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 2xqd_1_Q DATA FIRST_RESID 2 DATA SEQUENCE PKKVLTGVVV SDKMQKTVTV LVERQFPHPL YGKVIKRSKK YLAHDPEEKY DATA SEQUENCE KLGDVVEIIE SRPISKRKRF RVLRLVESGR MDLVEKYLIR RQNYESLSK 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 0.000 177.273 177.300 -0.045 0.000 1.155 2 P CA 0.000 63.081 63.100 -0.031 0.000 0.800 2 P CB 0.000 31.685 31.700 -0.024 0.000 0.726 3 K N 0.522 120.888 120.400 -0.057 0.000 2.358 3 K HA 0.433 4.753 4.320 -0.000 0.000 0.260 3 K C -0.303 176.249 176.600 -0.081 0.000 0.956 3 K CA -0.849 55.384 56.287 -0.090 0.000 0.834 3 K CB 2.293 34.725 32.500 -0.114 0.000 1.102 3 K HN 0.254 nan 8.250 nan 0.000 0.431 4 K N 1.915 122.270 120.400 -0.076 0.000 2.530 4 K HA 0.004 4.324 4.320 -0.000 0.000 0.280 4 K C -0.883 175.710 176.600 -0.011 0.000 1.004 4 K CA 0.316 56.590 56.287 -0.021 0.000 1.071 4 K CB 0.369 32.893 32.500 0.041 0.000 0.876 4 K HN 0.270 nan 8.250 nan 0.000 0.487 5 V N 6.747 126.661 119.914 0.001 0.000 2.444 5 V HA 0.430 4.550 4.120 -0.000 0.000 0.294 5 V C -0.529 175.558 176.094 -0.013 0.000 1.022 5 V CA -0.857 61.444 62.300 0.002 0.000 0.850 5 V CB 1.095 32.911 31.823 -0.011 0.000 0.992 5 V HN 0.573 nan 8.190 nan 0.000 0.426 6 L N 3.280 124.482 121.223 -0.036 0.000 2.365 6 L HA 0.640 4.980 4.340 -0.000 0.000 0.273 6 L C 0.078 176.898 176.870 -0.083 0.000 1.000 6 L CA -0.511 54.272 54.840 -0.095 0.000 0.819 6 L CB 2.305 44.213 42.059 -0.251 0.000 1.284 6 L HN 0.476 nan 8.230 nan 0.000 0.418 7 T N 1.633 116.154 114.554 -0.056 0.000 2.743 7 T HA 0.591 4.941 4.350 -0.000 0.000 0.293 7 T C 0.369 175.043 174.700 -0.043 0.000 0.945 7 T CA -0.299 61.776 62.100 -0.042 0.000 1.030 7 T CB 1.454 70.310 68.868 -0.020 0.000 0.912 7 T HN 0.841 nan 8.240 nan 0.000 0.483 8 G N 1.107 109.876 108.800 -0.051 0.000 3.135 8 G HA2 0.749 4.709 3.960 -0.000 0.000 0.278 8 G HA3 0.749 4.709 3.960 -0.000 0.000 0.278 8 G C -1.110 173.765 174.900 -0.041 0.000 1.302 8 G CA -0.741 44.334 45.100 -0.041 0.000 0.880 8 G HN 0.918 nan 8.290 nan 0.000 0.574 9 V N -1.933 117.951 119.914 -0.049 0.000 2.610 9 V HA 0.572 4.692 4.120 -0.000 0.000 0.298 9 V C -0.186 175.859 176.094 -0.081 0.000 1.067 9 V CA -1.029 61.241 62.300 -0.051 0.000 0.894 9 V CB 0.923 32.724 31.823 -0.037 0.000 1.015 9 V HN 0.651 nan 8.190 nan 0.000 0.432 10 V N 5.185 125.059 119.914 -0.067 0.000 2.617 10 V HA 0.118 4.238 4.120 -0.000 0.000 0.304 10 V C 1.477 177.509 176.094 -0.105 0.000 1.040 10 V CA 1.066 63.321 62.300 -0.076 0.000 1.149 10 V CB 1.132 32.938 31.823 -0.029 0.000 0.914 10 V HN 1.266 nan 8.190 nan 0.000 0.487 11 V N 1.283 121.092 119.914 -0.176 0.000 3.612 11 V HA 0.440 4.560 4.120 -0.000 0.000 0.268 11 V C 0.548 176.560 176.094 -0.137 0.000 1.365 11 V CA 0.722 62.878 62.300 -0.240 0.000 1.044 11 V CB 0.814 32.233 31.823 -0.673 0.000 0.820 11 V HN 0.722 nan 8.190 nan 0.000 0.444 12 S N 1.319 116.959 115.700 -0.100 0.000 2.546 12 S HA 0.636 5.106 4.470 -0.000 0.000 0.274 12 S C -0.796 173.794 174.600 -0.016 0.000 1.121 12 S CA 0.276 58.456 58.200 -0.033 0.000 0.887 12 S CB 2.109 65.299 63.200 -0.017 0.000 1.094 12 S HN 0.710 nan 8.310 nan 0.000 0.474 13 D N 2.028 122.430 120.400 0.004 0.000 2.583 13 D HA 0.063 4.703 4.640 -0.000 0.000 0.282 13 D C -0.215 176.094 176.300 0.015 0.000 1.485 13 D CA -0.251 53.756 54.000 0.011 0.000 0.834 13 D CB -0.419 40.392 40.800 0.019 0.000 1.258 13 D HN 0.548 nan 8.370 nan 0.000 0.470 14 K N 0.726 121.136 120.400 0.017 0.000 2.743 14 K HA 0.226 4.546 4.320 -0.000 0.000 0.219 14 K C 0.532 177.143 176.600 0.018 0.000 1.003 14 K CA 0.377 56.675 56.287 0.019 0.000 1.156 14 K CB -0.084 32.430 32.500 0.023 0.000 0.932 14 K HN 0.260 nan 8.250 nan 0.000 0.490 15 M N -0.160 119.450 119.600 0.017 0.000 2.755 15 M HA 0.214 4.694 4.480 -0.000 0.000 0.298 15 M C -0.764 175.546 176.300 0.017 0.000 1.251 15 M CA -0.895 54.416 55.300 0.019 0.000 0.817 15 M CB 2.209 34.822 32.600 0.023 0.000 1.760 15 M HN -0.085 nan 8.290 nan 0.000 0.473 16 Q N 0.759 120.571 119.800 0.020 0.000 2.322 16 Q HA 0.287 4.627 4.340 -0.000 0.000 0.256 16 Q C -0.605 175.402 176.000 0.012 0.000 0.960 16 Q CA -0.080 55.733 55.803 0.016 0.000 0.934 16 Q CB 0.863 29.614 28.738 0.021 0.000 1.200 16 Q HN 0.517 nan 8.270 nan 0.000 0.435 17 K N -0.395 119.997 120.400 -0.012 0.000 3.529 17 K HA -0.183 4.137 4.320 -0.000 0.000 0.313 17 K C -0.515 176.034 176.600 -0.086 0.000 1.316 17 K CA 1.221 57.467 56.287 -0.069 0.000 0.988 17 K CB -1.276 31.176 32.500 -0.079 0.000 1.252 17 K HN 0.565 nan 8.250 nan 0.000 0.438 18 T N 0.392 114.938 114.554 -0.013 0.000 2.925 18 T HA 0.628 4.978 4.350 -0.000 0.000 0.285 18 T C -0.357 174.349 174.700 0.010 0.000 1.021 18 T CA -0.335 61.773 62.100 0.013 0.000 1.042 18 T CB 2.219 71.112 68.868 0.041 0.000 1.037 18 T HN 0.206 nan 8.240 nan 0.000 0.481 19 V N -0.551 119.368 119.914 0.009 0.000 2.733 19 V HA 0.693 4.813 4.120 -0.000 0.000 0.306 19 V C -0.499 175.585 176.094 -0.017 0.000 1.084 19 V CA -0.821 61.476 62.300 -0.004 0.000 0.905 19 V CB 1.730 33.546 31.823 -0.012 0.000 1.010 19 V HN 0.813 nan 8.190 nan 0.000 0.424 20 T N 4.337 118.870 114.554 -0.035 0.000 2.743 20 T HA 0.588 4.938 4.350 -0.000 0.000 0.293 20 T C -0.150 174.501 174.700 -0.083 0.000 0.945 20 T CA -0.215 61.852 62.100 -0.054 0.000 1.030 20 T CB 1.168 69.992 68.868 -0.073 0.000 0.912 20 T HN 0.756 nan 8.240 nan 0.000 0.483 21 V N 5.119 124.999 119.914 -0.056 0.000 2.357 21 V HA 0.316 4.436 4.120 -0.000 0.000 0.284 21 V C -0.009 176.068 176.094 -0.029 0.000 1.018 21 V CA -0.896 61.368 62.300 -0.060 0.000 0.841 21 V CB 1.351 33.139 31.823 -0.058 0.000 0.991 21 V HN 0.698 nan 8.190 nan 0.000 0.437 22 L N 7.166 128.344 121.223 -0.076 0.000 2.385 22 L HA 0.370 4.710 4.340 -0.000 0.000 0.281 22 L C -0.197 176.686 176.870 0.022 0.000 1.106 22 L CA 0.627 55.445 54.840 -0.037 0.000 0.856 22 L CB 0.889 42.886 42.059 -0.103 0.000 1.186 22 L HN 0.481 nan 8.230 nan 0.000 0.453 23 V N 5.792 125.760 119.914 0.091 0.000 2.334 23 V HA 0.396 4.516 4.120 -0.000 0.000 0.281 23 V C 0.269 176.425 176.094 0.103 0.000 1.016 23 V CA -0.745 61.604 62.300 0.081 0.000 0.832 23 V CB 0.951 32.815 31.823 0.069 0.000 0.999 23 V HN 0.731 nan 8.190 nan 0.000 0.439 24 E N 4.291 124.534 120.200 0.072 0.000 2.561 24 E HA 0.855 5.205 4.350 -0.000 0.000 0.254 24 E C -0.511 176.139 176.600 0.083 0.000 1.213 24 E CA -0.990 55.458 56.400 0.080 0.000 0.995 24 E CB 1.513 31.248 29.700 0.058 0.000 1.233 24 E HN 0.746 nan 8.360 nan 0.000 0.556 25 R N -0.261 120.296 120.500 0.094 0.000 3.971 25 R HA 0.139 4.479 4.340 -0.000 0.000 0.243 25 R C -0.905 175.472 176.300 0.127 0.000 1.054 25 R CA -0.509 55.660 56.100 0.115 0.000 1.243 25 R CB 0.106 30.497 30.300 0.151 0.000 1.244 25 R HN 0.331 nan 8.270 nan 0.000 0.547 26 Q N 1.914 121.762 119.800 0.080 0.000 2.492 26 Q HA 0.605 4.945 4.340 -0.000 0.000 0.184 26 Q C -0.410 175.676 176.000 0.144 0.000 1.126 26 Q CA 0.118 55.921 55.803 -0.000 0.000 1.196 26 Q CB 0.264 29.006 28.738 0.007 0.000 1.240 26 Q HN 0.706 nan 8.270 nan 0.000 0.651 27 F N -5.207 114.763 119.950 0.034 0.000 2.592 27 F HA 0.147 4.674 4.527 -0.000 0.000 0.316 27 F C -3.353 172.472 175.800 0.042 0.000 1.058 27 F CA -1.802 56.215 58.000 0.029 0.000 0.839 27 F CB -0.819 38.193 39.000 0.020 0.000 2.090 27 F HN 0.217 nan 8.300 nan 0.000 0.474 28 P HA 0.148 nan 4.420 nan 0.000 0.271 28 P C -0.595 176.924 177.300 0.365 0.000 1.218 28 P CA 0.123 63.363 63.100 0.232 0.000 0.780 28 P CB 0.363 32.161 31.700 0.164 0.000 0.901 29 H N 5.650 124.827 119.070 0.179 0.000 2.764 29 H HA 0.050 4.606 4.556 -0.000 0.000 0.341 29 H C -1.178 174.230 175.328 0.133 0.000 1.072 29 H CA -1.399 54.777 56.048 0.214 0.000 1.444 29 H CB 0.769 30.629 29.762 0.164 0.000 1.458 29 H HN 0.315 nan 8.280 nan 0.000 0.572 30 P HA -0.182 nan 4.420 nan 0.000 0.220 30 P C 1.056 178.311 177.300 -0.075 0.000 1.144 30 P CA 0.885 63.883 63.100 -0.169 0.000 0.800 30 P CB 0.561 32.107 31.700 -0.256 0.000 0.772 31 L N -3.411 117.855 121.223 0.071 0.000 2.758 31 L HA 0.265 4.605 4.340 -0.000 0.000 0.234 31 L C 1.928 178.603 176.870 -0.326 0.000 1.049 31 L CA 0.719 55.437 54.840 -0.204 0.000 0.908 31 L CB -0.542 41.215 42.059 -0.504 0.000 1.362 31 L HN -0.274 nan 8.230 nan 0.000 0.499 32 Y N -0.438 120.041 120.300 0.299 0.000 2.466 32 Y HA 0.409 4.959 4.550 -0.000 0.000 0.272 32 Y C 1.964 177.906 175.900 0.071 0.000 1.169 32 Y CA 0.490 58.616 58.100 0.044 0.000 1.285 32 Y CB 0.237 38.585 38.460 -0.188 0.000 1.078 32 Y HN 0.265 nan 8.280 nan 0.000 0.523 33 G N 0.603 109.531 108.800 0.214 0.000 2.480 33 G HA2 -0.420 3.540 3.960 -0.000 0.000 0.246 33 G HA3 -0.420 3.540 3.960 -0.000 0.000 0.246 33 G C 0.704 175.690 174.900 0.143 0.000 1.073 33 G CA 0.546 45.739 45.100 0.155 0.000 0.643 33 G HN 0.351 nan 8.290 nan 0.000 0.525 34 K N 0.843 121.323 120.400 0.134 0.000 2.580 34 K HA 0.193 4.513 4.320 -0.000 0.000 0.278 34 K C 0.409 177.042 176.600 0.056 0.000 0.960 34 K CA 0.472 56.802 56.287 0.071 0.000 0.988 34 K CB 0.207 32.726 32.500 0.033 0.000 0.887 34 K HN 0.203 nan 8.250 nan 0.000 0.509 35 V N 7.061 126.976 119.914 0.002 0.000 2.313 35 V HA 0.109 4.229 4.120 -0.000 0.000 0.252 35 V C 0.410 176.422 176.094 -0.136 0.000 1.112 35 V CA -0.343 61.926 62.300 -0.051 0.000 0.984 35 V CB -0.771 31.032 31.823 -0.032 0.000 1.157 35 V HN 0.498 nan 8.190 nan 0.000 0.493 36 I N 2.052 122.462 120.570 -0.267 0.000 2.519 36 I HA 0.518 4.688 4.170 -0.000 0.000 0.287 36 I C 0.066 175.890 176.117 -0.488 0.000 1.047 36 I CA -0.525 60.567 61.300 -0.346 0.000 1.381 36 I CB 0.637 38.437 38.000 -0.334 0.000 1.417 36 I HN 0.348 nan 8.210 nan 0.000 0.540 37 K N 5.229 125.473 120.400 -0.260 0.000 2.221 37 K HA 0.676 4.996 4.320 -0.000 0.000 0.258 37 K C -0.783 175.763 176.600 -0.090 0.000 0.944 37 K CA -0.818 55.370 56.287 -0.164 0.000 0.823 37 K CB 2.465 34.922 32.500 -0.072 0.000 1.113 37 K HN 0.563 nan 8.250 nan 0.000 0.431 38 R N 0.779 121.279 120.500 -0.001 0.000 2.698 38 R HA 0.334 4.674 4.340 -0.000 0.000 0.275 38 R C -1.189 175.180 176.300 0.115 0.000 1.001 38 R CA -0.329 55.823 56.100 0.086 0.000 0.896 38 R CB 1.804 32.221 30.300 0.194 0.000 1.218 38 R HN 0.864 nan 8.270 nan 0.000 0.462 39 S N 1.742 117.506 115.700 0.106 0.000 2.709 39 S HA 0.730 5.200 4.470 -0.000 0.000 0.302 39 S C -1.140 173.518 174.600 0.097 0.000 1.127 39 S CA -0.834 57.432 58.200 0.110 0.000 0.905 39 S CB 2.098 65.360 63.200 0.103 0.000 1.151 39 S HN 0.594 nan 8.310 nan 0.000 0.510 40 K N -0.017 120.440 120.400 0.094 0.000 2.562 40 K HA 0.377 4.697 4.320 -0.000 0.000 0.267 40 K C -1.970 174.615 176.600 -0.025 0.000 0.938 40 K CA -0.571 55.714 56.287 -0.005 0.000 0.840 40 K CB 1.647 34.111 32.500 -0.060 0.000 1.390 40 K HN 0.725 nan 8.250 nan 0.000 0.428 41 K N 2.832 123.152 120.400 -0.135 0.000 2.213 41 K HA 0.295 4.615 4.320 -0.000 0.000 0.270 41 K C -1.349 175.077 176.600 -0.289 0.000 1.002 41 K CA -0.621 55.601 56.287 -0.107 0.000 0.868 41 K CB 0.910 33.376 32.500 -0.058 0.000 1.093 41 K HN 0.327 nan 8.250 nan 0.000 0.454 42 Y N 2.130 122.324 120.300 -0.175 0.000 2.352 42 Y HA 0.251 4.801 4.550 -0.000 0.000 0.339 42 Y C 0.134 175.932 175.900 -0.169 0.000 0.992 42 Y CA -0.875 57.069 58.100 -0.261 0.000 1.100 42 Y CB 1.116 39.277 38.460 -0.498 0.000 1.192 42 Y HN 0.294 nan 8.280 nan 0.000 0.458 43 L N 4.539 125.761 121.223 -0.001 0.000 2.334 43 L HA 0.445 4.785 4.340 -0.000 0.000 0.286 43 L C 0.437 177.365 176.870 0.097 0.000 1.108 43 L CA -0.474 54.386 54.840 0.035 0.000 0.875 43 L CB -0.201 41.878 42.059 0.034 0.000 1.246 43 L HN 0.724 nan 8.230 nan 0.000 0.439 44 A N 2.361 125.230 122.820 0.082 0.000 2.304 44 A HA 0.329 4.649 4.320 -0.000 0.000 0.271 44 A C -0.495 177.175 177.584 0.142 0.000 1.091 44 A CA -0.370 51.746 52.037 0.132 0.000 0.812 44 A CB 0.391 19.424 19.000 0.054 0.000 1.056 44 A HN 0.694 nan 8.150 nan 0.000 0.489 45 H N -0.127 118.984 119.070 0.069 0.000 2.511 45 H HA 0.499 5.055 4.556 0.000 0.000 0.346 45 H C -1.235 174.127 175.328 0.058 0.000 1.128 45 H CA 0.251 56.335 56.048 0.059 0.000 1.342 45 H CB 1.043 30.842 29.762 0.061 0.000 1.470 45 H HN 0.537 nan 8.280 nan 0.000 0.546 46 D N 5.745 125.821 120.400 -0.540 0.000 2.381 46 D HA 0.138 4.778 4.640 -0.000 0.000 0.245 46 D C -2.180 173.903 176.300 -0.361 0.000 1.297 46 D CA -1.755 52.089 54.000 -0.259 0.000 0.931 46 D CB 1.281 42.071 40.800 -0.017 0.000 1.334 46 D HN 0.355 nan 8.370 nan 0.000 0.535 47 P HA -0.107 nan 4.420 nan 0.000 0.214 47 P C 0.874 178.144 177.300 -0.051 0.000 1.162 47 P CA 0.991 64.012 63.100 -0.132 0.000 0.874 47 P CB 0.574 32.292 31.700 0.030 0.000 0.784 48 E N -0.453 119.733 120.200 -0.024 0.000 2.409 48 E HA -0.113 4.237 4.350 -0.000 0.000 0.198 48 E C 0.394 176.971 176.600 -0.038 0.000 1.024 48 E CA 0.074 56.458 56.400 -0.027 0.000 0.861 48 E CB -0.429 29.249 29.700 -0.036 0.000 0.788 48 E HN 0.143 nan 8.360 nan 0.000 0.521 49 E N 0.576 120.759 120.200 -0.027 0.000 2.403 49 E HA -0.247 4.103 4.350 -0.000 0.000 0.241 49 E C 0.371 176.948 176.600 -0.039 0.000 1.201 49 E CA 1.134 57.526 56.400 -0.013 0.000 0.721 49 E CB -1.106 28.583 29.700 -0.018 0.000 1.245 49 E HN 0.573 nan 8.360 nan 0.000 0.392 50 K N -1.238 119.101 120.400 -0.102 0.000 2.387 50 K HA 0.066 4.386 4.320 -0.000 0.000 0.198 50 K C 0.026 176.378 176.600 -0.413 0.000 1.022 50 K CA 0.017 56.155 56.287 -0.250 0.000 1.128 50 K CB 0.264 32.563 32.500 -0.335 0.000 0.853 50 K HN 0.037 nan 8.250 nan 0.000 0.523 51 Y N 2.633 122.918 120.300 -0.025 0.000 2.335 51 Y HA 0.267 4.817 4.550 0.000 0.000 0.338 51 Y C -0.216 175.672 175.900 -0.020 0.000 0.977 51 Y CA -1.118 56.969 58.100 -0.021 0.000 1.114 51 Y CB 1.334 39.781 38.460 -0.022 0.000 1.182 51 Y HN -0.026 nan 8.280 nan 0.000 0.463 52 K N 4.008 124.477 120.400 0.116 0.000 2.208 52 K HA 0.406 4.726 4.320 -0.000 0.000 0.247 52 K C -0.670 175.966 176.600 0.060 0.000 0.953 52 K CA -0.997 55.328 56.287 0.063 0.000 0.837 52 K CB 1.890 34.404 32.500 0.024 0.000 1.131 52 K HN 0.822 nan 8.250 nan 0.000 0.431 53 L N 1.481 122.725 121.223 0.034 0.000 2.678 53 L HA 0.026 4.366 4.340 -0.000 0.000 0.285 53 L C 0.722 177.604 176.870 0.019 0.000 1.233 53 L CA 2.139 56.990 54.840 0.018 0.000 0.920 53 L CB -0.445 41.622 42.059 0.013 0.000 1.176 53 L HN 1.091 nan 8.230 nan 0.000 0.495 54 G N 2.730 111.535 108.800 0.010 0.000 2.140 54 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.211 54 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.211 54 G C -0.481 174.435 174.900 0.026 0.000 1.013 54 G CA 0.012 45.120 45.100 0.013 0.000 0.705 54 G HN 0.731 nan 8.290 nan 0.000 0.508 55 D N 0.413 120.834 120.400 0.036 0.000 2.427 55 D HA 0.469 5.109 4.640 -0.000 0.000 0.226 55 D C 0.539 176.857 176.300 0.031 0.000 1.076 55 D CA -0.286 53.753 54.000 0.065 0.000 0.849 55 D CB 1.680 42.573 40.800 0.154 0.000 1.052 55 D HN 0.151 nan 8.370 nan 0.000 0.515 56 V N 3.275 123.204 119.914 0.026 0.000 2.446 56 V HA 0.267 4.387 4.120 -0.000 0.000 0.276 56 V C 0.687 176.783 176.094 0.003 0.000 1.030 56 V CA -0.204 62.099 62.300 0.005 0.000 1.033 56 V CB 0.422 32.251 31.823 0.010 0.000 0.993 56 V HN 0.377 nan 8.190 nan 0.000 0.477 57 V N 2.063 121.954 119.914 -0.040 0.000 3.102 57 V HA 0.698 4.818 4.120 -0.000 0.000 0.312 57 V C -0.523 175.526 176.094 -0.075 0.000 1.135 57 V CA -1.018 61.237 62.300 -0.075 0.000 1.022 57 V CB 2.284 33.971 31.823 -0.228 0.000 1.056 57 V HN 0.745 nan 8.190 nan 0.000 0.436 58 E N 1.993 122.153 120.200 -0.066 0.000 2.266 58 E HA 0.584 4.934 4.350 -0.000 0.000 0.277 58 E C -1.125 175.440 176.600 -0.059 0.000 1.018 58 E CA -0.708 55.664 56.400 -0.046 0.000 0.840 58 E CB 1.815 31.503 29.700 -0.019 0.000 1.082 58 E HN 0.522 nan 8.360 nan 0.000 0.395 59 I N 2.496 123.049 120.570 -0.029 0.000 2.846 59 I HA 0.494 4.664 4.170 -0.000 0.000 0.307 59 I C -0.223 175.945 176.117 0.085 0.000 1.053 59 I CA -0.851 60.468 61.300 0.031 0.000 1.050 59 I CB 1.624 39.644 38.000 0.034 0.000 1.239 59 I HN 0.526 nan 8.210 nan 0.000 0.439 60 I N 1.786 122.420 120.570 0.107 0.000 2.647 60 I HA 0.279 4.449 4.170 -0.000 0.000 0.295 60 I C 0.087 175.959 176.117 -0.408 0.000 1.078 60 I CA -0.498 60.769 61.300 -0.055 0.000 1.048 60 I CB 2.111 40.068 38.000 -0.071 0.000 1.239 60 I HN 0.653 nan 8.210 nan 0.000 0.421 61 E N 4.539 124.365 120.200 -0.622 0.000 2.414 61 E HA 0.287 4.637 4.350 -0.000 0.000 0.263 61 E C -1.169 175.074 176.600 -0.596 0.000 1.000 61 E CA 0.372 56.148 56.400 -1.041 0.000 0.914 61 E CB 0.602 29.984 29.700 -0.531 0.000 0.948 61 E HN 0.637 nan 8.360 nan 0.000 0.444 62 S N 3.055 118.420 115.700 -0.559 0.000 2.688 62 S HA 0.311 4.781 4.470 -0.000 0.000 0.275 62 S C -1.063 173.438 174.600 -0.166 0.000 1.175 62 S CA -0.948 57.094 58.200 -0.263 0.000 0.818 62 S CB 1.202 64.294 63.200 -0.180 0.000 1.157 62 S HN 0.575 nan 8.310 nan 0.000 0.482 63 R N 1.641 122.074 120.500 -0.112 0.000 2.489 63 R HA 0.188 4.528 4.340 -0.000 0.000 0.287 63 R C -2.681 173.579 176.300 -0.066 0.000 1.053 63 R CA -1.243 54.810 56.100 -0.079 0.000 1.036 63 R CB -0.271 29.988 30.300 -0.068 0.000 0.966 63 R HN 0.251 nan 8.270 nan 0.000 0.432 64 P HA -0.102 nan 4.420 nan 0.000 0.253 64 P C 0.011 177.288 177.300 -0.038 0.000 1.159 64 P CA 0.794 63.883 63.100 -0.018 0.000 0.779 64 P CB 0.171 31.867 31.700 -0.008 0.000 0.745 65 I N 1.271 121.817 120.570 -0.040 0.000 3.941 65 I HA 0.059 4.229 4.170 -0.000 0.000 0.321 65 I C 0.691 176.796 176.117 -0.019 0.000 1.284 65 I CA 0.356 61.609 61.300 -0.078 0.000 1.226 65 I CB 0.121 38.020 38.000 -0.169 0.000 1.045 65 I HN 0.410 nan 8.210 nan 0.000 0.420 66 S N -0.446 115.259 115.700 0.009 0.000 2.707 66 S HA 0.180 4.650 4.470 -0.000 0.000 0.270 66 S C -0.732 173.886 174.600 0.030 0.000 1.031 66 S CA -1.096 57.118 58.200 0.022 0.000 0.866 66 S CB 1.419 64.641 63.200 0.037 0.000 1.114 66 S HN 0.088 nan 8.310 nan 0.000 0.465 67 K N 0.465 120.880 120.400 0.025 0.000 2.402 67 K HA 0.131 4.451 4.320 -0.000 0.000 0.265 67 K C 1.010 177.630 176.600 0.034 0.000 0.978 67 K CA 0.722 57.024 56.287 0.025 0.000 0.913 67 K CB 0.080 32.590 32.500 0.017 0.000 0.954 67 K HN 0.731 nan 8.250 nan 0.000 0.511 68 R N -0.224 120.296 120.500 0.032 0.000 1.760 68 R HA -0.277 4.063 4.340 -0.000 0.000 0.091 68 R C -0.232 176.110 176.300 0.070 0.000 0.933 68 R CA 2.228 58.347 56.100 0.032 0.000 1.912 68 R CB -1.344 28.964 30.300 0.013 0.000 0.561 68 R HN 0.616 nan 8.270 nan 0.000 0.695 69 K N 1.697 122.146 120.400 0.082 0.000 2.338 69 K HA 0.128 4.448 4.320 -0.000 0.000 0.290 69 K C 0.563 177.257 176.600 0.156 0.000 1.069 69 K CA 0.292 56.655 56.287 0.126 0.000 0.941 69 K CB 0.551 33.120 32.500 0.114 0.000 1.023 69 K HN 0.084 nan 8.250 nan 0.000 0.477 70 R N 2.366 123.040 120.500 0.289 0.000 2.569 70 R HA 0.275 4.615 4.340 -0.000 0.000 0.422 70 R C -1.213 175.288 176.300 0.336 0.000 0.980 70 R CA -0.104 56.165 56.100 0.282 0.000 1.164 70 R CB 0.460 30.942 30.300 0.303 0.000 1.520 70 R HN 0.402 nan 8.270 nan 0.000 0.567 71 F N -0.497 119.486 119.950 0.055 0.000 2.603 71 F HA 0.568 5.095 4.527 -0.000 0.000 0.317 71 F C 0.082 175.915 175.800 0.054 0.000 1.066 71 F CA -1.152 56.872 58.000 0.039 0.000 0.941 71 F CB 1.977 41.000 39.000 0.039 0.000 1.291 71 F HN -0.398 nan 8.300 nan 0.000 0.472 72 R N 1.510 122.107 120.500 0.162 0.000 2.439 72 R HA 0.495 4.835 4.340 -0.000 0.000 0.310 72 R C -1.459 174.898 176.300 0.095 0.000 0.955 72 R CA -0.991 55.200 56.100 0.152 0.000 0.853 72 R CB 2.078 32.432 30.300 0.091 0.000 1.171 72 R HN 0.340 nan 8.270 nan 0.000 0.449 73 V N 4.979 124.921 119.914 0.048 0.000 2.539 73 V HA -0.132 3.988 4.120 -0.000 0.000 0.300 73 V C 1.655 177.722 176.094 -0.045 0.000 1.019 73 V CA 0.391 62.631 62.300 -0.100 0.000 1.160 73 V CB 0.179 31.791 31.823 -0.351 0.000 0.901 73 V HN 0.687 nan 8.190 nan 0.000 0.481 74 L N 6.001 127.198 121.223 -0.042 0.000 1.993 74 L HA 0.143 4.483 4.340 -0.000 0.000 0.206 74 L C 1.162 178.057 176.870 0.042 0.000 1.074 74 L CA 1.856 56.698 54.840 0.004 0.000 0.746 74 L CB -0.246 41.812 42.059 -0.002 0.000 0.896 74 L HN 0.956 nan 8.230 nan 0.000 0.435 75 R N -1.685 118.832 120.500 0.029 0.000 2.733 75 R HA 0.390 4.730 4.340 -0.000 0.000 0.272 75 R C -1.300 175.076 176.300 0.126 0.000 1.029 75 R CA -0.882 55.294 56.100 0.127 0.000 0.888 75 R CB 0.915 31.267 30.300 0.087 0.000 1.251 75 R HN -0.043 nan 8.270 nan 0.000 0.464 76 L N 0.980 122.355 121.223 0.254 0.000 2.439 76 L HA 0.355 4.695 4.340 -0.000 0.000 0.261 76 L C -0.052 176.881 176.870 0.104 0.000 1.153 76 L CA 0.168 55.151 54.840 0.238 0.000 0.808 76 L CB 1.816 44.042 42.059 0.279 0.000 1.126 76 L HN 0.669 nan 8.230 nan 0.000 0.460 77 V N 0.985 120.941 119.914 0.071 0.000 3.473 77 V HA 0.309 4.429 4.120 -0.000 0.000 0.253 77 V C -0.562 175.554 176.094 0.037 0.000 1.340 77 V CA 0.572 62.897 62.300 0.041 0.000 1.103 77 V CB -0.482 31.353 31.823 0.021 0.000 0.881 77 V HN 0.929 nan 8.190 nan 0.000 0.451 78 E N -0.792 119.436 120.200 0.046 0.000 3.939 78 E HA 0.196 4.546 4.350 -0.000 0.000 0.383 78 E C -1.093 175.532 176.600 0.041 0.000 1.054 78 E CA -0.165 56.257 56.400 0.036 0.000 0.820 78 E CB 0.273 29.987 29.700 0.024 0.000 1.254 78 E HN -0.016 nan 8.360 nan 0.000 0.517 79 S N 1.798 117.522 115.700 0.041 0.000 2.541 79 S HA 0.773 5.243 4.470 -0.000 0.000 0.283 79 S C 0.715 175.330 174.600 0.025 0.000 1.196 79 S CA 0.691 58.915 58.200 0.041 0.000 1.062 79 S CB 1.132 64.356 63.200 0.040 0.000 1.009 79 S HN 1.470 nan 8.310 nan 0.000 0.502 80 G N 3.781 112.595 108.800 0.023 0.000 2.245 80 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.130 80 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.130 80 G C -0.072 174.838 174.900 0.016 0.000 1.040 80 G CA -0.642 44.468 45.100 0.017 0.000 0.713 80 G HN 0.561 nan 8.290 nan 0.000 0.488 81 R N 0.356 120.866 120.500 0.016 0.000 2.767 81 R HA 0.327 4.667 4.340 -0.000 0.000 0.377 81 R C 1.931 178.241 176.300 0.016 0.000 1.151 81 R CA -0.862 55.247 56.100 0.015 0.000 1.046 81 R CB -0.155 30.154 30.300 0.014 0.000 1.404 81 R HN 0.391 nan 8.270 nan 0.000 0.580 82 M N 1.411 121.021 119.600 0.016 0.000 2.514 82 M HA -0.197 4.283 4.480 -0.000 0.000 0.259 82 M C 1.065 177.379 176.300 0.023 0.000 1.073 82 M CA 1.550 56.861 55.300 0.019 0.000 1.049 82 M CB -0.518 32.093 32.600 0.018 0.000 1.392 82 M HN 0.220 nan 8.290 nan 0.000 0.466 83 D N -0.271 120.141 120.400 0.021 0.000 2.162 83 D HA -0.124 4.516 4.640 -0.000 0.000 0.203 83 D C 2.036 178.354 176.300 0.031 0.000 0.967 83 D CA 0.823 54.837 54.000 0.023 0.000 0.840 83 D CB -0.820 39.990 40.800 0.017 0.000 0.972 83 D HN 0.360 nan 8.370 nan 0.000 0.482 84 L N 0.640 121.881 121.223 0.029 0.000 2.083 84 L HA -0.123 4.217 4.340 -0.000 0.000 0.209 84 L C 2.765 179.672 176.870 0.061 0.000 1.083 84 L CA 0.660 55.522 54.840 0.038 0.000 0.752 84 L CB -0.362 41.711 42.059 0.023 0.000 0.899 84 L HN -0.069 nan 8.230 nan 0.000 0.433 85 V N -0.495 119.449 119.914 0.049 0.000 2.594 85 V HA -0.220 3.900 4.120 -0.000 0.000 0.253 85 V C 2.521 178.696 176.094 0.135 0.000 1.069 85 V CA 1.371 63.714 62.300 0.073 0.000 1.082 85 V CB -0.472 31.374 31.823 0.038 0.000 0.680 85 V HN 0.412 nan 8.190 nan 0.000 0.469 86 E N 0.343 120.596 120.200 0.088 0.000 2.006 86 E HA -0.166 4.184 4.350 -0.000 0.000 0.192 86 E C 2.314 178.957 176.600 0.072 0.000 0.993 86 E CA 0.943 57.385 56.400 0.071 0.000 0.808 86 E CB -0.349 29.375 29.700 0.039 0.000 0.764 86 E HN 0.400 nan 8.360 nan 0.000 0.449 87 K N 0.584 121.022 120.400 0.063 0.000 2.144 87 K HA -0.221 4.099 4.320 -0.000 0.000 0.209 87 K C 2.113 178.745 176.600 0.053 0.000 1.047 87 K CA 1.207 57.520 56.287 0.043 0.000 0.927 87 K CB -1.140 31.389 32.500 0.048 0.000 0.716 87 K HN 0.266 nan 8.250 nan 0.000 0.454 88 Y N 1.322 121.620 120.300 -0.002 0.000 2.062 88 Y HA -0.182 4.368 4.550 0.000 0.000 0.272 88 Y C 2.260 178.163 175.900 0.005 0.000 1.117 88 Y CA 1.625 59.730 58.100 0.007 0.000 1.095 88 Y CB -0.640 37.831 38.460 0.018 0.000 0.985 88 Y HN -0.080 nan 8.280 nan 0.000 0.479 89 L N -0.168 121.107 121.223 0.087 0.000 2.051 89 L HA -0.328 4.011 4.340 -0.000 0.000 0.214 89 L C 2.391 179.207 176.870 -0.090 0.000 1.076 89 L CA 1.205 56.044 54.840 -0.001 0.000 0.758 89 L CB -0.752 41.359 42.059 0.087 0.000 0.890 89 L HN 0.375 nan 8.230 nan 0.000 0.433 90 I N -0.247 120.281 120.570 -0.070 0.000 2.142 90 I HA -0.299 3.871 4.170 -0.000 0.000 0.240 90 I C 2.724 178.732 176.117 -0.181 0.000 1.078 90 I CA 1.572 62.815 61.300 -0.095 0.000 1.343 90 I CB -1.108 36.855 38.000 -0.061 0.000 1.046 90 I HN 0.329 nan 8.210 nan 0.000 0.405 91 R N 1.052 121.420 120.500 -0.219 0.000 2.091 91 R HA -0.214 4.126 4.340 -0.000 0.000 0.238 91 R C 2.514 178.481 176.300 -0.555 0.000 1.136 91 R CA 1.762 57.663 56.100 -0.332 0.000 0.959 91 R CB -0.273 29.872 30.300 -0.259 0.000 0.856 91 R HN 0.222 nan 8.270 nan 0.000 0.437 92 R N 0.005 120.252 120.500 -0.421 0.000 2.120 92 R HA -0.205 4.135 4.340 -0.000 0.000 0.234 92 R C 2.225 178.429 176.300 -0.160 0.000 1.123 92 R CA 1.882 57.841 56.100 -0.235 0.000 0.975 92 R CB -0.162 30.015 30.300 -0.206 0.000 0.866 92 R HN 0.222 nan 8.270 nan 0.000 0.446 93 Q N 1.013 120.705 119.800 -0.180 0.000 2.020 93 Q HA -0.139 4.201 4.340 -0.000 0.000 0.202 93 Q C 1.448 177.368 176.000 -0.134 0.000 0.982 93 Q CA 2.178 57.919 55.803 -0.103 0.000 0.838 93 Q CB -0.269 28.418 28.738 -0.084 0.000 0.899 93 Q HN 0.418 nan 8.270 nan 0.000 0.423 94 N N -0.511 118.044 118.700 -0.242 0.000 2.417 94 N HA -0.192 4.548 4.740 -0.000 0.000 0.187 94 N C 1.334 176.734 175.510 -0.183 0.000 1.027 94 N CA 1.101 54.018 53.050 -0.222 0.000 0.891 94 N CB -0.329 37.998 38.487 -0.266 0.000 0.956 94 N HN 0.349 nan 8.380 nan 0.000 0.442 95 Y N 1.884 122.155 120.300 -0.048 0.000 2.081 95 Y HA -0.167 4.383 4.550 -0.000 0.000 0.280 95 Y C 2.279 178.161 175.900 -0.030 0.000 1.163 95 Y CA 0.907 58.982 58.100 -0.041 0.000 1.135 95 Y CB -0.718 37.714 38.460 -0.048 0.000 0.970 95 Y HN 0.180 nan 8.280 nan 0.000 0.498 96 E N -0.453 119.824 120.200 0.129 0.000 2.273 96 E HA -0.188 4.162 4.350 -0.000 0.000 0.198 96 E C 2.011 178.635 176.600 0.039 0.000 1.002 96 E CA 1.442 57.883 56.400 0.068 0.000 0.828 96 E CB -0.312 29.414 29.700 0.043 0.000 0.747 96 E HN 0.553 nan 8.360 nan 0.000 0.491 97 S N -0.043 115.671 115.700 0.024 0.000 2.524 97 S HA 0.087 4.557 4.470 -0.000 0.000 0.216 97 S C 1.688 176.295 174.600 0.013 0.000 0.987 97 S CA -0.060 58.144 58.200 0.007 0.000 0.909 97 S CB 0.019 63.210 63.200 -0.014 0.000 0.781 97 S HN 0.140 nan 8.310 nan 0.000 0.521 98 L N 2.440 123.682 121.223 0.033 0.000 2.611 98 L HA 0.288 4.628 4.340 -0.000 0.000 0.229 98 L C 1.407 178.301 176.870 0.039 0.000 1.137 98 L CA -0.097 54.764 54.840 0.036 0.000 0.901 98 L CB -0.299 41.795 42.059 0.058 0.000 1.098 98 L HN 0.434 nan 8.230 nan 0.000 0.456 99 S N -0.341 115.380 115.700 0.035 0.000 2.623 99 S HA 0.584 5.054 4.470 -0.000 0.000 0.287 99 S C -0.060 174.549 174.600 0.015 0.000 1.123 99 S CA -0.634 57.581 58.200 0.025 0.000 1.016 99 S CB 1.714 64.928 63.200 0.023 0.000 1.233 99 S HN 0.124 nan 8.310 nan 0.000 0.512 100 K N 0.000 120.406 120.400 0.010 0.000 2.780 100 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 100 K CA 0.000 56.291 56.287 0.007 0.000 0.838 100 K CB 0.000 32.503 32.500 0.005 0.000 1.064 100 K HN 0.000 nan 8.250 nan 0.000 0.543