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 2hl1_1_B DATA FIRST_RESID 1 DATA SEQUENCE MRVLLIHSDY IEYEVKDKAL KNPEPISEDM KRGRMEEVLV AFISVEKVDE DATA SEQUENCE KNPEEVSLKA IEEISKVAEQ VKAENVFVYP FAHLSSELAK PSVAMDILNR DATA SEQUENCE VYQGLKERGF NVGKAPFGYY KAFKISCKGH PLAELSRTIV PEEARVE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.326 176.300 0.043 0.000 1.140 1 M CA 0.000 55.322 55.300 0.036 0.000 0.988 1 M CB 0.000 32.620 32.600 0.033 0.000 1.302 2 R N 2.848 123.384 120.500 0.060 0.000 2.445 2 R HA 0.850 5.170 4.340 -0.033 0.000 0.308 2 R C -2.125 174.226 176.300 0.085 0.000 0.961 2 R CA -0.351 55.790 56.100 0.068 0.000 0.862 2 R CB 1.848 32.194 30.300 0.076 0.000 1.144 2 R HN 0.447 nan 8.270 nan 0.000 0.447 3 V N 5.531 125.488 119.914 0.072 0.000 2.531 3 V HA 0.470 4.571 4.120 -0.033 0.000 0.301 3 V C -1.154 174.984 176.094 0.073 0.000 1.034 3 V CA -0.959 61.387 62.300 0.077 0.000 0.865 3 V CB 1.599 33.451 31.823 0.048 0.000 0.995 3 V HN 0.608 nan 8.190 nan 0.000 0.424 4 L N 6.347 127.631 121.223 0.101 0.000 2.294 4 L HA 0.611 4.931 4.340 -0.033 0.000 0.283 4 L C -0.740 176.194 176.870 0.106 0.000 1.015 4 L CA -0.006 54.886 54.840 0.086 0.000 0.831 4 L CB 1.084 43.173 42.059 0.050 0.000 1.217 4 L HN 0.574 nan 8.230 nan 0.000 0.420 5 L N 6.433 127.691 121.223 0.058 0.000 2.265 5 L HA 0.495 4.816 4.340 -0.033 0.000 0.289 5 L C -0.716 176.185 176.870 0.051 0.000 1.033 5 L CA -0.417 54.445 54.840 0.037 0.000 0.814 5 L CB 1.223 43.283 42.059 0.003 0.000 1.203 5 L HN 0.435 nan 8.230 nan 0.000 0.423 6 I N 3.040 123.646 120.570 0.060 0.000 2.420 6 I HA 0.176 4.326 4.170 -0.033 0.000 0.282 6 I C 0.130 176.299 176.117 0.086 0.000 1.019 6 I CA -0.348 60.994 61.300 0.070 0.000 1.130 6 I CB 1.159 39.220 38.000 0.103 0.000 1.262 6 I HN 0.623 nan 8.210 nan 0.000 0.454 7 H N 5.607 124.661 119.070 -0.026 0.000 2.955 7 H HA 0.348 4.884 4.556 -0.033 0.000 0.290 7 H C -0.485 174.805 175.328 -0.063 0.000 1.047 7 H CA 0.060 56.093 56.048 -0.026 0.000 1.484 7 H CB 0.744 30.511 29.762 0.008 0.000 1.501 7 H HN 0.620 nan 8.280 nan 0.000 0.521 8 S N 3.702 119.348 115.700 -0.091 0.000 2.634 8 S HA 0.085 4.535 4.470 -0.033 0.000 0.296 8 S C 0.443 174.897 174.600 -0.243 0.000 1.104 8 S CA -1.014 57.056 58.200 -0.215 0.000 0.920 8 S CB 1.796 64.884 63.200 -0.188 0.000 1.111 8 S HN 0.701 nan 8.310 nan 0.000 0.493 9 D N 0.059 120.284 120.400 -0.292 0.000 2.194 9 D HA 0.089 4.709 4.640 -0.033 0.000 0.204 9 D C 0.066 176.356 176.300 -0.017 0.000 0.964 9 D CA 1.655 55.559 54.000 -0.161 0.000 0.846 9 D CB 0.025 40.743 40.800 -0.137 0.000 0.962 9 D HN 0.674 nan 8.370 nan 0.000 0.490 10 Y N -1.439 118.840 120.300 -0.035 0.000 2.702 10 Y HA 0.536 5.063 4.550 -0.039 0.000 0.336 10 Y C -2.014 173.865 175.900 -0.036 0.000 1.203 10 Y CA -1.792 56.290 58.100 -0.029 0.000 1.072 10 Y CB 0.854 39.301 38.460 -0.021 0.000 1.327 10 Y HN -0.236 nan 8.280 nan 0.000 0.456 11 I N 1.348 122.046 120.570 0.214 0.000 2.586 11 I HA 0.538 4.689 4.170 -0.033 0.000 0.288 11 I C -1.757 174.399 176.117 0.064 0.000 1.147 11 I CA -0.599 60.752 61.300 0.086 0.000 1.047 11 I CB 1.971 39.838 38.000 -0.222 0.000 1.244 11 I HN 0.795 nan 8.210 nan 0.000 0.429 12 E N 6.634 126.951 120.200 0.195 0.000 2.256 12 E HA 0.577 4.907 4.350 -0.033 0.000 0.267 12 E C -1.855 174.909 176.600 0.272 0.000 0.892 12 E CA -0.765 55.700 56.400 0.108 0.000 0.775 12 E CB 2.695 32.424 29.700 0.048 0.000 1.207 12 E HN 0.528 nan 8.360 nan 0.000 0.420 13 Y N -1.107 119.285 120.300 0.153 0.000 2.588 13 Y HA 0.614 5.142 4.550 -0.037 0.000 0.343 13 Y C -1.156 174.836 175.900 0.154 0.000 1.065 13 Y CA -1.102 57.148 58.100 0.250 0.000 1.038 13 Y CB 1.822 40.438 38.460 0.259 0.000 1.297 13 Y HN 0.407 nan 8.280 nan 0.000 0.467 14 E N 2.669 123.058 120.200 0.315 0.000 2.302 14 E HA 0.430 4.760 4.350 -0.033 0.000 0.263 14 E C -1.705 175.055 176.600 0.265 0.000 0.897 14 E CA -0.741 55.751 56.400 0.153 0.000 0.809 14 E CB 2.308 32.056 29.700 0.079 0.000 1.270 14 E HN 0.748 nan 8.360 nan 0.000 0.410 15 V N 5.341 125.397 119.914 0.237 0.000 2.599 15 V HA 0.011 4.111 4.120 -0.033 0.000 0.300 15 V C 0.932 177.116 176.094 0.151 0.000 1.034 15 V CA 0.443 62.839 62.300 0.160 0.000 1.115 15 V CB 0.823 32.622 31.823 -0.041 0.000 0.934 15 V HN 0.632 nan 8.190 nan 0.000 0.485 16 K N 2.353 122.883 120.400 0.215 0.000 4.267 16 K HA 0.386 4.686 4.320 -0.033 0.000 0.252 16 K C -0.287 176.462 176.600 0.249 0.000 1.021 16 K CA -0.582 55.827 56.287 0.204 0.000 1.869 16 K CB 0.046 32.672 32.500 0.211 0.000 3.055 16 K HN 0.555 nan 8.250 nan 0.000 0.788 17 D N 1.663 122.237 120.400 0.290 0.000 2.354 17 D HA 0.240 4.860 4.640 -0.033 0.000 0.247 17 D C -0.083 176.427 176.300 0.350 0.000 1.138 17 D CA 0.080 54.259 54.000 0.299 0.000 0.958 17 D CB 0.512 41.467 40.800 0.259 0.000 1.144 17 D HN 0.277 nan 8.370 nan 0.000 0.458 18 K N -0.051 120.467 120.400 0.196 0.000 2.326 18 K HA 0.532 4.832 4.320 -0.033 0.000 0.275 18 K C 0.616 177.142 176.600 -0.123 0.000 1.018 18 K CA 0.148 56.391 56.287 -0.073 0.000 0.962 18 K CB 0.644 33.068 32.500 -0.127 0.000 0.953 18 K HN 0.509 nan 8.250 nan 0.000 0.475 19 A N 1.721 124.252 122.820 -0.482 0.000 2.140 19 A HA 0.379 4.679 4.320 -0.033 0.000 0.209 19 A C 0.563 177.941 177.584 -0.343 0.000 1.181 19 A CA 0.230 51.858 52.037 -0.682 0.000 0.824 19 A CB 0.117 18.386 19.000 -1.218 0.000 0.879 19 A HN 0.612 nan 8.150 nan 0.000 0.480 20 L N -0.685 120.334 121.223 -0.340 0.000 2.334 20 L HA 0.387 4.707 4.340 -0.033 0.000 0.276 20 L C 0.840 177.613 176.870 -0.161 0.000 1.014 20 L CA -1.065 53.643 54.840 -0.219 0.000 0.815 20 L CB 1.667 43.591 42.059 -0.225 0.000 1.268 20 L HN -0.078 nan 8.230 nan 0.000 0.428 21 K N 0.750 121.096 120.400 -0.090 0.000 2.089 21 K HA -0.103 4.197 4.320 -0.033 0.000 0.210 21 K C 0.091 176.651 176.600 -0.067 0.000 1.048 21 K CA 1.544 57.797 56.287 -0.058 0.000 0.926 21 K CB -0.142 32.338 32.500 -0.033 0.000 0.714 21 K HN 0.475 nan 8.250 nan 0.000 0.448 22 N N 0.767 119.421 118.700 -0.077 0.000 2.648 22 N HA 0.201 4.921 4.740 -0.033 0.000 0.261 22 N C -2.695 172.764 175.510 -0.085 0.000 1.138 22 N CA -0.928 52.083 53.050 -0.065 0.000 0.804 22 N CB 2.123 40.593 38.487 -0.029 0.000 1.237 22 N HN 0.077 nan 8.380 nan 0.000 0.532 23 P HA 0.221 nan 4.420 nan 0.000 0.287 23 P C -0.416 176.877 177.300 -0.012 0.000 1.296 23 P CA -0.436 62.542 63.100 -0.203 0.000 0.811 23 P CB 1.548 32.810 31.700 -0.730 0.000 1.211 24 E N 1.723 121.998 120.200 0.125 0.000 2.498 24 E HA 0.040 4.370 4.350 -0.033 0.000 0.252 24 E C -1.683 175.057 176.600 0.234 0.000 1.025 24 E CA -1.359 55.152 56.400 0.185 0.000 0.938 24 E CB -0.043 29.793 29.700 0.228 0.000 0.947 24 E HN 0.195 nan 8.360 nan 0.000 0.478 25 P HA 0.074 nan 4.420 nan 0.000 0.271 25 P C -0.455 176.902 177.300 0.095 0.000 1.216 25 P CA -0.018 63.159 63.100 0.128 0.000 0.771 25 P CB 0.604 32.347 31.700 0.073 0.000 0.864 26 I N -0.588 120.027 120.570 0.075 0.000 3.279 26 I HA 0.586 4.737 4.170 -0.033 0.000 0.315 26 I C -0.428 175.697 176.117 0.013 0.000 1.187 26 I CA -1.337 59.975 61.300 0.020 0.000 0.953 26 I CB 1.251 39.229 38.000 -0.038 0.000 1.279 26 I HN 0.401 nan 8.210 nan 0.000 0.465 27 S N 0.706 116.409 115.700 0.005 0.000 2.745 27 S HA 0.368 4.818 4.470 -0.033 0.000 0.292 27 S C 0.851 175.452 174.600 0.001 0.000 1.133 27 S CA 0.193 58.398 58.200 0.008 0.000 0.998 27 S CB 1.950 65.157 63.200 0.012 0.000 1.087 27 S HN 0.752 nan 8.310 nan 0.000 0.551 28 E N 0.930 121.133 120.200 0.005 0.000 2.118 28 E HA -0.230 4.100 4.350 -0.033 0.000 0.195 28 E C 1.385 177.984 176.600 -0.001 0.000 0.992 28 E CA 2.255 58.656 56.400 0.001 0.000 0.804 28 E CB -0.717 28.985 29.700 0.003 0.000 0.741 28 E HN 0.859 nan 8.360 nan 0.000 0.458 29 D N -0.658 119.746 120.400 0.006 0.000 2.182 29 D HA -0.192 4.429 4.640 -0.033 0.000 0.201 29 D C 1.722 178.036 176.300 0.023 0.000 0.986 29 D CA 1.598 55.604 54.000 0.011 0.000 0.847 29 D CB -0.100 40.712 40.800 0.019 0.000 0.942 29 D HN 0.361 nan 8.370 nan 0.000 0.467 30 M N -0.982 118.635 119.600 0.029 0.000 2.541 30 M HA 0.112 4.572 4.480 -0.033 0.000 0.252 30 M C 1.661 178.020 176.300 0.098 0.000 1.125 30 M CA 0.174 55.515 55.300 0.068 0.000 1.091 30 M CB 0.248 32.861 32.600 0.023 0.000 1.420 30 M HN -0.174 nan 8.290 nan 0.000 0.486 31 K N 1.839 122.253 120.400 0.023 0.000 2.113 31 K HA -0.100 4.200 4.320 -0.033 0.000 0.208 31 K C 0.604 177.219 176.600 0.024 0.000 1.047 31 K CA 1.205 57.499 56.287 0.012 0.000 0.928 31 K CB 0.027 32.516 32.500 -0.017 0.000 0.716 31 K HN 0.461 nan 8.250 nan 0.000 0.446 32 R N -2.416 118.002 120.500 -0.138 0.000 2.774 32 R HA 0.717 5.037 4.340 -0.033 0.000 0.272 32 R C -0.540 175.375 176.300 -0.641 0.000 1.000 32 R CA -0.900 54.866 56.100 -0.557 0.000 0.906 32 R CB 1.808 31.918 30.300 -0.316 0.000 1.227 32 R HN 0.032 nan 8.270 nan 0.000 0.468 33 G N 0.463 108.629 108.800 -1.056 0.000 2.646 33 G HA2 0.564 4.504 3.960 -0.033 0.000 0.291 33 G HA3 0.564 4.504 3.960 -0.033 0.000 0.291 33 G C -1.841 172.924 174.900 -0.225 0.000 1.445 33 G CA -0.985 43.894 45.100 -0.368 0.000 0.814 33 G HN 0.587 nan 8.290 nan 0.000 0.495 34 R N 0.560 121.042 120.500 -0.030 0.000 2.535 34 R HA 0.638 4.958 4.340 -0.033 0.000 0.274 34 R C -1.398 174.929 176.300 0.046 0.000 1.090 34 R CA -0.709 55.377 56.100 -0.024 0.000 0.930 34 R CB 1.700 31.970 30.300 -0.050 0.000 1.223 34 R HN 0.550 nan 8.270 nan 0.000 0.441 35 M N 2.502 122.122 119.600 0.034 0.000 2.591 35 M HA 0.440 4.900 4.480 -0.033 0.000 0.306 35 M C -0.999 175.359 176.300 0.098 0.000 1.190 35 M CA -0.714 54.644 55.300 0.096 0.000 0.889 35 M CB 2.809 35.508 32.600 0.166 0.000 1.728 35 M HN 0.581 nan 8.290 nan 0.000 0.458 36 E N 0.488 120.753 120.200 0.108 0.000 2.359 36 E HA 0.308 4.638 4.350 -0.033 0.000 0.266 36 E C -1.084 175.573 176.600 0.095 0.000 0.920 36 E CA -0.839 55.628 56.400 0.112 0.000 0.788 36 E CB 1.411 31.173 29.700 0.104 0.000 1.279 36 E HN 0.475 nan 8.360 nan 0.000 0.438 37 E N -0.027 120.214 120.200 0.069 0.000 2.197 37 E HA -0.175 4.155 4.350 -0.033 0.000 0.184 37 E C -1.143 175.528 176.600 0.119 0.000 1.439 37 E CA 0.627 57.065 56.400 0.062 0.000 0.688 37 E CB -1.318 28.430 29.700 0.081 0.000 1.090 37 E HN 0.256 nan 8.360 nan 0.000 0.341 38 V N 1.086 121.065 119.914 0.108 0.000 2.876 38 V HA 0.562 4.662 4.120 -0.033 0.000 0.312 38 V C -0.967 175.242 176.094 0.191 0.000 1.085 38 V CA -1.209 61.181 62.300 0.150 0.000 0.945 38 V CB 2.186 34.084 31.823 0.124 0.000 1.017 38 V HN 0.300 nan 8.190 nan 0.000 0.428 39 L N 6.895 128.210 121.223 0.154 0.000 2.261 39 L HA 0.591 4.911 4.340 -0.033 0.000 0.289 39 L C -0.512 176.378 176.870 0.033 0.000 1.059 39 L CA 0.301 55.196 54.840 0.090 0.000 0.816 39 L CB 1.173 43.206 42.059 -0.043 0.000 1.191 39 L HN 0.517 nan 8.230 nan 0.000 0.431 40 V N 5.320 125.230 119.914 -0.006 0.000 2.432 40 V HA 0.639 4.739 4.120 -0.033 0.000 0.275 40 V C 0.564 176.548 176.094 -0.183 0.000 1.043 40 V CA -0.305 61.928 62.300 -0.112 0.000 0.925 40 V CB 1.004 32.660 31.823 -0.277 0.000 0.985 40 V HN 0.924 nan 8.190 nan 0.000 0.466 41 A N 5.760 128.474 122.820 -0.176 0.000 2.511 41 A HA 0.704 5.004 4.320 -0.033 0.000 0.340 41 A C -0.608 176.897 177.584 -0.133 0.000 1.396 41 A CA -0.395 51.572 52.037 -0.118 0.000 0.887 41 A CB -0.224 18.741 19.000 -0.059 0.000 1.145 41 A HN 0.599 nan 8.150 nan 0.000 0.497 42 F N 1.927 121.851 119.950 -0.044 0.000 2.467 42 F HA 0.436 4.945 4.527 -0.030 0.000 0.362 42 F C 0.457 176.290 175.800 0.056 0.000 1.090 42 F CA 0.319 58.283 58.000 -0.061 0.000 1.202 42 F CB 0.715 39.459 39.000 -0.427 0.000 1.113 42 F HN 0.345 nan 8.300 nan 0.000 0.541 43 I N 2.279 123.038 120.570 0.314 0.000 2.533 43 I HA 0.251 4.401 4.170 -0.033 0.000 0.290 43 I C -0.530 175.729 176.117 0.237 0.000 1.056 43 I CA -0.578 60.856 61.300 0.223 0.000 1.057 43 I CB 2.167 40.250 38.000 0.139 0.000 1.240 43 I HN 0.375 nan 8.210 nan 0.000 0.423 44 S N 5.154 120.962 115.700 0.180 0.000 2.566 44 S HA 0.494 4.944 4.470 -0.033 0.000 0.324 44 S C -0.567 174.087 174.600 0.091 0.000 1.081 44 S CA -0.531 57.750 58.200 0.134 0.000 1.105 44 S CB 0.911 64.183 63.200 0.119 0.000 0.981 44 S HN 0.304 nan 8.310 nan 0.000 0.464 45 V N 6.078 126.043 119.914 0.085 0.000 2.427 45 V HA 0.281 4.381 4.120 -0.033 0.000 0.268 45 V C 0.474 176.593 176.094 0.041 0.000 1.046 45 V CA -0.284 62.052 62.300 0.060 0.000 0.970 45 V CB 0.397 32.257 31.823 0.061 0.000 1.001 45 V HN 0.809 nan 8.190 nan 0.000 0.476 46 E N 2.999 123.218 120.200 0.031 0.000 2.283 46 E HA 0.242 4.572 4.350 -0.033 0.000 0.267 46 E C 0.711 177.320 176.600 0.015 0.000 1.045 46 E CA -0.759 55.654 56.400 0.022 0.000 0.884 46 E CB 1.180 30.893 29.700 0.022 0.000 1.106 46 E HN 0.494 nan 8.360 nan 0.000 0.408 47 K N 1.091 121.498 120.400 0.011 0.000 2.059 47 K HA -0.220 4.080 4.320 -0.033 0.000 0.212 47 K C 1.569 178.172 176.600 0.006 0.000 1.050 47 K CA 1.866 58.158 56.287 0.007 0.000 0.927 47 K CB -0.743 31.761 32.500 0.005 0.000 0.714 47 K HN 0.422 nan 8.250 nan 0.000 0.447 48 V N 1.793 121.712 119.914 0.007 0.000 2.317 48 V HA -0.310 3.790 4.120 -0.033 0.000 0.251 48 V C 1.711 177.808 176.094 0.005 0.000 1.065 48 V CA 2.334 64.638 62.300 0.006 0.000 1.049 48 V CB -0.816 31.011 31.823 0.008 0.000 0.651 48 V HN 0.382 nan 8.190 nan 0.000 0.450 49 D N 0.023 120.427 120.400 0.006 0.000 2.271 49 D HA -0.193 4.427 4.640 -0.033 0.000 0.207 49 D C 2.084 178.383 176.300 -0.002 0.000 0.983 49 D CA 1.210 55.212 54.000 0.004 0.000 0.878 49 D CB -0.275 40.529 40.800 0.007 0.000 0.920 49 D HN 0.618 nan 8.370 nan 0.000 0.479 50 E N 0.413 120.612 120.200 -0.002 0.000 2.265 50 E HA -0.136 4.194 4.350 -0.033 0.000 0.196 50 E C 1.854 178.451 176.600 -0.006 0.000 0.996 50 E CA 0.584 56.980 56.400 -0.006 0.000 0.832 50 E CB 0.102 29.799 29.700 -0.005 0.000 0.756 50 E HN 0.335 nan 8.360 nan 0.000 0.491 51 K N 0.396 120.794 120.400 -0.003 0.000 2.025 51 K HA -0.074 4.226 4.320 -0.033 0.000 0.207 51 K C 1.136 177.733 176.600 -0.004 0.000 1.049 51 K CA 0.849 57.134 56.287 -0.003 0.000 0.933 51 K CB 0.089 32.588 32.500 -0.001 0.000 0.714 51 K HN -0.076 nan 8.250 nan 0.000 0.438 52 N N -0.434 118.264 118.700 -0.004 0.000 2.726 52 N HA 0.170 4.890 4.740 -0.033 0.000 0.253 52 N C -2.584 172.922 175.510 -0.006 0.000 1.530 52 N CA -1.685 51.362 53.050 -0.005 0.000 0.772 52 N CB 1.082 39.567 38.487 -0.003 0.000 1.220 52 N HN -0.229 nan 8.380 nan 0.000 0.508 53 P HA -0.192 nan 4.420 nan 0.000 0.217 53 P C 1.100 178.393 177.300 -0.012 0.000 1.158 53 P CA 1.340 64.432 63.100 -0.014 0.000 0.887 53 P CB 0.547 32.235 31.700 -0.021 0.000 0.792 54 E N -0.156 120.037 120.200 -0.011 0.000 2.072 54 E HA -0.207 4.123 4.350 -0.033 0.000 0.191 54 E C 2.039 178.636 176.600 -0.005 0.000 0.985 54 E CA 1.348 57.742 56.400 -0.009 0.000 0.801 54 E CB -0.780 28.916 29.700 -0.008 0.000 0.750 54 E HN 0.239 nan 8.360 nan 0.000 0.452 55 E N -0.310 119.887 120.200 -0.004 0.000 2.038 55 E HA -0.180 4.150 4.350 -0.033 0.000 0.195 55 E C 2.043 178.643 176.600 -0.000 0.000 1.000 55 E CA 1.828 58.227 56.400 -0.002 0.000 0.803 55 E CB -0.017 29.682 29.700 -0.001 0.000 0.750 55 E HN 0.207 nan 8.360 nan 0.000 0.448 56 V N 0.870 120.783 119.914 -0.000 0.000 2.287 56 V HA -0.273 3.827 4.120 -0.033 0.000 0.248 56 V C 2.494 178.589 176.094 0.002 0.000 1.053 56 V CA 1.994 64.295 62.300 0.002 0.000 1.027 56 V CB -0.628 31.197 31.823 0.003 0.000 0.646 56 V HN 0.242 nan 8.190 nan 0.000 0.447 57 S N 0.091 115.790 115.700 -0.001 0.000 2.359 57 S HA -0.154 4.296 4.470 -0.033 0.000 0.224 57 S C 1.913 176.513 174.600 0.001 0.000 1.035 57 S CA 1.672 59.872 58.200 -0.001 0.000 1.018 57 S CB -0.419 62.779 63.200 -0.004 0.000 0.876 57 S HN 0.469 nan 8.310 nan 0.000 0.448 58 L N 1.323 122.547 121.223 0.001 0.000 2.012 58 L HA -0.166 4.154 4.340 -0.033 0.000 0.210 58 L C 2.566 179.439 176.870 0.004 0.000 1.073 58 L CA 1.130 55.971 54.840 0.003 0.000 0.748 58 L CB -0.573 41.487 42.059 0.002 0.000 0.891 58 L HN 0.201 nan 8.230 nan 0.000 0.431 59 K N 0.390 120.792 120.400 0.003 0.000 2.020 59 K HA -0.193 4.107 4.320 -0.033 0.000 0.212 59 K C 2.202 178.803 176.600 0.002 0.000 1.050 59 K CA 1.746 58.035 56.287 0.004 0.000 0.929 59 K CB -0.717 31.786 32.500 0.005 0.000 0.714 59 K HN 0.315 nan 8.250 nan 0.000 0.443 60 A N 1.571 124.392 122.820 0.002 0.000 1.940 60 A HA -0.143 4.157 4.320 -0.033 0.000 0.219 60 A C 2.322 179.899 177.584 -0.012 0.000 1.176 60 A CA 1.385 53.421 52.037 -0.002 0.000 0.631 60 A CB -0.664 18.337 19.000 0.002 0.000 0.814 60 A HN 0.244 nan 8.150 nan 0.000 0.446 61 I N -0.755 119.811 120.570 -0.007 0.000 2.286 61 I HA -0.233 3.917 4.170 -0.033 0.000 0.248 61 I C 2.548 178.665 176.117 -0.000 0.000 1.115 61 I CA 1.741 63.036 61.300 -0.007 0.000 1.392 61 I CB -0.269 37.735 38.000 0.007 0.000 1.065 61 I HN 0.400 nan 8.210 nan 0.000 0.418 62 E N 1.268 121.472 120.200 0.007 0.000 2.028 62 E HA -0.215 4.115 4.350 -0.033 0.000 0.191 62 E C 2.067 178.669 176.600 0.003 0.000 0.988 62 E CA 1.450 57.858 56.400 0.014 0.000 0.799 62 E CB -0.056 29.651 29.700 0.012 0.000 0.755 62 E HN 0.260 nan 8.360 nan 0.000 0.447 63 E N 0.304 120.500 120.200 -0.006 0.000 2.077 63 E HA -0.151 4.179 4.350 -0.033 0.000 0.193 63 E C 2.362 178.942 176.600 -0.035 0.000 0.989 63 E CA 1.126 57.519 56.400 -0.013 0.000 0.800 63 E CB -0.317 29.378 29.700 -0.008 0.000 0.746 63 E HN 0.436 nan 8.360 nan 0.000 0.452 64 I N 0.942 121.480 120.570 -0.055 0.000 2.315 64 I HA -0.225 3.925 4.170 -0.033 0.000 0.248 64 I C 2.320 178.334 176.117 -0.172 0.000 1.117 64 I CA 0.727 61.962 61.300 -0.109 0.000 1.404 64 I CB -0.184 37.742 38.000 -0.123 0.000 1.071 64 I HN -0.034 nan 8.210 nan 0.000 0.419 65 S N 0.590 116.217 115.700 -0.121 0.000 2.356 65 S HA -0.234 4.216 4.470 -0.033 0.000 0.223 65 S C 1.995 176.603 174.600 0.014 0.000 1.032 65 S CA 1.428 59.589 58.200 -0.067 0.000 1.005 65 S CB -0.246 63.043 63.200 0.148 0.000 0.867 65 S HN 0.352 nan 8.310 nan 0.000 0.449 66 K N 1.084 121.491 120.400 0.011 0.000 2.032 66 K HA -0.114 4.186 4.320 -0.033 0.000 0.209 66 K C 1.891 178.485 176.600 -0.010 0.000 1.048 66 K CA 1.444 57.740 56.287 0.016 0.000 0.927 66 K CB -0.260 32.245 32.500 0.007 0.000 0.712 66 K HN 0.169 nan 8.250 nan 0.000 0.441 67 V N 1.088 120.975 119.914 -0.046 0.000 2.358 67 V HA -0.218 3.883 4.120 -0.033 0.000 0.246 67 V C 2.416 178.450 176.094 -0.100 0.000 1.047 67 V CA 1.847 64.107 62.300 -0.067 0.000 1.035 67 V CB -0.688 31.090 31.823 -0.074 0.000 0.658 67 V HN 0.507 nan 8.190 nan 0.000 0.452 68 A N -0.125 122.617 122.820 -0.131 0.000 1.908 68 A HA -0.233 4.068 4.320 -0.033 0.000 0.218 68 A C 2.208 179.795 177.584 0.004 0.000 1.181 68 A CA 1.856 53.809 52.037 -0.140 0.000 0.627 68 A CB -0.419 18.365 19.000 -0.359 0.000 0.818 68 A HN 0.569 nan 8.150 nan 0.000 0.445 69 E N 0.042 120.289 120.200 0.078 0.000 2.031 69 E HA -0.238 4.092 4.350 -0.033 0.000 0.193 69 E C 2.227 178.841 176.600 0.024 0.000 0.994 69 E CA 1.558 58.012 56.400 0.091 0.000 0.800 69 E CB -0.582 29.173 29.700 0.091 0.000 0.752 69 E HN 0.809 nan 8.360 nan 0.000 0.447 70 Q N 0.459 120.257 119.800 -0.004 0.000 2.077 70 Q HA -0.142 4.178 4.340 -0.033 0.000 0.206 70 Q C 2.381 178.358 176.000 -0.039 0.000 0.989 70 Q CA 2.069 57.861 55.803 -0.018 0.000 0.853 70 Q CB -0.350 28.375 28.738 -0.023 0.000 0.907 70 Q HN 0.322 nan 8.270 nan 0.000 0.418 71 V N -2.111 117.741 119.914 -0.102 0.000 3.623 71 V HA 0.095 4.195 4.120 -0.033 0.000 0.271 71 V C 0.113 176.140 176.094 -0.111 0.000 1.248 71 V CA 0.109 62.306 62.300 -0.172 0.000 1.156 71 V CB -0.576 30.944 31.823 -0.506 0.000 0.870 71 V HN 0.320 nan 8.190 nan 0.000 0.453 72 K N 0.026 120.401 120.400 -0.042 0.000 3.239 72 K HA -0.135 4.165 4.320 -0.033 0.000 0.270 72 K C 0.223 176.868 176.600 0.075 0.000 1.049 72 K CA 0.595 56.903 56.287 0.035 0.000 0.769 72 K CB -2.042 30.489 32.500 0.052 0.000 1.305 72 K HN 0.950 nan 8.250 nan 0.000 0.469 73 A N 0.839 123.688 122.820 0.049 0.000 2.292 73 A HA 0.360 4.660 4.320 -0.033 0.000 0.319 73 A C 0.757 178.461 177.584 0.201 0.000 1.206 73 A CA -0.683 51.426 52.037 0.120 0.000 0.835 73 A CB 0.569 19.587 19.000 0.031 0.000 1.164 73 A HN 0.383 nan 8.150 nan 0.000 0.505 74 E N 1.218 121.541 120.200 0.206 0.000 2.452 74 E HA 0.031 4.361 4.350 -0.033 0.000 0.197 74 E C -0.388 176.375 176.600 0.271 0.000 1.022 74 E CA 0.066 56.617 56.400 0.251 0.000 0.890 74 E CB 0.292 30.076 29.700 0.141 0.000 0.918 74 E HN 0.627 nan 8.360 nan 0.000 0.496 75 N N 0.962 119.780 118.700 0.196 0.000 2.342 75 N HA 0.305 5.025 4.740 -0.033 0.000 0.293 75 N C -1.078 174.498 175.510 0.109 0.000 1.026 75 N CA -0.263 52.885 53.050 0.163 0.000 0.857 75 N CB 2.677 41.258 38.487 0.156 0.000 1.256 75 N HN -0.199 nan 8.380 nan 0.000 0.484 76 V N 2.097 122.060 119.914 0.081 0.000 2.709 76 V HA 0.470 4.570 4.120 -0.033 0.000 0.308 76 V C -1.047 175.117 176.094 0.117 0.000 1.062 76 V CA -0.856 61.453 62.300 0.015 0.000 0.901 76 V CB 1.965 33.682 31.823 -0.177 0.000 1.003 76 V HN 0.536 nan 8.190 nan 0.000 0.425 77 F N 4.031 123.965 119.950 -0.027 0.000 2.449 77 F HA 0.681 5.189 4.527 -0.031 0.000 0.342 77 F C -0.181 175.595 175.800 -0.041 0.000 1.127 77 F CA -0.616 57.383 58.000 -0.000 0.000 0.975 77 F CB 1.695 40.694 39.000 -0.002 0.000 1.146 77 F HN 0.287 nan 8.300 nan 0.000 0.444 78 V N 7.169 126.821 119.914 -0.437 0.000 2.389 78 V HA 0.090 4.190 4.120 -0.033 0.000 0.264 78 V C -0.997 174.895 176.094 -0.337 0.000 1.049 78 V CA -0.467 61.677 62.300 -0.260 0.000 0.932 78 V CB 0.363 32.099 31.823 -0.146 0.000 1.011 78 V HN 0.597 nan 8.190 nan 0.000 0.475 79 Y N 7.873 128.057 120.300 -0.194 0.000 2.388 79 Y HA 0.499 5.028 4.550 -0.034 0.000 0.328 79 Y C -2.499 173.448 175.900 0.078 0.000 0.963 79 Y CA -3.170 54.886 58.100 -0.073 0.000 1.240 79 Y CB 2.133 40.449 38.460 -0.240 0.000 1.118 79 Y HN 0.516 nan 8.280 nan 0.000 0.484 80 P HA 0.054 nan 4.420 nan 0.000 0.266 80 P C -1.212 176.404 177.300 0.527 0.000 1.215 80 P CA 0.706 63.964 63.100 0.264 0.000 0.763 80 P CB -0.013 31.750 31.700 0.105 0.000 0.806 81 F N 3.532 123.652 119.950 0.283 0.000 3.090 81 F HA 0.477 4.979 4.527 -0.041 0.000 0.381 81 F C 0.299 176.157 175.800 0.097 0.000 1.231 81 F CA -0.698 57.467 58.000 0.274 0.000 1.177 81 F CB 0.689 39.906 39.000 0.362 0.000 1.598 81 F HN 0.300 nan 8.300 nan 0.000 0.589 82 A N 3.468 126.140 122.820 -0.246 0.000 2.281 82 A HA 0.105 4.405 4.320 -0.033 0.000 0.231 82 A C 0.555 177.737 177.584 -0.670 0.000 1.317 82 A CA 0.394 52.201 52.037 -0.383 0.000 0.959 82 A CB -0.877 17.870 19.000 -0.420 0.000 0.900 82 A HN 0.758 nan 8.150 nan 0.000 0.497 83 H N -0.923 117.987 119.070 -0.266 0.000 2.662 83 H HA 0.263 4.804 4.556 -0.025 0.000 0.268 83 H C 0.779 176.136 175.328 0.049 0.000 1.152 83 H CA -0.055 55.886 56.048 -0.178 0.000 1.072 83 H CB 0.387 29.915 29.762 -0.390 0.000 1.660 83 H HN 0.466 nan 8.280 nan 0.000 0.584 84 L N -0.460 120.876 121.223 0.188 0.000 2.554 84 L HA 0.158 4.478 4.340 -0.033 0.000 0.225 84 L C 0.728 177.660 176.870 0.103 0.000 1.104 84 L CA 0.252 55.205 54.840 0.187 0.000 0.866 84 L CB 0.587 42.775 42.059 0.216 0.000 1.047 84 L HN -0.039 nan 8.230 nan 0.000 0.468 85 S N -1.653 114.085 115.700 0.063 0.000 2.569 85 S HA 0.432 4.882 4.470 -0.033 0.000 0.280 85 S C 0.203 174.811 174.600 0.014 0.000 1.111 85 S CA -0.429 57.794 58.200 0.037 0.000 0.887 85 S CB 2.043 65.263 63.200 0.033 0.000 1.095 85 S HN -0.036 nan 8.310 nan 0.000 0.476 86 S N 1.838 117.548 115.700 0.017 0.000 2.663 86 S HA 0.318 4.768 4.470 -0.033 0.000 0.243 86 S C -0.249 174.353 174.600 0.004 0.000 1.009 86 S CA -0.243 57.963 58.200 0.010 0.000 0.988 86 S CB 0.200 63.412 63.200 0.020 0.000 0.896 86 S HN 0.645 nan 8.310 nan 0.000 0.502 87 E N 1.964 122.167 120.200 0.004 0.000 3.898 87 E HA 0.353 4.683 4.350 -0.033 0.000 0.219 87 E C -0.799 175.803 176.600 0.003 0.000 1.207 87 E CA -0.129 56.274 56.400 0.004 0.000 1.240 87 E CB -0.013 29.692 29.700 0.009 0.000 1.239 87 E HN 0.333 nan 8.360 nan 0.000 0.422 88 L N 1.003 122.222 121.223 -0.006 0.000 2.439 88 L HA 0.504 4.824 4.340 -0.033 0.000 0.269 88 L C 0.776 177.649 176.870 0.004 0.000 1.179 88 L CA -0.656 54.180 54.840 -0.006 0.000 0.828 88 L CB 0.801 42.843 42.059 -0.029 0.000 1.106 88 L HN 0.289 nan 8.230 nan 0.000 0.467 89 A N 3.130 125.959 122.820 0.015 0.000 2.322 89 A HA 0.351 4.651 4.320 -0.033 0.000 0.269 89 A C -0.120 177.478 177.584 0.024 0.000 1.094 89 A CA -0.721 51.325 52.037 0.016 0.000 0.807 89 A CB 0.389 19.399 19.000 0.016 0.000 1.047 89 A HN 0.775 nan 8.150 nan 0.000 0.487 90 K N 1.780 122.189 120.400 0.015 0.000 2.436 90 K HA 0.119 4.419 4.320 -0.033 0.000 0.275 90 K C -2.277 174.348 176.600 0.043 0.000 0.999 90 K CA -0.728 55.572 56.287 0.021 0.000 0.980 90 K CB 0.016 32.520 32.500 0.006 0.000 0.919 90 K HN 0.255 nan 8.250 nan 0.000 0.484 91 P HA -0.341 nan 4.420 nan 0.000 0.217 91 P C 1.517 178.816 177.300 -0.001 0.000 1.162 91 P CA 2.348 65.557 63.100 0.182 0.000 0.901 91 P CB -0.033 31.786 31.700 0.199 0.000 0.793 92 S N -1.064 114.619 115.700 -0.027 0.000 2.372 92 S HA -0.196 4.254 4.470 -0.033 0.000 0.227 92 S C 1.997 176.519 174.600 -0.130 0.000 1.044 92 S CA 2.171 60.318 58.200 -0.089 0.000 1.050 92 S CB -1.881 61.289 63.200 -0.050 0.000 0.901 92 S HN -0.014 nan 8.310 nan 0.000 0.447 93 V N 2.774 122.637 119.914 -0.084 0.000 2.358 93 V HA -0.049 4.051 4.120 -0.033 0.000 0.246 93 V C 3.154 179.179 176.094 -0.114 0.000 1.047 93 V CA 1.454 63.706 62.300 -0.081 0.000 1.035 93 V CB -1.676 30.123 31.823 -0.040 0.000 0.658 93 V HN 0.685 nan 8.190 nan 0.000 0.452 94 A N -0.192 122.565 122.820 -0.106 0.000 1.865 94 A HA -0.303 3.998 4.320 -0.033 0.000 0.217 94 A C 2.312 179.688 177.584 -0.347 0.000 1.191 94 A CA 2.521 54.497 52.037 -0.103 0.000 0.623 94 A CB -0.588 18.476 19.000 0.107 0.000 0.826 94 A HN 0.493 nan 8.150 nan 0.000 0.444 95 M N -0.720 118.407 119.600 -0.787 0.000 2.149 95 M HA -0.205 4.256 4.480 -0.033 0.000 0.261 95 M C 1.762 177.795 176.300 -0.445 0.000 1.064 95 M CA 2.458 57.146 55.300 -1.019 0.000 1.102 95 M CB -0.246 31.648 32.600 -1.178 0.000 1.369 95 M HN 0.538 nan 8.290 nan 0.000 0.408 96 D N 0.206 120.430 120.400 -0.293 0.000 2.084 96 D HA -0.135 4.485 4.640 -0.033 0.000 0.196 96 D C 1.742 177.970 176.300 -0.120 0.000 0.985 96 D CA 1.581 55.480 54.000 -0.169 0.000 0.826 96 D CB -0.184 40.543 40.800 -0.121 0.000 0.978 96 D HN 0.462 nan 8.370 nan 0.000 0.456 97 I N 0.223 120.730 120.570 -0.106 0.000 2.208 97 I HA -0.266 3.884 4.170 -0.033 0.000 0.245 97 I C 2.415 178.502 176.117 -0.050 0.000 1.097 97 I CA 0.754 62.018 61.300 -0.060 0.000 1.363 97 I CB -0.266 37.710 38.000 -0.040 0.000 1.051 97 I HN 0.149 nan 8.210 nan 0.000 0.413 98 L N 0.320 121.497 121.223 -0.077 0.000 2.127 98 L HA -0.255 4.065 4.340 -0.033 0.000 0.211 98 L C 2.422 179.266 176.870 -0.042 0.000 1.089 98 L CA 1.377 56.186 54.840 -0.052 0.000 0.757 98 L CB -0.770 41.250 42.059 -0.066 0.000 0.899 98 L HN 0.435 nan 8.230 nan 0.000 0.434 99 N N 0.398 119.054 118.700 -0.073 0.000 2.171 99 N HA -0.153 4.567 4.740 -0.033 0.000 0.184 99 N C 1.990 177.531 175.510 0.052 0.000 1.021 99 N CA 0.881 53.917 53.050 -0.024 0.000 0.854 99 N CB 0.176 38.623 38.487 -0.066 0.000 0.994 99 N HN 0.338 nan 8.380 nan 0.000 0.426 100 R N 0.460 120.967 120.500 0.011 0.000 2.070 100 R HA -0.067 4.253 4.340 -0.033 0.000 0.233 100 R C 2.373 178.690 176.300 0.029 0.000 1.137 100 R CA 1.201 57.310 56.100 0.016 0.000 0.945 100 R CB -0.643 29.654 30.300 -0.005 0.000 0.845 100 R HN 0.061 nan 8.270 nan 0.000 0.430 101 V N 0.816 120.747 119.914 0.028 0.000 2.252 101 V HA -0.326 3.774 4.120 -0.033 0.000 0.249 101 V C 2.117 178.237 176.094 0.044 0.000 1.056 101 V CA 2.089 64.404 62.300 0.025 0.000 1.022 101 V CB -0.750 31.085 31.823 0.019 0.000 0.641 101 V HN 0.295 nan 8.190 nan 0.000 0.445 102 Y N 0.870 121.131 120.300 -0.065 0.000 2.081 102 Y HA -0.293 4.238 4.550 -0.033 0.000 0.280 102 Y C 2.770 178.646 175.900 -0.040 0.000 1.163 102 Y CA 2.155 60.211 58.100 -0.073 0.000 1.135 102 Y CB -0.400 38.002 38.460 -0.097 0.000 0.970 102 Y HN 0.200 nan 8.280 nan 0.000 0.498 103 Q N -0.110 119.704 119.800 0.024 0.000 2.084 103 Q HA -0.132 4.188 4.340 -0.033 0.000 0.202 103 Q C 2.580 178.537 176.000 -0.073 0.000 0.978 103 Q CA 1.501 57.269 55.803 -0.058 0.000 0.844 103 Q CB -1.228 27.527 28.738 0.027 0.000 0.898 103 Q HN 0.669 nan 8.270 nan 0.000 0.426 104 G N 0.526 109.308 108.800 -0.030 0.000 2.422 104 G HA2 -0.210 3.731 3.960 -0.033 0.000 0.218 104 G HA3 -0.210 3.731 3.960 -0.033 0.000 0.218 104 G C 1.403 176.299 174.900 -0.005 0.000 1.146 104 G CA 0.461 45.553 45.100 -0.014 0.000 0.769 104 G HN 0.223 nan 8.290 nan 0.000 0.547 105 L N 0.536 121.740 121.223 -0.032 0.000 2.056 105 L HA 0.096 4.416 4.340 -0.033 0.000 0.207 105 L C 2.763 179.667 176.870 0.057 0.000 1.078 105 L CA 1.409 56.263 54.840 0.022 0.000 0.749 105 L CB -0.544 41.471 42.059 -0.074 0.000 0.901 105 L HN 0.178 nan 8.230 nan 0.000 0.433 106 K N -0.521 119.813 120.400 -0.111 0.000 2.097 106 K HA -0.177 4.123 4.320 -0.033 0.000 0.206 106 K C 1.892 178.461 176.600 -0.051 0.000 1.049 106 K CA 1.236 57.456 56.287 -0.111 0.000 0.933 106 K CB -0.106 32.260 32.500 -0.223 0.000 0.717 106 K HN 0.409 nan 8.250 nan 0.000 0.442 107 E N 0.422 120.597 120.200 -0.042 0.000 2.204 107 E HA -0.132 4.198 4.350 -0.033 0.000 0.195 107 E C 1.648 178.234 176.600 -0.024 0.000 0.990 107 E CA 0.686 57.069 56.400 -0.029 0.000 0.821 107 E CB 0.172 29.860 29.700 -0.020 0.000 0.750 107 E HN 0.106 nan 8.360 nan 0.000 0.477 108 R N -0.541 119.969 120.500 0.017 0.000 2.313 108 R HA 0.050 4.370 4.340 -0.033 0.000 0.199 108 R C 1.188 177.363 176.300 -0.207 0.000 0.958 108 R CA 0.749 56.840 56.100 -0.015 0.000 1.047 108 R CB 0.092 30.508 30.300 0.193 0.000 0.955 108 R HN 0.308 nan 8.270 nan 0.000 0.481 109 G N 0.656 109.370 108.800 -0.144 0.000 2.143 109 G HA2 -0.279 3.661 3.960 -0.033 0.000 0.249 109 G HA3 -0.279 3.661 3.960 -0.033 0.000 0.249 109 G C -0.036 174.711 174.900 -0.255 0.000 0.981 109 G CA -0.159 44.818 45.100 -0.205 0.000 0.665 109 G HN 0.234 nan 8.290 nan 0.000 0.528 110 F N 0.665 120.584 119.950 -0.051 0.000 2.370 110 F HA 0.397 4.904 4.527 -0.032 0.000 0.324 110 F C 1.005 176.779 175.800 -0.044 0.000 1.116 110 F CA -0.589 57.388 58.000 -0.038 0.000 1.123 110 F CB 0.748 39.724 39.000 -0.040 0.000 1.238 110 F HN 0.097 nan 8.300 nan 0.000 0.536 111 N N 1.092 119.910 118.700 0.197 0.000 2.408 111 N HA 0.408 5.128 4.740 -0.033 0.000 0.257 111 N C -1.663 173.916 175.510 0.116 0.000 1.064 111 N CA -0.227 52.892 53.050 0.114 0.000 0.952 111 N CB 0.660 39.213 38.487 0.111 0.000 1.093 111 N HN 0.289 nan 8.380 nan 0.000 0.490 112 V N 1.906 121.847 119.914 0.045 0.000 2.555 112 V HA 0.715 4.815 4.120 -0.033 0.000 0.302 112 V C 0.758 176.940 176.094 0.146 0.000 1.038 112 V CA -0.802 61.511 62.300 0.022 0.000 0.887 112 V CB 1.542 33.236 31.823 -0.215 0.000 0.991 112 V HN 0.759 nan 8.190 nan 0.000 0.434 113 G N 2.780 111.688 108.800 0.181 0.000 2.630 113 G HA2 0.879 4.820 3.960 -0.033 0.000 0.296 113 G HA3 0.879 4.820 3.960 -0.033 0.000 0.296 113 G C -1.213 173.403 174.900 -0.474 0.000 1.285 113 G CA -0.790 44.395 45.100 0.143 0.000 0.958 113 G HN 0.886 nan 8.290 nan 0.000 0.479 114 K N -1.499 118.451 120.400 -0.749 0.000 2.579 114 K HA 0.768 5.068 4.320 -0.033 0.000 0.284 114 K C -1.184 174.943 176.600 -0.787 0.000 0.990 114 K CA -0.968 54.618 56.287 -1.168 0.000 0.880 114 K CB 1.800 33.793 32.500 -0.845 0.000 1.488 114 K HN 0.901 nan 8.250 nan 0.000 0.425 115 A N 1.455 123.808 122.820 -0.777 0.000 2.340 115 A HA 0.669 4.969 4.320 -0.033 0.000 0.331 115 A C -2.515 174.752 177.584 -0.530 0.000 1.140 115 A CA -1.876 49.666 52.037 -0.825 0.000 0.801 115 A CB 0.529 18.848 19.000 -1.136 0.000 1.234 115 A HN 0.602 nan 8.150 nan 0.000 0.469 116 P HA 0.130 nan 4.420 nan 0.000 0.269 116 P C -0.719 176.601 177.300 0.033 0.000 1.209 116 P CA 0.153 63.161 63.100 -0.154 0.000 0.776 116 P CB 0.346 31.922 31.700 -0.207 0.000 0.876 117 F N 1.590 121.542 119.950 0.004 0.000 2.399 117 F HA 0.443 4.953 4.527 -0.030 0.000 0.342 117 F C 1.407 177.240 175.800 0.055 0.000 1.106 117 F CA 1.319 59.325 58.000 0.009 0.000 1.196 117 F CB 0.460 39.430 39.000 -0.051 0.000 1.163 117 F HN 0.689 nan 8.300 nan 0.000 0.547 118 G N 3.215 111.538 108.800 -0.795 0.000 2.137 118 G HA2 -0.287 3.653 3.960 -0.033 0.000 0.237 118 G HA3 -0.287 3.653 3.960 -0.033 0.000 0.237 118 G C -0.861 173.589 174.900 -0.750 0.000 1.002 118 G CA 0.128 44.785 45.100 -0.739 0.000 0.702 118 G HN 0.695 nan 8.290 nan 0.000 0.515 119 Y N -1.646 118.447 120.300 -0.346 0.000 2.570 119 Y HA 0.700 5.229 4.550 -0.036 0.000 0.345 119 Y C 0.049 175.801 175.900 -0.246 0.000 1.014 119 Y CA -1.757 56.195 58.100 -0.246 0.000 1.063 119 Y CB 1.043 39.456 38.460 -0.078 0.000 1.272 119 Y HN 0.082 nan 8.280 nan 0.000 0.477 120 Y N 1.193 121.611 120.300 0.196 0.000 2.313 120 Y HA 0.520 5.053 4.550 -0.027 0.000 0.332 120 Y C -0.345 175.694 175.900 0.232 0.000 1.071 120 Y CA -0.765 57.439 58.100 0.173 0.000 1.169 120 Y CB 1.038 39.574 38.460 0.126 0.000 1.192 120 Y HN 0.329 nan 8.280 nan 0.000 0.487 121 K N 1.581 122.243 120.400 0.437 0.000 2.426 121 K HA 0.806 5.106 4.320 -0.033 0.000 0.251 121 K C -1.013 175.881 176.600 0.490 0.000 0.941 121 K CA -0.801 55.746 56.287 0.433 0.000 0.808 121 K CB 2.083 34.841 32.500 0.429 0.000 1.265 121 K HN 0.642 nan 8.250 nan 0.000 0.432 122 A N 2.102 125.152 122.820 0.384 0.000 2.302 122 A HA 0.832 5.132 4.320 -0.033 0.000 0.285 122 A C -0.852 176.997 177.584 0.442 0.000 1.105 122 A CA -0.297 51.906 52.037 0.276 0.000 0.816 122 A CB -0.094 18.993 19.000 0.145 0.000 1.067 122 A HN 0.681 nan 8.150 nan 0.000 0.489 123 F N -1.228 118.877 119.950 0.258 0.000 2.693 123 F HA 0.759 5.281 4.527 -0.007 0.000 0.309 123 F C -1.029 174.884 175.800 0.189 0.000 1.129 123 F CA -1.062 57.108 58.000 0.283 0.000 0.948 123 F CB 1.550 40.806 39.000 0.426 0.000 1.315 123 F HN 0.441 nan 8.300 nan 0.000 0.447 124 K N 3.168 123.798 120.400 0.384 0.000 2.443 124 K HA 0.742 5.042 4.320 -0.033 0.000 0.252 124 K C -1.694 175.178 176.600 0.454 0.000 0.933 124 K CA -0.717 55.745 56.287 0.292 0.000 0.792 124 K CB 3.043 35.682 32.500 0.231 0.000 1.185 124 K HN 0.837 nan 8.250 nan 0.000 0.425 125 I N 0.161 120.923 120.570 0.320 0.000 2.969 125 I HA 0.376 4.527 4.170 -0.033 0.000 0.307 125 I C -1.397 174.583 176.117 -0.229 0.000 1.149 125 I CA -0.484 60.858 61.300 0.070 0.000 1.008 125 I CB 2.441 40.548 38.000 0.178 0.000 1.232 125 I HN 0.562 nan 8.210 nan 0.000 0.435 126 S N 5.532 120.878 115.700 -0.590 0.000 2.652 126 S HA 0.300 4.751 4.470 -0.033 0.000 0.252 126 S C -0.909 173.481 174.600 -0.351 0.000 1.219 126 S CA -0.501 57.383 58.200 -0.526 0.000 1.151 126 S CB 0.449 63.115 63.200 -0.890 0.000 1.080 126 S HN 0.715 nan 8.310 nan 0.000 0.481 127 C N 5.860 125.036 119.300 -0.207 0.000 2.585 127 C HA 0.398 4.838 4.460 -0.033 0.000 0.406 127 C C 1.705 176.565 174.990 -0.216 0.000 1.312 127 C CA -0.107 58.809 59.018 -0.171 0.000 1.924 127 C CB -0.684 26.996 27.740 -0.099 0.000 2.578 127 C HN 1.066 nan 8.230 nan 0.000 0.580 128 K N 3.283 123.508 120.400 -0.291 0.000 2.152 128 K HA 0.033 4.333 4.320 -0.033 0.000 0.206 128 K C 1.626 177.944 176.600 -0.470 0.000 1.048 128 K CA 1.331 57.350 56.287 -0.446 0.000 0.933 128 K CB -0.199 31.897 32.500 -0.674 0.000 0.721 128 K HN 1.193 nan 8.250 nan 0.000 0.447 129 G N 1.474 110.092 108.800 -0.304 0.000 2.136 129 G HA2 -0.266 3.674 3.960 -0.033 0.000 0.242 129 G HA3 -0.266 3.674 3.960 -0.033 0.000 0.242 129 G C -0.358 174.491 174.900 -0.085 0.000 0.989 129 G CA 0.245 45.244 45.100 -0.167 0.000 0.682 129 G HN 0.497 nan 8.290 nan 0.000 0.522 130 H N 0.149 119.231 119.070 0.019 0.000 2.597 130 H HA 0.323 4.861 4.556 -0.031 0.000 0.370 130 H C -0.917 174.430 175.328 0.031 0.000 1.281 130 H CA -1.429 54.638 56.048 0.030 0.000 1.422 130 H CB 0.752 30.547 29.762 0.056 0.000 1.524 130 H HN 0.045 nan 8.280 nan 0.000 0.607 131 P HA -0.166 nan 4.420 nan 0.000 0.216 131 P C 0.792 178.142 177.300 0.083 0.000 1.150 131 P CA 1.389 64.543 63.100 0.091 0.000 0.843 131 P CB 0.277 32.014 31.700 0.062 0.000 0.787 132 L N -2.266 119.023 121.223 0.110 0.000 2.607 132 L HA 0.226 4.546 4.340 -0.033 0.000 0.228 132 L C 1.936 178.865 176.870 0.099 0.000 1.123 132 L CA 0.109 54.998 54.840 0.081 0.000 0.890 132 L CB -0.431 41.661 42.059 0.055 0.000 1.103 132 L HN -0.090 nan 8.230 nan 0.000 0.468 133 A N -0.175 122.732 122.820 0.144 0.000 2.209 133 A HA -0.020 4.280 4.320 -0.033 0.000 0.212 133 A C 0.674 178.304 177.584 0.077 0.000 1.158 133 A CA 0.793 52.917 52.037 0.144 0.000 0.742 133 A CB -0.130 18.913 19.000 0.072 0.000 0.790 133 A HN 0.387 nan 8.150 nan 0.000 0.472 134 E N -0.417 119.813 120.200 0.050 0.000 2.316 134 E HA 0.621 4.952 4.350 -0.033 0.000 0.254 134 E C -1.573 175.042 176.600 0.025 0.000 0.902 134 E CA -0.193 56.225 56.400 0.030 0.000 0.801 134 E CB 1.398 31.106 29.700 0.014 0.000 1.270 134 E HN 0.336 nan 8.360 nan 0.000 0.414 135 L N 1.339 122.576 121.223 0.023 0.000 2.376 135 L HA 0.630 4.950 4.340 -0.033 0.000 0.258 135 L C -0.477 176.405 176.870 0.019 0.000 1.013 135 L CA -0.881 53.970 54.840 0.017 0.000 0.822 135 L CB 2.303 44.369 42.059 0.011 0.000 1.388 135 L HN 0.490 nan 8.230 nan 0.000 0.413 136 S N 0.632 116.343 115.700 0.018 0.000 2.595 136 S HA 0.838 5.288 4.470 -0.033 0.000 0.281 136 S C -1.140 173.472 174.600 0.020 0.000 1.117 136 S CA -1.032 57.182 58.200 0.023 0.000 0.873 136 S CB 2.797 66.012 63.200 0.025 0.000 1.108 136 S HN 0.539 nan 8.310 nan 0.000 0.477 137 R N 0.526 121.041 120.500 0.025 0.000 2.584 137 R HA 0.564 4.884 4.340 -0.033 0.000 0.276 137 R C -1.484 174.832 176.300 0.026 0.000 1.046 137 R CA -0.489 55.623 56.100 0.021 0.000 0.906 137 R CB 1.913 32.222 30.300 0.014 0.000 1.215 137 R HN 0.793 nan 8.270 nan 0.000 0.449 138 T N 3.674 118.241 114.554 0.023 0.000 2.791 138 T HA 0.569 4.899 4.350 -0.033 0.000 0.288 138 T C 0.129 174.841 174.700 0.019 0.000 0.999 138 T CA -0.357 61.758 62.100 0.025 0.000 0.952 138 T CB 0.587 69.469 68.868 0.023 0.000 0.938 138 T HN 0.309 nan 8.240 nan 0.000 0.444 139 I N 4.702 125.284 120.570 0.020 0.000 2.410 139 I HA 0.529 4.679 4.170 -0.033 0.000 0.286 139 I C -0.056 176.069 176.117 0.015 0.000 1.009 139 I CA -1.112 60.197 61.300 0.015 0.000 1.111 139 I CB 1.562 39.570 38.000 0.014 0.000 1.262 139 I HN 0.337 nan 8.210 nan 0.000 0.443 140 V N 3.974 123.895 119.914 0.012 0.000 2.960 140 V HA 0.707 4.807 4.120 -0.033 0.000 0.315 140 V C -2.779 173.319 176.094 0.007 0.000 1.087 140 V CA -2.652 59.654 62.300 0.010 0.000 0.982 140 V CB 1.546 33.375 31.823 0.010 0.000 1.039 140 V HN 0.425 nan 8.190 nan 0.000 0.437 141 P HA 0.502 nan 4.420 nan 0.000 0.271 141 P C 0.202 177.504 177.300 0.004 0.000 1.216 141 P CA 0.666 63.768 63.100 0.004 0.000 0.771 141 P CB 0.841 32.543 31.700 0.002 0.000 0.864 142 E N -0.376 119.826 120.200 0.003 0.000 2.676 142 E HA 0.429 4.759 4.350 -0.033 0.000 0.222 142 E C 0.428 177.029 176.600 0.002 0.000 0.968 142 E CA 0.274 56.675 56.400 0.003 0.000 1.090 142 E CB 0.010 29.712 29.700 0.003 0.000 1.066 142 E HN 0.602 nan 8.360 nan 0.000 0.496 143 E N -0.885 119.316 120.200 0.001 0.000 2.393 143 E HA 0.843 5.173 4.350 -0.033 0.000 0.273 143 E C -0.240 176.360 176.600 -0.000 0.000 0.918 143 E CA -0.526 55.874 56.400 0.000 0.000 0.773 143 E CB 1.250 30.950 29.700 0.000 0.000 1.275 143 E HN 1.084 nan 8.360 nan 0.000 0.451 144 A N 1.064 123.884 122.820 -0.001 0.000 2.371 144 A HA 0.605 4.905 4.320 -0.033 0.000 0.257 144 A C 0.565 178.147 177.584 -0.002 0.000 1.089 144 A CA -0.163 51.873 52.037 -0.001 0.000 0.794 144 A CB 0.265 19.265 19.000 -0.001 0.000 1.029 144 A HN 0.661 nan 8.150 nan 0.000 0.488 145 R N 1.173 121.671 120.500 -0.003 0.000 2.490 145 R HA 0.496 4.816 4.340 -0.033 0.000 0.278 145 R C -1.445 174.852 176.300 -0.004 0.000 1.069 145 R CA -0.192 55.906 56.100 -0.004 0.000 1.080 145 R CB 0.657 30.953 30.300 -0.005 0.000 1.030 145 R HN 0.437 nan 8.270 nan 0.000 0.491 146 V N 2.708 122.619 119.914 -0.005 0.000 2.385 146 V HA 0.455 4.555 4.120 -0.033 0.000 0.277 146 V C -0.109 175.982 176.094 -0.005 0.000 1.012 146 V CA -0.219 62.078 62.300 -0.005 0.000 0.832 146 V CB 0.750 32.570 31.823 -0.004 0.000 1.028 146 V HN 1.008 nan 8.190 nan 0.000 0.436 147 E N 0.000 120.196 120.200 -0.006 0.000 2.725 147 E HA 0.000 4.330 4.350 -0.033 0.000 0.291 147 E CA 0.000 56.396 56.400 -0.007 0.000 0.976 147 E CB 0.000 29.695 29.700 -0.008 0.000 0.812 147 E HN 0.000 nan 8.360 nan 0.000 0.440