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 2ane_1_G DATA FIRST_RESID 8 DATA SEQUENCE RIEIPVLPLR DVVVYPHMVI PLFVGREKSI RCLEAAMDHD KKIMLVAQKE DATA SEQUENCE ASTDEPGVND LFTVGTVASI LQMLKLPDGT VKVLVEGLQR ARISALSDNG DATA SEQUENCE EHFSAKAEYL 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 8 R HA 0.000 nan 4.340 nan 0.000 0.208 8 R C 0.000 176.316 176.300 0.026 0.000 0.893 8 R CA 0.000 56.115 56.100 0.024 0.000 0.921 8 R CB 0.000 30.311 30.300 0.019 0.000 0.687 9 I N -2.919 117.635 120.570 -0.027 0.000 3.195 9 I HA 0.675 4.845 4.170 0.000 0.000 0.313 9 I C -1.154 174.949 176.117 -0.023 0.000 1.237 9 I CA -0.931 60.365 61.300 -0.008 0.000 0.963 9 I CB 2.625 40.597 38.000 -0.046 0.000 1.278 9 I HN 0.553 nan 8.210 nan 0.000 0.460 10 E N 2.702 122.908 120.200 0.009 0.000 2.187 10 E HA 0.749 5.099 4.350 0.000 0.000 0.268 10 E C -1.775 174.794 176.600 -0.051 0.000 0.896 10 E CA -0.778 55.633 56.400 0.017 0.000 0.766 10 E CB 2.643 32.395 29.700 0.086 0.000 1.142 10 E HN 0.701 nan 8.360 nan 0.000 0.408 11 I N 4.351 124.886 120.570 -0.060 0.000 2.841 11 I HA 0.410 4.580 4.170 0.000 0.000 0.298 11 I C -2.740 173.363 176.117 -0.024 0.000 1.304 11 I CA -2.756 58.472 61.300 -0.120 0.000 1.019 11 I CB 2.527 40.430 38.000 -0.161 0.000 1.282 11 I HN 0.475 nan 8.210 nan 0.000 0.432 12 P HA 0.129 nan 4.420 nan 0.000 0.268 12 P C -1.248 176.060 177.300 0.013 0.000 1.205 12 P CA -0.101 62.995 63.100 -0.007 0.000 0.771 12 P CB 0.689 32.273 31.700 -0.193 0.000 0.858 13 V N 4.882 124.861 119.914 0.108 0.000 2.384 13 V HA 0.277 4.397 4.120 0.000 0.000 0.287 13 V C -0.101 176.058 176.094 0.109 0.000 1.020 13 V CA -0.537 61.810 62.300 0.080 0.000 0.850 13 V CB 1.361 33.229 31.823 0.076 0.000 0.987 13 V HN 0.354 nan 8.190 nan 0.000 0.436 14 L N 9.614 130.861 121.223 0.040 0.000 2.265 14 L HA 0.668 5.008 4.340 0.000 0.000 0.289 14 L C -2.259 174.623 176.870 0.020 0.000 1.033 14 L CA -1.563 53.308 54.840 0.052 0.000 0.814 14 L CB 1.779 43.848 42.059 0.017 0.000 1.203 14 L HN 0.396 nan 8.230 nan 0.000 0.423 15 P HA 0.245 nan 4.420 nan 0.000 0.278 15 P C -1.303 176.003 177.300 0.011 0.000 1.238 15 P CA -0.286 62.806 63.100 -0.013 0.000 0.794 15 P CB 1.341 33.023 31.700 -0.030 0.000 0.955 16 L N 3.087 124.307 121.223 -0.006 0.000 2.362 16 L HA 0.457 4.797 4.340 0.000 0.000 0.275 16 L C 1.709 178.580 176.870 0.003 0.000 0.998 16 L CA -0.579 54.260 54.840 -0.001 0.000 0.820 16 L CB 2.819 44.861 42.059 -0.028 0.000 1.270 16 L HN 0.421 nan 8.230 nan 0.000 0.415 17 R N 0.782 121.291 120.500 0.015 0.000 2.121 17 R HA 0.030 4.371 4.340 0.000 0.000 0.206 17 R C 0.676 176.980 176.300 0.007 0.000 1.094 17 R CA 0.417 56.527 56.100 0.017 0.000 1.055 17 R CB 0.451 30.767 30.300 0.027 0.000 0.964 17 R HN 0.681 nan 8.270 nan 0.000 0.473 18 D N 0.665 121.066 120.400 0.002 0.000 2.249 18 D HA -0.017 4.623 4.640 0.000 0.000 0.205 18 D C 0.783 177.077 176.300 -0.010 0.000 0.962 18 D CA 0.875 54.871 54.000 -0.006 0.000 0.860 18 D CB 0.489 41.281 40.800 -0.014 0.000 0.955 18 D HN 0.173 nan 8.370 nan 0.000 0.505 19 V N -2.331 117.574 119.914 -0.016 0.000 3.130 19 V HA 0.652 4.773 4.120 0.000 0.000 0.310 19 V C -0.448 175.614 176.094 -0.053 0.000 1.158 19 V CA -1.036 61.251 62.300 -0.022 0.000 1.029 19 V CB 2.562 34.377 31.823 -0.013 0.000 1.057 19 V HN -0.263 nan 8.190 nan 0.000 0.436 20 V N 2.100 121.975 119.914 -0.065 0.000 2.459 20 V HA 0.620 4.740 4.120 0.000 0.000 0.295 20 V C -0.307 175.668 176.094 -0.198 0.000 1.029 20 V CA -0.457 61.740 62.300 -0.172 0.000 0.874 20 V CB 1.655 33.385 31.823 -0.155 0.000 0.985 20 V HN 0.783 nan 8.190 nan 0.000 0.438 21 V N 5.709 125.434 119.914 -0.315 0.000 2.409 21 V HA 0.518 4.639 4.120 0.000 0.000 0.291 21 V C -0.913 174.968 176.094 -0.355 0.000 1.020 21 V CA -0.649 61.524 62.300 -0.212 0.000 0.848 21 V CB 1.268 33.022 31.823 -0.113 0.000 0.990 21 V HN 0.739 nan 8.190 nan 0.000 0.430 22 Y N 4.378 124.672 120.300 -0.010 0.000 2.602 22 Y HA 0.539 5.089 4.550 0.000 0.000 0.330 22 Y C -2.141 173.754 175.900 -0.009 0.000 1.114 22 Y CA -2.787 55.309 58.100 -0.007 0.000 1.182 22 Y CB 1.195 39.660 38.460 0.009 0.000 1.305 22 Y HN 0.417 nan 8.280 nan 0.000 0.502 23 P HA 0.044 nan 4.420 nan 0.000 0.265 23 P C -0.744 176.542 177.300 -0.022 0.000 1.187 23 P CA 1.394 64.464 63.100 -0.050 0.000 0.766 23 P CB 0.189 31.827 31.700 -0.105 0.000 0.820 24 H N -1.824 117.279 119.070 0.055 0.000 4.291 24 H HA -0.166 4.390 4.556 0.000 0.000 0.127 24 H C 0.176 175.528 175.328 0.040 0.000 0.703 24 H CA 0.693 56.764 56.048 0.038 0.000 1.250 24 H CB -1.977 27.803 29.762 0.029 0.000 0.705 24 H HN 0.402 nan 8.280 nan 0.000 0.553 25 M N 1.609 121.289 119.600 0.134 0.000 2.217 25 M HA 0.325 4.805 4.480 0.000 0.000 0.354 25 M C -0.140 176.196 176.300 0.060 0.000 1.225 25 M CA 0.097 55.457 55.300 0.100 0.000 1.137 25 M CB 1.186 33.848 32.600 0.104 0.000 1.576 25 M HN -0.023 nan 8.290 nan 0.000 0.461 26 V N 5.491 125.436 119.914 0.052 0.000 2.448 26 V HA 0.624 4.744 4.120 0.000 0.000 0.295 26 V C -0.469 175.644 176.094 0.032 0.000 1.025 26 V CA -0.602 61.720 62.300 0.036 0.000 0.859 26 V CB 1.852 33.696 31.823 0.035 0.000 0.988 26 V HN 0.786 nan 8.190 nan 0.000 0.431 27 I N 6.497 127.083 120.570 0.026 0.000 2.841 27 I HA 0.558 4.728 4.170 0.000 0.000 0.298 27 I C -2.890 173.243 176.117 0.027 0.000 1.304 27 I CA -2.297 59.019 61.300 0.026 0.000 1.019 27 I CB 3.713 41.727 38.000 0.024 0.000 1.282 27 I HN 0.454 nan 8.210 nan 0.000 0.432 28 P HA 0.438 nan 4.420 nan 0.000 0.293 28 P C -1.317 176.017 177.300 0.057 0.000 1.300 28 P CA -0.183 62.942 63.100 0.042 0.000 0.792 28 P CB 0.778 32.504 31.700 0.044 0.000 0.925 29 L N 3.688 124.951 121.223 0.066 0.000 2.334 29 L HA 0.580 4.920 4.340 0.000 0.000 0.276 29 L C -0.173 176.792 176.870 0.158 0.000 1.014 29 L CA -1.019 53.879 54.840 0.096 0.000 0.815 29 L CB 1.199 43.296 42.059 0.064 0.000 1.268 29 L HN 0.304 nan 8.230 nan 0.000 0.428 30 F N 3.385 123.336 119.950 0.001 0.000 2.427 30 F HA 0.658 5.185 4.527 0.000 0.000 0.346 30 F C -0.930 174.872 175.800 0.004 0.000 1.120 30 F CA -0.813 57.189 58.000 0.003 0.000 1.033 30 F CB 1.376 40.378 39.000 0.004 0.000 1.126 30 F HN 0.024 nan 8.300 nan 0.000 0.462 31 V N 6.193 126.005 119.914 -0.170 0.000 2.443 31 V HA 0.493 4.613 4.120 0.000 0.000 0.293 31 V C 0.430 176.330 176.094 -0.324 0.000 1.021 31 V CA -0.154 62.079 62.300 -0.111 0.000 0.848 31 V CB 1.176 32.966 31.823 -0.055 0.000 0.998 31 V HN 1.020 nan 8.190 nan 0.000 0.424 32 G N 4.628 113.316 108.800 -0.188 0.000 3.377 32 G HA2 0.178 4.138 3.960 0.000 0.000 0.257 32 G HA3 0.178 4.138 3.960 0.000 0.000 0.257 32 G C 0.425 175.304 174.900 -0.034 0.000 1.038 32 G CA -0.382 44.609 45.100 -0.182 0.000 0.809 32 G HN 0.514 nan 8.290 nan 0.000 0.526 33 R N 0.747 121.248 120.500 0.002 0.000 2.460 33 R HA 0.357 4.697 4.340 0.000 0.000 0.303 33 R C 0.188 176.487 176.300 -0.001 0.000 0.968 33 R CA -0.758 55.353 56.100 0.018 0.000 0.889 33 R CB 1.629 31.957 30.300 0.047 0.000 1.123 33 R HN -0.078 nan 8.270 nan 0.000 0.455 34 E N 2.279 122.476 120.200 -0.005 0.000 2.070 34 E HA -0.256 4.094 4.350 0.000 0.000 0.197 34 E C 1.555 178.153 176.600 -0.004 0.000 1.004 34 E CA 1.680 58.074 56.400 -0.011 0.000 0.805 34 E CB 0.065 29.759 29.700 -0.011 0.000 0.744 34 E HN 0.514 nan 8.360 nan 0.000 0.451 35 K N 0.474 120.874 120.400 0.000 0.000 2.063 35 K HA -0.093 4.227 4.320 0.000 0.000 0.208 35 K C 2.292 178.910 176.600 0.030 0.000 1.048 35 K CA 1.551 57.839 56.287 0.001 0.000 0.928 35 K CB 0.021 32.503 32.500 -0.029 0.000 0.713 35 K HN -0.077 nan 8.250 nan 0.000 0.442 36 S N 0.761 116.485 115.700 0.039 0.000 2.406 36 S HA -0.025 4.445 4.470 0.000 0.000 0.228 36 S C 1.809 176.409 174.600 0.000 0.000 1.020 36 S CA 0.898 59.124 58.200 0.044 0.000 0.965 36 S CB -0.134 63.101 63.200 0.057 0.000 0.798 36 S HN 0.272 nan 8.310 nan 0.000 0.488 37 I N 1.271 121.833 120.570 -0.014 0.000 2.252 37 I HA -0.170 4.000 4.170 0.000 0.000 0.245 37 I C 2.556 178.654 176.117 -0.033 0.000 1.102 37 I CA 1.105 62.384 61.300 -0.034 0.000 1.385 37 I CB -0.244 37.730 38.000 -0.044 0.000 1.064 37 I HN 0.189 nan 8.210 nan 0.000 0.414 38 R N -0.214 120.278 120.500 -0.013 0.000 2.120 38 R HA -0.186 4.154 4.340 0.000 0.000 0.234 38 R C 2.490 178.739 176.300 -0.084 0.000 1.123 38 R CA 1.504 57.604 56.100 -0.000 0.000 0.975 38 R CB -0.749 29.590 30.300 0.065 0.000 0.866 38 R HN 0.492 nan 8.270 nan 0.000 0.446 39 C N 1.013 120.240 119.300 -0.122 0.000 2.413 39 C HA -0.077 4.383 4.460 0.000 0.000 0.276 39 C C 2.461 177.310 174.990 -0.234 0.000 1.236 39 C CA 0.784 59.609 59.018 -0.320 0.000 1.735 39 C CB -0.963 26.709 27.740 -0.113 0.000 2.031 39 C HN 0.458 nan 8.230 nan 0.000 0.474 40 L N 0.568 121.722 121.223 -0.115 0.000 2.046 40 L HA -0.149 4.191 4.340 0.000 0.000 0.208 40 L C 2.785 179.612 176.870 -0.071 0.000 1.077 40 L CA 2.109 56.901 54.840 -0.080 0.000 0.747 40 L CB -0.886 41.142 42.059 -0.052 0.000 0.896 40 L HN 0.487 nan 8.230 nan 0.000 0.432 41 E N 0.176 120.338 120.200 -0.064 0.000 2.106 41 E HA -0.194 4.156 4.350 0.000 0.000 0.192 41 E C 2.309 178.891 176.600 -0.031 0.000 0.984 41 E CA 1.068 57.446 56.400 -0.037 0.000 0.806 41 E CB -0.151 29.536 29.700 -0.021 0.000 0.750 41 E HN 0.505 nan 8.360 nan 0.000 0.458 42 A N 1.627 124.404 122.820 -0.072 0.000 1.902 42 A HA -0.092 4.228 4.320 0.000 0.000 0.217 42 A C 2.410 179.987 177.584 -0.011 0.000 1.181 42 A CA 1.614 53.626 52.037 -0.042 0.000 0.623 42 A CB -0.569 18.328 19.000 -0.171 0.000 0.818 42 A HN 0.286 nan 8.150 nan 0.000 0.443 43 A N -0.996 121.786 122.820 -0.064 0.000 1.930 43 A HA -0.079 4.241 4.320 0.000 0.000 0.217 43 A C 2.006 179.606 177.584 0.026 0.000 1.175 43 A CA 1.817 53.840 52.037 -0.024 0.000 0.627 43 A CB -0.441 18.521 19.000 -0.063 0.000 0.815 43 A HN 0.401 nan 8.150 nan 0.000 0.443 44 M N 0.190 119.794 119.600 0.007 0.000 2.632 44 M HA -0.045 4.436 4.480 0.000 0.000 0.256 44 M C 0.417 176.736 176.300 0.031 0.000 1.080 44 M CA 0.878 56.188 55.300 0.016 0.000 1.084 44 M CB -1.038 31.562 32.600 0.001 0.000 1.439 44 M HN 0.316 nan 8.290 nan 0.000 0.509 45 D N -1.817 118.612 120.400 0.047 0.000 2.392 45 D HA 0.005 4.645 4.640 0.000 0.000 0.206 45 D C 1.444 177.781 176.300 0.062 0.000 1.046 45 D CA 0.420 54.446 54.000 0.043 0.000 0.865 45 D CB 0.399 41.220 40.800 0.036 0.000 0.969 45 D HN 0.314 nan 8.370 nan 0.000 0.509 46 H N 1.049 120.121 119.070 0.003 0.000 3.483 46 H HA 0.155 4.711 4.556 0.000 0.000 0.110 46 H C -0.108 175.225 175.328 0.009 0.000 1.563 46 H CA 0.493 56.547 56.048 0.010 0.000 1.592 46 H CB 0.520 30.289 29.762 0.011 0.000 0.828 46 H HN -0.163 nan 8.280 nan 0.000 0.727 47 D N 0.728 121.355 120.400 0.379 0.000 2.525 47 D HA 0.097 4.737 4.640 0.000 0.000 0.229 47 D C -0.069 176.282 176.300 0.085 0.000 1.202 47 D CA -0.031 54.083 54.000 0.189 0.000 0.828 47 D CB 0.766 41.697 40.800 0.218 0.000 1.008 47 D HN 0.406 nan 8.370 nan 0.000 0.493 48 K N 0.432 120.869 120.400 0.063 0.000 3.209 48 K HA -0.202 4.119 4.320 0.000 0.000 0.289 48 K C -0.070 176.530 176.600 -0.001 0.000 1.191 48 K CA 0.843 57.143 56.287 0.023 0.000 0.851 48 K CB -1.147 31.366 32.500 0.022 0.000 1.242 48 K HN 0.216 nan 8.250 nan 0.000 0.480 49 K N 0.904 121.290 120.400 -0.024 0.000 2.203 49 K HA 0.638 4.958 4.320 0.000 0.000 0.251 49 K C 0.113 176.670 176.600 -0.073 0.000 0.944 49 K CA -0.822 55.442 56.287 -0.038 0.000 0.829 49 K CB 1.433 33.916 32.500 -0.028 0.000 1.125 49 K HN 0.176 nan 8.250 nan 0.000 0.430 50 I N -1.048 119.489 120.570 -0.056 0.000 2.865 50 I HA 0.492 4.662 4.170 0.000 0.000 0.302 50 I C -1.003 175.080 176.117 -0.056 0.000 1.140 50 I CA -1.211 60.050 61.300 -0.065 0.000 1.021 50 I CB 2.158 40.127 38.000 -0.052 0.000 1.233 50 I HN 0.547 nan 8.210 nan 0.000 0.427 51 M N 5.381 124.945 119.600 -0.060 0.000 2.180 51 M HA 0.528 5.008 4.480 0.000 0.000 0.350 51 M C -1.672 174.598 176.300 -0.051 0.000 1.125 51 M CA -0.601 54.662 55.300 -0.062 0.000 1.031 51 M CB 1.282 33.835 32.600 -0.078 0.000 1.623 51 M HN 0.589 nan 8.290 nan 0.000 0.451 52 L N 6.627 127.814 121.223 -0.060 0.000 2.275 52 L HA 0.633 4.973 4.340 0.000 0.000 0.288 52 L C -0.572 176.250 176.870 -0.081 0.000 1.046 52 L CA -0.910 53.891 54.840 -0.064 0.000 0.805 52 L CB 1.145 43.159 42.059 -0.076 0.000 1.193 52 L HN 0.578 nan 8.230 nan 0.000 0.426 53 V N 0.609 120.482 119.914 -0.068 0.000 2.789 53 V HA 0.898 5.018 4.120 0.000 0.000 0.311 53 V C 0.053 176.125 176.094 -0.038 0.000 1.073 53 V CA -0.755 61.510 62.300 -0.059 0.000 0.921 53 V CB 1.626 33.426 31.823 -0.038 0.000 1.009 53 V HN 0.784 nan 8.190 nan 0.000 0.426 54 A N 3.498 126.300 122.820 -0.029 0.000 2.313 54 A HA 0.654 4.974 4.320 0.000 0.000 0.261 54 A C 0.073 177.799 177.584 0.237 0.000 1.090 54 A CA -0.485 51.563 52.037 0.017 0.000 0.807 54 A CB 0.377 19.277 19.000 -0.168 0.000 1.055 54 A HN 0.967 nan 8.150 nan 0.000 0.492 55 Q N -0.212 119.712 119.800 0.207 0.000 2.235 55 Q HA 0.282 4.622 4.340 0.000 0.000 0.256 55 Q C 0.171 176.305 176.000 0.223 0.000 0.951 55 Q CA -0.647 55.243 55.803 0.146 0.000 0.890 55 Q CB 1.929 30.699 28.738 0.053 0.000 1.279 55 Q HN 0.745 nan 8.270 nan 0.000 0.444 56 K N 0.527 120.895 120.400 -0.053 0.000 2.116 56 K HA -0.019 4.301 4.320 0.000 0.000 0.203 56 K C 0.358 176.938 176.600 -0.035 0.000 1.052 56 K CA 0.740 56.909 56.287 -0.198 0.000 0.952 56 K CB 0.441 32.671 32.500 -0.449 0.000 0.729 56 K HN 0.382 nan 8.250 nan 0.000 0.446 57 E N 0.571 120.753 120.200 -0.030 0.000 2.063 57 E HA 0.202 4.552 4.350 0.000 0.000 0.265 57 E C -0.393 176.219 176.600 0.021 0.000 0.919 57 E CA -0.230 56.167 56.400 -0.006 0.000 0.756 57 E CB 1.471 31.160 29.700 -0.018 0.000 1.120 57 E HN 0.173 nan 8.360 nan 0.000 0.414 58 A N 3.091 125.932 122.820 0.035 0.000 2.208 58 A HA 0.004 4.324 4.320 0.000 0.000 0.209 58 A C 1.765 179.365 177.584 0.027 0.000 1.161 58 A CA 0.432 52.491 52.037 0.037 0.000 0.782 58 A CB 0.266 19.291 19.000 0.042 0.000 0.816 58 A HN 0.429 nan 8.150 nan 0.000 0.477 59 S N -0.144 115.569 115.700 0.021 0.000 2.527 59 S HA 0.042 4.512 4.470 0.000 0.000 0.222 59 S C 0.603 175.215 174.600 0.021 0.000 0.985 59 S CA 0.600 58.811 58.200 0.018 0.000 0.921 59 S CB 0.026 63.234 63.200 0.014 0.000 0.772 59 S HN 0.584 nan 8.310 nan 0.000 0.529 60 T N 1.587 116.155 114.554 0.024 0.000 2.888 60 T HA 0.316 4.666 4.350 0.000 0.000 0.284 60 T C -0.185 174.539 174.700 0.040 0.000 1.017 60 T CA -0.652 61.466 62.100 0.030 0.000 1.022 60 T CB 1.503 70.390 68.868 0.032 0.000 1.013 60 T HN -0.108 nan 8.240 nan 0.000 0.465 61 D N 0.844 121.272 120.400 0.047 0.000 2.398 61 D HA 0.088 4.728 4.640 0.000 0.000 0.210 61 D C 0.212 176.558 176.300 0.077 0.000 1.094 61 D CA 0.183 54.218 54.000 0.059 0.000 0.839 61 D CB 0.611 41.444 40.800 0.054 0.000 0.963 61 D HN 0.360 nan 8.370 nan 0.000 0.506 62 E N 1.910 122.155 120.200 0.075 0.000 3.406 62 E HA 0.192 4.542 4.350 0.000 0.000 0.210 62 E C -2.378 174.293 176.600 0.119 0.000 1.167 62 E CA -1.609 54.848 56.400 0.096 0.000 1.132 62 E CB 1.572 31.310 29.700 0.064 0.000 1.309 62 E HN 0.189 nan 8.360 nan 0.000 0.424 63 P HA 0.184 nan 4.420 nan 0.000 0.272 63 P C 0.321 177.772 177.300 0.252 0.000 1.223 63 P CA -0.152 63.021 63.100 0.122 0.000 0.784 63 P CB 1.376 33.096 31.700 0.034 0.000 0.923 64 G N -0.169 108.728 108.800 0.162 0.000 2.552 64 G HA2 0.400 4.360 3.960 0.000 0.000 0.324 64 G HA3 0.400 4.360 3.960 0.000 0.000 0.324 64 G C 1.106 176.103 174.900 0.161 0.000 1.217 64 G CA -0.478 44.762 45.100 0.233 0.000 0.989 64 G HN 0.340 nan 8.290 nan 0.000 0.490 65 V N -1.282 118.778 119.914 0.244 0.000 2.453 65 V HA -0.210 3.910 4.120 0.000 0.000 0.252 65 V C 1.810 177.878 176.094 -0.044 0.000 1.068 65 V CA 1.991 64.342 62.300 0.085 0.000 1.070 65 V CB -0.566 31.339 31.823 0.136 0.000 0.664 65 V HN 0.527 nan 8.190 nan 0.000 0.461 66 N N 0.546 119.231 118.700 -0.025 0.000 2.461 66 N HA -0.030 4.711 4.740 0.000 0.000 0.188 66 N C 1.006 176.449 175.510 -0.112 0.000 1.134 66 N CA 1.105 54.114 53.050 -0.068 0.000 0.878 66 N CB -0.160 38.300 38.487 -0.045 0.000 0.972 66 N HN 0.631 nan 8.380 nan 0.000 0.456 67 D N 0.218 120.553 120.400 -0.108 0.000 2.339 67 D HA 0.116 4.756 4.640 0.000 0.000 0.217 67 D C 0.403 176.594 176.300 -0.181 0.000 1.050 67 D CA 0.161 54.085 54.000 -0.127 0.000 0.856 67 D CB 0.913 41.675 40.800 -0.065 0.000 0.922 67 D HN 0.220 nan 8.370 nan 0.000 0.518 68 L N 0.174 121.266 121.223 -0.219 0.000 2.331 68 L HA 0.365 4.706 4.340 0.000 0.000 0.275 68 L C 0.251 177.010 176.870 -0.185 0.000 1.022 68 L CA -0.982 53.739 54.840 -0.199 0.000 0.812 68 L CB 1.111 42.996 42.059 -0.289 0.000 1.257 68 L HN -0.260 nan 8.230 nan 0.000 0.435 69 F N 0.048 119.932 119.950 -0.110 0.000 2.444 69 F HA 0.081 4.608 4.527 0.000 0.000 0.331 69 F C 1.555 177.305 175.800 -0.084 0.000 1.167 69 F CA 0.143 58.095 58.000 -0.080 0.000 1.262 69 F CB 1.016 39.975 39.000 -0.068 0.000 1.196 69 F HN 0.526 nan 8.300 nan 0.000 0.583 70 T N -0.991 113.645 114.554 0.136 0.000 3.214 70 T HA 0.409 4.760 4.350 0.000 0.000 0.264 70 T C -0.394 174.337 174.700 0.051 0.000 1.012 70 T CA -0.318 61.811 62.100 0.049 0.000 0.901 70 T CB -0.428 68.448 68.868 0.013 0.000 1.070 70 T HN 0.341 nan 8.240 nan 0.000 0.561 71 V N -0.054 119.906 119.914 0.077 0.000 2.841 71 V HA 0.903 5.023 4.120 0.000 0.000 0.310 71 V C -0.322 175.765 176.094 -0.012 0.000 1.090 71 V CA 0.138 62.454 62.300 0.026 0.000 0.930 71 V CB 1.716 33.561 31.823 0.036 0.000 1.014 71 V HN 0.669 nan 8.190 nan 0.000 0.425 72 G N 2.865 111.640 108.800 -0.042 0.000 2.634 72 G HA2 0.535 4.495 3.960 0.000 0.000 0.309 72 G HA3 0.535 4.495 3.960 0.000 0.000 0.309 72 G C -1.077 173.780 174.900 -0.071 0.000 1.299 72 G CA -0.199 44.855 45.100 -0.077 0.000 0.798 72 G HN 0.694 nan 8.290 nan 0.000 0.490 73 T N 0.832 115.331 114.554 -0.090 0.000 2.772 73 T HA 0.499 4.849 4.350 0.000 0.000 0.288 73 T C -0.048 174.627 174.700 -0.041 0.000 0.994 73 T CA -0.186 61.878 62.100 -0.060 0.000 0.951 73 T CB 1.407 70.218 68.868 -0.096 0.000 0.933 73 T HN 0.415 nan 8.240 nan 0.000 0.447 74 V N 3.522 123.434 119.914 -0.004 0.000 2.508 74 V HA 0.591 4.711 4.120 0.000 0.000 0.281 74 V C 0.467 176.575 176.094 0.023 0.000 1.041 74 V CA -0.243 62.063 62.300 0.010 0.000 1.016 74 V CB 0.544 32.414 31.823 0.077 0.000 0.984 74 V HN 1.053 nan 8.190 nan 0.000 0.478 75 A N 4.347 127.166 122.820 -0.002 0.000 2.401 75 A HA 0.840 5.160 4.320 0.000 0.000 0.310 75 A C -0.069 177.512 177.584 -0.004 0.000 1.075 75 A CA -0.512 51.521 52.037 -0.006 0.000 0.746 75 A CB 1.829 20.818 19.000 -0.018 0.000 1.277 75 A HN 0.923 nan 8.150 nan 0.000 0.425 76 S N 1.170 116.869 115.700 -0.001 0.000 2.508 76 S HA 0.678 5.148 4.470 0.000 0.000 0.284 76 S C -0.346 174.254 174.600 -0.001 0.000 1.192 76 S CA -0.452 57.749 58.200 0.001 0.000 1.070 76 S CB 0.548 63.750 63.200 0.004 0.000 1.004 76 S HN 0.508 nan 8.310 nan 0.000 0.493 77 I N 3.545 124.114 120.570 -0.002 0.000 2.337 77 I HA 0.098 4.268 4.170 0.000 0.000 0.291 77 I C 0.273 176.392 176.117 0.003 0.000 1.046 77 I CA -0.570 60.729 61.300 -0.002 0.000 1.324 77 I CB 0.901 38.898 38.000 -0.006 0.000 1.409 77 I HN 0.601 nan 8.210 nan 0.000 0.494 78 L N 5.110 126.336 121.223 0.005 0.000 2.354 78 L HA 0.213 4.553 4.340 0.000 0.000 0.212 78 L C 0.598 177.472 176.870 0.006 0.000 1.091 78 L CA 1.122 55.966 54.840 0.007 0.000 0.828 78 L CB -0.626 41.438 42.059 0.009 0.000 0.973 78 L HN 0.615 nan 8.230 nan 0.000 0.461 79 Q N -0.484 119.319 119.800 0.005 0.000 2.386 79 Q HA 0.468 4.808 4.340 0.000 0.000 0.274 79 Q C -1.784 174.216 176.000 0.000 0.000 1.011 79 Q CA -0.230 55.575 55.803 0.004 0.000 0.867 79 Q CB 2.406 31.148 28.738 0.007 0.000 1.409 79 Q HN 0.044 nan 8.270 nan 0.000 0.395 80 M N 4.680 124.278 119.600 -0.003 0.000 2.224 80 M HA 0.448 4.928 4.480 0.000 0.000 0.281 80 M C -2.101 174.191 176.300 -0.012 0.000 1.025 80 M CA -0.906 54.388 55.300 -0.010 0.000 0.954 80 M CB 1.502 34.094 32.600 -0.014 0.000 1.639 80 M HN 0.590 nan 8.290 nan 0.000 0.461 81 L N 2.528 123.741 121.223 -0.017 0.000 2.438 81 L HA 0.676 5.016 4.340 0.000 0.000 0.270 81 L C -1.549 175.301 176.870 -0.033 0.000 0.972 81 L CA -0.594 54.234 54.840 -0.019 0.000 0.831 81 L CB 1.789 43.842 42.059 -0.009 0.000 1.273 81 L HN 0.534 nan 8.230 nan 0.000 0.405 82 K N 4.669 125.049 120.400 -0.033 0.000 2.285 82 K HA 0.613 4.933 4.320 0.000 0.000 0.286 82 K C -0.791 175.785 176.600 -0.040 0.000 1.072 82 K CA -0.274 55.985 56.287 -0.046 0.000 0.913 82 K CB 1.039 33.516 32.500 -0.038 0.000 1.067 82 K HN 0.595 nan 8.250 nan 0.000 0.479 83 L N 4.448 125.639 121.223 -0.054 0.000 2.421 83 L HA 0.247 4.587 4.340 0.000 0.000 0.263 83 L C -1.344 175.505 176.870 -0.035 0.000 1.122 83 L CA -2.004 52.812 54.840 -0.039 0.000 0.804 83 L CB 0.776 42.809 42.059 -0.042 0.000 1.150 83 L HN 0.447 nan 8.230 nan 0.000 0.457 84 P HA -0.104 nan 4.420 nan 0.000 0.226 84 P C 0.256 177.548 177.300 -0.013 0.000 1.153 84 P CA 0.647 63.739 63.100 -0.014 0.000 0.777 84 P CB -0.028 31.670 31.700 -0.004 0.000 0.794 85 D N -1.606 118.785 120.400 -0.015 0.000 2.319 85 D HA 0.130 4.770 4.640 0.000 0.000 0.230 85 D C 1.391 177.672 176.300 -0.031 0.000 1.094 85 D CA 0.238 54.234 54.000 -0.007 0.000 0.856 85 D CB -0.931 39.880 40.800 0.018 0.000 0.915 85 D HN 0.176 nan 8.370 nan 0.000 0.517 86 G N -0.011 108.758 108.800 -0.051 0.000 2.179 86 G HA2 -0.275 3.685 3.960 0.000 0.000 0.260 86 G HA3 -0.275 3.685 3.960 0.000 0.000 0.260 86 G C 0.498 175.321 174.900 -0.128 0.000 0.977 86 G CA 0.683 45.742 45.100 -0.068 0.000 0.641 86 G HN 0.822 nan 8.290 nan 0.000 0.533 87 T N -2.397 112.040 114.554 -0.195 0.000 2.936 87 T HA 0.773 5.123 4.350 0.000 0.000 0.282 87 T C -0.237 174.299 174.700 -0.274 0.000 1.003 87 T CA -0.344 61.535 62.100 -0.369 0.000 1.005 87 T CB 2.845 71.257 68.868 -0.760 0.000 1.097 87 T HN 0.861 nan 8.240 nan 0.000 0.532 88 V N 1.213 120.942 119.914 -0.308 0.000 2.588 88 V HA 0.559 4.679 4.120 0.000 0.000 0.304 88 V C -0.243 175.755 176.094 -0.161 0.000 1.042 88 V CA -1.017 61.177 62.300 -0.176 0.000 0.877 88 V CB 1.855 33.604 31.823 -0.123 0.000 0.996 88 V HN 1.032 nan 8.190 nan 0.000 0.425 89 K N 3.487 123.841 120.400 -0.077 0.000 2.265 89 K HA 0.734 5.054 4.320 0.000 0.000 0.267 89 K C -1.680 174.917 176.600 -0.006 0.000 0.994 89 K CA -0.375 55.906 56.287 -0.011 0.000 0.860 89 K CB 1.875 34.385 32.500 0.017 0.000 1.099 89 K HN 0.506 nan 8.250 nan 0.000 0.448 90 V N 6.590 126.510 119.914 0.010 0.000 2.531 90 V HA 0.365 4.485 4.120 0.000 0.000 0.301 90 V C -1.380 174.723 176.094 0.016 0.000 1.034 90 V CA -1.067 61.236 62.300 0.005 0.000 0.865 90 V CB 1.613 33.433 31.823 -0.005 0.000 0.995 90 V HN 0.767 nan 8.190 nan 0.000 0.424 91 L N 8.727 129.957 121.223 0.013 0.000 2.265 91 L HA 0.749 5.089 4.340 0.000 0.000 0.288 91 L C -0.321 176.556 176.870 0.011 0.000 1.058 91 L CA 0.258 55.108 54.840 0.016 0.000 0.809 91 L CB 1.433 43.501 42.059 0.016 0.000 1.179 91 L HN 0.653 nan 8.230 nan 0.000 0.429 92 V N 2.174 122.095 119.914 0.011 0.000 2.864 92 V HA 0.711 4.831 4.120 0.000 0.000 0.314 92 V C -0.793 175.306 176.094 0.007 0.000 1.073 92 V CA -0.731 61.572 62.300 0.006 0.000 0.956 92 V CB 1.823 33.646 31.823 -0.001 0.000 1.023 92 V HN 0.898 nan 8.190 nan 0.000 0.435 93 E N 2.583 122.785 120.200 0.003 0.000 2.185 93 E HA 0.616 4.966 4.350 0.000 0.000 0.261 93 E C 0.176 176.770 176.600 -0.010 0.000 0.879 93 E CA -0.588 55.814 56.400 0.004 0.000 0.756 93 E CB 1.490 31.194 29.700 0.006 0.000 1.152 93 E HN 1.259 nan 8.360 nan 0.000 0.416 94 G N 4.054 112.847 108.800 -0.012 0.000 2.398 94 G HA2 0.158 4.119 3.960 0.000 0.000 0.246 94 G HA3 0.158 4.119 3.960 0.000 0.000 0.246 94 G C 0.503 175.358 174.900 -0.075 0.000 1.289 94 G CA -0.187 44.895 45.100 -0.030 0.000 0.869 94 G HN 0.638 nan 8.290 nan 0.000 0.543 95 L N 0.689 121.875 121.223 -0.062 0.000 2.453 95 L HA 0.383 4.723 4.340 0.000 0.000 0.190 95 L C 1.020 177.827 176.870 -0.105 0.000 1.093 95 L CA 0.419 55.203 54.840 -0.094 0.000 0.834 95 L CB 0.134 42.177 42.059 -0.027 0.000 1.090 95 L HN 0.562 nan 8.230 nan 0.000 0.489 96 Q N -0.384 119.422 119.800 0.009 0.000 2.472 96 Q HA 0.313 4.653 4.340 0.000 0.000 0.281 96 Q C -1.226 174.851 176.000 0.128 0.000 0.997 96 Q CA -0.788 55.052 55.803 0.062 0.000 0.828 96 Q CB 2.233 31.017 28.738 0.076 0.000 1.443 96 Q HN -0.004 nan 8.270 nan 0.000 0.390 97 R N 0.509 121.075 120.500 0.110 0.000 2.637 97 R HA 0.781 5.121 4.340 0.000 0.000 0.269 97 R C -0.709 175.646 176.300 0.091 0.000 1.089 97 R CA 0.326 56.475 56.100 0.081 0.000 1.177 97 R CB 1.020 31.366 30.300 0.077 0.000 1.091 97 R HN 0.681 nan 8.270 nan 0.000 0.540 98 A N 1.214 124.038 122.820 0.007 0.000 2.612 98 A HA 0.542 4.862 4.320 0.000 0.000 0.293 98 A C -0.972 176.581 177.584 -0.053 0.000 1.075 98 A CA -0.959 51.040 52.037 -0.063 0.000 0.680 98 A CB 1.510 20.362 19.000 -0.246 0.000 1.279 98 A HN 0.744 nan 8.150 nan 0.000 0.411 99 R N 0.748 121.217 120.500 -0.053 0.000 2.668 99 R HA 0.833 5.173 4.340 0.000 0.000 0.279 99 R C -1.200 175.070 176.300 -0.049 0.000 0.976 99 R CA -0.630 55.452 56.100 -0.030 0.000 0.978 99 R CB 1.176 31.472 30.300 -0.007 0.000 1.133 99 R HN 0.503 nan 8.270 nan 0.000 0.484 100 I N 2.441 122.992 120.570 -0.031 0.000 2.321 100 I HA 0.077 4.247 4.170 0.000 0.000 0.291 100 I C 1.017 177.122 176.117 -0.020 0.000 0.998 100 I CA -0.442 60.838 61.300 -0.033 0.000 1.227 100 I CB 2.082 40.066 38.000 -0.027 0.000 1.368 100 I HN 0.979 nan 8.210 nan 0.000 0.466 101 S N 4.490 120.178 115.700 -0.020 0.000 2.470 101 S HA 0.355 4.825 4.470 0.000 0.000 0.222 101 S C 0.613 175.209 174.600 -0.006 0.000 1.024 101 S CA 0.018 58.212 58.200 -0.010 0.000 0.931 101 S CB 0.484 63.679 63.200 -0.009 0.000 0.791 101 S HN 0.681 nan 8.310 nan 0.000 0.513 102 A N 0.694 123.511 122.820 -0.006 0.000 2.459 102 A HA 0.710 5.030 4.320 0.000 0.000 0.296 102 A C -1.342 176.248 177.584 0.009 0.000 1.039 102 A CA -0.583 51.456 52.037 0.002 0.000 0.698 102 A CB 1.217 20.220 19.000 0.006 0.000 1.261 102 A HN 0.418 nan 8.150 nan 0.000 0.405 103 L N 2.627 123.859 121.223 0.015 0.000 2.341 103 L HA 0.776 5.116 4.340 0.000 0.000 0.278 103 L C 0.015 176.924 176.870 0.066 0.000 1.005 103 L CA -0.269 54.592 54.840 0.035 0.000 0.818 103 L CB 2.034 44.097 42.059 0.007 0.000 1.259 103 L HN 1.005 nan 8.230 nan 0.000 0.418 104 S N 1.426 117.188 115.700 0.104 0.000 2.627 104 S HA 0.552 5.022 4.470 0.000 0.000 0.283 104 S C -1.392 173.292 174.600 0.140 0.000 1.127 104 S CA -0.862 57.396 58.200 0.096 0.000 0.863 104 S CB 2.499 65.721 63.200 0.037 0.000 1.121 104 S HN 0.557 nan 8.310 nan 0.000 0.479 105 D N 0.690 121.120 120.400 0.050 0.000 2.389 105 D HA 0.294 4.934 4.640 0.000 0.000 0.256 105 D C -0.136 176.083 176.300 -0.135 0.000 1.239 105 D CA -0.468 53.476 54.000 -0.093 0.000 0.925 105 D CB 0.561 41.276 40.800 -0.141 0.000 1.145 105 D HN 0.625 nan 8.370 nan 0.000 0.542 106 N N 2.590 121.179 118.700 -0.185 0.000 2.485 106 N HA 0.151 4.891 4.740 0.000 0.000 0.199 106 N C 1.422 176.827 175.510 -0.174 0.000 1.236 106 N CA 0.475 53.425 53.050 -0.168 0.000 0.852 106 N CB 0.388 38.753 38.487 -0.202 0.000 1.018 106 N HN 0.537 nan 8.380 nan 0.000 0.457 107 G N 0.241 108.925 108.800 -0.193 0.000 2.498 107 G HA2 -0.383 3.577 3.960 0.000 0.000 0.229 107 G HA3 -0.383 3.577 3.960 0.000 0.000 0.229 107 G C 1.084 175.880 174.900 -0.173 0.000 1.156 107 G CA 0.419 45.421 45.100 -0.164 0.000 0.680 107 G HN 0.355 nan 8.290 nan 0.000 0.512 108 E N 1.111 121.197 120.200 -0.190 0.000 2.076 108 E HA 0.180 4.530 4.350 0.000 0.000 0.190 108 E C 1.163 177.715 176.600 -0.080 0.000 0.979 108 E CA 1.988 58.313 56.400 -0.126 0.000 0.807 108 E CB -0.088 29.555 29.700 -0.095 0.000 0.761 108 E HN 1.021 nan 8.360 nan 0.000 0.454 109 H N -3.720 115.259 119.070 -0.153 0.000 2.950 109 H HA 0.372 4.928 4.556 0.000 0.000 0.307 109 H C -1.158 174.062 175.328 -0.180 0.000 1.403 109 H CA -0.997 54.943 56.048 -0.181 0.000 1.145 109 H CB -0.328 29.405 29.762 -0.049 0.000 1.844 109 H HN -0.197 nan 8.280 nan 0.000 0.515 110 F N 1.043 121.119 119.950 0.210 0.000 2.429 110 F HA 0.548 5.076 4.527 0.000 0.000 0.348 110 F C 0.394 176.332 175.800 0.230 0.000 1.109 110 F CA 0.361 58.436 58.000 0.126 0.000 1.232 110 F CB 1.325 40.372 39.000 0.078 0.000 1.157 110 F HN 0.546 nan 8.300 nan 0.000 0.564 111 S N 1.148 117.025 115.700 0.294 0.000 2.549 111 S HA 0.867 5.337 4.470 0.000 0.000 0.280 111 S C -0.911 173.763 174.600 0.122 0.000 1.109 111 S CA -0.837 57.488 58.200 0.207 0.000 0.905 111 S CB 1.964 65.248 63.200 0.140 0.000 1.081 111 S HN 0.780 nan 8.310 nan 0.000 0.477 112 A N 1.804 124.667 122.820 0.072 0.000 2.469 112 A HA 0.872 5.192 4.320 0.000 0.000 0.299 112 A C -1.344 176.243 177.584 0.004 0.000 1.098 112 A CA -0.836 51.217 52.037 0.027 0.000 0.737 112 A CB 1.190 20.187 19.000 -0.005 0.000 1.312 112 A HN 0.496 nan 8.150 nan 0.000 0.414 113 K N 0.489 120.886 120.400 -0.005 0.000 2.240 113 K HA 0.746 5.066 4.320 0.000 0.000 0.271 113 K C -0.355 176.220 176.600 -0.041 0.000 1.018 113 K CA 0.300 56.579 56.287 -0.014 0.000 0.874 113 K CB 1.493 33.992 32.500 -0.002 0.000 1.098 113 K HN 0.992 nan 8.250 nan 0.000 0.458 114 A N 2.553 125.327 122.820 -0.076 0.000 2.479 114 A HA 0.704 5.024 4.320 0.000 0.000 0.296 114 A C -1.350 176.145 177.584 -0.148 0.000 1.121 114 A CA -0.632 51.331 52.037 -0.123 0.000 0.743 114 A CB 1.291 20.179 19.000 -0.185 0.000 1.323 114 A HN 0.663 nan 8.150 nan 0.000 0.415 115 E N 0.419 120.529 120.200 -0.150 0.000 2.246 115 E HA 0.509 4.859 4.350 0.000 0.000 0.266 115 E C -1.716 174.813 176.600 -0.118 0.000 0.880 115 E CA -0.446 55.892 56.400 -0.103 0.000 0.762 115 E CB 1.027 30.712 29.700 -0.025 0.000 1.180 115 E HN 0.588 nan 8.360 nan 0.000 0.416 116 Y N 1.627 121.929 120.300 0.002 0.000 2.480 116 Y HA 0.276 4.826 4.550 0.000 0.000 0.338 116 Y C 1.014 176.917 175.900 0.005 0.000 1.220 116 Y CA 0.289 58.389 58.100 0.000 0.000 1.430 116 Y CB 0.581 39.040 38.460 -0.002 0.000 1.311 116 Y HN 0.474 nan 8.280 nan 0.000 0.575 117 L N 0.000 121.332 121.223 0.181 0.000 2.949 117 L HA 0.000 4.340 4.340 0.000 0.000 0.249 117 L CA 0.000 54.904 54.840 0.106 0.000 0.813 117 L CB 0.000 42.103 42.059 0.073 0.000 0.961 117 L HN 0.000 nan 8.230 nan 0.000 0.502