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 1xqu_1_B DATA FIRST_RESID 4 DATA SEQUENCE LENCVFCKII KRELPSTIYY EDERVIAIKD INPAAPVHVL IIPKEHIANV DATA SEQUENCE KEINESNAQI LIDIHKAANK VAEDLGIAEK GYRLITNCGV AAGQTVFHLH DATA SEQUENCE YHLLGGVDXG PKIL 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 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.784 176.870 -0.144 0.000 1.165 4 L CA 0.000 54.642 54.840 -0.330 0.000 0.813 4 L CB 0.000 41.652 42.059 -0.678 0.000 0.961 5 E N 1.169 121.314 120.200 -0.091 0.000 2.427 5 E HA 0.046 4.396 4.350 0.000 0.000 0.196 5 E C 0.745 177.327 176.600 -0.029 0.000 1.028 5 E CA 1.383 57.756 56.400 -0.044 0.000 0.864 5 E CB -0.302 29.378 29.700 -0.032 0.000 0.813 5 E HN 0.617 nan 8.360 nan 0.000 0.514 6 N N -1.047 117.633 118.700 -0.034 0.000 2.273 6 N HA 0.031 4.771 4.740 0.000 0.000 0.192 6 N C 0.152 175.665 175.510 0.005 0.000 1.132 6 N CA -0.024 53.021 53.050 -0.008 0.000 0.887 6 N CB 0.366 38.856 38.487 0.005 0.000 1.048 6 N HN 0.414 nan 8.380 nan 0.000 0.490 7 C N 2.375 121.690 119.300 0.026 0.000 2.519 7 C HA -0.004 4.457 4.460 0.000 0.000 0.402 7 C C 2.343 177.333 174.990 0.001 0.000 1.475 7 C CA -0.221 58.851 59.018 0.089 0.000 1.504 7 C CB -0.979 26.924 27.740 0.270 0.000 2.454 7 C HN 0.141 nan 8.230 nan 0.000 0.615 8 V N 7.151 126.993 119.914 -0.120 0.000 2.515 8 V HA -0.129 3.991 4.120 0.000 0.000 0.250 8 V C 1.854 177.961 176.094 0.022 0.000 1.058 8 V CA 1.877 64.115 62.300 -0.103 0.000 1.064 8 V CB -0.765 30.939 31.823 -0.200 0.000 0.675 8 V HN 0.863 nan 8.190 nan 0.000 0.461 9 F N -0.548 119.341 119.950 -0.102 0.000 2.206 9 F HA -0.065 4.462 4.527 0.000 0.000 0.298 9 F C 2.565 178.293 175.800 -0.120 0.000 1.090 9 F CA 0.454 58.332 58.000 -0.203 0.000 1.323 9 F CB -1.690 37.016 39.000 -0.491 0.000 1.028 9 F HN 0.166 nan 8.300 nan 0.000 0.492 10 C N 0.464 119.876 119.300 0.187 0.000 2.413 10 C HA -0.189 4.271 4.460 0.000 0.000 0.276 10 C C 2.727 177.770 174.990 0.088 0.000 1.248 10 C CA 0.843 59.962 59.018 0.168 0.000 1.742 10 C CB -1.005 26.848 27.740 0.187 0.000 2.017 10 C HN 0.418 nan 8.230 nan 0.000 0.481 11 K N 0.538 120.976 120.400 0.064 0.000 2.063 11 K HA -0.130 4.190 4.320 0.000 0.000 0.208 11 K C 1.719 178.337 176.600 0.029 0.000 1.048 11 K CA 1.436 57.744 56.287 0.035 0.000 0.928 11 K CB -0.272 32.240 32.500 0.020 0.000 0.713 11 K HN 0.510 nan 8.250 nan 0.000 0.442 12 I N 0.773 121.368 120.570 0.042 0.000 2.226 12 I HA -0.277 3.893 4.170 0.000 0.000 0.245 12 I C 2.139 178.256 176.117 -0.000 0.000 1.100 12 I CA 1.236 62.546 61.300 0.017 0.000 1.374 12 I CB -0.174 37.840 38.000 0.023 0.000 1.057 12 I HN 0.121 nan 8.210 nan 0.000 0.413 13 I N 0.448 121.026 120.570 0.014 0.000 2.315 13 I HA -0.247 3.924 4.170 0.000 0.000 0.248 13 I C 1.995 178.119 176.117 0.012 0.000 1.117 13 I CA 1.361 62.667 61.300 0.009 0.000 1.404 13 I CB -0.274 37.749 38.000 0.038 0.000 1.071 13 I HN 0.093 nan 8.210 nan 0.000 0.419 14 K N 0.885 121.298 120.400 0.021 0.000 2.525 14 K HA 0.029 4.349 4.320 0.000 0.000 0.192 14 K C -0.060 176.542 176.600 0.002 0.000 1.029 14 K CA 0.054 56.349 56.287 0.013 0.000 1.029 14 K CB 0.227 32.739 32.500 0.019 0.000 0.814 14 K HN 0.099 nan 8.250 nan 0.000 0.503 15 R N -0.022 120.476 120.500 -0.004 0.000 3.651 15 R HA -0.182 4.158 4.340 0.000 0.000 0.292 15 R C -0.260 176.034 176.300 -0.009 0.000 1.161 15 R CA 0.886 56.979 56.100 -0.012 0.000 0.787 15 R CB -2.885 27.405 30.300 -0.016 0.000 1.249 15 R HN 0.519 nan 8.270 nan 0.000 0.476 16 E N -0.089 120.110 120.200 -0.003 0.000 2.474 16 E HA 0.223 4.573 4.350 0.000 0.000 0.194 16 E C 0.467 177.064 176.600 -0.005 0.000 1.041 16 E CA 0.329 56.727 56.400 -0.003 0.000 0.874 16 E CB 0.376 30.076 29.700 0.001 0.000 0.914 16 E HN 0.228 nan 8.360 nan 0.000 0.498 17 L N 1.250 122.469 121.223 -0.005 0.000 2.393 17 L HA 0.429 4.769 4.340 0.000 0.000 0.260 17 L C -2.419 174.441 176.870 -0.017 0.000 1.002 17 L CA -2.421 52.414 54.840 -0.008 0.000 0.818 17 L CB 2.217 44.276 42.059 0.000 0.000 1.369 17 L HN -0.144 nan 8.230 nan 0.000 0.412 18 P HA 0.354 nan 4.420 nan 0.000 0.274 18 P C -1.159 176.114 177.300 -0.044 0.000 1.256 18 P CA -0.295 62.785 63.100 -0.034 0.000 0.795 18 P CB 1.453 33.134 31.700 -0.031 0.000 1.038 19 S N -1.631 114.029 115.700 -0.066 0.000 2.615 19 S HA 0.513 4.983 4.470 0.000 0.000 0.268 19 S C -1.175 173.344 174.600 -0.134 0.000 1.146 19 S CA -0.771 57.373 58.200 -0.094 0.000 0.818 19 S CB 0.831 63.972 63.200 -0.099 0.000 1.111 19 S HN 0.344 nan 8.310 nan 0.000 0.465 20 T N 1.659 116.097 114.554 -0.194 0.000 2.791 20 T HA 0.573 4.924 4.350 0.000 0.000 0.288 20 T C -0.546 173.878 174.700 -0.460 0.000 0.999 20 T CA -0.345 61.563 62.100 -0.320 0.000 0.952 20 T CB 0.257 68.926 68.868 -0.331 0.000 0.938 20 T HN 0.568 nan 8.240 nan 0.000 0.444 21 I N 3.603 123.928 120.570 -0.408 0.000 2.330 21 I HA 0.289 4.460 4.170 0.000 0.000 0.289 21 I C -0.066 175.866 176.117 -0.309 0.000 1.001 21 I CA -0.710 60.410 61.300 -0.300 0.000 1.193 21 I CB 1.270 39.170 38.000 -0.167 0.000 1.345 21 I HN 0.699 nan 8.210 nan 0.000 0.461 22 Y N 5.329 125.628 120.300 -0.003 0.000 2.509 22 Y HA 0.177 4.728 4.550 0.001 0.000 0.270 22 Y C 0.086 176.042 175.900 0.093 0.000 1.103 22 Y CA -0.202 57.913 58.100 0.025 0.000 1.278 22 Y CB 0.256 38.726 38.460 0.017 0.000 1.087 22 Y HN 0.507 nan 8.280 nan 0.000 0.542 23 Y N 0.031 120.376 120.300 0.075 0.000 2.521 23 Y HA 0.514 5.064 4.550 0.000 0.000 0.332 23 Y C -1.439 174.458 175.900 -0.005 0.000 1.121 23 Y CA -1.517 56.599 58.100 0.026 0.000 1.037 23 Y CB 1.593 40.065 38.460 0.019 0.000 1.330 23 Y HN -0.048 nan 8.280 nan 0.000 0.452 24 E N 3.950 123.704 120.200 -0.743 0.000 2.363 24 E HA 0.408 4.758 4.350 0.000 0.000 0.281 24 E C -2.074 174.126 176.600 -0.667 0.000 0.953 24 E CA -0.598 55.503 56.400 -0.499 0.000 0.778 24 E CB 1.995 31.554 29.700 -0.235 0.000 1.220 24 E HN 0.756 nan 8.360 nan 0.000 0.431 25 D N 1.320 121.523 120.400 -0.328 0.000 2.895 25 D HA 0.072 4.712 4.640 0.000 0.000 0.320 25 D C 0.635 176.904 176.300 -0.052 0.000 1.249 25 D CA -0.498 53.399 54.000 -0.172 0.000 0.997 25 D CB -0.016 40.734 40.800 -0.083 0.000 1.430 25 D HN 0.366 nan 8.370 nan 0.000 0.558 26 E N -0.304 119.889 120.200 -0.012 0.000 2.418 26 E HA -0.068 4.282 4.350 0.000 0.000 0.197 26 E C 1.014 177.637 176.600 0.039 0.000 1.026 26 E CA 0.693 57.099 56.400 0.011 0.000 0.862 26 E CB 0.026 29.733 29.700 0.012 0.000 0.799 26 E HN 0.295 nan 8.360 nan 0.000 0.518 27 R N 0.292 120.828 120.500 0.060 0.000 2.142 27 R HA 0.302 4.642 4.340 0.000 0.000 0.204 27 R C 0.754 177.112 176.300 0.097 0.000 1.059 27 R CA 0.352 56.499 56.100 0.079 0.000 1.055 27 R CB 0.334 30.684 30.300 0.084 0.000 0.976 27 R HN 0.126 nan 8.270 nan 0.000 0.483 28 V N 0.725 120.711 119.914 0.120 0.000 3.007 28 V HA 0.564 4.684 4.120 0.000 0.000 0.311 28 V C -1.469 174.703 176.094 0.131 0.000 1.120 28 V CA -1.060 61.319 62.300 0.132 0.000 0.980 28 V CB 2.793 34.700 31.823 0.140 0.000 1.033 28 V HN 0.099 nan 8.190 nan 0.000 0.429 29 I N 4.042 124.662 120.570 0.083 0.000 2.582 29 I HA 0.865 5.035 4.170 0.000 0.000 0.292 29 I C -0.419 175.716 176.117 0.031 0.000 1.066 29 I CA -0.560 60.766 61.300 0.043 0.000 1.053 29 I CB 1.962 39.942 38.000 -0.034 0.000 1.241 29 I HN 0.825 nan 8.210 nan 0.000 0.421 30 A N 8.553 131.422 122.820 0.080 0.000 2.291 30 A HA 0.746 5.067 4.320 0.000 0.000 0.311 30 A C -0.765 176.855 177.584 0.060 0.000 1.224 30 A CA -0.533 51.553 52.037 0.081 0.000 0.821 30 A CB 0.521 19.622 19.000 0.169 0.000 1.172 30 A HN 0.712 nan 8.150 nan 0.000 0.494 31 I N -0.936 119.627 120.570 -0.012 0.000 2.957 31 I HA 0.603 4.773 4.170 0.000 0.000 0.310 31 I C -0.136 176.001 176.117 0.033 0.000 1.063 31 I CA -1.134 60.125 61.300 -0.069 0.000 1.033 31 I CB 1.836 39.737 38.000 -0.165 0.000 1.230 31 I HN 0.488 nan 8.210 nan 0.000 0.447 32 K N 2.614 123.011 120.400 -0.006 0.000 2.368 32 K HA 0.028 4.348 4.320 0.000 0.000 0.282 32 K C -0.260 176.315 176.600 -0.042 0.000 1.035 32 K CA -0.196 56.147 56.287 0.093 0.000 0.973 32 K CB 0.434 32.971 32.500 0.062 0.000 0.957 32 K HN 0.707 nan 8.250 nan 0.000 0.474 33 D N 4.316 124.647 120.400 -0.115 0.000 2.424 33 D HA -0.058 4.583 4.640 0.000 0.000 0.244 33 D C 1.115 177.337 176.300 -0.130 0.000 1.134 33 D CA 0.142 53.995 54.000 -0.245 0.000 0.881 33 D CB 0.832 41.182 40.800 -0.749 0.000 1.191 33 D HN 0.604 nan 8.370 nan 0.000 0.445 34 I N 3.246 123.767 120.570 -0.081 0.000 2.614 34 I HA -0.213 3.957 4.170 0.000 0.000 0.258 34 I C 0.417 176.520 176.117 -0.023 0.000 1.189 34 I CA 0.777 62.055 61.300 -0.037 0.000 1.462 34 I CB 0.138 38.128 38.000 -0.018 0.000 1.092 34 I HN 0.211 nan 8.210 nan 0.000 0.442 35 N N 1.353 120.032 118.700 -0.034 0.000 2.752 35 N HA 0.273 5.014 4.740 0.000 0.000 0.260 35 N C -2.727 172.812 175.510 0.047 0.000 1.562 35 N CA -2.105 50.952 53.050 0.011 0.000 0.788 35 N CB 0.739 39.242 38.487 0.026 0.000 1.192 35 N HN -0.079 nan 8.380 nan 0.000 0.503 36 P HA 0.115 nan 4.420 nan 0.000 0.267 36 P C 0.267 177.728 177.300 0.268 0.000 1.209 36 P CA -0.076 63.152 63.100 0.212 0.000 0.763 36 P CB 1.240 33.029 31.700 0.148 0.000 0.816 37 A N 2.807 125.886 122.820 0.432 0.000 2.208 37 A HA 0.433 4.753 4.320 0.000 0.000 0.209 37 A C 0.946 178.560 177.584 0.050 0.000 1.161 37 A CA 1.049 53.167 52.037 0.135 0.000 0.782 37 A CB -0.219 18.781 19.000 -0.000 0.000 0.816 37 A HN 0.716 nan 8.150 nan 0.000 0.477 38 A N -1.668 121.201 122.820 0.082 0.000 2.609 38 A HA 0.641 4.961 4.320 0.000 0.000 0.291 38 A C -2.425 175.203 177.584 0.072 0.000 1.096 38 A CA -0.984 51.079 52.037 0.042 0.000 0.684 38 A CB 0.066 19.062 19.000 -0.006 0.000 1.282 38 A HN -0.073 nan 8.150 nan 0.000 0.412 39 P HA -0.032 nan 4.420 nan 0.000 0.216 39 P C 0.135 177.463 177.300 0.046 0.000 1.150 39 P CA 1.151 64.277 63.100 0.043 0.000 0.837 39 P CB 0.128 31.843 31.700 0.025 0.000 0.786 40 V N -0.105 119.832 119.914 0.038 0.000 2.357 40 V HA 0.255 4.375 4.120 0.000 0.000 0.284 40 V C -0.464 175.696 176.094 0.109 0.000 1.018 40 V CA -0.500 61.818 62.300 0.030 0.000 0.841 40 V CB 0.793 32.592 31.823 -0.039 0.000 0.991 40 V HN 0.147 nan 8.190 nan 0.000 0.437 41 H N 3.858 122.942 119.070 0.023 0.000 3.078 41 H HA 0.684 5.240 4.556 0.000 0.000 0.319 41 H C -1.694 173.681 175.328 0.078 0.000 0.995 41 H CA -0.513 55.573 56.048 0.063 0.000 1.417 41 H CB 1.693 31.505 29.762 0.083 0.000 1.598 41 H HN 0.476 nan 8.280 nan 0.000 0.515 42 V N 6.548 126.653 119.914 0.318 0.000 2.680 42 V HA 0.288 4.409 4.120 0.000 0.000 0.309 42 V C -0.187 175.997 176.094 0.151 0.000 1.052 42 V CA -0.789 61.612 62.300 0.168 0.000 0.908 42 V CB 2.029 33.892 31.823 0.066 0.000 1.001 42 V HN 0.622 nan 8.190 nan 0.000 0.431 43 L N 5.308 126.539 121.223 0.014 0.000 2.272 43 L HA 0.533 4.873 4.340 0.000 0.000 0.289 43 L C -0.677 176.135 176.870 -0.097 0.000 1.032 43 L CA -0.487 54.298 54.840 -0.092 0.000 0.810 43 L CB 1.294 43.176 42.059 -0.295 0.000 1.205 43 L HN 0.397 nan 8.230 nan 0.000 0.422 44 I N 5.481 126.031 120.570 -0.034 0.000 2.307 44 I HA 0.387 4.557 4.170 0.000 0.000 0.289 44 I C -0.084 176.034 176.117 0.003 0.000 1.021 44 I CA -0.219 61.066 61.300 -0.025 0.000 1.224 44 I CB 0.875 38.848 38.000 -0.046 0.000 1.376 44 I HN 0.473 nan 8.210 nan 0.000 0.470 45 I N 8.336 128.875 120.570 -0.051 0.000 2.418 45 I HA 0.343 4.513 4.170 0.000 0.000 0.287 45 I C -2.325 173.838 176.117 0.077 0.000 1.008 45 I CA -1.959 59.317 61.300 -0.039 0.000 1.104 45 I CB 2.481 40.272 38.000 -0.349 0.000 1.264 45 I HN 0.279 nan 8.210 nan 0.000 0.438 46 P HA 0.123 nan 4.420 nan 0.000 0.276 46 P C -0.073 177.410 177.300 0.305 0.000 1.235 46 P CA -0.313 62.911 63.100 0.206 0.000 0.772 46 P CB 1.108 32.921 31.700 0.187 0.000 0.871 47 K N 1.369 121.886 120.400 0.196 0.000 2.211 47 K HA -0.135 4.185 4.320 0.000 0.000 0.204 47 K C 0.986 177.732 176.600 0.243 0.000 1.047 47 K CA 1.027 57.435 56.287 0.202 0.000 0.935 47 K CB 0.119 32.688 32.500 0.115 0.000 0.728 47 K HN 0.581 nan 8.250 nan 0.000 0.452 48 E N 1.307 121.608 120.200 0.167 0.000 2.360 48 E HA -0.070 4.280 4.350 0.000 0.000 0.269 48 E C -0.835 175.747 176.600 -0.031 0.000 1.022 48 E CA -0.127 56.333 56.400 0.100 0.000 0.887 48 E CB 0.488 30.224 29.700 0.060 0.000 0.990 48 E HN 0.095 nan 8.360 nan 0.000 0.426 49 H N 5.162 124.128 119.070 -0.173 0.000 3.118 49 H HA 0.237 4.793 4.556 0.000 0.000 0.266 49 H C -0.649 174.506 175.328 -0.288 0.000 1.465 49 H CA -0.217 55.547 56.048 -0.474 0.000 1.460 49 H CB -0.415 29.253 29.762 -0.157 0.000 1.661 49 H HN 0.349 nan 8.280 nan 0.000 0.516 50 I N 4.098 124.384 120.570 -0.472 0.000 2.353 50 I HA 0.205 4.375 4.170 0.000 0.000 0.293 50 I C 1.324 177.250 176.117 -0.318 0.000 0.992 50 I CA -0.400 60.750 61.300 -0.250 0.000 1.268 50 I CB 1.829 39.777 38.000 -0.088 0.000 1.387 50 I HN 0.667 nan 8.210 nan 0.000 0.478 51 A N 5.329 128.039 122.820 -0.183 0.000 1.902 51 A HA -0.105 4.215 4.320 0.000 0.000 0.217 51 A C 0.614 178.222 177.584 0.040 0.000 1.181 51 A CA 1.969 53.957 52.037 -0.081 0.000 0.623 51 A CB -0.604 18.408 19.000 0.019 0.000 0.818 51 A HN 0.953 nan 8.150 nan 0.000 0.443 52 N N -4.565 114.155 118.700 0.034 0.000 3.413 52 N HA 0.169 4.909 4.740 0.000 0.000 0.273 52 N C 0.143 175.677 175.510 0.039 0.000 1.458 52 N CA 0.104 53.184 53.050 0.050 0.000 0.860 52 N CB 0.512 39.044 38.487 0.074 0.000 1.556 52 N HN 0.377 nan 8.380 nan 0.000 0.475 53 V N -2.993 116.936 119.914 0.025 0.000 2.759 53 V HA -0.007 4.113 4.120 0.000 0.000 0.256 53 V C 1.852 177.972 176.094 0.043 0.000 1.080 53 V CA 1.850 64.178 62.300 0.046 0.000 1.101 53 V CB -0.802 31.042 31.823 0.036 0.000 0.698 53 V HN 0.768 nan 8.190 nan 0.000 0.477 54 K N 0.102 120.522 120.400 0.033 0.000 2.283 54 K HA -0.090 4.230 4.320 0.000 0.000 0.202 54 K C 1.717 178.334 176.600 0.029 0.000 1.048 54 K CA 1.207 57.512 56.287 0.030 0.000 0.948 54 K CB 0.069 32.586 32.500 0.028 0.000 0.742 54 K HN 0.511 nan 8.250 nan 0.000 0.458 55 E N 0.504 120.722 120.200 0.030 0.000 2.474 55 E HA 0.038 4.388 4.350 0.000 0.000 0.195 55 E C 0.104 176.720 176.600 0.028 0.000 1.039 55 E CA 0.019 56.434 56.400 0.024 0.000 0.881 55 E CB 0.324 30.034 29.700 0.016 0.000 0.970 55 E HN 0.211 nan 8.360 nan 0.000 0.486 56 I N 3.460 124.053 120.570 0.039 0.000 2.496 56 I HA 0.007 4.177 4.170 0.000 0.000 0.285 56 I C 0.493 176.631 176.117 0.035 0.000 1.080 56 I CA 0.038 61.364 61.300 0.044 0.000 1.404 56 I CB 0.040 38.078 38.000 0.064 0.000 1.403 56 I HN 0.025 nan 8.210 nan 0.000 0.539 57 N N 3.271 121.990 118.700 0.031 0.000 3.157 57 N HA 0.364 5.104 4.740 0.000 0.000 0.291 57 N C 0.507 176.031 175.510 0.023 0.000 1.515 57 N CA -0.178 52.886 53.050 0.024 0.000 0.807 57 N CB 0.218 38.717 38.487 0.020 0.000 1.672 57 N HN 0.357 nan 8.380 nan 0.000 0.592 58 E N -0.141 120.070 120.200 0.018 0.000 2.130 58 E HA -0.217 4.133 4.350 0.000 0.000 0.196 58 E C 1.598 178.208 176.600 0.017 0.000 0.998 58 E CA 2.421 58.830 56.400 0.016 0.000 0.806 58 E CB -1.384 28.323 29.700 0.013 0.000 0.738 58 E HN 0.686 nan 8.360 nan 0.000 0.459 59 S N 2.091 117.801 115.700 0.018 0.000 2.344 59 S HA -0.232 4.238 4.470 0.000 0.000 0.217 59 S C 1.950 176.564 174.600 0.022 0.000 1.033 59 S CA 1.526 59.737 58.200 0.019 0.000 1.017 59 S CB -0.560 62.651 63.200 0.018 0.000 0.941 59 S HN 0.754 nan 8.310 nan 0.000 0.430 60 N N 2.919 121.635 118.700 0.026 0.000 2.494 60 N HA 0.216 4.956 4.740 0.000 0.000 0.182 60 N C 1.476 177.008 175.510 0.037 0.000 1.076 60 N CA 0.956 54.025 53.050 0.031 0.000 0.908 60 N CB -0.756 37.751 38.487 0.032 0.000 0.967 60 N HN 0.545 nan 8.380 nan 0.000 0.449 61 A N 0.116 122.956 122.820 0.034 0.000 2.084 61 A HA -0.199 4.121 4.320 0.000 0.000 0.221 61 A C 2.453 180.057 177.584 0.034 0.000 1.161 61 A CA 2.369 54.428 52.037 0.037 0.000 0.653 61 A CB -1.378 nan 19.000 nan 0.000 0.802 61 A HN 0.566 nan 8.150 nan 0.000 0.457 62 Q N -0.615 119.202 119.800 0.028 0.000 2.234 62 Q HA -0.138 4.202 4.340 0.000 0.000 0.206 62 Q C 2.019 178.038 176.000 0.032 0.000 0.980 62 Q CA 1.843 57.661 55.803 0.024 0.000 0.869 62 Q CB -1.044 27.708 28.738 0.022 0.000 0.912 62 Q HN 0.797 nan 8.270 nan 0.000 0.436 63 I N 0.015 120.610 120.570 0.043 0.000 2.454 63 I HA -0.165 4.005 4.170 0.000 0.000 0.254 63 I C 2.180 178.328 176.117 0.052 0.000 1.156 63 I CA 0.834 62.165 61.300 0.052 0.000 1.433 63 I CB -0.105 37.934 38.000 0.065 0.000 1.082 63 I HN 0.470 nan 8.210 nan 0.000 0.432 64 L N -0.414 120.847 121.223 0.063 0.000 2.127 64 L HA -0.240 4.101 4.340 0.000 0.000 0.211 64 L C 2.430 179.356 176.870 0.095 0.000 1.089 64 L CA 1.392 56.284 54.840 0.086 0.000 0.757 64 L CB -0.577 41.532 42.059 0.083 0.000 0.899 64 L HN 0.249 nan 8.230 nan 0.000 0.434 65 I N -0.559 120.031 120.570 0.034 0.000 2.286 65 I HA -0.233 3.937 4.170 0.000 0.000 0.245 65 I C 2.097 178.221 176.117 0.012 0.000 1.104 65 I CA 0.954 62.261 61.300 0.011 0.000 1.397 65 I CB -0.378 37.619 38.000 -0.005 0.000 1.072 65 I HN 0.267 nan 8.210 nan 0.000 0.417 66 D N 1.313 121.719 120.400 0.009 0.000 2.084 66 D HA -0.162 4.478 4.640 0.000 0.000 0.194 66 D C 2.269 178.538 176.300 -0.052 0.000 0.990 66 D CA 1.408 55.404 54.000 -0.005 0.000 0.826 66 D CB -0.283 40.535 40.800 0.031 0.000 0.971 66 D HN 0.311 nan 8.370 nan 0.000 0.453 67 I N 0.709 121.244 120.570 -0.060 0.000 2.087 67 I HA -0.333 3.837 4.170 0.000 0.000 0.240 67 I C 2.365 178.322 176.117 -0.267 0.000 1.054 67 I CA 1.551 62.742 61.300 -0.181 0.000 1.311 67 I CB -0.335 37.490 38.000 -0.292 0.000 1.024 67 I HN 0.055 nan 8.210 nan 0.000 0.402 68 H N -0.041 118.884 119.070 -0.242 0.000 2.423 68 H HA -0.157 4.399 4.556 -0.000 0.000 0.297 68 H C 2.167 177.408 175.328 -0.146 0.000 1.075 68 H CA 1.454 57.384 56.048 -0.197 0.000 1.342 68 H CB -0.073 29.593 29.762 -0.160 0.000 1.395 68 H HN 0.234 nan 8.280 nan 0.000 0.530 69 K N 0.522 120.899 120.400 -0.037 0.000 2.025 69 K HA -0.104 4.216 4.320 0.000 0.000 0.207 69 K C 2.322 178.787 176.600 -0.225 0.000 1.049 69 K CA 1.053 57.278 56.287 -0.102 0.000 0.933 69 K CB -0.118 32.325 32.500 -0.096 0.000 0.714 69 K HN 0.251 nan 8.250 nan 0.000 0.438 70 A N 1.251 123.885 122.820 -0.310 0.000 1.877 70 A HA -0.129 4.192 4.320 0.000 0.000 0.216 70 A C 2.397 179.793 177.584 -0.314 0.000 1.186 70 A CA 2.007 53.757 52.037 -0.479 0.000 0.620 70 A CB -1.084 17.676 19.000 -0.400 0.000 0.822 70 A HN 0.507 nan 8.150 nan 0.000 0.443 71 A N 0.260 122.936 122.820 -0.240 0.000 1.892 71 A HA -0.279 4.041 4.320 0.000 0.000 0.218 71 A C 2.008 179.442 177.584 -0.250 0.000 1.188 71 A CA 2.059 53.964 52.037 -0.219 0.000 0.631 71 A CB -0.769 18.104 19.000 -0.211 0.000 0.822 71 A HN 0.580 nan 8.150 nan 0.000 0.447 72 N N -0.494 118.105 118.700 -0.168 0.000 2.120 72 N HA -0.154 4.586 4.740 0.000 0.000 0.188 72 N C 1.761 177.166 175.510 -0.175 0.000 1.024 72 N CA 1.676 54.648 53.050 -0.131 0.000 0.852 72 N CB -0.334 38.142 38.487 -0.019 0.000 1.003 72 N HN 0.686 nan 8.380 nan 0.000 0.424 73 K N 0.969 121.257 120.400 -0.187 0.000 2.026 73 K HA -0.047 4.273 4.320 0.000 0.000 0.208 73 K C 1.875 178.379 176.600 -0.159 0.000 1.048 73 K CA 0.881 57.068 56.287 -0.166 0.000 0.929 73 K CB 0.021 32.389 32.500 -0.219 0.000 0.713 73 K HN -0.115 nan 8.250 nan 0.000 0.439 74 V N 1.204 121.002 119.914 -0.193 0.000 2.407 74 V HA -0.234 3.886 4.120 0.000 0.000 0.248 74 V C 2.380 178.320 176.094 -0.256 0.000 1.055 74 V CA 1.917 64.107 62.300 -0.182 0.000 1.049 74 V CB -0.675 31.055 31.823 -0.155 0.000 0.662 74 V HN 0.498 nan 8.190 nan 0.000 0.455 75 A N -0.576 122.033 122.820 -0.352 0.000 1.933 75 A HA -0.197 4.123 4.320 0.000 0.000 0.218 75 A C 2.237 179.676 177.584 -0.243 0.000 1.175 75 A CA 1.600 53.374 52.037 -0.439 0.000 0.628 75 A CB -0.363 18.062 19.000 -0.957 0.000 0.814 75 A HN 0.521 nan 8.150 nan 0.000 0.444 76 E N 0.406 120.501 120.200 -0.175 0.000 2.031 76 E HA -0.176 4.174 4.350 0.000 0.000 0.193 76 E C 1.578 178.129 176.600 -0.082 0.000 0.994 76 E CA 1.445 57.790 56.400 -0.091 0.000 0.800 76 E CB -0.439 29.224 29.700 -0.062 0.000 0.752 76 E HN 0.565 nan 8.360 nan 0.000 0.447 77 D N 0.607 120.953 120.400 -0.091 0.000 2.117 77 D HA -0.114 4.526 4.640 0.000 0.000 0.197 77 D C 1.873 178.119 176.300 -0.090 0.000 0.987 77 D CA 0.747 54.708 54.000 -0.065 0.000 0.829 77 D CB -0.150 40.626 40.800 -0.040 0.000 0.961 77 D HN 0.165 nan 8.370 nan 0.000 0.460 78 L N -0.371 120.760 121.223 -0.154 0.000 2.612 78 L HA 0.197 4.537 4.340 0.000 0.000 0.230 78 L C 1.197 177.999 176.870 -0.112 0.000 1.140 78 L CA 0.193 54.929 54.840 -0.173 0.000 0.896 78 L CB -0.229 41.650 42.059 -0.299 0.000 1.065 78 L HN 0.096 nan 8.230 nan 0.000 0.447 79 G N 1.662 110.412 108.800 -0.084 0.000 2.176 79 G HA2 -0.299 3.661 3.960 0.000 0.000 0.252 79 G HA3 -0.299 3.661 3.960 0.000 0.000 0.252 79 G C 0.694 175.576 174.900 -0.031 0.000 1.024 79 G CA 0.632 45.704 45.100 -0.046 0.000 0.755 79 G HN 0.627 nan 8.290 nan 0.000 0.507 80 I N -3.713 116.830 120.570 -0.044 0.000 4.082 80 I HA 0.670 4.840 4.170 0.000 0.000 0.337 80 I C 2.110 178.286 176.117 0.099 0.000 1.352 80 I CA 0.638 61.946 61.300 0.012 0.000 1.097 80 I CB -0.005 37.992 38.000 -0.006 0.000 1.048 80 I HN 0.115 nan 8.210 nan 0.000 0.393 81 A N 2.269 125.120 122.820 0.051 0.000 1.873 81 A HA -0.224 4.096 4.320 0.000 0.000 0.218 81 A C 2.391 180.064 177.584 0.149 0.000 1.193 81 A CA 2.969 55.088 52.037 0.136 0.000 0.629 81 A CB -1.113 nan 19.000 nan 0.000 0.826 81 A HN 0.572 nan 8.150 nan 0.000 0.447 82 E N -0.548 119.697 120.200 0.075 0.000 2.028 82 E HA -0.141 4.209 4.350 0.000 0.000 0.190 82 E C 2.159 178.785 176.600 0.044 0.000 0.984 82 E CA 1.794 58.224 56.400 0.049 0.000 0.800 82 E CB -0.753 28.964 29.700 0.027 0.000 0.758 82 E HN 0.509 nan 8.360 nan 0.000 0.448 83 K N -1.298 119.129 120.400 0.046 0.000 2.097 83 K HA 0.328 4.648 4.320 0.000 0.000 0.206 83 K C 1.175 177.795 176.600 0.033 0.000 1.049 83 K CA 0.711 57.018 56.287 0.033 0.000 0.933 83 K CB -0.347 32.171 32.500 0.030 0.000 0.717 83 K HN 1.371 nan 8.250 nan 0.000 0.442 84 G N -0.706 108.143 108.800 0.082 0.000 2.362 84 G HA2 0.244 4.205 3.960 0.000 0.000 0.656 84 G HA3 0.244 4.205 3.960 0.000 0.000 0.656 84 G C -1.158 173.834 174.900 0.153 0.000 1.376 84 G CA -0.534 44.590 45.100 0.039 0.000 0.971 84 G HN 0.591 nan 8.290 nan 0.000 0.636 85 Y N -2.093 118.199 120.300 -0.013 0.000 2.656 85 Y HA 0.879 5.429 4.550 -0.000 0.000 0.334 85 Y C -0.549 175.347 175.900 -0.007 0.000 1.179 85 Y CA -1.440 56.651 58.100 -0.015 0.000 1.050 85 Y CB 1.344 39.792 38.460 -0.019 0.000 1.308 85 Y HN 0.797 nan 8.280 nan 0.000 0.456 86 R N 2.058 122.640 120.500 0.138 0.000 2.514 86 R HA 0.758 5.098 4.340 0.000 0.000 0.301 86 R C -1.989 174.407 176.300 0.160 0.000 0.962 86 R CA -0.740 55.403 56.100 0.071 0.000 0.882 86 R CB 1.332 31.645 30.300 0.021 0.000 1.143 86 R HN 0.917 nan 8.270 nan 0.000 0.452 87 L N 5.911 127.225 121.223 0.152 0.000 2.322 87 L HA 0.556 4.897 4.340 0.000 0.000 0.281 87 L C -0.651 176.324 176.870 0.175 0.000 1.014 87 L CA -0.710 54.254 54.840 0.207 0.000 0.815 87 L CB 1.803 44.005 42.059 0.239 0.000 1.247 87 L HN 0.567 nan 8.230 nan 0.000 0.421 88 I N 2.048 122.719 120.570 0.169 0.000 2.533 88 I HA 0.408 4.578 4.170 0.000 0.000 0.290 88 I C -0.653 175.415 176.117 -0.082 0.000 1.056 88 I CA -0.339 60.993 61.300 0.053 0.000 1.057 88 I CB 2.434 40.438 38.000 0.008 0.000 1.240 88 I HN 0.478 nan 8.210 nan 0.000 0.423 89 T N 4.190 118.550 114.554 -0.323 0.000 2.863 89 T HA 0.455 4.805 4.350 0.000 0.000 0.285 89 T C -0.489 174.053 174.700 -0.264 0.000 1.009 89 T CA -0.846 60.944 62.100 -0.516 0.000 0.989 89 T CB 1.501 69.790 68.868 -0.966 0.000 1.004 89 T HN 0.382 nan 8.240 nan 0.000 0.455 90 N N 0.716 119.277 118.700 -0.232 0.000 2.370 90 N HA 0.567 5.307 4.740 0.000 0.000 0.303 90 N C -1.363 174.091 175.510 -0.094 0.000 1.103 90 N CA -0.435 52.543 53.050 -0.119 0.000 0.848 90 N CB 1.887 40.339 38.487 -0.059 0.000 1.235 90 N HN 0.627 nan 8.380 nan 0.000 0.496 91 C N 1.444 120.727 119.300 -0.029 0.000 2.522 91 C HA 0.748 5.208 4.460 0.000 0.000 0.344 91 C C 0.467 175.496 174.990 0.065 0.000 1.104 91 C CA 0.550 59.581 59.018 0.020 0.000 1.317 91 C CB -0.825 26.917 27.740 0.004 0.000 1.896 91 C HN 0.996 nan 8.230 nan 0.000 0.443 92 G N 3.751 112.638 108.800 0.144 0.000 2.757 92 G HA2 -0.058 3.902 3.960 0.000 0.000 0.638 92 G HA3 -0.058 3.902 3.960 0.000 0.000 0.638 92 G C 0.450 175.450 174.900 0.167 0.000 1.344 92 G CA -0.069 45.137 45.100 0.178 0.000 0.855 92 G HN 1.695 nan 8.290 nan 0.000 0.537 93 V N 0.697 120.706 119.914 0.158 0.000 2.515 93 V HA 0.158 4.278 4.120 0.000 0.000 0.250 93 V C 3.072 179.209 176.094 0.072 0.000 1.058 93 V CA 3.182 65.560 62.300 0.129 0.000 1.064 93 V CB -0.863 31.027 31.823 0.112 0.000 0.675 93 V HN 2.060 nan 8.190 nan 0.000 0.461 94 A N -0.069 122.784 122.820 0.054 0.000 1.933 94 A HA 0.028 4.348 4.320 0.000 0.000 0.218 94 A C 2.190 179.787 177.584 0.022 0.000 1.175 94 A CA 1.816 53.872 52.037 0.032 0.000 0.628 94 A CB -0.684 18.330 19.000 0.024 0.000 0.814 94 A HN 0.858 nan 8.150 nan 0.000 0.444 95 A N -1.557 121.276 122.820 0.023 0.000 2.307 95 A HA 0.438 4.758 4.320 0.000 0.000 0.218 95 A C 1.592 179.177 177.584 0.003 0.000 1.228 95 A CA 0.978 53.017 52.037 0.004 0.000 0.857 95 A CB -1.052 17.944 19.000 -0.007 0.000 0.897 95 A HN 1.865 nan 8.150 nan 0.000 0.495 96 G N -0.406 108.405 108.800 0.019 0.000 2.249 96 G HA2 -0.292 3.668 3.960 0.000 0.000 0.273 96 G HA3 -0.292 3.668 3.960 0.000 0.000 0.273 96 G C 0.080 174.978 174.900 -0.004 0.000 1.036 96 G CA 0.447 45.555 45.100 0.013 0.000 0.824 96 G HN 0.755 nan 8.290 nan 0.000 0.504 97 Q N 0.084 119.872 119.800 -0.020 0.000 2.286 97 Q HA 0.420 4.760 4.340 0.000 0.000 0.267 97 Q C 1.722 177.501 176.000 -0.367 0.000 1.028 97 Q CA 0.698 56.425 55.803 -0.127 0.000 0.901 97 Q CB 0.444 29.115 28.738 -0.110 0.000 1.183 97 Q HN 0.569 nan 8.270 nan 0.000 0.392 98 T N -0.738 113.584 114.554 -0.387 0.000 3.038 98 T HA 0.098 4.448 4.350 0.000 0.000 0.244 98 T C 0.672 174.957 174.700 -0.693 0.000 1.016 98 T CA 0.480 62.334 62.100 -0.411 0.000 1.098 98 T CB 0.085 68.862 68.868 -0.152 0.000 0.954 98 T HN 0.374 nan 8.240 nan 0.000 0.469 99 V N 0.413 119.973 119.914 -0.589 0.000 2.364 99 V HA 0.633 4.753 4.120 0.000 0.000 0.272 99 V C -0.506 175.295 176.094 -0.487 0.000 1.036 99 V CA -1.157 60.809 62.300 -0.556 0.000 0.880 99 V CB -0.079 31.291 31.823 -0.755 0.000 0.991 99 V HN 0.237 nan 8.190 nan 0.000 0.460 100 F N 4.519 124.475 119.950 0.009 0.000 2.871 100 F HA 0.450 4.977 4.527 0.000 0.000 0.317 100 F C 0.565 176.382 175.800 0.029 0.000 1.193 100 F CA -0.124 57.911 58.000 0.057 0.000 1.311 100 F CB -0.694 38.339 39.000 0.054 0.000 1.380 100 F HN 0.808 nan 8.300 nan 0.000 0.557 101 H N 0.210 119.297 119.070 0.029 0.000 2.840 101 H HA 0.395 4.951 4.556 0.000 0.000 0.340 101 H C -0.608 174.880 175.328 0.266 0.000 1.004 101 H CA -1.462 54.577 56.048 -0.015 0.000 1.288 101 H CB 1.231 31.049 29.762 0.093 0.000 1.607 101 H HN 0.142 nan 8.280 nan 0.000 0.522 102 L N 6.995 128.444 121.223 0.376 0.000 2.640 102 L HA 0.051 4.391 4.340 0.000 0.000 0.280 102 L C -0.738 176.428 176.870 0.493 0.000 1.229 102 L CA 0.873 55.916 54.840 0.337 0.000 0.919 102 L CB -0.289 41.881 42.059 0.186 0.000 1.168 102 L HN 0.767 nan 8.230 nan 0.000 0.496 103 H N 3.004 122.163 119.070 0.148 0.000 3.046 103 H HA 0.341 4.897 4.556 0.000 0.000 0.363 103 H C -1.760 173.546 175.328 -0.036 0.000 1.203 103 H CA -0.879 55.207 56.048 0.063 0.000 1.169 103 H CB 0.266 29.998 29.762 -0.050 0.000 1.851 103 H HN 0.497 nan 8.280 nan 0.000 0.546 104 Y N 1.268 121.504 120.300 -0.106 0.000 2.360 104 Y HA 0.265 4.815 4.550 0.000 0.000 0.337 104 Y C 0.754 176.587 175.900 -0.112 0.000 1.039 104 Y CA -0.446 57.584 58.100 -0.117 0.000 1.109 104 Y CB 1.154 39.545 38.460 -0.116 0.000 1.201 104 Y HN 0.534 nan 8.280 nan 0.000 0.458 105 H N 4.154 123.317 119.070 0.154 0.000 2.620 105 H HA 0.252 4.808 4.556 0.000 0.000 0.313 105 H C -0.952 174.453 175.328 0.129 0.000 1.075 105 H CA -0.533 55.627 56.048 0.187 0.000 1.397 105 H CB 1.788 31.630 29.762 0.133 0.000 1.446 105 H HN 0.423 nan 8.280 nan 0.000 0.493 106 L N 5.266 126.624 121.223 0.226 0.000 2.298 106 L HA 0.368 4.709 4.340 0.000 0.000 0.284 106 L C -1.442 175.484 176.870 0.093 0.000 1.013 106 L CA -0.346 54.572 54.840 0.130 0.000 0.824 106 L CB 0.631 42.706 42.059 0.026 0.000 1.221 106 L HN 0.435 nan 8.230 nan 0.000 0.418 107 L N 5.578 126.839 121.223 0.065 0.000 2.385 107 L HA 1.006 5.346 4.340 0.000 0.000 0.273 107 L C 0.292 177.196 176.870 0.057 0.000 0.990 107 L CA -0.247 54.592 54.840 -0.002 0.000 0.821 107 L CB 1.919 43.919 42.059 -0.097 0.000 1.279 107 L HN 0.792 nan 8.230 nan 0.000 0.412 108 G N -0.290 108.531 108.800 0.035 0.000 2.554 108 G HA2 0.498 4.458 3.960 0.000 0.000 0.306 108 G HA3 0.498 4.458 3.960 0.000 0.000 0.306 108 G C 0.157 175.072 174.900 0.025 0.000 1.320 108 G CA 0.109 45.240 45.100 0.051 0.000 0.800 108 G HN 0.881 nan 8.290 nan 0.000 0.481 109 G N -2.217 106.598 108.800 0.025 0.000 2.159 109 G HA2 0.180 4.140 3.960 0.000 0.000 0.256 109 G HA3 0.180 4.140 3.960 0.000 0.000 0.256 109 G C 0.206 175.115 174.900 0.014 0.000 0.977 109 G CA 1.107 46.215 45.100 0.014 0.000 0.652 109 G HN 1.946 nan 8.290 nan 0.000 0.531 110 V N -0.239 119.684 119.914 0.015 0.000 3.120 110 V HA 0.643 4.763 4.120 0.000 0.000 0.303 110 V C -0.923 175.175 176.094 0.007 0.000 1.238 110 V CA -0.675 61.630 62.300 0.009 0.000 1.008 110 V CB 2.022 33.849 31.823 0.007 0.000 1.064 110 V HN 0.149 nan 8.190 nan 0.000 0.434 114 P HA 0.254 nan 4.420 nan 0.000 0.257 114 P C 0.277 177.567 177.300 -0.017 0.000 1.241 114 P CA 0.033 63.122 63.100 -0.018 0.000 0.816 114 P CB 0.385 32.075 31.700 -0.016 0.000 1.150 115 K N 1.455 121.845 120.400 -0.017 0.000 2.349 115 K HA 0.225 4.546 4.320 0.000 0.000 0.288 115 K C 1.308 177.895 176.600 -0.020 0.000 1.058 115 K CA -0.103 56.174 56.287 -0.017 0.000 0.953 115 K CB 0.034 32.525 32.500 -0.015 0.000 0.997 115 K HN 0.364 nan 8.250 nan 0.000 0.477 116 I N -0.473 120.085 120.570 -0.020 0.000 4.018 116 I HA 0.371 4.541 4.170 0.000 0.000 0.337 116 I C 0.192 176.293 176.117 -0.026 0.000 1.327 116 I CA -0.014 61.271 61.300 -0.024 0.000 1.100 116 I CB 0.310 38.297 38.000 -0.021 0.000 1.025 116 I HN 0.373 nan 8.210 nan 0.000 0.396 117 L N 0.000 121.210 121.223 -0.022 0.000 2.949 117 L HA 0.000 4.340 4.340 0.000 0.000 0.249 117 L CA 0.000 54.827 54.840 -0.022 0.000 0.813 117 L CB 0.000 42.048 42.059 -0.018 0.000 0.961 117 L HN 0.000 nan 8.230 nan 0.000 0.502