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 1qt8_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYHIGIG 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 0.000 175.748 176.300 -0.920 0.000 1.140 1 M CA 0.000 54.795 55.300 -0.841 0.000 0.988 1 M CB 0.000 31.815 32.600 -1.309 0.000 1.302 2 N N 2.242 120.511 118.700 -0.718 0.000 2.853 2 N HA 0.512 5.252 4.740 -0.001 0.000 0.258 2 N C -0.027 175.308 175.510 -0.291 0.000 1.444 2 N CA -0.641 52.181 53.050 -0.380 0.000 0.837 2 N CB 0.416 38.849 38.487 -0.089 0.000 1.489 2 N HN 0.681 nan 8.380 nan 0.000 0.529 3 I N -0.389 120.117 120.570 -0.108 0.000 2.248 3 I HA -0.081 4.089 4.170 -0.001 0.000 0.248 3 I C 1.106 177.057 176.117 -0.278 0.000 1.107 3 I CA 1.557 62.745 61.300 -0.188 0.000 1.373 3 I CB -0.400 37.463 38.000 -0.228 0.000 1.055 3 I HN 0.609 nan 8.210 nan 0.000 0.418 4 F N 0.802 120.681 119.950 -0.118 0.000 2.146 4 F HA -0.136 4.391 4.527 -0.000 0.000 0.298 4 F C 2.511 178.359 175.800 0.080 0.000 1.096 4 F CA 1.709 59.693 58.000 -0.027 0.000 1.275 4 F CB -0.603 38.348 39.000 -0.081 0.000 1.008 4 F HN 0.091 nan 8.300 nan 0.000 0.480 5 E N -0.107 120.160 120.200 0.112 0.000 2.077 5 E HA -0.265 4.085 4.350 -0.001 0.000 0.193 5 E C 2.241 178.792 176.600 -0.083 0.000 0.989 5 E CA 1.276 57.672 56.400 -0.006 0.000 0.800 5 E CB -0.282 29.333 29.700 -0.141 0.000 0.746 5 E HN 0.402 nan 8.360 nan 0.000 0.452 6 M N 0.680 120.147 119.600 -0.221 0.000 2.065 6 M HA -0.217 4.262 4.480 -0.001 0.000 0.259 6 M C 2.168 178.380 176.300 -0.146 0.000 1.069 6 M CA 1.595 56.694 55.300 -0.335 0.000 1.110 6 M CB -0.055 32.303 32.600 -0.402 0.000 1.328 6 M HN 0.134 nan 8.290 nan 0.000 0.405 7 L N -0.488 120.672 121.223 -0.105 0.000 2.217 7 L HA -0.167 4.173 4.340 -0.001 0.000 0.211 7 L C 2.530 179.338 176.870 -0.102 0.000 1.107 7 L CA 0.798 55.567 54.840 -0.120 0.000 0.783 7 L CB -0.485 41.434 42.059 -0.234 0.000 0.919 7 L HN 0.337 nan 8.230 nan 0.000 0.442 8 R N 0.838 121.319 120.500 -0.032 0.000 2.115 8 R HA -0.130 4.209 4.340 -0.001 0.000 0.230 8 R C 1.968 178.235 176.300 -0.056 0.000 1.111 8 R CA 1.506 57.538 56.100 -0.114 0.000 0.976 8 R CB -0.406 29.881 30.300 -0.022 0.000 0.870 8 R HN 0.267 nan 8.270 nan 0.000 0.445 9 I N 0.495 121.070 120.570 0.008 0.000 2.202 9 I HA -0.224 3.945 4.170 -0.001 0.000 0.242 9 I C 1.463 177.622 176.117 0.069 0.000 1.091 9 I CA 1.530 62.868 61.300 0.064 0.000 1.368 9 I CB -0.301 37.801 38.000 0.171 0.000 1.058 9 I HN 0.182 nan 8.210 nan 0.000 0.410 10 D N 0.371 120.832 120.400 0.101 0.000 2.219 10 D HA -0.126 4.514 4.640 -0.001 0.000 0.205 10 D C 2.044 178.373 176.300 0.047 0.000 0.970 10 D CA 1.038 55.099 54.000 0.101 0.000 0.851 10 D CB -0.025 40.868 40.800 0.155 0.000 0.943 10 D HN 0.361 nan 8.370 nan 0.000 0.488 11 E N -0.146 120.057 120.200 0.005 0.000 2.340 11 E HA 0.224 4.574 4.350 -0.001 0.000 0.198 11 E C 1.405 177.981 176.600 -0.040 0.000 0.961 11 E CA 0.517 56.925 56.400 0.013 0.000 0.905 11 E CB 0.810 30.529 29.700 0.032 0.000 0.884 11 E HN 0.186 nan 8.360 nan 0.000 0.491 12 G N 1.552 110.307 108.800 -0.075 0.000 2.681 12 G HA2 -0.207 3.753 3.960 -0.001 0.000 0.220 12 G HA3 -0.207 3.753 3.960 -0.001 0.000 0.220 12 G C -0.984 173.850 174.900 -0.110 0.000 1.353 12 G CA -0.148 44.893 45.100 -0.098 0.000 0.872 12 G HN 0.194 nan 8.290 nan 0.000 0.557 13 L N 0.027 121.187 121.223 -0.106 0.000 2.541 13 L HA 0.762 5.102 4.340 -0.001 0.000 0.266 13 L C -0.326 176.506 176.870 -0.064 0.000 0.966 13 L CA -0.673 54.125 54.840 -0.070 0.000 0.871 13 L CB 1.551 43.575 42.059 -0.059 0.000 1.232 13 L HN 0.747 nan 8.230 nan 0.000 0.408 14 R N 5.886 126.372 120.500 -0.023 0.000 2.437 14 R HA 0.465 4.804 4.340 -0.001 0.000 0.310 14 R C 0.254 176.620 176.300 0.110 0.000 0.955 14 R CA -0.670 55.425 56.100 -0.010 0.000 0.851 14 R CB 1.905 32.114 30.300 -0.151 0.000 1.161 14 R HN 0.772 nan 8.270 nan 0.000 0.446 15 L N 1.325 122.591 121.223 0.073 0.000 2.554 15 L HA 0.045 4.385 4.340 -0.001 0.000 0.226 15 L C 0.337 177.268 176.870 0.101 0.000 1.137 15 L CA 0.935 55.822 54.840 0.079 0.000 0.863 15 L CB -0.178 41.910 42.059 0.047 0.000 0.985 15 L HN 0.261 nan 8.230 nan 0.000 0.451 16 K N 0.483 120.965 120.400 0.137 0.000 2.385 16 K HA 0.473 4.793 4.320 -0.001 0.000 0.248 16 K C -0.271 176.467 176.600 0.230 0.000 0.955 16 K CA -0.973 55.399 56.287 0.142 0.000 0.816 16 K CB 2.380 34.950 32.500 0.118 0.000 1.250 16 K HN -0.141 nan 8.250 nan 0.000 0.434 17 I N 2.429 123.104 120.570 0.175 0.000 2.815 17 I HA -0.094 4.076 4.170 -0.001 0.000 0.291 17 I C 0.050 176.359 176.117 0.320 0.000 1.209 17 I CA 0.461 61.877 61.300 0.194 0.000 1.431 17 I CB -0.398 37.652 38.000 0.083 0.000 1.351 17 I HN 0.590 nan 8.210 nan 0.000 0.585 18 Y N 3.522 123.970 120.300 0.246 0.000 2.655 18 Y HA 0.649 5.199 4.550 -0.001 0.000 0.336 18 Y C -1.146 174.897 175.900 0.238 0.000 1.154 18 Y CA -1.542 56.683 58.100 0.209 0.000 1.055 18 Y CB 1.040 39.571 38.460 0.118 0.000 1.295 18 Y HN 0.285 nan 8.280 nan 0.000 0.465 19 K N 2.021 122.571 120.400 0.251 0.000 2.138 19 K HA 0.270 4.590 4.320 -0.001 0.000 0.263 19 K C -0.890 175.817 176.600 0.178 0.000 0.965 19 K CA -0.721 55.591 56.287 0.041 0.000 0.868 19 K CB 0.917 33.373 32.500 -0.074 0.000 1.083 19 K HN 0.812 nan 8.250 nan 0.000 0.443 20 D N 0.281 120.699 120.400 0.031 0.000 2.539 20 D HA -0.015 4.624 4.640 -0.001 0.000 0.276 20 D C 0.971 177.251 176.300 -0.035 0.000 1.206 20 D CA -0.446 53.562 54.000 0.013 0.000 1.081 20 D CB 0.270 40.918 40.800 -0.252 0.000 1.142 20 D HN 0.460 nan 8.370 nan 0.000 0.595 21 T N -1.435 113.094 114.554 -0.042 0.000 2.822 21 T HA -0.186 4.163 4.350 -0.001 0.000 0.270 21 T C 0.852 175.479 174.700 -0.122 0.000 1.064 21 T CA 1.410 63.473 62.100 -0.062 0.000 1.131 21 T CB -0.317 68.526 68.868 -0.042 0.000 0.858 21 T HN 0.430 nan 8.240 nan 0.000 0.483 22 E N -0.037 120.039 120.200 -0.207 0.000 2.419 22 E HA 0.279 4.629 4.350 -0.001 0.000 0.190 22 E C 1.481 177.718 176.600 -0.606 0.000 1.040 22 E CA 0.348 56.502 56.400 -0.410 0.000 0.900 22 E CB -0.017 29.336 29.700 -0.579 0.000 1.054 22 E HN 0.618 nan 8.360 nan 0.000 0.462 23 G N 1.487 110.078 108.800 -0.349 0.000 2.168 23 G HA2 -0.330 3.630 3.960 -0.001 0.000 0.263 23 G HA3 -0.330 3.630 3.960 -0.001 0.000 0.263 23 G C 0.058 174.819 174.900 -0.232 0.000 0.977 23 G CA 0.307 45.245 45.100 -0.269 0.000 0.659 23 G HN 0.418 nan 8.290 nan 0.000 0.533 24 Y N -0.821 119.427 120.300 -0.088 0.000 2.304 24 Y HA 0.507 5.056 4.550 -0.001 0.000 0.327 24 Y C 0.987 176.847 175.900 -0.068 0.000 1.209 24 Y CA -1.314 56.729 58.100 -0.095 0.000 1.299 24 Y CB 0.632 39.107 38.460 0.024 0.000 1.249 24 Y HN 0.146 nan 8.280 nan 0.000 0.519 25 Y N 1.463 121.855 120.300 0.154 0.000 2.377 25 Y HA 0.180 4.729 4.550 -0.001 0.000 0.330 25 Y C -0.004 175.798 175.900 -0.163 0.000 1.108 25 Y CA 0.281 58.385 58.100 0.007 0.000 1.308 25 Y CB 0.325 38.770 38.460 -0.026 0.000 1.216 25 Y HN 0.594 nan 8.280 nan 0.000 0.518 26 H N 1.820 120.747 119.070 -0.238 0.000 2.941 26 H HA 0.718 5.273 4.556 -0.001 0.000 0.344 26 H C -1.256 173.810 175.328 -0.437 0.000 1.235 26 H CA -0.900 54.900 56.048 -0.413 0.000 1.149 26 H CB 2.148 31.410 29.762 -0.834 0.000 1.885 26 H HN 0.594 nan 8.280 nan 0.000 0.558 27 I N -0.551 120.040 120.570 0.035 0.000 3.093 27 I HA 0.500 4.670 4.170 -0.001 0.000 0.308 27 I C 0.389 176.739 176.117 0.388 0.000 1.303 27 I CA 0.475 61.928 61.300 0.255 0.000 0.975 27 I CB 1.668 39.776 38.000 0.180 0.000 1.286 27 I HN 0.837 nan 8.210 nan 0.000 0.459 28 G N 4.511 113.519 108.800 0.347 0.000 2.531 28 G HA2 -0.267 3.693 3.960 -0.001 0.000 0.274 28 G HA3 -0.267 3.693 3.960 -0.001 0.000 0.274 28 G C -0.070 174.967 174.900 0.228 0.000 1.159 28 G CA 0.256 45.500 45.100 0.241 0.000 0.969 28 G HN 0.758 nan 8.290 nan 0.000 0.554 29 I N 2.780 123.445 120.570 0.158 0.000 2.373 29 I HA 0.461 4.630 4.170 -0.001 0.000 0.287 29 I C 1.446 177.724 176.117 0.268 0.000 1.124 29 I CA 0.754 62.055 61.300 0.001 0.000 1.273 29 I CB -0.013 37.663 38.000 -0.539 0.000 1.578 29 I HN 1.810 nan 8.210 nan 0.000 0.572 30 G N 2.261 111.306 108.800 0.408 0.000 2.221 30 G HA2 -0.338 3.622 3.960 -0.001 0.000 0.265 30 G HA3 -0.338 3.622 3.960 -0.001 0.000 0.265 30 G C 0.088 175.303 174.900 0.526 0.000 1.041 30 G CA -0.042 45.381 45.100 0.539 0.000 0.807 30 G HN 0.727 nan 8.290 nan 0.000 0.502 31 H N -0.322 118.961 119.070 0.355 0.000 2.782 31 H HA 0.514 5.070 4.556 -0.001 0.000 0.285 31 H C 0.681 175.961 175.328 -0.081 0.000 1.093 31 H CA -0.934 55.191 56.048 0.127 0.000 1.410 31 H CB 0.558 30.390 29.762 0.116 0.000 1.439 31 H HN 0.350 nan 8.280 nan 0.000 0.469 32 L N 6.121 126.915 121.223 -0.716 0.000 2.534 32 L HA 0.030 4.370 4.340 -0.001 0.000 0.271 32 L C -0.309 176.177 176.870 -0.640 0.000 1.178 32 L CA 0.621 54.891 54.840 -0.950 0.000 0.907 32 L CB -0.136 41.547 42.059 -0.627 0.000 1.164 32 L HN 0.884 nan 8.230 nan 0.000 0.482 33 L N 3.143 124.113 121.223 -0.421 0.000 2.185 33 L HA 0.242 4.582 4.340 -0.001 0.000 0.198 33 L C 0.898 177.674 176.870 -0.157 0.000 1.079 33 L CA 0.818 55.555 54.840 -0.171 0.000 0.780 33 L CB -0.084 41.944 42.059 -0.052 0.000 0.955 33 L HN 0.781 nan 8.230 nan 0.000 0.462 34 T N -2.126 112.347 114.554 -0.136 0.000 2.853 34 T HA 0.226 4.576 4.350 -0.001 0.000 0.311 34 T C -0.351 174.254 174.700 -0.159 0.000 1.307 34 T CA -0.614 61.416 62.100 -0.117 0.000 1.019 34 T CB 2.029 70.879 68.868 -0.031 0.000 1.264 34 T HN -0.122 nan 8.240 nan 0.000 0.497 35 K N 1.269 121.517 120.400 -0.255 0.000 2.404 35 K HA 0.299 4.618 4.320 -0.001 0.000 0.194 35 K C 0.746 177.206 176.600 -0.234 0.000 1.023 35 K CA 0.052 56.048 56.287 -0.485 0.000 1.094 35 K CB 0.199 32.403 32.500 -0.493 0.000 0.841 35 K HN 0.556 nan 8.250 nan 0.000 0.523 36 S N -0.815 114.857 115.700 -0.048 0.000 2.722 36 S HA 0.379 4.849 4.470 -0.001 0.000 0.292 36 S C -1.984 172.717 174.600 0.168 0.000 1.135 36 S CA -1.387 56.839 58.200 0.044 0.000 1.003 36 S CB 1.209 64.423 63.200 0.023 0.000 1.067 36 S HN -0.158 nan 8.310 nan 0.000 0.546 37 P HA 0.085 nan 4.420 nan 0.000 0.222 37 P C -0.101 177.368 177.300 0.281 0.000 1.147 37 P CA 0.618 63.835 63.100 0.196 0.000 0.790 37 P CB -0.175 31.594 31.700 0.115 0.000 0.780 38 S N 0.442 116.252 115.700 0.183 0.000 2.474 38 S HA 0.112 4.582 4.470 -0.001 0.000 0.276 38 S C 1.102 175.664 174.600 -0.063 0.000 1.227 38 S CA -0.442 57.810 58.200 0.087 0.000 1.050 38 S CB 0.503 63.718 63.200 0.026 0.000 0.939 38 S HN -0.030 nan 8.310 nan 0.000 0.490 39 L N 4.663 125.801 121.223 -0.141 0.000 2.201 39 L HA -0.043 4.297 4.340 -0.001 0.000 0.212 39 L C 1.735 178.435 176.870 -0.283 0.000 1.105 39 L CA 1.627 56.194 54.840 -0.455 0.000 0.775 39 L CB -0.335 41.578 42.059 -0.243 0.000 0.913 39 L HN 0.594 nan 8.230 nan 0.000 0.440 40 N N 0.145 118.761 118.700 -0.139 0.000 2.135 40 N HA -0.139 4.600 4.740 -0.001 0.000 0.186 40 N C 1.861 177.313 175.510 -0.096 0.000 1.027 40 N CA 1.405 54.398 53.050 -0.096 0.000 0.849 40 N CB -0.260 38.195 38.487 -0.052 0.000 1.002 40 N HN 0.498 nan 8.380 nan 0.000 0.425 41 A N 1.570 124.341 122.820 -0.081 0.000 1.917 41 A HA -0.101 4.219 4.320 -0.001 0.000 0.219 41 A C 2.427 179.958 177.584 -0.089 0.000 1.182 41 A CA 2.119 54.119 52.037 -0.062 0.000 0.633 41 A CB -0.803 18.178 19.000 -0.031 0.000 0.819 41 A HN 0.361 nan 8.150 nan 0.000 0.448 42 A N -0.713 122.010 122.820 -0.162 0.000 1.898 42 A HA -0.129 4.190 4.320 -0.001 0.000 0.216 42 A C 2.115 179.610 177.584 -0.149 0.000 1.181 42 A CA 1.943 53.865 52.037 -0.192 0.000 0.620 42 A CB -0.422 18.306 19.000 -0.454 0.000 0.819 42 A HN 0.501 nan 8.150 nan 0.000 0.442 43 K N -0.446 119.856 120.400 -0.163 0.000 2.147 43 K HA -0.101 4.219 4.320 -0.001 0.000 0.205 43 K C 2.420 178.982 176.600 -0.063 0.000 1.049 43 K CA 1.284 57.510 56.287 -0.101 0.000 0.936 43 K CB -0.152 32.291 32.500 -0.094 0.000 0.722 43 K HN 0.456 nan 8.250 nan 0.000 0.446 44 S N 0.530 116.193 115.700 -0.062 0.000 2.355 44 S HA -0.126 4.343 4.470 -0.001 0.000 0.222 44 S C 1.675 176.256 174.600 -0.032 0.000 1.031 44 S CA 1.115 59.291 58.200 -0.041 0.000 0.993 44 S CB -0.103 63.074 63.200 -0.038 0.000 0.859 44 S HN 0.236 nan 8.310 nan 0.000 0.453 45 E N 0.857 121.036 120.200 -0.035 0.000 2.150 45 E HA -0.099 4.251 4.350 -0.001 0.000 0.193 45 E C 2.062 178.660 176.600 -0.004 0.000 0.985 45 E CA 0.667 57.056 56.400 -0.018 0.000 0.814 45 E CB -0.500 29.187 29.700 -0.022 0.000 0.752 45 E HN 0.464 nan 8.360 nan 0.000 0.466 46 L N 1.833 123.048 121.223 -0.013 0.000 2.083 46 L HA -0.163 4.176 4.340 -0.001 0.000 0.209 46 L C 1.428 178.293 176.870 -0.008 0.000 1.083 46 L CA 1.876 56.715 54.840 -0.001 0.000 0.752 46 L CB -0.372 41.683 42.059 -0.007 0.000 0.899 46 L HN -0.120 nan 8.230 nan 0.000 0.433 47 D N -0.312 120.080 120.400 -0.014 0.000 2.117 47 D HA -0.213 4.427 4.640 -0.001 0.000 0.198 47 D C 2.099 178.393 176.300 -0.011 0.000 0.982 47 D CA 1.482 55.474 54.000 -0.013 0.000 0.828 47 D CB -0.104 40.687 40.800 -0.014 0.000 0.967 47 D HN 0.454 nan 8.370 nan 0.000 0.464 48 K N 0.884 121.279 120.400 -0.009 0.000 2.057 48 K HA -0.088 4.232 4.320 -0.001 0.000 0.207 48 K C 1.979 178.576 176.600 -0.005 0.000 1.049 48 K CA 1.463 57.746 56.287 -0.007 0.000 0.931 48 K CB -0.083 32.413 32.500 -0.006 0.000 0.714 48 K HN 0.021 nan 8.250 nan 0.000 0.440 49 A N 1.028 123.846 122.820 -0.004 0.000 1.930 49 A HA -0.071 4.249 4.320 -0.001 0.000 0.217 49 A C 2.013 179.578 177.584 -0.031 0.000 1.175 49 A CA 1.204 53.233 52.037 -0.014 0.000 0.627 49 A CB -0.329 18.656 19.000 -0.025 0.000 0.815 49 A HN 0.342 nan 8.150 nan 0.000 0.443 50 I N -1.560 118.994 120.570 -0.026 0.000 2.703 50 I HA 0.102 4.272 4.170 -0.001 0.000 0.259 50 I C 1.799 177.908 176.117 -0.014 0.000 1.151 50 I CA 1.431 62.717 61.300 -0.023 0.000 1.470 50 I CB -1.447 36.543 38.000 -0.017 0.000 1.112 50 I HN 0.529 nan 8.210 nan 0.000 0.437 51 G N 2.754 111.547 108.800 -0.011 0.000 2.142 51 G HA2 -0.229 3.731 3.960 -0.001 0.000 0.225 51 G HA3 -0.229 3.731 3.960 -0.001 0.000 0.225 51 G C 0.344 175.240 174.900 -0.007 0.000 1.015 51 G CA 0.412 45.508 45.100 -0.008 0.000 0.716 51 G HN 0.595 nan 8.290 nan 0.000 0.508 52 R N -2.086 118.410 120.500 -0.007 0.000 2.741 52 R HA 0.471 4.810 4.340 -0.001 0.000 0.274 52 R C -1.310 174.986 176.300 -0.006 0.000 1.029 52 R CA -0.956 55.141 56.100 -0.006 0.000 0.880 52 R CB 0.143 30.440 30.300 -0.004 0.000 1.264 52 R HN 0.032 nan 8.270 nan 0.000 0.465 53 N N 0.444 119.140 118.700 -0.006 0.000 2.415 53 N HA 0.092 4.831 4.740 -0.001 0.000 0.246 53 N C 0.596 176.103 175.510 -0.004 0.000 1.078 53 N CA 0.195 53.241 53.050 -0.006 0.000 0.942 53 N CB 1.448 39.931 38.487 -0.006 0.000 1.140 53 N HN 0.661 nan 8.380 nan 0.000 0.501 54 T N 0.075 114.626 114.554 -0.005 0.000 3.010 54 T HA 0.053 4.402 4.350 -0.001 0.000 0.252 54 T C 0.789 175.489 174.700 -0.001 0.000 1.047 54 T CA 0.049 62.148 62.100 -0.001 0.000 1.140 54 T CB -0.079 68.789 68.868 -0.000 0.000 0.885 54 T HN 0.473 nan 8.240 nan 0.000 0.464 55 N N 1.183 119.879 118.700 -0.006 0.000 2.756 55 N HA -0.133 4.606 4.740 -0.001 0.000 0.248 55 N C 0.886 176.395 175.510 -0.002 0.000 1.062 55 N CA 1.340 54.386 53.050 -0.007 0.000 0.696 55 N CB -1.661 36.825 38.487 -0.002 0.000 0.946 55 N HN 1.137 nan 8.380 nan 0.000 0.548 56 G N -2.417 106.379 108.800 -0.006 0.000 2.180 56 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.263 56 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.263 56 G C 0.019 174.935 174.900 0.027 0.000 0.989 56 G CA 0.727 45.828 45.100 0.002 0.000 0.692 56 G HN 0.864 nan 8.290 nan 0.000 0.526 57 V N 1.253 121.181 119.914 0.024 0.000 2.789 57 V HA 0.817 4.936 4.120 -0.001 0.000 0.311 57 V C 0.391 176.502 176.094 0.028 0.000 1.073 57 V CA -0.414 61.907 62.300 0.034 0.000 0.921 57 V CB 2.072 33.911 31.823 0.028 0.000 1.009 57 V HN 0.742 nan 8.190 nan 0.000 0.426 58 I N 0.335 120.926 120.570 0.036 0.000 3.174 58 I HA 0.870 5.040 4.170 -0.001 0.000 0.313 58 I C 0.089 176.224 176.117 0.029 0.000 1.155 58 I CA -0.651 60.666 61.300 0.028 0.000 0.977 58 I CB 2.542 40.560 38.000 0.031 0.000 1.248 58 I HN 0.671 nan 8.210 nan 0.000 0.453 59 T N -1.086 113.482 114.554 0.023 0.000 2.881 59 T HA 0.293 4.642 4.350 -0.001 0.000 0.278 59 T C 0.814 175.531 174.700 0.028 0.000 0.982 59 T CA -0.432 61.681 62.100 0.022 0.000 0.989 59 T CB 1.744 70.621 68.868 0.016 0.000 1.058 59 T HN 0.918 nan 8.240 nan 0.000 0.529 60 K N 0.139 120.555 120.400 0.026 0.000 2.032 60 K HA -0.185 4.135 4.320 -0.001 0.000 0.209 60 K C 1.532 178.154 176.600 0.037 0.000 1.048 60 K CA 1.880 58.185 56.287 0.030 0.000 0.927 60 K CB -0.386 32.127 32.500 0.021 0.000 0.712 60 K HN 0.624 nan 8.250 nan 0.000 0.441 61 D N 0.857 121.274 120.400 0.027 0.000 2.123 61 D HA -0.165 4.474 4.640 -0.001 0.000 0.196 61 D C 1.788 178.108 176.300 0.035 0.000 0.992 61 D CA 1.234 55.250 54.000 0.027 0.000 0.833 61 D CB -0.036 40.774 40.800 0.016 0.000 0.954 61 D HN 0.387 nan 8.370 nan 0.000 0.455 62 E N 0.329 120.546 120.200 0.029 0.000 2.051 62 E HA -0.138 4.211 4.350 -0.001 0.000 0.192 62 E C 2.103 178.726 176.600 0.038 0.000 0.991 62 E CA 1.035 57.449 56.400 0.023 0.000 0.799 62 E CB -0.028 29.681 29.700 0.015 0.000 0.748 62 E HN 0.189 nan 8.360 nan 0.000 0.449 63 A N 1.027 123.880 122.820 0.055 0.000 1.902 63 A HA -0.242 4.077 4.320 -0.001 0.000 0.217 63 A C 1.903 179.574 177.584 0.145 0.000 1.181 63 A CA 1.554 53.642 52.037 0.085 0.000 0.623 63 A CB -0.396 18.651 19.000 0.078 0.000 0.818 63 A HN 0.173 nan 8.150 nan 0.000 0.443 64 E N -0.671 119.614 120.200 0.141 0.000 2.150 64 E HA -0.147 4.203 4.350 -0.001 0.000 0.193 64 E C 2.063 178.781 176.600 0.197 0.000 0.985 64 E CA 0.999 57.527 56.400 0.214 0.000 0.814 64 E CB -0.047 29.734 29.700 0.136 0.000 0.752 64 E HN 0.613 nan 8.360 nan 0.000 0.466 65 K N 0.825 121.292 120.400 0.111 0.000 2.026 65 K HA -0.137 4.183 4.320 -0.001 0.000 0.208 65 K C 2.098 178.755 176.600 0.094 0.000 1.048 65 K CA 0.909 57.242 56.287 0.075 0.000 0.929 65 K CB -0.044 32.476 32.500 0.033 0.000 0.713 65 K HN 0.109 nan 8.250 nan 0.000 0.439 66 L N 0.233 121.500 121.223 0.073 0.000 2.083 66 L HA -0.188 4.152 4.340 -0.001 0.000 0.209 66 L C 2.401 179.418 176.870 0.246 0.000 1.083 66 L CA 1.287 56.144 54.840 0.028 0.000 0.752 66 L CB -0.471 41.479 42.059 -0.182 0.000 0.899 66 L HN 0.255 nan 8.230 nan 0.000 0.433 67 F N 0.942 120.995 119.950 0.172 0.000 2.069 67 F HA -0.300 4.226 4.527 -0.001 0.000 0.298 67 F C 2.542 178.554 175.800 0.354 0.000 1.113 67 F CA 1.425 59.607 58.000 0.304 0.000 1.214 67 F CB -0.042 39.127 39.000 0.282 0.000 0.978 67 F HN 0.151 nan 8.300 nan 0.000 0.474 68 N N 0.535 119.372 118.700 0.227 0.000 2.120 68 N HA -0.207 4.532 4.740 -0.001 0.000 0.188 68 N C 1.704 177.300 175.510 0.143 0.000 1.024 68 N CA 1.588 54.731 53.050 0.155 0.000 0.852 68 N CB -0.501 38.032 38.487 0.076 0.000 1.003 68 N HN 0.526 nan 8.380 nan 0.000 0.424 69 Q N 0.229 120.111 119.800 0.137 0.000 2.119 69 Q HA -0.093 4.247 4.340 -0.001 0.000 0.201 69 Q C 1.054 177.134 176.000 0.132 0.000 0.972 69 Q CA 1.031 56.899 55.803 0.108 0.000 0.847 69 Q CB 0.050 28.839 28.738 0.085 0.000 0.903 69 Q HN 0.339 nan 8.270 nan 0.000 0.433 70 D N -0.156 120.371 120.400 0.213 0.000 2.144 70 D HA -0.111 4.529 4.640 -0.001 0.000 0.200 70 D C 1.942 178.381 176.300 0.231 0.000 0.978 70 D CA 0.797 54.931 54.000 0.223 0.000 0.833 70 D CB -0.085 40.896 40.800 0.302 0.000 0.961 70 D HN 0.054 nan 8.370 nan 0.000 0.470 71 V N 1.036 121.062 119.914 0.187 0.000 2.261 71 V HA -0.253 3.866 4.120 -0.001 0.000 0.246 71 V C 2.138 178.239 176.094 0.012 0.000 1.047 71 V CA 1.908 64.207 62.300 -0.001 0.000 1.015 71 V CB -0.519 31.002 31.823 -0.502 0.000 0.642 71 V HN 0.085 nan 8.190 nan 0.000 0.446 72 D N 0.043 120.467 120.400 0.040 0.000 2.116 72 D HA -0.218 4.422 4.640 -0.001 0.000 0.193 72 D C 2.095 178.408 176.300 0.021 0.000 0.998 72 D CA 1.764 55.786 54.000 0.036 0.000 0.836 72 D CB -0.176 40.656 40.800 0.053 0.000 0.951 72 D HN 0.405 nan 8.370 nan 0.000 0.449 73 A N 0.138 122.978 122.820 0.033 0.000 1.969 73 A HA 0.064 4.384 4.320 -0.001 0.000 0.218 73 A C 2.288 179.870 177.584 -0.003 0.000 1.169 73 A CA 1.912 53.955 52.037 0.010 0.000 0.635 73 A CB -0.907 18.098 19.000 0.008 0.000 0.810 73 A HN 0.329 nan 8.150 nan 0.000 0.445 74 A N -0.361 122.473 122.820 0.023 0.000 1.858 74 A HA -0.037 4.282 4.320 -0.001 0.000 0.216 74 A C 2.222 179.787 177.584 -0.032 0.000 1.190 74 A CA 1.862 53.912 52.037 0.022 0.000 0.617 74 A CB -1.067 18.002 19.000 0.115 0.000 0.827 74 A HN 0.404 nan 8.150 nan 0.000 0.443 75 V N 0.203 120.090 119.914 -0.045 0.000 2.287 75 V HA -0.312 3.808 4.120 -0.001 0.000 0.248 75 V C 2.660 178.666 176.094 -0.147 0.000 1.053 75 V CA 2.374 64.604 62.300 -0.117 0.000 1.027 75 V CB -0.888 30.889 31.823 -0.077 0.000 0.646 75 V HN 0.528 nan 8.190 nan 0.000 0.447 76 R N 0.063 120.513 120.500 -0.082 0.000 2.096 76 R HA -0.102 4.238 4.340 -0.001 0.000 0.235 76 R C 2.497 178.752 176.300 -0.076 0.000 1.127 76 R CA 1.397 57.454 56.100 -0.071 0.000 0.968 76 R CB -0.848 29.429 30.300 -0.038 0.000 0.861 76 R HN 0.606 nan 8.270 nan 0.000 0.440 77 G N 1.388 110.148 108.800 -0.067 0.000 2.446 77 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.217 77 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.217 77 G C 1.455 176.308 174.900 -0.078 0.000 1.168 77 G CA 0.639 45.704 45.100 -0.060 0.000 0.771 77 G HN 0.159 nan 8.290 nan 0.000 0.551 78 I N 0.434 120.932 120.570 -0.120 0.000 2.163 78 I HA -0.155 4.014 4.170 -0.001 0.000 0.243 78 I C 2.672 178.690 176.117 -0.166 0.000 1.085 78 I CA 0.872 62.078 61.300 -0.158 0.000 1.347 78 I CB -0.138 37.681 38.000 -0.302 0.000 1.044 78 I HN 0.127 nan 8.210 nan 0.000 0.408 79 L N -0.106 120.999 121.223 -0.196 0.000 2.201 79 L HA -0.126 4.214 4.340 -0.001 0.000 0.212 79 L C 2.302 179.127 176.870 -0.075 0.000 1.105 79 L CA 0.977 55.731 54.840 -0.143 0.000 0.775 79 L CB -0.524 41.452 42.059 -0.139 0.000 0.913 79 L HN 0.198 nan 8.230 nan 0.000 0.440 80 R N -0.336 120.125 120.500 -0.065 0.000 2.317 80 R HA 0.080 4.419 4.340 -0.001 0.000 0.208 80 R C 0.499 176.781 176.300 -0.030 0.000 0.914 80 R CA -0.079 55.998 56.100 -0.039 0.000 1.060 80 R CB -0.280 30.000 30.300 -0.032 0.000 1.015 80 R HN 0.255 nan 8.270 nan 0.000 0.498 81 N N 1.154 119.833 118.700 -0.036 0.000 2.422 81 N HA 0.095 4.834 4.740 -0.001 0.000 0.264 81 N C 0.575 176.079 175.510 -0.010 0.000 1.063 81 N CA 0.106 53.144 53.050 -0.022 0.000 0.959 81 N CB 1.688 40.161 38.487 -0.023 0.000 1.087 81 N HN 0.015 nan 8.380 nan 0.000 0.483 82 A N 5.219 128.038 122.820 -0.003 0.000 1.933 82 A HA -0.114 4.206 4.320 -0.001 0.000 0.218 82 A C 1.957 179.548 177.584 0.011 0.000 1.175 82 A CA 1.206 53.245 52.037 0.004 0.000 0.628 82 A CB -0.075 18.927 19.000 0.004 0.000 0.814 82 A HN 0.710 nan 8.150 nan 0.000 0.444 83 K N -0.524 119.883 120.400 0.012 0.000 2.116 83 K HA 0.112 4.431 4.320 -0.001 0.000 0.203 83 K C 1.792 178.409 176.600 0.027 0.000 1.052 83 K CA 0.902 57.201 56.287 0.019 0.000 0.952 83 K CB -0.256 32.257 32.500 0.021 0.000 0.729 83 K HN 0.529 nan 8.250 nan 0.000 0.446 84 L N 0.655 121.892 121.223 0.022 0.000 2.249 84 L HA 0.003 4.342 4.340 -0.001 0.000 0.207 84 L C 2.577 179.483 176.870 0.061 0.000 1.090 84 L CA 0.588 55.450 54.840 0.037 0.000 0.802 84 L CB -0.348 41.718 42.059 0.013 0.000 0.947 84 L HN 0.087 nan 8.230 nan 0.000 0.453 85 K N 0.935 121.355 120.400 0.034 0.000 2.044 85 K HA -0.166 4.154 4.320 -0.001 0.000 0.210 85 K C -0.552 176.113 176.600 0.109 0.000 1.049 85 K CA 1.709 58.027 56.287 0.052 0.000 0.927 85 K CB -0.733 31.777 32.500 0.017 0.000 0.713 85 K HN 0.175 nan 8.250 nan 0.000 0.443 86 P HA -0.099 nan 4.420 nan 0.000 0.219 86 P C 1.406 178.764 177.300 0.097 0.000 1.150 86 P CA 0.932 64.078 63.100 0.077 0.000 0.814 86 P CB 0.015 31.743 31.700 0.047 0.000 0.787 87 V N -0.856 119.122 119.914 0.107 0.000 2.307 87 V HA -0.246 3.873 4.120 -0.001 0.000 0.245 87 V C 2.536 178.728 176.094 0.164 0.000 1.045 87 V CA 1.704 64.072 62.300 0.112 0.000 1.024 87 V CB -1.603 30.278 31.823 0.096 0.000 0.651 87 V HN -0.012 nan 8.190 nan 0.000 0.449 88 Y N 1.317 121.651 120.300 0.056 0.000 2.224 88 Y HA -0.232 4.317 4.550 -0.002 0.000 0.289 88 Y C 2.304 178.237 175.900 0.057 0.000 1.146 88 Y CA 1.925 60.063 58.100 0.063 0.000 1.182 88 Y CB -0.203 38.285 38.460 0.047 0.000 0.983 88 Y HN 0.296 nan 8.280 nan 0.000 0.524 89 D N -0.883 119.664 120.400 0.246 0.000 2.219 89 D HA -0.133 4.507 4.640 -0.001 0.000 0.205 89 D C 2.302 178.634 176.300 0.052 0.000 0.970 89 D CA 1.436 55.521 54.000 0.141 0.000 0.851 89 D CB -0.273 40.605 40.800 0.129 0.000 0.943 89 D HN 0.492 nan 8.370 nan 0.000 0.488 90 S N -0.625 115.112 115.700 0.061 0.000 2.527 90 S HA 0.037 4.506 4.470 -0.001 0.000 0.222 90 S C 1.029 175.666 174.600 0.061 0.000 0.985 90 S CA -0.108 58.124 58.200 0.053 0.000 0.921 90 S CB -0.040 63.194 63.200 0.057 0.000 0.772 90 S HN 0.076 nan 8.310 nan 0.000 0.529 91 L N 2.725 123.962 121.223 0.024 0.000 2.416 91 L HA 0.389 4.728 4.340 -0.001 0.000 0.262 91 L C 0.575 177.410 176.870 -0.058 0.000 1.093 91 L CA -0.962 53.896 54.840 0.030 0.000 0.801 91 L CB 0.577 42.629 42.059 -0.011 0.000 1.191 91 L HN 0.385 nan 8.230 nan 0.000 0.459 92 D N 0.814 121.181 120.400 -0.055 0.000 2.398 92 D HA 0.084 4.723 4.640 -0.001 0.000 0.247 92 D C 0.753 176.959 176.300 -0.156 0.000 1.227 92 D CA -0.133 53.810 54.000 -0.094 0.000 0.980 92 D CB 1.430 42.171 40.800 -0.097 0.000 1.106 92 D HN 0.571 nan 8.370 nan 0.000 0.493 93 A N 0.746 123.491 122.820 -0.126 0.000 1.908 93 A HA -0.129 4.190 4.320 -0.001 0.000 0.218 93 A C 2.364 179.856 177.584 -0.153 0.000 1.181 93 A CA 1.599 53.569 52.037 -0.113 0.000 0.627 93 A CB -0.895 18.085 19.000 -0.033 0.000 0.818 93 A HN 0.445 nan 8.150 nan 0.000 0.445 94 V N -0.128 119.637 119.914 -0.248 0.000 2.358 94 V HA -0.245 3.874 4.120 -0.001 0.000 0.246 94 V C 2.604 178.409 176.094 -0.482 0.000 1.047 94 V CA 2.184 64.190 62.300 -0.490 0.000 1.035 94 V CB -0.805 30.594 31.823 -0.707 0.000 0.658 94 V HN 0.544 nan 8.190 nan 0.000 0.452 95 R N -0.200 120.082 120.500 -0.363 0.000 2.096 95 R HA -0.094 4.245 4.340 -0.001 0.000 0.235 95 R C 2.500 178.702 176.300 -0.164 0.000 1.127 95 R CA 1.170 57.113 56.100 -0.261 0.000 0.968 95 R CB -0.366 29.867 30.300 -0.112 0.000 0.861 95 R HN 0.471 nan 8.270 nan 0.000 0.440 96 R N 0.513 120.894 120.500 -0.197 0.000 2.091 96 R HA -0.122 4.218 4.340 -0.001 0.000 0.238 96 R C 2.356 178.630 176.300 -0.044 0.000 1.136 96 R CA 1.478 57.449 56.100 -0.215 0.000 0.959 96 R CB -0.433 29.577 30.300 -0.483 0.000 0.856 96 R HN 0.228 nan 8.270 nan 0.000 0.437 97 A N 1.283 124.043 122.820 -0.099 0.000 1.902 97 A HA -0.129 4.191 4.320 -0.001 0.000 0.217 97 A C 2.384 179.888 177.584 -0.135 0.000 1.181 97 A CA 1.727 53.735 52.037 -0.049 0.000 0.623 97 A CB -0.582 18.459 19.000 0.069 0.000 0.818 97 A HN 0.408 nan 8.150 nan 0.000 0.443 98 A N -0.728 121.893 122.820 -0.332 0.000 1.933 98 A HA -0.007 4.313 4.320 -0.001 0.000 0.218 98 A C 2.108 179.515 177.584 -0.294 0.000 1.175 98 A CA 1.669 53.390 52.037 -0.526 0.000 0.628 98 A CB -0.519 17.658 19.000 -1.372 0.000 0.814 98 A HN 0.665 nan 8.150 nan 0.000 0.444 99 L N -0.142 121.056 121.223 -0.042 0.000 2.093 99 L HA -0.026 4.313 4.340 -0.001 0.000 0.208 99 L C 2.129 179.065 176.870 0.110 0.000 1.085 99 L CA 1.493 56.455 54.840 0.204 0.000 0.755 99 L CB -0.369 41.893 42.059 0.338 0.000 0.904 99 L HN 0.425 nan 8.230 nan 0.000 0.435 100 I N -0.363 120.268 120.570 0.102 0.000 2.226 100 I HA -0.287 3.883 4.170 -0.001 0.000 0.245 100 I C 2.378 178.535 176.117 0.068 0.000 1.100 100 I CA 1.272 62.621 61.300 0.082 0.000 1.374 100 I CB -0.668 37.373 38.000 0.070 0.000 1.057 100 I HN 0.417 nan 8.210 nan 0.000 0.413 101 N N 1.496 120.207 118.700 0.018 0.000 2.061 101 N HA -0.220 4.520 4.740 -0.001 0.000 0.193 101 N C 1.953 177.525 175.510 0.102 0.000 1.030 101 N CA 1.939 55.010 53.050 0.035 0.000 0.856 101 N CB -0.126 38.370 38.487 0.016 0.000 1.023 101 N HN 0.294 nan 8.380 nan 0.000 0.424 102 M N -0.110 119.504 119.600 0.024 0.000 2.117 102 M HA -0.122 4.358 4.480 -0.001 0.000 0.262 102 M C 2.257 178.514 176.300 -0.071 0.000 1.065 102 M CA 0.991 56.224 55.300 -0.111 0.000 1.114 102 M CB -0.187 32.216 32.600 -0.328 0.000 1.361 102 M HN -0.060 nan 8.290 nan 0.000 0.408 103 V N -0.040 119.874 119.914 -0.001 0.000 2.343 103 V HA -0.270 3.850 4.120 -0.001 0.000 0.247 103 V C 2.137 178.279 176.094 0.080 0.000 1.051 103 V CA 1.908 64.216 62.300 0.013 0.000 1.036 103 V CB -0.753 31.082 31.823 0.019 0.000 0.654 103 V HN 0.374 nan 8.190 nan 0.000 0.451 104 F N 0.464 120.412 119.950 -0.004 0.000 2.134 104 F HA -0.217 4.309 4.527 -0.001 0.000 0.299 104 F C 2.569 178.406 175.800 0.062 0.000 1.097 104 F CA 2.327 60.351 58.000 0.040 0.000 1.264 104 F CB -0.140 38.901 39.000 0.069 0.000 1.001 104 F HN 0.114 nan 8.300 nan 0.000 0.479 105 Q N 0.021 120.026 119.800 0.343 0.000 2.137 105 Q HA -0.119 4.221 4.340 -0.001 0.000 0.198 105 Q C 1.637 177.709 176.000 0.120 0.000 0.960 105 Q CA 1.719 57.679 55.803 0.262 0.000 0.847 105 Q CB 0.037 28.940 28.738 0.275 0.000 0.915 105 Q HN 0.625 nan 8.270 nan 0.000 0.448 106 M N -2.786 116.833 119.600 0.031 0.000 2.340 106 M HA 0.450 4.929 4.480 -0.001 0.000 0.345 106 M C 0.267 176.562 176.300 -0.008 0.000 1.008 106 M CA 0.183 55.492 55.300 0.016 0.000 0.987 106 M CB 1.591 34.176 32.600 -0.024 0.000 1.598 106 M HN 0.052 nan 8.290 nan 0.000 0.569 107 G N 2.686 111.471 108.800 -0.025 0.000 2.722 107 G HA2 -0.224 3.736 3.960 -0.001 0.000 0.686 107 G HA3 -0.224 3.736 3.960 -0.001 0.000 0.686 107 G C 0.118 174.998 174.900 -0.034 0.000 1.282 107 G CA 0.110 45.190 45.100 -0.033 0.000 0.817 107 G HN 0.792 nan 8.290 nan 0.000 0.605 108 E N 0.049 120.231 120.200 -0.031 0.000 2.085 108 E HA -0.175 4.174 4.350 -0.001 0.000 0.194 108 E C 2.186 178.779 176.600 -0.011 0.000 0.994 108 E CA 2.133 58.518 56.400 -0.026 0.000 0.801 108 E CB -0.384 29.299 29.700 -0.028 0.000 0.743 108 E HN 0.546 nan 8.360 nan 0.000 0.453 109 T N -0.004 114.548 114.554 -0.004 0.000 2.708 109 T HA -0.100 4.250 4.350 -0.001 0.000 0.266 109 T C 1.725 176.448 174.700 0.038 0.000 1.037 109 T CA 1.678 63.786 62.100 0.013 0.000 1.146 109 T CB -0.691 68.181 68.868 0.008 0.000 0.865 109 T HN 0.509 nan 8.240 nan 0.000 0.435 110 G N 0.414 109.236 108.800 0.036 0.000 2.422 110 G HA2 -0.136 3.824 3.960 -0.001 0.000 0.218 110 G HA3 -0.136 3.824 3.960 -0.001 0.000 0.218 110 G C 1.675 176.642 174.900 0.112 0.000 1.146 110 G CA 0.905 46.058 45.100 0.087 0.000 0.769 110 G HN 0.457 nan 8.290 nan 0.000 0.547 111 V N 1.469 121.368 119.914 -0.025 0.000 2.379 111 V HA -0.038 4.081 4.120 -0.001 0.000 0.245 111 V C 3.279 179.399 176.094 0.043 0.000 1.044 111 V CA 1.697 63.928 62.300 -0.114 0.000 1.036 111 V CB -0.806 30.904 31.823 -0.188 0.000 0.664 111 V HN 0.432 nan 8.190 nan 0.000 0.453 112 A N 0.713 123.560 122.820 0.044 0.000 2.084 112 A HA -0.117 4.203 4.320 -0.001 0.000 0.221 112 A C 2.194 179.839 177.584 0.101 0.000 1.161 112 A CA 1.731 53.803 52.037 0.058 0.000 0.653 112 A CB -0.910 18.109 19.000 0.031 0.000 0.802 112 A HN 0.577 nan 8.150 nan 0.000 0.457 113 G N -2.246 106.648 108.800 0.158 0.000 2.920 113 G HA2 0.145 4.105 3.960 -0.001 0.000 0.208 113 G HA3 0.145 4.105 3.960 -0.001 0.000 0.208 113 G C 0.557 175.544 174.900 0.146 0.000 1.159 113 G CA -0.106 45.078 45.100 0.139 0.000 0.784 113 G HN 0.479 nan 8.290 nan 0.000 0.535 114 F N 1.866 121.802 119.950 -0.022 0.000 2.913 114 F HA 0.140 4.666 4.527 -0.002 0.000 0.293 114 F C 2.114 177.899 175.800 -0.025 0.000 1.223 114 F CA -0.501 57.486 58.000 -0.022 0.000 1.393 114 F CB -0.173 38.801 39.000 -0.043 0.000 1.102 114 F HN -0.028 nan 8.300 nan 0.000 0.524 115 T N -0.155 114.452 114.554 0.088 0.000 2.602 115 T HA -0.327 4.023 4.350 -0.001 0.000 0.264 115 T C 1.946 176.662 174.700 0.026 0.000 1.085 115 T CA 2.050 64.176 62.100 0.043 0.000 1.164 115 T CB -0.179 68.697 68.868 0.013 0.000 0.860 115 T HN 0.381 nan 8.240 nan 0.000 0.442 116 N N 0.742 119.448 118.700 0.009 0.000 2.142 116 N HA -0.016 4.723 4.740 -0.001 0.000 0.186 116 N C 2.214 177.727 175.510 0.006 0.000 1.023 116 N CA 1.171 54.220 53.050 -0.003 0.000 0.852 116 N CB -0.488 37.990 38.487 -0.016 0.000 0.998 116 N HN 0.355 nan 8.380 nan 0.000 0.424 117 S N 1.380 117.105 115.700 0.041 0.000 2.402 117 S HA 0.040 4.509 4.470 -0.001 0.000 0.229 117 S C 2.173 176.763 174.600 -0.016 0.000 1.021 117 S CA 0.503 58.724 58.200 0.035 0.000 0.974 117 S CB -0.208 63.063 63.200 0.119 0.000 0.800 117 S HN 0.238 nan 8.310 nan 0.000 0.484 118 L N 0.975 122.206 121.223 0.013 0.000 2.046 118 L HA -0.084 4.256 4.340 -0.001 0.000 0.208 118 L C 2.840 179.696 176.870 -0.024 0.000 1.077 118 L CA 1.270 56.105 54.840 -0.009 0.000 0.747 118 L CB -0.411 41.663 42.059 0.025 0.000 0.896 118 L HN 0.238 nan 8.230 nan 0.000 0.432 119 R N -0.006 120.481 120.500 -0.021 0.000 2.081 119 R HA -0.157 4.182 4.340 -0.001 0.000 0.235 119 R C 2.353 178.613 176.300 -0.067 0.000 1.131 119 R CA 1.527 57.605 56.100 -0.036 0.000 0.960 119 R CB -0.131 30.152 30.300 -0.029 0.000 0.856 119 R HN 0.293 nan 8.270 nan 0.000 0.436 120 M N 0.210 119.768 119.600 -0.070 0.000 2.117 120 M HA -0.178 4.302 4.480 -0.001 0.000 0.262 120 M C 2.192 178.398 176.300 -0.156 0.000 1.065 120 M CA 1.555 56.791 55.300 -0.107 0.000 1.114 120 M CB -0.158 32.395 32.600 -0.079 0.000 1.361 120 M HN 0.162 nan 8.290 nan 0.000 0.408 121 L N -0.508 120.649 121.223 -0.110 0.000 2.093 121 L HA -0.221 4.119 4.340 -0.001 0.000 0.208 121 L C 2.594 179.402 176.870 -0.103 0.000 1.085 121 L CA 1.262 56.063 54.840 -0.065 0.000 0.755 121 L CB -0.588 41.449 42.059 -0.038 0.000 0.904 121 L HN 0.394 nan 8.230 nan 0.000 0.435 122 Q N -0.086 119.668 119.800 -0.076 0.000 2.170 122 Q HA -0.236 4.103 4.340 -0.001 0.000 0.203 122 Q C 1.794 177.715 176.000 -0.131 0.000 0.976 122 Q CA 1.358 57.126 55.803 -0.058 0.000 0.858 122 Q CB 0.128 28.847 28.738 -0.033 0.000 0.907 122 Q HN 0.540 nan 8.270 nan 0.000 0.433 123 Q N -0.134 119.550 119.800 -0.194 0.000 2.365 123 Q HA 0.019 4.359 4.340 -0.001 0.000 0.203 123 Q C -0.604 175.158 176.000 -0.397 0.000 0.929 123 Q CA 0.120 55.786 55.803 -0.229 0.000 0.948 123 Q CB 0.396 29.024 28.738 -0.182 0.000 1.043 123 Q HN 0.197 nan 8.270 nan 0.000 0.505 124 K N -0.200 119.795 120.400 -0.674 0.000 3.069 124 K HA -0.223 4.097 4.320 -0.001 0.000 0.267 124 K C -0.464 175.333 176.600 -1.337 0.000 1.082 124 K CA 0.596 56.053 56.287 -1.383 0.000 0.782 124 K CB -1.452 30.505 32.500 -0.905 0.000 1.230 124 K HN 0.177 nan 8.250 nan 0.000 0.488 125 R N 0.511 120.525 120.500 -0.811 0.000 3.956 125 R HA 0.130 4.469 4.340 -0.001 0.000 0.237 125 R C 0.715 176.880 176.300 -0.226 0.000 1.552 125 R CA -0.360 55.478 56.100 -0.435 0.000 1.529 125 R CB -0.275 29.879 30.300 -0.243 0.000 1.376 125 R HN 0.284 nan 8.270 nan 0.000 0.733 126 W N 0.682 121.978 121.300 -0.008 0.000 2.289 126 W HA -0.305 4.355 4.660 0.001 0.000 0.331 126 W C 1.421 177.947 176.519 0.011 0.000 1.283 126 W CA 0.737 58.086 57.345 0.007 0.000 1.252 126 W CB -0.167 29.306 29.460 0.023 0.000 1.153 126 W HN 0.360 nan 8.180 nan 0.000 0.467 127 D N 0.058 120.578 120.400 0.201 0.000 2.144 127 D HA -0.143 4.497 4.640 -0.001 0.000 0.199 127 D C 1.775 178.117 176.300 0.071 0.000 0.984 127 D CA 1.597 55.668 54.000 0.119 0.000 0.834 127 D CB -0.415 40.435 40.800 0.083 0.000 0.955 127 D HN 0.389 nan 8.370 nan 0.000 0.465 128 E N 0.861 121.082 120.200 0.035 0.000 2.072 128 E HA -0.085 4.265 4.350 -0.001 0.000 0.191 128 E C 2.148 178.759 176.600 0.017 0.000 0.985 128 E CA 0.959 57.363 56.400 0.007 0.000 0.801 128 E CB -0.027 29.658 29.700 -0.026 0.000 0.750 128 E HN 0.169 nan 8.360 nan 0.000 0.452 129 A N 1.356 124.194 122.820 0.030 0.000 1.902 129 A HA -0.121 4.199 4.320 -0.001 0.000 0.217 129 A C 2.396 180.021 177.584 0.069 0.000 1.181 129 A CA 1.667 53.723 52.037 0.032 0.000 0.623 129 A CB -0.778 18.241 19.000 0.031 0.000 0.818 129 A HN 0.296 nan 8.150 nan 0.000 0.443 130 A N -0.647 122.235 122.820 0.104 0.000 1.908 130 A HA -0.044 4.275 4.320 -0.001 0.000 0.218 130 A C 2.233 179.847 177.584 0.051 0.000 1.181 130 A CA 1.911 54.019 52.037 0.117 0.000 0.627 130 A CB -0.890 18.186 19.000 0.126 0.000 0.818 130 A HN 0.400 nan 8.150 nan 0.000 0.445 131 V N 0.902 120.830 119.914 0.024 0.000 2.453 131 V HA -0.217 3.903 4.120 -0.001 0.000 0.247 131 V C 2.475 178.560 176.094 -0.016 0.000 1.048 131 V CA 1.980 64.268 62.300 -0.019 0.000 1.049 131 V CB -0.845 30.970 31.823 -0.013 0.000 0.672 131 V HN 0.747 nan 8.190 nan 0.000 0.457 132 N N 0.377 119.087 118.700 0.017 0.000 2.142 132 N HA -0.124 4.616 4.740 -0.001 0.000 0.186 132 N C 1.895 177.453 175.510 0.081 0.000 1.023 132 N CA 1.364 54.430 53.050 0.027 0.000 0.852 132 N CB -0.075 38.428 38.487 0.025 0.000 0.998 132 N HN 0.416 nan 8.380 nan 0.000 0.424 133 L N 0.785 122.098 121.223 0.150 0.000 2.187 133 L HA -0.121 4.219 4.340 -0.001 0.000 0.213 133 L C 2.397 179.448 176.870 0.301 0.000 1.100 133 L CA 1.090 56.133 54.840 0.338 0.000 0.765 133 L CB -0.330 41.982 42.059 0.422 0.000 0.904 133 L HN 0.200 nan 8.230 nan 0.000 0.437 134 A N -0.456 122.363 122.820 -0.000 0.000 2.167 134 A HA -0.056 4.263 4.320 -0.001 0.000 0.214 134 A C 1.235 178.687 177.584 -0.221 0.000 1.151 134 A CA 0.410 52.209 52.037 -0.395 0.000 0.735 134 A CB -0.176 18.346 19.000 -0.797 0.000 0.802 134 A HN 0.275 nan 8.150 nan 0.000 0.467 135 K N 1.948 122.322 120.400 -0.042 0.000 2.480 135 K HA 0.227 4.546 4.320 -0.001 0.000 0.241 135 K C -0.526 176.107 176.600 0.055 0.000 1.261 135 K CA 0.312 56.600 56.287 0.002 0.000 1.193 135 K CB -0.381 32.107 32.500 -0.019 0.000 1.598 135 K HN 0.476 nan 8.250 nan 0.000 0.278 136 S N -1.115 114.679 115.700 0.156 0.000 2.565 136 S HA 0.260 4.729 4.470 -0.001 0.000 0.269 136 S C 0.531 175.291 174.600 0.268 0.000 1.153 136 S CA -1.176 57.142 58.200 0.197 0.000 0.835 136 S CB 2.043 65.481 63.200 0.396 0.000 1.122 136 S HN 0.475 nan 8.310 nan 0.000 0.462 137 R N -0.071 120.564 120.500 0.225 0.000 2.105 137 R HA -0.121 4.218 4.340 -0.001 0.000 0.239 137 R C 1.853 178.327 176.300 0.289 0.000 1.135 137 R CA 2.069 58.295 56.100 0.211 0.000 0.967 137 R CB -0.502 29.902 30.300 0.173 0.000 0.861 137 R HN 0.789 nan 8.270 nan 0.000 0.442 138 W N 0.701 122.130 121.300 0.215 0.000 2.317 138 W HA -0.317 4.343 4.660 0.001 0.000 0.318 138 W C 1.866 178.515 176.519 0.217 0.000 1.227 138 W CA 1.945 59.433 57.345 0.240 0.000 1.269 138 W CB -1.047 28.640 29.460 0.378 0.000 1.155 138 W HN 0.206 nan 8.180 nan 0.000 0.484 139 Y N 1.552 121.865 120.300 0.022 0.000 2.242 139 Y HA -0.189 4.361 4.550 -0.000 0.000 0.291 139 Y C 2.136 177.942 175.900 -0.156 0.000 1.137 139 Y CA 2.651 60.572 58.100 -0.298 0.000 1.181 139 Y CB -0.981 37.414 38.460 -0.109 0.000 0.989 139 Y HN 0.054 nan 8.280 nan 0.000 0.527 140 N N -0.721 117.986 118.700 0.012 0.000 2.309 140 N HA -0.160 4.579 4.740 -0.001 0.000 0.182 140 N C 1.591 177.033 175.510 -0.113 0.000 1.018 140 N CA 1.095 54.109 53.050 -0.059 0.000 0.876 140 N CB -0.020 38.510 38.487 0.071 0.000 0.972 140 N HN 0.333 nan 8.380 nan 0.000 0.434 141 Q N -0.518 119.239 119.800 -0.071 0.000 2.204 141 Q HA 0.073 4.413 4.340 -0.001 0.000 0.198 141 Q C 0.453 176.385 176.000 -0.113 0.000 0.946 141 Q CA 1.018 56.787 55.803 -0.057 0.000 0.859 141 Q CB 0.224 28.975 28.738 0.022 0.000 0.946 141 Q HN 0.409 nan 8.270 nan 0.000 0.474 142 T N -1.967 112.474 114.554 -0.189 0.000 3.418 142 T HA 0.283 4.633 4.350 -0.001 0.000 0.315 142 T C -2.298 172.165 174.700 -0.395 0.000 1.447 142 T CA -1.510 60.462 62.100 -0.212 0.000 1.641 142 T CB 1.371 70.180 68.868 -0.098 0.000 0.904 142 T HN -0.110 nan 8.240 nan 0.000 0.640 143 P HA -0.129 nan 4.420 nan 0.000 0.215 143 P C 1.283 178.324 177.300 -0.432 0.000 1.157 143 P CA 1.205 63.877 63.100 -0.714 0.000 0.868 143 P CB 0.186 31.487 31.700 -0.665 0.000 0.788 144 N N -0.228 118.312 118.700 -0.267 0.000 2.120 144 N HA -0.149 4.591 4.740 -0.001 0.000 0.188 144 N C 2.041 177.455 175.510 -0.160 0.000 1.024 144 N CA 0.931 53.873 53.050 -0.181 0.000 0.852 144 N CB -0.706 37.700 38.487 -0.134 0.000 1.003 144 N HN 0.205 nan 8.380 nan 0.000 0.424 145 R N 0.996 121.411 120.500 -0.143 0.000 2.062 145 R HA -0.019 4.320 4.340 -0.001 0.000 0.231 145 R C 2.114 178.366 176.300 -0.080 0.000 1.136 145 R CA 1.365 57.429 56.100 -0.059 0.000 0.948 145 R CB -0.296 30.020 30.300 0.026 0.000 0.845 145 R HN 0.163 nan 8.270 nan 0.000 0.430 146 A N 1.583 124.212 122.820 -0.318 0.000 1.892 146 A HA -0.242 4.077 4.320 -0.001 0.000 0.218 146 A C 2.064 179.533 177.584 -0.192 0.000 1.188 146 A CA 1.979 53.632 52.037 -0.641 0.000 0.631 146 A CB -0.483 17.782 19.000 -1.225 0.000 0.822 146 A HN 0.385 nan 8.150 nan 0.000 0.447 147 K N -0.852 119.491 120.400 -0.094 0.000 2.063 147 K HA -0.169 4.151 4.320 -0.001 0.000 0.208 147 K C 2.345 178.950 176.600 0.008 0.000 1.048 147 K CA 1.636 57.941 56.287 0.030 0.000 0.928 147 K CB -0.220 32.286 32.500 0.011 0.000 0.713 147 K HN 0.427 nan 8.250 nan 0.000 0.442 148 R N 0.403 120.869 120.500 -0.055 0.000 2.081 148 R HA -0.103 4.236 4.340 -0.001 0.000 0.235 148 R C 2.315 178.665 176.300 0.082 0.000 1.131 148 R CA 1.324 57.355 56.100 -0.115 0.000 0.960 148 R CB -0.390 29.663 30.300 -0.412 0.000 0.856 148 R HN 0.026 nan 8.270 nan 0.000 0.436 149 V N 1.263 121.285 119.914 0.180 0.000 2.427 149 V HA -0.215 3.904 4.120 -0.001 0.000 0.248 149 V C 2.238 178.429 176.094 0.161 0.000 1.051 149 V CA 1.571 63.991 62.300 0.199 0.000 1.048 149 V CB -0.381 31.660 31.823 0.364 0.000 0.666 149 V HN 0.271 nan 8.190 nan 0.000 0.456 150 I N 0.158 120.898 120.570 0.284 0.000 2.179 150 I HA -0.244 3.925 4.170 -0.001 0.000 0.242 150 I C 2.532 178.783 176.117 0.224 0.000 1.088 150 I CA 1.919 63.428 61.300 0.348 0.000 1.357 150 I CB -0.597 37.566 38.000 0.272 0.000 1.051 150 I HN 0.293 nan 8.210 nan 0.000 0.409 151 T N -0.163 114.461 114.554 0.116 0.000 2.867 151 T HA -0.141 4.209 4.350 -0.001 0.000 0.268 151 T C 1.862 176.569 174.700 0.012 0.000 1.057 151 T CA 1.763 63.899 62.100 0.059 0.000 1.136 151 T CB -0.269 68.613 68.868 0.024 0.000 0.874 151 T HN 0.380 nan 8.240 nan 0.000 0.466 152 T N 1.418 115.967 114.554 -0.009 0.000 2.708 152 T HA 0.008 4.358 4.350 -0.001 0.000 0.266 152 T C 1.573 176.148 174.700 -0.208 0.000 1.037 152 T CA 1.048 63.057 62.100 -0.151 0.000 1.146 152 T CB -0.537 68.223 68.868 -0.180 0.000 0.865 152 T HN 0.392 nan 8.240 nan 0.000 0.435 153 F N 0.947 120.845 119.950 -0.087 0.000 2.234 153 F HA -0.005 4.522 4.527 0.000 0.000 0.299 153 F C 2.775 178.436 175.800 -0.231 0.000 1.087 153 F CA 0.651 58.562 58.000 -0.147 0.000 1.340 153 F CB -0.053 38.969 39.000 0.037 0.000 1.031 153 F HN -0.025 nan 8.300 nan 0.000 0.500 154 R N 0.080 120.646 120.500 0.111 0.000 2.073 154 R HA -0.159 4.180 4.340 -0.001 0.000 0.234 154 R C 2.226 178.460 176.300 -0.110 0.000 1.134 154 R CA 2.040 58.181 56.100 0.067 0.000 0.952 154 R CB -0.456 29.908 30.300 0.106 0.000 0.850 154 R HN 0.317 nan 8.270 nan 0.000 0.433 155 T N -4.164 110.299 114.554 -0.152 0.000 3.044 155 T HA 0.170 4.520 4.350 -0.001 0.000 0.250 155 T C 1.252 175.773 174.700 -0.298 0.000 1.081 155 T CA 0.581 62.570 62.100 -0.184 0.000 1.040 155 T CB 0.726 69.530 68.868 -0.106 0.000 0.962 155 T HN 0.418 nan 8.240 nan 0.000 0.506 156 G N 1.751 110.310 108.800 -0.402 0.000 2.187 156 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.261 156 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.261 156 G C 0.294 174.960 174.900 -0.390 0.000 1.000 156 G CA 1.025 45.859 45.100 -0.443 0.000 0.718 156 G HN 1.264 nan 8.290 nan 0.000 0.519 157 T N -4.845 109.504 114.554 -0.340 0.000 2.858 157 T HA 0.574 4.923 4.350 -0.001 0.000 0.285 157 T C 0.417 174.891 174.700 -0.376 0.000 1.052 157 T CA -0.436 61.473 62.100 -0.319 0.000 1.009 157 T CB 1.209 70.005 68.868 -0.120 0.000 1.241 157 T HN 0.271 nan 8.240 nan 0.000 0.542 158 W N 0.386 121.686 121.300 0.000 0.000 3.400 158 W HA 0.247 4.907 4.660 -0.000 0.000 0.347 158 W C 0.935 177.518 176.519 0.107 0.000 1.218 158 W CA -0.565 56.816 57.345 0.060 0.000 1.837 158 W CB -0.069 29.407 29.460 0.028 0.000 1.067 158 W HN 0.713 nan 8.180 nan 0.000 0.701 159 D N 0.879 121.396 120.400 0.194 0.000 2.158 159 D HA -0.226 4.414 4.640 -0.001 0.000 0.197 159 D C 2.191 178.556 176.300 0.108 0.000 0.995 159 D CA 1.759 55.837 54.000 0.130 0.000 0.846 159 D CB -0.521 40.312 40.800 0.055 0.000 0.941 159 D HN 0.228 nan 8.370 nan 0.000 0.456 160 A N -0.581 122.300 122.820 0.101 0.000 2.119 160 A HA -0.118 4.201 4.320 -0.001 0.000 0.217 160 A C 1.337 178.812 177.584 -0.182 0.000 1.153 160 A CA 0.711 52.709 52.037 -0.065 0.000 0.692 160 A CB -0.502 18.410 19.000 -0.145 0.000 0.799 160 A HN 0.281 nan 8.150 nan 0.000 0.458 161 Y N -0.085 120.282 120.300 0.112 0.000 2.458 161 Y HA 0.209 4.759 4.550 -0.001 0.000 0.256 161 Y C 0.397 176.329 175.900 0.053 0.000 1.159 161 Y CA -0.170 57.984 58.100 0.089 0.000 1.261 161 Y CB 0.320 38.859 38.460 0.133 0.000 1.119 161 Y HN 0.096 nan 8.280 nan 0.000 0.524 162 K N 1.108 121.607 120.400 0.164 0.000 2.249 162 K HA 0.141 4.461 4.320 -0.001 0.000 0.280 162 K C 0.161 176.792 176.600 0.050 0.000 1.033 162 K CA -0.011 56.336 56.287 0.100 0.000 0.946 162 K CB 0.438 32.993 32.500 0.092 0.000 1.005 162 K HN 0.070 nan 8.250 nan 0.000 0.469 163 N N -0.013 118.708 118.700 0.034 0.000 2.993 163 N HA -0.136 4.604 4.740 -0.001 0.000 0.207 163 N C -0.699 174.816 175.510 0.008 0.000 0.916 163 N CA 0.748 53.806 53.050 0.014 0.000 1.033 163 N CB -0.960 37.529 38.487 0.005 0.000 1.028 163 N HN 0.413 nan 8.380 nan 0.000 0.565 164 L N 0.000 121.236 121.223 0.022 0.000 2.949 164 L HA 0.000 4.340 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 42.081 42.059 0.036 0.000 0.961 164 L HN 0.000 nan 8.230 nan 0.000 0.502