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 1htw_1_C DATA FIRST_RESID 1 DATA SEQUENCE MESLTQYIPD EFSMLRFGKK FAEILLKLHT EKAIMVYLNG DLGAGKTTLT DATA SEQUENCE RGMLQGIGHQ GNVKSPTYTL VEEYNIAGKM IYHFDLYRLA DPEELEFMGI DATA SEQUENCE RDYFNTDSIC LIEWSEKGQG ILPEADILVN IDYYDDARNI ELIAQTNLGK DATA SEQUENCE NIISAFSN 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 0.000 176.290 176.300 -0.017 0.000 1.140 1 M CA 0.000 55.290 55.300 -0.016 0.000 0.988 1 M CB 0.000 32.587 32.600 -0.021 0.000 1.302 2 E N 2.204 122.397 120.200 -0.012 0.000 2.392 2 E HA 0.474 4.824 4.350 0.000 0.000 0.264 2 E C -0.204 176.382 176.600 -0.022 0.000 1.024 2 E CA 0.494 56.888 56.400 -0.010 0.000 0.903 2 E CB 0.967 30.668 29.700 0.002 0.000 0.963 2 E HN 0.728 nan 8.360 nan 0.000 0.432 3 S N 2.002 117.684 115.700 -0.031 0.000 2.625 3 S HA 0.656 5.126 4.470 0.000 0.000 0.271 3 S C -1.281 173.275 174.600 -0.074 0.000 1.161 3 S CA -1.054 57.112 58.200 -0.056 0.000 0.820 3 S CB 1.519 64.684 63.200 -0.058 0.000 1.137 3 S HN 0.238 nan 8.310 nan 0.000 0.470 4 L N 0.825 121.975 121.223 -0.122 0.000 2.410 4 L HA 0.836 5.176 4.340 0.000 0.000 0.270 4 L C -0.586 176.186 176.870 -0.163 0.000 0.983 4 L CA 0.040 54.789 54.840 -0.152 0.000 0.822 4 L CB 1.864 43.760 42.059 -0.271 0.000 1.285 4 L HN 0.994 nan 8.230 nan 0.000 0.409 5 T N 3.346 117.824 114.554 -0.127 0.000 2.823 5 T HA 0.671 5.021 4.350 0.000 0.000 0.279 5 T C -1.160 173.460 174.700 -0.134 0.000 0.998 5 T CA -0.274 61.748 62.100 -0.131 0.000 0.994 5 T CB 0.937 69.751 68.868 -0.091 0.000 0.960 5 T HN 0.791 nan 8.240 nan 0.000 0.448 6 Q N 3.709 123.399 119.800 -0.184 0.000 2.275 6 Q HA 0.398 4.738 4.340 0.000 0.000 0.266 6 Q C -1.987 173.941 176.000 -0.120 0.000 1.002 6 Q CA -0.782 54.900 55.803 -0.202 0.000 0.761 6 Q CB 0.944 29.374 28.738 -0.513 0.000 1.255 6 Q HN 0.724 nan 8.270 nan 0.000 0.446 7 Y N 5.318 125.523 120.300 -0.158 0.000 2.377 7 Y HA 0.438 4.988 4.550 -0.001 0.000 0.330 7 Y C -0.787 175.045 175.900 -0.114 0.000 1.108 7 Y CA -0.785 57.246 58.100 -0.115 0.000 1.308 7 Y CB 0.728 39.146 38.460 -0.070 0.000 1.216 7 Y HN 0.617 nan 8.280 nan 0.000 0.518 8 I N 10.035 130.356 120.570 -0.414 0.000 2.537 8 I HA 0.190 4.360 4.170 0.000 0.000 0.276 8 I C -1.928 173.853 176.117 -0.559 0.000 1.063 8 I CA -2.201 58.858 61.300 -0.401 0.000 1.144 8 I CB 1.371 39.234 38.000 -0.228 0.000 1.252 8 I HN 0.502 nan 8.210 nan 0.000 0.480 9 P HA -0.054 nan 4.420 nan 0.000 0.221 9 P C -0.312 176.864 177.300 -0.208 0.000 1.150 9 P CA 1.199 63.972 63.100 -0.545 0.000 0.800 9 P CB 0.372 31.807 31.700 -0.442 0.000 0.787 10 D N -3.122 117.201 120.400 -0.128 0.000 2.665 10 D HA 0.073 4.713 4.640 0.000 0.000 0.287 10 D C 0.798 177.113 176.300 0.025 0.000 1.266 10 D CA -0.864 53.121 54.000 -0.026 0.000 0.830 10 D CB 0.324 41.132 40.800 0.014 0.000 1.356 10 D HN -0.202 nan 8.370 nan 0.000 0.437 11 E N -0.754 119.481 120.200 0.059 0.000 2.118 11 E HA -0.218 4.132 4.350 0.000 0.000 0.195 11 E C 1.151 177.853 176.600 0.169 0.000 0.992 11 E CA 0.934 57.383 56.400 0.082 0.000 0.804 11 E CB -0.092 29.641 29.700 0.055 0.000 0.741 11 E HN 0.410 nan 8.360 nan 0.000 0.458 12 F N 1.168 121.119 119.950 0.001 0.000 2.186 12 F HA -0.109 4.419 4.527 0.000 0.000 0.299 12 F C 2.533 178.348 175.800 0.024 0.000 1.090 12 F CA 1.514 59.522 58.000 0.013 0.000 1.307 12 F CB -0.925 38.080 39.000 0.008 0.000 1.019 12 F HN -0.000 nan 8.300 nan 0.000 0.489 13 S N -0.030 115.737 115.700 0.113 0.000 2.382 13 S HA -0.234 4.236 4.470 0.000 0.000 0.228 13 S C 2.092 176.754 174.600 0.103 0.000 1.027 13 S CA 1.386 59.594 58.200 0.013 0.000 0.991 13 S CB -0.407 62.753 63.200 -0.067 0.000 0.823 13 S HN 0.409 nan 8.310 nan 0.000 0.469 14 M N 1.377 121.040 119.600 0.105 0.000 2.117 14 M HA 0.060 4.541 4.480 0.000 0.000 0.262 14 M C 1.721 178.147 176.300 0.211 0.000 1.065 14 M CA 1.576 56.957 55.300 0.135 0.000 1.114 14 M CB -0.595 32.059 32.600 0.090 0.000 1.361 14 M HN 0.374 nan 8.290 nan 0.000 0.408 15 L N -0.776 120.571 121.223 0.206 0.000 2.046 15 L HA -0.215 4.126 4.340 0.000 0.000 0.208 15 L C 2.542 179.536 176.870 0.207 0.000 1.077 15 L CA 1.390 56.352 54.840 0.203 0.000 0.747 15 L CB -0.766 41.422 42.059 0.214 0.000 0.896 15 L HN 0.283 nan 8.230 nan 0.000 0.432 16 R N -0.739 119.888 120.500 0.211 0.000 2.091 16 R HA -0.202 4.138 4.340 0.000 0.000 0.238 16 R C 2.307 178.699 176.300 0.154 0.000 1.136 16 R CA 1.691 57.877 56.100 0.143 0.000 0.959 16 R CB -0.591 29.735 30.300 0.044 0.000 0.856 16 R HN 0.204 nan 8.270 nan 0.000 0.437 17 F N 1.202 121.206 119.950 0.090 0.000 2.134 17 F HA -0.055 4.471 4.527 -0.003 0.000 0.299 17 F C 2.289 178.213 175.800 0.206 0.000 1.097 17 F CA 1.613 59.694 58.000 0.135 0.000 1.264 17 F CB -0.697 38.353 39.000 0.084 0.000 1.001 17 F HN 0.006 nan 8.300 nan 0.000 0.479 18 G N 0.254 109.205 108.800 0.252 0.000 2.440 18 G HA2 -0.338 3.622 3.960 0.000 0.000 0.218 18 G HA3 -0.338 3.622 3.960 0.000 0.000 0.218 18 G C 1.836 176.781 174.900 0.075 0.000 1.154 18 G CA 0.972 46.198 45.100 0.210 0.000 0.767 18 G HN 0.340 nan 8.290 nan 0.000 0.552 19 K N 0.857 121.287 120.400 0.049 0.000 2.097 19 K HA -0.087 4.233 4.320 0.000 0.000 0.205 19 K C 2.392 178.963 176.600 -0.048 0.000 1.050 19 K CA 1.549 57.836 56.287 -0.001 0.000 0.938 19 K CB -0.260 32.254 32.500 0.023 0.000 0.718 19 K HN 0.354 nan 8.250 nan 0.000 0.442 20 K N -0.307 120.044 120.400 -0.082 0.000 2.057 20 K HA -0.160 4.161 4.320 0.000 0.000 0.206 20 K C 2.127 178.603 176.600 -0.206 0.000 1.050 20 K CA 1.161 57.351 56.287 -0.162 0.000 0.935 20 K CB -0.270 32.122 32.500 -0.180 0.000 0.715 20 K HN 0.069 nan 8.250 nan 0.000 0.439 21 F N 1.499 121.239 119.950 -0.351 0.000 2.113 21 F HA 0.011 4.537 4.527 -0.001 0.000 0.297 21 F C 2.014 177.720 175.800 -0.157 0.000 1.103 21 F CA 1.067 58.936 58.000 -0.218 0.000 1.248 21 F CB -0.883 38.057 39.000 -0.100 0.000 0.999 21 F HN 0.086 nan 8.300 nan 0.000 0.475 22 A N 0.211 122.937 122.820 -0.157 0.000 1.933 22 A HA -0.178 4.143 4.320 0.000 0.000 0.218 22 A C 2.128 179.603 177.584 -0.181 0.000 1.175 22 A CA 1.708 53.598 52.037 -0.244 0.000 0.628 22 A CB -0.787 18.104 19.000 -0.183 0.000 0.814 22 A HN 0.539 nan 8.150 nan 0.000 0.444 23 E N -0.572 119.544 120.200 -0.141 0.000 2.208 23 E HA -0.082 4.268 4.350 0.000 0.000 0.193 23 E C 1.787 178.303 176.600 -0.140 0.000 0.988 23 E CA 0.760 57.085 56.400 -0.125 0.000 0.828 23 E CB -0.195 29.441 29.700 -0.106 0.000 0.763 23 E HN 0.717 nan 8.360 nan 0.000 0.478 24 I N 1.015 121.481 120.570 -0.173 0.000 2.233 24 I HA -0.259 3.912 4.170 0.000 0.000 0.243 24 I C 2.311 178.354 176.117 -0.123 0.000 1.093 24 I CA 0.904 62.103 61.300 -0.167 0.000 1.380 24 I CB -0.076 37.780 38.000 -0.240 0.000 1.067 24 I HN 0.077 nan 8.210 nan 0.000 0.413 25 L N 0.045 121.175 121.223 -0.155 0.000 2.131 25 L HA -0.214 4.126 4.340 0.000 0.000 0.210 25 L C 2.395 179.165 176.870 -0.168 0.000 1.092 25 L CA 1.148 55.888 54.840 -0.166 0.000 0.759 25 L CB -0.546 41.359 42.059 -0.258 0.000 0.903 25 L HN 0.292 nan 8.230 nan 0.000 0.435 26 L N -0.207 120.920 121.223 -0.160 0.000 2.362 26 L HA -0.175 4.165 4.340 0.000 0.000 0.219 26 L C 2.185 178.959 176.870 -0.160 0.000 1.134 26 L CA 1.102 55.847 54.840 -0.158 0.000 0.807 26 L CB -0.342 41.651 42.059 -0.111 0.000 0.927 26 L HN 0.265 nan 8.230 nan 0.000 0.447 27 K N -0.181 120.155 120.400 -0.107 0.000 2.459 27 K HA 0.139 4.460 4.320 0.000 0.000 0.193 27 K C 0.227 176.822 176.600 -0.008 0.000 1.030 27 K CA 0.307 56.579 56.287 -0.026 0.000 1.026 27 K CB 0.236 32.728 32.500 -0.013 0.000 0.809 27 K HN 0.234 nan 8.250 nan 0.000 0.504 28 L N 1.056 122.193 121.223 -0.143 0.000 2.317 28 L HA 0.348 4.688 4.340 0.000 0.000 0.281 28 L C -0.737 175.992 176.870 -0.236 0.000 1.024 28 L CA -0.877 53.919 54.840 -0.072 0.000 0.810 28 L CB 1.271 43.301 42.059 -0.048 0.000 1.240 28 L HN 0.064 nan 8.230 nan 0.000 0.427 29 H N 0.334 119.405 119.070 0.001 0.000 2.600 29 H HA 0.662 5.217 4.556 -0.001 0.000 0.357 29 H C -0.466 174.870 175.328 0.014 0.000 1.106 29 H CA -0.555 55.497 56.048 0.007 0.000 1.193 29 H CB 2.138 31.903 29.762 0.005 0.000 1.594 29 H HN 0.618 nan 8.280 nan 0.000 0.526 30 T N -1.028 113.590 114.554 0.108 0.000 2.883 30 T HA 0.288 4.638 4.350 0.000 0.000 0.301 30 T C 0.564 175.310 174.700 0.076 0.000 1.158 30 T CA -1.000 61.145 62.100 0.075 0.000 1.007 30 T CB 2.104 71.001 68.868 0.048 0.000 1.186 30 T HN 0.594 nan 8.240 nan 0.000 0.499 31 E N 0.362 120.600 120.200 0.064 0.000 2.216 31 E HA 0.055 4.405 4.350 0.000 0.000 0.192 31 E C 0.717 177.359 176.600 0.069 0.000 0.988 31 E CA 0.563 57.001 56.400 0.062 0.000 0.834 31 E CB 0.190 29.920 29.700 0.049 0.000 0.772 31 E HN 0.628 nan 8.360 nan 0.000 0.479 32 K N -0.674 119.767 120.400 0.068 0.000 2.346 32 K HA 0.683 5.003 4.320 0.000 0.000 0.238 32 K C -0.718 175.938 176.600 0.093 0.000 1.039 32 K CA -0.954 55.383 56.287 0.084 0.000 0.861 32 K CB 1.446 33.986 32.500 0.066 0.000 1.278 32 K HN -0.149 nan 8.250 nan 0.000 0.460 33 A N 1.356 124.254 122.820 0.130 0.000 2.483 33 A HA 0.244 4.564 4.320 0.000 0.000 0.238 33 A C 0.059 177.690 177.584 0.079 0.000 1.070 33 A CA -0.511 51.614 52.037 0.147 0.000 0.770 33 A CB -0.375 18.773 19.000 0.246 0.000 1.008 33 A HN 0.643 nan 8.150 nan 0.000 0.497 34 I N 3.072 123.683 120.570 0.069 0.000 2.396 34 I HA 0.083 4.253 4.170 0.000 0.000 0.289 34 I C -0.001 176.144 176.117 0.046 0.000 1.056 34 I CA 0.318 61.638 61.300 0.034 0.000 1.365 34 I CB 0.505 38.509 38.000 0.006 0.000 1.407 34 I HN 0.517 nan 8.210 nan 0.000 0.509 35 M N 7.402 127.008 119.600 0.009 0.000 2.101 35 M HA 0.406 4.886 4.480 0.000 0.000 0.340 35 M C -0.861 175.441 176.300 0.003 0.000 1.057 35 M CA -0.604 54.694 55.300 -0.003 0.000 0.984 35 M CB 1.547 34.083 32.600 -0.106 0.000 1.560 35 M HN 0.168 nan 8.290 nan 0.000 0.435 36 V N 4.812 124.796 119.914 0.116 0.000 2.407 36 V HA 0.383 4.503 4.120 0.000 0.000 0.291 36 V C -1.024 175.266 176.094 0.327 0.000 1.018 36 V CA -0.754 61.654 62.300 0.180 0.000 0.842 36 V CB 1.704 33.664 31.823 0.227 0.000 0.996 36 V HN 0.532 nan 8.190 nan 0.000 0.426 37 Y N 4.928 125.286 120.300 0.097 0.000 2.341 37 Y HA 0.533 5.087 4.550 0.005 0.000 0.340 37 Y C 0.175 176.131 175.900 0.094 0.000 0.997 37 Y CA -1.561 56.586 58.100 0.078 0.000 1.149 37 Y CB 1.416 39.895 38.460 0.031 0.000 1.171 37 Y HN 0.439 nan 8.280 nan 0.000 0.494 38 L N 5.499 126.875 121.223 0.256 0.000 2.257 38 L HA 0.388 4.728 4.340 0.000 0.000 0.290 38 L C -0.246 176.669 176.870 0.076 0.000 1.044 38 L CA -0.423 54.522 54.840 0.176 0.000 0.810 38 L CB 0.503 42.682 42.059 0.199 0.000 1.193 38 L HN 0.529 nan 8.230 nan 0.000 0.425 39 N N 2.694 121.421 118.700 0.044 0.000 2.361 39 N HA 0.815 5.555 4.740 0.000 0.000 0.302 39 N C -0.100 175.376 175.510 -0.055 0.000 1.074 39 N CA -0.339 52.683 53.050 -0.046 0.000 0.850 39 N CB 2.478 40.957 38.487 -0.013 0.000 1.228 39 N HN 0.774 nan 8.380 nan 0.000 0.491 40 G N 0.753 109.475 108.800 -0.130 0.000 2.358 40 G HA2 0.056 4.016 3.960 0.000 0.000 0.303 40 G HA3 0.056 4.016 3.960 0.000 0.000 0.303 40 G C -1.558 173.275 174.900 -0.111 0.000 1.537 40 G CA -0.809 44.260 45.100 -0.052 0.000 0.928 40 G HN 0.329 nan 8.290 nan 0.000 0.656 41 D N -0.292 120.114 120.400 0.009 0.000 2.354 41 D HA 0.265 4.905 4.640 0.000 0.000 0.238 41 D C 1.147 177.426 176.300 -0.035 0.000 1.250 41 D CA 0.105 54.102 54.000 -0.005 0.000 0.911 41 D CB 0.533 41.411 40.800 0.130 0.000 1.163 41 D HN 0.394 nan 8.370 nan 0.000 0.456 42 L N 0.638 121.878 121.223 0.027 0.000 2.559 42 L HA 0.171 4.511 4.340 0.000 0.000 0.274 42 L C 1.745 178.565 176.870 -0.084 0.000 1.205 42 L CA 0.892 55.747 54.840 0.025 0.000 0.907 42 L CB -0.085 41.997 42.059 0.039 0.000 1.153 42 L HN 0.761 nan 8.230 nan 0.000 0.490 43 G N 2.001 110.754 108.800 -0.078 0.000 2.195 43 G HA2 -0.322 3.639 3.960 0.000 0.000 0.246 43 G HA3 -0.322 3.639 3.960 0.000 0.000 0.246 43 G C 1.000 175.782 174.900 -0.196 0.000 0.984 43 G CA 0.473 45.491 45.100 -0.137 0.000 0.633 43 G HN 0.872 nan 8.290 nan 0.000 0.525 44 A N -0.150 122.558 122.820 -0.187 0.000 2.015 44 A HA 0.469 4.790 4.320 0.000 0.000 0.219 44 A C 2.618 180.183 177.584 -0.031 0.000 1.163 44 A CA 2.574 54.528 52.037 -0.138 0.000 0.646 44 A CB -0.410 18.598 19.000 0.014 0.000 0.806 44 A HN 2.517 nan 8.150 nan 0.000 0.448 45 G N -1.663 107.133 108.800 -0.006 0.000 2.155 45 G HA2 -0.142 3.818 3.960 0.000 0.000 0.130 45 G HA3 -0.142 3.818 3.960 0.000 0.000 0.130 45 G C 0.705 175.644 174.900 0.066 0.000 1.027 45 G CA 0.455 45.572 45.100 0.029 0.000 0.705 45 G HN 0.420 nan 8.290 nan 0.000 0.496 46 K N -0.169 120.279 120.400 0.080 0.000 2.025 46 K HA -0.014 4.306 4.320 0.000 0.000 0.207 46 K C 2.445 179.134 176.600 0.147 0.000 1.049 46 K CA 1.819 58.181 56.287 0.125 0.000 0.933 46 K CB -0.191 32.394 32.500 0.140 0.000 0.714 46 K HN 0.258 nan 8.250 nan 0.000 0.438 47 T N 0.481 115.131 114.554 0.160 0.000 2.985 47 T HA -0.060 4.290 4.350 0.000 0.000 0.266 47 T C 1.818 176.570 174.700 0.086 0.000 1.076 47 T CA 1.276 63.481 62.100 0.175 0.000 1.135 47 T CB -0.113 68.885 68.868 0.217 0.000 0.890 47 T HN 0.232 nan 8.240 nan 0.000 0.480 48 T N 2.359 116.960 114.554 0.078 0.000 2.857 48 T HA 0.029 4.379 4.350 0.000 0.000 0.266 48 T C 1.843 176.584 174.700 0.068 0.000 1.048 48 T CA 0.534 62.671 62.100 0.061 0.000 1.139 48 T CB -0.320 68.582 68.868 0.055 0.000 0.874 48 T HN 0.123 nan 8.240 nan 0.000 0.455 49 L N 1.352 122.630 121.223 0.092 0.000 2.046 49 L HA -0.050 4.290 4.340 0.000 0.000 0.208 49 L C 2.400 179.317 176.870 0.078 0.000 1.077 49 L CA 1.867 56.787 54.840 0.134 0.000 0.747 49 L CB -1.268 40.901 42.059 0.184 0.000 0.896 49 L HN 0.148 nan 8.230 nan 0.000 0.432 50 T N -0.510 114.045 114.554 0.001 0.000 2.833 50 T HA -0.197 4.153 4.350 0.000 0.000 0.269 50 T C 1.978 176.571 174.700 -0.178 0.000 1.054 50 T CA 1.506 63.509 62.100 -0.162 0.000 1.135 50 T CB -0.251 68.341 68.868 -0.460 0.000 0.869 50 T HN 0.368 nan 8.240 nan 0.000 0.466 51 R N 0.685 121.127 120.500 -0.096 0.000 2.092 51 R HA -0.048 4.292 4.340 0.000 0.000 0.231 51 R C 2.664 178.945 176.300 -0.031 0.000 1.119 51 R CA 1.516 57.576 56.100 -0.066 0.000 0.970 51 R CB -0.692 29.608 30.300 -0.000 0.000 0.864 51 R HN 0.415 nan 8.270 nan 0.000 0.440 52 G N 0.966 109.777 108.800 0.017 0.000 2.459 52 G HA2 -0.298 3.662 3.960 0.000 0.000 0.217 52 G HA3 -0.298 3.662 3.960 0.000 0.000 0.217 52 G C 1.453 176.362 174.900 0.016 0.000 1.183 52 G CA 1.093 46.226 45.100 0.054 0.000 0.776 52 G HN 0.258 nan 8.290 nan 0.000 0.552 53 M N -0.242 119.350 119.600 -0.013 0.000 2.080 53 M HA 0.033 4.513 4.480 0.000 0.000 0.260 53 M C 2.624 178.852 176.300 -0.119 0.000 1.068 53 M CA 1.220 56.477 55.300 -0.070 0.000 1.109 53 M CB -0.381 32.151 32.600 -0.113 0.000 1.342 53 M HN 0.156 nan 8.290 nan 0.000 0.405 54 L N -0.709 120.408 121.223 -0.177 0.000 2.068 54 L HA -0.159 4.181 4.340 0.000 0.000 0.204 54 L C 2.487 179.323 176.870 -0.057 0.000 1.076 54 L CA 1.144 55.847 54.840 -0.227 0.000 0.753 54 L CB -0.572 41.167 42.059 -0.533 0.000 0.910 54 L HN 0.333 nan 8.230 nan 0.000 0.439 55 Q N -0.196 119.596 119.800 -0.013 0.000 2.224 55 Q HA -0.094 4.246 4.340 0.000 0.000 0.203 55 Q C 2.249 178.261 176.000 0.020 0.000 0.970 55 Q CA 1.109 56.938 55.803 0.044 0.000 0.865 55 Q CB -0.252 28.514 28.738 0.047 0.000 0.922 55 Q HN 0.593 nan 8.270 nan 0.000 0.445 56 G N 1.872 110.676 108.800 0.006 0.000 2.422 56 G HA2 -0.190 3.770 3.960 0.000 0.000 0.218 56 G HA3 -0.190 3.770 3.960 0.000 0.000 0.218 56 G C 1.397 176.292 174.900 -0.009 0.000 1.146 56 G CA 0.741 45.846 45.100 0.008 0.000 0.769 56 G HN 0.503 nan 8.290 nan 0.000 0.547 57 I N -3.275 117.281 120.570 -0.023 0.000 3.891 57 I HA 0.591 4.761 4.170 0.000 0.000 0.331 57 I C 1.239 177.353 176.117 -0.005 0.000 1.406 57 I CA 0.318 61.603 61.300 -0.026 0.000 1.139 57 I CB 0.308 38.277 38.000 -0.052 0.000 1.056 57 I HN 0.175 nan 8.210 nan 0.000 0.399 58 G N 1.274 110.081 108.800 0.011 0.000 2.205 58 G HA2 -0.271 3.689 3.960 0.000 0.000 0.180 58 G HA3 -0.271 3.689 3.960 0.000 0.000 0.180 58 G C 0.140 175.059 174.900 0.033 0.000 1.004 58 G CA 0.015 45.125 45.100 0.017 0.000 0.670 58 G HN 0.671 nan 8.290 nan 0.000 0.496 59 H N 1.829 120.882 119.070 -0.029 0.000 2.929 59 H HA 0.585 5.141 4.556 0.000 0.000 0.317 59 H C 0.386 175.715 175.328 0.001 0.000 1.031 59 H CA 0.796 56.841 56.048 -0.006 0.000 1.466 59 H CB 0.462 30.194 29.762 -0.049 0.000 1.482 59 H HN 0.372 nan 8.280 nan 0.000 0.561 60 Q N 3.903 123.375 119.800 -0.547 0.000 2.307 60 Q HA 0.512 4.852 4.340 0.000 0.000 0.262 60 Q C -0.146 175.573 176.000 -0.468 0.000 0.961 60 Q CA -0.297 55.292 55.803 -0.358 0.000 0.882 60 Q CB 2.103 30.730 28.738 -0.185 0.000 1.264 60 Q HN 1.093 nan 8.270 nan 0.000 0.446 61 G N 2.319 110.980 108.800 -0.231 0.000 2.408 61 G HA2 -0.181 3.779 3.960 0.000 0.000 0.682 61 G HA3 -0.181 3.779 3.960 0.000 0.000 0.682 61 G C -1.080 173.888 174.900 0.113 0.000 1.303 61 G CA -1.161 43.893 45.100 -0.076 0.000 0.966 61 G HN 0.703 nan 8.290 nan 0.000 0.560 62 N N -1.329 117.468 118.700 0.161 0.000 2.395 62 N HA 0.296 5.036 4.740 0.000 0.000 0.246 62 N C -0.054 175.631 175.510 0.292 0.000 1.246 62 N CA 0.147 53.308 53.050 0.184 0.000 0.879 62 N CB 1.036 39.606 38.487 0.138 0.000 1.098 62 N HN 0.408 nan 8.380 nan 0.000 0.444 63 V N 2.997 123.031 119.914 0.200 0.000 2.266 63 V HA 0.137 4.257 4.120 0.000 0.000 0.271 63 V C 0.014 176.227 176.094 0.199 0.000 1.032 63 V CA -0.603 61.807 62.300 0.183 0.000 0.806 63 V CB 0.388 32.233 31.823 0.037 0.000 1.052 63 V HN 0.585 nan 8.190 nan 0.000 0.449 64 K N 1.823 122.358 120.400 0.225 0.000 2.295 64 K HA 0.287 4.607 4.320 0.000 0.000 0.270 64 K C 0.638 177.354 176.600 0.194 0.000 1.011 64 K CA -0.074 56.316 56.287 0.171 0.000 0.953 64 K CB 0.744 33.324 32.500 0.133 0.000 0.956 64 K HN 0.545 nan 8.250 nan 0.000 0.477 65 S N 2.144 117.930 115.700 0.144 0.000 2.516 65 S HA 0.094 4.564 4.470 0.000 0.000 0.282 65 S C -1.798 172.843 174.600 0.070 0.000 1.286 65 S CA -1.336 56.940 58.200 0.126 0.000 1.066 65 S CB 0.303 63.561 63.200 0.096 0.000 0.884 65 S HN 0.318 nan 8.310 nan 0.000 0.491 66 P HA 0.127 nan 4.420 nan 0.000 0.253 66 P C 1.027 178.334 177.300 0.012 0.000 1.281 66 P CA 0.112 63.177 63.100 -0.058 0.000 0.792 66 P CB -0.099 31.454 31.700 -0.244 0.000 1.193 67 T N -0.926 113.665 114.554 0.062 0.000 2.635 67 T HA -0.255 4.095 4.350 0.000 0.000 0.267 67 T C 1.493 176.269 174.700 0.126 0.000 1.040 67 T CA 1.568 63.727 62.100 0.098 0.000 1.156 67 T CB -1.078 67.850 68.868 0.099 0.000 0.863 67 T HN 0.152 nan 8.240 nan 0.000 0.430 68 Y N 1.508 121.807 120.300 -0.000 0.000 2.263 68 Y HA -0.065 4.485 4.550 0.000 0.000 0.292 68 Y C 2.416 178.294 175.900 -0.037 0.000 1.130 68 Y CA 1.241 59.331 58.100 -0.017 0.000 1.179 68 Y CB -0.389 38.062 38.460 -0.015 0.000 0.998 68 Y HN 0.101 nan 8.280 nan 0.000 0.532 69 T N 1.619 116.147 114.554 -0.043 0.000 3.081 69 T HA 0.085 4.435 4.350 0.000 0.000 0.250 69 T C 1.044 175.650 174.700 -0.157 0.000 1.100 69 T CA 0.780 62.781 62.100 -0.165 0.000 1.038 69 T CB 0.014 68.839 68.868 -0.072 0.000 0.962 69 T HN 0.360 nan 8.240 nan 0.000 0.516 70 L N -0.086 121.084 121.223 -0.088 0.000 2.560 70 L HA -0.146 4.194 4.340 0.000 0.000 0.431 70 L C 0.078 176.902 176.870 -0.077 0.000 1.606 70 L CA 1.779 56.596 54.840 -0.039 0.000 3.191 70 L CB -1.373 40.646 42.059 -0.066 0.000 1.253 70 L HN 0.233 nan 8.230 nan 0.000 0.811 71 V N 0.191 119.977 119.914 -0.213 0.000 2.888 71 V HA 0.781 4.901 4.120 0.000 0.000 0.309 71 V C -0.960 175.014 176.094 -0.199 0.000 1.114 71 V CA -0.317 61.750 62.300 -0.388 0.000 0.940 71 V CB 2.027 33.319 31.823 -0.885 0.000 1.021 71 V HN 0.413 nan 8.190 nan 0.000 0.426 72 E N 3.342 123.479 120.200 -0.104 0.000 2.248 72 E HA 0.519 4.869 4.350 0.000 0.000 0.267 72 E C -0.906 175.647 176.600 -0.079 0.000 0.877 72 E CA -0.455 55.896 56.400 -0.083 0.000 0.759 72 E CB 1.897 31.603 29.700 0.011 0.000 1.182 72 E HN 0.899 nan 8.360 nan 0.000 0.418 73 E N 2.478 122.536 120.200 -0.236 0.000 2.202 73 E HA 0.483 4.833 4.350 0.000 0.000 0.272 73 E C -1.079 175.121 176.600 -0.665 0.000 0.951 73 E CA -0.707 55.550 56.400 -0.239 0.000 0.813 73 E CB 1.278 30.982 29.700 0.006 0.000 1.151 73 E HN 0.359 nan 8.360 nan 0.000 0.398 74 Y N 1.382 121.584 120.300 -0.162 0.000 2.442 74 Y HA 0.266 4.817 4.550 0.000 0.000 0.344 74 Y C -0.514 175.285 175.900 -0.168 0.000 0.976 74 Y CA -1.194 56.818 58.100 -0.147 0.000 1.040 74 Y CB 2.083 40.434 38.460 -0.181 0.000 1.228 74 Y HN 0.607 nan 8.280 nan 0.000 0.451 75 N N 3.472 122.195 118.700 0.038 0.000 2.564 75 N HA 0.329 5.069 4.740 0.000 0.000 0.248 75 N C -1.631 173.902 175.510 0.039 0.000 0.986 75 N CA -0.297 52.750 53.050 -0.004 0.000 0.921 75 N CB 1.134 39.611 38.487 -0.016 0.000 1.136 75 N HN 0.478 nan 8.380 nan 0.000 0.509 76 I N 1.432 122.015 120.570 0.020 0.000 2.390 76 I HA 0.362 4.532 4.170 0.000 0.000 0.283 76 I C 0.712 176.829 176.117 -0.000 0.000 1.016 76 I CA -0.566 60.748 61.300 0.024 0.000 1.151 76 I CB 0.520 38.530 38.000 0.018 0.000 1.293 76 I HN 0.734 nan 8.210 nan 0.000 0.458 77 A N 4.859 127.683 122.820 0.007 0.000 2.846 77 A HA -0.082 4.238 4.320 0.000 0.000 0.287 77 A C 1.513 179.098 177.584 0.002 0.000 1.469 77 A CA 1.180 53.219 52.037 0.003 0.000 0.757 77 A CB -1.881 17.118 19.000 -0.002 0.000 1.033 77 A HN 1.985 nan 8.150 nan 0.000 0.516 78 G N -1.712 107.088 108.800 0.000 0.000 2.196 78 G HA2 -0.274 3.686 3.960 0.000 0.000 0.268 78 G HA3 -0.274 3.686 3.960 0.000 0.000 0.268 78 G C 0.227 175.118 174.900 -0.014 0.000 0.975 78 G CA 1.607 46.706 45.100 -0.002 0.000 0.648 78 G HN 1.918 nan 8.290 nan 0.000 0.538 79 K N 1.074 121.458 120.400 -0.027 0.000 2.258 79 K HA 0.601 4.921 4.320 0.000 0.000 0.284 79 K C 0.640 177.188 176.600 -0.087 0.000 1.051 79 K CA -0.532 55.724 56.287 -0.051 0.000 0.923 79 K CB 0.240 32.701 32.500 -0.066 0.000 1.046 79 K HN 0.036 nan 8.250 nan 0.000 0.474 80 M N 5.728 125.254 119.600 -0.123 0.000 2.144 80 M HA 0.333 4.814 4.480 0.000 0.000 0.356 80 M C -0.479 175.618 176.300 -0.339 0.000 1.217 80 M CA -0.378 54.759 55.300 -0.272 0.000 1.087 80 M CB 0.437 32.846 32.600 -0.319 0.000 1.609 80 M HN 0.485 nan 8.290 nan 0.000 0.467 81 I N 3.828 124.181 120.570 -0.362 0.000 2.436 81 I HA 0.320 4.490 4.170 0.000 0.000 0.289 81 I C -1.256 174.724 176.117 -0.228 0.000 1.010 81 I CA -0.620 60.562 61.300 -0.197 0.000 1.098 81 I CB 1.525 39.484 38.000 -0.069 0.000 1.266 81 I HN 0.440 nan 8.210 nan 0.000 0.434 82 Y N 4.565 125.026 120.300 0.268 0.000 2.328 82 Y HA 0.346 4.895 4.550 -0.001 0.000 0.337 82 Y C 0.028 176.171 175.900 0.405 0.000 0.966 82 Y CA -0.618 57.657 58.100 0.292 0.000 1.136 82 Y CB 0.954 39.679 38.460 0.442 0.000 1.170 82 Y HN 0.483 nan 8.280 nan 0.000 0.470 83 H N 4.636 123.899 119.070 0.323 0.000 2.541 83 H HA 0.424 4.980 4.556 -0.000 0.000 0.316 83 H C -1.467 173.997 175.328 0.226 0.000 1.043 83 H CA -0.648 55.591 56.048 0.318 0.000 1.232 83 H CB 0.581 30.520 29.762 0.294 0.000 1.406 83 H HN 0.545 nan 8.280 nan 0.000 0.469 84 F N 2.565 122.677 119.950 0.269 0.000 2.470 84 F HA 0.195 4.723 4.527 0.001 0.000 0.329 84 F C 0.151 175.977 175.800 0.043 0.000 1.072 84 F CA -0.644 57.438 58.000 0.135 0.000 0.989 84 F CB 1.675 40.820 39.000 0.240 0.000 1.193 84 F HN 0.545 nan 8.300 nan 0.000 0.481 85 D N 2.519 123.054 120.400 0.225 0.000 2.575 85 D HA 0.270 4.910 4.640 0.000 0.000 0.250 85 D C -0.228 176.215 176.300 0.239 0.000 1.279 85 D CA -0.232 53.906 54.000 0.229 0.000 0.925 85 D CB 1.133 42.010 40.800 0.128 0.000 1.261 85 D HN 0.488 nan 8.370 nan 0.000 0.567 86 L N 3.754 125.155 121.223 0.297 0.000 2.627 86 L HA 0.039 4.379 4.340 0.000 0.000 0.232 86 L C 1.558 178.501 176.870 0.121 0.000 1.150 86 L CA -0.283 54.685 54.840 0.214 0.000 0.917 86 L CB -0.386 41.797 42.059 0.207 0.000 1.104 86 L HN 0.462 nan 8.230 nan 0.000 0.445 87 Y N 2.305 122.499 120.300 -0.176 0.000 2.069 87 Y HA -0.295 4.255 4.550 -0.000 0.000 0.278 87 Y C 1.997 177.703 175.900 -0.323 0.000 1.175 87 Y CA 1.746 59.507 58.100 -0.566 0.000 1.134 87 Y CB -0.104 37.906 38.460 -0.751 0.000 0.965 87 Y HN 0.124 nan 8.280 nan 0.000 0.498 88 R N 0.072 120.401 120.500 -0.284 0.000 2.555 88 R HA 0.181 4.521 4.340 0.000 0.000 0.272 88 R C -0.518 175.677 176.300 -0.176 0.000 1.089 88 R CA -0.246 55.668 56.100 -0.309 0.000 1.126 88 R CB -0.381 29.804 30.300 -0.192 0.000 1.250 88 R HN 0.126 nan 8.270 nan 0.000 0.551 89 L N 0.776 121.925 121.223 -0.122 0.000 2.342 89 L HA 0.215 4.556 4.340 0.000 0.000 0.285 89 L C 1.093 177.920 176.870 -0.072 0.000 1.095 89 L CA 0.149 54.956 54.840 -0.055 0.000 0.843 89 L CB 0.961 43.025 42.059 0.008 0.000 1.201 89 L HN 0.143 nan 8.230 nan 0.000 0.445 90 A N 3.621 126.398 122.820 -0.072 0.000 1.968 90 A HA 0.022 4.342 4.320 0.000 0.000 0.217 90 A C 0.301 177.863 177.584 -0.037 0.000 1.169 90 A CA 1.277 53.275 52.037 -0.066 0.000 0.638 90 A CB -0.353 18.608 19.000 -0.065 0.000 0.812 90 A HN 0.761 nan 8.150 nan 0.000 0.446 91 D N -3.216 117.170 120.400 -0.023 0.000 2.891 91 D HA 0.273 4.913 4.640 0.000 0.000 0.224 91 D C -2.843 173.458 176.300 0.002 0.000 1.321 91 D CA -1.627 52.367 54.000 -0.009 0.000 0.929 91 D CB 0.889 41.682 40.800 -0.011 0.000 1.551 91 D HN -0.154 nan 8.370 nan 0.000 0.574 92 P HA -0.247 nan 4.420 nan 0.000 0.219 92 P C 1.190 178.495 177.300 0.009 0.000 1.149 92 P CA 1.478 64.587 63.100 0.014 0.000 0.835 92 P CB 0.325 32.034 31.700 0.015 0.000 0.778 93 E N 0.020 120.223 120.200 0.005 0.000 2.187 93 E HA -0.248 4.102 4.350 0.000 0.000 0.199 93 E C 1.459 178.065 176.600 0.010 0.000 1.004 93 E CA 0.988 57.389 56.400 0.002 0.000 0.813 93 E CB -0.261 29.439 29.700 0.000 0.000 0.736 93 E HN 0.191 nan 8.360 nan 0.000 0.468 94 E N -0.035 120.178 120.200 0.022 0.000 2.516 94 E HA -0.085 4.265 4.350 0.000 0.000 0.199 94 E C 1.547 178.219 176.600 0.120 0.000 1.069 94 E CA 0.341 56.774 56.400 0.055 0.000 0.876 94 E CB 0.138 29.859 29.700 0.034 0.000 0.843 94 E HN 0.454 nan 8.360 nan 0.000 0.530 95 L N -0.052 121.190 121.223 0.032 0.000 2.567 95 L HA 0.021 4.361 4.340 0.000 0.000 0.225 95 L C 1.982 178.647 176.870 -0.341 0.000 1.119 95 L CA 0.073 54.855 54.840 -0.097 0.000 0.871 95 L CB 0.151 42.133 42.059 -0.129 0.000 1.036 95 L HN -0.100 nan 8.230 nan 0.000 0.459 96 E N 0.871 120.974 120.200 -0.162 0.000 2.265 96 E HA -0.224 4.126 4.350 0.000 0.000 0.196 96 E C 1.914 178.376 176.600 -0.230 0.000 0.996 96 E CA 0.959 57.251 56.400 -0.180 0.000 0.832 96 E CB -0.263 29.399 29.700 -0.064 0.000 0.756 96 E HN 0.504 nan 8.360 nan 0.000 0.491 97 F N 0.876 120.751 119.950 -0.125 0.000 2.135 97 F HA -0.356 4.172 4.527 0.001 0.000 0.300 97 F C 1.997 177.718 175.800 -0.131 0.000 1.074 97 F CA 1.871 59.795 58.000 -0.127 0.000 1.262 97 F CB -1.371 37.536 39.000 -0.156 0.000 1.013 97 F HN 0.144 nan 8.300 nan 0.000 0.489 98 M N 0.251 119.204 119.600 -1.079 0.000 2.374 98 M HA 0.273 4.753 4.480 0.000 0.000 0.264 98 M C 1.580 177.756 176.300 -0.206 0.000 1.067 98 M CA 1.165 56.063 55.300 -0.669 0.000 1.103 98 M CB -1.360 30.648 32.600 -0.986 0.000 1.402 98 M HN 0.468 nan 8.290 nan 0.000 0.444 99 G N 2.526 111.213 108.800 -0.188 0.000 2.569 99 G HA2 -0.342 3.618 3.960 0.000 0.000 0.259 99 G HA3 -0.342 3.618 3.960 0.000 0.000 0.259 99 G C 0.254 175.121 174.900 -0.054 0.000 1.263 99 G CA 0.299 45.354 45.100 -0.075 0.000 0.928 99 G HN 0.994 nan 8.290 nan 0.000 0.572 100 I N -1.631 118.933 120.570 -0.010 0.000 4.082 100 I HA 0.518 4.688 4.170 0.000 0.000 0.337 100 I C 1.499 177.634 176.117 0.029 0.000 1.352 100 I CA 0.726 62.032 61.300 0.011 0.000 1.097 100 I CB 0.313 38.321 38.000 0.014 0.000 1.048 100 I HN 0.472 nan 8.210 nan 0.000 0.393 101 R N 0.927 121.446 120.500 0.032 0.000 2.476 101 R HA 0.297 4.637 4.340 0.000 0.000 0.276 101 R C -0.646 175.683 176.300 0.049 0.000 0.941 101 R CA -0.067 56.058 56.100 0.041 0.000 1.088 101 R CB 0.543 30.864 30.300 0.035 0.000 1.216 101 R HN 0.366 nan 8.270 nan 0.000 0.533 102 D N -0.888 119.544 120.400 0.054 0.000 2.490 102 D HA 0.208 4.848 4.640 0.000 0.000 0.232 102 D C -0.173 176.180 176.300 0.088 0.000 1.053 102 D CA -0.468 53.564 54.000 0.053 0.000 0.914 102 D CB 1.267 42.161 40.800 0.157 0.000 1.431 102 D HN -0.175 nan 8.370 nan 0.000 0.483 103 Y N -0.383 119.828 120.300 -0.149 0.000 2.778 103 Y HA -0.447 4.103 4.550 -0.001 0.000 0.474 103 Y C 1.917 177.900 175.900 0.137 0.000 1.113 103 Y CA 1.321 59.259 58.100 -0.270 0.000 2.828 103 Y CB -1.484 36.646 38.460 -0.551 0.000 1.132 103 Y HN 0.428 nan 8.280 nan 0.000 0.612 104 F N -0.048 119.998 119.950 0.159 0.000 2.293 104 F HA -0.054 4.476 4.527 0.003 0.000 0.300 104 F C 1.506 177.352 175.800 0.077 0.000 1.086 104 F CA 1.513 59.569 58.000 0.094 0.000 1.375 104 F CB -0.565 38.438 39.000 0.005 0.000 1.045 104 F HN 0.274 nan 8.300 nan 0.000 0.516 105 N N -0.329 118.521 118.700 0.251 0.000 2.376 105 N HA 0.076 4.816 4.740 0.000 0.000 0.249 105 N C 0.324 175.908 175.510 0.124 0.000 1.140 105 N CA 0.256 53.398 53.050 0.154 0.000 0.870 105 N CB 0.877 39.426 38.487 0.104 0.000 1.124 105 N HN 0.116 nan 8.380 nan 0.000 0.505 106 T N -0.041 114.604 114.554 0.151 0.000 2.778 106 T HA 0.070 4.420 4.350 0.000 0.000 0.293 106 T C -1.262 173.517 174.700 0.133 0.000 1.144 106 T CA -0.641 61.533 62.100 0.124 0.000 1.010 106 T CB 1.191 70.130 68.868 0.117 0.000 1.325 106 T HN 0.163 nan 8.240 nan 0.000 0.515 107 D N 1.995 122.459 120.400 0.106 0.000 2.801 107 D HA 0.182 4.822 4.640 0.000 0.000 0.232 107 D C 0.351 176.698 176.300 0.079 0.000 1.128 107 D CA -0.342 53.710 54.000 0.087 0.000 1.003 107 D CB -0.516 40.333 40.800 0.082 0.000 1.110 107 D HN 0.419 nan 8.370 nan 0.000 0.477 108 S N -0.317 115.462 115.700 0.131 0.000 2.766 108 S HA 0.706 5.177 4.470 0.000 0.000 0.307 108 S C -0.080 174.592 174.600 0.120 0.000 1.121 108 S CA -1.000 57.282 58.200 0.136 0.000 0.980 108 S CB 1.571 64.980 63.200 0.347 0.000 1.159 108 S HN 0.236 nan 8.310 nan 0.000 0.546 109 I N 0.617 121.246 120.570 0.098 0.000 2.389 109 I HA 0.374 4.544 4.170 0.000 0.000 0.288 109 I C -1.050 175.206 176.117 0.232 0.000 0.999 109 I CA -0.480 60.873 61.300 0.089 0.000 1.129 109 I CB 1.447 39.433 38.000 -0.024 0.000 1.288 109 I HN 0.619 nan 8.210 nan 0.000 0.444 110 C N 7.206 126.685 119.300 0.298 0.000 2.322 110 C HA 0.595 5.055 4.460 0.000 0.000 0.324 110 C C -0.020 175.192 174.990 0.369 0.000 1.284 110 C CA -0.684 58.619 59.018 0.474 0.000 1.606 110 C CB 0.505 28.568 27.740 0.539 0.000 2.251 110 C HN 0.532 nan 8.230 nan 0.000 0.502 111 L N 5.560 127.055 121.223 0.454 0.000 2.319 111 L HA 0.600 4.940 4.340 0.000 0.000 0.281 111 L C -0.552 176.630 176.870 0.520 0.000 1.005 111 L CA -0.306 54.770 54.840 0.393 0.000 0.828 111 L CB 0.837 43.071 42.059 0.293 0.000 1.227 111 L HN 0.439 nan 8.230 nan 0.000 0.415 112 I N 2.711 123.520 120.570 0.398 0.000 2.362 112 I HA 0.370 4.540 4.170 0.000 0.000 0.289 112 I C 0.147 176.422 176.117 0.264 0.000 0.994 112 I CA -0.421 61.074 61.300 0.325 0.000 1.158 112 I CB 1.609 39.676 38.000 0.111 0.000 1.315 112 I HN 0.665 nan 8.210 nan 0.000 0.451 113 E N 4.658 125.046 120.200 0.313 0.000 2.242 113 E HA 0.235 4.586 4.350 0.000 0.000 0.275 113 E C -1.049 175.755 176.600 0.339 0.000 1.002 113 E CA -0.489 56.078 56.400 0.278 0.000 0.841 113 E CB 0.968 30.892 29.700 0.375 0.000 1.109 113 E HN 0.470 nan 8.360 nan 0.000 0.394 114 W N 1.365 122.697 121.300 0.054 0.000 5.563 114 W HA -0.247 4.415 4.660 0.002 0.000 0.396 114 W C 1.543 178.040 176.519 -0.037 0.000 1.519 114 W CA 0.742 58.112 57.345 0.042 0.000 0.953 114 W CB -2.293 27.239 29.460 0.121 0.000 2.691 114 W HN 0.627 nan 8.180 nan 0.000 1.444 115 S N -1.949 113.708 115.700 -0.073 0.000 2.419 115 S HA -0.281 4.189 4.470 0.000 0.000 0.235 115 S C 1.521 176.019 174.600 -0.170 0.000 1.019 115 S CA 1.535 59.541 58.200 -0.323 0.000 0.982 115 S CB -0.188 62.458 63.200 -0.924 0.000 0.789 115 S HN 0.607 nan 8.310 nan 0.000 0.490 116 E N 1.324 121.496 120.200 -0.047 0.000 2.130 116 E HA -0.143 4.207 4.350 0.000 0.000 0.196 116 E C 1.558 178.202 176.600 0.074 0.000 0.998 116 E CA 0.999 57.413 56.400 0.025 0.000 0.806 116 E CB -0.068 29.675 29.700 0.072 0.000 0.738 116 E HN 0.515 nan 8.360 nan 0.000 0.459 117 K N -0.624 119.863 120.400 0.145 0.000 2.574 117 K HA -0.053 4.267 4.320 0.000 0.000 0.193 117 K C 1.357 177.990 176.600 0.054 0.000 1.035 117 K CA 0.766 57.123 56.287 0.116 0.000 0.982 117 K CB 0.269 32.859 32.500 0.149 0.000 0.795 117 K HN 0.080 nan 8.250 nan 0.000 0.491 118 G N 0.483 109.292 108.800 0.016 0.000 3.651 118 G HA2 -0.019 3.941 3.960 0.000 0.000 0.279 118 G HA3 -0.019 3.941 3.960 0.000 0.000 0.279 118 G C 0.134 175.032 174.900 -0.004 0.000 1.024 118 G CA -0.297 44.804 45.100 0.001 0.000 0.813 118 G HN 0.038 nan 8.290 nan 0.000 0.518 119 Q N 0.371 120.173 119.800 0.004 0.000 2.283 119 Q HA 0.274 4.614 4.340 0.000 0.000 0.301 119 Q C 1.385 177.397 176.000 0.019 0.000 1.063 119 Q CA 1.613 57.424 55.803 0.014 0.000 0.952 119 Q CB 1.048 29.800 28.738 0.022 0.000 1.166 119 Q HN 0.600 nan 8.270 nan 0.000 0.381 120 G N 2.743 111.557 108.800 0.023 0.000 2.268 120 G HA2 -0.277 3.683 3.960 0.000 0.000 0.240 120 G HA3 -0.277 3.683 3.960 0.000 0.000 0.240 120 G C 0.609 175.522 174.900 0.022 0.000 1.010 120 G CA 0.333 45.446 45.100 0.021 0.000 0.618 120 G HN 0.545 nan 8.290 nan 0.000 0.516 121 I N 0.947 121.532 120.570 0.025 0.000 4.032 121 I HA 0.414 4.584 4.170 0.000 0.000 0.313 121 I C 1.311 177.458 176.117 0.051 0.000 1.272 121 I CA 0.049 61.370 61.300 0.036 0.000 1.307 121 I CB 0.190 38.210 38.000 0.034 0.000 1.155 121 I HN 0.179 nan 8.210 nan 0.000 0.431 122 L N 2.110 123.347 121.223 0.024 0.000 2.417 122 L HA 0.270 4.610 4.340 0.000 0.000 0.268 122 L C -1.904 174.939 176.870 -0.046 0.000 1.158 122 L CA -1.664 53.153 54.840 -0.039 0.000 0.819 122 L CB -0.254 41.762 42.059 -0.071 0.000 1.112 122 L HN -0.070 nan 8.230 nan 0.000 0.458 123 P HA 0.064 nan 4.420 nan 0.000 0.272 123 P C -0.642 176.621 177.300 -0.062 0.000 1.223 123 P CA -0.482 62.548 63.100 -0.117 0.000 0.784 123 P CB 0.500 32.069 31.700 -0.218 0.000 0.923 124 E N 1.314 121.476 120.200 -0.064 0.000 2.384 124 E HA 0.290 4.641 4.350 0.000 0.000 0.266 124 E C -0.420 176.034 176.600 -0.243 0.000 1.012 124 E CA -0.617 55.720 56.400 -0.105 0.000 0.901 124 E CB 0.491 30.143 29.700 -0.079 0.000 0.967 124 E HN 0.493 nan 8.360 nan 0.000 0.435 125 A N 4.293 126.797 122.820 -0.527 0.000 2.445 125 A HA 0.017 4.337 4.320 0.000 0.000 0.242 125 A C 0.563 177.969 177.584 -0.296 0.000 1.075 125 A CA -0.168 51.498 52.037 -0.619 0.000 0.777 125 A CB 0.436 18.696 19.000 -1.235 0.000 1.013 125 A HN 0.871 nan 8.150 nan 0.000 0.493 126 D N 0.135 120.433 120.400 -0.171 0.000 2.183 126 D HA 0.065 4.705 4.640 0.000 0.000 0.205 126 D C 0.204 176.475 176.300 -0.048 0.000 0.962 126 D CA 1.266 55.221 54.000 -0.076 0.000 0.849 126 D CB 0.214 41.005 40.800 -0.015 0.000 0.978 126 D HN 0.357 nan 8.370 nan 0.000 0.488 127 I N 1.634 122.181 120.570 -0.038 0.000 2.533 127 I HA 0.268 4.438 4.170 0.000 0.000 0.290 127 I C -0.360 175.741 176.117 -0.026 0.000 1.056 127 I CA -0.516 60.793 61.300 0.015 0.000 1.057 127 I CB 2.413 40.519 38.000 0.176 0.000 1.240 127 I HN -0.225 nan 8.210 nan 0.000 0.423 128 L N 5.865 127.067 121.223 -0.035 0.000 2.295 128 L HA 0.514 4.854 4.340 0.000 0.000 0.285 128 L C -0.334 176.550 176.870 0.024 0.000 1.035 128 L CA -0.894 53.949 54.840 0.005 0.000 0.806 128 L CB 1.894 43.949 42.059 -0.006 0.000 1.214 128 L HN 0.211 nan 8.230 nan 0.000 0.426 129 V N 3.142 123.100 119.914 0.074 0.000 2.294 129 V HA 0.260 4.381 4.120 0.000 0.000 0.272 129 V C -0.253 175.857 176.094 0.026 0.000 1.027 129 V CA -0.705 61.617 62.300 0.037 0.000 0.823 129 V CB 0.954 32.842 31.823 0.109 0.000 1.030 129 V HN 0.638 nan 8.190 nan 0.000 0.457 130 N N 5.464 124.155 118.700 -0.015 0.000 2.426 130 N HA 0.499 5.239 4.740 0.000 0.000 0.257 130 N C -0.537 174.958 175.510 -0.025 0.000 1.002 130 N CA -0.205 52.837 53.050 -0.014 0.000 0.942 130 N CB 1.915 40.388 38.487 -0.025 0.000 1.112 130 N HN 0.537 nan 8.380 nan 0.000 0.499 131 I N 1.179 121.749 120.570 0.001 0.000 2.312 131 I HA 0.202 4.372 4.170 0.000 0.000 0.290 131 I C 0.133 176.287 176.117 0.063 0.000 1.008 131 I CA -0.610 60.703 61.300 0.021 0.000 1.226 131 I CB 1.064 39.091 38.000 0.045 0.000 1.371 131 I HN 0.198 nan 8.210 nan 0.000 0.468 132 D N 5.910 126.334 120.400 0.040 0.000 2.269 132 D HA 0.533 5.173 4.640 0.000 0.000 0.244 132 D C -1.241 175.098 176.300 0.065 0.000 0.992 132 D CA -0.031 53.968 54.000 -0.003 0.000 0.894 132 D CB 1.691 42.457 40.800 -0.057 0.000 1.248 132 D HN 0.364 nan 8.370 nan 0.000 0.468 133 Y N -0.316 120.005 120.300 0.035 0.000 2.562 133 Y HA 0.667 5.217 4.550 0.000 0.000 0.345 133 Y C -1.935 174.004 175.900 0.064 0.000 1.045 133 Y CA -1.296 56.828 58.100 0.040 0.000 1.028 133 Y CB 1.248 39.703 38.460 -0.008 0.000 1.297 133 Y HN 0.278 nan 8.280 nan 0.000 0.463 134 Y N 3.297 123.670 120.300 0.122 0.000 2.294 134 Y HA 0.350 4.899 4.550 -0.000 0.000 0.329 134 Y C -0.350 175.629 175.900 0.131 0.000 1.135 134 Y CA -0.865 57.277 58.100 0.071 0.000 1.213 134 Y CB 0.500 38.961 38.460 0.003 0.000 1.141 134 Y HN 0.995 nan 8.280 nan 0.000 0.446 135 D N 0.957 121.235 120.400 -0.203 0.000 3.497 135 D HA -0.284 4.356 4.640 0.000 0.000 0.178 135 D C 0.688 177.031 176.300 0.072 0.000 1.185 135 D CA 1.798 55.795 54.000 -0.005 0.000 1.091 135 D CB -0.401 40.483 40.800 0.139 0.000 0.574 135 D HN 0.739 nan 8.370 nan 0.000 0.650 136 D N 0.781 121.230 120.400 0.082 0.000 2.363 136 D HA 0.211 4.851 4.640 0.000 0.000 0.220 136 D C 0.770 177.114 176.300 0.073 0.000 0.994 136 D CA 0.825 54.861 54.000 0.061 0.000 0.890 136 D CB -0.065 40.766 40.800 0.051 0.000 0.906 136 D HN 0.478 nan 8.370 nan 0.000 0.530 137 A N 0.420 123.315 122.820 0.127 0.000 2.264 137 A HA 0.646 4.966 4.320 0.000 0.000 0.304 137 A C 0.242 177.901 177.584 0.126 0.000 1.100 137 A CA -0.620 51.480 52.037 0.105 0.000 0.839 137 A CB 1.223 20.362 19.000 0.232 0.000 1.121 137 A HN -0.038 nan 8.150 nan 0.000 0.496 138 R N -0.167 120.366 120.500 0.054 0.000 2.867 138 R HA 0.504 4.844 4.340 0.000 0.000 0.268 138 R C -1.470 174.888 176.300 0.096 0.000 1.014 138 R CA -0.800 55.355 56.100 0.092 0.000 0.946 138 R CB 1.514 31.834 30.300 0.032 0.000 1.208 138 R HN 0.856 nan 8.270 nan 0.000 0.477 139 N N 0.438 119.187 118.700 0.081 0.000 2.352 139 N HA 0.423 5.163 4.740 0.000 0.000 0.291 139 N C -1.409 174.073 175.510 -0.046 0.000 1.040 139 N CA -0.445 52.637 53.050 0.054 0.000 0.864 139 N CB 0.923 39.453 38.487 0.072 0.000 1.440 139 N HN 0.284 nan 8.380 nan 0.000 0.483 140 I N 1.695 122.183 120.570 -0.137 0.000 2.493 140 I HA 0.399 4.569 4.170 0.000 0.000 0.298 140 I C -0.038 175.964 176.117 -0.191 0.000 0.998 140 I CA -0.892 60.294 61.300 -0.191 0.000 1.137 140 I CB 1.586 39.370 38.000 -0.359 0.000 1.310 140 I HN 0.582 nan 8.210 nan 0.000 0.445 141 E N 5.830 125.944 120.200 -0.145 0.000 2.191 141 E HA 0.544 4.894 4.350 0.000 0.000 0.263 141 E C -1.660 174.856 176.600 -0.140 0.000 0.881 141 E CA -0.531 55.786 56.400 -0.138 0.000 0.757 141 E CB 1.297 30.941 29.700 -0.092 0.000 1.147 141 E HN 0.482 nan 8.360 nan 0.000 0.414 142 L N 5.954 127.070 121.223 -0.179 0.000 2.282 142 L HA 0.513 4.853 4.340 0.000 0.000 0.288 142 L C -0.371 176.432 176.870 -0.111 0.000 1.033 142 L CA -0.715 54.026 54.840 -0.165 0.000 0.807 142 L CB 1.112 43.007 42.059 -0.274 0.000 1.209 142 L HN 0.551 nan 8.230 nan 0.000 0.423 143 I N 2.847 123.375 120.570 -0.070 0.000 2.436 143 I HA 0.448 4.618 4.170 0.000 0.000 0.289 143 I C 0.183 176.277 176.117 -0.038 0.000 1.010 143 I CA -0.464 60.805 61.300 -0.052 0.000 1.098 143 I CB 2.046 40.020 38.000 -0.044 0.000 1.266 143 I HN 0.608 nan 8.210 nan 0.000 0.434 144 A N 5.586 128.391 122.820 -0.026 0.000 2.328 144 A HA 0.399 4.719 4.320 0.000 0.000 0.284 144 A C 0.391 177.959 177.584 -0.027 0.000 1.160 144 A CA -0.207 51.822 52.037 -0.014 0.000 0.818 144 A CB 0.586 19.589 19.000 0.005 0.000 1.087 144 A HN 0.855 nan 8.150 nan 0.000 0.504 145 Q N 0.443 120.219 119.800 -0.040 0.000 2.217 145 Q HA 0.110 4.450 4.340 0.000 0.000 0.217 145 Q C 0.172 176.152 176.000 -0.035 0.000 0.844 145 Q CA 0.743 56.519 55.803 -0.046 0.000 0.957 145 Q CB 0.737 29.427 28.738 -0.080 0.000 1.127 145 Q HN 0.939 nan 8.270 nan 0.000 0.503 146 T N -3.560 110.980 114.554 -0.024 0.000 2.865 146 T HA 0.219 4.569 4.350 0.000 0.000 0.294 146 T C 0.439 175.139 174.700 0.000 0.000 1.119 146 T CA -0.661 61.430 62.100 -0.015 0.000 1.007 146 T CB 1.435 70.291 68.868 -0.019 0.000 1.225 146 T HN -0.116 nan 8.240 nan 0.000 0.515 147 N N -0.281 118.422 118.700 0.004 0.000 2.069 147 N HA -0.119 4.621 4.740 0.000 0.000 0.191 147 N C 1.736 177.258 175.510 0.020 0.000 1.031 147 N CA 1.834 54.892 53.050 0.012 0.000 0.852 147 N CB -0.589 37.905 38.487 0.011 0.000 1.018 147 N HN 0.566 nan 8.380 nan 0.000 0.423 148 L N 0.182 121.416 121.223 0.020 0.000 2.046 148 L HA 0.080 4.420 4.340 0.000 0.000 0.208 148 L C 2.111 179.007 176.870 0.044 0.000 1.077 148 L CA 2.220 57.077 54.840 0.029 0.000 0.747 148 L CB -1.273 40.801 42.059 0.024 0.000 0.896 148 L HN 0.267 nan 8.230 nan 0.000 0.432 149 G N -0.747 108.075 108.800 0.037 0.000 2.418 149 G HA2 -0.268 3.692 3.960 0.000 0.000 0.217 149 G HA3 -0.268 3.692 3.960 0.000 0.000 0.217 149 G C 1.669 176.605 174.900 0.060 0.000 1.158 149 G CA 0.853 45.985 45.100 0.053 0.000 0.771 149 G HN 0.434 nan 8.290 nan 0.000 0.545 150 K N 0.330 120.755 120.400 0.041 0.000 2.032 150 K HA -0.106 4.214 4.320 0.000 0.000 0.209 150 K C 2.303 178.938 176.600 0.060 0.000 1.048 150 K CA 1.404 57.717 56.287 0.042 0.000 0.927 150 K CB -0.313 32.203 32.500 0.027 0.000 0.712 150 K HN 0.368 nan 8.250 nan 0.000 0.441 151 N N 0.613 119.346 118.700 0.055 0.000 2.188 151 N HA -0.113 4.627 4.740 0.000 0.000 0.184 151 N C 1.932 177.492 175.510 0.083 0.000 1.018 151 N CA 0.738 53.821 53.050 0.056 0.000 0.858 151 N CB -0.099 38.414 38.487 0.043 0.000 0.989 151 N HN 0.099 nan 8.380 nan 0.000 0.426 152 I N 1.093 121.731 120.570 0.114 0.000 2.226 152 I HA -0.239 3.931 4.170 0.000 0.000 0.245 152 I C 1.952 178.244 176.117 0.293 0.000 1.100 152 I CA 0.794 62.206 61.300 0.186 0.000 1.374 152 I CB -0.092 38.059 38.000 0.251 0.000 1.057 152 I HN 0.156 nan 8.210 nan 0.000 0.413 153 I N 0.082 120.794 120.570 0.237 0.000 2.315 153 I HA -0.217 3.953 4.170 0.000 0.000 0.248 153 I C 2.588 178.857 176.117 0.253 0.000 1.117 153 I CA 1.416 62.869 61.300 0.256 0.000 1.404 153 I CB -1.169 36.886 38.000 0.093 0.000 1.071 153 I HN 0.146 nan 8.210 nan 0.000 0.419 154 S N 1.011 116.801 115.700 0.150 0.000 2.419 154 S HA -0.059 4.411 4.470 0.000 0.000 0.233 154 S C 2.052 176.713 174.600 0.101 0.000 1.016 154 S CA 1.070 59.334 58.200 0.107 0.000 0.974 154 S CB -0.185 63.053 63.200 0.063 0.000 0.786 154 S HN 0.537 nan 8.310 nan 0.000 0.492 155 A N -0.198 122.672 122.820 0.084 0.000 2.209 155 A HA 0.168 4.488 4.320 0.000 0.000 0.212 155 A C 1.203 178.715 177.584 -0.120 0.000 1.158 155 A CA 0.571 52.583 52.037 -0.042 0.000 0.742 155 A CB -0.582 18.350 19.000 -0.114 0.000 0.790 155 A HN 0.498 nan 8.150 nan 0.000 0.472 156 F N -0.147 119.809 119.950 0.010 0.000 2.727 156 F HA 0.202 4.727 4.527 -0.004 0.000 0.302 156 F C 1.338 177.148 175.800 0.017 0.000 1.097 156 F CA -0.048 57.957 58.000 0.009 0.000 1.330 156 F CB 0.057 39.068 39.000 0.020 0.000 1.084 156 F HN -0.028 nan 8.300 nan 0.000 0.578 157 S N 0.650 116.445 115.700 0.159 0.000 2.569 157 S HA -0.043 4.427 4.470 0.000 0.000 0.274 157 S C 0.348 174.992 174.600 0.073 0.000 1.353 157 S CA -0.277 57.983 58.200 0.101 0.000 1.023 157 S CB 0.310 63.547 63.200 0.063 0.000 0.876 157 S HN 0.339 nan 8.310 nan 0.000 0.540 158 N N 0.000 118.736 118.700 0.059 0.000 1.763 158 N HA 0.000 4.740 4.740 0.000 0.000 0.220 158 N CA 0.000 53.076 53.050 0.043 0.000 0.885 158 N CB 0.000 38.512 38.487 0.041 0.000 1.341 158 N HN 0.000 nan 8.380 nan 0.000 0.667