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 3htb_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPDLN AAKSELDKAI DATA SEQUENCE GRNCNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRCAAI DATA SEQUENCE NQVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPDRAKRVI DATA SEQUENCE TTFRTGTWDA YKN 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 0.000 175.781 176.300 -0.865 0.000 1.140 1 M CA 0.000 54.716 55.300 -0.974 0.000 0.988 1 M CB 0.000 31.372 32.600 -2.046 0.000 1.302 2 N N -0.099 118.181 118.700 -0.699 0.000 2.934 2 N HA 0.545 5.284 4.740 -0.001 0.000 0.253 2 N C 0.023 175.395 175.510 -0.230 0.000 1.466 2 N CA -0.843 52.040 53.050 -0.279 0.000 0.858 2 N CB 0.768 39.228 38.487 -0.044 0.000 1.459 2 N HN 0.432 nan 8.380 nan 0.000 0.532 3 I N -0.313 120.229 120.570 -0.046 0.000 2.361 3 I HA 0.040 4.209 4.170 -0.001 0.000 0.251 3 I C 0.970 176.929 176.117 -0.262 0.000 1.133 3 I CA 1.218 62.427 61.300 -0.152 0.000 1.413 3 I CB -0.663 37.202 38.000 -0.225 0.000 1.073 3 I HN 0.606 nan 8.210 nan 0.000 0.424 4 F N 0.863 120.741 119.950 -0.121 0.000 2.146 4 F HA -0.127 4.398 4.527 -0.003 0.000 0.298 4 F C 2.493 178.346 175.800 0.087 0.000 1.096 4 F CA 1.574 59.566 58.000 -0.013 0.000 1.275 4 F CB -0.842 38.120 39.000 -0.063 0.000 1.008 4 F HN 0.104 nan 8.300 nan 0.000 0.480 5 E N -0.119 120.140 120.200 0.097 0.000 2.106 5 E HA -0.238 4.112 4.350 -0.001 0.000 0.192 5 E C 2.227 178.762 176.600 -0.108 0.000 0.984 5 E CA 1.143 57.530 56.400 -0.020 0.000 0.806 5 E CB -0.274 29.341 29.700 -0.141 0.000 0.750 5 E HN 0.413 nan 8.360 nan 0.000 0.458 6 M N 0.709 120.158 119.600 -0.251 0.000 2.065 6 M HA -0.201 4.278 4.480 -0.001 0.000 0.259 6 M C 2.174 178.375 176.300 -0.166 0.000 1.071 6 M CA 1.577 56.644 55.300 -0.389 0.000 1.109 6 M CB -0.045 32.279 32.600 -0.460 0.000 1.313 6 M HN 0.130 nan 8.290 nan 0.000 0.408 7 L N -0.379 120.780 121.223 -0.107 0.000 2.141 7 L HA -0.196 4.144 4.340 -0.001 0.000 0.209 7 L C 2.599 179.391 176.870 -0.130 0.000 1.094 7 L CA 0.989 55.753 54.840 -0.127 0.000 0.763 7 L CB -0.551 41.360 42.059 -0.246 0.000 0.908 7 L HN 0.336 nan 8.230 nan 0.000 0.437 8 R N 0.874 121.334 120.500 -0.066 0.000 2.092 8 R HA -0.133 4.206 4.340 -0.001 0.000 0.231 8 R C 2.030 178.289 176.300 -0.067 0.000 1.119 8 R CA 1.573 57.581 56.100 -0.154 0.000 0.970 8 R CB -0.515 29.755 30.300 -0.049 0.000 0.864 8 R HN 0.245 nan 8.270 nan 0.000 0.440 9 I N 0.640 121.213 120.570 0.005 0.000 2.179 9 I HA -0.265 3.904 4.170 -0.001 0.000 0.242 9 I C 1.415 177.577 176.117 0.075 0.000 1.088 9 I CA 1.684 63.024 61.300 0.067 0.000 1.357 9 I CB -0.295 37.812 38.000 0.178 0.000 1.051 9 I HN 0.206 nan 8.210 nan 0.000 0.409 10 D N 0.097 120.560 120.400 0.104 0.000 2.224 10 D HA -0.110 4.529 4.640 -0.001 0.000 0.205 10 D C 2.070 178.413 176.300 0.072 0.000 0.965 10 D CA 0.975 55.046 54.000 0.119 0.000 0.852 10 D CB -0.000 40.905 40.800 0.175 0.000 0.947 10 D HN 0.300 nan 8.370 nan 0.000 0.494 11 E N -0.292 119.918 120.200 0.016 0.000 2.413 11 E HA 0.240 4.590 4.350 -0.001 0.000 0.203 11 E C 1.242 177.844 176.600 0.004 0.000 0.957 11 E CA 0.450 56.879 56.400 0.049 0.000 0.950 11 E CB 0.826 30.539 29.700 0.022 0.000 0.957 11 E HN 0.165 nan 8.360 nan 0.000 0.497 12 G N 1.553 110.318 108.800 -0.058 0.000 2.796 12 G HA2 -0.230 3.730 3.960 -0.001 0.000 0.226 12 G HA3 -0.230 3.730 3.960 -0.001 0.000 0.226 12 G C -0.930 173.900 174.900 -0.116 0.000 1.381 12 G CA -0.106 44.937 45.100 -0.094 0.000 0.867 12 G HN 0.167 nan 8.290 nan 0.000 0.552 13 L N 0.198 121.351 121.223 -0.116 0.000 2.404 13 L HA 0.843 5.183 4.340 -0.001 0.000 0.272 13 L C 0.020 176.832 176.870 -0.096 0.000 0.980 13 L CA -0.651 54.137 54.840 -0.087 0.000 0.836 13 L CB 1.462 43.478 42.059 -0.071 0.000 1.238 13 L HN 0.777 nan 8.230 nan 0.000 0.408 14 R N 5.317 125.778 120.500 -0.065 0.000 2.628 14 R HA 0.513 4.852 4.340 -0.001 0.000 0.288 14 R C -0.010 176.343 176.300 0.088 0.000 0.980 14 R CA -0.754 55.311 56.100 -0.057 0.000 0.891 14 R CB 2.006 32.134 30.300 -0.287 0.000 1.188 14 R HN 0.685 nan 8.270 nan 0.000 0.450 15 L N 1.233 122.496 121.223 0.066 0.000 2.585 15 L HA 0.235 4.574 4.340 -0.001 0.000 0.226 15 L C 0.115 177.043 176.870 0.097 0.000 1.113 15 L CA 0.643 55.529 54.840 0.077 0.000 0.876 15 L CB 0.025 42.109 42.059 0.042 0.000 1.072 15 L HN 0.370 nan 8.230 nan 0.000 0.468 16 K N 0.526 121.003 120.400 0.128 0.000 2.259 16 K HA 0.489 4.809 4.320 -0.001 0.000 0.249 16 K C -0.318 176.409 176.600 0.213 0.000 0.942 16 K CA -0.813 55.550 56.287 0.128 0.000 0.816 16 K CB 2.673 35.232 32.500 0.098 0.000 1.155 16 K HN -0.104 nan 8.250 nan 0.000 0.428 17 I N 3.751 124.410 120.570 0.149 0.000 2.826 17 I HA -0.123 4.047 4.170 -0.001 0.000 0.295 17 I C -0.159 176.112 176.117 0.257 0.000 1.213 17 I CA 0.550 61.938 61.300 0.147 0.000 1.436 17 I CB -0.421 37.600 38.000 0.035 0.000 1.348 17 I HN 0.572 nan 8.210 nan 0.000 0.570 18 Y N 4.191 124.592 120.300 0.168 0.000 2.638 18 Y HA 0.637 5.188 4.550 0.001 0.000 0.339 18 Y C -1.064 174.944 175.900 0.180 0.000 1.084 18 Y CA -1.584 56.609 58.100 0.154 0.000 1.068 18 Y CB 0.986 39.501 38.460 0.091 0.000 1.294 18 Y HN 0.257 nan 8.280 nan 0.000 0.480 19 K N 2.549 123.051 120.400 0.170 0.000 2.211 19 K HA 0.187 4.506 4.320 -0.001 0.000 0.275 19 K C -0.849 175.821 176.600 0.117 0.000 1.024 19 K CA -0.794 55.485 56.287 -0.013 0.000 0.887 19 K CB 0.959 33.409 32.500 -0.083 0.000 1.084 19 K HN 0.819 nan 8.250 nan 0.000 0.463 20 D N 0.847 121.241 120.400 -0.010 0.000 2.356 20 D HA -0.079 4.560 4.640 -0.001 0.000 0.258 20 D C 0.940 177.266 176.300 0.044 0.000 1.279 20 D CA -0.211 53.861 54.000 0.121 0.000 1.016 20 D CB 0.119 40.971 40.800 0.086 0.000 1.107 20 D HN 0.363 nan 8.370 nan 0.000 0.544 21 T N -1.664 112.922 114.554 0.054 0.000 3.007 21 T HA -0.087 4.262 4.350 -0.001 0.000 0.270 21 T C 0.936 175.581 174.700 -0.091 0.000 1.107 21 T CA 0.788 62.889 62.100 0.002 0.000 1.118 21 T CB -0.213 68.674 68.868 0.031 0.000 0.889 21 T HN 0.298 nan 8.240 nan 0.000 0.506 22 E N 0.059 120.143 120.200 -0.193 0.000 2.479 22 E HA 0.212 4.561 4.350 -0.001 0.000 0.193 22 E C 1.521 177.750 176.600 -0.619 0.000 1.049 22 E CA 0.528 56.663 56.400 -0.441 0.000 0.870 22 E CB 0.120 29.442 29.700 -0.631 0.000 0.944 22 E HN 0.592 nan 8.360 nan 0.000 0.492 23 G N 1.205 109.772 108.800 -0.388 0.000 2.143 23 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.249 23 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.249 23 G C -0.293 174.391 174.900 -0.360 0.000 0.981 23 G CA -0.033 44.866 45.100 -0.335 0.000 0.665 23 G HN 0.140 nan 8.290 nan 0.000 0.528 24 Y N 0.201 120.376 120.300 -0.208 0.000 2.308 24 Y HA 0.580 5.129 4.550 -0.001 0.000 0.329 24 Y C 0.978 176.718 175.900 -0.267 0.000 1.111 24 Y CA -1.996 55.956 58.100 -0.247 0.000 1.179 24 Y CB 0.398 38.777 38.460 -0.135 0.000 1.201 24 Y HN 0.212 nan 8.280 nan 0.000 0.483 25 Y N 1.948 122.282 120.300 0.058 0.000 2.632 25 Y HA 0.241 4.790 4.550 -0.001 0.000 0.329 25 Y C 0.670 176.475 175.900 -0.158 0.000 1.174 25 Y CA 0.642 58.702 58.100 -0.068 0.000 1.469 25 Y CB 0.431 38.873 38.460 -0.031 0.000 1.242 25 Y HN 0.508 nan 8.280 nan 0.000 0.540 26 T N 4.792 119.244 114.554 -0.170 0.000 2.868 26 T HA 0.611 4.961 4.350 -0.001 0.000 0.306 26 T C -1.253 173.207 174.700 -0.399 0.000 1.224 26 T CA -0.698 61.172 62.100 -0.384 0.000 1.012 26 T CB 1.978 70.445 68.868 -0.667 0.000 1.221 26 T HN 0.537 nan 8.240 nan 0.000 0.499 27 I N -0.121 120.416 120.570 -0.054 0.000 3.191 27 I HA 0.625 4.795 4.170 -0.001 0.000 0.313 27 I C 0.709 177.024 176.117 0.331 0.000 1.193 27 I CA 0.299 61.716 61.300 0.196 0.000 0.968 27 I CB 1.690 39.782 38.000 0.152 0.000 1.262 27 I HN 0.906 nan 8.210 nan 0.000 0.456 28 G N 3.950 112.939 108.800 0.316 0.000 2.561 28 G HA2 -0.288 3.672 3.960 -0.001 0.000 0.289 28 G HA3 -0.288 3.672 3.960 -0.001 0.000 0.289 28 G C -0.101 174.910 174.900 0.185 0.000 1.169 28 G CA 0.348 45.568 45.100 0.200 0.000 0.980 28 G HN 0.699 nan 8.290 nan 0.000 0.550 29 I N 2.846 123.480 120.570 0.106 0.000 2.325 29 I HA 0.471 4.641 4.170 -0.001 0.000 0.285 29 I C 1.394 177.632 176.117 0.201 0.000 1.128 29 I CA 0.767 62.023 61.300 -0.073 0.000 1.261 29 I CB 0.220 37.807 38.000 -0.688 0.000 1.529 29 I HN 1.725 nan 8.210 nan 0.000 0.557 30 G N 2.838 111.840 108.800 0.338 0.000 2.323 30 G HA2 -0.343 3.617 3.960 -0.001 0.000 0.292 30 G HA3 -0.343 3.617 3.960 -0.001 0.000 0.292 30 G C 0.078 175.147 174.900 0.281 0.000 1.040 30 G CA 0.077 45.414 45.100 0.396 0.000 0.942 30 G HN 0.765 nan 8.290 nan 0.000 0.506 31 H N -0.427 118.740 119.070 0.163 0.000 2.761 31 H HA 0.532 5.087 4.556 -0.002 0.000 0.284 31 H C 0.519 175.839 175.328 -0.013 0.000 1.105 31 H CA -0.997 55.091 56.048 0.066 0.000 1.352 31 H CB 0.578 30.398 29.762 0.097 0.000 1.423 31 H HN 0.324 nan 8.280 nan 0.000 0.464 32 L N 5.957 126.901 121.223 -0.464 0.000 2.410 32 L HA 0.086 4.425 4.340 -0.001 0.000 0.273 32 L C -0.157 176.495 176.870 -0.364 0.000 1.144 32 L CA 0.482 55.130 54.840 -0.321 0.000 0.863 32 L CB 0.183 42.074 42.059 -0.281 0.000 1.140 32 L HN 0.890 nan 8.230 nan 0.000 0.463 33 L N 3.082 124.229 121.223 -0.126 0.000 2.221 33 L HA 0.244 4.584 4.340 -0.001 0.000 0.202 33 L C 0.766 177.611 176.870 -0.041 0.000 1.074 33 L CA 0.736 55.563 54.840 -0.021 0.000 0.795 33 L CB 0.030 42.124 42.059 0.059 0.000 0.960 33 L HN 0.798 nan 8.230 nan 0.000 0.458 34 T N -1.994 112.538 114.554 -0.036 0.000 2.827 34 T HA 0.173 4.522 4.350 -0.001 0.000 0.328 34 T C -0.372 174.251 174.700 -0.129 0.000 1.598 34 T CA -0.659 61.403 62.100 -0.064 0.000 1.043 34 T CB 1.419 70.299 68.868 0.020 0.000 1.447 34 T HN -0.013 nan 8.240 nan 0.000 0.491 35 K N 1.046 121.286 120.400 -0.268 0.000 2.459 35 K HA 0.160 4.480 4.320 -0.001 0.000 0.193 35 K C 0.972 177.557 176.600 -0.026 0.000 1.030 35 K CA 0.009 56.080 56.287 -0.359 0.000 1.026 35 K CB 0.146 32.299 32.500 -0.579 0.000 0.809 35 K HN 0.456 nan 8.250 nan 0.000 0.504 36 S N 2.457 118.174 115.700 0.028 0.000 2.552 36 S HA 0.041 4.510 4.470 -0.001 0.000 0.289 36 S C -1.562 173.150 174.600 0.187 0.000 1.304 36 S CA -1.305 56.951 58.200 0.094 0.000 1.063 36 S CB 0.649 63.900 63.200 0.084 0.000 0.848 36 S HN 0.049 nan 8.310 nan 0.000 0.499 37 P HA 0.076 nan 4.420 nan 0.000 0.245 37 P C -0.242 177.243 177.300 0.308 0.000 1.212 37 P CA 0.180 63.387 63.100 0.178 0.000 0.774 37 P CB -0.125 31.630 31.700 0.092 0.000 0.999 38 D N 0.580 121.126 120.400 0.243 0.000 2.339 38 D HA 0.037 4.676 4.640 -0.001 0.000 0.241 38 D C 1.136 177.466 176.300 0.050 0.000 1.183 38 D CA -0.452 53.630 54.000 0.137 0.000 0.859 38 D CB 0.712 41.551 40.800 0.066 0.000 1.067 38 D HN -0.209 nan 8.370 nan 0.000 0.484 39 L N 5.269 126.445 121.223 -0.078 0.000 2.079 39 L HA -0.153 4.187 4.340 -0.001 0.000 0.210 39 L C 1.490 178.183 176.870 -0.296 0.000 1.081 39 L CA 1.645 56.197 54.840 -0.480 0.000 0.752 39 L CB -0.504 41.353 42.059 -0.336 0.000 0.896 39 L HN 0.396 nan 8.230 nan 0.000 0.433 40 N N -0.021 118.598 118.700 -0.134 0.000 2.244 40 N HA -0.107 4.632 4.740 -0.001 0.000 0.183 40 N C 1.806 177.269 175.510 -0.077 0.000 1.016 40 N CA 1.383 54.378 53.050 -0.092 0.000 0.866 40 N CB -0.304 38.155 38.487 -0.047 0.000 0.980 40 N HN 0.537 nan 8.380 nan 0.000 0.430 41 A N 0.887 123.673 122.820 -0.058 0.000 1.930 41 A HA 0.095 4.414 4.320 -0.001 0.000 0.217 41 A C 2.351 179.910 177.584 -0.043 0.000 1.175 41 A CA 1.624 53.645 52.037 -0.028 0.000 0.627 41 A CB -0.589 18.415 19.000 0.006 0.000 0.815 41 A HN 0.295 nan 8.150 nan 0.000 0.443 42 A N 0.008 122.769 122.820 -0.098 0.000 1.930 42 A HA -0.129 4.190 4.320 -0.001 0.000 0.217 42 A C 2.090 179.615 177.584 -0.098 0.000 1.175 42 A CA 1.721 53.693 52.037 -0.108 0.000 0.627 42 A CB -0.382 18.464 19.000 -0.258 0.000 0.815 42 A HN 0.533 nan 8.150 nan 0.000 0.443 43 K N -0.375 119.947 120.400 -0.129 0.000 2.097 43 K HA -0.098 4.221 4.320 -0.001 0.000 0.205 43 K C 2.423 178.996 176.600 -0.046 0.000 1.050 43 K CA 1.329 57.567 56.287 -0.083 0.000 0.938 43 K CB -0.207 32.241 32.500 -0.086 0.000 0.718 43 K HN 0.452 nan 8.250 nan 0.000 0.442 44 S N 1.011 116.687 115.700 -0.040 0.000 2.368 44 S HA -0.152 4.317 4.470 -0.001 0.000 0.225 44 S C 1.835 176.429 174.600 -0.011 0.000 1.030 44 S CA 1.168 59.355 58.200 -0.022 0.000 0.999 44 S CB -0.085 63.103 63.200 -0.020 0.000 0.844 44 S HN 0.178 nan 8.310 nan 0.000 0.459 45 E N 0.987 121.184 120.200 -0.006 0.000 2.077 45 E HA -0.113 4.236 4.350 -0.001 0.000 0.193 45 E C 2.070 178.688 176.600 0.029 0.000 0.989 45 E CA 0.879 57.288 56.400 0.015 0.000 0.800 45 E CB -0.736 28.977 29.700 0.023 0.000 0.746 45 E HN 0.484 nan 8.360 nan 0.000 0.452 46 L N 1.935 123.170 121.223 0.019 0.000 1.989 46 L HA -0.199 4.141 4.340 -0.001 0.000 0.211 46 L C 1.570 178.440 176.870 -0.000 0.000 1.071 46 L CA 2.029 56.879 54.840 0.017 0.000 0.749 46 L CB -0.606 41.457 42.059 0.006 0.000 0.890 46 L HN -0.069 nan 8.230 nan 0.000 0.431 47 D N -0.481 119.916 120.400 -0.005 0.000 2.117 47 D HA -0.223 4.416 4.640 -0.001 0.000 0.197 47 D C 2.156 178.453 176.300 -0.005 0.000 0.987 47 D CA 1.382 55.377 54.000 -0.007 0.000 0.829 47 D CB -0.124 40.670 40.800 -0.009 0.000 0.961 47 D HN 0.394 nan 8.370 nan 0.000 0.460 48 K N 0.576 120.976 120.400 -0.001 0.000 2.063 48 K HA -0.114 4.205 4.320 -0.001 0.000 0.208 48 K C 1.942 178.543 176.600 0.001 0.000 1.048 48 K CA 1.370 57.658 56.287 0.002 0.000 0.928 48 K CB -0.025 32.479 32.500 0.006 0.000 0.713 48 K HN 0.046 nan 8.250 nan 0.000 0.442 49 A N 0.786 123.607 122.820 0.001 0.000 1.929 49 A HA -0.064 4.255 4.320 -0.001 0.000 0.216 49 A C 1.903 179.465 177.584 -0.038 0.000 1.176 49 A CA 1.087 53.114 52.037 -0.017 0.000 0.628 49 A CB -0.225 18.752 19.000 -0.039 0.000 0.816 49 A HN 0.291 nan 8.150 nan 0.000 0.444 50 I N -1.471 119.080 120.570 -0.031 0.000 3.228 50 I HA 0.119 4.288 4.170 -0.001 0.000 0.279 50 I C 1.786 177.894 176.117 -0.015 0.000 1.221 50 I CA 1.291 62.574 61.300 -0.027 0.000 1.458 50 I CB -1.256 36.731 38.000 -0.023 0.000 1.105 50 I HN 0.503 nan 8.210 nan 0.000 0.445 51 G N 2.894 111.688 108.800 -0.010 0.000 2.143 51 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.248 51 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.248 51 G C 0.361 175.257 174.900 -0.006 0.000 0.991 51 G CA 0.576 45.672 45.100 -0.007 0.000 0.689 51 G HN 0.602 nan 8.290 nan 0.000 0.522 52 R N -2.206 118.290 120.500 -0.006 0.000 2.752 52 R HA 0.576 4.915 4.340 -0.001 0.000 0.271 52 R C -1.162 175.135 176.300 -0.006 0.000 1.026 52 R CA -1.135 54.962 56.100 -0.005 0.000 0.901 52 R CB 0.313 30.611 30.300 -0.004 0.000 1.243 52 R HN -0.053 nan 8.270 nan 0.000 0.463 53 N N 0.556 119.252 118.700 -0.005 0.000 2.415 53 N HA 0.158 4.897 4.740 -0.001 0.000 0.250 53 N C -0.194 175.313 175.510 -0.006 0.000 1.127 53 N CA -0.330 52.717 53.050 -0.006 0.000 0.945 53 N CB 0.664 39.148 38.487 -0.006 0.000 1.196 53 N HN 0.529 nan 8.380 nan 0.000 0.499 54 C N 0.786 120.083 119.300 -0.006 0.000 2.634 54 C HA 0.133 4.592 4.460 -0.001 0.000 0.268 54 C C 0.864 175.852 174.990 -0.003 0.000 1.322 54 C CA -0.456 58.560 59.018 -0.003 0.000 1.737 54 C CB -1.382 26.357 27.740 -0.001 0.000 1.976 54 C HN 0.762 nan 8.230 nan 0.000 0.547 55 N N 0.452 119.147 118.700 -0.008 0.000 2.725 55 N HA -0.140 4.599 4.740 -0.001 0.000 0.251 55 N C 0.827 176.332 175.510 -0.009 0.000 1.031 55 N CA 0.802 53.846 53.050 -0.011 0.000 0.720 55 N CB -1.221 37.262 38.487 -0.007 0.000 0.930 55 N HN 0.777 nan 8.380 nan 0.000 0.543 56 G N -2.610 106.182 108.800 -0.012 0.000 2.155 56 G HA2 -0.263 3.697 3.960 -0.001 0.000 0.257 56 G HA3 -0.263 3.697 3.960 -0.001 0.000 0.257 56 G C -0.039 174.872 174.900 0.019 0.000 0.983 56 G CA 0.432 45.528 45.100 -0.007 0.000 0.676 56 G HN 0.591 nan 8.290 nan 0.000 0.528 57 V N 1.204 121.129 119.914 0.019 0.000 2.760 57 V HA 0.794 4.914 4.120 -0.001 0.000 0.309 57 V C 0.339 176.448 176.094 0.024 0.000 1.077 57 V CA -0.424 61.894 62.300 0.029 0.000 0.910 57 V CB 2.056 33.894 31.823 0.024 0.000 1.008 57 V HN 0.789 nan 8.190 nan 0.000 0.424 58 I N 0.498 121.087 120.570 0.033 0.000 3.145 58 I HA 0.889 5.058 4.170 -0.001 0.000 0.313 58 I C 0.213 176.346 176.117 0.026 0.000 1.122 58 I CA -0.655 60.661 61.300 0.026 0.000 0.987 58 I CB 2.553 40.569 38.000 0.026 0.000 1.236 58 I HN 0.674 nan 8.210 nan 0.000 0.453 59 T N -0.949 113.618 114.554 0.021 0.000 2.847 59 T HA 0.287 4.637 4.350 -0.001 0.000 0.279 59 T C 0.785 175.501 174.700 0.026 0.000 0.984 59 T CA -0.381 61.731 62.100 0.020 0.000 0.988 59 T CB 1.683 70.559 68.868 0.014 0.000 1.040 59 T HN 0.911 nan 8.240 nan 0.000 0.528 60 K N 0.189 120.603 120.400 0.022 0.000 2.063 60 K HA -0.175 4.145 4.320 -0.001 0.000 0.208 60 K C 1.499 178.120 176.600 0.036 0.000 1.048 60 K CA 1.919 58.222 56.287 0.026 0.000 0.928 60 K CB -0.341 32.169 32.500 0.018 0.000 0.713 60 K HN 0.622 nan 8.250 nan 0.000 0.442 61 D N 0.684 121.100 120.400 0.027 0.000 2.117 61 D HA -0.147 4.492 4.640 -0.001 0.000 0.197 61 D C 1.692 178.015 176.300 0.037 0.000 0.987 61 D CA 1.289 55.307 54.000 0.029 0.000 0.829 61 D CB -0.079 40.731 40.800 0.017 0.000 0.961 61 D HN 0.385 nan 8.370 nan 0.000 0.460 62 E N 0.516 120.733 120.200 0.029 0.000 2.110 62 E HA -0.107 4.243 4.350 -0.001 0.000 0.193 62 E C 2.092 178.715 176.600 0.039 0.000 0.988 62 E CA 0.930 57.344 56.400 0.023 0.000 0.804 62 E CB -0.057 29.649 29.700 0.011 0.000 0.745 62 E HN 0.205 nan 8.360 nan 0.000 0.458 63 A N 1.626 124.479 122.820 0.055 0.000 1.877 63 A HA -0.258 4.061 4.320 -0.001 0.000 0.216 63 A C 1.950 179.626 177.584 0.153 0.000 1.186 63 A CA 1.628 53.716 52.037 0.085 0.000 0.620 63 A CB -0.441 18.601 19.000 0.071 0.000 0.822 63 A HN 0.157 nan 8.150 nan 0.000 0.443 64 E N -0.602 119.692 120.200 0.156 0.000 2.150 64 E HA -0.179 4.170 4.350 -0.001 0.000 0.193 64 E C 2.063 178.797 176.600 0.223 0.000 0.985 64 E CA 1.242 57.790 56.400 0.247 0.000 0.814 64 E CB -0.094 29.705 29.700 0.165 0.000 0.752 64 E HN 0.670 nan 8.360 nan 0.000 0.466 65 K N 1.082 121.559 120.400 0.127 0.000 2.002 65 K HA -0.153 4.167 4.320 -0.001 0.000 0.209 65 K C 2.104 178.773 176.600 0.116 0.000 1.048 65 K CA 1.005 57.348 56.287 0.094 0.000 0.930 65 K CB -0.078 32.448 32.500 0.044 0.000 0.714 65 K HN 0.070 nan 8.250 nan 0.000 0.438 66 L N 0.328 121.607 121.223 0.093 0.000 2.042 66 L HA -0.207 4.132 4.340 -0.001 0.000 0.210 66 L C 2.506 179.545 176.870 0.281 0.000 1.076 66 L CA 1.162 56.038 54.840 0.060 0.000 0.749 66 L CB -0.537 41.444 42.059 -0.131 0.000 0.893 66 L HN 0.250 nan 8.230 nan 0.000 0.432 67 F N 1.431 121.489 119.950 0.180 0.000 2.075 67 F HA -0.243 4.283 4.527 -0.002 0.000 0.297 67 F C 2.496 178.489 175.800 0.321 0.000 1.113 67 F CA 1.774 59.948 58.000 0.291 0.000 1.218 67 F CB -0.704 38.454 39.000 0.262 0.000 0.984 67 F HN 0.114 nan 8.300 nan 0.000 0.472 68 N N 0.663 119.513 118.700 0.250 0.000 2.094 68 N HA -0.226 4.513 4.740 -0.001 0.000 0.191 68 N C 1.817 177.411 175.510 0.139 0.000 1.023 68 N CA 1.909 55.072 53.050 0.188 0.000 0.857 68 N CB -0.419 38.140 38.487 0.120 0.000 1.013 68 N HN 0.548 nan 8.380 nan 0.000 0.426 69 Q N -0.355 119.527 119.800 0.137 0.000 2.124 69 Q HA -0.120 4.219 4.340 -0.001 0.000 0.202 69 Q C 1.210 177.279 176.000 0.115 0.000 0.977 69 Q CA 1.393 57.259 55.803 0.106 0.000 0.850 69 Q CB -0.070 28.723 28.738 0.091 0.000 0.901 69 Q HN 0.421 nan 8.270 nan 0.000 0.429 70 D N -0.078 120.438 120.400 0.192 0.000 2.117 70 D HA -0.111 4.528 4.640 -0.001 0.000 0.198 70 D C 1.997 178.409 176.300 0.187 0.000 0.982 70 D CA 0.878 54.991 54.000 0.188 0.000 0.828 70 D CB -0.130 40.854 40.800 0.306 0.000 0.967 70 D HN 0.039 nan 8.370 nan 0.000 0.464 71 V N 1.307 121.309 119.914 0.148 0.000 2.307 71 V HA -0.200 3.920 4.120 -0.001 0.000 0.245 71 V C 2.239 178.309 176.094 -0.040 0.000 1.045 71 V CA 1.764 64.034 62.300 -0.051 0.000 1.024 71 V CB -0.431 31.024 31.823 -0.613 0.000 0.651 71 V HN 0.215 nan 8.190 nan 0.000 0.449 72 D N 0.424 120.821 120.400 -0.004 0.000 2.092 72 D HA -0.209 4.431 4.640 -0.001 0.000 0.193 72 D C 2.169 178.468 176.300 -0.001 0.000 0.994 72 D CA 1.869 55.878 54.000 0.014 0.000 0.828 72 D CB 0.137 40.964 40.800 0.044 0.000 0.963 72 D HN 0.384 nan 8.370 nan 0.000 0.450 73 A N 1.106 123.932 122.820 0.009 0.000 1.940 73 A HA -0.081 4.239 4.320 -0.001 0.000 0.219 73 A C 2.465 180.027 177.584 -0.037 0.000 1.176 73 A CA 2.489 54.518 52.037 -0.014 0.000 0.631 73 A CB -0.861 18.131 19.000 -0.012 0.000 0.814 73 A HN 0.371 nan 8.150 nan 0.000 0.446 74 A N -0.583 122.225 122.820 -0.020 0.000 1.908 74 A HA -0.046 4.273 4.320 -0.001 0.000 0.218 74 A C 2.251 179.782 177.584 -0.087 0.000 1.181 74 A CA 1.987 54.006 52.037 -0.030 0.000 0.627 74 A CB -0.929 18.111 19.000 0.068 0.000 0.818 74 A HN 0.423 nan 8.150 nan 0.000 0.445 75 V N -0.043 119.816 119.914 -0.092 0.000 2.307 75 V HA -0.191 3.928 4.120 -0.001 0.000 0.245 75 V C 2.690 178.676 176.094 -0.179 0.000 1.045 75 V CA 1.893 64.091 62.300 -0.169 0.000 1.024 75 V CB -0.784 30.989 31.823 -0.084 0.000 0.651 75 V HN 0.434 nan 8.190 nan 0.000 0.449 76 R N 0.671 121.111 120.500 -0.099 0.000 2.120 76 R HA -0.071 4.268 4.340 -0.001 0.000 0.234 76 R C 2.401 178.646 176.300 -0.092 0.000 1.123 76 R CA 1.410 57.463 56.100 -0.078 0.000 0.975 76 R CB -1.380 28.895 30.300 -0.042 0.000 0.866 76 R HN 0.577 nan 8.270 nan 0.000 0.446 77 G N 0.989 109.731 108.800 -0.096 0.000 2.421 77 G HA2 -0.203 3.756 3.960 -0.001 0.000 0.216 77 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.216 77 G C 1.646 176.474 174.900 -0.121 0.000 1.171 77 G CA 0.415 45.458 45.100 -0.094 0.000 0.775 77 G HN 0.222 nan 8.290 nan 0.000 0.543 78 I N 0.560 121.021 120.570 -0.182 0.000 2.163 78 I HA -0.167 4.002 4.170 -0.001 0.000 0.243 78 I C 2.652 178.648 176.117 -0.202 0.000 1.085 78 I CA 0.866 62.024 61.300 -0.236 0.000 1.347 78 I CB -0.156 37.570 38.000 -0.457 0.000 1.044 78 I HN 0.121 nan 8.210 nan 0.000 0.408 79 L N -0.081 121.015 121.223 -0.212 0.000 2.191 79 L HA -0.158 4.181 4.340 -0.001 0.000 0.212 79 L C 2.320 179.152 176.870 -0.063 0.000 1.103 79 L CA 1.168 55.936 54.840 -0.119 0.000 0.769 79 L CB -0.545 41.459 42.059 -0.091 0.000 0.908 79 L HN 0.220 nan 8.230 nan 0.000 0.438 80 R N -0.531 119.929 120.500 -0.066 0.000 2.300 80 R HA 0.051 4.390 4.340 -0.001 0.000 0.199 80 R C 0.621 176.898 176.300 -0.037 0.000 0.920 80 R CA -0.146 55.929 56.100 -0.042 0.000 1.046 80 R CB -0.012 30.264 30.300 -0.040 0.000 0.984 80 R HN 0.183 nan 8.270 nan 0.000 0.493 81 N N 0.864 119.536 118.700 -0.046 0.000 2.439 81 N HA 0.102 4.842 4.740 -0.001 0.000 0.249 81 N C 0.489 175.988 175.510 -0.019 0.000 1.003 81 N CA 0.019 53.048 53.050 -0.035 0.000 0.942 81 N CB 1.625 40.083 38.487 -0.048 0.000 1.115 81 N HN 0.039 nan 8.380 nan 0.000 0.505 82 A N 4.932 127.746 122.820 -0.010 0.000 1.940 82 A HA -0.158 4.161 4.320 -0.001 0.000 0.219 82 A C 1.938 179.526 177.584 0.006 0.000 1.176 82 A CA 1.275 53.312 52.037 -0.000 0.000 0.631 82 A CB -0.106 18.894 19.000 0.000 0.000 0.814 82 A HN 0.610 nan 8.150 nan 0.000 0.446 83 K N -0.239 120.163 120.400 0.002 0.000 2.103 83 K HA 0.076 4.395 4.320 -0.001 0.000 0.204 83 K C 1.812 178.422 176.600 0.017 0.000 1.052 83 K CA 1.019 57.312 56.287 0.009 0.000 0.945 83 K CB -0.581 31.923 32.500 0.007 0.000 0.722 83 K HN 0.585 nan 8.250 nan 0.000 0.443 84 L N 0.332 121.560 121.223 0.008 0.000 2.168 84 L HA 0.036 4.375 4.340 -0.001 0.000 0.203 84 L C 2.574 179.482 176.870 0.063 0.000 1.078 84 L CA 0.636 55.490 54.840 0.022 0.000 0.780 84 L CB -0.374 41.673 42.059 -0.021 0.000 0.939 84 L HN 0.102 nan 8.230 nan 0.000 0.451 85 K N 0.770 121.193 120.400 0.038 0.000 2.044 85 K HA -0.166 4.153 4.320 -0.001 0.000 0.210 85 K C -0.518 176.157 176.600 0.125 0.000 1.049 85 K CA 1.707 58.040 56.287 0.076 0.000 0.927 85 K CB -0.761 31.762 32.500 0.037 0.000 0.713 85 K HN 0.181 nan 8.250 nan 0.000 0.443 86 P HA -0.114 nan 4.420 nan 0.000 0.218 86 P C 1.442 178.799 177.300 0.095 0.000 1.149 86 P CA 1.051 64.197 63.100 0.077 0.000 0.817 86 P CB 0.016 31.744 31.700 0.047 0.000 0.785 87 V N -0.782 119.197 119.914 0.109 0.000 2.323 87 V HA -0.236 3.883 4.120 -0.001 0.000 0.244 87 V C 2.633 178.831 176.094 0.173 0.000 1.041 87 V CA 1.660 64.032 62.300 0.119 0.000 1.025 87 V CB -1.607 30.277 31.823 0.101 0.000 0.656 87 V HN -0.026 nan 8.190 nan 0.000 0.451 88 Y N 1.499 121.841 120.300 0.070 0.000 2.181 88 Y HA -0.251 4.298 4.550 -0.001 0.000 0.288 88 Y C 2.277 178.218 175.900 0.069 0.000 1.146 88 Y CA 2.082 60.229 58.100 0.079 0.000 1.164 88 Y CB -0.271 38.221 38.460 0.052 0.000 0.982 88 Y HN 0.287 nan 8.280 nan 0.000 0.515 89 D N -0.820 119.688 120.400 0.181 0.000 2.264 89 D HA -0.133 4.506 4.640 -0.001 0.000 0.208 89 D C 2.369 178.681 176.300 0.020 0.000 0.966 89 D CA 1.362 55.409 54.000 0.078 0.000 0.864 89 D CB -0.307 40.569 40.800 0.127 0.000 0.933 89 D HN 0.496 nan 8.370 nan 0.000 0.499 90 S N -0.530 115.197 115.700 0.045 0.000 2.481 90 S HA -0.013 4.456 4.470 -0.001 0.000 0.231 90 S C 1.022 175.662 174.600 0.065 0.000 0.996 90 S CA -0.026 58.205 58.200 0.052 0.000 0.942 90 S CB -0.240 62.998 63.200 0.062 0.000 0.768 90 S HN 0.109 nan 8.310 nan 0.000 0.520 91 L N 3.391 124.630 121.223 0.026 0.000 2.395 91 L HA 0.313 4.652 4.340 -0.001 0.000 0.269 91 L C 0.701 177.535 176.870 -0.061 0.000 1.133 91 L CA -0.826 54.032 54.840 0.031 0.000 0.812 91 L CB 0.394 42.440 42.059 -0.022 0.000 1.125 91 L HN 0.407 nan 8.230 nan 0.000 0.452 92 D N 1.722 122.094 120.400 -0.046 0.000 2.369 92 D HA 0.025 4.665 4.640 -0.001 0.000 0.241 92 D C 0.748 176.951 176.300 -0.162 0.000 1.271 92 D CA -0.114 53.831 54.000 -0.092 0.000 0.942 92 D CB 1.288 42.030 40.800 -0.098 0.000 1.129 92 D HN 0.579 nan 8.370 nan 0.000 0.476 93 A N 0.446 123.184 122.820 -0.135 0.000 2.014 93 A HA -0.026 4.293 4.320 -0.001 0.000 0.218 93 A C 2.330 179.809 177.584 -0.174 0.000 1.163 93 A CA 0.826 52.788 52.037 -0.126 0.000 0.652 93 A CB -0.610 18.366 19.000 -0.040 0.000 0.808 93 A HN 0.422 nan 8.150 nan 0.000 0.449 94 V N -0.104 119.644 119.914 -0.276 0.000 2.323 94 V HA -0.209 3.910 4.120 -0.001 0.000 0.244 94 V C 2.566 178.312 176.094 -0.580 0.000 1.041 94 V CA 2.047 64.007 62.300 -0.567 0.000 1.025 94 V CB -0.765 30.587 31.823 -0.784 0.000 0.656 94 V HN 0.505 nan 8.190 nan 0.000 0.451 95 R N -0.289 119.940 120.500 -0.452 0.000 2.120 95 R HA -0.086 4.254 4.340 -0.001 0.000 0.234 95 R C 2.535 178.643 176.300 -0.319 0.000 1.123 95 R CA 1.138 56.990 56.100 -0.412 0.000 0.975 95 R CB -0.309 29.839 30.300 -0.254 0.000 0.866 95 R HN 0.463 nan 8.270 nan 0.000 0.446 96 R N -0.147 120.193 120.500 -0.268 0.000 2.105 96 R HA -0.157 4.182 4.340 -0.001 0.000 0.239 96 R C 2.330 178.586 176.300 -0.073 0.000 1.135 96 R CA 1.517 57.462 56.100 -0.259 0.000 0.967 96 R CB -0.427 29.574 30.300 -0.499 0.000 0.861 96 R HN 0.297 nan 8.270 nan 0.000 0.442 97 C N -0.150 119.062 119.300 -0.147 0.000 2.440 97 C HA -0.047 4.412 4.460 -0.001 0.000 0.278 97 C C 2.919 177.810 174.990 -0.166 0.000 1.295 97 C CA 0.621 59.595 59.018 -0.072 0.000 1.738 97 C CB -0.947 26.836 27.740 0.070 0.000 1.987 97 C HN 0.584 nan 8.230 nan 0.000 0.492 98 A N 0.776 123.346 122.820 -0.417 0.000 1.883 98 A HA -0.034 4.285 4.320 -0.001 0.000 0.217 98 A C 2.383 179.714 177.584 -0.422 0.000 1.186 98 A CA 2.287 53.922 52.037 -0.669 0.000 0.624 98 A CB -0.980 17.044 19.000 -1.627 0.000 0.822 98 A HN 0.586 nan 8.150 nan 0.000 0.444 99 A N -0.277 122.434 122.820 -0.183 0.000 1.902 99 A HA -0.089 4.230 4.320 -0.001 0.000 0.217 99 A C 2.125 179.795 177.584 0.144 0.000 1.181 99 A CA 1.588 53.777 52.037 0.253 0.000 0.623 99 A CB -0.608 18.660 19.000 0.446 0.000 0.818 99 A HN 0.508 nan 8.150 nan 0.000 0.443 100 I N -0.070 120.568 120.570 0.114 0.000 2.252 100 I HA -0.242 3.927 4.170 -0.001 0.000 0.245 100 I C 2.520 178.684 176.117 0.080 0.000 1.102 100 I CA 1.287 62.632 61.300 0.075 0.000 1.385 100 I CB -0.396 37.632 38.000 0.047 0.000 1.064 100 I HN 0.419 nan 8.210 nan 0.000 0.414 101 N N 0.904 119.630 118.700 0.043 0.000 2.058 101 N HA -0.237 4.502 4.740 -0.001 0.000 0.191 101 N C 1.877 177.478 175.510 0.151 0.000 1.037 101 N CA 1.723 54.821 53.050 0.080 0.000 0.848 101 N CB -0.151 38.372 38.487 0.059 0.000 1.021 101 N HN 0.395 nan 8.380 nan 0.000 0.422 102 Q N 0.031 119.884 119.800 0.087 0.000 2.062 102 Q HA -0.141 4.198 4.340 -0.001 0.000 0.209 102 Q C 2.153 178.101 176.000 -0.086 0.000 0.996 102 Q CA 1.910 57.673 55.803 -0.066 0.000 0.859 102 Q CB -0.084 28.546 28.738 -0.180 0.000 0.920 102 Q HN 0.233 nan 8.270 nan 0.000 0.415 103 V N 0.348 120.241 119.914 -0.035 0.000 2.343 103 V HA -0.252 3.867 4.120 -0.001 0.000 0.247 103 V C 1.900 178.009 176.094 0.025 0.000 1.051 103 V CA 1.794 64.066 62.300 -0.046 0.000 1.036 103 V CB -0.659 31.133 31.823 -0.052 0.000 0.654 103 V HN 0.344 nan 8.190 nan 0.000 0.451 104 F N 0.603 120.534 119.950 -0.032 0.000 2.091 104 F HA -0.319 4.209 4.527 0.001 0.000 0.299 104 F C 2.666 178.486 175.800 0.033 0.000 1.103 104 F CA 2.557 60.564 58.000 0.013 0.000 1.228 104 F CB -0.115 38.916 39.000 0.051 0.000 0.984 104 F HN 0.139 nan 8.300 nan 0.000 0.477 105 Q N -0.455 119.537 119.800 0.319 0.000 2.083 105 Q HA -0.151 4.188 4.340 -0.001 0.000 0.198 105 Q C 1.979 178.040 176.000 0.101 0.000 0.969 105 Q CA 1.616 57.572 55.803 0.255 0.000 0.838 105 Q CB -0.007 28.920 28.738 0.316 0.000 0.900 105 Q HN 0.481 nan 8.270 nan 0.000 0.436 106 M N -0.786 118.817 119.600 0.005 0.000 2.514 106 M HA 0.234 4.713 4.480 -0.001 0.000 0.258 106 M C 0.541 176.799 176.300 -0.071 0.000 1.159 106 M CA 0.552 55.821 55.300 -0.050 0.000 1.116 106 M CB 1.298 33.771 32.600 -0.213 0.000 1.333 106 M HN 0.305 nan 8.290 nan 0.000 0.487 107 G N 1.747 110.493 108.800 -0.091 0.000 2.731 107 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.686 107 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.686 107 G C 0.097 174.929 174.900 -0.114 0.000 1.395 107 G CA 0.008 45.047 45.100 -0.101 0.000 0.870 107 G HN 0.541 nan 8.290 nan 0.000 0.591 108 E N -0.106 120.032 120.200 -0.102 0.000 2.274 108 E HA -0.096 4.253 4.350 -0.001 0.000 0.194 108 E C 2.211 178.760 176.600 -0.084 0.000 0.996 108 E CA 1.710 58.049 56.400 -0.101 0.000 0.840 108 E CB -0.189 29.457 29.700 -0.090 0.000 0.772 108 E HN 0.601 nan 8.360 nan 0.000 0.491 109 T N 0.428 114.943 114.554 -0.065 0.000 2.595 109 T HA -0.141 4.208 4.350 -0.001 0.000 0.264 109 T C 1.817 176.495 174.700 -0.037 0.000 1.058 109 T CA 1.677 63.754 62.100 -0.039 0.000 1.166 109 T CB -1.008 67.844 68.868 -0.027 0.000 0.863 109 T HN 0.474 nan 8.240 nan 0.000 0.415 110 G N 0.848 109.619 108.800 -0.048 0.000 2.717 110 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.224 110 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.224 110 G C 1.538 176.344 174.900 -0.156 0.000 1.088 110 G CA 1.930 46.996 45.100 -0.058 0.000 0.734 110 G HN 0.680 nan 8.290 nan 0.000 0.616 111 V N -4.411 115.350 119.914 -0.254 0.000 3.480 111 V HA 0.667 4.786 4.120 -0.001 0.000 0.263 111 V C 2.460 178.446 176.094 -0.180 0.000 1.442 111 V CA 1.013 63.004 62.300 -0.515 0.000 1.053 111 V CB -0.119 31.288 31.823 -0.694 0.000 0.846 111 V HN 0.346 nan 8.190 nan 0.000 0.440 112 A N 1.714 124.484 122.820 -0.082 0.000 2.076 112 A HA 0.058 4.377 4.320 -0.001 0.000 0.220 112 A C 2.196 179.810 177.584 0.051 0.000 1.160 112 A CA 2.049 54.075 52.037 -0.019 0.000 0.653 112 A CB -1.230 17.758 19.000 -0.020 0.000 0.801 112 A HN 0.886 nan 8.150 nan 0.000 0.455 113 G N -1.535 107.327 108.800 0.103 0.000 2.448 113 G HA2 -0.026 3.933 3.960 -0.001 0.000 0.218 113 G HA3 -0.026 3.933 3.960 -0.001 0.000 0.218 113 G C 0.542 175.584 174.900 0.236 0.000 1.135 113 G CA 0.137 45.331 45.100 0.157 0.000 0.784 113 G HN 0.368 nan 8.290 nan 0.000 0.543 114 F N 2.919 122.849 119.950 -0.032 0.000 2.600 114 F HA 0.140 4.666 4.527 -0.002 0.000 0.369 114 F C 2.119 177.897 175.800 -0.037 0.000 1.164 114 F CA -0.371 57.608 58.000 -0.035 0.000 1.375 114 F CB -1.139 37.823 39.000 -0.064 0.000 1.633 114 F HN -0.036 nan 8.300 nan 0.000 0.624 115 T N -0.602 114.016 114.554 0.107 0.000 2.624 115 T HA -0.273 4.076 4.350 -0.001 0.000 0.268 115 T C 2.016 176.731 174.700 0.024 0.000 1.041 115 T CA 1.879 64.009 62.100 0.051 0.000 1.159 115 T CB -0.077 68.805 68.868 0.024 0.000 0.863 115 T HN 0.349 nan 8.240 nan 0.000 0.434 116 N N 0.890 119.587 118.700 -0.005 0.000 2.188 116 N HA -0.002 4.737 4.740 -0.001 0.000 0.184 116 N C 2.207 177.708 175.510 -0.014 0.000 1.018 116 N CA 0.905 53.942 53.050 -0.022 0.000 0.858 116 N CB -0.530 37.931 38.487 -0.044 0.000 0.989 116 N HN 0.269 nan 8.380 nan 0.000 0.426 117 S N 1.263 116.967 115.700 0.007 0.000 2.368 117 S HA 0.051 4.520 4.470 -0.001 0.000 0.225 117 S C 2.147 176.743 174.600 -0.006 0.000 1.030 117 S CA 0.528 58.739 58.200 0.017 0.000 0.999 117 S CB -0.195 63.070 63.200 0.107 0.000 0.844 117 S HN 0.212 nan 8.310 nan 0.000 0.459 118 L N 1.037 122.275 121.223 0.025 0.000 1.989 118 L HA -0.142 4.197 4.340 -0.001 0.000 0.211 118 L C 2.769 179.635 176.870 -0.006 0.000 1.071 118 L CA 1.473 56.319 54.840 0.009 0.000 0.749 118 L CB -0.468 41.611 42.059 0.033 0.000 0.890 118 L HN 0.250 nan 8.230 nan 0.000 0.431 119 R N 0.082 120.576 120.500 -0.010 0.000 2.083 119 R HA -0.205 4.134 4.340 -0.001 0.000 0.237 119 R C 2.318 178.585 176.300 -0.056 0.000 1.137 119 R CA 1.833 57.916 56.100 -0.028 0.000 0.951 119 R CB -0.200 30.084 30.300 -0.027 0.000 0.851 119 R HN 0.302 nan 8.270 nan 0.000 0.434 120 M N 0.271 119.837 119.600 -0.058 0.000 2.175 120 M HA -0.153 4.326 4.480 -0.001 0.000 0.264 120 M C 2.219 178.435 176.300 -0.139 0.000 1.063 120 M CA 1.398 56.644 55.300 -0.091 0.000 1.119 120 M CB -0.095 32.469 32.600 -0.059 0.000 1.377 120 M HN 0.189 nan 8.290 nan 0.000 0.415 121 L N -0.466 120.717 121.223 -0.066 0.000 2.056 121 L HA -0.223 4.116 4.340 -0.001 0.000 0.207 121 L C 2.626 179.453 176.870 -0.071 0.000 1.078 121 L CA 1.372 56.218 54.840 0.010 0.000 0.749 121 L CB -0.594 41.508 42.059 0.071 0.000 0.901 121 L HN 0.375 nan 8.230 nan 0.000 0.433 122 Q N -0.092 119.678 119.800 -0.049 0.000 2.124 122 Q HA -0.259 4.080 4.340 -0.001 0.000 0.202 122 Q C 2.123 178.044 176.000 -0.132 0.000 0.977 122 Q CA 1.562 57.337 55.803 -0.047 0.000 0.850 122 Q CB 0.071 28.797 28.738 -0.019 0.000 0.901 122 Q HN 0.523 nan 8.270 nan 0.000 0.429 123 Q N -0.062 119.629 119.800 -0.182 0.000 2.436 123 Q HA -0.054 4.285 4.340 -0.001 0.000 0.209 123 Q C -0.235 175.519 176.000 -0.410 0.000 0.965 123 Q CA 0.560 56.227 55.803 -0.228 0.000 0.910 123 Q CB 0.282 28.911 28.738 -0.182 0.000 0.980 123 Q HN 0.219 nan 8.270 nan 0.000 0.491 124 K N 0.173 120.144 120.400 -0.715 0.000 3.129 124 K HA -0.202 4.117 4.320 -0.001 0.000 0.273 124 K C -0.758 175.011 176.600 -1.384 0.000 1.123 124 K CA 0.501 55.830 56.287 -1.596 0.000 0.800 124 K CB -1.344 30.525 32.500 -1.051 0.000 1.238 124 K HN 0.289 nan 8.250 nan 0.000 0.492 125 R N 0.392 120.457 120.500 -0.725 0.000 3.268 125 R HA 0.050 4.390 4.340 -0.001 0.000 0.217 125 R C 0.730 176.924 176.300 -0.176 0.000 1.568 125 R CA -0.112 55.764 56.100 -0.374 0.000 1.322 125 R CB -0.236 29.941 30.300 -0.205 0.000 1.280 125 R HN 0.307 nan 8.270 nan 0.000 0.667 126 W N 0.750 122.057 121.300 0.012 0.000 2.379 126 W HA -0.143 4.518 4.660 0.002 0.000 0.307 126 W C 1.331 177.866 176.519 0.027 0.000 1.200 126 W CA 0.248 57.610 57.345 0.028 0.000 1.297 126 W CB 0.083 29.566 29.460 0.038 0.000 1.140 126 W HN 0.399 nan 8.180 nan 0.000 0.507 127 D N 0.247 120.800 120.400 0.256 0.000 2.117 127 D HA -0.156 4.484 4.640 -0.001 0.000 0.198 127 D C 1.776 178.131 176.300 0.091 0.000 0.982 127 D CA 1.448 55.536 54.000 0.147 0.000 0.828 127 D CB -0.411 40.450 40.800 0.102 0.000 0.967 127 D HN 0.234 nan 8.370 nan 0.000 0.464 128 E N 0.437 120.671 120.200 0.057 0.000 2.051 128 E HA -0.144 4.205 4.350 -0.001 0.000 0.192 128 E C 2.115 178.734 176.600 0.031 0.000 0.991 128 E CA 1.048 57.461 56.400 0.022 0.000 0.799 128 E CB -0.106 29.587 29.700 -0.013 0.000 0.748 128 E HN 0.211 nan 8.360 nan 0.000 0.449 129 A N 1.622 124.475 122.820 0.055 0.000 1.873 129 A HA -0.224 4.095 4.320 -0.001 0.000 0.218 129 A C 2.434 180.068 177.584 0.083 0.000 1.193 129 A CA 2.050 54.123 52.037 0.059 0.000 0.629 129 A CB -0.929 18.136 19.000 0.107 0.000 0.826 129 A HN 0.315 nan 8.150 nan 0.000 0.447 130 A N -0.676 122.224 122.820 0.134 0.000 1.883 130 A HA -0.045 4.274 4.320 -0.001 0.000 0.217 130 A C 2.257 179.881 177.584 0.066 0.000 1.186 130 A CA 1.972 54.092 52.037 0.138 0.000 0.624 130 A CB -1.086 18.006 19.000 0.153 0.000 0.822 130 A HN 0.463 nan 8.150 nan 0.000 0.444 131 V N 1.221 121.153 119.914 0.031 0.000 2.287 131 V HA -0.303 3.816 4.120 -0.001 0.000 0.248 131 V C 2.543 178.619 176.094 -0.029 0.000 1.053 131 V CA 2.242 64.531 62.300 -0.019 0.000 1.027 131 V CB -0.990 30.823 31.823 -0.017 0.000 0.646 131 V HN 0.761 nan 8.190 nan 0.000 0.447 132 N N 0.206 118.902 118.700 -0.007 0.000 2.120 132 N HA -0.145 4.594 4.740 -0.001 0.000 0.188 132 N C 1.894 177.408 175.510 0.006 0.000 1.024 132 N CA 1.516 54.553 53.050 -0.022 0.000 0.852 132 N CB -0.112 38.359 38.487 -0.026 0.000 1.003 132 N HN 0.444 nan 8.380 nan 0.000 0.424 133 L N 0.742 122.022 121.223 0.094 0.000 2.127 133 L HA -0.138 4.201 4.340 -0.001 0.000 0.211 133 L C 2.489 179.536 176.870 0.295 0.000 1.089 133 L CA 1.288 56.297 54.840 0.282 0.000 0.757 133 L CB -0.357 41.943 42.059 0.403 0.000 0.899 133 L HN 0.190 nan 8.230 nan 0.000 0.434 134 A N -0.491 122.350 122.820 0.034 0.000 2.067 134 A HA -0.085 4.235 4.320 -0.001 0.000 0.217 134 A C 1.410 178.882 177.584 -0.186 0.000 1.156 134 A CA 0.525 52.387 52.037 -0.291 0.000 0.683 134 A CB -0.218 18.357 19.000 -0.710 0.000 0.808 134 A HN 0.255 nan 8.150 nan 0.000 0.455 135 K N 1.925 122.276 120.400 -0.081 0.000 2.686 135 K HA 0.158 4.477 4.320 -0.001 0.000 0.244 135 K C -0.429 176.169 176.600 -0.004 0.000 1.262 135 K CA 0.368 56.625 56.287 -0.050 0.000 1.199 135 K CB -0.459 32.000 32.500 -0.069 0.000 1.428 135 K HN 0.526 nan 8.250 nan 0.000 0.247 136 S N -1.483 114.283 115.700 0.109 0.000 2.550 136 S HA 0.263 4.732 4.470 -0.001 0.000 0.270 136 S C 0.540 175.287 174.600 0.245 0.000 1.145 136 S CA -1.209 57.092 58.200 0.169 0.000 0.852 136 S CB 1.950 65.346 63.200 0.327 0.000 1.119 136 S HN 0.443 nan 8.310 nan 0.000 0.465 137 R N 0.056 120.690 120.500 0.223 0.000 2.105 137 R HA -0.138 4.202 4.340 -0.001 0.000 0.239 137 R C 1.799 178.270 176.300 0.285 0.000 1.135 137 R CA 2.084 58.309 56.100 0.208 0.000 0.967 137 R CB -0.515 29.893 30.300 0.180 0.000 0.861 137 R HN 0.788 nan 8.270 nan 0.000 0.442 138 W N 0.829 122.249 121.300 0.201 0.000 2.298 138 W HA -0.339 4.320 4.660 -0.000 0.000 0.328 138 W C 1.955 178.581 176.519 0.177 0.000 1.259 138 W CA 2.117 59.590 57.345 0.214 0.000 1.251 138 W CB -1.215 28.443 29.460 0.330 0.000 1.161 138 W HN 0.213 nan 8.180 nan 0.000 0.466 139 Y N 1.501 121.759 120.300 -0.070 0.000 2.181 139 Y HA -0.264 4.284 4.550 -0.002 0.000 0.288 139 Y C 2.213 178.003 175.900 -0.184 0.000 1.146 139 Y CA 2.796 60.686 58.100 -0.350 0.000 1.164 139 Y CB -0.978 37.391 38.460 -0.151 0.000 0.982 139 Y HN 0.073 nan 8.280 nan 0.000 0.515 140 N N -0.721 118.009 118.700 0.050 0.000 2.270 140 N HA -0.160 4.580 4.740 -0.001 0.000 0.181 140 N C 1.629 177.087 175.510 -0.088 0.000 1.016 140 N CA 1.167 54.221 53.050 0.007 0.000 0.870 140 N CB -0.053 38.490 38.487 0.093 0.000 0.979 140 N HN 0.339 nan 8.380 nan 0.000 0.431 141 Q N -0.398 119.364 119.800 -0.064 0.000 2.123 141 Q HA 0.050 4.389 4.340 -0.001 0.000 0.196 141 Q C 0.567 176.497 176.000 -0.117 0.000 0.958 141 Q CA 1.094 56.866 55.803 -0.053 0.000 0.841 141 Q CB -0.116 28.635 28.738 0.022 0.000 0.915 141 Q HN 0.430 nan 8.270 nan 0.000 0.455 142 T N -1.792 112.635 114.554 -0.211 0.000 3.466 142 T HA 0.299 4.648 4.350 -0.001 0.000 0.297 142 T C -2.277 172.135 174.700 -0.479 0.000 1.640 142 T CA -1.564 60.385 62.100 -0.250 0.000 1.631 142 T CB 1.295 70.089 68.868 -0.122 0.000 0.928 142 T HN -0.073 nan 8.240 nan 0.000 0.688 143 P HA -0.017 nan 4.420 nan 0.000 0.219 143 P C 0.732 177.685 177.300 -0.578 0.000 1.150 143 P CA 0.940 63.488 63.100 -0.920 0.000 0.814 143 P CB 0.350 31.604 31.700 -0.744 0.000 0.787 144 D N -0.386 119.816 120.400 -0.330 0.000 2.117 144 D HA -0.116 4.523 4.640 -0.001 0.000 0.198 144 D C 2.218 178.408 176.300 -0.184 0.000 0.982 144 D CA 0.871 54.746 54.000 -0.208 0.000 0.828 144 D CB -0.525 40.191 40.800 -0.140 0.000 0.967 144 D HN 0.113 nan 8.370 nan 0.000 0.464 145 R N 0.627 121.024 120.500 -0.172 0.000 2.066 145 R HA -0.055 4.284 4.340 -0.001 0.000 0.232 145 R C 2.089 178.329 176.300 -0.100 0.000 1.131 145 R CA 1.338 57.392 56.100 -0.077 0.000 0.955 145 R CB -0.183 30.122 30.300 0.008 0.000 0.851 145 R HN 0.096 nan 8.270 nan 0.000 0.432 146 A N 1.493 124.087 122.820 -0.377 0.000 1.933 146 A HA -0.213 4.106 4.320 -0.001 0.000 0.218 146 A C 2.108 179.583 177.584 -0.183 0.000 1.175 146 A CA 1.685 53.307 52.037 -0.690 0.000 0.628 146 A CB -0.492 17.631 19.000 -1.462 0.000 0.814 146 A HN 0.392 nan 8.150 nan 0.000 0.444 147 K N -0.391 119.943 120.400 -0.109 0.000 2.057 147 K HA -0.160 4.159 4.320 -0.001 0.000 0.207 147 K C 2.260 178.886 176.600 0.043 0.000 1.049 147 K CA 1.333 57.665 56.287 0.076 0.000 0.931 147 K CB -0.203 32.326 32.500 0.047 0.000 0.714 147 K HN 0.449 nan 8.250 nan 0.000 0.440 148 R N 0.128 120.605 120.500 -0.038 0.000 2.081 148 R HA -0.102 4.237 4.340 -0.001 0.000 0.235 148 R C 2.305 178.678 176.300 0.123 0.000 1.131 148 R CA 1.524 57.559 56.100 -0.108 0.000 0.960 148 R CB -0.288 29.776 30.300 -0.394 0.000 0.856 148 R HN 0.091 nan 8.270 nan 0.000 0.436 149 V N 1.112 121.182 119.914 0.259 0.000 2.407 149 V HA -0.166 3.953 4.120 -0.001 0.000 0.245 149 V C 2.225 178.547 176.094 0.381 0.000 1.041 149 V CA 1.383 63.902 62.300 0.365 0.000 1.040 149 V CB -0.292 31.882 31.823 0.585 0.000 0.671 149 V HN 0.240 nan 8.190 nan 0.000 0.455 150 I N 0.094 120.942 120.570 0.464 0.000 2.208 150 I HA -0.261 3.908 4.170 -0.001 0.000 0.245 150 I C 2.542 178.832 176.117 0.289 0.000 1.097 150 I CA 1.867 63.449 61.300 0.469 0.000 1.363 150 I CB -0.579 37.633 38.000 0.355 0.000 1.051 150 I HN 0.286 nan 8.210 nan 0.000 0.413 151 T N 0.061 114.718 114.554 0.171 0.000 2.788 151 T HA -0.165 4.184 4.350 -0.001 0.000 0.268 151 T C 1.868 176.588 174.700 0.034 0.000 1.044 151 T CA 1.984 64.137 62.100 0.089 0.000 1.139 151 T CB -0.297 68.599 68.868 0.046 0.000 0.867 151 T HN 0.420 nan 8.240 nan 0.000 0.454 152 T N 1.510 116.077 114.554 0.022 0.000 2.674 152 T HA -0.025 4.324 4.350 -0.001 0.000 0.265 152 T C 1.616 176.167 174.700 -0.249 0.000 1.039 152 T CA 1.116 63.119 62.100 -0.162 0.000 1.150 152 T CB -0.677 68.074 68.868 -0.196 0.000 0.864 152 T HN 0.381 nan 8.240 nan 0.000 0.427 153 F N 1.112 121.010 119.950 -0.087 0.000 2.154 153 F HA -0.113 4.414 4.527 -0.000 0.000 0.301 153 F C 2.841 178.503 175.800 -0.229 0.000 1.087 153 F CA 1.065 58.989 58.000 -0.126 0.000 1.274 153 F CB -0.154 38.888 39.000 0.069 0.000 1.009 153 F HN -0.020 nan 8.300 nan 0.000 0.485 154 R N 0.004 120.561 120.500 0.095 0.000 2.075 154 R HA -0.133 4.206 4.340 -0.001 0.000 0.232 154 R C 2.081 178.266 176.300 -0.192 0.000 1.126 154 R CA 1.935 58.063 56.100 0.046 0.000 0.963 154 R CB -0.281 30.079 30.300 0.101 0.000 0.858 154 R HN 0.371 nan 8.270 nan 0.000 0.435 155 T N -4.899 109.517 114.554 -0.230 0.000 2.990 155 T HA 0.192 4.541 4.350 -0.001 0.000 0.249 155 T C 1.207 175.696 174.700 -0.352 0.000 1.039 155 T CA 0.437 62.392 62.100 -0.242 0.000 1.036 155 T CB 0.784 69.576 68.868 -0.127 0.000 0.994 155 T HN 0.325 nan 8.240 nan 0.000 0.489 156 G N 2.268 110.796 108.800 -0.452 0.000 2.258 156 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.274 156 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.274 156 G C 0.223 174.868 174.900 -0.426 0.000 1.021 156 G CA 0.869 45.678 45.100 -0.484 0.000 0.798 156 G HN 1.223 nan 8.290 nan 0.000 0.507 157 T N -4.775 109.562 114.554 -0.362 0.000 2.910 157 T HA 0.602 4.951 4.350 -0.001 0.000 0.287 157 T C 0.365 174.899 174.700 -0.275 0.000 1.050 157 T CA -0.678 61.262 62.100 -0.266 0.000 1.011 157 T CB 1.463 70.279 68.868 -0.086 0.000 1.195 157 T HN 0.280 nan 8.240 nan 0.000 0.540 158 W N 0.132 121.440 121.300 0.013 0.000 3.194 158 W HA 0.276 4.934 4.660 -0.003 0.000 0.408 158 W C 0.749 177.329 176.519 0.102 0.000 1.072 158 W CA -0.598 56.791 57.345 0.074 0.000 1.953 158 W CB 0.227 29.712 29.460 0.043 0.000 1.091 158 W HN 0.744 nan 8.180 nan 0.000 0.699 159 D N 0.757 121.282 120.400 0.209 0.000 2.182 159 D HA -0.186 4.453 4.640 -0.001 0.000 0.201 159 D C 2.211 178.575 176.300 0.107 0.000 0.986 159 D CA 1.526 55.605 54.000 0.131 0.000 0.847 159 D CB -0.278 40.558 40.800 0.060 0.000 0.942 159 D HN 0.166 nan 8.370 nan 0.000 0.467 160 A N -1.103 121.776 122.820 0.099 0.000 2.206 160 A HA -0.055 4.264 4.320 -0.001 0.000 0.211 160 A C 0.987 178.419 177.584 -0.253 0.000 1.158 160 A CA 0.567 52.549 52.037 -0.093 0.000 0.761 160 A CB -0.328 18.567 19.000 -0.174 0.000 0.801 160 A HN 0.276 nan 8.150 nan 0.000 0.473 161 Y N -0.489 119.890 120.300 0.132 0.000 2.471 161 Y HA 0.096 4.645 4.550 -0.002 0.000 0.249 161 Y C 2.016 177.944 175.900 0.047 0.000 1.116 161 Y CA 0.332 58.490 58.100 0.097 0.000 1.240 161 Y CB 0.438 38.983 38.460 0.142 0.000 1.251 161 Y HN 0.398 nan 8.280 nan 0.000 0.527 162 K N 0.629 121.132 120.400 0.172 0.000 2.217 162 K HA -0.014 4.305 4.320 -0.001 0.000 0.202 162 K C -0.118 176.515 176.600 0.055 0.000 1.051 162 K CA 1.141 57.498 56.287 0.116 0.000 0.952 162 K CB -0.218 32.358 32.500 0.127 0.000 0.736 162 K HN 0.213 nan 8.250 nan 0.000 0.453 163 N N 0.000 118.724 118.700 0.040 0.000 1.763 163 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 163 N CA 0.000 53.069 53.050 0.033 0.000 0.885 163 N CB 0.000 38.495 38.487 0.013 0.000 1.341 163 N HN 0.000 nan 8.380 nan 0.000 0.667