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 3huy_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 0.000 177.288 177.300 -0.020 0.000 1.155 2 P CA 0.000 63.091 63.100 -0.015 0.000 0.800 2 P CB 0.000 31.693 31.700 -0.012 0.000 0.726 3 K N 0.865 121.247 120.400 -0.030 0.000 2.441 3 K HA 0.017 4.337 4.320 -0.000 0.000 0.273 3 K C 0.501 177.087 176.600 -0.024 0.000 1.090 3 K CA 0.236 56.496 56.287 -0.044 0.000 1.158 3 K CB 0.126 32.595 32.500 -0.052 0.000 0.847 3 K HN 0.297 nan 8.250 nan 0.000 0.483 4 K N 2.436 122.826 120.400 -0.017 0.000 2.448 4 K HA 0.033 4.353 4.320 -0.000 0.000 0.278 4 K C -0.887 175.741 176.600 0.047 0.000 1.009 4 K CA -0.023 56.278 56.287 0.023 0.000 0.995 4 K CB 0.708 33.242 32.500 0.057 0.000 0.917 4 K HN 0.284 nan 8.250 nan 0.000 0.481 5 V N 6.264 126.196 119.914 0.030 0.000 2.483 5 V HA 0.430 4.550 4.120 -0.000 0.000 0.297 5 V C -0.803 175.285 176.094 -0.010 0.000 1.027 5 V CA -0.923 61.389 62.300 0.021 0.000 0.855 5 V CB 0.989 32.817 31.823 0.009 0.000 0.995 5 V HN 0.630 nan 8.190 nan 0.000 0.424 6 L N 3.240 124.432 121.223 -0.052 0.000 2.271 6 L HA 0.974 5.314 4.340 -0.000 0.000 0.265 6 L C 0.202 177.025 176.870 -0.078 0.000 1.013 6 L CA -0.566 54.221 54.840 -0.090 0.000 0.820 6 L CB 2.000 43.937 42.059 -0.203 0.000 1.352 6 L HN 0.709 nan 8.230 nan 0.000 0.443 7 T N -1.793 112.727 114.554 -0.057 0.000 2.937 7 T HA 0.851 5.201 4.350 -0.000 0.000 0.297 7 T C -0.233 174.449 174.700 -0.030 0.000 0.991 7 T CA -0.532 61.544 62.100 -0.039 0.000 0.990 7 T CB 1.421 70.279 68.868 -0.018 0.000 0.991 7 T HN 0.997 nan 8.240 nan 0.000 0.440 8 G N 0.966 109.745 108.800 -0.035 0.000 2.827 8 G HA2 0.657 4.617 3.960 -0.000 0.000 0.296 8 G HA3 0.657 4.617 3.960 -0.000 0.000 0.296 8 G C -1.360 173.527 174.900 -0.021 0.000 1.362 8 G CA -0.837 44.248 45.100 -0.025 0.000 0.809 8 G HN 0.802 nan 8.290 nan 0.000 0.522 9 V N 0.230 120.130 119.914 -0.023 0.000 2.481 9 V HA 0.412 4.532 4.120 -0.000 0.000 0.286 9 V C 0.258 176.341 176.094 -0.019 0.000 1.042 9 V CA -0.717 61.578 62.300 -0.009 0.000 0.928 9 V CB 1.501 33.326 31.823 0.003 0.000 0.986 9 V HN 0.496 nan 8.190 nan 0.000 0.462 10 V N 5.480 125.398 119.914 0.007 0.000 2.338 10 V HA 0.066 4.186 4.120 -0.000 0.000 0.255 10 V C 0.938 177.048 176.094 0.027 0.000 1.082 10 V CA 0.071 62.377 62.300 0.011 0.000 0.951 10 V CB 0.832 32.681 31.823 0.043 0.000 1.102 10 V HN 0.844 nan 8.190 nan 0.000 0.489 11 V N 1.555 121.474 119.914 0.008 0.000 3.499 11 V HA 0.527 4.647 4.120 -0.000 0.000 0.308 11 V C 0.450 176.600 176.094 0.092 0.000 1.319 11 V CA 0.524 62.864 62.300 0.067 0.000 1.194 11 V CB -0.303 31.553 31.823 0.055 0.000 1.072 11 V HN 0.768 nan 8.190 nan 0.000 0.426 12 S N 0.618 116.353 115.700 0.059 0.000 2.715 12 S HA 0.391 4.861 4.470 -0.000 0.000 0.290 12 S C -0.945 173.684 174.600 0.048 0.000 1.008 12 S CA 0.233 58.470 58.200 0.062 0.000 0.850 12 S CB 1.397 64.639 63.200 0.071 0.000 1.059 12 S HN 0.824 nan 8.310 nan 0.000 0.455 13 D N 0.980 121.410 120.400 0.049 0.000 2.530 13 D HA 0.234 4.874 4.640 -0.000 0.000 0.290 13 D C 0.634 176.960 176.300 0.044 0.000 1.398 13 D CA -0.313 53.715 54.000 0.047 0.000 0.848 13 D CB -0.059 40.772 40.800 0.052 0.000 1.279 13 D HN 0.272 nan 8.370 nan 0.000 0.483 14 K N 0.214 120.639 120.400 0.043 0.000 2.520 14 K HA 0.027 4.347 4.320 -0.000 0.000 0.198 14 K C 0.374 176.996 176.600 0.038 0.000 1.045 14 K CA 0.874 57.185 56.287 0.039 0.000 0.934 14 K CB -0.424 32.100 32.500 0.039 0.000 0.766 14 K HN 0.433 nan 8.250 nan 0.000 0.483 15 M N 0.413 120.038 119.600 0.042 0.000 2.528 15 M HA 0.171 4.651 4.480 -0.000 0.000 0.318 15 M C -0.180 176.147 176.300 0.046 0.000 1.195 15 M CA -0.560 54.766 55.300 0.044 0.000 1.000 15 M CB 1.500 34.129 32.600 0.049 0.000 1.615 15 M HN -0.096 nan 8.290 nan 0.000 0.469 16 Q N 1.555 121.383 119.800 0.047 0.000 2.297 16 Q HA 0.115 4.455 4.340 -0.000 0.000 0.267 16 Q C -0.443 175.593 176.000 0.060 0.000 1.006 16 Q CA 0.123 55.955 55.803 0.048 0.000 0.896 16 Q CB 0.241 29.006 28.738 0.046 0.000 1.186 16 Q HN 0.499 nan 8.270 nan 0.000 0.392 17 K N 0.323 120.749 120.400 0.044 0.000 3.016 17 K HA -0.191 4.129 4.320 -0.000 0.000 0.262 17 K C -0.804 175.816 176.600 0.033 0.000 1.043 17 K CA 0.811 57.110 56.287 0.021 0.000 0.761 17 K CB -1.601 30.928 32.500 0.048 0.000 1.230 17 K HN 0.636 nan 8.250 nan 0.000 0.485 18 T N -0.426 114.158 114.554 0.050 0.000 2.916 18 T HA 0.584 4.934 4.350 -0.000 0.000 0.305 18 T C -0.624 174.105 174.700 0.048 0.000 1.119 18 T CA -0.605 61.534 62.100 0.066 0.000 1.008 18 T CB 2.491 71.412 68.868 0.089 0.000 1.129 18 T HN 0.165 nan 8.240 nan 0.000 0.480 19 V N -0.654 119.284 119.914 0.040 0.000 2.789 19 V HA 0.807 4.927 4.120 -0.000 0.000 0.311 19 V C -0.357 175.749 176.094 0.019 0.000 1.073 19 V CA -0.953 61.364 62.300 0.027 0.000 0.921 19 V CB 1.749 33.579 31.823 0.012 0.000 1.009 19 V HN 0.884 nan 8.190 nan 0.000 0.426 20 T N 3.420 117.981 114.554 0.011 0.000 2.728 20 T HA 0.627 4.977 4.350 -0.000 0.000 0.296 20 T C -0.150 174.525 174.700 -0.043 0.000 0.940 20 T CA -0.303 61.789 62.100 -0.013 0.000 1.013 20 T CB 1.033 69.892 68.868 -0.015 0.000 0.912 20 T HN 0.717 nan 8.240 nan 0.000 0.484 21 V N 4.572 124.457 119.914 -0.047 0.000 2.495 21 V HA 0.449 4.569 4.120 -0.000 0.000 0.298 21 V C -0.336 175.709 176.094 -0.081 0.000 1.031 21 V CA -1.014 61.251 62.300 -0.058 0.000 0.871 21 V CB 1.771 33.565 31.823 -0.048 0.000 0.988 21 V HN 0.680 nan 8.190 nan 0.000 0.432 22 L N 6.316 127.463 121.223 -0.127 0.000 2.264 22 L HA 0.616 4.956 4.340 -0.000 0.000 0.289 22 L C -0.401 176.429 176.870 -0.066 0.000 1.044 22 L CA 0.180 54.922 54.840 -0.165 0.000 0.807 22 L CB 1.504 43.391 42.059 -0.286 0.000 1.192 22 L HN 0.472 nan 8.230 nan 0.000 0.425 23 V N 5.142 125.047 119.914 -0.014 0.000 2.357 23 V HA 0.382 4.502 4.120 -0.000 0.000 0.284 23 V C 0.087 176.191 176.094 0.018 0.000 1.018 23 V CA -0.810 61.511 62.300 0.035 0.000 0.841 23 V CB 1.235 33.144 31.823 0.142 0.000 0.991 23 V HN 0.723 nan 8.190 nan 0.000 0.437 24 E N 4.053 124.255 120.200 0.004 0.000 2.354 24 E HA 0.530 4.880 4.350 -0.000 0.000 0.269 24 E C -0.088 176.519 176.600 0.011 0.000 1.036 24 E CA -0.379 56.019 56.400 -0.002 0.000 0.876 24 E CB 1.315 31.010 29.700 -0.009 0.000 1.009 24 E HN 0.531 nan 8.360 nan 0.000 0.416 25 R N 2.052 122.554 120.500 0.002 0.000 2.548 25 R HA 0.136 4.476 4.340 -0.000 0.000 0.280 25 R C -1.586 174.682 176.300 -0.053 0.000 1.061 25 R CA -0.454 55.660 56.100 0.023 0.000 0.915 25 R CB 1.113 31.467 30.300 0.090 0.000 1.210 25 R HN 0.646 nan 8.270 nan 0.000 0.442 26 Q N 3.609 123.374 119.800 -0.059 0.000 2.413 26 Q HA 0.659 4.999 4.340 -0.000 0.000 0.276 26 Q C -1.183 174.771 176.000 -0.077 0.000 1.099 26 Q CA -0.903 54.775 55.803 -0.209 0.000 0.814 26 Q CB 2.250 30.904 28.738 -0.141 0.000 1.379 26 Q HN 0.445 nan 8.270 nan 0.000 0.436 27 F N -2.885 117.083 119.950 0.030 0.000 2.789 27 F HA 0.777 5.304 4.527 -0.000 0.000 0.319 27 F C -3.166 172.657 175.800 0.038 0.000 1.168 27 F CA -3.131 54.883 58.000 0.024 0.000 0.934 27 F CB 0.046 39.051 39.000 0.008 0.000 1.375 27 F HN 0.289 nan 8.300 nan 0.000 0.480 28 P HA 0.157 nan 4.420 nan 0.000 0.286 28 P C -0.993 176.550 177.300 0.405 0.000 1.269 28 P CA 0.068 63.348 63.100 0.301 0.000 0.787 28 P CB 0.395 32.193 31.700 0.164 0.000 0.920 29 H N 6.642 125.880 119.070 0.280 0.000 2.944 29 H HA 0.075 4.631 4.556 -0.000 0.000 0.278 29 H C -1.520 173.850 175.328 0.069 0.000 1.083 29 H CA -1.924 54.274 56.048 0.250 0.000 1.479 29 H CB 0.510 30.411 29.762 0.232 0.000 1.486 29 H HN 0.265 nan 8.280 nan 0.000 0.493 30 P HA -0.100 nan 4.420 nan 0.000 0.261 30 P C 0.385 177.604 177.300 -0.135 0.000 1.463 30 P CA 0.440 63.434 63.100 -0.176 0.000 0.834 30 P CB -0.190 31.337 31.700 -0.287 0.000 1.715 31 L N -2.674 118.555 121.223 0.010 0.000 4.451 31 L HA 0.111 4.451 4.340 -0.000 0.000 0.483 31 L C -0.104 176.641 176.870 -0.207 0.000 0.849 31 L CA 0.770 55.487 54.840 -0.204 0.000 2.090 31 L CB -0.536 41.214 42.059 -0.514 0.000 2.430 31 L HN -0.101 nan 8.230 nan 0.000 0.555 32 Y N -0.131 120.326 120.300 0.263 0.000 2.713 32 Y HA 0.541 5.091 4.550 -0.000 0.000 0.269 32 Y C 1.802 177.740 175.900 0.063 0.000 1.106 32 Y CA -0.188 57.928 58.100 0.027 0.000 1.174 32 Y CB 0.696 39.007 38.460 -0.248 0.000 1.186 32 Y HN 0.193 nan 8.280 nan 0.000 0.555 33 G N 1.459 110.389 108.800 0.217 0.000 3.504 33 G HA2 -0.488 3.472 3.960 -0.000 0.000 0.225 33 G HA3 -0.488 3.472 3.960 -0.000 0.000 0.225 33 G C 0.831 175.827 174.900 0.161 0.000 1.582 33 G CA 1.240 46.436 45.100 0.159 0.000 1.579 33 G HN 0.447 nan 8.290 nan 0.000 0.706 34 K N 0.476 120.964 120.400 0.148 0.000 2.620 34 K HA 0.142 4.462 4.320 -0.000 0.000 0.278 34 K C 0.410 177.087 176.600 0.128 0.000 0.967 34 K CA 0.519 56.872 56.287 0.111 0.000 1.017 34 K CB 0.149 32.698 32.500 0.081 0.000 0.853 34 K HN 0.252 nan 8.250 nan 0.000 0.504 35 V N 5.831 125.785 119.914 0.068 0.000 2.465 35 V HA 0.333 4.453 4.120 -0.000 0.000 0.279 35 V C 0.230 176.304 176.094 -0.033 0.000 1.045 35 V CA -0.417 61.902 62.300 0.031 0.000 0.938 35 V CB 0.477 32.305 31.823 0.007 0.000 0.986 35 V HN 0.632 nan 8.190 nan 0.000 0.467 36 I N 1.124 121.597 120.570 -0.162 0.000 2.582 36 I HA 0.640 4.810 4.170 -0.000 0.000 0.292 36 I C -0.473 175.367 176.117 -0.461 0.000 1.066 36 I CA -1.018 60.135 61.300 -0.246 0.000 1.053 36 I CB 1.992 39.912 38.000 -0.134 0.000 1.241 36 I HN 0.381 nan 8.210 nan 0.000 0.421 37 K N 4.112 124.355 120.400 -0.261 0.000 2.218 37 K HA 0.531 4.851 4.320 -0.000 0.000 0.276 37 K C -0.618 175.859 176.600 -0.203 0.000 1.022 37 K CA -0.520 55.633 56.287 -0.224 0.000 0.946 37 K CB 1.245 33.681 32.500 -0.107 0.000 1.000 37 K HN 0.548 nan 8.250 nan 0.000 0.468 38 R N 1.016 121.421 120.500 -0.158 0.000 2.522 38 R HA 0.150 4.490 4.340 -0.000 0.000 0.283 38 R C -1.049 175.245 176.300 -0.009 0.000 1.074 38 R CA -0.244 55.828 56.100 -0.047 0.000 0.925 38 R CB 1.395 31.716 30.300 0.035 0.000 1.205 38 R HN 0.818 nan 8.270 nan 0.000 0.436 39 S N 2.386 118.084 115.700 -0.004 0.000 2.767 39 S HA 0.719 5.189 4.470 -0.000 0.000 0.300 39 S C -0.793 173.771 174.600 -0.060 0.000 1.123 39 S CA -0.749 57.437 58.200 -0.023 0.000 0.992 39 S CB 1.739 64.922 63.200 -0.029 0.000 1.138 39 S HN 0.578 nan 8.310 nan 0.000 0.550 40 K N 0.154 120.472 120.400 -0.137 0.000 2.577 40 K HA 0.206 4.526 4.320 -0.000 0.000 0.267 40 K C -1.930 174.380 176.600 -0.484 0.000 0.979 40 K CA -0.385 55.724 56.287 -0.297 0.000 0.942 40 K CB 1.008 33.307 32.500 -0.336 0.000 1.343 40 K HN 0.724 nan 8.250 nan 0.000 0.436 41 K N 3.439 123.563 120.400 -0.459 0.000 2.205 41 K HA 0.299 4.619 4.320 -0.000 0.000 0.279 41 K C -0.979 175.303 176.600 -0.531 0.000 1.027 41 K CA -0.480 55.560 56.287 -0.411 0.000 0.932 41 K CB 0.749 33.082 32.500 -0.278 0.000 1.032 41 K HN 0.345 nan 8.250 nan 0.000 0.466 42 Y N 1.135 121.322 120.300 -0.187 0.000 2.485 42 Y HA 0.352 4.902 4.550 -0.000 0.000 0.345 42 Y C -0.089 175.737 175.900 -0.122 0.000 0.998 42 Y CA -1.074 56.904 58.100 -0.202 0.000 1.059 42 Y CB 1.514 39.701 38.460 -0.455 0.000 1.234 42 Y HN 0.245 nan 8.280 nan 0.000 0.461 43 L N 3.282 124.575 121.223 0.117 0.000 2.272 43 L HA 0.621 4.961 4.340 -0.000 0.000 0.284 43 L C 0.094 177.043 176.870 0.132 0.000 1.045 43 L CA -0.668 54.228 54.840 0.093 0.000 0.842 43 L CB 0.611 42.721 42.059 0.085 0.000 1.224 43 L HN 0.774 nan 8.230 nan 0.000 0.430 44 A N 2.062 124.936 122.820 0.090 0.000 2.322 44 A HA 0.292 4.612 4.320 -0.000 0.000 0.269 44 A C -0.611 177.048 177.584 0.126 0.000 1.094 44 A CA -0.293 51.806 52.037 0.103 0.000 0.807 44 A CB 0.255 19.258 19.000 0.004 0.000 1.047 44 A HN 0.733 nan 8.150 nan 0.000 0.487 45 H N 0.678 119.770 119.070 0.038 0.000 2.640 45 H HA 0.448 5.004 4.556 -0.000 0.000 0.297 45 H C -1.289 174.052 175.328 0.022 0.000 1.073 45 H CA -0.419 55.648 56.048 0.032 0.000 1.305 45 H CB 0.748 30.528 29.762 0.031 0.000 1.404 45 H HN 0.489 nan 8.280 nan 0.000 0.459 46 D N 7.324 127.541 120.400 -0.306 0.000 2.483 46 D HA 0.170 4.810 4.640 -0.000 0.000 0.281 46 D C -1.851 174.266 176.300 -0.306 0.000 1.174 46 D CA -2.398 51.464 54.000 -0.229 0.000 0.938 46 D CB 1.191 41.984 40.800 -0.012 0.000 1.002 46 D HN 0.410 nan 8.370 nan 0.000 0.501 47 P HA -0.103 nan 4.420 nan 0.000 0.220 47 P C 0.659 177.910 177.300 -0.082 0.000 1.148 47 P CA 0.784 63.715 63.100 -0.282 0.000 0.803 47 P CB 0.551 32.126 31.700 -0.208 0.000 0.782 48 E N 0.056 120.226 120.200 -0.050 0.000 2.476 48 E HA 0.007 4.357 4.350 -0.000 0.000 0.191 48 E C -0.204 176.396 176.600 -0.001 0.000 1.064 48 E CA -0.198 56.198 56.400 -0.008 0.000 0.866 48 E CB -0.301 29.404 29.700 0.009 0.000 0.952 48 E HN 0.297 nan 8.360 nan 0.000 0.492 49 E N 0.994 121.198 120.200 0.007 0.000 2.106 49 E HA -0.265 4.085 4.350 -0.000 0.000 0.175 49 E C 0.589 177.192 176.600 0.004 0.000 1.448 49 E CA 0.910 57.323 56.400 0.021 0.000 0.672 49 E CB -0.865 28.841 29.700 0.010 0.000 1.057 49 E HN 0.475 nan 8.360 nan 0.000 0.321 50 K N -0.996 119.405 120.400 0.002 0.000 2.450 50 K HA 0.081 4.401 4.320 -0.000 0.000 0.206 50 K C -0.090 176.361 176.600 -0.249 0.000 1.148 50 K CA -0.165 56.031 56.287 -0.151 0.000 1.014 50 K CB 0.466 32.805 32.500 -0.269 0.000 0.966 50 K HN 0.045 nan 8.250 nan 0.000 0.566 51 Y N 3.702 123.993 120.300 -0.015 0.000 2.335 51 Y HA 0.271 4.821 4.550 -0.000 0.000 0.339 51 Y C 0.261 176.159 175.900 -0.003 0.000 0.987 51 Y CA -1.110 56.985 58.100 -0.008 0.000 1.140 51 Y CB 1.089 39.544 38.460 -0.009 0.000 1.173 51 Y HN -0.029 nan 8.280 nan 0.000 0.486 52 K N 3.042 123.506 120.400 0.105 0.000 2.416 52 K HA 0.474 4.794 4.320 -0.000 0.000 0.244 52 K C -0.628 176.018 176.600 0.076 0.000 1.044 52 K CA -0.947 55.383 56.287 0.072 0.000 0.972 52 K CB 0.896 33.416 32.500 0.034 0.000 1.286 52 K HN 0.763 nan 8.250 nan 0.000 0.500 53 L N 0.205 121.462 121.223 0.057 0.000 2.485 53 L HA 0.179 4.519 4.340 -0.000 0.000 0.275 53 L C 0.988 177.889 176.870 0.052 0.000 1.207 53 L CA 1.882 56.756 54.840 0.056 0.000 0.855 53 L CB -0.057 42.032 42.059 0.051 0.000 1.114 53 L HN 1.059 nan 8.230 nan 0.000 0.485 54 G N 2.223 111.055 108.800 0.053 0.000 2.195 54 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.246 54 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.246 54 G C 0.006 174.934 174.900 0.048 0.000 0.984 54 G CA 0.142 45.270 45.100 0.047 0.000 0.633 54 G HN 0.672 nan 8.290 nan 0.000 0.525 55 D N 0.282 120.720 120.400 0.062 0.000 2.414 55 D HA 0.449 5.089 4.640 -0.000 0.000 0.242 55 D C 0.499 176.837 176.300 0.064 0.000 1.129 55 D CA 0.115 54.163 54.000 0.080 0.000 0.885 55 D CB 1.627 42.512 40.800 0.143 0.000 1.198 55 D HN 0.178 nan 8.370 nan 0.000 0.437 56 V N 3.499 123.449 119.914 0.060 0.000 2.333 56 V HA 0.402 4.522 4.120 -0.000 0.000 0.274 56 V C 0.394 176.518 176.094 0.050 0.000 1.028 56 V CA -0.475 61.848 62.300 0.039 0.000 0.851 56 V CB 0.883 32.724 31.823 0.031 0.000 1.000 56 V HN 0.420 nan 8.190 nan 0.000 0.456 57 V N 2.078 122.002 119.914 0.018 0.000 3.158 57 V HA 0.724 4.844 4.120 -0.000 0.000 0.311 57 V C -0.624 175.444 176.094 -0.043 0.000 1.181 57 V CA -0.936 61.361 62.300 -0.004 0.000 1.054 57 V CB 2.440 34.208 31.823 -0.092 0.000 1.085 57 V HN 0.706 nan 8.190 nan 0.000 0.446 58 E N 1.227 121.392 120.200 -0.058 0.000 2.179 58 E HA 0.563 4.913 4.350 -0.000 0.000 0.275 58 E C -1.387 175.163 176.600 -0.084 0.000 0.945 58 E CA -0.816 55.552 56.400 -0.054 0.000 0.792 58 E CB 2.094 31.781 29.700 -0.021 0.000 1.125 58 E HN 0.513 nan 8.360 nan 0.000 0.397 59 I N 3.509 124.036 120.570 -0.073 0.000 2.404 59 I HA 0.398 4.568 4.170 -0.000 0.000 0.293 59 I C 0.036 176.193 176.117 0.067 0.000 0.992 59 I CA -0.709 60.565 61.300 -0.042 0.000 1.149 59 I CB 1.219 39.115 38.000 -0.173 0.000 1.315 59 I HN 0.549 nan 8.210 nan 0.000 0.446 60 I N 5.036 125.686 120.570 0.132 0.000 2.406 60 I HA 0.269 4.439 4.170 -0.000 0.000 0.290 60 I C 0.549 176.695 176.117 0.048 0.000 0.999 60 I CA -0.565 60.794 61.300 0.100 0.000 1.124 60 I CB 1.390 39.402 38.000 0.019 0.000 1.289 60 I HN 0.695 nan 8.210 nan 0.000 0.441 61 E N 6.119 126.254 120.200 -0.108 0.000 2.603 61 E HA 0.029 4.379 4.350 -0.000 0.000 0.242 61 E C -0.952 175.379 176.600 -0.448 0.000 1.083 61 E CA 0.265 56.260 56.400 -0.676 0.000 0.950 61 E CB 0.464 29.927 29.700 -0.396 0.000 0.952 61 E HN 0.628 nan 8.360 nan 0.000 0.498 62 S N 3.881 119.281 115.700 -0.499 0.000 2.766 62 S HA 0.379 4.849 4.470 -0.000 0.000 0.307 62 S C -0.219 174.244 174.600 -0.230 0.000 1.121 62 S CA -0.924 57.126 58.200 -0.250 0.000 0.980 62 S CB 1.334 64.457 63.200 -0.128 0.000 1.159 62 S HN 0.573 nan 8.310 nan 0.000 0.546 63 R N 1.500 121.915 120.500 -0.142 0.000 2.442 63 R HA 0.174 4.514 4.340 -0.000 0.000 0.291 63 R C -2.720 173.512 176.300 -0.112 0.000 1.069 63 R CA -1.331 54.700 56.100 -0.115 0.000 1.022 63 R CB -0.268 29.983 30.300 -0.082 0.000 0.976 63 R HN 0.248 nan 8.270 nan 0.000 0.443 64 P HA -0.127 nan 4.420 nan 0.000 0.255 64 P C 0.266 177.516 177.300 -0.084 0.000 1.161 64 P CA 0.308 63.362 63.100 -0.075 0.000 0.768 64 P CB 0.250 31.918 31.700 -0.054 0.000 0.746 65 I N 1.198 121.713 120.570 -0.091 0.000 3.228 65 I HA 0.041 4.211 4.170 -0.000 0.000 0.279 65 I C 1.107 177.171 176.117 -0.088 0.000 1.221 65 I CA 1.086 62.297 61.300 -0.149 0.000 1.458 65 I CB -0.724 37.130 38.000 -0.244 0.000 1.105 65 I HN 0.431 nan 8.210 nan 0.000 0.445 66 S N -0.521 115.156 115.700 -0.038 0.000 2.660 66 S HA 0.240 4.710 4.470 -0.000 0.000 0.264 66 S C -0.552 174.053 174.600 0.008 0.000 1.131 66 S CA -0.980 57.212 58.200 -0.012 0.000 0.846 66 S CB 2.087 65.287 63.200 0.001 0.000 1.151 66 S HN 0.081 nan 8.310 nan 0.000 0.486 67 K N 0.050 120.459 120.400 0.014 0.000 2.286 67 K HA 0.299 4.619 4.320 -0.000 0.000 0.256 67 K C 0.789 177.413 176.600 0.040 0.000 0.999 67 K CA 0.324 56.625 56.287 0.023 0.000 0.908 67 K CB 0.137 32.648 32.500 0.019 0.000 0.981 67 K HN 0.835 nan 8.250 nan 0.000 0.500 68 R N 0.394 120.924 120.500 0.050 0.000 4.024 68 R HA -0.223 4.117 4.340 -0.000 0.000 0.372 68 R C -0.947 175.415 176.300 0.103 0.000 1.192 68 R CA 2.259 58.399 56.100 0.068 0.000 1.183 68 R CB -1.406 28.922 30.300 0.047 0.000 1.672 68 R HN 0.636 nan 8.270 nan 0.000 0.571 69 K N -0.274 120.188 120.400 0.103 0.000 2.723 69 K HA 0.335 4.655 4.320 -0.000 0.000 0.229 69 K C -0.630 176.039 176.600 0.115 0.000 1.022 69 K CA -0.668 55.699 56.287 0.134 0.000 1.045 69 K CB 0.634 33.193 32.500 0.098 0.000 1.227 69 K HN 0.016 nan 8.250 nan 0.000 0.516 70 R N 2.128 122.741 120.500 0.189 0.000 2.629 70 R HA 0.328 4.668 4.340 -0.000 0.000 0.386 70 R C -1.202 174.980 176.300 -0.196 0.000 1.071 70 R CA 0.025 56.121 56.100 -0.007 0.000 1.104 70 R CB 0.298 30.540 30.300 -0.096 0.000 1.370 70 R HN 0.296 nan 8.270 nan 0.000 0.574 71 F N -0.562 119.389 119.950 0.001 0.000 2.565 71 F HA 0.536 5.063 4.527 -0.000 0.000 0.313 71 F C 0.383 176.185 175.800 0.003 0.000 1.091 71 F CA -1.008 56.975 58.000 -0.029 0.000 0.915 71 F CB 1.836 40.788 39.000 -0.080 0.000 1.208 71 F HN -0.349 nan 8.300 nan 0.000 0.453 72 R N 1.349 121.936 120.500 0.146 0.000 2.532 72 R HA 0.633 4.973 4.340 -0.000 0.000 0.295 72 R C -1.181 175.130 176.300 0.019 0.000 0.968 72 R CA -1.033 55.127 56.100 0.101 0.000 0.916 72 R CB 2.030 32.379 30.300 0.082 0.000 1.124 72 R HN 0.378 nan 8.270 nan 0.000 0.463 73 V N 4.663 124.528 119.914 -0.081 0.000 2.585 73 V HA -0.052 4.068 4.120 -0.000 0.000 0.296 73 V C 1.476 177.459 176.094 -0.185 0.000 1.035 73 V CA 0.398 62.533 62.300 -0.275 0.000 1.084 73 V CB 0.762 32.207 31.823 -0.631 0.000 0.953 73 V HN 0.781 nan 8.190 nan 0.000 0.483 74 L N 4.664 125.794 121.223 -0.155 0.000 2.185 74 L HA 0.293 4.633 4.340 -0.000 0.000 0.198 74 L C 1.001 177.891 176.870 0.034 0.000 1.079 74 L CA 0.869 55.685 54.840 -0.040 0.000 0.780 74 L CB 0.235 42.283 42.059 -0.018 0.000 0.955 74 L HN 0.904 nan 8.230 nan 0.000 0.462 75 R N -1.013 119.516 120.500 0.049 0.000 2.728 75 R HA 0.259 4.599 4.340 -0.000 0.000 0.259 75 R C -1.575 174.890 176.300 0.275 0.000 1.057 75 R CA -0.911 55.332 56.100 0.238 0.000 0.908 75 R CB 0.770 31.151 30.300 0.134 0.000 1.259 75 R HN -0.054 nan 8.270 nan 0.000 0.472 76 L N 1.493 122.978 121.223 0.437 0.000 2.439 76 L HA 0.362 4.702 4.340 -0.000 0.000 0.269 76 L C -0.623 176.325 176.870 0.131 0.000 1.179 76 L CA 0.207 55.224 54.840 0.295 0.000 0.828 76 L CB 1.452 43.620 42.059 0.182 0.000 1.106 76 L HN 0.556 nan 8.230 nan 0.000 0.467 77 V N 4.631 124.601 119.914 0.092 0.000 2.502 77 V HA 0.365 4.485 4.120 -0.000 0.000 0.261 77 V C -0.836 175.284 176.094 0.042 0.000 0.996 77 V CA 0.175 62.507 62.300 0.054 0.000 1.095 77 V CB -0.779 31.068 31.823 0.039 0.000 1.325 77 V HN 1.000 nan 8.190 nan 0.000 0.574 78 E N 0.038 120.262 120.200 0.041 0.000 7.521 78 E HA -0.102 4.248 4.350 -0.000 0.000 0.315 78 E C -1.039 175.583 176.600 0.036 0.000 0.734 78 E CA 0.462 56.880 56.400 0.030 0.000 1.401 78 E CB -1.177 28.538 29.700 0.024 0.000 0.919 78 E HN 0.480 nan 8.360 nan 0.000 0.262 79 S N 2.479 118.195 115.700 0.027 0.000 2.722 79 S HA 0.819 5.289 4.470 -0.000 0.000 0.292 79 S C 0.639 175.252 174.600 0.022 0.000 1.135 79 S CA 0.534 58.751 58.200 0.028 0.000 1.003 79 S CB 1.279 64.486 63.200 0.013 0.000 1.067 79 S HN 2.034 nan 8.310 nan 0.000 0.546 80 G N 2.450 111.264 108.800 0.024 0.000 2.515 80 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.208 80 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.208 80 G C -0.163 174.750 174.900 0.021 0.000 0.737 80 G CA -0.046 45.066 45.100 0.020 0.000 0.987 80 G HN 0.675 nan 8.290 nan 0.000 0.307 81 R N 2.504 123.019 120.500 0.025 0.000 2.481 81 R HA 0.075 4.415 4.340 -0.000 0.000 0.396 81 R C 1.959 178.275 176.300 0.027 0.000 0.950 81 R CA -0.553 55.561 56.100 0.023 0.000 1.095 81 R CB -0.184 30.131 30.300 0.024 0.000 1.472 81 R HN 0.521 nan 8.270 nan 0.000 0.628 82 M N 1.168 120.784 119.600 0.026 0.000 2.146 82 M HA -0.257 4.223 4.480 -0.000 0.000 0.256 82 M C 1.754 178.070 176.300 0.027 0.000 1.075 82 M CA 1.983 57.300 55.300 0.029 0.000 1.082 82 M CB -1.018 31.594 32.600 0.021 0.000 1.355 82 M HN 0.298 nan 8.290 nan 0.000 0.402 83 D N 0.436 120.848 120.400 0.019 0.000 2.220 83 D HA -0.231 4.409 4.640 -0.000 0.000 0.198 83 D C 1.955 178.267 176.300 0.021 0.000 1.001 83 D CA 1.523 55.531 54.000 0.014 0.000 0.875 83 D CB -0.765 40.041 40.800 0.010 0.000 0.921 83 D HN 0.437 nan 8.370 nan 0.000 0.454 84 L N 0.058 121.301 121.223 0.032 0.000 2.162 84 L HA -0.048 4.292 4.340 -0.000 0.000 0.205 84 L C 2.935 179.852 176.870 0.079 0.000 1.086 84 L CA 0.258 55.125 54.840 0.045 0.000 0.778 84 L CB -0.289 41.793 42.059 0.038 0.000 0.928 84 L HN -0.073 nan 8.230 nan 0.000 0.446 85 V N 0.370 120.335 119.914 0.085 0.000 2.237 85 V HA -0.291 3.829 4.120 -0.000 0.000 0.245 85 V C 2.361 178.511 176.094 0.094 0.000 1.046 85 V CA 1.926 64.309 62.300 0.139 0.000 1.007 85 V CB -0.559 31.328 31.823 0.107 0.000 0.638 85 V HN 0.443 nan 8.190 nan 0.000 0.445 86 E N 0.066 120.286 120.200 0.034 0.000 2.119 86 E HA -0.335 4.015 4.350 -0.000 0.000 0.221 86 E C 2.267 178.843 176.600 -0.040 0.000 1.062 86 E CA 1.911 58.303 56.400 -0.014 0.000 0.894 86 E CB -0.333 29.360 29.700 -0.011 0.000 0.785 86 E HN 0.448 nan 8.360 nan 0.000 0.472 87 K N 0.455 120.850 120.400 -0.009 0.000 2.015 87 K HA -0.244 4.076 4.320 -0.000 0.000 0.220 87 K C 2.162 178.741 176.600 -0.036 0.000 1.055 87 K CA 1.930 58.206 56.287 -0.017 0.000 0.951 87 K CB -1.253 31.257 32.500 0.017 0.000 0.725 87 K HN 0.336 nan 8.250 nan 0.000 0.449 88 Y N 1.622 121.901 120.300 -0.035 0.000 2.114 88 Y HA -0.189 4.361 4.550 -0.000 0.000 0.282 88 Y C 2.221 178.095 175.900 -0.044 0.000 1.165 88 Y CA 1.482 59.561 58.100 -0.034 0.000 1.148 88 Y CB -0.670 37.781 38.460 -0.016 0.000 0.972 88 Y HN 0.097 nan 8.280 nan 0.000 0.504 89 L N -0.558 120.319 121.223 -0.577 0.000 2.131 89 L HA -0.191 4.149 4.340 -0.000 0.000 0.210 89 L C 2.057 178.687 176.870 -0.400 0.000 1.092 89 L CA 0.988 55.485 54.840 -0.571 0.000 0.759 89 L CB -0.382 41.557 42.059 -0.200 0.000 0.903 89 L HN 0.290 nan 8.230 nan 0.000 0.435 90 I N -0.107 120.292 120.570 -0.285 0.000 2.162 90 I HA -0.229 3.941 4.170 -0.000 0.000 0.238 90 I C 2.627 178.563 176.117 -0.302 0.000 1.076 90 I CA 1.254 62.419 61.300 -0.225 0.000 1.353 90 I CB -1.364 36.546 38.000 -0.150 0.000 1.063 90 I HN 0.284 nan 8.210 nan 0.000 0.408 91 R N 0.306 120.603 120.500 -0.338 0.000 2.159 91 R HA -0.288 4.052 4.340 -0.000 0.000 0.249 91 R C 2.395 178.213 176.300 -0.802 0.000 1.136 91 R CA 2.341 58.154 56.100 -0.478 0.000 0.951 91 R CB -0.654 29.417 30.300 -0.381 0.000 0.876 91 R HN 0.369 nan 8.270 nan 0.000 0.440 92 R N 1.231 121.341 120.500 -0.651 0.000 2.112 92 R HA -0.257 4.083 4.340 -0.000 0.000 0.242 92 R C 2.184 178.329 176.300 -0.258 0.000 1.137 92 R CA 2.309 58.158 56.100 -0.418 0.000 0.944 92 R CB -0.272 29.891 30.300 -0.228 0.000 0.857 92 R HN 0.410 nan 8.270 nan 0.000 0.435 93 Q N 0.094 119.759 119.800 -0.225 0.000 2.045 93 Q HA -0.173 4.167 4.340 -0.000 0.000 0.206 93 Q C 1.925 177.850 176.000 -0.125 0.000 0.991 93 Q CA 1.743 57.469 55.803 -0.128 0.000 0.851 93 Q CB -0.301 28.365 28.738 -0.120 0.000 0.911 93 Q HN 0.440 nan 8.270 nan 0.000 0.418 94 N N -0.252 118.320 118.700 -0.212 0.000 2.513 94 N HA -0.152 4.588 4.740 -0.000 0.000 0.187 94 N C 1.269 176.728 175.510 -0.086 0.000 1.056 94 N CA 1.015 53.965 53.050 -0.167 0.000 0.907 94 N CB -0.088 38.274 38.487 -0.209 0.000 0.954 94 N HN 0.345 nan 8.380 nan 0.000 0.445 95 Y N 1.357 121.637 120.300 -0.032 0.000 2.263 95 Y HA -0.029 4.521 4.550 0.000 0.000 0.292 95 Y C 1.975 177.864 175.900 -0.017 0.000 1.130 95 Y CA 0.460 58.548 58.100 -0.021 0.000 1.179 95 Y CB -0.514 37.934 38.460 -0.020 0.000 0.998 95 Y HN 0.164 nan 8.280 nan 0.000 0.532 96 E N -0.355 119.927 120.200 0.136 0.000 2.396 96 E HA -0.149 4.201 4.350 -0.000 0.000 0.200 96 E C 1.635 178.263 176.600 0.047 0.000 1.023 96 E CA 1.276 57.718 56.400 0.071 0.000 0.857 96 E CB -0.253 29.470 29.700 0.037 0.000 0.775 96 E HN 0.413 nan 8.360 nan 0.000 0.525 97 S N -0.751 114.977 115.700 0.047 0.000 2.539 97 S HA 0.198 4.668 4.470 -0.000 0.000 0.221 97 S C 1.472 176.096 174.600 0.039 0.000 0.987 97 S CA -0.337 57.880 58.200 0.029 0.000 0.929 97 S CB 0.210 63.416 63.200 0.010 0.000 0.832 97 S HN 0.130 nan 8.310 nan 0.000 0.492 98 L N 1.632 122.894 121.223 0.065 0.000 2.388 98 L HA 0.215 4.555 4.340 -0.000 0.000 0.209 98 L C 1.522 178.415 176.870 0.039 0.000 1.061 98 L CA 0.336 55.213 54.840 0.062 0.000 0.834 98 L CB -0.405 41.716 42.059 0.104 0.000 1.029 98 L HN 0.372 nan 8.230 nan 0.000 0.473 99 S N 0.243 115.965 115.700 0.036 0.000 2.617 99 S HA 0.189 4.659 4.470 -0.000 0.000 0.255 99 S C 0.158 174.767 174.600 0.015 0.000 1.318 99 S CA -0.452 57.759 58.200 0.018 0.000 0.978 99 S CB 1.319 64.527 63.200 0.014 0.000 0.961 99 S HN 0.151 nan 8.310 nan 0.000 0.582 100 K N 0.699 121.105 120.400 0.009 0.000 4.563 100 K HA 0.823 5.143 4.320 -0.000 0.000 0.275 100 K C 0.480 177.084 176.600 0.006 0.000 1.045 100 K CA -0.165 56.127 56.287 0.007 0.000 1.901 100 K CB -0.222 32.281 32.500 0.005 0.000 3.095 100 K HN 0.900 nan 8.250 nan 0.000 0.770 101 R N 0.000 120.502 120.500 0.004 0.000 2.786 101 R HA 0.000 4.340 4.340 -0.000 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