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 1bni_1_C DATA FIRST_RESID 3 DATA SEQUENCE VINTFDGVAD YLQTYHKLPD NYITKSEAQA LGWVASKGNL ADVAPGKSIG DATA SEQUENCE GDIFSNREGK LPGKSGRTWR EADINYTSGF RNSDRILYSS DWLIYKTTDH DATA SEQUENCE YQTFTKIR 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 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.014 176.094 -0.134 0.000 1.182 3 V CA 0.000 62.207 62.300 -0.156 0.000 1.235 3 V CB 0.000 nan 31.823 nan 0.000 1.184 4 I N 1.446 121.924 120.570 -0.153 0.000 2.656 4 I HA 0.662 4.832 4.170 -0.001 0.000 0.292 4 I C -0.024 176.065 176.117 -0.046 0.000 1.144 4 I CA -0.332 60.919 61.300 -0.082 0.000 1.038 4 I CB 2.397 40.351 38.000 -0.077 0.000 1.244 4 I HN 0.849 nan 8.210 nan 0.000 0.420 5 N N 1.935 120.610 118.700 -0.040 0.000 2.167 5 N HA 0.072 4.811 4.740 -0.001 0.000 0.234 5 N C -0.278 175.194 175.510 -0.063 0.000 1.312 5 N CA -0.161 52.871 53.050 -0.030 0.000 0.861 5 N CB 0.455 38.883 38.487 -0.097 0.000 1.217 5 N HN 0.622 nan 8.380 nan 0.000 0.504 6 T N -3.002 111.523 114.554 -0.049 0.000 2.927 6 T HA 0.444 4.793 4.350 -0.001 0.000 0.281 6 T C 0.989 175.659 174.700 -0.050 0.000 0.998 6 T CA -0.586 61.474 62.100 -0.066 0.000 1.019 6 T CB 0.545 69.422 68.868 0.015 0.000 1.061 6 T HN -0.134 nan 8.240 nan 0.000 0.518 7 F N 0.733 120.713 119.950 0.051 0.000 2.095 7 F HA -0.008 4.518 4.527 -0.001 0.000 0.298 7 F C 2.240 178.073 175.800 0.055 0.000 1.104 7 F CA 1.804 59.836 58.000 0.054 0.000 1.232 7 F CB -0.767 38.260 39.000 0.043 0.000 0.987 7 F HN 0.651 nan 8.300 nan 0.000 0.475 8 D N -0.623 119.916 120.400 0.232 0.000 2.097 8 D HA -0.077 4.562 4.640 -0.001 0.000 0.197 8 D C 2.492 178.863 176.300 0.117 0.000 0.984 8 D CA 1.460 55.547 54.000 0.146 0.000 0.826 8 D CB -0.655 40.212 40.800 0.111 0.000 0.973 8 D HN 0.248 nan 8.370 nan 0.000 0.460 9 G N 0.322 109.185 108.800 0.104 0.000 2.511 9 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.216 9 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.216 9 G C 1.741 176.715 174.900 0.123 0.000 1.218 9 G CA 1.185 46.343 45.100 0.097 0.000 0.788 9 G HN 0.207 nan 8.290 nan 0.000 0.560 10 V N 1.716 121.685 119.914 0.092 0.000 2.295 10 V HA -0.108 4.011 4.120 -0.001 0.000 0.246 10 V C 3.364 179.523 176.094 0.108 0.000 1.049 10 V CA 2.047 64.391 62.300 0.074 0.000 1.024 10 V CB -1.140 30.683 31.823 0.001 0.000 0.648 10 V HN 0.506 nan 8.190 nan 0.000 0.447 11 A N 0.144 123.041 122.820 0.129 0.000 1.892 11 A HA -0.310 4.009 4.320 -0.001 0.000 0.218 11 A C 2.006 179.648 177.584 0.098 0.000 1.188 11 A CA 2.324 54.440 52.037 0.132 0.000 0.631 11 A CB -0.759 18.332 19.000 0.152 0.000 0.822 11 A HN 0.544 nan 8.150 nan 0.000 0.447 12 D N -1.960 118.498 120.400 0.097 0.000 2.117 12 D HA -0.149 4.490 4.640 -0.001 0.000 0.197 12 D C 1.682 178.002 176.300 0.034 0.000 0.987 12 D CA 1.461 55.492 54.000 0.051 0.000 0.829 12 D CB -0.434 40.402 40.800 0.060 0.000 0.961 12 D HN 0.604 nan 8.370 nan 0.000 0.460 13 Y N 1.044 121.354 120.300 0.017 0.000 2.224 13 Y HA -0.118 4.431 4.550 -0.001 0.000 0.289 13 Y C 2.213 178.123 175.900 0.018 0.000 1.146 13 Y CA 1.142 59.309 58.100 0.112 0.000 1.182 13 Y CB -0.279 38.236 38.460 0.090 0.000 0.983 13 Y HN -0.078 nan 8.280 nan 0.000 0.524 14 L N -0.387 120.911 121.223 0.125 0.000 2.056 14 L HA -0.244 4.095 4.340 -0.001 0.000 0.207 14 L C 2.598 179.211 176.870 -0.428 0.000 1.078 14 L CA 1.323 56.125 54.840 -0.063 0.000 0.749 14 L CB -0.534 41.530 42.059 0.009 0.000 0.901 14 L HN 0.251 nan 8.230 nan 0.000 0.433 15 Q N -0.701 118.906 119.800 -0.322 0.000 2.050 15 Q HA -0.184 4.156 4.340 -0.001 0.000 0.202 15 Q C 2.163 177.682 176.000 -0.802 0.000 0.980 15 Q CA 2.208 57.751 55.803 -0.434 0.000 0.840 15 Q CB -0.284 28.363 28.738 -0.150 0.000 0.898 15 Q HN 0.528 nan 8.270 nan 0.000 0.424 16 T N -0.206 113.945 114.554 -0.672 0.000 2.698 16 T HA -0.111 4.238 4.350 -0.001 0.000 0.260 16 T C 1.361 175.401 174.700 -1.100 0.000 1.044 16 T CA 1.232 62.843 62.100 -0.815 0.000 1.149 16 T CB -0.304 68.089 68.868 -0.793 0.000 0.864 16 T HN 0.277 nan 8.240 nan 0.000 0.419 17 Y N -0.148 119.699 120.300 -0.754 0.000 2.478 17 Y HA 0.247 4.796 4.550 -0.001 0.000 0.261 17 Y C 0.634 176.244 175.900 -0.482 0.000 1.127 17 Y CA -0.456 57.274 58.100 -0.617 0.000 1.288 17 Y CB -0.362 37.694 38.460 -0.673 0.000 1.084 17 Y HN 0.403 nan 8.280 nan 0.000 0.530 18 H N 0.241 119.087 119.070 -0.373 0.000 2.741 18 H HA -0.215 4.341 4.556 -0.001 0.000 0.305 18 H C -0.386 174.930 175.328 -0.019 0.000 1.169 18 H CA 0.884 56.580 56.048 -0.586 0.000 1.144 18 H CB -1.566 27.825 29.762 -0.618 0.000 1.397 18 H HN 0.417 nan 8.280 nan 0.000 0.409 19 K N -1.191 119.292 120.400 0.139 0.000 2.642 19 K HA 0.503 4.822 4.320 -0.001 0.000 0.290 19 K C -1.181 175.545 176.600 0.209 0.000 1.006 19 K CA -1.150 55.271 56.287 0.223 0.000 0.869 19 K CB 1.517 34.147 32.500 0.217 0.000 1.499 19 K HN -0.001 nan 8.250 nan 0.000 0.403 20 L N 1.744 123.014 121.223 0.078 0.000 2.417 20 L HA 0.349 4.688 4.340 -0.001 0.000 0.268 20 L C -1.967 174.864 176.870 -0.065 0.000 1.158 20 L CA -1.879 52.920 54.840 -0.068 0.000 0.819 20 L CB 0.429 42.388 42.059 -0.167 0.000 1.112 20 L HN 0.520 nan 8.230 nan 0.000 0.458 21 P HA -0.023 nan 4.420 nan 0.000 0.271 21 P C -0.060 177.124 177.300 -0.194 0.000 1.238 21 P CA -0.235 62.406 63.100 -0.765 0.000 0.794 21 P CB 0.496 31.687 31.700 -0.849 0.000 0.959 22 D N 0.184 120.463 120.400 -0.201 0.000 2.221 22 D HA -0.156 4.484 4.640 -0.001 0.000 0.204 22 D C 1.363 177.593 176.300 -0.116 0.000 0.982 22 D CA 1.161 55.097 54.000 -0.107 0.000 0.857 22 D CB -0.542 40.199 40.800 -0.098 0.000 0.934 22 D HN 0.513 nan 8.370 nan 0.000 0.475 23 N N -0.219 118.362 118.700 -0.198 0.000 2.521 23 N HA -0.168 4.571 4.740 -0.001 0.000 0.188 23 N C -0.118 175.119 175.510 -0.456 0.000 1.146 23 N CA 0.094 52.959 53.050 -0.309 0.000 0.893 23 N CB -0.257 38.007 38.487 -0.372 0.000 0.975 23 N HN 0.152 nan 8.380 nan 0.000 0.451 24 Y N 1.507 121.741 120.300 -0.111 0.000 2.308 24 Y HA 0.471 5.020 4.550 -0.001 0.000 0.329 24 Y C 0.778 176.636 175.900 -0.070 0.000 1.111 24 Y CA -0.846 57.200 58.100 -0.091 0.000 1.179 24 Y CB 1.034 39.452 38.460 -0.071 0.000 1.201 24 Y HN -0.022 nan 8.280 nan 0.000 0.483 25 I N -0.677 119.928 120.570 0.059 0.000 2.865 25 I HA 0.636 4.806 4.170 -0.001 0.000 0.302 25 I C -0.005 176.134 176.117 0.038 0.000 1.140 25 I CA -1.226 60.092 61.300 0.029 0.000 1.021 25 I CB 2.105 40.083 38.000 -0.036 0.000 1.233 25 I HN 0.535 nan 8.210 nan 0.000 0.427 26 T N 0.344 114.929 114.554 0.053 0.000 2.698 26 T HA 0.280 4.629 4.350 -0.001 0.000 0.295 26 T C 0.804 175.524 174.700 0.034 0.000 1.007 26 T CA -0.202 61.933 62.100 0.058 0.000 0.980 26 T CB 0.887 69.801 68.868 0.077 0.000 1.036 26 T HN 0.783 nan 8.240 nan 0.000 0.526 27 K N 0.233 120.678 120.400 0.075 0.000 2.097 27 K HA -0.083 4.236 4.320 -0.001 0.000 0.205 27 K C 2.839 179.571 176.600 0.222 0.000 1.050 27 K CA 1.492 57.880 56.287 0.169 0.000 0.938 27 K CB -0.302 32.352 32.500 0.257 0.000 0.718 27 K HN 0.741 nan 8.250 nan 0.000 0.442 28 S N 1.080 116.868 115.700 0.146 0.000 2.383 28 S HA -0.146 4.323 4.470 -0.001 0.000 0.227 28 S C 1.775 176.440 174.600 0.109 0.000 1.026 28 S CA 0.989 59.263 58.200 0.123 0.000 0.981 28 S CB -0.229 63.023 63.200 0.088 0.000 0.818 28 S HN 0.296 nan 8.310 nan 0.000 0.472 29 E N 2.039 122.291 120.200 0.086 0.000 2.072 29 E HA 0.025 4.374 4.350 -0.001 0.000 0.191 29 E C 2.434 179.079 176.600 0.075 0.000 0.985 29 E CA 0.966 57.405 56.400 0.065 0.000 0.801 29 E CB -0.436 29.289 29.700 0.042 0.000 0.750 29 E HN 0.704 nan 8.360 nan 0.000 0.452 30 A N 1.453 124.322 122.820 0.081 0.000 1.930 30 A HA -0.239 4.080 4.320 -0.001 0.000 0.217 30 A C 2.090 179.846 177.584 0.288 0.000 1.175 30 A CA 1.331 53.428 52.037 0.101 0.000 0.627 30 A CB -0.384 18.544 19.000 -0.120 0.000 0.815 30 A HN 0.162 nan 8.150 nan 0.000 0.443 31 Q N -0.511 119.486 119.800 0.328 0.000 2.084 31 Q HA -0.089 4.251 4.340 -0.001 0.000 0.202 31 Q C 2.431 178.511 176.000 0.133 0.000 0.978 31 Q CA 1.373 57.323 55.803 0.244 0.000 0.844 31 Q CB -0.427 28.412 28.738 0.169 0.000 0.898 31 Q HN 0.672 nan 8.270 nan 0.000 0.426 32 A N 1.078 123.963 122.820 0.109 0.000 1.908 32 A HA -0.170 4.149 4.320 -0.001 0.000 0.218 32 A C 2.003 179.628 177.584 0.068 0.000 1.181 32 A CA 1.191 53.270 52.037 0.071 0.000 0.627 32 A CB -0.715 18.320 19.000 0.059 0.000 0.818 32 A HN 0.323 nan 8.150 nan 0.000 0.445 33 L N -1.519 119.752 121.223 0.081 0.000 2.456 33 L HA 0.056 4.395 4.340 -0.001 0.000 0.224 33 L C 1.604 178.521 176.870 0.078 0.000 1.148 33 L CA 0.703 55.584 54.840 0.069 0.000 0.825 33 L CB -0.333 41.763 42.059 0.063 0.000 0.937 33 L HN 0.670 nan 8.230 nan 0.000 0.450 34 G N -1.534 107.325 108.800 0.098 0.000 2.141 34 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.164 34 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.164 34 G C -0.323 174.653 174.900 0.127 0.000 1.009 34 G CA -0.458 44.689 45.100 0.079 0.000 0.677 34 G HN 0.271 nan 8.290 nan 0.000 0.508 35 W N 1.609 122.897 121.300 -0.020 0.000 2.381 35 W HA 0.526 5.186 4.660 -0.001 0.000 0.321 35 W C -0.214 176.290 176.519 -0.026 0.000 1.407 35 W CA -0.613 56.713 57.345 -0.032 0.000 1.274 35 W CB 0.801 30.238 29.460 -0.038 0.000 1.310 35 W HN 0.280 nan 8.180 nan 0.000 0.551 36 V N 9.455 129.053 119.914 -0.526 0.000 2.350 36 V HA 0.311 4.431 4.120 -0.001 0.000 0.285 36 V C 1.142 176.708 176.094 -0.879 0.000 1.014 36 V CA -0.101 61.831 62.300 -0.614 0.000 0.831 36 V CB 0.398 32.059 31.823 -0.269 0.000 1.000 36 V HN 0.847 nan 8.190 nan 0.000 0.433 37 A N 3.817 125.916 122.820 -1.201 0.000 1.927 37 A HA -0.170 4.150 4.320 -0.001 0.000 0.220 37 A C 2.272 179.790 177.584 -0.111 0.000 1.185 37 A CA 2.625 54.267 52.037 -0.659 0.000 0.639 37 A CB -0.442 18.302 19.000 -0.427 0.000 0.820 37 A HN 0.712 nan 8.150 nan 0.000 0.451 38 S N -0.517 115.142 115.700 -0.068 0.000 2.469 38 S HA -0.073 4.396 4.470 -0.001 0.000 0.238 38 S C 1.535 176.253 174.600 0.196 0.000 0.998 38 S CA 1.232 59.517 58.200 0.141 0.000 0.957 38 S CB -0.081 63.149 63.200 0.051 0.000 0.764 38 S HN 0.565 nan 8.310 nan 0.000 0.514 39 K N 0.311 120.687 120.400 -0.039 0.000 2.358 39 K HA 0.207 4.526 4.320 -0.001 0.000 0.197 39 K C 1.056 177.410 176.600 -0.411 0.000 1.025 39 K CA 0.457 56.699 56.287 -0.074 0.000 1.104 39 K CB -0.013 32.445 32.500 -0.070 0.000 0.855 39 K HN 0.320 nan 8.250 nan 0.000 0.531 40 G N 4.297 112.595 108.800 -0.836 0.000 2.393 40 G HA2 -0.273 3.687 3.960 -0.001 0.000 0.299 40 G HA3 -0.273 3.687 3.960 -0.001 0.000 0.299 40 G C 0.258 174.968 174.900 -0.317 0.000 0.990 40 G CA 0.778 45.201 45.100 -1.127 0.000 1.118 40 G HN 0.497 nan 8.290 nan 0.000 0.513 41 N N -0.674 118.006 118.700 -0.033 0.000 2.214 41 N HA 0.168 4.907 4.740 -0.001 0.000 0.214 41 N C 1.688 177.305 175.510 0.178 0.000 1.132 41 N CA 0.211 53.301 53.050 0.067 0.000 0.856 41 N CB 0.085 38.599 38.487 0.045 0.000 1.020 41 N HN 0.394 nan 8.380 nan 0.000 0.509 42 L N 1.397 122.761 121.223 0.234 0.000 1.997 42 L HA -0.089 4.250 4.340 -0.001 0.000 0.216 42 L C 2.237 179.146 176.870 0.064 0.000 1.074 42 L CA 2.206 57.069 54.840 0.038 0.000 0.763 42 L CB -1.078 40.737 42.059 -0.407 0.000 0.890 42 L HN 0.292 nan 8.230 nan 0.000 0.434 43 A N -1.429 121.475 122.820 0.140 0.000 2.070 43 A HA -0.192 4.128 4.320 -0.001 0.000 0.220 43 A C 1.901 179.508 177.584 0.039 0.000 1.159 43 A CA 1.764 53.852 52.037 0.085 0.000 0.656 43 A CB -0.680 18.351 19.000 0.051 0.000 0.800 43 A HN 0.599 nan 8.150 nan 0.000 0.453 44 D N -0.548 119.879 120.400 0.045 0.000 2.162 44 D HA -0.071 4.569 4.640 -0.001 0.000 0.205 44 D C 2.190 178.509 176.300 0.032 0.000 0.964 44 D CA 1.795 55.813 54.000 0.031 0.000 0.847 44 D CB -0.244 40.576 40.800 0.032 0.000 0.988 44 D HN 0.468 nan 8.370 nan 0.000 0.480 45 V N -1.639 118.305 119.914 0.050 0.000 3.052 45 V HA 0.425 4.544 4.120 -0.001 0.000 0.254 45 V C 0.889 177.000 176.094 0.029 0.000 1.100 45 V CA 0.916 63.245 62.300 0.049 0.000 1.112 45 V CB -0.086 31.789 31.823 0.087 0.000 0.738 45 V HN 0.076 nan 8.190 nan 0.000 0.469 46 A N 1.048 123.877 122.820 0.014 0.000 3.370 46 A HA 0.714 5.033 4.320 -0.001 0.000 0.295 46 A C -2.851 174.718 177.584 -0.024 0.000 1.030 46 A CA -1.180 50.849 52.037 -0.015 0.000 0.883 46 A CB -0.003 18.975 19.000 -0.037 0.000 1.191 46 A HN 0.390 nan 8.150 nan 0.000 0.507 47 P HA 0.253 nan 4.420 nan 0.000 0.264 47 P C 1.252 178.523 177.300 -0.047 0.000 1.183 47 P CA 2.214 65.298 63.100 -0.026 0.000 0.763 47 P CB 0.684 32.369 31.700 -0.025 0.000 0.807 48 G N 1.201 109.968 108.800 -0.055 0.000 2.179 48 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.260 48 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.260 48 G C 0.138 174.965 174.900 -0.122 0.000 0.977 48 G CA -0.029 45.021 45.100 -0.084 0.000 0.641 48 G HN 0.518 nan 8.290 nan 0.000 0.533 49 K N 0.719 121.050 120.400 -0.114 0.000 2.118 49 K HA 0.742 5.061 4.320 -0.001 0.000 0.267 49 K C -0.122 176.363 176.600 -0.192 0.000 0.991 49 K CA -0.250 55.926 56.287 -0.184 0.000 0.916 49 K CB 1.679 34.084 32.500 -0.157 0.000 1.041 49 K HN 0.139 nan 8.250 nan 0.000 0.455 50 S N 1.405 116.897 115.700 -0.347 0.000 2.568 50 S HA 0.502 4.971 4.470 -0.001 0.000 0.293 50 S C -0.191 174.247 174.600 -0.272 0.000 1.089 50 S CA -0.820 57.166 58.200 -0.356 0.000 0.945 50 S CB 1.177 64.114 63.200 -0.439 0.000 1.077 50 S HN 0.302 nan 8.310 nan 0.000 0.485 51 I N 2.524 122.927 120.570 -0.279 0.000 2.496 51 I HA 0.569 4.738 4.170 -0.001 0.000 0.285 51 I C 0.908 177.104 176.117 0.132 0.000 1.080 51 I CA 0.482 61.681 61.300 -0.168 0.000 1.404 51 I CB 0.042 37.850 38.000 -0.320 0.000 1.403 51 I HN 0.815 nan 8.210 nan 0.000 0.539 52 G N 2.619 111.528 108.800 0.180 0.000 2.411 52 G HA2 0.504 4.463 3.960 -0.001 0.000 0.295 52 G HA3 0.504 4.463 3.960 -0.001 0.000 0.295 52 G C -0.074 174.910 174.900 0.140 0.000 1.542 52 G CA 0.141 45.335 45.100 0.157 0.000 0.814 52 G HN 0.960 nan 8.290 nan 0.000 0.557 53 G N -0.360 108.542 108.800 0.169 0.000 2.201 53 G HA2 -0.175 3.785 3.960 -0.001 0.000 0.212 53 G HA3 -0.175 3.785 3.960 -0.001 0.000 0.212 53 G C -0.091 174.893 174.900 0.140 0.000 0.994 53 G CA 0.365 45.591 45.100 0.209 0.000 0.644 53 G HN 0.809 nan 8.290 nan 0.000 0.508 54 D N 0.900 121.371 120.400 0.118 0.000 2.313 54 D HA 0.375 5.014 4.640 -0.001 0.000 0.247 54 D C 0.860 177.204 176.300 0.073 0.000 1.094 54 D CA -0.311 53.745 54.000 0.092 0.000 0.925 54 D CB 1.170 42.031 40.800 0.101 0.000 1.188 54 D HN 0.016 nan 8.370 nan 0.000 0.430 55 I N 1.840 122.442 120.570 0.053 0.000 2.598 55 I HA -0.048 4.122 4.170 -0.001 0.000 0.284 55 I C 0.177 176.351 176.117 0.095 0.000 1.140 55 I CA 0.142 61.466 61.300 0.041 0.000 1.420 55 I CB -0.317 37.684 38.000 0.002 0.000 1.387 55 I HN 0.215 nan 8.210 nan 0.000 0.553 56 F N 6.018 125.949 119.950 -0.032 0.000 2.405 56 F HA 0.241 4.767 4.527 -0.001 0.000 0.355 56 F C 1.318 177.088 175.800 -0.049 0.000 1.121 56 F CA -0.074 57.896 58.000 -0.049 0.000 1.112 56 F CB 1.343 40.333 39.000 -0.017 0.000 1.126 56 F HN 0.465 nan 8.300 nan 0.000 0.481 57 S N 3.561 118.703 115.700 -0.929 0.000 2.428 57 S HA -0.134 4.336 4.470 -0.001 0.000 0.230 57 S C 0.806 174.972 174.600 -0.724 0.000 1.014 57 S CA 1.025 58.837 58.200 -0.646 0.000 0.957 57 S CB -0.491 62.458 63.200 -0.418 0.000 0.784 57 S HN 0.831 nan 8.310 nan 0.000 0.499 58 N N 0.406 118.315 118.700 -1.318 0.000 2.754 58 N HA -0.175 4.565 4.740 -0.001 0.000 0.248 58 N C 0.755 176.057 175.510 -0.346 0.000 1.093 58 N CA 0.669 53.341 53.050 -0.630 0.000 0.699 58 N CB -1.371 36.910 38.487 -0.344 0.000 1.016 58 N HN 0.165 nan 8.380 nan 0.000 0.552 59 R N 0.021 120.328 120.500 -0.323 0.000 2.092 59 R HA -0.027 4.312 4.340 -0.001 0.000 0.231 59 R C 1.253 177.485 176.300 -0.113 0.000 1.119 59 R CA 1.782 57.772 56.100 -0.184 0.000 0.970 59 R CB -0.547 29.651 30.300 -0.169 0.000 0.864 59 R HN 0.679 nan 8.270 nan 0.000 0.440 60 E N -0.327 119.825 120.200 -0.080 0.000 2.403 60 E HA 0.235 4.584 4.350 -0.001 0.000 0.188 60 E C 0.759 177.332 176.600 -0.044 0.000 1.056 60 E CA 0.256 56.634 56.400 -0.037 0.000 0.892 60 E CB 0.463 30.169 29.700 0.010 0.000 1.049 60 E HN 0.510 nan 8.360 nan 0.000 0.465 61 G N 2.720 111.466 108.800 -0.088 0.000 2.341 61 G HA2 -0.364 3.595 3.960 -0.001 0.000 0.292 61 G HA3 -0.364 3.595 3.960 -0.001 0.000 0.292 61 G C 0.808 175.624 174.900 -0.139 0.000 1.021 61 G CA 0.735 45.766 45.100 -0.114 0.000 0.905 61 G HN 0.285 nan 8.290 nan 0.000 0.508 62 K N -1.305 118.999 120.400 -0.160 0.000 2.209 62 K HA 0.058 4.378 4.320 -0.001 0.000 0.204 62 K C 1.288 177.622 176.600 -0.445 0.000 1.048 62 K CA 0.701 56.881 56.287 -0.178 0.000 0.940 62 K CB 0.062 32.573 32.500 0.017 0.000 0.729 62 K HN 0.504 nan 8.250 nan 0.000 0.451 63 L N 1.706 122.520 121.223 -0.682 0.000 2.331 63 L HA 0.290 4.630 4.340 -0.001 0.000 0.275 63 L C -2.349 174.248 176.870 -0.454 0.000 1.022 63 L CA -2.694 51.557 54.840 -0.982 0.000 0.812 63 L CB 0.964 41.902 42.059 -1.869 0.000 1.257 63 L HN -0.184 nan 8.230 nan 0.000 0.435 64 P HA -0.005 nan 4.420 nan 0.000 0.256 64 P C -0.212 177.223 177.300 0.226 0.000 1.173 64 P CA 0.107 63.250 63.100 0.072 0.000 0.768 64 P CB 0.204 32.026 31.700 0.202 0.000 0.758 65 G N 2.787 111.660 108.800 0.122 0.000 2.371 65 G HA2 0.603 4.562 3.960 -0.001 0.000 0.326 65 G HA3 0.603 4.562 3.960 -0.001 0.000 0.326 65 G C -1.015 173.928 174.900 0.072 0.000 1.127 65 G CA -0.443 44.733 45.100 0.126 0.000 0.885 65 G HN 0.501 nan 8.290 nan 0.000 0.477 66 K N 0.552 120.975 120.400 0.039 0.000 2.546 66 K HA 0.452 4.771 4.320 -0.001 0.000 0.264 66 K C -0.643 175.942 176.600 -0.025 0.000 0.937 66 K CA -0.635 55.652 56.287 -0.000 0.000 0.833 66 K CB 2.076 34.567 32.500 -0.016 0.000 1.378 66 K HN 0.544 nan 8.250 nan 0.000 0.432 67 S N 1.224 116.908 115.700 -0.027 0.000 2.533 67 S HA 0.396 4.865 4.470 -0.001 0.000 0.282 67 S C 1.037 175.605 174.600 -0.054 0.000 1.304 67 S CA 1.725 59.904 58.200 -0.035 0.000 1.063 67 S CB 0.041 63.225 63.200 -0.027 0.000 0.881 67 S HN 0.972 nan 8.310 nan 0.000 0.493 68 G N 4.326 113.087 108.800 -0.064 0.000 2.299 68 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.237 68 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.237 68 G C 0.256 175.080 174.900 -0.128 0.000 1.027 68 G CA 0.288 45.338 45.100 -0.083 0.000 0.619 68 G HN 0.873 nan 8.290 nan 0.000 0.513 69 R N 2.001 122.409 120.500 -0.153 0.000 2.389 69 R HA 0.512 4.852 4.340 -0.001 0.000 0.295 69 R C 0.382 176.530 176.300 -0.253 0.000 1.075 69 R CA 0.776 56.721 56.100 -0.258 0.000 1.005 69 R CB 0.331 30.461 30.300 -0.283 0.000 0.987 69 R HN 0.429 nan 8.270 nan 0.000 0.452 70 T N 0.682 115.023 114.554 -0.355 0.000 2.908 70 T HA 0.527 4.877 4.350 -0.001 0.000 0.290 70 T C -0.970 173.454 174.700 -0.461 0.000 1.034 70 T CA -0.817 61.118 62.100 -0.274 0.000 1.010 70 T CB 1.087 69.855 68.868 -0.167 0.000 1.068 70 T HN 0.589 nan 8.240 nan 0.000 0.481 71 W N 0.632 121.843 121.300 -0.149 0.000 2.702 71 W HA 0.723 5.382 4.660 -0.001 0.000 0.331 71 W C 0.395 176.806 176.519 -0.180 0.000 1.049 71 W CA -0.939 56.319 57.345 -0.145 0.000 1.230 71 W CB 1.930 31.418 29.460 0.048 0.000 1.408 71 W HN 0.567 nan 8.180 nan 0.000 0.492 72 R N 1.484 121.854 120.500 -0.218 0.000 2.854 72 R HA 0.531 4.871 4.340 -0.001 0.000 0.271 72 R C -0.573 175.544 176.300 -0.305 0.000 0.994 72 R CA -1.118 54.759 56.100 -0.372 0.000 0.945 72 R CB 2.564 32.399 30.300 -0.774 0.000 1.194 72 R HN 0.626 nan 8.270 nan 0.000 0.476 73 E N 0.487 120.676 120.200 -0.019 0.000 2.359 73 E HA 0.812 5.162 4.350 -0.001 0.000 0.266 73 E C -1.541 175.193 176.600 0.223 0.000 0.920 73 E CA -1.264 55.223 56.400 0.146 0.000 0.788 73 E CB 2.198 32.012 29.700 0.189 0.000 1.279 73 E HN 0.540 nan 8.360 nan 0.000 0.438 74 A N 1.528 124.455 122.820 0.179 0.000 2.549 74 A HA 0.477 4.797 4.320 -0.001 0.000 0.297 74 A C -1.588 176.031 177.584 0.058 0.000 1.061 74 A CA -0.954 51.099 52.037 0.027 0.000 0.690 74 A CB 1.496 20.299 19.000 -0.328 0.000 1.287 74 A HN 0.617 nan 8.150 nan 0.000 0.402 75 D N 1.197 121.675 120.400 0.130 0.000 2.302 75 D HA 0.514 5.154 4.640 -0.001 0.000 0.248 75 D C 0.037 176.377 176.300 0.066 0.000 1.094 75 D CA 0.337 54.382 54.000 0.075 0.000 0.897 75 D CB 0.876 41.696 40.800 0.034 0.000 1.200 75 D HN 0.327 nan 8.370 nan 0.000 0.429 76 I N 1.771 122.278 120.570 -0.106 0.000 2.797 76 I HA 0.179 4.348 4.170 -0.001 0.000 0.307 76 I C 0.619 176.630 176.117 -0.176 0.000 1.033 76 I CA -0.588 60.549 61.300 -0.271 0.000 1.071 76 I CB 1.567 39.024 38.000 -0.905 0.000 1.255 76 I HN 0.357 nan 8.210 nan 0.000 0.445 77 N N 1.598 120.205 118.700 -0.155 0.000 2.732 77 N HA -0.297 4.442 4.740 -0.001 0.000 0.250 77 N C -0.324 175.170 175.510 -0.026 0.000 1.097 77 N CA 0.851 53.849 53.050 -0.087 0.000 0.812 77 N CB -1.754 36.689 38.487 -0.074 0.000 1.148 77 N HN 0.633 nan 8.380 nan 0.000 0.572 78 Y N 1.652 121.891 120.300 -0.101 0.000 2.425 78 Y HA 0.235 4.784 4.550 -0.001 0.000 0.331 78 Y C 1.915 177.760 175.900 -0.092 0.000 1.157 78 Y CA 1.184 59.234 58.100 -0.084 0.000 1.372 78 Y CB 0.725 39.127 38.460 -0.097 0.000 1.253 78 Y HN 0.189 nan 8.280 nan 0.000 0.536 79 T N -0.196 113.786 114.554 -0.954 0.000 3.174 79 T HA 0.322 4.671 4.350 -0.001 0.000 0.252 79 T C 0.180 174.385 174.700 -0.826 0.000 0.984 79 T CA 0.386 62.096 62.100 -0.650 0.000 1.113 79 T CB -0.279 68.400 68.868 -0.316 0.000 1.088 79 T HN 0.713 nan 8.240 nan 0.000 0.442 80 S N -0.661 114.466 115.700 -0.954 0.000 2.595 80 S HA 0.627 5.096 4.470 -0.001 0.000 0.270 80 S C 0.109 174.558 174.600 -0.253 0.000 1.145 80 S CA 0.162 58.049 58.200 -0.521 0.000 0.825 80 S CB 1.156 64.229 63.200 -0.212 0.000 1.107 80 S HN 1.828 nan 8.310 nan 0.000 0.461 81 G N 0.906 109.730 108.800 0.040 0.000 2.508 81 G HA2 0.001 3.960 3.960 -0.001 0.000 0.220 81 G HA3 0.001 3.960 3.960 -0.001 0.000 0.220 81 G C -0.652 174.363 174.900 0.192 0.000 1.287 81 G CA -0.359 44.804 45.100 0.107 0.000 0.916 81 G HN 1.218 nan 8.290 nan 0.000 0.574 82 F N 2.283 122.386 119.950 0.254 0.000 2.506 82 F HA 0.430 4.956 4.527 -0.001 0.000 0.351 82 F C 1.940 177.926 175.800 0.311 0.000 1.136 82 F CA 0.272 58.425 58.000 0.256 0.000 1.298 82 F CB 0.496 39.602 39.000 0.177 0.000 1.145 82 F HN 0.449 nan 8.300 nan 0.000 0.593 83 R N 1.901 122.644 120.500 0.405 0.000 2.734 83 R HA 0.049 4.389 4.340 -0.001 0.000 0.266 83 R C 0.092 176.573 176.300 0.301 0.000 1.044 83 R CA -0.417 55.844 56.100 0.269 0.000 1.128 83 R CB 0.103 30.484 30.300 0.135 0.000 1.010 83 R HN 0.679 nan 8.270 nan 0.000 0.461 84 N N -0.587 118.262 118.700 0.248 0.000 2.443 84 N HA 0.024 4.764 4.740 -0.001 0.000 0.294 84 N C 0.080 175.662 175.510 0.120 0.000 1.289 84 N CA -0.577 52.579 53.050 0.178 0.000 0.966 84 N CB 0.364 38.933 38.487 0.137 0.000 1.122 84 N HN 0.487 nan 8.380 nan 0.000 0.569 85 S N -3.346 112.406 115.700 0.086 0.000 2.593 85 S HA 0.221 4.690 4.470 -0.001 0.000 0.236 85 S C -0.827 173.701 174.600 -0.120 0.000 0.991 85 S CA -0.683 57.516 58.200 -0.002 0.000 0.963 85 S CB -0.486 62.818 63.200 0.173 0.000 0.865 85 S HN 0.444 nan 8.310 nan 0.000 0.488 86 D N 3.042 123.421 120.400 -0.036 0.000 2.277 86 D HA 0.478 5.117 4.640 -0.001 0.000 0.249 86 D C 0.128 176.391 176.300 -0.061 0.000 1.134 86 D CA -0.009 54.015 54.000 0.041 0.000 0.863 86 D CB 0.734 41.563 40.800 0.048 0.000 1.143 86 D HN 0.143 nan 8.370 nan 0.000 0.458 87 R N 1.694 122.208 120.500 0.022 0.000 2.698 87 R HA 0.530 4.869 4.340 -0.001 0.000 0.275 87 R C -0.647 175.809 176.300 0.260 0.000 1.001 87 R CA -0.835 55.263 56.100 -0.003 0.000 0.896 87 R CB 2.062 32.249 30.300 -0.189 0.000 1.218 87 R HN 0.425 nan 8.270 nan 0.000 0.462 88 I N 1.971 122.674 120.570 0.221 0.000 2.412 88 I HA 0.392 4.561 4.170 -0.001 0.000 0.296 88 I C -1.026 175.291 176.117 0.334 0.000 0.987 88 I CA -0.963 60.544 61.300 0.344 0.000 1.180 88 I CB 1.134 39.303 38.000 0.282 0.000 1.340 88 I HN 0.387 nan 8.210 nan 0.000 0.455 89 L N 8.390 129.844 121.223 0.385 0.000 2.349 89 L HA 0.452 4.791 4.340 -0.001 0.000 0.278 89 L C -1.405 175.835 176.870 0.617 0.000 0.996 89 L CA -0.442 54.611 54.840 0.355 0.000 0.825 89 L CB 1.458 43.545 42.059 0.047 0.000 1.243 89 L HN 0.457 nan 8.230 nan 0.000 0.412 90 Y N 0.961 121.521 120.300 0.432 0.000 2.442 90 Y HA 0.832 5.382 4.550 -0.001 0.000 0.344 90 Y C -0.204 175.704 175.900 0.013 0.000 0.976 90 Y CA -1.462 56.813 58.100 0.292 0.000 1.040 90 Y CB 1.165 39.767 38.460 0.237 0.000 1.228 90 Y HN 0.510 nan 8.280 nan 0.000 0.451 91 S N 0.598 116.032 115.700 -0.443 0.000 2.713 91 S HA 0.330 4.799 4.470 -0.001 0.000 0.283 91 S C 0.890 174.959 174.600 -0.884 0.000 1.161 91 S CA -0.153 57.429 58.200 -1.030 0.000 0.999 91 S CB 1.249 63.516 63.200 -1.555 0.000 1.039 91 S HN 0.980 nan 8.310 nan 0.000 0.548 92 S N 0.160 115.355 115.700 -0.842 0.000 2.419 92 S HA -0.134 4.335 4.470 -0.001 0.000 0.233 92 S C 0.730 174.765 174.600 -0.943 0.000 1.016 92 S CA 1.040 58.773 58.200 -0.779 0.000 0.974 92 S CB -0.786 62.129 63.200 -0.476 0.000 0.786 92 S HN 0.902 nan 8.310 nan 0.000 0.492 93 D N -0.940 119.003 120.400 -0.760 0.000 2.525 93 D HA 0.100 4.740 4.640 -0.001 0.000 0.229 93 D C -0.542 175.569 176.300 -0.313 0.000 1.202 93 D CA -0.863 52.840 54.000 -0.494 0.000 0.828 93 D CB -1.414 39.234 40.800 -0.254 0.000 1.008 93 D HN 0.600 nan 8.370 nan 0.000 0.493 94 W N 0.206 121.489 121.300 -0.028 0.000 4.706 94 W HA -0.229 4.431 4.660 -0.000 0.000 0.366 94 W C -0.504 176.069 176.519 0.089 0.000 1.382 94 W CA -0.403 56.987 57.345 0.075 0.000 0.832 94 W CB -2.346 27.190 29.460 0.127 0.000 2.504 94 W HN 0.080 nan 8.180 nan 0.000 1.403 95 L N 1.700 122.983 121.223 0.101 0.000 2.375 95 L HA 0.621 4.960 4.340 -0.001 0.000 0.271 95 L C 0.935 178.058 176.870 0.421 0.000 1.107 95 L CA -0.887 54.106 54.840 0.255 0.000 0.806 95 L CB 0.621 42.879 42.059 0.331 0.000 1.146 95 L HN -0.060 nan 8.230 nan 0.000 0.447 96 I N 2.001 122.834 120.570 0.439 0.000 2.478 96 I HA 0.369 4.538 4.170 -0.001 0.000 0.287 96 I C -1.218 175.066 176.117 0.278 0.000 1.042 96 I CA -0.584 60.983 61.300 0.445 0.000 1.067 96 I CB 1.686 39.875 38.000 0.315 0.000 1.233 96 I HN 0.412 nan 8.210 nan 0.000 0.431 97 Y N 4.490 124.967 120.300 0.296 0.000 2.562 97 Y HA 0.595 5.144 4.550 -0.001 0.000 0.343 97 Y C -0.180 175.838 175.900 0.197 0.000 1.025 97 Y CA -0.990 57.225 58.100 0.192 0.000 1.082 97 Y CB 2.161 40.676 38.460 0.092 0.000 1.264 97 Y HN 0.501 nan 8.280 nan 0.000 0.478 98 K N -1.012 119.531 120.400 0.240 0.000 2.444 98 K HA 0.848 5.167 4.320 -0.001 0.000 0.252 98 K C -1.171 175.466 176.600 0.062 0.000 0.993 98 K CA -0.952 55.417 56.287 0.136 0.000 0.847 98 K CB 2.180 34.488 32.500 -0.319 0.000 1.340 98 K HN 0.488 nan 8.250 nan 0.000 0.446 99 T N -0.610 113.940 114.554 -0.006 0.000 2.912 99 T HA 0.428 4.777 4.350 -0.001 0.000 0.299 99 T C -0.379 174.260 174.700 -0.101 0.000 1.052 99 T CA -0.289 61.668 62.100 -0.239 0.000 0.996 99 T CB 1.382 69.891 68.868 -0.598 0.000 1.070 99 T HN 0.827 nan 8.240 nan 0.000 0.465 100 T N -0.354 114.121 114.554 -0.133 0.000 3.111 100 T HA 0.260 4.609 4.350 -0.001 0.000 0.284 100 T C -0.004 174.661 174.700 -0.059 0.000 0.983 100 T CA -0.007 62.078 62.100 -0.026 0.000 0.900 100 T CB -0.046 68.820 68.868 -0.004 0.000 1.132 100 T HN 0.623 nan 8.240 nan 0.000 0.531 101 D N 0.284 120.609 120.400 -0.126 0.000 2.957 101 D HA 0.133 4.772 4.640 -0.001 0.000 0.352 101 D C 0.180 176.476 176.300 -0.006 0.000 1.352 101 D CA -0.700 53.267 54.000 -0.056 0.000 0.831 101 D CB -1.141 39.621 40.800 -0.063 0.000 1.147 101 D HN 0.377 nan 8.370 nan 0.000 0.467 102 H N 1.088 120.036 119.070 -0.202 0.000 2.756 102 H HA -0.275 4.280 4.556 -0.001 0.000 0.315 102 H C -0.515 174.734 175.328 -0.133 0.000 1.210 102 H CA 1.103 57.024 56.048 -0.211 0.000 1.150 102 H CB -1.310 28.450 29.762 -0.004 0.000 1.463 102 H HN 0.490 nan 8.280 nan 0.000 0.427 103 Y N -2.553 117.619 120.300 -0.213 0.000 4.409 103 Y HA -0.365 4.184 4.550 -0.001 0.000 0.228 103 Y C 1.654 177.390 175.900 -0.272 0.000 1.108 103 Y CA 1.365 59.265 58.100 -0.334 0.000 1.955 103 Y CB -2.135 36.349 38.460 0.040 0.000 1.615 103 Y HN 0.506 nan 8.280 nan 0.000 0.665 104 Q N -0.010 119.702 119.800 -0.145 0.000 2.250 104 Q HA 0.067 4.406 4.340 -0.001 0.000 0.200 104 Q C 1.029 176.948 176.000 -0.135 0.000 0.941 104 Q CA 1.437 57.213 55.803 -0.044 0.000 0.872 104 Q CB 0.511 29.248 28.738 -0.001 0.000 0.965 104 Q HN 0.608 nan 8.270 nan 0.000 0.480 105 T N -1.976 112.354 114.554 -0.374 0.000 2.900 105 T HA 0.640 4.990 4.350 -0.001 0.000 0.303 105 T C -0.931 173.407 174.700 -0.604 0.000 1.142 105 T CA -0.809 61.129 62.100 -0.271 0.000 1.007 105 T CB 1.328 70.147 68.868 -0.082 0.000 1.156 105 T HN -0.060 nan 8.240 nan 0.000 0.490 106 F N 0.048 120.006 119.950 0.014 0.000 2.593 106 F HA 0.751 5.277 4.527 -0.001 0.000 0.320 106 F C 0.269 176.131 175.800 0.104 0.000 1.060 106 F CA -0.880 57.150 58.000 0.050 0.000 0.940 106 F CB 2.633 41.651 39.000 0.030 0.000 1.268 106 F HN 0.652 nan 8.300 nan 0.000 0.475 107 T N 0.916 115.651 114.554 0.302 0.000 2.881 107 T HA 0.248 4.598 4.350 -0.001 0.000 0.291 107 T C -0.713 173.960 174.700 -0.045 0.000 0.990 107 T CA -0.991 61.179 62.100 0.117 0.000 0.976 107 T CB 1.496 70.345 68.868 -0.031 0.000 0.970 107 T HN 0.533 nan 8.240 nan 0.000 0.438 108 K N 3.329 123.517 120.400 -0.353 0.000 2.451 108 K HA 0.219 4.538 4.320 -0.001 0.000 0.280 108 K C 0.782 177.156 176.600 -0.377 0.000 1.020 108 K CA -0.054 55.672 56.287 -0.936 0.000 1.008 108 K CB 0.225 32.214 32.500 -0.853 0.000 0.917 108 K HN 0.770 nan 8.250 nan 0.000 0.478 109 I N 0.310 120.715 120.570 -0.276 0.000 4.327 109 I HA 0.287 4.456 4.170 -0.001 0.000 0.331 109 I C -0.081 176.011 176.117 -0.040 0.000 1.348 109 I CA -0.647 60.591 61.300 -0.103 0.000 1.152 109 I CB 0.405 38.377 38.000 -0.047 0.000 1.151 109 I HN 0.349 nan 8.210 nan 0.000 0.410 110 R N 0.000 120.480 120.500 -0.033 0.000 2.786 110 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 110 R CA 0.000 56.121 56.100 0.034 0.000 0.921 110 R CB 0.000 30.360 30.300 0.100 0.000 0.687 110 R HN 0.000 nan 8.270 nan 0.000 0.535