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 1c6g_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAAAI 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 0.000 175.809 176.300 -0.818 0.000 1.140 1 M CA 0.000 54.813 55.300 -0.812 0.000 0.988 1 M CB 0.000 31.697 32.600 -1.506 0.000 1.302 2 N N 1.189 119.449 118.700 -0.734 0.000 3.277 2 N HA 0.452 5.192 4.740 -0.001 0.000 0.278 2 N C -0.172 175.159 175.510 -0.298 0.000 1.544 2 N CA -0.634 52.201 53.050 -0.359 0.000 0.869 2 N CB 0.185 38.628 38.487 -0.073 0.000 1.584 2 N HN 0.588 nan 8.380 nan 0.000 0.564 3 I N -0.253 120.259 120.570 -0.097 0.000 2.194 3 I HA -0.058 4.112 4.170 -0.001 0.000 0.246 3 I C 1.229 177.172 176.117 -0.290 0.000 1.093 3 I CA 1.437 62.621 61.300 -0.195 0.000 1.355 3 I CB -0.647 37.192 38.000 -0.269 0.000 1.046 3 I HN 0.601 nan 8.210 nan 0.000 0.413 4 F N 0.968 120.851 119.950 -0.113 0.000 2.075 4 F HA -0.192 4.335 4.527 -0.001 0.000 0.297 4 F C 2.550 178.395 175.800 0.075 0.000 1.113 4 F CA 1.983 59.982 58.000 -0.001 0.000 1.218 4 F CB -0.859 38.131 39.000 -0.017 0.000 0.984 4 F HN 0.118 nan 8.300 nan 0.000 0.472 5 E N -0.240 120.025 120.200 0.109 0.000 2.110 5 E HA -0.256 4.094 4.350 -0.001 0.000 0.193 5 E C 2.216 178.754 176.600 -0.104 0.000 0.988 5 E CA 1.243 57.630 56.400 -0.022 0.000 0.804 5 E CB -0.281 29.328 29.700 -0.153 0.000 0.745 5 E HN 0.418 nan 8.360 nan 0.000 0.458 6 M N 0.652 120.108 119.600 -0.240 0.000 2.067 6 M HA -0.197 4.282 4.480 -0.001 0.000 0.260 6 M C 2.147 178.365 176.300 -0.136 0.000 1.069 6 M CA 1.583 56.668 55.300 -0.358 0.000 1.117 6 M CB -0.041 32.291 32.600 -0.446 0.000 1.334 6 M HN 0.131 nan 8.290 nan 0.000 0.407 7 L N -0.264 120.906 121.223 -0.089 0.000 2.141 7 L HA -0.188 4.151 4.340 -0.001 0.000 0.209 7 L C 2.569 179.399 176.870 -0.067 0.000 1.094 7 L CA 1.032 55.830 54.840 -0.070 0.000 0.763 7 L CB -0.564 41.384 42.059 -0.184 0.000 0.908 7 L HN 0.345 nan 8.230 nan 0.000 0.437 8 R N 0.691 121.172 120.500 -0.031 0.000 2.148 8 R HA -0.121 4.218 4.340 -0.001 0.000 0.227 8 R C 1.946 178.212 176.300 -0.056 0.000 1.103 8 R CA 1.438 57.456 56.100 -0.138 0.000 0.983 8 R CB -0.377 29.877 30.300 -0.078 0.000 0.874 8 R HN 0.295 nan 8.270 nan 0.000 0.451 9 I N 0.218 120.796 120.570 0.014 0.000 2.233 9 I HA -0.194 3.975 4.170 -0.001 0.000 0.243 9 I C 1.424 177.594 176.117 0.088 0.000 1.093 9 I CA 1.366 62.708 61.300 0.071 0.000 1.380 9 I CB -0.242 37.862 38.000 0.175 0.000 1.067 9 I HN 0.161 nan 8.210 nan 0.000 0.413 10 D N 0.474 120.953 120.400 0.131 0.000 2.144 10 D HA -0.139 4.500 4.640 -0.001 0.000 0.200 10 D C 2.083 178.439 176.300 0.093 0.000 0.978 10 D CA 1.098 55.178 54.000 0.134 0.000 0.833 10 D CB -0.050 40.866 40.800 0.193 0.000 0.961 10 D HN 0.307 nan 8.370 nan 0.000 0.470 11 E N -0.064 120.171 120.200 0.057 0.000 2.276 11 E HA 0.203 4.552 4.350 -0.001 0.000 0.193 11 E C 1.403 178.021 176.600 0.031 0.000 0.983 11 E CA 0.575 57.026 56.400 0.085 0.000 0.861 11 E CB 0.547 30.293 29.700 0.077 0.000 0.817 11 E HN 0.209 nan 8.360 nan 0.000 0.485 12 G N 1.361 110.140 108.800 -0.034 0.000 2.681 12 G HA2 -0.192 3.767 3.960 -0.001 0.000 0.220 12 G HA3 -0.192 3.767 3.960 -0.001 0.000 0.220 12 G C -1.061 173.782 174.900 -0.094 0.000 1.353 12 G CA -0.149 44.909 45.100 -0.071 0.000 0.872 12 G HN 0.187 nan 8.290 nan 0.000 0.557 13 L N -0.171 120.991 121.223 -0.102 0.000 2.528 13 L HA 0.841 5.180 4.340 -0.001 0.000 0.267 13 L C -0.338 176.480 176.870 -0.087 0.000 0.961 13 L CA -0.695 54.097 54.840 -0.079 0.000 0.866 13 L CB 1.670 43.682 42.059 -0.078 0.000 1.248 13 L HN 0.826 nan 8.230 nan 0.000 0.404 14 R N 5.193 125.660 120.500 -0.054 0.000 2.532 14 R HA 0.526 4.866 4.340 -0.001 0.000 0.297 14 R C 0.158 176.506 176.300 0.080 0.000 0.984 14 R CA -0.670 55.394 56.100 -0.060 0.000 0.884 14 R CB 1.923 32.047 30.300 -0.293 0.000 1.182 14 R HN 0.710 nan 8.270 nan 0.000 0.442 15 L N 2.144 123.401 121.223 0.055 0.000 2.591 15 L HA 0.151 4.490 4.340 -0.001 0.000 0.228 15 L C 0.034 176.956 176.870 0.088 0.000 1.133 15 L CA 0.752 55.633 54.840 0.069 0.000 0.880 15 L CB -0.295 41.786 42.059 0.036 0.000 1.033 15 L HN 0.361 nan 8.230 nan 0.000 0.450 16 K N 0.356 120.829 120.400 0.122 0.000 2.375 16 K HA 0.516 4.835 4.320 -0.001 0.000 0.249 16 K C -0.495 176.235 176.600 0.218 0.000 0.942 16 K CA -0.994 55.370 56.287 0.129 0.000 0.806 16 K CB 2.423 34.979 32.500 0.095 0.000 1.227 16 K HN -0.157 nan 8.250 nan 0.000 0.430 17 I N 2.802 123.465 120.570 0.156 0.000 2.845 17 I HA -0.124 4.045 4.170 -0.001 0.000 0.296 17 I C -0.256 176.029 176.117 0.280 0.000 1.216 17 I CA 0.475 61.871 61.300 0.161 0.000 1.438 17 I CB -0.347 37.686 38.000 0.054 0.000 1.342 17 I HN 0.615 nan 8.210 nan 0.000 0.577 18 Y N 4.118 124.522 120.300 0.174 0.000 2.644 18 Y HA 0.632 5.181 4.550 -0.001 0.000 0.338 18 Y C -1.189 174.811 175.900 0.166 0.000 1.119 18 Y CA -1.631 56.561 58.100 0.153 0.000 1.060 18 Y CB 0.904 39.418 38.460 0.090 0.000 1.294 18 Y HN 0.257 nan 8.280 nan 0.000 0.472 19 K N 2.204 122.693 120.400 0.148 0.000 2.159 19 K HA 0.224 4.544 4.320 -0.001 0.000 0.266 19 K C -0.876 175.756 176.600 0.053 0.000 0.975 19 K CA -0.783 55.473 56.287 -0.051 0.000 0.865 19 K CB 1.271 33.706 32.500 -0.109 0.000 1.087 19 K HN 0.866 nan 8.250 nan 0.000 0.446 20 D N 0.537 120.901 120.400 -0.061 0.000 2.425 20 D HA -0.059 4.580 4.640 -0.001 0.000 0.274 20 D C 1.151 177.459 176.300 0.014 0.000 1.242 20 D CA -0.202 53.836 54.000 0.063 0.000 1.060 20 D CB -0.096 40.725 40.800 0.036 0.000 1.112 20 D HN 0.549 nan 8.370 nan 0.000 0.561 21 T N -3.015 111.560 114.554 0.035 0.000 2.929 21 T HA -0.125 4.224 4.350 -0.001 0.000 0.271 21 T C 1.037 175.680 174.700 -0.094 0.000 1.085 21 T CA 0.908 63.004 62.100 -0.007 0.000 1.125 21 T CB -0.242 68.642 68.868 0.027 0.000 0.874 21 T HN 0.405 nan 8.240 nan 0.000 0.494 22 E N 0.909 120.989 120.200 -0.201 0.000 2.479 22 E HA 0.256 4.605 4.350 -0.001 0.000 0.193 22 E C 1.557 177.766 176.600 -0.650 0.000 1.049 22 E CA 0.528 56.674 56.400 -0.424 0.000 0.870 22 E CB 0.192 29.555 29.700 -0.563 0.000 0.944 22 E HN 0.739 nan 8.360 nan 0.000 0.492 23 G N 1.247 109.766 108.800 -0.468 0.000 2.131 23 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.223 23 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.223 23 G C -0.362 174.277 174.900 -0.435 0.000 0.990 23 G CA -0.215 44.649 45.100 -0.393 0.000 0.671 23 G HN 0.115 nan 8.290 nan 0.000 0.521 24 Y N -0.231 119.952 120.300 -0.196 0.000 2.334 24 Y HA 0.621 5.170 4.550 -0.001 0.000 0.328 24 Y C 0.727 176.472 175.900 -0.258 0.000 1.130 24 Y CA -2.150 55.810 58.100 -0.233 0.000 1.163 24 Y CB 0.449 38.834 38.460 -0.125 0.000 1.207 24 Y HN 0.161 nan 8.280 nan 0.000 0.471 25 Y N 1.735 122.081 120.300 0.076 0.000 2.650 25 Y HA 0.205 4.754 4.550 -0.001 0.000 0.331 25 Y C 0.648 176.465 175.900 -0.138 0.000 1.165 25 Y CA 0.191 58.259 58.100 -0.053 0.000 1.473 25 Y CB -0.159 38.291 38.460 -0.017 0.000 1.224 25 Y HN 0.507 nan 8.280 nan 0.000 0.533 26 T N 4.583 119.038 114.554 -0.164 0.000 2.864 26 T HA 0.730 5.080 4.350 -0.001 0.000 0.299 26 T C -1.171 173.319 174.700 -0.351 0.000 1.166 26 T CA -0.741 61.165 62.100 -0.324 0.000 1.007 26 T CB 2.196 70.706 68.868 -0.598 0.000 1.219 26 T HN 0.491 nan 8.240 nan 0.000 0.506 27 I N -0.467 120.081 120.570 -0.037 0.000 3.093 27 I HA 0.586 4.755 4.170 -0.001 0.000 0.308 27 I C 0.549 176.857 176.117 0.319 0.000 1.303 27 I CA 0.329 61.752 61.300 0.206 0.000 0.975 27 I CB 1.612 39.707 38.000 0.158 0.000 1.286 27 I HN 0.933 nan 8.210 nan 0.000 0.459 28 G N 4.489 113.474 108.800 0.308 0.000 2.556 28 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.283 28 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.283 28 G C -0.047 174.964 174.900 0.185 0.000 1.177 28 G CA 0.322 45.544 45.100 0.203 0.000 0.978 28 G HN 0.754 nan 8.290 nan 0.000 0.554 29 I N 2.828 123.467 120.570 0.116 0.000 2.261 29 I HA 0.457 4.627 4.170 -0.001 0.000 0.285 29 I C 1.474 177.741 176.117 0.250 0.000 1.113 29 I CA 0.858 62.140 61.300 -0.030 0.000 1.377 29 I CB -0.002 37.629 38.000 -0.615 0.000 1.530 29 I HN 1.765 nan 8.210 nan 0.000 0.607 30 G N 2.430 111.433 108.800 0.338 0.000 2.221 30 G HA2 -0.347 3.612 3.960 -0.001 0.000 0.265 30 G HA3 -0.347 3.612 3.960 -0.001 0.000 0.265 30 G C 0.150 175.207 174.900 0.261 0.000 1.041 30 G CA -0.011 45.322 45.100 0.388 0.000 0.807 30 G HN 0.735 nan 8.290 nan 0.000 0.502 31 H N -0.378 118.791 119.070 0.165 0.000 2.911 31 H HA 0.519 5.075 4.556 -0.001 0.000 0.273 31 H C 0.720 176.046 175.328 -0.003 0.000 1.157 31 H CA -0.826 55.260 56.048 0.063 0.000 1.402 31 H CB 0.348 30.174 29.762 0.107 0.000 1.463 31 H HN 0.366 nan 8.280 nan 0.000 0.475 32 L N 5.679 126.639 121.223 -0.438 0.000 2.513 32 L HA 0.028 4.367 4.340 -0.001 0.000 0.272 32 L C -0.074 176.611 176.870 -0.310 0.000 1.187 32 L CA 0.508 55.168 54.840 -0.300 0.000 0.895 32 L CB 0.253 42.169 42.059 -0.238 0.000 1.147 32 L HN 0.848 nan 8.230 nan 0.000 0.483 33 L N 3.148 124.314 121.223 -0.094 0.000 2.200 33 L HA 0.247 4.586 4.340 -0.001 0.000 0.200 33 L C 0.826 177.679 176.870 -0.028 0.000 1.072 33 L CA 0.789 55.627 54.840 -0.004 0.000 0.787 33 L CB -0.052 42.048 42.059 0.069 0.000 0.957 33 L HN 0.798 nan 8.230 nan 0.000 0.459 34 T N -1.912 112.628 114.554 -0.024 0.000 2.893 34 T HA 0.189 4.539 4.350 -0.001 0.000 0.337 34 T C -0.521 174.107 174.700 -0.120 0.000 1.587 34 T CA -0.655 61.411 62.100 -0.056 0.000 1.066 34 T CB 1.453 70.330 68.868 0.015 0.000 1.414 34 T HN -0.002 nan 8.240 nan 0.000 0.488 35 K N 1.158 121.406 120.400 -0.252 0.000 2.404 35 K HA 0.203 4.522 4.320 -0.001 0.000 0.194 35 K C 0.936 177.460 176.600 -0.126 0.000 1.023 35 K CA -0.061 55.932 56.287 -0.489 0.000 1.094 35 K CB 0.352 32.428 32.500 -0.707 0.000 0.841 35 K HN 0.512 nan 8.250 nan 0.000 0.523 36 S N 1.648 117.340 115.700 -0.012 0.000 2.580 36 S HA 0.146 4.616 4.470 -0.001 0.000 0.274 36 S C -1.711 172.991 174.600 0.172 0.000 1.329 36 S CA -1.330 56.911 58.200 0.069 0.000 1.036 36 S CB 0.824 64.057 63.200 0.054 0.000 0.919 36 S HN -0.078 nan 8.310 nan 0.000 0.515 37 P HA 0.087 nan 4.420 nan 0.000 0.241 37 P C 0.240 177.720 177.300 0.299 0.000 1.191 37 P CA 0.214 63.417 63.100 0.171 0.000 0.771 37 P CB -0.109 31.651 31.700 0.098 0.000 0.929 38 S N 0.375 116.219 115.700 0.240 0.000 2.474 38 S HA 0.162 4.631 4.470 -0.001 0.000 0.276 38 S C 1.056 175.690 174.600 0.057 0.000 1.227 38 S CA -0.677 57.615 58.200 0.154 0.000 1.050 38 S CB 0.041 63.280 63.200 0.064 0.000 0.939 38 S HN -0.100 nan 8.310 nan 0.000 0.490 39 L N 6.134 127.316 121.223 -0.069 0.000 2.217 39 L HA 0.051 4.390 4.340 -0.001 0.000 0.211 39 L C 1.907 178.610 176.870 -0.279 0.000 1.107 39 L CA 1.631 56.203 54.840 -0.446 0.000 0.783 39 L CB -0.508 41.357 42.059 -0.324 0.000 0.919 39 L HN 0.670 nan 8.230 nan 0.000 0.442 40 N N 0.259 118.883 118.700 -0.126 0.000 2.142 40 N HA -0.141 4.599 4.740 -0.001 0.000 0.186 40 N C 1.859 177.323 175.510 -0.078 0.000 1.023 40 N CA 1.434 54.434 53.050 -0.084 0.000 0.852 40 N CB -0.313 38.150 38.487 -0.040 0.000 0.998 40 N HN 0.515 nan 8.380 nan 0.000 0.424 41 A N 1.428 124.213 122.820 -0.060 0.000 1.883 41 A HA -0.074 4.246 4.320 -0.001 0.000 0.217 41 A C 2.437 179.990 177.584 -0.051 0.000 1.186 41 A CA 2.145 54.162 52.037 -0.033 0.000 0.624 41 A CB -0.907 18.097 19.000 0.007 0.000 0.822 41 A HN 0.331 nan 8.150 nan 0.000 0.444 42 A N -0.587 122.166 122.820 -0.113 0.000 1.908 42 A HA -0.196 4.124 4.320 -0.001 0.000 0.218 42 A C 2.129 179.648 177.584 -0.108 0.000 1.181 42 A CA 2.214 54.171 52.037 -0.134 0.000 0.627 42 A CB -0.464 18.301 19.000 -0.392 0.000 0.818 42 A HN 0.516 nan 8.150 nan 0.000 0.445 43 K N -0.493 119.826 120.400 -0.134 0.000 2.057 43 K HA -0.109 4.211 4.320 -0.001 0.000 0.207 43 K C 2.455 179.028 176.600 -0.044 0.000 1.049 43 K CA 1.390 57.626 56.287 -0.084 0.000 0.931 43 K CB -0.215 32.232 32.500 -0.089 0.000 0.714 43 K HN 0.454 nan 8.250 nan 0.000 0.440 44 S N 0.457 116.132 115.700 -0.041 0.000 2.348 44 S HA -0.149 4.320 4.470 -0.001 0.000 0.221 44 S C 1.699 176.292 174.600 -0.011 0.000 1.033 44 S CA 1.243 59.429 58.200 -0.023 0.000 1.010 44 S CB -0.227 62.960 63.200 -0.021 0.000 0.891 44 S HN 0.263 nan 8.310 nan 0.000 0.442 45 E N 0.842 121.038 120.200 -0.007 0.000 2.110 45 E HA -0.112 4.237 4.350 -0.001 0.000 0.193 45 E C 2.087 178.701 176.600 0.023 0.000 0.988 45 E CA 0.797 57.205 56.400 0.013 0.000 0.804 45 E CB -0.606 29.108 29.700 0.023 0.000 0.745 45 E HN 0.469 nan 8.360 nan 0.000 0.458 46 L N 2.044 123.275 121.223 0.013 0.000 2.046 46 L HA -0.173 4.167 4.340 -0.001 0.000 0.208 46 L C 1.508 178.379 176.870 0.003 0.000 1.077 46 L CA 1.917 56.768 54.840 0.018 0.000 0.747 46 L CB -0.540 41.524 42.059 0.008 0.000 0.896 46 L HN -0.089 nan 8.230 nan 0.000 0.432 47 D N -0.325 120.073 120.400 -0.003 0.000 2.144 47 D HA -0.238 4.401 4.640 -0.001 0.000 0.199 47 D C 2.098 178.395 176.300 -0.004 0.000 0.984 47 D CA 1.452 55.449 54.000 -0.005 0.000 0.834 47 D CB -0.106 40.689 40.800 -0.008 0.000 0.955 47 D HN 0.444 nan 8.370 nan 0.000 0.465 48 K N 0.879 121.278 120.400 -0.000 0.000 2.026 48 K HA -0.123 4.196 4.320 -0.001 0.000 0.208 48 K C 2.048 178.649 176.600 0.001 0.000 1.048 48 K CA 1.450 57.739 56.287 0.002 0.000 0.929 48 K CB -0.080 32.424 32.500 0.006 0.000 0.713 48 K HN 0.022 nan 8.250 nan 0.000 0.439 49 A N 1.151 123.972 122.820 0.002 0.000 1.902 49 A HA -0.123 4.196 4.320 -0.001 0.000 0.217 49 A C 2.006 179.569 177.584 -0.036 0.000 1.181 49 A CA 1.449 53.475 52.037 -0.018 0.000 0.623 49 A CB -0.391 18.585 19.000 -0.040 0.000 0.818 49 A HN 0.345 nan 8.150 nan 0.000 0.443 50 I N -1.686 118.867 120.570 -0.028 0.000 2.703 50 I HA 0.115 4.284 4.170 -0.001 0.000 0.259 50 I C 1.786 177.896 176.117 -0.013 0.000 1.151 50 I CA 1.364 62.650 61.300 -0.023 0.000 1.470 50 I CB -1.514 36.476 38.000 -0.018 0.000 1.112 50 I HN 0.545 nan 8.210 nan 0.000 0.437 51 G N 2.861 111.656 108.800 -0.009 0.000 2.142 51 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.225 51 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.225 51 G C 0.318 175.215 174.900 -0.004 0.000 1.015 51 G CA 0.407 45.504 45.100 -0.006 0.000 0.716 51 G HN 0.602 nan 8.290 nan 0.000 0.508 52 R N -2.159 118.338 120.500 -0.005 0.000 2.741 52 R HA 0.500 4.840 4.340 -0.001 0.000 0.274 52 R C -1.209 175.088 176.300 -0.004 0.000 1.029 52 R CA -1.008 55.090 56.100 -0.004 0.000 0.880 52 R CB 0.221 30.520 30.300 -0.003 0.000 1.264 52 R HN 0.037 nan 8.270 nan 0.000 0.465 53 N N 0.387 119.084 118.700 -0.004 0.000 2.415 53 N HA 0.089 4.828 4.740 -0.001 0.000 0.246 53 N C 0.537 176.044 175.510 -0.004 0.000 1.078 53 N CA 0.106 53.153 53.050 -0.005 0.000 0.942 53 N CB 1.369 39.853 38.487 -0.005 0.000 1.140 53 N HN 0.668 nan 8.380 nan 0.000 0.501 54 T N 0.182 114.733 114.554 -0.005 0.000 3.051 54 T HA 0.044 4.394 4.350 -0.001 0.000 0.255 54 T C 0.871 175.570 174.700 -0.002 0.000 1.085 54 T CA 0.053 62.152 62.100 -0.001 0.000 1.109 54 T CB -0.143 68.725 68.868 0.001 0.000 0.921 54 T HN 0.548 nan 8.240 nan 0.000 0.488 55 N N 0.929 119.625 118.700 -0.007 0.000 2.747 55 N HA -0.162 4.577 4.740 -0.001 0.000 0.249 55 N C 0.962 176.469 175.510 -0.006 0.000 1.107 55 N CA 1.440 54.485 53.050 -0.008 0.000 0.707 55 N CB -1.638 36.847 38.487 -0.003 0.000 1.054 55 N HN 1.134 nan 8.380 nan 0.000 0.555 56 G N -2.758 106.037 108.800 -0.009 0.000 2.168 56 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.263 56 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.263 56 G C -0.009 174.903 174.900 0.021 0.000 0.977 56 G CA 0.611 45.710 45.100 -0.003 0.000 0.659 56 G HN 0.946 nan 8.290 nan 0.000 0.533 57 V N 1.481 121.407 119.914 0.019 0.000 2.735 57 V HA 0.818 4.937 4.120 -0.001 0.000 0.310 57 V C 0.447 176.556 176.094 0.025 0.000 1.061 57 V CA -0.412 61.905 62.300 0.029 0.000 0.913 57 V CB 1.949 33.785 31.823 0.023 0.000 1.005 57 V HN 0.768 nan 8.190 nan 0.000 0.428 58 I N 0.674 121.263 120.570 0.032 0.000 3.042 58 I HA 0.889 5.059 4.170 -0.001 0.000 0.310 58 I C 0.135 176.267 176.117 0.025 0.000 1.117 58 I CA -0.572 60.744 61.300 0.027 0.000 1.003 58 I CB 2.623 40.642 38.000 0.030 0.000 1.228 58 I HN 0.672 nan 8.210 nan 0.000 0.443 59 T N -0.704 113.862 114.554 0.020 0.000 2.881 59 T HA 0.317 4.667 4.350 -0.001 0.000 0.278 59 T C 0.776 175.488 174.700 0.021 0.000 0.982 59 T CA -0.501 61.609 62.100 0.017 0.000 0.989 59 T CB 1.767 70.642 68.868 0.012 0.000 1.058 59 T HN 0.898 nan 8.240 nan 0.000 0.529 60 K N 0.119 120.529 120.400 0.017 0.000 2.032 60 K HA -0.177 4.142 4.320 -0.001 0.000 0.209 60 K C 1.455 178.071 176.600 0.026 0.000 1.048 60 K CA 1.969 58.267 56.287 0.019 0.000 0.927 60 K CB -0.360 32.146 32.500 0.010 0.000 0.712 60 K HN 0.618 nan 8.250 nan 0.000 0.441 61 D N 0.695 121.107 120.400 0.020 0.000 2.117 61 D HA -0.154 4.485 4.640 -0.001 0.000 0.197 61 D C 1.728 178.047 176.300 0.031 0.000 0.987 61 D CA 1.257 55.270 54.000 0.022 0.000 0.829 61 D CB -0.125 40.683 40.800 0.012 0.000 0.961 61 D HN 0.386 nan 8.370 nan 0.000 0.460 62 E N 0.510 120.725 120.200 0.025 0.000 2.077 62 E HA -0.099 4.250 4.350 -0.001 0.000 0.193 62 E C 2.119 178.742 176.600 0.039 0.000 0.989 62 E CA 0.940 57.353 56.400 0.023 0.000 0.800 62 E CB -0.063 29.644 29.700 0.013 0.000 0.746 62 E HN 0.206 nan 8.360 nan 0.000 0.452 63 A N 1.491 124.341 122.820 0.051 0.000 1.908 63 A HA -0.261 4.059 4.320 -0.001 0.000 0.218 63 A C 1.924 179.589 177.584 0.136 0.000 1.181 63 A CA 1.579 53.663 52.037 0.078 0.000 0.627 63 A CB -0.437 18.601 19.000 0.063 0.000 0.818 63 A HN 0.171 nan 8.150 nan 0.000 0.445 64 E N -0.642 119.636 120.200 0.129 0.000 2.153 64 E HA -0.196 4.154 4.350 -0.001 0.000 0.194 64 E C 2.084 178.806 176.600 0.204 0.000 0.988 64 E CA 1.301 57.822 56.400 0.203 0.000 0.811 64 E CB -0.093 29.683 29.700 0.127 0.000 0.746 64 E HN 0.662 nan 8.360 nan 0.000 0.466 65 K N 0.901 121.371 120.400 0.118 0.000 2.057 65 K HA -0.105 4.214 4.320 -0.001 0.000 0.206 65 K C 2.132 178.796 176.600 0.107 0.000 1.050 65 K CA 0.692 57.032 56.287 0.088 0.000 0.935 65 K CB 0.017 32.541 32.500 0.040 0.000 0.715 65 K HN 0.088 nan 8.250 nan 0.000 0.439 66 L N 0.382 121.660 121.223 0.092 0.000 2.042 66 L HA -0.197 4.142 4.340 -0.001 0.000 0.210 66 L C 2.444 179.470 176.870 0.259 0.000 1.076 66 L CA 1.077 55.948 54.840 0.051 0.000 0.749 66 L CB -0.490 41.501 42.059 -0.114 0.000 0.893 66 L HN 0.221 nan 8.230 nan 0.000 0.432 67 F N 1.328 121.379 119.950 0.169 0.000 2.075 67 F HA -0.231 4.296 4.527 -0.001 0.000 0.297 67 F C 2.498 178.485 175.800 0.310 0.000 1.113 67 F CA 1.542 59.709 58.000 0.278 0.000 1.218 67 F CB -0.564 38.584 39.000 0.247 0.000 0.984 67 F HN 0.108 nan 8.300 nan 0.000 0.472 68 N N 0.500 119.330 118.700 0.217 0.000 2.104 68 N HA -0.214 4.526 4.740 -0.001 0.000 0.190 68 N C 1.830 177.406 175.510 0.110 0.000 1.024 68 N CA 1.781 54.919 53.050 0.147 0.000 0.853 68 N CB -0.511 38.036 38.487 0.100 0.000 1.008 68 N HN 0.534 nan 8.380 nan 0.000 0.424 69 Q N 0.351 120.221 119.800 0.118 0.000 2.084 69 Q HA -0.120 4.219 4.340 -0.001 0.000 0.202 69 Q C 1.169 177.235 176.000 0.110 0.000 0.978 69 Q CA 1.123 56.983 55.803 0.094 0.000 0.844 69 Q CB -0.024 28.760 28.738 0.077 0.000 0.898 69 Q HN 0.320 nan 8.270 nan 0.000 0.426 70 D N -0.070 120.443 120.400 0.187 0.000 2.144 70 D HA -0.103 4.536 4.640 -0.001 0.000 0.200 70 D C 1.967 178.398 176.300 0.219 0.000 0.978 70 D CA 0.785 54.921 54.000 0.227 0.000 0.833 70 D CB -0.056 40.981 40.800 0.394 0.000 0.961 70 D HN 0.041 nan 8.370 nan 0.000 0.470 71 V N 1.203 121.174 119.914 0.095 0.000 2.307 71 V HA -0.207 3.913 4.120 -0.001 0.000 0.245 71 V C 2.212 178.274 176.094 -0.053 0.000 1.045 71 V CA 1.657 63.898 62.300 -0.099 0.000 1.024 71 V CB -0.373 31.095 31.823 -0.592 0.000 0.651 71 V HN 0.117 nan 8.190 nan 0.000 0.449 72 D N 0.399 120.789 120.400 -0.017 0.000 2.116 72 D HA -0.190 4.449 4.640 -0.001 0.000 0.193 72 D C 2.140 178.437 176.300 -0.005 0.000 0.998 72 D CA 1.900 55.901 54.000 0.001 0.000 0.836 72 D CB -0.063 40.757 40.800 0.033 0.000 0.951 72 D HN 0.396 nan 8.370 nan 0.000 0.449 73 A N 0.435 123.263 122.820 0.014 0.000 1.969 73 A HA 0.088 4.407 4.320 -0.001 0.000 0.218 73 A C 2.345 179.919 177.584 -0.016 0.000 1.169 73 A CA 1.998 54.035 52.037 0.000 0.000 0.635 73 A CB -0.620 18.386 19.000 0.010 0.000 0.810 73 A HN 0.300 nan 8.150 nan 0.000 0.445 74 A N -0.403 122.420 122.820 0.006 0.000 1.898 74 A HA 0.018 4.338 4.320 -0.001 0.000 0.216 74 A C 2.214 179.759 177.584 -0.064 0.000 1.181 74 A CA 1.719 53.756 52.037 0.001 0.000 0.620 74 A CB -0.907 18.152 19.000 0.098 0.000 0.819 74 A HN 0.351 nan 8.150 nan 0.000 0.442 75 V N 0.128 119.993 119.914 -0.082 0.000 2.261 75 V HA -0.300 3.819 4.120 -0.001 0.000 0.246 75 V C 2.636 178.628 176.094 -0.170 0.000 1.047 75 V CA 2.353 64.558 62.300 -0.157 0.000 1.015 75 V CB -0.874 30.882 31.823 -0.112 0.000 0.642 75 V HN 0.533 nan 8.190 nan 0.000 0.446 76 R N 0.148 120.589 120.500 -0.098 0.000 2.105 76 R HA -0.132 4.207 4.340 -0.001 0.000 0.239 76 R C 2.472 178.720 176.300 -0.088 0.000 1.135 76 R CA 1.500 57.551 56.100 -0.081 0.000 0.967 76 R CB -0.893 29.381 30.300 -0.044 0.000 0.861 76 R HN 0.613 nan 8.270 nan 0.000 0.442 77 G N 1.151 109.902 108.800 -0.082 0.000 2.418 77 G HA2 -0.238 3.722 3.960 -0.001 0.000 0.217 77 G HA3 -0.238 3.722 3.960 -0.001 0.000 0.217 77 G C 1.446 176.289 174.900 -0.095 0.000 1.158 77 G CA 0.639 45.694 45.100 -0.073 0.000 0.771 77 G HN 0.167 nan 8.290 nan 0.000 0.545 78 I N 0.453 120.935 120.570 -0.146 0.000 2.142 78 I HA -0.136 4.033 4.170 -0.001 0.000 0.240 78 I C 2.671 178.684 176.117 -0.173 0.000 1.078 78 I CA 0.805 61.994 61.300 -0.185 0.000 1.343 78 I CB -0.200 37.576 38.000 -0.373 0.000 1.046 78 I HN 0.116 nan 8.210 nan 0.000 0.405 79 L N 0.193 121.292 121.223 -0.208 0.000 2.191 79 L HA -0.168 4.171 4.340 -0.001 0.000 0.212 79 L C 2.429 179.257 176.870 -0.069 0.000 1.103 79 L CA 1.084 55.843 54.840 -0.135 0.000 0.769 79 L CB -0.620 41.363 42.059 -0.127 0.000 0.908 79 L HN 0.273 nan 8.230 nan 0.000 0.438 80 R N -0.437 120.024 120.500 -0.066 0.000 2.276 80 R HA 0.059 4.399 4.340 -0.001 0.000 0.196 80 R C 0.648 176.929 176.300 -0.032 0.000 0.961 80 R CA -0.001 56.074 56.100 -0.041 0.000 1.024 80 R CB -0.263 30.014 30.300 -0.038 0.000 0.940 80 R HN 0.272 nan 8.270 nan 0.000 0.480 81 N N 1.015 119.693 118.700 -0.036 0.000 2.422 81 N HA 0.126 4.865 4.740 -0.001 0.000 0.266 81 N C 0.429 175.933 175.510 -0.010 0.000 1.007 81 N CA 0.072 53.109 53.050 -0.022 0.000 0.941 81 N CB 1.775 40.246 38.487 -0.026 0.000 1.115 81 N HN -0.005 nan 8.380 nan 0.000 0.492 82 A N 4.642 127.459 122.820 -0.004 0.000 2.070 82 A HA -0.098 4.222 4.320 -0.001 0.000 0.220 82 A C 1.917 179.508 177.584 0.010 0.000 1.159 82 A CA 1.149 53.188 52.037 0.004 0.000 0.656 82 A CB -0.031 18.971 19.000 0.003 0.000 0.800 82 A HN 0.649 nan 8.150 nan 0.000 0.453 83 K N -0.603 119.803 120.400 0.010 0.000 2.186 83 K HA 0.163 4.483 4.320 -0.001 0.000 0.202 83 K C 1.753 178.367 176.600 0.025 0.000 1.052 83 K CA 0.668 56.965 56.287 0.016 0.000 0.965 83 K CB -0.235 32.274 32.500 0.016 0.000 0.746 83 K HN 0.538 nan 8.250 nan 0.000 0.457 84 L N 0.640 121.876 121.223 0.021 0.000 2.168 84 L HA -0.011 4.329 4.340 -0.001 0.000 0.203 84 L C 2.606 179.518 176.870 0.069 0.000 1.078 84 L CA 0.709 55.570 54.840 0.036 0.000 0.780 84 L CB -0.387 41.675 42.059 0.005 0.000 0.939 84 L HN 0.081 nan 8.230 nan 0.000 0.451 85 K N 0.705 121.130 120.400 0.042 0.000 2.034 85 K HA -0.204 4.115 4.320 -0.001 0.000 0.214 85 K C -0.569 176.104 176.600 0.122 0.000 1.051 85 K CA 2.010 58.339 56.287 0.070 0.000 0.931 85 K CB -0.880 31.636 32.500 0.028 0.000 0.715 85 K HN 0.166 nan 8.250 nan 0.000 0.446 86 P HA -0.121 nan 4.420 nan 0.000 0.218 86 P C 1.436 178.789 177.300 0.088 0.000 1.148 86 P CA 1.010 64.154 63.100 0.073 0.000 0.822 86 P CB 0.006 31.732 31.700 0.044 0.000 0.784 87 V N -1.249 118.725 119.914 0.100 0.000 2.323 87 V HA -0.235 3.884 4.120 -0.001 0.000 0.244 87 V C 2.473 178.653 176.094 0.144 0.000 1.041 87 V CA 1.573 63.935 62.300 0.104 0.000 1.025 87 V CB -1.531 30.343 31.823 0.086 0.000 0.656 87 V HN -0.008 nan 8.190 nan 0.000 0.451 88 Y N 1.529 121.861 120.300 0.054 0.000 2.181 88 Y HA -0.254 4.294 4.550 -0.002 0.000 0.288 88 Y C 2.311 178.245 175.900 0.056 0.000 1.146 88 Y CA 2.068 60.205 58.100 0.062 0.000 1.164 88 Y CB -0.269 38.216 38.460 0.042 0.000 0.982 88 Y HN 0.289 nan 8.280 nan 0.000 0.515 89 D N -0.745 119.774 120.400 0.199 0.000 2.218 89 D HA -0.153 4.486 4.640 -0.001 0.000 0.204 89 D C 2.367 178.682 176.300 0.025 0.000 0.976 89 D CA 1.517 55.580 54.000 0.105 0.000 0.853 89 D CB -0.374 40.500 40.800 0.123 0.000 0.939 89 D HN 0.491 nan 8.370 nan 0.000 0.481 90 S N -0.610 115.113 115.700 0.038 0.000 2.522 90 S HA 0.006 4.475 4.470 -0.001 0.000 0.227 90 S C 0.997 175.625 174.600 0.046 0.000 0.986 90 S CA -0.080 58.142 58.200 0.038 0.000 0.929 90 S CB -0.194 63.035 63.200 0.048 0.000 0.769 90 S HN 0.093 nan 8.310 nan 0.000 0.529 91 L N 2.960 124.184 121.223 0.001 0.000 2.421 91 L HA 0.358 4.697 4.340 -0.001 0.000 0.263 91 L C 0.574 177.399 176.870 -0.075 0.000 1.122 91 L CA -0.907 53.936 54.840 0.005 0.000 0.804 91 L CB 0.458 42.493 42.059 -0.041 0.000 1.150 91 L HN 0.375 nan 8.230 nan 0.000 0.457 92 D N 1.130 121.493 120.400 -0.062 0.000 2.377 92 D HA 0.091 4.731 4.640 -0.001 0.000 0.245 92 D C 0.762 176.965 176.300 -0.162 0.000 1.196 92 D CA -0.143 53.798 54.000 -0.098 0.000 0.962 92 D CB 1.398 42.138 40.800 -0.100 0.000 1.127 92 D HN 0.574 nan 8.370 nan 0.000 0.471 93 A N 0.894 123.635 122.820 -0.131 0.000 1.908 93 A HA -0.134 4.186 4.320 -0.001 0.000 0.218 93 A C 2.372 179.855 177.584 -0.168 0.000 1.181 93 A CA 1.640 53.606 52.037 -0.117 0.000 0.627 93 A CB -0.933 18.045 19.000 -0.036 0.000 0.818 93 A HN 0.454 nan 8.150 nan 0.000 0.445 94 V N -0.092 119.663 119.914 -0.264 0.000 2.295 94 V HA -0.274 3.845 4.120 -0.001 0.000 0.246 94 V C 2.615 178.387 176.094 -0.536 0.000 1.049 94 V CA 2.295 64.280 62.300 -0.525 0.000 1.024 94 V CB -0.840 30.544 31.823 -0.731 0.000 0.648 94 V HN 0.536 nan 8.190 nan 0.000 0.447 95 R N -0.334 119.920 120.500 -0.409 0.000 2.115 95 R HA -0.076 4.264 4.340 -0.001 0.000 0.230 95 R C 2.526 178.670 176.300 -0.259 0.000 1.111 95 R CA 1.110 57.001 56.100 -0.348 0.000 0.976 95 R CB -0.326 29.868 30.300 -0.177 0.000 0.870 95 R HN 0.465 nan 8.270 nan 0.000 0.445 96 R N 0.438 120.791 120.500 -0.247 0.000 2.105 96 R HA -0.108 4.231 4.340 -0.001 0.000 0.239 96 R C 2.332 178.598 176.300 -0.056 0.000 1.135 96 R CA 1.437 57.390 56.100 -0.245 0.000 0.967 96 R CB -0.374 29.629 30.300 -0.495 0.000 0.861 96 R HN 0.212 nan 8.270 nan 0.000 0.442 97 A N 1.128 123.877 122.820 -0.117 0.000 1.908 97 A HA -0.154 4.166 4.320 -0.001 0.000 0.218 97 A C 2.352 179.847 177.584 -0.148 0.000 1.181 97 A CA 1.774 53.776 52.037 -0.057 0.000 0.627 97 A CB -0.650 18.415 19.000 0.107 0.000 0.818 97 A HN 0.416 nan 8.150 nan 0.000 0.445 98 A N -0.317 122.284 122.820 -0.366 0.000 1.930 98 A HA 0.202 4.522 4.320 -0.001 0.000 0.217 98 A C 2.467 179.856 177.584 -0.326 0.000 1.175 98 A CA 1.935 53.636 52.037 -0.559 0.000 0.627 98 A CB -0.882 17.282 19.000 -1.393 0.000 0.815 98 A HN 1.028 nan 8.150 nan 0.000 0.443 99 A N -0.038 122.720 122.820 -0.103 0.000 1.930 99 A HA -0.021 4.298 4.320 -0.001 0.000 0.217 99 A C 2.076 179.737 177.584 0.127 0.000 1.175 99 A CA 1.377 53.551 52.037 0.229 0.000 0.627 99 A CB -0.566 18.659 19.000 0.375 0.000 0.815 99 A HN 0.490 nan 8.150 nan 0.000 0.443 100 I N 0.028 120.660 120.570 0.103 0.000 2.226 100 I HA -0.269 3.900 4.170 -0.001 0.000 0.245 100 I C 2.514 178.665 176.117 0.057 0.000 1.100 100 I CA 1.340 62.679 61.300 0.064 0.000 1.374 100 I CB -0.488 37.530 38.000 0.030 0.000 1.057 100 I HN 0.408 nan 8.210 nan 0.000 0.413 101 N N 1.474 120.186 118.700 0.020 0.000 2.036 101 N HA -0.226 4.513 4.740 -0.001 0.000 0.195 101 N C 1.965 177.550 175.510 0.125 0.000 1.037 101 N CA 1.944 55.029 53.050 0.058 0.000 0.855 101 N CB -0.157 38.357 38.487 0.046 0.000 1.033 101 N HN 0.281 nan 8.380 nan 0.000 0.423 102 M N -0.010 119.622 119.600 0.053 0.000 2.108 102 M HA -0.154 4.325 4.480 -0.001 0.000 0.261 102 M C 2.245 178.502 176.300 -0.072 0.000 1.066 102 M CA 1.194 56.442 55.300 -0.086 0.000 1.107 102 M CB -0.231 32.202 32.600 -0.277 0.000 1.356 102 M HN -0.031 nan 8.290 nan 0.000 0.406 103 V N -0.229 119.680 119.914 -0.009 0.000 2.343 103 V HA -0.270 3.849 4.120 -0.001 0.000 0.247 103 V C 2.100 178.238 176.094 0.072 0.000 1.051 103 V CA 1.884 64.183 62.300 -0.001 0.000 1.036 103 V CB -0.773 31.046 31.823 -0.007 0.000 0.654 103 V HN 0.372 nan 8.190 nan 0.000 0.451 104 F N 0.520 120.457 119.950 -0.022 0.000 2.134 104 F HA -0.230 4.296 4.527 -0.002 0.000 0.299 104 F C 2.596 178.415 175.800 0.032 0.000 1.097 104 F CA 2.321 60.329 58.000 0.014 0.000 1.264 104 F CB -0.144 38.884 39.000 0.047 0.000 1.001 104 F HN 0.126 nan 8.300 nan 0.000 0.479 105 Q N 0.181 120.158 119.800 0.294 0.000 2.046 105 Q HA -0.198 4.141 4.340 -0.001 0.000 0.200 105 Q C 1.959 178.002 176.000 0.072 0.000 0.975 105 Q CA 2.066 57.997 55.803 0.212 0.000 0.836 105 Q CB -0.117 28.788 28.738 0.277 0.000 0.896 105 Q HN 0.620 nan 8.270 nan 0.000 0.428 106 M N -2.285 117.316 119.600 0.002 0.000 2.306 106 M HA 0.395 4.874 4.480 -0.001 0.000 0.292 106 M C 0.303 176.580 176.300 -0.038 0.000 1.018 106 M CA 0.505 55.794 55.300 -0.019 0.000 1.007 106 M CB 1.422 33.984 32.600 -0.063 0.000 1.510 106 M HN 0.131 nan 8.290 nan 0.000 0.537 107 G N 2.542 111.309 108.800 -0.055 0.000 2.733 107 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.686 107 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.686 107 G C 0.027 174.894 174.900 -0.056 0.000 1.373 107 G CA 0.120 45.185 45.100 -0.058 0.000 0.838 107 G HN 0.726 nan 8.290 nan 0.000 0.588 108 E N -0.260 119.910 120.200 -0.049 0.000 2.110 108 E HA -0.144 4.206 4.350 -0.001 0.000 0.193 108 E C 2.215 178.798 176.600 -0.028 0.000 0.988 108 E CA 2.005 58.379 56.400 -0.044 0.000 0.804 108 E CB -0.332 29.342 29.700 -0.044 0.000 0.745 108 E HN 0.561 nan 8.360 nan 0.000 0.458 109 T N 0.397 114.940 114.554 -0.019 0.000 2.674 109 T HA -0.105 4.244 4.350 -0.001 0.000 0.265 109 T C 1.736 176.449 174.700 0.023 0.000 1.039 109 T CA 1.587 63.687 62.100 0.000 0.000 1.150 109 T CB -0.756 68.111 68.868 -0.002 0.000 0.864 109 T HN 0.493 nan 8.240 nan 0.000 0.427 110 G N 0.922 109.733 108.800 0.019 0.000 2.459 110 G HA2 -0.200 3.759 3.960 -0.001 0.000 0.217 110 G HA3 -0.200 3.759 3.960 -0.001 0.000 0.217 110 G C 1.702 176.654 174.900 0.087 0.000 1.183 110 G CA 1.137 46.274 45.100 0.062 0.000 0.776 110 G HN 0.451 nan 8.290 nan 0.000 0.552 111 V N 1.555 121.436 119.914 -0.056 0.000 2.427 111 V HA -0.067 4.053 4.120 -0.001 0.000 0.248 111 V C 3.298 179.393 176.094 0.002 0.000 1.051 111 V CA 1.755 63.952 62.300 -0.171 0.000 1.048 111 V CB -0.825 30.858 31.823 -0.233 0.000 0.666 111 V HN 0.476 nan 8.190 nan 0.000 0.456 112 A N 0.752 123.585 122.820 0.023 0.000 2.076 112 A HA -0.099 4.221 4.320 -0.001 0.000 0.220 112 A C 2.201 179.848 177.584 0.106 0.000 1.160 112 A CA 1.634 53.699 52.037 0.047 0.000 0.653 112 A CB -0.906 18.107 19.000 0.021 0.000 0.801 112 A HN 0.573 nan 8.150 nan 0.000 0.455 113 G N -2.268 106.634 108.800 0.170 0.000 2.848 113 G HA2 0.169 4.128 3.960 -0.001 0.000 0.208 113 G HA3 0.169 4.128 3.960 -0.001 0.000 0.208 113 G C 0.212 175.216 174.900 0.174 0.000 1.152 113 G CA -0.053 45.139 45.100 0.154 0.000 0.789 113 G HN 0.350 nan 8.290 nan 0.000 0.531 114 F N 1.773 121.702 119.950 -0.034 0.000 2.894 114 F HA 0.251 4.777 4.527 -0.002 0.000 0.310 114 F C 1.935 177.715 175.800 -0.034 0.000 1.204 114 F CA -0.707 57.273 58.000 -0.033 0.000 1.290 114 F CB -0.230 38.735 39.000 -0.059 0.000 1.317 114 F HN -0.058 nan 8.300 nan 0.000 0.545 115 T N -0.496 114.114 114.554 0.092 0.000 2.592 115 T HA -0.295 4.055 4.350 -0.001 0.000 0.267 115 T C 2.027 176.745 174.700 0.030 0.000 1.060 115 T CA 2.035 64.163 62.100 0.046 0.000 1.167 115 T CB -0.106 68.771 68.868 0.015 0.000 0.863 115 T HN 0.337 nan 8.240 nan 0.000 0.431 116 N N 0.959 119.667 118.700 0.013 0.000 2.120 116 N HA -0.046 4.694 4.740 -0.001 0.000 0.188 116 N C 2.230 177.746 175.510 0.010 0.000 1.024 116 N CA 1.209 54.259 53.050 0.000 0.000 0.852 116 N CB -0.614 37.863 38.487 -0.016 0.000 1.003 116 N HN 0.311 nan 8.380 nan 0.000 0.424 117 S N 1.365 117.094 115.700 0.048 0.000 2.368 117 S HA 0.026 4.496 4.470 -0.001 0.000 0.225 117 S C 2.183 176.777 174.600 -0.010 0.000 1.030 117 S CA 0.576 58.804 58.200 0.048 0.000 0.999 117 S CB -0.274 63.022 63.200 0.159 0.000 0.844 117 S HN 0.235 nan 8.310 nan 0.000 0.459 118 L N 1.025 122.257 121.223 0.016 0.000 2.012 118 L HA -0.152 4.187 4.340 -0.001 0.000 0.210 118 L C 2.751 179.608 176.870 -0.021 0.000 1.073 118 L CA 1.532 56.366 54.840 -0.010 0.000 0.748 118 L CB -0.465 41.606 42.059 0.020 0.000 0.891 118 L HN 0.265 nan 8.230 nan 0.000 0.431 119 R N 0.068 120.557 120.500 -0.018 0.000 2.092 119 R HA -0.154 4.186 4.340 -0.001 0.000 0.231 119 R C 2.332 178.593 176.300 -0.064 0.000 1.119 119 R CA 1.353 57.433 56.100 -0.033 0.000 0.970 119 R CB -0.117 30.167 30.300 -0.026 0.000 0.864 119 R HN 0.269 nan 8.270 nan 0.000 0.440 120 M N 0.355 119.914 119.600 -0.067 0.000 2.086 120 M HA -0.173 4.306 4.480 -0.001 0.000 0.261 120 M C 2.187 178.395 176.300 -0.153 0.000 1.067 120 M CA 1.621 56.858 55.300 -0.105 0.000 1.116 120 M CB -0.184 32.373 32.600 -0.071 0.000 1.348 120 M HN 0.183 nan 8.290 nan 0.000 0.407 121 L N -0.446 120.721 121.223 -0.094 0.000 2.046 121 L HA -0.262 4.077 4.340 -0.001 0.000 0.208 121 L C 2.627 179.442 176.870 -0.091 0.000 1.077 121 L CA 1.511 56.327 54.840 -0.041 0.000 0.747 121 L CB -0.718 41.337 42.059 -0.008 0.000 0.896 121 L HN 0.394 nan 8.230 nan 0.000 0.432 122 Q N 0.021 119.782 119.800 -0.064 0.000 2.135 122 Q HA -0.260 4.080 4.340 -0.001 0.000 0.204 122 Q C 2.043 177.967 176.000 -0.127 0.000 0.981 122 Q CA 1.623 57.394 55.803 -0.052 0.000 0.856 122 Q CB 0.059 28.779 28.738 -0.029 0.000 0.902 122 Q HN 0.524 nan 8.270 nan 0.000 0.425 123 Q N -0.242 119.451 119.800 -0.179 0.000 2.444 123 Q HA 0.003 4.342 4.340 -0.001 0.000 0.206 123 Q C -0.413 175.348 176.000 -0.398 0.000 0.948 123 Q CA 0.363 56.033 55.803 -0.221 0.000 0.946 123 Q CB 0.423 29.052 28.738 -0.182 0.000 1.027 123 Q HN 0.225 nan 8.270 nan 0.000 0.513 124 K N -0.039 119.931 120.400 -0.716 0.000 3.230 124 K HA -0.193 4.126 4.320 -0.001 0.000 0.285 124 K C -0.650 175.113 176.600 -1.394 0.000 1.196 124 K CA 0.546 55.929 56.287 -1.507 0.000 0.838 124 K CB -1.475 30.506 32.500 -0.865 0.000 1.262 124 K HN 0.254 nan 8.250 nan 0.000 0.492 125 R N 0.459 120.465 120.500 -0.822 0.000 3.171 125 R HA 0.111 4.451 4.340 -0.001 0.000 0.241 125 R C 0.761 176.911 176.300 -0.249 0.000 1.421 125 R CA -0.324 55.511 56.100 -0.441 0.000 1.444 125 R CB -0.217 29.936 30.300 -0.245 0.000 1.247 125 R HN 0.267 nan 8.270 nan 0.000 0.636 126 W N 0.795 122.097 121.300 0.004 0.000 2.333 126 W HA -0.208 4.453 4.660 0.000 0.000 0.316 126 W C 1.335 177.867 176.519 0.022 0.000 1.215 126 W CA 0.444 57.799 57.345 0.018 0.000 1.278 126 W CB -0.073 29.407 29.460 0.032 0.000 1.154 126 W HN 0.364 nan 8.180 nan 0.000 0.486 127 D N 0.187 120.727 120.400 0.235 0.000 2.144 127 D HA -0.152 4.487 4.640 -0.001 0.000 0.199 127 D C 1.767 178.120 176.300 0.088 0.000 0.984 127 D CA 1.531 55.615 54.000 0.141 0.000 0.834 127 D CB -0.480 40.379 40.800 0.098 0.000 0.955 127 D HN 0.293 nan 8.370 nan 0.000 0.465 128 E N 0.412 120.643 120.200 0.052 0.000 2.106 128 E HA -0.057 4.293 4.350 -0.001 0.000 0.192 128 E C 2.082 178.701 176.600 0.032 0.000 0.984 128 E CA 1.017 57.429 56.400 0.020 0.000 0.806 128 E CB -0.064 29.627 29.700 -0.016 0.000 0.750 128 E HN 0.207 nan 8.360 nan 0.000 0.458 129 A N 1.347 124.197 122.820 0.050 0.000 1.933 129 A HA -0.108 4.212 4.320 -0.001 0.000 0.218 129 A C 2.377 180.012 177.584 0.086 0.000 1.175 129 A CA 1.606 53.674 52.037 0.052 0.000 0.628 129 A CB -0.678 18.359 19.000 0.062 0.000 0.814 129 A HN 0.293 nan 8.150 nan 0.000 0.444 130 A N -0.646 122.247 122.820 0.123 0.000 1.933 130 A HA -0.002 4.317 4.320 -0.001 0.000 0.218 130 A C 2.229 179.860 177.584 0.078 0.000 1.175 130 A CA 1.791 53.910 52.037 0.137 0.000 0.628 130 A CB -0.831 18.258 19.000 0.147 0.000 0.814 130 A HN 0.367 nan 8.150 nan 0.000 0.444 131 V N 0.979 120.920 119.914 0.045 0.000 2.358 131 V HA -0.229 3.890 4.120 -0.001 0.000 0.246 131 V C 2.501 178.590 176.094 -0.008 0.000 1.047 131 V CA 2.041 64.339 62.300 -0.003 0.000 1.035 131 V CB -0.845 30.975 31.823 -0.004 0.000 0.658 131 V HN 0.747 nan 8.190 nan 0.000 0.452 132 N N 0.255 118.968 118.700 0.022 0.000 2.166 132 N HA -0.130 4.610 4.740 -0.001 0.000 0.186 132 N C 1.889 177.448 175.510 0.082 0.000 1.019 132 N CA 1.366 54.431 53.050 0.026 0.000 0.856 132 N CB -0.069 38.433 38.487 0.026 0.000 0.993 132 N HN 0.424 nan 8.380 nan 0.000 0.426 133 L N 0.742 122.063 121.223 0.164 0.000 2.131 133 L HA -0.104 4.236 4.340 -0.001 0.000 0.210 133 L C 2.419 179.503 176.870 0.357 0.000 1.092 133 L CA 1.110 56.173 54.840 0.372 0.000 0.759 133 L CB -0.331 41.999 42.059 0.453 0.000 0.903 133 L HN 0.178 nan 8.230 nan 0.000 0.435 134 A N -0.537 122.316 122.820 0.054 0.000 2.167 134 A HA -0.079 4.240 4.320 -0.001 0.000 0.214 134 A C 1.292 178.711 177.584 -0.274 0.000 1.151 134 A CA 0.534 52.367 52.037 -0.340 0.000 0.735 134 A CB -0.229 18.308 19.000 -0.771 0.000 0.802 134 A HN 0.236 nan 8.150 nan 0.000 0.467 135 K N 1.825 122.176 120.400 -0.082 0.000 2.480 135 K HA 0.230 4.549 4.320 -0.001 0.000 0.241 135 K C -0.529 176.082 176.600 0.018 0.000 1.261 135 K CA 0.251 56.510 56.287 -0.048 0.000 1.193 135 K CB -0.173 32.298 32.500 -0.050 0.000 1.598 135 K HN 0.506 nan 8.250 nan 0.000 0.278 136 S N -1.392 114.380 115.700 0.120 0.000 2.565 136 S HA 0.275 4.745 4.470 -0.001 0.000 0.269 136 S C 0.522 175.278 174.600 0.260 0.000 1.153 136 S CA -1.196 57.111 58.200 0.179 0.000 0.835 136 S CB 1.842 65.263 63.200 0.369 0.000 1.122 136 S HN 0.456 nan 8.310 nan 0.000 0.462 137 R N -0.044 120.589 120.500 0.221 0.000 2.091 137 R HA -0.132 4.207 4.340 -0.001 0.000 0.238 137 R C 1.897 178.384 176.300 0.312 0.000 1.136 137 R CA 2.140 58.370 56.100 0.217 0.000 0.959 137 R CB -0.558 29.844 30.300 0.170 0.000 0.856 137 R HN 0.792 nan 8.270 nan 0.000 0.437 138 W N 0.758 122.186 121.300 0.213 0.000 2.302 138 W HA -0.331 4.329 4.660 0.000 0.000 0.320 138 W C 1.930 178.570 176.519 0.202 0.000 1.241 138 W CA 2.086 59.569 57.345 0.230 0.000 1.264 138 W CB -0.982 28.690 29.460 0.353 0.000 1.154 138 W HN 0.254 nan 8.180 nan 0.000 0.483 139 Y N 1.493 121.823 120.300 0.050 0.000 2.200 139 Y HA -0.175 4.374 4.550 -0.001 0.000 0.290 139 Y C 2.096 177.920 175.900 -0.127 0.000 1.137 139 Y CA 2.650 60.590 58.100 -0.266 0.000 1.163 139 Y CB -0.957 37.435 38.460 -0.114 0.000 0.988 139 Y HN 0.009 nan 8.280 nan 0.000 0.518 140 N N -0.516 118.268 118.700 0.139 0.000 2.331 140 N HA -0.148 4.592 4.740 -0.001 0.000 0.180 140 N C 1.604 177.078 175.510 -0.060 0.000 1.019 140 N CA 1.086 54.158 53.050 0.037 0.000 0.881 140 N CB -0.035 38.525 38.487 0.122 0.000 0.972 140 N HN 0.344 nan 8.380 nan 0.000 0.435 141 Q N -0.461 119.325 119.800 -0.023 0.000 2.123 141 Q HA 0.059 4.398 4.340 -0.001 0.000 0.196 141 Q C 0.477 176.427 176.000 -0.083 0.000 0.958 141 Q CA 1.099 56.889 55.803 -0.021 0.000 0.841 141 Q CB -0.081 28.689 28.738 0.054 0.000 0.915 141 Q HN 0.425 nan 8.270 nan 0.000 0.455 142 T N -1.979 112.479 114.554 -0.161 0.000 3.410 142 T HA 0.303 4.652 4.350 -0.001 0.000 0.328 142 T C -2.345 172.124 174.700 -0.384 0.000 1.567 142 T CA -1.554 60.431 62.100 -0.191 0.000 1.626 142 T CB 1.412 70.236 68.868 -0.072 0.000 0.939 142 T HN -0.106 nan 8.240 nan 0.000 0.656 143 P HA -0.077 nan 4.420 nan 0.000 0.216 143 P C 1.237 178.261 177.300 -0.459 0.000 1.153 143 P CA 1.076 63.757 63.100 -0.699 0.000 0.848 143 P CB 0.202 31.537 31.700 -0.609 0.000 0.787 144 N N -0.191 118.342 118.700 -0.278 0.000 2.120 144 N HA -0.140 4.600 4.740 -0.001 0.000 0.188 144 N C 1.989 177.391 175.510 -0.181 0.000 1.024 144 N CA 0.919 53.850 53.050 -0.197 0.000 0.852 144 N CB -0.779 37.627 38.487 -0.135 0.000 1.003 144 N HN 0.180 nan 8.380 nan 0.000 0.424 145 R N 0.852 121.255 120.500 -0.161 0.000 2.066 145 R HA 0.014 4.353 4.340 -0.001 0.000 0.232 145 R C 1.994 178.228 176.300 -0.110 0.000 1.131 145 R CA 1.287 57.342 56.100 -0.075 0.000 0.955 145 R CB -0.243 30.069 30.300 0.019 0.000 0.851 145 R HN 0.169 nan 8.270 nan 0.000 0.432 146 A N 1.453 124.053 122.820 -0.367 0.000 1.917 146 A HA -0.210 4.109 4.320 -0.001 0.000 0.219 146 A C 2.031 179.466 177.584 -0.248 0.000 1.182 146 A CA 1.730 53.342 52.037 -0.708 0.000 0.633 146 A CB -0.389 17.721 19.000 -1.482 0.000 0.819 146 A HN 0.352 nan 8.150 nan 0.000 0.448 147 K N -0.831 119.463 120.400 -0.176 0.000 2.057 147 K HA -0.124 4.195 4.320 -0.001 0.000 0.207 147 K C 2.357 178.953 176.600 -0.007 0.000 1.049 147 K CA 1.418 57.691 56.287 -0.024 0.000 0.931 147 K CB -0.194 32.281 32.500 -0.043 0.000 0.714 147 K HN 0.413 nan 8.250 nan 0.000 0.440 148 R N 0.383 120.842 120.500 -0.068 0.000 2.073 148 R HA -0.111 4.228 4.340 -0.001 0.000 0.234 148 R C 2.307 178.664 176.300 0.096 0.000 1.134 148 R CA 1.348 57.380 56.100 -0.112 0.000 0.952 148 R CB -0.385 29.677 30.300 -0.397 0.000 0.850 148 R HN 0.021 nan 8.270 nan 0.000 0.433 149 V N 1.219 121.255 119.914 0.203 0.000 2.379 149 V HA -0.201 3.919 4.120 -0.001 0.000 0.245 149 V C 2.253 178.510 176.094 0.272 0.000 1.044 149 V CA 1.518 63.977 62.300 0.265 0.000 1.036 149 V CB -0.352 31.737 31.823 0.443 0.000 0.664 149 V HN 0.276 nan 8.190 nan 0.000 0.453 150 I N 0.113 120.895 120.570 0.352 0.000 2.163 150 I HA -0.267 3.902 4.170 -0.001 0.000 0.243 150 I C 2.544 178.811 176.117 0.250 0.000 1.085 150 I CA 1.942 63.475 61.300 0.389 0.000 1.347 150 I CB -0.605 37.573 38.000 0.297 0.000 1.044 150 I HN 0.301 nan 8.210 nan 0.000 0.408 151 T N -0.083 114.555 114.554 0.139 0.000 2.833 151 T HA -0.154 4.195 4.350 -0.001 0.000 0.269 151 T C 1.864 176.578 174.700 0.025 0.000 1.054 151 T CA 1.857 64.003 62.100 0.076 0.000 1.135 151 T CB -0.256 68.635 68.868 0.038 0.000 0.869 151 T HN 0.388 nan 8.240 nan 0.000 0.466 152 T N 1.484 116.042 114.554 0.007 0.000 2.708 152 T HA -0.025 4.324 4.350 -0.001 0.000 0.266 152 T C 1.502 176.069 174.700 -0.222 0.000 1.037 152 T CA 0.982 62.993 62.100 -0.149 0.000 1.146 152 T CB -0.419 68.353 68.868 -0.159 0.000 0.865 152 T HN 0.280 nan 8.240 nan 0.000 0.435 153 F N 1.226 121.121 119.950 -0.092 0.000 2.234 153 F HA 0.136 4.663 4.527 -0.000 0.000 0.299 153 F C 2.502 178.160 175.800 -0.237 0.000 1.087 153 F CA 0.430 58.340 58.000 -0.150 0.000 1.340 153 F CB -0.344 38.681 39.000 0.041 0.000 1.031 153 F HN -0.019 nan 8.300 nan 0.000 0.500 154 R N -0.132 120.429 120.500 0.103 0.000 2.066 154 R HA -0.135 4.204 4.340 -0.001 0.000 0.232 154 R C 2.098 178.313 176.300 -0.143 0.000 1.131 154 R CA 2.072 58.206 56.100 0.056 0.000 0.955 154 R CB -0.375 29.988 30.300 0.105 0.000 0.851 154 R HN 0.385 nan 8.270 nan 0.000 0.432 155 T N -4.510 109.939 114.554 -0.176 0.000 3.014 155 T HA 0.194 4.544 4.350 -0.001 0.000 0.250 155 T C 1.240 175.745 174.700 -0.326 0.000 1.060 155 T CA 0.505 62.479 62.100 -0.209 0.000 1.040 155 T CB 0.786 69.584 68.868 -0.118 0.000 0.971 155 T HN 0.387 nan 8.240 nan 0.000 0.497 156 G N 1.863 110.411 108.800 -0.419 0.000 2.160 156 G HA2 -0.224 3.736 3.960 -0.001 0.000 0.251 156 G HA3 -0.224 3.736 3.960 -0.001 0.000 0.251 156 G C 0.232 174.892 174.900 -0.401 0.000 1.008 156 G CA 0.787 45.611 45.100 -0.460 0.000 0.724 156 G HN 1.225 nan 8.290 nan 0.000 0.514 157 T N -4.744 109.603 114.554 -0.344 0.000 2.858 157 T HA 0.594 4.944 4.350 -0.001 0.000 0.285 157 T C 0.364 174.876 174.700 -0.313 0.000 1.052 157 T CA -0.507 61.420 62.100 -0.287 0.000 1.009 157 T CB 1.336 70.145 68.868 -0.098 0.000 1.241 157 T HN 0.287 nan 8.240 nan 0.000 0.542 158 W N 0.281 121.579 121.300 -0.003 0.000 3.325 158 W HA 0.256 4.916 4.660 -0.000 0.000 0.370 158 W C 0.840 177.418 176.519 0.098 0.000 1.169 158 W CA -0.587 56.791 57.345 0.056 0.000 1.874 158 W CB 0.091 29.567 29.460 0.026 0.000 1.076 158 W HN 0.720 nan 8.180 nan 0.000 0.684 159 D N 0.836 121.362 120.400 0.209 0.000 2.190 159 D HA -0.225 4.414 4.640 -0.001 0.000 0.200 159 D C 2.196 178.565 176.300 0.116 0.000 0.992 159 D CA 1.697 55.780 54.000 0.139 0.000 0.854 159 D CB -0.499 40.340 40.800 0.065 0.000 0.936 159 D HN 0.220 nan 8.370 nan 0.000 0.462 160 A N -0.491 122.396 122.820 0.112 0.000 2.121 160 A HA -0.139 4.180 4.320 -0.001 0.000 0.218 160 A C 1.349 178.834 177.584 -0.165 0.000 1.154 160 A CA 0.786 52.791 52.037 -0.054 0.000 0.679 160 A CB -0.531 18.396 19.000 -0.121 0.000 0.795 160 A HN 0.266 nan 8.150 nan 0.000 0.458 161 Y N 0.444 120.817 120.300 0.121 0.000 2.458 161 Y HA 0.154 4.704 4.550 -0.001 0.000 0.256 161 Y C 1.059 176.986 175.900 0.045 0.000 1.159 161 Y CA -0.039 58.115 58.100 0.091 0.000 1.261 161 Y CB 0.270 38.805 38.460 0.125 0.000 1.119 161 Y HN 0.315 nan 8.280 nan 0.000 0.524 162 K N 0.000 120.484 120.400 0.140 0.000 2.780 162 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 162 K CA 0.000 56.336 56.287 0.081 0.000 0.838 162 K CB 0.000 32.548 32.500 0.080 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543