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 1n36_1_Q DATA FIRST_RESID 2 DATA SEQUENCE PKKVLTGVVV SDKMQKTVTV LVERQFPHPL YGKVIKRSKK YLAHDPEEKY DATA SEQUENCE KLGDVVEIIE SRPISKRKRF RVLRLVESGR MDLVEKYLIR RQNYQSLSKR DATA SEQUENCE GGKA 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 0.000 177.290 177.300 -0.017 0.000 1.155 2 P CA 0.000 63.093 63.100 -0.012 0.000 0.800 2 P CB 0.000 31.696 31.700 -0.006 0.000 0.726 3 K N 1.591 121.976 120.400 -0.026 0.000 2.453 3 K HA 0.135 4.455 4.320 -0.000 0.000 0.280 3 K C 0.515 177.098 176.600 -0.028 0.000 1.045 3 K CA -0.338 55.922 56.287 -0.044 0.000 1.059 3 K CB 0.850 33.316 32.500 -0.056 0.000 0.901 3 K HN 0.148 nan 8.250 nan 0.000 0.475 4 K N 2.292 122.679 120.400 -0.021 0.000 2.524 4 K HA -0.004 4.316 4.320 -0.000 0.000 0.279 4 K C -0.730 175.899 176.600 0.048 0.000 0.993 4 K CA 0.176 56.481 56.287 0.030 0.000 1.030 4 K CB 0.504 33.062 32.500 0.096 0.000 0.891 4 K HN 0.334 nan 8.250 nan 0.000 0.488 5 V N 5.558 125.494 119.914 0.037 0.000 2.864 5 V HA 0.603 4.723 4.120 -0.000 0.000 0.314 5 V C -0.558 175.527 176.094 -0.015 0.000 1.073 5 V CA -1.005 61.308 62.300 0.021 0.000 0.956 5 V CB 1.683 33.505 31.823 -0.001 0.000 1.023 5 V HN 0.695 nan 8.190 nan 0.000 0.435 6 L N 1.790 122.977 121.223 -0.060 0.000 2.565 6 L HA 0.416 4.756 4.340 -0.000 0.000 0.261 6 L C -0.564 176.215 176.870 -0.152 0.000 0.932 6 L CA -0.215 54.539 54.840 -0.143 0.000 0.878 6 L CB 2.817 44.694 42.059 -0.303 0.000 1.333 6 L HN 0.615 nan 8.230 nan 0.000 0.409 7 T N 1.546 116.027 114.554 -0.123 0.000 2.882 7 T HA 0.754 5.104 4.350 -0.000 0.000 0.287 7 T C 0.218 174.839 174.700 -0.131 0.000 0.992 7 T CA -0.014 62.023 62.100 -0.103 0.000 1.076 7 T CB 1.714 70.544 68.868 -0.064 0.000 0.961 7 T HN 0.831 nan 8.240 nan 0.000 0.490 8 G N 0.740 109.467 108.800 -0.123 0.000 2.561 8 G HA2 0.567 4.527 3.960 -0.000 0.000 0.310 8 G HA3 0.567 4.527 3.960 -0.000 0.000 0.310 8 G C -1.749 173.095 174.900 -0.093 0.000 1.292 8 G CA -0.544 44.484 45.100 -0.120 0.000 0.811 8 G HN 0.698 nan 8.290 nan 0.000 0.482 9 V N -0.424 119.435 119.914 -0.092 0.000 2.960 9 V HA 0.524 4.644 4.120 -0.000 0.000 0.315 9 V C 0.206 176.246 176.094 -0.089 0.000 1.087 9 V CA -0.694 61.560 62.300 -0.076 0.000 0.982 9 V CB 2.039 33.824 31.823 -0.064 0.000 1.039 9 V HN 0.664 nan 8.190 nan 0.000 0.437 10 V N 3.266 123.145 119.914 -0.058 0.000 2.056 10 V HA 0.033 4.153 4.120 -0.000 0.000 0.267 10 V C 1.460 177.523 176.094 -0.052 0.000 1.535 10 V CA 0.454 62.726 62.300 -0.047 0.000 1.475 10 V CB 0.236 32.060 31.823 0.001 0.000 1.441 10 V HN 0.856 nan 8.190 nan 0.000 0.500 11 V N -0.429 119.410 119.914 -0.125 0.000 2.546 11 V HA -0.054 4.066 4.120 -0.000 0.000 0.254 11 V C 0.887 176.965 176.094 -0.027 0.000 1.076 11 V CA 1.819 64.029 62.300 -0.150 0.000 1.087 11 V CB -0.031 31.451 31.823 -0.569 0.000 0.674 11 V HN 0.640 nan 8.190 nan 0.000 0.470 12 S N -0.686 114.996 115.700 -0.030 0.000 2.548 12 S HA 0.505 4.974 4.470 -0.000 0.000 0.278 12 S C -1.981 172.633 174.600 0.023 0.000 1.150 12 S CA -0.497 57.720 58.200 0.028 0.000 0.907 12 S CB 1.763 65.006 63.200 0.073 0.000 1.108 12 S HN 0.724 nan 8.310 nan 0.000 0.459 13 D N 2.089 122.509 120.400 0.033 0.000 2.964 13 D HA 0.544 5.184 4.640 -0.000 0.000 0.234 13 D C -0.411 175.909 176.300 0.033 0.000 1.223 13 D CA -0.380 53.640 54.000 0.033 0.000 0.889 13 D CB 1.627 42.448 40.800 0.035 0.000 1.609 13 D HN 0.595 nan 8.370 nan 0.000 0.523 14 K N 2.691 123.110 120.400 0.032 0.000 2.338 14 K HA 0.084 4.404 4.320 -0.000 0.000 0.127 14 K C -0.702 175.916 176.600 0.030 0.000 1.697 14 K CA -0.138 56.167 56.287 0.029 0.000 1.017 14 K CB 0.021 32.539 32.500 0.031 0.000 1.704 14 K HN 0.439 nan 8.250 nan 0.000 0.384 15 M N 0.623 120.243 119.600 0.033 0.000 2.840 15 M HA 0.366 4.846 4.480 -0.000 0.000 0.283 15 M C -0.644 175.679 176.300 0.038 0.000 1.136 15 M CA -0.755 54.566 55.300 0.036 0.000 0.857 15 M CB 1.906 34.530 32.600 0.040 0.000 1.644 15 M HN -0.045 nan 8.290 nan 0.000 0.520 16 Q N 1.058 120.884 119.800 0.044 0.000 2.360 16 Q HA 0.214 4.554 4.340 -0.000 0.000 0.254 16 Q C -0.507 175.534 176.000 0.068 0.000 0.975 16 Q CA 0.079 55.911 55.803 0.048 0.000 0.912 16 Q CB 0.862 29.627 28.738 0.045 0.000 1.212 16 Q HN 0.547 nan 8.270 nan 0.000 0.452 17 K N -0.386 120.051 120.400 0.062 0.000 3.548 17 K HA -0.210 4.110 4.320 -0.000 0.000 0.310 17 K C -0.095 176.552 176.600 0.078 0.000 1.282 17 K CA 1.510 57.839 56.287 0.070 0.000 1.008 17 K CB -1.314 31.261 32.500 0.124 0.000 1.265 17 K HN 0.536 nan 8.250 nan 0.000 0.430 18 T N 0.296 114.904 114.554 0.090 0.000 2.949 18 T HA 0.666 5.016 4.350 -0.000 0.000 0.287 18 T C -0.065 174.669 174.700 0.057 0.000 1.034 18 T CA -0.314 61.843 62.100 0.096 0.000 1.018 18 T CB 2.383 71.318 68.868 0.112 0.000 1.135 18 T HN 0.191 nan 8.240 nan 0.000 0.532 19 V N -1.633 118.309 119.914 0.045 0.000 3.114 19 V HA 0.800 4.920 4.120 -0.000 0.000 0.308 19 V C -0.547 175.550 176.094 0.004 0.000 1.168 19 V CA -1.167 61.147 62.300 0.023 0.000 1.015 19 V CB 1.629 33.461 31.823 0.014 0.000 1.050 19 V HN 0.923 nan 8.190 nan 0.000 0.433 20 T N 1.447 115.992 114.554 -0.014 0.000 2.845 20 T HA 0.762 5.112 4.350 -0.000 0.000 0.288 20 T C -0.337 174.313 174.700 -0.082 0.000 0.980 20 T CA -0.548 61.524 62.100 -0.046 0.000 1.071 20 T CB 1.394 70.228 68.868 -0.057 0.000 0.941 20 T HN 0.922 nan 8.240 nan 0.000 0.487 21 V N 3.573 123.437 119.914 -0.083 0.000 2.623 21 V HA 0.413 4.533 4.120 -0.000 0.000 0.304 21 V C -0.595 175.448 176.094 -0.084 0.000 1.054 21 V CA -0.990 61.253 62.300 -0.095 0.000 0.882 21 V CB 1.860 33.629 31.823 -0.091 0.000 1.002 21 V HN 0.741 nan 8.190 nan 0.000 0.424 22 L N 5.430 126.569 121.223 -0.140 0.000 2.334 22 L HA 0.704 5.044 4.340 -0.000 0.000 0.277 22 L C -0.230 176.605 176.870 -0.058 0.000 1.075 22 L CA 0.249 55.017 54.840 -0.119 0.000 0.804 22 L CB 1.680 43.625 42.059 -0.189 0.000 1.174 22 L HN 0.487 nan 8.230 nan 0.000 0.438 23 V N 4.955 124.872 119.914 0.004 0.000 2.558 23 V HA 0.257 4.377 4.120 -0.000 0.000 0.261 23 V C 0.050 176.161 176.094 0.028 0.000 0.958 23 V CA -0.813 61.476 62.300 -0.018 0.000 0.852 23 V CB 0.670 32.448 31.823 -0.075 0.000 1.067 23 V HN 0.814 nan 8.190 nan 0.000 0.468 24 E N 2.722 122.931 120.200 0.014 0.000 2.468 24 E HA 0.313 4.663 4.350 -0.000 0.000 0.263 24 E C 0.231 176.865 176.600 0.056 0.000 1.192 24 E CA 0.038 56.461 56.400 0.038 0.000 1.016 24 E CB 0.906 30.619 29.700 0.022 0.000 0.980 24 E HN 0.550 nan 8.360 nan 0.000 0.467 25 R N 0.319 120.868 120.500 0.082 0.000 2.633 25 R HA 0.102 4.442 4.340 -0.000 0.000 0.255 25 R C -1.620 174.762 176.300 0.137 0.000 1.106 25 R CA -0.285 55.891 56.100 0.126 0.000 0.959 25 R CB 1.158 31.566 30.300 0.181 0.000 1.259 25 R HN 0.518 nan 8.270 nan 0.000 0.453 26 Q N 3.243 123.117 119.800 0.124 0.000 2.351 26 Q HA 0.696 5.036 4.340 -0.000 0.000 0.273 26 Q C -1.232 174.866 176.000 0.163 0.000 1.077 26 Q CA -0.920 54.892 55.803 0.016 0.000 0.843 26 Q CB 2.561 31.290 28.738 -0.014 0.000 1.367 26 Q HN 0.528 nan 8.270 nan 0.000 0.449 27 F N -2.443 117.519 119.950 0.020 0.000 2.767 27 F HA 0.382 4.909 4.527 -0.000 0.000 0.317 27 F C -3.176 172.639 175.800 0.026 0.000 1.119 27 F CA -2.168 55.842 58.000 0.016 0.000 0.971 27 F CB 0.317 39.320 39.000 0.005 0.000 1.251 27 F HN 0.256 nan 8.300 nan 0.000 0.450 28 P HA -0.014 nan 4.420 nan 0.000 0.268 28 P C -0.448 176.975 177.300 0.205 0.000 1.204 28 P CA 0.341 63.513 63.100 0.119 0.000 0.768 28 P CB 0.566 32.346 31.700 0.133 0.000 0.842 29 H N 6.327 125.428 119.070 0.053 0.000 3.034 29 H HA 0.003 4.559 4.556 -0.000 0.000 0.324 29 H C -1.029 174.366 175.328 0.112 0.000 1.015 29 H CA -0.975 55.140 56.048 0.111 0.000 1.429 29 H CB 0.633 30.458 29.762 0.105 0.000 1.429 29 H HN 0.318 nan 8.280 nan 0.000 0.585 30 P HA -0.191 nan 4.420 nan 0.000 0.218 30 P C 1.195 178.562 177.300 0.113 0.000 1.146 30 P CA 1.132 64.272 63.100 0.067 0.000 0.813 30 P CB 0.521 32.196 31.700 -0.041 0.000 0.778 31 L N -3.339 118.058 121.223 0.290 0.000 2.758 31 L HA 0.291 4.631 4.340 -0.000 0.000 0.234 31 L C 1.749 178.465 176.870 -0.257 0.000 1.049 31 L CA 0.554 55.343 54.840 -0.084 0.000 0.908 31 L CB -0.562 41.277 42.059 -0.367 0.000 1.362 31 L HN -0.288 nan 8.230 nan 0.000 0.499 32 Y N 0.257 120.506 120.300 -0.085 0.000 2.495 32 Y HA 0.395 4.945 4.550 -0.000 0.000 0.293 32 Y C 1.921 177.769 175.900 -0.086 0.000 1.186 32 Y CA 0.162 58.094 58.100 -0.280 0.000 1.266 32 Y CB 0.091 38.145 38.460 -0.675 0.000 1.101 32 Y HN 0.338 nan 8.280 nan 0.000 0.517 33 G N 1.187 110.075 108.800 0.148 0.000 2.916 33 G HA2 -0.499 3.461 3.960 -0.000 0.000 0.234 33 G HA3 -0.499 3.461 3.960 -0.000 0.000 0.234 33 G C 0.801 175.764 174.900 0.105 0.000 1.147 33 G CA 1.111 46.284 45.100 0.122 0.000 0.788 33 G HN 0.514 nan 8.290 nan 0.000 0.536 34 K N 0.651 121.104 120.400 0.089 0.000 2.455 34 K HA 0.352 4.672 4.320 -0.000 0.000 0.269 34 K C 0.085 176.702 176.600 0.027 0.000 0.972 34 K CA 0.251 56.565 56.287 0.044 0.000 0.938 34 K CB 0.620 33.135 32.500 0.025 0.000 0.931 34 K HN 0.486 nan 8.250 nan 0.000 0.507 35 V N 4.194 124.091 119.914 -0.029 0.000 2.320 35 V HA 0.211 4.331 4.120 -0.000 0.000 0.265 35 V C 0.324 176.301 176.094 -0.195 0.000 1.048 35 V CA -0.798 61.435 62.300 -0.112 0.000 0.865 35 V CB -0.674 31.104 31.823 -0.076 0.000 1.043 35 V HN 0.655 nan 8.190 nan 0.000 0.474 36 I N 1.940 122.292 120.570 -0.364 0.000 2.575 36 I HA 0.384 4.554 4.170 -0.000 0.000 0.285 36 I C 0.570 176.439 176.117 -0.414 0.000 1.085 36 I CA -0.233 60.854 61.300 -0.354 0.000 1.403 36 I CB 0.457 38.242 38.000 -0.358 0.000 1.409 36 I HN 0.436 nan 8.210 nan 0.000 0.557 37 K N 6.356 126.646 120.400 -0.184 0.000 2.385 37 K HA 0.299 4.619 4.320 -0.000 0.000 0.229 37 K C -0.215 176.378 176.600 -0.011 0.000 1.089 37 K CA -0.627 55.603 56.287 -0.096 0.000 1.060 37 K CB 0.346 32.820 32.500 -0.044 0.000 1.698 37 K HN 0.603 nan 8.250 nan 0.000 0.469 38 R N 0.119 120.647 120.500 0.046 0.000 2.738 38 R HA 0.280 4.620 4.340 -0.000 0.000 0.275 38 R C -0.371 176.003 176.300 0.123 0.000 1.121 38 R CA 0.289 56.471 56.100 0.137 0.000 1.207 38 R CB 0.801 31.272 30.300 0.284 0.000 1.141 38 R HN 0.373 nan 8.270 nan 0.000 0.571 39 S N -0.498 115.268 115.700 0.110 0.000 2.618 39 S HA 0.577 5.047 4.470 -0.000 0.000 0.277 39 S C -1.532 173.113 174.600 0.075 0.000 1.138 39 S CA -0.903 57.351 58.200 0.089 0.000 0.844 39 S CB 2.175 65.418 63.200 0.070 0.000 1.127 39 S HN 0.445 nan 8.310 nan 0.000 0.474 40 K N 1.080 121.525 120.400 0.076 0.000 2.550 40 K HA 0.327 4.647 4.320 -0.000 0.000 0.252 40 K C -1.821 174.781 176.600 0.003 0.000 0.943 40 K CA -0.519 55.773 56.287 0.008 0.000 0.806 40 K CB 1.296 33.782 32.500 -0.023 0.000 1.289 40 K HN 0.467 nan 8.250 nan 0.000 0.435 41 K N 3.860 124.193 120.400 -0.112 0.000 2.244 41 K HA 0.186 4.506 4.320 -0.000 0.000 0.263 41 K C -0.970 175.527 176.600 -0.173 0.000 1.103 41 K CA -0.475 55.754 56.287 -0.097 0.000 0.966 41 K CB 0.243 32.683 32.500 -0.099 0.000 1.429 41 K HN 0.343 nan 8.250 nan 0.000 0.434 42 Y N 1.342 121.514 120.300 -0.214 0.000 2.299 42 Y HA 0.178 4.728 4.550 -0.000 0.000 0.335 42 Y C 0.613 176.400 175.900 -0.188 0.000 1.287 42 Y CA -0.481 57.446 58.100 -0.289 0.000 1.424 42 Y CB 0.609 38.746 38.460 -0.538 0.000 1.326 42 Y HN 0.239 nan 8.280 nan 0.000 0.567 43 L N 2.414 123.643 121.223 0.010 0.000 2.345 43 L HA 0.617 4.957 4.340 -0.000 0.000 0.274 43 L C -0.326 176.608 176.870 0.107 0.000 0.999 43 L CA -0.815 54.052 54.840 0.045 0.000 0.849 43 L CB 0.964 43.054 42.059 0.050 0.000 1.220 43 L HN 0.715 nan 8.230 nan 0.000 0.422 44 A N 1.560 124.423 122.820 0.073 0.000 2.303 44 A HA 0.459 4.779 4.320 -0.000 0.000 0.317 44 A C -0.809 176.846 177.584 0.118 0.000 1.149 44 A CA -0.408 51.691 52.037 0.104 0.000 0.822 44 A CB 0.524 19.518 19.000 -0.009 0.000 1.131 44 A HN 0.753 nan 8.150 nan 0.000 0.493 45 H N 1.108 120.217 119.070 0.064 0.000 2.723 45 H HA 0.463 5.019 4.556 -0.000 0.000 0.294 45 H C -1.192 174.173 175.328 0.060 0.000 1.079 45 H CA -0.251 55.832 56.048 0.058 0.000 1.411 45 H CB 0.706 30.502 29.762 0.058 0.000 1.439 45 H HN 0.520 nan 8.280 nan 0.000 0.474 46 D N 6.134 126.306 120.400 -0.380 0.000 2.440 46 D HA 0.230 4.870 4.640 -0.000 0.000 0.239 46 D C -2.219 173.894 176.300 -0.313 0.000 1.084 46 D CA -2.479 51.374 54.000 -0.246 0.000 0.843 46 D CB 2.138 42.954 40.800 0.027 0.000 1.097 46 D HN 0.349 nan 8.370 nan 0.000 0.531 47 P HA -0.009 nan 4.420 nan 0.000 0.209 47 P C 0.628 177.910 177.300 -0.030 0.000 1.201 47 P CA 0.954 63.982 63.100 -0.120 0.000 0.911 47 P CB 0.032 31.703 31.700 -0.049 0.000 0.758 48 E N 0.286 120.470 120.200 -0.027 0.000 2.533 48 E HA -0.125 4.225 4.350 -0.000 0.000 0.201 48 E C -0.214 176.365 176.600 -0.034 0.000 1.097 48 E CA 0.321 56.705 56.400 -0.027 0.000 0.887 48 E CB -0.976 28.699 29.700 -0.043 0.000 0.855 48 E HN 0.148 nan 8.360 nan 0.000 0.540 49 E N 0.542 120.728 120.200 -0.022 0.000 2.360 49 E HA -0.281 4.069 4.350 -0.000 0.000 0.238 49 E C 0.670 177.245 176.600 -0.042 0.000 1.186 49 E CA 1.084 57.480 56.400 -0.007 0.000 0.719 49 E CB -1.078 28.622 29.700 -0.001 0.000 1.236 49 E HN 0.598 nan 8.360 nan 0.000 0.386 50 K N -0.268 120.069 120.400 -0.106 0.000 1.965 50 K HA -0.108 4.212 4.320 -0.000 0.000 0.214 50 K C 0.498 176.921 176.600 -0.296 0.000 1.042 50 K CA 0.971 57.089 56.287 -0.282 0.000 0.950 50 K CB -0.060 32.121 32.500 -0.533 0.000 0.733 50 K HN 0.088 nan 8.250 nan 0.000 0.441 51 Y N 2.025 122.306 120.300 -0.031 0.000 2.811 51 Y HA -0.046 4.504 4.550 -0.000 0.000 0.334 51 Y C 0.212 176.099 175.900 -0.022 0.000 1.247 51 Y CA 0.444 58.528 58.100 -0.026 0.000 1.526 51 Y CB 0.325 38.767 38.460 -0.031 0.000 1.284 51 Y HN 0.072 nan 8.280 nan 0.000 0.586 52 K N 2.435 122.886 120.400 0.085 0.000 2.395 52 K HA 0.430 4.750 4.320 -0.000 0.000 0.247 52 K C -1.006 175.622 176.600 0.046 0.000 0.973 52 K CA -1.333 54.983 56.287 0.048 0.000 0.828 52 K CB 2.155 34.663 32.500 0.015 0.000 1.272 52 K HN 0.481 nan 8.250 nan 0.000 0.439 53 L N 1.662 122.906 121.223 0.034 0.000 2.742 53 L HA -0.189 4.151 4.340 -0.000 0.000 0.297 53 L C 0.822 177.707 176.870 0.025 0.000 1.238 53 L CA 1.755 56.612 54.840 0.029 0.000 0.895 53 L CB -0.175 41.902 42.059 0.029 0.000 1.166 53 L HN 1.005 nan 8.230 nan 0.000 0.494 54 G N 2.642 111.454 108.800 0.020 0.000 2.256 54 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.272 54 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.272 54 G C -0.356 174.555 174.900 0.018 0.000 1.076 54 G CA -0.016 45.094 45.100 0.017 0.000 0.882 54 G HN 0.682 nan 8.290 nan 0.000 0.497 55 D N -0.767 119.645 120.400 0.021 0.000 2.481 55 D HA 0.546 5.186 4.640 -0.000 0.000 0.244 55 D C 0.401 176.711 176.300 0.015 0.000 1.057 55 D CA -0.332 53.689 54.000 0.035 0.000 0.848 55 D CB 2.328 43.176 40.800 0.080 0.000 1.388 55 D HN 0.079 nan 8.370 nan 0.000 0.475 56 V N 1.908 121.831 119.914 0.014 0.000 2.567 56 V HA 0.596 4.716 4.120 -0.000 0.000 0.289 56 V C 0.660 176.753 176.094 -0.002 0.000 1.049 56 V CA -0.354 61.942 62.300 -0.008 0.000 0.969 56 V CB 1.415 33.235 31.823 -0.005 0.000 0.995 56 V HN 0.490 nan 8.190 nan 0.000 0.471 57 V N 1.196 121.084 119.914 -0.044 0.000 3.156 57 V HA 0.693 4.813 4.120 -0.000 0.000 0.306 57 V C -1.171 174.858 176.094 -0.107 0.000 1.468 57 V CA -0.921 61.337 62.300 -0.072 0.000 1.047 57 V CB 2.266 33.994 31.823 -0.157 0.000 1.078 57 V HN 0.745 nan 8.190 nan 0.000 0.468 58 E N 0.702 120.820 120.200 -0.137 0.000 2.227 58 E HA 0.676 5.026 4.350 -0.000 0.000 0.268 58 E C -1.472 175.040 176.600 -0.146 0.000 0.907 58 E CA -0.838 55.490 56.400 -0.118 0.000 0.786 58 E CB 2.453 32.112 29.700 -0.069 0.000 1.191 58 E HN 0.555 nan 8.360 nan 0.000 0.411 59 I N 1.938 122.443 120.570 -0.108 0.000 2.846 59 I HA 0.483 4.653 4.170 -0.000 0.000 0.307 59 I C -0.190 175.983 176.117 0.094 0.000 1.053 59 I CA -0.901 60.377 61.300 -0.036 0.000 1.050 59 I CB 1.732 39.642 38.000 -0.150 0.000 1.239 59 I HN 0.471 nan 8.210 nan 0.000 0.439 60 I N 2.261 122.967 120.570 0.226 0.000 2.722 60 I HA 0.254 4.424 4.170 -0.000 0.000 0.295 60 I C -0.046 176.049 176.117 -0.036 0.000 1.161 60 I CA -0.463 60.913 61.300 0.126 0.000 1.032 60 I CB 2.305 40.320 38.000 0.025 0.000 1.244 60 I HN 0.717 nan 8.210 nan 0.000 0.421 61 E N 3.599 123.640 120.200 -0.266 0.000 2.437 61 E HA 0.186 4.536 4.350 -0.000 0.000 0.263 61 E C -0.811 175.529 176.600 -0.433 0.000 1.030 61 E CA 0.484 56.460 56.400 -0.706 0.000 0.934 61 E CB 0.760 30.242 29.700 -0.363 0.000 0.943 61 E HN 0.573 nan 8.360 nan 0.000 0.444 62 S N 2.130 117.554 115.700 -0.459 0.000 2.643 62 S HA 0.355 4.825 4.470 -0.000 0.000 0.270 62 S C -1.428 173.077 174.600 -0.159 0.000 1.166 62 S CA -1.066 57.002 58.200 -0.219 0.000 0.815 62 S CB 0.781 63.903 63.200 -0.129 0.000 1.139 62 S HN 0.575 nan 8.310 nan 0.000 0.472 63 R N 1.136 121.578 120.500 -0.096 0.000 2.389 63 R HA 0.426 4.766 4.340 -0.000 0.000 0.295 63 R C -2.667 173.592 176.300 -0.068 0.000 1.075 63 R CA -1.144 54.912 56.100 -0.073 0.000 1.005 63 R CB -0.872 29.396 30.300 -0.054 0.000 0.987 63 R HN 0.303 nan 8.270 nan 0.000 0.452 64 P HA -0.143 nan 4.420 nan 0.000 0.272 64 P C -0.111 177.154 177.300 -0.058 0.000 1.210 64 P CA 0.334 63.409 63.100 -0.042 0.000 0.789 64 P CB 0.317 31.997 31.700 -0.032 0.000 0.849 65 I N -1.716 118.823 120.570 -0.052 0.000 4.983 65 I HA 0.193 4.363 4.170 -0.000 0.000 0.346 65 I C 0.111 176.197 176.117 -0.052 0.000 1.261 65 I CA 0.653 61.893 61.300 -0.099 0.000 1.406 65 I CB 0.515 38.413 38.000 -0.170 0.000 1.529 65 I HN 0.350 nan 8.210 nan 0.000 0.524 66 S N 0.854 116.545 115.700 -0.016 0.000 2.714 66 S HA 0.293 4.763 4.470 -0.000 0.000 0.297 66 S C -1.207 173.403 174.600 0.016 0.000 0.993 66 S CA -1.023 57.177 58.200 0.001 0.000 0.844 66 S CB 0.556 63.762 63.200 0.010 0.000 1.043 66 S HN 0.248 nan 8.310 nan 0.000 0.457 67 K N 2.293 122.700 120.400 0.013 0.000 2.397 67 K HA 0.335 4.655 4.320 -0.000 0.000 0.265 67 K C 0.355 176.971 176.600 0.027 0.000 0.982 67 K CA 0.267 56.564 56.287 0.018 0.000 0.931 67 K CB 0.051 32.557 32.500 0.011 0.000 0.943 67 K HN 0.852 nan 8.250 nan 0.000 0.501 68 R N 0.595 121.112 120.500 0.029 0.000 3.205 68 R HA -0.218 4.121 4.340 -0.000 0.000 0.249 68 R C -1.411 174.918 176.300 0.049 0.000 0.937 68 R CA 1.782 57.898 56.100 0.026 0.000 0.641 68 R CB -1.613 28.695 30.300 0.014 0.000 1.114 68 R HN 0.868 nan 8.270 nan 0.000 0.451 69 K N 0.584 121.035 120.400 0.086 0.000 2.173 69 K HA 0.078 4.398 4.320 -0.000 0.000 0.323 69 K C -0.755 175.933 176.600 0.147 0.000 1.727 69 K CA -0.256 56.103 56.287 0.119 0.000 0.943 69 K CB -0.001 32.547 32.500 0.080 0.000 1.403 69 K HN 0.373 nan 8.250 nan 0.000 0.432 70 R N 1.808 122.472 120.500 0.273 0.000 2.616 70 R HA 0.326 4.666 4.340 -0.000 0.000 0.427 70 R C -0.691 175.681 176.300 0.120 0.000 1.030 70 R CA -0.083 56.123 56.100 0.177 0.000 1.133 70 R CB 0.465 30.816 30.300 0.085 0.000 1.444 70 R HN 0.150 nan 8.270 nan 0.000 0.578 71 F N -0.243 119.749 119.950 0.069 0.000 2.679 71 F HA 0.619 5.146 4.527 -0.000 0.000 0.341 71 F C 0.349 176.184 175.800 0.059 0.000 1.095 71 F CA -1.215 56.819 58.000 0.057 0.000 1.004 71 F CB 1.496 40.532 39.000 0.061 0.000 1.388 71 F HN -0.322 nan 8.300 nan 0.000 0.505 72 R N -0.389 120.251 120.500 0.234 0.000 2.764 72 R HA 0.573 4.913 4.340 -0.000 0.000 0.270 72 R C -1.918 174.368 176.300 -0.023 0.000 1.014 72 R CA -1.123 55.041 56.100 0.107 0.000 0.904 72 R CB 1.862 32.227 30.300 0.108 0.000 1.236 72 R HN 0.287 nan 8.270 nan 0.000 0.466 73 V N 2.552 122.369 119.914 -0.161 0.000 2.276 73 V HA 0.079 4.199 4.120 -0.000 0.000 0.249 73 V C 1.692 177.632 176.094 -0.257 0.000 1.160 73 V CA -0.041 61.998 62.300 -0.435 0.000 1.042 73 V CB 0.212 31.302 31.823 -1.222 0.000 1.224 73 V HN 0.707 nan 8.190 nan 0.000 0.496 74 L N 2.727 123.872 121.223 -0.130 0.000 2.261 74 L HA 0.029 4.369 4.340 -0.000 0.000 0.216 74 L C 1.192 178.068 176.870 0.010 0.000 1.114 74 L CA 1.451 56.272 54.840 -0.032 0.000 0.777 74 L CB 0.042 42.087 42.059 -0.023 0.000 0.910 74 L HN 0.786 nan 8.230 nan 0.000 0.440 75 R N -1.582 118.901 120.500 -0.028 0.000 3.012 75 R HA 0.188 4.528 4.340 -0.000 0.000 0.287 75 R C -2.135 174.260 176.300 0.159 0.000 0.990 75 R CA -0.790 55.381 56.100 0.119 0.000 0.839 75 R CB 0.282 30.622 30.300 0.067 0.000 1.317 75 R HN -0.124 nan 8.270 nan 0.000 0.518 76 L N 3.916 125.294 121.223 0.258 0.000 2.283 76 L HA 0.359 4.699 4.340 -0.000 0.000 0.281 76 L C 0.098 177.021 176.870 0.090 0.000 1.033 76 L CA 0.042 55.008 54.840 0.211 0.000 0.848 76 L CB 1.336 43.523 42.059 0.214 0.000 1.226 76 L HN 0.629 nan 8.230 nan 0.000 0.429 77 V N 3.582 123.526 119.914 0.051 0.000 2.343 77 V HA -0.088 4.032 4.120 -0.000 0.000 0.247 77 V C 0.799 176.907 176.094 0.023 0.000 1.051 77 V CA 1.830 64.145 62.300 0.025 0.000 1.036 77 V CB -0.940 30.886 31.823 0.005 0.000 0.654 77 V HN 0.943 nan 8.190 nan 0.000 0.451 78 E N -1.513 118.703 120.200 0.027 0.000 2.431 78 E HA 0.366 4.716 4.350 -0.000 0.000 0.287 78 E C -0.829 175.784 176.600 0.022 0.000 1.032 78 E CA -0.287 56.126 56.400 0.020 0.000 0.839 78 E CB 1.167 30.873 29.700 0.012 0.000 1.218 78 E HN -0.014 nan 8.360 nan 0.000 0.424 79 S N 1.596 117.307 115.700 0.017 0.000 2.713 79 S HA 0.727 5.197 4.470 -0.000 0.000 0.277 79 S C 0.519 175.126 174.600 0.011 0.000 1.168 79 S CA 0.616 58.826 58.200 0.016 0.000 0.994 79 S CB 0.663 63.868 63.200 0.009 0.000 1.054 79 S HN 1.574 nan 8.310 nan 0.000 0.555 80 G N 1.540 110.347 108.800 0.011 0.000 3.176 80 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.405 80 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.405 80 G C -0.120 174.786 174.900 0.010 0.000 0.496 80 G CA 0.579 45.684 45.100 0.009 0.000 1.094 80 G HN 1.594 nan 8.290 nan 0.000 0.527 81 R N 1.032 121.538 120.500 0.011 0.000 2.052 81 R HA -0.049 4.291 4.340 -0.000 0.000 0.161 81 R C 0.921 177.230 176.300 0.015 0.000 1.000 81 R CA 0.189 56.295 56.100 0.011 0.000 0.688 81 R CB -1.597 28.709 30.300 0.009 0.000 1.366 81 R HN 0.790 nan 8.270 nan 0.000 0.312 82 M N 0.026 119.636 119.600 0.018 0.000 2.691 82 M HA 0.042 4.522 4.480 -0.000 0.000 0.227 82 M C 0.823 177.140 176.300 0.028 0.000 1.120 82 M CA 0.884 56.199 55.300 0.026 0.000 1.034 82 M CB -0.872 31.745 32.600 0.028 0.000 1.675 82 M HN 0.421 nan 8.290 nan 0.000 0.514 83 D N 1.649 122.061 120.400 0.020 0.000 2.221 83 D HA -0.200 4.440 4.640 -0.000 0.000 0.204 83 D C 1.848 178.164 176.300 0.027 0.000 0.982 83 D CA 1.167 55.179 54.000 0.020 0.000 0.857 83 D CB -0.679 40.130 40.800 0.014 0.000 0.934 83 D HN 0.466 nan 8.370 nan 0.000 0.475 84 L N -0.044 121.197 121.223 0.028 0.000 2.162 84 L HA -0.033 4.307 4.340 -0.000 0.000 0.205 84 L C 2.777 179.686 176.870 0.065 0.000 1.086 84 L CA 0.284 55.145 54.840 0.035 0.000 0.778 84 L CB -0.219 41.850 42.059 0.018 0.000 0.928 84 L HN -0.049 nan 8.230 nan 0.000 0.446 85 V N -0.290 119.664 119.914 0.066 0.000 2.244 85 V HA -0.239 3.881 4.120 -0.000 0.000 0.244 85 V C 2.571 178.741 176.094 0.127 0.000 1.042 85 V CA 1.581 63.953 62.300 0.121 0.000 1.006 85 V CB -0.377 31.501 31.823 0.091 0.000 0.641 85 V HN 0.396 nan 8.190 nan 0.000 0.446 86 E N 0.322 120.561 120.200 0.065 0.000 2.113 86 E HA -0.313 4.037 4.350 -0.000 0.000 0.210 86 E C 2.248 178.863 176.600 0.024 0.000 1.040 86 E CA 2.006 58.425 56.400 0.032 0.000 0.847 86 E CB -0.268 29.444 29.700 0.020 0.000 0.755 86 E HN 0.577 nan 8.360 nan 0.000 0.459 87 K N -0.583 119.843 120.400 0.044 0.000 1.991 87 K HA -0.208 4.112 4.320 -0.000 0.000 0.212 87 K C 2.256 178.886 176.600 0.050 0.000 1.049 87 K CA 1.619 57.929 56.287 0.039 0.000 0.932 87 K CB -0.579 31.951 32.500 0.050 0.000 0.717 87 K HN 0.139 nan 8.250 nan 0.000 0.441 88 Y N 2.346 122.626 120.300 -0.034 0.000 1.993 88 Y HA -0.325 4.225 4.550 -0.000 0.000 0.267 88 Y C 1.873 177.726 175.900 -0.079 0.000 1.155 88 Y CA 1.616 59.684 58.100 -0.052 0.000 1.105 88 Y CB -0.847 37.588 38.460 -0.042 0.000 0.960 88 Y HN -0.020 nan 8.280 nan 0.000 0.486 89 L N -0.081 121.008 121.223 -0.224 0.000 2.058 89 L HA -0.371 3.969 4.340 -0.000 0.000 0.226 89 L C 2.580 179.258 176.870 -0.320 0.000 1.089 89 L CA 2.499 57.130 54.840 -0.347 0.000 0.799 89 L CB -1.085 40.913 42.059 -0.102 0.000 0.900 89 L HN 0.425 nan 8.230 nan 0.000 0.442 90 I N -1.158 119.305 120.570 -0.179 0.000 2.202 90 I HA -0.261 3.909 4.170 -0.000 0.000 0.242 90 I C 2.755 178.765 176.117 -0.178 0.000 1.091 90 I CA 0.983 62.200 61.300 -0.139 0.000 1.368 90 I CB -0.425 37.537 38.000 -0.064 0.000 1.058 90 I HN 0.205 nan 8.210 nan 0.000 0.410 91 R N 0.924 121.314 120.500 -0.182 0.000 2.168 91 R HA -0.235 4.105 4.340 -0.000 0.000 0.242 91 R C 2.391 178.428 176.300 -0.438 0.000 1.123 91 R CA 2.049 58.042 56.100 -0.179 0.000 0.928 91 R CB -0.402 29.824 30.300 -0.122 0.000 0.873 91 R HN 0.334 nan 8.270 nan 0.000 0.434 92 R N 0.109 120.160 120.500 -0.748 0.000 2.285 92 R HA -0.127 4.213 4.340 -0.000 0.000 0.213 92 R C 2.187 178.183 176.300 -0.505 0.000 1.068 92 R CA 0.863 56.306 56.100 -1.096 0.000 1.004 92 R CB -0.076 29.692 30.300 -0.886 0.000 0.873 92 R HN 0.253 nan 8.270 nan 0.000 0.467 93 Q N 1.578 121.197 119.800 -0.302 0.000 1.967 93 Q HA -0.154 4.186 4.340 -0.000 0.000 0.202 93 Q C 1.219 177.204 176.000 -0.024 0.000 0.985 93 Q CA 2.005 57.727 55.803 -0.136 0.000 0.839 93 Q CB -0.287 28.387 28.738 -0.107 0.000 0.906 93 Q HN 0.345 nan 8.270 nan 0.000 0.423 94 N N -1.149 117.562 118.700 0.019 0.000 2.023 94 N HA -0.266 4.474 4.740 -0.000 0.000 0.200 94 N C 0.841 176.450 175.510 0.166 0.000 1.048 94 N CA 1.218 54.320 53.050 0.086 0.000 0.872 94 N CB -0.532 38.019 38.487 0.107 0.000 1.070 94 N HN 0.125 nan 8.380 nan 0.000 0.441 95 Y N 1.395 121.675 120.300 -0.033 0.000 1.327 95 Y HA -0.460 4.090 4.550 -0.000 0.000 0.085 95 Y C 2.543 178.430 175.900 -0.022 0.000 0.599 95 Y CA 1.831 59.915 58.100 -0.028 0.000 0.263 95 Y CB -1.435 37.003 38.460 -0.037 0.000 0.530 95 Y HN 0.339 nan 8.280 nan 0.000 0.813 96 Q N 0.021 119.946 119.800 0.209 0.000 2.342 96 Q HA -0.321 4.019 4.340 -0.000 0.000 0.219 96 Q C 1.730 177.757 176.000 0.046 0.000 1.030 96 Q CA 3.038 58.895 55.803 0.090 0.000 0.982 96 Q CB -1.273 27.509 28.738 0.072 0.000 1.014 96 Q HN 0.662 nan 8.270 nan 0.000 0.420 97 S N 1.380 117.109 115.700 0.049 0.000 2.345 97 S HA -0.017 4.453 4.470 -0.000 0.000 0.219 97 S C 1.411 176.017 174.600 0.011 0.000 1.031 97 S CA 0.929 59.144 58.200 0.026 0.000 0.984 97 S CB -0.495 62.721 63.200 0.026 0.000 0.874 97 S HN 0.644 nan 8.310 nan 0.000 0.451 98 L N 2.264 123.491 121.223 0.007 0.000 2.679 98 L HA 0.325 4.665 4.340 -0.000 0.000 0.241 98 L C 0.939 177.789 176.870 -0.034 0.000 1.441 98 L CA -0.167 54.663 54.840 -0.016 0.000 1.181 98 L CB -0.777 41.266 42.059 -0.027 0.000 1.451 98 L HN 0.196 nan 8.230 nan 0.000 0.446 99 S N 0.303 115.990 115.700 -0.021 0.000 2.748 99 S HA 0.236 4.706 4.470 -0.000 0.000 0.241 99 S C 1.323 175.912 174.600 -0.018 0.000 1.064 99 S CA -0.314 57.871 58.200 -0.024 0.000 0.892 99 S CB 0.150 63.342 63.200 -0.013 0.000 0.810 99 S HN 0.600 nan 8.310 nan 0.000 0.555 100 K N -0.366 120.027 120.400 -0.012 0.000 2.582 100 K HA 0.413 4.733 4.320 -0.000 0.000 0.204 100 K C 0.805 177.401 176.600 -0.007 0.000 1.221 100 K CA -0.109 56.172 56.287 -0.009 0.000 1.048 100 K CB 1.051 33.547 32.500 -0.007 0.000 1.011 100 K HN 0.143 nan 8.250 nan 0.000 0.597 101 R N -0.007 120.489 120.500 -0.006 0.000 2.702 101 R HA 0.129 4.469 4.340 -0.000 0.000 0.223 101 R C -0.107 176.191 176.300 -0.003 0.000 0.953 101 R CA 0.541 56.639 56.100 -0.004 0.000 1.068 101 R CB 1.861 32.160 30.300 -0.001 0.000 1.600 101 R HN 0.219 nan 8.270 nan 0.000 0.602 102 G N -0.006 108.792 108.800 -0.004 0.000 2.617 102 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.686 102 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.686 102 G C 0.267 175.172 174.900 0.007 0.000 1.214 102 G CA -0.691 44.408 45.100 -0.001 0.000 0.796 102 G HN 0.281 nan 8.290 nan 0.000 0.654 103 G N 0.342 109.151 108.800 0.014 0.000 2.226 103 G HA2 0.483 4.443 3.960 -0.000 0.000 0.166 103 G HA3 0.483 4.443 3.960 -0.000 0.000 0.166 103 G C 0.510 175.422 174.900 0.020 0.000 1.629 103 G CA 2.203 47.321 45.100 0.029 0.000 1.008 103 G HN 1.667 nan 8.290 nan 0.000 0.410 104 K N -3.779 116.632 120.400 0.019 0.000 2.842 104 K HA 0.594 4.914 4.320 -0.000 0.000 0.293 104 K C -1.175 175.430 176.600 0.009 0.000 1.068 104 K CA 0.269 56.563 56.287 0.011 0.000 0.827 104 K CB 0.720 33.225 32.500 0.008 0.000 1.524 104 K HN 1.485 nan 8.250 nan 0.000 0.368 105 A N 0.000 122.823 122.820 0.005 0.000 2.254 105 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 105 A CA 0.000 52.039 52.037 0.003 0.000 0.836 105 A CB 0.000 19.003 19.000 0.005 0.000 0.831 105 A HN 0.000 nan 8.150 nan 0.000 0.486