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 1l44_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNCNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRCALI DATA SEQUENCE NMVFQMGETG VAGFTNSLEM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YKNL 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 0.000 175.804 176.300 -0.827 0.000 1.140 1 M CA 0.000 54.801 55.300 -0.831 0.000 0.988 1 M CB 0.000 31.698 32.600 -1.503 0.000 1.302 2 N N 2.260 120.594 118.700 -0.611 0.000 2.902 2 N HA 0.500 5.239 4.740 -0.001 0.000 0.268 2 N C -0.040 175.324 175.510 -0.244 0.000 1.450 2 N CA -0.886 51.991 53.050 -0.288 0.000 0.819 2 N CB 0.441 38.890 38.487 -0.065 0.000 1.540 2 N HN 0.596 nan 8.380 nan 0.000 0.545 3 I N -0.332 120.172 120.570 -0.110 0.000 2.194 3 I HA -0.098 4.071 4.170 -0.001 0.000 0.246 3 I C 1.201 177.130 176.117 -0.314 0.000 1.093 3 I CA 1.451 62.618 61.300 -0.222 0.000 1.355 3 I CB -0.606 37.211 38.000 -0.305 0.000 1.046 3 I HN 0.621 nan 8.210 nan 0.000 0.413 4 F N 0.739 120.577 119.950 -0.188 0.000 2.113 4 F HA -0.154 4.373 4.527 -0.001 0.000 0.297 4 F C 2.491 178.300 175.800 0.016 0.000 1.103 4 F CA 1.690 59.596 58.000 -0.156 0.000 1.248 4 F CB -0.631 38.242 39.000 -0.212 0.000 0.999 4 F HN 0.106 nan 8.300 nan 0.000 0.475 5 E N -0.170 120.078 120.200 0.080 0.000 2.106 5 E HA -0.237 4.113 4.350 -0.001 0.000 0.192 5 E C 2.191 178.737 176.600 -0.090 0.000 0.984 5 E CA 1.109 57.501 56.400 -0.014 0.000 0.806 5 E CB -0.246 29.370 29.700 -0.140 0.000 0.750 5 E HN 0.415 nan 8.360 nan 0.000 0.458 6 M N 0.629 120.090 119.600 -0.232 0.000 2.067 6 M HA -0.189 4.291 4.480 -0.001 0.000 0.260 6 M C 2.098 178.329 176.300 -0.116 0.000 1.069 6 M CA 1.537 56.629 55.300 -0.347 0.000 1.117 6 M CB 0.007 32.367 32.600 -0.401 0.000 1.334 6 M HN 0.130 nan 8.290 nan 0.000 0.407 7 L N -0.400 120.781 121.223 -0.070 0.000 2.141 7 L HA -0.189 4.151 4.340 -0.001 0.000 0.209 7 L C 2.577 179.441 176.870 -0.010 0.000 1.094 7 L CA 0.961 55.773 54.840 -0.045 0.000 0.763 7 L CB -0.583 41.378 42.059 -0.163 0.000 0.908 7 L HN 0.305 nan 8.230 nan 0.000 0.437 8 R N 0.797 121.338 120.500 0.068 0.000 2.120 8 R HA -0.116 4.223 4.340 -0.001 0.000 0.234 8 R C 1.953 178.249 176.300 -0.006 0.000 1.123 8 R CA 1.532 57.613 56.100 -0.032 0.000 0.975 8 R CB -0.491 29.850 30.300 0.067 0.000 0.866 8 R HN 0.303 nan 8.270 nan 0.000 0.446 9 I N 0.186 120.784 120.570 0.047 0.000 2.233 9 I HA -0.209 3.960 4.170 -0.001 0.000 0.243 9 I C 1.416 177.592 176.117 0.098 0.000 1.093 9 I CA 1.449 62.803 61.300 0.091 0.000 1.380 9 I CB -0.305 37.806 38.000 0.184 0.000 1.067 9 I HN 0.153 nan 8.210 nan 0.000 0.413 10 D N 0.451 120.933 120.400 0.136 0.000 2.178 10 D HA -0.133 4.506 4.640 -0.001 0.000 0.202 10 D C 2.061 178.416 176.300 0.091 0.000 0.974 10 D CA 1.115 55.196 54.000 0.134 0.000 0.841 10 D CB 0.002 40.915 40.800 0.188 0.000 0.953 10 D HN 0.334 nan 8.370 nan 0.000 0.478 11 E N -0.323 119.911 120.200 0.056 0.000 2.340 11 E HA 0.250 4.599 4.350 -0.001 0.000 0.198 11 E C 1.309 177.918 176.600 0.015 0.000 0.961 11 E CA 0.495 56.939 56.400 0.073 0.000 0.905 11 E CB 0.963 30.711 29.700 0.080 0.000 0.884 11 E HN 0.180 nan 8.360 nan 0.000 0.491 12 G N 1.602 110.382 108.800 -0.034 0.000 2.760 12 G HA2 -0.197 3.762 3.960 -0.001 0.000 0.246 12 G HA3 -0.197 3.762 3.960 -0.001 0.000 0.246 12 G C -1.059 173.787 174.900 -0.091 0.000 1.359 12 G CA -0.184 44.875 45.100 -0.067 0.000 0.861 12 G HN 0.158 nan 8.290 nan 0.000 0.541 13 L N -0.140 121.027 121.223 -0.093 0.000 2.409 13 L HA 0.910 5.250 4.340 -0.001 0.000 0.272 13 L C -0.076 176.751 176.870 -0.072 0.000 0.980 13 L CA -0.746 54.051 54.840 -0.071 0.000 0.826 13 L CB 1.761 43.785 42.059 -0.058 0.000 1.268 13 L HN 0.819 nan 8.230 nan 0.000 0.407 14 R N 5.366 125.854 120.500 -0.019 0.000 2.574 14 R HA 0.494 4.833 4.340 -0.001 0.000 0.288 14 R C -0.256 176.097 176.300 0.089 0.000 1.004 14 R CA -0.689 55.400 56.100 -0.017 0.000 0.895 14 R CB 1.919 32.118 30.300 -0.167 0.000 1.191 14 R HN 0.741 nan 8.270 nan 0.000 0.444 15 L N 1.269 122.530 121.223 0.063 0.000 2.607 15 L HA 0.260 4.599 4.340 -0.001 0.000 0.228 15 L C 0.300 177.221 176.870 0.084 0.000 1.123 15 L CA 0.176 55.057 54.840 0.069 0.000 0.890 15 L CB -0.053 42.029 42.059 0.038 0.000 1.103 15 L HN 0.292 nan 8.230 nan 0.000 0.468 16 K N 0.854 121.325 120.400 0.119 0.000 2.316 16 K HA 0.471 4.790 4.320 -0.001 0.000 0.251 16 K C -0.266 176.450 176.600 0.194 0.000 0.934 16 K CA -0.580 55.778 56.287 0.119 0.000 0.802 16 K CB 1.531 34.087 32.500 0.093 0.000 1.171 16 K HN -0.117 nan 8.250 nan 0.000 0.426 17 I N 5.123 125.774 120.570 0.134 0.000 2.948 17 I HA -0.057 4.113 4.170 -0.001 0.000 0.303 17 I C -0.074 176.191 176.117 0.247 0.000 1.224 17 I CA 0.633 62.011 61.300 0.131 0.000 1.442 17 I CB -0.177 37.840 38.000 0.027 0.000 1.328 17 I HN 0.657 nan 8.210 nan 0.000 0.578 18 Y N 3.938 124.340 120.300 0.169 0.000 2.644 18 Y HA 0.641 5.191 4.550 -0.001 0.000 0.338 18 Y C -1.194 174.817 175.900 0.184 0.000 1.119 18 Y CA -1.539 56.654 58.100 0.155 0.000 1.060 18 Y CB 1.017 39.531 38.460 0.090 0.000 1.294 18 Y HN 0.272 nan 8.280 nan 0.000 0.472 19 K N 2.217 122.737 120.400 0.200 0.000 2.159 19 K HA 0.221 4.540 4.320 -0.001 0.000 0.266 19 K C -0.917 175.750 176.600 0.112 0.000 0.975 19 K CA -0.878 55.407 56.287 -0.004 0.000 0.865 19 K CB 1.186 33.636 32.500 -0.084 0.000 1.087 19 K HN 0.832 nan 8.250 nan 0.000 0.446 20 D N 0.590 120.974 120.400 -0.027 0.000 2.398 20 D HA -0.069 4.570 4.640 -0.001 0.000 0.264 20 D C 1.160 177.472 176.300 0.020 0.000 1.263 20 D CA -0.205 53.846 54.000 0.085 0.000 1.037 20 D CB 0.092 40.926 40.800 0.058 0.000 1.101 20 D HN 0.572 nan 8.370 nan 0.000 0.551 21 T N -2.791 111.784 114.554 0.034 0.000 2.849 21 T HA -0.157 4.192 4.350 -0.001 0.000 0.270 21 T C 1.099 175.742 174.700 -0.095 0.000 1.066 21 T CA 1.014 63.108 62.100 -0.010 0.000 1.130 21 T CB -0.252 68.626 68.868 0.016 0.000 0.864 21 T HN 0.404 nan 8.240 nan 0.000 0.481 22 E N 0.902 120.987 120.200 -0.192 0.000 2.479 22 E HA 0.241 4.590 4.350 -0.001 0.000 0.193 22 E C 1.625 177.855 176.600 -0.617 0.000 1.049 22 E CA 0.579 56.735 56.400 -0.407 0.000 0.870 22 E CB 0.094 29.434 29.700 -0.599 0.000 0.944 22 E HN 0.762 nan 8.360 nan 0.000 0.492 23 G N 1.110 109.651 108.800 -0.431 0.000 2.132 23 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.234 23 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.234 23 G C -0.070 174.602 174.900 -0.380 0.000 0.989 23 G CA 0.040 44.919 45.100 -0.367 0.000 0.676 23 G HN 0.285 nan 8.290 nan 0.000 0.522 24 Y N -0.879 119.302 120.300 -0.199 0.000 2.335 24 Y HA 0.571 5.121 4.550 -0.002 0.000 0.323 24 Y C 0.964 176.701 175.900 -0.273 0.000 1.224 24 Y CA -1.432 56.517 58.100 -0.251 0.000 1.241 24 Y CB 0.845 39.224 38.460 -0.135 0.000 1.235 24 Y HN 0.136 nan 8.280 nan 0.000 0.492 25 Y N 1.630 121.982 120.300 0.086 0.000 2.605 25 Y HA 0.122 4.671 4.550 -0.001 0.000 0.336 25 Y C 0.312 176.123 175.900 -0.148 0.000 1.111 25 Y CA 0.090 58.157 58.100 -0.056 0.000 1.422 25 Y CB 0.296 38.743 38.460 -0.022 0.000 1.193 25 Y HN 0.516 nan 8.280 nan 0.000 0.526 26 T N 5.030 119.460 114.554 -0.206 0.000 2.901 26 T HA 0.679 5.028 4.350 -0.001 0.000 0.293 26 T C -1.115 173.370 174.700 -0.359 0.000 1.084 26 T CA -0.743 61.135 62.100 -0.370 0.000 1.008 26 T CB 2.181 70.661 68.868 -0.647 0.000 1.170 26 T HN 0.508 nan 8.240 nan 0.000 0.509 27 I N -0.268 120.285 120.570 -0.028 0.000 3.006 27 I HA 0.573 4.742 4.170 -0.001 0.000 0.306 27 I C 0.648 176.930 176.117 0.276 0.000 1.250 27 I CA 0.223 61.629 61.300 0.177 0.000 0.996 27 I CB 1.621 39.703 38.000 0.137 0.000 1.261 27 I HN 0.891 nan 8.210 nan 0.000 0.442 28 G N 5.020 113.978 108.800 0.263 0.000 2.561 28 G HA2 -0.293 3.666 3.960 -0.001 0.000 0.289 28 G HA3 -0.293 3.666 3.960 -0.001 0.000 0.289 28 G C -0.073 174.914 174.900 0.145 0.000 1.169 28 G CA 0.408 45.607 45.100 0.165 0.000 0.980 28 G HN 0.714 nan 8.290 nan 0.000 0.550 29 I N 2.666 123.267 120.570 0.051 0.000 2.318 29 I HA 0.490 4.659 4.170 -0.001 0.000 0.285 29 I C 1.386 177.597 176.117 0.157 0.000 1.127 29 I CA 0.866 62.110 61.300 -0.093 0.000 1.243 29 I CB 0.330 37.901 38.000 -0.715 0.000 1.498 29 I HN 1.787 nan 8.210 nan 0.000 0.535 30 G N 2.760 111.733 108.800 0.287 0.000 2.198 30 G HA2 -0.353 3.606 3.960 -0.001 0.000 0.260 30 G HA3 -0.353 3.606 3.960 -0.001 0.000 0.260 30 G C 0.200 175.231 174.900 0.220 0.000 1.025 30 G CA 0.024 45.331 45.100 0.345 0.000 0.769 30 G HN 0.742 nan 8.290 nan 0.000 0.507 31 H N -0.292 118.860 119.070 0.137 0.000 3.004 31 H HA 0.500 5.055 4.556 -0.001 0.000 0.267 31 H C 0.748 176.070 175.328 -0.010 0.000 1.165 31 H CA -0.736 55.343 56.048 0.052 0.000 1.450 31 H CB 0.285 30.098 29.762 0.085 0.000 1.488 31 H HN 0.384 nan 8.280 nan 0.000 0.478 32 L N 5.621 126.574 121.223 -0.450 0.000 2.513 32 L HA 0.041 4.381 4.340 -0.001 0.000 0.272 32 L C -0.107 176.586 176.870 -0.296 0.000 1.187 32 L CA 0.503 55.168 54.840 -0.291 0.000 0.895 32 L CB 0.266 42.181 42.059 -0.240 0.000 1.147 32 L HN 0.855 nan 8.230 nan 0.000 0.483 33 L N 3.084 124.253 121.223 -0.091 0.000 2.200 33 L HA 0.251 4.590 4.340 -0.001 0.000 0.200 33 L C 0.795 177.643 176.870 -0.037 0.000 1.072 33 L CA 0.661 55.496 54.840 -0.008 0.000 0.787 33 L CB -0.022 42.074 42.059 0.062 0.000 0.957 33 L HN 0.781 nan 8.230 nan 0.000 0.459 34 T N -1.726 112.806 114.554 -0.037 0.000 2.886 34 T HA 0.216 4.565 4.350 -0.001 0.000 0.330 34 T C -0.289 174.310 174.700 -0.167 0.000 1.488 34 T CA -0.626 61.433 62.100 -0.068 0.000 1.054 34 T CB 1.639 70.519 68.868 0.020 0.000 1.348 34 T HN -0.019 nan 8.240 nan 0.000 0.489 35 K N 1.127 121.337 120.400 -0.317 0.000 2.393 35 K HA 0.178 4.498 4.320 -0.001 0.000 0.193 35 K C 1.000 177.496 176.600 -0.174 0.000 1.026 35 K CA -0.024 55.893 56.287 -0.616 0.000 1.064 35 K CB 0.326 32.357 32.500 -0.781 0.000 0.833 35 K HN 0.529 nan 8.250 nan 0.000 0.521 36 S N 1.713 117.390 115.700 -0.038 0.000 2.562 36 S HA 0.091 4.560 4.470 -0.001 0.000 0.281 36 S C -1.895 172.811 174.600 0.177 0.000 1.333 36 S CA -1.211 57.024 58.200 0.059 0.000 1.052 36 S CB 0.849 64.075 63.200 0.043 0.000 0.884 36 S HN -0.118 nan 8.310 nan 0.000 0.506 37 P HA 0.082 nan 4.420 nan 0.000 0.233 37 P C 0.080 177.569 177.300 0.314 0.000 1.167 37 P CA 0.394 63.608 63.100 0.190 0.000 0.770 37 P CB 0.082 31.847 31.700 0.108 0.000 0.837 38 S N 0.258 116.098 115.700 0.234 0.000 2.439 38 S HA 0.155 4.624 4.470 -0.001 0.000 0.282 38 S C 1.062 175.663 174.600 0.002 0.000 1.170 38 S CA -0.674 57.607 58.200 0.136 0.000 1.054 38 S CB -0.050 63.184 63.200 0.056 0.000 0.956 38 S HN -0.114 nan 8.310 nan 0.000 0.490 39 L N 6.062 127.201 121.223 -0.140 0.000 2.191 39 L HA -0.012 4.327 4.340 -0.001 0.000 0.212 39 L C 1.755 178.440 176.870 -0.308 0.000 1.103 39 L CA 1.804 56.319 54.840 -0.542 0.000 0.769 39 L CB -0.643 41.233 42.059 -0.305 0.000 0.908 39 L HN 0.653 nan 8.230 nan 0.000 0.438 40 N N 0.019 118.633 118.700 -0.143 0.000 2.216 40 N HA -0.047 4.693 4.740 -0.001 0.000 0.183 40 N C 1.844 177.307 175.510 -0.078 0.000 1.017 40 N CA 1.359 54.355 53.050 -0.091 0.000 0.861 40 N CB -0.258 38.201 38.487 -0.046 0.000 0.986 40 N HN 0.510 nan 8.380 nan 0.000 0.428 41 A N 1.211 123.996 122.820 -0.057 0.000 1.902 41 A HA 0.006 4.326 4.320 -0.001 0.000 0.217 41 A C 2.379 179.931 177.584 -0.054 0.000 1.181 41 A CA 1.867 53.885 52.037 -0.032 0.000 0.623 41 A CB -0.762 18.241 19.000 0.004 0.000 0.818 41 A HN 0.303 nan 8.150 nan 0.000 0.443 42 A N -0.179 122.569 122.820 -0.119 0.000 1.883 42 A HA -0.195 4.124 4.320 -0.001 0.000 0.217 42 A C 2.107 179.620 177.584 -0.118 0.000 1.186 42 A CA 2.006 53.955 52.037 -0.148 0.000 0.624 42 A CB -0.458 18.288 19.000 -0.425 0.000 0.822 42 A HN 0.522 nan 8.150 nan 0.000 0.444 43 K N -0.451 119.865 120.400 -0.140 0.000 2.211 43 K HA -0.078 4.241 4.320 -0.001 0.000 0.203 43 K C 2.372 178.943 176.600 -0.049 0.000 1.050 43 K CA 1.229 57.463 56.287 -0.089 0.000 0.945 43 K CB -0.114 32.334 32.500 -0.087 0.000 0.732 43 K HN 0.491 nan 8.250 nan 0.000 0.451 44 S N 0.603 116.277 115.700 -0.044 0.000 2.395 44 S HA -0.087 4.383 4.470 -0.001 0.000 0.225 44 S C 1.735 176.327 174.600 -0.014 0.000 1.027 44 S CA 0.838 59.023 58.200 -0.025 0.000 0.965 44 S CB -0.012 63.174 63.200 -0.024 0.000 0.812 44 S HN 0.166 nan 8.310 nan 0.000 0.482 45 E N 1.105 121.298 120.200 -0.011 0.000 2.072 45 E HA -0.086 4.263 4.350 -0.001 0.000 0.191 45 E C 2.066 178.677 176.600 0.017 0.000 0.985 45 E CA 0.870 57.274 56.400 0.007 0.000 0.801 45 E CB -0.614 29.095 29.700 0.015 0.000 0.750 45 E HN 0.506 nan 8.360 nan 0.000 0.452 46 L N 1.831 123.059 121.223 0.008 0.000 2.046 46 L HA -0.174 4.166 4.340 -0.001 0.000 0.208 46 L C 1.491 178.360 176.870 -0.002 0.000 1.077 46 L CA 1.922 56.768 54.840 0.011 0.000 0.747 46 L CB -0.450 41.610 42.059 0.002 0.000 0.896 46 L HN -0.095 nan 8.230 nan 0.000 0.432 47 D N -0.347 120.049 120.400 -0.007 0.000 2.144 47 D HA -0.215 4.424 4.640 -0.001 0.000 0.199 47 D C 2.107 178.404 176.300 -0.005 0.000 0.984 47 D CA 1.299 55.294 54.000 -0.008 0.000 0.834 47 D CB -0.080 40.714 40.800 -0.010 0.000 0.955 47 D HN 0.436 nan 8.370 nan 0.000 0.465 48 K N 0.658 121.057 120.400 -0.002 0.000 2.026 48 K HA -0.086 4.233 4.320 -0.001 0.000 0.208 48 K C 2.021 178.622 176.600 0.002 0.000 1.048 48 K CA 1.284 57.572 56.287 0.001 0.000 0.929 48 K CB -0.045 32.458 32.500 0.005 0.000 0.713 48 K HN 0.019 nan 8.250 nan 0.000 0.439 49 A N 1.115 123.936 122.820 0.003 0.000 1.902 49 A HA -0.120 4.199 4.320 -0.001 0.000 0.217 49 A C 1.940 179.506 177.584 -0.030 0.000 1.181 49 A CA 1.337 53.367 52.037 -0.012 0.000 0.623 49 A CB -0.333 18.652 19.000 -0.025 0.000 0.818 49 A HN 0.323 nan 8.150 nan 0.000 0.443 50 I N -1.815 118.740 120.570 -0.025 0.000 3.035 50 I HA 0.133 4.302 4.170 -0.001 0.000 0.271 50 I C 1.848 177.958 176.117 -0.012 0.000 1.190 50 I CA 1.286 62.573 61.300 -0.022 0.000 1.472 50 I CB -1.338 36.651 38.000 -0.018 0.000 1.116 50 I HN 0.527 nan 8.210 nan 0.000 0.443 51 G N 2.640 111.435 108.800 -0.008 0.000 2.132 51 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.234 51 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.234 51 G C 0.422 175.319 174.900 -0.005 0.000 0.989 51 G CA 0.482 45.579 45.100 -0.005 0.000 0.676 51 G HN 0.573 nan 8.290 nan 0.000 0.522 52 R N -1.670 118.827 120.500 -0.005 0.000 2.817 52 R HA 0.605 4.944 4.340 -0.001 0.000 0.268 52 R C -1.144 175.153 176.300 -0.005 0.000 1.027 52 R CA -1.022 55.076 56.100 -0.004 0.000 0.928 52 R CB 0.435 30.733 30.300 -0.003 0.000 1.228 52 R HN -0.009 nan 8.270 nan 0.000 0.469 53 N N -0.027 118.670 118.700 -0.005 0.000 2.406 53 N HA 0.207 4.946 4.740 -0.001 0.000 0.251 53 N C -0.316 175.191 175.510 -0.005 0.000 1.069 53 N CA -0.283 52.764 53.050 -0.006 0.000 0.947 53 N CB 0.820 39.303 38.487 -0.006 0.000 1.111 53 N HN 0.530 nan 8.380 nan 0.000 0.497 54 C N 1.330 120.627 119.300 -0.006 0.000 2.791 54 C HA 0.271 4.731 4.460 -0.001 0.000 0.288 54 C C 0.964 175.951 174.990 -0.004 0.000 1.271 54 C CA -0.393 58.623 59.018 -0.003 0.000 1.726 54 C CB -1.364 26.375 27.740 -0.002 0.000 2.145 54 C HN 0.924 nan 8.230 nan 0.000 0.572 55 N N 0.358 119.052 118.700 -0.009 0.000 2.738 55 N HA -0.136 4.604 4.740 -0.001 0.000 0.249 55 N C 0.767 176.271 175.510 -0.010 0.000 1.047 55 N CA 1.344 54.388 53.050 -0.011 0.000 0.707 55 N CB -1.349 37.135 38.487 -0.006 0.000 0.937 55 N HN 0.921 nan 8.380 nan 0.000 0.545 56 G N -2.504 106.287 108.800 -0.014 0.000 2.175 56 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.265 56 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.265 56 G C 0.007 174.916 174.900 0.015 0.000 0.979 56 G CA 0.636 45.731 45.100 -0.009 0.000 0.663 56 G HN 0.936 nan 8.290 nan 0.000 0.533 57 V N 1.225 121.148 119.914 0.014 0.000 2.876 57 V HA 0.822 4.941 4.120 -0.001 0.000 0.312 57 V C 0.322 176.429 176.094 0.022 0.000 1.085 57 V CA -0.368 61.947 62.300 0.024 0.000 0.945 57 V CB 2.123 33.958 31.823 0.020 0.000 1.017 57 V HN 0.802 nan 8.190 nan 0.000 0.428 58 I N 0.413 121.000 120.570 0.028 0.000 3.074 58 I HA 0.870 5.039 4.170 -0.001 0.000 0.310 58 I C 0.080 176.210 176.117 0.023 0.000 1.153 58 I CA -0.594 60.719 61.300 0.022 0.000 0.993 58 I CB 2.577 40.591 38.000 0.024 0.000 1.237 58 I HN 0.673 nan 8.210 nan 0.000 0.443 59 T N -0.783 113.782 114.554 0.017 0.000 2.862 59 T HA 0.311 4.661 4.350 -0.001 0.000 0.276 59 T C 0.808 175.520 174.700 0.021 0.000 0.974 59 T CA -0.442 61.667 62.100 0.016 0.000 0.966 59 T CB 1.667 70.542 68.868 0.011 0.000 1.072 59 T HN 0.902 nan 8.240 nan 0.000 0.538 60 K N 0.259 120.670 120.400 0.018 0.000 2.063 60 K HA -0.201 4.118 4.320 -0.001 0.000 0.208 60 K C 1.609 178.227 176.600 0.029 0.000 1.048 60 K CA 2.097 58.397 56.287 0.022 0.000 0.928 60 K CB -0.486 32.023 32.500 0.015 0.000 0.713 60 K HN 0.698 nan 8.250 nan 0.000 0.442 61 D N 0.280 120.693 120.400 0.022 0.000 2.104 61 D HA -0.160 4.479 4.640 -0.001 0.000 0.194 61 D C 1.659 177.977 176.300 0.029 0.000 0.994 61 D CA 1.557 55.570 54.000 0.022 0.000 0.830 61 D CB 0.108 40.914 40.800 0.011 0.000 0.959 61 D HN 0.338 nan 8.370 nan 0.000 0.452 62 E N 0.092 120.306 120.200 0.023 0.000 2.077 62 E HA -0.158 4.191 4.350 -0.001 0.000 0.193 62 E C 2.124 178.744 176.600 0.032 0.000 0.989 62 E CA 0.925 57.337 56.400 0.019 0.000 0.800 62 E CB -0.099 29.606 29.700 0.009 0.000 0.746 62 E HN 0.263 nan 8.360 nan 0.000 0.452 63 A N 1.283 124.130 122.820 0.046 0.000 1.902 63 A HA -0.253 4.067 4.320 -0.001 0.000 0.217 63 A C 1.933 179.595 177.584 0.130 0.000 1.181 63 A CA 1.578 53.656 52.037 0.069 0.000 0.623 63 A CB -0.379 18.655 19.000 0.056 0.000 0.818 63 A HN 0.158 nan 8.150 nan 0.000 0.443 64 E N -0.679 119.598 120.200 0.128 0.000 2.072 64 E HA -0.168 4.181 4.350 -0.001 0.000 0.191 64 E C 2.098 178.807 176.600 0.183 0.000 0.985 64 E CA 1.283 57.798 56.400 0.191 0.000 0.801 64 E CB -0.082 29.688 29.700 0.117 0.000 0.750 64 E HN 0.660 nan 8.360 nan 0.000 0.452 65 K N 0.990 121.453 120.400 0.106 0.000 2.026 65 K HA -0.152 4.167 4.320 -0.001 0.000 0.208 65 K C 2.103 178.771 176.600 0.113 0.000 1.048 65 K CA 1.011 57.347 56.287 0.081 0.000 0.929 65 K CB -0.091 32.433 32.500 0.039 0.000 0.713 65 K HN 0.054 nan 8.250 nan 0.000 0.439 66 L N 0.251 121.529 121.223 0.093 0.000 2.043 66 L HA -0.210 4.129 4.340 -0.001 0.000 0.212 66 L C 2.441 179.484 176.870 0.288 0.000 1.075 66 L CA 1.614 56.497 54.840 0.071 0.000 0.752 66 L CB -0.511 41.485 42.059 -0.106 0.000 0.891 66 L HN 0.295 nan 8.230 nan 0.000 0.432 67 F N 0.913 120.973 119.950 0.182 0.000 2.134 67 F HA -0.282 4.244 4.527 -0.001 0.000 0.299 67 F C 2.265 178.269 175.800 0.340 0.000 1.097 67 F CA 1.639 59.816 58.000 0.295 0.000 1.264 67 F CB -0.055 39.101 39.000 0.260 0.000 1.001 67 F HN 0.179 nan 8.300 nan 0.000 0.479 68 N N -0.093 118.795 118.700 0.313 0.000 2.069 68 N HA -0.259 4.480 4.740 -0.001 0.000 0.191 68 N C 1.648 177.270 175.510 0.187 0.000 1.031 68 N CA 1.705 54.884 53.050 0.215 0.000 0.852 68 N CB -0.206 38.334 38.487 0.089 0.000 1.018 68 N HN 0.442 nan 8.380 nan 0.000 0.423 69 Q N 0.425 120.328 119.800 0.171 0.000 2.084 69 Q HA -0.154 4.186 4.340 -0.001 0.000 0.202 69 Q C 1.129 177.229 176.000 0.166 0.000 0.978 69 Q CA 1.167 57.052 55.803 0.137 0.000 0.844 69 Q CB 0.027 28.830 28.738 0.109 0.000 0.898 69 Q HN 0.390 nan 8.270 nan 0.000 0.426 70 D N -0.053 120.503 120.400 0.260 0.000 2.144 70 D HA -0.111 4.528 4.640 -0.001 0.000 0.199 70 D C 1.964 178.432 176.300 0.279 0.000 0.984 70 D CA 0.855 55.025 54.000 0.282 0.000 0.834 70 D CB -0.091 40.957 40.800 0.412 0.000 0.955 70 D HN 0.054 nan 8.370 nan 0.000 0.465 71 V N 0.958 121.008 119.914 0.226 0.000 2.358 71 V HA -0.228 3.891 4.120 -0.001 0.000 0.246 71 V C 2.110 178.211 176.094 0.012 0.000 1.047 71 V CA 1.753 64.063 62.300 0.016 0.000 1.035 71 V CB -0.456 31.057 31.823 -0.516 0.000 0.658 71 V HN 0.091 nan 8.190 nan 0.000 0.452 72 D N 0.445 120.875 120.400 0.050 0.000 2.092 72 D HA -0.185 4.454 4.640 -0.001 0.000 0.193 72 D C 2.128 178.444 176.300 0.027 0.000 0.994 72 D CA 1.701 55.726 54.000 0.042 0.000 0.828 72 D CB -0.179 40.658 40.800 0.062 0.000 0.963 72 D HN 0.366 nan 8.370 nan 0.000 0.450 73 A N 0.299 123.146 122.820 0.045 0.000 1.933 73 A HA 0.032 4.351 4.320 -0.001 0.000 0.218 73 A C 2.335 179.924 177.584 0.009 0.000 1.175 73 A CA 2.153 54.204 52.037 0.024 0.000 0.628 73 A CB -1.030 17.990 19.000 0.034 0.000 0.814 73 A HN 0.340 nan 8.150 nan 0.000 0.444 74 A N -0.416 122.425 122.820 0.035 0.000 1.858 74 A HA -0.030 4.289 4.320 -0.001 0.000 0.216 74 A C 2.237 179.804 177.584 -0.028 0.000 1.190 74 A CA 1.872 53.927 52.037 0.030 0.000 0.617 74 A CB -1.128 17.944 19.000 0.120 0.000 0.827 74 A HN 0.409 nan 8.150 nan 0.000 0.443 75 V N 0.131 120.017 119.914 -0.047 0.000 2.252 75 V HA -0.332 3.787 4.120 -0.001 0.000 0.249 75 V C 2.686 178.689 176.094 -0.152 0.000 1.056 75 V CA 2.476 64.702 62.300 -0.122 0.000 1.022 75 V CB -0.883 30.889 31.823 -0.086 0.000 0.641 75 V HN 0.530 nan 8.190 nan 0.000 0.445 76 R N -0.092 120.357 120.500 -0.085 0.000 2.091 76 R HA -0.129 4.210 4.340 -0.001 0.000 0.238 76 R C 2.484 178.739 176.300 -0.075 0.000 1.136 76 R CA 1.521 57.578 56.100 -0.072 0.000 0.959 76 R CB -0.906 29.373 30.300 -0.035 0.000 0.856 76 R HN 0.622 nan 8.270 nan 0.000 0.437 77 G N 1.193 109.956 108.800 -0.061 0.000 2.446 77 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.217 77 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.217 77 G C 1.448 176.303 174.900 -0.075 0.000 1.168 77 G CA 0.675 45.743 45.100 -0.054 0.000 0.771 77 G HN 0.174 nan 8.290 nan 0.000 0.551 78 I N 0.533 121.035 120.570 -0.112 0.000 2.208 78 I HA -0.159 4.010 4.170 -0.001 0.000 0.245 78 I C 2.616 178.639 176.117 -0.157 0.000 1.097 78 I CA 0.777 61.993 61.300 -0.140 0.000 1.363 78 I CB -0.142 37.706 38.000 -0.254 0.000 1.051 78 I HN 0.128 nan 8.210 nan 0.000 0.413 79 L N -0.189 120.914 121.223 -0.200 0.000 2.275 79 L HA -0.147 4.192 4.340 -0.001 0.000 0.215 79 L C 2.390 179.214 176.870 -0.076 0.000 1.119 79 L CA 1.106 55.853 54.840 -0.155 0.000 0.790 79 L CB -0.490 41.473 42.059 -0.159 0.000 0.919 79 L HN 0.176 nan 8.230 nan 0.000 0.443 80 R N -0.638 119.824 120.500 -0.064 0.000 2.300 80 R HA 0.067 4.406 4.340 -0.001 0.000 0.199 80 R C 0.650 176.933 176.300 -0.028 0.000 0.920 80 R CA -0.160 55.917 56.100 -0.038 0.000 1.046 80 R CB 0.106 30.386 30.300 -0.033 0.000 0.984 80 R HN 0.238 nan 8.270 nan 0.000 0.493 81 N N 0.414 119.094 118.700 -0.032 0.000 2.455 81 N HA 0.087 4.826 4.740 -0.001 0.000 0.280 81 N C 0.304 175.810 175.510 -0.007 0.000 1.055 81 N CA 0.109 53.149 53.050 -0.017 0.000 0.961 81 N CB 1.807 40.284 38.487 -0.018 0.000 1.121 81 N HN 0.007 nan 8.380 nan 0.000 0.476 82 A N 3.916 126.736 122.820 -0.001 0.000 2.066 82 A HA -0.052 4.267 4.320 -0.001 0.000 0.218 82 A C 1.846 179.437 177.584 0.011 0.000 1.157 82 A CA 1.224 53.264 52.037 0.005 0.000 0.670 82 A CB 0.038 19.041 19.000 0.005 0.000 0.804 82 A HN 0.731 nan 8.150 nan 0.000 0.453 83 K N -0.739 119.669 120.400 0.013 0.000 2.242 83 K HA 0.303 4.622 4.320 -0.001 0.000 0.200 83 K C 1.592 178.209 176.600 0.028 0.000 1.050 83 K CA 0.427 56.725 56.287 0.019 0.000 0.981 83 K CB -0.030 32.483 32.500 0.020 0.000 0.795 83 K HN 0.437 nan 8.250 nan 0.000 0.477 84 L N 0.336 121.575 121.223 0.027 0.000 2.168 84 L HA 0.027 4.366 4.340 -0.001 0.000 0.203 84 L C 2.329 179.241 176.870 0.071 0.000 1.078 84 L CA 0.726 55.593 54.840 0.044 0.000 0.780 84 L CB -0.314 41.758 42.059 0.023 0.000 0.939 84 L HN 0.091 nan 8.230 nan 0.000 0.451 85 K N 0.809 121.232 120.400 0.039 0.000 2.059 85 K HA -0.207 4.112 4.320 -0.001 0.000 0.212 85 K C -0.588 176.078 176.600 0.110 0.000 1.050 85 K CA 2.030 58.348 56.287 0.052 0.000 0.927 85 K CB -0.825 31.683 32.500 0.012 0.000 0.714 85 K HN 0.178 nan 8.250 nan 0.000 0.447 86 P HA -0.101 nan 4.420 nan 0.000 0.218 86 P C 1.475 178.829 177.300 0.090 0.000 1.149 86 P CA 0.945 64.089 63.100 0.074 0.000 0.817 86 P CB -0.005 31.721 31.700 0.044 0.000 0.785 87 V N -1.051 118.923 119.914 0.099 0.000 2.307 87 V HA -0.261 3.858 4.120 -0.001 0.000 0.245 87 V C 2.467 178.650 176.094 0.148 0.000 1.045 87 V CA 1.703 64.065 62.300 0.104 0.000 1.024 87 V CB -1.559 30.318 31.823 0.090 0.000 0.651 87 V HN -0.010 nan 8.190 nan 0.000 0.449 88 Y N 1.562 121.893 120.300 0.051 0.000 2.128 88 Y HA -0.278 4.270 4.550 -0.003 0.000 0.284 88 Y C 2.443 178.373 175.900 0.050 0.000 1.154 88 Y CA 2.181 60.314 58.100 0.055 0.000 1.149 88 Y CB -0.290 38.193 38.460 0.038 0.000 0.976 88 Y HN 0.310 nan 8.280 nan 0.000 0.505 89 D N -0.858 119.697 120.400 0.260 0.000 2.218 89 D HA -0.158 4.481 4.640 -0.001 0.000 0.204 89 D C 2.313 178.648 176.300 0.058 0.000 0.976 89 D CA 1.536 55.623 54.000 0.146 0.000 0.853 89 D CB -0.446 40.430 40.800 0.128 0.000 0.939 89 D HN 0.482 nan 8.370 nan 0.000 0.481 90 S N -0.566 115.170 115.700 0.059 0.000 2.527 90 S HA 0.029 4.498 4.470 -0.001 0.000 0.222 90 S C 0.998 175.634 174.600 0.059 0.000 0.985 90 S CA -0.166 58.065 58.200 0.052 0.000 0.921 90 S CB -0.103 63.129 63.200 0.053 0.000 0.772 90 S HN 0.081 nan 8.310 nan 0.000 0.529 91 L N 2.354 123.587 121.223 0.016 0.000 2.421 91 L HA 0.431 4.770 4.340 -0.001 0.000 0.263 91 L C 0.265 177.100 176.870 -0.060 0.000 1.122 91 L CA -0.959 53.892 54.840 0.018 0.000 0.804 91 L CB 0.613 42.653 42.059 -0.032 0.000 1.150 91 L HN 0.333 nan 8.230 nan 0.000 0.457 92 D N 0.252 120.621 120.400 -0.052 0.000 2.371 92 D HA 0.240 4.880 4.640 -0.001 0.000 0.242 92 D C 0.912 177.116 176.300 -0.159 0.000 1.218 92 D CA -0.042 53.903 54.000 -0.092 0.000 0.945 92 D CB 0.948 41.693 40.800 -0.092 0.000 1.137 92 D HN 0.552 nan 8.370 nan 0.000 0.464 93 A N 0.484 123.225 122.820 -0.131 0.000 1.908 93 A HA -0.162 4.157 4.320 -0.001 0.000 0.218 93 A C 2.140 179.619 177.584 -0.175 0.000 1.181 93 A CA 1.749 53.712 52.037 -0.123 0.000 0.627 93 A CB -1.079 17.896 19.000 -0.042 0.000 0.818 93 A HN 0.449 nan 8.150 nan 0.000 0.445 94 V N -0.223 119.526 119.914 -0.274 0.000 2.323 94 V HA -0.230 3.889 4.120 -0.001 0.000 0.244 94 V C 2.557 178.339 176.094 -0.520 0.000 1.041 94 V CA 2.091 64.075 62.300 -0.528 0.000 1.025 94 V CB -0.850 30.510 31.823 -0.772 0.000 0.656 94 V HN 0.519 nan 8.190 nan 0.000 0.451 95 R N -0.184 120.073 120.500 -0.406 0.000 2.127 95 R HA -0.140 4.199 4.340 -0.001 0.000 0.238 95 R C 2.512 178.669 176.300 -0.239 0.000 1.134 95 R CA 1.318 57.227 56.100 -0.318 0.000 0.975 95 R CB -0.363 29.833 30.300 -0.173 0.000 0.865 95 R HN 0.459 nan 8.270 nan 0.000 0.447 96 R N -0.108 120.240 120.500 -0.253 0.000 2.105 96 R HA -0.143 4.197 4.340 -0.001 0.000 0.239 96 R C 2.333 178.553 176.300 -0.134 0.000 1.135 96 R CA 1.627 57.553 56.100 -0.290 0.000 0.967 96 R CB -0.359 29.640 30.300 -0.503 0.000 0.861 96 R HN 0.280 nan 8.270 nan 0.000 0.442 97 C N -0.370 118.829 119.300 -0.169 0.000 2.435 97 C HA -0.015 4.444 4.460 -0.001 0.000 0.279 97 C C 2.832 177.714 174.990 -0.181 0.000 1.321 97 C CA 0.555 59.515 59.018 -0.098 0.000 1.752 97 C CB -0.897 26.870 27.740 0.045 0.000 1.959 97 C HN 0.587 nan 8.230 nan 0.000 0.500 98 A N 0.161 122.738 122.820 -0.405 0.000 1.902 98 A HA -0.127 4.192 4.320 -0.001 0.000 0.217 98 A C 2.037 179.392 177.584 -0.382 0.000 1.181 98 A CA 1.513 53.177 52.037 -0.622 0.000 0.623 98 A CB -0.560 17.582 19.000 -1.430 0.000 0.818 98 A HN 0.495 nan 8.150 nan 0.000 0.443 99 L N -0.084 121.066 121.223 -0.122 0.000 2.093 99 L HA -0.039 4.300 4.340 -0.001 0.000 0.208 99 L C 2.208 179.140 176.870 0.104 0.000 1.085 99 L CA 1.472 56.425 54.840 0.189 0.000 0.755 99 L CB -0.325 41.921 42.059 0.312 0.000 0.904 99 L HN 0.434 nan 8.230 nan 0.000 0.435 100 I N -0.345 120.282 120.570 0.095 0.000 2.226 100 I HA -0.315 3.854 4.170 -0.001 0.000 0.245 100 I C 2.357 178.516 176.117 0.070 0.000 1.100 100 I CA 1.364 62.715 61.300 0.083 0.000 1.374 100 I CB -0.649 37.383 38.000 0.054 0.000 1.057 100 I HN 0.444 nan 8.210 nan 0.000 0.413 101 N N 1.474 120.189 118.700 0.025 0.000 2.069 101 N HA -0.201 4.538 4.740 -0.001 0.000 0.191 101 N C 1.970 177.555 175.510 0.124 0.000 1.031 101 N CA 1.793 54.878 53.050 0.059 0.000 0.852 101 N CB -0.109 38.399 38.487 0.034 0.000 1.018 101 N HN 0.287 nan 8.380 nan 0.000 0.423 102 M N 0.015 119.639 119.600 0.039 0.000 2.108 102 M HA -0.139 4.340 4.480 -0.001 0.000 0.261 102 M C 2.208 178.473 176.300 -0.059 0.000 1.066 102 M CA 1.167 56.411 55.300 -0.093 0.000 1.107 102 M CB -0.185 32.233 32.600 -0.303 0.000 1.356 102 M HN -0.046 nan 8.290 nan 0.000 0.406 103 V N -0.320 119.596 119.914 0.003 0.000 2.515 103 V HA -0.245 3.874 4.120 -0.001 0.000 0.250 103 V C 2.062 178.206 176.094 0.082 0.000 1.058 103 V CA 1.614 63.925 62.300 0.018 0.000 1.064 103 V CB -0.781 31.056 31.823 0.023 0.000 0.675 103 V HN 0.377 nan 8.190 nan 0.000 0.461 104 F N 0.612 120.561 119.950 -0.001 0.000 2.134 104 F HA -0.211 4.315 4.527 -0.002 0.000 0.299 104 F C 2.533 178.361 175.800 0.048 0.000 1.097 104 F CA 2.274 60.294 58.000 0.033 0.000 1.264 104 F CB -0.076 38.962 39.000 0.063 0.000 1.001 104 F HN 0.101 nan 8.300 nan 0.000 0.479 105 Q N 0.010 119.974 119.800 0.275 0.000 2.049 105 Q HA -0.179 4.160 4.340 -0.001 0.000 0.198 105 Q C 2.051 178.099 176.000 0.081 0.000 0.971 105 Q CA 1.887 57.810 55.803 0.201 0.000 0.833 105 Q CB -0.079 28.815 28.738 0.261 0.000 0.896 105 Q HN 0.618 nan 8.270 nan 0.000 0.434 106 M N -1.912 117.702 119.600 0.025 0.000 2.313 106 M HA 0.349 4.828 4.480 -0.001 0.000 0.273 106 M C 0.284 176.578 176.300 -0.009 0.000 1.049 106 M CA 0.630 55.935 55.300 0.009 0.000 1.004 106 M CB 1.218 33.798 32.600 -0.034 0.000 1.461 106 M HN 0.123 nan 8.290 nan 0.000 0.514 107 G N 1.913 110.694 108.800 -0.032 0.000 2.757 107 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.686 107 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.686 107 G C -0.076 174.808 174.900 -0.026 0.000 1.452 107 G CA 0.126 45.204 45.100 -0.038 0.000 0.922 107 G HN 0.605 nan 8.290 nan 0.000 0.588 108 E N -0.279 119.907 120.200 -0.024 0.000 2.070 108 E HA -0.192 4.157 4.350 -0.001 0.000 0.197 108 E C 2.688 179.288 176.600 -0.000 0.000 1.004 108 E CA 2.195 58.585 56.400 -0.016 0.000 0.805 108 E CB -0.160 29.529 29.700 -0.018 0.000 0.744 108 E HN 0.672 nan 8.360 nan 0.000 0.451 109 T N -0.487 114.069 114.554 0.003 0.000 2.684 109 T HA -0.150 4.200 4.350 -0.001 0.000 0.267 109 T C 1.736 176.463 174.700 0.045 0.000 1.036 109 T CA 1.265 63.376 62.100 0.018 0.000 1.148 109 T CB -0.619 68.256 68.868 0.012 0.000 0.863 109 T HN 0.386 nan 8.240 nan 0.000 0.436 110 G N 0.821 109.651 108.800 0.051 0.000 2.408 110 G HA2 -0.137 3.823 3.960 -0.001 0.000 0.217 110 G HA3 -0.137 3.823 3.960 -0.001 0.000 0.217 110 G C 1.696 176.705 174.900 0.182 0.000 1.150 110 G CA 0.739 45.906 45.100 0.111 0.000 0.776 110 G HN 0.444 nan 8.290 nan 0.000 0.542 111 V N 1.540 121.474 119.914 0.034 0.000 2.427 111 V HA -0.073 4.046 4.120 -0.001 0.000 0.248 111 V C 3.288 179.437 176.094 0.092 0.000 1.051 111 V CA 1.708 63.966 62.300 -0.070 0.000 1.048 111 V CB -0.737 30.983 31.823 -0.172 0.000 0.666 111 V HN 0.449 nan 8.190 nan 0.000 0.456 112 A N 0.717 123.580 122.820 0.072 0.000 2.024 112 A HA -0.120 4.199 4.320 -0.001 0.000 0.220 112 A C 2.239 179.886 177.584 0.106 0.000 1.164 112 A CA 1.761 53.841 52.037 0.072 0.000 0.643 112 A CB -0.914 18.109 19.000 0.038 0.000 0.806 112 A HN 0.569 nan 8.150 nan 0.000 0.451 113 G N -2.114 106.779 108.800 0.155 0.000 2.848 113 G HA2 0.136 4.095 3.960 -0.001 0.000 0.208 113 G HA3 0.136 4.095 3.960 -0.001 0.000 0.208 113 G C 0.490 175.451 174.900 0.100 0.000 1.152 113 G CA -0.104 45.056 45.100 0.101 0.000 0.789 113 G HN 0.467 nan 8.290 nan 0.000 0.531 114 F N 1.820 121.751 119.950 -0.031 0.000 2.833 114 F HA 0.166 4.691 4.527 -0.003 0.000 0.327 114 F C 2.031 177.811 175.800 -0.033 0.000 1.184 114 F CA -0.557 57.424 58.000 -0.032 0.000 1.328 114 F CB -0.084 38.883 39.000 -0.056 0.000 1.440 114 F HN -0.048 nan 8.300 nan 0.000 0.569 115 T N -0.147 114.458 114.554 0.084 0.000 2.594 115 T HA -0.300 4.049 4.350 -0.001 0.000 0.266 115 T C 1.972 176.691 174.700 0.030 0.000 1.070 115 T CA 2.002 64.128 62.100 0.043 0.000 1.166 115 T CB -0.150 68.726 68.868 0.013 0.000 0.862 115 T HN 0.405 nan 8.240 nan 0.000 0.436 116 N N 0.940 119.652 118.700 0.021 0.000 2.084 116 N HA -0.037 4.702 4.740 -0.001 0.000 0.190 116 N C 2.233 177.749 175.510 0.011 0.000 1.030 116 N CA 1.223 54.277 53.050 0.007 0.000 0.849 116 N CB -0.638 37.846 38.487 -0.005 0.000 1.012 116 N HN 0.309 nan 8.380 nan 0.000 0.423 117 S N 1.562 117.290 115.700 0.047 0.000 2.368 117 S HA 0.018 4.487 4.470 -0.001 0.000 0.225 117 S C 2.180 176.762 174.600 -0.031 0.000 1.030 117 S CA 0.613 58.830 58.200 0.028 0.000 0.999 117 S CB -0.308 62.951 63.200 0.098 0.000 0.844 117 S HN 0.247 nan 8.310 nan 0.000 0.459 118 L N 1.181 122.401 121.223 -0.006 0.000 2.079 118 L HA -0.166 4.173 4.340 -0.001 0.000 0.210 118 L C 2.575 179.426 176.870 -0.033 0.000 1.081 118 L CA 1.353 56.177 54.840 -0.027 0.000 0.752 118 L CB -0.639 41.426 42.059 0.010 0.000 0.896 118 L HN 0.364 nan 8.230 nan 0.000 0.433 119 E N -0.055 120.130 120.200 -0.026 0.000 2.051 119 E HA -0.234 4.116 4.350 -0.001 0.000 0.192 119 E C 2.313 178.871 176.600 -0.070 0.000 0.991 119 E CA 1.393 57.770 56.400 -0.039 0.000 0.799 119 E CB -0.141 29.541 29.700 -0.031 0.000 0.748 119 E HN 0.436 nan 8.360 nan 0.000 0.449 120 M N 0.427 119.983 119.600 -0.073 0.000 2.108 120 M HA -0.199 4.281 4.480 -0.001 0.000 0.261 120 M C 2.281 178.487 176.300 -0.158 0.000 1.066 120 M CA 1.350 56.585 55.300 -0.109 0.000 1.107 120 M CB -0.287 32.266 32.600 -0.078 0.000 1.356 120 M HN 0.116 nan 8.290 nan 0.000 0.406 121 L N -0.485 120.669 121.223 -0.114 0.000 2.017 121 L HA -0.253 4.086 4.340 -0.001 0.000 0.208 121 L C 2.683 179.494 176.870 -0.097 0.000 1.073 121 L CA 1.492 56.289 54.840 -0.071 0.000 0.745 121 L CB -0.766 41.250 42.059 -0.072 0.000 0.894 121 L HN 0.385 nan 8.230 nan 0.000 0.432 122 Q N -0.185 119.573 119.800 -0.070 0.000 2.181 122 Q HA -0.256 4.083 4.340 -0.001 0.000 0.205 122 Q C 2.007 177.932 176.000 -0.126 0.000 0.980 122 Q CA 1.501 57.270 55.803 -0.057 0.000 0.862 122 Q CB 0.024 28.741 28.738 -0.034 0.000 0.905 122 Q HN 0.583 nan 8.270 nan 0.000 0.429 123 Q N -0.106 119.587 119.800 -0.178 0.000 2.444 123 Q HA -0.013 4.326 4.340 -0.001 0.000 0.206 123 Q C -0.403 175.361 176.000 -0.393 0.000 0.948 123 Q CA 0.171 55.842 55.803 -0.220 0.000 0.946 123 Q CB 0.313 28.942 28.738 -0.181 0.000 1.027 123 Q HN 0.191 nan 8.270 nan 0.000 0.513 124 K N 0.130 120.142 120.400 -0.648 0.000 3.129 124 K HA -0.211 4.108 4.320 -0.001 0.000 0.273 124 K C -0.591 175.223 176.600 -1.309 0.000 1.123 124 K CA 0.575 56.025 56.287 -1.394 0.000 0.800 124 K CB -1.416 30.489 32.500 -0.992 0.000 1.238 124 K HN 0.233 nan 8.250 nan 0.000 0.492 125 R N 0.511 120.554 120.500 -0.762 0.000 3.070 125 R HA 0.107 4.446 4.340 -0.001 0.000 0.252 125 R C 0.709 176.885 176.300 -0.207 0.000 1.370 125 R CA -0.407 55.438 56.100 -0.425 0.000 1.482 125 R CB -0.173 29.986 30.300 -0.236 0.000 1.220 125 R HN 0.283 nan 8.270 nan 0.000 0.622 126 W N 0.745 122.037 121.300 -0.013 0.000 2.302 126 W HA -0.240 4.420 4.660 0.000 0.000 0.320 126 W C 1.141 177.663 176.519 0.006 0.000 1.241 126 W CA 0.726 58.071 57.345 -0.000 0.000 1.264 126 W CB -0.206 29.264 29.460 0.018 0.000 1.154 126 W HN 0.367 nan 8.180 nan 0.000 0.483 127 D N 0.212 120.733 120.400 0.202 0.000 2.117 127 D HA -0.150 4.489 4.640 -0.001 0.000 0.198 127 D C 1.813 178.156 176.300 0.072 0.000 0.982 127 D CA 1.745 55.816 54.000 0.119 0.000 0.828 127 D CB -0.466 40.384 40.800 0.083 0.000 0.967 127 D HN 0.192 nan 8.370 nan 0.000 0.464 128 E N 0.510 120.732 120.200 0.037 0.000 2.106 128 E HA -0.016 4.333 4.350 -0.001 0.000 0.192 128 E C 1.997 178.609 176.600 0.020 0.000 0.984 128 E CA 1.093 57.500 56.400 0.011 0.000 0.806 128 E CB -0.263 29.425 29.700 -0.020 0.000 0.750 128 E HN 0.242 nan 8.360 nan 0.000 0.458 129 A N 1.076 123.915 122.820 0.031 0.000 1.969 129 A HA -0.033 4.286 4.320 -0.001 0.000 0.218 129 A C 2.341 179.963 177.584 0.063 0.000 1.169 129 A CA 1.600 53.653 52.037 0.027 0.000 0.635 129 A CB -0.707 18.298 19.000 0.008 0.000 0.810 129 A HN 0.282 nan 8.150 nan 0.000 0.445 130 A N -0.572 122.307 122.820 0.098 0.000 1.898 130 A HA 0.016 4.335 4.320 -0.001 0.000 0.216 130 A C 2.220 179.837 177.584 0.055 0.000 1.181 130 A CA 1.691 53.797 52.037 0.115 0.000 0.620 130 A CB -0.902 18.174 19.000 0.128 0.000 0.819 130 A HN 0.349 nan 8.150 nan 0.000 0.442 131 V N 1.195 121.125 119.914 0.027 0.000 2.295 131 V HA -0.266 3.853 4.120 -0.001 0.000 0.246 131 V C 2.526 178.610 176.094 -0.015 0.000 1.049 131 V CA 2.196 64.487 62.300 -0.015 0.000 1.024 131 V CB -0.872 30.946 31.823 -0.008 0.000 0.648 131 V HN 0.752 nan 8.190 nan 0.000 0.447 132 N N 0.077 118.789 118.700 0.019 0.000 2.142 132 N HA -0.117 4.622 4.740 -0.001 0.000 0.186 132 N C 1.886 177.455 175.510 0.099 0.000 1.023 132 N CA 1.317 54.389 53.050 0.036 0.000 0.852 132 N CB -0.057 38.450 38.487 0.035 0.000 0.998 132 N HN 0.422 nan 8.380 nan 0.000 0.424 133 L N 0.925 122.244 121.223 0.159 0.000 2.131 133 L HA -0.096 4.243 4.340 -0.001 0.000 0.210 133 L C 2.470 179.534 176.870 0.322 0.000 1.092 133 L CA 1.094 56.142 54.840 0.347 0.000 0.759 133 L CB -0.322 41.983 42.059 0.411 0.000 0.903 133 L HN 0.168 nan 8.230 nan 0.000 0.435 134 A N -0.550 122.266 122.820 -0.007 0.000 2.121 134 A HA -0.111 4.208 4.320 -0.001 0.000 0.218 134 A C 1.308 178.746 177.584 -0.243 0.000 1.154 134 A CA 0.834 52.580 52.037 -0.486 0.000 0.679 134 A CB -0.277 18.182 19.000 -0.901 0.000 0.795 134 A HN 0.276 nan 8.150 nan 0.000 0.458 135 K N 1.685 122.067 120.400 -0.030 0.000 2.518 135 K HA 0.265 4.584 4.320 -0.001 0.000 0.244 135 K C -0.698 175.946 176.600 0.073 0.000 1.232 135 K CA 0.155 56.452 56.287 0.017 0.000 1.189 135 K CB 0.008 32.506 32.500 -0.004 0.000 1.737 135 K HN 0.489 nan 8.250 nan 0.000 0.333 136 S N -1.105 114.698 115.700 0.172 0.000 2.570 136 S HA 0.287 4.757 4.470 -0.001 0.000 0.270 136 S C 0.539 175.296 174.600 0.262 0.000 1.149 136 S CA -1.167 57.157 58.200 0.207 0.000 0.837 136 S CB 2.043 65.521 63.200 0.462 0.000 1.124 136 S HN 0.474 nan 8.310 nan 0.000 0.465 137 R N -0.104 120.524 120.500 0.212 0.000 2.081 137 R HA -0.130 4.210 4.340 -0.001 0.000 0.235 137 R C 1.838 178.312 176.300 0.290 0.000 1.131 137 R CA 1.993 58.212 56.100 0.200 0.000 0.960 137 R CB -0.499 29.892 30.300 0.151 0.000 0.856 137 R HN 0.797 nan 8.270 nan 0.000 0.436 138 W N 0.814 122.243 121.300 0.216 0.000 2.301 138 W HA -0.345 4.315 4.660 0.000 0.000 0.325 138 W C 1.939 178.590 176.519 0.220 0.000 1.250 138 W CA 2.221 59.715 57.345 0.248 0.000 1.261 138 W CB -1.079 28.618 29.460 0.394 0.000 1.157 138 W HN 0.217 nan 8.180 nan 0.000 0.473 139 Y N 1.532 121.847 120.300 0.025 0.000 2.181 139 Y HA -0.251 4.298 4.550 -0.001 0.000 0.288 139 Y C 2.247 178.066 175.900 -0.135 0.000 1.146 139 Y CA 2.752 60.699 58.100 -0.254 0.000 1.164 139 Y CB -1.048 37.374 38.460 -0.063 0.000 0.982 139 Y HN 0.058 nan 8.280 nan 0.000 0.515 140 N N -0.616 118.140 118.700 0.093 0.000 2.166 140 N HA -0.191 4.548 4.740 -0.001 0.000 0.186 140 N C 1.667 177.131 175.510 -0.077 0.000 1.019 140 N CA 1.446 54.499 53.050 0.004 0.000 0.856 140 N CB -0.118 38.423 38.487 0.091 0.000 0.993 140 N HN 0.307 nan 8.380 nan 0.000 0.426 141 Q N -0.542 119.234 119.800 -0.041 0.000 2.163 141 Q HA 0.068 4.407 4.340 -0.001 0.000 0.198 141 Q C 0.513 176.455 176.000 -0.097 0.000 0.954 141 Q CA 1.087 56.865 55.803 -0.040 0.000 0.851 141 Q CB -0.104 28.654 28.738 0.033 0.000 0.928 141 Q HN 0.452 nan 8.270 nan 0.000 0.459 142 T N -1.956 112.494 114.554 -0.173 0.000 3.514 142 T HA 0.282 4.631 4.350 -0.001 0.000 0.259 142 T C -2.191 172.277 174.700 -0.388 0.000 1.466 142 T CA -1.512 60.462 62.100 -0.209 0.000 1.562 142 T CB 1.171 69.972 68.868 -0.111 0.000 0.924 142 T HN -0.050 nan 8.240 nan 0.000 0.678 143 P HA -0.163 nan 4.420 nan 0.000 0.215 143 P C 1.099 178.113 177.300 -0.476 0.000 1.153 143 P CA 1.286 63.976 63.100 -0.682 0.000 0.853 143 P CB 0.113 31.412 31.700 -0.668 0.000 0.788 144 N N -0.558 117.969 118.700 -0.290 0.000 2.142 144 N HA -0.125 4.615 4.740 -0.001 0.000 0.186 144 N C 2.206 177.607 175.510 -0.180 0.000 1.023 144 N CA 0.543 53.472 53.050 -0.202 0.000 0.852 144 N CB -0.326 38.075 38.487 -0.143 0.000 0.998 144 N HN 0.104 nan 8.380 nan 0.000 0.424 145 R N 1.307 121.709 120.500 -0.162 0.000 2.066 145 R HA -0.027 4.312 4.340 -0.001 0.000 0.232 145 R C 2.174 178.401 176.300 -0.122 0.000 1.131 145 R CA 1.316 57.367 56.100 -0.081 0.000 0.955 145 R CB -0.271 30.036 30.300 0.011 0.000 0.851 145 R HN 0.148 nan 8.270 nan 0.000 0.432 146 A N 1.548 124.130 122.820 -0.396 0.000 1.917 146 A HA -0.216 4.104 4.320 -0.001 0.000 0.219 146 A C 2.085 179.528 177.584 -0.233 0.000 1.182 146 A CA 1.873 53.461 52.037 -0.748 0.000 0.633 146 A CB -0.444 17.745 19.000 -1.351 0.000 0.819 146 A HN 0.399 nan 8.150 nan 0.000 0.448 147 K N -0.755 119.558 120.400 -0.144 0.000 2.063 147 K HA -0.150 4.169 4.320 -0.001 0.000 0.208 147 K C 2.361 178.960 176.600 -0.002 0.000 1.048 147 K CA 1.568 57.861 56.287 0.010 0.000 0.928 147 K CB -0.196 32.295 32.500 -0.015 0.000 0.713 147 K HN 0.423 nan 8.250 nan 0.000 0.442 148 R N 0.290 120.748 120.500 -0.071 0.000 2.083 148 R HA -0.129 4.210 4.340 -0.001 0.000 0.237 148 R C 2.308 178.650 176.300 0.071 0.000 1.137 148 R CA 1.550 57.572 56.100 -0.131 0.000 0.951 148 R CB -0.563 29.498 30.300 -0.399 0.000 0.851 148 R HN 0.041 nan 8.270 nan 0.000 0.434 149 V N 1.438 121.458 119.914 0.176 0.000 2.295 149 V HA -0.234 3.885 4.120 -0.001 0.000 0.246 149 V C 2.321 178.544 176.094 0.216 0.000 1.049 149 V CA 1.711 64.145 62.300 0.224 0.000 1.024 149 V CB -0.419 31.660 31.823 0.427 0.000 0.648 149 V HN 0.260 nan 8.190 nan 0.000 0.447 150 I N 0.087 120.853 120.570 0.327 0.000 2.163 150 I HA -0.277 3.893 4.170 -0.001 0.000 0.243 150 I C 2.578 178.834 176.117 0.231 0.000 1.085 150 I CA 2.018 63.538 61.300 0.367 0.000 1.347 150 I CB -0.656 37.518 38.000 0.290 0.000 1.044 150 I HN 0.310 nan 8.210 nan 0.000 0.408 151 T N -0.074 114.555 114.554 0.126 0.000 2.759 151 T HA -0.182 4.167 4.350 -0.001 0.000 0.269 151 T C 1.868 176.578 174.700 0.017 0.000 1.042 151 T CA 2.022 64.159 62.100 0.061 0.000 1.140 151 T CB -0.373 68.510 68.868 0.026 0.000 0.864 151 T HN 0.403 nan 8.240 nan 0.000 0.455 152 T N 1.296 115.849 114.554 -0.002 0.000 2.746 152 T HA -0.010 4.339 4.350 -0.001 0.000 0.267 152 T C 1.585 176.160 174.700 -0.208 0.000 1.039 152 T CA 1.085 63.094 62.100 -0.152 0.000 1.142 152 T CB -0.488 68.268 68.868 -0.187 0.000 0.866 152 T HN 0.414 nan 8.240 nan 0.000 0.444 153 F N 0.685 120.573 119.950 -0.104 0.000 2.293 153 F HA 0.104 4.631 4.527 -0.001 0.000 0.297 153 F C 2.761 178.425 175.800 -0.225 0.000 1.089 153 F CA 0.397 58.300 58.000 -0.162 0.000 1.377 153 F CB -0.028 38.978 39.000 0.010 0.000 1.051 153 F HN -0.055 nan 8.300 nan 0.000 0.511 154 R N 0.297 120.867 120.500 0.117 0.000 2.070 154 R HA -0.177 4.162 4.340 -0.001 0.000 0.233 154 R C 2.240 178.477 176.300 -0.105 0.000 1.137 154 R CA 2.258 58.400 56.100 0.069 0.000 0.945 154 R CB -0.522 29.836 30.300 0.096 0.000 0.845 154 R HN 0.325 nan 8.270 nan 0.000 0.430 155 T N -4.284 110.184 114.554 -0.143 0.000 3.037 155 T HA 0.183 4.532 4.350 -0.001 0.000 0.252 155 T C 1.315 175.834 174.700 -0.301 0.000 1.073 155 T CA 0.601 62.591 62.100 -0.184 0.000 1.091 155 T CB 0.600 69.405 68.868 -0.104 0.000 0.935 155 T HN 0.453 nan 8.240 nan 0.000 0.488 156 G N 1.665 110.231 108.800 -0.391 0.000 2.153 156 G HA2 -0.221 3.739 3.960 -0.001 0.000 0.252 156 G HA3 -0.221 3.739 3.960 -0.001 0.000 0.252 156 G C 0.255 174.923 174.900 -0.388 0.000 0.994 156 G CA 0.839 45.676 45.100 -0.438 0.000 0.698 156 G HN 1.265 nan 8.290 nan 0.000 0.521 157 T N -4.545 109.805 114.554 -0.340 0.000 2.888 157 T HA 0.588 4.937 4.350 -0.001 0.000 0.288 157 T C 0.293 174.807 174.700 -0.310 0.000 1.063 157 T CA -0.502 61.423 62.100 -0.291 0.000 1.010 157 T CB 1.351 70.159 68.868 -0.100 0.000 1.214 157 T HN 0.316 nan 8.240 nan 0.000 0.533 158 W N 0.382 121.685 121.300 0.005 0.000 3.305 158 W HA 0.269 4.928 4.660 -0.001 0.000 0.392 158 W C 0.840 177.420 176.519 0.101 0.000 1.121 158 W CA -0.580 56.804 57.345 0.065 0.000 1.909 158 W CB 0.020 29.499 29.460 0.032 0.000 1.065 158 W HN 0.725 nan 8.180 nan 0.000 0.714 159 D N 0.900 121.425 120.400 0.208 0.000 2.158 159 D HA -0.221 4.419 4.640 -0.001 0.000 0.197 159 D C 2.223 178.593 176.300 0.117 0.000 0.995 159 D CA 1.754 55.838 54.000 0.140 0.000 0.846 159 D CB -0.533 40.304 40.800 0.063 0.000 0.941 159 D HN 0.208 nan 8.370 nan 0.000 0.456 160 A N -0.542 122.340 122.820 0.102 0.000 2.121 160 A HA -0.142 4.177 4.320 -0.001 0.000 0.218 160 A C 1.354 178.799 177.584 -0.231 0.000 1.154 160 A CA 0.843 52.835 52.037 -0.076 0.000 0.679 160 A CB -0.578 18.345 19.000 -0.129 0.000 0.795 160 A HN 0.308 nan 8.150 nan 0.000 0.458 161 Y N -1.045 119.324 120.300 0.115 0.000 2.444 161 Y HA 0.185 4.734 4.550 -0.002 0.000 0.249 161 Y C 1.990 177.921 175.900 0.052 0.000 1.134 161 Y CA 0.262 58.417 58.100 0.091 0.000 1.261 161 Y CB 0.331 38.865 38.460 0.124 0.000 1.143 161 Y HN 0.169 nan 8.280 nan 0.000 0.523 162 K N 0.124 120.626 120.400 0.170 0.000 2.228 162 K HA -0.090 4.229 4.320 -0.001 0.000 0.202 162 K C 1.384 178.016 176.600 0.054 0.000 1.051 162 K CA 0.966 57.317 56.287 0.106 0.000 0.960 162 K CB -0.032 32.533 32.500 0.108 0.000 0.743 162 K HN 0.210 nan 8.250 nan 0.000 0.458 163 N N 0.473 119.195 118.700 0.036 0.000 2.061 163 N HA -0.134 4.606 4.740 -0.001 0.000 0.193 163 N C 0.315 175.829 175.510 0.007 0.000 1.030 163 N CA 0.986 54.042 53.050 0.010 0.000 0.856 163 N CB -0.119 38.361 38.487 -0.012 0.000 1.023 163 N HN -0.052 nan 8.380 nan 0.000 0.424 164 L N 0.000 121.231 121.223 0.014 0.000 2.949 164 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 164 L CA 0.000 54.849 54.840 0.016 0.000 0.813 164 L CB 0.000 42.072 42.059 0.021 0.000 0.961 164 L HN 0.000 nan 8.230 nan 0.000 0.502