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 2hgi_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 0.000 177.272 177.300 -0.047 0.000 1.155 2 P CA 0.000 63.081 63.100 -0.031 0.000 0.800 2 P CB 0.000 31.682 31.700 -0.030 0.000 0.726 3 K N 1.010 121.367 120.400 -0.072 0.000 2.597 3 K HA 0.047 4.367 4.320 -0.000 0.000 0.228 3 K C 0.575 177.088 176.600 -0.146 0.000 1.138 3 K CA -0.163 56.048 56.287 -0.127 0.000 1.185 3 K CB -0.343 32.061 32.500 -0.160 0.000 1.195 3 K HN 0.305 nan 8.250 nan 0.000 0.237 4 K N 0.656 121.006 120.400 -0.084 0.000 2.576 4 K HA -0.165 4.155 4.320 -0.000 0.000 0.269 4 K C -0.250 176.306 176.600 -0.074 0.000 0.993 4 K CA 0.766 57.025 56.287 -0.047 0.000 1.002 4 K CB 0.319 32.826 32.500 0.012 0.000 0.831 4 K HN 0.106 nan 8.250 nan 0.000 0.500 5 V N 1.352 121.251 119.914 -0.026 0.000 3.221 5 V HA 0.590 4.710 4.120 -0.000 0.000 0.299 5 V C -1.377 174.710 176.094 -0.012 0.000 1.594 5 V CA -0.303 61.987 62.300 -0.017 0.000 1.036 5 V CB 1.572 33.361 31.823 -0.056 0.000 1.107 5 V HN 0.959 nan 8.190 nan 0.000 0.476 6 L N -1.814 119.397 121.223 -0.019 0.000 3.153 6 L HA 0.789 5.129 4.340 -0.000 0.000 0.306 6 L C -0.709 176.130 176.870 -0.051 0.000 0.887 6 L CA -0.481 54.333 54.840 -0.044 0.000 1.065 6 L CB 0.673 42.690 42.059 -0.071 0.000 1.659 6 L HN 0.634 nan 8.230 nan 0.000 0.361 7 T N -1.300 113.218 114.554 -0.060 0.000 2.896 7 T HA 0.935 5.285 4.350 -0.000 0.000 0.297 7 T C -0.217 174.442 174.700 -0.068 0.000 1.108 7 T CA 0.065 62.129 62.100 -0.061 0.000 1.004 7 T CB 2.186 71.028 68.868 -0.043 0.000 1.159 7 T HN 1.306 nan 8.240 nan 0.000 0.499 8 G N -0.027 108.732 108.800 -0.069 0.000 2.635 8 G HA2 0.562 4.522 3.960 -0.000 0.000 0.194 8 G HA3 0.562 4.522 3.960 -0.000 0.000 0.194 8 G C -1.736 173.126 174.900 -0.063 0.000 1.198 8 G CA -0.140 44.921 45.100 -0.066 0.000 0.972 8 G HN 0.747 nan 8.290 nan 0.000 0.520 9 V N 0.200 120.071 119.914 -0.072 0.000 2.769 9 V HA 0.653 4.773 4.120 -0.000 0.000 0.312 9 V C -0.251 175.789 176.094 -0.089 0.000 1.061 9 V CA -0.749 61.510 62.300 -0.068 0.000 0.931 9 V CB 1.866 33.656 31.823 -0.055 0.000 1.010 9 V HN 0.629 nan 8.190 nan 0.000 0.433 10 V N 6.677 126.548 119.914 -0.071 0.000 2.479 10 V HA 0.185 4.305 4.120 -0.000 0.000 0.281 10 V C 0.182 176.239 176.094 -0.061 0.000 1.031 10 V CA 0.152 62.413 62.300 -0.065 0.000 1.038 10 V CB 1.238 33.048 31.823 -0.021 0.000 0.981 10 V HN 0.681 nan 8.190 nan 0.000 0.478 11 V N 3.928 123.790 119.914 -0.086 0.000 2.454 11 V HA 0.486 4.606 4.120 -0.000 0.000 0.255 11 V C -0.078 175.986 176.094 -0.049 0.000 1.009 11 V CA 0.061 62.302 62.300 -0.098 0.000 1.149 11 V CB -0.245 31.422 31.823 -0.260 0.000 1.418 11 V HN 1.225 nan 8.190 nan 0.000 0.567 12 S N 0.632 116.327 115.700 -0.008 0.000 2.753 12 S HA -0.137 4.333 4.470 -0.000 0.000 0.856 12 S C 0.566 175.174 174.600 0.015 0.000 0.814 12 S CA 0.139 58.347 58.200 0.014 0.000 1.543 12 S CB -0.906 62.309 63.200 0.025 0.000 1.109 12 S HN 0.895 nan 8.310 nan 0.000 0.287 13 D N 3.461 123.879 120.400 0.029 0.000 2.149 13 D HA -0.205 4.435 4.640 -0.000 0.000 0.198 13 D C 1.544 177.864 176.300 0.034 0.000 0.990 13 D CA 1.523 55.546 54.000 0.039 0.000 0.839 13 D CB -0.477 40.351 40.800 0.047 0.000 0.948 13 D HN 0.911 nan 8.370 nan 0.000 0.460 14 K N -0.668 119.750 120.400 0.029 0.000 3.952 14 K HA -0.307 4.013 4.320 -0.000 0.000 0.313 14 K C 0.485 177.101 176.600 0.027 0.000 0.719 14 K CA 2.396 58.699 56.287 0.026 0.000 1.186 14 K CB -0.936 31.578 32.500 0.023 0.000 1.126 14 K HN 0.184 nan 8.250 nan 0.000 0.691 15 M N 1.684 121.300 119.600 0.027 0.000 2.245 15 M HA 0.012 4.492 4.480 -0.000 0.000 0.330 15 M C 0.009 176.332 176.300 0.038 0.000 1.098 15 M CA 0.859 56.176 55.300 0.028 0.000 1.172 15 M CB 0.588 33.204 32.600 0.026 0.000 1.467 15 M HN 0.062 nan 8.290 nan 0.000 0.454 16 Q N 3.673 123.491 119.800 0.031 0.000 2.301 16 Q HA -0.001 4.339 4.340 -0.000 0.000 0.262 16 Q C 0.083 176.114 176.000 0.051 0.000 1.168 16 Q CA 0.045 55.868 55.803 0.034 0.000 0.908 16 Q CB 0.263 29.011 28.738 0.018 0.000 1.348 16 Q HN 0.501 nan 8.270 nan 0.000 0.441 17 K N -1.285 119.168 120.400 0.088 0.000 3.376 17 K HA -0.148 4.172 4.320 -0.000 0.000 0.326 17 K C 0.060 176.809 176.600 0.248 0.000 0.744 17 K CA 1.642 58.031 56.287 0.169 0.000 1.436 17 K CB -2.001 30.577 32.500 0.130 0.000 1.298 17 K HN 0.589 nan 8.250 nan 0.000 0.463 18 T N 2.594 117.235 114.554 0.145 0.000 2.918 18 T HA 0.434 4.784 4.350 -0.000 0.000 0.302 18 T C 0.453 175.213 174.700 0.100 0.000 1.045 18 T CA 0.063 62.244 62.100 0.134 0.000 1.114 18 T CB 1.353 70.257 68.868 0.061 0.000 0.965 18 T HN 0.238 nan 8.240 nan 0.000 0.540 19 V N -0.227 119.734 119.914 0.079 0.000 2.668 19 V HA 0.641 4.761 4.120 -0.000 0.000 0.304 19 V C 0.172 176.264 176.094 -0.004 0.000 1.071 19 V CA -1.279 61.041 62.300 0.033 0.000 0.894 19 V CB 1.165 33.007 31.823 0.032 0.000 1.008 19 V HN 0.988 nan 8.190 nan 0.000 0.425 20 T N 2.372 116.912 114.554 -0.023 0.000 2.834 20 T HA 0.666 5.016 4.350 -0.000 0.000 0.298 20 T C -0.148 174.502 174.700 -0.083 0.000 0.966 20 T CA -0.077 61.990 62.100 -0.055 0.000 1.141 20 T CB 0.772 69.597 68.868 -0.072 0.000 0.905 20 T HN 1.383 nan 8.240 nan 0.000 0.535 21 V N 3.108 122.974 119.914 -0.080 0.000 3.078 21 V HA 0.805 4.925 4.120 -0.000 0.000 0.311 21 V C -0.796 175.246 176.094 -0.086 0.000 1.138 21 V CA -1.295 60.952 62.300 -0.088 0.000 1.007 21 V CB 1.704 33.491 31.823 -0.060 0.000 1.045 21 V HN 0.960 nan 8.190 nan 0.000 0.432 22 L N 2.064 123.224 121.223 -0.103 0.000 2.410 22 L HA 0.920 5.260 4.340 -0.000 0.000 0.270 22 L C -1.049 175.769 176.870 -0.086 0.000 0.983 22 L CA -0.356 54.430 54.840 -0.091 0.000 0.822 22 L CB 1.794 43.771 42.059 -0.137 0.000 1.285 22 L HN 0.653 nan 8.230 nan 0.000 0.409 23 V N 4.094 123.949 119.914 -0.098 0.000 2.789 23 V HA 0.699 4.819 4.120 -0.000 0.000 0.311 23 V C -0.701 175.328 176.094 -0.109 0.000 1.073 23 V CA -0.270 61.950 62.300 -0.132 0.000 0.921 23 V CB 2.265 33.949 31.823 -0.232 0.000 1.009 23 V HN 0.956 nan 8.190 nan 0.000 0.426 24 E N 4.045 124.199 120.200 -0.076 0.000 2.285 24 E HA 0.702 5.052 4.350 -0.000 0.000 0.254 24 E C -0.615 175.952 176.600 -0.055 0.000 1.011 24 E CA -0.721 55.653 56.400 -0.044 0.000 0.873 24 E CB 0.954 30.647 29.700 -0.011 0.000 1.229 24 E HN 0.601 nan 8.360 nan 0.000 0.422 25 R N 0.653 121.137 120.500 -0.026 0.000 2.548 25 R HA 0.287 4.627 4.340 -0.000 0.000 0.280 25 R C -1.441 174.887 176.300 0.047 0.000 1.061 25 R CA -0.516 55.567 56.100 -0.029 0.000 0.915 25 R CB 1.114 31.359 30.300 -0.092 0.000 1.210 25 R HN 0.603 nan 8.270 nan 0.000 0.442 26 Q N 4.914 124.764 119.800 0.082 0.000 2.330 26 Q HA 0.504 4.844 4.340 -0.000 0.000 0.269 26 Q C -1.014 175.151 176.000 0.274 0.000 1.022 26 Q CA -0.715 55.186 55.803 0.164 0.000 0.796 26 Q CB 2.278 31.076 28.738 0.099 0.000 1.271 26 Q HN 0.612 nan 8.270 nan 0.000 0.450 27 F N 0.004 119.963 119.950 0.015 0.000 2.741 27 F HA 0.805 5.332 4.527 0.000 0.000 0.313 27 F C -3.070 172.752 175.800 0.036 0.000 1.153 27 F CA -2.587 55.424 58.000 0.018 0.000 0.931 27 F CB 1.537 40.542 39.000 0.008 0.000 1.335 27 F HN 0.269 nan 8.300 nan 0.000 0.460 28 P HA 0.098 nan 4.420 nan 0.000 0.279 28 P C -1.081 175.708 177.300 -0.852 0.000 1.276 28 P CA -0.020 62.824 63.100 -0.427 0.000 0.801 28 P CB 0.981 32.579 31.700 -0.169 0.000 1.127 29 H N 1.973 120.743 119.070 -0.500 0.000 2.707 29 H HA 0.094 4.650 4.556 0.000 0.000 0.359 29 H C -1.336 173.832 175.328 -0.266 0.000 1.113 29 H CA -1.348 54.466 56.048 -0.390 0.000 1.422 29 H CB 0.687 30.376 29.762 -0.122 0.000 1.443 29 H HN 0.239 nan 8.280 nan 0.000 0.591 30 P HA -0.126 nan 4.420 nan 0.000 0.220 30 P C 1.059 178.459 177.300 0.167 0.000 1.148 30 P CA 1.088 64.159 63.100 -0.048 0.000 0.803 30 P CB 0.470 32.071 31.700 -0.166 0.000 0.782 31 L N -5.176 116.371 121.223 0.540 0.000 3.360 31 L HA 0.360 4.700 4.340 -0.000 0.000 0.303 31 L C 0.174 177.170 176.870 0.209 0.000 1.218 31 L CA 0.020 55.001 54.840 0.235 0.000 1.059 31 L CB -0.101 42.000 42.059 0.070 0.000 1.468 31 L HN -0.196 nan 8.230 nan 0.000 0.614 32 Y N 0.173 120.277 120.300 -0.327 0.000 2.555 32 Y HA 0.433 4.983 4.550 0.000 0.000 0.317 32 Y C 1.680 177.441 175.900 -0.232 0.000 0.928 32 Y CA -0.840 56.935 58.100 -0.542 0.000 1.116 32 Y CB 0.734 38.533 38.460 -1.101 0.000 1.169 32 Y HN 0.271 nan 8.280 nan 0.000 0.627 33 G N 2.278 111.104 108.800 0.044 0.000 2.714 33 G HA2 -0.495 3.465 3.960 -0.000 0.000 0.368 33 G HA3 -0.495 3.465 3.960 -0.000 0.000 0.368 33 G C 0.502 175.398 174.900 -0.007 0.000 1.034 33 G CA 1.152 46.257 45.100 0.008 0.000 0.867 33 G HN 0.535 nan 8.290 nan 0.000 0.751 34 K N -0.289 120.098 120.400 -0.021 0.000 2.450 34 K HA 0.007 4.327 4.320 -0.000 0.000 0.248 34 K C 0.309 176.894 176.600 -0.025 0.000 1.056 34 K CA 1.008 57.284 56.287 -0.019 0.000 1.120 34 K CB -0.261 32.228 32.500 -0.018 0.000 0.717 34 K HN 0.980 nan 8.250 nan 0.000 0.433 35 V N 5.386 125.288 119.914 -0.019 0.000 3.003 35 V HA 0.464 4.584 4.120 -0.000 0.000 0.305 35 V C 0.151 176.248 176.094 0.005 0.000 1.078 35 V CA -0.010 62.276 62.300 -0.023 0.000 1.083 35 V CB 0.746 32.580 31.823 0.018 0.000 1.039 35 V HN 0.677 nan 8.190 nan 0.000 0.481 36 I N 2.536 123.121 120.570 0.026 0.000 2.534 36 I HA 0.581 4.751 4.170 -0.000 0.000 0.288 36 I C -0.947 175.263 176.117 0.154 0.000 1.077 36 I CA -0.887 60.465 61.300 0.086 0.000 1.051 36 I CB 1.807 39.861 38.000 0.090 0.000 1.234 36 I HN 0.730 nan 8.210 nan 0.000 0.425 37 K N 5.691 126.160 120.400 0.115 0.000 2.358 37 K HA 0.788 5.108 4.320 -0.000 0.000 0.260 37 K C -0.878 175.777 176.600 0.091 0.000 0.956 37 K CA -0.786 55.564 56.287 0.105 0.000 0.834 37 K CB 2.854 35.396 32.500 0.070 0.000 1.102 37 K HN 0.787 nan 8.250 nan 0.000 0.431 38 R N 0.969 121.520 120.500 0.085 0.000 2.930 38 R HA 0.415 4.755 4.340 -0.000 0.000 0.257 38 R C -1.170 175.152 176.300 0.037 0.000 1.107 38 R CA -0.661 55.478 56.100 0.065 0.000 0.999 38 R CB 2.232 32.577 30.300 0.074 0.000 1.209 38 R HN 0.752 nan 8.270 nan 0.000 0.486 39 S N 0.065 115.787 115.700 0.036 0.000 2.578 39 S HA 0.570 5.040 4.470 -0.000 0.000 0.301 39 S C -1.444 173.178 174.600 0.038 0.000 1.091 39 S CA -0.722 57.493 58.200 0.025 0.000 1.032 39 S CB 0.826 64.043 63.200 0.029 0.000 1.064 39 S HN 0.498 nan 8.310 nan 0.000 0.508 40 K N 2.835 123.264 120.400 0.050 0.000 2.668 40 K HA 0.237 4.557 4.320 -0.000 0.000 0.246 40 K C -1.140 175.610 176.600 0.249 0.000 0.976 40 K CA -0.588 55.800 56.287 0.168 0.000 0.902 40 K CB 1.773 34.409 32.500 0.228 0.000 1.172 40 K HN 0.586 nan 8.250 nan 0.000 0.452 41 K N 2.739 123.226 120.400 0.144 0.000 2.326 41 K HA 0.189 4.509 4.320 -0.000 0.000 0.275 41 K C -1.240 175.450 176.600 0.150 0.000 1.018 41 K CA 0.124 56.450 56.287 0.066 0.000 0.962 41 K CB 0.494 32.959 32.500 -0.060 0.000 0.953 41 K HN 0.397 nan 8.250 nan 0.000 0.475 42 Y N 2.791 122.993 120.300 -0.163 0.000 2.470 42 Y HA 0.267 4.817 4.550 -0.000 0.000 0.341 42 Y C -0.564 175.248 175.900 -0.146 0.000 1.021 42 Y CA -1.107 56.873 58.100 -0.199 0.000 1.025 42 Y CB 1.689 39.998 38.460 -0.251 0.000 1.266 42 Y HN 0.388 nan 8.280 nan 0.000 0.448 43 L N 3.779 124.954 121.223 -0.081 0.000 2.295 43 L HA 0.917 5.257 4.340 -0.000 0.000 0.285 43 L C -0.874 176.021 176.870 0.040 0.000 1.035 43 L CA -0.173 54.649 54.840 -0.030 0.000 0.806 43 L CB 0.672 42.700 42.059 -0.053 0.000 1.214 43 L HN 0.789 nan 8.230 nan 0.000 0.426 44 A N 3.662 126.518 122.820 0.061 0.000 2.469 44 A HA 0.589 4.909 4.320 -0.000 0.000 0.299 44 A C -1.447 176.209 177.584 0.120 0.000 1.098 44 A CA -0.605 51.500 52.037 0.113 0.000 0.737 44 A CB 1.239 20.286 19.000 0.078 0.000 1.312 44 A HN 0.892 nan 8.150 nan 0.000 0.414 45 H N 0.345 119.446 119.070 0.051 0.000 2.483 45 H HA 0.677 5.233 4.556 -0.000 0.000 0.338 45 H C -1.455 173.909 175.328 0.060 0.000 1.152 45 H CA -0.408 55.667 56.048 0.046 0.000 1.264 45 H CB 1.543 31.333 29.762 0.046 0.000 1.510 45 H HN 0.484 nan 8.280 nan 0.000 0.530 46 D N 4.142 124.332 120.400 -0.350 0.000 2.575 46 D HA 0.237 4.877 4.640 -0.000 0.000 0.250 46 D C -2.517 173.682 176.300 -0.167 0.000 1.279 46 D CA -2.429 51.388 54.000 -0.305 0.000 0.925 46 D CB 1.944 42.805 40.800 0.103 0.000 1.261 46 D HN 0.370 nan 8.370 nan 0.000 0.567 47 P HA 0.038 nan 4.420 nan 0.000 0.288 47 P C -0.705 176.662 177.300 0.111 0.000 1.448 47 P CA 0.602 63.810 63.100 0.179 0.000 0.764 47 P CB -0.092 31.672 31.700 0.107 0.000 1.472 48 E N -3.389 116.864 120.200 0.088 0.000 2.569 48 E HA -0.019 4.331 4.350 -0.000 0.000 0.085 48 E C -0.314 176.313 176.600 0.046 0.000 0.760 48 E CA -0.288 56.143 56.400 0.053 0.000 1.499 48 E CB -1.904 27.806 29.700 0.016 0.000 0.969 48 E HN -0.166 nan 8.360 nan 0.000 0.392 49 E N 0.688 120.935 120.200 0.078 0.000 2.252 49 E HA -0.307 4.043 4.350 -0.000 0.000 0.218 49 E C 0.620 177.258 176.600 0.062 0.000 1.253 49 E CA 1.305 57.755 56.400 0.084 0.000 0.705 49 E CB -0.907 28.831 29.700 0.064 0.000 1.172 49 E HN 0.636 nan 8.360 nan 0.000 0.369 50 K N 0.135 120.564 120.400 0.050 0.000 1.996 50 K HA -0.075 4.245 4.320 -0.000 0.000 0.216 50 K C 0.280 176.880 176.600 -0.001 0.000 1.022 50 K CA 0.596 56.824 56.287 -0.098 0.000 1.007 50 K CB -0.112 32.120 32.500 -0.447 0.000 0.946 50 K HN 0.096 nan 8.250 nan 0.000 0.447 51 Y N 2.150 122.440 120.300 -0.016 0.000 2.916 51 Y HA -0.035 4.515 4.550 -0.000 0.000 0.344 51 Y C 0.208 176.103 175.900 -0.007 0.000 1.282 51 Y CA 0.141 58.233 58.100 -0.012 0.000 1.604 51 Y CB -0.438 38.013 38.460 -0.016 0.000 1.207 51 Y HN 0.164 nan 8.280 nan 0.000 0.561 52 K N 2.024 122.511 120.400 0.144 0.000 2.245 52 K HA 0.522 4.842 4.320 -0.000 0.000 0.234 52 K C -0.833 175.807 176.600 0.067 0.000 1.021 52 K CA -1.530 54.810 56.287 0.088 0.000 0.898 52 K CB 0.895 33.428 32.500 0.056 0.000 1.163 52 K HN 0.495 nan 8.250 nan 0.000 0.459 53 L N 1.884 123.133 121.223 0.045 0.000 3.184 53 L HA -0.222 4.118 4.340 -0.000 0.000 0.341 53 L C 0.915 177.804 176.870 0.032 0.000 1.112 53 L CA 2.527 57.386 54.840 0.032 0.000 0.842 53 L CB -1.018 41.060 42.059 0.033 0.000 1.260 53 L HN 0.924 nan 8.230 nan 0.000 0.573 54 G N 2.833 111.646 108.800 0.022 0.000 2.493 54 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.206 54 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.206 54 G C 0.102 175.014 174.900 0.022 0.000 1.109 54 G CA -0.036 45.077 45.100 0.022 0.000 0.689 54 G HN 0.731 nan 8.290 nan 0.000 0.516 55 D N 1.463 121.889 120.400 0.043 0.000 2.772 55 D HA 0.321 4.961 4.640 -0.000 0.000 0.227 55 D C 0.548 176.857 176.300 0.015 0.000 1.114 55 D CA 0.672 54.708 54.000 0.060 0.000 0.832 55 D CB 1.023 41.909 40.800 0.142 0.000 1.154 55 D HN 0.414 nan 8.370 nan 0.000 0.514 56 V N 3.795 123.718 119.914 0.016 0.000 2.407 56 V HA 0.533 4.653 4.120 -0.000 0.000 0.278 56 V C 0.564 176.652 176.094 -0.010 0.000 1.037 56 V CA -0.365 61.929 62.300 -0.010 0.000 0.900 56 V CB 1.205 33.026 31.823 -0.003 0.000 0.983 56 V HN 0.453 nan 8.190 nan 0.000 0.459 57 V N 3.363 123.246 119.914 -0.052 0.000 3.156 57 V HA 0.811 4.931 4.120 -0.000 0.000 0.306 57 V C -1.342 174.702 176.094 -0.083 0.000 1.468 57 V CA -0.642 61.622 62.300 -0.061 0.000 1.047 57 V CB 2.333 34.074 31.823 -0.136 0.000 1.078 57 V HN 0.869 nan 8.190 nan 0.000 0.468 58 E N 1.615 121.770 120.200 -0.075 0.000 2.264 58 E HA 0.704 5.054 4.350 -0.000 0.000 0.260 58 E C -1.447 175.112 176.600 -0.069 0.000 0.961 58 E CA -0.598 55.766 56.400 -0.061 0.000 0.834 58 E CB 2.206 31.886 29.700 -0.033 0.000 1.230 58 E HN 1.246 nan 8.360 nan 0.000 0.412 59 I N 0.808 121.362 120.570 -0.026 0.000 2.994 59 I HA 0.499 4.669 4.170 -0.000 0.000 0.306 59 I C -1.761 174.358 176.117 0.004 0.000 1.195 59 I CA -1.142 60.167 61.300 0.014 0.000 1.001 59 I CB 1.992 40.062 38.000 0.116 0.000 1.244 59 I HN 0.631 nan 8.210 nan 0.000 0.437 60 I N 4.620 125.143 120.570 -0.077 0.000 2.509 60 I HA 0.464 4.634 4.170 -0.000 0.000 0.293 60 I C -0.467 175.162 176.117 -0.814 0.000 1.020 60 I CA -0.404 60.723 61.300 -0.288 0.000 1.088 60 I CB 1.800 39.680 38.000 -0.200 0.000 1.267 60 I HN 0.930 nan 8.210 nan 0.000 0.430 61 E N 5.346 124.775 120.200 -1.285 0.000 2.415 61 E HA 0.205 4.555 4.350 -0.000 0.000 0.263 61 E C -0.887 175.264 176.600 -0.748 0.000 0.995 61 E CA 0.093 55.345 56.400 -1.913 0.000 0.915 61 E CB 0.764 29.965 29.700 -0.831 0.000 0.951 61 E HN 0.756 nan 8.360 nan 0.000 0.449 62 S N 4.703 120.134 115.700 -0.448 0.000 4.383 62 S HA 0.401 4.871 4.470 -0.000 0.000 0.216 62 S C -0.302 174.268 174.600 -0.050 0.000 1.122 62 S CA -0.850 57.249 58.200 -0.168 0.000 1.745 62 S CB 0.353 63.498 63.200 -0.092 0.000 1.094 62 S HN 0.636 nan 8.310 nan 0.000 0.754 63 R N 1.841 122.339 120.500 -0.004 0.000 2.664 63 R HA 0.531 4.871 4.340 -0.000 0.000 0.286 63 R C -3.173 173.151 176.300 0.040 0.000 0.967 63 R CA -1.993 54.117 56.100 0.016 0.000 0.933 63 R CB 0.873 31.180 30.300 0.011 0.000 1.146 63 R HN 0.214 nan 8.270 nan 0.000 0.468 64 P HA 0.030 nan 4.420 nan 0.000 0.266 64 P C -0.788 176.528 177.300 0.028 0.000 1.186 64 P CA 0.293 63.415 63.100 0.037 0.000 0.767 64 P CB 0.405 32.119 31.700 0.023 0.000 0.820 65 I N 0.026 120.611 120.570 0.026 0.000 2.842 65 I HA 0.347 4.517 4.170 -0.000 0.000 0.296 65 I C 0.210 176.326 176.117 -0.002 0.000 1.538 65 I CA -0.342 60.960 61.300 0.005 0.000 0.994 65 I CB 1.592 39.597 38.000 0.008 0.000 1.372 65 I HN 0.574 nan 8.210 nan 0.000 0.478 66 S N 4.017 119.703 115.700 -0.022 0.000 3.366 66 S HA -0.284 4.186 4.470 -0.000 0.000 0.625 66 S C -0.561 174.031 174.600 -0.013 0.000 2.797 66 S CA 1.817 60.004 58.200 -0.022 0.000 3.953 66 S CB -0.477 62.710 63.200 -0.022 0.000 0.301 66 S HN 1.162 nan 8.310 nan 0.000 1.237 67 K N 0.365 120.755 120.400 -0.016 0.000 2.616 67 K HA 0.699 5.019 4.320 -0.000 0.000 0.255 67 K C 0.033 176.613 176.600 -0.033 0.000 0.995 67 K CA -0.173 56.103 56.287 -0.020 0.000 0.860 67 K CB 1.299 33.787 32.500 -0.020 0.000 1.264 67 K HN 0.898 nan 8.250 nan 0.000 0.451 68 R N 1.260 121.734 120.500 -0.043 0.000 3.080 68 R HA -0.123 4.217 4.340 -0.000 0.000 0.484 68 R C -0.785 175.467 176.300 -0.080 0.000 0.617 68 R CA 1.241 57.291 56.100 -0.083 0.000 1.389 68 R CB -0.660 29.588 30.300 -0.087 0.000 2.070 68 R HN 0.752 nan 8.270 nan 0.000 0.394 69 K N 1.498 121.884 120.400 -0.023 0.000 2.598 69 K HA 0.209 4.529 4.320 -0.000 0.000 0.226 69 K C 0.285 176.939 176.600 0.090 0.000 1.156 69 K CA -0.545 55.757 56.287 0.025 0.000 1.122 69 K CB 0.363 32.883 32.500 0.033 0.000 1.739 69 K HN 0.044 nan 8.250 nan 0.000 0.472 70 R N 1.246 121.823 120.500 0.128 0.000 2.356 70 R HA 0.160 4.500 4.340 -0.000 0.000 0.234 70 R C -0.547 176.101 176.300 0.581 0.000 0.929 70 R CA 0.104 56.363 56.100 0.265 0.000 1.084 70 R CB -0.260 30.186 30.300 0.243 0.000 1.105 70 R HN 0.192 nan 8.270 nan 0.000 0.515 71 F N 0.758 120.736 119.950 0.047 0.000 2.588 71 F HA 0.474 5.001 4.527 -0.000 0.000 0.314 71 F C 0.275 176.108 175.800 0.055 0.000 1.069 71 F CA -1.580 56.455 58.000 0.058 0.000 0.931 71 F CB 1.483 40.537 39.000 0.089 0.000 1.260 71 F HN -0.165 nan 8.300 nan 0.000 0.465 72 R N 1.057 121.650 120.500 0.156 0.000 2.670 72 R HA 0.817 5.157 4.340 -0.000 0.000 0.289 72 R C -1.326 174.979 176.300 0.009 0.000 0.965 72 R CA -1.041 55.106 56.100 0.078 0.000 0.899 72 R CB 1.454 31.784 30.300 0.050 0.000 1.173 72 R HN 0.316 nan 8.270 nan 0.000 0.456 73 V N 2.259 122.138 119.914 -0.057 0.000 3.332 73 V HA -0.057 4.063 4.120 -0.000 0.000 0.305 73 V C 0.926 176.989 176.094 -0.051 0.000 1.114 73 V CA -0.144 62.077 62.300 -0.133 0.000 1.194 73 V CB 0.645 32.298 31.823 -0.282 0.000 1.027 73 V HN 0.724 nan 8.190 nan 0.000 0.492 74 L N 1.776 122.978 121.223 -0.035 0.000 3.284 74 L HA 0.455 4.795 4.340 -0.000 0.000 0.294 74 L C 0.223 177.142 176.870 0.082 0.000 1.183 74 L CA 0.509 55.360 54.840 0.019 0.000 1.056 74 L CB 0.243 42.292 42.059 -0.016 0.000 1.513 74 L HN 1.001 nan 8.230 nan 0.000 0.601 75 R N -0.230 120.352 120.500 0.137 0.000 4.162 75 R HA 0.117 4.457 4.340 -0.000 0.000 0.260 75 R C -2.342 174.104 176.300 0.242 0.000 0.964 75 R CA -0.590 55.644 56.100 0.224 0.000 1.072 75 R CB 0.243 30.600 30.300 0.096 0.000 1.259 75 R HN 0.065 nan 8.270 nan 0.000 0.593 76 L N 4.179 125.580 121.223 0.298 0.000 2.331 76 L HA 0.317 4.657 4.340 -0.000 0.000 0.278 76 L C 0.591 177.519 176.870 0.098 0.000 1.106 76 L CA -0.135 54.840 54.840 0.226 0.000 0.824 76 L CB 1.435 43.608 42.059 0.189 0.000 1.142 76 L HN 0.619 nan 8.230 nan 0.000 0.443 77 V N 1.613 121.566 119.914 0.066 0.000 3.359 77 V HA 0.263 4.383 4.120 -0.000 0.000 0.245 77 V C -0.041 176.070 176.094 0.029 0.000 1.247 77 V CA -0.033 62.287 62.300 0.034 0.000 1.145 77 V CB 0.315 32.148 31.823 0.016 0.000 0.906 77 V HN 0.768 nan 8.190 nan 0.000 0.464 78 E N 0.245 120.466 120.200 0.035 0.000 2.334 78 E HA 0.391 4.741 4.350 -0.000 0.000 0.280 78 E C -1.075 175.547 176.600 0.038 0.000 0.899 78 E CA 0.056 56.473 56.400 0.028 0.000 0.813 78 E CB 1.827 31.538 29.700 0.017 0.000 1.318 78 E HN 0.094 nan 8.360 nan 0.000 0.399 79 S N 3.519 119.241 115.700 0.037 0.000 2.404 79 S HA 0.754 5.224 4.470 -0.000 0.000 0.309 79 S C 0.370 174.987 174.600 0.028 0.000 1.076 79 S CA 0.769 58.994 58.200 0.041 0.000 1.095 79 S CB 0.048 63.268 63.200 0.034 0.000 0.972 79 S HN 0.963 nan 8.310 nan 0.000 0.484 80 G N 3.906 112.723 108.800 0.029 0.000 2.055 80 G HA2 -0.069 3.891 3.960 -0.000 0.000 0.160 80 G HA3 -0.069 3.891 3.960 -0.000 0.000 0.160 80 G C -0.185 174.728 174.900 0.021 0.000 1.087 80 G CA -0.199 44.915 45.100 0.023 0.000 1.269 80 G HN 0.952 nan 8.290 nan 0.000 0.461 81 R N -0.135 120.375 120.500 0.017 0.000 3.225 81 R HA -0.139 4.201 4.340 -0.000 0.000 0.245 81 R C 1.768 178.078 176.300 0.018 0.000 0.928 81 R CA 1.306 57.415 56.100 0.016 0.000 0.632 81 R CB -1.408 28.900 30.300 0.013 0.000 1.038 81 R HN 0.478 nan 8.270 nan 0.000 0.461 82 M N 0.159 119.771 119.600 0.020 0.000 2.296 82 M HA -0.141 4.339 4.480 -0.000 0.000 0.265 82 M C 1.732 178.047 176.300 0.026 0.000 1.064 82 M CA 1.962 57.276 55.300 0.023 0.000 1.109 82 M CB -0.861 31.753 32.600 0.023 0.000 1.396 82 M HN 0.515 nan 8.290 nan 0.000 0.430 83 D N 1.389 121.802 120.400 0.023 0.000 2.160 83 D HA -0.249 4.391 4.640 -0.000 0.000 0.189 83 D C 1.906 178.225 176.300 0.031 0.000 1.003 83 D CA 1.815 55.830 54.000 0.024 0.000 0.846 83 D CB -1.198 39.614 40.800 0.020 0.000 0.949 83 D HN 0.421 nan 8.370 nan 0.000 0.446 84 L N 0.562 121.802 121.223 0.028 0.000 1.991 84 L HA -0.264 4.076 4.340 -0.000 0.000 0.221 84 L C 3.041 179.944 176.870 0.055 0.000 1.079 84 L CA 1.957 56.817 54.840 0.034 0.000 0.778 84 L CB -1.471 40.599 42.059 0.019 0.000 0.893 84 L HN -0.054 nan 8.230 nan 0.000 0.437 85 V N -0.535 119.407 119.914 0.048 0.000 2.250 85 V HA -0.346 3.774 4.120 -0.000 0.000 0.253 85 V C 2.766 178.913 176.094 0.088 0.000 1.065 85 V CA 2.272 64.612 62.300 0.067 0.000 1.039 85 V CB -0.750 31.101 31.823 0.046 0.000 0.647 85 V HN 0.444 nan 8.190 nan 0.000 0.446 86 E N 0.255 120.490 120.200 0.058 0.000 2.048 86 E HA -0.229 4.121 4.350 -0.000 0.000 0.202 86 E C 2.221 178.852 176.600 0.051 0.000 1.021 86 E CA 1.397 57.825 56.400 0.047 0.000 0.825 86 E CB -0.459 29.260 29.700 0.031 0.000 0.756 86 E HN 0.425 nan 8.360 nan 0.000 0.454 87 K N -0.049 120.386 120.400 0.057 0.000 2.032 87 K HA -0.221 4.099 4.320 -0.000 0.000 0.218 87 K C 2.262 178.905 176.600 0.072 0.000 1.054 87 K CA 1.662 57.983 56.287 0.057 0.000 0.941 87 K CB -1.309 31.230 32.500 0.065 0.000 0.720 87 K HN 0.280 nan 8.250 nan 0.000 0.449 88 Y N 1.620 121.906 120.300 -0.023 0.000 2.114 88 Y HA -0.222 4.328 4.550 0.000 0.000 0.282 88 Y C 2.202 178.080 175.900 -0.036 0.000 1.165 88 Y CA 1.383 59.458 58.100 -0.042 0.000 1.148 88 Y CB -0.543 37.891 38.460 -0.042 0.000 0.972 88 Y HN 0.002 nan 8.280 nan 0.000 0.504 89 L N -0.355 120.880 121.223 0.021 0.000 1.934 89 L HA -0.344 3.996 4.340 -0.000 0.000 0.227 89 L C 2.459 179.265 176.870 -0.106 0.000 1.084 89 L CA 2.204 57.014 54.840 -0.050 0.000 0.790 89 L CB -0.812 41.259 42.059 0.021 0.000 0.896 89 L HN 0.218 nan 8.230 nan 0.000 0.437 90 I N -1.096 119.443 120.570 -0.052 0.000 2.546 90 I HA -0.219 3.951 4.170 -0.000 0.000 0.255 90 I C 2.762 178.845 176.117 -0.056 0.000 1.163 90 I CA 0.600 61.874 61.300 -0.043 0.000 1.457 90 I CB -0.376 37.617 38.000 -0.013 0.000 1.092 90 I HN 0.344 nan 8.210 nan 0.000 0.434 91 R N 1.666 122.120 120.500 -0.078 0.000 2.105 91 R HA -0.231 4.109 4.340 -0.000 0.000 0.239 91 R C 2.437 178.674 176.300 -0.104 0.000 1.135 91 R CA 1.618 57.678 56.100 -0.067 0.000 0.967 91 R CB -0.277 29.978 30.300 -0.076 0.000 0.861 91 R HN 0.298 nan 8.270 nan 0.000 0.442 92 R N 0.478 120.814 120.500 -0.273 0.000 2.075 92 R HA -0.212 4.128 4.340 -0.000 0.000 0.230 92 R C 2.212 178.471 176.300 -0.068 0.000 1.140 92 R CA 2.132 58.030 56.100 -0.337 0.000 0.928 92 R CB -0.415 29.539 30.300 -0.576 0.000 0.834 92 R HN 0.212 nan 8.270 nan 0.000 0.429 93 Q N 0.710 120.471 119.800 -0.066 0.000 2.133 93 Q HA -0.195 4.145 4.340 -0.000 0.000 0.208 93 Q C 1.831 177.847 176.000 0.028 0.000 0.991 93 Q CA 2.541 58.338 55.803 -0.010 0.000 0.867 93 Q CB -0.226 28.503 28.738 -0.015 0.000 0.911 93 Q HN 0.510 nan 8.270 nan 0.000 0.417 94 N N -0.905 117.816 118.700 0.035 0.000 2.192 94 N HA -0.212 4.528 4.740 -0.000 0.000 0.188 94 N C 1.335 176.891 175.510 0.077 0.000 1.013 94 N CA 1.080 54.160 53.050 0.049 0.000 0.863 94 N CB -0.589 37.934 38.487 0.060 0.000 0.990 94 N HN 0.338 nan 8.380 nan 0.000 0.430 95 Y N 1.791 122.051 120.300 -0.066 0.000 2.446 95 Y HA -0.176 4.374 4.550 -0.000 0.000 0.287 95 Y C 2.512 178.387 175.900 -0.040 0.000 1.159 95 Y CA 1.153 59.218 58.100 -0.058 0.000 1.297 95 Y CB -0.090 38.319 38.460 -0.085 0.000 0.974 95 Y HN 0.120 nan 8.280 nan 0.000 0.557 96 Q N 0.443 120.252 119.800 0.015 0.000 1.909 96 Q HA -0.052 4.288 4.340 -0.000 0.000 0.209 96 Q C 1.032 176.997 176.000 -0.058 0.000 0.974 96 Q CA 1.270 57.058 55.803 -0.026 0.000 0.851 96 Q CB -0.828 27.910 28.738 -0.001 0.000 0.904 96 Q HN 0.381 nan 8.270 nan 0.000 0.445 97 S N 1.487 117.167 115.700 -0.034 0.000 3.508 97 S HA -0.114 4.356 4.470 -0.000 0.000 0.199 97 S C 0.418 174.981 174.600 -0.061 0.000 0.403 97 S CA 0.423 58.601 58.200 -0.037 0.000 1.618 97 S CB -0.665 62.520 63.200 -0.024 0.000 1.080 97 S HN 0.443 nan 8.310 nan 0.000 0.367 98 L N 0.522 121.707 121.223 -0.065 0.000 4.729 98 L HA 0.183 4.523 4.340 -0.000 0.000 0.475 98 L C 1.693 178.527 176.870 -0.059 0.000 0.998 98 L CA 0.721 55.516 54.840 -0.076 0.000 1.787 98 L CB -1.249 40.734 42.059 -0.127 0.000 1.626 98 L HN 0.641 nan 8.230 nan 0.000 0.597 99 S N 1.533 117.206 115.700 -0.045 0.000 2.355 99 S HA -0.033 4.437 4.470 -0.000 0.000 0.210 99 S C 1.095 175.678 174.600 -0.027 0.000 1.035 99 S CA 1.642 59.822 58.200 -0.034 0.000 1.011 99 S CB 0.226 63.411 63.200 -0.025 0.000 1.000 99 S HN 0.452 nan 8.310 nan 0.000 0.423 100 K N 0.171 120.557 120.400 -0.022 0.000 2.860 100 K HA 0.305 4.625 4.320 -0.000 0.000 0.204 100 K C 0.547 177.137 176.600 -0.016 0.000 1.127 100 K CA -0.408 55.868 56.287 -0.018 0.000 1.050 100 K CB 0.879 33.371 32.500 -0.014 0.000 0.745 100 K HN 0.307 nan 8.250 nan 0.000 0.459 101 R N -1.547 118.942 120.500 -0.019 0.000 3.246 101 R HA 0.303 4.643 4.340 -0.000 0.000 0.144 101 R C 0.803 177.093 176.300 -0.017 0.000 0.772 101 R CA 0.845 56.936 56.100 -0.016 0.000 1.364 101 R CB 0.429 30.721 30.300 -0.013 0.000 1.665 101 R HN 0.154 nan 8.270 nan 0.000 0.520 102 G N -0.027 108.759 108.800 -0.022 0.000 2.687 102 G HA2 0.361 4.321 3.960 -0.000 0.000 0.106 102 G HA3 0.361 4.321 3.960 -0.000 0.000 0.106 102 G C -1.124 173.758 174.900 -0.029 0.000 1.082 102 G CA 0.199 45.285 45.100 -0.023 0.000 1.394 102 G HN 0.675 nan 8.290 nan 0.000 0.627 103 G N 0.327 109.113 108.800 -0.023 0.000 2.378 103 G HA2 0.527 4.487 3.960 -0.000 0.000 0.306 103 G HA3 0.527 4.487 3.960 -0.000 0.000 0.306 103 G C -0.445 174.448 174.900 -0.011 0.000 1.413 103 G CA 0.225 45.311 45.100 -0.024 0.000 1.123 103 G HN 0.534 nan 8.290 nan 0.000 0.587 104 K N 0.750 121.146 120.400 -0.007 0.000 2.412 104 K HA -0.028 4.292 4.320 -0.000 0.000 0.242 104 K C 1.322 177.923 176.600 0.002 0.000 1.111 104 K CA 1.443 57.730 56.287 0.001 0.000 1.127 104 K CB -0.084 32.422 32.500 0.009 0.000 0.675 104 K HN 2.443 nan 8.250 nan 0.000 0.401 105 A N 0.000 122.822 122.820 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 52.039 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