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 1l60_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNCNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRCALI DATA SEQUENCE NMVFQMGETG VAAFTNSLRM 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 0.000 175.794 176.300 -0.843 0.000 1.140 1 M CA 0.000 54.762 55.300 -0.897 0.000 0.988 1 M CB 0.000 31.638 32.600 -1.603 0.000 1.302 2 N N 2.376 120.701 118.700 -0.625 0.000 2.902 2 N HA 0.510 5.249 4.740 -0.001 0.000 0.268 2 N C -0.042 175.327 175.510 -0.234 0.000 1.450 2 N CA -0.831 52.056 53.050 -0.272 0.000 0.819 2 N CB 0.396 38.849 38.487 -0.056 0.000 1.540 2 N HN 0.599 nan 8.380 nan 0.000 0.545 3 I N -0.324 120.187 120.570 -0.098 0.000 2.208 3 I HA -0.060 4.109 4.170 -0.001 0.000 0.245 3 I C 1.162 177.088 176.117 -0.318 0.000 1.097 3 I CA 1.464 62.636 61.300 -0.214 0.000 1.363 3 I CB -0.500 37.320 38.000 -0.300 0.000 1.051 3 I HN 0.601 nan 8.210 nan 0.000 0.413 4 F N 0.942 120.805 119.950 -0.145 0.000 2.102 4 F HA -0.173 4.353 4.527 -0.001 0.000 0.298 4 F C 2.487 178.320 175.800 0.056 0.000 1.105 4 F CA 1.864 59.814 58.000 -0.083 0.000 1.239 4 F CB -0.800 38.119 39.000 -0.135 0.000 0.991 4 F HN 0.110 nan 8.300 nan 0.000 0.474 5 E N -0.213 120.038 120.200 0.086 0.000 2.150 5 E HA -0.225 4.125 4.350 -0.001 0.000 0.193 5 E C 2.163 178.709 176.600 -0.091 0.000 0.985 5 E CA 1.057 57.451 56.400 -0.009 0.000 0.814 5 E CB -0.262 29.363 29.700 -0.124 0.000 0.752 5 E HN 0.439 nan 8.360 nan 0.000 0.466 6 M N 0.636 120.105 119.600 -0.219 0.000 2.099 6 M HA -0.152 4.327 4.480 -0.001 0.000 0.262 6 M C 2.062 178.288 176.300 -0.124 0.000 1.067 6 M CA 1.470 56.569 55.300 -0.336 0.000 1.124 6 M CB 0.054 32.401 32.600 -0.420 0.000 1.353 6 M HN 0.142 nan 8.290 nan 0.000 0.410 7 L N -0.232 120.940 121.223 -0.085 0.000 2.141 7 L HA -0.184 4.155 4.340 -0.001 0.000 0.209 7 L C 2.588 179.420 176.870 -0.063 0.000 1.094 7 L CA 1.019 55.806 54.840 -0.089 0.000 0.763 7 L CB -0.533 41.405 42.059 -0.201 0.000 0.908 7 L HN 0.335 nan 8.230 nan 0.000 0.437 8 R N 0.686 121.190 120.500 0.006 0.000 2.115 8 R HA -0.126 4.213 4.340 -0.001 0.000 0.230 8 R C 2.013 178.295 176.300 -0.029 0.000 1.111 8 R CA 1.456 57.510 56.100 -0.076 0.000 0.976 8 R CB -0.363 29.941 30.300 0.008 0.000 0.870 8 R HN 0.266 nan 8.270 nan 0.000 0.445 9 I N 0.399 120.989 120.570 0.033 0.000 2.202 9 I HA -0.219 3.951 4.170 -0.001 0.000 0.242 9 I C 1.408 177.577 176.117 0.087 0.000 1.091 9 I CA 1.457 62.806 61.300 0.082 0.000 1.368 9 I CB -0.223 37.891 38.000 0.190 0.000 1.058 9 I HN 0.181 nan 8.210 nan 0.000 0.410 10 D N 0.282 120.754 120.400 0.120 0.000 2.183 10 D HA -0.117 4.522 4.640 -0.001 0.000 0.203 10 D C 2.055 178.403 176.300 0.079 0.000 0.969 10 D CA 1.010 55.081 54.000 0.120 0.000 0.842 10 D CB 0.004 40.908 40.800 0.174 0.000 0.957 10 D HN 0.335 nan 8.370 nan 0.000 0.484 11 E N -0.086 120.138 120.200 0.040 0.000 2.340 11 E HA 0.222 4.571 4.350 -0.001 0.000 0.198 11 E C 1.373 177.979 176.600 0.010 0.000 0.961 11 E CA 0.510 56.944 56.400 0.057 0.000 0.905 11 E CB 0.730 30.460 29.700 0.051 0.000 0.884 11 E HN 0.179 nan 8.360 nan 0.000 0.491 12 G N 1.557 110.332 108.800 -0.042 0.000 2.741 12 G HA2 -0.211 3.748 3.960 -0.001 0.000 0.222 12 G HA3 -0.211 3.748 3.960 -0.001 0.000 0.222 12 G C -0.967 173.877 174.900 -0.094 0.000 1.364 12 G CA -0.119 44.939 45.100 -0.071 0.000 0.866 12 G HN 0.186 nan 8.290 nan 0.000 0.555 13 L N -0.285 120.880 121.223 -0.097 0.000 2.439 13 L HA 0.879 5.218 4.340 -0.001 0.000 0.270 13 L C -0.174 176.647 176.870 -0.082 0.000 0.972 13 L CA -0.655 54.139 54.840 -0.076 0.000 0.836 13 L CB 1.809 43.829 42.059 -0.065 0.000 1.255 13 L HN 0.814 nan 8.230 nan 0.000 0.404 14 R N 5.206 125.681 120.500 -0.042 0.000 2.575 14 R HA 0.507 4.846 4.340 -0.001 0.000 0.293 14 R C -0.081 176.264 176.300 0.076 0.000 0.983 14 R CA -0.674 55.399 56.100 -0.046 0.000 0.887 14 R CB 1.883 32.024 30.300 -0.265 0.000 1.184 14 R HN 0.731 nan 8.270 nan 0.000 0.445 15 L N 1.562 122.818 121.223 0.054 0.000 2.607 15 L HA 0.223 4.562 4.340 -0.001 0.000 0.228 15 L C 0.344 177.265 176.870 0.085 0.000 1.123 15 L CA 0.288 55.168 54.840 0.067 0.000 0.890 15 L CB -0.100 41.981 42.059 0.036 0.000 1.103 15 L HN 0.319 nan 8.230 nan 0.000 0.468 16 K N 0.699 121.170 120.400 0.118 0.000 2.375 16 K HA 0.457 4.777 4.320 -0.001 0.000 0.249 16 K C -0.350 176.373 176.600 0.205 0.000 0.942 16 K CA -0.579 55.781 56.287 0.122 0.000 0.806 16 K CB 1.584 34.138 32.500 0.090 0.000 1.227 16 K HN -0.119 nan 8.250 nan 0.000 0.430 17 I N 5.270 125.929 120.570 0.148 0.000 2.826 17 I HA -0.033 4.137 4.170 -0.001 0.000 0.295 17 I C -0.142 176.134 176.117 0.264 0.000 1.213 17 I CA 0.595 61.986 61.300 0.151 0.000 1.436 17 I CB -0.190 37.835 38.000 0.041 0.000 1.348 17 I HN 0.653 nan 8.210 nan 0.000 0.570 18 Y N 4.478 124.879 120.300 0.169 0.000 2.669 18 Y HA 0.650 5.199 4.550 -0.001 0.000 0.335 18 Y C -1.140 174.867 175.900 0.178 0.000 1.116 18 Y CA -1.540 56.653 58.100 0.155 0.000 1.081 18 Y CB 1.015 39.529 38.460 0.091 0.000 1.297 18 Y HN 0.251 nan 8.280 nan 0.000 0.484 19 K N 2.233 122.727 120.400 0.157 0.000 2.185 19 K HA 0.198 4.518 4.320 -0.001 0.000 0.269 19 K C -0.869 175.784 176.600 0.090 0.000 0.987 19 K CA -0.850 55.416 56.287 -0.035 0.000 0.865 19 K CB 1.199 33.645 32.500 -0.090 0.000 1.090 19 K HN 0.840 nan 8.250 nan 0.000 0.450 20 D N 0.764 121.145 120.400 -0.033 0.000 2.398 20 D HA -0.071 4.568 4.640 -0.001 0.000 0.264 20 D C 1.108 177.432 176.300 0.041 0.000 1.263 20 D CA -0.085 53.972 54.000 0.094 0.000 1.037 20 D CB 0.090 40.929 40.800 0.065 0.000 1.101 20 D HN 0.563 nan 8.370 nan 0.000 0.551 21 T N -3.006 111.580 114.554 0.053 0.000 2.962 21 T HA -0.105 4.244 4.350 -0.001 0.000 0.270 21 T C 1.114 175.766 174.700 -0.080 0.000 1.088 21 T CA 0.814 62.917 62.100 0.005 0.000 1.127 21 T CB -0.206 68.680 68.868 0.030 0.000 0.883 21 T HN 0.384 nan 8.240 nan 0.000 0.493 22 E N 0.996 121.099 120.200 -0.162 0.000 2.489 22 E HA 0.229 4.578 4.350 -0.001 0.000 0.193 22 E C 1.587 177.822 176.600 -0.608 0.000 1.057 22 E CA 0.550 56.728 56.400 -0.369 0.000 0.866 22 E CB 0.046 29.473 29.700 -0.455 0.000 0.916 22 E HN 0.755 nan 8.360 nan 0.000 0.500 23 G N 1.124 109.668 108.800 -0.427 0.000 2.132 23 G HA2 -0.281 3.678 3.960 -0.001 0.000 0.234 23 G HA3 -0.281 3.678 3.960 -0.001 0.000 0.234 23 G C -0.114 174.533 174.900 -0.422 0.000 0.989 23 G CA 0.011 44.882 45.100 -0.382 0.000 0.676 23 G HN 0.287 nan 8.290 nan 0.000 0.522 24 Y N -0.796 119.392 120.300 -0.186 0.000 2.352 24 Y HA 0.563 5.112 4.550 -0.001 0.000 0.326 24 Y C 0.981 176.732 175.900 -0.248 0.000 1.166 24 Y CA -1.399 56.566 58.100 -0.225 0.000 1.182 24 Y CB 0.871 39.260 38.460 -0.119 0.000 1.216 24 Y HN 0.157 nan 8.280 nan 0.000 0.474 25 Y N 1.814 122.161 120.300 0.078 0.000 2.569 25 Y HA 0.126 4.676 4.550 -0.001 0.000 0.332 25 Y C 0.384 176.197 175.900 -0.146 0.000 1.120 25 Y CA 0.286 58.351 58.100 -0.059 0.000 1.416 25 Y CB 0.396 38.843 38.460 -0.022 0.000 1.210 25 Y HN 0.533 nan 8.280 nan 0.000 0.528 26 T N 4.858 119.312 114.554 -0.167 0.000 2.883 26 T HA 0.671 5.021 4.350 -0.001 0.000 0.296 26 T C -1.258 173.246 174.700 -0.327 0.000 1.117 26 T CA -0.735 61.164 62.100 -0.335 0.000 1.006 26 T CB 2.169 70.683 68.868 -0.590 0.000 1.191 26 T HN 0.522 nan 8.240 nan 0.000 0.508 27 I N -0.365 120.195 120.570 -0.018 0.000 3.093 27 I HA 0.579 4.748 4.170 -0.001 0.000 0.308 27 I C 0.546 176.840 176.117 0.295 0.000 1.303 27 I CA 0.293 61.711 61.300 0.197 0.000 0.975 27 I CB 1.644 39.734 38.000 0.150 0.000 1.286 27 I HN 0.926 nan 8.210 nan 0.000 0.459 28 G N 4.595 113.556 108.800 0.268 0.000 2.556 28 G HA2 -0.284 3.675 3.960 -0.001 0.000 0.283 28 G HA3 -0.284 3.675 3.960 -0.001 0.000 0.283 28 G C -0.119 174.876 174.900 0.158 0.000 1.177 28 G CA 0.321 45.525 45.100 0.174 0.000 0.978 28 G HN 0.733 nan 8.290 nan 0.000 0.554 29 I N 2.739 123.354 120.570 0.075 0.000 2.234 29 I HA 0.471 4.641 4.170 -0.001 0.000 0.287 29 I C 1.427 177.654 176.117 0.184 0.000 1.131 29 I CA 0.959 62.219 61.300 -0.067 0.000 1.335 29 I CB 0.177 37.793 38.000 -0.640 0.000 1.511 29 I HN 1.803 nan 8.210 nan 0.000 0.588 30 G N 2.700 111.684 108.800 0.307 0.000 2.198 30 G HA2 -0.349 3.610 3.960 -0.001 0.000 0.260 30 G HA3 -0.349 3.610 3.960 -0.001 0.000 0.260 30 G C 0.177 175.238 174.900 0.268 0.000 1.025 30 G CA -0.025 45.297 45.100 0.370 0.000 0.769 30 G HN 0.730 nan 8.290 nan 0.000 0.507 31 H N -0.227 118.934 119.070 0.152 0.000 2.911 31 H HA 0.524 5.079 4.556 -0.001 0.000 0.273 31 H C 0.771 176.098 175.328 -0.003 0.000 1.157 31 H CA -0.826 55.258 56.048 0.060 0.000 1.402 31 H CB 0.293 30.108 29.762 0.088 0.000 1.463 31 H HN 0.363 nan 8.280 nan 0.000 0.475 32 L N 5.366 126.348 121.223 -0.402 0.000 2.540 32 L HA -0.009 4.330 4.340 -0.001 0.000 0.276 32 L C -0.070 176.595 176.870 -0.341 0.000 1.212 32 L CA 0.631 55.291 54.840 -0.300 0.000 0.893 32 L CB 0.256 42.163 42.059 -0.253 0.000 1.138 32 L HN 0.869 nan 8.230 nan 0.000 0.491 33 L N 2.920 124.068 121.223 -0.125 0.000 2.286 33 L HA 0.266 4.605 4.340 -0.001 0.000 0.203 33 L C 0.762 177.600 176.870 -0.054 0.000 1.068 33 L CA 0.692 55.506 54.840 -0.043 0.000 0.811 33 L CB 0.054 42.140 42.059 0.045 0.000 0.989 33 L HN 0.795 nan 8.230 nan 0.000 0.467 34 T N -1.689 112.839 114.554 -0.045 0.000 2.893 34 T HA 0.204 4.553 4.350 -0.001 0.000 0.337 34 T C -0.537 174.078 174.700 -0.142 0.000 1.587 34 T CA -0.646 61.413 62.100 -0.069 0.000 1.066 34 T CB 1.446 70.320 68.868 0.010 0.000 1.414 34 T HN 0.002 nan 8.240 nan 0.000 0.488 35 K N 1.242 121.478 120.400 -0.274 0.000 2.404 35 K HA 0.200 4.519 4.320 -0.001 0.000 0.194 35 K C 0.899 177.431 176.600 -0.113 0.000 1.023 35 K CA -0.130 55.850 56.287 -0.511 0.000 1.094 35 K CB 0.422 32.478 32.500 -0.741 0.000 0.841 35 K HN 0.462 nan 8.250 nan 0.000 0.523 36 S N 1.856 117.554 115.700 -0.003 0.000 2.576 36 S HA 0.130 4.600 4.470 -0.001 0.000 0.276 36 S C -1.822 172.887 174.600 0.182 0.000 1.339 36 S CA -1.323 56.923 58.200 0.076 0.000 1.039 36 S CB 0.855 64.091 63.200 0.060 0.000 0.902 36 S HN -0.098 nan 8.310 nan 0.000 0.516 37 P HA 0.091 nan 4.420 nan 0.000 0.233 37 P C 0.113 177.595 177.300 0.303 0.000 1.167 37 P CA 0.293 63.502 63.100 0.182 0.000 0.770 37 P CB 0.031 31.793 31.700 0.103 0.000 0.837 38 S N 0.356 116.191 115.700 0.225 0.000 2.474 38 S HA 0.143 4.613 4.470 -0.001 0.000 0.276 38 S C 1.062 175.688 174.600 0.044 0.000 1.227 38 S CA -0.649 57.637 58.200 0.143 0.000 1.050 38 S CB -0.053 63.183 63.200 0.060 0.000 0.939 38 S HN -0.106 nan 8.310 nan 0.000 0.490 39 L N 6.053 127.228 121.223 -0.080 0.000 2.275 39 L HA 0.051 4.390 4.340 -0.001 0.000 0.215 39 L C 1.765 178.464 176.870 -0.285 0.000 1.119 39 L CA 1.669 56.216 54.840 -0.488 0.000 0.790 39 L CB -0.555 41.321 42.059 -0.305 0.000 0.919 39 L HN 0.643 nan 8.230 nan 0.000 0.443 40 N N 0.094 118.717 118.700 -0.128 0.000 2.171 40 N HA -0.051 4.688 4.740 -0.001 0.000 0.184 40 N C 1.850 177.313 175.510 -0.078 0.000 1.021 40 N CA 1.342 54.340 53.050 -0.086 0.000 0.854 40 N CB -0.216 38.246 38.487 -0.042 0.000 0.994 40 N HN 0.501 nan 8.380 nan 0.000 0.426 41 A N 1.178 123.963 122.820 -0.058 0.000 1.902 41 A HA -0.018 4.301 4.320 -0.001 0.000 0.217 41 A C 2.366 179.916 177.584 -0.057 0.000 1.181 41 A CA 1.917 53.934 52.037 -0.034 0.000 0.623 41 A CB -0.723 18.278 19.000 0.001 0.000 0.818 41 A HN 0.315 nan 8.150 nan 0.000 0.443 42 A N -0.216 122.530 122.820 -0.123 0.000 1.902 42 A HA -0.159 4.160 4.320 -0.001 0.000 0.217 42 A C 2.103 179.615 177.584 -0.119 0.000 1.181 42 A CA 1.883 53.830 52.037 -0.150 0.000 0.623 42 A CB -0.428 18.326 19.000 -0.410 0.000 0.818 42 A HN 0.531 nan 8.150 nan 0.000 0.443 43 K N -0.176 120.139 120.400 -0.142 0.000 2.097 43 K HA -0.110 4.210 4.320 -0.001 0.000 0.206 43 K C 2.441 179.012 176.600 -0.049 0.000 1.049 43 K CA 1.401 57.635 56.287 -0.089 0.000 0.933 43 K CB -0.167 32.282 32.500 -0.085 0.000 0.717 43 K HN 0.528 nan 8.250 nan 0.000 0.442 44 S N 0.915 116.587 115.700 -0.046 0.000 2.368 44 S HA -0.134 4.335 4.470 -0.001 0.000 0.224 44 S C 1.834 176.426 174.600 -0.013 0.000 1.029 44 S CA 0.979 59.164 58.200 -0.025 0.000 0.988 44 S CB -0.085 63.101 63.200 -0.023 0.000 0.838 44 S HN 0.160 nan 8.310 nan 0.000 0.462 45 E N 0.975 121.168 120.200 -0.011 0.000 2.077 45 E HA -0.103 4.246 4.350 -0.001 0.000 0.193 45 E C 2.075 178.690 176.600 0.025 0.000 0.989 45 E CA 1.013 57.419 56.400 0.010 0.000 0.800 45 E CB -0.647 29.060 29.700 0.013 0.000 0.746 45 E HN 0.525 nan 8.360 nan 0.000 0.452 46 L N 1.830 123.062 121.223 0.015 0.000 2.042 46 L HA -0.178 4.161 4.340 -0.001 0.000 0.210 46 L C 1.539 178.413 176.870 0.007 0.000 1.076 46 L CA 1.942 56.794 54.840 0.021 0.000 0.749 46 L CB -0.446 41.619 42.059 0.009 0.000 0.893 46 L HN -0.083 nan 8.230 nan 0.000 0.432 47 D N -0.531 119.868 120.400 -0.001 0.000 2.178 47 D HA -0.192 4.447 4.640 -0.001 0.000 0.202 47 D C 2.111 178.410 176.300 -0.001 0.000 0.974 47 D CA 1.098 55.096 54.000 -0.003 0.000 0.841 47 D CB -0.025 40.770 40.800 -0.007 0.000 0.953 47 D HN 0.415 nan 8.370 nan 0.000 0.478 48 K N 0.748 121.149 120.400 0.003 0.000 2.057 48 K HA -0.092 4.227 4.320 -0.001 0.000 0.207 48 K C 1.990 178.594 176.600 0.007 0.000 1.049 48 K CA 1.259 57.549 56.287 0.005 0.000 0.931 48 K CB -0.002 32.503 32.500 0.009 0.000 0.714 48 K HN 0.006 nan 8.250 nan 0.000 0.440 49 A N 1.009 123.836 122.820 0.011 0.000 1.933 49 A HA -0.104 4.215 4.320 -0.001 0.000 0.218 49 A C 1.913 179.483 177.584 -0.024 0.000 1.175 49 A CA 1.252 53.288 52.037 -0.002 0.000 0.628 49 A CB -0.289 18.710 19.000 -0.001 0.000 0.814 49 A HN 0.308 nan 8.150 nan 0.000 0.444 50 I N -1.892 118.667 120.570 -0.019 0.000 3.265 50 I HA 0.142 4.311 4.170 -0.001 0.000 0.282 50 I C 1.755 177.866 176.117 -0.009 0.000 1.207 50 I CA 1.321 62.611 61.300 -0.018 0.000 1.449 50 I CB -1.306 36.685 38.000 -0.015 0.000 1.121 50 I HN 0.510 nan 8.210 nan 0.000 0.442 51 G N 2.951 111.747 108.800 -0.006 0.000 2.137 51 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.237 51 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.237 51 G C 0.360 175.258 174.900 -0.003 0.000 1.002 51 G CA 0.487 45.585 45.100 -0.004 0.000 0.702 51 G HN 0.603 nan 8.290 nan 0.000 0.515 52 R N -1.833 118.665 120.500 -0.003 0.000 2.752 52 R HA 0.548 4.887 4.340 -0.001 0.000 0.271 52 R C -1.134 175.164 176.300 -0.003 0.000 1.026 52 R CA -0.951 55.147 56.100 -0.003 0.000 0.901 52 R CB 0.281 30.579 30.300 -0.002 0.000 1.243 52 R HN 0.001 nan 8.270 nan 0.000 0.463 53 N N 0.117 118.815 118.700 -0.003 0.000 2.402 53 N HA 0.184 4.923 4.740 -0.001 0.000 0.252 53 N C -0.206 175.302 175.510 -0.003 0.000 1.118 53 N CA -0.247 52.801 53.050 -0.004 0.000 0.945 53 N CB 0.674 39.159 38.487 -0.004 0.000 1.147 53 N HN 0.526 nan 8.380 nan 0.000 0.495 54 C N 1.502 120.800 119.300 -0.004 0.000 2.674 54 C HA 0.259 4.719 4.460 -0.001 0.000 0.276 54 C C 1.027 176.016 174.990 -0.001 0.000 1.300 54 C CA -0.432 58.586 59.018 -0.001 0.000 1.732 54 C CB -1.486 26.255 27.740 0.002 0.000 2.076 54 C HN 0.948 nan 8.230 nan 0.000 0.548 55 N N 0.340 119.036 118.700 -0.007 0.000 2.738 55 N HA -0.128 4.612 4.740 -0.001 0.000 0.249 55 N C 0.747 176.254 175.510 -0.006 0.000 1.047 55 N CA 1.349 54.394 53.050 -0.008 0.000 0.707 55 N CB -1.332 37.153 38.487 -0.004 0.000 0.937 55 N HN 0.930 nan 8.380 nan 0.000 0.545 56 G N -2.458 106.336 108.800 -0.010 0.000 2.175 56 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.265 56 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.265 56 G C -0.023 174.890 174.900 0.020 0.000 0.979 56 G CA 0.590 45.687 45.100 -0.005 0.000 0.663 56 G HN 0.995 nan 8.290 nan 0.000 0.533 57 V N 1.454 121.380 119.914 0.019 0.000 2.709 57 V HA 0.788 4.907 4.120 -0.001 0.000 0.308 57 V C 0.396 176.505 176.094 0.024 0.000 1.062 57 V CA -0.428 61.889 62.300 0.028 0.000 0.901 57 V CB 2.038 33.874 31.823 0.022 0.000 1.003 57 V HN 0.730 nan 8.190 nan 0.000 0.425 58 I N 0.768 121.357 120.570 0.031 0.000 3.108 58 I HA 0.896 5.065 4.170 -0.001 0.000 0.312 58 I C 0.182 176.313 176.117 0.024 0.000 1.095 58 I CA -0.590 60.725 61.300 0.025 0.000 1.000 58 I CB 2.575 40.591 38.000 0.027 0.000 1.229 58 I HN 0.672 nan 8.210 nan 0.000 0.454 59 T N -0.853 113.712 114.554 0.019 0.000 2.862 59 T HA 0.329 4.678 4.350 -0.001 0.000 0.276 59 T C 0.778 175.490 174.700 0.021 0.000 0.974 59 T CA -0.504 61.606 62.100 0.017 0.000 0.966 59 T CB 1.818 70.693 68.868 0.012 0.000 1.072 59 T HN 0.875 nan 8.240 nan 0.000 0.538 60 K N 0.303 120.714 120.400 0.018 0.000 2.032 60 K HA -0.194 4.126 4.320 -0.001 0.000 0.209 60 K C 1.675 178.292 176.600 0.028 0.000 1.048 60 K CA 2.191 58.490 56.287 0.020 0.000 0.927 60 K CB -0.494 32.014 32.500 0.014 0.000 0.712 60 K HN 0.707 nan 8.250 nan 0.000 0.441 61 D N 0.149 120.562 120.400 0.021 0.000 2.123 61 D HA -0.158 4.481 4.640 -0.001 0.000 0.196 61 D C 1.670 177.986 176.300 0.028 0.000 0.992 61 D CA 1.511 55.523 54.000 0.021 0.000 0.833 61 D CB 0.103 40.910 40.800 0.011 0.000 0.954 61 D HN 0.336 nan 8.370 nan 0.000 0.455 62 E N 0.078 120.291 120.200 0.022 0.000 2.106 62 E HA -0.134 4.215 4.350 -0.001 0.000 0.192 62 E C 2.126 178.745 176.600 0.030 0.000 0.984 62 E CA 0.871 57.282 56.400 0.018 0.000 0.806 62 E CB -0.081 29.625 29.700 0.010 0.000 0.750 62 E HN 0.260 nan 8.360 nan 0.000 0.458 63 A N 1.314 124.161 122.820 0.045 0.000 1.902 63 A HA -0.238 4.081 4.320 -0.001 0.000 0.217 63 A C 1.918 179.576 177.584 0.124 0.000 1.181 63 A CA 1.495 53.573 52.037 0.068 0.000 0.623 63 A CB -0.366 18.667 19.000 0.055 0.000 0.818 63 A HN 0.143 nan 8.150 nan 0.000 0.443 64 E N -0.657 119.617 120.200 0.123 0.000 2.150 64 E HA -0.162 4.188 4.350 -0.001 0.000 0.193 64 E C 2.050 178.763 176.600 0.188 0.000 0.985 64 E CA 1.205 57.724 56.400 0.197 0.000 0.814 64 E CB -0.053 29.724 29.700 0.128 0.000 0.752 64 E HN 0.670 nan 8.360 nan 0.000 0.466 65 K N 0.922 121.386 120.400 0.107 0.000 2.025 65 K HA -0.141 4.178 4.320 -0.001 0.000 0.207 65 K C 2.066 178.725 176.600 0.098 0.000 1.049 65 K CA 0.913 57.246 56.287 0.076 0.000 0.933 65 K CB -0.056 32.464 32.500 0.033 0.000 0.714 65 K HN 0.064 nan 8.250 nan 0.000 0.438 66 L N 0.322 121.590 121.223 0.074 0.000 2.013 66 L HA -0.216 4.123 4.340 -0.001 0.000 0.212 66 L C 2.450 179.465 176.870 0.242 0.000 1.073 66 L CA 1.686 56.543 54.840 0.028 0.000 0.753 66 L CB -0.539 41.428 42.059 -0.153 0.000 0.890 66 L HN 0.285 nan 8.230 nan 0.000 0.432 67 F N 1.027 121.068 119.950 0.153 0.000 2.095 67 F HA -0.304 4.222 4.527 -0.001 0.000 0.298 67 F C 2.262 178.254 175.800 0.320 0.000 1.104 67 F CA 1.896 60.060 58.000 0.273 0.000 1.232 67 F CB -0.114 39.036 39.000 0.251 0.000 0.987 67 F HN 0.168 nan 8.300 nan 0.000 0.475 68 N N -0.144 118.706 118.700 0.250 0.000 2.104 68 N HA -0.255 4.485 4.740 -0.001 0.000 0.190 68 N C 1.646 177.246 175.510 0.150 0.000 1.024 68 N CA 1.644 54.791 53.050 0.162 0.000 0.853 68 N CB -0.224 38.294 38.487 0.053 0.000 1.008 68 N HN 0.474 nan 8.380 nan 0.000 0.424 69 Q N 0.374 120.258 119.800 0.140 0.000 2.084 69 Q HA -0.142 4.197 4.340 -0.001 0.000 0.202 69 Q C 1.067 177.148 176.000 0.135 0.000 0.978 69 Q CA 1.127 56.998 55.803 0.112 0.000 0.844 69 Q CB 0.056 28.846 28.738 0.086 0.000 0.898 69 Q HN 0.403 nan 8.270 nan 0.000 0.426 70 D N -0.126 120.403 120.400 0.216 0.000 2.144 70 D HA -0.102 4.537 4.640 -0.001 0.000 0.200 70 D C 1.948 178.382 176.300 0.224 0.000 0.978 70 D CA 0.772 54.907 54.000 0.225 0.000 0.833 70 D CB -0.043 40.950 40.800 0.322 0.000 0.961 70 D HN 0.049 nan 8.370 nan 0.000 0.470 71 V N 0.984 121.009 119.914 0.184 0.000 2.307 71 V HA -0.216 3.903 4.120 -0.001 0.000 0.245 71 V C 2.140 178.237 176.094 0.006 0.000 1.045 71 V CA 1.746 64.047 62.300 0.003 0.000 1.024 71 V CB -0.416 31.121 31.823 -0.477 0.000 0.651 71 V HN 0.074 nan 8.190 nan 0.000 0.449 72 D N 0.407 120.833 120.400 0.043 0.000 2.104 72 D HA -0.176 4.464 4.640 -0.001 0.000 0.194 72 D C 2.119 178.430 176.300 0.018 0.000 0.994 72 D CA 1.732 55.754 54.000 0.037 0.000 0.830 72 D CB -0.186 40.648 40.800 0.058 0.000 0.959 72 D HN 0.358 nan 8.370 nan 0.000 0.452 73 A N 0.344 123.182 122.820 0.032 0.000 1.933 73 A HA 0.035 4.355 4.320 -0.001 0.000 0.218 73 A C 2.350 179.931 177.584 -0.006 0.000 1.175 73 A CA 2.224 54.268 52.037 0.012 0.000 0.628 73 A CB -1.027 17.985 19.000 0.020 0.000 0.814 73 A HN 0.330 nan 8.150 nan 0.000 0.444 74 A N -0.421 122.409 122.820 0.015 0.000 1.858 74 A HA -0.042 4.277 4.320 -0.001 0.000 0.216 74 A C 2.238 179.794 177.584 -0.047 0.000 1.190 74 A CA 1.904 53.946 52.037 0.009 0.000 0.617 74 A CB -1.110 17.948 19.000 0.095 0.000 0.827 74 A HN 0.419 nan 8.150 nan 0.000 0.443 75 V N 0.045 119.921 119.914 -0.064 0.000 2.287 75 V HA -0.314 3.805 4.120 -0.001 0.000 0.248 75 V C 2.662 178.652 176.094 -0.174 0.000 1.053 75 V CA 2.422 64.634 62.300 -0.147 0.000 1.027 75 V CB -0.868 30.896 31.823 -0.098 0.000 0.646 75 V HN 0.527 nan 8.190 nan 0.000 0.447 76 R N -0.051 120.392 120.500 -0.094 0.000 2.096 76 R HA -0.108 4.231 4.340 -0.001 0.000 0.235 76 R C 2.455 178.709 176.300 -0.077 0.000 1.127 76 R CA 1.403 57.459 56.100 -0.073 0.000 0.968 76 R CB -0.768 29.510 30.300 -0.036 0.000 0.861 76 R HN 0.618 nan 8.270 nan 0.000 0.440 77 G N 0.982 109.739 108.800 -0.072 0.000 2.402 77 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.216 77 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.216 77 G C 1.433 176.282 174.900 -0.085 0.000 1.162 77 G CA 0.463 45.525 45.100 -0.064 0.000 0.777 77 G HN 0.151 nan 8.290 nan 0.000 0.539 78 I N 0.512 121.003 120.570 -0.132 0.000 2.179 78 I HA -0.145 4.024 4.170 -0.001 0.000 0.242 78 I C 2.650 178.668 176.117 -0.166 0.000 1.088 78 I CA 0.778 61.979 61.300 -0.166 0.000 1.357 78 I CB -0.159 37.652 38.000 -0.314 0.000 1.051 78 I HN 0.116 nan 8.210 nan 0.000 0.409 79 L N -0.009 121.092 121.223 -0.203 0.000 2.191 79 L HA -0.179 4.160 4.340 -0.001 0.000 0.212 79 L C 2.360 179.190 176.870 -0.066 0.000 1.103 79 L CA 1.226 55.985 54.840 -0.136 0.000 0.769 79 L CB -0.533 41.451 42.059 -0.125 0.000 0.908 79 L HN 0.207 nan 8.230 nan 0.000 0.438 80 R N -0.653 119.811 120.500 -0.060 0.000 2.300 80 R HA 0.057 4.396 4.340 -0.001 0.000 0.199 80 R C 0.608 176.891 176.300 -0.027 0.000 0.920 80 R CA -0.141 55.938 56.100 -0.035 0.000 1.046 80 R CB -0.034 30.247 30.300 -0.031 0.000 0.984 80 R HN 0.228 nan 8.270 nan 0.000 0.493 81 N N 0.561 119.242 118.700 -0.032 0.000 2.426 81 N HA 0.112 4.851 4.740 -0.001 0.000 0.275 81 N C 0.355 175.861 175.510 -0.007 0.000 1.019 81 N CA 0.051 53.090 53.050 -0.019 0.000 0.941 81 N CB 1.796 40.270 38.487 -0.022 0.000 1.123 81 N HN 0.001 nan 8.380 nan 0.000 0.486 82 A N 4.079 126.899 122.820 -0.001 0.000 2.015 82 A HA -0.089 4.230 4.320 -0.001 0.000 0.219 82 A C 1.849 179.439 177.584 0.011 0.000 1.163 82 A CA 1.343 53.383 52.037 0.005 0.000 0.646 82 A CB -0.001 19.001 19.000 0.004 0.000 0.806 82 A HN 0.716 nan 8.150 nan 0.000 0.448 83 K N -0.610 119.797 120.400 0.011 0.000 2.211 83 K HA 0.259 4.578 4.320 -0.001 0.000 0.201 83 K C 1.631 178.247 176.600 0.026 0.000 1.052 83 K CA 0.591 56.889 56.287 0.017 0.000 0.973 83 K CB -0.102 32.408 32.500 0.018 0.000 0.766 83 K HN 0.461 nan 8.250 nan 0.000 0.466 84 L N 0.194 121.431 121.223 0.023 0.000 2.168 84 L HA 0.037 4.376 4.340 -0.001 0.000 0.203 84 L C 2.330 179.240 176.870 0.067 0.000 1.078 84 L CA 0.703 55.566 54.840 0.038 0.000 0.780 84 L CB -0.298 41.769 42.059 0.012 0.000 0.939 84 L HN 0.083 nan 8.230 nan 0.000 0.451 85 K N 0.780 121.205 120.400 0.041 0.000 2.044 85 K HA -0.190 4.129 4.320 -0.001 0.000 0.210 85 K C -0.576 176.094 176.600 0.116 0.000 1.049 85 K CA 1.884 58.210 56.287 0.065 0.000 0.927 85 K CB -0.779 31.736 32.500 0.026 0.000 0.713 85 K HN 0.178 nan 8.250 nan 0.000 0.443 86 P HA -0.105 nan 4.420 nan 0.000 0.218 86 P C 1.403 178.755 177.300 0.088 0.000 1.149 86 P CA 0.958 64.102 63.100 0.073 0.000 0.817 86 P CB 0.012 31.738 31.700 0.043 0.000 0.785 87 V N -1.160 118.814 119.914 0.099 0.000 2.307 87 V HA -0.247 3.872 4.120 -0.001 0.000 0.245 87 V C 2.471 178.653 176.094 0.146 0.000 1.045 87 V CA 1.578 63.940 62.300 0.103 0.000 1.024 87 V CB -1.560 30.315 31.823 0.086 0.000 0.651 87 V HN -0.015 nan 8.190 nan 0.000 0.449 88 Y N 1.565 121.896 120.300 0.052 0.000 2.081 88 Y HA -0.303 4.245 4.550 -0.003 0.000 0.280 88 Y C 2.455 178.387 175.900 0.053 0.000 1.163 88 Y CA 2.244 60.379 58.100 0.057 0.000 1.135 88 Y CB -0.304 38.180 38.460 0.040 0.000 0.970 88 Y HN 0.283 nan 8.280 nan 0.000 0.498 89 D N -0.726 119.792 120.400 0.196 0.000 2.182 89 D HA -0.181 4.458 4.640 -0.001 0.000 0.201 89 D C 2.401 178.717 176.300 0.026 0.000 0.986 89 D CA 1.644 55.703 54.000 0.098 0.000 0.847 89 D CB -0.477 40.391 40.800 0.113 0.000 0.942 89 D HN 0.497 nan 8.370 nan 0.000 0.467 90 S N -0.551 115.174 115.700 0.041 0.000 2.481 90 S HA -0.020 4.449 4.470 -0.001 0.000 0.231 90 S C 1.056 175.686 174.600 0.049 0.000 0.996 90 S CA -0.010 58.215 58.200 0.041 0.000 0.942 90 S CB -0.215 63.014 63.200 0.047 0.000 0.768 90 S HN 0.108 nan 8.310 nan 0.000 0.520 91 L N 3.096 124.323 121.223 0.008 0.000 2.399 91 L HA 0.349 4.688 4.340 -0.001 0.000 0.266 91 L C 0.705 177.535 176.870 -0.066 0.000 1.114 91 L CA -0.891 53.958 54.840 0.015 0.000 0.804 91 L CB 0.454 42.507 42.059 -0.011 0.000 1.146 91 L HN 0.386 nan 8.230 nan 0.000 0.451 92 D N 1.283 121.653 120.400 -0.050 0.000 2.384 92 D HA 0.047 4.686 4.640 -0.001 0.000 0.244 92 D C 0.773 176.983 176.300 -0.150 0.000 1.251 92 D CA -0.094 53.851 54.000 -0.091 0.000 0.961 92 D CB 1.274 42.017 40.800 -0.095 0.000 1.116 92 D HN 0.574 nan 8.370 nan 0.000 0.484 93 A N 0.452 123.198 122.820 -0.124 0.000 1.969 93 A HA -0.068 4.251 4.320 -0.001 0.000 0.218 93 A C 2.364 179.859 177.584 -0.149 0.000 1.169 93 A CA 1.152 53.122 52.037 -0.113 0.000 0.635 93 A CB -0.744 18.233 19.000 -0.038 0.000 0.810 93 A HN 0.428 nan 8.150 nan 0.000 0.445 94 V N -0.077 119.690 119.914 -0.244 0.000 2.307 94 V HA -0.233 3.887 4.120 -0.001 0.000 0.245 94 V C 2.578 178.373 176.094 -0.499 0.000 1.045 94 V CA 2.129 64.137 62.300 -0.486 0.000 1.024 94 V CB -0.787 30.607 31.823 -0.716 0.000 0.651 94 V HN 0.521 nan 8.190 nan 0.000 0.449 95 R N -0.260 120.008 120.500 -0.387 0.000 2.120 95 R HA -0.106 4.233 4.340 -0.001 0.000 0.234 95 R C 2.510 178.688 176.300 -0.203 0.000 1.123 95 R CA 1.206 57.123 56.100 -0.307 0.000 0.975 95 R CB -0.330 29.871 30.300 -0.166 0.000 0.866 95 R HN 0.476 nan 8.270 nan 0.000 0.446 96 R N -0.148 120.232 120.500 -0.201 0.000 2.105 96 R HA -0.131 4.208 4.340 -0.001 0.000 0.239 96 R C 2.352 178.620 176.300 -0.054 0.000 1.135 96 R CA 1.484 57.472 56.100 -0.187 0.000 0.967 96 R CB -0.426 29.626 30.300 -0.412 0.000 0.861 96 R HN 0.266 nan 8.270 nan 0.000 0.442 97 C N -0.039 119.190 119.300 -0.118 0.000 2.425 97 C HA -0.068 4.391 4.460 -0.001 0.000 0.277 97 C C 2.905 177.799 174.990 -0.161 0.000 1.280 97 C CA 0.715 59.689 59.018 -0.073 0.000 1.744 97 C CB -0.926 26.832 27.740 0.029 0.000 1.989 97 C HN 0.595 nan 8.230 nan 0.000 0.491 98 A N -0.027 122.564 122.820 -0.382 0.000 1.902 98 A HA -0.151 4.168 4.320 -0.001 0.000 0.217 98 A C 2.034 179.404 177.584 -0.356 0.000 1.181 98 A CA 1.661 53.323 52.037 -0.625 0.000 0.623 98 A CB -0.592 17.456 19.000 -1.586 0.000 0.818 98 A HN 0.504 nan 8.150 nan 0.000 0.443 99 L N -0.139 121.040 121.223 -0.073 0.000 2.056 99 L HA -0.036 4.303 4.340 -0.001 0.000 0.207 99 L C 2.221 179.156 176.870 0.110 0.000 1.078 99 L CA 1.547 56.519 54.840 0.219 0.000 0.749 99 L CB -0.341 41.929 42.059 0.350 0.000 0.901 99 L HN 0.430 nan 8.230 nan 0.000 0.433 100 I N -0.254 120.375 120.570 0.099 0.000 2.286 100 I HA -0.303 3.866 4.170 -0.001 0.000 0.248 100 I C 2.338 178.494 176.117 0.064 0.000 1.115 100 I CA 1.258 62.603 61.300 0.075 0.000 1.392 100 I CB -0.628 37.405 38.000 0.055 0.000 1.065 100 I HN 0.443 nan 8.210 nan 0.000 0.418 101 N N 1.493 120.205 118.700 0.020 0.000 2.069 101 N HA -0.196 4.543 4.740 -0.001 0.000 0.191 101 N C 1.956 177.528 175.510 0.103 0.000 1.031 101 N CA 1.794 54.873 53.050 0.048 0.000 0.852 101 N CB -0.114 38.388 38.487 0.024 0.000 1.018 101 N HN 0.281 nan 8.380 nan 0.000 0.423 102 M N -0.021 119.588 119.600 0.014 0.000 2.108 102 M HA -0.145 4.334 4.480 -0.001 0.000 0.261 102 M C 2.236 178.490 176.300 -0.076 0.000 1.066 102 M CA 1.172 56.390 55.300 -0.135 0.000 1.107 102 M CB -0.248 32.144 32.600 -0.346 0.000 1.356 102 M HN -0.052 nan 8.290 nan 0.000 0.406 103 V N -0.134 119.775 119.914 -0.008 0.000 2.343 103 V HA -0.271 3.848 4.120 -0.001 0.000 0.247 103 V C 2.130 178.265 176.094 0.068 0.000 1.051 103 V CA 1.895 64.201 62.300 0.010 0.000 1.036 103 V CB -0.802 31.028 31.823 0.011 0.000 0.654 103 V HN 0.375 nan 8.190 nan 0.000 0.451 104 F N 0.502 120.446 119.950 -0.010 0.000 2.171 104 F HA -0.211 4.315 4.527 -0.002 0.000 0.300 104 F C 2.525 178.352 175.800 0.045 0.000 1.090 104 F CA 2.301 60.317 58.000 0.028 0.000 1.293 104 F CB -0.143 38.889 39.000 0.054 0.000 1.013 104 F HN 0.127 nan 8.300 nan 0.000 0.486 105 Q N -0.130 119.843 119.800 0.288 0.000 2.096 105 Q HA -0.124 4.215 4.340 -0.001 0.000 0.197 105 Q C 1.976 178.037 176.000 0.101 0.000 0.964 105 Q CA 1.691 57.630 55.803 0.227 0.000 0.838 105 Q CB -0.006 28.892 28.738 0.266 0.000 0.906 105 Q HN 0.618 nan 8.270 nan 0.000 0.444 106 M N -2.534 117.086 119.600 0.033 0.000 2.306 106 M HA 0.384 4.863 4.480 -0.001 0.000 0.292 106 M C 0.407 176.703 176.300 -0.007 0.000 1.018 106 M CA 0.565 55.874 55.300 0.015 0.000 1.007 106 M CB 1.390 33.986 32.600 -0.007 0.000 1.510 106 M HN 0.085 nan 8.290 nan 0.000 0.537 107 G N 1.822 110.603 108.800 -0.031 0.000 2.733 107 G HA2 -0.199 3.760 3.960 -0.001 0.000 0.686 107 G HA3 -0.199 3.760 3.960 -0.001 0.000 0.686 107 G C -0.131 174.751 174.900 -0.028 0.000 1.373 107 G CA 0.046 45.123 45.100 -0.039 0.000 0.838 107 G HN 0.536 nan 8.290 nan 0.000 0.588 108 E N -0.362 119.821 120.200 -0.028 0.000 2.097 108 E HA -0.197 4.152 4.350 -0.001 0.000 0.196 108 E C 2.746 179.344 176.600 -0.003 0.000 1.000 108 E CA 2.193 58.581 56.400 -0.020 0.000 0.804 108 E CB -0.137 29.549 29.700 -0.023 0.000 0.740 108 E HN 0.672 nan 8.360 nan 0.000 0.454 109 T N -0.527 114.027 114.554 0.000 0.000 2.708 109 T HA -0.130 4.220 4.350 -0.001 0.000 0.266 109 T C 1.865 176.591 174.700 0.043 0.000 1.037 109 T CA 1.161 63.270 62.100 0.016 0.000 1.146 109 T CB -0.641 68.231 68.868 0.007 0.000 0.865 109 T HN 0.342 nan 8.240 nan 0.000 0.435 110 G N 1.087 109.917 108.800 0.049 0.000 2.422 110 G HA2 -0.153 3.806 3.960 -0.001 0.000 0.218 110 G HA3 -0.153 3.806 3.960 -0.001 0.000 0.218 110 G C 1.690 176.696 174.900 0.175 0.000 1.146 110 G CA 0.796 45.958 45.100 0.104 0.000 0.769 110 G HN 0.446 nan 8.290 nan 0.000 0.547 111 V N 1.533 121.480 119.914 0.056 0.000 2.427 111 V HA -0.097 4.022 4.120 -0.001 0.000 0.248 111 V C 3.290 179.469 176.094 0.142 0.000 1.051 111 V CA 1.757 64.051 62.300 -0.010 0.000 1.048 111 V CB -0.791 30.948 31.823 -0.139 0.000 0.666 111 V HN 0.455 nan 8.190 nan 0.000 0.456 112 A N 0.169 123.048 122.820 0.097 0.000 2.076 112 A HA -0.104 4.215 4.320 -0.001 0.000 0.220 112 A C 2.284 179.935 177.584 0.112 0.000 1.160 112 A CA 1.784 53.873 52.037 0.088 0.000 0.653 112 A CB -0.573 18.453 19.000 0.043 0.000 0.801 112 A HN 0.598 nan 8.150 nan 0.000 0.455 113 A N -1.601 121.307 122.820 0.147 0.000 2.209 113 A HA 0.202 4.521 4.320 -0.001 0.000 0.212 113 A C 1.040 178.617 177.584 -0.012 0.000 1.158 113 A CA 0.289 52.352 52.037 0.043 0.000 0.742 113 A CB -0.657 18.323 19.000 -0.033 0.000 0.790 113 A HN 0.460 nan 8.150 nan 0.000 0.472 114 F N 0.500 120.433 119.950 -0.029 0.000 2.843 114 F HA 0.072 4.598 4.527 -0.003 0.000 0.290 114 F C 1.846 177.624 175.800 -0.036 0.000 1.221 114 F CA 0.118 58.098 58.000 -0.033 0.000 1.413 114 F CB -0.509 38.454 39.000 -0.061 0.000 1.019 114 F HN 0.080 nan 8.300 nan 0.000 0.512 115 T N -0.097 114.505 114.554 0.081 0.000 2.594 115 T HA -0.301 4.048 4.350 -0.001 0.000 0.266 115 T C 1.979 176.695 174.700 0.027 0.000 1.070 115 T CA 2.021 64.145 62.100 0.039 0.000 1.166 115 T CB -0.183 68.690 68.868 0.008 0.000 0.862 115 T HN 0.360 nan 8.240 nan 0.000 0.436 116 N N 0.925 119.632 118.700 0.013 0.000 2.120 116 N HA -0.050 4.689 4.740 -0.001 0.000 0.188 116 N C 2.184 177.700 175.510 0.009 0.000 1.024 116 N CA 1.288 54.339 53.050 0.002 0.000 0.852 116 N CB -0.517 37.963 38.487 -0.012 0.000 1.003 116 N HN 0.352 nan 8.380 nan 0.000 0.424 117 S N 1.351 117.080 115.700 0.049 0.000 2.371 117 S HA 0.083 4.552 4.470 -0.001 0.000 0.224 117 S C 2.200 176.782 174.600 -0.030 0.000 1.029 117 S CA 0.405 58.626 58.200 0.034 0.000 0.978 117 S CB -0.237 63.035 63.200 0.121 0.000 0.833 117 S HN 0.222 nan 8.310 nan 0.000 0.466 118 L N 1.220 122.440 121.223 -0.006 0.000 2.042 118 L HA -0.148 4.192 4.340 -0.001 0.000 0.210 118 L C 2.817 179.665 176.870 -0.036 0.000 1.076 118 L CA 1.401 56.221 54.840 -0.032 0.000 0.749 118 L CB -0.483 41.581 42.059 0.007 0.000 0.893 118 L HN 0.276 nan 8.230 nan 0.000 0.432 119 R N 0.262 120.745 120.500 -0.027 0.000 2.073 119 R HA -0.176 4.163 4.340 -0.001 0.000 0.234 119 R C 2.356 178.614 176.300 -0.069 0.000 1.134 119 R CA 1.620 57.697 56.100 -0.039 0.000 0.952 119 R CB -0.145 30.137 30.300 -0.030 0.000 0.850 119 R HN 0.298 nan 8.270 nan 0.000 0.433 120 M N 0.338 119.894 119.600 -0.074 0.000 2.159 120 M HA -0.164 4.315 4.480 -0.001 0.000 0.263 120 M C 2.237 178.438 176.300 -0.165 0.000 1.063 120 M CA 1.472 56.706 55.300 -0.110 0.000 1.110 120 M CB -0.187 32.367 32.600 -0.076 0.000 1.374 120 M HN 0.185 nan 8.290 nan 0.000 0.411 121 L N -0.341 120.812 121.223 -0.117 0.000 2.056 121 L HA -0.221 4.118 4.340 -0.001 0.000 0.207 121 L C 2.664 179.468 176.870 -0.110 0.000 1.078 121 L CA 1.351 56.152 54.840 -0.066 0.000 0.749 121 L CB -0.655 41.367 42.059 -0.061 0.000 0.901 121 L HN 0.390 nan 8.230 nan 0.000 0.433 122 Q N -0.186 119.565 119.800 -0.082 0.000 2.135 122 Q HA -0.255 4.085 4.340 -0.001 0.000 0.204 122 Q C 1.982 177.902 176.000 -0.134 0.000 0.981 122 Q CA 1.502 57.265 55.803 -0.066 0.000 0.856 122 Q CB 0.064 28.779 28.738 -0.039 0.000 0.902 122 Q HN 0.571 nan 8.270 nan 0.000 0.425 123 Q N -0.263 119.423 119.800 -0.190 0.000 2.444 123 Q HA 0.005 4.345 4.340 -0.001 0.000 0.206 123 Q C -0.393 175.370 176.000 -0.395 0.000 0.948 123 Q CA 0.159 55.828 55.803 -0.224 0.000 0.946 123 Q CB 0.429 29.059 28.738 -0.180 0.000 1.027 123 Q HN 0.168 nan 8.270 nan 0.000 0.513 124 K N 0.111 120.102 120.400 -0.681 0.000 3.129 124 K HA -0.202 4.117 4.320 -0.001 0.000 0.273 124 K C -0.680 175.115 176.600 -1.341 0.000 1.123 124 K CA 0.533 55.949 56.287 -1.453 0.000 0.800 124 K CB -1.395 30.561 32.500 -0.907 0.000 1.238 124 K HN 0.226 nan 8.250 nan 0.000 0.492 125 R N 0.447 120.475 120.500 -0.787 0.000 3.171 125 R HA 0.115 4.454 4.340 -0.001 0.000 0.241 125 R C 0.733 176.891 176.300 -0.237 0.000 1.421 125 R CA -0.376 55.461 56.100 -0.437 0.000 1.444 125 R CB -0.152 30.008 30.300 -0.234 0.000 1.247 125 R HN 0.267 nan 8.270 nan 0.000 0.636 126 W N 0.925 122.223 121.300 -0.002 0.000 2.333 126 W HA -0.203 4.457 4.660 0.000 0.000 0.316 126 W C 1.234 177.763 176.519 0.017 0.000 1.215 126 W CA 0.646 57.998 57.345 0.012 0.000 1.278 126 W CB -0.146 29.330 29.460 0.026 0.000 1.154 126 W HN 0.396 nan 8.180 nan 0.000 0.486 127 D N 0.190 120.722 120.400 0.221 0.000 2.117 127 D HA -0.162 4.477 4.640 -0.001 0.000 0.197 127 D C 1.792 178.142 176.300 0.082 0.000 0.987 127 D CA 1.708 55.787 54.000 0.132 0.000 0.829 127 D CB -0.357 40.498 40.800 0.092 0.000 0.961 127 D HN 0.187 nan 8.370 nan 0.000 0.460 128 E N 0.349 120.577 120.200 0.047 0.000 2.072 128 E HA -0.069 4.280 4.350 -0.001 0.000 0.191 128 E C 2.040 178.657 176.600 0.028 0.000 0.985 128 E CA 1.178 57.589 56.400 0.018 0.000 0.801 128 E CB -0.222 29.467 29.700 -0.018 0.000 0.750 128 E HN 0.245 nan 8.360 nan 0.000 0.452 129 A N 1.107 123.952 122.820 0.042 0.000 1.933 129 A HA -0.105 4.214 4.320 -0.001 0.000 0.218 129 A C 2.361 179.993 177.584 0.081 0.000 1.175 129 A CA 1.740 53.802 52.037 0.042 0.000 0.628 129 A CB -0.808 18.212 19.000 0.035 0.000 0.814 129 A HN 0.290 nan 8.150 nan 0.000 0.444 130 A N -0.580 122.312 122.820 0.119 0.000 1.877 130 A HA -0.013 4.307 4.320 -0.001 0.000 0.216 130 A C 2.234 179.860 177.584 0.070 0.000 1.186 130 A CA 1.789 53.906 52.037 0.132 0.000 0.620 130 A CB -0.949 18.136 19.000 0.141 0.000 0.822 130 A HN 0.380 nan 8.150 nan 0.000 0.443 131 V N 1.105 121.042 119.914 0.039 0.000 2.343 131 V HA -0.266 3.853 4.120 -0.001 0.000 0.247 131 V C 2.505 178.594 176.094 -0.008 0.000 1.051 131 V CA 2.166 64.462 62.300 -0.006 0.000 1.036 131 V CB -0.903 30.919 31.823 -0.002 0.000 0.654 131 V HN 0.737 nan 8.190 nan 0.000 0.451 132 N N 0.093 118.809 118.700 0.027 0.000 2.142 132 N HA -0.122 4.617 4.740 -0.001 0.000 0.186 132 N C 1.915 177.489 175.510 0.106 0.000 1.023 132 N CA 1.339 54.413 53.050 0.041 0.000 0.852 132 N CB -0.062 38.449 38.487 0.040 0.000 0.998 132 N HN 0.417 nan 8.380 nan 0.000 0.424 133 L N 0.874 122.201 121.223 0.173 0.000 2.127 133 L HA -0.125 4.214 4.340 -0.001 0.000 0.211 133 L C 2.438 179.520 176.870 0.353 0.000 1.089 133 L CA 1.149 56.214 54.840 0.375 0.000 0.757 133 L CB -0.346 41.961 42.059 0.413 0.000 0.899 133 L HN 0.182 nan 8.230 nan 0.000 0.434 134 A N -0.598 122.233 122.820 0.018 0.000 2.168 134 A HA -0.101 4.218 4.320 -0.001 0.000 0.215 134 A C 1.293 178.718 177.584 -0.265 0.000 1.152 134 A CA 0.741 52.516 52.037 -0.437 0.000 0.716 134 A CB -0.247 18.234 19.000 -0.866 0.000 0.794 134 A HN 0.268 nan 8.150 nan 0.000 0.465 135 K N 1.718 122.092 120.400 -0.044 0.000 2.518 135 K HA 0.250 4.569 4.320 -0.001 0.000 0.244 135 K C -0.606 176.027 176.600 0.055 0.000 1.232 135 K CA 0.184 56.469 56.287 -0.004 0.000 1.189 135 K CB -0.076 32.413 32.500 -0.018 0.000 1.737 135 K HN 0.505 nan 8.250 nan 0.000 0.333 136 S N -1.223 114.570 115.700 0.155 0.000 2.596 136 S HA 0.293 4.762 4.470 -0.001 0.000 0.270 136 S C 0.550 175.307 174.600 0.261 0.000 1.155 136 S CA -1.154 57.161 58.200 0.192 0.000 0.827 136 S CB 2.024 65.472 63.200 0.414 0.000 1.130 136 S HN 0.460 nan 8.310 nan 0.000 0.467 137 R N -0.240 120.393 120.500 0.220 0.000 2.081 137 R HA -0.113 4.226 4.340 -0.001 0.000 0.235 137 R C 1.911 178.395 176.300 0.307 0.000 1.131 137 R CA 2.003 58.231 56.100 0.214 0.000 0.960 137 R CB -0.514 29.890 30.300 0.173 0.000 0.856 137 R HN 0.792 nan 8.270 nan 0.000 0.436 138 W N 0.689 122.129 121.300 0.233 0.000 2.302 138 W HA -0.333 4.327 4.660 0.000 0.000 0.320 138 W C 1.873 178.526 176.519 0.224 0.000 1.241 138 W CA 2.090 59.586 57.345 0.251 0.000 1.264 138 W CB -0.976 28.709 29.460 0.375 0.000 1.154 138 W HN 0.220 nan 8.180 nan 0.000 0.483 139 Y N 1.497 121.790 120.300 -0.012 0.000 2.200 139 Y HA -0.216 4.333 4.550 -0.001 0.000 0.290 139 Y C 2.193 178.004 175.900 -0.150 0.000 1.137 139 Y CA 2.708 60.634 58.100 -0.291 0.000 1.163 139 Y CB -0.977 37.428 38.460 -0.091 0.000 0.988 139 Y HN 0.017 nan 8.280 nan 0.000 0.518 140 N N -0.611 118.155 118.700 0.109 0.000 2.309 140 N HA -0.165 4.575 4.740 -0.001 0.000 0.182 140 N C 1.638 177.105 175.510 -0.070 0.000 1.018 140 N CA 1.235 54.295 53.050 0.017 0.000 0.876 140 N CB -0.041 38.509 38.487 0.104 0.000 0.972 140 N HN 0.348 nan 8.380 nan 0.000 0.434 141 Q N -0.553 119.223 119.800 -0.040 0.000 2.123 141 Q HA 0.067 4.406 4.340 -0.001 0.000 0.196 141 Q C 0.541 176.483 176.000 -0.096 0.000 0.958 141 Q CA 1.118 56.900 55.803 -0.034 0.000 0.841 141 Q CB -0.153 28.610 28.738 0.041 0.000 0.915 141 Q HN 0.420 nan 8.270 nan 0.000 0.455 142 T N -1.601 112.847 114.554 -0.176 0.000 3.466 142 T HA 0.297 4.646 4.350 -0.001 0.000 0.297 142 T C -2.276 172.189 174.700 -0.391 0.000 1.640 142 T CA -1.578 60.397 62.100 -0.208 0.000 1.631 142 T CB 1.232 70.040 68.868 -0.101 0.000 0.928 142 T HN -0.079 nan 8.240 nan 0.000 0.688 143 P HA -0.122 nan 4.420 nan 0.000 0.216 143 P C 1.094 178.111 177.300 -0.471 0.000 1.150 143 P CA 1.187 63.876 63.100 -0.685 0.000 0.837 143 P CB 0.094 31.422 31.700 -0.619 0.000 0.786 144 N N -0.499 118.028 118.700 -0.288 0.000 2.142 144 N HA -0.124 4.615 4.740 -0.001 0.000 0.186 144 N C 2.127 177.530 175.510 -0.178 0.000 1.023 144 N CA 0.660 53.589 53.050 -0.201 0.000 0.852 144 N CB -0.358 38.044 38.487 -0.141 0.000 0.998 144 N HN 0.083 nan 8.380 nan 0.000 0.424 145 R N 1.183 121.590 120.500 -0.157 0.000 2.062 145 R HA -0.040 4.299 4.340 -0.001 0.000 0.231 145 R C 2.186 178.423 176.300 -0.104 0.000 1.136 145 R CA 1.364 57.421 56.100 -0.071 0.000 0.948 145 R CB -0.293 30.020 30.300 0.022 0.000 0.845 145 R HN 0.167 nan 8.270 nan 0.000 0.430 146 A N 1.424 124.012 122.820 -0.386 0.000 1.917 146 A HA -0.236 4.083 4.320 -0.001 0.000 0.219 146 A C 2.075 179.533 177.584 -0.210 0.000 1.182 146 A CA 1.965 53.571 52.037 -0.719 0.000 0.633 146 A CB -0.478 17.663 19.000 -1.432 0.000 0.819 146 A HN 0.411 nan 8.150 nan 0.000 0.448 147 K N -0.825 119.489 120.400 -0.142 0.000 2.063 147 K HA -0.143 4.176 4.320 -0.001 0.000 0.208 147 K C 2.375 178.976 176.600 0.001 0.000 1.048 147 K CA 1.586 57.873 56.287 -0.000 0.000 0.928 147 K CB -0.199 32.278 32.500 -0.038 0.000 0.713 147 K HN 0.427 nan 8.250 nan 0.000 0.442 148 R N 0.308 120.770 120.500 -0.064 0.000 2.073 148 R HA -0.117 4.222 4.340 -0.001 0.000 0.234 148 R C 2.307 178.656 176.300 0.081 0.000 1.134 148 R CA 1.479 57.512 56.100 -0.112 0.000 0.952 148 R CB -0.515 29.558 30.300 -0.379 0.000 0.850 148 R HN 0.035 nan 8.270 nan 0.000 0.433 149 V N 1.431 121.455 119.914 0.182 0.000 2.343 149 V HA -0.228 3.891 4.120 -0.001 0.000 0.247 149 V C 2.297 178.513 176.094 0.203 0.000 1.051 149 V CA 1.673 64.108 62.300 0.226 0.000 1.036 149 V CB -0.415 31.656 31.823 0.413 0.000 0.654 149 V HN 0.272 nan 8.190 nan 0.000 0.451 150 I N 0.024 120.788 120.570 0.323 0.000 2.226 150 I HA -0.253 3.916 4.170 -0.001 0.000 0.245 150 I C 2.562 178.814 176.117 0.225 0.000 1.100 150 I CA 1.887 63.408 61.300 0.368 0.000 1.374 150 I CB -0.611 37.577 38.000 0.312 0.000 1.057 150 I HN 0.302 nan 8.210 nan 0.000 0.413 151 T N -0.032 114.596 114.554 0.124 0.000 2.788 151 T HA -0.159 4.190 4.350 -0.001 0.000 0.268 151 T C 1.882 176.585 174.700 0.005 0.000 1.044 151 T CA 1.955 64.091 62.100 0.060 0.000 1.139 151 T CB -0.277 68.608 68.868 0.028 0.000 0.867 151 T HN 0.390 nan 8.240 nan 0.000 0.454 152 T N 1.356 115.897 114.554 -0.021 0.000 2.746 152 T HA -0.005 4.344 4.350 -0.001 0.000 0.267 152 T C 1.589 176.147 174.700 -0.236 0.000 1.039 152 T CA 1.074 63.067 62.100 -0.177 0.000 1.142 152 T CB -0.510 68.227 68.868 -0.219 0.000 0.866 152 T HN 0.397 nan 8.240 nan 0.000 0.444 153 F N 0.851 120.742 119.950 -0.097 0.000 2.186 153 F HA 0.048 4.574 4.527 -0.001 0.000 0.299 153 F C 2.783 178.457 175.800 -0.210 0.000 1.090 153 F CA 0.617 58.533 58.000 -0.140 0.000 1.307 153 F CB -0.074 38.948 39.000 0.036 0.000 1.019 153 F HN -0.049 nan 8.300 nan 0.000 0.489 154 R N 0.151 120.715 120.500 0.106 0.000 2.073 154 R HA -0.160 4.179 4.340 -0.001 0.000 0.234 154 R C 2.184 178.408 176.300 -0.126 0.000 1.134 154 R CA 2.100 58.236 56.100 0.059 0.000 0.952 154 R CB -0.412 29.945 30.300 0.095 0.000 0.850 154 R HN 0.347 nan 8.270 nan 0.000 0.433 155 T N -4.733 109.719 114.554 -0.170 0.000 3.015 155 T HA 0.196 4.545 4.350 -0.001 0.000 0.250 155 T C 1.276 175.787 174.700 -0.316 0.000 1.057 155 T CA 0.554 62.533 62.100 -0.201 0.000 1.066 155 T CB 0.765 69.565 68.868 -0.113 0.000 0.959 155 T HN 0.394 nan 8.240 nan 0.000 0.488 156 G N 1.747 110.305 108.800 -0.404 0.000 2.153 156 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.252 156 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.252 156 G C 0.257 174.923 174.900 -0.389 0.000 0.994 156 G CA 0.868 45.701 45.100 -0.444 0.000 0.698 156 G HN 1.260 nan 8.290 nan 0.000 0.521 157 T N -4.568 109.781 114.554 -0.342 0.000 2.888 157 T HA 0.592 4.941 4.350 -0.001 0.000 0.288 157 T C 0.305 174.805 174.700 -0.332 0.000 1.063 157 T CA -0.494 61.432 62.100 -0.291 0.000 1.010 157 T CB 1.363 70.170 68.868 -0.103 0.000 1.214 157 T HN 0.311 nan 8.240 nan 0.000 0.533 158 W N 0.395 121.695 121.300 -0.000 0.000 3.305 158 W HA 0.273 4.933 4.660 -0.001 0.000 0.392 158 W C 0.896 177.472 176.519 0.095 0.000 1.121 158 W CA -0.576 56.803 57.345 0.057 0.000 1.909 158 W CB 0.067 29.543 29.460 0.028 0.000 1.065 158 W HN 0.729 nan 8.180 nan 0.000 0.714 159 D N 0.902 121.421 120.400 0.197 0.000 2.133 159 D HA -0.224 4.416 4.640 -0.001 0.000 0.195 159 D C 2.229 178.598 176.300 0.116 0.000 0.997 159 D CA 1.795 55.877 54.000 0.136 0.000 0.840 159 D CB -0.572 40.264 40.800 0.060 0.000 0.947 159 D HN 0.203 nan 8.370 nan 0.000 0.452 160 A N -0.570 122.309 122.820 0.098 0.000 2.125 160 A HA -0.155 4.165 4.320 -0.001 0.000 0.219 160 A C 1.359 178.824 177.584 -0.199 0.000 1.156 160 A CA 0.922 52.925 52.037 -0.057 0.000 0.671 160 A CB -0.574 18.364 19.000 -0.104 0.000 0.794 160 A HN 0.310 nan 8.150 nan 0.000 0.459 161 Y N -1.317 119.053 120.300 0.117 0.000 2.444 161 Y HA 0.201 4.750 4.550 -0.001 0.000 0.249 161 Y C 1.821 177.754 175.900 0.054 0.000 1.134 161 Y CA 0.241 58.398 58.100 0.095 0.000 1.261 161 Y CB 0.440 38.986 38.460 0.142 0.000 1.143 161 Y HN 0.158 nan 8.280 nan 0.000 0.523 162 K N -0.071 120.431 120.400 0.169 0.000 2.459 162 K HA -0.014 4.305 4.320 -0.001 0.000 0.193 162 K C 1.081 177.711 176.600 0.051 0.000 1.030 162 K CA 0.329 56.677 56.287 0.102 0.000 1.026 162 K CB 0.107 32.669 32.500 0.104 0.000 0.809 162 K HN 0.201 nan 8.250 nan 0.000 0.504 163 N N 0.347 119.067 118.700 0.034 0.000 2.109 163 N HA -0.056 4.683 4.740 -0.001 0.000 0.188 163 N C 0.320 175.832 175.510 0.003 0.000 1.034 163 N CA 0.807 53.860 53.050 0.005 0.000 0.846 163 N CB -0.012 38.459 38.487 -0.025 0.000 1.010 163 N HN -0.053 nan 8.380 nan 0.000 0.425 164 L N 0.000 121.227 121.223 0.007 0.000 2.949 164 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 164 L CA 0.000 54.846 54.840 0.009 0.000 0.813 164 L CB 0.000 42.064 42.059 0.008 0.000 0.961 164 L HN 0.000 nan 8.230 nan 0.000 0.502