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 1fjg_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 0.000 177.291 177.300 -0.015 0.000 1.155 2 P CA 0.000 63.093 63.100 -0.011 0.000 0.800 2 P CB 0.000 31.697 31.700 -0.005 0.000 0.726 3 K N 1.812 122.198 120.400 -0.023 0.000 2.453 3 K HA 0.124 4.444 4.320 -0.000 0.000 0.280 3 K C 0.418 177.012 176.600 -0.009 0.000 1.045 3 K CA -0.233 56.031 56.287 -0.038 0.000 1.059 3 K CB 0.625 33.095 32.500 -0.051 0.000 0.901 3 K HN 0.253 nan 8.250 nan 0.000 0.475 4 K N 2.287 122.692 120.400 0.008 0.000 2.489 4 K HA -0.009 4.311 4.320 -0.000 0.000 0.278 4 K C -0.862 175.804 176.600 0.110 0.000 1.000 4 K CA 0.171 56.498 56.287 0.068 0.000 1.012 4 K CB 0.511 33.091 32.500 0.133 0.000 0.903 4 K HN 0.253 nan 8.250 nan 0.000 0.485 5 V N 6.471 126.419 119.914 0.056 0.000 2.495 5 V HA 0.483 4.603 4.120 -0.000 0.000 0.298 5 V C -0.317 175.754 176.094 -0.038 0.000 1.031 5 V CA -0.838 61.479 62.300 0.029 0.000 0.871 5 V CB 1.225 33.052 31.823 0.007 0.000 0.988 5 V HN 0.634 nan 8.190 nan 0.000 0.432 6 L N 3.169 124.322 121.223 -0.117 0.000 2.371 6 L HA 0.705 5.045 4.340 -0.000 0.000 0.262 6 L C -0.292 176.466 176.870 -0.186 0.000 1.006 6 L CA -0.442 54.270 54.840 -0.213 0.000 0.818 6 L CB 2.787 44.561 42.059 -0.475 0.000 1.354 6 L HN 0.522 nan 8.230 nan 0.000 0.415 7 T N 0.924 115.392 114.554 -0.144 0.000 2.812 7 T HA 0.737 5.087 4.350 -0.000 0.000 0.282 7 T C -0.051 174.590 174.700 -0.099 0.000 0.990 7 T CA -0.529 61.506 62.100 -0.108 0.000 0.960 7 T CB 1.776 70.605 68.868 -0.064 0.000 0.948 7 T HN 0.847 nan 8.240 nan 0.000 0.438 8 G N 1.167 109.906 108.800 -0.102 0.000 2.721 8 G HA2 0.639 4.599 3.960 -0.000 0.000 0.296 8 G HA3 0.639 4.599 3.960 -0.000 0.000 0.296 8 G C -1.625 173.229 174.900 -0.077 0.000 1.383 8 G CA -0.548 44.503 45.100 -0.082 0.000 0.788 8 G HN 0.653 nan 8.290 nan 0.000 0.500 9 V N 0.165 120.033 119.914 -0.077 0.000 2.547 9 V HA 0.417 4.537 4.120 -0.000 0.000 0.299 9 V C 0.241 176.281 176.094 -0.090 0.000 1.040 9 V CA -0.715 61.543 62.300 -0.070 0.000 0.913 9 V CB 1.742 33.531 31.823 -0.057 0.000 0.992 9 V HN 0.534 nan 8.190 nan 0.000 0.449 10 V N 5.680 125.557 119.914 -0.062 0.000 2.390 10 V HA 0.023 4.143 4.120 -0.000 0.000 0.260 10 V C 1.017 177.072 176.094 -0.065 0.000 1.043 10 V CA 0.482 62.748 62.300 -0.056 0.000 1.047 10 V CB 1.015 32.835 31.823 -0.005 0.000 1.066 10 V HN 0.838 nan 8.190 nan 0.000 0.481 11 V N 1.928 121.761 119.914 -0.134 0.000 3.596 11 V HA 0.450 4.570 4.120 -0.000 0.000 0.289 11 V C 0.559 176.625 176.094 -0.047 0.000 1.336 11 V CA 0.515 62.722 62.300 -0.154 0.000 1.137 11 V CB 0.315 31.813 31.823 -0.542 0.000 0.966 11 V HN 0.712 nan 8.190 nan 0.000 0.428 12 S N 0.164 115.849 115.700 -0.024 0.000 2.590 12 S HA 0.369 4.839 4.470 -0.000 0.000 0.286 12 S C -1.225 173.391 174.600 0.026 0.000 1.147 12 S CA -0.203 58.010 58.200 0.021 0.000 0.963 12 S CB 1.686 64.906 63.200 0.033 0.000 1.124 12 S HN 0.432 nan 8.310 nan 0.000 0.458 13 D N 3.189 123.611 120.400 0.037 0.000 2.788 13 D HA 0.334 4.974 4.640 -0.000 0.000 0.289 13 D C 0.518 176.843 176.300 0.041 0.000 1.340 13 D CA -0.160 53.866 54.000 0.043 0.000 0.831 13 D CB 0.367 41.194 40.800 0.046 0.000 1.103 13 D HN 0.557 nan 8.370 nan 0.000 0.476 14 K N -0.405 120.019 120.400 0.041 0.000 2.505 14 K HA 0.238 4.558 4.320 -0.000 0.000 0.192 14 K C 0.701 177.324 176.600 0.039 0.000 1.025 14 K CA 0.444 56.754 56.287 0.038 0.000 1.086 14 K CB 0.402 32.926 32.500 0.040 0.000 0.840 14 K HN 0.209 nan 8.250 nan 0.000 0.514 15 M N 0.042 119.668 119.600 0.043 0.000 2.777 15 M HA 0.245 4.725 4.480 -0.000 0.000 0.307 15 M C -0.653 175.677 176.300 0.051 0.000 1.228 15 M CA -0.832 54.495 55.300 0.047 0.000 0.871 15 M CB 1.989 34.620 32.600 0.052 0.000 1.721 15 M HN -0.136 nan 8.290 nan 0.000 0.487 16 Q N 1.079 120.911 119.800 0.053 0.000 2.337 16 Q HA 0.225 4.565 4.340 -0.000 0.000 0.255 16 Q C -0.700 175.350 176.000 0.083 0.000 0.997 16 Q CA -0.046 55.792 55.803 0.058 0.000 0.925 16 Q CB 0.501 29.269 28.738 0.050 0.000 1.212 16 Q HN 0.497 nan 8.270 nan 0.000 0.436 17 K N 0.149 120.599 120.400 0.083 0.000 3.209 17 K HA -0.163 4.157 4.320 -0.000 0.000 0.289 17 K C -0.853 175.843 176.600 0.160 0.000 1.191 17 K CA 0.923 57.275 56.287 0.108 0.000 0.851 17 K CB -1.584 31.018 32.500 0.170 0.000 1.242 17 K HN 0.600 nan 8.250 nan 0.000 0.480 18 T N -0.197 114.428 114.554 0.120 0.000 2.933 18 T HA 0.580 4.930 4.350 -0.000 0.000 0.305 18 T C -0.506 174.242 174.700 0.080 0.000 1.092 18 T CA -0.605 61.567 62.100 0.121 0.000 1.008 18 T CB 2.428 71.363 68.868 0.111 0.000 1.102 18 T HN 0.169 nan 8.240 nan 0.000 0.469 19 V N -0.488 119.465 119.914 0.065 0.000 2.789 19 V HA 0.813 4.933 4.120 -0.000 0.000 0.311 19 V C -0.296 175.807 176.094 0.015 0.000 1.073 19 V CA -0.888 61.433 62.300 0.036 0.000 0.921 19 V CB 1.814 33.652 31.823 0.025 0.000 1.009 19 V HN 0.858 nan 8.190 nan 0.000 0.426 20 T N 3.534 118.084 114.554 -0.006 0.000 2.743 20 T HA 0.571 4.921 4.350 -0.000 0.000 0.293 20 T C -0.141 174.515 174.700 -0.073 0.000 0.945 20 T CA -0.201 61.880 62.100 -0.033 0.000 1.030 20 T CB 1.076 69.911 68.868 -0.055 0.000 0.912 20 T HN 0.686 nan 8.240 nan 0.000 0.483 21 V N 4.946 124.826 119.914 -0.057 0.000 2.398 21 V HA 0.346 4.466 4.120 -0.000 0.000 0.286 21 V C -0.153 175.901 176.094 -0.067 0.000 1.026 21 V CA -0.935 61.317 62.300 -0.080 0.000 0.868 21 V CB 1.478 33.244 31.823 -0.095 0.000 0.982 21 V HN 0.655 nan 8.190 nan 0.000 0.443 22 L N 7.581 128.730 121.223 -0.124 0.000 2.302 22 L HA 0.463 4.803 4.340 -0.000 0.000 0.285 22 L C -0.168 176.673 176.870 -0.048 0.000 1.090 22 L CA 0.348 55.115 54.840 -0.121 0.000 0.866 22 L CB 0.918 42.836 42.059 -0.235 0.000 1.244 22 L HN 0.450 nan 8.230 nan 0.000 0.435 23 V N 4.981 124.913 119.914 0.031 0.000 2.498 23 V HA 0.381 4.501 4.120 -0.000 0.000 0.279 23 V C 0.306 176.427 176.094 0.045 0.000 1.048 23 V CA -0.565 61.751 62.300 0.027 0.000 0.967 23 V CB 1.351 33.197 31.823 0.039 0.000 0.988 23 V HN 0.764 nan 8.190 nan 0.000 0.473 24 E N 5.039 125.252 120.200 0.022 0.000 2.235 24 E HA 0.775 5.125 4.350 -0.000 0.000 0.265 24 E C -0.638 175.991 176.600 0.049 0.000 0.940 24 E CA -0.964 55.457 56.400 0.035 0.000 0.819 24 E CB 1.719 31.429 29.700 0.017 0.000 1.206 24 E HN 0.775 nan 8.360 nan 0.000 0.409 25 R N 2.383 122.927 120.500 0.073 0.000 2.594 25 R HA 0.324 4.664 4.340 -0.000 0.000 0.265 25 R C -1.182 175.184 176.300 0.109 0.000 1.070 25 R CA -0.759 55.406 56.100 0.108 0.000 0.909 25 R CB 1.335 31.731 30.300 0.161 0.000 1.243 25 R HN 0.520 nan 8.270 nan 0.000 0.455 26 Q N 1.430 121.290 119.800 0.100 0.000 2.286 26 Q HA 0.736 5.076 4.340 -0.000 0.000 0.250 26 Q C -0.964 175.135 176.000 0.165 0.000 1.021 26 Q CA -0.887 54.916 55.803 -0.001 0.000 0.930 26 Q CB 1.876 30.606 28.738 -0.014 0.000 1.266 26 Q HN 0.626 nan 8.270 nan 0.000 0.491 27 F N -3.367 116.596 119.950 0.023 0.000 2.845 27 F HA 0.267 4.794 4.527 -0.000 0.000 0.330 27 F C -3.235 172.583 175.800 0.031 0.000 1.130 27 F CA -1.847 56.164 58.000 0.019 0.000 0.914 27 F CB -0.002 39.001 39.000 0.005 0.000 1.331 27 F HN 0.263 nan 8.300 nan 0.000 0.463 28 P HA 0.048 nan 4.420 nan 0.000 0.271 28 P C -0.785 176.718 177.300 0.337 0.000 1.218 28 P CA 0.243 63.479 63.100 0.227 0.000 0.780 28 P CB 0.737 32.540 31.700 0.172 0.000 0.901 29 H N 5.586 124.755 119.070 0.166 0.000 2.848 29 H HA 0.071 4.627 4.556 -0.000 0.000 0.317 29 H C -1.147 174.241 175.328 0.101 0.000 1.046 29 H CA -1.460 54.694 56.048 0.176 0.000 1.470 29 H CB 0.804 30.652 29.762 0.143 0.000 1.483 29 H HN 0.285 nan 8.280 nan 0.000 0.548 30 P HA -0.196 nan 4.420 nan 0.000 0.218 30 P C 1.204 178.525 177.300 0.036 0.000 1.146 30 P CA 0.963 64.042 63.100 -0.034 0.000 0.813 30 P CB 0.557 32.174 31.700 -0.138 0.000 0.778 31 L N -3.026 118.306 121.223 0.180 0.000 2.624 31 L HA 0.257 4.597 4.340 -0.000 0.000 0.222 31 L C 2.225 178.924 176.870 -0.285 0.000 1.046 31 L CA 0.738 55.481 54.840 -0.161 0.000 0.872 31 L CB -0.592 41.189 42.059 -0.462 0.000 1.190 31 L HN -0.268 nan 8.230 nan 0.000 0.487 32 Y N -0.392 119.978 120.300 0.116 0.000 2.482 32 Y HA 0.332 4.882 4.550 -0.000 0.000 0.270 32 Y C 2.007 177.920 175.900 0.023 0.000 1.152 32 Y CA 0.308 58.352 58.100 -0.093 0.000 1.292 32 Y CB 0.244 38.454 38.460 -0.417 0.000 1.070 32 Y HN 0.310 nan 8.280 nan 0.000 0.528 33 G N 1.123 110.051 108.800 0.213 0.000 2.530 33 G HA2 -0.470 3.490 3.960 -0.000 0.000 0.247 33 G HA3 -0.470 3.490 3.960 -0.000 0.000 0.247 33 G C 0.574 175.565 174.900 0.151 0.000 1.067 33 G CA 0.788 45.986 45.100 0.164 0.000 0.650 33 G HN 0.463 nan 8.290 nan 0.000 0.531 34 K N 1.332 121.816 120.400 0.140 0.000 2.527 34 K HA 0.451 4.771 4.320 -0.000 0.000 0.278 34 K C 0.303 176.950 176.600 0.079 0.000 0.981 34 K CA -0.126 56.212 56.287 0.085 0.000 1.009 34 K CB 0.990 33.521 32.500 0.051 0.000 0.895 34 K HN 0.337 nan 8.250 nan 0.000 0.493 35 V N 5.399 125.331 119.914 0.029 0.000 2.585 35 V HA 0.152 4.272 4.120 -0.000 0.000 0.296 35 V C 0.461 176.499 176.094 -0.093 0.000 1.035 35 V CA -0.091 62.195 62.300 -0.023 0.000 1.084 35 V CB -0.385 31.429 31.823 -0.016 0.000 0.953 35 V HN 0.814 nan 8.190 nan 0.000 0.483 36 I N 2.192 122.609 120.570 -0.255 0.000 2.545 36 I HA 0.655 4.825 4.170 -0.000 0.000 0.292 36 I C -0.410 175.442 176.117 -0.441 0.000 1.040 36 I CA -1.013 60.107 61.300 -0.300 0.000 1.068 36 I CB 1.747 39.577 38.000 -0.284 0.000 1.251 36 I HN 0.436 nan 8.210 nan 0.000 0.424 37 K N 3.867 124.124 120.400 -0.238 0.000 2.107 37 K HA 0.626 4.946 4.320 -0.000 0.000 0.251 37 K C -0.649 175.857 176.600 -0.156 0.000 1.012 37 K CA -0.598 55.587 56.287 -0.170 0.000 0.920 37 K CB 1.035 33.491 32.500 -0.073 0.000 1.033 37 K HN 0.780 nan 8.250 nan 0.000 0.478 38 R N 0.137 120.607 120.500 -0.050 0.000 2.728 38 R HA 0.186 4.526 4.340 -0.000 0.000 0.259 38 R C -1.761 174.585 176.300 0.077 0.000 1.057 38 R CA -0.297 55.826 56.100 0.039 0.000 0.908 38 R CB 1.305 31.686 30.300 0.135 0.000 1.259 38 R HN 0.852 nan 8.270 nan 0.000 0.472 39 S N 1.697 117.442 115.700 0.074 0.000 2.806 39 S HA 0.812 5.282 4.470 -0.000 0.000 0.306 39 S C -1.253 173.374 174.600 0.044 0.000 1.167 39 S CA -0.868 57.370 58.200 0.063 0.000 0.847 39 S CB 2.306 65.533 63.200 0.045 0.000 1.216 39 S HN 0.632 nan 8.310 nan 0.000 0.532 40 K N -0.279 120.132 120.400 0.018 0.000 2.598 40 K HA 0.385 4.705 4.320 -0.000 0.000 0.271 40 K C -2.132 174.388 176.600 -0.133 0.000 0.947 40 K CA -0.551 55.686 56.287 -0.084 0.000 0.854 40 K CB 1.678 34.093 32.500 -0.141 0.000 1.401 40 K HN 0.712 nan 8.250 nan 0.000 0.415 41 K N 2.629 122.886 120.400 -0.238 0.000 2.235 41 K HA 0.347 4.667 4.320 -0.000 0.000 0.266 41 K C -1.429 174.971 176.600 -0.333 0.000 0.980 41 K CA -0.673 55.498 56.287 -0.193 0.000 0.849 41 K CB 1.080 33.498 32.500 -0.137 0.000 1.098 41 K HN 0.330 nan 8.250 nan 0.000 0.445 42 Y N 1.806 122.025 120.300 -0.135 0.000 2.409 42 Y HA 0.317 4.867 4.550 -0.000 0.000 0.339 42 Y C 0.063 175.922 175.900 -0.068 0.000 1.033 42 Y CA -0.955 57.070 58.100 -0.125 0.000 1.094 42 Y CB 1.269 39.540 38.460 -0.315 0.000 1.210 42 Y HN 0.261 nan 8.280 nan 0.000 0.456 43 L N 3.927 125.229 121.223 0.132 0.000 2.315 43 L HA 0.538 4.878 4.340 -0.000 0.000 0.278 43 L C 0.186 177.145 176.870 0.148 0.000 1.088 43 L CA -0.621 54.281 54.840 0.102 0.000 0.899 43 L CB 0.031 42.140 42.059 0.083 0.000 1.277 43 L HN 0.709 nan 8.230 nan 0.000 0.431 44 A N 1.831 124.719 122.820 0.114 0.000 2.340 44 A HA 0.305 4.625 4.320 -0.000 0.000 0.268 44 A C -0.429 177.245 177.584 0.151 0.000 1.100 44 A CA -0.391 51.725 52.037 0.132 0.000 0.803 44 A CB 0.296 19.314 19.000 0.030 0.000 1.043 44 A HN 0.680 nan 8.150 nan 0.000 0.488 45 H N 0.699 119.805 119.070 0.060 0.000 2.722 45 H HA 0.408 4.964 4.556 -0.000 0.000 0.328 45 H C -1.139 174.225 175.328 0.060 0.000 1.067 45 H CA 0.128 56.209 56.048 0.055 0.000 1.447 45 H CB 0.873 30.666 29.762 0.052 0.000 1.469 45 H HN 0.531 nan 8.280 nan 0.000 0.544 46 D N 6.072 126.371 120.400 -0.169 0.000 2.400 46 D HA 0.235 4.875 4.640 -0.000 0.000 0.272 46 D C -2.089 174.069 176.300 -0.238 0.000 1.220 46 D CA -2.189 51.734 54.000 -0.128 0.000 0.897 46 D CB 1.093 41.947 40.800 0.091 0.000 1.134 46 D HN 0.347 nan 8.370 nan 0.000 0.507 47 P HA -0.120 nan 4.420 nan 0.000 0.216 47 P C 0.328 177.582 177.300 -0.077 0.000 1.153 47 P CA 1.192 64.138 63.100 -0.257 0.000 0.858 47 P CB 0.295 31.862 31.700 -0.221 0.000 0.789 48 E N -0.545 119.616 120.200 -0.065 0.000 2.419 48 E HA 0.006 4.356 4.350 -0.000 0.000 0.190 48 E C -0.177 176.398 176.600 -0.041 0.000 1.040 48 E CA -0.137 56.237 56.400 -0.044 0.000 0.900 48 E CB -0.341 29.326 29.700 -0.055 0.000 1.054 48 E HN 0.173 nan 8.360 nan 0.000 0.462 49 E N 0.726 120.918 120.200 -0.015 0.000 2.257 49 E HA -0.286 4.064 4.350 -0.000 0.000 0.224 49 E C 0.828 177.402 176.600 -0.044 0.000 1.286 49 E CA 0.754 57.156 56.400 0.003 0.000 0.716 49 E CB -0.967 28.735 29.700 0.002 0.000 1.159 49 E HN 0.382 nan 8.360 nan 0.000 0.367 50 K N -0.404 119.933 120.400 -0.105 0.000 2.432 50 K HA -0.047 4.273 4.320 -0.000 0.000 0.196 50 K C -0.020 176.235 176.600 -0.574 0.000 1.038 50 K CA 0.635 56.710 56.287 -0.354 0.000 0.986 50 K CB 0.308 32.513 32.500 -0.493 0.000 0.782 50 K HN 0.071 nan 8.250 nan 0.000 0.485 51 Y N 0.873 121.160 120.300 -0.023 0.000 2.364 51 Y HA 0.348 4.898 4.550 -0.000 0.000 0.340 51 Y C -0.319 175.573 175.900 -0.012 0.000 0.975 51 Y CA -0.956 57.134 58.100 -0.017 0.000 1.089 51 Y CB 1.674 40.123 38.460 -0.019 0.000 1.192 51 Y HN -0.282 nan 8.280 nan 0.000 0.454 52 K N 1.880 122.344 120.400 0.108 0.000 2.185 52 K HA 0.431 4.751 4.320 -0.000 0.000 0.240 52 K C -1.186 175.453 176.600 0.064 0.000 0.983 52 K CA -1.349 54.976 56.287 0.064 0.000 0.873 52 K CB 1.622 34.137 32.500 0.025 0.000 1.118 52 K HN 0.404 nan 8.250 nan 0.000 0.441 53 L N 1.915 123.165 121.223 0.044 0.000 2.654 53 L HA 0.048 4.388 4.340 -0.000 0.000 0.271 53 L C 0.900 177.788 176.870 0.030 0.000 1.169 53 L CA 1.769 56.630 54.840 0.035 0.000 0.947 53 L CB -0.769 41.310 42.059 0.033 0.000 1.232 53 L HN 0.995 nan 8.230 nan 0.000 0.486 54 G N 2.606 111.420 108.800 0.024 0.000 2.336 54 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.194 54 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.194 54 G C 0.166 175.080 174.900 0.023 0.000 0.999 54 G CA -0.102 45.010 45.100 0.020 0.000 0.669 54 G HN 0.559 nan 8.290 nan 0.000 0.482 55 D N 0.498 120.923 120.400 0.041 0.000 2.399 55 D HA 0.397 5.037 4.640 -0.000 0.000 0.241 55 D C 0.281 176.597 176.300 0.026 0.000 1.133 55 D CA 0.329 54.364 54.000 0.058 0.000 0.890 55 D CB 2.046 42.927 40.800 0.136 0.000 1.201 55 D HN 0.091 nan 8.370 nan 0.000 0.432 56 V N 3.080 123.007 119.914 0.022 0.000 2.277 56 V HA 0.154 4.274 4.120 -0.000 0.000 0.269 56 V C 0.512 176.597 176.094 -0.016 0.000 1.036 56 V CA -0.554 61.741 62.300 -0.008 0.000 0.821 56 V CB 0.995 32.814 31.823 -0.006 0.000 1.052 56 V HN 0.347 nan 8.190 nan 0.000 0.462 57 V N 2.066 121.942 119.914 -0.064 0.000 3.096 57 V HA 0.693 4.813 4.120 -0.000 0.000 0.319 57 V C -0.174 175.844 176.094 -0.126 0.000 1.082 57 V CA -0.788 61.441 62.300 -0.117 0.000 1.022 57 V CB 1.991 33.633 31.823 -0.302 0.000 1.103 57 V HN 0.719 nan 8.190 nan 0.000 0.455 58 E N 1.484 121.607 120.200 -0.129 0.000 2.179 58 E HA 0.543 4.893 4.350 -0.000 0.000 0.275 58 E C -1.280 175.241 176.600 -0.132 0.000 0.945 58 E CA -0.804 55.530 56.400 -0.110 0.000 0.792 58 E CB 2.075 31.739 29.700 -0.061 0.000 1.125 58 E HN 0.505 nan 8.360 nan 0.000 0.397 59 I N 2.971 123.458 120.570 -0.138 0.000 2.460 59 I HA 0.370 4.540 4.170 -0.000 0.000 0.298 59 I C -0.096 176.066 176.117 0.074 0.000 0.989 59 I CA -0.830 60.415 61.300 -0.092 0.000 1.173 59 I CB 1.252 39.061 38.000 -0.318 0.000 1.338 59 I HN 0.470 nan 8.210 nan 0.000 0.456 60 I N 4.317 125.013 120.570 0.209 0.000 2.509 60 I HA 0.257 4.427 4.170 -0.000 0.000 0.293 60 I C 0.287 176.486 176.117 0.136 0.000 1.020 60 I CA -0.640 60.765 61.300 0.176 0.000 1.088 60 I CB 1.855 39.889 38.000 0.056 0.000 1.267 60 I HN 0.686 nan 8.210 nan 0.000 0.430 61 E N 4.468 124.602 120.200 -0.110 0.000 2.415 61 E HA 0.169 4.519 4.350 -0.000 0.000 0.263 61 E C -0.976 175.401 176.600 -0.371 0.000 0.995 61 E CA 0.335 56.333 56.400 -0.670 0.000 0.915 61 E CB 0.661 30.112 29.700 -0.415 0.000 0.951 61 E HN 0.578 nan 8.360 nan 0.000 0.449 62 S N 3.189 118.644 115.700 -0.409 0.000 2.697 62 S HA 0.361 4.830 4.470 -0.000 0.000 0.289 62 S C -0.791 173.712 174.600 -0.162 0.000 1.149 62 S CA -0.915 57.172 58.200 -0.189 0.000 0.850 62 S CB 1.493 64.641 63.200 -0.087 0.000 1.151 62 S HN 0.576 nan 8.310 nan 0.000 0.491 63 R N 1.423 121.866 120.500 -0.094 0.000 2.537 63 R HA 0.193 4.533 4.340 -0.000 0.000 0.280 63 R C -2.683 173.574 176.300 -0.072 0.000 1.058 63 R CA -1.137 54.918 56.100 -0.075 0.000 1.057 63 R CB -0.294 29.976 30.300 -0.050 0.000 0.973 63 R HN 0.257 nan 8.270 nan 0.000 0.438 64 P HA -0.108 nan 4.420 nan 0.000 0.261 64 P C 0.027 177.289 177.300 -0.063 0.000 1.165 64 P CA 0.649 63.716 63.100 -0.054 0.000 0.759 64 P CB 0.358 32.034 31.700 -0.041 0.000 0.772 65 I N 0.403 120.929 120.570 -0.074 0.000 3.883 65 I HA 0.043 4.213 4.170 -0.000 0.000 0.305 65 I C 0.890 176.946 176.117 -0.101 0.000 1.247 65 I CA 0.548 61.769 61.300 -0.132 0.000 1.350 65 I CB 0.311 38.171 38.000 -0.233 0.000 1.194 65 I HN 0.422 nan 8.210 nan 0.000 0.441 66 S N 0.066 115.732 115.700 -0.057 0.000 2.643 66 S HA 0.324 4.794 4.470 -0.000 0.000 0.270 66 S C -0.749 173.845 174.600 -0.010 0.000 1.166 66 S CA -0.962 57.219 58.200 -0.032 0.000 0.815 66 S CB 1.906 65.091 63.200 -0.025 0.000 1.139 66 S HN 0.103 nan 8.310 nan 0.000 0.472 67 K N 0.083 120.482 120.400 -0.003 0.000 2.380 67 K HA 0.264 4.584 4.320 -0.000 0.000 0.267 67 K C 0.790 177.400 176.600 0.017 0.000 0.990 67 K CA 0.410 56.701 56.287 0.006 0.000 0.946 67 K CB 0.217 32.720 32.500 0.006 0.000 0.937 67 K HN 0.875 nan 8.250 nan 0.000 0.491 68 R N 0.658 121.175 120.500 0.028 0.000 3.928 68 R HA -0.180 4.160 4.340 -0.000 0.000 0.417 68 R C -0.907 175.438 176.300 0.075 0.000 0.647 68 R CA 2.281 58.407 56.100 0.043 0.000 1.610 68 R CB -1.312 29.007 30.300 0.032 0.000 2.164 68 R HN 0.764 nan 8.270 nan 0.000 0.406 69 K N 0.204 120.642 120.400 0.063 0.000 2.263 69 K HA 0.393 4.713 4.320 -0.000 0.000 0.272 69 K C 0.007 176.653 176.600 0.075 0.000 1.033 69 K CA -0.481 55.860 56.287 0.090 0.000 0.884 69 K CB 1.259 33.786 32.500 0.046 0.000 1.107 69 K HN 0.002 nan 8.250 nan 0.000 0.460 70 R N 1.841 122.425 120.500 0.141 0.000 2.569 70 R HA 0.289 4.629 4.340 -0.000 0.000 0.422 70 R C -1.232 174.970 176.300 -0.163 0.000 0.980 70 R CA -0.139 55.959 56.100 -0.003 0.000 1.164 70 R CB 0.449 30.735 30.300 -0.024 0.000 1.520 70 R HN 0.394 nan 8.270 nan 0.000 0.567 71 F N -0.584 119.393 119.950 0.046 0.000 2.599 71 F HA 0.575 5.102 4.527 -0.000 0.000 0.311 71 F C 0.050 175.871 175.800 0.035 0.000 1.076 71 F CA -0.834 57.176 58.000 0.016 0.000 0.937 71 F CB 1.873 40.865 39.000 -0.012 0.000 1.282 71 F HN -0.366 nan 8.300 nan 0.000 0.460 72 R N 0.915 121.541 120.500 0.210 0.000 2.750 72 R HA 0.665 5.005 4.340 -0.000 0.000 0.281 72 R C -1.577 174.754 176.300 0.050 0.000 0.972 72 R CA -1.187 54.995 56.100 0.137 0.000 0.912 72 R CB 2.383 32.751 30.300 0.112 0.000 1.187 72 R HN 0.341 nan 8.270 nan 0.000 0.464 73 V N 4.464 124.349 119.914 -0.048 0.000 2.446 73 V HA -0.016 4.104 4.120 -0.000 0.000 0.276 73 V C 1.451 177.476 176.094 -0.116 0.000 1.030 73 V CA 0.361 62.528 62.300 -0.221 0.000 1.033 73 V CB 0.734 32.200 31.823 -0.595 0.000 0.993 73 V HN 0.754 nan 8.190 nan 0.000 0.477 74 L N 5.513 126.684 121.223 -0.086 0.000 2.071 74 L HA 0.214 4.554 4.340 -0.000 0.000 0.201 74 L C 1.154 178.039 176.870 0.024 0.000 1.076 74 L CA 1.088 55.920 54.840 -0.013 0.000 0.755 74 L CB 0.172 42.226 42.059 -0.009 0.000 0.915 74 L HN 0.840 nan 8.230 nan 0.000 0.445 75 R N -0.993 119.509 120.500 0.003 0.000 2.664 75 R HA 0.315 4.655 4.340 -0.000 0.000 0.266 75 R C -1.502 174.851 176.300 0.089 0.000 1.046 75 R CA -0.842 55.313 56.100 0.092 0.000 0.885 75 R CB 1.055 31.393 30.300 0.064 0.000 1.254 75 R HN 0.091 nan 8.270 nan 0.000 0.465 76 L N 2.630 123.985 121.223 0.219 0.000 2.380 76 L HA 0.244 4.584 4.340 -0.000 0.000 0.273 76 L C -0.154 176.765 176.870 0.082 0.000 1.138 76 L CA -0.281 54.676 54.840 0.196 0.000 0.832 76 L CB 1.483 43.690 42.059 0.246 0.000 1.124 76 L HN 0.694 nan 8.230 nan 0.000 0.454 77 V N 3.150 123.093 119.914 0.048 0.000 2.908 77 V HA 0.130 4.250 4.120 -0.000 0.000 0.240 77 V C -0.073 176.035 176.094 0.023 0.000 1.117 77 V CA 0.771 63.086 62.300 0.024 0.000 1.133 77 V CB 0.040 31.866 31.823 0.005 0.000 0.857 77 V HN 0.942 nan 8.190 nan 0.000 0.478 78 E N -0.578 119.637 120.200 0.026 0.000 2.343 78 E HA 0.401 4.751 4.350 -0.000 0.000 0.288 78 E C -0.797 175.819 176.600 0.027 0.000 0.907 78 E CA -0.244 56.169 56.400 0.021 0.000 0.792 78 E CB 1.488 31.195 29.700 0.012 0.000 1.275 78 E HN -0.004 nan 8.360 nan 0.000 0.402 79 S N 2.446 118.162 115.700 0.026 0.000 2.608 79 S HA 0.537 5.007 4.470 -0.000 0.000 0.261 79 S C 0.785 175.397 174.600 0.020 0.000 1.314 79 S CA 0.646 58.863 58.200 0.027 0.000 0.992 79 S CB 0.319 63.530 63.200 0.018 0.000 0.935 79 S HN 1.272 nan 8.310 nan 0.000 0.564 80 G N 2.127 110.939 108.800 0.020 0.000 2.870 80 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.343 80 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.343 80 G C -0.221 174.686 174.900 0.013 0.000 0.114 80 G CA 0.754 45.863 45.100 0.016 0.000 1.244 80 G HN 1.262 nan 8.290 nan 0.000 0.569 81 R N 1.514 122.022 120.500 0.013 0.000 2.446 81 R HA 0.087 4.427 4.340 -0.000 0.000 0.194 81 R C 0.640 176.948 176.300 0.013 0.000 1.204 81 R CA -0.812 55.295 56.100 0.011 0.000 0.763 81 R CB -0.813 29.492 30.300 0.009 0.000 1.430 81 R HN 0.297 nan 8.270 nan 0.000 0.339 82 M N 1.130 120.739 119.600 0.016 0.000 2.557 82 M HA -0.076 4.404 4.480 -0.000 0.000 0.259 82 M C 1.389 177.701 176.300 0.021 0.000 1.086 82 M CA 1.194 56.506 55.300 0.021 0.000 1.096 82 M CB -0.903 31.709 32.600 0.020 0.000 1.424 82 M HN 0.632 nan 8.290 nan 0.000 0.488 83 D N 1.044 121.453 120.400 0.016 0.000 2.158 83 D HA -0.216 4.424 4.640 -0.000 0.000 0.197 83 D C 1.963 178.275 176.300 0.020 0.000 0.995 83 D CA 1.357 55.365 54.000 0.014 0.000 0.846 83 D CB -0.686 40.120 40.800 0.010 0.000 0.941 83 D HN 0.385 nan 8.370 nan 0.000 0.456 84 L N 0.224 121.459 121.223 0.020 0.000 2.068 84 L HA -0.092 4.248 4.340 -0.000 0.000 0.204 84 L C 2.942 179.840 176.870 0.046 0.000 1.076 84 L CA 0.520 55.374 54.840 0.024 0.000 0.753 84 L CB -0.267 41.797 42.059 0.009 0.000 0.910 84 L HN -0.066 nan 8.230 nan 0.000 0.439 85 V N -0.459 119.483 119.914 0.045 0.000 2.332 85 V HA -0.261 3.859 4.120 -0.000 0.000 0.248 85 V C 2.563 178.722 176.094 0.109 0.000 1.055 85 V CA 1.549 63.900 62.300 0.083 0.000 1.038 85 V CB -0.523 31.337 31.823 0.061 0.000 0.651 85 V HN 0.418 nan 8.190 nan 0.000 0.450 86 E N 0.587 120.822 120.200 0.058 0.000 2.033 86 E HA -0.256 4.094 4.350 -0.000 0.000 0.199 86 E C 2.261 178.879 176.600 0.029 0.000 1.011 86 E CA 1.677 58.097 56.400 0.034 0.000 0.815 86 E CB -0.259 29.452 29.700 0.018 0.000 0.755 86 E HN 0.593 nan 8.360 nan 0.000 0.451 87 K N -0.294 120.130 120.400 0.040 0.000 2.001 87 K HA -0.255 4.065 4.320 -0.000 0.000 0.223 87 K C 2.254 178.875 176.600 0.035 0.000 1.055 87 K CA 2.029 58.336 56.287 0.033 0.000 0.965 87 K CB -0.694 31.834 32.500 0.047 0.000 0.730 87 K HN 0.128 nan 8.250 nan 0.000 0.449 88 Y N 1.848 122.119 120.300 -0.048 0.000 2.030 88 Y HA -0.319 4.231 4.550 -0.000 0.000 0.272 88 Y C 1.919 177.761 175.900 -0.096 0.000 1.185 88 Y CA 1.814 59.873 58.100 -0.068 0.000 1.120 88 Y CB -0.623 37.807 38.460 -0.051 0.000 0.955 88 Y HN 0.048 nan 8.280 nan 0.000 0.495 89 L N -0.497 120.611 121.223 -0.192 0.000 2.042 89 L HA -0.278 4.062 4.340 -0.000 0.000 0.210 89 L C 2.560 179.265 176.870 -0.274 0.000 1.076 89 L CA 1.820 56.484 54.840 -0.294 0.000 0.749 89 L CB -0.662 41.343 42.059 -0.090 0.000 0.893 89 L HN 0.327 nan 8.230 nan 0.000 0.432 90 I N -0.909 119.558 120.570 -0.171 0.000 2.179 90 I HA -0.295 3.875 4.170 -0.000 0.000 0.242 90 I C 2.874 178.870 176.117 -0.201 0.000 1.088 90 I CA 1.051 62.267 61.300 -0.140 0.000 1.357 90 I CB -0.432 37.522 38.000 -0.076 0.000 1.051 90 I HN 0.253 nan 8.210 nan 0.000 0.409 91 R N 0.984 121.340 120.500 -0.240 0.000 2.103 91 R HA -0.236 4.104 4.340 -0.000 0.000 0.242 91 R C 2.459 178.392 176.300 -0.612 0.000 1.142 91 R CA 1.806 57.724 56.100 -0.302 0.000 0.960 91 R CB -0.337 29.812 30.300 -0.251 0.000 0.858 91 R HN 0.333 nan 8.270 nan 0.000 0.439 92 R N 0.627 120.709 120.500 -0.696 0.000 2.070 92 R HA -0.165 4.175 4.340 -0.000 0.000 0.233 92 R C 2.264 178.305 176.300 -0.432 0.000 1.137 92 R CA 1.934 57.567 56.100 -0.777 0.000 0.945 92 R CB -0.219 29.687 30.300 -0.657 0.000 0.845 92 R HN 0.362 nan 8.270 nan 0.000 0.430 93 Q N 0.109 119.749 119.800 -0.267 0.000 2.173 93 Q HA -0.194 4.146 4.340 -0.000 0.000 0.208 93 Q C 1.822 177.792 176.000 -0.049 0.000 0.989 93 Q CA 1.770 57.499 55.803 -0.124 0.000 0.872 93 Q CB -0.226 28.454 28.738 -0.097 0.000 0.909 93 Q HN 0.416 nan 8.270 nan 0.000 0.420 94 N N -0.376 118.297 118.700 -0.046 0.000 2.223 94 N HA -0.149 4.591 4.740 -0.000 0.000 0.185 94 N C 1.430 177.059 175.510 0.199 0.000 1.016 94 N CA 1.013 54.101 53.050 0.063 0.000 0.863 94 N CB -0.273 38.261 38.487 0.079 0.000 0.983 94 N HN 0.293 nan 8.380 nan 0.000 0.429 95 Y N 1.382 121.654 120.300 -0.046 0.000 2.006 95 Y HA -0.126 4.424 4.550 -0.000 0.000 0.266 95 Y C 1.653 177.536 175.900 -0.029 0.000 1.133 95 Y CA 0.808 58.886 58.100 -0.037 0.000 1.098 95 Y CB -1.189 37.244 38.460 -0.045 0.000 0.969 95 Y HN 0.078 nan 8.280 nan 0.000 0.482 96 Q N 1.375 121.271 119.800 0.161 0.000 2.426 96 Q HA 0.034 4.374 4.340 -0.000 0.000 0.253 96 Q C 0.507 176.537 176.000 0.050 0.000 1.313 96 Q CA 0.968 56.814 55.803 0.072 0.000 0.902 96 Q CB 0.086 28.851 28.738 0.044 0.000 1.563 96 Q HN 0.711 nan 8.270 nan 0.000 0.517 97 S N 2.065 117.789 115.700 0.039 0.000 6.975 97 S HA -0.132 4.338 4.470 -0.000 0.000 0.064 97 S C 0.040 174.648 174.600 0.013 0.000 1.373 97 S CA 0.283 58.499 58.200 0.026 0.000 1.206 97 S CB -1.087 62.134 63.200 0.034 0.000 1.504 97 S HN 0.351 nan 8.310 nan 0.000 0.539 98 L N 3.924 125.154 121.223 0.012 0.000 2.858 98 L HA 0.655 4.995 4.340 -0.000 0.000 0.243 98 L C 0.883 177.736 176.870 -0.027 0.000 1.416 98 L CA 0.653 55.488 54.840 -0.009 0.000 1.182 98 L CB -1.035 41.016 42.059 -0.014 0.000 1.564 98 L HN 0.633 nan 8.230 nan 0.000 0.436 99 S N -1.218 114.471 115.700 -0.018 0.000 3.248 99 S HA 0.349 4.819 4.470 -0.000 0.000 0.173 99 S C 1.441 176.032 174.600 -0.016 0.000 0.749 99 S CA -0.459 57.728 58.200 -0.022 0.000 0.898 99 S CB 0.141 63.331 63.200 -0.017 0.000 1.027 99 S HN 0.218 nan 8.310 nan 0.000 0.781 100 K N 0.717 121.111 120.400 -0.010 0.000 2.284 100 K HA 0.372 4.692 4.320 -0.000 0.000 0.198 100 K C 2.071 178.668 176.600 -0.005 0.000 1.048 100 K CA 0.426 56.709 56.287 -0.008 0.000 0.987 100 K CB 0.202 32.699 32.500 -0.005 0.000 0.800 100 K HN 0.450 nan 8.250 nan 0.000 0.486 101 R N -0.869 119.629 120.500 -0.004 0.000 2.207 101 R HA 0.200 4.540 4.340 -0.000 0.000 0.180 101 R C -0.003 176.296 176.300 -0.001 0.000 1.445 101 R CA 0.814 56.913 56.100 -0.002 0.000 1.217 101 R CB 0.982 31.282 30.300 -0.000 0.000 1.135 101 R HN 0.154 nan 8.270 nan 0.000 0.481 102 G N -1.388 107.413 108.800 0.001 0.000 2.328 102 G HA2 0.342 4.302 3.960 -0.000 0.000 0.299 102 G HA3 0.342 4.302 3.960 -0.000 0.000 0.299 102 G C -0.683 174.222 174.900 0.008 0.000 1.435 102 G CA -0.559 44.543 45.100 0.003 0.000 0.865 102 G HN 0.450 nan 8.290 nan 0.000 0.601 103 G N -0.531 108.275 108.800 0.011 0.000 3.411 103 G HA2 0.583 4.543 3.960 -0.000 0.000 0.186 103 G HA3 0.583 4.543 3.960 -0.000 0.000 0.186 103 G C 0.165 175.071 174.900 0.010 0.000 1.766 103 G CA 0.793 45.903 45.100 0.016 0.000 0.971 103 G HN 0.774 nan 8.290 nan 0.000 0.590 104 K N -1.293 119.113 120.400 0.010 0.000 2.208 104 K HA 0.716 5.036 4.320 -0.000 0.000 0.240 104 K C 0.666 177.269 176.600 0.004 0.000 1.088 104 K CA 0.033 56.322 56.287 0.004 0.000 0.902 104 K CB 0.728 33.229 32.500 0.001 0.000 1.355 104 K HN 0.632 nan 8.250 nan 0.000 0.526 105 A N 0.000 122.821 122.820 0.002 0.000 2.254 105 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 105 A CA 0.000 52.038 52.037 0.001 0.000 0.836 105 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 105 A HN 0.000 nan 8.150 nan 0.000 0.486