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 114l_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKTELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN 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 0.000 175.764 176.300 -0.894 0.000 1.140 1 M CA 0.000 54.791 55.300 -0.849 0.000 0.988 1 M CB 0.000 31.758 32.600 -1.404 0.000 1.302 2 N N 1.777 120.045 118.700 -0.721 0.000 3.039 2 N HA 0.482 5.221 4.740 -0.001 0.000 0.257 2 N C -0.076 175.264 175.510 -0.283 0.000 1.497 2 N CA -0.666 52.166 53.050 -0.363 0.000 0.861 2 N CB 0.291 38.731 38.487 -0.080 0.000 1.479 2 N HN 0.628 nan 8.380 nan 0.000 0.547 3 I N -0.336 120.180 120.570 -0.090 0.000 2.194 3 I HA -0.081 4.089 4.170 -0.001 0.000 0.246 3 I C 1.172 177.124 176.117 -0.275 0.000 1.093 3 I CA 1.543 62.734 61.300 -0.181 0.000 1.355 3 I CB -0.441 37.425 38.000 -0.223 0.000 1.046 3 I HN 0.594 nan 8.210 nan 0.000 0.413 4 F N 0.949 120.812 119.950 -0.145 0.000 2.102 4 F HA -0.176 4.350 4.527 -0.001 0.000 0.298 4 F C 2.515 178.351 175.800 0.059 0.000 1.105 4 F CA 1.948 59.910 58.000 -0.064 0.000 1.239 4 F CB -0.780 38.160 39.000 -0.100 0.000 0.991 4 F HN 0.108 nan 8.300 nan 0.000 0.474 5 E N -0.215 120.042 120.200 0.095 0.000 2.106 5 E HA -0.244 4.105 4.350 -0.001 0.000 0.192 5 E C 2.200 178.733 176.600 -0.110 0.000 0.984 5 E CA 1.200 57.586 56.400 -0.023 0.000 0.806 5 E CB -0.276 29.343 29.700 -0.135 0.000 0.750 5 E HN 0.419 nan 8.360 nan 0.000 0.458 6 M N 0.690 120.139 119.600 -0.253 0.000 2.067 6 M HA -0.185 4.294 4.480 -0.001 0.000 0.260 6 M C 2.101 178.304 176.300 -0.162 0.000 1.069 6 M CA 1.579 56.643 55.300 -0.394 0.000 1.117 6 M CB -0.015 32.302 32.600 -0.472 0.000 1.334 6 M HN 0.132 nan 8.290 nan 0.000 0.407 7 L N -0.315 120.845 121.223 -0.105 0.000 2.201 7 L HA -0.176 4.164 4.340 -0.001 0.000 0.212 7 L C 2.561 179.388 176.870 -0.072 0.000 1.105 7 L CA 0.888 55.670 54.840 -0.096 0.000 0.775 7 L CB -0.562 41.357 42.059 -0.234 0.000 0.913 7 L HN 0.342 nan 8.230 nan 0.000 0.440 8 R N 0.791 121.285 120.500 -0.011 0.000 2.115 8 R HA -0.113 4.227 4.340 -0.001 0.000 0.230 8 R C 2.009 178.283 176.300 -0.043 0.000 1.111 8 R CA 1.463 57.504 56.100 -0.100 0.000 0.976 8 R CB -0.378 29.909 30.300 -0.022 0.000 0.870 8 R HN 0.251 nan 8.270 nan 0.000 0.445 9 I N 0.472 121.055 120.570 0.022 0.000 2.252 9 I HA -0.220 3.950 4.170 -0.001 0.000 0.245 9 I C 1.397 177.568 176.117 0.089 0.000 1.102 9 I CA 1.446 62.791 61.300 0.076 0.000 1.385 9 I CB -0.211 37.898 38.000 0.182 0.000 1.064 9 I HN 0.193 nan 8.210 nan 0.000 0.414 10 D N 0.376 120.850 120.400 0.124 0.000 2.144 10 D HA -0.130 4.510 4.640 -0.001 0.000 0.200 10 D C 2.046 178.397 176.300 0.085 0.000 0.978 10 D CA 1.085 55.162 54.000 0.129 0.000 0.833 10 D CB -0.032 40.879 40.800 0.184 0.000 0.961 10 D HN 0.349 nan 8.370 nan 0.000 0.470 11 E N 0.016 120.242 120.200 0.044 0.000 2.307 11 E HA 0.217 4.566 4.350 -0.001 0.000 0.195 11 E C 1.393 178.000 176.600 0.011 0.000 0.975 11 E CA 0.474 56.912 56.400 0.064 0.000 0.878 11 E CB 0.707 30.448 29.700 0.069 0.000 0.845 11 E HN 0.185 nan 8.360 nan 0.000 0.488 12 G N 1.679 110.454 108.800 -0.041 0.000 2.750 12 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.228 12 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.228 12 G C -0.875 173.967 174.900 -0.097 0.000 1.367 12 G CA -0.081 44.975 45.100 -0.072 0.000 0.871 12 G HN 0.202 nan 8.290 nan 0.000 0.560 13 L N -0.266 120.896 121.223 -0.101 0.000 2.438 13 L HA 0.896 5.235 4.340 -0.001 0.000 0.270 13 L C -0.119 176.699 176.870 -0.086 0.000 0.972 13 L CA -0.678 54.113 54.840 -0.081 0.000 0.831 13 L CB 1.807 43.824 42.059 -0.070 0.000 1.273 13 L HN 0.811 nan 8.230 nan 0.000 0.405 14 R N 5.398 125.871 120.500 -0.045 0.000 2.575 14 R HA 0.487 4.826 4.340 -0.001 0.000 0.293 14 R C -0.136 176.215 176.300 0.085 0.000 0.983 14 R CA -0.686 55.390 56.100 -0.041 0.000 0.887 14 R CB 1.858 32.013 30.300 -0.243 0.000 1.184 14 R HN 0.725 nan 8.270 nan 0.000 0.445 15 L N 1.636 122.894 121.223 0.059 0.000 2.607 15 L HA 0.230 4.569 4.340 -0.001 0.000 0.228 15 L C 0.080 177.002 176.870 0.088 0.000 1.123 15 L CA 0.646 55.528 54.840 0.070 0.000 0.890 15 L CB -0.115 41.966 42.059 0.038 0.000 1.103 15 L HN 0.338 nan 8.230 nan 0.000 0.468 16 K N 0.406 120.879 120.400 0.121 0.000 2.328 16 K HA 0.505 4.824 4.320 -0.001 0.000 0.246 16 K C -0.407 176.315 176.600 0.203 0.000 0.955 16 K CA -0.947 55.413 56.287 0.122 0.000 0.817 16 K CB 2.767 35.323 32.500 0.093 0.000 1.208 16 K HN -0.123 nan 8.250 nan 0.000 0.432 17 I N 3.153 123.811 120.570 0.147 0.000 2.845 17 I HA -0.131 4.038 4.170 -0.001 0.000 0.296 17 I C -0.202 176.074 176.117 0.265 0.000 1.216 17 I CA 0.557 61.946 61.300 0.149 0.000 1.438 17 I CB -0.316 37.708 38.000 0.041 0.000 1.342 17 I HN 0.560 nan 8.210 nan 0.000 0.577 18 Y N 4.276 124.683 120.300 0.178 0.000 2.677 18 Y HA 0.644 5.194 4.550 -0.001 0.000 0.334 18 Y C -1.152 174.851 175.900 0.171 0.000 1.154 18 Y CA -1.621 56.573 58.100 0.156 0.000 1.070 18 Y CB 0.914 39.429 38.460 0.091 0.000 1.294 18 Y HN 0.254 nan 8.280 nan 0.000 0.475 19 K N 2.219 122.714 120.400 0.160 0.000 2.185 19 K HA 0.212 4.532 4.320 -0.001 0.000 0.269 19 K C -0.842 175.799 176.600 0.069 0.000 0.987 19 K CA -0.808 55.451 56.287 -0.046 0.000 0.865 19 K CB 1.176 33.605 32.500 -0.119 0.000 1.090 19 K HN 0.851 nan 8.250 nan 0.000 0.450 20 D N 0.687 121.063 120.400 -0.041 0.000 2.376 20 D HA -0.085 4.554 4.640 -0.001 0.000 0.268 20 D C 1.176 177.493 176.300 0.027 0.000 1.252 20 D CA -0.101 53.950 54.000 0.084 0.000 1.041 20 D CB -0.059 40.785 40.800 0.075 0.000 1.109 20 D HN 0.560 nan 8.370 nan 0.000 0.552 21 T N -3.201 111.379 114.554 0.044 0.000 2.962 21 T HA -0.117 4.233 4.350 -0.001 0.000 0.270 21 T C 1.036 175.688 174.700 -0.080 0.000 1.088 21 T CA 0.857 62.957 62.100 0.001 0.000 1.127 21 T CB -0.233 68.654 68.868 0.031 0.000 0.883 21 T HN 0.401 nan 8.240 nan 0.000 0.493 22 E N 0.866 120.966 120.200 -0.167 0.000 2.474 22 E HA 0.261 4.610 4.350 -0.001 0.000 0.195 22 E C 1.551 177.778 176.600 -0.621 0.000 1.039 22 E CA 0.499 56.677 56.400 -0.369 0.000 0.881 22 E CB 0.193 29.642 29.700 -0.418 0.000 0.970 22 E HN 0.732 nan 8.360 nan 0.000 0.486 23 G N 1.278 109.815 108.800 -0.439 0.000 2.141 23 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.242 23 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.242 23 G C -0.265 174.352 174.900 -0.471 0.000 0.982 23 G CA -0.038 44.819 45.100 -0.405 0.000 0.662 23 G HN 0.145 nan 8.290 nan 0.000 0.527 24 Y N -0.400 119.781 120.300 -0.198 0.000 2.320 24 Y HA 0.621 5.171 4.550 -0.001 0.000 0.324 24 Y C 0.797 176.524 175.900 -0.289 0.000 1.190 24 Y CA -1.892 56.061 58.100 -0.246 0.000 1.215 24 Y CB 0.421 38.805 38.460 -0.128 0.000 1.221 24 Y HN 0.156 nan 8.280 nan 0.000 0.486 25 Y N 1.415 121.766 120.300 0.085 0.000 2.632 25 Y HA 0.240 4.790 4.550 -0.001 0.000 0.329 25 Y C 0.628 176.445 175.900 -0.139 0.000 1.174 25 Y CA 0.117 58.187 58.100 -0.051 0.000 1.469 25 Y CB 0.047 38.498 38.460 -0.016 0.000 1.242 25 Y HN 0.522 nan 8.280 nan 0.000 0.540 26 T N 4.474 118.928 114.554 -0.167 0.000 2.841 26 T HA 0.724 5.074 4.350 -0.001 0.000 0.296 26 T C -1.224 173.267 174.700 -0.348 0.000 1.166 26 T CA -0.732 61.167 62.100 -0.334 0.000 1.007 26 T CB 2.143 70.650 68.868 -0.602 0.000 1.253 26 T HN 0.507 nan 8.240 nan 0.000 0.511 27 I N -0.550 119.994 120.570 -0.044 0.000 3.093 27 I HA 0.567 4.736 4.170 -0.001 0.000 0.308 27 I C 0.557 176.856 176.117 0.303 0.000 1.303 27 I CA 0.320 61.733 61.300 0.188 0.000 0.975 27 I CB 1.613 39.701 38.000 0.148 0.000 1.286 27 I HN 0.925 nan 8.210 nan 0.000 0.459 28 G N 4.563 113.536 108.800 0.289 0.000 2.561 28 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.289 28 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.289 28 G C -0.100 174.899 174.900 0.165 0.000 1.169 28 G CA 0.334 45.544 45.100 0.183 0.000 0.980 28 G HN 0.741 nan 8.290 nan 0.000 0.550 29 I N 2.708 123.333 120.570 0.091 0.000 2.318 29 I HA 0.471 4.640 4.170 -0.001 0.000 0.285 29 I C 1.417 177.665 176.117 0.219 0.000 1.127 29 I CA 0.761 62.034 61.300 -0.045 0.000 1.243 29 I CB 0.170 37.796 38.000 -0.624 0.000 1.498 29 I HN 1.791 nan 8.210 nan 0.000 0.535 30 G N 2.849 111.842 108.800 0.322 0.000 2.198 30 G HA2 -0.345 3.614 3.960 -0.001 0.000 0.260 30 G HA3 -0.345 3.614 3.960 -0.001 0.000 0.260 30 G C 0.160 175.221 174.900 0.269 0.000 1.025 30 G CA 0.026 45.356 45.100 0.384 0.000 0.769 30 G HN 0.748 nan 8.290 nan 0.000 0.507 31 H N -0.310 118.856 119.070 0.160 0.000 2.911 31 H HA 0.521 5.076 4.556 -0.001 0.000 0.273 31 H C 0.670 175.995 175.328 -0.005 0.000 1.157 31 H CA -0.770 55.314 56.048 0.060 0.000 1.402 31 H CB 0.377 30.195 29.762 0.094 0.000 1.463 31 H HN 0.388 nan 8.280 nan 0.000 0.475 32 L N 5.602 126.563 121.223 -0.435 0.000 2.455 32 L HA 0.085 4.424 4.340 -0.001 0.000 0.272 32 L C -0.192 176.490 176.870 -0.312 0.000 1.174 32 L CA 0.436 55.102 54.840 -0.290 0.000 0.869 32 L CB 0.310 42.220 42.059 -0.247 0.000 1.130 32 L HN 0.850 nan 8.230 nan 0.000 0.474 33 L N 3.027 124.188 121.223 -0.104 0.000 2.189 33 L HA 0.258 4.598 4.340 -0.001 0.000 0.199 33 L C 0.861 177.710 176.870 -0.035 0.000 1.074 33 L CA 0.781 55.611 54.840 -0.017 0.000 0.783 33 L CB -0.108 41.987 42.059 0.060 0.000 0.955 33 L HN 0.798 nan 8.230 nan 0.000 0.460 34 T N -1.943 112.600 114.554 -0.018 0.000 2.830 34 T HA 0.220 4.569 4.350 -0.001 0.000 0.322 34 T C -0.377 174.261 174.700 -0.104 0.000 1.501 34 T CA -0.646 61.426 62.100 -0.046 0.000 1.036 34 T CB 1.610 70.493 68.868 0.026 0.000 1.379 34 T HN -0.019 nan 8.240 nan 0.000 0.493 35 K N 1.028 121.287 120.400 -0.235 0.000 2.393 35 K HA 0.189 4.508 4.320 -0.001 0.000 0.193 35 K C 0.912 177.485 176.600 -0.045 0.000 1.026 35 K CA -0.071 55.958 56.287 -0.429 0.000 1.064 35 K CB 0.390 32.529 32.500 -0.602 0.000 0.833 35 K HN 0.492 nan 8.250 nan 0.000 0.521 36 S N 1.716 117.434 115.700 0.029 0.000 2.576 36 S HA 0.116 4.585 4.470 -0.001 0.000 0.276 36 S C -1.840 172.878 174.600 0.197 0.000 1.339 36 S CA -1.309 56.948 58.200 0.094 0.000 1.039 36 S CB 0.843 64.084 63.200 0.068 0.000 0.902 36 S HN -0.100 nan 8.310 nan 0.000 0.516 37 P HA 0.064 nan 4.420 nan 0.000 0.233 37 P C 0.153 177.634 177.300 0.301 0.000 1.167 37 P CA 0.367 63.579 63.100 0.187 0.000 0.770 37 P CB -0.023 31.741 31.700 0.108 0.000 0.837 38 S N 0.219 116.055 115.700 0.226 0.000 2.474 38 S HA 0.148 4.618 4.470 -0.001 0.000 0.276 38 S C 1.079 175.696 174.600 0.028 0.000 1.227 38 S CA -0.677 57.606 58.200 0.140 0.000 1.050 38 S CB 0.003 63.239 63.200 0.060 0.000 0.939 38 S HN -0.122 nan 8.310 nan 0.000 0.490 39 L N 6.001 127.167 121.223 -0.094 0.000 2.191 39 L HA 0.011 4.350 4.340 -0.001 0.000 0.212 39 L C 1.821 178.525 176.870 -0.278 0.000 1.103 39 L CA 1.759 56.324 54.840 -0.458 0.000 0.769 39 L CB -0.613 41.262 42.059 -0.306 0.000 0.908 39 L HN 0.673 nan 8.230 nan 0.000 0.438 40 N N -0.062 118.562 118.700 -0.127 0.000 2.216 40 N HA -0.045 4.694 4.740 -0.001 0.000 0.183 40 N C 1.819 177.283 175.510 -0.077 0.000 1.017 40 N CA 1.273 54.270 53.050 -0.088 0.000 0.861 40 N CB -0.187 38.274 38.487 -0.044 0.000 0.986 40 N HN 0.495 nan 8.380 nan 0.000 0.428 41 A N 1.104 123.890 122.820 -0.058 0.000 1.972 41 A HA 0.042 4.362 4.320 -0.001 0.000 0.219 41 A C 2.351 179.905 177.584 -0.051 0.000 1.169 41 A CA 1.679 53.696 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 0.305 nan 8.150 nan 0.000 0.446 42 A N -0.016 122.732 122.820 -0.120 0.000 1.873 42 A HA -0.135 4.184 4.320 -0.001 0.000 0.215 42 A C 2.095 179.613 177.584 -0.110 0.000 1.186 42 A CA 1.783 53.734 52.037 -0.144 0.000 0.616 42 A CB -0.393 18.367 19.000 -0.400 0.000 0.823 42 A HN 0.518 nan 8.150 nan 0.000 0.442 43 K N -0.827 119.495 120.400 -0.129 0.000 2.148 43 K HA -0.063 4.256 4.320 -0.001 0.000 0.204 43 K C 2.040 178.614 176.600 -0.043 0.000 1.050 43 K CA 1.611 57.851 56.287 -0.078 0.000 0.942 43 K CB -0.299 32.155 32.500 -0.077 0.000 0.724 43 K HN 0.454 nan 8.250 nan 0.000 0.446 44 T N 1.300 115.830 114.554 -0.041 0.000 2.708 44 T HA -0.109 4.240 4.350 -0.001 0.000 0.266 44 T C 1.556 176.250 174.700 -0.011 0.000 1.037 44 T CA 1.137 63.223 62.100 -0.023 0.000 1.146 44 T CB -0.070 68.786 68.868 -0.020 0.000 0.865 44 T HN 0.186 nan 8.240 nan 0.000 0.435 45 E N 0.883 121.078 120.200 -0.008 0.000 2.072 45 E HA -0.055 4.294 4.350 -0.001 0.000 0.191 45 E C 2.238 178.852 176.600 0.024 0.000 0.985 45 E CA 0.625 57.032 56.400 0.012 0.000 0.801 45 E CB -0.540 29.171 29.700 0.019 0.000 0.750 45 E HN 0.297 nan 8.360 nan 0.000 0.452 46 L N 1.961 123.194 121.223 0.016 0.000 2.012 46 L HA -0.184 4.156 4.340 -0.001 0.000 0.210 46 L C 1.539 178.412 176.870 0.005 0.000 1.073 46 L CA 1.968 56.819 54.840 0.019 0.000 0.748 46 L CB -0.534 41.531 42.059 0.009 0.000 0.891 46 L HN -0.090 nan 8.230 nan 0.000 0.431 47 D N -0.405 119.994 120.400 -0.002 0.000 2.117 47 D HA -0.219 4.420 4.640 -0.001 0.000 0.197 47 D C 2.140 178.439 176.300 -0.002 0.000 0.987 47 D CA 1.473 55.471 54.000 -0.004 0.000 0.829 47 D CB -0.107 40.689 40.800 -0.007 0.000 0.961 47 D HN 0.445 nan 8.370 nan 0.000 0.460 48 K N 0.628 121.029 120.400 0.001 0.000 2.097 48 K HA -0.043 4.276 4.320 -0.001 0.000 0.205 48 K C 1.904 178.506 176.600 0.004 0.000 1.050 48 K CA 1.228 57.517 56.287 0.003 0.000 0.938 48 K CB 0.008 32.512 32.500 0.006 0.000 0.718 48 K HN 0.022 nan 8.250 nan 0.000 0.442 49 A N 0.996 123.820 122.820 0.007 0.000 1.968 49 A HA -0.036 4.283 4.320 -0.001 0.000 0.217 49 A C 1.917 179.485 177.584 -0.026 0.000 1.169 49 A CA 0.934 52.967 52.037 -0.006 0.000 0.638 49 A CB -0.212 18.782 19.000 -0.009 0.000 0.812 49 A HN 0.303 nan 8.150 nan 0.000 0.446 50 I N -1.470 119.088 120.570 -0.021 0.000 2.852 50 I HA 0.112 4.282 4.170 -0.001 0.000 0.264 50 I C 1.791 177.902 176.117 -0.010 0.000 1.179 50 I CA 1.356 62.644 61.300 -0.019 0.000 1.480 50 I CB -1.337 36.655 38.000 -0.014 0.000 1.111 50 I HN 0.508 nan 8.210 nan 0.000 0.441 51 G N 2.737 111.533 108.800 -0.006 0.000 2.132 51 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.228 51 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.228 51 G C 0.370 175.268 174.900 -0.003 0.000 1.000 51 G CA 0.439 45.537 45.100 -0.004 0.000 0.693 51 G HN 0.600 nan 8.290 nan 0.000 0.515 52 R N -1.878 118.620 120.500 -0.003 0.000 2.733 52 R HA 0.531 4.870 4.340 -0.001 0.000 0.272 52 R C -1.167 175.131 176.300 -0.003 0.000 1.029 52 R CA -0.935 55.163 56.100 -0.003 0.000 0.888 52 R CB 0.251 30.550 30.300 -0.002 0.000 1.251 52 R HN 0.017 nan 8.270 nan 0.000 0.464 53 N N 0.580 119.278 118.700 -0.003 0.000 2.402 53 N HA 0.058 4.797 4.740 -0.001 0.000 0.252 53 N C 0.554 176.062 175.510 -0.003 0.000 1.118 53 N CA 0.293 53.340 53.050 -0.004 0.000 0.945 53 N CB 1.359 39.844 38.487 -0.004 0.000 1.147 53 N HN 0.680 nan 8.380 nan 0.000 0.495 54 T N 0.045 114.597 114.554 -0.004 0.000 3.037 54 T HA 0.066 4.415 4.350 -0.001 0.000 0.252 54 T C 0.839 175.538 174.700 -0.002 0.000 1.073 54 T CA -0.063 62.036 62.100 -0.001 0.000 1.091 54 T CB -0.091 68.778 68.868 0.001 0.000 0.935 54 T HN 0.500 nan 8.240 nan 0.000 0.488 55 N N 1.115 119.811 118.700 -0.007 0.000 2.725 55 N HA -0.164 4.575 4.740 -0.001 0.000 0.249 55 N C 0.963 176.468 175.510 -0.007 0.000 1.103 55 N CA 1.420 54.465 53.050 -0.009 0.000 0.707 55 N CB -1.607 36.877 38.487 -0.005 0.000 1.043 55 N HN 1.146 nan 8.380 nan 0.000 0.553 56 G N -3.019 105.776 108.800 -0.009 0.000 2.162 56 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.260 56 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.260 56 G C -0.037 174.874 174.900 0.020 0.000 0.976 56 G CA 0.478 45.576 45.100 -0.003 0.000 0.655 56 G HN 0.796 nan 8.290 nan 0.000 0.533 57 V N 1.645 121.570 119.914 0.019 0.000 2.735 57 V HA 0.800 4.919 4.120 -0.001 0.000 0.310 57 V C 0.474 176.583 176.094 0.024 0.000 1.061 57 V CA -0.371 61.946 62.300 0.028 0.000 0.913 57 V CB 1.941 33.778 31.823 0.023 0.000 1.005 57 V HN 0.711 nan 8.190 nan 0.000 0.428 58 I N 0.974 121.563 120.570 0.031 0.000 3.206 58 I HA 0.886 5.055 4.170 -0.001 0.000 0.313 58 I C 0.188 176.319 176.117 0.024 0.000 1.103 58 I CA -0.614 60.702 61.300 0.025 0.000 0.985 58 I CB 2.520 40.536 38.000 0.027 0.000 1.240 58 I HN 0.652 nan 8.210 nan 0.000 0.464 59 T N -1.168 113.397 114.554 0.020 0.000 2.912 59 T HA 0.321 4.671 4.350 -0.001 0.000 0.280 59 T C 0.739 175.452 174.700 0.022 0.000 0.989 59 T CA -0.519 61.592 62.100 0.017 0.000 0.995 59 T CB 1.810 70.685 68.868 0.013 0.000 1.077 59 T HN 0.893 nan 8.240 nan 0.000 0.531 60 K N 0.061 120.472 120.400 0.018 0.000 2.057 60 K HA -0.162 4.158 4.320 -0.001 0.000 0.207 60 K C 1.448 178.065 176.600 0.029 0.000 1.049 60 K CA 1.784 58.083 56.287 0.021 0.000 0.931 60 K CB -0.337 32.171 32.500 0.013 0.000 0.714 60 K HN 0.594 nan 8.250 nan 0.000 0.440 61 D N 0.793 121.207 120.400 0.023 0.000 2.117 61 D HA -0.155 4.484 4.640 -0.001 0.000 0.197 61 D C 1.688 178.007 176.300 0.032 0.000 0.987 61 D CA 1.251 55.266 54.000 0.025 0.000 0.829 61 D CB -0.078 40.731 40.800 0.014 0.000 0.961 61 D HN 0.382 nan 8.370 nan 0.000 0.460 62 E N 0.421 120.636 120.200 0.025 0.000 2.077 62 E HA -0.107 4.242 4.350 -0.001 0.000 0.193 62 E C 2.102 178.722 176.600 0.033 0.000 0.989 62 E CA 0.969 57.382 56.400 0.021 0.000 0.800 62 E CB -0.042 29.665 29.700 0.011 0.000 0.746 62 E HN 0.203 nan 8.360 nan 0.000 0.452 63 A N 1.358 124.206 122.820 0.046 0.000 1.902 63 A HA -0.246 4.073 4.320 -0.001 0.000 0.217 63 A C 1.910 179.570 177.584 0.127 0.000 1.181 63 A CA 1.564 53.643 52.037 0.069 0.000 0.623 63 A CB -0.412 18.622 19.000 0.056 0.000 0.818 63 A HN 0.154 nan 8.150 nan 0.000 0.443 64 E N -0.726 119.552 120.200 0.130 0.000 2.204 64 E HA -0.161 4.188 4.350 -0.001 0.000 0.194 64 E C 2.022 178.745 176.600 0.204 0.000 0.989 64 E CA 1.206 57.736 56.400 0.216 0.000 0.824 64 E CB -0.055 29.733 29.700 0.147 0.000 0.756 64 E HN 0.671 nan 8.360 nan 0.000 0.477 65 K N 0.907 121.377 120.400 0.117 0.000 2.062 65 K HA -0.090 4.230 4.320 -0.001 0.000 0.205 65 K C 1.978 178.641 176.600 0.105 0.000 1.051 65 K CA 0.711 57.050 56.287 0.088 0.000 0.941 65 K CB 0.055 32.579 32.500 0.041 0.000 0.719 65 K HN 0.062 nan 8.250 nan 0.000 0.440 66 L N 0.247 121.519 121.223 0.083 0.000 2.083 66 L HA -0.159 4.181 4.340 -0.001 0.000 0.209 66 L C 2.366 179.387 176.870 0.253 0.000 1.083 66 L CA 0.813 55.674 54.840 0.035 0.000 0.752 66 L CB -0.481 41.473 42.059 -0.176 0.000 0.899 66 L HN 0.216 nan 8.230 nan 0.000 0.433 67 F N 1.444 121.489 119.950 0.158 0.000 2.113 67 F HA -0.176 4.350 4.527 -0.001 0.000 0.297 67 F C 2.448 178.432 175.800 0.307 0.000 1.103 67 F CA 1.379 59.544 58.000 0.275 0.000 1.248 67 F CB -0.543 38.607 39.000 0.251 0.000 0.999 67 F HN 0.095 nan 8.300 nan 0.000 0.475 68 N N 0.532 119.387 118.700 0.259 0.000 2.104 68 N HA -0.200 4.540 4.740 -0.001 0.000 0.190 68 N C 1.838 177.430 175.510 0.138 0.000 1.024 68 N CA 1.581 54.736 53.050 0.176 0.000 0.853 68 N CB -0.487 38.065 38.487 0.108 0.000 1.008 68 N HN 0.527 nan 8.380 nan 0.000 0.424 69 Q N 0.218 120.099 119.800 0.135 0.000 2.119 69 Q HA -0.085 4.254 4.340 -0.001 0.000 0.201 69 Q C 1.053 177.124 176.000 0.119 0.000 0.972 69 Q CA 0.983 56.849 55.803 0.104 0.000 0.847 69 Q CB 0.045 28.833 28.738 0.083 0.000 0.903 69 Q HN 0.318 nan 8.270 nan 0.000 0.433 70 D N -0.101 120.417 120.400 0.196 0.000 2.144 70 D HA -0.100 4.539 4.640 -0.001 0.000 0.200 70 D C 1.945 178.370 176.300 0.208 0.000 0.978 70 D CA 0.768 54.889 54.000 0.201 0.000 0.833 70 D CB -0.006 40.977 40.800 0.306 0.000 0.961 70 D HN 0.042 nan 8.370 nan 0.000 0.470 71 V N 0.995 120.999 119.914 0.149 0.000 2.307 71 V HA -0.230 3.889 4.120 -0.001 0.000 0.245 71 V C 2.135 178.212 176.094 -0.028 0.000 1.045 71 V CA 1.819 64.091 62.300 -0.047 0.000 1.024 71 V CB -0.462 31.013 31.823 -0.581 0.000 0.651 71 V HN 0.090 nan 8.190 nan 0.000 0.449 72 D N 0.303 120.709 120.400 0.011 0.000 2.104 72 D HA -0.180 4.460 4.640 -0.001 0.000 0.194 72 D C 2.111 178.414 176.300 0.004 0.000 0.994 72 D CA 1.644 55.654 54.000 0.017 0.000 0.830 72 D CB -0.163 40.661 40.800 0.040 0.000 0.959 72 D HN 0.371 nan 8.370 nan 0.000 0.452 73 A N 0.385 123.216 122.820 0.019 0.000 1.902 73 A HA 0.021 4.340 4.320 -0.001 0.000 0.217 73 A C 2.372 179.947 177.584 -0.015 0.000 1.181 73 A CA 2.230 54.268 52.037 0.001 0.000 0.623 73 A CB -1.115 17.888 19.000 0.004 0.000 0.818 73 A HN 0.336 nan 8.150 nan 0.000 0.443 74 A N -0.446 122.378 122.820 0.006 0.000 1.877 74 A HA -0.035 4.285 4.320 -0.001 0.000 0.216 74 A C 2.241 179.798 177.584 -0.046 0.000 1.186 74 A CA 1.904 53.944 52.037 0.005 0.000 0.620 74 A CB -1.102 17.953 19.000 0.091 0.000 0.822 74 A HN 0.428 nan 8.150 nan 0.000 0.443 75 V N 0.012 119.889 119.914 -0.062 0.000 2.287 75 V HA -0.320 3.799 4.120 -0.001 0.000 0.248 75 V C 2.651 178.647 176.094 -0.163 0.000 1.053 75 V CA 2.433 64.649 62.300 -0.140 0.000 1.027 75 V CB -0.871 30.889 31.823 -0.105 0.000 0.646 75 V HN 0.529 nan 8.190 nan 0.000 0.447 76 R N -0.026 120.417 120.500 -0.095 0.000 2.096 76 R HA -0.116 4.224 4.340 -0.001 0.000 0.235 76 R C 2.457 178.708 176.300 -0.081 0.000 1.127 76 R CA 1.436 57.487 56.100 -0.080 0.000 0.968 76 R CB -0.781 29.492 30.300 -0.045 0.000 0.861 76 R HN 0.620 nan 8.270 nan 0.000 0.440 77 G N 0.819 109.576 108.800 -0.071 0.000 2.408 77 G HA2 -0.215 3.744 3.960 -0.001 0.000 0.217 77 G HA3 -0.215 3.744 3.960 -0.001 0.000 0.217 77 G C 1.422 176.274 174.900 -0.078 0.000 1.150 77 G CA 0.418 45.481 45.100 -0.062 0.000 0.776 77 G HN 0.161 nan 8.290 nan 0.000 0.542 78 I N 0.425 120.925 120.570 -0.117 0.000 2.179 78 I HA -0.137 4.033 4.170 -0.001 0.000 0.242 78 I C 2.597 178.622 176.117 -0.154 0.000 1.088 78 I CA 0.830 62.044 61.300 -0.144 0.000 1.357 78 I CB -0.119 37.725 38.000 -0.260 0.000 1.051 78 I HN 0.116 nan 8.210 nan 0.000 0.409 79 L N -0.186 120.919 121.223 -0.197 0.000 2.275 79 L HA -0.146 4.193 4.340 -0.001 0.000 0.215 79 L C 2.408 179.233 176.870 -0.074 0.000 1.119 79 L CA 1.072 55.824 54.840 -0.146 0.000 0.790 79 L CB -0.499 41.471 42.059 -0.150 0.000 0.919 79 L HN 0.170 nan 8.230 nan 0.000 0.443 80 R N -0.606 119.856 120.500 -0.064 0.000 2.280 80 R HA 0.059 4.398 4.340 -0.001 0.000 0.195 80 R C 0.702 176.985 176.300 -0.029 0.000 0.935 80 R CA -0.141 55.936 56.100 -0.039 0.000 1.033 80 R CB 0.079 30.358 30.300 -0.035 0.000 0.964 80 R HN 0.228 nan 8.270 nan 0.000 0.489 81 N N 0.796 119.477 118.700 -0.032 0.000 2.422 81 N HA 0.057 4.797 4.740 -0.001 0.000 0.264 81 N C 0.498 176.004 175.510 -0.007 0.000 1.063 81 N CA 0.117 53.156 53.050 -0.018 0.000 0.959 81 N CB 1.702 40.177 38.487 -0.020 0.000 1.087 81 N HN 0.033 nan 8.380 nan 0.000 0.483 82 A N 4.456 127.275 122.820 -0.002 0.000 2.024 82 A HA -0.153 4.166 4.320 -0.001 0.000 0.220 82 A C 1.905 179.496 177.584 0.011 0.000 1.164 82 A CA 1.487 53.527 52.037 0.005 0.000 0.643 82 A CB -0.022 18.981 19.000 0.004 0.000 0.806 82 A HN 0.722 nan 8.150 nan 0.000 0.451 83 K N -0.726 119.681 120.400 0.012 0.000 2.211 83 K HA 0.272 4.591 4.320 -0.001 0.000 0.201 83 K C 1.676 178.292 176.600 0.027 0.000 1.052 83 K CA 0.578 56.876 56.287 0.018 0.000 0.973 83 K CB -0.122 32.389 32.500 0.019 0.000 0.766 83 K HN 0.461 nan 8.250 nan 0.000 0.466 84 L N 0.353 121.590 121.223 0.024 0.000 2.127 84 L HA 0.018 4.357 4.340 -0.001 0.000 0.203 84 L C 2.347 179.258 176.870 0.069 0.000 1.080 84 L CA 0.789 55.653 54.840 0.040 0.000 0.768 84 L CB -0.298 41.771 42.059 0.017 0.000 0.924 84 L HN 0.091 nan 8.230 nan 0.000 0.444 85 K N 0.657 121.081 120.400 0.040 0.000 2.059 85 K HA -0.198 4.122 4.320 -0.001 0.000 0.212 85 K C -0.581 176.085 176.600 0.111 0.000 1.050 85 K CA 1.930 58.252 56.287 0.059 0.000 0.927 85 K CB -0.785 31.727 32.500 0.020 0.000 0.714 85 K HN 0.180 nan 8.250 nan 0.000 0.447 86 P HA -0.103 nan 4.420 nan 0.000 0.218 86 P C 1.433 178.787 177.300 0.090 0.000 1.149 86 P CA 0.931 64.075 63.100 0.073 0.000 0.817 86 P CB 0.013 31.739 31.700 0.044 0.000 0.785 87 V N -0.960 119.014 119.914 0.099 0.000 2.270 87 V HA -0.264 3.855 4.120 -0.001 0.000 0.245 87 V C 2.462 178.647 176.094 0.151 0.000 1.043 87 V CA 1.726 64.090 62.300 0.106 0.000 1.014 87 V CB -1.582 30.297 31.823 0.093 0.000 0.645 87 V HN -0.013 nan 8.190 nan 0.000 0.447 88 Y N 1.507 121.841 120.300 0.056 0.000 2.114 88 Y HA -0.307 4.242 4.550 -0.002 0.000 0.282 88 Y C 2.427 178.360 175.900 0.055 0.000 1.165 88 Y CA 2.240 60.376 58.100 0.060 0.000 1.148 88 Y CB -0.320 38.165 38.460 0.041 0.000 0.972 88 Y HN 0.301 nan 8.280 nan 0.000 0.504 89 D N -0.841 119.689 120.400 0.217 0.000 2.178 89 D HA -0.174 4.465 4.640 -0.001 0.000 0.201 89 D C 2.419 178.747 176.300 0.048 0.000 0.980 89 D CA 1.596 55.671 54.000 0.125 0.000 0.842 89 D CB -0.450 40.420 40.800 0.116 0.000 0.948 89 D HN 0.495 nan 8.370 nan 0.000 0.472 90 S N -0.580 115.153 115.700 0.055 0.000 2.461 90 S HA -0.012 4.457 4.470 -0.001 0.000 0.228 90 S C 1.077 175.713 174.600 0.060 0.000 1.005 90 S CA -0.008 58.224 58.200 0.053 0.000 0.942 90 S CB -0.177 63.058 63.200 0.058 0.000 0.776 90 S HN 0.099 nan 8.310 nan 0.000 0.514 91 L N 2.874 124.111 121.223 0.023 0.000 2.439 91 L HA 0.358 4.697 4.340 -0.001 0.000 0.259 91 L C 0.587 177.420 176.870 -0.063 0.000 1.129 91 L CA -0.910 53.945 54.840 0.024 0.000 0.803 91 L CB 0.408 42.462 42.059 -0.009 0.000 1.161 91 L HN 0.396 nan 8.230 nan 0.000 0.462 92 D N 0.872 121.234 120.400 -0.063 0.000 2.398 92 D HA 0.101 4.740 4.640 -0.001 0.000 0.247 92 D C 0.793 176.993 176.300 -0.166 0.000 1.227 92 D CA -0.109 53.830 54.000 -0.102 0.000 0.980 92 D CB 1.260 41.996 40.800 -0.107 0.000 1.106 92 D HN 0.565 nan 8.370 nan 0.000 0.493 93 A N 0.648 123.387 122.820 -0.135 0.000 1.892 93 A HA -0.156 4.163 4.320 -0.001 0.000 0.218 93 A C 2.398 179.876 177.584 -0.176 0.000 1.188 93 A CA 2.009 53.973 52.037 -0.121 0.000 0.631 93 A CB -1.031 17.950 19.000 -0.031 0.000 0.822 93 A HN 0.448 nan 8.150 nan 0.000 0.447 94 V N -0.055 119.685 119.914 -0.290 0.000 2.295 94 V HA -0.278 3.842 4.120 -0.001 0.000 0.246 94 V C 2.604 178.359 176.094 -0.564 0.000 1.049 94 V CA 2.293 64.240 62.300 -0.588 0.000 1.024 94 V CB -0.869 30.455 31.823 -0.832 0.000 0.648 94 V HN 0.539 nan 8.190 nan 0.000 0.447 95 R N -0.355 119.882 120.500 -0.439 0.000 2.148 95 R HA -0.091 4.249 4.340 -0.001 0.000 0.227 95 R C 2.512 178.653 176.300 -0.265 0.000 1.103 95 R CA 1.081 56.954 56.100 -0.379 0.000 0.983 95 R CB -0.336 29.838 30.300 -0.209 0.000 0.874 95 R HN 0.480 nan 8.270 nan 0.000 0.451 96 R N 0.478 120.826 120.500 -0.254 0.000 2.091 96 R HA -0.106 4.233 4.340 -0.001 0.000 0.238 96 R C 2.356 178.604 176.300 -0.087 0.000 1.136 96 R CA 1.471 57.410 56.100 -0.268 0.000 0.959 96 R CB -0.375 29.620 30.300 -0.507 0.000 0.856 96 R HN 0.207 nan 8.270 nan 0.000 0.437 97 A N 1.102 123.847 122.820 -0.125 0.000 1.908 97 A HA -0.161 4.159 4.320 -0.001 0.000 0.218 97 A C 2.346 179.852 177.584 -0.131 0.000 1.181 97 A CA 1.796 53.801 52.037 -0.052 0.000 0.627 97 A CB -0.646 18.421 19.000 0.111 0.000 0.818 97 A HN 0.425 nan 8.150 nan 0.000 0.445 98 A N -0.750 121.862 122.820 -0.347 0.000 1.930 98 A HA -0.005 4.315 4.320 -0.001 0.000 0.217 98 A C 2.122 179.561 177.584 -0.242 0.000 1.175 98 A CA 1.662 53.392 52.037 -0.510 0.000 0.627 98 A CB -0.538 17.629 19.000 -1.389 0.000 0.815 98 A HN 0.646 nan 8.150 nan 0.000 0.443 99 L N -0.108 121.098 121.223 -0.030 0.000 2.093 99 L HA -0.039 4.300 4.340 -0.001 0.000 0.208 99 L C 2.164 179.110 176.870 0.127 0.000 1.085 99 L CA 1.474 56.452 54.840 0.231 0.000 0.755 99 L CB -0.345 41.913 42.059 0.333 0.000 0.904 99 L HN 0.431 nan 8.230 nan 0.000 0.435 100 I N -0.301 120.335 120.570 0.110 0.000 2.226 100 I HA -0.303 3.867 4.170 -0.001 0.000 0.245 100 I C 2.359 178.523 176.117 0.077 0.000 1.100 100 I CA 1.365 62.718 61.300 0.087 0.000 1.374 100 I CB -0.646 37.392 38.000 0.062 0.000 1.057 100 I HN 0.427 nan 8.210 nan 0.000 0.413 101 N N 1.477 120.200 118.700 0.038 0.000 2.069 101 N HA -0.201 4.538 4.740 -0.001 0.000 0.191 101 N C 1.940 177.527 175.510 0.128 0.000 1.031 101 N CA 1.840 54.930 53.050 0.065 0.000 0.852 101 N CB -0.121 38.394 38.487 0.046 0.000 1.018 101 N HN 0.287 nan 8.380 nan 0.000 0.423 102 M N -0.170 119.463 119.600 0.054 0.000 2.117 102 M HA -0.119 4.360 4.480 -0.001 0.000 0.262 102 M C 2.201 178.463 176.300 -0.064 0.000 1.065 102 M CA 1.030 56.276 55.300 -0.091 0.000 1.114 102 M CB -0.150 32.280 32.600 -0.283 0.000 1.361 102 M HN -0.054 nan 8.290 nan 0.000 0.408 103 V N -0.166 119.748 119.914 -0.000 0.000 2.407 103 V HA -0.260 3.859 4.120 -0.001 0.000 0.248 103 V C 2.094 178.228 176.094 0.067 0.000 1.055 103 V CA 1.734 64.037 62.300 0.005 0.000 1.049 103 V CB -0.742 31.087 31.823 0.012 0.000 0.662 103 V HN 0.375 nan 8.190 nan 0.000 0.455 104 F N 0.621 120.563 119.950 -0.014 0.000 2.134 104 F HA -0.215 4.311 4.527 -0.002 0.000 0.299 104 F C 2.540 178.361 175.800 0.036 0.000 1.097 104 F CA 2.340 60.351 58.000 0.020 0.000 1.264 104 F CB -0.133 38.897 39.000 0.049 0.000 1.001 104 F HN 0.136 nan 8.300 nan 0.000 0.479 105 Q N 0.158 120.136 119.800 0.297 0.000 2.062 105 Q HA -0.151 4.188 4.340 -0.001 0.000 0.196 105 Q C 1.890 177.939 176.000 0.082 0.000 0.967 105 Q CA 1.878 57.814 55.803 0.222 0.000 0.832 105 Q CB -0.084 28.821 28.738 0.277 0.000 0.899 105 Q HN 0.603 nan 8.270 nan 0.000 0.442 106 M N -2.085 117.520 119.600 0.009 0.000 2.346 106 M HA 0.417 4.897 4.480 -0.001 0.000 0.280 106 M C 0.381 176.663 176.300 -0.030 0.000 1.075 106 M CA 0.403 55.696 55.300 -0.011 0.000 0.989 106 M CB 1.251 33.829 32.600 -0.037 0.000 1.447 106 M HN 0.123 nan 8.290 nan 0.000 0.511 107 G N 2.181 110.952 108.800 -0.048 0.000 2.755 107 G HA2 -0.228 3.732 3.960 -0.001 0.000 0.686 107 G HA3 -0.228 3.732 3.960 -0.001 0.000 0.686 107 G C 0.029 174.902 174.900 -0.045 0.000 1.427 107 G CA 0.112 45.179 45.100 -0.054 0.000 0.873 107 G HN 0.629 nan 8.290 nan 0.000 0.580 108 E N -0.312 119.863 120.200 -0.041 0.000 2.085 108 E HA -0.176 4.173 4.350 -0.001 0.000 0.194 108 E C 2.396 178.986 176.600 -0.017 0.000 0.994 108 E CA 2.175 58.556 56.400 -0.032 0.000 0.801 108 E CB -0.264 29.416 29.700 -0.033 0.000 0.743 108 E HN 0.636 nan 8.360 nan 0.000 0.453 109 T N -0.012 114.535 114.554 -0.011 0.000 2.746 109 T HA -0.092 4.257 4.350 -0.001 0.000 0.267 109 T C 1.716 176.434 174.700 0.030 0.000 1.039 109 T CA 1.172 63.276 62.100 0.006 0.000 1.142 109 T CB -0.619 68.251 68.868 0.003 0.000 0.866 109 T HN 0.420 nan 8.240 nan 0.000 0.444 110 G N 1.363 110.180 108.800 0.029 0.000 2.459 110 G HA2 -0.194 3.765 3.960 -0.001 0.000 0.217 110 G HA3 -0.194 3.765 3.960 -0.001 0.000 0.217 110 G C 1.704 176.675 174.900 0.118 0.000 1.183 110 G CA 1.060 46.206 45.100 0.076 0.000 0.776 110 G HN 0.439 nan 8.290 nan 0.000 0.552 111 V N 1.693 121.592 119.914 -0.026 0.000 2.343 111 V HA -0.118 4.002 4.120 -0.001 0.000 0.247 111 V C 3.287 179.401 176.094 0.034 0.000 1.051 111 V CA 1.889 64.111 62.300 -0.129 0.000 1.036 111 V CB -0.941 30.761 31.823 -0.202 0.000 0.654 111 V HN 0.472 nan 8.190 nan 0.000 0.451 112 A N 0.589 123.433 122.820 0.041 0.000 2.178 112 A HA -0.012 4.307 4.320 -0.001 0.000 0.218 112 A C 2.239 179.879 177.584 0.094 0.000 1.157 112 A CA 1.466 53.535 52.037 0.054 0.000 0.689 112 A CB -0.834 18.183 19.000 0.028 0.000 0.787 112 A HN 0.560 nan 8.150 nan 0.000 0.465 113 G N -1.771 107.119 108.800 0.151 0.000 2.650 113 G HA2 0.116 4.075 3.960 -0.001 0.000 0.214 113 G HA3 0.116 4.075 3.960 -0.001 0.000 0.214 113 G C 0.321 175.311 174.900 0.150 0.000 1.136 113 G CA -0.016 45.162 45.100 0.130 0.000 0.789 113 G HN 0.366 nan 8.290 nan 0.000 0.536 114 F N 2.290 122.220 119.950 -0.034 0.000 2.733 114 F HA 0.253 4.779 4.527 -0.002 0.000 0.344 114 F C 1.946 177.726 175.800 -0.035 0.000 1.179 114 F CA -0.632 57.348 58.000 -0.034 0.000 1.316 114 F CB -0.534 38.432 39.000 -0.056 0.000 1.577 114 F HN -0.089 nan 8.300 nan 0.000 0.591 115 T N -0.322 114.283 114.554 0.086 0.000 2.624 115 T HA -0.257 4.093 4.350 -0.001 0.000 0.268 115 T C 2.030 176.747 174.700 0.029 0.000 1.041 115 T CA 1.898 64.024 62.100 0.044 0.000 1.159 115 T CB -0.060 68.817 68.868 0.015 0.000 0.863 115 T HN 0.352 nan 8.240 nan 0.000 0.434 116 N N 1.002 119.712 118.700 0.016 0.000 2.142 116 N HA -0.020 4.719 4.740 -0.001 0.000 0.186 116 N C 2.211 177.727 175.510 0.010 0.000 1.023 116 N CA 1.098 54.150 53.050 0.003 0.000 0.852 116 N CB -0.585 37.895 38.487 -0.012 0.000 0.998 116 N HN 0.297 nan 8.380 nan 0.000 0.424 117 S N 1.434 117.163 115.700 0.048 0.000 2.382 117 S HA 0.035 4.505 4.470 -0.001 0.000 0.228 117 S C 2.167 176.755 174.600 -0.021 0.000 1.027 117 S CA 0.573 58.795 58.200 0.037 0.000 0.991 117 S CB -0.269 63.007 63.200 0.127 0.000 0.823 117 S HN 0.238 nan 8.310 nan 0.000 0.469 118 L N 1.064 122.289 121.223 0.004 0.000 2.083 118 L HA -0.091 4.248 4.340 -0.001 0.000 0.209 118 L C 2.763 179.617 176.870 -0.027 0.000 1.083 118 L CA 1.269 56.096 54.840 -0.021 0.000 0.752 118 L CB -0.447 41.619 42.059 0.011 0.000 0.899 118 L HN 0.260 nan 8.230 nan 0.000 0.433 119 R N 0.299 120.786 120.500 -0.022 0.000 2.092 119 R HA -0.131 4.208 4.340 -0.001 0.000 0.231 119 R C 2.291 178.553 176.300 -0.064 0.000 1.119 119 R CA 1.302 57.382 56.100 -0.034 0.000 0.970 119 R CB -0.102 30.183 30.300 -0.027 0.000 0.864 119 R HN 0.289 nan 8.270 nan 0.000 0.440 120 M N 0.388 119.947 119.600 -0.068 0.000 2.175 120 M HA -0.136 4.344 4.480 -0.001 0.000 0.264 120 M C 2.161 178.370 176.300 -0.152 0.000 1.063 120 M CA 1.436 56.674 55.300 -0.103 0.000 1.119 120 M CB -0.076 32.480 32.600 -0.073 0.000 1.377 120 M HN 0.169 nan 8.290 nan 0.000 0.415 121 L N -0.447 120.716 121.223 -0.101 0.000 2.056 121 L HA -0.228 4.111 4.340 -0.001 0.000 0.207 121 L C 2.614 179.433 176.870 -0.085 0.000 1.078 121 L CA 1.388 56.202 54.840 -0.044 0.000 0.749 121 L CB -0.639 41.407 42.059 -0.022 0.000 0.901 121 L HN 0.380 nan 8.230 nan 0.000 0.433 122 Q N -0.062 119.701 119.800 -0.061 0.000 2.170 122 Q HA -0.246 4.094 4.340 -0.001 0.000 0.203 122 Q C 2.006 177.931 176.000 -0.124 0.000 0.976 122 Q CA 1.432 57.206 55.803 -0.049 0.000 0.858 122 Q CB 0.104 28.828 28.738 -0.024 0.000 0.907 122 Q HN 0.535 nan 8.270 nan 0.000 0.433 123 Q N -0.265 119.424 119.800 -0.186 0.000 2.444 123 Q HA 0.010 4.349 4.340 -0.001 0.000 0.206 123 Q C -0.396 175.371 176.000 -0.388 0.000 0.948 123 Q CA 0.294 55.964 55.803 -0.221 0.000 0.946 123 Q CB 0.469 29.100 28.738 -0.178 0.000 1.027 123 Q HN 0.214 nan 8.270 nan 0.000 0.513 124 K N 0.112 120.108 120.400 -0.673 0.000 3.192 124 K HA -0.188 4.131 4.320 -0.001 0.000 0.278 124 K C -0.679 175.113 176.600 -1.347 0.000 1.164 124 K CA 0.500 55.935 56.287 -1.420 0.000 0.816 124 K CB -1.403 30.589 32.500 -0.847 0.000 1.256 124 K HN 0.226 nan 8.250 nan 0.000 0.497 125 R N 0.415 120.434 120.500 -0.802 0.000 3.171 125 R HA 0.116 4.456 4.340 -0.001 0.000 0.241 125 R C 0.743 176.891 176.300 -0.253 0.000 1.421 125 R CA -0.340 55.497 56.100 -0.439 0.000 1.444 125 R CB -0.172 29.985 30.300 -0.237 0.000 1.247 125 R HN 0.274 nan 8.270 nan 0.000 0.636 126 W N 0.792 122.092 121.300 0.001 0.000 2.333 126 W HA -0.187 4.473 4.660 0.000 0.000 0.316 126 W C 1.242 177.772 176.519 0.019 0.000 1.215 126 W CA 0.424 57.778 57.345 0.016 0.000 1.278 126 W CB -0.054 29.425 29.460 0.032 0.000 1.154 126 W HN 0.381 nan 8.180 nan 0.000 0.486 127 D N 0.294 120.824 120.400 0.217 0.000 2.117 127 D HA -0.163 4.476 4.640 -0.001 0.000 0.197 127 D C 1.813 178.159 176.300 0.077 0.000 0.987 127 D CA 1.654 55.731 54.000 0.127 0.000 0.829 127 D CB -0.493 40.361 40.800 0.090 0.000 0.961 127 D HN 0.312 nan 8.370 nan 0.000 0.460 128 E N 0.517 120.742 120.200 0.041 0.000 2.072 128 E HA -0.066 4.283 4.350 -0.001 0.000 0.191 128 E C 2.100 178.714 176.600 0.023 0.000 0.985 128 E CA 0.982 57.390 56.400 0.013 0.000 0.801 128 E CB -0.103 29.584 29.700 -0.021 0.000 0.750 128 E HN 0.213 nan 8.360 nan 0.000 0.452 129 A N 1.636 124.478 122.820 0.036 0.000 1.933 129 A HA -0.074 4.245 4.320 -0.001 0.000 0.218 129 A C 2.409 180.036 177.584 0.071 0.000 1.175 129 A CA 1.560 53.618 52.037 0.035 0.000 0.628 129 A CB -0.608 18.410 19.000 0.029 0.000 0.814 129 A HN 0.284 nan 8.150 nan 0.000 0.444 130 A N -0.617 122.270 122.820 0.111 0.000 1.933 130 A HA 0.019 4.338 4.320 -0.001 0.000 0.218 130 A C 2.215 179.837 177.584 0.062 0.000 1.175 130 A CA 1.707 53.818 52.037 0.124 0.000 0.628 130 A CB -0.833 18.252 19.000 0.141 0.000 0.814 130 A HN 0.357 nan 8.150 nan 0.000 0.444 131 V N 1.004 120.938 119.914 0.033 0.000 2.358 131 V HA -0.249 3.871 4.120 -0.001 0.000 0.246 131 V C 2.490 178.574 176.094 -0.016 0.000 1.047 131 V CA 2.113 64.406 62.300 -0.012 0.000 1.035 131 V CB -0.857 30.961 31.823 -0.009 0.000 0.658 131 V HN 0.731 nan 8.190 nan 0.000 0.452 132 N N 0.119 118.830 118.700 0.018 0.000 2.142 132 N HA -0.113 4.627 4.740 -0.001 0.000 0.186 132 N C 1.895 177.461 175.510 0.094 0.000 1.023 132 N CA 1.292 54.361 53.050 0.031 0.000 0.852 132 N CB -0.047 38.459 38.487 0.032 0.000 0.998 132 N HN 0.414 nan 8.380 nan 0.000 0.424 133 L N 0.800 122.121 121.223 0.163 0.000 2.131 133 L HA -0.107 4.232 4.340 -0.001 0.000 0.210 133 L C 2.425 179.497 176.870 0.336 0.000 1.092 133 L CA 1.068 56.125 54.840 0.363 0.000 0.759 133 L CB -0.320 41.980 42.059 0.401 0.000 0.903 133 L HN 0.172 nan 8.230 nan 0.000 0.435 134 A N -0.470 122.358 122.820 0.014 0.000 2.119 134 A HA -0.088 4.231 4.320 -0.001 0.000 0.217 134 A C 1.265 178.692 177.584 -0.262 0.000 1.153 134 A CA 0.636 52.415 52.037 -0.431 0.000 0.692 134 A CB -0.235 18.246 19.000 -0.866 0.000 0.799 134 A HN 0.269 nan 8.150 nan 0.000 0.458 135 K N 1.829 122.193 120.400 -0.060 0.000 2.502 135 K HA 0.245 4.565 4.320 -0.001 0.000 0.244 135 K C -0.581 176.047 176.600 0.046 0.000 1.249 135 K CA 0.208 56.486 56.287 -0.016 0.000 1.193 135 K CB -0.152 32.331 32.500 -0.028 0.000 1.674 135 K HN 0.493 nan 8.250 nan 0.000 0.302 136 S N -1.128 114.661 115.700 0.148 0.000 2.570 136 S HA 0.294 4.764 4.470 -0.001 0.000 0.270 136 S C 0.526 175.279 174.600 0.256 0.000 1.149 136 S CA -1.178 57.135 58.200 0.187 0.000 0.837 136 S CB 2.013 65.448 63.200 0.390 0.000 1.124 136 S HN 0.467 nan 8.310 nan 0.000 0.465 137 R N -0.283 120.346 120.500 0.215 0.000 2.096 137 R HA -0.106 4.234 4.340 -0.001 0.000 0.235 137 R C 1.852 178.335 176.300 0.304 0.000 1.127 137 R CA 1.917 58.143 56.100 0.211 0.000 0.968 137 R CB -0.448 29.955 30.300 0.170 0.000 0.861 137 R HN 0.794 nan 8.270 nan 0.000 0.440 138 W N 0.630 122.063 121.300 0.222 0.000 2.317 138 W HA -0.319 4.341 4.660 0.000 0.000 0.318 138 W C 1.847 178.497 176.519 0.218 0.000 1.227 138 W CA 1.987 59.477 57.345 0.242 0.000 1.269 138 W CB -0.960 28.717 29.460 0.361 0.000 1.155 138 W HN 0.197 nan 8.180 nan 0.000 0.484 139 Y N 1.468 121.791 120.300 0.039 0.000 2.200 139 Y HA -0.203 4.346 4.550 -0.001 0.000 0.290 139 Y C 2.150 177.971 175.900 -0.131 0.000 1.137 139 Y CA 2.683 60.639 58.100 -0.241 0.000 1.163 139 Y CB -0.935 37.486 38.460 -0.064 0.000 0.988 139 Y HN 0.028 nan 8.280 nan 0.000 0.518 140 N N -0.701 118.062 118.700 0.104 0.000 2.244 140 N HA -0.161 4.579 4.740 -0.001 0.000 0.183 140 N C 1.627 177.095 175.510 -0.069 0.000 1.016 140 N CA 1.228 54.287 53.050 0.015 0.000 0.866 140 N CB -0.028 38.524 38.487 0.109 0.000 0.980 140 N HN 0.346 nan 8.380 nan 0.000 0.430 141 Q N -0.487 119.291 119.800 -0.036 0.000 2.163 141 Q HA 0.061 4.401 4.340 -0.001 0.000 0.198 141 Q C 0.510 176.456 176.000 -0.090 0.000 0.954 141 Q CA 1.053 56.837 55.803 -0.032 0.000 0.851 141 Q CB 0.015 28.779 28.738 0.042 0.000 0.928 141 Q HN 0.413 nan 8.270 nan 0.000 0.459 142 T N -1.582 112.872 114.554 -0.166 0.000 3.466 142 T HA 0.302 4.651 4.350 -0.001 0.000 0.297 142 T C -2.310 172.154 174.700 -0.395 0.000 1.640 142 T CA -1.600 60.377 62.100 -0.204 0.000 1.631 142 T CB 1.253 70.066 68.868 -0.093 0.000 0.928 142 T HN -0.099 nan 8.240 nan 0.000 0.688 143 P HA -0.076 nan 4.420 nan 0.000 0.217 143 P C 1.263 178.289 177.300 -0.456 0.000 1.150 143 P CA 1.029 63.714 63.100 -0.692 0.000 0.832 143 P CB 0.208 31.534 31.700 -0.624 0.000 0.787 144 N N -0.059 118.474 118.700 -0.279 0.000 2.142 144 N HA -0.134 4.605 4.740 -0.001 0.000 0.186 144 N C 2.008 177.413 175.510 -0.175 0.000 1.023 144 N CA 0.969 53.902 53.050 -0.194 0.000 0.852 144 N CB -0.661 37.745 38.487 -0.135 0.000 0.998 144 N HN 0.227 nan 8.380 nan 0.000 0.424 145 R N 0.995 121.400 120.500 -0.157 0.000 2.073 145 R HA 0.045 4.384 4.340 -0.001 0.000 0.229 145 R C 2.070 178.309 176.300 -0.101 0.000 1.120 145 R CA 1.292 57.349 56.100 -0.072 0.000 0.967 145 R CB -0.231 30.081 30.300 0.021 0.000 0.862 145 R HN 0.119 nan 8.270 nan 0.000 0.436 146 A N 1.478 124.076 122.820 -0.370 0.000 1.883 146 A HA -0.192 4.127 4.320 -0.001 0.000 0.217 146 A C 2.036 179.494 177.584 -0.210 0.000 1.186 146 A CA 1.781 53.410 52.037 -0.680 0.000 0.624 146 A CB -0.438 17.778 19.000 -1.307 0.000 0.822 146 A HN 0.393 nan 8.150 nan 0.000 0.444 147 K N -0.764 119.558 120.400 -0.130 0.000 2.103 147 K HA -0.136 4.183 4.320 -0.001 0.000 0.207 147 K C 2.338 178.944 176.600 0.010 0.000 1.048 147 K CA 1.452 57.752 56.287 0.020 0.000 0.930 147 K CB -0.179 32.314 32.500 -0.012 0.000 0.716 147 K HN 0.408 nan 8.250 nan 0.000 0.444 148 R N 0.274 120.741 120.500 -0.055 0.000 2.075 148 R HA -0.085 4.255 4.340 -0.001 0.000 0.232 148 R C 2.301 178.650 176.300 0.082 0.000 1.126 148 R CA 1.205 57.239 56.100 -0.111 0.000 0.963 148 R CB -0.347 29.737 30.300 -0.361 0.000 0.858 148 R HN 0.024 nan 8.270 nan 0.000 0.435 149 V N 1.382 121.411 119.914 0.192 0.000 2.358 149 V HA -0.211 3.908 4.120 -0.001 0.000 0.246 149 V C 2.278 178.526 176.094 0.257 0.000 1.047 149 V CA 1.583 64.042 62.300 0.264 0.000 1.035 149 V CB -0.356 31.740 31.823 0.456 0.000 0.658 149 V HN 0.257 nan 8.190 nan 0.000 0.452 150 I N 0.125 120.901 120.570 0.344 0.000 2.226 150 I HA -0.252 3.917 4.170 -0.001 0.000 0.245 150 I C 2.529 178.789 176.117 0.238 0.000 1.100 150 I CA 1.876 63.404 61.300 0.379 0.000 1.374 150 I CB -0.632 37.546 38.000 0.296 0.000 1.057 150 I HN 0.307 nan 8.210 nan 0.000 0.413 151 T N -0.077 114.557 114.554 0.132 0.000 2.833 151 T HA -0.159 4.191 4.350 -0.001 0.000 0.269 151 T C 1.869 176.579 174.700 0.016 0.000 1.054 151 T CA 1.912 64.052 62.100 0.066 0.000 1.135 151 T CB -0.316 68.570 68.868 0.029 0.000 0.869 151 T HN 0.393 nan 8.240 nan 0.000 0.466 152 T N 1.549 116.098 114.554 -0.008 0.000 2.777 152 T HA -0.007 4.342 4.350 -0.001 0.000 0.266 152 T C 1.537 176.088 174.700 -0.248 0.000 1.040 152 T CA 0.918 62.917 62.100 -0.169 0.000 1.141 152 T CB -0.430 68.317 68.868 -0.203 0.000 0.868 152 T HN 0.276 nan 8.240 nan 0.000 0.444 153 F N 1.286 121.176 119.950 -0.099 0.000 2.146 153 F HA 0.097 4.624 4.527 -0.000 0.000 0.298 153 F C 2.587 178.251 175.800 -0.226 0.000 1.096 153 F CA 0.662 58.572 58.000 -0.149 0.000 1.275 153 F CB -0.376 38.643 39.000 0.033 0.000 1.008 153 F HN -0.031 nan 8.300 nan 0.000 0.480 154 R N -0.107 120.459 120.500 0.111 0.000 2.073 154 R HA -0.148 4.191 4.340 -0.001 0.000 0.234 154 R C 2.189 178.424 176.300 -0.109 0.000 1.134 154 R CA 2.105 58.247 56.100 0.070 0.000 0.952 154 R CB -0.421 29.945 30.300 0.110 0.000 0.850 154 R HN 0.421 nan 8.270 nan 0.000 0.433 155 T N -4.496 109.967 114.554 -0.152 0.000 3.040 155 T HA 0.173 4.523 4.350 -0.001 0.000 0.252 155 T C 1.282 175.801 174.700 -0.300 0.000 1.064 155 T CA 0.618 62.608 62.100 -0.183 0.000 1.110 155 T CB 0.605 69.411 68.868 -0.104 0.000 0.921 155 T HN 0.393 nan 8.240 nan 0.000 0.480 156 G N 1.756 110.318 108.800 -0.397 0.000 2.160 156 G HA2 -0.199 3.760 3.960 -0.001 0.000 0.251 156 G HA3 -0.199 3.760 3.960 -0.001 0.000 0.251 156 G C 0.224 174.881 174.900 -0.406 0.000 1.008 156 G CA 0.792 45.620 45.100 -0.454 0.000 0.724 156 G HN 1.275 nan 8.290 nan 0.000 0.514 157 T N -4.638 109.703 114.554 -0.355 0.000 2.888 157 T HA 0.592 4.942 4.350 -0.001 0.000 0.288 157 T C 0.357 174.869 174.700 -0.314 0.000 1.063 157 T CA -0.501 61.414 62.100 -0.308 0.000 1.010 157 T CB 1.314 70.116 68.868 -0.109 0.000 1.214 157 T HN 0.317 nan 8.240 nan 0.000 0.533 158 W N 0.300 121.601 121.300 0.000 0.000 3.325 158 W HA 0.253 4.913 4.660 -0.001 0.000 0.370 158 W C 0.891 177.471 176.519 0.102 0.000 1.169 158 W CA -0.592 56.790 57.345 0.062 0.000 1.874 158 W CB 0.036 29.511 29.460 0.026 0.000 1.076 158 W HN 0.723 nan 8.180 nan 0.000 0.684 159 D N 0.990 121.513 120.400 0.205 0.000 2.158 159 D HA -0.231 4.408 4.640 -0.001 0.000 0.197 159 D C 2.223 178.589 176.300 0.111 0.000 0.995 159 D CA 1.807 55.887 54.000 0.135 0.000 0.846 159 D CB -0.552 40.285 40.800 0.061 0.000 0.941 159 D HN 0.201 nan 8.370 nan 0.000 0.456 160 A N -0.652 122.223 122.820 0.092 0.000 2.121 160 A HA -0.141 4.178 4.320 -0.001 0.000 0.218 160 A C 1.325 178.786 177.584 -0.205 0.000 1.154 160 A CA 0.836 52.828 52.037 -0.074 0.000 0.679 160 A CB -0.530 18.378 19.000 -0.155 0.000 0.795 160 A HN 0.288 nan 8.150 nan 0.000 0.458 161 Y N -0.521 119.842 120.300 0.105 0.000 2.444 161 Y HA 0.256 4.805 4.550 -0.001 0.000 0.249 161 Y C 0.955 176.882 175.900 0.045 0.000 1.134 161 Y CA 0.022 58.171 58.100 0.082 0.000 1.261 161 Y CB 0.360 38.888 38.460 0.113 0.000 1.143 161 Y HN 0.130 nan 8.280 nan 0.000 0.523 162 K N 0.000 120.498 120.400 0.163 0.000 2.780 162 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 162 K CA 0.000 56.346 56.287 0.098 0.000 0.838 162 K CB 0.000 32.560 32.500 0.101 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543