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 1l16_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNCNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRCALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTDTWDA 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 0.000 175.792 176.300 -0.847 0.000 1.140 1 M CA 0.000 54.778 55.300 -0.870 0.000 0.988 1 M CB 0.000 31.673 32.600 -1.545 0.000 1.302 2 N N 1.531 119.872 118.700 -0.600 0.000 2.831 2 N HA 0.507 5.246 4.740 -0.001 0.000 0.276 2 N C 0.015 175.374 175.510 -0.251 0.000 1.416 2 N CA -0.864 52.017 53.050 -0.282 0.000 0.799 2 N CB 0.499 38.950 38.487 -0.059 0.000 1.554 2 N HN 0.638 nan 8.380 nan 0.000 0.541 3 I N -0.400 120.111 120.570 -0.099 0.000 2.194 3 I HA -0.110 4.059 4.170 -0.001 0.000 0.246 3 I C 1.158 177.096 176.117 -0.299 0.000 1.093 3 I CA 1.499 62.679 61.300 -0.199 0.000 1.355 3 I CB -0.516 37.324 38.000 -0.266 0.000 1.046 3 I HN 0.617 nan 8.210 nan 0.000 0.413 4 F N 0.760 120.604 119.950 -0.178 0.000 2.146 4 F HA -0.152 4.374 4.527 -0.001 0.000 0.298 4 F C 2.487 178.311 175.800 0.039 0.000 1.096 4 F CA 1.692 59.615 58.000 -0.129 0.000 1.275 4 F CB -0.635 38.264 39.000 -0.168 0.000 1.008 4 F HN 0.116 nan 8.300 nan 0.000 0.480 5 E N -0.165 120.083 120.200 0.081 0.000 2.106 5 E HA -0.234 4.116 4.350 -0.001 0.000 0.192 5 E C 2.210 178.749 176.600 -0.101 0.000 0.984 5 E CA 1.148 57.534 56.400 -0.024 0.000 0.806 5 E CB -0.243 29.367 29.700 -0.151 0.000 0.750 5 E HN 0.404 nan 8.360 nan 0.000 0.458 6 M N 0.707 120.161 119.600 -0.243 0.000 2.067 6 M HA -0.185 4.294 4.480 -0.001 0.000 0.260 6 M C 2.123 178.343 176.300 -0.133 0.000 1.069 6 M CA 1.545 56.623 55.300 -0.370 0.000 1.117 6 M CB -0.029 32.326 32.600 -0.408 0.000 1.334 6 M HN 0.131 nan 8.290 nan 0.000 0.407 7 L N -0.048 121.129 121.223 -0.077 0.000 2.191 7 L HA -0.189 4.150 4.340 -0.001 0.000 0.212 7 L C 2.571 179.434 176.870 -0.011 0.000 1.103 7 L CA 1.302 56.113 54.840 -0.047 0.000 0.769 7 L CB -0.546 41.426 42.059 -0.146 0.000 0.908 7 L HN 0.428 nan 8.230 nan 0.000 0.438 8 R N 0.316 120.847 120.500 0.053 0.000 2.193 8 R HA -0.061 4.278 4.340 -0.001 0.000 0.213 8 R C 1.966 178.257 176.300 -0.015 0.000 1.055 8 R CA 1.054 57.123 56.100 -0.052 0.000 0.995 8 R CB -0.309 29.960 30.300 -0.053 0.000 0.893 8 R HN 0.251 nan 8.270 nan 0.000 0.459 9 I N 1.135 121.734 120.570 0.049 0.000 2.233 9 I HA -0.198 3.971 4.170 -0.001 0.000 0.243 9 I C 1.379 177.560 176.117 0.107 0.000 1.093 9 I CA 1.341 62.700 61.300 0.098 0.000 1.380 9 I CB -0.184 37.940 38.000 0.208 0.000 1.067 9 I HN 0.204 nan 8.210 nan 0.000 0.413 10 D N 0.316 120.804 120.400 0.146 0.000 2.183 10 D HA -0.126 4.514 4.640 -0.001 0.000 0.203 10 D C 2.072 178.431 176.300 0.099 0.000 0.969 10 D CA 1.047 55.135 54.000 0.146 0.000 0.842 10 D CB 0.012 40.935 40.800 0.205 0.000 0.957 10 D HN 0.331 nan 8.370 nan 0.000 0.484 11 E N -0.106 120.129 120.200 0.059 0.000 2.290 11 E HA 0.219 4.568 4.350 -0.001 0.000 0.197 11 E C 1.374 177.984 176.600 0.016 0.000 0.948 11 E CA 0.565 57.007 56.400 0.070 0.000 0.895 11 E CB 0.584 30.319 29.700 0.058 0.000 0.865 11 E HN 0.183 nan 8.360 nan 0.000 0.486 12 G N 1.472 110.249 108.800 -0.038 0.000 2.782 12 G HA2 -0.205 3.755 3.960 -0.001 0.000 0.228 12 G HA3 -0.205 3.755 3.960 -0.001 0.000 0.228 12 G C -1.014 173.827 174.900 -0.097 0.000 1.372 12 G CA -0.125 44.933 45.100 -0.070 0.000 0.862 12 G HN 0.170 nan 8.290 nan 0.000 0.547 13 L N 0.195 121.357 121.223 -0.101 0.000 2.438 13 L HA 0.873 5.212 4.340 -0.001 0.000 0.270 13 L C -0.172 176.647 176.870 -0.086 0.000 0.972 13 L CA -0.768 54.024 54.840 -0.080 0.000 0.831 13 L CB 1.694 43.712 42.059 -0.068 0.000 1.273 13 L HN 0.793 nan 8.230 nan 0.000 0.405 14 R N 5.938 126.412 120.500 -0.044 0.000 2.538 14 R HA 0.444 4.783 4.340 -0.001 0.000 0.292 14 R C -0.224 176.126 176.300 0.083 0.000 1.008 14 R CA -0.627 55.450 56.100 -0.038 0.000 0.896 14 R CB 1.815 31.982 30.300 -0.222 0.000 1.187 14 R HN 0.742 nan 8.270 nan 0.000 0.440 15 L N 1.014 122.271 121.223 0.056 0.000 2.592 15 L HA 0.203 4.542 4.340 -0.001 0.000 0.227 15 L C 0.457 177.377 176.870 0.084 0.000 1.127 15 L CA 0.420 55.299 54.840 0.066 0.000 0.884 15 L CB -0.119 41.961 42.059 0.034 0.000 1.065 15 L HN 0.304 nan 8.230 nan 0.000 0.457 16 K N 0.627 121.099 120.400 0.119 0.000 2.316 16 K HA 0.462 4.781 4.320 -0.001 0.000 0.251 16 K C -0.306 176.420 176.600 0.210 0.000 0.934 16 K CA -0.593 55.768 56.287 0.124 0.000 0.802 16 K CB 1.587 34.141 32.500 0.090 0.000 1.171 16 K HN -0.138 nan 8.250 nan 0.000 0.426 17 I N 5.160 125.816 120.570 0.143 0.000 2.845 17 I HA -0.046 4.123 4.170 -0.001 0.000 0.296 17 I C -0.144 176.126 176.117 0.254 0.000 1.216 17 I CA 0.664 62.045 61.300 0.135 0.000 1.438 17 I CB -0.134 37.873 38.000 0.011 0.000 1.342 17 I HN 0.657 nan 8.210 nan 0.000 0.577 18 Y N 4.316 124.724 120.300 0.179 0.000 2.689 18 Y HA 0.620 5.169 4.550 -0.002 0.000 0.333 18 Y C -1.293 174.729 175.900 0.203 0.000 1.190 18 Y CA -1.544 56.658 58.100 0.170 0.000 1.063 18 Y CB 0.990 39.508 38.460 0.097 0.000 1.294 18 Y HN 0.261 nan 8.280 nan 0.000 0.466 19 K N 1.669 122.190 120.400 0.202 0.000 2.159 19 K HA 0.244 4.563 4.320 -0.001 0.000 0.266 19 K C -1.217 175.442 176.600 0.099 0.000 0.975 19 K CA -0.782 55.508 56.287 0.004 0.000 0.865 19 K CB 1.415 33.868 32.500 -0.078 0.000 1.087 19 K HN 0.710 nan 8.250 nan 0.000 0.446 20 D N 0.491 120.876 120.400 -0.024 0.000 2.335 20 D HA -0.060 4.580 4.640 -0.001 0.000 0.236 20 D C 1.021 177.332 176.300 0.019 0.000 1.297 20 D CA 0.753 54.776 54.000 0.038 0.000 0.906 20 D CB 0.636 41.410 40.800 -0.044 0.000 1.164 20 D HN 0.395 nan 8.370 nan 0.000 0.469 21 T N -0.055 114.521 114.554 0.037 0.000 2.915 21 T HA -0.125 4.225 4.350 -0.001 0.000 0.269 21 T C 1.363 176.017 174.700 -0.078 0.000 1.071 21 T CA 0.983 63.086 62.100 0.004 0.000 1.132 21 T CB -0.103 68.783 68.868 0.030 0.000 0.878 21 T HN 0.361 nan 8.240 nan 0.000 0.479 22 E N -0.230 119.878 120.200 -0.153 0.000 2.481 22 E HA 0.196 4.545 4.350 -0.001 0.000 0.195 22 E C 1.500 177.736 176.600 -0.607 0.000 1.047 22 E CA 0.230 56.411 56.400 -0.365 0.000 0.867 22 E CB 0.046 29.533 29.700 -0.354 0.000 0.858 22 E HN 0.519 nan 8.360 nan 0.000 0.513 23 G N 0.227 108.774 108.800 -0.422 0.000 2.157 23 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.239 23 G HA3 -0.285 3.674 3.960 -0.001 0.000 0.239 23 G C -0.188 174.454 174.900 -0.430 0.000 0.982 23 G CA -0.004 44.862 45.100 -0.390 0.000 0.650 23 G HN 0.286 nan 8.290 nan 0.000 0.527 24 Y N -0.528 119.661 120.300 -0.184 0.000 2.320 24 Y HA 0.560 5.110 4.550 -0.002 0.000 0.324 24 Y C 0.986 176.746 175.900 -0.233 0.000 1.190 24 Y CA -1.296 56.673 58.100 -0.219 0.000 1.215 24 Y CB 0.738 39.129 38.460 -0.115 0.000 1.221 24 Y HN 0.149 nan 8.280 nan 0.000 0.486 25 Y N 1.811 122.167 120.300 0.093 0.000 2.569 25 Y HA 0.133 4.682 4.550 -0.002 0.000 0.332 25 Y C 0.384 176.199 175.900 -0.142 0.000 1.120 25 Y CA 0.219 58.291 58.100 -0.047 0.000 1.416 25 Y CB 0.359 38.811 38.460 -0.014 0.000 1.210 25 Y HN 0.552 nan 8.280 nan 0.000 0.528 26 T N 4.794 119.249 114.554 -0.164 0.000 2.865 26 T HA 0.671 5.020 4.350 -0.001 0.000 0.294 26 T C -1.223 173.248 174.700 -0.380 0.000 1.119 26 T CA -0.739 61.147 62.100 -0.356 0.000 1.007 26 T CB 2.187 70.659 68.868 -0.660 0.000 1.225 26 T HN 0.522 nan 8.240 nan 0.000 0.515 27 I N -0.553 119.974 120.570 -0.072 0.000 3.093 27 I HA 0.563 4.732 4.170 -0.001 0.000 0.308 27 I C 0.593 176.886 176.117 0.293 0.000 1.303 27 I CA 0.256 61.661 61.300 0.176 0.000 0.975 27 I CB 1.644 39.725 38.000 0.134 0.000 1.286 27 I HN 0.915 nan 8.210 nan 0.000 0.459 28 G N 4.319 113.285 108.800 0.277 0.000 2.556 28 G HA2 -0.292 3.668 3.960 -0.001 0.000 0.283 28 G HA3 -0.292 3.668 3.960 -0.001 0.000 0.283 28 G C -0.113 174.878 174.900 0.151 0.000 1.177 28 G CA 0.385 45.588 45.100 0.171 0.000 0.978 28 G HN 0.714 nan 8.290 nan 0.000 0.554 29 I N 2.672 123.279 120.570 0.062 0.000 2.234 29 I HA 0.479 4.649 4.170 -0.001 0.000 0.287 29 I C 1.437 177.662 176.117 0.181 0.000 1.131 29 I CA 0.942 62.188 61.300 -0.091 0.000 1.335 29 I CB 0.230 37.796 38.000 -0.723 0.000 1.511 29 I HN 1.788 nan 8.210 nan 0.000 0.588 30 G N 2.610 111.593 108.800 0.304 0.000 2.179 30 G HA2 -0.357 3.602 3.960 -0.001 0.000 0.257 30 G HA3 -0.357 3.602 3.960 -0.001 0.000 0.257 30 G C 0.245 175.296 174.900 0.251 0.000 1.010 30 G CA 0.014 45.336 45.100 0.371 0.000 0.736 30 G HN 0.719 nan 8.290 nan 0.000 0.513 31 H N -0.207 118.952 119.070 0.148 0.000 3.067 31 H HA 0.501 5.056 4.556 -0.001 0.000 0.265 31 H C 0.786 176.109 175.328 -0.010 0.000 1.234 31 H CA -0.680 55.400 56.048 0.053 0.000 1.452 31 H CB 0.180 29.993 29.762 0.085 0.000 1.527 31 H HN 0.390 nan 8.280 nan 0.000 0.486 32 L N 5.454 126.452 121.223 -0.375 0.000 2.513 32 L HA 0.029 4.368 4.340 -0.001 0.000 0.272 32 L C -0.078 176.600 176.870 -0.320 0.000 1.187 32 L CA 0.489 55.163 54.840 -0.277 0.000 0.895 32 L CB 0.306 42.220 42.059 -0.242 0.000 1.147 32 L HN 0.831 nan 8.230 nan 0.000 0.483 33 L N 3.129 124.287 121.223 -0.108 0.000 2.200 33 L HA 0.251 4.590 4.340 -0.001 0.000 0.200 33 L C 0.869 177.713 176.870 -0.043 0.000 1.072 33 L CA 0.766 55.589 54.840 -0.028 0.000 0.787 33 L CB -0.084 42.006 42.059 0.052 0.000 0.957 33 L HN 0.793 nan 8.230 nan 0.000 0.459 34 T N -1.933 112.604 114.554 -0.028 0.000 2.886 34 T HA 0.224 4.573 4.350 -0.001 0.000 0.330 34 T C -0.319 174.307 174.700 -0.123 0.000 1.488 34 T CA -0.643 61.424 62.100 -0.055 0.000 1.054 34 T CB 1.635 70.514 68.868 0.019 0.000 1.348 34 T HN -0.026 nan 8.240 nan 0.000 0.489 35 K N 1.069 121.317 120.400 -0.253 0.000 2.393 35 K HA 0.195 4.514 4.320 -0.001 0.000 0.193 35 K C 0.915 177.454 176.600 -0.102 0.000 1.026 35 K CA -0.077 55.908 56.287 -0.503 0.000 1.064 35 K CB 0.357 32.431 32.500 -0.711 0.000 0.833 35 K HN 0.484 nan 8.250 nan 0.000 0.521 36 S N 1.767 117.466 115.700 -0.002 0.000 2.562 36 S HA 0.090 4.560 4.470 -0.001 0.000 0.281 36 S C -1.809 172.889 174.600 0.164 0.000 1.333 36 S CA -1.294 56.950 58.200 0.074 0.000 1.052 36 S CB 0.741 63.978 63.200 0.062 0.000 0.884 36 S HN -0.061 nan 8.310 nan 0.000 0.506 37 P HA 0.102 nan 4.420 nan 0.000 0.241 37 P C -0.386 177.084 177.300 0.284 0.000 1.191 37 P CA 0.232 63.429 63.100 0.161 0.000 0.771 37 P CB -0.124 31.631 31.700 0.092 0.000 0.929 38 S N 0.610 116.448 115.700 0.230 0.000 2.475 38 S HA 0.208 4.677 4.470 -0.001 0.000 0.281 38 S C 1.102 175.745 174.600 0.071 0.000 1.198 38 S CA -0.703 57.595 58.200 0.163 0.000 1.063 38 S CB 1.023 64.263 63.200 0.067 0.000 0.972 38 S HN -0.046 nan 8.310 nan 0.000 0.486 39 L N 2.440 123.631 121.223 -0.053 0.000 2.191 39 L HA -0.160 4.179 4.340 -0.001 0.000 0.212 39 L C 1.515 178.230 176.870 -0.258 0.000 1.103 39 L CA 1.360 55.933 54.840 -0.446 0.000 0.769 39 L CB -0.425 41.490 42.059 -0.241 0.000 0.908 39 L HN 0.683 nan 8.230 nan 0.000 0.438 40 N N 0.241 118.876 118.700 -0.108 0.000 2.216 40 N HA -0.107 4.632 4.740 -0.001 0.000 0.183 40 N C 1.824 177.294 175.510 -0.066 0.000 1.017 40 N CA 1.356 54.361 53.050 -0.075 0.000 0.861 40 N CB -0.060 38.406 38.487 -0.035 0.000 0.986 40 N HN 0.355 nan 8.380 nan 0.000 0.428 41 A N 1.113 123.908 122.820 -0.042 0.000 1.972 41 A HA 0.038 4.358 4.320 -0.001 0.000 0.219 41 A C 2.350 179.910 177.584 -0.040 0.000 1.169 41 A CA 1.735 53.759 52.037 -0.021 0.000 0.635 41 A CB -0.556 18.451 19.000 0.012 0.000 0.810 41 A HN 0.317 nan 8.150 nan 0.000 0.446 42 A N -0.425 122.337 122.820 -0.096 0.000 1.930 42 A HA -0.081 4.238 4.320 -0.001 0.000 0.217 42 A C 2.062 179.583 177.584 -0.106 0.000 1.175 42 A CA 1.945 53.911 52.037 -0.118 0.000 0.627 42 A CB -0.334 18.472 19.000 -0.324 0.000 0.815 42 A HN 0.425 nan 8.150 nan 0.000 0.443 43 K N -0.109 120.212 120.400 -0.132 0.000 2.097 43 K HA -0.088 4.231 4.320 -0.001 0.000 0.206 43 K C 2.411 178.984 176.600 -0.045 0.000 1.049 43 K CA 1.365 57.601 56.287 -0.085 0.000 0.933 43 K CB -0.219 32.231 32.500 -0.083 0.000 0.717 43 K HN 0.485 nan 8.250 nan 0.000 0.442 44 S N 0.422 116.098 115.700 -0.040 0.000 2.368 44 S HA -0.126 4.343 4.470 -0.001 0.000 0.224 44 S C 1.747 176.341 174.600 -0.010 0.000 1.029 44 S CA 1.001 59.188 58.200 -0.022 0.000 0.988 44 S CB -0.170 63.019 63.200 -0.020 0.000 0.838 44 S HN 0.188 nan 8.310 nan 0.000 0.462 45 E N 0.997 121.192 120.200 -0.007 0.000 2.077 45 E HA -0.105 4.244 4.350 -0.001 0.000 0.193 45 E C 2.074 178.688 176.600 0.023 0.000 0.989 45 E CA 0.980 57.386 56.400 0.011 0.000 0.800 45 E CB -0.683 29.027 29.700 0.016 0.000 0.746 45 E HN 0.520 nan 8.360 nan 0.000 0.452 46 L N 1.838 123.069 121.223 0.013 0.000 1.989 46 L HA -0.190 4.149 4.340 -0.001 0.000 0.211 46 L C 1.568 178.440 176.870 0.002 0.000 1.071 46 L CA 2.014 56.863 54.840 0.015 0.000 0.749 46 L CB -0.534 41.528 42.059 0.004 0.000 0.890 46 L HN -0.086 nan 8.230 nan 0.000 0.431 47 D N -0.429 119.968 120.400 -0.004 0.000 2.144 47 D HA -0.220 4.420 4.640 -0.001 0.000 0.199 47 D C 2.135 178.434 176.300 -0.003 0.000 0.984 47 D CA 1.364 55.361 54.000 -0.005 0.000 0.834 47 D CB -0.096 40.699 40.800 -0.008 0.000 0.955 47 D HN 0.437 nan 8.370 nan 0.000 0.465 48 K N 0.628 121.028 120.400 0.001 0.000 2.026 48 K HA -0.088 4.231 4.320 -0.001 0.000 0.208 48 K C 1.982 178.585 176.600 0.005 0.000 1.048 48 K CA 1.344 57.633 56.287 0.004 0.000 0.929 48 K CB -0.050 32.455 32.500 0.008 0.000 0.713 48 K HN 0.026 nan 8.250 nan 0.000 0.439 49 A N 0.956 123.781 122.820 0.008 0.000 1.933 49 A HA -0.096 4.223 4.320 -0.001 0.000 0.218 49 A C 1.944 179.512 177.584 -0.027 0.000 1.175 49 A CA 1.243 53.277 52.037 -0.005 0.000 0.628 49 A CB -0.296 18.704 19.000 0.000 0.000 0.814 49 A HN 0.323 nan 8.150 nan 0.000 0.444 50 I N -1.713 118.844 120.570 -0.023 0.000 3.035 50 I HA 0.142 4.311 4.170 -0.001 0.000 0.271 50 I C 1.731 177.841 176.117 -0.012 0.000 1.190 50 I CA 1.258 62.545 61.300 -0.022 0.000 1.472 50 I CB -1.349 36.640 38.000 -0.018 0.000 1.116 50 I HN 0.519 nan 8.210 nan 0.000 0.443 51 G N 2.931 111.726 108.800 -0.008 0.000 2.171 51 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.238 51 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.238 51 G C 0.334 175.232 174.900 -0.004 0.000 1.039 51 G CA 0.503 45.600 45.100 -0.005 0.000 0.759 51 G HN 0.616 nan 8.290 nan 0.000 0.501 52 R N -2.198 118.299 120.500 -0.005 0.000 2.747 52 R HA 0.555 4.894 4.340 -0.001 0.000 0.272 52 R C -1.233 175.065 176.300 -0.005 0.000 1.032 52 R CA -1.032 55.066 56.100 -0.004 0.000 0.896 52 R CB 0.252 30.550 30.300 -0.004 0.000 1.253 52 R HN 0.005 nan 8.270 nan 0.000 0.461 53 N N -0.077 118.621 118.700 -0.004 0.000 2.415 53 N HA 0.238 4.977 4.740 -0.001 0.000 0.246 53 N C -0.286 175.221 175.510 -0.005 0.000 1.078 53 N CA -0.378 52.668 53.050 -0.005 0.000 0.942 53 N CB 0.903 39.387 38.487 -0.005 0.000 1.140 53 N HN 0.545 nan 8.380 nan 0.000 0.501 54 C N 1.252 120.549 119.300 -0.006 0.000 2.558 54 C HA 0.262 4.721 4.460 -0.001 0.000 0.288 54 C C 1.102 176.089 174.990 -0.004 0.000 1.338 54 C CA -0.373 58.642 59.018 -0.003 0.000 1.760 54 C CB -1.308 26.431 27.740 -0.002 0.000 2.159 54 C HN 0.962 nan 8.230 nan 0.000 0.518 55 N N 0.041 118.735 118.700 -0.010 0.000 2.754 55 N HA -0.108 4.631 4.740 -0.001 0.000 0.248 55 N C 0.671 176.174 175.510 -0.012 0.000 1.093 55 N CA 1.409 54.452 53.050 -0.012 0.000 0.699 55 N CB -1.352 37.130 38.487 -0.007 0.000 1.016 55 N HN 1.021 nan 8.380 nan 0.000 0.552 56 G N -2.442 106.349 108.800 -0.015 0.000 2.162 56 G HA2 -0.158 3.801 3.960 -0.001 0.000 0.260 56 G HA3 -0.158 3.801 3.960 -0.001 0.000 0.260 56 G C 0.080 174.988 174.900 0.014 0.000 0.976 56 G CA 0.685 45.778 45.100 -0.011 0.000 0.655 56 G HN 1.397 nan 8.290 nan 0.000 0.533 57 V N 1.491 121.413 119.914 0.014 0.000 2.709 57 V HA 0.831 4.950 4.120 -0.001 0.000 0.308 57 V C 0.034 176.140 176.094 0.020 0.000 1.062 57 V CA -0.488 61.826 62.300 0.023 0.000 0.901 57 V CB 1.769 33.604 31.823 0.020 0.000 1.003 57 V HN 0.920 nan 8.190 nan 0.000 0.425 58 I N 3.055 123.642 120.570 0.028 0.000 3.067 58 I HA 0.858 5.027 4.170 -0.001 0.000 0.312 58 I C 0.158 176.288 176.117 0.021 0.000 1.073 58 I CA -0.544 60.769 61.300 0.022 0.000 1.016 58 I CB 2.410 40.424 38.000 0.023 0.000 1.227 58 I HN 0.683 nan 8.210 nan 0.000 0.456 59 T N -0.875 113.689 114.554 0.016 0.000 2.881 59 T HA 0.311 4.660 4.350 -0.001 0.000 0.278 59 T C 0.754 175.465 174.700 0.018 0.000 0.982 59 T CA -0.564 61.545 62.100 0.014 0.000 0.989 59 T CB 1.759 70.633 68.868 0.009 0.000 1.058 59 T HN 0.872 nan 8.240 nan 0.000 0.529 60 K N 0.189 120.598 120.400 0.015 0.000 2.103 60 K HA -0.187 4.132 4.320 -0.001 0.000 0.207 60 K C 1.702 178.317 176.600 0.025 0.000 1.048 60 K CA 1.892 58.190 56.287 0.017 0.000 0.930 60 K CB -0.405 32.101 32.500 0.011 0.000 0.716 60 K HN 0.745 nan 8.250 nan 0.000 0.444 61 D N 0.136 120.547 120.400 0.019 0.000 2.104 61 D HA -0.148 4.491 4.640 -0.001 0.000 0.194 61 D C 1.590 177.905 176.300 0.026 0.000 0.994 61 D CA 1.435 55.446 54.000 0.019 0.000 0.830 61 D CB 0.219 41.025 40.800 0.010 0.000 0.959 61 D HN 0.289 nan 8.370 nan 0.000 0.452 62 E N -0.208 120.004 120.200 0.021 0.000 2.106 62 E HA -0.125 4.224 4.350 -0.001 0.000 0.192 62 E C 2.090 178.708 176.600 0.029 0.000 0.984 62 E CA 0.777 57.187 56.400 0.016 0.000 0.806 62 E CB -0.072 29.632 29.700 0.007 0.000 0.750 62 E HN 0.270 nan 8.360 nan 0.000 0.458 63 A N 1.520 124.365 122.820 0.042 0.000 1.908 63 A HA -0.253 4.066 4.320 -0.001 0.000 0.218 63 A C 1.889 179.547 177.584 0.123 0.000 1.181 63 A CA 1.587 53.663 52.037 0.065 0.000 0.627 63 A CB -0.425 18.605 19.000 0.049 0.000 0.818 63 A HN 0.173 nan 8.150 nan 0.000 0.445 64 E N -0.639 119.635 120.200 0.124 0.000 2.208 64 E HA -0.144 4.205 4.350 -0.001 0.000 0.193 64 E C 2.011 178.723 176.600 0.187 0.000 0.988 64 E CA 1.005 57.526 56.400 0.201 0.000 0.828 64 E CB -0.073 29.703 29.700 0.127 0.000 0.763 64 E HN 0.673 nan 8.360 nan 0.000 0.478 65 K N 1.226 121.692 120.400 0.109 0.000 2.025 65 K HA -0.106 4.213 4.320 -0.001 0.000 0.207 65 K C 2.090 178.751 176.600 0.103 0.000 1.049 65 K CA 0.748 57.083 56.287 0.079 0.000 0.933 65 K CB 0.025 32.546 32.500 0.035 0.000 0.714 65 K HN 0.088 nan 8.250 nan 0.000 0.438 66 L N 0.271 121.545 121.223 0.085 0.000 2.083 66 L HA -0.159 4.180 4.340 -0.001 0.000 0.209 66 L C 2.421 179.452 176.870 0.269 0.000 1.083 66 L CA 1.270 56.140 54.840 0.049 0.000 0.752 66 L CB -0.447 41.526 42.059 -0.144 0.000 0.899 66 L HN 0.243 nan 8.230 nan 0.000 0.433 67 F N 1.068 121.119 119.950 0.168 0.000 2.102 67 F HA -0.266 4.261 4.527 -0.001 0.000 0.298 67 F C 2.250 178.248 175.800 0.331 0.000 1.105 67 F CA 1.695 59.864 58.000 0.283 0.000 1.239 67 F CB -0.067 39.088 39.000 0.259 0.000 0.991 67 F HN 0.144 nan 8.300 nan 0.000 0.474 68 N N -0.205 118.670 118.700 0.291 0.000 2.149 68 N HA -0.243 4.497 4.740 -0.001 0.000 0.188 68 N C 1.637 177.248 175.510 0.168 0.000 1.019 68 N CA 1.503 54.679 53.050 0.211 0.000 0.857 68 N CB -0.161 38.382 38.487 0.093 0.000 0.997 68 N HN 0.473 nan 8.380 nan 0.000 0.426 69 Q N 0.348 120.242 119.800 0.156 0.000 2.079 69 Q HA -0.127 4.212 4.340 -0.001 0.000 0.200 69 Q C 1.046 177.130 176.000 0.140 0.000 0.974 69 Q CA 1.055 56.930 55.803 0.121 0.000 0.840 69 Q CB 0.111 28.906 28.738 0.095 0.000 0.898 69 Q HN 0.396 nan 8.270 nan 0.000 0.430 70 D N -0.055 120.481 120.400 0.226 0.000 2.144 70 D HA -0.107 4.532 4.640 -0.001 0.000 0.200 70 D C 1.982 178.426 176.300 0.241 0.000 0.978 70 D CA 0.826 54.970 54.000 0.241 0.000 0.833 70 D CB -0.128 40.871 40.800 0.332 0.000 0.961 70 D HN 0.049 nan 8.370 nan 0.000 0.470 71 V N 1.081 121.105 119.914 0.183 0.000 2.307 71 V HA -0.243 3.876 4.120 -0.001 0.000 0.245 71 V C 2.164 178.249 176.094 -0.014 0.000 1.045 71 V CA 1.908 64.191 62.300 -0.029 0.000 1.024 71 V CB -0.536 30.953 31.823 -0.557 0.000 0.651 71 V HN 0.092 nan 8.190 nan 0.000 0.449 72 D N 0.303 120.719 120.400 0.027 0.000 2.116 72 D HA -0.213 4.426 4.640 -0.001 0.000 0.193 72 D C 2.090 178.397 176.300 0.011 0.000 0.998 72 D CA 1.799 55.815 54.000 0.027 0.000 0.836 72 D CB -0.185 40.646 40.800 0.052 0.000 0.951 72 D HN 0.384 nan 8.370 nan 0.000 0.449 73 A N 0.238 123.074 122.820 0.026 0.000 1.933 73 A HA 0.050 4.369 4.320 -0.001 0.000 0.218 73 A C 2.347 179.923 177.584 -0.013 0.000 1.175 73 A CA 2.114 54.155 52.037 0.006 0.000 0.628 73 A CB -1.041 17.966 19.000 0.013 0.000 0.814 73 A HN 0.347 nan 8.150 nan 0.000 0.444 74 A N -0.377 122.448 122.820 0.008 0.000 1.858 74 A HA -0.037 4.282 4.320 -0.001 0.000 0.216 74 A C 2.235 179.787 177.584 -0.053 0.000 1.190 74 A CA 1.900 53.938 52.037 0.001 0.000 0.617 74 A CB -1.105 17.945 19.000 0.084 0.000 0.827 74 A HN 0.421 nan 8.150 nan 0.000 0.443 75 V N -0.000 119.872 119.914 -0.069 0.000 2.287 75 V HA -0.321 3.798 4.120 -0.001 0.000 0.248 75 V C 2.663 178.651 176.094 -0.177 0.000 1.053 75 V CA 2.457 64.667 62.300 -0.149 0.000 1.027 75 V CB -0.880 30.878 31.823 -0.108 0.000 0.646 75 V HN 0.529 nan 8.190 nan 0.000 0.447 76 R N 0.001 120.440 120.500 -0.102 0.000 2.081 76 R HA -0.101 4.238 4.340 -0.001 0.000 0.235 76 R C 2.473 178.721 176.300 -0.086 0.000 1.131 76 R CA 1.453 57.502 56.100 -0.084 0.000 0.960 76 R CB -0.803 29.469 30.300 -0.047 0.000 0.856 76 R HN 0.611 nan 8.270 nan 0.000 0.436 77 G N 0.850 109.604 108.800 -0.077 0.000 2.408 77 G HA2 -0.213 3.746 3.960 -0.001 0.000 0.217 77 G HA3 -0.213 3.746 3.960 -0.001 0.000 0.217 77 G C 1.428 176.276 174.900 -0.088 0.000 1.150 77 G CA 0.409 45.468 45.100 -0.069 0.000 0.776 77 G HN 0.157 nan 8.290 nan 0.000 0.542 78 I N 0.542 121.034 120.570 -0.131 0.000 2.163 78 I HA -0.199 3.970 4.170 -0.001 0.000 0.243 78 I C 2.658 178.678 176.117 -0.162 0.000 1.085 78 I CA 0.956 62.158 61.300 -0.162 0.000 1.347 78 I CB -0.160 37.659 38.000 -0.301 0.000 1.044 78 I HN 0.136 nan 8.210 nan 0.000 0.408 79 L N -0.203 120.898 121.223 -0.203 0.000 2.191 79 L HA -0.185 4.154 4.340 -0.001 0.000 0.212 79 L C 2.459 179.284 176.870 -0.075 0.000 1.103 79 L CA 1.239 55.991 54.840 -0.147 0.000 0.769 79 L CB -0.568 41.403 42.059 -0.147 0.000 0.908 79 L HN 0.193 nan 8.230 nan 0.000 0.438 80 R N -0.671 119.790 120.500 -0.065 0.000 2.280 80 R HA 0.059 4.398 4.340 -0.001 0.000 0.195 80 R C 0.719 177.000 176.300 -0.031 0.000 0.935 80 R CA -0.128 55.948 56.100 -0.040 0.000 1.033 80 R CB 0.031 30.309 30.300 -0.037 0.000 0.964 80 R HN 0.250 nan 8.270 nan 0.000 0.489 81 N N 0.736 119.414 118.700 -0.036 0.000 2.422 81 N HA 0.070 4.809 4.740 -0.001 0.000 0.264 81 N C 0.418 175.922 175.510 -0.010 0.000 1.063 81 N CA 0.081 53.118 53.050 -0.022 0.000 0.959 81 N CB 1.719 40.190 38.487 -0.026 0.000 1.087 81 N HN 0.037 nan 8.380 nan 0.000 0.483 82 A N 4.271 127.089 122.820 -0.004 0.000 2.019 82 A HA -0.119 4.200 4.320 -0.001 0.000 0.219 82 A C 1.892 179.481 177.584 0.008 0.000 1.164 82 A CA 1.414 53.452 52.037 0.002 0.000 0.644 82 A CB 0.030 19.032 19.000 0.002 0.000 0.805 82 A HN 0.717 nan 8.150 nan 0.000 0.449 83 K N -0.819 119.587 120.400 0.008 0.000 2.242 83 K HA 0.302 4.621 4.320 -0.001 0.000 0.200 83 K C 1.618 178.232 176.600 0.023 0.000 1.050 83 K CA 0.408 56.703 56.287 0.015 0.000 0.981 83 K CB -0.037 32.472 32.500 0.015 0.000 0.795 83 K HN 0.445 nan 8.250 nan 0.000 0.477 84 L N 0.451 121.686 121.223 0.019 0.000 2.127 84 L HA 0.014 4.353 4.340 -0.001 0.000 0.203 84 L C 2.359 179.269 176.870 0.067 0.000 1.080 84 L CA 0.743 55.604 54.840 0.035 0.000 0.768 84 L CB -0.325 41.739 42.059 0.009 0.000 0.924 84 L HN 0.091 nan 8.230 nan 0.000 0.444 85 K N 0.737 121.160 120.400 0.038 0.000 2.034 85 K HA -0.211 4.108 4.320 -0.001 0.000 0.214 85 K C -0.494 176.173 176.600 0.110 0.000 1.051 85 K CA 2.074 58.396 56.287 0.058 0.000 0.931 85 K CB -0.935 31.578 32.500 0.020 0.000 0.715 85 K HN 0.185 nan 8.250 nan 0.000 0.446 86 P HA -0.106 nan 4.420 nan 0.000 0.218 86 P C 1.559 178.907 177.300 0.081 0.000 1.149 86 P CA 1.002 64.143 63.100 0.068 0.000 0.817 86 P CB -0.034 31.690 31.700 0.039 0.000 0.785 87 V N -1.089 118.880 119.914 0.091 0.000 2.270 87 V HA -0.250 3.869 4.120 -0.001 0.000 0.245 87 V C 2.490 178.663 176.094 0.130 0.000 1.043 87 V CA 1.629 63.984 62.300 0.091 0.000 1.014 87 V CB -1.608 30.260 31.823 0.074 0.000 0.645 87 V HN -0.023 nan 8.190 nan 0.000 0.447 88 Y N 1.515 121.843 120.300 0.047 0.000 2.114 88 Y HA -0.301 4.248 4.550 -0.003 0.000 0.282 88 Y C 2.431 178.361 175.900 0.051 0.000 1.165 88 Y CA 2.225 60.357 58.100 0.053 0.000 1.148 88 Y CB -0.273 38.208 38.460 0.036 0.000 0.972 88 Y HN 0.296 nan 8.280 nan 0.000 0.504 89 D N -0.873 119.652 120.400 0.210 0.000 2.178 89 D HA -0.160 4.479 4.640 -0.001 0.000 0.201 89 D C 2.383 178.705 176.300 0.038 0.000 0.980 89 D CA 1.560 55.631 54.000 0.119 0.000 0.842 89 D CB -0.416 40.457 40.800 0.121 0.000 0.948 89 D HN 0.496 nan 8.370 nan 0.000 0.472 90 S N -0.547 115.179 115.700 0.043 0.000 2.489 90 S HA -0.001 4.468 4.470 -0.001 0.000 0.228 90 S C 1.037 175.666 174.600 0.048 0.000 0.995 90 S CA -0.025 58.201 58.200 0.043 0.000 0.934 90 S CB -0.160 63.069 63.200 0.048 0.000 0.771 90 S HN 0.092 nan 8.310 nan 0.000 0.522 91 L N 3.029 124.253 121.223 0.003 0.000 2.379 91 L HA 0.399 4.738 4.340 -0.001 0.000 0.269 91 L C 0.541 177.362 176.870 -0.082 0.000 1.084 91 L CA -0.946 53.895 54.840 0.001 0.000 0.802 91 L CB 0.582 42.622 42.059 -0.031 0.000 1.175 91 L HN 0.367 nan 8.230 nan 0.000 0.448 92 D N 1.285 121.644 120.400 -0.068 0.000 2.398 92 D HA 0.125 4.764 4.640 -0.001 0.000 0.247 92 D C 0.819 177.030 176.300 -0.148 0.000 1.227 92 D CA -0.113 53.828 54.000 -0.097 0.000 0.980 92 D CB 1.407 42.151 40.800 -0.092 0.000 1.106 92 D HN 0.562 nan 8.370 nan 0.000 0.493 93 A N 0.759 123.509 122.820 -0.117 0.000 1.873 93 A HA -0.170 4.149 4.320 -0.001 0.000 0.218 93 A C 2.439 179.941 177.584 -0.136 0.000 1.193 93 A CA 2.171 54.148 52.037 -0.099 0.000 0.629 93 A CB -1.134 17.853 19.000 -0.023 0.000 0.826 93 A HN 0.454 nan 8.150 nan 0.000 0.447 94 V N -0.003 119.782 119.914 -0.215 0.000 2.287 94 V HA -0.299 3.820 4.120 -0.001 0.000 0.248 94 V C 2.650 178.474 176.094 -0.449 0.000 1.053 94 V CA 2.386 64.421 62.300 -0.443 0.000 1.027 94 V CB -0.861 30.565 31.823 -0.661 0.000 0.646 94 V HN 0.543 nan 8.190 nan 0.000 0.447 95 R N -0.439 119.862 120.500 -0.332 0.000 2.115 95 R HA -0.088 4.251 4.340 -0.001 0.000 0.230 95 R C 2.500 178.723 176.300 -0.127 0.000 1.111 95 R CA 1.104 57.072 56.100 -0.220 0.000 0.976 95 R CB -0.319 29.932 30.300 -0.081 0.000 0.870 95 R HN 0.485 nan 8.270 nan 0.000 0.445 96 R N -0.069 120.324 120.500 -0.179 0.000 2.096 96 R HA -0.097 4.242 4.340 -0.001 0.000 0.235 96 R C 2.365 178.641 176.300 -0.040 0.000 1.127 96 R CA 1.408 57.387 56.100 -0.201 0.000 0.968 96 R CB -0.386 29.640 30.300 -0.456 0.000 0.861 96 R HN 0.246 nan 8.270 nan 0.000 0.440 97 C N 0.063 119.310 119.300 -0.088 0.000 2.413 97 C HA -0.090 4.370 4.460 -0.001 0.000 0.277 97 C C 2.905 177.821 174.990 -0.124 0.000 1.265 97 C CA 0.804 59.796 59.018 -0.044 0.000 1.752 97 C CB -0.955 26.828 27.740 0.070 0.000 1.998 97 C HN 0.593 nan 8.230 nan 0.000 0.489 98 A N -0.098 122.532 122.820 -0.316 0.000 1.933 98 A HA -0.128 4.192 4.320 -0.001 0.000 0.218 98 A C 2.034 179.450 177.584 -0.280 0.000 1.175 98 A CA 1.578 53.297 52.037 -0.530 0.000 0.628 98 A CB -0.536 17.640 19.000 -1.374 0.000 0.814 98 A HN 0.514 nan 8.150 nan 0.000 0.444 99 L N -0.154 121.070 121.223 0.000 0.000 2.072 99 L HA -0.019 4.320 4.340 -0.001 0.000 0.205 99 L C 2.207 179.144 176.870 0.110 0.000 1.079 99 L CA 1.474 56.446 54.840 0.219 0.000 0.752 99 L CB -0.359 41.898 42.059 0.330 0.000 0.906 99 L HN 0.421 nan 8.230 nan 0.000 0.436 100 I N -0.170 120.464 120.570 0.108 0.000 2.208 100 I HA -0.377 3.792 4.170 -0.001 0.000 0.245 100 I C 2.284 178.440 176.117 0.064 0.000 1.097 100 I CA 1.939 63.286 61.300 0.079 0.000 1.363 100 I CB -0.533 37.502 38.000 0.059 0.000 1.051 100 I HN 0.474 nan 8.210 nan 0.000 0.413 101 N N 0.807 119.522 118.700 0.025 0.000 2.069 101 N HA -0.226 4.514 4.740 -0.001 0.000 0.191 101 N C 2.043 177.616 175.510 0.105 0.000 1.031 101 N CA 1.550 54.633 53.050 0.054 0.000 0.852 101 N CB -0.040 38.469 38.487 0.037 0.000 1.018 101 N HN 0.180 nan 8.380 nan 0.000 0.423 102 M N -0.321 119.287 119.600 0.012 0.000 2.108 102 M HA -0.164 4.315 4.480 -0.001 0.000 0.261 102 M C 2.059 178.298 176.300 -0.101 0.000 1.066 102 M CA 1.145 56.362 55.300 -0.137 0.000 1.107 102 M CB -0.215 32.186 32.600 -0.332 0.000 1.356 102 M HN 0.085 nan 8.290 nan 0.000 0.406 103 V N -0.112 119.784 119.914 -0.031 0.000 2.343 103 V HA -0.267 3.852 4.120 -0.001 0.000 0.247 103 V C 2.130 178.251 176.094 0.046 0.000 1.051 103 V CA 1.881 64.170 62.300 -0.019 0.000 1.036 103 V CB -0.791 31.028 31.823 -0.006 0.000 0.654 103 V HN 0.362 nan 8.190 nan 0.000 0.451 104 F N 0.693 120.627 119.950 -0.027 0.000 2.095 104 F HA -0.274 4.251 4.527 -0.002 0.000 0.298 104 F C 2.621 178.438 175.800 0.028 0.000 1.104 104 F CA 2.488 60.496 58.000 0.013 0.000 1.232 104 F CB -0.204 38.822 39.000 0.044 0.000 0.987 104 F HN 0.135 nan 8.300 nan 0.000 0.475 105 Q N -0.077 119.881 119.800 0.263 0.000 2.123 105 Q HA -0.161 4.178 4.340 -0.001 0.000 0.199 105 Q C 1.938 177.978 176.000 0.066 0.000 0.966 105 Q CA 1.798 57.719 55.803 0.196 0.000 0.845 105 Q CB -0.062 28.829 28.738 0.255 0.000 0.907 105 Q HN 0.649 nan 8.270 nan 0.000 0.439 106 M N -2.631 116.964 119.600 -0.009 0.000 2.306 106 M HA 0.386 4.865 4.480 -0.001 0.000 0.292 106 M C 0.425 176.691 176.300 -0.057 0.000 1.018 106 M CA 0.567 55.845 55.300 -0.036 0.000 1.007 106 M CB 1.363 33.908 32.600 -0.091 0.000 1.510 106 M HN 0.078 nan 8.290 nan 0.000 0.537 107 G N 1.813 110.569 108.800 -0.074 0.000 2.755 107 G HA2 -0.192 3.767 3.960 -0.001 0.000 0.686 107 G HA3 -0.192 3.767 3.960 -0.001 0.000 0.686 107 G C -0.085 174.772 174.900 -0.072 0.000 1.427 107 G CA 0.035 45.089 45.100 -0.076 0.000 0.873 107 G HN 0.508 nan 8.290 nan 0.000 0.580 108 E N -0.302 119.862 120.200 -0.061 0.000 2.049 108 E HA -0.194 4.155 4.350 -0.001 0.000 0.198 108 E C 2.755 179.332 176.600 -0.040 0.000 1.007 108 E CA 2.208 58.577 56.400 -0.052 0.000 0.809 108 E CB -0.171 29.503 29.700 -0.043 0.000 0.749 108 E HN 0.650 nan 8.360 nan 0.000 0.450 109 T N -0.245 114.292 114.554 -0.028 0.000 2.652 109 T HA -0.157 4.192 4.350 -0.001 0.000 0.267 109 T C 1.741 176.448 174.700 0.012 0.000 1.039 109 T CA 1.319 63.415 62.100 -0.006 0.000 1.153 109 T CB -0.706 68.159 68.868 -0.005 0.000 0.863 109 T HN 0.393 nan 8.240 nan 0.000 0.428 110 G N 1.125 109.925 108.800 0.001 0.000 2.459 110 G HA2 -0.208 3.752 3.960 -0.001 0.000 0.217 110 G HA3 -0.208 3.752 3.960 -0.001 0.000 0.217 110 G C 1.715 176.619 174.900 0.007 0.000 1.183 110 G CA 1.165 46.284 45.100 0.032 0.000 0.776 110 G HN 0.449 nan 8.290 nan 0.000 0.552 111 V N 1.624 121.445 119.914 -0.155 0.000 2.358 111 V HA -0.085 4.034 4.120 -0.001 0.000 0.246 111 V C 3.303 179.356 176.094 -0.067 0.000 1.047 111 V CA 1.818 63.929 62.300 -0.315 0.000 1.035 111 V CB -0.919 30.712 31.823 -0.320 0.000 0.658 111 V HN 0.478 nan 8.190 nan 0.000 0.452 112 A N 0.686 123.504 122.820 -0.004 0.000 2.131 112 A HA -0.081 4.239 4.320 -0.001 0.000 0.220 112 A C 2.257 179.900 177.584 0.098 0.000 1.158 112 A CA 1.649 53.709 52.037 0.038 0.000 0.665 112 A CB -0.894 18.117 19.000 0.019 0.000 0.795 112 A HN 0.565 nan 8.150 nan 0.000 0.460 113 G N -1.930 106.970 108.800 0.167 0.000 2.650 113 G HA2 0.072 4.031 3.960 -0.001 0.000 0.214 113 G HA3 0.072 4.031 3.960 -0.001 0.000 0.214 113 G C 0.592 175.642 174.900 0.249 0.000 1.136 113 G CA -0.065 45.148 45.100 0.187 0.000 0.789 113 G HN 0.489 nan 8.290 nan 0.000 0.536 114 F N 2.172 122.110 119.950 -0.021 0.000 2.733 114 F HA 0.144 4.669 4.527 -0.003 0.000 0.344 114 F C 2.019 177.805 175.800 -0.023 0.000 1.179 114 F CA -0.656 57.333 58.000 -0.019 0.000 1.316 114 F CB -0.048 38.931 39.000 -0.035 0.000 1.577 114 F HN -0.035 nan 8.300 nan 0.000 0.591 115 T N -0.246 114.373 114.554 0.107 0.000 2.592 115 T HA -0.292 4.057 4.350 -0.001 0.000 0.267 115 T C 1.976 176.692 174.700 0.028 0.000 1.060 115 T CA 1.838 63.968 62.100 0.050 0.000 1.167 115 T CB -0.135 68.744 68.868 0.019 0.000 0.863 115 T HN 0.415 nan 8.240 nan 0.000 0.431 116 N N 0.940 119.645 118.700 0.008 0.000 2.120 116 N HA -0.038 4.701 4.740 -0.001 0.000 0.188 116 N C 2.211 177.719 175.510 -0.004 0.000 1.024 116 N CA 1.282 54.326 53.050 -0.010 0.000 0.852 116 N CB -0.508 37.962 38.487 -0.028 0.000 1.003 116 N HN 0.345 nan 8.380 nan 0.000 0.424 117 S N 1.420 117.139 115.700 0.031 0.000 2.402 117 S HA 0.046 4.515 4.470 -0.001 0.000 0.229 117 S C 2.196 176.787 174.600 -0.016 0.000 1.021 117 S CA 0.514 58.732 58.200 0.030 0.000 0.974 117 S CB -0.218 63.059 63.200 0.128 0.000 0.800 117 S HN 0.237 nan 8.310 nan 0.000 0.484 118 L N 0.959 122.190 121.223 0.014 0.000 2.046 118 L HA -0.064 4.275 4.340 -0.001 0.000 0.208 118 L C 2.933 179.779 176.870 -0.039 0.000 1.077 118 L CA 1.094 55.925 54.840 -0.016 0.000 0.747 118 L CB -0.451 41.619 42.059 0.018 0.000 0.896 118 L HN 0.225 nan 8.230 nan 0.000 0.432 119 R N 0.278 120.759 120.500 -0.033 0.000 2.083 119 R HA -0.161 4.178 4.340 -0.001 0.000 0.237 119 R C 2.253 178.499 176.300 -0.089 0.000 1.137 119 R CA 1.747 57.817 56.100 -0.050 0.000 0.951 119 R CB -0.287 29.989 30.300 -0.038 0.000 0.851 119 R HN 0.349 nan 8.270 nan 0.000 0.434 120 M N 0.270 119.812 119.600 -0.096 0.000 2.175 120 M HA -0.159 4.320 4.480 -0.001 0.000 0.264 120 M C 2.260 178.422 176.300 -0.229 0.000 1.063 120 M CA 1.390 56.601 55.300 -0.147 0.000 1.119 120 M CB -0.143 32.389 32.600 -0.113 0.000 1.377 120 M HN 0.113 nan 8.290 nan 0.000 0.415 121 L N -0.611 120.504 121.223 -0.179 0.000 2.056 121 L HA -0.204 4.135 4.340 -0.001 0.000 0.207 121 L C 2.622 179.377 176.870 -0.191 0.000 1.078 121 L CA 1.212 55.948 54.840 -0.173 0.000 0.749 121 L CB -0.661 41.328 42.059 -0.117 0.000 0.901 121 L HN 0.367 nan 8.230 nan 0.000 0.433 122 Q N -0.078 119.649 119.800 -0.122 0.000 2.135 122 Q HA -0.260 4.079 4.340 -0.001 0.000 0.204 122 Q C 2.007 177.915 176.000 -0.153 0.000 0.981 122 Q CA 1.554 57.303 55.803 -0.090 0.000 0.856 122 Q CB 0.024 28.731 28.738 -0.053 0.000 0.902 122 Q HN 0.584 nan 8.270 nan 0.000 0.425 123 Q N -0.190 119.479 119.800 -0.218 0.000 2.444 123 Q HA -0.007 4.332 4.340 -0.001 0.000 0.206 123 Q C -0.391 175.371 176.000 -0.397 0.000 0.948 123 Q CA 0.171 55.830 55.803 -0.240 0.000 0.946 123 Q CB 0.384 29.002 28.738 -0.199 0.000 1.027 123 Q HN 0.172 nan 8.270 nan 0.000 0.513 124 K N 0.248 120.225 120.400 -0.705 0.000 3.117 124 K HA -0.197 4.122 4.320 -0.001 0.000 0.269 124 K C -0.817 174.922 176.600 -1.435 0.000 1.098 124 K CA 0.522 55.951 56.287 -1.429 0.000 0.785 124 K CB -1.459 30.610 32.500 -0.719 0.000 1.242 124 K HN 0.246 nan 8.250 nan 0.000 0.491 125 R N 0.328 120.253 120.500 -0.957 0.000 3.070 125 R HA 0.120 4.459 4.340 -0.001 0.000 0.252 125 R C 0.652 176.729 176.300 -0.371 0.000 1.370 125 R CA -0.433 55.341 56.100 -0.543 0.000 1.482 125 R CB -0.162 29.963 30.300 -0.291 0.000 1.220 125 R HN 0.276 nan 8.270 nan 0.000 0.622 126 W N 0.913 122.204 121.300 -0.015 0.000 2.335 126 W HA -0.187 4.473 4.660 -0.000 0.000 0.311 126 W C 1.078 177.603 176.519 0.010 0.000 1.213 126 W CA 0.916 58.261 57.345 -0.001 0.000 1.274 126 W CB -0.134 29.339 29.460 0.022 0.000 1.148 126 W HN 0.418 nan 8.180 nan 0.000 0.498 127 D N 0.052 120.569 120.400 0.194 0.000 2.117 127 D HA -0.162 4.477 4.640 -0.001 0.000 0.198 127 D C 1.791 178.130 176.300 0.067 0.000 0.982 127 D CA 1.697 55.768 54.000 0.120 0.000 0.828 127 D CB -0.216 40.636 40.800 0.085 0.000 0.967 127 D HN 0.142 nan 8.370 nan 0.000 0.464 128 E N 0.601 120.813 120.200 0.020 0.000 2.072 128 E HA -0.085 4.264 4.350 -0.001 0.000 0.191 128 E C 2.021 178.623 176.600 0.004 0.000 0.985 128 E CA 1.132 57.528 56.400 -0.007 0.000 0.801 128 E CB -0.295 29.379 29.700 -0.044 0.000 0.750 128 E HN 0.257 nan 8.360 nan 0.000 0.452 129 A N 1.084 123.908 122.820 0.007 0.000 1.933 129 A HA -0.074 4.245 4.320 -0.001 0.000 0.218 129 A C 2.368 179.997 177.584 0.075 0.000 1.175 129 A CA 1.743 53.790 52.037 0.017 0.000 0.628 129 A CB -0.829 18.162 19.000 -0.015 0.000 0.814 129 A HN 0.282 nan 8.150 nan 0.000 0.444 130 A N -0.589 122.303 122.820 0.120 0.000 1.933 130 A HA -0.002 4.317 4.320 -0.001 0.000 0.218 130 A C 2.231 179.861 177.584 0.076 0.000 1.175 130 A CA 1.768 53.895 52.037 0.149 0.000 0.628 130 A CB -0.862 18.236 19.000 0.163 0.000 0.814 130 A HN 0.361 nan 8.150 nan 0.000 0.444 131 V N 0.967 120.902 119.914 0.035 0.000 2.295 131 V HA -0.263 3.857 4.120 -0.001 0.000 0.246 131 V C 2.510 178.586 176.094 -0.030 0.000 1.049 131 V CA 2.151 64.442 62.300 -0.016 0.000 1.024 131 V CB -0.865 30.950 31.823 -0.012 0.000 0.648 131 V HN 0.738 nan 8.190 nan 0.000 0.447 132 N N 0.072 118.773 118.700 0.001 0.000 2.120 132 N HA -0.138 4.601 4.740 -0.001 0.000 0.188 132 N C 1.922 177.460 175.510 0.047 0.000 1.024 132 N CA 1.413 54.463 53.050 0.001 0.000 0.852 132 N CB -0.080 38.409 38.487 0.002 0.000 1.003 132 N HN 0.416 nan 8.380 nan 0.000 0.424 133 L N 0.803 122.113 121.223 0.145 0.000 2.079 133 L HA -0.136 4.203 4.340 -0.001 0.000 0.210 133 L C 2.472 179.521 176.870 0.298 0.000 1.081 133 L CA 1.220 56.271 54.840 0.352 0.000 0.752 133 L CB -0.386 41.949 42.059 0.459 0.000 0.896 133 L HN 0.182 nan 8.230 nan 0.000 0.433 134 A N -0.833 121.978 122.820 -0.015 0.000 2.119 134 A HA -0.131 4.188 4.320 -0.001 0.000 0.217 134 A C 1.434 178.818 177.584 -0.333 0.000 1.153 134 A CA 0.811 52.549 52.037 -0.499 0.000 0.692 134 A CB -0.205 18.234 19.000 -0.934 0.000 0.799 134 A HN 0.100 nan 8.150 nan 0.000 0.458 135 K N 1.585 121.912 120.400 -0.122 0.000 2.502 135 K HA 0.239 4.558 4.320 -0.001 0.000 0.244 135 K C -0.532 176.058 176.600 -0.016 0.000 1.249 135 K CA 0.351 56.595 56.287 -0.072 0.000 1.193 135 K CB -0.154 32.305 32.500 -0.068 0.000 1.674 135 K HN 0.508 nan 8.250 nan 0.000 0.302 136 S N -1.770 113.976 115.700 0.078 0.000 2.596 136 S HA 0.352 4.821 4.470 -0.001 0.000 0.270 136 S C 0.624 175.354 174.600 0.216 0.000 1.155 136 S CA -1.175 57.103 58.200 0.130 0.000 0.827 136 S CB 1.590 64.956 63.200 0.275 0.000 1.130 136 S HN 0.365 nan 8.310 nan 0.000 0.467 137 R N -0.234 120.387 120.500 0.201 0.000 2.091 137 R HA -0.140 4.199 4.340 -0.001 0.000 0.238 137 R C 1.927 178.400 176.300 0.288 0.000 1.136 137 R CA 2.152 58.374 56.100 0.204 0.000 0.959 137 R CB -0.555 29.851 30.300 0.177 0.000 0.856 137 R HN 0.788 nan 8.270 nan 0.000 0.437 138 W N 0.710 122.143 121.300 0.221 0.000 2.302 138 W HA -0.334 4.325 4.660 -0.000 0.000 0.320 138 W C 1.901 178.561 176.519 0.235 0.000 1.241 138 W CA 2.111 59.606 57.345 0.250 0.000 1.264 138 W CB -1.047 28.639 29.460 0.376 0.000 1.154 138 W HN 0.234 nan 8.180 nan 0.000 0.483 139 Y N 1.353 121.600 120.300 -0.089 0.000 2.242 139 Y HA -0.189 4.360 4.550 -0.001 0.000 0.291 139 Y C 2.209 178.005 175.900 -0.174 0.000 1.137 139 Y CA 2.656 60.556 58.100 -0.334 0.000 1.181 139 Y CB -0.885 37.490 38.460 -0.141 0.000 0.989 139 Y HN 0.045 nan 8.280 nan 0.000 0.527 140 N N -0.696 118.082 118.700 0.130 0.000 2.188 140 N HA -0.170 4.570 4.740 -0.001 0.000 0.184 140 N C 1.627 177.112 175.510 -0.042 0.000 1.018 140 N CA 1.156 54.234 53.050 0.048 0.000 0.858 140 N CB -0.109 38.443 38.487 0.108 0.000 0.989 140 N HN 0.234 nan 8.380 nan 0.000 0.426 141 Q N -0.383 119.408 119.800 -0.015 0.000 2.163 141 Q HA 0.087 4.426 4.340 -0.001 0.000 0.198 141 Q C 0.224 176.181 176.000 -0.072 0.000 0.954 141 Q CA 0.997 56.790 55.803 -0.016 0.000 0.851 141 Q CB 0.215 28.985 28.738 0.054 0.000 0.928 141 Q HN 0.415 nan 8.270 nan 0.000 0.459 142 T N -2.975 111.487 114.554 -0.153 0.000 3.542 142 T HA 0.307 4.656 4.350 -0.001 0.000 0.276 142 T C -2.335 172.141 174.700 -0.372 0.000 1.412 142 T CA -1.476 60.511 62.100 -0.188 0.000 1.664 142 T CB 1.140 69.957 68.868 -0.084 0.000 0.863 142 T HN -0.053 nan 8.240 nan 0.000 0.661 143 P HA -0.148 nan 4.420 nan 0.000 0.215 143 P C 1.150 178.153 177.300 -0.495 0.000 1.153 143 P CA 1.311 63.996 63.100 -0.692 0.000 0.853 143 P CB 0.058 31.391 31.700 -0.613 0.000 0.788 144 N N -0.656 117.866 118.700 -0.296 0.000 2.142 144 N HA -0.132 4.607 4.740 -0.001 0.000 0.186 144 N C 2.121 177.521 175.510 -0.185 0.000 1.023 144 N CA 0.644 53.568 53.050 -0.210 0.000 0.852 144 N CB -0.353 38.047 38.487 -0.145 0.000 0.998 144 N HN 0.087 nan 8.380 nan 0.000 0.424 145 R N 1.147 121.555 120.500 -0.154 0.000 2.066 145 R HA -0.038 4.301 4.340 -0.001 0.000 0.232 145 R C 2.174 178.422 176.300 -0.087 0.000 1.131 145 R CA 1.342 57.405 56.100 -0.062 0.000 0.955 145 R CB -0.254 30.070 30.300 0.040 0.000 0.851 145 R HN 0.172 nan 8.270 nan 0.000 0.432 146 A N 2.639 125.237 122.820 -0.370 0.000 1.908 146 A HA -0.247 4.072 4.320 -0.001 0.000 0.218 146 A C 2.081 179.550 177.584 -0.192 0.000 1.181 146 A CA 1.995 53.608 52.037 -0.705 0.000 0.627 146 A CB -0.658 17.511 19.000 -1.385 0.000 0.818 146 A HN 0.584 nan 8.150 nan 0.000 0.445 147 K N -0.413 119.886 120.400 -0.167 0.000 2.097 147 K HA -0.176 4.143 4.320 -0.001 0.000 0.206 147 K C 2.031 178.629 176.600 -0.003 0.000 1.049 147 K CA 1.495 57.774 56.287 -0.014 0.000 0.933 147 K CB -0.390 32.110 32.500 -0.001 0.000 0.717 147 K HN 0.435 nan 8.250 nan 0.000 0.442 148 R N 0.814 121.271 120.500 -0.073 0.000 2.073 148 R HA -0.067 4.273 4.340 -0.001 0.000 0.234 148 R C 2.499 178.836 176.300 0.061 0.000 1.134 148 R CA 1.552 57.571 56.100 -0.136 0.000 0.952 148 R CB -0.513 29.532 30.300 -0.426 0.000 0.850 148 R HN 0.059 nan 8.270 nan 0.000 0.433 149 V N 1.471 121.489 119.914 0.174 0.000 2.295 149 V HA -0.244 3.875 4.120 -0.001 0.000 0.246 149 V C 2.287 178.480 176.094 0.164 0.000 1.049 149 V CA 1.750 64.174 62.300 0.206 0.000 1.024 149 V CB -0.393 31.662 31.823 0.386 0.000 0.648 149 V HN 0.277 nan 8.190 nan 0.000 0.447 150 I N -0.101 120.659 120.570 0.316 0.000 2.286 150 I HA -0.247 3.922 4.170 -0.001 0.000 0.248 150 I C 2.527 178.787 176.117 0.238 0.000 1.115 150 I CA 1.815 63.344 61.300 0.380 0.000 1.392 150 I CB -0.562 37.648 38.000 0.350 0.000 1.065 150 I HN 0.314 nan 8.210 nan 0.000 0.418 151 T N -0.063 114.570 114.554 0.133 0.000 2.788 151 T HA -0.153 4.196 4.350 -0.001 0.000 0.268 151 T C 1.897 176.610 174.700 0.022 0.000 1.044 151 T CA 1.955 64.098 62.100 0.072 0.000 1.139 151 T CB -0.274 68.614 68.868 0.033 0.000 0.867 151 T HN 0.386 nan 8.240 nan 0.000 0.454 152 T N 1.529 116.072 114.554 -0.018 0.000 2.708 152 T HA -0.025 4.324 4.350 -0.001 0.000 0.266 152 T C 1.618 176.196 174.700 -0.203 0.000 1.037 152 T CA 1.123 63.121 62.100 -0.170 0.000 1.146 152 T CB -0.598 68.127 68.868 -0.238 0.000 0.865 152 T HN 0.384 nan 8.240 nan 0.000 0.435 153 F N 0.981 120.880 119.950 -0.086 0.000 2.134 153 F HA -0.069 4.458 4.527 -0.000 0.000 0.299 153 F C 2.888 178.579 175.800 -0.182 0.000 1.097 153 F CA 0.902 58.827 58.000 -0.125 0.000 1.264 153 F CB -0.116 38.923 39.000 0.065 0.000 1.001 153 F HN -0.034 nan 8.300 nan 0.000 0.479 154 R N 0.075 120.675 120.500 0.167 0.000 2.073 154 R HA -0.176 4.163 4.340 -0.001 0.000 0.234 154 R C 2.246 178.520 176.300 -0.044 0.000 1.134 154 R CA 2.111 58.277 56.100 0.111 0.000 0.952 154 R CB -0.483 29.899 30.300 0.137 0.000 0.850 154 R HN 0.361 nan 8.270 nan 0.000 0.433 155 T N -3.616 110.882 114.554 -0.092 0.000 3.037 155 T HA 0.022 4.371 4.350 -0.001 0.000 0.252 155 T C 0.547 175.119 174.700 -0.215 0.000 1.073 155 T CA 0.684 62.710 62.100 -0.123 0.000 1.091 155 T CB 0.272 69.100 68.868 -0.065 0.000 0.935 155 T HN 0.332 nan 8.240 nan 0.000 0.488 156 D N 1.306 121.520 120.400 -0.311 0.000 3.076 156 D HA -0.146 4.493 4.640 -0.001 0.000 0.218 156 D C 0.123 176.231 176.300 -0.321 0.000 1.156 156 D CA 1.531 55.313 54.000 -0.363 0.000 0.921 156 D CB -1.519 39.061 40.800 -0.366 0.000 1.113 156 D HN 0.872 nan 8.370 nan 0.000 0.418 157 T N -5.128 109.256 114.554 -0.283 0.000 2.888 157 T HA 0.615 4.964 4.350 -0.001 0.000 0.288 157 T C 0.422 174.975 174.700 -0.244 0.000 1.063 157 T CA -0.758 61.210 62.100 -0.221 0.000 1.010 157 T CB 0.802 69.631 68.868 -0.065 0.000 1.214 157 T HN 0.125 nan 8.240 nan 0.000 0.533 158 W N 0.228 121.536 121.300 0.014 0.000 3.325 158 W HA 0.261 4.920 4.660 -0.001 0.000 0.370 158 W C 0.838 177.420 176.519 0.105 0.000 1.169 158 W CA -0.552 56.834 57.345 0.068 0.000 1.874 158 W CB 0.153 29.631 29.460 0.031 0.000 1.076 158 W HN 0.726 nan 8.180 nan 0.000 0.684 159 D N 0.732 121.265 120.400 0.222 0.000 2.182 159 D HA -0.206 4.433 4.640 -0.001 0.000 0.201 159 D C 2.211 178.580 176.300 0.115 0.000 0.986 159 D CA 1.597 55.684 54.000 0.144 0.000 0.847 159 D CB -0.491 40.352 40.800 0.071 0.000 0.942 159 D HN 0.202 nan 8.370 nan 0.000 0.467 160 A N -0.393 122.489 122.820 0.103 0.000 2.067 160 A HA -0.158 4.162 4.320 -0.001 0.000 0.219 160 A C 1.430 178.893 177.584 -0.201 0.000 1.158 160 A CA 0.904 52.900 52.037 -0.068 0.000 0.661 160 A CB -0.605 18.312 19.000 -0.138 0.000 0.801 160 A HN 0.295 nan 8.150 nan 0.000 0.452 161 Y N -1.625 118.745 120.300 0.118 0.000 2.458 161 Y HA 0.161 4.710 4.550 -0.002 0.000 0.256 161 Y C 2.068 178.004 175.900 0.059 0.000 1.159 161 Y CA 0.316 58.474 58.100 0.096 0.000 1.261 161 Y CB 0.392 38.938 38.460 0.143 0.000 1.119 161 Y HN 0.036 nan 8.280 nan 0.000 0.524 162 K N 0.893 121.395 120.400 0.170 0.000 2.025 162 K HA -0.087 4.233 4.320 -0.001 0.000 0.207 162 K C 1.511 178.145 176.600 0.057 0.000 1.049 162 K CA 1.212 57.564 56.287 0.107 0.000 0.933 162 K CB -0.424 32.131 32.500 0.091 0.000 0.714 162 K HN 0.267 nan 8.250 nan 0.000 0.438 163 N N 0.228 118.947 118.700 0.031 0.000 2.084 163 N HA -0.137 4.602 4.740 -0.001 0.000 0.190 163 N C 0.556 176.067 175.510 0.002 0.000 1.030 163 N CA 0.763 53.816 53.050 0.004 0.000 0.849 163 N CB -0.240 38.236 38.487 -0.018 0.000 1.012 163 N HN 0.012 nan 8.380 nan 0.000 0.423 164 L N 0.000 121.224 121.223 0.001 0.000 2.949 164 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 164 L CA 0.000 54.848 54.840 0.013 0.000 0.813 164 L CB 0.000 42.059 42.059 0.001 0.000 0.961 164 L HN 0.000 nan 8.230 nan 0.000 0.502