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 1jn1_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIRIGHGFDV HAFGEDRPLI IGGVEVPYHT GFIAHSDGDV ALHALTDAIL DATA SEQUENCE GAAALGDIGK LFPDTDMQYK NADSRGLLRE AFRQVQEKGY KIGNVDITII DATA SEQUENCE AQAPKMRPHI DAMRAKIAED LQCDIEQVNV KATTTEKLGF TGRQEGIACE DATA SEQUENCE AVALLIR 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.406 176.300 0.177 0.000 1.140 1 M CA 0.000 55.380 55.300 0.133 0.000 0.988 1 M CB 0.000 32.700 32.600 0.167 0.000 1.302 2 I N 2.659 123.299 120.570 0.116 0.000 2.545 2 I HA 0.591 4.761 4.170 -0.000 0.000 0.292 2 I C -0.989 175.135 176.117 0.012 0.000 1.040 2 I CA -0.850 60.492 61.300 0.070 0.000 1.068 2 I CB 1.787 39.814 38.000 0.044 0.000 1.251 2 I HN 0.629 nan 8.210 nan 0.000 0.424 3 R N 5.964 126.416 120.500 -0.080 0.000 2.599 3 R HA 0.517 4.857 4.340 -0.000 0.000 0.295 3 R C -1.102 175.144 176.300 -0.090 0.000 0.963 3 R CA -1.017 55.011 56.100 -0.120 0.000 0.883 3 R CB 2.520 32.647 30.300 -0.288 0.000 1.171 3 R HN 0.396 nan 8.270 nan 0.000 0.450 4 I N 0.734 121.276 120.570 -0.046 0.000 2.499 4 I HA 0.581 4.751 4.170 -0.000 0.000 0.296 4 I C 0.067 176.178 176.117 -0.010 0.000 0.992 4 I CA -0.237 61.051 61.300 -0.019 0.000 1.297 4 I CB 1.712 39.711 38.000 -0.002 0.000 1.410 4 I HN 0.751 nan 8.210 nan 0.000 0.507 5 G N 5.169 113.980 108.800 0.018 0.000 2.690 5 G HA2 0.496 4.456 3.960 -0.000 0.000 0.293 5 G HA3 0.496 4.456 3.960 -0.000 0.000 0.293 5 G C -1.915 173.057 174.900 0.119 0.000 1.399 5 G CA -0.362 44.766 45.100 0.047 0.000 0.890 5 G HN 0.818 nan 8.290 nan 0.000 0.485 6 H N -0.454 118.628 119.070 0.020 0.000 2.954 6 H HA 0.695 5.251 4.556 -0.000 0.000 0.361 6 H C -1.029 174.340 175.328 0.067 0.000 1.122 6 H CA -0.149 55.923 56.048 0.039 0.000 1.217 6 H CB 1.978 31.757 29.762 0.029 0.000 1.776 6 H HN 1.041 nan 8.280 nan 0.000 0.533 7 G N 2.948 111.401 108.800 -0.579 0.000 2.667 7 G HA2 0.481 4.441 3.960 -0.000 0.000 0.298 7 G HA3 0.481 4.441 3.960 -0.000 0.000 0.298 7 G C -2.334 172.371 174.900 -0.325 0.000 1.377 7 G CA -0.676 44.236 45.100 -0.313 0.000 0.964 7 G HN 0.405 nan 8.290 nan 0.000 0.493 8 F N 1.197 121.009 119.950 -0.230 0.000 2.578 8 F HA 0.752 5.279 4.527 -0.000 0.000 0.311 8 F C -1.822 173.965 175.800 -0.022 0.000 1.094 8 F CA -0.904 57.033 58.000 -0.106 0.000 0.923 8 F CB 2.801 41.800 39.000 -0.002 0.000 1.230 8 F HN 0.436 nan 8.300 nan 0.000 0.450 9 D N 3.552 123.462 120.400 -0.816 0.000 2.947 9 D HA 0.571 5.211 4.640 -0.000 0.000 0.224 9 D C -1.771 174.101 176.300 -0.713 0.000 1.230 9 D CA -0.106 53.513 54.000 -0.634 0.000 0.871 9 D CB 2.844 43.540 40.800 -0.173 0.000 1.671 9 D HN 0.401 nan 8.370 nan 0.000 0.507 10 V N 4.054 123.587 119.914 -0.635 0.000 2.604 10 V HA 0.513 4.633 4.120 -0.000 0.000 0.305 10 V C -0.735 175.066 176.094 -0.487 0.000 1.043 10 V CA -0.552 61.486 62.300 -0.436 0.000 0.888 10 V CB 2.005 33.596 31.823 -0.386 0.000 0.995 10 V HN 0.582 nan 8.190 nan 0.000 0.429 11 H N 1.921 120.862 119.070 -0.216 0.000 2.894 11 H HA 0.685 5.241 4.556 -0.000 0.000 0.367 11 H C -0.085 175.046 175.328 -0.328 0.000 1.144 11 H CA -0.193 55.723 56.048 -0.219 0.000 1.180 11 H CB 2.292 31.976 29.762 -0.131 0.000 1.758 11 H HN 0.798 nan 8.280 nan 0.000 0.541 12 A N 2.332 125.074 122.820 -0.130 0.000 2.304 12 A HA 0.338 4.658 4.320 -0.000 0.000 0.271 12 A C 0.394 177.866 177.584 -0.187 0.000 1.091 12 A CA -0.354 51.532 52.037 -0.252 0.000 0.812 12 A CB 0.156 19.074 19.000 -0.137 0.000 1.056 12 A HN 0.719 nan 8.150 nan 0.000 0.489 13 F N 0.978 120.948 119.950 0.034 0.000 2.512 13 F HA 0.130 4.657 4.527 -0.000 0.000 0.296 13 F C 1.977 177.777 175.800 0.001 0.000 1.110 13 F CA 0.394 58.402 58.000 0.014 0.000 1.446 13 F CB 0.027 39.039 39.000 0.020 0.000 1.092 13 F HN 0.644 nan 8.300 nan 0.000 0.554 14 G N 0.928 109.826 108.800 0.164 0.000 2.483 14 G HA2 0.095 4.055 3.960 -0.000 0.000 0.248 14 G HA3 0.095 4.055 3.960 -0.000 0.000 0.248 14 G C -0.759 174.174 174.900 0.055 0.000 1.248 14 G CA -0.390 44.768 45.100 0.096 0.000 0.838 14 G HN 0.217 nan 8.290 nan 0.000 0.566 15 E N 1.492 121.722 120.200 0.050 0.000 2.052 15 E HA 0.138 4.488 4.350 -0.000 0.000 0.283 15 E C -0.569 176.056 176.600 0.042 0.000 1.071 15 E CA -0.573 55.852 56.400 0.041 0.000 0.851 15 E CB 0.407 30.131 29.700 0.040 0.000 1.066 15 E HN 0.352 nan 8.360 nan 0.000 0.396 16 D N 2.556 122.979 120.400 0.038 0.000 2.383 16 D HA 0.231 4.871 4.640 -0.000 0.000 0.248 16 D C 0.004 176.362 176.300 0.098 0.000 1.170 16 D CA -0.122 53.893 54.000 0.025 0.000 0.977 16 D CB 0.764 41.493 40.800 -0.119 0.000 1.120 16 D HN 0.493 nan 8.370 nan 0.000 0.481 17 R N -0.474 120.116 120.500 0.149 0.000 2.892 17 R HA 0.648 4.988 4.340 -0.000 0.000 0.265 17 R C -2.621 173.806 176.300 0.211 0.000 1.025 17 R CA -1.745 54.451 56.100 0.160 0.000 0.982 17 R CB 0.541 30.903 30.300 0.103 0.000 1.185 17 R HN 0.153 nan 8.270 nan 0.000 0.484 18 P HA -0.087 nan 4.420 nan 0.000 0.260 18 P C -0.741 176.543 177.300 -0.028 0.000 1.172 18 P CA 0.177 63.304 63.100 0.045 0.000 0.760 18 P CB 0.610 32.327 31.700 0.028 0.000 0.773 19 L N 5.139 126.248 121.223 -0.190 0.000 2.276 19 L HA 0.421 4.761 4.340 -0.000 0.000 0.286 19 L C -0.071 176.681 176.870 -0.196 0.000 1.061 19 L CA -0.599 54.081 54.840 -0.265 0.000 0.807 19 L CB 0.356 42.032 42.059 -0.638 0.000 1.177 19 L HN 0.285 nan 8.230 nan 0.000 0.429 20 I N 6.651 127.148 120.570 -0.122 0.000 2.439 20 I HA 0.332 4.501 4.170 -0.000 0.000 0.283 20 I C -0.795 175.275 176.117 -0.080 0.000 1.023 20 I CA -0.484 60.761 61.300 -0.091 0.000 1.100 20 I CB 1.896 39.864 38.000 -0.053 0.000 1.238 20 I HN 0.428 nan 8.210 nan 0.000 0.445 21 I N 4.877 125.396 120.570 -0.085 0.000 2.410 21 I HA 0.320 4.490 4.170 -0.000 0.000 0.286 21 I C 1.069 177.155 176.117 -0.050 0.000 1.009 21 I CA -0.268 60.992 61.300 -0.067 0.000 1.111 21 I CB 1.083 39.035 38.000 -0.079 0.000 1.262 21 I HN 0.871 nan 8.210 nan 0.000 0.443 22 G N 4.656 113.434 108.800 -0.037 0.000 2.198 22 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.260 22 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.260 22 G C 0.914 175.799 174.900 -0.026 0.000 1.025 22 G CA 0.761 45.844 45.100 -0.029 0.000 0.769 22 G HN 1.511 nan 8.290 nan 0.000 0.507 23 G N -2.170 106.613 108.800 -0.027 0.000 4.244 23 G HA2 -0.043 3.917 3.960 -0.000 0.000 0.222 23 G HA3 -0.043 3.917 3.960 -0.000 0.000 0.222 23 G C 0.832 175.714 174.900 -0.030 0.000 1.665 23 G CA 0.493 45.580 45.100 -0.023 0.000 1.315 23 G HN 1.666 nan 8.290 nan 0.000 0.637 24 V N 2.064 121.958 119.914 -0.033 0.000 3.233 24 V HA 0.235 4.355 4.120 -0.000 0.000 0.290 24 V C 0.650 176.707 176.094 -0.063 0.000 1.275 24 V CA 1.555 63.830 62.300 -0.042 0.000 1.375 24 V CB 0.557 32.353 31.823 -0.045 0.000 0.980 24 V HN 0.625 nan 8.190 nan 0.000 0.521 25 E N 1.554 121.711 120.200 -0.071 0.000 2.113 25 E HA 0.491 4.841 4.350 -0.000 0.000 0.273 25 E C -1.019 175.495 176.600 -0.144 0.000 0.924 25 E CA -0.486 55.851 56.400 -0.106 0.000 0.764 25 E CB 1.803 31.452 29.700 -0.084 0.000 1.104 25 E HN 0.440 nan 8.360 nan 0.000 0.406 26 V N 5.091 124.879 119.914 -0.208 0.000 2.407 26 V HA 0.267 4.387 4.120 -0.000 0.000 0.278 26 V C -2.127 173.747 176.094 -0.368 0.000 1.037 26 V CA -1.915 60.239 62.300 -0.243 0.000 0.900 26 V CB 1.161 32.839 31.823 -0.241 0.000 0.983 26 V HN 0.594 nan 8.190 nan 0.000 0.459 27 P HA 0.287 nan 4.420 nan 0.000 0.274 27 P C 0.279 177.401 177.300 -0.297 0.000 1.470 27 P CA -0.262 62.657 63.100 -0.301 0.000 1.001 27 P CB 0.122 31.739 31.700 -0.140 0.000 1.332 28 Y N 2.069 122.091 120.300 -0.463 0.000 2.110 28 Y HA -0.318 4.232 4.550 -0.000 0.000 0.258 28 Y C 1.881 177.735 175.900 -0.077 0.000 1.271 28 Y CA 1.955 59.838 58.100 -0.362 0.000 1.080 28 Y CB -0.520 37.536 38.460 -0.674 0.000 0.892 28 Y HN 0.520 nan 8.280 nan 0.000 0.510 29 H N -5.676 113.505 119.070 0.185 0.000 2.984 29 H HA 0.330 4.886 4.556 -0.000 0.000 0.277 29 H C 0.447 175.884 175.328 0.182 0.000 1.502 29 H CA -0.163 55.982 56.048 0.162 0.000 1.195 29 H CB 0.954 30.814 29.762 0.165 0.000 1.866 29 H HN -0.100 nan 8.280 nan 0.000 0.594 30 T N -0.198 114.646 114.554 0.483 0.000 2.684 30 T HA 0.043 4.393 4.350 -0.000 0.000 0.253 30 T C 1.820 176.743 174.700 0.372 0.000 1.057 30 T CA 1.135 63.432 62.100 0.328 0.000 1.162 30 T CB -1.003 67.991 68.868 0.209 0.000 0.868 30 T HN 0.724 nan 8.240 nan 0.000 0.409 31 G N 0.537 109.619 108.800 0.469 0.000 3.375 31 G HA2 0.169 4.129 3.960 -0.000 0.000 0.247 31 G HA3 0.169 4.129 3.960 -0.000 0.000 0.247 31 G C 0.761 175.946 174.900 0.476 0.000 1.343 31 G CA -0.442 44.911 45.100 0.422 0.000 1.368 31 G HN 0.353 nan 8.290 nan 0.000 0.549 32 F N 0.755 120.767 119.950 0.105 0.000 2.069 32 F HA -0.129 4.398 4.527 -0.000 0.000 0.298 32 F C 2.346 178.132 175.800 -0.024 0.000 1.113 32 F CA 1.477 59.329 58.000 -0.247 0.000 1.214 32 F CB 0.061 38.739 39.000 -0.536 0.000 0.978 32 F HN 0.204 nan 8.300 nan 0.000 0.474 33 I N 0.199 120.865 120.570 0.159 0.000 2.142 33 I HA -0.334 3.836 4.170 -0.000 0.000 0.240 33 I C 2.722 178.765 176.117 -0.123 0.000 1.078 33 I CA 1.287 62.611 61.300 0.039 0.000 1.343 33 I CB -1.059 36.986 38.000 0.076 0.000 1.046 33 I HN 0.262 nan 8.210 nan 0.000 0.405 34 A N -0.019 122.732 122.820 -0.115 0.000 1.948 34 A HA -0.261 4.059 4.320 -0.000 0.000 0.220 34 A C 2.163 179.470 177.584 -0.462 0.000 1.177 34 A CA 1.699 53.566 52.037 -0.282 0.000 0.636 34 A CB -0.949 17.887 19.000 -0.273 0.000 0.815 34 A HN 0.474 nan 8.150 nan 0.000 0.449 35 H N 0.150 118.997 119.070 -0.371 0.000 2.436 35 H HA -0.066 4.490 4.556 -0.000 0.000 0.294 35 H C 2.631 177.819 175.328 -0.233 0.000 1.048 35 H CA 1.381 57.199 56.048 -0.383 0.000 1.353 35 H CB -0.272 29.446 29.762 -0.074 0.000 1.414 35 H HN 0.726 nan 8.280 nan 0.000 0.536 36 S N 0.902 116.422 115.700 -0.301 0.000 2.432 36 S HA -0.305 4.165 4.470 -0.000 0.000 0.243 36 S C 1.893 176.370 174.600 -0.204 0.000 1.069 36 S CA 1.892 59.886 58.200 -0.343 0.000 1.047 36 S CB -0.407 62.627 63.200 -0.278 0.000 0.854 36 S HN 0.472 nan 8.310 nan 0.000 0.474 37 D N 2.145 122.474 120.400 -0.119 0.000 2.104 37 D HA -0.104 4.536 4.640 -0.000 0.000 0.194 37 D C 1.603 177.787 176.300 -0.193 0.000 0.994 37 D CA 1.806 55.754 54.000 -0.087 0.000 0.830 37 D CB -0.992 39.819 40.800 0.017 0.000 0.959 37 D HN 0.805 nan 8.370 nan 0.000 0.452 38 G N 1.403 110.020 108.800 -0.305 0.000 2.160 38 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.244 38 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.244 38 G C -0.062 174.563 174.900 -0.459 0.000 1.022 38 G CA 0.417 45.004 45.100 -0.855 0.000 0.741 38 G HN 0.478 nan 8.290 nan 0.000 0.508 39 D N 1.025 121.116 120.400 -0.514 0.000 2.522 39 D HA 0.358 4.998 4.640 -0.000 0.000 0.218 39 D C 2.090 178.061 176.300 -0.549 0.000 1.149 39 D CA 0.199 53.917 54.000 -0.469 0.000 0.981 39 D CB 0.497 41.022 40.800 -0.459 0.000 1.041 39 D HN 0.507 nan 8.370 nan 0.000 0.518 40 V N 1.978 121.796 119.914 -0.160 0.000 2.660 40 V HA -0.229 3.891 4.120 -0.000 0.000 0.257 40 V C 2.056 178.095 176.094 -0.093 0.000 1.088 40 V CA 1.792 64.073 62.300 -0.031 0.000 1.106 40 V CB -1.052 30.775 31.823 0.006 0.000 0.686 40 V HN 0.401 nan 8.190 nan 0.000 0.481 41 A N 0.774 123.520 122.820 -0.124 0.000 1.874 41 A HA 0.120 4.440 4.320 -0.000 0.000 0.214 41 A C 2.210 179.744 177.584 -0.083 0.000 1.189 41 A CA 1.742 53.731 52.037 -0.081 0.000 0.615 41 A CB -0.496 18.466 19.000 -0.064 0.000 0.830 41 A HN 0.536 nan 8.150 nan 0.000 0.443 42 L N -1.367 119.769 121.223 -0.144 0.000 2.109 42 L HA -0.130 4.210 4.340 -0.000 0.000 0.207 42 L C 2.494 179.366 176.870 0.004 0.000 1.086 42 L CA 1.338 56.127 54.840 -0.085 0.000 0.760 42 L CB -0.816 41.179 42.059 -0.107 0.000 0.910 42 L HN 0.537 nan 8.230 nan 0.000 0.437 43 H N -0.373 118.687 119.070 -0.017 0.000 2.357 43 H HA -0.086 4.470 4.556 -0.000 0.000 0.301 43 H C 2.373 177.707 175.328 0.010 0.000 1.082 43 H CA 0.762 56.800 56.048 -0.018 0.000 1.342 43 H CB 0.083 29.851 29.762 0.010 0.000 1.389 43 H HN 0.378 nan 8.280 nan 0.000 0.511 44 A N 1.458 124.340 122.820 0.104 0.000 1.873 44 A HA -0.116 4.204 4.320 -0.000 0.000 0.215 44 A C 2.330 179.922 177.584 0.014 0.000 1.186 44 A CA 0.938 52.995 52.037 0.034 0.000 0.616 44 A CB -0.712 18.276 19.000 -0.021 0.000 0.823 44 A HN 0.394 nan 8.150 nan 0.000 0.442 45 L N -0.270 120.960 121.223 0.011 0.000 2.079 45 L HA -0.167 4.173 4.340 -0.000 0.000 0.210 45 L C 2.458 179.347 176.870 0.031 0.000 1.081 45 L CA 2.374 57.217 54.840 0.005 0.000 0.752 45 L CB -0.799 41.257 42.059 -0.006 0.000 0.896 45 L HN 0.411 nan 8.230 nan 0.000 0.433 46 T N -0.543 114.049 114.554 0.063 0.000 2.737 46 T HA -0.187 4.163 4.350 -0.000 0.000 0.265 46 T C 1.412 176.163 174.700 0.085 0.000 1.038 46 T CA 1.556 63.713 62.100 0.094 0.000 1.144 46 T CB -0.242 68.707 68.868 0.134 0.000 0.866 46 T HN 0.330 nan 8.240 nan 0.000 0.434 47 D N 1.029 121.477 120.400 0.080 0.000 2.158 47 D HA -0.045 4.595 4.640 -0.000 0.000 0.197 47 D C 2.204 178.531 176.300 0.044 0.000 0.995 47 D CA 1.166 55.207 54.000 0.068 0.000 0.846 47 D CB -0.348 40.495 40.800 0.071 0.000 0.941 47 D HN 0.396 nan 8.370 nan 0.000 0.456 48 A N 0.080 122.914 122.820 0.023 0.000 1.898 48 A HA -0.106 4.214 4.320 -0.000 0.000 0.216 48 A C 2.378 179.976 177.584 0.024 0.000 1.181 48 A CA 0.785 52.831 52.037 0.015 0.000 0.620 48 A CB -0.602 18.396 19.000 -0.004 0.000 0.819 48 A HN 0.225 nan 8.150 nan 0.000 0.442 49 I N -0.196 120.395 120.570 0.034 0.000 2.202 49 I HA -0.251 3.919 4.170 -0.000 0.000 0.242 49 I C 2.397 178.540 176.117 0.044 0.000 1.091 49 I CA 1.132 62.459 61.300 0.046 0.000 1.368 49 I CB -0.262 37.793 38.000 0.091 0.000 1.058 49 I HN 0.319 nan 8.210 nan 0.000 0.410 50 L N 0.099 121.354 121.223 0.053 0.000 1.994 50 L HA -0.160 4.180 4.340 -0.000 0.000 0.208 50 L C 2.711 179.595 176.870 0.023 0.000 1.071 50 L CA 1.712 56.575 54.840 0.038 0.000 0.745 50 L CB -1.501 40.575 42.059 0.029 0.000 0.892 50 L HN 0.320 nan 8.230 nan 0.000 0.431 51 G N -0.166 108.651 108.800 0.029 0.000 2.469 51 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.220 51 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.220 51 G C 1.774 176.676 174.900 0.004 0.000 1.136 51 G CA 1.011 46.129 45.100 0.029 0.000 0.759 51 G HN 0.491 nan 8.290 nan 0.000 0.562 52 A N 0.982 123.789 122.820 -0.021 0.000 1.908 52 A HA 0.287 4.607 4.320 -0.000 0.000 0.218 52 A C 2.580 180.078 177.584 -0.143 0.000 1.181 52 A CA 2.188 54.172 52.037 -0.087 0.000 0.627 52 A CB -0.586 18.342 19.000 -0.120 0.000 0.818 52 A HN 0.950 nan 8.150 nan 0.000 0.445 53 A N -1.718 121.042 122.820 -0.100 0.000 2.302 53 A HA 0.522 4.842 4.320 -0.000 0.000 0.219 53 A C 1.306 178.920 177.584 0.048 0.000 1.243 53 A CA 1.019 53.039 52.037 -0.028 0.000 0.856 53 A CB -1.119 17.928 19.000 0.078 0.000 0.893 53 A HN 2.038 nan 8.150 nan 0.000 0.491 54 A N -1.846 120.986 122.820 0.020 0.000 2.783 54 A HA -0.179 4.141 4.320 -0.000 0.000 0.292 54 A C 0.839 178.440 177.584 0.029 0.000 1.495 54 A CA 1.185 53.239 52.037 0.028 0.000 0.787 54 A CB -2.056 16.967 19.000 0.038 0.000 1.017 54 A HN 0.771 nan 8.150 nan 0.000 0.516 55 L N -1.624 119.613 121.223 0.023 0.000 2.591 55 L HA 0.458 4.798 4.340 -0.000 0.000 0.228 55 L C 1.799 178.663 176.870 -0.010 0.000 1.133 55 L CA 2.110 56.956 54.840 0.010 0.000 0.880 55 L CB -0.288 41.778 42.059 0.012 0.000 1.033 55 L HN 1.638 nan 8.230 nan 0.000 0.450 56 G N -0.406 108.394 108.800 0.001 0.000 2.955 56 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.230 56 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.230 56 G C -0.796 174.108 174.900 0.007 0.000 1.587 56 G CA 0.067 45.165 45.100 -0.003 0.000 1.216 56 G HN 0.460 nan 8.290 nan 0.000 0.527 57 D N -1.499 118.897 120.400 -0.007 0.000 2.871 57 D HA 0.220 4.860 4.640 -0.000 0.000 0.330 57 D C 1.018 177.318 176.300 -0.000 0.000 1.364 57 D CA -0.041 53.971 54.000 0.021 0.000 0.759 57 D CB -0.152 40.680 40.800 0.053 0.000 1.325 57 D HN 0.772 nan 8.370 nan 0.000 0.452 58 I N 0.403 121.012 120.570 0.065 0.000 2.335 58 I HA -0.100 4.070 4.170 -0.000 0.000 0.251 58 I C 2.281 178.476 176.117 0.130 0.000 1.129 58 I CA 2.018 63.390 61.300 0.119 0.000 1.402 58 I CB -0.361 37.699 38.000 0.101 0.000 1.069 58 I HN 0.631 nan 8.210 nan 0.000 0.424 59 G N 0.066 108.943 108.800 0.128 0.000 2.572 59 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.216 59 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.216 59 G C 1.682 176.617 174.900 0.057 0.000 1.133 59 G CA 0.199 45.383 45.100 0.140 0.000 0.791 59 G HN 0.316 nan 8.290 nan 0.000 0.538 60 K N -0.028 120.362 120.400 -0.015 0.000 2.276 60 K HA 0.267 4.587 4.320 -0.000 0.000 0.198 60 K C 1.879 178.374 176.600 -0.174 0.000 1.052 60 K CA -0.055 56.196 56.287 -0.060 0.000 0.984 60 K CB -0.048 32.424 32.500 -0.047 0.000 0.836 60 K HN 0.242 nan 8.250 nan 0.000 0.490 61 L N 0.525 121.524 121.223 -0.374 0.000 2.558 61 L HA 0.127 4.467 4.340 -0.000 0.000 0.225 61 L C 0.026 176.321 176.870 -0.958 0.000 1.128 61 L CA 0.498 54.890 54.840 -0.747 0.000 0.868 61 L CB 0.161 41.513 42.059 -1.179 0.000 1.006 61 L HN 0.088 nan 8.230 nan 0.000 0.454 62 F N 0.143 120.099 119.950 0.010 0.000 2.566 62 F HA 0.311 4.838 4.527 -0.000 0.000 0.352 62 F C -2.213 173.599 175.800 0.020 0.000 1.534 62 F CA -1.847 56.154 58.000 0.003 0.000 1.097 62 F CB 0.383 39.367 39.000 -0.027 0.000 1.488 62 F HN -0.152 nan 8.300 nan 0.000 0.562 63 P HA -0.067 nan 4.420 nan 0.000 0.267 63 P C 0.597 177.964 177.300 0.112 0.000 1.201 63 P CA 0.261 63.428 63.100 0.112 0.000 0.775 63 P CB 1.338 33.078 31.700 0.067 0.000 0.854 64 D N 0.394 120.855 120.400 0.101 0.000 2.149 64 D HA -0.178 4.462 4.640 -0.000 0.000 0.194 64 D C 1.843 178.153 176.300 0.016 0.000 1.001 64 D CA 2.384 56.426 54.000 0.069 0.000 0.849 64 D CB -0.362 40.471 40.800 0.055 0.000 0.939 64 D HN 0.561 nan 8.370 nan 0.000 0.449 65 T N 0.254 114.819 114.554 0.019 0.000 2.545 65 T HA -0.195 4.155 4.350 -0.000 0.000 0.261 65 T C 1.582 176.290 174.700 0.014 0.000 1.097 65 T CA 1.928 64.029 62.100 0.001 0.000 1.189 65 T CB -0.463 68.417 68.868 0.020 0.000 0.863 65 T HN -0.117 nan 8.240 nan 0.000 0.405 66 D N 0.695 121.126 120.400 0.050 0.000 2.218 66 D HA -0.131 4.509 4.640 -0.000 0.000 0.194 66 D C 1.928 178.272 176.300 0.073 0.000 1.007 66 D CA 1.431 55.476 54.000 0.074 0.000 0.879 66 D CB -0.385 40.474 40.800 0.098 0.000 0.918 66 D HN 0.357 nan 8.370 nan 0.000 0.449 67 M N 0.182 119.820 119.600 0.062 0.000 2.506 67 M HA -0.027 4.453 4.480 -0.000 0.000 0.260 67 M C 1.527 177.795 176.300 -0.054 0.000 1.104 67 M CA 0.513 55.827 55.300 0.024 0.000 1.112 67 M CB -0.119 32.503 32.600 0.036 0.000 1.401 67 M HN -0.202 nan 8.290 nan 0.000 0.473 68 Q N 0.288 120.013 119.800 -0.126 0.000 1.850 68 Q HA -0.261 4.078 4.340 -0.000 0.000 0.285 68 Q C 1.201 176.948 176.000 -0.422 0.000 1.057 68 Q CA 2.707 58.285 55.803 -0.375 0.000 0.892 68 Q CB -0.889 27.515 28.738 -0.557 0.000 1.003 68 Q HN 0.627 nan 8.270 nan 0.000 0.422 69 Y N -0.395 119.921 120.300 0.027 0.000 2.466 69 Y HA 0.225 4.775 4.550 -0.000 0.000 0.272 69 Y C 0.063 175.970 175.900 0.012 0.000 1.169 69 Y CA -0.089 58.021 58.100 0.018 0.000 1.285 69 Y CB 0.290 38.760 38.460 0.016 0.000 1.078 69 Y HN -0.122 nan 8.280 nan 0.000 0.523 70 K N 1.652 122.109 120.400 0.095 0.000 2.322 70 K HA 0.014 4.334 4.320 -0.000 0.000 0.283 70 K C -0.217 176.391 176.600 0.013 0.000 1.042 70 K CA -0.432 55.889 56.287 0.057 0.000 0.958 70 K CB 0.395 32.921 32.500 0.042 0.000 0.984 70 K HN 0.056 nan 8.250 nan 0.000 0.473 71 N N 1.844 120.549 118.700 0.009 0.000 2.417 71 N HA -0.090 4.650 4.740 -0.000 0.000 0.272 71 N C -0.063 175.410 175.510 -0.062 0.000 1.304 71 N CA 0.145 53.186 53.050 -0.015 0.000 0.906 71 N CB 0.311 38.794 38.487 -0.008 0.000 1.135 71 N HN 0.557 nan 8.380 nan 0.000 0.483 72 A N 3.355 126.136 122.820 -0.067 0.000 2.358 72 A HA -0.009 4.311 4.320 -0.000 0.000 0.232 72 A C 0.261 177.784 177.584 -0.101 0.000 1.498 72 A CA -0.224 51.749 52.037 -0.106 0.000 1.400 72 A CB -0.846 18.102 19.000 -0.088 0.000 0.852 72 A HN 0.751 nan 8.150 nan 0.000 0.605 73 D N -0.292 120.050 120.400 -0.096 0.000 2.277 73 D HA 0.294 4.934 4.640 -0.000 0.000 0.249 73 D C 1.436 177.679 176.300 -0.095 0.000 1.134 73 D CA 0.590 54.545 54.000 -0.075 0.000 0.863 73 D CB 1.087 41.854 40.800 -0.055 0.000 1.143 73 D HN 0.243 nan 8.370 nan 0.000 0.458 74 S N 3.262 118.929 115.700 -0.054 0.000 2.561 74 S HA -0.070 4.400 4.470 -0.000 0.000 0.225 74 S C 1.746 176.329 174.600 -0.029 0.000 0.977 74 S CA 0.100 58.286 58.200 -0.023 0.000 0.926 74 S CB 0.043 63.331 63.200 0.148 0.000 0.769 74 S HN 0.499 nan 8.310 nan 0.000 0.533 75 R N 1.053 121.530 120.500 -0.039 0.000 2.100 75 R HA 0.168 4.508 4.340 -0.000 0.000 0.220 75 R C 2.408 178.701 176.300 -0.013 0.000 1.091 75 R CA 1.114 57.200 56.100 -0.024 0.000 0.986 75 R CB -0.858 29.427 30.300 -0.025 0.000 0.888 75 R HN 0.492 nan 8.270 nan 0.000 0.444 76 G N 0.649 109.430 108.800 -0.032 0.000 2.408 76 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.217 76 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.217 76 G C 1.350 176.236 174.900 -0.023 0.000 1.150 76 G CA 0.492 45.580 45.100 -0.020 0.000 0.776 76 G HN 0.199 nan 8.290 nan 0.000 0.542 77 L N -0.009 121.143 121.223 -0.118 0.000 2.012 77 L HA -0.042 4.298 4.340 -0.000 0.000 0.210 77 L C 2.746 179.665 176.870 0.082 0.000 1.073 77 L CA 0.814 55.543 54.840 -0.185 0.000 0.748 77 L CB -0.526 41.251 42.059 -0.470 0.000 0.891 77 L HN 0.203 nan 8.230 nan 0.000 0.431 78 L N -0.198 121.063 121.223 0.062 0.000 2.012 78 L HA -0.257 4.083 4.340 -0.000 0.000 0.210 78 L C 2.967 179.932 176.870 0.159 0.000 1.073 78 L CA 1.414 56.320 54.840 0.110 0.000 0.748 78 L CB -0.180 41.913 42.059 0.057 0.000 0.891 78 L HN 0.221 nan 8.230 nan 0.000 0.431 79 R N -0.171 120.408 120.500 0.131 0.000 2.113 79 R HA -0.283 4.057 4.340 -0.000 0.000 0.231 79 R C 2.157 178.588 176.300 0.218 0.000 1.129 79 R CA 1.978 58.188 56.100 0.184 0.000 0.915 79 R CB -0.624 29.750 30.300 0.123 0.000 0.837 79 R HN 0.362 nan 8.270 nan 0.000 0.430 80 E N 0.977 121.281 120.200 0.174 0.000 2.095 80 E HA -0.289 4.061 4.350 -0.000 0.000 0.212 80 E C 1.797 178.519 176.600 0.203 0.000 1.044 80 E CA 2.284 58.799 56.400 0.191 0.000 0.857 80 E CB -0.501 29.360 29.700 0.269 0.000 0.764 80 E HN 0.366 nan 8.360 nan 0.000 0.462 81 A N -0.296 122.685 122.820 0.270 0.000 1.927 81 A HA -0.202 4.118 4.320 -0.000 0.000 0.220 81 A C 2.305 180.005 177.584 0.194 0.000 1.185 81 A CA 1.865 54.026 52.037 0.206 0.000 0.639 81 A CB -1.129 18.006 19.000 0.226 0.000 0.820 81 A HN 0.526 nan 8.150 nan 0.000 0.451 82 F N 0.257 120.254 119.950 0.079 0.000 2.407 82 F HA -0.028 4.498 4.527 -0.000 0.000 0.299 82 F C 2.209 178.047 175.800 0.063 0.000 1.097 82 F CA 1.274 59.312 58.000 0.065 0.000 1.422 82 F CB -0.251 38.782 39.000 0.055 0.000 1.067 82 F HN 0.175 nan 8.300 nan 0.000 0.539 83 R N 0.569 120.999 120.500 -0.116 0.000 2.062 83 R HA -0.139 4.201 4.340 -0.000 0.000 0.231 83 R C 2.100 178.292 176.300 -0.179 0.000 1.136 83 R CA 1.821 57.796 56.100 -0.207 0.000 0.948 83 R CB -0.656 29.618 30.300 -0.044 0.000 0.845 83 R HN 0.386 nan 8.270 nan 0.000 0.430 84 Q N -0.007 119.753 119.800 -0.066 0.000 2.308 84 Q HA -0.112 4.228 4.340 -0.000 0.000 0.209 84 Q C 1.919 177.896 176.000 -0.038 0.000 0.985 84 Q CA 1.331 57.109 55.803 -0.042 0.000 0.881 84 Q CB 0.084 28.813 28.738 -0.015 0.000 0.917 84 Q HN 0.208 nan 8.270 nan 0.000 0.443 85 V N 0.389 120.268 119.914 -0.058 0.000 3.129 85 V HA -0.152 3.968 4.120 -0.000 0.000 0.259 85 V C 1.804 177.889 176.094 -0.016 0.000 1.116 85 V CA 1.185 63.503 62.300 0.030 0.000 1.127 85 V CB -0.076 31.836 31.823 0.149 0.000 0.742 85 V HN 0.326 nan 8.190 nan 0.000 0.474 86 Q N -0.429 119.227 119.800 -0.239 0.000 2.204 86 Q HA -0.049 4.291 4.340 -0.000 0.000 0.198 86 Q C 1.933 177.860 176.000 -0.121 0.000 0.946 86 Q CA 0.663 56.343 55.803 -0.205 0.000 0.859 86 Q CB -0.007 28.522 28.738 -0.349 0.000 0.946 86 Q HN 0.622 nan 8.270 nan 0.000 0.474 87 E N 0.904 121.035 120.200 -0.115 0.000 2.492 87 E HA -0.176 4.174 4.350 -0.000 0.000 0.204 87 E C 0.817 177.373 176.600 -0.073 0.000 1.073 87 E CA 0.771 57.123 56.400 -0.080 0.000 0.887 87 E CB 0.052 29.715 29.700 -0.061 0.000 0.813 87 E HN 0.213 nan 8.360 nan 0.000 0.562 88 K N -0.606 119.748 120.400 -0.077 0.000 2.413 88 K HA 0.122 4.442 4.320 -0.000 0.000 0.204 88 K C 0.436 176.831 176.600 -0.342 0.000 1.041 88 K CA 0.336 56.544 56.287 -0.131 0.000 1.082 88 K CB 1.438 33.937 32.500 -0.001 0.000 0.871 88 K HN 0.130 nan 8.250 nan 0.000 0.535 89 G N 2.092 110.749 108.800 -0.238 0.000 2.324 89 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.292 89 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.292 89 G C -0.940 173.754 174.900 -0.343 0.000 1.079 89 G CA -0.012 44.935 45.100 -0.254 0.000 1.026 89 G HN 0.183 nan 8.290 nan 0.000 0.506 90 Y N -0.788 119.517 120.300 0.009 0.000 2.406 90 Y HA 0.638 5.187 4.550 -0.000 0.000 0.340 90 Y C 0.265 176.229 175.900 0.107 0.000 0.975 90 Y CA -1.586 56.545 58.100 0.052 0.000 1.056 90 Y CB 2.086 40.581 38.460 0.059 0.000 1.210 90 Y HN 0.330 nan 8.280 nan 0.000 0.448 91 K N 3.092 123.694 120.400 0.336 0.000 2.208 91 K HA 0.590 4.910 4.320 -0.000 0.000 0.247 91 K C -1.001 175.746 176.600 0.246 0.000 0.953 91 K CA -0.743 55.723 56.287 0.299 0.000 0.837 91 K CB 1.048 33.663 32.500 0.192 0.000 1.131 91 K HN 0.529 nan 8.250 nan 0.000 0.431 92 I N 4.237 124.919 120.570 0.187 0.000 2.421 92 I HA 0.027 4.197 4.170 -0.000 0.000 0.291 92 I C 1.350 177.488 176.117 0.035 0.000 1.089 92 I CA 0.451 61.780 61.300 0.048 0.000 1.354 92 I CB 0.074 38.007 38.000 -0.113 0.000 1.413 92 I HN 1.000 nan 8.210 nan 0.000 0.513 93 G N 6.875 115.694 108.800 0.033 0.000 2.556 93 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.215 93 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.215 93 G C 0.389 175.293 174.900 0.006 0.000 1.258 93 G CA 0.651 45.767 45.100 0.027 0.000 0.811 93 G HN 0.711 nan 8.290 nan 0.000 0.557 94 N N -3.181 115.516 118.700 -0.004 0.000 2.859 94 N HA 0.463 5.203 4.740 -0.000 0.000 0.250 94 N C -1.847 173.652 175.510 -0.017 0.000 1.341 94 N CA -0.738 52.304 53.050 -0.013 0.000 0.881 94 N CB 1.944 40.428 38.487 -0.005 0.000 1.516 94 N HN 0.175 nan 8.380 nan 0.000 0.503 95 V N 0.411 120.311 119.914 -0.023 0.000 2.823 95 V HA 0.633 4.753 4.120 -0.000 0.000 0.312 95 V C -1.366 174.721 176.094 -0.012 0.000 1.072 95 V CA -0.384 61.903 62.300 -0.021 0.000 0.937 95 V CB 1.982 33.781 31.823 -0.040 0.000 1.013 95 V HN 0.910 nan 8.190 nan 0.000 0.430 96 D N 3.218 123.617 120.400 -0.003 0.000 2.616 96 D HA 0.502 5.142 4.640 -0.000 0.000 0.238 96 D C -1.198 175.108 176.300 0.010 0.000 1.354 96 D CA -0.108 53.895 54.000 0.005 0.000 0.970 96 D CB 1.266 42.073 40.800 0.012 0.000 1.369 96 D HN 0.366 nan 8.370 nan 0.000 0.585 97 I N 2.151 122.725 120.570 0.006 0.000 2.474 97 I HA 0.420 4.590 4.170 -0.000 0.000 0.294 97 I C -0.057 176.070 176.117 0.017 0.000 1.005 97 I CA -0.600 60.705 61.300 0.008 0.000 1.113 97 I CB 2.319 40.318 38.000 -0.003 0.000 1.289 97 I HN 0.186 nan 8.210 nan 0.000 0.436 98 T N 6.256 120.827 114.554 0.028 0.000 2.792 98 T HA 0.614 4.964 4.350 -0.000 0.000 0.280 98 T C -0.248 174.472 174.700 0.034 0.000 0.990 98 T CA -0.404 61.717 62.100 0.034 0.000 0.960 98 T CB 1.259 70.158 68.868 0.051 0.000 0.939 98 T HN 0.255 nan 8.240 nan 0.000 0.439 99 I N 3.600 124.187 120.570 0.028 0.000 2.354 99 I HA 0.442 4.612 4.170 -0.000 0.000 0.292 99 I C -0.301 175.835 176.117 0.033 0.000 0.989 99 I CA -0.943 60.374 61.300 0.028 0.000 1.188 99 I CB 1.441 39.456 38.000 0.026 0.000 1.342 99 I HN 0.501 nan 8.210 nan 0.000 0.457 100 I N 6.317 126.908 120.570 0.035 0.000 2.330 100 I HA 0.651 4.821 4.170 -0.000 0.000 0.286 100 I C -0.036 176.095 176.117 0.024 0.000 1.025 100 I CA -0.261 61.052 61.300 0.022 0.000 1.197 100 I CB 1.102 39.115 38.000 0.022 0.000 1.358 100 I HN 0.619 nan 8.210 nan 0.000 0.467 101 A N 4.741 127.582 122.820 0.034 0.000 2.488 101 A HA 0.509 4.829 4.320 -0.000 0.000 0.295 101 A C -0.197 177.421 177.584 0.056 0.000 1.045 101 A CA -0.502 51.577 52.037 0.071 0.000 0.703 101 A CB 2.038 21.105 19.000 0.111 0.000 1.271 101 A HN 0.558 nan 8.150 nan 0.000 0.400 102 Q N 1.994 121.832 119.800 0.064 0.000 1.615 102 Q HA 0.183 4.523 4.340 -0.000 0.000 0.457 102 Q C 2.137 178.162 176.000 0.042 0.000 0.949 102 Q CA 2.690 58.518 55.803 0.042 0.000 0.901 102 Q CB -0.489 28.275 28.738 0.044 0.000 0.929 102 Q HN 1.146 nan 8.270 nan 0.000 0.395 103 A N 0.575 123.422 122.820 0.044 0.000 1.877 103 A HA -0.003 4.317 4.320 -0.000 0.000 0.216 103 A C -1.175 176.414 177.584 0.009 0.000 1.186 103 A CA 0.658 52.705 52.037 0.017 0.000 0.620 103 A CB -2.165 16.834 19.000 -0.001 0.000 0.822 103 A HN 0.466 nan 8.150 nan 0.000 0.443 104 P HA 0.075 nan 4.420 nan 0.000 0.255 104 P C -0.345 176.975 177.300 0.034 0.000 1.161 104 P CA 0.527 63.632 63.100 0.009 0.000 0.768 104 P CB 0.162 31.890 31.700 0.047 0.000 0.746 105 K N 4.746 125.167 120.400 0.035 0.000 2.263 105 K HA 0.212 4.532 4.320 -0.000 0.000 0.282 105 K C 0.945 177.589 176.600 0.074 0.000 1.089 105 K CA 0.009 56.318 56.287 0.037 0.000 0.907 105 K CB 0.143 32.651 32.500 0.013 0.000 1.148 105 K HN 0.248 nan 8.250 nan 0.000 0.470 106 M N 2.637 122.272 119.600 0.060 0.000 2.501 106 M HA 0.087 4.567 4.480 -0.000 0.000 0.261 106 M C 1.208 177.505 176.300 -0.004 0.000 1.129 106 M CA 0.559 55.908 55.300 0.083 0.000 1.126 106 M CB -0.534 32.105 32.600 0.066 0.000 1.359 106 M HN 0.383 nan 8.290 nan 0.000 0.471 107 R N 1.310 121.783 120.500 -0.046 0.000 2.119 107 R HA -0.133 4.207 4.340 -0.000 0.000 0.246 107 R C -0.533 175.680 176.300 -0.144 0.000 1.146 107 R CA 1.795 57.851 56.100 -0.073 0.000 0.962 107 R CB -2.485 27.778 30.300 -0.061 0.000 0.863 107 R HN 0.283 nan 8.270 nan 0.000 0.442 108 P HA -0.140 nan 4.420 nan 0.000 0.215 108 P C 0.570 177.627 177.300 -0.405 0.000 1.157 108 P CA 1.430 64.275 63.100 -0.426 0.000 0.868 108 P CB -0.042 31.248 31.700 -0.684 0.000 0.788 109 H N -1.706 117.355 119.070 -0.014 0.000 2.551 109 H HA 0.173 4.729 4.556 -0.000 0.000 0.266 109 H C 2.079 177.398 175.328 -0.015 0.000 0.964 109 H CA 0.365 56.404 56.048 -0.015 0.000 1.180 109 H CB -0.561 29.190 29.762 -0.018 0.000 1.408 109 H HN 0.197 nan 8.280 nan 0.000 0.563 110 I N 1.146 121.744 120.570 0.047 0.000 2.194 110 I HA -0.279 3.891 4.170 -0.000 0.000 0.246 110 I C 1.903 178.031 176.117 0.018 0.000 1.093 110 I CA 1.388 62.706 61.300 0.030 0.000 1.355 110 I CB -0.080 37.924 38.000 0.007 0.000 1.046 110 I HN 0.069 nan 8.210 nan 0.000 0.413 111 D N 0.771 121.175 120.400 0.007 0.000 2.178 111 D HA -0.088 4.552 4.640 -0.000 0.000 0.202 111 D C 2.157 178.464 176.300 0.011 0.000 0.974 111 D CA 1.303 55.305 54.000 0.003 0.000 0.841 111 D CB 0.017 40.814 40.800 -0.005 0.000 0.953 111 D HN 0.346 nan 8.370 nan 0.000 0.478 112 A N -0.136 122.701 122.820 0.027 0.000 2.066 112 A HA -0.033 4.287 4.320 -0.000 0.000 0.218 112 A C 2.152 179.745 177.584 0.016 0.000 1.157 112 A CA 0.614 52.667 52.037 0.027 0.000 0.670 112 A CB -0.300 18.729 19.000 0.049 0.000 0.804 112 A HN 0.137 nan 8.150 nan 0.000 0.453 113 M N -1.235 118.378 119.600 0.020 0.000 2.123 113 M HA -0.067 4.413 4.480 -0.000 0.000 0.263 113 M C 2.365 178.661 176.300 -0.007 0.000 1.069 113 M CA 1.259 56.562 55.300 0.005 0.000 1.133 113 M CB -0.121 32.486 32.600 0.011 0.000 1.356 113 M HN 0.337 nan 8.290 nan 0.000 0.415 114 R N -0.256 120.241 120.500 -0.004 0.000 2.096 114 R HA -0.106 4.234 4.340 -0.000 0.000 0.235 114 R C 2.225 178.516 176.300 -0.016 0.000 1.127 114 R CA 1.396 57.489 56.100 -0.012 0.000 0.968 114 R CB -0.513 29.782 30.300 -0.009 0.000 0.861 114 R HN 0.393 nan 8.270 nan 0.000 0.440 115 A N 1.881 124.695 122.820 -0.010 0.000 1.849 115 A HA -0.252 4.068 4.320 -0.000 0.000 0.217 115 A C 1.927 179.501 177.584 -0.016 0.000 1.202 115 A CA 1.741 53.772 52.037 -0.010 0.000 0.629 115 A CB -0.422 18.575 19.000 -0.004 0.000 0.834 115 A HN 0.241 nan 8.150 nan 0.000 0.447 116 K N -0.716 119.675 120.400 -0.016 0.000 1.987 116 K HA -0.182 4.138 4.320 -0.000 0.000 0.216 116 K C 1.850 178.432 176.600 -0.030 0.000 1.051 116 K CA 1.746 58.021 56.287 -0.020 0.000 0.942 116 K CB -0.645 31.843 32.500 -0.020 0.000 0.722 116 K HN 0.413 nan 8.250 nan 0.000 0.444 117 I N 1.711 122.260 120.570 -0.036 0.000 2.143 117 I HA -0.374 3.796 4.170 -0.000 0.000 0.245 117 I C 2.571 178.644 176.117 -0.074 0.000 1.068 117 I CA 1.852 63.120 61.300 -0.053 0.000 1.326 117 I CB -0.525 37.444 38.000 -0.052 0.000 1.028 117 I HN 0.252 nan 8.210 nan 0.000 0.412 118 A N -0.277 122.506 122.820 -0.062 0.000 1.908 118 A HA -0.269 4.051 4.320 -0.000 0.000 0.218 118 A C 2.220 179.765 177.584 -0.065 0.000 1.181 118 A CA 2.048 54.042 52.037 -0.071 0.000 0.627 118 A CB -0.722 18.251 19.000 -0.046 0.000 0.818 118 A HN 0.518 nan 8.150 nan 0.000 0.445 119 E N 0.031 120.210 120.200 -0.036 0.000 2.012 119 E HA -0.219 4.131 4.350 -0.000 0.000 0.197 119 E C 1.707 178.297 176.600 -0.016 0.000 1.007 119 E CA 1.336 57.727 56.400 -0.015 0.000 0.816 119 E CB -0.322 29.376 29.700 -0.003 0.000 0.762 119 E HN 0.556 nan 8.360 nan 0.000 0.451 120 D N 0.692 121.079 120.400 -0.021 0.000 2.133 120 D HA -0.195 4.445 4.640 -0.000 0.000 0.192 120 D C 1.859 178.116 176.300 -0.072 0.000 1.001 120 D CA 1.167 55.165 54.000 -0.003 0.000 0.844 120 D CB -0.227 40.567 40.800 -0.009 0.000 0.944 120 D HN 0.194 nan 8.370 nan 0.000 0.447 121 L N 0.043 121.115 121.223 -0.252 0.000 2.627 121 L HA 0.031 4.371 4.340 -0.000 0.000 0.233 121 L C 0.191 176.708 176.870 -0.589 0.000 1.144 121 L CA 0.039 54.455 54.840 -0.706 0.000 0.892 121 L CB -0.345 41.391 42.059 -0.538 0.000 1.039 121 L HN -0.005 nan 8.230 nan 0.000 0.442 122 Q N 0.199 119.896 119.800 -0.172 0.000 2.406 122 Q HA -0.242 4.098 4.340 -0.000 0.000 0.339 122 Q C -0.100 175.870 176.000 -0.050 0.000 1.337 122 Q CA 0.644 56.440 55.803 -0.011 0.000 0.985 122 Q CB -1.363 27.484 28.738 0.182 0.000 1.216 122 Q HN 0.750 nan 8.270 nan 0.000 0.415 123 C N -2.773 116.472 119.300 -0.093 0.000 3.235 123 C HA 0.747 5.207 4.460 -0.000 0.000 0.351 123 C C -0.574 174.392 174.990 -0.041 0.000 1.520 123 C CA -1.113 57.865 59.018 -0.066 0.000 1.474 123 C CB 2.267 29.942 27.740 -0.108 0.000 2.019 123 C HN 0.322 nan 8.230 nan 0.000 0.446 124 D N 0.622 121.006 120.400 -0.028 0.000 2.308 124 D HA 0.396 5.036 4.640 -0.000 0.000 0.242 124 D C 1.324 177.611 176.300 -0.022 0.000 1.059 124 D CA -0.162 53.826 54.000 -0.019 0.000 0.830 124 D CB 1.785 42.581 40.800 -0.007 0.000 1.161 124 D HN 0.647 nan 8.370 nan 0.000 0.494 125 I N 1.231 121.789 120.570 -0.021 0.000 2.600 125 I HA -0.428 3.742 4.170 -0.000 0.000 0.230 125 I C 2.179 178.286 176.117 -0.016 0.000 0.913 125 I CA 1.586 62.874 61.300 -0.019 0.000 1.228 125 I CB -0.320 37.672 38.000 -0.013 0.000 0.943 125 I HN 0.441 nan 8.210 nan 0.000 0.391 126 E N 1.148 121.341 120.200 -0.012 0.000 2.394 126 E HA -0.238 4.112 4.350 -0.000 0.000 0.202 126 E C 1.497 178.091 176.600 -0.010 0.000 1.029 126 E CA 1.455 57.849 56.400 -0.009 0.000 0.855 126 E CB -0.218 29.479 29.700 -0.005 0.000 0.770 126 E HN 0.766 nan 8.360 nan 0.000 0.527 127 Q N -1.278 118.513 119.800 -0.015 0.000 2.155 127 Q HA 0.270 4.610 4.340 -0.000 0.000 0.220 127 Q C -0.476 175.510 176.000 -0.023 0.000 0.819 127 Q CA -0.198 55.595 55.803 -0.016 0.000 1.032 127 Q CB 0.954 29.683 28.738 -0.016 0.000 1.151 127 Q HN -0.034 nan 8.270 nan 0.000 0.487 128 V N 2.382 122.282 119.914 -0.024 0.000 2.340 128 V HA 0.240 4.360 4.120 -0.000 0.000 0.277 128 V C -0.842 175.241 176.094 -0.018 0.000 1.017 128 V CA -0.647 61.636 62.300 -0.027 0.000 0.820 128 V CB 1.309 33.110 31.823 -0.038 0.000 1.028 128 V HN 0.389 nan 8.190 nan 0.000 0.436 129 N N 4.001 122.694 118.700 -0.012 0.000 2.438 129 N HA 0.585 5.325 4.740 -0.000 0.000 0.282 129 N C -1.289 174.218 175.510 -0.005 0.000 1.037 129 N CA -0.240 52.806 53.050 -0.007 0.000 0.942 129 N CB 2.060 40.546 38.487 -0.003 0.000 1.136 129 N HN 0.357 nan 8.380 nan 0.000 0.481 130 V N 3.406 123.318 119.914 -0.003 0.000 2.656 130 V HA 0.491 4.611 4.120 -0.000 0.000 0.307 130 V C -0.527 175.569 176.094 0.004 0.000 1.051 130 V CA -0.690 61.610 62.300 -0.000 0.000 0.893 130 V CB 1.844 33.666 31.823 -0.002 0.000 0.999 130 V HN 0.753 nan 8.190 nan 0.000 0.426 131 K N 2.954 123.358 120.400 0.008 0.000 2.556 131 K HA 0.944 5.264 4.320 -0.000 0.000 0.274 131 K C -1.218 175.391 176.600 0.015 0.000 0.966 131 K CA -0.842 55.451 56.287 0.010 0.000 0.865 131 K CB 2.726 35.232 32.500 0.009 0.000 1.444 131 K HN 0.747 nan 8.250 nan 0.000 0.433 132 A N 0.808 123.636 122.820 0.014 0.000 2.374 132 A HA 0.824 5.144 4.320 -0.000 0.000 0.317 132 A C -0.699 176.893 177.584 0.014 0.000 1.094 132 A CA -0.525 51.523 52.037 0.018 0.000 0.765 132 A CB 1.640 20.653 19.000 0.022 0.000 1.268 132 A HN 0.883 nan 8.150 nan 0.000 0.438 133 T N -1.504 113.059 114.554 0.015 0.000 2.864 133 T HA 0.830 5.180 4.350 -0.000 0.000 0.299 133 T C -0.288 174.415 174.700 0.006 0.000 1.166 133 T CA -0.102 62.003 62.100 0.009 0.000 1.007 133 T CB 1.416 70.289 68.868 0.009 0.000 1.219 133 T HN 1.363 nan 8.240 nan 0.000 0.506 134 T N -1.838 112.715 114.554 -0.001 0.000 2.924 134 T HA 0.588 4.938 4.350 -0.000 0.000 0.291 134 T C 0.819 175.507 174.700 -0.020 0.000 1.045 134 T CA -0.388 61.707 62.100 -0.008 0.000 1.015 134 T CB 1.361 70.227 68.868 -0.003 0.000 1.103 134 T HN 0.938 nan 8.240 nan 0.000 0.496 135 T N -2.098 112.433 114.554 -0.039 0.000 3.312 135 T HA 0.271 4.621 4.350 -0.000 0.000 0.251 135 T C 0.455 175.132 174.700 -0.039 0.000 1.012 135 T CA -0.129 61.940 62.100 -0.051 0.000 0.925 135 T CB -0.902 67.908 68.868 -0.097 0.000 1.049 135 T HN 0.971 nan 8.240 nan 0.000 0.583 136 E N 1.595 121.781 120.200 -0.024 0.000 2.228 136 E HA -0.290 4.060 4.350 -0.000 0.000 0.213 136 E C 0.427 177.017 176.600 -0.016 0.000 1.282 136 E CA 0.845 57.236 56.400 -0.016 0.000 0.707 136 E CB -1.913 27.779 29.700 -0.015 0.000 1.150 136 E HN 0.726 nan 8.360 nan 0.000 0.362 137 K N -2.038 118.353 120.400 -0.016 0.000 3.529 137 K HA -0.245 4.075 4.320 -0.000 0.000 0.313 137 K C 0.118 176.708 176.600 -0.017 0.000 1.316 137 K CA 1.399 57.679 56.287 -0.010 0.000 0.988 137 K CB -1.105 31.394 32.500 -0.002 0.000 1.252 137 K HN 0.419 nan 8.250 nan 0.000 0.438 138 L N 0.288 121.493 121.223 -0.031 0.000 2.416 138 L HA 0.543 4.883 4.340 -0.000 0.000 0.262 138 L C 1.302 178.128 176.870 -0.073 0.000 1.093 138 L CA 0.284 55.102 54.840 -0.037 0.000 0.801 138 L CB 1.101 43.139 42.059 -0.034 0.000 1.191 138 L HN 0.325 nan 8.230 nan 0.000 0.459 139 G N 0.678 109.440 108.800 -0.062 0.000 2.796 139 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.226 139 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.226 139 G C 0.028 174.860 174.900 -0.113 0.000 1.381 139 G CA 0.369 45.404 45.100 -0.108 0.000 0.867 139 G HN 0.863 nan 8.290 nan 0.000 0.552 140 F N -0.929 119.029 119.950 0.014 0.000 2.407 140 F HA 0.115 4.642 4.527 -0.000 0.000 0.299 140 F C 2.613 178.416 175.800 0.005 0.000 1.097 140 F CA 1.815 59.818 58.000 0.004 0.000 1.422 140 F CB -0.841 38.149 39.000 -0.016 0.000 1.067 140 F HN 0.799 nan 8.300 nan 0.000 0.539 141 T N -2.405 111.707 114.554 -0.738 0.000 2.985 141 T HA 0.142 4.492 4.350 -0.000 0.000 0.266 141 T C 2.049 176.690 174.700 -0.098 0.000 1.076 141 T CA 0.850 62.741 62.100 -0.348 0.000 1.135 141 T CB -0.847 67.763 68.868 -0.430 0.000 0.890 141 T HN 0.372 nan 8.240 nan 0.000 0.480 142 G N 0.739 109.472 108.800 -0.111 0.000 2.539 142 G HA2 0.058 4.018 3.960 -0.000 0.000 0.215 142 G HA3 0.058 4.018 3.960 -0.000 0.000 0.215 142 G C 1.731 176.643 174.900 0.020 0.000 1.141 142 G CA -0.384 44.697 45.100 -0.031 0.000 0.806 142 G HN 0.461 nan 8.290 nan 0.000 0.533 143 R N 0.001 120.525 120.500 0.039 0.000 2.319 143 R HA 0.117 4.457 4.340 -0.000 0.000 0.204 143 R C 0.559 176.926 176.300 0.112 0.000 0.954 143 R CA 0.071 56.213 56.100 0.069 0.000 1.066 143 R CB 0.036 30.383 30.300 0.079 0.000 0.991 143 R HN 0.234 nan 8.270 nan 0.000 0.486 144 Q N -0.651 119.234 119.800 0.142 0.000 2.503 144 Q HA -0.238 4.102 4.340 -0.000 0.000 0.267 144 Q C -0.124 176.092 176.000 0.360 0.000 1.030 144 Q CA 1.054 57.008 55.803 0.252 0.000 1.041 144 Q CB -1.386 27.461 28.738 0.182 0.000 1.406 144 Q HN 0.557 nan 8.270 nan 0.000 0.524 145 E N -0.483 119.868 120.200 0.251 0.000 2.442 145 E HA 0.195 4.545 4.350 -0.000 0.000 0.195 145 E C 1.068 177.618 176.600 -0.083 0.000 1.030 145 E CA 0.730 57.237 56.400 0.179 0.000 0.869 145 E CB 0.525 30.320 29.700 0.158 0.000 0.857 145 E HN 0.505 nan 8.360 nan 0.000 0.505 146 G N 0.165 108.857 108.800 -0.179 0.000 2.428 146 G HA2 0.452 4.412 3.960 -0.000 0.000 0.304 146 G HA3 0.452 4.412 3.960 -0.000 0.000 0.304 146 G C -1.880 172.792 174.900 -0.380 0.000 1.303 146 G CA -0.798 43.840 45.100 -0.771 0.000 0.825 146 G HN 0.036 nan 8.290 nan 0.000 0.484 147 I N -0.176 120.230 120.570 -0.274 0.000 2.934 147 I HA 0.780 4.950 4.170 -0.000 0.000 0.306 147 I C -0.372 175.783 176.117 0.064 0.000 1.110 147 I CA -1.026 60.276 61.300 0.005 0.000 1.019 147 I CB 2.133 40.186 38.000 0.088 0.000 1.227 147 I HN 1.076 nan 8.210 nan 0.000 0.434 148 A N 4.367 127.218 122.820 0.052 0.000 2.569 148 A HA 0.843 5.163 4.320 -0.000 0.000 0.290 148 A C -1.775 175.794 177.584 -0.026 0.000 1.136 148 A CA -0.493 51.533 52.037 -0.018 0.000 0.710 148 A CB 1.699 20.736 19.000 0.063 0.000 1.303 148 A HN 0.823 nan 8.150 nan 0.000 0.413 149 C N 0.256 119.506 119.300 -0.083 0.000 3.199 149 C HA 0.622 5.082 4.460 -0.000 0.000 0.392 149 C C -1.524 173.482 174.990 0.028 0.000 1.050 149 C CA -0.401 58.611 59.018 -0.010 0.000 1.222 149 C CB 0.664 28.387 27.740 -0.028 0.000 1.595 149 C HN 0.907 nan 8.230 nan 0.000 0.560 150 E N 2.475 122.736 120.200 0.102 0.000 2.221 150 E HA 0.764 5.114 4.350 -0.000 0.000 0.268 150 E C -0.455 176.156 176.600 0.019 0.000 0.933 150 E CA -0.489 55.981 56.400 0.116 0.000 0.809 150 E CB 2.227 32.052 29.700 0.207 0.000 1.190 150 E HN 0.948 nan 8.360 nan 0.000 0.406 151 A N 1.459 124.241 122.820 -0.064 0.000 2.515 151 A HA 0.638 4.958 4.320 -0.000 0.000 0.298 151 A C -1.379 176.190 177.584 -0.024 0.000 1.059 151 A CA -0.568 51.449 52.037 -0.033 0.000 0.698 151 A CB 1.870 20.846 19.000 -0.040 0.000 1.289 151 A HN 0.327 nan 8.150 nan 0.000 0.404 152 V N 0.384 120.311 119.914 0.022 0.000 2.876 152 V HA 0.880 5.000 4.120 -0.000 0.000 0.312 152 V C -0.123 175.986 176.094 0.027 0.000 1.085 152 V CA 0.260 62.593 62.300 0.055 0.000 0.945 152 V CB 1.969 33.842 31.823 0.083 0.000 1.017 152 V HN 1.814 nan 8.190 nan 0.000 0.428 153 A N 4.444 127.279 122.820 0.026 0.000 2.498 153 A HA 0.931 5.251 4.320 -0.000 0.000 0.298 153 A C -1.769 175.812 177.584 -0.005 0.000 1.075 153 A CA -0.563 51.476 52.037 0.003 0.000 0.714 153 A CB 1.834 20.831 19.000 -0.006 0.000 1.299 153 A HN 0.903 nan 8.150 nan 0.000 0.407 154 L N 2.039 123.253 121.223 -0.015 0.000 2.415 154 L HA 0.547 4.887 4.340 -0.000 0.000 0.268 154 L C -1.430 175.423 176.870 -0.030 0.000 0.984 154 L CA -0.145 54.683 54.840 -0.020 0.000 0.853 154 L CB 1.084 43.140 42.059 -0.004 0.000 1.215 154 L HN 0.684 nan 8.230 nan 0.000 0.419 155 L N 5.451 126.629 121.223 -0.076 0.000 2.307 155 L HA 0.517 4.857 4.340 -0.000 0.000 0.282 155 L C -0.333 176.528 176.870 -0.015 0.000 1.051 155 L CA -0.418 54.369 54.840 -0.090 0.000 0.804 155 L CB 1.865 43.734 42.059 -0.316 0.000 1.197 155 L HN 0.589 nan 8.230 nan 0.000 0.431 156 I N 3.217 123.848 120.570 0.101 0.000 2.846 156 I HA 0.636 4.806 4.170 -0.000 0.000 0.307 156 I C -0.111 176.164 176.117 0.263 0.000 1.053 156 I CA -0.413 60.978 61.300 0.153 0.000 1.050 156 I CB 1.602 39.660 38.000 0.097 0.000 1.239 156 I HN 0.645 nan 8.210 nan 0.000 0.439 157 R N 0.000 120.630 120.500 0.217 0.000 2.786 157 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 157 R CA 0.000 56.187 56.100 0.145 0.000 0.921 157 R CB 0.000 30.396 30.300 0.160 0.000 0.687 157 R HN 0.000 nan 8.270 nan 0.000 0.535