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 168l_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNCNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRCALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDAAA AALAAAAWYN 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 0.000 175.810 176.300 -0.816 0.000 1.140 1 M CA 0.000 54.745 55.300 -0.924 0.000 0.988 1 M CB 0.000 31.391 32.600 -2.015 0.000 1.302 2 N N 1.260 119.429 118.700 -0.885 0.000 3.127 2 N HA 0.328 5.068 4.740 -0.000 0.000 0.239 2 N C -0.133 175.162 175.510 -0.358 0.000 1.407 2 N CA -0.721 52.105 53.050 -0.374 0.000 0.891 2 N CB 0.315 38.721 38.487 -0.135 0.000 1.447 2 N HN 0.654 nan 8.380 nan 0.000 0.507 3 I N 0.068 120.636 120.570 -0.002 0.000 2.248 3 I HA -0.177 3.993 4.170 -0.000 0.000 0.248 3 I C 1.834 177.936 176.117 -0.024 0.000 1.107 3 I CA 1.379 62.724 61.300 0.075 0.000 1.373 3 I CB -0.242 37.893 38.000 0.226 0.000 1.055 3 I HN 0.601 nan 8.210 nan 0.000 0.418 4 F N 0.987 120.820 119.950 -0.195 0.000 2.146 4 F HA -0.203 4.324 4.527 -0.000 0.000 0.298 4 F C 2.382 177.838 175.800 -0.572 0.000 1.096 4 F CA 1.567 59.178 58.000 -0.648 0.000 1.275 4 F CB -0.236 38.474 39.000 -0.483 0.000 1.008 4 F HN 0.000 nan 8.300 nan 0.000 0.480 5 E N 0.473 120.592 120.200 -0.135 0.000 2.077 5 E HA -0.257 4.093 4.350 -0.000 0.000 0.193 5 E C 2.259 178.610 176.600 -0.415 0.000 0.989 5 E CA 1.620 57.886 56.400 -0.224 0.000 0.800 5 E CB -0.628 28.927 29.700 -0.242 0.000 0.746 5 E HN 0.624 nan 8.360 nan 0.000 0.452 6 M N -0.435 118.858 119.600 -0.511 0.000 2.296 6 M HA -0.089 4.391 4.480 -0.000 0.000 0.265 6 M C 1.595 177.618 176.300 -0.462 0.000 1.064 6 M CA 1.152 56.075 55.300 -0.628 0.000 1.109 6 M CB 0.118 32.344 32.600 -0.623 0.000 1.396 6 M HN 0.024 nan 8.290 nan 0.000 0.430 7 L N -0.290 120.650 121.223 -0.473 0.000 2.298 7 L HA 0.053 4.393 4.340 -0.000 0.000 0.209 7 L C 2.736 179.336 176.870 -0.450 0.000 1.084 7 L CA 0.422 55.013 54.840 -0.415 0.000 0.816 7 L CB -0.564 41.238 42.059 -0.429 0.000 0.967 7 L HN 0.337 nan 8.230 nan 0.000 0.460 8 R N 1.019 121.110 120.500 -0.681 0.000 2.103 8 R HA -0.205 4.135 4.340 -0.000 0.000 0.242 8 R C 2.135 178.260 176.300 -0.291 0.000 1.142 8 R CA 1.883 57.636 56.100 -0.578 0.000 0.960 8 R CB -0.404 29.512 30.300 -0.640 0.000 0.858 8 R HN 0.322 nan 8.270 nan 0.000 0.439 9 I N 0.939 121.366 120.570 -0.239 0.000 2.286 9 I HA -0.215 3.955 4.170 -0.000 0.000 0.245 9 I C 1.371 177.467 176.117 -0.036 0.000 1.104 9 I CA 1.298 62.543 61.300 -0.092 0.000 1.397 9 I CB -0.213 37.791 38.000 0.007 0.000 1.072 9 I HN 0.135 nan 8.210 nan 0.000 0.417 10 D N 0.153 120.529 120.400 -0.039 0.000 2.355 10 D HA -0.039 4.601 4.640 -0.000 0.000 0.218 10 D C 1.442 177.751 176.300 0.016 0.000 1.004 10 D CA 0.791 54.811 54.000 0.034 0.000 0.880 10 D CB 0.242 41.100 40.800 0.096 0.000 0.911 10 D HN 0.434 nan 8.370 nan 0.000 0.528 11 E N -0.809 119.367 120.200 -0.039 0.000 2.679 11 E HA 0.237 4.587 4.350 -0.000 0.000 0.221 11 E C 0.532 177.102 176.600 -0.049 0.000 0.928 11 E CA 0.025 56.426 56.400 0.003 0.000 1.296 11 E CB 1.729 31.468 29.700 0.065 0.000 1.235 11 E HN 0.087 nan 8.360 nan 0.000 0.622 12 G N 2.465 111.194 108.800 -0.119 0.000 3.051 12 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.686 12 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.686 12 G C -0.553 174.257 174.900 -0.149 0.000 1.461 12 G CA -0.219 44.794 45.100 -0.144 0.000 1.129 12 G HN 0.128 nan 8.290 nan 0.000 0.601 13 L N 2.710 123.832 121.223 -0.168 0.000 2.281 13 L HA 0.604 4.944 4.340 -0.000 0.000 0.285 13 L C 0.816 177.631 176.870 -0.091 0.000 1.074 13 L CA -0.435 54.335 54.840 -0.116 0.000 0.817 13 L CB 0.474 42.468 42.059 -0.109 0.000 1.168 13 L HN 0.601 nan 8.230 nan 0.000 0.434 14 R N 6.164 126.616 120.500 -0.079 0.000 2.343 14 R HA 0.331 4.671 4.340 -0.000 0.000 0.320 14 R C -0.220 176.096 176.300 0.028 0.000 0.956 14 R CA -0.539 55.490 56.100 -0.118 0.000 0.836 14 R CB 1.342 31.398 30.300 -0.406 0.000 1.151 14 R HN 0.712 nan 8.270 nan 0.000 0.450 15 L N 1.851 123.094 121.223 0.034 0.000 2.728 15 L HA 0.275 4.615 4.340 -0.000 0.000 0.235 15 L C 0.577 177.505 176.870 0.096 0.000 1.197 15 L CA 0.346 55.230 54.840 0.074 0.000 0.992 15 L CB -0.084 42.005 42.059 0.050 0.000 1.263 15 L HN 0.323 nan 8.230 nan 0.000 0.484 16 K N 0.867 121.347 120.400 0.133 0.000 2.525 16 K HA 0.354 4.674 4.320 -0.000 0.000 0.254 16 K C -0.429 176.331 176.600 0.267 0.000 0.934 16 K CA -0.780 55.597 56.287 0.150 0.000 0.802 16 K CB 2.135 34.694 32.500 0.099 0.000 1.295 16 K HN -0.103 nan 8.250 nan 0.000 0.433 17 I N 5.193 125.884 120.570 0.202 0.000 3.114 17 I HA -0.201 3.969 4.170 -0.000 0.000 0.320 17 I C -0.254 176.046 176.117 0.304 0.000 1.230 17 I CA 0.867 62.280 61.300 0.188 0.000 1.440 17 I CB -0.595 37.423 38.000 0.030 0.000 1.334 17 I HN 0.523 nan 8.210 nan 0.000 0.532 18 Y N 4.946 125.360 120.300 0.190 0.000 2.625 18 Y HA 0.698 5.248 4.550 0.000 0.000 0.338 18 Y C -1.104 174.917 175.900 0.202 0.000 1.123 18 Y CA -1.736 56.472 58.100 0.181 0.000 1.046 18 Y CB 0.934 39.459 38.460 0.108 0.000 1.299 18 Y HN 0.295 nan 8.280 nan 0.000 0.464 19 K N 1.598 122.029 120.400 0.051 0.000 2.095 19 K HA 0.356 4.676 4.320 -0.000 0.000 0.252 19 K C -1.036 175.537 176.600 -0.046 0.000 0.977 19 K CA -0.835 55.372 56.287 -0.133 0.000 0.900 19 K CB 0.904 33.312 32.500 -0.153 0.000 1.060 19 K HN 0.821 nan 8.250 nan 0.000 0.449 20 D N -1.012 119.317 120.400 -0.118 0.000 2.494 20 D HA 0.007 4.647 4.640 -0.000 0.000 0.259 20 D C 0.937 177.208 176.300 -0.048 0.000 1.109 20 D CA -0.627 53.365 54.000 -0.013 0.000 1.040 20 D CB 0.313 41.112 40.800 -0.001 0.000 1.175 20 D HN 0.563 nan 8.370 nan 0.000 0.584 21 T N -2.865 111.686 114.554 -0.005 0.000 2.946 21 T HA -0.165 4.185 4.350 -0.000 0.000 0.271 21 T C 0.951 175.594 174.700 -0.094 0.000 1.104 21 T CA 1.190 63.276 62.100 -0.024 0.000 1.114 21 T CB -0.309 68.567 68.868 0.014 0.000 0.867 21 T HN 0.510 nan 8.240 nan 0.000 0.513 22 E N 0.345 120.442 120.200 -0.171 0.000 2.476 22 E HA 0.278 4.628 4.350 -0.000 0.000 0.199 22 E C 1.543 177.772 176.600 -0.619 0.000 1.021 22 E CA 0.284 56.472 56.400 -0.353 0.000 0.907 22 E CB 0.319 29.802 29.700 -0.362 0.000 0.974 22 E HN 0.675 nan 8.360 nan 0.000 0.489 23 G N 1.715 110.255 108.800 -0.433 0.000 2.153 23 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.252 23 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.252 23 G C -0.224 174.372 174.900 -0.506 0.000 0.994 23 G CA 0.237 45.087 45.100 -0.416 0.000 0.698 23 G HN 0.154 nan 8.290 nan 0.000 0.521 24 Y N -0.287 119.856 120.300 -0.261 0.000 2.319 24 Y HA 0.535 5.085 4.550 0.000 0.000 0.328 24 Y C 0.971 176.638 175.900 -0.389 0.000 1.133 24 Y CA -1.741 56.170 58.100 -0.314 0.000 1.265 24 Y CB 0.250 38.602 38.460 -0.179 0.000 1.218 24 Y HN 0.185 nan 8.280 nan 0.000 0.508 25 Y N 1.715 122.031 120.300 0.026 0.000 2.721 25 Y HA 0.128 4.678 4.550 -0.000 0.000 0.329 25 Y C 0.789 176.568 175.900 -0.202 0.000 1.211 25 Y CA 0.288 58.327 58.100 -0.102 0.000 1.512 25 Y CB -0.099 38.330 38.460 -0.052 0.000 1.249 25 Y HN 0.520 nan 8.280 nan 0.000 0.549 26 T N 4.391 118.799 114.554 -0.244 0.000 2.883 26 T HA 0.719 5.069 4.350 -0.000 0.000 0.296 26 T C -1.403 173.111 174.700 -0.310 0.000 1.117 26 T CA -0.665 61.197 62.100 -0.398 0.000 1.006 26 T CB 2.062 70.550 68.868 -0.635 0.000 1.191 26 T HN 0.411 nan 8.240 nan 0.000 0.508 27 I N -0.060 120.570 120.570 0.099 0.000 2.918 27 I HA 0.589 4.759 4.170 -0.000 0.000 0.301 27 I C 0.681 177.050 176.117 0.419 0.000 1.312 27 I CA 0.700 62.218 61.300 0.363 0.000 1.007 27 I CB 1.561 39.711 38.000 0.250 0.000 1.281 27 I HN 0.858 nan 8.210 nan 0.000 0.440 28 G N 5.737 114.754 108.800 0.361 0.000 2.677 28 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.321 28 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.321 28 G C 0.238 175.271 174.900 0.222 0.000 1.181 28 G CA 0.702 45.951 45.100 0.248 0.000 0.965 28 G HN 0.800 nan 8.290 nan 0.000 0.548 29 I N 2.581 123.307 120.570 0.260 0.000 2.692 29 I HA 0.502 4.672 4.170 -0.000 0.000 0.285 29 I C 1.210 177.565 176.117 0.397 0.000 1.191 29 I CA 0.644 62.088 61.300 0.240 0.000 1.128 29 I CB 0.512 38.577 38.000 0.110 0.000 1.585 29 I HN 1.700 nan 8.210 nan 0.000 0.558 30 G N 2.387 111.419 108.800 0.386 0.000 2.176 30 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.252 30 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.252 30 G C 0.069 175.144 174.900 0.291 0.000 1.024 30 G CA -0.111 45.194 45.100 0.342 0.000 0.755 30 G HN 0.673 nan 8.290 nan 0.000 0.507 31 H N -0.208 118.984 119.070 0.203 0.000 2.800 31 H HA 0.533 5.089 4.556 -0.000 0.000 0.291 31 H C 0.647 176.015 175.328 0.066 0.000 1.076 31 H CA -0.732 55.392 56.048 0.128 0.000 1.452 31 H CB 0.611 30.454 29.762 0.136 0.000 1.461 31 H HN 0.292 nan 8.280 nan 0.000 0.488 32 L N 7.278 128.261 121.223 -0.399 0.000 2.407 32 L HA 0.038 4.378 4.340 -0.000 0.000 0.282 32 L C 0.448 177.069 176.870 -0.415 0.000 1.110 32 L CA -0.133 54.516 54.840 -0.320 0.000 0.863 32 L CB 0.190 42.105 42.059 -0.241 0.000 1.207 32 L HN 0.832 nan 8.230 nan 0.000 0.454 33 L N 3.435 124.543 121.223 -0.191 0.000 2.095 33 L HA 0.085 4.425 4.340 -0.000 0.000 0.204 33 L C 0.973 177.793 176.870 -0.085 0.000 1.080 33 L CA 0.822 55.592 54.840 -0.117 0.000 0.759 33 L CB -0.259 41.808 42.059 0.014 0.000 0.914 33 L HN 0.691 nan 8.230 nan 0.000 0.439 34 T N -2.119 112.408 114.554 -0.045 0.000 2.907 34 T HA 0.187 4.537 4.350 -0.000 0.000 0.344 34 T C -0.481 174.159 174.700 -0.101 0.000 1.675 34 T CA -0.701 61.361 62.100 -0.062 0.000 1.076 34 T CB 1.420 70.297 68.868 0.015 0.000 1.483 34 T HN -0.035 nan 8.240 nan 0.000 0.487 35 K N 1.249 121.517 120.400 -0.220 0.000 2.404 35 K HA 0.228 4.548 4.320 -0.000 0.000 0.194 35 K C 0.736 177.304 176.600 -0.053 0.000 1.023 35 K CA 0.003 56.072 56.287 -0.363 0.000 1.094 35 K CB 0.340 32.433 32.500 -0.678 0.000 0.841 35 K HN 0.559 nan 8.250 nan 0.000 0.523 36 S N 1.932 117.644 115.700 0.019 0.000 2.545 36 S HA 0.213 4.683 4.470 -0.000 0.000 0.275 36 S C -2.248 172.433 174.600 0.135 0.000 1.299 36 S CA -1.449 56.791 58.200 0.067 0.000 1.048 36 S CB 0.687 63.918 63.200 0.051 0.000 0.938 36 S HN -0.059 nan 8.310 nan 0.000 0.496 37 P HA 0.147 nan 4.420 nan 0.000 0.235 37 P C -0.649 176.773 177.300 0.203 0.000 1.720 37 P CA 0.144 63.317 63.100 0.122 0.000 1.003 37 P CB -0.728 31.015 31.700 0.071 0.000 1.968 38 S N 1.618 117.509 115.700 0.319 0.000 2.720 38 S HA 0.234 4.704 4.470 -0.000 0.000 0.278 38 S C 0.561 175.230 174.600 0.115 0.000 1.172 38 S CA -0.694 57.645 58.200 0.230 0.000 1.019 38 S CB 0.835 64.098 63.200 0.105 0.000 1.049 38 S HN -0.045 nan 8.310 nan 0.000 0.483 39 L N 5.210 126.411 121.223 -0.036 0.000 1.971 39 L HA -0.085 4.255 4.340 -0.000 0.000 0.215 39 L C 2.547 179.263 176.870 -0.257 0.000 1.072 39 L CA 2.687 57.288 54.840 -0.398 0.000 0.758 39 L CB -1.331 40.594 42.059 -0.223 0.000 0.889 39 L HN 0.982 nan 8.230 nan 0.000 0.433 40 N N -0.386 118.247 118.700 -0.113 0.000 2.272 40 N HA -0.207 4.533 4.740 -0.000 0.000 0.185 40 N C 1.601 177.071 175.510 -0.066 0.000 1.014 40 N CA 1.539 54.543 53.050 -0.076 0.000 0.870 40 N CB 0.021 38.486 38.487 -0.037 0.000 0.975 40 N HN 0.466 nan 8.380 nan 0.000 0.433 41 A N 0.817 123.607 122.820 -0.049 0.000 1.930 41 A HA 0.170 4.490 4.320 -0.000 0.000 0.217 41 A C 2.498 180.055 177.584 -0.045 0.000 1.175 41 A CA 1.456 53.480 52.037 -0.023 0.000 0.627 41 A CB -0.803 18.208 19.000 0.018 0.000 0.815 41 A HN 0.511 nan 8.150 nan 0.000 0.443 42 A N 0.217 122.963 122.820 -0.122 0.000 1.858 42 A HA -0.169 4.151 4.320 -0.000 0.000 0.216 42 A C 2.040 179.562 177.584 -0.102 0.000 1.190 42 A CA 1.842 53.794 52.037 -0.141 0.000 0.617 42 A CB -0.515 18.231 19.000 -0.424 0.000 0.827 42 A HN 0.492 nan 8.150 nan 0.000 0.443 43 K N 0.285 120.600 120.400 -0.141 0.000 2.360 43 K HA -0.129 4.191 4.320 -0.000 0.000 0.201 43 K C 2.164 178.740 176.600 -0.040 0.000 1.046 43 K CA 1.473 57.710 56.287 -0.084 0.000 0.940 43 K CB -0.123 32.324 32.500 -0.088 0.000 0.748 43 K HN 0.682 nan 8.250 nan 0.000 0.465 44 S N -0.066 115.613 115.700 -0.034 0.000 2.483 44 S HA 0.044 4.514 4.470 -0.000 0.000 0.221 44 S C 1.623 176.224 174.600 0.002 0.000 1.030 44 S CA 0.001 58.193 58.200 -0.013 0.000 0.925 44 S CB 0.196 63.388 63.200 -0.012 0.000 0.795 44 S HN 0.082 nan 8.310 nan 0.000 0.511 45 E N 1.352 121.556 120.200 0.005 0.000 2.204 45 E HA 0.014 4.364 4.350 -0.000 0.000 0.194 45 E C 1.874 178.502 176.600 0.047 0.000 0.989 45 E CA 0.473 56.888 56.400 0.025 0.000 0.824 45 E CB -0.482 29.233 29.700 0.024 0.000 0.756 45 E HN 0.466 nan 8.360 nan 0.000 0.477 46 L N 1.862 123.107 121.223 0.038 0.000 1.994 46 L HA -0.181 4.159 4.340 -0.000 0.000 0.208 46 L C 1.534 178.429 176.870 0.041 0.000 1.071 46 L CA 1.971 56.842 54.840 0.053 0.000 0.745 46 L CB -0.596 41.483 42.059 0.034 0.000 0.892 46 L HN -0.076 nan 8.230 nan 0.000 0.431 47 D N -0.239 120.174 120.400 0.023 0.000 2.117 47 D HA -0.171 4.469 4.640 -0.000 0.000 0.197 47 D C 2.074 178.385 176.300 0.019 0.000 0.987 47 D CA 1.356 55.367 54.000 0.017 0.000 0.829 47 D CB -0.098 40.707 40.800 0.008 0.000 0.961 47 D HN 0.437 nan 8.370 nan 0.000 0.460 48 K N 0.724 121.136 120.400 0.021 0.000 2.362 48 K HA 0.056 4.376 4.320 -0.000 0.000 0.200 48 K C 1.995 178.612 176.600 0.028 0.000 1.046 48 K CA 0.626 56.926 56.287 0.021 0.000 0.952 48 K CB 0.143 32.655 32.500 0.020 0.000 0.753 48 K HN 0.015 nan 8.250 nan 0.000 0.466 49 A N 2.150 124.995 122.820 0.041 0.000 1.855 49 A HA -0.120 4.200 4.320 -0.000 0.000 0.215 49 A C 2.134 179.731 177.584 0.021 0.000 1.191 49 A CA 1.473 53.540 52.037 0.050 0.000 0.613 49 A CB -0.409 18.643 19.000 0.087 0.000 0.829 49 A HN 0.392 nan 8.150 nan 0.000 0.442 50 I N -4.701 115.882 120.570 0.021 0.000 3.790 50 I HA 0.458 4.628 4.170 -0.000 0.000 0.305 50 I C 1.062 177.186 176.117 0.011 0.000 1.253 50 I CA 0.445 61.752 61.300 0.012 0.000 1.355 50 I CB -0.461 37.550 38.000 0.018 0.000 1.137 50 I HN 0.462 nan 8.210 nan 0.000 0.435 51 G N 3.785 112.593 108.800 0.014 0.000 2.905 51 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.245 51 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.245 51 G C -0.244 174.662 174.900 0.009 0.000 1.004 51 G CA 0.262 45.369 45.100 0.011 0.000 1.089 51 G HN 1.102 nan 8.290 nan 0.000 0.456 52 R N -0.163 120.343 120.500 0.010 0.000 3.399 52 R HA 0.150 4.490 4.340 -0.000 0.000 0.279 52 R C 0.069 176.374 176.300 0.008 0.000 0.944 52 R CA -0.148 55.957 56.100 0.008 0.000 0.819 52 R CB -0.578 29.726 30.300 0.008 0.000 1.379 52 R HN 0.905 nan 8.270 nan 0.000 0.531 53 N N 0.432 119.135 118.700 0.006 0.000 2.938 53 N HA 0.031 4.771 4.740 -0.000 0.000 0.286 53 N C 0.436 175.950 175.510 0.007 0.000 1.316 53 N CA 0.231 53.284 53.050 0.005 0.000 1.063 53 N CB -0.277 38.212 38.487 0.003 0.000 1.388 53 N HN 0.582 nan 8.380 nan 0.000 0.545 54 C N -0.921 118.385 119.300 0.010 0.000 2.413 54 C HA -0.068 4.392 4.460 -0.000 0.000 0.277 54 C C 1.104 176.101 174.990 0.012 0.000 1.265 54 C CA 0.048 59.075 59.018 0.014 0.000 1.752 54 C CB -2.036 25.717 27.740 0.022 0.000 1.998 54 C HN 0.879 nan 8.230 nan 0.000 0.489 55 N N -0.046 118.657 118.700 0.005 0.000 2.641 55 N HA -0.056 4.684 4.740 -0.000 0.000 0.267 55 N C 0.621 176.132 175.510 0.001 0.000 1.087 55 N CA 0.852 53.902 53.050 -0.001 0.000 0.731 55 N CB -1.048 37.438 38.487 -0.001 0.000 0.886 55 N HN 1.014 nan 8.380 nan 0.000 0.547 56 G N -0.983 107.816 108.800 -0.001 0.000 2.179 56 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.257 56 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.257 56 G C -0.056 174.865 174.900 0.034 0.000 1.010 56 G CA 0.447 45.550 45.100 0.005 0.000 0.736 56 G HN 1.094 nan 8.290 nan 0.000 0.513 57 V N -0.200 119.737 119.914 0.037 0.000 3.147 57 V HA 0.791 4.911 4.120 -0.000 0.000 0.299 57 V C 0.181 176.304 176.094 0.048 0.000 1.302 57 V CA -0.608 61.721 62.300 0.048 0.000 1.015 57 V CB 2.096 33.941 31.823 0.037 0.000 1.086 57 V HN 0.866 nan 8.190 nan 0.000 0.437 58 I N -0.881 119.723 120.570 0.058 0.000 3.264 58 I HA 0.878 5.048 4.170 -0.000 0.000 0.315 58 I C 0.189 176.334 176.117 0.047 0.000 1.154 58 I CA -0.799 60.533 61.300 0.053 0.000 0.962 58 I CB 2.404 40.445 38.000 0.068 0.000 1.265 58 I HN 0.732 nan 8.210 nan 0.000 0.463 59 T N -0.926 113.650 114.554 0.038 0.000 2.904 59 T HA 0.232 4.582 4.350 -0.000 0.000 0.290 59 T C 0.922 175.646 174.700 0.040 0.000 1.018 59 T CA -0.485 61.632 62.100 0.029 0.000 1.075 59 T CB 1.416 70.293 68.868 0.014 0.000 0.986 59 T HN 0.762 nan 8.240 nan 0.000 0.523 60 K N 1.150 121.569 120.400 0.031 0.000 2.044 60 K HA -0.170 4.150 4.320 -0.000 0.000 0.210 60 K C 1.578 178.196 176.600 0.029 0.000 1.049 60 K CA 2.064 58.378 56.287 0.045 0.000 0.927 60 K CB -0.775 31.741 32.500 0.026 0.000 0.713 60 K HN 0.759 nan 8.250 nan 0.000 0.443 61 D N 0.522 120.913 120.400 -0.015 0.000 2.084 61 D HA -0.164 4.476 4.640 -0.000 0.000 0.194 61 D C 1.956 178.253 176.300 -0.006 0.000 0.990 61 D CA 1.119 55.092 54.000 -0.045 0.000 0.826 61 D CB -0.168 40.602 40.800 -0.049 0.000 0.971 61 D HN 0.390 nan 8.370 nan 0.000 0.453 62 E N 1.012 121.222 120.200 0.016 0.000 2.049 62 E HA -0.209 4.141 4.350 -0.000 0.000 0.198 62 E C 2.192 178.830 176.600 0.062 0.000 1.007 62 E CA 1.343 57.761 56.400 0.030 0.000 0.809 62 E CB -0.152 29.567 29.700 0.032 0.000 0.749 62 E HN 0.215 nan 8.360 nan 0.000 0.450 63 A N 1.224 124.100 122.820 0.095 0.000 1.892 63 A HA -0.335 3.985 4.320 -0.000 0.000 0.218 63 A C 2.082 179.805 177.584 0.232 0.000 1.188 63 A CA 1.945 54.077 52.037 0.157 0.000 0.631 63 A CB -0.665 18.438 19.000 0.171 0.000 0.822 63 A HN 0.309 nan 8.150 nan 0.000 0.447 64 E N -0.194 120.123 120.200 0.195 0.000 2.097 64 E HA -0.324 4.026 4.350 -0.000 0.000 0.196 64 E C 2.056 178.767 176.600 0.185 0.000 1.000 64 E CA 1.942 58.434 56.400 0.153 0.000 0.804 64 E CB -0.109 29.452 29.700 -0.230 0.000 0.740 64 E HN 0.654 nan 8.360 nan 0.000 0.454 65 K N 0.808 121.266 120.400 0.096 0.000 2.002 65 K HA -0.172 4.148 4.320 -0.000 0.000 0.209 65 K C 2.107 178.752 176.600 0.075 0.000 1.048 65 K CA 1.630 57.958 56.287 0.069 0.000 0.930 65 K CB -0.599 31.915 32.500 0.023 0.000 0.714 65 K HN 0.150 nan 8.250 nan 0.000 0.438 66 L N -0.056 121.197 121.223 0.050 0.000 2.012 66 L HA -0.113 4.227 4.340 -0.000 0.000 0.210 66 L C 2.492 179.386 176.870 0.038 0.000 1.073 66 L CA 1.644 56.443 54.840 -0.069 0.000 0.748 66 L CB -0.769 41.170 42.059 -0.199 0.000 0.891 66 L HN 0.196 nan 8.230 nan 0.000 0.431 67 F N 1.222 121.224 119.950 0.087 0.000 2.091 67 F HA -0.299 4.228 4.527 0.000 0.000 0.299 67 F C 2.497 178.412 175.800 0.191 0.000 1.103 67 F CA 1.818 59.937 58.000 0.198 0.000 1.228 67 F CB -0.472 38.693 39.000 0.276 0.000 0.984 67 F HN 0.117 nan 8.300 nan 0.000 0.477 68 N N 0.467 119.264 118.700 0.162 0.000 2.036 68 N HA -0.241 4.499 4.740 -0.000 0.000 0.195 68 N C 1.833 177.319 175.510 -0.040 0.000 1.037 68 N CA 2.093 55.166 53.050 0.039 0.000 0.855 68 N CB -0.587 37.960 38.487 0.099 0.000 1.033 68 N HN 0.565 nan 8.380 nan 0.000 0.423 69 Q N 0.631 120.418 119.800 -0.021 0.000 2.077 69 Q HA -0.183 4.157 4.340 -0.000 0.000 0.206 69 Q C 1.282 177.253 176.000 -0.047 0.000 0.989 69 Q CA 1.323 57.105 55.803 -0.034 0.000 0.853 69 Q CB -0.286 28.422 28.738 -0.050 0.000 0.907 69 Q HN 0.380 nan 8.270 nan 0.000 0.418 70 D N 0.607 120.973 120.400 -0.058 0.000 2.087 70 D HA -0.131 4.509 4.640 -0.000 0.000 0.192 70 D C 2.144 178.378 176.300 -0.111 0.000 0.993 70 D CA 1.064 55.023 54.000 -0.068 0.000 0.828 70 D CB -0.503 40.309 40.800 0.021 0.000 0.968 70 D HN 0.025 nan 8.370 nan 0.000 0.448 71 V N 1.604 121.445 119.914 -0.121 0.000 2.324 71 V HA -0.266 3.854 4.120 -0.000 0.000 0.250 71 V C 1.934 178.025 176.094 -0.005 0.000 1.060 71 V CA 1.931 64.220 62.300 -0.018 0.000 1.042 71 V CB -0.441 31.213 31.823 -0.281 0.000 0.650 71 V HN 0.113 nan 8.190 nan 0.000 0.450 72 D N 0.165 120.544 120.400 -0.036 0.000 2.084 72 D HA -0.145 4.495 4.640 -0.000 0.000 0.194 72 D C 2.282 178.558 176.300 -0.040 0.000 0.990 72 D CA 1.773 55.761 54.000 -0.021 0.000 0.826 72 D CB -0.548 40.240 40.800 -0.019 0.000 0.971 72 D HN 0.418 nan 8.370 nan 0.000 0.453 73 A N 1.254 124.040 122.820 -0.058 0.000 1.903 73 A HA -0.227 4.093 4.320 -0.000 0.000 0.219 73 A C 2.338 179.863 177.584 -0.097 0.000 1.191 73 A CA 3.085 55.078 52.037 -0.073 0.000 0.638 73 A CB -0.990 17.960 19.000 -0.082 0.000 0.823 73 A HN 0.277 nan 8.150 nan 0.000 0.451 74 A N -0.715 122.030 122.820 -0.125 0.000 1.851 74 A HA -0.054 4.266 4.320 -0.000 0.000 0.216 74 A C 2.255 179.776 177.584 -0.106 0.000 1.195 74 A CA 2.112 54.068 52.037 -0.134 0.000 0.622 74 A CB -1.195 17.737 19.000 -0.112 0.000 0.831 74 A HN 0.566 nan 8.150 nan 0.000 0.444 75 V N -0.131 119.732 119.914 -0.086 0.000 2.332 75 V HA -0.303 3.817 4.120 -0.000 0.000 0.248 75 V C 2.597 178.598 176.094 -0.156 0.000 1.055 75 V CA 2.378 64.587 62.300 -0.152 0.000 1.038 75 V CB -0.922 30.858 31.823 -0.072 0.000 0.651 75 V HN 0.556 nan 8.190 nan 0.000 0.450 76 R N 0.104 120.549 120.500 -0.092 0.000 2.103 76 R HA -0.183 4.157 4.340 -0.000 0.000 0.234 76 R C 2.503 178.752 176.300 -0.085 0.000 1.132 76 R CA 2.031 58.087 56.100 -0.072 0.000 0.925 76 R CB -1.051 29.217 30.300 -0.053 0.000 0.842 76 R HN 0.577 nan 8.270 nan 0.000 0.430 77 G N 0.985 109.733 108.800 -0.088 0.000 2.476 77 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.218 77 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.218 77 G C 1.463 176.305 174.900 -0.097 0.000 1.164 77 G CA 1.309 46.359 45.100 -0.083 0.000 0.768 77 G HN 0.295 nan 8.290 nan 0.000 0.560 78 I N 0.560 121.045 120.570 -0.141 0.000 2.113 78 I HA -0.252 3.918 4.170 -0.000 0.000 0.242 78 I C 2.800 178.811 176.117 -0.176 0.000 1.064 78 I CA 1.058 62.242 61.300 -0.193 0.000 1.320 78 I CB -0.436 37.370 38.000 -0.325 0.000 1.028 78 I HN 0.153 nan 8.210 nan 0.000 0.406 79 L N 0.123 121.241 121.223 -0.176 0.000 1.989 79 L HA -0.204 4.136 4.340 -0.000 0.000 0.211 79 L C 2.416 179.253 176.870 -0.054 0.000 1.071 79 L CA 1.364 56.147 54.840 -0.096 0.000 0.749 79 L CB -0.655 41.368 42.059 -0.060 0.000 0.890 79 L HN 0.131 nan 8.230 nan 0.000 0.431 80 R N 0.581 121.048 120.500 -0.055 0.000 2.425 80 R HA -0.077 4.263 4.340 -0.000 0.000 0.206 80 R C 0.146 176.427 176.300 -0.033 0.000 1.117 80 R CA 0.144 56.221 56.100 -0.038 0.000 1.098 80 R CB -0.512 29.765 30.300 -0.039 0.000 0.843 80 R HN 0.252 nan 8.270 nan 0.000 0.480 81 N N -0.831 117.848 118.700 -0.035 0.000 2.399 81 N HA 0.165 4.905 4.740 -0.000 0.000 0.284 81 N C 0.190 175.694 175.510 -0.010 0.000 1.025 81 N CA 0.042 53.078 53.050 -0.024 0.000 0.885 81 N CB 1.705 40.174 38.487 -0.031 0.000 1.339 81 N HN -0.019 nan 8.380 nan 0.000 0.487 82 A N 4.841 127.658 122.820 -0.004 0.000 1.859 82 A HA -0.210 4.110 4.320 -0.000 0.000 0.217 82 A C 1.762 179.352 177.584 0.010 0.000 1.198 82 A CA 1.643 53.682 52.037 0.003 0.000 0.629 82 A CB -0.359 18.642 19.000 0.002 0.000 0.830 82 A HN 0.817 nan 8.150 nan 0.000 0.446 83 K N -0.491 119.915 120.400 0.010 0.000 2.097 83 K HA -0.020 4.300 4.320 -0.000 0.000 0.205 83 K C 1.919 178.535 176.600 0.027 0.000 1.050 83 K CA 1.385 57.683 56.287 0.018 0.000 0.938 83 K CB -0.404 32.106 32.500 0.018 0.000 0.718 83 K HN 0.490 nan 8.250 nan 0.000 0.442 84 L N 1.217 122.452 121.223 0.021 0.000 2.071 84 L HA -0.052 4.288 4.340 -0.000 0.000 0.201 84 L C 2.518 179.423 176.870 0.058 0.000 1.076 84 L CA 0.824 55.683 54.840 0.033 0.000 0.755 84 L CB -0.581 41.481 42.059 0.006 0.000 0.915 84 L HN 0.079 nan 8.230 nan 0.000 0.445 85 K N 0.226 120.647 120.400 0.035 0.000 2.008 85 K HA -0.285 4.035 4.320 -0.000 0.000 0.231 85 K C -0.329 176.343 176.600 0.119 0.000 1.031 85 K CA 3.026 59.350 56.287 0.062 0.000 0.995 85 K CB -1.527 30.995 32.500 0.036 0.000 0.747 85 K HN 0.181 nan 8.250 nan 0.000 0.447 86 P HA -0.168 nan 4.420 nan 0.000 0.218 86 P C 1.624 178.980 177.300 0.094 0.000 1.152 86 P CA 1.345 64.490 63.100 0.075 0.000 0.857 86 P CB -0.064 31.664 31.700 0.047 0.000 0.787 87 V N -1.879 118.100 119.914 0.107 0.000 2.453 87 V HA -0.212 3.908 4.120 -0.000 0.000 0.247 87 V C 2.440 178.640 176.094 0.178 0.000 1.048 87 V CA 1.536 63.907 62.300 0.117 0.000 1.049 87 V CB -1.146 30.732 31.823 0.092 0.000 0.672 87 V HN 0.027 nan 8.190 nan 0.000 0.457 88 Y N 0.564 120.896 120.300 0.054 0.000 2.337 88 Y HA -0.116 4.434 4.550 -0.000 0.000 0.293 88 Y C 2.280 178.214 175.900 0.056 0.000 1.123 88 Y CA 1.501 59.638 58.100 0.062 0.000 1.201 88 Y CB 0.015 38.508 38.460 0.055 0.000 1.011 88 Y HN 0.289 nan 8.280 nan 0.000 0.545 89 D N -0.680 119.835 120.400 0.192 0.000 2.144 89 D HA -0.186 4.454 4.640 -0.000 0.000 0.199 89 D C 2.366 178.672 176.300 0.010 0.000 0.984 89 D CA 1.612 55.661 54.000 0.081 0.000 0.834 89 D CB -0.326 40.536 40.800 0.104 0.000 0.955 89 D HN 0.404 nan 8.370 nan 0.000 0.465 90 S N -0.483 115.242 115.700 0.041 0.000 2.428 90 S HA -0.024 4.446 4.470 -0.000 0.000 0.230 90 S C 1.217 175.848 174.600 0.052 0.000 1.014 90 S CA 0.005 58.236 58.200 0.051 0.000 0.957 90 S CB -0.098 63.146 63.200 0.074 0.000 0.784 90 S HN 0.084 nan 8.310 nan 0.000 0.499 91 L N 1.576 122.804 121.223 0.008 0.000 2.464 91 L HA 0.313 4.653 4.340 -0.000 0.000 0.224 91 L C -0.286 176.526 176.870 -0.096 0.000 1.219 91 L CA -0.110 54.723 54.840 -0.011 0.000 0.831 91 L CB 0.051 42.097 42.059 -0.022 0.000 1.284 91 L HN 0.480 nan 8.230 nan 0.000 0.522 92 D N -1.301 119.023 120.400 -0.126 0.000 2.542 92 D HA 0.475 5.115 4.640 -0.000 0.000 0.252 92 D C 0.418 176.614 176.300 -0.175 0.000 1.222 92 D CA -0.087 53.825 54.000 -0.146 0.000 0.895 92 D CB 1.737 42.460 40.800 -0.127 0.000 1.207 92 D HN 0.662 nan 8.370 nan 0.000 0.558 93 A N 1.963 124.688 122.820 -0.158 0.000 1.318 93 A HA -0.399 3.921 4.320 -0.000 0.000 0.373 93 A C 1.949 179.460 177.584 -0.121 0.000 4.836 93 A CA 2.744 54.712 52.037 -0.114 0.000 0.972 93 A CB -1.509 17.457 19.000 -0.056 0.000 0.684 93 A HN 0.722 nan 8.150 nan 0.000 0.563 94 V N -0.552 119.236 119.914 -0.210 0.000 2.283 94 V HA -0.172 3.948 4.120 -0.000 0.000 0.243 94 V C 2.523 178.394 176.094 -0.372 0.000 1.039 94 V CA 2.596 64.658 62.300 -0.398 0.000 1.016 94 V CB -0.546 30.919 31.823 -0.596 0.000 0.650 94 V HN 0.649 nan 8.190 nan 0.000 0.449 95 R N -0.628 119.697 120.500 -0.292 0.000 2.241 95 R HA -0.056 4.284 4.340 -0.000 0.000 0.224 95 R C 2.344 178.619 176.300 -0.042 0.000 1.101 95 R CA 0.951 56.945 56.100 -0.177 0.000 0.995 95 R CB -0.204 30.039 30.300 -0.095 0.000 0.870 95 R HN 0.491 nan 8.270 nan 0.000 0.463 96 R N -0.502 119.945 120.500 -0.088 0.000 2.093 96 R HA -0.035 4.305 4.340 -0.000 0.000 0.224 96 R C 2.291 178.650 176.300 0.099 0.000 1.101 96 R CA 1.186 57.283 56.100 -0.005 0.000 0.979 96 R CB -0.374 29.793 30.300 -0.222 0.000 0.877 96 R HN 0.234 nan 8.270 nan 0.000 0.441 97 C N 0.791 120.097 119.300 0.011 0.000 2.398 97 C HA -0.163 4.297 4.460 -0.000 0.000 0.276 97 C C 2.976 177.962 174.990 -0.007 0.000 1.222 97 C CA 0.962 60.011 59.018 0.052 0.000 1.746 97 C CB -1.108 26.685 27.740 0.087 0.000 2.039 97 C HN 0.594 nan 8.230 nan 0.000 0.470 98 A N 0.199 122.920 122.820 -0.165 0.000 1.859 98 A HA -0.219 4.101 4.320 -0.000 0.000 0.217 98 A C 2.026 179.545 177.584 -0.108 0.000 1.198 98 A CA 2.042 53.873 52.037 -0.344 0.000 0.629 98 A CB -0.918 17.457 19.000 -1.043 0.000 0.830 98 A HN 0.463 nan 8.150 nan 0.000 0.446 99 L N -0.180 121.119 121.223 0.127 0.000 2.081 99 L HA -0.187 4.153 4.340 -0.000 0.000 0.212 99 L C 2.354 179.332 176.870 0.181 0.000 1.080 99 L CA 1.630 56.625 54.840 0.258 0.000 0.754 99 L CB -0.473 41.800 42.059 0.358 0.000 0.893 99 L HN 0.486 nan 8.230 nan 0.000 0.433 100 I N -1.035 119.649 120.570 0.191 0.000 2.127 100 I HA -0.346 3.824 4.170 -0.000 0.000 0.241 100 I C 2.421 178.704 176.117 0.278 0.000 1.075 100 I CA 1.444 62.884 61.300 0.233 0.000 1.334 100 I CB -0.629 37.508 38.000 0.227 0.000 1.040 100 I HN 0.414 nan 8.210 nan 0.000 0.405 101 N N 1.320 120.106 118.700 0.144 0.000 2.021 101 N HA -0.252 4.488 4.740 -0.000 0.000 0.198 101 N C 1.982 177.608 175.510 0.193 0.000 1.041 101 N CA 2.138 55.265 53.050 0.129 0.000 0.862 101 N CB -0.190 38.340 38.487 0.073 0.000 1.048 101 N HN 0.271 nan 8.380 nan 0.000 0.427 102 M N 0.147 119.805 119.600 0.097 0.000 2.065 102 M HA -0.169 4.311 4.480 -0.000 0.000 0.259 102 M C 2.336 178.665 176.300 0.050 0.000 1.069 102 M CA 1.347 56.637 55.300 -0.017 0.000 1.110 102 M CB -0.414 32.058 32.600 -0.213 0.000 1.328 102 M HN -0.026 nan 8.290 nan 0.000 0.405 103 V N -0.111 119.855 119.914 0.086 0.000 2.469 103 V HA -0.281 3.839 4.120 -0.000 0.000 0.251 103 V C 2.086 178.242 176.094 0.104 0.000 1.064 103 V CA 1.847 64.192 62.300 0.075 0.000 1.066 103 V CB -0.765 31.096 31.823 0.063 0.000 0.667 103 V HN 0.281 nan 8.190 nan 0.000 0.461 104 F N 0.120 120.089 119.950 0.031 0.000 2.075 104 F HA -0.227 4.300 4.527 -0.000 0.000 0.297 104 F C 2.658 178.499 175.800 0.069 0.000 1.113 104 F CA 2.357 60.389 58.000 0.054 0.000 1.218 104 F CB -0.368 38.683 39.000 0.085 0.000 0.984 104 F HN 0.094 nan 8.300 nan 0.000 0.472 105 Q N -0.393 119.571 119.800 0.273 0.000 2.230 105 Q HA -0.129 4.211 4.340 -0.000 0.000 0.202 105 Q C 1.021 177.107 176.000 0.143 0.000 0.963 105 Q CA 1.415 57.345 55.803 0.212 0.000 0.866 105 Q CB 0.100 28.985 28.738 0.245 0.000 0.931 105 Q HN 0.468 nan 8.270 nan 0.000 0.452 106 M N -1.556 118.099 119.600 0.091 0.000 2.449 106 M HA 0.329 4.809 4.480 -0.000 0.000 0.410 106 M C 0.292 176.624 176.300 0.054 0.000 1.079 106 M CA 0.130 55.480 55.300 0.082 0.000 0.922 106 M CB 1.791 34.443 32.600 0.086 0.000 1.676 106 M HN 0.076 nan 8.290 nan 0.000 0.572 107 G N 1.745 110.561 108.800 0.027 0.000 2.801 107 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.686 107 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.686 107 G C 0.193 175.099 174.900 0.010 0.000 1.507 107 G CA -0.012 45.087 45.100 -0.001 0.000 0.980 107 G HN 0.567 nan 8.290 nan 0.000 0.589 108 E N 0.301 120.496 120.200 -0.009 0.000 2.068 108 E HA -0.280 4.070 4.350 -0.000 0.000 0.207 108 E C 2.805 179.418 176.600 0.021 0.000 1.032 108 E CA 2.410 58.809 56.400 -0.002 0.000 0.839 108 E CB -0.459 29.230 29.700 -0.019 0.000 0.758 108 E HN 0.765 nan 8.360 nan 0.000 0.457 109 T N 0.472 115.035 114.554 0.015 0.000 2.649 109 T HA -0.267 4.083 4.350 -0.000 0.000 0.268 109 T C 1.871 176.596 174.700 0.042 0.000 1.036 109 T CA 1.500 63.612 62.100 0.020 0.000 1.157 109 T CB -1.049 67.826 68.868 0.012 0.000 0.861 109 T HN 0.440 nan 8.240 nan 0.000 0.445 110 G N 1.976 110.812 108.800 0.060 0.000 2.575 110 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.215 110 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.215 110 G C 1.825 176.848 174.900 0.204 0.000 1.262 110 G CA 1.812 46.975 45.100 0.105 0.000 0.807 110 G HN 0.539 nan 8.290 nan 0.000 0.567 111 V N 0.417 120.443 119.914 0.186 0.000 2.278 111 V HA -0.211 3.909 4.120 -0.000 0.000 0.251 111 V C 3.118 179.351 176.094 0.232 0.000 1.062 111 V CA 2.301 64.717 62.300 0.193 0.000 1.038 111 V CB -1.634 30.193 31.823 0.007 0.000 0.646 111 V HN 0.495 nan 8.190 nan 0.000 0.447 112 A N 1.209 124.101 122.820 0.120 0.000 2.084 112 A HA -0.011 4.309 4.320 -0.000 0.000 0.221 112 A C 2.319 179.953 177.584 0.083 0.000 1.161 112 A CA 1.992 54.077 52.037 0.080 0.000 0.653 112 A CB -1.365 17.659 19.000 0.039 0.000 0.802 112 A HN 0.718 nan 8.150 nan 0.000 0.457 113 G N -0.504 108.355 108.800 0.098 0.000 2.434 113 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.214 113 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.214 113 G C 0.622 175.507 174.900 -0.024 0.000 1.202 113 G CA 0.447 45.540 45.100 -0.012 0.000 0.788 113 G HN 0.417 nan 8.290 nan 0.000 0.539 114 F N 2.865 122.794 119.950 -0.034 0.000 2.292 114 F HA -0.006 4.521 4.527 -0.000 0.000 0.358 114 F C 2.117 177.897 175.800 -0.034 0.000 1.170 114 F CA 0.349 58.328 58.000 -0.035 0.000 1.262 114 F CB -1.362 37.600 39.000 -0.063 0.000 1.727 114 F HN -0.022 nan 8.300 nan 0.000 0.682 115 T N 0.337 114.928 114.554 0.062 0.000 2.474 115 T HA -0.289 4.061 4.350 -0.000 0.000 0.254 115 T C 1.972 176.692 174.700 0.034 0.000 1.191 115 T CA 1.895 64.018 62.100 0.038 0.000 1.231 115 T CB -0.275 68.595 68.868 0.003 0.000 0.865 115 T HN 0.537 nan 8.240 nan 0.000 0.398 116 N N 0.680 119.392 118.700 0.019 0.000 2.258 116 N HA -0.125 4.615 4.740 -0.000 0.000 0.187 116 N C 2.145 177.661 175.510 0.009 0.000 1.012 116 N CA 0.849 53.903 53.050 0.007 0.000 0.870 116 N CB -0.201 38.286 38.487 0.000 0.000 0.977 116 N HN 0.191 nan 8.380 nan 0.000 0.434 117 S N 1.368 117.095 115.700 0.046 0.000 2.351 117 S HA -0.046 4.424 4.470 -0.000 0.000 0.220 117 S C 2.027 176.610 174.600 -0.028 0.000 1.035 117 S CA 0.847 59.072 58.200 0.041 0.000 1.031 117 S CB -0.219 63.077 63.200 0.159 0.000 0.928 117 S HN 0.205 nan 8.310 nan 0.000 0.433 118 L N 1.104 122.325 121.223 -0.003 0.000 2.042 118 L HA -0.190 4.150 4.340 -0.000 0.000 0.210 118 L C 2.684 179.532 176.870 -0.036 0.000 1.076 118 L CA 1.657 56.478 54.840 -0.032 0.000 0.749 118 L CB -0.866 41.200 42.059 0.012 0.000 0.893 118 L HN 0.332 nan 8.230 nan 0.000 0.432 119 R N 0.323 120.808 120.500 -0.025 0.000 2.115 119 R HA -0.224 4.116 4.340 -0.000 0.000 0.239 119 R C 2.266 178.522 176.300 -0.073 0.000 1.133 119 R CA 1.811 57.889 56.100 -0.038 0.000 0.935 119 R CB -0.648 29.632 30.300 -0.033 0.000 0.853 119 R HN 0.312 nan 8.270 nan 0.000 0.433 120 M N 0.732 120.279 119.600 -0.089 0.000 2.149 120 M HA -0.160 4.320 4.480 -0.000 0.000 0.261 120 M C 2.365 178.540 176.300 -0.209 0.000 1.064 120 M CA 1.599 56.813 55.300 -0.144 0.000 1.102 120 M CB -0.451 32.078 32.600 -0.118 0.000 1.369 120 M HN 0.137 nan 8.290 nan 0.000 0.408 121 L N -0.174 120.967 121.223 -0.137 0.000 2.042 121 L HA -0.279 4.061 4.340 -0.000 0.000 0.210 121 L C 2.773 179.614 176.870 -0.048 0.000 1.076 121 L CA 1.527 56.340 54.840 -0.045 0.000 0.749 121 L CB -0.663 41.350 42.059 -0.077 0.000 0.893 121 L HN 0.451 nan 8.230 nan 0.000 0.432 122 Q N -0.095 119.672 119.800 -0.055 0.000 1.975 122 Q HA -0.244 4.096 4.340 -0.000 0.000 0.205 122 Q C 1.734 177.669 176.000 -0.108 0.000 0.990 122 Q CA 1.673 57.455 55.803 -0.037 0.000 0.845 122 Q CB -0.145 28.578 28.738 -0.025 0.000 0.913 122 Q HN 0.598 nan 8.270 nan 0.000 0.420 123 Q N 1.103 120.805 119.800 -0.163 0.000 2.476 123 Q HA -0.029 4.311 4.340 -0.000 0.000 0.215 123 Q C -0.500 175.270 176.000 -0.383 0.000 0.966 123 Q CA 0.325 56.006 55.803 -0.203 0.000 0.976 123 Q CB -0.274 28.361 28.738 -0.171 0.000 0.988 123 Q HN 0.254 nan 8.270 nan 0.000 0.526 124 K N 0.815 120.855 120.400 -0.600 0.000 3.100 124 K HA -0.206 4.114 4.320 -0.000 0.000 0.261 124 K C -0.412 175.221 176.600 -1.612 0.000 0.920 124 K CA 0.676 56.114 56.287 -1.415 0.000 0.683 124 K CB -1.388 30.765 32.500 -0.578 0.000 1.349 124 K HN 0.321 nan 8.250 nan 0.000 0.473 125 R N 0.365 120.225 120.500 -1.067 0.000 3.171 125 R HA 0.097 4.436 4.340 -0.000 0.000 0.241 125 R C 0.533 176.566 176.300 -0.445 0.000 1.421 125 R CA -0.239 55.489 56.100 -0.619 0.000 1.444 125 R CB -0.176 29.931 30.300 -0.322 0.000 1.247 125 R HN 0.327 nan 8.270 nan 0.000 0.636 126 W N 0.325 121.623 121.300 -0.004 0.000 2.611 126 W HA -0.077 4.583 4.660 -0.000 0.000 0.251 126 W C 0.652 177.185 176.519 0.023 0.000 1.265 126 W CA -0.030 57.324 57.345 0.015 0.000 1.295 126 W CB 0.239 29.717 29.460 0.030 0.000 1.129 126 W HN 0.460 nan 8.180 nan 0.000 0.630 127 D N -0.034 120.445 120.400 0.132 0.000 2.468 127 D HA 0.016 4.656 4.640 -0.000 0.000 0.243 127 D C 2.373 178.706 176.300 0.054 0.000 0.994 127 D CA 1.366 55.423 54.000 0.096 0.000 0.932 127 D CB -0.874 39.962 40.800 0.061 0.000 1.078 127 D HN -0.081 nan 8.370 nan 0.000 0.473 128 A N 1.256 124.077 122.820 0.001 0.000 1.894 128 A HA -0.280 4.040 4.320 -0.000 0.000 0.220 128 A C 2.243 179.827 177.584 0.000 0.000 1.237 128 A CA 3.047 55.072 52.037 -0.019 0.000 0.660 128 A CB -1.212 17.750 19.000 -0.065 0.000 0.835 128 A HN 0.279 nan 8.150 nan 0.000 0.461 129 A N -1.062 121.759 122.820 0.002 0.000 1.968 129 A HA 0.305 4.625 4.320 -0.000 0.000 0.217 129 A C 2.491 180.116 177.584 0.068 0.000 1.169 129 A CA 1.808 53.852 52.037 0.013 0.000 0.638 129 A CB -0.952 18.025 19.000 -0.038 0.000 0.812 129 A HN 1.228 nan 8.150 nan 0.000 0.446 130 A N 0.209 123.097 122.820 0.112 0.000 1.883 130 A HA 0.086 4.406 4.320 -0.000 0.000 0.217 130 A C 2.501 180.141 177.584 0.093 0.000 1.186 130 A CA 2.256 54.384 52.037 0.152 0.000 0.624 130 A CB -1.028 18.074 19.000 0.170 0.000 0.822 130 A HN 1.025 nan 8.150 nan 0.000 0.444 131 A N -0.317 122.533 122.820 0.050 0.000 1.898 131 A HA 0.206 4.526 4.320 -0.000 0.000 0.216 131 A C 2.495 180.079 177.584 0.001 0.000 1.181 131 A CA 1.984 54.022 52.037 0.002 0.000 0.620 131 A CB -1.027 17.976 19.000 0.004 0.000 0.819 131 A HN 1.129 nan 8.150 nan 0.000 0.442 132 A N -0.616 122.226 122.820 0.037 0.000 2.019 132 A HA 0.004 4.324 4.320 -0.000 0.000 0.219 132 A C 2.093 179.757 177.584 0.133 0.000 1.164 132 A CA 1.425 53.499 52.037 0.061 0.000 0.644 132 A CB -0.482 18.554 19.000 0.059 0.000 0.805 132 A HN 0.472 nan 8.150 nan 0.000 0.449 133 L N -1.266 120.060 121.223 0.171 0.000 2.270 133 L HA -0.026 4.314 4.340 -0.000 0.000 0.210 133 L C 2.854 179.875 176.870 0.252 0.000 1.104 133 L CA 0.705 55.750 54.840 0.342 0.000 0.804 133 L CB -0.261 42.051 42.059 0.422 0.000 0.937 133 L HN 0.394 nan 8.230 nan 0.000 0.450 134 A N -0.131 122.649 122.820 -0.066 0.000 2.121 134 A HA -0.033 4.287 4.320 -0.000 0.000 0.218 134 A C 2.369 179.635 177.584 -0.530 0.000 1.154 134 A CA 1.331 52.972 52.037 -0.660 0.000 0.679 134 A CB -0.419 18.188 19.000 -0.656 0.000 0.795 134 A HN 0.375 nan 8.150 nan 0.000 0.458 135 A N -0.519 122.219 122.820 -0.138 0.000 2.067 135 A HA 0.546 4.866 4.320 -0.000 0.000 0.217 135 A C 1.470 179.097 177.584 0.071 0.000 1.156 135 A CA 0.910 52.926 52.037 -0.035 0.000 0.683 135 A CB -0.551 18.457 19.000 0.014 0.000 0.808 135 A HN 0.844 nan 8.150 nan 0.000 0.455 136 A N -1.341 121.598 122.820 0.198 0.000 2.257 136 A HA 0.639 4.959 4.320 -0.000 0.000 0.289 136 A C 1.621 179.380 177.584 0.291 0.000 1.095 136 A CA 0.209 52.401 52.037 0.258 0.000 0.836 136 A CB 0.039 19.280 19.000 0.402 0.000 1.111 136 A HN 0.999 nan 8.150 nan 0.000 0.497 137 A N -0.580 122.386 122.820 0.243 0.000 1.883 137 A HA -0.162 4.158 4.320 -0.000 0.000 0.217 137 A C 1.822 179.590 177.584 0.307 0.000 1.186 137 A CA 2.031 54.203 52.037 0.226 0.000 0.624 137 A CB -1.233 17.864 19.000 0.162 0.000 0.822 137 A HN 1.481 nan 8.150 nan 0.000 0.444 138 W N -0.370 121.067 121.300 0.229 0.000 2.279 138 W HA -0.331 4.329 4.660 0.000 0.000 0.298 138 W C 1.771 178.441 176.519 0.252 0.000 1.228 138 W CA 2.045 59.545 57.345 0.258 0.000 1.230 138 W CB -0.661 29.032 29.460 0.389 0.000 1.138 138 W HN 0.486 nan 8.180 nan 0.000 0.532 139 Y N 1.267 121.486 120.300 -0.136 0.000 2.286 139 Y HA -0.078 4.472 4.550 -0.000 0.000 0.293 139 Y C 2.111 177.899 175.900 -0.187 0.000 1.124 139 Y CA 2.539 60.428 58.100 -0.351 0.000 1.178 139 Y CB -0.723 37.641 38.460 -0.159 0.000 1.010 139 Y HN 0.099 nan 8.280 nan 0.000 0.536 140 N N -0.273 118.472 118.700 0.076 0.000 2.207 140 N HA -0.174 4.566 4.740 -0.000 0.000 0.182 140 N C 1.661 177.136 175.510 -0.057 0.000 1.020 140 N CA 1.238 54.290 53.050 0.004 0.000 0.858 140 N CB -0.265 38.270 38.487 0.080 0.000 0.991 140 N HN 0.489 nan 8.380 nan 0.000 0.427 141 Q N 0.536 120.334 119.800 -0.003 0.000 2.224 141 Q HA -0.059 4.281 4.340 -0.000 0.000 0.203 141 Q C 0.328 176.302 176.000 -0.044 0.000 0.970 141 Q CA 1.360 57.167 55.803 0.008 0.000 0.865 141 Q CB -0.229 28.559 28.738 0.083 0.000 0.922 141 Q HN 0.335 nan 8.270 nan 0.000 0.445 142 T N -2.285 112.186 114.554 -0.139 0.000 3.428 142 T HA 0.267 4.617 4.350 -0.000 0.000 0.301 142 T C -2.495 171.995 174.700 -0.349 0.000 1.323 142 T CA -1.769 60.230 62.100 -0.170 0.000 1.647 142 T CB 1.446 70.276 68.868 -0.064 0.000 0.871 142 T HN -0.172 nan 8.240 nan 0.000 0.627 143 P HA -0.191 nan 4.420 nan 0.000 0.213 143 P C 1.424 178.441 177.300 -0.471 0.000 1.176 143 P CA 1.430 64.207 63.100 -0.539 0.000 0.919 143 P CB 0.149 31.626 31.700 -0.372 0.000 0.791 144 N N -0.327 118.203 118.700 -0.284 0.000 2.004 144 N HA -0.184 4.556 4.740 -0.000 0.000 0.196 144 N C 1.998 177.403 175.510 -0.174 0.000 1.064 144 N CA 1.488 54.416 53.050 -0.204 0.000 0.855 144 N CB -1.139 37.268 38.487 -0.133 0.000 1.056 144 N HN 0.166 nan 8.380 nan 0.000 0.423 145 R N 1.067 121.504 120.500 -0.106 0.000 2.112 145 R HA -0.160 4.180 4.340 -0.000 0.000 0.242 145 R C 2.047 178.329 176.300 -0.029 0.000 1.137 145 R CA 2.158 58.256 56.100 -0.004 0.000 0.944 145 R CB -0.522 29.820 30.300 0.071 0.000 0.857 145 R HN 0.237 nan 8.270 nan 0.000 0.435 146 A N 0.919 123.597 122.820 -0.237 0.000 1.978 146 A HA -0.157 4.163 4.320 -0.000 0.000 0.220 146 A C 1.997 179.445 177.584 -0.226 0.000 1.170 146 A CA 1.663 53.376 52.037 -0.540 0.000 0.636 146 A CB -0.410 17.762 19.000 -1.379 0.000 0.810 146 A HN 0.410 nan 8.150 nan 0.000 0.448 147 K N -0.626 119.654 120.400 -0.200 0.000 2.097 147 K HA -0.093 4.227 4.320 -0.000 0.000 0.205 147 K C 2.265 178.842 176.600 -0.039 0.000 1.050 147 K CA 1.280 57.535 56.287 -0.053 0.000 0.938 147 K CB -0.170 32.266 32.500 -0.108 0.000 0.718 147 K HN 0.460 nan 8.250 nan 0.000 0.442 148 R N 0.425 120.859 120.500 -0.110 0.000 2.062 148 R HA -0.045 4.295 4.340 -0.000 0.000 0.229 148 R C 2.388 178.645 176.300 -0.072 0.000 1.128 148 R CA 0.806 56.780 56.100 -0.210 0.000 0.960 148 R CB -0.439 29.574 30.300 -0.479 0.000 0.855 148 R HN -0.058 nan 8.270 nan 0.000 0.432 149 V N 1.614 121.579 119.914 0.086 0.000 2.332 149 V HA -0.256 3.864 4.120 -0.000 0.000 0.248 149 V C 2.211 178.334 176.094 0.048 0.000 1.055 149 V CA 1.775 64.141 62.300 0.109 0.000 1.038 149 V CB -0.339 31.666 31.823 0.304 0.000 0.651 149 V HN 0.285 nan 8.190 nan 0.000 0.450 150 I N -0.022 120.689 120.570 0.235 0.000 2.226 150 I HA -0.224 3.946 4.170 -0.000 0.000 0.245 150 I C 2.470 178.693 176.117 0.176 0.000 1.100 150 I CA 1.909 63.397 61.300 0.314 0.000 1.374 150 I CB -0.762 37.429 38.000 0.319 0.000 1.057 150 I HN 0.358 nan 8.210 nan 0.000 0.413 151 T N -0.838 113.757 114.554 0.068 0.000 2.788 151 T HA -0.168 4.182 4.350 -0.000 0.000 0.268 151 T C 1.857 176.548 174.700 -0.014 0.000 1.044 151 T CA 1.798 63.913 62.100 0.026 0.000 1.139 151 T CB -0.535 68.319 68.868 -0.022 0.000 0.867 151 T HN 0.282 nan 8.240 nan 0.000 0.454 152 T N 1.229 115.738 114.554 -0.076 0.000 3.007 152 T HA 0.062 4.412 4.350 -0.000 0.000 0.270 152 T C 1.188 175.753 174.700 -0.224 0.000 1.107 152 T CA 0.673 62.663 62.100 -0.183 0.000 1.118 152 T CB -0.356 68.401 68.868 -0.184 0.000 0.889 152 T HN 0.285 nan 8.240 nan 0.000 0.506 153 F N 0.830 120.746 119.950 -0.058 0.000 2.262 153 F HA 0.319 4.846 4.527 -0.000 0.000 0.292 153 F C 2.395 178.138 175.800 -0.094 0.000 1.081 153 F CA 0.041 57.990 58.000 -0.086 0.000 1.355 153 F CB -0.378 38.660 39.000 0.064 0.000 1.069 153 F HN -0.073 nan 8.300 nan 0.000 0.506 154 R N -0.143 120.479 120.500 0.203 0.000 2.103 154 R HA -0.197 4.143 4.340 -0.000 0.000 0.234 154 R C 2.408 178.734 176.300 0.043 0.000 1.132 154 R CA 2.548 58.750 56.100 0.169 0.000 0.925 154 R CB -0.685 29.698 30.300 0.138 0.000 0.842 154 R HN 0.384 nan 8.270 nan 0.000 0.430 155 T N -3.138 111.390 114.554 -0.044 0.000 2.976 155 T HA 0.102 4.452 4.350 -0.000 0.000 0.257 155 T C 1.031 175.597 174.700 -0.222 0.000 1.051 155 T CA 0.836 62.877 62.100 -0.097 0.000 1.141 155 T CB 0.235 69.061 68.868 -0.071 0.000 0.881 155 T HN 0.475 nan 8.240 nan 0.000 0.461 156 G N 1.685 110.320 108.800 -0.275 0.000 2.368 156 G HA2 -0.034 3.926 3.960 -0.000 0.000 0.290 156 G HA3 -0.034 3.926 3.960 -0.000 0.000 0.290 156 G C 0.081 174.791 174.900 -0.318 0.000 1.098 156 G CA 0.634 45.515 45.100 -0.365 0.000 1.073 156 G HN 1.536 nan 8.290 nan 0.000 0.511 157 T N -3.431 110.946 114.554 -0.294 0.000 2.889 157 T HA 0.508 4.858 4.350 -0.000 0.000 0.315 157 T C 0.562 175.158 174.700 -0.173 0.000 1.291 157 T CA -0.296 61.660 62.100 -0.239 0.000 1.028 157 T CB 0.885 69.702 68.868 -0.085 0.000 1.235 157 T HN 0.453 nan 8.240 nan 0.000 0.491 158 W N 1.048 122.367 121.300 0.032 0.000 3.077 158 W HA 0.153 4.813 4.660 -0.000 0.000 0.245 158 W C 1.361 177.935 176.519 0.092 0.000 1.316 158 W CA -0.276 57.131 57.345 0.102 0.000 1.537 158 W CB -0.203 29.304 29.460 0.078 0.000 1.131 158 W HN 0.776 nan 8.180 nan 0.000 0.695 159 D N 1.133 121.655 120.400 0.203 0.000 2.248 159 D HA -0.320 4.320 4.640 -0.000 0.000 0.189 159 D C 2.229 178.575 176.300 0.076 0.000 1.011 159 D CA 2.436 56.502 54.000 0.111 0.000 0.868 159 D CB -0.907 39.919 40.800 0.042 0.000 0.931 159 D HN 0.177 nan 8.370 nan 0.000 0.449 160 A N -0.612 122.221 122.820 0.021 0.000 2.024 160 A HA -0.207 4.113 4.320 -0.000 0.000 0.220 160 A C 1.821 179.279 177.584 -0.210 0.000 1.164 160 A CA 1.252 53.212 52.037 -0.129 0.000 0.643 160 A CB -0.797 18.070 19.000 -0.222 0.000 0.806 160 A HN 0.360 nan 8.150 nan 0.000 0.451 161 Y N -2.006 118.365 120.300 0.119 0.000 2.510 161 Y HA 0.235 4.785 4.550 0.000 0.000 0.273 161 Y C 1.404 177.323 175.900 0.032 0.000 1.119 161 Y CA 0.843 58.993 58.100 0.084 0.000 1.286 161 Y CB 0.311 38.849 38.460 0.130 0.000 1.061 161 Y HN 0.320 nan 8.280 nan 0.000 0.542 162 K N -1.924 118.569 120.400 0.155 0.000 8.071 162 K HA -0.142 4.178 4.320 -0.000 0.000 0.188 162 K C -0.836 175.810 176.600 0.076 0.000 1.602 162 K CA 0.410 56.745 56.287 0.081 0.000 0.928 162 K CB -0.861 31.666 32.500 0.044 0.000 0.359 162 K HN 0.123 nan 8.250 nan 0.000 0.417 163 N N -1.671 117.051 118.700 0.037 0.000 3.150 163 N HA 0.088 4.828 4.740 -0.000 0.000 0.297 163 N C -1.765 173.742 175.510 -0.004 0.000 1.232 163 N CA -0.407 52.654 53.050 0.019 0.000 0.752 163 N CB -0.479 38.031 38.487 0.038 0.000 1.731 163 N HN 0.147 nan 8.380 nan 0.000 0.314 164 L N 0.000 121.220 121.223 -0.005 0.000 2.949 164 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 164 L CA 0.000 54.833 54.840 -0.011 0.000 0.813 164 L CB 0.000 42.052 42.059 -0.012 0.000 0.961 164 L HN 0.000 nan 8.230 nan 0.000 0.502