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 2aps_1_B DATA FIRST_RESID 13 DATA SEQUENCE EKLVVQVQQL DPVKGNKDVG TVEITESAYG LVFTPHLHGL AQGLHGFHIH DATA SEQUENCE QNPScEPKEK DGKLVAGLGA GGHWDPKETK QHGYPWSDNA HLGDLPALFV DATA SEQUENCE EHDGSATNPV LAPRLKKLDE VKGHSLMIHE GGDNHSDHPA PLGGGGPRMA DATA SEQUENCE cGVIK 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 13 E HA 0.000 nan 4.350 nan 0.000 0.291 13 E C 0.000 176.586 176.600 -0.024 0.000 1.382 13 E CA 0.000 56.390 56.400 -0.017 0.000 0.976 13 E CB 0.000 29.689 29.700 -0.018 0.000 0.812 14 K N 1.006 121.389 120.400 -0.028 0.000 2.578 14 K HA 0.507 4.827 4.320 -0.001 0.000 0.269 14 K C -1.580 174.998 176.600 -0.038 0.000 0.941 14 K CA -0.490 55.775 56.287 -0.037 0.000 0.847 14 K CB 1.230 33.714 32.500 -0.028 0.000 1.397 14 K HN 0.386 nan 8.250 nan 0.000 0.422 15 L N 3.300 124.493 121.223 -0.051 0.000 2.341 15 L HA 0.550 4.890 4.340 -0.001 0.000 0.278 15 L C -0.758 176.094 176.870 -0.031 0.000 1.005 15 L CA -1.318 53.496 54.840 -0.043 0.000 0.818 15 L CB 1.952 43.977 42.059 -0.057 0.000 1.259 15 L HN 0.300 nan 8.230 nan 0.000 0.418 16 V N 4.296 124.201 119.914 -0.015 0.000 2.334 16 V HA 0.290 4.409 4.120 -0.001 0.000 0.281 16 V C 0.098 176.198 176.094 0.010 0.000 1.016 16 V CA -0.604 61.696 62.300 0.000 0.000 0.832 16 V CB 1.853 33.676 31.823 -0.000 0.000 0.999 16 V HN 0.421 nan 8.190 nan 0.000 0.439 17 V N 5.326 125.257 119.914 0.029 0.000 2.407 17 V HA 0.334 4.453 4.120 -0.001 0.000 0.278 17 V C 0.107 176.223 176.094 0.037 0.000 1.037 17 V CA -0.708 61.614 62.300 0.037 0.000 0.900 17 V CB 1.456 33.321 31.823 0.070 0.000 0.983 17 V HN 0.755 nan 8.190 nan 0.000 0.459 18 Q N 3.654 123.467 119.800 0.022 0.000 2.294 18 Q HA 0.421 4.761 4.340 -0.001 0.000 0.257 18 Q C -0.521 175.487 176.000 0.014 0.000 0.955 18 Q CA -0.160 55.653 55.803 0.017 0.000 0.936 18 Q CB 1.827 30.570 28.738 0.007 0.000 1.188 18 Q HN 0.563 nan 8.270 nan 0.000 0.420 19 V N 3.123 123.044 119.914 0.011 0.000 2.532 19 V HA 0.354 4.473 4.120 -0.001 0.000 0.295 19 V C 0.016 176.098 176.094 -0.019 0.000 1.041 19 V CA -0.646 61.653 62.300 -0.001 0.000 0.926 19 V CB 1.853 33.676 31.823 0.001 0.000 0.992 19 V HN 0.666 nan 8.190 nan 0.000 0.457 20 Q N 2.090 121.872 119.800 -0.030 0.000 2.375 20 Q HA 0.399 4.739 4.340 -0.001 0.000 0.271 20 Q C -1.019 174.948 176.000 -0.054 0.000 1.074 20 Q CA -0.762 55.019 55.803 -0.037 0.000 0.808 20 Q CB 2.739 31.459 28.738 -0.031 0.000 1.327 20 Q HN 0.594 nan 8.270 nan 0.000 0.441 21 Q N 2.826 122.592 119.800 -0.056 0.000 2.295 21 Q HA 0.249 4.588 4.340 -0.001 0.000 0.259 21 Q C -1.078 174.888 176.000 -0.057 0.000 0.976 21 Q CA -0.058 55.704 55.803 -0.068 0.000 0.923 21 Q CB 0.508 29.207 28.738 -0.065 0.000 1.185 21 Q HN 0.580 nan 8.270 nan 0.000 0.410 22 L N 3.692 124.877 121.223 -0.064 0.000 2.331 22 L HA 0.322 4.661 4.340 -0.001 0.000 0.278 22 L C 0.143 176.988 176.870 -0.042 0.000 1.106 22 L CA -0.114 54.695 54.840 -0.053 0.000 0.824 22 L CB 0.688 42.709 42.059 -0.063 0.000 1.142 22 L HN 0.495 nan 8.230 nan 0.000 0.443 23 D N 4.107 124.487 120.400 -0.033 0.000 2.318 23 D HA 0.223 4.863 4.640 -0.001 0.000 0.233 23 D C -2.183 174.104 176.300 -0.021 0.000 1.348 23 D CA -1.279 52.705 54.000 -0.025 0.000 0.983 23 D CB 2.128 42.913 40.800 -0.024 0.000 1.416 23 D HN 0.086 nan 8.370 nan 0.000 0.558 24 P HA -0.059 nan 4.420 nan 0.000 0.221 24 P C 1.448 178.741 177.300 -0.012 0.000 1.150 24 P CA 0.399 63.490 63.100 -0.015 0.000 0.800 24 P CB 0.708 32.401 31.700 -0.013 0.000 0.787 25 V N -0.032 119.875 119.914 -0.011 0.000 2.331 25 V HA -0.104 4.015 4.120 -0.001 0.000 0.242 25 V C 2.050 178.139 176.094 -0.010 0.000 1.034 25 V CA 1.697 63.992 62.300 -0.009 0.000 1.027 25 V CB -0.787 31.031 31.823 -0.008 0.000 0.667 25 V HN 0.077 nan 8.190 nan 0.000 0.457 26 K N -0.144 120.250 120.400 -0.011 0.000 2.314 26 K HA 0.385 4.705 4.320 -0.001 0.000 0.198 26 K C 0.769 177.361 176.600 -0.013 0.000 1.045 26 K CA 0.719 56.999 56.287 -0.011 0.000 0.988 26 K CB 0.447 32.939 32.500 -0.012 0.000 0.783 26 K HN 0.538 nan 8.250 nan 0.000 0.484 27 G N 1.644 110.435 108.800 -0.014 0.000 2.770 27 G HA2 -0.165 3.795 3.960 -0.001 0.000 0.686 27 G HA3 -0.165 3.795 3.960 -0.001 0.000 0.686 27 G C -1.284 173.605 174.900 -0.019 0.000 1.180 27 G CA -1.014 44.077 45.100 -0.015 0.000 0.767 27 G HN 0.254 nan 8.290 nan 0.000 0.646 28 N N 0.447 119.135 118.700 -0.020 0.000 2.453 28 N HA 0.389 5.129 4.740 -0.001 0.000 0.253 28 N C 0.046 175.543 175.510 -0.022 0.000 1.252 28 N CA 0.132 53.167 53.050 -0.024 0.000 0.917 28 N CB 0.619 39.091 38.487 -0.026 0.000 1.117 28 N HN 0.492 nan 8.380 nan 0.000 0.442 29 K N 0.901 121.285 120.400 -0.026 0.000 2.292 29 K HA 0.229 4.549 4.320 -0.001 0.000 0.257 29 K C -1.409 175.178 176.600 -0.022 0.000 0.940 29 K CA -0.756 55.518 56.287 -0.022 0.000 0.811 29 K CB 1.461 33.946 32.500 -0.026 0.000 1.120 29 K HN 0.402 nan 8.250 nan 0.000 0.428 30 D N 2.327 122.719 120.400 -0.013 0.000 2.371 30 D HA 0.004 4.644 4.640 -0.001 0.000 0.256 30 D C 0.733 177.029 176.300 -0.005 0.000 1.193 30 D CA 0.173 54.168 54.000 -0.008 0.000 0.881 30 D CB 1.386 42.187 40.800 0.002 0.000 1.143 30 D HN 0.345 nan 8.370 nan 0.000 0.473 31 V N 0.221 120.127 119.914 -0.014 0.000 3.380 31 V HA 0.581 4.700 4.120 -0.001 0.000 0.307 31 V C 0.794 176.872 176.094 -0.026 0.000 1.434 31 V CA 0.536 62.824 62.300 -0.021 0.000 1.075 31 V CB 0.055 31.843 31.823 -0.059 0.000 0.954 31 V HN 0.714 nan 8.190 nan 0.000 0.444 32 G N 0.834 109.635 108.800 0.002 0.000 2.306 32 G HA2 0.311 4.271 3.960 -0.001 0.000 0.262 32 G HA3 0.311 4.271 3.960 -0.001 0.000 0.262 32 G C -0.281 174.633 174.900 0.024 0.000 1.263 32 G CA 0.281 45.392 45.100 0.019 0.000 1.088 32 G HN 1.408 nan 8.290 nan 0.000 0.489 33 T N -3.261 111.320 114.554 0.045 0.000 2.887 33 T HA 0.789 5.139 4.350 -0.001 0.000 0.292 33 T C -1.112 173.630 174.700 0.070 0.000 1.087 33 T CA -0.328 61.804 62.100 0.054 0.000 1.009 33 T CB 2.141 71.043 68.868 0.056 0.000 1.203 33 T HN 1.596 nan 8.240 nan 0.000 0.518 34 V N 1.311 121.281 119.914 0.093 0.000 2.569 34 V HA 0.445 4.565 4.120 -0.001 0.000 0.301 34 V C -0.525 175.633 176.094 0.106 0.000 1.044 34 V CA -0.763 61.624 62.300 0.145 0.000 0.874 34 V CB 1.582 33.563 31.823 0.264 0.000 1.002 34 V HN 0.976 nan 8.190 nan 0.000 0.424 35 E N 4.751 124.999 120.200 0.079 0.000 2.216 35 E HA 0.594 4.944 4.350 -0.001 0.000 0.279 35 E C -1.020 175.553 176.600 -0.044 0.000 0.997 35 E CA -0.493 55.917 56.400 0.017 0.000 0.817 35 E CB 2.265 31.971 29.700 0.011 0.000 1.096 35 E HN 0.539 nan 8.360 nan 0.000 0.393 36 I N 2.529 123.022 120.570 -0.129 0.000 2.378 36 I HA 0.290 4.460 4.170 -0.001 0.000 0.291 36 I C 0.075 176.076 176.117 -0.193 0.000 0.992 36 I CA -0.484 60.631 61.300 -0.308 0.000 1.154 36 I CB 1.611 39.348 38.000 -0.439 0.000 1.315 36 I HN 0.508 nan 8.210 nan 0.000 0.448 37 T N 0.953 115.401 114.554 -0.178 0.000 2.883 37 T HA 0.510 4.859 4.350 -0.001 0.000 0.296 37 T C -0.684 173.972 174.700 -0.073 0.000 1.117 37 T CA -1.062 60.984 62.100 -0.089 0.000 1.006 37 T CB 1.927 70.771 68.868 -0.039 0.000 1.191 37 T HN 0.457 nan 8.240 nan 0.000 0.508 38 E N 1.180 121.359 120.200 -0.034 0.000 2.174 38 E HA 0.539 4.889 4.350 -0.001 0.000 0.282 38 E C -0.110 176.498 176.600 0.013 0.000 0.992 38 E CA -0.708 55.687 56.400 -0.010 0.000 0.803 38 E CB 1.375 31.069 29.700 -0.009 0.000 1.090 38 E HN 0.767 nan 8.360 nan 0.000 0.396 39 S N 1.219 116.943 115.700 0.040 0.000 2.689 39 S HA 0.556 5.025 4.470 -0.001 0.000 0.306 39 S C 0.873 175.486 174.600 0.022 0.000 1.104 39 S CA -0.365 57.873 58.200 0.063 0.000 0.973 39 S CB 1.666 64.944 63.200 0.130 0.000 1.121 39 S HN 0.501 nan 8.310 nan 0.000 0.523 40 A N -0.180 122.628 122.820 -0.019 0.000 2.178 40 A HA 0.104 4.424 4.320 -0.001 0.000 0.218 40 A C 0.731 178.011 177.584 -0.505 0.000 1.157 40 A CA 0.963 52.843 52.037 -0.262 0.000 0.689 40 A CB -0.908 17.880 19.000 -0.354 0.000 0.787 40 A HN 0.845 nan 8.150 nan 0.000 0.465 41 Y N -1.271 119.056 120.300 0.046 0.000 2.641 41 Y HA 0.465 5.015 4.550 -0.001 0.000 0.248 41 Y C 1.111 177.057 175.900 0.076 0.000 1.170 41 Y CA 0.095 58.228 58.100 0.056 0.000 1.201 41 Y CB 0.478 38.971 38.460 0.054 0.000 1.232 41 Y HN 0.440 nan 8.280 nan 0.000 0.537 42 G N -0.116 108.777 108.800 0.155 0.000 2.353 42 G HA2 -0.020 3.939 3.960 -0.001 0.000 0.424 42 G HA3 -0.020 3.939 3.960 -0.001 0.000 0.424 42 G C -1.464 173.521 174.900 0.142 0.000 1.320 42 G CA -1.322 43.870 45.100 0.154 0.000 0.995 42 G HN -0.001 nan 8.290 nan 0.000 0.580 43 L N 0.152 121.468 121.223 0.155 0.000 2.410 43 L HA 0.456 4.796 4.340 -0.001 0.000 0.273 43 L C 0.487 177.443 176.870 0.145 0.000 1.152 43 L CA -0.615 54.272 54.840 0.079 0.000 0.855 43 L CB 1.021 43.096 42.059 0.027 0.000 1.129 43 L HN 0.368 nan 8.230 nan 0.000 0.463 44 V N 3.916 123.839 119.914 0.015 0.000 2.435 44 V HA 0.342 4.462 4.120 -0.001 0.000 0.290 44 V C -0.409 175.678 176.094 -0.013 0.000 1.030 44 V CA -0.378 61.998 62.300 0.127 0.000 0.881 44 V CB 1.488 33.375 31.823 0.106 0.000 0.983 44 V HN 0.342 nan 8.190 nan 0.000 0.445 45 F N 2.150 122.196 119.950 0.161 0.000 2.347 45 F HA 0.467 4.994 4.527 -0.001 0.000 0.366 45 F C 0.699 176.614 175.800 0.193 0.000 1.107 45 F CA -0.494 57.626 58.000 0.201 0.000 1.058 45 F CB 1.584 40.770 39.000 0.310 0.000 1.236 45 F HN 0.327 nan 8.300 nan 0.000 0.456 46 T N 5.756 120.455 114.554 0.241 0.000 2.801 46 T HA 0.354 4.703 4.350 -0.001 0.000 0.306 46 T C -2.574 172.217 174.700 0.151 0.000 1.020 46 T CA -1.404 60.799 62.100 0.172 0.000 0.948 46 T CB 1.138 70.071 68.868 0.109 0.000 0.962 46 T HN 0.213 nan 8.240 nan 0.000 0.465 47 P HA 0.379 nan 4.420 nan 0.000 0.283 47 P C -0.942 176.390 177.300 0.053 0.000 1.271 47 P CA -0.602 62.531 63.100 0.055 0.000 0.841 47 P CB 1.139 32.808 31.700 -0.051 0.000 1.122 48 H N 0.364 119.374 119.070 -0.101 0.000 2.696 48 H HA 0.470 5.026 4.556 -0.001 0.000 0.221 48 H C -1.219 173.932 175.328 -0.295 0.000 1.399 48 H CA -0.182 55.761 56.048 -0.174 0.000 1.408 48 H CB -0.820 28.894 29.762 -0.080 0.000 1.853 48 H HN 0.132 nan 8.280 nan 0.000 0.546 49 L N 2.291 123.189 121.223 -0.542 0.000 2.334 49 L HA 0.559 4.899 4.340 -0.001 0.000 0.273 49 L C -0.225 176.205 176.870 -0.733 0.000 1.013 49 L CA -0.957 53.596 54.840 -0.477 0.000 0.816 49 L CB 1.639 43.527 42.059 -0.285 0.000 1.278 49 L HN 0.478 nan 8.230 nan 0.000 0.431 50 H N 0.627 119.590 119.070 -0.180 0.000 2.895 50 H HA 0.365 4.921 4.556 -0.001 0.000 0.373 50 H C 0.421 175.669 175.328 -0.134 0.000 1.174 50 H CA -0.339 55.608 56.048 -0.168 0.000 1.144 50 H CB 2.270 31.942 29.762 -0.149 0.000 1.793 50 H HN 0.752 nan 8.280 nan 0.000 0.551 51 G N 1.713 110.518 108.800 0.009 0.000 2.160 51 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.244 51 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.244 51 G C -0.182 174.672 174.900 -0.077 0.000 1.022 51 G CA 0.260 45.337 45.100 -0.038 0.000 0.741 51 G HN 0.363 nan 8.290 nan 0.000 0.508 52 L N -0.175 120.978 121.223 -0.117 0.000 2.358 52 L HA 0.801 5.141 4.340 -0.001 0.000 0.268 52 L C 1.144 177.932 176.870 -0.136 0.000 1.032 52 L CA -0.780 53.962 54.840 -0.163 0.000 0.805 52 L CB 1.484 43.391 42.059 -0.253 0.000 1.253 52 L HN 0.277 nan 8.230 nan 0.000 0.452 53 A N 1.093 123.835 122.820 -0.130 0.000 2.488 53 A HA 0.341 4.661 4.320 -0.001 0.000 0.249 53 A C -0.198 177.420 177.584 0.057 0.000 1.083 53 A CA -0.401 51.625 52.037 -0.019 0.000 0.768 53 A CB 0.135 19.166 19.000 0.052 0.000 1.017 53 A HN 0.682 nan 8.150 nan 0.000 0.496 54 Q N 2.068 121.897 119.800 0.049 0.000 2.454 54 Q HA 0.567 4.907 4.340 -0.001 0.000 0.247 54 Q C 0.467 176.531 176.000 0.107 0.000 1.028 54 Q CA 0.202 56.027 55.803 0.036 0.000 0.910 54 Q CB 0.541 29.286 28.738 0.012 0.000 1.276 54 Q HN 2.182 nan 8.270 nan 0.000 0.489 55 G N -0.230 108.585 108.800 0.025 0.000 2.331 55 G HA2 0.073 4.033 3.960 -0.001 0.000 0.479 55 G HA3 0.073 4.033 3.960 -0.001 0.000 0.479 55 G C -1.939 172.924 174.900 -0.063 0.000 1.262 55 G CA -0.606 44.486 45.100 -0.014 0.000 1.029 55 G HN 0.780 nan 8.290 nan 0.000 0.487 56 L N 1.043 122.186 121.223 -0.134 0.000 2.275 56 L HA 0.807 5.147 4.340 -0.001 0.000 0.288 56 L C -0.160 176.512 176.870 -0.329 0.000 1.046 56 L CA -0.525 54.282 54.840 -0.055 0.000 0.805 56 L CB 0.801 42.885 42.059 0.041 0.000 1.193 56 L HN 0.665 nan 8.230 nan 0.000 0.426 57 H N 2.328 121.408 119.070 0.016 0.000 2.572 57 H HA 0.605 5.161 4.556 -0.001 0.000 0.359 57 H C 0.240 175.574 175.328 0.010 0.000 1.134 57 H CA -0.313 55.737 56.048 0.004 0.000 1.187 57 H CB 1.585 31.324 29.762 -0.037 0.000 1.597 57 H HN 0.787 nan 8.280 nan 0.000 0.524 58 G N 1.374 110.257 108.800 0.139 0.000 2.353 58 G HA2 0.206 4.165 3.960 -0.001 0.000 0.239 58 G HA3 0.206 4.165 3.960 -0.001 0.000 0.239 58 G C -1.052 173.813 174.900 -0.058 0.000 1.295 58 G CA 0.166 45.272 45.100 0.009 0.000 0.884 58 G HN 0.384 nan 8.290 nan 0.000 0.537 59 F N 3.228 122.864 119.950 -0.523 0.000 2.577 59 F HA 0.499 5.026 4.527 -0.001 0.000 0.344 59 F C -0.415 175.075 175.800 -0.516 0.000 1.145 59 F CA -1.347 56.407 58.000 -0.409 0.000 0.996 59 F CB 1.014 39.911 39.000 -0.172 0.000 1.248 59 F HN 0.668 nan 8.300 nan 0.000 0.447 60 H N 4.219 123.273 119.070 -0.026 0.000 2.985 60 H HA 0.606 5.161 4.556 -0.001 0.000 0.360 60 H C -0.960 174.308 175.328 -0.099 0.000 1.221 60 H CA -1.134 54.807 56.048 -0.177 0.000 1.121 60 H CB 1.868 31.448 29.762 -0.302 0.000 1.854 60 H HN 0.352 nan 8.280 nan 0.000 0.551 61 I N 2.314 122.914 120.570 0.050 0.000 2.331 61 I HA 0.177 4.347 4.170 -0.001 0.000 0.292 61 I C 0.058 176.283 176.117 0.179 0.000 0.998 61 I CA -0.217 61.138 61.300 0.091 0.000 1.267 61 I CB 0.498 38.544 38.000 0.077 0.000 1.386 61 I HN 0.480 nan 8.210 nan 0.000 0.476 62 H N 3.813 122.903 119.070 0.034 0.000 2.544 62 H HA 0.132 4.688 4.556 -0.001 0.000 0.342 62 H C 0.275 175.646 175.328 0.073 0.000 1.185 62 H CA -0.690 55.408 56.048 0.084 0.000 1.264 62 H CB 2.005 31.824 29.762 0.095 0.000 1.607 62 H HN 0.503 nan 8.280 nan 0.000 0.550 63 Q N 1.173 121.096 119.800 0.206 0.000 1.975 63 Q HA -0.122 4.217 4.340 -0.001 0.000 0.205 63 Q C -0.157 175.984 176.000 0.235 0.000 0.990 63 Q CA 1.473 57.408 55.803 0.219 0.000 0.845 63 Q CB -0.131 28.722 28.738 0.192 0.000 0.913 63 Q HN 0.523 nan 8.270 nan 0.000 0.420 64 N N 1.627 120.420 118.700 0.154 0.000 2.529 64 N HA 0.144 4.883 4.740 -0.001 0.000 0.278 64 N C -2.435 173.101 175.510 0.042 0.000 1.146 64 N CA -1.191 51.908 53.050 0.082 0.000 0.980 64 N CB 0.597 39.121 38.487 0.063 0.000 1.124 64 N HN 0.231 nan 8.380 nan 0.000 0.458 65 P HA 0.084 nan 4.420 nan 0.000 0.220 65 P C -0.713 176.573 177.300 -0.024 0.000 1.806 65 P CA 0.097 63.171 63.100 -0.043 0.000 0.976 65 P CB 0.041 31.686 31.700 -0.093 0.000 1.952 66 S N 0.313 116.009 115.700 -0.007 0.000 2.537 66 S HA 0.391 4.860 4.470 -0.001 0.000 0.270 66 S C -0.154 174.437 174.600 -0.016 0.000 1.142 66 S CA -0.398 57.795 58.200 -0.011 0.000 0.870 66 S CB 0.827 64.025 63.200 -0.004 0.000 1.112 66 S HN 0.222 nan 8.310 nan 0.000 0.466 67 c N 2.712 121.298 118.600 -0.025 0.000 3.115 67 c HA 0.436 5.006 4.570 -0.001 0.000 0.277 67 c C 0.187 174.257 174.090 -0.034 0.000 1.460 67 c CA -0.507 55.798 56.329 -0.040 0.000 1.789 67 c CB -0.998 41.486 42.510 -0.044 0.000 2.674 67 c HN 0.723 nan 8.230 nan 0.000 0.582 68 E N 3.467 123.654 120.200 -0.022 0.000 2.373 68 E HA 0.201 4.550 4.350 -0.001 0.000 0.267 68 E C -2.158 174.432 176.600 -0.016 0.000 1.032 68 E CA -1.332 55.057 56.400 -0.017 0.000 0.889 68 E CB 0.516 30.210 29.700 -0.011 0.000 0.984 68 E HN 0.317 nan 8.360 nan 0.000 0.425 69 P HA 0.236 nan 4.420 nan 0.000 0.278 69 P C -0.533 176.764 177.300 -0.005 0.000 1.258 69 P CA -0.520 62.573 63.100 -0.012 0.000 0.811 69 P CB 1.070 32.762 31.700 -0.013 0.000 1.063 70 K N 0.606 121.005 120.400 -0.001 0.000 2.422 70 K HA 0.330 4.649 4.320 -0.001 0.000 0.251 70 K C -0.353 176.248 176.600 0.003 0.000 0.933 70 K CA -0.829 55.460 56.287 0.003 0.000 0.798 70 K CB 2.129 34.634 32.500 0.008 0.000 1.238 70 K HN 0.504 nan 8.250 nan 0.000 0.428 71 E N 2.131 122.333 120.200 0.002 0.000 2.316 71 E HA 0.087 4.436 4.350 -0.001 0.000 0.275 71 E C -0.877 175.726 176.600 0.004 0.000 1.029 71 E CA -0.065 56.336 56.400 0.002 0.000 0.871 71 E CB 0.757 30.458 29.700 0.001 0.000 1.022 71 E HN 0.312 nan 8.360 nan 0.000 0.418 72 K N 4.377 124.779 120.400 0.004 0.000 2.613 72 K HA 0.124 4.444 4.320 -0.001 0.000 0.248 72 K C -1.359 175.243 176.600 0.004 0.000 0.959 72 K CA -0.496 55.794 56.287 0.005 0.000 0.855 72 K CB 0.757 33.261 32.500 0.007 0.000 1.143 72 K HN 0.535 nan 8.250 nan 0.000 0.437 73 D N 3.495 123.897 120.400 0.003 0.000 2.699 73 D HA -0.189 4.450 4.640 -0.001 0.000 0.239 73 D C 0.731 177.032 176.300 0.002 0.000 1.136 73 D CA 2.054 56.055 54.000 0.003 0.000 0.668 73 D CB -1.182 39.620 40.800 0.003 0.000 1.060 73 D HN 1.092 nan 8.370 nan 0.000 0.429 74 G N -0.776 108.025 108.800 0.002 0.000 2.258 74 G HA2 -0.333 3.626 3.960 -0.001 0.000 0.233 74 G HA3 -0.333 3.626 3.960 -0.001 0.000 0.233 74 G C 0.217 175.117 174.900 0.001 0.000 1.006 74 G CA 0.693 45.794 45.100 0.001 0.000 0.620 74 G HN 0.795 nan 8.290 nan 0.000 0.511 75 K N 0.192 120.592 120.400 0.001 0.000 2.375 75 K HA 0.828 5.147 4.320 -0.001 0.000 0.249 75 K C -0.145 176.455 176.600 0.000 0.000 0.942 75 K CA -1.225 55.062 56.287 0.000 0.000 0.806 75 K CB 2.076 34.576 32.500 0.001 0.000 1.227 75 K HN 0.116 nan 8.250 nan 0.000 0.430 76 L N 2.117 123.340 121.223 -0.001 0.000 2.380 76 L HA 0.297 4.636 4.340 -0.001 0.000 0.273 76 L C -0.542 176.327 176.870 -0.002 0.000 1.138 76 L CA -1.054 53.785 54.840 -0.002 0.000 0.832 76 L CB 1.173 43.229 42.059 -0.005 0.000 1.124 76 L HN 0.413 nan 8.230 nan 0.000 0.454 77 V N 2.992 122.905 119.914 -0.001 0.000 2.384 77 V HA 0.397 4.516 4.120 -0.001 0.000 0.287 77 V C 0.570 176.660 176.094 -0.007 0.000 1.020 77 V CA -0.856 61.444 62.300 -0.000 0.000 0.850 77 V CB 1.503 33.330 31.823 0.007 0.000 0.987 77 V HN 0.902 nan 8.190 nan 0.000 0.436 78 A N 3.849 126.661 122.820 -0.014 0.000 2.567 78 A HA 0.471 4.790 4.320 -0.001 0.000 0.240 78 A C 1.595 179.156 177.584 -0.039 0.000 1.053 78 A CA 0.753 52.773 52.037 -0.028 0.000 0.755 78 A CB -0.487 18.492 19.000 -0.036 0.000 0.978 78 A HN 2.254 nan 8.150 nan 0.000 0.507 79 G N 1.377 110.149 108.800 -0.047 0.000 2.175 79 G HA2 -0.291 3.669 3.960 -0.001 0.000 0.265 79 G HA3 -0.291 3.669 3.960 -0.001 0.000 0.265 79 G C 0.761 175.641 174.900 -0.034 0.000 0.979 79 G CA 0.647 45.709 45.100 -0.063 0.000 0.663 79 G HN 0.826 nan 8.290 nan 0.000 0.533 80 L N 0.196 121.415 121.223 -0.006 0.000 2.265 80 L HA -0.000 4.339 4.340 -0.001 0.000 0.215 80 L C 2.911 179.798 176.870 0.028 0.000 1.117 80 L CA 1.370 56.222 54.840 0.021 0.000 0.782 80 L CB -0.593 41.478 42.059 0.021 0.000 0.914 80 L HN 0.388 nan 8.230 nan 0.000 0.441 81 G N -0.578 108.229 108.800 0.012 0.000 2.559 81 G HA2 -0.099 3.861 3.960 -0.001 0.000 0.216 81 G HA3 -0.099 3.861 3.960 -0.001 0.000 0.216 81 G C 1.596 176.515 174.900 0.031 0.000 1.126 81 G CA 0.655 45.765 45.100 0.017 0.000 0.778 81 G HN 0.466 nan 8.290 nan 0.000 0.543 82 A N -0.351 122.491 122.820 0.036 0.000 2.169 82 A HA 0.515 4.835 4.320 -0.001 0.000 0.212 82 A C 1.740 179.423 177.584 0.164 0.000 1.153 82 A CA 1.359 53.439 52.037 0.071 0.000 0.756 82 A CB -0.476 18.521 19.000 -0.005 0.000 0.813 82 A HN 1.676 nan 8.150 nan 0.000 0.471 83 G N -1.836 107.056 108.800 0.153 0.000 2.642 83 G HA2 0.206 4.166 3.960 -0.001 0.000 0.231 83 G HA3 0.206 4.166 3.960 -0.001 0.000 0.231 83 G C 0.520 175.567 174.900 0.245 0.000 1.338 83 G CA -0.249 44.945 45.100 0.156 0.000 0.883 83 G HN 1.367 nan 8.290 nan 0.000 0.570 84 G N -2.022 106.842 108.800 0.107 0.000 2.525 84 G HA2 0.590 4.550 3.960 -0.001 0.000 0.287 84 G HA3 0.590 4.550 3.960 -0.001 0.000 0.287 84 G C 0.100 174.884 174.900 -0.193 0.000 1.350 84 G CA -0.083 45.006 45.100 -0.018 0.000 1.039 84 G HN 0.896 nan 8.290 nan 0.000 0.513 85 H N -1.279 117.426 119.070 -0.608 0.000 2.897 85 H HA 0.003 4.559 4.556 -0.001 0.000 0.347 85 H C -0.490 174.639 175.328 -0.332 0.000 1.068 85 H CA -0.566 55.089 56.048 -0.655 0.000 1.426 85 H CB 1.009 30.309 29.762 -0.771 0.000 1.410 85 H HN 0.449 nan 8.280 nan 0.000 0.597 86 W N 4.375 125.526 121.300 -0.249 0.000 2.469 86 W HA 0.006 4.666 4.660 -0.000 0.000 0.321 86 W C -0.367 176.060 176.519 -0.154 0.000 1.415 86 W CA -0.469 56.748 57.345 -0.213 0.000 1.308 86 W CB -0.001 29.279 29.460 -0.299 0.000 1.368 86 W HN 0.535 nan 8.180 nan 0.000 0.546 87 D N 8.436 128.657 120.400 -0.299 0.000 2.656 87 D HA 0.213 4.853 4.640 -0.001 0.000 0.303 87 D C -1.259 174.846 176.300 -0.325 0.000 1.199 87 D CA -1.571 52.252 54.000 -0.296 0.000 0.797 87 D CB 0.886 41.620 40.800 -0.109 0.000 1.170 87 D HN 0.165 nan 8.370 nan 0.000 0.509 88 P HA -0.117 nan 4.420 nan 0.000 0.220 88 P C 0.848 178.033 177.300 -0.192 0.000 1.148 88 P CA 0.598 63.507 63.100 -0.318 0.000 0.803 88 P CB 0.458 31.911 31.700 -0.412 0.000 0.782 89 K N 0.141 120.411 120.400 -0.218 0.000 2.444 89 K HA 0.050 4.370 4.320 -0.001 0.000 0.193 89 K C 0.381 176.930 176.600 -0.085 0.000 1.024 89 K CA -0.128 56.082 56.287 -0.129 0.000 1.077 89 K CB -0.441 31.980 32.500 -0.132 0.000 0.833 89 K HN 0.305 nan 8.250 nan 0.000 0.517 90 E N 0.472 120.624 120.200 -0.079 0.000 2.228 90 E HA -0.215 4.135 4.350 -0.001 0.000 0.213 90 E C 0.573 177.158 176.600 -0.026 0.000 1.282 90 E CA 0.769 57.145 56.400 -0.039 0.000 0.707 90 E CB -1.721 27.962 29.700 -0.028 0.000 1.150 90 E HN 0.507 nan 8.360 nan 0.000 0.362 91 T N -2.052 112.487 114.554 -0.025 0.000 2.942 91 T HA -0.108 4.241 4.350 -0.001 0.000 0.265 91 T C 1.079 175.764 174.700 -0.025 0.000 1.062 91 T CA 0.679 62.756 62.100 -0.039 0.000 1.139 91 T CB 0.180 68.999 68.868 -0.082 0.000 0.883 91 T HN 0.246 nan 8.240 nan 0.000 0.468 92 K N 0.622 121.040 120.400 0.029 0.000 3.391 92 K HA -0.139 4.180 4.320 -0.001 0.000 0.307 92 K C -0.494 176.106 176.600 0.000 0.000 1.304 92 K CA 0.846 57.163 56.287 0.049 0.000 0.904 92 K CB -2.113 30.394 32.500 0.011 0.000 1.293 92 K HN 0.724 nan 8.250 nan 0.000 0.470 93 Q N -0.206 119.494 119.800 -0.166 0.000 2.372 93 Q HA 0.389 4.728 4.340 -0.001 0.000 0.273 93 Q C -0.819 174.708 176.000 -0.789 0.000 1.078 93 Q CA -0.898 54.719 55.803 -0.310 0.000 0.806 93 Q CB 2.164 30.779 28.738 -0.205 0.000 1.332 93 Q HN 0.218 nan 8.270 nan 0.000 0.435 94 H N 0.177 118.868 119.070 -0.632 0.000 2.527 94 H HA 0.656 5.212 4.556 -0.001 0.000 0.321 94 H C -0.358 174.761 175.328 -0.349 0.000 1.087 94 H CA 0.549 56.256 56.048 -0.567 0.000 1.337 94 H CB 0.862 30.472 29.762 -0.254 0.000 1.440 94 H HN 0.745 nan 8.280 nan 0.000 0.490 95 G N 2.956 111.273 108.800 -0.804 0.000 2.976 95 G HA2 0.199 4.158 3.960 -0.001 0.000 0.276 95 G HA3 0.199 4.158 3.960 -0.001 0.000 0.276 95 G C -1.481 173.020 174.900 -0.665 0.000 1.207 95 G CA -0.746 43.999 45.100 -0.591 0.000 0.803 95 G HN 0.493 nan 8.290 nan 0.000 0.572 96 Y N 0.394 120.352 120.300 -0.570 0.000 2.316 96 Y HA 0.358 4.907 4.550 -0.000 0.000 0.324 96 Y C -1.255 174.039 175.900 -1.011 0.000 1.267 96 Y CA -1.477 55.958 58.100 -1.108 0.000 1.311 96 Y CB 1.525 39.142 38.460 -1.405 0.000 1.267 96 Y HN 0.200 nan 8.280 nan 0.000 0.516 97 P HA -0.142 nan 4.420 nan 0.000 0.220 97 P C 0.115 177.262 177.300 -0.256 0.000 1.148 97 P CA 1.558 64.366 63.100 -0.487 0.000 0.803 97 P CB -0.021 31.479 31.700 -0.332 0.000 0.782 98 W N -1.984 119.311 121.300 -0.010 0.000 3.330 98 W HA 0.489 5.149 4.660 -0.001 0.000 0.348 98 W C 0.073 176.579 176.519 -0.021 0.000 1.205 98 W CA -0.527 56.807 57.345 -0.018 0.000 1.841 98 W CB -0.828 28.605 29.460 -0.046 0.000 1.084 98 W HN -0.218 nan 8.180 nan 0.000 0.665 99 S N 1.156 116.794 115.700 -0.103 0.000 2.454 99 S HA 0.171 4.640 4.470 -0.001 0.000 0.306 99 S C 0.735 175.304 174.600 -0.052 0.000 1.100 99 S CA -0.510 57.669 58.200 -0.033 0.000 1.087 99 S CB 0.986 64.159 63.200 -0.045 0.000 1.019 99 S HN 0.137 nan 8.310 nan 0.000 0.480 100 D N 3.766 124.153 120.400 -0.021 0.000 2.363 100 D HA 0.014 4.654 4.640 -0.001 0.000 0.226 100 D C 0.522 176.785 176.300 -0.061 0.000 1.020 100 D CA 0.623 54.601 54.000 -0.038 0.000 0.892 100 D CB -0.011 40.779 40.800 -0.016 0.000 0.900 100 D HN 0.667 nan 8.370 nan 0.000 0.531 101 N N -0.162 118.496 118.700 -0.069 0.000 2.230 101 N HA 0.162 4.901 4.740 -0.001 0.000 0.202 101 N C 0.201 175.620 175.510 -0.151 0.000 1.119 101 N CA -0.323 52.676 53.050 -0.085 0.000 0.851 101 N CB 0.883 39.336 38.487 -0.056 0.000 0.990 101 N HN -0.014 nan 8.380 nan 0.000 0.497 102 A N 0.230 122.938 122.820 -0.187 0.000 2.311 102 A HA 0.412 4.732 4.320 -0.001 0.000 0.334 102 A C -0.672 176.772 177.584 -0.234 0.000 1.139 102 A CA -0.568 51.290 52.037 -0.299 0.000 0.830 102 A CB 0.238 19.044 19.000 -0.325 0.000 1.234 102 A HN 0.305 nan 8.150 nan 0.000 0.483 103 H N 0.312 119.295 119.070 -0.145 0.000 3.038 103 H HA 0.016 4.572 4.556 -0.001 0.000 0.338 103 H C 0.964 176.177 175.328 -0.192 0.000 1.041 103 H CA -0.074 55.887 56.048 -0.146 0.000 1.394 103 H CB 0.441 30.178 29.762 -0.041 0.000 1.357 103 H HN 0.549 nan 8.280 nan 0.000 0.600 104 L N 3.081 124.189 121.223 -0.192 0.000 2.265 104 L HA -0.036 4.303 4.340 -0.001 0.000 0.215 104 L C 2.240 179.052 176.870 -0.098 0.000 1.117 104 L CA 1.781 56.452 54.840 -0.282 0.000 0.782 104 L CB -0.504 41.166 42.059 -0.649 0.000 0.914 104 L HN 0.858 nan 8.230 nan 0.000 0.441 105 G N -1.768 107.044 108.800 0.020 0.000 2.920 105 G HA2 -0.087 3.873 3.960 -0.001 0.000 0.208 105 G HA3 -0.087 3.873 3.960 -0.001 0.000 0.208 105 G C 0.019 174.957 174.900 0.064 0.000 1.159 105 G CA -0.183 45.030 45.100 0.187 0.000 0.784 105 G HN 0.286 nan 8.290 nan 0.000 0.535 106 D N 1.115 121.540 120.400 0.043 0.000 2.344 106 D HA 0.323 4.963 4.640 -0.001 0.000 0.253 106 D C 0.538 176.828 176.300 -0.017 0.000 1.255 106 D CA 0.270 54.301 54.000 0.052 0.000 0.894 106 D CB 1.251 42.001 40.800 -0.083 0.000 1.067 106 D HN 0.131 nan 8.370 nan 0.000 0.492 107 L N 3.089 124.304 121.223 -0.014 0.000 2.331 107 L HA 0.521 4.861 4.340 -0.001 0.000 0.268 107 L C -2.164 174.769 176.870 0.105 0.000 1.015 107 L CA -2.292 52.487 54.840 -0.101 0.000 0.807 107 L CB 0.885 42.657 42.059 -0.478 0.000 1.293 107 L HN 0.014 nan 8.230 nan 0.000 0.451 108 P HA 0.085 nan 4.420 nan 0.000 0.272 108 P C -0.788 176.709 177.300 0.329 0.000 1.223 108 P CA -0.239 63.030 63.100 0.282 0.000 0.784 108 P CB 0.628 32.502 31.700 0.290 0.000 0.923 109 A N 2.668 125.673 122.820 0.308 0.000 2.498 109 A HA 0.190 4.510 4.320 -0.001 0.000 0.239 109 A C -0.248 177.435 177.584 0.165 0.000 1.068 109 A CA 0.139 52.302 52.037 0.209 0.000 0.766 109 A CB -0.556 18.535 19.000 0.152 0.000 1.003 109 A HN 0.550 nan 8.150 nan 0.000 0.497 110 L N 2.497 123.748 121.223 0.047 0.000 2.275 110 L HA 0.540 4.879 4.340 -0.001 0.000 0.288 110 L C -0.559 176.357 176.870 0.078 0.000 1.046 110 L CA -0.231 54.555 54.840 -0.089 0.000 0.805 110 L CB 0.757 42.500 42.059 -0.527 0.000 1.193 110 L HN 0.594 nan 8.230 nan 0.000 0.426 111 F N 6.032 125.968 119.950 -0.023 0.000 2.411 111 F HA 0.561 5.088 4.527 -0.001 0.000 0.350 111 F C -0.696 175.111 175.800 0.012 0.000 1.114 111 F CA -0.576 57.435 58.000 0.019 0.000 1.135 111 F CB 0.973 39.989 39.000 0.026 0.000 1.120 111 F HN 0.153 nan 8.300 nan 0.000 0.495 112 V N 6.582 126.039 119.914 -0.761 0.000 2.357 112 V HA 0.232 4.351 4.120 -0.001 0.000 0.284 112 V C 0.256 175.698 176.094 -1.087 0.000 1.018 112 V CA -0.867 61.009 62.300 -0.707 0.000 0.841 112 V CB 1.039 32.700 31.823 -0.271 0.000 0.991 112 V HN 0.675 nan 8.190 nan 0.000 0.437 113 E N 3.381 123.033 120.200 -0.914 0.000 2.447 113 E HA -0.028 4.322 4.350 -0.001 0.000 0.259 113 E C 1.408 177.904 176.600 -0.173 0.000 1.196 113 E CA 0.016 56.152 56.400 -0.440 0.000 0.995 113 E CB 0.377 30.008 29.700 -0.116 0.000 0.974 113 E HN 0.843 nan 8.360 nan 0.000 0.465 114 H N 1.430 120.482 119.070 -0.030 0.000 2.518 114 H HA -0.123 4.432 4.556 -0.001 0.000 0.289 114 H C 0.438 175.755 175.328 -0.018 0.000 1.051 114 H CA 1.532 57.578 56.048 -0.003 0.000 1.280 114 H CB 0.101 29.888 29.762 0.041 0.000 1.380 114 H HN 0.314 nan 8.280 nan 0.000 0.566 115 D N -0.701 119.355 120.400 -0.573 0.000 2.328 115 D HA 0.132 4.772 4.640 -0.001 0.000 0.221 115 D C 1.578 177.755 176.300 -0.205 0.000 1.072 115 D CA 0.426 54.166 54.000 -0.434 0.000 0.850 115 D CB -0.365 40.172 40.800 -0.438 0.000 0.922 115 D HN 0.525 nan 8.370 nan 0.000 0.516 116 G N -0.522 108.173 108.800 -0.175 0.000 2.179 116 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.260 116 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.260 116 G C 0.216 175.034 174.900 -0.137 0.000 0.977 116 G CA 0.289 45.308 45.100 -0.135 0.000 0.641 116 G HN 0.432 nan 8.290 nan 0.000 0.533 117 S N 0.014 115.627 115.700 -0.144 0.000 2.578 117 S HA 0.793 5.263 4.470 -0.001 0.000 0.283 117 S C 0.262 174.700 174.600 -0.269 0.000 1.195 117 S CA 0.230 58.332 58.200 -0.164 0.000 1.050 117 S CB 1.921 65.109 63.200 -0.020 0.000 1.012 117 S HN 1.596 nan 8.310 nan 0.000 0.511 118 A N 1.598 124.224 122.820 -0.324 0.000 2.332 118 A HA 0.636 4.956 4.320 -0.001 0.000 0.300 118 A C 0.549 178.012 177.584 -0.201 0.000 1.153 118 A CA -0.643 51.237 52.037 -0.262 0.000 0.764 118 A CB 0.486 19.319 19.000 -0.278 0.000 1.174 118 A HN 0.867 nan 8.150 nan 0.000 0.467 119 T N -1.542 112.968 114.554 -0.074 0.000 3.130 119 T HA 0.178 4.528 4.350 -0.001 0.000 0.288 119 T C 0.091 174.838 174.700 0.077 0.000 0.936 119 T CA -0.099 62.006 62.100 0.008 0.000 0.897 119 T CB -0.538 68.355 68.868 0.043 0.000 1.178 119 T HN 0.477 nan 8.240 nan 0.000 0.543 120 N N 4.229 122.990 118.700 0.102 0.000 2.420 120 N HA 0.385 5.124 4.740 -0.001 0.000 0.249 120 N C -2.515 173.073 175.510 0.130 0.000 1.033 120 N CA -1.692 51.439 53.050 0.136 0.000 0.944 120 N CB 1.089 39.695 38.487 0.198 0.000 1.113 120 N HN 0.172 nan 8.380 nan 0.000 0.502 121 P HA 0.106 nan 4.420 nan 0.000 0.274 121 P C -0.795 176.630 177.300 0.208 0.000 1.237 121 P CA -0.397 62.810 63.100 0.180 0.000 0.793 121 P CB 1.032 32.827 31.700 0.158 0.000 0.977 122 V N -0.467 119.620 119.914 0.289 0.000 3.102 122 V HA 0.694 4.813 4.120 -0.001 0.000 0.312 122 V C -0.855 175.448 176.094 0.348 0.000 1.135 122 V CA -1.225 61.252 62.300 0.295 0.000 1.022 122 V CB 1.809 33.820 31.823 0.313 0.000 1.056 122 V HN 0.434 nan 8.190 nan 0.000 0.436 123 L N 2.425 123.828 121.223 0.300 0.000 2.346 123 L HA 0.951 5.290 4.340 -0.001 0.000 0.276 123 L C 0.108 177.156 176.870 0.296 0.000 1.006 123 L CA -0.334 54.691 54.840 0.309 0.000 0.817 123 L CB 1.645 43.847 42.059 0.237 0.000 1.272 123 L HN 1.158 nan 8.230 nan 0.000 0.421 124 A N 6.638 129.655 122.820 0.329 0.000 2.511 124 A HA 0.573 4.892 4.320 -0.001 0.000 0.340 124 A C -1.921 175.805 177.584 0.237 0.000 1.396 124 A CA -1.203 50.985 52.037 0.252 0.000 0.887 124 A CB 0.001 19.175 19.000 0.289 0.000 1.145 124 A HN 0.696 nan 8.150 nan 0.000 0.497 125 P HA -0.183 nan 4.420 nan 0.000 0.221 125 P C 0.928 178.322 177.300 0.156 0.000 1.145 125 P CA 1.044 64.264 63.100 0.201 0.000 0.795 125 P CB 0.234 32.064 31.700 0.218 0.000 0.775 126 R N -0.976 119.602 120.500 0.131 0.000 2.297 126 R HA 0.223 4.562 4.340 -0.001 0.000 0.197 126 R C 0.825 177.185 176.300 0.100 0.000 0.943 126 R CA 0.064 56.217 56.100 0.090 0.000 1.038 126 R CB -0.124 30.201 30.300 0.043 0.000 0.957 126 R HN 0.268 nan 8.270 nan 0.000 0.484 127 L N 1.113 122.425 121.223 0.148 0.000 2.307 127 L HA 0.277 4.617 4.340 -0.001 0.000 0.284 127 L C 0.740 177.695 176.870 0.142 0.000 1.023 127 L CA -0.489 54.457 54.840 0.177 0.000 0.810 127 L CB 1.568 43.786 42.059 0.265 0.000 1.231 127 L HN -0.134 nan 8.230 nan 0.000 0.423 128 K N 1.095 121.563 120.400 0.113 0.000 2.367 128 K HA 0.275 4.595 4.320 -0.001 0.000 0.198 128 K C 0.033 176.667 176.600 0.057 0.000 1.132 128 K CA 0.335 56.668 56.287 0.076 0.000 0.941 128 K CB 0.671 33.205 32.500 0.056 0.000 1.052 128 K HN 0.320 nan 8.250 nan 0.000 0.507 129 K N 1.362 121.802 120.400 0.068 0.000 2.259 129 K HA 0.366 4.685 4.320 -0.001 0.000 0.249 129 K C 1.353 177.977 176.600 0.040 0.000 0.942 129 K CA -0.395 55.919 56.287 0.045 0.000 0.816 129 K CB 2.022 34.550 32.500 0.047 0.000 1.155 129 K HN -0.144 nan 8.250 nan 0.000 0.428 130 L N 0.790 122.017 121.223 0.007 0.000 2.042 130 L HA -0.226 4.114 4.340 -0.001 0.000 0.210 130 L C 1.422 178.292 176.870 0.000 0.000 1.076 130 L CA 1.364 56.195 54.840 -0.015 0.000 0.749 130 L CB -0.134 41.906 42.059 -0.033 0.000 0.893 130 L HN 0.603 nan 8.230 nan 0.000 0.432 131 D N 0.023 120.430 120.400 0.012 0.000 2.182 131 D HA -0.191 4.449 4.640 -0.001 0.000 0.201 131 D C 2.020 178.342 176.300 0.037 0.000 0.986 131 D CA 1.026 55.033 54.000 0.013 0.000 0.847 131 D CB 0.001 40.811 40.800 0.017 0.000 0.942 131 D HN 0.445 nan 8.370 nan 0.000 0.467 132 E N 0.164 120.414 120.200 0.085 0.000 2.097 132 E HA -0.167 4.182 4.350 -0.001 0.000 0.196 132 E C 2.223 178.884 176.600 0.101 0.000 1.000 132 E CA 1.359 57.861 56.400 0.170 0.000 0.804 132 E CB 0.084 29.936 29.700 0.253 0.000 0.740 132 E HN 0.278 nan 8.360 nan 0.000 0.454 133 V N -0.977 118.953 119.914 0.026 0.000 3.541 133 V HA 0.057 4.177 4.120 -0.001 0.000 0.267 133 V C 0.644 176.702 176.094 -0.059 0.000 1.213 133 V CA 0.245 62.498 62.300 -0.079 0.000 1.149 133 V CB -0.391 31.439 31.823 0.013 0.000 0.822 133 V HN -0.021 nan 8.190 nan 0.000 0.462 134 K N 1.502 121.850 120.400 -0.086 0.000 2.382 134 K HA 0.461 4.781 4.320 -0.001 0.000 0.275 134 K C 1.134 177.532 176.600 -0.336 0.000 1.009 134 K CA 0.702 56.901 56.287 -0.146 0.000 0.970 134 K CB 0.536 32.977 32.500 -0.100 0.000 0.934 134 K HN 0.599 nan 8.250 nan 0.000 0.479 135 G N 1.899 110.497 108.800 -0.337 0.000 2.132 135 G HA2 -0.226 3.734 3.960 -0.001 0.000 0.228 135 G HA3 -0.226 3.734 3.960 -0.001 0.000 0.228 135 G C -0.465 173.994 174.900 -0.735 0.000 1.000 135 G CA 0.121 44.937 45.100 -0.474 0.000 0.693 135 G HN 0.798 nan 8.290 nan 0.000 0.515 136 H N -0.762 118.185 119.070 -0.204 0.000 3.048 136 H HA 0.803 5.359 4.556 -0.001 0.000 0.296 136 H C 0.148 175.404 175.328 -0.120 0.000 1.508 136 H CA -0.273 55.641 56.048 -0.222 0.000 1.250 136 H CB 1.595 31.084 29.762 -0.456 0.000 1.896 136 H HN 0.513 nan 8.280 nan 0.000 0.604 137 S N 0.578 116.327 115.700 0.082 0.000 2.568 137 S HA 0.541 5.010 4.470 -0.001 0.000 0.293 137 S C -1.485 173.145 174.600 0.050 0.000 1.089 137 S CA -0.855 57.371 58.200 0.044 0.000 0.945 137 S CB 1.827 65.044 63.200 0.028 0.000 1.077 137 S HN 0.421 nan 8.310 nan 0.000 0.485 138 L N 2.366 123.606 121.223 0.028 0.000 2.280 138 L HA 0.743 5.082 4.340 -0.001 0.000 0.287 138 L C -0.791 176.085 176.870 0.010 0.000 1.023 138 L CA -0.638 54.215 54.840 0.021 0.000 0.819 138 L CB 1.238 43.347 42.059 0.082 0.000 1.212 138 L HN 0.941 nan 8.230 nan 0.000 0.420 139 M N 5.814 125.408 119.600 -0.009 0.000 2.364 139 M HA 0.601 5.081 4.480 -0.001 0.000 0.334 139 M C -1.309 175.010 176.300 0.031 0.000 1.107 139 M CA -0.133 55.104 55.300 -0.105 0.000 0.988 139 M CB 1.408 33.779 32.600 -0.381 0.000 1.673 139 M HN 0.455 nan 8.290 nan 0.000 0.441 140 I N 4.746 125.272 120.570 -0.074 0.000 2.418 140 I HA 0.342 4.511 4.170 -0.001 0.000 0.287 140 I C -0.338 175.684 176.117 -0.159 0.000 1.008 140 I CA -0.729 60.554 61.300 -0.028 0.000 1.104 140 I CB 1.157 39.097 38.000 -0.099 0.000 1.264 140 I HN 0.591 nan 8.210 nan 0.000 0.438 141 H N 4.252 123.342 119.070 0.032 0.000 2.495 141 H HA 0.184 4.739 4.556 -0.001 0.000 0.350 141 H C 0.514 175.932 175.328 0.151 0.000 1.202 141 H CA -0.290 55.807 56.048 0.081 0.000 1.322 141 H CB 2.140 31.978 29.762 0.128 0.000 1.544 141 H HN 0.644 nan 8.280 nan 0.000 0.565 142 E N 1.592 121.941 120.200 0.250 0.000 2.072 142 E HA -0.028 4.322 4.350 -0.001 0.000 0.190 142 E C 1.024 177.779 176.600 0.258 0.000 0.982 142 E CA 0.578 57.119 56.400 0.236 0.000 0.803 142 E CB 0.034 29.812 29.700 0.130 0.000 0.755 142 E HN 0.719 nan 8.360 nan 0.000 0.453 143 G N -0.708 108.203 108.800 0.185 0.000 2.525 143 G HA2 0.439 4.398 3.960 -0.001 0.000 0.287 143 G HA3 0.439 4.398 3.960 -0.001 0.000 0.287 143 G C 0.260 175.177 174.900 0.028 0.000 1.350 143 G CA -0.225 44.917 45.100 0.070 0.000 1.039 143 G HN 0.310 nan 8.290 nan 0.000 0.513 144 G N -1.767 107.013 108.800 -0.033 0.000 2.714 144 G HA2 0.457 4.417 3.960 -0.001 0.000 0.197 144 G HA3 0.457 4.417 3.960 -0.001 0.000 0.197 144 G C -1.147 173.728 174.900 -0.041 0.000 1.449 144 G CA 0.001 45.070 45.100 -0.050 0.000 1.065 144 G HN 0.576 nan 8.290 nan 0.000 0.575 145 D N -0.903 119.448 120.400 -0.081 0.000 2.419 145 D HA 0.078 4.717 4.640 -0.001 0.000 0.219 145 D C 0.172 176.296 176.300 -0.294 0.000 1.349 145 D CA -0.607 53.291 54.000 -0.169 0.000 0.964 145 D CB 0.676 41.367 40.800 -0.181 0.000 1.463 145 D HN 0.266 nan 8.370 nan 0.000 0.573 146 N N 2.427 121.011 118.700 -0.192 0.000 2.336 146 N HA -0.046 4.693 4.740 -0.001 0.000 0.189 146 N C -0.165 175.235 175.510 -0.184 0.000 1.113 146 N CA 0.289 53.268 53.050 -0.117 0.000 0.858 146 N CB -0.496 37.974 38.487 -0.028 0.000 0.970 146 N HN 0.618 nan 8.380 nan 0.000 0.471 147 H N -1.339 117.631 119.070 -0.166 0.000 2.826 147 H HA -0.146 4.410 4.556 -0.001 0.000 0.306 147 H C -0.683 174.369 175.328 -0.461 0.000 1.235 147 H CA 1.013 56.757 56.048 -0.506 0.000 1.150 147 H CB -1.794 27.253 29.762 -1.192 0.000 1.409 147 H HN 0.434 nan 8.280 nan 0.000 0.420 148 S N -1.299 114.376 115.700 -0.041 0.000 2.588 148 S HA 0.245 4.714 4.470 -0.001 0.000 0.269 148 S C -0.125 174.444 174.600 -0.051 0.000 1.157 148 S CA -0.773 57.401 58.200 -0.042 0.000 0.824 148 S CB 1.605 64.807 63.200 0.004 0.000 1.126 148 S HN 0.241 nan 8.310 nan 0.000 0.464 149 D N 1.000 121.272 120.400 -0.213 0.000 2.328 149 D HA 0.182 4.822 4.640 -0.001 0.000 0.221 149 D C -0.346 175.563 176.300 -0.651 0.000 1.072 149 D CA 0.545 54.285 54.000 -0.433 0.000 0.850 149 D CB 0.027 40.521 40.800 -0.511 0.000 0.922 149 D HN 0.472 nan 8.370 nan 0.000 0.516 150 H N -0.314 118.742 119.070 -0.024 0.000 2.717 150 H HA 0.183 4.739 4.556 -0.001 0.000 0.366 150 H C -1.638 173.682 175.328 -0.013 0.000 1.132 150 H CA -1.411 54.626 56.048 -0.018 0.000 1.180 150 H CB 2.471 32.227 29.762 -0.010 0.000 1.678 150 H HN -0.183 nan 8.280 nan 0.000 0.537 151 P HA 0.040 nan 4.420 nan 0.000 0.225 151 P C 0.292 177.601 177.300 0.017 0.000 1.156 151 P CA 0.424 63.571 63.100 0.077 0.000 0.787 151 P CB 0.707 32.435 31.700 0.048 0.000 0.802 152 A N 1.530 124.332 122.820 -0.030 0.000 2.324 152 A HA 0.638 4.958 4.320 -0.001 0.000 0.330 152 A C -2.549 174.955 177.584 -0.133 0.000 1.165 152 A CA -2.212 49.785 52.037 -0.066 0.000 0.813 152 A CB 0.590 19.556 19.000 -0.055 0.000 1.197 152 A HN -0.047 nan 8.150 nan 0.000 0.484 153 P HA 0.158 nan 4.420 nan 0.000 0.269 153 P C 0.105 177.244 177.300 -0.269 0.000 1.215 153 P CA 0.282 63.256 63.100 -0.211 0.000 0.780 153 P CB 0.409 32.007 31.700 -0.170 0.000 0.898 154 L N 0.449 121.453 121.223 -0.364 0.000 3.678 154 L HA -0.300 4.040 4.340 -0.001 0.000 0.425 154 L C 1.287 177.715 176.870 -0.737 0.000 1.240 154 L CA 0.727 55.162 54.840 -0.675 0.000 0.876 154 L CB -2.659 38.982 42.059 -0.696 0.000 1.766 154 L HN 0.887 nan 8.230 nan 0.000 0.917 155 G N -1.549 107.029 108.800 -0.371 0.000 2.168 155 G HA2 -0.029 3.930 3.960 -0.001 0.000 0.263 155 G HA3 -0.029 3.930 3.960 -0.001 0.000 0.263 155 G C 1.109 175.922 174.900 -0.145 0.000 0.977 155 G CA 0.612 45.609 45.100 -0.171 0.000 0.659 155 G HN 1.951 nan 8.290 nan 0.000 0.533 156 G N -1.380 107.325 108.800 -0.158 0.000 2.136 156 G HA2 0.105 4.064 3.960 -0.001 0.000 0.242 156 G HA3 0.105 4.064 3.960 -0.001 0.000 0.242 156 G C 1.885 176.739 174.900 -0.077 0.000 0.989 156 G CA 1.090 46.132 45.100 -0.096 0.000 0.682 156 G HN 1.916 nan 8.290 nan 0.000 0.522 157 G N -0.046 108.673 108.800 -0.135 0.000 2.422 157 G HA2 0.392 4.352 3.960 -0.001 0.000 0.218 157 G HA3 0.392 4.352 3.960 -0.001 0.000 0.218 157 G C 1.952 176.893 174.900 0.069 0.000 1.146 157 G CA 1.786 46.822 45.100 -0.106 0.000 0.769 157 G HN 2.209 nan 8.290 nan 0.000 0.547 158 G N 0.203 109.033 108.800 0.050 0.000 2.552 158 G HA2 -0.193 3.767 3.960 -0.001 0.000 0.265 158 G HA3 -0.193 3.767 3.960 -0.001 0.000 0.265 158 G C -2.052 172.990 174.900 0.237 0.000 1.234 158 G CA -0.071 45.097 45.100 0.113 0.000 0.944 158 G HN 0.555 nan 8.290 nan 0.000 0.568 159 P HA 0.266 nan 4.420 nan 0.000 0.269 159 P C -0.006 177.350 177.300 0.094 0.000 1.205 159 P CA 0.354 63.522 63.100 0.113 0.000 0.780 159 P CB 0.204 31.941 31.700 0.062 0.000 0.858 160 R N 1.985 122.467 120.500 -0.030 0.000 2.196 160 R HA 0.308 4.647 4.340 -0.001 0.000 0.340 160 R C 1.199 177.414 176.300 -0.142 0.000 1.043 160 R CA -0.266 55.711 56.100 -0.205 0.000 0.883 160 R CB 0.451 30.620 30.300 -0.218 0.000 1.078 160 R HN 0.584 nan 8.270 nan 0.000 0.462 161 M N 1.861 121.368 119.600 -0.154 0.000 2.191 161 M HA 0.161 4.640 4.480 -0.001 0.000 0.262 161 M C 0.032 176.251 176.300 -0.134 0.000 1.083 161 M CA 1.437 56.665 55.300 -0.120 0.000 1.154 161 M CB 0.565 33.090 32.600 -0.125 0.000 1.344 161 M HN 0.618 nan 8.290 nan 0.000 0.431 162 A N -0.963 121.764 122.820 -0.156 0.000 2.515 162 A HA 0.646 4.966 4.320 -0.001 0.000 0.296 162 A C -1.528 175.987 177.584 -0.115 0.000 1.094 162 A CA -0.694 51.269 52.037 -0.125 0.000 0.718 162 A CB 1.598 20.521 19.000 -0.129 0.000 1.307 162 A HN 0.541 nan 8.150 nan 0.000 0.408 163 c N 0.031 118.583 118.600 -0.081 0.000 3.239 163 c HA 0.896 5.465 4.570 -0.001 0.000 0.329 163 c C -0.136 173.935 174.090 -0.031 0.000 1.252 163 c CA 0.575 56.864 56.329 -0.068 0.000 1.323 163 c CB 1.091 43.538 42.510 -0.105 0.000 1.663 163 c HN 1.945 nan 8.230 nan 0.000 0.487 164 G N 2.519 111.314 108.800 -0.009 0.000 2.719 164 G HA2 0.611 4.570 3.960 -0.001 0.000 0.298 164 G HA3 0.611 4.570 3.960 -0.001 0.000 0.298 164 G C -1.571 173.331 174.900 0.004 0.000 1.411 164 G CA -0.319 44.784 45.100 0.005 0.000 0.991 164 G HN 0.957 nan 8.290 nan 0.000 0.509 165 V N 2.383 122.295 119.914 -0.004 0.000 2.498 165 V HA 0.284 4.403 4.120 -0.001 0.000 0.279 165 V C 0.403 176.490 176.094 -0.012 0.000 1.048 165 V CA -0.373 61.920 62.300 -0.012 0.000 0.967 165 V CB 1.256 33.065 31.823 -0.023 0.000 0.988 165 V HN 0.560 nan 8.190 nan 0.000 0.473 166 I N 6.006 126.565 120.570 -0.018 0.000 2.294 166 I HA 0.305 4.475 4.170 -0.001 0.000 0.295 166 I C 0.410 176.493 176.117 -0.055 0.000 1.098 166 I CA -0.033 61.253 61.300 -0.024 0.000 1.277 166 I CB -0.019 37.972 38.000 -0.014 0.000 1.434 166 I HN 0.621 nan 8.210 nan 0.000 0.498 167 K N 0.000 120.374 120.400 -0.043 0.000 2.780 167 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 167 K CA 0.000 56.257 56.287 -0.050 0.000 0.838 167 K CB 0.000 32.477 32.500 -0.039 0.000 1.064 167 K HN 0.000 nan 8.250 nan 0.000 0.543