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 119l_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLSKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YK 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 0.000 175.751 176.300 -0.916 0.000 1.140 1 M CA 0.000 54.773 55.300 -0.878 0.000 0.988 1 M CB 0.000 31.713 32.600 -1.479 0.000 1.302 2 N N 2.078 120.350 118.700 -0.713 0.000 2.972 2 N HA 0.521 5.260 4.740 -0.001 0.000 0.262 2 N C -0.045 175.309 175.510 -0.259 0.000 1.478 2 N CA -0.707 52.145 53.050 -0.330 0.000 0.841 2 N CB 0.354 38.802 38.487 -0.065 0.000 1.512 2 N HN 0.622 nan 8.380 nan 0.000 0.548 3 I N -0.275 120.254 120.570 -0.068 0.000 2.208 3 I HA -0.070 4.099 4.170 -0.001 0.000 0.245 3 I C 1.236 177.210 176.117 -0.238 0.000 1.097 3 I CA 1.480 62.684 61.300 -0.159 0.000 1.363 3 I CB -0.526 37.345 38.000 -0.216 0.000 1.051 3 I HN 0.605 nan 8.210 nan 0.000 0.413 4 F N 1.024 120.890 119.950 -0.140 0.000 2.069 4 F HA -0.213 4.314 4.527 -0.001 0.000 0.298 4 F C 2.526 178.358 175.800 0.054 0.000 1.113 4 F CA 2.047 60.004 58.000 -0.071 0.000 1.214 4 F CB -0.831 38.099 39.000 -0.116 0.000 0.978 4 F HN 0.131 nan 8.300 nan 0.000 0.474 5 E N -0.228 120.030 120.200 0.096 0.000 2.106 5 E HA -0.242 4.107 4.350 -0.001 0.000 0.192 5 E C 2.197 178.738 176.600 -0.099 0.000 0.984 5 E CA 1.211 57.600 56.400 -0.019 0.000 0.806 5 E CB -0.289 29.330 29.700 -0.135 0.000 0.750 5 E HN 0.438 nan 8.360 nan 0.000 0.458 6 M N 0.709 120.170 119.600 -0.233 0.000 2.067 6 M HA -0.180 4.299 4.480 -0.001 0.000 0.260 6 M C 2.134 178.351 176.300 -0.138 0.000 1.069 6 M CA 1.528 56.608 55.300 -0.367 0.000 1.117 6 M CB 0.006 32.333 32.600 -0.456 0.000 1.334 6 M HN 0.127 nan 8.290 nan 0.000 0.407 7 L N -0.293 120.875 121.223 -0.091 0.000 2.093 7 L HA -0.196 4.143 4.340 -0.001 0.000 0.208 7 L C 2.607 179.443 176.870 -0.058 0.000 1.085 7 L CA 1.122 55.910 54.840 -0.088 0.000 0.755 7 L CB -0.582 41.344 42.059 -0.221 0.000 0.904 7 L HN 0.336 nan 8.230 nan 0.000 0.435 8 R N 0.744 121.242 120.500 -0.003 0.000 2.120 8 R HA -0.153 4.186 4.340 -0.001 0.000 0.234 8 R C 1.998 178.281 176.300 -0.028 0.000 1.123 8 R CA 1.617 57.669 56.100 -0.079 0.000 0.975 8 R CB -0.414 29.883 30.300 -0.005 0.000 0.866 8 R HN 0.298 nan 8.270 nan 0.000 0.446 9 I N 0.170 120.759 120.570 0.032 0.000 2.333 9 I HA -0.181 3.988 4.170 -0.001 0.000 0.246 9 I C 1.379 177.554 176.117 0.097 0.000 1.106 9 I CA 1.249 62.598 61.300 0.082 0.000 1.411 9 I CB -0.218 37.890 38.000 0.179 0.000 1.082 9 I HN 0.172 nan 8.210 nan 0.000 0.420 10 D N 0.478 120.959 120.400 0.135 0.000 2.183 10 D HA -0.127 4.512 4.640 -0.001 0.000 0.203 10 D C 2.054 178.410 176.300 0.093 0.000 0.969 10 D CA 1.082 55.164 54.000 0.138 0.000 0.842 10 D CB 0.018 40.933 40.800 0.191 0.000 0.957 10 D HN 0.331 nan 8.370 nan 0.000 0.484 11 E N -0.116 120.117 120.200 0.056 0.000 2.340 11 E HA 0.227 4.577 4.350 -0.001 0.000 0.198 11 E C 1.376 177.988 176.600 0.021 0.000 0.961 11 E CA 0.519 56.963 56.400 0.074 0.000 0.905 11 E CB 0.766 30.524 29.700 0.097 0.000 0.884 11 E HN 0.180 nan 8.360 nan 0.000 0.491 12 G N 1.654 110.434 108.800 -0.033 0.000 2.741 12 G HA2 -0.213 3.746 3.960 -0.001 0.000 0.222 12 G HA3 -0.213 3.746 3.960 -0.001 0.000 0.222 12 G C -0.945 173.899 174.900 -0.093 0.000 1.364 12 G CA -0.111 44.948 45.100 -0.068 0.000 0.866 12 G HN 0.188 nan 8.290 nan 0.000 0.555 13 L N -0.282 120.881 121.223 -0.100 0.000 2.438 13 L HA 0.897 5.236 4.340 -0.001 0.000 0.270 13 L C -0.206 176.609 176.870 -0.090 0.000 0.972 13 L CA -0.689 54.103 54.840 -0.080 0.000 0.831 13 L CB 1.867 43.884 42.059 -0.070 0.000 1.273 13 L HN 0.831 nan 8.230 nan 0.000 0.405 14 R N 5.491 125.959 120.500 -0.053 0.000 2.538 14 R HA 0.469 4.808 4.340 -0.001 0.000 0.292 14 R C -0.123 176.218 176.300 0.068 0.000 1.008 14 R CA -0.684 55.383 56.100 -0.056 0.000 0.896 14 R CB 1.801 31.933 30.300 -0.280 0.000 1.187 14 R HN 0.718 nan 8.270 nan 0.000 0.440 15 L N 1.335 122.586 121.223 0.047 0.000 2.591 15 L HA 0.173 4.512 4.340 -0.001 0.000 0.228 15 L C 0.395 177.315 176.870 0.082 0.000 1.133 15 L CA 0.417 55.294 54.840 0.063 0.000 0.880 15 L CB -0.216 41.864 42.059 0.034 0.000 1.033 15 L HN 0.309 nan 8.230 nan 0.000 0.450 16 K N 0.797 121.266 120.400 0.116 0.000 2.371 16 K HA 0.438 4.757 4.320 -0.001 0.000 0.251 16 K C -0.344 176.383 176.600 0.211 0.000 0.934 16 K CA -0.563 55.798 56.287 0.123 0.000 0.798 16 K CB 1.397 33.953 32.500 0.092 0.000 1.204 16 K HN -0.110 nan 8.250 nan 0.000 0.427 17 I N 5.489 126.152 120.570 0.155 0.000 2.919 17 I HA -0.057 4.112 4.170 -0.001 0.000 0.303 17 I C -0.092 176.185 176.117 0.267 0.000 1.221 17 I CA 0.637 62.031 61.300 0.157 0.000 1.444 17 I CB -0.273 37.757 38.000 0.049 0.000 1.331 17 I HN 0.663 nan 8.210 nan 0.000 0.572 18 Y N 4.504 124.904 120.300 0.167 0.000 2.677 18 Y HA 0.651 5.200 4.550 -0.001 0.000 0.334 18 Y C -1.126 174.873 175.900 0.165 0.000 1.154 18 Y CA -1.630 56.558 58.100 0.147 0.000 1.070 18 Y CB 0.926 39.437 38.460 0.086 0.000 1.294 18 Y HN 0.255 nan 8.280 nan 0.000 0.475 19 K N 1.998 122.483 120.400 0.141 0.000 2.159 19 K HA 0.230 4.549 4.320 -0.001 0.000 0.266 19 K C -0.934 175.689 176.600 0.038 0.000 0.975 19 K CA -0.842 55.411 56.287 -0.057 0.000 0.865 19 K CB 1.263 33.699 32.500 -0.106 0.000 1.087 19 K HN 0.853 nan 8.250 nan 0.000 0.446 20 D N 0.506 120.861 120.400 -0.075 0.000 2.398 20 D HA -0.081 4.559 4.640 -0.001 0.000 0.264 20 D C 1.169 177.479 176.300 0.017 0.000 1.263 20 D CA -0.155 53.878 54.000 0.054 0.000 1.037 20 D CB 0.056 40.884 40.800 0.046 0.000 1.101 20 D HN 0.567 nan 8.370 nan 0.000 0.551 21 T N -3.109 111.469 114.554 0.040 0.000 2.929 21 T HA -0.129 4.220 4.350 -0.001 0.000 0.271 21 T C 1.019 175.671 174.700 -0.080 0.000 1.085 21 T CA 0.892 62.992 62.100 -0.000 0.000 1.125 21 T CB -0.231 68.654 68.868 0.029 0.000 0.874 21 T HN 0.396 nan 8.240 nan 0.000 0.494 22 E N 0.781 120.881 120.200 -0.167 0.000 2.474 22 E HA 0.256 4.605 4.350 -0.001 0.000 0.195 22 E C 1.609 177.855 176.600 -0.590 0.000 1.039 22 E CA 0.547 56.731 56.400 -0.360 0.000 0.881 22 E CB 0.184 29.609 29.700 -0.457 0.000 0.970 22 E HN 0.733 nan 8.360 nan 0.000 0.486 23 G N 1.190 109.732 108.800 -0.430 0.000 2.141 23 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.242 23 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.242 23 G C -0.263 174.360 174.900 -0.461 0.000 0.982 23 G CA -0.037 44.824 45.100 -0.400 0.000 0.662 23 G HN 0.138 nan 8.290 nan 0.000 0.527 24 Y N -0.376 119.809 120.300 -0.191 0.000 2.320 24 Y HA 0.625 5.174 4.550 -0.001 0.000 0.324 24 Y C 0.780 176.521 175.900 -0.267 0.000 1.190 24 Y CA -1.923 56.037 58.100 -0.233 0.000 1.215 24 Y CB 0.413 38.799 38.460 -0.123 0.000 1.221 24 Y HN 0.150 nan 8.280 nan 0.000 0.486 25 Y N 1.412 121.757 120.300 0.077 0.000 2.650 25 Y HA 0.217 4.766 4.550 -0.002 0.000 0.331 25 Y C 0.593 176.410 175.900 -0.138 0.000 1.165 25 Y CA 0.114 58.182 58.100 -0.054 0.000 1.473 25 Y CB -0.105 38.345 38.460 -0.018 0.000 1.224 25 Y HN 0.507 nan 8.280 nan 0.000 0.533 26 T N 4.706 119.159 114.554 -0.168 0.000 2.883 26 T HA 0.722 5.071 4.350 -0.001 0.000 0.296 26 T C -1.111 173.396 174.700 -0.322 0.000 1.117 26 T CA -0.734 61.168 62.100 -0.330 0.000 1.006 26 T CB 2.121 70.625 68.868 -0.607 0.000 1.191 26 T HN 0.504 nan 8.240 nan 0.000 0.508 27 I N -0.344 120.220 120.570 -0.010 0.000 3.102 27 I HA 0.574 4.744 4.170 -0.001 0.000 0.310 27 I C 0.669 176.970 176.117 0.307 0.000 1.246 27 I CA 0.205 61.629 61.300 0.207 0.000 0.979 27 I CB 1.652 39.745 38.000 0.154 0.000 1.267 27 I HN 0.901 nan 8.210 nan 0.000 0.451 28 G N 4.623 113.593 108.800 0.283 0.000 2.591 28 G HA2 -0.297 3.662 3.960 -0.001 0.000 0.298 28 G HA3 -0.297 3.662 3.960 -0.001 0.000 0.298 28 G C -0.012 174.985 174.900 0.162 0.000 1.195 28 G CA 0.408 45.616 45.100 0.179 0.000 0.989 28 G HN 0.709 nan 8.290 nan 0.000 0.551 29 I N 2.752 123.369 120.570 0.078 0.000 2.234 29 I HA 0.462 4.631 4.170 -0.001 0.000 0.287 29 I C 1.479 177.719 176.117 0.206 0.000 1.131 29 I CA 0.900 62.165 61.300 -0.058 0.000 1.335 29 I CB 0.028 37.644 38.000 -0.641 0.000 1.511 29 I HN 1.739 nan 8.210 nan 0.000 0.588 30 G N 2.494 111.480 108.800 0.310 0.000 2.160 30 G HA2 -0.351 3.608 3.960 -0.001 0.000 0.251 30 G HA3 -0.351 3.608 3.960 -0.001 0.000 0.251 30 G C 0.223 175.261 174.900 0.230 0.000 1.008 30 G CA -0.012 45.305 45.100 0.361 0.000 0.724 30 G HN 0.719 nan 8.290 nan 0.000 0.514 31 H N -0.156 119.000 119.070 0.144 0.000 3.004 31 H HA 0.504 5.060 4.556 -0.001 0.000 0.267 31 H C 0.769 176.091 175.328 -0.011 0.000 1.165 31 H CA -0.724 55.354 56.048 0.049 0.000 1.450 31 H CB 0.282 30.097 29.762 0.088 0.000 1.488 31 H HN 0.370 nan 8.280 nan 0.000 0.478 32 L N 5.587 126.551 121.223 -0.432 0.000 2.499 32 L HA 0.021 4.360 4.340 -0.001 0.000 0.273 32 L C -0.119 176.570 176.870 -0.302 0.000 1.195 32 L CA 0.553 55.217 54.840 -0.293 0.000 0.882 32 L CB 0.236 42.149 42.059 -0.244 0.000 1.133 32 L HN 0.855 nan 8.230 nan 0.000 0.483 33 L N 2.997 124.165 121.223 -0.091 0.000 2.189 33 L HA 0.258 4.598 4.340 -0.001 0.000 0.199 33 L C 0.838 177.692 176.870 -0.026 0.000 1.074 33 L CA 0.768 55.605 54.840 -0.004 0.000 0.783 33 L CB -0.101 41.998 42.059 0.068 0.000 0.955 33 L HN 0.790 nan 8.230 nan 0.000 0.460 34 T N -1.773 112.775 114.554 -0.011 0.000 2.886 34 T HA 0.223 4.573 4.350 -0.001 0.000 0.330 34 T C -0.405 174.244 174.700 -0.086 0.000 1.488 34 T CA -0.651 61.427 62.100 -0.036 0.000 1.054 34 T CB 1.566 70.451 68.868 0.030 0.000 1.348 34 T HN 0.010 nan 8.240 nan 0.000 0.489 35 K N 1.169 121.437 120.400 -0.220 0.000 2.393 35 K HA 0.184 4.503 4.320 -0.001 0.000 0.193 35 K C 1.000 177.569 176.600 -0.052 0.000 1.026 35 K CA -0.059 55.983 56.287 -0.408 0.000 1.064 35 K CB 0.354 32.435 32.500 -0.698 0.000 0.833 35 K HN 0.521 nan 8.250 nan 0.000 0.521 36 S N 1.788 117.500 115.700 0.020 0.000 2.572 36 S HA 0.108 4.577 4.470 -0.001 0.000 0.279 36 S C -1.858 172.854 174.600 0.186 0.000 1.341 36 S CA -1.216 57.034 58.200 0.084 0.000 1.043 36 S CB 0.860 64.095 63.200 0.058 0.000 0.887 36 S HN -0.127 nan 8.310 nan 0.000 0.516 37 P HA 0.076 nan 4.420 nan 0.000 0.233 37 P C 0.120 177.603 177.300 0.305 0.000 1.167 37 P CA 0.401 63.614 63.100 0.188 0.000 0.770 37 P CB 0.026 31.790 31.700 0.108 0.000 0.837 38 S N 0.150 115.986 115.700 0.226 0.000 2.474 38 S HA 0.142 4.611 4.470 -0.001 0.000 0.276 38 S C 1.078 175.688 174.600 0.017 0.000 1.227 38 S CA -0.651 57.632 58.200 0.137 0.000 1.050 38 S CB 0.007 63.242 63.200 0.058 0.000 0.939 38 S HN -0.118 nan 8.310 nan 0.000 0.490 39 L N 5.975 127.136 121.223 -0.104 0.000 2.191 39 L HA 0.015 4.354 4.340 -0.001 0.000 0.212 39 L C 1.861 178.560 176.870 -0.285 0.000 1.103 39 L CA 1.740 56.299 54.840 -0.469 0.000 0.769 39 L CB -0.540 41.343 42.059 -0.293 0.000 0.908 39 L HN 0.686 nan 8.230 nan 0.000 0.438 40 N N -0.255 118.366 118.700 -0.131 0.000 2.250 40 N HA -0.030 4.710 4.740 -0.001 0.000 0.181 40 N C 1.806 177.272 175.510 -0.075 0.000 1.017 40 N CA 1.197 54.195 53.050 -0.087 0.000 0.866 40 N CB -0.100 38.361 38.487 -0.044 0.000 0.985 40 N HN 0.480 nan 8.380 nan 0.000 0.429 41 A N 1.234 124.020 122.820 -0.056 0.000 1.972 41 A HA 0.018 4.338 4.320 -0.001 0.000 0.219 41 A C 2.358 179.911 177.584 -0.053 0.000 1.169 41 A CA 1.710 53.728 52.037 -0.032 0.000 0.635 41 A CB -0.532 18.469 19.000 0.002 0.000 0.810 41 A HN 0.309 nan 8.150 nan 0.000 0.446 42 A N -0.099 122.648 122.820 -0.123 0.000 1.873 42 A HA -0.140 4.179 4.320 -0.001 0.000 0.215 42 A C 2.103 179.621 177.584 -0.109 0.000 1.186 42 A CA 1.791 53.741 52.037 -0.146 0.000 0.616 42 A CB -0.404 18.358 19.000 -0.397 0.000 0.823 42 A HN 0.519 nan 8.150 nan 0.000 0.442 43 K N -0.299 120.023 120.400 -0.129 0.000 2.097 43 K HA -0.102 4.217 4.320 -0.001 0.000 0.206 43 K C 2.439 179.013 176.600 -0.044 0.000 1.049 43 K CA 1.341 57.581 56.287 -0.079 0.000 0.933 43 K CB -0.169 32.284 32.500 -0.078 0.000 0.717 43 K HN 0.488 nan 8.250 nan 0.000 0.442 44 S N 0.931 116.606 115.700 -0.041 0.000 2.368 44 S HA -0.141 4.328 4.470 -0.001 0.000 0.224 44 S C 1.826 176.419 174.600 -0.011 0.000 1.029 44 S CA 1.090 59.276 58.200 -0.023 0.000 0.988 44 S CB -0.071 63.116 63.200 -0.021 0.000 0.838 44 S HN 0.176 nan 8.310 nan 0.000 0.462 45 E N 0.871 121.066 120.200 -0.008 0.000 2.110 45 E HA -0.087 4.263 4.350 -0.001 0.000 0.193 45 E C 2.073 178.687 176.600 0.023 0.000 0.988 45 E CA 0.830 57.237 56.400 0.012 0.000 0.804 45 E CB -0.615 29.097 29.700 0.020 0.000 0.745 45 E HN 0.489 nan 8.360 nan 0.000 0.458 46 L N 1.873 123.105 121.223 0.014 0.000 2.017 46 L HA -0.181 4.158 4.340 -0.001 0.000 0.208 46 L C 1.589 178.460 176.870 0.003 0.000 1.073 46 L CA 1.915 56.764 54.840 0.016 0.000 0.745 46 L CB -0.482 41.582 42.059 0.008 0.000 0.894 46 L HN -0.079 nan 8.230 nan 0.000 0.432 47 D N -0.427 119.971 120.400 -0.003 0.000 2.144 47 D HA -0.230 4.409 4.640 -0.001 0.000 0.199 47 D C 2.145 178.444 176.300 -0.003 0.000 0.984 47 D CA 1.371 55.368 54.000 -0.005 0.000 0.834 47 D CB -0.054 40.742 40.800 -0.007 0.000 0.955 47 D HN 0.395 nan 8.370 nan 0.000 0.465 48 K N 0.597 120.998 120.400 0.001 0.000 2.057 48 K HA -0.085 4.234 4.320 -0.001 0.000 0.207 48 K C 1.970 178.572 176.600 0.004 0.000 1.049 48 K CA 1.314 57.603 56.287 0.004 0.000 0.931 48 K CB -0.028 32.477 32.500 0.008 0.000 0.714 48 K HN 0.023 nan 8.250 nan 0.000 0.440 49 A N 0.923 123.746 122.820 0.005 0.000 1.930 49 A HA -0.087 4.232 4.320 -0.001 0.000 0.217 49 A C 1.922 179.488 177.584 -0.028 0.000 1.175 49 A CA 1.204 53.235 52.037 -0.010 0.000 0.627 49 A CB -0.304 18.685 19.000 -0.018 0.000 0.815 49 A HN 0.306 nan 8.150 nan 0.000 0.443 50 I N -1.558 118.998 120.570 -0.022 0.000 3.035 50 I HA 0.125 4.294 4.170 -0.001 0.000 0.271 50 I C 1.768 177.879 176.117 -0.009 0.000 1.190 50 I CA 1.282 62.571 61.300 -0.019 0.000 1.472 50 I CB -1.441 36.550 38.000 -0.015 0.000 1.116 50 I HN 0.517 nan 8.210 nan 0.000 0.443 51 G N 2.853 111.649 108.800 -0.006 0.000 2.149 51 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.235 51 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.235 51 G C 0.326 175.224 174.900 -0.003 0.000 1.018 51 G CA 0.457 45.555 45.100 -0.004 0.000 0.728 51 G HN 0.623 nan 8.290 nan 0.000 0.508 52 R N -2.245 118.253 120.500 -0.003 0.000 2.728 52 R HA 0.519 4.858 4.340 -0.001 0.000 0.274 52 R C -1.083 175.215 176.300 -0.003 0.000 1.030 52 R CA -0.992 55.107 56.100 -0.003 0.000 0.876 52 R CB 0.198 30.497 30.300 -0.002 0.000 1.259 52 R HN 0.009 nan 8.270 nan 0.000 0.468 53 N N 0.579 119.277 118.700 -0.003 0.000 2.415 53 N HA 0.060 4.799 4.740 -0.001 0.000 0.250 53 N C 0.496 176.004 175.510 -0.003 0.000 1.127 53 N CA 0.255 53.302 53.050 -0.004 0.000 0.945 53 N CB 1.307 39.792 38.487 -0.004 0.000 1.196 53 N HN 0.681 nan 8.380 nan 0.000 0.499 54 T N -0.205 114.346 114.554 -0.004 0.000 3.057 54 T HA 0.041 4.391 4.350 -0.001 0.000 0.254 54 T C 0.875 175.574 174.700 -0.002 0.000 1.094 54 T CA -0.107 61.992 62.100 -0.001 0.000 1.088 54 T CB -0.082 68.787 68.868 0.001 0.000 0.934 54 T HN 0.462 nan 8.240 nan 0.000 0.497 55 N N 1.194 119.890 118.700 -0.007 0.000 2.721 55 N HA -0.175 4.564 4.740 -0.001 0.000 0.249 55 N C 0.987 176.493 175.510 -0.007 0.000 1.072 55 N CA 1.374 54.419 53.050 -0.008 0.000 0.710 55 N CB -1.618 36.866 38.487 -0.005 0.000 0.993 55 N HN 1.108 nan 8.380 nan 0.000 0.547 56 G N -3.040 105.756 108.800 -0.008 0.000 2.162 56 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.260 56 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.260 56 G C -0.058 174.854 174.900 0.020 0.000 0.976 56 G CA 0.483 45.582 45.100 -0.002 0.000 0.655 56 G HN 0.791 nan 8.290 nan 0.000 0.533 57 V N 1.820 121.744 119.914 0.018 0.000 2.656 57 V HA 0.769 4.888 4.120 -0.001 0.000 0.307 57 V C 0.448 176.556 176.094 0.023 0.000 1.051 57 V CA -0.421 61.895 62.300 0.027 0.000 0.893 57 V CB 1.890 33.726 31.823 0.022 0.000 0.999 57 V HN 0.700 nan 8.190 nan 0.000 0.426 58 I N 1.251 121.840 120.570 0.031 0.000 2.957 58 I HA 0.876 5.045 4.170 -0.001 0.000 0.310 58 I C 0.277 176.408 176.117 0.024 0.000 1.063 58 I CA -0.550 60.765 61.300 0.025 0.000 1.033 58 I CB 2.540 40.556 38.000 0.027 0.000 1.230 58 I HN 0.656 nan 8.210 nan 0.000 0.447 59 T N -0.427 114.139 114.554 0.019 0.000 2.881 59 T HA 0.296 4.645 4.350 -0.001 0.000 0.278 59 T C 0.799 175.512 174.700 0.022 0.000 0.982 59 T CA -0.442 61.668 62.100 0.017 0.000 0.989 59 T CB 1.744 70.620 68.868 0.013 0.000 1.058 59 T HN 0.907 nan 8.240 nan 0.000 0.529 60 K N 0.168 120.580 120.400 0.019 0.000 2.063 60 K HA -0.172 4.147 4.320 -0.001 0.000 0.208 60 K C 1.529 178.147 176.600 0.031 0.000 1.048 60 K CA 1.896 58.196 56.287 0.022 0.000 0.928 60 K CB -0.392 32.117 32.500 0.014 0.000 0.713 60 K HN 0.606 nan 8.250 nan 0.000 0.442 61 D N 0.725 121.139 120.400 0.024 0.000 2.123 61 D HA -0.161 4.478 4.640 -0.001 0.000 0.196 61 D C 1.705 178.025 176.300 0.034 0.000 0.992 61 D CA 1.329 55.345 54.000 0.026 0.000 0.833 61 D CB -0.107 40.703 40.800 0.015 0.000 0.954 61 D HN 0.393 nan 8.370 nan 0.000 0.455 62 E N 0.416 120.632 120.200 0.027 0.000 2.077 62 E HA -0.125 4.225 4.350 -0.001 0.000 0.193 62 E C 2.107 178.729 176.600 0.037 0.000 0.989 62 E CA 0.994 57.408 56.400 0.023 0.000 0.800 62 E CB -0.067 29.641 29.700 0.013 0.000 0.746 62 E HN 0.211 nan 8.360 nan 0.000 0.452 63 A N 1.388 124.238 122.820 0.050 0.000 1.908 63 A HA -0.265 4.054 4.320 -0.001 0.000 0.218 63 A C 1.932 179.596 177.584 0.134 0.000 1.181 63 A CA 1.664 53.745 52.037 0.073 0.000 0.627 63 A CB -0.440 18.594 19.000 0.057 0.000 0.818 63 A HN 0.170 nan 8.150 nan 0.000 0.445 64 E N -0.712 119.569 120.200 0.135 0.000 2.150 64 E HA -0.178 4.172 4.350 -0.001 0.000 0.193 64 E C 2.068 178.795 176.600 0.213 0.000 0.985 64 E CA 1.275 57.805 56.400 0.217 0.000 0.814 64 E CB -0.084 29.704 29.700 0.146 0.000 0.752 64 E HN 0.669 nan 8.360 nan 0.000 0.466 65 K N 1.009 121.482 120.400 0.122 0.000 2.026 65 K HA -0.141 4.178 4.320 -0.001 0.000 0.208 65 K C 2.050 178.717 176.600 0.112 0.000 1.048 65 K CA 0.981 57.322 56.287 0.090 0.000 0.929 65 K CB -0.048 32.478 32.500 0.045 0.000 0.713 65 K HN 0.054 nan 8.250 nan 0.000 0.439 66 L N 0.151 121.430 121.223 0.093 0.000 2.042 66 L HA -0.184 4.155 4.340 -0.001 0.000 0.210 66 L C 2.448 179.479 176.870 0.268 0.000 1.076 66 L CA 1.003 55.878 54.840 0.057 0.000 0.749 66 L CB -0.528 41.453 42.059 -0.130 0.000 0.893 66 L HN 0.235 nan 8.230 nan 0.000 0.432 67 F N 1.426 121.474 119.950 0.163 0.000 2.102 67 F HA -0.194 4.333 4.527 -0.001 0.000 0.298 67 F C 2.448 178.430 175.800 0.304 0.000 1.105 67 F CA 1.409 59.571 58.000 0.269 0.000 1.239 67 F CB -0.568 38.578 39.000 0.243 0.000 0.991 67 F HN 0.104 nan 8.300 nan 0.000 0.474 68 N N 0.551 119.392 118.700 0.236 0.000 2.104 68 N HA -0.197 4.542 4.740 -0.001 0.000 0.190 68 N C 1.852 177.441 175.510 0.132 0.000 1.024 68 N CA 1.591 54.741 53.050 0.166 0.000 0.853 68 N CB -0.533 38.014 38.487 0.101 0.000 1.008 68 N HN 0.514 nan 8.380 nan 0.000 0.424 69 Q N 0.298 120.178 119.800 0.134 0.000 2.084 69 Q HA -0.113 4.226 4.340 -0.001 0.000 0.202 69 Q C 1.119 177.194 176.000 0.126 0.000 0.978 69 Q CA 1.134 57.002 55.803 0.108 0.000 0.844 69 Q CB -0.009 28.783 28.738 0.091 0.000 0.898 69 Q HN 0.339 nan 8.270 nan 0.000 0.426 70 D N -0.115 120.409 120.400 0.206 0.000 2.117 70 D HA -0.108 4.531 4.640 -0.001 0.000 0.198 70 D C 1.981 178.414 176.300 0.222 0.000 0.982 70 D CA 0.859 54.999 54.000 0.233 0.000 0.828 70 D CB -0.095 40.925 40.800 0.367 0.000 0.967 70 D HN 0.046 nan 8.370 nan 0.000 0.464 71 V N 1.016 121.009 119.914 0.131 0.000 2.307 71 V HA -0.225 3.894 4.120 -0.001 0.000 0.245 71 V C 2.129 178.202 176.094 -0.035 0.000 1.045 71 V CA 1.755 64.015 62.300 -0.067 0.000 1.024 71 V CB -0.464 30.996 31.823 -0.606 0.000 0.651 71 V HN 0.079 nan 8.190 nan 0.000 0.449 72 D N 0.430 120.833 120.400 0.006 0.000 2.116 72 D HA -0.196 4.443 4.640 -0.001 0.000 0.193 72 D C 2.125 178.429 176.300 0.007 0.000 0.998 72 D CA 1.772 55.782 54.000 0.017 0.000 0.836 72 D CB -0.197 40.629 40.800 0.043 0.000 0.951 72 D HN 0.368 nan 8.370 nan 0.000 0.449 73 A N 0.322 123.156 122.820 0.023 0.000 1.933 73 A HA 0.005 4.325 4.320 -0.001 0.000 0.218 73 A C 2.350 179.930 177.584 -0.006 0.000 1.175 73 A CA 2.318 54.360 52.037 0.008 0.000 0.628 73 A CB -1.051 17.959 19.000 0.017 0.000 0.814 73 A HN 0.335 nan 8.150 nan 0.000 0.444 74 A N -0.418 122.412 122.820 0.016 0.000 1.858 74 A HA -0.030 4.289 4.320 -0.001 0.000 0.216 74 A C 2.242 179.799 177.584 -0.044 0.000 1.190 74 A CA 1.906 53.951 52.037 0.015 0.000 0.617 74 A CB -1.141 17.920 19.000 0.101 0.000 0.827 74 A HN 0.427 nan 8.150 nan 0.000 0.443 75 V N 0.093 119.968 119.914 -0.065 0.000 2.252 75 V HA -0.336 3.783 4.120 -0.001 0.000 0.249 75 V C 2.654 178.646 176.094 -0.169 0.000 1.056 75 V CA 2.478 64.691 62.300 -0.146 0.000 1.022 75 V CB -0.909 30.850 31.823 -0.106 0.000 0.641 75 V HN 0.533 nan 8.190 nan 0.000 0.445 76 R N -0.014 120.428 120.500 -0.097 0.000 2.105 76 R HA -0.133 4.206 4.340 -0.001 0.000 0.239 76 R C 2.453 178.706 176.300 -0.079 0.000 1.135 76 R CA 1.474 57.526 56.100 -0.079 0.000 0.967 76 R CB -0.821 29.453 30.300 -0.043 0.000 0.861 76 R HN 0.633 nan 8.270 nan 0.000 0.442 77 G N 0.945 109.703 108.800 -0.070 0.000 2.402 77 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.216 77 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.216 77 G C 1.434 176.287 174.900 -0.078 0.000 1.162 77 G CA 0.477 45.541 45.100 -0.060 0.000 0.777 77 G HN 0.163 nan 8.290 nan 0.000 0.539 78 I N 0.483 120.982 120.570 -0.119 0.000 2.163 78 I HA -0.165 4.004 4.170 -0.001 0.000 0.243 78 I C 2.625 178.646 176.117 -0.160 0.000 1.085 78 I CA 0.885 62.094 61.300 -0.151 0.000 1.347 78 I CB -0.140 37.689 38.000 -0.286 0.000 1.044 78 I HN 0.126 nan 8.210 nan 0.000 0.408 79 L N -0.215 120.889 121.223 -0.198 0.000 2.201 79 L HA -0.132 4.207 4.340 -0.001 0.000 0.212 79 L C 2.375 179.201 176.870 -0.073 0.000 1.105 79 L CA 1.042 55.794 54.840 -0.146 0.000 0.775 79 L CB -0.495 41.478 42.059 -0.143 0.000 0.913 79 L HN 0.159 nan 8.230 nan 0.000 0.440 80 R N -0.442 120.021 120.500 -0.063 0.000 2.300 80 R HA 0.058 4.397 4.340 -0.001 0.000 0.199 80 R C 0.606 176.889 176.300 -0.028 0.000 0.920 80 R CA -0.127 55.951 56.100 -0.038 0.000 1.046 80 R CB 0.012 30.292 30.300 -0.034 0.000 0.984 80 R HN 0.233 nan 8.270 nan 0.000 0.493 81 N N 0.617 119.298 118.700 -0.032 0.000 2.434 81 N HA 0.085 4.825 4.740 -0.001 0.000 0.272 81 N C 0.419 175.925 175.510 -0.007 0.000 1.040 81 N CA 0.086 53.125 53.050 -0.018 0.000 0.956 81 N CB 1.760 40.236 38.487 -0.020 0.000 1.108 81 N HN 0.006 nan 8.380 nan 0.000 0.481 82 A N 4.300 127.119 122.820 -0.001 0.000 2.019 82 A HA -0.123 4.196 4.320 -0.001 0.000 0.219 82 A C 1.837 179.427 177.584 0.011 0.000 1.164 82 A CA 1.417 53.457 52.037 0.005 0.000 0.644 82 A CB -0.003 18.999 19.000 0.004 0.000 0.805 82 A HN 0.722 nan 8.150 nan 0.000 0.449 83 K N -0.652 119.755 120.400 0.012 0.000 2.211 83 K HA 0.271 4.590 4.320 -0.001 0.000 0.201 83 K C 1.619 178.236 176.600 0.028 0.000 1.052 83 K CA 0.551 56.849 56.287 0.019 0.000 0.973 83 K CB -0.093 32.419 32.500 0.020 0.000 0.766 83 K HN 0.459 nan 8.250 nan 0.000 0.466 84 L N 0.259 121.497 121.223 0.026 0.000 2.168 84 L HA 0.047 4.386 4.340 -0.001 0.000 0.203 84 L C 2.334 179.245 176.870 0.068 0.000 1.078 84 L CA 0.687 55.552 54.840 0.042 0.000 0.780 84 L CB -0.302 41.769 42.059 0.019 0.000 0.939 84 L HN 0.072 nan 8.230 nan 0.000 0.451 85 K N 0.780 121.204 120.400 0.039 0.000 2.034 85 K HA -0.201 4.119 4.320 -0.001 0.000 0.214 85 K C -0.569 176.094 176.600 0.105 0.000 1.051 85 K CA 2.033 58.353 56.287 0.056 0.000 0.931 85 K CB -0.841 31.670 32.500 0.018 0.000 0.715 85 K HN 0.158 nan 8.250 nan 0.000 0.446 86 P HA -0.122 nan 4.420 nan 0.000 0.218 86 P C 1.404 178.756 177.300 0.086 0.000 1.149 86 P CA 1.006 64.148 63.100 0.070 0.000 0.817 86 P CB -0.006 31.719 31.700 0.042 0.000 0.785 87 V N -1.117 118.856 119.914 0.098 0.000 2.270 87 V HA -0.256 3.863 4.120 -0.001 0.000 0.245 87 V C 2.463 178.649 176.094 0.154 0.000 1.043 87 V CA 1.693 64.057 62.300 0.107 0.000 1.014 87 V CB -1.590 30.290 31.823 0.094 0.000 0.645 87 V HN -0.011 nan 8.190 nan 0.000 0.447 88 Y N 1.504 121.836 120.300 0.053 0.000 2.128 88 Y HA -0.281 4.267 4.550 -0.003 0.000 0.284 88 Y C 2.413 178.345 175.900 0.052 0.000 1.154 88 Y CA 2.167 60.301 58.100 0.057 0.000 1.149 88 Y CB -0.294 38.190 38.460 0.040 0.000 0.976 88 Y HN 0.302 nan 8.280 nan 0.000 0.505 89 D N -0.832 119.698 120.400 0.216 0.000 2.178 89 D HA -0.169 4.471 4.640 -0.001 0.000 0.201 89 D C 2.395 178.724 176.300 0.048 0.000 0.980 89 D CA 1.599 55.673 54.000 0.124 0.000 0.842 89 D CB -0.467 40.403 40.800 0.117 0.000 0.948 89 D HN 0.488 nan 8.370 nan 0.000 0.472 90 S N -0.548 115.184 115.700 0.054 0.000 2.481 90 S HA -0.012 4.457 4.470 -0.001 0.000 0.231 90 S C 1.036 175.669 174.600 0.056 0.000 0.996 90 S CA 0.008 58.236 58.200 0.048 0.000 0.942 90 S CB -0.173 63.058 63.200 0.051 0.000 0.768 90 S HN 0.099 nan 8.310 nan 0.000 0.520 91 L N 2.801 124.034 121.223 0.017 0.000 2.399 91 L HA 0.390 4.729 4.340 -0.001 0.000 0.265 91 L C 0.558 177.391 176.870 -0.061 0.000 1.089 91 L CA -0.976 53.877 54.840 0.022 0.000 0.802 91 L CB 0.565 42.614 42.059 -0.017 0.000 1.180 91 L HN 0.375 nan 8.230 nan 0.000 0.454 92 D N 0.973 121.340 120.400 -0.054 0.000 2.398 92 D HA 0.089 4.728 4.640 -0.001 0.000 0.247 92 D C 0.771 176.976 176.300 -0.160 0.000 1.227 92 D CA -0.131 53.813 54.000 -0.094 0.000 0.980 92 D CB 1.397 42.138 40.800 -0.098 0.000 1.106 92 D HN 0.570 nan 8.370 nan 0.000 0.493 93 A N 0.723 123.463 122.820 -0.134 0.000 1.908 93 A HA -0.128 4.191 4.320 -0.001 0.000 0.218 93 A C 2.387 179.862 177.584 -0.182 0.000 1.181 93 A CA 1.706 53.668 52.037 -0.125 0.000 0.627 93 A CB -0.936 18.040 19.000 -0.039 0.000 0.818 93 A HN 0.448 nan 8.150 nan 0.000 0.445 94 V N 0.017 119.755 119.914 -0.292 0.000 2.261 94 V HA -0.270 3.849 4.120 -0.001 0.000 0.246 94 V C 2.602 178.369 176.094 -0.544 0.000 1.047 94 V CA 2.245 64.199 62.300 -0.577 0.000 1.015 94 V CB -0.862 30.484 31.823 -0.796 0.000 0.642 94 V HN 0.536 nan 8.190 nan 0.000 0.446 95 R N -0.271 119.974 120.500 -0.425 0.000 2.120 95 R HA -0.135 4.204 4.340 -0.001 0.000 0.234 95 R C 2.497 178.651 176.300 -0.243 0.000 1.123 95 R CA 1.282 57.175 56.100 -0.345 0.000 0.975 95 R CB -0.381 29.810 30.300 -0.182 0.000 0.866 95 R HN 0.486 nan 8.270 nan 0.000 0.446 96 R N 0.410 120.764 120.500 -0.243 0.000 2.091 96 R HA -0.117 4.222 4.340 -0.001 0.000 0.238 96 R C 2.347 178.586 176.300 -0.102 0.000 1.136 96 R CA 1.490 57.431 56.100 -0.266 0.000 0.959 96 R CB -0.374 29.612 30.300 -0.524 0.000 0.856 96 R HN 0.219 nan 8.270 nan 0.000 0.437 97 A N 1.054 123.791 122.820 -0.139 0.000 1.933 97 A HA -0.114 4.205 4.320 -0.001 0.000 0.218 97 A C 2.342 179.836 177.584 -0.149 0.000 1.175 97 A CA 1.638 53.634 52.037 -0.068 0.000 0.628 97 A CB -0.567 18.469 19.000 0.060 0.000 0.814 97 A HN 0.412 nan 8.150 nan 0.000 0.444 98 A N -0.573 122.031 122.820 -0.360 0.000 1.902 98 A HA -0.038 4.281 4.320 -0.001 0.000 0.217 98 A C 2.128 179.524 177.584 -0.312 0.000 1.181 98 A CA 1.695 53.391 52.037 -0.568 0.000 0.623 98 A CB -0.556 17.556 19.000 -1.481 0.000 0.818 98 A HN 0.640 nan 8.150 nan 0.000 0.443 99 L N -0.244 120.933 121.223 -0.077 0.000 2.093 99 L HA -0.026 4.314 4.340 -0.001 0.000 0.208 99 L C 2.174 179.113 176.870 0.115 0.000 1.085 99 L CA 1.452 56.417 54.840 0.208 0.000 0.755 99 L CB -0.299 41.961 42.059 0.335 0.000 0.904 99 L HN 0.426 nan 8.230 nan 0.000 0.435 100 I N -0.352 120.275 120.570 0.096 0.000 2.286 100 I HA -0.286 3.884 4.170 -0.001 0.000 0.248 100 I C 2.339 178.491 176.117 0.058 0.000 1.115 100 I CA 1.237 62.583 61.300 0.077 0.000 1.392 100 I CB -0.575 37.457 38.000 0.053 0.000 1.065 100 I HN 0.429 nan 8.210 nan 0.000 0.418 101 N N 1.410 120.120 118.700 0.017 0.000 2.084 101 N HA -0.190 4.549 4.740 -0.001 0.000 0.190 101 N C 1.959 177.533 175.510 0.106 0.000 1.030 101 N CA 1.734 54.811 53.050 0.045 0.000 0.849 101 N CB -0.084 38.420 38.487 0.030 0.000 1.012 101 N HN 0.282 nan 8.380 nan 0.000 0.423 102 M N -0.052 119.565 119.600 0.028 0.000 2.117 102 M HA -0.128 4.351 4.480 -0.001 0.000 0.262 102 M C 2.209 178.465 176.300 -0.073 0.000 1.065 102 M CA 1.046 56.277 55.300 -0.115 0.000 1.114 102 M CB -0.135 32.276 32.600 -0.315 0.000 1.361 102 M HN -0.052 nan 8.290 nan 0.000 0.408 103 V N -0.161 119.751 119.914 -0.003 0.000 2.343 103 V HA -0.264 3.855 4.120 -0.001 0.000 0.247 103 V C 2.106 178.243 176.094 0.072 0.000 1.051 103 V CA 1.812 64.118 62.300 0.010 0.000 1.036 103 V CB -0.756 31.075 31.823 0.014 0.000 0.654 103 V HN 0.389 nan 8.190 nan 0.000 0.451 104 F N 0.605 120.546 119.950 -0.016 0.000 2.171 104 F HA -0.231 4.295 4.527 -0.002 0.000 0.300 104 F C 2.514 178.334 175.800 0.034 0.000 1.090 104 F CA 2.350 60.361 58.000 0.017 0.000 1.293 104 F CB -0.133 38.894 39.000 0.044 0.000 1.013 104 F HN 0.139 nan 8.300 nan 0.000 0.486 105 Q N 0.018 119.979 119.800 0.270 0.000 2.062 105 Q HA -0.150 4.189 4.340 -0.001 0.000 0.196 105 Q C 2.094 178.138 176.000 0.073 0.000 0.967 105 Q CA 1.802 57.728 55.803 0.206 0.000 0.832 105 Q CB -0.083 28.808 28.738 0.256 0.000 0.899 105 Q HN 0.627 nan 8.270 nan 0.000 0.442 106 M N -2.179 117.429 119.600 0.013 0.000 2.337 106 M HA 0.365 4.844 4.480 -0.001 0.000 0.256 106 M C 0.443 176.729 176.300 -0.024 0.000 1.075 106 M CA 0.711 56.004 55.300 -0.011 0.000 1.024 106 M CB 1.191 33.767 32.600 -0.040 0.000 1.429 106 M HN 0.112 nan 8.290 nan 0.000 0.497 107 G N 2.199 110.973 108.800 -0.042 0.000 2.733 107 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.686 107 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.686 107 G C -0.043 174.837 174.900 -0.034 0.000 1.373 107 G CA 0.097 45.169 45.100 -0.045 0.000 0.838 107 G HN 0.608 nan 8.290 nan 0.000 0.588 108 E N -0.308 119.873 120.200 -0.031 0.000 2.085 108 E HA -0.163 4.186 4.350 -0.001 0.000 0.194 108 E C 2.417 179.013 176.600 -0.007 0.000 0.994 108 E CA 2.108 58.494 56.400 -0.023 0.000 0.801 108 E CB -0.240 29.445 29.700 -0.026 0.000 0.743 108 E HN 0.633 nan 8.360 nan 0.000 0.453 109 T N -0.041 114.511 114.554 -0.003 0.000 2.746 109 T HA -0.104 4.245 4.350 -0.001 0.000 0.267 109 T C 1.725 176.448 174.700 0.039 0.000 1.039 109 T CA 1.244 63.352 62.100 0.012 0.000 1.142 109 T CB -0.619 68.253 68.868 0.005 0.000 0.866 109 T HN 0.415 nan 8.240 nan 0.000 0.444 110 G N 1.164 109.990 108.800 0.043 0.000 2.421 110 G HA2 -0.175 3.784 3.960 -0.001 0.000 0.216 110 G HA3 -0.175 3.784 3.960 -0.001 0.000 0.216 110 G C 1.712 176.716 174.900 0.173 0.000 1.171 110 G CA 0.940 46.100 45.100 0.100 0.000 0.775 110 G HN 0.435 nan 8.290 nan 0.000 0.543 111 V N 1.712 121.649 119.914 0.038 0.000 2.343 111 V HA -0.126 3.993 4.120 -0.001 0.000 0.247 111 V C 3.309 179.460 176.094 0.095 0.000 1.051 111 V CA 1.888 64.162 62.300 -0.044 0.000 1.036 111 V CB -0.929 30.788 31.823 -0.176 0.000 0.654 111 V HN 0.464 nan 8.190 nan 0.000 0.451 112 A N 0.577 123.437 122.820 0.068 0.000 2.131 112 A HA -0.066 4.253 4.320 -0.001 0.000 0.220 112 A C 2.246 179.890 177.584 0.100 0.000 1.158 112 A CA 1.597 53.674 52.037 0.067 0.000 0.665 112 A CB -0.880 18.141 19.000 0.035 0.000 0.795 112 A HN 0.569 nan 8.150 nan 0.000 0.460 113 G N -1.914 106.975 108.800 0.149 0.000 2.650 113 G HA2 0.107 4.066 3.960 -0.001 0.000 0.214 113 G HA3 0.107 4.066 3.960 -0.001 0.000 0.214 113 G C 0.389 175.344 174.900 0.092 0.000 1.136 113 G CA -0.013 45.148 45.100 0.102 0.000 0.789 113 G HN 0.380 nan 8.290 nan 0.000 0.536 114 F N 2.479 122.411 119.950 -0.030 0.000 2.783 114 F HA 0.216 4.742 4.527 -0.003 0.000 0.338 114 F C 2.034 177.816 175.800 -0.031 0.000 1.178 114 F CA -0.459 57.523 58.000 -0.030 0.000 1.343 114 F CB -0.684 38.285 39.000 -0.052 0.000 1.496 114 F HN -0.067 nan 8.300 nan 0.000 0.583 115 T N -0.529 114.069 114.554 0.074 0.000 2.592 115 T HA -0.305 4.044 4.350 -0.001 0.000 0.267 115 T C 2.015 176.732 174.700 0.027 0.000 1.060 115 T CA 2.033 64.156 62.100 0.039 0.000 1.167 115 T CB -0.142 68.732 68.868 0.009 0.000 0.863 115 T HN 0.348 nan 8.240 nan 0.000 0.431 116 N N 1.113 119.821 118.700 0.014 0.000 2.104 116 N HA -0.054 4.685 4.740 -0.001 0.000 0.190 116 N C 2.199 177.716 175.510 0.012 0.000 1.024 116 N CA 1.321 54.373 53.050 0.004 0.000 0.853 116 N CB -0.624 37.858 38.487 -0.009 0.000 1.008 116 N HN 0.346 nan 8.380 nan 0.000 0.424 117 S N 1.285 117.015 115.700 0.050 0.000 2.383 117 S HA 0.049 4.518 4.470 -0.001 0.000 0.227 117 S C 2.194 176.782 174.600 -0.021 0.000 1.026 117 S CA 0.533 58.755 58.200 0.037 0.000 0.981 117 S CB -0.256 63.017 63.200 0.121 0.000 0.818 117 S HN 0.227 nan 8.310 nan 0.000 0.472 118 L N 1.093 122.318 121.223 0.004 0.000 2.046 118 L HA -0.088 4.251 4.340 -0.001 0.000 0.208 118 L C 2.743 179.598 176.870 -0.025 0.000 1.077 118 L CA 1.295 56.124 54.840 -0.018 0.000 0.747 118 L CB -0.432 41.636 42.059 0.015 0.000 0.896 118 L HN 0.243 nan 8.230 nan 0.000 0.432 119 R N 0.243 120.731 120.500 -0.021 0.000 2.081 119 R HA -0.159 4.180 4.340 -0.001 0.000 0.235 119 R C 2.337 178.599 176.300 -0.063 0.000 1.131 119 R CA 1.515 57.595 56.100 -0.034 0.000 0.960 119 R CB -0.142 30.142 30.300 -0.028 0.000 0.856 119 R HN 0.258 nan 8.270 nan 0.000 0.436 120 M N 0.340 119.900 119.600 -0.066 0.000 2.159 120 M HA -0.156 4.323 4.480 -0.001 0.000 0.263 120 M C 2.179 178.389 176.300 -0.151 0.000 1.063 120 M CA 1.497 56.736 55.300 -0.101 0.000 1.110 120 M CB -0.139 32.418 32.600 -0.072 0.000 1.374 120 M HN 0.183 nan 8.290 nan 0.000 0.411 121 L N -0.393 120.769 121.223 -0.102 0.000 2.017 121 L HA -0.254 4.086 4.340 -0.001 0.000 0.208 121 L C 2.648 179.454 176.870 -0.108 0.000 1.073 121 L CA 1.525 56.334 54.840 -0.052 0.000 0.745 121 L CB -0.720 41.317 42.059 -0.037 0.000 0.894 121 L HN 0.374 nan 8.230 nan 0.000 0.432 122 Q N 0.012 119.769 119.800 -0.072 0.000 2.112 122 Q HA -0.273 4.066 4.340 -0.001 0.000 0.206 122 Q C 2.078 177.999 176.000 -0.132 0.000 0.987 122 Q CA 1.723 57.490 55.803 -0.059 0.000 0.858 122 Q CB 0.022 28.741 28.738 -0.032 0.000 0.905 122 Q HN 0.528 nan 8.270 nan 0.000 0.420 123 Q N -0.166 119.524 119.800 -0.183 0.000 2.482 123 Q HA -0.023 4.316 4.340 -0.001 0.000 0.209 123 Q C -0.364 175.402 176.000 -0.389 0.000 0.961 123 Q CA 0.448 56.119 55.803 -0.220 0.000 0.945 123 Q CB 0.328 28.959 28.738 -0.178 0.000 1.012 123 Q HN 0.249 nan 8.270 nan 0.000 0.515 124 K N 0.278 120.275 120.400 -0.671 0.000 3.117 124 K HA -0.191 4.128 4.320 -0.001 0.000 0.269 124 K C -0.672 175.136 176.600 -1.320 0.000 1.098 124 K CA 0.495 55.930 56.287 -1.420 0.000 0.785 124 K CB -1.358 30.589 32.500 -0.923 0.000 1.242 124 K HN 0.244 nan 8.250 nan 0.000 0.491 125 R N 0.382 120.415 120.500 -0.778 0.000 3.171 125 R HA 0.108 4.447 4.340 -0.001 0.000 0.241 125 R C 0.726 176.892 176.300 -0.223 0.000 1.421 125 R CA -0.353 55.493 56.100 -0.422 0.000 1.444 125 R CB -0.152 30.012 30.300 -0.226 0.000 1.247 125 R HN 0.282 nan 8.270 nan 0.000 0.636 126 W N 0.807 122.104 121.300 -0.005 0.000 2.333 126 W HA -0.203 4.457 4.660 0.000 0.000 0.316 126 W C 1.268 177.795 176.519 0.013 0.000 1.215 126 W CA 0.468 57.819 57.345 0.009 0.000 1.278 126 W CB -0.083 29.392 29.460 0.025 0.000 1.154 126 W HN 0.369 nan 8.180 nan 0.000 0.486 127 D N 0.288 120.821 120.400 0.222 0.000 2.117 127 D HA -0.158 4.481 4.640 -0.001 0.000 0.197 127 D C 1.811 178.160 176.300 0.081 0.000 0.987 127 D CA 1.614 55.693 54.000 0.131 0.000 0.829 127 D CB -0.612 40.242 40.800 0.090 0.000 0.961 127 D HN 0.321 nan 8.370 nan 0.000 0.460 128 E N 0.630 120.858 120.200 0.046 0.000 2.077 128 E HA -0.106 4.243 4.350 -0.001 0.000 0.193 128 E C 2.099 178.714 176.600 0.025 0.000 0.989 128 E CA 1.038 57.447 56.400 0.016 0.000 0.800 128 E CB -0.097 29.592 29.700 -0.018 0.000 0.746 128 E HN 0.216 nan 8.360 nan 0.000 0.452 129 A N 1.606 124.451 122.820 0.041 0.000 1.902 129 A HA -0.088 4.231 4.320 -0.001 0.000 0.217 129 A C 2.415 180.040 177.584 0.068 0.000 1.181 129 A CA 1.593 53.653 52.037 0.038 0.000 0.623 129 A CB -0.633 18.395 19.000 0.047 0.000 0.818 129 A HN 0.288 nan 8.150 nan 0.000 0.443 130 A N -0.526 122.357 122.820 0.106 0.000 1.902 130 A HA -0.007 4.312 4.320 -0.001 0.000 0.217 130 A C 2.242 179.858 177.584 0.052 0.000 1.181 130 A CA 1.817 53.923 52.037 0.116 0.000 0.623 130 A CB -0.941 18.136 19.000 0.129 0.000 0.818 130 A HN 0.372 nan 8.150 nan 0.000 0.443 131 V N 1.217 121.146 119.914 0.026 0.000 2.261 131 V HA -0.275 3.844 4.120 -0.001 0.000 0.246 131 V C 2.557 178.639 176.094 -0.020 0.000 1.047 131 V CA 2.182 64.471 62.300 -0.018 0.000 1.015 131 V CB -0.937 30.879 31.823 -0.011 0.000 0.642 131 V HN 0.768 nan 8.190 nan 0.000 0.446 132 N N 0.232 118.941 118.700 0.015 0.000 2.166 132 N HA -0.147 4.592 4.740 -0.001 0.000 0.186 132 N C 1.874 177.438 175.510 0.091 0.000 1.019 132 N CA 1.464 54.532 53.050 0.030 0.000 0.856 132 N CB -0.116 38.388 38.487 0.028 0.000 0.993 132 N HN 0.449 nan 8.380 nan 0.000 0.426 133 L N 0.952 122.266 121.223 0.152 0.000 2.131 133 L HA -0.145 4.194 4.340 -0.001 0.000 0.210 133 L C 2.547 179.600 176.870 0.304 0.000 1.092 133 L CA 1.418 56.465 54.840 0.344 0.000 0.759 133 L CB -0.426 41.866 42.059 0.388 0.000 0.903 133 L HN 0.280 nan 8.230 nan 0.000 0.435 134 S N -0.856 114.829 115.700 -0.024 0.000 2.481 134 S HA -0.114 4.355 4.470 -0.001 0.000 0.231 134 S C 1.112 175.540 174.600 -0.286 0.000 0.996 134 S CA 0.399 58.299 58.200 -0.501 0.000 0.942 134 S CB -0.279 62.346 63.200 -0.960 0.000 0.768 134 S HN 0.324 nan 8.310 nan 0.000 0.520 135 K N 2.962 123.325 120.400 -0.062 0.000 2.518 135 K HA 0.294 4.613 4.320 -0.001 0.000 0.244 135 K C -0.483 176.152 176.600 0.058 0.000 1.232 135 K CA -0.161 56.123 56.287 -0.005 0.000 1.189 135 K CB 0.107 32.596 32.500 -0.018 0.000 1.737 135 K HN 0.526 nan 8.250 nan 0.000 0.333 136 S N -1.108 114.685 115.700 0.155 0.000 2.570 136 S HA 0.289 4.758 4.470 -0.001 0.000 0.270 136 S C 0.573 175.328 174.600 0.258 0.000 1.149 136 S CA -1.167 57.151 58.200 0.198 0.000 0.837 136 S CB 2.029 65.481 63.200 0.420 0.000 1.124 136 S HN 0.481 nan 8.310 nan 0.000 0.465 137 R N -0.137 120.493 120.500 0.216 0.000 2.091 137 R HA -0.143 4.196 4.340 -0.001 0.000 0.238 137 R C 1.884 178.369 176.300 0.307 0.000 1.136 137 R CA 2.178 58.405 56.100 0.211 0.000 0.959 137 R CB -0.517 29.882 30.300 0.165 0.000 0.856 137 R HN 0.799 nan 8.270 nan 0.000 0.437 138 W N 0.642 122.076 121.300 0.223 0.000 2.302 138 W HA -0.323 4.337 4.660 -0.000 0.000 0.320 138 W C 1.888 178.540 176.519 0.221 0.000 1.241 138 W CA 2.036 59.526 57.345 0.243 0.000 1.264 138 W CB -0.962 28.714 29.460 0.360 0.000 1.154 138 W HN 0.226 nan 8.180 nan 0.000 0.483 139 Y N 1.393 121.693 120.300 0.002 0.000 2.200 139 Y HA -0.186 4.363 4.550 -0.001 0.000 0.290 139 Y C 2.169 177.985 175.900 -0.139 0.000 1.137 139 Y CA 2.669 60.607 58.100 -0.270 0.000 1.163 139 Y CB -0.926 37.477 38.460 -0.095 0.000 0.988 139 Y HN 0.024 nan 8.280 nan 0.000 0.518 140 N N -0.723 118.034 118.700 0.095 0.000 2.244 140 N HA -0.161 4.578 4.740 -0.001 0.000 0.183 140 N C 1.646 177.122 175.510 -0.057 0.000 1.016 140 N CA 1.212 54.269 53.050 0.013 0.000 0.866 140 N CB -0.030 38.517 38.487 0.099 0.000 0.980 140 N HN 0.326 nan 8.380 nan 0.000 0.430 141 Q N -0.452 119.336 119.800 -0.020 0.000 2.123 141 Q HA 0.059 4.398 4.340 -0.001 0.000 0.196 141 Q C 0.518 176.475 176.000 -0.073 0.000 0.958 141 Q CA 1.083 56.876 55.803 -0.017 0.000 0.841 141 Q CB -0.050 28.720 28.738 0.053 0.000 0.915 141 Q HN 0.414 nan 8.270 nan 0.000 0.455 142 T N -1.562 112.908 114.554 -0.141 0.000 3.466 142 T HA 0.295 4.644 4.350 -0.001 0.000 0.297 142 T C -2.276 172.211 174.700 -0.355 0.000 1.640 142 T CA -1.573 60.421 62.100 -0.177 0.000 1.631 142 T CB 1.229 70.053 68.868 -0.073 0.000 0.928 142 T HN -0.085 nan 8.240 nan 0.000 0.688 143 P HA -0.093 nan 4.420 nan 0.000 0.216 143 P C 1.238 178.274 177.300 -0.440 0.000 1.153 143 P CA 1.100 63.826 63.100 -0.623 0.000 0.848 143 P CB 0.210 31.565 31.700 -0.575 0.000 0.787 144 N N -0.188 118.350 118.700 -0.270 0.000 2.142 144 N HA -0.131 4.608 4.740 -0.001 0.000 0.186 144 N C 2.008 177.416 175.510 -0.171 0.000 1.023 144 N CA 0.931 53.866 53.050 -0.192 0.000 0.852 144 N CB -0.726 37.681 38.487 -0.134 0.000 0.998 144 N HN 0.212 nan 8.380 nan 0.000 0.424 145 R N 0.942 121.354 120.500 -0.147 0.000 2.066 145 R HA 0.029 4.368 4.340 -0.001 0.000 0.232 145 R C 2.018 178.263 176.300 -0.091 0.000 1.131 145 R CA 1.297 57.359 56.100 -0.063 0.000 0.955 145 R CB -0.227 30.093 30.300 0.033 0.000 0.851 145 R HN 0.138 nan 8.270 nan 0.000 0.432 146 A N 1.514 124.121 122.820 -0.354 0.000 1.908 146 A HA -0.195 4.125 4.320 -0.001 0.000 0.218 146 A C 2.018 179.475 177.584 -0.212 0.000 1.181 146 A CA 1.739 53.370 52.037 -0.676 0.000 0.627 146 A CB -0.393 17.790 19.000 -1.362 0.000 0.818 146 A HN 0.382 nan 8.150 nan 0.000 0.445 147 K N -0.706 119.610 120.400 -0.140 0.000 2.063 147 K HA -0.144 4.175 4.320 -0.001 0.000 0.208 147 K C 2.338 178.941 176.600 0.005 0.000 1.048 147 K CA 1.485 57.774 56.287 0.003 0.000 0.928 147 K CB -0.212 32.269 32.500 -0.031 0.000 0.713 147 K HN 0.413 nan 8.250 nan 0.000 0.442 148 R N 0.470 120.935 120.500 -0.058 0.000 2.073 148 R HA -0.116 4.223 4.340 -0.001 0.000 0.234 148 R C 2.348 178.705 176.300 0.096 0.000 1.134 148 R CA 1.419 57.457 56.100 -0.103 0.000 0.952 148 R CB -0.521 29.561 30.300 -0.363 0.000 0.850 148 R HN 0.024 nan 8.270 nan 0.000 0.433 149 V N 1.355 121.389 119.914 0.200 0.000 2.343 149 V HA -0.226 3.894 4.120 -0.001 0.000 0.247 149 V C 2.273 178.510 176.094 0.238 0.000 1.051 149 V CA 1.661 64.113 62.300 0.253 0.000 1.036 149 V CB -0.372 31.719 31.823 0.446 0.000 0.654 149 V HN 0.276 nan 8.190 nan 0.000 0.451 150 I N -0.091 120.676 120.570 0.329 0.000 2.226 150 I HA -0.230 3.939 4.170 -0.001 0.000 0.245 150 I C 2.529 178.784 176.117 0.230 0.000 1.100 150 I CA 1.778 63.299 61.300 0.367 0.000 1.374 150 I CB -0.556 37.620 38.000 0.292 0.000 1.057 150 I HN 0.301 nan 8.210 nan 0.000 0.413 151 T N -0.060 114.573 114.554 0.131 0.000 2.788 151 T HA -0.156 4.193 4.350 -0.001 0.000 0.268 151 T C 1.882 176.594 174.700 0.020 0.000 1.044 151 T CA 1.916 64.057 62.100 0.069 0.000 1.139 151 T CB -0.298 68.591 68.868 0.034 0.000 0.867 151 T HN 0.375 nan 8.240 nan 0.000 0.454 152 T N 1.612 116.164 114.554 -0.003 0.000 2.720 152 T HA -0.053 4.297 4.350 -0.001 0.000 0.268 152 T C 1.517 176.084 174.700 -0.221 0.000 1.037 152 T CA 1.035 63.043 62.100 -0.154 0.000 1.144 152 T CB -0.433 68.315 68.868 -0.200 0.000 0.864 152 T HN 0.274 nan 8.240 nan 0.000 0.444 153 F N 1.098 120.988 119.950 -0.100 0.000 2.206 153 F HA 0.150 4.677 4.527 -0.001 0.000 0.298 153 F C 2.560 178.218 175.800 -0.235 0.000 1.090 153 F CA 0.477 58.386 58.000 -0.152 0.000 1.323 153 F CB -0.358 38.657 39.000 0.024 0.000 1.028 153 F HN -0.035 nan 8.300 nan 0.000 0.492 154 R N -0.240 120.314 120.500 0.090 0.000 2.075 154 R HA -0.130 4.209 4.340 -0.001 0.000 0.232 154 R C 2.165 178.387 176.300 -0.131 0.000 1.126 154 R CA 2.017 58.146 56.100 0.048 0.000 0.963 154 R CB -0.340 30.017 30.300 0.095 0.000 0.858 154 R HN 0.415 nan 8.270 nan 0.000 0.435 155 T N -4.737 109.715 114.554 -0.170 0.000 3.023 155 T HA 0.167 4.516 4.350 -0.001 0.000 0.249 155 T C 1.246 175.767 174.700 -0.299 0.000 1.050 155 T CA 0.620 62.606 62.100 -0.191 0.000 1.088 155 T CB 0.661 69.466 68.868 -0.105 0.000 0.946 155 T HN 0.349 nan 8.240 nan 0.000 0.480 156 G N 1.829 110.396 108.800 -0.389 0.000 2.176 156 G HA2 -0.182 3.777 3.960 -0.001 0.000 0.252 156 G HA3 -0.182 3.777 3.960 -0.001 0.000 0.252 156 G C 0.209 174.878 174.900 -0.384 0.000 1.024 156 G CA 0.811 45.649 45.100 -0.437 0.000 0.755 156 G HN 1.296 nan 8.290 nan 0.000 0.507 157 T N -4.768 109.581 114.554 -0.342 0.000 2.864 157 T HA 0.597 4.946 4.350 -0.001 0.000 0.289 157 T C 0.288 174.808 174.700 -0.300 0.000 1.082 157 T CA -0.539 61.386 62.100 -0.293 0.000 1.009 157 T CB 1.275 70.082 68.868 -0.102 0.000 1.234 157 T HN 0.330 nan 8.240 nan 0.000 0.526 158 W N 0.421 121.721 121.300 -0.001 0.000 3.325 158 W HA 0.262 4.921 4.660 -0.001 0.000 0.370 158 W C 0.800 177.377 176.519 0.096 0.000 1.169 158 W CA -0.594 56.784 57.345 0.054 0.000 1.874 158 W CB 0.064 29.538 29.460 0.023 0.000 1.076 158 W HN 0.725 nan 8.180 nan 0.000 0.684 159 D N 0.930 121.457 120.400 0.212 0.000 2.158 159 D HA -0.230 4.409 4.640 -0.001 0.000 0.197 159 D C 2.225 178.597 176.300 0.119 0.000 0.995 159 D CA 1.800 55.884 54.000 0.141 0.000 0.846 159 D CB -0.560 40.279 40.800 0.065 0.000 0.941 159 D HN 0.207 nan 8.370 nan 0.000 0.456 160 A N -0.509 122.375 122.820 0.107 0.000 2.121 160 A HA -0.141 4.179 4.320 -0.001 0.000 0.218 160 A C 1.375 178.854 177.584 -0.175 0.000 1.154 160 A CA 0.796 52.798 52.037 -0.058 0.000 0.679 160 A CB -0.590 18.334 19.000 -0.126 0.000 0.795 160 A HN 0.277 nan 8.150 nan 0.000 0.458 161 Y N -0.162 120.204 120.300 0.109 0.000 2.457 161 Y HA 0.228 4.777 4.550 -0.002 0.000 0.263 161 Y C 0.891 176.818 175.900 0.046 0.000 1.164 161 Y CA 0.082 58.233 58.100 0.085 0.000 1.274 161 Y CB 0.221 38.752 38.460 0.118 0.000 1.097 161 Y HN 0.173 nan 8.280 nan 0.000 0.523 162 K N 0.000 120.490 120.400 0.150 0.000 2.780 162 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 162 K CA 0.000 56.340 56.287 0.088 0.000 0.838 162 K CB 0.000 32.551 32.500 0.084 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543