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 3c82_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNCNGVITK DEAEKLFNQD VDAAVRGILR NAKLAPVYDS LDAVRHCALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YKNL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.811 176.300 -0.815 0.000 1.140 1 M CA 0.000 54.777 55.300 -0.871 0.000 0.988 1 M CB 0.000 31.626 32.600 -1.624 0.000 1.302 2 N N 2.643 120.959 118.700 -0.640 0.000 2.934 2 N HA 0.492 5.231 4.740 -0.001 0.000 0.253 2 N C -0.061 175.314 175.510 -0.223 0.000 1.466 2 N CA -0.829 52.063 53.050 -0.263 0.000 0.858 2 N CB 0.331 38.791 38.487 -0.045 0.000 1.459 2 N HN 0.558 nan 8.380 nan 0.000 0.532 3 I N -0.337 120.175 120.570 -0.096 0.000 2.248 3 I HA -0.057 4.112 4.170 -0.001 0.000 0.248 3 I C 1.059 176.995 176.117 -0.302 0.000 1.107 3 I CA 1.488 62.659 61.300 -0.214 0.000 1.373 3 I CB -0.487 37.329 38.000 -0.307 0.000 1.055 3 I HN 0.604 nan 8.210 nan 0.000 0.418 4 F N 0.699 120.577 119.950 -0.120 0.000 2.163 4 F HA -0.116 4.411 4.527 -0.000 0.000 0.297 4 F C 2.472 178.318 175.800 0.077 0.000 1.094 4 F CA 1.539 59.511 58.000 -0.046 0.000 1.290 4 F CB -0.647 38.277 39.000 -0.126 0.000 1.017 4 F HN 0.092 nan 8.300 nan 0.000 0.483 5 E N -0.095 120.165 120.200 0.100 0.000 2.106 5 E HA -0.224 4.126 4.350 -0.001 0.000 0.192 5 E C 2.201 178.751 176.600 -0.083 0.000 0.984 5 E CA 1.037 57.432 56.400 -0.008 0.000 0.806 5 E CB -0.233 29.388 29.700 -0.132 0.000 0.750 5 E HN 0.407 nan 8.360 nan 0.000 0.458 6 M N 0.706 120.178 119.600 -0.214 0.000 2.067 6 M HA -0.195 4.284 4.480 -0.001 0.000 0.260 6 M C 2.112 178.344 176.300 -0.113 0.000 1.069 6 M CA 1.589 56.693 55.300 -0.328 0.000 1.117 6 M CB -0.022 32.348 32.600 -0.383 0.000 1.334 6 M HN 0.136 nan 8.290 nan 0.000 0.407 7 L N -0.448 120.735 121.223 -0.066 0.000 2.201 7 L HA -0.180 4.159 4.340 -0.001 0.000 0.212 7 L C 2.580 179.414 176.870 -0.060 0.000 1.105 7 L CA 0.850 55.650 54.840 -0.067 0.000 0.775 7 L CB -0.543 41.415 42.059 -0.168 0.000 0.913 7 L HN 0.325 nan 8.230 nan 0.000 0.440 8 R N 0.786 121.286 120.500 0.000 0.000 2.096 8 R HA -0.132 4.207 4.340 -0.001 0.000 0.235 8 R C 2.032 178.314 176.300 -0.031 0.000 1.127 8 R CA 1.567 57.617 56.100 -0.084 0.000 0.968 8 R CB -0.408 29.899 30.300 0.011 0.000 0.861 8 R HN 0.246 nan 8.270 nan 0.000 0.440 9 I N 0.426 121.016 120.570 0.033 0.000 2.202 9 I HA -0.237 3.933 4.170 -0.001 0.000 0.242 9 I C 1.420 177.592 176.117 0.091 0.000 1.091 9 I CA 1.514 62.863 61.300 0.082 0.000 1.368 9 I CB -0.233 37.881 38.000 0.190 0.000 1.058 9 I HN 0.182 nan 8.210 nan 0.000 0.410 10 D N 0.350 120.827 120.400 0.127 0.000 2.183 10 D HA -0.124 4.516 4.640 -0.001 0.000 0.203 10 D C 2.002 178.354 176.300 0.085 0.000 0.969 10 D CA 1.051 55.128 54.000 0.128 0.000 0.842 10 D CB -0.050 40.859 40.800 0.182 0.000 0.957 10 D HN 0.365 nan 8.370 nan 0.000 0.484 11 E N 0.010 120.236 120.200 0.043 0.000 2.389 11 E HA 0.227 4.576 4.350 -0.001 0.000 0.199 11 E C 1.356 177.962 176.600 0.009 0.000 0.978 11 E CA 0.394 56.830 56.400 0.061 0.000 0.912 11 E CB 0.847 30.584 29.700 0.062 0.000 0.907 11 E HN 0.173 nan 8.360 nan 0.000 0.494 12 G N 1.765 110.539 108.800 -0.043 0.000 2.750 12 G HA2 -0.233 3.727 3.960 -0.001 0.000 0.228 12 G HA3 -0.233 3.727 3.960 -0.001 0.000 0.228 12 G C -0.861 173.975 174.900 -0.106 0.000 1.367 12 G CA -0.074 44.981 45.100 -0.076 0.000 0.871 12 G HN 0.192 nan 8.290 nan 0.000 0.560 13 L N -0.270 120.885 121.223 -0.113 0.000 2.439 13 L HA 0.870 5.209 4.340 -0.001 0.000 0.270 13 L C -0.146 176.658 176.870 -0.110 0.000 0.972 13 L CA -0.599 54.184 54.840 -0.095 0.000 0.836 13 L CB 1.779 43.792 42.059 -0.076 0.000 1.255 13 L HN 0.808 nan 8.230 nan 0.000 0.404 14 R N 5.087 125.532 120.500 -0.092 0.000 2.575 14 R HA 0.503 4.843 4.340 -0.001 0.000 0.293 14 R C -0.001 176.325 176.300 0.045 0.000 0.983 14 R CA -0.680 55.361 56.100 -0.098 0.000 0.887 14 R CB 1.915 31.999 30.300 -0.361 0.000 1.184 14 R HN 0.717 nan 8.270 nan 0.000 0.445 15 L N 1.911 123.155 121.223 0.037 0.000 2.592 15 L HA 0.205 4.544 4.340 -0.001 0.000 0.227 15 L C 0.151 177.070 176.870 0.082 0.000 1.127 15 L CA 0.670 55.545 54.840 0.059 0.000 0.884 15 L CB -0.130 41.947 42.059 0.031 0.000 1.065 15 L HN 0.318 nan 8.230 nan 0.000 0.457 16 K N 0.657 121.124 120.400 0.112 0.000 2.375 16 K HA 0.474 4.793 4.320 -0.001 0.000 0.249 16 K C -0.382 176.347 176.600 0.216 0.000 0.942 16 K CA -1.022 55.339 56.287 0.124 0.000 0.806 16 K CB 2.771 35.325 32.500 0.091 0.000 1.227 16 K HN -0.117 nan 8.250 nan 0.000 0.430 17 I N 2.988 123.661 120.570 0.172 0.000 2.826 17 I HA -0.156 4.014 4.170 -0.001 0.000 0.295 17 I C -0.069 176.230 176.117 0.303 0.000 1.213 17 I CA 0.651 62.066 61.300 0.192 0.000 1.436 17 I CB -0.385 37.666 38.000 0.085 0.000 1.348 17 I HN 0.580 nan 8.210 nan 0.000 0.570 18 Y N 4.560 124.964 120.300 0.173 0.000 2.677 18 Y HA 0.640 5.190 4.550 -0.001 0.000 0.334 18 Y C -1.155 174.830 175.900 0.141 0.000 1.154 18 Y CA -1.520 56.666 58.100 0.144 0.000 1.070 18 Y CB 1.037 39.548 38.460 0.084 0.000 1.294 18 Y HN 0.242 nan 8.280 nan 0.000 0.475 19 K N 2.182 122.641 120.400 0.098 0.000 2.185 19 K HA 0.212 4.532 4.320 -0.001 0.000 0.269 19 K C -1.006 175.595 176.600 0.002 0.000 0.987 19 K CA -0.840 55.384 56.287 -0.104 0.000 0.865 19 K CB 1.253 33.666 32.500 -0.144 0.000 1.090 19 K HN 0.836 nan 8.250 nan 0.000 0.450 20 D N 0.563 120.904 120.400 -0.098 0.000 2.398 20 D HA -0.067 4.572 4.640 -0.001 0.000 0.264 20 D C 1.033 177.334 176.300 0.002 0.000 1.263 20 D CA -0.249 53.775 54.000 0.039 0.000 1.037 20 D CB 0.028 40.847 40.800 0.033 0.000 1.101 20 D HN 0.393 nan 8.370 nan 0.000 0.551 21 T N -1.665 112.908 114.554 0.031 0.000 2.897 21 T HA -0.135 4.215 4.350 -0.001 0.000 0.271 21 T C 0.989 175.633 174.700 -0.093 0.000 1.084 21 T CA 1.163 63.258 62.100 -0.008 0.000 1.123 21 T CB -0.227 68.658 68.868 0.028 0.000 0.865 21 T HN 0.351 nan 8.240 nan 0.000 0.496 22 E N -0.261 119.826 120.200 -0.188 0.000 2.474 22 E HA 0.235 4.584 4.350 -0.001 0.000 0.195 22 E C 1.463 177.686 176.600 -0.628 0.000 1.039 22 E CA 0.551 56.720 56.400 -0.386 0.000 0.881 22 E CB 0.354 29.777 29.700 -0.461 0.000 0.970 22 E HN 0.598 nan 8.360 nan 0.000 0.486 23 G N 1.257 109.787 108.800 -0.450 0.000 2.141 23 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.231 23 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.231 23 G C -0.097 174.543 174.900 -0.434 0.000 0.984 23 G CA -0.100 44.758 45.100 -0.402 0.000 0.660 23 G HN 0.294 nan 8.290 nan 0.000 0.525 24 Y N -0.564 119.612 120.300 -0.206 0.000 2.310 24 Y HA 0.558 5.107 4.550 -0.001 0.000 0.326 24 Y C 0.993 176.720 175.900 -0.289 0.000 1.151 24 Y CA -1.406 56.550 58.100 -0.240 0.000 1.195 24 Y CB 0.767 39.152 38.460 -0.125 0.000 1.210 24 Y HN 0.160 nan 8.280 nan 0.000 0.483 25 Y N 1.827 122.170 120.300 0.072 0.000 2.632 25 Y HA 0.123 4.672 4.550 -0.001 0.000 0.329 25 Y C 0.490 176.308 175.900 -0.136 0.000 1.174 25 Y CA 0.472 58.540 58.100 -0.053 0.000 1.469 25 Y CB 0.406 38.856 38.460 -0.016 0.000 1.242 25 Y HN 0.547 nan 8.280 nan 0.000 0.540 26 T N 4.602 119.061 114.554 -0.159 0.000 2.841 26 T HA 0.682 5.031 4.350 -0.001 0.000 0.296 26 T C -1.305 173.207 174.700 -0.314 0.000 1.166 26 T CA -0.726 61.181 62.100 -0.321 0.000 1.007 26 T CB 2.104 70.573 68.868 -0.665 0.000 1.253 26 T HN 0.548 nan 8.240 nan 0.000 0.511 27 I N -0.652 119.924 120.570 0.011 0.000 3.149 27 I HA 0.564 4.734 4.170 -0.001 0.000 0.310 27 I C 0.565 176.892 176.117 0.350 0.000 1.343 27 I CA 0.327 61.792 61.300 0.276 0.000 0.955 27 I CB 1.568 39.680 38.000 0.187 0.000 1.309 27 I HN 0.930 nan 8.210 nan 0.000 0.478 28 G N 3.866 112.843 108.800 0.295 0.000 2.583 28 G HA2 -0.287 3.673 3.960 -0.001 0.000 0.292 28 G HA3 -0.287 3.673 3.960 -0.001 0.000 0.292 28 G C -0.088 174.912 174.900 0.167 0.000 1.203 28 G CA 0.390 45.599 45.100 0.182 0.000 0.987 28 G HN 0.760 nan 8.290 nan 0.000 0.554 29 I N 2.677 123.299 120.570 0.087 0.000 2.318 29 I HA 0.455 4.625 4.170 -0.001 0.000 0.285 29 I C 1.448 177.677 176.117 0.187 0.000 1.127 29 I CA 0.788 62.054 61.300 -0.057 0.000 1.243 29 I CB 0.078 37.699 38.000 -0.632 0.000 1.498 29 I HN 1.728 nan 8.210 nan 0.000 0.535 30 G N 3.085 112.073 108.800 0.313 0.000 2.198 30 G HA2 -0.348 3.612 3.960 -0.001 0.000 0.260 30 G HA3 -0.348 3.612 3.960 -0.001 0.000 0.260 30 G C 0.191 175.253 174.900 0.270 0.000 1.025 30 G CA 0.054 45.376 45.100 0.370 0.000 0.769 30 G HN 0.769 nan 8.290 nan 0.000 0.507 31 H N 0.329 119.499 119.070 0.166 0.000 3.004 31 H HA 0.485 5.040 4.556 -0.001 0.000 0.267 31 H C 0.989 176.319 175.328 0.003 0.000 1.165 31 H CA -0.836 55.255 56.048 0.072 0.000 1.450 31 H CB 0.225 30.050 29.762 0.105 0.000 1.488 31 H HN 0.270 nan 8.280 nan 0.000 0.478 32 L N 6.618 127.616 121.223 -0.376 0.000 2.499 32 L HA -0.041 4.298 4.340 -0.001 0.000 0.273 32 L C 0.111 176.811 176.870 -0.284 0.000 1.195 32 L CA 0.476 55.160 54.840 -0.260 0.000 0.882 32 L CB 0.401 42.320 42.059 -0.235 0.000 1.133 32 L HN 0.916 nan 8.230 nan 0.000 0.483 33 L N 3.834 125.010 121.223 -0.078 0.000 2.286 33 L HA 0.150 4.489 4.340 -0.001 0.000 0.203 33 L C 0.823 177.679 176.870 -0.024 0.000 1.068 33 L CA 0.502 55.344 54.840 0.004 0.000 0.811 33 L CB 0.241 42.347 42.059 0.077 0.000 0.989 33 L HN 0.751 nan 8.230 nan 0.000 0.467 34 T N -1.951 112.593 114.554 -0.018 0.000 2.827 34 T HA 0.184 4.534 4.350 -0.001 0.000 0.328 34 T C -0.515 174.121 174.700 -0.106 0.000 1.598 34 T CA -0.621 61.449 62.100 -0.050 0.000 1.043 34 T CB 1.542 70.417 68.868 0.013 0.000 1.447 34 T HN -0.039 nan 8.240 nan 0.000 0.491 35 K N 1.004 121.260 120.400 -0.240 0.000 2.374 35 K HA 0.228 4.547 4.320 -0.001 0.000 0.196 35 K C 0.858 177.417 176.600 -0.069 0.000 1.023 35 K CA -0.083 55.935 56.287 -0.448 0.000 1.103 35 K CB 0.401 32.501 32.500 -0.667 0.000 0.848 35 K HN 0.486 nan 8.250 nan 0.000 0.528 36 S N 1.675 117.384 115.700 0.015 0.000 2.576 36 S HA 0.118 4.587 4.470 -0.001 0.000 0.276 36 S C -1.647 173.062 174.600 0.183 0.000 1.339 36 S CA -1.350 56.898 58.200 0.080 0.000 1.039 36 S CB 0.710 63.946 63.200 0.059 0.000 0.902 36 S HN -0.011 nan 8.310 nan 0.000 0.516 37 P HA 0.060 nan 4.420 nan 0.000 0.241 37 P C 0.158 177.641 177.300 0.305 0.000 1.191 37 P CA 0.184 63.405 63.100 0.201 0.000 0.771 37 P CB -0.098 31.671 31.700 0.114 0.000 0.929 38 S N 0.636 116.462 115.700 0.211 0.000 2.448 38 S HA 0.143 4.612 4.470 -0.001 0.000 0.279 38 S C 1.099 175.680 174.600 -0.032 0.000 1.195 38 S CA -0.669 57.596 58.200 0.108 0.000 1.051 38 S CB 0.021 63.245 63.200 0.041 0.000 0.948 38 S HN -0.128 nan 8.310 nan 0.000 0.493 39 L N 6.157 127.286 121.223 -0.155 0.000 2.265 39 L HA 0.009 4.348 4.340 -0.001 0.000 0.215 39 L C 1.843 178.527 176.870 -0.309 0.000 1.117 39 L CA 1.703 56.221 54.840 -0.536 0.000 0.782 39 L CB -0.594 41.274 42.059 -0.318 0.000 0.914 39 L HN 0.679 nan 8.230 nan 0.000 0.441 40 N N -0.004 118.608 118.700 -0.147 0.000 2.171 40 N HA -0.086 4.654 4.740 -0.001 0.000 0.184 40 N C 1.849 177.308 175.510 -0.085 0.000 1.021 40 N CA 1.371 54.364 53.050 -0.095 0.000 0.854 40 N CB -0.261 38.196 38.487 -0.049 0.000 0.994 40 N HN 0.482 nan 8.380 nan 0.000 0.426 41 A N 1.470 124.250 122.820 -0.067 0.000 1.908 41 A HA -0.063 4.256 4.320 -0.001 0.000 0.218 41 A C 2.416 179.964 177.584 -0.060 0.000 1.181 41 A CA 2.038 54.051 52.037 -0.041 0.000 0.627 41 A CB -0.803 18.192 19.000 -0.008 0.000 0.818 41 A HN 0.332 nan 8.150 nan 0.000 0.445 42 A N -0.341 122.404 122.820 -0.126 0.000 1.877 42 A HA -0.180 4.139 4.320 -0.001 0.000 0.216 42 A C 2.118 179.638 177.584 -0.108 0.000 1.186 42 A CA 1.896 53.848 52.037 -0.142 0.000 0.620 42 A CB -0.452 18.312 19.000 -0.394 0.000 0.822 42 A HN 0.546 nan 8.150 nan 0.000 0.443 43 K N -0.510 119.811 120.400 -0.132 0.000 2.147 43 K HA -0.092 4.228 4.320 -0.001 0.000 0.205 43 K C 2.425 178.998 176.600 -0.044 0.000 1.049 43 K CA 1.247 57.486 56.287 -0.080 0.000 0.936 43 K CB -0.168 32.283 32.500 -0.080 0.000 0.722 43 K HN 0.455 nan 8.250 nan 0.000 0.446 44 S N 0.867 116.542 115.700 -0.042 0.000 2.355 44 S HA -0.138 4.332 4.470 -0.001 0.000 0.222 44 S C 1.775 176.369 174.600 -0.011 0.000 1.031 44 S CA 1.114 59.300 58.200 -0.023 0.000 0.993 44 S CB -0.055 63.133 63.200 -0.021 0.000 0.859 44 S HN 0.191 nan 8.310 nan 0.000 0.453 45 E N 0.995 121.190 120.200 -0.007 0.000 2.085 45 E HA -0.133 4.216 4.350 -0.001 0.000 0.194 45 E C 2.079 178.695 176.600 0.026 0.000 0.994 45 E CA 0.904 57.312 56.400 0.013 0.000 0.801 45 E CB -0.705 29.008 29.700 0.020 0.000 0.743 45 E HN 0.464 nan 8.360 nan 0.000 0.453 46 L N 1.936 123.170 121.223 0.018 0.000 1.989 46 L HA -0.195 4.145 4.340 -0.001 0.000 0.211 46 L C 1.590 178.463 176.870 0.005 0.000 1.071 46 L CA 2.003 56.855 54.840 0.020 0.000 0.749 46 L CB -0.608 41.459 42.059 0.012 0.000 0.890 46 L HN -0.073 nan 8.230 nan 0.000 0.431 47 D N -0.337 120.062 120.400 -0.001 0.000 2.123 47 D HA -0.247 4.393 4.640 -0.001 0.000 0.196 47 D C 2.141 178.440 176.300 -0.002 0.000 0.992 47 D CA 1.639 55.636 54.000 -0.003 0.000 0.833 47 D CB -0.133 40.663 40.800 -0.006 0.000 0.954 47 D HN 0.466 nan 8.370 nan 0.000 0.455 48 K N 0.671 121.072 120.400 0.002 0.000 2.097 48 K HA -0.056 4.264 4.320 -0.001 0.000 0.205 48 K C 1.954 178.558 176.600 0.006 0.000 1.050 48 K CA 1.339 57.629 56.287 0.005 0.000 0.938 48 K CB -0.034 32.471 32.500 0.007 0.000 0.718 48 K HN 0.026 nan 8.250 nan 0.000 0.442 49 A N 1.052 123.877 122.820 0.009 0.000 1.930 49 A HA -0.050 4.270 4.320 -0.001 0.000 0.217 49 A C 1.988 179.558 177.584 -0.024 0.000 1.175 49 A CA 1.094 53.129 52.037 -0.002 0.000 0.627 49 A CB -0.274 18.721 19.000 -0.008 0.000 0.815 49 A HN 0.321 nan 8.150 nan 0.000 0.443 50 I N -1.539 119.018 120.570 -0.022 0.000 2.703 50 I HA 0.114 4.283 4.170 -0.001 0.000 0.259 50 I C 1.725 177.836 176.117 -0.011 0.000 1.151 50 I CA 1.432 62.720 61.300 -0.021 0.000 1.470 50 I CB -1.346 36.644 38.000 -0.017 0.000 1.112 50 I HN 0.525 nan 8.210 nan 0.000 0.437 51 G N 2.815 111.611 108.800 -0.007 0.000 2.165 51 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.226 51 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.226 51 G C 0.318 175.216 174.900 -0.003 0.000 1.035 51 G CA 0.376 45.474 45.100 -0.004 0.000 0.744 51 G HN 0.623 nan 8.290 nan 0.000 0.501 52 R N -1.991 118.507 120.500 -0.004 0.000 2.741 52 R HA 0.442 4.782 4.340 -0.001 0.000 0.276 52 R C -1.504 174.794 176.300 -0.003 0.000 1.028 52 R CA -0.917 55.181 56.100 -0.003 0.000 0.865 52 R CB -0.010 30.289 30.300 -0.002 0.000 1.268 52 R HN 0.009 nan 8.270 nan 0.000 0.475 53 N N 0.412 119.110 118.700 -0.003 0.000 2.402 53 N HA 0.207 4.946 4.740 -0.001 0.000 0.252 53 N C -0.163 175.345 175.510 -0.003 0.000 1.118 53 N CA -0.237 52.810 53.050 -0.004 0.000 0.945 53 N CB 0.724 39.209 38.487 -0.004 0.000 1.147 53 N HN 0.529 nan 8.380 nan 0.000 0.495 54 C N 1.457 120.755 119.300 -0.003 0.000 2.674 54 C HA 0.228 4.687 4.460 -0.001 0.000 0.276 54 C C 1.116 176.106 174.990 0.000 0.000 1.300 54 C CA -0.332 58.686 59.018 0.000 0.000 1.732 54 C CB -1.441 26.301 27.740 0.003 0.000 2.076 54 C HN 0.950 nan 8.230 nan 0.000 0.548 55 N N 0.193 118.890 118.700 -0.005 0.000 2.754 55 N HA -0.142 4.598 4.740 -0.001 0.000 0.248 55 N C 0.713 176.221 175.510 -0.003 0.000 1.093 55 N CA 1.417 54.464 53.050 -0.006 0.000 0.699 55 N CB -1.422 37.064 38.487 -0.001 0.000 1.016 55 N HN 0.919 nan 8.380 nan 0.000 0.552 56 G N -2.331 106.466 108.800 -0.005 0.000 2.166 56 G HA2 -0.169 3.791 3.960 -0.001 0.000 0.260 56 G HA3 -0.169 3.791 3.960 -0.001 0.000 0.260 56 G C 0.150 175.066 174.900 0.026 0.000 0.986 56 G CA 1.020 46.122 45.100 0.002 0.000 0.683 56 G HN 1.470 nan 8.290 nan 0.000 0.527 57 V N 0.874 120.803 119.914 0.023 0.000 2.841 57 V HA 0.866 4.985 4.120 -0.001 0.000 0.310 57 V C -0.058 176.052 176.094 0.027 0.000 1.090 57 V CA -0.464 61.856 62.300 0.032 0.000 0.930 57 V CB 1.998 33.837 31.823 0.027 0.000 1.014 57 V HN 0.964 nan 8.190 nan 0.000 0.425 58 I N 2.467 123.056 120.570 0.033 0.000 3.239 58 I HA 0.843 5.012 4.170 -0.001 0.000 0.314 58 I C -0.033 176.098 176.117 0.023 0.000 1.126 58 I CA -0.546 60.769 61.300 0.025 0.000 0.973 58 I CB 2.277 40.292 38.000 0.026 0.000 1.252 58 I HN 0.733 nan 8.210 nan 0.000 0.463 59 T N -1.019 113.546 114.554 0.018 0.000 2.912 59 T HA 0.330 4.679 4.350 -0.001 0.000 0.280 59 T C 0.719 175.431 174.700 0.020 0.000 0.989 59 T CA -0.417 61.692 62.100 0.016 0.000 0.995 59 T CB 1.857 70.731 68.868 0.011 0.000 1.077 59 T HN 0.894 nan 8.240 nan 0.000 0.531 60 K N 0.140 120.551 120.400 0.017 0.000 2.097 60 K HA -0.140 4.179 4.320 -0.001 0.000 0.206 60 K C 1.542 178.158 176.600 0.027 0.000 1.049 60 K CA 1.769 58.069 56.287 0.020 0.000 0.933 60 K CB -0.326 32.182 32.500 0.012 0.000 0.717 60 K HN 0.611 nan 8.250 nan 0.000 0.442 61 D N 0.651 121.062 120.400 0.019 0.000 2.117 61 D HA -0.145 4.495 4.640 -0.001 0.000 0.197 61 D C 1.661 177.976 176.300 0.026 0.000 0.987 61 D CA 1.222 55.233 54.000 0.019 0.000 0.829 61 D CB -0.034 40.771 40.800 0.009 0.000 0.961 61 D HN 0.383 nan 8.370 nan 0.000 0.460 62 E N 0.568 120.781 120.200 0.022 0.000 2.072 62 E HA -0.108 4.242 4.350 -0.001 0.000 0.191 62 E C 2.120 178.741 176.600 0.034 0.000 0.985 62 E CA 0.927 57.338 56.400 0.019 0.000 0.801 62 E CB -0.051 29.655 29.700 0.010 0.000 0.750 62 E HN 0.182 nan 8.360 nan 0.000 0.452 63 A N 1.392 124.240 122.820 0.047 0.000 1.908 63 A HA -0.266 4.054 4.320 -0.001 0.000 0.218 63 A C 1.976 179.640 177.584 0.134 0.000 1.181 63 A CA 1.719 53.800 52.037 0.073 0.000 0.627 63 A CB -0.449 18.586 19.000 0.059 0.000 0.818 63 A HN 0.146 nan 8.150 nan 0.000 0.445 64 E N -0.616 119.660 120.200 0.127 0.000 2.150 64 E HA -0.179 4.171 4.350 -0.001 0.000 0.193 64 E C 2.038 178.740 176.600 0.171 0.000 0.985 64 E CA 1.417 57.931 56.400 0.191 0.000 0.814 64 E CB -0.058 29.707 29.700 0.108 0.000 0.752 64 E HN 0.713 nan 8.360 nan 0.000 0.466 65 K N 0.667 121.126 120.400 0.098 0.000 2.025 65 K HA -0.137 4.183 4.320 -0.001 0.000 0.207 65 K C 1.999 178.658 176.600 0.098 0.000 1.049 65 K CA 1.063 57.391 56.287 0.068 0.000 0.933 65 K CB -0.161 32.358 32.500 0.031 0.000 0.714 65 K HN 0.092 nan 8.250 nan 0.000 0.438 66 L N 0.403 121.681 121.223 0.091 0.000 2.042 66 L HA -0.166 4.174 4.340 -0.001 0.000 0.210 66 L C 2.473 179.503 176.870 0.267 0.000 1.076 66 L CA 1.616 56.497 54.840 0.068 0.000 0.749 66 L CB -0.432 41.581 42.059 -0.078 0.000 0.893 66 L HN 0.321 nan 8.230 nan 0.000 0.432 67 F N 0.816 120.864 119.950 0.163 0.000 2.095 67 F HA -0.315 4.211 4.527 -0.001 0.000 0.298 67 F C 2.248 178.242 175.800 0.323 0.000 1.104 67 F CA 1.809 59.977 58.000 0.280 0.000 1.232 67 F CB -0.006 39.137 39.000 0.238 0.000 0.987 67 F HN 0.148 nan 8.300 nan 0.000 0.475 68 N N -0.007 118.814 118.700 0.201 0.000 2.069 68 N HA -0.243 4.496 4.740 -0.001 0.000 0.191 68 N C 1.742 177.333 175.510 0.136 0.000 1.031 68 N CA 1.769 54.886 53.050 0.113 0.000 0.852 68 N CB -0.171 38.331 38.487 0.024 0.000 1.018 68 N HN 0.411 nan 8.380 nan 0.000 0.423 69 Q N 0.032 119.912 119.800 0.134 0.000 2.096 69 Q HA -0.163 4.176 4.340 -0.001 0.000 0.204 69 Q C 1.080 177.165 176.000 0.143 0.000 0.982 69 Q CA 1.293 57.164 55.803 0.113 0.000 0.850 69 Q CB 0.022 28.816 28.738 0.093 0.000 0.901 69 Q HN 0.437 nan 8.270 nan 0.000 0.422 70 D N -0.286 120.253 120.400 0.232 0.000 2.117 70 D HA -0.118 4.521 4.640 -0.001 0.000 0.197 70 D C 1.959 178.417 176.300 0.264 0.000 0.987 70 D CA 0.891 55.048 54.000 0.262 0.000 0.829 70 D CB -0.122 40.929 40.800 0.418 0.000 0.961 70 D HN 0.056 nan 8.370 nan 0.000 0.460 71 V N 1.243 121.291 119.914 0.224 0.000 2.307 71 V HA -0.196 3.924 4.120 -0.001 0.000 0.245 71 V C 2.203 178.305 176.094 0.012 0.000 1.045 71 V CA 1.534 63.856 62.300 0.037 0.000 1.024 71 V CB -0.374 31.206 31.823 -0.405 0.000 0.651 71 V HN 0.114 nan 8.190 nan 0.000 0.449 72 D N 0.440 120.867 120.400 0.045 0.000 2.126 72 D HA -0.216 4.423 4.640 -0.001 0.000 0.190 72 D C 2.190 178.497 176.300 0.012 0.000 1.001 72 D CA 2.020 56.040 54.000 0.033 0.000 0.841 72 D CB -0.057 40.775 40.800 0.053 0.000 0.949 72 D HN 0.399 nan 8.370 nan 0.000 0.446 73 A N 0.694 123.532 122.820 0.030 0.000 1.933 73 A HA -0.013 4.306 4.320 -0.001 0.000 0.218 73 A C 2.371 179.948 177.584 -0.012 0.000 1.175 73 A CA 2.400 54.442 52.037 0.008 0.000 0.628 73 A CB -0.738 18.273 19.000 0.019 0.000 0.814 73 A HN 0.312 nan 8.150 nan 0.000 0.444 74 A N -0.450 122.377 122.820 0.013 0.000 1.877 74 A HA -0.020 4.299 4.320 -0.001 0.000 0.216 74 A C 2.238 179.785 177.584 -0.062 0.000 1.186 74 A CA 1.860 53.898 52.037 0.002 0.000 0.620 74 A CB -1.017 18.042 19.000 0.097 0.000 0.822 74 A HN 0.400 nan 8.150 nan 0.000 0.443 75 V N -0.010 119.855 119.914 -0.083 0.000 2.295 75 V HA -0.276 3.843 4.120 -0.001 0.000 0.246 75 V C 2.637 178.614 176.094 -0.195 0.000 1.049 75 V CA 2.278 64.470 62.300 -0.179 0.000 1.024 75 V CB -0.841 30.896 31.823 -0.144 0.000 0.648 75 V HN 0.508 nan 8.190 nan 0.000 0.447 76 R N -0.027 120.404 120.500 -0.115 0.000 2.096 76 R HA -0.117 4.223 4.340 -0.001 0.000 0.235 76 R C 2.443 178.682 176.300 -0.102 0.000 1.127 76 R CA 1.400 57.440 56.100 -0.099 0.000 0.968 76 R CB -0.769 29.498 30.300 -0.055 0.000 0.861 76 R HN 0.622 nan 8.270 nan 0.000 0.440 77 G N 1.181 109.927 108.800 -0.090 0.000 2.421 77 G HA2 -0.239 3.721 3.960 -0.001 0.000 0.216 77 G HA3 -0.239 3.721 3.960 -0.001 0.000 0.216 77 G C 1.444 176.283 174.900 -0.101 0.000 1.171 77 G CA 0.542 45.596 45.100 -0.078 0.000 0.775 77 G HN 0.160 nan 8.290 nan 0.000 0.543 78 I N 0.554 121.035 120.570 -0.148 0.000 2.151 78 I HA -0.190 3.979 4.170 -0.001 0.000 0.243 78 I C 2.676 178.678 176.117 -0.192 0.000 1.080 78 I CA 0.904 62.094 61.300 -0.183 0.000 1.339 78 I CB -0.187 37.614 38.000 -0.332 0.000 1.039 78 I HN 0.120 nan 8.210 nan 0.000 0.409 79 L N 0.409 121.484 121.223 -0.247 0.000 2.265 79 L HA -0.174 4.165 4.340 -0.001 0.000 0.215 79 L C 2.214 179.029 176.870 -0.093 0.000 1.117 79 L CA 1.154 55.884 54.840 -0.184 0.000 0.782 79 L CB -0.486 41.459 42.059 -0.190 0.000 0.914 79 L HN 0.407 nan 8.230 nan 0.000 0.441 80 R N -1.633 118.819 120.500 -0.079 0.000 2.432 80 R HA 0.124 4.464 4.340 -0.001 0.000 0.260 80 R C 0.592 176.870 176.300 -0.036 0.000 0.935 80 R CA -0.174 55.898 56.100 -0.047 0.000 1.080 80 R CB -0.288 29.987 30.300 -0.041 0.000 1.155 80 R HN 0.032 nan 8.270 nan 0.000 0.531 81 N N 0.893 119.568 118.700 -0.041 0.000 2.419 81 N HA 0.161 4.900 4.740 -0.001 0.000 0.264 81 N C 0.519 176.023 175.510 -0.011 0.000 1.031 81 N CA 0.314 53.349 53.050 -0.025 0.000 0.951 81 N CB 1.770 40.240 38.487 -0.027 0.000 1.101 81 N HN 0.254 nan 8.380 nan 0.000 0.488 82 A N 4.797 127.615 122.820 -0.004 0.000 1.940 82 A HA -0.149 4.170 4.320 -0.001 0.000 0.219 82 A C 1.839 179.430 177.584 0.011 0.000 1.176 82 A CA 1.466 53.505 52.037 0.003 0.000 0.631 82 A CB -0.083 18.919 19.000 0.002 0.000 0.814 82 A HN 0.798 nan 8.150 nan 0.000 0.446 83 K N -0.796 119.612 120.400 0.013 0.000 2.314 83 K HA 0.247 4.566 4.320 -0.001 0.000 0.198 83 K C 1.564 178.183 176.600 0.032 0.000 1.045 83 K CA 0.608 56.908 56.287 0.021 0.000 0.988 83 K CB -0.057 32.456 32.500 0.021 0.000 0.783 83 K HN 0.437 nan 8.250 nan 0.000 0.484 84 L N 0.082 121.322 121.223 0.028 0.000 2.253 84 L HA 0.109 4.448 4.340 -0.001 0.000 0.205 84 L C 2.511 179.425 176.870 0.072 0.000 1.078 84 L CA 0.457 55.325 54.840 0.046 0.000 0.805 84 L CB -0.437 41.635 42.059 0.023 0.000 0.963 84 L HN 0.083 nan 8.230 nan 0.000 0.459 85 A N 1.159 124.003 122.820 0.039 0.000 1.892 85 A HA -0.150 4.169 4.320 -0.001 0.000 0.218 85 A C -0.118 177.535 177.584 0.115 0.000 1.188 85 A CA 1.942 54.012 52.037 0.055 0.000 0.631 85 A CB -1.819 17.190 19.000 0.015 0.000 0.822 85 A HN 0.263 nan 8.150 nan 0.000 0.447 86 P HA -0.076 nan 4.420 nan 0.000 0.217 86 P C 1.586 178.952 177.300 0.110 0.000 1.150 86 P CA 1.259 64.410 63.100 0.085 0.000 0.832 86 P CB -0.125 31.607 31.700 0.054 0.000 0.787 87 V N -1.336 118.650 119.914 0.121 0.000 2.270 87 V HA -0.257 3.862 4.120 -0.001 0.000 0.245 87 V C 2.315 178.530 176.094 0.203 0.000 1.043 87 V CA 1.631 64.012 62.300 0.134 0.000 1.014 87 V CB -1.503 30.390 31.823 0.116 0.000 0.645 87 V HN 0.016 nan 8.190 nan 0.000 0.447 88 Y N 1.567 121.932 120.300 0.109 0.000 2.114 88 Y HA -0.299 4.250 4.550 -0.002 0.000 0.282 88 Y C 2.403 178.437 175.900 0.223 0.000 1.165 88 Y CA 2.218 60.403 58.100 0.142 0.000 1.148 88 Y CB -0.300 38.157 38.460 -0.006 0.000 0.972 88 Y HN 0.298 nan 8.280 nan 0.000 0.504 89 D N -0.885 119.699 120.400 0.306 0.000 2.263 89 D HA -0.143 4.496 4.640 -0.001 0.000 0.208 89 D C 2.278 178.674 176.300 0.160 0.000 0.971 89 D CA 1.448 55.590 54.000 0.236 0.000 0.867 89 D CB -0.344 40.562 40.800 0.176 0.000 0.929 89 D HN 0.493 nan 8.370 nan 0.000 0.492 90 S N -0.725 115.055 115.700 0.132 0.000 2.528 90 S HA 0.056 4.525 4.470 -0.001 0.000 0.219 90 S C 0.942 175.590 174.600 0.080 0.000 0.985 90 S CA -0.215 58.040 58.200 0.091 0.000 0.914 90 S CB -0.025 63.221 63.200 0.077 0.000 0.776 90 S HN 0.061 nan 8.310 nan 0.000 0.526 91 L N 2.792 124.048 121.223 0.056 0.000 2.399 91 L HA 0.435 4.774 4.340 -0.001 0.000 0.265 91 L C 0.480 177.142 176.870 -0.347 0.000 1.089 91 L CA -1.062 53.748 54.840 -0.050 0.000 0.802 91 L CB 0.555 42.603 42.059 -0.019 0.000 1.180 91 L HN 0.327 nan 8.230 nan 0.000 0.454 92 D N 0.861 121.066 120.400 -0.325 0.000 2.398 92 D HA 0.097 4.737 4.640 -0.001 0.000 0.247 92 D C 0.764 176.664 176.300 -0.667 0.000 1.227 92 D CA -0.179 53.583 54.000 -0.396 0.000 0.980 92 D CB 1.446 42.096 40.800 -0.251 0.000 1.106 92 D HN 0.575 nan 8.370 nan 0.000 0.493 93 A N 0.648 123.191 122.820 -0.461 0.000 1.972 93 A HA -0.101 4.219 4.320 -0.001 0.000 0.219 93 A C 2.309 179.750 177.584 -0.239 0.000 1.169 93 A CA 1.316 53.159 52.037 -0.323 0.000 0.635 93 A CB -0.772 18.180 19.000 -0.080 0.000 0.810 93 A HN 0.436 nan 8.150 nan 0.000 0.446 94 V N -0.135 119.586 119.914 -0.321 0.000 2.323 94 V HA -0.218 3.902 4.120 -0.001 0.000 0.244 94 V C 2.541 178.326 176.094 -0.516 0.000 1.041 94 V CA 2.050 64.049 62.300 -0.502 0.000 1.025 94 V CB -0.784 30.618 31.823 -0.702 0.000 0.656 94 V HN 0.525 nan 8.190 nan 0.000 0.451 95 R N -0.887 119.347 120.500 -0.444 0.000 2.152 95 R HA -0.125 4.214 4.340 -0.001 0.000 0.232 95 R C 2.185 178.369 176.300 -0.192 0.000 1.117 95 R CA 1.351 57.241 56.100 -0.351 0.000 0.981 95 R CB -0.481 29.690 30.300 -0.214 0.000 0.870 95 R HN 0.667 nan 8.270 nan 0.000 0.451 96 H N -0.646 118.270 119.070 -0.256 0.000 2.352 96 H HA -0.177 4.378 4.556 -0.002 0.000 0.299 96 H C 2.211 177.491 175.328 -0.080 0.000 1.097 96 H CA 1.238 57.126 56.048 -0.267 0.000 1.311 96 H CB 0.061 29.604 29.762 -0.365 0.000 1.377 96 H HN 0.244 nan 8.280 nan 0.000 0.504 97 C N 0.322 119.618 119.300 -0.008 0.000 2.425 97 C HA -0.120 4.339 4.460 -0.001 0.000 0.277 97 C C 3.083 177.995 174.990 -0.131 0.000 1.280 97 C CA 0.832 59.835 59.018 -0.024 0.000 1.744 97 C CB -0.991 26.777 27.740 0.047 0.000 1.989 97 C HN 0.657 nan 8.230 nan 0.000 0.491 98 A N -0.086 122.521 122.820 -0.356 0.000 1.930 98 A HA -0.112 4.207 4.320 -0.001 0.000 0.217 98 A C 2.021 179.422 177.584 -0.306 0.000 1.175 98 A CA 1.444 53.138 52.037 -0.571 0.000 0.627 98 A CB -0.520 17.591 19.000 -1.481 0.000 0.815 98 A HN 0.498 nan 8.150 nan 0.000 0.443 99 L N -0.137 121.059 121.223 -0.045 0.000 2.109 99 L HA -0.008 4.331 4.340 -0.001 0.000 0.207 99 L C 2.171 179.120 176.870 0.131 0.000 1.086 99 L CA 1.460 56.440 54.840 0.232 0.000 0.760 99 L CB -0.355 41.929 42.059 0.375 0.000 0.910 99 L HN 0.426 nan 8.230 nan 0.000 0.437 100 I N -0.430 120.210 120.570 0.117 0.000 2.226 100 I HA -0.292 3.878 4.170 -0.001 0.000 0.245 100 I C 2.349 178.516 176.117 0.084 0.000 1.100 100 I CA 1.242 62.594 61.300 0.086 0.000 1.374 100 I CB -0.618 37.414 38.000 0.054 0.000 1.057 100 I HN 0.417 nan 8.210 nan 0.000 0.413 101 N N 1.442 120.167 118.700 0.043 0.000 2.069 101 N HA -0.208 4.532 4.740 -0.001 0.000 0.191 101 N C 1.965 177.550 175.510 0.125 0.000 1.031 101 N CA 1.847 54.941 53.050 0.073 0.000 0.852 101 N CB -0.118 38.402 38.487 0.056 0.000 1.018 101 N HN 0.281 nan 8.380 nan 0.000 0.423 102 M N -0.079 119.544 119.600 0.039 0.000 2.117 102 M HA -0.135 4.344 4.480 -0.001 0.000 0.262 102 M C 2.225 178.489 176.300 -0.061 0.000 1.065 102 M CA 1.097 56.333 55.300 -0.108 0.000 1.114 102 M CB -0.155 32.262 32.600 -0.305 0.000 1.361 102 M HN -0.049 nan 8.290 nan 0.000 0.408 103 V N -0.310 119.607 119.914 0.005 0.000 2.427 103 V HA -0.263 3.857 4.120 -0.001 0.000 0.248 103 V C 2.076 178.214 176.094 0.072 0.000 1.051 103 V CA 1.736 64.045 62.300 0.014 0.000 1.048 103 V CB -0.728 31.105 31.823 0.017 0.000 0.666 103 V HN 0.369 nan 8.190 nan 0.000 0.456 104 F N 0.536 120.483 119.950 -0.004 0.000 2.171 104 F HA -0.234 4.292 4.527 -0.001 0.000 0.300 104 F C 2.547 178.373 175.800 0.043 0.000 1.090 104 F CA 2.342 60.361 58.000 0.031 0.000 1.293 104 F CB -0.054 38.986 39.000 0.066 0.000 1.013 104 F HN 0.143 nan 8.300 nan 0.000 0.486 105 Q N -0.002 119.959 119.800 0.268 0.000 2.123 105 Q HA -0.122 4.217 4.340 -0.001 0.000 0.196 105 Q C 1.881 177.932 176.000 0.084 0.000 0.958 105 Q CA 1.621 57.546 55.803 0.203 0.000 0.841 105 Q CB -0.000 28.895 28.738 0.262 0.000 0.915 105 Q HN 0.610 nan 8.270 nan 0.000 0.455 106 M N -2.471 117.140 119.600 0.018 0.000 2.306 106 M HA 0.421 4.900 4.480 -0.001 0.000 0.292 106 M C 0.440 176.730 176.300 -0.016 0.000 1.018 106 M CA 0.422 55.724 55.300 0.003 0.000 1.007 106 M CB 1.400 33.983 32.600 -0.029 0.000 1.510 106 M HN 0.088 nan 8.290 nan 0.000 0.537 107 G N 1.638 110.415 108.800 -0.038 0.000 2.758 107 G HA2 -0.187 3.772 3.960 -0.001 0.000 0.686 107 G HA3 -0.187 3.772 3.960 -0.001 0.000 0.686 107 G C -0.143 174.738 174.900 -0.032 0.000 1.389 107 G CA -0.021 45.051 45.100 -0.046 0.000 0.845 107 G HN 0.523 nan 8.290 nan 0.000 0.572 108 E N -0.254 119.927 120.200 -0.031 0.000 2.058 108 E HA -0.162 4.187 4.350 -0.001 0.000 0.194 108 E C 2.780 179.379 176.600 -0.003 0.000 0.997 108 E CA 1.955 58.343 56.400 -0.021 0.000 0.801 108 E CB -0.210 29.475 29.700 -0.025 0.000 0.746 108 E HN 0.619 nan 8.360 nan 0.000 0.450 109 T N 0.275 114.828 114.554 -0.002 0.000 2.684 109 T HA -0.165 4.185 4.350 -0.001 0.000 0.267 109 T C 1.864 176.589 174.700 0.041 0.000 1.036 109 T CA 1.324 63.432 62.100 0.014 0.000 1.148 109 T CB -0.707 68.164 68.868 0.005 0.000 0.863 109 T HN 0.387 nan 8.240 nan 0.000 0.436 110 G N 1.204 110.031 108.800 0.045 0.000 2.459 110 G HA2 -0.209 3.750 3.960 -0.001 0.000 0.217 110 G HA3 -0.209 3.750 3.960 -0.001 0.000 0.217 110 G C 1.716 176.718 174.900 0.169 0.000 1.183 110 G CA 1.151 46.310 45.100 0.098 0.000 0.776 110 G HN 0.449 nan 8.290 nan 0.000 0.552 111 V N 1.693 121.639 119.914 0.053 0.000 2.343 111 V HA -0.113 4.006 4.120 -0.001 0.000 0.247 111 V C 3.306 179.472 176.094 0.121 0.000 1.051 111 V CA 1.860 64.159 62.300 -0.001 0.000 1.036 111 V CB -0.958 30.791 31.823 -0.122 0.000 0.654 111 V HN 0.482 nan 8.190 nan 0.000 0.451 112 A N 0.640 123.510 122.820 0.082 0.000 2.131 112 A HA -0.069 4.251 4.320 -0.001 0.000 0.220 112 A C 2.237 179.883 177.584 0.102 0.000 1.158 112 A CA 1.610 53.692 52.037 0.075 0.000 0.665 112 A CB -0.864 18.159 19.000 0.039 0.000 0.795 112 A HN 0.570 nan 8.150 nan 0.000 0.460 113 G N -2.075 106.814 108.800 0.148 0.000 2.813 113 G HA2 0.113 4.073 3.960 -0.001 0.000 0.209 113 G HA3 0.113 4.073 3.960 -0.001 0.000 0.209 113 G C 0.535 175.460 174.900 0.041 0.000 1.150 113 G CA -0.043 45.104 45.100 0.079 0.000 0.785 113 G HN 0.456 nan 8.290 nan 0.000 0.535 114 F N 2.046 121.980 119.950 -0.027 0.000 2.913 114 F HA 0.178 4.703 4.527 -0.002 0.000 0.306 114 F C 2.057 177.840 175.800 -0.028 0.000 1.205 114 F CA -0.385 57.599 58.000 -0.027 0.000 1.359 114 F CB -0.092 38.878 39.000 -0.050 0.000 1.260 114 F HN -0.050 nan 8.300 nan 0.000 0.545 115 T N -0.358 114.242 114.554 0.076 0.000 2.620 115 T HA -0.285 4.064 4.350 -0.001 0.000 0.267 115 T C 1.981 176.699 174.700 0.030 0.000 1.044 115 T CA 1.902 64.027 62.100 0.041 0.000 1.161 115 T CB -0.133 68.741 68.868 0.010 0.000 0.862 115 T HN 0.375 nan 8.240 nan 0.000 0.438 116 N N 0.814 119.524 118.700 0.016 0.000 2.188 116 N HA -0.015 4.724 4.740 -0.001 0.000 0.184 116 N C 2.216 177.735 175.510 0.016 0.000 1.018 116 N CA 0.989 54.042 53.050 0.006 0.000 0.858 116 N CB -0.541 37.942 38.487 -0.006 0.000 0.989 116 N HN 0.284 nan 8.380 nan 0.000 0.426 117 S N 1.282 117.016 115.700 0.057 0.000 2.368 117 S HA 0.044 4.513 4.470 -0.001 0.000 0.225 117 S C 2.150 176.739 174.600 -0.019 0.000 1.030 117 S CA 0.569 58.796 58.200 0.045 0.000 0.999 117 S CB -0.203 63.088 63.200 0.150 0.000 0.844 117 S HN 0.234 nan 8.310 nan 0.000 0.459 118 L N 1.010 122.239 121.223 0.010 0.000 2.046 118 L HA -0.142 4.197 4.340 -0.001 0.000 0.208 118 L C 2.621 179.477 176.870 -0.024 0.000 1.077 118 L CA 1.323 56.154 54.840 -0.015 0.000 0.747 118 L CB -0.498 41.575 42.059 0.024 0.000 0.896 118 L HN 0.250 nan 8.230 nan 0.000 0.432 119 R N -0.337 120.152 120.500 -0.019 0.000 2.081 119 R HA -0.132 4.208 4.340 -0.001 0.000 0.235 119 R C 2.274 178.535 176.300 -0.066 0.000 1.131 119 R CA 1.356 57.435 56.100 -0.034 0.000 0.960 119 R CB -0.438 29.846 30.300 -0.028 0.000 0.856 119 R HN 0.290 nan 8.270 nan 0.000 0.436 120 M N 0.636 120.194 119.600 -0.070 0.000 2.159 120 M HA -0.156 4.323 4.480 -0.001 0.000 0.263 120 M C 2.170 178.371 176.300 -0.164 0.000 1.063 120 M CA 1.632 56.867 55.300 -0.108 0.000 1.110 120 M CB -0.288 32.266 32.600 -0.077 0.000 1.374 120 M HN 0.127 nan 8.290 nan 0.000 0.411 121 L N -0.584 120.568 121.223 -0.118 0.000 2.056 121 L HA -0.229 4.111 4.340 -0.001 0.000 0.207 121 L C 2.593 179.397 176.870 -0.111 0.000 1.078 121 L CA 1.333 56.126 54.840 -0.078 0.000 0.749 121 L CB -0.644 41.384 42.059 -0.051 0.000 0.901 121 L HN 0.380 nan 8.230 nan 0.000 0.433 122 Q N -0.112 119.642 119.800 -0.076 0.000 2.124 122 Q HA -0.240 4.099 4.340 -0.001 0.000 0.202 122 Q C 2.063 177.984 176.000 -0.131 0.000 0.977 122 Q CA 1.459 57.227 55.803 -0.057 0.000 0.850 122 Q CB 0.095 28.815 28.738 -0.029 0.000 0.901 122 Q HN 0.529 nan 8.270 nan 0.000 0.429 123 Q N -0.200 119.488 119.800 -0.186 0.000 2.444 123 Q HA -0.016 4.324 4.340 -0.001 0.000 0.206 123 Q C -0.370 175.399 176.000 -0.386 0.000 0.948 123 Q CA 0.304 55.974 55.803 -0.222 0.000 0.946 123 Q CB 0.390 29.020 28.738 -0.180 0.000 1.027 123 Q HN 0.217 nan 8.270 nan 0.000 0.513 124 K N 0.360 120.374 120.400 -0.644 0.000 3.129 124 K HA -0.187 4.132 4.320 -0.001 0.000 0.273 124 K C -0.707 175.096 176.600 -1.329 0.000 1.123 124 K CA 0.517 55.969 56.287 -1.392 0.000 0.800 124 K CB -1.279 30.689 32.500 -0.887 0.000 1.238 124 K HN 0.272 nan 8.250 nan 0.000 0.492 125 R N 0.347 120.384 120.500 -0.771 0.000 3.570 125 R HA 0.089 4.428 4.340 -0.001 0.000 0.233 125 R C 0.744 176.893 176.300 -0.250 0.000 1.492 125 R CA -0.341 55.501 56.100 -0.429 0.000 1.504 125 R CB -0.201 29.961 30.300 -0.230 0.000 1.314 125 R HN 0.282 nan 8.270 nan 0.000 0.687 126 W N 0.838 122.133 121.300 -0.008 0.000 2.317 126 W HA -0.232 4.428 4.660 0.001 0.000 0.318 126 W C 1.283 177.809 176.519 0.011 0.000 1.227 126 W CA 0.549 57.898 57.345 0.006 0.000 1.269 126 W CB -0.128 29.344 29.460 0.020 0.000 1.155 126 W HN 0.356 nan 8.180 nan 0.000 0.484 127 D N 0.046 120.576 120.400 0.217 0.000 2.144 127 D HA -0.134 4.505 4.640 -0.001 0.000 0.200 127 D C 1.823 178.171 176.300 0.080 0.000 0.978 127 D CA 1.429 55.508 54.000 0.132 0.000 0.833 127 D CB -0.487 40.368 40.800 0.091 0.000 0.961 127 D HN 0.310 nan 8.370 nan 0.000 0.470 128 E N 0.473 120.699 120.200 0.043 0.000 2.106 128 E HA -0.079 4.271 4.350 -0.001 0.000 0.192 128 E C 2.077 178.691 176.600 0.024 0.000 0.984 128 E CA 0.948 57.357 56.400 0.014 0.000 0.806 128 E CB -0.037 29.651 29.700 -0.021 0.000 0.750 128 E HN 0.194 nan 8.360 nan 0.000 0.458 129 A N 1.517 124.358 122.820 0.035 0.000 1.902 129 A HA -0.102 4.218 4.320 -0.001 0.000 0.217 129 A C 2.399 180.026 177.584 0.072 0.000 1.181 129 A CA 1.597 53.655 52.037 0.035 0.000 0.623 129 A CB -0.635 18.379 19.000 0.023 0.000 0.818 129 A HN 0.289 nan 8.150 nan 0.000 0.443 130 A N -0.632 122.255 122.820 0.111 0.000 1.933 130 A HA -0.006 4.314 4.320 -0.001 0.000 0.218 130 A C 2.219 179.844 177.584 0.067 0.000 1.175 130 A CA 1.797 53.909 52.037 0.125 0.000 0.628 130 A CB -0.839 18.243 19.000 0.137 0.000 0.814 130 A HN 0.376 nan 8.150 nan 0.000 0.444 131 V N 0.945 120.882 119.914 0.038 0.000 2.358 131 V HA -0.227 3.892 4.120 -0.001 0.000 0.246 131 V C 2.476 178.567 176.094 -0.004 0.000 1.047 131 V CA 2.026 64.322 62.300 -0.006 0.000 1.035 131 V CB -0.852 30.968 31.823 -0.005 0.000 0.658 131 V HN 0.738 nan 8.190 nan 0.000 0.452 132 N N 0.241 118.959 118.700 0.030 0.000 2.142 132 N HA -0.115 4.624 4.740 -0.001 0.000 0.186 132 N C 1.886 177.465 175.510 0.115 0.000 1.023 132 N CA 1.294 54.372 53.050 0.046 0.000 0.852 132 N CB -0.042 38.471 38.487 0.043 0.000 0.998 132 N HN 0.416 nan 8.380 nan 0.000 0.424 133 L N 0.822 122.153 121.223 0.179 0.000 2.131 133 L HA -0.104 4.236 4.340 -0.001 0.000 0.210 133 L C 2.469 179.547 176.870 0.346 0.000 1.092 133 L CA 1.078 56.143 54.840 0.375 0.000 0.759 133 L CB -0.330 41.974 42.059 0.409 0.000 0.903 133 L HN 0.172 nan 8.230 nan 0.000 0.435 134 A N -0.637 122.209 122.820 0.043 0.000 2.119 134 A HA -0.089 4.231 4.320 -0.001 0.000 0.217 134 A C 1.269 178.721 177.584 -0.219 0.000 1.153 134 A CA 0.703 52.527 52.037 -0.356 0.000 0.692 134 A CB -0.210 18.340 19.000 -0.750 0.000 0.799 134 A HN 0.241 nan 8.150 nan 0.000 0.458 135 K N 1.903 122.283 120.400 -0.033 0.000 2.307 135 K HA 0.235 4.555 4.320 -0.001 0.000 0.240 135 K C -0.618 176.026 176.600 0.072 0.000 1.214 135 K CA 0.284 56.572 56.287 0.002 0.000 1.149 135 K CB -0.256 32.238 32.500 -0.010 0.000 1.668 135 K HN 0.517 nan 8.250 nan 0.000 0.314 136 S N -0.992 114.804 115.700 0.160 0.000 2.565 136 S HA 0.270 4.740 4.470 -0.001 0.000 0.269 136 S C 0.567 175.325 174.600 0.264 0.000 1.153 136 S CA -1.137 57.190 58.200 0.212 0.000 0.835 136 S CB 2.079 65.538 63.200 0.433 0.000 1.122 136 S HN 0.497 nan 8.310 nan 0.000 0.462 137 R N -0.150 120.484 120.500 0.222 0.000 2.091 137 R HA -0.130 4.210 4.340 -0.001 0.000 0.238 137 R C 1.905 178.390 176.300 0.308 0.000 1.136 137 R CA 2.165 58.393 56.100 0.213 0.000 0.959 137 R CB -0.529 29.871 30.300 0.168 0.000 0.856 137 R HN 0.790 nan 8.270 nan 0.000 0.437 138 W N 0.705 122.136 121.300 0.217 0.000 2.302 138 W HA -0.333 4.327 4.660 0.000 0.000 0.320 138 W C 1.908 178.558 176.519 0.217 0.000 1.241 138 W CA 2.086 59.574 57.345 0.237 0.000 1.264 138 W CB -1.073 28.597 29.460 0.350 0.000 1.154 138 W HN 0.222 nan 8.180 nan 0.000 0.483 139 Y N 1.710 122.008 120.300 -0.003 0.000 2.181 139 Y HA -0.264 4.286 4.550 -0.001 0.000 0.288 139 Y C 2.416 178.235 175.900 -0.136 0.000 1.146 139 Y CA 2.642 60.581 58.100 -0.268 0.000 1.164 139 Y CB -0.909 37.488 38.460 -0.104 0.000 0.982 139 Y HN -0.018 nan 8.280 nan 0.000 0.515 140 N N -0.317 118.450 118.700 0.112 0.000 2.309 140 N HA -0.147 4.592 4.740 -0.001 0.000 0.182 140 N C 1.530 177.013 175.510 -0.045 0.000 1.018 140 N CA 1.135 54.203 53.050 0.029 0.000 0.876 140 N CB -0.073 38.479 38.487 0.107 0.000 0.972 140 N HN 0.513 nan 8.380 nan 0.000 0.434 141 Q N -0.135 119.657 119.800 -0.014 0.000 2.204 141 Q HA 0.030 4.369 4.340 -0.001 0.000 0.198 141 Q C 0.677 176.636 176.000 -0.068 0.000 0.946 141 Q CA 0.911 56.706 55.803 -0.014 0.000 0.859 141 Q CB 0.027 28.798 28.738 0.055 0.000 0.946 141 Q HN 0.391 nan 8.270 nan 0.000 0.474 142 T N -1.708 112.765 114.554 -0.135 0.000 3.410 142 T HA 0.291 4.641 4.350 -0.001 0.000 0.328 142 T C -2.279 172.207 174.700 -0.356 0.000 1.567 142 T CA -1.568 60.429 62.100 -0.172 0.000 1.626 142 T CB 1.400 70.230 68.868 -0.062 0.000 0.939 142 T HN -0.100 nan 8.240 nan 0.000 0.656 143 P HA -0.111 nan 4.420 nan 0.000 0.216 143 P C 1.114 178.144 177.300 -0.450 0.000 1.153 143 P CA 1.107 63.821 63.100 -0.642 0.000 0.848 143 P CB 0.154 31.499 31.700 -0.592 0.000 0.787 144 N N -0.453 118.082 118.700 -0.276 0.000 2.142 144 N HA -0.119 4.620 4.740 -0.001 0.000 0.186 144 N C 2.206 177.613 175.510 -0.171 0.000 1.023 144 N CA 0.546 53.479 53.050 -0.194 0.000 0.852 144 N CB -0.283 38.123 38.487 -0.135 0.000 0.998 144 N HN 0.059 nan 8.380 nan 0.000 0.424 145 R N 1.105 121.517 120.500 -0.147 0.000 2.066 145 R HA -0.037 4.303 4.340 -0.001 0.000 0.232 145 R C 2.178 178.422 176.300 -0.094 0.000 1.131 145 R CA 1.299 57.364 56.100 -0.059 0.000 0.955 145 R CB -0.229 30.092 30.300 0.036 0.000 0.851 145 R HN 0.161 nan 8.270 nan 0.000 0.432 146 A N 1.395 124.003 122.820 -0.352 0.000 1.908 146 A HA -0.208 4.111 4.320 -0.001 0.000 0.218 146 A C 2.025 179.473 177.584 -0.226 0.000 1.181 146 A CA 1.773 53.410 52.037 -0.667 0.000 0.627 146 A CB -0.379 17.818 19.000 -1.339 0.000 0.818 146 A HN 0.362 nan 8.150 nan 0.000 0.445 147 K N -0.729 119.575 120.400 -0.159 0.000 2.097 147 K HA -0.127 4.192 4.320 -0.001 0.000 0.206 147 K C 2.330 178.927 176.600 -0.004 0.000 1.049 147 K CA 1.469 57.748 56.287 -0.013 0.000 0.933 147 K CB -0.173 32.302 32.500 -0.042 0.000 0.717 147 K HN 0.424 nan 8.250 nan 0.000 0.442 148 R N 0.274 120.740 120.500 -0.057 0.000 2.066 148 R HA -0.087 4.252 4.340 -0.001 0.000 0.232 148 R C 2.304 178.666 176.300 0.103 0.000 1.131 148 R CA 1.257 57.300 56.100 -0.094 0.000 0.955 148 R CB -0.422 29.661 30.300 -0.361 0.000 0.851 148 R HN 0.013 nan 8.270 nan 0.000 0.432 149 V N 1.436 121.466 119.914 0.194 0.000 2.343 149 V HA -0.227 3.892 4.120 -0.001 0.000 0.247 149 V C 2.269 178.491 176.094 0.214 0.000 1.051 149 V CA 1.672 64.112 62.300 0.233 0.000 1.036 149 V CB -0.364 31.712 31.823 0.422 0.000 0.654 149 V HN 0.264 nan 8.190 nan 0.000 0.451 150 I N -0.067 120.695 120.570 0.320 0.000 2.226 150 I HA -0.238 3.931 4.170 -0.001 0.000 0.245 150 I C 2.523 178.781 176.117 0.235 0.000 1.100 150 I CA 1.825 63.352 61.300 0.378 0.000 1.374 150 I CB -0.603 37.574 38.000 0.295 0.000 1.057 150 I HN 0.294 nan 8.210 nan 0.000 0.413 151 T N -0.052 114.579 114.554 0.128 0.000 2.833 151 T HA -0.154 4.195 4.350 -0.001 0.000 0.269 151 T C 1.876 176.581 174.700 0.008 0.000 1.054 151 T CA 1.889 64.026 62.100 0.063 0.000 1.135 151 T CB -0.282 68.604 68.868 0.030 0.000 0.869 151 T HN 0.390 nan 8.240 nan 0.000 0.466 152 T N 1.337 115.880 114.554 -0.018 0.000 2.777 152 T HA 0.016 4.366 4.350 -0.001 0.000 0.266 152 T C 1.582 176.132 174.700 -0.251 0.000 1.040 152 T CA 0.993 62.983 62.100 -0.183 0.000 1.141 152 T CB -0.497 68.232 68.868 -0.233 0.000 0.868 152 T HN 0.394 nan 8.240 nan 0.000 0.444 153 F N 0.945 120.829 119.950 -0.110 0.000 2.186 153 F HA 0.014 4.541 4.527 -0.000 0.000 0.299 153 F C 2.802 178.454 175.800 -0.246 0.000 1.090 153 F CA 0.721 58.627 58.000 -0.157 0.000 1.307 153 F CB -0.050 38.971 39.000 0.035 0.000 1.019 153 F HN -0.042 nan 8.300 nan 0.000 0.489 154 R N 0.206 120.766 120.500 0.100 0.000 2.066 154 R HA -0.152 4.187 4.340 -0.001 0.000 0.232 154 R C 2.255 178.461 176.300 -0.157 0.000 1.131 154 R CA 2.038 58.168 56.100 0.050 0.000 0.955 154 R CB -0.480 29.883 30.300 0.105 0.000 0.851 154 R HN 0.336 nan 8.270 nan 0.000 0.432 155 T N -3.977 110.471 114.554 -0.177 0.000 3.051 155 T HA 0.154 4.503 4.350 -0.001 0.000 0.255 155 T C 1.320 175.822 174.700 -0.329 0.000 1.085 155 T CA 0.683 62.656 62.100 -0.211 0.000 1.109 155 T CB 0.452 69.248 68.868 -0.120 0.000 0.921 155 T HN 0.431 nan 8.240 nan 0.000 0.488 156 G N 1.639 110.180 108.800 -0.431 0.000 2.153 156 G HA2 -0.226 3.734 3.960 -0.001 0.000 0.252 156 G HA3 -0.226 3.734 3.960 -0.001 0.000 0.252 156 G C 0.264 174.917 174.900 -0.411 0.000 0.994 156 G CA 0.909 45.723 45.100 -0.476 0.000 0.698 156 G HN 1.272 nan 8.290 nan 0.000 0.521 157 T N -4.732 109.605 114.554 -0.361 0.000 2.888 157 T HA 0.595 4.945 4.350 -0.001 0.000 0.288 157 T C 0.323 174.826 174.700 -0.328 0.000 1.063 157 T CA -0.473 61.448 62.100 -0.299 0.000 1.010 157 T CB 1.361 70.159 68.868 -0.115 0.000 1.214 157 T HN 0.298 nan 8.240 nan 0.000 0.533 158 W N 0.277 121.573 121.300 -0.007 0.000 3.325 158 W HA 0.258 4.918 4.660 -0.000 0.000 0.370 158 W C 0.873 177.448 176.519 0.094 0.000 1.169 158 W CA -0.571 56.806 57.345 0.054 0.000 1.874 158 W CB 0.143 29.617 29.460 0.024 0.000 1.076 158 W HN 0.726 nan 8.180 nan 0.000 0.684 159 D N 0.880 121.403 120.400 0.204 0.000 2.158 159 D HA -0.231 4.408 4.640 -0.001 0.000 0.197 159 D C 2.200 178.567 176.300 0.111 0.000 0.995 159 D CA 1.771 55.851 54.000 0.132 0.000 0.846 159 D CB -0.568 40.266 40.800 0.058 0.000 0.941 159 D HN 0.211 nan 8.370 nan 0.000 0.456 160 A N -0.590 122.293 122.820 0.104 0.000 2.121 160 A HA -0.127 4.192 4.320 -0.001 0.000 0.218 160 A C 1.352 178.822 177.584 -0.189 0.000 1.154 160 A CA 0.755 52.758 52.037 -0.057 0.000 0.679 160 A CB -0.526 18.400 19.000 -0.123 0.000 0.795 160 A HN 0.281 nan 8.150 nan 0.000 0.458 161 Y N -0.600 119.774 120.300 0.124 0.000 2.458 161 Y HA 0.208 4.758 4.550 -0.001 0.000 0.256 161 Y C 0.287 176.220 175.900 0.054 0.000 1.159 161 Y CA -0.257 57.902 58.100 0.099 0.000 1.261 161 Y CB 0.484 39.034 38.460 0.151 0.000 1.119 161 Y HN -0.068 nan 8.280 nan 0.000 0.524 162 K N 1.114 121.611 120.400 0.162 0.000 2.298 162 K HA 0.100 4.419 4.320 -0.001 0.000 0.280 162 K C 0.411 177.037 176.600 0.044 0.000 1.032 162 K CA -0.253 56.090 56.287 0.094 0.000 0.958 162 K CB 0.397 32.952 32.500 0.090 0.000 0.978 162 K HN 0.167 nan 8.250 nan 0.000 0.472 163 N N 0.352 119.070 118.700 0.029 0.000 2.869 163 N HA -0.168 4.571 4.740 -0.001 0.000 0.249 163 N C -1.241 174.272 175.510 0.004 0.000 1.104 163 N CA 0.610 53.667 53.050 0.011 0.000 0.760 163 N CB -1.134 37.356 38.487 0.005 0.000 1.108 163 N HN 0.530 nan 8.380 nan 0.000 0.555 164 L N 0.000 121.232 121.223 0.016 0.000 2.949 164 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 164 L CA 0.000 54.847 54.840 0.012 0.000 0.813 164 L CB 0.000 42.071 42.059 0.020 0.000 0.961 164 L HN 0.000 nan 8.230 nan 0.000 0.502