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 3f0b_1_X DATA FIRST_RESID 1 DATA SEQUENCE TLSILVAHDL QRVIGFENQL PWHLPNDLKH VKKLSTGHTL VMGRKTFESI DATA SEQUENCE GKPLPNRRNV VLTSDTSFNV EGVDVIHSIE DIYQLPGHVF IFGGQTLFEE DATA SEQUENCE MIDKVDDMYI TVIEGKFRGD TFFPPYTFED WEVASSVEGK LDEKNTIPHT DATA SEQUENCE FLHLIRK 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 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.646 174.700 -0.090 0.000 1.109 1 T CA 0.000 61.935 62.100 -0.275 0.000 1.349 1 T CB 0.000 68.463 68.868 -0.675 0.000 0.612 2 L N 2.198 123.428 121.223 0.011 0.000 2.319 2 L HA 0.824 5.164 4.340 -0.001 0.000 0.281 2 L C -0.782 176.165 176.870 0.127 0.000 1.005 2 L CA 0.176 55.067 54.840 0.085 0.000 0.828 2 L CB 1.330 43.470 42.059 0.136 0.000 1.227 2 L HN 0.768 nan 8.230 nan 0.000 0.415 3 S N 4.965 120.730 115.700 0.107 0.000 2.542 3 S HA 0.651 5.120 4.470 -0.001 0.000 0.293 3 S C -0.383 174.398 174.600 0.301 0.000 1.089 3 S CA -0.572 57.759 58.200 0.217 0.000 0.961 3 S CB 1.691 65.059 63.200 0.279 0.000 1.062 3 S HN 0.524 nan 8.310 nan 0.000 0.483 4 I N 2.247 123.022 120.570 0.341 0.000 2.440 4 I HA 0.360 4.529 4.170 -0.001 0.000 0.294 4 I C -1.000 175.384 176.117 0.445 0.000 0.995 4 I CA -0.571 60.968 61.300 0.400 0.000 1.306 4 I CB 1.152 39.312 38.000 0.267 0.000 1.407 4 I HN 0.319 nan 8.210 nan 0.000 0.501 5 L N 8.348 129.874 121.223 0.506 0.000 2.372 5 L HA 0.695 5.034 4.340 -0.001 0.000 0.274 5 L C -1.146 175.893 176.870 0.282 0.000 0.988 5 L CA -0.403 54.686 54.840 0.416 0.000 0.833 5 L CB 1.513 43.853 42.059 0.469 0.000 1.236 5 L HN 0.373 nan 8.230 nan 0.000 0.410 6 V N 4.172 124.113 119.914 0.046 0.000 3.048 6 V HA 0.930 5.049 4.120 -0.001 0.000 0.303 6 V C -1.218 174.808 176.094 -0.115 0.000 1.214 6 V CA 0.010 62.239 62.300 -0.118 0.000 0.984 6 V CB 2.265 33.677 31.823 -0.685 0.000 1.054 6 V HN 1.030 nan 8.190 nan 0.000 0.430 7 A N 4.091 126.901 122.820 -0.017 0.000 2.318 7 A HA 0.946 5.265 4.320 -0.001 0.000 0.317 7 A C -0.946 176.689 177.584 0.086 0.000 1.159 7 A CA -0.168 51.854 52.037 -0.025 0.000 0.799 7 A CB 0.674 19.760 19.000 0.143 0.000 1.194 7 A HN 1.751 nan 8.150 nan 0.000 0.479 8 H N 0.238 119.226 119.070 -0.136 0.000 2.895 8 H HA 0.720 5.275 4.556 -0.001 0.000 0.373 8 H C -0.687 174.516 175.328 -0.207 0.000 1.174 8 H CA -0.666 55.352 56.048 -0.051 0.000 1.144 8 H CB 1.112 30.853 29.762 -0.034 0.000 1.793 8 H HN 0.517 nan 8.280 nan 0.000 0.551 9 D N 1.537 122.009 120.400 0.120 0.000 2.478 9 D HA 0.035 4.675 4.640 -0.001 0.000 0.274 9 D C 1.104 177.534 176.300 0.217 0.000 1.234 9 D CA -0.763 53.252 54.000 0.024 0.000 1.069 9 D CB 0.529 41.421 40.800 0.153 0.000 1.113 9 D HN 0.602 nan 8.370 nan 0.000 0.571 10 L N -1.301 120.011 121.223 0.147 0.000 2.265 10 L HA -0.135 4.204 4.340 -0.001 0.000 0.215 10 L C 1.728 178.693 176.870 0.159 0.000 1.117 10 L CA 1.213 56.136 54.840 0.138 0.000 0.782 10 L CB -0.551 41.556 42.059 0.080 0.000 0.914 10 L HN 0.378 nan 8.230 nan 0.000 0.441 11 Q N -0.700 119.215 119.800 0.192 0.000 2.198 11 Q HA 0.220 4.559 4.340 -0.001 0.000 0.209 11 Q C 0.151 176.327 176.000 0.293 0.000 0.848 11 Q CA -0.257 55.680 55.803 0.223 0.000 0.974 11 Q CB 0.673 29.574 28.738 0.273 0.000 1.115 11 Q HN 0.174 nan 8.270 nan 0.000 0.494 12 R N -0.630 119.986 120.500 0.193 0.000 3.951 12 R HA -0.137 4.202 4.340 -0.001 0.000 0.352 12 R C -0.636 175.739 176.300 0.126 0.000 1.178 12 R CA 0.285 56.430 56.100 0.075 0.000 0.949 12 R CB -2.212 28.116 30.300 0.048 0.000 1.452 12 R HN 0.091 nan 8.270 nan 0.000 0.540 13 V N 2.090 121.969 119.914 -0.059 0.000 2.599 13 V HA -0.036 4.083 4.120 -0.001 0.000 0.300 13 V C 1.830 177.961 176.094 0.061 0.000 1.034 13 V CA 1.364 63.434 62.300 -0.384 0.000 1.115 13 V CB 0.786 32.469 31.823 -0.233 0.000 0.934 13 V HN 0.370 nan 8.190 nan 0.000 0.485 14 I N 1.549 122.105 120.570 -0.023 0.000 4.288 14 I HA 0.668 4.838 4.170 -0.001 0.000 0.331 14 I C 0.712 176.718 176.117 -0.187 0.000 1.322 14 I CA 0.253 61.604 61.300 0.085 0.000 1.149 14 I CB 0.801 38.930 38.000 0.214 0.000 1.112 14 I HN 0.622 nan 8.210 nan 0.000 0.403 15 G N 0.971 109.646 108.800 -0.208 0.000 2.673 15 G HA2 0.555 4.514 3.960 -0.001 0.000 0.292 15 G HA3 0.555 4.514 3.960 -0.001 0.000 0.292 15 G C -2.211 172.659 174.900 -0.050 0.000 1.450 15 G CA -0.471 44.504 45.100 -0.209 0.000 0.837 15 G HN 0.091 nan 8.290 nan 0.000 0.505 16 F N 0.624 120.438 119.950 -0.227 0.000 2.588 16 F HA 0.487 5.013 4.527 -0.001 0.000 0.318 16 F C 0.358 176.091 175.800 -0.111 0.000 1.155 16 F CA -0.464 57.456 58.000 -0.134 0.000 0.967 16 F CB 1.762 40.697 39.000 -0.108 0.000 1.236 16 F HN 0.747 nan 8.300 nan 0.000 0.455 17 E N 4.809 124.623 120.200 -0.644 0.000 2.210 17 E HA -0.326 4.024 4.350 -0.001 0.000 0.201 17 E C -0.135 176.304 176.600 -0.268 0.000 1.339 17 E CA 0.823 56.903 56.400 -0.533 0.000 0.699 17 E CB -1.024 28.251 29.700 -0.709 0.000 1.126 17 E HN 0.784 nan 8.360 nan 0.000 0.355 18 N N -0.653 117.931 118.700 -0.194 0.000 2.800 18 N HA -0.193 4.546 4.740 -0.001 0.000 0.250 18 N C -0.510 174.913 175.510 -0.145 0.000 1.078 18 N CA 1.740 54.706 53.050 -0.140 0.000 0.804 18 N CB -0.608 37.809 38.487 -0.117 0.000 1.135 18 N HN 0.581 nan 8.380 nan 0.000 0.565 19 Q N -0.490 119.210 119.800 -0.166 0.000 2.451 19 Q HA 0.544 4.883 4.340 -0.001 0.000 0.281 19 Q C -0.232 175.590 176.000 -0.296 0.000 1.099 19 Q CA -0.893 54.794 55.803 -0.193 0.000 0.806 19 Q CB 1.876 30.523 28.738 -0.152 0.000 1.419 19 Q HN 0.147 nan 8.270 nan 0.000 0.427 20 L N 2.031 123.002 121.223 -0.421 0.000 2.380 20 L HA 0.201 4.540 4.340 -0.001 0.000 0.273 20 L C -1.644 174.712 176.870 -0.857 0.000 1.138 20 L CA -1.336 53.037 54.840 -0.778 0.000 0.832 20 L CB 0.194 41.756 42.059 -0.828 0.000 1.124 20 L HN 0.438 nan 8.230 nan 0.000 0.454 21 P HA -0.034 nan 4.420 nan 0.000 0.233 21 P C -0.954 176.006 177.300 -0.567 0.000 1.167 21 P CA 0.516 63.233 63.100 -0.639 0.000 0.770 21 P CB 0.083 31.491 31.700 -0.486 0.000 0.837 22 W N -1.356 119.596 121.300 -0.579 0.000 2.820 22 W HA 0.567 5.226 4.660 -0.001 0.000 0.350 22 W C -0.578 175.645 176.519 -0.494 0.000 1.116 22 W CA -0.859 56.181 57.345 -0.509 0.000 1.146 22 W CB 0.195 29.296 29.460 -0.599 0.000 1.433 22 W HN -0.203 nan 8.180 nan 0.000 0.561 23 H N 2.785 121.968 119.070 0.189 0.000 2.725 23 H HA 0.449 5.004 4.556 -0.001 0.000 0.283 23 H C -1.303 174.089 175.328 0.107 0.000 1.110 23 H CA -0.722 55.389 56.048 0.105 0.000 1.289 23 H CB 1.488 31.290 29.762 0.067 0.000 1.400 23 H HN 0.319 nan 8.280 nan 0.000 0.493 24 L N 6.318 127.657 121.223 0.192 0.000 2.462 24 L HA 0.316 4.656 4.340 -0.001 0.000 0.255 24 L C -1.980 174.919 176.870 0.048 0.000 1.076 24 L CA -1.791 53.078 54.840 0.048 0.000 0.920 24 L CB 1.808 43.803 42.059 -0.107 0.000 1.214 24 L HN 0.184 nan 8.230 nan 0.000 0.472 25 P HA -0.094 nan 4.420 nan 0.000 0.216 25 P C 0.916 178.263 177.300 0.077 0.000 1.150 25 P CA 1.131 64.271 63.100 0.067 0.000 0.843 25 P CB 0.309 32.044 31.700 0.058 0.000 0.787 26 N N -0.461 118.287 118.700 0.081 0.000 2.149 26 N HA -0.183 4.556 4.740 -0.001 0.000 0.188 26 N C 1.508 177.161 175.510 0.239 0.000 1.019 26 N CA 1.568 54.721 53.050 0.171 0.000 0.857 26 N CB -1.024 37.639 38.487 0.293 0.000 0.997 26 N HN 0.264 nan 8.380 nan 0.000 0.426 27 D N 0.061 120.567 120.400 0.177 0.000 2.183 27 D HA 0.010 4.649 4.640 -0.001 0.000 0.203 27 D C 1.911 178.347 176.300 0.226 0.000 0.969 27 D CA 0.483 54.647 54.000 0.272 0.000 0.842 27 D CB 0.053 40.932 40.800 0.131 0.000 0.957 27 D HN 0.163 nan 8.370 nan 0.000 0.484 28 L N 0.005 121.315 121.223 0.145 0.000 2.093 28 L HA -0.069 4.271 4.340 -0.001 0.000 0.208 28 L C 2.494 179.409 176.870 0.076 0.000 1.085 28 L CA 0.911 55.818 54.840 0.112 0.000 0.755 28 L CB -0.395 41.715 42.059 0.085 0.000 0.904 28 L HN -0.009 nan 8.230 nan 0.000 0.435 29 K N -0.637 119.805 120.400 0.071 0.000 2.057 29 K HA -0.239 4.081 4.320 -0.001 0.000 0.207 29 K C 2.129 178.723 176.600 -0.010 0.000 1.049 29 K CA 1.644 57.947 56.287 0.026 0.000 0.931 29 K CB -0.315 32.205 32.500 0.032 0.000 0.714 29 K HN 0.293 nan 8.250 nan 0.000 0.440 30 H N 0.836 119.848 119.070 -0.097 0.000 2.319 30 H HA -0.104 4.451 4.556 -0.001 0.000 0.299 30 H C 1.807 177.031 175.328 -0.172 0.000 1.092 30 H CA 1.791 57.710 56.048 -0.214 0.000 1.302 30 H CB -0.176 29.405 29.762 -0.301 0.000 1.373 30 H HN -0.106 nan 8.280 nan 0.000 0.497 31 V N 0.956 120.821 119.914 -0.082 0.000 2.287 31 V HA -0.282 3.837 4.120 -0.001 0.000 0.248 31 V C 2.576 178.526 176.094 -0.240 0.000 1.053 31 V CA 2.299 64.518 62.300 -0.135 0.000 1.027 31 V CB -0.635 31.263 31.823 0.125 0.000 0.646 31 V HN 0.468 nan 8.190 nan 0.000 0.447 32 K N 0.332 120.644 120.400 -0.147 0.000 1.991 32 K HA -0.286 4.033 4.320 -0.001 0.000 0.212 32 K C 2.341 178.823 176.600 -0.198 0.000 1.049 32 K CA 2.248 58.447 56.287 -0.147 0.000 0.932 32 K CB -0.261 32.190 32.500 -0.081 0.000 0.717 32 K HN 0.342 nan 8.250 nan 0.000 0.441 33 K N 0.130 120.407 120.400 -0.204 0.000 2.032 33 K HA -0.165 4.154 4.320 -0.001 0.000 0.209 33 K C 2.178 178.618 176.600 -0.268 0.000 1.048 33 K CA 1.224 57.391 56.287 -0.200 0.000 0.927 33 K CB -0.107 32.279 32.500 -0.190 0.000 0.712 33 K HN 0.077 nan 8.250 nan 0.000 0.441 34 L N 0.775 121.728 121.223 -0.451 0.000 2.046 34 L HA -0.128 4.211 4.340 -0.001 0.000 0.208 34 L C 2.181 178.684 176.870 -0.612 0.000 1.077 34 L CA 2.127 56.596 54.840 -0.617 0.000 0.747 34 L CB -0.583 40.900 42.059 -0.960 0.000 0.896 34 L HN 0.313 nan 8.230 nan 0.000 0.432 35 S N -3.963 111.376 115.700 -0.601 0.000 2.524 35 S HA 0.104 4.573 4.470 -0.001 0.000 0.215 35 S C 0.892 175.405 174.600 -0.146 0.000 0.986 35 S CA -0.292 57.585 58.200 -0.539 0.000 0.911 35 S CB -0.604 62.150 63.200 -0.743 0.000 0.805 35 S HN 0.298 nan 8.310 nan 0.000 0.501 36 T N 2.877 117.353 114.554 -0.129 0.000 2.867 36 T HA 0.450 4.799 4.350 -0.001 0.000 0.297 36 T C 1.310 175.916 174.700 -0.157 0.000 0.989 36 T CA 1.020 63.052 62.100 -0.114 0.000 1.159 36 T CB 0.289 69.093 68.868 -0.106 0.000 0.928 36 T HN 0.938 nan 8.240 nan 0.000 0.538 37 G N 2.439 111.120 108.800 -0.198 0.000 2.159 37 G HA2 -0.213 3.747 3.960 -0.001 0.000 0.256 37 G HA3 -0.213 3.747 3.960 -0.001 0.000 0.256 37 G C 0.031 174.655 174.900 -0.460 0.000 0.977 37 G CA 0.512 45.417 45.100 -0.325 0.000 0.652 37 G HN 0.841 nan 8.290 nan 0.000 0.531 38 H N -0.937 118.132 119.070 -0.001 0.000 3.779 38 H HA 0.781 5.336 4.556 -0.001 0.000 0.320 38 H C -0.138 175.211 175.328 0.035 0.000 1.666 38 H CA 0.003 56.088 56.048 0.060 0.000 1.439 38 H CB 1.060 30.928 29.762 0.176 0.000 1.281 38 H HN 0.126 nan 8.280 nan 0.000 0.809 39 T N 1.658 116.355 114.554 0.238 0.000 2.848 39 T HA 0.438 4.788 4.350 -0.001 0.000 0.285 39 T C -0.833 173.934 174.700 0.113 0.000 0.995 39 T CA -0.720 61.447 62.100 0.111 0.000 0.970 39 T CB 0.641 69.558 68.868 0.082 0.000 0.976 39 T HN 0.182 nan 8.240 nan 0.000 0.441 40 L N 3.081 124.298 121.223 -0.011 0.000 2.296 40 L HA 0.677 5.016 4.340 -0.001 0.000 0.286 40 L C -0.510 176.362 176.870 0.003 0.000 1.023 40 L CA -1.068 53.733 54.840 -0.065 0.000 0.812 40 L CB 1.547 43.397 42.059 -0.349 0.000 1.223 40 L HN 0.316 nan 8.230 nan 0.000 0.421 41 V N 5.075 125.029 119.914 0.068 0.000 2.417 41 V HA 0.571 4.691 4.120 -0.001 0.000 0.291 41 V C 0.078 176.221 176.094 0.081 0.000 1.024 41 V CA -0.454 61.869 62.300 0.038 0.000 0.861 41 V CB 1.625 33.456 31.823 0.012 0.000 0.985 41 V HN 0.823 nan 8.190 nan 0.000 0.436 42 M N 3.435 123.059 119.600 0.039 0.000 2.531 42 M HA 0.821 5.301 4.480 -0.001 0.000 0.286 42 M C 0.007 176.284 176.300 -0.040 0.000 1.232 42 M CA -0.545 54.780 55.300 0.042 0.000 0.877 42 M CB 2.135 34.843 32.600 0.181 0.000 1.726 42 M HN 0.609 nan 8.290 nan 0.000 0.463 43 G N 1.188 109.946 108.800 -0.071 0.000 2.594 43 G HA2 0.185 4.145 3.960 -0.001 0.000 0.243 43 G HA3 0.185 4.145 3.960 -0.001 0.000 0.243 43 G C 0.482 175.351 174.900 -0.052 0.000 1.229 43 G CA -0.474 44.574 45.100 -0.087 0.000 0.843 43 G HN 0.938 nan 8.290 nan 0.000 0.578 44 R N 0.680 121.121 120.500 -0.098 0.000 2.091 44 R HA -0.099 4.241 4.340 -0.001 0.000 0.238 44 R C 2.234 178.572 176.300 0.064 0.000 1.136 44 R CA 1.748 57.801 56.100 -0.078 0.000 0.959 44 R CB -0.387 29.821 30.300 -0.153 0.000 0.856 44 R HN 0.656 nan 8.270 nan 0.000 0.437 45 K N -0.697 119.715 120.400 0.020 0.000 2.057 45 K HA -0.076 4.243 4.320 -0.001 0.000 0.207 45 K C 2.132 178.742 176.600 0.016 0.000 1.049 45 K CA 1.959 58.258 56.287 0.020 0.000 0.931 45 K CB -0.172 32.322 32.500 -0.010 0.000 0.714 45 K HN 0.203 nan 8.250 nan 0.000 0.440 46 T N 1.223 115.785 114.554 0.012 0.000 2.708 46 T HA -0.169 4.180 4.350 -0.001 0.000 0.266 46 T C 1.485 176.222 174.700 0.061 0.000 1.037 46 T CA 1.329 63.432 62.100 0.006 0.000 1.146 46 T CB -0.360 68.499 68.868 -0.014 0.000 0.865 46 T HN 0.222 nan 8.240 nan 0.000 0.435 47 F N 2.172 122.132 119.950 0.016 0.000 2.095 47 F HA -0.124 4.402 4.527 -0.001 0.000 0.298 47 F C 2.376 178.219 175.800 0.071 0.000 1.104 47 F CA 1.284 59.322 58.000 0.064 0.000 1.232 47 F CB -0.061 38.993 39.000 0.091 0.000 0.987 47 F HN 0.013 nan 8.300 nan 0.000 0.475 48 E N 0.174 120.391 120.200 0.028 0.000 2.268 48 E HA -0.154 4.195 4.350 -0.001 0.000 0.195 48 E C 2.395 178.913 176.600 -0.137 0.000 0.995 48 E CA 1.139 57.507 56.400 -0.054 0.000 0.836 48 E CB -0.595 29.166 29.700 0.102 0.000 0.763 48 E HN 0.554 nan 8.360 nan 0.000 0.491 49 S N 0.124 115.752 115.700 -0.119 0.000 2.447 49 S HA -0.060 4.410 4.470 -0.001 0.000 0.233 49 S C 1.805 176.314 174.600 -0.153 0.000 1.006 49 S CA 0.495 58.624 58.200 -0.119 0.000 0.957 49 S CB 0.017 63.155 63.200 -0.103 0.000 0.773 49 S HN 0.050 nan 8.310 nan 0.000 0.507 50 I N 1.087 121.521 120.570 -0.227 0.000 2.729 50 I HA 0.306 4.475 4.170 -0.001 0.000 0.256 50 I C 2.390 178.318 176.117 -0.314 0.000 1.115 50 I CA 1.252 62.414 61.300 -0.230 0.000 1.446 50 I CB -1.718 36.175 38.000 -0.179 0.000 1.176 50 I HN 0.519 nan 8.210 nan 0.000 0.446 51 G N 1.464 109.911 108.800 -0.588 0.000 2.199 51 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.254 51 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.254 51 G C 0.479 175.139 174.900 -0.401 0.000 0.982 51 G CA 0.183 44.981 45.100 -0.502 0.000 0.632 51 G HN 0.396 nan 8.290 nan 0.000 0.529 52 K N 0.739 120.916 120.400 -0.373 0.000 2.498 52 K HA 0.507 4.826 4.320 -0.001 0.000 0.254 52 K C -2.664 174.004 176.600 0.113 0.000 0.933 52 K CA -1.905 54.358 56.287 -0.039 0.000 0.806 52 K CB 3.116 35.601 32.500 -0.024 0.000 1.301 52 K HN 0.007 nan 8.250 nan 0.000 0.432 53 P HA 0.093 nan 4.420 nan 0.000 0.272 53 P C -0.618 176.757 177.300 0.126 0.000 1.230 53 P CA -0.336 62.944 63.100 0.301 0.000 0.788 53 P CB 0.708 32.531 31.700 0.206 0.000 0.949 54 L N 3.706 124.979 121.223 0.083 0.000 2.313 54 L HA 0.256 4.595 4.340 -0.001 0.000 0.282 54 L C -1.726 175.139 176.870 -0.008 0.000 1.092 54 L CA -1.982 52.869 54.840 0.017 0.000 0.831 54 L CB 0.848 42.889 42.059 -0.030 0.000 1.159 54 L HN 0.258 nan 8.230 nan 0.000 0.442 55 P HA 0.011 nan 4.420 nan 0.000 0.269 55 P C -0.548 176.728 177.300 -0.040 0.000 1.215 55 P CA 0.071 63.160 63.100 -0.019 0.000 0.780 55 P CB 0.353 32.044 31.700 -0.016 0.000 0.898 56 N N -1.317 117.358 118.700 -0.041 0.000 2.869 56 N HA -0.180 4.560 4.740 -0.001 0.000 0.249 56 N C 0.000 175.467 175.510 -0.073 0.000 1.104 56 N CA 0.598 53.615 53.050 -0.055 0.000 0.760 56 N CB -0.968 37.484 38.487 -0.057 0.000 1.108 56 N HN 0.679 nan 8.380 nan 0.000 0.555 57 R N -1.043 119.417 120.500 -0.066 0.000 2.712 57 R HA 0.385 4.724 4.340 -0.001 0.000 0.272 57 R C -1.522 174.749 176.300 -0.048 0.000 1.032 57 R CA -0.990 55.069 56.100 -0.068 0.000 0.874 57 R CB 1.127 31.371 30.300 -0.092 0.000 1.256 57 R HN 0.088 nan 8.270 nan 0.000 0.468 58 R N 1.596 122.077 120.500 -0.032 0.000 2.316 58 R HA 0.186 4.525 4.340 -0.001 0.000 0.314 58 R C -0.811 175.469 176.300 -0.034 0.000 1.069 58 R CA -0.052 56.033 56.100 -0.025 0.000 0.959 58 R CB 0.483 30.777 30.300 -0.010 0.000 0.987 58 R HN 0.554 nan 8.270 nan 0.000 0.446 59 N N 4.026 122.706 118.700 -0.032 0.000 2.457 59 N HA 0.155 4.894 4.740 -0.001 0.000 0.250 59 N C -1.180 174.293 175.510 -0.061 0.000 0.982 59 N CA -0.354 52.677 53.050 -0.032 0.000 0.941 59 N CB 2.108 40.602 38.487 0.012 0.000 1.120 59 N HN 0.200 nan 8.380 nan 0.000 0.505 60 V N 2.942 122.819 119.914 -0.062 0.000 2.417 60 V HA 0.347 4.466 4.120 -0.001 0.000 0.291 60 V C 0.177 176.195 176.094 -0.127 0.000 1.024 60 V CA -0.716 61.528 62.300 -0.094 0.000 0.861 60 V CB 1.916 33.696 31.823 -0.073 0.000 0.985 60 V HN 0.269 nan 8.190 nan 0.000 0.436 61 V N 5.951 125.737 119.914 -0.213 0.000 2.417 61 V HA 0.437 4.556 4.120 -0.001 0.000 0.291 61 V C -0.349 175.546 176.094 -0.332 0.000 1.024 61 V CA -0.660 61.462 62.300 -0.296 0.000 0.861 61 V CB 1.775 33.294 31.823 -0.506 0.000 0.985 61 V HN 0.681 nan 8.190 nan 0.000 0.436 62 L N 5.184 126.249 121.223 -0.263 0.000 2.265 62 L HA 0.796 5.135 4.340 -0.001 0.000 0.288 62 L C -0.035 176.679 176.870 -0.260 0.000 1.058 62 L CA 1.035 55.733 54.840 -0.237 0.000 0.809 62 L CB 1.266 43.233 42.059 -0.153 0.000 1.179 62 L HN 0.854 nan 8.230 nan 0.000 0.429 63 T N 1.292 115.699 114.554 -0.245 0.000 2.889 63 T HA 0.324 4.673 4.350 -0.001 0.000 0.315 63 T C 0.652 175.382 174.700 0.050 0.000 1.291 63 T CA 0.081 62.079 62.100 -0.170 0.000 1.028 63 T CB 1.289 69.936 68.868 -0.369 0.000 1.235 63 T HN 0.692 nan 8.240 nan 0.000 0.491 64 S N 1.466 117.195 115.700 0.048 0.000 2.562 64 S HA 0.111 4.580 4.470 -0.001 0.000 0.221 64 S C 0.490 175.128 174.600 0.064 0.000 0.975 64 S CA 0.093 58.337 58.200 0.073 0.000 0.918 64 S CB -0.127 63.084 63.200 0.017 0.000 0.772 64 S HN 0.690 nan 8.310 nan 0.000 0.531 65 D N 3.220 123.683 120.400 0.105 0.000 2.344 65 D HA 0.130 4.769 4.640 -0.001 0.000 0.253 65 D C 1.337 177.755 176.300 0.198 0.000 1.255 65 D CA 0.342 54.420 54.000 0.129 0.000 0.894 65 D CB 1.319 42.228 40.800 0.182 0.000 1.067 65 D HN 0.383 nan 8.370 nan 0.000 0.492 66 T N -0.050 114.539 114.554 0.059 0.000 3.072 66 T HA -0.059 4.291 4.350 -0.001 0.000 0.266 66 T C 1.573 176.338 174.700 0.109 0.000 1.127 66 T CA 0.421 62.536 62.100 0.025 0.000 1.107 66 T CB 0.105 68.916 68.868 -0.096 0.000 0.910 66 T HN 0.130 nan 8.240 nan 0.000 0.513 67 S N 0.221 115.994 115.700 0.121 0.000 2.524 67 S HA 0.323 4.793 4.470 -0.001 0.000 0.216 67 S C 0.193 174.868 174.600 0.125 0.000 0.987 67 S CA -0.722 57.537 58.200 0.098 0.000 0.909 67 S CB -0.420 62.818 63.200 0.063 0.000 0.781 67 S HN 0.628 nan 8.310 nan 0.000 0.521 68 F N 4.051 124.029 119.950 0.047 0.000 2.602 68 F HA 0.182 4.708 4.527 -0.001 0.000 0.385 68 F C 0.440 176.238 175.800 -0.003 0.000 1.063 68 F CA 0.330 58.343 58.000 0.022 0.000 1.233 68 F CB 0.267 39.276 39.000 0.015 0.000 1.067 68 F HN 0.037 nan 8.300 nan 0.000 0.564 69 N N 5.563 124.018 118.700 -0.410 0.000 2.578 69 N HA 0.330 5.069 4.740 -0.001 0.000 0.282 69 N C -2.262 173.006 175.510 -0.403 0.000 1.119 69 N CA -0.301 52.593 53.050 -0.260 0.000 0.948 69 N CB 1.662 40.084 38.487 -0.108 0.000 1.546 69 N HN 0.386 nan 8.380 nan 0.000 0.525 70 V N 1.736 121.448 119.914 -0.336 0.000 2.709 70 V HA 0.370 4.489 4.120 -0.001 0.000 0.308 70 V C 0.089 176.124 176.094 -0.098 0.000 1.062 70 V CA -0.884 61.282 62.300 -0.222 0.000 0.901 70 V CB 1.994 33.684 31.823 -0.221 0.000 1.003 70 V HN 0.529 nan 8.190 nan 0.000 0.425 71 E N 2.165 122.335 120.200 -0.050 0.000 2.366 71 E HA 0.357 4.706 4.350 -0.001 0.000 0.266 71 E C 1.117 177.716 176.600 -0.001 0.000 1.015 71 E CA 1.342 57.728 56.400 -0.023 0.000 0.906 71 E CB 0.998 30.690 29.700 -0.014 0.000 0.979 71 E HN 1.129 nan 8.360 nan 0.000 0.443 72 G N 2.447 111.242 108.800 -0.008 0.000 2.157 72 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.239 72 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.239 72 G C -0.087 174.806 174.900 -0.012 0.000 0.982 72 G CA 0.165 45.266 45.100 0.001 0.000 0.650 72 G HN 0.412 nan 8.290 nan 0.000 0.527 73 V N 1.245 121.133 119.914 -0.044 0.000 2.531 73 V HA 0.543 4.662 4.120 -0.001 0.000 0.301 73 V C -0.872 175.183 176.094 -0.064 0.000 1.034 73 V CA -1.116 61.130 62.300 -0.090 0.000 0.865 73 V CB 1.954 33.651 31.823 -0.210 0.000 0.995 73 V HN 0.219 nan 8.190 nan 0.000 0.424 74 D N 2.957 123.315 120.400 -0.070 0.000 2.175 74 D HA 0.538 5.177 4.640 -0.001 0.000 0.248 74 D C -0.403 175.837 176.300 -0.099 0.000 1.047 74 D CA -0.123 53.839 54.000 -0.064 0.000 0.883 74 D CB 2.359 43.125 40.800 -0.057 0.000 1.180 74 D HN 0.233 nan 8.370 nan 0.000 0.438 75 V N 2.646 122.496 119.914 -0.106 0.000 2.513 75 V HA 0.517 4.636 4.120 -0.001 0.000 0.299 75 V C 0.411 176.321 176.094 -0.307 0.000 1.035 75 V CA -0.783 61.393 62.300 -0.207 0.000 0.889 75 V CB 1.439 33.182 31.823 -0.133 0.000 0.988 75 V HN 0.417 nan 8.190 nan 0.000 0.440 76 I N 0.442 120.782 120.570 -0.382 0.000 2.892 76 I HA 0.623 4.792 4.170 -0.001 0.000 0.306 76 I C 0.088 175.908 176.117 -0.495 0.000 1.078 76 I CA -0.612 60.462 61.300 -0.376 0.000 1.032 76 I CB 2.435 40.317 38.000 -0.196 0.000 1.229 76 I HN 0.503 nan 8.210 nan 0.000 0.435 77 H N 1.336 120.368 119.070 -0.064 0.000 3.058 77 H HA 0.410 4.966 4.556 -0.001 0.000 0.266 77 H C -0.237 175.061 175.328 -0.049 0.000 1.135 77 H CA 0.022 56.035 56.048 -0.058 0.000 1.174 77 H CB 1.127 30.868 29.762 -0.035 0.000 1.581 77 H HN 0.656 nan 8.280 nan 0.000 0.553 78 S N 0.123 115.841 115.700 0.030 0.000 2.546 78 S HA 0.286 4.756 4.470 -0.001 0.000 0.274 78 S C 1.038 175.611 174.600 -0.045 0.000 1.121 78 S CA -0.599 57.607 58.200 0.009 0.000 0.887 78 S CB 0.992 64.211 63.200 0.032 0.000 1.094 78 S HN -0.068 nan 8.310 nan 0.000 0.474 79 I N 2.553 123.095 120.570 -0.047 0.000 2.194 79 I HA -0.117 4.053 4.170 -0.001 0.000 0.246 79 I C 2.269 178.277 176.117 -0.181 0.000 1.093 79 I CA 1.558 62.794 61.300 -0.107 0.000 1.355 79 I CB -0.990 36.986 38.000 -0.040 0.000 1.046 79 I HN 0.718 nan 8.210 nan 0.000 0.413 80 E N 0.660 120.847 120.200 -0.023 0.000 2.209 80 E HA -0.215 4.134 4.350 -0.001 0.000 0.196 80 E C 1.663 178.272 176.600 0.014 0.000 0.993 80 E CA 0.943 57.397 56.400 0.091 0.000 0.819 80 E CB -0.289 29.492 29.700 0.136 0.000 0.745 80 E HN 0.517 nan 8.360 nan 0.000 0.477 81 D N 0.358 120.727 120.400 -0.052 0.000 2.219 81 D HA -0.091 4.548 4.640 -0.001 0.000 0.205 81 D C 2.038 178.274 176.300 -0.107 0.000 0.970 81 D CA 0.406 54.375 54.000 -0.052 0.000 0.851 81 D CB -0.159 40.606 40.800 -0.058 0.000 0.943 81 D HN 0.264 nan 8.370 nan 0.000 0.488 82 I N 0.323 120.744 120.570 -0.247 0.000 2.264 82 I HA -0.300 3.870 4.170 -0.001 0.000 0.248 82 I C 1.667 177.659 176.117 -0.208 0.000 1.111 82 I CA 1.027 62.154 61.300 -0.289 0.000 1.382 82 I CB -0.295 37.447 38.000 -0.431 0.000 1.060 82 I HN 0.015 nan 8.210 nan 0.000 0.418 83 Y N 0.330 120.640 120.300 0.017 0.000 2.632 83 Y HA -0.078 4.472 4.550 -0.000 0.000 0.301 83 Y C 2.236 178.144 175.900 0.013 0.000 1.172 83 Y CA 0.339 58.449 58.100 0.017 0.000 1.328 83 Y CB -0.524 37.945 38.460 0.016 0.000 1.016 83 Y HN 0.243 nan 8.280 nan 0.000 0.529 84 Q N -0.168 119.696 119.800 0.107 0.000 2.352 84 Q HA 0.209 4.548 4.340 -0.001 0.000 0.212 84 Q C 0.208 176.234 176.000 0.044 0.000 0.888 84 Q CA 0.161 56.007 55.803 0.071 0.000 0.934 84 Q CB 0.386 29.154 28.738 0.051 0.000 1.093 84 Q HN 0.428 nan 8.270 nan 0.000 0.523 85 L N 3.421 124.662 121.223 0.030 0.000 2.410 85 L HA 0.167 4.506 4.340 -0.001 0.000 0.273 85 L C -1.945 174.950 176.870 0.041 0.000 1.144 85 L CA -1.470 53.384 54.840 0.023 0.000 0.863 85 L CB -0.133 41.930 42.059 0.007 0.000 1.140 85 L HN -0.096 nan 8.230 nan 0.000 0.463 86 P HA 0.459 nan 4.420 nan 0.000 0.276 86 P C 0.285 177.624 177.300 0.065 0.000 1.244 86 P CA 0.044 63.172 63.100 0.047 0.000 0.801 86 P CB 1.199 32.921 31.700 0.037 0.000 1.006 87 G N -0.109 108.735 108.800 0.072 0.000 2.632 87 G HA2 -0.198 3.762 3.960 -0.001 0.000 0.224 87 G HA3 -0.198 3.762 3.960 -0.001 0.000 0.224 87 G C -0.950 174.028 174.900 0.130 0.000 1.341 87 G CA -0.443 44.727 45.100 0.115 0.000 0.880 87 G HN 0.888 nan 8.290 nan 0.000 0.566 88 H N -0.401 118.697 119.070 0.047 0.000 2.723 88 H HA 0.504 5.060 4.556 -0.000 0.000 0.294 88 H C -0.010 175.213 175.328 -0.175 0.000 1.079 88 H CA -0.558 55.398 56.048 -0.153 0.000 1.411 88 H CB 0.560 30.111 29.762 -0.353 0.000 1.439 88 H HN 0.408 nan 8.280 nan 0.000 0.474 89 V N 7.202 127.124 119.914 0.012 0.000 2.398 89 V HA 0.174 4.293 4.120 -0.001 0.000 0.286 89 V C -0.544 175.422 176.094 -0.214 0.000 1.026 89 V CA -0.456 61.821 62.300 -0.038 0.000 0.868 89 V CB 0.945 32.786 31.823 0.031 0.000 0.982 89 V HN 0.606 nan 8.190 nan 0.000 0.443 90 F N 4.662 124.610 119.950 -0.003 0.000 2.426 90 F HA 0.520 5.046 4.527 -0.001 0.000 0.348 90 F C 0.284 176.171 175.800 0.145 0.000 1.124 90 F CA -0.843 57.187 58.000 0.049 0.000 1.008 90 F CB 1.292 40.261 39.000 -0.052 0.000 1.139 90 F HN 0.216 nan 8.300 nan 0.000 0.452 91 I N 4.625 125.423 120.570 0.380 0.000 2.421 91 I HA -0.053 4.116 4.170 -0.001 0.000 0.291 91 I C 0.485 176.922 176.117 0.534 0.000 1.089 91 I CA 0.600 62.113 61.300 0.355 0.000 1.354 91 I CB -0.215 37.993 38.000 0.346 0.000 1.413 91 I HN 0.773 nan 8.210 nan 0.000 0.513 92 F N 4.445 124.483 119.950 0.146 0.000 2.704 92 F HA 0.430 4.956 4.527 -0.001 0.000 0.304 92 F C 1.046 176.846 175.800 -0.000 0.000 1.094 92 F CA 0.345 58.439 58.000 0.158 0.000 1.275 92 F CB 0.881 39.938 39.000 0.094 0.000 1.073 92 F HN 0.628 nan 8.300 nan 0.000 0.586 93 G N -0.061 108.489 108.800 -0.416 0.000 2.351 93 G HA2 0.300 4.260 3.960 -0.001 0.000 0.353 93 G HA3 0.300 4.260 3.960 -0.001 0.000 0.353 93 G C -0.580 174.012 174.900 -0.513 0.000 1.358 93 G CA -0.594 43.982 45.100 -0.874 0.000 0.995 93 G HN 0.361 nan 8.290 nan 0.000 0.611 94 G N -1.438 107.121 108.800 -0.402 0.000 3.134 94 G HA2 0.508 4.467 3.960 -0.001 0.000 0.158 94 G HA3 0.508 4.467 3.960 -0.001 0.000 0.158 94 G C 1.099 175.857 174.900 -0.236 0.000 1.334 94 G CA 1.081 45.990 45.100 -0.318 0.000 1.001 94 G HN 0.969 nan 8.290 nan 0.000 0.600 95 Q N -0.878 118.958 119.800 0.058 0.000 2.045 95 Q HA -0.166 4.174 4.340 -0.001 0.000 0.206 95 Q C 2.448 178.499 176.000 0.085 0.000 0.991 95 Q CA 2.771 58.681 55.803 0.178 0.000 0.851 95 Q CB -0.640 28.200 28.738 0.169 0.000 0.911 95 Q HN 0.502 nan 8.270 nan 0.000 0.418 96 T N 1.268 115.828 114.554 0.011 0.000 2.684 96 T HA -0.164 4.185 4.350 -0.001 0.000 0.267 96 T C 1.679 176.365 174.700 -0.023 0.000 1.036 96 T CA 1.312 63.410 62.100 -0.002 0.000 1.148 96 T CB -0.286 68.571 68.868 -0.017 0.000 0.863 96 T HN 0.226 nan 8.240 nan 0.000 0.436 97 L N 0.264 121.425 121.223 -0.103 0.000 2.109 97 L HA 0.129 4.468 4.340 -0.001 0.000 0.207 97 L C 1.885 178.742 176.870 -0.021 0.000 1.086 97 L CA 1.457 56.229 54.840 -0.115 0.000 0.760 97 L CB -0.894 41.040 42.059 -0.209 0.000 0.910 97 L HN 0.108 nan 8.230 nan 0.000 0.437 98 F N 0.657 120.632 119.950 0.042 0.000 2.091 98 F HA -0.239 4.287 4.527 -0.001 0.000 0.299 98 F C 2.532 178.272 175.800 -0.100 0.000 1.103 98 F CA 1.655 59.650 58.000 -0.008 0.000 1.228 98 F CB -1.126 37.868 39.000 -0.010 0.000 0.984 98 F HN 0.221 nan 8.300 nan 0.000 0.477 99 E N -0.142 120.117 120.200 0.099 0.000 2.085 99 E HA -0.231 4.119 4.350 -0.001 0.000 0.194 99 E C 2.067 178.693 176.600 0.042 0.000 0.994 99 E CA 1.607 58.023 56.400 0.026 0.000 0.801 99 E CB -0.281 29.434 29.700 0.026 0.000 0.743 99 E HN 0.527 nan 8.360 nan 0.000 0.453 100 E N -0.470 119.761 120.200 0.051 0.000 2.208 100 E HA -0.105 4.244 4.350 -0.001 0.000 0.193 100 E C 1.663 178.314 176.600 0.085 0.000 0.988 100 E CA 0.718 57.151 56.400 0.054 0.000 0.828 100 E CB 0.175 29.893 29.700 0.030 0.000 0.763 100 E HN 0.216 nan 8.360 nan 0.000 0.478 101 M N -0.331 119.338 119.600 0.115 0.000 2.421 101 M HA 0.140 4.619 4.480 -0.001 0.000 0.258 101 M C 2.084 178.494 176.300 0.184 0.000 1.122 101 M CA 0.186 55.580 55.300 0.157 0.000 1.078 101 M CB -0.140 32.563 32.600 0.172 0.000 1.380 101 M HN 0.107 nan 8.290 nan 0.000 0.499 102 I N 1.325 121.984 120.570 0.149 0.000 2.264 102 I HA -0.303 3.867 4.170 -0.001 0.000 0.248 102 I C 1.105 177.364 176.117 0.236 0.000 1.111 102 I CA 1.630 63.021 61.300 0.151 0.000 1.382 102 I CB 0.066 38.058 38.000 -0.013 0.000 1.060 102 I HN 0.159 nan 8.210 nan 0.000 0.418 103 D N 0.679 121.181 120.400 0.171 0.000 2.363 103 D HA -0.056 4.583 4.640 -0.001 0.000 0.226 103 D C 1.648 178.029 176.300 0.134 0.000 1.020 103 D CA 0.557 54.644 54.000 0.146 0.000 0.892 103 D CB 0.151 41.007 40.800 0.093 0.000 0.900 103 D HN 0.436 nan 8.370 nan 0.000 0.531 104 K N 0.100 120.606 120.400 0.176 0.000 2.399 104 K HA 0.112 4.431 4.320 -0.001 0.000 0.196 104 K C 1.022 177.740 176.600 0.198 0.000 1.103 104 K CA 0.084 56.479 56.287 0.179 0.000 0.986 104 K CB 0.676 33.331 32.500 0.258 0.000 0.952 104 K HN 0.080 nan 8.250 nan 0.000 0.541 105 V N 0.809 120.869 119.914 0.242 0.000 2.881 105 V HA 0.131 4.250 4.120 -0.001 0.000 0.303 105 V C 0.873 177.112 176.094 0.243 0.000 1.070 105 V CA -0.211 62.238 62.300 0.249 0.000 1.074 105 V CB 0.881 32.870 31.823 0.276 0.000 1.012 105 V HN -0.001 nan 8.190 nan 0.000 0.482 106 D N 1.892 122.407 120.400 0.191 0.000 2.123 106 D HA 0.011 4.650 4.640 -0.001 0.000 0.200 106 D C 0.397 176.848 176.300 0.251 0.000 0.976 106 D CA 1.895 55.985 54.000 0.150 0.000 0.831 106 D CB 0.102 40.955 40.800 0.088 0.000 0.974 106 D HN 1.007 nan 8.370 nan 0.000 0.469 107 D N -1.158 119.417 120.400 0.290 0.000 2.643 107 D HA 0.382 5.021 4.640 -0.001 0.000 0.283 107 D C -0.821 175.567 176.300 0.146 0.000 1.242 107 D CA -0.668 53.501 54.000 0.282 0.000 0.863 107 D CB 1.252 42.163 40.800 0.185 0.000 1.382 107 D HN -0.174 nan 8.370 nan 0.000 0.444 108 M N 0.111 119.682 119.600 -0.047 0.000 2.324 108 M HA 0.306 4.785 4.480 -0.001 0.000 0.288 108 M C -1.667 174.553 176.300 -0.134 0.000 1.097 108 M CA -0.669 54.554 55.300 -0.127 0.000 0.928 108 M CB 2.616 34.933 32.600 -0.470 0.000 1.648 108 M HN 0.299 nan 8.290 nan 0.000 0.460 109 Y N 3.815 124.199 120.300 0.140 0.000 2.518 109 Y HA 0.532 5.082 4.550 -0.001 0.000 0.344 109 Y C -0.110 175.822 175.900 0.053 0.000 0.982 109 Y CA -0.314 57.883 58.100 0.162 0.000 1.234 109 Y CB 0.497 39.077 38.460 0.199 0.000 1.114 109 Y HN 0.491 nan 8.280 nan 0.000 0.515 110 I N 3.272 123.878 120.570 0.060 0.000 2.378 110 I HA 0.278 4.447 4.170 -0.001 0.000 0.291 110 I C -0.287 175.770 176.117 -0.100 0.000 0.992 110 I CA -0.633 60.578 61.300 -0.150 0.000 1.154 110 I CB 1.759 39.555 38.000 -0.340 0.000 1.315 110 I HN 0.451 nan 8.210 nan 0.000 0.448 111 T N 5.772 120.227 114.554 -0.165 0.000 2.738 111 T HA 0.275 4.625 4.350 -0.001 0.000 0.298 111 T C 0.051 174.466 174.700 -0.475 0.000 0.962 111 T CA -0.413 61.512 62.100 -0.291 0.000 0.972 111 T CB 0.911 69.642 68.868 -0.228 0.000 0.928 111 T HN 0.186 nan 8.240 nan 0.000 0.474 112 V N 5.821 125.457 119.914 -0.464 0.000 2.408 112 V HA 0.217 4.337 4.120 -0.001 0.000 0.267 112 V C 0.382 176.226 176.094 -0.418 0.000 1.047 112 V CA -0.756 61.255 62.300 -0.482 0.000 0.937 112 V CB 0.195 31.848 31.823 -0.284 0.000 0.999 112 V HN 0.715 nan 8.190 nan 0.000 0.472 113 I N 5.106 125.379 120.570 -0.495 0.000 2.337 113 I HA 0.243 4.413 4.170 -0.001 0.000 0.291 113 I C 0.911 176.891 176.117 -0.228 0.000 1.046 113 I CA -0.171 60.837 61.300 -0.487 0.000 1.324 113 I CB 0.974 38.368 38.000 -1.009 0.000 1.409 113 I HN 0.615 nan 8.210 nan 0.000 0.494 114 E N 6.002 126.118 120.200 -0.140 0.000 2.515 114 E HA 0.349 4.698 4.350 -0.001 0.000 0.315 114 E C 0.583 177.174 176.600 -0.015 0.000 1.523 114 E CA -0.122 56.238 56.400 -0.066 0.000 1.704 114 E CB 0.410 30.065 29.700 -0.075 0.000 1.395 114 E HN 0.802 nan 8.360 nan 0.000 0.490 115 G N 0.534 109.361 108.800 0.045 0.000 2.695 115 G HA2 0.507 4.466 3.960 -0.001 0.000 0.290 115 G HA3 0.507 4.466 3.960 -0.001 0.000 0.290 115 G C -0.981 173.973 174.900 0.090 0.000 1.410 115 G CA -0.809 44.322 45.100 0.051 0.000 0.844 115 G HN -0.006 nan 8.290 nan 0.000 0.478 116 K N 0.747 121.095 120.400 -0.086 0.000 2.507 116 K HA 0.443 4.763 4.320 -0.001 0.000 0.253 116 K C -1.379 175.144 176.600 -0.127 0.000 0.969 116 K CA -0.250 56.038 56.287 0.003 0.000 0.908 116 K CB 1.583 34.072 32.500 -0.018 0.000 1.127 116 K HN 0.330 nan 8.250 nan 0.000 0.437 117 F N 0.926 120.905 119.950 0.048 0.000 2.483 117 F HA 0.423 4.949 4.527 -0.001 0.000 0.329 117 F C 0.852 176.618 175.800 -0.057 0.000 1.064 117 F CA -1.129 56.883 58.000 0.020 0.000 0.986 117 F CB 1.230 40.302 39.000 0.120 0.000 1.218 117 F HN 0.288 nan 8.300 nan 0.000 0.484 118 R N 1.047 121.544 120.500 -0.005 0.000 2.401 118 R HA 0.547 4.886 4.340 -0.001 0.000 0.299 118 R C -0.395 175.755 176.300 -0.250 0.000 1.064 118 R CA 0.003 55.988 56.100 -0.193 0.000 1.000 118 R CB 0.151 30.187 30.300 -0.440 0.000 0.973 118 R HN 0.865 nan 8.270 nan 0.000 0.438 119 G N 1.769 110.525 108.800 -0.073 0.000 2.680 119 G HA2 0.259 4.218 3.960 -0.001 0.000 0.290 119 G HA3 0.259 4.218 3.960 -0.001 0.000 0.290 119 G C -0.933 174.131 174.900 0.273 0.000 1.355 119 G CA -0.600 44.517 45.100 0.028 0.000 0.903 119 G HN 0.744 nan 8.290 nan 0.000 0.474 120 D N -2.000 118.585 120.400 0.308 0.000 2.527 120 D HA 0.174 4.814 4.640 -0.001 0.000 0.224 120 D C 0.550 177.005 176.300 0.257 0.000 1.217 120 D CA 0.210 54.398 54.000 0.313 0.000 0.819 120 D CB 0.488 41.424 40.800 0.226 0.000 1.061 120 D HN 0.530 nan 8.370 nan 0.000 0.515 121 T N -2.253 112.369 114.554 0.113 0.000 2.952 121 T HA 0.685 5.034 4.350 -0.001 0.000 0.305 121 T C -0.975 173.727 174.700 0.005 0.000 1.064 121 T CA -0.749 61.449 62.100 0.165 0.000 1.008 121 T CB 1.354 70.276 68.868 0.090 0.000 1.078 121 T HN -0.040 nan 8.240 nan 0.000 0.459 122 F N 1.029 121.071 119.950 0.152 0.000 2.576 122 F HA 0.663 5.189 4.527 -0.001 0.000 0.313 122 F C -0.397 175.535 175.800 0.220 0.000 1.078 122 F CA -1.411 56.691 58.000 0.171 0.000 0.921 122 F CB 1.881 40.947 39.000 0.110 0.000 1.232 122 F HN 0.686 nan 8.300 nan 0.000 0.459 123 F N 5.471 125.548 119.950 0.212 0.000 2.429 123 F HA 0.445 4.971 4.527 -0.002 0.000 0.348 123 F C -2.044 173.825 175.800 0.115 0.000 1.109 123 F CA -2.440 55.620 58.000 0.101 0.000 1.232 123 F CB 0.605 39.552 39.000 -0.089 0.000 1.157 123 F HN 0.138 nan 8.300 nan 0.000 0.564 124 P HA 0.163 nan 4.420 nan 0.000 0.272 124 P C -2.751 174.516 177.300 -0.055 0.000 1.223 124 P CA -1.254 61.721 63.100 -0.208 0.000 0.784 124 P CB -0.084 31.453 31.700 -0.272 0.000 0.923 125 P HA 0.102 nan 4.420 nan 0.000 0.267 125 P C -1.015 176.361 177.300 0.127 0.000 1.200 125 P CA 0.578 63.691 63.100 0.023 0.000 0.772 125 P CB -0.071 31.619 31.700 -0.017 0.000 0.855 126 Y N -2.097 118.204 120.300 0.001 0.000 2.581 126 Y HA 0.698 5.247 4.550 -0.001 0.000 0.337 126 Y C -1.071 174.839 175.900 0.018 0.000 1.108 126 Y CA -1.095 57.029 58.100 0.041 0.000 1.033 126 Y CB 0.603 39.058 38.460 -0.009 0.000 1.318 126 Y HN 0.166 nan 8.280 nan 0.000 0.459 127 T N 2.226 116.893 114.554 0.188 0.000 2.855 127 T HA 0.323 4.672 4.350 -0.001 0.000 0.281 127 T C 0.197 175.044 174.700 0.244 0.000 1.007 127 T CA -0.538 61.635 62.100 0.121 0.000 1.009 127 T CB 0.996 69.948 68.868 0.140 0.000 0.983 127 T HN 0.647 nan 8.240 nan 0.000 0.455 128 F N 0.618 120.723 119.950 0.259 0.000 2.333 128 F HA -0.027 4.499 4.527 -0.002 0.000 0.300 128 F C 2.443 178.370 175.800 0.212 0.000 1.083 128 F CA 0.799 58.970 58.000 0.285 0.000 1.395 128 F CB -0.300 38.806 39.000 0.176 0.000 1.056 128 F HN 0.714 nan 8.300 nan 0.000 0.529 129 E N 0.299 120.671 120.200 0.287 0.000 2.233 129 E HA -0.251 4.099 4.350 -0.001 0.000 0.199 129 E C 0.963 177.610 176.600 0.078 0.000 1.004 129 E CA 1.630 58.123 56.400 0.155 0.000 0.819 129 E CB -0.034 29.733 29.700 0.111 0.000 0.738 129 E HN 0.352 nan 8.360 nan 0.000 0.478 130 D N -1.722 118.716 120.400 0.064 0.000 2.389 130 D HA 0.060 4.699 4.640 -0.001 0.000 0.206 130 D C -0.766 175.243 176.300 -0.486 0.000 1.055 130 D CA 0.287 54.146 54.000 -0.235 0.000 0.856 130 D CB 0.176 40.767 40.800 -0.350 0.000 0.957 130 D HN 0.137 nan 8.370 nan 0.000 0.509 131 W N 1.647 122.987 121.300 0.065 0.000 2.781 131 W HA 0.316 4.976 4.660 0.000 0.000 0.333 131 W C 0.023 176.606 176.519 0.107 0.000 1.047 131 W CA -1.024 56.350 57.345 0.049 0.000 1.236 131 W CB 1.271 30.731 29.460 0.000 0.000 1.394 131 W HN -0.301 nan 8.180 nan 0.000 0.466 132 E N 1.814 122.160 120.200 0.244 0.000 2.301 132 E HA 0.407 4.757 4.350 -0.001 0.000 0.275 132 E C -0.859 175.847 176.600 0.177 0.000 1.030 132 E CA -0.502 56.001 56.400 0.173 0.000 0.852 132 E CB 1.157 30.900 29.700 0.071 0.000 1.060 132 E HN 0.288 nan 8.360 nan 0.000 0.401 133 V N 5.337 125.350 119.914 0.166 0.000 2.338 133 V HA 0.129 4.248 4.120 -0.001 0.000 0.255 133 V C 1.118 177.246 176.094 0.057 0.000 1.082 133 V CA 0.467 62.847 62.300 0.133 0.000 0.951 133 V CB -0.066 31.833 31.823 0.126 0.000 1.102 133 V HN 0.894 nan 8.190 nan 0.000 0.489 134 A N 4.405 127.220 122.820 -0.009 0.000 1.930 134 A HA 0.116 4.435 4.320 -0.001 0.000 0.217 134 A C 1.128 178.753 177.584 0.068 0.000 1.175 134 A CA 1.346 53.367 52.037 -0.026 0.000 0.627 134 A CB -0.016 18.855 19.000 -0.216 0.000 0.815 134 A HN 1.028 nan 8.150 nan 0.000 0.443 135 S N -2.692 113.074 115.700 0.110 0.000 2.552 135 S HA 0.558 5.027 4.470 -0.001 0.000 0.272 135 S C -0.812 173.872 174.600 0.141 0.000 1.150 135 S CA 0.145 58.427 58.200 0.137 0.000 0.849 135 S CB 1.197 64.508 63.200 0.184 0.000 1.113 135 S HN 0.910 nan 8.310 nan 0.000 0.458 136 S N 1.074 116.839 115.700 0.110 0.000 2.750 136 S HA 0.636 5.105 4.470 -0.001 0.000 0.276 136 S C -1.642 173.004 174.600 0.076 0.000 1.165 136 S CA -0.459 57.795 58.200 0.089 0.000 1.047 136 S CB 0.788 64.015 63.200 0.045 0.000 1.056 136 S HN 1.067 nan 8.310 nan 0.000 0.481 137 V N 4.954 124.931 119.914 0.106 0.000 2.483 137 V HA 0.450 4.569 4.120 -0.001 0.000 0.297 137 V C -0.076 176.055 176.094 0.060 0.000 1.027 137 V CA -0.816 61.550 62.300 0.111 0.000 0.855 137 V CB 1.719 33.654 31.823 0.188 0.000 0.995 137 V HN 0.886 nan 8.190 nan 0.000 0.424 138 E N 2.749 122.934 120.200 -0.024 0.000 2.376 138 E HA 0.347 4.697 4.350 -0.001 0.000 0.266 138 E C 0.637 177.149 176.600 -0.146 0.000 1.009 138 E CA 0.027 56.341 56.400 -0.143 0.000 0.902 138 E CB 1.195 30.819 29.700 -0.126 0.000 0.972 138 E HN 0.864 nan 8.360 nan 0.000 0.439 139 G N 3.042 111.578 108.800 -0.440 0.000 2.503 139 G HA2 0.054 4.013 3.960 -0.001 0.000 0.257 139 G HA3 0.054 4.013 3.960 -0.001 0.000 0.257 139 G C -0.164 174.530 174.900 -0.343 0.000 1.214 139 G CA -0.537 44.311 45.100 -0.421 0.000 0.839 139 G HN 0.287 nan 8.290 nan 0.000 0.559 140 K N 1.268 121.638 120.400 -0.050 0.000 2.297 140 K HA 0.187 4.506 4.320 -0.001 0.000 0.286 140 K C 0.388 177.018 176.600 0.050 0.000 1.053 140 K CA -0.138 56.146 56.287 -0.005 0.000 0.940 140 K CB 1.201 33.728 32.500 0.045 0.000 1.019 140 K HN 0.308 nan 8.250 nan 0.000 0.475 141 L N 3.888 125.121 121.223 0.015 0.000 2.426 141 L HA 0.045 4.384 4.340 -0.001 0.000 0.271 141 L C 0.635 177.539 176.870 0.056 0.000 1.169 141 L CA 0.371 55.245 54.840 0.057 0.000 0.836 141 L CB 0.472 42.544 42.059 0.022 0.000 1.112 141 L HN 0.805 nan 8.230 nan 0.000 0.465 142 D N 0.183 120.623 120.400 0.066 0.000 3.376 142 D HA 0.051 4.690 4.640 -0.001 0.000 0.344 142 D C 0.373 176.702 176.300 0.047 0.000 1.428 142 D CA -0.492 53.538 54.000 0.050 0.000 0.949 142 D CB 0.164 40.995 40.800 0.051 0.000 1.451 142 D HN 0.394 nan 8.370 nan 0.000 0.578 143 E N 0.497 120.720 120.200 0.039 0.000 2.072 143 E HA -0.136 4.214 4.350 -0.001 0.000 0.191 143 E C 1.014 177.637 176.600 0.038 0.000 0.985 143 E CA 1.044 57.464 56.400 0.033 0.000 0.801 143 E CB -0.277 29.437 29.700 0.024 0.000 0.750 143 E HN 0.415 nan 8.360 nan 0.000 0.452 144 K N 0.517 120.942 120.400 0.042 0.000 2.379 144 K HA 0.159 4.479 4.320 -0.001 0.000 0.194 144 K C 0.187 176.823 176.600 0.060 0.000 1.031 144 K CA 0.031 56.345 56.287 0.044 0.000 1.037 144 K CB 0.360 32.882 32.500 0.037 0.000 0.824 144 K HN 0.129 nan 8.250 nan 0.000 0.516 145 N N 1.436 120.177 118.700 0.069 0.000 2.682 145 N HA 0.065 4.805 4.740 -0.001 0.000 0.252 145 N C -0.153 175.416 175.510 0.098 0.000 1.081 145 N CA 0.068 53.164 53.050 0.077 0.000 0.844 145 N CB 1.689 40.243 38.487 0.111 0.000 1.167 145 N HN 0.021 nan 8.380 nan 0.000 0.523 146 T N -2.154 112.452 114.554 0.087 0.000 3.084 146 T HA 0.353 4.703 4.350 -0.001 0.000 0.270 146 T C 0.555 175.305 174.700 0.084 0.000 1.008 146 T CA 0.002 62.151 62.100 0.080 0.000 0.900 146 T CB 0.074 68.983 68.868 0.069 0.000 1.084 146 T HN 0.218 nan 8.240 nan 0.000 0.538 147 I N 3.361 123.989 120.570 0.098 0.000 2.354 147 I HA 0.413 4.582 4.170 -0.001 0.000 0.292 147 I C -2.446 173.756 176.117 0.142 0.000 0.989 147 I CA -2.988 58.368 61.300 0.092 0.000 1.188 147 I CB 1.640 39.694 38.000 0.090 0.000 1.342 147 I HN -0.133 nan 8.210 nan 0.000 0.457 148 P HA 0.060 nan 4.420 nan 0.000 0.265 148 P C -1.166 176.113 177.300 -0.035 0.000 1.193 148 P CA 0.521 63.612 63.100 -0.016 0.000 0.765 148 P CB 0.342 32.003 31.700 -0.065 0.000 0.823 149 H N -0.702 118.207 119.070 -0.269 0.000 3.085 149 H HA 0.501 5.056 4.556 -0.001 0.000 0.356 149 H C -1.463 173.558 175.328 -0.511 0.000 1.178 149 H CA -0.787 55.006 56.048 -0.426 0.000 1.214 149 H CB 0.811 30.262 29.762 -0.519 0.000 1.881 149 H HN 0.156 nan 8.280 nan 0.000 0.538 150 T N 3.118 117.368 114.554 -0.507 0.000 2.841 150 T HA 0.368 4.717 4.350 -0.001 0.000 0.285 150 T C -0.536 173.864 174.700 -0.501 0.000 0.991 150 T CA -0.547 61.278 62.100 -0.457 0.000 0.966 150 T CB 0.540 69.268 68.868 -0.233 0.000 0.962 150 T HN 0.310 nan 8.240 nan 0.000 0.438 151 F N 3.171 123.044 119.950 -0.130 0.000 2.421 151 F HA 0.460 4.986 4.527 -0.001 0.000 0.358 151 F C 0.281 176.071 175.800 -0.017 0.000 1.115 151 F CA -0.998 56.918 58.000 -0.139 0.000 1.160 151 F CB 0.283 39.150 39.000 -0.221 0.000 1.123 151 F HN 0.198 nan 8.300 nan 0.000 0.508 152 L N 3.972 125.290 121.223 0.159 0.000 2.329 152 L HA 0.418 4.757 4.340 -0.001 0.000 0.279 152 L C -0.341 176.654 176.870 0.208 0.000 1.014 152 L CA -0.659 54.274 54.840 0.155 0.000 0.814 152 L CB 1.809 43.929 42.059 0.102 0.000 1.257 152 L HN 0.633 nan 8.230 nan 0.000 0.424 153 H N 4.235 123.340 119.070 0.059 0.000 2.638 153 H HA 0.430 4.985 4.556 -0.001 0.000 0.317 153 H C -1.485 173.810 175.328 -0.055 0.000 1.006 153 H CA -0.990 54.999 56.048 -0.098 0.000 1.222 153 H CB 1.441 31.157 29.762 -0.077 0.000 1.419 153 H HN 0.286 nan 8.280 nan 0.000 0.489 154 L N 6.645 127.789 121.223 -0.133 0.000 2.329 154 L HA 0.431 4.770 4.340 -0.001 0.000 0.279 154 L C -0.359 176.516 176.870 0.007 0.000 1.014 154 L CA -0.540 54.271 54.840 -0.049 0.000 0.814 154 L CB 1.531 43.516 42.059 -0.123 0.000 1.257 154 L HN 0.612 nan 8.230 nan 0.000 0.424 155 I N 2.833 123.487 120.570 0.139 0.000 2.466 155 I HA 0.412 4.581 4.170 -0.001 0.000 0.289 155 I C 0.276 176.496 176.117 0.173 0.000 1.026 155 I CA -0.886 60.499 61.300 0.142 0.000 1.078 155 I CB 1.778 39.737 38.000 -0.068 0.000 1.249 155 I HN 0.516 nan 8.210 nan 0.000 0.429 156 R N 5.673 126.162 120.500 -0.019 0.000 2.537 156 R HA 0.051 4.390 4.340 -0.001 0.000 0.281 156 R C -0.067 176.053 176.300 -0.299 0.000 0.988 156 R CA 0.374 56.125 56.100 -0.581 0.000 1.077 156 R CB 0.545 30.464 30.300 -0.636 0.000 0.932 156 R HN 0.561 nan 8.270 nan 0.000 0.409 157 K N 0.000 120.209 120.400 -0.318 0.000 2.780 157 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 157 K CA 0.000 56.186 56.287 -0.169 0.000 0.838 157 K CB 0.000 32.426 32.500 -0.123 0.000 1.064 157 K HN 0.000 nan 8.250 nan 0.000 0.543