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 2hgr_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 0.000 177.270 177.300 -0.050 0.000 1.155 2 P CA 0.000 63.079 63.100 -0.036 0.000 0.800 2 P CB 0.000 31.678 31.700 -0.037 0.000 0.726 3 K N 0.761 121.124 120.400 -0.062 0.000 2.408 3 K HA 0.168 4.488 4.320 -0.000 0.000 0.231 3 K C 0.325 176.842 176.600 -0.139 0.000 1.261 3 K CA -0.404 55.828 56.287 -0.092 0.000 1.193 3 K CB -0.265 32.183 32.500 -0.086 0.000 1.431 3 K HN 0.260 nan 8.250 nan 0.000 0.243 4 K N 0.817 121.140 120.400 -0.129 0.000 2.578 4 K HA -0.166 4.154 4.320 -0.000 0.000 0.266 4 K C -0.417 176.047 176.600 -0.227 0.000 1.015 4 K CA 0.783 56.983 56.287 -0.145 0.000 1.045 4 K CB 0.264 32.696 32.500 -0.112 0.000 0.789 4 K HN 0.133 nan 8.250 nan 0.000 0.478 5 V N 2.423 122.227 119.914 -0.183 0.000 3.279 5 V HA 0.634 4.754 4.120 -0.000 0.000 0.296 5 V C -1.341 174.673 176.094 -0.132 0.000 1.470 5 V CA -0.356 61.827 62.300 -0.195 0.000 1.065 5 V CB 1.728 33.462 31.823 -0.149 0.000 1.124 5 V HN 0.908 nan 8.190 nan 0.000 0.461 6 L N -1.136 120.018 121.223 -0.115 0.000 3.176 6 L HA 0.891 5.231 4.340 -0.000 0.000 0.294 6 L C -0.719 176.110 176.870 -0.068 0.000 0.981 6 L CA -0.337 54.452 54.840 -0.086 0.000 1.015 6 L CB 1.077 43.075 42.059 -0.102 0.000 1.591 6 L HN 0.634 nan 8.230 nan 0.000 0.371 7 T N -1.854 112.667 114.554 -0.055 0.000 2.887 7 T HA 0.966 5.316 4.350 -0.000 0.000 0.292 7 T C -0.365 174.313 174.700 -0.037 0.000 1.087 7 T CA 0.146 62.222 62.100 -0.039 0.000 1.009 7 T CB 1.926 70.783 68.868 -0.019 0.000 1.203 7 T HN 1.452 nan 8.240 nan 0.000 0.518 8 G N 0.006 108.790 108.800 -0.027 0.000 2.474 8 G HA2 0.489 4.449 3.960 -0.000 0.000 0.234 8 G HA3 0.489 4.449 3.960 -0.000 0.000 0.234 8 G C -1.675 173.215 174.900 -0.015 0.000 1.204 8 G CA 0.083 45.170 45.100 -0.021 0.000 0.939 8 G HN 0.812 nan 8.290 nan 0.000 0.491 9 V N 0.584 120.484 119.914 -0.023 0.000 2.513 9 V HA 0.627 4.747 4.120 -0.000 0.000 0.299 9 V C -0.013 176.058 176.094 -0.039 0.000 1.035 9 V CA -0.720 61.568 62.300 -0.019 0.000 0.889 9 V CB 1.574 33.389 31.823 -0.014 0.000 0.988 9 V HN 0.699 nan 8.190 nan 0.000 0.440 10 V N 7.285 127.188 119.914 -0.018 0.000 2.485 10 V HA 0.118 4.238 4.120 -0.000 0.000 0.287 10 V C 0.339 176.419 176.094 -0.024 0.000 1.022 10 V CA 0.266 62.555 62.300 -0.020 0.000 1.067 10 V CB 1.074 32.919 31.823 0.036 0.000 0.967 10 V HN 0.693 nan 8.190 nan 0.000 0.479 11 V N 4.073 123.953 119.914 -0.057 0.000 2.572 11 V HA 0.500 4.620 4.120 -0.000 0.000 0.274 11 V C -0.033 176.040 176.094 -0.036 0.000 1.075 11 V CA 0.262 62.517 62.300 -0.075 0.000 1.237 11 V CB -0.086 31.595 31.823 -0.237 0.000 1.517 11 V HN 1.183 nan 8.190 nan 0.000 0.616 12 S N 1.006 116.709 115.700 0.004 0.000 2.964 12 S HA -0.109 4.361 4.470 -0.000 0.000 0.878 12 S C 0.538 175.147 174.600 0.015 0.000 0.634 12 S CA 0.088 58.300 58.200 0.019 0.000 1.555 12 S CB -0.812 62.403 63.200 0.026 0.000 1.078 12 S HN 0.775 nan 8.310 nan 0.000 0.757 13 D N 4.262 124.679 120.400 0.029 0.000 2.078 13 D HA -0.206 4.434 4.640 -0.000 0.000 0.193 13 D C 1.582 177.895 176.300 0.022 0.000 0.990 13 D CA 1.594 55.615 54.000 0.035 0.000 0.827 13 D CB -0.633 40.195 40.800 0.047 0.000 0.975 13 D HN 0.900 nan 8.370 nan 0.000 0.451 14 K N -0.313 120.099 120.400 0.020 0.000 8.035 14 K HA -0.310 4.010 4.320 -0.000 0.000 0.472 14 K C 0.839 177.444 176.600 0.007 0.000 0.607 14 K CA 2.218 58.513 56.287 0.013 0.000 1.544 14 K CB -1.255 31.250 32.500 0.009 0.000 1.045 14 K HN 0.222 nan 8.250 nan 0.000 0.979 15 M N 1.714 121.314 119.600 0.000 0.000 2.240 15 M HA -0.003 4.477 4.480 -0.000 0.000 0.317 15 M C 0.184 176.481 176.300 -0.005 0.000 1.087 15 M CA 0.741 56.035 55.300 -0.009 0.000 1.176 15 M CB 0.551 33.138 32.600 -0.023 0.000 1.439 15 M HN 0.086 nan 8.290 nan 0.000 0.452 16 Q N 2.738 122.528 119.800 -0.016 0.000 2.295 16 Q HA 0.088 4.428 4.340 -0.000 0.000 0.259 16 Q C 0.070 176.051 176.000 -0.031 0.000 0.976 16 Q CA -0.268 55.527 55.803 -0.013 0.000 0.923 16 Q CB 0.610 29.338 28.738 -0.017 0.000 1.185 16 Q HN 0.470 nan 8.270 nan 0.000 0.410 17 K N -0.728 119.676 120.400 0.006 0.000 3.548 17 K HA -0.172 4.148 4.320 -0.000 0.000 0.310 17 K C -0.069 176.536 176.600 0.009 0.000 1.282 17 K CA 1.319 57.624 56.287 0.031 0.000 1.008 17 K CB -1.940 30.543 32.500 -0.027 0.000 1.265 17 K HN 0.600 nan 8.250 nan 0.000 0.430 18 T N 0.644 115.181 114.554 -0.029 0.000 2.943 18 T HA 0.647 4.997 4.350 -0.000 0.000 0.284 18 T C -0.088 174.621 174.700 0.015 0.000 1.015 18 T CA -0.184 61.900 62.100 -0.026 0.000 1.042 18 T CB 2.215 71.046 68.868 -0.063 0.000 1.055 18 T HN 0.135 nan 8.240 nan 0.000 0.500 19 V N -0.463 119.456 119.914 0.008 0.000 2.752 19 V HA 0.612 4.732 4.120 -0.000 0.000 0.302 19 V C 0.018 176.092 176.094 -0.034 0.000 1.133 19 V CA -1.292 61.002 62.300 -0.010 0.000 0.919 19 V CB 0.917 32.730 31.823 -0.017 0.000 1.026 19 V HN 0.989 nan 8.190 nan 0.000 0.429 20 T N 2.011 116.541 114.554 -0.039 0.000 2.870 20 T HA 0.706 5.056 4.350 -0.000 0.000 0.300 20 T C -0.019 174.637 174.700 -0.073 0.000 0.989 20 T CA 0.068 62.134 62.100 -0.058 0.000 1.139 20 T CB 0.941 69.771 68.868 -0.063 0.000 0.920 20 T HN 1.954 nan 8.240 nan 0.000 0.537 21 V N 1.198 121.073 119.914 -0.066 0.000 3.114 21 V HA 0.817 4.937 4.120 -0.000 0.000 0.308 21 V C -1.079 174.982 176.094 -0.056 0.000 1.168 21 V CA -1.411 60.849 62.300 -0.066 0.000 1.015 21 V CB 1.722 33.520 31.823 -0.041 0.000 1.050 21 V HN 0.907 nan 8.190 nan 0.000 0.433 22 L N 2.323 123.502 121.223 -0.074 0.000 2.333 22 L HA 0.903 5.243 4.340 -0.000 0.000 0.280 22 L C -0.723 176.134 176.870 -0.022 0.000 1.004 22 L CA -0.344 54.465 54.840 -0.053 0.000 0.820 22 L CB 1.552 43.542 42.059 -0.114 0.000 1.247 22 L HN 0.820 nan 8.230 nan 0.000 0.416 23 V N 4.503 124.415 119.914 -0.004 0.000 2.735 23 V HA 0.691 4.811 4.120 -0.000 0.000 0.310 23 V C -0.749 175.343 176.094 -0.004 0.000 1.061 23 V CA -0.291 61.986 62.300 -0.039 0.000 0.913 23 V CB 2.195 33.933 31.823 -0.142 0.000 1.005 23 V HN 0.920 nan 8.190 nan 0.000 0.428 24 E N 4.327 124.531 120.200 0.006 0.000 2.243 24 E HA 0.713 5.063 4.350 -0.000 0.000 0.260 24 E C -0.654 175.972 176.600 0.044 0.000 0.985 24 E CA -0.674 55.751 56.400 0.041 0.000 0.858 24 E CB 1.252 30.982 29.700 0.049 0.000 1.210 24 E HN 0.616 nan 8.360 nan 0.000 0.411 25 R N 0.977 121.532 120.500 0.091 0.000 2.548 25 R HA 0.287 4.627 4.340 -0.000 0.000 0.280 25 R C -1.458 174.976 176.300 0.224 0.000 1.061 25 R CA -0.531 55.643 56.100 0.123 0.000 0.915 25 R CB 1.110 31.468 30.300 0.097 0.000 1.210 25 R HN 0.643 nan 8.270 nan 0.000 0.442 26 Q N 4.091 124.024 119.800 0.221 0.000 2.365 26 Q HA 0.632 4.972 4.340 -0.000 0.000 0.269 26 Q C -0.977 175.238 176.000 0.358 0.000 1.061 26 Q CA -0.779 55.155 55.803 0.218 0.000 0.816 26 Q CB 2.316 31.112 28.738 0.096 0.000 1.325 26 Q HN 0.569 nan 8.270 nan 0.000 0.446 27 F N -1.863 118.107 119.950 0.032 0.000 2.773 27 F HA 0.736 5.263 4.527 0.000 0.000 0.314 27 F C -3.082 172.749 175.800 0.051 0.000 1.160 27 F CA -2.597 55.423 58.000 0.033 0.000 0.920 27 F CB 0.917 39.931 39.000 0.023 0.000 1.323 27 F HN 0.260 nan 8.300 nan 0.000 0.457 28 P HA 0.086 nan 4.420 nan 0.000 0.282 28 P C -0.915 176.385 177.300 0.000 0.000 1.249 28 P CA 0.133 63.237 63.100 0.006 0.000 0.806 28 P CB 0.958 32.716 31.700 0.096 0.000 0.984 29 H N 5.215 124.205 119.070 -0.135 0.000 2.928 29 H HA 0.042 4.598 4.556 -0.000 0.000 0.338 29 H C -1.239 174.120 175.328 0.053 0.000 1.047 29 H CA -1.119 54.893 56.048 -0.059 0.000 1.435 29 H CB 0.631 30.389 29.762 -0.008 0.000 1.428 29 H HN 0.297 nan 8.280 nan 0.000 0.590 30 P HA -0.181 nan 4.420 nan 0.000 0.215 30 P C 1.318 178.726 177.300 0.180 0.000 1.153 30 P CA 1.129 64.294 63.100 0.109 0.000 0.853 30 P CB 0.429 32.111 31.700 -0.029 0.000 0.788 31 L N -3.865 117.547 121.223 0.314 0.000 2.731 31 L HA 0.282 4.622 4.340 -0.000 0.000 0.240 31 L C 1.138 178.067 176.870 0.098 0.000 1.120 31 L CA 0.450 55.319 54.840 0.048 0.000 0.913 31 L CB -0.331 41.563 42.059 -0.275 0.000 1.213 31 L HN -0.149 nan 8.230 nan 0.000 0.515 32 Y N -0.875 119.429 120.300 0.005 0.000 2.719 32 Y HA 0.404 4.954 4.550 0.000 0.000 0.251 32 Y C 1.799 177.580 175.900 -0.198 0.000 1.159 32 Y CA -0.536 57.324 58.100 -0.400 0.000 1.166 32 Y CB 0.629 38.455 38.460 -1.057 0.000 1.219 32 Y HN 0.229 nan 8.280 nan 0.000 0.551 33 G N 1.900 110.788 108.800 0.146 0.000 4.217 33 G HA2 -0.516 3.444 3.960 -0.000 0.000 0.366 33 G HA3 -0.516 3.444 3.960 -0.000 0.000 0.366 33 G C 0.559 175.498 174.900 0.064 0.000 1.707 33 G CA 1.113 46.271 45.100 0.097 0.000 1.697 33 G HN 0.374 nan 8.290 nan 0.000 0.855 34 K N 0.644 121.047 120.400 0.005 0.000 2.433 34 K HA 0.018 4.338 4.320 -0.000 0.000 0.247 34 K C 0.310 176.895 176.600 -0.026 0.000 1.047 34 K CA 1.024 57.297 56.287 -0.023 0.000 1.122 34 K CB -0.327 32.137 32.500 -0.060 0.000 0.719 34 K HN 1.221 nan 8.250 nan 0.000 0.443 35 V N 6.903 126.792 119.914 -0.043 0.000 2.572 35 V HA 0.253 4.373 4.120 -0.000 0.000 0.291 35 V C 0.251 176.269 176.094 -0.126 0.000 1.039 35 V CA -0.213 62.035 62.300 -0.086 0.000 1.055 35 V CB 0.215 32.009 31.823 -0.048 0.000 0.969 35 V HN 0.610 nan 8.190 nan 0.000 0.482 36 I N 5.403 125.803 120.570 -0.283 0.000 2.355 36 I HA 0.606 4.776 4.170 -0.000 0.000 0.288 36 I C -0.580 175.362 176.117 -0.291 0.000 0.999 36 I CA -0.695 60.434 61.300 -0.286 0.000 1.163 36 I CB 1.401 39.144 38.000 -0.429 0.000 1.316 36 I HN 0.661 nan 8.210 nan 0.000 0.454 37 K N 6.624 126.969 120.400 -0.092 0.000 2.259 37 K HA 0.823 5.143 4.320 -0.000 0.000 0.252 37 K C -0.802 175.829 176.600 0.051 0.000 0.936 37 K CA -0.912 55.379 56.287 0.007 0.000 0.810 37 K CB 3.075 35.590 32.500 0.024 0.000 1.143 37 K HN 0.786 nan 8.250 nan 0.000 0.427 38 R N 0.346 120.914 120.500 0.112 0.000 3.006 38 R HA 0.416 4.756 4.340 -0.000 0.000 0.261 38 R C -1.424 174.947 176.300 0.119 0.000 1.113 38 R CA -0.452 55.718 56.100 0.117 0.000 0.973 38 R CB 1.877 32.265 30.300 0.145 0.000 1.341 38 R HN 0.945 nan 8.270 nan 0.000 0.437 39 S N -0.163 115.608 115.700 0.118 0.000 2.672 39 S HA 0.666 5.136 4.470 -0.000 0.000 0.271 39 S C -1.880 172.800 174.600 0.133 0.000 1.171 39 S CA -0.884 57.383 58.200 0.113 0.000 0.817 39 S CB 2.002 65.257 63.200 0.091 0.000 1.150 39 S HN 0.530 nan 8.310 nan 0.000 0.478 40 K N 0.525 121.021 120.400 0.161 0.000 2.543 40 K HA 0.426 4.746 4.320 -0.000 0.000 0.255 40 K C -1.563 175.198 176.600 0.269 0.000 0.934 40 K CA -0.621 55.800 56.287 0.224 0.000 0.810 40 K CB 2.192 34.934 32.500 0.404 0.000 1.315 40 K HN 0.642 nan 8.250 nan 0.000 0.433 41 K N 1.959 122.425 120.400 0.111 0.000 2.270 41 K HA 0.312 4.632 4.320 -0.000 0.000 0.276 41 K C -1.234 175.388 176.600 0.036 0.000 1.023 41 K CA -0.088 56.216 56.287 0.029 0.000 0.955 41 K CB 0.486 32.943 32.500 -0.073 0.000 0.975 41 K HN 0.462 nan 8.250 nan 0.000 0.471 42 Y N 2.210 122.434 120.300 -0.127 0.000 2.504 42 Y HA 0.310 4.860 4.550 -0.000 0.000 0.344 42 Y C -0.859 174.950 175.900 -0.150 0.000 1.023 42 Y CA -1.018 56.978 58.100 -0.173 0.000 1.020 42 Y CB 1.643 40.010 38.460 -0.156 0.000 1.282 42 Y HN 0.326 nan 8.280 nan 0.000 0.454 43 L N 3.323 124.487 121.223 -0.098 0.000 2.313 43 L HA 0.897 5.237 4.340 -0.000 0.000 0.283 43 L C -0.722 176.146 176.870 -0.005 0.000 1.013 43 L CA -0.248 54.556 54.840 -0.059 0.000 0.816 43 L CB 0.783 42.785 42.059 -0.094 0.000 1.236 43 L HN 0.826 nan 8.230 nan 0.000 0.419 44 A N 3.949 126.789 122.820 0.034 0.000 2.387 44 A HA 0.617 4.937 4.320 -0.000 0.000 0.298 44 A C -1.400 176.249 177.584 0.108 0.000 1.165 44 A CA -0.518 51.575 52.037 0.093 0.000 0.814 44 A CB 1.172 20.220 19.000 0.080 0.000 1.357 44 A HN 0.798 nan 8.150 nan 0.000 0.443 45 H N 0.440 119.521 119.070 0.018 0.000 2.463 45 H HA 0.609 5.165 4.556 -0.000 0.000 0.332 45 H C -1.709 173.626 175.328 0.013 0.000 1.127 45 H CA -0.618 55.440 56.048 0.017 0.000 1.238 45 H CB 1.573 31.355 29.762 0.033 0.000 1.478 45 H HN 0.579 nan 8.280 nan 0.000 0.499 46 D N 5.802 126.517 120.400 0.524 0.000 2.328 46 D HA 0.212 4.852 4.640 -0.000 0.000 0.243 46 D C -2.464 174.013 176.300 0.295 0.000 1.324 46 D CA -1.933 52.211 54.000 0.241 0.000 0.966 46 D CB 1.399 42.338 40.800 0.232 0.000 1.324 46 D HN 0.265 nan 8.370 nan 0.000 0.549 47 P HA -0.088 nan 4.420 nan 0.000 0.245 47 P C -0.416 176.970 177.300 0.143 0.000 1.203 47 P CA 1.064 64.265 63.100 0.168 0.000 0.754 47 P CB 0.156 31.808 31.700 -0.081 0.000 0.896 48 E N -3.783 116.498 120.200 0.135 0.000 2.597 48 E HA 0.049 4.399 4.350 -0.000 0.000 0.150 48 E C -0.436 176.217 176.600 0.087 0.000 0.871 48 E CA -0.316 56.137 56.400 0.088 0.000 1.364 48 E CB -1.294 28.436 29.700 0.050 0.000 1.061 48 E HN -0.129 nan 8.360 nan 0.000 0.514 49 E N 1.068 121.344 120.200 0.127 0.000 2.302 49 E HA -0.283 4.067 4.350 -0.000 0.000 0.186 49 E C 0.614 177.277 176.600 0.105 0.000 1.444 49 E CA 1.107 57.582 56.400 0.125 0.000 0.671 49 E CB -0.904 28.846 29.700 0.083 0.000 1.122 49 E HN 0.601 nan 8.360 nan 0.000 0.366 50 K N 0.159 120.643 120.400 0.141 0.000 2.078 50 K HA -0.045 4.275 4.320 -0.000 0.000 0.203 50 K C 0.602 177.179 176.600 -0.038 0.000 1.043 50 K CA 0.716 56.993 56.287 -0.018 0.000 0.960 50 K CB 0.114 32.498 32.500 -0.193 0.000 0.761 50 K HN 0.122 nan 8.250 nan 0.000 0.448 51 Y N 1.135 121.446 120.300 0.019 0.000 2.295 51 Y HA 0.398 4.948 4.550 -0.000 0.000 0.331 51 Y C -0.076 175.835 175.900 0.018 0.000 1.311 51 Y CA -0.493 57.617 58.100 0.017 0.000 1.430 51 Y CB 0.618 39.089 38.460 0.018 0.000 1.339 51 Y HN -0.025 nan 8.280 nan 0.000 0.552 52 K N 0.217 120.731 120.400 0.191 0.000 2.551 52 K HA 0.413 4.733 4.320 -0.000 0.000 0.269 52 K C -1.620 175.035 176.600 0.092 0.000 0.949 52 K CA -1.097 55.256 56.287 0.110 0.000 0.849 52 K CB 2.001 34.543 32.500 0.070 0.000 1.411 52 K HN 0.510 nan 8.250 nan 0.000 0.432 53 L N 1.812 123.073 121.223 0.064 0.000 2.870 53 L HA -0.087 4.253 4.340 -0.000 0.000 0.330 53 L C 1.064 177.966 176.870 0.054 0.000 1.240 53 L CA 2.892 57.763 54.840 0.051 0.000 0.847 53 L CB -0.212 41.875 42.059 0.046 0.000 1.111 53 L HN 0.913 nan 8.230 nan 0.000 0.542 54 G N 2.385 111.213 108.800 0.046 0.000 4.165 54 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.211 54 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.211 54 G C 0.047 174.978 174.900 0.053 0.000 1.469 54 G CA 0.055 45.182 45.100 0.046 0.000 0.964 54 G HN 0.899 nan 8.290 nan 0.000 0.613 55 D N 1.614 122.061 120.400 0.078 0.000 3.264 55 D HA 0.277 4.917 4.640 -0.000 0.000 0.213 55 D C 0.562 176.911 176.300 0.082 0.000 1.112 55 D CA 0.707 54.771 54.000 0.107 0.000 0.777 55 D CB 0.722 41.653 40.800 0.217 0.000 1.156 55 D HN 0.454 nan 8.370 nan 0.000 0.556 56 V N 3.985 123.936 119.914 0.062 0.000 2.385 56 V HA 0.349 4.469 4.120 -0.000 0.000 0.269 56 V C 0.633 176.760 176.094 0.055 0.000 1.043 56 V CA -0.367 61.956 62.300 0.039 0.000 0.906 56 V CB 1.033 32.872 31.823 0.028 0.000 0.995 56 V HN 0.421 nan 8.190 nan 0.000 0.467 57 V N 3.601 123.537 119.914 0.037 0.000 3.156 57 V HA 0.934 5.054 4.120 -0.000 0.000 0.311 57 V C -0.899 175.194 176.094 -0.003 0.000 1.208 57 V CA -0.686 61.648 62.300 0.056 0.000 1.063 57 V CB 2.539 34.413 31.823 0.085 0.000 1.098 57 V HN 0.791 nan 8.190 nan 0.000 0.452 58 E N 1.731 121.929 120.200 -0.003 0.000 2.339 58 E HA 0.724 5.074 4.350 -0.000 0.000 0.262 58 E C -1.284 175.290 176.600 -0.044 0.000 0.934 58 E CA -1.000 55.383 56.400 -0.028 0.000 0.802 58 E CB 2.314 31.999 29.700 -0.024 0.000 1.275 58 E HN 0.986 nan 8.360 nan 0.000 0.427 59 I N 0.190 120.732 120.570 -0.047 0.000 2.865 59 I HA 0.513 4.683 4.170 -0.000 0.000 0.302 59 I C -1.322 174.707 176.117 -0.146 0.000 1.140 59 I CA -1.186 60.089 61.300 -0.042 0.000 1.021 59 I CB 1.913 39.961 38.000 0.080 0.000 1.233 59 I HN 0.696 nan 8.210 nan 0.000 0.427 60 I N 5.515 125.968 120.570 -0.195 0.000 2.441 60 I HA 0.392 4.562 4.170 -0.000 0.000 0.295 60 I C -0.312 175.420 176.117 -0.641 0.000 0.994 60 I CA -0.501 60.599 61.300 -0.333 0.000 1.144 60 I CB 1.404 39.294 38.000 -0.182 0.000 1.314 60 I HN 0.754 nan 8.210 nan 0.000 0.445 61 E N 5.837 125.479 120.200 -0.929 0.000 2.366 61 E HA 0.170 4.520 4.350 -0.000 0.000 0.266 61 E C -0.938 175.461 176.600 -0.335 0.000 1.015 61 E CA 0.079 55.824 56.400 -1.092 0.000 0.906 61 E CB 0.809 30.148 29.700 -0.601 0.000 0.979 61 E HN 0.760 nan 8.360 nan 0.000 0.443 62 S N 4.885 120.547 115.700 -0.063 0.000 4.341 62 S HA 0.415 4.885 4.470 -0.000 0.000 0.223 62 S C -0.134 174.502 174.600 0.059 0.000 1.085 62 S CA -0.811 57.394 58.200 0.009 0.000 1.732 62 S CB 0.396 63.622 63.200 0.043 0.000 0.999 62 S HN 0.607 nan 8.310 nan 0.000 0.742 63 R N 2.040 122.582 120.500 0.070 0.000 2.460 63 R HA 0.459 4.799 4.340 -0.000 0.000 0.303 63 R C -3.127 173.221 176.300 0.079 0.000 0.968 63 R CA -2.021 54.117 56.100 0.064 0.000 0.889 63 R CB 0.646 30.974 30.300 0.047 0.000 1.123 63 R HN 0.221 nan 8.270 nan 0.000 0.455 64 P HA -0.032 nan 4.420 nan 0.000 0.260 64 P C -0.851 176.479 177.300 0.050 0.000 1.172 64 P CA 0.535 63.667 63.100 0.053 0.000 0.760 64 P CB 0.246 31.967 31.700 0.035 0.000 0.773 65 I N 1.789 122.386 120.570 0.045 0.000 2.649 65 I HA 0.380 4.550 4.170 -0.000 0.000 0.289 65 I C -0.168 175.950 176.117 0.002 0.000 1.222 65 I CA -0.129 61.192 61.300 0.034 0.000 1.046 65 I CB 1.573 39.616 38.000 0.072 0.000 1.272 65 I HN 0.584 nan 8.210 nan 0.000 0.425 66 S N 5.344 121.034 115.700 -0.016 0.000 3.381 66 S HA -0.228 4.242 4.470 -0.000 0.000 0.636 66 S C -0.812 173.772 174.600 -0.026 0.000 2.614 66 S CA 1.230 59.411 58.200 -0.032 0.000 2.810 66 S CB -0.196 62.973 63.200 -0.052 0.000 0.331 66 S HN 0.993 nan 8.310 nan 0.000 1.788 67 K N 1.091 121.470 120.400 -0.035 0.000 2.413 67 K HA 0.784 5.104 4.320 -0.000 0.000 0.257 67 K C 0.450 177.017 176.600 -0.056 0.000 0.946 67 K CA -0.459 55.806 56.287 -0.038 0.000 0.823 67 K CB 1.448 33.928 32.500 -0.034 0.000 1.109 67 K HN 0.839 nan 8.250 nan 0.000 0.427 68 R N 0.868 121.325 120.500 -0.070 0.000 2.777 68 R HA -0.107 4.233 4.340 -0.000 0.000 0.454 68 R C -0.785 175.437 176.300 -0.129 0.000 0.458 68 R CA 0.814 56.847 56.100 -0.111 0.000 1.408 68 R CB -0.619 29.618 30.300 -0.106 0.000 2.024 68 R HN 0.753 nan 8.270 nan 0.000 0.319 69 K N 1.486 121.839 120.400 -0.078 0.000 2.419 69 K HA 0.249 4.569 4.320 -0.000 0.000 0.244 69 K C 0.301 176.907 176.600 0.010 0.000 1.045 69 K CA -0.460 55.798 56.287 -0.048 0.000 1.004 69 K CB 0.520 33.004 32.500 -0.026 0.000 1.376 69 K HN -0.008 nan 8.250 nan 0.000 0.460 70 R N 2.599 123.107 120.500 0.013 0.000 2.509 70 R HA 0.206 4.546 4.340 -0.000 0.000 0.300 70 R C -0.570 176.040 176.300 0.516 0.000 0.985 70 R CA -0.099 56.104 56.100 0.171 0.000 1.092 70 R CB 0.080 30.461 30.300 0.134 0.000 1.237 70 R HN 0.259 nan 8.270 nan 0.000 0.546 71 F N 1.331 121.314 119.950 0.055 0.000 2.563 71 F HA 0.518 5.045 4.527 -0.000 0.000 0.316 71 F C 0.457 176.285 175.800 0.046 0.000 1.076 71 F CA -1.832 56.199 58.000 0.053 0.000 0.921 71 F CB 1.423 40.468 39.000 0.075 0.000 1.209 71 F HN -0.165 nan 8.300 nan 0.000 0.462 72 R N 0.739 121.350 120.500 0.185 0.000 2.740 72 R HA 0.795 5.135 4.340 -0.000 0.000 0.282 72 R C -1.575 174.739 176.300 0.024 0.000 0.969 72 R CA -1.042 55.115 56.100 0.095 0.000 0.918 72 R CB 1.500 31.822 30.300 0.037 0.000 1.175 72 R HN 0.286 nan 8.270 nan 0.000 0.464 73 V N 3.475 123.372 119.914 -0.028 0.000 2.529 73 V HA -0.059 4.061 4.120 -0.000 0.000 0.292 73 V C 1.258 177.338 176.094 -0.023 0.000 1.028 73 V CA -0.170 62.058 62.300 -0.121 0.000 1.074 73 V CB 0.846 32.436 31.823 -0.389 0.000 0.958 73 V HN 0.715 nan 8.190 nan 0.000 0.481 74 L N 4.540 125.760 121.223 -0.004 0.000 2.316 74 L HA 0.371 4.711 4.340 -0.000 0.000 0.207 74 L C 0.862 177.787 176.870 0.093 0.000 1.070 74 L CA 1.301 56.157 54.840 0.027 0.000 0.820 74 L CB 0.072 42.124 42.059 -0.011 0.000 0.992 74 L HN 0.907 nan 8.230 nan 0.000 0.466 75 R N -0.870 119.711 120.500 0.136 0.000 2.728 75 R HA 0.231 4.571 4.340 -0.000 0.000 0.274 75 R C -2.012 174.437 176.300 0.249 0.000 1.032 75 R CA -0.684 55.524 56.100 0.179 0.000 0.866 75 R CB 0.858 31.204 30.300 0.077 0.000 1.263 75 R HN 0.055 nan 8.270 nan 0.000 0.475 76 L N 3.745 125.091 121.223 0.205 0.000 2.305 76 L HA 0.313 4.653 4.340 -0.000 0.000 0.281 76 L C 0.075 176.999 176.870 0.089 0.000 1.085 76 L CA -0.257 54.688 54.840 0.176 0.000 0.813 76 L CB 1.554 43.632 42.059 0.031 0.000 1.157 76 L HN 0.648 nan 8.230 nan 0.000 0.436 77 V N 2.456 122.421 119.914 0.084 0.000 3.050 77 V HA 0.188 4.308 4.120 -0.000 0.000 0.223 77 V C 0.124 176.241 176.094 0.039 0.000 1.162 77 V CA -0.055 62.273 62.300 0.047 0.000 1.247 77 V CB -0.095 31.751 31.823 0.038 0.000 1.125 77 V HN 0.752 nan 8.190 nan 0.000 0.508 78 E N 0.732 120.959 120.200 0.044 0.000 2.191 78 E HA 0.405 4.755 4.350 -0.000 0.000 0.278 78 E C -0.504 176.122 176.600 0.044 0.000 0.972 78 E CA -0.015 56.407 56.400 0.036 0.000 0.804 78 E CB 1.690 31.409 29.700 0.032 0.000 1.110 78 E HN 0.279 nan 8.360 nan 0.000 0.394 79 S N 3.427 119.145 115.700 0.031 0.000 2.475 79 S HA 0.603 5.073 4.470 -0.000 0.000 0.249 79 S C 0.361 174.977 174.600 0.027 0.000 1.298 79 S CA 0.328 58.546 58.200 0.030 0.000 1.125 79 S CB -0.460 62.748 63.200 0.013 0.000 1.054 79 S HN 0.856 nan 8.310 nan 0.000 0.484 80 G N 3.656 112.476 108.800 0.034 0.000 3.465 80 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.196 80 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.196 80 G C 0.089 175.007 174.900 0.031 0.000 1.170 80 G CA -0.534 44.584 45.100 0.030 0.000 0.887 80 G HN 0.647 nan 8.290 nan 0.000 0.444 81 R N 1.642 122.159 120.500 0.029 0.000 4.359 81 R HA -0.045 4.295 4.340 -0.000 0.000 0.127 81 R C 1.739 178.058 176.300 0.032 0.000 0.255 81 R CA 0.514 56.630 56.100 0.028 0.000 0.809 81 R CB -0.601 29.716 30.300 0.028 0.000 1.165 81 R HN 0.378 nan 8.270 nan 0.000 0.350 82 M N 1.382 121.001 119.600 0.031 0.000 2.191 82 M HA -0.100 4.380 4.480 -0.000 0.000 0.262 82 M C 1.489 177.812 176.300 0.039 0.000 1.083 82 M CA 1.646 56.967 55.300 0.035 0.000 1.154 82 M CB -0.954 31.665 32.600 0.031 0.000 1.344 82 M HN 0.607 nan 8.290 nan 0.000 0.431 83 D N 1.495 121.916 120.400 0.035 0.000 2.248 83 D HA -0.258 4.382 4.640 -0.000 0.000 0.191 83 D C 1.782 178.111 176.300 0.048 0.000 1.013 83 D CA 2.028 56.051 54.000 0.037 0.000 0.883 83 D CB -1.211 39.607 40.800 0.031 0.000 0.915 83 D HN 0.476 nan 8.370 nan 0.000 0.448 84 L N 0.055 121.307 121.223 0.048 0.000 1.970 84 L HA -0.163 4.177 4.340 -0.000 0.000 0.212 84 L C 2.930 179.848 176.870 0.081 0.000 1.071 84 L CA 1.116 55.990 54.840 0.058 0.000 0.751 84 L CB -1.338 40.747 42.059 0.043 0.000 0.889 84 L HN -0.124 nan 8.230 nan 0.000 0.432 85 V N 0.138 120.095 119.914 0.071 0.000 2.311 85 V HA -0.329 3.791 4.120 -0.000 0.000 0.256 85 V C 2.915 179.072 176.094 0.106 0.000 1.077 85 V CA 2.190 64.544 62.300 0.090 0.000 1.067 85 V CB -0.666 31.197 31.823 0.065 0.000 0.659 85 V HN 0.500 nan 8.190 nan 0.000 0.451 86 E N 0.064 120.309 120.200 0.076 0.000 2.013 86 E HA -0.236 4.114 4.350 -0.000 0.000 0.202 86 E C 2.197 178.843 176.600 0.077 0.000 1.018 86 E CA 1.467 57.905 56.400 0.064 0.000 0.834 86 E CB -0.534 29.194 29.700 0.047 0.000 0.770 86 E HN 0.448 nan 8.360 nan 0.000 0.459 87 K N 0.012 120.465 120.400 0.087 0.000 2.077 87 K HA -0.206 4.114 4.320 -0.000 0.000 0.213 87 K C 2.178 178.862 176.600 0.140 0.000 1.051 87 K CA 1.395 57.743 56.287 0.101 0.000 0.929 87 K CB -0.905 31.658 32.500 0.106 0.000 0.715 87 K HN 0.186 nan 8.250 nan 0.000 0.451 88 Y N 0.870 121.184 120.300 0.023 0.000 2.145 88 Y HA -0.161 4.389 4.550 -0.000 0.000 0.286 88 Y C 1.711 177.614 175.900 0.004 0.000 1.145 88 Y CA 1.405 59.513 58.100 0.013 0.000 1.148 88 Y CB -0.390 38.072 38.460 0.003 0.000 0.981 88 Y HN -0.045 nan 8.280 nan 0.000 0.507 89 L N -0.503 120.736 121.223 0.026 0.000 1.944 89 L HA -0.303 4.037 4.340 -0.000 0.000 0.218 89 L C 2.411 179.231 176.870 -0.082 0.000 1.075 89 L CA 2.147 56.956 54.840 -0.052 0.000 0.767 89 L CB -0.954 41.114 42.059 0.016 0.000 0.890 89 L HN 0.141 nan 8.230 nan 0.000 0.434 90 I N -0.802 119.753 120.570 -0.025 0.000 2.226 90 I HA -0.261 3.909 4.170 -0.000 0.000 0.245 90 I C 2.871 178.982 176.117 -0.010 0.000 1.100 90 I CA 1.162 62.455 61.300 -0.012 0.000 1.374 90 I CB -0.421 37.585 38.000 0.010 0.000 1.057 90 I HN 0.256 nan 8.210 nan 0.000 0.413 91 R N 1.355 121.850 120.500 -0.008 0.000 2.091 91 R HA -0.217 4.123 4.340 -0.000 0.000 0.238 91 R C 2.473 178.804 176.300 0.051 0.000 1.136 91 R CA 1.575 57.697 56.100 0.037 0.000 0.959 91 R CB -0.272 30.064 30.300 0.060 0.000 0.856 91 R HN 0.244 nan 8.270 nan 0.000 0.437 92 R N 0.382 120.777 120.500 -0.174 0.000 2.103 92 R HA -0.234 4.106 4.340 -0.000 0.000 0.234 92 R C 2.403 178.648 176.300 -0.090 0.000 1.132 92 R CA 2.441 58.340 56.100 -0.335 0.000 0.925 92 R CB -0.337 29.647 30.300 -0.527 0.000 0.842 92 R HN 0.286 nan 8.270 nan 0.000 0.430 93 Q N 0.458 120.218 119.800 -0.067 0.000 2.062 93 Q HA -0.194 4.146 4.340 -0.000 0.000 0.209 93 Q C 1.819 177.858 176.000 0.066 0.000 0.996 93 Q CA 2.197 57.997 55.803 -0.005 0.000 0.859 93 Q CB -0.300 28.432 28.738 -0.011 0.000 0.920 93 Q HN 0.398 nan 8.270 nan 0.000 0.415 94 N N -0.760 117.982 118.700 0.071 0.000 2.251 94 N HA -0.244 4.496 4.740 -0.000 0.000 0.196 94 N C 1.287 176.850 175.510 0.089 0.000 0.993 94 N CA 1.333 54.425 53.050 0.069 0.000 0.896 94 N CB -0.323 38.202 38.487 0.062 0.000 0.994 94 N HN 0.329 nan 8.380 nan 0.000 0.452 95 Y N 1.494 121.764 120.300 -0.050 0.000 2.079 95 Y HA -0.189 4.361 4.550 -0.000 0.000 0.267 95 Y C 2.644 178.526 175.900 -0.031 0.000 1.104 95 Y CA 1.417 59.492 58.100 -0.042 0.000 1.086 95 Y CB -0.928 37.499 38.460 -0.056 0.000 0.989 95 Y HN -0.012 nan 8.280 nan 0.000 0.477 96 Q N 0.656 120.562 119.800 0.176 0.000 2.274 96 Q HA -0.232 4.108 4.340 -0.000 0.000 0.217 96 Q C 1.165 177.189 176.000 0.040 0.000 1.008 96 Q CA 1.951 57.803 55.803 0.083 0.000 0.925 96 Q CB -1.016 27.751 28.738 0.049 0.000 0.957 96 Q HN 0.511 nan 8.270 nan 0.000 0.416 97 S N 0.026 115.743 115.700 0.028 0.000 4.053 97 S HA 0.189 4.660 4.470 -0.000 0.000 0.184 97 S C 0.473 175.063 174.600 -0.016 0.000 1.324 97 S CA -0.113 58.089 58.200 0.004 0.000 0.956 97 S CB 0.066 63.267 63.200 0.001 0.000 1.503 97 S HN 0.259 nan 8.310 nan 0.000 0.440 98 L N 0.645 121.860 121.223 -0.014 0.000 3.859 98 L HA 0.263 4.603 4.340 -0.000 0.000 0.385 98 L C 1.368 178.228 176.870 -0.015 0.000 1.296 98 L CA 0.276 55.098 54.840 -0.031 0.000 1.178 98 L CB -0.777 41.237 42.059 -0.074 0.000 1.409 98 L HN 0.589 nan 8.230 nan 0.000 0.600 99 S N 0.944 116.642 115.700 -0.003 0.000 2.310 99 S HA 0.115 4.585 4.470 -0.000 0.000 0.205 99 S C 1.015 175.613 174.600 -0.002 0.000 1.020 99 S CA 0.995 59.196 58.200 0.002 0.000 0.939 99 S CB 0.351 63.556 63.200 0.008 0.000 0.919 99 S HN 0.375 nan 8.310 nan 0.000 0.501 100 K N 0.316 120.715 120.400 -0.002 0.000 3.012 100 K HA 0.349 4.669 4.320 -0.000 0.000 0.207 100 K C 0.159 176.756 176.600 -0.004 0.000 1.130 100 K CA -0.448 55.837 56.287 -0.003 0.000 1.021 100 K CB 0.901 33.400 32.500 -0.001 0.000 0.736 100 K HN 0.175 nan 8.250 nan 0.000 0.448 101 R N -1.464 119.032 120.500 -0.007 0.000 3.953 101 R HA 0.436 4.776 4.340 -0.000 0.000 0.120 101 R C 1.173 177.466 176.300 -0.011 0.000 1.633 101 R CA 0.592 56.688 56.100 -0.007 0.000 1.197 101 R CB -0.462 29.835 30.300 -0.006 0.000 1.240 101 R HN 0.163 nan 8.270 nan 0.000 0.431 102 G N -0.791 108.000 108.800 -0.014 0.000 4.120 102 G HA2 0.364 4.324 3.960 -0.000 0.000 0.195 102 G HA3 0.364 4.324 3.960 -0.000 0.000 0.195 102 G C -0.364 174.520 174.900 -0.028 0.000 1.420 102 G CA 0.459 45.548 45.100 -0.019 0.000 0.981 102 G HN 0.724 nan 8.290 nan 0.000 0.496 103 G N 0.737 109.522 108.800 -0.025 0.000 1.837 103 G HA2 0.430 4.390 3.960 -0.000 0.000 0.207 103 G HA3 0.430 4.390 3.960 -0.000 0.000 0.207 103 G C -0.426 174.460 174.900 -0.023 0.000 1.659 103 G CA -0.006 45.074 45.100 -0.034 0.000 0.956 103 G HN 0.427 nan 8.290 nan 0.000 0.655 104 K N 0.363 120.753 120.400 -0.016 0.000 2.362 104 K HA -0.042 4.278 4.320 -0.000 0.000 0.241 104 K C 1.336 177.933 176.600 -0.005 0.000 1.168 104 K CA 1.222 57.505 56.287 -0.005 0.000 1.153 104 K CB -0.021 32.479 32.500 0.001 0.000 0.650 104 K HN 1.945 nan 8.250 nan 0.000 0.383 105 A N 0.000 122.820 122.820 -0.001 0.000 2.254 105 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 105 A CA 0.000 52.037 52.037 -0.001 0.000 0.836 105 A CB 0.000 19.001 19.000 0.002 0.000 0.831 105 A HN 0.000 nan 8.150 nan 0.000 0.486