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 3knl_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 0.000 177.268 177.300 -0.053 0.000 1.155 2 P CA 0.000 63.077 63.100 -0.039 0.000 0.800 2 P CB 0.000 31.679 31.700 -0.035 0.000 0.726 3 K N 2.155 122.513 120.400 -0.069 0.000 2.250 3 K HA 0.082 4.402 4.320 0.001 0.000 0.277 3 K C 0.524 177.034 176.600 -0.150 0.000 1.091 3 K CA -0.336 55.891 56.287 -0.100 0.000 1.046 3 K CB 0.233 32.665 32.500 -0.114 0.000 0.982 3 K HN 0.223 nan 8.250 nan 0.000 0.429 4 K N 1.998 122.321 120.400 -0.128 0.000 2.547 4 K HA -0.128 4.192 4.320 0.001 0.000 0.275 4 K C -0.811 175.618 176.600 -0.285 0.000 1.001 4 K CA 0.586 56.785 56.287 -0.146 0.000 1.111 4 K CB 0.300 32.758 32.500 -0.070 0.000 0.832 4 K HN 0.235 nan 8.250 nan 0.000 0.485 5 V N 6.265 126.040 119.914 -0.231 0.000 2.760 5 V HA 0.476 4.597 4.120 0.001 0.000 0.309 5 V C -0.301 175.676 176.094 -0.194 0.000 1.077 5 V CA -0.902 61.228 62.300 -0.283 0.000 0.910 5 V CB 1.622 33.315 31.823 -0.218 0.000 1.008 5 V HN 0.680 nan 8.190 nan 0.000 0.424 6 L N 2.570 123.668 121.223 -0.209 0.000 2.256 6 L HA 0.870 5.211 4.340 0.001 0.000 0.261 6 L C -0.160 176.652 176.870 -0.098 0.000 1.022 6 L CA -0.701 54.062 54.840 -0.128 0.000 0.828 6 L CB 2.646 44.624 42.059 -0.136 0.000 1.374 6 L HN 0.758 nan 8.230 nan 0.000 0.436 7 T N -1.559 112.963 114.554 -0.054 0.000 2.906 7 T HA 0.734 5.084 4.350 0.001 0.000 0.302 7 T C -0.317 174.378 174.700 -0.008 0.000 1.002 7 T CA -0.637 61.443 62.100 -0.032 0.000 0.988 7 T CB 1.426 70.279 68.868 -0.025 0.000 0.972 7 T HN 0.812 nan 8.240 nan 0.000 0.447 8 G N 1.206 110.006 108.800 -0.001 0.000 2.818 8 G HA2 0.683 4.644 3.960 0.001 0.000 0.286 8 G HA3 0.683 4.644 3.960 0.001 0.000 0.286 8 G C -1.221 173.683 174.900 0.007 0.000 1.364 8 G CA -0.963 44.145 45.100 0.012 0.000 0.938 8 G HN 0.793 nan 8.290 nan 0.000 0.490 9 V N 0.232 120.144 119.914 -0.003 0.000 2.472 9 V HA 0.370 4.491 4.120 0.001 0.000 0.290 9 V C 0.328 176.402 176.094 -0.033 0.000 1.037 9 V CA -0.799 61.495 62.300 -0.009 0.000 0.908 9 V CB 1.483 33.299 31.823 -0.012 0.000 0.985 9 V HN 0.483 nan 8.190 nan 0.000 0.454 10 V N 5.709 125.617 119.914 -0.011 0.000 2.446 10 V HA 0.035 4.155 4.120 0.001 0.000 0.276 10 V C 1.107 177.168 176.094 -0.055 0.000 1.030 10 V CA 0.652 62.940 62.300 -0.019 0.000 1.033 10 V CB 1.092 32.929 31.823 0.024 0.000 0.993 10 V HN 0.878 nan 8.190 nan 0.000 0.477 11 V N 1.780 121.617 119.914 -0.129 0.000 3.565 11 V HA 0.411 4.531 4.120 0.001 0.000 0.260 11 V C 0.651 176.702 176.094 -0.072 0.000 1.231 11 V CA 0.657 62.840 62.300 -0.194 0.000 1.100 11 V CB 0.718 32.144 31.823 -0.662 0.000 0.807 11 V HN 0.711 nan 8.190 nan 0.000 0.454 12 S N 1.478 117.150 115.700 -0.046 0.000 2.584 12 S HA 0.469 4.940 4.470 0.001 0.000 0.280 12 S C -1.124 173.484 174.600 0.014 0.000 1.162 12 S CA 0.173 58.380 58.200 0.011 0.000 0.951 12 S CB 1.674 64.893 63.200 0.033 0.000 1.108 12 S HN 0.725 nan 8.310 nan 0.000 0.464 13 D N 2.776 123.191 120.400 0.026 0.000 2.650 13 D HA 0.239 4.879 4.640 0.001 0.000 0.265 13 D C 0.469 176.786 176.300 0.029 0.000 1.339 13 D CA -0.389 53.628 54.000 0.028 0.000 0.816 13 D CB 0.231 41.051 40.800 0.032 0.000 1.091 13 D HN 0.473 nan 8.370 nan 0.000 0.483 14 K N -0.024 120.394 120.400 0.031 0.000 2.525 14 K HA 0.172 4.493 4.320 0.001 0.000 0.192 14 K C 0.559 177.176 176.600 0.028 0.000 1.029 14 K CA 0.322 56.627 56.287 0.030 0.000 1.029 14 K CB 0.089 32.609 32.500 0.033 0.000 0.814 14 K HN 0.302 nan 8.250 nan 0.000 0.503 15 M N 0.760 120.377 119.600 0.029 0.000 2.573 15 M HA 0.149 4.629 4.480 0.001 0.000 0.309 15 M C -0.100 176.220 176.300 0.032 0.000 1.202 15 M CA -0.533 54.785 55.300 0.030 0.000 0.975 15 M CB 1.512 34.131 32.600 0.031 0.000 1.600 15 M HN -0.052 nan 8.290 nan 0.000 0.479 16 Q N 1.555 121.376 119.800 0.035 0.000 2.307 16 Q HA 0.115 4.455 4.340 0.001 0.000 0.261 16 Q C -0.382 175.649 176.000 0.052 0.000 1.051 16 Q CA 0.211 56.037 55.803 0.038 0.000 0.911 16 Q CB 0.341 29.100 28.738 0.036 0.000 1.227 16 Q HN 0.535 nan 8.270 nan 0.000 0.418 17 K N 0.239 120.666 120.400 0.045 0.000 3.193 17 K HA -0.185 4.135 4.320 0.001 0.000 0.294 17 K C -0.535 176.094 176.600 0.048 0.000 1.185 17 K CA 1.031 57.344 56.287 0.044 0.000 0.866 17 K CB -1.307 31.243 32.500 0.083 0.000 1.227 17 K HN 0.610 nan 8.250 nan 0.000 0.467 18 T N -0.517 114.065 114.554 0.048 0.000 2.901 18 T HA 0.682 5.032 4.350 0.001 0.000 0.293 18 T C -0.572 174.145 174.700 0.029 0.000 1.084 18 T CA -0.408 61.721 62.100 0.049 0.000 1.008 18 T CB 2.627 71.535 68.868 0.066 0.000 1.170 18 T HN 0.179 nan 8.240 nan 0.000 0.509 19 V N -1.403 118.524 119.914 0.022 0.000 2.851 19 V HA 0.723 4.844 4.120 0.001 0.000 0.307 19 V C -0.509 175.590 176.094 0.009 0.000 1.129 19 V CA -0.979 61.329 62.300 0.014 0.000 0.932 19 V CB 1.551 33.381 31.823 0.012 0.000 1.024 19 V HN 0.887 nan 8.190 nan 0.000 0.426 20 T N 3.423 117.972 114.554 -0.008 0.000 2.794 20 T HA 0.583 4.933 4.350 0.001 0.000 0.296 20 T C -0.101 174.570 174.700 -0.048 0.000 0.949 20 T CA -0.248 61.834 62.100 -0.030 0.000 1.101 20 T CB 1.124 69.955 68.868 -0.061 0.000 0.905 20 T HN 0.824 nan 8.240 nan 0.000 0.516 21 V N 5.123 125.033 119.914 -0.007 0.000 2.349 21 V HA 0.278 4.399 4.120 0.001 0.000 0.284 21 V C -0.232 175.876 176.094 0.024 0.000 1.014 21 V CA -1.004 61.299 62.300 0.005 0.000 0.826 21 V CB 1.253 33.106 31.823 0.050 0.000 1.009 21 V HN 0.696 nan 8.190 nan 0.000 0.431 22 L N 7.700 128.880 121.223 -0.072 0.000 2.361 22 L HA 0.492 4.832 4.340 0.001 0.000 0.278 22 L C -0.240 176.645 176.870 0.026 0.000 1.113 22 L CA 0.443 55.245 54.840 -0.062 0.000 0.849 22 L CB 1.088 43.036 42.059 -0.185 0.000 1.155 22 L HN 0.429 nan 8.230 nan 0.000 0.452 23 V N 5.528 125.500 119.914 0.097 0.000 2.378 23 V HA 0.417 4.538 4.120 0.001 0.000 0.288 23 V C 0.172 176.306 176.094 0.068 0.000 1.016 23 V CA -0.788 61.572 62.300 0.099 0.000 0.840 23 V CB 1.203 33.127 31.823 0.168 0.000 0.994 23 V HN 0.792 nan 8.190 nan 0.000 0.431 24 E N 4.065 124.285 120.200 0.033 0.000 2.349 24 E HA 0.620 4.970 4.350 0.001 0.000 0.262 24 E C -0.105 176.487 176.600 -0.013 0.000 1.088 24 E CA -0.470 55.937 56.400 0.012 0.000 0.899 24 E CB 1.367 31.076 29.700 0.015 0.000 1.044 24 E HN 0.691 nan 8.360 nan 0.000 0.420 25 R N 0.961 121.427 120.500 -0.057 0.000 2.906 25 R HA 0.317 4.657 4.340 0.001 0.000 0.258 25 R C -1.893 174.327 176.300 -0.133 0.000 1.156 25 R CA -0.511 55.523 56.100 -0.110 0.000 0.996 25 R CB 1.473 31.661 30.300 -0.188 0.000 1.259 25 R HN 0.656 nan 8.270 nan 0.000 0.462 26 Q N 1.572 121.280 119.800 -0.154 0.000 2.520 26 Q HA 0.308 4.649 4.340 0.001 0.000 0.237 26 Q C -1.631 174.428 176.000 0.098 0.000 0.875 26 Q CA -0.871 54.907 55.803 -0.041 0.000 1.028 26 Q CB 0.705 29.468 28.738 0.042 0.000 1.534 26 Q HN 0.541 nan 8.270 nan 0.000 0.471 27 F N -0.874 119.096 119.950 0.033 0.000 2.593 27 F HA 0.889 5.417 4.527 0.001 0.000 0.320 27 F C -2.688 173.134 175.800 0.036 0.000 1.060 27 F CA -3.174 54.841 58.000 0.026 0.000 0.940 27 F CB 1.569 40.575 39.000 0.010 0.000 1.268 27 F HN 0.189 nan 8.300 nan 0.000 0.475 28 P HA 0.025 nan 4.420 nan 0.000 0.275 28 P C -0.770 176.456 177.300 -0.122 0.000 1.227 28 P CA 0.034 63.167 63.100 0.055 0.000 0.781 28 P CB 0.316 32.045 31.700 0.049 0.000 0.906 29 H N 5.654 124.639 119.070 -0.142 0.000 3.046 29 H HA 0.019 4.575 4.556 0.001 0.000 0.303 29 H C -1.396 173.796 175.328 -0.227 0.000 1.002 29 H CA -1.146 54.759 56.048 -0.237 0.000 1.460 29 H CB 0.324 30.022 29.762 -0.106 0.000 1.493 29 H HN 0.268 nan 8.280 nan 0.000 0.559 30 P HA -0.203 nan 4.420 nan 0.000 0.220 30 P C 0.853 178.016 177.300 -0.229 0.000 1.144 30 P CA 1.119 63.951 63.100 -0.446 0.000 0.808 30 P CB 0.246 31.623 31.700 -0.538 0.000 0.763 31 L N -5.091 116.115 121.223 -0.029 0.000 3.195 31 L HA 0.222 4.563 4.340 0.001 0.000 0.290 31 L C 0.592 177.614 176.870 0.254 0.000 1.092 31 L CA 0.554 55.427 54.840 0.055 0.000 1.094 31 L CB -0.065 41.894 42.059 -0.167 0.000 1.743 31 L HN -0.135 nan 8.230 nan 0.000 0.579 32 Y N 0.215 120.714 120.300 0.331 0.000 2.756 32 Y HA 0.448 4.998 4.550 0.001 0.000 0.300 32 Y C 1.803 177.701 175.900 -0.002 0.000 1.113 32 Y CA -0.378 57.682 58.100 -0.068 0.000 1.291 32 Y CB 0.101 38.298 38.460 -0.439 0.000 1.175 32 Y HN 0.320 nan 8.280 nan 0.000 0.534 33 G N 1.879 110.804 108.800 0.208 0.000 3.773 33 G HA2 -0.492 3.468 3.960 0.001 0.000 0.355 33 G HA3 -0.492 3.468 3.960 0.001 0.000 0.355 33 G C 0.488 175.464 174.900 0.127 0.000 1.323 33 G CA 0.773 45.950 45.100 0.128 0.000 1.103 33 G HN 0.513 nan 8.290 nan 0.000 0.716 34 K N 0.871 121.332 120.400 0.101 0.000 2.371 34 K HA 0.007 4.328 4.320 0.001 0.000 0.242 34 K C 0.848 177.521 176.600 0.122 0.000 1.060 34 K CA 0.409 56.752 56.287 0.093 0.000 1.136 34 K CB -0.421 32.122 32.500 0.072 0.000 0.721 34 K HN 1.423 nan 8.250 nan 0.000 0.481 35 V N 4.401 124.383 119.914 0.113 0.000 2.585 35 V HA 0.324 4.444 4.120 0.001 0.000 0.296 35 V C 0.489 176.684 176.094 0.169 0.000 1.035 35 V CA -0.117 62.270 62.300 0.146 0.000 1.084 35 V CB 0.146 32.042 31.823 0.122 0.000 0.953 35 V HN 0.609 nan 8.190 nan 0.000 0.483 36 I N 0.945 121.667 120.570 0.253 0.000 2.689 36 I HA 0.725 4.895 4.170 0.001 0.000 0.299 36 I C -0.311 175.968 176.117 0.270 0.000 1.059 36 I CA -1.188 60.263 61.300 0.251 0.000 1.055 36 I CB 2.200 40.365 38.000 0.276 0.000 1.243 36 I HN 0.549 nan 8.210 nan 0.000 0.425 37 K N 3.406 123.906 120.400 0.168 0.000 2.098 37 K HA 0.676 4.997 4.320 0.001 0.000 0.261 37 K C -0.710 175.940 176.600 0.082 0.000 0.987 37 K CA -0.856 55.487 56.287 0.093 0.000 0.916 37 K CB 1.555 34.094 32.500 0.066 0.000 1.039 37 K HN 0.529 nan 8.250 nan 0.000 0.455 38 R N 1.031 121.525 120.500 -0.009 0.000 2.585 38 R HA 0.093 4.433 4.340 0.001 0.000 0.288 38 R C -1.241 175.035 176.300 -0.039 0.000 1.194 38 R CA -0.136 55.955 56.100 -0.016 0.000 1.006 38 R CB 1.124 31.377 30.300 -0.078 0.000 1.229 38 R HN 0.860 nan 8.270 nan 0.000 0.412 39 S N 2.583 118.291 115.700 0.013 0.000 2.646 39 S HA 0.608 5.078 4.470 0.001 0.000 0.276 39 S C -0.441 174.165 174.600 0.011 0.000 1.222 39 S CA -0.710 57.504 58.200 0.023 0.000 1.014 39 S CB 1.820 65.054 63.200 0.057 0.000 0.991 39 S HN 0.561 nan 8.310 nan 0.000 0.533 40 K N 0.413 120.820 120.400 0.011 0.000 2.525 40 K HA 0.350 4.671 4.320 0.001 0.000 0.254 40 K C -1.623 174.920 176.600 -0.094 0.000 0.934 40 K CA -0.555 55.688 56.287 -0.072 0.000 0.802 40 K CB 1.565 33.995 32.500 -0.117 0.000 1.295 40 K HN 0.682 nan 8.250 nan 0.000 0.433 41 K N 3.115 123.390 120.400 -0.208 0.000 2.211 41 K HA 0.279 4.599 4.320 0.001 0.000 0.275 41 K C -1.346 175.053 176.600 -0.335 0.000 1.024 41 K CA -0.514 55.669 56.287 -0.173 0.000 0.887 41 K CB 0.842 33.275 32.500 -0.112 0.000 1.084 41 K HN 0.394 nan 8.250 nan 0.000 0.463 42 Y N 1.933 122.179 120.300 -0.089 0.000 2.446 42 Y HA 0.324 4.875 4.550 0.000 0.000 0.345 42 Y C -0.005 175.846 175.900 -0.082 0.000 0.984 42 Y CA -0.947 57.078 58.100 -0.124 0.000 1.058 42 Y CB 1.459 39.842 38.460 -0.129 0.000 1.220 42 Y HN 0.250 nan 8.280 nan 0.000 0.455 43 L N 3.738 125.000 121.223 0.064 0.000 2.259 43 L HA 0.611 4.951 4.340 0.001 0.000 0.288 43 L C -0.062 176.858 176.870 0.084 0.000 1.051 43 L CA -0.646 54.222 54.840 0.047 0.000 0.824 43 L CB 0.482 42.550 42.059 0.015 0.000 1.206 43 L HN 0.716 nan 8.230 nan 0.000 0.429 44 A N 2.190 125.059 122.820 0.082 0.000 2.301 44 A HA 0.338 4.658 4.320 0.001 0.000 0.312 44 A C -0.577 177.052 177.584 0.077 0.000 1.182 44 A CA -0.539 51.551 52.037 0.088 0.000 0.826 44 A CB 0.367 19.382 19.000 0.024 0.000 1.134 44 A HN 0.739 nan 8.150 nan 0.000 0.501 45 H N 1.685 120.759 119.070 0.007 0.000 3.017 45 H HA 0.308 4.864 4.556 0.001 0.000 0.276 45 H C -0.864 174.447 175.328 -0.028 0.000 1.062 45 H CA 0.107 56.154 56.048 -0.001 0.000 1.486 45 H CB 0.499 30.267 29.762 0.010 0.000 1.507 45 H HN 0.501 nan 8.280 nan 0.000 0.508 46 D N 7.640 127.842 120.400 -0.330 0.000 2.485 46 D HA 0.146 4.786 4.640 0.001 0.000 0.256 46 D C -1.781 174.309 176.300 -0.349 0.000 1.141 46 D CA -2.508 51.319 54.000 -0.288 0.000 0.942 46 D CB 0.969 41.721 40.800 -0.079 0.000 1.003 46 D HN 0.422 nan 8.370 nan 0.000 0.507 47 P HA -0.142 nan 4.420 nan 0.000 0.221 47 P C 0.212 177.465 177.300 -0.079 0.000 1.145 47 P CA 1.023 63.928 63.100 -0.326 0.000 0.795 47 P CB 0.434 31.988 31.700 -0.244 0.000 0.775 48 E N -0.653 119.516 120.200 -0.052 0.000 2.558 48 E HA 0.073 4.423 4.350 0.001 0.000 0.205 48 E C 0.003 176.612 176.600 0.015 0.000 1.006 48 E CA -0.344 56.057 56.400 0.001 0.000 0.961 48 E CB -0.209 29.501 29.700 0.017 0.000 1.044 48 E HN -0.007 nan 8.360 nan 0.000 0.465 49 E N 2.019 122.227 120.200 0.013 0.000 2.068 49 E HA -0.295 4.056 4.350 0.001 0.000 0.192 49 E C 0.647 177.269 176.600 0.037 0.000 1.358 49 E CA 1.212 57.630 56.400 0.031 0.000 0.696 49 E CB -0.732 28.981 29.700 0.021 0.000 1.065 49 E HN 0.517 nan 8.360 nan 0.000 0.327 50 K N -0.856 119.584 120.400 0.067 0.000 2.262 50 K HA -0.013 4.307 4.320 0.001 0.000 0.200 50 K C 0.148 176.727 176.600 -0.034 0.000 1.058 50 K CA 0.219 56.503 56.287 -0.006 0.000 0.974 50 K CB 0.059 32.526 32.500 -0.055 0.000 0.910 50 K HN 0.163 nan 8.250 nan 0.000 0.484 51 Y N 4.820 125.100 120.300 -0.033 0.000 2.680 51 Y HA 0.061 4.611 4.550 0.001 0.000 0.356 51 Y C 0.647 176.535 175.900 -0.020 0.000 1.122 51 Y CA -0.467 57.617 58.100 -0.026 0.000 1.509 51 Y CB 0.109 38.551 38.460 -0.029 0.000 1.245 51 Y HN 0.117 nan 8.280 nan 0.000 0.513 52 K N 1.472 121.912 120.400 0.066 0.000 2.731 52 K HA 0.395 4.715 4.320 0.001 0.000 0.284 52 K C -0.395 176.234 176.600 0.049 0.000 1.027 52 K CA -1.014 55.300 56.287 0.045 0.000 1.040 52 K CB 0.338 32.844 32.500 0.011 0.000 1.334 52 K HN 0.349 nan 8.250 nan 0.000 0.498 53 L N 0.372 121.614 121.223 0.032 0.000 2.426 53 L HA 0.224 4.564 4.340 0.001 0.000 0.271 53 L C 0.822 177.708 176.870 0.026 0.000 1.169 53 L CA 1.747 56.605 54.840 0.029 0.000 0.836 53 L CB 0.287 42.361 42.059 0.026 0.000 1.112 53 L HN 0.943 nan 8.230 nan 0.000 0.465 54 G N 2.249 111.064 108.800 0.024 0.000 2.153 54 G HA2 -0.267 3.694 3.960 0.001 0.000 0.252 54 G HA3 -0.267 3.694 3.960 0.001 0.000 0.252 54 G C -0.121 174.794 174.900 0.025 0.000 0.994 54 G CA 0.358 45.471 45.100 0.022 0.000 0.698 54 G HN 0.699 nan 8.290 nan 0.000 0.521 55 D N -0.514 119.909 120.400 0.037 0.000 2.177 55 D HA 0.520 5.160 4.640 0.001 0.000 0.247 55 D C 0.425 176.759 176.300 0.056 0.000 1.063 55 D CA -0.347 53.683 54.000 0.049 0.000 0.867 55 D CB 1.887 42.732 40.800 0.074 0.000 1.168 55 D HN 0.081 nan 8.370 nan 0.000 0.445 56 V N 3.001 122.944 119.914 0.047 0.000 2.432 56 V HA 0.414 4.535 4.120 0.001 0.000 0.271 56 V C 0.381 176.512 176.094 0.063 0.000 1.046 56 V CA -0.229 62.096 62.300 0.040 0.000 0.945 56 V CB 0.815 32.654 31.823 0.027 0.000 0.992 56 V HN 0.448 nan 8.190 nan 0.000 0.471 57 V N 2.690 122.634 119.914 0.050 0.000 3.182 57 V HA 0.752 4.872 4.120 0.001 0.000 0.308 57 V C -0.853 175.237 176.094 -0.007 0.000 1.240 57 V CA -0.877 61.454 62.300 0.052 0.000 1.063 57 V CB 2.558 34.412 31.823 0.053 0.000 1.076 57 V HN 0.761 nan 8.190 nan 0.000 0.446 58 E N 2.185 122.365 120.200 -0.032 0.000 2.212 58 E HA 0.657 5.007 4.350 0.001 0.000 0.268 58 E C -1.263 175.259 176.600 -0.130 0.000 0.902 58 E CA -0.841 55.515 56.400 -0.073 0.000 0.779 58 E CB 2.565 32.230 29.700 -0.059 0.000 1.172 58 E HN 0.821 nan 8.360 nan 0.000 0.409 59 I N 0.229 120.700 120.570 -0.165 0.000 2.647 59 I HA 0.492 4.662 4.170 0.001 0.000 0.295 59 I C -0.772 175.127 176.117 -0.363 0.000 1.078 59 I CA -0.995 60.176 61.300 -0.214 0.000 1.048 59 I CB 1.489 39.420 38.000 -0.115 0.000 1.239 59 I HN 0.535 nan 8.210 nan 0.000 0.421 60 I N 3.849 124.203 120.570 -0.359 0.000 2.437 60 I HA 0.292 4.462 4.170 0.001 0.000 0.298 60 I C 0.448 176.170 176.117 -0.659 0.000 0.984 60 I CA -0.268 60.775 61.300 -0.427 0.000 1.214 60 I CB 1.735 39.594 38.000 -0.236 0.000 1.365 60 I HN 0.943 nan 8.210 nan 0.000 0.469 61 E N 5.963 125.686 120.200 -0.794 0.000 2.271 61 E HA 0.060 4.411 4.350 0.001 0.000 0.255 61 E C -0.911 175.556 176.600 -0.222 0.000 1.177 61 E CA -0.005 55.956 56.400 -0.732 0.000 0.946 61 E CB 0.420 29.902 29.700 -0.363 0.000 1.009 61 E HN 0.575 nan 8.360 nan 0.000 0.451 62 S N 3.937 119.605 115.700 -0.053 0.000 2.745 62 S HA 0.362 4.832 4.470 0.001 0.000 0.292 62 S C -0.076 174.568 174.600 0.074 0.000 1.133 62 S CA -0.991 57.220 58.200 0.018 0.000 0.998 62 S CB 1.273 64.497 63.200 0.041 0.000 1.087 62 S HN 0.589 nan 8.310 nan 0.000 0.551 63 R N 1.241 121.764 120.500 0.039 0.000 2.441 63 R HA 0.272 4.613 4.340 0.001 0.000 0.284 63 R C -2.872 173.444 176.300 0.027 0.000 1.070 63 R CA -1.411 54.708 56.100 0.033 0.000 1.047 63 R CB -0.510 29.797 30.300 0.011 0.000 1.016 63 R HN 0.272 nan 8.270 nan 0.000 0.477 64 P HA -0.152 nan 4.420 nan 0.000 0.270 64 P C -0.047 177.240 177.300 -0.021 0.000 1.167 64 P CA 0.763 63.868 63.100 0.009 0.000 0.759 64 P CB 0.276 31.978 31.700 0.003 0.000 0.777 65 I N -0.746 119.804 120.570 -0.032 0.000 5.061 65 I HA 0.053 4.223 4.170 0.001 0.000 0.336 65 I C -0.333 175.750 176.117 -0.058 0.000 1.247 65 I CA 0.188 61.440 61.300 -0.080 0.000 1.418 65 I CB 0.642 38.565 38.000 -0.128 0.000 1.467 65 I HN 0.436 nan 8.210 nan 0.000 0.510 66 S N 1.235 116.917 115.700 -0.029 0.000 2.635 66 S HA 0.115 4.586 4.470 0.001 0.000 0.327 66 S C -0.533 174.058 174.600 -0.014 0.000 0.917 66 S CA -0.926 57.262 58.200 -0.020 0.000 0.827 66 S CB 0.853 64.044 63.200 -0.016 0.000 1.065 66 S HN 0.236 nan 8.310 nan 0.000 0.474 67 K N 1.755 122.146 120.400 -0.014 0.000 2.327 67 K HA -0.189 4.132 4.320 0.001 0.000 0.249 67 K C 0.766 177.353 176.600 -0.021 0.000 1.244 67 K CA 1.458 57.736 56.287 -0.016 0.000 1.253 67 K CB -0.244 32.247 32.500 -0.015 0.000 0.748 67 K HN 0.957 nan 8.250 nan 0.000 0.518 68 R N 1.610 122.093 120.500 -0.029 0.000 2.977 68 R HA -0.095 4.245 4.340 0.001 0.000 0.492 68 R C -1.186 175.091 176.300 -0.038 0.000 0.642 68 R CA 1.605 57.679 56.100 -0.043 0.000 1.341 68 R CB -1.334 28.943 30.300 -0.039 0.000 2.048 68 R HN 0.648 nan 8.270 nan 0.000 0.403 69 K N 0.435 120.825 120.400 -0.017 0.000 2.527 69 K HA 0.414 4.735 4.320 0.001 0.000 0.240 69 K C -0.270 176.345 176.600 0.025 0.000 0.989 69 K CA -0.642 55.651 56.287 0.009 0.000 0.985 69 K CB 0.722 33.236 32.500 0.024 0.000 1.221 69 K HN 0.010 nan 8.250 nan 0.000 0.458 70 R N 2.143 122.661 120.500 0.029 0.000 2.600 70 R HA 0.333 4.673 4.340 0.001 0.000 0.392 70 R C -1.068 175.494 176.300 0.436 0.000 1.032 70 R CA 0.039 56.209 56.100 0.118 0.000 1.139 70 R CB 0.458 30.788 30.300 0.049 0.000 1.400 70 R HN 0.377 nan 8.270 nan 0.000 0.566 71 F N -0.127 119.835 119.950 0.021 0.000 2.578 71 F HA 0.543 5.070 4.527 0.000 0.000 0.311 71 F C 0.283 176.078 175.800 -0.007 0.000 1.094 71 F CA -1.343 56.646 58.000 -0.019 0.000 0.923 71 F CB 2.175 41.135 39.000 -0.066 0.000 1.230 71 F HN -0.371 nan 8.300 nan 0.000 0.450 72 R N 1.556 122.118 120.500 0.103 0.000 2.664 72 R HA 0.565 4.905 4.340 0.001 0.000 0.286 72 R C -1.117 175.126 176.300 -0.095 0.000 0.967 72 R CA -1.035 55.087 56.100 0.037 0.000 0.933 72 R CB 2.518 32.849 30.300 0.051 0.000 1.146 72 R HN 0.321 nan 8.270 nan 0.000 0.468 73 V N 4.256 124.049 119.914 -0.201 0.000 2.655 73 V HA -0.081 4.039 4.120 0.001 0.000 0.300 73 V C 1.302 177.216 176.094 -0.301 0.000 1.044 73 V CA 0.250 62.320 62.300 -0.384 0.000 1.095 73 V CB 0.786 32.083 31.823 -0.877 0.000 0.952 73 V HN 0.662 nan 8.190 nan 0.000 0.485 74 L N 5.052 126.138 121.223 -0.229 0.000 2.116 74 L HA 0.311 4.652 4.340 0.001 0.000 0.200 74 L C 0.945 177.810 176.870 -0.008 0.000 1.084 74 L CA 1.512 56.285 54.840 -0.112 0.000 0.766 74 L CB 0.050 42.048 42.059 -0.102 0.000 0.930 74 L HN 0.946 nan 8.230 nan 0.000 0.453 75 R N -0.683 119.847 120.500 0.050 0.000 2.664 75 R HA 0.332 4.672 4.340 0.001 0.000 0.266 75 R C -1.448 175.035 176.300 0.305 0.000 1.046 75 R CA -0.878 55.353 56.100 0.218 0.000 0.885 75 R CB 0.888 31.245 30.300 0.095 0.000 1.254 75 R HN -0.019 nan 8.270 nan 0.000 0.465 76 L N 2.528 123.955 121.223 0.339 0.000 2.410 76 L HA 0.179 4.520 4.340 0.001 0.000 0.273 76 L C 0.083 177.007 176.870 0.089 0.000 1.152 76 L CA 0.294 55.255 54.840 0.201 0.000 0.855 76 L CB 1.578 43.615 42.059 -0.036 0.000 1.129 76 L HN 0.683 nan 8.230 nan 0.000 0.463 77 V N 3.851 123.808 119.914 0.072 0.000 3.643 77 V HA 0.346 4.466 4.120 0.001 0.000 0.280 77 V C 0.369 176.476 176.094 0.021 0.000 1.351 77 V CA 0.427 62.748 62.300 0.036 0.000 1.073 77 V CB -1.033 30.806 31.823 0.028 0.000 0.863 77 V HN 0.920 nan 8.190 nan 0.000 0.436 78 E N -1.011 119.203 120.200 0.022 0.000 2.356 78 E HA 0.238 4.588 4.350 0.001 0.000 0.279 78 E C -1.417 175.189 176.600 0.010 0.000 1.204 78 E CA -0.015 56.391 56.400 0.010 0.000 0.943 78 E CB 0.788 30.495 29.700 0.010 0.000 1.184 78 E HN 0.050 nan 8.360 nan 0.000 0.420 79 S N 0.479 116.179 115.700 0.000 0.000 2.671 79 S HA 0.793 5.263 4.470 0.001 0.000 0.299 79 S C 0.674 175.275 174.600 0.002 0.000 1.116 79 S CA 0.779 58.978 58.200 -0.001 0.000 0.912 79 S CB 1.401 64.591 63.200 -0.017 0.000 1.130 79 S HN 1.508 nan 8.310 nan 0.000 0.501 80 G N 1.956 110.759 108.800 0.004 0.000 2.205 80 G HA2 -0.191 3.769 3.960 0.001 0.000 0.261 80 G HA3 -0.191 3.769 3.960 0.001 0.000 0.261 80 G C 0.218 175.124 174.900 0.011 0.000 0.980 80 G CA 0.102 45.206 45.100 0.006 0.000 0.632 80 G HN 0.628 nan 8.290 nan 0.000 0.533 81 R N 0.767 121.275 120.500 0.013 0.000 4.886 81 R HA 0.276 4.616 4.340 0.001 0.000 0.181 81 R C 1.805 178.117 176.300 0.020 0.000 1.989 81 R CA -0.163 55.946 56.100 0.016 0.000 1.623 81 R CB -0.633 29.677 30.300 0.017 0.000 1.383 81 R HN 0.402 nan 8.270 nan 0.000 0.847 82 M N 0.481 120.093 119.600 0.020 0.000 2.492 82 M HA -0.112 4.368 4.480 0.001 0.000 0.262 82 M C 1.321 177.639 176.300 0.030 0.000 1.090 82 M CA 1.030 56.346 55.300 0.026 0.000 1.110 82 M CB -0.458 32.156 32.600 0.022 0.000 1.407 82 M HN 0.280 nan 8.290 nan 0.000 0.470 83 D N 0.820 121.235 120.400 0.024 0.000 2.123 83 D HA -0.201 4.439 4.640 0.001 0.000 0.196 83 D C 1.987 178.307 176.300 0.033 0.000 0.992 83 D CA 1.241 55.255 54.000 0.024 0.000 0.833 83 D CB -0.790 40.022 40.800 0.019 0.000 0.954 83 D HN 0.343 nan 8.370 nan 0.000 0.455 84 L N 0.648 121.893 121.223 0.036 0.000 1.994 84 L HA -0.152 4.188 4.340 0.001 0.000 0.208 84 L C 2.938 179.852 176.870 0.074 0.000 1.071 84 L CA 1.018 55.886 54.840 0.047 0.000 0.745 84 L CB -0.638 41.443 42.059 0.036 0.000 0.892 84 L HN -0.028 nan 8.230 nan 0.000 0.431 85 V N -0.405 119.551 119.914 0.069 0.000 2.546 85 V HA -0.253 3.867 4.120 0.001 0.000 0.254 85 V C 2.510 178.684 176.094 0.134 0.000 1.076 85 V CA 1.523 63.888 62.300 0.108 0.000 1.087 85 V CB -0.648 31.221 31.823 0.076 0.000 0.674 85 V HN 0.441 nan 8.190 nan 0.000 0.470 86 E N 0.235 120.481 120.200 0.077 0.000 2.046 86 E HA -0.136 4.214 4.350 0.001 0.000 0.190 86 E C 2.282 178.905 176.600 0.038 0.000 0.982 86 E CA 0.806 57.235 56.400 0.048 0.000 0.800 86 E CB -0.227 29.488 29.700 0.026 0.000 0.756 86 E HN 0.520 nan 8.360 nan 0.000 0.449 87 K N 0.855 121.286 120.400 0.052 0.000 1.988 87 K HA -0.221 4.100 4.320 0.001 0.000 0.221 87 K C 2.202 178.826 176.600 0.041 0.000 1.053 87 K CA 1.470 57.780 56.287 0.038 0.000 0.959 87 K CB -1.511 31.024 32.500 0.058 0.000 0.728 87 K HN 0.223 nan 8.250 nan 0.000 0.447 88 Y N 1.628 121.916 120.300 -0.018 0.000 2.102 88 Y HA -0.200 4.350 4.550 0.000 0.000 0.280 88 Y C 1.944 177.822 175.900 -0.037 0.000 1.178 88 Y CA 1.652 59.740 58.100 -0.019 0.000 1.146 88 Y CB -0.455 38.005 38.460 0.000 0.000 0.968 88 Y HN 0.018 nan 8.280 nan 0.000 0.504 89 L N 0.295 121.458 121.223 -0.099 0.000 2.650 89 L HA -0.104 4.237 4.340 0.001 0.000 0.235 89 L C 1.014 177.772 176.870 -0.186 0.000 1.149 89 L CA 0.011 54.735 54.840 -0.194 0.000 0.887 89 L CB -0.236 41.825 42.059 0.002 0.000 1.021 89 L HN 0.403 nan 8.230 nan 0.000 0.441 90 I N -1.631 118.826 120.570 -0.189 0.000 3.718 90 I HA -0.007 4.163 4.170 0.001 0.000 0.297 90 I C 2.319 178.277 176.117 -0.264 0.000 1.220 90 I CA 0.584 61.782 61.300 -0.170 0.000 1.381 90 I CB -0.719 37.218 38.000 -0.105 0.000 1.238 90 I HN 0.132 nan 8.210 nan 0.000 0.448 91 R N 1.363 121.678 120.500 -0.310 0.000 2.152 91 R HA -0.135 4.205 4.340 0.001 0.000 0.232 91 R C 2.191 177.988 176.300 -0.838 0.000 1.117 91 R CA 1.266 57.096 56.100 -0.450 0.000 0.981 91 R CB -0.049 30.064 30.300 -0.313 0.000 0.870 91 R HN 0.131 nan 8.270 nan 0.000 0.451 92 R N -0.522 119.599 120.500 -0.631 0.000 2.297 92 R HA 0.044 4.384 4.340 0.001 0.000 0.197 92 R C 1.582 177.696 176.300 -0.309 0.000 0.943 92 R CA 0.587 56.373 56.100 -0.523 0.000 1.038 92 R CB 0.320 30.348 30.300 -0.453 0.000 0.957 92 R HN 0.213 nan 8.270 nan 0.000 0.484 93 Q N -0.498 119.123 119.800 -0.299 0.000 2.373 93 Q HA 0.066 4.407 4.340 0.001 0.000 0.210 93 Q C 0.868 176.788 176.000 -0.133 0.000 0.913 93 Q CA 0.354 56.062 55.803 -0.158 0.000 0.911 93 Q CB 0.439 29.102 28.738 -0.125 0.000 1.040 93 Q HN 0.432 nan 8.270 nan 0.000 0.521 94 N N 0.578 119.146 118.700 -0.221 0.000 2.084 94 N HA -0.169 4.571 4.740 0.001 0.000 0.190 94 N C 1.637 177.147 175.510 -0.001 0.000 1.030 94 N CA 1.109 54.083 53.050 -0.126 0.000 0.849 94 N CB -0.603 37.783 38.487 -0.167 0.000 1.012 94 N HN 0.233 nan 8.380 nan 0.000 0.423 95 Y N 1.905 122.182 120.300 -0.039 0.000 2.172 95 Y HA -0.254 4.296 4.550 0.001 0.000 0.280 95 Y C 2.504 178.388 175.900 -0.027 0.000 1.209 95 Y CA 0.876 58.956 58.100 -0.033 0.000 1.171 95 Y CB -1.109 37.325 38.460 -0.043 0.000 0.965 95 Y HN 0.341 nan 8.280 nan 0.000 0.520 96 E N -0.121 120.153 120.200 0.124 0.000 2.097 96 E HA -0.196 4.154 4.350 0.001 0.000 0.196 96 E C 1.597 178.225 176.600 0.046 0.000 1.000 96 E CA 1.847 58.284 56.400 0.061 0.000 0.804 96 E CB -0.128 29.587 29.700 0.026 0.000 0.740 96 E HN 0.427 nan 8.360 nan 0.000 0.454 97 S N 0.018 115.743 115.700 0.043 0.000 2.575 97 S HA 0.158 4.628 4.470 0.001 0.000 0.215 97 S C 1.308 175.932 174.600 0.040 0.000 0.966 97 S CA -0.081 58.137 58.200 0.031 0.000 0.911 97 S CB 0.250 63.460 63.200 0.017 0.000 0.780 97 S HN 0.266 nan 8.310 nan 0.000 0.514 98 L N 1.917 123.179 121.223 0.064 0.000 2.653 98 L HA 0.201 4.542 4.340 0.001 0.000 0.231 98 L C 1.182 178.071 176.870 0.032 0.000 1.153 98 L CA -0.238 54.638 54.840 0.060 0.000 0.933 98 L CB -0.444 41.679 42.059 0.107 0.000 1.175 98 L HN 0.279 nan 8.230 nan 0.000 0.473 99 S N -0.136 115.578 115.700 0.025 0.000 2.414 99 S HA 0.402 4.872 4.470 0.001 0.000 0.267 99 S C 0.309 174.913 174.600 0.007 0.000 1.165 99 S CA -0.599 57.606 58.200 0.009 0.000 1.028 99 S CB 0.808 64.013 63.200 0.008 0.000 1.154 99 S HN 0.185 nan 8.310 nan 0.000 0.472 100 K N 0.295 120.697 120.400 0.003 0.000 3.439 100 K HA 0.578 4.898 4.320 0.001 0.000 0.170 100 K C -0.249 176.352 176.600 0.001 0.000 1.035 100 K CA -0.072 56.217 56.287 0.002 0.000 0.794 100 K CB 0.930 33.431 32.500 0.000 0.000 0.795 100 K HN 0.836 nan 8.250 nan 0.000 0.519 101 R N 0.000 120.502 120.500 0.003 0.000 2.786 101 R HA 0.000 4.340 4.340 0.001 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