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 3ofp_1_J DATA FIRST_RESID 5 DATA SEQUENCE RIRIRLKAFD HRLIDQATAE IVETAKRTGA QVRGPIPLPT RKERFTVLIS DATA SEQUENCE PHVNKDARDQ YEIRTHLRLV DIVEPTEKTV DALMRLDLAA GVDVQISL 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 5 R HA 0.000 nan 4.340 nan 0.000 0.208 5 R C 0.000 176.300 176.300 -0.001 0.000 0.893 5 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 5 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 6 I N 0.868 121.438 120.570 -0.001 0.000 2.571 6 I HA 0.357 4.527 4.170 0.000 0.000 0.289 6 I C -0.393 175.724 176.117 -0.001 0.000 1.115 6 I CA -0.493 60.807 61.300 -0.001 0.000 1.045 6 I CB 2.107 40.107 38.000 -0.001 0.000 1.238 6 I HN -0.032 nan 8.210 nan 0.000 0.424 7 R N 6.177 126.677 120.500 -0.001 0.000 2.396 7 R HA 0.499 4.839 4.340 0.000 0.000 0.292 7 R C -0.500 175.799 176.300 -0.001 0.000 1.240 7 R CA -0.417 55.683 56.100 -0.000 0.000 1.270 7 R CB 0.343 30.643 30.300 -0.000 0.000 1.108 7 R HN 0.637 nan 8.270 nan 0.000 0.573 8 I N -0.204 120.365 120.570 -0.001 0.000 2.293 8 I HA 0.319 4.489 4.170 0.000 0.000 0.299 8 I C -0.281 175.835 176.117 -0.002 0.000 1.153 8 I CA -0.488 60.811 61.300 -0.002 0.000 1.302 8 I CB 0.334 38.333 38.000 -0.002 0.000 1.460 8 I HN 0.162 nan 8.210 nan 0.000 0.552 9 R N 6.588 127.087 120.500 -0.003 0.000 2.248 9 R HA 0.457 4.797 4.340 0.000 0.000 0.328 9 R C -0.761 175.536 176.300 -0.005 0.000 1.067 9 R CA -0.390 55.709 56.100 -0.002 0.000 0.924 9 R CB 0.967 31.265 30.300 -0.003 0.000 1.013 9 R HN 0.699 nan 8.270 nan 0.000 0.454 10 L N 5.942 127.165 121.223 0.000 0.000 2.321 10 L HA 0.236 4.576 4.340 0.000 0.000 0.272 10 L C 0.341 177.213 176.870 0.004 0.000 1.050 10 L CA -0.600 54.239 54.840 -0.002 0.000 0.893 10 L CB 0.155 42.215 42.059 0.003 0.000 1.272 10 L HN 0.479 nan 8.230 nan 0.000 0.435 11 K N 2.349 122.740 120.400 -0.016 0.000 2.095 11 K HA 0.967 5.287 4.320 0.000 0.000 0.252 11 K C -0.647 175.913 176.600 -0.067 0.000 0.977 11 K CA -0.485 55.790 56.287 -0.020 0.000 0.900 11 K CB 2.859 35.334 32.500 -0.042 0.000 1.060 11 K HN 0.370 nan 8.250 nan 0.000 0.449 12 A N 0.854 123.635 122.820 -0.066 0.000 2.483 12 A HA 0.528 4.848 4.320 0.000 0.000 0.294 12 A C -0.678 176.866 177.584 -0.067 0.000 1.077 12 A CA -0.869 51.085 52.037 -0.138 0.000 0.633 12 A CB -0.000 18.984 19.000 -0.027 0.000 1.318 12 A HN 0.647 nan 8.150 nan 0.000 0.455 13 F N -0.359 119.624 119.950 0.055 0.000 2.582 13 F HA 0.197 4.724 4.527 0.000 0.000 0.290 13 F C 0.033 175.824 175.800 -0.015 0.000 1.115 13 F CA 0.144 58.170 58.000 0.044 0.000 1.445 13 F CB 0.754 39.763 39.000 0.014 0.000 1.126 13 F HN 0.373 nan 8.300 nan 0.000 0.574 14 D N -0.672 119.791 120.400 0.106 0.000 2.471 14 D HA 0.144 4.784 4.640 0.000 0.000 0.245 14 D C 0.738 176.965 176.300 -0.121 0.000 1.116 14 D CA -0.211 53.707 54.000 -0.136 0.000 0.853 14 D CB 0.612 41.367 40.800 -0.076 0.000 1.123 14 D HN 0.093 nan 8.370 nan 0.000 0.540 15 H N 2.921 122.025 119.070 0.057 0.000 2.319 15 H HA -0.149 4.407 4.556 0.000 0.000 0.297 15 H C 1.447 176.767 175.328 -0.013 0.000 1.097 15 H CA 1.063 57.099 56.048 -0.020 0.000 1.285 15 H CB -0.148 29.556 29.762 -0.097 0.000 1.368 15 H HN 0.375 nan 8.280 nan 0.000 0.495 16 R N 0.226 120.744 120.500 0.030 0.000 2.174 16 R HA -0.162 4.178 4.340 0.000 0.000 0.253 16 R C 2.287 178.594 176.300 0.012 0.000 1.165 16 R CA 1.683 57.794 56.100 0.019 0.000 0.984 16 R CB -0.303 29.991 30.300 -0.010 0.000 0.873 16 R HN 0.195 nan 8.270 nan 0.000 0.456 17 L N 0.158 121.383 121.223 0.004 0.000 2.269 17 L HA 0.147 4.487 4.340 0.000 0.000 0.200 17 L C 2.012 178.891 176.870 0.014 0.000 1.069 17 L CA 0.941 55.785 54.840 0.007 0.000 0.804 17 L CB -0.222 41.838 42.059 0.003 0.000 0.987 17 L HN 0.083 nan 8.230 nan 0.000 0.468 18 I N -0.568 120.017 120.570 0.026 0.000 2.530 18 I HA -0.272 3.898 4.170 0.000 0.000 0.257 18 I C 1.744 177.876 176.117 0.024 0.000 1.179 18 I CA 1.578 62.897 61.300 0.031 0.000 1.440 18 I CB -0.032 38.007 38.000 0.064 0.000 1.087 18 I HN 0.416 nan 8.210 nan 0.000 0.440 19 D N -0.232 120.183 120.400 0.025 0.000 2.323 19 D HA -0.160 4.480 4.640 0.000 0.000 0.218 19 D C 1.993 178.298 176.300 0.009 0.000 0.973 19 D CA 0.506 54.514 54.000 0.013 0.000 0.890 19 D CB -0.004 40.804 40.800 0.013 0.000 1.011 19 D HN 0.333 nan 8.370 nan 0.000 0.499 20 Q N 0.610 120.416 119.800 0.011 0.000 2.124 20 Q HA -0.126 4.214 4.340 0.000 0.000 0.202 20 Q C 1.826 177.829 176.000 0.004 0.000 0.977 20 Q CA 1.503 57.310 55.803 0.007 0.000 0.850 20 Q CB -0.062 28.680 28.738 0.006 0.000 0.901 20 Q HN 0.245 nan 8.270 nan 0.000 0.429 21 A N -0.118 122.705 122.820 0.004 0.000 1.898 21 A HA -0.116 4.204 4.320 0.000 0.000 0.216 21 A C 2.244 179.829 177.584 0.002 0.000 1.181 21 A CA 1.808 53.846 52.037 0.002 0.000 0.620 21 A CB -0.826 18.174 19.000 0.000 0.000 0.819 21 A HN 0.460 nan 8.150 nan 0.000 0.442 22 T N 0.327 114.883 114.554 0.003 0.000 2.881 22 T HA 0.022 4.372 4.350 0.000 0.000 0.270 22 T C 2.089 176.790 174.700 0.001 0.000 1.068 22 T CA 1.280 63.381 62.100 0.002 0.000 1.131 22 T CB -0.369 68.500 68.868 0.002 0.000 0.871 22 T HN 0.591 nan 8.240 nan 0.000 0.479 23 A N 1.975 124.796 122.820 0.001 0.000 1.824 23 A HA -0.105 4.215 4.320 0.000 0.000 0.215 23 A C 2.291 179.876 177.584 0.001 0.000 1.209 23 A CA 1.154 53.191 52.037 0.001 0.000 0.614 23 A CB -0.556 18.445 19.000 0.002 0.000 0.852 23 A HN 0.337 nan 8.150 nan 0.000 0.447 24 E N -0.150 120.051 120.200 0.001 0.000 2.153 24 E HA -0.121 4.229 4.350 0.000 0.000 0.194 24 E C 1.511 178.111 176.600 -0.000 0.000 0.988 24 E CA 0.945 57.346 56.400 0.000 0.000 0.811 24 E CB -0.282 29.418 29.700 0.000 0.000 0.746 24 E HN 0.703 nan 8.360 nan 0.000 0.466 25 I N 0.797 121.367 120.570 -0.000 0.000 3.686 25 I HA -0.067 4.103 4.170 0.000 0.000 0.308 25 I C 1.213 177.329 176.117 -0.000 0.000 1.254 25 I CA 0.062 61.362 61.300 -0.000 0.000 1.175 25 I CB 0.332 38.331 38.000 -0.001 0.000 1.009 25 I HN -0.152 nan 8.210 nan 0.000 0.459 26 V N -0.692 119.222 119.914 -0.000 0.000 3.426 26 V HA 0.125 4.245 4.120 0.000 0.000 0.271 26 V C 1.385 177.479 176.094 -0.000 0.000 1.530 26 V CA 0.225 62.525 62.300 -0.000 0.000 1.021 26 V CB 0.516 32.339 31.823 -0.000 0.000 0.824 26 V HN 0.237 nan 8.190 nan 0.000 0.432 27 E N 0.015 120.215 120.200 -0.000 0.000 2.437 27 E HA 0.203 4.553 4.350 0.000 0.000 0.195 27 E C 1.208 177.808 176.600 -0.000 0.000 1.029 27 E CA 0.316 56.716 56.400 -0.000 0.000 0.948 27 E CB 1.143 30.843 29.700 -0.000 0.000 1.082 27 E HN 0.427 nan 8.360 nan 0.000 0.456 28 T N -1.797 112.756 114.554 -0.000 0.000 2.980 28 T HA 0.296 4.646 4.350 0.000 0.000 0.252 28 T C 1.264 175.963 174.700 -0.000 0.000 0.962 28 T CA 0.714 62.814 62.100 -0.000 0.000 0.932 28 T CB 0.470 69.338 68.868 -0.000 0.000 1.188 28 T HN 0.151 nan 8.240 nan 0.000 0.500 29 A N 0.573 123.393 122.820 -0.000 0.000 2.138 29 A HA 0.392 4.712 4.320 0.000 0.000 0.203 29 A C 1.970 179.553 177.584 -0.000 0.000 1.286 29 A CA 0.249 52.286 52.037 -0.001 0.000 0.929 29 A CB -0.077 18.922 19.000 -0.001 0.000 0.975 29 A HN 0.219 nan 8.150 nan 0.000 0.480 30 K N 0.667 121.067 120.400 -0.000 0.000 2.365 30 K HA 0.060 4.380 4.320 0.000 0.000 0.197 30 K C 1.826 178.426 176.600 -0.000 0.000 1.042 30 K CA 0.494 56.781 56.287 -0.000 0.000 0.987 30 K CB -0.172 32.327 32.500 -0.000 0.000 0.779 30 K HN 0.457 nan 8.250 nan 0.000 0.484 31 R N 0.628 121.128 120.500 -0.000 0.000 2.056 31 R HA -0.053 4.287 4.340 0.000 0.000 0.227 31 R C 0.370 176.670 176.300 -0.000 0.000 1.149 31 R CA 1.393 57.493 56.100 -0.000 0.000 0.937 31 R CB -0.732 29.567 30.300 -0.000 0.000 0.835 31 R HN 0.073 nan 8.270 nan 0.000 0.430 32 T N 0.403 114.957 114.554 -0.000 0.000 2.754 32 T HA 0.281 4.631 4.350 0.000 0.000 0.282 32 T C -0.193 174.507 174.700 -0.000 0.000 0.923 32 T CA 0.793 62.892 62.100 -0.000 0.000 1.164 32 T CB -0.269 68.599 68.868 -0.000 0.000 0.873 32 T HN 0.645 nan 8.240 nan 0.000 0.537 33 G N 3.901 112.701 108.800 -0.000 0.000 3.429 33 G HA2 0.126 4.086 3.960 0.000 0.000 0.605 33 G HA3 0.126 4.086 3.960 0.000 0.000 0.605 33 G C 0.261 175.161 174.900 -0.000 0.000 0.973 33 G CA -0.402 44.698 45.100 -0.000 0.000 0.774 33 G HN 1.534 nan 8.290 nan 0.000 0.422 34 A N 2.234 125.054 122.820 -0.000 0.000 3.110 34 A HA 0.392 4.712 4.320 0.000 0.000 0.265 34 A C 1.599 179.182 177.584 -0.000 0.000 1.962 34 A CA 1.628 53.665 52.037 -0.000 0.000 1.493 34 A CB -0.015 18.985 19.000 -0.000 0.000 0.941 34 A HN 1.037 nan 8.150 nan 0.000 0.610 35 Q N 0.770 120.570 119.800 -0.000 0.000 1.822 35 Q HA 0.095 4.435 4.340 0.000 0.000 0.251 35 Q C 0.379 176.379 176.000 -0.000 0.000 0.969 35 Q CA 1.750 57.553 55.803 -0.000 0.000 0.875 35 Q CB -0.340 28.398 28.738 -0.000 0.000 0.917 35 Q HN 0.959 nan 8.270 nan 0.000 0.428 36 V N 1.149 121.063 119.914 0.000 0.000 3.677 36 V HA -0.210 3.910 4.120 0.000 0.000 0.479 36 V C 0.247 176.341 176.094 0.000 0.000 0.682 36 V CA 0.999 63.299 62.300 0.000 0.000 1.977 36 V CB -1.104 30.719 31.823 -0.000 0.000 2.402 36 V HN 0.588 nan 8.190 nan 0.000 0.501 37 R N 2.684 123.184 120.500 0.000 0.000 2.509 37 R HA 0.489 4.829 4.340 0.000 0.000 0.297 37 R C 0.833 177.134 176.300 0.001 0.000 0.951 37 R CA 1.137 57.238 56.100 0.001 0.000 1.103 37 R CB 0.971 31.272 30.300 0.001 0.000 1.283 37 R HN 2.490 nan 8.270 nan 0.000 0.534 38 G N 2.022 110.823 108.800 0.001 0.000 3.277 38 G HA2 -0.160 3.800 3.960 0.000 0.000 0.684 38 G HA3 -0.160 3.800 3.960 0.000 0.000 0.684 38 G C -2.563 172.338 174.900 0.002 0.000 0.923 38 G CA -0.379 44.721 45.100 0.001 0.000 0.779 38 G HN 0.133 nan 8.290 nan 0.000 0.508 39 P HA 0.317 nan 4.420 nan 0.000 0.266 39 P C -0.164 177.138 177.300 0.004 0.000 1.215 39 P CA 0.003 63.104 63.100 0.003 0.000 0.763 39 P CB 0.779 32.480 31.700 0.001 0.000 0.806 40 I N 8.032 128.607 120.570 0.008 0.000 2.336 40 I HA 0.227 4.397 4.170 0.000 0.000 0.292 40 I C -0.934 175.195 176.117 0.020 0.000 0.991 40 I CA -2.598 58.709 61.300 0.011 0.000 1.227 40 I CB 1.466 39.472 38.000 0.010 0.000 1.366 40 I HN 0.241 nan 8.210 nan 0.000 0.466 41 P HA -0.056 nan 4.420 nan 0.000 0.210 41 P C -0.291 177.047 177.300 0.063 0.000 1.191 41 P CA 0.740 63.867 63.100 0.046 0.000 0.917 41 P CB 0.272 31.994 31.700 0.036 0.000 0.778 42 L N -3.280 117.970 121.223 0.046 0.000 0.584 42 L HA -0.095 4.245 4.340 0.000 0.000 0.356 42 L C -2.293 174.604 176.870 0.046 0.000 0.992 42 L CA -0.152 54.711 54.840 0.037 0.000 1.223 42 L CB -2.822 39.255 42.059 0.030 0.000 0.009 42 L HN 0.188 nan 8.230 nan 0.000 0.091 43 P HA 0.169 nan 4.420 nan 0.000 0.269 43 P C 0.114 177.381 177.300 -0.055 0.000 1.209 43 P CA -0.177 62.920 63.100 -0.005 0.000 0.776 43 P CB 0.395 32.087 31.700 -0.014 0.000 0.876 44 T N 2.141 116.600 114.554 -0.158 0.000 5.610 44 T HA 0.073 4.423 4.350 0.000 0.000 0.419 44 T C 1.269 175.856 174.700 -0.189 0.000 0.955 44 T CA 0.210 62.067 62.100 -0.405 0.000 0.885 44 T CB 0.068 68.528 68.868 -0.680 0.000 1.306 44 T HN 0.498 nan 8.240 nan 0.000 0.393 45 R N -0.386 120.019 120.500 -0.160 0.000 2.371 45 R HA 0.077 4.417 4.340 0.000 0.000 0.261 45 R C -0.578 175.706 176.300 -0.026 0.000 0.768 45 R CA -0.120 55.944 56.100 -0.058 0.000 0.992 45 R CB 0.288 30.579 30.300 -0.016 0.000 1.687 45 R HN 0.649 nan 8.270 nan 0.000 0.463 46 K N 2.527 122.909 120.400 -0.029 0.000 4.788 46 K HA -0.187 4.133 4.320 0.000 0.000 0.269 46 K C -0.698 175.910 176.600 0.012 0.000 0.678 46 K CA 0.841 57.138 56.287 0.016 0.000 0.716 46 K CB -0.311 32.196 32.500 0.011 0.000 2.155 46 K HN -0.063 nan 8.250 nan 0.000 0.370 47 E N 3.395 123.621 120.200 0.043 0.000 2.491 47 E HA -0.076 4.274 4.350 0.000 0.000 0.250 47 E C 0.195 176.765 176.600 -0.049 0.000 1.061 47 E CA 0.450 56.849 56.400 -0.002 0.000 0.942 47 E CB 0.204 29.972 29.700 0.114 0.000 0.957 47 E HN 0.560 nan 8.360 nan 0.000 0.480 48 R N 2.152 122.533 120.500 -0.198 0.000 2.491 48 R HA 0.561 4.901 4.340 0.000 0.000 0.283 48 R C -0.295 175.765 176.300 -0.401 0.000 1.072 48 R CA -0.065 55.926 56.100 -0.181 0.000 1.048 48 R CB 0.476 30.683 30.300 -0.155 0.000 0.983 48 R HN 0.238 nan 8.270 nan 0.000 0.450 49 F N 0.251 120.228 119.950 0.046 0.000 2.628 49 F HA 0.384 4.911 4.527 0.000 0.000 0.309 49 F C -0.581 175.235 175.800 0.028 0.000 1.108 49 F CA -0.583 57.458 58.000 0.067 0.000 0.971 49 F CB 3.008 42.089 39.000 0.135 0.000 1.279 49 F HN 0.766 nan 8.300 nan 0.000 0.441 50 T N 1.299 116.012 114.554 0.265 0.000 3.032 50 T HA 0.709 5.059 4.350 0.000 0.000 0.312 50 T C -1.610 173.154 174.700 0.106 0.000 1.078 50 T CA -0.683 61.465 62.100 0.080 0.000 1.028 50 T CB 1.230 70.106 68.868 0.013 0.000 1.091 50 T HN 0.902 nan 8.240 nan 0.000 0.457 51 V N 2.532 122.473 119.914 0.045 0.000 2.789 51 V HA 0.723 4.843 4.120 0.000 0.000 0.311 51 V C -0.238 175.870 176.094 0.023 0.000 1.073 51 V CA -1.318 61.024 62.300 0.069 0.000 0.921 51 V CB 1.628 33.527 31.823 0.128 0.000 1.009 51 V HN 1.094 nan 8.190 nan 0.000 0.426 52 L N 3.348 124.587 121.223 0.026 0.000 2.485 52 L HA 0.270 4.610 4.340 0.000 0.000 0.275 52 L C 1.231 178.113 176.870 0.021 0.000 1.207 52 L CA 0.434 55.281 54.840 0.013 0.000 0.855 52 L CB 1.201 43.268 42.059 0.015 0.000 1.114 52 L HN 0.870 nan 8.230 nan 0.000 0.485 53 I N 0.729 121.305 120.570 0.010 0.000 3.708 53 I HA 0.032 4.202 4.170 0.000 0.000 0.302 53 I C 1.000 177.131 176.117 0.022 0.000 1.255 53 I CA 0.290 61.601 61.300 0.019 0.000 1.362 53 I CB 0.613 38.616 38.000 0.005 0.000 1.100 53 I HN 0.512 nan 8.210 nan 0.000 0.434 54 S N 1.325 117.036 115.700 0.018 0.000 2.554 54 S HA 0.362 4.832 4.470 0.000 0.000 0.278 54 S C -1.124 173.503 174.600 0.045 0.000 1.242 54 S CA -1.397 56.819 58.200 0.026 0.000 1.051 54 S CB 1.097 64.305 63.200 0.014 0.000 0.986 54 S HN 0.159 nan 8.310 nan 0.000 0.502 55 P HA -0.052 nan 4.420 nan 0.000 0.223 55 P C -0.216 177.170 177.300 0.144 0.000 1.144 55 P CA 1.158 64.303 63.100 0.075 0.000 0.783 55 P CB -0.043 31.693 31.700 0.059 0.000 0.771 56 H N -1.706 117.366 119.070 0.004 0.000 3.087 56 H HA 0.355 4.911 4.556 0.000 0.000 0.348 56 H C 0.028 175.358 175.328 0.003 0.000 1.092 56 H CA -0.542 55.508 56.048 0.003 0.000 1.285 56 H CB 0.805 30.569 29.762 0.003 0.000 1.875 56 H HN -0.149 nan 8.280 nan 0.000 0.512 57 V N 4.007 123.715 119.914 -0.344 0.000 0.697 57 V HA -0.424 3.696 4.120 0.000 0.000 0.092 57 V C 0.039 176.051 176.094 -0.136 0.000 0.775 57 V CA 2.062 64.184 62.300 -0.298 0.000 3.093 57 V CB -0.492 31.059 31.823 -0.454 0.000 0.195 57 V HN 1.292 nan 8.190 nan 0.000 0.062 58 N N -1.305 117.328 118.700 -0.113 0.000 2.756 58 N HA -0.194 4.546 4.740 0.000 0.000 0.248 58 N C 0.478 175.962 175.510 -0.043 0.000 1.062 58 N CA 1.427 54.439 53.050 -0.062 0.000 0.696 58 N CB -1.083 37.377 38.487 -0.044 0.000 0.946 58 N HN 0.944 nan 8.380 nan 0.000 0.548 59 K N -1.098 119.275 120.400 -0.045 0.000 2.280 59 K HA -0.012 4.308 4.320 0.000 0.000 0.202 59 K C 0.600 177.185 176.600 -0.025 0.000 1.047 59 K CA 1.120 57.389 56.287 -0.030 0.000 0.942 59 K CB 0.208 32.692 32.500 -0.027 0.000 0.739 59 K HN 0.163 nan 8.250 nan 0.000 0.457 60 D N 0.434 120.819 120.400 -0.026 0.000 2.841 60 D HA 0.164 4.804 4.640 0.000 0.000 0.244 60 D C 0.258 176.544 176.300 -0.022 0.000 1.228 60 D CA 0.363 54.349 54.000 -0.023 0.000 0.872 60 D CB 0.430 41.218 40.800 -0.021 0.000 1.082 60 D HN 0.443 nan 8.370 nan 0.000 0.457 61 A N 0.080 122.886 122.820 -0.024 0.000 2.085 61 A HA 0.488 4.808 4.320 0.000 0.000 0.202 61 A C -0.037 177.526 177.584 -0.034 0.000 2.124 61 A CA -0.165 51.857 52.037 -0.026 0.000 1.584 61 A CB 0.729 19.717 19.000 -0.021 0.000 1.136 61 A HN 0.221 nan 8.150 nan 0.000 0.493 62 R N -0.698 119.781 120.500 -0.034 0.000 1.041 62 R HA -0.103 4.237 4.340 0.000 0.000 0.426 62 R C -1.971 174.273 176.300 -0.094 0.000 1.363 62 R CA 0.646 56.717 56.100 -0.049 0.000 1.277 62 R CB -0.877 29.399 30.300 -0.040 0.000 3.597 62 R HN 0.671 nan 8.270 nan 0.000 0.505 63 D N 1.592 121.900 120.400 -0.154 0.000 2.256 63 D HA 0.221 4.861 4.640 0.000 0.000 0.246 63 D C -0.611 175.365 176.300 -0.540 0.000 1.042 63 D CA -0.380 53.430 54.000 -0.317 0.000 0.841 63 D CB 1.163 41.770 40.800 -0.320 0.000 1.223 63 D HN 0.187 nan 8.370 nan 0.000 0.470 64 Q N 2.441 121.932 119.800 -0.515 0.000 2.256 64 Q HA 0.420 4.760 4.340 0.000 0.000 0.257 64 Q C -0.808 174.897 176.000 -0.491 0.000 0.936 64 Q CA -0.546 55.023 55.803 -0.391 0.000 0.903 64 Q CB 1.937 30.580 28.738 -0.158 0.000 1.263 64 Q HN 0.524 nan 8.270 nan 0.000 0.440 65 Y N -0.369 119.982 120.300 0.085 0.000 2.665 65 Y HA 0.559 5.109 4.550 0.000 0.000 0.336 65 Y C 0.026 175.992 175.900 0.112 0.000 1.085 65 Y CA -0.972 57.175 58.100 0.080 0.000 1.096 65 Y CB 2.508 41.002 38.460 0.056 0.000 1.301 65 Y HN 0.598 nan 8.280 nan 0.000 0.493 66 E N 1.315 121.682 120.200 0.278 0.000 2.390 66 E HA 0.536 4.886 4.350 0.000 0.000 0.280 66 E C -2.024 174.642 176.600 0.109 0.000 0.992 66 E CA -0.707 55.799 56.400 0.177 0.000 0.790 66 E CB 2.317 32.091 29.700 0.124 0.000 1.248 66 E HN 0.651 nan 8.360 nan 0.000 0.447 67 I N 1.666 122.291 120.570 0.093 0.000 2.595 67 I HA 0.381 4.551 4.170 0.000 0.000 0.276 67 I C -0.108 176.085 176.117 0.126 0.000 1.109 67 I CA -0.941 60.369 61.300 0.017 0.000 1.084 67 I CB 1.124 39.045 38.000 -0.130 0.000 1.206 67 I HN 0.353 nan 8.210 nan 0.000 0.486 68 R N 2.518 123.121 120.500 0.173 0.000 2.853 68 R HA 0.200 4.540 4.340 0.000 0.000 0.238 68 R C -0.522 175.940 176.300 0.270 0.000 1.538 68 R CA -0.259 55.960 56.100 0.199 0.000 1.166 68 R CB -0.992 29.503 30.300 0.326 0.000 1.201 68 R HN 0.481 nan 8.270 nan 0.000 0.606 69 T N 2.748 117.437 114.554 0.225 0.000 2.840 69 T HA 0.036 4.386 4.350 0.000 0.000 0.276 69 T C 0.166 174.888 174.700 0.037 0.000 0.912 69 T CA -0.098 62.129 62.100 0.212 0.000 1.116 69 T CB 0.075 69.052 68.868 0.181 0.000 0.895 69 T HN 0.427 nan 8.240 nan 0.000 0.570 70 H N 1.501 120.649 119.070 0.130 0.000 2.523 70 H HA 0.763 5.319 4.556 0.000 0.000 0.317 70 H C -0.215 175.135 175.328 0.036 0.000 1.511 70 H CA -0.723 55.378 56.048 0.089 0.000 1.499 70 H CB 1.468 31.308 29.762 0.131 0.000 1.742 70 H HN 0.360 nan 8.280 nan 0.000 0.750 71 L N -0.231 121.124 121.223 0.220 0.000 2.838 71 L HA 0.392 4.732 4.340 0.000 0.000 0.266 71 L C -1.258 175.661 176.870 0.083 0.000 1.040 71 L CA -0.569 54.332 54.840 0.101 0.000 0.906 71 L CB 1.739 43.834 42.059 0.059 0.000 1.501 71 L HN 0.560 nan 8.230 nan 0.000 0.407 72 R N 1.138 121.664 120.500 0.044 0.000 2.929 72 R HA 0.645 4.985 4.340 0.000 0.000 0.259 72 R C -0.707 175.604 176.300 0.017 0.000 1.141 72 R CA -0.460 55.657 56.100 0.028 0.000 0.991 72 R CB 0.812 31.123 30.300 0.020 0.000 1.287 72 R HN 0.739 nan 8.270 nan 0.000 0.450 73 L N -0.742 120.488 121.223 0.012 0.000 2.249 73 L HA 0.135 4.475 4.340 0.000 0.000 0.204 73 L C 0.790 177.663 176.870 0.004 0.000 1.135 73 L CA 0.291 55.135 54.840 0.008 0.000 1.070 73 L CB 0.147 42.211 42.059 0.008 0.000 2.194 73 L HN 0.421 nan 8.230 nan 0.000 0.504 74 V N -0.611 119.305 119.914 0.004 0.000 0.673 74 V HA -0.423 3.697 4.120 0.000 0.000 0.092 74 V C -0.093 176.002 176.094 0.002 0.000 1.045 74 V CA 1.953 64.254 62.300 0.002 0.000 3.154 74 V CB -0.911 30.913 31.823 0.001 0.000 0.336 74 V HN 0.812 nan 8.190 nan 0.000 0.309 75 D N -0.487 119.913 120.400 0.001 0.000 7.225 75 D HA -0.077 4.563 4.640 0.000 0.000 0.244 75 D C -1.030 175.270 176.300 0.000 0.000 2.037 75 D CA 0.987 54.988 54.000 0.001 0.000 1.877 75 D CB -0.497 40.304 40.800 0.001 0.000 0.736 75 D HN 0.629 nan 8.370 nan 0.000 0.444 76 I N 2.681 123.251 120.570 0.000 0.000 2.693 76 I HA 0.375 4.545 4.170 0.000 0.000 0.303 76 I C 1.425 177.542 176.117 -0.000 0.000 1.025 76 I CA -0.931 60.369 61.300 -0.000 0.000 1.086 76 I CB 2.223 40.223 38.000 -0.000 0.000 1.268 76 I HN 0.207 nan 8.210 nan 0.000 0.440 77 V N 2.070 121.984 119.914 -0.000 0.000 3.013 77 V HA 0.082 4.202 4.120 0.000 0.000 0.238 77 V C 0.376 176.470 176.094 -0.000 0.000 1.161 77 V CA 0.440 62.740 62.300 -0.000 0.000 1.170 77 V CB -0.034 31.789 31.823 0.000 0.000 0.917 77 V HN 0.623 nan 8.190 nan 0.000 0.478 78 E N 1.985 122.185 120.200 -0.000 0.000 2.104 78 E HA 0.180 4.530 4.350 0.000 0.000 0.278 78 E C -2.297 174.303 176.600 -0.000 0.000 1.127 78 E CA -1.970 54.429 56.400 -0.000 0.000 0.897 78 E CB 0.933 30.632 29.700 -0.000 0.000 1.043 78 E HN 0.277 nan 8.360 nan 0.000 0.410 79 P HA -0.014 nan 4.420 nan 0.000 0.261 79 P C -0.873 176.426 177.300 -0.000 0.000 1.650 79 P CA 0.019 63.119 63.100 -0.000 0.000 0.846 79 P CB -0.465 31.235 31.700 -0.000 0.000 1.758 80 T N -3.093 111.460 114.554 -0.000 0.000 2.884 80 T HA 0.132 4.482 4.350 0.000 0.000 0.298 80 T C 1.263 175.962 174.700 -0.000 0.000 0.998 80 T CA -0.632 61.468 62.100 -0.000 0.000 1.124 80 T CB 1.653 70.521 68.868 -0.000 0.000 0.931 80 T HN 0.039 nan 8.240 nan 0.000 0.531 81 E N 2.429 122.629 120.200 -0.000 0.000 2.033 81 E HA -0.201 4.149 4.350 0.000 0.000 0.199 81 E C 1.457 178.057 176.600 -0.001 0.000 1.011 81 E CA 1.587 57.987 56.400 -0.001 0.000 0.815 81 E CB -0.197 29.503 29.700 -0.001 0.000 0.755 81 E HN 0.833 nan 8.360 nan 0.000 0.451 82 K N -0.211 120.189 120.400 -0.001 0.000 2.773 82 K HA 0.030 4.350 4.320 0.000 0.000 0.222 82 K C 0.882 177.482 176.600 -0.001 0.000 0.985 82 K CA 0.743 57.030 56.287 -0.001 0.000 1.126 82 K CB -0.080 32.420 32.500 -0.000 0.000 0.919 82 K HN -0.039 nan 8.250 nan 0.000 0.487 83 T N -2.574 111.979 114.554 -0.001 0.000 3.245 83 T HA 0.013 4.363 4.350 0.000 0.000 0.261 83 T C 1.020 175.719 174.700 -0.001 0.000 0.842 83 T CA 0.245 62.344 62.100 -0.001 0.000 0.858 83 T CB -0.131 68.737 68.868 -0.001 0.000 1.262 83 T HN 0.119 nan 8.240 nan 0.000 0.587 84 V N 0.277 120.191 119.914 -0.001 0.000 2.693 84 V HA 0.336 4.456 4.120 0.000 0.000 0.223 84 V C 1.808 177.901 176.094 -0.001 0.000 1.131 84 V CA 1.285 63.584 62.300 -0.001 0.000 1.177 84 V CB -0.878 30.945 31.823 -0.001 0.000 0.852 84 V HN 0.135 nan 8.190 nan 0.000 0.507 85 D N 1.423 121.822 120.400 -0.001 0.000 2.351 85 D HA 0.064 4.704 4.640 0.000 0.000 0.216 85 D C 1.046 177.345 176.300 -0.001 0.000 0.968 85 D CA 1.164 55.164 54.000 -0.001 0.000 0.899 85 D CB -0.141 40.658 40.800 -0.001 0.000 0.907 85 D HN 0.701 nan 8.370 nan 0.000 0.514 86 A N 0.127 122.946 122.820 -0.001 0.000 3.257 86 A HA 0.408 4.728 4.320 0.000 0.000 0.308 86 A C 0.531 178.115 177.584 -0.001 0.000 1.175 86 A CA -0.294 51.743 52.037 -0.001 0.000 1.018 86 A CB 0.044 19.044 19.000 -0.001 0.000 1.088 86 A HN 0.234 nan 8.150 nan 0.000 0.567 87 L N -1.786 119.436 121.223 -0.001 0.000 4.496 87 L HA 0.104 4.444 4.340 0.000 0.000 0.483 87 L C 1.538 178.407 176.870 -0.002 0.000 0.838 87 L CA 0.698 55.537 54.840 -0.001 0.000 2.078 87 L CB -0.959 41.099 42.059 -0.001 0.000 2.403 87 L HN 0.573 nan 8.230 nan 0.000 0.565 88 M N -0.211 119.388 119.600 -0.002 0.000 2.279 88 M HA -0.126 4.354 4.480 0.000 0.000 0.264 88 M C 1.639 177.938 176.300 -0.002 0.000 1.062 88 M CA 1.607 56.906 55.300 -0.002 0.000 1.099 88 M CB -0.154 32.445 32.600 -0.002 0.000 1.394 88 M HN 0.098 nan 8.290 nan 0.000 0.426 89 R N 0.239 120.738 120.500 -0.002 0.000 2.335 89 R HA 0.148 4.488 4.340 0.000 0.000 0.223 89 R C 0.354 176.653 176.300 -0.002 0.000 0.940 89 R CA 0.136 56.235 56.100 -0.002 0.000 1.086 89 R CB 0.211 30.511 30.300 -0.001 0.000 1.073 89 R HN 0.305 nan 8.270 nan 0.000 0.504 90 L N 1.524 122.746 121.223 -0.002 0.000 3.193 90 L HA 0.214 4.554 4.340 0.000 0.000 0.305 90 L C -1.255 175.614 176.870 -0.002 0.000 1.299 90 L CA -0.422 54.416 54.840 -0.002 0.000 0.904 90 L CB 0.757 42.815 42.059 -0.002 0.000 1.331 90 L HN 0.051 nan 8.230 nan 0.000 0.588 91 D N 0.702 121.101 120.400 -0.003 0.000 2.564 91 D HA 0.107 4.747 4.640 0.000 0.000 0.226 91 D C 0.961 177.259 176.300 -0.004 0.000 1.149 91 D CA -0.475 53.523 54.000 -0.004 0.000 0.994 91 D CB 0.634 41.432 40.800 -0.004 0.000 1.029 91 D HN 0.204 nan 8.370 nan 0.000 0.517 92 L N -1.900 119.321 121.223 -0.003 0.000 2.749 92 L HA 0.481 4.821 4.340 0.000 0.000 0.242 92 L C 0.930 177.798 176.870 -0.003 0.000 1.103 92 L CA -0.302 54.536 54.840 -0.003 0.000 0.906 92 L CB -1.288 40.769 42.059 -0.002 0.000 1.228 92 L HN 0.177 nan 8.230 nan 0.000 0.517 93 A N 2.109 124.927 122.820 -0.003 0.000 2.517 93 A HA 0.494 4.814 4.320 0.000 0.000 0.284 93 A C 0.824 178.405 177.584 -0.005 0.000 1.195 93 A CA 0.760 52.795 52.037 -0.003 0.000 0.873 93 A CB -0.853 18.145 19.000 -0.003 0.000 1.055 93 A HN 0.617 nan 8.150 nan 0.000 0.538 94 A N 1.805 124.622 122.820 -0.004 0.000 2.373 94 A HA 0.885 5.205 4.320 0.000 0.000 0.291 94 A C 1.434 179.016 177.584 -0.004 0.000 1.171 94 A CA 0.033 52.068 52.037 -0.005 0.000 0.922 94 A CB 0.453 19.451 19.000 -0.003 0.000 1.400 94 A HN 2.414 nan 8.150 nan 0.000 0.474 95 G N -2.413 106.385 108.800 -0.003 0.000 2.336 95 G HA2 -0.124 3.836 3.960 0.000 0.000 0.233 95 G HA3 -0.124 3.836 3.960 0.000 0.000 0.233 95 G C 0.712 175.609 174.900 -0.005 0.000 1.053 95 G CA 0.993 46.093 45.100 0.001 0.000 0.625 95 G HN 2.173 nan 8.290 nan 0.000 0.511 96 V N -2.636 117.269 119.914 -0.015 0.000 3.485 96 V HA 0.892 5.012 4.120 0.000 0.000 0.293 96 V C -0.291 175.777 176.094 -0.043 0.000 1.253 96 V CA -0.158 62.121 62.300 -0.033 0.000 0.991 96 V CB 1.678 33.485 31.823 -0.027 0.000 1.252 96 V HN 0.264 nan 8.190 nan 0.000 0.473 97 D N -0.694 119.672 120.400 -0.057 0.000 2.649 97 D HA 0.604 5.244 4.640 0.000 0.000 0.249 97 D C -1.406 174.871 176.300 -0.038 0.000 1.112 97 D CA -0.224 53.743 54.000 -0.055 0.000 0.850 97 D CB 2.108 42.857 40.800 -0.085 0.000 1.399 97 D HN 0.485 nan 8.370 nan 0.000 0.503 98 V N 4.498 124.395 119.914 -0.027 0.000 2.564 98 V HA 0.200 4.320 4.120 0.000 0.000 0.259 98 V C 0.187 176.272 176.094 -0.016 0.000 0.936 98 V CA -0.767 61.522 62.300 -0.019 0.000 0.867 98 V CB 0.956 32.771 31.823 -0.013 0.000 1.076 98 V HN 0.553 nan 8.190 nan 0.000 0.476 99 Q N 3.102 122.892 119.800 -0.017 0.000 2.306 99 Q HA 0.623 4.963 4.340 0.000 0.000 0.241 99 Q C -1.066 174.928 176.000 -0.009 0.000 0.948 99 Q CA -0.282 55.513 55.803 -0.013 0.000 0.886 99 Q CB 1.494 30.224 28.738 -0.015 0.000 1.227 99 Q HN 0.683 nan 8.270 nan 0.000 0.457 100 I N 1.727 122.293 120.570 -0.007 0.000 2.465 100 I HA 0.392 4.562 4.170 0.000 0.000 0.291 100 I C -0.607 175.507 176.117 -0.004 0.000 1.014 100 I CA -0.571 60.726 61.300 -0.005 0.000 1.093 100 I CB 2.186 40.184 38.000 -0.004 0.000 1.267 100 I HN 0.501 nan 8.210 nan 0.000 0.431 101 S N 5.913 121.611 115.700 -0.003 0.000 2.579 101 S HA 0.835 5.305 4.470 0.000 0.000 0.272 101 S C -1.216 173.384 174.600 -0.002 0.000 1.141 101 S CA -0.496 57.703 58.200 -0.003 0.000 0.843 101 S CB 2.515 65.713 63.200 -0.003 0.000 1.122 101 S HN 0.522 nan 8.310 nan 0.000 0.468 102 L N 0.000 121.222 121.223 -0.001 0.000 2.949 102 L HA 0.000 4.340 4.340 0.000 0.000 0.249 102 L CA 0.000 54.840 54.840 -0.001 0.000 0.813 102 L CB 0.000 42.059 42.059 -0.001 0.000 0.961 102 L HN 0.000 nan 8.230 nan 0.000 0.502