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 2fpr_1_A DATA FIRST_RESID 3 DATA SEQUENCE SQKYLFIDRD GTLISEPXXD FQVDRFDKLA FEPGVIPQLL KLQKAGYKLV DATA SEQUENCE MITNQDGLGT QSFPQADFDG PHNLMMQIFT SQGVQFDEVL ICPHLPADEC DATA SEQUENCE DCRKPKVKLV ERYLXXXXMD RANSYVIGDR ATDIQLAENM GINGLRYDRE DATA SEQUENCE TLNWPMIGEQ LT 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.585 174.600 -0.024 0.000 1.055 3 S CA 0.000 58.203 58.200 0.006 0.000 1.107 3 S CB 0.000 63.224 63.200 0.040 0.000 0.593 4 Q N 1.495 121.276 119.800 -0.032 0.000 2.297 4 Q HA 0.353 4.709 4.340 0.027 0.000 0.267 4 Q C -0.762 175.112 176.000 -0.209 0.000 1.006 4 Q CA 0.569 56.258 55.803 -0.190 0.000 0.896 4 Q CB 0.459 29.003 28.738 -0.323 0.000 1.186 4 Q HN 0.537 nan 8.270 nan 0.000 0.392 5 K N 3.658 123.898 120.400 -0.266 0.000 2.339 5 K HA 0.189 4.525 4.320 0.027 0.000 0.286 5 K C -0.980 175.505 176.600 -0.192 0.000 1.050 5 K CA -0.089 56.112 56.287 -0.143 0.000 0.956 5 K CB 0.581 32.881 32.500 -0.335 0.000 0.990 5 K HN 0.526 nan 8.250 nan 0.000 0.475 6 Y N 1.742 122.140 120.300 0.164 0.000 2.468 6 Y HA 0.398 4.965 4.550 0.027 0.000 0.342 6 Y C -0.147 175.758 175.900 0.008 0.000 1.021 6 Y CA -0.941 57.138 58.100 -0.035 0.000 1.079 6 Y CB 1.468 39.724 38.460 -0.341 0.000 1.226 6 Y HN 0.259 nan 8.280 nan 0.000 0.460 7 L N 3.789 125.018 121.223 0.010 0.000 2.319 7 L HA 0.462 4.818 4.340 0.027 0.000 0.281 7 L C -1.431 175.309 176.870 -0.216 0.000 1.005 7 L CA -0.525 54.318 54.840 0.004 0.000 0.828 7 L CB 0.980 43.041 42.059 0.003 0.000 1.227 7 L HN 0.490 nan 8.230 nan 0.000 0.415 8 F N 4.459 124.474 119.950 0.107 0.000 2.350 8 F HA 0.482 5.025 4.527 0.026 0.000 0.365 8 F C 0.280 176.120 175.800 0.068 0.000 1.122 8 F CA -0.341 57.678 58.000 0.031 0.000 1.139 8 F CB 0.760 39.728 39.000 -0.054 0.000 1.220 8 F HN 0.225 nan 8.300 nan 0.000 0.499 9 I N 2.476 123.164 120.570 0.196 0.000 2.406 9 I HA 0.213 4.399 4.170 0.027 0.000 0.290 9 I C -0.204 175.976 176.117 0.106 0.000 0.999 9 I CA -0.955 60.450 61.300 0.175 0.000 1.124 9 I CB 1.551 39.693 38.000 0.236 0.000 1.289 9 I HN 0.413 nan 8.210 nan 0.000 0.441 10 D N 4.597 125.051 120.400 0.091 0.000 2.400 10 D HA 0.049 4.706 4.640 0.027 0.000 0.238 10 D C 0.974 177.292 176.300 0.029 0.000 1.157 10 D CA 0.358 54.390 54.000 0.054 0.000 0.889 10 D CB 1.336 42.167 40.800 0.052 0.000 1.199 10 D HN 0.469 nan 8.370 nan 0.000 0.436 11 R N 1.036 121.550 120.500 0.023 0.000 2.024 11 R HA 0.025 4.381 4.340 0.027 0.000 0.216 11 R C -0.292 176.027 176.300 0.033 0.000 1.259 11 R CA 0.185 56.293 56.100 0.014 0.000 1.001 11 R CB 0.014 30.343 30.300 0.047 0.000 0.881 11 R HN 0.521 nan 8.270 nan 0.000 0.459 12 D N -0.125 120.315 120.400 0.066 0.000 2.371 12 D HA 0.217 4.874 4.640 0.027 0.000 0.256 12 D C 0.532 176.883 176.300 0.085 0.000 1.193 12 D CA 1.139 55.187 54.000 0.081 0.000 0.881 12 D CB 1.139 42.008 40.800 0.116 0.000 1.143 12 D HN 0.654 nan 8.370 nan 0.000 0.473 13 G N 1.929 110.780 108.800 0.085 0.000 2.176 13 G HA2 -0.314 3.662 3.960 0.027 0.000 0.253 13 G HA3 -0.314 3.662 3.960 0.027 0.000 0.253 13 G C 1.000 175.954 174.900 0.091 0.000 0.979 13 G CA 0.732 45.904 45.100 0.121 0.000 0.641 13 G HN 0.550 nan 8.290 nan 0.000 0.530 14 T N -0.679 113.851 114.554 -0.040 0.000 3.321 14 T HA 0.315 4.681 4.350 0.027 0.000 0.251 14 T C 2.275 176.887 174.700 -0.147 0.000 0.999 14 T CA 0.762 62.679 62.100 -0.305 0.000 1.186 14 T CB -0.004 68.785 68.868 -0.131 0.000 1.163 14 T HN 0.110 nan 8.240 nan 0.000 0.399 15 L N 1.216 122.446 121.223 0.011 0.000 2.168 15 L HA 0.426 4.782 4.340 0.027 0.000 0.203 15 L C 0.870 177.691 176.870 -0.082 0.000 1.078 15 L CA 0.640 55.507 54.840 0.045 0.000 0.780 15 L CB -0.020 42.050 42.059 0.018 0.000 0.939 15 L HN 0.370 nan 8.230 nan 0.000 0.451 16 I N -5.130 115.382 120.570 -0.096 0.000 3.002 16 I HA 0.446 4.632 4.170 0.027 0.000 0.310 16 I C -0.194 175.931 176.117 0.014 0.000 1.087 16 I CA -0.795 60.437 61.300 -0.113 0.000 1.017 16 I CB 1.905 39.798 38.000 -0.177 0.000 1.226 16 I HN -0.287 nan 8.210 nan 0.000 0.443 17 S N 1.552 117.282 115.700 0.050 0.000 2.572 17 S HA 0.080 4.566 4.470 0.027 0.000 0.279 17 S C -0.144 174.493 174.600 0.062 0.000 1.341 17 S CA -0.352 57.895 58.200 0.077 0.000 1.043 17 S CB 0.440 63.688 63.200 0.080 0.000 0.887 17 S HN 0.663 nan 8.310 nan 0.000 0.516 18 E N 2.599 122.844 120.200 0.075 0.000 2.115 18 E HA 0.289 4.655 4.350 0.027 0.000 0.282 18 E C -2.138 174.466 176.600 0.006 0.000 0.987 18 E CA -1.863 54.581 56.400 0.074 0.000 0.797 18 E CB 0.428 30.209 29.700 0.136 0.000 1.086 18 E HN 0.302 nan 8.360 nan 0.000 0.397 23 F N 0.776 120.678 119.950 -0.080 0.000 3.069 23 F HA -0.255 4.286 4.527 0.023 0.000 0.285 23 F C -0.009 175.703 175.800 -0.147 0.000 0.827 23 F CA 1.069 59.021 58.000 -0.080 0.000 1.108 23 F CB -2.342 36.623 39.000 -0.057 0.000 1.252 23 F HN 0.224 nan 8.300 nan 0.000 0.483 24 Q N -0.341 119.382 119.800 -0.127 0.000 2.304 24 Q HA 0.592 4.948 4.340 0.027 0.000 0.270 24 Q C -0.540 175.348 176.000 -0.188 0.000 1.035 24 Q CA -0.911 54.685 55.803 -0.345 0.000 0.781 24 Q CB 2.987 31.231 28.738 -0.823 0.000 1.261 24 Q HN 0.057 nan 8.270 nan 0.000 0.444 25 V N 3.335 123.231 119.914 -0.031 0.000 2.223 25 V HA 0.015 4.151 4.120 0.027 0.000 0.249 25 V C 0.136 176.286 176.094 0.093 0.000 1.233 25 V CA 0.137 62.454 62.300 0.028 0.000 1.131 25 V CB -0.458 31.398 31.823 0.054 0.000 1.298 25 V HN 0.761 nan 8.190 nan 0.000 0.498 26 D N 2.234 122.656 120.400 0.037 0.000 2.431 26 D HA 0.135 4.791 4.640 0.027 0.000 0.213 26 D C 0.554 176.863 176.300 0.015 0.000 1.130 26 D CA -0.261 53.829 54.000 0.150 0.000 0.834 26 D CB 0.503 41.384 40.800 0.134 0.000 0.985 26 D HN 0.446 nan 8.370 nan 0.000 0.504 27 R N -0.765 119.706 120.500 -0.048 0.000 2.698 27 R HA 0.348 4.704 4.340 0.027 0.000 0.275 27 R C -0.162 176.096 176.300 -0.070 0.000 1.001 27 R CA -0.793 55.269 56.100 -0.062 0.000 0.896 27 R CB 1.100 31.410 30.300 0.016 0.000 1.218 27 R HN -0.217 nan 8.270 nan 0.000 0.462 28 F N 1.369 121.336 119.950 0.029 0.000 2.161 28 F HA -0.228 4.317 4.527 0.030 0.000 0.300 28 F C 2.169 177.979 175.800 0.017 0.000 1.089 28 F CA 1.892 59.903 58.000 0.019 0.000 1.282 28 F CB -0.091 38.915 39.000 0.011 0.000 1.010 28 F HN 0.647 nan 8.300 nan 0.000 0.485 29 D N -0.055 120.463 120.400 0.197 0.000 2.378 29 D HA -0.128 4.528 4.640 0.027 0.000 0.227 29 D C 1.162 177.505 176.300 0.072 0.000 1.012 29 D CA 0.777 54.845 54.000 0.112 0.000 0.905 29 D CB -0.668 40.181 40.800 0.082 0.000 0.895 29 D HN 0.261 nan 8.370 nan 0.000 0.532 30 K N -0.689 119.747 120.400 0.061 0.000 2.358 30 K HA 0.170 4.506 4.320 0.027 0.000 0.197 30 K C 0.206 176.835 176.600 0.049 0.000 1.025 30 K CA -0.566 55.742 56.287 0.034 0.000 1.104 30 K CB 0.574 33.075 32.500 0.003 0.000 0.855 30 K HN 0.064 nan 8.250 nan 0.000 0.531 31 L N 1.425 122.696 121.223 0.081 0.000 2.319 31 L HA 0.350 4.706 4.340 0.027 0.000 0.280 31 L C -0.839 176.111 176.870 0.134 0.000 1.099 31 L CA 0.035 54.939 54.840 0.106 0.000 0.828 31 L CB 0.755 42.902 42.059 0.146 0.000 1.150 31 L HN 0.064 nan 8.230 nan 0.000 0.442 32 A N 4.514 127.424 122.820 0.150 0.000 2.488 32 A HA 0.604 4.940 4.320 0.027 0.000 0.295 32 A C -1.283 176.448 177.584 0.245 0.000 1.045 32 A CA -0.528 51.623 52.037 0.190 0.000 0.703 32 A CB 0.472 19.544 19.000 0.118 0.000 1.271 32 A HN 0.456 nan 8.150 nan 0.000 0.400 33 F N 1.504 121.448 119.950 -0.011 0.000 2.389 33 F HA 0.376 4.918 4.527 0.025 0.000 0.337 33 F C 1.123 176.961 175.800 0.063 0.000 1.112 33 F CA 0.047 58.041 58.000 -0.010 0.000 1.192 33 F CB 0.943 39.882 39.000 -0.102 0.000 1.185 33 F HN 0.518 nan 8.300 nan 0.000 0.552 34 E N 3.097 123.419 120.200 0.203 0.000 2.383 34 E HA 0.169 4.535 4.350 0.027 0.000 0.264 34 E C -2.280 174.514 176.600 0.323 0.000 1.050 34 E CA -1.821 54.751 56.400 0.287 0.000 0.896 34 E CB 0.300 30.211 29.700 0.352 0.000 0.982 34 E HN 0.191 nan 8.360 nan 0.000 0.424 35 P HA 0.037 nan 4.420 nan 0.000 0.264 35 P C 0.595 178.079 177.300 0.306 0.000 1.193 35 P CA 0.751 64.007 63.100 0.261 0.000 0.763 35 P CB 0.429 32.261 31.700 0.220 0.000 0.810 36 G N 2.057 110.974 108.800 0.194 0.000 2.189 36 G HA2 -0.334 3.642 3.960 0.027 0.000 0.267 36 G HA3 -0.334 3.642 3.960 0.027 0.000 0.267 36 G C 1.044 175.979 174.900 0.057 0.000 0.975 36 G CA 0.252 45.447 45.100 0.159 0.000 0.644 36 G HN 0.511 nan 8.290 nan 0.000 0.537 37 V N 0.602 120.476 119.914 -0.066 0.000 2.332 37 V HA -0.153 3.983 4.120 0.027 0.000 0.248 37 V C 2.603 178.547 176.094 -0.249 0.000 1.055 37 V CA 2.746 64.715 62.300 -0.551 0.000 1.038 37 V CB -0.303 31.259 31.823 -0.435 0.000 0.651 37 V HN 0.588 nan 8.190 nan 0.000 0.450 38 I N 0.818 121.396 120.570 0.014 0.000 2.110 38 I HA -0.075 4.111 4.170 0.027 0.000 0.236 38 I C 0.049 176.160 176.117 -0.010 0.000 1.068 38 I CA 1.629 62.970 61.300 0.069 0.000 1.333 38 I CB -1.763 36.277 38.000 0.066 0.000 1.054 38 I HN 0.336 nan 8.210 nan 0.000 0.402 39 P HA -0.185 nan 4.420 nan 0.000 0.216 39 P C 1.330 178.622 177.300 -0.013 0.000 1.150 39 P CA 1.512 64.610 63.100 -0.004 0.000 0.837 39 P CB -0.143 31.566 31.700 0.016 0.000 0.786 40 Q N -0.408 119.376 119.800 -0.027 0.000 2.123 40 Q HA 0.020 4.376 4.340 0.027 0.000 0.199 40 Q C 2.528 178.481 176.000 -0.079 0.000 0.966 40 Q CA 0.930 56.732 55.803 -0.002 0.000 0.845 40 Q CB -0.942 27.874 28.738 0.130 0.000 0.907 40 Q HN 0.364 nan 8.270 nan 0.000 0.439 41 L N 0.282 121.373 121.223 -0.220 0.000 2.083 41 L HA -0.155 4.201 4.340 0.027 0.000 0.209 41 L C 2.391 179.172 176.870 -0.147 0.000 1.083 41 L CA 0.725 55.414 54.840 -0.252 0.000 0.752 41 L CB -0.482 41.341 42.059 -0.394 0.000 0.899 41 L HN 0.177 nan 8.230 nan 0.000 0.433 42 L N -0.108 121.058 121.223 -0.094 0.000 2.046 42 L HA -0.260 4.096 4.340 0.027 0.000 0.208 42 L C 2.717 179.569 176.870 -0.030 0.000 1.077 42 L CA 1.451 56.257 54.840 -0.057 0.000 0.747 42 L CB -0.524 41.516 42.059 -0.031 0.000 0.896 42 L HN 0.271 nan 8.230 nan 0.000 0.432 43 K N 0.650 121.042 120.400 -0.014 0.000 2.063 43 K HA -0.192 4.144 4.320 0.027 0.000 0.208 43 K C 2.150 178.773 176.600 0.039 0.000 1.048 43 K CA 1.371 57.667 56.287 0.015 0.000 0.928 43 K CB -0.087 32.429 32.500 0.027 0.000 0.713 43 K HN 0.211 nan 8.250 nan 0.000 0.442 44 L N 0.708 121.949 121.223 0.029 0.000 2.093 44 L HA -0.188 4.168 4.340 0.027 0.000 0.208 44 L C 2.657 179.621 176.870 0.157 0.000 1.085 44 L CA 1.251 56.148 54.840 0.094 0.000 0.755 44 L CB -0.341 41.692 42.059 -0.044 0.000 0.904 44 L HN 0.305 nan 8.230 nan 0.000 0.435 45 Q N 0.021 119.839 119.800 0.030 0.000 2.084 45 Q HA -0.223 4.133 4.340 0.027 0.000 0.202 45 Q C 2.201 178.203 176.000 0.003 0.000 0.978 45 Q CA 1.448 57.250 55.803 -0.002 0.000 0.844 45 Q CB -0.018 28.680 28.738 -0.066 0.000 0.898 45 Q HN 0.453 nan 8.270 nan 0.000 0.426 46 K N 0.117 120.522 120.400 0.007 0.000 2.148 46 K HA -0.063 4.273 4.320 0.027 0.000 0.204 46 K C 1.779 178.381 176.600 0.003 0.000 1.050 46 K CA 1.024 57.310 56.287 -0.000 0.000 0.942 46 K CB -0.027 32.474 32.500 0.003 0.000 0.724 46 K HN 0.091 nan 8.250 nan 0.000 0.446 47 A N 0.501 123.346 122.820 0.041 0.000 2.235 47 A HA 0.152 4.488 4.320 0.027 0.000 0.208 47 A C 1.340 178.865 177.584 -0.100 0.000 1.172 47 A CA 0.912 52.965 52.037 0.026 0.000 0.786 47 A CB -0.342 18.744 19.000 0.144 0.000 0.804 47 A HN 0.434 nan 8.150 nan 0.000 0.479 48 G N -2.558 106.183 108.800 -0.100 0.000 2.144 48 G HA2 -0.250 3.727 3.960 0.027 0.000 0.218 48 G HA3 -0.250 3.727 3.960 0.027 0.000 0.218 48 G C -0.121 174.605 174.900 -0.290 0.000 0.988 48 G CA 0.039 45.020 45.100 -0.198 0.000 0.659 48 G HN 0.399 nan 8.290 nan 0.000 0.522 49 Y N 1.163 121.410 120.300 -0.087 0.000 2.319 49 Y HA 0.560 5.127 4.550 0.027 0.000 0.328 49 Y C 0.978 176.783 175.900 -0.158 0.000 1.133 49 Y CA -0.291 57.741 58.100 -0.113 0.000 1.265 49 Y CB 0.861 39.284 38.460 -0.062 0.000 1.218 49 Y HN -0.136 nan 8.280 nan 0.000 0.508 50 K N 4.184 124.533 120.400 -0.085 0.000 2.130 50 K HA 0.498 4.834 4.320 0.027 0.000 0.268 50 K C -0.885 175.719 176.600 0.007 0.000 0.983 50 K CA -0.507 55.729 56.287 -0.085 0.000 0.893 50 K CB 1.461 33.856 32.500 -0.176 0.000 1.066 50 K HN 0.637 nan 8.250 nan 0.000 0.450 51 L N 1.934 123.134 121.223 -0.039 0.000 2.329 51 L HA 0.561 4.917 4.340 0.027 0.000 0.279 51 L C -0.409 176.503 176.870 0.070 0.000 1.014 51 L CA -1.236 53.558 54.840 -0.077 0.000 0.814 51 L CB 1.724 43.549 42.059 -0.390 0.000 1.257 51 L HN 0.085 nan 8.230 nan 0.000 0.424 52 V N 3.609 123.552 119.914 0.048 0.000 2.623 52 V HA 0.375 4.511 4.120 0.027 0.000 0.304 52 V C -0.201 175.976 176.094 0.137 0.000 1.054 52 V CA -0.375 61.964 62.300 0.065 0.000 0.882 52 V CB 2.138 33.793 31.823 -0.281 0.000 1.002 52 V HN 0.778 nan 8.190 nan 0.000 0.424 53 M N 5.569 125.224 119.600 0.093 0.000 2.233 53 M HA 0.658 5.154 4.480 0.027 0.000 0.355 53 M C -1.166 175.143 176.300 0.015 0.000 1.191 53 M CA -0.373 54.884 55.300 -0.071 0.000 1.101 53 M CB 1.111 33.459 32.600 -0.420 0.000 1.592 53 M HN 0.733 nan 8.290 nan 0.000 0.461 54 I N 3.895 124.487 120.570 0.035 0.000 2.548 54 I HA 0.416 4.602 4.170 0.027 0.000 0.287 54 I C -1.503 174.631 176.117 0.028 0.000 1.103 54 I CA 0.063 61.390 61.300 0.045 0.000 1.049 54 I CB 2.047 40.093 38.000 0.075 0.000 1.232 54 I HN 0.711 nan 8.210 nan 0.000 0.429 55 T N 5.243 119.804 114.554 0.013 0.000 2.952 55 T HA 0.466 4.832 4.350 0.027 0.000 0.305 55 T C -1.254 173.444 174.700 -0.003 0.000 1.064 55 T CA -0.646 61.465 62.100 0.018 0.000 1.008 55 T CB 1.085 69.980 68.868 0.044 0.000 1.078 55 T HN 0.547 nan 8.240 nan 0.000 0.459 56 N N 4.274 122.979 118.700 0.008 0.000 2.414 56 N HA 0.307 5.063 4.740 0.027 0.000 0.256 56 N C -0.646 174.875 175.510 0.017 0.000 1.029 56 N CA -0.384 52.663 53.050 -0.004 0.000 0.948 56 N CB 1.317 39.803 38.487 -0.001 0.000 1.102 56 N HN 0.518 nan 8.380 nan 0.000 0.496 57 Q N 1.519 121.311 119.800 -0.014 0.000 2.560 57 Q HA 0.188 4.544 4.340 0.027 0.000 0.238 57 Q C -0.999 175.050 176.000 0.081 0.000 1.079 57 Q CA -0.637 55.205 55.803 0.066 0.000 0.866 57 Q CB 0.585 29.278 28.738 -0.076 0.000 1.153 57 Q HN 0.386 nan 8.270 nan 0.000 0.530 58 D N 1.213 121.673 120.400 0.101 0.000 2.479 58 D HA 0.129 4.785 4.640 0.027 0.000 0.257 58 D C 1.255 177.638 176.300 0.139 0.000 1.230 58 D CA 1.186 55.233 54.000 0.077 0.000 0.912 58 D CB 0.276 41.101 40.800 0.040 0.000 1.130 58 D HN 0.759 nan 8.370 nan 0.000 0.515 59 G N 2.123 110.969 108.800 0.076 0.000 2.176 59 G HA2 -0.291 3.685 3.960 0.027 0.000 0.252 59 G HA3 -0.291 3.685 3.960 0.027 0.000 0.252 59 G C 0.215 175.161 174.900 0.076 0.000 1.024 59 G CA -0.195 44.953 45.100 0.080 0.000 0.755 59 G HN 0.535 nan 8.290 nan 0.000 0.507 60 L N 0.352 121.546 121.223 -0.047 0.000 2.534 60 L HA 0.503 4.859 4.340 0.027 0.000 0.271 60 L C 1.413 178.109 176.870 -0.290 0.000 1.178 60 L CA 1.676 56.304 54.840 -0.353 0.000 0.907 60 L CB 0.300 41.995 42.059 -0.606 0.000 1.164 60 L HN 1.626 nan 8.230 nan 0.000 0.482 61 G N 1.915 110.557 108.800 -0.263 0.000 2.130 61 G HA2 -0.197 3.779 3.960 0.027 0.000 0.216 61 G HA3 -0.197 3.779 3.960 0.027 0.000 0.216 61 G C 0.170 175.030 174.900 -0.067 0.000 0.999 61 G CA 0.254 45.259 45.100 -0.158 0.000 0.686 61 G HN 1.124 nan 8.290 nan 0.000 0.515 62 T N -4.103 110.440 114.554 -0.018 0.000 2.888 62 T HA 0.645 5.011 4.350 0.027 0.000 0.288 62 T C 1.117 175.848 174.700 0.052 0.000 1.063 62 T CA 0.534 62.647 62.100 0.022 0.000 1.010 62 T CB 1.846 70.737 68.868 0.039 0.000 1.214 62 T HN 0.255 nan 8.240 nan 0.000 0.533 63 Q N 0.405 120.233 119.800 0.046 0.000 2.133 63 Q HA -0.165 4.191 4.340 0.027 0.000 0.208 63 Q C 1.943 177.990 176.000 0.078 0.000 0.991 63 Q CA 2.393 58.227 55.803 0.052 0.000 0.867 63 Q CB -0.559 28.202 28.738 0.038 0.000 0.911 63 Q HN 0.723 nan 8.270 nan 0.000 0.417 64 S N -0.840 114.914 115.700 0.090 0.000 2.481 64 S HA 0.005 4.492 4.470 0.027 0.000 0.231 64 S C -0.090 174.627 174.600 0.195 0.000 0.996 64 S CA 0.297 58.559 58.200 0.103 0.000 0.942 64 S CB 0.153 63.398 63.200 0.075 0.000 0.768 64 S HN 0.416 nan 8.310 nan 0.000 0.520 65 F N 1.760 121.714 119.950 0.007 0.000 2.946 65 F HA 0.402 4.937 4.527 0.013 0.000 0.375 65 F C -3.212 172.589 175.800 0.002 0.000 1.320 65 F CA -3.212 54.794 58.000 0.011 0.000 1.181 65 F CB 0.501 39.505 39.000 0.005 0.000 2.051 65 F HN -0.142 nan 8.300 nan 0.000 0.622 66 P HA 0.070 nan 4.420 nan 0.000 0.269 66 P C 0.728 177.945 177.300 -0.138 0.000 1.209 66 P CA 0.332 63.423 63.100 -0.015 0.000 0.776 66 P CB 0.902 32.623 31.700 0.034 0.000 0.876 67 Q N 3.545 123.253 119.800 -0.154 0.000 2.096 67 Q HA -0.229 4.127 4.340 0.027 0.000 0.204 67 Q C 1.938 177.912 176.000 -0.043 0.000 0.982 67 Q CA 2.557 58.263 55.803 -0.161 0.000 0.850 67 Q CB -1.167 27.498 28.738 -0.122 0.000 0.901 67 Q HN 0.520 nan 8.270 nan 0.000 0.422 68 A N 0.203 123.013 122.820 -0.017 0.000 1.933 68 A HA -0.208 4.128 4.320 0.027 0.000 0.218 68 A C 1.724 179.311 177.584 0.005 0.000 1.175 68 A CA 1.862 53.905 52.037 0.010 0.000 0.628 68 A CB -0.720 18.292 19.000 0.019 0.000 0.814 68 A HN 0.484 nan 8.150 nan 0.000 0.444 69 D N -1.394 119.022 120.400 0.026 0.000 2.178 69 D HA -0.088 4.569 4.640 0.027 0.000 0.202 69 D C 1.519 177.869 176.300 0.084 0.000 0.974 69 D CA 1.101 55.140 54.000 0.066 0.000 0.841 69 D CB -0.337 40.582 40.800 0.198 0.000 0.953 69 D HN 0.535 nan 8.370 nan 0.000 0.478 70 F N 1.284 121.151 119.950 -0.138 0.000 2.163 70 F HA -0.090 4.446 4.527 0.016 0.000 0.297 70 F C 1.630 177.376 175.800 -0.090 0.000 1.094 70 F CA 1.012 58.914 58.000 -0.163 0.000 1.290 70 F CB 0.127 38.791 39.000 -0.559 0.000 1.017 70 F HN -0.239 nan 8.300 nan 0.000 0.483 71 D N 0.395 120.785 120.400 -0.017 0.000 2.117 71 D HA -0.099 4.557 4.640 0.027 0.000 0.197 71 D C 2.454 178.688 176.300 -0.111 0.000 0.987 71 D CA 1.447 55.432 54.000 -0.025 0.000 0.829 71 D CB -1.018 39.822 40.800 0.067 0.000 0.961 71 D HN 0.443 nan 8.370 nan 0.000 0.460 72 G N 1.519 110.207 108.800 -0.186 0.000 2.511 72 G HA2 -0.199 3.777 3.960 0.027 0.000 0.216 72 G HA3 -0.199 3.777 3.960 0.027 0.000 0.216 72 G C -0.748 173.969 174.900 -0.304 0.000 1.218 72 G CA 0.704 45.661 45.100 -0.238 0.000 0.788 72 G HN 0.287 nan 8.290 nan 0.000 0.560 73 P HA -0.095 nan 4.420 nan 0.000 0.216 73 P C 1.377 178.585 177.300 -0.153 0.000 1.150 73 P CA 1.502 64.431 63.100 -0.285 0.000 0.837 73 P CB -0.109 31.411 31.700 -0.300 0.000 0.786 74 H N -0.332 118.486 119.070 -0.420 0.000 2.321 74 H HA -0.081 4.491 4.556 0.026 0.000 0.300 74 H C 1.787 177.025 175.328 -0.150 0.000 1.087 74 H CA 1.882 57.674 56.048 -0.427 0.000 1.319 74 H CB -0.551 28.653 29.762 -0.931 0.000 1.379 74 H HN -0.068 nan 8.280 nan 0.000 0.501 75 N N 0.196 118.833 118.700 -0.105 0.000 2.166 75 N HA -0.133 4.623 4.740 0.027 0.000 0.186 75 N C 1.988 177.493 175.510 -0.008 0.000 1.019 75 N CA 1.045 54.071 53.050 -0.039 0.000 0.856 75 N CB -0.497 38.024 38.487 0.057 0.000 0.993 75 N HN 0.319 nan 8.380 nan 0.000 0.426 76 L N 1.175 122.436 121.223 0.063 0.000 2.017 76 L HA -0.018 4.338 4.340 0.027 0.000 0.208 76 L C 2.232 179.143 176.870 0.068 0.000 1.073 76 L CA 1.467 56.366 54.840 0.099 0.000 0.745 76 L CB -0.813 41.383 42.059 0.228 0.000 0.894 76 L HN 0.176 nan 8.230 nan 0.000 0.432 77 M N -1.621 118.014 119.600 0.058 0.000 2.082 77 M HA -0.288 4.208 4.480 0.027 0.000 0.258 77 M C 2.094 178.485 176.300 0.152 0.000 1.069 77 M CA 1.980 57.356 55.300 0.127 0.000 1.102 77 M CB -0.070 32.519 32.600 -0.019 0.000 1.336 77 M HN 0.311 nan 8.290 nan 0.000 0.404 78 M N -0.080 119.523 119.600 0.005 0.000 2.117 78 M HA -0.221 4.275 4.480 0.027 0.000 0.262 78 M C 2.160 178.551 176.300 0.151 0.000 1.065 78 M CA 1.629 56.986 55.300 0.095 0.000 1.114 78 M CB -1.791 30.767 32.600 -0.071 0.000 1.361 78 M HN 0.438 nan 8.290 nan 0.000 0.408 79 Q N 0.980 120.825 119.800 0.075 0.000 2.077 79 Q HA -0.170 4.186 4.340 0.027 0.000 0.206 79 Q C 2.010 178.037 176.000 0.046 0.000 0.989 79 Q CA 1.823 57.659 55.803 0.054 0.000 0.853 79 Q CB -0.466 28.284 28.738 0.021 0.000 0.907 79 Q HN 0.573 nan 8.270 nan 0.000 0.418 80 I N -0.065 120.512 120.570 0.011 0.000 2.142 80 I HA -0.284 3.902 4.170 0.027 0.000 0.240 80 I C 2.214 178.318 176.117 -0.022 0.000 1.078 80 I CA 1.148 62.385 61.300 -0.106 0.000 1.343 80 I CB -0.477 37.323 38.000 -0.333 0.000 1.046 80 I HN 0.078 nan 8.210 nan 0.000 0.405 81 F N 1.035 121.089 119.950 0.173 0.000 2.069 81 F HA -0.248 4.294 4.527 0.025 0.000 0.298 81 F C 2.788 178.630 175.800 0.070 0.000 1.113 81 F CA 1.896 59.995 58.000 0.164 0.000 1.214 81 F CB -1.377 37.786 39.000 0.272 0.000 0.978 81 F HN 0.007 nan 8.300 nan 0.000 0.474 82 T N -0.676 114.039 114.554 0.267 0.000 2.777 82 T HA -0.163 4.203 4.350 0.027 0.000 0.266 82 T C 2.238 176.987 174.700 0.082 0.000 1.040 82 T CA 1.617 63.806 62.100 0.148 0.000 1.141 82 T CB -0.587 68.356 68.868 0.125 0.000 0.868 82 T HN 0.384 nan 8.240 nan 0.000 0.444 83 S N 1.358 117.094 115.700 0.059 0.000 2.442 83 S HA -0.087 4.399 4.470 0.027 0.000 0.236 83 S C 1.765 176.370 174.600 0.009 0.000 1.007 83 S CA 0.602 58.813 58.200 0.019 0.000 0.965 83 S CB -0.268 62.928 63.200 -0.007 0.000 0.773 83 S HN 0.301 nan 8.310 nan 0.000 0.504 84 Q N 0.552 120.367 119.800 0.025 0.000 2.360 84 Q HA 0.329 4.685 4.340 0.027 0.000 0.202 84 Q C 1.423 177.437 176.000 0.024 0.000 0.915 84 Q CA 0.658 56.469 55.803 0.013 0.000 0.943 84 Q CB 0.180 28.919 28.738 0.001 0.000 1.064 84 Q HN 0.789 nan 8.270 nan 0.000 0.511 85 G N -0.055 108.764 108.800 0.032 0.000 2.176 85 G HA2 -0.226 3.750 3.960 0.027 0.000 0.232 85 G HA3 -0.226 3.750 3.960 0.027 0.000 0.232 85 G C 0.047 174.936 174.900 -0.019 0.000 0.986 85 G CA 0.094 45.197 45.100 0.006 0.000 0.643 85 G HN 0.198 nan 8.290 nan 0.000 0.522 86 V N 2.279 122.199 119.914 0.009 0.000 2.432 86 V HA 0.464 4.600 4.120 0.027 0.000 0.271 86 V C 0.351 176.336 176.094 -0.182 0.000 1.046 86 V CA 0.034 62.263 62.300 -0.118 0.000 0.945 86 V CB 1.394 33.188 31.823 -0.048 0.000 0.992 86 V HN 0.402 nan 8.190 nan 0.000 0.471 87 Q N 4.248 123.860 119.800 -0.313 0.000 2.340 87 Q HA 0.529 4.885 4.340 0.027 0.000 0.268 87 Q C -1.470 174.276 176.000 -0.424 0.000 1.031 87 Q CA -0.491 55.178 55.803 -0.223 0.000 0.804 87 Q CB 2.768 31.455 28.738 -0.085 0.000 1.286 87 Q HN 0.612 nan 8.270 nan 0.000 0.448 88 F N 1.341 121.261 119.950 -0.051 0.000 2.415 88 F HA 0.163 4.708 4.527 0.030 0.000 0.348 88 F C 1.074 176.886 175.800 0.021 0.000 1.119 88 F CA -0.539 57.435 58.000 -0.042 0.000 1.069 88 F CB 1.196 40.157 39.000 -0.065 0.000 1.124 88 F HN 0.493 nan 8.300 nan 0.000 0.472 89 D N 1.284 121.800 120.400 0.194 0.000 2.144 89 D HA -0.092 4.564 4.640 0.027 0.000 0.199 89 D C 0.198 176.618 176.300 0.201 0.000 0.984 89 D CA 1.632 55.745 54.000 0.188 0.000 0.834 89 D CB 0.257 41.199 40.800 0.237 0.000 0.955 89 D HN 0.585 nan 8.370 nan 0.000 0.465 90 E N -1.210 119.123 120.200 0.223 0.000 2.413 90 E HA 0.434 4.800 4.350 0.027 0.000 0.277 90 E C -1.453 175.241 176.600 0.156 0.000 0.958 90 E CA -0.655 55.858 56.400 0.188 0.000 0.779 90 E CB 3.266 33.094 29.700 0.214 0.000 1.278 90 E HN -0.326 nan 8.360 nan 0.000 0.456 91 V N 3.081 123.063 119.914 0.113 0.000 2.350 91 V HA 0.341 4.477 4.120 0.027 0.000 0.285 91 V C -0.594 175.532 176.094 0.053 0.000 1.014 91 V CA -0.557 61.780 62.300 0.062 0.000 0.831 91 V CB 0.818 32.695 31.823 0.090 0.000 1.000 91 V HN 0.444 nan 8.190 nan 0.000 0.433 92 L N 6.601 127.850 121.223 0.044 0.000 2.272 92 L HA 0.638 4.994 4.340 0.027 0.000 0.289 92 L C -0.574 176.289 176.870 -0.011 0.000 1.032 92 L CA -0.244 54.616 54.840 0.033 0.000 0.810 92 L CB 1.341 43.441 42.059 0.068 0.000 1.205 92 L HN 0.467 nan 8.230 nan 0.000 0.422 93 I N 2.798 123.336 120.570 -0.053 0.000 2.436 93 I HA 0.261 4.447 4.170 0.027 0.000 0.289 93 I C -0.436 175.606 176.117 -0.125 0.000 1.010 93 I CA -0.511 60.721 61.300 -0.114 0.000 1.098 93 I CB 2.330 40.198 38.000 -0.220 0.000 1.266 93 I HN 0.589 nan 8.210 nan 0.000 0.434 94 C N 8.861 128.095 119.300 -0.110 0.000 2.265 94 C HA 0.499 4.975 4.460 0.027 0.000 0.332 94 C C -1.382 173.479 174.990 -0.215 0.000 1.248 94 C CA -1.526 57.420 59.018 -0.120 0.000 1.727 94 C CB 0.472 28.203 27.740 -0.016 0.000 2.348 94 C HN 0.631 nan 8.230 nan 0.000 0.519 95 P HA 0.123 nan 4.420 nan 0.000 0.261 95 P C -0.159 176.947 177.300 -0.323 0.000 1.268 95 P CA 0.369 63.228 63.100 -0.402 0.000 0.833 95 P CB -0.135 31.277 31.700 -0.479 0.000 1.231 96 H N -0.259 118.776 119.070 -0.057 0.000 2.547 96 H HA 0.308 4.881 4.556 0.028 0.000 0.362 96 H C 0.675 175.990 175.328 -0.022 0.000 1.181 96 H CA -0.637 55.389 56.048 -0.038 0.000 1.376 96 H CB 0.558 30.298 29.762 -0.037 0.000 1.488 96 H HN -0.094 nan 8.280 nan 0.000 0.583 97 L N 2.931 124.230 121.223 0.127 0.000 2.395 97 L HA 0.104 4.460 4.340 0.027 0.000 0.269 97 L C -1.281 175.616 176.870 0.045 0.000 1.133 97 L CA -1.746 53.132 54.840 0.063 0.000 0.812 97 L CB 0.896 42.983 42.059 0.046 0.000 1.125 97 L HN 0.555 nan 8.230 nan 0.000 0.452 98 P HA -0.218 nan 4.420 nan 0.000 0.216 98 P C 1.195 178.491 177.300 -0.007 0.000 1.153 98 P CA 1.458 64.556 63.100 -0.002 0.000 0.858 98 P CB 0.166 31.855 31.700 -0.018 0.000 0.789 99 A N -0.339 122.478 122.820 -0.004 0.000 2.070 99 A HA -0.206 4.130 4.320 0.027 0.000 0.220 99 A C 1.803 179.377 177.584 -0.017 0.000 1.159 99 A CA 1.775 53.806 52.037 -0.010 0.000 0.656 99 A CB -1.251 17.747 19.000 -0.004 0.000 0.800 99 A HN 0.110 nan 8.150 nan 0.000 0.453 100 D N -0.228 120.162 120.400 -0.016 0.000 2.219 100 D HA -0.059 4.598 4.640 0.027 0.000 0.205 100 D C 0.266 176.518 176.300 -0.081 0.000 0.970 100 D CA 0.818 54.789 54.000 -0.048 0.000 0.851 100 D CB -0.370 40.397 40.800 -0.055 0.000 0.943 100 D HN 0.630 nan 8.370 nan 0.000 0.488 101 E N 0.066 120.229 120.200 -0.061 0.000 2.228 101 E HA -0.216 4.150 4.350 0.027 0.000 0.213 101 E C 0.320 176.860 176.600 -0.100 0.000 1.282 101 E CA -0.065 56.297 56.400 -0.064 0.000 0.707 101 E CB -1.697 27.974 29.700 -0.050 0.000 1.150 101 E HN 0.501 nan 8.360 nan 0.000 0.362 102 C N -1.653 117.563 119.300 -0.141 0.000 2.553 102 C HA 0.264 4.741 4.460 0.027 0.000 0.345 102 C C 1.623 176.549 174.990 -0.107 0.000 1.369 102 C CA -0.313 58.574 59.018 -0.219 0.000 2.447 102 C CB 0.899 28.373 27.740 -0.443 0.000 2.358 102 C HN 0.330 nan 8.230 nan 0.000 0.676 103 D N -0.353 119.992 120.400 -0.092 0.000 2.333 103 D HA 0.016 4.672 4.640 0.027 0.000 0.208 103 D C 1.809 178.102 176.300 -0.011 0.000 0.984 103 D CA 1.103 55.078 54.000 -0.042 0.000 0.873 103 D CB -0.210 40.568 40.800 -0.036 0.000 0.935 103 D HN 0.864 nan 8.370 nan 0.000 0.521 104 C N -0.300 119.013 119.300 0.021 0.000 3.070 104 C HA 0.356 4.832 4.460 0.027 0.000 0.280 104 C C 1.203 176.216 174.990 0.038 0.000 1.264 104 C CA -0.944 58.099 59.018 0.043 0.000 1.690 104 C CB -0.887 26.901 27.740 0.079 0.000 2.049 104 C HN -0.067 nan 8.230 nan 0.000 0.636 105 R N 2.860 123.384 120.500 0.039 0.000 2.370 105 R HA 0.198 4.554 4.340 0.027 0.000 0.309 105 R C -0.156 176.143 176.300 -0.000 0.000 1.059 105 R CA 0.046 56.162 56.100 0.025 0.000 0.981 105 R CB 0.429 30.745 30.300 0.028 0.000 0.972 105 R HN 0.485 nan 8.270 nan 0.000 0.437 106 K N 5.818 126.215 120.400 -0.005 0.000 2.550 106 K HA -0.035 4.301 4.320 0.027 0.000 0.280 106 K C -1.655 174.935 176.600 -0.017 0.000 0.987 106 K CA -0.690 55.588 56.287 -0.015 0.000 1.048 106 K CB 0.526 33.019 32.500 -0.011 0.000 0.879 106 K HN 0.537 nan 8.250 nan 0.000 0.491 107 P HA 0.040 nan 4.420 nan 0.000 0.257 107 P C -0.666 176.613 177.300 -0.035 0.000 1.325 107 P CA 0.126 63.209 63.100 -0.029 0.000 0.850 107 P CB 0.339 32.023 31.700 -0.026 0.000 1.324 108 K N -0.034 120.348 120.400 -0.029 0.000 2.380 108 K HA 0.138 4.475 4.320 0.027 0.000 0.267 108 K C 0.941 177.517 176.600 -0.040 0.000 0.990 108 K CA -0.189 56.079 56.287 -0.031 0.000 0.946 108 K CB 0.981 33.467 32.500 -0.023 0.000 0.937 108 K HN -0.200 nan 8.250 nan 0.000 0.491 109 V N 2.443 122.331 119.914 -0.044 0.000 3.621 109 V HA -0.040 4.096 4.120 0.027 0.000 0.285 109 V C 1.914 177.986 176.094 -0.038 0.000 1.346 109 V CA 0.252 62.517 62.300 -0.059 0.000 1.104 109 V CB -0.295 31.486 31.823 -0.070 0.000 0.913 109 V HN 0.742 nan 8.190 nan 0.000 0.432 110 K N 1.171 121.558 120.400 -0.021 0.000 2.044 110 K HA -0.187 4.149 4.320 0.027 0.000 0.210 110 K C 1.956 178.561 176.600 0.009 0.000 1.049 110 K CA 1.758 58.041 56.287 -0.006 0.000 0.927 110 K CB -0.222 32.277 32.500 -0.001 0.000 0.713 110 K HN 0.445 nan 8.250 nan 0.000 0.443 111 L N 0.590 121.820 121.223 0.012 0.000 2.187 111 L HA -0.156 4.200 4.340 0.027 0.000 0.213 111 L C 1.857 178.773 176.870 0.077 0.000 1.100 111 L CA 0.702 55.564 54.840 0.036 0.000 0.765 111 L CB -0.074 42.001 42.059 0.027 0.000 0.904 111 L HN -0.019 nan 8.230 nan 0.000 0.437 112 V N -1.483 118.458 119.914 0.045 0.000 3.376 112 V HA 0.047 4.183 4.120 0.027 0.000 0.313 112 V C 1.817 177.988 176.094 0.129 0.000 1.393 112 V CA 0.032 62.399 62.300 0.113 0.000 1.125 112 V CB 0.100 31.817 31.823 -0.178 0.000 1.037 112 V HN 0.268 nan 8.190 nan 0.000 0.440 113 E N 1.392 121.625 120.200 0.054 0.000 2.114 113 E HA -0.275 4.091 4.350 0.027 0.000 0.199 113 E C 2.279 178.885 176.600 0.010 0.000 1.008 113 E CA 1.260 57.671 56.400 0.019 0.000 0.810 113 E CB -0.218 29.483 29.700 0.002 0.000 0.739 113 E HN 0.468 nan 8.360 nan 0.000 0.456 114 R N 0.867 121.351 120.500 -0.026 0.000 2.105 114 R HA -0.183 4.173 4.340 0.027 0.000 0.239 114 R C 1.978 178.164 176.300 -0.190 0.000 1.135 114 R CA 1.375 57.387 56.100 -0.147 0.000 0.967 114 R CB -0.571 29.571 30.300 -0.263 0.000 0.861 114 R HN 0.283 nan 8.270 nan 0.000 0.442 115 Y N 0.572 120.854 120.300 -0.031 0.000 2.421 115 Y HA 0.038 4.603 4.550 0.026 0.000 0.292 115 Y C 1.445 177.340 175.900 -0.010 0.000 1.136 115 Y CA 0.355 58.439 58.100 -0.026 0.000 1.255 115 Y CB 0.022 38.464 38.460 -0.031 0.000 0.991 115 Y HN -0.058 nan 8.280 nan 0.000 0.552 122 D N 1.649 122.151 120.400 0.170 0.000 2.416 122 D HA 0.249 4.905 4.640 0.027 0.000 0.240 122 D C 0.682 177.051 176.300 0.115 0.000 1.250 122 D CA 0.254 54.315 54.000 0.102 0.000 0.967 122 D CB 0.646 41.475 40.800 0.049 0.000 1.059 122 D HN 0.634 nan 8.370 nan 0.000 0.512 123 R N 2.526 123.083 120.500 0.096 0.000 2.096 123 R HA -0.133 4.223 4.340 0.027 0.000 0.235 123 R C 1.897 178.202 176.300 0.009 0.000 1.127 123 R CA 1.313 57.454 56.100 0.068 0.000 0.968 123 R CB -0.161 30.167 30.300 0.047 0.000 0.861 123 R HN 0.441 nan 8.270 nan 0.000 0.440 124 A N 1.124 123.948 122.820 0.007 0.000 2.019 124 A HA -0.153 4.183 4.320 0.027 0.000 0.219 124 A C 1.181 178.741 177.584 -0.040 0.000 1.164 124 A CA 1.488 53.514 52.037 -0.018 0.000 0.644 124 A CB -0.267 18.737 19.000 0.007 0.000 0.805 124 A HN 0.410 nan 8.150 nan 0.000 0.449 125 N N -0.988 117.720 118.700 0.012 0.000 2.200 125 N HA 0.179 4.935 4.740 0.027 0.000 0.224 125 N C -0.739 174.902 175.510 0.219 0.000 1.179 125 N CA -0.102 53.014 53.050 0.109 0.000 0.877 125 N CB 0.854 39.414 38.487 0.121 0.000 1.072 125 N HN 0.170 nan 8.380 nan 0.000 0.519 126 S N 0.012 115.749 115.700 0.061 0.000 2.593 126 S HA 0.515 5.001 4.470 0.027 0.000 0.297 126 S C -1.059 173.520 174.600 -0.034 0.000 1.112 126 S CA -0.368 57.971 58.200 0.232 0.000 1.043 126 S CB 1.053 64.466 63.200 0.355 0.000 1.054 126 S HN 0.116 nan 8.310 nan 0.000 0.516 127 Y N -0.246 120.212 120.300 0.263 0.000 2.524 127 Y HA 0.480 5.046 4.550 0.026 0.000 0.347 127 Y C -0.411 175.644 175.900 0.259 0.000 1.005 127 Y CA -1.151 57.063 58.100 0.190 0.000 1.025 127 Y CB 1.283 39.797 38.460 0.090 0.000 1.275 127 Y HN 0.296 nan 8.280 nan 0.000 0.460 128 V N 4.489 124.600 119.914 0.329 0.000 2.465 128 V HA 0.358 4.494 4.120 0.027 0.000 0.279 128 V C -0.207 176.009 176.094 0.203 0.000 1.045 128 V CA -0.491 61.965 62.300 0.260 0.000 0.938 128 V CB 1.000 32.905 31.823 0.138 0.000 0.986 128 V HN 0.527 nan 8.190 nan 0.000 0.467 129 I N 4.343 125.013 120.570 0.166 0.000 2.382 129 I HA 0.779 4.965 4.170 0.027 0.000 0.286 129 I C 0.486 176.646 176.117 0.072 0.000 1.002 129 I CA -0.029 61.321 61.300 0.083 0.000 1.135 129 I CB 1.718 39.737 38.000 0.032 0.000 1.288 129 I HN 0.775 nan 8.210 nan 0.000 0.448 130 G N 3.901 112.738 108.800 0.061 0.000 2.646 130 G HA2 0.251 4.227 3.960 0.027 0.000 0.291 130 G HA3 0.251 4.227 3.960 0.027 0.000 0.291 130 G C -0.462 174.494 174.900 0.094 0.000 1.445 130 G CA -0.447 44.693 45.100 0.067 0.000 0.814 130 G HN 0.593 nan 8.290 nan 0.000 0.495 131 D N -0.914 119.553 120.400 0.112 0.000 2.339 131 D HA 0.063 4.719 4.640 0.027 0.000 0.217 131 D C 0.664 177.008 176.300 0.073 0.000 1.050 131 D CA 0.097 54.178 54.000 0.134 0.000 0.856 131 D CB 0.781 41.703 40.800 0.204 0.000 0.922 131 D HN 0.264 nan 8.370 nan 0.000 0.518 132 R N -0.274 120.257 120.500 0.052 0.000 2.787 132 R HA 0.614 4.970 4.340 0.027 0.000 0.271 132 R C 0.921 177.231 176.300 0.016 0.000 0.993 132 R CA -0.266 55.850 56.100 0.027 0.000 0.993 132 R CB 1.620 31.929 30.300 0.014 0.000 1.155 132 R HN -0.073 nan 8.270 nan 0.000 0.486 133 A N 0.690 123.513 122.820 0.006 0.000 1.986 133 A HA -0.212 4.124 4.320 0.027 0.000 0.220 133 A C 1.923 179.505 177.584 -0.002 0.000 1.171 133 A CA 2.397 54.434 52.037 0.001 0.000 0.640 133 A CB -0.958 18.039 19.000 -0.005 0.000 0.811 133 A HN 0.909 nan 8.150 nan 0.000 0.451 134 T N -2.297 112.254 114.554 -0.006 0.000 2.915 134 T HA -0.126 4.240 4.350 0.027 0.000 0.269 134 T C 1.292 175.990 174.700 -0.003 0.000 1.071 134 T CA 1.327 63.421 62.100 -0.009 0.000 1.132 134 T CB -0.378 68.481 68.868 -0.016 0.000 0.878 134 T HN 0.453 nan 8.240 nan 0.000 0.479 135 D N 1.450 121.856 120.400 0.009 0.000 2.117 135 D HA -0.007 4.649 4.640 0.027 0.000 0.198 135 D C 2.112 178.424 176.300 0.019 0.000 0.982 135 D CA 0.730 54.742 54.000 0.020 0.000 0.828 135 D CB -0.080 40.743 40.800 0.038 0.000 0.967 135 D HN 0.326 nan 8.370 nan 0.000 0.464 136 I N 0.949 121.530 120.570 0.017 0.000 2.315 136 I HA -0.197 3.989 4.170 0.027 0.000 0.248 136 I C 2.447 178.566 176.117 0.002 0.000 1.117 136 I CA 0.908 62.218 61.300 0.016 0.000 1.404 136 I CB -1.035 36.974 38.000 0.015 0.000 1.071 136 I HN -0.017 nan 8.210 nan 0.000 0.419 137 Q N 1.212 121.009 119.800 -0.005 0.000 2.124 137 Q HA -0.199 4.157 4.340 0.027 0.000 0.202 137 Q C 2.147 178.133 176.000 -0.024 0.000 0.977 137 Q CA 1.463 57.258 55.803 -0.014 0.000 0.850 137 Q CB -0.543 28.185 28.738 -0.016 0.000 0.901 137 Q HN 0.410 nan 8.270 nan 0.000 0.429 138 L N 0.088 121.295 121.223 -0.027 0.000 2.042 138 L HA -0.121 4.235 4.340 0.027 0.000 0.210 138 L C 2.051 178.882 176.870 -0.064 0.000 1.076 138 L CA 2.326 57.136 54.840 -0.050 0.000 0.749 138 L CB -1.096 40.933 42.059 -0.050 0.000 0.893 138 L HN 0.245 nan 8.230 nan 0.000 0.432 139 A N -0.776 122.022 122.820 -0.037 0.000 1.877 139 A HA -0.292 4.044 4.320 0.027 0.000 0.216 139 A C 2.332 179.893 177.584 -0.039 0.000 1.186 139 A CA 1.857 53.874 52.037 -0.033 0.000 0.620 139 A CB -0.837 18.169 19.000 0.009 0.000 0.822 139 A HN 0.638 nan 8.150 nan 0.000 0.443 140 E N -0.110 120.073 120.200 -0.027 0.000 2.085 140 E HA -0.253 4.114 4.350 0.027 0.000 0.194 140 E C 1.665 178.244 176.600 -0.034 0.000 0.994 140 E CA 1.526 57.910 56.400 -0.026 0.000 0.801 140 E CB -0.161 29.528 29.700 -0.018 0.000 0.743 140 E HN 0.575 nan 8.360 nan 0.000 0.453 141 N N 0.031 118.706 118.700 -0.042 0.000 2.244 141 N HA -0.122 4.634 4.740 0.027 0.000 0.183 141 N C 1.610 177.085 175.510 -0.059 0.000 1.016 141 N CA 1.233 54.255 53.050 -0.047 0.000 0.866 141 N CB -0.138 38.319 38.487 -0.048 0.000 0.980 141 N HN 0.327 nan 8.380 nan 0.000 0.430 142 M N -0.807 118.743 119.600 -0.083 0.000 2.558 142 M HA 0.139 4.635 4.480 0.027 0.000 0.255 142 M C 0.800 177.061 176.300 -0.065 0.000 1.113 142 M CA 0.400 55.638 55.300 -0.103 0.000 1.097 142 M CB 0.217 32.702 32.600 -0.191 0.000 1.426 142 M HN 0.183 nan 8.290 nan 0.000 0.488 143 G N 2.789 111.561 108.800 -0.048 0.000 2.198 143 G HA2 -0.238 3.738 3.960 0.027 0.000 0.257 143 G HA3 -0.238 3.738 3.960 0.027 0.000 0.257 143 G C 0.029 174.910 174.900 -0.032 0.000 1.042 143 G CA 0.601 45.682 45.100 -0.031 0.000 0.791 143 G HN 0.629 nan 8.290 nan 0.000 0.502 144 I N -4.203 116.342 120.570 -0.043 0.000 3.294 144 I HA 0.656 4.842 4.170 0.027 0.000 0.311 144 I C 0.004 176.075 176.117 -0.076 0.000 1.111 144 I CA -1.772 59.495 61.300 -0.055 0.000 0.976 144 I CB 1.279 39.269 38.000 -0.016 0.000 1.260 144 I HN -0.082 nan 8.210 nan 0.000 0.474 145 N N 1.119 119.717 118.700 -0.170 0.000 2.482 145 N HA 0.384 5.140 4.740 0.027 0.000 0.260 145 N C -0.341 175.179 175.510 0.017 0.000 1.236 145 N CA -0.053 52.904 53.050 -0.155 0.000 0.938 145 N CB 1.288 39.492 38.487 -0.471 0.000 1.128 145 N HN 0.891 nan 8.380 nan 0.000 0.448 146 G N 0.554 109.409 108.800 0.091 0.000 2.590 146 G HA2 0.603 4.579 3.960 0.027 0.000 0.310 146 G HA3 0.603 4.579 3.960 0.027 0.000 0.310 146 G C -0.817 174.174 174.900 0.152 0.000 1.347 146 G CA -0.524 44.652 45.100 0.126 0.000 0.963 146 G HN 0.363 nan 8.290 nan 0.000 0.494 147 L N 1.683 122.991 121.223 0.143 0.000 2.325 147 L HA 0.491 4.847 4.340 0.027 0.000 0.281 147 L C 0.291 177.176 176.870 0.025 0.000 1.004 147 L CA -1.038 53.839 54.840 0.062 0.000 0.823 147 L CB 2.152 44.211 42.059 0.000 0.000 1.236 147 L HN 0.483 nan 8.230 nan 0.000 0.415 148 R N 3.155 123.656 120.500 0.002 0.000 2.308 148 R HA 0.122 4.478 4.340 0.027 0.000 0.325 148 R C -0.775 175.501 176.300 -0.040 0.000 1.161 148 R CA -0.355 55.744 56.100 -0.002 0.000 1.022 148 R CB -0.194 30.100 30.300 -0.010 0.000 1.091 148 R HN 0.404 nan 8.270 nan 0.000 0.497 149 Y N 3.260 123.470 120.300 -0.150 0.000 2.717 149 Y HA 0.075 4.641 4.550 0.027 0.000 0.330 149 Y C -0.455 175.358 175.900 -0.145 0.000 1.217 149 Y CA 0.823 58.785 58.100 -0.231 0.000 1.506 149 Y CB 0.525 38.805 38.460 -0.301 0.000 1.268 149 Y HN 0.591 nan 8.280 nan 0.000 0.561 150 D N 6.409 126.271 120.400 -0.896 0.000 2.855 150 D HA 0.141 4.798 4.640 0.027 0.000 0.241 150 D C 0.520 176.318 176.300 -0.836 0.000 1.277 150 D CA -0.563 53.059 54.000 -0.630 0.000 0.918 150 D CB 1.348 41.967 40.800 -0.301 0.000 1.462 150 D HN 0.843 nan 8.370 nan 0.000 0.559 151 R N 2.607 122.743 120.500 -0.606 0.000 2.139 151 R HA -0.171 4.185 4.340 0.027 0.000 0.243 151 R C 1.562 177.748 176.300 -0.190 0.000 1.145 151 R CA 1.655 57.569 56.100 -0.311 0.000 0.976 151 R CB 0.263 30.561 30.300 -0.003 0.000 0.866 151 R HN 0.572 nan 8.270 nan 0.000 0.449 152 E N -1.012 119.088 120.200 -0.167 0.000 2.102 152 E HA -0.087 4.279 4.350 0.027 0.000 0.190 152 E C 1.261 177.789 176.600 -0.120 0.000 0.971 152 E CA 1.501 57.839 56.400 -0.103 0.000 0.821 152 E CB 0.262 29.921 29.700 -0.068 0.000 0.777 152 E HN 0.469 nan 8.360 nan 0.000 0.460 153 T N -1.732 112.724 114.554 -0.163 0.000 2.971 153 T HA 0.168 4.534 4.350 0.027 0.000 0.252 153 T C 0.409 175.015 174.700 -0.157 0.000 1.022 153 T CA -0.349 61.672 62.100 -0.132 0.000 0.980 153 T CB 0.623 69.428 68.868 -0.105 0.000 1.044 153 T HN 0.046 nan 8.240 nan 0.000 0.501 154 L N 3.240 124.313 121.223 -0.250 0.000 2.422 154 L HA 0.482 4.838 4.340 0.027 0.000 0.263 154 L C -1.192 175.427 176.870 -0.418 0.000 1.372 154 L CA -0.595 54.092 54.840 -0.255 0.000 0.857 154 L CB 0.830 42.767 42.059 -0.203 0.000 1.024 154 L HN 0.377 nan 8.230 nan 0.000 0.507 155 N N -0.385 118.122 118.700 -0.321 0.000 2.725 155 N HA 0.353 5.110 4.740 0.027 0.000 0.312 155 N C 0.782 176.242 175.510 -0.083 0.000 1.295 155 N CA -0.475 52.379 53.050 -0.327 0.000 0.914 155 N CB 0.076 38.469 38.487 -0.156 0.000 1.177 155 N HN 0.322 nan 8.380 nan 0.000 0.601 156 W N -0.743 120.707 121.300 0.252 0.000 2.355 156 W HA 0.031 4.706 4.660 0.026 0.000 0.309 156 W C -0.774 175.791 176.519 0.076 0.000 1.206 156 W CA 1.086 58.538 57.345 0.177 0.000 1.284 156 W CB -1.337 28.231 29.460 0.179 0.000 1.145 156 W HN 0.495 nan 8.180 nan 0.000 0.502 157 P HA -0.232 nan 4.420 nan 0.000 0.216 157 P C 1.489 178.846 177.300 0.095 0.000 1.150 157 P CA 2.042 65.237 63.100 0.158 0.000 0.837 157 P CB -0.253 31.516 31.700 0.115 0.000 0.786 158 M N -1.812 117.819 119.600 0.052 0.000 2.132 158 M HA -0.106 4.390 4.480 0.027 0.000 0.263 158 M C 2.121 178.414 176.300 -0.012 0.000 1.065 158 M CA 1.712 57.013 55.300 0.002 0.000 1.122 158 M CB -0.755 31.820 32.600 -0.042 0.000 1.365 158 M HN -0.116 nan 8.290 nan 0.000 0.411 159 I N -0.097 120.462 120.570 -0.017 0.000 2.226 159 I HA -0.180 4.006 4.170 0.027 0.000 0.245 159 I C 2.623 178.735 176.117 -0.009 0.000 1.100 159 I CA 1.379 62.645 61.300 -0.056 0.000 1.374 159 I CB -0.997 36.935 38.000 -0.113 0.000 1.057 159 I HN 0.367 nan 8.210 nan 0.000 0.413 160 G N 0.305 109.160 108.800 0.093 0.000 2.446 160 G HA2 -0.299 3.677 3.960 0.027 0.000 0.217 160 G HA3 -0.299 3.677 3.960 0.027 0.000 0.217 160 G C 1.554 176.477 174.900 0.039 0.000 1.168 160 G CA 0.907 46.053 45.100 0.078 0.000 0.771 160 G HN 0.458 nan 8.290 nan 0.000 0.551 161 E N -0.094 120.129 120.200 0.037 0.000 2.051 161 E HA -0.214 4.152 4.350 0.027 0.000 0.192 161 E C 2.405 179.014 176.600 0.015 0.000 0.991 161 E CA 1.276 57.693 56.400 0.028 0.000 0.799 161 E CB -0.257 29.458 29.700 0.025 0.000 0.748 161 E HN 0.604 nan 8.360 nan 0.000 0.449 162 Q N -0.089 119.706 119.800 -0.008 0.000 2.061 162 Q HA -0.175 4.181 4.340 0.027 0.000 0.204 162 Q C 1.844 177.836 176.000 -0.012 0.000 0.984 162 Q CA 1.218 57.011 55.803 -0.017 0.000 0.846 162 Q CB 0.075 28.782 28.738 -0.051 0.000 0.902 162 Q HN 0.260 nan 8.270 nan 0.000 0.421 163 L N 0.733 121.922 121.223 -0.056 0.000 2.591 163 L HA 0.086 4.442 4.340 0.027 0.000 0.228 163 L C 0.980 177.938 176.870 0.146 0.000 1.133 163 L CA 0.648 55.468 54.840 -0.033 0.000 0.880 163 L CB 0.011 41.876 42.059 -0.323 0.000 1.033 163 L HN 0.279 nan 8.230 nan 0.000 0.450 164 T N 0.000 114.614 114.554 0.099 0.000 3.816 164 T HA 0.000 4.366 4.350 0.027 0.000 0.228 164 T CA 0.000 62.167 62.100 0.112 0.000 1.349 164 T CB 0.000 68.922 68.868 0.090 0.000 0.612 164 T HN 0.000 nan 8.240 nan 0.000 0.658