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 3f1e_1_Q DATA FIRST_RESID 2 DATA SEQUENCE PKKVLTGVVV SDKMQKTVTV LVERQFPHPL YGKVIKRSKK YLAHDPEEKY DATA SEQUENCE KLGDVVEIIE SRPISKRKRF RVLRLVESGR MDLVEKYLIR RQNYQSLSK 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 0.000 177.285 177.300 -0.025 0.000 1.155 2 P CA 0.000 63.089 63.100 -0.019 0.000 0.800 2 P CB 0.000 31.692 31.700 -0.013 0.000 0.726 3 K N 0.706 121.083 120.400 -0.037 0.000 3.245 3 K HA 0.117 4.437 4.320 0.000 0.000 0.285 3 K C 0.585 177.163 176.600 -0.036 0.000 1.156 3 K CA -0.171 56.079 56.287 -0.061 0.000 1.162 3 K CB -0.300 32.151 32.500 -0.082 0.000 1.365 3 K HN 0.249 nan 8.250 nan 0.000 0.316 4 K N 1.272 121.669 120.400 -0.005 0.000 2.490 4 K HA -0.172 4.148 4.320 0.000 0.000 0.264 4 K C -0.408 176.223 176.600 0.052 0.000 1.027 4 K CA 0.161 56.462 56.287 0.023 0.000 1.139 4 K CB 0.267 32.789 32.500 0.038 0.000 0.792 4 K HN 0.011 nan 8.250 nan 0.000 0.479 5 V N 6.327 126.258 119.914 0.028 0.000 2.617 5 V HA 0.433 4.553 4.120 0.000 0.000 0.298 5 V C 0.464 176.551 176.094 -0.012 0.000 1.048 5 V CA -0.726 61.589 62.300 0.026 0.000 0.964 5 V CB 1.194 33.020 31.823 0.004 0.000 1.004 5 V HN 0.645 nan 8.190 nan 0.000 0.466 6 L N 2.139 123.325 121.223 -0.062 0.000 2.183 6 L HA 0.923 5.263 4.340 0.000 0.000 0.253 6 L C -0.283 176.522 176.870 -0.108 0.000 1.048 6 L CA -0.782 53.989 54.840 -0.114 0.000 0.890 6 L CB 2.359 44.269 42.059 -0.247 0.000 1.476 6 L HN 0.731 nan 8.230 nan 0.000 0.455 7 T N -1.944 112.549 114.554 -0.101 0.000 3.109 7 T HA 0.771 5.121 4.350 0.000 0.000 0.311 7 T C -0.541 174.116 174.700 -0.072 0.000 1.011 7 T CA -0.547 61.505 62.100 -0.079 0.000 1.026 7 T CB 1.661 70.501 68.868 -0.046 0.000 1.047 7 T HN 1.046 nan 8.240 nan 0.000 0.448 8 G N 1.029 109.781 108.800 -0.080 0.000 2.649 8 G HA2 0.651 4.611 3.960 0.000 0.000 0.290 8 G HA3 0.651 4.611 3.960 0.000 0.000 0.290 8 G C -1.050 173.810 174.900 -0.067 0.000 1.426 8 G CA -0.496 44.565 45.100 -0.064 0.000 0.794 8 G HN 1.342 nan 8.290 nan 0.000 0.483 9 V N -0.500 119.379 119.914 -0.059 0.000 2.439 9 V HA 0.615 4.735 4.120 0.000 0.000 0.282 9 V C 0.612 176.661 176.094 -0.076 0.000 1.039 9 V CA -1.042 61.225 62.300 -0.056 0.000 0.913 9 V CB 1.061 32.859 31.823 -0.041 0.000 0.983 9 V HN 0.677 nan 8.190 nan 0.000 0.460 10 V N 4.146 124.026 119.914 -0.058 0.000 2.493 10 V HA 0.061 4.181 4.120 0.000 0.000 0.292 10 V C 1.028 177.080 176.094 -0.070 0.000 1.016 10 V CA 0.343 62.609 62.300 -0.057 0.000 1.097 10 V CB 0.861 32.676 31.823 -0.014 0.000 0.947 10 V HN 0.798 nan 8.190 nan 0.000 0.479 11 V N 3.473 123.312 119.914 -0.124 0.000 3.621 11 V HA 0.268 4.388 4.120 0.000 0.000 0.263 11 V C 0.812 176.860 176.094 -0.075 0.000 1.272 11 V CA 1.160 63.361 62.300 -0.164 0.000 1.080 11 V CB 1.099 32.636 31.823 -0.475 0.000 0.816 11 V HN 0.907 nan 8.190 nan 0.000 0.451 12 S N 0.356 116.024 115.700 -0.052 0.000 2.548 12 S HA 0.479 4.949 4.470 0.000 0.000 0.276 12 S C -0.792 173.810 174.600 0.005 0.000 1.129 12 S CA -0.101 58.097 58.200 -0.003 0.000 0.931 12 S CB 1.770 64.974 63.200 0.007 0.000 1.068 12 S HN 0.519 nan 8.310 nan 0.000 0.480 13 D N 2.268 122.679 120.400 0.017 0.000 2.562 13 D HA 0.167 4.807 4.640 0.000 0.000 0.246 13 D C -0.166 176.145 176.300 0.019 0.000 1.347 13 D CA -0.276 53.735 54.000 0.020 0.000 0.800 13 D CB -0.098 40.717 40.800 0.024 0.000 1.111 13 D HN 0.292 nan 8.370 nan 0.000 0.508 14 K N 0.601 121.014 120.400 0.022 0.000 3.225 14 K HA 0.338 4.658 4.320 0.000 0.000 0.282 14 K C -0.052 176.559 176.600 0.019 0.000 1.060 14 K CA 0.366 56.666 56.287 0.021 0.000 1.186 14 K CB -0.165 32.351 32.500 0.027 0.000 1.214 14 K HN 0.252 nan 8.250 nan 0.000 0.428 15 M N 0.075 119.684 119.600 0.015 0.000 2.520 15 M HA 0.206 4.686 4.480 0.000 0.000 0.283 15 M C -0.982 175.321 176.300 0.005 0.000 1.237 15 M CA -0.732 54.576 55.300 0.014 0.000 0.885 15 M CB 2.687 35.298 32.600 0.018 0.000 1.727 15 M HN 0.043 nan 8.290 nan 0.000 0.468 16 Q N 2.227 122.030 119.800 0.005 0.000 2.297 16 Q HA 0.165 4.505 4.340 0.000 0.000 0.267 16 Q C -0.314 175.672 176.000 -0.024 0.000 1.006 16 Q CA 0.189 55.989 55.803 -0.004 0.000 0.896 16 Q CB 0.288 29.029 28.738 0.004 0.000 1.186 16 Q HN 0.518 nan 8.270 nan 0.000 0.392 17 K N -0.261 120.110 120.400 -0.049 0.000 3.048 17 K HA -0.205 4.115 4.320 0.000 0.000 0.274 17 K C -0.550 175.946 176.600 -0.174 0.000 1.098 17 K CA 0.947 57.159 56.287 -0.124 0.000 0.807 17 K CB -1.821 30.600 32.500 -0.131 0.000 1.217 17 K HN 0.643 nan 8.250 nan 0.000 0.477 18 T N -0.286 114.226 114.554 -0.071 0.000 2.883 18 T HA 0.647 4.997 4.350 0.000 0.000 0.301 18 T C -0.695 174.005 174.700 -0.000 0.000 1.158 18 T CA -0.360 61.720 62.100 -0.032 0.000 1.007 18 T CB 2.709 71.583 68.868 0.010 0.000 1.186 18 T HN 0.292 nan 8.240 nan 0.000 0.499 19 V N -1.189 118.733 119.914 0.014 0.000 3.012 19 V HA 0.818 4.938 4.120 0.000 0.000 0.307 19 V C -0.725 175.374 176.094 0.008 0.000 1.166 19 V CA -0.758 61.549 62.300 0.012 0.000 0.974 19 V CB 1.921 33.752 31.823 0.015 0.000 1.040 19 V HN 0.823 nan 8.190 nan 0.000 0.428 20 T N 3.332 117.880 114.554 -0.010 0.000 2.799 20 T HA 0.690 5.041 4.350 0.000 0.000 0.286 20 T C -0.382 174.282 174.700 -0.059 0.000 0.973 20 T CA -0.253 61.831 62.100 -0.026 0.000 1.035 20 T CB 1.245 70.088 68.868 -0.043 0.000 0.932 20 T HN 0.853 nan 8.240 nan 0.000 0.469 21 V N 4.981 124.870 119.914 -0.041 0.000 2.444 21 V HA 0.473 4.593 4.120 0.000 0.000 0.294 21 V C -0.525 175.548 176.094 -0.034 0.000 1.022 21 V CA -1.038 61.227 62.300 -0.059 0.000 0.850 21 V CB 1.553 33.336 31.823 -0.068 0.000 0.992 21 V HN 0.699 nan 8.190 nan 0.000 0.426 22 L N 7.809 128.978 121.223 -0.091 0.000 2.282 22 L HA 0.859 5.199 4.340 0.000 0.000 0.288 22 L C -0.325 176.531 176.870 -0.023 0.000 1.033 22 L CA -0.080 54.713 54.840 -0.078 0.000 0.807 22 L CB 1.540 43.485 42.059 -0.190 0.000 1.209 22 L HN 0.600 nan 8.230 nan 0.000 0.423 23 V N 1.730 121.667 119.914 0.037 0.000 2.638 23 V HA 0.691 4.811 4.120 0.000 0.000 0.306 23 V C -0.348 175.780 176.094 0.057 0.000 1.052 23 V CA -0.616 61.704 62.300 0.034 0.000 0.885 23 V CB 1.531 33.364 31.823 0.017 0.000 0.999 23 V HN 0.873 nan 8.190 nan 0.000 0.424 24 E N 3.297 123.522 120.200 0.043 0.000 2.250 24 E HA 0.791 5.141 4.350 0.000 0.000 0.265 24 E C -0.754 175.889 176.600 0.071 0.000 1.033 24 E CA -1.021 55.414 56.400 0.060 0.000 0.888 24 E CB 1.890 31.619 29.700 0.047 0.000 1.151 24 E HN 0.882 nan 8.360 nan 0.000 0.412 25 R N 0.428 120.990 120.500 0.103 0.000 2.518 25 R HA 0.189 4.529 4.340 0.000 0.000 0.287 25 R C -0.780 175.638 176.300 0.196 0.000 1.135 25 R CA -0.826 55.354 56.100 0.133 0.000 0.967 25 R CB 0.756 31.140 30.300 0.139 0.000 1.212 25 R HN 0.415 nan 8.270 nan 0.000 0.422 26 Q N 2.786 122.673 119.800 0.145 0.000 2.318 26 Q HA 0.641 4.982 4.340 0.000 0.000 0.222 26 Q C -0.491 175.665 176.000 0.259 0.000 1.003 26 Q CA -0.724 55.140 55.803 0.101 0.000 0.936 26 Q CB 1.084 29.841 28.738 0.033 0.000 1.204 26 Q HN 0.670 nan 8.270 nan 0.000 0.524 27 F N -4.859 115.111 119.950 0.033 0.000 2.804 27 F HA 0.424 4.951 4.527 0.000 0.000 0.320 27 F C -3.332 172.495 175.800 0.045 0.000 1.135 27 F CA -2.386 55.632 58.000 0.030 0.000 0.947 27 F CB 0.197 39.209 39.000 0.018 0.000 1.260 27 F HN 0.287 nan 8.300 nan 0.000 0.447 28 P HA 0.105 nan 4.420 nan 0.000 0.271 28 P C -0.633 176.801 177.300 0.223 0.000 1.220 28 P CA 0.310 63.491 63.100 0.134 0.000 0.768 28 P CB 0.297 32.081 31.700 0.140 0.000 0.848 29 H N 6.801 125.891 119.070 0.033 0.000 2.848 29 H HA 0.037 4.593 4.556 0.000 0.000 0.341 29 H C -1.261 174.128 175.328 0.102 0.000 1.060 29 H CA -1.271 54.835 56.048 0.097 0.000 1.444 29 H CB 0.691 30.491 29.762 0.063 0.000 1.446 29 H HN 0.305 nan 8.280 nan 0.000 0.583 30 P HA -0.125 nan 4.420 nan 0.000 0.231 30 P C 0.932 178.163 177.300 -0.114 0.000 1.158 30 P CA 0.686 63.655 63.100 -0.218 0.000 0.763 30 P CB 0.411 31.932 31.700 -0.297 0.000 0.805 31 L N -3.686 117.607 121.223 0.118 0.000 3.066 31 L HA 0.281 4.621 4.340 0.000 0.000 0.272 31 L C 1.028 177.750 176.870 -0.246 0.000 1.101 31 L CA 0.656 55.411 54.840 -0.142 0.000 1.022 31 L CB 0.085 41.881 42.059 -0.438 0.000 1.600 31 L HN -0.262 nan 8.230 nan 0.000 0.559 32 Y N -1.108 119.371 120.300 0.298 0.000 2.675 32 Y HA 0.522 5.072 4.550 0.000 0.000 0.248 32 Y C 1.774 177.701 175.900 0.045 0.000 1.161 32 Y CA -0.014 58.096 58.100 0.017 0.000 1.203 32 Y CB 0.827 39.151 38.460 -0.227 0.000 1.262 32 Y HN 0.126 nan 8.280 nan 0.000 0.544 33 G N 1.328 110.266 108.800 0.229 0.000 3.246 33 G HA2 -0.450 3.510 3.960 0.000 0.000 0.227 33 G HA3 -0.450 3.510 3.960 0.000 0.000 0.227 33 G C 0.677 175.647 174.900 0.117 0.000 1.291 33 G CA 0.683 45.872 45.100 0.149 0.000 0.900 33 G HN 0.358 nan 8.290 nan 0.000 0.538 34 K N 0.970 121.424 120.400 0.090 0.000 2.604 34 K HA 0.132 4.452 4.320 0.000 0.000 0.278 34 K C 0.875 177.468 176.600 -0.010 0.000 0.975 34 K CA 0.637 56.940 56.287 0.027 0.000 1.066 34 K CB 0.208 32.706 32.500 -0.005 0.000 0.840 34 K HN 0.416 nan 8.250 nan 0.000 0.491 35 V N 7.415 127.305 119.914 -0.041 0.000 1.984 35 V HA 0.034 4.154 4.120 0.000 0.000 0.272 35 V C 0.836 176.828 176.094 -0.171 0.000 1.706 35 V CA -0.163 62.084 62.300 -0.088 0.000 1.644 35 V CB -1.801 29.998 31.823 -0.041 0.000 1.509 35 V HN 0.583 nan 8.190 nan 0.000 0.511 36 I N -0.499 119.907 120.570 -0.273 0.000 3.045 36 I HA 0.262 4.432 4.170 0.000 0.000 0.288 36 I C 0.071 175.972 176.117 -0.359 0.000 1.238 36 I CA 0.175 61.298 61.300 -0.295 0.000 1.396 36 I CB 0.389 38.206 38.000 -0.305 0.000 1.355 36 I HN 0.275 nan 8.210 nan 0.000 0.601 37 K N 4.060 124.354 120.400 -0.176 0.000 2.422 37 K HA 0.695 5.015 4.320 0.000 0.000 0.251 37 K C -1.082 175.529 176.600 0.018 0.000 0.933 37 K CA -0.898 55.349 56.287 -0.066 0.000 0.798 37 K CB 2.437 34.926 32.500 -0.019 0.000 1.238 37 K HN 0.545 nan 8.250 nan 0.000 0.428 38 R N 0.056 120.620 120.500 0.107 0.000 2.855 38 R HA 0.523 4.863 4.340 0.000 0.000 0.266 38 R C -1.076 175.290 176.300 0.110 0.000 1.034 38 R CA -0.611 55.564 56.100 0.125 0.000 0.944 38 R CB 2.039 32.453 30.300 0.191 0.000 1.219 38 R HN 0.882 nan 8.270 nan 0.000 0.474 39 S N -0.504 115.248 115.700 0.087 0.000 2.651 39 S HA 0.781 5.251 4.470 0.000 0.000 0.279 39 S C -1.350 173.271 174.600 0.035 0.000 1.148 39 S CA -0.902 57.339 58.200 0.068 0.000 0.837 39 S CB 2.427 65.665 63.200 0.063 0.000 1.138 39 S HN 0.521 nan 8.310 nan 0.000 0.478 40 K N 0.073 120.477 120.400 0.006 0.000 2.562 40 K HA 0.420 4.740 4.320 0.000 0.000 0.267 40 K C -1.939 174.566 176.600 -0.157 0.000 0.938 40 K CA -0.643 55.574 56.287 -0.116 0.000 0.840 40 K CB 1.713 34.074 32.500 -0.231 0.000 1.390 40 K HN 0.712 nan 8.250 nan 0.000 0.428 41 K N 2.998 123.254 120.400 -0.240 0.000 2.240 41 K HA 0.294 4.614 4.320 0.000 0.000 0.271 41 K C -1.310 175.090 176.600 -0.333 0.000 1.018 41 K CA -0.645 55.529 56.287 -0.189 0.000 0.874 41 K CB 0.933 33.366 32.500 -0.112 0.000 1.098 41 K HN 0.353 nan 8.250 nan 0.000 0.458 42 Y N 1.611 121.821 120.300 -0.149 0.000 2.409 42 Y HA 0.301 4.851 4.550 0.000 0.000 0.339 42 Y C -0.135 175.714 175.900 -0.085 0.000 1.033 42 Y CA -1.204 56.800 58.100 -0.161 0.000 1.094 42 Y CB 1.000 39.243 38.460 -0.362 0.000 1.210 42 Y HN 0.285 nan 8.280 nan 0.000 0.456 43 L N 3.165 124.463 121.223 0.125 0.000 2.260 43 L HA 0.562 4.902 4.340 0.000 0.000 0.289 43 L C 0.172 177.130 176.870 0.147 0.000 1.057 43 L CA -0.278 54.625 54.840 0.105 0.000 0.811 43 L CB 0.319 42.432 42.059 0.090 0.000 1.184 43 L HN 0.767 nan 8.230 nan 0.000 0.429 44 A N 2.670 125.552 122.820 0.103 0.000 2.301 44 A HA 0.421 4.741 4.320 0.000 0.000 0.312 44 A C -0.640 177.018 177.584 0.124 0.000 1.182 44 A CA -0.509 51.597 52.037 0.115 0.000 0.826 44 A CB 0.051 19.068 19.000 0.028 0.000 1.134 44 A HN 0.758 nan 8.150 nan 0.000 0.501 45 H N 1.571 120.682 119.070 0.067 0.000 2.934 45 H HA 0.336 4.892 4.556 0.000 0.000 0.273 45 H C -0.979 174.393 175.328 0.074 0.000 1.121 45 H CA 0.211 56.297 56.048 0.063 0.000 1.451 45 H CB 0.454 30.249 29.762 0.054 0.000 1.469 45 H HN 0.529 nan 8.280 nan 0.000 0.476 46 D N 7.323 127.604 120.400 -0.198 0.000 2.485 46 D HA 0.136 4.776 4.640 0.000 0.000 0.229 46 D C -1.787 174.376 176.300 -0.229 0.000 1.101 46 D CA -2.539 51.422 54.000 -0.065 0.000 0.906 46 D CB 1.431 42.282 40.800 0.085 0.000 1.019 46 D HN 0.413 nan 8.370 nan 0.000 0.516 47 P HA -0.081 nan 4.420 nan 0.000 0.221 47 P C 0.476 177.751 177.300 -0.042 0.000 1.150 47 P CA 0.901 63.925 63.100 -0.126 0.000 0.800 47 P CB 0.592 32.362 31.700 0.117 0.000 0.787 48 E N -0.339 119.849 120.200 -0.021 0.000 2.415 48 E HA 0.025 4.375 4.350 0.000 0.000 0.197 48 E C 0.114 176.690 176.600 -0.041 0.000 1.007 48 E CA -0.216 56.167 56.400 -0.029 0.000 0.890 48 E CB -0.138 29.536 29.700 -0.043 0.000 0.891 48 E HN 0.196 nan 8.360 nan 0.000 0.496 49 E N 0.664 120.845 120.200 -0.033 0.000 2.389 49 E HA -0.260 4.090 4.350 0.000 0.000 0.243 49 E C 0.773 177.343 176.600 -0.050 0.000 1.154 49 E CA 0.814 57.201 56.400 -0.021 0.000 0.723 49 E CB -0.992 28.695 29.700 -0.022 0.000 1.261 49 E HN 0.460 nan 8.360 nan 0.000 0.390 50 K N -1.115 119.212 120.400 -0.121 0.000 2.314 50 K HA -0.026 4.294 4.320 0.000 0.000 0.198 50 K C 0.391 176.797 176.600 -0.323 0.000 1.045 50 K CA 0.604 56.732 56.287 -0.265 0.000 0.988 50 K CB 0.117 32.370 32.500 -0.412 0.000 0.783 50 K HN 0.115 nan 8.250 nan 0.000 0.484 51 Y N 3.899 124.190 120.300 -0.014 0.000 2.425 51 Y HA 0.146 4.696 4.550 0.000 0.000 0.347 51 Y C 0.463 176.356 175.900 -0.013 0.000 0.976 51 Y CA -1.052 57.041 58.100 -0.012 0.000 1.190 51 Y CB 0.770 39.224 38.460 -0.011 0.000 1.136 51 Y HN 0.006 nan 8.280 nan 0.000 0.517 52 K N 2.580 123.043 120.400 0.105 0.000 2.209 52 K HA 0.388 4.708 4.320 0.000 0.000 0.238 52 K C -0.455 176.182 176.600 0.062 0.000 1.028 52 K CA -0.874 55.450 56.287 0.062 0.000 0.935 52 K CB 0.952 33.469 32.500 0.028 0.000 1.162 52 K HN 0.557 nan 8.250 nan 0.000 0.485 53 L N 0.309 121.555 121.223 0.038 0.000 2.503 53 L HA 0.080 4.420 4.340 0.000 0.000 0.287 53 L C 1.489 178.376 176.870 0.027 0.000 1.252 53 L CA 2.599 57.455 54.840 0.027 0.000 0.835 53 L CB -0.233 41.840 42.059 0.023 0.000 1.099 53 L HN 1.051 nan 8.230 nan 0.000 0.516 54 G N 1.102 109.912 108.800 0.016 0.000 2.328 54 G HA2 -0.299 3.661 3.960 0.000 0.000 0.256 54 G HA3 -0.299 3.661 3.960 0.000 0.000 0.256 54 G C 0.246 175.158 174.900 0.021 0.000 1.014 54 G CA 0.322 45.432 45.100 0.016 0.000 0.620 54 G HN 0.677 nan 8.290 nan 0.000 0.530 55 D N 1.116 121.539 120.400 0.039 0.000 2.487 55 D HA 0.397 5.037 4.640 0.000 0.000 0.243 55 D C 0.866 177.179 176.300 0.021 0.000 1.154 55 D CA 0.196 54.230 54.000 0.058 0.000 0.876 55 D CB 1.338 42.219 40.800 0.136 0.000 1.161 55 D HN 0.304 nan 8.370 nan 0.000 0.478 56 V N 3.071 122.994 119.914 0.015 0.000 2.607 56 V HA 0.468 4.588 4.120 0.000 0.000 0.289 56 V C 0.524 176.603 176.094 -0.024 0.000 1.053 56 V CA -0.501 61.792 62.300 -0.012 0.000 0.996 56 V CB 1.311 33.130 31.823 -0.007 0.000 0.995 56 V HN 0.402 nan 8.190 nan 0.000 0.476 57 V N 1.001 120.874 119.914 -0.069 0.000 3.048 57 V HA 0.598 4.718 4.120 0.000 0.000 0.303 57 V C -0.701 175.323 176.094 -0.116 0.000 1.214 57 V CA -1.008 61.221 62.300 -0.119 0.000 0.984 57 V CB 1.832 33.494 31.823 -0.268 0.000 1.054 57 V HN 0.814 nan 8.190 nan 0.000 0.430 58 E N 2.712 122.853 120.200 -0.098 0.000 2.343 58 E HA 0.654 5.004 4.350 0.000 0.000 0.269 58 E C -1.010 175.530 176.600 -0.101 0.000 1.047 58 E CA -0.452 55.900 56.400 -0.081 0.000 0.874 58 E CB 1.895 31.570 29.700 -0.042 0.000 1.033 58 E HN 0.753 nan 8.360 nan 0.000 0.409 59 I N -0.348 120.179 120.570 -0.072 0.000 2.722 59 I HA 0.484 4.654 4.170 0.000 0.000 0.295 59 I C -0.903 175.283 176.117 0.114 0.000 1.161 59 I CA -0.752 60.541 61.300 -0.012 0.000 1.032 59 I CB 1.304 39.274 38.000 -0.050 0.000 1.244 59 I HN 0.447 nan 8.210 nan 0.000 0.421 60 I N 3.009 123.659 120.570 0.133 0.000 2.525 60 I HA 0.385 4.555 4.170 0.000 0.000 0.301 60 I C 0.344 176.360 176.117 -0.169 0.000 0.992 60 I CA -0.636 60.697 61.300 0.054 0.000 1.162 60 I CB 1.640 39.626 38.000 -0.023 0.000 1.332 60 I HN 0.883 nan 8.210 nan 0.000 0.458 61 E N 4.531 124.490 120.200 -0.402 0.000 2.452 61 E HA 0.128 4.478 4.350 0.000 0.000 0.261 61 E C -1.192 175.077 176.600 -0.552 0.000 0.987 61 E CA 0.417 56.247 56.400 -0.950 0.000 0.926 61 E CB 0.575 29.993 29.700 -0.471 0.000 0.934 61 E HN 0.605 nan 8.360 nan 0.000 0.452 62 S N 2.993 118.353 115.700 -0.565 0.000 2.615 62 S HA 0.270 4.740 4.470 0.000 0.000 0.269 62 S C -0.923 173.553 174.600 -0.206 0.000 1.161 62 S CA -0.959 57.069 58.200 -0.287 0.000 0.817 62 S CB 1.306 64.382 63.200 -0.208 0.000 1.131 62 S HN 0.647 nan 8.310 nan 0.000 0.467 63 R N 1.235 121.652 120.500 -0.139 0.000 2.638 63 R HA 0.070 4.410 4.340 0.000 0.000 0.268 63 R C -2.645 173.601 176.300 -0.090 0.000 1.006 63 R CA -0.596 55.443 56.100 -0.102 0.000 1.088 63 R CB -0.343 29.904 30.300 -0.088 0.000 0.950 63 R HN 0.214 nan 8.270 nan 0.000 0.419 64 P HA -0.058 nan 4.420 nan 0.000 0.264 64 P C 0.174 177.451 177.300 -0.039 0.000 1.193 64 P CA 0.049 63.129 63.100 -0.033 0.000 0.763 64 P CB 0.419 32.108 31.700 -0.019 0.000 0.810 65 I N 0.710 121.268 120.570 -0.021 0.000 3.039 65 I HA 0.062 4.232 4.170 0.000 0.000 0.270 65 I C 1.255 177.385 176.117 0.021 0.000 1.150 65 I CA 1.050 62.336 61.300 -0.024 0.000 1.448 65 I CB -1.044 36.948 38.000 -0.014 0.000 1.197 65 I HN 0.403 nan 8.210 nan 0.000 0.450 66 S N -0.280 115.446 115.700 0.042 0.000 2.790 66 S HA 0.342 4.812 4.470 0.000 0.000 0.292 66 S C 0.678 175.305 174.600 0.045 0.000 1.197 66 S CA -0.583 57.644 58.200 0.046 0.000 0.851 66 S CB 2.302 65.539 63.200 0.062 0.000 1.217 66 S HN 0.023 nan 8.310 nan 0.000 0.526 67 K N 0.281 120.705 120.400 0.041 0.000 2.063 67 K HA -0.004 4.316 4.320 0.000 0.000 0.208 67 K C 1.826 178.454 176.600 0.048 0.000 1.048 67 K CA 1.453 57.762 56.287 0.037 0.000 0.928 67 K CB -0.143 32.375 32.500 0.030 0.000 0.713 67 K HN 0.562 nan 8.250 nan 0.000 0.442 68 R N -0.358 120.177 120.500 0.059 0.000 2.344 68 R HA 0.123 4.463 4.340 0.000 0.000 0.209 68 R C -0.071 176.298 176.300 0.115 0.000 0.886 68 R CA -0.061 56.083 56.100 0.072 0.000 1.040 68 R CB 0.561 30.892 30.300 0.052 0.000 1.114 68 R HN -0.057 nan 8.270 nan 0.000 0.547 69 K N 1.843 122.311 120.400 0.113 0.000 2.262 69 K HA 0.160 4.480 4.320 0.000 0.000 0.288 69 K C 0.057 176.742 176.600 0.141 0.000 1.090 69 K CA 0.142 56.519 56.287 0.149 0.000 0.918 69 K CB 0.757 33.342 32.500 0.142 0.000 1.139 69 K HN -0.214 nan 8.250 nan 0.000 0.462 70 R N 2.250 122.884 120.500 0.224 0.000 2.698 70 R HA 0.280 4.620 4.340 0.000 0.000 0.422 70 R C -1.330 174.987 176.300 0.029 0.000 1.073 70 R CA -0.196 55.974 56.100 0.116 0.000 1.054 70 R CB 0.314 30.673 30.300 0.097 0.000 1.373 70 R HN 0.371 nan 8.270 nan 0.000 0.593 71 F N -0.651 119.324 119.950 0.041 0.000 2.615 71 F HA 0.490 5.017 4.527 0.000 0.000 0.312 71 F C 0.096 175.908 175.800 0.020 0.000 1.119 71 F CA -0.853 57.150 58.000 0.005 0.000 0.979 71 F CB 1.826 40.811 39.000 -0.025 0.000 1.266 71 F HN -0.246 nan 8.300 nan 0.000 0.444 72 R N 1.378 121.958 120.500 0.132 0.000 2.643 72 R HA 0.760 5.100 4.340 0.000 0.000 0.272 72 R C -1.235 175.110 176.300 0.075 0.000 0.995 72 R CA -1.186 54.985 56.100 0.118 0.000 1.032 72 R CB 1.897 32.237 30.300 0.068 0.000 1.126 72 R HN 0.338 nan 8.270 nan 0.000 0.505 73 V N 3.419 123.353 119.914 0.033 0.000 2.488 73 V HA -0.002 4.118 4.120 0.000 0.000 0.277 73 V C 1.137 177.188 176.094 -0.072 0.000 1.046 73 V CA -0.124 62.100 62.300 -0.127 0.000 0.986 73 V CB 1.090 32.707 31.823 -0.342 0.000 0.989 73 V HN 0.650 nan 8.190 nan 0.000 0.475 74 L N 4.662 125.826 121.223 -0.099 0.000 2.189 74 L HA 0.334 4.674 4.340 0.000 0.000 0.199 74 L C 0.954 177.843 176.870 0.031 0.000 1.074 74 L CA 1.527 56.357 54.840 -0.017 0.000 0.783 74 L CB 0.050 42.098 42.059 -0.019 0.000 0.955 74 L HN 0.995 nan 8.230 nan 0.000 0.460 75 R N -1.781 118.717 120.500 -0.004 0.000 2.765 75 R HA 0.275 4.615 4.340 0.000 0.000 0.277 75 R C -1.555 174.814 176.300 0.116 0.000 1.028 75 R CA -0.837 55.335 56.100 0.119 0.000 0.860 75 R CB 0.872 31.219 30.300 0.078 0.000 1.270 75 R HN -0.073 nan 8.270 nan 0.000 0.484 76 L N 1.147 122.520 121.223 0.251 0.000 2.464 76 L HA 0.305 4.645 4.340 0.000 0.000 0.264 76 L C -0.018 176.905 176.870 0.088 0.000 1.199 76 L CA 0.328 55.294 54.840 0.210 0.000 0.818 76 L CB 1.630 43.811 42.059 0.203 0.000 1.102 76 L HN 0.663 nan 8.230 nan 0.000 0.473 77 V N 0.849 120.800 119.914 0.061 0.000 3.229 77 V HA 0.284 4.404 4.120 0.000 0.000 0.239 77 V C -0.596 175.516 176.094 0.030 0.000 1.390 77 V CA 0.608 62.927 62.300 0.032 0.000 1.231 77 V CB 0.319 32.148 31.823 0.011 0.000 1.025 77 V HN 0.944 nan 8.190 nan 0.000 0.461 78 E N -1.795 118.426 120.200 0.036 0.000 2.389 78 E HA 0.350 4.700 4.350 0.000 0.000 0.281 78 E C -0.224 176.397 176.600 0.035 0.000 1.111 78 E CA 0.144 56.562 56.400 0.030 0.000 0.869 78 E CB 1.282 30.993 29.700 0.019 0.000 1.259 78 E HN -0.211 nan 8.360 nan 0.000 0.434 79 S N 0.917 116.634 115.700 0.029 0.000 2.338 79 S HA 0.266 4.736 4.470 0.000 0.000 0.197 79 S C 0.980 175.594 174.600 0.023 0.000 0.990 79 S CA 0.589 58.807 58.200 0.030 0.000 0.920 79 S CB -0.484 62.730 63.200 0.023 0.000 0.903 79 S HN 0.668 nan 8.310 nan 0.000 0.542 80 G N 1.670 110.480 108.800 0.017 0.000 2.307 80 G HA2 0.309 4.269 3.960 0.000 0.000 0.271 80 G HA3 0.309 4.269 3.960 0.000 0.000 0.271 80 G C -0.019 174.889 174.900 0.013 0.000 1.191 80 G CA -0.053 45.055 45.100 0.014 0.000 1.024 80 G HN 0.420 nan 8.290 nan 0.000 0.441 81 R N 3.001 123.509 120.500 0.014 0.000 2.430 81 R HA 0.032 4.372 4.340 0.000 0.000 0.325 81 R C 1.016 177.324 176.300 0.014 0.000 1.048 81 R CA -0.560 55.547 56.100 0.012 0.000 1.183 81 R CB 0.066 30.372 30.300 0.011 0.000 1.406 81 R HN 0.494 nan 8.270 nan 0.000 0.694 82 M N 1.003 120.612 119.600 0.015 0.000 2.213 82 M HA -0.141 4.339 4.480 0.000 0.000 0.263 82 M C 1.625 177.937 176.300 0.020 0.000 1.062 82 M CA 1.726 57.037 55.300 0.018 0.000 1.105 82 M CB -0.752 31.858 32.600 0.016 0.000 1.385 82 M HN 0.189 nan 8.290 nan 0.000 0.417 83 D N 0.622 121.031 120.400 0.015 0.000 2.191 83 D HA -0.231 4.409 4.640 0.000 0.000 0.195 83 D C 1.975 178.287 176.300 0.020 0.000 1.003 83 D CA 1.551 55.560 54.000 0.015 0.000 0.867 83 D CB -1.035 39.772 40.800 0.011 0.000 0.926 83 D HN 0.404 nan 8.370 nan 0.000 0.450 84 L N 0.114 121.350 121.223 0.022 0.000 2.068 84 L HA -0.059 4.281 4.340 0.000 0.000 0.204 84 L C 2.939 179.840 176.870 0.052 0.000 1.076 84 L CA 0.473 55.331 54.840 0.029 0.000 0.753 84 L CB -0.625 41.443 42.059 0.015 0.000 0.910 84 L HN -0.089 nan 8.230 nan 0.000 0.439 85 V N 0.220 120.162 119.914 0.046 0.000 2.453 85 V HA -0.256 3.864 4.120 0.000 0.000 0.252 85 V C 2.678 178.835 176.094 0.106 0.000 1.068 85 V CA 1.643 63.989 62.300 0.077 0.000 1.070 85 V CB -0.501 31.353 31.823 0.051 0.000 0.664 85 V HN 0.445 nan 8.190 nan 0.000 0.461 86 E N 0.042 120.277 120.200 0.059 0.000 2.017 86 E HA -0.178 4.172 4.350 0.000 0.000 0.193 86 E C 2.234 178.851 176.600 0.028 0.000 0.997 86 E CA 0.965 57.386 56.400 0.035 0.000 0.804 86 E CB -0.439 29.270 29.700 0.015 0.000 0.757 86 E HN 0.523 nan 8.360 nan 0.000 0.448 87 K N 0.602 121.023 120.400 0.035 0.000 2.013 87 K HA -0.248 4.072 4.320 0.000 0.000 0.225 87 K C 2.273 178.889 176.600 0.026 0.000 1.056 87 K CA 1.969 58.272 56.287 0.026 0.000 0.971 87 K CB -1.118 31.409 32.500 0.045 0.000 0.731 87 K HN 0.276 nan 8.250 nan 0.000 0.450 88 Y N 1.462 121.736 120.300 -0.043 0.000 2.333 88 Y HA -0.140 4.410 4.550 0.000 0.000 0.290 88 Y C 2.062 177.916 175.900 -0.076 0.000 1.144 88 Y CA 1.166 59.234 58.100 -0.054 0.000 1.228 88 Y CB -0.190 38.252 38.460 -0.030 0.000 0.985 88 Y HN 0.017 nan 8.280 nan 0.000 0.542 89 L N -0.494 120.672 121.223 -0.095 0.000 2.179 89 L HA -0.148 4.192 4.340 0.000 0.000 0.208 89 L C 2.104 178.842 176.870 -0.220 0.000 1.096 89 L CA 0.229 54.957 54.840 -0.187 0.000 0.779 89 L CB -0.310 41.742 42.059 -0.011 0.000 0.922 89 L HN 0.260 nan 8.230 nan 0.000 0.443 90 I N -0.266 120.207 120.570 -0.161 0.000 2.315 90 I HA -0.255 3.915 4.170 0.000 0.000 0.248 90 I C 2.586 178.550 176.117 -0.255 0.000 1.117 90 I CA 1.210 62.415 61.300 -0.158 0.000 1.404 90 I CB -1.239 36.701 38.000 -0.099 0.000 1.071 90 I HN 0.345 nan 8.210 nan 0.000 0.419 91 R N 1.251 121.560 120.500 -0.319 0.000 2.096 91 R HA -0.194 4.146 4.340 0.000 0.000 0.240 91 R C 2.480 178.281 176.300 -0.831 0.000 1.139 91 R CA 1.620 57.431 56.100 -0.482 0.000 0.952 91 R CB -0.047 30.009 30.300 -0.407 0.000 0.854 91 R HN 0.238 nan 8.270 nan 0.000 0.436 92 R N 0.328 120.399 120.500 -0.715 0.000 2.096 92 R HA -0.098 4.242 4.340 0.000 0.000 0.235 92 R C 2.282 178.359 176.300 -0.371 0.000 1.127 92 R CA 1.018 56.753 56.100 -0.608 0.000 0.968 92 R CB -0.597 29.461 30.300 -0.403 0.000 0.861 92 R HN 0.450 nan 8.270 nan 0.000 0.440 93 Q N 1.152 120.784 119.800 -0.279 0.000 1.956 93 Q HA -0.143 4.197 4.340 0.000 0.000 0.208 93 Q C 1.637 177.569 176.000 -0.113 0.000 0.998 93 Q CA 1.553 57.266 55.803 -0.149 0.000 0.855 93 Q CB -0.477 28.188 28.738 -0.122 0.000 0.928 93 Q HN 0.319 nan 8.270 nan 0.000 0.418 94 N N 0.133 118.744 118.700 -0.149 0.000 2.503 94 N HA -0.164 4.576 4.740 0.000 0.000 0.189 94 N C 1.564 177.114 175.510 0.068 0.000 1.048 94 N CA 0.844 53.858 53.050 -0.059 0.000 0.905 94 N CB -0.477 37.966 38.487 -0.073 0.000 0.951 94 N HN 0.462 nan 8.380 nan 0.000 0.446 95 Y N 0.809 121.080 120.300 -0.048 0.000 2.224 95 Y HA -0.178 4.372 4.550 0.000 0.000 0.289 95 Y C 2.641 178.523 175.900 -0.031 0.000 1.146 95 Y CA 0.395 58.471 58.100 -0.040 0.000 1.182 95 Y CB 0.025 38.456 38.460 -0.049 0.000 0.983 95 Y HN 0.138 nan 8.280 nan 0.000 0.524 96 Q N 0.993 120.872 119.800 0.132 0.000 2.077 96 Q HA -0.200 4.140 4.340 0.000 0.000 0.206 96 Q C 1.312 177.342 176.000 0.049 0.000 0.989 96 Q CA 1.945 57.787 55.803 0.065 0.000 0.853 96 Q CB -0.295 28.462 28.738 0.032 0.000 0.907 96 Q HN 0.395 nan 8.270 nan 0.000 0.418 97 S N -0.347 115.383 115.700 0.050 0.000 3.324 97 S HA 0.306 4.776 4.470 0.000 0.000 0.229 97 S C 1.029 175.655 174.600 0.043 0.000 1.417 97 S CA -0.332 57.889 58.200 0.035 0.000 1.211 97 S CB 0.015 63.228 63.200 0.022 0.000 1.157 97 S HN 0.343 nan 8.310 nan 0.000 0.491 98 L N -0.057 121.191 121.223 0.042 0.000 2.658 98 L HA 0.171 4.511 4.340 0.000 0.000 0.222 98 L C 1.141 178.013 176.870 0.003 0.000 1.033 98 L CA 0.119 54.975 54.840 0.027 0.000 0.949 98 L CB -0.604 41.476 42.059 0.035 0.000 1.698 98 L HN 0.471 nan 8.230 nan 0.000 0.498 99 S N 1.974 117.673 115.700 -0.001 0.000 2.592 99 S HA 0.232 4.702 4.470 0.000 0.000 0.256 99 S C -0.178 174.419 174.600 -0.005 0.000 1.369 99 S CA -0.319 57.875 58.200 -0.011 0.000 0.984 99 S CB 0.559 63.753 63.200 -0.010 0.000 0.919 99 S HN 0.269 nan 8.310 nan 0.000 0.576 100 K N 0.000 120.395 120.400 -0.008 0.000 2.780 100 K HA 0.000 4.320 4.320 0.000 0.000 0.191 100 K CA 0.000 56.284 56.287 -0.005 0.000 0.838 100 K CB 0.000 32.496 32.500 -0.006 0.000 1.064 100 K HN 0.000 nan 8.250 nan 0.000 0.543