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 2j02_1_Q DATA FIRST_RESID 2 DATA SEQUENCE PKKVLTGVVV SDKMQKTVTV LVERQFPHPL YGKVIKRSKK YLAHDPEEKY DATA SEQUENCE KLGDVVEIIE SRPISKRKRF RVLRLVESGR MDLVEKYLIR RQNYESLSKR 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.301 177.300 0.002 0.000 1.155 2 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 2 P CB 0.000 31.701 31.700 0.002 0.000 0.726 3 K N 2.060 122.461 120.400 0.001 0.000 2.402 3 K HA 0.101 4.421 4.320 0.001 0.000 0.279 3 K C 0.627 177.244 176.600 0.029 0.000 1.082 3 K CA -0.163 56.126 56.287 0.004 0.000 1.080 3 K CB 0.557 33.056 32.500 -0.002 0.000 0.899 3 K HN 0.304 nan 8.250 nan 0.000 0.469 4 K N 1.919 122.347 120.400 0.047 0.000 2.580 4 K HA -0.074 4.247 4.320 0.001 0.000 0.278 4 K C -0.754 175.889 176.600 0.072 0.000 0.960 4 K CA 0.380 56.706 56.287 0.065 0.000 0.988 4 K CB 0.496 33.061 32.500 0.108 0.000 0.887 4 K HN 0.299 nan 8.250 nan 0.000 0.509 5 V N 5.036 124.957 119.914 0.011 0.000 2.686 5 V HA 0.449 4.570 4.120 0.001 0.000 0.306 5 V C -0.595 175.434 176.094 -0.108 0.000 1.065 5 V CA -0.882 61.398 62.300 -0.033 0.000 0.894 5 V CB 1.494 33.302 31.823 -0.025 0.000 1.004 5 V HN 0.641 nan 8.190 nan 0.000 0.424 6 L N 2.737 123.839 121.223 -0.202 0.000 2.341 6 L HA 0.781 5.121 4.340 0.001 0.000 0.267 6 L C -0.279 176.468 176.870 -0.206 0.000 1.009 6 L CA -0.509 54.177 54.840 -0.257 0.000 0.819 6 L CB 2.799 44.556 42.059 -0.504 0.000 1.323 6 L HN 0.598 nan 8.230 nan 0.000 0.425 7 T N 0.429 114.890 114.554 -0.156 0.000 2.807 7 T HA 0.793 5.144 4.350 0.001 0.000 0.279 7 T C -0.029 174.605 174.700 -0.110 0.000 0.993 7 T CA -0.620 61.409 62.100 -0.118 0.000 0.970 7 T CB 2.005 70.828 68.868 -0.076 0.000 0.950 7 T HN 0.901 nan 8.240 nan 0.000 0.441 8 G N 0.800 109.535 108.800 -0.109 0.000 2.488 8 G HA2 0.557 4.517 3.960 0.001 0.000 0.301 8 G HA3 0.557 4.517 3.960 0.001 0.000 0.301 8 G C -1.799 173.048 174.900 -0.089 0.000 1.339 8 G CA -0.596 44.450 45.100 -0.091 0.000 0.803 8 G HN 0.698 nan 8.290 nan 0.000 0.482 9 V N -0.128 119.736 119.914 -0.084 0.000 2.630 9 V HA 0.533 4.653 4.120 0.001 0.000 0.305 9 V C 0.263 176.302 176.094 -0.091 0.000 1.046 9 V CA -0.756 61.498 62.300 -0.076 0.000 0.934 9 V CB 1.808 33.595 31.823 -0.060 0.000 1.003 9 V HN 0.624 nan 8.190 nan 0.000 0.451 10 V N 4.609 124.485 119.914 -0.063 0.000 2.387 10 V HA 0.105 4.225 4.120 0.001 0.000 0.260 10 V C 0.796 176.864 176.094 -0.044 0.000 1.054 10 V CA 0.100 62.370 62.300 -0.049 0.000 0.967 10 V CB 0.942 32.759 31.823 -0.009 0.000 1.036 10 V HN 0.802 nan 8.190 nan 0.000 0.481 11 V N 1.505 121.366 119.914 -0.089 0.000 3.376 11 V HA 0.539 4.660 4.120 0.001 0.000 0.313 11 V C 0.402 176.520 176.094 0.041 0.000 1.393 11 V CA 0.264 62.523 62.300 -0.069 0.000 1.125 11 V CB 0.101 31.681 31.823 -0.406 0.000 1.037 11 V HN 0.725 nan 8.190 nan 0.000 0.440 12 S N 0.924 116.643 115.700 0.032 0.000 2.580 12 S HA 0.425 4.896 4.470 0.001 0.000 0.281 12 S C -0.902 173.728 174.600 0.050 0.000 1.129 12 S CA 0.211 58.449 58.200 0.064 0.000 0.862 12 S CB 1.944 65.190 63.200 0.078 0.000 1.090 12 S HN 0.667 nan 8.310 nan 0.000 0.451 13 D N 1.904 122.336 120.400 0.054 0.000 2.497 13 D HA 0.086 4.726 4.640 0.001 0.000 0.256 13 D C -0.113 176.214 176.300 0.045 0.000 1.273 13 D CA -0.291 53.738 54.000 0.049 0.000 0.812 13 D CB -0.044 40.784 40.800 0.046 0.000 1.190 13 D HN 0.451 nan 8.370 nan 0.000 0.524 14 K N 0.954 121.383 120.400 0.048 0.000 3.387 14 K HA 0.232 4.552 4.320 0.001 0.000 0.300 14 K C 0.036 176.661 176.600 0.042 0.000 0.980 14 K CA 0.432 56.744 56.287 0.042 0.000 1.098 14 K CB -0.082 32.444 32.500 0.043 0.000 1.227 14 K HN 0.237 nan 8.250 nan 0.000 0.367 15 M N -0.127 119.499 119.600 0.043 0.000 2.622 15 M HA 0.183 4.663 4.480 0.001 0.000 0.276 15 M C -1.088 175.238 176.300 0.044 0.000 1.265 15 M CA -0.804 54.523 55.300 0.045 0.000 0.850 15 M CB 2.761 35.394 32.600 0.054 0.000 1.720 15 M HN 0.038 nan 8.290 nan 0.000 0.465 16 Q N 1.228 121.056 119.800 0.046 0.000 2.279 16 Q HA 0.298 4.638 4.340 0.001 0.000 0.256 16 Q C -0.648 175.386 176.000 0.056 0.000 0.937 16 Q CA -0.242 55.587 55.803 0.044 0.000 0.933 16 Q CB 0.847 29.610 28.738 0.042 0.000 1.189 16 Q HN 0.475 nan 8.270 nan 0.000 0.417 17 K N 0.734 121.154 120.400 0.034 0.000 3.012 17 K HA -0.197 4.123 4.320 0.001 0.000 0.259 17 K C -0.846 175.773 176.600 0.031 0.000 0.989 17 K CA 0.808 57.097 56.287 0.004 0.000 0.728 17 K CB -1.637 30.888 32.500 0.041 0.000 1.260 17 K HN 0.684 nan 8.250 nan 0.000 0.480 18 T N -1.154 113.432 114.554 0.054 0.000 2.853 18 T HA 0.593 4.944 4.350 0.001 0.000 0.311 18 T C -0.589 174.154 174.700 0.070 0.000 1.307 18 T CA -0.480 61.673 62.100 0.088 0.000 1.019 18 T CB 2.510 71.447 68.868 0.114 0.000 1.264 18 T HN 0.208 nan 8.240 nan 0.000 0.497 19 V N -1.306 118.652 119.914 0.073 0.000 3.078 19 V HA 0.935 5.055 4.120 0.001 0.000 0.311 19 V C -0.870 175.249 176.094 0.041 0.000 1.138 19 V CA -0.857 61.474 62.300 0.052 0.000 1.007 19 V CB 2.073 33.921 31.823 0.043 0.000 1.045 19 V HN 0.908 nan 8.190 nan 0.000 0.432 20 T N 2.324 116.889 114.554 0.018 0.000 2.779 20 T HA 0.675 5.026 4.350 0.001 0.000 0.280 20 T C -0.500 174.171 174.700 -0.048 0.000 0.987 20 T CA -0.394 61.704 62.100 -0.004 0.000 0.966 20 T CB 1.354 70.218 68.868 -0.008 0.000 0.933 20 T HN 0.780 nan 8.240 nan 0.000 0.442 21 V N 4.786 124.676 119.914 -0.040 0.000 2.350 21 V HA 0.329 4.449 4.120 0.001 0.000 0.285 21 V C -0.292 175.761 176.094 -0.069 0.000 1.014 21 V CA -0.918 61.341 62.300 -0.068 0.000 0.831 21 V CB 1.282 33.063 31.823 -0.069 0.000 1.000 21 V HN 0.674 nan 8.190 nan 0.000 0.433 22 L N 7.410 128.542 121.223 -0.151 0.000 2.367 22 L HA 0.547 4.887 4.340 0.001 0.000 0.275 22 L C -0.264 176.565 176.870 -0.067 0.000 1.129 22 L CA 0.410 55.156 54.840 -0.157 0.000 0.839 22 L CB 1.334 43.218 42.059 -0.292 0.000 1.133 22 L HN 0.421 nan 8.230 nan 0.000 0.453 23 V N 5.462 125.374 119.914 -0.003 0.000 2.443 23 V HA 0.406 4.526 4.120 0.001 0.000 0.293 23 V C -0.112 175.999 176.094 0.028 0.000 1.021 23 V CA -0.846 61.462 62.300 0.014 0.000 0.848 23 V CB 1.523 33.381 31.823 0.058 0.000 0.998 23 V HN 0.776 nan 8.190 nan 0.000 0.424 24 E N 4.175 124.381 120.200 0.009 0.000 2.349 24 E HA 0.700 5.050 4.350 0.001 0.000 0.265 24 E C -0.220 176.402 176.600 0.036 0.000 1.064 24 E CA -0.707 55.706 56.400 0.022 0.000 0.886 24 E CB 1.382 31.087 29.700 0.008 0.000 1.036 24 E HN 0.729 nan 8.360 nan 0.000 0.413 25 R N 0.766 121.302 120.500 0.059 0.000 2.536 25 R HA 0.202 4.542 4.340 0.001 0.000 0.269 25 R C -1.321 175.047 176.300 0.115 0.000 1.113 25 R CA -0.790 55.365 56.100 0.092 0.000 0.948 25 R CB 0.941 31.316 30.300 0.124 0.000 1.237 25 R HN 0.539 nan 8.270 nan 0.000 0.441 26 Q N 2.653 122.513 119.800 0.101 0.000 2.378 26 Q HA 0.802 5.142 4.340 0.001 0.000 0.276 26 Q C -0.933 175.168 176.000 0.167 0.000 1.083 26 Q CA -1.084 54.733 55.803 0.023 0.000 0.856 26 Q CB 2.294 31.018 28.738 -0.024 0.000 1.383 26 Q HN 0.653 nan 8.270 nan 0.000 0.458 27 F N -4.493 115.465 119.950 0.014 0.000 2.740 27 F HA 0.511 5.038 4.527 0.001 0.000 0.312 27 F C -3.297 172.517 175.800 0.024 0.000 1.121 27 F CA -2.419 55.587 58.000 0.011 0.000 0.977 27 F CB 0.212 39.210 39.000 -0.004 0.000 1.265 27 F HN 0.302 nan 8.300 nan 0.000 0.443 28 P HA 0.068 nan 4.420 nan 0.000 0.268 28 P C -0.666 176.818 177.300 0.307 0.000 1.204 28 P CA 0.305 63.518 63.100 0.188 0.000 0.768 28 P CB 0.235 32.028 31.700 0.155 0.000 0.842 29 H N 6.855 125.996 119.070 0.118 0.000 2.929 29 H HA 0.029 4.585 4.556 0.001 0.000 0.317 29 H C -1.186 174.213 175.328 0.119 0.000 1.031 29 H CA -1.604 54.534 56.048 0.149 0.000 1.466 29 H CB 0.565 30.382 29.762 0.091 0.000 1.482 29 H HN 0.329 nan 8.280 nan 0.000 0.561 30 P HA -0.135 nan 4.420 nan 0.000 0.238 30 P C 0.706 178.102 177.300 0.160 0.000 1.175 30 P CA 0.706 63.869 63.100 0.105 0.000 0.757 30 P CB 0.290 31.963 31.700 -0.046 0.000 0.839 31 L N -4.565 116.860 121.223 0.337 0.000 4.379 31 L HA 0.230 4.570 4.340 0.001 0.000 0.437 31 L C 0.917 177.747 176.870 -0.065 0.000 0.984 31 L CA 0.482 55.312 54.840 -0.016 0.000 1.693 31 L CB -0.247 41.645 42.059 -0.279 0.000 1.966 31 L HN -0.236 nan 8.230 nan 0.000 0.629 32 Y N -0.840 119.387 120.300 -0.122 0.000 2.500 32 Y HA 0.507 5.057 4.550 0.001 0.000 0.246 32 Y C 1.812 177.656 175.900 -0.092 0.000 1.146 32 Y CA -0.105 57.852 58.100 -0.239 0.000 1.230 32 Y CB 1.049 39.184 38.460 -0.542 0.000 1.214 32 Y HN 0.239 nan 8.280 nan 0.000 0.526 33 G N 1.707 110.610 108.800 0.172 0.000 5.229 33 G HA2 -0.425 3.535 3.960 0.001 0.000 0.250 33 G HA3 -0.425 3.535 3.960 0.001 0.000 0.250 33 G C 0.438 175.408 174.900 0.118 0.000 1.380 33 G CA 0.343 45.523 45.100 0.135 0.000 0.933 33 G HN 0.300 nan 8.290 nan 0.000 0.731 34 K N 1.175 121.621 120.400 0.076 0.000 2.585 34 K HA 0.104 4.424 4.320 0.001 0.000 0.271 34 K C 0.508 177.130 176.600 0.037 0.000 0.994 34 K CA 0.554 56.866 56.287 0.043 0.000 1.085 34 K CB 0.086 32.599 32.500 0.021 0.000 0.802 34 K HN 0.484 nan 8.250 nan 0.000 0.476 35 V N 6.692 126.603 119.914 -0.005 0.000 2.508 35 V HA 0.135 4.256 4.120 0.001 0.000 0.281 35 V C 0.472 176.489 176.094 -0.127 0.000 1.041 35 V CA -0.124 62.142 62.300 -0.056 0.000 1.016 35 V CB 0.127 31.927 31.823 -0.039 0.000 0.984 35 V HN 0.634 nan 8.190 nan 0.000 0.478 36 I N 2.215 122.604 120.570 -0.302 0.000 2.406 36 I HA 0.626 4.796 4.170 0.001 0.000 0.290 36 I C -0.265 175.588 176.117 -0.440 0.000 0.999 36 I CA -0.815 60.277 61.300 -0.347 0.000 1.124 36 I CB 1.452 39.228 38.000 -0.372 0.000 1.289 36 I HN 0.422 nan 8.210 nan 0.000 0.441 37 K N 5.414 125.684 120.400 -0.216 0.000 2.174 37 K HA 0.538 4.858 4.320 0.001 0.000 0.275 37 K C -0.455 176.097 176.600 -0.081 0.000 1.015 37 K CA -0.680 55.529 56.287 -0.131 0.000 0.933 37 K CB 1.893 34.357 32.500 -0.060 0.000 1.025 37 K HN 0.591 nan 8.250 nan 0.000 0.463 38 R N 0.139 120.639 120.500 0.000 0.000 3.150 38 R HA 0.460 4.801 4.340 0.001 0.000 0.236 38 R C -1.311 175.028 176.300 0.065 0.000 1.469 38 R CA -0.396 55.744 56.100 0.066 0.000 1.045 38 R CB 1.642 32.052 30.300 0.184 0.000 1.481 38 R HN 0.848 nan 8.270 nan 0.000 0.506 39 S N -0.635 115.108 115.700 0.072 0.000 2.611 39 S HA 0.503 4.974 4.470 0.001 0.000 0.270 39 S C -1.763 172.859 174.600 0.037 0.000 1.131 39 S CA -1.041 57.191 58.200 0.053 0.000 0.826 39 S CB 1.503 64.727 63.200 0.040 0.000 1.095 39 S HN 0.599 nan 8.310 nan 0.000 0.461 40 K N 0.382 120.793 120.400 0.019 0.000 2.562 40 K HA 0.429 4.749 4.320 0.001 0.000 0.267 40 K C -1.894 174.651 176.600 -0.092 0.000 0.938 40 K CA -0.679 55.567 56.287 -0.067 0.000 0.840 40 K CB 1.760 34.179 32.500 -0.136 0.000 1.390 40 K HN 0.755 nan 8.250 nan 0.000 0.428 41 K N 2.464 122.753 120.400 -0.184 0.000 2.130 41 K HA 0.353 4.673 4.320 0.001 0.000 0.268 41 K C -1.287 175.159 176.600 -0.257 0.000 0.983 41 K CA -0.645 55.557 56.287 -0.142 0.000 0.893 41 K CB 1.038 33.472 32.500 -0.110 0.000 1.066 41 K HN 0.345 nan 8.250 nan 0.000 0.450 42 Y N 1.201 121.438 120.300 -0.105 0.000 2.425 42 Y HA 0.283 4.834 4.550 0.001 0.000 0.344 42 Y C -0.225 175.654 175.900 -0.035 0.000 0.969 42 Y CA -0.945 57.101 58.100 -0.089 0.000 1.052 42 Y CB 1.491 39.792 38.460 -0.265 0.000 1.215 42 Y HN 0.261 nan 8.280 nan 0.000 0.451 43 L N 4.006 125.340 121.223 0.185 0.000 2.334 43 L HA 0.499 4.839 4.340 0.001 0.000 0.286 43 L C 0.229 177.215 176.870 0.193 0.000 1.108 43 L CA -0.560 54.369 54.840 0.147 0.000 0.875 43 L CB -0.033 42.099 42.059 0.122 0.000 1.246 43 L HN 0.705 nan 8.230 nan 0.000 0.439 44 A N 2.213 125.119 122.820 0.144 0.000 2.354 44 A HA 0.275 4.596 4.320 0.001 0.000 0.269 44 A C -0.497 177.195 177.584 0.180 0.000 1.109 44 A CA -0.352 51.775 52.037 0.151 0.000 0.800 44 A CB 0.228 19.252 19.000 0.039 0.000 1.045 44 A HN 0.699 nan 8.150 nan 0.000 0.489 45 H N 1.037 120.164 119.070 0.095 0.000 2.668 45 H HA 0.434 4.991 4.556 0.001 0.000 0.303 45 H C -1.181 174.209 175.328 0.104 0.000 1.074 45 H CA -0.188 55.913 56.048 0.088 0.000 1.406 45 H CB 0.860 30.669 29.762 0.078 0.000 1.442 45 H HN 0.524 nan 8.280 nan 0.000 0.482 46 D N 7.071 127.318 120.400 -0.254 0.000 2.434 46 D HA 0.171 4.811 4.640 0.001 0.000 0.275 46 D C -1.976 174.136 176.300 -0.314 0.000 1.172 46 D CA -2.314 51.600 54.000 -0.142 0.000 0.916 46 D CB 1.198 42.052 40.800 0.091 0.000 1.041 46 D HN 0.423 nan 8.370 nan 0.000 0.501 47 P HA -0.059 nan 4.420 nan 0.000 0.231 47 P C 0.186 177.417 177.300 -0.115 0.000 1.158 47 P CA 0.733 63.662 63.100 -0.287 0.000 0.763 47 P CB 0.474 32.078 31.700 -0.160 0.000 0.805 48 E N -0.420 119.717 120.200 -0.105 0.000 2.630 48 E HA 0.073 4.423 4.350 0.001 0.000 0.218 48 E C -0.235 176.310 176.600 -0.092 0.000 0.977 48 E CA -0.312 56.036 56.400 -0.087 0.000 1.038 48 E CB 0.114 29.755 29.700 -0.099 0.000 1.051 48 E HN 0.189 nan 8.360 nan 0.000 0.487 49 E N 1.384 121.539 120.200 -0.075 0.000 2.202 49 E HA -0.278 4.072 4.350 0.001 0.000 0.214 49 E C 0.667 177.213 176.600 -0.090 0.000 1.303 49 E CA 0.875 57.246 56.400 -0.049 0.000 0.714 49 E CB -0.971 28.712 29.700 -0.028 0.000 1.130 49 E HN 0.429 nan 8.360 nan 0.000 0.356 50 K N -0.935 119.345 120.400 -0.199 0.000 2.353 50 K HA 0.066 4.387 4.320 0.001 0.000 0.195 50 K C 0.020 176.402 176.600 -0.363 0.000 1.031 50 K CA 0.063 56.168 56.287 -0.303 0.000 1.079 50 K CB 0.369 32.623 32.500 -0.411 0.000 0.857 50 K HN 0.119 nan 8.250 nan 0.000 0.535 51 Y N 3.390 123.677 120.300 -0.020 0.000 2.335 51 Y HA 0.238 4.788 4.550 0.001 0.000 0.339 51 Y C 0.173 176.066 175.900 -0.011 0.000 0.987 51 Y CA -1.167 56.924 58.100 -0.015 0.000 1.140 51 Y CB 1.082 39.532 38.460 -0.018 0.000 1.173 51 Y HN -0.075 nan 8.280 nan 0.000 0.486 52 K N 2.430 122.906 120.400 0.128 0.000 2.168 52 K HA 0.430 4.750 4.320 0.001 0.000 0.239 52 K C -0.789 175.853 176.600 0.071 0.000 0.999 52 K CA -1.221 55.111 56.287 0.075 0.000 0.900 52 K CB 1.429 33.954 32.500 0.042 0.000 1.111 52 K HN 0.528 nan 8.250 nan 0.000 0.452 53 L N 1.117 122.371 121.223 0.052 0.000 2.559 53 L HA 0.137 4.477 4.340 0.001 0.000 0.282 53 L C 0.941 177.834 176.870 0.038 0.000 1.232 53 L CA 2.337 57.204 54.840 0.044 0.000 0.885 53 L CB -0.684 41.401 42.059 0.044 0.000 1.131 53 L HN 1.008 nan 8.230 nan 0.000 0.498 54 G N 2.543 111.360 108.800 0.028 0.000 2.171 54 G HA2 -0.194 3.767 3.960 0.001 0.000 0.238 54 G HA3 -0.194 3.767 3.960 0.001 0.000 0.238 54 G C -0.397 174.514 174.900 0.018 0.000 1.039 54 G CA 0.084 45.196 45.100 0.021 0.000 0.759 54 G HN 0.714 nan 8.290 nan 0.000 0.501 55 D N -0.304 120.105 120.400 0.016 0.000 2.256 55 D HA 0.502 5.142 4.640 0.001 0.000 0.246 55 D C 0.371 176.658 176.300 -0.022 0.000 1.042 55 D CA -0.468 53.542 54.000 0.018 0.000 0.841 55 D CB 2.144 42.984 40.800 0.067 0.000 1.223 55 D HN 0.079 nan 8.370 nan 0.000 0.470 56 V N 2.236 122.137 119.914 -0.022 0.000 2.455 56 V HA 0.343 4.464 4.120 0.001 0.000 0.273 56 V C 0.688 176.739 176.094 -0.071 0.000 1.045 56 V CA -0.330 61.942 62.300 -0.047 0.000 0.976 56 V CB 0.897 32.701 31.823 -0.031 0.000 0.993 56 V HN 0.456 nan 8.190 nan 0.000 0.475 57 V N 2.323 122.164 119.914 -0.123 0.000 3.158 57 V HA 0.732 4.852 4.120 0.001 0.000 0.311 57 V C -0.662 175.330 176.094 -0.170 0.000 1.181 57 V CA -0.940 61.248 62.300 -0.187 0.000 1.054 57 V CB 2.411 34.020 31.823 -0.356 0.000 1.085 57 V HN 0.750 nan 8.190 nan 0.000 0.446 58 E N 1.251 121.346 120.200 -0.176 0.000 2.183 58 E HA 0.605 4.955 4.350 0.001 0.000 0.271 58 E C -1.466 175.043 176.600 -0.151 0.000 0.919 58 E CA -0.834 55.483 56.400 -0.138 0.000 0.781 58 E CB 2.159 31.808 29.700 -0.084 0.000 1.140 58 E HN 0.527 nan 8.360 nan 0.000 0.402 59 I N 3.429 123.902 120.570 -0.161 0.000 2.433 59 I HA 0.412 4.582 4.170 0.001 0.000 0.292 59 I C -0.123 175.984 176.117 -0.016 0.000 1.001 59 I CA -0.694 60.522 61.300 -0.140 0.000 1.119 59 I CB 1.278 39.065 38.000 -0.356 0.000 1.289 59 I HN 0.558 nan 8.210 nan 0.000 0.438 60 I N 4.489 125.140 120.570 0.136 0.000 2.441 60 I HA 0.298 4.469 4.170 0.001 0.000 0.295 60 I C 0.517 176.809 176.117 0.292 0.000 0.994 60 I CA -0.629 60.778 61.300 0.177 0.000 1.144 60 I CB 1.732 39.779 38.000 0.079 0.000 1.314 60 I HN 0.665 nan 8.210 nan 0.000 0.445 61 E N 4.517 124.822 120.200 0.174 0.000 2.502 61 E HA 0.091 4.441 4.350 0.001 0.000 0.261 61 E C -1.143 175.326 176.600 -0.218 0.000 0.974 61 E CA 0.473 56.717 56.400 -0.259 0.000 0.936 61 E CB 0.607 30.226 29.700 -0.135 0.000 0.926 61 E HN 0.594 nan 8.360 nan 0.000 0.459 62 S N 3.078 118.564 115.700 -0.357 0.000 2.579 62 S HA 0.277 4.748 4.470 0.001 0.000 0.272 62 S C -0.954 173.537 174.600 -0.181 0.000 1.141 62 S CA -0.962 57.131 58.200 -0.179 0.000 0.843 62 S CB 1.537 64.687 63.200 -0.083 0.000 1.122 62 S HN 0.591 nan 8.310 nan 0.000 0.468 63 R N 1.594 122.027 120.500 -0.112 0.000 2.585 63 R HA 0.096 4.437 4.340 0.001 0.000 0.275 63 R C -2.715 173.521 176.300 -0.105 0.000 1.018 63 R CA -0.705 55.337 56.100 -0.097 0.000 1.072 63 R CB -0.517 29.744 30.300 -0.066 0.000 0.953 63 R HN 0.247 nan 8.270 nan 0.000 0.419 64 P HA -0.114 nan 4.420 nan 0.000 0.261 64 P C -0.045 177.199 177.300 -0.094 0.000 1.165 64 P CA 0.392 63.439 63.100 -0.088 0.000 0.759 64 P CB 0.299 31.959 31.700 -0.066 0.000 0.772 65 I N 0.828 121.334 120.570 -0.105 0.000 3.445 65 I HA 0.045 4.215 4.170 0.001 0.000 0.288 65 I C 1.146 177.199 176.117 -0.107 0.000 1.198 65 I CA 1.054 62.258 61.300 -0.161 0.000 1.417 65 I CB -0.255 37.565 38.000 -0.301 0.000 1.205 65 I HN 0.415 nan 8.210 nan 0.000 0.448 66 S N -1.233 114.431 115.700 -0.060 0.000 2.800 66 S HA 0.451 4.922 4.470 0.001 0.000 0.293 66 S C -0.501 174.092 174.600 -0.012 0.000 1.209 66 S CA -0.961 57.222 58.200 -0.028 0.000 0.884 66 S CB 1.596 64.791 63.200 -0.009 0.000 1.244 66 S HN 0.038 nan 8.310 nan 0.000 0.540 67 K N -0.094 120.306 120.400 -0.000 0.000 2.132 67 K HA 0.332 4.652 4.320 0.001 0.000 0.240 67 K C 0.744 177.356 176.600 0.019 0.000 1.036 67 K CA 0.006 56.296 56.287 0.005 0.000 0.888 67 K CB 0.170 32.673 32.500 0.005 0.000 1.071 67 K HN 0.761 nan 8.250 nan 0.000 0.502 68 R N 0.268 120.782 120.500 0.024 0.000 3.992 68 R HA -0.239 4.102 4.340 0.001 0.000 0.338 68 R C -0.799 175.546 176.300 0.074 0.000 1.254 68 R CA 2.233 58.357 56.100 0.040 0.000 1.112 68 R CB -1.314 29.005 30.300 0.031 0.000 1.531 68 R HN 0.561 nan 8.270 nan 0.000 0.575 69 K N 0.108 120.547 120.400 0.065 0.000 2.527 69 K HA 0.342 4.662 4.320 0.001 0.000 0.240 69 K C -0.790 175.847 176.600 0.062 0.000 0.989 69 K CA -0.697 55.647 56.287 0.094 0.000 0.985 69 K CB 0.654 33.194 32.500 0.066 0.000 1.221 69 K HN 0.018 nan 8.250 nan 0.000 0.458 70 R N 2.948 123.513 120.500 0.108 0.000 2.834 70 R HA 0.339 4.679 4.340 0.001 0.000 0.362 70 R C -1.574 174.529 176.300 -0.328 0.000 1.147 70 R CA -0.149 55.893 56.100 -0.098 0.000 1.125 70 R CB 0.243 30.433 30.300 -0.182 0.000 1.361 70 R HN 0.352 nan 8.270 nan 0.000 0.598 71 F N -1.264 118.715 119.950 0.048 0.000 2.665 71 F HA 0.493 5.020 4.527 0.001 0.000 0.308 71 F C -0.059 175.772 175.800 0.052 0.000 1.112 71 F CA -0.838 57.178 58.000 0.027 0.000 0.972 71 F CB 1.710 40.713 39.000 0.005 0.000 1.295 71 F HN -0.212 nan 8.300 nan 0.000 0.440 72 R N 0.696 121.347 120.500 0.251 0.000 2.778 72 R HA 0.737 5.077 4.340 0.001 0.000 0.277 72 R C -1.337 175.024 176.300 0.102 0.000 0.977 72 R CA -1.211 54.999 56.100 0.183 0.000 0.950 72 R CB 2.191 32.582 30.300 0.151 0.000 1.165 72 R HN 0.351 nan 8.270 nan 0.000 0.474 73 V N 4.537 124.478 119.914 0.044 0.000 2.153 73 V HA -0.054 4.066 4.120 0.001 0.000 0.250 73 V C 1.986 178.048 176.094 -0.053 0.000 1.334 73 V CA 0.120 62.355 62.300 -0.109 0.000 1.249 73 V CB -0.197 31.421 31.823 -0.342 0.000 1.371 73 V HN 0.721 nan 8.190 nan 0.000 0.498 74 L N 3.662 124.874 121.223 -0.019 0.000 2.012 74 L HA -0.186 4.154 4.340 0.001 0.000 0.236 74 L C 1.410 178.303 176.870 0.038 0.000 1.099 74 L CA 2.640 57.489 54.840 0.015 0.000 0.821 74 L CB -0.124 41.935 42.059 -0.000 0.000 0.918 74 L HN 0.840 nan 8.230 nan 0.000 0.445 75 R N -2.297 118.203 120.500 0.000 0.000 2.870 75 R HA 0.504 4.844 4.340 0.001 0.000 0.262 75 R C -0.982 175.328 176.300 0.017 0.000 1.112 75 R CA -0.929 55.211 56.100 0.066 0.000 0.976 75 R CB 0.985 31.318 30.300 0.056 0.000 1.261 75 R HN 0.072 nan 8.270 nan 0.000 0.453 76 L N 0.133 121.422 121.223 0.110 0.000 2.431 76 L HA 0.455 4.796 4.340 0.001 0.000 0.260 76 L C -0.229 176.659 176.870 0.030 0.000 1.098 76 L CA 0.005 54.903 54.840 0.097 0.000 0.800 76 L CB 1.945 44.119 42.059 0.191 0.000 1.210 76 L HN 0.650 nan 8.230 nan 0.000 0.465 77 V N -0.086 119.838 119.914 0.017 0.000 3.449 77 V HA 0.338 4.458 4.120 0.001 0.000 0.208 77 V C -0.463 175.638 176.094 0.013 0.000 1.269 77 V CA 0.559 62.860 62.300 0.002 0.000 1.301 77 V CB 0.488 32.298 31.823 -0.021 0.000 1.306 77 V HN 0.925 nan 8.190 nan 0.000 0.531 78 E N -0.816 119.392 120.200 0.014 0.000 2.412 78 E HA 0.596 4.946 4.350 0.001 0.000 0.279 78 E C -0.550 176.065 176.600 0.025 0.000 0.984 78 E CA -0.318 56.093 56.400 0.017 0.000 0.788 78 E CB 2.146 31.851 29.700 0.008 0.000 1.277 78 E HN 0.056 nan 8.360 nan 0.000 0.455 79 S N 0.370 116.085 115.700 0.025 0.000 2.397 79 S HA 0.510 4.981 4.470 0.001 0.000 0.261 79 S C 0.581 175.194 174.600 0.021 0.000 1.151 79 S CA 0.092 58.310 58.200 0.029 0.000 1.022 79 S CB -0.148 63.069 63.200 0.027 0.000 1.187 79 S HN 1.054 nan 8.310 nan 0.000 0.473 80 G N 1.597 110.410 108.800 0.020 0.000 2.741 80 G HA2 -0.156 3.805 3.960 0.001 0.000 0.341 80 G HA3 -0.156 3.805 3.960 0.001 0.000 0.341 80 G C 0.049 174.957 174.900 0.015 0.000 0.174 80 G CA 0.609 45.719 45.100 0.017 0.000 1.200 80 G HN 0.580 nan 8.290 nan 0.000 0.461 81 R N 2.666 123.176 120.500 0.016 0.000 2.522 81 R HA 0.087 4.428 4.340 0.001 0.000 0.373 81 R C 1.456 177.767 176.300 0.018 0.000 1.062 81 R CA -0.770 55.338 56.100 0.014 0.000 1.167 81 R CB 0.072 30.378 30.300 0.009 0.000 1.378 81 R HN 0.463 nan 8.270 nan 0.000 0.662 82 M N 1.329 120.942 119.600 0.022 0.000 2.260 82 M HA -0.196 4.284 4.480 0.001 0.000 0.261 82 M C 1.728 178.046 176.300 0.031 0.000 1.066 82 M CA 1.758 57.075 55.300 0.029 0.000 1.082 82 M CB -0.713 31.903 32.600 0.027 0.000 1.388 82 M HN 0.339 nan 8.290 nan 0.000 0.419 83 D N 0.637 121.050 120.400 0.022 0.000 2.137 83 D HA -0.251 4.390 4.640 0.001 0.000 0.189 83 D C 2.038 178.355 176.300 0.028 0.000 0.998 83 D CA 1.625 55.637 54.000 0.021 0.000 0.839 83 D CB -1.017 39.791 40.800 0.014 0.000 0.962 83 D HN 0.369 nan 8.370 nan 0.000 0.446 84 L N 0.435 121.673 121.223 0.026 0.000 2.021 84 L HA -0.218 4.122 4.340 0.001 0.000 0.215 84 L C 3.065 179.974 176.870 0.064 0.000 1.074 84 L CA 1.309 56.168 54.840 0.032 0.000 0.760 84 L CB -0.556 41.511 42.059 0.014 0.000 0.889 84 L HN 0.002 nan 8.230 nan 0.000 0.433 85 V N -0.551 119.404 119.914 0.068 0.000 2.287 85 V HA -0.274 3.846 4.120 0.001 0.000 0.248 85 V C 2.552 178.724 176.094 0.130 0.000 1.053 85 V CA 1.771 64.145 62.300 0.123 0.000 1.027 85 V CB -0.607 31.273 31.823 0.095 0.000 0.646 85 V HN 0.446 nan 8.190 nan 0.000 0.447 86 E N 0.452 120.694 120.200 0.069 0.000 2.048 86 E HA -0.268 4.082 4.350 0.001 0.000 0.202 86 E C 2.240 178.860 176.600 0.033 0.000 1.021 86 E CA 1.558 57.980 56.400 0.038 0.000 0.825 86 E CB -0.475 29.238 29.700 0.021 0.000 0.756 86 E HN 0.516 nan 8.360 nan 0.000 0.454 87 K N 0.598 121.024 120.400 0.044 0.000 2.015 87 K HA -0.222 4.098 4.320 0.001 0.000 0.216 87 K C 2.174 178.805 176.600 0.053 0.000 1.052 87 K CA 1.521 57.830 56.287 0.036 0.000 0.937 87 K CB -1.359 31.168 32.500 0.045 0.000 0.719 87 K HN 0.269 nan 8.250 nan 0.000 0.446 88 Y N 1.951 122.236 120.300 -0.025 0.000 2.114 88 Y HA -0.219 4.332 4.550 0.001 0.000 0.282 88 Y C 2.101 177.982 175.900 -0.032 0.000 1.165 88 Y CA 1.470 59.556 58.100 -0.024 0.000 1.148 88 Y CB -0.452 38.005 38.460 -0.005 0.000 0.972 88 Y HN -0.022 nan 8.280 nan 0.000 0.504 89 L N -0.841 120.286 121.223 -0.160 0.000 2.007 89 L HA -0.212 4.128 4.340 0.001 0.000 0.205 89 L C 2.408 179.152 176.870 -0.210 0.000 1.073 89 L CA 1.002 55.690 54.840 -0.253 0.000 0.744 89 L CB -0.803 41.203 42.059 -0.088 0.000 0.898 89 L HN 0.192 nan 8.230 nan 0.000 0.435 90 I N 0.229 120.723 120.570 -0.128 0.000 2.163 90 I HA -0.315 3.855 4.170 0.001 0.000 0.243 90 I C 2.689 178.699 176.117 -0.179 0.000 1.085 90 I CA 1.488 62.718 61.300 -0.117 0.000 1.347 90 I CB -1.389 36.567 38.000 -0.073 0.000 1.044 90 I HN 0.392 nan 8.210 nan 0.000 0.408 91 R N 1.203 121.587 120.500 -0.194 0.000 2.133 91 R HA -0.272 4.069 4.340 0.001 0.000 0.245 91 R C 2.561 178.575 176.300 -0.478 0.000 1.137 91 R CA 2.523 58.466 56.100 -0.261 0.000 0.947 91 R CB -0.351 29.837 30.300 -0.188 0.000 0.865 91 R HN 0.352 nan 8.270 nan 0.000 0.437 92 R N 0.410 120.606 120.500 -0.507 0.000 2.070 92 R HA -0.223 4.118 4.340 0.001 0.000 0.232 92 R C 2.419 178.523 176.300 -0.326 0.000 1.138 92 R CA 2.164 57.923 56.100 -0.570 0.000 0.936 92 R CB -0.581 29.511 30.300 -0.347 0.000 0.839 92 R HN 0.431 nan 8.270 nan 0.000 0.429 93 Q N 0.194 119.883 119.800 -0.184 0.000 2.224 93 Q HA -0.275 4.065 4.340 0.001 0.000 0.213 93 Q C 1.548 177.506 176.000 -0.070 0.000 0.998 93 Q CA 2.356 58.110 55.803 -0.083 0.000 0.895 93 Q CB -0.124 28.566 28.738 -0.079 0.000 0.926 93 Q HN 0.427 nan 8.270 nan 0.000 0.417 94 N N -0.705 117.903 118.700 -0.153 0.000 2.018 94 N HA -0.199 4.542 4.740 0.001 0.000 0.196 94 N C 1.127 176.627 175.510 -0.017 0.000 1.043 94 N CA 1.685 54.668 53.050 -0.112 0.000 0.856 94 N CB -0.715 37.667 38.487 -0.175 0.000 1.042 94 N HN 0.307 nan 8.380 nan 0.000 0.423 95 Y N 1.244 121.523 120.300 -0.036 0.000 2.222 95 Y HA -0.400 4.150 4.550 0.000 0.000 0.238 95 Y C 2.422 178.309 175.900 -0.022 0.000 1.319 95 Y CA 1.955 60.038 58.100 -0.028 0.000 1.016 95 Y CB -1.320 37.119 38.460 -0.035 0.000 0.810 95 Y HN 0.337 nan 8.280 nan 0.000 0.526 96 E N 0.077 120.377 120.200 0.167 0.000 2.136 96 E HA -0.322 4.028 4.350 0.001 0.000 0.208 96 E C 2.028 178.659 176.600 0.053 0.000 1.035 96 E CA 2.426 58.874 56.400 0.080 0.000 0.838 96 E CB -0.341 29.389 29.700 0.051 0.000 0.748 96 E HN 0.568 nan 8.360 nan 0.000 0.459 97 S N -0.474 115.252 115.700 0.043 0.000 2.603 97 S HA -0.014 4.456 4.470 0.001 0.000 0.229 97 S C 1.609 176.228 174.600 0.032 0.000 0.972 97 S CA 0.395 58.611 58.200 0.027 0.000 0.935 97 S CB -0.139 63.069 63.200 0.013 0.000 0.769 97 S HN 0.328 nan 8.310 nan 0.000 0.536 98 L N 1.461 122.715 121.223 0.051 0.000 2.590 98 L HA 0.165 4.506 4.340 0.001 0.000 0.227 98 L C 2.098 178.989 176.870 0.036 0.000 1.099 98 L CA 0.236 55.106 54.840 0.050 0.000 0.872 98 L CB -0.485 41.623 42.059 0.083 0.000 1.088 98 L HN 0.403 nan 8.230 nan 0.000 0.479 99 S N 0.448 116.166 115.700 0.030 0.000 2.081 99 S HA 0.079 4.550 4.470 0.001 0.000 0.167 99 S C 0.680 175.287 174.600 0.012 0.000 1.409 99 S CA 0.224 58.433 58.200 0.016 0.000 2.079 99 S CB 0.068 63.275 63.200 0.010 0.000 0.384 99 S HN 0.074 nan 8.310 nan 0.000 0.360 100 K N 1.673 122.077 120.400 0.008 0.000 3.146 100 K HA 0.653 4.973 4.320 0.001 0.000 0.168 100 K C 0.120 176.723 176.600 0.005 0.000 1.075 100 K CA 0.130 56.420 56.287 0.006 0.000 0.843 100 K CB 0.482 32.984 32.500 0.004 0.000 1.002 100 K HN 0.806 nan 8.250 nan 0.000 0.597 101 R N 0.000 120.504 120.500 0.006 0.000 2.786 101 R HA 0.000 4.340 4.340 0.001 0.000 0.208 101 R CA 0.000 nan 56.100 nan 0.000 0.921 101 R CB 0.000 nan 30.300 nan 0.000 0.687 101 R HN 0.000 nan 8.270 nan 0.000 0.535