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 2vlv_1_A DATA FIRST_RESID 12 DATA SEQUENCE AEVISVHSLE QWTMQIEEAN TAKKLVVIDF TASWCGPCRI MAPVFADLAK DATA SEQUENCE KFPNAVFLKV DVDELKPIAE QFSVEAMPTF LFMKEGDVKD RVVGAIKEEL DATA SEQUENCE TAKVGLHAAA Q 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 12 A HA 0.000 nan 4.320 nan 0.000 0.244 12 A C 0.000 177.530 177.584 -0.090 0.000 1.274 12 A CA 0.000 51.998 52.037 -0.065 0.000 0.836 12 A CB 0.000 18.966 19.000 -0.057 0.000 0.831 13 E N 0.169 120.333 120.200 -0.060 0.000 2.299 13 E HA 0.538 4.891 4.350 0.004 0.000 0.265 13 E C -0.766 175.813 176.600 -0.035 0.000 0.911 13 E CA -0.793 55.575 56.400 -0.055 0.000 0.789 13 E CB 2.259 31.947 29.700 -0.020 0.000 1.246 13 E HN 0.477 nan 8.360 nan 0.000 0.427 14 V N 2.584 122.487 119.914 -0.020 0.000 2.508 14 V HA 0.141 4.264 4.120 0.004 0.000 0.281 14 V C 0.441 176.582 176.094 0.078 0.000 1.041 14 V CA -0.009 62.331 62.300 0.066 0.000 1.016 14 V CB 0.127 32.039 31.823 0.148 0.000 0.984 14 V HN 0.441 nan 8.190 nan 0.000 0.478 15 I N 4.308 124.930 120.570 0.086 0.000 2.304 15 I HA 0.217 4.389 4.170 0.004 0.000 0.291 15 I C 0.564 176.690 176.117 0.015 0.000 1.018 15 I CA 0.267 61.593 61.300 0.044 0.000 1.260 15 I CB 1.123 39.138 38.000 0.025 0.000 1.390 15 I HN 0.521 nan 8.210 nan 0.000 0.475 16 S N 5.450 121.135 115.700 -0.025 0.000 2.499 16 S HA 0.317 4.790 4.470 0.004 0.000 0.275 16 S C -0.040 174.367 174.600 -0.321 0.000 1.257 16 S CA -0.568 57.527 58.200 -0.175 0.000 1.050 16 S CB 1.100 64.213 63.200 -0.146 0.000 0.937 16 S HN 0.320 nan 8.310 nan 0.000 0.490 17 V N 5.311 125.023 119.914 -0.336 0.000 2.347 17 V HA 0.273 4.396 4.120 0.004 0.000 0.280 17 V C 0.312 176.241 176.094 -0.274 0.000 1.021 17 V CA -0.503 61.684 62.300 -0.189 0.000 0.847 17 V CB 0.838 32.689 31.823 0.047 0.000 0.990 17 V HN 0.917 nan 8.190 nan 0.000 0.444 18 H N 2.375 121.487 119.070 0.070 0.000 2.755 18 H HA 0.316 4.875 4.556 0.004 0.000 0.273 18 H C 0.693 176.054 175.328 0.054 0.000 1.055 18 H CA 0.494 56.573 56.048 0.051 0.000 1.191 18 H CB 1.160 30.945 29.762 0.039 0.000 1.536 18 H HN 0.694 nan 8.280 nan 0.000 0.529 19 S N -0.722 115.071 115.700 0.155 0.000 2.596 19 S HA 0.287 4.760 4.470 0.004 0.000 0.270 19 S C 0.757 175.441 174.600 0.140 0.000 1.155 19 S CA -0.804 57.471 58.200 0.124 0.000 0.827 19 S CB 1.206 64.473 63.200 0.113 0.000 1.130 19 S HN 0.012 nan 8.310 nan 0.000 0.467 20 L N 0.900 122.191 121.223 0.113 0.000 2.083 20 L HA -0.031 4.312 4.340 0.004 0.000 0.209 20 L C 2.834 179.818 176.870 0.190 0.000 1.083 20 L CA 1.783 56.710 54.840 0.145 0.000 0.752 20 L CB -0.492 41.615 42.059 0.081 0.000 0.899 20 L HN 0.930 nan 8.230 nan 0.000 0.433 21 E N 0.117 120.395 120.200 0.130 0.000 2.058 21 E HA -0.280 4.073 4.350 0.004 0.000 0.194 21 E C 2.217 178.884 176.600 0.112 0.000 0.997 21 E CA 1.435 57.900 56.400 0.107 0.000 0.801 21 E CB 0.049 29.794 29.700 0.075 0.000 0.746 21 E HN 0.516 nan 8.360 nan 0.000 0.450 22 Q N -0.160 119.713 119.800 0.123 0.000 2.084 22 Q HA -0.186 4.156 4.340 0.004 0.000 0.202 22 Q C 1.934 178.004 176.000 0.117 0.000 0.978 22 Q CA 1.549 57.413 55.803 0.102 0.000 0.844 22 Q CB -0.398 28.402 28.738 0.103 0.000 0.898 22 Q HN 0.539 nan 8.270 nan 0.000 0.426 23 W N 1.372 122.676 121.300 0.006 0.000 2.333 23 W HA -0.226 4.435 4.660 0.002 0.000 0.316 23 W C 1.587 178.118 176.519 0.020 0.000 1.215 23 W CA 1.977 59.327 57.345 0.010 0.000 1.278 23 W CB -0.491 28.985 29.460 0.027 0.000 1.154 23 W HN 0.113 nan 8.180 nan 0.000 0.486 24 T N 1.808 116.436 114.554 0.124 0.000 2.684 24 T HA -0.328 4.024 4.350 0.004 0.000 0.267 24 T C 1.890 176.537 174.700 -0.089 0.000 1.036 24 T CA 2.270 64.379 62.100 0.015 0.000 1.148 24 T CB -0.682 68.255 68.868 0.115 0.000 0.863 24 T HN 0.266 nan 8.240 nan 0.000 0.436 25 M N 0.593 120.166 119.600 -0.045 0.000 2.086 25 M HA -0.159 4.324 4.480 0.004 0.000 0.261 25 M C 2.388 178.624 176.300 -0.106 0.000 1.067 25 M CA 1.537 56.806 55.300 -0.053 0.000 1.116 25 M CB -0.146 32.444 32.600 -0.015 0.000 1.348 25 M HN 0.059 nan 8.290 nan 0.000 0.407 26 Q N 0.412 120.120 119.800 -0.155 0.000 2.046 26 Q HA -0.125 4.217 4.340 0.004 0.000 0.200 26 Q C 2.106 177.942 176.000 -0.275 0.000 0.975 26 Q CA 1.398 57.084 55.803 -0.196 0.000 0.836 26 Q CB -0.460 28.152 28.738 -0.209 0.000 0.896 26 Q HN 0.553 nan 8.270 nan 0.000 0.428 27 I N 1.457 121.766 120.570 -0.434 0.000 2.202 27 I HA -0.247 3.925 4.170 0.004 0.000 0.242 27 I C 2.423 178.410 176.117 -0.217 0.000 1.091 27 I CA 1.523 62.570 61.300 -0.422 0.000 1.368 27 I CB -1.364 36.257 38.000 -0.632 0.000 1.058 27 I HN 0.410 nan 8.210 nan 0.000 0.410 28 E N 1.200 121.302 120.200 -0.163 0.000 2.106 28 E HA -0.227 4.126 4.350 0.004 0.000 0.192 28 E C 1.796 178.352 176.600 -0.073 0.000 0.984 28 E CA 1.230 57.578 56.400 -0.088 0.000 0.806 28 E CB -0.405 29.263 29.700 -0.054 0.000 0.750 28 E HN 0.535 nan 8.360 nan 0.000 0.458 29 E N 0.899 121.051 120.200 -0.081 0.000 2.106 29 E HA -0.130 4.222 4.350 0.004 0.000 0.192 29 E C 2.149 178.712 176.600 -0.061 0.000 0.984 29 E CA 1.014 57.377 56.400 -0.060 0.000 0.806 29 E CB -0.110 29.556 29.700 -0.055 0.000 0.750 29 E HN 0.442 nan 8.360 nan 0.000 0.458 30 A N 1.634 124.401 122.820 -0.088 0.000 1.898 30 A HA -0.194 4.128 4.320 0.004 0.000 0.216 30 A C 1.850 179.396 177.584 -0.063 0.000 1.181 30 A CA 1.390 53.378 52.037 -0.081 0.000 0.620 30 A CB -0.416 18.513 19.000 -0.119 0.000 0.819 30 A HN 0.127 nan 8.150 nan 0.000 0.442 31 N N -0.071 118.588 118.700 -0.068 0.000 2.166 31 N HA -0.102 4.641 4.740 0.004 0.000 0.186 31 N C 1.716 177.209 175.510 -0.028 0.000 1.019 31 N CA 1.922 54.946 53.050 -0.044 0.000 0.856 31 N CB -0.851 37.611 38.487 -0.041 0.000 0.993 31 N HN 0.498 nan 8.380 nan 0.000 0.426 32 T N 0.550 115.086 114.554 -0.029 0.000 2.746 32 T HA -0.044 4.309 4.350 0.004 0.000 0.267 32 T C 1.745 176.436 174.700 -0.015 0.000 1.039 32 T CA 1.376 63.465 62.100 -0.019 0.000 1.142 32 T CB -0.295 68.561 68.868 -0.019 0.000 0.866 32 T HN 0.342 nan 8.240 nan 0.000 0.444 33 A N 0.733 123.541 122.820 -0.019 0.000 2.235 33 A HA 0.143 4.466 4.320 0.004 0.000 0.208 33 A C 0.939 178.517 177.584 -0.009 0.000 1.172 33 A CA 0.331 52.360 52.037 -0.012 0.000 0.786 33 A CB -0.447 18.545 19.000 -0.014 0.000 0.804 33 A HN 0.560 nan 8.150 nan 0.000 0.479 34 K N -0.659 119.733 120.400 -0.013 0.000 3.071 34 K HA -0.206 4.117 4.320 0.004 0.000 0.265 34 K C -0.362 176.233 176.600 -0.007 0.000 1.060 34 K CA 1.378 57.660 56.287 -0.008 0.000 0.767 34 K CB -1.653 30.847 32.500 -0.000 0.000 1.241 34 K HN 0.885 nan 8.250 nan 0.000 0.486 35 K N 0.130 120.520 120.400 -0.017 0.000 2.156 35 K HA 0.489 4.812 4.320 0.004 0.000 0.250 35 K C -0.001 176.577 176.600 -0.037 0.000 0.955 35 K CA -1.224 55.054 56.287 -0.015 0.000 0.855 35 K CB 1.472 33.968 32.500 -0.007 0.000 1.101 35 K HN 0.009 nan 8.250 nan 0.000 0.434 36 L N 2.001 123.204 121.223 -0.033 0.000 2.525 36 L HA 0.061 4.403 4.340 0.004 0.000 0.278 36 L C -1.019 175.765 176.870 -0.144 0.000 1.218 36 L CA 0.320 55.121 54.840 -0.065 0.000 0.878 36 L CB 0.768 42.805 42.059 -0.036 0.000 1.127 36 L HN 0.476 nan 8.230 nan 0.000 0.492 37 V N 5.958 125.766 119.914 -0.177 0.000 2.417 37 V HA 0.465 4.587 4.120 0.004 0.000 0.291 37 V C -0.375 175.507 176.094 -0.352 0.000 1.024 37 V CA -0.712 61.435 62.300 -0.254 0.000 0.861 37 V CB 1.653 33.345 31.823 -0.217 0.000 0.985 37 V HN 0.542 nan 8.190 nan 0.000 0.436 38 V N 6.427 126.025 119.914 -0.526 0.000 2.409 38 V HA 0.542 4.664 4.120 0.004 0.000 0.291 38 V C -0.364 175.587 176.094 -0.239 0.000 1.020 38 V CA -0.395 61.532 62.300 -0.622 0.000 0.848 38 V CB 1.582 32.797 31.823 -1.014 0.000 0.990 38 V HN 0.714 nan 8.190 nan 0.000 0.430 39 I N 3.637 124.079 120.570 -0.213 0.000 2.362 39 I HA 0.384 4.557 4.170 0.004 0.000 0.289 39 I C -0.366 175.547 176.117 -0.340 0.000 0.994 39 I CA -0.317 60.849 61.300 -0.222 0.000 1.158 39 I CB 1.723 39.526 38.000 -0.329 0.000 1.315 39 I HN 0.486 nan 8.210 nan 0.000 0.451 40 D N 6.748 126.831 120.400 -0.530 0.000 2.365 40 D HA 0.216 4.859 4.640 0.004 0.000 0.237 40 D C -0.892 175.002 176.300 -0.678 0.000 1.190 40 D CA -0.179 53.334 54.000 -0.811 0.000 0.867 40 D CB 0.339 40.376 40.800 -1.271 0.000 1.050 40 D HN 0.111 nan 8.370 nan 0.000 0.491 41 F N 2.642 122.301 119.950 -0.485 0.000 2.444 41 F HA 0.278 4.809 4.527 0.007 0.000 0.360 41 F C 1.255 176.819 175.800 -0.392 0.000 1.106 41 F CA -0.058 57.736 58.000 -0.343 0.000 1.170 41 F CB 1.443 40.287 39.000 -0.261 0.000 1.113 41 F HN 0.107 nan 8.300 nan 0.000 0.521 42 T N 2.292 116.736 114.554 -0.183 0.000 2.887 42 T HA 0.898 5.250 4.350 0.004 0.000 0.292 42 T C -1.405 173.141 174.700 -0.257 0.000 1.087 42 T CA -0.651 61.294 62.100 -0.259 0.000 1.009 42 T CB 1.460 70.170 68.868 -0.263 0.000 1.203 42 T HN 0.698 nan 8.240 nan 0.000 0.518 43 A N 0.684 123.260 122.820 -0.407 0.000 2.486 43 A HA 0.606 4.929 4.320 0.004 0.000 0.300 43 A C 1.026 178.286 177.584 -0.541 0.000 1.048 43 A CA 0.084 51.786 52.037 -0.558 0.000 0.696 43 A CB 1.210 19.544 19.000 -1.110 0.000 1.278 43 A HN 1.071 nan 8.150 nan 0.000 0.405 44 S N 1.103 116.614 115.700 -0.314 0.000 2.399 44 S HA -0.152 4.320 4.470 0.004 0.000 0.231 44 S C 1.458 176.008 174.600 -0.083 0.000 1.022 44 S CA 1.628 59.753 58.200 -0.125 0.000 0.983 44 S CB -0.568 62.645 63.200 0.022 0.000 0.803 44 S HN 1.127 nan 8.310 nan 0.000 0.480 45 W N 0.537 121.840 121.300 0.005 0.000 2.905 45 W HA 0.391 5.054 4.660 0.004 0.000 0.251 45 W C 0.626 177.147 176.519 0.004 0.000 1.305 45 W CA -0.734 56.613 57.345 0.004 0.000 1.465 45 W CB -1.216 28.245 29.460 0.002 0.000 1.122 45 W HN 0.287 nan 8.180 nan 0.000 0.659 46 C N 3.922 122.941 119.300 -0.469 0.000 2.349 46 C HA 0.509 4.972 4.460 0.004 0.000 0.348 46 C C 2.236 177.138 174.990 -0.145 0.000 1.223 46 C CA 0.587 59.363 59.018 -0.402 0.000 1.746 46 C CB -0.160 27.098 27.740 -0.803 0.000 2.360 46 C HN 0.500 nan 8.230 nan 0.000 0.533 47 G N 6.855 115.649 108.800 -0.011 0.000 2.480 47 G HA2 -0.132 3.830 3.960 0.004 0.000 0.216 47 G HA3 -0.132 3.830 3.960 0.004 0.000 0.216 47 G C -0.634 174.262 174.900 -0.006 0.000 1.200 47 G CA 1.088 46.195 45.100 0.011 0.000 0.782 47 G HN 0.626 nan 8.290 nan 0.000 0.554 48 P HA -0.079 nan 4.420 nan 0.000 0.217 48 P C 1.872 179.168 177.300 -0.006 0.000 1.148 48 P CA 1.044 64.147 63.100 0.006 0.000 0.828 48 P CB -0.168 31.537 31.700 0.007 0.000 0.783 49 C N -1.140 118.115 119.300 -0.075 0.000 2.429 49 C HA -0.090 4.372 4.460 0.004 0.000 0.277 49 C C 2.663 177.631 174.990 -0.037 0.000 1.262 49 C CA 0.751 59.709 59.018 -0.099 0.000 1.733 49 C CB -1.520 26.094 27.740 -0.210 0.000 2.010 49 C HN 0.272 nan 8.230 nan 0.000 0.483 50 R N 0.487 120.968 120.500 -0.031 0.000 2.096 50 R HA -0.063 4.280 4.340 0.004 0.000 0.235 50 R C 2.035 178.353 176.300 0.029 0.000 1.127 50 R CA 1.127 57.227 56.100 0.000 0.000 0.968 50 R CB -0.282 30.019 30.300 0.002 0.000 0.861 50 R HN 0.431 nan 8.270 nan 0.000 0.440 51 I N 0.604 121.195 120.570 0.035 0.000 2.226 51 I HA -0.227 3.946 4.170 0.004 0.000 0.245 51 I C 2.092 178.255 176.117 0.077 0.000 1.100 51 I CA 1.490 62.821 61.300 0.052 0.000 1.374 51 I CB -0.570 37.460 38.000 0.051 0.000 1.057 51 I HN 0.208 nan 8.210 nan 0.000 0.413 52 M N -0.024 119.641 119.600 0.108 0.000 2.506 52 M HA 0.081 4.563 4.480 0.004 0.000 0.260 52 M C 2.391 178.809 176.300 0.195 0.000 1.104 52 M CA 0.603 56.010 55.300 0.178 0.000 1.112 52 M CB -1.236 31.566 32.600 0.337 0.000 1.401 52 M HN 0.162 nan 8.290 nan 0.000 0.473 53 A N 2.138 125.041 122.820 0.137 0.000 1.873 53 A HA -0.134 4.189 4.320 0.004 0.000 0.218 53 A C -0.169 177.509 177.584 0.156 0.000 1.193 53 A CA 1.785 53.910 52.037 0.146 0.000 0.629 53 A CB -2.116 16.933 19.000 0.081 0.000 0.826 53 A HN 0.338 nan 8.150 nan 0.000 0.447 54 P HA -0.085 nan 4.420 nan 0.000 0.217 54 P C 1.611 178.952 177.300 0.067 0.000 1.150 54 P CA 1.506 64.647 63.100 0.068 0.000 0.832 54 P CB -0.299 31.428 31.700 0.045 0.000 0.787 55 V N -0.564 119.404 119.914 0.091 0.000 2.343 55 V HA -0.222 3.901 4.120 0.004 0.000 0.247 55 V C 2.459 178.607 176.094 0.090 0.000 1.051 55 V CA 1.727 64.070 62.300 0.072 0.000 1.036 55 V CB -1.477 30.385 31.823 0.065 0.000 0.654 55 V HN -0.052 nan 8.190 nan 0.000 0.451 56 F N 1.337 121.287 119.950 -0.000 0.000 2.146 56 F HA -0.072 4.456 4.527 0.002 0.000 0.298 56 F C 2.308 178.074 175.800 -0.057 0.000 1.096 56 F CA 1.221 59.235 58.000 0.023 0.000 1.275 56 F CB -0.557 38.541 39.000 0.164 0.000 1.008 56 F HN 0.066 nan 8.300 nan 0.000 0.480 57 A N -0.393 122.438 122.820 0.018 0.000 1.933 57 A HA -0.235 4.088 4.320 0.004 0.000 0.218 57 A C 1.890 179.346 177.584 -0.214 0.000 1.175 57 A CA 1.980 53.945 52.037 -0.120 0.000 0.628 57 A CB -1.216 17.779 19.000 -0.007 0.000 0.814 57 A HN 0.500 nan 8.150 nan 0.000 0.444 58 D N -0.229 120.088 120.400 -0.138 0.000 2.097 58 D HA -0.134 4.509 4.640 0.004 0.000 0.195 58 D C 1.794 177.973 176.300 -0.203 0.000 0.989 58 D CA 1.311 55.230 54.000 -0.135 0.000 0.827 58 D CB -0.205 40.557 40.800 -0.064 0.000 0.966 58 D HN 0.409 nan 8.370 nan 0.000 0.456 59 L N 0.033 121.110 121.223 -0.243 0.000 2.083 59 L HA -0.104 4.239 4.340 0.004 0.000 0.209 59 L C 2.595 179.068 176.870 -0.662 0.000 1.083 59 L CA 1.043 55.745 54.840 -0.231 0.000 0.752 59 L CB -0.493 41.498 42.059 -0.112 0.000 0.899 59 L HN 0.120 nan 8.230 nan 0.000 0.433 60 A N 0.162 122.241 122.820 -1.234 0.000 1.933 60 A HA -0.219 4.104 4.320 0.004 0.000 0.218 60 A C 2.312 179.555 177.584 -0.569 0.000 1.175 60 A CA 1.656 52.821 52.037 -1.454 0.000 0.628 60 A CB -0.300 18.051 19.000 -1.081 0.000 0.814 60 A HN 0.344 nan 8.150 nan 0.000 0.444 61 K N -0.261 119.914 120.400 -0.375 0.000 2.097 61 K HA -0.076 4.246 4.320 0.004 0.000 0.205 61 K C 1.862 178.336 176.600 -0.211 0.000 1.050 61 K CA 1.439 57.592 56.287 -0.224 0.000 0.938 61 K CB -0.123 32.274 32.500 -0.172 0.000 0.718 61 K HN 0.394 nan 8.250 nan 0.000 0.442 62 K N -0.212 120.041 120.400 -0.244 0.000 2.366 62 K HA 0.000 4.323 4.320 0.004 0.000 0.198 62 K C -0.035 176.207 176.600 -0.597 0.000 1.044 62 K CA 0.665 56.725 56.287 -0.377 0.000 0.973 62 K CB 0.251 32.528 32.500 -0.371 0.000 0.767 62 K HN 0.013 nan 8.250 nan 0.000 0.475 63 F N 0.829 120.720 119.950 -0.099 0.000 2.622 63 F HA 0.211 4.740 4.527 0.003 0.000 0.338 63 F C -1.897 173.940 175.800 0.062 0.000 1.334 63 F CA -1.999 56.021 58.000 0.034 0.000 1.179 63 F CB 1.504 40.616 39.000 0.186 0.000 1.471 63 F HN -0.121 nan 8.300 nan 0.000 0.576 64 P HA -0.073 nan 4.420 nan 0.000 0.230 64 P C 0.785 178.150 177.300 0.109 0.000 1.158 64 P CA 1.038 64.182 63.100 0.073 0.000 0.769 64 P CB 0.408 32.111 31.700 0.005 0.000 0.807 65 N N 0.064 118.850 118.700 0.143 0.000 2.457 65 N HA 0.030 4.773 4.740 0.004 0.000 0.180 65 N C 0.883 176.464 175.510 0.118 0.000 1.050 65 N CA 0.414 53.534 53.050 0.116 0.000 0.906 65 N CB -0.244 38.312 38.487 0.115 0.000 0.968 65 N HN 0.173 nan 8.380 nan 0.000 0.445 66 A N -0.097 122.834 122.820 0.185 0.000 2.311 66 A HA 0.629 4.952 4.320 0.004 0.000 0.334 66 A C -0.385 177.277 177.584 0.129 0.000 1.139 66 A CA -0.547 51.550 52.037 0.098 0.000 0.830 66 A CB 1.311 20.325 19.000 0.022 0.000 1.234 66 A HN -0.081 nan 8.150 nan 0.000 0.483 67 V N 1.414 121.309 119.914 -0.032 0.000 2.370 67 V HA 0.377 4.500 4.120 0.004 0.000 0.279 67 V C -1.133 174.895 176.094 -0.109 0.000 1.029 67 V CA -0.052 62.249 62.300 0.003 0.000 0.870 67 V CB 0.409 32.197 31.823 -0.057 0.000 0.984 67 V HN 0.626 nan 8.190 nan 0.000 0.451 68 F N 5.517 125.410 119.950 -0.096 0.000 2.388 68 F HA 0.606 5.135 4.527 0.004 0.000 0.358 68 F C 0.091 175.921 175.800 0.051 0.000 1.122 68 F CA -0.473 57.470 58.000 -0.094 0.000 1.056 68 F CB 1.160 39.927 39.000 -0.388 0.000 1.155 68 F HN 0.209 nan 8.300 nan 0.000 0.461 69 L N 3.409 124.771 121.223 0.231 0.000 2.334 69 L HA 0.574 4.916 4.340 0.004 0.000 0.273 69 L C -0.432 176.507 176.870 0.114 0.000 1.013 69 L CA -1.056 53.858 54.840 0.123 0.000 0.816 69 L CB 2.250 44.303 42.059 -0.009 0.000 1.278 69 L HN 0.449 nan 8.230 nan 0.000 0.431 70 K N 1.741 122.150 120.400 0.015 0.000 2.413 70 K HA 0.631 4.954 4.320 0.004 0.000 0.257 70 K C -1.639 174.843 176.600 -0.196 0.000 0.946 70 K CA -0.472 55.745 56.287 -0.116 0.000 0.823 70 K CB 1.850 34.330 32.500 -0.034 0.000 1.109 70 K HN 0.338 nan 8.250 nan 0.000 0.427 71 V N 3.866 123.595 119.914 -0.309 0.000 2.444 71 V HA 0.180 4.303 4.120 0.004 0.000 0.294 71 V C -0.685 175.309 176.094 -0.166 0.000 1.022 71 V CA -0.931 61.211 62.300 -0.264 0.000 0.850 71 V CB 1.605 33.169 31.823 -0.433 0.000 0.992 71 V HN 0.816 nan 8.190 nan 0.000 0.426 72 D N 3.496 123.850 120.400 -0.077 0.000 2.316 72 D HA 0.127 4.770 4.640 0.004 0.000 0.245 72 D C 1.175 177.491 176.300 0.026 0.000 1.171 72 D CA -0.178 53.806 54.000 -0.026 0.000 0.856 72 D CB 2.165 42.975 40.800 0.017 0.000 1.090 72 D HN 0.448 nan 8.370 nan 0.000 0.476 73 V N 1.679 121.620 119.914 0.045 0.000 2.720 73 V HA -0.137 3.985 4.120 0.004 0.000 0.256 73 V C 1.205 177.343 176.094 0.072 0.000 1.082 73 V CA 1.290 63.638 62.300 0.081 0.000 1.101 73 V CB -0.172 31.693 31.823 0.069 0.000 0.693 73 V HN 0.390 nan 8.190 nan 0.000 0.479 74 D N 0.110 120.563 120.400 0.088 0.000 2.249 74 D HA -0.057 4.586 4.640 0.004 0.000 0.205 74 D C 2.065 178.406 176.300 0.068 0.000 0.962 74 D CA 1.342 55.401 54.000 0.098 0.000 0.860 74 D CB 0.359 41.249 40.800 0.151 0.000 0.955 74 D HN 0.718 nan 8.370 nan 0.000 0.505 75 E N 0.052 120.291 120.200 0.064 0.000 2.086 75 E HA 0.047 4.399 4.350 0.004 0.000 0.190 75 E C 0.537 177.162 176.600 0.042 0.000 0.975 75 E CA 0.338 56.776 56.400 0.063 0.000 0.813 75 E CB 0.409 30.165 29.700 0.094 0.000 0.768 75 E HN 0.096 nan 8.360 nan 0.000 0.457 76 L N 1.754 122.992 121.223 0.024 0.000 2.679 76 L HA 0.273 4.616 4.340 0.004 0.000 0.238 76 L C 0.783 177.635 176.870 -0.030 0.000 1.330 76 L CA -0.306 54.526 54.840 -0.013 0.000 0.935 76 L CB 0.879 42.912 42.059 -0.044 0.000 1.243 76 L HN 0.004 nan 8.230 nan 0.000 0.484 77 K N 0.794 121.181 120.400 -0.021 0.000 2.063 77 K HA -0.135 4.187 4.320 0.004 0.000 0.208 77 K C -0.663 175.892 176.600 -0.075 0.000 1.048 77 K CA 1.309 57.577 56.287 -0.032 0.000 0.928 77 K CB -0.685 31.803 32.500 -0.019 0.000 0.713 77 K HN 0.354 nan 8.250 nan 0.000 0.442 78 P HA -0.161 nan 4.420 nan 0.000 0.216 78 P C 1.226 178.400 177.300 -0.210 0.000 1.150 78 P CA 1.080 64.099 63.100 -0.135 0.000 0.837 78 P CB 0.007 31.634 31.700 -0.121 0.000 0.786 79 I N -0.582 119.839 120.570 -0.249 0.000 2.286 79 I HA -0.114 4.059 4.170 0.004 0.000 0.245 79 I C 2.264 178.309 176.117 -0.120 0.000 1.104 79 I CA 1.293 62.388 61.300 -0.342 0.000 1.397 79 I CB -1.992 35.631 38.000 -0.628 0.000 1.072 79 I HN -0.097 nan 8.210 nan 0.000 0.417 80 A N 0.895 123.684 122.820 -0.051 0.000 1.883 80 A HA -0.227 4.095 4.320 0.004 0.000 0.217 80 A C 2.272 179.731 177.584 -0.207 0.000 1.186 80 A CA 1.827 53.767 52.037 -0.162 0.000 0.624 80 A CB -0.711 18.245 19.000 -0.074 0.000 0.822 80 A HN 0.474 nan 8.150 nan 0.000 0.444 81 E N -0.876 119.226 120.200 -0.164 0.000 2.077 81 E HA -0.243 4.109 4.350 0.004 0.000 0.193 81 E C 2.241 178.716 176.600 -0.208 0.000 0.989 81 E CA 1.196 57.503 56.400 -0.155 0.000 0.800 81 E CB -0.184 29.443 29.700 -0.122 0.000 0.746 81 E HN 0.801 nan 8.360 nan 0.000 0.452 82 Q N 0.065 119.680 119.800 -0.308 0.000 2.112 82 Q HA -0.191 4.152 4.340 0.004 0.000 0.206 82 Q C 1.057 176.727 176.000 -0.550 0.000 0.987 82 Q CA 1.574 57.083 55.803 -0.491 0.000 0.858 82 Q CB -0.050 28.244 28.738 -0.740 0.000 0.905 82 Q HN 0.314 nan 8.270 nan 0.000 0.420 83 F N -0.113 119.729 119.950 -0.180 0.000 2.641 83 F HA 0.268 4.798 4.527 0.004 0.000 0.302 83 F C 0.375 176.044 175.800 -0.219 0.000 1.098 83 F CA -0.256 57.629 58.000 -0.191 0.000 1.318 83 F CB 0.714 39.559 39.000 -0.258 0.000 1.035 83 F HN -0.185 nan 8.300 nan 0.000 0.551 84 S N 0.705 116.353 115.700 -0.087 0.000 3.628 84 S HA -0.143 4.329 4.470 0.004 0.000 0.373 84 S C -0.123 174.402 174.600 -0.125 0.000 0.968 84 S CA -0.070 58.076 58.200 -0.090 0.000 1.215 84 S CB -1.838 61.333 63.200 -0.049 0.000 0.912 84 S HN 0.094 nan 8.310 nan 0.000 0.495 85 V N 1.942 121.728 119.914 -0.213 0.000 2.368 85 V HA 0.292 4.415 4.120 0.004 0.000 0.266 85 V C 0.994 176.997 176.094 -0.151 0.000 1.045 85 V CA -0.069 62.071 62.300 -0.267 0.000 0.899 85 V CB 1.352 32.827 31.823 -0.579 0.000 1.006 85 V HN 0.452 nan 8.190 nan 0.000 0.470 86 E N 2.794 122.939 120.200 -0.091 0.000 2.606 86 E HA 0.333 4.686 4.350 0.004 0.000 0.224 86 E C 0.421 177.017 176.600 -0.007 0.000 0.930 86 E CA 0.157 56.537 56.400 -0.034 0.000 1.125 86 E CB 1.749 31.436 29.700 -0.022 0.000 1.123 86 E HN 0.664 nan 8.360 nan 0.000 0.522 87 A N 1.152 123.951 122.820 -0.035 0.000 2.350 87 A HA 0.827 5.149 4.320 0.004 0.000 0.324 87 A C -0.419 177.127 177.584 -0.064 0.000 1.118 87 A CA -0.390 51.635 52.037 -0.021 0.000 0.783 87 A CB 1.004 19.996 19.000 -0.013 0.000 1.236 87 A HN 0.038 nan 8.150 nan 0.000 0.457 88 M N 3.131 122.688 119.600 -0.072 0.000 2.446 88 M HA 0.418 4.901 4.480 0.004 0.000 0.294 88 M C -2.643 173.571 176.300 -0.143 0.000 1.158 88 M CA -1.741 53.467 55.300 -0.153 0.000 0.899 88 M CB 3.177 35.643 32.600 -0.223 0.000 1.687 88 M HN 0.489 nan 8.290 nan 0.000 0.455 89 P HA 0.212 nan 4.420 nan 0.000 0.279 89 P C -1.046 176.010 177.300 -0.407 0.000 1.239 89 P CA -0.210 62.657 63.100 -0.390 0.000 0.789 89 P CB 0.791 32.168 31.700 -0.538 0.000 0.933 90 T N 3.259 117.553 114.554 -0.433 0.000 2.779 90 T HA 0.496 4.849 4.350 0.004 0.000 0.280 90 T C -0.560 173.902 174.700 -0.396 0.000 0.987 90 T CA -0.057 61.885 62.100 -0.264 0.000 0.966 90 T CB -0.012 68.780 68.868 -0.127 0.000 0.933 90 T HN 0.103 nan 8.240 nan 0.000 0.442 91 F N 3.314 123.292 119.950 0.048 0.000 2.388 91 F HA 0.580 5.109 4.527 0.003 0.000 0.358 91 F C -0.065 175.742 175.800 0.012 0.000 1.122 91 F CA -1.075 56.909 58.000 -0.026 0.000 1.056 91 F CB 0.960 39.955 39.000 -0.009 0.000 1.155 91 F HN 0.260 nan 8.300 nan 0.000 0.461 92 L N 4.368 125.621 121.223 0.049 0.000 2.317 92 L HA 0.631 4.973 4.340 0.004 0.000 0.281 92 L C -1.404 175.348 176.870 -0.197 0.000 1.024 92 L CA -0.398 54.453 54.840 0.019 0.000 0.810 92 L CB 0.722 42.780 42.059 -0.000 0.000 1.240 92 L HN 0.337 nan 8.230 nan 0.000 0.427 93 F N 5.522 125.406 119.950 -0.109 0.000 2.427 93 F HA 0.643 5.174 4.527 0.006 0.000 0.346 93 F C 0.036 175.715 175.800 -0.202 0.000 1.120 93 F CA -0.415 57.471 58.000 -0.189 0.000 1.033 93 F CB 1.440 40.255 39.000 -0.308 0.000 1.126 93 F HN 0.248 nan 8.300 nan 0.000 0.462 94 M N 3.538 123.105 119.600 -0.056 0.000 2.518 94 M HA 0.487 4.969 4.480 0.004 0.000 0.300 94 M C -1.074 175.196 176.300 -0.050 0.000 1.175 94 M CA -0.878 54.392 55.300 -0.050 0.000 0.890 94 M CB 3.244 35.812 32.600 -0.054 0.000 1.710 94 M HN 0.489 nan 8.290 nan 0.000 0.453 95 K N 1.639 122.024 120.400 -0.025 0.000 2.581 95 K HA 0.286 4.609 4.320 0.004 0.000 0.249 95 K C -1.010 175.588 176.600 -0.003 0.000 0.966 95 K CA -0.183 56.092 56.287 -0.020 0.000 0.811 95 K CB 1.337 33.831 32.500 -0.011 0.000 1.223 95 K HN 0.799 nan 8.250 nan 0.000 0.438 96 E N 2.235 122.431 120.200 -0.007 0.000 2.360 96 E HA -0.288 4.065 4.350 0.004 0.000 0.238 96 E C 0.528 177.141 176.600 0.021 0.000 1.186 96 E CA 0.910 57.312 56.400 0.003 0.000 0.719 96 E CB -1.359 28.344 29.700 0.005 0.000 1.236 96 E HN 1.132 nan 8.360 nan 0.000 0.386 97 G N -0.431 108.390 108.800 0.035 0.000 2.217 97 G HA2 -0.265 3.697 3.960 0.004 0.000 0.246 97 G HA3 -0.265 3.697 3.960 0.004 0.000 0.246 97 G C -0.234 174.722 174.900 0.093 0.000 0.990 97 G CA 0.191 45.334 45.100 0.072 0.000 0.627 97 G HN 0.351 nan 8.290 nan 0.000 0.522 98 D N 0.626 121.064 120.400 0.064 0.000 2.217 98 D HA 0.507 5.150 4.640 0.004 0.000 0.243 98 D C 0.463 176.794 176.300 0.051 0.000 1.054 98 D CA -0.378 53.660 54.000 0.063 0.000 0.838 98 D CB 2.163 42.986 40.800 0.039 0.000 1.162 98 D HN 0.105 nan 8.370 nan 0.000 0.472 99 V N 3.709 123.665 119.914 0.071 0.000 2.521 99 V HA -0.006 4.117 4.120 0.004 0.000 0.286 99 V C 1.485 177.577 176.094 -0.004 0.000 1.034 99 V CA 0.231 62.552 62.300 0.036 0.000 1.045 99 V CB 0.917 32.782 31.823 0.068 0.000 0.974 99 V HN 0.391 nan 8.190 nan 0.000 0.480 100 K N 2.106 122.470 120.400 -0.060 0.000 2.335 100 K HA 0.306 4.628 4.320 0.004 0.000 0.195 100 K C 0.210 176.677 176.600 -0.221 0.000 1.058 100 K CA 0.327 56.512 56.287 -0.170 0.000 0.988 100 K CB 0.431 32.717 32.500 -0.356 0.000 0.880 100 K HN 0.737 nan 8.250 nan 0.000 0.513 101 D N -0.701 119.619 120.400 -0.134 0.000 2.755 101 D HA 0.233 4.876 4.640 0.004 0.000 0.277 101 D C -1.489 174.905 176.300 0.156 0.000 1.261 101 D CA -0.446 53.499 54.000 -0.091 0.000 0.759 101 D CB 1.876 42.422 40.800 -0.423 0.000 1.279 101 D HN -0.165 nan 8.370 nan 0.000 0.420 102 R N 1.035 121.628 120.500 0.156 0.000 2.584 102 R HA 0.611 4.953 4.340 0.004 0.000 0.276 102 R C -1.886 174.559 176.300 0.240 0.000 1.046 102 R CA -0.642 55.603 56.100 0.241 0.000 0.906 102 R CB 1.743 32.117 30.300 0.124 0.000 1.215 102 R HN 0.163 nan 8.270 nan 0.000 0.449 103 V N 4.420 124.547 119.914 0.354 0.000 2.487 103 V HA 0.445 4.568 4.120 0.004 0.000 0.298 103 V C -0.597 175.680 176.094 0.305 0.000 1.028 103 V CA -0.730 61.768 62.300 0.329 0.000 0.860 103 V CB 1.931 34.006 31.823 0.420 0.000 0.991 103 V HN 0.480 nan 8.190 nan 0.000 0.427 104 V N 4.391 124.419 119.914 0.191 0.000 2.409 104 V HA 0.966 5.088 4.120 0.004 0.000 0.291 104 V C 0.568 176.737 176.094 0.124 0.000 1.020 104 V CA 0.466 62.837 62.300 0.119 0.000 0.848 104 V CB 0.803 32.663 31.823 0.062 0.000 0.990 104 V HN 1.340 nan 8.190 nan 0.000 0.430 105 G N 4.150 113.019 108.800 0.114 0.000 2.592 105 G HA2 0.270 4.233 3.960 0.004 0.000 0.684 105 G HA3 0.270 4.233 3.960 0.004 0.000 0.684 105 G C -0.027 174.991 174.900 0.196 0.000 1.291 105 G CA -0.264 44.903 45.100 0.111 0.000 0.891 105 G HN 1.612 nan 8.290 nan 0.000 0.544 106 A N 0.057 122.964 122.820 0.145 0.000 3.077 106 A HA 0.598 4.921 4.320 0.004 0.000 0.255 106 A C 0.673 178.330 177.584 0.121 0.000 1.728 106 A CA 0.013 52.146 52.037 0.159 0.000 1.383 106 A CB -0.918 18.145 19.000 0.106 0.000 1.097 106 A HN 0.934 nan 8.150 nan 0.000 0.634 107 I N 1.015 121.663 120.570 0.131 0.000 2.313 107 I HA 0.124 4.297 4.170 0.004 0.000 0.286 107 I C 0.939 177.083 176.117 0.046 0.000 1.091 107 I CA -0.357 60.991 61.300 0.081 0.000 1.216 107 I CB 0.955 39.004 38.000 0.082 0.000 1.434 107 I HN 0.440 nan 8.210 nan 0.000 0.487 108 K N 3.870 124.291 120.400 0.034 0.000 2.057 108 K HA -0.175 4.148 4.320 0.004 0.000 0.207 108 K C 1.949 178.554 176.600 0.009 0.000 1.049 108 K CA 1.431 57.725 56.287 0.012 0.000 0.931 108 K CB 0.040 32.554 32.500 0.024 0.000 0.714 108 K HN 0.654 nan 8.250 nan 0.000 0.440 109 E N 1.598 121.809 120.200 0.018 0.000 2.106 109 E HA -0.241 4.112 4.350 0.004 0.000 0.192 109 E C 1.827 178.435 176.600 0.013 0.000 0.984 109 E CA 1.294 57.704 56.400 0.016 0.000 0.806 109 E CB -0.193 29.517 29.700 0.016 0.000 0.750 109 E HN 0.410 nan 8.360 nan 0.000 0.458 110 E N 0.453 120.664 120.200 0.018 0.000 2.072 110 E HA -0.144 4.209 4.350 0.004 0.000 0.191 110 E C 2.303 178.917 176.600 0.023 0.000 0.985 110 E CA 0.710 57.121 56.400 0.018 0.000 0.801 110 E CB -0.030 29.692 29.700 0.037 0.000 0.750 110 E HN 0.218 nan 8.360 nan 0.000 0.452 111 L N 0.937 122.170 121.223 0.017 0.000 2.017 111 L HA -0.159 4.183 4.340 0.004 0.000 0.208 111 L C 2.268 179.171 176.870 0.056 0.000 1.073 111 L CA 2.173 57.022 54.840 0.015 0.000 0.745 111 L CB -0.891 41.033 42.059 -0.225 0.000 0.894 111 L HN 0.089 nan 8.230 nan 0.000 0.432 112 T N 0.016 114.585 114.554 0.026 0.000 2.684 112 T HA -0.177 4.175 4.350 0.004 0.000 0.267 112 T C 1.910 176.628 174.700 0.030 0.000 1.036 112 T CA 1.476 63.604 62.100 0.048 0.000 1.148 112 T CB -0.651 68.247 68.868 0.050 0.000 0.863 112 T HN 0.539 nan 8.240 nan 0.000 0.436 113 A N 1.673 124.495 122.820 0.004 0.000 1.902 113 A HA -0.110 4.212 4.320 0.004 0.000 0.217 113 A C 2.269 179.797 177.584 -0.093 0.000 1.181 113 A CA 1.503 53.521 52.037 -0.031 0.000 0.623 113 A CB -0.394 18.584 19.000 -0.036 0.000 0.818 113 A HN 0.451 nan 8.150 nan 0.000 0.443 114 K N -0.496 119.841 120.400 -0.105 0.000 2.155 114 K HA 0.011 4.334 4.320 0.004 0.000 0.203 114 K C 1.832 178.328 176.600 -0.175 0.000 1.052 114 K CA 1.081 57.221 56.287 -0.246 0.000 0.948 114 K CB -0.218 32.051 32.500 -0.384 0.000 0.728 114 K HN 0.310 nan 8.250 nan 0.000 0.448 115 V N 0.923 120.857 119.914 0.033 0.000 2.295 115 V HA -0.187 3.935 4.120 0.004 0.000 0.246 115 V C 2.375 178.238 176.094 -0.384 0.000 1.049 115 V CA 2.241 64.528 62.300 -0.021 0.000 1.024 115 V CB -0.921 30.852 31.823 -0.084 0.000 0.648 115 V HN 0.478 nan 8.190 nan 0.000 0.447 116 G N -0.244 108.376 108.800 -0.300 0.000 2.442 116 G HA2 -0.258 3.704 3.960 0.004 0.000 0.219 116 G HA3 -0.258 3.704 3.960 0.004 0.000 0.219 116 G C 1.589 176.414 174.900 -0.125 0.000 1.141 116 G CA 1.194 46.205 45.100 -0.149 0.000 0.763 116 G HN 0.450 nan 8.290 nan 0.000 0.554 117 L N -0.360 120.734 121.223 -0.215 0.000 2.056 117 L HA 0.059 4.402 4.340 0.004 0.000 0.207 117 L C 2.459 179.125 176.870 -0.340 0.000 1.078 117 L CA 1.736 56.385 54.840 -0.319 0.000 0.749 117 L CB -0.426 41.328 42.059 -0.508 0.000 0.901 117 L HN 0.253 nan 8.230 nan 0.000 0.433 118 H N -1.147 117.842 119.070 -0.136 0.000 2.525 118 H HA 0.294 4.852 4.556 0.004 0.000 0.275 118 H C 1.983 177.282 175.328 -0.049 0.000 0.984 118 H CA 0.818 56.814 56.048 -0.088 0.000 1.264 118 H CB 0.102 29.814 29.762 -0.082 0.000 1.432 118 H HN 0.475 nan 8.280 nan 0.000 0.549 119 A N 1.116 123.939 122.820 0.005 0.000 2.123 119 A HA 0.332 4.655 4.320 0.004 0.000 0.214 119 A C 1.603 179.244 177.584 0.096 0.000 1.152 119 A CA 0.480 52.530 52.037 0.022 0.000 0.728 119 A CB -0.187 18.749 19.000 -0.107 0.000 0.814 119 A HN 0.302 nan 8.150 nan 0.000 0.464 120 A N -0.100 122.764 122.820 0.073 0.000 2.327 120 A HA 0.590 4.912 4.320 0.004 0.000 0.255 120 A C 0.849 178.467 177.584 0.056 0.000 1.099 120 A CA 0.081 52.167 52.037 0.081 0.000 0.801 120 A CB -0.287 18.745 19.000 0.054 0.000 1.062 120 A HN 1.341 nan 8.150 nan 0.000 0.496 121 A N 0.634 123.483 122.820 0.048 0.000 2.511 121 A HA 0.465 4.787 4.320 0.004 0.000 0.242 121 A C 0.397 177.996 177.584 0.025 0.000 1.069 121 A CA 0.062 52.120 52.037 0.035 0.000 0.763 121 A CB -0.071 18.947 19.000 0.029 0.000 1.001 121 A HN 0.766 nan 8.150 nan 0.000 0.498 122 Q N 0.000 119.815 119.800 0.025 0.000 2.315 122 Q HA 0.000 4.343 4.340 0.004 0.000 0.214 122 Q CA 0.000 55.815 55.803 0.020 0.000 1.022 122 Q CB 0.000 28.755 28.738 0.029 0.000 1.108 122 Q HN 0.000 nan 8.270 nan 0.000 0.481