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 3lo3_1_Q DATA FIRST_RESID -1 DATA SEQUENCE SNATAYIIVG LTPKDAEKLQ QYGARVASTL AKYSGEVLVK GSVEQLHGKF DATA SEQUENCE EHKAQVILEF PSREDAYNWY HSEEYQALIS TRDLGXDSQF QLIG 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 0.000 174.612 174.600 0.020 0.000 1.055 -1 S CA 0.000 58.210 58.200 0.017 0.000 1.107 -1 S CB 0.000 63.213 63.200 0.022 0.000 0.593 0 N N 0.131 118.844 118.700 0.023 0.000 2.459 0 N HA 0.627 5.367 4.740 0.000 0.000 0.288 0 N C -0.688 174.842 175.510 0.034 0.000 1.186 0 N CA -0.773 52.292 53.050 0.025 0.000 0.917 0 N CB 1.569 40.068 38.487 0.021 0.000 1.219 0 N HN 0.736 nan 8.380 nan 0.000 0.525 1 A N 1.014 123.856 122.820 0.037 0.000 3.004 1 A HA 0.271 4.591 4.320 0.000 0.000 0.286 1 A C 0.110 177.726 177.584 0.054 0.000 1.632 1 A CA -0.544 51.523 52.037 0.050 0.000 1.339 1 A CB -1.344 17.682 19.000 0.043 0.000 1.136 1 A HN 0.640 nan 8.150 nan 0.000 0.577 2 T N 1.851 116.438 114.554 0.056 0.000 2.946 2 T HA 0.367 4.718 4.350 0.000 0.000 0.312 2 T C 0.679 175.390 174.700 0.019 0.000 1.066 2 T CA 1.060 63.159 62.100 -0.002 0.000 1.138 2 T CB 0.673 69.539 68.868 -0.003 0.000 1.014 2 T HN 0.885 nan 8.240 nan 0.000 0.544 3 A N 2.665 125.432 122.820 -0.088 0.000 2.346 3 A HA 0.848 5.168 4.320 0.000 0.000 0.313 3 A C -1.501 175.991 177.584 -0.153 0.000 1.140 3 A CA -0.794 51.264 52.037 0.034 0.000 0.826 3 A CB 1.170 20.216 19.000 0.077 0.000 1.332 3 A HN 0.816 nan 8.150 nan 0.000 0.457 4 Y N -1.006 119.393 120.300 0.166 0.000 2.513 4 Y HA 0.554 5.104 4.550 0.000 0.000 0.340 4 Y C -0.498 175.498 175.900 0.161 0.000 1.055 4 Y CA -0.396 57.802 58.100 0.164 0.000 1.020 4 Y CB 2.130 40.632 38.460 0.071 0.000 1.301 4 Y HN 0.525 nan 8.280 nan 0.000 0.453 5 I N 4.688 125.455 120.570 0.329 0.000 2.404 5 I HA 0.479 4.649 4.170 0.000 0.000 0.293 5 I C -0.730 175.464 176.117 0.129 0.000 0.992 5 I CA -0.890 60.546 61.300 0.227 0.000 1.149 5 I CB 1.701 39.872 38.000 0.285 0.000 1.315 5 I HN 0.515 nan 8.210 nan 0.000 0.446 6 I N 6.947 127.557 120.570 0.066 0.000 2.378 6 I HA 0.652 4.822 4.170 0.000 0.000 0.291 6 I C -0.764 175.289 176.117 -0.106 0.000 0.992 6 I CA -0.573 60.722 61.300 -0.008 0.000 1.154 6 I CB 1.792 39.794 38.000 0.004 0.000 1.315 6 I HN 0.399 nan 8.210 nan 0.000 0.448 7 V N 5.676 125.465 119.914 -0.208 0.000 2.483 7 V HA 0.917 5.037 4.120 0.000 0.000 0.295 7 V C 0.174 176.179 176.094 -0.148 0.000 1.035 7 V CA 0.093 62.171 62.300 -0.369 0.000 0.896 7 V CB 1.103 32.465 31.823 -0.768 0.000 0.986 7 V HN 0.986 nan 8.190 nan 0.000 0.447 8 G N 6.998 115.723 108.800 -0.125 0.000 2.343 8 G HA2 0.678 4.638 3.960 0.000 0.000 0.319 8 G HA3 0.678 4.638 3.960 0.000 0.000 0.319 8 G C -0.863 173.743 174.900 -0.490 0.000 1.126 8 G CA -0.559 44.502 45.100 -0.065 0.000 0.889 8 G HN 1.397 nan 8.290 nan 0.000 0.457 9 L N -0.254 120.829 121.223 -0.233 0.000 2.424 9 L HA 0.873 5.213 4.340 0.000 0.000 0.258 9 L C -1.099 175.846 176.870 0.126 0.000 0.995 9 L CA -0.861 53.882 54.840 -0.162 0.000 0.821 9 L CB 1.315 43.350 42.059 -0.040 0.000 1.383 9 L HN 0.354 nan 8.230 nan 0.000 0.410 10 T N 1.688 116.367 114.554 0.209 0.000 2.906 10 T HA 0.529 4.879 4.350 0.000 0.000 0.302 10 T C -2.661 172.099 174.700 0.101 0.000 1.002 10 T CA -0.922 61.281 62.100 0.173 0.000 0.988 10 T CB 1.572 70.547 68.868 0.179 0.000 0.972 10 T HN 0.488 nan 8.240 nan 0.000 0.447 11 P HA 0.154 nan 4.420 nan 0.000 0.265 11 P C 0.494 177.820 177.300 0.044 0.000 1.187 11 P CA -0.031 63.104 63.100 0.059 0.000 0.766 11 P CB 1.037 32.771 31.700 0.055 0.000 0.820 12 K N 0.961 121.382 120.400 0.035 0.000 2.378 12 K HA 0.108 4.428 4.320 0.000 0.000 0.222 12 K C 0.012 176.625 176.600 0.021 0.000 1.178 12 K CA 0.225 56.526 56.287 0.023 0.000 0.827 12 K CB 0.301 32.810 32.500 0.015 0.000 1.412 12 K HN 0.426 nan 8.250 nan 0.000 0.443 13 D N 0.234 120.647 120.400 0.022 0.000 2.471 13 D HA 0.297 4.938 4.640 0.000 0.000 0.245 13 D C 0.213 176.532 176.300 0.031 0.000 1.116 13 D CA -0.140 53.873 54.000 0.021 0.000 0.853 13 D CB 1.921 42.729 40.800 0.014 0.000 1.123 13 D HN 0.219 nan 8.370 nan 0.000 0.540 14 A N 4.145 126.984 122.820 0.032 0.000 1.978 14 A HA -0.165 4.155 4.320 0.000 0.000 0.220 14 A C 1.808 179.417 177.584 0.042 0.000 1.170 14 A CA 1.254 53.314 52.037 0.039 0.000 0.636 14 A CB -0.168 18.851 19.000 0.033 0.000 0.810 14 A HN 0.691 nan 8.150 nan 0.000 0.448 15 E N -0.298 119.923 120.200 0.034 0.000 2.028 15 E HA -0.153 4.197 4.350 0.000 0.000 0.190 15 E C 1.849 178.476 176.600 0.044 0.000 0.984 15 E CA 1.055 57.475 56.400 0.034 0.000 0.800 15 E CB -0.103 29.611 29.700 0.024 0.000 0.758 15 E HN 0.357 nan 8.360 nan 0.000 0.448 16 K N 0.933 121.357 120.400 0.041 0.000 2.147 16 K HA -0.086 4.234 4.320 0.000 0.000 0.205 16 K C 2.207 178.861 176.600 0.091 0.000 1.049 16 K CA 0.506 56.823 56.287 0.049 0.000 0.936 16 K CB -0.544 31.971 32.500 0.024 0.000 0.722 16 K HN 0.197 nan 8.250 nan 0.000 0.446 17 L N 1.357 122.634 121.223 0.089 0.000 1.994 17 L HA -0.243 4.097 4.340 0.000 0.000 0.208 17 L C 2.872 179.840 176.870 0.164 0.000 1.071 17 L CA 1.705 56.626 54.840 0.135 0.000 0.745 17 L CB -0.343 41.776 42.059 0.101 0.000 0.892 17 L HN 0.350 nan 8.230 nan 0.000 0.431 18 Q N -0.639 119.225 119.800 0.106 0.000 2.224 18 Q HA -0.275 4.066 4.340 0.000 0.000 0.203 18 Q C 2.014 178.064 176.000 0.084 0.000 0.970 18 Q CA 1.478 57.332 55.803 0.085 0.000 0.865 18 Q CB -0.064 28.709 28.738 0.057 0.000 0.922 18 Q HN 0.539 nan 8.270 nan 0.000 0.445 19 Q N -0.517 119.340 119.800 0.094 0.000 1.993 19 Q HA -0.222 4.118 4.340 0.000 0.000 0.202 19 Q C 1.872 177.941 176.000 0.114 0.000 0.984 19 Q CA 1.787 57.640 55.803 0.084 0.000 0.837 19 Q CB -0.315 28.468 28.738 0.074 0.000 0.902 19 Q HN 0.564 nan 8.270 nan 0.000 0.423 20 Y N 0.205 120.521 120.300 0.027 0.000 2.053 20 Y HA -0.237 4.314 4.550 0.000 0.000 0.277 20 Y C 2.020 177.967 175.900 0.078 0.000 1.159 20 Y CA 2.172 60.296 58.100 0.041 0.000 1.125 20 Y CB -0.973 37.519 38.460 0.054 0.000 0.969 20 Y HN 0.176 nan 8.280 nan 0.000 0.492 21 G N -0.275 108.535 108.800 0.017 0.000 2.440 21 G HA2 -0.285 3.675 3.960 0.000 0.000 0.218 21 G HA3 -0.285 3.675 3.960 0.000 0.000 0.218 21 G C 1.786 176.640 174.900 -0.075 0.000 1.154 21 G CA 1.156 46.209 45.100 -0.078 0.000 0.767 21 G HN 0.685 nan 8.290 nan 0.000 0.552 22 A N -0.146 122.661 122.820 -0.022 0.000 2.070 22 A HA 0.105 4.426 4.320 0.000 0.000 0.220 22 A C 2.352 179.922 177.584 -0.022 0.000 1.159 22 A CA 1.525 53.555 52.037 -0.011 0.000 0.656 22 A CB -0.227 18.778 19.000 0.009 0.000 0.800 22 A HN 0.365 nan 8.150 nan 0.000 0.453 23 R N -1.679 118.792 120.500 -0.049 0.000 2.254 23 R HA 0.169 4.510 4.340 0.000 0.000 0.193 23 R C 1.723 178.009 176.300 -0.023 0.000 0.929 23 R CA 0.482 56.565 56.100 -0.030 0.000 1.038 23 R CB 0.109 30.397 30.300 -0.021 0.000 1.009 23 R HN 0.307 nan 8.270 nan 0.000 0.512 24 V N 0.982 120.832 119.914 -0.105 0.000 2.332 24 V HA -0.269 3.851 4.120 0.000 0.000 0.248 24 V C 2.352 178.521 176.094 0.125 0.000 1.055 24 V CA 2.175 64.476 62.300 0.001 0.000 1.038 24 V CB -0.538 31.194 31.823 -0.151 0.000 0.651 24 V HN 0.417 nan 8.190 nan 0.000 0.450 25 A N 0.591 123.437 122.820 0.043 0.000 1.917 25 A HA -0.253 4.067 4.320 0.000 0.000 0.219 25 A C 2.522 180.150 177.584 0.072 0.000 1.182 25 A CA 2.536 54.594 52.037 0.035 0.000 0.633 25 A CB -0.801 18.200 19.000 0.002 0.000 0.819 25 A HN 0.719 nan 8.150 nan 0.000 0.448 26 S N -0.513 115.239 115.700 0.085 0.000 2.481 26 S HA -0.113 4.357 4.470 0.000 0.000 0.231 26 S C 1.764 176.464 174.600 0.166 0.000 0.996 26 S CA 1.665 59.922 58.200 0.094 0.000 0.942 26 S CB -1.124 62.117 63.200 0.068 0.000 0.768 26 S HN 0.824 nan 8.310 nan 0.000 0.520 27 T N -0.206 114.501 114.554 0.256 0.000 3.085 27 T HA 0.252 4.603 4.350 0.000 0.000 0.263 27 T C 1.599 176.646 174.700 0.578 0.000 1.127 27 T CA 0.327 62.672 62.100 0.409 0.000 1.103 27 T CB -0.538 68.625 68.868 0.491 0.000 0.921 27 T HN 0.390 nan 8.240 nan 0.000 0.510 28 L N 0.743 122.177 121.223 0.353 0.000 2.068 28 L HA 0.191 4.531 4.340 0.000 0.000 0.204 28 L C 3.308 180.299 176.870 0.202 0.000 1.076 28 L CA 0.892 55.842 54.840 0.185 0.000 0.753 28 L CB -0.975 41.026 42.059 -0.097 0.000 0.910 28 L HN 0.332 nan 8.230 nan 0.000 0.439 29 A N 0.661 123.549 122.820 0.114 0.000 1.906 29 A HA -0.387 3.933 4.320 0.000 0.000 0.222 29 A C 2.356 179.961 177.584 0.035 0.000 1.282 29 A CA 2.757 54.826 52.037 0.054 0.000 0.675 29 A CB -0.855 18.166 19.000 0.035 0.000 0.838 29 A HN 0.385 nan 8.150 nan 0.000 0.469 30 K N -1.961 118.442 120.400 0.004 0.000 2.281 30 K HA -0.169 4.151 4.320 0.000 0.000 0.203 30 K C 0.856 177.221 176.600 -0.392 0.000 1.046 30 K CA 1.646 57.793 56.287 -0.232 0.000 0.938 30 K CB -0.197 32.076 32.500 -0.379 0.000 0.737 30 K HN 0.668 nan 8.250 nan 0.000 0.458 31 Y N 0.078 120.480 120.300 0.171 0.000 2.485 31 Y HA 0.197 4.747 4.550 0.000 0.000 0.260 31 Y C 0.565 176.577 175.900 0.186 0.000 1.173 31 Y CA -0.175 58.057 58.100 0.220 0.000 1.252 31 Y CB 0.598 39.272 38.460 0.356 0.000 1.123 31 Y HN -0.085 nan 8.280 nan 0.000 0.524 32 S N 0.335 116.120 115.700 0.141 0.000 3.521 32 S HA -0.190 4.280 4.470 0.000 0.000 0.362 32 S C 0.940 175.503 174.600 -0.060 0.000 1.044 32 S CA 0.383 58.605 58.200 0.036 0.000 1.091 32 S CB -1.466 61.754 63.200 0.034 0.000 0.908 32 S HN 0.739 nan 8.310 nan 0.000 0.473 33 G N 0.448 109.177 108.800 -0.117 0.000 2.503 33 G HA2 0.511 4.471 3.960 0.000 0.000 0.257 33 G HA3 0.511 4.471 3.960 0.000 0.000 0.257 33 G C -0.427 174.154 174.900 -0.531 0.000 1.214 33 G CA -0.251 44.448 45.100 -0.669 0.000 0.839 33 G HN 0.485 nan 8.290 nan 0.000 0.559 34 E N 0.166 119.965 120.200 -0.670 0.000 2.354 34 E HA 0.317 4.668 4.350 0.000 0.000 0.283 34 E C -1.479 174.894 176.600 -0.377 0.000 0.938 34 E CA -0.747 55.414 56.400 -0.398 0.000 0.777 34 E CB 2.146 31.673 29.700 -0.288 0.000 1.222 34 E HN 0.291 nan 8.360 nan 0.000 0.423 35 V N 5.709 125.474 119.914 -0.249 0.000 2.427 35 V HA 0.056 4.176 4.120 0.000 0.000 0.268 35 V C 0.974 176.997 176.094 -0.119 0.000 1.046 35 V CA -0.091 62.101 62.300 -0.179 0.000 0.970 35 V CB 0.854 32.606 31.823 -0.119 0.000 1.001 35 V HN 0.756 nan 8.190 nan 0.000 0.476 36 L N 6.875 128.045 121.223 -0.089 0.000 2.202 36 L HA 0.292 4.632 4.340 0.000 0.000 0.205 36 L C 0.480 177.333 176.870 -0.029 0.000 1.083 36 L CA 1.600 56.417 54.840 -0.039 0.000 0.790 36 L CB 0.547 42.621 42.059 0.025 0.000 0.942 36 L HN 0.480 nan 8.230 nan 0.000 0.452 37 V N -0.288 119.609 119.914 -0.029 0.000 3.048 37 V HA 0.432 4.552 4.120 0.000 0.000 0.303 37 V C -1.322 174.759 176.094 -0.022 0.000 1.214 37 V CA -1.020 61.266 62.300 -0.024 0.000 0.984 37 V CB 2.042 33.851 31.823 -0.024 0.000 1.054 37 V HN 0.262 nan 8.190 nan 0.000 0.430 38 K N 1.630 122.021 120.400 -0.014 0.000 2.535 38 K HA 0.907 5.227 4.320 0.000 0.000 0.251 38 K C -0.507 176.095 176.600 0.003 0.000 0.942 38 K CA -0.766 55.520 56.287 -0.003 0.000 0.798 38 K CB 2.705 35.207 32.500 0.004 0.000 1.267 38 K HN 1.238 nan 8.250 nan 0.000 0.434 39 G N 0.803 109.610 108.800 0.011 0.000 2.556 39 G HA2 0.318 4.278 3.960 0.000 0.000 0.294 39 G HA3 0.318 4.278 3.960 0.000 0.000 0.294 39 G C -1.303 173.614 174.900 0.029 0.000 1.516 39 G CA -0.888 44.221 45.100 0.015 0.000 0.824 39 G HN 0.420 nan 8.290 nan 0.000 0.535 40 S N -0.979 114.742 115.700 0.034 0.000 2.585 40 S HA 0.441 4.911 4.470 0.000 0.000 0.273 40 S C 0.465 175.090 174.600 0.041 0.000 1.339 40 S CA -0.409 57.820 58.200 0.048 0.000 1.028 40 S CB 1.585 64.811 63.200 0.044 0.000 0.906 40 S HN 0.644 nan 8.310 nan 0.000 0.528 41 V N 2.415 122.368 119.914 0.065 0.000 2.407 41 V HA 0.284 4.404 4.120 0.000 0.000 0.278 41 V C 0.334 176.454 176.094 0.043 0.000 1.037 41 V CA -0.363 61.967 62.300 0.051 0.000 0.900 41 V CB 1.204 33.100 31.823 0.122 0.000 0.983 41 V HN 0.853 nan 8.190 nan 0.000 0.459 42 E N 4.419 124.628 120.200 0.016 0.000 2.151 42 E HA 0.290 4.640 4.350 0.000 0.000 0.275 42 E C -0.704 175.901 176.600 0.008 0.000 0.936 42 E CA -0.793 55.617 56.400 0.017 0.000 0.777 42 E CB 1.009 30.714 29.700 0.009 0.000 1.108 42 E HN 0.552 nan 8.360 nan 0.000 0.401 43 Q N 4.081 123.894 119.800 0.023 0.000 2.304 43 Q HA 0.123 4.463 4.340 0.000 0.000 0.260 43 Q C 0.688 176.699 176.000 0.018 0.000 0.965 43 Q CA 0.240 56.055 55.803 0.019 0.000 0.898 43 Q CB 1.484 30.243 28.738 0.035 0.000 1.196 43 Q HN 0.760 nan 8.270 nan 0.000 0.402 44 L N 1.340 122.578 121.223 0.024 0.000 2.470 44 L HA 0.169 4.509 4.340 0.000 0.000 0.219 44 L C 0.808 177.747 176.870 0.114 0.000 1.071 44 L CA 0.331 55.199 54.840 0.047 0.000 0.850 44 L CB 0.375 42.453 42.059 0.033 0.000 1.040 44 L HN 0.608 nan 8.230 nan 0.000 0.475 45 H N -0.542 118.525 119.070 -0.005 0.000 3.094 45 H HA 0.389 4.945 4.556 0.000 0.000 0.346 45 H C -0.365 174.973 175.328 0.016 0.000 1.238 45 H CA 0.371 56.421 56.048 0.004 0.000 1.209 45 H CB 1.867 31.628 29.762 -0.002 0.000 1.911 45 H HN 0.153 nan 8.280 nan 0.000 0.540 46 G N 2.747 111.060 108.800 -0.812 0.000 2.796 46 G HA2 -0.197 3.763 3.960 0.000 0.000 0.226 46 G HA3 -0.197 3.763 3.960 0.000 0.000 0.226 46 G C -1.307 173.497 174.900 -0.160 0.000 1.381 46 G CA -0.170 44.608 45.100 -0.537 0.000 0.867 46 G HN 0.697 nan 8.290 nan 0.000 0.552 47 K N -0.833 119.531 120.400 -0.059 0.000 2.221 47 K HA 0.652 4.972 4.320 0.000 0.000 0.258 47 K C -1.069 175.617 176.600 0.143 0.000 0.944 47 K CA -0.592 55.709 56.287 0.024 0.000 0.823 47 K CB 1.919 34.413 32.500 -0.010 0.000 1.113 47 K HN 0.436 nan 8.250 nan 0.000 0.431 48 F N 2.935 122.871 119.950 -0.024 0.000 2.477 48 F HA 0.185 4.712 4.527 0.000 0.000 0.335 48 F C 0.887 176.675 175.800 -0.020 0.000 1.130 48 F CA -1.117 56.885 58.000 0.003 0.000 0.948 48 F CB 1.227 40.244 39.000 0.029 0.000 1.154 48 F HN 0.678 nan 8.300 nan 0.000 0.439 49 E N 3.036 122.933 120.200 -0.506 0.000 2.204 49 E HA -0.104 4.246 4.350 0.000 0.000 0.195 49 E C 0.076 176.295 176.600 -0.636 0.000 0.990 49 E CA 1.028 57.113 56.400 -0.525 0.000 0.821 49 E CB -0.165 29.190 29.700 -0.575 0.000 0.750 49 E HN 0.510 nan 8.360 nan 0.000 0.477 50 H N 0.191 118.829 119.070 -0.720 0.000 2.530 50 H HA 0.300 4.856 4.556 0.000 0.000 0.342 50 H C 0.947 176.259 175.328 -0.027 0.000 1.312 50 H CA -0.450 55.381 56.048 -0.362 0.000 1.376 50 H CB 1.143 30.674 29.762 -0.384 0.000 1.692 50 H HN -0.072 nan 8.280 nan 0.000 0.622 51 K N -0.356 120.173 120.400 0.215 0.000 2.370 51 K HA 0.373 4.693 4.320 0.000 0.000 0.194 51 K C 0.191 176.911 176.600 0.200 0.000 1.070 51 K CA 0.094 56.487 56.287 0.177 0.000 0.998 51 K CB 1.318 33.884 32.500 0.110 0.000 0.911 51 K HN 0.514 nan 8.250 nan 0.000 0.533 52 A N 1.065 124.025 122.820 0.234 0.000 2.609 52 A HA 0.575 4.896 4.320 0.000 0.000 0.291 52 A C -1.540 176.144 177.584 0.167 0.000 1.096 52 A CA -0.731 51.405 52.037 0.165 0.000 0.684 52 A CB 1.518 20.580 19.000 0.102 0.000 1.282 52 A HN -0.003 nan 8.150 nan 0.000 0.412 53 Q N -0.138 119.711 119.800 0.083 0.000 2.389 53 Q HA 0.615 4.955 4.340 0.000 0.000 0.277 53 Q C -1.249 174.750 176.000 -0.003 0.000 1.082 53 Q CA -0.863 54.960 55.803 0.033 0.000 0.810 53 Q CB 2.511 31.243 28.738 -0.009 0.000 1.374 53 Q HN 1.218 nan 8.270 nan 0.000 0.422 54 V N 1.010 120.906 119.914 -0.030 0.000 2.914 54 V HA 0.693 4.813 4.120 0.000 0.000 0.314 54 V C -1.405 174.662 176.094 -0.045 0.000 1.084 54 V CA -0.705 61.575 62.300 -0.033 0.000 0.963 54 V CB 1.881 33.694 31.823 -0.018 0.000 1.025 54 V HN 0.751 nan 8.190 nan 0.000 0.432 55 I N 5.748 126.301 120.570 -0.030 0.000 2.382 55 I HA 0.424 4.594 4.170 0.000 0.000 0.286 55 I C -1.135 174.972 176.117 -0.017 0.000 1.002 55 I CA -0.673 60.630 61.300 0.006 0.000 1.135 55 I CB 1.622 39.640 38.000 0.030 0.000 1.288 55 I HN 0.384 nan 8.210 nan 0.000 0.448 56 L N 6.135 127.341 121.223 -0.029 0.000 2.325 56 L HA 0.467 4.807 4.340 0.000 0.000 0.279 56 L C 0.104 176.838 176.870 -0.227 0.000 1.054 56 L CA -0.405 54.309 54.840 -0.210 0.000 0.804 56 L CB 1.218 43.119 42.059 -0.263 0.000 1.200 56 L HN 0.611 nan 8.230 nan 0.000 0.436 57 E N 2.889 122.754 120.200 -0.558 0.000 2.218 57 E HA 0.531 4.881 4.350 0.000 0.000 0.263 57 E C -1.685 174.434 176.600 -0.802 0.000 0.879 57 E CA -0.373 55.636 56.400 -0.651 0.000 0.762 57 E CB 1.018 30.435 29.700 -0.473 0.000 1.166 57 E HN 0.336 nan 8.360 nan 0.000 0.415 58 F N 3.410 123.144 119.950 -0.360 0.000 2.598 58 F HA 0.429 4.956 4.527 0.000 0.000 0.327 58 F C -1.631 174.065 175.800 -0.173 0.000 1.057 58 F CA -2.274 55.608 58.000 -0.197 0.000 0.957 58 F CB 1.656 40.593 39.000 -0.105 0.000 1.278 58 F HN 0.378 nan 8.300 nan 0.000 0.484 59 P HA 0.006 nan 4.420 nan 0.000 0.225 59 P C -0.350 176.984 177.300 0.056 0.000 1.156 59 P CA 0.808 63.933 63.100 0.042 0.000 0.787 59 P CB 0.247 31.976 31.700 0.049 0.000 0.802 60 S N -2.568 113.188 115.700 0.093 0.000 2.607 60 S HA 0.424 4.894 4.470 0.000 0.000 0.273 60 S C 0.851 175.485 174.600 0.058 0.000 1.148 60 S CA -0.933 57.307 58.200 0.066 0.000 0.833 60 S CB 1.972 65.208 63.200 0.061 0.000 1.130 60 S HN -0.149 nan 8.310 nan 0.000 0.470 61 R N 1.051 121.574 120.500 0.039 0.000 2.105 61 R HA -0.154 4.187 4.340 0.000 0.000 0.239 61 R C 2.023 178.332 176.300 0.016 0.000 1.135 61 R CA 2.223 58.338 56.100 0.024 0.000 0.967 61 R CB -0.427 29.884 30.300 0.019 0.000 0.861 61 R HN 0.923 nan 8.270 nan 0.000 0.442 62 E N -0.348 119.868 120.200 0.026 0.000 2.107 62 E HA -0.178 4.172 4.350 0.000 0.000 0.191 62 E C 1.023 177.683 176.600 0.101 0.000 0.982 62 E CA 1.121 57.550 56.400 0.049 0.000 0.809 62 E CB -0.209 29.509 29.700 0.029 0.000 0.756 62 E HN 0.309 nan 8.360 nan 0.000 0.459 63 D N 1.444 121.904 120.400 0.100 0.000 2.178 63 D HA -0.099 4.541 4.640 0.000 0.000 0.201 63 D C 1.962 178.185 176.300 -0.129 0.000 0.980 63 D CA 1.576 55.679 54.000 0.171 0.000 0.842 63 D CB -0.104 40.856 40.800 0.266 0.000 0.948 63 D HN 0.365 nan 8.370 nan 0.000 0.472 64 A N 0.097 122.649 122.820 -0.448 0.000 1.872 64 A HA -0.179 4.141 4.320 0.000 0.000 0.214 64 A C 2.178 179.559 177.584 -0.338 0.000 1.187 64 A CA 1.017 52.371 52.037 -1.138 0.000 0.614 64 A CB -1.055 17.423 19.000 -0.869 0.000 0.826 64 A HN 0.335 nan 8.150 nan 0.000 0.442 65 Y N 1.217 121.411 120.300 -0.177 0.000 2.293 65 Y HA -0.186 4.365 4.550 0.000 0.000 0.291 65 Y C 2.021 177.981 175.900 0.101 0.000 1.137 65 Y CA 1.930 60.048 58.100 0.030 0.000 1.202 65 Y CB -0.059 38.406 38.460 0.008 0.000 0.990 65 Y HN 0.321 nan 8.280 nan 0.000 0.537 66 N N -0.430 118.337 118.700 0.113 0.000 2.250 66 N HA -0.169 4.571 4.740 0.000 0.000 0.181 66 N C 1.382 176.597 175.510 -0.492 0.000 1.017 66 N CA 1.229 54.259 53.050 -0.034 0.000 0.866 66 N CB -1.062 37.511 38.487 0.142 0.000 0.985 66 N HN 0.607 nan 8.380 nan 0.000 0.429 67 W N 1.672 122.386 121.300 -0.977 0.000 2.298 67 W HA -0.287 4.373 4.660 0.000 0.000 0.328 67 W C 2.184 178.421 176.519 -0.470 0.000 1.259 67 W CA 1.580 58.349 57.345 -0.960 0.000 1.251 67 W CB -1.155 28.000 29.460 -0.509 0.000 1.161 67 W HN 0.132 nan 8.180 nan 0.000 0.466 68 Y N 0.083 119.953 120.300 -0.717 0.000 2.315 68 Y HA -0.252 4.299 4.550 0.000 0.000 0.288 68 Y C 1.921 177.365 175.900 -0.760 0.000 1.154 68 Y CA 2.583 60.086 58.100 -0.996 0.000 1.229 68 Y CB -0.625 37.445 38.460 -0.649 0.000 0.980 68 Y HN 0.137 nan 8.280 nan 0.000 0.540 69 H N -1.463 117.350 119.070 -0.428 0.000 2.586 69 H HA 0.216 4.772 4.556 0.000 0.000 0.273 69 H C 0.898 176.082 175.328 -0.241 0.000 0.997 69 H CA 0.288 56.142 56.048 -0.323 0.000 1.177 69 H CB 0.057 29.629 29.762 -0.316 0.000 1.471 69 H HN 0.108 nan 8.280 nan 0.000 0.538 70 S N -0.095 115.489 115.700 -0.194 0.000 2.600 70 S HA 0.043 4.513 4.470 0.000 0.000 0.265 70 S C 1.229 175.782 174.600 -0.079 0.000 1.325 70 S CA -0.636 57.525 58.200 -0.064 0.000 1.002 70 S CB 1.589 64.802 63.200 0.022 0.000 0.921 70 S HN 0.382 nan 8.310 nan 0.000 0.554 71 E N 1.014 121.209 120.200 -0.009 0.000 2.107 71 E HA -0.139 4.211 4.350 0.000 0.000 0.191 71 E C 1.944 178.517 176.600 -0.046 0.000 0.982 71 E CA 1.158 57.537 56.400 -0.035 0.000 0.809 71 E CB -0.098 29.601 29.700 -0.002 0.000 0.756 71 E HN 0.806 nan 8.360 nan 0.000 0.459 72 E N 0.484 120.693 120.200 0.015 0.000 2.153 72 E HA -0.219 4.131 4.350 0.000 0.000 0.194 72 E C 1.792 178.388 176.600 -0.008 0.000 0.988 72 E CA 1.072 57.491 56.400 0.032 0.000 0.811 72 E CB -0.544 29.224 29.700 0.113 0.000 0.746 72 E HN 0.406 nan 8.360 nan 0.000 0.466 73 Y N 1.698 121.872 120.300 -0.209 0.000 2.301 73 Y HA 0.022 4.572 4.550 0.000 0.000 0.295 73 Y C 2.336 178.000 175.900 -0.394 0.000 1.119 73 Y CA 1.011 58.891 58.100 -0.367 0.000 1.162 73 Y CB 0.134 38.090 38.460 -0.840 0.000 1.046 73 Y HN -0.149 nan 8.280 nan 0.000 0.538 74 Q N 0.125 119.679 119.800 -0.410 0.000 2.234 74 Q HA -0.161 4.179 4.340 0.000 0.000 0.206 74 Q C 2.313 178.093 176.000 -0.367 0.000 0.980 74 Q CA 1.244 56.782 55.803 -0.443 0.000 0.869 74 Q CB -0.495 28.063 28.738 -0.299 0.000 0.912 74 Q HN 0.602 nan 8.270 nan 0.000 0.436 75 A N 0.419 123.075 122.820 -0.273 0.000 2.121 75 A HA -0.058 4.262 4.320 0.000 0.000 0.218 75 A C 1.942 179.401 177.584 -0.207 0.000 1.154 75 A CA 0.631 52.553 52.037 -0.192 0.000 0.679 75 A CB -0.326 18.605 19.000 -0.116 0.000 0.795 75 A HN 0.315 nan 8.150 nan 0.000 0.458 76 L N -0.849 120.184 121.223 -0.316 0.000 2.558 76 L HA 0.121 4.461 4.340 0.000 0.000 0.225 76 L C 1.915 178.647 176.870 -0.230 0.000 1.128 76 L CA 0.074 54.793 54.840 -0.202 0.000 0.868 76 L CB -0.361 41.614 42.059 -0.141 0.000 1.006 76 L HN 0.325 nan 8.230 nan 0.000 0.454 77 I N -0.378 119.960 120.570 -0.386 0.000 2.252 77 I HA -0.217 3.953 4.170 0.000 0.000 0.245 77 I C 2.555 178.530 176.117 -0.236 0.000 1.102 77 I CA 0.925 62.001 61.300 -0.374 0.000 1.385 77 I CB -0.186 37.557 38.000 -0.428 0.000 1.064 77 I HN 0.186 nan 8.210 nan 0.000 0.414 78 S N 0.605 116.199 115.700 -0.178 0.000 2.372 78 S HA -0.217 4.253 4.470 0.000 0.000 0.227 78 S C 2.039 176.577 174.600 -0.103 0.000 1.044 78 S CA 2.267 60.394 58.200 -0.121 0.000 1.050 78 S CB -0.502 62.642 63.200 -0.093 0.000 0.901 78 S HN 0.489 nan 8.310 nan 0.000 0.447 79 T N 1.676 116.178 114.554 -0.087 0.000 2.737 79 T HA -0.092 4.258 4.350 0.000 0.000 0.265 79 T C 1.879 176.521 174.700 -0.097 0.000 1.038 79 T CA 1.182 63.253 62.100 -0.048 0.000 1.144 79 T CB -0.266 68.612 68.868 0.017 0.000 0.866 79 T HN 0.349 nan 8.240 nan 0.000 0.434 80 R N 0.999 121.373 120.500 -0.210 0.000 2.103 80 R HA -0.181 4.159 4.340 0.000 0.000 0.242 80 R C 1.610 177.736 176.300 -0.289 0.000 1.142 80 R CA 1.992 57.790 56.100 -0.503 0.000 0.960 80 R CB -0.303 29.494 30.300 -0.838 0.000 0.858 80 R HN 0.294 nan 8.270 nan 0.000 0.439 81 D N 0.164 120.449 120.400 -0.193 0.000 2.194 81 D HA -0.068 4.573 4.640 0.000 0.000 0.204 81 D C 1.937 178.195 176.300 -0.071 0.000 0.964 81 D CA 0.754 54.684 54.000 -0.116 0.000 0.846 81 D CB 0.006 40.745 40.800 -0.103 0.000 0.962 81 D HN 0.284 nan 8.370 nan 0.000 0.490 82 L N 0.328 121.511 121.223 -0.067 0.000 2.109 82 L HA 0.090 4.430 4.340 0.000 0.000 0.207 82 L C 1.698 178.553 176.870 -0.025 0.000 1.086 82 L CA 0.530 55.348 54.840 -0.037 0.000 0.760 82 L CB -0.518 41.523 42.059 -0.030 0.000 0.910 82 L HN -0.034 nan 8.230 nan 0.000 0.437 86 S N 0.368 116.127 115.700 0.098 0.000 2.595 86 S HA 0.560 5.030 4.470 0.000 0.000 0.270 86 S C -1.745 172.873 174.600 0.031 0.000 1.145 86 S CA -0.958 57.194 58.200 -0.079 0.000 0.825 86 S CB 2.322 65.602 63.200 0.134 0.000 1.107 86 S HN 0.448 nan 8.310 nan 0.000 0.461 87 Q N 0.762 120.519 119.800 -0.072 0.000 2.337 87 Q HA 0.681 5.021 4.340 0.000 0.000 0.270 87 Q C -1.843 174.268 176.000 0.185 0.000 1.043 87 Q CA -0.780 55.093 55.803 0.117 0.000 0.794 87 Q CB 1.410 30.193 28.738 0.075 0.000 1.281 87 Q HN 0.638 nan 8.270 nan 0.000 0.446 88 F N 1.980 121.928 119.950 -0.004 0.000 2.426 88 F HA 0.365 4.892 4.527 0.000 0.000 0.348 88 F C -0.231 175.553 175.800 -0.027 0.000 1.124 88 F CA -0.767 57.231 58.000 -0.002 0.000 1.008 88 F CB 2.180 41.142 39.000 -0.063 0.000 1.139 88 F HN 0.526 nan 8.300 nan 0.000 0.452 89 Q N 3.249 123.125 119.800 0.126 0.000 2.342 89 Q HA 0.589 4.930 4.340 0.000 0.000 0.267 89 Q C -1.411 174.651 176.000 0.104 0.000 1.038 89 Q CA -0.818 55.043 55.803 0.098 0.000 0.832 89 Q CB 2.749 31.538 28.738 0.085 0.000 1.323 89 Q HN 0.542 nan 8.270 nan 0.000 0.448 90 L N 2.971 124.251 121.223 0.095 0.000 2.313 90 L HA 0.687 5.028 4.340 0.000 0.000 0.283 90 L C -1.655 175.281 176.870 0.109 0.000 1.013 90 L CA -0.250 54.657 54.840 0.112 0.000 0.816 90 L CB 0.900 43.025 42.059 0.110 0.000 1.236 90 L HN 0.643 nan 8.230 nan 0.000 0.419 91 I N 4.872 125.523 120.570 0.135 0.000 2.582 91 I HA 0.949 5.119 4.170 0.000 0.000 0.292 91 I C 0.350 176.558 176.117 0.152 0.000 1.066 91 I CA -0.169 61.206 61.300 0.125 0.000 1.053 91 I CB 1.896 39.966 38.000 0.117 0.000 1.241 91 I HN 0.803 nan 8.210 nan 0.000 0.421 92 G N 0.000 108.867 108.800 0.112 0.000 5.446 92 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 92 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 92 G CA 0.000 45.168 45.100 0.113 0.000 0.502 92 G HN 0.000 nan 8.290 nan 0.000 0.925