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 1ulg_1_B DATA FIRST_RESID 1 DATA SEQUENCE MLYHLFVNNQ VKLQNDFKPE SVAAIRSSAF NSKGGTTVFN FLSAGENILL DATA SEQUENCE HISIRPGENV IVFNSRLKNG AWGPEERIPY AEKFRPPNPS ITVIDHGDRF DATA SEQUENCE QIRFDYGTSI YYNKRIKENA AAIAYNAENS LFSSPVTVDV HGLLPPLPPA 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 0.000 176.159 176.300 -0.235 0.000 1.140 1 M CA 0.000 55.180 55.300 -0.200 0.000 0.988 1 M CB 0.000 32.530 32.600 -0.117 0.000 1.302 2 L N 5.710 126.735 121.223 -0.330 0.000 2.307 2 L HA 0.859 5.201 4.340 0.002 0.000 0.282 2 L C -1.927 174.682 176.870 -0.436 0.000 1.051 2 L CA 0.161 54.837 54.840 -0.274 0.000 0.804 2 L CB 0.996 42.915 42.059 -0.233 0.000 1.197 2 L HN 0.714 nan 8.230 nan 0.000 0.431 3 Y N 2.185 122.358 120.300 -0.211 0.000 2.553 3 Y HA 0.475 5.027 4.550 0.002 0.000 0.347 3 Y C -0.859 174.885 175.900 -0.260 0.000 1.019 3 Y CA -0.683 57.322 58.100 -0.158 0.000 1.032 3 Y CB 1.704 40.126 38.460 -0.064 0.000 1.284 3 Y HN 0.559 nan 8.280 nan 0.000 0.466 4 H N 2.003 121.214 119.070 0.235 0.000 2.638 4 H HA 0.401 4.958 4.556 0.002 0.000 0.303 4 H C -1.250 174.214 175.328 0.227 0.000 1.034 4 H CA -0.651 55.486 56.048 0.149 0.000 1.225 4 H CB 1.162 31.019 29.762 0.158 0.000 1.394 4 H HN 0.332 nan 8.280 nan 0.000 0.477 5 L N 4.803 126.160 121.223 0.223 0.000 2.260 5 L HA 0.341 4.683 4.340 0.002 0.000 0.289 5 L C -1.339 175.740 176.870 0.349 0.000 1.057 5 L CA -0.285 54.724 54.840 0.281 0.000 0.811 5 L CB -0.585 41.570 42.059 0.161 0.000 1.184 5 L HN 0.370 nan 8.230 nan 0.000 0.429 6 F N 3.898 124.011 119.950 0.271 0.000 2.375 6 F HA 0.336 4.864 4.527 0.002 0.000 0.333 6 F C 0.587 176.429 175.800 0.070 0.000 1.104 6 F CA -0.207 57.915 58.000 0.203 0.000 1.149 6 F CB 1.295 40.342 39.000 0.078 0.000 1.190 6 F HN 0.234 nan 8.300 nan 0.000 0.533 7 V N 4.762 124.579 119.914 -0.162 0.000 2.763 7 V HA 0.034 4.156 4.120 0.002 0.000 0.306 7 V C 0.222 176.119 176.094 -0.328 0.000 1.059 7 V CA -0.170 61.622 62.300 -0.847 0.000 1.138 7 V CB 0.065 31.382 31.823 -0.843 0.000 0.940 7 V HN 0.901 nan 8.190 nan 0.000 0.489 8 N N 3.581 122.082 118.700 -0.330 0.000 2.741 8 N HA -0.167 4.574 4.740 0.002 0.000 0.250 8 N C -0.301 175.174 175.510 -0.058 0.000 1.115 8 N CA 1.297 54.255 53.050 -0.153 0.000 0.724 8 N CB -1.374 37.033 38.487 -0.134 0.000 1.090 8 N HN 0.830 nan 8.380 nan 0.000 0.558 9 N N 0.104 118.801 118.700 -0.006 0.000 3.204 9 N HA 0.430 5.171 4.740 0.002 0.000 0.285 9 N C -1.234 174.328 175.510 0.087 0.000 1.536 9 N CA -0.237 52.843 53.050 0.050 0.000 0.832 9 N CB 1.450 39.995 38.487 0.096 0.000 1.645 9 N HN 0.242 nan 8.380 nan 0.000 0.586 10 Q N -1.036 118.811 119.800 0.078 0.000 2.565 10 Q HA 0.645 4.987 4.340 0.002 0.000 0.294 10 Q C -1.299 174.732 176.000 0.050 0.000 1.005 10 Q CA -1.019 54.817 55.803 0.055 0.000 0.771 10 Q CB 1.925 30.670 28.738 0.012 0.000 1.486 10 Q HN 0.254 nan 8.270 nan 0.000 0.422 11 V N -1.995 117.911 119.914 -0.014 0.000 2.540 11 V HA 0.611 4.732 4.120 0.002 0.000 0.302 11 V C -0.736 175.300 176.094 -0.096 0.000 1.035 11 V CA -0.891 61.396 62.300 -0.021 0.000 0.873 11 V CB 1.497 33.285 31.823 -0.058 0.000 0.992 11 V HN 0.820 nan 8.190 nan 0.000 0.428 12 K N 4.795 125.194 120.400 -0.001 0.000 2.316 12 K HA 0.526 4.848 4.320 0.002 0.000 0.289 12 K C -0.352 176.268 176.600 0.033 0.000 1.070 12 K CA -0.538 55.753 56.287 0.007 0.000 0.928 12 K CB 0.598 33.127 32.500 0.048 0.000 1.039 12 K HN 0.827 nan 8.250 nan 0.000 0.480 13 L N 3.915 125.115 121.223 -0.038 0.000 2.485 13 L HA -0.036 4.305 4.340 0.002 0.000 0.275 13 L C 1.564 178.537 176.870 0.173 0.000 1.207 13 L CA -0.280 54.579 54.840 0.031 0.000 0.855 13 L CB 0.619 42.686 42.059 0.013 0.000 1.114 13 L HN 0.758 nan 8.230 nan 0.000 0.485 14 Q N 2.725 122.694 119.800 0.283 0.000 2.016 14 Q HA -0.076 4.266 4.340 0.002 0.000 0.200 14 Q C -0.130 175.949 176.000 0.132 0.000 0.978 14 Q CA 1.691 57.603 55.803 0.182 0.000 0.833 14 Q CB 0.198 29.030 28.738 0.155 0.000 0.895 14 Q HN 0.748 nan 8.270 nan 0.000 0.427 15 N N 0.239 119.027 118.700 0.145 0.000 2.402 15 N HA 0.248 4.989 4.740 0.002 0.000 0.294 15 N C -1.532 174.060 175.510 0.136 0.000 1.203 15 N CA -0.732 52.386 53.050 0.114 0.000 0.838 15 N CB 1.139 39.682 38.487 0.094 0.000 1.306 15 N HN -0.032 nan 8.380 nan 0.000 0.510 16 D N 0.442 120.913 120.400 0.118 0.000 2.443 16 D HA -0.019 4.622 4.640 0.002 0.000 0.239 16 D C -0.636 175.777 176.300 0.189 0.000 1.136 16 D CA 0.443 54.532 54.000 0.150 0.000 0.879 16 D CB 0.563 41.432 40.800 0.114 0.000 1.195 16 D HN 0.285 nan 8.370 nan 0.000 0.443 17 F N 2.960 122.986 119.950 0.126 0.000 2.438 17 F HA 0.140 4.669 4.527 0.003 0.000 0.360 17 F C 0.703 176.602 175.800 0.165 0.000 1.118 17 F CA -0.087 58.014 58.000 0.168 0.000 1.164 17 F CB 0.185 39.341 39.000 0.261 0.000 1.131 17 F HN 0.247 nan 8.300 nan 0.000 0.527 18 K N 5.198 125.483 120.400 -0.192 0.000 2.250 18 K HA 0.656 4.977 4.320 0.002 0.000 0.261 18 K C -3.139 173.328 176.600 -0.222 0.000 1.047 18 K CA -2.446 53.778 56.287 -0.105 0.000 0.884 18 K CB 0.809 33.288 32.500 -0.034 0.000 1.476 18 K HN 0.086 nan 8.250 nan 0.000 0.445 19 P HA -0.061 nan 4.420 nan 0.000 0.260 19 P C -0.530 176.677 177.300 -0.154 0.000 1.172 19 P CA 0.997 64.011 63.100 -0.142 0.000 0.760 19 P CB 0.295 31.945 31.700 -0.082 0.000 0.773 20 E N -0.621 119.469 120.200 -0.183 0.000 4.374 20 E HA -0.125 4.226 4.350 0.002 0.000 0.251 20 E C 0.099 176.573 176.600 -0.211 0.000 0.709 20 E CA 0.830 57.136 56.400 -0.156 0.000 2.266 20 E CB -1.811 27.834 29.700 -0.092 0.000 1.709 20 E HN 0.443 nan 8.360 nan 0.000 0.570 21 S N 0.846 116.338 115.700 -0.348 0.000 2.558 21 S HA 0.260 4.732 4.470 0.002 0.000 0.287 21 S C 0.335 174.728 174.600 -0.346 0.000 1.321 21 S CA 0.353 58.263 58.200 -0.483 0.000 1.048 21 S CB 1.098 63.613 63.200 -1.142 0.000 0.844 21 S HN 0.164 nan 8.310 nan 0.000 0.512 22 V N 1.734 121.660 119.914 0.020 0.000 2.638 22 V HA 0.720 4.842 4.120 0.002 0.000 0.306 22 V C -0.277 176.123 176.094 0.509 0.000 1.052 22 V CA -0.817 61.631 62.300 0.246 0.000 0.885 22 V CB 1.738 33.626 31.823 0.109 0.000 0.999 22 V HN 0.943 nan 8.190 nan 0.000 0.424 23 A N 3.569 126.684 122.820 0.492 0.000 2.310 23 A HA 0.873 5.195 4.320 0.002 0.000 0.304 23 A C 0.003 177.672 177.584 0.141 0.000 1.231 23 A CA -0.294 51.933 52.037 0.317 0.000 0.799 23 A CB 1.090 20.200 19.000 0.183 0.000 1.162 23 A HN 1.339 nan 8.150 nan 0.000 0.486 24 A N 3.709 126.601 122.820 0.121 0.000 2.294 24 A HA 0.651 4.972 4.320 0.002 0.000 0.316 24 A C -0.303 177.250 177.584 -0.051 0.000 1.359 24 A CA -0.238 51.818 52.037 0.033 0.000 0.956 24 A CB -0.283 18.765 19.000 0.081 0.000 1.155 24 A HN 0.741 nan 8.150 nan 0.000 0.544 25 I N 3.151 123.638 120.570 -0.137 0.000 2.321 25 I HA 0.398 4.569 4.170 0.002 0.000 0.291 25 I C 0.266 176.243 176.117 -0.233 0.000 0.998 25 I CA -0.177 60.982 61.300 -0.236 0.000 1.227 25 I CB 1.156 38.896 38.000 -0.433 0.000 1.368 25 I HN 0.644 nan 8.210 nan 0.000 0.466 26 R N 3.865 124.247 120.500 -0.196 0.000 2.686 26 R HA 0.557 4.898 4.340 0.002 0.000 0.283 26 R C -0.928 175.264 176.300 -0.180 0.000 0.978 26 R CA -0.715 55.273 56.100 -0.187 0.000 0.897 26 R CB 2.486 32.719 30.300 -0.112 0.000 1.192 26 R HN 0.587 nan 8.270 nan 0.000 0.457 27 S N 0.052 115.617 115.700 -0.225 0.000 2.537 27 S HA 0.192 4.663 4.470 0.002 0.000 0.301 27 S C 0.878 175.444 174.600 -0.057 0.000 1.092 27 S CA -0.642 57.472 58.200 -0.143 0.000 1.048 27 S CB 1.429 64.478 63.200 -0.251 0.000 1.053 27 S HN 0.673 nan 8.310 nan 0.000 0.501 28 S N 2.773 118.473 115.700 -0.001 0.000 2.501 28 S HA 0.491 4.963 4.470 0.002 0.000 0.220 28 S C 0.619 175.248 174.600 0.049 0.000 0.997 28 S CA 0.126 58.336 58.200 0.017 0.000 0.919 28 S CB -0.168 63.043 63.200 0.017 0.000 0.778 28 S HN 1.046 nan 8.310 nan 0.000 0.523 29 A N 0.697 123.569 122.820 0.087 0.000 2.569 29 A HA 0.783 5.104 4.320 0.002 0.000 0.290 29 A C -1.792 175.946 177.584 0.257 0.000 1.136 29 A CA -0.762 51.358 52.037 0.138 0.000 0.710 29 A CB 1.073 20.134 19.000 0.102 0.000 1.303 29 A HN 0.346 nan 8.150 nan 0.000 0.413 30 F N 1.752 121.758 119.950 0.094 0.000 2.577 30 F HA 0.394 4.922 4.527 0.002 0.000 0.344 30 F C -0.739 175.116 175.800 0.091 0.000 1.145 30 F CA -0.888 57.194 58.000 0.136 0.000 0.996 30 F CB 1.388 40.459 39.000 0.118 0.000 1.248 30 F HN 0.500 nan 8.300 nan 0.000 0.447 31 N N 4.652 123.165 118.700 -0.312 0.000 2.415 31 N HA 0.045 4.786 4.740 0.002 0.000 0.250 31 N C 0.780 175.999 175.510 -0.484 0.000 1.127 31 N CA 0.061 52.944 53.050 -0.278 0.000 0.945 31 N CB 1.550 39.910 38.487 -0.213 0.000 1.196 31 N HN 0.557 nan 8.380 nan 0.000 0.499 32 S N 1.839 117.383 115.700 -0.260 0.000 2.442 32 S HA -0.073 4.398 4.470 0.002 0.000 0.236 32 S C 1.452 175.967 174.600 -0.141 0.000 1.007 32 S CA 1.000 59.109 58.200 -0.152 0.000 0.965 32 S CB 0.218 63.478 63.200 0.101 0.000 0.773 32 S HN 0.525 nan 8.310 nan 0.000 0.504 33 K N 1.053 121.368 120.400 -0.141 0.000 2.367 33 K HA 0.147 4.469 4.320 0.002 0.000 0.194 33 K C 1.143 177.641 176.600 -0.170 0.000 1.027 33 K CA -0.022 56.192 56.287 -0.122 0.000 1.075 33 K CB 0.094 32.545 32.500 -0.082 0.000 0.845 33 K HN 0.287 nan 8.250 nan 0.000 0.529 34 G N 1.389 110.047 108.800 -0.235 0.000 2.474 34 G HA2 0.155 4.116 3.960 0.002 0.000 0.233 34 G HA3 0.155 4.116 3.960 0.002 0.000 0.233 34 G C 0.453 175.195 174.900 -0.263 0.000 1.278 34 G CA -0.039 44.905 45.100 -0.259 0.000 0.861 34 G HN 0.213 nan 8.290 nan 0.000 0.567 35 G N -0.464 108.195 108.800 -0.234 0.000 2.630 35 G HA2 0.459 4.420 3.960 0.002 0.000 0.223 35 G HA3 0.459 4.420 3.960 0.002 0.000 0.223 35 G C 0.239 174.983 174.900 -0.260 0.000 1.434 35 G CA -0.265 44.702 45.100 -0.222 0.000 1.057 35 G HN 0.707 nan 8.290 nan 0.000 0.570 36 T N 1.096 115.517 114.554 -0.222 0.000 2.831 36 T HA 0.377 4.728 4.350 0.002 0.000 0.291 36 T C -0.049 174.505 174.700 -0.243 0.000 0.981 36 T CA 0.619 62.584 62.100 -0.224 0.000 1.174 36 T CB 0.229 68.992 68.868 -0.175 0.000 0.929 36 T HN 0.372 nan 8.240 nan 0.000 0.532 37 T N 3.722 118.107 114.554 -0.282 0.000 2.807 37 T HA 0.565 4.916 4.350 0.002 0.000 0.279 37 T C -0.305 174.231 174.700 -0.274 0.000 0.993 37 T CA -0.598 61.319 62.100 -0.306 0.000 0.970 37 T CB 1.385 69.992 68.868 -0.435 0.000 0.950 37 T HN 0.320 nan 8.240 nan 0.000 0.441 38 V N 3.456 123.194 119.914 -0.294 0.000 2.769 38 V HA 0.669 4.790 4.120 0.002 0.000 0.312 38 V C -1.224 174.634 176.094 -0.392 0.000 1.061 38 V CA -0.886 61.258 62.300 -0.260 0.000 0.931 38 V CB 1.831 33.591 31.823 -0.105 0.000 1.010 38 V HN 0.840 nan 8.190 nan 0.000 0.433 39 F N 2.575 122.527 119.950 0.004 0.000 2.539 39 F HA 0.573 5.101 4.527 0.002 0.000 0.318 39 F C 0.162 175.998 175.800 0.060 0.000 1.135 39 F CA -0.604 57.414 58.000 0.030 0.000 0.915 39 F CB 1.996 40.991 39.000 -0.007 0.000 1.176 39 F HN 0.346 nan 8.300 nan 0.000 0.440 40 N N 2.667 121.496 118.700 0.216 0.000 2.314 40 N HA 0.407 5.148 4.740 0.002 0.000 0.294 40 N C -1.521 174.044 175.510 0.091 0.000 1.029 40 N CA -0.533 52.658 53.050 0.235 0.000 0.845 40 N CB 1.822 40.450 38.487 0.236 0.000 1.321 40 N HN 0.291 nan 8.380 nan 0.000 0.481 41 F N 2.019 121.960 119.950 -0.016 0.000 2.385 41 F HA 0.454 4.982 4.527 0.002 0.000 0.360 41 F C 0.364 176.173 175.800 0.015 0.000 1.122 41 F CA -0.511 57.439 58.000 -0.084 0.000 1.090 41 F CB 0.730 39.598 39.000 -0.221 0.000 1.150 41 F HN 0.108 nan 8.300 nan 0.000 0.472 42 L N 2.912 124.206 121.223 0.118 0.000 2.334 42 L HA 0.579 4.920 4.340 0.002 0.000 0.273 42 L C 0.285 177.230 176.870 0.125 0.000 1.013 42 L CA -0.924 53.985 54.840 0.115 0.000 0.816 42 L CB 1.921 44.016 42.059 0.060 0.000 1.278 42 L HN 0.592 nan 8.230 nan 0.000 0.431 43 S N 0.718 116.491 115.700 0.122 0.000 2.645 43 S HA 0.426 4.897 4.470 0.002 0.000 0.266 43 S C 1.060 175.708 174.600 0.080 0.000 1.258 43 S CA -0.110 58.160 58.200 0.116 0.000 0.990 43 S CB 1.535 64.801 63.200 0.109 0.000 0.967 43 S HN 0.705 nan 8.310 nan 0.000 0.556 44 A N 0.813 123.677 122.820 0.073 0.000 1.972 44 A HA 0.151 4.472 4.320 0.002 0.000 0.219 44 A C 1.997 179.606 177.584 0.042 0.000 1.169 44 A CA 1.434 53.504 52.037 0.054 0.000 0.635 44 A CB -1.596 17.436 19.000 0.052 0.000 0.810 44 A HN 1.169 nan 8.150 nan 0.000 0.446 45 G N -1.416 107.410 108.800 0.043 0.000 2.956 45 G HA2 0.250 4.211 3.960 0.002 0.000 0.207 45 G HA3 0.250 4.211 3.960 0.002 0.000 0.207 45 G C 0.341 175.256 174.900 0.024 0.000 1.162 45 G CA 0.550 45.668 45.100 0.030 0.000 0.796 45 G HN 0.629 nan 8.290 nan 0.000 0.527 46 E N -0.863 119.356 120.200 0.032 0.000 3.070 46 E HA -0.157 4.195 4.350 0.002 0.000 0.285 46 E C -0.414 176.198 176.600 0.019 0.000 0.972 46 E CA 0.124 56.539 56.400 0.024 0.000 0.915 46 E CB -1.339 28.366 29.700 0.009 0.000 1.466 46 E HN 0.427 nan 8.360 nan 0.000 0.432 47 N N 0.639 119.359 118.700 0.035 0.000 2.529 47 N HA 0.237 4.978 4.740 0.002 0.000 0.278 47 N C 0.199 175.749 175.510 0.067 0.000 1.146 47 N CA 0.000 53.068 53.050 0.029 0.000 0.980 47 N CB 0.616 39.130 38.487 0.046 0.000 1.124 47 N HN 0.120 nan 8.380 nan 0.000 0.458 48 I N 3.620 124.221 120.570 0.052 0.000 2.260 48 I HA 0.027 4.198 4.170 0.002 0.000 0.297 48 I C 1.643 177.881 176.117 0.201 0.000 1.143 48 I CA -0.182 61.195 61.300 0.128 0.000 1.271 48 I CB 0.238 38.305 38.000 0.111 0.000 1.461 48 I HN 0.360 nan 8.210 nan 0.000 0.530 49 L N 5.249 126.614 121.223 0.238 0.000 1.976 49 L HA -0.055 4.286 4.340 0.002 0.000 0.209 49 L C 0.665 177.735 176.870 0.332 0.000 1.071 49 L CA 1.337 56.363 54.840 0.311 0.000 0.746 49 L CB -0.256 42.024 42.059 0.367 0.000 0.890 49 L HN 0.443 nan 8.230 nan 0.000 0.432 50 L N -0.643 120.699 121.223 0.197 0.000 2.356 50 L HA 0.419 4.760 4.340 0.002 0.000 0.277 50 L C -0.858 176.117 176.870 0.175 0.000 0.996 50 L CA -0.369 54.484 54.840 0.023 0.000 0.822 50 L CB 1.244 42.970 42.059 -0.555 0.000 1.256 50 L HN 0.023 nan 8.230 nan 0.000 0.413 51 H N 5.045 124.143 119.070 0.047 0.000 2.505 51 H HA 0.695 5.252 4.556 0.002 0.000 0.338 51 H C -1.392 173.885 175.328 -0.084 0.000 1.057 51 H CA -0.538 55.563 56.048 0.087 0.000 1.202 51 H CB 1.158 31.061 29.762 0.236 0.000 1.466 51 H HN 0.606 nan 8.280 nan 0.000 0.499 52 I N 4.360 124.630 120.570 -0.500 0.000 2.439 52 I HA 0.181 4.353 4.170 0.002 0.000 0.283 52 I C -0.495 175.267 176.117 -0.592 0.000 1.023 52 I CA -0.530 60.421 61.300 -0.582 0.000 1.100 52 I CB 1.657 39.511 38.000 -0.244 0.000 1.238 52 I HN 0.485 nan 8.210 nan 0.000 0.445 53 S N 7.704 123.003 115.700 -0.669 0.000 2.520 53 S HA 0.596 5.068 4.470 0.002 0.000 0.324 53 S C -0.482 173.955 174.600 -0.272 0.000 1.069 53 S CA -0.485 57.447 58.200 -0.446 0.000 1.121 53 S CB 0.289 63.240 63.200 -0.416 0.000 0.971 53 S HN 0.438 nan 8.310 nan 0.000 0.463 54 I N 5.619 126.085 120.570 -0.174 0.000 2.312 54 I HA 0.392 4.563 4.170 0.002 0.000 0.291 54 I C 0.372 176.379 176.117 -0.183 0.000 1.031 54 I CA -0.236 61.011 61.300 -0.088 0.000 1.293 54 I CB 0.771 38.765 38.000 -0.011 0.000 1.403 54 I HN 0.449 nan 8.210 nan 0.000 0.484 55 R N 7.067 127.456 120.500 -0.184 0.000 2.363 55 R HA 0.289 4.630 4.340 0.002 0.000 0.297 55 R C -2.159 173.876 176.300 -0.442 0.000 1.208 55 R CA -1.462 54.480 56.100 -0.262 0.000 1.121 55 R CB 1.020 31.213 30.300 -0.179 0.000 1.124 55 R HN 0.321 nan 8.270 nan 0.000 0.561 56 P HA -0.171 nan 4.420 nan 0.000 0.216 56 P C 1.432 178.430 177.300 -0.503 0.000 1.150 56 P CA 1.278 63.740 63.100 -1.063 0.000 0.837 56 P CB 0.334 31.571 31.700 -0.771 0.000 0.786 57 G N 0.235 108.849 108.800 -0.310 0.000 2.545 57 G HA2 -0.305 3.657 3.960 0.002 0.000 0.217 57 G HA3 -0.305 3.657 3.960 0.002 0.000 0.217 57 G C 1.471 176.294 174.900 -0.128 0.000 1.218 57 G CA 0.622 45.615 45.100 -0.177 0.000 0.787 57 G HN 0.302 nan 8.290 nan 0.000 0.571 58 E N 0.735 120.861 120.200 -0.124 0.000 2.526 58 E HA -0.100 4.251 4.350 0.002 0.000 0.198 58 E C 0.826 177.405 176.600 -0.035 0.000 1.091 58 E CA 0.277 56.636 56.400 -0.068 0.000 0.880 58 E CB -0.271 29.391 29.700 -0.064 0.000 0.873 58 E HN 0.343 nan 8.360 nan 0.000 0.527 59 N N 0.029 118.694 118.700 -0.058 0.000 2.714 59 N HA -0.197 4.545 4.740 0.002 0.000 0.252 59 N C -1.248 174.344 175.510 0.137 0.000 1.014 59 N CA 1.038 54.134 53.050 0.076 0.000 0.735 59 N CB -1.439 37.117 38.487 0.116 0.000 0.924 59 N HN 0.148 nan 8.380 nan 0.000 0.540 60 V N -2.468 117.496 119.914 0.082 0.000 3.147 60 V HA 0.762 4.883 4.120 0.002 0.000 0.306 60 V C -0.013 176.128 176.094 0.078 0.000 1.209 60 V CA -1.151 61.208 62.300 0.098 0.000 1.023 60 V CB 2.207 34.059 31.823 0.047 0.000 1.059 60 V HN 0.061 nan 8.190 nan 0.000 0.435 61 I N 2.143 122.763 120.570 0.083 0.000 2.439 61 I HA 0.568 4.739 4.170 0.002 0.000 0.285 61 I C -0.730 175.354 176.117 -0.056 0.000 1.021 61 I CA -0.891 60.404 61.300 -0.009 0.000 1.091 61 I CB 2.043 40.062 38.000 0.031 0.000 1.242 61 I HN 0.472 nan 8.210 nan 0.000 0.439 62 V N 6.709 126.497 119.914 -0.209 0.000 2.472 62 V HA 0.436 4.557 4.120 0.002 0.000 0.290 62 V C -0.590 175.285 176.094 -0.364 0.000 1.037 62 V CA -0.393 61.821 62.300 -0.145 0.000 0.908 62 V CB 1.575 33.322 31.823 -0.128 0.000 0.985 62 V HN 0.357 nan 8.190 nan 0.000 0.454 63 F N 3.978 123.914 119.950 -0.023 0.000 2.482 63 F HA 0.635 5.163 4.527 0.002 0.000 0.331 63 F C 0.367 176.150 175.800 -0.028 0.000 1.115 63 F CA -0.314 57.599 58.000 -0.146 0.000 0.955 63 F CB 1.694 40.560 39.000 -0.223 0.000 1.136 63 F HN 0.452 nan 8.300 nan 0.000 0.452 64 N N 0.214 119.000 118.700 0.144 0.000 3.243 64 N HA 0.591 5.333 4.740 0.002 0.000 0.280 64 N C -1.720 174.083 175.510 0.488 0.000 1.545 64 N CA -0.527 52.761 53.050 0.397 0.000 0.854 64 N CB 2.377 41.097 38.487 0.389 0.000 1.612 64 N HN 0.475 nan 8.380 nan 0.000 0.577 65 S N -0.660 115.385 115.700 0.575 0.000 2.579 65 S HA 0.818 5.289 4.470 0.002 0.000 0.272 65 S C -1.288 173.482 174.600 0.283 0.000 1.141 65 S CA -0.817 57.650 58.200 0.445 0.000 0.843 65 S CB 2.557 66.016 63.200 0.432 0.000 1.122 65 S HN 0.729 nan 8.310 nan 0.000 0.468 66 R N 0.212 120.750 120.500 0.065 0.000 2.728 66 R HA 0.552 4.893 4.340 0.002 0.000 0.274 66 R C -1.933 174.288 176.300 -0.132 0.000 1.032 66 R CA -1.014 54.993 56.100 -0.155 0.000 0.866 66 R CB 0.347 30.261 30.300 -0.643 0.000 1.263 66 R HN 0.458 nan 8.270 nan 0.000 0.475 67 L N 1.939 123.081 121.223 -0.135 0.000 2.421 67 L HA 0.322 4.663 4.340 0.002 0.000 0.263 67 L C 1.776 178.564 176.870 -0.136 0.000 1.122 67 L CA -0.634 54.153 54.840 -0.088 0.000 0.804 67 L CB 1.048 43.073 42.059 -0.057 0.000 1.150 67 L HN 0.848 nan 8.230 nan 0.000 0.457 68 K N 1.844 122.192 120.400 -0.087 0.000 2.000 68 K HA -0.209 4.112 4.320 0.002 0.000 0.218 68 K C 0.715 177.247 176.600 -0.114 0.000 1.053 68 K CA 2.233 58.465 56.287 -0.090 0.000 0.946 68 K CB -0.087 32.384 32.500 -0.047 0.000 0.723 68 K HN 0.796 nan 8.250 nan 0.000 0.446 69 N N 0.234 118.882 118.700 -0.087 0.000 3.303 69 N HA 0.198 4.939 4.740 0.002 0.000 0.304 69 N C -0.490 174.957 175.510 -0.105 0.000 1.302 69 N CA -0.065 52.934 53.050 -0.084 0.000 1.213 69 N CB 1.006 39.462 38.487 -0.053 0.000 1.481 69 N HN 0.296 nan 8.380 nan 0.000 0.546 70 G N -1.503 107.197 108.800 -0.167 0.000 2.682 70 G HA2 0.752 4.714 3.960 0.002 0.000 0.290 70 G HA3 0.752 4.714 3.960 0.002 0.000 0.290 70 G C -1.549 173.178 174.900 -0.288 0.000 1.425 70 G CA -0.688 44.300 45.100 -0.186 0.000 0.807 70 G HN 0.498 nan 8.290 nan 0.000 0.482 71 A N -0.772 121.917 122.820 -0.218 0.000 2.269 71 A HA 0.744 5.065 4.320 0.002 0.000 0.319 71 A C -0.942 176.506 177.584 -0.227 0.000 1.110 71 A CA -0.679 51.231 52.037 -0.212 0.000 0.847 71 A CB 0.530 19.503 19.000 -0.044 0.000 1.161 71 A HN 0.618 nan 8.150 nan 0.000 0.497 72 W N 0.526 121.829 121.300 0.005 0.000 2.238 72 W HA 0.464 5.125 4.660 0.002 0.000 0.321 72 W C 1.028 177.577 176.519 0.051 0.000 1.293 72 W CA 0.631 57.988 57.345 0.020 0.000 1.204 72 W CB 0.688 30.155 29.460 0.011 0.000 1.167 72 W HN 0.947 nan 8.180 nan 0.000 0.553 73 G N 3.195 112.197 108.800 0.336 0.000 2.516 73 G HA2 0.399 4.360 3.960 0.002 0.000 0.276 73 G HA3 0.399 4.360 3.960 0.002 0.000 0.276 73 G C -2.275 172.771 174.900 0.243 0.000 1.390 73 G CA -1.178 44.065 45.100 0.237 0.000 1.050 73 G HN 0.279 nan 8.290 nan 0.000 0.519 74 P HA 0.136 nan 4.420 nan 0.000 0.268 74 P C -0.529 176.895 177.300 0.206 0.000 1.205 74 P CA 0.179 63.380 63.100 0.168 0.000 0.771 74 P CB 1.043 32.822 31.700 0.131 0.000 0.858 75 E N 1.657 121.961 120.200 0.174 0.000 2.301 75 E HA 0.215 4.566 4.350 0.002 0.000 0.275 75 E C -0.245 176.483 176.600 0.214 0.000 1.030 75 E CA -0.412 56.102 56.400 0.190 0.000 0.852 75 E CB 0.956 30.726 29.700 0.116 0.000 1.060 75 E HN 0.434 nan 8.360 nan 0.000 0.401 76 E N 2.734 123.112 120.200 0.297 0.000 2.141 76 E HA 0.200 4.551 4.350 0.002 0.000 0.259 76 E C -0.678 176.130 176.600 0.346 0.000 0.883 76 E CA -0.486 56.099 56.400 0.309 0.000 0.744 76 E CB 1.118 31.063 29.700 0.410 0.000 1.150 76 E HN 0.365 nan 8.360 nan 0.000 0.420 77 R N 2.962 123.613 120.500 0.252 0.000 2.803 77 R HA 0.761 5.102 4.340 0.002 0.000 0.276 77 R C -0.321 176.111 176.300 0.220 0.000 0.978 77 R CA -0.855 55.394 56.100 0.250 0.000 0.939 77 R CB 1.336 31.726 30.300 0.150 0.000 1.179 77 R HN 0.426 nan 8.270 nan 0.000 0.472 78 I N -2.346 118.370 120.570 0.243 0.000 2.969 78 I HA 0.603 4.774 4.170 0.002 0.000 0.307 78 I C -2.652 173.553 176.117 0.147 0.000 1.149 78 I CA -3.259 58.155 61.300 0.190 0.000 1.008 78 I CB 2.705 40.845 38.000 0.234 0.000 1.232 78 I HN 0.494 nan 8.210 nan 0.000 0.435 79 P HA -0.064 nan 4.420 nan 0.000 0.268 79 P C -0.343 177.010 177.300 0.087 0.000 1.205 79 P CA 0.273 63.431 63.100 0.096 0.000 0.771 79 P CB 0.688 32.427 31.700 0.065 0.000 0.858 80 Y N 4.214 124.517 120.300 0.005 0.000 2.263 80 Y HA 0.049 4.601 4.550 0.002 0.000 0.292 80 Y C 1.236 177.138 175.900 0.003 0.000 1.130 80 Y CA 0.954 59.056 58.100 0.003 0.000 1.179 80 Y CB -0.661 37.831 38.460 0.052 0.000 0.998 80 Y HN 0.481 nan 8.280 nan 0.000 0.532 81 A N 1.307 124.067 122.820 -0.100 0.000 2.555 81 A HA 0.016 4.338 4.320 0.002 0.000 0.233 81 A C 0.672 178.133 177.584 -0.205 0.000 1.060 81 A CA 0.563 52.497 52.037 -0.172 0.000 0.759 81 A CB -0.452 18.542 19.000 -0.009 0.000 0.995 81 A HN 0.609 nan 8.150 nan 0.000 0.506 82 E N -0.090 120.010 120.200 -0.167 0.000 2.389 82 E HA -0.204 4.147 4.350 0.002 0.000 0.243 82 E C 0.226 176.796 176.600 -0.050 0.000 1.154 82 E CA 0.883 57.239 56.400 -0.073 0.000 0.723 82 E CB -0.684 28.959 29.700 -0.095 0.000 1.261 82 E HN 0.657 nan 8.360 nan 0.000 0.390 83 K N -0.968 119.258 120.400 -0.290 0.000 2.380 83 K HA 0.195 4.517 4.320 0.002 0.000 0.200 83 K C 0.516 176.688 176.600 -0.714 0.000 1.201 83 K CA 0.741 56.658 56.287 -0.616 0.000 0.916 83 K CB 0.428 32.089 32.500 -1.398 0.000 1.187 83 K HN 0.017 nan 8.250 nan 0.000 0.498 84 F N 1.437 121.265 119.950 -0.202 0.000 2.422 84 F HA 0.446 4.974 4.527 0.002 0.000 0.333 84 F C 0.722 176.254 175.800 -0.447 0.000 1.095 84 F CA -0.958 56.883 58.000 -0.265 0.000 1.038 84 F CB 1.395 40.337 39.000 -0.096 0.000 1.156 84 F HN -0.320 nan 8.300 nan 0.000 0.483 85 R N 4.672 124.960 120.500 -0.353 0.000 2.287 85 R HA 0.372 4.713 4.340 0.002 0.000 0.316 85 R C -2.814 173.335 176.300 -0.252 0.000 1.050 85 R CA -1.868 53.998 56.100 -0.390 0.000 0.983 85 R CB 0.932 30.912 30.300 -0.533 0.000 1.140 85 R HN 0.319 nan 8.270 nan 0.000 0.528 86 P HA 0.160 nan 4.420 nan 0.000 0.274 86 P C -2.166 175.086 177.300 -0.080 0.000 1.256 86 P CA -0.982 61.986 63.100 -0.221 0.000 0.795 86 P CB 0.718 32.223 31.700 -0.325 0.000 1.038 87 P HA 0.080 nan 4.420 nan 0.000 0.255 87 P C -0.204 177.125 177.300 0.048 0.000 1.248 87 P CA 0.617 63.749 63.100 0.053 0.000 0.807 87 P CB 0.140 31.877 31.700 0.062 0.000 1.150 88 N N 2.020 120.712 118.700 -0.014 0.000 2.990 88 N HA 0.209 4.950 4.740 0.002 0.000 0.288 88 N C -2.512 172.942 175.510 -0.094 0.000 1.624 88 N CA -1.537 51.488 53.050 -0.042 0.000 0.961 88 N CB 0.759 39.221 38.487 -0.042 0.000 1.259 88 N HN 0.241 nan 8.380 nan 0.000 0.489 89 P HA 0.032 nan 4.420 nan 0.000 0.272 89 P C -0.342 176.829 177.300 -0.215 0.000 1.223 89 P CA 0.090 63.119 63.100 -0.118 0.000 0.784 89 P CB 1.354 33.039 31.700 -0.024 0.000 0.923 90 S N 1.187 116.837 115.700 -0.084 0.000 2.704 90 S HA 0.824 5.295 4.470 0.002 0.000 0.296 90 S C -0.728 173.874 174.600 0.003 0.000 1.138 90 S CA -0.830 57.299 58.200 -0.118 0.000 0.875 90 S CB 1.317 64.454 63.200 -0.106 0.000 1.151 90 S HN 0.370 nan 8.310 nan 0.000 0.500 91 I N 0.974 121.485 120.570 -0.097 0.000 2.627 91 I HA 0.300 4.472 4.170 0.002 0.000 0.288 91 I C -1.236 174.779 176.117 -0.171 0.000 1.202 91 I CA -0.330 60.901 61.300 -0.115 0.000 1.050 91 I CB 2.582 40.528 38.000 -0.090 0.000 1.264 91 I HN 0.679 nan 8.210 nan 0.000 0.429 92 T N 5.353 119.794 114.554 -0.187 0.000 2.779 92 T HA 0.592 4.943 4.350 0.002 0.000 0.280 92 T C -0.343 174.281 174.700 -0.128 0.000 0.987 92 T CA -0.529 61.500 62.100 -0.118 0.000 0.966 92 T CB 2.061 70.873 68.868 -0.093 0.000 0.933 92 T HN 0.158 nan 8.240 nan 0.000 0.442 93 V N 4.850 124.743 119.914 -0.035 0.000 2.495 93 V HA 0.595 4.717 4.120 0.002 0.000 0.298 93 V C -0.373 175.811 176.094 0.150 0.000 1.031 93 V CA -0.805 61.476 62.300 -0.032 0.000 0.871 93 V CB 1.594 33.311 31.823 -0.176 0.000 0.988 93 V HN 0.805 nan 8.190 nan 0.000 0.432 94 I N 3.051 123.682 120.570 0.102 0.000 2.533 94 I HA 0.373 4.545 4.170 0.002 0.000 0.290 94 I C -0.926 175.178 176.117 -0.022 0.000 1.056 94 I CA -0.489 60.813 61.300 0.005 0.000 1.057 94 I CB 2.292 40.167 38.000 -0.208 0.000 1.240 94 I HN 0.530 nan 8.210 nan 0.000 0.423 95 D N 5.436 125.780 120.400 -0.094 0.000 2.339 95 D HA 0.144 4.785 4.640 0.002 0.000 0.241 95 D C 0.278 176.395 176.300 -0.304 0.000 1.183 95 D CA 0.093 54.010 54.000 -0.138 0.000 0.859 95 D CB 0.680 41.364 40.800 -0.193 0.000 1.067 95 D HN 0.475 nan 8.370 nan 0.000 0.484 96 H N 2.750 121.767 119.070 -0.088 0.000 2.505 96 H HA 0.212 4.770 4.556 0.002 0.000 0.289 96 H C 1.528 176.796 175.328 -0.100 0.000 1.052 96 H CA 0.534 56.545 56.048 -0.062 0.000 1.156 96 H CB 0.949 30.713 29.762 0.003 0.000 1.507 96 H HN 0.755 nan 8.280 nan 0.000 0.548 97 G N 2.061 110.814 108.800 -0.078 0.000 4.365 97 G HA2 -0.395 3.566 3.960 0.002 0.000 0.214 97 G HA3 -0.395 3.566 3.960 0.002 0.000 0.214 97 G C 1.159 175.987 174.900 -0.119 0.000 1.450 97 G CA 0.579 45.626 45.100 -0.088 0.000 0.937 97 G HN 0.503 nan 8.290 nan 0.000 0.625 98 D N 1.391 121.742 120.400 -0.082 0.000 2.327 98 D HA 0.202 4.843 4.640 0.002 0.000 0.205 98 D C 1.285 177.514 176.300 -0.118 0.000 0.989 98 D CA 1.307 55.253 54.000 -0.089 0.000 0.873 98 D CB -0.009 40.755 40.800 -0.060 0.000 0.955 98 D HN 1.035 nan 8.370 nan 0.000 0.515 99 R N -1.404 119.031 120.500 -0.109 0.000 2.734 99 R HA 0.521 4.862 4.340 0.002 0.000 0.271 99 R C -1.554 174.706 176.300 -0.066 0.000 1.021 99 R CA -0.921 55.132 56.100 -0.078 0.000 0.893 99 R CB 0.421 30.766 30.300 0.075 0.000 1.244 99 R HN -0.141 nan 8.270 nan 0.000 0.464 100 F N 0.880 120.932 119.950 0.169 0.000 2.404 100 F HA 0.331 4.859 4.527 0.002 0.000 0.339 100 F C 0.659 176.499 175.800 0.068 0.000 1.105 100 F CA -0.573 57.486 58.000 0.098 0.000 1.087 100 F CB 1.948 40.965 39.000 0.027 0.000 1.143 100 F HN 0.421 nan 8.300 nan 0.000 0.491 101 Q N 3.760 123.689 119.800 0.214 0.000 2.241 101 Q HA 0.627 4.968 4.340 0.002 0.000 0.254 101 Q C -1.404 174.482 176.000 -0.191 0.000 0.917 101 Q CA -0.536 55.190 55.803 -0.128 0.000 0.919 101 Q CB 1.225 30.003 28.738 0.067 0.000 1.237 101 Q HN 0.712 nan 8.270 nan 0.000 0.434 102 I N 4.035 124.383 120.570 -0.370 0.000 2.468 102 I HA 0.440 4.612 4.170 0.002 0.000 0.285 102 I C -0.618 175.192 176.117 -0.512 0.000 1.039 102 I CA -0.713 60.362 61.300 -0.374 0.000 1.074 102 I CB 1.518 39.334 38.000 -0.307 0.000 1.228 102 I HN 0.454 nan 8.210 nan 0.000 0.436 103 R N 5.507 125.712 120.500 -0.491 0.000 2.562 103 R HA 0.633 4.975 4.340 0.002 0.000 0.298 103 R C -0.885 175.079 176.300 -0.560 0.000 0.961 103 R CA -0.571 55.263 56.100 -0.442 0.000 0.881 103 R CB 2.028 32.194 30.300 -0.222 0.000 1.159 103 R HN 0.388 nan 8.270 nan 0.000 0.450 104 F N 0.200 120.078 119.950 -0.120 0.000 2.690 104 F HA 0.263 4.792 4.527 0.003 0.000 0.332 104 F C 1.757 177.434 175.800 -0.206 0.000 1.215 104 F CA -0.521 57.361 58.000 -0.196 0.000 1.086 104 F CB 0.561 39.321 39.000 -0.400 0.000 1.828 104 F HN 0.358 nan 8.300 nan 0.000 0.519 105 D N -1.498 118.853 120.400 -0.082 0.000 2.216 105 D HA 0.009 4.650 4.640 0.002 0.000 0.208 105 D C -0.343 175.810 176.300 -0.244 0.000 0.960 105 D CA 1.182 55.016 54.000 -0.277 0.000 0.861 105 D CB 0.174 40.649 40.800 -0.541 0.000 0.985 105 D HN 0.248 nan 8.370 nan 0.000 0.493 106 Y N -0.035 120.234 120.300 -0.051 0.000 2.549 106 Y HA 0.459 5.010 4.550 0.002 0.000 0.339 106 Y C 1.299 177.181 175.900 -0.029 0.000 1.053 106 Y CA -0.725 57.341 58.100 -0.056 0.000 1.105 106 Y CB 2.183 40.585 38.460 -0.097 0.000 1.258 106 Y HN 0.049 nan 8.280 nan 0.000 0.478 107 G N 0.792 109.688 108.800 0.160 0.000 2.725 107 G HA2 -0.163 3.798 3.960 0.002 0.000 0.220 107 G HA3 -0.163 3.798 3.960 0.002 0.000 0.220 107 G C -0.392 174.552 174.900 0.073 0.000 1.357 107 G CA -0.596 44.557 45.100 0.088 0.000 0.866 107 G HN 0.893 nan 8.290 nan 0.000 0.548 108 T N -1.386 113.206 114.554 0.064 0.000 2.849 108 T HA 0.649 5.000 4.350 0.002 0.000 0.284 108 T C 0.887 175.610 174.700 0.038 0.000 1.004 108 T CA 0.419 62.554 62.100 0.058 0.000 1.021 108 T CB 1.267 70.177 68.868 0.070 0.000 1.013 108 T HN 1.378 nan 8.240 nan 0.000 0.527 109 S N 0.527 116.231 115.700 0.006 0.000 2.585 109 S HA 0.418 4.889 4.470 0.002 0.000 0.273 109 S C -0.101 174.392 174.600 -0.179 0.000 1.339 109 S CA -0.620 57.489 58.200 -0.152 0.000 1.028 109 S CB -0.090 62.951 63.200 -0.265 0.000 0.906 109 S HN 0.539 nan 8.310 nan 0.000 0.528 110 I N 1.746 122.113 120.570 -0.339 0.000 2.441 110 I HA 0.368 4.539 4.170 0.002 0.000 0.295 110 I C -0.987 174.842 176.117 -0.480 0.000 0.994 110 I CA -0.381 60.761 61.300 -0.265 0.000 1.144 110 I CB 0.847 38.695 38.000 -0.253 0.000 1.314 110 I HN 0.487 nan 8.210 nan 0.000 0.445 111 Y N 5.469 125.721 120.300 -0.081 0.000 2.341 111 Y HA 0.465 5.016 4.550 0.002 0.000 0.338 111 Y C -0.865 175.037 175.900 0.004 0.000 0.965 111 Y CA -0.646 57.441 58.100 -0.021 0.000 1.108 111 Y CB 1.406 39.854 38.460 -0.020 0.000 1.180 111 Y HN 0.436 nan 8.280 nan 0.000 0.458 112 Y N 3.940 124.262 120.300 0.036 0.000 2.328 112 Y HA 0.405 4.957 4.550 0.002 0.000 0.333 112 Y C -0.480 175.509 175.900 0.149 0.000 0.958 112 Y CA -1.159 56.974 58.100 0.054 0.000 1.167 112 Y CB 0.715 39.198 38.460 0.039 0.000 1.151 112 Y HN 0.639 nan 8.280 nan 0.000 0.470 113 N N 6.181 124.722 118.700 -0.263 0.000 2.497 113 N HA 0.097 4.839 4.740 0.002 0.000 0.268 113 N C -0.791 174.566 175.510 -0.255 0.000 1.171 113 N CA -0.411 52.521 53.050 -0.197 0.000 0.948 113 N CB 0.785 39.171 38.487 -0.169 0.000 1.069 113 N HN 0.507 nan 8.380 nan 0.000 0.460 114 K N 2.060 122.404 120.400 -0.093 0.000 2.524 114 K HA -0.060 4.262 4.320 0.002 0.000 0.279 114 K C 0.810 177.418 176.600 0.014 0.000 0.993 114 K CA 0.646 56.937 56.287 0.007 0.000 1.030 114 K CB 0.869 33.319 32.500 -0.082 0.000 0.891 114 K HN 0.544 nan 8.250 nan 0.000 0.488 115 R N 1.652 122.229 120.500 0.129 0.000 2.287 115 R HA 0.239 4.580 4.340 0.002 0.000 0.197 115 R C 0.295 176.666 176.300 0.118 0.000 0.900 115 R CA 0.227 56.394 56.100 0.110 0.000 1.052 115 R CB 0.493 30.898 30.300 0.174 0.000 1.117 115 R HN 0.466 nan 8.270 nan 0.000 0.568 116 I N 1.728 122.393 120.570 0.158 0.000 2.410 116 I HA 0.186 4.358 4.170 0.002 0.000 0.286 116 I C -0.193 175.994 176.117 0.117 0.000 1.009 116 I CA -0.838 60.541 61.300 0.130 0.000 1.111 116 I CB 2.004 40.096 38.000 0.152 0.000 1.262 116 I HN -0.294 nan 8.210 nan 0.000 0.443 117 K N 5.938 126.384 120.400 0.076 0.000 2.686 117 K HA 0.180 4.501 4.320 0.002 0.000 0.244 117 K C -0.619 176.023 176.600 0.071 0.000 1.262 117 K CA 0.441 56.763 56.287 0.057 0.000 1.199 117 K CB -0.222 32.299 32.500 0.035 0.000 1.428 117 K HN 0.486 nan 8.250 nan 0.000 0.247 118 E N 0.734 120.997 120.200 0.106 0.000 2.340 118 E HA 0.268 4.619 4.350 0.002 0.000 0.273 118 E C -0.914 175.784 176.600 0.163 0.000 0.891 118 E CA -1.126 55.344 56.400 0.117 0.000 0.757 118 E CB 1.212 30.984 29.700 0.120 0.000 1.231 118 E HN 0.243 nan 8.360 nan 0.000 0.439 119 N N 0.664 119.455 118.700 0.152 0.000 2.503 119 N HA 0.319 5.060 4.740 0.002 0.000 0.267 119 N C -0.682 174.978 175.510 0.251 0.000 1.214 119 N CA -0.122 53.050 53.050 0.204 0.000 0.959 119 N CB 1.194 39.771 38.487 0.151 0.000 1.142 119 N HN 0.511 nan 8.380 nan 0.000 0.455 120 A N 0.179 123.215 122.820 0.359 0.000 2.327 120 A HA 0.598 4.919 4.320 0.002 0.000 0.283 120 A C 0.612 178.338 177.584 0.237 0.000 1.127 120 A CA -0.234 51.994 52.037 0.319 0.000 0.810 120 A CB 0.491 19.749 19.000 0.430 0.000 1.066 120 A HN 0.720 nan 8.150 nan 0.000 0.492 121 A N 1.127 124.032 122.820 0.142 0.000 2.324 121 A HA 0.667 4.988 4.320 0.002 0.000 0.220 121 A C 0.834 178.436 177.584 0.029 0.000 1.209 121 A CA 1.009 53.103 52.037 0.094 0.000 0.918 121 A CB -0.062 18.985 19.000 0.078 0.000 0.959 121 A HN 2.056 nan 8.150 nan 0.000 0.507 122 A N -0.594 122.221 122.820 -0.008 0.000 2.594 122 A HA 0.768 5.089 4.320 0.002 0.000 0.291 122 A C -1.426 176.034 177.584 -0.207 0.000 1.105 122 A CA -0.406 51.574 52.037 -0.095 0.000 0.694 122 A CB 0.869 19.842 19.000 -0.044 0.000 1.291 122 A HN 0.237 nan 8.150 nan 0.000 0.410 123 I N 0.840 121.235 120.570 -0.291 0.000 2.478 123 I HA 0.567 4.738 4.170 0.002 0.000 0.287 123 I C 0.280 176.283 176.117 -0.189 0.000 1.042 123 I CA -0.465 60.575 61.300 -0.432 0.000 1.067 123 I CB 1.883 39.453 38.000 -0.718 0.000 1.233 123 I HN 0.822 nan 8.210 nan 0.000 0.431 124 A N 5.770 128.535 122.820 -0.090 0.000 2.294 124 A HA 0.789 5.110 4.320 0.002 0.000 0.330 124 A C -1.674 175.980 177.584 0.116 0.000 1.133 124 A CA -0.336 51.719 52.037 0.029 0.000 0.836 124 A CB 1.404 20.427 19.000 0.039 0.000 1.190 124 A HN 0.608 nan 8.150 nan 0.000 0.492 125 Y N 2.767 123.022 120.300 -0.076 0.000 2.361 125 Y HA 0.493 5.044 4.550 0.002 0.000 0.328 125 Y C -1.167 174.608 175.900 -0.209 0.000 1.044 125 Y CA -1.999 55.959 58.100 -0.238 0.000 1.085 125 Y CB 1.515 39.901 38.460 -0.124 0.000 1.194 125 Y HN 0.868 nan 8.280 nan 0.000 0.438 126 N N 4.245 122.835 118.700 -0.184 0.000 2.329 126 N HA 0.876 5.618 4.740 0.002 0.000 0.282 126 N C -1.859 173.470 175.510 -0.300 0.000 1.198 126 N CA -0.497 52.393 53.050 -0.267 0.000 0.790 126 N CB 2.372 40.793 38.487 -0.110 0.000 1.579 126 N HN 0.909 nan 8.380 nan 0.000 0.475 127 A N 0.115 122.762 122.820 -0.288 0.000 2.489 127 A HA 0.294 4.616 4.320 0.002 0.000 0.293 127 A C -0.095 177.367 177.584 -0.203 0.000 1.004 127 A CA -0.453 51.437 52.037 -0.246 0.000 0.626 127 A CB 0.739 19.560 19.000 -0.298 0.000 1.345 127 A HN 0.807 nan 8.150 nan 0.000 0.447 128 E N 0.055 120.155 120.200 -0.167 0.000 2.057 128 E HA 0.045 4.396 4.350 0.002 0.000 0.190 128 E C 0.391 176.907 176.600 -0.140 0.000 0.969 128 E CA 1.016 57.335 56.400 -0.134 0.000 0.812 128 E CB 0.002 29.635 29.700 -0.112 0.000 0.777 128 E HN 0.706 nan 8.360 nan 0.000 0.455 129 N N -0.143 118.463 118.700 -0.156 0.000 2.581 129 N HA 0.183 4.924 4.740 0.002 0.000 0.279 129 N C -1.285 174.111 175.510 -0.190 0.000 1.124 129 N CA -0.455 52.504 53.050 -0.152 0.000 0.833 129 N CB 1.936 40.347 38.487 -0.127 0.000 1.338 129 N HN -0.135 nan 8.380 nan 0.000 0.533 130 S N 1.681 117.264 115.700 -0.196 0.000 2.568 130 S HA 0.052 4.523 4.470 0.002 0.000 0.282 130 S C 1.019 175.466 174.600 -0.255 0.000 1.338 130 S CA -0.612 57.459 58.200 -0.215 0.000 1.045 130 S CB 0.679 63.804 63.200 -0.126 0.000 0.873 130 S HN 0.595 nan 8.310 nan 0.000 0.516 131 L N 5.276 126.239 121.223 -0.432 0.000 2.240 131 L HA 0.368 4.709 4.340 0.002 0.000 0.211 131 L C 0.033 176.679 176.870 -0.372 0.000 1.106 131 L CA 1.414 55.878 54.840 -0.626 0.000 0.793 131 L CB -0.272 41.189 42.059 -0.997 0.000 0.927 131 L HN 0.680 nan 8.230 nan 0.000 0.446 132 F N -1.296 118.617 119.950 -0.062 0.000 2.572 132 F HA 0.402 4.931 4.527 0.002 0.000 0.342 132 F C 1.111 176.963 175.800 0.086 0.000 1.064 132 F CA -1.078 56.945 58.000 0.038 0.000 1.008 132 F CB 0.805 39.878 39.000 0.120 0.000 1.303 132 F HN -0.190 nan 8.300 nan 0.000 0.492 133 S N -0.028 115.855 115.700 0.305 0.000 2.593 133 S HA 0.260 4.731 4.470 0.002 0.000 0.269 133 S C -0.380 174.341 174.600 0.201 0.000 1.334 133 S CA -0.670 57.631 58.200 0.169 0.000 1.015 133 S CB 1.455 64.708 63.200 0.088 0.000 0.912 133 S HN 0.536 nan 8.310 nan 0.000 0.541 134 S N 2.579 118.323 115.700 0.073 0.000 2.659 134 S HA 0.589 5.061 4.470 0.002 0.000 0.312 134 S C -2.280 172.151 174.600 -0.283 0.000 1.114 134 S CA -1.349 56.846 58.200 -0.009 0.000 1.063 134 S CB 0.559 63.759 63.200 0.000 0.000 0.996 134 S HN 0.785 nan 8.310 nan 0.000 0.478 135 P HA 0.509 nan 4.420 nan 0.000 0.297 135 P C -0.699 176.552 177.300 -0.081 0.000 1.307 135 P CA -0.572 62.243 63.100 -0.475 0.000 0.773 135 P CB 0.581 31.692 31.700 -0.982 0.000 1.265 136 V N -4.315 115.604 119.914 0.008 0.000 2.769 136 V HA 0.528 4.650 4.120 0.002 0.000 0.312 136 V C 0.107 176.194 176.094 -0.012 0.000 1.058 136 V CA -0.627 61.663 62.300 -0.018 0.000 0.952 136 V CB 0.972 32.737 31.823 -0.098 0.000 1.019 136 V HN 0.466 nan 8.190 nan 0.000 0.445 137 T N 3.019 117.554 114.554 -0.032 0.000 2.794 137 T HA 0.552 4.903 4.350 0.002 0.000 0.296 137 T C -0.255 174.390 174.700 -0.092 0.000 0.949 137 T CA -0.047 62.019 62.100 -0.057 0.000 1.101 137 T CB 0.867 69.712 68.868 -0.038 0.000 0.905 137 T HN 0.712 nan 8.240 nan 0.000 0.516 138 V N 4.606 124.470 119.914 -0.085 0.000 2.443 138 V HA 0.386 4.508 4.120 0.002 0.000 0.293 138 V C -0.382 175.719 176.094 0.012 0.000 1.021 138 V CA -0.993 61.276 62.300 -0.052 0.000 0.848 138 V CB 1.859 33.643 31.823 -0.064 0.000 0.998 138 V HN 0.816 nan 8.190 nan 0.000 0.424 139 D N 3.618 124.019 120.400 0.002 0.000 2.381 139 D HA 0.470 5.111 4.640 0.002 0.000 0.235 139 D C -0.747 175.539 176.300 -0.022 0.000 1.068 139 D CA -0.098 53.881 54.000 -0.035 0.000 0.832 139 D CB 2.692 43.466 40.800 -0.042 0.000 1.101 139 D HN 0.314 nan 8.370 nan 0.000 0.515 140 V N 4.014 123.923 119.914 -0.008 0.000 2.398 140 V HA 0.266 4.387 4.120 0.002 0.000 0.286 140 V C 0.121 176.165 176.094 -0.084 0.000 1.026 140 V CA -0.682 61.687 62.300 0.115 0.000 0.868 140 V CB 1.621 33.616 31.823 0.286 0.000 0.982 140 V HN 0.482 nan 8.190 nan 0.000 0.443 141 H N 2.978 122.139 119.070 0.153 0.000 2.529 141 H HA 0.353 4.910 4.556 0.002 0.000 0.348 141 H C 0.969 176.312 175.328 0.027 0.000 1.152 141 H CA -0.167 55.925 56.048 0.074 0.000 1.202 141 H CB 2.402 32.189 29.762 0.042 0.000 1.562 141 H HN 0.735 nan 8.280 nan 0.000 0.515 142 G N 1.955 110.828 108.800 0.122 0.000 2.511 142 G HA2 0.135 4.097 3.960 0.002 0.000 0.217 142 G HA3 0.135 4.097 3.960 0.002 0.000 0.217 142 G C 0.375 175.279 174.900 0.007 0.000 1.133 142 G CA 0.373 45.495 45.100 0.037 0.000 0.792 142 G HN 0.523 nan 8.290 nan 0.000 0.539 143 L N -3.386 117.864 121.223 0.045 0.000 2.653 143 L HA 0.611 4.952 4.340 0.002 0.000 0.257 143 L C -0.818 176.047 176.870 -0.008 0.000 0.969 143 L CA -1.519 53.321 54.840 0.000 0.000 0.869 143 L CB 1.282 43.340 42.059 -0.003 0.000 1.439 143 L HN -0.141 nan 8.230 nan 0.000 0.414 144 L N 3.554 124.745 121.223 -0.054 0.000 2.615 144 L HA 0.267 4.608 4.340 0.002 0.000 0.284 144 L C -1.916 174.893 176.870 -0.102 0.000 1.237 144 L CA 0.132 54.908 54.840 -0.107 0.000 0.905 144 L CB -0.107 41.911 42.059 -0.068 0.000 1.149 144 L HN 0.605 nan 8.230 nan 0.000 0.499 145 P HA 0.392 nan 4.420 nan 0.000 0.281 145 P C -2.718 174.544 177.300 -0.064 0.000 1.264 145 P CA -1.768 61.274 63.100 -0.097 0.000 0.824 145 P CB 0.082 31.697 31.700 -0.142 0.000 1.092 146 P HA 0.116 nan 4.420 nan 0.000 0.264 146 P C -0.476 176.809 177.300 -0.025 0.000 1.183 146 P CA 0.545 63.634 63.100 -0.019 0.000 0.763 146 P CB 0.212 31.909 31.700 -0.005 0.000 0.807 147 L N 5.378 126.587 121.223 -0.023 0.000 2.307 147 L HA 0.437 4.778 4.340 0.002 0.000 0.282 147 L C -1.538 175.324 176.870 -0.014 0.000 1.051 147 L CA -2.047 52.779 54.840 -0.023 0.000 0.804 147 L CB 0.624 42.669 42.059 -0.023 0.000 1.197 147 L HN 0.313 nan 8.230 nan 0.000 0.431 148 P HA 0.166 nan 4.420 nan 0.000 0.271 148 P C -2.031 175.265 177.300 -0.007 0.000 1.216 148 P CA -1.159 61.937 63.100 -0.007 0.000 0.776 148 P CB 0.336 32.032 31.700 -0.006 0.000 0.881 149 P HA -0.122 nan 4.420 nan 0.000 0.218 149 P C -0.404 176.895 177.300 -0.003 0.000 1.146 149 P CA 1.519 64.617 63.100 -0.004 0.000 0.820 149 P CB 0.199 31.897 31.700 -0.002 0.000 0.778 150 A N 0.000 122.818 122.820 -0.003 0.000 2.254 150 A HA 0.000 4.321 4.320 0.002 0.000 0.244 150 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 150 A CB 0.000 19.000 19.000 -0.001 0.000 0.831 150 A HN 0.000 nan 8.150 nan 0.000 0.486