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 3ls2_1_C DATA FIRST_RESID 2 DATA SEQUENCE LENISSVKVS GGWHKQYTHS AVSTHCTMRF AVFLPPGASE SNKVPVLYWL DATA SEQUENCE SGLTCTDENF MQKAGAFKKA AELGIAIVAP DTSPRGDNVP NEDSYDFAQG DATA SEQUENCE AGFYVNATQA PYNTHFNMYD YVVNELPALI EQHFPVTSTK AISGHSMGGH DATA SEQUENCE GALMIALKNP QDYVSASAFS PIVNPINCPW GVKAFTGYLG ADKTTWAQYD DATA SEQUENCE SCKLMAKAEQ SNYLPMLVSQ GDADNFLDEQ LKPQNLVAVA KQKDYPLTLE DATA SEQUENCE MQTGYDHSYF FISSFIDQHL VFHHQYLS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.904 176.870 0.057 0.000 1.165 2 L CA 0.000 54.857 54.840 0.029 0.000 0.813 2 L CB 0.000 41.922 42.059 -0.228 0.000 0.961 3 E N 3.222 123.496 120.200 0.124 0.000 2.224 3 E HA 0.403 4.753 4.350 -0.000 0.000 0.265 3 E C -1.184 175.445 176.600 0.048 0.000 0.878 3 E CA -0.768 55.679 56.400 0.078 0.000 0.759 3 E CB 1.431 31.151 29.700 0.033 0.000 1.164 3 E HN 0.626 nan 8.360 nan 0.000 0.414 4 N N 4.563 123.228 118.700 -0.059 0.000 2.430 4 N HA 0.106 4.845 4.740 -0.000 0.000 0.265 4 N C 0.612 175.944 175.510 -0.297 0.000 1.100 4 N CA 0.020 52.797 53.050 -0.455 0.000 0.961 4 N CB 0.602 38.823 38.487 -0.443 0.000 1.075 4 N HN 0.646 nan 8.380 nan 0.000 0.478 5 I N 0.156 120.537 120.570 -0.314 0.000 4.035 5 I HA 0.336 4.506 4.170 -0.000 0.000 0.321 5 I C -0.100 175.931 176.117 -0.144 0.000 1.289 5 I CA -0.229 60.967 61.300 -0.173 0.000 1.236 5 I CB 0.035 37.965 38.000 -0.116 0.000 1.076 5 I HN 0.387 nan 8.210 nan 0.000 0.418 6 S N -0.112 115.474 115.700 -0.190 0.000 2.550 6 S HA 0.707 5.177 4.470 -0.000 0.000 0.270 6 S C -0.600 173.943 174.600 -0.095 0.000 1.145 6 S CA -0.505 57.640 58.200 -0.092 0.000 0.852 6 S CB 2.185 65.371 63.200 -0.023 0.000 1.119 6 S HN 0.202 nan 8.310 nan 0.000 0.465 7 S N 0.584 116.297 115.700 0.022 0.000 2.562 7 S HA 0.708 5.178 4.470 -0.000 0.000 0.274 7 S C -1.869 172.888 174.600 0.261 0.000 1.160 7 S CA -0.408 57.869 58.200 0.129 0.000 0.933 7 S CB 1.343 64.582 63.200 0.066 0.000 1.100 7 S HN 1.887 nan 8.310 nan 0.000 0.468 8 V N 5.355 125.470 119.914 0.335 0.000 2.817 8 V HA 0.562 4.682 4.120 -0.000 0.000 0.303 8 V C -0.742 175.258 176.094 -0.156 0.000 1.151 8 V CA -0.767 61.619 62.300 0.143 0.000 0.929 8 V CB 1.881 33.722 31.823 0.031 0.000 1.030 8 V HN 0.977 nan 8.190 nan 0.000 0.427 9 K N 4.115 124.096 120.400 -0.698 0.000 2.350 9 K HA 0.631 4.951 4.320 -0.000 0.000 0.279 9 K C -1.230 175.023 176.600 -0.579 0.000 1.027 9 K CA -0.019 55.564 56.287 -1.173 0.000 0.969 9 K CB 1.388 33.065 32.500 -1.373 0.000 0.954 9 K HN 0.686 nan 8.250 nan 0.000 0.474 10 V N 3.426 123.050 119.914 -0.482 0.000 2.752 10 V HA 0.149 4.269 4.120 -0.000 0.000 0.302 10 V C -0.796 175.185 176.094 -0.189 0.000 1.133 10 V CA -0.224 61.862 62.300 -0.357 0.000 0.919 10 V CB 1.717 33.182 31.823 -0.596 0.000 1.026 10 V HN 0.986 nan 8.190 nan 0.000 0.429 11 S N 4.643 120.268 115.700 -0.126 0.000 3.614 11 S HA -0.176 4.294 4.470 -0.000 0.000 0.360 11 S C 1.485 176.096 174.600 0.018 0.000 1.023 11 S CA 1.619 59.805 58.200 -0.023 0.000 1.114 11 S CB -1.399 61.825 63.200 0.040 0.000 0.907 11 S HN 2.734 nan 8.310 nan 0.000 0.470 12 G N -1.193 107.562 108.800 -0.074 0.000 2.267 12 G HA2 -0.207 3.752 3.960 -0.000 0.000 0.257 12 G HA3 -0.207 3.752 3.960 -0.000 0.000 0.257 12 G C 0.504 175.356 174.900 -0.081 0.000 0.998 12 G CA 0.527 45.589 45.100 -0.063 0.000 0.620 12 G HN 1.524 nan 8.290 nan 0.000 0.529 13 G N -1.609 107.161 108.800 -0.049 0.000 2.795 13 G HA2 0.573 4.533 3.960 -0.000 0.000 0.267 13 G HA3 0.573 4.533 3.960 -0.000 0.000 0.267 13 G C -1.026 173.690 174.900 -0.306 0.000 1.362 13 G CA -0.795 44.237 45.100 -0.113 0.000 1.048 13 G HN 0.369 nan 8.290 nan 0.000 0.547 14 W N -0.555 120.657 121.300 -0.146 0.000 2.739 14 W HA 0.430 5.090 4.660 -0.000 0.000 0.331 14 W C -0.370 176.194 176.519 0.075 0.000 1.049 14 W CA -0.718 56.617 57.345 -0.017 0.000 1.234 14 W CB 1.445 30.888 29.460 -0.027 0.000 1.404 14 W HN 0.493 nan 8.180 nan 0.000 0.477 15 H N 3.828 123.025 119.070 0.211 0.000 2.519 15 H HA 0.508 5.064 4.556 -0.000 0.000 0.316 15 H C -1.049 174.384 175.328 0.175 0.000 1.065 15 H CA -0.161 55.999 56.048 0.187 0.000 1.264 15 H CB 0.853 30.580 29.762 -0.059 0.000 1.413 15 H HN 0.509 nan 8.280 nan 0.000 0.465 16 K N 4.433 124.659 120.400 -0.289 0.000 2.422 16 K HA 0.284 4.604 4.320 -0.000 0.000 0.251 16 K C -0.693 175.695 176.600 -0.354 0.000 0.933 16 K CA -0.832 55.303 56.287 -0.254 0.000 0.798 16 K CB 2.904 35.383 32.500 -0.035 0.000 1.238 16 K HN 0.603 nan 8.250 nan 0.000 0.428 17 Q N 1.585 121.142 119.800 -0.404 0.000 2.274 17 Q HA 0.443 4.782 4.340 -0.000 0.000 0.260 17 Q C -1.296 174.381 176.000 -0.539 0.000 0.974 17 Q CA -0.740 54.877 55.803 -0.310 0.000 0.876 17 Q CB 1.472 30.116 28.738 -0.156 0.000 1.297 17 Q HN 0.433 nan 8.270 nan 0.000 0.446 18 Y N -0.464 119.538 120.300 -0.496 0.000 2.581 18 Y HA 0.496 5.046 4.550 -0.000 0.000 0.345 18 Y C -0.006 175.636 175.900 -0.430 0.000 1.036 18 Y CA -0.803 56.991 58.100 -0.510 0.000 1.042 18 Y CB 2.417 40.444 38.460 -0.722 0.000 1.289 18 Y HN 0.603 nan 8.280 nan 0.000 0.471 19 T N -1.336 113.227 114.554 0.014 0.000 2.907 19 T HA 0.818 5.168 4.350 -0.000 0.000 0.292 19 T C -1.268 173.611 174.700 0.298 0.000 1.043 19 T CA -0.778 61.405 62.100 0.139 0.000 1.003 19 T CB 2.013 70.922 68.868 0.069 0.000 1.084 19 T HN 0.923 nan 8.240 nan 0.000 0.483 20 H N -1.643 117.515 119.070 0.147 0.000 3.068 20 H HA 0.629 5.184 4.556 -0.000 0.000 0.342 20 H C -1.411 174.003 175.328 0.142 0.000 1.284 20 H CA -1.112 55.030 56.048 0.157 0.000 1.181 20 H CB 0.838 30.743 29.762 0.239 0.000 1.898 20 H HN 0.508 nan 8.280 nan 0.000 0.540 21 S N 1.366 117.067 115.700 0.002 0.000 2.405 21 S HA 0.489 4.959 4.470 -0.000 0.000 0.291 21 S C 0.192 174.706 174.600 -0.143 0.000 1.137 21 S CA -0.180 57.975 58.200 -0.075 0.000 1.061 21 S CB 0.130 63.334 63.200 0.006 0.000 1.001 21 S HN 0.758 nan 8.310 nan 0.000 0.507 22 A N 3.594 126.258 122.820 -0.260 0.000 2.366 22 A HA 0.434 4.754 4.320 -0.000 0.000 0.272 22 A C 1.146 178.685 177.584 -0.076 0.000 1.135 22 A CA -0.650 51.309 52.037 -0.130 0.000 0.804 22 A CB 0.278 19.242 19.000 -0.061 0.000 1.064 22 A HN 0.635 nan 8.150 nan 0.000 0.499 23 V N 2.869 122.756 119.914 -0.046 0.000 2.407 23 V HA -0.178 3.942 4.120 -0.000 0.000 0.245 23 V C 2.768 178.730 176.094 -0.220 0.000 1.041 23 V CA 2.533 64.729 62.300 -0.172 0.000 1.040 23 V CB -0.753 31.017 31.823 -0.089 0.000 0.671 23 V HN 1.089 nan 8.190 nan 0.000 0.455 24 S N 1.257 116.941 115.700 -0.026 0.000 2.382 24 S HA -0.199 4.271 4.470 -0.000 0.000 0.228 24 S C 1.850 176.467 174.600 0.029 0.000 1.027 24 S CA 1.837 60.056 58.200 0.032 0.000 0.991 24 S CB -0.794 62.490 63.200 0.141 0.000 0.823 24 S HN 0.721 nan 8.310 nan 0.000 0.469 25 T N -2.963 111.597 114.554 0.010 0.000 3.086 25 T HA 0.221 4.571 4.350 -0.000 0.000 0.250 25 T C 0.358 175.136 174.700 0.130 0.000 1.074 25 T CA 0.051 62.153 62.100 0.002 0.000 0.988 25 T CB -0.689 68.087 68.868 -0.153 0.000 0.988 25 T HN 0.508 nan 8.240 nan 0.000 0.530 26 H N 0.755 119.838 119.070 0.021 0.000 2.690 26 H HA -0.167 4.389 4.556 -0.000 0.000 0.309 26 H C 0.508 175.913 175.328 0.128 0.000 1.138 26 H CA 1.019 57.095 56.048 0.047 0.000 1.142 26 H CB -2.048 27.673 29.762 -0.068 0.000 1.410 26 H HN 0.884 nan 8.280 nan 0.000 0.409 27 C N -3.414 115.939 119.300 0.088 0.000 3.320 27 C HA 0.555 5.015 4.460 -0.000 0.000 0.335 27 C C 0.606 175.551 174.990 -0.074 0.000 1.430 27 C CA -0.728 58.299 59.018 0.016 0.000 1.271 27 C CB 1.606 29.321 27.740 -0.042 0.000 1.609 27 C HN 0.334 nan 8.230 nan 0.000 0.457 28 T N 3.235 117.748 114.554 -0.068 0.000 2.851 28 T HA 0.502 4.852 4.350 -0.000 0.000 0.298 28 T C 0.012 174.656 174.700 -0.093 0.000 0.977 28 T CA 0.226 62.280 62.100 -0.077 0.000 1.126 28 T CB 0.267 69.119 68.868 -0.027 0.000 0.916 28 T HN 0.615 nan 8.240 nan 0.000 0.529 29 M N 2.866 122.406 119.600 -0.100 0.000 2.535 29 M HA 0.486 4.966 4.480 -0.000 0.000 0.314 29 M C -0.126 176.317 176.300 0.237 0.000 1.153 29 M CA -0.732 54.569 55.300 0.001 0.000 0.924 29 M CB 2.290 34.850 32.600 -0.067 0.000 1.710 29 M HN 0.504 nan 8.290 nan 0.000 0.451 30 R N 2.294 122.922 120.500 0.212 0.000 2.562 30 R HA 0.785 5.125 4.340 -0.000 0.000 0.298 30 R C -1.762 174.735 176.300 0.329 0.000 0.961 30 R CA -0.300 55.918 56.100 0.196 0.000 0.881 30 R CB 1.543 31.895 30.300 0.087 0.000 1.159 30 R HN 0.622 nan 8.270 nan 0.000 0.450 31 F N 0.783 120.883 119.950 0.250 0.000 2.643 31 F HA 0.860 5.387 4.527 -0.000 0.000 0.314 31 F C -1.564 174.353 175.800 0.195 0.000 1.096 31 F CA -1.197 56.941 58.000 0.230 0.000 0.953 31 F CB 1.387 40.537 39.000 0.250 0.000 1.345 31 F HN 0.532 nan 8.300 nan 0.000 0.468 32 A N 1.208 124.265 122.820 0.395 0.000 2.380 32 A HA 0.898 5.218 4.320 -0.000 0.000 0.315 32 A C -1.634 176.115 177.584 0.274 0.000 1.101 32 A CA -0.898 51.266 52.037 0.211 0.000 0.771 32 A CB 1.702 20.835 19.000 0.221 0.000 1.287 32 A HN 0.933 nan 8.150 nan 0.000 0.436 33 V N 1.008 121.002 119.914 0.134 0.000 2.841 33 V HA 0.575 4.695 4.120 -0.000 0.000 0.310 33 V C -1.391 174.805 176.094 0.169 0.000 1.090 33 V CA -0.381 61.969 62.300 0.084 0.000 0.930 33 V CB 1.812 33.538 31.823 -0.162 0.000 1.014 33 V HN 0.859 nan 8.190 nan 0.000 0.425 34 F N 5.093 125.098 119.950 0.091 0.000 2.460 34 F HA 0.726 5.253 4.527 -0.000 0.000 0.341 34 F C -1.031 174.839 175.800 0.117 0.000 1.130 34 F CA -0.798 57.303 58.000 0.167 0.000 0.962 34 F CB 1.192 40.404 39.000 0.353 0.000 1.171 34 F HN 0.333 nan 8.300 nan 0.000 0.436 35 L N 8.840 129.685 121.223 -0.630 0.000 2.272 35 L HA 0.485 4.825 4.340 -0.000 0.000 0.289 35 L C -2.122 174.240 176.870 -0.845 0.000 1.032 35 L CA -2.025 52.520 54.840 -0.493 0.000 0.810 35 L CB 1.526 43.509 42.059 -0.127 0.000 1.205 35 L HN 0.461 nan 8.230 nan 0.000 0.422 36 P HA 0.180 nan 4.420 nan 0.000 0.272 36 P C -2.647 174.584 177.300 -0.115 0.000 1.240 36 P CA -1.591 61.322 63.100 -0.312 0.000 0.791 36 P CB -0.187 31.500 31.700 -0.022 0.000 0.978 37 P HA 0.064 nan 4.420 nan 0.000 0.264 37 P C 0.982 178.305 177.300 0.038 0.000 1.193 37 P CA 1.374 64.497 63.100 0.039 0.000 0.763 37 P CB -0.332 31.400 31.700 0.053 0.000 0.810 38 G N 2.061 110.890 108.800 0.048 0.000 2.157 38 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.248 38 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.248 38 G C 0.360 175.277 174.900 0.029 0.000 0.979 38 G CA -0.099 45.024 45.100 0.038 0.000 0.650 38 G HN 0.837 nan 8.290 nan 0.000 0.529 39 A N 0.289 123.122 122.820 0.022 0.000 2.396 39 A HA 0.786 5.106 4.320 -0.000 0.000 0.279 39 A C 0.739 178.336 177.584 0.022 0.000 1.165 39 A CA 1.131 53.178 52.037 0.018 0.000 0.824 39 A CB 0.312 19.314 19.000 0.004 0.000 1.100 39 A HN 2.082 nan 8.150 nan 0.000 0.516 40 S N 1.352 117.063 115.700 0.019 0.000 2.688 40 S HA 0.474 4.944 4.470 -0.000 0.000 0.275 40 S C 0.297 174.902 174.600 0.008 0.000 1.175 40 S CA -0.609 57.598 58.200 0.012 0.000 0.818 40 S CB 0.660 63.864 63.200 0.008 0.000 1.157 40 S HN 0.470 nan 8.310 nan 0.000 0.482 41 E N 1.250 121.450 120.200 -0.000 0.000 2.160 41 E HA -0.058 4.292 4.350 -0.000 0.000 0.195 41 E C 1.724 178.323 176.600 -0.002 0.000 0.991 41 E CA 1.592 57.989 56.400 -0.005 0.000 0.810 41 E CB -0.498 29.194 29.700 -0.012 0.000 0.742 41 E HN 0.590 nan 8.360 nan 0.000 0.466 42 S N 0.596 116.297 115.700 0.001 0.000 2.470 42 S HA -0.054 4.416 4.470 -0.000 0.000 0.225 42 S C 1.048 175.652 174.600 0.008 0.000 1.006 42 S CA 0.315 58.516 58.200 0.003 0.000 0.934 42 S CB 0.038 63.240 63.200 0.003 0.000 0.778 42 S HN 0.135 nan 8.310 nan 0.000 0.517 43 N N 1.445 120.152 118.700 0.012 0.000 2.723 43 N HA 0.204 4.944 4.740 -0.000 0.000 0.290 43 N C -1.063 174.459 175.510 0.020 0.000 1.882 43 N CA -0.191 52.869 53.050 0.017 0.000 0.851 43 N CB 0.222 38.722 38.487 0.021 0.000 1.234 43 N HN 0.018 nan 8.380 nan 0.000 0.491 44 K N -0.046 120.365 120.400 0.017 0.000 2.380 44 K HA 0.212 4.532 4.320 -0.000 0.000 0.267 44 K C -0.012 176.604 176.600 0.026 0.000 0.990 44 K CA -0.093 56.207 56.287 0.021 0.000 0.946 44 K CB 0.759 33.268 32.500 0.014 0.000 0.937 44 K HN 0.220 nan 8.250 nan 0.000 0.491 45 V N -0.453 119.479 119.914 0.029 0.000 2.914 45 V HA 0.588 4.708 4.120 -0.000 0.000 0.314 45 V C -2.517 173.598 176.094 0.035 0.000 1.084 45 V CA -2.645 59.677 62.300 0.037 0.000 0.963 45 V CB 1.646 33.492 31.823 0.039 0.000 1.025 45 V HN 0.677 nan 8.190 nan 0.000 0.432 46 P HA 0.332 nan 4.420 nan 0.000 0.274 46 P C -0.864 176.457 177.300 0.035 0.000 1.246 46 P CA -0.135 62.994 63.100 0.047 0.000 0.795 46 P CB 1.476 33.216 31.700 0.068 0.000 1.006 47 V N 1.980 121.904 119.914 0.017 0.000 2.656 47 V HA 0.315 4.435 4.120 -0.000 0.000 0.307 47 V C -0.010 176.055 176.094 -0.048 0.000 1.051 47 V CA -0.780 61.481 62.300 -0.066 0.000 0.893 47 V CB 1.718 33.420 31.823 -0.201 0.000 0.999 47 V HN 0.404 nan 8.190 nan 0.000 0.426 48 L N 5.083 126.252 121.223 -0.089 0.000 2.298 48 L HA 0.602 4.942 4.340 -0.000 0.000 0.284 48 L C -1.079 175.711 176.870 -0.134 0.000 1.013 48 L CA -0.065 54.753 54.840 -0.037 0.000 0.824 48 L CB 0.837 42.918 42.059 0.036 0.000 1.221 48 L HN 0.543 nan 8.230 nan 0.000 0.418 49 Y N 4.530 124.843 120.300 0.021 0.000 2.304 49 Y HA 0.294 4.843 4.550 -0.000 0.000 0.328 49 Y C -0.323 175.572 175.900 -0.008 0.000 1.123 49 Y CA 0.216 58.317 58.100 0.003 0.000 1.218 49 Y CB 1.046 39.498 38.460 -0.012 0.000 1.207 49 Y HN 0.611 nan 8.280 nan 0.000 0.495 50 W N 7.040 128.265 121.300 -0.124 0.000 2.538 50 W HA 0.556 5.216 4.660 -0.000 0.000 0.322 50 W C -2.232 174.188 176.519 -0.166 0.000 1.028 50 W CA -1.121 56.062 57.345 -0.269 0.000 1.228 50 W CB 1.030 30.055 29.460 -0.724 0.000 1.356 50 W HN 0.430 nan 8.180 nan 0.000 0.452 51 L N 5.987 126.687 121.223 -0.871 0.000 2.282 51 L HA 0.325 4.665 4.340 -0.000 0.000 0.288 51 L C 0.630 177.067 176.870 -0.722 0.000 1.033 51 L CA -0.422 54.030 54.840 -0.646 0.000 0.807 51 L CB 1.659 43.219 42.059 -0.832 0.000 1.209 51 L HN 0.260 nan 8.230 nan 0.000 0.423 52 S N 0.907 116.523 115.700 -0.140 0.000 2.693 52 S HA 0.632 5.102 4.470 -0.000 0.000 0.276 52 S C 0.419 175.092 174.600 0.120 0.000 1.192 52 S CA -0.430 57.841 58.200 0.118 0.000 0.994 52 S CB 1.804 65.223 63.200 0.366 0.000 1.012 52 S HN 0.756 nan 8.310 nan 0.000 0.550 53 G N -0.187 108.716 108.800 0.171 0.000 2.568 53 G HA2 0.545 4.505 3.960 -0.000 0.000 0.293 53 G HA3 0.545 4.505 3.960 -0.000 0.000 0.293 53 G C -0.548 174.332 174.900 -0.033 0.000 1.347 53 G CA -1.028 44.071 45.100 -0.002 0.000 1.039 53 G HN 0.630 nan 8.290 nan 0.000 0.523 54 L N 0.915 122.023 121.223 -0.191 0.000 2.615 54 L HA 0.011 4.351 4.340 -0.000 0.000 0.284 54 L C 1.851 178.735 176.870 0.024 0.000 1.237 54 L CA 1.461 56.203 54.840 -0.163 0.000 0.905 54 L CB 0.082 41.964 42.059 -0.296 0.000 1.149 54 L HN 1.137 nan 8.230 nan 0.000 0.499 55 T N -0.790 113.787 114.554 0.038 0.000 7.679 55 T HA -0.249 4.101 4.350 -0.000 0.000 0.300 55 T C 0.388 175.140 174.700 0.087 0.000 2.098 55 T CA 0.778 62.929 62.100 0.085 0.000 3.313 55 T CB -2.168 66.778 68.868 0.129 0.000 1.898 55 T HN 0.589 nan 8.240 nan 0.000 1.144 56 C N 2.762 122.124 119.300 0.104 0.000 2.500 56 C HA 0.807 5.267 4.460 -0.000 0.000 0.367 56 C C 1.728 176.786 174.990 0.112 0.000 1.283 56 C CA 0.123 59.218 59.018 0.129 0.000 2.456 56 C CB 1.152 29.022 27.740 0.217 0.000 2.457 56 C HN 0.945 nan 8.230 nan 0.000 0.632 57 T N -1.652 112.972 114.554 0.117 0.000 2.644 57 T HA 0.315 4.665 4.350 -0.000 0.000 0.253 57 T C 0.815 175.622 174.700 0.179 0.000 0.910 57 T CA 0.085 62.258 62.100 0.122 0.000 1.066 57 T CB 0.420 69.343 68.868 0.090 0.000 1.484 57 T HN 0.713 nan 8.240 nan 0.000 0.560 58 D N -0.078 120.437 120.400 0.193 0.000 2.234 58 D HA -0.100 4.540 4.640 -0.000 0.000 0.205 58 D C 1.401 177.840 176.300 0.231 0.000 0.962 58 D CA 0.750 54.902 54.000 0.253 0.000 0.855 58 D CB -0.234 40.727 40.800 0.267 0.000 0.951 58 D HN 0.761 nan 8.370 nan 0.000 0.500 59 E N 0.774 121.064 120.200 0.150 0.000 2.150 59 E HA -0.111 4.239 4.350 -0.000 0.000 0.193 59 E C 1.922 178.495 176.600 -0.044 0.000 0.985 59 E CA 0.346 56.795 56.400 0.082 0.000 0.814 59 E CB -0.116 29.611 29.700 0.045 0.000 0.752 59 E HN 0.369 nan 8.360 nan 0.000 0.466 60 N N 0.905 119.554 118.700 -0.085 0.000 2.018 60 N HA -0.197 4.543 4.740 -0.000 0.000 0.196 60 N C 1.838 176.967 175.510 -0.636 0.000 1.043 60 N CA 1.292 54.121 53.050 -0.370 0.000 0.856 60 N CB -0.440 37.855 38.487 -0.320 0.000 1.042 60 N HN 0.131 nan 8.380 nan 0.000 0.423 61 F N 1.982 121.636 119.950 -0.493 0.000 2.102 61 F HA -0.078 4.448 4.527 -0.000 0.000 0.298 61 F C 2.455 177.976 175.800 -0.466 0.000 1.105 61 F CA 1.164 58.868 58.000 -0.493 0.000 1.239 61 F CB -0.141 38.565 39.000 -0.491 0.000 0.991 61 F HN -0.106 nan 8.300 nan 0.000 0.474 62 M N 0.049 119.609 119.600 -0.066 0.000 2.202 62 M HA -0.227 4.253 4.480 -0.000 0.000 0.262 62 M C 1.935 178.097 176.300 -0.231 0.000 1.063 62 M CA 1.660 56.929 55.300 -0.053 0.000 1.097 62 M CB -1.352 31.439 32.600 0.318 0.000 1.382 62 M HN 0.387 nan 8.290 nan 0.000 0.413 63 Q N -0.810 118.817 119.800 -0.288 0.000 2.373 63 Q HA 0.013 4.353 4.340 -0.000 0.000 0.210 63 Q C 1.452 177.228 176.000 -0.372 0.000 0.913 63 Q CA 0.571 56.209 55.803 -0.275 0.000 0.911 63 Q CB 0.481 29.088 28.738 -0.218 0.000 1.040 63 Q HN 0.499 nan 8.270 nan 0.000 0.521 64 K N -0.620 119.468 120.400 -0.520 0.000 2.380 64 K HA 0.281 4.601 4.320 -0.000 0.000 0.198 64 K C 1.482 177.783 176.600 -0.499 0.000 1.070 64 K CA 0.441 56.424 56.287 -0.507 0.000 1.040 64 K CB 0.790 32.950 32.500 -0.567 0.000 0.903 64 K HN -0.013 nan 8.250 nan 0.000 0.549 65 A N 1.265 123.642 122.820 -0.739 0.000 1.975 65 A HA 0.157 4.476 4.320 -0.000 0.000 0.215 65 A C 1.490 178.607 177.584 -0.778 0.000 1.170 65 A CA 0.988 52.508 52.037 -0.861 0.000 0.656 65 A CB -0.535 17.418 19.000 -1.746 0.000 0.821 65 A HN 0.337 nan 8.150 nan 0.000 0.449 66 G N -1.373 106.933 108.800 -0.823 0.000 2.295 66 G HA2 0.008 3.968 3.960 -0.000 0.000 0.287 66 G HA3 0.008 3.968 3.960 -0.000 0.000 0.287 66 G C 0.723 175.229 174.900 -0.657 0.000 1.055 66 G CA 0.598 45.320 45.100 -0.629 0.000 0.922 66 G HN 1.433 nan 8.290 nan 0.000 0.503 67 A N -1.028 121.201 122.820 -0.984 0.000 2.275 67 A HA 0.619 4.939 4.320 -0.000 0.000 0.212 67 A C 1.750 179.000 177.584 -0.556 0.000 1.201 67 A CA 1.025 52.655 52.037 -0.678 0.000 0.843 67 A CB -0.153 18.475 19.000 -0.620 0.000 0.873 67 A HN 0.579 nan 8.150 nan 0.000 0.492 68 F N 0.499 120.152 119.950 -0.495 0.000 2.134 68 F HA -0.143 4.384 4.527 -0.000 0.000 0.299 68 F C 2.338 177.954 175.800 -0.307 0.000 1.097 68 F CA 1.554 59.153 58.000 -0.669 0.000 1.264 68 F CB -0.029 38.531 39.000 -0.735 0.000 1.001 68 F HN 0.162 nan 8.300 nan 0.000 0.479 69 K N 0.966 121.344 120.400 -0.038 0.000 2.026 69 K HA -0.258 4.062 4.320 -0.000 0.000 0.208 69 K C 2.174 178.779 176.600 0.008 0.000 1.048 69 K CA 1.694 57.978 56.287 -0.006 0.000 0.929 69 K CB -0.097 32.380 32.500 -0.038 0.000 0.713 69 K HN -0.020 nan 8.250 nan 0.000 0.439 70 K N 0.531 120.917 120.400 -0.023 0.000 2.103 70 K HA 0.028 4.348 4.320 -0.000 0.000 0.204 70 K C 1.700 178.327 176.600 0.045 0.000 1.052 70 K CA 1.376 57.663 56.287 -0.000 0.000 0.945 70 K CB -0.315 32.178 32.500 -0.011 0.000 0.722 70 K HN 0.220 nan 8.250 nan 0.000 0.443 71 A N 0.587 123.458 122.820 0.086 0.000 1.933 71 A HA -0.011 4.309 4.320 -0.000 0.000 0.218 71 A C 2.350 180.107 177.584 0.289 0.000 1.175 71 A CA 1.876 54.038 52.037 0.208 0.000 0.628 71 A CB -0.958 18.222 19.000 0.299 0.000 0.814 71 A HN 0.411 nan 8.150 nan 0.000 0.444 72 A N -0.391 122.627 122.820 0.330 0.000 1.898 72 A HA -0.161 4.158 4.320 -0.000 0.000 0.216 72 A C 2.030 179.696 177.584 0.137 0.000 1.181 72 A CA 1.722 53.937 52.037 0.295 0.000 0.620 72 A CB -0.523 18.655 19.000 0.297 0.000 0.819 72 A HN 0.656 nan 8.150 nan 0.000 0.442 73 E N -0.147 120.104 120.200 0.085 0.000 2.051 73 E HA -0.147 4.203 4.350 -0.000 0.000 0.192 73 E C 1.625 178.213 176.600 -0.019 0.000 0.991 73 E CA 1.211 57.626 56.400 0.025 0.000 0.799 73 E CB -0.169 29.532 29.700 0.001 0.000 0.748 73 E HN 0.620 nan 8.360 nan 0.000 0.449 74 L N -0.445 120.743 121.223 -0.058 0.000 2.558 74 L HA 0.183 4.523 4.340 -0.000 0.000 0.225 74 L C 1.148 178.009 176.870 -0.015 0.000 1.128 74 L CA 0.296 55.008 54.840 -0.212 0.000 0.868 74 L CB 0.073 41.896 42.059 -0.394 0.000 1.006 74 L HN 0.357 nan 8.230 nan 0.000 0.454 75 G N 1.758 110.599 108.800 0.069 0.000 2.298 75 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.287 75 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.287 75 G C -0.143 174.835 174.900 0.130 0.000 1.075 75 G CA -0.042 45.119 45.100 0.102 0.000 0.960 75 G HN 0.318 nan 8.290 nan 0.000 0.502 76 I N 0.391 121.059 120.570 0.163 0.000 2.433 76 I HA 0.645 4.815 4.170 -0.000 0.000 0.292 76 I C 0.658 176.888 176.117 0.190 0.000 1.001 76 I CA -0.834 60.571 61.300 0.175 0.000 1.119 76 I CB 1.981 40.105 38.000 0.206 0.000 1.289 76 I HN 0.332 nan 8.210 nan 0.000 0.438 77 A N 7.495 130.378 122.820 0.105 0.000 2.310 77 A HA 0.809 5.129 4.320 -0.000 0.000 0.299 77 A C -0.522 177.110 177.584 0.080 0.000 1.147 77 A CA -0.376 51.702 52.037 0.068 0.000 0.818 77 A CB 0.513 19.486 19.000 -0.044 0.000 1.096 77 A HN 0.671 nan 8.150 nan 0.000 0.495 78 I N 2.148 122.819 120.570 0.169 0.000 2.436 78 I HA 0.378 4.547 4.170 -0.000 0.000 0.289 78 I C -0.915 175.210 176.117 0.013 0.000 1.010 78 I CA -0.793 60.572 61.300 0.107 0.000 1.098 78 I CB 2.060 40.226 38.000 0.277 0.000 1.266 78 I HN 0.276 nan 8.210 nan 0.000 0.434 79 V N 5.199 125.004 119.914 -0.181 0.000 2.417 79 V HA 0.658 4.778 4.120 -0.000 0.000 0.291 79 V C 0.104 176.213 176.094 0.025 0.000 1.024 79 V CA -0.506 61.696 62.300 -0.163 0.000 0.861 79 V CB 1.604 33.126 31.823 -0.502 0.000 0.985 79 V HN 0.826 nan 8.190 nan 0.000 0.436 80 A N 8.071 131.000 122.820 0.182 0.000 2.360 80 A HA 0.839 5.159 4.320 -0.000 0.000 0.309 80 A C -2.584 175.203 177.584 0.339 0.000 1.311 80 A CA -1.556 50.641 52.037 0.266 0.000 0.805 80 A CB 0.998 20.179 19.000 0.302 0.000 1.144 80 A HN 0.578 nan 8.150 nan 0.000 0.486 81 P HA 0.248 nan 4.420 nan 0.000 0.279 81 P C -0.601 176.901 177.300 0.336 0.000 1.276 81 P CA -0.244 63.100 63.100 0.408 0.000 0.801 81 P CB 1.006 32.969 31.700 0.437 0.000 1.127 82 D N -0.787 119.783 120.400 0.283 0.000 2.414 82 D HA 0.066 4.706 4.640 -0.000 0.000 0.251 82 D C 1.048 177.414 176.300 0.110 0.000 1.252 82 D CA 0.319 54.411 54.000 0.153 0.000 0.999 82 D CB 0.474 41.304 40.800 0.051 0.000 1.093 82 D HN 0.323 nan 8.370 nan 0.000 0.515 83 T N -2.761 111.806 114.554 0.021 0.000 3.086 83 T HA 0.301 4.651 4.350 -0.000 0.000 0.250 83 T C 0.460 175.020 174.700 -0.234 0.000 1.074 83 T CA 0.357 62.405 62.100 -0.086 0.000 0.988 83 T CB -0.300 68.534 68.868 -0.058 0.000 0.988 83 T HN 0.413 nan 8.240 nan 0.000 0.530 84 S N -0.310 115.263 115.700 -0.212 0.000 2.690 84 S HA 0.449 4.919 4.470 -0.000 0.000 0.264 84 S C -3.482 170.895 174.600 -0.371 0.000 1.040 84 S CA -1.289 56.730 58.200 -0.302 0.000 0.869 84 S CB 0.553 63.641 63.200 -0.187 0.000 1.132 84 S HN 0.059 nan 8.310 nan 0.000 0.474 85 P HA 0.495 nan 4.420 nan 0.000 0.274 85 P C -1.067 176.020 177.300 -0.355 0.000 1.246 85 P CA -0.371 62.437 63.100 -0.486 0.000 0.795 85 P CB 0.341 31.671 31.700 -0.617 0.000 1.006 86 R N -0.362 119.987 120.500 -0.252 0.000 2.774 86 R HA 0.767 5.107 4.340 -0.000 0.000 0.272 86 R C -0.069 176.144 176.300 -0.145 0.000 1.000 86 R CA -0.440 55.564 56.100 -0.160 0.000 0.906 86 R CB 1.952 32.192 30.300 -0.101 0.000 1.227 86 R HN 0.950 nan 8.270 nan 0.000 0.468 87 G N 0.810 109.550 108.800 -0.100 0.000 2.362 87 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.656 87 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.656 87 G C -0.590 174.266 174.900 -0.073 0.000 1.376 87 G CA -0.664 44.385 45.100 -0.084 0.000 0.971 87 G HN 0.448 nan 8.290 nan 0.000 0.636 88 D N 0.166 120.537 120.400 -0.048 0.000 2.363 88 D HA -0.051 4.589 4.640 -0.000 0.000 0.220 88 D C 2.053 178.328 176.300 -0.042 0.000 0.994 88 D CA 1.067 55.049 54.000 -0.030 0.000 0.890 88 D CB 0.115 40.907 40.800 -0.013 0.000 0.906 88 D HN 0.513 nan 8.370 nan 0.000 0.530 89 N N 0.189 118.843 118.700 -0.077 0.000 2.299 89 N HA -0.045 4.695 4.740 -0.000 0.000 0.187 89 N C 0.150 175.528 175.510 -0.220 0.000 1.099 89 N CA 0.060 53.062 53.050 -0.082 0.000 0.867 89 N CB 0.639 39.102 38.487 -0.040 0.000 0.974 89 N HN -0.105 nan 8.380 nan 0.000 0.477 90 V N 2.207 121.944 119.914 -0.295 0.000 2.435 90 V HA 0.387 4.507 4.120 -0.000 0.000 0.290 90 V C -2.170 173.902 176.094 -0.036 0.000 1.030 90 V CA -1.778 60.277 62.300 -0.408 0.000 0.881 90 V CB 1.615 33.162 31.823 -0.460 0.000 0.983 90 V HN -0.023 nan 8.190 nan 0.000 0.445 91 P HA 0.167 nan 4.420 nan 0.000 0.267 91 P C -0.654 176.798 177.300 0.253 0.000 1.201 91 P CA 0.257 63.460 63.100 0.172 0.000 0.775 91 P CB 0.408 32.182 31.700 0.124 0.000 0.854 92 N N 0.404 119.211 118.700 0.178 0.000 3.127 92 N HA 0.346 5.086 4.740 -0.000 0.000 0.239 92 N C -2.016 173.580 175.510 0.144 0.000 1.407 92 N CA -0.656 52.494 53.050 0.167 0.000 0.891 92 N CB 1.487 40.049 38.487 0.124 0.000 1.447 92 N HN 0.537 nan 8.380 nan 0.000 0.507 93 E N -0.838 119.443 120.200 0.136 0.000 2.430 93 E HA 0.277 4.627 4.350 -0.000 0.000 0.279 93 E C -1.369 175.300 176.600 0.115 0.000 1.003 93 E CA -0.703 55.778 56.400 0.133 0.000 0.801 93 E CB 1.113 30.922 29.700 0.181 0.000 1.313 93 E HN 0.296 nan 8.360 nan 0.000 0.459 94 D N 0.790 121.251 120.400 0.101 0.000 2.948 94 D HA 0.106 4.746 4.640 -0.000 0.000 0.241 94 D C -1.010 175.360 176.300 0.118 0.000 1.198 94 D CA 0.248 54.308 54.000 0.100 0.000 0.926 94 D CB -0.293 40.557 40.800 0.083 0.000 1.151 94 D HN 0.359 nan 8.370 nan 0.000 0.441 95 S N 0.292 116.065 115.700 0.122 0.000 2.659 95 S HA 0.109 4.579 4.470 -0.000 0.000 0.312 95 S C 0.489 175.144 174.600 0.092 0.000 1.114 95 S CA -0.859 57.408 58.200 0.111 0.000 1.063 95 S CB 0.805 64.048 63.200 0.072 0.000 0.996 95 S HN 0.377 nan 8.310 nan 0.000 0.478 96 Y N 2.204 122.556 120.300 0.086 0.000 2.333 96 Y HA -0.101 4.449 4.550 -0.000 0.000 0.290 96 Y C 1.259 177.177 175.900 0.030 0.000 1.144 96 Y CA 1.677 59.815 58.100 0.062 0.000 1.228 96 Y CB -0.413 38.092 38.460 0.074 0.000 0.985 96 Y HN 0.583 nan 8.280 nan 0.000 0.542 97 D N -1.080 118.802 120.400 -0.863 0.000 2.342 97 D HA 0.098 4.738 4.640 -0.000 0.000 0.221 97 D C -0.478 175.738 176.300 -0.141 0.000 1.101 97 D CA -0.166 53.423 54.000 -0.685 0.000 0.837 97 D CB -0.491 39.785 40.800 -0.873 0.000 0.938 97 D HN 0.332 nan 8.370 nan 0.000 0.508 98 F N 0.146 119.949 119.950 -0.245 0.000 2.631 98 F HA 0.581 5.108 4.527 -0.000 0.000 0.308 98 F C 0.157 175.885 175.800 -0.120 0.000 1.097 98 F CA 0.097 57.955 58.000 -0.238 0.000 0.952 98 F CB 1.511 40.292 39.000 -0.365 0.000 1.307 98 F HN 0.126 nan 8.300 nan 0.000 0.450 99 A N 2.550 124.658 122.820 -1.186 0.000 5.570 99 A HA -0.239 4.080 4.320 -0.000 0.000 0.277 99 A C -0.306 177.330 177.584 0.085 0.000 2.110 99 A CA 0.700 52.347 52.037 -0.650 0.000 0.715 99 A CB -1.771 17.044 19.000 -0.309 0.000 1.145 99 A HN 0.873 nan 8.150 nan 0.000 0.356 100 Q N 0.602 120.528 119.800 0.210 0.000 2.274 100 Q HA 0.374 4.714 4.340 -0.000 0.000 0.280 100 Q C 1.210 177.250 176.000 0.067 0.000 1.047 100 Q CA 1.254 57.154 55.803 0.163 0.000 0.907 100 Q CB 0.235 29.038 28.738 0.108 0.000 1.171 100 Q HN 2.509 nan 8.270 nan 0.000 0.381 101 G N 1.640 110.455 108.800 0.025 0.000 2.157 101 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.248 101 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.248 101 G C 0.198 175.070 174.900 -0.046 0.000 0.979 101 G CA -0.060 45.039 45.100 -0.003 0.000 0.650 101 G HN 0.882 nan 8.290 nan 0.000 0.529 102 A N -0.360 122.445 122.820 -0.026 0.000 3.448 102 A HA 0.733 5.053 4.320 -0.000 0.000 0.232 102 A C 1.317 178.975 177.584 0.122 0.000 1.018 102 A CA 0.983 52.995 52.037 -0.043 0.000 0.996 102 A CB -0.045 18.957 19.000 0.004 0.000 1.283 102 A HN 1.530 nan 8.150 nan 0.000 0.586 103 G N -0.927 107.835 108.800 -0.063 0.000 2.598 103 G HA2 0.182 4.142 3.960 -0.000 0.000 0.215 103 G HA3 0.182 4.142 3.960 -0.000 0.000 0.215 103 G C 0.677 175.513 174.900 -0.106 0.000 1.131 103 G CA 0.642 45.685 45.100 -0.095 0.000 0.785 103 G HN 0.811 nan 8.290 nan 0.000 0.539 104 F N -1.928 117.846 119.950 -0.293 0.000 3.079 104 F HA -0.299 4.228 4.527 -0.000 0.000 0.285 104 F C 0.555 176.400 175.800 0.075 0.000 0.819 104 F CA 0.684 58.648 58.000 -0.060 0.000 1.067 104 F CB -2.396 36.653 39.000 0.082 0.000 1.263 104 F HN 0.345 nan 8.300 nan 0.000 0.458 105 Y N -2.924 117.451 120.300 0.124 0.000 3.108 105 Y HA -0.143 4.407 4.550 -0.000 0.000 0.208 105 Y C 0.619 176.590 175.900 0.119 0.000 1.245 105 Y CA 0.340 58.502 58.100 0.104 0.000 1.171 105 Y CB -1.851 36.639 38.460 0.050 0.000 1.331 105 Y HN 0.218 nan 8.280 nan 0.000 0.534 106 V N -3.333 116.570 119.914 -0.018 0.000 3.126 106 V HA 0.732 4.852 4.120 -0.000 0.000 0.314 106 V C -0.083 175.932 176.094 -0.133 0.000 1.138 106 V CA -1.407 60.678 62.300 -0.358 0.000 1.034 106 V CB 2.486 33.854 31.823 -0.759 0.000 1.075 106 V HN 0.121 nan 8.190 nan 0.000 0.442 107 N N 2.092 120.754 118.700 -0.063 0.000 2.546 107 N HA 0.632 5.372 4.740 -0.000 0.000 0.238 107 N C 0.065 175.603 175.510 0.046 0.000 0.984 107 N CA 0.111 53.205 53.050 0.073 0.000 0.935 107 N CB 1.391 39.981 38.487 0.172 0.000 1.122 107 N HN 1.172 nan 8.380 nan 0.000 0.510 108 A N 1.163 123.999 122.820 0.027 0.000 2.531 108 A HA 0.216 4.536 4.320 -0.000 0.000 0.236 108 A C 1.291 178.974 177.584 0.165 0.000 1.062 108 A CA 0.290 52.393 52.037 0.111 0.000 0.760 108 A CB 0.106 19.219 19.000 0.187 0.000 0.995 108 A HN 0.676 nan 8.150 nan 0.000 0.501 109 T N -0.981 113.681 114.554 0.180 0.000 2.971 109 T HA 0.143 4.493 4.350 -0.000 0.000 0.252 109 T C 0.383 175.184 174.700 0.167 0.000 1.022 109 T CA -0.079 62.114 62.100 0.155 0.000 0.980 109 T CB 0.129 69.079 68.868 0.135 0.000 1.044 109 T HN 0.588 nan 8.240 nan 0.000 0.501 110 Q N 1.906 121.841 119.800 0.224 0.000 2.267 110 Q HA 0.694 5.034 4.340 -0.000 0.000 0.255 110 Q C -0.138 176.010 176.000 0.247 0.000 0.923 110 Q CA -0.312 55.629 55.803 0.230 0.000 0.925 110 Q CB 1.282 30.177 28.738 0.261 0.000 1.195 110 Q HN 0.527 nan 8.270 nan 0.000 0.417 111 A N 4.855 127.751 122.820 0.128 0.000 2.445 111 A HA 0.292 4.612 4.320 -0.000 0.000 0.242 111 A C -1.329 176.207 177.584 -0.081 0.000 1.075 111 A CA -0.772 51.283 52.037 0.031 0.000 0.777 111 A CB -0.059 18.948 19.000 0.011 0.000 1.013 111 A HN 0.580 nan 8.150 nan 0.000 0.493 112 P HA 0.104 nan 4.420 nan 0.000 0.261 112 P C -0.084 177.118 177.300 -0.163 0.000 1.352 112 P CA 0.480 63.442 63.100 -0.230 0.000 0.891 112 P CB -0.046 31.517 31.700 -0.229 0.000 1.383 113 Y N 1.547 121.944 120.300 0.161 0.000 2.516 113 Y HA -0.092 4.457 4.550 -0.000 0.000 0.291 113 Y C 2.462 178.527 175.900 0.274 0.000 1.131 113 Y CA 0.670 58.914 58.100 0.239 0.000 1.281 113 Y CB -1.020 37.494 38.460 0.090 0.000 1.013 113 Y HN 0.078 nan 8.280 nan 0.000 0.554 114 N N -0.239 118.628 118.700 0.278 0.000 2.205 114 N HA -0.154 4.586 4.740 -0.000 0.000 0.186 114 N C 1.332 176.920 175.510 0.130 0.000 1.015 114 N CA 1.770 54.935 53.050 0.192 0.000 0.862 114 N CB -1.035 37.529 38.487 0.129 0.000 0.986 114 N HN 0.253 nan 8.380 nan 0.000 0.429 115 T N 0.583 115.173 114.554 0.059 0.000 2.701 115 T HA -0.085 4.265 4.350 -0.000 0.000 0.263 115 T C 1.242 175.845 174.700 -0.162 0.000 1.040 115 T CA 1.723 63.734 62.100 -0.147 0.000 1.147 115 T CB -0.309 68.321 68.868 -0.396 0.000 0.865 115 T HN 0.549 nan 8.240 nan 0.000 0.426 116 H N -1.131 118.022 119.070 0.138 0.000 2.557 116 H HA 0.324 4.879 4.556 -0.000 0.000 0.281 116 H C 0.111 175.348 175.328 -0.152 0.000 0.990 116 H CA -0.137 55.909 56.048 -0.002 0.000 1.278 116 H CB 0.021 29.706 29.762 -0.128 0.000 1.451 116 H HN 0.205 nan 8.280 nan 0.000 0.516 117 F N 2.543 122.558 119.950 0.108 0.000 2.661 117 F HA 0.169 4.696 4.527 -0.000 0.000 0.356 117 F C 0.245 175.986 175.800 -0.099 0.000 1.244 117 F CA -0.080 57.876 58.000 -0.073 0.000 1.290 117 F CB -0.088 38.784 39.000 -0.213 0.000 1.677 117 F HN 0.174 nan 8.300 nan 0.000 0.649 118 N N 2.474 121.188 118.700 0.023 0.000 2.644 118 N HA 0.086 4.826 4.740 -0.000 0.000 0.313 118 N C 1.081 176.655 175.510 0.106 0.000 1.863 118 N CA -0.021 53.080 53.050 0.085 0.000 0.918 118 N CB 0.650 39.208 38.487 0.120 0.000 1.320 118 N HN 0.329 nan 8.380 nan 0.000 0.490 119 M N -0.457 119.168 119.600 0.042 0.000 2.460 119 M HA -0.096 4.384 4.480 -0.000 0.000 0.263 119 M C 1.726 178.182 176.300 0.260 0.000 1.071 119 M CA 0.954 56.312 55.300 0.098 0.000 1.096 119 M CB -0.849 31.693 32.600 -0.098 0.000 1.408 119 M HN 0.358 nan 8.290 nan 0.000 0.463 120 Y N 1.149 121.535 120.300 0.143 0.000 2.153 120 Y HA -0.241 4.309 4.550 -0.000 0.000 0.289 120 Y C 2.177 178.163 175.900 0.142 0.000 1.127 120 Y CA 2.186 60.391 58.100 0.175 0.000 1.131 120 Y CB -0.303 38.282 38.460 0.208 0.000 0.995 120 Y HN 0.246 nan 8.280 nan 0.000 0.505 121 D N -1.002 119.570 120.400 0.286 0.000 2.149 121 D HA -0.269 4.371 4.640 -0.000 0.000 0.198 121 D C 2.024 178.362 176.300 0.063 0.000 0.990 121 D CA 1.541 55.636 54.000 0.158 0.000 0.839 121 D CB -0.558 40.357 40.800 0.193 0.000 0.948 121 D HN 0.500 nan 8.370 nan 0.000 0.460 122 Y N 0.189 120.495 120.300 0.010 0.000 2.114 122 Y HA -0.158 4.392 4.550 -0.000 0.000 0.284 122 Y C 2.176 178.049 175.900 -0.045 0.000 1.143 122 Y CA 1.502 59.602 58.100 0.001 0.000 1.135 122 Y CB -0.405 38.070 38.460 0.025 0.000 0.980 122 Y HN -0.099 nan 8.280 nan 0.000 0.499 123 V N -1.202 118.718 119.914 0.010 0.000 2.379 123 V HA -0.227 3.893 4.120 -0.000 0.000 0.245 123 V C 2.194 178.094 176.094 -0.324 0.000 1.044 123 V CA 1.584 63.796 62.300 -0.146 0.000 1.036 123 V CB -0.450 31.367 31.823 -0.009 0.000 0.664 123 V HN 0.325 nan 8.190 nan 0.000 0.453 124 V N 0.504 120.205 119.914 -0.355 0.000 2.407 124 V HA -0.087 4.033 4.120 -0.000 0.000 0.245 124 V C 1.950 177.880 176.094 -0.272 0.000 1.041 124 V CA 1.814 63.890 62.300 -0.372 0.000 1.040 124 V CB -0.468 30.962 31.823 -0.655 0.000 0.671 124 V HN 0.573 nan 8.190 nan 0.000 0.455 125 N N -0.536 118.031 118.700 -0.221 0.000 2.684 125 N HA -0.009 4.731 4.740 -0.000 0.000 0.220 125 N C 1.841 177.248 175.510 -0.172 0.000 1.037 125 N CA 0.779 53.735 53.050 -0.157 0.000 0.975 125 N CB -0.051 38.393 38.487 -0.072 0.000 1.426 125 N HN 0.479 nan 8.380 nan 0.000 0.450 126 E N 1.023 121.119 120.200 -0.173 0.000 2.051 126 E HA -0.139 4.210 4.350 -0.000 0.000 0.192 126 E C 1.934 178.365 176.600 -0.281 0.000 0.991 126 E CA 0.874 57.169 56.400 -0.175 0.000 0.799 126 E CB 0.015 29.656 29.700 -0.098 0.000 0.748 126 E HN 0.029 nan 8.360 nan 0.000 0.449 127 L N 1.008 121.924 121.223 -0.512 0.000 1.994 127 L HA -0.073 4.267 4.340 -0.000 0.000 0.208 127 L C -1.026 175.661 176.870 -0.306 0.000 1.071 127 L CA 1.944 56.462 54.840 -0.536 0.000 0.745 127 L CB -1.144 40.503 42.059 -0.686 0.000 0.892 127 L HN 0.102 nan 8.230 nan 0.000 0.431 128 P HA -0.194 nan 4.420 nan 0.000 0.216 128 P C 1.523 178.764 177.300 -0.100 0.000 1.153 128 P CA 2.153 65.153 63.100 -0.167 0.000 0.858 128 P CB -0.208 31.309 31.700 -0.306 0.000 0.789 129 A N -1.078 121.665 122.820 -0.128 0.000 1.902 129 A HA -0.171 4.149 4.320 -0.000 0.000 0.217 129 A C 2.169 179.713 177.584 -0.067 0.000 1.181 129 A CA 1.410 53.392 52.037 -0.091 0.000 0.623 129 A CB -1.623 17.326 19.000 -0.086 0.000 0.818 129 A HN 0.158 nan 8.150 nan 0.000 0.443 130 L N -0.253 120.931 121.223 -0.065 0.000 2.056 130 L HA -0.111 4.228 4.340 -0.000 0.000 0.207 130 L C 2.173 179.113 176.870 0.116 0.000 1.078 130 L CA 1.419 56.272 54.840 0.022 0.000 0.749 130 L CB -0.250 41.766 42.059 -0.072 0.000 0.901 130 L HN 0.316 nan 8.230 nan 0.000 0.433 131 I N -0.114 120.494 120.570 0.063 0.000 2.142 131 I HA -0.277 3.893 4.170 -0.000 0.000 0.240 131 I C 2.387 178.653 176.117 0.248 0.000 1.078 131 I CA 1.541 62.976 61.300 0.226 0.000 1.343 131 I CB -1.334 36.693 38.000 0.046 0.000 1.046 131 I HN 0.397 nan 8.210 nan 0.000 0.405 132 E N 0.065 120.315 120.200 0.082 0.000 2.338 132 E HA -0.225 4.125 4.350 -0.000 0.000 0.197 132 E C 2.067 178.639 176.600 -0.047 0.000 1.007 132 E CA 0.439 56.856 56.400 0.029 0.000 0.849 132 E CB -0.065 29.629 29.700 -0.010 0.000 0.774 132 E HN 0.527 nan 8.360 nan 0.000 0.506 133 Q N -0.235 119.490 119.800 -0.124 0.000 2.250 133 Q HA -0.091 4.249 4.340 -0.000 0.000 0.200 133 Q C 1.305 176.989 176.000 -0.526 0.000 0.941 133 Q CA 0.795 56.398 55.803 -0.334 0.000 0.872 133 Q CB 0.418 28.886 28.738 -0.451 0.000 0.965 133 Q HN 0.428 nan 8.270 nan 0.000 0.480 134 H N -1.836 117.110 119.070 -0.205 0.000 2.885 134 H HA 0.178 4.733 4.556 -0.000 0.000 0.260 134 H C -0.302 174.601 175.328 -0.707 0.000 0.985 134 H CA 0.080 55.828 56.048 -0.501 0.000 1.210 134 H CB 0.552 29.860 29.762 -0.757 0.000 1.466 134 H HN 0.047 nan 8.280 nan 0.000 0.493 135 F N 1.781 121.731 119.950 0.000 0.000 2.523 135 F HA 0.355 4.882 4.527 -0.000 0.000 0.329 135 F C -1.778 174.004 175.800 -0.030 0.000 1.061 135 F CA -2.870 55.118 58.000 -0.020 0.000 0.967 135 F CB 1.010 39.991 39.000 -0.031 0.000 1.218 135 F HN -0.199 nan 8.300 nan 0.000 0.480 136 P HA 0.090 nan 4.420 nan 0.000 0.226 136 P C -0.865 176.476 177.300 0.067 0.000 1.783 136 P CA 0.275 63.419 63.100 0.073 0.000 0.980 136 P CB -0.257 31.474 31.700 0.052 0.000 1.967 137 V N -0.900 119.056 119.914 0.071 0.000 2.960 137 V HA 0.727 4.847 4.120 -0.000 0.000 0.315 137 V C 0.587 176.696 176.094 0.026 0.000 1.087 137 V CA -0.756 61.571 62.300 0.044 0.000 0.982 137 V CB 1.438 33.285 31.823 0.040 0.000 1.039 137 V HN 0.302 nan 8.190 nan 0.000 0.437 138 T N 0.044 114.609 114.554 0.018 0.000 2.833 138 T HA 0.331 4.681 4.350 -0.000 0.000 0.312 138 T C 1.100 175.802 174.700 0.003 0.000 1.085 138 T CA 0.296 62.400 62.100 0.007 0.000 0.955 138 T CB 0.853 69.726 68.868 0.008 0.000 1.353 138 T HN 1.575 nan 8.240 nan 0.000 0.544 139 S N -1.683 114.011 115.700 -0.011 0.000 2.556 139 S HA 0.195 4.665 4.470 -0.000 0.000 0.216 139 S C 0.558 175.137 174.600 -0.035 0.000 0.970 139 S CA -0.625 57.558 58.200 -0.027 0.000 0.912 139 S CB -0.564 62.611 63.200 -0.041 0.000 0.790 139 S HN 0.730 nan 8.310 nan 0.000 0.504 140 T N 4.029 118.575 114.554 -0.012 0.000 2.832 140 T HA 0.463 4.813 4.350 -0.000 0.000 0.296 140 T C -0.218 174.494 174.700 0.020 0.000 0.968 140 T CA -0.405 61.692 62.100 -0.005 0.000 1.107 140 T CB 0.718 69.594 68.868 0.013 0.000 0.916 140 T HN 0.655 nan 8.240 nan 0.000 0.517 141 K N 0.394 120.803 120.400 0.015 0.000 2.536 141 K HA 0.842 5.162 4.320 -0.000 0.000 0.269 141 K C -1.520 175.189 176.600 0.181 0.000 0.965 141 K CA -1.246 55.100 56.287 0.098 0.000 0.860 141 K CB 1.993 34.576 32.500 0.137 0.000 1.423 141 K HN 0.555 nan 8.250 nan 0.000 0.438 142 A N 1.730 124.702 122.820 0.254 0.000 2.485 142 A HA 0.868 5.187 4.320 -0.000 0.000 0.292 142 A C -1.496 176.218 177.584 0.217 0.000 1.147 142 A CA -1.001 51.172 52.037 0.226 0.000 0.750 142 A CB 1.427 20.418 19.000 -0.015 0.000 1.331 142 A HN 0.809 nan 8.150 nan 0.000 0.419 143 I N -0.232 120.359 120.570 0.035 0.000 2.722 143 I HA 0.676 4.846 4.170 -0.000 0.000 0.295 143 I C -0.526 175.564 176.117 -0.044 0.000 1.161 143 I CA -0.049 61.227 61.300 -0.038 0.000 1.032 143 I CB 2.085 39.908 38.000 -0.294 0.000 1.244 143 I HN 0.765 nan 8.210 nan 0.000 0.421 144 S N 3.470 119.154 115.700 -0.027 0.000 2.705 144 S HA 1.019 5.489 4.470 -0.000 0.000 0.280 144 S C -0.784 173.600 174.600 -0.360 0.000 1.174 144 S CA 0.073 58.303 58.200 0.050 0.000 0.823 144 S CB 1.947 65.412 63.200 0.442 0.000 1.162 144 S HN 1.195 nan 8.310 nan 0.000 0.487 145 G N 0.522 108.988 108.800 -0.558 0.000 2.322 145 G HA2 0.360 4.320 3.960 -0.000 0.000 0.295 145 G HA3 0.360 4.320 3.960 -0.000 0.000 0.295 145 G C -2.118 172.381 174.900 -0.669 0.000 1.369 145 G CA -0.639 43.696 45.100 -1.275 0.000 0.821 145 G HN 0.872 nan 8.290 nan 0.000 0.536 146 H N 0.226 118.900 119.070 -0.660 0.000 2.529 146 H HA 0.622 5.178 4.556 -0.000 0.000 0.348 146 H C 0.897 176.176 175.328 -0.081 0.000 1.079 146 H CA 0.573 56.524 56.048 -0.161 0.000 1.198 146 H CB 1.902 31.637 29.762 -0.046 0.000 1.521 146 H HN 1.059 nan 8.280 nan 0.000 0.514 147 S N 3.206 118.615 115.700 -0.484 0.000 4.155 147 S HA -0.400 4.070 4.470 -0.000 0.000 0.542 147 S C 1.802 176.300 174.600 -0.170 0.000 1.863 147 S CA 2.319 60.326 58.200 -0.321 0.000 4.239 147 S CB -1.293 61.605 63.200 -0.503 0.000 0.331 147 S HN 0.865 nan 8.310 nan 0.000 0.461 148 M N 1.221 120.657 119.600 -0.274 0.000 2.213 148 M HA 0.013 4.493 4.480 -0.000 0.000 0.263 148 M C 1.813 178.113 176.300 -0.000 0.000 1.062 148 M CA 2.320 57.454 55.300 -0.278 0.000 1.105 148 M CB -0.709 31.518 32.600 -0.622 0.000 1.385 148 M HN 0.596 nan 8.290 nan 0.000 0.417 149 G N -1.153 107.594 108.800 -0.089 0.000 2.623 149 G HA2 0.020 3.980 3.960 -0.000 0.000 0.214 149 G HA3 0.020 3.980 3.960 -0.000 0.000 0.214 149 G C 1.307 176.002 174.900 -0.343 0.000 1.138 149 G CA 0.533 45.478 45.100 -0.259 0.000 0.794 149 G HN 0.599 nan 8.290 nan 0.000 0.535 150 G N 0.350 109.037 108.800 -0.187 0.000 2.394 150 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.215 150 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.215 150 G C 1.500 176.364 174.900 -0.060 0.000 1.165 150 G CA 1.248 46.283 45.100 -0.107 0.000 0.784 150 G HN 0.591 nan 8.290 nan 0.000 0.535 151 H N 0.682 119.714 119.070 -0.064 0.000 2.319 151 H HA 0.016 4.572 4.556 -0.000 0.000 0.299 151 H C 2.575 177.899 175.328 -0.007 0.000 1.092 151 H CA 2.227 58.284 56.048 0.014 0.000 1.302 151 H CB -0.769 29.038 29.762 0.074 0.000 1.373 151 H HN 0.189 nan 8.280 nan 0.000 0.497 152 G N 0.328 108.842 108.800 -0.477 0.000 2.446 152 G HA2 -0.308 3.651 3.960 -0.000 0.000 0.217 152 G HA3 -0.308 3.651 3.960 -0.000 0.000 0.217 152 G C 1.978 176.576 174.900 -0.503 0.000 1.168 152 G CA 1.520 46.243 45.100 -0.628 0.000 0.771 152 G HN 0.715 nan 8.290 nan 0.000 0.551 153 A N 0.717 123.268 122.820 -0.448 0.000 1.851 153 A HA 0.006 4.326 4.320 -0.000 0.000 0.216 153 A C 2.493 179.924 177.584 -0.255 0.000 1.195 153 A CA 1.606 53.432 52.037 -0.352 0.000 0.622 153 A CB -0.592 18.249 19.000 -0.266 0.000 0.831 153 A HN 0.353 nan 8.150 nan 0.000 0.444 154 L N -1.159 119.964 121.223 -0.168 0.000 2.017 154 L HA -0.208 4.132 4.340 -0.000 0.000 0.208 154 L C 2.883 179.690 176.870 -0.105 0.000 1.073 154 L CA 1.694 56.470 54.840 -0.106 0.000 0.745 154 L CB -0.611 41.413 42.059 -0.059 0.000 0.894 154 L HN 0.531 nan 8.230 nan 0.000 0.432 155 M N 0.333 119.865 119.600 -0.113 0.000 2.117 155 M HA -0.206 4.274 4.480 -0.000 0.000 0.262 155 M C 2.266 178.560 176.300 -0.009 0.000 1.065 155 M CA 2.011 57.287 55.300 -0.039 0.000 1.114 155 M CB -0.368 32.204 32.600 -0.047 0.000 1.361 155 M HN 0.177 nan 8.290 nan 0.000 0.408 156 I N 0.533 121.048 120.570 -0.092 0.000 2.315 156 I HA -0.230 3.940 4.170 -0.000 0.000 0.248 156 I C 2.591 178.602 176.117 -0.176 0.000 1.117 156 I CA 1.124 62.365 61.300 -0.099 0.000 1.404 156 I CB -0.564 37.250 38.000 -0.310 0.000 1.071 156 I HN 0.341 nan 8.210 nan 0.000 0.419 157 A N 0.712 123.367 122.820 -0.274 0.000 1.930 157 A HA -0.124 4.196 4.320 -0.000 0.000 0.217 157 A C 2.276 179.868 177.584 0.013 0.000 1.175 157 A CA 1.192 53.116 52.037 -0.189 0.000 0.627 157 A CB -0.714 18.194 19.000 -0.155 0.000 0.815 157 A HN 0.362 nan 8.150 nan 0.000 0.443 158 L N -0.831 120.395 121.223 0.005 0.000 2.083 158 L HA -0.178 4.162 4.340 -0.000 0.000 0.209 158 L C 2.334 179.249 176.870 0.075 0.000 1.083 158 L CA 1.623 56.488 54.840 0.042 0.000 0.752 158 L CB -0.301 41.750 42.059 -0.013 0.000 0.899 158 L HN 0.339 nan 8.230 nan 0.000 0.433 159 K N -0.060 120.391 120.400 0.084 0.000 2.418 159 K HA 0.001 4.321 4.320 -0.000 0.000 0.195 159 K C -0.086 176.600 176.600 0.143 0.000 1.035 159 K CA 0.535 56.890 56.287 0.112 0.000 1.003 159 K CB 0.080 32.677 32.500 0.162 0.000 0.793 159 K HN 0.324 nan 8.250 nan 0.000 0.494 160 N N 0.231 119.025 118.700 0.156 0.000 2.646 160 N HA 0.059 4.799 4.740 -0.000 0.000 0.303 160 N C -2.311 173.328 175.510 0.215 0.000 1.921 160 N CA -0.942 52.220 53.050 0.187 0.000 0.872 160 N CB 1.132 39.773 38.487 0.257 0.000 1.327 160 N HN -0.074 nan 8.380 nan 0.000 0.492 161 P HA -0.207 nan 4.420 nan 0.000 0.220 161 P C 0.497 177.873 177.300 0.126 0.000 1.144 161 P CA 1.385 64.580 63.100 0.159 0.000 0.800 161 P CB 0.481 32.273 31.700 0.153 0.000 0.772 162 Q N -0.775 119.080 119.800 0.091 0.000 2.356 162 Q HA 0.041 4.381 4.340 -0.000 0.000 0.205 162 Q C 1.133 177.135 176.000 0.004 0.000 0.901 162 Q CA 0.678 56.508 55.803 0.044 0.000 0.938 162 Q CB 0.053 28.806 28.738 0.026 0.000 1.081 162 Q HN 0.407 nan 8.270 nan 0.000 0.517 163 D N -0.887 119.512 120.400 -0.001 0.000 2.389 163 D HA 0.040 4.680 4.640 -0.000 0.000 0.206 163 D C -0.380 175.674 176.300 -0.409 0.000 1.055 163 D CA 0.360 54.241 54.000 -0.199 0.000 0.856 163 D CB 0.586 41.229 40.800 -0.262 0.000 0.957 163 D HN 0.142 nan 8.370 nan 0.000 0.509 164 Y N 0.109 120.409 120.300 0.000 0.000 2.391 164 Y HA 0.130 4.680 4.550 -0.000 0.000 0.341 164 Y C 1.256 177.171 175.900 0.025 0.000 0.965 164 Y CA -0.930 57.179 58.100 0.014 0.000 1.067 164 Y CB 2.018 40.484 38.460 0.010 0.000 1.199 164 Y HN -0.328 nan 8.280 nan 0.000 0.450 165 V N -0.660 119.350 119.914 0.161 0.000 2.970 165 V HA 0.101 4.221 4.120 -0.000 0.000 0.260 165 V C 0.328 176.438 176.094 0.027 0.000 1.100 165 V CA 1.208 63.568 62.300 0.100 0.000 1.122 165 V CB -0.697 31.207 31.823 0.135 0.000 0.721 165 V HN 0.697 nan 8.190 nan 0.000 0.483 166 S N -1.640 114.143 115.700 0.139 0.000 2.611 166 S HA 0.835 5.305 4.470 -0.000 0.000 0.270 166 S C -0.862 173.945 174.600 0.344 0.000 1.131 166 S CA -0.242 58.039 58.200 0.134 0.000 0.826 166 S CB 1.231 64.437 63.200 0.009 0.000 1.095 166 S HN 1.735 nan 8.310 nan 0.000 0.461 167 A N 0.675 123.752 122.820 0.428 0.000 2.549 167 A HA 0.986 5.306 4.320 -0.000 0.000 0.297 167 A C -0.321 177.537 177.584 0.457 0.000 1.061 167 A CA -0.193 52.086 52.037 0.403 0.000 0.690 167 A CB 1.497 20.570 19.000 0.122 0.000 1.287 167 A HN 2.264 nan 8.150 nan 0.000 0.402 168 S N -0.214 115.743 115.700 0.429 0.000 2.638 168 S HA 0.982 5.451 4.470 -0.000 0.000 0.274 168 S C -0.588 174.155 174.600 0.238 0.000 1.157 168 S CA -0.148 58.218 58.200 0.276 0.000 0.826 168 S CB 1.654 65.091 63.200 0.396 0.000 1.139 168 S HN 2.570 nan 8.310 nan 0.000 0.474 169 A N 0.463 123.387 122.820 0.172 0.000 2.605 169 A HA 0.743 5.063 4.320 -0.000 0.000 0.294 169 A C -2.020 175.605 177.584 0.067 0.000 1.062 169 A CA -0.716 51.404 52.037 0.138 0.000 0.682 169 A CB 0.794 19.826 19.000 0.052 0.000 1.278 169 A HN 0.700 nan 8.150 nan 0.000 0.410 170 F N 1.397 121.404 119.950 0.095 0.000 2.444 170 F HA 0.491 5.018 4.527 -0.000 0.000 0.342 170 F C 1.139 177.093 175.800 0.256 0.000 1.121 170 F CA 0.088 58.210 58.000 0.203 0.000 0.997 170 F CB 1.934 41.046 39.000 0.187 0.000 1.130 170 F HN 0.721 nan 8.300 nan 0.000 0.454 171 S N 2.021 117.985 115.700 0.440 0.000 3.550 171 S HA -0.138 4.332 4.470 -0.000 0.000 0.372 171 S C -2.501 172.224 174.600 0.209 0.000 0.966 171 S CA -0.214 58.188 58.200 0.336 0.000 1.229 171 S CB -1.993 61.451 63.200 0.407 0.000 0.917 171 S HN 0.432 nan 8.310 nan 0.000 0.496 172 P HA 0.368 nan 4.420 nan 0.000 0.277 172 P C -0.051 177.334 177.300 0.142 0.000 1.240 172 P CA -0.516 62.653 63.100 0.114 0.000 0.798 172 P CB 0.638 32.388 31.700 0.084 0.000 0.979 173 I N 3.007 123.672 120.570 0.157 0.000 2.256 173 I HA 0.009 4.179 4.170 -0.000 0.000 0.294 173 I C 1.785 177.999 176.117 0.162 0.000 1.127 173 I CA -0.382 61.016 61.300 0.163 0.000 1.247 173 I CB 0.707 38.806 38.000 0.165 0.000 1.460 173 I HN 0.167 nan 8.210 nan 0.000 0.511 174 V N 1.695 121.685 119.914 0.127 0.000 3.041 174 V HA 0.035 4.155 4.120 -0.000 0.000 0.260 174 V C 0.903 177.070 176.094 0.123 0.000 1.105 174 V CA 1.055 63.426 62.300 0.117 0.000 1.125 174 V CB -0.487 31.376 31.823 0.067 0.000 0.730 174 V HN 0.880 nan 8.190 nan 0.000 0.479 175 N N 0.927 119.692 118.700 0.108 0.000 2.703 175 N HA 0.311 5.051 4.740 -0.000 0.000 0.283 175 N C -1.822 173.738 175.510 0.083 0.000 1.851 175 N CA -1.065 52.050 53.050 0.108 0.000 0.826 175 N CB 1.385 39.920 38.487 0.079 0.000 1.239 175 N HN 0.205 nan 8.380 nan 0.000 0.495 176 P HA -0.195 nan 4.420 nan 0.000 0.217 176 P C 1.373 178.591 177.300 -0.136 0.000 1.148 176 P CA 1.032 64.046 63.100 -0.143 0.000 0.834 176 P CB 0.387 31.853 31.700 -0.390 0.000 0.783 177 I N -0.403 120.251 120.570 0.141 0.000 2.454 177 I HA -0.162 4.007 4.170 -0.000 0.000 0.254 177 I C 1.306 177.541 176.117 0.197 0.000 1.156 177 I CA 1.181 62.672 61.300 0.318 0.000 1.433 177 I CB -0.557 37.705 38.000 0.435 0.000 1.082 177 I HN -0.044 nan 8.210 nan 0.000 0.432 178 N N 0.457 119.218 118.700 0.103 0.000 2.321 178 N HA 0.146 4.886 4.740 -0.000 0.000 0.242 178 N C -0.607 174.911 175.510 0.012 0.000 1.141 178 N CA 0.052 53.141 53.050 0.065 0.000 0.864 178 N CB 0.439 38.962 38.487 0.060 0.000 1.100 178 N HN 0.353 nan 8.380 nan 0.000 0.510 179 C N -3.382 115.903 119.300 -0.025 0.000 3.086 179 C HA 0.527 4.987 4.460 -0.000 0.000 0.311 179 C C -1.792 173.137 174.990 -0.100 0.000 1.260 179 C CA -1.692 57.286 59.018 -0.066 0.000 1.426 179 C CB 2.173 29.877 27.740 -0.061 0.000 1.826 179 C HN -0.081 nan 8.230 nan 0.000 0.474 180 P HA -0.114 nan 4.420 nan 0.000 0.216 180 P C 1.320 178.574 177.300 -0.077 0.000 1.157 180 P CA 2.032 65.055 63.100 -0.129 0.000 0.880 180 P CB -0.043 31.552 31.700 -0.175 0.000 0.791 181 W N -0.222 120.979 121.300 -0.164 0.000 2.355 181 W HA -0.006 4.654 4.660 -0.000 0.000 0.309 181 W C 2.625 178.856 176.519 -0.480 0.000 1.206 181 W CA 1.723 58.955 57.345 -0.188 0.000 1.284 181 W CB -1.990 27.471 29.460 0.000 0.000 1.145 181 W HN 0.000 nan 8.180 nan 0.000 0.502 182 G N 0.026 108.655 108.800 -0.285 0.000 2.404 182 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.215 182 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.215 182 G C 1.608 175.897 174.900 -1.018 0.000 1.174 182 G CA 1.653 46.226 45.100 -0.878 0.000 0.780 182 G HN 0.091 nan 8.290 nan 0.000 0.537 183 V N 1.017 120.597 119.914 -0.557 0.000 2.255 183 V HA -0.211 3.909 4.120 -0.000 0.000 0.247 183 V C 2.665 178.447 176.094 -0.519 0.000 1.051 183 V CA 2.420 64.441 62.300 -0.464 0.000 1.018 183 V CB -0.535 31.218 31.823 -0.117 0.000 0.641 183 V HN 0.442 nan 8.190 nan 0.000 0.445 184 K N 0.229 120.364 120.400 -0.441 0.000 2.009 184 K HA -0.217 4.103 4.320 -0.000 0.000 0.210 184 K C 2.223 178.414 176.600 -0.681 0.000 1.049 184 K CA 1.790 57.785 56.287 -0.487 0.000 0.929 184 K CB -0.429 31.839 32.500 -0.388 0.000 0.714 184 K HN 0.412 nan 8.250 nan 0.000 0.440 185 A N 0.646 122.997 122.820 -0.782 0.000 1.877 185 A HA -0.123 4.196 4.320 -0.000 0.000 0.216 185 A C 2.084 179.348 177.584 -0.533 0.000 1.186 185 A CA 1.395 52.937 52.037 -0.824 0.000 0.620 185 A CB -0.889 17.090 19.000 -1.703 0.000 0.822 185 A HN 0.441 nan 8.150 nan 0.000 0.443 186 F N 0.032 119.468 119.950 -0.858 0.000 2.186 186 F HA -0.152 4.375 4.527 -0.000 0.000 0.299 186 F C 2.765 178.158 175.800 -0.678 0.000 1.090 186 F CA 1.082 58.503 58.000 -0.965 0.000 1.307 186 F CB -0.411 37.446 39.000 -1.904 0.000 1.019 186 F HN 0.184 nan 8.300 nan 0.000 0.489 187 T N -0.516 113.803 114.554 -0.391 0.000 2.788 187 T HA -0.131 4.219 4.350 -0.000 0.000 0.268 187 T C 2.112 176.740 174.700 -0.120 0.000 1.044 187 T CA 1.315 63.397 62.100 -0.030 0.000 1.139 187 T CB -0.738 68.105 68.868 -0.041 0.000 0.867 187 T HN 0.432 nan 8.240 nan 0.000 0.454 188 G N -0.629 107.945 108.800 -0.377 0.000 2.396 188 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.214 188 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.214 188 G C 1.213 176.011 174.900 -0.170 0.000 1.166 188 G CA 0.141 44.983 45.100 -0.430 0.000 0.793 188 G HN 0.537 nan 8.290 nan 0.000 0.533 189 Y N -0.155 120.106 120.300 -0.065 0.000 2.347 189 Y HA 0.263 4.813 4.550 -0.000 0.000 0.294 189 Y C 2.390 178.304 175.900 0.023 0.000 1.117 189 Y CA 0.216 58.279 58.100 -0.062 0.000 1.184 189 Y CB 0.223 38.613 38.460 -0.117 0.000 1.047 189 Y HN 0.024 nan 8.280 nan 0.000 0.546 190 L N -1.130 120.197 121.223 0.173 0.000 2.638 190 L HA 0.438 4.778 4.340 -0.000 0.000 0.232 190 L C 0.832 177.862 176.870 0.267 0.000 1.099 190 L CA 0.263 55.220 54.840 0.196 0.000 0.883 190 L CB 0.180 42.328 42.059 0.148 0.000 1.136 190 L HN 0.284 nan 8.230 nan 0.000 0.492 191 G N 0.302 109.257 108.800 0.258 0.000 2.631 191 G HA2 -0.113 3.846 3.960 -0.000 0.000 0.504 191 G HA3 -0.113 3.846 3.960 -0.000 0.000 0.504 191 G C 0.374 175.492 174.900 0.363 0.000 1.306 191 G CA -0.235 45.010 45.100 0.243 0.000 0.897 191 G HN 0.070 nan 8.290 nan 0.000 0.520 192 A N -0.857 122.082 122.820 0.199 0.000 2.123 192 A HA 0.354 4.673 4.320 -0.000 0.000 0.214 192 A C 1.220 178.753 177.584 -0.085 0.000 1.152 192 A CA 1.777 53.889 52.037 0.125 0.000 0.728 192 A CB -0.129 18.901 19.000 0.051 0.000 0.814 192 A HN 1.028 nan 8.150 nan 0.000 0.464 193 D N 0.633 120.985 120.400 -0.080 0.000 2.367 193 D HA 0.125 4.764 4.640 -0.000 0.000 0.255 193 D C 0.827 176.824 176.300 -0.504 0.000 1.300 193 D CA 0.167 54.039 54.000 -0.213 0.000 0.959 193 D CB 0.334 41.076 40.800 -0.096 0.000 1.064 193 D HN 0.285 nan 8.370 nan 0.000 0.509 194 K N 1.235 121.122 120.400 -0.856 0.000 2.360 194 K HA -0.129 4.191 4.320 -0.000 0.000 0.201 194 K C 1.825 178.060 176.600 -0.607 0.000 1.046 194 K CA 1.335 56.805 56.287 -1.361 0.000 0.940 194 K CB -0.044 31.811 32.500 -1.076 0.000 0.748 194 K HN 0.525 nan 8.250 nan 0.000 0.465 195 T N -1.425 112.929 114.554 -0.334 0.000 2.915 195 T HA -0.133 4.217 4.350 -0.000 0.000 0.269 195 T C 2.035 176.687 174.700 -0.080 0.000 1.071 195 T CA 1.591 63.598 62.100 -0.155 0.000 1.132 195 T CB -0.565 68.236 68.868 -0.112 0.000 0.878 195 T HN 0.297 nan 8.240 nan 0.000 0.479 196 T N -2.757 111.762 114.554 -0.058 0.000 3.085 196 T HA 0.013 4.363 4.350 -0.000 0.000 0.263 196 T C 1.398 176.204 174.700 0.176 0.000 1.127 196 T CA -0.053 62.083 62.100 0.060 0.000 1.103 196 T CB -0.543 68.398 68.868 0.122 0.000 0.921 196 T HN 0.452 nan 8.240 nan 0.000 0.510 197 W N 1.907 123.135 121.300 -0.120 0.000 2.453 197 W HA 0.499 5.159 4.660 -0.000 0.000 0.289 197 W C 2.851 179.297 176.519 -0.122 0.000 1.215 197 W CA -0.563 56.634 57.345 -0.248 0.000 1.297 197 W CB -1.407 28.029 29.460 -0.040 0.000 1.113 197 W HN 0.389 nan 8.180 nan 0.000 0.551 198 A N 1.188 124.110 122.820 0.171 0.000 1.948 198 A HA -0.302 4.018 4.320 -0.000 0.000 0.220 198 A C 2.041 179.639 177.584 0.023 0.000 1.177 198 A CA 2.302 54.403 52.037 0.108 0.000 0.636 198 A CB -1.164 17.864 19.000 0.048 0.000 0.815 198 A HN 0.544 nan 8.150 nan 0.000 0.449 199 Q N -2.098 117.636 119.800 -0.110 0.000 2.439 199 Q HA -0.147 4.193 4.340 -0.000 0.000 0.211 199 Q C 0.706 176.466 176.000 -0.399 0.000 0.978 199 Q CA 1.654 57.275 55.803 -0.303 0.000 0.897 199 Q CB -0.354 28.089 28.738 -0.491 0.000 0.956 199 Q HN 0.804 nan 8.270 nan 0.000 0.483 200 Y N -0.122 120.179 120.300 0.002 0.000 2.612 200 Y HA 0.307 4.857 4.550 -0.000 0.000 0.250 200 Y C -0.177 175.943 175.900 0.368 0.000 1.175 200 Y CA -0.879 57.296 58.100 0.125 0.000 1.205 200 Y CB 0.979 39.451 38.460 0.020 0.000 1.201 200 Y HN 0.107 nan 8.280 nan 0.000 0.532 201 D N -0.235 120.397 120.400 0.387 0.000 2.303 201 D HA 0.142 4.782 4.640 -0.000 0.000 0.236 201 D C 0.569 177.008 176.300 0.231 0.000 1.068 201 D CA 0.134 54.363 54.000 0.382 0.000 0.830 201 D CB 1.973 42.978 40.800 0.341 0.000 1.109 201 D HN 0.030 nan 8.370 nan 0.000 0.496 202 S N 1.990 117.824 115.700 0.223 0.000 2.383 202 S HA -0.154 4.316 4.470 -0.000 0.000 0.229 202 S C 1.966 176.583 174.600 0.029 0.000 1.030 202 S CA 0.726 58.983 58.200 0.095 0.000 1.002 202 S CB -0.045 63.202 63.200 0.078 0.000 0.829 202 S HN 0.676 nan 8.310 nan 0.000 0.467 203 C N 1.657 120.992 119.300 0.058 0.000 2.446 203 C HA 0.035 4.494 4.460 -0.000 0.000 0.277 203 C C 2.718 177.722 174.990 0.023 0.000 1.275 203 C CA 0.382 59.413 59.018 0.023 0.000 1.727 203 C CB -0.790 26.977 27.740 0.046 0.000 2.010 203 C HN 0.490 nan 8.230 nan 0.000 0.486 204 K N 0.911 121.347 120.400 0.060 0.000 2.057 204 K HA -0.032 4.288 4.320 -0.000 0.000 0.207 204 K C 1.847 178.463 176.600 0.025 0.000 1.049 204 K CA 1.229 57.547 56.287 0.052 0.000 0.931 204 K CB -0.708 31.841 32.500 0.081 0.000 0.714 204 K HN 0.518 nan 8.250 nan 0.000 0.440 205 L N 0.454 121.690 121.223 0.022 0.000 2.056 205 L HA -0.079 4.261 4.340 -0.000 0.000 0.207 205 L C 2.743 179.594 176.870 -0.032 0.000 1.078 205 L CA 1.022 55.862 54.840 -0.000 0.000 0.749 205 L CB -0.351 41.711 42.059 0.005 0.000 0.901 205 L HN 0.174 nan 8.230 nan 0.000 0.433 206 M N -0.312 119.232 119.600 -0.093 0.000 2.229 206 M HA -0.155 4.325 4.480 -0.000 0.000 0.264 206 M C 2.230 178.481 176.300 -0.081 0.000 1.063 206 M CA 1.706 56.887 55.300 -0.199 0.000 1.114 206 M CB -0.057 32.334 32.600 -0.348 0.000 1.387 206 M HN 0.254 nan 8.290 nan 0.000 0.420 207 A N 0.343 123.145 122.820 -0.030 0.000 2.067 207 A HA -0.138 4.182 4.320 -0.000 0.000 0.219 207 A C 1.817 179.429 177.584 0.047 0.000 1.158 207 A CA 1.447 53.492 52.037 0.014 0.000 0.661 207 A CB -0.385 18.625 19.000 0.016 0.000 0.801 207 A HN 0.600 nan 8.150 nan 0.000 0.452 208 K N -0.322 120.105 120.400 0.045 0.000 2.372 208 K HA 0.402 4.722 4.320 -0.000 0.000 0.200 208 K C 0.429 177.092 176.600 0.105 0.000 1.022 208 K CA 0.204 56.529 56.287 0.062 0.000 1.125 208 K CB 0.435 32.958 32.500 0.038 0.000 0.855 208 K HN 0.382 nan 8.250 nan 0.000 0.524 209 A N 1.907 124.817 122.820 0.149 0.000 2.445 209 A HA 0.092 4.412 4.320 -0.000 0.000 0.242 209 A C -0.145 177.665 177.584 0.377 0.000 1.075 209 A CA 0.038 52.243 52.037 0.280 0.000 0.777 209 A CB 0.295 19.505 19.000 0.350 0.000 1.013 209 A HN 0.058 nan 8.150 nan 0.000 0.493 210 E N 1.161 121.542 120.200 0.302 0.000 2.171 210 E HA 0.136 4.486 4.350 -0.000 0.000 0.271 210 E C 0.756 177.265 176.600 -0.152 0.000 0.916 210 E CA -0.586 55.877 56.400 0.106 0.000 0.774 210 E CB 1.532 31.256 29.700 0.040 0.000 1.128 210 E HN 0.831 nan 8.360 nan 0.000 0.403 211 Q N 2.136 121.559 119.800 -0.630 0.000 2.142 211 Q HA -0.293 4.047 4.340 -0.000 0.000 0.213 211 Q C 1.568 177.177 176.000 -0.652 0.000 1.004 211 Q CA 2.817 57.856 55.803 -1.272 0.000 0.883 211 Q CB -0.016 28.290 28.738 -0.720 0.000 0.939 211 Q HN 0.590 nan 8.270 nan 0.000 0.413 212 S N -0.307 115.217 115.700 -0.293 0.000 2.465 212 S HA -0.100 4.370 4.470 -0.000 0.000 0.241 212 S C 1.187 175.748 174.600 -0.064 0.000 1.000 212 S CA 1.253 59.366 58.200 -0.145 0.000 0.964 212 S CB -0.110 63.041 63.200 -0.083 0.000 0.763 212 S HN 0.406 nan 8.310 nan 0.000 0.512 213 N N 0.123 118.819 118.700 -0.008 0.000 2.236 213 N HA 0.189 4.929 4.740 -0.000 0.000 0.196 213 N C -0.486 175.166 175.510 0.236 0.000 1.114 213 N CA -0.135 52.984 53.050 0.115 0.000 0.859 213 N CB -0.065 38.515 38.487 0.155 0.000 0.982 213 N HN 0.589 nan 8.380 nan 0.000 0.493 214 Y N 1.465 121.735 120.300 -0.051 0.000 2.717 214 Y HA 0.031 4.581 4.550 -0.000 0.000 0.330 214 Y C 0.423 176.205 175.900 -0.197 0.000 1.217 214 Y CA -0.705 57.245 58.100 -0.250 0.000 1.506 214 Y CB 0.352 38.518 38.460 -0.490 0.000 1.268 214 Y HN -0.065 nan 8.280 nan 0.000 0.561 215 L N 3.907 125.123 121.223 -0.011 0.000 2.388 215 L HA 0.652 4.992 4.340 -0.000 0.000 0.264 215 L C -2.972 173.864 176.870 -0.057 0.000 0.998 215 L CA -3.161 51.660 54.840 -0.030 0.000 0.817 215 L CB 1.085 43.175 42.059 0.052 0.000 1.338 215 L HN 0.203 nan 8.230 nan 0.000 0.414 216 P HA 0.132 nan 4.420 nan 0.000 0.262 216 P C -1.076 176.358 177.300 0.224 0.000 1.182 216 P CA 0.490 63.550 63.100 -0.068 0.000 0.761 216 P CB 0.581 31.988 31.700 -0.490 0.000 0.795 217 M N 3.229 122.984 119.600 0.259 0.000 2.393 217 M HA 0.434 4.914 4.480 -0.000 0.000 0.299 217 M C -0.766 175.441 176.300 -0.156 0.000 1.103 217 M CA -1.046 54.345 55.300 0.152 0.000 0.910 217 M CB 2.542 35.224 32.600 0.136 0.000 1.659 217 M HN 0.186 nan 8.290 nan 0.000 0.445 218 L N 3.706 124.653 121.223 -0.459 0.000 2.409 218 L HA 0.798 5.138 4.340 -0.000 0.000 0.272 218 L C -1.762 174.856 176.870 -0.420 0.000 0.980 218 L CA -0.501 53.906 54.840 -0.722 0.000 0.826 218 L CB 2.023 43.127 42.059 -1.593 0.000 1.268 218 L HN 0.503 nan 8.230 nan 0.000 0.407 219 V N 3.551 123.287 119.914 -0.296 0.000 2.588 219 V HA 0.660 4.779 4.120 -0.000 0.000 0.304 219 V C -0.349 175.635 176.094 -0.183 0.000 1.042 219 V CA -0.441 61.760 62.300 -0.166 0.000 0.877 219 V CB 2.061 33.834 31.823 -0.083 0.000 0.996 219 V HN 0.852 nan 8.190 nan 0.000 0.425 220 S N 3.610 119.204 115.700 -0.177 0.000 2.478 220 S HA 0.685 5.155 4.470 -0.000 0.000 0.312 220 S C -0.780 173.909 174.600 0.149 0.000 1.094 220 S CA -0.559 57.555 58.200 -0.144 0.000 1.081 220 S CB 1.601 64.567 63.200 -0.391 0.000 1.007 220 S HN 0.751 nan 8.310 nan 0.000 0.475 221 Q N 1.813 121.689 119.800 0.128 0.000 2.323 221 Q HA 0.616 4.956 4.340 -0.000 0.000 0.271 221 Q C -0.364 175.573 176.000 -0.106 0.000 1.048 221 Q CA -0.390 55.467 55.803 0.090 0.000 0.792 221 Q CB 1.511 30.280 28.738 0.051 0.000 1.280 221 Q HN 0.753 nan 8.270 nan 0.000 0.441 222 G N 2.002 110.544 108.800 -0.430 0.000 2.390 222 G HA2 0.290 4.250 3.960 -0.000 0.000 0.270 222 G HA3 0.290 4.250 3.960 -0.000 0.000 0.270 222 G C 0.040 174.871 174.900 -0.114 0.000 1.211 222 G CA -0.223 44.642 45.100 -0.391 0.000 0.842 222 G HN 0.868 nan 8.290 nan 0.000 0.519 223 D N 0.393 120.777 120.400 -0.026 0.000 2.349 223 D HA 0.126 4.766 4.640 -0.000 0.000 0.224 223 D C 1.503 177.796 176.300 -0.011 0.000 1.029 223 D CA 0.538 54.534 54.000 -0.007 0.000 0.879 223 D CB 0.379 41.186 40.800 0.010 0.000 0.906 223 D HN 0.320 nan 8.370 nan 0.000 0.528 224 A N -0.003 122.807 122.820 -0.016 0.000 2.535 224 A HA 0.102 4.422 4.320 -0.000 0.000 0.273 224 A C 0.472 178.045 177.584 -0.018 0.000 1.267 224 A CA -0.468 51.556 52.037 -0.022 0.000 0.940 224 A CB -0.090 18.896 19.000 -0.023 0.000 1.101 224 A HN 0.091 nan 8.150 nan 0.000 0.521 225 D N 0.803 121.201 120.400 -0.003 0.000 2.358 225 D HA 0.027 4.666 4.640 -0.000 0.000 0.258 225 D C 0.311 176.587 176.300 -0.041 0.000 1.223 225 D CA -0.099 53.934 54.000 0.055 0.000 0.886 225 D CB 0.478 41.365 40.800 0.146 0.000 1.120 225 D HN 0.196 nan 8.370 nan 0.000 0.482 226 N N 3.249 121.838 118.700 -0.185 0.000 2.430 226 N HA -0.163 4.577 4.740 -0.000 0.000 0.186 226 N C 1.009 176.223 175.510 -0.493 0.000 1.032 226 N CA 0.777 53.593 53.050 -0.391 0.000 0.893 226 N CB -0.023 38.126 38.487 -0.563 0.000 0.957 226 N HN 0.514 nan 8.380 nan 0.000 0.442 227 F N -0.178 119.697 119.950 -0.124 0.000 2.727 227 F HA 0.174 4.701 4.527 -0.000 0.000 0.302 227 F C 1.876 177.597 175.800 -0.131 0.000 1.097 227 F CA -0.587 57.288 58.000 -0.208 0.000 1.330 227 F CB -0.093 38.719 39.000 -0.313 0.000 1.084 227 F HN -0.118 nan 8.300 nan 0.000 0.578 228 L N 1.164 122.432 121.223 0.076 0.000 1.976 228 L HA -0.323 4.016 4.340 -0.000 0.000 0.223 228 L C 2.015 178.898 176.870 0.023 0.000 1.081 228 L CA 2.373 57.250 54.840 0.061 0.000 0.784 228 L CB -0.823 41.254 42.059 0.029 0.000 0.896 228 L HN 0.170 nan 8.230 nan 0.000 0.438 229 D N -1.616 118.777 120.400 -0.013 0.000 2.149 229 D HA -0.207 4.433 4.640 -0.000 0.000 0.201 229 D C 2.147 178.422 176.300 -0.042 0.000 0.972 229 D CA 1.271 55.257 54.000 -0.025 0.000 0.835 229 D CB -0.012 40.767 40.800 -0.035 0.000 0.966 229 D HN 0.605 nan 8.370 nan 0.000 0.476 230 E N -1.323 118.835 120.200 -0.069 0.000 2.230 230 E HA -0.074 4.276 4.350 -0.000 0.000 0.192 230 E C 1.452 177.956 176.600 -0.159 0.000 0.987 230 E CA 0.563 56.897 56.400 -0.110 0.000 0.841 230 E CB 0.259 29.877 29.700 -0.138 0.000 0.783 230 E HN 0.219 nan 8.360 nan 0.000 0.481 231 Q N -0.825 118.882 119.800 -0.154 0.000 2.471 231 Q HA 0.131 4.471 4.340 -0.000 0.000 0.259 231 Q C 2.246 178.251 176.000 0.008 0.000 0.850 231 Q CA 0.092 55.783 55.803 -0.186 0.000 0.981 231 Q CB 0.428 28.817 28.738 -0.582 0.000 1.180 231 Q HN 0.283 nan 8.270 nan 0.000 0.571 232 L N 0.921 122.179 121.223 0.059 0.000 2.084 232 L HA 0.083 4.423 4.340 -0.000 0.000 0.202 232 L C 0.323 177.237 176.870 0.072 0.000 1.074 232 L CA 0.423 55.329 54.840 0.109 0.000 0.757 232 L CB -0.440 41.712 42.059 0.155 0.000 0.918 232 L HN 0.081 nan 8.230 nan 0.000 0.444 233 K N -0.318 120.110 120.400 0.047 0.000 3.451 233 K HA -0.171 4.149 4.320 -0.000 0.000 0.273 233 K C -1.798 174.824 176.600 0.037 0.000 0.944 233 K CA 0.265 56.571 56.287 0.033 0.000 0.734 233 K CB -1.112 31.403 32.500 0.025 0.000 1.437 233 K HN 0.320 nan 8.250 nan 0.000 0.454 234 P HA -0.241 nan 4.420 nan 0.000 0.218 234 P C 1.033 178.342 177.300 0.016 0.000 1.148 234 P CA 1.237 64.355 63.100 0.031 0.000 0.822 234 P CB 0.177 31.895 31.700 0.030 0.000 0.784 235 Q N -0.150 119.658 119.800 0.014 0.000 2.234 235 Q HA -0.129 4.211 4.340 -0.000 0.000 0.206 235 Q C 1.858 177.863 176.000 0.009 0.000 0.980 235 Q CA 1.107 56.914 55.803 0.008 0.000 0.869 235 Q CB -0.993 27.749 28.738 0.007 0.000 0.912 235 Q HN 0.360 nan 8.270 nan 0.000 0.436 236 N N 0.390 119.098 118.700 0.014 0.000 2.120 236 N HA -0.129 4.611 4.740 -0.000 0.000 0.188 236 N C 1.594 177.108 175.510 0.008 0.000 1.024 236 N CA 0.593 53.652 53.050 0.016 0.000 0.852 236 N CB -0.306 38.197 38.487 0.026 0.000 1.003 236 N HN 0.133 nan 8.380 nan 0.000 0.424 237 L N 0.247 121.472 121.223 0.003 0.000 2.072 237 L HA 0.025 4.365 4.340 -0.000 0.000 0.205 237 L C 1.837 178.690 176.870 -0.028 0.000 1.079 237 L CA 0.972 55.800 54.840 -0.019 0.000 0.752 237 L CB -0.414 41.631 42.059 -0.023 0.000 0.906 237 L HN -0.082 nan 8.230 nan 0.000 0.436 238 V N 0.151 120.057 119.914 -0.014 0.000 2.332 238 V HA -0.354 3.766 4.120 -0.000 0.000 0.248 238 V C 2.795 178.887 176.094 -0.004 0.000 1.055 238 V CA 1.739 64.033 62.300 -0.010 0.000 1.038 238 V CB -1.416 30.405 31.823 -0.005 0.000 0.651 238 V HN 0.598 nan 8.190 nan 0.000 0.450 239 A N -0.259 122.561 122.820 -0.001 0.000 1.883 239 A HA -0.185 4.135 4.320 -0.000 0.000 0.217 239 A C 2.368 179.955 177.584 0.004 0.000 1.186 239 A CA 2.303 54.343 52.037 0.005 0.000 0.624 239 A CB -0.716 18.288 19.000 0.008 0.000 0.822 239 A HN 0.370 nan 8.150 nan 0.000 0.444 240 V N -0.327 119.582 119.914 -0.008 0.000 2.427 240 V HA -0.176 3.944 4.120 -0.000 0.000 0.248 240 V C 2.998 179.081 176.094 -0.019 0.000 1.051 240 V CA 1.685 63.976 62.300 -0.015 0.000 1.048 240 V CB -1.200 30.601 31.823 -0.037 0.000 0.666 240 V HN 0.618 nan 8.190 nan 0.000 0.456 241 A N -0.102 122.700 122.820 -0.029 0.000 1.902 241 A HA -0.181 4.139 4.320 -0.000 0.000 0.217 241 A C 2.303 179.913 177.584 0.044 0.000 1.181 241 A CA 1.520 53.559 52.037 0.003 0.000 0.623 241 A CB -0.357 18.647 19.000 0.007 0.000 0.818 241 A HN 0.404 nan 8.150 nan 0.000 0.443 242 K N 0.070 120.488 120.400 0.031 0.000 2.026 242 K HA -0.154 4.166 4.320 -0.000 0.000 0.208 242 K C 2.045 178.674 176.600 0.048 0.000 1.048 242 K CA 1.730 58.040 56.287 0.038 0.000 0.929 242 K CB -0.620 31.895 32.500 0.026 0.000 0.713 242 K HN 0.736 nan 8.250 nan 0.000 0.439 243 Q N 0.567 120.393 119.800 0.042 0.000 2.291 243 Q HA -0.066 4.274 4.340 -0.000 0.000 0.206 243 Q C 1.238 177.284 176.000 0.077 0.000 0.976 243 Q CA 0.951 56.784 55.803 0.050 0.000 0.875 243 Q CB 0.108 28.869 28.738 0.039 0.000 0.927 243 Q HN 0.119 nan 8.270 nan 0.000 0.450 244 K N 0.126 120.582 120.400 0.093 0.000 2.358 244 K HA 0.050 4.370 4.320 -0.000 0.000 0.200 244 K C -0.473 176.254 176.600 0.213 0.000 1.030 244 K CA 0.134 56.518 56.287 0.162 0.000 1.097 244 K CB 0.798 33.388 32.500 0.150 0.000 0.862 244 K HN 0.074 nan 8.250 nan 0.000 0.534 245 D N 0.690 121.177 120.400 0.144 0.000 2.837 245 D HA -0.252 4.388 4.640 -0.000 0.000 0.230 245 D C -0.491 175.884 176.300 0.125 0.000 1.152 245 D CA 0.845 54.931 54.000 0.142 0.000 0.736 245 D CB -1.715 39.185 40.800 0.166 0.000 1.084 245 D HN 0.311 nan 8.370 nan 0.000 0.429 246 Y N 1.063 121.291 120.300 -0.121 0.000 2.359 246 Y HA 0.219 4.769 4.550 -0.000 0.000 0.330 246 Y C -1.388 174.424 175.900 -0.147 0.000 1.143 246 Y CA -1.495 56.388 58.100 -0.362 0.000 1.318 246 Y CB 0.891 39.074 38.460 -0.461 0.000 1.234 246 Y HN -0.133 nan 8.280 nan 0.000 0.522 247 P HA 0.004 nan 4.420 nan 0.000 0.235 247 P C -1.069 176.274 177.300 0.072 0.000 1.720 247 P CA 0.217 63.264 63.100 -0.089 0.000 1.003 247 P CB -0.295 31.317 31.700 -0.147 0.000 1.968 248 L N 1.343 122.648 121.223 0.138 0.000 2.307 248 L HA 0.540 4.879 4.340 -0.000 0.000 0.284 248 L C -0.429 176.449 176.870 0.014 0.000 1.023 248 L CA 0.051 54.951 54.840 0.100 0.000 0.810 248 L CB 1.894 44.008 42.059 0.091 0.000 1.231 248 L HN -0.149 nan 8.230 nan 0.000 0.423 249 T N 6.567 121.090 114.554 -0.052 0.000 2.791 249 T HA 0.502 4.852 4.350 -0.000 0.000 0.288 249 T C -0.857 173.763 174.700 -0.134 0.000 0.999 249 T CA -0.141 61.904 62.100 -0.090 0.000 0.952 249 T CB 0.840 69.632 68.868 -0.127 0.000 0.938 249 T HN 0.596 nan 8.240 nan 0.000 0.444 250 L N 3.799 124.966 121.223 -0.094 0.000 2.319 250 L HA 0.551 4.891 4.340 -0.000 0.000 0.281 250 L C -0.619 176.196 176.870 -0.092 0.000 1.005 250 L CA -0.436 54.347 54.840 -0.096 0.000 0.828 250 L CB 1.038 43.063 42.059 -0.056 0.000 1.227 250 L HN 0.565 nan 8.230 nan 0.000 0.415 251 E N 5.979 126.105 120.200 -0.123 0.000 2.158 251 E HA 0.399 4.749 4.350 -0.000 0.000 0.271 251 E C -0.990 175.550 176.600 -0.101 0.000 0.911 251 E CA -0.924 55.405 56.400 -0.117 0.000 0.767 251 E CB 1.927 31.525 29.700 -0.170 0.000 1.120 251 E HN 0.452 nan 8.360 nan 0.000 0.405 252 M N 2.458 122.021 119.600 -0.062 0.000 2.188 252 M HA 0.183 4.663 4.480 -0.000 0.000 0.357 252 M C -0.378 175.903 176.300 -0.032 0.000 1.204 252 M CA -0.372 54.906 55.300 -0.037 0.000 1.095 252 M CB 1.036 33.629 32.600 -0.011 0.000 1.604 252 M HN 0.317 nan 8.290 nan 0.000 0.464 253 Q N 2.323 122.112 119.800 -0.019 0.000 2.394 253 Q HA 0.307 4.647 4.340 -0.000 0.000 0.259 253 Q C -0.499 175.652 176.000 0.252 0.000 1.021 253 Q CA -0.241 55.608 55.803 0.077 0.000 0.805 253 Q CB 0.846 29.541 28.738 -0.071 0.000 1.226 253 Q HN 0.601 nan 8.270 nan 0.000 0.476 254 T N 1.138 115.832 114.554 0.233 0.000 2.871 254 T HA 0.206 4.556 4.350 -0.000 0.000 0.296 254 T C 1.288 176.099 174.700 0.186 0.000 0.998 254 T CA 1.359 63.564 62.100 0.175 0.000 1.162 254 T CB 0.271 69.213 68.868 0.124 0.000 0.947 254 T HN 0.885 nan 8.240 nan 0.000 0.536 255 G N 2.566 111.405 108.800 0.065 0.000 2.253 255 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.251 255 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.251 255 G C 0.021 174.842 174.900 -0.132 0.000 0.998 255 G CA -0.208 44.855 45.100 -0.063 0.000 0.621 255 G HN 0.695 nan 8.290 nan 0.000 0.524 256 Y N 2.602 122.920 120.300 0.031 0.000 2.301 256 Y HA 0.483 5.033 4.550 -0.000 0.000 0.328 256 Y C 1.138 176.956 175.900 -0.136 0.000 1.242 256 Y CA -0.112 57.992 58.100 0.006 0.000 1.323 256 Y CB 0.782 39.284 38.460 0.071 0.000 1.266 256 Y HN 0.408 nan 8.280 nan 0.000 0.527 257 D N -0.696 119.761 120.400 0.095 0.000 2.570 257 D HA 0.081 4.721 4.640 -0.000 0.000 0.266 257 D C 0.370 176.755 176.300 0.142 0.000 1.182 257 D CA -0.226 53.831 54.000 0.095 0.000 1.088 257 D CB -0.087 40.808 40.800 0.158 0.000 1.186 257 D HN 0.650 nan 8.370 nan 0.000 0.618 258 H N -1.383 117.822 119.070 0.225 0.000 2.553 258 H HA 0.221 4.777 4.556 -0.000 0.000 0.265 258 H C 0.425 176.020 175.328 0.444 0.000 0.964 258 H CA 0.536 56.832 56.048 0.412 0.000 1.156 258 H CB 0.041 30.135 29.762 0.554 0.000 1.411 258 H HN 0.360 nan 8.280 nan 0.000 0.558 259 S N -1.392 114.545 115.700 0.396 0.000 2.617 259 S HA -0.061 4.409 4.470 -0.000 0.000 0.259 259 S C 0.898 175.538 174.600 0.067 0.000 1.301 259 S CA -0.541 57.830 58.200 0.285 0.000 0.984 259 S CB 0.243 63.709 63.200 0.443 0.000 0.954 259 S HN 0.306 nan 8.310 nan 0.000 0.572 260 Y N -0.196 120.045 120.300 -0.098 0.000 2.571 260 Y HA 0.120 4.670 4.550 -0.000 0.000 0.294 260 Y C 1.534 177.298 175.900 -0.226 0.000 1.141 260 Y CA 0.514 58.451 58.100 -0.271 0.000 1.308 260 Y CB -0.563 37.667 38.460 -0.383 0.000 1.002 260 Y HN 0.671 nan 8.280 nan 0.000 0.551 261 F N -1.777 118.254 119.950 0.136 0.000 2.186 261 F HA -0.234 4.293 4.527 -0.000 0.000 0.299 261 F C 2.297 178.222 175.800 0.208 0.000 1.090 261 F CA 1.382 59.460 58.000 0.131 0.000 1.307 261 F CB -0.697 38.394 39.000 0.153 0.000 1.019 261 F HN 0.093 nan 8.300 nan 0.000 0.489 262 F N 0.854 121.003 119.950 0.331 0.000 2.084 262 F HA -0.183 4.344 4.527 -0.000 0.000 0.296 262 F C 2.177 178.107 175.800 0.216 0.000 1.111 262 F CA 1.553 59.781 58.000 0.380 0.000 1.224 262 F CB -0.391 38.837 39.000 0.380 0.000 0.991 262 F HN -0.165 nan 8.300 nan 0.000 0.471 263 I N 0.794 121.161 120.570 -0.338 0.000 2.208 263 I HA -0.356 3.814 4.170 -0.000 0.000 0.245 263 I C 2.693 178.506 176.117 -0.506 0.000 1.097 263 I CA 1.673 62.510 61.300 -0.771 0.000 1.363 263 I CB -0.798 36.541 38.000 -1.102 0.000 1.051 263 I HN 0.360 nan 8.210 nan 0.000 0.413 264 S N -0.242 115.254 115.700 -0.339 0.000 2.442 264 S HA -0.128 4.342 4.470 -0.000 0.000 0.236 264 S C 1.955 176.414 174.600 -0.235 0.000 1.007 264 S CA 1.414 59.439 58.200 -0.292 0.000 0.965 264 S CB -0.416 62.650 63.200 -0.223 0.000 0.773 264 S HN 0.359 nan 8.310 nan 0.000 0.504 265 S N 0.635 116.193 115.700 -0.237 0.000 2.428 265 S HA 0.230 4.700 4.470 -0.000 0.000 0.230 265 S C 0.515 174.622 174.600 -0.822 0.000 1.014 265 S CA 0.732 58.635 58.200 -0.494 0.000 0.957 265 S CB -0.315 62.553 63.200 -0.553 0.000 0.784 265 S HN 0.713 nan 8.310 nan 0.000 0.499 266 F N -0.817 119.071 119.950 -0.103 0.000 2.772 266 F HA 0.441 4.968 4.527 -0.000 0.000 0.316 266 F C 1.134 177.043 175.800 0.181 0.000 1.114 266 F CA -0.648 57.362 58.000 0.016 0.000 1.191 266 F CB -0.062 38.913 39.000 -0.043 0.000 1.065 266 F HN 0.040 nan 8.300 nan 0.000 0.534 267 I N 0.980 121.654 120.570 0.175 0.000 2.361 267 I HA -0.230 3.940 4.170 -0.000 0.000 0.251 267 I C 1.796 178.036 176.117 0.204 0.000 1.133 267 I CA 1.826 63.226 61.300 0.166 0.000 1.413 267 I CB -0.300 37.597 38.000 -0.172 0.000 1.073 267 I HN -0.024 nan 8.210 nan 0.000 0.424 268 D N -0.096 120.366 120.400 0.102 0.000 2.117 268 D HA -0.246 4.394 4.640 -0.000 0.000 0.198 268 D C 2.037 178.441 176.300 0.173 0.000 0.982 268 D CA 1.275 55.333 54.000 0.096 0.000 0.828 268 D CB -0.342 40.472 40.800 0.023 0.000 0.967 268 D HN 0.557 nan 8.370 nan 0.000 0.464 269 Q N -0.099 119.830 119.800 0.216 0.000 2.096 269 Q HA -0.205 4.135 4.340 -0.000 0.000 0.204 269 Q C 1.848 177.985 176.000 0.228 0.000 0.982 269 Q CA 1.314 57.242 55.803 0.208 0.000 0.850 269 Q CB -0.036 28.841 28.738 0.231 0.000 0.901 269 Q HN 0.515 nan 8.270 nan 0.000 0.422 270 H N -0.090 119.100 119.070 0.200 0.000 2.395 270 H HA -0.053 4.503 4.556 -0.000 0.000 0.299 270 H C 2.272 177.819 175.328 0.366 0.000 1.070 270 H CA 1.275 57.473 56.048 0.251 0.000 1.356 270 H CB 0.183 30.171 29.762 0.377 0.000 1.401 270 H HN 0.299 nan 8.280 nan 0.000 0.524 271 L N 0.199 121.692 121.223 0.450 0.000 2.046 271 L HA -0.160 4.180 4.340 -0.000 0.000 0.208 271 L C 2.637 179.688 176.870 0.303 0.000 1.077 271 L CA 0.667 55.734 54.840 0.379 0.000 0.747 271 L CB -0.292 41.911 42.059 0.240 0.000 0.896 271 L HN 0.064 nan 8.230 nan 0.000 0.432 272 V N -0.477 119.572 119.914 0.226 0.000 2.407 272 V HA -0.312 3.808 4.120 -0.000 0.000 0.248 272 V C 2.202 178.406 176.094 0.183 0.000 1.055 272 V CA 1.836 64.239 62.300 0.173 0.000 1.049 272 V CB -0.623 31.275 31.823 0.125 0.000 0.662 272 V HN 0.373 nan 8.190 nan 0.000 0.455 273 F N 0.695 120.664 119.950 0.031 0.000 2.102 273 F HA -0.187 4.340 4.527 -0.000 0.000 0.298 273 F C 2.550 178.368 175.800 0.030 0.000 1.105 273 F CA 1.976 59.947 58.000 -0.048 0.000 1.239 273 F CB -0.473 38.395 39.000 -0.221 0.000 0.991 273 F HN 0.247 nan 8.300 nan 0.000 0.474 274 H N -1.692 117.472 119.070 0.157 0.000 2.428 274 H HA -0.125 4.431 4.556 -0.000 0.000 0.296 274 H C 2.078 177.450 175.328 0.072 0.000 1.062 274 H CA 1.651 57.768 56.048 0.114 0.000 1.350 274 H CB -0.903 29.025 29.762 0.277 0.000 1.403 274 H HN 0.431 nan 8.280 nan 0.000 0.533 275 H N 1.628 120.757 119.070 0.097 0.000 2.353 275 H HA -0.131 4.425 4.556 -0.000 0.000 0.298 275 H C 2.115 177.376 175.328 -0.112 0.000 1.103 275 H CA 1.928 57.991 56.048 0.025 0.000 1.293 275 H CB 0.158 29.938 29.762 0.031 0.000 1.372 275 H HN 0.370 nan 8.280 nan 0.000 0.501 276 Q N -0.997 118.609 119.800 -0.324 0.000 2.077 276 Q HA -0.239 4.101 4.340 -0.000 0.000 0.206 276 Q C 1.833 177.437 176.000 -0.659 0.000 0.989 276 Q CA 2.128 57.559 55.803 -0.620 0.000 0.853 276 Q CB -0.285 27.831 28.738 -1.036 0.000 0.907 276 Q HN 0.671 nan 8.270 nan 0.000 0.418 277 Y N -0.362 119.838 120.300 -0.166 0.000 2.490 277 Y HA 0.042 4.592 4.550 -0.000 0.000 0.285 277 Y C 1.922 177.782 175.900 -0.066 0.000 1.117 277 Y CA 0.132 58.164 58.100 -0.112 0.000 1.262 277 Y CB 0.182 38.574 38.460 -0.113 0.000 1.043 277 Y HN 0.008 nan 8.280 nan 0.000 0.553 278 L N -1.174 120.075 121.223 0.044 0.000 2.240 278 L HA -0.021 4.319 4.340 -0.000 0.000 0.211 278 L C 0.982 177.820 176.870 -0.052 0.000 1.106 278 L CA 0.374 55.238 54.840 0.040 0.000 0.793 278 L CB -0.187 41.932 42.059 0.100 0.000 0.927 278 L HN 0.019 nan 8.230 nan 0.000 0.446 279 S N 0.000 115.582 115.700 -0.197 0.000 2.498 279 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 279 S CA 0.000 58.061 58.200 -0.232 0.000 1.107 279 S CB 0.000 62.898 63.200 -0.504 0.000 0.593 279 S HN 0.000 nan 8.310 nan 0.000 0.517