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 3i9d_1_T 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 0.000 177.296 177.300 -0.006 0.000 1.155 2 P CA 0.000 63.097 63.100 -0.005 0.000 0.800 2 P CB 0.000 31.699 31.700 -0.001 0.000 0.726 3 K N 1.639 122.034 120.400 -0.008 0.000 2.171 3 K HA 0.164 4.484 4.320 0.000 0.000 0.274 3 K C 0.279 176.888 176.600 0.014 0.000 1.110 3 K CA -0.588 55.692 56.287 -0.011 0.000 0.952 3 K CB 0.489 32.975 32.500 -0.023 0.000 1.309 3 K HN 0.288 nan 8.250 nan 0.000 0.414 4 K N 2.195 122.611 120.400 0.027 0.000 2.392 4 K HA -0.133 4.187 4.320 0.000 0.000 0.259 4 K C -0.726 175.920 176.600 0.077 0.000 1.141 4 K CA 0.438 56.755 56.287 0.051 0.000 1.208 4 K CB -0.058 32.487 32.500 0.075 0.000 0.786 4 K HN 0.186 nan 8.250 nan 0.000 0.498 5 V N 6.636 126.565 119.914 0.026 0.000 2.532 5 V HA 0.547 4.667 4.120 0.000 0.000 0.295 5 V C 0.216 176.275 176.094 -0.059 0.000 1.041 5 V CA -0.818 61.484 62.300 0.003 0.000 0.926 5 V CB 1.130 32.952 31.823 -0.002 0.000 0.992 5 V HN 0.649 nan 8.190 nan 0.000 0.457 6 L N 2.377 123.522 121.223 -0.130 0.000 2.409 6 L HA 0.642 4.982 4.340 0.000 0.000 0.255 6 L C -0.472 176.296 176.870 -0.170 0.000 1.027 6 L CA -0.550 54.180 54.840 -0.184 0.000 0.834 6 L CB 2.844 44.697 42.059 -0.343 0.000 1.426 6 L HN 0.511 nan 8.230 nan 0.000 0.411 7 T N 0.681 115.157 114.554 -0.130 0.000 2.772 7 T HA 0.678 5.028 4.350 0.000 0.000 0.288 7 T C -0.067 174.576 174.700 -0.095 0.000 0.994 7 T CA -0.549 61.493 62.100 -0.096 0.000 0.951 7 T CB 1.553 70.390 68.868 -0.053 0.000 0.933 7 T HN 0.786 nan 8.240 nan 0.000 0.447 8 G N 1.417 110.157 108.800 -0.101 0.000 2.672 8 G HA2 0.641 4.601 3.960 0.000 0.000 0.292 8 G HA3 0.641 4.601 3.960 0.000 0.000 0.292 8 G C -0.961 173.898 174.900 -0.069 0.000 1.375 8 G CA -0.682 44.367 45.100 -0.084 0.000 0.890 8 G HN 0.669 nan 8.290 nan 0.000 0.476 9 V N 0.054 119.929 119.914 -0.066 0.000 2.644 9 V HA 0.449 4.569 4.120 0.000 0.000 0.295 9 V C 0.386 176.433 176.094 -0.079 0.000 1.053 9 V CA -0.794 61.473 62.300 -0.055 0.000 0.987 9 V CB 1.502 33.295 31.823 -0.049 0.000 1.006 9 V HN 0.498 nan 8.190 nan 0.000 0.472 10 V N 4.493 124.378 119.914 -0.048 0.000 2.461 10 V HA 0.185 4.305 4.120 0.000 0.000 0.275 10 V C 0.906 176.962 176.094 -0.064 0.000 1.047 10 V CA 0.316 62.585 62.300 -0.051 0.000 0.955 10 V CB 1.126 32.951 31.823 0.002 0.000 0.988 10 V HN 0.854 nan 8.190 nan 0.000 0.471 11 V N 1.739 121.584 119.914 -0.115 0.000 2.627 11 V HA 0.317 4.437 4.120 0.000 0.000 0.239 11 V C 0.827 176.914 176.094 -0.012 0.000 1.077 11 V CA 0.471 62.699 62.300 -0.120 0.000 1.103 11 V CB 0.407 31.979 31.823 -0.418 0.000 0.802 11 V HN 0.625 nan 8.190 nan 0.000 0.482 12 S N 1.446 117.139 115.700 -0.012 0.000 2.502 12 S HA 0.508 4.978 4.470 0.000 0.000 0.304 12 S C 0.021 174.637 174.600 0.026 0.000 1.097 12 S CA -0.001 58.218 58.200 0.032 0.000 1.045 12 S CB 1.512 64.745 63.200 0.055 0.000 1.019 12 S HN 0.767 nan 8.310 nan 0.000 0.481 13 D N 2.748 123.168 120.400 0.035 0.000 2.474 13 D HA 0.059 4.699 4.640 0.000 0.000 0.213 13 D C 0.495 176.816 176.300 0.035 0.000 1.120 13 D CA -0.115 53.907 54.000 0.036 0.000 0.836 13 D CB -0.049 40.775 40.800 0.040 0.000 1.019 13 D HN 0.453 nan 8.370 nan 0.000 0.507 14 K N 0.239 120.660 120.400 0.036 0.000 2.640 14 K HA 0.028 4.348 4.320 0.000 0.000 0.193 14 K C 0.899 177.519 176.600 0.033 0.000 1.036 14 K CA 0.497 56.804 56.287 0.033 0.000 0.962 14 K CB -0.135 32.386 32.500 0.035 0.000 0.791 14 K HN 0.285 nan 8.250 nan 0.000 0.491 15 M N -0.025 119.596 119.600 0.035 0.000 2.792 15 M HA 0.169 4.649 4.480 0.000 0.000 0.294 15 M C -0.155 176.167 176.300 0.035 0.000 1.215 15 M CA -0.641 54.681 55.300 0.036 0.000 0.883 15 M CB 1.494 34.118 32.600 0.040 0.000 1.620 15 M HN -0.097 nan 8.290 nan 0.000 0.511 16 Q N 0.779 120.603 119.800 0.039 0.000 2.278 16 Q HA 0.255 4.595 4.340 0.000 0.000 0.257 16 Q C -0.815 175.212 176.000 0.045 0.000 0.928 16 Q CA -0.310 55.517 55.803 0.039 0.000 0.932 16 Q CB 1.071 29.833 28.738 0.040 0.000 1.221 16 Q HN 0.470 nan 8.270 nan 0.000 0.434 17 K N 0.701 121.116 120.400 0.025 0.000 3.012 17 K HA -0.202 4.118 4.320 0.000 0.000 0.259 17 K C -0.831 175.769 176.600 -0.001 0.000 0.989 17 K CA 0.783 57.063 56.287 -0.012 0.000 0.728 17 K CB -1.575 30.932 32.500 0.011 0.000 1.260 17 K HN 0.625 nan 8.250 nan 0.000 0.480 18 T N -1.083 113.484 114.554 0.022 0.000 2.886 18 T HA 0.545 4.895 4.350 0.000 0.000 0.330 18 T C -0.874 173.841 174.700 0.025 0.000 1.488 18 T CA -0.426 61.699 62.100 0.040 0.000 1.054 18 T CB 2.381 71.296 68.868 0.078 0.000 1.348 18 T HN 0.313 nan 8.240 nan 0.000 0.489 19 V N -1.079 118.842 119.914 0.012 0.000 3.114 19 V HA 0.893 5.013 4.120 0.000 0.000 0.308 19 V C -0.754 175.337 176.094 -0.005 0.000 1.168 19 V CA -0.880 61.421 62.300 0.002 0.000 1.015 19 V CB 2.106 33.921 31.823 -0.013 0.000 1.050 19 V HN 0.850 nan 8.190 nan 0.000 0.433 20 T N 2.659 117.203 114.554 -0.017 0.000 2.733 20 T HA 0.591 4.941 4.350 0.000 0.000 0.294 20 T C -0.247 174.407 174.700 -0.077 0.000 0.956 20 T CA -0.229 61.850 62.100 -0.036 0.000 0.987 20 T CB 0.978 69.819 68.868 -0.045 0.000 0.920 20 T HN 0.772 nan 8.240 nan 0.000 0.470 21 V N 5.166 125.044 119.914 -0.059 0.000 2.350 21 V HA 0.302 4.422 4.120 0.000 0.000 0.276 21 V C -0.068 175.988 176.094 -0.063 0.000 1.028 21 V CA -0.901 61.350 62.300 -0.082 0.000 0.860 21 V CB 1.113 32.872 31.823 -0.107 0.000 0.990 21 V HN 0.627 nan 8.190 nan 0.000 0.453 22 L N 7.684 128.836 121.223 -0.118 0.000 2.282 22 L HA 0.425 4.765 4.340 0.000 0.000 0.287 22 L C -0.098 176.746 176.870 -0.043 0.000 1.075 22 L CA 0.310 55.085 54.840 -0.108 0.000 0.839 22 L CB 1.006 42.926 42.059 -0.231 0.000 1.219 22 L HN 0.456 nan 8.230 nan 0.000 0.434 23 V N 5.317 125.247 119.914 0.026 0.000 2.385 23 V HA 0.342 4.462 4.120 0.000 0.000 0.269 23 V C 0.401 176.522 176.094 0.046 0.000 1.043 23 V CA -0.622 61.688 62.300 0.018 0.000 0.906 23 V CB 1.101 32.935 31.823 0.019 0.000 0.995 23 V HN 0.666 nan 8.190 nan 0.000 0.467 24 E N 5.087 125.305 120.200 0.029 0.000 2.191 24 E HA 0.609 4.959 4.350 0.000 0.000 0.278 24 E C -0.344 176.292 176.600 0.060 0.000 0.972 24 E CA -0.779 55.651 56.400 0.051 0.000 0.804 24 E CB 1.431 31.156 29.700 0.042 0.000 1.110 24 E HN 0.771 nan 8.360 nan 0.000 0.394 25 R N 2.541 123.098 120.500 0.095 0.000 2.673 25 R HA 0.336 4.676 4.340 0.000 0.000 0.281 25 R C -1.039 175.378 176.300 0.194 0.000 0.991 25 R CA -0.873 55.297 56.100 0.117 0.000 0.896 25 R CB 1.502 31.863 30.300 0.102 0.000 1.201 25 R HN 0.455 nan 8.270 nan 0.000 0.457 26 Q N 2.727 122.643 119.800 0.192 0.000 2.351 26 Q HA 0.705 5.045 4.340 0.000 0.000 0.273 26 Q C -1.100 175.100 176.000 0.333 0.000 1.077 26 Q CA -0.953 54.971 55.803 0.203 0.000 0.843 26 Q CB 2.327 31.112 28.738 0.078 0.000 1.367 26 Q HN 0.703 nan 8.270 nan 0.000 0.449 27 F N -3.625 116.343 119.950 0.030 0.000 2.765 27 F HA 0.537 5.064 4.527 0.000 0.000 0.313 27 F C -3.271 172.556 175.800 0.046 0.000 1.136 27 F CA -2.229 55.789 58.000 0.030 0.000 0.952 27 F CB 0.561 39.573 39.000 0.019 0.000 1.268 27 F HN 0.308 nan 8.300 nan 0.000 0.441 28 P HA 0.092 nan 4.420 nan 0.000 0.271 28 P C -0.783 176.508 177.300 -0.015 0.000 1.220 28 P CA 0.236 63.315 63.100 -0.035 0.000 0.768 28 P CB 0.279 32.023 31.700 0.074 0.000 0.848 29 H N 7.008 125.993 119.070 -0.142 0.000 3.004 29 H HA 0.013 4.569 4.556 0.000 0.000 0.316 29 H C -1.248 174.149 175.328 0.116 0.000 1.014 29 H CA -1.443 54.600 56.048 -0.008 0.000 1.454 29 H CB 0.518 30.302 29.762 0.036 0.000 1.472 29 H HN 0.313 nan 8.280 nan 0.000 0.571 30 P HA -0.127 nan 4.420 nan 0.000 0.249 30 P C 0.705 178.122 177.300 0.194 0.000 1.227 30 P CA 0.617 63.802 63.100 0.141 0.000 0.753 30 P CB 0.147 31.874 31.700 0.046 0.000 0.966 31 L N -3.876 117.570 121.223 0.372 0.000 4.117 31 L HA 0.249 4.589 4.340 0.000 0.000 0.403 31 L C 0.320 176.893 176.870 -0.496 0.000 1.051 31 L CA 0.593 55.367 54.840 -0.110 0.000 1.521 31 L CB 0.047 41.964 42.059 -0.237 0.000 1.894 31 L HN -0.290 nan 8.230 nan 0.000 0.632 32 Y N -0.567 119.746 120.300 0.022 0.000 2.707 32 Y HA 0.644 5.194 4.550 0.000 0.000 0.249 32 Y C 1.757 177.635 175.900 -0.037 0.000 1.166 32 Y CA -0.214 57.823 58.100 -0.106 0.000 1.184 32 Y CB 0.379 38.657 38.460 -0.303 0.000 1.240 32 Y HN 0.095 nan 8.280 nan 0.000 0.547 33 G N 1.351 110.237 108.800 0.143 0.000 4.728 33 G HA2 -0.499 3.461 3.960 0.000 0.000 0.233 33 G HA3 -0.499 3.461 3.960 0.000 0.000 0.233 33 G C 0.718 175.671 174.900 0.089 0.000 1.486 33 G CA 0.831 45.994 45.100 0.105 0.000 1.349 33 G HN 0.421 nan 8.290 nan 0.000 0.779 34 K N 0.631 121.067 120.400 0.059 0.000 2.461 34 K HA -0.010 4.310 4.320 0.000 0.000 0.252 34 K C 0.312 176.894 176.600 -0.030 0.000 1.035 34 K CA 0.594 56.887 56.287 0.011 0.000 1.122 34 K CB -0.013 32.478 32.500 -0.014 0.000 0.739 34 K HN 0.504 nan 8.250 nan 0.000 0.452 35 V N 7.314 127.195 119.914 -0.056 0.000 2.415 35 V HA 0.113 4.233 4.120 0.000 0.000 0.267 35 V C 0.508 176.512 176.094 -0.150 0.000 1.042 35 V CA -0.062 62.170 62.300 -0.113 0.000 1.000 35 V CB -0.266 31.522 31.823 -0.060 0.000 1.015 35 V HN 0.564 nan 8.190 nan 0.000 0.478 36 I N 2.676 123.067 120.570 -0.300 0.000 2.377 36 I HA 0.624 4.794 4.170 0.000 0.000 0.293 36 I C -0.126 175.858 176.117 -0.221 0.000 0.987 36 I CA -0.783 60.369 61.300 -0.247 0.000 1.185 36 I CB 1.300 39.141 38.000 -0.264 0.000 1.341 36 I HN 0.393 nan 8.210 nan 0.000 0.455 37 K N 5.666 126.027 120.400 -0.065 0.000 2.143 37 K HA 0.640 4.960 4.320 0.000 0.000 0.272 37 K C -0.626 176.019 176.600 0.075 0.000 1.001 37 K CA -0.778 55.520 56.287 0.018 0.000 0.915 37 K CB 2.036 34.551 32.500 0.024 0.000 1.047 37 K HN 0.605 nan 8.250 nan 0.000 0.458 38 R N 0.153 120.736 120.500 0.138 0.000 2.799 38 R HA 0.369 4.709 4.340 0.000 0.000 0.270 38 R C -1.571 174.799 176.300 0.117 0.000 1.010 38 R CA -0.459 55.729 56.100 0.147 0.000 0.916 38 R CB 1.997 32.434 30.300 0.228 0.000 1.228 38 R HN 0.849 nan 8.270 nan 0.000 0.469 39 S N 0.843 116.602 115.700 0.098 0.000 2.546 39 S HA 0.530 5.000 4.470 0.000 0.000 0.272 39 S C -1.476 173.159 174.600 0.058 0.000 1.140 39 S CA -1.005 57.243 58.200 0.080 0.000 0.920 39 S CB 1.853 65.099 63.200 0.077 0.000 1.083 39 S HN 0.555 nan 8.310 nan 0.000 0.476 40 K N 1.413 121.839 120.400 0.043 0.000 2.371 40 K HA 0.446 4.766 4.320 0.000 0.000 0.251 40 K C -1.264 175.278 176.600 -0.095 0.000 0.934 40 K CA -0.684 55.572 56.287 -0.051 0.000 0.798 40 K CB 1.410 33.840 32.500 -0.116 0.000 1.204 40 K HN 0.687 nan 8.250 nan 0.000 0.427 41 K N 3.387 123.687 120.400 -0.166 0.000 2.248 41 K HA 0.200 4.520 4.320 0.000 0.000 0.281 41 K C -1.178 175.270 176.600 -0.254 0.000 1.054 41 K CA -0.424 55.780 56.287 -0.138 0.000 0.903 41 K CB 0.685 33.141 32.500 -0.073 0.000 1.077 41 K HN 0.395 nan 8.250 nan 0.000 0.474 42 Y N 1.976 122.206 120.300 -0.117 0.000 2.409 42 Y HA 0.352 4.902 4.550 0.000 0.000 0.339 42 Y C 0.143 175.999 175.900 -0.072 0.000 1.033 42 Y CA -0.900 57.129 58.100 -0.120 0.000 1.094 42 Y CB 1.331 39.600 38.460 -0.318 0.000 1.210 42 Y HN 0.245 nan 8.280 nan 0.000 0.456 43 L N 3.329 124.648 121.223 0.161 0.000 2.296 43 L HA 0.801 5.141 4.340 0.000 0.000 0.286 43 L C -0.309 176.664 176.870 0.173 0.000 1.023 43 L CA -0.752 54.159 54.840 0.118 0.000 0.812 43 L CB 1.226 43.342 42.059 0.095 0.000 1.223 43 L HN 0.745 nan 8.230 nan 0.000 0.421 44 A N 1.735 124.624 122.820 0.115 0.000 2.380 44 A HA 0.526 4.846 4.320 0.000 0.000 0.315 44 A C -1.211 176.443 177.584 0.116 0.000 1.101 44 A CA -0.599 51.520 52.037 0.138 0.000 0.771 44 A CB 1.119 20.156 19.000 0.063 0.000 1.287 44 A HN 0.736 nan 8.150 nan 0.000 0.436 45 H N 0.650 119.735 119.070 0.026 0.000 2.767 45 H HA 0.435 4.991 4.556 0.000 0.000 0.316 45 H C -1.160 174.157 175.328 -0.019 0.000 1.059 45 H CA 0.555 56.608 56.048 0.009 0.000 1.461 45 H CB 0.831 30.602 29.762 0.014 0.000 1.475 45 H HN 0.501 nan 8.280 nan 0.000 0.531 46 D N 6.174 126.323 120.400 -0.418 0.000 2.443 46 D HA 0.224 4.864 4.640 0.000 0.000 0.281 46 D C -2.008 174.101 176.300 -0.318 0.000 1.210 46 D CA -2.207 51.621 54.000 -0.285 0.000 0.875 46 D CB 1.032 41.777 40.800 -0.091 0.000 1.125 46 D HN 0.359 nan 8.370 nan 0.000 0.503 47 P HA -0.154 nan 4.420 nan 0.000 0.217 47 P C -0.095 177.165 177.300 -0.066 0.000 1.158 47 P CA 1.343 64.310 63.100 -0.221 0.000 0.887 47 P CB 0.297 31.934 31.700 -0.105 0.000 0.792 48 E N -1.157 119.033 120.200 -0.016 0.000 2.542 48 E HA 0.091 4.441 4.350 0.000 0.000 0.224 48 E C -0.213 176.399 176.600 0.020 0.000 1.110 48 E CA -0.270 56.134 56.400 0.006 0.000 1.350 48 E CB -0.635 29.071 29.700 0.010 0.000 1.302 48 E HN 0.070 nan 8.360 nan 0.000 0.435 49 E N 2.395 122.611 120.200 0.027 0.000 1.323 49 E HA -0.274 4.076 4.350 0.000 0.000 0.168 49 E C -0.086 176.538 176.600 0.041 0.000 0.945 49 E CA 0.843 57.275 56.400 0.052 0.000 0.445 49 E CB -0.575 29.140 29.700 0.026 0.000 1.045 49 E HN 0.457 nan 8.360 nan 0.000 0.249 50 K N 0.631 121.060 120.400 0.049 0.000 2.455 50 K HA 0.148 4.468 4.320 0.000 0.000 0.206 50 K C -0.637 175.738 176.600 -0.376 0.000 1.027 50 K CA -0.363 55.828 56.287 -0.161 0.000 1.113 50 K CB 0.415 32.761 32.500 -0.256 0.000 0.850 50 K HN 0.132 nan 8.250 nan 0.000 0.503 51 Y N 1.670 121.956 120.300 -0.023 0.000 2.536 51 Y HA 0.465 5.015 4.550 0.000 0.000 0.347 51 Y C -0.012 175.878 175.900 -0.016 0.000 1.000 51 Y CA -1.104 56.984 58.100 -0.020 0.000 1.051 51 Y CB 1.743 40.190 38.460 -0.023 0.000 1.259 51 Y HN -0.035 nan 8.280 nan 0.000 0.468 52 K N 0.277 120.752 120.400 0.125 0.000 2.454 52 K HA 0.400 4.720 4.320 0.000 0.000 0.279 52 K C -1.575 175.057 176.600 0.054 0.000 1.020 52 K CA -0.947 55.383 56.287 0.071 0.000 0.850 52 K CB 0.529 33.050 32.500 0.036 0.000 1.529 52 K HN 0.512 nan 8.250 nan 0.000 0.390 53 L N 1.192 122.437 121.223 0.037 0.000 2.628 53 L HA 0.140 4.480 4.340 0.000 0.000 0.292 53 L C 1.793 178.679 176.870 0.026 0.000 1.250 53 L CA 2.819 57.677 54.840 0.029 0.000 0.892 53 L CB -0.648 41.429 42.059 0.030 0.000 1.138 53 L HN 1.065 nan 8.230 nan 0.000 0.502 54 G N 1.628 110.440 108.800 0.021 0.000 2.358 54 G HA2 -0.285 3.675 3.960 0.000 0.000 0.224 54 G HA3 -0.285 3.675 3.960 0.000 0.000 0.224 54 G C 0.203 175.117 174.900 0.024 0.000 1.073 54 G CA 0.070 45.182 45.100 0.019 0.000 0.635 54 G HN 0.649 nan 8.290 nan 0.000 0.509 55 D N 1.247 121.673 120.400 0.042 0.000 2.581 55 D HA 0.367 5.007 4.640 0.000 0.000 0.238 55 D C 0.471 176.801 176.300 0.050 0.000 1.145 55 D CA 0.506 54.548 54.000 0.071 0.000 0.866 55 D CB 1.226 42.121 40.800 0.160 0.000 1.151 55 D HN 0.312 nan 8.370 nan 0.000 0.500 56 V N 4.290 124.228 119.914 0.040 0.000 2.364 56 V HA 0.354 4.474 4.120 0.000 0.000 0.272 56 V C 0.545 176.655 176.094 0.026 0.000 1.036 56 V CA -0.433 61.877 62.300 0.017 0.000 0.880 56 V CB 0.784 32.613 31.823 0.010 0.000 0.991 56 V HN 0.416 nan 8.190 nan 0.000 0.460 57 V N 2.492 122.404 119.914 -0.004 0.000 3.164 57 V HA 0.788 4.908 4.120 0.000 0.000 0.313 57 V C -0.757 175.301 176.094 -0.060 0.000 1.188 57 V CA -0.865 61.425 62.300 -0.017 0.000 1.058 57 V CB 2.545 34.335 31.823 -0.055 0.000 1.110 57 V HN 0.747 nan 8.190 nan 0.000 0.453 58 E N 1.559 121.719 120.200 -0.066 0.000 2.272 58 E HA 0.638 4.988 4.350 0.000 0.000 0.269 58 E C -1.322 175.225 176.600 -0.087 0.000 0.877 58 E CA -0.765 55.587 56.400 -0.081 0.000 0.755 58 E CB 2.554 32.228 29.700 -0.043 0.000 1.192 58 E HN 0.819 nan 8.360 nan 0.000 0.422 59 I N -0.220 120.287 120.570 -0.105 0.000 3.002 59 I HA 0.618 4.788 4.170 0.000 0.000 0.310 59 I C -0.726 175.465 176.117 0.123 0.000 1.087 59 I CA -1.198 60.093 61.300 -0.016 0.000 1.017 59 I CB 1.571 39.533 38.000 -0.063 0.000 1.226 59 I HN 0.622 nan 8.210 nan 0.000 0.443 60 I N 2.005 122.727 120.570 0.252 0.000 2.466 60 I HA 0.302 4.472 4.170 0.000 0.000 0.289 60 I C 0.265 176.400 176.117 0.032 0.000 1.026 60 I CA -0.479 60.937 61.300 0.194 0.000 1.078 60 I CB 1.682 39.717 38.000 0.058 0.000 1.249 60 I HN 0.890 nan 8.210 nan 0.000 0.429 61 E N 6.286 126.441 120.200 -0.076 0.000 2.729 61 E HA 0.046 4.396 4.350 0.000 0.000 0.246 61 E C -0.944 175.447 176.600 -0.348 0.000 0.984 61 E CA 0.430 56.512 56.400 -0.529 0.000 0.951 61 E CB 0.438 30.021 29.700 -0.195 0.000 0.914 61 E HN 0.682 nan 8.360 nan 0.000 0.509 62 S N 4.157 119.603 115.700 -0.423 0.000 2.880 62 S HA 0.405 4.875 4.470 0.000 0.000 0.308 62 S C -0.300 174.186 174.600 -0.191 0.000 1.195 62 S CA -1.195 56.871 58.200 -0.223 0.000 0.866 62 S CB 0.663 63.776 63.200 -0.146 0.000 1.254 62 S HN 0.646 nan 8.310 nan 0.000 0.571 63 R N 1.149 121.573 120.500 -0.127 0.000 2.756 63 R HA 0.254 4.594 4.340 0.000 0.000 0.264 63 R C -2.664 173.566 176.300 -0.116 0.000 1.026 63 R CA -0.932 55.105 56.100 -0.105 0.000 1.121 63 R CB -0.380 29.872 30.300 -0.080 0.000 0.999 63 R HN 0.352 nan 8.270 nan 0.000 0.449 64 P HA 0.103 nan 4.420 nan 0.000 0.282 64 P C -0.205 177.038 177.300 -0.094 0.000 1.274 64 P CA -0.064 62.985 63.100 -0.086 0.000 0.770 64 P CB 0.680 32.342 31.700 -0.064 0.000 0.867 65 I N 1.189 121.694 120.570 -0.108 0.000 2.585 65 I HA 0.017 4.187 4.170 0.000 0.000 0.254 65 I C 0.913 176.973 176.117 -0.095 0.000 1.129 65 I CA 1.137 62.341 61.300 -0.159 0.000 1.455 65 I CB -0.309 37.540 38.000 -0.252 0.000 1.111 65 I HN 0.400 nan 8.210 nan 0.000 0.433 66 S N -0.718 114.951 115.700 -0.051 0.000 2.614 66 S HA 0.244 4.714 4.470 0.000 0.000 0.280 66 S C -0.588 174.009 174.600 -0.004 0.000 1.111 66 S CA -1.245 56.941 58.200 -0.023 0.000 0.847 66 S CB 0.715 63.909 63.200 -0.010 0.000 1.079 66 S HN 0.169 nan 8.310 nan 0.000 0.452 67 K N 0.803 121.203 120.400 -0.001 0.000 2.611 67 K HA -0.056 4.264 4.320 0.000 0.000 0.280 67 K C 0.930 177.542 176.600 0.021 0.000 0.964 67 K CA 1.196 57.487 56.287 0.007 0.000 1.029 67 K CB 0.037 32.541 32.500 0.006 0.000 0.862 67 K HN 1.040 nan 8.250 nan 0.000 0.501 68 R N 0.823 121.340 120.500 0.027 0.000 3.977 68 R HA -0.204 4.136 4.340 0.000 0.000 0.428 68 R C -0.866 175.478 176.300 0.074 0.000 1.079 68 R CA 2.310 58.434 56.100 0.041 0.000 1.269 68 R CB -1.356 28.962 30.300 0.030 0.000 1.856 68 R HN 0.690 nan 8.270 nan 0.000 0.551 69 K N 0.179 120.621 120.400 0.070 0.000 2.687 69 K HA 0.330 4.650 4.320 0.000 0.000 0.197 69 K C -0.689 175.955 176.600 0.073 0.000 1.049 69 K CA -0.674 55.673 56.287 0.100 0.000 1.030 69 K CB 0.598 33.141 32.500 0.072 0.000 1.261 69 K HN 0.022 nan 8.250 nan 0.000 0.565 70 R N 1.980 122.550 120.500 0.117 0.000 2.791 70 R HA 0.323 4.663 4.340 0.000 0.000 0.357 70 R C -1.375 174.731 176.300 -0.324 0.000 1.173 70 R CA -0.001 56.058 56.100 -0.069 0.000 1.060 70 R CB 0.074 30.319 30.300 -0.091 0.000 1.406 70 R HN 0.267 nan 8.270 nan 0.000 0.580 71 F N -1.080 118.891 119.950 0.035 0.000 2.608 71 F HA 0.504 5.031 4.527 0.000 0.000 0.309 71 F C 0.011 175.823 175.800 0.020 0.000 1.103 71 F CA -0.853 57.154 58.000 0.012 0.000 0.954 71 F CB 1.871 40.873 39.000 0.002 0.000 1.267 71 F HN -0.266 nan 8.300 nan 0.000 0.444 72 R N 1.839 122.449 120.500 0.184 0.000 2.494 72 R HA 0.660 5.000 4.340 0.000 0.000 0.305 72 R C -1.268 175.073 176.300 0.068 0.000 0.959 72 R CA -1.015 55.159 56.100 0.122 0.000 0.864 72 R CB 2.217 32.566 30.300 0.081 0.000 1.159 72 R HN 0.389 nan 8.270 nan 0.000 0.446 73 V N 4.508 124.401 119.914 -0.035 0.000 2.763 73 V HA -0.099 4.021 4.120 0.000 0.000 0.306 73 V C 1.354 177.407 176.094 -0.068 0.000 1.059 73 V CA 0.242 62.454 62.300 -0.146 0.000 1.138 73 V CB 0.725 32.282 31.823 -0.444 0.000 0.940 73 V HN 0.685 nan 8.190 nan 0.000 0.489 74 L N 4.546 125.740 121.223 -0.047 0.000 2.189 74 L HA 0.299 4.639 4.340 0.000 0.000 0.199 74 L C 0.911 177.800 176.870 0.032 0.000 1.074 74 L CA 1.554 56.395 54.840 0.001 0.000 0.783 74 L CB -0.055 42.007 42.059 0.004 0.000 0.955 74 L HN 0.996 nan 8.230 nan 0.000 0.460 75 R N -1.494 119.033 120.500 0.045 0.000 3.112 75 R HA 0.218 4.558 4.340 0.000 0.000 0.271 75 R C -1.285 175.108 176.300 0.156 0.000 1.008 75 R CA -0.933 55.241 56.100 0.124 0.000 0.903 75 R CB 0.475 30.822 30.300 0.078 0.000 1.267 75 R HN -0.089 nan 8.270 nan 0.000 0.514 76 L N 1.209 122.572 121.223 0.233 0.000 2.482 76 L HA 0.185 4.525 4.340 0.000 0.000 0.273 76 L C 0.100 177.022 176.870 0.087 0.000 1.228 76 L CA 0.633 55.587 54.840 0.190 0.000 0.827 76 L CB 1.304 43.420 42.059 0.096 0.000 1.099 76 L HN 0.675 nan 8.230 nan 0.000 0.494 77 V N 1.581 121.532 119.914 0.063 0.000 3.309 77 V HA 0.233 4.353 4.120 0.000 0.000 0.268 77 V C 0.540 176.648 176.094 0.022 0.000 1.631 77 V CA 0.517 62.837 62.300 0.033 0.000 1.018 77 V CB 0.199 32.035 31.823 0.022 0.000 0.841 77 V HN 0.927 nan 8.190 nan 0.000 0.418 78 E N 0.107 120.322 120.200 0.026 0.000 2.969 78 E HA 0.085 4.435 4.350 0.000 0.000 0.120 78 E C 0.081 176.690 176.600 0.015 0.000 0.851 78 E CA 0.203 56.612 56.400 0.015 0.000 1.477 78 E CB 0.328 30.035 29.700 0.012 0.000 0.952 78 E HN 0.242 nan 8.360 nan 0.000 0.388 79 S N -0.388 115.323 115.700 0.017 0.000 3.116 79 S HA 0.139 4.609 4.470 0.000 0.000 0.367 79 S C 0.849 175.452 174.600 0.005 0.000 1.202 79 S CA 1.752 59.959 58.200 0.012 0.000 1.018 79 S CB 0.065 63.261 63.200 -0.008 0.000 0.726 79 S HN 0.696 nan 8.310 nan 0.000 0.506 80 G N 5.473 114.278 108.800 0.008 0.000 4.278 80 G HA2 -0.072 3.888 3.960 0.000 0.000 0.160 80 G HA3 -0.072 3.888 3.960 0.000 0.000 0.160 80 G C -0.536 174.369 174.900 0.008 0.000 2.002 80 G CA -0.609 44.494 45.100 0.005 0.000 1.013 80 G HN 0.750 nan 8.290 nan 0.000 0.315 81 R N 1.035 121.540 120.500 0.008 0.000 2.584 81 R HA 0.141 4.481 4.340 0.000 0.000 0.315 81 R C 0.902 177.209 176.300 0.012 0.000 0.863 81 R CA 0.536 56.641 56.100 0.009 0.000 1.139 81 R CB 0.196 30.501 30.300 0.009 0.000 0.880 81 R HN 0.266 nan 8.270 nan 0.000 0.413 82 M N 1.925 121.533 119.600 0.013 0.000 2.538 82 M HA -0.061 4.419 4.480 0.000 0.000 0.259 82 M C 1.220 177.533 176.300 0.021 0.000 1.217 82 M CA 0.760 56.070 55.300 0.018 0.000 1.131 82 M CB -0.310 32.299 32.600 0.015 0.000 1.382 82 M HN 0.588 nan 8.290 nan 0.000 0.520 83 D N 0.755 121.165 120.400 0.016 0.000 2.357 83 D HA -0.182 4.458 4.640 0.000 0.000 0.216 83 D C 1.723 178.037 176.300 0.023 0.000 0.973 83 D CA 1.045 55.055 54.000 0.016 0.000 0.912 83 D CB -0.512 40.295 40.800 0.011 0.000 0.900 83 D HN 0.350 nan 8.370 nan 0.000 0.501 84 L N 0.120 121.360 121.223 0.027 0.000 2.121 84 L HA -0.047 4.293 4.340 0.000 0.000 0.200 84 L C 2.602 179.510 176.870 0.064 0.000 1.077 84 L CA 0.284 55.145 54.840 0.036 0.000 0.766 84 L CB -0.459 41.612 42.059 0.021 0.000 0.931 84 L HN -0.133 nan 8.230 nan 0.000 0.452 85 V N 0.323 120.272 119.914 0.058 0.000 3.099 85 V HA -0.208 3.912 4.120 0.000 0.000 0.269 85 V C 2.324 178.488 176.094 0.115 0.000 1.150 85 V CA 1.247 63.606 62.300 0.097 0.000 1.165 85 V CB -0.756 31.106 31.823 0.065 0.000 0.756 85 V HN 0.405 nan 8.190 nan 0.000 0.527 86 E N 0.154 120.396 120.200 0.070 0.000 2.038 86 E HA -0.051 4.299 4.350 0.000 0.000 0.190 86 E C 2.274 178.892 176.600 0.030 0.000 0.967 86 E CA 0.514 56.936 56.400 0.038 0.000 0.816 86 E CB -0.326 29.385 29.700 0.019 0.000 0.784 86 E HN 0.422 nan 8.360 nan 0.000 0.456 87 K N 0.868 121.290 120.400 0.038 0.000 2.144 87 K HA -0.224 4.096 4.320 0.000 0.000 0.209 87 K C 2.183 178.800 176.600 0.030 0.000 1.047 87 K CA 1.344 57.646 56.287 0.025 0.000 0.927 87 K CB -0.987 31.538 32.500 0.042 0.000 0.716 87 K HN 0.249 nan 8.250 nan 0.000 0.454 88 Y N 1.009 121.284 120.300 -0.041 0.000 2.220 88 Y HA -0.043 4.507 4.550 0.000 0.000 0.291 88 Y C 2.078 177.933 175.900 -0.075 0.000 1.129 88 Y CA 1.167 59.237 58.100 -0.050 0.000 1.161 88 Y CB -0.190 38.254 38.460 -0.027 0.000 0.997 88 Y HN -0.075 nan 8.280 nan 0.000 0.522 89 L N -0.441 120.681 121.223 -0.168 0.000 2.341 89 L HA -0.107 4.233 4.340 0.000 0.000 0.214 89 L C 1.792 178.523 176.870 -0.231 0.000 1.115 89 L CA 0.102 54.789 54.840 -0.254 0.000 0.820 89 L CB -0.182 41.844 42.059 -0.055 0.000 0.944 89 L HN 0.270 nan 8.230 nan 0.000 0.452 90 I N -0.578 119.889 120.570 -0.172 0.000 2.617 90 I HA -0.173 3.997 4.170 0.000 0.000 0.256 90 I C 2.520 178.494 176.117 -0.238 0.000 1.167 90 I CA 0.995 62.203 61.300 -0.154 0.000 1.469 90 I CB -1.006 36.938 38.000 -0.094 0.000 1.098 90 I HN 0.291 nan 8.210 nan 0.000 0.436 91 R N 0.904 121.217 120.500 -0.312 0.000 2.083 91 R HA -0.157 4.183 4.340 0.000 0.000 0.237 91 R C 2.396 178.228 176.300 -0.781 0.000 1.137 91 R CA 1.370 57.198 56.100 -0.453 0.000 0.951 91 R CB 0.047 30.104 30.300 -0.406 0.000 0.851 91 R HN 0.167 nan 8.270 nan 0.000 0.434 92 R N 0.368 120.447 120.500 -0.702 0.000 2.115 92 R HA -0.118 4.222 4.340 0.000 0.000 0.226 92 R C 2.086 178.186 176.300 -0.334 0.000 1.100 92 R CA 1.123 56.852 56.100 -0.618 0.000 0.980 92 R CB -0.626 29.427 30.300 -0.413 0.000 0.875 92 R HN 0.495 nan 8.270 nan 0.000 0.445 93 Q N 0.641 120.287 119.800 -0.258 0.000 2.226 93 Q HA -0.076 4.264 4.340 0.000 0.000 0.204 93 Q C 1.428 177.366 176.000 -0.103 0.000 0.975 93 Q CA 1.079 56.801 55.803 -0.135 0.000 0.866 93 Q CB 0.070 28.741 28.738 -0.111 0.000 0.915 93 Q HN 0.396 nan 8.270 nan 0.000 0.440 94 N N -0.693 117.910 118.700 -0.163 0.000 2.135 94 N HA -0.134 4.606 4.740 0.000 0.000 0.186 94 N C 1.460 177.006 175.510 0.060 0.000 1.027 94 N CA 0.926 53.932 53.050 -0.072 0.000 0.849 94 N CB -0.141 38.283 38.487 -0.104 0.000 1.002 94 N HN 0.269 nan 8.380 nan 0.000 0.425 95 Y N 2.017 122.290 120.300 -0.045 0.000 2.132 95 Y HA -0.267 4.283 4.550 0.000 0.000 0.280 95 Y C 2.542 178.425 175.900 -0.029 0.000 1.193 95 Y CA 1.312 59.389 58.100 -0.037 0.000 1.157 95 Y CB -1.143 37.291 38.460 -0.044 0.000 0.966 95 Y HN 0.218 nan 8.280 nan 0.000 0.511 96 E N 0.354 120.636 120.200 0.137 0.000 2.114 96 E HA -0.185 4.165 4.350 0.000 0.000 0.199 96 E C 1.774 178.404 176.600 0.049 0.000 1.008 96 E CA 2.132 58.572 56.400 0.067 0.000 0.810 96 E CB -0.570 29.149 29.700 0.032 0.000 0.739 96 E HN 0.266 nan 8.360 nan 0.000 0.456 97 S N -0.427 115.302 115.700 0.049 0.000 2.607 97 S HA 0.148 4.618 4.470 0.000 0.000 0.224 97 S C 1.503 176.126 174.600 0.037 0.000 0.969 97 S CA 0.313 58.533 58.200 0.033 0.000 0.927 97 S CB -0.026 63.188 63.200 0.023 0.000 0.772 97 S HN 0.250 nan 8.310 nan 0.000 0.533 98 L N 1.202 122.457 121.223 0.053 0.000 2.286 98 L HA 0.119 4.459 4.340 0.000 0.000 0.203 98 L C 0.988 177.863 176.870 0.009 0.000 1.068 98 L CA -0.049 54.812 54.840 0.034 0.000 0.811 98 L CB -0.541 41.543 42.059 0.042 0.000 0.989 98 L HN 0.275 nan 8.230 nan 0.000 0.467 99 S N 1.603 117.307 115.700 0.007 0.000 3.332 99 S HA -0.195 4.275 4.470 0.000 0.000 0.398 99 S C 0.284 174.881 174.600 -0.006 0.000 1.174 99 S CA -0.182 58.015 58.200 -0.005 0.000 0.953 99 S CB -0.289 62.912 63.200 0.003 0.000 0.664 99 S HN 0.098 nan 8.310 nan 0.000 0.491 100 K N 2.348 122.740 120.400 -0.012 0.000 2.166 100 K HA 0.182 4.502 4.320 0.000 0.000 0.258 100 K C 0.479 177.075 176.600 -0.006 0.000 1.207 100 K CA 0.861 57.142 56.287 -0.010 0.000 1.227 100 K CB -0.492 32.000 32.500 -0.013 0.000 0.872 100 K HN 0.726 nan 8.250 nan 0.000 0.426 101 R N 0.000 120.498 120.500 -0.003 0.000 2.786 101 R HA 0.000 4.340 4.340 0.000 0.000 0.208 101 R CA 0.000 56.099 56.100 -0.001 0.000 0.921 101 R CB 0.000 30.300 30.300 -0.001 0.000 0.687 101 R HN 0.000 nan 8.270 nan 0.000 0.535