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 3fl9_1_B DATA FIRST_RESID 1 DATA SEQUENCE MIVSFMVAMD ENRVIGKDXN LPWRLPSELQ YVKKTTMGHP LIMGRKNYEA DATA SEQUENCE IGRPLPGRRN IIVTRNEGYH VEGCEVAHSV EEVFELCKNE EEIFIFGGAQ DATA SEQUENCE IYDLFLPYVD KLYITKIHHA FEGDTFFPEM DXXXWKEVFV EKGLTDEKNP DATA SEQUENCE YTYYYHVYEK QQ 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 0.000 176.316 176.300 0.027 0.000 1.140 1 M CA 0.000 55.307 55.300 0.011 0.000 0.988 1 M CB 0.000 32.595 32.600 -0.008 0.000 1.302 2 I N 5.054 125.643 120.570 0.032 0.000 2.329 2 I HA 0.176 4.346 4.170 0.001 0.000 0.295 2 I C 0.076 176.204 176.117 0.019 0.000 1.109 2 I CA -0.544 60.772 61.300 0.027 0.000 1.297 2 I CB 0.590 38.596 38.000 0.011 0.000 1.433 2 I HN 0.320 nan 8.210 nan 0.000 0.509 3 V N 6.090 126.057 119.914 0.088 0.000 2.370 3 V HA 0.100 4.221 4.120 0.001 0.000 0.257 3 V C 0.496 176.642 176.094 0.087 0.000 1.064 3 V CA 0.140 62.516 62.300 0.128 0.000 0.975 3 V CB 0.255 32.256 31.823 0.296 0.000 1.067 3 V HN 0.703 nan 8.190 nan 0.000 0.485 4 S N 5.507 121.216 115.700 0.014 0.000 2.454 4 S HA 0.664 5.134 4.470 0.001 0.000 0.306 4 S C -0.317 174.525 174.600 0.403 0.000 1.100 4 S CA -0.483 57.809 58.200 0.153 0.000 1.087 4 S CB 0.893 64.168 63.200 0.126 0.000 1.019 4 S HN 0.405 nan 8.310 nan 0.000 0.480 5 F N 2.322 122.513 119.950 0.403 0.000 2.444 5 F HA 0.509 5.036 4.527 0.001 0.000 0.331 5 F C 0.399 176.548 175.800 0.582 0.000 1.167 5 F CA -1.152 57.147 58.000 0.498 0.000 1.262 5 F CB 0.529 39.792 39.000 0.439 0.000 1.196 5 F HN 0.374 nan 8.300 nan 0.000 0.583 6 M N 3.205 123.256 119.600 0.751 0.000 2.165 6 M HA 0.570 5.050 4.480 0.001 0.000 0.283 6 M C -2.069 174.370 176.300 0.232 0.000 0.978 6 M CA -0.646 54.970 55.300 0.527 0.000 0.948 6 M CB 1.453 34.403 32.600 0.583 0.000 1.599 6 M HN 0.282 nan 8.290 nan 0.000 0.450 7 V N 4.092 124.056 119.914 0.082 0.000 2.808 7 V HA 0.980 5.100 4.120 0.001 0.000 0.308 7 V C -1.508 174.550 176.094 -0.060 0.000 1.099 7 V CA -0.253 61.969 62.300 -0.130 0.000 0.920 7 V CB 2.063 33.506 31.823 -0.634 0.000 1.014 7 V HN 1.099 nan 8.190 nan 0.000 0.425 8 A N 7.362 130.180 122.820 -0.003 0.000 2.260 8 A HA 0.829 5.149 4.320 0.001 0.000 0.314 8 A C -0.351 177.240 177.584 0.011 0.000 1.257 8 A CA -0.461 51.598 52.037 0.036 0.000 0.871 8 A CB 1.061 20.182 19.000 0.202 0.000 1.166 8 A HN 1.049 nan 8.150 nan 0.000 0.522 9 M N 1.277 120.759 119.600 -0.195 0.000 2.517 9 M HA 0.592 5.072 4.480 0.001 0.000 0.248 9 M C -0.904 175.217 176.300 -0.297 0.000 0.923 9 M CA -0.351 54.858 55.300 -0.152 0.000 1.314 9 M CB 1.612 34.136 32.600 -0.127 0.000 1.392 9 M HN 0.764 nan 8.290 nan 0.000 0.711 10 D N -1.315 119.037 120.400 -0.080 0.000 2.615 10 D HA 0.204 4.845 4.640 0.001 0.000 0.267 10 D C -0.452 175.883 176.300 0.059 0.000 1.236 10 D CA -0.255 53.755 54.000 0.016 0.000 0.839 10 D CB 1.251 42.145 40.800 0.157 0.000 1.380 10 D HN 0.613 nan 8.370 nan 0.000 0.433 11 E N -0.412 119.830 120.200 0.069 0.000 2.204 11 E HA -0.072 4.278 4.350 0.001 0.000 0.195 11 E C 0.282 176.912 176.600 0.051 0.000 0.990 11 E CA 0.735 57.157 56.400 0.037 0.000 0.821 11 E CB 0.111 29.799 29.700 -0.020 0.000 0.750 11 E HN 0.236 nan 8.360 nan 0.000 0.477 12 N N 0.066 118.818 118.700 0.087 0.000 2.338 12 N HA 0.161 4.901 4.740 0.001 0.000 0.251 12 N C -0.476 175.160 175.510 0.209 0.000 1.199 12 N CA -0.014 53.133 53.050 0.162 0.000 0.879 12 N CB 0.854 39.466 38.487 0.209 0.000 1.159 12 N HN 0.042 nan 8.380 nan 0.000 0.514 13 R N -0.821 119.759 120.500 0.133 0.000 4.016 13 R HA -0.139 4.202 4.340 0.001 0.000 0.385 13 R C -0.242 176.044 176.300 -0.024 0.000 1.158 13 R CA 0.406 56.595 56.100 0.148 0.000 1.117 13 R CB -1.911 28.559 30.300 0.284 0.000 1.635 13 R HN -0.008 nan 8.270 nan 0.000 0.560 14 V N 2.701 122.440 119.914 -0.292 0.000 2.557 14 V HA -0.057 4.063 4.120 0.001 0.000 0.301 14 V C 1.663 177.736 176.094 -0.035 0.000 1.026 14 V CA 1.442 63.388 62.300 -0.590 0.000 1.137 14 V CB 0.535 32.110 31.823 -0.413 0.000 0.917 14 V HN 0.334 nan 8.190 nan 0.000 0.484 15 I N 1.768 122.293 120.570 -0.076 0.000 3.947 15 I HA 0.763 4.933 4.170 0.001 0.000 0.327 15 I C 0.515 176.524 176.117 -0.180 0.000 1.519 15 I CA 0.041 61.392 61.300 0.084 0.000 1.122 15 I CB 0.443 38.516 38.000 0.122 0.000 1.146 15 I HN 0.696 nan 8.210 nan 0.000 0.442 16 G N 1.023 109.630 108.800 -0.322 0.000 2.320 16 G HA2 0.239 4.200 3.960 0.001 0.000 0.297 16 G HA3 0.239 4.200 3.960 0.001 0.000 0.297 16 G C -1.849 172.897 174.900 -0.258 0.000 1.344 16 G CA -0.616 44.255 45.100 -0.381 0.000 0.851 16 G HN 0.247 nan 8.290 nan 0.000 0.567 17 K N -0.685 119.588 120.400 -0.211 0.000 1.884 17 K HA 0.564 4.885 4.320 0.001 0.000 0.250 17 K C 0.341 176.900 176.600 -0.068 0.000 1.009 17 K CA 0.151 56.374 56.287 -0.106 0.000 0.925 17 K CB 0.712 33.153 32.500 -0.097 0.000 1.839 17 K HN 0.827 nan 8.250 nan 0.000 0.735 21 L N 2.561 123.489 121.223 -0.491 0.000 2.559 21 L HA 0.144 4.485 4.340 0.001 0.000 0.274 21 L C -1.107 175.219 176.870 -0.907 0.000 1.205 21 L CA -0.391 53.900 54.840 -0.916 0.000 0.907 21 L CB -0.255 41.231 42.059 -0.956 0.000 1.153 21 L HN 0.483 nan 8.230 nan 0.000 0.490 22 P HA 0.000 nan 4.420 nan 0.000 0.245 22 P C -1.251 175.679 177.300 -0.617 0.000 1.212 22 P CA 0.313 62.996 63.100 -0.695 0.000 0.774 22 P CB 0.007 31.366 31.700 -0.569 0.000 0.999 23 W N -1.599 119.386 121.300 -0.525 0.000 3.032 23 W HA 0.599 5.260 4.660 0.001 0.000 0.335 23 W C -0.445 175.958 176.519 -0.193 0.000 1.154 23 W CA -1.418 55.675 57.345 -0.419 0.000 1.204 23 W CB 0.958 30.022 29.460 -0.661 0.000 1.416 23 W HN -0.437 nan 8.180 nan 0.000 0.521 24 R N 3.102 123.704 120.500 0.171 0.000 2.664 24 R HA 0.460 4.800 4.340 0.001 0.000 0.281 24 R C -1.411 174.965 176.300 0.126 0.000 1.383 24 R CA -0.376 55.781 56.100 0.095 0.000 1.563 24 R CB -0.060 30.277 30.300 0.062 0.000 1.131 24 R HN 0.753 nan 8.270 nan 0.000 0.599 25 L N 5.094 126.400 121.223 0.137 0.000 2.295 25 L HA 0.420 4.761 4.340 0.001 0.000 0.281 25 L C -1.832 175.074 176.870 0.059 0.000 1.018 25 L CA -2.145 52.725 54.840 0.050 0.000 0.841 25 L CB 1.903 43.879 42.059 -0.139 0.000 1.218 25 L HN 0.287 nan 8.230 nan 0.000 0.424 26 P HA -0.123 nan 4.420 nan 0.000 0.217 26 P C 1.754 179.116 177.300 0.102 0.000 1.151 26 P CA 0.781 63.923 63.100 0.070 0.000 0.828 26 P CB 0.419 32.153 31.700 0.057 0.000 0.788 27 S N -0.569 115.208 115.700 0.128 0.000 2.370 27 S HA -0.225 4.245 4.470 0.001 0.000 0.226 27 S C 2.065 176.837 174.600 0.287 0.000 1.033 27 S CA 1.295 59.616 58.200 0.202 0.000 1.011 27 S CB -0.832 62.518 63.200 0.249 0.000 0.852 27 S HN 0.031 nan 8.310 nan 0.000 0.457 28 E N 0.933 121.265 120.200 0.221 0.000 2.051 28 E HA -0.077 4.273 4.350 0.001 0.000 0.192 28 E C 2.143 178.899 176.600 0.260 0.000 0.991 28 E CA 1.084 57.647 56.400 0.271 0.000 0.799 28 E CB -0.421 29.266 29.700 -0.022 0.000 0.748 28 E HN 0.546 nan 8.360 nan 0.000 0.449 29 L N 0.521 121.841 121.223 0.162 0.000 2.131 29 L HA -0.200 4.140 4.340 0.001 0.000 0.210 29 L C 2.754 179.686 176.870 0.103 0.000 1.092 29 L CA 1.106 56.021 54.840 0.125 0.000 0.759 29 L CB -0.361 41.749 42.059 0.084 0.000 0.903 29 L HN 0.192 nan 8.230 nan 0.000 0.435 30 Q N -0.133 119.737 119.800 0.117 0.000 2.020 30 Q HA -0.273 4.067 4.340 0.001 0.000 0.202 30 Q C 2.160 178.199 176.000 0.065 0.000 0.982 30 Q CA 1.976 57.829 55.803 0.083 0.000 0.838 30 Q CB -0.501 28.298 28.738 0.102 0.000 0.899 30 Q HN 0.470 nan 8.270 nan 0.000 0.423 31 Y N -0.223 120.076 120.300 -0.001 0.000 2.165 31 Y HA -0.244 4.306 4.550 0.001 0.000 0.286 31 Y C 1.794 177.614 175.900 -0.133 0.000 1.155 31 Y CA 1.777 59.810 58.100 -0.111 0.000 1.164 31 Y CB -0.439 37.853 38.460 -0.280 0.000 0.978 31 Y HN 0.018 nan 8.280 nan 0.000 0.513 32 V N 1.404 121.256 119.914 -0.103 0.000 2.219 32 V HA -0.381 3.739 4.120 0.001 0.000 0.248 32 V C 2.546 178.474 176.094 -0.277 0.000 1.053 32 V CA 2.467 64.659 62.300 -0.181 0.000 1.009 32 V CB -0.887 30.986 31.823 0.084 0.000 0.636 32 V HN 0.385 nan 8.190 nan 0.000 0.445 33 K N 0.160 120.473 120.400 -0.145 0.000 2.059 33 K HA -0.322 3.999 4.320 0.001 0.000 0.212 33 K C 2.344 178.804 176.600 -0.234 0.000 1.050 33 K CA 2.425 58.615 56.287 -0.161 0.000 0.927 33 K CB -0.304 32.148 32.500 -0.080 0.000 0.714 33 K HN 0.443 nan 8.250 nan 0.000 0.447 34 K N -0.214 120.039 120.400 -0.245 0.000 2.063 34 K HA -0.132 4.188 4.320 0.001 0.000 0.208 34 K C 1.765 178.161 176.600 -0.340 0.000 1.048 34 K CA 1.996 58.135 56.287 -0.247 0.000 0.928 34 K CB -0.051 32.319 32.500 -0.216 0.000 0.713 34 K HN 0.145 nan 8.250 nan 0.000 0.442 35 T N -0.724 113.500 114.554 -0.550 0.000 2.896 35 T HA -0.079 4.271 4.350 0.001 0.000 0.263 35 T C 1.659 175.938 174.700 -0.701 0.000 1.050 35 T CA 1.572 63.303 62.100 -0.615 0.000 1.140 35 T CB -0.063 68.284 68.868 -0.867 0.000 0.877 35 T HN 0.279 nan 8.240 nan 0.000 0.457 36 T N 1.244 115.314 114.554 -0.806 0.000 3.144 36 T HA 0.286 4.636 4.350 0.001 0.000 0.249 36 T C 0.409 174.858 174.700 -0.417 0.000 1.089 36 T CA -0.343 61.142 62.100 -1.025 0.000 0.989 36 T CB -0.470 67.753 68.868 -1.076 0.000 0.992 36 T HN 0.042 nan 8.240 nan 0.000 0.540 37 M N 1.266 120.723 119.600 -0.238 0.000 2.217 37 M HA 0.467 4.947 4.480 0.001 0.000 0.352 37 M C 1.283 177.634 176.300 0.085 0.000 1.376 37 M CA 0.319 55.568 55.300 -0.084 0.000 1.107 37 M CB -0.325 32.225 32.600 -0.083 0.000 1.723 37 M HN 0.252 nan 8.290 nan 0.000 0.461 38 G N 3.196 112.018 108.800 0.036 0.000 2.217 38 G HA2 -0.193 3.767 3.960 0.001 0.000 0.246 38 G HA3 -0.193 3.767 3.960 0.001 0.000 0.246 38 G C 0.073 174.912 174.900 -0.101 0.000 0.990 38 G CA 0.095 45.189 45.100 -0.010 0.000 0.627 38 G HN 0.824 nan 8.290 nan 0.000 0.522 39 H N 0.832 119.911 119.070 0.014 0.000 2.524 39 H HA 0.380 4.937 4.556 0.001 0.000 0.353 39 H C -2.580 172.789 175.328 0.068 0.000 1.136 39 H CA -1.876 54.236 56.048 0.107 0.000 1.193 39 H CB 2.144 32.122 29.762 0.359 0.000 1.558 39 H HN 0.048 nan 8.280 nan 0.000 0.515 40 P HA -0.039 nan 4.420 nan 0.000 0.265 40 P C -0.651 176.687 177.300 0.062 0.000 1.193 40 P CA -0.110 63.021 63.100 0.052 0.000 0.765 40 P CB 0.511 32.230 31.700 0.031 0.000 0.823 41 L N 4.979 126.156 121.223 -0.077 0.000 2.282 41 L HA 0.310 4.650 4.340 0.001 0.000 0.288 41 L C 0.105 176.921 176.870 -0.090 0.000 1.033 41 L CA 0.132 54.869 54.840 -0.171 0.000 0.807 41 L CB 0.578 42.344 42.059 -0.488 0.000 1.209 41 L HN 0.254 nan 8.230 nan 0.000 0.423 42 I N 5.570 126.107 120.570 -0.054 0.000 2.347 42 I HA 0.371 4.541 4.170 0.001 0.000 0.283 42 I C -0.040 176.034 176.117 -0.072 0.000 1.058 42 I CA -0.128 61.101 61.300 -0.118 0.000 1.202 42 I CB 0.402 38.200 38.000 -0.337 0.000 1.386 42 I HN 0.665 nan 8.210 nan 0.000 0.475 43 M N 3.204 122.800 119.600 -0.006 0.000 2.591 43 M HA 0.795 5.276 4.480 0.001 0.000 0.306 43 M C 0.050 176.360 176.300 0.017 0.000 1.190 43 M CA -0.568 54.746 55.300 0.024 0.000 0.889 43 M CB 2.299 34.981 32.600 0.138 0.000 1.728 43 M HN 0.336 nan 8.290 nan 0.000 0.458 44 G N 1.359 110.161 108.800 0.002 0.000 2.684 44 G HA2 0.189 4.149 3.960 0.001 0.000 0.255 44 G HA3 0.189 4.149 3.960 0.001 0.000 0.255 44 G C 0.418 175.315 174.900 -0.004 0.000 1.219 44 G CA -0.464 44.633 45.100 -0.005 0.000 0.901 44 G HN 1.046 nan 8.290 nan 0.000 0.548 45 R N -0.137 120.317 120.500 -0.076 0.000 2.091 45 R HA -0.104 4.237 4.340 0.001 0.000 0.238 45 R C 2.223 178.510 176.300 -0.022 0.000 1.136 45 R CA 1.759 57.766 56.100 -0.156 0.000 0.959 45 R CB -0.231 29.826 30.300 -0.405 0.000 0.856 45 R HN 0.575 nan 8.270 nan 0.000 0.437 46 K N 0.024 120.410 120.400 -0.022 0.000 2.062 46 K HA -0.104 4.216 4.320 0.001 0.000 0.205 46 K C 1.993 178.612 176.600 0.031 0.000 1.051 46 K CA 1.245 57.535 56.287 0.004 0.000 0.941 46 K CB -0.355 32.139 32.500 -0.011 0.000 0.719 46 K HN 0.357 nan 8.250 nan 0.000 0.440 47 N N 0.670 119.394 118.700 0.039 0.000 2.104 47 N HA -0.233 4.507 4.740 0.001 0.000 0.190 47 N C 1.966 177.527 175.510 0.086 0.000 1.024 47 N CA 1.296 54.374 53.050 0.046 0.000 0.853 47 N CB -0.096 38.419 38.487 0.045 0.000 1.008 47 N HN 0.218 nan 8.380 nan 0.000 0.424 48 Y N 1.492 121.802 120.300 0.018 0.000 2.274 48 Y HA -0.153 4.398 4.550 0.001 0.000 0.290 48 Y C 2.490 178.410 175.900 0.033 0.000 1.145 48 Y CA 2.286 60.410 58.100 0.039 0.000 1.203 48 Y CB -0.665 37.827 38.460 0.054 0.000 0.984 48 Y HN 0.220 nan 8.280 nan 0.000 0.533 49 E N 0.571 120.754 120.200 -0.028 0.000 2.347 49 E HA 0.085 4.435 4.350 0.001 0.000 0.196 49 E C 2.022 178.544 176.600 -0.131 0.000 1.008 49 E CA 1.028 57.362 56.400 -0.111 0.000 0.852 49 E CB -0.884 28.832 29.700 0.027 0.000 0.783 49 E HN 0.722 nan 8.360 nan 0.000 0.505 50 A N 0.211 122.972 122.820 -0.098 0.000 1.878 50 A HA 0.233 4.554 4.320 0.001 0.000 0.213 50 A C 2.341 179.852 177.584 -0.122 0.000 1.192 50 A CA 1.128 53.107 52.037 -0.097 0.000 0.619 50 A CB -0.135 18.820 19.000 -0.074 0.000 0.837 50 A HN 0.388 nan 8.150 nan 0.000 0.446 51 I N -0.594 119.905 120.570 -0.117 0.000 2.226 51 I HA -0.067 4.103 4.170 0.001 0.000 0.245 51 I C 2.206 178.215 176.117 -0.179 0.000 1.100 51 I CA 1.771 63.007 61.300 -0.108 0.000 1.374 51 I CB -0.277 37.706 38.000 -0.028 0.000 1.057 51 I HN 0.539 nan 8.210 nan 0.000 0.413 52 G N 0.401 109.008 108.800 -0.321 0.000 2.336 52 G HA2 -0.287 3.673 3.960 0.001 0.000 0.233 52 G HA3 -0.287 3.673 3.960 0.001 0.000 0.233 52 G C 0.606 175.273 174.900 -0.387 0.000 1.053 52 G CA 0.277 45.182 45.100 -0.326 0.000 0.625 52 G HN 0.540 nan 8.290 nan 0.000 0.511 53 R N -0.065 120.254 120.500 -0.302 0.000 2.795 53 R HA 0.648 4.989 4.340 0.001 0.000 0.275 53 R C -3.424 172.887 176.300 0.020 0.000 0.981 53 R CA -2.195 53.827 56.100 -0.129 0.000 0.917 53 R CB 1.758 32.027 30.300 -0.052 0.000 1.202 53 R HN 0.070 nan 8.270 nan 0.000 0.469 54 P HA 0.137 nan 4.420 nan 0.000 0.274 54 P C -0.575 176.772 177.300 0.078 0.000 1.291 54 P CA -0.287 62.943 63.100 0.216 0.000 0.815 54 P CB 0.397 32.205 31.700 0.179 0.000 0.897 55 L N 6.526 127.777 121.223 0.047 0.000 2.597 55 L HA 0.116 4.457 4.340 0.001 0.000 0.271 55 L C -1.636 175.215 176.870 -0.032 0.000 1.157 55 L CA -1.448 53.386 54.840 -0.009 0.000 0.928 55 L CB -0.614 41.419 42.059 -0.044 0.000 1.216 55 L HN 0.222 nan 8.230 nan 0.000 0.481 56 P HA 0.111 nan 4.420 nan 0.000 0.272 56 P C 0.955 178.225 177.300 -0.050 0.000 1.254 56 P CA 0.318 63.400 63.100 -0.030 0.000 0.795 56 P CB 0.652 32.339 31.700 -0.022 0.000 1.022 57 G N -2.408 106.365 108.800 -0.046 0.000 2.241 57 G HA2 -0.142 3.818 3.960 0.001 0.000 0.244 57 G HA3 -0.142 3.818 3.960 0.001 0.000 0.244 57 G C 0.368 175.233 174.900 -0.058 0.000 0.998 57 G CA 0.347 45.416 45.100 -0.052 0.000 0.621 57 G HN 0.900 nan 8.290 nan 0.000 0.519 58 R N -0.232 120.227 120.500 -0.068 0.000 2.799 58 R HA 0.866 5.206 4.340 0.001 0.000 0.270 58 R C 0.067 176.329 176.300 -0.064 0.000 1.010 58 R CA -0.111 55.948 56.100 -0.068 0.000 0.916 58 R CB 0.531 30.775 30.300 -0.093 0.000 1.228 58 R HN 0.556 nan 8.270 nan 0.000 0.469 59 R N 2.120 122.587 120.500 -0.054 0.000 2.343 59 R HA 0.147 4.487 4.340 0.001 0.000 0.326 59 R C -0.631 175.631 176.300 -0.063 0.000 1.055 59 R CA -0.113 55.956 56.100 -0.052 0.000 0.961 59 R CB 0.225 30.499 30.300 -0.042 0.000 0.978 59 R HN 0.600 nan 8.270 nan 0.000 0.443 60 N N 4.916 123.578 118.700 -0.065 0.000 2.415 60 N HA 0.146 4.887 4.740 0.001 0.000 0.246 60 N C -0.452 175.009 175.510 -0.083 0.000 1.078 60 N CA 0.068 53.076 53.050 -0.069 0.000 0.942 60 N CB 1.050 39.511 38.487 -0.042 0.000 1.140 60 N HN 0.312 nan 8.380 nan 0.000 0.501 61 I N 4.062 124.586 120.570 -0.076 0.000 2.362 61 I HA 0.388 4.559 4.170 0.001 0.000 0.289 61 I C 0.197 176.272 176.117 -0.070 0.000 0.994 61 I CA -0.624 60.628 61.300 -0.079 0.000 1.158 61 I CB 1.301 39.261 38.000 -0.066 0.000 1.315 61 I HN 0.231 nan 8.210 nan 0.000 0.451 62 I N 6.307 126.828 120.570 -0.082 0.000 2.577 62 I HA 0.416 4.586 4.170 0.001 0.000 0.305 62 I C -0.456 175.634 176.117 -0.046 0.000 0.986 62 I CA -0.974 60.293 61.300 -0.056 0.000 1.189 62 I CB 2.068 40.035 38.000 -0.055 0.000 1.355 62 I HN 0.163 nan 8.210 nan 0.000 0.476 63 V N 3.375 123.276 119.914 -0.023 0.000 2.349 63 V HA 0.391 4.511 4.120 0.001 0.000 0.284 63 V C -0.238 175.861 176.094 0.009 0.000 1.014 63 V CA -0.435 61.866 62.300 0.002 0.000 0.826 63 V CB 1.255 33.109 31.823 0.052 0.000 1.009 63 V HN 0.895 nan 8.190 nan 0.000 0.431 64 T N 0.919 115.523 114.554 0.083 0.000 2.893 64 T HA 0.626 4.976 4.350 0.001 0.000 0.291 64 T C 0.938 175.731 174.700 0.155 0.000 1.028 64 T CA -0.133 62.012 62.100 0.075 0.000 0.995 64 T CB 2.031 70.903 68.868 0.007 0.000 1.051 64 T HN 0.581 nan 8.240 nan 0.000 0.470 65 R N 0.862 121.373 120.500 0.019 0.000 2.235 65 R HA 0.136 4.476 4.340 0.001 0.000 0.213 65 R C 1.027 177.240 176.300 -0.144 0.000 1.059 65 R CA 0.675 56.747 56.100 -0.046 0.000 0.997 65 R CB -1.193 29.084 30.300 -0.038 0.000 0.884 65 R HN 0.725 nan 8.270 nan 0.000 0.462 66 N N 1.839 120.488 118.700 -0.086 0.000 2.394 66 N HA -0.087 4.654 4.740 0.001 0.000 0.288 66 N C 0.131 175.543 175.510 -0.163 0.000 1.272 66 N CA 0.190 53.200 53.050 -0.066 0.000 1.004 66 N CB 0.311 38.816 38.487 0.030 0.000 1.393 66 N HN 0.651 nan 8.380 nan 0.000 0.488 67 E N 1.751 121.796 120.200 -0.259 0.000 2.495 67 E HA -0.059 4.291 4.350 0.001 0.000 0.204 67 E C 0.378 176.959 176.600 -0.031 0.000 1.163 67 E CA 0.117 56.337 56.400 -0.299 0.000 0.922 67 E CB -0.143 29.441 29.700 -0.192 0.000 0.918 67 E HN 0.686 nan 8.360 nan 0.000 0.537 68 G N 0.272 109.114 108.800 0.069 0.000 4.908 68 G HA2 -0.018 3.943 3.960 0.001 0.000 0.267 68 G HA3 -0.018 3.943 3.960 0.001 0.000 0.267 68 G C -1.046 174.033 174.900 0.299 0.000 0.958 68 G CA -0.493 44.718 45.100 0.185 0.000 0.743 68 G HN 0.169 nan 8.290 nan 0.000 0.410 69 Y N 1.641 122.019 120.300 0.130 0.000 2.323 69 Y HA 0.710 5.260 4.550 0.001 0.000 0.331 69 Y C -0.335 175.533 175.900 -0.052 0.000 1.092 69 Y CA -0.660 57.498 58.100 0.096 0.000 1.150 69 Y CB 1.023 39.506 38.460 0.039 0.000 1.200 69 Y HN 0.283 nan 8.280 nan 0.000 0.472 70 H N 2.115 120.685 119.070 -0.834 0.000 3.037 70 H HA 0.706 5.262 4.556 0.001 0.000 0.355 70 H C -1.603 173.266 175.328 -0.765 0.000 1.263 70 H CA -0.851 54.829 56.048 -0.613 0.000 1.129 70 H CB 2.062 31.660 29.762 -0.272 0.000 1.861 70 H HN 0.542 nan 8.280 nan 0.000 0.546 71 V N 1.179 120.893 119.914 -0.334 0.000 2.915 71 V HA 0.234 4.354 4.120 0.001 0.000 0.282 71 V C -1.168 174.854 176.094 -0.120 0.000 1.445 71 V CA -0.689 61.477 62.300 -0.222 0.000 0.953 71 V CB 1.874 33.550 31.823 -0.245 0.000 1.140 71 V HN 0.841 nan 8.190 nan 0.000 0.440 72 E N 4.203 124.378 120.200 -0.042 0.000 2.442 72 E HA 0.476 4.826 4.350 0.001 0.000 0.262 72 E C 1.112 177.701 176.600 -0.018 0.000 1.004 72 E CA 1.942 58.330 56.400 -0.020 0.000 0.928 72 E CB 0.757 30.458 29.700 0.002 0.000 0.937 72 E HN 2.104 nan 8.360 nan 0.000 0.446 73 G N 2.531 111.316 108.800 -0.026 0.000 2.176 73 G HA2 -0.258 3.703 3.960 0.001 0.000 0.252 73 G HA3 -0.258 3.703 3.960 0.001 0.000 0.252 73 G C -0.047 174.821 174.900 -0.054 0.000 1.024 73 G CA 0.105 45.192 45.100 -0.023 0.000 0.755 73 G HN 0.570 nan 8.290 nan 0.000 0.507 74 C N -0.603 118.639 119.300 -0.096 0.000 2.994 74 C HA 0.744 5.204 4.460 0.001 0.000 0.304 74 C C -0.020 174.895 174.990 -0.125 0.000 1.273 74 C CA -0.996 57.936 59.018 -0.144 0.000 1.537 74 C CB 2.119 29.696 27.740 -0.271 0.000 2.001 74 C HN 0.540 nan 8.230 nan 0.000 0.471 75 E N 0.677 120.804 120.200 -0.123 0.000 2.187 75 E HA 0.501 4.851 4.350 0.001 0.000 0.268 75 E C -1.384 175.129 176.600 -0.144 0.000 0.896 75 E CA -0.422 55.907 56.400 -0.118 0.000 0.766 75 E CB 1.868 31.514 29.700 -0.090 0.000 1.142 75 E HN 0.372 nan 8.360 nan 0.000 0.408 76 V N 2.804 122.604 119.914 -0.190 0.000 2.259 76 V HA 0.388 4.509 4.120 0.001 0.000 0.267 76 V C 0.217 176.051 176.094 -0.433 0.000 1.051 76 V CA -0.476 61.680 62.300 -0.241 0.000 0.830 76 V CB 0.500 32.170 31.823 -0.255 0.000 1.080 76 V HN 0.772 nan 8.190 nan 0.000 0.467 77 A N 3.098 125.708 122.820 -0.349 0.000 2.246 77 A HA 0.708 5.028 4.320 0.001 0.000 0.291 77 A C 0.582 177.868 177.584 -0.496 0.000 1.103 77 A CA -0.190 51.607 52.037 -0.400 0.000 0.844 77 A CB 0.473 19.373 19.000 -0.167 0.000 1.136 77 A HN 0.837 nan 8.150 nan 0.000 0.500 78 H N -1.012 118.042 119.070 -0.027 0.000 3.771 78 H HA 0.289 4.846 4.556 0.001 0.000 0.260 78 H C -0.463 174.840 175.328 -0.042 0.000 1.158 78 H CA 0.532 56.563 56.048 -0.029 0.000 1.170 78 H CB 0.461 30.211 29.762 -0.020 0.000 1.539 78 H HN 0.506 nan 8.280 nan 0.000 0.634 79 S N -0.360 115.353 115.700 0.022 0.000 2.651 79 S HA 0.283 4.753 4.470 0.001 0.000 0.279 79 S C 1.181 175.693 174.600 -0.148 0.000 1.148 79 S CA -0.540 57.630 58.200 -0.050 0.000 0.837 79 S CB 2.744 65.928 63.200 -0.026 0.000 1.138 79 S HN -0.126 nan 8.310 nan 0.000 0.478 80 V N 1.479 121.218 119.914 -0.293 0.000 2.809 80 V HA -0.150 3.970 4.120 0.001 0.000 0.256 80 V C 2.413 178.213 176.094 -0.489 0.000 1.080 80 V CA 2.264 64.209 62.300 -0.592 0.000 1.102 80 V CB -1.171 30.070 31.823 -0.971 0.000 0.705 80 V HN 0.985 nan 8.190 nan 0.000 0.475 81 E N 0.794 120.881 120.200 -0.189 0.000 2.047 81 E HA -0.254 4.097 4.350 0.001 0.000 0.191 81 E C 1.921 178.517 176.600 -0.006 0.000 0.987 81 E CA 1.704 58.095 56.400 -0.015 0.000 0.799 81 E CB -0.467 29.247 29.700 0.022 0.000 0.752 81 E HN 0.632 nan 8.360 nan 0.000 0.449 82 E N 0.549 120.724 120.200 -0.042 0.000 2.204 82 E HA -0.118 4.233 4.350 0.001 0.000 0.194 82 E C 2.126 178.698 176.600 -0.046 0.000 0.989 82 E CA 1.091 57.468 56.400 -0.039 0.000 0.824 82 E CB 0.166 29.828 29.700 -0.063 0.000 0.756 82 E HN 0.203 nan 8.360 nan 0.000 0.477 83 V N 0.477 120.345 119.914 -0.077 0.000 2.302 83 V HA -0.180 3.941 4.120 0.001 0.000 0.243 83 V C 1.785 177.899 176.094 0.033 0.000 1.036 83 V CA 1.255 63.526 62.300 -0.049 0.000 1.020 83 V CB -0.442 31.367 31.823 -0.024 0.000 0.657 83 V HN 0.183 nan 8.190 nan 0.000 0.453 84 F N 1.068 121.032 119.950 0.023 0.000 2.373 84 F HA -0.124 4.404 4.527 0.001 0.000 0.300 84 F C 2.319 178.114 175.800 -0.008 0.000 1.080 84 F CA 1.570 59.566 58.000 -0.005 0.000 1.417 84 F CB -0.620 38.342 39.000 -0.063 0.000 1.070 84 F HN 0.323 nan 8.300 nan 0.000 0.546 85 E N 0.497 120.790 120.200 0.155 0.000 2.086 85 E HA -0.066 4.285 4.350 0.001 0.000 0.190 85 E C 1.946 178.578 176.600 0.054 0.000 0.975 85 E CA 1.104 57.554 56.400 0.085 0.000 0.813 85 E CB -0.448 29.283 29.700 0.050 0.000 0.768 85 E HN 0.392 nan 8.360 nan 0.000 0.457 86 L N -0.144 121.102 121.223 0.038 0.000 2.179 86 L HA -0.013 4.327 4.340 0.001 0.000 0.208 86 L C 1.771 178.658 176.870 0.027 0.000 1.096 86 L CA 0.798 55.648 54.840 0.015 0.000 0.779 86 L CB -0.189 41.864 42.059 -0.010 0.000 0.922 86 L HN 0.222 nan 8.230 nan 0.000 0.443 87 C N -0.317 119.019 119.300 0.059 0.000 2.614 87 C HA 0.061 4.522 4.460 0.001 0.000 0.299 87 C C 2.372 177.407 174.990 0.075 0.000 1.293 87 C CA -0.763 58.295 59.018 0.066 0.000 1.713 87 C CB -1.327 26.471 27.740 0.096 0.000 1.890 87 C HN 0.431 nan 8.230 nan 0.000 0.602 88 K N 2.142 122.580 120.400 0.065 0.000 2.218 88 K HA -0.185 4.136 4.320 0.001 0.000 0.205 88 K C 0.717 177.330 176.600 0.022 0.000 1.046 88 K CA 1.733 58.047 56.287 0.046 0.000 0.933 88 K CB -0.128 32.393 32.500 0.036 0.000 0.728 88 K HN 0.603 nan 8.250 nan 0.000 0.454 89 N N 0.714 119.424 118.700 0.016 0.000 2.238 89 N HA 0.042 4.782 4.740 0.001 0.000 0.222 89 N C -1.100 174.410 175.510 -0.001 0.000 1.133 89 N CA -0.227 52.825 53.050 0.003 0.000 0.854 89 N CB 0.711 39.196 38.487 -0.004 0.000 1.041 89 N HN 0.116 nan 8.380 nan 0.000 0.510 90 E N 1.357 121.564 120.200 0.012 0.000 2.197 90 E HA 0.012 4.362 4.350 0.001 0.000 0.281 90 E C 0.773 177.392 176.600 0.031 0.000 0.995 90 E CA -0.138 56.268 56.400 0.010 0.000 0.808 90 E CB 1.149 30.867 29.700 0.030 0.000 1.093 90 E HN 0.325 nan 8.360 nan 0.000 0.394 91 E N 2.694 122.916 120.200 0.037 0.000 2.106 91 E HA -0.156 4.194 4.350 0.001 0.000 0.192 91 E C 0.216 176.883 176.600 0.111 0.000 0.984 91 E CA 1.090 57.534 56.400 0.074 0.000 0.806 91 E CB 0.429 30.186 29.700 0.096 0.000 0.750 91 E HN 0.575 nan 8.360 nan 0.000 0.458 92 E N 0.152 120.472 120.200 0.200 0.000 2.321 92 E HA 0.500 4.850 4.350 0.001 0.000 0.278 92 E C -1.046 175.613 176.600 0.098 0.000 0.902 92 E CA -0.705 55.757 56.400 0.104 0.000 0.758 92 E CB 1.604 31.275 29.700 -0.050 0.000 1.213 92 E HN 0.210 nan 8.360 nan 0.000 0.426 93 I N -0.412 120.097 120.570 -0.101 0.000 2.846 93 I HA 0.642 4.812 4.170 0.001 0.000 0.307 93 I C -1.336 174.615 176.117 -0.278 0.000 1.053 93 I CA -1.063 60.203 61.300 -0.056 0.000 1.050 93 I CB 1.673 39.689 38.000 0.026 0.000 1.239 93 I HN 0.340 nan 8.210 nan 0.000 0.439 94 F N 4.789 124.760 119.950 0.035 0.000 2.460 94 F HA 0.495 5.022 4.527 0.000 0.000 0.341 94 F C -0.111 175.750 175.800 0.102 0.000 1.130 94 F CA -0.924 57.138 58.000 0.104 0.000 0.962 94 F CB 1.580 40.609 39.000 0.049 0.000 1.171 94 F HN 0.192 nan 8.300 nan 0.000 0.436 95 I N 4.123 124.878 120.570 0.310 0.000 2.436 95 I HA -0.034 4.137 4.170 0.001 0.000 0.289 95 I C 0.363 176.655 176.117 0.292 0.000 1.083 95 I CA 0.329 61.707 61.300 0.131 0.000 1.372 95 I CB -0.332 37.768 38.000 0.166 0.000 1.408 95 I HN 0.641 nan 8.210 nan 0.000 0.516 96 F N 4.353 124.248 119.950 -0.091 0.000 2.602 96 F HA 0.456 4.983 4.527 0.001 0.000 0.284 96 F C 1.194 176.956 175.800 -0.062 0.000 1.111 96 F CA -0.075 57.932 58.000 0.012 0.000 1.405 96 F CB 0.743 39.751 39.000 0.013 0.000 1.121 96 F HN 0.493 nan 8.300 nan 0.000 0.603 97 G N -1.435 107.245 108.800 -0.201 0.000 2.703 97 G HA2 0.474 4.435 3.960 0.001 0.000 0.294 97 G HA3 0.474 4.435 3.960 0.001 0.000 0.294 97 G C -0.797 173.930 174.900 -0.288 0.000 1.451 97 G CA -0.212 44.766 45.100 -0.204 0.000 0.869 97 G HN 0.620 nan 8.290 nan 0.000 0.516 98 G N -0.908 107.809 108.800 -0.140 0.000 3.380 98 G HA2 0.383 4.344 3.960 0.001 0.000 0.685 98 G HA3 0.383 4.344 3.960 0.001 0.000 0.685 98 G C 0.832 175.734 174.900 0.003 0.000 1.136 98 G CA 0.522 45.581 45.100 -0.069 0.000 1.011 98 G HN 2.043 nan 8.290 nan 0.000 0.471 99 A N 1.464 124.392 122.820 0.179 0.000 2.070 99 A HA 0.298 4.618 4.320 0.001 0.000 0.220 99 A C 2.475 180.140 177.584 0.136 0.000 1.159 99 A CA 2.829 55.016 52.037 0.249 0.000 0.656 99 A CB -0.324 18.778 19.000 0.169 0.000 0.800 99 A HN 2.171 nan 8.150 nan 0.000 0.453 100 Q N -0.710 119.137 119.800 0.078 0.000 2.408 100 Q HA 0.326 4.666 4.340 0.001 0.000 0.205 100 Q C 1.707 177.744 176.000 0.063 0.000 0.919 100 Q CA 0.955 56.792 55.803 0.057 0.000 0.932 100 Q CB -0.466 28.293 28.738 0.034 0.000 1.058 100 Q HN 0.651 nan 8.270 nan 0.000 0.517 101 I N -0.865 119.729 120.570 0.040 0.000 2.585 101 I HA -0.043 4.127 4.170 0.001 0.000 0.254 101 I C 1.930 178.165 176.117 0.196 0.000 1.129 101 I CA 0.781 62.137 61.300 0.093 0.000 1.455 101 I CB -0.898 37.089 38.000 -0.022 0.000 1.111 101 I HN 0.362 nan 8.210 nan 0.000 0.433 102 Y N 1.854 122.198 120.300 0.074 0.000 2.181 102 Y HA -0.231 4.319 4.550 0.001 0.000 0.288 102 Y C 2.402 178.405 175.900 0.171 0.000 1.146 102 Y CA 1.350 59.387 58.100 -0.105 0.000 1.164 102 Y CB -0.795 37.389 38.460 -0.460 0.000 0.982 102 Y HN 0.189 nan 8.280 nan 0.000 0.515 103 D N -0.187 120.357 120.400 0.240 0.000 2.149 103 D HA -0.165 4.475 4.640 0.001 0.000 0.198 103 D C 2.230 178.639 176.300 0.182 0.000 0.990 103 D CA 1.035 55.139 54.000 0.173 0.000 0.839 103 D CB -0.434 40.418 40.800 0.087 0.000 0.948 103 D HN 0.285 nan 8.370 nan 0.000 0.460 104 L N -1.010 120.310 121.223 0.163 0.000 2.141 104 L HA -0.115 4.226 4.340 0.001 0.000 0.209 104 L C 1.430 178.283 176.870 -0.029 0.000 1.094 104 L CA 0.872 55.706 54.840 -0.010 0.000 0.763 104 L CB -0.118 41.846 42.059 -0.157 0.000 0.908 104 L HN 0.015 nan 8.230 nan 0.000 0.437 105 F N -2.029 118.153 119.950 0.386 0.000 2.678 105 F HA 0.063 4.590 4.527 0.001 0.000 0.305 105 F C 1.663 177.799 175.800 0.560 0.000 1.090 105 F CA -0.273 58.063 58.000 0.560 0.000 1.272 105 F CB 0.150 39.470 39.000 0.533 0.000 1.060 105 F HN -0.108 nan 8.300 nan 0.000 0.576 106 L N 2.185 123.768 121.223 0.599 0.000 2.079 106 L HA -0.076 4.264 4.340 0.001 0.000 0.210 106 L C -0.868 176.097 176.870 0.158 0.000 1.081 106 L CA 2.144 57.214 54.840 0.384 0.000 0.752 106 L CB -1.411 40.819 42.059 0.284 0.000 0.896 106 L HN -0.108 nan 8.230 nan 0.000 0.433 107 P HA -0.055 nan 4.420 nan 0.000 0.237 107 P C 0.038 177.082 177.300 -0.425 0.000 1.178 107 P CA 1.324 64.228 63.100 -0.327 0.000 0.766 107 P CB -0.020 31.281 31.700 -0.665 0.000 0.876 108 Y N -3.171 117.281 120.300 0.253 0.000 2.425 108 Y HA 0.190 4.740 4.550 0.001 0.000 0.261 108 Y C 1.153 177.190 175.900 0.229 0.000 1.084 108 Y CA -0.534 57.734 58.100 0.281 0.000 1.248 108 Y CB -0.227 38.564 38.460 0.553 0.000 1.270 108 Y HN -0.310 nan 8.280 nan 0.000 0.524 109 V N 2.226 122.313 119.914 0.288 0.000 2.901 109 V HA -0.069 4.051 4.120 0.001 0.000 0.307 109 V C 0.389 176.641 176.094 0.263 0.000 1.084 109 V CA 1.137 63.504 62.300 0.112 0.000 1.184 109 V CB 1.033 32.600 31.823 -0.428 0.000 0.941 109 V HN 0.367 nan 8.190 nan 0.000 0.493 110 D N 3.235 123.788 120.400 0.256 0.000 2.626 110 D HA 0.214 4.855 4.640 0.001 0.000 0.274 110 D C 0.416 176.914 176.300 0.329 0.000 1.045 110 D CA 0.289 54.418 54.000 0.216 0.000 0.925 110 D CB 0.692 41.554 40.800 0.104 0.000 1.260 110 D HN 0.542 nan 8.370 nan 0.000 0.490 111 K N 0.257 120.880 120.400 0.372 0.000 2.378 111 K HA 0.645 4.966 4.320 0.001 0.000 0.244 111 K C -1.486 175.313 176.600 0.331 0.000 1.039 111 K CA -0.604 55.913 56.287 0.384 0.000 0.863 111 K CB 2.048 34.612 32.500 0.106 0.000 1.326 111 K HN -0.160 nan 8.250 nan 0.000 0.460 112 L N 3.055 124.434 121.223 0.260 0.000 2.504 112 L HA 0.344 4.685 4.340 0.001 0.000 0.265 112 L C -1.541 175.474 176.870 0.241 0.000 0.975 112 L CA -0.737 54.264 54.840 0.267 0.000 0.864 112 L CB 1.292 43.469 42.059 0.197 0.000 1.212 112 L HN 0.612 nan 8.230 nan 0.000 0.416 113 Y N 4.344 124.865 120.300 0.368 0.000 2.595 113 Y HA 0.406 4.956 4.550 0.001 0.000 0.347 113 Y C 0.320 176.400 175.900 0.301 0.000 1.025 113 Y CA -0.218 58.097 58.100 0.359 0.000 1.295 113 Y CB 0.445 39.143 38.460 0.397 0.000 1.147 113 Y HN 0.362 nan 8.280 nan 0.000 0.515 114 I N 3.433 124.241 120.570 0.397 0.000 2.355 114 I HA 0.233 4.403 4.170 0.001 0.000 0.288 114 I C -0.314 175.995 176.117 0.321 0.000 0.999 114 I CA -0.437 61.018 61.300 0.259 0.000 1.163 114 I CB 1.507 39.644 38.000 0.229 0.000 1.316 114 I HN 0.428 nan 8.210 nan 0.000 0.454 115 T N 6.487 121.182 114.554 0.235 0.000 2.799 115 T HA 0.374 4.725 4.350 0.001 0.000 0.286 115 T C -0.226 174.526 174.700 0.086 0.000 0.973 115 T CA -0.644 61.600 62.100 0.240 0.000 1.035 115 T CB 0.908 69.921 68.868 0.240 0.000 0.932 115 T HN 0.414 nan 8.240 nan 0.000 0.469 116 K N 2.891 123.378 120.400 0.145 0.000 2.413 116 K HA 0.488 4.808 4.320 0.001 0.000 0.257 116 K C -1.054 175.581 176.600 0.058 0.000 0.946 116 K CA -0.775 55.566 56.287 0.089 0.000 0.823 116 K CB 1.573 34.192 32.500 0.199 0.000 1.109 116 K HN 0.351 nan 8.250 nan 0.000 0.427 117 I N 2.765 123.293 120.570 -0.070 0.000 2.315 117 I HA 0.093 4.263 4.170 0.001 0.000 0.291 117 I C 0.538 176.766 176.117 0.184 0.000 1.006 117 I CA -0.220 61.062 61.300 -0.031 0.000 1.265 117 I CB 0.652 38.488 38.000 -0.273 0.000 1.387 117 I HN 0.573 nan 8.210 nan 0.000 0.475 118 H N 5.705 124.863 119.070 0.147 0.000 3.332 118 H HA 0.141 4.697 4.556 0.000 0.000 0.235 118 H C -0.069 175.332 175.328 0.122 0.000 1.633 118 H CA 0.041 56.158 56.048 0.114 0.000 1.288 118 H CB -0.341 29.505 29.762 0.139 0.000 1.547 118 H HN 0.492 nan 8.280 nan 0.000 0.622 119 H N 0.209 119.279 119.070 -0.000 0.000 2.977 119 H HA 0.592 5.148 4.556 0.000 0.000 0.350 119 H C -1.383 173.689 175.328 -0.427 0.000 1.238 119 H CA -0.905 54.964 56.048 -0.299 0.000 1.124 119 H CB 2.418 31.782 29.762 -0.663 0.000 1.866 119 H HN 0.304 nan 8.280 nan 0.000 0.550 120 A N 2.979 125.204 122.820 -0.992 0.000 2.332 120 A HA 0.548 4.869 4.320 0.001 0.000 0.300 120 A C -1.577 175.662 177.584 -0.575 0.000 1.153 120 A CA -0.472 51.242 52.037 -0.538 0.000 0.764 120 A CB -0.012 18.791 19.000 -0.329 0.000 1.174 120 A HN 0.354 nan 8.150 nan 0.000 0.467 121 F N 0.513 120.463 119.950 -0.000 0.000 2.497 121 F HA 0.611 5.138 4.527 0.000 0.000 0.331 121 F C 1.092 176.911 175.800 0.032 0.000 1.060 121 F CA -0.232 57.804 58.000 0.060 0.000 0.989 121 F CB 1.156 40.233 39.000 0.129 0.000 1.245 121 F HN 0.646 nan 8.300 nan 0.000 0.486 122 E N 0.752 121.089 120.200 0.229 0.000 2.104 122 E HA 0.531 4.881 4.350 0.001 0.000 0.278 122 E C -0.061 176.605 176.600 0.110 0.000 1.127 122 E CA 0.031 56.519 56.400 0.146 0.000 0.897 122 E CB 0.078 29.846 29.700 0.113 0.000 1.043 122 E HN 0.958 nan 8.360 nan 0.000 0.410 123 G N 0.986 109.842 108.800 0.094 0.000 2.706 123 G HA2 0.498 4.459 3.960 0.001 0.000 0.297 123 G HA3 0.498 4.459 3.960 0.001 0.000 0.297 123 G C 0.181 175.176 174.900 0.158 0.000 1.403 123 G CA 0.099 45.202 45.100 0.005 0.000 0.954 123 G HN 0.433 nan 8.290 nan 0.000 0.500 124 D N -0.578 119.909 120.400 0.144 0.000 2.269 124 D HA -0.018 4.622 4.640 0.001 0.000 0.220 124 D C 1.332 177.880 176.300 0.414 0.000 0.962 124 D CA 1.077 55.244 54.000 0.279 0.000 0.884 124 D CB -0.537 40.343 40.800 0.133 0.000 1.023 124 D HN 0.502 nan 8.370 nan 0.000 0.484 125 T N -1.078 113.598 114.554 0.204 0.000 2.780 125 T HA 0.489 4.839 4.350 0.001 0.000 0.294 125 T C -0.515 174.307 174.700 0.203 0.000 0.949 125 T CA -0.710 61.527 62.100 0.229 0.000 1.074 125 T CB 0.379 69.305 68.868 0.097 0.000 0.910 125 T HN -0.084 nan 8.240 nan 0.000 0.501 126 F N 1.988 121.988 119.950 0.084 0.000 2.546 126 F HA 0.548 5.076 4.527 0.000 0.000 0.320 126 F C -0.172 175.704 175.800 0.128 0.000 1.076 126 F CA -2.164 55.902 58.000 0.110 0.000 0.928 126 F CB 1.596 40.639 39.000 0.072 0.000 1.189 126 F HN 0.668 nan 8.300 nan 0.000 0.465 127 F N 5.315 125.338 119.950 0.121 0.000 2.444 127 F HA 0.462 4.989 4.527 0.000 0.000 0.360 127 F C -2.148 173.653 175.800 0.001 0.000 1.106 127 F CA -2.880 55.104 58.000 -0.026 0.000 1.170 127 F CB 0.206 39.125 39.000 -0.135 0.000 1.113 127 F HN 0.232 nan 8.300 nan 0.000 0.521 128 P HA -0.095 nan 4.420 nan 0.000 0.266 128 P C -0.640 176.378 177.300 -0.469 0.000 1.186 128 P CA 0.243 63.076 63.100 -0.444 0.000 0.767 128 P CB 0.460 31.902 31.700 -0.430 0.000 0.820 129 E N 1.391 121.468 120.200 -0.205 0.000 2.392 129 E HA 0.315 4.665 4.350 0.001 0.000 0.259 129 E C 0.018 176.532 176.600 -0.144 0.000 1.108 129 E CA 0.149 56.476 56.400 -0.122 0.000 0.916 129 E CB 0.354 30.018 29.700 -0.060 0.000 0.989 129 E HN 0.319 nan 8.360 nan 0.000 0.432 130 M N 0.847 120.386 119.600 -0.101 0.000 3.385 130 M HA 0.299 4.779 4.480 0.001 0.000 0.286 130 M C -1.537 174.703 176.300 -0.099 0.000 1.381 130 M CA -0.913 54.313 55.300 -0.124 0.000 0.813 130 M CB 1.595 34.087 32.600 -0.181 0.000 1.731 130 M HN 0.489 nan 8.290 nan 0.000 0.460 136 K N 1.782 122.378 120.400 0.327 0.000 2.203 136 K HA 0.499 4.819 4.320 0.001 0.000 0.251 136 K C -0.609 176.282 176.600 0.484 0.000 0.944 136 K CA -0.732 55.741 56.287 0.311 0.000 0.829 136 K CB 1.877 34.461 32.500 0.140 0.000 1.125 136 K HN 0.550 nan 8.250 nan 0.000 0.430 137 E N 3.251 123.677 120.200 0.377 0.000 2.146 137 E HA 0.085 4.436 4.350 0.001 0.000 0.282 137 E C -0.156 176.482 176.600 0.063 0.000 0.989 137 E CA -0.423 56.043 56.400 0.111 0.000 0.799 137 E CB 1.552 31.299 29.700 0.078 0.000 1.088 137 E HN 0.416 nan 8.360 nan 0.000 0.397 138 V N 5.805 125.739 119.914 0.035 0.000 3.125 138 V HA 0.326 4.447 4.120 0.001 0.000 0.249 138 V C -0.445 175.743 176.094 0.156 0.000 1.113 138 V CA 0.596 62.947 62.300 0.085 0.000 1.106 138 V CB -0.030 31.840 31.823 0.078 0.000 0.768 138 V HN 0.642 nan 8.190 nan 0.000 0.468 139 F N -0.591 119.319 119.950 -0.067 0.000 2.608 139 F HA 0.694 5.221 4.527 0.001 0.000 0.309 139 F C -1.288 174.469 175.800 -0.072 0.000 1.103 139 F CA -0.747 57.227 58.000 -0.044 0.000 0.954 139 F CB 2.052 41.044 39.000 -0.014 0.000 1.267 139 F HN -0.205 nan 8.300 nan 0.000 0.444 140 V N 5.308 124.707 119.914 -0.858 0.000 2.733 140 V HA 0.581 4.702 4.120 0.001 0.000 0.306 140 V C -1.663 173.895 176.094 -0.893 0.000 1.084 140 V CA -0.106 61.785 62.300 -0.680 0.000 0.905 140 V CB 1.899 33.505 31.823 -0.362 0.000 1.010 140 V HN 0.903 nan 8.190 nan 0.000 0.424 141 E N 4.750 124.635 120.200 -0.525 0.000 2.331 141 E HA 0.402 4.752 4.350 0.001 0.000 0.275 141 E C -1.430 174.927 176.600 -0.405 0.000 0.895 141 E CA -0.812 55.389 56.400 -0.332 0.000 0.753 141 E CB 2.265 31.982 29.700 0.027 0.000 1.216 141 E HN 0.725 nan 8.360 nan 0.000 0.434 142 K N 1.829 121.909 120.400 -0.533 0.000 2.185 142 K HA 0.419 4.739 4.320 0.001 0.000 0.271 142 K C 0.019 176.045 176.600 -0.958 0.000 1.013 142 K CA -0.181 55.499 56.287 -1.012 0.000 0.943 142 K CB 1.006 32.924 32.500 -0.970 0.000 0.998 142 K HN 0.583 nan 8.250 nan 0.000 0.468 143 G N 2.011 109.932 108.800 -1.465 0.000 2.504 143 G HA2 0.258 4.219 3.960 0.001 0.000 0.288 143 G HA3 0.258 4.219 3.960 0.001 0.000 0.288 143 G C -1.053 173.280 174.900 -0.947 0.000 1.182 143 G CA -0.723 43.406 45.100 -1.619 0.000 0.894 143 G HN 0.513 nan 8.290 nan 0.000 0.521 144 L N 1.239 122.236 121.223 -0.376 0.000 2.363 144 L HA 0.336 4.676 4.340 0.001 0.000 0.286 144 L C 0.586 177.455 176.870 -0.002 0.000 1.106 144 L CA -0.122 54.646 54.840 -0.121 0.000 0.859 144 L CB 0.024 42.097 42.059 0.023 0.000 1.223 144 L HN 0.316 nan 8.230 nan 0.000 0.446 145 T N 4.461 118.966 114.554 -0.082 0.000 2.729 145 T HA 0.388 4.738 4.350 0.001 0.000 0.296 145 T C -0.372 174.319 174.700 -0.015 0.000 0.928 145 T CA -0.280 61.818 62.100 -0.003 0.000 1.045 145 T CB 0.642 69.481 68.868 -0.049 0.000 0.902 145 T HN 0.545 nan 8.240 nan 0.000 0.500 146 D N 1.660 122.062 120.400 0.004 0.000 2.961 146 D HA 0.359 4.999 4.640 0.001 0.000 0.257 146 D C 1.129 177.414 176.300 -0.025 0.000 1.211 146 D CA -0.638 53.358 54.000 -0.008 0.000 1.066 146 D CB 0.612 41.419 40.800 0.011 0.000 1.291 146 D HN 0.334 nan 8.370 nan 0.000 0.629 147 E N -0.028 120.161 120.200 -0.019 0.000 2.102 147 E HA 0.071 4.421 4.350 0.001 0.000 0.190 147 E C 1.624 178.213 176.600 -0.018 0.000 0.971 147 E CA 1.355 57.739 56.400 -0.026 0.000 0.821 147 E CB -0.148 29.542 29.700 -0.017 0.000 0.777 147 E HN 0.299 nan 8.360 nan 0.000 0.460 148 K N 0.970 121.371 120.400 0.001 0.000 2.459 148 K HA 0.119 4.439 4.320 0.001 0.000 0.193 148 K C 0.668 177.286 176.600 0.030 0.000 1.030 148 K CA 0.605 56.901 56.287 0.015 0.000 1.026 148 K CB -0.407 32.107 32.500 0.023 0.000 0.809 148 K HN 0.035 nan 8.250 nan 0.000 0.504 149 N N 0.505 119.221 118.700 0.028 0.000 2.813 149 N HA 0.160 4.901 4.740 0.001 0.000 0.282 149 N C -2.532 172.990 175.510 0.019 0.000 1.748 149 N CA -1.353 51.733 53.050 0.060 0.000 0.860 149 N CB 1.754 40.315 38.487 0.124 0.000 1.204 149 N HN -0.010 nan 8.380 nan 0.000 0.490 150 P HA -0.127 nan 4.420 nan 0.000 0.219 150 P C -0.515 176.470 177.300 -0.525 0.000 1.144 150 P CA 1.505 64.395 63.100 -0.349 0.000 0.806 150 P CB 0.053 31.436 31.700 -0.528 0.000 0.771 151 Y N -2.932 117.395 120.300 0.045 0.000 2.509 151 Y HA 0.444 4.995 4.550 0.000 0.000 0.341 151 Y C 0.909 176.901 175.900 0.154 0.000 1.038 151 Y CA -1.077 57.060 58.100 0.060 0.000 1.089 151 Y CB 0.969 39.475 38.460 0.077 0.000 1.241 151 Y HN -0.455 nan 8.280 nan 0.000 0.468 152 T N 2.709 117.423 114.554 0.267 0.000 2.806 152 T HA 0.575 4.925 4.350 0.001 0.000 0.290 152 T C -1.164 173.573 174.700 0.062 0.000 0.966 152 T CA -0.124 62.033 62.100 0.095 0.000 1.060 152 T CB -0.185 68.710 68.868 0.045 0.000 0.927 152 T HN 0.599 nan 8.240 nan 0.000 0.485 153 Y N 1.867 121.948 120.300 -0.364 0.000 2.670 153 Y HA 0.731 5.282 4.550 0.001 0.000 0.334 153 Y C -2.202 173.365 175.900 -0.554 0.000 1.185 153 Y CA -1.713 56.140 58.100 -0.411 0.000 1.053 153 Y CB 1.025 39.280 38.460 -0.342 0.000 1.298 153 Y HN 0.520 nan 8.280 nan 0.000 0.459 154 Y N -0.093 119.923 120.300 -0.473 0.000 2.553 154 Y HA 0.527 5.077 4.550 0.000 0.000 0.347 154 Y C -1.360 174.257 175.900 -0.473 0.000 1.019 154 Y CA -1.769 55.984 58.100 -0.579 0.000 1.032 154 Y CB 1.912 40.126 38.460 -0.411 0.000 1.284 154 Y HN 0.610 nan 8.280 nan 0.000 0.466 155 Y N 2.588 122.737 120.300 -0.252 0.000 2.326 155 Y HA 0.434 4.985 4.550 0.000 0.000 0.337 155 Y C 0.029 175.739 175.900 -0.316 0.000 1.023 155 Y CA -0.588 57.389 58.100 -0.205 0.000 1.143 155 Y CB 0.796 39.081 38.460 -0.293 0.000 1.183 155 Y HN 0.459 nan 8.280 nan 0.000 0.485 156 H N 2.552 121.734 119.070 0.186 0.000 2.538 156 H HA 0.559 5.115 4.556 0.000 0.000 0.353 156 H C -1.167 174.108 175.328 -0.087 0.000 1.109 156 H CA -0.941 55.086 56.048 -0.034 0.000 1.192 156 H CB 2.324 32.023 29.762 -0.106 0.000 1.555 156 H HN 0.363 nan 8.280 nan 0.000 0.518 157 V N 3.684 123.522 119.914 -0.126 0.000 2.588 157 V HA 0.275 4.395 4.120 0.001 0.000 0.304 157 V C -1.055 174.857 176.094 -0.303 0.000 1.042 157 V CA -0.850 61.358 62.300 -0.154 0.000 0.877 157 V CB 1.205 32.992 31.823 -0.060 0.000 0.996 157 V HN 0.595 nan 8.190 nan 0.000 0.425 158 Y N 1.675 122.047 120.300 0.119 0.000 2.446 158 Y HA 0.663 5.213 4.550 0.000 0.000 0.345 158 Y C 0.310 176.374 175.900 0.273 0.000 0.984 158 Y CA -0.810 57.434 58.100 0.240 0.000 1.058 158 Y CB 1.988 40.663 38.460 0.358 0.000 1.220 158 Y HN 0.594 nan 8.280 nan 0.000 0.455 159 E N 1.482 121.885 120.200 0.338 0.000 2.266 159 E HA 0.288 4.639 4.350 0.001 0.000 0.268 159 E C -1.267 175.211 176.600 -0.203 0.000 0.879 159 E CA -1.360 55.097 56.400 0.095 0.000 0.762 159 E CB 2.423 32.132 29.700 0.015 0.000 1.199 159 E HN 0.411 nan 8.360 nan 0.000 0.422 160 K N 3.076 123.021 120.400 -0.758 0.000 2.466 160 K HA -0.090 4.231 4.320 0.001 0.000 0.278 160 K C 0.107 176.440 176.600 -0.444 0.000 1.048 160 K CA 0.317 55.984 56.287 -1.032 0.000 1.088 160 K CB 0.409 32.329 32.500 -0.966 0.000 0.884 160 K HN 0.394 nan 8.250 nan 0.000 0.478 161 Q N 4.372 123.973 119.800 -0.331 0.000 2.215 161 Q HA 0.164 4.505 4.340 0.001 0.000 0.256 161 Q C -0.522 175.403 176.000 -0.125 0.000 0.972 161 Q CA -0.619 55.093 55.803 -0.152 0.000 0.889 161 Q CB 0.993 29.693 28.738 -0.062 0.000 1.281 161 Q HN 0.672 nan 8.270 nan 0.000 0.456 162 Q N 0.000 119.754 119.800 -0.077 0.000 2.315 162 Q HA 0.000 4.340 4.340 0.001 0.000 0.214 162 Q CA 0.000 55.769 55.803 -0.056 0.000 1.022 162 Q CB 0.000 28.718 28.738 -0.033 0.000 1.108 162 Q HN 0.000 nan 8.270 nan 0.000 0.481