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 2wrk_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 0.000 177.296 177.300 -0.007 0.000 1.155 2 P CA 0.000 63.096 63.100 -0.007 0.000 0.800 2 P CB 0.000 31.699 31.700 -0.002 0.000 0.726 3 K N 1.639 122.031 120.400 -0.014 0.000 2.484 3 K HA 0.154 4.474 4.320 0.000 0.000 0.280 3 K C 0.491 177.098 176.600 0.012 0.000 1.013 3 K CA -0.279 55.996 56.287 -0.020 0.000 1.029 3 K CB 0.877 33.352 32.500 -0.041 0.000 0.902 3 K HN 0.268 nan 8.250 nan 0.000 0.481 4 K N 1.771 122.197 120.400 0.043 0.000 2.485 4 K HA -0.007 4.313 4.320 0.000 0.000 0.277 4 K C -0.914 175.742 176.600 0.093 0.000 0.990 4 K CA 0.181 56.517 56.287 0.082 0.000 0.994 4 K CB 0.584 33.175 32.500 0.152 0.000 0.906 4 K HN 0.304 nan 8.250 nan 0.000 0.488 5 V N 6.758 126.691 119.914 0.033 0.000 2.385 5 V HA 0.273 4.393 4.120 0.000 0.000 0.277 5 V C -0.271 175.792 176.094 -0.053 0.000 1.012 5 V CA -0.761 61.542 62.300 0.004 0.000 0.832 5 V CB 0.310 32.133 31.823 0.001 0.000 1.028 5 V HN 0.606 nan 8.190 nan 0.000 0.436 6 L N 3.011 124.157 121.223 -0.127 0.000 2.448 6 L HA 0.864 5.204 4.340 0.000 0.000 0.258 6 L C 0.483 177.267 176.870 -0.142 0.000 1.104 6 L CA -0.371 54.358 54.840 -0.187 0.000 0.800 6 L CB 1.714 43.537 42.059 -0.394 0.000 1.241 6 L HN 0.676 nan 8.230 nan 0.000 0.472 7 T N -1.499 112.984 114.554 -0.119 0.000 3.071 7 T HA 0.721 5.071 4.350 0.000 0.000 0.311 7 T C -0.552 174.103 174.700 -0.075 0.000 1.042 7 T CA -0.225 61.824 62.100 -0.086 0.000 1.028 7 T CB 1.669 70.507 68.868 -0.051 0.000 1.068 7 T HN 0.943 nan 8.240 nan 0.000 0.451 8 G N 1.540 110.294 108.800 -0.075 0.000 2.846 8 G HA2 0.757 4.717 3.960 0.000 0.000 0.299 8 G HA3 0.757 4.717 3.960 0.000 0.000 0.299 8 G C -0.974 173.895 174.900 -0.051 0.000 1.242 8 G CA -0.162 44.903 45.100 -0.058 0.000 0.800 8 G HN 1.615 nan 8.290 nan 0.000 0.538 9 V N -1.376 118.506 119.914 -0.053 0.000 2.628 9 V HA 0.750 4.870 4.120 0.000 0.000 0.306 9 V C 0.020 176.078 176.094 -0.060 0.000 1.045 9 V CA -1.109 61.164 62.300 -0.046 0.000 0.905 9 V CB 1.403 33.204 31.823 -0.036 0.000 0.997 9 V HN 0.610 nan 8.190 nan 0.000 0.436 10 V N 4.484 124.378 119.914 -0.033 0.000 2.470 10 V HA 0.208 4.328 4.120 0.000 0.000 0.276 10 V C 1.112 177.189 176.094 -0.028 0.000 1.040 10 V CA 0.568 62.853 62.300 -0.025 0.000 1.008 10 V CB 0.984 32.816 31.823 0.015 0.000 0.990 10 V HN 1.025 nan 8.190 nan 0.000 0.477 11 V N 1.306 121.186 119.914 -0.058 0.000 3.477 11 V HA 0.462 4.582 4.120 0.000 0.000 0.297 11 V C 0.460 176.572 176.094 0.029 0.000 1.433 11 V CA 0.364 62.640 62.300 -0.040 0.000 1.052 11 V CB 0.489 32.175 31.823 -0.227 0.000 0.895 11 V HN 0.675 nan 8.190 nan 0.000 0.438 12 S N 1.111 116.824 115.700 0.020 0.000 2.618 12 S HA 0.678 5.148 4.470 0.000 0.000 0.277 12 S C -1.072 173.553 174.600 0.043 0.000 1.138 12 S CA 0.356 58.583 58.200 0.046 0.000 0.844 12 S CB 2.166 65.396 63.200 0.050 0.000 1.127 12 S HN 0.752 nan 8.310 nan 0.000 0.474 13 D N 0.471 120.900 120.400 0.048 0.000 2.901 13 D HA 0.001 4.641 4.640 0.000 0.000 0.392 13 D C 0.221 176.549 176.300 0.047 0.000 1.336 13 D CA -0.193 53.837 54.000 0.050 0.000 0.983 13 D CB -0.964 39.867 40.800 0.051 0.000 1.715 13 D HN 0.479 nan 8.370 nan 0.000 0.357 14 K N 0.242 120.669 120.400 0.046 0.000 2.211 14 K HA 0.145 4.465 4.320 0.000 0.000 0.203 14 K C 1.272 177.897 176.600 0.041 0.000 1.050 14 K CA 0.588 56.899 56.287 0.041 0.000 0.945 14 K CB 0.118 32.643 32.500 0.041 0.000 0.732 14 K HN 0.218 nan 8.250 nan 0.000 0.451 15 M N 1.116 120.744 119.600 0.046 0.000 2.103 15 M HA 0.020 4.500 4.480 0.000 0.000 0.291 15 M C 0.083 176.414 176.300 0.052 0.000 1.216 15 M CA 0.344 55.673 55.300 0.048 0.000 1.132 15 M CB 0.507 33.140 32.600 0.054 0.000 1.396 15 M HN -0.018 nan 8.290 nan 0.000 0.479 16 Q N 0.798 120.631 119.800 0.055 0.000 2.274 16 Q HA 0.223 4.563 4.340 0.000 0.000 0.256 16 Q C -0.457 175.592 176.000 0.081 0.000 0.927 16 Q CA -0.301 55.536 55.803 0.058 0.000 0.939 16 Q CB 0.929 29.697 28.738 0.051 0.000 1.201 16 Q HN 0.497 nan 8.270 nan 0.000 0.426 17 K N -0.020 120.425 120.400 0.074 0.000 3.274 17 K HA -0.168 4.152 4.320 0.000 0.000 0.300 17 K C -0.735 175.938 176.600 0.121 0.000 1.230 17 K CA 0.992 57.329 56.287 0.083 0.000 0.884 17 K CB -1.473 31.116 32.500 0.148 0.000 1.242 17 K HN 0.635 nan 8.250 nan 0.000 0.467 18 T N 0.086 114.703 114.554 0.104 0.000 2.912 18 T HA 0.562 4.912 4.350 0.000 0.000 0.299 18 T C -0.572 174.173 174.700 0.074 0.000 1.052 18 T CA -0.537 61.629 62.100 0.111 0.000 0.996 18 T CB 2.538 71.475 68.868 0.116 0.000 1.070 18 T HN 0.183 nan 8.240 nan 0.000 0.465 19 V N -0.268 119.683 119.914 0.061 0.000 2.789 19 V HA 0.815 4.935 4.120 0.000 0.000 0.311 19 V C -0.387 175.724 176.094 0.028 0.000 1.073 19 V CA -0.822 61.503 62.300 0.041 0.000 0.921 19 V CB 1.892 33.735 31.823 0.032 0.000 1.009 19 V HN 0.843 nan 8.190 nan 0.000 0.426 20 T N 4.063 118.627 114.554 0.016 0.000 2.727 20 T HA 0.558 4.908 4.350 0.000 0.000 0.298 20 T C -0.089 174.588 174.700 -0.038 0.000 0.942 20 T CA -0.190 61.908 62.100 -0.003 0.000 0.997 20 T CB 0.880 69.740 68.868 -0.013 0.000 0.917 20 T HN 0.726 nan 8.240 nan 0.000 0.487 21 V N 5.040 124.938 119.914 -0.027 0.000 2.394 21 V HA 0.414 4.534 4.120 0.000 0.000 0.282 21 V C -0.122 175.947 176.094 -0.041 0.000 1.031 21 V CA -0.957 61.313 62.300 -0.049 0.000 0.881 21 V CB 1.425 33.211 31.823 -0.061 0.000 0.982 21 V HN 0.634 nan 8.190 nan 0.000 0.451 22 L N 7.183 128.351 121.223 -0.092 0.000 2.282 22 L HA 0.714 5.054 4.340 0.000 0.000 0.288 22 L C -0.407 176.439 176.870 -0.039 0.000 1.033 22 L CA 0.139 54.921 54.840 -0.097 0.000 0.807 22 L CB 1.585 43.508 42.059 -0.228 0.000 1.209 22 L HN 0.482 nan 8.230 nan 0.000 0.423 23 V N 4.284 124.210 119.914 0.021 0.000 2.588 23 V HA 0.556 4.676 4.120 0.000 0.000 0.304 23 V C 0.031 176.153 176.094 0.045 0.000 1.042 23 V CA -0.866 61.448 62.300 0.023 0.000 0.877 23 V CB 1.365 33.197 31.823 0.015 0.000 0.996 23 V HN 0.803 nan 8.190 nan 0.000 0.425 24 E N 3.415 123.634 120.200 0.031 0.000 3.099 24 E HA 0.861 5.211 4.350 0.000 0.000 0.259 24 E C -0.497 176.143 176.600 0.066 0.000 1.274 24 E CA -0.987 55.442 56.400 0.049 0.000 1.111 24 E CB 1.135 30.855 29.700 0.033 0.000 1.327 24 E HN 0.791 nan 8.360 nan 0.000 0.652 25 R N -0.618 119.933 120.500 0.084 0.000 3.681 25 R HA 0.185 4.525 4.340 0.000 0.000 0.252 25 R C -1.785 174.601 176.300 0.144 0.000 1.000 25 R CA -0.617 55.554 56.100 0.118 0.000 1.056 25 R CB 0.329 30.720 30.300 0.153 0.000 1.243 25 R HN 0.371 nan 8.270 nan 0.000 0.549 26 Q N 2.287 122.163 119.800 0.127 0.000 2.345 26 Q HA 0.791 5.131 4.340 0.000 0.000 0.268 26 Q C -1.074 175.033 176.000 0.179 0.000 1.054 26 Q CA -1.026 54.801 55.803 0.039 0.000 0.835 26 Q CB 2.473 31.207 28.738 -0.007 0.000 1.339 26 Q HN 0.584 nan 8.270 nan 0.000 0.447 27 F N -2.332 117.632 119.950 0.024 0.000 2.693 27 F HA 0.642 5.169 4.527 0.000 0.000 0.309 27 F C -3.151 172.669 175.800 0.033 0.000 1.129 27 F CA -3.029 54.982 58.000 0.019 0.000 0.948 27 F CB 0.549 39.552 39.000 0.004 0.000 1.315 27 F HN 0.219 nan 8.300 nan 0.000 0.447 28 P HA 0.103 nan 4.420 nan 0.000 0.276 28 P C -0.734 176.730 177.300 0.274 0.000 1.243 28 P CA 0.171 63.378 63.100 0.177 0.000 0.768 28 P CB 0.294 32.081 31.700 0.144 0.000 0.856 29 H N 7.243 126.393 119.070 0.133 0.000 3.004 29 H HA 0.006 4.562 4.556 0.000 0.000 0.316 29 H C -1.110 174.300 175.328 0.136 0.000 1.014 29 H CA -1.223 54.935 56.048 0.184 0.000 1.454 29 H CB 0.659 30.517 29.762 0.160 0.000 1.472 29 H HN 0.345 nan 8.280 nan 0.000 0.571 30 P HA -0.201 nan 4.420 nan 0.000 0.218 30 P C 1.281 178.629 177.300 0.081 0.000 1.146 30 P CA 1.010 64.125 63.100 0.025 0.000 0.813 30 P CB 0.480 32.127 31.700 -0.088 0.000 0.778 31 L N -3.250 118.111 121.223 0.231 0.000 2.685 31 L HA 0.262 4.602 4.340 0.000 0.000 0.235 31 L C 2.002 178.678 176.870 -0.323 0.000 1.070 31 L CA 0.831 55.593 54.840 -0.130 0.000 0.888 31 L CB -0.372 41.466 42.059 -0.369 0.000 1.203 31 L HN -0.257 nan 8.230 nan 0.000 0.499 32 Y N -1.011 119.369 120.300 0.133 0.000 2.442 32 Y HA 0.442 4.992 4.550 0.000 0.000 0.250 32 Y C 1.940 177.858 175.900 0.031 0.000 1.113 32 Y CA 0.248 58.323 58.100 -0.042 0.000 1.273 32 Y CB 0.673 38.961 38.460 -0.287 0.000 1.138 32 Y HN 0.209 nan 8.280 nan 0.000 0.522 33 G N 1.030 109.966 108.800 0.227 0.000 2.609 33 G HA2 -0.416 3.544 3.960 0.000 0.000 0.235 33 G HA3 -0.416 3.544 3.960 0.000 0.000 0.235 33 G C 0.563 175.544 174.900 0.135 0.000 1.177 33 G CA 0.384 45.580 45.100 0.159 0.000 0.707 33 G HN 0.316 nan 8.290 nan 0.000 0.513 34 K N 1.302 121.774 120.400 0.120 0.000 2.578 34 K HA 0.194 4.514 4.320 0.000 0.000 0.279 34 K C 0.884 177.508 176.600 0.040 0.000 0.983 34 K CA 0.505 56.828 56.287 0.060 0.000 1.078 34 K CB 0.240 32.758 32.500 0.031 0.000 0.852 34 K HN 0.771 nan 8.250 nan 0.000 0.490 35 V N 6.097 126.010 119.914 -0.003 0.000 2.370 35 V HA 0.214 4.334 4.120 0.000 0.000 0.257 35 V C 0.535 176.555 176.094 -0.124 0.000 1.064 35 V CA -0.547 61.723 62.300 -0.051 0.000 0.975 35 V CB -0.965 30.844 31.823 -0.023 0.000 1.067 35 V HN 0.614 nan 8.190 nan 0.000 0.485 36 I N 1.217 121.627 120.570 -0.267 0.000 2.783 36 I HA 0.696 4.866 4.170 0.000 0.000 0.312 36 I C 0.036 175.905 176.117 -0.414 0.000 0.988 36 I CA -0.905 60.209 61.300 -0.309 0.000 1.182 36 I CB 1.641 39.455 38.000 -0.309 0.000 1.368 36 I HN 0.408 nan 8.210 nan 0.000 0.511 37 K N 2.086 122.343 120.400 -0.239 0.000 2.245 37 K HA 0.715 5.035 4.320 0.000 0.000 0.234 37 K C -0.957 175.593 176.600 -0.083 0.000 1.021 37 K CA -1.052 55.148 56.287 -0.145 0.000 0.898 37 K CB 1.655 34.122 32.500 -0.055 0.000 1.163 37 K HN 0.675 nan 8.250 nan 0.000 0.459 38 R N -0.235 120.282 120.500 0.028 0.000 2.833 38 R HA 0.132 4.472 4.340 0.000 0.000 0.259 38 R C -1.946 174.417 176.300 0.106 0.000 1.047 38 R CA -0.269 55.890 56.100 0.099 0.000 0.916 38 R CB 1.235 31.663 30.300 0.214 0.000 1.259 38 R HN 0.797 nan 8.270 nan 0.000 0.482 39 S N 2.009 117.762 115.700 0.088 0.000 2.570 39 S HA 0.743 5.213 4.470 0.000 0.000 0.286 39 S C -1.211 173.413 174.600 0.039 0.000 1.099 39 S CA -0.962 57.279 58.200 0.068 0.000 0.913 39 S CB 2.365 65.597 63.200 0.054 0.000 1.085 39 S HN 0.566 nan 8.310 nan 0.000 0.480 40 K N 0.709 121.119 120.400 0.016 0.000 2.464 40 K HA 0.461 4.781 4.320 0.000 0.000 0.253 40 K C -1.546 174.972 176.600 -0.136 0.000 0.933 40 K CA -0.626 55.600 56.287 -0.102 0.000 0.801 40 K CB 1.557 33.952 32.500 -0.175 0.000 1.271 40 K HN 0.710 nan 8.250 nan 0.000 0.430 41 K N 2.981 123.234 120.400 -0.245 0.000 2.213 41 K HA 0.303 4.623 4.320 0.000 0.000 0.270 41 K C -1.311 175.112 176.600 -0.295 0.000 1.002 41 K CA -0.662 55.521 56.287 -0.174 0.000 0.868 41 K CB 1.049 33.471 32.500 -0.129 0.000 1.093 41 K HN 0.366 nan 8.250 nan 0.000 0.454 42 Y N 1.401 121.627 120.300 -0.123 0.000 2.468 42 Y HA 0.339 4.889 4.550 0.000 0.000 0.342 42 Y C 0.029 175.899 175.900 -0.050 0.000 1.021 42 Y CA -1.021 57.013 58.100 -0.111 0.000 1.079 42 Y CB 1.333 39.625 38.460 -0.280 0.000 1.226 42 Y HN 0.254 nan 8.280 nan 0.000 0.460 43 L N 3.474 124.793 121.223 0.160 0.000 2.270 43 L HA 0.581 4.921 4.340 0.000 0.000 0.286 43 L C 0.151 177.118 176.870 0.161 0.000 1.059 43 L CA -0.627 54.286 54.840 0.121 0.000 0.839 43 L CB 0.270 42.386 42.059 0.095 0.000 1.221 43 L HN 0.748 nan 8.230 nan 0.000 0.431 44 A N 2.411 125.305 122.820 0.123 0.000 2.302 44 A HA 0.403 4.723 4.320 0.000 0.000 0.285 44 A C -0.751 176.923 177.584 0.150 0.000 1.105 44 A CA -0.354 51.761 52.037 0.130 0.000 0.816 44 A CB 0.503 19.524 19.000 0.036 0.000 1.067 44 A HN 0.708 nan 8.150 nan 0.000 0.489 45 H N 0.296 119.387 119.070 0.035 0.000 2.473 45 H HA 0.552 5.108 4.556 0.000 0.000 0.327 45 H C -1.447 173.892 175.328 0.017 0.000 1.105 45 H CA -0.387 55.679 56.048 0.029 0.000 1.280 45 H CB 1.198 30.979 29.762 0.031 0.000 1.450 45 H HN 0.545 nan 8.280 nan 0.000 0.492 46 D N 6.590 126.763 120.400 -0.379 0.000 2.336 46 D HA 0.161 4.801 4.640 0.000 0.000 0.248 46 D C -2.186 173.900 176.300 -0.357 0.000 1.326 46 D CA -2.018 51.826 54.000 -0.260 0.000 0.973 46 D CB 1.709 42.521 40.800 0.020 0.000 1.255 46 D HN 0.347 nan 8.370 nan 0.000 0.558 47 P HA -0.093 nan 4.420 nan 0.000 0.216 47 P C 0.046 177.309 177.300 -0.062 0.000 1.153 47 P CA 0.964 63.928 63.100 -0.225 0.000 0.844 47 P CB 0.430 32.047 31.700 -0.138 0.000 0.787 48 E N 0.668 120.845 120.200 -0.038 0.000 2.336 48 E HA 0.089 4.439 4.350 0.000 0.000 0.214 48 E C 0.080 176.673 176.600 -0.012 0.000 1.144 48 E CA -0.344 56.046 56.400 -0.018 0.000 1.294 48 E CB -0.959 28.728 29.700 -0.023 0.000 1.263 48 E HN 0.117 nan 8.360 nan 0.000 0.439 49 E N 1.632 121.835 120.200 0.005 0.000 1.655 49 E HA -0.274 4.076 4.350 0.000 0.000 0.169 49 E C 0.384 176.986 176.600 0.003 0.000 1.169 49 E CA 0.871 57.288 56.400 0.028 0.000 0.560 49 E CB -0.707 29.006 29.700 0.023 0.000 1.032 49 E HN 0.614 nan 8.360 nan 0.000 0.273 50 K N -0.526 119.856 120.400 -0.030 0.000 2.399 50 K HA 0.081 4.401 4.320 0.000 0.000 0.204 50 K C -0.379 175.979 176.600 -0.402 0.000 1.023 50 K CA -0.107 56.056 56.287 -0.207 0.000 1.127 50 K CB 0.434 32.760 32.500 -0.290 0.000 0.856 50 K HN 0.010 nan 8.250 nan 0.000 0.514 51 Y N 2.253 122.541 120.300 -0.019 0.000 2.331 51 Y HA 0.272 4.822 4.550 0.000 0.000 0.334 51 Y C -0.015 175.881 175.900 -0.007 0.000 0.960 51 Y CA -1.201 56.891 58.100 -0.014 0.000 1.130 51 Y CB 1.371 39.822 38.460 -0.016 0.000 1.164 51 Y HN -0.028 nan 8.280 nan 0.000 0.458 52 K N 2.784 123.252 120.400 0.112 0.000 2.526 52 K HA 0.471 4.791 4.320 0.000 0.000 0.256 52 K C -0.904 175.739 176.600 0.073 0.000 1.035 52 K CA -0.842 55.487 56.287 0.070 0.000 1.011 52 K CB 0.759 33.277 32.500 0.031 0.000 1.343 52 K HN 0.775 nan 8.250 nan 0.000 0.510 53 L N 0.417 121.670 121.223 0.050 0.000 2.319 53 L HA 0.311 4.651 4.340 0.000 0.000 0.280 53 L C 0.368 177.261 176.870 0.038 0.000 1.099 53 L CA 1.209 56.075 54.840 0.043 0.000 0.828 53 L CB 0.108 42.191 42.059 0.041 0.000 1.150 53 L HN 1.026 nan 8.230 nan 0.000 0.442 54 G N 2.944 111.764 108.800 0.033 0.000 2.207 54 G HA2 -0.203 3.757 3.960 0.000 0.000 0.216 54 G HA3 -0.203 3.757 3.960 0.000 0.000 0.216 54 G C -0.725 174.193 174.900 0.031 0.000 1.053 54 G CA -0.125 44.992 45.100 0.028 0.000 0.764 54 G HN 0.707 nan 8.290 nan 0.000 0.495 55 D N -0.261 120.162 120.400 0.039 0.000 2.492 55 D HA 0.491 5.131 4.640 0.000 0.000 0.248 55 D C 0.313 176.633 176.300 0.034 0.000 1.101 55 D CA -0.409 53.623 54.000 0.053 0.000 0.840 55 D CB 2.065 42.929 40.800 0.108 0.000 1.209 55 D HN 0.185 nan 8.370 nan 0.000 0.524 56 V N 2.956 122.885 119.914 0.024 0.000 2.427 56 V HA 0.329 4.449 4.120 0.000 0.000 0.268 56 V C 0.905 177.003 176.094 0.008 0.000 1.046 56 V CA -0.350 61.953 62.300 0.005 0.000 0.970 56 V CB 0.368 32.193 31.823 0.003 0.000 1.001 56 V HN 0.462 nan 8.190 nan 0.000 0.476 57 V N 2.255 122.156 119.914 -0.023 0.000 3.707 57 V HA 0.750 4.870 4.120 0.000 0.000 0.293 57 V C -0.454 175.602 176.094 -0.063 0.000 1.307 57 V CA -0.742 61.532 62.300 -0.045 0.000 0.971 57 V CB 2.105 33.852 31.823 -0.127 0.000 1.263 57 V HN 0.738 nan 8.190 nan 0.000 0.473 58 E N 0.531 120.677 120.200 -0.091 0.000 2.278 58 E HA 0.491 4.841 4.350 0.000 0.000 0.272 58 E C -1.751 174.790 176.600 -0.099 0.000 0.890 58 E CA -0.646 55.706 56.400 -0.081 0.000 0.770 58 E CB 2.349 32.022 29.700 -0.045 0.000 1.212 58 E HN 0.467 nan 8.360 nan 0.000 0.415 59 I N 3.304 123.807 120.570 -0.111 0.000 2.392 59 I HA 0.450 4.620 4.170 0.000 0.000 0.295 59 I C 0.172 176.312 176.117 0.039 0.000 0.985 59 I CA -0.809 60.439 61.300 -0.087 0.000 1.221 59 I CB 1.234 39.068 38.000 -0.276 0.000 1.366 59 I HN 0.587 nan 8.210 nan 0.000 0.467 60 I N 4.531 125.217 120.570 0.192 0.000 2.545 60 I HA 0.301 4.471 4.170 0.000 0.000 0.292 60 I C 0.255 176.499 176.117 0.211 0.000 1.040 60 I CA -0.690 60.733 61.300 0.205 0.000 1.068 60 I CB 1.763 39.800 38.000 0.062 0.000 1.251 60 I HN 0.648 nan 8.210 nan 0.000 0.424 61 E N 4.530 124.738 120.200 0.012 0.000 2.481 61 E HA 0.141 4.491 4.350 0.000 0.000 0.263 61 E C -1.111 175.249 176.600 -0.400 0.000 0.992 61 E CA 0.503 56.555 56.400 -0.580 0.000 0.938 61 E CB 0.623 30.161 29.700 -0.269 0.000 0.933 61 E HN 0.641 nan 8.360 nan 0.000 0.453 62 S N 2.686 118.083 115.700 -0.504 0.000 2.688 62 S HA 0.342 4.812 4.470 0.000 0.000 0.275 62 S C -1.077 173.399 174.600 -0.207 0.000 1.175 62 S CA -0.941 57.110 58.200 -0.248 0.000 0.818 62 S CB 1.299 64.410 63.200 -0.148 0.000 1.157 62 S HN 0.561 nan 8.310 nan 0.000 0.482 63 R N 1.412 121.838 120.500 -0.124 0.000 2.491 63 R HA 0.250 4.590 4.340 0.000 0.000 0.283 63 R C -2.721 173.520 176.300 -0.098 0.000 1.072 63 R CA -1.463 54.579 56.100 -0.098 0.000 1.048 63 R CB -0.080 30.181 30.300 -0.065 0.000 0.983 63 R HN 0.258 nan 8.270 nan 0.000 0.450 64 P HA -0.059 nan 4.420 nan 0.000 0.255 64 P C 0.112 177.364 177.300 -0.080 0.000 1.173 64 P CA 0.643 63.699 63.100 -0.073 0.000 0.780 64 P CB 0.207 31.874 31.700 -0.055 0.000 0.758 65 I N 1.200 121.712 120.570 -0.098 0.000 3.035 65 I HA -0.012 4.158 4.170 0.000 0.000 0.271 65 I C 0.965 177.010 176.117 -0.120 0.000 1.190 65 I CA 0.740 61.945 61.300 -0.158 0.000 1.472 65 I CB 0.113 37.949 38.000 -0.274 0.000 1.116 65 I HN 0.422 nan 8.210 nan 0.000 0.443 66 S N -0.603 115.056 115.700 -0.069 0.000 2.656 66 S HA 0.221 4.691 4.470 0.000 0.000 0.265 66 S C -0.718 173.874 174.600 -0.013 0.000 1.110 66 S CA -1.105 57.072 58.200 -0.039 0.000 0.821 66 S CB 1.403 64.582 63.200 -0.034 0.000 1.099 66 S HN 0.078 nan 8.310 nan 0.000 0.471 67 K N 0.547 120.945 120.400 -0.004 0.000 2.494 67 K HA 0.149 4.469 4.320 0.000 0.000 0.273 67 K C 0.865 177.478 176.600 0.021 0.000 0.970 67 K CA 0.709 57.000 56.287 0.007 0.000 0.963 67 K CB 0.105 32.609 32.500 0.006 0.000 0.913 67 K HN 0.730 nan 8.250 nan 0.000 0.502 68 R N 0.165 120.684 120.500 0.033 0.000 2.351 68 R HA -0.251 4.089 4.340 0.000 0.000 0.152 68 R C -0.375 175.980 176.300 0.091 0.000 0.888 68 R CA 2.198 58.330 56.100 0.053 0.000 1.886 68 R CB -1.430 28.893 30.300 0.039 0.000 0.907 68 R HN 0.661 nan 8.270 nan 0.000 0.665 69 K N 1.651 122.093 120.400 0.070 0.000 2.339 69 K HA 0.200 4.520 4.320 0.000 0.000 0.286 69 K C 0.795 177.441 176.600 0.077 0.000 1.050 69 K CA 0.275 56.617 56.287 0.091 0.000 0.956 69 K CB 0.826 33.349 32.500 0.038 0.000 0.990 69 K HN 0.105 nan 8.250 nan 0.000 0.475 70 R N 1.499 122.087 120.500 0.147 0.000 2.580 70 R HA 0.228 4.568 4.340 0.000 0.000 0.285 70 R C -0.986 175.210 176.300 -0.173 0.000 0.947 70 R CA 0.004 56.099 56.100 -0.009 0.000 1.102 70 R CB 0.613 30.909 30.300 -0.007 0.000 1.696 70 R HN 0.430 nan 8.270 nan 0.000 0.506 71 F N 0.523 120.490 119.950 0.028 0.000 2.532 71 F HA 0.566 5.093 4.527 0.000 0.000 0.321 71 F C 0.352 176.161 175.800 0.014 0.000 1.089 71 F CA -0.883 57.114 58.000 -0.004 0.000 0.926 71 F CB 1.694 40.664 39.000 -0.051 0.000 1.168 71 F HN -0.427 nan 8.300 nan 0.000 0.459 72 R N 1.066 121.663 120.500 0.161 0.000 2.598 72 R HA 0.618 4.958 4.340 0.000 0.000 0.279 72 R C -1.247 175.065 176.300 0.020 0.000 0.984 72 R CA -1.179 54.983 56.100 0.104 0.000 0.999 72 R CB 1.794 32.143 30.300 0.082 0.000 1.114 72 R HN 0.340 nan 8.270 nan 0.000 0.493 73 V N 4.343 124.208 119.914 -0.081 0.000 2.403 73 V HA -0.078 4.042 4.120 0.000 0.000 0.265 73 V C 1.592 177.596 176.094 -0.149 0.000 1.034 73 V CA 0.250 62.405 62.300 -0.242 0.000 1.036 73 V CB 0.509 31.967 31.823 -0.609 0.000 1.032 73 V HN 0.668 nan 8.190 nan 0.000 0.478 74 L N 6.278 127.444 121.223 -0.095 0.000 1.973 74 L HA 0.096 4.436 4.340 0.000 0.000 0.208 74 L C 1.136 178.006 176.870 -0.001 0.000 1.073 74 L CA 1.945 56.767 54.840 -0.030 0.000 0.746 74 L CB -0.112 41.937 42.059 -0.017 0.000 0.891 74 L HN 0.901 nan 8.230 nan 0.000 0.433 75 R N -1.397 119.098 120.500 -0.007 0.000 2.741 75 R HA 0.359 4.699 4.340 0.000 0.000 0.276 75 R C -1.512 174.844 176.300 0.094 0.000 1.028 75 R CA -0.889 55.263 56.100 0.086 0.000 0.865 75 R CB 0.756 31.096 30.300 0.067 0.000 1.268 75 R HN -0.025 nan 8.270 nan 0.000 0.475 76 L N 2.025 123.369 121.223 0.202 0.000 2.290 76 L HA 0.328 4.668 4.340 0.000 0.000 0.284 76 L C 0.057 176.978 176.870 0.085 0.000 1.078 76 L CA 0.018 54.968 54.840 0.183 0.000 0.815 76 L CB 1.698 43.904 42.059 0.245 0.000 1.162 76 L HN 0.684 nan 8.230 nan 0.000 0.435 77 V N 3.465 123.410 119.914 0.053 0.000 2.365 77 V HA 0.120 4.240 4.120 0.000 0.000 0.232 77 V C 0.525 176.637 176.094 0.030 0.000 1.065 77 V CA 1.049 63.367 62.300 0.030 0.000 1.054 77 V CB -0.362 31.470 31.823 0.014 0.000 0.685 77 V HN 0.940 nan 8.190 nan 0.000 0.480 78 E N -0.168 120.049 120.200 0.027 0.000 2.238 78 E HA 0.500 4.850 4.350 0.000 0.000 0.267 78 E C -0.888 175.729 176.600 0.029 0.000 0.887 78 E CA -0.398 56.016 56.400 0.023 0.000 0.769 78 E CB 1.975 31.684 29.700 0.015 0.000 1.187 78 E HN 0.194 nan 8.360 nan 0.000 0.416 79 S N 2.564 118.279 115.700 0.025 0.000 2.525 79 S HA 0.656 5.126 4.470 0.000 0.000 0.290 79 S C 0.023 174.634 174.600 0.019 0.000 1.152 79 S CA 0.475 58.691 58.200 0.026 0.000 1.072 79 S CB 0.713 63.924 63.200 0.019 0.000 1.027 79 S HN 1.307 nan 8.310 nan 0.000 0.500 80 G N 4.143 112.955 108.800 0.021 0.000 2.929 80 G HA2 -0.074 3.886 3.960 0.000 0.000 0.335 80 G HA3 -0.074 3.886 3.960 0.000 0.000 0.335 80 G C -0.437 174.472 174.900 0.016 0.000 1.054 80 G CA -0.692 44.418 45.100 0.017 0.000 1.067 80 G HN 0.621 nan 8.290 nan 0.000 0.472 81 R N 2.729 123.240 120.500 0.018 0.000 2.522 81 R HA 0.177 4.517 4.340 0.000 0.000 0.314 81 R C 1.743 178.055 176.300 0.020 0.000 1.178 81 R CA -0.716 55.394 56.100 0.016 0.000 1.294 81 R CB -0.242 30.066 30.300 0.014 0.000 1.345 81 R HN 0.534 nan 8.270 nan 0.000 0.710 82 M N 0.920 120.532 119.600 0.020 0.000 2.426 82 M HA -0.160 4.320 4.480 0.000 0.000 0.261 82 M C 1.338 177.653 176.300 0.026 0.000 1.068 82 M CA 1.558 56.873 55.300 0.025 0.000 1.066 82 M CB -0.579 32.034 32.600 0.021 0.000 1.399 82 M HN 0.210 nan 8.290 nan 0.000 0.449 83 D N 0.040 120.452 120.400 0.020 0.000 2.218 83 D HA -0.169 4.471 4.640 0.000 0.000 0.204 83 D C 1.957 178.272 176.300 0.026 0.000 0.976 83 D CA 1.087 55.098 54.000 0.019 0.000 0.853 83 D CB -0.642 40.166 40.800 0.014 0.000 0.939 83 D HN 0.381 nan 8.370 nan 0.000 0.481 84 L N 0.262 121.502 121.223 0.030 0.000 2.168 84 L HA -0.030 4.310 4.340 0.000 0.000 0.203 84 L C 2.787 179.697 176.870 0.067 0.000 1.078 84 L CA 0.253 55.116 54.840 0.038 0.000 0.780 84 L CB -0.223 41.849 42.059 0.022 0.000 0.939 84 L HN -0.117 nan 8.230 nan 0.000 0.451 85 V N -0.207 119.747 119.914 0.066 0.000 2.469 85 V HA -0.233 3.887 4.120 0.000 0.000 0.251 85 V C 2.536 178.705 176.094 0.125 0.000 1.064 85 V CA 1.546 63.911 62.300 0.108 0.000 1.066 85 V CB -0.498 31.372 31.823 0.079 0.000 0.667 85 V HN 0.413 nan 8.190 nan 0.000 0.461 86 E N 0.216 120.457 120.200 0.068 0.000 2.046 86 E HA -0.142 4.208 4.350 0.000 0.000 0.190 86 E C 2.326 178.944 176.600 0.029 0.000 0.982 86 E CA 0.807 57.228 56.400 0.036 0.000 0.800 86 E CB -0.279 29.431 29.700 0.017 0.000 0.756 86 E HN 0.516 nan 8.360 nan 0.000 0.449 87 K N 0.345 120.772 120.400 0.045 0.000 2.089 87 K HA -0.209 4.111 4.320 0.000 0.000 0.210 87 K C 2.173 178.808 176.600 0.059 0.000 1.048 87 K CA 1.201 57.511 56.287 0.038 0.000 0.926 87 K CB -0.551 31.978 32.500 0.048 0.000 0.714 87 K HN 0.203 nan 8.250 nan 0.000 0.448 88 Y N 1.550 121.833 120.300 -0.029 0.000 2.144 88 Y HA -0.118 4.432 4.550 0.000 0.000 0.272 88 Y C 2.294 178.162 175.900 -0.054 0.000 1.092 88 Y CA 1.044 59.125 58.100 -0.033 0.000 1.080 88 Y CB -0.855 37.598 38.460 -0.012 0.000 1.003 88 Y HN -0.140 nan 8.280 nan 0.000 0.477 89 L N 0.063 121.193 121.223 -0.156 0.000 2.119 89 L HA -0.376 3.964 4.340 0.000 0.000 0.226 89 L C 2.396 179.111 176.870 -0.258 0.000 1.093 89 L CA 1.705 56.397 54.840 -0.246 0.000 0.806 89 L CB -0.765 41.263 42.059 -0.050 0.000 0.902 89 L HN 0.426 nan 8.230 nan 0.000 0.444 90 I N -0.682 119.785 120.570 -0.172 0.000 2.252 90 I HA -0.258 3.912 4.170 0.000 0.000 0.245 90 I C 2.575 178.545 176.117 -0.246 0.000 1.102 90 I CA 1.380 62.582 61.300 -0.164 0.000 1.385 90 I CB -1.082 36.860 38.000 -0.096 0.000 1.064 90 I HN 0.324 nan 8.210 nan 0.000 0.414 91 R N 0.644 120.976 120.500 -0.279 0.000 2.237 91 R HA -0.136 4.204 4.340 0.000 0.000 0.219 91 R C 2.320 178.187 176.300 -0.722 0.000 1.080 91 R CA 0.837 56.719 56.100 -0.365 0.000 0.995 91 R CB -0.009 30.154 30.300 -0.228 0.000 0.875 91 R HN 0.234 nan 8.270 nan 0.000 0.462 92 R N -0.513 119.574 120.500 -0.688 0.000 2.156 92 R HA 0.004 4.344 4.340 0.000 0.000 0.207 92 R C 2.005 178.001 176.300 -0.505 0.000 1.040 92 R CA 0.626 56.259 56.100 -0.779 0.000 1.013 92 R CB 0.087 30.058 30.300 -0.550 0.000 0.931 92 R HN 0.213 nan 8.270 nan 0.000 0.465 93 Q N 0.383 119.974 119.800 -0.347 0.000 2.084 93 Q HA -0.151 4.189 4.340 0.000 0.000 0.202 93 Q C 1.348 177.249 176.000 -0.165 0.000 0.978 93 Q CA 1.653 57.341 55.803 -0.191 0.000 0.844 93 Q CB 0.069 28.719 28.738 -0.147 0.000 0.898 93 Q HN 0.376 nan 8.270 nan 0.000 0.426 94 N N 0.029 118.588 118.700 -0.235 0.000 2.037 94 N HA -0.227 4.513 4.740 0.000 0.000 0.196 94 N C 1.549 177.042 175.510 -0.029 0.000 1.034 94 N CA 1.467 54.431 53.050 -0.143 0.000 0.861 94 N CB -0.861 37.524 38.487 -0.170 0.000 1.039 94 N HN 0.317 nan 8.380 nan 0.000 0.427 95 Y N 1.601 121.875 120.300 -0.043 0.000 2.170 95 Y HA -0.273 4.277 4.550 0.000 0.000 0.274 95 Y C 2.293 178.177 175.900 -0.027 0.000 1.253 95 Y CA 1.069 59.148 58.100 -0.034 0.000 1.133 95 Y CB -1.210 37.225 38.460 -0.040 0.000 0.941 95 Y HN 0.308 nan 8.280 nan 0.000 0.518 96 E N -0.543 119.732 120.200 0.125 0.000 2.233 96 E HA -0.174 4.176 4.350 0.000 0.000 0.199 96 E C 1.481 178.108 176.600 0.046 0.000 1.004 96 E CA 1.483 57.922 56.400 0.065 0.000 0.819 96 E CB -0.258 29.460 29.700 0.030 0.000 0.738 96 E HN 0.497 nan 8.360 nan 0.000 0.478 97 S N -0.441 115.285 115.700 0.044 0.000 2.552 97 S HA 0.248 4.718 4.470 0.000 0.000 0.246 97 S C 0.905 175.527 174.600 0.036 0.000 1.019 97 S CA -0.303 57.915 58.200 0.029 0.000 1.045 97 S CB 0.150 63.359 63.200 0.015 0.000 0.784 97 S HN 0.127 nan 8.310 nan 0.000 0.453 98 L N 0.772 122.023 121.223 0.048 0.000 2.966 98 L HA 0.252 4.592 4.340 0.000 0.000 0.262 98 L C 1.062 177.944 176.870 0.020 0.000 1.165 98 L CA -0.148 54.716 54.840 0.039 0.000 0.978 98 L CB 0.014 42.109 42.059 0.061 0.000 1.337 98 L HN 0.373 nan 8.230 nan 0.000 0.563 99 S N 0.677 116.388 115.700 0.019 0.000 2.596 99 S HA 0.354 4.824 4.470 0.000 0.000 0.262 99 S C 0.136 174.739 174.600 0.005 0.000 1.218 99 S CA -0.413 57.791 58.200 0.007 0.000 0.998 99 S CB 0.680 63.885 63.200 0.009 0.000 1.060 99 S HN 0.209 nan 8.310 nan 0.000 0.552 100 K N 0.223 120.624 120.400 0.002 0.000 3.218 100 K HA 0.615 4.935 4.320 0.000 0.000 0.187 100 K C -0.290 176.310 176.600 0.001 0.000 1.186 100 K CA -0.110 56.178 56.287 0.001 0.000 0.827 100 K CB 0.913 33.413 32.500 -0.000 0.000 1.083 100 K HN 0.882 nan 8.250 nan 0.000 0.583 101 R N 0.000 120.501 120.500 0.002 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