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 2wh3_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 0.000 177.307 177.300 0.011 0.000 1.155 2 P CA 0.000 63.103 63.100 0.005 0.000 0.800 2 P CB 0.000 31.702 31.700 0.003 0.000 0.726 3 K N 2.049 122.457 120.400 0.013 0.000 2.325 3 K HA -0.084 4.236 4.320 0.000 0.000 0.258 3 K C 0.689 177.313 176.600 0.040 0.000 1.250 3 K CA 0.381 56.684 56.287 0.026 0.000 1.260 3 K CB 0.264 32.777 32.500 0.023 0.000 0.785 3 K HN 0.300 nan 8.250 nan 0.000 0.501 4 K N 1.977 122.411 120.400 0.056 0.000 2.586 4 K HA -0.077 4.243 4.320 0.000 0.000 0.280 4 K C -0.622 175.996 176.600 0.030 0.000 0.972 4 K CA 0.419 56.735 56.287 0.048 0.000 1.040 4 K CB 0.481 33.030 32.500 0.081 0.000 0.870 4 K HN 0.268 nan 8.250 nan 0.000 0.497 5 V N 5.323 125.212 119.914 -0.041 0.000 3.007 5 V HA 0.604 4.724 4.120 0.000 0.000 0.311 5 V C -0.668 175.326 176.094 -0.167 0.000 1.120 5 V CA -0.968 61.275 62.300 -0.095 0.000 0.980 5 V CB 1.840 33.629 31.823 -0.056 0.000 1.033 5 V HN 0.714 nan 8.190 nan 0.000 0.429 6 L N 2.133 123.211 121.223 -0.243 0.000 2.518 6 L HA 0.711 5.051 4.340 0.000 0.000 0.257 6 L C -0.625 176.111 176.870 -0.224 0.000 0.980 6 L CA -0.444 54.240 54.840 -0.259 0.000 0.837 6 L CB 3.093 44.901 42.059 -0.419 0.000 1.410 6 L HN 0.828 nan 8.230 nan 0.000 0.410 7 T N -1.189 113.269 114.554 -0.160 0.000 2.807 7 T HA 0.896 5.246 4.350 0.000 0.000 0.279 7 T C -0.310 174.323 174.700 -0.111 0.000 0.993 7 T CA -0.643 61.381 62.100 -0.126 0.000 0.970 7 T CB 1.961 70.779 68.868 -0.083 0.000 0.950 7 T HN 0.870 nan 8.240 nan 0.000 0.441 8 G N 1.338 110.073 108.800 -0.109 0.000 2.667 8 G HA2 0.519 4.479 3.960 0.000 0.000 0.294 8 G HA3 0.519 4.479 3.960 0.000 0.000 0.294 8 G C -0.903 173.951 174.900 -0.077 0.000 1.467 8 G CA -0.800 44.251 45.100 -0.082 0.000 0.852 8 G HN 0.834 nan 8.290 nan 0.000 0.521 9 V N -0.112 119.764 119.914 -0.063 0.000 3.178 9 V HA 0.213 4.334 4.120 0.000 0.000 0.306 9 V C 0.656 176.711 176.094 -0.065 0.000 1.107 9 V CA -0.175 62.092 62.300 -0.055 0.000 1.195 9 V CB 1.382 33.176 31.823 -0.049 0.000 0.993 9 V HN 0.550 nan 8.190 nan 0.000 0.493 10 V N 4.152 124.041 119.914 -0.041 0.000 2.350 10 V HA 0.236 4.356 4.120 0.000 0.000 0.276 10 V C 0.489 176.574 176.094 -0.016 0.000 1.028 10 V CA -0.178 62.104 62.300 -0.030 0.000 0.860 10 V CB 1.275 33.097 31.823 -0.001 0.000 0.990 10 V HN 0.767 nan 8.190 nan 0.000 0.453 11 V N 1.343 121.236 119.914 -0.035 0.000 3.177 11 V HA 0.631 4.751 4.120 0.000 0.000 0.342 11 V C 0.275 176.417 176.094 0.079 0.000 1.379 11 V CA 0.196 62.500 62.300 0.006 0.000 1.191 11 V CB -0.230 31.505 31.823 -0.147 0.000 1.167 11 V HN 0.834 nan 8.190 nan 0.000 0.471 12 S N 1.068 116.802 115.700 0.057 0.000 2.714 12 S HA 0.350 4.820 4.470 0.000 0.000 0.284 12 S C -1.802 172.830 174.600 0.054 0.000 1.019 12 S CA 0.209 58.450 58.200 0.068 0.000 0.856 12 S CB 1.606 64.858 63.200 0.085 0.000 1.075 12 S HN 0.826 nan 8.310 nan 0.000 0.455 13 D N 1.629 122.061 120.400 0.052 0.000 3.120 13 D HA 0.163 4.803 4.640 0.000 0.000 0.331 13 D C 0.216 176.539 176.300 0.039 0.000 1.595 13 D CA -0.385 53.643 54.000 0.046 0.000 0.771 13 D CB -0.401 40.428 40.800 0.050 0.000 1.274 13 D HN 0.499 nan 8.370 nan 0.000 0.503 14 K N -0.051 120.374 120.400 0.042 0.000 2.366 14 K HA 0.179 4.499 4.320 0.000 0.000 0.198 14 K C 1.070 177.689 176.600 0.032 0.000 1.044 14 K CA 0.493 56.802 56.287 0.036 0.000 0.973 14 K CB 0.344 32.868 32.500 0.039 0.000 0.767 14 K HN 0.230 nan 8.250 nan 0.000 0.475 15 M N 0.876 120.497 119.600 0.034 0.000 2.368 15 M HA 0.121 4.601 4.480 0.000 0.000 0.311 15 M C -0.274 176.039 176.300 0.023 0.000 1.168 15 M CA -0.310 55.009 55.300 0.031 0.000 1.044 15 M CB 1.413 34.036 32.600 0.038 0.000 1.506 15 M HN -0.077 nan 8.290 nan 0.000 0.475 16 Q N 1.499 121.311 119.800 0.020 0.000 2.314 16 Q HA 0.207 4.547 4.340 0.000 0.000 0.257 16 Q C -0.765 175.232 176.000 -0.005 0.000 0.975 16 Q CA -0.121 55.688 55.803 0.009 0.000 0.933 16 Q CB 0.542 29.288 28.738 0.014 0.000 1.195 16 Q HN 0.472 nan 8.270 nan 0.000 0.426 17 K N 0.805 121.184 120.400 -0.035 0.000 3.125 17 K HA -0.156 4.165 4.320 0.000 0.000 0.268 17 K C -0.993 175.531 176.600 -0.127 0.000 1.078 17 K CA 0.633 56.849 56.287 -0.119 0.000 0.775 17 K CB -1.680 30.743 32.500 -0.129 0.000 1.253 17 K HN 0.701 nan 8.250 nan 0.000 0.486 18 T N -1.103 113.429 114.554 -0.037 0.000 2.830 18 T HA 0.585 4.935 4.350 0.000 0.000 0.322 18 T C -0.991 173.729 174.700 0.034 0.000 1.501 18 T CA -0.468 61.641 62.100 0.016 0.000 1.036 18 T CB 2.515 71.416 68.868 0.055 0.000 1.379 18 T HN 0.313 nan 8.240 nan 0.000 0.493 19 V N -1.329 118.614 119.914 0.048 0.000 2.891 19 V HA 0.723 4.843 4.120 0.000 0.000 0.304 19 V C -0.401 175.719 176.094 0.043 0.000 1.171 19 V CA -0.959 61.367 62.300 0.043 0.000 0.943 19 V CB 1.551 33.394 31.823 0.034 0.000 1.037 19 V HN 0.895 nan 8.190 nan 0.000 0.427 20 T N 3.501 118.077 114.554 0.037 0.000 2.832 20 T HA 0.572 4.922 4.350 0.000 0.000 0.296 20 T C -0.106 174.590 174.700 -0.007 0.000 0.968 20 T CA -0.155 61.961 62.100 0.027 0.000 1.107 20 T CB 1.212 70.095 68.868 0.025 0.000 0.916 20 T HN 0.773 nan 8.240 nan 0.000 0.517 21 V N 5.023 124.939 119.914 0.005 0.000 2.376 21 V HA 0.297 4.417 4.120 0.000 0.000 0.287 21 V C -0.301 175.784 176.094 -0.016 0.000 1.015 21 V CA -0.945 61.342 62.300 -0.021 0.000 0.834 21 V CB 1.412 33.220 31.823 -0.025 0.000 1.001 21 V HN 0.682 nan 8.190 nan 0.000 0.428 22 L N 7.865 129.025 121.223 -0.106 0.000 2.363 22 L HA 0.467 4.807 4.340 0.000 0.000 0.286 22 L C -0.231 176.605 176.870 -0.056 0.000 1.106 22 L CA 0.487 55.242 54.840 -0.142 0.000 0.859 22 L CB 0.835 42.713 42.059 -0.302 0.000 1.223 22 L HN 0.442 nan 8.230 nan 0.000 0.446 23 V N 5.584 125.515 119.914 0.028 0.000 2.394 23 V HA 0.399 4.519 4.120 0.000 0.000 0.282 23 V C 0.586 176.706 176.094 0.044 0.000 1.031 23 V CA -0.789 61.535 62.300 0.040 0.000 0.881 23 V CB 1.129 33.010 31.823 0.097 0.000 0.982 23 V HN 0.728 nan 8.190 nan 0.000 0.451 24 E N 3.260 123.470 120.200 0.017 0.000 2.620 24 E HA 0.626 4.976 4.350 0.000 0.000 0.255 24 E C 0.021 176.651 176.600 0.050 0.000 1.346 24 E CA -0.685 55.731 56.400 0.028 0.000 1.013 24 E CB 0.851 30.558 29.700 0.011 0.000 1.131 24 E HN 0.533 nan 8.360 nan 0.000 0.608 25 R N 0.745 121.282 120.500 0.062 0.000 4.200 25 R HA -0.001 4.339 4.340 0.000 0.000 0.288 25 R C -1.719 174.652 176.300 0.118 0.000 1.035 25 R CA -0.177 55.983 56.100 0.100 0.000 1.305 25 R CB 0.404 30.789 30.300 0.142 0.000 1.269 25 R HN 0.621 nan 8.270 nan 0.000 0.508 26 Q N 3.907 123.764 119.800 0.096 0.000 2.248 26 Q HA 0.786 5.126 4.340 0.000 0.000 0.263 26 Q C -0.875 175.228 176.000 0.171 0.000 1.007 26 Q CA -0.789 55.035 55.803 0.035 0.000 0.877 26 Q CB 2.023 30.756 28.738 -0.009 0.000 1.315 26 Q HN 0.417 nan 8.270 nan 0.000 0.454 27 F N -3.649 116.317 119.950 0.027 0.000 2.769 27 F HA 0.575 5.102 4.527 0.000 0.000 0.313 27 F C -3.309 172.514 175.800 0.037 0.000 1.146 27 F CA -2.612 55.402 58.000 0.023 0.000 0.934 27 F CB 0.352 39.358 39.000 0.011 0.000 1.283 27 F HN 0.330 nan 8.300 nan 0.000 0.443 28 P HA 0.139 nan 4.420 nan 0.000 0.276 28 P C -0.783 176.714 177.300 0.328 0.000 1.230 28 P CA 0.149 63.376 63.100 0.213 0.000 0.776 28 P CB 0.375 32.170 31.700 0.158 0.000 0.888 29 H N 6.402 125.561 119.070 0.149 0.000 2.886 29 H HA 0.038 4.594 4.556 0.000 0.000 0.329 29 H C -1.269 174.128 175.328 0.114 0.000 1.044 29 H CA -1.317 54.839 56.048 0.180 0.000 1.456 29 H CB 0.746 30.591 29.762 0.137 0.000 1.464 29 H HN 0.308 nan 8.280 nan 0.000 0.573 30 P HA -0.088 nan 4.420 nan 0.000 0.261 30 P C 0.569 177.788 177.300 -0.136 0.000 1.297 30 P CA 0.563 63.558 63.100 -0.176 0.000 0.757 30 P CB 0.169 31.728 31.700 -0.234 0.000 1.149 31 L N -3.849 117.366 121.223 -0.014 0.000 4.623 31 L HA 0.219 4.559 4.340 0.000 0.000 0.468 31 L C 0.478 177.203 176.870 -0.241 0.000 0.911 31 L CA 0.565 55.277 54.840 -0.214 0.000 1.860 31 L CB -0.096 41.656 42.059 -0.513 0.000 2.029 31 L HN -0.235 nan 8.230 nan 0.000 0.620 32 Y N -0.694 119.828 120.300 0.371 0.000 2.682 32 Y HA 0.520 5.070 4.550 0.000 0.000 0.251 32 Y C 1.801 177.753 175.900 0.086 0.000 1.172 32 Y CA -0.187 57.958 58.100 0.075 0.000 1.186 32 Y CB 0.705 39.023 38.460 -0.238 0.000 1.216 32 Y HN 0.183 nan 8.280 nan 0.000 0.540 33 G N 2.015 110.963 108.800 0.248 0.000 3.773 33 G HA2 -0.514 3.446 3.960 0.000 0.000 0.355 33 G HA3 -0.514 3.446 3.960 0.000 0.000 0.355 33 G C 0.536 175.529 174.900 0.155 0.000 1.323 33 G CA 0.819 46.020 45.100 0.168 0.000 1.103 33 G HN 0.454 nan 8.290 nan 0.000 0.716 34 K N 0.784 121.247 120.400 0.105 0.000 2.403 34 K HA 0.004 4.324 4.320 0.000 0.000 0.244 34 K C 0.612 177.229 176.600 0.029 0.000 1.095 34 K CA 0.360 56.679 56.287 0.052 0.000 1.146 34 K CB -0.434 32.081 32.500 0.024 0.000 0.784 34 K HN 0.670 nan 8.250 nan 0.000 0.504 35 V N 6.302 126.215 119.914 -0.001 0.000 2.901 35 V HA 0.046 4.166 4.120 0.000 0.000 0.307 35 V C 0.758 176.775 176.094 -0.128 0.000 1.084 35 V CA 0.661 62.927 62.300 -0.056 0.000 1.184 35 V CB 0.025 31.829 31.823 -0.032 0.000 0.941 35 V HN 0.691 nan 8.190 nan 0.000 0.493 36 I N 0.329 120.729 120.570 -0.285 0.000 2.607 36 I HA 0.584 4.754 4.170 0.000 0.000 0.290 36 I C -0.482 175.436 176.117 -0.332 0.000 1.129 36 I CA -1.061 60.060 61.300 -0.298 0.000 1.042 36 I CB 1.870 39.678 38.000 -0.321 0.000 1.242 36 I HN 0.426 nan 8.210 nan 0.000 0.421 37 K N 4.285 124.589 120.400 -0.161 0.000 2.202 37 K HA 0.578 4.898 4.320 0.000 0.000 0.264 37 K C -0.516 176.048 176.600 -0.060 0.000 1.010 37 K CA -0.666 55.567 56.287 -0.090 0.000 0.940 37 K CB 1.177 33.654 32.500 -0.038 0.000 0.983 37 K HN 0.585 nan 8.250 nan 0.000 0.475 38 R N 0.989 121.494 120.500 0.008 0.000 2.792 38 R HA 0.052 4.392 4.340 0.000 0.000 0.285 38 R C -1.171 175.177 176.300 0.080 0.000 1.207 38 R CA -0.092 56.045 56.100 0.062 0.000 1.091 38 R CB 0.978 31.355 30.300 0.127 0.000 1.263 38 R HN 0.863 nan 8.270 nan 0.000 0.403 39 S N 2.518 118.254 115.700 0.060 0.000 2.713 39 S HA 0.670 5.140 4.470 0.000 0.000 0.283 39 S C -0.430 174.185 174.600 0.025 0.000 1.161 39 S CA -0.694 57.533 58.200 0.044 0.000 0.999 39 S CB 1.973 65.185 63.200 0.020 0.000 1.039 39 S HN 0.567 nan 8.310 nan 0.000 0.548 40 K N -0.070 120.325 120.400 -0.009 0.000 2.536 40 K HA 0.417 4.737 4.320 0.000 0.000 0.269 40 K C -1.804 174.685 176.600 -0.184 0.000 0.965 40 K CA -0.713 55.504 56.287 -0.118 0.000 0.860 40 K CB 1.617 34.008 32.500 -0.183 0.000 1.423 40 K HN 0.737 nan 8.250 nan 0.000 0.438 41 K N 2.452 122.682 120.400 -0.282 0.000 2.244 41 K HA 0.338 4.658 4.320 0.000 0.000 0.260 41 K C -1.497 174.910 176.600 -0.321 0.000 0.951 41 K CA -0.730 55.433 56.287 -0.207 0.000 0.826 41 K CB 1.291 33.719 32.500 -0.120 0.000 1.108 41 K HN 0.356 nan 8.250 nan 0.000 0.433 42 Y N 1.792 122.071 120.300 -0.035 0.000 2.364 42 Y HA 0.285 4.835 4.550 0.000 0.000 0.340 42 Y C 0.138 176.066 175.900 0.048 0.000 0.975 42 Y CA -0.957 57.159 58.100 0.025 0.000 1.089 42 Y CB 1.202 39.632 38.460 -0.051 0.000 1.192 42 Y HN 0.283 nan 8.280 nan 0.000 0.454 43 L N 4.292 125.648 121.223 0.221 0.000 2.401 43 L HA 0.405 4.745 4.340 0.000 0.000 0.283 43 L C 0.510 177.502 176.870 0.203 0.000 1.151 43 L CA -0.470 54.468 54.840 0.163 0.000 0.942 43 L CB -0.336 41.797 42.059 0.123 0.000 1.283 43 L HN 0.749 nan 8.230 nan 0.000 0.442 44 A N 2.144 125.065 122.820 0.169 0.000 2.351 44 A HA 0.259 4.579 4.320 0.000 0.000 0.257 44 A C -0.188 177.497 177.584 0.169 0.000 1.087 44 A CA -0.271 51.867 52.037 0.168 0.000 0.798 44 A CB 0.336 19.378 19.000 0.071 0.000 1.033 44 A HN 0.692 nan 8.150 nan 0.000 0.488 45 H N -0.303 118.816 119.070 0.081 0.000 2.534 45 H HA 0.505 5.061 4.556 0.000 0.000 0.364 45 H C -0.843 174.533 175.328 0.080 0.000 1.328 45 H CA 0.803 56.894 56.048 0.071 0.000 1.415 45 H CB 0.965 30.764 29.762 0.062 0.000 1.573 45 H HN 0.603 nan 8.280 nan 0.000 0.601 46 D N 1.256 121.373 120.400 -0.471 0.000 3.018 46 D HA 0.020 4.660 4.640 0.000 0.000 0.188 46 D C -2.645 173.469 176.300 -0.309 0.000 1.300 46 D CA -0.726 53.167 54.000 -0.178 0.000 1.411 46 D CB 0.188 41.002 40.800 0.023 0.000 1.234 46 D HN 0.395 nan 8.370 nan 0.000 0.695 47 P HA 0.075 nan 4.420 nan 0.000 0.269 47 P C 0.010 177.278 177.300 -0.054 0.000 1.376 47 P CA 0.508 63.513 63.100 -0.159 0.000 0.775 47 P CB 0.103 31.823 31.700 0.032 0.000 1.345 48 E N -1.254 118.915 120.200 -0.052 0.000 2.703 48 E HA 0.036 4.386 4.350 0.000 0.000 0.214 48 E C -0.108 176.467 176.600 -0.041 0.000 0.944 48 E CA -0.432 55.946 56.400 -0.038 0.000 1.299 48 E CB 0.028 29.703 29.700 -0.041 0.000 1.189 48 E HN -0.066 nan 8.360 nan 0.000 0.597 49 E N 1.602 121.785 120.200 -0.028 0.000 2.238 49 E HA -0.256 4.094 4.350 0.000 0.000 0.219 49 E C 0.641 177.222 176.600 -0.033 0.000 1.275 49 E CA 1.161 57.556 56.400 -0.008 0.000 0.714 49 E CB -0.968 28.726 29.700 -0.010 0.000 1.154 49 E HN 0.587 nan 8.360 nan 0.000 0.363 50 K N -1.578 118.773 120.400 -0.083 0.000 2.262 50 K HA -0.035 4.285 4.320 0.000 0.000 0.200 50 K C 0.579 176.984 176.600 -0.325 0.000 1.049 50 K CA 0.664 56.809 56.287 -0.236 0.000 0.979 50 K CB 0.161 32.440 32.500 -0.369 0.000 0.773 50 K HN 0.076 nan 8.250 nan 0.000 0.474 51 Y N 3.467 123.760 120.300 -0.011 0.000 2.341 51 Y HA 0.178 4.728 4.550 0.000 0.000 0.340 51 Y C 0.233 176.130 175.900 -0.004 0.000 0.997 51 Y CA -1.270 56.826 58.100 -0.006 0.000 1.149 51 Y CB 0.999 39.456 38.460 -0.005 0.000 1.171 51 Y HN -0.054 nan 8.280 nan 0.000 0.494 52 K N 2.777 123.249 120.400 0.121 0.000 2.106 52 K HA 0.335 4.655 4.320 0.000 0.000 0.246 52 K C -0.720 175.927 176.600 0.078 0.000 0.987 52 K CA -1.079 55.253 56.287 0.075 0.000 0.904 52 K CB 1.312 33.835 32.500 0.039 0.000 1.071 52 K HN 0.592 nan 8.250 nan 0.000 0.453 53 L N 1.387 122.644 121.223 0.058 0.000 2.654 53 L HA 0.192 4.532 4.340 0.000 0.000 0.271 53 L C 0.959 177.858 176.870 0.048 0.000 1.169 53 L CA 2.099 56.970 54.840 0.053 0.000 0.947 53 L CB -0.807 41.281 42.059 0.049 0.000 1.232 53 L HN 1.061 nan 8.230 nan 0.000 0.486 54 G N 2.577 111.404 108.800 0.045 0.000 2.227 54 G HA2 -0.174 3.787 3.960 0.000 0.000 0.168 54 G HA3 -0.174 3.787 3.960 0.000 0.000 0.168 54 G C 0.270 175.192 174.900 0.036 0.000 1.006 54 G CA 0.013 45.136 45.100 0.038 0.000 0.684 54 G HN 0.594 nan 8.290 nan 0.000 0.489 55 D N -0.479 119.950 120.400 0.048 0.000 2.376 55 D HA 0.527 5.167 4.640 0.000 0.000 0.268 55 D C 0.488 176.799 176.300 0.018 0.000 1.252 55 D CA 0.326 54.358 54.000 0.054 0.000 1.041 55 D CB 1.213 42.081 40.800 0.114 0.000 1.109 55 D HN 0.261 nan 8.370 nan 0.000 0.552 56 V N 1.181 121.101 119.914 0.010 0.000 2.791 56 V HA 0.104 4.224 4.120 0.000 0.000 0.258 56 V C 0.309 176.376 176.094 -0.045 0.000 0.875 56 V CA -0.534 61.752 62.300 -0.023 0.000 0.922 56 V CB 1.094 32.910 31.823 -0.012 0.000 1.034 56 V HN 0.417 nan 8.190 nan 0.000 0.492 57 V N 0.467 120.317 119.914 -0.108 0.000 3.553 57 V HA 0.713 4.833 4.120 0.000 0.000 0.287 57 V C -0.058 175.938 176.094 -0.163 0.000 1.111 57 V CA -0.452 61.743 62.300 -0.174 0.000 0.950 57 V CB 1.668 33.231 31.823 -0.433 0.000 1.243 57 V HN 0.638 nan 8.190 nan 0.000 0.443 58 E N 0.319 120.408 120.200 -0.184 0.000 2.238 58 E HA 0.566 4.916 4.350 0.000 0.000 0.267 58 E C -1.306 175.189 176.600 -0.176 0.000 0.887 58 E CA -0.831 55.475 56.400 -0.156 0.000 0.769 58 E CB 2.224 31.864 29.700 -0.100 0.000 1.187 58 E HN 0.477 nan 8.360 nan 0.000 0.416 59 I N 2.291 122.733 120.570 -0.212 0.000 2.707 59 I HA 0.526 4.696 4.170 0.000 0.000 0.309 59 I C 0.055 176.089 176.117 -0.139 0.000 1.001 59 I CA -0.829 60.330 61.300 -0.236 0.000 1.129 59 I CB 1.363 39.035 38.000 -0.546 0.000 1.308 59 I HN 0.598 nan 8.210 nan 0.000 0.466 60 I N 2.493 123.098 120.570 0.058 0.000 2.651 60 I HA 0.160 4.331 4.170 0.000 0.000 0.287 60 I C -0.048 176.298 176.117 0.382 0.000 1.244 60 I CA -0.442 60.953 61.300 0.158 0.000 1.061 60 I CB 1.390 39.431 38.000 0.069 0.000 1.286 60 I HN 0.713 nan 8.210 nan 0.000 0.434 61 E N 5.013 125.478 120.200 0.440 0.000 2.829 61 E HA 0.010 4.360 4.350 0.000 0.000 0.264 61 E C -1.033 175.535 176.600 -0.054 0.000 0.922 61 E CA 0.876 57.337 56.400 0.101 0.000 0.960 61 E CB 0.528 30.282 29.700 0.090 0.000 0.918 61 E HN 0.608 nan 8.360 nan 0.000 0.497 62 S N 3.390 118.955 115.700 -0.226 0.000 2.720 62 S HA 0.365 4.835 4.470 0.000 0.000 0.287 62 S C -0.785 173.717 174.600 -0.163 0.000 1.168 62 S CA -0.959 57.160 58.200 -0.135 0.000 0.832 62 S CB 1.301 64.454 63.200 -0.078 0.000 1.166 62 S HN 0.597 nan 8.310 nan 0.000 0.493 63 R N 1.497 121.927 120.500 -0.117 0.000 2.489 63 R HA 0.193 4.533 4.340 0.000 0.000 0.287 63 R C -2.647 173.575 176.300 -0.130 0.000 1.053 63 R CA -1.225 54.810 56.100 -0.109 0.000 1.036 63 R CB -0.202 30.047 30.300 -0.086 0.000 0.966 63 R HN 0.249 nan 8.270 nan 0.000 0.432 64 P HA -0.074 nan 4.420 nan 0.000 0.260 64 P C -0.035 177.205 177.300 -0.101 0.000 1.172 64 P CA 0.631 63.667 63.100 -0.107 0.000 0.760 64 P CB 0.374 32.025 31.700 -0.080 0.000 0.773 65 I N 0.759 121.269 120.570 -0.100 0.000 3.790 65 I HA 0.068 4.238 4.170 0.000 0.000 0.305 65 I C 0.428 176.523 176.117 -0.037 0.000 1.253 65 I CA 0.419 61.658 61.300 -0.102 0.000 1.355 65 I CB 0.265 38.166 38.000 -0.166 0.000 1.137 65 I HN 0.403 nan 8.210 nan 0.000 0.435 66 S N 0.234 115.921 115.700 -0.020 0.000 2.680 66 S HA 0.169 4.639 4.470 0.000 0.000 0.284 66 S C -0.718 173.883 174.600 0.002 0.000 1.055 66 S CA -1.081 57.119 58.200 0.001 0.000 0.849 66 S CB 1.299 64.515 63.200 0.027 0.000 1.068 66 S HN 0.151 nan 8.310 nan 0.000 0.453 67 K N 1.423 121.825 120.400 0.003 0.000 2.543 67 K HA -0.043 4.278 4.320 0.000 0.000 0.279 67 K C 0.511 177.119 176.600 0.014 0.000 1.001 67 K CA 0.869 57.158 56.287 0.003 0.000 1.088 67 K CB -0.007 32.495 32.500 0.005 0.000 0.863 67 K HN 0.868 nan 8.250 nan 0.000 0.488 68 R N 2.774 123.282 120.500 0.013 0.000 3.079 68 R HA -0.196 4.144 4.340 0.000 0.000 0.254 68 R C -1.368 174.965 176.300 0.055 0.000 0.900 68 R CA 1.556 57.675 56.100 0.032 0.000 0.641 68 R CB -1.073 29.243 30.300 0.028 0.000 1.307 68 R HN 0.792 nan 8.270 nan 0.000 0.477 69 K N 1.892 122.322 120.400 0.049 0.000 2.318 69 K HA 0.088 4.408 4.320 0.000 0.000 0.288 69 K C -1.355 175.244 176.600 -0.001 0.000 1.661 69 K CA -0.551 55.780 56.287 0.074 0.000 0.879 69 K CB 0.328 32.875 32.500 0.078 0.000 1.414 69 K HN 0.305 nan 8.250 nan 0.000 0.435 70 R N 2.077 122.532 120.500 -0.075 0.000 2.886 70 R HA 0.397 4.737 4.340 0.000 0.000 0.306 70 R C -1.603 174.293 176.300 -0.673 0.000 1.300 70 R CA -0.142 55.760 56.100 -0.330 0.000 1.441 70 R CB 0.250 30.297 30.300 -0.423 0.000 1.328 70 R HN 0.179 nan 8.270 nan 0.000 0.629 71 F N -1.027 118.938 119.950 0.026 0.000 2.639 71 F HA 0.416 4.943 4.527 0.000 0.000 0.320 71 F C 0.023 175.839 175.800 0.028 0.000 1.128 71 F CA -0.827 57.175 58.000 0.004 0.000 1.037 71 F CB 1.490 40.481 39.000 -0.015 0.000 1.288 71 F HN -0.105 nan 8.300 nan 0.000 0.463 72 R N 1.140 121.768 120.500 0.214 0.000 2.643 72 R HA 0.799 5.139 4.340 0.000 0.000 0.272 72 R C -1.200 175.155 176.300 0.091 0.000 0.995 72 R CA -1.238 54.961 56.100 0.165 0.000 1.032 72 R CB 1.981 32.357 30.300 0.127 0.000 1.126 72 R HN 0.336 nan 8.270 nan 0.000 0.505 73 V N 4.221 124.163 119.914 0.048 0.000 2.356 73 V HA -0.019 4.101 4.120 0.000 0.000 0.258 73 V C 1.487 177.552 176.094 -0.048 0.000 1.065 73 V CA -0.046 62.187 62.300 -0.112 0.000 0.935 73 V CB 0.570 32.187 31.823 -0.343 0.000 1.061 73 V HN 0.656 nan 8.190 nan 0.000 0.484 74 L N 5.579 126.773 121.223 -0.047 0.000 1.886 74 L HA 0.018 4.358 4.340 0.000 0.000 0.226 74 L C 1.334 178.234 176.870 0.049 0.000 1.091 74 L CA 1.942 56.786 54.840 0.007 0.000 0.799 74 L CB -0.155 41.896 42.059 -0.014 0.000 0.889 74 L HN 0.822 nan 8.230 nan 0.000 0.429 75 R N -1.393 119.121 120.500 0.023 0.000 2.888 75 R HA 0.500 4.840 4.340 0.000 0.000 0.264 75 R C -0.623 175.719 176.300 0.071 0.000 1.045 75 R CA -0.937 55.224 56.100 0.101 0.000 0.962 75 R CB 1.158 31.500 30.300 0.071 0.000 1.210 75 R HN 0.105 nan 8.270 nan 0.000 0.479 76 L N 0.182 121.515 121.223 0.184 0.000 2.543 76 L HA 0.329 4.669 4.340 0.000 0.000 0.231 76 L C 0.046 176.954 176.870 0.062 0.000 1.194 76 L CA 0.214 55.150 54.840 0.160 0.000 0.823 76 L CB 1.446 43.651 42.059 0.244 0.000 1.374 76 L HN 0.696 nan 8.230 nan 0.000 0.507 77 V N -1.566 118.376 119.914 0.047 0.000 4.060 77 V HA 0.260 4.380 4.120 0.000 0.000 0.170 77 V C -0.434 175.674 176.094 0.025 0.000 1.358 77 V CA 0.467 62.780 62.300 0.022 0.000 1.213 77 V CB 0.532 32.355 31.823 -0.000 0.000 1.269 77 V HN 0.904 nan 8.190 nan 0.000 0.591 78 E N -0.407 119.808 120.200 0.026 0.000 2.458 78 E HA 0.708 5.058 4.350 0.000 0.000 0.278 78 E C -1.046 175.573 176.600 0.032 0.000 1.004 78 E CA -0.482 55.933 56.400 0.024 0.000 0.823 78 E CB 2.347 32.055 29.700 0.014 0.000 1.396 78 E HN 0.123 nan 8.360 nan 0.000 0.463 79 S N -1.344 114.372 115.700 0.028 0.000 2.556 79 S HA 0.629 5.100 4.470 0.000 0.000 0.271 79 S C 0.172 174.786 174.600 0.023 0.000 1.135 79 S CA 0.340 58.559 58.200 0.032 0.000 0.858 79 S CB 1.372 64.594 63.200 0.037 0.000 1.114 79 S HN 1.433 nan 8.310 nan 0.000 0.468 80 G N 2.801 111.615 108.800 0.025 0.000 2.176 80 G HA2 -0.172 3.788 3.960 0.000 0.000 0.232 80 G HA3 -0.172 3.788 3.960 0.000 0.000 0.232 80 G C 0.410 175.321 174.900 0.019 0.000 0.986 80 G CA 0.032 45.144 45.100 0.020 0.000 0.643 80 G HN 0.669 nan 8.290 nan 0.000 0.522 81 R N 0.206 120.717 120.500 0.019 0.000 2.845 81 R HA 0.135 4.475 4.340 0.000 0.000 0.220 81 R C 1.707 178.020 176.300 0.021 0.000 1.528 81 R CA 0.091 56.200 56.100 0.016 0.000 1.374 81 R CB -0.344 29.963 30.300 0.012 0.000 1.104 81 R HN 0.321 nan 8.270 nan 0.000 0.510 82 M N 1.187 120.801 119.600 0.023 0.000 2.814 82 M HA -0.131 4.350 4.480 0.000 0.000 0.237 82 M C 1.186 177.503 176.300 0.027 0.000 1.039 82 M CA 1.059 56.376 55.300 0.028 0.000 1.071 82 M CB -0.745 31.870 32.600 0.025 0.000 1.501 82 M HN 0.238 nan 8.290 nan 0.000 0.558 83 D N -0.696 119.718 120.400 0.023 0.000 2.338 83 D HA -0.053 4.587 4.640 0.000 0.000 0.208 83 D C 1.853 178.170 176.300 0.028 0.000 0.997 83 D CA 0.397 54.410 54.000 0.021 0.000 0.880 83 D CB -0.426 40.383 40.800 0.015 0.000 0.980 83 D HN 0.360 nan 8.370 nan 0.000 0.509 84 L N 0.662 121.902 121.223 0.028 0.000 2.179 84 L HA -0.034 4.306 4.340 0.000 0.000 0.208 84 L C 2.647 179.553 176.870 0.061 0.000 1.096 84 L CA 0.382 55.242 54.840 0.033 0.000 0.779 84 L CB -0.081 41.988 42.059 0.016 0.000 0.922 84 L HN -0.084 nan 8.230 nan 0.000 0.443 85 V N -0.539 119.416 119.914 0.068 0.000 2.427 85 V HA -0.188 3.932 4.120 0.000 0.000 0.248 85 V C 2.459 178.634 176.094 0.134 0.000 1.051 85 V CA 1.358 63.731 62.300 0.122 0.000 1.048 85 V CB -0.411 31.473 31.823 0.101 0.000 0.666 85 V HN 0.393 nan 8.190 nan 0.000 0.456 86 E N 0.159 120.403 120.200 0.073 0.000 2.153 86 E HA -0.177 4.173 4.350 0.000 0.000 0.194 86 E C 2.182 178.807 176.600 0.042 0.000 0.988 86 E CA 0.759 57.185 56.400 0.043 0.000 0.811 86 E CB -0.224 29.490 29.700 0.023 0.000 0.746 86 E HN 0.450 nan 8.360 nan 0.000 0.466 87 K N -0.039 120.399 120.400 0.063 0.000 2.283 87 K HA -0.127 4.193 4.320 0.000 0.000 0.202 87 K C 1.906 178.571 176.600 0.108 0.000 1.048 87 K CA 0.624 56.947 56.287 0.060 0.000 0.948 87 K CB -0.242 32.292 32.500 0.057 0.000 0.742 87 K HN 0.266 nan 8.250 nan 0.000 0.458 88 Y N 0.681 120.975 120.300 -0.010 0.000 2.353 88 Y HA 0.106 4.656 4.550 0.000 0.000 0.294 88 Y C 1.862 177.756 175.900 -0.010 0.000 1.135 88 Y CA 0.514 58.612 58.100 -0.004 0.000 1.176 88 Y CB -0.186 38.281 38.460 0.012 0.000 1.124 88 Y HN -0.185 nan 8.280 nan 0.000 0.537 89 L N -0.196 120.970 121.223 -0.096 0.000 2.083 89 L HA -0.224 4.116 4.340 0.000 0.000 0.209 89 L C 2.160 178.922 176.870 -0.179 0.000 1.083 89 L CA 0.887 55.612 54.840 -0.191 0.000 0.752 89 L CB -0.588 41.439 42.059 -0.055 0.000 0.899 89 L HN 0.263 nan 8.230 nan 0.000 0.433 90 I N -0.088 120.412 120.570 -0.116 0.000 2.133 90 I HA -0.250 3.920 4.170 0.000 0.000 0.238 90 I C 2.642 178.648 176.117 -0.186 0.000 1.074 90 I CA 1.319 62.548 61.300 -0.117 0.000 1.342 90 I CB -1.105 36.852 38.000 -0.071 0.000 1.053 90 I HN 0.273 nan 8.210 nan 0.000 0.404 91 R N 0.499 120.892 120.500 -0.179 0.000 2.185 91 R HA -0.236 4.104 4.340 0.000 0.000 0.247 91 R C 2.440 178.443 176.300 -0.495 0.000 1.159 91 R CA 1.662 57.615 56.100 -0.245 0.000 0.988 91 R CB -0.141 30.093 30.300 -0.110 0.000 0.871 91 R HN 0.315 nan 8.270 nan 0.000 0.458 92 R N 0.051 120.290 120.500 -0.434 0.000 2.066 92 R HA -0.052 4.288 4.340 0.000 0.000 0.224 92 R C 1.718 177.832 176.300 -0.310 0.000 1.122 92 R CA 1.104 56.954 56.100 -0.417 0.000 0.974 92 R CB -0.028 30.091 30.300 -0.302 0.000 0.871 92 R HN 0.288 nan 8.270 nan 0.000 0.435 93 Q N 0.321 119.990 119.800 -0.219 0.000 2.508 93 Q HA -0.096 4.244 4.340 0.000 0.000 0.214 93 Q C 0.771 176.685 176.000 -0.143 0.000 0.979 93 Q CA 1.044 56.770 55.803 -0.129 0.000 0.911 93 Q CB -0.003 28.676 28.738 -0.099 0.000 0.969 93 Q HN 0.385 nan 8.270 nan 0.000 0.504 94 N N -1.005 117.532 118.700 -0.272 0.000 2.463 94 N HA -0.068 4.672 4.740 0.000 0.000 0.181 94 N C 0.352 175.758 175.510 -0.174 0.000 1.078 94 N CA 0.544 53.451 53.050 -0.238 0.000 0.902 94 N CB 0.164 38.472 38.487 -0.297 0.000 0.970 94 N HN 0.253 nan 8.380 nan 0.000 0.451 95 Y N 0.488 120.766 120.300 -0.037 0.000 2.561 95 Y HA 0.028 4.579 4.550 0.000 0.000 0.291 95 Y C 2.167 178.053 175.900 -0.023 0.000 1.141 95 Y CA 0.268 58.350 58.100 -0.029 0.000 1.303 95 Y CB -0.246 38.193 38.460 -0.035 0.000 1.015 95 Y HN 0.105 nan 8.280 nan 0.000 0.547 96 E N 0.660 120.918 120.200 0.097 0.000 2.028 96 E HA -0.149 4.201 4.350 0.000 0.000 0.191 96 E C 2.109 178.733 176.600 0.041 0.000 0.988 96 E CA 1.704 58.136 56.400 0.053 0.000 0.799 96 E CB -0.295 29.417 29.700 0.019 0.000 0.755 96 E HN 0.251 nan 8.360 nan 0.000 0.447 97 S N -0.373 115.342 115.700 0.025 0.000 2.603 97 S HA 0.007 4.477 4.470 0.000 0.000 0.229 97 S C 1.192 175.811 174.600 0.031 0.000 0.972 97 S CA 0.270 58.481 58.200 0.017 0.000 0.935 97 S CB -0.232 62.967 63.200 -0.001 0.000 0.769 97 S HN 0.296 nan 8.310 nan 0.000 0.536 98 L N 2.108 123.366 121.223 0.059 0.000 2.928 98 L HA 0.312 4.652 4.340 0.000 0.000 0.246 98 L C 0.854 177.753 176.870 0.048 0.000 1.239 98 L CA -0.382 54.496 54.840 0.064 0.000 1.035 98 L CB -0.089 42.039 42.059 0.115 0.000 1.360 98 L HN 0.401 nan 8.230 nan 0.000 0.529 99 S N -0.849 114.872 115.700 0.035 0.000 2.623 99 S HA 0.526 4.996 4.470 0.000 0.000 0.287 99 S C 0.137 174.746 174.600 0.015 0.000 1.123 99 S CA -0.707 57.506 58.200 0.022 0.000 1.016 99 S CB 1.465 64.677 63.200 0.019 0.000 1.233 99 S HN 0.177 nan 8.310 nan 0.000 0.512 100 K N 0.366 120.772 120.400 0.010 0.000 3.394 100 K HA 0.587 4.907 4.320 0.000 0.000 0.166 100 K C -0.255 176.349 176.600 0.005 0.000 1.063 100 K CA -0.129 56.162 56.287 0.007 0.000 0.764 100 K CB 0.945 33.449 32.500 0.006 0.000 0.870 100 K HN 0.875 nan 8.250 nan 0.000 0.556 101 R N 0.000 120.503 120.500 0.005 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