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 2hgp_1_T 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 0.000 177.301 177.300 0.002 0.000 1.155 2 P CA 0.000 63.099 63.100 -0.001 0.000 0.800 2 P CB 0.000 31.699 31.700 -0.002 0.000 0.726 3 K N 0.877 121.275 120.400 -0.003 0.000 1.964 3 K HA 0.023 4.343 4.320 -0.000 0.000 0.206 3 K C 0.510 177.126 176.600 0.027 0.000 1.151 3 K CA 0.069 56.356 56.287 -0.000 0.000 1.269 3 K CB -0.437 32.053 32.500 -0.018 0.000 1.112 3 K HN 0.260 nan 8.250 nan 0.000 0.231 4 K N 0.937 121.361 120.400 0.040 0.000 2.570 4 K HA -0.097 4.223 4.320 -0.000 0.000 0.274 4 K C -0.284 176.349 176.600 0.054 0.000 0.967 4 K CA 0.589 56.898 56.287 0.037 0.000 0.963 4 K CB 0.424 32.945 32.500 0.035 0.000 0.883 4 K HN 0.139 nan 8.250 nan 0.000 0.519 5 V N 1.886 121.801 119.914 0.002 0.000 3.301 5 V HA 0.581 4.701 4.120 -0.000 0.000 0.291 5 V C -1.408 174.644 176.094 -0.069 0.000 1.549 5 V CA -0.321 61.970 62.300 -0.015 0.000 1.061 5 V CB 1.549 33.373 31.823 0.003 0.000 1.154 5 V HN 1.018 nan 8.190 nan 0.000 0.466 6 L N -1.421 119.748 121.223 -0.090 0.000 3.199 6 L HA 0.801 5.141 4.340 -0.000 0.000 0.300 6 L C -0.811 175.994 176.870 -0.108 0.000 0.915 6 L CA -0.391 54.391 54.840 -0.097 0.000 1.051 6 L CB 0.883 42.868 42.059 -0.123 0.000 1.631 6 L HN 0.611 nan 8.230 nan 0.000 0.369 7 T N -1.185 113.311 114.554 -0.097 0.000 2.901 7 T HA 0.962 5.312 4.350 -0.000 0.000 0.293 7 T C -0.215 174.429 174.700 -0.093 0.000 1.084 7 T CA 0.007 62.051 62.100 -0.093 0.000 1.008 7 T CB 1.948 70.780 68.868 -0.061 0.000 1.170 7 T HN 1.304 nan 8.240 nan 0.000 0.509 8 G N -0.248 108.497 108.800 -0.092 0.000 2.694 8 G HA2 0.521 4.481 3.960 -0.000 0.000 0.246 8 G HA3 0.521 4.481 3.960 -0.000 0.000 0.246 8 G C -1.507 173.350 174.900 -0.072 0.000 1.205 8 G CA -0.248 44.805 45.100 -0.079 0.000 0.891 8 G HN 0.747 nan 8.290 nan 0.000 0.515 9 V N 1.238 121.109 119.914 -0.073 0.000 2.383 9 V HA 0.571 4.691 4.120 -0.000 0.000 0.275 9 V C 0.226 176.265 176.094 -0.093 0.000 1.036 9 V CA -0.604 61.656 62.300 -0.067 0.000 0.889 9 V CB 0.821 32.612 31.823 -0.053 0.000 0.985 9 V HN 0.596 nan 8.190 nan 0.000 0.459 10 V N 7.718 127.586 119.914 -0.078 0.000 2.617 10 V HA 0.007 4.127 4.120 -0.000 0.000 0.304 10 V C 1.135 177.177 176.094 -0.087 0.000 1.040 10 V CA 0.895 63.145 62.300 -0.082 0.000 1.149 10 V CB 1.299 33.102 31.823 -0.033 0.000 0.914 10 V HN 0.855 nan 8.190 nan 0.000 0.487 11 V N 3.341 123.184 119.914 -0.118 0.000 2.788 11 V HA 0.241 4.361 4.120 -0.000 0.000 0.241 11 V C 0.603 176.641 176.094 -0.093 0.000 1.083 11 V CA 1.206 63.408 62.300 -0.163 0.000 1.103 11 V CB 0.713 32.380 31.823 -0.259 0.000 0.800 11 V HN 0.945 nan 8.190 nan 0.000 0.476 12 S N -0.248 115.417 115.700 -0.059 0.000 2.678 12 S HA 0.098 4.568 4.470 -0.000 0.000 0.290 12 S C -0.131 174.466 174.600 -0.005 0.000 1.047 12 S CA -0.031 58.157 58.200 -0.020 0.000 0.851 12 S CB 1.166 64.357 63.200 -0.015 0.000 1.058 12 S HN 0.395 nan 8.310 nan 0.000 0.451 13 D N 3.067 123.476 120.400 0.015 0.000 2.091 13 D HA -0.041 4.599 4.640 -0.000 0.000 0.199 13 D C 1.126 177.442 176.300 0.026 0.000 0.980 13 D CA 1.021 55.038 54.000 0.028 0.000 0.831 13 D CB -0.746 40.075 40.800 0.035 0.000 0.987 13 D HN 0.765 nan 8.370 nan 0.000 0.460 14 K N -0.220 120.193 120.400 0.022 0.000 1.967 14 K HA -0.310 4.010 4.320 -0.000 0.000 0.106 14 K C 0.517 177.132 176.600 0.025 0.000 1.155 14 K CA 1.599 57.898 56.287 0.021 0.000 0.468 14 K CB -1.188 31.321 32.500 0.015 0.000 0.548 14 K HN 0.118 nan 8.250 nan 0.000 0.984 15 M N 1.961 121.575 119.600 0.023 0.000 2.099 15 M HA -0.217 4.263 4.480 -0.000 0.000 0.389 15 M C -0.098 176.223 176.300 0.036 0.000 1.026 15 M CA 1.244 56.560 55.300 0.027 0.000 0.747 15 M CB -0.028 32.589 32.600 0.028 0.000 1.724 15 M HN 0.136 nan 8.290 nan 0.000 0.507 16 Q N 5.445 125.263 119.800 0.031 0.000 2.442 16 Q HA -0.072 4.268 4.340 -0.000 0.000 0.244 16 Q C 0.308 176.338 176.000 0.051 0.000 1.302 16 Q CA 0.077 55.901 55.803 0.034 0.000 0.889 16 Q CB 0.013 28.763 28.738 0.021 0.000 1.578 16 Q HN 0.517 nan 8.270 nan 0.000 0.526 17 K N -1.976 118.470 120.400 0.077 0.000 3.448 17 K HA -0.112 4.208 4.320 -0.000 0.000 0.292 17 K C 0.115 176.830 176.600 0.191 0.000 0.847 17 K CA 1.478 57.847 56.287 0.137 0.000 1.278 17 K CB -1.861 30.723 32.500 0.140 0.000 1.266 17 K HN 0.618 nan 8.250 nan 0.000 0.523 18 T N 1.679 116.312 114.554 0.131 0.000 2.828 18 T HA 0.502 4.852 4.350 -0.000 0.000 0.290 18 T C 0.594 175.342 174.700 0.080 0.000 1.019 18 T CA -0.125 62.052 62.100 0.127 0.000 1.031 18 T CB 1.790 70.704 68.868 0.077 0.000 1.001 18 T HN 0.206 nan 8.240 nan 0.000 0.531 19 V N -1.200 118.746 119.914 0.054 0.000 2.668 19 V HA 0.618 4.738 4.120 -0.000 0.000 0.304 19 V C 0.172 176.252 176.094 -0.024 0.000 1.071 19 V CA -1.266 61.038 62.300 0.007 0.000 0.894 19 V CB 0.993 32.806 31.823 -0.016 0.000 1.008 19 V HN 1.080 nan 8.190 nan 0.000 0.425 20 T N 2.092 116.622 114.554 -0.040 0.000 2.799 20 T HA 0.639 4.989 4.350 -0.000 0.000 0.296 20 T C -0.072 174.566 174.700 -0.104 0.000 0.947 20 T CA 0.048 62.105 62.100 -0.072 0.000 1.141 20 T CB 0.590 69.405 68.868 -0.088 0.000 0.891 20 T HN 1.901 nan 8.240 nan 0.000 0.533 21 V N 1.431 121.283 119.914 -0.104 0.000 3.087 21 V HA 0.867 4.987 4.120 -0.000 0.000 0.306 21 V C -1.177 174.852 176.094 -0.109 0.000 1.187 21 V CA -1.357 60.871 62.300 -0.119 0.000 0.999 21 V CB 1.699 33.452 31.823 -0.117 0.000 1.049 21 V HN 0.923 nan 8.190 nan 0.000 0.431 22 L N 2.831 123.981 121.223 -0.122 0.000 2.410 22 L HA 0.922 5.262 4.340 -0.000 0.000 0.270 22 L C -1.036 175.783 176.870 -0.084 0.000 0.983 22 L CA -0.448 54.335 54.840 -0.095 0.000 0.822 22 L CB 1.822 43.800 42.059 -0.133 0.000 1.285 22 L HN 0.850 nan 8.230 nan 0.000 0.409 23 V N 3.930 123.800 119.914 -0.073 0.000 2.680 23 V HA 0.697 4.817 4.120 -0.000 0.000 0.309 23 V C -0.852 175.201 176.094 -0.068 0.000 1.052 23 V CA -0.387 61.856 62.300 -0.095 0.000 0.908 23 V CB 2.103 33.827 31.823 -0.165 0.000 1.001 23 V HN 0.876 nan 8.190 nan 0.000 0.431 24 E N 4.799 124.965 120.200 -0.056 0.000 2.231 24 E HA 0.515 4.865 4.350 -0.000 0.000 0.277 24 E C -0.316 176.249 176.600 -0.059 0.000 0.999 24 E CA -0.342 56.035 56.400 -0.037 0.000 0.827 24 E CB 1.109 30.802 29.700 -0.012 0.000 1.101 24 E HN 0.649 nan 8.360 nan 0.000 0.393 25 R N 1.716 122.176 120.500 -0.067 0.000 2.787 25 R HA 0.456 4.796 4.340 -0.000 0.000 0.271 25 R C -0.820 175.441 176.300 -0.065 0.000 0.993 25 R CA -0.449 55.584 56.100 -0.111 0.000 0.993 25 R CB 1.051 31.235 30.300 -0.193 0.000 1.155 25 R HN 0.565 nan 8.270 nan 0.000 0.486 26 Q N 3.007 122.780 119.800 -0.044 0.000 2.379 26 Q HA 0.527 4.867 4.340 -0.000 0.000 0.278 26 Q C -1.236 174.916 176.000 0.254 0.000 1.068 26 Q CA -0.820 55.045 55.803 0.104 0.000 0.816 26 Q CB 2.914 31.703 28.738 0.085 0.000 1.387 26 Q HN 0.725 nan 8.270 nan 0.000 0.413 27 F N -1.618 118.339 119.950 0.012 0.000 2.952 27 F HA 0.579 5.106 4.527 -0.000 0.000 0.329 27 F C -3.238 172.577 175.800 0.026 0.000 1.137 27 F CA -2.042 55.965 58.000 0.011 0.000 0.889 27 F CB 1.026 40.025 39.000 -0.002 0.000 1.335 27 F HN 0.293 nan 8.300 nan 0.000 0.449 28 P HA 0.131 nan 4.420 nan 0.000 0.281 28 P C -1.133 175.760 177.300 -0.677 0.000 1.281 28 P CA 0.011 62.922 63.100 -0.317 0.000 0.811 28 P CB 1.146 32.771 31.700 -0.124 0.000 1.154 29 H N 1.644 120.468 119.070 -0.410 0.000 2.615 29 H HA 0.145 4.701 4.556 -0.000 0.000 0.363 29 H C -1.414 173.758 175.328 -0.261 0.000 1.148 29 H CA -1.514 54.312 56.048 -0.371 0.000 1.401 29 H CB 0.814 30.488 29.762 -0.148 0.000 1.461 29 H HN 0.219 nan 8.280 nan 0.000 0.588 30 P HA -0.079 nan 4.420 nan 0.000 0.230 30 P C 0.871 178.152 177.300 -0.032 0.000 1.158 30 P CA 0.743 63.569 63.100 -0.456 0.000 0.769 30 P CB 0.524 31.912 31.700 -0.519 0.000 0.807 31 L N -3.848 117.662 121.223 0.478 0.000 3.689 31 L HA 0.275 4.615 4.340 -0.000 0.000 0.344 31 L C 0.240 177.392 176.870 0.471 0.000 1.221 31 L CA 0.158 55.168 54.840 0.284 0.000 1.171 31 L CB 0.184 42.279 42.059 0.060 0.000 1.540 31 L HN -0.197 nan 8.230 nan 0.000 0.631 32 Y N -0.498 119.894 120.300 0.154 0.000 2.634 32 Y HA 0.389 4.939 4.550 -0.000 0.000 0.292 32 Y C 1.781 177.674 175.900 -0.012 0.000 0.996 32 Y CA -0.622 57.410 58.100 -0.114 0.000 1.165 32 Y CB 0.552 38.740 38.460 -0.452 0.000 1.194 32 Y HN 0.220 nan 8.280 nan 0.000 0.585 33 G N 2.181 111.084 108.800 0.172 0.000 3.023 33 G HA2 -0.507 3.453 3.960 -0.000 0.000 0.311 33 G HA3 -0.507 3.453 3.960 -0.000 0.000 0.311 33 G C 0.656 175.585 174.900 0.047 0.000 1.098 33 G CA 1.312 46.456 45.100 0.074 0.000 1.027 33 G HN 0.484 nan 8.290 nan 0.000 0.991 34 K N 0.200 120.620 120.400 0.034 0.000 2.500 34 K HA 0.032 4.352 4.320 -0.000 0.000 0.254 34 K C 0.220 176.829 176.600 0.015 0.000 1.046 34 K CA 0.950 57.250 56.287 0.022 0.000 1.109 34 K CB -0.135 32.376 32.500 0.018 0.000 0.736 34 K HN 0.668 nan 8.250 nan 0.000 0.440 35 V N 5.275 125.199 119.914 0.017 0.000 2.863 35 V HA 0.516 4.636 4.120 -0.000 0.000 0.307 35 V C 0.246 176.376 176.094 0.060 0.000 1.061 35 V CA -0.579 61.735 62.300 0.023 0.000 1.024 35 V CB 1.249 33.106 31.823 0.055 0.000 1.049 35 V HN 0.716 nan 8.190 nan 0.000 0.471 36 I N 0.947 121.584 120.570 0.111 0.000 2.730 36 I HA 0.631 4.801 4.170 -0.000 0.000 0.298 36 I C -0.768 175.490 176.117 0.234 0.000 1.089 36 I CA -1.101 60.300 61.300 0.168 0.000 1.041 36 I CB 1.751 39.870 38.000 0.200 0.000 1.235 36 I HN 0.670 nan 8.210 nan 0.000 0.423 37 K N 4.430 124.925 120.400 0.157 0.000 2.274 37 K HA 0.655 4.975 4.320 -0.000 0.000 0.262 37 K C -0.945 175.715 176.600 0.101 0.000 0.961 37 K CA -0.525 55.830 56.287 0.115 0.000 0.833 37 K CB 2.115 34.660 32.500 0.075 0.000 1.102 37 K HN 0.791 nan 8.250 nan 0.000 0.436 38 R N 1.622 122.163 120.500 0.067 0.000 2.873 38 R HA 0.390 4.730 4.340 -0.000 0.000 0.264 38 R C -1.336 174.976 176.300 0.021 0.000 1.026 38 R CA -0.573 55.557 56.100 0.050 0.000 1.002 38 R CB 2.152 32.469 30.300 0.028 0.000 1.174 38 R HN 0.559 nan 8.270 nan 0.000 0.488 39 S N 1.247 116.965 115.700 0.029 0.000 2.437 39 S HA 0.474 4.944 4.470 -0.000 0.000 0.305 39 S C -1.256 173.357 174.600 0.022 0.000 1.109 39 S CA -0.686 57.528 58.200 0.023 0.000 1.099 39 S CB 0.370 63.594 63.200 0.039 0.000 1.004 39 S HN 0.388 nan 8.310 nan 0.000 0.475 40 K N 4.323 124.744 120.400 0.035 0.000 2.572 40 K HA 0.233 4.553 4.320 -0.000 0.000 0.244 40 K C -0.455 176.252 176.600 0.178 0.000 0.965 40 K CA -0.538 55.822 56.287 0.121 0.000 0.943 40 K CB 1.588 34.192 32.500 0.173 0.000 1.154 40 K HN 0.605 nan 8.250 nan 0.000 0.447 41 K N 2.501 122.937 120.400 0.059 0.000 2.098 41 K HA 0.347 4.667 4.320 -0.000 0.000 0.257 41 K C -1.074 175.546 176.600 0.033 0.000 0.999 41 K CA -0.025 56.278 56.287 0.025 0.000 0.924 41 K CB 0.688 33.135 32.500 -0.089 0.000 1.028 41 K HN 0.302 nan 8.250 nan 0.000 0.466 42 Y N 0.479 120.674 120.300 -0.175 0.000 2.764 42 Y HA 0.422 4.972 4.550 -0.000 0.000 0.331 42 Y C -0.805 175.014 175.900 -0.134 0.000 1.280 42 Y CA -1.176 56.811 58.100 -0.188 0.000 1.065 42 Y CB 1.364 39.612 38.460 -0.354 0.000 1.319 42 Y HN 0.456 nan 8.280 nan 0.000 0.453 43 L N 0.684 121.958 121.223 0.085 0.000 2.469 43 L HA 1.063 5.403 4.340 -0.000 0.000 0.256 43 L C -1.669 175.272 176.870 0.119 0.000 1.006 43 L CA -0.632 54.238 54.840 0.049 0.000 0.832 43 L CB 1.410 43.483 42.059 0.023 0.000 1.421 43 L HN 0.872 nan 8.230 nan 0.000 0.410 44 A N 0.830 123.703 122.820 0.087 0.000 2.533 44 A HA 0.691 5.011 4.320 -0.000 0.000 0.293 44 A C -1.638 176.025 177.584 0.132 0.000 1.228 44 A CA -0.381 51.738 52.037 0.136 0.000 0.689 44 A CB 0.970 20.032 19.000 0.104 0.000 1.303 44 A HN 1.104 nan 8.150 nan 0.000 0.444 45 H N 0.450 119.548 119.070 0.047 0.000 2.481 45 H HA 0.626 5.182 4.556 -0.000 0.000 0.339 45 H C -1.436 173.920 175.328 0.046 0.000 1.131 45 H CA -0.182 55.889 56.048 0.039 0.000 1.301 45 H CB 1.251 31.034 29.762 0.035 0.000 1.476 45 H HN 0.465 nan 8.280 nan 0.000 0.529 46 D N 4.589 124.806 120.400 -0.305 0.000 2.481 46 D HA 0.246 4.886 4.640 -0.000 0.000 0.246 46 D C -2.032 174.059 176.300 -0.349 0.000 1.109 46 D CA -2.569 51.248 54.000 -0.307 0.000 0.845 46 D CB 1.980 42.795 40.800 0.025 0.000 1.160 46 D HN 0.343 nan 8.370 nan 0.000 0.534 47 P HA -0.138 nan 4.420 nan 0.000 0.220 47 P C -0.527 176.830 177.300 0.095 0.000 1.142 47 P CA 1.263 64.353 63.100 -0.018 0.000 0.801 47 P CB 0.220 31.901 31.700 -0.031 0.000 0.764 48 E N -3.575 116.662 120.200 0.062 0.000 2.622 48 E HA 0.029 4.379 4.350 -0.000 0.000 0.257 48 E C -0.387 176.241 176.600 0.047 0.000 1.058 48 E CA -0.377 56.059 56.400 0.060 0.000 0.976 48 E CB -1.923 27.797 29.700 0.032 0.000 1.096 48 E HN -0.121 nan 8.360 nan 0.000 0.414 49 E N 0.488 120.731 120.200 0.072 0.000 2.494 49 E HA -0.359 3.991 4.350 -0.000 0.000 0.249 49 E C 1.028 177.671 176.600 0.072 0.000 1.184 49 E CA 1.317 57.763 56.400 0.076 0.000 0.727 49 E CB -1.180 28.553 29.700 0.055 0.000 1.281 49 E HN 0.706 nan 8.360 nan 0.000 0.405 50 K N -0.020 120.415 120.400 0.058 0.000 1.977 50 K HA -0.219 4.101 4.320 -0.000 0.000 0.231 50 K C 0.763 177.323 176.600 -0.067 0.000 1.040 50 K CA 2.162 58.399 56.287 -0.083 0.000 1.029 50 K CB -0.179 32.149 32.500 -0.287 0.000 0.737 50 K HN 0.104 nan 8.250 nan 0.000 0.446 51 Y N 0.331 120.615 120.300 -0.027 0.000 2.335 51 Y HA 0.257 4.807 4.550 -0.000 0.000 0.348 51 Y C 0.025 175.914 175.900 -0.018 0.000 1.280 51 Y CA -0.107 57.980 58.100 -0.022 0.000 1.504 51 Y CB 0.350 38.794 38.460 -0.027 0.000 1.366 51 Y HN 0.128 nan 8.280 nan 0.000 0.621 52 K N 0.731 121.228 120.400 0.161 0.000 2.569 52 K HA 0.290 4.610 4.320 -0.000 0.000 0.259 52 K C -1.687 174.945 176.600 0.054 0.000 0.932 52 K CA -1.250 55.087 56.287 0.084 0.000 0.833 52 K CB 2.219 34.752 32.500 0.055 0.000 1.340 52 K HN 0.545 nan 8.250 nan 0.000 0.429 53 L N 2.047 123.289 121.223 0.032 0.000 3.963 53 L HA -0.309 4.031 4.340 -0.000 0.000 0.522 53 L C 0.431 177.313 176.870 0.019 0.000 1.097 53 L CA 2.379 57.230 54.840 0.018 0.000 0.727 53 L CB -1.143 40.930 42.059 0.023 0.000 1.193 53 L HN 1.091 nan 8.230 nan 0.000 0.757 54 G N 1.069 109.875 108.800 0.010 0.000 2.905 54 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.196 54 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.196 54 G C -0.016 174.894 174.900 0.017 0.000 1.044 54 G CA -0.108 44.999 45.100 0.012 0.000 0.778 54 G HN 0.704 nan 8.290 nan 0.000 0.474 55 D N 1.270 121.697 120.400 0.044 0.000 2.583 55 D HA 0.356 4.996 4.640 -0.000 0.000 0.232 55 D C 0.521 176.839 176.300 0.029 0.000 1.128 55 D CA 0.555 54.598 54.000 0.072 0.000 0.859 55 D CB 1.494 42.404 40.800 0.184 0.000 1.169 55 D HN 0.283 nan 8.370 nan 0.000 0.481 56 V N 3.681 123.610 119.914 0.025 0.000 2.432 56 V HA 0.499 4.619 4.120 -0.000 0.000 0.275 56 V C 0.534 176.627 176.094 -0.002 0.000 1.043 56 V CA -0.332 61.962 62.300 -0.009 0.000 0.925 56 V CB 1.000 32.819 31.823 -0.007 0.000 0.985 56 V HN 0.470 nan 8.190 nan 0.000 0.466 57 V N 2.892 122.772 119.914 -0.057 0.000 3.130 57 V HA 0.817 4.937 4.120 -0.000 0.000 0.308 57 V C -1.274 174.755 176.094 -0.108 0.000 1.413 57 V CA -0.651 61.613 62.300 -0.061 0.000 1.053 57 V CB 2.299 34.042 31.823 -0.134 0.000 1.075 57 V HN 0.863 nan 8.190 nan 0.000 0.465 58 E N 1.347 121.488 120.200 -0.098 0.000 2.281 58 E HA 0.627 4.977 4.350 -0.000 0.000 0.262 58 E C -1.773 174.767 176.600 -0.100 0.000 0.933 58 E CA -0.662 55.682 56.400 -0.093 0.000 0.809 58 E CB 2.216 31.888 29.700 -0.047 0.000 1.242 58 E HN 0.969 nan 8.360 nan 0.000 0.418 59 I N 2.204 122.727 120.570 -0.078 0.000 2.689 59 I HA 0.478 4.648 4.170 -0.000 0.000 0.299 59 I C -1.342 174.807 176.117 0.053 0.000 1.059 59 I CA -1.383 59.906 61.300 -0.019 0.000 1.055 59 I CB 1.675 39.641 38.000 -0.056 0.000 1.243 59 I HN 0.609 nan 8.210 nan 0.000 0.425 60 I N 5.842 126.497 120.570 0.141 0.000 2.509 60 I HA 0.415 4.585 4.170 -0.000 0.000 0.293 60 I C -0.464 175.781 176.117 0.213 0.000 1.020 60 I CA -0.493 60.897 61.300 0.150 0.000 1.088 60 I CB 1.736 39.769 38.000 0.055 0.000 1.267 60 I HN 0.849 nan 8.210 nan 0.000 0.430 61 E N 5.332 125.622 120.200 0.150 0.000 2.406 61 E HA 0.112 4.462 4.350 -0.000 0.000 0.258 61 E C -0.554 175.855 176.600 -0.318 0.000 1.043 61 E CA 0.078 56.237 56.400 -0.401 0.000 0.929 61 E CB 0.754 30.397 29.700 -0.096 0.000 0.969 61 E HN 0.729 nan 8.360 nan 0.000 0.462 62 S N 5.404 120.842 115.700 -0.437 0.000 2.967 62 S HA 0.348 4.818 4.470 -0.000 0.000 0.167 62 S C 0.309 174.807 174.600 -0.170 0.000 0.696 62 S CA -0.483 57.594 58.200 -0.204 0.000 0.874 62 S CB 0.384 63.514 63.200 -0.117 0.000 0.718 62 S HN 0.616 nan 8.310 nan 0.000 0.634 63 R N 1.255 121.668 120.500 -0.145 0.000 2.680 63 R HA 0.366 4.706 4.340 -0.000 0.000 0.269 63 R C -3.486 172.763 176.300 -0.086 0.000 1.026 63 R CA -1.868 54.172 56.100 -0.100 0.000 0.889 63 R CB 1.118 31.383 30.300 -0.058 0.000 1.241 63 R HN 0.132 nan 8.270 nan 0.000 0.463 64 P HA 0.044 nan 4.420 nan 0.000 0.258 64 P C -0.901 176.376 177.300 -0.038 0.000 1.172 64 P CA 0.552 63.622 63.100 -0.050 0.000 0.762 64 P CB 0.133 31.809 31.700 -0.039 0.000 0.764 65 I N 1.611 122.164 120.570 -0.029 0.000 2.715 65 I HA 0.357 4.527 4.170 -0.000 0.000 0.288 65 I C -0.176 175.932 176.117 -0.014 0.000 1.371 65 I CA -0.079 61.205 61.300 -0.027 0.000 1.056 65 I CB 1.501 39.483 38.000 -0.030 0.000 1.339 65 I HN 0.581 nan 8.210 nan 0.000 0.425 66 S N 5.393 121.081 115.700 -0.019 0.000 3.387 66 S HA -0.190 4.280 4.470 -0.000 0.000 0.633 66 S C -1.021 173.578 174.600 -0.003 0.000 2.641 66 S CA 1.194 59.388 58.200 -0.010 0.000 2.931 66 S CB -0.273 62.926 63.200 -0.002 0.000 0.327 66 S HN 0.950 nan 8.310 nan 0.000 1.716 67 K N 1.117 121.518 120.400 0.002 0.000 2.316 67 K HA 0.679 4.999 4.320 -0.000 0.000 0.251 67 K C 0.685 177.291 176.600 0.011 0.000 0.934 67 K CA -0.364 55.925 56.287 0.004 0.000 0.802 67 K CB 1.361 33.860 32.500 -0.001 0.000 1.171 67 K HN 0.915 nan 8.250 nan 0.000 0.426 68 R N 0.482 120.992 120.500 0.015 0.000 3.977 68 R HA -0.179 4.161 4.340 -0.000 0.000 0.428 68 R C -0.550 175.787 176.300 0.061 0.000 1.079 68 R CA 1.623 57.735 56.100 0.020 0.000 1.269 68 R CB -0.481 29.814 30.300 -0.009 0.000 1.856 68 R HN 0.762 nan 8.270 nan 0.000 0.551 69 K N 1.276 121.715 120.400 0.065 0.000 2.432 69 K HA 0.163 4.483 4.320 -0.000 0.000 0.226 69 K C -0.095 176.559 176.600 0.089 0.000 1.057 69 K CA -0.531 55.819 56.287 0.104 0.000 1.034 69 K CB 0.462 33.006 32.500 0.074 0.000 1.561 69 K HN 0.083 nan 8.250 nan 0.000 0.492 70 R N 2.485 123.061 120.500 0.126 0.000 2.546 70 R HA 0.210 4.550 4.340 -0.000 0.000 0.320 70 R C -0.607 175.453 176.300 -0.401 0.000 1.021 70 R CA -0.135 55.901 56.100 -0.106 0.000 1.088 70 R CB -0.307 29.899 30.300 -0.157 0.000 1.278 70 R HN 0.208 nan 8.270 nan 0.000 0.557 71 F N 1.296 121.283 119.950 0.063 0.000 2.565 71 F HA 0.496 5.023 4.527 -0.000 0.000 0.313 71 F C 0.466 176.291 175.800 0.042 0.000 1.091 71 F CA -1.110 56.920 58.000 0.050 0.000 0.915 71 F CB 1.728 40.768 39.000 0.067 0.000 1.208 71 F HN -0.162 nan 8.300 nan 0.000 0.453 72 R N 1.090 121.688 120.500 0.164 0.000 2.740 72 R HA 0.842 5.182 4.340 -0.000 0.000 0.282 72 R C -1.593 174.733 176.300 0.044 0.000 0.969 72 R CA -1.007 55.153 56.100 0.100 0.000 0.918 72 R CB 1.416 31.765 30.300 0.082 0.000 1.175 72 R HN 0.365 nan 8.270 nan 0.000 0.464 73 V N 2.567 122.461 119.914 -0.034 0.000 2.811 73 V HA 0.030 4.150 4.120 -0.000 0.000 0.302 73 V C 0.778 176.858 176.094 -0.023 0.000 1.063 73 V CA -0.371 61.864 62.300 -0.108 0.000 1.088 73 V CB 1.172 32.848 31.823 -0.245 0.000 0.982 73 V HN 0.713 nan 8.190 nan 0.000 0.485 74 L N 2.743 123.968 121.223 0.003 0.000 3.076 74 L HA 0.470 4.810 4.340 -0.000 0.000 0.271 74 L C 0.313 177.257 176.870 0.124 0.000 1.152 74 L CA 0.668 55.545 54.840 0.061 0.000 0.996 74 L CB 0.360 42.438 42.059 0.032 0.000 1.453 74 L HN 0.902 nan 8.230 nan 0.000 0.571 75 R N -0.299 120.304 120.500 0.171 0.000 2.753 75 R HA 0.295 4.635 4.340 -0.000 0.000 0.272 75 R C -2.183 174.304 176.300 0.311 0.000 1.034 75 R CA -0.604 55.630 56.100 0.223 0.000 0.869 75 R CB 1.219 31.576 30.300 0.096 0.000 1.264 75 R HN 0.042 nan 8.270 nan 0.000 0.481 76 L N 4.147 125.538 121.223 0.281 0.000 2.275 76 L HA 0.424 4.764 4.340 -0.000 0.000 0.288 76 L C -0.326 176.603 176.870 0.099 0.000 1.046 76 L CA -0.359 54.619 54.840 0.230 0.000 0.805 76 L CB 1.709 43.843 42.059 0.124 0.000 1.193 76 L HN 0.633 nan 8.230 nan 0.000 0.426 77 V N 2.441 122.400 119.914 0.074 0.000 2.908 77 V HA 0.239 4.359 4.120 -0.000 0.000 0.240 77 V C 0.408 176.521 176.094 0.032 0.000 1.117 77 V CA 0.269 62.591 62.300 0.037 0.000 1.133 77 V CB 0.185 32.020 31.823 0.019 0.000 0.857 77 V HN 0.780 nan 8.190 nan 0.000 0.478 78 E N -0.250 119.974 120.200 0.039 0.000 2.244 78 E HA 0.575 4.925 4.350 -0.000 0.000 0.266 78 E C -0.814 175.811 176.600 0.041 0.000 0.914 78 E CA -0.318 56.101 56.400 0.031 0.000 0.794 78 E CB 2.203 31.916 29.700 0.021 0.000 1.210 78 E HN 0.044 nan 8.360 nan 0.000 0.414 79 S N 1.955 117.671 115.700 0.027 0.000 2.359 79 S HA 0.577 5.047 4.470 -0.000 0.000 0.148 79 S C -0.153 174.458 174.600 0.018 0.000 1.610 79 S CA 0.039 58.254 58.200 0.025 0.000 1.274 79 S CB 0.636 63.843 63.200 0.013 0.000 1.380 79 S HN 0.700 nan 8.310 nan 0.000 0.380 80 G N 1.272 110.084 108.800 0.020 0.000 4.169 80 G HA2 0.096 4.056 3.960 -0.000 0.000 0.120 80 G HA3 0.096 4.056 3.960 -0.000 0.000 0.120 80 G C -0.152 174.758 174.900 0.017 0.000 1.133 80 G CA -0.752 44.358 45.100 0.016 0.000 1.098 80 G HN 0.311 nan 8.290 nan 0.000 0.379 81 R N 1.400 121.908 120.500 0.015 0.000 2.018 81 R HA -0.055 4.285 4.340 -0.000 0.000 0.154 81 R C 1.337 177.646 176.300 0.015 0.000 0.358 81 R CA 0.265 56.373 56.100 0.014 0.000 0.400 81 R CB -0.784 29.522 30.300 0.010 0.000 1.667 81 R HN 0.286 nan 8.270 nan 0.000 0.560 82 M N 0.163 119.774 119.600 0.018 0.000 2.441 82 M HA -0.028 4.452 4.480 -0.000 0.000 0.244 82 M C 1.032 177.347 176.300 0.025 0.000 1.122 82 M CA 0.591 55.904 55.300 0.022 0.000 1.041 82 M CB -0.131 32.482 32.600 0.021 0.000 1.438 82 M HN 0.375 nan 8.290 nan 0.000 0.484 83 D N 1.437 121.851 120.400 0.023 0.000 2.084 83 D HA -0.176 4.464 4.640 -0.000 0.000 0.194 83 D C 1.861 178.180 176.300 0.032 0.000 0.990 83 D CA 1.257 55.272 54.000 0.025 0.000 0.826 83 D CB -1.033 39.780 40.800 0.021 0.000 0.971 83 D HN 0.353 nan 8.370 nan 0.000 0.453 84 L N 0.721 121.962 121.223 0.030 0.000 2.013 84 L HA -0.185 4.155 4.340 -0.000 0.000 0.212 84 L C 2.915 179.819 176.870 0.057 0.000 1.073 84 L CA 1.187 56.049 54.840 0.037 0.000 0.753 84 L CB -1.393 40.680 42.059 0.023 0.000 0.890 84 L HN -0.116 nan 8.230 nan 0.000 0.432 85 V N -0.232 119.709 119.914 0.046 0.000 2.236 85 V HA -0.372 3.748 4.120 -0.000 0.000 0.255 85 V C 2.859 179.007 176.094 0.090 0.000 1.068 85 V CA 2.301 64.638 62.300 0.061 0.000 1.044 85 V CB -0.666 31.181 31.823 0.040 0.000 0.653 85 V HN 0.496 nan 8.190 nan 0.000 0.448 86 E N 0.045 120.281 120.200 0.061 0.000 2.048 86 E HA -0.253 4.097 4.350 -0.000 0.000 0.202 86 E C 2.213 178.849 176.600 0.061 0.000 1.021 86 E CA 1.551 57.983 56.400 0.053 0.000 0.825 86 E CB -0.461 29.260 29.700 0.035 0.000 0.756 86 E HN 0.454 nan 8.360 nan 0.000 0.454 87 K N 0.078 120.517 120.400 0.065 0.000 2.071 87 K HA -0.224 4.096 4.320 -0.000 0.000 0.217 87 K C 2.205 178.859 176.600 0.091 0.000 1.054 87 K CA 1.632 57.960 56.287 0.069 0.000 0.937 87 K CB -1.375 31.168 32.500 0.073 0.000 0.719 87 K HN 0.287 nan 8.250 nan 0.000 0.454 88 Y N 1.448 121.743 120.300 -0.009 0.000 2.097 88 Y HA -0.193 4.357 4.550 -0.000 0.000 0.282 88 Y C 2.111 177.997 175.900 -0.023 0.000 1.152 88 Y CA 1.414 59.499 58.100 -0.026 0.000 1.136 88 Y CB -0.503 37.936 38.460 -0.035 0.000 0.975 88 Y HN -0.027 nan 8.280 nan 0.000 0.498 89 L N -0.224 121.037 121.223 0.063 0.000 1.987 89 L HA -0.357 3.983 4.340 -0.000 0.000 0.230 89 L C 2.390 179.205 176.870 -0.093 0.000 1.089 89 L CA 2.341 57.166 54.840 -0.024 0.000 0.802 89 L CB -0.884 41.195 42.059 0.033 0.000 0.905 89 L HN 0.296 nan 8.230 nan 0.000 0.441 90 I N -0.994 119.550 120.570 -0.044 0.000 3.030 90 I HA -0.144 4.026 4.170 -0.000 0.000 0.270 90 I C 2.715 178.809 176.117 -0.039 0.000 1.211 90 I CA 0.347 61.625 61.300 -0.037 0.000 1.479 90 I CB -0.359 37.636 38.000 -0.008 0.000 1.105 90 I HN 0.381 nan 8.210 nan 0.000 0.447 91 R N 1.944 122.417 120.500 -0.046 0.000 2.120 91 R HA -0.193 4.147 4.340 -0.000 0.000 0.234 91 R C 2.222 178.509 176.300 -0.022 0.000 1.123 91 R CA 1.269 57.362 56.100 -0.011 0.000 0.975 91 R CB -0.411 29.891 30.300 0.002 0.000 0.866 91 R HN 0.256 nan 8.270 nan 0.000 0.446 92 R N 0.716 121.098 120.500 -0.196 0.000 2.109 92 R HA -0.213 4.127 4.340 -0.000 0.000 0.227 92 R C 2.357 178.600 176.300 -0.095 0.000 1.132 92 R CA 2.197 58.089 56.100 -0.346 0.000 0.907 92 R CB -0.414 29.521 30.300 -0.609 0.000 0.825 92 R HN 0.225 nan 8.270 nan 0.000 0.432 93 Q N 0.683 120.434 119.800 -0.081 0.000 2.082 93 Q HA -0.235 4.105 4.340 -0.000 0.000 0.211 93 Q C 1.809 177.830 176.000 0.034 0.000 1.002 93 Q CA 2.499 58.292 55.803 -0.016 0.000 0.868 93 Q CB -0.400 28.327 28.738 -0.018 0.000 0.931 93 Q HN 0.438 nan 8.270 nan 0.000 0.414 94 N N -0.973 117.748 118.700 0.035 0.000 2.133 94 N HA -0.232 4.508 4.740 -0.000 0.000 0.193 94 N C 1.429 176.977 175.510 0.065 0.000 1.012 94 N CA 1.400 54.475 53.050 0.042 0.000 0.871 94 N CB -0.557 37.957 38.487 0.044 0.000 1.011 94 N HN 0.336 nan 8.380 nan 0.000 0.435 95 Y N 1.762 122.022 120.300 -0.067 0.000 1.993 95 Y HA -0.244 4.306 4.550 -0.000 0.000 0.267 95 Y C 2.559 178.435 175.900 -0.040 0.000 1.155 95 Y CA 1.698 59.764 58.100 -0.057 0.000 1.105 95 Y CB -0.778 37.636 38.460 -0.078 0.000 0.960 95 Y HN 0.064 nan 8.280 nan 0.000 0.486 96 Q N 0.681 120.549 119.800 0.113 0.000 2.421 96 Q HA -0.175 4.165 4.340 -0.000 0.000 0.215 96 Q C 0.695 176.693 176.000 -0.004 0.000 0.994 96 Q CA 1.474 57.303 55.803 0.043 0.000 0.909 96 Q CB -0.919 27.840 28.738 0.035 0.000 0.920 96 Q HN 0.481 nan 8.270 nan 0.000 0.451 97 S N -0.094 115.593 115.700 -0.021 0.000 3.530 97 S HA 0.279 4.749 4.470 -0.000 0.000 0.279 97 S C 0.448 175.010 174.600 -0.065 0.000 1.280 97 S CA -0.378 57.801 58.200 -0.035 0.000 0.946 97 S CB 0.382 63.564 63.200 -0.031 0.000 1.501 97 S HN 0.217 nan 8.310 nan 0.000 0.498 98 L N 1.448 122.637 121.223 -0.057 0.000 4.914 98 L HA 0.202 4.542 4.340 -0.000 0.000 0.494 98 L C 1.791 178.635 176.870 -0.043 0.000 0.929 98 L CA 0.331 55.131 54.840 -0.067 0.000 1.912 98 L CB -1.225 40.766 42.059 -0.113 0.000 1.710 98 L HN 0.635 nan 8.230 nan 0.000 0.601 99 S N 1.573 117.256 115.700 -0.028 0.000 2.398 99 S HA -0.103 4.367 4.470 -0.000 0.000 0.220 99 S C 1.069 175.659 174.600 -0.016 0.000 1.038 99 S CA 1.974 60.163 58.200 -0.017 0.000 1.080 99 S CB 0.157 63.350 63.200 -0.010 0.000 1.039 99 S HN 0.502 nan 8.310 nan 0.000 0.419 100 K N 0.042 120.433 120.400 -0.015 0.000 3.099 100 K HA 0.243 4.563 4.320 -0.000 0.000 0.197 100 K C 0.233 176.824 176.600 -0.014 0.000 1.114 100 K CA -0.438 55.840 56.287 -0.014 0.000 1.024 100 K CB 0.874 33.368 32.500 -0.009 0.000 0.711 100 K HN 0.324 nan 8.250 nan 0.000 0.432 101 R N -0.909 119.580 120.500 -0.018 0.000 5.225 101 R HA 0.305 4.645 4.340 -0.000 0.000 0.088 101 R C 0.717 177.005 176.300 -0.021 0.000 0.705 101 R CA 0.830 56.920 56.100 -0.017 0.000 1.064 101 R CB 0.106 30.398 30.300 -0.014 0.000 1.417 101 R HN 0.132 nan 8.270 nan 0.000 0.390 102 G N -0.054 108.731 108.800 -0.025 0.000 3.403 102 G HA2 0.404 4.364 3.960 -0.000 0.000 0.156 102 G HA3 0.404 4.364 3.960 -0.000 0.000 0.156 102 G C -1.120 173.756 174.900 -0.039 0.000 1.210 102 G CA 0.209 45.291 45.100 -0.030 0.000 1.452 102 G HN 0.670 nan 8.290 nan 0.000 0.720 103 G N 0.533 109.314 108.800 -0.032 0.000 2.552 103 G HA2 0.501 4.461 3.960 -0.000 0.000 0.288 103 G HA3 0.501 4.461 3.960 -0.000 0.000 0.288 103 G C -0.266 174.621 174.900 -0.023 0.000 1.358 103 G CA 0.067 45.146 45.100 -0.036 0.000 1.305 103 G HN 0.409 nan 8.290 nan 0.000 0.602 104 K N 0.464 120.853 120.400 -0.018 0.000 2.349 104 K HA -0.134 4.186 4.320 -0.000 0.000 0.236 104 K C 1.462 178.058 176.600 -0.006 0.000 1.069 104 K CA 1.047 57.329 56.287 -0.009 0.000 1.031 104 K CB -0.077 32.421 32.500 -0.004 0.000 0.734 104 K HN 1.424 nan 8.250 nan 0.000 0.483 105 A N 0.000 122.818 122.820 -0.003 0.000 2.254 105 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 105 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 105 A CB 0.000 19.001 19.000 0.001 0.000 0.831 105 A HN 0.000 nan 8.150 nan 0.000 0.486