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 2q9e_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKXELDKAI DATA SEQUENCE GRNTAGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM 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 0.000 175.842 176.300 -0.763 0.000 1.140 1 M CA 0.000 54.819 55.300 -0.801 0.000 0.988 1 M CB 0.000 31.744 32.600 -1.427 0.000 1.302 2 N N 0.978 119.300 118.700 -0.631 0.000 3.039 2 N HA 0.401 5.141 4.740 0.000 0.000 0.257 2 N C -0.176 175.202 175.510 -0.220 0.000 1.497 2 N CA -0.822 52.068 53.050 -0.267 0.000 0.861 2 N CB 0.396 38.865 38.487 -0.030 0.000 1.479 2 N HN 0.587 nan 8.380 nan 0.000 0.547 3 I N -0.240 120.298 120.570 -0.053 0.000 2.248 3 I HA -0.049 4.121 4.170 0.000 0.000 0.248 3 I C 1.189 177.154 176.117 -0.254 0.000 1.107 3 I CA 1.411 62.615 61.300 -0.159 0.000 1.373 3 I CB -0.617 37.239 38.000 -0.240 0.000 1.055 3 I HN 0.590 nan 8.210 nan 0.000 0.418 4 F N 1.037 120.921 119.950 -0.110 0.000 2.102 4 F HA -0.180 4.347 4.527 0.001 0.000 0.298 4 F C 2.490 178.332 175.800 0.070 0.000 1.105 4 F CA 1.934 59.919 58.000 -0.025 0.000 1.239 4 F CB -0.762 38.202 39.000 -0.060 0.000 0.991 4 F HN 0.135 nan 8.300 nan 0.000 0.474 5 E N -0.081 120.173 120.200 0.090 0.000 2.110 5 E HA -0.256 4.094 4.350 0.000 0.000 0.193 5 E C 2.192 178.696 176.600 -0.160 0.000 0.988 5 E CA 1.346 57.716 56.400 -0.050 0.000 0.804 5 E CB -0.365 29.233 29.700 -0.171 0.000 0.745 5 E HN 0.449 nan 8.360 nan 0.000 0.458 6 M N 0.954 120.372 119.600 -0.305 0.000 2.065 6 M HA -0.200 4.281 4.480 0.000 0.000 0.259 6 M C 2.200 178.347 176.300 -0.254 0.000 1.069 6 M CA 1.607 56.621 55.300 -0.477 0.000 1.110 6 M CB -0.050 32.280 32.600 -0.450 0.000 1.328 6 M HN 0.123 nan 8.290 nan 0.000 0.405 7 L N -0.212 120.921 121.223 -0.150 0.000 2.083 7 L HA -0.204 4.136 4.340 0.000 0.000 0.209 7 L C 2.659 179.449 176.870 -0.132 0.000 1.083 7 L CA 1.084 55.841 54.840 -0.138 0.000 0.752 7 L CB -0.622 41.308 42.059 -0.215 0.000 0.899 7 L HN 0.348 nan 8.230 nan 0.000 0.433 8 R N 0.677 121.126 120.500 -0.084 0.000 2.105 8 R HA -0.173 4.167 4.340 0.000 0.000 0.239 8 R C 2.010 178.257 176.300 -0.088 0.000 1.135 8 R CA 1.616 57.610 56.100 -0.176 0.000 0.967 8 R CB -0.418 29.841 30.300 -0.068 0.000 0.861 8 R HN 0.163 nan 8.270 nan 0.000 0.442 9 I N 1.123 121.679 120.570 -0.023 0.000 2.113 9 I HA -0.242 3.929 4.170 0.000 0.000 0.238 9 I C 1.509 177.673 176.117 0.078 0.000 1.070 9 I CA 1.657 62.992 61.300 0.058 0.000 1.332 9 I CB -1.255 36.864 38.000 0.199 0.000 1.044 9 I HN 0.209 nan 8.210 nan 0.000 0.402 10 D N 0.601 121.071 120.400 0.116 0.000 2.144 10 D HA -0.155 4.486 4.640 0.000 0.000 0.199 10 D C 2.081 178.426 176.300 0.075 0.000 0.984 10 D CA 1.052 55.129 54.000 0.127 0.000 0.834 10 D CB 0.010 40.916 40.800 0.176 0.000 0.955 10 D HN 0.404 nan 8.370 nan 0.000 0.465 11 E N 0.028 120.240 120.200 0.020 0.000 2.276 11 E HA 0.204 4.554 4.350 0.000 0.000 0.193 11 E C 1.430 178.032 176.600 0.002 0.000 0.983 11 E CA 0.533 56.961 56.400 0.046 0.000 0.861 11 E CB 0.570 30.299 29.700 0.048 0.000 0.817 11 E HN 0.208 nan 8.360 nan 0.000 0.485 12 G N 1.535 110.304 108.800 -0.052 0.000 2.741 12 G HA2 -0.216 3.745 3.960 0.000 0.000 0.222 12 G HA3 -0.216 3.745 3.960 0.000 0.000 0.222 12 G C -0.964 173.887 174.900 -0.083 0.000 1.364 12 G CA -0.123 44.935 45.100 -0.069 0.000 0.866 12 G HN 0.192 nan 8.290 nan 0.000 0.555 13 L N 0.072 121.250 121.223 -0.075 0.000 2.482 13 L HA 0.803 5.143 4.340 0.000 0.000 0.269 13 L C -0.276 176.572 176.870 -0.037 0.000 0.967 13 L CA -0.752 54.060 54.840 -0.048 0.000 0.851 13 L CB 1.632 43.662 42.059 -0.049 0.000 1.242 13 L HN 0.758 nan 8.230 nan 0.000 0.404 14 R N 5.738 126.247 120.500 0.015 0.000 2.534 14 R HA 0.488 4.829 4.340 0.000 0.000 0.301 14 R C 0.032 176.391 176.300 0.097 0.000 0.961 14 R CA -0.629 55.488 56.100 0.028 0.000 0.871 14 R CB 1.973 32.276 30.300 0.005 0.000 1.170 14 R HN 0.779 nan 8.270 nan 0.000 0.446 15 L N 1.080 122.343 121.223 0.067 0.000 2.592 15 L HA 0.216 4.556 4.340 0.000 0.000 0.227 15 L C 0.505 177.425 176.870 0.083 0.000 1.127 15 L CA 0.751 55.632 54.840 0.067 0.000 0.884 15 L CB 0.022 42.105 42.059 0.039 0.000 1.065 15 L HN 0.301 nan 8.230 nan 0.000 0.457 16 K N 0.246 120.714 120.400 0.113 0.000 2.400 16 K HA 0.516 4.836 4.320 0.000 0.000 0.246 16 K C -0.525 176.194 176.600 0.199 0.000 0.995 16 K CA -0.989 55.370 56.287 0.119 0.000 0.840 16 K CB 2.899 35.454 32.500 0.092 0.000 1.293 16 K HN -0.134 nan 8.250 nan 0.000 0.445 17 I N 2.831 123.494 120.570 0.155 0.000 2.648 17 I HA 0.007 4.177 4.170 0.000 0.000 0.284 17 I C -0.198 176.087 176.117 0.280 0.000 1.153 17 I CA 0.261 61.662 61.300 0.169 0.000 1.426 17 I CB -0.139 37.900 38.000 0.066 0.000 1.381 17 I HN 0.540 nan 8.210 nan 0.000 0.571 18 Y N 4.117 124.513 120.300 0.159 0.000 2.705 18 Y HA 0.675 5.225 4.550 0.000 0.000 0.332 18 Y C -1.186 174.811 175.900 0.161 0.000 1.157 18 Y CA -1.526 56.660 58.100 0.143 0.000 1.091 18 Y CB 1.003 39.517 38.460 0.090 0.000 1.301 18 Y HN 0.251 nan 8.280 nan 0.000 0.488 19 K N 1.726 122.237 120.400 0.186 0.000 2.164 19 K HA 0.250 4.571 4.320 0.000 0.000 0.258 19 K C -1.165 175.481 176.600 0.077 0.000 0.951 19 K CA -0.927 55.350 56.287 -0.016 0.000 0.844 19 K CB 1.390 33.848 32.500 -0.070 0.000 1.099 19 K HN 0.817 nan 8.250 nan 0.000 0.435 20 D N 0.019 120.401 120.400 -0.029 0.000 2.433 20 D HA -0.067 4.573 4.640 0.000 0.000 0.255 20 D C 1.075 177.382 176.300 0.012 0.000 1.226 20 D CA -0.370 53.675 54.000 0.074 0.000 1.015 20 D CB 0.207 41.042 40.800 0.059 0.000 1.091 20 D HN 0.562 nan 8.370 nan 0.000 0.527 21 T N -3.293 111.278 114.554 0.030 0.000 3.077 21 T HA -0.103 4.247 4.350 0.000 0.000 0.269 21 T C 0.866 175.504 174.700 -0.104 0.000 1.146 21 T CA 0.711 62.802 62.100 -0.016 0.000 1.091 21 T CB -0.239 68.639 68.868 0.017 0.000 0.892 21 T HN 0.378 nan 8.240 nan 0.000 0.533 22 E N 0.533 120.607 120.200 -0.209 0.000 2.474 22 E HA 0.250 4.600 4.350 0.000 0.000 0.195 22 E C 1.618 177.851 176.600 -0.611 0.000 1.039 22 E CA 0.494 56.621 56.400 -0.453 0.000 0.881 22 E CB 0.219 29.495 29.700 -0.707 0.000 0.970 22 E HN 0.706 nan 8.360 nan 0.000 0.486 23 G N 1.301 109.881 108.800 -0.366 0.000 2.148 23 G HA2 -0.303 3.657 3.960 0.000 0.000 0.254 23 G HA3 -0.303 3.657 3.960 0.000 0.000 0.254 23 G C -0.011 174.698 174.900 -0.317 0.000 0.981 23 G CA 0.146 45.064 45.100 -0.304 0.000 0.670 23 G HN 0.327 nan 8.290 nan 0.000 0.528 24 Y N -0.451 119.720 120.300 -0.216 0.000 2.308 24 Y HA 0.500 5.051 4.550 0.001 0.000 0.329 24 Y C 1.053 176.775 175.900 -0.297 0.000 1.111 24 Y CA -1.425 56.515 58.100 -0.267 0.000 1.179 24 Y CB 0.696 39.070 38.460 -0.144 0.000 1.201 24 Y HN 0.183 nan 8.280 nan 0.000 0.483 25 Y N 2.229 122.567 120.300 0.064 0.000 2.721 25 Y HA 0.046 4.596 4.550 0.001 0.000 0.329 25 Y C 0.567 176.371 175.900 -0.160 0.000 1.211 25 Y CA 0.366 58.429 58.100 -0.062 0.000 1.512 25 Y CB 0.273 38.715 38.460 -0.030 0.000 1.249 25 Y HN 0.532 nan 8.280 nan 0.000 0.549 26 T N 4.770 119.200 114.554 -0.206 0.000 2.883 26 T HA 0.715 5.066 4.350 0.000 0.000 0.296 26 T C -1.202 173.278 174.700 -0.366 0.000 1.117 26 T CA -0.754 61.116 62.100 -0.382 0.000 1.006 26 T CB 2.169 70.610 68.868 -0.711 0.000 1.191 26 T HN 0.545 nan 8.240 nan 0.000 0.508 27 I N -0.616 119.923 120.570 -0.051 0.000 3.066 27 I HA 0.555 4.725 4.170 0.000 0.000 0.307 27 I C 0.604 176.895 176.117 0.289 0.000 1.366 27 I CA 0.322 61.738 61.300 0.192 0.000 0.972 27 I CB 1.557 39.651 38.000 0.155 0.000 1.307 27 I HN 0.901 nan 8.210 nan 0.000 0.470 28 G N 4.563 113.525 108.800 0.271 0.000 2.565 28 G HA2 -0.288 3.672 3.960 0.000 0.000 0.295 28 G HA3 -0.288 3.672 3.960 0.000 0.000 0.295 28 G C -0.056 174.949 174.900 0.175 0.000 1.165 28 G CA 0.475 45.686 45.100 0.185 0.000 0.977 28 G HN 0.755 nan 8.290 nan 0.000 0.546 29 I N 2.621 123.266 120.570 0.124 0.000 2.578 29 I HA 0.492 4.663 4.170 0.000 0.000 0.284 29 I C 1.299 177.559 176.117 0.238 0.000 1.156 29 I CA 0.663 61.965 61.300 0.003 0.000 1.165 29 I CB 0.387 38.107 38.000 -0.466 0.000 1.567 29 I HN 1.776 nan 8.210 nan 0.000 0.546 30 G N 2.689 111.687 108.800 0.329 0.000 2.221 30 G HA2 -0.338 3.623 3.960 0.000 0.000 0.265 30 G HA3 -0.338 3.623 3.960 0.000 0.000 0.265 30 G C 0.086 175.148 174.900 0.269 0.000 1.041 30 G CA -0.012 45.320 45.100 0.386 0.000 0.807 30 G HN 0.731 nan 8.290 nan 0.000 0.502 31 H N -0.368 118.789 119.070 0.144 0.000 2.846 31 H HA 0.528 5.084 4.556 0.000 0.000 0.278 31 H C 0.604 175.925 175.328 -0.011 0.000 1.117 31 H CA -0.813 55.262 56.048 0.046 0.000 1.406 31 H CB 0.496 30.301 29.762 0.072 0.000 1.445 31 H HN 0.384 nan 8.280 nan 0.000 0.469 32 L N 5.672 126.608 121.223 -0.480 0.000 2.462 32 L HA 0.087 4.427 4.340 0.000 0.000 0.272 32 L C -0.092 176.515 176.870 -0.438 0.000 1.166 32 L CA 0.439 55.074 54.840 -0.342 0.000 0.880 32 L CB 0.292 42.197 42.059 -0.256 0.000 1.142 32 L HN 0.867 nan 8.230 nan 0.000 0.473 33 L N 3.170 124.294 121.223 -0.165 0.000 2.221 33 L HA 0.238 4.578 4.340 0.000 0.000 0.202 33 L C 0.850 177.687 176.870 -0.056 0.000 1.074 33 L CA 0.889 55.701 54.840 -0.047 0.000 0.795 33 L CB -0.023 42.067 42.059 0.053 0.000 0.960 33 L HN 0.847 nan 8.230 nan 0.000 0.458 34 T N -2.338 112.179 114.554 -0.062 0.000 2.770 34 T HA 0.157 4.508 4.350 0.000 0.000 0.323 34 T C -0.548 174.040 174.700 -0.186 0.000 1.683 34 T CA -0.653 61.390 62.100 -0.095 0.000 1.024 34 T CB 1.311 70.169 68.868 -0.016 0.000 1.557 34 T HN -0.043 nan 8.240 nan 0.000 0.494 35 K N 0.805 121.018 120.400 -0.312 0.000 2.367 35 K HA 0.231 4.551 4.320 0.000 0.000 0.194 35 K C 0.868 177.368 176.600 -0.167 0.000 1.027 35 K CA -0.049 55.884 56.287 -0.591 0.000 1.075 35 K CB 0.358 32.400 32.500 -0.762 0.000 0.845 35 K HN 0.483 nan 8.250 nan 0.000 0.529 36 S N 2.223 117.902 115.700 -0.035 0.000 2.560 36 S HA 0.054 4.525 4.470 0.000 0.000 0.284 36 S C -1.466 173.234 174.600 0.167 0.000 1.327 36 S CA -1.228 57.008 58.200 0.061 0.000 1.055 36 S CB 0.674 63.911 63.200 0.062 0.000 0.868 36 S HN 0.059 nan 8.310 nan 0.000 0.506 37 P HA 0.064 nan 4.420 nan 0.000 0.241 37 P C 0.147 177.646 177.300 0.331 0.000 1.191 37 P CA 0.088 63.298 63.100 0.184 0.000 0.771 37 P CB -0.024 31.736 31.700 0.099 0.000 0.929 38 S N 0.637 116.484 115.700 0.245 0.000 2.448 38 S HA 0.140 4.610 4.470 0.000 0.000 0.279 38 S C 1.103 175.726 174.600 0.038 0.000 1.195 38 S CA -0.708 57.578 58.200 0.144 0.000 1.051 38 S CB -0.011 63.225 63.200 0.060 0.000 0.948 38 S HN -0.105 nan 8.310 nan 0.000 0.493 39 L N 6.154 127.309 121.223 -0.113 0.000 2.141 39 L HA 0.016 4.357 4.340 0.000 0.000 0.209 39 L C 1.886 178.567 176.870 -0.315 0.000 1.094 39 L CA 1.782 56.288 54.840 -0.555 0.000 0.763 39 L CB -0.776 41.069 42.059 -0.356 0.000 0.908 39 L HN 0.659 nan 8.230 nan 0.000 0.437 40 N N 0.259 118.873 118.700 -0.143 0.000 2.120 40 N HA -0.124 4.616 4.740 0.000 0.000 0.188 40 N C 1.852 177.312 175.510 -0.083 0.000 1.024 40 N CA 1.538 54.532 53.050 -0.094 0.000 0.852 40 N CB -0.412 38.047 38.487 -0.047 0.000 1.003 40 N HN 0.519 nan 8.380 nan 0.000 0.424 41 A N 0.985 123.767 122.820 -0.063 0.000 1.933 41 A HA 0.019 4.339 4.320 0.000 0.000 0.218 41 A C 2.354 179.906 177.584 -0.054 0.000 1.175 41 A CA 1.884 53.898 52.037 -0.037 0.000 0.628 41 A CB -0.722 18.276 19.000 -0.003 0.000 0.814 41 A HN 0.320 nan 8.150 nan 0.000 0.444 42 A N -0.355 122.397 122.820 -0.113 0.000 1.930 42 A HA -0.011 4.309 4.320 0.000 0.000 0.217 42 A C 1.519 179.037 177.584 -0.111 0.000 1.175 42 A CA 1.152 53.114 52.037 -0.125 0.000 0.627 42 A CB -0.242 18.555 19.000 -0.338 0.000 0.815 42 A HN 0.540 nan 8.150 nan 0.000 0.443 46 L N 2.650 123.883 121.223 0.018 0.000 2.017 46 L HA -0.079 4.262 4.340 0.000 0.000 0.208 46 L C 1.508 178.383 176.870 0.008 0.000 1.073 46 L CA 2.380 57.234 54.840 0.023 0.000 0.745 46 L CB -0.438 41.630 42.059 0.015 0.000 0.894 46 L HN -0.018 nan 8.230 nan 0.000 0.432 47 D N -0.417 119.982 120.400 -0.001 0.000 2.149 47 D HA -0.225 4.416 4.640 0.000 0.000 0.198 47 D C 2.160 178.459 176.300 -0.002 0.000 0.990 47 D CA 1.378 55.376 54.000 -0.003 0.000 0.839 47 D CB -0.106 40.690 40.800 -0.006 0.000 0.948 47 D HN 0.409 nan 8.370 nan 0.000 0.460 48 K N 0.429 120.830 120.400 0.001 0.000 2.057 48 K HA -0.071 4.249 4.320 0.000 0.000 0.207 48 K C 1.944 178.547 176.600 0.004 0.000 1.049 48 K CA 1.280 57.569 56.287 0.003 0.000 0.931 48 K CB -0.034 32.469 32.500 0.006 0.000 0.714 48 K HN 0.047 nan 8.250 nan 0.000 0.440 49 A N 1.070 123.895 122.820 0.008 0.000 1.969 49 A HA -0.063 4.258 4.320 0.000 0.000 0.218 49 A C 1.930 179.498 177.584 -0.026 0.000 1.169 49 A CA 1.013 53.047 52.037 -0.005 0.000 0.635 49 A CB -0.243 18.757 19.000 -0.001 0.000 0.810 49 A HN 0.296 nan 8.150 nan 0.000 0.445 50 I N -1.645 118.914 120.570 -0.019 0.000 2.703 50 I HA 0.111 4.281 4.170 0.000 0.000 0.259 50 I C 1.823 177.934 176.117 -0.011 0.000 1.151 50 I CA 1.441 62.730 61.300 -0.019 0.000 1.470 50 I CB -1.358 36.635 38.000 -0.013 0.000 1.112 50 I HN 0.516 nan 8.210 nan 0.000 0.437 51 G N 2.559 111.355 108.800 -0.007 0.000 2.131 51 G HA2 -0.232 3.728 3.960 0.000 0.000 0.223 51 G HA3 -0.232 3.728 3.960 0.000 0.000 0.223 51 G C 0.352 175.249 174.900 -0.004 0.000 0.990 51 G CA 0.336 45.433 45.100 -0.005 0.000 0.671 51 G HN 0.589 nan 8.290 nan 0.000 0.521 52 R N -1.798 118.700 120.500 -0.004 0.000 2.747 52 R HA 0.589 4.929 4.340 0.000 0.000 0.272 52 R C -1.062 175.236 176.300 -0.003 0.000 1.032 52 R CA -0.931 55.168 56.100 -0.003 0.000 0.896 52 R CB 0.226 30.525 30.300 -0.002 0.000 1.253 52 R HN 0.101 nan 8.270 nan 0.000 0.461 53 N N 0.983 119.681 118.700 -0.003 0.000 2.402 53 N HA 0.018 4.758 4.740 0.000 0.000 0.252 53 N C 0.261 175.769 175.510 -0.003 0.000 1.118 53 N CA 0.244 53.292 53.050 -0.004 0.000 0.945 53 N CB 1.356 39.841 38.487 -0.004 0.000 1.147 53 N HN 0.706 nan 8.380 nan 0.000 0.495 54 T N 1.039 115.592 114.554 -0.003 0.000 3.057 54 T HA 0.167 4.518 4.350 0.000 0.000 0.254 54 T C 1.059 175.759 174.700 0.000 0.000 1.094 54 T CA 0.437 62.538 62.100 0.001 0.000 1.088 54 T CB -0.268 68.602 68.868 0.003 0.000 0.934 54 T HN 0.642 nan 8.240 nan 0.000 0.497 55 A N 0.686 123.503 122.820 -0.004 0.000 2.826 55 A HA 0.095 4.415 4.320 0.000 0.000 0.274 55 A C 1.843 179.424 177.584 -0.005 0.000 1.443 55 A CA 1.293 53.326 52.037 -0.006 0.000 0.833 55 A CB -2.318 16.681 19.000 -0.002 0.000 1.023 55 A HN 2.174 nan 8.150 nan 0.000 0.600 56 G N -4.072 104.725 108.800 -0.006 0.000 2.159 56 G HA2 0.059 4.019 3.960 0.000 0.000 0.256 56 G HA3 0.059 4.019 3.960 0.000 0.000 0.256 56 G C 0.232 175.143 174.900 0.018 0.000 0.977 56 G CA 0.550 45.649 45.100 -0.002 0.000 0.652 56 G HN 1.869 nan 8.290 nan 0.000 0.531 57 V N 1.973 121.898 119.914 0.018 0.000 2.588 57 V HA 0.777 4.897 4.120 0.000 0.000 0.304 57 V C 0.534 176.642 176.094 0.024 0.000 1.042 57 V CA -0.450 61.865 62.300 0.026 0.000 0.877 57 V CB 1.823 33.659 31.823 0.021 0.000 0.996 57 V HN 0.678 nan 8.190 nan 0.000 0.425 58 I N 1.188 121.777 120.570 0.032 0.000 3.067 58 I HA 0.888 5.059 4.170 0.000 0.000 0.312 58 I C 0.296 176.428 176.117 0.026 0.000 1.073 58 I CA -0.592 60.724 61.300 0.026 0.000 1.016 58 I CB 2.506 40.523 38.000 0.029 0.000 1.227 58 I HN 0.647 nan 8.210 nan 0.000 0.456 59 T N -1.089 113.478 114.554 0.021 0.000 2.862 59 T HA 0.292 4.642 4.350 0.000 0.000 0.276 59 T C 0.800 175.515 174.700 0.024 0.000 0.974 59 T CA -0.509 61.602 62.100 0.019 0.000 0.966 59 T CB 1.796 70.672 68.868 0.014 0.000 1.072 59 T HN 0.910 nan 8.240 nan 0.000 0.538 60 K N 0.096 120.509 120.400 0.021 0.000 2.057 60 K HA -0.173 4.147 4.320 0.000 0.000 0.207 60 K C 1.413 178.032 176.600 0.032 0.000 1.049 60 K CA 1.851 58.152 56.287 0.024 0.000 0.931 60 K CB -0.398 32.112 32.500 0.015 0.000 0.714 60 K HN 0.592 nan 8.250 nan 0.000 0.440 61 D N 0.887 121.302 120.400 0.025 0.000 2.144 61 D HA -0.147 4.493 4.640 0.000 0.000 0.199 61 D C 1.712 178.032 176.300 0.034 0.000 0.984 61 D CA 1.236 55.252 54.000 0.027 0.000 0.834 61 D CB -0.054 40.755 40.800 0.015 0.000 0.955 61 D HN 0.412 nan 8.370 nan 0.000 0.465 62 E N 0.401 120.617 120.200 0.027 0.000 2.106 62 E HA -0.070 4.280 4.350 0.000 0.000 0.192 62 E C 2.103 178.723 176.600 0.035 0.000 0.984 62 E CA 0.868 57.281 56.400 0.022 0.000 0.806 62 E CB -0.013 29.694 29.700 0.012 0.000 0.750 62 E HN 0.190 nan 8.360 nan 0.000 0.458 63 A N 1.474 124.324 122.820 0.050 0.000 1.902 63 A HA -0.249 4.071 4.320 0.000 0.000 0.217 63 A C 1.905 179.570 177.584 0.136 0.000 1.181 63 A CA 1.523 53.605 52.037 0.075 0.000 0.623 63 A CB -0.402 18.635 19.000 0.062 0.000 0.818 63 A HN 0.165 nan 8.150 nan 0.000 0.443 64 E N -0.540 119.744 120.200 0.139 0.000 2.150 64 E HA -0.183 4.167 4.350 0.000 0.000 0.193 64 E C 2.052 178.781 176.600 0.216 0.000 0.985 64 E CA 1.211 57.749 56.400 0.230 0.000 0.814 64 E CB -0.111 29.681 29.700 0.154 0.000 0.752 64 E HN 0.698 nan 8.360 nan 0.000 0.466 65 K N 1.274 121.744 120.400 0.117 0.000 2.025 65 K HA -0.136 4.184 4.320 0.000 0.000 0.207 65 K C 2.130 178.785 176.600 0.091 0.000 1.049 65 K CA 0.888 57.222 56.287 0.079 0.000 0.933 65 K CB -0.045 32.475 32.500 0.032 0.000 0.714 65 K HN 0.069 nan 8.250 nan 0.000 0.438 66 L N 0.320 121.582 121.223 0.065 0.000 2.042 66 L HA -0.178 4.162 4.340 0.000 0.000 0.210 66 L C 2.441 179.443 176.870 0.220 0.000 1.076 66 L CA 1.422 56.264 54.840 0.004 0.000 0.749 66 L CB -0.472 41.476 42.059 -0.185 0.000 0.893 66 L HN 0.271 nan 8.230 nan 0.000 0.432 67 F N 1.068 121.107 119.950 0.148 0.000 2.102 67 F HA -0.287 4.240 4.527 0.000 0.000 0.298 67 F C 2.237 178.229 175.800 0.320 0.000 1.105 67 F CA 1.838 60.009 58.000 0.284 0.000 1.239 67 F CB -0.084 39.074 39.000 0.264 0.000 0.991 67 F HN 0.158 nan 8.300 nan 0.000 0.474 68 N N -0.227 118.597 118.700 0.206 0.000 2.120 68 N HA -0.233 4.507 4.740 0.000 0.000 0.188 68 N C 1.639 177.217 175.510 0.113 0.000 1.024 68 N CA 1.488 54.626 53.050 0.146 0.000 0.852 68 N CB -0.182 38.359 38.487 0.090 0.000 1.003 68 N HN 0.474 nan 8.380 nan 0.000 0.424 69 Q N 0.449 120.313 119.800 0.105 0.000 2.084 69 Q HA -0.137 4.203 4.340 0.000 0.000 0.202 69 Q C 1.049 177.097 176.000 0.080 0.000 0.978 69 Q CA 1.065 56.913 55.803 0.075 0.000 0.844 69 Q CB 0.056 28.827 28.738 0.056 0.000 0.898 69 Q HN 0.390 nan 8.270 nan 0.000 0.426 70 D N 0.009 120.489 120.400 0.132 0.000 2.144 70 D HA -0.102 4.538 4.640 0.000 0.000 0.200 70 D C 1.982 178.352 176.300 0.117 0.000 0.978 70 D CA 0.853 54.904 54.000 0.085 0.000 0.833 70 D CB -0.041 40.800 40.800 0.069 0.000 0.961 70 D HN 0.046 nan 8.370 nan 0.000 0.470 71 V N 1.067 121.058 119.914 0.128 0.000 2.427 71 V HA -0.207 3.913 4.120 0.000 0.000 0.248 71 V C 2.106 178.179 176.094 -0.034 0.000 1.051 71 V CA 1.653 63.943 62.300 -0.018 0.000 1.048 71 V CB -0.402 31.090 31.823 -0.552 0.000 0.666 71 V HN 0.084 nan 8.190 nan 0.000 0.456 72 D N 0.637 121.039 120.400 0.004 0.000 2.097 72 D HA -0.161 4.479 4.640 0.000 0.000 0.195 72 D C 2.123 178.421 176.300 -0.004 0.000 0.989 72 D CA 1.651 55.659 54.000 0.014 0.000 0.827 72 D CB -0.144 40.679 40.800 0.038 0.000 0.966 72 D HN 0.354 nan 8.370 nan 0.000 0.456 73 A N 0.306 123.125 122.820 -0.001 0.000 1.933 73 A HA 0.062 4.383 4.320 0.000 0.000 0.218 73 A C 2.350 179.912 177.584 -0.036 0.000 1.175 73 A CA 2.118 54.143 52.037 -0.020 0.000 0.628 73 A CB -0.950 18.035 19.000 -0.025 0.000 0.814 73 A HN 0.330 nan 8.150 nan 0.000 0.444 74 A N -0.659 122.148 122.820 -0.022 0.000 1.898 74 A HA 0.048 4.368 4.320 0.000 0.000 0.216 74 A C 2.216 179.754 177.584 -0.078 0.000 1.181 74 A CA 1.673 53.696 52.037 -0.023 0.000 0.620 74 A CB -0.799 18.244 19.000 0.071 0.000 0.819 74 A HN 0.350 nan 8.150 nan 0.000 0.442 75 V N 0.015 119.877 119.914 -0.086 0.000 2.358 75 V HA -0.233 3.887 4.120 0.000 0.000 0.246 75 V C 2.627 178.631 176.094 -0.150 0.000 1.047 75 V CA 2.131 64.341 62.300 -0.150 0.000 1.035 75 V CB -0.777 30.997 31.823 -0.083 0.000 0.658 75 V HN 0.512 nan 8.190 nan 0.000 0.452 76 R N 0.107 120.557 120.500 -0.083 0.000 2.096 76 R HA -0.097 4.244 4.340 0.000 0.000 0.235 76 R C 2.458 178.711 176.300 -0.078 0.000 1.127 76 R CA 1.376 57.436 56.100 -0.066 0.000 0.968 76 R CB -0.802 29.477 30.300 -0.036 0.000 0.861 76 R HN 0.594 nan 8.270 nan 0.000 0.440 77 G N 1.211 109.963 108.800 -0.079 0.000 2.422 77 G HA2 -0.231 3.729 3.960 0.000 0.000 0.218 77 G HA3 -0.231 3.729 3.960 0.000 0.000 0.218 77 G C 1.439 176.280 174.900 -0.097 0.000 1.146 77 G CA 0.582 45.638 45.100 -0.074 0.000 0.769 77 G HN 0.170 nan 8.290 nan 0.000 0.547 78 I N 0.262 120.737 120.570 -0.158 0.000 2.252 78 I HA -0.073 4.098 4.170 0.000 0.000 0.245 78 I C 2.581 178.587 176.117 -0.183 0.000 1.102 78 I CA 0.621 61.794 61.300 -0.212 0.000 1.385 78 I CB -0.132 37.614 38.000 -0.424 0.000 1.064 78 I HN 0.109 nan 8.210 nan 0.000 0.414 79 L N 0.752 121.863 121.223 -0.186 0.000 2.275 79 L HA -0.136 4.204 4.340 0.000 0.000 0.215 79 L C 2.342 179.186 176.870 -0.044 0.000 1.119 79 L CA 0.986 55.768 54.840 -0.097 0.000 0.790 79 L CB -0.481 41.537 42.059 -0.068 0.000 0.919 79 L HN 0.372 nan 8.230 nan 0.000 0.443 80 R N -0.825 119.647 120.500 -0.047 0.000 2.393 80 R HA 0.097 4.438 4.340 0.000 0.000 0.244 80 R C 0.420 176.707 176.300 -0.022 0.000 0.920 80 R CA -0.131 55.953 56.100 -0.026 0.000 1.076 80 R CB -0.208 30.078 30.300 -0.024 0.000 1.119 80 R HN 0.130 nan 8.270 nan 0.000 0.524 81 N N 1.016 119.700 118.700 -0.028 0.000 2.425 81 N HA 0.160 4.900 4.740 0.000 0.000 0.268 81 N C 0.486 175.994 175.510 -0.003 0.000 0.991 81 N CA 0.141 53.181 53.050 -0.017 0.000 0.931 81 N CB 1.897 40.369 38.487 -0.025 0.000 1.130 81 N HN 0.202 nan 8.380 nan 0.000 0.493 82 A N 4.470 127.291 122.820 0.003 0.000 1.948 82 A HA -0.189 4.131 4.320 0.000 0.000 0.220 82 A C 1.826 179.419 177.584 0.016 0.000 1.177 82 A CA 1.616 53.659 52.037 0.010 0.000 0.636 82 A CB -0.028 18.977 19.000 0.008 0.000 0.815 82 A HN 0.688 nan 8.150 nan 0.000 0.449 83 K N -0.353 120.056 120.400 0.016 0.000 2.098 83 K HA 0.240 4.560 4.320 0.000 0.000 0.203 83 K C 1.751 178.370 176.600 0.031 0.000 1.051 83 K CA 0.805 57.106 56.287 0.023 0.000 0.957 83 K CB -0.354 32.161 32.500 0.024 0.000 0.738 83 K HN 0.458 nan 8.250 nan 0.000 0.447 84 L N 0.727 121.964 121.223 0.023 0.000 2.072 84 L HA -0.072 4.268 4.340 0.000 0.000 0.205 84 L C 2.334 179.240 176.870 0.060 0.000 1.079 84 L CA 1.048 55.906 54.840 0.030 0.000 0.752 84 L CB -0.443 41.609 42.059 -0.011 0.000 0.906 84 L HN 0.099 nan 8.230 nan 0.000 0.436 85 K N 1.043 121.467 120.400 0.040 0.000 2.020 85 K HA -0.171 4.150 4.320 0.000 0.000 0.212 85 K C -0.570 176.109 176.600 0.132 0.000 1.050 85 K CA 1.796 58.130 56.287 0.079 0.000 0.929 85 K CB -1.300 31.227 32.500 0.045 0.000 0.714 85 K HN 0.075 nan 8.250 nan 0.000 0.443 86 P HA -0.160 nan 4.420 nan 0.000 0.216 86 P C 1.266 178.623 177.300 0.096 0.000 1.153 86 P CA 1.258 64.405 63.100 0.078 0.000 0.858 86 P CB 0.019 31.750 31.700 0.050 0.000 0.789 87 V N -1.561 118.418 119.914 0.109 0.000 2.307 87 V HA -0.257 3.864 4.120 0.000 0.000 0.245 87 V C 2.312 178.513 176.094 0.179 0.000 1.045 87 V CA 1.657 64.031 62.300 0.122 0.000 1.024 87 V CB -1.462 30.428 31.823 0.111 0.000 0.651 87 V HN 0.057 nan 8.190 nan 0.000 0.449 88 Y N 1.346 121.683 120.300 0.062 0.000 2.165 88 Y HA -0.282 4.268 4.550 0.000 0.000 0.286 88 Y C 2.412 178.347 175.900 0.057 0.000 1.155 88 Y CA 2.045 60.183 58.100 0.064 0.000 1.164 88 Y CB -0.155 38.333 38.460 0.045 0.000 0.978 88 Y HN 0.298 nan 8.280 nan 0.000 0.513 89 D N -0.530 119.957 120.400 0.146 0.000 2.123 89 D HA -0.205 4.435 4.640 0.000 0.000 0.196 89 D C 2.453 178.749 176.300 -0.006 0.000 0.992 89 D CA 1.853 55.877 54.000 0.040 0.000 0.833 89 D CB -0.564 40.281 40.800 0.075 0.000 0.954 89 D HN 0.483 nan 8.370 nan 0.000 0.455 90 S N -0.262 115.460 115.700 0.037 0.000 2.447 90 S HA -0.053 4.417 4.470 0.000 0.000 0.233 90 S C 1.113 175.751 174.600 0.064 0.000 1.006 90 S CA 0.084 58.312 58.200 0.047 0.000 0.957 90 S CB -0.414 62.824 63.200 0.063 0.000 0.773 90 S HN 0.139 nan 8.310 nan 0.000 0.507 91 L N 2.753 123.999 121.223 0.039 0.000 2.436 91 L HA 0.325 4.665 4.340 0.000 0.000 0.265 91 L C 0.365 177.201 176.870 -0.057 0.000 1.168 91 L CA -0.679 54.186 54.840 0.042 0.000 0.815 91 L CB 0.265 42.348 42.059 0.041 0.000 1.109 91 L HN 0.396 nan 8.230 nan 0.000 0.462 92 D N 0.851 121.222 120.400 -0.048 0.000 2.398 92 D HA 0.289 4.929 4.640 0.000 0.000 0.247 92 D C 0.934 177.148 176.300 -0.144 0.000 1.227 92 D CA -0.084 53.863 54.000 -0.089 0.000 0.980 92 D CB 0.824 41.566 40.800 -0.097 0.000 1.106 92 D HN 0.530 nan 8.370 nan 0.000 0.493 93 A N 0.228 122.975 122.820 -0.121 0.000 1.873 93 A HA -0.188 4.132 4.320 0.000 0.000 0.218 93 A C 2.204 179.702 177.584 -0.143 0.000 1.193 93 A CA 1.968 53.946 52.037 -0.098 0.000 0.629 93 A CB -1.287 17.704 19.000 -0.016 0.000 0.826 93 A HN 0.448 nan 8.150 nan 0.000 0.447 94 V N 0.010 119.760 119.914 -0.273 0.000 2.295 94 V HA -0.280 3.841 4.120 0.000 0.000 0.246 94 V C 2.619 178.382 176.094 -0.552 0.000 1.049 94 V CA 2.289 64.220 62.300 -0.614 0.000 1.024 94 V CB -0.899 30.359 31.823 -0.942 0.000 0.648 94 V HN 0.518 nan 8.190 nan 0.000 0.447 95 R N -0.383 119.867 120.500 -0.416 0.000 2.115 95 R HA -0.071 4.269 4.340 0.000 0.000 0.230 95 R C 2.532 178.700 176.300 -0.219 0.000 1.111 95 R CA 1.035 56.922 56.100 -0.356 0.000 0.976 95 R CB -0.317 29.867 30.300 -0.192 0.000 0.870 95 R HN 0.477 nan 8.270 nan 0.000 0.445 96 R N 0.368 120.777 120.500 -0.152 0.000 2.096 96 R HA -0.081 4.260 4.340 0.000 0.000 0.235 96 R C 2.303 178.626 176.300 0.038 0.000 1.127 96 R CA 1.337 57.405 56.100 -0.054 0.000 0.968 96 R CB -0.292 29.845 30.300 -0.272 0.000 0.861 96 R HN 0.194 nan 8.270 nan 0.000 0.440 97 A N 1.095 123.877 122.820 -0.064 0.000 1.902 97 A HA -0.134 4.187 4.320 0.000 0.000 0.217 97 A C 2.337 179.845 177.584 -0.127 0.000 1.181 97 A CA 1.720 53.743 52.037 -0.024 0.000 0.623 97 A CB -0.568 18.500 19.000 0.113 0.000 0.818 97 A HN 0.407 nan 8.150 nan 0.000 0.443 98 A N -0.751 121.853 122.820 -0.360 0.000 1.933 98 A HA 0.005 4.325 4.320 0.000 0.000 0.218 98 A C 2.110 179.501 177.584 -0.322 0.000 1.175 98 A CA 1.666 53.358 52.037 -0.575 0.000 0.628 98 A CB -0.529 17.587 19.000 -1.474 0.000 0.814 98 A HN 0.577 nan 8.150 nan 0.000 0.444 99 L N 0.061 121.233 121.223 -0.086 0.000 2.027 99 L HA -0.083 4.257 4.340 0.000 0.000 0.206 99 L C 2.253 179.174 176.870 0.085 0.000 1.074 99 L CA 1.723 56.693 54.840 0.217 0.000 0.745 99 L CB -0.471 41.791 42.059 0.339 0.000 0.898 99 L HN 0.436 nan 8.230 nan 0.000 0.433 100 I N -0.173 120.439 120.570 0.069 0.000 2.208 100 I HA -0.341 3.829 4.170 0.000 0.000 0.245 100 I C 2.407 178.546 176.117 0.036 0.000 1.097 100 I CA 1.484 62.799 61.300 0.025 0.000 1.363 100 I CB -0.653 37.350 38.000 0.006 0.000 1.051 100 I HN 0.471 nan 8.210 nan 0.000 0.413 101 N N 1.408 120.112 118.700 0.006 0.000 2.043 101 N HA -0.206 4.534 4.740 0.000 0.000 0.193 101 N C 1.974 177.542 175.510 0.096 0.000 1.037 101 N CA 1.850 54.918 53.050 0.031 0.000 0.851 101 N CB -0.141 38.363 38.487 0.027 0.000 1.027 101 N HN 0.277 nan 8.380 nan 0.000 0.422 102 M N 0.135 119.748 119.600 0.022 0.000 2.080 102 M HA -0.166 4.315 4.480 0.000 0.000 0.260 102 M C 2.257 178.507 176.300 -0.083 0.000 1.068 102 M CA 1.338 56.556 55.300 -0.137 0.000 1.109 102 M CB -0.307 32.097 32.600 -0.328 0.000 1.342 102 M HN -0.029 nan 8.290 nan 0.000 0.405 103 V N -0.143 119.756 119.914 -0.025 0.000 2.343 103 V HA -0.270 3.850 4.120 0.000 0.000 0.247 103 V C 2.116 178.250 176.094 0.067 0.000 1.051 103 V CA 1.874 64.169 62.300 -0.008 0.000 1.036 103 V CB -0.861 30.948 31.823 -0.023 0.000 0.654 103 V HN 0.375 nan 8.190 nan 0.000 0.451 104 F N 0.872 120.804 119.950 -0.030 0.000 2.095 104 F HA -0.250 4.277 4.527 0.001 0.000 0.298 104 F C 2.594 178.415 175.800 0.036 0.000 1.104 104 F CA 2.443 60.451 58.000 0.012 0.000 1.232 104 F CB -0.280 38.744 39.000 0.040 0.000 0.987 104 F HN 0.159 nan 8.300 nan 0.000 0.475 105 Q N 0.107 120.128 119.800 0.368 0.000 2.083 105 Q HA -0.156 4.184 4.340 0.000 0.000 0.198 105 Q C 1.815 177.879 176.000 0.107 0.000 0.969 105 Q CA 1.953 57.917 55.803 0.268 0.000 0.838 105 Q CB -0.102 28.808 28.738 0.286 0.000 0.900 105 Q HN 0.628 nan 8.270 nan 0.000 0.436 106 M N -2.454 117.162 119.600 0.027 0.000 2.347 106 M HA 0.438 4.918 4.480 0.000 0.000 0.324 106 M C 0.213 176.512 176.300 -0.002 0.000 1.028 106 M CA 0.379 55.687 55.300 0.014 0.000 0.988 106 M CB 1.549 34.146 32.600 -0.005 0.000 1.528 106 M HN 0.111 nan 8.290 nan 0.000 0.550 107 G N 2.220 111.006 108.800 -0.024 0.000 2.692 107 G HA2 -0.206 3.755 3.960 0.000 0.000 0.686 107 G HA3 -0.206 3.755 3.960 0.000 0.000 0.686 107 G C -0.069 174.815 174.900 -0.026 0.000 1.243 107 G CA 0.068 45.149 45.100 -0.032 0.000 0.782 107 G HN 0.630 nan 8.290 nan 0.000 0.625 108 E N -0.175 120.006 120.200 -0.032 0.000 2.049 108 E HA -0.193 4.157 4.350 0.000 0.000 0.198 108 E C 2.398 178.994 176.600 -0.008 0.000 1.007 108 E CA 2.377 58.760 56.400 -0.029 0.000 0.809 108 E CB -0.286 29.393 29.700 -0.035 0.000 0.749 108 E HN 0.627 nan 8.360 nan 0.000 0.450 109 T N -0.091 114.462 114.554 -0.002 0.000 2.746 109 T HA -0.106 4.245 4.350 0.000 0.000 0.267 109 T C 1.719 176.442 174.700 0.039 0.000 1.039 109 T CA 1.230 63.338 62.100 0.013 0.000 1.142 109 T CB -0.657 68.215 68.868 0.005 0.000 0.866 109 T HN 0.455 nan 8.240 nan 0.000 0.444 110 G N 0.977 109.805 108.800 0.046 0.000 2.418 110 G HA2 -0.165 3.796 3.960 0.000 0.000 0.217 110 G HA3 -0.165 3.796 3.960 0.000 0.000 0.217 110 G C 1.677 176.698 174.900 0.201 0.000 1.158 110 G CA 0.889 46.047 45.100 0.097 0.000 0.771 110 G HN 0.453 nan 8.290 nan 0.000 0.545 111 V N 1.434 121.409 119.914 0.102 0.000 2.453 111 V HA -0.025 4.095 4.120 0.000 0.000 0.247 111 V C 3.235 179.420 176.094 0.150 0.000 1.048 111 V CA 1.628 63.957 62.300 0.049 0.000 1.049 111 V CB -0.660 31.076 31.823 -0.146 0.000 0.672 111 V HN 0.447 nan 8.190 nan 0.000 0.457 112 A N 0.698 123.572 122.820 0.090 0.000 2.125 112 A HA -0.039 4.281 4.320 0.000 0.000 0.219 112 A C 2.225 179.873 177.584 0.108 0.000 1.156 112 A CA 1.536 53.618 52.037 0.076 0.000 0.671 112 A CB -0.789 18.233 19.000 0.037 0.000 0.794 112 A HN 0.551 nan 8.150 nan 0.000 0.459 113 G N -1.924 106.965 108.800 0.148 0.000 2.813 113 G HA2 0.123 4.083 3.960 0.000 0.000 0.209 113 G HA3 0.123 4.083 3.960 0.000 0.000 0.209 113 G C 0.450 175.390 174.900 0.066 0.000 1.150 113 G CA -0.158 44.987 45.100 0.075 0.000 0.785 113 G HN 0.444 nan 8.290 nan 0.000 0.535 114 F N 2.243 122.174 119.950 -0.031 0.000 2.705 114 F HA 0.157 4.684 4.527 0.000 0.000 0.355 114 F C 2.019 177.800 175.800 -0.031 0.000 1.172 114 F CA -0.360 57.622 58.000 -0.030 0.000 1.332 114 F CB -0.139 38.830 39.000 -0.053 0.000 1.621 114 F HN -0.050 nan 8.300 nan 0.000 0.605 115 T N -0.383 114.226 114.554 0.090 0.000 2.624 115 T HA -0.269 4.081 4.350 0.000 0.000 0.268 115 T C 1.982 176.706 174.700 0.039 0.000 1.041 115 T CA 1.790 63.920 62.100 0.049 0.000 1.159 115 T CB -0.105 68.772 68.868 0.015 0.000 0.863 115 T HN 0.387 nan 8.240 nan 0.000 0.434 116 N N 0.743 119.462 118.700 0.032 0.000 2.142 116 N HA 0.006 4.747 4.740 0.000 0.000 0.186 116 N C 2.258 177.782 175.510 0.025 0.000 1.023 116 N CA 0.950 54.011 53.050 0.018 0.000 0.852 116 N CB -0.571 37.921 38.487 0.008 0.000 0.998 116 N HN 0.268 nan 8.380 nan 0.000 0.424 117 S N 1.383 117.122 115.700 0.065 0.000 2.359 117 S HA -0.001 4.470 4.470 0.000 0.000 0.224 117 S C 2.140 176.728 174.600 -0.019 0.000 1.035 117 S CA 0.706 58.930 58.200 0.040 0.000 1.018 117 S CB -0.304 62.969 63.200 0.122 0.000 0.876 117 S HN 0.241 nan 8.310 nan 0.000 0.448 118 L N 0.905 122.133 121.223 0.009 0.000 2.083 118 L HA -0.119 4.222 4.340 0.000 0.000 0.209 118 L C 2.719 179.583 176.870 -0.010 0.000 1.083 118 L CA 1.299 56.133 54.840 -0.008 0.000 0.752 118 L CB -0.440 41.634 42.059 0.024 0.000 0.899 118 L HN 0.256 nan 8.230 nan 0.000 0.433 119 R N -0.126 120.369 120.500 -0.008 0.000 2.073 119 R HA -0.177 4.163 4.340 0.000 0.000 0.234 119 R C 2.427 178.696 176.300 -0.050 0.000 1.134 119 R CA 1.476 57.562 56.100 -0.023 0.000 0.952 119 R CB -0.047 30.242 30.300 -0.019 0.000 0.850 119 R HN 0.180 nan 8.270 nan 0.000 0.433 120 M N 0.605 120.173 119.600 -0.054 0.000 2.108 120 M HA -0.173 4.308 4.480 0.000 0.000 0.261 120 M C 2.318 178.541 176.300 -0.128 0.000 1.066 120 M CA 1.488 56.735 55.300 -0.088 0.000 1.107 120 M CB -0.874 31.692 32.600 -0.057 0.000 1.356 120 M HN 0.256 nan 8.290 nan 0.000 0.406 121 L N -0.590 120.596 121.223 -0.062 0.000 2.046 121 L HA -0.221 4.119 4.340 0.000 0.000 0.208 121 L C 2.610 179.467 176.870 -0.023 0.000 1.077 121 L CA 1.246 56.100 54.840 0.025 0.000 0.747 121 L CB -0.640 41.445 42.059 0.043 0.000 0.896 121 L HN 0.407 nan 8.230 nan 0.000 0.432 122 Q N -0.226 119.555 119.800 -0.032 0.000 2.291 122 Q HA -0.195 4.146 4.340 0.000 0.000 0.205 122 Q C 1.691 177.629 176.000 -0.104 0.000 0.970 122 Q CA 1.083 56.869 55.803 -0.028 0.000 0.876 122 Q CB 0.229 28.962 28.738 -0.009 0.000 0.935 122 Q HN 0.562 nan 8.270 nan 0.000 0.455 123 Q N -0.503 119.191 119.800 -0.178 0.000 2.280 123 Q HA 0.073 4.414 4.340 0.000 0.000 0.201 123 Q C -0.466 175.284 176.000 -0.416 0.000 0.890 123 Q CA -0.033 55.636 55.803 -0.224 0.000 0.947 123 Q CB 0.647 29.283 28.738 -0.170 0.000 1.081 123 Q HN 0.168 nan 8.270 nan 0.000 0.502 124 K N 0.642 120.616 120.400 -0.710 0.000 3.088 124 K HA -0.202 4.119 4.320 0.000 0.000 0.273 124 K C -0.540 175.200 176.600 -1.432 0.000 1.111 124 K CA 0.582 55.904 56.287 -1.608 0.000 0.803 124 K CB -1.073 30.826 32.500 -1.001 0.000 1.226 124 K HN 0.261 nan 8.250 nan 0.000 0.485 125 R N 0.383 120.423 120.500 -0.766 0.000 3.657 125 R HA 0.053 4.393 4.340 0.000 0.000 0.220 125 R C 0.679 176.842 176.300 -0.228 0.000 1.548 125 R CA -0.180 55.673 56.100 -0.411 0.000 1.465 125 R CB -0.246 29.922 30.300 -0.221 0.000 1.330 125 R HN 0.309 nan 8.270 nan 0.000 0.707 126 W N 0.604 121.905 121.300 0.001 0.000 2.335 126 W HA -0.204 4.456 4.660 -0.000 0.000 0.311 126 W C 1.380 177.904 176.519 0.009 0.000 1.213 126 W CA 0.268 57.620 57.345 0.011 0.000 1.274 126 W CB -0.092 29.385 29.460 0.027 0.000 1.148 126 W HN 0.328 nan 8.180 nan 0.000 0.498 127 D N 0.344 120.873 120.400 0.215 0.000 2.117 127 D HA -0.165 4.475 4.640 0.000 0.000 0.197 127 D C 1.831 178.175 176.300 0.073 0.000 0.987 127 D CA 1.547 55.621 54.000 0.123 0.000 0.829 127 D CB -0.509 40.340 40.800 0.081 0.000 0.961 127 D HN 0.304 nan 8.370 nan 0.000 0.460 128 E N 0.290 120.514 120.200 0.039 0.000 2.106 128 E HA -0.083 4.267 4.350 0.000 0.000 0.192 128 E C 2.087 178.699 176.600 0.021 0.000 0.984 128 E CA 0.823 57.230 56.400 0.012 0.000 0.806 128 E CB -0.024 29.665 29.700 -0.019 0.000 0.750 128 E HN 0.190 nan 8.360 nan 0.000 0.458 129 A N 1.694 124.539 122.820 0.040 0.000 1.883 129 A HA -0.178 4.142 4.320 0.000 0.000 0.217 129 A C 2.437 180.048 177.584 0.045 0.000 1.186 129 A CA 1.830 53.887 52.037 0.033 0.000 0.624 129 A CB -0.791 18.250 19.000 0.070 0.000 0.822 129 A HN 0.302 nan 8.150 nan 0.000 0.444 130 A N -0.631 122.241 122.820 0.086 0.000 1.908 130 A HA -0.059 4.262 4.320 0.000 0.000 0.218 130 A C 2.255 179.853 177.584 0.023 0.000 1.181 130 A CA 2.033 54.120 52.037 0.083 0.000 0.627 130 A CB -0.990 18.070 19.000 0.099 0.000 0.818 130 A HN 0.441 nan 8.150 nan 0.000 0.445 131 V N 0.833 120.750 119.914 0.006 0.000 2.307 131 V HA -0.239 3.881 4.120 0.000 0.000 0.245 131 V C 2.283 178.358 176.094 -0.031 0.000 1.045 131 V CA 2.042 64.320 62.300 -0.036 0.000 1.024 131 V CB -0.975 30.835 31.823 -0.022 0.000 0.651 131 V HN 0.551 nan 8.190 nan 0.000 0.449 132 N N 0.358 119.064 118.700 0.009 0.000 2.120 132 N HA -0.116 4.624 4.740 0.000 0.000 0.188 132 N C 1.793 177.367 175.510 0.107 0.000 1.024 132 N CA 1.307 54.379 53.050 0.036 0.000 0.852 132 N CB -0.468 38.044 38.487 0.041 0.000 1.003 132 N HN 0.388 nan 8.380 nan 0.000 0.424 133 L N 0.619 121.933 121.223 0.151 0.000 2.191 133 L HA -0.102 4.238 4.340 0.000 0.000 0.212 133 L C 2.116 179.193 176.870 0.346 0.000 1.103 133 L CA 0.930 55.978 54.840 0.346 0.000 0.769 133 L CB -0.322 41.929 42.059 0.321 0.000 0.908 133 L HN 0.126 nan 8.230 nan 0.000 0.438 134 A N -0.618 122.202 122.820 -0.000 0.000 2.167 134 A HA -0.057 4.263 4.320 0.000 0.000 0.214 134 A C 1.168 178.681 177.584 -0.118 0.000 1.151 134 A CA 0.416 52.239 52.037 -0.358 0.000 0.735 134 A CB -0.214 18.180 19.000 -1.011 0.000 0.802 134 A HN 0.247 nan 8.150 nan 0.000 0.467 135 K N 1.960 122.360 120.400 0.000 0.000 2.278 135 K HA 0.258 4.578 4.320 0.000 0.000 0.237 135 K C -0.610 176.018 176.600 0.047 0.000 1.229 135 K CA 0.298 56.593 56.287 0.012 0.000 1.155 135 K CB -0.267 32.227 32.500 -0.011 0.000 1.590 135 K HN 0.490 nan 8.250 nan 0.000 0.290 136 S N -1.061 114.722 115.700 0.138 0.000 2.565 136 S HA 0.225 4.695 4.470 0.000 0.000 0.274 136 S C 0.425 175.169 174.600 0.240 0.000 1.144 136 S CA -1.186 57.102 58.200 0.147 0.000 0.849 136 S CB 1.708 65.069 63.200 0.269 0.000 1.103 136 S HN 0.514 nan 8.310 nan 0.000 0.455 137 R N -0.081 120.530 120.500 0.184 0.000 2.127 137 R HA -0.120 4.221 4.340 0.000 0.000 0.238 137 R C 1.807 178.282 176.300 0.291 0.000 1.134 137 R CA 2.141 58.353 56.100 0.187 0.000 0.975 137 R CB -0.442 29.939 30.300 0.135 0.000 0.865 137 R HN 0.781 nan 8.270 nan 0.000 0.447 138 W N 0.576 121.989 121.300 0.188 0.000 2.317 138 W HA -0.303 4.358 4.660 0.001 0.000 0.318 138 W C 1.790 178.435 176.519 0.210 0.000 1.227 138 W CA 1.796 59.275 57.345 0.224 0.000 1.269 138 W CB -1.048 28.624 29.460 0.353 0.000 1.155 138 W HN 0.184 nan 8.180 nan 0.000 0.484 139 Y N 1.759 122.106 120.300 0.078 0.000 2.241 139 Y HA -0.302 4.248 4.550 0.000 0.000 0.286 139 Y C 1.875 177.697 175.900 -0.131 0.000 1.166 139 Y CA 2.718 60.693 58.100 -0.208 0.000 1.203 139 Y CB -0.831 37.597 38.460 -0.052 0.000 0.977 139 Y HN 0.124 nan 8.280 nan 0.000 0.529 140 N N -1.395 117.295 118.700 -0.016 0.000 2.402 140 N HA -0.091 4.650 4.740 0.000 0.000 0.174 140 N C 1.669 177.134 175.510 -0.074 0.000 1.027 140 N CA 0.599 53.600 53.050 -0.081 0.000 0.891 140 N CB -0.066 38.438 38.487 0.029 0.000 1.016 140 N HN 0.239 nan 8.380 nan 0.000 0.439 141 Q N 0.098 119.898 119.800 -0.000 0.000 2.083 141 Q HA 0.002 4.342 4.340 0.000 0.000 0.198 141 Q C 0.434 176.424 176.000 -0.017 0.000 0.969 141 Q CA 1.265 57.078 55.803 0.018 0.000 0.838 141 Q CB -0.053 28.743 28.738 0.097 0.000 0.900 141 Q HN 0.443 nan 8.270 nan 0.000 0.436 142 T N -2.251 112.267 114.554 -0.060 0.000 3.504 142 T HA 0.260 4.611 4.350 0.000 0.000 0.286 142 T C -2.186 172.358 174.700 -0.260 0.000 1.530 142 T CA -1.518 60.530 62.100 -0.087 0.000 1.652 142 T CB 1.353 70.249 68.868 0.046 0.000 0.895 142 T HN -0.094 nan 8.240 nan 0.000 0.674 143 P HA -0.206 nan 4.420 nan 0.000 0.214 143 P C 1.140 178.220 177.300 -0.366 0.000 1.169 143 P CA 1.480 64.293 63.100 -0.478 0.000 0.908 143 P CB 0.082 31.525 31.700 -0.428 0.000 0.791 144 N N -1.103 117.462 118.700 -0.225 0.000 2.244 144 N HA -0.120 4.621 4.740 0.000 0.000 0.183 144 N C 2.228 177.655 175.510 -0.138 0.000 1.016 144 N CA 0.299 53.251 53.050 -0.163 0.000 0.866 144 N CB -0.207 38.212 38.487 -0.113 0.000 0.980 144 N HN 0.034 nan 8.380 nan 0.000 0.430 145 R N 1.268 121.700 120.500 -0.115 0.000 2.062 145 R HA 0.060 4.401 4.340 0.000 0.000 0.229 145 R C 1.985 178.249 176.300 -0.058 0.000 1.128 145 R CA 1.163 57.250 56.100 -0.021 0.000 0.960 145 R CB -0.380 29.965 30.300 0.074 0.000 0.855 145 R HN 0.174 nan 8.270 nan 0.000 0.432 146 A N 1.282 123.902 122.820 -0.332 0.000 1.972 146 A HA -0.157 4.163 4.320 0.000 0.000 0.219 146 A C 2.103 179.511 177.584 -0.293 0.000 1.169 146 A CA 1.466 53.057 52.037 -0.743 0.000 0.635 146 A CB -0.254 17.833 19.000 -1.522 0.000 0.810 146 A HN 0.314 nan 8.150 nan 0.000 0.446 147 K N -0.680 119.612 120.400 -0.179 0.000 2.057 147 K HA -0.072 4.248 4.320 0.000 0.000 0.206 147 K C 2.331 178.912 176.600 -0.031 0.000 1.050 147 K CA 1.297 57.560 56.287 -0.040 0.000 0.935 147 K CB -0.166 32.300 32.500 -0.055 0.000 0.715 147 K HN 0.375 nan 8.250 nan 0.000 0.439 148 R N 0.395 120.843 120.500 -0.087 0.000 2.081 148 R HA -0.106 4.234 4.340 0.000 0.000 0.235 148 R C 2.266 178.576 176.300 0.016 0.000 1.131 148 R CA 1.288 57.288 56.100 -0.166 0.000 0.960 148 R CB -0.368 29.678 30.300 -0.423 0.000 0.856 148 R HN 0.025 nan 8.270 nan 0.000 0.436 149 V N 1.268 121.279 119.914 0.161 0.000 2.358 149 V HA -0.216 3.904 4.120 0.000 0.000 0.246 149 V C 2.253 178.524 176.094 0.296 0.000 1.047 149 V CA 1.605 64.065 62.300 0.267 0.000 1.035 149 V CB -0.347 31.768 31.823 0.486 0.000 0.658 149 V HN 0.275 nan 8.190 nan 0.000 0.452 150 I N 0.090 120.861 120.570 0.334 0.000 2.179 150 I HA -0.235 3.935 4.170 0.000 0.000 0.242 150 I C 2.536 178.796 176.117 0.238 0.000 1.088 150 I CA 1.876 63.399 61.300 0.372 0.000 1.357 150 I CB -0.748 37.393 38.000 0.234 0.000 1.051 150 I HN 0.301 nan 8.210 nan 0.000 0.409 151 T N 0.050 114.675 114.554 0.119 0.000 2.803 151 T HA -0.158 4.193 4.350 0.000 0.000 0.269 151 T C 1.865 176.573 174.700 0.014 0.000 1.052 151 T CA 1.894 64.026 62.100 0.053 0.000 1.136 151 T CB -0.317 68.554 68.868 0.005 0.000 0.864 151 T HN 0.384 nan 8.240 nan 0.000 0.467 152 T N 1.274 115.830 114.554 0.003 0.000 2.777 152 T HA 0.047 4.397 4.350 0.000 0.000 0.266 152 T C 1.563 176.149 174.700 -0.190 0.000 1.040 152 T CA 0.861 62.885 62.100 -0.127 0.000 1.141 152 T CB -0.469 68.313 68.868 -0.143 0.000 0.868 152 T HN 0.386 nan 8.240 nan 0.000 0.444 153 F N 1.062 120.955 119.950 -0.096 0.000 2.234 153 F HA 0.000 4.527 4.527 0.000 0.000 0.299 153 F C 2.707 178.373 175.800 -0.223 0.000 1.087 153 F CA 0.794 58.712 58.000 -0.137 0.000 1.340 153 F CB -0.026 38.990 39.000 0.028 0.000 1.031 153 F HN -0.024 nan 8.300 nan 0.000 0.500 154 R N 0.276 120.820 120.500 0.075 0.000 2.062 154 R HA -0.126 4.215 4.340 0.000 0.000 0.226 154 R C 2.285 178.481 176.300 -0.174 0.000 1.125 154 R CA 1.952 58.063 56.100 0.019 0.000 0.966 154 R CB -0.534 29.819 30.300 0.088 0.000 0.861 154 R HN 0.307 nan 8.270 nan 0.000 0.433 155 T N -3.353 111.103 114.554 -0.164 0.000 3.014 155 T HA 0.126 4.477 4.350 0.000 0.000 0.263 155 T C 1.408 175.925 174.700 -0.306 0.000 1.078 155 T CA 0.758 62.745 62.100 -0.188 0.000 1.135 155 T CB 0.073 68.872 68.868 -0.116 0.000 0.895 155 T HN 0.467 nan 8.240 nan 0.000 0.480 156 G N 1.647 110.206 108.800 -0.401 0.000 2.153 156 G HA2 -0.215 3.745 3.960 0.000 0.000 0.252 156 G HA3 -0.215 3.745 3.960 0.000 0.000 0.252 156 G C 0.239 174.890 174.900 -0.415 0.000 0.994 156 G CA 0.796 45.615 45.100 -0.469 0.000 0.698 156 G HN 1.263 nan 8.290 nan 0.000 0.521 157 T N -4.541 109.798 114.554 -0.359 0.000 2.907 157 T HA 0.583 4.933 4.350 0.000 0.000 0.290 157 T C 0.413 174.928 174.700 -0.307 0.000 1.066 157 T CA -0.512 61.406 62.100 -0.304 0.000 1.012 157 T CB 1.377 70.177 68.868 -0.113 0.000 1.184 157 T HN 0.296 nan 8.240 nan 0.000 0.522 158 W N 0.246 121.553 121.300 0.012 0.000 3.400 158 W HA 0.247 4.907 4.660 0.001 0.000 0.347 158 W C 0.872 177.453 176.519 0.105 0.000 1.218 158 W CA -0.553 56.840 57.345 0.079 0.000 1.837 158 W CB 0.020 29.506 29.460 0.043 0.000 1.067 158 W HN 0.731 nan 8.180 nan 0.000 0.701 159 D N 0.819 121.336 120.400 0.195 0.000 2.182 159 D HA -0.200 4.441 4.640 0.000 0.000 0.201 159 D C 2.233 178.583 176.300 0.083 0.000 0.986 159 D CA 1.619 55.692 54.000 0.122 0.000 0.847 159 D CB -0.498 40.331 40.800 0.049 0.000 0.942 159 D HN 0.169 nan 8.370 nan 0.000 0.467 160 A N -0.903 121.943 122.820 0.043 0.000 2.172 160 A HA -0.127 4.194 4.320 0.000 0.000 0.216 160 A C 1.361 178.769 177.584 -0.294 0.000 1.154 160 A CA 0.914 52.864 52.037 -0.145 0.000 0.701 160 A CB -0.415 18.436 19.000 -0.248 0.000 0.789 160 A HN 0.278 nan 8.150 nan 0.000 0.465 161 Y N -1.155 119.210 120.300 0.110 0.000 2.609 161 Y HA 0.154 4.704 4.550 0.001 0.000 0.281 161 Y C 2.127 178.058 175.900 0.053 0.000 1.132 161 Y CA 0.688 58.842 58.100 0.090 0.000 1.264 161 Y CB 0.081 38.625 38.460 0.139 0.000 1.325 161 Y HN 0.082 nan 8.280 nan 0.000 0.514 162 K N 0.586 121.118 120.400 0.221 0.000 2.209 162 K HA -0.146 4.175 4.320 0.000 0.000 0.204 162 K C 1.348 177.989 176.600 0.068 0.000 1.048 162 K CA 1.246 57.605 56.287 0.120 0.000 0.940 162 K CB -0.134 32.439 32.500 0.121 0.000 0.729 162 K HN 0.328 nan 8.250 nan 0.000 0.451 163 N N 0.825 119.557 118.700 0.052 0.000 2.120 163 N HA -0.114 4.626 4.740 0.000 0.000 0.188 163 N C 0.771 176.289 175.510 0.014 0.000 1.024 163 N CA 0.912 53.974 53.050 0.021 0.000 0.852 163 N CB -0.351 38.135 38.487 -0.001 0.000 1.003 163 N HN -0.008 nan 8.380 nan 0.000 0.424 164 L N 0.000 121.233 121.223 0.017 0.000 2.949 164 L HA 0.000 4.340 4.340 0.000 0.000 0.249 164 L CA 0.000 54.849 54.840 0.015 0.000 0.813 164 L CB 0.000 42.072 42.059 0.023 0.000 0.961 164 L HN 0.000 nan 8.230 nan 0.000 0.502