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 255l_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKN TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK 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 0.000 175.759 176.300 -0.901 0.000 1.140 1 M CA 0.000 54.751 55.300 -0.915 0.000 0.988 1 M CB 0.000 31.701 32.600 -1.498 0.000 1.302 2 N N 1.980 120.223 118.700 -0.761 0.000 2.934 2 N HA 0.470 5.209 4.740 -0.001 0.000 0.253 2 N C -0.140 175.195 175.510 -0.292 0.000 1.466 2 N CA -0.693 52.138 53.050 -0.365 0.000 0.858 2 N CB 0.306 38.748 38.487 -0.076 0.000 1.459 2 N HN 0.610 nan 8.380 nan 0.000 0.532 3 I N -0.217 120.288 120.570 -0.107 0.000 2.248 3 I HA -0.046 4.124 4.170 -0.001 0.000 0.248 3 I C 1.097 177.046 176.117 -0.280 0.000 1.107 3 I CA 1.439 62.619 61.300 -0.200 0.000 1.373 3 I CB -0.588 37.251 38.000 -0.269 0.000 1.055 3 I HN 0.610 nan 8.210 nan 0.000 0.418 4 F N 0.890 120.770 119.950 -0.117 0.000 2.113 4 F HA -0.152 4.374 4.527 -0.001 0.000 0.297 4 F C 2.535 178.375 175.800 0.067 0.000 1.103 4 F CA 1.843 59.824 58.000 -0.032 0.000 1.248 4 F CB -0.776 38.177 39.000 -0.079 0.000 0.999 4 F HN 0.094 nan 8.300 nan 0.000 0.475 5 E N -0.179 120.077 120.200 0.094 0.000 2.106 5 E HA -0.237 4.112 4.350 -0.001 0.000 0.192 5 E C 2.204 178.741 176.600 -0.105 0.000 0.984 5 E CA 1.116 57.505 56.400 -0.019 0.000 0.806 5 E CB -0.247 29.363 29.700 -0.149 0.000 0.750 5 E HN 0.416 nan 8.360 nan 0.000 0.458 6 M N 0.620 120.075 119.600 -0.241 0.000 2.067 6 M HA -0.183 4.296 4.480 -0.001 0.000 0.260 6 M C 2.091 178.294 176.300 -0.162 0.000 1.069 6 M CA 1.545 56.622 55.300 -0.372 0.000 1.117 6 M CB 0.003 32.344 32.600 -0.432 0.000 1.334 6 M HN 0.126 nan 8.290 nan 0.000 0.407 7 L N -0.313 120.841 121.223 -0.116 0.000 2.275 7 L HA -0.165 4.175 4.340 -0.001 0.000 0.215 7 L C 2.526 179.331 176.870 -0.108 0.000 1.119 7 L CA 0.705 55.471 54.840 -0.122 0.000 0.790 7 L CB -0.510 41.398 42.059 -0.252 0.000 0.919 7 L HN 0.321 nan 8.230 nan 0.000 0.443 8 R N 0.804 121.275 120.500 -0.048 0.000 2.115 8 R HA -0.106 4.233 4.340 -0.001 0.000 0.230 8 R C 1.958 178.224 176.300 -0.057 0.000 1.111 8 R CA 1.519 57.542 56.100 -0.128 0.000 0.976 8 R CB -0.437 29.844 30.300 -0.032 0.000 0.870 8 R HN 0.268 nan 8.270 nan 0.000 0.445 9 I N 0.377 120.953 120.570 0.009 0.000 2.286 9 I HA -0.213 3.957 4.170 -0.001 0.000 0.245 9 I C 1.335 177.497 176.117 0.075 0.000 1.104 9 I CA 1.431 62.769 61.300 0.063 0.000 1.397 9 I CB -0.218 37.882 38.000 0.166 0.000 1.072 9 I HN 0.172 nan 8.210 nan 0.000 0.417 10 D N 0.393 120.856 120.400 0.104 0.000 2.183 10 D HA -0.124 4.516 4.640 -0.001 0.000 0.203 10 D C 1.989 178.330 176.300 0.069 0.000 0.969 10 D CA 1.070 55.136 54.000 0.110 0.000 0.842 10 D CB -0.002 40.891 40.800 0.156 0.000 0.957 10 D HN 0.353 nan 8.370 nan 0.000 0.484 11 E N -0.083 120.133 120.200 0.026 0.000 2.389 11 E HA 0.231 4.580 4.350 -0.001 0.000 0.199 11 E C 1.351 177.957 176.600 0.009 0.000 0.978 11 E CA 0.399 56.831 56.400 0.054 0.000 0.912 11 E CB 0.970 30.709 29.700 0.065 0.000 0.907 11 E HN 0.171 nan 8.360 nan 0.000 0.494 12 G N 1.799 110.572 108.800 -0.045 0.000 2.750 12 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.228 12 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.228 12 G C -0.834 174.010 174.900 -0.095 0.000 1.367 12 G CA -0.070 44.986 45.100 -0.073 0.000 0.871 12 G HN 0.201 nan 8.290 nan 0.000 0.560 13 L N -0.317 120.849 121.223 -0.096 0.000 2.439 13 L HA 0.875 5.214 4.340 -0.001 0.000 0.270 13 L C -0.191 176.633 176.870 -0.078 0.000 0.972 13 L CA -0.596 54.200 54.840 -0.072 0.000 0.836 13 L CB 1.759 43.780 42.059 -0.064 0.000 1.255 13 L HN 0.807 nan 8.230 nan 0.000 0.404 14 R N 5.229 125.705 120.500 -0.040 0.000 2.532 14 R HA 0.492 4.832 4.340 -0.001 0.000 0.297 14 R C -0.015 176.335 176.300 0.084 0.000 0.984 14 R CA -0.682 55.393 56.100 -0.042 0.000 0.884 14 R CB 1.898 32.050 30.300 -0.247 0.000 1.182 14 R HN 0.724 nan 8.270 nan 0.000 0.442 15 L N 1.539 122.798 121.223 0.059 0.000 2.592 15 L HA 0.181 4.520 4.340 -0.001 0.000 0.227 15 L C 0.056 176.981 176.870 0.091 0.000 1.127 15 L CA 0.492 55.375 54.840 0.072 0.000 0.884 15 L CB -0.151 41.932 42.059 0.040 0.000 1.065 15 L HN 0.248 nan 8.230 nan 0.000 0.457 16 K N 0.566 121.039 120.400 0.122 0.000 2.267 16 K HA 0.479 4.798 4.320 -0.001 0.000 0.246 16 K C -0.240 176.490 176.600 0.218 0.000 0.954 16 K CA -0.971 55.394 56.287 0.130 0.000 0.824 16 K CB 2.028 34.594 32.500 0.110 0.000 1.167 16 K HN -0.129 nan 8.250 nan 0.000 0.431 17 I N 3.124 123.791 120.570 0.162 0.000 2.845 17 I HA -0.115 4.054 4.170 -0.001 0.000 0.296 17 I C 0.058 176.349 176.117 0.289 0.000 1.216 17 I CA 0.490 61.894 61.300 0.173 0.000 1.438 17 I CB -0.235 37.807 38.000 0.070 0.000 1.342 17 I HN 0.552 nan 8.210 nan 0.000 0.577 18 Y N 4.089 124.499 120.300 0.183 0.000 2.677 18 Y HA 0.610 5.159 4.550 -0.001 0.000 0.334 18 Y C -1.184 174.807 175.900 0.151 0.000 1.154 18 Y CA -1.637 56.554 58.100 0.151 0.000 1.070 18 Y CB 0.883 39.395 38.460 0.085 0.000 1.294 18 Y HN 0.254 nan 8.280 nan 0.000 0.475 19 K N 2.499 122.992 120.400 0.154 0.000 2.185 19 K HA 0.246 4.565 4.320 -0.001 0.000 0.269 19 K C -0.392 176.248 176.600 0.067 0.000 0.987 19 K CA -0.887 55.364 56.287 -0.061 0.000 0.865 19 K CB 1.079 33.502 32.500 -0.128 0.000 1.090 19 K HN 0.868 nan 8.250 nan 0.000 0.450 20 N N 0.698 119.354 118.700 -0.073 0.000 2.328 20 N HA -0.047 4.693 4.740 -0.001 0.000 0.277 20 N C 0.988 176.503 175.510 0.008 0.000 1.286 20 N CA 0.246 53.332 53.050 0.061 0.000 0.949 20 N CB -0.247 38.253 38.487 0.022 0.000 1.136 20 N HN 0.553 nan 8.380 nan 0.000 0.550 21 T N -3.421 111.148 114.554 0.025 0.000 2.929 21 T HA -0.043 4.306 4.350 -0.001 0.000 0.271 21 T C 0.786 175.424 174.700 -0.105 0.000 1.085 21 T CA 0.990 63.079 62.100 -0.018 0.000 1.125 21 T CB -0.243 68.636 68.868 0.018 0.000 0.874 21 T HN 0.511 nan 8.240 nan 0.000 0.494 22 E N 0.893 120.969 120.200 -0.206 0.000 2.479 22 E HA 0.254 4.604 4.350 -0.001 0.000 0.193 22 E C 1.517 177.698 176.600 -0.699 0.000 1.049 22 E CA 0.493 56.633 56.400 -0.432 0.000 0.870 22 E CB 0.127 29.473 29.700 -0.590 0.000 0.944 22 E HN 0.741 nan 8.360 nan 0.000 0.492 23 G N 1.324 109.838 108.800 -0.476 0.000 2.136 23 G HA2 -0.266 3.694 3.960 -0.001 0.000 0.242 23 G HA3 -0.266 3.694 3.960 -0.001 0.000 0.242 23 G C -0.347 174.293 174.900 -0.434 0.000 0.989 23 G CA -0.020 44.846 45.100 -0.391 0.000 0.682 23 G HN 0.131 nan 8.290 nan 0.000 0.522 24 Y N -0.568 119.614 120.300 -0.198 0.000 2.387 24 Y HA 0.640 5.189 4.550 -0.001 0.000 0.330 24 Y C 0.715 176.445 175.900 -0.283 0.000 1.133 24 Y CA -2.240 55.714 58.100 -0.242 0.000 1.152 24 Y CB 0.522 38.908 38.460 -0.124 0.000 1.215 24 Y HN 0.158 nan 8.280 nan 0.000 0.466 25 Y N 1.415 121.765 120.300 0.082 0.000 2.632 25 Y HA 0.249 4.798 4.550 -0.001 0.000 0.329 25 Y C 0.680 176.495 175.900 -0.141 0.000 1.174 25 Y CA 0.325 58.392 58.100 -0.055 0.000 1.469 25 Y CB 0.102 38.550 38.460 -0.019 0.000 1.242 25 Y HN 0.524 nan 8.280 nan 0.000 0.540 26 T N 4.418 118.877 114.554 -0.158 0.000 2.841 26 T HA 0.709 5.058 4.350 -0.001 0.000 0.296 26 T C -1.247 173.256 174.700 -0.327 0.000 1.166 26 T CA -0.711 61.199 62.100 -0.317 0.000 1.007 26 T CB 2.059 70.517 68.868 -0.683 0.000 1.253 26 T HN 0.505 nan 8.240 nan 0.000 0.511 27 I N -0.523 120.029 120.570 -0.029 0.000 3.093 27 I HA 0.584 4.753 4.170 -0.001 0.000 0.308 27 I C 0.558 176.860 176.117 0.307 0.000 1.303 27 I CA 0.334 61.754 61.300 0.199 0.000 0.975 27 I CB 1.687 39.783 38.000 0.158 0.000 1.286 27 I HN 0.920 nan 8.210 nan 0.000 0.459 28 G N 4.181 113.156 108.800 0.292 0.000 2.531 28 G HA2 -0.273 3.687 3.960 -0.001 0.000 0.274 28 G HA3 -0.273 3.687 3.960 -0.001 0.000 0.274 28 G C -0.077 174.929 174.900 0.176 0.000 1.159 28 G CA 0.275 45.492 45.100 0.194 0.000 0.969 28 G HN 0.725 nan 8.290 nan 0.000 0.554 29 I N 2.784 123.418 120.570 0.106 0.000 2.373 29 I HA 0.454 4.624 4.170 -0.001 0.000 0.287 29 I C 1.485 177.724 176.117 0.204 0.000 1.124 29 I CA 0.731 62.004 61.300 -0.044 0.000 1.273 29 I CB -0.018 37.611 38.000 -0.618 0.000 1.578 29 I HN 1.780 nan 8.210 nan 0.000 0.572 30 G N 2.534 111.519 108.800 0.308 0.000 2.198 30 G HA2 -0.347 3.612 3.960 -0.001 0.000 0.260 30 G HA3 -0.347 3.612 3.960 -0.001 0.000 0.260 30 G C 0.180 175.221 174.900 0.235 0.000 1.025 30 G CA 0.078 45.389 45.100 0.351 0.000 0.769 30 G HN 0.745 nan 8.290 nan 0.000 0.507 31 H N -0.313 118.844 119.070 0.145 0.000 3.004 31 H HA 0.524 5.079 4.556 -0.001 0.000 0.267 31 H C 0.724 176.050 175.328 -0.002 0.000 1.165 31 H CA -0.704 55.377 56.048 0.055 0.000 1.450 31 H CB 0.345 30.162 29.762 0.092 0.000 1.488 31 H HN 0.421 nan 8.280 nan 0.000 0.478 32 L N 5.352 126.314 121.223 -0.435 0.000 2.453 32 L HA 0.077 4.416 4.340 -0.001 0.000 0.272 32 L C -0.146 176.550 176.870 -0.290 0.000 1.182 32 L CA 0.392 55.068 54.840 -0.274 0.000 0.858 32 L CB 0.400 42.332 42.059 -0.211 0.000 1.120 32 L HN 0.849 nan 8.230 nan 0.000 0.474 33 L N 2.873 124.045 121.223 -0.084 0.000 2.189 33 L HA 0.276 4.615 4.340 -0.001 0.000 0.199 33 L C 0.810 177.665 176.870 -0.025 0.000 1.074 33 L CA 0.757 55.596 54.840 -0.002 0.000 0.783 33 L CB -0.047 42.053 42.059 0.069 0.000 0.955 33 L HN 0.811 nan 8.230 nan 0.000 0.460 34 T N -1.940 112.606 114.554 -0.014 0.000 2.827 34 T HA 0.210 4.559 4.350 -0.001 0.000 0.328 34 T C -0.563 174.070 174.700 -0.112 0.000 1.598 34 T CA -0.623 61.447 62.100 -0.050 0.000 1.043 34 T CB 1.575 70.454 68.868 0.019 0.000 1.447 34 T HN -0.036 nan 8.240 nan 0.000 0.491 35 K N 0.996 121.237 120.400 -0.265 0.000 2.404 35 K HA 0.254 4.574 4.320 -0.001 0.000 0.194 35 K C 0.821 177.338 176.600 -0.139 0.000 1.023 35 K CA -0.049 55.921 56.287 -0.529 0.000 1.094 35 K CB 0.417 32.489 32.500 -0.713 0.000 0.841 35 K HN 0.437 nan 8.250 nan 0.000 0.523 36 S N 1.463 117.154 115.700 -0.015 0.000 2.564 36 S HA 0.120 4.589 4.470 -0.001 0.000 0.278 36 S C -1.855 172.852 174.600 0.179 0.000 1.333 36 S CA -1.416 56.824 58.200 0.067 0.000 1.048 36 S CB 0.699 63.933 63.200 0.056 0.000 0.900 36 S HN -0.075 nan 8.310 nan 0.000 0.505 37 P HA 0.080 nan 4.420 nan 0.000 0.237 37 P C -0.026 177.443 177.300 0.282 0.000 1.178 37 P CA 0.348 63.556 63.100 0.180 0.000 0.766 37 P CB 0.056 31.820 31.700 0.106 0.000 0.876 38 S N -0.010 115.826 115.700 0.227 0.000 2.457 38 S HA 0.234 4.704 4.470 -0.001 0.000 0.289 38 S C 0.932 175.533 174.600 0.002 0.000 1.163 38 S CA -0.708 57.573 58.200 0.135 0.000 1.078 38 S CB 0.273 63.502 63.200 0.050 0.000 0.987 38 S HN -0.133 nan 8.310 nan 0.000 0.482 39 L N 5.943 127.091 121.223 -0.125 0.000 2.201 39 L HA 0.044 4.384 4.340 -0.001 0.000 0.212 39 L C 1.839 178.535 176.870 -0.289 0.000 1.105 39 L CA 1.739 56.295 54.840 -0.473 0.000 0.775 39 L CB -0.575 41.315 42.059 -0.283 0.000 0.913 39 L HN 0.658 nan 8.230 nan 0.000 0.440 40 N N 0.112 118.730 118.700 -0.136 0.000 2.142 40 N HA -0.101 4.638 4.740 -0.001 0.000 0.186 40 N C 1.861 177.319 175.510 -0.087 0.000 1.023 40 N CA 1.440 54.434 53.050 -0.092 0.000 0.852 40 N CB -0.344 38.115 38.487 -0.047 0.000 0.998 40 N HN 0.489 nan 8.380 nan 0.000 0.424 41 A N 1.120 123.898 122.820 -0.071 0.000 1.940 41 A HA -0.037 4.282 4.320 -0.001 0.000 0.219 41 A C 2.354 179.899 177.584 -0.066 0.000 1.176 41 A CA 2.000 54.010 52.037 -0.045 0.000 0.631 41 A CB -0.691 18.304 19.000 -0.009 0.000 0.814 41 A HN 0.335 nan 8.150 nan 0.000 0.446 42 A N -0.367 122.367 122.820 -0.143 0.000 1.929 42 A HA -0.084 4.236 4.320 -0.001 0.000 0.216 42 A C 2.072 179.583 177.584 -0.122 0.000 1.176 42 A CA 1.711 53.653 52.037 -0.160 0.000 0.628 42 A CB -0.341 18.401 19.000 -0.429 0.000 0.816 42 A HN 0.521 nan 8.150 nan 0.000 0.444 43 K N -0.313 120.002 120.400 -0.142 0.000 2.148 43 K HA -0.055 4.265 4.320 -0.001 0.000 0.204 43 K C 2.347 178.917 176.600 -0.049 0.000 1.050 43 K CA 1.173 57.408 56.287 -0.087 0.000 0.942 43 K CB -0.140 32.312 32.500 -0.080 0.000 0.724 43 K HN 0.423 nan 8.250 nan 0.000 0.446 44 S N 0.848 116.520 115.700 -0.048 0.000 2.355 44 S HA -0.132 4.337 4.470 -0.001 0.000 0.222 44 S C 1.803 176.394 174.600 -0.015 0.000 1.031 44 S CA 1.071 59.254 58.200 -0.028 0.000 0.993 44 S CB -0.057 63.128 63.200 -0.026 0.000 0.859 44 S HN 0.181 nan 8.310 nan 0.000 0.453 45 E N 0.969 121.161 120.200 -0.013 0.000 2.077 45 E HA -0.116 4.233 4.350 -0.001 0.000 0.193 45 E C 2.092 178.704 176.600 0.021 0.000 0.989 45 E CA 0.854 57.259 56.400 0.009 0.000 0.800 45 E CB -0.639 29.071 29.700 0.017 0.000 0.746 45 E HN 0.471 nan 8.360 nan 0.000 0.452 46 L N 2.001 123.230 121.223 0.011 0.000 2.012 46 L HA -0.189 4.151 4.340 -0.001 0.000 0.210 46 L C 1.537 178.408 176.870 0.002 0.000 1.073 46 L CA 1.999 56.848 54.840 0.016 0.000 0.748 46 L CB -0.566 41.497 42.059 0.006 0.000 0.891 46 L HN -0.083 nan 8.230 nan 0.000 0.431 47 D N -0.421 119.976 120.400 -0.005 0.000 2.144 47 D HA -0.221 4.419 4.640 -0.001 0.000 0.199 47 D C 2.129 178.426 176.300 -0.005 0.000 0.984 47 D CA 1.407 55.403 54.000 -0.007 0.000 0.834 47 D CB -0.080 40.714 40.800 -0.009 0.000 0.955 47 D HN 0.456 nan 8.370 nan 0.000 0.465 48 K N 0.749 121.148 120.400 -0.001 0.000 2.097 48 K HA -0.051 4.269 4.320 -0.001 0.000 0.205 48 K C 1.956 178.557 176.600 0.001 0.000 1.050 48 K CA 1.222 57.510 56.287 0.001 0.000 0.938 48 K CB 0.007 32.510 32.500 0.004 0.000 0.718 48 K HN 0.012 nan 8.250 nan 0.000 0.442 49 A N 1.022 123.843 122.820 0.003 0.000 1.930 49 A HA -0.069 4.250 4.320 -0.001 0.000 0.217 49 A C 1.963 179.528 177.584 -0.032 0.000 1.175 49 A CA 1.106 53.136 52.037 -0.013 0.000 0.627 49 A CB -0.299 18.685 19.000 -0.027 0.000 0.815 49 A HN 0.302 nan 8.150 nan 0.000 0.443 50 I N -1.438 119.116 120.570 -0.026 0.000 2.703 50 I HA 0.097 4.267 4.170 -0.001 0.000 0.259 50 I C 1.771 177.881 176.117 -0.013 0.000 1.151 50 I CA 1.432 62.718 61.300 -0.023 0.000 1.470 50 I CB -1.484 36.505 38.000 -0.017 0.000 1.112 50 I HN 0.527 nan 8.210 nan 0.000 0.437 51 G N 2.838 111.633 108.800 -0.009 0.000 2.165 51 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.226 51 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.226 51 G C 0.312 175.209 174.900 -0.005 0.000 1.035 51 G CA 0.390 45.486 45.100 -0.006 0.000 0.744 51 G HN 0.630 nan 8.290 nan 0.000 0.501 52 R N -2.002 118.495 120.500 -0.005 0.000 2.728 52 R HA 0.429 4.768 4.340 -0.001 0.000 0.274 52 R C -1.061 175.236 176.300 -0.005 0.000 1.032 52 R CA -0.849 55.248 56.100 -0.004 0.000 0.866 52 R CB 0.161 30.459 30.300 -0.003 0.000 1.263 52 R HN 0.044 nan 8.270 nan 0.000 0.475 53 N N 0.704 119.401 118.700 -0.004 0.000 2.402 53 N HA 0.020 4.760 4.740 -0.001 0.000 0.259 53 N C 0.771 176.278 175.510 -0.004 0.000 1.167 53 N CA 0.352 53.399 53.050 -0.005 0.000 0.949 53 N CB 1.107 39.591 38.487 -0.005 0.000 1.212 53 N HN 0.661 nan 8.380 nan 0.000 0.493 54 T N 0.194 114.746 114.554 -0.005 0.000 3.035 54 T HA 0.018 4.367 4.350 -0.001 0.000 0.259 54 T C 0.966 175.665 174.700 -0.001 0.000 1.078 54 T CA 0.092 62.191 62.100 -0.001 0.000 1.132 54 T CB -0.063 68.806 68.868 0.001 0.000 0.900 54 T HN 0.542 nan 8.240 nan 0.000 0.480 55 N N 0.921 119.618 118.700 -0.006 0.000 2.741 55 N HA -0.159 4.580 4.740 -0.001 0.000 0.250 55 N C 0.946 176.453 175.510 -0.005 0.000 1.115 55 N CA 1.465 54.510 53.050 -0.007 0.000 0.724 55 N CB -1.617 36.868 38.487 -0.003 0.000 1.090 55 N HN 1.160 nan 8.380 nan 0.000 0.558 56 G N -2.840 105.956 108.800 -0.006 0.000 2.162 56 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.260 56 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.260 56 G C -0.087 174.827 174.900 0.024 0.000 0.976 56 G CA 0.470 45.570 45.100 0.001 0.000 0.655 56 G HN 0.890 nan 8.290 nan 0.000 0.533 57 V N 1.754 121.681 119.914 0.022 0.000 2.588 57 V HA 0.781 4.900 4.120 -0.001 0.000 0.304 57 V C 0.485 176.594 176.094 0.026 0.000 1.042 57 V CA -0.377 61.941 62.300 0.030 0.000 0.877 57 V CB 1.802 33.639 31.823 0.024 0.000 0.996 57 V HN 0.698 nan 8.190 nan 0.000 0.425 58 I N 1.322 121.912 120.570 0.033 0.000 3.108 58 I HA 0.909 5.078 4.170 -0.001 0.000 0.312 58 I C 0.236 176.368 176.117 0.026 0.000 1.095 58 I CA -0.601 60.714 61.300 0.026 0.000 1.000 58 I CB 2.536 40.554 38.000 0.029 0.000 1.229 58 I HN 0.637 nan 8.210 nan 0.000 0.454 59 T N -1.238 113.329 114.554 0.021 0.000 2.897 59 T HA 0.339 4.688 4.350 -0.001 0.000 0.278 59 T C 0.736 175.450 174.700 0.024 0.000 0.981 59 T CA -0.532 61.580 62.100 0.019 0.000 0.973 59 T CB 1.748 70.624 68.868 0.013 0.000 1.092 59 T HN 0.876 nan 8.240 nan 0.000 0.543 60 K N 0.023 120.435 120.400 0.021 0.000 2.097 60 K HA -0.150 4.169 4.320 -0.001 0.000 0.206 60 K C 1.478 178.097 176.600 0.031 0.000 1.049 60 K CA 1.824 58.125 56.287 0.024 0.000 0.933 60 K CB -0.401 32.109 32.500 0.016 0.000 0.717 60 K HN 0.638 nan 8.250 nan 0.000 0.442 61 D N 0.343 120.757 120.400 0.023 0.000 2.144 61 D HA -0.115 4.524 4.640 -0.001 0.000 0.200 61 D C 1.563 177.882 176.300 0.031 0.000 0.978 61 D CA 1.121 55.136 54.000 0.024 0.000 0.833 61 D CB 0.161 40.968 40.800 0.013 0.000 0.961 61 D HN 0.308 nan 8.370 nan 0.000 0.470 62 E N 0.094 120.309 120.200 0.026 0.000 2.072 62 E HA -0.123 4.226 4.350 -0.001 0.000 0.191 62 E C 2.096 178.718 176.600 0.036 0.000 0.985 62 E CA 0.882 57.294 56.400 0.021 0.000 0.801 62 E CB -0.051 29.656 29.700 0.012 0.000 0.750 62 E HN 0.231 nan 8.360 nan 0.000 0.452 63 A N 1.298 124.148 122.820 0.051 0.000 1.883 63 A HA -0.258 4.061 4.320 -0.001 0.000 0.217 63 A C 1.920 179.589 177.584 0.142 0.000 1.186 63 A CA 1.609 53.694 52.037 0.080 0.000 0.624 63 A CB -0.454 18.587 19.000 0.069 0.000 0.822 63 A HN 0.166 nan 8.150 nan 0.000 0.444 64 E N -0.719 119.564 120.200 0.138 0.000 2.204 64 E HA -0.172 4.177 4.350 -0.001 0.000 0.195 64 E C 2.065 178.779 176.600 0.190 0.000 0.990 64 E CA 1.135 57.661 56.400 0.211 0.000 0.821 64 E CB -0.056 29.724 29.700 0.134 0.000 0.750 64 E HN 0.628 nan 8.360 nan 0.000 0.477 65 K N 0.731 121.198 120.400 0.110 0.000 2.025 65 K HA -0.102 4.218 4.320 -0.001 0.000 0.207 65 K C 2.090 178.748 176.600 0.096 0.000 1.049 65 K CA 0.731 57.063 56.287 0.076 0.000 0.933 65 K CB 0.023 32.543 32.500 0.033 0.000 0.714 65 K HN 0.102 nan 8.250 nan 0.000 0.438 66 L N 0.350 121.621 121.223 0.080 0.000 2.083 66 L HA -0.188 4.151 4.340 -0.001 0.000 0.209 66 L C 2.445 179.470 176.870 0.258 0.000 1.083 66 L CA 0.939 55.803 54.840 0.040 0.000 0.752 66 L CB -0.497 41.478 42.059 -0.139 0.000 0.899 66 L HN 0.205 nan 8.230 nan 0.000 0.433 67 F N 1.470 121.518 119.950 0.165 0.000 2.102 67 F HA -0.216 4.311 4.527 -0.001 0.000 0.298 67 F C 2.471 178.471 175.800 0.332 0.000 1.105 67 F CA 1.492 59.664 58.000 0.287 0.000 1.239 67 F CB -0.555 38.602 39.000 0.262 0.000 0.991 67 F HN 0.115 nan 8.300 nan 0.000 0.474 68 N N 0.459 119.278 118.700 0.199 0.000 2.104 68 N HA -0.206 4.533 4.740 -0.001 0.000 0.190 68 N C 1.854 177.440 175.510 0.127 0.000 1.024 68 N CA 1.681 54.812 53.050 0.136 0.000 0.853 68 N CB -0.515 38.003 38.487 0.053 0.000 1.008 68 N HN 0.538 nan 8.380 nan 0.000 0.424 69 Q N 0.387 120.261 119.800 0.124 0.000 2.084 69 Q HA -0.106 4.234 4.340 -0.001 0.000 0.202 69 Q C 1.095 177.167 176.000 0.120 0.000 0.978 69 Q CA 1.027 56.890 55.803 0.100 0.000 0.844 69 Q CB 0.014 28.802 28.738 0.085 0.000 0.898 69 Q HN 0.326 nan 8.270 nan 0.000 0.426 70 D N -0.129 120.389 120.400 0.195 0.000 2.178 70 D HA -0.100 4.540 4.640 -0.001 0.000 0.202 70 D C 1.948 178.369 176.300 0.202 0.000 0.974 70 D CA 0.747 54.864 54.000 0.195 0.000 0.841 70 D CB 0.005 40.976 40.800 0.285 0.000 0.953 70 D HN 0.045 nan 8.370 nan 0.000 0.478 71 V N 0.906 120.915 119.914 0.159 0.000 2.307 71 V HA -0.224 3.895 4.120 -0.001 0.000 0.245 71 V C 2.080 178.171 176.094 -0.005 0.000 1.045 71 V CA 1.711 64.008 62.300 -0.005 0.000 1.024 71 V CB -0.443 31.103 31.823 -0.462 0.000 0.651 71 V HN 0.053 nan 8.190 nan 0.000 0.449 72 D N 0.150 120.566 120.400 0.026 0.000 2.116 72 D HA -0.196 4.444 4.640 -0.001 0.000 0.193 72 D C 2.139 178.444 176.300 0.009 0.000 0.998 72 D CA 1.695 55.710 54.000 0.025 0.000 0.836 72 D CB -0.193 40.635 40.800 0.047 0.000 0.951 72 D HN 0.388 nan 8.370 nan 0.000 0.449 73 A N 0.269 123.103 122.820 0.022 0.000 1.933 73 A HA -0.023 4.297 4.320 -0.001 0.000 0.218 73 A C 2.294 179.870 177.584 -0.014 0.000 1.175 73 A CA 2.173 54.212 52.037 0.003 0.000 0.628 73 A CB -0.981 18.022 19.000 0.004 0.000 0.814 73 A HN 0.311 nan 8.150 nan 0.000 0.444 74 A N -0.436 122.388 122.820 0.007 0.000 1.858 74 A HA -0.029 4.290 4.320 -0.001 0.000 0.216 74 A C 2.234 179.788 177.584 -0.050 0.000 1.190 74 A CA 1.871 53.911 52.037 0.005 0.000 0.617 74 A CB -1.089 17.972 19.000 0.101 0.000 0.827 74 A HN 0.428 nan 8.150 nan 0.000 0.443 75 V N 0.485 120.359 119.914 -0.067 0.000 2.287 75 V HA -0.288 3.832 4.120 -0.001 0.000 0.248 75 V C 2.748 178.740 176.094 -0.170 0.000 1.053 75 V CA 2.221 64.433 62.300 -0.148 0.000 1.027 75 V CB -0.875 30.885 31.823 -0.104 0.000 0.646 75 V HN 0.471 nan 8.190 nan 0.000 0.447 76 R N 0.444 120.886 120.500 -0.096 0.000 2.092 76 R HA -0.071 4.268 4.340 -0.001 0.000 0.231 76 R C 2.476 178.726 176.300 -0.083 0.000 1.119 76 R CA 1.449 57.500 56.100 -0.081 0.000 0.970 76 R CB -1.350 28.924 30.300 -0.044 0.000 0.864 76 R HN 0.586 nan 8.270 nan 0.000 0.440 77 G N 1.353 110.109 108.800 -0.073 0.000 2.440 77 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.218 77 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.218 77 G C 1.638 176.487 174.900 -0.084 0.000 1.154 77 G CA 0.506 45.566 45.100 -0.065 0.000 0.767 77 G HN 0.210 nan 8.290 nan 0.000 0.552 78 I N 0.432 120.925 120.570 -0.128 0.000 2.163 78 I HA -0.159 4.010 4.170 -0.001 0.000 0.243 78 I C 2.659 178.677 176.117 -0.164 0.000 1.085 78 I CA 0.876 62.079 61.300 -0.161 0.000 1.347 78 I CB -0.173 37.643 38.000 -0.307 0.000 1.044 78 I HN 0.125 nan 8.210 nan 0.000 0.408 79 L N 0.075 121.174 121.223 -0.206 0.000 2.275 79 L HA -0.141 4.198 4.340 -0.001 0.000 0.215 79 L C 2.307 179.134 176.870 -0.072 0.000 1.119 79 L CA 0.907 55.660 54.840 -0.146 0.000 0.790 79 L CB -0.514 41.462 42.059 -0.139 0.000 0.919 79 L HN 0.252 nan 8.230 nan 0.000 0.443 80 R N -0.598 119.864 120.500 -0.064 0.000 2.312 80 R HA 0.101 4.441 4.340 -0.001 0.000 0.205 80 R C 0.543 176.826 176.300 -0.028 0.000 0.904 80 R CA -0.064 56.013 56.100 -0.038 0.000 1.052 80 R CB -0.350 29.930 30.300 -0.033 0.000 1.014 80 R HN 0.241 nan 8.270 nan 0.000 0.503 81 N N 1.394 120.075 118.700 -0.033 0.000 2.422 81 N HA 0.094 4.833 4.740 -0.001 0.000 0.264 81 N C 0.609 176.116 175.510 -0.006 0.000 1.063 81 N CA 0.146 53.185 53.050 -0.019 0.000 0.959 81 N CB 1.673 40.147 38.487 -0.021 0.000 1.087 81 N HN 0.021 nan 8.380 nan 0.000 0.483 82 A N 4.627 127.447 122.820 -0.001 0.000 2.019 82 A HA -0.128 4.192 4.320 -0.001 0.000 0.219 82 A C 1.916 179.507 177.584 0.012 0.000 1.164 82 A CA 1.375 53.415 52.037 0.006 0.000 0.644 82 A CB -0.036 18.967 19.000 0.004 0.000 0.805 82 A HN 0.777 nan 8.150 nan 0.000 0.449 83 K N -0.844 119.563 120.400 0.012 0.000 2.262 83 K HA 0.254 4.573 4.320 -0.001 0.000 0.200 83 K C 1.570 178.186 176.600 0.026 0.000 1.049 83 K CA 0.535 56.833 56.287 0.018 0.000 0.979 83 K CB -0.043 32.469 32.500 0.019 0.000 0.773 83 K HN 0.436 nan 8.250 nan 0.000 0.474 84 L N 0.522 121.759 121.223 0.023 0.000 2.202 84 L HA 0.022 4.362 4.340 -0.001 0.000 0.205 84 L C 2.392 179.304 176.870 0.070 0.000 1.083 84 L CA 0.605 55.468 54.840 0.039 0.000 0.790 84 L CB -0.211 41.856 42.059 0.013 0.000 0.942 84 L HN 0.067 nan 8.230 nan 0.000 0.452 85 K N 0.835 121.261 120.400 0.043 0.000 2.044 85 K HA -0.187 4.133 4.320 -0.001 0.000 0.210 85 K C -0.582 176.088 176.600 0.117 0.000 1.049 85 K CA 1.791 58.118 56.287 0.067 0.000 0.927 85 K CB -0.755 31.761 32.500 0.027 0.000 0.713 85 K HN 0.163 nan 8.250 nan 0.000 0.443 86 P HA -0.119 nan 4.420 nan 0.000 0.217 86 P C 1.448 178.800 177.300 0.088 0.000 1.150 86 P CA 0.980 64.124 63.100 0.073 0.000 0.832 86 P CB 0.006 31.733 31.700 0.044 0.000 0.787 87 V N -1.055 118.918 119.914 0.097 0.000 2.270 87 V HA -0.258 3.862 4.120 -0.001 0.000 0.245 87 V C 2.464 178.642 176.094 0.140 0.000 1.043 87 V CA 1.706 64.066 62.300 0.100 0.000 1.014 87 V CB -1.559 30.317 31.823 0.088 0.000 0.645 87 V HN -0.013 nan 8.190 nan 0.000 0.447 88 Y N 1.588 121.919 120.300 0.053 0.000 2.114 88 Y HA -0.288 4.260 4.550 -0.002 0.000 0.282 88 Y C 2.364 178.296 175.900 0.053 0.000 1.165 88 Y CA 2.178 60.312 58.100 0.058 0.000 1.148 88 Y CB -0.353 38.131 38.460 0.039 0.000 0.972 88 Y HN 0.312 nan 8.280 nan 0.000 0.504 89 D N -0.846 119.669 120.400 0.191 0.000 2.178 89 D HA -0.153 4.487 4.640 -0.001 0.000 0.201 89 D C 2.369 178.684 176.300 0.026 0.000 0.980 89 D CA 1.564 55.624 54.000 0.099 0.000 0.842 89 D CB -0.408 40.461 40.800 0.115 0.000 0.948 89 D HN 0.509 nan 8.370 nan 0.000 0.472 90 S N -0.653 115.070 115.700 0.038 0.000 2.489 90 S HA 0.025 4.494 4.470 -0.001 0.000 0.228 90 S C 1.069 175.698 174.600 0.048 0.000 0.995 90 S CA -0.062 58.161 58.200 0.040 0.000 0.934 90 S CB -0.071 63.159 63.200 0.050 0.000 0.771 90 S HN 0.087 nan 8.310 nan 0.000 0.522 91 L N 2.673 123.902 121.223 0.009 0.000 2.416 91 L HA 0.386 4.725 4.340 -0.001 0.000 0.262 91 L C 0.588 177.420 176.870 -0.063 0.000 1.093 91 L CA -0.977 53.878 54.840 0.024 0.000 0.801 91 L CB 0.478 42.527 42.059 -0.015 0.000 1.191 91 L HN 0.367 nan 8.230 nan 0.000 0.459 92 D N 0.600 120.964 120.400 -0.060 0.000 2.398 92 D HA 0.098 4.737 4.640 -0.001 0.000 0.247 92 D C 0.718 176.921 176.300 -0.162 0.000 1.227 92 D CA -0.147 53.792 54.000 -0.102 0.000 0.980 92 D CB 1.351 42.087 40.800 -0.106 0.000 1.106 92 D HN 0.559 nan 8.370 nan 0.000 0.493 93 A N 0.512 123.251 122.820 -0.134 0.000 1.902 93 A HA -0.111 4.208 4.320 -0.001 0.000 0.217 93 A C 2.379 179.865 177.584 -0.163 0.000 1.181 93 A CA 1.646 53.613 52.037 -0.117 0.000 0.623 93 A CB -0.916 18.064 19.000 -0.034 0.000 0.818 93 A HN 0.437 nan 8.150 nan 0.000 0.443 94 V N -0.120 119.629 119.914 -0.275 0.000 2.307 94 V HA -0.243 3.876 4.120 -0.001 0.000 0.245 94 V C 2.573 178.356 176.094 -0.518 0.000 1.045 94 V CA 2.158 64.131 62.300 -0.545 0.000 1.024 94 V CB -0.848 30.516 31.823 -0.765 0.000 0.651 94 V HN 0.511 nan 8.190 nan 0.000 0.449 95 R N -0.272 119.993 120.500 -0.391 0.000 2.115 95 R HA -0.073 4.267 4.340 -0.001 0.000 0.230 95 R C 2.533 178.712 176.300 -0.203 0.000 1.111 95 R CA 1.058 56.972 56.100 -0.310 0.000 0.976 95 R CB -0.302 29.903 30.300 -0.158 0.000 0.870 95 R HN 0.482 nan 8.270 nan 0.000 0.445 96 R N 0.280 120.657 120.500 -0.204 0.000 2.105 96 R HA -0.099 4.241 4.340 -0.001 0.000 0.239 96 R C 2.281 178.556 176.300 -0.042 0.000 1.135 96 R CA 1.402 57.388 56.100 -0.190 0.000 0.967 96 R CB -0.307 29.746 30.300 -0.412 0.000 0.861 96 R HN 0.196 nan 8.270 nan 0.000 0.442 97 A N 1.080 123.836 122.820 -0.106 0.000 1.933 97 A HA -0.094 4.225 4.320 -0.001 0.000 0.218 97 A C 2.334 179.833 177.584 -0.142 0.000 1.175 97 A CA 1.601 53.606 52.037 -0.053 0.000 0.628 97 A CB -0.525 18.524 19.000 0.081 0.000 0.814 97 A HN 0.395 nan 8.150 nan 0.000 0.444 98 A N -0.715 121.894 122.820 -0.352 0.000 1.930 98 A HA 0.010 4.329 4.320 -0.001 0.000 0.217 98 A C 2.092 179.492 177.584 -0.306 0.000 1.175 98 A CA 1.623 53.327 52.037 -0.555 0.000 0.627 98 A CB -0.487 17.643 19.000 -1.450 0.000 0.815 98 A HN 0.601 nan 8.150 nan 0.000 0.443 99 L N -0.207 120.989 121.223 -0.045 0.000 2.109 99 L HA -0.004 4.336 4.340 -0.001 0.000 0.207 99 L C 2.147 179.086 176.870 0.116 0.000 1.086 99 L CA 1.417 56.392 54.840 0.225 0.000 0.760 99 L CB -0.336 41.925 42.059 0.337 0.000 0.910 99 L HN 0.420 nan 8.230 nan 0.000 0.437 100 I N -0.354 120.275 120.570 0.099 0.000 2.226 100 I HA -0.297 3.872 4.170 -0.001 0.000 0.245 100 I C 2.361 178.517 176.117 0.065 0.000 1.100 100 I CA 1.308 62.653 61.300 0.074 0.000 1.374 100 I CB -0.615 37.415 38.000 0.049 0.000 1.057 100 I HN 0.417 nan 8.210 nan 0.000 0.413 101 N N 1.429 120.140 118.700 0.018 0.000 2.061 101 N HA -0.213 4.527 4.740 -0.001 0.000 0.193 101 N C 1.948 177.524 175.510 0.109 0.000 1.030 101 N CA 1.873 54.947 53.050 0.040 0.000 0.856 101 N CB -0.121 38.378 38.487 0.021 0.000 1.023 101 N HN 0.290 nan 8.380 nan 0.000 0.424 102 M N -0.185 119.435 119.600 0.033 0.000 2.117 102 M HA -0.122 4.358 4.480 -0.001 0.000 0.262 102 M C 2.225 178.482 176.300 -0.072 0.000 1.065 102 M CA 1.008 56.248 55.300 -0.102 0.000 1.114 102 M CB -0.149 32.261 32.600 -0.316 0.000 1.361 102 M HN -0.057 nan 8.290 nan 0.000 0.408 103 V N -0.186 119.725 119.914 -0.005 0.000 2.427 103 V HA -0.252 3.867 4.120 -0.001 0.000 0.248 103 V C 2.105 178.245 176.094 0.077 0.000 1.051 103 V CA 1.713 64.015 62.300 0.004 0.000 1.048 103 V CB -0.701 31.127 31.823 0.008 0.000 0.666 103 V HN 0.378 nan 8.190 nan 0.000 0.456 104 F N 0.677 120.617 119.950 -0.017 0.000 2.134 104 F HA -0.226 4.300 4.527 -0.002 0.000 0.299 104 F C 2.533 178.353 175.800 0.033 0.000 1.097 104 F CA 2.335 60.346 58.000 0.018 0.000 1.264 104 F CB -0.181 38.848 39.000 0.048 0.000 1.001 104 F HN 0.135 nan 8.300 nan 0.000 0.479 105 Q N 0.090 120.083 119.800 0.322 0.000 2.083 105 Q HA -0.167 4.173 4.340 -0.001 0.000 0.198 105 Q C 1.911 177.965 176.000 0.090 0.000 0.969 105 Q CA 1.909 57.854 55.803 0.237 0.000 0.838 105 Q CB -0.068 28.840 28.738 0.283 0.000 0.900 105 Q HN 0.638 nan 8.270 nan 0.000 0.436 106 M N -2.600 117.011 119.600 0.018 0.000 2.306 106 M HA 0.403 4.882 4.480 -0.001 0.000 0.292 106 M C 0.267 176.551 176.300 -0.027 0.000 1.018 106 M CA 0.469 55.765 55.300 -0.006 0.000 1.007 106 M CB 1.531 34.105 32.600 -0.045 0.000 1.510 106 M HN 0.085 nan 8.290 nan 0.000 0.537 107 G N 2.203 110.976 108.800 -0.044 0.000 2.722 107 G HA2 -0.214 3.745 3.960 -0.001 0.000 0.686 107 G HA3 -0.214 3.745 3.960 -0.001 0.000 0.686 107 G C -0.032 174.842 174.900 -0.042 0.000 1.282 107 G CA 0.094 45.165 45.100 -0.048 0.000 0.817 107 G HN 0.623 nan 8.290 nan 0.000 0.605 108 E N -0.077 120.100 120.200 -0.039 0.000 2.070 108 E HA -0.200 4.149 4.350 -0.001 0.000 0.197 108 E C 2.414 179.004 176.600 -0.017 0.000 1.004 108 E CA 2.328 58.709 56.400 -0.032 0.000 0.805 108 E CB -0.255 29.425 29.700 -0.034 0.000 0.744 108 E HN 0.668 nan 8.360 nan 0.000 0.451 109 T N -0.154 114.395 114.554 -0.008 0.000 2.708 109 T HA -0.095 4.254 4.350 -0.001 0.000 0.266 109 T C 1.799 176.521 174.700 0.036 0.000 1.037 109 T CA 1.197 63.303 62.100 0.010 0.000 1.146 109 T CB -0.684 68.188 68.868 0.006 0.000 0.865 109 T HN 0.409 nan 8.240 nan 0.000 0.435 110 G N 1.220 110.041 108.800 0.035 0.000 2.421 110 G HA2 -0.169 3.790 3.960 -0.001 0.000 0.216 110 G HA3 -0.169 3.790 3.960 -0.001 0.000 0.216 110 G C 1.699 176.671 174.900 0.120 0.000 1.171 110 G CA 0.913 46.065 45.100 0.087 0.000 0.775 110 G HN 0.446 nan 8.290 nan 0.000 0.543 111 V N 1.561 121.456 119.914 -0.032 0.000 2.427 111 V HA -0.075 4.045 4.120 -0.001 0.000 0.248 111 V C 3.271 179.383 176.094 0.030 0.000 1.051 111 V CA 1.756 63.970 62.300 -0.143 0.000 1.048 111 V CB -0.786 30.907 31.823 -0.217 0.000 0.666 111 V HN 0.457 nan 8.190 nan 0.000 0.456 112 A N 0.677 123.525 122.820 0.046 0.000 2.125 112 A HA -0.043 4.276 4.320 -0.001 0.000 0.219 112 A C 2.258 179.904 177.584 0.103 0.000 1.156 112 A CA 1.542 53.614 52.037 0.059 0.000 0.671 112 A CB -0.850 18.169 19.000 0.031 0.000 0.794 112 A HN 0.554 nan 8.150 nan 0.000 0.459 113 G N -1.896 107.002 108.800 0.164 0.000 2.650 113 G HA2 0.095 4.055 3.960 -0.001 0.000 0.214 113 G HA3 0.095 4.055 3.960 -0.001 0.000 0.214 113 G C 0.364 175.347 174.900 0.138 0.000 1.136 113 G CA 0.035 45.218 45.100 0.138 0.000 0.789 113 G HN 0.372 nan 8.290 nan 0.000 0.536 114 F N 2.144 122.075 119.950 -0.032 0.000 2.833 114 F HA 0.249 4.775 4.527 -0.002 0.000 0.327 114 F C 1.985 177.764 175.800 -0.035 0.000 1.184 114 F CA -0.610 57.370 58.000 -0.033 0.000 1.328 114 F CB -0.512 38.453 39.000 -0.058 0.000 1.440 114 F HN -0.080 nan 8.300 nan 0.000 0.569 115 T N -0.376 114.230 114.554 0.087 0.000 2.624 115 T HA -0.269 4.080 4.350 -0.001 0.000 0.268 115 T C 2.039 176.755 174.700 0.026 0.000 1.041 115 T CA 1.944 64.070 62.100 0.044 0.000 1.159 115 T CB -0.082 68.793 68.868 0.011 0.000 0.863 115 T HN 0.338 nan 8.240 nan 0.000 0.434 116 N N 0.976 119.682 118.700 0.009 0.000 2.120 116 N HA -0.032 4.707 4.740 -0.001 0.000 0.188 116 N C 2.212 177.725 175.510 0.006 0.000 1.024 116 N CA 1.145 54.193 53.050 -0.003 0.000 0.852 116 N CB -0.602 37.874 38.487 -0.018 0.000 1.003 116 N HN 0.296 nan 8.380 nan 0.000 0.424 117 S N 1.344 117.069 115.700 0.043 0.000 2.383 117 S HA 0.044 4.513 4.470 -0.001 0.000 0.227 117 S C 2.169 176.755 174.600 -0.024 0.000 1.026 117 S CA 0.532 58.751 58.200 0.032 0.000 0.981 117 S CB -0.249 63.022 63.200 0.118 0.000 0.818 117 S HN 0.235 nan 8.310 nan 0.000 0.472 118 L N 1.123 122.349 121.223 0.004 0.000 2.042 118 L HA -0.137 4.203 4.340 -0.001 0.000 0.210 118 L C 2.748 179.602 176.870 -0.028 0.000 1.076 118 L CA 1.442 56.270 54.840 -0.020 0.000 0.749 118 L CB -0.489 41.578 42.059 0.015 0.000 0.893 118 L HN 0.268 nan 8.230 nan 0.000 0.432 119 R N 0.317 120.803 120.500 -0.023 0.000 2.081 119 R HA -0.169 4.170 4.340 -0.001 0.000 0.235 119 R C 2.322 178.582 176.300 -0.067 0.000 1.131 119 R CA 1.554 57.633 56.100 -0.036 0.000 0.960 119 R CB -0.153 30.130 30.300 -0.029 0.000 0.856 119 R HN 0.275 nan 8.270 nan 0.000 0.436 120 M N 0.364 119.921 119.600 -0.071 0.000 2.175 120 M HA -0.146 4.333 4.480 -0.001 0.000 0.264 120 M C 2.206 178.414 176.300 -0.153 0.000 1.063 120 M CA 1.470 56.705 55.300 -0.107 0.000 1.119 120 M CB -0.117 32.435 32.600 -0.079 0.000 1.377 120 M HN 0.188 nan 8.290 nan 0.000 0.415 121 L N -0.448 120.712 121.223 -0.106 0.000 2.056 121 L HA -0.234 4.105 4.340 -0.001 0.000 0.207 121 L C 2.617 179.433 176.870 -0.090 0.000 1.078 121 L CA 1.395 56.202 54.840 -0.055 0.000 0.749 121 L CB -0.634 41.392 42.059 -0.056 0.000 0.901 121 L HN 0.376 nan 8.230 nan 0.000 0.433 122 Q N -0.110 119.652 119.800 -0.064 0.000 2.135 122 Q HA -0.263 4.077 4.340 -0.001 0.000 0.204 122 Q C 2.041 177.969 176.000 -0.120 0.000 0.981 122 Q CA 1.568 57.340 55.803 -0.050 0.000 0.856 122 Q CB 0.079 28.799 28.738 -0.031 0.000 0.902 122 Q HN 0.530 nan 8.270 nan 0.000 0.425 123 Q N -0.301 119.391 119.800 -0.179 0.000 2.444 123 Q HA -0.011 4.329 4.340 -0.001 0.000 0.206 123 Q C -0.368 175.405 176.000 -0.378 0.000 0.948 123 Q CA 0.332 56.005 55.803 -0.217 0.000 0.946 123 Q CB 0.414 29.046 28.738 -0.178 0.000 1.027 123 Q HN 0.218 nan 8.270 nan 0.000 0.513 124 K N 0.002 120.008 120.400 -0.658 0.000 3.192 124 K HA -0.191 4.128 4.320 -0.001 0.000 0.278 124 K C -0.632 175.178 176.600 -1.317 0.000 1.164 124 K CA 0.490 55.947 56.287 -1.385 0.000 0.816 124 K CB -1.368 30.608 32.500 -0.874 0.000 1.256 124 K HN 0.184 nan 8.250 nan 0.000 0.497 125 R N 0.458 120.488 120.500 -0.783 0.000 3.235 125 R HA 0.115 4.454 4.340 -0.001 0.000 0.232 125 R C 0.746 176.886 176.300 -0.267 0.000 1.475 125 R CA -0.302 55.536 56.100 -0.437 0.000 1.405 125 R CB -0.249 29.908 30.300 -0.239 0.000 1.266 125 R HN 0.269 nan 8.270 nan 0.000 0.650 126 W N 0.731 122.030 121.300 -0.002 0.000 2.332 126 W HA -0.203 4.458 4.660 0.000 0.000 0.321 126 W C 1.232 177.761 176.519 0.017 0.000 1.219 126 W CA 0.638 57.990 57.345 0.012 0.000 1.277 126 W CB -0.103 29.375 29.460 0.029 0.000 1.161 126 W HN 0.373 nan 8.180 nan 0.000 0.476 127 D N 0.119 120.643 120.400 0.207 0.000 2.144 127 D HA -0.151 4.489 4.640 -0.001 0.000 0.199 127 D C 1.748 178.094 176.300 0.077 0.000 0.984 127 D CA 1.538 55.614 54.000 0.127 0.000 0.834 127 D CB -0.475 40.381 40.800 0.094 0.000 0.955 127 D HN 0.223 nan 8.370 nan 0.000 0.465 128 E N 0.324 120.547 120.200 0.039 0.000 2.072 128 E HA -0.041 4.308 4.350 -0.001 0.000 0.191 128 E C 2.065 178.679 176.600 0.023 0.000 0.985 128 E CA 1.095 57.503 56.400 0.012 0.000 0.801 128 E CB -0.137 29.549 29.700 -0.023 0.000 0.750 128 E HN 0.231 nan 8.360 nan 0.000 0.452 129 A N 1.047 123.888 122.820 0.036 0.000 1.933 129 A HA -0.123 4.196 4.320 -0.001 0.000 0.218 129 A C 2.358 179.987 177.584 0.076 0.000 1.175 129 A CA 1.710 53.770 52.037 0.037 0.000 0.628 129 A CB -0.778 18.242 19.000 0.033 0.000 0.814 129 A HN 0.299 nan 8.150 nan 0.000 0.444 130 A N -0.674 122.216 122.820 0.115 0.000 1.933 130 A HA -0.003 4.316 4.320 -0.001 0.000 0.218 130 A C 2.234 179.860 177.584 0.070 0.000 1.175 130 A CA 1.808 53.924 52.037 0.132 0.000 0.628 130 A CB -0.821 18.267 19.000 0.148 0.000 0.814 130 A HN 0.369 nan 8.150 nan 0.000 0.444 131 V N 0.886 120.823 119.914 0.038 0.000 2.379 131 V HA -0.228 3.892 4.120 -0.001 0.000 0.245 131 V C 2.488 178.576 176.094 -0.011 0.000 1.044 131 V CA 2.016 64.311 62.300 -0.008 0.000 1.036 131 V CB -0.847 30.972 31.823 -0.006 0.000 0.664 131 V HN 0.738 nan 8.190 nan 0.000 0.453 132 N N 0.251 118.962 118.700 0.019 0.000 2.120 132 N HA -0.146 4.594 4.740 -0.001 0.000 0.188 132 N C 1.897 177.458 175.510 0.086 0.000 1.024 132 N CA 1.435 54.502 53.050 0.028 0.000 0.852 132 N CB -0.080 38.424 38.487 0.028 0.000 1.003 132 N HN 0.417 nan 8.380 nan 0.000 0.424 133 L N 0.797 122.114 121.223 0.157 0.000 2.131 133 L HA -0.119 4.221 4.340 -0.001 0.000 0.210 133 L C 2.500 179.567 176.870 0.329 0.000 1.092 133 L CA 1.123 56.173 54.840 0.351 0.000 0.759 133 L CB -0.353 41.959 42.059 0.423 0.000 0.903 133 L HN 0.179 nan 8.230 nan 0.000 0.435 134 A N -0.482 122.350 122.820 0.020 0.000 2.066 134 A HA -0.104 4.215 4.320 -0.001 0.000 0.218 134 A C 1.289 178.712 177.584 -0.268 0.000 1.157 134 A CA 0.763 52.547 52.037 -0.423 0.000 0.670 134 A CB -0.242 18.284 19.000 -0.790 0.000 0.804 134 A HN 0.270 nan 8.150 nan 0.000 0.453 135 K N 1.840 122.200 120.400 -0.066 0.000 2.307 135 K HA 0.244 4.564 4.320 -0.001 0.000 0.240 135 K C -0.620 176.008 176.600 0.046 0.000 1.214 135 K CA 0.259 56.534 56.287 -0.021 0.000 1.149 135 K CB -0.213 32.268 32.500 -0.032 0.000 1.668 135 K HN 0.502 nan 8.250 nan 0.000 0.314 136 S N -0.986 114.802 115.700 0.148 0.000 2.565 136 S HA 0.273 4.743 4.470 -0.001 0.000 0.269 136 S C 0.532 175.292 174.600 0.267 0.000 1.153 136 S CA -1.162 57.156 58.200 0.197 0.000 0.835 136 S CB 2.036 65.490 63.200 0.424 0.000 1.122 136 S HN 0.500 nan 8.310 nan 0.000 0.462 137 R N -0.149 120.488 120.500 0.228 0.000 2.105 137 R HA -0.120 4.219 4.340 -0.001 0.000 0.239 137 R C 1.859 178.340 176.300 0.302 0.000 1.135 137 R CA 2.055 58.286 56.100 0.219 0.000 0.967 137 R CB -0.479 29.929 30.300 0.181 0.000 0.861 137 R HN 0.791 nan 8.270 nan 0.000 0.442 138 W N 0.654 122.087 121.300 0.222 0.000 2.302 138 W HA -0.326 4.334 4.660 0.000 0.000 0.320 138 W C 1.894 178.543 176.519 0.217 0.000 1.241 138 W CA 2.045 59.533 57.345 0.239 0.000 1.264 138 W CB -0.989 28.685 29.460 0.357 0.000 1.154 138 W HN 0.224 nan 8.180 nan 0.000 0.483 139 Y N 1.400 121.702 120.300 0.004 0.000 2.200 139 Y HA -0.183 4.367 4.550 -0.001 0.000 0.290 139 Y C 2.147 177.955 175.900 -0.154 0.000 1.137 139 Y CA 2.650 60.571 58.100 -0.299 0.000 1.163 139 Y CB -0.936 37.465 38.460 -0.098 0.000 0.988 139 Y HN 0.011 nan 8.280 nan 0.000 0.518 140 N N -0.570 118.185 118.700 0.093 0.000 2.309 140 N HA -0.160 4.579 4.740 -0.001 0.000 0.182 140 N C 1.633 177.095 175.510 -0.080 0.000 1.018 140 N CA 1.209 54.262 53.050 0.005 0.000 0.876 140 N CB -0.028 38.525 38.487 0.108 0.000 0.972 140 N HN 0.359 nan 8.380 nan 0.000 0.434 141 Q N -0.536 119.238 119.800 -0.043 0.000 2.163 141 Q HA 0.062 4.402 4.340 -0.001 0.000 0.198 141 Q C 0.456 176.396 176.000 -0.099 0.000 0.954 141 Q CA 1.061 56.841 55.803 -0.038 0.000 0.851 141 Q CB 0.075 28.835 28.738 0.036 0.000 0.928 141 Q HN 0.414 nan 8.270 nan 0.000 0.459 142 T N -1.736 112.711 114.554 -0.179 0.000 3.504 142 T HA 0.296 4.646 4.350 -0.001 0.000 0.286 142 T C -2.340 172.118 174.700 -0.402 0.000 1.530 142 T CA -1.563 60.410 62.100 -0.211 0.000 1.652 142 T CB 1.307 70.113 68.868 -0.103 0.000 0.895 142 T HN -0.103 nan 8.240 nan 0.000 0.674 143 P HA -0.076 nan 4.420 nan 0.000 0.217 143 P C 1.269 178.290 177.300 -0.466 0.000 1.150 143 P CA 1.036 63.717 63.100 -0.698 0.000 0.832 143 P CB 0.210 31.526 31.700 -0.641 0.000 0.787 144 N N -0.234 118.294 118.700 -0.287 0.000 2.142 144 N HA -0.129 4.611 4.740 -0.001 0.000 0.186 144 N C 1.996 177.398 175.510 -0.181 0.000 1.023 144 N CA 0.895 53.825 53.050 -0.200 0.000 0.852 144 N CB -0.664 37.739 38.487 -0.141 0.000 0.998 144 N HN 0.195 nan 8.380 nan 0.000 0.424 145 R N 0.907 121.308 120.500 -0.165 0.000 2.073 145 R HA 0.034 4.373 4.340 -0.001 0.000 0.229 145 R C 2.020 178.249 176.300 -0.119 0.000 1.120 145 R CA 1.222 57.272 56.100 -0.084 0.000 0.967 145 R CB -0.203 30.102 30.300 0.008 0.000 0.862 145 R HN 0.129 nan 8.270 nan 0.000 0.436 146 A N 1.683 124.261 122.820 -0.402 0.000 1.892 146 A HA -0.213 4.106 4.320 -0.001 0.000 0.218 146 A C 2.003 179.447 177.584 -0.233 0.000 1.188 146 A CA 1.845 53.433 52.037 -0.748 0.000 0.631 146 A CB -0.421 17.757 19.000 -1.369 0.000 0.822 146 A HN 0.389 nan 8.150 nan 0.000 0.447 147 K N -0.755 119.558 120.400 -0.144 0.000 2.103 147 K HA -0.147 4.172 4.320 -0.001 0.000 0.207 147 K C 2.307 178.908 176.600 0.003 0.000 1.048 147 K CA 1.478 57.768 56.287 0.005 0.000 0.930 147 K CB -0.208 32.279 32.500 -0.022 0.000 0.716 147 K HN 0.414 nan 8.250 nan 0.000 0.444 148 R N 0.491 120.954 120.500 -0.061 0.000 2.075 148 R HA -0.084 4.255 4.340 -0.001 0.000 0.232 148 R C 2.348 178.703 176.300 0.092 0.000 1.126 148 R CA 1.187 57.221 56.100 -0.111 0.000 0.963 148 R CB -0.345 29.730 30.300 -0.375 0.000 0.858 148 R HN 0.014 nan 8.270 nan 0.000 0.435 149 V N 1.300 121.331 119.914 0.195 0.000 2.358 149 V HA -0.211 3.908 4.120 -0.001 0.000 0.246 149 V C 2.258 178.486 176.094 0.223 0.000 1.047 149 V CA 1.574 64.018 62.300 0.239 0.000 1.035 149 V CB -0.354 31.730 31.823 0.436 0.000 0.658 149 V HN 0.264 nan 8.190 nan 0.000 0.452 150 I N 0.170 120.953 120.570 0.355 0.000 2.208 150 I HA -0.268 3.902 4.170 -0.001 0.000 0.245 150 I C 2.522 178.789 176.117 0.250 0.000 1.097 150 I CA 1.927 63.468 61.300 0.401 0.000 1.363 150 I CB -0.594 37.598 38.000 0.319 0.000 1.051 150 I HN 0.312 nan 8.210 nan 0.000 0.413 151 T N -0.159 114.478 114.554 0.138 0.000 2.833 151 T HA -0.148 4.201 4.350 -0.001 0.000 0.269 151 T C 1.868 176.582 174.700 0.023 0.000 1.054 151 T CA 1.853 63.996 62.100 0.072 0.000 1.135 151 T CB -0.276 68.611 68.868 0.032 0.000 0.869 151 T HN 0.393 nan 8.240 nan 0.000 0.466 152 T N 1.614 116.167 114.554 -0.001 0.000 2.737 152 T HA -0.015 4.334 4.350 -0.001 0.000 0.265 152 T C 1.543 176.113 174.700 -0.216 0.000 1.038 152 T CA 0.954 62.959 62.100 -0.158 0.000 1.144 152 T CB -0.442 68.303 68.868 -0.204 0.000 0.866 152 T HN 0.257 nan 8.240 nan 0.000 0.434 153 F N 1.312 121.209 119.950 -0.089 0.000 2.186 153 F HA 0.092 4.619 4.527 -0.000 0.000 0.299 153 F C 2.568 178.238 175.800 -0.216 0.000 1.090 153 F CA 0.612 58.528 58.000 -0.140 0.000 1.307 153 F CB -0.416 38.610 39.000 0.044 0.000 1.019 153 F HN -0.023 nan 8.300 nan 0.000 0.489 154 R N -0.198 120.379 120.500 0.128 0.000 2.075 154 R HA -0.138 4.202 4.340 -0.001 0.000 0.232 154 R C 2.061 178.295 176.300 -0.111 0.000 1.126 154 R CA 2.012 58.158 56.100 0.078 0.000 0.963 154 R CB -0.315 30.053 30.300 0.114 0.000 0.858 154 R HN 0.411 nan 8.270 nan 0.000 0.435 155 T N -4.745 109.713 114.554 -0.159 0.000 3.014 155 T HA 0.195 4.544 4.350 -0.001 0.000 0.250 155 T C 1.235 175.756 174.700 -0.298 0.000 1.060 155 T CA 0.466 62.454 62.100 -0.187 0.000 1.040 155 T CB 0.778 69.583 68.868 -0.105 0.000 0.971 155 T HN 0.352 nan 8.240 nan 0.000 0.497 156 G N 1.963 110.524 108.800 -0.399 0.000 2.179 156 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.257 156 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.257 156 G C 0.218 174.880 174.900 -0.397 0.000 1.010 156 G CA 0.805 45.637 45.100 -0.448 0.000 0.736 156 G HN 1.256 nan 8.290 nan 0.000 0.513 157 T N -4.751 109.596 114.554 -0.345 0.000 2.907 157 T HA 0.582 4.931 4.350 -0.001 0.000 0.290 157 T C 0.341 174.851 174.700 -0.317 0.000 1.066 157 T CA -0.607 61.315 62.100 -0.298 0.000 1.012 157 T CB 1.349 70.153 68.868 -0.105 0.000 1.184 157 T HN 0.286 nan 8.240 nan 0.000 0.522 158 W N 0.382 121.682 121.300 -0.000 0.000 3.400 158 W HA 0.247 4.906 4.660 -0.000 0.000 0.347 158 W C 0.794 177.376 176.519 0.103 0.000 1.218 158 W CA -0.604 56.777 57.345 0.060 0.000 1.837 158 W CB 0.038 29.517 29.460 0.032 0.000 1.067 158 W HN 0.731 nan 8.180 nan 0.000 0.701 159 D N 0.796 121.324 120.400 0.212 0.000 2.190 159 D HA -0.220 4.420 4.640 -0.001 0.000 0.200 159 D C 2.192 178.561 176.300 0.115 0.000 0.992 159 D CA 1.637 55.724 54.000 0.144 0.000 0.854 159 D CB -0.465 40.374 40.800 0.065 0.000 0.936 159 D HN 0.229 nan 8.370 nan 0.000 0.462 160 A N -0.662 122.218 122.820 0.100 0.000 2.121 160 A HA -0.132 4.187 4.320 -0.001 0.000 0.218 160 A C 1.463 178.913 177.584 -0.224 0.000 1.154 160 A CA 0.841 52.829 52.037 -0.082 0.000 0.679 160 A CB -0.462 18.442 19.000 -0.159 0.000 0.795 160 A HN 0.274 nan 8.150 nan 0.000 0.458 161 Y N -0.394 119.971 120.300 0.109 0.000 2.462 161 Y HA 0.203 4.752 4.550 -0.001 0.000 0.253 161 Y C 0.493 176.419 175.900 0.043 0.000 1.095 161 Y CA -0.081 58.068 58.100 0.083 0.000 1.283 161 Y CB 0.389 38.925 38.460 0.126 0.000 1.138 161 Y HN 0.046 nan 8.280 nan 0.000 0.522 162 K N 1.995 122.508 120.400 0.189 0.000 2.379 162 K HA 0.053 4.373 4.320 -0.001 0.000 0.284 162 K C -0.037 176.597 176.600 0.056 0.000 1.044 162 K CA 0.490 56.841 56.287 0.107 0.000 0.974 162 K CB 0.298 32.863 32.500 0.109 0.000 0.962 162 K HN 0.314 nan 8.250 nan 0.000 0.474 163 N N 0.066 118.788 118.700 0.036 0.000 2.777 163 N HA -0.143 4.596 4.740 -0.001 0.000 0.156 163 N C 0.055 175.571 175.510 0.009 0.000 1.614 163 N CA 0.525 53.584 53.050 0.015 0.000 2.631 163 N CB -0.877 37.611 38.487 0.002 0.000 1.322 163 N HN 0.298 nan 8.380 nan 0.000 0.952 164 L N 0.000 121.236 121.223 0.021 0.000 2.949 164 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 164 L CA 0.000 54.853 54.840 0.021 0.000 0.813 164 L CB 0.000 42.082 42.059 0.038 0.000 0.961 164 L HN 0.000 nan 8.230 nan 0.000 0.502