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 2vr6_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATKAVCVLKG DGPVQGIINF EQKESNGPVK VWGSIKGLTE GLHGFHVHEF DATA SEQUENCE GDNTAGcTSA GPHFNPLSRK HGGPKDEERH VGDLRNVTAD KDGVADVSIE DATA SEQUENCE DSVISLSGDH CIIGRTLVVH EKADDLGKGG NEESTKTGNA GSRLAcGVIG DATA SEQUENCE IAQ 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.615 177.584 0.052 0.000 1.274 1 A CA 0.000 52.066 52.037 0.047 0.000 0.836 1 A CB 0.000 19.032 19.000 0.053 0.000 0.831 2 T N -0.610 113.983 114.554 0.065 0.000 2.887 2 T HA 0.888 5.239 4.350 0.002 0.000 0.292 2 T C -0.734 174.024 174.700 0.097 0.000 1.087 2 T CA -0.734 61.405 62.100 0.065 0.000 1.009 2 T CB 1.900 70.794 68.868 0.043 0.000 1.203 2 T HN 0.748 nan 8.240 nan 0.000 0.518 3 K N -0.043 120.410 120.400 0.089 0.000 2.502 3 K HA 0.788 5.109 4.320 0.002 0.000 0.257 3 K C -1.188 175.462 176.600 0.082 0.000 0.938 3 K CA -1.033 55.326 56.287 0.120 0.000 0.819 3 K CB 2.615 35.189 32.500 0.123 0.000 1.333 3 K HN 0.976 nan 8.250 nan 0.000 0.434 4 A N 1.099 123.989 122.820 0.116 0.000 2.569 4 A HA 0.877 5.198 4.320 0.002 0.000 0.290 4 A C -1.683 175.998 177.584 0.162 0.000 1.136 4 A CA -0.725 51.355 52.037 0.070 0.000 0.710 4 A CB 2.065 21.010 19.000 -0.092 0.000 1.303 4 A HN 0.392 nan 8.150 nan 0.000 0.413 5 V N -1.083 118.904 119.914 0.122 0.000 3.178 5 V HA 0.686 4.807 4.120 0.002 0.000 0.302 5 V C -1.569 174.591 176.094 0.110 0.000 1.262 5 V CA -0.224 62.143 62.300 0.111 0.000 1.030 5 V CB 1.869 33.695 31.823 0.005 0.000 1.074 5 V HN 1.791 nan 8.190 nan 0.000 0.438 6 C N 4.694 124.057 119.300 0.105 0.000 2.701 6 C HA 0.782 5.243 4.460 0.002 0.000 0.336 6 C C -1.026 173.984 174.990 0.034 0.000 1.123 6 C CA -0.301 58.769 59.018 0.086 0.000 1.326 6 C CB 0.895 28.742 27.740 0.178 0.000 1.833 6 C HN 0.826 nan 8.230 nan 0.000 0.473 7 V N 7.013 126.936 119.914 0.015 0.000 2.347 7 V HA 0.445 4.566 4.120 0.002 0.000 0.280 7 V C -0.286 175.811 176.094 0.005 0.000 1.021 7 V CA -0.273 62.028 62.300 0.001 0.000 0.847 7 V CB 1.196 33.016 31.823 -0.006 0.000 0.990 7 V HN 0.704 nan 8.190 nan 0.000 0.444 8 L N 7.028 128.254 121.223 0.006 0.000 2.275 8 L HA 0.620 4.961 4.340 0.002 0.000 0.288 8 L C 0.237 177.099 176.870 -0.013 0.000 1.046 8 L CA 0.243 55.086 54.840 0.004 0.000 0.805 8 L CB 0.875 42.946 42.059 0.020 0.000 1.193 8 L HN 0.463 nan 8.230 nan 0.000 0.426 9 K N 1.701 122.089 120.400 -0.019 0.000 2.512 9 K HA 0.893 5.214 4.320 0.002 0.000 0.263 9 K C -0.266 176.315 176.600 -0.031 0.000 0.966 9 K CA -0.709 55.563 56.287 -0.024 0.000 0.851 9 K CB 2.417 34.906 32.500 -0.020 0.000 1.395 9 K HN 0.672 nan 8.250 nan 0.000 0.440 10 G N -0.216 108.565 108.800 -0.032 0.000 2.731 10 G HA2 0.219 4.180 3.960 0.002 0.000 0.309 10 G HA3 0.219 4.180 3.960 0.002 0.000 0.309 10 G C -0.671 174.213 174.900 -0.027 0.000 1.273 10 G CA -0.364 44.715 45.100 -0.034 0.000 0.798 10 G HN 0.387 nan 8.290 nan 0.000 0.509 11 D N -0.190 120.195 120.400 -0.025 0.000 2.333 11 D HA 0.154 4.795 4.640 0.002 0.000 0.208 11 D C 1.463 177.753 176.300 -0.017 0.000 0.984 11 D CA 0.896 54.885 54.000 -0.018 0.000 0.873 11 D CB 0.736 41.527 40.800 -0.015 0.000 0.935 11 D HN 0.409 nan 8.370 nan 0.000 0.521 12 G N 1.208 109.995 108.800 -0.021 0.000 2.736 12 G HA2 0.294 4.255 3.960 0.002 0.000 0.229 12 G HA3 0.294 4.255 3.960 0.002 0.000 0.229 12 G C -1.625 173.261 174.900 -0.024 0.000 1.380 12 G CA -0.521 44.567 45.100 -0.019 0.000 1.040 12 G HN -0.104 nan 8.290 nan 0.000 0.568 13 P HA 0.123 nan 4.420 nan 0.000 0.245 13 P C 0.280 177.557 177.300 -0.038 0.000 1.206 13 P CA -0.039 63.044 63.100 -0.028 0.000 0.781 13 P CB 0.268 31.953 31.700 -0.025 0.000 0.994 14 V N 2.756 122.641 119.914 -0.048 0.000 2.529 14 V HA 0.084 4.205 4.120 0.002 0.000 0.292 14 V C 0.578 176.640 176.094 -0.053 0.000 1.028 14 V CA 0.554 62.815 62.300 -0.065 0.000 1.074 14 V CB -0.135 31.635 31.823 -0.087 0.000 0.958 14 V HN 0.348 nan 8.190 nan 0.000 0.481 15 Q N 3.924 123.692 119.800 -0.052 0.000 2.522 15 Q HA 0.823 5.164 4.340 0.002 0.000 0.285 15 Q C -0.610 175.366 176.000 -0.041 0.000 0.982 15 Q CA -0.743 55.037 55.803 -0.039 0.000 0.805 15 Q CB 2.541 31.260 28.738 -0.031 0.000 1.457 15 Q HN 0.815 nan 8.270 nan 0.000 0.394 16 G N 0.530 109.312 108.800 -0.030 0.000 2.495 16 G HA2 0.578 4.539 3.960 0.002 0.000 0.294 16 G HA3 0.578 4.539 3.960 0.002 0.000 0.294 16 G C -1.812 173.072 174.900 -0.027 0.000 1.397 16 G CA -0.866 44.214 45.100 -0.033 0.000 0.790 16 G HN 0.574 nan 8.290 nan 0.000 0.486 17 I N 0.822 121.366 120.570 -0.044 0.000 2.478 17 I HA 0.438 4.609 4.170 0.002 0.000 0.287 17 I C -0.945 175.103 176.117 -0.114 0.000 1.042 17 I CA -0.774 60.488 61.300 -0.063 0.000 1.067 17 I CB 2.006 39.966 38.000 -0.067 0.000 1.233 17 I HN 0.150 nan 8.210 nan 0.000 0.431 18 I N 5.602 126.094 120.570 -0.130 0.000 2.465 18 I HA 0.395 4.566 4.170 0.002 0.000 0.291 18 I C -0.472 175.386 176.117 -0.431 0.000 1.014 18 I CA -0.621 60.517 61.300 -0.270 0.000 1.093 18 I CB 1.825 39.742 38.000 -0.138 0.000 1.267 18 I HN 0.543 nan 8.210 nan 0.000 0.431 19 N N 5.543 123.747 118.700 -0.826 0.000 2.430 19 N HA 0.616 5.357 4.740 0.002 0.000 0.298 19 N C -1.258 173.590 175.510 -1.104 0.000 1.130 19 N CA -0.283 52.174 53.050 -0.987 0.000 0.894 19 N CB 2.283 39.718 38.487 -1.753 0.000 1.209 19 N HN 0.223 nan 8.380 nan 0.000 0.503 20 F N 0.080 119.791 119.950 -0.399 0.000 2.551 20 F HA 0.377 4.905 4.527 0.001 0.000 0.316 20 F C 0.372 176.249 175.800 0.128 0.000 1.089 20 F CA -0.780 57.184 58.000 -0.061 0.000 0.915 20 F CB 2.094 41.082 39.000 -0.020 0.000 1.186 20 F HN 0.344 nan 8.300 nan 0.000 0.456 21 E N 2.150 122.649 120.200 0.498 0.000 2.290 21 E HA 0.337 4.688 4.350 0.002 0.000 0.274 21 E C -1.816 174.942 176.600 0.263 0.000 0.889 21 E CA -0.697 55.935 56.400 0.387 0.000 0.760 21 E CB 2.030 32.002 29.700 0.453 0.000 1.206 21 E HN 0.726 nan 8.360 nan 0.000 0.419 22 Q N 4.441 124.349 119.800 0.180 0.000 2.337 22 Q HA 0.270 4.611 4.340 0.002 0.000 0.264 22 Q C -0.079 175.975 176.000 0.090 0.000 1.007 22 Q CA -0.426 55.453 55.803 0.127 0.000 0.727 22 Q CB 1.181 29.984 28.738 0.109 0.000 1.256 22 Q HN 0.569 nan 8.270 nan 0.000 0.467 23 K N 1.517 121.961 120.400 0.073 0.000 2.155 23 K HA -0.032 4.289 4.320 0.002 0.000 0.203 23 K C 0.044 176.668 176.600 0.039 0.000 1.052 23 K CA 1.000 57.318 56.287 0.051 0.000 0.948 23 K CB 0.347 32.870 32.500 0.037 0.000 0.728 23 K HN 0.592 nan 8.250 nan 0.000 0.448 24 E N 0.501 120.723 120.200 0.037 0.000 2.317 24 E HA 0.242 4.593 4.350 0.002 0.000 0.270 24 E C -1.034 175.580 176.600 0.025 0.000 0.885 24 E CA -0.623 55.793 56.400 0.026 0.000 0.760 24 E CB 1.621 31.333 29.700 0.019 0.000 1.227 24 E HN -0.244 nan 8.360 nan 0.000 0.434 25 S N 2.048 117.758 115.700 0.016 0.000 2.593 25 S HA -0.063 4.408 4.470 0.002 0.000 0.300 25 S C 0.512 175.112 174.600 0.001 0.000 1.267 25 S CA 0.271 58.476 58.200 0.008 0.000 1.065 25 S CB -0.318 62.882 63.200 0.001 0.000 0.807 25 S HN 0.675 nan 8.310 nan 0.000 0.499 26 N N 0.173 118.869 118.700 -0.007 0.000 2.690 26 N HA -0.161 4.580 4.740 0.002 0.000 0.249 26 N C 0.324 175.834 175.510 0.001 0.000 1.125 26 N CA 1.330 54.367 53.050 -0.022 0.000 0.794 26 N CB -1.474 36.984 38.487 -0.049 0.000 1.152 26 N HN 0.732 nan 8.380 nan 0.000 0.571 27 G N -0.429 108.382 108.800 0.019 0.000 2.588 27 G HA2 0.514 4.475 3.960 0.002 0.000 0.281 27 G HA3 0.514 4.475 3.960 0.002 0.000 0.281 27 G C -2.413 172.518 174.900 0.051 0.000 1.236 27 G CA -0.826 44.292 45.100 0.031 0.000 0.969 27 G HN -0.001 nan 8.290 nan 0.000 0.504 28 P HA 0.227 nan 4.420 nan 0.000 0.269 28 P C -0.516 176.847 177.300 0.105 0.000 1.209 28 P CA -0.288 62.859 63.100 0.078 0.000 0.776 28 P CB 1.031 32.770 31.700 0.065 0.000 0.876 29 V N 3.724 123.722 119.914 0.140 0.000 2.370 29 V HA 0.230 4.351 4.120 0.002 0.000 0.283 29 V C 0.395 176.621 176.094 0.219 0.000 1.023 29 V CA -0.574 61.845 62.300 0.198 0.000 0.857 29 V CB 0.982 32.950 31.823 0.242 0.000 0.985 29 V HN 0.423 nan 8.190 nan 0.000 0.443 30 K N 3.603 124.152 120.400 0.248 0.000 2.276 30 K HA 0.582 4.903 4.320 0.002 0.000 0.283 30 K C -0.885 175.962 176.600 0.412 0.000 1.044 30 K CA -0.344 56.112 56.287 0.281 0.000 0.944 30 K CB 1.517 34.133 32.500 0.192 0.000 1.012 30 K HN 0.464 nan 8.250 nan 0.000 0.472 31 V N 4.074 124.171 119.914 0.305 0.000 2.407 31 V HA 0.514 4.635 4.120 0.002 0.000 0.291 31 V C -1.070 175.153 176.094 0.215 0.000 1.018 31 V CA -0.814 61.521 62.300 0.058 0.000 0.842 31 V CB 0.276 32.088 31.823 -0.018 0.000 0.996 31 V HN 0.938 nan 8.190 nan 0.000 0.426 32 W N 3.594 124.793 121.300 -0.169 0.000 3.296 32 W HA 0.924 5.585 4.660 0.002 0.000 0.314 32 W C -0.150 176.310 176.519 -0.099 0.000 1.238 32 W CA -0.027 57.259 57.345 -0.098 0.000 1.193 32 W CB 1.254 30.677 29.460 -0.061 0.000 1.383 32 W HN 0.969 nan 8.180 nan 0.000 0.545 33 G N 0.547 109.336 108.800 -0.017 0.000 2.455 33 G HA2 0.454 4.415 3.960 0.002 0.000 0.223 33 G HA3 0.454 4.415 3.960 0.002 0.000 0.223 33 G C -1.508 173.368 174.900 -0.040 0.000 1.226 33 G CA -0.176 44.865 45.100 -0.098 0.000 0.948 33 G HN 1.105 nan 8.290 nan 0.000 0.478 34 S N -0.989 114.672 115.700 -0.066 0.000 2.533 34 S HA 0.744 5.215 4.470 0.002 0.000 0.271 34 S C -1.427 173.129 174.600 -0.072 0.000 1.143 34 S CA -0.595 57.569 58.200 -0.060 0.000 0.891 34 S CB 1.109 64.290 63.200 -0.032 0.000 1.105 34 S HN 0.732 nan 8.310 nan 0.000 0.468 35 I N 4.206 124.723 120.570 -0.089 0.000 2.498 35 I HA 0.497 4.668 4.170 0.002 0.000 0.290 35 I C -0.296 175.767 176.117 -0.089 0.000 1.032 35 I CA -0.754 60.491 61.300 -0.092 0.000 1.073 35 I CB 2.167 40.093 38.000 -0.124 0.000 1.251 35 I HN 0.623 nan 8.210 nan 0.000 0.426 36 K N 3.144 123.499 120.400 -0.076 0.000 2.306 36 K HA 0.824 5.145 4.320 0.002 0.000 0.236 36 K C 0.603 177.157 176.600 -0.078 0.000 1.013 36 K CA -0.307 55.939 56.287 -0.067 0.000 0.857 36 K CB 1.950 34.423 32.500 -0.046 0.000 1.214 36 K HN 0.727 nan 8.250 nan 0.000 0.449 37 G N 0.058 108.819 108.800 -0.065 0.000 2.179 37 G HA2 -0.233 3.727 3.960 0.002 0.000 0.260 37 G HA3 -0.233 3.727 3.960 0.002 0.000 0.260 37 G C -0.132 174.717 174.900 -0.085 0.000 0.977 37 G CA 0.345 45.407 45.100 -0.064 0.000 0.641 37 G HN 0.380 nan 8.290 nan 0.000 0.533 38 L N 1.664 122.810 121.223 -0.129 0.000 2.439 38 L HA 0.526 4.867 4.340 0.002 0.000 0.261 38 L C 1.603 178.445 176.870 -0.047 0.000 1.153 38 L CA -0.199 54.516 54.840 -0.208 0.000 0.808 38 L CB 0.839 42.649 42.059 -0.415 0.000 1.126 38 L HN 0.353 nan 8.230 nan 0.000 0.460 39 T N -1.502 113.090 114.554 0.064 0.000 2.926 39 T HA 0.060 4.411 4.350 0.002 0.000 0.307 39 T C 0.064 174.898 174.700 0.223 0.000 1.059 39 T CA -0.735 61.459 62.100 0.157 0.000 1.122 39 T CB 0.766 69.739 68.868 0.175 0.000 0.972 39 T HN 0.642 nan 8.240 nan 0.000 0.545 40 E N 1.132 121.398 120.200 0.109 0.000 2.502 40 E HA 0.379 4.730 4.350 0.002 0.000 0.261 40 E C 0.832 177.477 176.600 0.074 0.000 0.974 40 E CA 0.834 57.283 56.400 0.082 0.000 0.936 40 E CB -0.519 29.204 29.700 0.039 0.000 0.926 40 E HN 1.139 nan 8.360 nan 0.000 0.459 41 G N 2.519 111.354 108.800 0.058 0.000 2.352 41 G HA2 -0.163 3.798 3.960 0.002 0.000 0.324 41 G HA3 -0.163 3.798 3.960 0.002 0.000 0.324 41 G C -0.916 173.949 174.900 -0.057 0.000 1.249 41 G CA -0.535 44.556 45.100 -0.016 0.000 1.053 41 G HN 0.568 nan 8.290 nan 0.000 0.492 42 L N 1.407 122.532 121.223 -0.163 0.000 2.397 42 L HA 0.557 4.898 4.340 0.002 0.000 0.271 42 L C 0.258 176.860 176.870 -0.447 0.000 1.148 42 L CA -0.514 54.228 54.840 -0.163 0.000 0.825 42 L CB 0.894 42.895 42.059 -0.098 0.000 1.117 42 L HN 0.560 nan 8.230 nan 0.000 0.456 43 H N 1.561 120.632 119.070 0.001 0.000 2.782 43 H HA 0.228 4.784 4.556 0.001 0.000 0.347 43 H C -0.023 175.331 175.328 0.043 0.000 1.038 43 H CA -0.677 55.386 56.048 0.025 0.000 1.255 43 H CB 1.909 31.675 29.762 0.008 0.000 1.623 43 H HN 0.759 nan 8.280 nan 0.000 0.525 44 G N 1.338 110.222 108.800 0.141 0.000 2.559 44 G HA2 0.191 4.152 3.960 0.002 0.000 0.235 44 G HA3 0.191 4.152 3.960 0.002 0.000 0.235 44 G C -0.977 173.994 174.900 0.120 0.000 1.266 44 G CA 0.199 45.317 45.100 0.031 0.000 0.847 44 G HN 0.389 nan 8.290 nan 0.000 0.583 45 F N 1.726 121.537 119.950 -0.232 0.000 3.051 45 F HA 0.407 4.934 4.527 0.002 0.000 0.363 45 F C -0.555 175.266 175.800 0.035 0.000 1.257 45 F CA -0.952 57.014 58.000 -0.057 0.000 1.126 45 F CB 0.845 39.864 39.000 0.031 0.000 1.476 45 F HN 0.620 nan 8.300 nan 0.000 0.576 46 H N 3.461 122.560 119.070 0.049 0.000 2.768 46 H HA 0.658 5.215 4.556 0.002 0.000 0.371 46 H C -1.109 174.193 175.328 -0.043 0.000 1.151 46 H CA -1.524 54.498 56.048 -0.043 0.000 1.165 46 H CB 2.545 32.273 29.762 -0.056 0.000 1.722 46 H HN 0.207 nan 8.280 nan 0.000 0.543 47 V N 3.769 123.716 119.914 0.056 0.000 2.385 47 V HA 0.067 4.188 4.120 0.002 0.000 0.269 47 V C 0.284 176.409 176.094 0.051 0.000 1.043 47 V CA -0.314 62.016 62.300 0.051 0.000 0.906 47 V CB 0.136 31.977 31.823 0.030 0.000 0.995 47 V HN 0.730 nan 8.190 nan 0.000 0.467 48 H N 2.840 121.911 119.070 0.002 0.000 2.496 48 H HA 0.233 4.790 4.556 0.002 0.000 0.342 48 H C 0.869 176.127 175.328 -0.117 0.000 1.170 48 H CA -0.396 55.655 56.048 0.005 0.000 1.274 48 H CB 2.258 32.051 29.762 0.051 0.000 1.538 48 H HN 0.740 nan 8.280 nan 0.000 0.542 49 E N 1.919 122.038 120.200 -0.135 0.000 2.077 49 E HA -0.105 4.246 4.350 0.002 0.000 0.193 49 E C -0.451 175.836 176.600 -0.522 0.000 0.989 49 E CA 1.056 57.188 56.400 -0.447 0.000 0.800 49 E CB 0.283 29.500 29.700 -0.805 0.000 0.746 49 E HN 0.235 nan 8.360 nan 0.000 0.452 50 F N -0.731 119.226 119.950 0.012 0.000 2.469 50 F HA 0.419 4.947 4.527 0.001 0.000 0.332 50 F C 0.917 176.698 175.800 -0.031 0.000 1.103 50 F CA -0.857 57.131 58.000 -0.020 0.000 0.979 50 F CB 1.817 40.819 39.000 0.004 0.000 1.137 50 F HN -0.146 nan 8.300 nan 0.000 0.463 51 G N 1.249 110.138 108.800 0.147 0.000 3.581 51 G HA2 0.116 4.077 3.960 0.002 0.000 0.255 51 G HA3 0.116 4.077 3.960 0.002 0.000 0.255 51 G C -0.795 174.137 174.900 0.053 0.000 1.121 51 G CA -0.103 45.030 45.100 0.055 0.000 1.739 51 G HN 0.486 nan 8.290 nan 0.000 0.646 52 D N 0.298 120.747 120.400 0.082 0.000 2.453 52 D HA 0.142 4.783 4.640 0.002 0.000 0.238 52 D C 0.161 176.477 176.300 0.027 0.000 1.088 52 D CA -0.705 53.318 54.000 0.040 0.000 0.854 52 D CB 1.142 41.956 40.800 0.022 0.000 1.076 52 D HN 0.075 nan 8.370 nan 0.000 0.533 53 N N 1.723 120.426 118.700 0.006 0.000 2.238 53 N HA -0.021 4.720 4.740 0.002 0.000 0.222 53 N C 1.297 176.802 175.510 -0.008 0.000 1.133 53 N CA 0.309 53.357 53.050 -0.002 0.000 0.854 53 N CB 0.395 38.877 38.487 -0.008 0.000 1.041 53 N HN 0.385 nan 8.380 nan 0.000 0.510 54 T N -3.573 110.975 114.554 -0.010 0.000 2.915 54 T HA 0.014 4.365 4.350 0.002 0.000 0.269 54 T C 1.150 175.843 174.700 -0.012 0.000 1.071 54 T CA 0.901 62.993 62.100 -0.014 0.000 1.132 54 T CB -0.070 68.785 68.868 -0.021 0.000 0.878 54 T HN 0.128 nan 8.240 nan 0.000 0.479 55 A N 0.634 123.449 122.820 -0.008 0.000 2.911 55 A HA 0.743 5.064 4.320 0.002 0.000 0.304 55 A C 1.238 178.818 177.584 -0.007 0.000 1.144 55 A CA -0.013 52.020 52.037 -0.006 0.000 0.988 55 A CB -0.894 18.105 19.000 -0.002 0.000 1.141 55 A HN 1.110 nan 8.150 nan 0.000 0.552 56 G N -0.757 108.037 108.800 -0.011 0.000 2.569 56 G HA2 -0.329 3.632 3.960 0.002 0.000 0.259 56 G HA3 -0.329 3.632 3.960 0.002 0.000 0.259 56 G C 1.013 175.899 174.900 -0.022 0.000 1.263 56 G CA 0.010 45.100 45.100 -0.017 0.000 0.928 56 G HN 0.820 nan 8.290 nan 0.000 0.572 57 c N 0.322 118.898 118.600 -0.040 0.000 2.456 57 c HA 0.143 4.714 4.570 0.002 0.000 0.279 57 c C 3.097 177.156 174.090 -0.053 0.000 1.427 57 c CA 1.713 58.002 56.329 -0.068 0.000 1.778 57 c CB -1.572 40.870 42.510 -0.113 0.000 1.842 57 c HN 0.824 nan 8.230 nan 0.000 0.531 58 T N 1.517 116.060 114.554 -0.019 0.000 2.833 58 T HA -0.126 4.225 4.350 0.002 0.000 0.269 58 T C 1.815 176.541 174.700 0.043 0.000 1.054 58 T CA 1.884 63.991 62.100 0.011 0.000 1.135 58 T CB -0.282 68.596 68.868 0.016 0.000 0.869 58 T HN 0.766 nan 8.240 nan 0.000 0.466 59 S N 1.126 116.848 115.700 0.038 0.000 2.660 59 S HA 0.338 4.809 4.470 0.002 0.000 0.223 59 S C 1.986 176.670 174.600 0.141 0.000 0.963 59 S CA 0.297 58.538 58.200 0.067 0.000 0.932 59 S CB -0.237 62.978 63.200 0.026 0.000 0.775 59 S HN 0.467 nan 8.310 nan 0.000 0.531 60 A N 1.351 124.245 122.820 0.124 0.000 2.167 60 A HA 0.523 4.843 4.320 0.002 0.000 0.214 60 A C 1.539 179.303 177.584 0.300 0.000 1.151 60 A CA 0.528 52.672 52.037 0.178 0.000 0.735 60 A CB -1.146 17.878 19.000 0.039 0.000 0.802 60 A HN 1.346 nan 8.150 nan 0.000 0.467 61 G N -0.790 108.211 108.800 0.335 0.000 2.693 61 G HA2 -0.145 3.816 3.960 0.002 0.000 0.226 61 G HA3 -0.145 3.816 3.960 0.002 0.000 0.226 61 G C -2.640 172.449 174.900 0.314 0.000 1.354 61 G CA -0.263 45.039 45.100 0.337 0.000 0.873 61 G HN 0.455 nan 8.290 nan 0.000 0.562 62 P HA 0.267 nan 4.420 nan 0.000 0.282 62 P C -0.038 177.205 177.300 -0.095 0.000 1.287 62 P CA -0.473 62.663 63.100 0.061 0.000 0.792 62 P CB 0.280 31.937 31.700 -0.072 0.000 1.163 63 H N -0.892 117.889 119.070 -0.482 0.000 3.001 63 H HA -0.039 4.518 4.556 0.001 0.000 0.334 63 H C 0.061 175.178 175.328 -0.353 0.000 1.034 63 H CA -0.476 55.231 56.048 -0.569 0.000 1.420 63 H CB -0.086 29.379 29.762 -0.496 0.000 1.405 63 H HN 0.288 nan 8.280 nan 0.000 0.593 64 F N 3.766 123.555 119.950 -0.267 0.000 2.557 64 F HA -0.022 4.506 4.527 0.001 0.000 0.384 64 F C 0.282 175.947 175.800 -0.225 0.000 1.057 64 F CA -0.397 57.460 58.000 -0.238 0.000 1.169 64 F CB -0.062 38.828 39.000 -0.183 0.000 1.070 64 F HN 0.487 nan 8.300 nan 0.000 0.554 65 N N 7.818 126.170 118.700 -0.579 0.000 2.673 65 N HA 0.283 5.024 4.740 0.002 0.000 0.265 65 N C -2.139 173.093 175.510 -0.463 0.000 1.709 65 N CA -1.310 51.426 53.050 -0.524 0.000 0.792 65 N CB 0.495 38.675 38.487 -0.512 0.000 1.286 65 N HN 0.263 nan 8.380 nan 0.000 0.506 66 P HA -0.037 nan 4.420 nan 0.000 0.223 66 P C 0.785 177.951 177.300 -0.223 0.000 1.151 66 P CA 0.703 63.587 63.100 -0.360 0.000 0.787 66 P CB 0.580 32.049 31.700 -0.385 0.000 0.788 67 L N -0.914 120.162 121.223 -0.244 0.000 2.628 67 L HA 0.168 4.509 4.340 0.002 0.000 0.229 67 L C 0.497 177.313 176.870 -0.090 0.000 1.137 67 L CA -0.034 54.724 54.840 -0.137 0.000 0.909 67 L CB -0.544 41.434 42.059 -0.135 0.000 1.137 67 L HN -0.189 nan 8.230 nan 0.000 0.470 68 S N 0.651 116.293 115.700 -0.098 0.000 3.706 68 S HA -0.137 4.334 4.470 0.002 0.000 0.363 68 S C 0.418 175.010 174.600 -0.013 0.000 0.999 68 S CA 0.485 58.652 58.200 -0.055 0.000 1.143 68 S CB -1.128 62.045 63.200 -0.045 0.000 0.902 68 S HN 0.352 nan 8.310 nan 0.000 0.476 69 R N 0.941 121.457 120.500 0.026 0.000 2.700 69 R HA 0.536 4.877 4.340 0.002 0.000 0.253 69 R C 0.617 176.969 176.300 0.086 0.000 1.091 69 R CA -0.773 55.345 56.100 0.029 0.000 1.104 69 R CB 0.350 30.643 30.300 -0.013 0.000 1.202 69 R HN 0.108 nan 8.270 nan 0.000 0.532 70 K N 0.860 121.242 120.400 -0.030 0.000 2.107 70 K HA 0.118 4.439 4.320 0.002 0.000 0.251 70 K C 0.073 176.405 176.600 -0.448 0.000 1.012 70 K CA -0.445 55.789 56.287 -0.088 0.000 0.920 70 K CB 0.269 32.727 32.500 -0.070 0.000 1.033 70 K HN 0.508 nan 8.250 nan 0.000 0.478 71 H N -0.797 117.903 119.070 -0.617 0.000 2.764 71 H HA 0.350 4.907 4.556 0.002 0.000 0.341 71 H C 0.218 175.336 175.328 -0.350 0.000 1.072 71 H CA 1.059 56.640 56.048 -0.779 0.000 1.444 71 H CB 0.535 30.085 29.762 -0.353 0.000 1.458 71 H HN 0.689 nan 8.280 nan 0.000 0.572 72 G N 1.869 110.132 108.800 -0.895 0.000 2.782 72 G HA2 0.484 4.445 3.960 0.002 0.000 0.304 72 G HA3 0.484 4.445 3.960 0.002 0.000 0.304 72 G C -0.396 174.214 174.900 -0.484 0.000 1.315 72 G CA -0.520 44.276 45.100 -0.507 0.000 0.791 72 G HN 0.880 nan 8.290 nan 0.000 0.519 73 G N -0.584 108.085 108.800 -0.219 0.000 2.504 73 G HA2 0.536 4.497 3.960 0.002 0.000 0.288 73 G HA3 0.536 4.497 3.960 0.002 0.000 0.288 73 G C -0.894 173.953 174.900 -0.088 0.000 1.182 73 G CA -0.825 44.207 45.100 -0.113 0.000 0.894 73 G HN 0.333 nan 8.290 nan 0.000 0.521 74 P HA -0.086 nan 4.420 nan 0.000 0.218 74 P C 1.055 178.353 177.300 -0.003 0.000 1.148 74 P CA 1.182 64.282 63.100 -0.000 0.000 0.822 74 P CB 0.308 32.038 31.700 0.049 0.000 0.784 75 K N -0.670 119.727 120.400 -0.005 0.000 2.487 75 K HA 0.049 4.370 4.320 0.002 0.000 0.192 75 K C 0.205 176.795 176.600 -0.017 0.000 1.027 75 K CA 0.156 56.442 56.287 -0.002 0.000 1.054 75 K CB -0.079 32.423 32.500 0.003 0.000 0.824 75 K HN 0.230 nan 8.250 nan 0.000 0.510 76 D N 0.785 121.162 120.400 -0.038 0.000 2.225 76 D HA 0.006 4.647 4.640 0.002 0.000 0.249 76 D C 0.819 177.090 176.300 -0.048 0.000 1.052 76 D CA -0.101 53.870 54.000 -0.048 0.000 0.909 76 D CB 1.764 42.519 40.800 -0.076 0.000 1.186 76 D HN -0.103 nan 8.370 nan 0.000 0.431 77 E N 0.606 120.782 120.200 -0.039 0.000 2.106 77 E HA -0.175 4.176 4.350 0.002 0.000 0.192 77 E C 0.140 176.707 176.600 -0.054 0.000 0.984 77 E CA 0.890 57.269 56.400 -0.035 0.000 0.806 77 E CB 0.161 29.847 29.700 -0.023 0.000 0.750 77 E HN 0.351 nan 8.360 nan 0.000 0.458 78 E N 0.763 120.922 120.200 -0.070 0.000 1.941 78 E HA 0.122 4.473 4.350 0.002 0.000 0.275 78 E C -0.806 175.702 176.600 -0.154 0.000 1.113 78 E CA -0.226 56.117 56.400 -0.094 0.000 0.878 78 E CB -0.050 29.599 29.700 -0.085 0.000 1.070 78 E HN 0.169 nan 8.360 nan 0.000 0.399 79 R N 1.917 122.315 120.500 -0.170 0.000 2.734 79 R HA 0.428 4.769 4.340 0.002 0.000 0.271 79 R C -0.879 175.310 176.300 -0.185 0.000 1.021 79 R CA -0.967 54.979 56.100 -0.256 0.000 0.893 79 R CB 0.668 30.855 30.300 -0.190 0.000 1.244 79 R HN 0.349 nan 8.270 nan 0.000 0.464 80 H N -0.146 118.837 119.070 -0.145 0.000 2.615 80 H HA 0.093 4.650 4.556 0.001 0.000 0.363 80 H C 1.105 176.320 175.328 -0.188 0.000 1.148 80 H CA -0.654 55.301 56.048 -0.156 0.000 1.401 80 H CB 1.549 31.271 29.762 -0.066 0.000 1.461 80 H HN 0.274 nan 8.280 nan 0.000 0.588 81 V N 2.336 122.147 119.914 -0.171 0.000 2.332 81 V HA -0.225 3.896 4.120 0.002 0.000 0.248 81 V C 2.278 178.357 176.094 -0.026 0.000 1.055 81 V CA 2.352 64.528 62.300 -0.207 0.000 1.038 81 V CB -0.705 30.827 31.823 -0.485 0.000 0.651 81 V HN 1.073 nan 8.190 nan 0.000 0.450 82 G N -0.621 108.189 108.800 0.017 0.000 2.956 82 G HA2 -0.063 3.898 3.960 0.002 0.000 0.207 82 G HA3 -0.063 3.898 3.960 0.002 0.000 0.207 82 G C 0.147 175.063 174.900 0.025 0.000 1.162 82 G CA -0.074 45.061 45.100 0.058 0.000 0.796 82 G HN 0.464 nan 8.290 nan 0.000 0.527 83 D N 1.287 121.710 120.400 0.039 0.000 2.470 83 D HA 0.256 4.897 4.640 0.002 0.000 0.226 83 D C 0.691 177.048 176.300 0.095 0.000 1.196 83 D CA 0.119 54.153 54.000 0.056 0.000 0.979 83 D CB 0.772 41.514 40.800 -0.096 0.000 1.059 83 D HN 0.162 nan 8.370 nan 0.000 0.515 84 L N 0.502 121.823 121.223 0.162 0.000 2.454 84 L HA 0.366 4.707 4.340 0.002 0.000 0.256 84 L C 1.291 178.307 176.870 0.242 0.000 1.136 84 L CA -0.966 53.983 54.840 0.182 0.000 0.804 84 L CB 0.936 43.086 42.059 0.151 0.000 1.181 84 L HN 0.105 nan 8.230 nan 0.000 0.469 85 R N 1.491 122.132 120.500 0.235 0.000 2.583 85 R HA -0.026 4.315 4.340 0.002 0.000 0.274 85 R C -0.141 176.302 176.300 0.238 0.000 0.998 85 R CA -0.367 55.850 56.100 0.194 0.000 1.081 85 R CB 0.240 30.627 30.300 0.145 0.000 0.940 85 R HN 0.547 nan 8.270 nan 0.000 0.413 86 N N 1.908 120.702 118.700 0.156 0.000 2.345 86 N HA -0.050 4.691 4.740 0.002 0.000 0.243 86 N C -0.057 175.466 175.510 0.021 0.000 1.246 86 N CA 0.236 53.352 53.050 0.109 0.000 0.863 86 N CB 0.794 39.321 38.487 0.066 0.000 1.096 86 N HN 0.413 nan 8.380 nan 0.000 0.446 87 V N -0.566 119.305 119.914 -0.071 0.000 2.837 87 V HA 0.662 4.782 4.120 0.002 0.000 0.310 87 V C 0.173 176.249 176.094 -0.031 0.000 1.059 87 V CA -0.437 61.765 62.300 -0.164 0.000 1.004 87 V CB 1.671 33.243 31.823 -0.418 0.000 1.045 87 V HN 0.566 nan 8.190 nan 0.000 0.465 88 T N 3.097 117.633 114.554 -0.030 0.000 2.890 88 T HA 0.755 5.106 4.350 0.002 0.000 0.295 88 T C -0.107 174.605 174.700 0.021 0.000 0.993 88 T CA 0.130 62.240 62.100 0.018 0.000 0.979 88 T CB 1.158 70.026 68.868 0.000 0.000 0.967 88 T HN 1.334 nan 8.240 nan 0.000 0.441 89 A N 3.205 126.070 122.820 0.075 0.000 2.310 89 A HA 0.637 4.958 4.320 0.002 0.000 0.299 89 A C 0.161 177.764 177.584 0.031 0.000 1.147 89 A CA -0.617 51.445 52.037 0.041 0.000 0.818 89 A CB 0.345 19.378 19.000 0.055 0.000 1.096 89 A HN 0.720 nan 8.150 nan 0.000 0.495 90 D N 0.372 120.779 120.400 0.010 0.000 2.414 90 D HA 0.095 4.736 4.640 0.002 0.000 0.259 90 D C 1.265 177.572 176.300 0.012 0.000 1.269 90 D CA -0.275 53.730 54.000 0.009 0.000 1.028 90 D CB 0.554 41.354 40.800 0.001 0.000 1.093 90 D HN 0.636 nan 8.370 nan 0.000 0.545 91 K N 0.234 120.639 120.400 0.009 0.000 2.063 91 K HA -0.190 4.131 4.320 0.002 0.000 0.208 91 K C 0.890 177.494 176.600 0.007 0.000 1.048 91 K CA 1.626 57.919 56.287 0.009 0.000 0.928 91 K CB -0.031 32.472 32.500 0.006 0.000 0.713 91 K HN 0.374 nan 8.250 nan 0.000 0.442 92 D N -1.183 119.218 120.400 0.001 0.000 2.371 92 D HA -0.006 4.635 4.640 0.002 0.000 0.234 92 D C 0.994 177.290 176.300 -0.008 0.000 1.049 92 D CA 0.916 54.914 54.000 -0.003 0.000 0.907 92 D CB -0.034 40.763 40.800 -0.005 0.000 0.891 92 D HN 0.454 nan 8.370 nan 0.000 0.531 93 G N -0.965 107.832 108.800 -0.006 0.000 2.176 93 G HA2 -0.242 3.719 3.960 0.002 0.000 0.253 93 G HA3 -0.242 3.719 3.960 0.002 0.000 0.253 93 G C 0.059 174.936 174.900 -0.038 0.000 0.979 93 G CA 0.216 45.304 45.100 -0.018 0.000 0.641 93 G HN 0.407 nan 8.290 nan 0.000 0.530 94 V N 1.006 120.903 119.914 -0.030 0.000 2.394 94 V HA 0.748 4.869 4.120 0.002 0.000 0.282 94 V C 0.607 176.677 176.094 -0.039 0.000 1.031 94 V CA -0.146 62.130 62.300 -0.039 0.000 0.881 94 V CB 1.573 33.379 31.823 -0.029 0.000 0.982 94 V HN 1.114 nan 8.190 nan 0.000 0.451 95 A N 3.812 126.594 122.820 -0.064 0.000 2.341 95 A HA 0.520 4.841 4.320 0.002 0.000 0.326 95 A C -0.285 177.252 177.584 -0.078 0.000 1.402 95 A CA -0.601 51.392 52.037 -0.074 0.000 0.957 95 A CB -0.051 18.882 19.000 -0.111 0.000 1.151 95 A HN 0.760 nan 8.150 nan 0.000 0.533 96 D N 2.284 122.654 120.400 -0.049 0.000 2.316 96 D HA 0.332 4.973 4.640 0.002 0.000 0.245 96 D C -0.241 176.037 176.300 -0.037 0.000 1.171 96 D CA 0.354 54.336 54.000 -0.031 0.000 0.856 96 D CB 1.639 42.435 40.800 -0.007 0.000 1.090 96 D HN 0.189 nan 8.370 nan 0.000 0.476 97 V N 1.800 121.688 119.914 -0.042 0.000 2.435 97 V HA 0.499 4.620 4.120 0.002 0.000 0.290 97 V C 0.288 176.416 176.094 0.057 0.000 1.030 97 V CA -0.410 61.859 62.300 -0.051 0.000 0.881 97 V CB 1.756 33.486 31.823 -0.156 0.000 0.983 97 V HN 0.515 nan 8.190 nan 0.000 0.445 98 S N 5.658 121.395 115.700 0.062 0.000 2.614 98 S HA 0.669 5.140 4.470 0.002 0.000 0.259 98 S C -0.965 173.687 174.600 0.087 0.000 1.118 98 S CA -0.556 57.712 58.200 0.114 0.000 1.065 98 S CB 0.395 63.638 63.200 0.073 0.000 1.121 98 S HN 0.750 nan 8.310 nan 0.000 0.458 99 I N 0.364 121.007 120.570 0.122 0.000 3.174 99 I HA 0.772 4.943 4.170 0.002 0.000 0.313 99 I C -0.986 175.207 176.117 0.126 0.000 1.155 99 I CA -1.031 60.336 61.300 0.111 0.000 0.977 99 I CB 2.268 40.346 38.000 0.129 0.000 1.248 99 I HN 0.411 nan 8.210 nan 0.000 0.453 100 E N 1.007 121.271 120.200 0.107 0.000 2.248 100 E HA 0.461 4.812 4.350 0.002 0.000 0.267 100 E C -1.893 174.774 176.600 0.112 0.000 0.877 100 E CA -0.584 55.883 56.400 0.111 0.000 0.759 100 E CB 2.688 32.434 29.700 0.077 0.000 1.182 100 E HN 0.690 nan 8.360 nan 0.000 0.418 101 D N 0.349 120.826 120.400 0.129 0.000 2.780 101 D HA 0.281 4.922 4.640 0.002 0.000 0.242 101 D C -0.577 175.791 176.300 0.114 0.000 1.135 101 D CA -0.361 53.712 54.000 0.121 0.000 0.859 101 D CB 1.596 42.482 40.800 0.144 0.000 1.530 101 D HN 0.190 nan 8.370 nan 0.000 0.493 102 S N 1.542 117.298 115.700 0.094 0.000 2.568 102 S HA 0.126 4.597 4.470 0.002 0.000 0.232 102 S C 0.959 175.622 174.600 0.105 0.000 0.975 102 S CA -0.292 57.960 58.200 0.087 0.000 0.949 102 S CB 0.636 63.873 63.200 0.062 0.000 0.829 102 S HN 0.405 nan 8.310 nan 0.000 0.479 103 V N 1.494 121.485 119.914 0.128 0.000 3.013 103 V HA 0.281 4.402 4.120 0.002 0.000 0.238 103 V C 0.923 177.170 176.094 0.254 0.000 1.161 103 V CA 0.017 62.428 62.300 0.184 0.000 1.170 103 V CB -0.200 31.680 31.823 0.094 0.000 0.917 103 V HN 0.565 nan 8.190 nan 0.000 0.478 104 I N -0.508 120.168 120.570 0.178 0.000 2.993 104 I HA 0.413 4.584 4.170 0.002 0.000 0.286 104 I C 0.145 176.370 176.117 0.180 0.000 1.215 104 I CA 0.747 62.162 61.300 0.190 0.000 1.393 104 I CB 0.561 38.657 38.000 0.160 0.000 1.371 104 I HN 0.156 nan 8.210 nan 0.000 0.602 105 S N 3.264 119.059 115.700 0.160 0.000 2.607 105 S HA 0.555 5.026 4.470 0.002 0.000 0.273 105 S C 0.035 174.660 174.600 0.042 0.000 1.148 105 S CA -0.928 57.332 58.200 0.099 0.000 0.833 105 S CB 1.661 64.909 63.200 0.081 0.000 1.130 105 S HN 0.712 nan 8.310 nan 0.000 0.470 106 L N 2.274 123.510 121.223 0.021 0.000 2.607 106 L HA 0.335 4.676 4.340 0.002 0.000 0.228 106 L C 0.454 177.317 176.870 -0.011 0.000 1.123 106 L CA -0.018 54.809 54.840 -0.020 0.000 0.890 106 L CB -0.057 42.000 42.059 -0.003 0.000 1.103 106 L HN 0.681 nan 8.230 nan 0.000 0.468 107 S N -1.840 113.864 115.700 0.008 0.000 2.656 107 S HA 0.832 5.303 4.470 0.002 0.000 0.273 107 S C -0.005 174.607 174.600 0.019 0.000 1.168 107 S CA -0.175 58.029 58.200 0.007 0.000 0.817 107 S CB 2.175 65.377 63.200 0.004 0.000 1.146 107 S HN 0.284 nan 8.310 nan 0.000 0.475 108 G N 1.231 110.042 108.800 0.019 0.000 2.593 108 G HA2 -0.190 3.771 3.960 0.002 0.000 0.237 108 G HA3 -0.190 3.771 3.960 0.002 0.000 0.237 108 G C -0.098 174.843 174.900 0.068 0.000 1.312 108 G CA 0.446 45.559 45.100 0.021 0.000 0.896 108 G HN 0.799 nan 8.290 nan 0.000 0.574 109 D N -0.144 120.299 120.400 0.073 0.000 2.219 109 D HA -0.020 4.621 4.640 0.002 0.000 0.205 109 D C 1.606 178.117 176.300 0.351 0.000 0.970 109 D CA 1.602 55.705 54.000 0.172 0.000 0.851 109 D CB -0.208 40.688 40.800 0.159 0.000 0.943 109 D HN 0.685 nan 8.370 nan 0.000 0.488 110 H N -0.735 118.402 119.070 0.111 0.000 2.505 110 H HA 0.188 4.745 4.556 0.002 0.000 0.289 110 H C 0.416 175.887 175.328 0.237 0.000 1.052 110 H CA -0.799 55.359 56.048 0.184 0.000 1.156 110 H CB 0.365 30.180 29.762 0.089 0.000 1.507 110 H HN 0.019 nan 8.280 nan 0.000 0.548 111 C N 2.558 122.003 119.300 0.242 0.000 2.634 111 C HA 0.013 4.474 4.460 0.002 0.000 0.418 111 C C 2.036 176.985 174.990 -0.068 0.000 1.373 111 C CA -0.156 58.903 59.018 0.068 0.000 1.756 111 C CB -1.257 26.494 27.740 0.018 0.000 2.589 111 C HN 0.694 nan 8.230 nan 0.000 0.602 112 I N 5.049 125.531 120.570 -0.147 0.000 4.018 112 I HA 0.331 4.502 4.170 0.002 0.000 0.337 112 I C 0.262 176.189 176.117 -0.317 0.000 1.327 112 I CA -0.246 60.868 61.300 -0.310 0.000 1.100 112 I CB -0.415 37.426 38.000 -0.265 0.000 1.025 112 I HN 0.356 nan 8.210 nan 0.000 0.396 113 I N 3.735 124.161 120.570 -0.240 0.000 2.683 113 I HA 0.137 4.308 4.170 0.002 0.000 0.286 113 I C 1.548 177.561 176.117 -0.173 0.000 1.175 113 I CA 1.328 62.508 61.300 -0.200 0.000 1.429 113 I CB -0.175 37.746 38.000 -0.132 0.000 1.371 113 I HN 0.603 nan 8.210 nan 0.000 0.569 114 G N 6.084 114.795 108.800 -0.148 0.000 2.176 114 G HA2 -0.248 3.713 3.960 0.002 0.000 0.253 114 G HA3 -0.248 3.713 3.960 0.002 0.000 0.253 114 G C 0.626 175.454 174.900 -0.120 0.000 0.979 114 G CA -0.118 44.917 45.100 -0.109 0.000 0.641 114 G HN 0.590 nan 8.290 nan 0.000 0.530 115 R N -0.608 119.779 120.500 -0.188 0.000 2.730 115 R HA 0.721 5.062 4.340 0.002 0.000 0.228 115 R C -0.483 175.746 176.300 -0.118 0.000 1.312 115 R CA -0.265 55.717 56.100 -0.196 0.000 1.093 115 R CB 0.570 30.639 30.300 -0.385 0.000 1.583 115 R HN 0.114 nan 8.270 nan 0.000 0.535 116 T N 1.464 115.976 114.554 -0.071 0.000 2.807 116 T HA 0.323 4.673 4.350 0.002 0.000 0.279 116 T C -1.066 173.637 174.700 0.005 0.000 0.993 116 T CA -0.601 61.488 62.100 -0.018 0.000 0.970 116 T CB 1.257 70.135 68.868 0.017 0.000 0.950 116 T HN 0.142 nan 8.240 nan 0.000 0.441 117 L N 5.009 126.231 121.223 -0.001 0.000 2.292 117 L HA 0.714 5.055 4.340 0.002 0.000 0.284 117 L C -0.979 175.896 176.870 0.008 0.000 1.065 117 L CA -0.164 54.676 54.840 -0.000 0.000 0.806 117 L CB 0.920 42.996 42.059 0.028 0.000 1.175 117 L HN 0.429 nan 8.230 nan 0.000 0.431 118 V N 5.626 125.554 119.914 0.024 0.000 2.588 118 V HA 0.500 4.621 4.120 0.002 0.000 0.304 118 V C -0.616 175.509 176.094 0.051 0.000 1.042 118 V CA -0.783 61.495 62.300 -0.037 0.000 0.877 118 V CB 1.929 33.642 31.823 -0.184 0.000 0.996 118 V HN 0.559 nan 8.190 nan 0.000 0.425 119 V N 4.716 124.640 119.914 0.016 0.000 2.483 119 V HA 0.600 4.721 4.120 0.002 0.000 0.295 119 V C -0.521 175.526 176.094 -0.077 0.000 1.035 119 V CA -0.199 62.157 62.300 0.094 0.000 0.896 119 V CB 1.521 33.403 31.823 0.099 0.000 0.986 119 V HN 0.906 nan 8.190 nan 0.000 0.447 120 H N 3.413 122.527 119.070 0.073 0.000 2.595 120 H HA 0.321 4.877 4.556 0.001 0.000 0.346 120 H C 0.601 176.049 175.328 0.199 0.000 1.181 120 H CA -0.078 56.024 56.048 0.091 0.000 1.242 120 H CB 2.172 31.966 29.762 0.052 0.000 1.652 120 H HN 0.851 nan 8.280 nan 0.000 0.548 121 E N 0.997 121.378 120.200 0.300 0.000 2.085 121 E HA -0.128 4.223 4.350 0.002 0.000 0.194 121 E C 0.104 176.850 176.600 0.243 0.000 0.994 121 E CA 1.239 57.792 56.400 0.255 0.000 0.801 121 E CB 0.295 30.095 29.700 0.167 0.000 0.743 121 E HN 0.492 nan 8.360 nan 0.000 0.453 122 K N -1.285 119.202 120.400 0.146 0.000 2.283 122 K HA 0.561 4.882 4.320 0.002 0.000 0.257 122 K C -0.956 175.618 176.600 -0.045 0.000 1.066 122 K CA -0.413 55.854 56.287 -0.034 0.000 0.891 122 K CB 0.905 33.394 32.500 -0.019 0.000 1.438 122 K HN -0.040 nan 8.250 nan 0.000 0.464 123 A N 1.063 123.828 122.820 -0.091 0.000 2.498 123 A HA 0.043 4.364 4.320 0.002 0.000 0.239 123 A C -0.062 177.531 177.584 0.014 0.000 1.068 123 A CA 0.159 52.170 52.037 -0.043 0.000 0.766 123 A CB -0.238 18.737 19.000 -0.041 0.000 1.003 123 A HN 0.676 nan 8.150 nan 0.000 0.497 124 D N 1.331 121.766 120.400 0.058 0.000 2.383 124 D HA 0.077 4.718 4.640 0.002 0.000 0.252 124 D C 0.363 176.736 176.300 0.121 0.000 1.166 124 D CA -0.029 54.053 54.000 0.135 0.000 0.879 124 D CB 0.928 41.888 40.800 0.268 0.000 1.164 124 D HN 0.554 nan 8.370 nan 0.000 0.462 125 D N 3.830 124.296 120.400 0.111 0.000 2.349 125 D HA -0.072 4.569 4.640 0.002 0.000 0.224 125 D C 1.254 177.614 176.300 0.100 0.000 1.029 125 D CA -0.021 54.029 54.000 0.083 0.000 0.879 125 D CB -0.481 40.350 40.800 0.052 0.000 0.906 125 D HN 0.576 nan 8.370 nan 0.000 0.528 126 L N -1.886 119.434 121.223 0.163 0.000 4.560 126 L HA -0.213 4.128 4.340 0.002 0.000 0.415 126 L C 1.342 178.243 176.870 0.052 0.000 1.123 126 L CA 0.125 55.017 54.840 0.087 0.000 0.991 126 L CB -2.238 39.842 42.059 0.034 0.000 2.127 126 L HN 0.390 nan 8.230 nan 0.000 0.765 127 G N -0.780 108.114 108.800 0.156 0.000 2.148 127 G HA2 -0.300 3.661 3.960 0.002 0.000 0.254 127 G HA3 -0.300 3.661 3.960 0.002 0.000 0.254 127 G C 0.608 175.531 174.900 0.039 0.000 0.981 127 G CA 0.650 45.810 45.100 0.099 0.000 0.670 127 G HN 0.323 nan 8.290 nan 0.000 0.528 128 K N 0.470 120.893 120.400 0.037 0.000 2.478 128 K HA 0.313 4.634 4.320 0.002 0.000 0.205 128 K C 1.384 177.996 176.600 0.019 0.000 1.033 128 K CA 0.387 56.685 56.287 0.019 0.000 1.091 128 K CB 0.754 33.261 32.500 0.012 0.000 0.844 128 K HN 0.460 nan 8.250 nan 0.000 0.507 129 G N -0.423 108.393 108.800 0.026 0.000 2.616 129 G HA2 0.335 4.296 3.960 0.002 0.000 0.268 129 G HA3 0.335 4.296 3.960 0.002 0.000 0.268 129 G C 0.370 175.277 174.900 0.012 0.000 1.213 129 G CA -0.417 44.694 45.100 0.019 0.000 0.926 129 G HN 0.152 nan 8.290 nan 0.000 0.523 130 G N -0.056 108.748 108.800 0.008 0.000 4.125 130 G HA2 0.415 4.376 3.960 0.002 0.000 0.301 130 G HA3 0.415 4.376 3.960 0.002 0.000 0.301 130 G C 0.016 174.918 174.900 0.003 0.000 1.273 130 G CA -0.354 44.749 45.100 0.005 0.000 1.095 130 G HN 0.818 nan 8.290 nan 0.000 0.582 131 N N -2.326 116.376 118.700 0.003 0.000 2.732 131 N HA 0.189 4.930 4.740 0.002 0.000 0.259 131 N C 0.477 175.986 175.510 -0.002 0.000 1.402 131 N CA -0.966 52.084 53.050 0.000 0.000 0.829 131 N CB 0.916 39.403 38.487 -0.000 0.000 1.495 131 N HN -0.060 nan 8.380 nan 0.000 0.511 132 E N -0.433 119.765 120.200 -0.004 0.000 2.118 132 E HA -0.233 4.118 4.350 0.002 0.000 0.195 132 E C 0.564 177.157 176.600 -0.012 0.000 0.992 132 E CA 1.432 57.828 56.400 -0.007 0.000 0.804 132 E CB 0.033 29.729 29.700 -0.007 0.000 0.741 132 E HN 0.705 nan 8.360 nan 0.000 0.458 133 E N 0.666 120.856 120.200 -0.016 0.000 2.204 133 E HA -0.157 4.194 4.350 0.002 0.000 0.195 133 E C 1.925 178.499 176.600 -0.043 0.000 0.990 133 E CA 0.913 57.294 56.400 -0.032 0.000 0.821 133 E CB -0.221 29.462 29.700 -0.028 0.000 0.750 133 E HN 0.063 nan 8.360 nan 0.000 0.477 134 S N -0.899 114.790 115.700 -0.018 0.000 2.374 134 S HA -0.183 4.288 4.470 0.002 0.000 0.227 134 S C 1.774 176.395 174.600 0.034 0.000 1.037 134 S CA 2.039 60.241 58.200 0.003 0.000 1.024 134 S CB -0.578 62.635 63.200 0.022 0.000 0.861 134 S HN 0.565 nan 8.310 nan 0.000 0.456 135 T N -1.264 113.303 114.554 0.022 0.000 3.144 135 T HA 0.302 4.653 4.350 0.002 0.000 0.249 135 T C 1.148 175.864 174.700 0.026 0.000 1.089 135 T CA -0.175 61.948 62.100 0.039 0.000 0.989 135 T CB 0.075 68.947 68.868 0.006 0.000 0.992 135 T HN 0.476 nan 8.240 nan 0.000 0.540 136 K N 1.423 121.806 120.400 -0.028 0.000 2.225 136 K HA 0.114 4.435 4.320 0.002 0.000 0.204 136 K C 2.142 178.604 176.600 -0.230 0.000 1.047 136 K CA 1.199 57.448 56.287 -0.063 0.000 0.970 136 K CB 0.090 32.544 32.500 -0.077 0.000 0.939 136 K HN 0.453 nan 8.250 nan 0.000 0.472 137 T N -3.891 110.429 114.554 -0.390 0.000 2.993 137 T HA 0.257 4.608 4.350 0.002 0.000 0.260 137 T C 1.352 175.594 174.700 -0.763 0.000 0.939 137 T CA 0.446 62.160 62.100 -0.642 0.000 0.886 137 T CB 1.012 69.689 68.868 -0.318 0.000 1.209 137 T HN 0.339 nan 8.240 nan 0.000 0.518 138 G N 2.621 111.094 108.800 -0.545 0.000 2.159 138 G HA2 -0.305 3.656 3.960 0.002 0.000 0.256 138 G HA3 -0.305 3.656 3.960 0.002 0.000 0.256 138 G C 0.318 175.187 174.900 -0.053 0.000 0.977 138 G CA 0.046 45.026 45.100 -0.201 0.000 0.652 138 G HN 0.677 nan 8.290 nan 0.000 0.531 139 N N -1.845 116.811 118.700 -0.072 0.000 2.740 139 N HA -0.231 4.510 4.740 0.002 0.000 0.248 139 N C 1.142 176.649 175.510 -0.004 0.000 1.062 139 N CA 1.438 54.476 53.050 -0.021 0.000 0.704 139 N CB -1.370 37.114 38.487 -0.005 0.000 0.968 139 N HN 1.630 nan 8.380 nan 0.000 0.547 140 A N -0.335 122.466 122.820 -0.032 0.000 2.278 140 A HA 0.509 4.830 4.320 0.002 0.000 0.212 140 A C 1.531 179.155 177.584 0.066 0.000 1.213 140 A CA 1.193 53.201 52.037 -0.050 0.000 0.840 140 A CB -0.133 18.723 19.000 -0.240 0.000 0.866 140 A HN 1.157 nan 8.150 nan 0.000 0.489 141 G N 0.033 108.894 108.800 0.101 0.000 2.598 141 G HA2 -0.125 3.836 3.960 0.002 0.000 0.244 141 G HA3 -0.125 3.836 3.960 0.002 0.000 0.244 141 G C 0.408 175.484 174.900 0.294 0.000 1.302 141 G CA 0.167 45.365 45.100 0.163 0.000 0.903 141 G HN 1.749 nan 8.290 nan 0.000 0.575 142 S N -0.383 115.442 115.700 0.209 0.000 2.600 142 S HA 0.541 5.012 4.470 0.002 0.000 0.265 142 S C 0.484 175.138 174.600 0.091 0.000 1.325 142 S CA 0.272 58.563 58.200 0.152 0.000 1.002 142 S CB 0.986 64.231 63.200 0.075 0.000 0.921 142 S HN 0.805 nan 8.310 nan 0.000 0.554 143 R N 1.462 121.921 120.500 -0.068 0.000 2.235 143 R HA 0.318 4.659 4.340 0.002 0.000 0.338 143 R C 0.520 176.720 176.300 -0.167 0.000 1.087 143 R CA -0.258 55.660 56.100 -0.304 0.000 0.948 143 R CB 0.214 30.348 30.300 -0.276 0.000 1.099 143 R HN 0.645 nan 8.270 nan 0.000 0.483 144 L N 1.422 122.555 121.223 -0.150 0.000 2.131 144 L HA 0.132 4.473 4.340 0.002 0.000 0.206 144 L C 0.897 177.717 176.870 -0.083 0.000 1.087 144 L CA 0.757 55.547 54.840 -0.083 0.000 0.767 144 L CB 0.012 42.032 42.059 -0.064 0.000 0.917 144 L HN 0.590 nan 8.230 nan 0.000 0.441 145 A N -1.284 121.477 122.820 -0.098 0.000 2.606 145 A HA 0.637 4.957 4.320 0.002 0.000 0.293 145 A C -1.217 176.324 177.584 -0.072 0.000 1.082 145 A CA -0.479 51.515 52.037 -0.070 0.000 0.685 145 A CB 1.348 20.318 19.000 -0.051 0.000 1.284 145 A HN 0.251 nan 8.150 nan 0.000 0.408 146 c N -1.122 117.448 118.600 -0.050 0.000 3.306 146 c HA 1.044 5.615 4.570 0.002 0.000 0.335 146 c C 0.037 174.115 174.090 -0.019 0.000 1.382 146 c CA -0.040 56.264 56.329 -0.041 0.000 1.254 146 c CB 1.194 43.657 42.510 -0.078 0.000 1.555 146 c HN 2.488 nan 8.230 nan 0.000 0.463 147 G N -0.128 108.668 108.800 -0.007 0.000 2.646 147 G HA2 0.634 4.595 3.960 0.002 0.000 0.291 147 G HA3 0.634 4.595 3.960 0.002 0.000 0.291 147 G C -1.595 173.301 174.900 -0.006 0.000 1.445 147 G CA -0.489 44.609 45.100 -0.004 0.000 0.814 147 G HN 1.331 nan 8.290 nan 0.000 0.495 148 V N 1.077 120.984 119.914 -0.013 0.000 2.583 148 V HA 0.285 4.406 4.120 0.002 0.000 0.287 148 V C 0.556 176.628 176.094 -0.038 0.000 1.051 148 V CA -0.282 62.001 62.300 -0.028 0.000 1.010 148 V CB 1.259 33.067 31.823 -0.025 0.000 0.988 148 V HN 0.527 nan 8.190 nan 0.000 0.478 149 I N 4.322 124.843 120.570 -0.081 0.000 2.379 149 I HA 0.411 4.581 4.170 0.002 0.000 0.290 149 I C 0.978 177.024 176.117 -0.118 0.000 1.063 149 I CA 0.543 61.766 61.300 -0.128 0.000 1.351 149 I CB 0.585 38.414 38.000 -0.284 0.000 1.410 149 I HN 0.749 nan 8.210 nan 0.000 0.505 150 G N 6.516 115.272 108.800 -0.072 0.000 2.454 150 G HA2 0.667 4.628 3.960 0.002 0.000 0.329 150 G HA3 0.667 4.628 3.960 0.002 0.000 0.329 150 G C -0.388 174.484 174.900 -0.047 0.000 1.177 150 G CA -0.831 44.237 45.100 -0.053 0.000 0.951 150 G HN 0.480 nan 8.290 nan 0.000 0.485 151 I N 1.174 121.721 120.570 -0.037 0.000 2.618 151 I HA 0.325 4.496 4.170 0.002 0.000 0.284 151 I C 0.918 177.035 176.117 -0.001 0.000 1.146 151 I CA 0.196 61.484 61.300 -0.020 0.000 1.425 151 I CB 0.951 38.941 38.000 -0.016 0.000 1.383 151 I HN 0.495 nan 8.210 nan 0.000 0.562 152 A N 6.144 128.972 122.820 0.014 0.000 2.350 152 A HA 0.506 4.827 4.320 0.002 0.000 0.318 152 A C -0.359 177.244 177.584 0.033 0.000 1.132 152 A CA -0.601 51.451 52.037 0.024 0.000 0.811 152 A CB 1.346 20.366 19.000 0.033 0.000 1.313 152 A HN 0.716 nan 8.150 nan 0.000 0.454 153 Q N 0.000 119.820 119.800 0.034 0.000 2.315 153 Q HA 0.000 4.341 4.340 0.002 0.000 0.214 153 Q CA 0.000 55.826 55.803 0.038 0.000 1.022 153 Q CB 0.000 28.758 28.738 0.032 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481