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 192l_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLA AAKAALAAAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWAAAA AALAKSRWYN 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 0.000 175.779 176.300 -0.869 0.000 1.140 1 M CA 0.000 54.788 55.300 -0.854 0.000 0.988 1 M CB 0.000 31.651 32.600 -1.582 0.000 1.302 2 N N 2.302 120.602 118.700 -0.667 0.000 2.972 2 N HA 0.511 5.250 4.740 -0.002 0.000 0.262 2 N C -0.071 175.307 175.510 -0.219 0.000 1.478 2 N CA -0.769 52.101 53.050 -0.300 0.000 0.841 2 N CB 0.403 38.854 38.487 -0.060 0.000 1.512 2 N HN 0.617 nan 8.380 nan 0.000 0.548 3 I N -0.406 120.146 120.570 -0.029 0.000 2.264 3 I HA -0.000 4.169 4.170 -0.002 0.000 0.248 3 I C 1.052 177.041 176.117 -0.214 0.000 1.111 3 I CA 1.409 62.641 61.300 -0.114 0.000 1.382 3 I CB -0.497 37.412 38.000 -0.152 0.000 1.060 3 I HN 0.612 nan 8.210 nan 0.000 0.418 4 F N 0.816 120.679 119.950 -0.144 0.000 2.146 4 F HA -0.121 4.405 4.527 -0.001 0.000 0.298 4 F C 2.479 178.300 175.800 0.035 0.000 1.096 4 F CA 1.658 59.585 58.000 -0.121 0.000 1.275 4 F CB -0.511 38.377 39.000 -0.187 0.000 1.008 4 F HN 0.096 nan 8.300 nan 0.000 0.480 5 E N -0.291 119.966 120.200 0.096 0.000 2.152 5 E HA -0.207 4.142 4.350 -0.002 0.000 0.192 5 E C 2.189 178.748 176.600 -0.068 0.000 0.983 5 E CA 0.888 57.290 56.400 0.003 0.000 0.818 5 E CB -0.198 29.436 29.700 -0.111 0.000 0.758 5 E HN 0.392 nan 8.360 nan 0.000 0.467 6 M N 0.602 120.091 119.600 -0.185 0.000 2.132 6 M HA -0.158 4.321 4.480 -0.002 0.000 0.263 6 M C 1.950 178.199 176.300 -0.086 0.000 1.065 6 M CA 1.482 56.604 55.300 -0.296 0.000 1.122 6 M CB 0.073 32.435 32.600 -0.397 0.000 1.365 6 M HN 0.144 nan 8.290 nan 0.000 0.411 7 L N -0.463 120.734 121.223 -0.043 0.000 2.156 7 L HA -0.144 4.195 4.340 -0.002 0.000 0.208 7 L C 2.584 179.417 176.870 -0.062 0.000 1.095 7 L CA 0.891 55.701 54.840 -0.050 0.000 0.770 7 L CB -0.525 41.434 42.059 -0.166 0.000 0.914 7 L HN 0.325 nan 8.230 nan 0.000 0.439 8 R N 0.699 121.202 120.500 0.005 0.000 2.115 8 R HA -0.112 4.227 4.340 -0.002 0.000 0.230 8 R C 2.052 178.337 176.300 -0.025 0.000 1.111 8 R CA 1.354 57.406 56.100 -0.080 0.000 0.976 8 R CB -0.234 30.076 30.300 0.018 0.000 0.870 8 R HN 0.277 nan 8.270 nan 0.000 0.445 9 I N 0.243 120.836 120.570 0.038 0.000 2.406 9 I HA -0.176 3.993 4.170 -0.002 0.000 0.249 9 I C 1.280 177.445 176.117 0.081 0.000 1.122 9 I CA 1.107 62.453 61.300 0.077 0.000 1.431 9 I CB -0.136 37.968 38.000 0.174 0.000 1.087 9 I HN 0.171 nan 8.210 nan 0.000 0.424 10 D N 0.367 120.833 120.400 0.111 0.000 2.194 10 D HA -0.102 4.537 4.640 -0.002 0.000 0.204 10 D C 2.022 178.365 176.300 0.072 0.000 0.964 10 D CA 0.996 55.064 54.000 0.113 0.000 0.846 10 D CB 0.079 40.983 40.800 0.173 0.000 0.962 10 D HN 0.313 nan 8.370 nan 0.000 0.490 11 E N -0.040 120.179 120.200 0.032 0.000 2.340 11 E HA 0.228 4.577 4.350 -0.002 0.000 0.198 11 E C 1.348 177.952 176.600 0.006 0.000 0.961 11 E CA 0.455 56.884 56.400 0.047 0.000 0.905 11 E CB 0.812 30.534 29.700 0.037 0.000 0.884 11 E HN 0.163 nan 8.360 nan 0.000 0.491 12 G N 1.797 110.573 108.800 -0.041 0.000 2.796 12 G HA2 -0.240 3.719 3.960 -0.002 0.000 0.226 12 G HA3 -0.240 3.719 3.960 -0.002 0.000 0.226 12 G C -0.836 174.018 174.900 -0.077 0.000 1.381 12 G CA -0.093 44.972 45.100 -0.059 0.000 0.867 12 G HN 0.195 nan 8.290 nan 0.000 0.552 13 L N 0.232 121.413 121.223 -0.071 0.000 2.415 13 L HA 0.783 5.122 4.340 -0.002 0.000 0.268 13 L C 0.121 176.963 176.870 -0.045 0.000 0.984 13 L CA -0.671 54.138 54.840 -0.051 0.000 0.853 13 L CB 1.268 43.299 42.059 -0.046 0.000 1.215 13 L HN 0.689 nan 8.230 nan 0.000 0.419 14 R N 5.687 126.181 120.500 -0.010 0.000 2.437 14 R HA 0.470 4.809 4.340 -0.002 0.000 0.310 14 R C -0.016 176.334 176.300 0.085 0.000 0.955 14 R CA -0.666 55.425 56.100 -0.015 0.000 0.851 14 R CB 1.743 31.917 30.300 -0.210 0.000 1.161 14 R HN 0.728 nan 8.270 nan 0.000 0.446 15 L N 1.464 122.721 121.223 0.057 0.000 2.607 15 L HA 0.218 4.557 4.340 -0.002 0.000 0.228 15 L C 0.373 177.294 176.870 0.085 0.000 1.123 15 L CA 0.247 55.127 54.840 0.067 0.000 0.890 15 L CB -0.180 41.902 42.059 0.038 0.000 1.103 15 L HN 0.366 nan 8.230 nan 0.000 0.468 16 K N 0.627 121.099 120.400 0.120 0.000 2.422 16 K HA 0.466 4.785 4.320 -0.002 0.000 0.251 16 K C -0.402 176.330 176.600 0.219 0.000 0.933 16 K CA -0.575 55.788 56.287 0.126 0.000 0.798 16 K CB 1.680 34.233 32.500 0.088 0.000 1.238 16 K HN -0.126 nan 8.250 nan 0.000 0.428 17 I N 4.771 125.440 120.570 0.165 0.000 2.880 17 I HA -0.034 4.135 4.170 -0.002 0.000 0.296 17 I C -0.177 176.120 176.117 0.300 0.000 1.220 17 I CA 0.740 62.145 61.300 0.176 0.000 1.435 17 I CB -0.032 38.008 38.000 0.066 0.000 1.339 17 I HN 0.689 nan 8.210 nan 0.000 0.583 18 Y N 3.772 124.176 120.300 0.175 0.000 2.705 18 Y HA 0.602 5.151 4.550 -0.002 0.000 0.332 18 Y C -1.394 174.611 175.900 0.174 0.000 1.221 18 Y CA -1.570 56.626 58.100 0.160 0.000 1.059 18 Y CB 0.973 39.487 38.460 0.090 0.000 1.298 18 Y HN 0.239 nan 8.280 nan 0.000 0.459 19 K N 2.435 122.944 120.400 0.183 0.000 2.235 19 K HA 0.218 4.537 4.320 -0.002 0.000 0.266 19 K C -0.960 175.669 176.600 0.049 0.000 0.980 19 K CA -0.793 55.464 56.287 -0.049 0.000 0.849 19 K CB 1.360 33.783 32.500 -0.128 0.000 1.098 19 K HN 0.869 nan 8.250 nan 0.000 0.445 20 D N 0.948 121.308 120.400 -0.066 0.000 2.356 20 D HA -0.099 4.540 4.640 -0.002 0.000 0.258 20 D C 1.240 177.528 176.300 -0.021 0.000 1.279 20 D CA -0.014 54.010 54.000 0.040 0.000 1.016 20 D CB 0.085 40.902 40.800 0.028 0.000 1.107 20 D HN 0.545 nan 8.370 nan 0.000 0.544 21 T N -2.961 111.594 114.554 0.002 0.000 2.929 21 T HA -0.148 4.201 4.350 -0.002 0.000 0.271 21 T C 0.901 175.537 174.700 -0.107 0.000 1.085 21 T CA 1.030 63.111 62.100 -0.031 0.000 1.125 21 T CB -0.292 68.579 68.868 0.004 0.000 0.874 21 T HN 0.487 nan 8.240 nan 0.000 0.494 22 E N 0.613 120.691 120.200 -0.204 0.000 2.501 22 E HA 0.303 4.652 4.350 -0.002 0.000 0.200 22 E C 1.471 177.690 176.600 -0.633 0.000 1.016 22 E CA 0.309 56.481 56.400 -0.381 0.000 0.921 22 E CB 0.280 29.702 29.700 -0.463 0.000 1.034 22 E HN 0.680 nan 8.360 nan 0.000 0.468 23 G N 1.475 110.014 108.800 -0.436 0.000 2.162 23 G HA2 -0.302 3.657 3.960 -0.002 0.000 0.260 23 G HA3 -0.302 3.657 3.960 -0.002 0.000 0.260 23 G C -0.083 174.505 174.900 -0.519 0.000 0.976 23 G CA 0.323 45.174 45.100 -0.416 0.000 0.655 23 G HN 0.198 nan 8.290 nan 0.000 0.533 24 Y N -0.582 119.581 120.300 -0.227 0.000 2.300 24 Y HA 0.591 5.140 4.550 -0.002 0.000 0.328 24 Y C 0.858 176.554 175.900 -0.340 0.000 1.270 24 Y CA -1.683 56.246 58.100 -0.285 0.000 1.352 24 Y CB 0.297 38.669 38.460 -0.146 0.000 1.286 24 Y HN 0.152 nan 8.280 nan 0.000 0.536 25 Y N 0.834 121.190 120.300 0.095 0.000 2.496 25 Y HA 0.302 4.851 4.550 -0.002 0.000 0.334 25 Y C 0.550 176.366 175.900 -0.140 0.000 1.080 25 Y CA -0.128 57.941 58.100 -0.050 0.000 1.355 25 Y CB 0.112 38.560 38.460 -0.019 0.000 1.193 25 Y HN 0.488 nan 8.280 nan 0.000 0.523 26 T N 4.620 119.050 114.554 -0.206 0.000 2.907 26 T HA 0.759 5.108 4.350 -0.002 0.000 0.290 26 T C -1.032 173.451 174.700 -0.363 0.000 1.066 26 T CA -0.760 61.114 62.100 -0.376 0.000 1.012 26 T CB 2.051 70.500 68.868 -0.698 0.000 1.184 26 T HN 0.537 nan 8.240 nan 0.000 0.522 27 I N -0.692 119.844 120.570 -0.056 0.000 3.021 27 I HA 0.513 4.682 4.170 -0.002 0.000 0.305 27 I C 0.522 176.802 176.117 0.272 0.000 1.434 27 I CA 0.138 61.551 61.300 0.189 0.000 0.969 27 I CB 1.619 39.709 38.000 0.150 0.000 1.328 27 I HN 0.906 nan 8.210 nan 0.000 0.486 28 G N 4.395 113.344 108.800 0.248 0.000 2.556 28 G HA2 -0.292 3.667 3.960 -0.002 0.000 0.283 28 G HA3 -0.292 3.667 3.960 -0.002 0.000 0.283 28 G C -0.160 174.829 174.900 0.149 0.000 1.177 28 G CA 0.384 45.581 45.100 0.161 0.000 0.978 28 G HN 0.686 nan 8.290 nan 0.000 0.554 29 I N 2.699 123.315 120.570 0.076 0.000 2.234 29 I HA 0.483 4.652 4.170 -0.002 0.000 0.287 29 I C 1.398 177.617 176.117 0.171 0.000 1.131 29 I CA 1.030 62.292 61.300 -0.064 0.000 1.335 29 I CB 0.253 37.901 38.000 -0.585 0.000 1.511 29 I HN 1.811 nan 8.210 nan 0.000 0.588 30 G N 2.481 111.449 108.800 0.280 0.000 2.176 30 G HA2 -0.345 3.614 3.960 -0.002 0.000 0.252 30 G HA3 -0.345 3.614 3.960 -0.002 0.000 0.252 30 G C 0.159 175.213 174.900 0.256 0.000 1.024 30 G CA -0.120 45.191 45.100 0.353 0.000 0.755 30 G HN 0.689 nan 8.290 nan 0.000 0.507 31 H N -0.332 118.815 119.070 0.128 0.000 2.846 31 H HA 0.519 5.074 4.556 -0.002 0.000 0.278 31 H C 0.702 176.022 175.328 -0.015 0.000 1.117 31 H CA -0.740 55.331 56.048 0.039 0.000 1.406 31 H CB 0.476 30.282 29.762 0.072 0.000 1.445 31 H HN 0.373 nan 8.280 nan 0.000 0.469 32 L N 5.803 126.809 121.223 -0.363 0.000 2.534 32 L HA 0.032 4.371 4.340 -0.002 0.000 0.271 32 L C -0.061 176.615 176.870 -0.324 0.000 1.178 32 L CA 0.497 55.173 54.840 -0.273 0.000 0.907 32 L CB 0.203 42.129 42.059 -0.222 0.000 1.164 32 L HN 0.857 nan 8.230 nan 0.000 0.482 33 L N 3.299 124.454 121.223 -0.114 0.000 2.200 33 L HA 0.232 4.571 4.340 -0.002 0.000 0.200 33 L C 0.894 177.740 176.870 -0.041 0.000 1.072 33 L CA 0.844 55.663 54.840 -0.036 0.000 0.787 33 L CB -0.036 42.057 42.059 0.057 0.000 0.957 33 L HN 0.807 nan 8.230 nan 0.000 0.459 34 T N -1.894 112.651 114.554 -0.016 0.000 2.830 34 T HA 0.220 4.569 4.350 -0.002 0.000 0.322 34 T C -0.635 174.005 174.700 -0.100 0.000 1.501 34 T CA -0.687 61.389 62.100 -0.040 0.000 1.036 34 T CB 1.379 70.263 68.868 0.027 0.000 1.379 34 T HN 0.030 nan 8.240 nan 0.000 0.493 35 K N 1.097 121.366 120.400 -0.218 0.000 2.358 35 K HA 0.236 4.554 4.320 -0.002 0.000 0.197 35 K C 0.767 177.319 176.600 -0.080 0.000 1.025 35 K CA -0.212 55.821 56.287 -0.424 0.000 1.104 35 K CB 0.579 32.619 32.500 -0.766 0.000 0.855 35 K HN 0.406 nan 8.250 nan 0.000 0.531 36 S N 2.532 118.247 115.700 0.026 0.000 2.548 36 S HA 0.155 4.624 4.470 -0.002 0.000 0.277 36 S C -1.759 172.965 174.600 0.208 0.000 1.315 36 S CA -1.391 56.864 58.200 0.092 0.000 1.050 36 S CB 0.795 64.034 63.200 0.065 0.000 0.918 36 S HN -0.042 nan 8.310 nan 0.000 0.497 37 P HA 0.077 nan 4.420 nan 0.000 0.245 37 P C 0.120 177.615 177.300 0.324 0.000 1.212 37 P CA 0.160 63.396 63.100 0.227 0.000 0.774 37 P CB -0.118 31.657 31.700 0.124 0.000 0.999 38 S N 0.494 116.331 115.700 0.228 0.000 2.499 38 S HA 0.173 4.642 4.470 -0.002 0.000 0.275 38 S C 1.000 175.592 174.600 -0.013 0.000 1.257 38 S CA -0.702 57.568 58.200 0.117 0.000 1.050 38 S CB 0.241 63.471 63.200 0.050 0.000 0.937 38 S HN -0.086 nan 8.310 nan 0.000 0.490 39 L N 5.874 127.015 121.223 -0.137 0.000 2.291 39 L HA 0.239 4.578 4.340 -0.002 0.000 0.214 39 L C 2.157 178.868 176.870 -0.265 0.000 1.120 39 L CA 2.079 56.659 54.840 -0.433 0.000 0.799 39 L CB -0.804 41.087 42.059 -0.280 0.000 0.925 39 L HN 0.836 nan 8.230 nan 0.000 0.446 40 A N -0.775 121.967 122.820 -0.129 0.000 2.021 40 A HA 0.184 4.503 4.320 -0.002 0.000 0.216 40 A C 2.402 179.942 177.584 -0.072 0.000 1.163 40 A CA 1.014 53.000 52.037 -0.084 0.000 0.676 40 A CB -0.729 18.244 19.000 -0.044 0.000 0.818 40 A HN 0.497 nan 8.150 nan 0.000 0.453 41 A N 0.263 123.045 122.820 -0.063 0.000 1.873 41 A HA 0.196 4.515 4.320 -0.002 0.000 0.215 41 A C 2.507 180.061 177.584 -0.051 0.000 1.186 41 A CA 1.930 53.947 52.037 -0.034 0.000 0.616 41 A CB -1.101 17.900 19.000 0.002 0.000 0.823 41 A HN 0.992 nan 8.150 nan 0.000 0.442 42 A N -0.176 122.578 122.820 -0.109 0.000 1.883 42 A HA -0.219 4.100 4.320 -0.002 0.000 0.217 42 A C 2.121 179.645 177.584 -0.099 0.000 1.186 42 A CA 2.054 54.016 52.037 -0.124 0.000 0.624 42 A CB -0.508 18.287 19.000 -0.342 0.000 0.822 42 A HN 0.540 nan 8.150 nan 0.000 0.444 43 K N -0.556 119.768 120.400 -0.127 0.000 2.097 43 K HA -0.062 4.257 4.320 -0.002 0.000 0.206 43 K C 2.276 178.853 176.600 -0.039 0.000 1.049 43 K CA 1.075 57.316 56.287 -0.076 0.000 0.933 43 K CB -0.290 32.164 32.500 -0.076 0.000 0.717 43 K HN 0.474 nan 8.250 nan 0.000 0.442 44 A N 1.243 124.041 122.820 -0.037 0.000 1.873 44 A HA -0.082 4.237 4.320 -0.002 0.000 0.215 44 A C 2.336 179.917 177.584 -0.005 0.000 1.186 44 A CA 1.730 53.756 52.037 -0.018 0.000 0.616 44 A CB -0.668 18.322 19.000 -0.017 0.000 0.823 44 A HN 0.325 nan 8.150 nan 0.000 0.442 45 A N -0.567 122.251 122.820 -0.003 0.000 1.933 45 A HA -0.022 4.297 4.320 -0.002 0.000 0.218 45 A C 2.112 179.715 177.584 0.033 0.000 1.175 45 A CA 1.711 53.757 52.037 0.015 0.000 0.628 45 A CB -0.564 18.445 19.000 0.015 0.000 0.814 45 A HN 0.657 nan 8.150 nan 0.000 0.444 46 L N -0.201 121.036 121.223 0.023 0.000 2.017 46 L HA -0.035 4.304 4.340 -0.002 0.000 0.208 46 L C 2.640 179.522 176.870 0.021 0.000 1.073 46 L CA 2.221 57.081 54.840 0.033 0.000 0.745 46 L CB -0.861 41.212 42.059 0.022 0.000 0.894 46 L HN 0.322 nan 8.230 nan 0.000 0.432 47 A N -0.568 122.258 122.820 0.010 0.000 1.972 47 A HA -0.078 4.241 4.320 -0.002 0.000 0.219 47 A C 2.432 180.021 177.584 0.009 0.000 1.169 47 A CA 1.728 53.768 52.037 0.006 0.000 0.635 47 A CB -1.079 17.922 19.000 0.001 0.000 0.810 47 A HN 0.585 nan 8.150 nan 0.000 0.446 48 A N -0.138 122.689 122.820 0.012 0.000 1.898 48 A HA 0.201 4.520 4.320 -0.002 0.000 0.216 48 A C 2.489 180.085 177.584 0.019 0.000 1.181 48 A CA 1.929 53.975 52.037 0.015 0.000 0.620 48 A CB -0.975 18.035 19.000 0.017 0.000 0.819 48 A HN 1.038 nan 8.150 nan 0.000 0.442 49 A N -0.861 121.977 122.820 0.029 0.000 1.969 49 A HA 0.035 4.354 4.320 -0.002 0.000 0.218 49 A C 1.798 179.379 177.584 -0.004 0.000 1.169 49 A CA 1.674 53.726 52.037 0.024 0.000 0.635 49 A CB -0.307 18.724 19.000 0.050 0.000 0.810 49 A HN 0.381 nan 8.150 nan 0.000 0.445 50 I N -1.690 118.879 120.570 -0.001 0.000 3.462 50 I HA 0.194 4.363 4.170 -0.002 0.000 0.290 50 I C 1.755 177.872 176.117 0.001 0.000 1.236 50 I CA 0.516 61.813 61.300 -0.005 0.000 1.418 50 I CB -0.816 37.183 38.000 -0.002 0.000 1.102 50 I HN 0.480 nan 8.210 nan 0.000 0.441 51 G N 2.443 111.246 108.800 0.004 0.000 2.176 51 G HA2 -0.291 3.668 3.960 -0.002 0.000 0.252 51 G HA3 -0.291 3.668 3.960 -0.002 0.000 0.252 51 G C 0.464 175.366 174.900 0.003 0.000 1.024 51 G CA 0.529 45.631 45.100 0.004 0.000 0.755 51 G HN 0.588 nan 8.290 nan 0.000 0.507 52 R N -1.441 119.061 120.500 0.003 0.000 2.626 52 R HA 0.486 4.825 4.340 -0.002 0.000 0.274 52 R C -0.744 175.557 176.300 0.003 0.000 1.031 52 R CA -0.792 55.310 56.100 0.003 0.000 0.898 52 R CB 0.581 30.883 30.300 0.003 0.000 1.222 52 R HN 0.054 nan 8.270 nan 0.000 0.455 53 N N 1.437 120.138 118.700 0.002 0.000 2.416 53 N HA -0.021 4.718 4.740 -0.002 0.000 0.271 53 N C 0.612 176.123 175.510 0.001 0.000 1.245 53 N CA 0.448 53.498 53.050 0.000 0.000 0.940 53 N CB 0.947 39.434 38.487 -0.000 0.000 1.175 53 N HN 0.728 nan 8.380 nan 0.000 0.483 54 T N -0.012 114.543 114.554 0.001 0.000 3.023 54 T HA 0.103 4.452 4.350 -0.002 0.000 0.249 54 T C 0.774 175.476 174.700 0.003 0.000 1.050 54 T CA -0.143 61.959 62.100 0.004 0.000 1.088 54 T CB 0.083 68.956 68.868 0.008 0.000 0.946 54 T HN 0.530 nan 8.240 nan 0.000 0.480 55 N N 0.806 119.505 118.700 -0.002 0.000 2.861 55 N HA -0.121 4.618 4.740 -0.002 0.000 0.247 55 N C 0.910 176.419 175.510 -0.002 0.000 1.117 55 N CA 1.397 54.444 53.050 -0.004 0.000 0.703 55 N CB -1.594 36.893 38.487 -0.001 0.000 1.052 55 N HN 1.181 nan 8.380 nan 0.000 0.555 56 G N -2.617 106.182 108.800 -0.002 0.000 2.162 56 G HA2 -0.235 3.724 3.960 -0.002 0.000 0.260 56 G HA3 -0.235 3.724 3.960 -0.002 0.000 0.260 56 G C -0.093 174.823 174.900 0.026 0.000 0.976 56 G CA 0.443 45.545 45.100 0.004 0.000 0.655 56 G HN 0.872 nan 8.290 nan 0.000 0.533 57 V N 1.730 121.659 119.914 0.025 0.000 2.656 57 V HA 0.780 4.898 4.120 -0.002 0.000 0.307 57 V C 0.425 176.537 176.094 0.030 0.000 1.051 57 V CA -0.399 61.921 62.300 0.033 0.000 0.893 57 V CB 1.936 33.774 31.823 0.025 0.000 0.999 57 V HN 0.711 nan 8.190 nan 0.000 0.426 58 I N 1.234 121.827 120.570 0.038 0.000 3.108 58 I HA 0.868 5.037 4.170 -0.002 0.000 0.312 58 I C 0.201 176.335 176.117 0.028 0.000 1.095 58 I CA -0.600 60.718 61.300 0.031 0.000 1.000 58 I CB 2.537 40.557 38.000 0.034 0.000 1.229 58 I HN 0.651 nan 8.210 nan 0.000 0.454 59 T N -0.825 113.742 114.554 0.023 0.000 2.918 59 T HA 0.266 4.615 4.350 -0.002 0.000 0.283 59 T C 0.824 175.539 174.700 0.025 0.000 1.001 59 T CA -0.515 61.597 62.100 0.021 0.000 1.041 59 T CB 1.745 70.622 68.868 0.016 0.000 1.028 59 T HN 0.947 nan 8.240 nan 0.000 0.511 60 K N 0.457 120.871 120.400 0.023 0.000 2.103 60 K HA -0.196 4.123 4.320 -0.002 0.000 0.207 60 K C 1.188 177.809 176.600 0.035 0.000 1.048 60 K CA 1.910 58.213 56.287 0.027 0.000 0.930 60 K CB -0.357 32.156 32.500 0.021 0.000 0.716 60 K HN 0.614 nan 8.250 nan 0.000 0.444 61 D N 0.961 121.378 120.400 0.028 0.000 2.144 61 D HA -0.136 4.503 4.640 -0.002 0.000 0.199 61 D C 1.699 178.020 176.300 0.036 0.000 0.984 61 D CA 1.171 55.189 54.000 0.030 0.000 0.834 61 D CB -0.074 40.738 40.800 0.019 0.000 0.955 61 D HN 0.409 nan 8.370 nan 0.000 0.465 62 E N 0.455 120.672 120.200 0.028 0.000 2.077 62 E HA -0.120 4.229 4.350 -0.002 0.000 0.193 62 E C 2.072 178.690 176.600 0.030 0.000 0.989 62 E CA 1.090 57.504 56.400 0.022 0.000 0.800 62 E CB -0.060 29.648 29.700 0.013 0.000 0.746 62 E HN 0.204 nan 8.360 nan 0.000 0.452 63 A N 0.950 123.797 122.820 0.045 0.000 1.972 63 A HA -0.228 4.091 4.320 -0.002 0.000 0.219 63 A C 1.859 179.518 177.584 0.124 0.000 1.169 63 A CA 1.407 53.483 52.037 0.065 0.000 0.635 63 A CB -0.280 18.754 19.000 0.057 0.000 0.810 63 A HN 0.165 nan 8.150 nan 0.000 0.446 64 E N -0.786 119.491 120.200 0.129 0.000 2.112 64 E HA -0.113 4.236 4.350 -0.002 0.000 0.190 64 E C 2.032 178.749 176.600 0.194 0.000 0.979 64 E CA 1.044 57.564 56.400 0.201 0.000 0.814 64 E CB -0.032 29.751 29.700 0.138 0.000 0.762 64 E HN 0.664 nan 8.360 nan 0.000 0.460 65 K N 0.997 121.463 120.400 0.111 0.000 2.097 65 K HA -0.098 4.221 4.320 -0.002 0.000 0.205 65 K C 1.990 178.646 176.600 0.093 0.000 1.050 65 K CA 0.769 57.105 56.287 0.081 0.000 0.938 65 K CB 0.059 32.583 32.500 0.040 0.000 0.718 65 K HN 0.056 nan 8.250 nan 0.000 0.442 66 L N 0.115 121.380 121.223 0.071 0.000 2.056 66 L HA -0.131 4.208 4.340 -0.002 0.000 0.207 66 L C 2.418 179.431 176.870 0.237 0.000 1.078 66 L CA 0.719 55.568 54.840 0.015 0.000 0.749 66 L CB -0.582 41.330 42.059 -0.245 0.000 0.901 66 L HN 0.183 nan 8.230 nan 0.000 0.433 67 F N 1.863 121.903 119.950 0.150 0.000 2.095 67 F HA -0.222 4.304 4.527 -0.002 0.000 0.298 67 F C 2.458 178.439 175.800 0.301 0.000 1.104 67 F CA 1.449 59.608 58.000 0.266 0.000 1.232 67 F CB -0.656 38.485 39.000 0.236 0.000 0.987 67 F HN 0.119 nan 8.300 nan 0.000 0.475 68 N N 0.567 119.440 118.700 0.287 0.000 2.104 68 N HA -0.213 4.525 4.740 -0.002 0.000 0.190 68 N C 1.857 177.465 175.510 0.164 0.000 1.024 68 N CA 1.697 54.866 53.050 0.198 0.000 0.853 68 N CB -0.600 37.957 38.487 0.117 0.000 1.008 68 N HN 0.526 nan 8.380 nan 0.000 0.424 69 Q N 0.266 120.161 119.800 0.157 0.000 2.084 69 Q HA -0.105 4.234 4.340 -0.002 0.000 0.202 69 Q C 1.086 177.175 176.000 0.149 0.000 0.978 69 Q CA 1.147 57.026 55.803 0.126 0.000 0.844 69 Q CB -0.034 28.762 28.738 0.097 0.000 0.898 69 Q HN 0.372 nan 8.270 nan 0.000 0.426 70 D N -0.020 120.521 120.400 0.235 0.000 2.178 70 D HA -0.097 4.541 4.640 -0.002 0.000 0.202 70 D C 1.976 178.438 176.300 0.270 0.000 0.974 70 D CA 0.773 54.916 54.000 0.240 0.000 0.841 70 D CB -0.037 40.947 40.800 0.307 0.000 0.953 70 D HN 0.054 nan 8.370 nan 0.000 0.478 71 V N 1.122 121.170 119.914 0.224 0.000 2.307 71 V HA -0.211 3.908 4.120 -0.002 0.000 0.245 71 V C 2.171 178.271 176.094 0.011 0.000 1.045 71 V CA 1.673 63.978 62.300 0.009 0.000 1.024 71 V CB -0.412 31.076 31.823 -0.558 0.000 0.651 71 V HN 0.061 nan 8.190 nan 0.000 0.449 72 D N 0.552 120.978 120.400 0.043 0.000 2.106 72 D HA -0.195 4.444 4.640 -0.002 0.000 0.191 72 D C 2.136 178.450 176.300 0.025 0.000 0.997 72 D CA 1.826 55.849 54.000 0.039 0.000 0.834 72 D CB -0.210 40.624 40.800 0.057 0.000 0.956 72 D HN 0.357 nan 8.370 nan 0.000 0.448 73 A N 0.338 123.182 122.820 0.039 0.000 1.940 73 A HA -0.021 4.298 4.320 -0.002 0.000 0.219 73 A C 2.359 179.945 177.584 0.004 0.000 1.176 73 A CA 2.452 54.500 52.037 0.018 0.000 0.631 73 A CB -1.002 18.011 19.000 0.020 0.000 0.814 73 A HN 0.337 nan 8.150 nan 0.000 0.446 74 A N -0.675 122.162 122.820 0.028 0.000 1.873 74 A HA 0.022 4.341 4.320 -0.002 0.000 0.215 74 A C 2.237 179.812 177.584 -0.016 0.000 1.186 74 A CA 1.732 53.787 52.037 0.030 0.000 0.616 74 A CB -0.920 18.154 19.000 0.124 0.000 0.823 74 A HN 0.381 nan 8.150 nan 0.000 0.442 75 V N 0.067 119.962 119.914 -0.032 0.000 2.295 75 V HA -0.257 3.862 4.120 -0.002 0.000 0.246 75 V C 2.653 178.672 176.094 -0.125 0.000 1.049 75 V CA 2.237 64.479 62.300 -0.096 0.000 1.024 75 V CB -0.801 30.982 31.823 -0.067 0.000 0.648 75 V HN 0.513 nan 8.190 nan 0.000 0.447 76 R N 0.001 120.459 120.500 -0.070 0.000 2.092 76 R HA -0.081 4.258 4.340 -0.002 0.000 0.231 76 R C 2.452 178.713 176.300 -0.064 0.000 1.119 76 R CA 1.337 57.399 56.100 -0.063 0.000 0.970 76 R CB -0.747 29.534 30.300 -0.032 0.000 0.864 76 R HN 0.596 nan 8.270 nan 0.000 0.440 77 G N 1.169 109.938 108.800 -0.053 0.000 2.418 77 G HA2 -0.218 3.741 3.960 -0.002 0.000 0.217 77 G HA3 -0.218 3.741 3.960 -0.002 0.000 0.217 77 G C 1.447 176.311 174.900 -0.060 0.000 1.158 77 G CA 0.434 45.507 45.100 -0.046 0.000 0.771 77 G HN 0.140 nan 8.290 nan 0.000 0.545 78 I N 0.425 120.941 120.570 -0.091 0.000 2.127 78 I HA -0.157 4.012 4.170 -0.002 0.000 0.241 78 I C 2.690 178.725 176.117 -0.137 0.000 1.075 78 I CA 0.881 62.109 61.300 -0.119 0.000 1.334 78 I CB -0.179 37.692 38.000 -0.215 0.000 1.040 78 I HN 0.113 nan 8.210 nan 0.000 0.405 79 L N -0.133 120.979 121.223 -0.186 0.000 2.187 79 L HA -0.206 4.133 4.340 -0.002 0.000 0.213 79 L C 2.618 179.444 176.870 -0.073 0.000 1.100 79 L CA 1.191 55.942 54.840 -0.148 0.000 0.765 79 L CB -0.540 41.425 42.059 -0.156 0.000 0.904 79 L HN 0.229 nan 8.230 nan 0.000 0.437 80 R N -0.512 119.953 120.500 -0.059 0.000 2.173 80 R HA 0.017 4.356 4.340 -0.002 0.000 0.208 80 R C 0.952 177.237 176.300 -0.025 0.000 1.035 80 R CA -0.043 56.036 56.100 -0.035 0.000 1.004 80 R CB 0.135 30.416 30.300 -0.032 0.000 0.917 80 R HN 0.258 nan 8.270 nan 0.000 0.462 81 N N 0.561 119.246 118.700 -0.026 0.000 2.458 81 N HA 0.020 4.759 4.740 -0.002 0.000 0.270 81 N C 0.294 175.801 175.510 -0.004 0.000 1.102 81 N CA 0.172 53.214 53.050 -0.013 0.000 0.967 81 N CB 1.741 40.221 38.487 -0.011 0.000 1.078 81 N HN 0.085 nan 8.380 nan 0.000 0.471 82 A N 4.145 126.966 122.820 0.000 0.000 2.121 82 A HA -0.089 4.229 4.320 -0.002 0.000 0.218 82 A C 1.918 179.509 177.584 0.011 0.000 1.154 82 A CA 1.273 53.313 52.037 0.005 0.000 0.679 82 A CB 0.051 19.053 19.000 0.004 0.000 0.795 82 A HN 0.726 nan 8.150 nan 0.000 0.458 83 K N -0.874 119.534 120.400 0.013 0.000 2.242 83 K HA 0.321 4.640 4.320 -0.002 0.000 0.200 83 K C 1.646 178.264 176.600 0.029 0.000 1.050 83 K CA 0.385 56.684 56.287 0.020 0.000 0.981 83 K CB -0.056 32.458 32.500 0.022 0.000 0.795 83 K HN 0.424 nan 8.250 nan 0.000 0.477 84 L N 0.520 121.760 121.223 0.029 0.000 2.102 84 L HA -0.023 4.316 4.340 -0.002 0.000 0.202 84 L C 2.340 179.251 176.870 0.069 0.000 1.076 84 L CA 0.936 55.803 54.840 0.044 0.000 0.761 84 L CB -0.305 41.768 42.059 0.024 0.000 0.921 84 L HN 0.100 nan 8.230 nan 0.000 0.444 85 K N 0.719 121.143 120.400 0.039 0.000 2.034 85 K HA -0.197 4.122 4.320 -0.002 0.000 0.214 85 K C -0.585 176.076 176.600 0.102 0.000 1.051 85 K CA 2.064 58.382 56.287 0.051 0.000 0.931 85 K CB -0.917 31.589 32.500 0.010 0.000 0.715 85 K HN 0.163 nan 8.250 nan 0.000 0.446 86 P HA -0.123 nan 4.420 nan 0.000 0.218 86 P C 1.465 178.816 177.300 0.085 0.000 1.149 86 P CA 1.115 64.256 63.100 0.068 0.000 0.817 86 P CB -0.050 31.675 31.700 0.040 0.000 0.785 87 V N -0.977 118.993 119.914 0.093 0.000 2.307 87 V HA -0.254 3.864 4.120 -0.002 0.000 0.245 87 V C 2.578 178.761 176.094 0.147 0.000 1.045 87 V CA 1.717 64.075 62.300 0.097 0.000 1.024 87 V CB -1.670 30.199 31.823 0.077 0.000 0.651 87 V HN -0.033 nan 8.190 nan 0.000 0.449 88 Y N 1.520 121.849 120.300 0.048 0.000 2.128 88 Y HA -0.289 4.259 4.550 -0.003 0.000 0.284 88 Y C 2.459 178.388 175.900 0.049 0.000 1.154 88 Y CA 2.166 60.298 58.100 0.053 0.000 1.149 88 Y CB -0.351 38.131 38.460 0.038 0.000 0.976 88 Y HN 0.301 nan 8.280 nan 0.000 0.505 89 D N -0.665 119.881 120.400 0.244 0.000 2.133 89 D HA -0.215 4.424 4.640 -0.002 0.000 0.195 89 D C 2.413 178.751 176.300 0.064 0.000 0.997 89 D CA 1.862 55.950 54.000 0.147 0.000 0.840 89 D CB -0.618 40.255 40.800 0.122 0.000 0.947 89 D HN 0.495 nan 8.370 nan 0.000 0.452 90 S N -0.587 115.149 115.700 0.060 0.000 2.453 90 S HA -0.037 4.432 4.470 -0.002 0.000 0.231 90 S C 1.053 175.686 174.600 0.055 0.000 1.005 90 S CA 0.099 58.330 58.200 0.051 0.000 0.949 90 S CB -0.208 63.024 63.200 0.053 0.000 0.774 90 S HN 0.126 nan 8.310 nan 0.000 0.510 91 L N 2.879 124.111 121.223 0.014 0.000 2.399 91 L HA 0.380 4.719 4.340 -0.002 0.000 0.265 91 L C 0.617 177.439 176.870 -0.081 0.000 1.089 91 L CA -0.981 53.861 54.840 0.003 0.000 0.802 91 L CB 0.639 42.679 42.059 -0.032 0.000 1.180 91 L HN 0.372 nan 8.230 nan 0.000 0.454 92 D N 1.202 121.554 120.400 -0.079 0.000 2.369 92 D HA 0.019 4.658 4.640 -0.002 0.000 0.241 92 D C 0.725 176.917 176.300 -0.180 0.000 1.271 92 D CA -0.077 53.851 54.000 -0.119 0.000 0.942 92 D CB 1.366 42.089 40.800 -0.130 0.000 1.129 92 D HN 0.578 nan 8.370 nan 0.000 0.476 93 A N 0.569 123.295 122.820 -0.156 0.000 1.969 93 A HA -0.036 4.283 4.320 -0.002 0.000 0.218 93 A C 2.356 179.809 177.584 -0.218 0.000 1.169 93 A CA 0.974 52.919 52.037 -0.152 0.000 0.635 93 A CB -0.636 18.326 19.000 -0.063 0.000 0.810 93 A HN 0.428 nan 8.150 nan 0.000 0.445 94 V N 0.056 119.771 119.914 -0.331 0.000 2.323 94 V HA -0.220 3.899 4.120 -0.002 0.000 0.244 94 V C 2.543 178.303 176.094 -0.556 0.000 1.041 94 V CA 2.062 63.993 62.300 -0.616 0.000 1.025 94 V CB -0.781 30.528 31.823 -0.858 0.000 0.656 94 V HN 0.520 nan 8.190 nan 0.000 0.451 95 R N -0.228 120.023 120.500 -0.416 0.000 2.148 95 R HA -0.082 4.257 4.340 -0.002 0.000 0.227 95 R C 2.479 178.643 176.300 -0.226 0.000 1.103 95 R CA 1.019 56.927 56.100 -0.319 0.000 0.983 95 R CB -0.310 29.893 30.300 -0.161 0.000 0.874 95 R HN 0.481 nan 8.270 nan 0.000 0.451 96 R N 0.443 120.784 120.500 -0.264 0.000 2.096 96 R HA -0.066 4.273 4.340 -0.002 0.000 0.235 96 R C 2.330 178.550 176.300 -0.134 0.000 1.127 96 R CA 1.339 57.251 56.100 -0.313 0.000 0.968 96 R CB -0.321 29.610 30.300 -0.615 0.000 0.861 96 R HN 0.188 nan 8.270 nan 0.000 0.440 97 A N 1.169 123.891 122.820 -0.164 0.000 1.940 97 A HA -0.145 4.174 4.320 -0.002 0.000 0.219 97 A C 2.336 179.840 177.584 -0.135 0.000 1.176 97 A CA 1.730 53.719 52.037 -0.079 0.000 0.631 97 A CB -0.581 18.429 19.000 0.016 0.000 0.814 97 A HN 0.411 nan 8.150 nan 0.000 0.446 98 A N -0.580 122.047 122.820 -0.322 0.000 1.877 98 A HA -0.022 4.297 4.320 -0.002 0.000 0.216 98 A C 2.123 179.541 177.584 -0.276 0.000 1.186 98 A CA 1.674 53.415 52.037 -0.494 0.000 0.620 98 A CB -0.616 17.621 19.000 -1.272 0.000 0.822 98 A HN 0.619 nan 8.150 nan 0.000 0.443 99 L N 0.067 121.247 121.223 -0.071 0.000 2.046 99 L HA -0.097 4.242 4.340 -0.002 0.000 0.208 99 L C 2.209 179.145 176.870 0.110 0.000 1.077 99 L CA 1.650 56.599 54.840 0.180 0.000 0.747 99 L CB -0.339 41.896 42.059 0.293 0.000 0.896 99 L HN 0.448 nan 8.230 nan 0.000 0.432 100 I N -0.517 120.118 120.570 0.109 0.000 2.394 100 I HA -0.268 3.901 4.170 -0.002 0.000 0.251 100 I C 2.283 178.452 176.117 0.086 0.000 1.136 100 I CA 1.071 62.431 61.300 0.100 0.000 1.425 100 I CB -0.608 37.445 38.000 0.088 0.000 1.079 100 I HN 0.450 nan 8.210 nan 0.000 0.425 101 N N 1.684 120.411 118.700 0.045 0.000 2.084 101 N HA -0.178 4.561 4.740 -0.002 0.000 0.190 101 N C 1.980 177.568 175.510 0.128 0.000 1.030 101 N CA 1.676 54.771 53.050 0.074 0.000 0.849 101 N CB -0.092 38.424 38.487 0.050 0.000 1.012 101 N HN 0.256 nan 8.380 nan 0.000 0.423 102 M N 0.125 119.744 119.600 0.031 0.000 2.082 102 M HA -0.162 4.317 4.480 -0.002 0.000 0.258 102 M C 2.272 178.543 176.300 -0.048 0.000 1.069 102 M CA 1.315 56.550 55.300 -0.110 0.000 1.102 102 M CB -0.386 32.008 32.600 -0.343 0.000 1.336 102 M HN -0.052 nan 8.290 nan 0.000 0.404 103 V N -0.046 119.877 119.914 0.015 0.000 2.343 103 V HA -0.264 3.855 4.120 -0.002 0.000 0.247 103 V C 2.149 178.285 176.094 0.070 0.000 1.051 103 V CA 1.883 64.200 62.300 0.028 0.000 1.036 103 V CB -0.811 31.030 31.823 0.030 0.000 0.654 103 V HN 0.365 nan 8.190 nan 0.000 0.451 104 F N 0.770 120.724 119.950 0.008 0.000 2.095 104 F HA -0.268 4.257 4.527 -0.002 0.000 0.298 104 F C 2.585 178.422 175.800 0.060 0.000 1.104 104 F CA 2.493 60.518 58.000 0.043 0.000 1.232 104 F CB -0.268 38.772 39.000 0.066 0.000 0.987 104 F HN 0.142 nan 8.300 nan 0.000 0.475 105 Q N 0.044 120.031 119.800 0.312 0.000 2.049 105 Q HA -0.142 4.197 4.340 -0.002 0.000 0.198 105 Q C 1.603 177.663 176.000 0.099 0.000 0.971 105 Q CA 1.889 57.836 55.803 0.239 0.000 0.833 105 Q CB -0.064 28.863 28.738 0.314 0.000 0.896 105 Q HN 0.606 nan 8.270 nan 0.000 0.434 106 M N -2.008 117.613 119.600 0.035 0.000 2.502 106 M HA 0.450 4.929 4.480 -0.002 0.000 0.351 106 M C 0.260 176.562 176.300 0.004 0.000 1.118 106 M CA 0.147 55.464 55.300 0.028 0.000 0.952 106 M CB 1.185 33.815 32.600 0.050 0.000 1.424 106 M HN 0.121 nan 8.290 nan 0.000 0.529 107 G N 1.976 110.760 108.800 -0.026 0.000 2.785 107 G HA2 -0.237 3.722 3.960 -0.002 0.000 0.685 107 G HA3 -0.237 3.722 3.960 -0.002 0.000 0.685 107 G C 0.038 174.930 174.900 -0.013 0.000 1.480 107 G CA 0.228 45.308 45.100 -0.033 0.000 0.915 107 G HN 0.683 nan 8.290 nan 0.000 0.576 108 E N -0.323 119.868 120.200 -0.016 0.000 2.049 108 E HA -0.183 4.166 4.350 -0.002 0.000 0.198 108 E C 2.624 179.230 176.600 0.010 0.000 1.007 108 E CA 2.296 58.692 56.400 -0.006 0.000 0.809 108 E CB -0.278 29.413 29.700 -0.014 0.000 0.749 108 E HN 0.660 nan 8.360 nan 0.000 0.450 109 T N -0.075 114.483 114.554 0.007 0.000 2.665 109 T HA -0.178 4.171 4.350 -0.002 0.000 0.268 109 T C 1.706 176.434 174.700 0.046 0.000 1.035 109 T CA 1.370 63.480 62.100 0.018 0.000 1.151 109 T CB -0.837 68.035 68.868 0.006 0.000 0.862 109 T HN 0.459 nan 8.240 nan 0.000 0.438 110 G N 0.906 109.740 108.800 0.056 0.000 2.446 110 G HA2 -0.196 3.763 3.960 -0.002 0.000 0.217 110 G HA3 -0.196 3.763 3.960 -0.002 0.000 0.217 110 G C 1.707 176.740 174.900 0.223 0.000 1.168 110 G CA 1.056 46.225 45.100 0.115 0.000 0.771 110 G HN 0.457 nan 8.290 nan 0.000 0.551 111 V N 1.484 121.476 119.914 0.131 0.000 2.453 111 V HA -0.024 4.095 4.120 -0.002 0.000 0.247 111 V C 3.245 179.447 176.094 0.180 0.000 1.048 111 V CA 1.637 63.999 62.300 0.103 0.000 1.049 111 V CB -0.673 31.098 31.823 -0.087 0.000 0.672 111 V HN 0.466 nan 8.190 nan 0.000 0.457 112 A N 0.516 123.400 122.820 0.105 0.000 2.186 112 A HA -0.049 4.270 4.320 -0.002 0.000 0.219 112 A C 2.168 179.810 177.584 0.096 0.000 1.159 112 A CA 1.569 53.654 52.037 0.080 0.000 0.680 112 A CB -0.715 18.310 19.000 0.042 0.000 0.787 112 A HN 0.561 nan 8.150 nan 0.000 0.467 113 G N -2.279 106.601 108.800 0.134 0.000 2.939 113 G HA2 0.227 4.186 3.960 -0.002 0.000 0.210 113 G HA3 0.227 4.186 3.960 -0.002 0.000 0.210 113 G C 0.311 175.229 174.900 0.030 0.000 1.160 113 G CA -0.180 44.953 45.100 0.056 0.000 0.770 113 G HN 0.370 nan 8.290 nan 0.000 0.543 114 F N 2.442 122.377 119.950 -0.024 0.000 2.783 114 F HA 0.206 4.731 4.527 -0.003 0.000 0.338 114 F C 2.025 177.808 175.800 -0.029 0.000 1.178 114 F CA -0.168 57.817 58.000 -0.025 0.000 1.343 114 F CB -0.324 38.649 39.000 -0.046 0.000 1.496 114 F HN -0.062 nan 8.300 nan 0.000 0.583 115 T N -0.687 113.920 114.554 0.087 0.000 2.624 115 T HA -0.274 4.075 4.350 -0.002 0.000 0.268 115 T C 2.013 176.731 174.700 0.031 0.000 1.041 115 T CA 1.864 63.990 62.100 0.043 0.000 1.159 115 T CB -0.103 68.771 68.868 0.011 0.000 0.863 115 T HN 0.350 nan 8.240 nan 0.000 0.434 116 N N 0.795 119.512 118.700 0.028 0.000 2.142 116 N HA -0.009 4.730 4.740 -0.002 0.000 0.186 116 N C 2.247 177.766 175.510 0.015 0.000 1.023 116 N CA 0.988 54.047 53.050 0.014 0.000 0.852 116 N CB -0.585 37.906 38.487 0.008 0.000 0.998 116 N HN 0.265 nan 8.380 nan 0.000 0.424 117 S N 1.187 116.920 115.700 0.055 0.000 2.355 117 S HA 0.064 4.533 4.470 -0.002 0.000 0.222 117 S C 2.130 176.700 174.600 -0.049 0.000 1.031 117 S CA 0.592 58.805 58.200 0.022 0.000 0.993 117 S CB -0.235 63.021 63.200 0.093 0.000 0.859 117 S HN 0.224 nan 8.310 nan 0.000 0.453 118 L N 1.356 122.567 121.223 -0.020 0.000 2.079 118 L HA -0.135 4.204 4.340 -0.002 0.000 0.210 118 L C 2.704 179.545 176.870 -0.049 0.000 1.081 118 L CA 1.447 56.260 54.840 -0.046 0.000 0.752 118 L CB -0.575 41.484 42.059 0.000 0.000 0.896 118 L HN 0.313 nan 8.230 nan 0.000 0.433 119 R N 0.676 121.155 120.500 -0.037 0.000 2.092 119 R HA -0.144 4.195 4.340 -0.002 0.000 0.231 119 R C 2.208 178.458 176.300 -0.084 0.000 1.119 119 R CA 1.396 57.467 56.100 -0.048 0.000 0.970 119 R CB -0.200 30.079 30.300 -0.035 0.000 0.864 119 R HN 0.304 nan 8.270 nan 0.000 0.440 120 M N 0.643 120.187 119.600 -0.093 0.000 2.229 120 M HA -0.109 4.370 4.480 -0.002 0.000 0.264 120 M C 2.177 178.349 176.300 -0.213 0.000 1.063 120 M CA 1.354 56.570 55.300 -0.140 0.000 1.114 120 M CB -0.054 32.481 32.600 -0.108 0.000 1.387 120 M HN 0.207 nan 8.290 nan 0.000 0.420 121 L N -0.495 120.627 121.223 -0.169 0.000 2.072 121 L HA -0.206 4.133 4.340 -0.002 0.000 0.205 121 L C 2.576 179.355 176.870 -0.153 0.000 1.079 121 L CA 1.296 56.050 54.840 -0.143 0.000 0.752 121 L CB -0.578 41.407 42.059 -0.124 0.000 0.906 121 L HN 0.361 nan 8.230 nan 0.000 0.436 122 Q N 0.005 119.742 119.800 -0.105 0.000 2.170 122 Q HA -0.234 4.105 4.340 -0.002 0.000 0.203 122 Q C 1.862 177.778 176.000 -0.140 0.000 0.976 122 Q CA 1.392 57.149 55.803 -0.077 0.000 0.858 122 Q CB 0.141 28.853 28.738 -0.043 0.000 0.907 122 Q HN 0.525 nan 8.270 nan 0.000 0.433 123 Q N -0.131 119.548 119.800 -0.202 0.000 2.365 123 Q HA 0.024 4.363 4.340 -0.002 0.000 0.203 123 Q C -0.533 175.226 176.000 -0.402 0.000 0.929 123 Q CA 0.168 55.832 55.803 -0.231 0.000 0.948 123 Q CB 0.442 29.063 28.738 -0.195 0.000 1.043 123 Q HN 0.230 nan 8.270 nan 0.000 0.505 124 K N 0.292 120.292 120.400 -0.668 0.000 3.069 124 K HA -0.207 4.112 4.320 -0.002 0.000 0.267 124 K C -0.547 175.234 176.600 -1.365 0.000 1.082 124 K CA 0.587 56.025 56.287 -1.415 0.000 0.782 124 K CB -1.453 30.580 32.500 -0.779 0.000 1.230 124 K HN 0.246 nan 8.250 nan 0.000 0.488 125 R N 0.588 120.586 120.500 -0.837 0.000 3.235 125 R HA 0.088 4.427 4.340 -0.002 0.000 0.232 125 R C 0.763 176.843 176.300 -0.366 0.000 1.475 125 R CA -0.342 55.452 56.100 -0.509 0.000 1.405 125 R CB -0.226 29.912 30.300 -0.270 0.000 1.266 125 R HN 0.281 nan 8.270 nan 0.000 0.650 126 W N 1.130 122.420 121.300 -0.016 0.000 2.301 126 W HA -0.313 4.347 4.660 -0.000 0.000 0.325 126 W C 2.213 178.734 176.519 0.003 0.000 1.250 126 W CA 1.182 58.525 57.345 -0.003 0.000 1.261 126 W CB -0.479 28.994 29.460 0.020 0.000 1.157 126 W HN 0.458 nan 8.180 nan 0.000 0.473 127 A N 0.904 123.834 122.820 0.183 0.000 1.877 127 A HA -0.065 4.254 4.320 -0.002 0.000 0.216 127 A C 2.126 179.746 177.584 0.059 0.000 1.186 127 A CA 2.622 54.726 52.037 0.111 0.000 0.620 127 A CB -1.398 17.651 19.000 0.082 0.000 0.822 127 A HN 0.279 nan 8.150 nan 0.000 0.443 128 A N -0.164 122.667 122.820 0.018 0.000 1.908 128 A HA 0.130 4.449 4.320 -0.002 0.000 0.218 128 A C 2.500 180.088 177.584 0.007 0.000 1.181 128 A CA 2.193 54.228 52.037 -0.003 0.000 0.627 128 A CB -0.999 17.980 19.000 -0.036 0.000 0.818 128 A HN 1.058 nan 8.150 nan 0.000 0.445 129 A N -0.117 122.709 122.820 0.011 0.000 1.877 129 A HA 0.160 4.479 4.320 -0.002 0.000 0.216 129 A C 2.534 180.150 177.584 0.054 0.000 1.186 129 A CA 2.140 54.182 52.037 0.009 0.000 0.620 129 A CB -1.106 17.885 19.000 -0.015 0.000 0.822 129 A HN 1.098 nan 8.150 nan 0.000 0.443 130 A N -0.167 122.713 122.820 0.099 0.000 1.908 130 A HA 0.120 4.439 4.320 -0.002 0.000 0.218 130 A C 2.484 180.106 177.584 0.062 0.000 1.181 130 A CA 2.219 54.331 52.037 0.124 0.000 0.627 130 A CB -0.978 18.107 19.000 0.141 0.000 0.818 130 A HN 1.086 nan 8.150 nan 0.000 0.445 131 A N -0.432 122.409 122.820 0.034 0.000 1.930 131 A HA 0.235 4.554 4.320 -0.002 0.000 0.217 131 A C 2.448 180.028 177.584 -0.007 0.000 1.175 131 A CA 1.880 53.914 52.037 -0.006 0.000 0.627 131 A CB -0.814 18.186 19.000 -0.000 0.000 0.815 131 A HN 0.984 nan 8.150 nan 0.000 0.443 132 A N -0.310 122.525 122.820 0.026 0.000 1.897 132 A HA 0.080 4.399 4.320 -0.002 0.000 0.215 132 A C 2.079 179.725 177.584 0.103 0.000 1.181 132 A CA 1.229 53.293 52.037 0.046 0.000 0.620 132 A CB -0.545 18.484 19.000 0.048 0.000 0.821 132 A HN 0.434 nan 8.150 nan 0.000 0.443 133 L N -0.554 120.760 121.223 0.152 0.000 2.191 133 L HA -0.166 4.172 4.340 -0.002 0.000 0.212 133 L C 2.831 179.831 176.870 0.217 0.000 1.103 133 L CA 0.836 55.860 54.840 0.308 0.000 0.769 133 L CB -0.350 41.935 42.059 0.377 0.000 0.908 133 L HN 0.428 nan 8.230 nan 0.000 0.438 134 A N -0.370 122.402 122.820 -0.081 0.000 2.168 134 A HA -0.124 4.195 4.320 -0.002 0.000 0.215 134 A C 1.998 179.321 177.584 -0.435 0.000 1.152 134 A CA 1.061 52.732 52.037 -0.611 0.000 0.716 134 A CB -0.219 18.416 19.000 -0.610 0.000 0.794 134 A HN 0.329 nan 8.150 nan 0.000 0.465 135 K N 0.623 120.972 120.400 -0.085 0.000 2.372 135 K HA 0.100 4.419 4.320 -0.002 0.000 0.200 135 K C 0.299 176.962 176.600 0.105 0.000 1.022 135 K CA 0.314 56.605 56.287 0.005 0.000 1.125 135 K CB 0.437 32.942 32.500 0.008 0.000 0.855 135 K HN 0.545 nan 8.250 nan 0.000 0.524 136 S N 0.008 115.842 115.700 0.223 0.000 2.632 136 S HA 0.192 4.661 4.470 -0.002 0.000 0.267 136 S C 1.048 175.820 174.600 0.286 0.000 1.276 136 S CA -0.847 57.520 58.200 0.279 0.000 0.998 136 S CB 1.993 65.525 63.200 0.553 0.000 0.953 136 S HN 0.220 nan 8.310 nan 0.000 0.547 137 R N -0.155 120.479 120.500 0.224 0.000 2.091 137 R HA -0.156 4.183 4.340 -0.002 0.000 0.238 137 R C 2.055 178.522 176.300 0.278 0.000 1.136 137 R CA 1.806 58.026 56.100 0.200 0.000 0.959 137 R CB -0.556 29.833 30.300 0.148 0.000 0.856 137 R HN 0.870 nan 8.270 nan 0.000 0.437 138 W N 0.729 122.159 121.300 0.218 0.000 2.302 138 W HA -0.344 4.316 4.660 -0.000 0.000 0.320 138 W C 1.893 178.538 176.519 0.211 0.000 1.241 138 W CA 2.149 59.640 57.345 0.243 0.000 1.264 138 W CB -1.029 28.659 29.460 0.380 0.000 1.154 138 W HN 0.236 nan 8.180 nan 0.000 0.483 139 Y N 1.536 121.812 120.300 -0.041 0.000 2.181 139 Y HA -0.246 4.303 4.550 -0.002 0.000 0.288 139 Y C 2.175 177.962 175.900 -0.189 0.000 1.146 139 Y CA 2.752 60.659 58.100 -0.320 0.000 1.164 139 Y CB -0.986 37.426 38.460 -0.080 0.000 0.982 139 Y HN 0.041 nan 8.280 nan 0.000 0.515 140 N N -0.625 118.123 118.700 0.079 0.000 2.331 140 N HA -0.156 4.583 4.740 -0.002 0.000 0.180 140 N C 1.644 177.102 175.510 -0.087 0.000 1.019 140 N CA 1.122 54.179 53.050 0.011 0.000 0.881 140 N CB -0.034 38.522 38.487 0.115 0.000 0.972 140 N HN 0.383 nan 8.380 nan 0.000 0.435 141 Q N -0.443 119.314 119.800 -0.071 0.000 2.096 141 Q HA 0.038 4.377 4.340 -0.002 0.000 0.197 141 Q C 0.457 176.379 176.000 -0.130 0.000 0.964 141 Q CA 1.122 56.886 55.803 -0.065 0.000 0.838 141 Q CB 0.013 28.758 28.738 0.013 0.000 0.906 141 Q HN 0.421 nan 8.270 nan 0.000 0.444 142 T N -1.835 112.579 114.554 -0.233 0.000 3.410 142 T HA 0.297 4.646 4.350 -0.002 0.000 0.328 142 T C -2.372 172.069 174.700 -0.432 0.000 1.567 142 T CA -1.543 60.407 62.100 -0.249 0.000 1.626 142 T CB 1.324 70.101 68.868 -0.151 0.000 0.939 142 T HN -0.114 nan 8.240 nan 0.000 0.656 143 P HA -0.078 nan 4.420 nan 0.000 0.217 143 P C 1.259 178.272 177.300 -0.479 0.000 1.150 143 P CA 1.066 63.749 63.100 -0.694 0.000 0.832 143 P CB 0.207 31.538 31.700 -0.613 0.000 0.787 144 N N -0.275 118.250 118.700 -0.291 0.000 2.142 144 N HA -0.126 4.613 4.740 -0.002 0.000 0.186 144 N C 1.967 177.368 175.510 -0.183 0.000 1.023 144 N CA 1.009 53.940 53.050 -0.198 0.000 0.852 144 N CB -0.749 37.653 38.487 -0.141 0.000 0.998 144 N HN 0.187 nan 8.380 nan 0.000 0.424 145 R N 0.856 121.253 120.500 -0.172 0.000 2.066 145 R HA 0.014 4.353 4.340 -0.002 0.000 0.232 145 R C 2.001 178.231 176.300 -0.117 0.000 1.131 145 R CA 1.516 57.561 56.100 -0.091 0.000 0.955 145 R CB -0.357 29.938 30.300 -0.008 0.000 0.851 145 R HN 0.124 nan 8.270 nan 0.000 0.432 146 A N 1.249 123.847 122.820 -0.370 0.000 1.908 146 A HA -0.197 4.122 4.320 -0.002 0.000 0.218 146 A C 2.097 179.591 177.584 -0.150 0.000 1.181 146 A CA 1.806 53.486 52.037 -0.595 0.000 0.627 146 A CB -0.464 17.724 19.000 -1.353 0.000 0.818 146 A HN 0.419 nan 8.150 nan 0.000 0.445 147 K N -0.794 119.541 120.400 -0.108 0.000 2.097 147 K HA -0.116 4.203 4.320 -0.002 0.000 0.206 147 K C 2.374 178.992 176.600 0.029 0.000 1.049 147 K CA 1.349 57.664 56.287 0.046 0.000 0.933 147 K CB -0.153 32.346 32.500 -0.001 0.000 0.717 147 K HN 0.430 nan 8.250 nan 0.000 0.442 148 R N 0.162 120.636 120.500 -0.043 0.000 2.073 148 R HA -0.118 4.221 4.340 -0.002 0.000 0.234 148 R C 2.276 178.633 176.300 0.094 0.000 1.134 148 R CA 1.497 57.542 56.100 -0.090 0.000 0.952 148 R CB -0.525 29.565 30.300 -0.351 0.000 0.850 148 R HN 0.025 nan 8.270 nan 0.000 0.433 149 V N 1.510 121.537 119.914 0.189 0.000 2.295 149 V HA -0.250 3.869 4.120 -0.002 0.000 0.246 149 V C 2.314 178.529 176.094 0.201 0.000 1.049 149 V CA 1.776 64.211 62.300 0.226 0.000 1.024 149 V CB -0.446 31.617 31.823 0.401 0.000 0.648 149 V HN 0.267 nan 8.190 nan 0.000 0.447 150 I N 0.097 120.862 120.570 0.326 0.000 2.163 150 I HA -0.265 3.904 4.170 -0.002 0.000 0.243 150 I C 2.549 178.811 176.117 0.242 0.000 1.085 150 I CA 2.017 63.539 61.300 0.371 0.000 1.347 150 I CB -0.632 37.566 38.000 0.330 0.000 1.044 150 I HN 0.302 nan 8.210 nan 0.000 0.408 151 T N -0.182 114.458 114.554 0.144 0.000 2.833 151 T HA -0.149 4.199 4.350 -0.002 0.000 0.269 151 T C 1.850 176.570 174.700 0.033 0.000 1.054 151 T CA 1.834 63.984 62.100 0.082 0.000 1.135 151 T CB -0.305 68.592 68.868 0.048 0.000 0.869 151 T HN 0.399 nan 8.240 nan 0.000 0.466 152 T N 1.579 116.137 114.554 0.007 0.000 2.777 152 T HA -0.011 4.338 4.350 -0.002 0.000 0.266 152 T C 1.515 176.087 174.700 -0.213 0.000 1.040 152 T CA 0.921 62.940 62.100 -0.135 0.000 1.141 152 T CB -0.389 68.384 68.868 -0.159 0.000 0.868 152 T HN 0.259 nan 8.240 nan 0.000 0.444 153 F N 1.303 121.207 119.950 -0.076 0.000 2.128 153 F HA 0.143 4.670 4.527 -0.001 0.000 0.295 153 F C 2.588 178.273 175.800 -0.192 0.000 1.100 153 F CA 0.491 58.417 58.000 -0.123 0.000 1.260 153 F CB -0.506 38.520 39.000 0.043 0.000 1.009 153 F HN -0.044 nan 8.300 nan 0.000 0.476 154 R N -0.185 120.412 120.500 0.161 0.000 2.083 154 R HA -0.193 4.146 4.340 -0.002 0.000 0.237 154 R C 2.286 178.526 176.300 -0.100 0.000 1.137 154 R CA 2.297 58.455 56.100 0.097 0.000 0.951 154 R CB -0.539 29.830 30.300 0.115 0.000 0.851 154 R HN 0.443 nan 8.270 nan 0.000 0.434 155 T N -4.369 110.104 114.554 -0.135 0.000 3.039 155 T HA 0.143 4.492 4.350 -0.002 0.000 0.250 155 T C 1.335 175.861 174.700 -0.291 0.000 1.052 155 T CA 0.893 62.885 62.100 -0.179 0.000 1.125 155 T CB 0.528 69.340 68.868 -0.094 0.000 0.908 155 T HN 0.436 nan 8.240 nan 0.000 0.473 156 G N 1.489 110.072 108.800 -0.361 0.000 2.148 156 G HA2 -0.217 3.742 3.960 -0.002 0.000 0.254 156 G HA3 -0.217 3.742 3.960 -0.002 0.000 0.254 156 G C 0.292 174.964 174.900 -0.379 0.000 0.981 156 G CA 0.884 45.736 45.100 -0.413 0.000 0.670 156 G HN 1.280 nan 8.290 nan 0.000 0.528 157 T N -4.169 110.197 114.554 -0.313 0.000 2.927 157 T HA 0.590 4.939 4.350 -0.002 0.000 0.286 157 T C 0.402 174.957 174.700 -0.242 0.000 1.040 157 T CA -0.456 61.488 62.100 -0.259 0.000 1.010 157 T CB 1.465 70.279 68.868 -0.090 0.000 1.177 157 T HN 0.313 nan 8.240 nan 0.000 0.546 158 W N 0.242 121.540 121.300 -0.002 0.000 3.325 158 W HA 0.256 4.915 4.660 -0.001 0.000 0.370 158 W C 0.947 177.530 176.519 0.108 0.000 1.169 158 W CA -0.618 56.757 57.345 0.050 0.000 1.874 158 W CB 0.071 29.541 29.460 0.016 0.000 1.076 158 W HN 0.733 nan 8.180 nan 0.000 0.684 159 D N 1.033 121.578 120.400 0.242 0.000 2.149 159 D HA -0.243 4.396 4.640 -0.002 0.000 0.194 159 D C 2.239 178.620 176.300 0.134 0.000 1.001 159 D CA 1.915 56.009 54.000 0.156 0.000 0.849 159 D CB -0.647 40.199 40.800 0.076 0.000 0.939 159 D HN 0.198 nan 8.370 nan 0.000 0.449 160 A N -0.512 122.381 122.820 0.121 0.000 2.125 160 A HA -0.175 4.144 4.320 -0.002 0.000 0.219 160 A C 1.356 178.844 177.584 -0.162 0.000 1.156 160 A CA 1.020 53.031 52.037 -0.043 0.000 0.671 160 A CB -0.595 18.340 19.000 -0.110 0.000 0.794 160 A HN 0.305 nan 8.150 nan 0.000 0.459 161 Y N -0.590 119.770 120.300 0.100 0.000 2.467 161 Y HA 0.243 4.791 4.550 -0.002 0.000 0.250 161 Y C 1.043 176.965 175.900 0.036 0.000 1.155 161 Y CA -0.160 57.981 58.100 0.069 0.000 1.249 161 Y CB 0.426 38.942 38.460 0.092 0.000 1.146 161 Y HN 0.088 nan 8.280 nan 0.000 0.524 162 K N 0.000 120.507 120.400 0.179 0.000 2.780 162 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 162 K CA 0.000 56.332 56.287 0.075 0.000 0.838 162 K CB 0.000 32.552 32.500 0.087 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543