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 2f73_1_F DATA FIRST_RESID -7 DATA SEQUENCE TENLYFQSMS FSGKYQLQSQ ENFEAFMKAI GLPEELIQKG KDIKGVSEIV DATA SEQUENCE QNGKHFKFTI TAGSKVIQNE FTVGEECELE TMTGEKVKTV VQLEGDNKLV DATA SEQUENCE TTFKNIKSVT ELNGDIITNT MTLGDIVFKR ISKRI 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 -7 T HA 0.000 nan 4.350 nan 0.000 0.228 -7 T C 0.000 174.695 174.700 -0.009 0.000 1.109 -7 T CA 0.000 62.103 62.100 0.006 0.000 1.349 -7 T CB 0.000 68.876 68.868 0.013 0.000 0.612 -6 E N 2.567 122.754 120.200 -0.022 0.000 2.467 -6 E HA 0.149 4.499 4.350 0.000 0.000 0.264 -6 E C 0.004 176.561 176.600 -0.072 0.000 1.020 -6 E CA 0.147 56.513 56.400 -0.055 0.000 0.945 -6 E CB 0.493 30.163 29.700 -0.050 0.000 0.942 -6 E HN 0.420 nan 8.360 nan 0.000 0.449 -5 N N 2.145 120.747 118.700 -0.163 0.000 2.456 -5 N HA 0.253 4.993 4.740 0.000 0.000 0.288 -5 N C -0.450 174.880 175.510 -0.300 0.000 1.059 -5 N CA -0.409 52.495 53.050 -0.243 0.000 0.946 -5 N CB 1.127 39.309 38.487 -0.508 0.000 1.150 -5 N HN 0.222 nan 8.380 nan 0.000 0.479 -4 L N 3.327 124.487 121.223 -0.104 0.000 2.356 -4 L HA 0.353 4.693 4.340 0.000 0.000 0.264 -4 L C -0.502 176.423 176.870 0.093 0.000 1.029 -4 L CA -0.391 54.410 54.840 -0.064 0.000 0.897 -4 L CB -0.192 41.958 42.059 0.151 0.000 1.256 -4 L HN 0.416 nan 8.230 nan 0.000 0.444 -3 Y N 2.395 122.564 120.300 -0.219 0.000 2.313 -3 Y HA 0.413 4.963 4.550 0.000 0.000 0.332 -3 Y C 0.036 175.722 175.900 -0.356 0.000 1.071 -3 Y CA -0.678 57.332 58.100 -0.150 0.000 1.169 -3 Y CB 1.424 39.835 38.460 -0.081 0.000 1.192 -3 Y HN 0.325 nan 8.280 nan 0.000 0.487 -2 F N 0.840 120.904 119.950 0.190 0.000 2.654 -2 F HA 0.512 5.039 4.527 0.000 0.000 0.334 -2 F C -0.256 175.595 175.800 0.085 0.000 1.078 -2 F CA -0.955 57.116 58.000 0.119 0.000 0.986 -2 F CB 1.965 41.028 39.000 0.105 0.000 1.362 -2 F HN 0.291 nan 8.300 nan 0.000 0.498 -1 Q N 0.478 120.465 119.800 0.312 0.000 2.377 -1 Q HA 0.606 4.946 4.340 0.000 0.000 0.279 -1 Q C -1.515 174.600 176.000 0.191 0.000 1.049 -1 Q CA -0.767 55.150 55.803 0.190 0.000 0.825 -1 Q CB 2.982 31.795 28.738 0.125 0.000 1.401 -1 Q HN 0.819 nan 8.270 nan 0.000 0.404 0 S N 0.932 116.731 115.700 0.165 0.000 2.625 0 S HA 0.647 5.118 4.470 0.000 0.000 0.271 0 S C -0.509 174.157 174.600 0.109 0.000 1.161 0 S CA -0.908 57.399 58.200 0.178 0.000 0.820 0 S CB 1.267 64.654 63.200 0.312 0.000 1.137 0 S HN 0.509 nan 8.310 nan 0.000 0.470 1 M N 1.929 121.547 119.600 0.031 0.000 2.202 1 M HA 0.377 4.857 4.480 0.000 0.000 0.316 1 M C 0.610 176.867 176.300 -0.071 0.000 1.138 1 M CA -0.313 54.949 55.300 -0.065 0.000 1.151 1 M CB 0.763 33.263 32.600 -0.167 0.000 1.422 1 M HN 0.790 nan 8.290 nan 0.000 0.471 2 S N 0.048 115.716 115.700 -0.054 0.000 2.481 2 S HA 0.256 4.726 4.470 0.000 0.000 0.276 2 S C 0.418 175.009 174.600 -0.015 0.000 1.247 2 S CA -0.429 57.779 58.200 0.014 0.000 1.053 2 S CB -0.098 63.110 63.200 0.013 0.000 0.925 2 S HN 0.488 nan 8.310 nan 0.000 0.491 3 F N 2.731 122.750 119.950 0.114 0.000 2.710 3 F HA 0.148 4.675 4.527 0.000 0.000 0.298 3 F C 1.684 177.629 175.800 0.241 0.000 1.137 3 F CA -0.093 58.030 58.000 0.205 0.000 1.444 3 F CB -0.044 39.130 39.000 0.289 0.000 1.111 3 F HN 0.398 nan 8.300 nan 0.000 0.580 4 S N 0.724 116.579 115.700 0.257 0.000 2.563 4 S HA 0.392 4.863 4.470 0.000 0.000 0.294 4 S C 0.528 175.189 174.600 0.101 0.000 1.279 4 S CA 0.566 58.857 58.200 0.152 0.000 1.069 4 S CB -0.028 63.199 63.200 0.044 0.000 0.828 4 S HN 0.553 nan 8.310 nan 0.000 0.497 5 G N 2.305 111.121 108.800 0.027 0.000 2.350 5 G HA2 0.267 4.228 3.960 0.000 0.000 0.304 5 G HA3 0.267 4.228 3.960 0.000 0.000 0.304 5 G C -1.970 172.670 174.900 -0.433 0.000 1.421 5 G CA -1.140 43.790 45.100 -0.284 0.000 0.934 5 G HN 0.517 nan 8.290 nan 0.000 0.632 6 K N 0.487 120.584 120.400 -0.505 0.000 2.240 6 K HA 0.553 4.873 4.320 0.000 0.000 0.271 6 K C -1.349 174.983 176.600 -0.447 0.000 1.018 6 K CA -0.407 55.697 56.287 -0.306 0.000 0.874 6 K CB 1.251 33.665 32.500 -0.143 0.000 1.098 6 K HN 0.442 nan 8.250 nan 0.000 0.458 7 Y N 1.383 121.709 120.300 0.044 0.000 2.335 7 Y HA 0.190 4.740 4.550 0.000 0.000 0.338 7 Y C 0.134 176.046 175.900 0.021 0.000 0.977 7 Y CA -1.067 57.052 58.100 0.031 0.000 1.114 7 Y CB 1.685 40.167 38.460 0.037 0.000 1.182 7 Y HN 0.431 nan 8.280 nan 0.000 0.463 8 Q N 3.284 123.173 119.800 0.149 0.000 2.307 8 Q HA 0.306 4.646 4.340 0.000 0.000 0.259 8 Q C -1.240 174.806 176.000 0.077 0.000 0.998 8 Q CA -0.560 55.294 55.803 0.085 0.000 0.923 8 Q CB 0.713 29.480 28.738 0.048 0.000 1.196 8 Q HN 0.723 nan 8.270 nan 0.000 0.416 9 L N 4.297 125.552 121.223 0.054 0.000 2.455 9 L HA 0.029 4.369 4.340 0.000 0.000 0.272 9 L C 0.352 177.229 176.870 0.010 0.000 1.174 9 L CA 1.125 55.978 54.840 0.023 0.000 0.869 9 L CB 0.568 42.630 42.059 0.006 0.000 1.130 9 L HN 0.878 nan 8.230 nan 0.000 0.474 10 Q N 2.036 121.838 119.800 0.003 0.000 2.652 10 Q HA 0.212 4.552 4.340 0.000 0.000 0.211 10 Q C 0.004 176.000 176.000 -0.006 0.000 0.858 10 Q CA 0.125 55.928 55.803 0.000 0.000 0.895 10 Q CB 0.477 29.218 28.738 0.006 0.000 1.194 10 Q HN 0.680 nan 8.270 nan 0.000 0.645 11 S N 0.437 116.130 115.700 -0.011 0.000 2.472 11 S HA 0.383 4.853 4.470 0.000 0.000 0.303 11 S C -1.277 173.317 174.600 -0.011 0.000 1.099 11 S CA -0.404 57.791 58.200 -0.007 0.000 1.077 11 S CB 1.330 64.526 63.200 -0.007 0.000 1.031 11 S HN 0.240 nan 8.310 nan 0.000 0.487 12 Q N 3.126 122.936 119.800 0.017 0.000 2.271 12 Q HA 0.421 4.761 4.340 0.000 0.000 0.268 12 Q C -1.789 174.287 176.000 0.126 0.000 1.021 12 Q CA -0.531 55.309 55.803 0.062 0.000 0.802 12 Q CB 1.304 30.089 28.738 0.078 0.000 1.282 12 Q HN 0.785 nan 8.270 nan 0.000 0.431 13 E N 2.757 123.059 120.200 0.170 0.000 2.248 13 E HA 0.443 4.793 4.350 0.000 0.000 0.267 13 E C -0.690 176.080 176.600 0.283 0.000 0.877 13 E CA -1.008 55.501 56.400 0.182 0.000 0.759 13 E CB 1.327 31.090 29.700 0.106 0.000 1.182 13 E HN 0.808 nan 8.360 nan 0.000 0.418 14 N N 0.208 119.040 118.700 0.219 0.000 2.818 14 N HA -0.243 4.497 4.740 0.000 0.000 0.250 14 N C -0.083 175.472 175.510 0.075 0.000 1.108 14 N CA 0.561 53.711 53.050 0.166 0.000 0.745 14 N CB -1.379 37.212 38.487 0.173 0.000 1.104 14 N HN 0.628 nan 8.380 nan 0.000 0.557 15 F N 1.011 120.949 119.950 -0.021 0.000 2.126 15 F HA -0.137 4.390 4.527 0.000 0.000 0.299 15 F C 2.079 177.760 175.800 -0.199 0.000 1.096 15 F CA 1.962 59.818 58.000 -0.240 0.000 1.255 15 F CB 0.018 39.029 39.000 0.019 0.000 0.997 15 F HN 0.218 nan 8.300 nan 0.000 0.479 16 E N 0.154 120.343 120.200 -0.019 0.000 2.016 16 E HA -0.150 4.200 4.350 0.000 0.000 0.190 16 E C 2.443 178.953 176.600 -0.150 0.000 0.985 16 E CA 0.897 57.234 56.400 -0.105 0.000 0.802 16 E CB -0.562 29.164 29.700 0.044 0.000 0.762 16 E HN 0.447 nan 8.360 nan 0.000 0.448 17 A N 1.317 124.097 122.820 -0.066 0.000 1.881 17 A HA -0.275 4.045 4.320 0.000 0.000 0.219 17 A C 2.063 179.580 177.584 -0.111 0.000 1.215 17 A CA 1.874 53.876 52.037 -0.059 0.000 0.648 17 A CB -1.147 17.852 19.000 -0.001 0.000 0.832 17 A HN 0.390 nan 8.150 nan 0.000 0.455 18 F N -0.130 119.651 119.950 -0.282 0.000 2.091 18 F HA -0.248 4.279 4.527 0.000 0.000 0.299 18 F C 2.396 177.965 175.800 -0.386 0.000 1.103 18 F CA 2.316 60.108 58.000 -0.346 0.000 1.228 18 F CB -0.160 38.509 39.000 -0.553 0.000 0.984 18 F HN 0.123 nan 8.300 nan 0.000 0.477 19 M N 0.303 119.701 119.600 -0.335 0.000 2.159 19 M HA -0.199 4.282 4.480 0.000 0.000 0.263 19 M C 2.047 178.170 176.300 -0.295 0.000 1.063 19 M CA 1.645 56.724 55.300 -0.370 0.000 1.110 19 M CB -1.188 31.063 32.600 -0.581 0.000 1.374 19 M HN 0.175 nan 8.290 nan 0.000 0.411 20 K N 0.047 120.297 120.400 -0.249 0.000 2.025 20 K HA -0.012 4.308 4.320 0.000 0.000 0.207 20 K C 2.062 178.540 176.600 -0.204 0.000 1.049 20 K CA 1.312 57.490 56.287 -0.181 0.000 0.933 20 K CB -0.304 32.116 32.500 -0.133 0.000 0.714 20 K HN 0.281 nan 8.250 nan 0.000 0.438 21 A N 1.906 124.572 122.820 -0.256 0.000 2.042 21 A HA -0.177 4.143 4.320 0.000 0.000 0.222 21 A C 1.950 179.348 177.584 -0.309 0.000 1.167 21 A CA 1.729 53.598 52.037 -0.279 0.000 0.649 21 A CB -0.837 17.954 19.000 -0.348 0.000 0.809 21 A HN 0.536 nan 8.150 nan 0.000 0.457 22 I N -5.191 115.162 120.570 -0.362 0.000 3.941 22 I HA 0.550 4.720 4.170 0.000 0.000 0.335 22 I C 0.937 176.957 176.117 -0.163 0.000 1.402 22 I CA 0.276 61.407 61.300 -0.281 0.000 1.112 22 I CB -0.195 37.597 38.000 -0.346 0.000 1.043 22 I HN 0.276 nan 8.210 nan 0.000 0.395 23 G N 2.540 111.250 108.800 -0.150 0.000 2.314 23 G HA2 -0.220 3.740 3.960 0.000 0.000 0.292 23 G HA3 -0.220 3.740 3.960 0.000 0.000 0.292 23 G C -0.184 174.669 174.900 -0.078 0.000 1.059 23 G CA 0.071 45.111 45.100 -0.100 0.000 0.982 23 G HN 0.438 nan 8.290 nan 0.000 0.505 24 L N 0.420 121.586 121.223 -0.095 0.000 2.305 24 L HA 0.411 4.751 4.340 0.000 0.000 0.281 24 L C -1.511 175.330 176.870 -0.048 0.000 1.085 24 L CA -1.554 53.248 54.840 -0.063 0.000 0.813 24 L CB 0.762 42.773 42.059 -0.079 0.000 1.157 24 L HN -0.048 nan 8.230 nan 0.000 0.436 25 P HA -0.097 nan 4.420 nan 0.000 0.252 25 P C 0.687 177.980 177.300 -0.012 0.000 1.147 25 P CA 0.425 63.518 63.100 -0.012 0.000 0.779 25 P CB 0.309 32.010 31.700 0.003 0.000 0.733 26 E N 3.994 124.183 120.200 -0.019 0.000 2.147 26 E HA -0.293 4.057 4.350 0.000 0.000 0.199 26 E C 1.481 178.086 176.600 0.009 0.000 1.005 26 E CA 1.421 57.813 56.400 -0.014 0.000 0.810 26 E CB -0.057 29.634 29.700 -0.015 0.000 0.736 26 E HN 0.573 nan 8.360 nan 0.000 0.460 27 E N 0.290 120.498 120.200 0.013 0.000 2.331 27 E HA -0.177 4.173 4.350 0.000 0.000 0.199 27 E C 2.032 178.657 176.600 0.042 0.000 1.008 27 E CA 0.548 56.963 56.400 0.025 0.000 0.843 27 E CB -0.070 29.642 29.700 0.020 0.000 0.761 27 E HN 0.319 nan 8.360 nan 0.000 0.507 28 L N 0.458 121.707 121.223 0.044 0.000 2.477 28 L HA 0.064 4.404 4.340 0.000 0.000 0.220 28 L C 2.263 179.204 176.870 0.119 0.000 1.106 28 L CA -0.015 54.868 54.840 0.071 0.000 0.851 28 L CB 0.046 42.141 42.059 0.059 0.000 0.994 28 L HN 0.149 nan 8.230 nan 0.000 0.462 29 I N -1.144 119.480 120.570 0.089 0.000 2.406 29 I HA -0.155 4.015 4.170 0.000 0.000 0.249 29 I C 2.329 178.577 176.117 0.220 0.000 1.122 29 I CA 0.555 61.940 61.300 0.142 0.000 1.431 29 I CB -0.417 37.586 38.000 0.005 0.000 1.087 29 I HN 0.303 nan 8.210 nan 0.000 0.424 30 Q N 1.526 121.399 119.800 0.122 0.000 2.050 30 Q HA -0.196 4.144 4.340 0.000 0.000 0.202 30 Q C 2.157 178.219 176.000 0.103 0.000 0.980 30 Q CA 1.582 57.445 55.803 0.100 0.000 0.840 30 Q CB -0.458 28.316 28.738 0.060 0.000 0.898 30 Q HN 0.405 nan 8.270 nan 0.000 0.424 31 K N -0.551 119.908 120.400 0.099 0.000 2.103 31 K HA -0.103 4.217 4.320 0.000 0.000 0.207 31 K C 1.765 178.414 176.600 0.082 0.000 1.048 31 K CA 1.430 57.766 56.287 0.082 0.000 0.930 31 K CB -0.245 32.301 32.500 0.076 0.000 0.716 31 K HN 0.328 nan 8.250 nan 0.000 0.444 32 G N -0.202 108.685 108.800 0.145 0.000 3.159 32 G HA2 -0.071 3.890 3.960 0.000 0.000 0.232 32 G HA3 -0.071 3.890 3.960 0.000 0.000 0.232 32 G C 0.964 175.709 174.900 -0.258 0.000 1.116 32 G CA -0.226 44.910 45.100 0.060 0.000 0.767 32 G HN 0.168 nan 8.290 nan 0.000 0.547 33 K N 0.891 121.258 120.400 -0.054 0.000 2.173 33 K HA -0.153 4.167 4.320 0.000 0.000 0.207 33 K C 0.528 176.928 176.600 -0.332 0.000 1.046 33 K CA 1.676 57.841 56.287 -0.203 0.000 0.929 33 K CB -0.038 32.581 32.500 0.199 0.000 0.720 33 K HN 0.127 nan 8.250 nan 0.000 0.453 34 D N 0.230 120.518 120.400 -0.187 0.000 2.479 34 D HA 0.201 4.842 4.640 0.000 0.000 0.218 34 D C -0.162 176.066 176.300 -0.121 0.000 1.177 34 D CA -0.168 53.751 54.000 -0.134 0.000 0.830 34 D CB 0.432 41.199 40.800 -0.056 0.000 1.014 34 D HN 0.181 nan 8.370 nan 0.000 0.503 35 I N 1.218 121.697 120.570 -0.153 0.000 2.416 35 I HA 0.059 4.229 4.170 0.000 0.000 0.288 35 I C 0.372 176.429 176.117 -0.100 0.000 1.051 35 I CA 0.112 61.354 61.300 -0.096 0.000 1.375 35 I CB 0.686 38.645 38.000 -0.069 0.000 1.407 35 I HN -0.492 nan 8.210 nan 0.000 0.516 36 K N 4.903 125.270 120.400 -0.054 0.000 2.478 36 K HA 0.429 4.749 4.320 0.000 0.000 0.236 36 K C 0.049 176.645 176.600 -0.007 0.000 1.021 36 K CA -0.175 56.091 56.287 -0.035 0.000 1.010 36 K CB 1.420 33.904 32.500 -0.027 0.000 1.331 36 K HN 0.705 nan 8.250 nan 0.000 0.470 37 G N 0.288 109.092 108.800 0.006 0.000 2.702 37 G HA2 0.493 4.453 3.960 0.000 0.000 0.254 37 G HA3 0.493 4.453 3.960 0.000 0.000 0.254 37 G C -1.020 173.908 174.900 0.046 0.000 1.380 37 G CA -0.522 44.593 45.100 0.026 0.000 1.042 37 G HN 0.264 nan 8.290 nan 0.000 0.557 38 V N 0.450 120.398 119.914 0.057 0.000 2.444 38 V HA 0.518 4.638 4.120 0.000 0.000 0.294 38 V C -0.097 176.060 176.094 0.104 0.000 1.022 38 V CA -0.574 61.772 62.300 0.077 0.000 0.850 38 V CB 1.147 33.000 31.823 0.050 0.000 0.992 38 V HN 0.659 nan 8.190 nan 0.000 0.426 39 S N 3.318 119.111 115.700 0.155 0.000 2.722 39 S HA 0.719 5.189 4.470 0.000 0.000 0.292 39 S C -0.496 174.248 174.600 0.239 0.000 1.135 39 S CA -0.684 57.634 58.200 0.196 0.000 1.003 39 S CB 1.965 65.289 63.200 0.205 0.000 1.067 39 S HN 0.855 nan 8.310 nan 0.000 0.546 40 E N 0.422 120.775 120.200 0.255 0.000 2.343 40 E HA 0.564 4.914 4.350 0.000 0.000 0.278 40 E C -1.788 174.997 176.600 0.309 0.000 0.910 40 E CA -0.487 56.056 56.400 0.238 0.000 0.757 40 E CB 1.186 30.962 29.700 0.126 0.000 1.218 40 E HN 0.537 nan 8.360 nan 0.000 0.435 41 I N 2.741 123.510 120.570 0.331 0.000 2.608 41 I HA 0.426 4.597 4.170 0.000 0.000 0.295 41 I C -0.930 175.314 176.117 0.211 0.000 1.049 41 I CA -1.180 60.331 61.300 0.352 0.000 1.063 41 I CB 2.251 40.528 38.000 0.462 0.000 1.248 41 I HN 0.261 nan 8.210 nan 0.000 0.424 42 V N 5.237 125.230 119.914 0.132 0.000 2.380 42 V HA 0.299 4.419 4.120 0.000 0.000 0.286 42 V C -0.428 175.596 176.094 -0.117 0.000 1.015 42 V CA -0.470 61.840 62.300 0.015 0.000 0.834 42 V CB 1.552 33.375 31.823 0.000 0.000 1.009 42 V HN 0.685 nan 8.190 nan 0.000 0.428 43 Q N 3.685 123.370 119.800 -0.190 0.000 2.271 43 Q HA 0.511 4.851 4.340 0.000 0.000 0.258 43 Q C -0.828 174.985 176.000 -0.312 0.000 0.936 43 Q CA -0.315 55.194 55.803 -0.491 0.000 0.909 43 Q CB 1.500 29.994 28.738 -0.408 0.000 1.253 43 Q HN 0.786 nan 8.270 nan 0.000 0.440 44 N N 2.363 120.857 118.700 -0.343 0.000 2.707 44 N HA 0.316 5.056 4.740 0.000 0.000 0.249 44 N C -0.159 175.269 175.510 -0.137 0.000 1.299 44 N CA 0.295 53.256 53.050 -0.149 0.000 0.769 44 N CB 1.472 39.926 38.487 -0.055 0.000 1.236 44 N HN 0.922 nan 8.380 nan 0.000 0.524 45 G N 1.844 110.551 108.800 -0.155 0.000 2.543 45 G HA2 -0.406 3.554 3.960 0.000 0.000 0.286 45 G HA3 -0.406 3.554 3.960 0.000 0.000 0.286 45 G C 0.395 175.217 174.900 -0.130 0.000 1.153 45 G CA 0.604 45.633 45.100 -0.119 0.000 0.968 45 G HN 0.540 nan 8.290 nan 0.000 0.544 46 K N 0.991 121.287 120.400 -0.174 0.000 2.437 46 K HA 0.372 4.692 4.320 0.000 0.000 0.198 46 K C 0.390 176.980 176.600 -0.017 0.000 1.024 46 K CA 0.308 56.584 56.287 -0.018 0.000 1.148 46 K CB 0.105 32.537 32.500 -0.113 0.000 0.860 46 K HN 0.694 nan 8.250 nan 0.000 0.515 47 H N 0.114 119.182 119.070 -0.003 0.000 2.476 47 H HA 0.366 4.922 4.556 0.000 0.000 0.328 47 H C -1.209 173.950 175.328 -0.282 0.000 1.073 47 H CA -0.956 55.059 56.048 -0.056 0.000 1.229 47 H CB 0.821 30.534 29.762 -0.082 0.000 1.432 47 H HN -0.056 nan 8.280 nan 0.000 0.477 48 F N 1.516 121.236 119.950 -0.383 0.000 2.551 48 F HA 0.420 4.948 4.527 0.000 0.000 0.316 48 F C -0.137 175.460 175.800 -0.339 0.000 1.089 48 F CA -0.992 56.735 58.000 -0.455 0.000 0.915 48 F CB 1.914 40.376 39.000 -0.896 0.000 1.186 48 F HN 0.283 nan 8.300 nan 0.000 0.456 49 K N 3.813 124.229 120.400 0.026 0.000 2.621 49 K HA 0.385 4.705 4.320 0.000 0.000 0.233 49 K C -1.510 175.151 176.600 0.103 0.000 0.972 49 K CA -0.452 55.823 56.287 -0.020 0.000 0.988 49 K CB 1.252 33.727 32.500 -0.042 0.000 1.187 49 K HN 0.498 nan 8.250 nan 0.000 0.471 50 F N -0.758 119.254 119.950 0.103 0.000 2.480 50 F HA 0.605 5.132 4.527 0.000 0.000 0.329 50 F C -0.312 175.556 175.800 0.113 0.000 1.091 50 F CA -0.799 57.285 58.000 0.139 0.000 0.972 50 F CB 1.474 40.592 39.000 0.196 0.000 1.150 50 F HN -0.004 nan 8.300 nan 0.000 0.467 51 T N 5.410 120.117 114.554 0.254 0.000 2.792 51 T HA 0.615 4.966 4.350 0.000 0.000 0.280 51 T C -0.390 174.469 174.700 0.265 0.000 0.990 51 T CA -0.429 61.765 62.100 0.158 0.000 0.960 51 T CB 1.071 70.001 68.868 0.103 0.000 0.939 51 T HN 0.568 nan 8.240 nan 0.000 0.439 52 I N 2.591 123.314 120.570 0.256 0.000 2.465 52 I HA 0.306 4.476 4.170 0.000 0.000 0.291 52 I C -0.092 176.129 176.117 0.173 0.000 1.014 52 I CA -0.819 60.627 61.300 0.243 0.000 1.093 52 I CB 2.303 40.483 38.000 0.299 0.000 1.267 52 I HN 0.539 nan 8.210 nan 0.000 0.431 53 T N 5.487 120.128 114.554 0.145 0.000 2.832 53 T HA 0.532 4.882 4.350 0.000 0.000 0.313 53 T C -0.027 174.753 174.700 0.133 0.000 1.035 53 T CA -0.455 61.717 62.100 0.120 0.000 0.950 53 T CB 0.714 69.636 68.868 0.090 0.000 0.984 53 T HN 0.634 nan 8.240 nan 0.000 0.486 54 A N 3.059 125.980 122.820 0.170 0.000 2.291 54 A HA 0.850 5.171 4.320 0.000 0.000 0.311 54 A C 0.987 178.719 177.584 0.248 0.000 1.224 54 A CA -0.018 52.163 52.037 0.241 0.000 0.821 54 A CB 0.191 19.370 19.000 0.298 0.000 1.172 54 A HN 1.202 nan 8.150 nan 0.000 0.494 55 G N 2.086 111.007 108.800 0.201 0.000 2.574 55 G HA2 -0.245 3.715 3.960 0.000 0.000 0.286 55 G HA3 -0.245 3.715 3.960 0.000 0.000 0.286 55 G C 1.057 176.025 174.900 0.114 0.000 1.212 55 G CA 0.888 46.095 45.100 0.178 0.000 0.979 55 G HN 2.018 nan 8.290 nan 0.000 0.557 56 S N 0.395 116.172 115.700 0.128 0.000 2.671 56 S HA 0.394 4.864 4.470 0.000 0.000 0.220 56 S C 0.509 175.160 174.600 0.085 0.000 0.951 56 S CA 1.261 59.513 58.200 0.087 0.000 0.932 56 S CB -0.183 63.063 63.200 0.077 0.000 0.777 56 S HN 1.077 nan 8.310 nan 0.000 0.508 57 K N -0.233 120.229 120.400 0.105 0.000 2.464 57 K HA 0.625 4.946 4.320 0.000 0.000 0.253 57 K C -1.612 175.049 176.600 0.101 0.000 0.933 57 K CA -0.972 55.371 56.287 0.093 0.000 0.801 57 K CB 1.995 34.550 32.500 0.091 0.000 1.271 57 K HN -0.073 nan 8.250 nan 0.000 0.430 58 V N 4.262 124.225 119.914 0.082 0.000 2.334 58 V HA 0.313 4.433 4.120 0.000 0.000 0.267 58 V C -0.239 175.901 176.094 0.077 0.000 1.040 58 V CA -0.592 61.758 62.300 0.083 0.000 0.866 58 V CB 0.363 32.225 31.823 0.064 0.000 1.019 58 V HN 0.646 nan 8.190 nan 0.000 0.468 59 I N 5.029 125.659 120.570 0.100 0.000 2.312 59 I HA 0.391 4.562 4.170 0.000 0.000 0.290 59 I C 0.231 176.374 176.117 0.043 0.000 1.008 59 I CA -0.251 61.097 61.300 0.082 0.000 1.226 59 I CB 1.171 39.246 38.000 0.125 0.000 1.371 59 I HN 0.554 nan 8.210 nan 0.000 0.468 60 Q N 5.465 125.246 119.800 -0.031 0.000 2.230 60 Q HA 0.479 4.820 4.340 0.000 0.000 0.253 60 Q C -0.839 175.008 176.000 -0.256 0.000 0.919 60 Q CA -0.655 55.068 55.803 -0.133 0.000 0.908 60 Q CB 1.908 30.592 28.738 -0.089 0.000 1.245 60 Q HN 0.541 nan 8.270 nan 0.000 0.437 61 N N 1.221 119.588 118.700 -0.555 0.000 2.610 61 N HA 0.423 5.163 4.740 0.000 0.000 0.264 61 N C -1.530 173.646 175.510 -0.558 0.000 1.348 61 N CA -0.546 52.130 53.050 -0.623 0.000 0.819 61 N CB 2.207 40.159 38.487 -0.891 0.000 1.521 61 N HN 0.487 nan 8.380 nan 0.000 0.497 62 E N 0.307 120.385 120.200 -0.205 0.000 2.366 62 E HA 0.601 4.952 4.350 0.000 0.000 0.278 62 E C -1.385 175.314 176.600 0.165 0.000 0.923 62 E CA -0.717 55.642 56.400 -0.069 0.000 0.761 62 E CB 2.462 32.119 29.700 -0.073 0.000 1.231 62 E HN 0.476 nan 8.360 nan 0.000 0.443 63 F N -2.095 117.928 119.950 0.121 0.000 2.770 63 F HA 0.608 5.136 4.527 0.000 0.000 0.313 63 F C -1.347 174.577 175.800 0.206 0.000 1.154 63 F CA -0.777 57.293 58.000 0.116 0.000 0.923 63 F CB 1.322 40.367 39.000 0.076 0.000 1.301 63 F HN 0.182 nan 8.300 nan 0.000 0.449 64 T N 1.966 116.769 114.554 0.415 0.000 2.856 64 T HA 0.620 4.970 4.350 0.000 0.000 0.283 64 T C -0.581 174.330 174.700 0.352 0.000 1.008 64 T CA -0.639 61.668 62.100 0.344 0.000 0.997 64 T CB 2.000 71.051 68.868 0.304 0.000 0.992 64 T HN 0.628 nan 8.240 nan 0.000 0.454 65 V N 2.179 122.246 119.914 0.255 0.000 2.811 65 V HA 0.436 4.557 4.120 0.000 0.000 0.302 65 V C 1.552 177.680 176.094 0.056 0.000 1.063 65 V CA 0.797 63.180 62.300 0.138 0.000 1.088 65 V CB 0.747 32.612 31.823 0.069 0.000 0.982 65 V HN 1.250 nan 8.190 nan 0.000 0.485 66 G N 2.570 111.370 108.800 0.000 0.000 2.179 66 G HA2 -0.250 3.710 3.960 0.000 0.000 0.257 66 G HA3 -0.250 3.710 3.960 0.000 0.000 0.257 66 G C -0.000 174.917 174.900 0.029 0.000 1.010 66 G CA 0.657 45.755 45.100 -0.004 0.000 0.736 66 G HN 1.008 nan 8.290 nan 0.000 0.513 67 E N -0.146 120.081 120.200 0.046 0.000 2.366 67 E HA 0.478 4.828 4.350 0.000 0.000 0.278 67 E C -0.155 176.472 176.600 0.046 0.000 0.923 67 E CA -0.756 55.678 56.400 0.056 0.000 0.761 67 E CB 0.986 30.739 29.700 0.089 0.000 1.231 67 E HN 0.412 nan 8.360 nan 0.000 0.443 68 E N 2.883 123.101 120.200 0.031 0.000 2.289 68 E HA 0.410 4.760 4.350 0.000 0.000 0.278 68 E C -0.923 175.694 176.600 0.027 0.000 1.032 68 E CA -0.504 55.905 56.400 0.014 0.000 0.854 68 E CB 0.801 30.504 29.700 0.005 0.000 1.046 68 E HN 0.478 nan 8.360 nan 0.000 0.409 69 C N 2.450 121.762 119.300 0.019 0.000 3.161 69 C HA 0.497 4.957 4.460 0.000 0.000 0.330 69 C C -0.624 174.359 174.990 -0.012 0.000 1.396 69 C CA -0.812 58.225 59.018 0.032 0.000 1.536 69 C CB 1.361 29.162 27.740 0.101 0.000 1.978 69 C HN 0.980 nan 8.230 nan 0.000 0.454 70 E N 1.092 121.285 120.200 -0.012 0.000 2.129 70 E HA 0.674 5.024 4.350 0.000 0.000 0.268 70 E C -1.704 174.866 176.600 -0.051 0.000 0.900 70 E CA -0.295 56.078 56.400 -0.044 0.000 0.755 70 E CB 0.595 30.277 29.700 -0.030 0.000 1.117 70 E HN 0.576 nan 8.360 nan 0.000 0.410 71 L N 2.966 124.129 121.223 -0.101 0.000 2.325 71 L HA 0.435 4.775 4.340 0.000 0.000 0.278 71 L C 0.282 177.099 176.870 -0.090 0.000 1.023 71 L CA -1.022 53.764 54.840 -0.091 0.000 0.811 71 L CB 1.719 43.701 42.059 -0.129 0.000 1.249 71 L HN 0.686 nan 8.230 nan 0.000 0.431 72 E N 1.510 121.684 120.200 -0.042 0.000 2.313 72 E HA 0.212 4.562 4.350 0.000 0.000 0.276 72 E C -0.466 176.145 176.600 0.018 0.000 1.031 72 E CA -0.501 55.890 56.400 -0.015 0.000 0.857 72 E CB 1.190 30.890 29.700 -0.001 0.000 1.040 72 E HN 0.674 nan 8.360 nan 0.000 0.408 73 T N 1.250 115.823 114.554 0.031 0.000 2.824 73 T HA 0.184 4.534 4.350 0.000 0.000 0.277 73 T C 1.445 176.228 174.700 0.138 0.000 0.975 73 T CA -0.716 61.444 62.100 0.100 0.000 0.966 73 T CB 0.728 69.669 68.868 0.122 0.000 1.054 73 T HN 0.532 nan 8.240 nan 0.000 0.533 74 M N 1.020 120.739 119.600 0.197 0.000 2.700 74 M HA 0.012 4.492 4.480 0.000 0.000 0.249 74 M C 1.445 177.821 176.300 0.125 0.000 1.082 74 M CA 0.968 56.382 55.300 0.189 0.000 1.077 74 M CB -1.089 31.666 32.600 0.258 0.000 1.477 74 M HN 0.927 nan 8.290 nan 0.000 0.529 75 T N -4.792 109.821 114.554 0.098 0.000 3.040 75 T HA 0.470 4.820 4.350 0.000 0.000 0.266 75 T C 1.364 176.092 174.700 0.046 0.000 1.005 75 T CA 0.443 62.578 62.100 0.058 0.000 0.906 75 T CB 0.794 69.685 68.868 0.039 0.000 1.082 75 T HN 0.511 nan 8.240 nan 0.000 0.531 76 G N 1.725 110.556 108.800 0.052 0.000 2.284 76 G HA2 -0.292 3.668 3.960 0.000 0.000 0.247 76 G HA3 -0.292 3.668 3.960 0.000 0.000 0.247 76 G C -0.046 174.867 174.900 0.023 0.000 1.012 76 G CA 0.181 45.302 45.100 0.035 0.000 0.618 76 G HN 0.814 nan 8.290 nan 0.000 0.521 77 E N 1.388 121.603 120.200 0.026 0.000 2.413 77 E HA 0.331 4.681 4.350 0.000 0.000 0.263 77 E C -0.028 176.574 176.600 0.004 0.000 1.015 77 E CA 0.083 56.492 56.400 0.016 0.000 0.916 77 E CB 0.208 29.923 29.700 0.024 0.000 0.947 77 E HN 0.358 nan 8.360 nan 0.000 0.440 78 K N 3.651 124.045 120.400 -0.011 0.000 2.240 78 K HA 0.250 4.570 4.320 0.000 0.000 0.271 78 K C -0.314 176.257 176.600 -0.049 0.000 1.018 78 K CA -0.617 55.650 56.287 -0.034 0.000 0.874 78 K CB 1.544 34.027 32.500 -0.028 0.000 1.098 78 K HN 0.395 nan 8.250 nan 0.000 0.458 79 V N -0.193 119.660 119.914 -0.102 0.000 3.177 79 V HA 0.594 4.715 4.120 0.000 0.000 0.319 79 V C -0.870 175.137 176.094 -0.144 0.000 1.125 79 V CA -0.942 61.290 62.300 -0.113 0.000 1.029 79 V CB 1.652 33.387 31.823 -0.147 0.000 1.119 79 V HN 0.633 nan 8.190 nan 0.000 0.452 80 K N 0.866 121.204 120.400 -0.104 0.000 2.397 80 K HA 0.757 5.077 4.320 0.000 0.000 0.253 80 K C -0.832 175.722 176.600 -0.077 0.000 0.932 80 K CA -0.403 55.831 56.287 -0.088 0.000 0.795 80 K CB 2.052 34.528 32.500 -0.040 0.000 1.159 80 K HN 1.003 nan 8.250 nan 0.000 0.424 81 T N 0.257 114.755 114.554 -0.092 0.000 2.718 81 T HA 0.395 4.746 4.350 0.000 0.000 0.306 81 T C -1.696 172.963 174.700 -0.070 0.000 1.485 81 T CA -0.555 61.514 62.100 -0.051 0.000 0.997 81 T CB 1.469 70.331 68.868 -0.009 0.000 1.504 81 T HN 0.184 nan 8.240 nan 0.000 0.497 82 V N 2.283 122.163 119.914 -0.057 0.000 2.513 82 V HA 0.645 4.765 4.120 0.000 0.000 0.299 82 V C -0.168 175.840 176.094 -0.143 0.000 1.035 82 V CA -0.641 61.612 62.300 -0.078 0.000 0.889 82 V CB 1.736 33.535 31.823 -0.040 0.000 0.988 82 V HN 0.735 nan 8.190 nan 0.000 0.440 83 V N 4.695 124.470 119.914 -0.231 0.000 2.427 83 V HA 0.469 4.589 4.120 0.000 0.000 0.286 83 V C -0.181 175.784 176.094 -0.215 0.000 1.034 83 V CA -0.557 61.536 62.300 -0.345 0.000 0.893 83 V CB 1.502 32.855 31.823 -0.784 0.000 0.982 83 V HN 0.826 nan 8.190 nan 0.000 0.452 84 Q N 2.768 122.452 119.800 -0.195 0.000 2.348 84 Q HA 0.566 4.906 4.340 0.000 0.000 0.271 84 Q C -0.971 174.927 176.000 -0.169 0.000 1.067 84 Q CA -0.945 54.763 55.803 -0.159 0.000 0.839 84 Q CB 2.947 31.612 28.738 -0.121 0.000 1.354 84 Q HN 0.637 nan 8.270 nan 0.000 0.447 85 L N 1.114 122.236 121.223 -0.169 0.000 2.265 85 L HA 0.347 4.687 4.340 0.000 0.000 0.289 85 L C -0.599 176.221 176.870 -0.085 0.000 1.033 85 L CA 0.228 54.996 54.840 -0.119 0.000 0.814 85 L CB 0.844 42.837 42.059 -0.109 0.000 1.203 85 L HN 0.465 nan 8.230 nan 0.000 0.423 86 E N 4.273 124.455 120.200 -0.031 0.000 2.156 86 E HA 0.595 4.945 4.350 0.000 0.000 0.279 86 E C 0.541 177.166 176.600 0.042 0.000 0.965 86 E CA 0.091 56.490 56.400 -0.002 0.000 0.789 86 E CB 1.168 30.862 29.700 -0.009 0.000 1.098 86 E HN 0.993 nan 8.360 nan 0.000 0.397 87 G N 3.989 112.827 108.800 0.062 0.000 2.547 87 G HA2 -0.343 3.617 3.960 0.000 0.000 0.271 87 G HA3 -0.343 3.617 3.960 0.000 0.000 0.271 87 G C 0.236 175.203 174.900 0.112 0.000 1.209 87 G CA 0.449 45.599 45.100 0.083 0.000 0.959 87 G HN 0.753 nan 8.290 nan 0.000 0.563 88 D N -0.248 120.218 120.400 0.110 0.000 2.500 88 D HA 0.140 4.781 4.640 0.000 0.000 0.217 88 D C 1.084 177.475 176.300 0.151 0.000 1.159 88 D CA 0.891 54.973 54.000 0.137 0.000 0.828 88 D CB -0.227 40.635 40.800 0.104 0.000 1.039 88 D HN 0.648 nan 8.370 nan 0.000 0.512 89 N N 0.401 119.187 118.700 0.143 0.000 2.240 89 N HA 0.075 4.815 4.740 0.000 0.000 0.240 89 N C -0.478 175.207 175.510 0.292 0.000 1.277 89 N CA -0.287 52.851 53.050 0.146 0.000 0.873 89 N CB 0.697 39.185 38.487 0.001 0.000 1.222 89 N HN -0.034 nan 8.380 nan 0.000 0.507 90 K N 1.067 121.615 120.400 0.248 0.000 2.443 90 K HA 0.448 4.769 4.320 0.000 0.000 0.252 90 K C -1.044 175.566 176.600 0.016 0.000 0.933 90 K CA -0.538 55.829 56.287 0.133 0.000 0.792 90 K CB 2.747 35.273 32.500 0.044 0.000 1.185 90 K HN -0.006 nan 8.250 nan 0.000 0.425 91 L N 3.459 124.621 121.223 -0.103 0.000 2.294 91 L HA 0.439 4.779 4.340 0.000 0.000 0.283 91 L C -0.618 176.121 176.870 -0.219 0.000 1.015 91 L CA -1.052 53.633 54.840 -0.258 0.000 0.831 91 L CB 1.516 43.290 42.059 -0.475 0.000 1.217 91 L HN 0.241 nan 8.230 nan 0.000 0.420 92 V N 2.007 121.808 119.914 -0.188 0.000 2.581 92 V HA 0.725 4.846 4.120 0.000 0.000 0.303 92 V C -0.019 175.980 176.094 -0.158 0.000 1.041 92 V CA -0.399 61.811 62.300 -0.150 0.000 0.907 92 V CB 2.068 33.831 31.823 -0.099 0.000 0.994 92 V HN 0.767 nan 8.190 nan 0.000 0.442 93 T N 2.071 116.558 114.554 -0.111 0.000 2.885 93 T HA 0.604 4.954 4.350 0.000 0.000 0.322 93 T C -1.171 173.537 174.700 0.013 0.000 1.387 93 T CA -0.222 61.849 62.100 -0.048 0.000 1.041 93 T CB 1.981 70.817 68.868 -0.054 0.000 1.287 93 T HN 0.789 nan 8.240 nan 0.000 0.491 94 T N 3.604 118.200 114.554 0.070 0.000 2.916 94 T HA 0.807 5.157 4.350 0.000 0.000 0.298 94 T C -1.404 173.380 174.700 0.140 0.000 1.031 94 T CA -0.628 61.469 62.100 -0.006 0.000 0.993 94 T CB 0.717 69.564 68.868 -0.035 0.000 1.045 94 T HN 0.649 nan 8.240 nan 0.000 0.454 95 F N -0.769 119.169 119.950 -0.020 0.000 2.725 95 F HA 0.595 5.122 4.527 0.000 0.000 0.309 95 F C -0.066 175.733 175.800 -0.002 0.000 1.132 95 F CA -1.528 56.464 58.000 -0.013 0.000 0.957 95 F CB 1.143 40.135 39.000 -0.014 0.000 1.286 95 F HN 0.469 nan 8.300 nan 0.000 0.440 96 K N 1.875 122.351 120.400 0.126 0.000 3.016 96 K HA -0.270 4.050 4.320 0.000 0.000 0.262 96 K C -0.125 176.426 176.600 -0.082 0.000 1.043 96 K CA 1.093 57.402 56.287 0.037 0.000 0.761 96 K CB -1.403 31.159 32.500 0.103 0.000 1.230 96 K HN 0.888 nan 8.250 nan 0.000 0.485 97 N N -1.218 117.430 118.700 -0.087 0.000 2.741 97 N HA -0.208 4.532 4.740 0.000 0.000 0.250 97 N C -0.376 175.048 175.510 -0.144 0.000 1.115 97 N CA 1.695 54.688 53.050 -0.096 0.000 0.724 97 N CB -1.036 37.409 38.487 -0.069 0.000 1.090 97 N HN 0.481 nan 8.380 nan 0.000 0.558 98 I N 0.359 120.772 120.570 -0.261 0.000 2.474 98 I HA 0.252 4.422 4.170 0.000 0.000 0.294 98 I C 0.436 176.371 176.117 -0.304 0.000 1.005 98 I CA -0.699 60.436 61.300 -0.275 0.000 1.113 98 I CB 2.313 40.073 38.000 -0.400 0.000 1.289 98 I HN -0.141 nan 8.210 nan 0.000 0.436 99 K N 4.333 124.635 120.400 -0.163 0.000 2.293 99 K HA 0.375 4.695 4.320 0.000 0.000 0.267 99 K C -0.630 175.894 176.600 -0.127 0.000 1.010 99 K CA -0.203 56.000 56.287 -0.140 0.000 0.875 99 K CB 1.349 33.799 32.500 -0.083 0.000 1.106 99 K HN 0.628 nan 8.250 nan 0.000 0.450 100 S N 3.649 119.265 115.700 -0.140 0.000 2.442 100 S HA 0.436 4.906 4.470 0.000 0.000 0.297 100 S C -0.937 173.591 174.600 -0.120 0.000 1.131 100 S CA -0.626 57.504 58.200 -0.118 0.000 1.092 100 S CB 0.890 64.049 63.200 -0.069 0.000 0.998 100 S HN 0.336 nan 8.310 nan 0.000 0.478 101 V N 5.111 124.950 119.914 -0.126 0.000 2.483 101 V HA 0.470 4.590 4.120 0.000 0.000 0.297 101 V C -0.183 175.836 176.094 -0.126 0.000 1.027 101 V CA -0.703 61.528 62.300 -0.115 0.000 0.855 101 V CB 1.928 33.701 31.823 -0.083 0.000 0.995 101 V HN 0.923 nan 8.190 nan 0.000 0.424 102 T N 4.539 119.018 114.554 -0.125 0.000 2.758 102 T HA 0.489 4.839 4.350 0.000 0.000 0.285 102 T C -0.470 174.239 174.700 0.014 0.000 0.981 102 T CA -0.358 61.682 62.100 -0.100 0.000 0.965 102 T CB 1.257 70.027 68.868 -0.163 0.000 0.927 102 T HN 0.786 nan 8.240 nan 0.000 0.448 103 E N 2.835 123.045 120.200 0.017 0.000 2.234 103 E HA 0.478 4.828 4.350 0.000 0.000 0.266 103 E C -1.421 175.192 176.600 0.022 0.000 0.877 103 E CA -0.924 55.508 56.400 0.054 0.000 0.758 103 E CB 1.255 30.956 29.700 0.002 0.000 1.170 103 E HN 0.322 nan 8.360 nan 0.000 0.415 104 L N 5.040 126.263 121.223 0.001 0.000 2.257 104 L HA 0.422 4.762 4.340 0.000 0.000 0.290 104 L C -1.291 175.518 176.870 -0.101 0.000 1.044 104 L CA -0.223 54.535 54.840 -0.136 0.000 0.810 104 L CB 0.765 42.555 42.059 -0.448 0.000 1.193 104 L HN 0.450 nan 8.230 nan 0.000 0.425 105 N N 4.765 123.423 118.700 -0.071 0.000 2.623 105 N HA 0.495 5.236 4.740 0.000 0.000 0.256 105 N C 0.454 175.943 175.510 -0.035 0.000 1.045 105 N CA 0.532 53.554 53.050 -0.046 0.000 0.863 105 N CB 1.626 40.094 38.487 -0.032 0.000 1.182 105 N HN 0.923 nan 8.380 nan 0.000 0.523 106 G N 2.729 111.506 108.800 -0.039 0.000 2.543 106 G HA2 -0.317 3.643 3.960 0.000 0.000 0.286 106 G HA3 -0.317 3.643 3.960 0.000 0.000 0.286 106 G C 0.134 175.030 174.900 -0.006 0.000 1.153 106 G CA 0.214 45.301 45.100 -0.022 0.000 0.968 106 G HN 0.492 nan 8.290 nan 0.000 0.544 107 D N 1.164 121.576 120.400 0.020 0.000 2.340 107 D HA 0.252 4.892 4.640 0.000 0.000 0.217 107 D C 0.785 177.151 176.300 0.109 0.000 1.081 107 D CA 0.255 54.295 54.000 0.066 0.000 0.842 107 D CB 0.343 41.171 40.800 0.048 0.000 0.934 107 D HN 0.318 nan 8.370 nan 0.000 0.511 108 I N 1.527 122.125 120.570 0.046 0.000 2.412 108 I HA 0.327 4.497 4.170 0.000 0.000 0.296 108 I C 0.298 176.386 176.117 -0.048 0.000 0.987 108 I CA -0.603 60.710 61.300 0.022 0.000 1.180 108 I CB 2.094 40.094 38.000 0.001 0.000 1.340 108 I HN -0.249 nan 8.210 nan 0.000 0.455 109 I N 4.325 124.824 120.570 -0.118 0.000 2.474 109 I HA 0.345 4.515 4.170 0.000 0.000 0.294 109 I C -0.329 175.699 176.117 -0.148 0.000 1.005 109 I CA -0.176 61.001 61.300 -0.204 0.000 1.113 109 I CB 2.422 40.129 38.000 -0.489 0.000 1.289 109 I HN 0.543 nan 8.210 nan 0.000 0.436 110 T N 5.563 120.044 114.554 -0.122 0.000 2.840 110 T HA 0.266 4.616 4.350 0.000 0.000 0.287 110 T C -0.253 174.361 174.700 -0.143 0.000 0.991 110 T CA -0.649 61.380 62.100 -0.119 0.000 0.964 110 T CB 1.092 69.909 68.868 -0.085 0.000 0.954 110 T HN 0.466 nan 8.240 nan 0.000 0.438 111 N N 2.844 121.427 118.700 -0.195 0.000 2.479 111 N HA 0.276 5.016 4.740 0.000 0.000 0.261 111 N C -1.118 174.224 175.510 -0.281 0.000 0.979 111 N CA -0.317 52.593 53.050 -0.233 0.000 0.930 111 N CB 1.284 39.605 38.487 -0.276 0.000 1.172 111 N HN 0.446 nan 8.380 nan 0.000 0.499 112 T N 3.724 118.150 114.554 -0.214 0.000 2.794 112 T HA 0.461 4.811 4.350 0.000 0.000 0.280 112 T C 0.177 174.768 174.700 -0.182 0.000 0.987 112 T CA -0.353 61.630 62.100 -0.196 0.000 0.993 112 T CB 1.217 70.016 68.868 -0.114 0.000 0.939 112 T HN 0.422 nan 8.240 nan 0.000 0.449 113 M N 3.345 122.834 119.600 -0.184 0.000 2.106 113 M HA 0.304 4.784 4.480 0.000 0.000 0.288 113 M C -0.125 176.213 176.300 0.063 0.000 0.941 113 M CA -0.651 54.591 55.300 -0.096 0.000 0.934 113 M CB 1.841 34.334 32.600 -0.178 0.000 1.551 113 M HN 0.723 nan 8.290 nan 0.000 0.437 114 T N 1.392 115.990 114.554 0.073 0.000 2.795 114 T HA 0.689 5.040 4.350 0.000 0.000 0.282 114 T C -0.922 173.857 174.700 0.131 0.000 0.980 114 T CA -0.780 61.393 62.100 0.121 0.000 1.012 114 T CB 1.338 70.233 68.868 0.044 0.000 0.936 114 T HN 0.506 nan 8.240 nan 0.000 0.457 115 L N 4.599 125.919 121.223 0.163 0.000 2.366 115 L HA 0.660 5.000 4.340 0.000 0.000 0.266 115 L C 0.770 177.636 176.870 -0.007 0.000 1.010 115 L CA 1.216 56.072 54.840 0.026 0.000 0.879 115 L CB 0.194 42.185 42.059 -0.113 0.000 1.228 115 L HN 1.253 nan 8.230 nan 0.000 0.439 116 G N 4.164 112.953 108.800 -0.018 0.000 2.557 116 G HA2 -0.379 3.582 3.960 0.000 0.000 0.292 116 G HA3 -0.379 3.582 3.960 0.000 0.000 0.292 116 G C 0.492 175.391 174.900 -0.000 0.000 1.162 116 G CA 0.584 45.673 45.100 -0.020 0.000 0.964 116 G HN 0.525 nan 8.290 nan 0.000 0.541 117 D N 1.110 121.511 120.400 0.001 0.000 2.349 117 D HA 0.303 4.943 4.640 0.000 0.000 0.214 117 D C 1.034 177.354 176.300 0.033 0.000 1.063 117 D CA 0.091 54.099 54.000 0.012 0.000 0.847 117 D CB 0.176 40.978 40.800 0.004 0.000 0.933 117 D HN 0.522 nan 8.370 nan 0.000 0.513 118 I N 1.155 121.755 120.570 0.050 0.000 2.342 118 I HA 0.147 4.317 4.170 0.000 0.000 0.291 118 I C -0.191 176.022 176.117 0.159 0.000 1.010 118 I CA -0.562 60.800 61.300 0.103 0.000 1.308 118 I CB 1.671 39.744 38.000 0.122 0.000 1.400 118 I HN -0.333 nan 8.210 nan 0.000 0.488 119 V N 7.575 127.576 119.914 0.146 0.000 2.235 119 V HA 0.161 4.281 4.120 0.000 0.000 0.266 119 V C -0.012 176.180 176.094 0.164 0.000 1.055 119 V CA -0.483 61.894 62.300 0.128 0.000 0.844 119 V CB 0.237 32.099 31.823 0.066 0.000 1.097 119 V HN 0.551 nan 8.190 nan 0.000 0.453 120 F N 4.268 124.181 119.950 -0.060 0.000 2.518 120 F HA 0.229 4.756 4.527 0.000 0.000 0.375 120 F C 0.630 176.312 175.800 -0.197 0.000 1.097 120 F CA -0.016 57.839 58.000 -0.243 0.000 1.108 120 F CB 0.185 38.632 39.000 -0.921 0.000 1.078 120 F HN 0.349 nan 8.300 nan 0.000 0.564 121 K N 6.755 127.130 120.400 -0.041 0.000 2.292 121 K HA 0.496 4.816 4.320 0.000 0.000 0.257 121 K C -1.107 175.335 176.600 -0.263 0.000 0.940 121 K CA -0.752 55.413 56.287 -0.203 0.000 0.811 121 K CB 1.199 33.657 32.500 -0.069 0.000 1.120 121 K HN 0.659 nan 8.250 nan 0.000 0.428 122 R N 4.536 124.834 120.500 -0.337 0.000 2.561 122 R HA 0.490 4.830 4.340 0.000 0.000 0.297 122 R C -0.763 175.438 176.300 -0.163 0.000 0.969 122 R CA -0.713 55.236 56.100 -0.251 0.000 0.879 122 R CB 1.438 31.535 30.300 -0.339 0.000 1.178 122 R HN 0.523 nan 8.270 nan 0.000 0.445 123 I N 1.707 122.218 120.570 -0.098 0.000 2.389 123 I HA 0.362 4.532 4.170 0.000 0.000 0.288 123 I C -0.392 175.700 176.117 -0.041 0.000 0.999 123 I CA -0.580 60.677 61.300 -0.071 0.000 1.129 123 I CB 2.060 40.033 38.000 -0.045 0.000 1.288 123 I HN 0.471 nan 8.210 nan 0.000 0.444 124 S N 5.037 120.715 115.700 -0.037 0.000 2.536 124 S HA 0.514 4.985 4.470 0.000 0.000 0.287 124 S C -0.675 173.983 174.600 0.096 0.000 1.101 124 S CA -0.952 57.267 58.200 0.032 0.000 0.950 124 S CB 2.270 65.502 63.200 0.053 0.000 1.056 124 S HN 0.663 nan 8.310 nan 0.000 0.481 125 K N 1.123 121.607 120.400 0.141 0.000 2.164 125 K HA 0.524 4.844 4.320 0.000 0.000 0.258 125 K C -0.278 176.464 176.600 0.237 0.000 0.951 125 K CA -0.909 55.476 56.287 0.164 0.000 0.844 125 K CB 1.435 33.982 32.500 0.077 0.000 1.099 125 K HN 0.469 nan 8.250 nan 0.000 0.435 126 R N 3.518 124.163 120.500 0.242 0.000 2.543 126 R HA 0.241 4.581 4.340 0.000 0.000 0.277 126 R C -0.089 176.162 176.300 -0.083 0.000 1.074 126 R CA -0.262 55.811 56.100 -0.045 0.000 1.076 126 R CB 0.274 30.538 30.300 -0.059 0.000 0.993 126 R HN 0.933 nan 8.270 nan 0.000 0.459 127 I N 0.000 120.470 120.570 -0.167 0.000 2.984 127 I HA 0.000 4.170 4.170 0.000 0.000 0.288 127 I CA 0.000 61.243 61.300 -0.095 0.000 1.566 127 I CB 0.000 37.965 38.000 -0.059 0.000 1.214 127 I HN 0.000 nan 8.210 nan 0.000 0.494