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 3kxb_1_G DATA FIRST_RESID 20 DATA SEQUENCE RAGLQFPVGR VHRLLRKGNY AERVGAGAPV YLAAVLEYLT AEILELAGNA DATA SEQUENCE ARDNKKTRII PRHLQLAVRN DEELNKLLGR VTIAQGGVLP NIQSVLLPKK 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 20 R HA 0.000 nan 4.340 nan 0.000 0.208 20 R C 0.000 176.312 176.300 0.020 0.000 0.893 20 R CA 0.000 56.113 56.100 0.022 0.000 0.921 20 R CB 0.000 30.314 30.300 0.022 0.000 0.687 21 A N 1.138 123.973 122.820 0.025 0.000 2.235 21 A HA 0.367 4.687 4.320 -0.000 0.000 0.208 21 A C 1.282 178.872 177.584 0.010 0.000 1.172 21 A CA 0.960 53.007 52.037 0.017 0.000 0.786 21 A CB -0.327 18.686 19.000 0.022 0.000 0.804 21 A HN 0.894 nan 8.150 nan 0.000 0.479 22 G N -1.046 107.764 108.800 0.017 0.000 2.212 22 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.255 22 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.255 22 G C -0.184 174.730 174.900 0.023 0.000 1.062 22 G CA 0.477 45.586 45.100 0.015 0.000 0.815 22 G HN 0.500 nan 8.290 nan 0.000 0.497 23 L N -1.208 120.040 121.223 0.042 0.000 2.323 23 L HA 0.531 4.871 4.340 -0.000 0.000 0.265 23 L C 1.208 178.141 176.870 0.105 0.000 1.012 23 L CA -1.320 53.562 54.840 0.070 0.000 0.820 23 L CB 1.570 43.678 42.059 0.081 0.000 1.334 23 L HN -0.043 nan 8.230 nan 0.000 0.427 24 Q N 0.493 120.390 119.800 0.162 0.000 2.250 24 Q HA 0.183 4.523 4.340 -0.000 0.000 0.200 24 Q C -0.048 176.088 176.000 0.228 0.000 0.941 24 Q CA 0.724 56.635 55.803 0.180 0.000 0.872 24 Q CB 0.184 29.049 28.738 0.212 0.000 0.965 24 Q HN 0.331 nan 8.270 nan 0.000 0.480 25 F N 3.236 123.195 119.950 0.014 0.000 2.459 25 F HA 0.161 4.688 4.527 0.000 0.000 0.346 25 F C -1.555 174.258 175.800 0.021 0.000 1.128 25 F CA -2.565 55.445 58.000 0.017 0.000 1.268 25 F CB 0.150 39.161 39.000 0.019 0.000 1.161 25 F HN -0.078 nan 8.300 nan 0.000 0.583 26 P HA 0.085 nan 4.420 nan 0.000 0.277 26 P C 0.525 177.882 177.300 0.094 0.000 1.354 26 P CA 0.106 63.237 63.100 0.051 0.000 0.891 26 P CB 0.930 32.621 31.700 -0.014 0.000 1.058 27 V N 4.110 124.084 119.914 0.101 0.000 2.407 27 V HA -0.166 3.954 4.120 -0.000 0.000 0.248 27 V C 2.725 178.894 176.094 0.125 0.000 1.055 27 V CA 2.637 65.004 62.300 0.111 0.000 1.049 27 V CB -1.385 30.498 31.823 0.100 0.000 0.662 27 V HN 0.603 nan 8.190 nan 0.000 0.455 28 G N -0.152 108.705 108.800 0.094 0.000 2.421 28 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.216 28 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.216 28 G C 1.705 176.659 174.900 0.090 0.000 1.171 28 G CA 1.012 46.161 45.100 0.083 0.000 0.775 28 G HN 0.461 nan 8.290 nan 0.000 0.543 29 R N -0.113 120.429 120.500 0.069 0.000 2.073 29 R HA -0.025 4.315 4.340 -0.000 0.000 0.234 29 R C 2.579 178.935 176.300 0.094 0.000 1.134 29 R CA 1.509 57.646 56.100 0.062 0.000 0.952 29 R CB -0.488 29.831 30.300 0.031 0.000 0.850 29 R HN 0.218 nan 8.270 nan 0.000 0.433 30 V N 0.883 120.862 119.914 0.108 0.000 2.332 30 V HA -0.265 3.855 4.120 -0.000 0.000 0.248 30 V C 2.454 178.629 176.094 0.135 0.000 1.055 30 V CA 2.120 64.486 62.300 0.111 0.000 1.038 30 V CB -0.803 31.084 31.823 0.107 0.000 0.651 30 V HN 0.503 nan 8.190 nan 0.000 0.450 31 H N 0.620 119.721 119.070 0.053 0.000 2.321 31 H HA -0.146 4.410 4.556 -0.000 0.000 0.300 31 H C 2.500 177.861 175.328 0.055 0.000 1.087 31 H CA 2.356 58.434 56.048 0.050 0.000 1.319 31 H CB -0.115 29.673 29.762 0.043 0.000 1.379 31 H HN 0.309 nan 8.280 nan 0.000 0.501 32 R N 0.096 120.727 120.500 0.219 0.000 2.091 32 R HA -0.098 4.242 4.340 -0.000 0.000 0.238 32 R C 2.669 179.052 176.300 0.138 0.000 1.136 32 R CA 1.462 57.637 56.100 0.126 0.000 0.959 32 R CB -0.223 30.116 30.300 0.066 0.000 0.856 32 R HN 0.298 nan 8.270 nan 0.000 0.437 33 L N 0.479 121.785 121.223 0.137 0.000 2.093 33 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 33 L C 2.477 179.477 176.870 0.217 0.000 1.085 33 L CA 0.929 55.858 54.840 0.147 0.000 0.755 33 L CB -0.331 41.803 42.059 0.124 0.000 0.904 33 L HN 0.293 nan 8.230 nan 0.000 0.435 34 L N -0.612 120.726 121.223 0.192 0.000 2.017 34 L HA -0.247 4.093 4.340 -0.000 0.000 0.208 34 L C 2.860 179.915 176.870 0.308 0.000 1.073 34 L CA 1.234 56.199 54.840 0.208 0.000 0.745 34 L CB -0.303 41.785 42.059 0.049 0.000 0.894 34 L HN 0.204 nan 8.230 nan 0.000 0.432 35 R N 0.587 121.227 120.500 0.232 0.000 2.082 35 R HA -0.206 4.134 4.340 -0.000 0.000 0.234 35 R C 2.028 178.402 176.300 0.123 0.000 1.136 35 R CA 1.546 57.752 56.100 0.178 0.000 0.935 35 R CB -0.209 30.187 30.300 0.160 0.000 0.842 35 R HN 0.057 nan 8.270 nan 0.000 0.430 36 K N -0.631 119.836 120.400 0.111 0.000 2.632 36 K HA -0.010 4.310 4.320 -0.000 0.000 0.196 36 K C 0.436 177.043 176.600 0.010 0.000 1.023 36 K CA 0.799 57.118 56.287 0.053 0.000 1.098 36 K CB -0.001 32.531 32.500 0.054 0.000 0.862 36 K HN 0.393 nan 8.250 nan 0.000 0.504 37 G N -0.204 108.582 108.800 -0.023 0.000 3.274 37 G HA2 -0.012 3.948 3.960 -0.000 0.000 0.250 37 G HA3 -0.012 3.948 3.960 -0.000 0.000 0.250 37 G C -0.362 174.160 174.900 -0.629 0.000 1.024 37 G CA -0.460 44.452 45.100 -0.314 0.000 0.840 37 G HN 0.493 nan 8.290 nan 0.000 0.522 38 N N -0.790 117.738 118.700 -0.287 0.000 2.714 38 N HA -0.224 4.516 4.740 -0.000 0.000 0.253 38 N C 0.383 175.726 175.510 -0.278 0.000 1.024 38 N CA 0.394 53.313 53.050 -0.218 0.000 0.726 38 N CB -1.079 37.296 38.487 -0.187 0.000 0.908 38 N HN 0.553 nan 8.380 nan 0.000 0.542 39 Y N -0.919 119.388 120.300 0.012 0.000 2.476 39 Y HA 0.436 4.986 4.550 -0.000 0.000 0.283 39 Y C 1.363 177.264 175.900 0.002 0.000 1.109 39 Y CA 0.706 58.810 58.100 0.006 0.000 1.246 39 Y CB 0.598 39.061 38.460 0.004 0.000 1.068 39 Y HN 0.394 nan 8.280 nan 0.000 0.552 40 A N -0.903 121.998 122.820 0.134 0.000 2.540 40 A HA 0.369 4.689 4.320 -0.000 0.000 0.291 40 A C 0.193 177.811 177.584 0.057 0.000 1.083 40 A CA -0.640 51.445 52.037 0.079 0.000 0.650 40 A CB 0.598 19.644 19.000 0.075 0.000 1.292 40 A HN -0.065 nan 8.150 nan 0.000 0.435 41 E N 0.238 120.461 120.200 0.040 0.000 2.072 41 E HA -0.058 4.292 4.350 -0.000 0.000 0.191 41 E C 0.378 177.004 176.600 0.044 0.000 0.985 41 E CA 1.159 57.579 56.400 0.033 0.000 0.801 41 E CB 0.046 29.760 29.700 0.024 0.000 0.750 41 E HN 0.506 nan 8.360 nan 0.000 0.452 42 R N -0.533 119.995 120.500 0.046 0.000 2.854 42 R HA 0.579 4.919 4.340 -0.000 0.000 0.271 42 R C -0.995 175.339 176.300 0.057 0.000 0.994 42 R CA -0.682 55.451 56.100 0.055 0.000 0.945 42 R CB 2.532 32.857 30.300 0.042 0.000 1.194 42 R HN -0.211 nan 8.270 nan 0.000 0.476 43 V N 1.342 121.301 119.914 0.074 0.000 2.462 43 V HA 0.331 4.451 4.120 -0.000 0.000 0.288 43 V C 0.435 176.534 176.094 0.009 0.000 1.020 43 V CA -0.942 61.374 62.300 0.026 0.000 0.857 43 V CB 1.541 33.378 31.823 0.023 0.000 1.013 43 V HN 0.983 nan 8.190 nan 0.000 0.431 44 G N 2.846 111.633 108.800 -0.023 0.000 2.630 44 G HA2 0.350 4.310 3.960 -0.000 0.000 0.236 44 G HA3 0.350 4.310 3.960 -0.000 0.000 0.236 44 G C 1.146 176.026 174.900 -0.033 0.000 1.248 44 G CA 0.293 45.389 45.100 -0.007 0.000 0.844 44 G HN 1.056 nan 8.290 nan 0.000 0.588 45 A N 1.038 123.882 122.820 0.039 0.000 1.933 45 A HA 0.055 4.375 4.320 -0.000 0.000 0.218 45 A C 2.579 180.175 177.584 0.019 0.000 1.175 45 A CA 2.232 54.312 52.037 0.071 0.000 0.628 45 A CB -0.739 18.315 19.000 0.090 0.000 0.814 45 A HN 1.074 nan 8.150 nan 0.000 0.444 46 G N -0.855 107.952 108.800 0.012 0.000 2.448 46 G HA2 0.130 4.090 3.960 -0.000 0.000 0.218 46 G HA3 0.130 4.090 3.960 -0.000 0.000 0.218 46 G C 1.652 176.569 174.900 0.028 0.000 1.135 46 G CA 1.167 46.287 45.100 0.033 0.000 0.784 46 G HN 0.730 nan 8.290 nan 0.000 0.543 47 A N 2.100 124.893 122.820 -0.044 0.000 1.873 47 A HA -0.063 4.257 4.320 -0.000 0.000 0.218 47 A C 1.040 178.596 177.584 -0.047 0.000 1.193 47 A CA 2.143 54.137 52.037 -0.072 0.000 0.629 47 A CB -1.256 17.661 19.000 -0.138 0.000 0.826 47 A HN 0.421 nan 8.150 nan 0.000 0.447 48 P HA -0.067 nan 4.420 nan 0.000 0.219 48 P C 1.602 178.925 177.300 0.039 0.000 1.150 48 P CA 1.393 64.461 63.100 -0.054 0.000 0.814 48 P CB -0.197 31.440 31.700 -0.104 0.000 0.787 49 V N -0.580 119.364 119.914 0.050 0.000 2.270 49 V HA -0.249 3.871 4.120 -0.000 0.000 0.245 49 V C 2.645 178.783 176.094 0.074 0.000 1.043 49 V CA 1.757 64.095 62.300 0.063 0.000 1.014 49 V CB -1.533 30.323 31.823 0.055 0.000 0.645 49 V HN -0.021 nan 8.190 nan 0.000 0.447 50 Y N -0.078 120.205 120.300 -0.027 0.000 2.128 50 Y HA -0.288 4.262 4.550 0.000 0.000 0.284 50 Y C 2.360 178.239 175.900 -0.034 0.000 1.154 50 Y CA 1.954 60.035 58.100 -0.033 0.000 1.149 50 Y CB -0.060 38.375 38.460 -0.042 0.000 0.976 50 Y HN 0.226 nan 8.280 nan 0.000 0.505 51 L N 0.365 121.720 121.223 0.220 0.000 2.046 51 L HA -0.109 4.231 4.340 -0.000 0.000 0.208 51 L C 2.397 179.312 176.870 0.076 0.000 1.077 51 L CA 2.092 57.009 54.840 0.128 0.000 0.747 51 L CB -1.362 40.725 42.059 0.046 0.000 0.896 51 L HN 0.242 nan 8.230 nan 0.000 0.432 52 A N -0.440 122.426 122.820 0.077 0.000 1.902 52 A HA -0.105 4.215 4.320 -0.000 0.000 0.217 52 A C 2.463 180.033 177.584 -0.023 0.000 1.181 52 A CA 1.870 53.963 52.037 0.094 0.000 0.623 52 A CB -1.179 17.907 19.000 0.144 0.000 0.818 52 A HN 0.572 nan 8.150 nan 0.000 0.443 53 A N -0.615 122.180 122.820 -0.041 0.000 1.902 53 A HA -0.016 4.304 4.320 -0.000 0.000 0.217 53 A C 2.227 179.744 177.584 -0.111 0.000 1.181 53 A CA 1.831 53.804 52.037 -0.107 0.000 0.623 53 A CB -0.897 18.005 19.000 -0.164 0.000 0.818 53 A HN 0.396 nan 8.150 nan 0.000 0.443 54 V N 0.075 119.952 119.914 -0.061 0.000 2.358 54 V HA -0.237 3.883 4.120 -0.000 0.000 0.246 54 V C 2.548 178.622 176.094 -0.034 0.000 1.047 54 V CA 1.881 64.187 62.300 0.010 0.000 1.035 54 V CB -0.715 31.158 31.823 0.083 0.000 0.658 54 V HN 0.570 nan 8.190 nan 0.000 0.452 55 L N -0.254 120.896 121.223 -0.122 0.000 2.056 55 L HA -0.190 4.150 4.340 -0.000 0.000 0.207 55 L C 2.582 179.085 176.870 -0.611 0.000 1.078 55 L CA 1.935 56.638 54.840 -0.229 0.000 0.749 55 L CB -0.573 41.435 42.059 -0.084 0.000 0.901 55 L HN 0.412 nan 8.230 nan 0.000 0.433 56 E N -0.261 119.398 120.200 -0.902 0.000 2.051 56 E HA -0.284 4.066 4.350 -0.000 0.000 0.192 56 E C 2.226 178.578 176.600 -0.413 0.000 0.991 56 E CA 1.371 57.133 56.400 -1.063 0.000 0.799 56 E CB -0.183 29.106 29.700 -0.685 0.000 0.748 56 E HN 0.420 nan 8.360 nan 0.000 0.449 57 Y N 1.397 121.513 120.300 -0.308 0.000 2.097 57 Y HA -0.238 4.312 4.550 -0.000 0.000 0.282 57 Y C 1.944 177.758 175.900 -0.143 0.000 1.152 57 Y CA 1.790 59.781 58.100 -0.181 0.000 1.136 57 Y CB -0.550 37.825 38.460 -0.143 0.000 0.975 57 Y HN 0.036 nan 8.280 nan 0.000 0.498 58 L N -0.671 120.271 121.223 -0.467 0.000 2.083 58 L HA -0.249 4.091 4.340 -0.000 0.000 0.209 58 L C 2.346 179.016 176.870 -0.333 0.000 1.083 58 L CA 1.884 56.441 54.840 -0.471 0.000 0.752 58 L CB -0.873 41.070 42.059 -0.193 0.000 0.899 58 L HN 0.271 nan 8.230 nan 0.000 0.433 59 T N -0.254 114.144 114.554 -0.260 0.000 2.708 59 T HA -0.154 4.196 4.350 -0.000 0.000 0.266 59 T C 1.999 176.622 174.700 -0.129 0.000 1.037 59 T CA 1.300 63.321 62.100 -0.132 0.000 1.146 59 T CB -0.201 68.638 68.868 -0.048 0.000 0.865 59 T HN 0.453 nan 8.240 nan 0.000 0.435 60 A N 1.339 124.053 122.820 -0.177 0.000 1.933 60 A HA -0.124 4.196 4.320 -0.000 0.000 0.218 60 A C 2.198 179.685 177.584 -0.161 0.000 1.175 60 A CA 1.944 53.907 52.037 -0.123 0.000 0.628 60 A CB -0.582 18.363 19.000 -0.092 0.000 0.814 60 A HN 0.442 nan 8.150 nan 0.000 0.444 61 E N 0.364 120.378 120.200 -0.309 0.000 2.051 61 E HA -0.143 4.207 4.350 -0.000 0.000 0.192 61 E C 1.725 178.229 176.600 -0.159 0.000 0.991 61 E CA 1.579 57.806 56.400 -0.289 0.000 0.799 61 E CB -0.331 29.064 29.700 -0.509 0.000 0.748 61 E HN 0.656 nan 8.360 nan 0.000 0.449 62 I N -0.082 120.404 120.570 -0.140 0.000 2.286 62 I HA -0.204 3.966 4.170 -0.000 0.000 0.245 62 I C 2.212 178.304 176.117 -0.041 0.000 1.104 62 I CA 0.628 61.884 61.300 -0.074 0.000 1.397 62 I CB -0.228 37.739 38.000 -0.055 0.000 1.072 62 I HN 0.132 nan 8.210 nan 0.000 0.417 63 L N 0.551 121.751 121.223 -0.038 0.000 2.083 63 L HA -0.211 4.129 4.340 -0.000 0.000 0.209 63 L C 2.622 179.482 176.870 -0.017 0.000 1.083 63 L CA 1.258 56.091 54.840 -0.012 0.000 0.752 63 L CB -0.573 41.486 42.059 -0.000 0.000 0.899 63 L HN 0.243 nan 8.230 nan 0.000 0.433 64 E N 1.106 121.287 120.200 -0.031 0.000 2.038 64 E HA -0.232 4.118 4.350 -0.000 0.000 0.195 64 E C 2.107 178.692 176.600 -0.025 0.000 1.000 64 E CA 1.700 58.084 56.400 -0.027 0.000 0.803 64 E CB -0.367 29.314 29.700 -0.032 0.000 0.750 64 E HN 0.402 nan 8.360 nan 0.000 0.448 65 L N -0.197 121.009 121.223 -0.029 0.000 2.109 65 L HA -0.005 4.335 4.340 -0.000 0.000 0.207 65 L C 2.551 179.411 176.870 -0.017 0.000 1.086 65 L CA 0.931 55.758 54.840 -0.023 0.000 0.760 65 L CB -0.523 41.523 42.059 -0.023 0.000 0.910 65 L HN 0.249 nan 8.230 nan 0.000 0.437 66 A N 0.339 123.155 122.820 -0.006 0.000 1.930 66 A HA -0.058 4.262 4.320 -0.000 0.000 0.217 66 A C 2.406 179.982 177.584 -0.013 0.000 1.175 66 A CA 1.475 53.523 52.037 0.018 0.000 0.627 66 A CB -1.104 17.922 19.000 0.044 0.000 0.815 66 A HN 0.413 nan 8.150 nan 0.000 0.443 67 G N 0.330 109.118 108.800 -0.020 0.000 2.421 67 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.216 67 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.216 67 G C 1.378 176.235 174.900 -0.072 0.000 1.171 67 G CA 1.110 46.187 45.100 -0.037 0.000 0.775 67 G HN 0.533 nan 8.290 nan 0.000 0.543 68 N N 1.442 120.107 118.700 -0.057 0.000 2.120 68 N HA -0.079 4.661 4.740 -0.000 0.000 0.188 68 N C 2.460 177.912 175.510 -0.097 0.000 1.024 68 N CA 1.326 54.339 53.050 -0.062 0.000 0.852 68 N CB -0.684 37.779 38.487 -0.040 0.000 1.003 68 N HN 0.310 nan 8.380 nan 0.000 0.424 69 A N 0.810 123.568 122.820 -0.104 0.000 1.978 69 A HA -0.016 4.304 4.320 -0.000 0.000 0.220 69 A C 2.324 179.696 177.584 -0.354 0.000 1.170 69 A CA 1.979 53.931 52.037 -0.142 0.000 0.636 69 A CB -0.694 18.271 19.000 -0.058 0.000 0.810 69 A HN 0.345 nan 8.150 nan 0.000 0.448 70 A N -0.509 122.021 122.820 -0.483 0.000 1.898 70 A HA -0.069 4.251 4.320 -0.000 0.000 0.214 70 A C 2.239 179.642 177.584 -0.301 0.000 1.183 70 A CA 1.394 53.010 52.037 -0.702 0.000 0.622 70 A CB -0.491 18.251 19.000 -0.430 0.000 0.824 70 A HN 0.530 nan 8.150 nan 0.000 0.444 71 R N 0.097 120.492 120.500 -0.175 0.000 2.091 71 R HA -0.183 4.157 4.340 -0.000 0.000 0.238 71 R C 0.957 177.206 176.300 -0.085 0.000 1.136 71 R CA 1.952 57.993 56.100 -0.098 0.000 0.959 71 R CB -0.481 29.779 30.300 -0.067 0.000 0.856 71 R HN 0.438 nan 8.270 nan 0.000 0.437 72 D N 0.198 120.541 120.400 -0.094 0.000 2.351 72 D HA -0.106 4.534 4.640 -0.000 0.000 0.216 72 D C 0.563 176.831 176.300 -0.054 0.000 0.968 72 D CA 0.781 54.743 54.000 -0.063 0.000 0.899 72 D CB -0.116 40.651 40.800 -0.055 0.000 0.907 72 D HN 0.325 nan 8.370 nan 0.000 0.514 73 N N 0.629 119.281 118.700 -0.079 0.000 2.187 73 N HA -0.020 4.720 4.740 -0.000 0.000 0.212 73 N C -0.294 175.206 175.510 -0.017 0.000 1.152 73 N CA -0.042 52.990 53.050 -0.031 0.000 0.872 73 N CB 0.760 39.248 38.487 0.000 0.000 1.025 73 N HN -0.086 nan 8.380 nan 0.000 0.514 74 K N 0.719 121.099 120.400 -0.033 0.000 3.162 74 K HA -0.164 4.156 4.320 -0.000 0.000 0.268 74 K C -0.644 175.954 176.600 -0.005 0.000 1.062 74 K CA 0.831 57.107 56.287 -0.017 0.000 0.769 74 K CB -1.761 30.736 32.500 -0.005 0.000 1.274 74 K HN 0.419 nan 8.250 nan 0.000 0.478 75 K N -0.730 119.660 120.400 -0.017 0.000 2.464 75 K HA 0.321 4.641 4.320 -0.000 0.000 0.253 75 K C 1.161 177.762 176.600 0.001 0.000 0.933 75 K CA -0.179 56.119 56.287 0.018 0.000 0.801 75 K CB 1.553 34.108 32.500 0.091 0.000 1.271 75 K HN 0.162 nan 8.250 nan 0.000 0.430 76 T N -1.742 112.825 114.554 0.021 0.000 3.044 76 T HA 0.080 4.430 4.350 -0.000 0.000 0.250 76 T C 0.665 175.384 174.700 0.033 0.000 1.081 76 T CA 0.089 62.198 62.100 0.014 0.000 1.040 76 T CB 0.193 69.069 68.868 0.012 0.000 0.962 76 T HN 0.380 nan 8.240 nan 0.000 0.506 77 R N 1.127 121.666 120.500 0.064 0.000 2.295 77 R HA 0.545 4.885 4.340 -0.000 0.000 0.324 77 R C -0.785 175.611 176.300 0.159 0.000 0.968 77 R CA -0.837 55.311 56.100 0.080 0.000 0.837 77 R CB 0.580 30.913 30.300 0.056 0.000 1.133 77 R HN 0.314 nan 8.270 nan 0.000 0.450 78 I N 7.121 127.781 120.570 0.150 0.000 2.598 78 I HA 0.059 4.229 4.170 -0.000 0.000 0.284 78 I C 0.721 176.903 176.117 0.110 0.000 1.140 78 I CA 0.276 61.720 61.300 0.241 0.000 1.420 78 I CB 0.418 38.497 38.000 0.132 0.000 1.387 78 I HN 0.559 nan 8.210 nan 0.000 0.553 79 I N 4.157 124.714 120.570 -0.021 0.000 3.264 79 I HA 0.506 4.676 4.170 -0.000 0.000 0.309 79 I C -2.265 173.758 176.117 -0.157 0.000 1.099 79 I CA -2.357 58.849 61.300 -0.156 0.000 0.989 79 I CB 0.975 38.816 38.000 -0.265 0.000 1.250 79 I HN 0.192 nan 8.210 nan 0.000 0.478 80 P HA -0.142 nan 4.420 nan 0.000 0.216 80 P C 1.474 178.724 177.300 -0.084 0.000 1.153 80 P CA 1.187 64.242 63.100 -0.074 0.000 0.858 80 P CB -0.070 31.595 31.700 -0.058 0.000 0.789 81 R N -0.349 120.055 120.500 -0.159 0.000 2.096 81 R HA -0.190 4.150 4.340 -0.000 0.000 0.240 81 R C 2.157 178.443 176.300 -0.024 0.000 1.139 81 R CA 2.005 58.032 56.100 -0.121 0.000 0.952 81 R CB -1.420 28.764 30.300 -0.193 0.000 0.854 81 R HN 0.453 nan 8.270 nan 0.000 0.436 82 H N -0.653 118.416 119.070 -0.002 0.000 2.457 82 H HA -0.018 4.538 4.556 -0.000 0.000 0.294 82 H C 2.140 177.465 175.328 -0.005 0.000 1.064 82 H CA 0.913 56.959 56.048 -0.003 0.000 1.330 82 H CB 0.103 29.864 29.762 -0.003 0.000 1.395 82 H HN 0.113 nan 8.280 nan 0.000 0.541 83 L N 0.296 121.573 121.223 0.090 0.000 2.072 83 L HA -0.171 4.169 4.340 -0.000 0.000 0.205 83 L C 2.685 179.575 176.870 0.032 0.000 1.079 83 L CA 0.966 55.835 54.840 0.048 0.000 0.752 83 L CB -0.215 41.859 42.059 0.025 0.000 0.906 83 L HN 0.238 nan 8.230 nan 0.000 0.436 84 Q N 0.743 120.558 119.800 0.025 0.000 2.020 84 Q HA -0.196 4.144 4.340 -0.000 0.000 0.202 84 Q C 2.166 178.181 176.000 0.025 0.000 0.982 84 Q CA 1.838 57.652 55.803 0.017 0.000 0.838 84 Q CB -0.384 28.359 28.738 0.008 0.000 0.899 84 Q HN 0.423 nan 8.270 nan 0.000 0.423 85 L N -0.078 121.169 121.223 0.041 0.000 2.042 85 L HA -0.189 4.151 4.340 -0.000 0.000 0.210 85 L C 2.467 179.354 176.870 0.027 0.000 1.076 85 L CA 1.127 55.991 54.840 0.039 0.000 0.749 85 L CB -0.827 41.269 42.059 0.061 0.000 0.893 85 L HN 0.366 nan 8.230 nan 0.000 0.432 86 A N -0.419 122.419 122.820 0.030 0.000 1.873 86 A HA -0.124 4.196 4.320 -0.000 0.000 0.215 86 A C 2.341 179.928 177.584 0.005 0.000 1.186 86 A CA 1.677 53.722 52.037 0.014 0.000 0.616 86 A CB -0.739 18.268 19.000 0.013 0.000 0.823 86 A HN 0.174 nan 8.150 nan 0.000 0.442 87 V N 0.808 120.726 119.914 0.007 0.000 2.270 87 V HA -0.206 3.914 4.120 -0.000 0.000 0.245 87 V C 2.534 178.629 176.094 0.003 0.000 1.043 87 V CA 1.983 64.283 62.300 0.001 0.000 1.014 87 V CB -0.772 31.052 31.823 0.001 0.000 0.645 87 V HN 0.531 nan 8.190 nan 0.000 0.447 88 R N 0.609 121.113 120.500 0.006 0.000 2.280 88 R HA 0.003 4.343 4.340 -0.000 0.000 0.207 88 R C 1.246 177.549 176.300 0.006 0.000 1.043 88 R CA 0.605 56.708 56.100 0.006 0.000 1.006 88 R CB -0.651 29.653 30.300 0.007 0.000 0.885 88 R HN 0.502 nan 8.270 nan 0.000 0.467 89 N N 1.161 119.864 118.700 0.006 0.000 2.280 89 N HA -0.033 4.707 4.740 -0.000 0.000 0.192 89 N C -0.695 174.816 175.510 0.002 0.000 1.109 89 N CA 0.298 53.350 53.050 0.004 0.000 0.855 89 N CB 0.382 38.872 38.487 0.005 0.000 0.974 89 N HN 0.194 nan 8.380 nan 0.000 0.482 90 D N 0.374 120.775 120.400 0.001 0.000 2.440 90 D HA 0.080 4.720 4.640 -0.000 0.000 0.239 90 D C 1.040 177.342 176.300 0.002 0.000 1.084 90 D CA -0.405 53.595 54.000 0.001 0.000 0.843 90 D CB 1.406 42.204 40.800 -0.004 0.000 1.097 90 D HN -0.039 nan 8.370 nan 0.000 0.531 91 E N 2.811 123.014 120.200 0.004 0.000 2.108 91 E HA -0.315 4.035 4.350 -0.000 0.000 0.203 91 E C 0.842 177.446 176.600 0.007 0.000 1.022 91 E CA 1.665 58.069 56.400 0.006 0.000 0.823 91 E CB 0.311 30.015 29.700 0.006 0.000 0.744 91 E HN 0.657 nan 8.360 nan 0.000 0.456 92 E N 0.183 120.388 120.200 0.008 0.000 2.046 92 E HA -0.150 4.200 4.350 -0.000 0.000 0.190 92 E C 2.473 179.077 176.600 0.007 0.000 0.982 92 E CA 0.854 57.261 56.400 0.011 0.000 0.800 92 E CB -0.156 29.555 29.700 0.019 0.000 0.756 92 E HN 0.354 nan 8.360 nan 0.000 0.449 93 L N 1.367 122.590 121.223 -0.000 0.000 2.046 93 L HA -0.201 4.139 4.340 -0.000 0.000 0.208 93 L C 2.460 179.329 176.870 -0.002 0.000 1.077 93 L CA 1.129 55.965 54.840 -0.007 0.000 0.747 93 L CB -0.471 41.578 42.059 -0.017 0.000 0.896 93 L HN 0.164 nan 8.230 nan 0.000 0.432 94 N N 0.457 119.157 118.700 0.001 0.000 2.149 94 N HA -0.252 4.488 4.740 -0.000 0.000 0.188 94 N C 1.792 177.305 175.510 0.004 0.000 1.019 94 N CA 1.502 54.554 53.050 0.003 0.000 0.857 94 N CB -0.000 38.489 38.487 0.003 0.000 0.997 94 N HN 0.156 nan 8.380 nan 0.000 0.426 95 K N -0.311 120.093 120.400 0.005 0.000 2.001 95 K HA -0.108 4.212 4.320 -0.000 0.000 0.208 95 K C 1.948 178.553 176.600 0.007 0.000 1.048 95 K CA 1.082 57.373 56.287 0.007 0.000 0.932 95 K CB -0.353 32.152 32.500 0.008 0.000 0.715 95 K HN 0.201 nan 8.250 nan 0.000 0.437 96 L N 1.187 122.414 121.223 0.007 0.000 2.081 96 L HA -0.120 4.220 4.340 -0.000 0.000 0.212 96 L C 1.134 178.008 176.870 0.006 0.000 1.080 96 L CA 1.727 56.571 54.840 0.007 0.000 0.754 96 L CB -0.062 42.001 42.059 0.006 0.000 0.893 96 L HN 0.188 nan 8.230 nan 0.000 0.433 97 L N -0.630 120.595 121.223 0.004 0.000 3.094 97 L HA 0.290 4.630 4.340 -0.000 0.000 0.254 97 L C 1.768 178.641 176.870 0.005 0.000 1.298 97 L CA 0.214 55.057 54.840 0.005 0.000 1.050 97 L CB -0.306 41.754 42.059 0.002 0.000 1.420 97 L HN 0.248 nan 8.230 nan 0.000 0.548 98 G N 0.137 108.941 108.800 0.006 0.000 2.443 98 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.219 98 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.219 98 G C 1.478 176.382 174.900 0.006 0.000 1.131 98 G CA 0.192 45.295 45.100 0.006 0.000 0.775 98 G HN 0.355 nan 8.290 nan 0.000 0.547 99 R N -0.541 119.964 120.500 0.007 0.000 2.507 99 R HA 0.317 4.657 4.340 -0.000 0.000 0.298 99 R C -0.694 175.610 176.300 0.007 0.000 0.999 99 R CA -0.224 55.881 56.100 0.007 0.000 1.082 99 R CB 1.146 31.451 30.300 0.008 0.000 1.246 99 R HN 0.141 nan 8.270 nan 0.000 0.553 100 V N 0.901 120.819 119.914 0.007 0.000 2.435 100 V HA 0.275 4.395 4.120 -0.000 0.000 0.290 100 V C 0.201 176.298 176.094 0.006 0.000 1.030 100 V CA -0.450 61.854 62.300 0.007 0.000 0.881 100 V CB 1.970 33.798 31.823 0.008 0.000 0.983 100 V HN 0.067 nan 8.190 nan 0.000 0.445 101 T N 6.115 120.672 114.554 0.005 0.000 2.794 101 T HA 0.598 4.948 4.350 -0.000 0.000 0.280 101 T C -0.195 174.507 174.700 0.003 0.000 0.987 101 T CA -0.120 61.982 62.100 0.003 0.000 0.993 101 T CB 0.858 69.728 68.868 0.003 0.000 0.939 101 T HN 0.376 nan 8.240 nan 0.000 0.449 102 I N 3.028 123.599 120.570 0.001 0.000 2.304 102 I HA 0.423 4.593 4.170 -0.000 0.000 0.291 102 I C 0.857 176.972 176.117 -0.005 0.000 1.018 102 I CA -0.856 60.443 61.300 -0.001 0.000 1.260 102 I CB 1.023 39.023 38.000 -0.001 0.000 1.390 102 I HN 0.663 nan 8.210 nan 0.000 0.475 103 A N 6.020 128.836 122.820 -0.005 0.000 2.511 103 A HA 0.112 4.432 4.320 -0.000 0.000 0.242 103 A C 0.852 178.427 177.584 -0.015 0.000 1.069 103 A CA 0.046 52.078 52.037 -0.008 0.000 0.763 103 A CB 0.190 19.186 19.000 -0.007 0.000 1.001 103 A HN 0.833 nan 8.150 nan 0.000 0.498 104 Q N 0.078 119.869 119.800 -0.016 0.000 2.481 104 Q HA -0.211 4.129 4.340 -0.000 0.000 0.272 104 Q C 1.033 177.015 176.000 -0.030 0.000 1.157 104 Q CA 1.279 57.068 55.803 -0.024 0.000 0.935 104 Q CB -1.990 26.730 28.738 -0.030 0.000 1.338 104 Q HN 1.226 nan 8.270 nan 0.000 0.494 105 G N -0.884 107.903 108.800 -0.021 0.000 2.595 105 G HA2 0.357 4.317 3.960 -0.000 0.000 0.213 105 G HA3 0.357 4.317 3.960 -0.000 0.000 0.213 105 G C 0.868 175.759 174.900 -0.014 0.000 1.141 105 G CA 1.015 46.103 45.100 -0.020 0.000 0.806 105 G HN 0.918 nan 8.290 nan 0.000 0.530 106 G N -0.931 107.863 108.800 -0.010 0.000 2.645 106 G HA2 0.116 4.076 3.960 -0.000 0.000 0.239 106 G HA3 0.116 4.076 3.960 -0.000 0.000 0.239 106 G C 0.067 174.966 174.900 -0.001 0.000 1.331 106 G CA 0.589 45.685 45.100 -0.006 0.000 0.890 106 G HN 1.523 nan 8.290 nan 0.000 0.572 107 V N -2.642 117.274 119.914 0.002 0.000 3.155 107 V HA 0.858 4.978 4.120 -0.000 0.000 0.313 107 V C 0.730 176.828 176.094 0.007 0.000 1.162 107 V CA -1.319 60.984 62.300 0.004 0.000 1.048 107 V CB 1.704 33.529 31.823 0.003 0.000 1.092 107 V HN 1.066 nan 8.190 nan 0.000 0.447 108 L N 1.570 122.798 121.223 0.008 0.000 2.349 108 L HA 0.438 4.778 4.340 -0.000 0.000 0.275 108 L C -2.139 174.736 176.870 0.008 0.000 1.115 108 L CA -1.378 53.467 54.840 0.009 0.000 0.820 108 L CB 0.896 42.961 42.059 0.009 0.000 1.135 108 L HN 0.533 nan 8.230 nan 0.000 0.445 109 P HA 0.107 nan 4.420 nan 0.000 0.265 109 P C -1.059 176.244 177.300 0.006 0.000 1.222 109 P CA 0.241 63.346 63.100 0.007 0.000 0.767 109 P CB 0.308 32.013 31.700 0.008 0.000 0.801 110 N N 3.248 121.951 118.700 0.005 0.000 2.648 110 N HA 0.309 5.049 4.740 -0.000 0.000 0.272 110 N C -1.778 173.734 175.510 0.003 0.000 1.118 110 N CA -0.359 52.694 53.050 0.004 0.000 0.973 110 N CB 0.796 39.285 38.487 0.004 0.000 1.565 110 N HN 0.094 nan 8.380 nan 0.000 0.542 111 I N 1.953 122.525 120.570 0.003 0.000 2.433 111 I HA 0.343 4.513 4.170 -0.000 0.000 0.292 111 I C 0.040 176.159 176.117 0.002 0.000 1.001 111 I CA -1.022 60.280 61.300 0.003 0.000 1.119 111 I CB 1.820 39.822 38.000 0.003 0.000 1.289 111 I HN 0.305 nan 8.210 nan 0.000 0.438 112 Q N 3.707 123.508 119.800 0.002 0.000 2.263 112 Q HA -0.005 4.335 4.340 -0.000 0.000 0.289 112 Q C 1.442 177.443 176.000 0.002 0.000 1.061 112 Q CA 0.256 56.060 55.803 0.002 0.000 0.927 112 Q CB 0.937 29.677 28.738 0.002 0.000 1.154 112 Q HN 0.951 nan 8.270 nan 0.000 0.378 113 S N 2.054 117.755 115.700 0.002 0.000 2.380 113 S HA -0.229 4.241 4.470 -0.000 0.000 0.229 113 S C 1.728 176.329 174.600 0.002 0.000 1.050 113 S CA 1.668 59.869 58.200 0.002 0.000 1.100 113 S CB -0.752 62.449 63.200 0.002 0.000 0.984 113 S HN 0.518 nan 8.310 nan 0.000 0.434 114 V N 1.412 121.327 119.914 0.001 0.000 3.099 114 V HA -0.022 4.098 4.120 -0.000 0.000 0.269 114 V C 1.773 177.868 176.094 0.001 0.000 1.150 114 V CA 1.646 63.946 62.300 0.001 0.000 1.165 114 V CB -0.731 31.092 31.823 0.001 0.000 0.756 114 V HN 0.610 nan 8.190 nan 0.000 0.527 115 L N -1.105 120.119 121.223 0.001 0.000 2.554 115 L HA 0.264 4.604 4.340 -0.000 0.000 0.225 115 L C 0.948 177.819 176.870 0.001 0.000 1.104 115 L CA -0.129 54.712 54.840 0.001 0.000 0.866 115 L CB 0.023 42.083 42.059 0.002 0.000 1.047 115 L HN 0.202 nan 8.230 nan 0.000 0.468 116 L N 1.193 122.417 121.223 0.001 0.000 2.472 116 L HA 0.172 4.512 4.340 -0.000 0.000 0.260 116 L C -1.422 175.449 176.870 0.001 0.000 1.209 116 L CA -1.653 53.188 54.840 0.001 0.000 0.817 116 L CB -0.093 41.967 42.059 0.002 0.000 1.106 116 L HN -0.048 nan 8.230 nan 0.000 0.479 117 P HA -0.016 nan 4.420 nan 0.000 0.267 117 P C -0.273 177.028 177.300 0.001 0.000 1.201 117 P CA -0.051 63.050 63.100 0.001 0.000 0.775 117 P CB 0.610 32.311 31.700 0.001 0.000 0.854 118 K N 1.077 121.478 120.400 0.001 0.000 2.103 118 K HA -0.126 4.194 4.320 -0.000 0.000 0.207 118 K C 0.700 177.301 176.600 0.001 0.000 1.048 118 K CA 0.930 57.218 56.287 0.001 0.000 0.930 118 K CB -0.227 32.273 32.500 0.001 0.000 0.716 118 K HN 0.474 nan 8.250 nan 0.000 0.444 119 K N 0.000 120.401 120.400 0.001 0.000 2.780 119 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 119 K CA 0.000 56.288 56.287 0.001 0.000 0.838 119 K CB 0.000 32.501 32.500 0.001 0.000 1.064 119 K HN 0.000 nan 8.250 nan 0.000 0.543