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 3kiu_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 0.000 177.295 177.300 -0.009 0.000 1.155 2 P CA 0.000 63.096 63.100 -0.007 0.000 0.800 2 P CB 0.000 31.699 31.700 -0.002 0.000 0.726 3 K N 1.773 122.164 120.400 -0.014 0.000 2.395 3 K HA 0.142 4.462 4.320 0.000 0.000 0.283 3 K C 0.518 177.122 176.600 0.006 0.000 1.068 3 K CA -0.259 56.015 56.287 -0.021 0.000 1.039 3 K CB 0.574 33.053 32.500 -0.034 0.000 0.924 3 K HN 0.292 nan 8.250 nan 0.000 0.468 4 K N 2.065 122.478 120.400 0.023 0.000 2.559 4 K HA -0.040 4.280 4.320 0.000 0.000 0.279 4 K C -0.778 175.875 176.600 0.089 0.000 0.967 4 K CA 0.271 56.592 56.287 0.056 0.000 1.000 4 K CB 0.517 33.070 32.500 0.089 0.000 0.890 4 K HN 0.286 nan 8.250 nan 0.000 0.501 5 V N 5.719 125.658 119.914 0.042 0.000 2.709 5 V HA 0.492 4.612 4.120 0.000 0.000 0.308 5 V C -0.522 175.540 176.094 -0.054 0.000 1.062 5 V CA -0.877 61.434 62.300 0.017 0.000 0.901 5 V CB 1.379 33.207 31.823 0.008 0.000 1.003 5 V HN 0.664 nan 8.190 nan 0.000 0.425 6 L N 2.969 124.113 121.223 -0.131 0.000 2.327 6 L HA 0.900 5.240 4.340 0.000 0.000 0.258 6 L C -0.361 176.414 176.870 -0.159 0.000 1.024 6 L CA -0.708 54.011 54.840 -0.201 0.000 0.825 6 L CB 2.758 44.554 42.059 -0.437 0.000 1.386 6 L HN 0.731 nan 8.230 nan 0.000 0.417 7 T N -1.526 112.954 114.554 -0.124 0.000 2.965 7 T HA 0.774 5.124 4.350 0.000 0.000 0.306 7 T C -0.298 174.359 174.700 -0.072 0.000 0.991 7 T CA -0.612 61.439 62.100 -0.082 0.000 1.001 7 T CB 1.639 70.481 68.868 -0.043 0.000 0.984 7 T HN 0.899 nan 8.240 nan 0.000 0.446 8 G N 1.138 109.893 108.800 -0.074 0.000 2.866 8 G HA2 0.769 4.729 3.960 0.000 0.000 0.289 8 G HA3 0.769 4.729 3.960 0.000 0.000 0.289 8 G C -0.751 174.124 174.900 -0.041 0.000 1.396 8 G CA -0.472 44.595 45.100 -0.055 0.000 0.848 8 G HN 1.370 nan 8.290 nan 0.000 0.515 9 V N -1.462 118.429 119.914 -0.038 0.000 2.630 9 V HA 0.751 4.871 4.120 0.000 0.000 0.305 9 V C 0.059 176.136 176.094 -0.028 0.000 1.046 9 V CA -0.973 61.315 62.300 -0.021 0.000 0.934 9 V CB 1.427 33.244 31.823 -0.010 0.000 1.003 9 V HN 0.611 nan 8.190 nan 0.000 0.451 10 V N 5.243 125.157 119.914 -0.000 0.000 2.439 10 V HA 0.195 4.315 4.120 0.000 0.000 0.271 10 V C 1.116 177.220 176.094 0.017 0.000 1.040 10 V CA 0.438 62.741 62.300 0.006 0.000 1.002 10 V CB 0.808 32.655 31.823 0.040 0.000 1.000 10 V HN 1.055 nan 8.190 nan 0.000 0.477 11 V N 1.254 121.170 119.914 0.004 0.000 3.427 11 V HA 0.503 4.623 4.120 0.000 0.000 0.305 11 V C 0.418 176.570 176.094 0.098 0.000 1.412 11 V CA 0.227 62.560 62.300 0.056 0.000 1.086 11 V CB 0.325 32.134 31.823 -0.024 0.000 0.964 11 V HN 0.732 nan 8.190 nan 0.000 0.439 12 S N 1.587 117.324 115.700 0.062 0.000 2.563 12 S HA 0.446 4.916 4.470 0.000 0.000 0.279 12 S C -0.815 173.815 174.600 0.050 0.000 1.155 12 S CA 0.181 58.421 58.200 0.067 0.000 0.928 12 S CB 1.799 65.042 63.200 0.071 0.000 1.107 12 S HN 0.649 nan 8.310 nan 0.000 0.462 13 D N 3.030 123.460 120.400 0.050 0.000 2.539 13 D HA 0.131 4.771 4.640 0.000 0.000 0.232 13 D C 0.367 176.690 176.300 0.039 0.000 1.256 13 D CA -0.319 53.707 54.000 0.044 0.000 0.810 13 D CB 0.055 40.884 40.800 0.047 0.000 1.090 13 D HN 0.533 nan 8.370 nan 0.000 0.519 14 K N 0.318 120.742 120.400 0.041 0.000 2.589 14 K HA 0.173 4.493 4.320 0.000 0.000 0.192 14 K C 0.662 177.282 176.600 0.034 0.000 1.029 14 K CA 0.398 56.707 56.287 0.037 0.000 1.031 14 K CB 0.115 32.639 32.500 0.040 0.000 0.821 14 K HN 0.220 nan 8.250 nan 0.000 0.502 15 M N 0.587 120.207 119.600 0.034 0.000 2.602 15 M HA 0.181 4.661 4.480 0.000 0.000 0.312 15 M C -0.635 175.682 176.300 0.029 0.000 1.181 15 M CA -0.690 54.629 55.300 0.033 0.000 0.910 15 M CB 2.399 35.021 32.600 0.037 0.000 1.723 15 M HN -0.071 nan 8.290 nan 0.000 0.459 16 Q N 1.937 121.755 119.800 0.029 0.000 2.296 16 Q HA 0.164 4.504 4.340 0.000 0.000 0.263 16 Q C -0.320 175.694 176.000 0.023 0.000 1.026 16 Q CA 0.149 55.967 55.803 0.026 0.000 0.912 16 Q CB 0.381 29.136 28.738 0.028 0.000 1.198 16 Q HN 0.552 nan 8.270 nan 0.000 0.407 17 K N -0.400 120.000 120.400 0.000 0.000 3.426 17 K HA -0.184 4.136 4.320 0.000 0.000 0.315 17 K C -0.395 176.166 176.600 -0.065 0.000 1.293 17 K CA 1.148 57.403 56.287 -0.053 0.000 0.955 17 K CB -1.517 30.954 32.500 -0.049 0.000 1.238 17 K HN 0.601 nan 8.250 nan 0.000 0.441 18 T N 0.060 114.613 114.554 -0.003 0.000 2.930 18 T HA 0.704 5.054 4.350 0.000 0.000 0.290 18 T C -0.447 174.259 174.700 0.011 0.000 1.052 18 T CA -0.300 61.810 62.100 0.017 0.000 1.017 18 T CB 2.602 71.502 68.868 0.054 0.000 1.137 18 T HN 0.245 nan 8.240 nan 0.000 0.511 19 V N -1.421 118.498 119.914 0.009 0.000 2.969 19 V HA 0.701 4.821 4.120 0.000 0.000 0.304 19 V C -0.625 175.473 176.094 0.007 0.000 1.192 19 V CA -0.886 61.417 62.300 0.005 0.000 0.962 19 V CB 1.590 33.401 31.823 -0.018 0.000 1.045 19 V HN 0.835 nan 8.190 nan 0.000 0.428 20 T N 3.485 118.044 114.554 0.009 0.000 2.856 20 T HA 0.654 5.004 4.350 0.000 0.000 0.292 20 T C -0.263 174.417 174.700 -0.032 0.000 0.980 20 T CA -0.268 61.829 62.100 -0.005 0.000 1.091 20 T CB 1.347 70.212 68.868 -0.004 0.000 0.936 20 T HN 0.873 nan 8.240 nan 0.000 0.503 21 V N 4.846 124.739 119.914 -0.035 0.000 2.419 21 V HA 0.280 4.400 4.120 0.000 0.000 0.287 21 V C -0.426 175.638 176.094 -0.050 0.000 1.017 21 V CA -0.955 61.314 62.300 -0.051 0.000 0.844 21 V CB 1.411 33.197 31.823 -0.061 0.000 1.011 21 V HN 0.675 nan 8.190 nan 0.000 0.429 22 L N 7.377 128.527 121.223 -0.121 0.000 2.418 22 L HA 0.465 4.805 4.340 0.000 0.000 0.274 22 L C -0.202 176.636 176.870 -0.054 0.000 1.135 22 L CA 0.520 55.276 54.840 -0.141 0.000 0.870 22 L CB 1.134 43.030 42.059 -0.273 0.000 1.154 22 L HN 0.434 nan 8.230 nan 0.000 0.462 23 V N 5.968 125.889 119.914 0.013 0.000 2.325 23 V HA 0.376 4.496 4.120 0.000 0.000 0.280 23 V C 0.295 176.415 176.094 0.043 0.000 1.016 23 V CA -0.811 61.506 62.300 0.028 0.000 0.818 23 V CB 0.840 32.694 31.823 0.051 0.000 1.019 23 V HN 0.759 nan 8.190 nan 0.000 0.434 24 E N 4.107 124.319 120.200 0.020 0.000 2.392 24 E HA 0.619 4.970 4.350 0.000 0.000 0.256 24 E C -0.046 176.584 176.600 0.050 0.000 1.145 24 E CA -0.444 55.976 56.400 0.034 0.000 0.929 24 E CB 1.109 30.820 29.700 0.020 0.000 0.998 24 E HN 0.776 nan 8.360 nan 0.000 0.442 25 R N 0.184 120.728 120.500 0.074 0.000 2.692 25 R HA 0.357 4.697 4.340 0.000 0.000 0.269 25 R C -1.238 175.135 176.300 0.122 0.000 1.030 25 R CA -0.809 55.351 56.100 0.101 0.000 0.882 25 R CB 1.149 31.528 30.300 0.132 0.000 1.250 25 R HN 0.354 nan 8.270 nan 0.000 0.465 26 Q N 1.025 120.903 119.800 0.129 0.000 2.496 26 Q HA 0.768 5.108 4.340 0.000 0.000 0.286 26 Q C -1.217 174.918 176.000 0.226 0.000 1.103 26 Q CA -1.096 54.753 55.803 0.076 0.000 0.813 26 Q CB 2.714 31.463 28.738 0.018 0.000 1.444 26 Q HN 0.627 nan 8.270 nan 0.000 0.443 27 F N -3.314 116.653 119.950 0.028 0.000 2.765 27 F HA 0.459 4.986 4.527 0.000 0.000 0.313 27 F C -3.292 172.532 175.800 0.040 0.000 1.136 27 F CA -2.380 55.635 58.000 0.026 0.000 0.952 27 F CB 0.217 39.225 39.000 0.014 0.000 1.268 27 F HN 0.207 nan 8.300 nan 0.000 0.441 28 P HA 0.105 nan 4.420 nan 0.000 0.271 28 P C -0.679 176.801 177.300 0.301 0.000 1.226 28 P CA 0.285 63.504 63.100 0.198 0.000 0.765 28 P CB 0.263 32.059 31.700 0.161 0.000 0.835 29 H N 7.324 126.461 119.070 0.110 0.000 3.004 29 H HA 0.017 4.573 4.556 0.000 0.000 0.316 29 H C -1.121 174.270 175.328 0.105 0.000 1.014 29 H CA -1.311 54.823 56.048 0.144 0.000 1.454 29 H CB 0.637 30.461 29.762 0.103 0.000 1.472 29 H HN 0.338 nan 8.280 nan 0.000 0.571 30 P HA -0.174 nan 4.420 nan 0.000 0.227 30 P C 0.946 178.247 177.300 0.001 0.000 1.145 30 P CA 0.881 63.941 63.100 -0.066 0.000 0.769 30 P CB 0.411 32.008 31.700 -0.170 0.000 0.769 31 L N -3.923 117.404 121.223 0.173 0.000 3.195 31 L HA 0.268 4.608 4.340 0.000 0.000 0.290 31 L C 1.414 178.204 176.870 -0.134 0.000 1.092 31 L CA 0.530 55.316 54.840 -0.089 0.000 1.094 31 L CB -0.294 41.534 42.059 -0.386 0.000 1.743 31 L HN -0.279 nan 8.230 nan 0.000 0.579 32 Y N -0.186 120.224 120.300 0.184 0.000 2.555 32 Y HA 0.482 5.032 4.550 0.000 0.000 0.259 32 Y C 1.891 177.783 175.900 -0.014 0.000 1.179 32 Y CA -0.041 57.995 58.100 -0.108 0.000 1.230 32 Y CB 0.461 38.626 38.460 -0.492 0.000 1.146 32 Y HN 0.284 nan 8.280 nan 0.000 0.526 33 G N 1.747 110.670 108.800 0.205 0.000 4.982 33 G HA2 -0.511 3.449 3.960 0.000 0.000 0.351 33 G HA3 -0.511 3.449 3.960 0.000 0.000 0.351 33 G C 0.532 175.508 174.900 0.127 0.000 1.462 33 G CA 0.678 45.866 45.100 0.147 0.000 1.248 33 G HN 0.436 nan 8.290 nan 0.000 0.842 34 K N 1.008 121.456 120.400 0.079 0.000 2.359 34 K HA 0.031 4.351 4.320 0.000 0.000 0.242 34 K C 0.446 177.059 176.600 0.022 0.000 1.098 34 K CA 0.375 56.682 56.287 0.035 0.000 1.164 34 K CB -0.298 32.204 32.500 0.004 0.000 0.720 34 K HN 0.663 nan 8.250 nan 0.000 0.500 35 V N 7.231 127.143 119.914 -0.002 0.000 2.557 35 V HA 0.002 4.122 4.120 0.000 0.000 0.301 35 V C 0.811 176.835 176.094 -0.116 0.000 1.026 35 V CA 0.468 62.740 62.300 -0.047 0.000 1.137 35 V CB -0.486 31.323 31.823 -0.025 0.000 0.917 35 V HN 0.662 nan 8.190 nan 0.000 0.484 36 I N 2.690 123.098 120.570 -0.271 0.000 2.750 36 I HA 0.726 4.896 4.170 0.000 0.000 0.308 36 I C -0.294 175.599 176.117 -0.374 0.000 1.016 36 I CA -1.018 60.091 61.300 -0.318 0.000 1.098 36 I CB 2.000 39.769 38.000 -0.384 0.000 1.279 36 I HN 0.402 nan 8.210 nan 0.000 0.454 37 K N 2.876 123.148 120.400 -0.213 0.000 2.238 37 K HA 0.766 5.086 4.320 0.000 0.000 0.239 37 K C -0.911 175.651 176.600 -0.063 0.000 0.987 37 K CA -0.994 55.224 56.287 -0.116 0.000 0.857 37 K CB 2.394 34.866 32.500 -0.046 0.000 1.154 37 K HN 0.602 nan 8.250 nan 0.000 0.439 38 R N -0.277 120.240 120.500 0.028 0.000 2.728 38 R HA 0.275 4.615 4.340 0.000 0.000 0.274 38 R C -1.798 174.553 176.300 0.085 0.000 1.032 38 R CA -0.343 55.805 56.100 0.080 0.000 0.866 38 R CB 1.713 32.117 30.300 0.174 0.000 1.263 38 R HN 0.884 nan 8.270 nan 0.000 0.475 39 S N 0.676 116.418 115.700 0.069 0.000 2.638 39 S HA 0.726 5.196 4.470 0.000 0.000 0.274 39 S C -1.513 173.095 174.600 0.013 0.000 1.157 39 S CA -0.970 57.258 58.200 0.046 0.000 0.826 39 S CB 2.280 65.492 63.200 0.019 0.000 1.139 39 S HN 0.602 nan 8.310 nan 0.000 0.474 40 K N 0.217 120.608 120.400 -0.015 0.000 2.523 40 K HA 0.472 4.792 4.320 0.000 0.000 0.257 40 K C -1.789 174.696 176.600 -0.192 0.000 0.932 40 K CA -0.617 55.584 56.287 -0.144 0.000 0.812 40 K CB 1.745 34.108 32.500 -0.229 0.000 1.326 40 K HN 0.712 nan 8.250 nan 0.000 0.433 41 K N 2.684 122.914 120.400 -0.284 0.000 2.159 41 K HA 0.345 4.665 4.320 0.000 0.000 0.266 41 K C -1.315 175.087 176.600 -0.329 0.000 0.975 41 K CA -0.698 55.465 56.287 -0.206 0.000 0.865 41 K CB 1.082 33.484 32.500 -0.164 0.000 1.087 41 K HN 0.359 nan 8.250 nan 0.000 0.446 42 Y N 1.266 121.486 120.300 -0.134 0.000 2.485 42 Y HA 0.369 4.919 4.550 0.000 0.000 0.345 42 Y C -0.199 175.658 175.900 -0.072 0.000 0.998 42 Y CA -1.040 56.986 58.100 -0.123 0.000 1.059 42 Y CB 1.381 39.652 38.460 -0.314 0.000 1.234 42 Y HN 0.224 nan 8.280 nan 0.000 0.461 43 L N 3.296 124.611 121.223 0.153 0.000 2.262 43 L HA 0.718 5.058 4.340 0.000 0.000 0.288 43 L C 0.048 177.006 176.870 0.148 0.000 1.035 43 L CA -0.730 54.176 54.840 0.111 0.000 0.820 43 L CB 0.708 42.822 42.059 0.091 0.000 1.204 43 L HN 0.735 nan 8.230 nan 0.000 0.424 44 A N 1.959 124.833 122.820 0.091 0.000 2.282 44 A HA 0.427 4.747 4.320 0.000 0.000 0.319 44 A C -0.806 176.831 177.584 0.088 0.000 1.121 44 A CA -0.474 51.619 52.037 0.094 0.000 0.836 44 A CB 0.540 19.534 19.000 -0.011 0.000 1.146 44 A HN 0.749 nan 8.150 nan 0.000 0.494 45 H N 0.861 119.933 119.070 0.003 0.000 2.761 45 H HA 0.390 4.946 4.556 0.000 0.000 0.284 45 H C -1.128 174.179 175.328 -0.036 0.000 1.105 45 H CA -0.129 55.917 56.048 -0.004 0.000 1.352 45 H CB 0.580 30.348 29.762 0.010 0.000 1.423 45 H HN 0.501 nan 8.280 nan 0.000 0.464 46 D N 7.339 127.518 120.400 -0.369 0.000 2.493 46 D HA 0.139 4.779 4.640 0.000 0.000 0.235 46 D C -1.842 174.233 176.300 -0.374 0.000 1.117 46 D CA -2.513 51.326 54.000 -0.267 0.000 0.930 46 D CB 1.266 42.015 40.800 -0.086 0.000 1.010 46 D HN 0.419 nan 8.370 nan 0.000 0.514 47 P HA -0.092 nan 4.420 nan 0.000 0.229 47 P C -0.161 177.091 177.300 -0.081 0.000 1.150 47 P CA 0.806 63.727 63.100 -0.299 0.000 0.765 47 P CB 0.361 32.020 31.700 -0.068 0.000 0.783 48 E N -0.657 119.525 120.200 -0.030 0.000 2.921 48 E HA 0.078 4.428 4.350 0.000 0.000 0.203 48 E C -0.229 176.387 176.600 0.026 0.000 0.975 48 E CA -0.479 55.927 56.400 0.010 0.000 1.225 48 E CB 0.120 29.835 29.700 0.024 0.000 1.048 48 E HN -0.080 nan 8.360 nan 0.000 0.477 49 E N 1.682 121.900 120.200 0.029 0.000 2.257 49 E HA -0.243 4.107 4.350 0.000 0.000 0.224 49 E C 0.214 176.852 176.600 0.063 0.000 1.286 49 E CA 1.122 57.552 56.400 0.049 0.000 0.716 49 E CB -0.979 28.736 29.700 0.024 0.000 1.159 49 E HN 0.584 nan 8.360 nan 0.000 0.367 50 K N -1.074 119.389 120.400 0.104 0.000 2.437 50 K HA 0.114 4.434 4.320 0.000 0.000 0.205 50 K C -0.120 176.373 176.600 -0.179 0.000 1.026 50 K CA -0.077 56.186 56.287 -0.040 0.000 1.153 50 K CB 0.307 32.732 32.500 -0.125 0.000 0.863 50 K HN 0.006 nan 8.250 nan 0.000 0.502 51 Y N 3.003 123.294 120.300 -0.016 0.000 2.662 51 Y HA 0.157 4.707 4.550 0.000 0.000 0.358 51 Y C -0.167 175.730 175.900 -0.005 0.000 1.041 51 Y CA -1.687 56.407 58.100 -0.010 0.000 1.184 51 Y CB 0.575 39.029 38.460 -0.011 0.000 1.114 51 Y HN 0.016 nan 8.280 nan 0.000 0.650 52 K N 0.808 121.259 120.400 0.085 0.000 2.402 52 K HA 0.012 4.333 4.320 0.000 0.000 0.265 52 K C 0.058 176.703 176.600 0.074 0.000 0.978 52 K CA -0.328 55.997 56.287 0.063 0.000 0.913 52 K CB 1.193 33.710 32.500 0.028 0.000 0.954 52 K HN 0.651 nan 8.250 nan 0.000 0.511 53 L N 0.106 121.364 121.223 0.058 0.000 2.482 53 L HA 0.108 4.448 4.340 0.000 0.000 0.273 53 L C 1.350 178.249 176.870 0.049 0.000 1.228 53 L CA 1.883 56.757 54.840 0.056 0.000 0.827 53 L CB 0.070 42.160 42.059 0.053 0.000 1.099 53 L HN 1.080 nan 8.230 nan 0.000 0.494 54 G N 1.386 110.215 108.800 0.047 0.000 2.241 54 G HA2 -0.257 3.703 3.960 0.000 0.000 0.244 54 G HA3 -0.257 3.703 3.960 0.000 0.000 0.244 54 G C -0.027 174.897 174.900 0.040 0.000 0.998 54 G CA 0.150 45.274 45.100 0.039 0.000 0.621 54 G HN 0.657 nan 8.290 nan 0.000 0.519 55 D N 0.191 120.624 120.400 0.056 0.000 2.382 55 D HA 0.468 5.108 4.640 0.000 0.000 0.245 55 D C 0.351 176.687 176.300 0.059 0.000 1.120 55 D CA 0.173 54.216 54.000 0.071 0.000 0.890 55 D CB 1.725 42.606 40.800 0.134 0.000 1.201 55 D HN 0.221 nan 8.370 nan 0.000 0.433 56 V N 3.099 123.045 119.914 0.052 0.000 2.284 56 V HA 0.268 4.388 4.120 0.000 0.000 0.274 56 V C 0.256 176.374 176.094 0.040 0.000 1.023 56 V CA -0.659 61.660 62.300 0.030 0.000 0.808 56 V CB 0.779 32.613 31.823 0.019 0.000 1.035 56 V HN 0.423 nan 8.190 nan 0.000 0.445 57 V N 1.696 121.628 119.914 0.029 0.000 3.193 57 V HA 0.695 4.815 4.120 0.000 0.000 0.320 57 V C -0.199 175.881 176.094 -0.024 0.000 1.112 57 V CA -0.821 61.496 62.300 0.028 0.000 1.026 57 V CB 2.054 33.883 31.823 0.010 0.000 1.128 57 V HN 0.709 nan 8.190 nan 0.000 0.452 58 E N 1.461 121.649 120.200 -0.019 0.000 2.166 58 E HA 0.552 4.902 4.350 0.000 0.000 0.275 58 E C -1.196 175.370 176.600 -0.057 0.000 0.941 58 E CA -0.708 55.669 56.400 -0.038 0.000 0.784 58 E CB 1.955 31.651 29.700 -0.006 0.000 1.115 58 E HN 0.512 nan 8.360 nan 0.000 0.399 59 I N 2.952 123.469 120.570 -0.089 0.000 2.750 59 I HA 0.485 4.655 4.170 0.000 0.000 0.308 59 I C 0.126 176.293 176.117 0.083 0.000 1.016 59 I CA -0.929 60.343 61.300 -0.046 0.000 1.098 59 I CB 1.494 39.361 38.000 -0.222 0.000 1.279 59 I HN 0.571 nan 8.210 nan 0.000 0.454 60 I N 2.424 123.141 120.570 0.245 0.000 2.533 60 I HA 0.280 4.450 4.170 0.000 0.000 0.290 60 I C 0.203 176.405 176.117 0.141 0.000 1.056 60 I CA -0.585 60.839 61.300 0.207 0.000 1.057 60 I CB 1.875 39.917 38.000 0.070 0.000 1.240 60 I HN 0.724 nan 8.210 nan 0.000 0.423 61 E N 5.619 125.800 120.200 -0.032 0.000 2.562 61 E HA 0.038 4.388 4.350 0.000 0.000 0.241 61 E C -0.999 175.349 176.600 -0.421 0.000 1.136 61 E CA 0.339 56.376 56.400 -0.605 0.000 0.952 61 E CB 0.428 29.968 29.700 -0.266 0.000 0.975 61 E HN 0.611 nan 8.360 nan 0.000 0.494 62 S N 3.841 119.232 115.700 -0.516 0.000 2.759 62 S HA 0.393 4.863 4.470 0.000 0.000 0.310 62 S C -0.262 174.201 174.600 -0.228 0.000 1.123 62 S CA -0.965 57.081 58.200 -0.257 0.000 0.959 62 S CB 1.396 64.509 63.200 -0.146 0.000 1.172 62 S HN 0.577 nan 8.310 nan 0.000 0.539 63 R N 1.170 121.581 120.500 -0.147 0.000 2.643 63 R HA 0.164 4.504 4.340 0.000 0.000 0.270 63 R C -2.717 173.511 176.300 -0.121 0.000 1.061 63 R CA -1.107 54.921 56.100 -0.121 0.000 1.107 63 R CB -0.341 29.903 30.300 -0.093 0.000 0.999 63 R HN 0.254 nan 8.270 nan 0.000 0.460 64 P HA 0.009 nan 4.420 nan 0.000 0.264 64 P C -0.082 177.168 177.300 -0.083 0.000 1.193 64 P CA 0.447 63.500 63.100 -0.078 0.000 0.763 64 P CB 0.407 32.072 31.700 -0.058 0.000 0.810 65 I N 0.634 121.158 120.570 -0.076 0.000 4.139 65 I HA 0.081 4.251 4.170 0.000 0.000 0.320 65 I C 0.729 176.819 176.117 -0.045 0.000 1.290 65 I CA 0.380 61.621 61.300 -0.099 0.000 1.253 65 I CB 0.327 38.237 38.000 -0.150 0.000 1.122 65 I HN 0.462 nan 8.210 nan 0.000 0.421 66 S N -0.703 114.986 115.700 -0.018 0.000 2.655 66 S HA 0.212 4.682 4.470 0.000 0.000 0.263 66 S C -0.761 173.844 174.600 0.009 0.000 1.091 66 S CA -1.022 57.178 58.200 0.000 0.000 0.865 66 S CB 1.501 64.711 63.200 0.016 0.000 1.146 66 S HN 0.020 nan 8.310 nan 0.000 0.482 67 K N 0.399 120.807 120.400 0.013 0.000 2.285 67 K HA 0.221 4.541 4.320 0.000 0.000 0.255 67 K C 1.000 177.618 176.600 0.031 0.000 1.000 67 K CA 0.529 56.826 56.287 0.017 0.000 0.887 67 K CB 0.057 32.566 32.500 0.015 0.000 0.997 67 K HN 0.675 nan 8.250 nan 0.000 0.510 68 R N -0.311 120.211 120.500 0.037 0.000 2.514 68 R HA -0.285 4.055 4.340 0.000 0.000 0.154 68 R C -0.290 176.070 176.300 0.100 0.000 0.895 68 R CA 2.216 58.352 56.100 0.059 0.000 1.623 68 R CB -1.281 29.047 30.300 0.046 0.000 0.980 68 R HN 0.598 nan 8.270 nan 0.000 0.574 69 K N 2.016 122.467 120.400 0.086 0.000 2.237 69 K HA 0.096 4.416 4.320 0.000 0.000 0.283 69 K C 0.385 177.034 176.600 0.081 0.000 1.080 69 K CA 0.309 56.662 56.287 0.109 0.000 0.965 69 K CB 0.420 32.971 32.500 0.085 0.000 1.098 69 K HN 0.078 nan 8.250 nan 0.000 0.434 70 R N 2.243 122.826 120.500 0.138 0.000 2.668 70 R HA 0.275 4.616 4.340 0.000 0.000 0.435 70 R C -1.438 174.720 176.300 -0.236 0.000 1.059 70 R CA -0.185 55.888 56.100 -0.045 0.000 1.073 70 R CB 0.304 30.562 30.300 -0.070 0.000 1.401 70 R HN 0.349 nan 8.270 nan 0.000 0.590 71 F N -0.796 119.166 119.950 0.020 0.000 2.623 71 F HA 0.457 4.984 4.527 0.000 0.000 0.323 71 F C -0.026 175.778 175.800 0.007 0.000 1.158 71 F CA -0.750 57.247 58.000 -0.004 0.000 1.030 71 F CB 1.655 40.644 39.000 -0.019 0.000 1.280 71 F HN -0.252 nan 8.300 nan 0.000 0.474 72 R N 1.590 122.193 120.500 0.171 0.000 2.598 72 R HA 0.751 5.091 4.340 0.000 0.000 0.279 72 R C -1.160 175.175 176.300 0.057 0.000 0.984 72 R CA -1.132 55.043 56.100 0.126 0.000 0.999 72 R CB 1.922 32.280 30.300 0.096 0.000 1.114 72 R HN 0.349 nan 8.270 nan 0.000 0.493 73 V N 4.515 124.396 119.914 -0.055 0.000 2.470 73 V HA -0.031 4.089 4.120 0.000 0.000 0.276 73 V C 1.353 177.395 176.094 -0.087 0.000 1.040 73 V CA 0.003 62.180 62.300 -0.205 0.000 1.008 73 V CB 0.724 32.152 31.823 -0.658 0.000 0.990 73 V HN 0.649 nan 8.190 nan 0.000 0.477 74 L N 5.626 126.831 121.223 -0.030 0.000 1.913 74 L HA 0.238 4.578 4.340 0.000 0.000 0.215 74 L C 1.164 178.090 176.870 0.093 0.000 1.117 74 L CA 1.460 56.320 54.840 0.034 0.000 0.798 74 L CB -0.024 42.052 42.059 0.029 0.000 0.893 74 L HN 0.882 nan 8.230 nan 0.000 0.440 75 R N -0.525 120.036 120.500 0.102 0.000 2.867 75 R HA 0.519 4.859 4.340 0.000 0.000 0.268 75 R C -1.062 175.348 176.300 0.183 0.000 1.014 75 R CA -0.893 55.302 56.100 0.158 0.000 0.946 75 R CB 1.238 31.591 30.300 0.088 0.000 1.208 75 R HN 0.123 nan 8.270 nan 0.000 0.477 76 L N 1.575 122.914 121.223 0.194 0.000 2.350 76 L HA 0.279 4.619 4.340 0.000 0.000 0.275 76 L C -0.012 176.901 176.870 0.073 0.000 1.099 76 L CA 0.006 54.938 54.840 0.155 0.000 0.808 76 L CB 1.912 44.024 42.059 0.089 0.000 1.149 76 L HN 0.696 nan 8.230 nan 0.000 0.442 77 V N 2.683 122.632 119.914 0.058 0.000 3.212 77 V HA 0.261 4.381 4.120 0.000 0.000 0.244 77 V C -0.145 175.963 176.094 0.024 0.000 1.151 77 V CA 0.863 63.183 62.300 0.033 0.000 1.119 77 V CB -0.481 31.356 31.823 0.025 0.000 0.838 77 V HN 0.947 nan 8.190 nan 0.000 0.470 78 E N -1.216 119.001 120.200 0.028 0.000 2.649 78 E HA 0.325 4.675 4.350 0.000 0.000 0.308 78 E C -1.048 175.565 176.600 0.022 0.000 1.017 78 E CA -0.332 56.079 56.400 0.018 0.000 0.848 78 E CB 1.113 30.821 29.700 0.014 0.000 1.240 78 E HN -0.068 nan 8.360 nan 0.000 0.421 79 S N 1.823 117.531 115.700 0.013 0.000 2.438 79 S HA 0.708 5.178 4.470 0.000 0.000 0.316 79 S C 0.381 174.988 174.600 0.011 0.000 1.084 79 S CA 0.495 58.703 58.200 0.014 0.000 1.107 79 S CB 0.636 63.836 63.200 -0.000 0.000 0.981 79 S HN 1.310 nan 8.310 nan 0.000 0.466 80 G N 4.601 113.411 108.800 0.017 0.000 2.321 80 G HA2 -0.055 3.905 3.960 0.000 0.000 0.177 80 G HA3 -0.055 3.905 3.960 0.000 0.000 0.177 80 G C -0.256 174.654 174.900 0.016 0.000 1.072 80 G CA -0.755 44.354 45.100 0.014 0.000 0.768 80 G HN 0.552 nan 8.290 nan 0.000 0.481 81 R N 0.831 121.343 120.500 0.020 0.000 3.472 81 R HA 0.322 4.662 4.340 0.000 0.000 0.322 81 R C 1.645 177.960 176.300 0.025 0.000 1.330 81 R CA -0.853 55.259 56.100 0.020 0.000 1.387 81 R CB 0.073 30.384 30.300 0.019 0.000 1.446 81 R HN 0.324 nan 8.270 nan 0.000 0.628 82 M N 0.653 120.268 119.600 0.024 0.000 2.446 82 M HA -0.137 4.343 4.480 0.000 0.000 0.263 82 M C 1.393 177.709 176.300 0.028 0.000 1.066 82 M CA 1.228 56.545 55.300 0.028 0.000 1.087 82 M CB -0.664 31.949 32.600 0.022 0.000 1.406 82 M HN 0.252 nan 8.290 nan 0.000 0.459 83 D N 0.298 120.711 120.400 0.022 0.000 2.144 83 D HA -0.179 4.461 4.640 0.000 0.000 0.199 83 D C 2.019 178.335 176.300 0.027 0.000 0.984 83 D CA 1.181 55.193 54.000 0.019 0.000 0.834 83 D CB -0.673 40.136 40.800 0.014 0.000 0.955 83 D HN 0.371 nan 8.370 nan 0.000 0.465 84 L N 0.541 121.784 121.223 0.032 0.000 2.068 84 L HA -0.081 4.259 4.340 0.000 0.000 0.204 84 L C 2.865 179.779 176.870 0.073 0.000 1.076 84 L CA 0.458 55.323 54.840 0.041 0.000 0.753 84 L CB -0.417 41.660 42.059 0.030 0.000 0.910 84 L HN -0.102 nan 8.230 nan 0.000 0.439 85 V N -0.033 119.927 119.914 0.077 0.000 2.794 85 V HA -0.233 3.887 4.120 0.000 0.000 0.260 85 V C 2.496 178.663 176.094 0.122 0.000 1.103 85 V CA 1.416 63.792 62.300 0.127 0.000 1.125 85 V CB -0.551 31.331 31.823 0.098 0.000 0.702 85 V HN 0.424 nan 8.190 nan 0.000 0.494 86 E N -0.044 120.196 120.200 0.067 0.000 2.033 86 E HA -0.092 4.258 4.350 0.000 0.000 0.189 86 E C 2.276 178.892 176.600 0.027 0.000 0.979 86 E CA 0.593 57.010 56.400 0.029 0.000 0.802 86 E CB -0.306 29.402 29.700 0.013 0.000 0.763 86 E HN 0.437 nan 8.360 nan 0.000 0.449 87 K N 0.584 121.012 120.400 0.047 0.000 2.228 87 K HA -0.194 4.126 4.320 0.000 0.000 0.205 87 K C 2.066 178.716 176.600 0.082 0.000 1.045 87 K CA 1.056 57.370 56.287 0.045 0.000 0.931 87 K CB -0.593 31.936 32.500 0.049 0.000 0.727 87 K HN 0.254 nan 8.250 nan 0.000 0.458 88 Y N 0.815 121.100 120.300 -0.026 0.000 2.197 88 Y HA 0.054 4.604 4.550 0.000 0.000 0.281 88 Y C 2.187 178.060 175.900 -0.045 0.000 1.099 88 Y CA 0.623 58.706 58.100 -0.028 0.000 1.092 88 Y CB -0.796 37.659 38.460 -0.008 0.000 1.028 88 Y HN -0.163 nan 8.280 nan 0.000 0.489 89 L N 0.232 121.236 121.223 -0.364 0.000 2.123 89 L HA -0.324 4.017 4.340 0.000 0.000 0.217 89 L C 2.310 178.992 176.870 -0.314 0.000 1.081 89 L CA 1.466 56.039 54.840 -0.445 0.000 0.772 89 L CB -0.581 41.379 42.059 -0.165 0.000 0.890 89 L HN 0.413 nan 8.230 nan 0.000 0.437 90 I N -0.725 119.730 120.570 -0.192 0.000 2.193 90 I HA -0.274 3.896 4.170 0.000 0.000 0.240 90 I C 2.602 178.589 176.117 -0.217 0.000 1.084 90 I CA 1.316 62.521 61.300 -0.159 0.000 1.365 90 I CB -1.243 36.701 38.000 -0.093 0.000 1.064 90 I HN 0.325 nan 8.210 nan 0.000 0.410 91 R N 0.989 121.361 120.500 -0.213 0.000 2.117 91 R HA -0.232 4.108 4.340 0.000 0.000 0.243 91 R C 2.460 178.452 176.300 -0.513 0.000 1.143 91 R CA 1.771 57.713 56.100 -0.263 0.000 0.968 91 R CB -0.186 30.028 30.300 -0.144 0.000 0.863 91 R HN 0.253 nan 8.270 nan 0.000 0.444 92 R N 0.232 120.415 120.500 -0.528 0.000 2.075 92 R HA -0.158 4.182 4.340 0.000 0.000 0.232 92 R C 2.282 178.311 176.300 -0.452 0.000 1.126 92 R CA 1.895 57.633 56.100 -0.603 0.000 0.963 92 R CB -0.229 29.743 30.300 -0.546 0.000 0.858 92 R HN 0.317 nan 8.270 nan 0.000 0.435 93 Q N 0.110 119.731 119.800 -0.299 0.000 2.167 93 Q HA -0.125 4.215 4.340 0.000 0.000 0.202 93 Q C 1.221 177.127 176.000 -0.156 0.000 0.970 93 Q CA 1.345 57.049 55.803 -0.164 0.000 0.855 93 Q CB 0.041 28.704 28.738 -0.124 0.000 0.911 93 Q HN 0.453 nan 8.270 nan 0.000 0.438 94 N N -0.113 118.439 118.700 -0.247 0.000 2.430 94 N HA -0.178 4.563 4.740 0.000 0.000 0.186 94 N C 1.173 176.626 175.510 -0.095 0.000 1.032 94 N CA 0.907 53.849 53.050 -0.179 0.000 0.893 94 N CB -0.219 38.147 38.487 -0.202 0.000 0.957 94 N HN 0.363 nan 8.380 nan 0.000 0.442 95 Y N 1.883 122.165 120.300 -0.030 0.000 2.114 95 Y HA -0.168 4.382 4.550 0.000 0.000 0.282 95 Y C 2.279 178.169 175.900 -0.016 0.000 1.165 95 Y CA 0.721 58.809 58.100 -0.020 0.000 1.148 95 Y CB -0.774 37.673 38.460 -0.022 0.000 0.972 95 Y HN 0.171 nan 8.280 nan 0.000 0.504 96 E N -0.344 119.942 120.200 0.144 0.000 2.169 96 E HA -0.209 4.141 4.350 0.000 0.000 0.202 96 E C 1.645 178.276 176.600 0.052 0.000 1.016 96 E CA 1.646 58.091 56.400 0.074 0.000 0.817 96 E CB -0.333 29.391 29.700 0.040 0.000 0.736 96 E HN 0.327 nan 8.360 nan 0.000 0.462 97 S N 0.152 115.877 115.700 0.042 0.000 2.786 97 S HA 0.040 4.510 4.470 0.000 0.000 0.223 97 S C 0.939 175.561 174.600 0.037 0.000 0.956 97 S CA 0.320 58.536 58.200 0.027 0.000 0.961 97 S CB 0.126 63.331 63.200 0.008 0.000 0.784 97 S HN 0.077 nan 8.310 nan 0.000 0.519 98 L N 0.158 121.415 121.223 0.056 0.000 2.758 98 L HA 0.223 4.564 4.340 0.000 0.000 0.234 98 L C 1.546 178.439 176.870 0.038 0.000 1.049 98 L CA 0.380 55.253 54.840 0.055 0.000 0.908 98 L CB -0.892 41.221 42.059 0.090 0.000 1.362 98 L HN 0.271 nan 8.230 nan 0.000 0.499 99 S N 0.787 116.508 115.700 0.035 0.000 3.100 99 S HA 0.121 4.591 4.470 0.000 0.000 0.261 99 S C 0.208 174.815 174.600 0.013 0.000 1.474 99 S CA 0.080 58.290 58.200 0.017 0.000 1.069 99 S CB 0.143 63.351 63.200 0.014 0.000 0.856 99 S HN 0.270 nan 8.310 nan 0.000 0.503 100 K N 0.000 120.404 120.400 0.007 0.000 2.780 100 K HA 0.000 4.320 4.320 0.000 0.000 0.191 100 K CA 0.000 56.290 56.287 0.006 0.000 0.838 100 K CB 0.000 32.502 32.500 0.004 0.000 1.064 100 K HN 0.000 nan 8.250 nan 0.000 0.543