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 2i32_1_B DATA FIRST_RESID 1 DATA SEQUENCE MAKVQVNNVV VLDNPSPFYN PFQFEITFEC IEDLSEDLEW KIIYVGSAES DATA SEQUENCE EEYDQVLDSV LVGPVPAGRH MFVFQADAPN PGLIPDADAV GVTVVLITCT DATA SEQUENCE YRGQEFIRVG YYVNNEYTET ELRENPPVKP DFSKLQRNIL ASNPRVTRFH DATA SEQUENCE INWE 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 0.000 176.188 176.300 -0.186 0.000 1.140 1 M CA 0.000 55.286 55.300 -0.022 0.000 0.988 1 M CB 0.000 32.586 32.600 -0.024 0.000 1.302 2 A N 1.580 124.308 122.820 -0.154 0.000 2.573 2 A HA 0.127 4.447 4.320 0.000 0.000 0.250 2 A C 0.739 177.770 177.584 -0.922 0.000 1.049 2 A CA 0.344 52.118 52.037 -0.438 0.000 0.767 2 A CB -0.178 18.770 19.000 -0.088 0.000 0.965 2 A HN 0.757 nan 8.150 nan 0.000 0.514 3 K N 1.457 120.705 120.400 -1.919 0.000 2.211 3 K HA 0.001 4.321 4.320 0.000 0.000 0.203 3 K C 0.022 176.040 176.600 -0.970 0.000 1.050 3 K CA 0.919 56.394 56.287 -1.354 0.000 0.945 3 K CB -0.085 31.564 32.500 -1.419 0.000 0.732 3 K HN 0.572 nan 8.250 nan 0.000 0.451 4 V N 1.438 120.662 119.914 -1.150 0.000 2.555 4 V HA 0.242 4.362 4.120 0.000 0.000 0.302 4 V C -0.500 175.505 176.094 -0.148 0.000 1.038 4 V CA -0.860 61.182 62.300 -0.431 0.000 0.887 4 V CB 1.890 33.528 31.823 -0.307 0.000 0.991 4 V HN 0.073 nan 8.190 nan 0.000 0.434 5 Q N 2.400 122.261 119.800 0.103 0.000 2.290 5 Q HA 0.429 4.769 4.340 0.000 0.000 0.269 5 Q C -1.289 174.898 176.000 0.311 0.000 1.016 5 Q CA -0.528 55.378 55.803 0.173 0.000 0.754 5 Q CB 2.558 31.342 28.738 0.077 0.000 1.247 5 Q HN 0.628 nan 8.270 nan 0.000 0.451 6 V N 4.384 124.512 119.914 0.356 0.000 2.421 6 V HA -0.002 4.119 4.120 0.000 0.000 0.271 6 V C 1.053 177.304 176.094 0.261 0.000 1.031 6 V CA 0.144 62.682 62.300 0.396 0.000 1.032 6 V CB 0.348 32.403 31.823 0.386 0.000 1.009 6 V HN 0.673 nan 8.190 nan 0.000 0.477 7 N N 3.720 122.566 118.700 0.243 0.000 2.290 7 N HA 0.027 4.767 4.740 0.000 0.000 0.179 7 N C 0.585 176.176 175.510 0.135 0.000 1.016 7 N CA 0.626 53.766 53.050 0.151 0.000 0.871 7 N CB 0.087 38.640 38.487 0.110 0.000 0.987 7 N HN 0.719 nan 8.380 nan 0.000 0.431 8 N N -1.153 117.644 118.700 0.162 0.000 3.127 8 N HA 0.313 5.053 4.740 0.000 0.000 0.239 8 N C -2.248 173.355 175.510 0.155 0.000 1.407 8 N CA -0.439 52.693 53.050 0.137 0.000 0.891 8 N CB 1.615 40.161 38.487 0.100 0.000 1.447 8 N HN -0.304 nan 8.380 nan 0.000 0.507 9 V N 1.176 121.185 119.914 0.159 0.000 2.612 9 V HA 0.512 4.632 4.120 0.000 0.000 0.301 9 V C -0.926 175.281 176.094 0.187 0.000 1.059 9 V CA -0.729 61.679 62.300 0.179 0.000 0.886 9 V CB 1.694 33.660 31.823 0.237 0.000 1.007 9 V HN 0.479 nan 8.190 nan 0.000 0.426 10 V N 5.310 125.312 119.914 0.147 0.000 2.378 10 V HA 0.409 4.529 4.120 0.000 0.000 0.288 10 V C -0.003 176.160 176.094 0.114 0.000 1.016 10 V CA -0.656 61.712 62.300 0.113 0.000 0.840 10 V CB 2.058 33.918 31.823 0.061 0.000 0.994 10 V HN 0.650 nan 8.190 nan 0.000 0.431 11 V N 7.159 127.119 119.914 0.077 0.000 2.508 11 V HA 0.315 4.435 4.120 0.000 0.000 0.281 11 V C 0.237 176.285 176.094 -0.077 0.000 1.041 11 V CA 0.002 62.294 62.300 -0.013 0.000 1.016 11 V CB 0.851 32.621 31.823 -0.088 0.000 0.984 11 V HN 0.595 nan 8.190 nan 0.000 0.478 12 L N 2.719 123.848 121.223 -0.156 0.000 2.331 12 L HA 0.548 4.888 4.340 0.000 0.000 0.268 12 L C 0.467 177.247 176.870 -0.149 0.000 1.015 12 L CA -0.921 53.844 54.840 -0.125 0.000 0.807 12 L CB 0.786 42.775 42.059 -0.116 0.000 1.293 12 L HN 0.717 nan 8.230 nan 0.000 0.451 13 D N 1.679 122.014 120.400 -0.109 0.000 2.886 13 D HA -0.266 4.374 4.640 0.000 0.000 0.221 13 D C -0.790 175.437 176.300 -0.122 0.000 1.227 13 D CA 0.770 54.705 54.000 -0.108 0.000 0.746 13 D CB -0.576 40.149 40.800 -0.124 0.000 0.935 13 D HN 0.634 nan 8.370 nan 0.000 0.399 14 N N 1.676 120.323 118.700 -0.088 0.000 2.369 14 N HA 0.574 5.314 4.740 0.000 0.000 0.287 14 N C -2.574 172.913 175.510 -0.039 0.000 1.067 14 N CA -1.405 51.600 53.050 -0.074 0.000 0.888 14 N CB 1.387 39.831 38.487 -0.072 0.000 1.616 14 N HN -0.054 nan 8.380 nan 0.000 0.482 15 P HA 0.414 nan 4.420 nan 0.000 0.280 15 P C -0.982 176.282 177.300 -0.059 0.000 1.278 15 P CA -0.320 62.759 63.100 -0.035 0.000 0.787 15 P CB 0.400 32.091 31.700 -0.015 0.000 1.163 16 S N -3.298 112.363 115.700 -0.065 0.000 2.633 16 S HA 0.412 4.882 4.470 0.000 0.000 0.271 16 S C -3.305 171.255 174.600 -0.067 0.000 1.112 16 S CA -1.277 56.876 58.200 -0.078 0.000 0.828 16 S CB 0.653 63.774 63.200 -0.133 0.000 1.086 16 S HN 0.046 nan 8.310 nan 0.000 0.461 17 P HA 0.240 nan 4.420 nan 0.000 0.268 17 P C 0.703 177.984 177.300 -0.032 0.000 1.205 17 P CA -0.362 62.739 63.100 0.001 0.000 0.771 17 P CB 0.042 31.768 31.700 0.044 0.000 0.858 18 F N 3.090 122.941 119.950 -0.165 0.000 2.111 18 F HA -0.300 4.228 4.527 0.001 0.000 0.300 18 F C 1.619 177.291 175.800 -0.215 0.000 1.088 18 F CA 1.710 59.577 58.000 -0.222 0.000 1.243 18 F CB -0.661 38.183 39.000 -0.260 0.000 0.996 18 F HN 0.373 nan 8.300 nan 0.000 0.483 19 Y N -0.175 120.148 120.300 0.038 0.000 2.439 19 Y HA -0.116 4.434 4.550 0.000 0.000 0.292 19 Y C 0.951 176.722 175.900 -0.215 0.000 1.130 19 Y CA -0.239 57.817 58.100 -0.074 0.000 1.254 19 Y CB -0.519 37.986 38.460 0.074 0.000 1.000 19 Y HN -0.028 nan 8.280 nan 0.000 0.554 20 N N 1.762 120.409 118.700 -0.089 0.000 2.395 20 N HA 0.002 4.742 4.740 0.000 0.000 0.246 20 N C -2.488 172.843 175.510 -0.299 0.000 1.246 20 N CA -1.199 51.753 53.050 -0.163 0.000 0.879 20 N CB -0.012 38.370 38.487 -0.174 0.000 1.098 20 N HN 0.010 nan 8.380 nan 0.000 0.444 21 P HA 0.162 nan 4.420 nan 0.000 0.276 21 P C -0.600 176.499 177.300 -0.336 0.000 1.244 21 P CA -0.185 62.770 63.100 -0.242 0.000 0.801 21 P CB 0.470 32.101 31.700 -0.116 0.000 1.006 22 F N 0.505 120.284 119.950 -0.284 0.000 2.443 22 F HA 0.196 4.723 4.527 0.000 0.000 0.353 22 F C 1.323 176.786 175.800 -0.560 0.000 1.101 22 F CA 0.616 58.336 58.000 -0.467 0.000 1.226 22 F CB 0.617 39.377 39.000 -0.401 0.000 1.140 22 F HN 0.128 nan 8.300 nan 0.000 0.557 23 Q N 4.061 123.517 119.800 -0.573 0.000 2.290 23 Q HA 0.416 4.756 4.340 0.000 0.000 0.269 23 Q C -1.653 173.975 176.000 -0.620 0.000 1.016 23 Q CA -0.607 54.929 55.803 -0.444 0.000 0.754 23 Q CB 2.091 30.680 28.738 -0.248 0.000 1.247 23 Q HN 0.447 nan 8.270 nan 0.000 0.451 24 F N 0.980 120.887 119.950 -0.072 0.000 2.493 24 F HA 0.284 4.812 4.527 0.000 0.000 0.329 24 F C 0.277 175.986 175.800 -0.151 0.000 1.126 24 F CA -0.823 57.121 58.000 -0.093 0.000 0.937 24 F CB 1.748 40.704 39.000 -0.072 0.000 1.146 24 F HN 0.398 nan 8.300 nan 0.000 0.442 25 E N 4.674 124.901 120.200 0.045 0.000 2.081 25 E HA 0.479 4.829 4.350 0.000 0.000 0.281 25 E C -1.032 175.522 176.600 -0.076 0.000 0.986 25 E CA -0.219 56.141 56.400 -0.068 0.000 0.796 25 E CB 0.696 30.381 29.700 -0.026 0.000 1.085 25 E HN 0.590 nan 8.360 nan 0.000 0.398 26 I N 3.229 123.637 120.570 -0.270 0.000 2.493 26 I HA 0.280 4.450 4.170 0.000 0.000 0.298 26 I C -0.211 175.918 176.117 0.021 0.000 0.998 26 I CA -0.560 60.639 61.300 -0.167 0.000 1.137 26 I CB 2.251 39.982 38.000 -0.448 0.000 1.310 26 I HN 0.385 nan 8.210 nan 0.000 0.445 27 T N 6.203 120.856 114.554 0.165 0.000 2.841 27 T HA 0.671 5.022 4.350 0.000 0.000 0.285 27 T C -0.774 174.121 174.700 0.325 0.000 0.991 27 T CA -0.440 61.758 62.100 0.163 0.000 0.966 27 T CB 1.008 69.923 68.868 0.078 0.000 0.962 27 T HN 0.438 nan 8.240 nan 0.000 0.438 28 F N 0.337 120.424 119.950 0.228 0.000 2.715 28 F HA 0.882 5.409 4.527 0.001 0.000 0.318 28 F C -1.033 174.876 175.800 0.183 0.000 1.141 28 F CA -1.261 56.896 58.000 0.261 0.000 0.950 28 F CB 1.556 40.822 39.000 0.444 0.000 1.374 28 F HN 0.565 nan 8.300 nan 0.000 0.477 29 E N 0.360 120.734 120.200 0.290 0.000 2.366 29 E HA 0.592 4.943 4.350 0.000 0.000 0.278 29 E C -2.052 174.645 176.600 0.162 0.000 0.923 29 E CA -0.968 55.476 56.400 0.074 0.000 0.761 29 E CB 1.936 31.611 29.700 -0.041 0.000 1.231 29 E HN 0.814 nan 8.360 nan 0.000 0.443 30 C N 3.115 122.470 119.300 0.092 0.000 2.329 30 C HA 0.364 4.824 4.460 0.000 0.000 0.329 30 C C 1.913 176.857 174.990 -0.076 0.000 1.275 30 C CA -0.699 58.322 59.018 0.005 0.000 1.726 30 C CB -0.451 27.332 27.740 0.072 0.000 2.291 30 C HN 0.907 nan 8.230 nan 0.000 0.514 31 I N 0.218 120.699 120.570 -0.150 0.000 2.916 31 I HA 0.039 4.209 4.170 0.000 0.000 0.267 31 I C 0.645 176.695 176.117 -0.111 0.000 1.263 31 I CA 1.315 62.535 61.300 -0.133 0.000 1.471 31 I CB -0.243 37.655 38.000 -0.170 0.000 1.089 31 I HN 0.897 nan 8.210 nan 0.000 0.468 32 E N 0.910 121.041 120.200 -0.115 0.000 2.472 32 E HA 0.131 4.481 4.350 0.000 0.000 0.290 32 E C -1.487 175.079 176.600 -0.056 0.000 1.059 32 E CA -0.822 55.532 56.400 -0.076 0.000 0.861 32 E CB 0.584 30.236 29.700 -0.080 0.000 1.213 32 E HN 0.028 nan 8.360 nan 0.000 0.425 33 D N 2.373 122.767 120.400 -0.011 0.000 3.046 33 D HA -0.030 4.610 4.640 0.000 0.000 0.213 33 D C -0.353 175.953 176.300 0.011 0.000 1.074 33 D CA 1.115 55.126 54.000 0.018 0.000 0.785 33 D CB 0.249 41.064 40.800 0.025 0.000 1.160 33 D HN 0.327 nan 8.370 nan 0.000 0.524 34 L N 1.590 122.834 121.223 0.034 0.000 2.322 34 L HA 0.255 4.595 4.340 0.000 0.000 0.279 34 L C 1.414 178.368 176.870 0.139 0.000 1.036 34 L CA -0.507 54.373 54.840 0.066 0.000 0.807 34 L CB 1.595 43.669 42.059 0.026 0.000 1.226 34 L HN 0.425 nan 8.230 nan 0.000 0.433 35 S N -0.770 115.053 115.700 0.206 0.000 2.548 35 S HA 0.141 4.612 4.470 0.000 0.000 0.215 35 S C 0.335 175.027 174.600 0.153 0.000 0.976 35 S CA -0.235 58.055 58.200 0.150 0.000 0.908 35 S CB 0.213 63.485 63.200 0.120 0.000 0.781 35 S HN 0.652 nan 8.310 nan 0.000 0.519 36 E N 0.675 121.035 120.200 0.267 0.000 2.339 36 E HA 0.506 4.856 4.350 0.000 0.000 0.262 36 E C -1.344 175.410 176.600 0.256 0.000 0.934 36 E CA -0.743 55.750 56.400 0.155 0.000 0.802 36 E CB 1.190 30.815 29.700 -0.126 0.000 1.275 36 E HN 0.017 nan 8.360 nan 0.000 0.427 37 D N 0.209 120.688 120.400 0.131 0.000 2.387 37 D HA 0.321 4.962 4.640 0.000 0.000 0.251 37 D C -0.460 175.962 176.300 0.203 0.000 1.141 37 D CA -0.178 53.901 54.000 0.131 0.000 0.987 37 D CB 0.706 41.533 40.800 0.046 0.000 1.116 37 D HN 0.257 nan 8.370 nan 0.000 0.491 38 L N 0.804 122.130 121.223 0.171 0.000 2.307 38 L HA 0.290 4.631 4.340 0.000 0.000 0.282 38 L C 0.432 177.324 176.870 0.036 0.000 1.051 38 L CA -0.492 54.439 54.840 0.151 0.000 0.804 38 L CB 1.215 43.353 42.059 0.132 0.000 1.197 38 L HN 0.328 nan 8.230 nan 0.000 0.431 39 E N 2.816 122.959 120.200 -0.096 0.000 2.092 39 E HA 0.228 4.578 4.350 0.000 0.000 0.271 39 E C -1.664 174.800 176.600 -0.226 0.000 0.919 39 E CA -0.635 55.706 56.400 -0.097 0.000 0.760 39 E CB 0.729 30.373 29.700 -0.092 0.000 1.106 39 E HN 0.326 nan 8.360 nan 0.000 0.408 40 W N 3.933 125.138 121.300 -0.158 0.000 2.496 40 W HA 0.446 5.106 4.660 0.001 0.000 0.327 40 W C -0.012 176.552 176.519 0.075 0.000 1.086 40 W CA -0.552 56.726 57.345 -0.112 0.000 1.222 40 W CB 1.320 30.610 29.460 -0.283 0.000 1.304 40 W HN 0.300 nan 8.180 nan 0.000 0.547 41 K N 2.807 123.475 120.400 0.447 0.000 2.477 41 K HA 0.666 4.987 4.320 0.000 0.000 0.255 41 K C -1.269 175.568 176.600 0.394 0.000 0.952 41 K CA -1.023 55.522 56.287 0.429 0.000 0.826 41 K CB 2.600 35.194 32.500 0.155 0.000 1.331 41 K HN 0.320 nan 8.250 nan 0.000 0.437 42 I N 3.254 123.943 120.570 0.198 0.000 2.447 42 I HA 0.414 4.584 4.170 0.000 0.000 0.287 42 I C -0.819 175.291 176.117 -0.012 0.000 1.023 42 I CA -0.706 60.577 61.300 -0.029 0.000 1.083 42 I CB 1.368 39.215 38.000 -0.255 0.000 1.245 42 I HN 0.369 nan 8.210 nan 0.000 0.434 43 I N 6.080 126.631 120.570 -0.031 0.000 2.509 43 I HA 0.325 4.495 4.170 0.000 0.000 0.293 43 I C -1.149 174.986 176.117 0.029 0.000 1.020 43 I CA -0.869 60.439 61.300 0.014 0.000 1.088 43 I CB 2.114 40.115 38.000 0.002 0.000 1.267 43 I HN 0.444 nan 8.210 nan 0.000 0.430 44 Y N 5.748 126.030 120.300 -0.030 0.000 2.341 44 Y HA 0.494 5.044 4.550 0.000 0.000 0.337 44 Y C -0.413 175.525 175.900 0.064 0.000 1.014 44 Y CA -0.662 57.446 58.100 0.014 0.000 1.111 44 Y CB 1.539 40.051 38.460 0.087 0.000 1.194 44 Y HN 0.240 nan 8.280 nan 0.000 0.462 45 V N 7.520 127.264 119.914 -0.284 0.000 2.322 45 V HA 0.161 4.281 4.120 0.000 0.000 0.258 45 V C 1.055 177.079 176.094 -0.117 0.000 1.074 45 V CA 0.599 62.825 62.300 -0.124 0.000 0.909 45 V CB 0.397 32.142 31.823 -0.130 0.000 1.090 45 V HN 1.152 nan 8.190 nan 0.000 0.486 46 G N 3.289 112.208 108.800 0.199 0.000 2.422 46 G HA2 -0.096 3.864 3.960 0.000 0.000 0.218 46 G HA3 -0.096 3.864 3.960 0.000 0.000 0.218 46 G C 0.761 175.772 174.900 0.186 0.000 1.140 46 G CA 0.848 46.145 45.100 0.328 0.000 0.775 46 G HN 0.644 nan 8.290 nan 0.000 0.545 47 S N -0.590 115.214 115.700 0.173 0.000 2.707 47 S HA 0.583 5.053 4.470 0.000 0.000 0.303 47 S C 0.096 174.761 174.600 0.109 0.000 1.132 47 S CA -0.045 58.229 58.200 0.124 0.000 1.046 47 S CB 1.405 64.695 63.200 0.151 0.000 1.004 47 S HN 0.505 nan 8.310 nan 0.000 0.483 48 A N 4.079 126.941 122.820 0.070 0.000 3.033 48 A HA 0.487 4.807 4.320 0.000 0.000 0.250 48 A C 0.608 178.231 177.584 0.064 0.000 1.633 48 A CA 0.009 52.083 52.037 0.062 0.000 1.290 48 A CB -0.510 18.524 19.000 0.057 0.000 1.048 48 A HN 0.860 nan 8.150 nan 0.000 0.648 49 E N -1.063 119.187 120.200 0.084 0.000 2.820 49 E HA 0.126 4.477 4.350 0.000 0.000 0.210 49 E C 0.192 176.850 176.600 0.096 0.000 1.005 49 E CA 0.482 56.930 56.400 0.079 0.000 1.678 49 E CB 0.646 30.390 29.700 0.075 0.000 2.013 49 E HN 0.325 nan 8.360 nan 0.000 1.011 50 S N 0.430 116.220 115.700 0.150 0.000 2.502 50 S HA 0.187 4.657 4.470 0.000 0.000 0.304 50 S C 0.184 174.854 174.600 0.116 0.000 1.097 50 S CA -0.505 57.777 58.200 0.137 0.000 1.045 50 S CB 1.045 64.368 63.200 0.206 0.000 1.019 50 S HN 0.284 nan 8.310 nan 0.000 0.481 51 E N 2.723 122.945 120.200 0.036 0.000 2.511 51 E HA 0.041 4.391 4.350 0.000 0.000 0.196 51 E C 0.788 177.361 176.600 -0.045 0.000 1.066 51 E CA 0.614 57.022 56.400 0.012 0.000 0.871 51 E CB -0.037 29.660 29.700 -0.005 0.000 0.863 51 E HN 0.765 nan 8.360 nan 0.000 0.520 52 E N -0.007 120.106 120.200 -0.146 0.000 2.347 52 E HA -0.105 4.245 4.350 0.000 0.000 0.196 52 E C 0.119 176.450 176.600 -0.449 0.000 1.008 52 E CA 0.567 56.769 56.400 -0.329 0.000 0.852 52 E CB 0.005 29.414 29.700 -0.485 0.000 0.783 52 E HN 0.523 nan 8.360 nan 0.000 0.505 53 Y N 0.810 121.139 120.300 0.048 0.000 2.645 53 Y HA 0.117 4.667 4.550 0.000 0.000 0.307 53 Y C -0.167 175.788 175.900 0.092 0.000 1.151 53 Y CA -0.650 57.493 58.100 0.072 0.000 1.291 53 Y CB 0.331 38.841 38.460 0.084 0.000 1.135 53 Y HN -0.177 nan 8.280 nan 0.000 0.523 54 D N 1.290 121.761 120.400 0.118 0.000 2.264 54 D HA 0.173 4.813 4.640 0.000 0.000 0.250 54 D C -0.302 176.068 176.300 0.117 0.000 1.113 54 D CA 0.003 54.071 54.000 0.113 0.000 0.871 54 D CB 0.975 41.803 40.800 0.047 0.000 1.167 54 D HN 0.303 nan 8.370 nan 0.000 0.447 55 Q N 0.730 120.629 119.800 0.166 0.000 2.316 55 Q HA 0.436 4.777 4.340 0.000 0.000 0.264 55 Q C -0.698 175.368 176.000 0.110 0.000 0.987 55 Q CA -0.883 55.004 55.803 0.141 0.000 0.852 55 Q CB 2.463 31.306 28.738 0.175 0.000 1.287 55 Q HN 0.177 nan 8.270 nan 0.000 0.448 56 V N 5.314 125.275 119.914 0.077 0.000 2.267 56 V HA 0.017 4.137 4.120 0.000 0.000 0.254 56 V C 1.337 177.478 176.094 0.078 0.000 1.144 56 V CA 0.267 62.608 62.300 0.069 0.000 0.992 56 V CB -0.305 31.550 31.823 0.054 0.000 1.199 56 V HN 0.839 nan 8.190 nan 0.000 0.493 57 L N 1.549 122.819 121.223 0.080 0.000 2.127 57 L HA -0.019 4.322 4.340 0.000 0.000 0.211 57 L C 0.729 177.650 176.870 0.084 0.000 1.089 57 L CA 1.428 56.312 54.840 0.074 0.000 0.757 57 L CB -0.075 42.025 42.059 0.068 0.000 0.899 57 L HN 0.611 nan 8.230 nan 0.000 0.434 58 D N -2.171 118.298 120.400 0.115 0.000 2.685 58 D HA 0.250 4.890 4.640 0.000 0.000 0.236 58 D C -1.500 174.975 176.300 0.292 0.000 1.233 58 D CA -0.238 53.878 54.000 0.194 0.000 0.760 58 D CB 1.830 42.766 40.800 0.228 0.000 1.410 58 D HN -0.235 nan 8.370 nan 0.000 0.439 59 S N 1.653 117.511 115.700 0.263 0.000 2.779 59 S HA 0.691 5.161 4.470 0.000 0.000 0.293 59 S C -1.051 173.655 174.600 0.176 0.000 1.150 59 S CA -0.445 57.889 58.200 0.224 0.000 1.057 59 S CB 0.263 63.535 63.200 0.119 0.000 1.021 59 S HN 0.592 nan 8.310 nan 0.000 0.485 60 V N 3.329 123.328 119.914 0.140 0.000 3.074 60 V HA 0.760 4.881 4.120 0.000 0.000 0.314 60 V C -0.981 175.110 176.094 -0.005 0.000 1.117 60 V CA -1.058 61.264 62.300 0.036 0.000 1.014 60 V CB 1.654 33.453 31.823 -0.041 0.000 1.057 60 V HN 0.768 nan 8.190 nan 0.000 0.438 61 L N 2.098 123.308 121.223 -0.023 0.000 2.325 61 L HA 0.772 5.112 4.340 0.000 0.000 0.278 61 L C -0.818 176.005 176.870 -0.079 0.000 1.023 61 L CA -0.846 53.981 54.840 -0.021 0.000 0.811 61 L CB 2.012 44.063 42.059 -0.014 0.000 1.249 61 L HN 0.554 nan 8.230 nan 0.000 0.431 62 V N 1.693 121.571 119.914 -0.060 0.000 2.531 62 V HA 0.946 5.066 4.120 0.000 0.000 0.301 62 V C 0.166 176.222 176.094 -0.063 0.000 1.034 62 V CA -0.289 61.907 62.300 -0.174 0.000 0.865 62 V CB 1.418 33.013 31.823 -0.379 0.000 0.995 62 V HN 0.989 nan 8.190 nan 0.000 0.424 63 G N 4.965 113.718 108.800 -0.079 0.000 2.320 63 G HA2 0.496 4.456 3.960 0.000 0.000 0.297 63 G HA3 0.496 4.456 3.960 0.000 0.000 0.297 63 G C -3.212 171.662 174.900 -0.044 0.000 1.344 63 G CA -0.582 44.495 45.100 -0.039 0.000 0.851 63 G HN 0.611 nan 8.290 nan 0.000 0.567 64 P HA 0.485 nan 4.420 nan 0.000 0.271 64 P C -0.516 176.756 177.300 -0.047 0.000 1.233 64 P CA -0.223 62.872 63.100 -0.008 0.000 0.789 64 P CB 1.284 32.988 31.700 0.007 0.000 0.951 65 V N 1.661 121.574 119.914 -0.002 0.000 2.320 65 V HA 0.251 4.371 4.120 0.000 0.000 0.268 65 V C -2.068 174.088 176.094 0.103 0.000 1.021 65 V CA -1.528 60.762 62.300 -0.017 0.000 0.813 65 V CB 0.901 32.773 31.823 0.083 0.000 1.054 65 V HN 0.596 nan 8.190 nan 0.000 0.444 66 P HA 0.368 nan 4.420 nan 0.000 0.276 66 P C 0.024 177.434 177.300 0.184 0.000 1.252 66 P CA -0.174 63.008 63.100 0.137 0.000 0.802 66 P CB 1.319 33.083 31.700 0.107 0.000 1.035 67 A N 0.739 123.604 122.820 0.075 0.000 2.584 67 A HA 0.443 4.763 4.320 0.000 0.000 0.239 67 A C 0.882 178.448 177.584 -0.029 0.000 1.043 67 A CA 1.316 53.365 52.037 0.020 0.000 0.756 67 A CB -1.529 17.461 19.000 -0.016 0.000 0.963 67 A HN 0.933 nan 8.150 nan 0.000 0.511 68 G N 1.186 109.916 108.800 -0.115 0.000 2.369 68 G HA2 0.332 4.292 3.960 0.000 0.000 0.293 68 G HA3 0.332 4.292 3.960 0.000 0.000 0.293 68 G C -0.813 173.793 174.900 -0.491 0.000 1.301 68 G CA -0.646 44.285 45.100 -0.282 0.000 0.913 68 G HN 0.903 nan 8.290 nan 0.000 0.540 69 R N 0.416 120.608 120.500 -0.514 0.000 2.265 69 R HA 0.586 4.926 4.340 0.000 0.000 0.319 69 R C -0.674 175.205 176.300 -0.701 0.000 1.006 69 R CA -0.630 55.185 56.100 -0.475 0.000 0.880 69 R CB 0.441 30.595 30.300 -0.244 0.000 1.077 69 R HN 0.648 nan 8.270 nan 0.000 0.454 70 H N 3.621 122.391 119.070 -0.499 0.000 2.731 70 H HA 0.425 4.981 4.556 0.000 0.000 0.368 70 H C -0.701 174.358 175.328 -0.448 0.000 1.168 70 H CA -0.771 54.934 56.048 -0.570 0.000 1.181 70 H CB 2.227 31.425 29.762 -0.940 0.000 1.743 70 H HN 0.478 nan 8.280 nan 0.000 0.547 71 M N 2.589 122.177 119.600 -0.021 0.000 2.371 71 M HA 0.429 4.909 4.480 0.000 0.000 0.287 71 M C -2.038 174.412 176.300 0.249 0.000 1.149 71 M CA -0.768 54.584 55.300 0.088 0.000 0.929 71 M CB 2.022 34.637 32.600 0.026 0.000 1.683 71 M HN 0.528 nan 8.290 nan 0.000 0.470 72 F N 2.405 122.352 119.950 -0.005 0.000 2.678 72 F HA 0.748 5.275 4.527 0.000 0.000 0.308 72 F C -2.330 173.475 175.800 0.009 0.000 1.118 72 F CA -1.082 56.913 58.000 -0.010 0.000 0.959 72 F CB 0.671 39.647 39.000 -0.041 0.000 1.305 72 F HN 0.194 nan 8.300 nan 0.000 0.443 73 V N 3.372 123.239 119.914 -0.078 0.000 2.439 73 V HA 0.354 4.474 4.120 0.000 0.000 0.282 73 V C -0.948 175.139 176.094 -0.011 0.000 1.039 73 V CA -0.368 61.853 62.300 -0.132 0.000 0.913 73 V CB 1.206 33.028 31.823 -0.002 0.000 0.983 73 V HN 0.654 nan 8.190 nan 0.000 0.460 74 F N 5.604 125.389 119.950 -0.275 0.000 2.325 74 F HA 0.467 4.994 4.527 0.001 0.000 0.369 74 F C -0.061 175.780 175.800 0.068 0.000 1.095 74 F CA -1.092 56.895 58.000 -0.023 0.000 1.082 74 F CB 1.118 40.083 39.000 -0.059 0.000 1.289 74 F HN 0.568 nan 8.300 nan 0.000 0.462 75 Q N 4.539 124.514 119.800 0.291 0.000 2.271 75 Q HA 0.769 5.109 4.340 0.000 0.000 0.258 75 Q C -1.651 174.368 176.000 0.031 0.000 0.936 75 Q CA -0.654 55.184 55.803 0.058 0.000 0.909 75 Q CB 1.687 30.459 28.738 0.055 0.000 1.253 75 Q HN 0.790 nan 8.270 nan 0.000 0.440 76 A N 3.814 126.603 122.820 -0.053 0.000 2.449 76 A HA 0.449 4.770 4.320 0.000 0.000 0.302 76 A C -1.192 176.416 177.584 0.040 0.000 1.048 76 A CA -0.867 51.164 52.037 -0.010 0.000 0.708 76 A CB 1.338 20.272 19.000 -0.109 0.000 1.274 76 A HN 0.823 nan 8.150 nan 0.000 0.410 77 D N 1.495 121.916 120.400 0.035 0.000 2.382 77 D HA 0.409 5.049 4.640 0.000 0.000 0.240 77 D C 0.982 177.281 176.300 -0.002 0.000 1.146 77 D CA 0.846 54.846 54.000 -0.000 0.000 0.897 77 D CB 1.200 42.001 40.800 0.001 0.000 1.197 77 D HN 0.773 nan 8.370 nan 0.000 0.432 78 A N 2.735 125.490 122.820 -0.108 0.000 2.475 78 A HA 0.283 4.603 4.320 0.000 0.000 0.239 78 A C -2.055 175.434 177.584 -0.158 0.000 1.087 78 A CA -0.661 51.223 52.037 -0.255 0.000 0.779 78 A CB -0.574 18.208 19.000 -0.363 0.000 1.036 78 A HN 0.349 nan 8.150 nan 0.000 0.506 79 P HA 0.092 nan 4.420 nan 0.000 0.272 79 P C -0.562 176.733 177.300 -0.007 0.000 1.230 79 P CA -0.354 62.626 63.100 -0.200 0.000 0.788 79 P CB 0.350 31.708 31.700 -0.570 0.000 0.949 80 N N 2.392 121.096 118.700 0.007 0.000 2.415 80 N HA 0.142 4.883 4.740 0.000 0.000 0.246 80 N C -1.829 173.646 175.510 -0.058 0.000 1.078 80 N CA -2.305 50.749 53.050 0.006 0.000 0.942 80 N CB 0.064 38.563 38.487 0.019 0.000 1.140 80 N HN 0.119 nan 8.380 nan 0.000 0.501 81 P HA -0.060 nan 4.420 nan 0.000 0.217 81 P C 1.033 178.186 177.300 -0.245 0.000 1.148 81 P CA 0.992 63.757 63.100 -0.559 0.000 0.828 81 P CB 0.100 31.196 31.700 -1.007 0.000 0.783 82 G N -1.138 107.594 108.800 -0.114 0.000 2.708 82 G HA2 -0.123 3.837 3.960 0.000 0.000 0.210 82 G HA3 -0.123 3.837 3.960 0.000 0.000 0.210 82 G C 0.957 175.868 174.900 0.019 0.000 1.141 82 G CA 0.357 45.438 45.100 -0.033 0.000 0.788 82 G HN 0.290 nan 8.290 nan 0.000 0.531 83 L N 0.340 121.586 121.223 0.037 0.000 3.016 83 L HA 0.383 4.723 4.340 0.000 0.000 0.267 83 L C -0.332 176.612 176.870 0.123 0.000 1.182 83 L CA -0.387 54.530 54.840 0.128 0.000 0.997 83 L CB 0.598 42.756 42.059 0.164 0.000 1.354 83 L HN -0.016 nan 8.230 nan 0.000 0.569 84 I N 1.859 122.457 120.570 0.048 0.000 2.312 84 I HA 0.342 4.513 4.170 0.000 0.000 0.290 84 I C -2.129 173.982 176.117 -0.011 0.000 1.008 84 I CA -2.398 58.940 61.300 0.064 0.000 1.226 84 I CB 0.766 38.862 38.000 0.160 0.000 1.371 84 I HN -0.247 nan 8.210 nan 0.000 0.468 85 P HA 0.036 nan 4.420 nan 0.000 0.264 85 P C 0.503 177.787 177.300 -0.027 0.000 1.183 85 P CA 0.074 63.073 63.100 -0.169 0.000 0.763 85 P CB 0.832 32.357 31.700 -0.292 0.000 0.807 86 D N 2.769 123.166 120.400 -0.004 0.000 2.133 86 D HA -0.208 4.432 4.640 0.000 0.000 0.195 86 D C 1.866 178.164 176.300 -0.004 0.000 0.997 86 D CA 1.992 56.007 54.000 0.024 0.000 0.840 86 D CB -0.544 40.266 40.800 0.017 0.000 0.947 86 D HN 0.394 nan 8.370 nan 0.000 0.452 87 A N 0.777 123.587 122.820 -0.017 0.000 2.019 87 A HA -0.153 4.167 4.320 0.000 0.000 0.219 87 A C 1.453 179.029 177.584 -0.013 0.000 1.164 87 A CA 1.396 53.422 52.037 -0.018 0.000 0.644 87 A CB -0.094 18.895 19.000 -0.017 0.000 0.805 87 A HN 0.065 nan 8.150 nan 0.000 0.449 88 D N -0.526 119.873 120.400 -0.002 0.000 2.349 88 D HA 0.313 4.954 4.640 0.000 0.000 0.214 88 D C 1.795 178.126 176.300 0.053 0.000 1.063 88 D CA 0.782 54.798 54.000 0.026 0.000 0.847 88 D CB 0.151 40.975 40.800 0.039 0.000 0.933 88 D HN 0.424 nan 8.370 nan 0.000 0.513 89 A N 0.569 123.397 122.820 0.013 0.000 1.832 89 A HA -0.049 4.271 4.320 0.000 0.000 0.214 89 A C 1.288 178.768 177.584 -0.174 0.000 1.200 89 A CA 0.671 52.669 52.037 -0.066 0.000 0.610 89 A CB -0.384 18.460 19.000 -0.260 0.000 0.842 89 A HN 0.098 nan 8.150 nan 0.000 0.444 90 V N 0.496 120.280 119.914 -0.217 0.000 2.389 90 V HA 0.575 4.695 4.120 0.000 0.000 0.264 90 V C 0.708 176.740 176.094 -0.104 0.000 1.049 90 V CA 0.539 62.700 62.300 -0.231 0.000 0.932 90 V CB -0.507 31.175 31.823 -0.235 0.000 1.011 90 V HN 1.097 nan 8.190 nan 0.000 0.475 91 G N 3.935 112.692 108.800 -0.071 0.000 2.334 91 G HA2 0.276 4.236 3.960 0.000 0.000 0.249 91 G HA3 0.276 4.236 3.960 0.000 0.000 0.249 91 G C -0.922 173.991 174.900 0.021 0.000 1.327 91 G CA -0.106 44.981 45.100 -0.022 0.000 0.979 91 G HN 1.339 nan 8.290 nan 0.000 0.471 92 V N -0.922 119.013 119.914 0.036 0.000 2.459 92 V HA 0.943 5.063 4.120 0.000 0.000 0.295 92 V C 0.239 176.393 176.094 0.100 0.000 1.029 92 V CA 0.680 63.026 62.300 0.076 0.000 0.874 92 V CB 0.679 32.531 31.823 0.048 0.000 0.985 92 V HN 1.712 nan 8.190 nan 0.000 0.438 93 T N 2.129 116.752 114.554 0.116 0.000 2.724 93 T HA 0.858 5.208 4.350 0.000 0.000 0.274 93 T C -0.163 174.561 174.700 0.041 0.000 0.984 93 T CA -0.205 61.917 62.100 0.037 0.000 1.024 93 T CB 1.645 70.443 68.868 -0.118 0.000 1.320 93 T HN 1.858 nan 8.240 nan 0.000 0.555 94 V N -1.280 118.559 119.914 -0.125 0.000 2.962 94 V HA 0.904 5.024 4.120 0.000 0.000 0.313 94 V C -1.186 174.764 176.094 -0.239 0.000 1.099 94 V CA -0.874 61.339 62.300 -0.145 0.000 0.971 94 V CB 1.746 33.445 31.823 -0.207 0.000 1.028 94 V HN 0.988 nan 8.190 nan 0.000 0.430 95 V N 6.042 125.878 119.914 -0.128 0.000 2.540 95 V HA 0.686 4.806 4.120 0.000 0.000 0.302 95 V C -0.769 175.254 176.094 -0.118 0.000 1.035 95 V CA -0.547 61.665 62.300 -0.147 0.000 0.873 95 V CB 1.605 33.316 31.823 -0.186 0.000 0.992 95 V HN 0.949 nan 8.190 nan 0.000 0.428 96 L N 7.022 128.163 121.223 -0.137 0.000 2.346 96 L HA 0.653 4.994 4.340 0.000 0.000 0.274 96 L C -0.669 176.126 176.870 -0.126 0.000 1.007 96 L CA -0.613 54.154 54.840 -0.123 0.000 0.818 96 L CB 2.023 44.025 42.059 -0.094 0.000 1.284 96 L HN 0.459 nan 8.230 nan 0.000 0.424 97 I N 2.061 122.560 120.570 -0.120 0.000 2.389 97 I HA 0.443 4.614 4.170 0.000 0.000 0.288 97 I C -0.020 176.099 176.117 0.003 0.000 0.999 97 I CA -0.217 61.063 61.300 -0.033 0.000 1.129 97 I CB 2.063 40.024 38.000 -0.066 0.000 1.288 97 I HN 0.686 nan 8.210 nan 0.000 0.444 98 T N 2.218 116.774 114.554 0.004 0.000 2.907 98 T HA 0.586 4.937 4.350 0.000 0.000 0.292 98 T C -0.972 173.495 174.700 -0.389 0.000 1.043 98 T CA -0.759 61.236 62.100 -0.176 0.000 1.003 98 T CB 1.929 70.694 68.868 -0.172 0.000 1.084 98 T HN 0.634 nan 8.240 nan 0.000 0.483 99 C N 2.958 121.777 119.300 -0.802 0.000 2.482 99 C HA 0.910 5.370 4.460 0.000 0.000 0.317 99 C C 0.011 174.327 174.990 -1.122 0.000 1.197 99 C CA 0.188 58.443 59.018 -1.273 0.000 1.432 99 C CB 0.454 26.912 27.740 -2.136 0.000 2.062 99 C HN 1.329 nan 8.230 nan 0.000 0.471 100 T N 3.106 117.271 114.554 -0.648 0.000 2.893 100 T HA 0.657 5.008 4.350 0.000 0.000 0.291 100 T C -1.447 173.237 174.700 -0.027 0.000 1.028 100 T CA -0.353 61.554 62.100 -0.323 0.000 0.995 100 T CB 1.646 70.357 68.868 -0.262 0.000 1.051 100 T HN 0.796 nan 8.240 nan 0.000 0.470 101 Y N 2.772 123.034 120.300 -0.063 0.000 2.425 101 Y HA 0.574 5.124 4.550 0.000 0.000 0.344 101 Y C 0.751 176.560 175.900 -0.152 0.000 0.969 101 Y CA -1.191 56.865 58.100 -0.074 0.000 1.052 101 Y CB 1.536 39.929 38.460 -0.113 0.000 1.215 101 Y HN 1.058 nan 8.280 nan 0.000 0.451 102 R N 3.976 123.966 120.500 -0.851 0.000 3.184 102 R HA -0.237 4.104 4.340 0.000 0.000 0.242 102 R C 0.826 176.928 176.300 -0.330 0.000 0.907 102 R CA 1.279 56.998 56.100 -0.636 0.000 0.618 102 R CB -1.560 28.311 30.300 -0.716 0.000 1.016 102 R HN 1.576 nan 8.270 nan 0.000 0.469 103 G N -0.552 108.097 108.800 -0.252 0.000 2.184 103 G HA2 -0.365 3.595 3.960 0.000 0.000 0.264 103 G HA3 -0.365 3.595 3.960 0.000 0.000 0.264 103 G C -0.257 174.536 174.900 -0.180 0.000 0.975 103 G CA 0.790 45.779 45.100 -0.186 0.000 0.642 103 G HN 0.713 nan 8.290 nan 0.000 0.536 104 Q N -0.399 119.283 119.800 -0.196 0.000 2.285 104 Q HA 0.629 4.969 4.340 0.000 0.000 0.269 104 Q C -0.579 175.302 176.000 -0.198 0.000 1.030 104 Q CA -0.924 54.760 55.803 -0.199 0.000 0.788 104 Q CB 2.031 30.648 28.738 -0.201 0.000 1.266 104 Q HN 0.367 nan 8.270 nan 0.000 0.438 105 E N 2.947 122.995 120.200 -0.254 0.000 2.366 105 E HA 0.037 4.387 4.350 0.000 0.000 0.266 105 E C -0.651 175.840 176.600 -0.183 0.000 1.015 105 E CA -0.152 56.057 56.400 -0.317 0.000 0.906 105 E CB 0.354 29.786 29.700 -0.447 0.000 0.979 105 E HN 0.705 nan 8.360 nan 0.000 0.443 106 F N 4.517 124.376 119.950 -0.152 0.000 2.724 106 F HA 0.447 4.974 4.527 0.000 0.000 0.306 106 F C -0.116 175.805 175.800 0.202 0.000 1.100 106 F CA -0.601 57.407 58.000 0.013 0.000 1.255 106 F CB 0.479 39.402 39.000 -0.128 0.000 1.072 106 F HN 0.289 nan 8.300 nan 0.000 0.589 107 I N 0.462 120.938 120.570 -0.157 0.000 3.004 107 I HA 0.563 4.734 4.170 0.000 0.000 0.305 107 I C -1.588 174.511 176.117 -0.029 0.000 1.312 107 I CA -1.186 60.110 61.300 -0.007 0.000 0.992 107 I CB 2.299 40.257 38.000 -0.069 0.000 1.282 107 I HN 0.036 nan 8.210 nan 0.000 0.449 108 R N 4.291 124.822 120.500 0.051 0.000 2.574 108 R HA 0.753 5.093 4.340 0.000 0.000 0.288 108 R C -2.172 174.096 176.300 -0.054 0.000 1.004 108 R CA -0.428 55.687 56.100 0.026 0.000 0.895 108 R CB 2.172 32.571 30.300 0.165 0.000 1.191 108 R HN 0.328 nan 8.270 nan 0.000 0.444 109 V N 3.562 123.419 119.914 -0.095 0.000 2.445 109 V HA 0.601 4.722 4.120 0.000 0.000 0.283 109 V C 0.028 175.965 176.094 -0.262 0.000 1.014 109 V CA -0.649 61.544 62.300 -0.178 0.000 0.852 109 V CB 1.675 33.425 31.823 -0.121 0.000 1.021 109 V HN 0.882 nan 8.190 nan 0.000 0.435 110 G N 2.944 111.544 108.800 -0.334 0.000 2.400 110 G HA2 0.701 4.661 3.960 0.000 0.000 0.333 110 G HA3 0.701 4.661 3.960 0.000 0.000 0.333 110 G C -1.587 173.012 174.900 -0.502 0.000 1.143 110 G CA -0.388 44.514 45.100 -0.331 0.000 0.914 110 G HN 0.431 nan 8.290 nan 0.000 0.480 111 Y N -0.675 119.491 120.300 -0.225 0.000 2.570 111 Y HA 0.498 5.048 4.550 0.000 0.000 0.345 111 Y C -0.696 175.078 175.900 -0.211 0.000 1.014 111 Y CA -0.717 57.294 58.100 -0.148 0.000 1.063 111 Y CB 2.135 40.604 38.460 0.015 0.000 1.272 111 Y HN 0.482 nan 8.280 nan 0.000 0.477 112 Y N 0.625 121.046 120.300 0.201 0.000 2.310 112 Y HA 0.567 5.117 4.550 0.000 0.000 0.326 112 Y C -0.332 175.659 175.900 0.152 0.000 1.151 112 Y CA -0.901 57.271 58.100 0.121 0.000 1.195 112 Y CB 1.275 39.784 38.460 0.081 0.000 1.210 112 Y HN 0.176 nan 8.280 nan 0.000 0.483 113 V N 3.147 123.235 119.914 0.289 0.000 2.540 113 V HA 0.339 4.459 4.120 0.000 0.000 0.302 113 V C -0.831 175.381 176.094 0.197 0.000 1.035 113 V CA -1.106 61.343 62.300 0.248 0.000 0.873 113 V CB 1.860 33.861 31.823 0.298 0.000 0.992 113 V HN 0.699 nan 8.190 nan 0.000 0.428 114 N N 3.659 122.450 118.700 0.151 0.000 2.417 114 N HA 0.372 5.112 4.740 0.000 0.000 0.274 114 N C -0.910 174.644 175.510 0.074 0.000 0.987 114 N CA -0.364 52.743 53.050 0.094 0.000 0.912 114 N CB 1.007 39.530 38.487 0.060 0.000 1.177 114 N HN 0.649 nan 8.380 nan 0.000 0.490 115 N N 2.687 121.415 118.700 0.047 0.000 2.511 115 N HA 0.267 5.007 4.740 0.000 0.000 0.249 115 N C -1.048 174.372 175.510 -0.149 0.000 0.971 115 N CA -0.316 52.727 53.050 -0.012 0.000 0.938 115 N CB 1.485 40.001 38.487 0.048 0.000 1.131 115 N HN 0.576 nan 8.380 nan 0.000 0.505 116 E N 0.734 120.831 120.200 -0.172 0.000 2.393 116 E HA 0.411 4.761 4.350 0.000 0.000 0.273 116 E C -1.142 175.316 176.600 -0.236 0.000 0.918 116 E CA -0.586 55.684 56.400 -0.216 0.000 0.773 116 E CB 1.429 31.084 29.700 -0.075 0.000 1.275 116 E HN 0.244 nan 8.360 nan 0.000 0.451 117 Y N -0.251 120.009 120.300 -0.066 0.000 2.298 117 Y HA 0.196 4.746 4.550 0.000 0.000 0.329 117 Y C 1.783 177.659 175.900 -0.040 0.000 1.293 117 Y CA 0.273 58.334 58.100 -0.065 0.000 1.388 117 Y CB 1.122 39.537 38.460 -0.074 0.000 1.309 117 Y HN 0.629 nan 8.280 nan 0.000 0.544 118 T N -3.249 111.395 114.554 0.150 0.000 3.056 118 T HA 0.146 4.497 4.350 0.000 0.000 0.241 118 T C 0.269 175.000 174.700 0.053 0.000 1.006 118 T CA -0.195 61.949 62.100 0.073 0.000 1.115 118 T CB -0.233 68.664 68.868 0.048 0.000 0.939 118 T HN 0.482 nan 8.240 nan 0.000 0.462 119 E N 2.312 122.538 120.200 0.043 0.000 2.415 119 E HA 0.154 4.504 4.350 0.000 0.000 0.260 119 E C 0.786 177.381 176.600 -0.007 0.000 1.016 119 E CA -0.023 56.379 56.400 0.002 0.000 0.924 119 E CB 0.792 30.476 29.700 -0.026 0.000 0.961 119 E HN 0.342 nan 8.360 nan 0.000 0.459 120 T N 2.454 117.005 114.554 -0.006 0.000 2.737 120 T HA -0.269 4.081 4.350 0.000 0.000 0.269 120 T C 1.569 176.252 174.700 -0.028 0.000 1.040 120 T CA 1.327 63.422 62.100 -0.008 0.000 1.142 120 T CB -0.041 68.824 68.868 -0.006 0.000 0.861 120 T HN 0.560 nan 8.240 nan 0.000 0.456 121 E N 0.902 121.074 120.200 -0.046 0.000 2.110 121 E HA -0.120 4.230 4.350 0.000 0.000 0.193 121 E C 2.101 178.640 176.600 -0.102 0.000 0.988 121 E CA 0.890 57.252 56.400 -0.063 0.000 0.804 121 E CB -0.181 29.479 29.700 -0.066 0.000 0.745 121 E HN 0.517 nan 8.360 nan 0.000 0.458 122 L N -0.110 121.021 121.223 -0.154 0.000 2.072 122 L HA -0.075 4.265 4.340 0.000 0.000 0.205 122 L C 2.864 179.631 176.870 -0.171 0.000 1.079 122 L CA 0.902 55.558 54.840 -0.306 0.000 0.752 122 L CB -0.373 41.339 42.059 -0.577 0.000 0.906 122 L HN 0.053 nan 8.230 nan 0.000 0.436 123 R N 0.366 120.850 120.500 -0.026 0.000 2.091 123 R HA -0.167 4.173 4.340 0.000 0.000 0.238 123 R C 2.269 178.582 176.300 0.022 0.000 1.136 123 R CA 1.293 57.433 56.100 0.067 0.000 0.959 123 R CB -0.047 30.288 30.300 0.059 0.000 0.856 123 R HN 0.241 nan 8.270 nan 0.000 0.437 124 E N 0.761 120.953 120.200 -0.012 0.000 2.007 124 E HA -0.109 4.242 4.350 0.000 0.000 0.194 124 E C -0.081 176.505 176.600 -0.024 0.000 0.999 124 E CA 1.143 57.533 56.400 -0.017 0.000 0.811 124 E CB -0.292 29.393 29.700 -0.025 0.000 0.762 124 E HN 0.418 nan 8.360 nan 0.000 0.450 125 N N 2.286 120.956 118.700 -0.050 0.000 2.816 125 N HA 0.215 4.955 4.740 0.000 0.000 0.236 125 N C -2.492 172.964 175.510 -0.091 0.000 1.076 125 N CA -1.168 51.848 53.050 -0.057 0.000 0.902 125 N CB 1.357 39.808 38.487 -0.060 0.000 1.149 125 N HN 0.047 nan 8.380 nan 0.000 0.506 126 P HA 0.234 nan 4.420 nan 0.000 0.271 126 P C -2.413 174.851 177.300 -0.060 0.000 1.220 126 P CA -0.810 62.264 63.100 -0.044 0.000 0.768 126 P CB 0.177 31.931 31.700 0.091 0.000 0.848 127 P HA -0.045 nan 4.420 nan 0.000 0.267 127 P C 1.207 178.497 177.300 -0.018 0.000 1.201 127 P CA -0.066 62.990 63.100 -0.074 0.000 0.775 127 P CB 0.294 31.938 31.700 -0.093 0.000 0.854 128 V N 0.276 120.180 119.914 -0.015 0.000 2.759 128 V HA -0.097 4.023 4.120 0.000 0.000 0.256 128 V C 1.115 177.214 176.094 0.007 0.000 1.080 128 V CA 1.527 63.825 62.300 -0.003 0.000 1.101 128 V CB -0.753 31.068 31.823 -0.004 0.000 0.698 128 V HN 0.479 nan 8.190 nan 0.000 0.477 129 K N 0.691 121.098 120.400 0.011 0.000 2.394 129 K HA 0.405 4.725 4.320 0.000 0.000 0.260 129 K C -2.862 173.753 176.600 0.026 0.000 0.967 129 K CA -2.613 53.691 56.287 0.030 0.000 0.855 129 K CB 1.817 34.342 32.500 0.041 0.000 1.101 129 K HN 0.074 nan 8.250 nan 0.000 0.433 130 P HA -0.080 nan 4.420 nan 0.000 0.263 130 P C -0.643 176.590 177.300 -0.111 0.000 1.175 130 P CA 0.224 63.235 63.100 -0.149 0.000 0.761 130 P CB 0.422 31.867 31.700 -0.425 0.000 0.794 131 D N 2.642 123.024 120.400 -0.031 0.000 2.485 131 D HA 0.165 4.805 4.640 0.000 0.000 0.229 131 D C 0.383 176.636 176.300 -0.079 0.000 1.101 131 D CA -0.434 53.593 54.000 0.044 0.000 0.906 131 D CB -0.335 40.511 40.800 0.077 0.000 1.019 131 D HN 0.105 nan 8.370 nan 0.000 0.516 132 F N 1.272 121.098 119.950 -0.206 0.000 2.269 132 F HA -0.158 4.369 4.527 0.000 0.000 0.301 132 F C 2.678 178.232 175.800 -0.410 0.000 1.082 132 F CA 1.100 58.777 58.000 -0.538 0.000 1.360 132 F CB -0.417 38.041 39.000 -0.904 0.000 1.041 132 F HN 0.381 nan 8.300 nan 0.000 0.512 133 S N -0.529 115.215 115.700 0.074 0.000 2.507 133 S HA -0.100 4.371 4.470 0.000 0.000 0.235 133 S C 1.283 175.947 174.600 0.108 0.000 0.988 133 S CA 0.744 59.057 58.200 0.187 0.000 0.944 133 S CB -0.373 62.985 63.200 0.263 0.000 0.762 133 S HN 0.442 nan 8.310 nan 0.000 0.526 134 K N 0.347 120.798 120.400 0.084 0.000 2.592 134 K HA 0.404 4.724 4.320 0.000 0.000 0.203 134 K C -0.761 175.933 176.600 0.157 0.000 1.070 134 K CA -0.134 56.235 56.287 0.136 0.000 1.062 134 K CB 0.584 33.170 32.500 0.144 0.000 0.814 134 K HN 0.336 nan 8.250 nan 0.000 0.502 135 L N 1.507 122.692 121.223 -0.064 0.000 2.309 135 L HA 0.311 4.651 4.340 0.000 0.000 0.282 135 L C -0.103 176.727 176.870 -0.067 0.000 1.036 135 L CA -0.521 54.173 54.840 -0.244 0.000 0.806 135 L CB 1.609 43.360 42.059 -0.513 0.000 1.220 135 L HN 0.087 nan 8.230 nan 0.000 0.429 136 Q N 3.930 123.693 119.800 -0.062 0.000 2.282 136 Q HA 0.362 4.703 4.340 0.000 0.000 0.260 136 Q C -0.892 175.110 176.000 0.003 0.000 0.964 136 Q CA -0.798 54.998 55.803 -0.011 0.000 0.880 136 Q CB 1.906 30.641 28.738 -0.006 0.000 1.286 136 Q HN 0.498 nan 8.270 nan 0.000 0.445 137 R N 3.404 123.907 120.500 0.005 0.000 2.294 137 R HA 0.279 4.619 4.340 0.000 0.000 0.319 137 R C -1.105 175.200 176.300 0.008 0.000 0.984 137 R CA -0.115 55.995 56.100 0.017 0.000 0.861 137 R CB 0.745 31.004 30.300 -0.067 0.000 1.104 137 R HN 0.716 nan 8.270 nan 0.000 0.451 138 N N 6.147 124.877 118.700 0.050 0.000 2.623 138 N HA 0.216 4.956 4.740 0.000 0.000 0.256 138 N C -0.776 174.792 175.510 0.096 0.000 1.045 138 N CA -0.505 52.576 53.050 0.051 0.000 0.863 138 N CB 0.788 39.302 38.487 0.045 0.000 1.182 138 N HN 0.526 nan 8.380 nan 0.000 0.523 139 I N 4.313 124.938 120.570 0.092 0.000 2.421 139 I HA 0.052 4.222 4.170 0.000 0.000 0.291 139 I C 0.372 176.567 176.117 0.131 0.000 1.089 139 I CA -0.279 61.102 61.300 0.135 0.000 1.354 139 I CB 0.586 38.641 38.000 0.093 0.000 1.413 139 I HN 0.379 nan 8.210 nan 0.000 0.513 140 L N 7.109 128.452 121.223 0.200 0.000 2.382 140 L HA 0.150 4.490 4.340 0.000 0.000 0.259 140 L C 1.655 178.699 176.870 0.291 0.000 1.291 140 L CA -0.141 54.825 54.840 0.209 0.000 1.176 140 L CB 0.037 42.232 42.059 0.228 0.000 1.373 140 L HN 0.761 nan 8.230 nan 0.000 0.426 141 A N 1.274 124.228 122.820 0.224 0.000 2.015 141 A HA -0.117 4.203 4.320 0.000 0.000 0.219 141 A C 1.945 179.724 177.584 0.326 0.000 1.163 141 A CA 1.335 53.550 52.037 0.296 0.000 0.646 141 A CB -0.208 18.855 19.000 0.105 0.000 0.806 141 A HN 0.654 nan 8.150 nan 0.000 0.448 142 S N -0.393 115.431 115.700 0.206 0.000 2.994 142 S HA 0.310 4.780 4.470 0.000 0.000 0.247 142 S C 0.044 174.726 174.600 0.136 0.000 1.323 142 S CA 0.071 58.362 58.200 0.152 0.000 1.246 142 S CB -0.653 62.611 63.200 0.106 0.000 0.994 142 S HN 0.448 nan 8.310 nan 0.000 0.484 143 N N 0.831 119.624 118.700 0.156 0.000 2.861 143 N HA 0.266 5.006 4.740 0.000 0.000 0.203 143 N C -3.317 172.203 175.510 0.016 0.000 1.339 143 N CA -0.672 52.440 53.050 0.104 0.000 1.208 143 N CB 0.393 38.971 38.487 0.151 0.000 1.579 143 N HN 0.154 nan 8.380 nan 0.000 0.583 144 P HA 0.252 nan 4.420 nan 0.000 0.271 144 P C -0.652 176.482 177.300 -0.277 0.000 1.244 144 P CA 0.008 62.859 63.100 -0.415 0.000 0.793 144 P CB 0.545 32.025 31.700 -0.367 0.000 0.984 145 R N 0.563 120.850 120.500 -0.354 0.000 2.513 145 R HA 0.350 4.690 4.340 0.000 0.000 0.283 145 R C -1.157 175.019 176.300 -0.207 0.000 1.535 145 R CA -0.577 55.385 56.100 -0.230 0.000 1.315 145 R CB 0.841 30.989 30.300 -0.253 0.000 1.163 145 R HN 0.241 nan 8.270 nan 0.000 0.573 146 V N 1.738 121.560 119.914 -0.154 0.000 2.686 146 V HA 0.380 4.501 4.120 0.000 0.000 0.295 146 V C 0.462 176.480 176.094 -0.126 0.000 1.057 146 V CA 0.009 62.236 62.300 -0.121 0.000 1.012 146 V CB 1.810 33.588 31.823 -0.075 0.000 1.006 146 V HN 0.577 nan 8.190 nan 0.000 0.477 147 T N 4.997 119.463 114.554 -0.147 0.000 3.143 147 T HA 0.439 4.789 4.350 0.000 0.000 0.312 147 T C -0.379 174.097 174.700 -0.374 0.000 0.986 147 T CA -0.683 61.247 62.100 -0.283 0.000 1.024 147 T CB 1.043 69.731 68.868 -0.300 0.000 1.030 147 T HN 0.597 nan 8.240 nan 0.000 0.448 148 R N 1.619 121.894 120.500 -0.375 0.000 2.596 148 R HA 0.793 5.134 4.340 0.000 0.000 0.267 148 R C -1.092 174.910 176.300 -0.498 0.000 1.026 148 R CA -0.714 55.259 56.100 -0.212 0.000 1.087 148 R CB 1.060 31.354 30.300 -0.010 0.000 1.132 148 R HN 0.434 nan 8.270 nan 0.000 0.531 149 F N -0.595 119.422 119.950 0.112 0.000 2.569 149 F HA 0.200 4.727 4.527 0.000 0.000 0.312 149 F C -0.074 175.802 175.800 0.127 0.000 1.109 149 F CA -0.924 57.131 58.000 0.090 0.000 0.919 149 F CB 1.515 40.531 39.000 0.028 0.000 1.211 149 F HN 0.469 nan 8.300 nan 0.000 0.446 150 H N 4.416 123.611 119.070 0.208 0.000 2.767 150 H HA 0.638 5.194 4.556 0.001 0.000 0.316 150 H C -0.485 174.891 175.328 0.081 0.000 1.059 150 H CA -0.081 56.051 56.048 0.141 0.000 1.461 150 H CB 0.521 30.342 29.762 0.099 0.000 1.475 150 H HN 0.578 nan 8.280 nan 0.000 0.531 151 I N 1.278 121.608 120.570 -0.401 0.000 3.174 151 I HA 0.392 4.562 4.170 0.000 0.000 0.313 151 I C -0.932 174.881 176.117 -0.508 0.000 1.155 151 I CA -1.234 59.827 61.300 -0.399 0.000 0.977 151 I CB 2.367 40.075 38.000 -0.486 0.000 1.248 151 I HN 0.502 nan 8.210 nan 0.000 0.453 152 N N 2.075 120.575 118.700 -0.332 0.000 2.485 152 N HA 0.221 4.962 4.740 0.000 0.000 0.243 152 N C -0.445 174.976 175.510 -0.147 0.000 0.987 152 N CA -0.416 52.535 53.050 -0.165 0.000 0.940 152 N CB 0.871 39.329 38.487 -0.049 0.000 1.122 152 N HN 0.754 nan 8.380 nan 0.000 0.509 153 W N 3.535 124.822 121.300 -0.022 0.000 2.424 153 W HA 0.104 4.764 4.660 0.000 0.000 0.323 153 W C 0.840 177.424 176.519 0.107 0.000 1.175 153 W CA 0.597 57.980 57.345 0.063 0.000 1.312 153 W CB -0.045 29.357 29.460 -0.097 0.000 1.186 153 W HN 0.547 nan 8.180 nan 0.000 0.463 154 E N 0.000 120.387 120.200 0.311 0.000 2.725 154 E HA 0.000 4.350 4.350 0.000 0.000 0.291 154 E CA 0.000 56.509 56.400 0.181 0.000 0.976 154 E CB 0.000 29.818 29.700 0.197 0.000 0.812 154 E HN 0.000 nan 8.360 nan 0.000 0.440