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 2rmb_1_O DATA FIRST_RESID 1 DATA SEQUENCE MVNPTVFFDI AVDGEPLGRV SFELFADKVP KTAENFRALS TGEKGFGYKG DATA SEQUENCE SCFHRIIPGF MCQGGDFTRH NGTGGKSIYG EKFEDENFIL KHTGPGILSM DATA SEQUENCE ANAGPNTNGS QFFICTAKTE WLDGKHVVFG KVKEGMNIVE AMERFGSRNG DATA SEQUENCE KTSKKITIAD CGQLE 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 0.000 176.316 176.300 0.026 0.000 1.140 1 M CA 0.000 55.313 55.300 0.021 0.000 0.988 1 M CB 0.000 32.614 32.600 0.022 0.000 1.302 2 V N 2.317 122.247 119.914 0.028 0.000 2.547 2 V HA 0.216 nan 4.120 nan 0.000 0.299 2 V C -1.322 174.795 176.094 0.039 0.000 1.040 2 V CA -0.577 61.742 62.300 0.031 0.000 0.913 2 V CB 1.289 33.127 31.823 0.025 0.000 0.992 2 V HN 0.007 8.213 8.190 0.026 0.000 0.449 3 N N 5.197 123.927 118.700 0.049 0.000 2.442 3 N HA 0.299 nan 4.740 nan 0.000 0.265 3 N C -1.901 173.630 175.510 0.035 0.000 1.138 3 N CA -2.072 51.010 53.050 0.053 0.000 0.956 3 N CB 0.498 39.034 38.487 0.081 0.000 1.067 3 N HN 0.231 8.641 8.380 0.050 0.000 0.474 4 P HA -0.023 nan 4.420 nan 0.000 0.270 4 P C -1.274 176.042 177.300 0.027 0.000 1.223 4 P CA -0.392 62.729 63.100 0.035 0.000 0.785 4 P CB 0.809 32.537 31.700 0.046 0.000 0.923 5 T N 0.747 115.329 114.554 0.047 0.000 2.812 5 T HA 0.527 nan 4.350 nan 0.000 0.282 5 T C -1.174 173.592 174.700 0.110 0.000 0.990 5 T CA -0.395 61.739 62.100 0.056 0.000 0.960 5 T CB 1.875 70.769 68.868 0.043 0.000 0.948 5 T HN -0.171 7.985 8.240 0.054 0.116 0.438 6 V N 0.398 120.398 119.914 0.144 0.000 2.815 6 V HA 1.186 nan 4.120 nan 0.000 0.314 6 V C -2.057 174.157 176.094 0.199 0.000 1.064 6 V CA -3.632 58.769 62.300 0.167 0.000 0.952 6 V CB 2.267 34.192 31.823 0.170 0.000 1.020 6 V HN 0.554 8.829 8.190 0.141 0.000 0.439 7 F N -1.401 118.634 119.950 0.141 0.000 2.561 7 F HA 1.020 nan 4.527 nan 0.000 0.321 7 F C -2.352 173.673 175.800 0.374 0.000 1.065 7 F CA -3.493 54.574 58.000 0.111 0.000 0.934 7 F CB 3.445 42.482 39.000 0.062 0.000 1.215 7 F HN 0.551 8.766 8.300 -0.141 0.000 0.471 8 F N -0.593 119.458 119.950 0.169 0.000 2.529 8 F HA 0.466 nan 4.527 nan 0.000 0.320 8 F C -1.490 174.464 175.800 0.257 0.000 1.118 8 F CA -3.063 55.034 58.000 0.162 0.000 0.915 8 F CB 2.900 42.089 39.000 0.315 0.000 1.161 8 F HN 0.605 9.121 8.300 0.361 0.000 0.445 9 D N 4.255 124.900 120.400 0.407 0.000 2.317 9 D HA 0.532 nan 4.640 nan 0.000 0.234 9 D C -1.134 175.291 176.300 0.209 0.000 1.112 9 D CA 0.018 54.194 54.000 0.293 0.000 0.840 9 D CB 1.607 42.565 40.800 0.265 0.000 1.078 9 D HN 0.733 9.187 8.370 0.324 0.111 0.486 10 I N 3.100 123.781 120.570 0.185 0.000 2.499 10 I HA 0.613 nan 4.170 nan 0.000 0.296 10 I C -1.717 174.454 176.117 0.090 0.000 0.992 10 I CA -2.036 59.356 61.300 0.154 0.000 1.297 10 I CB 0.834 38.917 38.000 0.138 0.000 1.410 10 I HN 0.710 9.024 8.210 0.173 0.000 0.507 11 A N 5.253 128.110 122.820 0.062 0.000 2.449 11 A HA 0.740 nan 4.320 nan 0.000 0.302 11 A C -2.202 175.359 177.584 -0.039 0.000 1.048 11 A CA -1.410 50.638 52.037 0.017 0.000 0.708 11 A CB 3.473 22.486 19.000 0.022 0.000 1.274 11 A HN 0.625 8.824 8.150 0.082 0.000 0.410 12 V N 1.707 121.562 119.914 -0.099 0.000 2.334 12 V HA 0.351 nan 4.120 nan 0.000 0.281 12 V C -0.419 175.589 176.094 -0.143 0.000 1.016 12 V CA -1.473 60.691 62.300 -0.227 0.000 0.832 12 V CB 0.359 31.938 31.823 -0.406 0.000 0.999 12 V HN 0.773 8.922 8.190 -0.068 0.000 0.439 13 D N 9.546 129.876 120.400 -0.116 0.000 2.704 13 D HA -0.419 nan 4.640 nan 0.000 0.232 13 D C 0.357 176.635 176.300 -0.038 0.000 1.183 13 D CA 1.521 55.483 54.000 -0.065 0.000 0.647 13 D CB -1.530 39.232 40.800 -0.063 0.000 1.013 13 D HN 0.762 9.054 8.370 -0.130 0.000 0.415 14 G N -4.145 104.638 108.800 -0.027 0.000 2.363 14 G HA2 -0.552 nan 3.960 nan 0.000 0.238 14 G HA3 -0.552 nan 3.960 nan 0.000 0.238 14 G C -0.110 174.786 174.900 -0.007 0.000 1.062 14 G CA 0.095 45.188 45.100 -0.011 0.000 0.629 14 G HN 0.334 8.606 8.290 -0.030 0.000 0.514 15 E N 3.065 123.256 120.200 -0.015 0.000 2.344 15 E HA 0.293 nan 4.350 nan 0.000 0.270 15 E C -1.855 174.746 176.600 0.002 0.000 1.021 15 E CA -2.906 53.491 56.400 -0.004 0.000 0.887 15 E CB -0.279 29.418 29.700 -0.005 0.000 0.997 15 E HN -0.337 7.836 8.360 -0.029 0.170 0.429 16 P HA 0.114 nan 4.420 nan 0.000 0.268 16 P C -1.397 175.922 177.300 0.031 0.000 1.204 16 P CA 0.367 63.483 63.100 0.027 0.000 0.768 16 P CB 0.747 32.466 31.700 0.030 0.000 0.842 17 L N 3.286 124.534 121.223 0.041 0.000 2.467 17 L HA 0.397 nan 4.340 nan 0.000 0.213 17 L C -0.447 176.454 176.870 0.052 0.000 1.053 17 L CA -0.343 54.528 54.840 0.051 0.000 0.847 17 L CB 1.990 44.084 42.059 0.058 0.000 1.075 17 L HN 0.496 8.756 8.230 0.049 0.000 0.479 18 G N -2.883 105.953 108.800 0.059 0.000 2.356 18 G HA2 -0.155 nan 3.960 nan 0.000 0.300 18 G HA3 -0.155 nan 3.960 nan 0.000 0.300 18 G C -3.459 171.487 174.900 0.076 0.000 1.331 18 G CA -0.437 44.694 45.100 0.052 0.000 0.905 18 G HN -0.952 7.379 8.290 0.069 0.000 0.587 19 R N -0.908 119.626 120.500 0.057 0.000 2.589 19 R HA 0.859 nan 4.340 nan 0.000 0.293 19 R C -1.159 175.148 176.300 0.012 0.000 0.963 19 R CA -0.782 55.369 56.100 0.085 0.000 0.905 19 R CB 2.238 32.575 30.300 0.062 0.000 1.144 19 R HN 0.127 8.414 8.270 0.028 0.000 0.459 20 V N 5.711 125.617 119.914 -0.013 0.000 2.540 20 V HA 0.569 nan 4.120 nan 0.000 0.302 20 V C -1.404 174.429 176.094 -0.434 0.000 1.035 20 V CA -1.630 60.512 62.300 -0.262 0.000 0.873 20 V CB 2.044 33.653 31.823 -0.357 0.000 0.992 20 V HN 0.562 8.815 8.190 0.104 0.000 0.428 21 S N 3.838 119.261 115.700 -0.463 0.000 2.593 21 S HA 0.974 nan 4.470 nan 0.000 0.297 21 S C -0.978 173.259 174.600 -0.603 0.000 1.112 21 S CA -2.252 55.727 58.200 -0.369 0.000 1.043 21 S CB 2.186 65.309 63.200 -0.129 0.000 1.054 21 S HN 0.741 8.710 8.310 -0.387 0.109 0.516 22 F N -0.291 119.573 119.950 -0.143 0.000 2.547 22 F HA 0.525 nan 4.527 nan 0.000 0.316 22 F C -1.473 174.183 175.800 -0.241 0.000 1.121 22 F CA -1.125 56.723 58.000 -0.254 0.000 0.911 22 F CB 3.756 42.524 39.000 -0.388 0.000 1.179 22 F HN 0.911 9.193 8.300 -0.030 0.000 0.443 23 E N 2.990 123.115 120.200 -0.126 0.000 2.259 23 E HA 0.557 nan 4.350 nan 0.000 0.281 23 E C -1.410 174.908 176.600 -0.471 0.000 1.027 23 E CA -1.248 55.029 56.400 -0.206 0.000 0.838 23 E CB 2.112 31.713 29.700 -0.165 0.000 1.066 23 E HN 0.598 8.870 8.360 -0.147 0.000 0.401 24 L N 5.582 126.602 121.223 -0.338 0.000 2.296 24 L HA 0.391 nan 4.340 nan 0.000 0.286 24 L C -0.049 176.667 176.870 -0.257 0.000 1.023 24 L CA -1.569 53.042 54.840 -0.382 0.000 0.812 24 L CB 1.414 43.411 42.059 -0.105 0.000 1.223 24 L HN 0.447 8.574 8.230 -0.171 0.000 0.421 25 F N 3.875 123.814 119.950 -0.018 0.000 2.659 25 F HA 0.081 nan 4.527 nan 0.000 0.360 25 F C -0.109 175.707 175.800 0.026 0.000 1.218 25 F CA -2.290 55.707 58.000 -0.005 0.000 1.317 25 F CB -2.796 36.187 39.000 -0.028 0.000 1.697 25 F HN 0.962 8.837 8.300 -0.525 0.110 0.637 26 A N 3.574 126.489 122.820 0.158 0.000 2.168 26 A HA -0.242 nan 4.320 nan 0.000 0.215 26 A C 0.583 178.226 177.584 0.097 0.000 1.152 26 A CA 2.327 54.432 52.037 0.113 0.000 0.716 26 A CB -0.768 18.279 19.000 0.079 0.000 0.794 26 A HN 0.068 8.384 8.150 0.129 -0.089 0.465 27 D N -2.966 117.500 120.400 0.110 0.000 2.317 27 D HA -0.167 nan 4.640 nan 0.000 0.211 27 D C 0.938 177.270 176.300 0.055 0.000 0.966 27 D CA 1.506 55.548 54.000 0.070 0.000 0.876 27 D CB -0.020 40.817 40.800 0.063 0.000 0.927 27 D HN -0.289 8.334 8.370 0.148 -0.165 0.519 28 K N -2.323 118.125 120.400 0.081 0.000 2.286 28 K HA 0.210 nan 4.320 nan 0.000 0.203 28 K C 0.863 177.496 176.600 0.056 0.000 1.078 28 K CA 0.349 56.667 56.287 0.050 0.000 0.957 28 K CB 2.401 34.924 32.500 0.039 0.000 1.018 28 K HN -0.470 7.719 8.250 0.138 0.143 0.484 29 V N -5.011 114.959 119.914 0.095 0.000 2.320 29 V HA 0.632 nan 4.120 nan 0.000 0.257 29 V C -2.060 174.083 176.094 0.081 0.000 0.996 29 V CA -3.627 58.720 62.300 0.078 0.000 0.928 29 V CB -0.892 30.992 31.823 0.103 0.000 1.169 29 V HN -0.113 8.160 8.190 0.139 0.000 0.475 30 P HA -0.172 nan 4.420 nan 0.000 0.216 30 P C 1.271 178.597 177.300 0.042 0.000 1.153 30 P CA 3.092 66.221 63.100 0.049 0.000 0.848 30 P CB 0.303 32.020 31.700 0.028 0.000 0.787 31 K N -2.533 117.873 120.400 0.009 0.000 2.148 31 K HA -0.213 nan 4.320 nan 0.000 0.204 31 K C 2.516 179.141 176.600 0.042 0.000 1.050 31 K CA 3.399 59.665 56.287 -0.035 0.000 0.942 31 K CB 0.015 32.396 32.500 -0.198 0.000 0.724 31 K HN -0.165 8.560 8.250 0.004 -0.473 0.446 32 T N 1.821 116.432 114.554 0.095 0.000 2.896 32 T HA -0.102 nan 4.350 nan 0.000 0.263 32 T C 1.601 176.297 174.700 -0.007 0.000 1.050 32 T CA 4.314 66.476 62.100 0.103 0.000 1.140 32 T CB -0.400 68.507 68.868 0.065 0.000 0.877 32 T HN -0.115 8.462 8.240 0.086 -0.286 0.457 33 A N 1.275 124.144 122.820 0.082 0.000 1.930 33 A HA -0.207 nan 4.320 nan 0.000 0.217 33 A C 1.488 179.148 177.584 0.127 0.000 1.175 33 A CA 3.288 55.414 52.037 0.148 0.000 0.627 33 A CB -0.763 18.319 19.000 0.138 0.000 0.815 33 A HN 0.191 8.400 8.150 0.098 0.000 0.443 34 E N -1.437 118.813 120.200 0.084 0.000 2.110 34 E HA -0.361 nan 4.350 nan 0.000 0.193 34 E C 1.955 178.544 176.600 -0.018 0.000 0.988 34 E CA 2.597 59.026 56.400 0.048 0.000 0.804 34 E CB -0.236 29.504 29.700 0.066 0.000 0.745 34 E HN -0.079 8.331 8.360 0.083 0.000 0.458 35 N N -0.261 118.416 118.700 -0.039 0.000 2.084 35 N HA -0.289 nan 4.740 nan 0.000 0.190 35 N C 1.915 177.417 175.510 -0.014 0.000 1.030 35 N CA 3.276 56.227 53.050 -0.165 0.000 0.849 35 N CB 0.020 38.407 38.487 -0.166 0.000 1.012 35 N HN -0.665 7.731 8.380 0.027 0.000 0.423 36 F N 0.812 120.737 119.950 -0.041 0.000 2.146 36 F HA -0.297 nan 4.527 nan 0.000 0.298 36 F C 1.622 177.454 175.800 0.052 0.000 1.096 36 F CA 3.456 61.506 58.000 0.083 0.000 1.275 36 F CB 0.419 39.507 39.000 0.148 0.000 1.008 36 F HN -0.560 7.861 8.300 0.202 0.000 0.480 37 R N -0.122 120.494 120.500 0.193 0.000 2.082 37 R HA -0.509 nan 4.340 nan 0.000 0.234 37 R C 1.949 178.198 176.300 -0.085 0.000 1.136 37 R CA 3.704 59.846 56.100 0.069 0.000 0.935 37 R CB -0.073 30.266 30.300 0.065 0.000 0.842 37 R HN 0.322 8.732 8.270 0.234 0.000 0.430 38 A N -1.515 121.219 122.820 -0.143 0.000 1.972 38 A HA -0.210 nan 4.320 nan 0.000 0.219 38 A C 2.572 179.934 177.584 -0.370 0.000 1.169 38 A CA 2.894 54.785 52.037 -0.244 0.000 0.635 38 A CB -0.786 18.044 19.000 -0.283 0.000 0.810 38 A HN 0.087 8.172 8.150 -0.109 0.000 0.446 39 L N -3.296 117.669 121.223 -0.431 0.000 2.240 39 L HA -0.300 nan 4.340 nan 0.000 0.211 39 L C 2.212 178.729 176.870 -0.588 0.000 1.106 39 L CA 2.631 57.056 54.840 -0.691 0.000 0.793 39 L CB -0.253 41.194 42.059 -1.019 0.000 0.927 39 L HN -0.121 7.895 8.230 -0.340 0.010 0.446 40 S N 0.067 115.576 115.700 -0.318 0.000 2.436 40 S HA -0.140 nan 4.470 nan 0.000 0.228 40 S C 1.510 176.007 174.600 -0.173 0.000 1.014 40 S CA 3.621 61.750 58.200 -0.119 0.000 0.950 40 S CB -0.010 63.166 63.200 -0.039 0.000 0.784 40 S HN 0.157 8.192 8.310 -0.300 0.096 0.504 41 T N -5.611 108.829 114.554 -0.191 0.000 3.054 41 T HA 0.180 nan 4.350 nan 0.000 0.259 41 T C 1.659 176.236 174.700 -0.205 0.000 1.092 41 T CA 0.210 62.213 62.100 -0.162 0.000 1.121 41 T CB 0.365 69.157 68.868 -0.127 0.000 0.912 41 T HN -0.160 7.877 8.240 -0.200 0.082 0.489 42 G N 3.895 112.515 108.800 -0.301 0.000 2.155 42 G HA2 -0.398 nan 3.960 nan 0.000 0.257 42 G HA3 -0.398 nan 3.960 nan 0.000 0.257 42 G C 0.580 175.278 174.900 -0.335 0.000 0.983 42 G CA 0.492 45.378 45.100 -0.356 0.000 0.676 42 G HN 0.187 8.171 8.290 -0.339 0.103 0.528 43 E N -0.041 119.981 120.200 -0.296 0.000 2.265 43 E HA -0.219 nan 4.350 nan 0.000 0.196 43 E C 0.814 177.237 176.600 -0.295 0.000 0.996 43 E CA 2.037 58.293 56.400 -0.241 0.000 0.832 43 E CB -0.383 29.205 29.700 -0.187 0.000 0.756 43 E HN -0.368 7.778 8.360 -0.286 0.042 0.491 44 K N -2.885 117.229 120.400 -0.476 0.000 2.437 44 K HA 0.100 nan 4.320 nan 0.000 0.198 44 K C 0.468 176.763 176.600 -0.507 0.000 1.024 44 K CA -1.463 54.507 56.287 -0.529 0.000 1.148 44 K CB -0.499 31.536 32.500 -0.775 0.000 0.860 44 K HN -0.300 7.561 8.250 -0.581 0.041 0.515 45 G N -1.112 107.462 108.800 -0.376 0.000 2.175 45 G HA2 -0.282 nan 3.960 nan 0.000 0.244 45 G HA3 -0.282 nan 3.960 nan 0.000 0.244 45 G C -1.459 173.413 174.900 -0.047 0.000 0.982 45 G CA 0.405 45.415 45.100 -0.150 0.000 0.641 45 G HN 0.046 7.946 8.290 -0.370 0.169 0.527 46 F N -4.987 114.824 119.950 -0.233 0.000 2.693 46 F HA 0.453 nan 4.527 nan 0.000 0.309 46 F C -2.357 173.080 175.800 -0.605 0.000 1.129 46 F CA -2.632 55.152 58.000 -0.359 0.000 0.948 46 F CB 1.602 40.449 39.000 -0.254 0.000 1.315 46 F HN -1.023 6.736 8.300 -0.816 0.051 0.447 47 G N -1.779 106.555 108.800 -0.777 0.000 2.323 47 G HA2 -0.096 nan 3.960 nan 0.000 0.291 47 G HA3 -0.096 nan 3.960 nan 0.000 0.291 47 G C -1.451 172.950 174.900 -0.831 0.000 1.278 47 G CA 0.257 44.787 45.100 -0.950 0.000 0.860 47 G HN -0.523 7.284 8.290 -0.805 0.000 0.504 48 Y N -1.833 118.212 120.300 -0.425 0.000 2.509 48 Y HA -0.223 nan 4.550 nan 0.000 0.293 48 Y C 0.854 176.593 175.900 -0.269 0.000 1.133 48 Y CA 0.600 58.523 58.100 -0.295 0.000 1.283 48 Y CB 0.699 38.950 38.460 -0.347 0.000 1.001 48 Y HN 0.176 8.094 8.280 -0.603 0.000 0.555 49 K N 0.091 120.417 120.400 -0.123 0.000 2.453 49 K HA -0.359 nan 4.320 nan 0.000 0.280 49 K C 0.757 177.331 176.600 -0.043 0.000 1.045 49 K CA 1.935 58.163 56.287 -0.098 0.000 1.059 49 K CB -0.345 32.098 32.500 -0.095 0.000 0.901 49 K HN -0.439 7.668 8.250 -0.182 0.034 0.475 50 G N 6.207 114.992 108.800 -0.024 0.000 2.194 50 G HA2 -0.341 nan 3.960 nan 0.000 0.236 50 G HA3 -0.341 nan 3.960 nan 0.000 0.236 50 G C -0.668 174.268 174.900 0.061 0.000 0.987 50 G CA 0.106 45.216 45.100 0.017 0.000 0.635 50 G HN 0.895 9.155 8.290 -0.051 0.000 0.520 51 S N 0.690 116.434 115.700 0.073 0.000 2.645 51 S HA 0.366 nan 4.470 nan 0.000 0.266 51 S C -0.472 174.161 174.600 0.055 0.000 1.258 51 S CA -0.581 57.705 58.200 0.142 0.000 0.990 51 S CB 2.024 65.337 63.200 0.188 0.000 0.967 51 S HN -0.202 8.068 8.310 0.025 0.055 0.556 52 C N -3.511 115.841 119.300 0.086 0.000 2.595 52 C HA 0.910 nan 4.460 nan 0.000 0.338 52 C C -0.131 174.830 174.990 -0.049 0.000 1.219 52 C CA -3.048 56.014 59.018 0.074 0.000 1.811 52 C CB 3.121 30.941 27.740 0.133 0.000 2.313 52 C HN 0.222 8.555 8.230 0.172 0.000 0.499 53 F N 1.843 121.836 119.950 0.071 0.000 2.405 53 F HA 0.074 nan 4.527 nan 0.000 0.358 53 F C 0.374 176.182 175.800 0.013 0.000 1.151 53 F CA -0.151 57.855 58.000 0.010 0.000 1.161 53 F CB -0.399 38.616 39.000 0.024 0.000 1.245 53 F HN 0.097 8.645 8.300 0.412 0.000 0.545 54 H N 2.456 121.572 119.070 0.075 0.000 2.529 54 H HA -0.056 nan 4.556 nan 0.000 0.277 54 H C -0.549 174.827 175.328 0.081 0.000 0.999 54 H CA 0.722 56.813 56.048 0.072 0.000 1.256 54 H CB 0.546 30.325 29.762 0.028 0.000 1.402 54 H HN -0.171 8.096 8.280 -0.021 0.000 0.566 55 R N -0.455 119.908 120.500 -0.229 0.000 2.518 55 R HA 0.239 nan 4.340 nan 0.000 0.296 55 R C -2.685 173.585 176.300 -0.050 0.000 1.080 55 R CA -0.349 55.686 56.100 -0.107 0.000 0.922 55 R CB 2.464 32.657 30.300 -0.178 0.000 1.184 55 R HN -0.890 7.165 8.270 -0.283 0.045 0.445 56 I N 7.413 128.000 120.570 0.028 0.000 2.447 56 I HA 0.617 nan 4.170 nan 0.000 0.287 56 I C -1.823 174.327 176.117 0.056 0.000 1.023 56 I CA -0.849 60.473 61.300 0.036 0.000 1.083 56 I CB 3.531 41.573 38.000 0.069 0.000 1.245 56 I HN 0.619 8.758 8.210 0.054 0.103 0.434 57 I N 6.990 127.598 120.570 0.062 0.000 2.420 57 I HA 0.400 nan 4.170 nan 0.000 0.282 57 I C -2.450 173.751 176.117 0.140 0.000 1.019 57 I CA -3.426 57.955 61.300 0.135 0.000 1.130 57 I CB 2.015 40.182 38.000 0.278 0.000 1.262 57 I HN 0.650 8.867 8.210 0.012 0.000 0.454 58 P HA -0.249 nan 4.420 nan 0.000 0.263 58 P C -0.181 177.192 177.300 0.121 0.000 1.175 58 P CA 1.396 64.544 63.100 0.081 0.000 0.761 58 P CB -0.408 31.319 31.700 0.045 0.000 0.794 59 G N 1.783 110.653 108.800 0.117 0.000 2.166 59 G HA2 -0.413 nan 3.960 nan 0.000 0.260 59 G HA3 -0.413 nan 3.960 nan 0.000 0.260 59 G C -1.199 173.860 174.900 0.265 0.000 0.986 59 G CA 0.745 45.934 45.100 0.148 0.000 0.683 59 G HN 0.226 9.117 8.290 0.087 -0.548 0.527 60 F N 0.272 120.279 119.950 0.094 0.000 1.965 60 F HA 0.561 nan 4.527 nan 0.000 0.237 60 F C -2.363 173.511 175.800 0.124 0.000 1.132 60 F CA -0.373 57.706 58.000 0.132 0.000 1.272 60 F CB 1.918 40.987 39.000 0.115 0.000 1.657 60 F HN -0.398 7.998 8.300 0.236 0.046 0.525 61 M N -7.143 112.268 119.600 -0.315 0.000 2.895 61 M HA 0.402 nan 4.480 nan 0.000 0.271 61 M C -2.851 173.346 176.300 -0.171 0.000 1.174 61 M CA -0.886 54.226 55.300 -0.313 0.000 0.816 61 M CB 3.228 35.449 32.600 -0.630 0.000 1.647 61 M HN -0.317 7.881 8.290 -0.152 0.000 0.506 62 C N -0.205 119.080 119.300 -0.025 0.000 2.345 62 C HA 0.743 nan 4.460 nan 0.000 0.323 62 C C -1.489 173.590 174.990 0.149 0.000 1.276 62 C CA -0.998 58.050 59.018 0.050 0.000 1.543 62 C CB 0.737 28.489 27.740 0.019 0.000 2.211 62 C HN 0.574 8.832 8.230 0.046 0.000 0.493 63 Q N 4.916 124.744 119.800 0.046 0.000 2.312 63 Q HA 0.810 nan 4.340 nan 0.000 0.263 63 Q C -1.636 174.174 176.000 -0.317 0.000 0.995 63 Q CA -1.558 54.160 55.803 -0.141 0.000 0.853 63 Q CB 3.665 32.229 28.738 -0.291 0.000 1.300 63 Q HN 0.808 9.075 8.270 -0.005 0.000 0.448 64 G N 0.949 109.331 108.800 -0.697 0.000 2.782 64 G HA2 0.684 nan 3.960 nan 0.000 0.304 64 G HA3 0.684 nan 3.960 nan 0.000 0.304 64 G C -2.132 172.282 174.900 -0.809 0.000 1.315 64 G CA -0.487 44.112 45.100 -0.836 0.000 0.791 64 G HN 0.173 7.919 8.290 -0.907 0.000 0.519 65 G N -2.611 105.963 108.800 -0.378 0.000 2.195 65 G HA2 -0.427 nan 3.960 nan 0.000 0.224 65 G HA3 -0.427 nan 3.960 nan 0.000 0.224 65 G C -1.201 173.846 174.900 0.245 0.000 0.990 65 G CA 0.166 45.383 45.100 0.194 0.000 0.639 65 G HN 0.181 8.252 8.290 -0.364 0.000 0.514 66 D N 1.678 122.097 120.400 0.031 0.000 2.470 66 D HA 0.033 nan 4.640 nan 0.000 0.226 66 D C -0.378 175.787 176.300 -0.226 0.000 1.196 66 D CA -1.472 52.428 54.000 -0.167 0.000 0.979 66 D CB -1.368 39.277 40.800 -0.259 0.000 1.059 66 D HN -0.234 8.093 8.370 0.035 0.063 0.515 67 F N -0.141 119.739 119.950 -0.117 0.000 2.797 67 F HA 0.278 nan 4.527 nan 0.000 0.302 67 F C -0.108 175.475 175.800 -0.360 0.000 1.130 67 F CA -0.362 57.527 58.000 -0.184 0.000 1.387 67 F CB -0.110 38.895 39.000 0.008 0.000 1.107 67 F HN -0.606 7.403 8.300 -0.432 0.031 0.577 68 T N -3.366 110.819 114.554 -0.615 0.000 3.034 68 T HA 0.086 nan 4.350 nan 0.000 0.248 68 T C 1.541 176.019 174.700 -0.369 0.000 1.040 68 T CA 0.921 62.785 62.100 -0.393 0.000 1.107 68 T CB 0.598 69.229 68.868 -0.394 0.000 0.932 68 T HN -0.482 7.441 8.240 -0.739 -0.126 0.474 69 R N -1.405 118.828 120.500 -0.445 0.000 2.469 69 R HA 0.291 nan 4.340 nan 0.000 0.250 69 R C -0.621 175.572 176.300 -0.179 0.000 0.909 69 R CA -1.402 54.564 56.100 -0.224 0.000 1.050 69 R CB 1.070 31.261 30.300 -0.181 0.000 1.256 69 R HN -0.057 8.295 8.270 -0.501 -0.382 0.550 70 H N -2.382 116.620 119.070 -0.112 0.000 3.141 70 H HA -0.284 nan 4.556 nan 0.000 0.260 70 H C -0.275 174.958 175.328 -0.158 0.000 1.132 70 H CA 1.474 57.471 56.048 -0.085 0.000 1.171 70 H CB -1.931 27.818 29.762 -0.021 0.000 1.274 70 H HN -0.324 7.884 8.280 -0.595 -0.286 0.329 71 N N -3.356 115.190 118.700 -0.257 0.000 2.118 71 N HA 0.046 nan 4.740 nan 0.000 0.226 71 N C 0.413 175.583 175.510 -0.566 0.000 1.305 71 N CA -0.466 52.403 53.050 -0.302 0.000 0.890 71 N CB 1.032 39.450 38.487 -0.115 0.000 1.118 71 N HN -0.271 8.106 8.380 -0.292 -0.172 0.511 72 G N -1.006 107.325 108.800 -0.782 0.000 2.179 72 G HA2 -0.259 nan 3.960 nan 0.000 0.220 72 G HA3 -0.259 nan 3.960 nan 0.000 0.220 72 G C -0.084 174.684 174.900 -0.219 0.000 0.990 72 G CA 0.431 45.203 45.100 -0.547 0.000 0.646 72 G HN 0.324 8.570 8.290 -0.647 -0.344 0.517 73 T N -2.614 111.818 114.554 -0.203 0.000 3.092 73 T HA 0.273 nan 4.350 nan 0.000 0.258 73 T C -0.069 174.545 174.700 -0.143 0.000 1.031 73 T CA -0.987 61.037 62.100 -0.128 0.000 0.925 73 T CB 0.594 69.404 68.868 -0.097 0.000 1.036 73 T HN -0.080 8.398 8.240 -0.240 -0.382 0.544 74 G N 1.417 110.097 108.800 -0.201 0.000 3.262 74 G HA2 0.500 nan 3.960 nan 0.000 0.229 74 G HA3 0.500 nan 3.960 nan 0.000 0.229 74 G C -1.266 173.466 174.900 -0.281 0.000 1.280 74 G CA -1.143 43.815 45.100 -0.238 0.000 0.951 74 G HN -0.630 7.805 8.290 -0.238 -0.288 0.589 75 G N -1.835 106.698 108.800 -0.445 0.000 2.555 75 G HA2 -0.172 nan 3.960 nan 0.000 0.686 75 G HA3 -0.172 nan 3.960 nan 0.000 0.686 75 G C -2.438 172.222 174.900 -0.400 0.000 1.275 75 G CA -0.447 44.282 45.100 -0.618 0.000 0.871 75 G HN -0.338 7.684 8.290 -0.446 0.000 0.603 76 K N -1.589 118.635 120.400 -0.293 0.000 2.575 76 K HA 0.556 nan 4.320 nan 0.000 0.279 76 K C -1.761 174.922 176.600 0.138 0.000 0.969 76 K CA -1.221 55.025 56.287 -0.068 0.000 0.868 76 K CB 3.475 35.870 32.500 -0.175 0.000 1.457 76 K HN -0.104 7.942 8.250 -0.340 0.000 0.426 77 S N -0.609 115.193 115.700 0.170 0.000 2.730 77 S HA 0.515 nan 4.470 nan 0.000 0.284 77 S C 1.139 175.784 174.600 0.075 0.000 1.153 77 S CA -0.669 57.636 58.200 0.175 0.000 0.995 77 S CB 3.239 66.615 63.200 0.293 0.000 1.058 77 S HN 0.318 8.712 8.310 0.140 0.000 0.552 78 I N -6.891 113.563 120.570 -0.193 0.000 3.291 78 I HA 0.018 nan 4.170 nan 0.000 0.279 78 I C 0.234 176.160 176.117 -0.318 0.000 1.294 78 I CA 2.079 63.250 61.300 -0.215 0.000 1.428 78 I CB -0.058 37.653 38.000 -0.483 0.000 1.070 78 I HN 0.493 8.823 8.210 -0.366 -0.340 0.478 79 Y N -0.516 119.768 120.300 -0.026 0.000 2.497 79 Y HA 0.185 nan 4.550 nan 0.000 0.265 79 Y C 0.506 176.422 175.900 0.026 0.000 1.111 79 Y CA -0.162 57.913 58.100 -0.042 0.000 1.288 79 Y CB 0.698 39.073 38.460 -0.143 0.000 1.082 79 Y HN -0.527 7.478 8.280 -0.347 0.067 0.536 80 G N -1.794 107.101 108.800 0.158 0.000 2.350 80 G HA2 -0.128 nan 3.960 nan 0.000 0.276 80 G HA3 -0.128 nan 3.960 nan 0.000 0.276 80 G C -1.511 173.450 174.900 0.102 0.000 1.313 80 G CA -0.162 45.003 45.100 0.109 0.000 0.903 80 G HN -0.682 7.696 8.290 0.147 0.000 0.490 81 E N -1.854 118.385 120.200 0.064 0.000 2.160 81 E HA -0.324 nan 4.350 nan 0.000 0.195 81 E C -0.917 175.733 176.600 0.084 0.000 0.991 81 E CA 2.144 58.568 56.400 0.039 0.000 0.810 81 E CB -0.029 29.678 29.700 0.012 0.000 0.742 81 E HN 0.511 8.905 8.360 0.057 0.000 0.466 82 K N -4.642 115.843 120.400 0.142 0.000 2.575 82 K HA 0.339 nan 4.320 nan 0.000 0.279 82 K C -2.087 174.681 176.600 0.280 0.000 0.969 82 K CA -1.620 54.763 56.287 0.161 0.000 0.868 82 K CB 2.666 35.204 32.500 0.064 0.000 1.457 82 K HN -0.791 7.525 8.250 0.148 0.023 0.426 83 F N -3.526 116.472 119.950 0.081 0.000 2.626 83 F HA 0.403 nan 4.527 nan 0.000 0.311 83 F C -1.918 173.897 175.800 0.025 0.000 1.088 83 F CA -1.633 56.403 58.000 0.059 0.000 0.949 83 F CB 2.396 41.461 39.000 0.109 0.000 1.322 83 F HN 0.514 8.805 8.300 -0.014 0.000 0.461 84 E N -0.320 119.919 120.200 0.065 0.000 2.458 84 E HA -0.250 nan 4.350 nan 0.000 0.264 84 E C -0.404 176.107 176.600 -0.148 0.000 1.097 84 E CA 1.525 57.905 56.400 -0.034 0.000 0.973 84 E CB 0.475 30.191 29.700 0.025 0.000 0.963 84 E HN 0.207 8.679 8.360 0.186 0.000 0.451 85 D N 2.650 122.969 120.400 -0.135 0.000 2.325 85 D HA -0.015 nan 4.640 nan 0.000 0.251 85 D C -0.309 175.855 176.300 -0.227 0.000 1.196 85 D CA 1.071 54.930 54.000 -0.236 0.000 0.866 85 D CB 0.555 41.233 40.800 -0.203 0.000 1.101 85 D HN 0.032 8.720 8.370 -0.065 -0.357 0.476 86 E N 5.747 125.830 120.200 -0.195 0.000 2.051 86 E HA -0.361 nan 4.350 nan 0.000 0.192 86 E C -1.125 175.365 176.600 -0.184 0.000 0.991 86 E CA 2.349 58.679 56.400 -0.116 0.000 0.799 86 E CB 0.600 30.277 29.700 -0.038 0.000 0.748 86 E HN 0.675 8.932 8.360 -0.172 0.000 0.449 87 N N -6.831 111.659 118.700 -0.350 0.000 3.501 87 N HA -0.074 nan 4.740 nan 0.000 0.235 87 N C -1.766 173.435 175.510 -0.515 0.000 1.442 87 N CA -0.337 52.529 53.050 -0.306 0.000 0.872 87 N CB 0.655 39.085 38.487 -0.096 0.000 1.414 87 N HN -0.671 7.434 8.380 -0.459 0.000 0.485 88 F N -3.069 116.900 119.950 0.033 0.000 2.881 88 F HA 0.417 nan 4.527 nan 0.000 0.343 88 F C -0.133 175.681 175.800 0.023 0.000 1.233 88 F CA -1.301 56.721 58.000 0.037 0.000 1.262 88 F CB 0.106 39.131 39.000 0.042 0.000 0.980 88 F HN 0.275 8.638 8.300 0.106 0.000 0.506 89 I N -0.662 119.964 120.570 0.094 0.000 2.179 89 I HA -0.374 nan 4.170 nan 0.000 0.242 89 I C 0.282 176.417 176.117 0.031 0.000 1.088 89 I CA 3.417 64.748 61.300 0.051 0.000 1.357 89 I CB 0.137 38.142 38.000 0.008 0.000 1.051 89 I HN -0.392 8.071 8.210 0.031 -0.234 0.409 90 L N -2.409 118.823 121.223 0.015 0.000 2.399 90 L HA 0.052 nan 4.340 nan 0.000 0.266 90 L C -1.069 175.791 176.870 -0.017 0.000 1.114 90 L CA -0.397 54.423 54.840 -0.033 0.000 0.804 90 L CB 0.509 42.534 42.059 -0.056 0.000 1.146 90 L HN -0.171 8.075 8.230 0.027 0.000 0.451 91 K N -1.356 119.015 120.400 -0.048 0.000 2.306 91 K HA 0.228 nan 4.320 nan 0.000 0.236 91 K C -0.900 175.637 176.600 -0.104 0.000 1.013 91 K CA -2.239 54.037 56.287 -0.017 0.000 0.857 91 K CB 2.777 35.300 32.500 0.038 0.000 1.214 91 K HN -0.042 8.165 8.250 -0.071 0.000 0.449 92 H N 1.701 120.777 119.070 0.010 0.000 2.982 92 H HA 0.168 nan 4.556 nan 0.000 0.261 92 H C 0.512 175.826 175.328 -0.024 0.000 1.603 92 H CA -0.296 55.743 56.048 -0.015 0.000 1.398 92 H CB -1.566 28.170 29.762 -0.042 0.000 1.693 92 H HN 0.183 9.061 8.280 0.256 -0.445 0.535 93 T N -1.382 113.193 114.554 0.035 0.000 3.088 93 T HA 0.058 nan 4.350 nan 0.000 0.259 93 T C -0.177 174.544 174.700 0.035 0.000 1.122 93 T CA 0.421 62.538 62.100 0.028 0.000 1.095 93 T CB 0.281 69.149 68.868 0.000 0.000 0.930 93 T HN -0.056 8.155 8.240 -0.010 0.024 0.508 94 G N 0.508 109.333 108.800 0.042 0.000 2.321 94 G HA2 0.096 nan 3.960 nan 0.000 0.296 94 G HA3 0.096 nan 3.960 nan 0.000 0.296 94 G C -3.643 171.287 174.900 0.050 0.000 1.287 94 G CA -0.456 44.672 45.100 0.046 0.000 0.846 94 G HN -0.723 7.594 8.290 0.046 0.000 0.508 95 P HA -0.002 nan 4.420 nan 0.000 0.271 95 P C -0.543 176.777 177.300 0.033 0.000 1.216 95 P CA 0.148 63.278 63.100 0.050 0.000 0.776 95 P CB -0.191 31.538 31.700 0.048 0.000 0.881 96 G N 2.431 111.251 108.800 0.033 0.000 2.176 96 G HA2 -0.421 nan 3.960 nan 0.000 0.253 96 G HA3 -0.421 nan 3.960 nan 0.000 0.253 96 G C -0.513 174.378 174.900 -0.015 0.000 0.979 96 G CA 0.106 45.219 45.100 0.022 0.000 0.641 96 G HN 0.767 8.982 8.290 0.046 0.102 0.530 97 I N 1.863 122.414 120.570 -0.032 0.000 2.496 97 I HA 0.160 nan 4.170 nan 0.000 0.285 97 I C -1.532 174.440 176.117 -0.241 0.000 1.080 97 I CA -1.124 60.109 61.300 -0.111 0.000 1.404 97 I CB -0.496 37.462 38.000 -0.071 0.000 1.403 97 I HN -0.771 7.385 8.210 0.003 0.055 0.539 98 L N 8.913 129.868 121.223 -0.447 0.000 2.272 98 L HA 0.591 nan 4.340 nan 0.000 0.289 98 L C -2.208 174.168 176.870 -0.824 0.000 1.032 98 L CA -1.038 53.365 54.840 -0.729 0.000 0.810 98 L CB 1.950 43.325 42.059 -1.139 0.000 1.205 98 L HN 0.336 8.214 8.230 -0.439 0.089 0.422 99 S N 5.103 120.400 115.700 -0.672 0.000 2.595 99 S HA 0.715 nan 4.470 nan 0.000 0.281 99 S C -1.837 172.738 174.600 -0.041 0.000 1.117 99 S CA -1.899 56.075 58.200 -0.377 0.000 0.873 99 S CB 2.457 65.276 63.200 -0.634 0.000 1.108 99 S HN 0.598 8.462 8.310 -0.743 0.000 0.477 100 M N 2.351 122.149 119.600 0.329 0.000 2.185 100 M HA 0.224 nan 4.480 nan 0.000 0.357 100 M C -1.005 175.627 176.300 0.553 0.000 1.260 100 M CA -2.025 53.500 55.300 0.375 0.000 1.124 100 M CB -0.206 32.505 32.600 0.186 0.000 1.600 100 M HN 0.266 8.774 8.290 0.363 0.000 0.467 101 A N 4.103 127.233 122.820 0.518 0.000 2.279 101 A HA 0.233 nan 4.320 nan 0.000 0.303 101 A C -2.271 175.530 177.584 0.361 0.000 1.108 101 A CA -0.932 51.406 52.037 0.501 0.000 0.830 101 A CB 1.087 20.285 19.000 0.329 0.000 1.106 101 A HN 0.378 8.681 8.150 0.427 0.103 0.493 102 N N -3.510 115.388 118.700 0.331 0.000 3.020 102 N HA 0.107 nan 4.740 nan 0.000 0.248 102 N C -2.011 173.584 175.510 0.141 0.000 1.480 102 N CA -0.545 52.609 53.050 0.175 0.000 0.874 102 N CB 1.673 40.224 38.487 0.105 0.000 1.433 102 N HN -0.272 8.341 8.380 0.389 0.000 0.530 103 A N -0.707 122.158 122.820 0.075 0.000 3.154 103 A HA 0.330 nan 4.320 nan 0.000 0.310 103 A C -0.767 176.841 177.584 0.040 0.000 1.093 103 A CA -0.556 51.516 52.037 0.059 0.000 1.006 103 A CB -0.393 18.629 19.000 0.036 0.000 1.084 103 A HN 0.152 8.332 8.150 0.050 0.000 0.549 104 G N 0.440 109.262 108.800 0.037 0.000 2.592 104 G HA2 -0.207 nan 3.960 nan 0.000 0.684 104 G HA3 -0.207 nan 3.960 nan 0.000 0.684 104 G C -3.200 171.702 174.900 0.003 0.000 1.291 104 G CA -0.642 44.466 45.100 0.014 0.000 0.891 104 G HN -0.481 8.023 8.290 0.054 -0.182 0.544 105 P HA -0.126 nan 4.420 nan 0.000 0.271 105 P C -0.696 176.610 177.300 0.010 0.000 1.216 105 P CA -0.253 62.861 63.100 0.023 0.000 0.771 105 P CB -0.103 31.617 31.700 0.033 0.000 0.864 106 N N 1.053 119.751 118.700 -0.004 0.000 2.756 106 N HA -0.422 nan 4.740 nan 0.000 0.248 106 N C -0.455 175.021 175.510 -0.057 0.000 1.062 106 N CA 1.662 54.685 53.050 -0.045 0.000 0.696 106 N CB -1.105 37.377 38.487 -0.008 0.000 0.946 106 N HN 0.460 9.160 8.380 0.014 -0.311 0.548 107 T N -8.231 106.279 114.554 -0.073 0.000 3.380 107 T HA 0.193 nan 4.350 nan 0.000 0.289 107 T C 0.242 174.893 174.700 -0.083 0.000 1.012 107 T CA -1.511 60.559 62.100 -0.049 0.000 0.944 107 T CB 0.491 69.354 68.868 -0.008 0.000 1.172 107 T HN -0.223 7.971 8.240 -0.077 0.000 0.502 108 N N 2.666 121.217 118.700 -0.247 0.000 2.492 108 N HA 0.050 nan 4.740 nan 0.000 0.262 108 N C -0.539 174.905 175.510 -0.110 0.000 1.202 108 N CA 1.668 54.524 53.050 -0.324 0.000 0.926 108 N CB 1.186 39.106 38.487 -0.945 0.000 1.078 108 N HN -0.604 7.570 8.380 -0.344 0.000 0.454 109 G N 2.152 111.010 108.800 0.098 0.000 2.825 109 G HA2 0.268 nan 3.960 nan 0.000 0.191 109 G HA3 0.268 nan 3.960 nan 0.000 0.191 109 G C -1.441 173.647 174.900 0.313 0.000 1.708 109 G CA 0.319 45.548 45.100 0.215 0.000 0.813 109 G HN 0.513 8.862 8.290 0.098 0.000 0.799 110 S N -1.264 114.598 115.700 0.271 0.000 2.687 110 S HA 0.096 nan 4.470 nan 0.000 0.247 110 S C 0.098 175.039 174.600 0.568 0.000 1.050 110 S CA 0.202 58.680 58.200 0.464 0.000 1.063 110 S CB 1.880 65.385 63.200 0.508 0.000 1.039 110 S HN 0.205 8.614 8.310 0.165 0.000 0.580 111 Q N 1.553 121.553 119.800 0.333 0.000 2.340 111 Q HA 0.500 nan 4.340 nan 0.000 0.249 111 Q C -0.781 175.421 176.000 0.337 0.000 0.957 111 Q CA 0.348 56.291 55.803 0.232 0.000 0.882 111 Q CB 1.560 30.375 28.738 0.128 0.000 1.235 111 Q HN -0.366 8.048 8.270 0.240 0.000 0.439 112 F N -2.381 117.749 119.950 0.300 0.000 2.715 112 F HA 1.011 nan 4.527 nan 0.000 0.318 112 F C -2.534 173.467 175.800 0.336 0.000 1.141 112 F CA -2.296 55.894 58.000 0.317 0.000 0.950 112 F CB 3.451 42.667 39.000 0.360 0.000 1.374 112 F HN 0.279 8.218 8.300 -0.602 0.000 0.477 113 F N -6.190 113.874 119.950 0.190 0.000 2.613 113 F HA 0.829 nan 4.527 nan 0.000 0.310 113 F C -2.478 173.414 175.800 0.153 0.000 1.085 113 F CA -2.126 55.909 58.000 0.058 0.000 0.945 113 F CB 3.274 42.215 39.000 -0.098 0.000 1.298 113 F HN 0.687 9.038 8.300 0.084 0.000 0.455 114 I N -0.158 120.587 120.570 0.293 0.000 2.355 114 I HA 0.474 nan 4.170 nan 0.000 0.288 114 I C -0.512 175.699 176.117 0.157 0.000 0.999 114 I CA -1.772 59.624 61.300 0.160 0.000 1.163 114 I CB 1.508 39.653 38.000 0.241 0.000 1.316 114 I HN 0.489 8.899 8.210 0.333 0.000 0.454 115 C N 9.203 128.579 119.300 0.126 0.000 2.644 115 C HA 0.131 nan 4.460 nan 0.000 0.417 115 C C 1.300 176.345 174.990 0.092 0.000 1.304 115 C CA 0.658 59.760 59.018 0.140 0.000 2.035 115 C CB -0.572 27.264 27.740 0.160 0.000 2.673 115 C HN 0.800 9.055 8.230 0.041 0.000 0.602 116 T N -1.320 113.290 114.554 0.092 0.000 3.085 116 T HA 0.271 nan 4.350 nan 0.000 0.264 116 T C -0.890 173.875 174.700 0.108 0.000 1.019 116 T CA -0.480 61.671 62.100 0.085 0.000 0.910 116 T CB 0.146 69.058 68.868 0.072 0.000 1.059 116 T HN 0.811 8.985 8.240 0.091 0.121 0.542 117 A N 0.892 123.796 122.820 0.139 0.000 2.593 117 A HA 0.262 nan 4.320 nan 0.000 0.290 117 A C -2.614 175.047 177.584 0.129 0.000 1.126 117 A CA -1.091 51.038 52.037 0.152 0.000 0.695 117 A CB 2.332 21.469 19.000 0.229 0.000 1.290 117 A HN -0.761 7.415 8.150 0.148 0.062 0.414 118 K N -0.646 119.818 120.400 0.106 0.000 2.383 118 K HA -0.069 nan 4.320 nan 0.000 0.286 118 K C -0.537 176.040 176.600 -0.039 0.000 1.051 118 K CA 0.540 56.863 56.287 0.060 0.000 0.974 118 K CB 0.247 32.788 32.500 0.069 0.000 0.968 118 K HN 0.143 8.463 8.250 0.117 0.000 0.475 119 T N 3.456 117.884 114.554 -0.211 0.000 3.375 119 T HA 0.300 nan 4.350 nan 0.000 0.363 119 T C 0.607 174.773 174.700 -0.889 0.000 1.837 119 T CA -1.785 59.756 62.100 -0.932 0.000 1.445 119 T CB -0.805 67.671 68.868 -0.652 0.000 1.089 119 T HN 0.484 8.691 8.240 -0.054 0.000 0.722 120 E N 3.381 123.340 120.200 -0.402 0.000 2.347 120 E HA -0.225 nan 4.350 nan 0.000 0.196 120 E C 0.934 177.476 176.600 -0.096 0.000 1.008 120 E CA 2.355 58.674 56.400 -0.135 0.000 0.852 120 E CB -0.569 29.156 29.700 0.042 0.000 0.783 120 E HN 0.347 8.581 8.360 -0.209 0.000 0.505 121 W N -2.015 119.298 121.300 0.021 0.000 2.480 121 W HA -0.194 nan 4.660 nan 0.000 0.257 121 W C 0.607 177.127 176.519 0.001 0.000 1.235 121 W CA 0.771 58.116 57.345 0.001 0.000 1.218 121 W CB -0.941 28.503 29.460 -0.026 0.000 1.131 121 W HN -0.360 7.982 8.180 0.269 0.000 0.606 122 L N -1.800 119.148 121.223 -0.457 0.000 2.509 122 L HA -0.064 nan 4.340 nan 0.000 0.222 122 L C 0.049 176.867 176.870 -0.087 0.000 1.123 122 L CA 0.081 54.743 54.840 -0.298 0.000 0.856 122 L CB -0.365 41.269 42.059 -0.708 0.000 0.985 122 L HN -0.554 7.120 8.230 -0.822 0.063 0.456 123 D N -0.191 120.210 120.400 0.002 0.000 2.488 123 D HA -0.169 nan 4.640 nan 0.000 0.238 123 D C 0.833 177.152 176.300 0.031 0.000 1.138 123 D CA 2.616 56.723 54.000 0.179 0.000 0.873 123 D CB 0.158 41.047 40.800 0.149 0.000 1.183 123 D HN -0.454 7.718 8.370 -0.063 0.161 0.458 124 G N 2.548 111.324 108.800 -0.040 0.000 2.225 124 G HA2 -0.445 nan 3.960 nan 0.000 0.254 124 G HA3 -0.445 nan 3.960 nan 0.000 0.254 124 G C 0.031 174.429 174.900 -0.837 0.000 0.988 124 G CA 1.322 46.116 45.100 -0.510 0.000 0.625 124 G HN 0.661 9.049 8.290 0.163 0.000 0.527 125 K N -1.263 118.960 120.400 -0.294 0.000 2.399 125 K HA 0.162 nan 4.320 nan 0.000 0.196 125 K C -0.414 176.093 176.600 -0.154 0.000 1.117 125 K CA 0.587 56.719 56.287 -0.258 0.000 0.965 125 K CB 1.754 34.166 32.500 -0.147 0.000 0.983 125 K HN -0.402 7.739 8.250 -0.042 0.083 0.531 126 H N -0.998 118.341 119.070 0.450 0.000 2.529 126 H HA 0.134 nan 4.556 nan 0.000 0.348 126 H C -1.384 174.280 175.328 0.560 0.000 1.079 126 H CA -0.755 55.607 56.048 0.522 0.000 1.198 126 H CB 2.357 32.458 29.762 0.565 0.000 1.521 126 H HN -0.697 7.856 8.280 0.456 0.000 0.514 127 V N 4.644 124.786 119.914 0.381 0.000 2.446 127 V HA -0.083 nan 4.120 nan 0.000 0.276 127 V C -0.679 175.537 176.094 0.204 0.000 1.030 127 V CA 0.480 62.862 62.300 0.138 0.000 1.033 127 V CB 0.042 31.823 31.823 -0.070 0.000 0.993 127 V HN 0.511 8.883 8.190 0.303 0.000 0.477 128 V N 7.049 127.021 119.914 0.096 0.000 2.498 128 V HA 0.380 nan 4.120 nan 0.000 0.279 128 V C -0.206 175.984 176.094 0.160 0.000 1.048 128 V CA 0.422 62.712 62.300 -0.016 0.000 0.967 128 V CB 0.060 31.745 31.823 -0.229 0.000 0.988 128 V HN 0.370 8.610 8.190 0.083 0.000 0.473 129 F N 1.380 121.275 119.950 -0.091 0.000 2.974 129 F HA 0.518 nan 4.527 nan 0.000 0.357 129 F C -1.855 173.777 175.800 -0.280 0.000 1.114 129 F CA -1.435 56.525 58.000 -0.067 0.000 1.099 129 F CB 2.551 41.483 39.000 -0.113 0.000 1.205 129 F HN 0.666 8.764 8.300 -0.336 0.000 0.535 130 G N -1.729 106.527 108.800 -0.907 0.000 2.550 130 G HA2 0.322 nan 3.960 nan 0.000 0.293 130 G HA3 0.322 nan 3.960 nan 0.000 0.293 130 G C -3.203 171.187 174.900 -0.850 0.000 1.402 130 G CA 0.508 44.843 45.100 -1.274 0.000 0.784 130 G HN -0.816 7.044 8.290 -0.717 0.000 0.482 131 K N -1.863 118.140 120.400 -0.663 0.000 2.546 131 K HA 0.628 nan 4.320 nan 0.000 0.264 131 K C -1.407 175.139 176.600 -0.089 0.000 0.937 131 K CA -1.413 54.738 56.287 -0.227 0.000 0.833 131 K CB 4.728 37.236 32.500 0.014 0.000 1.378 131 K HN 0.331 8.130 8.250 -0.752 0.000 0.432 132 V N 5.761 125.679 119.914 0.007 0.000 2.493 132 V HA -0.189 nan 4.120 nan 0.000 0.292 132 V C -0.604 175.436 176.094 -0.090 0.000 1.016 132 V CA 1.734 64.000 62.300 -0.058 0.000 1.097 132 V CB -1.021 30.768 31.823 -0.056 0.000 0.947 132 V HN 0.503 8.590 8.190 0.010 0.109 0.479 133 K N 8.349 128.664 120.400 -0.141 0.000 2.102 133 K HA 0.051 nan 4.320 nan 0.000 0.206 133 K C 0.376 176.916 176.600 -0.099 0.000 1.031 133 K CA 0.885 57.115 56.287 -0.094 0.000 0.962 133 K CB 1.494 33.941 32.500 -0.089 0.000 0.811 133 K HN 0.805 8.810 8.250 -0.232 0.106 0.453 134 E N -2.921 117.195 120.200 -0.141 0.000 2.343 134 E HA 0.216 nan 4.350 nan 0.000 0.270 134 E C -1.026 175.485 176.600 -0.148 0.000 0.895 134 E CA -0.536 55.797 56.400 -0.112 0.000 0.767 134 E CB 2.779 32.428 29.700 -0.085 0.000 1.248 134 E HN -0.174 8.071 8.360 -0.193 0.000 0.440 135 G N 1.802 110.540 108.800 -0.102 0.000 2.143 135 G HA2 -0.289 nan 3.960 nan 0.000 0.175 135 G HA3 -0.289 nan 3.960 nan 0.000 0.175 135 G C 0.199 175.053 174.900 -0.077 0.000 1.004 135 G CA 0.375 45.418 45.100 -0.095 0.000 0.671 135 G HN 0.566 8.811 8.290 -0.074 0.000 0.512 136 M N 0.710 120.274 119.600 -0.061 0.000 2.159 136 M HA -0.254 nan 4.480 nan 0.000 0.263 136 M C 0.318 176.608 176.300 -0.017 0.000 1.063 136 M CA 1.622 56.902 55.300 -0.034 0.000 1.110 136 M CB -0.786 31.800 32.600 -0.023 0.000 1.374 136 M HN 0.109 8.361 8.290 -0.063 0.000 0.411 137 N N -2.072 116.619 118.700 -0.016 0.000 2.223 137 N HA -0.269 nan 4.740 nan 0.000 0.185 137 N C 2.120 177.631 175.510 0.001 0.000 1.016 137 N CA 2.975 56.021 53.050 -0.006 0.000 0.863 137 N CB -1.385 37.099 38.487 -0.006 0.000 0.983 137 N HN 0.474 8.829 8.380 -0.022 0.012 0.429 138 I N -0.104 120.465 120.570 -0.002 0.000 2.353 138 I HA -0.245 nan 4.170 nan 0.000 0.248 138 I C 1.709 177.832 176.117 0.011 0.000 1.119 138 I CA 1.911 63.219 61.300 0.014 0.000 1.417 138 I CB -1.131 36.876 38.000 0.011 0.000 1.078 138 I HN -0.404 7.650 8.210 -0.015 0.147 0.421 139 V N 0.895 120.806 119.914 -0.005 0.000 2.295 139 V HA -0.530 nan 4.120 nan 0.000 0.246 139 V C 2.127 178.220 176.094 -0.002 0.000 1.049 139 V CA 5.012 67.306 62.300 -0.010 0.000 1.024 139 V CB -1.091 30.739 31.823 0.010 0.000 0.648 139 V HN -0.270 7.837 8.190 -0.012 0.075 0.447 140 E N -1.278 118.923 120.200 0.003 0.000 2.118 140 E HA -0.449 nan 4.350 nan 0.000 0.195 140 E C 2.536 179.132 176.600 -0.007 0.000 0.992 140 E CA 2.961 59.362 56.400 0.001 0.000 0.804 140 E CB -0.362 29.337 29.700 -0.001 0.000 0.741 140 E HN 0.080 8.441 8.360 0.002 0.000 0.458 141 A N -0.811 122.016 122.820 0.011 0.000 1.898 141 A HA -0.230 nan 4.320 nan 0.000 0.216 141 A C 2.365 179.989 177.584 0.068 0.000 1.181 141 A CA 2.845 54.897 52.037 0.025 0.000 0.620 141 A CB -0.824 18.225 19.000 0.082 0.000 0.819 141 A HN -0.226 7.828 8.150 0.017 0.106 0.442 142 M N -1.265 118.408 119.600 0.121 0.000 2.144 142 M HA -0.491 nan 4.480 nan 0.000 0.260 142 M C 2.565 178.949 176.300 0.140 0.000 1.067 142 M CA 4.029 59.449 55.300 0.200 0.000 1.095 142 M CB -0.367 32.228 32.600 -0.008 0.000 1.365 142 M HN -0.107 8.224 8.290 0.069 0.000 0.406 143 E N -0.819 119.395 120.200 0.023 0.000 2.130 143 E HA -0.376 nan 4.350 nan 0.000 0.196 143 E C 2.505 179.067 176.600 -0.064 0.000 0.998 143 E CA 3.355 59.754 56.400 -0.003 0.000 0.806 143 E CB -0.640 29.055 29.700 -0.008 0.000 0.738 143 E HN -0.316 8.043 8.360 0.011 0.007 0.459 144 R N -1.892 118.484 120.500 -0.206 0.000 2.249 144 R HA -0.222 nan 4.340 nan 0.000 0.230 144 R C 2.373 178.377 176.300 -0.492 0.000 1.121 144 R CA 2.143 58.007 56.100 -0.393 0.000 0.997 144 R CB -0.389 29.566 30.300 -0.576 0.000 0.867 144 R HN -0.295 7.726 8.270 -0.190 0.136 0.465 145 F N -3.127 116.829 119.950 0.010 0.000 2.727 145 F HA 0.075 nan 4.527 nan 0.000 0.302 145 F C -0.085 175.731 175.800 0.025 0.000 1.097 145 F CA 0.333 58.344 58.000 0.018 0.000 1.330 145 F CB 0.124 39.136 39.000 0.019 0.000 1.084 145 F HN -0.234 7.844 8.300 -0.083 0.172 0.578 146 G N -1.847 107.027 108.800 0.124 0.000 2.630 146 G HA2 0.496 nan 3.960 nan 0.000 0.223 146 G HA3 0.496 nan 3.960 nan 0.000 0.223 146 G C -2.064 172.878 174.900 0.070 0.000 1.434 146 G CA -1.337 43.824 45.100 0.102 0.000 1.057 146 G HN -0.298 7.871 8.290 0.061 0.157 0.570 147 S N -4.092 111.647 115.700 0.065 0.000 2.643 147 S HA 0.208 nan 4.470 nan 0.000 0.266 147 S C 0.300 174.935 174.600 0.058 0.000 1.130 147 S CA -0.466 57.765 58.200 0.052 0.000 0.817 147 S CB 1.977 65.206 63.200 0.049 0.000 1.107 147 S HN -0.162 8.191 8.310 0.072 0.000 0.471 148 R N 1.225 121.753 120.500 0.046 0.000 2.159 148 R HA -0.227 nan 4.340 nan 0.000 0.237 148 R C -0.494 175.836 176.300 0.051 0.000 1.131 148 R CA 2.265 58.392 56.100 0.046 0.000 0.982 148 R CB -0.680 29.633 30.300 0.021 0.000 0.868 148 R HN 0.699 8.990 8.270 0.035 0.000 0.453 149 N N -5.543 113.186 118.700 0.048 0.000 2.336 149 N HA -0.006 nan 4.740 nan 0.000 0.189 149 N C 0.408 175.957 175.510 0.065 0.000 1.113 149 N CA -0.307 52.773 53.050 0.049 0.000 0.858 149 N CB -0.526 37.984 38.487 0.039 0.000 0.970 149 N HN -0.413 7.968 8.380 0.045 0.026 0.471 150 G N -0.069 108.775 108.800 0.073 0.000 2.234 150 G HA2 -0.382 nan 3.960 nan 0.000 0.235 150 G HA3 -0.382 nan 3.960 nan 0.000 0.235 150 G C -0.676 174.270 174.900 0.077 0.000 0.997 150 G CA -0.116 45.028 45.100 0.073 0.000 0.623 150 G HN 0.310 8.464 8.290 0.074 0.180 0.514 151 K N 2.699 123.144 120.400 0.076 0.000 2.491 151 K HA -0.160 nan 4.320 nan 0.000 0.279 151 K C -1.179 175.478 176.600 0.095 0.000 1.026 151 K CA 0.972 57.307 56.287 0.081 0.000 1.070 151 K CB 0.282 32.823 32.500 0.068 0.000 0.887 151 K HN -0.743 7.667 8.250 0.069 -0.119 0.481 152 T N -1.529 113.089 114.554 0.107 0.000 2.922 152 T HA 0.243 nan 4.350 nan 0.000 0.285 152 T C 0.403 175.178 174.700 0.124 0.000 1.005 152 T CA -1.811 60.368 62.100 0.132 0.000 1.061 152 T CB 1.294 70.241 68.868 0.132 0.000 1.007 152 T HN -0.300 8.002 8.240 0.104 0.000 0.502 153 S N -0.113 115.687 115.700 0.168 0.000 2.503 153 S HA -0.080 nan 4.470 nan 0.000 0.217 153 S C -0.036 174.628 174.600 0.108 0.000 0.999 153 S CA 1.147 59.437 58.200 0.149 0.000 0.914 153 S CB 0.799 64.118 63.200 0.200 0.000 0.782 153 S HN 0.664 9.120 8.310 0.244 0.000 0.520 154 K N -0.395 120.039 120.400 0.056 0.000 2.509 154 K HA 0.274 nan 4.320 nan 0.000 0.266 154 K C -2.336 174.226 176.600 -0.064 0.000 0.987 154 K CA -1.840 54.414 56.287 -0.054 0.000 0.868 154 K CB 3.045 35.409 32.500 -0.226 0.000 1.421 154 K HN -0.817 7.437 8.250 0.078 0.043 0.444 155 K N 3.352 123.717 120.400 -0.058 0.000 2.310 155 K HA -0.017 nan 4.320 nan 0.000 0.290 155 K C -0.939 175.639 176.600 -0.037 0.000 1.077 155 K CA -0.158 56.118 56.287 -0.018 0.000 0.922 155 K CB 0.356 32.850 32.500 -0.009 0.000 1.057 155 K HN 0.142 8.695 8.250 -0.065 -0.342 0.479 156 I N 7.670 128.253 120.570 0.021 0.000 2.297 156 I HA 0.369 nan 4.170 nan 0.000 0.291 156 I C -0.955 175.273 176.117 0.186 0.000 1.033 156 I CA -1.763 59.568 61.300 0.052 0.000 1.253 156 I CB -0.918 37.134 38.000 0.087 0.000 1.396 156 I HN 0.306 8.559 8.210 0.072 0.000 0.476 157 T N 8.927 123.562 114.554 0.136 0.000 2.912 157 T HA 0.683 nan 4.350 nan 0.000 0.288 157 T C -0.901 173.886 174.700 0.146 0.000 1.030 157 T CA -1.151 61.028 62.100 0.132 0.000 1.020 157 T CB 2.967 71.870 68.868 0.058 0.000 1.056 157 T HN 0.858 9.142 8.240 0.074 0.000 0.480 158 I N 3.569 124.181 120.570 0.069 0.000 2.260 158 I HA 0.162 nan 4.170 nan 0.000 0.297 158 I C -0.558 175.551 176.117 -0.013 0.000 1.143 158 I CA -0.462 60.822 61.300 -0.026 0.000 1.271 158 I CB -1.101 36.710 38.000 -0.315 0.000 1.461 158 I HN 0.755 8.984 8.210 0.031 0.000 0.530 159 A N 8.779 131.626 122.820 0.044 0.000 1.877 159 A HA -0.292 nan 4.320 nan 0.000 0.216 159 A C -0.862 176.749 177.584 0.045 0.000 1.186 159 A CA 3.190 55.255 52.037 0.047 0.000 0.620 159 A CB 0.271 19.312 19.000 0.068 0.000 0.822 159 A HN 0.881 9.078 8.150 0.078 0.000 0.443 160 D N -7.479 112.967 120.400 0.077 0.000 2.583 160 D HA 0.378 nan 4.640 nan 0.000 0.248 160 D C -2.710 173.598 176.300 0.012 0.000 1.209 160 D CA -1.345 52.705 54.000 0.083 0.000 0.848 160 D CB 3.621 44.539 40.800 0.196 0.000 1.431 160 D HN -0.704 7.731 8.370 0.108 0.000 0.436 161 C N -1.856 117.341 119.300 -0.171 0.000 3.307 161 C HA 0.875 nan 4.460 nan 0.000 0.333 161 C C -1.380 173.211 174.990 -0.666 0.000 1.291 161 C CA -2.362 56.340 59.018 -0.528 0.000 1.273 161 C CB 3.687 31.325 27.740 -0.170 0.000 1.580 161 C HN 0.240 8.415 8.230 -0.091 0.000 0.481 162 G N -1.240 106.981 108.800 -0.964 0.000 2.340 162 G HA2 0.155 nan 3.960 nan 0.000 0.299 162 G HA3 0.155 nan 3.960 nan 0.000 0.299 162 G C -3.578 171.231 174.900 -0.152 0.000 1.291 162 G CA 0.598 45.485 45.100 -0.354 0.000 0.841 162 G HN -0.080 7.454 8.290 -1.258 0.000 0.500 163 Q N -0.224 119.622 119.800 0.076 0.000 2.257 163 Q HA 0.471 nan 4.340 nan 0.000 0.255 163 Q C -0.469 175.672 176.000 0.235 0.000 0.920 163 Q CA -1.299 54.585 55.803 0.134 0.000 0.927 163 Q CB 1.166 29.945 28.738 0.068 0.000 1.229 163 Q HN -0.074 8.243 8.270 0.079 0.000 0.433 164 L N 6.724 128.089 121.223 0.238 0.000 2.221 164 L HA 0.116 nan 4.340 nan 0.000 0.202 164 L C -0.048 176.874 176.870 0.087 0.000 1.074 164 L CA 1.339 56.281 54.840 0.169 0.000 0.795 164 L CB 1.242 43.388 42.059 0.145 0.000 0.960 164 L HN 0.849 9.097 8.230 0.211 0.108 0.458 165 E N 0.000 120.245 120.200 0.076 0.000 2.725 165 E HA 0.000 nan 4.350 nan 0.000 0.291 165 E CA 0.000 56.429 56.400 0.048 0.000 0.976 165 E CB 0.000 29.720 29.700 0.034 0.000 0.812 165 E HN 0.000 8.414 8.360 0.089 0.000 0.440