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 1dcb_1_A DATA FIRST_RESID 5 DATA SEQUENCE WGYGKHNGPE HWHKDFPIAK GERQSPVDID THTAKYDPSL KPLSVSYDQA DATA SEQUENCE TSLRILNNGH AFNVEFDDSQ DKAVLKGGPL DGTYRLIQFH FHWGSLDGQG DATA SEQUENCE SEHTVDKKKY AAELHLVHWN TXKYGDFGKA VQQPDGLAVL GIFLKVGSAK DATA SEQUENCE PGLQKVVDVL DSIKTKGKSA DFTNFDPRGL LPESLDYWTY PGSLCTPPLL DATA SEQUENCE ECVTWIVLKE PISVSSEQVL KFRKLNFNGE GEPEELMVDN WRPAQPLKNR DATA SEQUENCE QIKASF 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 5 W HA 0.000 nan 4.660 nan 0.000 0.303 5 W C 0.000 176.432 176.519 -0.145 0.000 1.175 5 W CA 0.000 57.284 57.345 -0.101 0.000 1.226 5 W CB 0.000 29.229 29.460 -0.386 0.000 1.126 6 G N 1.283 110.163 108.800 0.133 0.000 2.694 6 G HA2 0.511 4.455 3.960 -0.027 0.000 0.246 6 G HA3 0.511 4.455 3.960 -0.027 0.000 0.246 6 G C -1.983 172.820 174.900 -0.162 0.000 1.205 6 G CA -0.379 44.604 45.100 -0.195 0.000 0.891 6 G HN 0.480 nan 8.290 nan 0.000 0.515 7 Y N 0.689 120.955 120.300 -0.057 0.000 2.717 7 Y HA 0.467 4.993 4.550 -0.040 0.000 0.250 7 Y C 1.437 177.240 175.900 -0.163 0.000 1.149 7 Y CA -0.216 57.836 58.100 -0.081 0.000 1.211 7 Y CB 1.045 39.437 38.460 -0.113 0.000 1.289 7 Y HN 0.675 nan 8.280 nan 0.000 0.552 8 G N 0.099 108.863 108.800 -0.060 0.000 2.543 8 G HA2 0.159 4.103 3.960 -0.027 0.000 0.290 8 G HA3 0.159 4.103 3.960 -0.027 0.000 0.290 8 G C 0.777 175.638 174.900 -0.065 0.000 1.310 8 G CA -0.336 44.731 45.100 -0.055 0.000 1.025 8 G HN 0.089 nan 8.290 nan 0.000 0.502 9 K N -1.200 119.135 120.400 -0.108 0.000 2.211 9 K HA -0.036 4.268 4.320 -0.027 0.000 0.203 9 K C 1.866 178.235 176.600 -0.385 0.000 1.050 9 K CA 1.554 57.693 56.287 -0.246 0.000 0.945 9 K CB -0.250 32.034 32.500 -0.359 0.000 0.732 9 K HN 0.643 nan 8.250 nan 0.000 0.451 10 H N -1.423 117.600 119.070 -0.078 0.000 2.595 10 H HA 0.161 4.699 4.556 -0.030 0.000 0.265 10 H C 0.315 175.337 175.328 -0.509 0.000 0.953 10 H CA 0.790 56.684 56.048 -0.256 0.000 1.197 10 H CB 0.350 30.021 29.762 -0.151 0.000 1.438 10 H HN 0.340 nan 8.280 nan 0.000 0.531 11 N N -0.356 118.238 118.700 -0.177 0.000 2.143 11 N HA 0.096 4.819 4.740 -0.027 0.000 0.229 11 N C 0.776 176.390 175.510 0.172 0.000 1.294 11 N CA 0.214 53.231 53.050 -0.055 0.000 0.883 11 N CB -0.084 38.399 38.487 -0.007 0.000 1.148 11 N HN 0.138 nan 8.380 nan 0.000 0.511 12 G N 1.481 110.344 108.800 0.105 0.000 2.712 12 G HA2 0.200 4.144 3.960 -0.027 0.000 0.258 12 G HA3 0.200 4.144 3.960 -0.027 0.000 0.258 12 G C -1.433 173.246 174.900 -0.368 0.000 1.241 12 G CA -0.783 44.302 45.100 -0.026 0.000 0.923 12 G HN -0.002 nan 8.290 nan 0.000 0.548 13 P HA -0.093 nan 4.420 nan 0.000 0.219 13 P C 1.632 178.477 177.300 -0.758 0.000 1.146 13 P CA 1.316 63.401 63.100 -1.692 0.000 0.808 13 P CB 0.148 31.021 31.700 -1.377 0.000 0.779 14 E N -1.373 118.592 120.200 -0.393 0.000 2.516 14 E HA -0.183 4.151 4.350 -0.027 0.000 0.199 14 E C 1.037 177.544 176.600 -0.155 0.000 1.069 14 E CA 1.154 57.405 56.400 -0.249 0.000 0.876 14 E CB -1.036 28.506 29.700 -0.264 0.000 0.843 14 E HN 0.465 nan 8.360 nan 0.000 0.530 15 H N -1.635 117.447 119.070 0.020 0.000 2.874 15 H HA 0.079 4.619 4.556 -0.026 0.000 0.264 15 H C 0.887 176.349 175.328 0.224 0.000 1.007 15 H CA -0.102 56.027 56.048 0.135 0.000 1.207 15 H CB 0.085 29.915 29.762 0.114 0.000 1.487 15 H HN 0.160 nan 8.280 nan 0.000 0.505 16 W N 1.979 123.395 121.300 0.193 0.000 2.350 16 W HA -0.161 4.483 4.660 -0.026 0.000 0.289 16 W C 2.386 179.003 176.519 0.164 0.000 1.215 16 W CA 1.484 58.933 57.345 0.173 0.000 1.236 16 W CB -1.271 28.234 29.460 0.075 0.000 1.130 16 W HN 0.576 nan 8.180 nan 0.000 0.541 17 H N -0.664 118.589 119.070 0.305 0.000 2.489 17 H HA -0.047 4.493 4.556 -0.027 0.000 0.295 17 H C 1.796 177.188 175.328 0.106 0.000 1.082 17 H CA 1.882 58.036 56.048 0.177 0.000 1.295 17 H CB -0.630 29.189 29.762 0.095 0.000 1.380 17 H HN 0.038 nan 8.280 nan 0.000 0.548 18 K N -0.005 120.070 120.400 -0.541 0.000 2.148 18 K HA -0.089 4.215 4.320 -0.027 0.000 0.204 18 K C 1.024 177.484 176.600 -0.235 0.000 1.050 18 K CA 1.414 57.469 56.287 -0.386 0.000 0.942 18 K CB 0.223 32.522 32.500 -0.334 0.000 0.724 18 K HN 0.485 nan 8.250 nan 0.000 0.446 19 D N -0.926 119.307 120.400 -0.279 0.000 2.388 19 D HA 0.052 4.676 4.640 -0.027 0.000 0.208 19 D C -0.385 175.356 176.300 -0.932 0.000 1.035 19 D CA 0.545 54.159 54.000 -0.644 0.000 0.875 19 D CB 0.580 40.883 40.800 -0.827 0.000 0.984 19 D HN 0.030 nan 8.370 nan 0.000 0.508 20 F N 0.548 120.484 119.950 -0.024 0.000 2.686 20 F HA 0.299 4.808 4.527 -0.029 0.000 0.365 20 F C -1.910 173.913 175.800 0.039 0.000 1.196 20 F CA -2.002 55.983 58.000 -0.024 0.000 1.198 20 F CB 1.764 40.706 39.000 -0.097 0.000 1.454 20 F HN -0.257 nan 8.300 nan 0.000 0.539 21 P HA -0.192 nan 4.420 nan 0.000 0.218 21 P C 2.014 179.394 177.300 0.133 0.000 1.146 21 P CA 1.230 64.404 63.100 0.122 0.000 0.813 21 P CB 0.502 32.240 31.700 0.064 0.000 0.778 22 I N -0.815 119.835 120.570 0.133 0.000 2.657 22 I HA -0.241 3.913 4.170 -0.027 0.000 0.261 22 I C 1.901 178.090 176.117 0.120 0.000 1.212 22 I CA 0.769 62.135 61.300 0.109 0.000 1.453 22 I CB -0.256 37.800 38.000 0.092 0.000 1.092 22 I HN -0.109 nan 8.210 nan 0.000 0.452 23 A N 1.076 123.998 122.820 0.170 0.000 2.032 23 A HA -0.215 4.089 4.320 -0.027 0.000 0.221 23 A C 1.806 179.460 177.584 0.116 0.000 1.165 23 A CA 1.742 53.887 52.037 0.180 0.000 0.645 23 A CB -0.400 18.768 19.000 0.282 0.000 0.807 23 A HN 0.621 nan 8.150 nan 0.000 0.453 24 K N -0.255 120.203 120.400 0.097 0.000 2.593 24 K HA 0.356 4.660 4.320 -0.027 0.000 0.208 24 K C 0.689 177.314 176.600 0.043 0.000 1.051 24 K CA 0.113 56.426 56.287 0.044 0.000 1.111 24 K CB 0.363 32.870 32.500 0.011 0.000 0.849 24 K HN 0.227 nan 8.250 nan 0.000 0.479 25 G N 1.215 110.050 108.800 0.059 0.000 2.588 25 G HA2 0.014 3.957 3.960 -0.027 0.000 0.278 25 G HA3 0.014 3.957 3.960 -0.027 0.000 0.278 25 G C 0.509 175.439 174.900 0.051 0.000 1.307 25 G CA -0.394 44.738 45.100 0.054 0.000 1.016 25 G HN 0.045 nan 8.290 nan 0.000 0.503 26 E N -0.299 119.932 120.200 0.052 0.000 2.208 26 E HA -0.070 4.264 4.350 -0.027 0.000 0.193 26 E C 1.489 178.135 176.600 0.076 0.000 0.988 26 E CA 0.697 57.129 56.400 0.054 0.000 0.828 26 E CB 0.035 29.765 29.700 0.049 0.000 0.763 26 E HN 0.650 nan 8.360 nan 0.000 0.478 27 R N 0.811 121.368 120.500 0.095 0.000 2.886 27 R HA 0.298 4.622 4.340 -0.027 0.000 0.306 27 R C -0.056 176.344 176.300 0.168 0.000 1.300 27 R CA -0.396 55.788 56.100 0.140 0.000 1.441 27 R CB 0.467 30.856 30.300 0.148 0.000 1.328 27 R HN -0.198 nan 8.270 nan 0.000 0.629 28 Q N 0.857 120.739 119.800 0.136 0.000 2.260 28 Q HA 0.405 4.729 4.340 -0.027 0.000 0.238 28 Q C -0.448 175.644 176.000 0.152 0.000 0.948 28 Q CA -0.174 55.709 55.803 0.134 0.000 0.895 28 Q CB 2.118 30.909 28.738 0.089 0.000 1.218 28 Q HN 0.358 nan 8.270 nan 0.000 0.470 29 S N 1.759 117.540 115.700 0.135 0.000 2.570 29 S HA 0.645 5.098 4.470 -0.027 0.000 0.286 29 S C -2.392 172.180 174.600 -0.048 0.000 1.099 29 S CA -1.027 57.201 58.200 0.047 0.000 0.913 29 S CB 2.335 65.574 63.200 0.065 0.000 1.085 29 S HN 0.451 nan 8.310 nan 0.000 0.480 30 P HA 0.645 nan 4.420 nan 0.000 0.297 30 P C -1.091 176.014 177.300 -0.325 0.000 1.307 30 P CA -0.510 62.244 63.100 -0.577 0.000 0.773 30 P CB 0.849 31.985 31.700 -0.940 0.000 1.265 31 V N -4.530 115.176 119.914 -0.346 0.000 3.188 31 V HA 0.535 4.639 4.120 -0.027 0.000 0.305 31 V C -1.148 174.855 176.094 -0.151 0.000 1.232 31 V CA -1.046 61.116 62.300 -0.230 0.000 1.043 31 V CB 1.407 33.020 31.823 -0.350 0.000 1.068 31 V HN 0.477 nan 8.190 nan 0.000 0.439 32 D N 0.973 121.285 120.400 -0.146 0.000 2.308 32 D HA 0.497 5.121 4.640 -0.027 0.000 0.251 32 D C -0.488 175.704 176.300 -0.179 0.000 1.127 32 D CA -0.051 53.875 54.000 -0.124 0.000 0.876 32 D CB 1.054 41.789 40.800 -0.108 0.000 1.176 32 D HN 0.676 nan 8.370 nan 0.000 0.446 33 I N 3.361 123.806 120.570 -0.208 0.000 2.307 33 I HA 0.132 4.286 4.170 -0.027 0.000 0.289 33 I C -0.175 175.749 176.117 -0.321 0.000 1.021 33 I CA -0.575 60.512 61.300 -0.354 0.000 1.224 33 I CB 1.215 38.853 38.000 -0.604 0.000 1.376 33 I HN 0.361 nan 8.210 nan 0.000 0.470 34 D N 5.143 125.402 120.400 -0.235 0.000 2.411 34 D HA 0.036 4.660 4.640 -0.027 0.000 0.225 34 D C 1.422 177.629 176.300 -0.155 0.000 1.156 34 D CA -0.214 53.702 54.000 -0.140 0.000 0.874 34 D CB 1.190 41.952 40.800 -0.065 0.000 1.034 34 D HN 0.657 nan 8.370 nan 0.000 0.502 35 T N 1.116 115.551 114.554 -0.199 0.000 2.929 35 T HA -0.173 4.160 4.350 -0.027 0.000 0.271 35 T C 1.346 175.920 174.700 -0.211 0.000 1.085 35 T CA 1.038 63.030 62.100 -0.181 0.000 1.125 35 T CB -0.232 68.546 68.868 -0.149 0.000 0.874 35 T HN 0.461 nan 8.240 nan 0.000 0.494 36 H N -0.057 119.022 119.070 0.015 0.000 2.544 36 H HA 0.195 4.734 4.556 -0.027 0.000 0.269 36 H C 1.943 177.274 175.328 0.006 0.000 0.970 36 H CA 1.196 57.253 56.048 0.016 0.000 1.219 36 H CB 0.118 29.884 29.762 0.007 0.000 1.421 36 H HN 0.408 nan 8.280 nan 0.000 0.555 37 T N 0.320 114.921 114.554 0.079 0.000 3.037 37 T HA 0.249 4.583 4.350 -0.027 0.000 0.252 37 T C 1.018 175.731 174.700 0.022 0.000 1.073 37 T CA 0.177 62.301 62.100 0.039 0.000 1.091 37 T CB 0.034 68.913 68.868 0.019 0.000 0.935 37 T HN 0.310 nan 8.240 nan 0.000 0.488 38 A N 2.120 124.947 122.820 0.011 0.000 2.498 38 A HA 0.348 4.652 4.320 -0.027 0.000 0.239 38 A C 0.393 178.006 177.584 0.049 0.000 1.068 38 A CA 0.127 52.189 52.037 0.041 0.000 0.766 38 A CB 0.220 19.280 19.000 0.100 0.000 1.003 38 A HN 0.054 nan 8.150 nan 0.000 0.497 39 K N 2.008 122.439 120.400 0.051 0.000 2.234 39 K HA 0.173 4.477 4.320 -0.027 0.000 0.277 39 K C -1.134 175.478 176.600 0.019 0.000 1.038 39 K CA -0.335 55.974 56.287 0.037 0.000 0.888 39 K CB 0.897 33.411 32.500 0.024 0.000 1.091 39 K HN 0.687 nan 8.250 nan 0.000 0.467 40 Y N 3.228 123.470 120.300 -0.096 0.000 2.496 40 Y HA 0.034 4.567 4.550 -0.027 0.000 0.334 40 Y C -0.348 175.501 175.900 -0.085 0.000 1.080 40 Y CA -0.280 57.731 58.100 -0.147 0.000 1.355 40 Y CB 0.453 38.818 38.460 -0.158 0.000 1.193 40 Y HN 0.441 nan 8.280 nan 0.000 0.523 41 D N 9.316 129.305 120.400 -0.684 0.000 2.441 41 D HA 0.286 4.910 4.640 -0.027 0.000 0.231 41 D C -2.032 173.801 176.300 -0.778 0.000 1.073 41 D CA -2.644 51.025 54.000 -0.551 0.000 0.850 41 D CB 1.610 42.268 40.800 -0.237 0.000 1.062 41 D HN 0.386 nan 8.370 nan 0.000 0.524 42 P HA -0.091 nan 4.420 nan 0.000 0.226 42 P C 0.801 177.972 177.300 -0.214 0.000 1.153 42 P CA 0.533 63.344 63.100 -0.481 0.000 0.777 42 P CB 0.161 31.735 31.700 -0.209 0.000 0.794 43 S N -1.749 113.840 115.700 -0.186 0.000 2.593 43 S HA 0.097 4.551 4.470 -0.027 0.000 0.217 43 S C 0.697 175.257 174.600 -0.066 0.000 0.966 43 S CA -0.308 57.836 58.200 -0.093 0.000 0.914 43 S CB -0.735 62.425 63.200 -0.068 0.000 0.776 43 S HN -0.086 nan 8.310 nan 0.000 0.523 44 L N 2.974 124.139 121.223 -0.097 0.000 2.281 44 L HA 0.452 4.775 4.340 -0.027 0.000 0.285 44 L C 0.062 176.941 176.870 0.015 0.000 1.074 44 L CA -0.039 54.786 54.840 -0.026 0.000 0.817 44 L CB 0.776 42.798 42.059 -0.062 0.000 1.168 44 L HN 0.154 nan 8.230 nan 0.000 0.434 45 K N 5.496 125.929 120.400 0.055 0.000 2.126 45 K HA 0.394 4.697 4.320 -0.027 0.000 0.257 45 K C -2.206 174.461 176.600 0.112 0.000 1.007 45 K CA -1.485 54.834 56.287 0.053 0.000 0.928 45 K CB 0.066 32.580 32.500 0.024 0.000 1.013 45 K HN 0.376 nan 8.250 nan 0.000 0.473 46 P HA 0.015 nan 4.420 nan 0.000 0.271 46 P C -0.450 176.875 177.300 0.043 0.000 1.218 46 P CA -0.086 63.073 63.100 0.098 0.000 0.780 46 P CB 0.483 32.207 31.700 0.040 0.000 0.901 47 L N 1.314 122.552 121.223 0.025 0.000 2.467 47 L HA 0.172 4.496 4.340 -0.027 0.000 0.270 47 L C 1.041 177.836 176.870 -0.125 0.000 1.205 47 L CA 0.411 55.171 54.840 -0.133 0.000 0.828 47 L CB 0.406 42.341 42.059 -0.208 0.000 1.101 47 L HN 0.415 nan 8.230 nan 0.000 0.479 48 S N 2.064 117.661 115.700 -0.173 0.000 2.653 48 S HA 0.413 4.867 4.470 -0.027 0.000 0.272 48 S C -0.776 173.685 174.600 -0.232 0.000 1.221 48 S CA -0.616 57.489 58.200 -0.159 0.000 1.149 48 S CB 0.714 63.843 63.200 -0.120 0.000 1.029 48 S HN 0.262 nan 8.310 nan 0.000 0.481 49 V N 5.035 124.778 119.914 -0.285 0.000 2.318 49 V HA 0.410 4.513 4.120 -0.027 0.000 0.271 49 V C -0.083 175.772 176.094 -0.398 0.000 1.030 49 V CA -0.423 61.596 62.300 -0.469 0.000 0.844 49 V CB 1.123 32.606 31.823 -0.566 0.000 1.015 49 V HN 0.847 nan 8.190 nan 0.000 0.460 50 S N 5.524 121.035 115.700 -0.315 0.000 2.505 50 S HA 0.462 4.915 4.470 -0.027 0.000 0.280 50 S C -0.309 174.317 174.600 0.043 0.000 1.197 50 S CA -0.390 57.736 58.200 -0.124 0.000 1.138 50 S CB 0.167 63.334 63.200 -0.054 0.000 1.010 50 S HN 0.647 nan 8.310 nan 0.000 0.480 51 Y N 1.474 121.755 120.300 -0.032 0.000 2.612 51 Y HA 0.140 4.675 4.550 -0.025 0.000 0.250 51 Y C 1.799 177.692 175.900 -0.012 0.000 1.175 51 Y CA -1.568 56.514 58.100 -0.030 0.000 1.205 51 Y CB -0.203 38.233 38.460 -0.040 0.000 1.201 51 Y HN 0.606 nan 8.280 nan 0.000 0.532 52 D N -0.196 120.276 120.400 0.120 0.000 2.218 52 D HA -0.211 4.412 4.640 -0.027 0.000 0.204 52 D C 1.104 177.444 176.300 0.066 0.000 0.976 52 D CA 1.116 55.157 54.000 0.069 0.000 0.853 52 D CB 0.253 41.073 40.800 0.035 0.000 0.939 52 D HN 0.248 nan 8.370 nan 0.000 0.481 53 Q N 0.299 120.144 119.800 0.075 0.000 2.246 53 Q HA 0.376 4.699 4.340 -0.027 0.000 0.202 53 Q C -0.131 175.922 176.000 0.088 0.000 0.883 53 Q CA -0.202 55.641 55.803 0.066 0.000 0.952 53 Q CB 0.530 29.300 28.738 0.053 0.000 1.078 53 Q HN 0.371 nan 8.270 nan 0.000 0.493 54 A N 0.060 122.946 122.820 0.109 0.000 2.531 54 A HA 0.273 4.577 4.320 -0.027 0.000 0.236 54 A C -0.156 177.560 177.584 0.220 0.000 1.062 54 A CA 0.465 52.598 52.037 0.160 0.000 0.760 54 A CB 0.245 19.324 19.000 0.133 0.000 0.995 54 A HN 0.226 nan 8.150 nan 0.000 0.501 55 T N 2.323 117.062 114.554 0.307 0.000 2.934 55 T HA 0.458 4.791 4.350 -0.027 0.000 0.328 55 T C 0.039 174.834 174.700 0.159 0.000 1.068 55 T CA -0.081 62.135 62.100 0.193 0.000 1.018 55 T CB 0.658 69.599 68.868 0.121 0.000 1.009 55 T HN 0.958 nan 8.240 nan 0.000 0.471 56 S N 3.222 118.878 115.700 -0.074 0.000 2.586 56 S HA 0.596 5.050 4.470 -0.027 0.000 0.274 56 S C 0.727 175.200 174.600 -0.212 0.000 1.281 56 S CA -0.859 57.047 58.200 -0.490 0.000 1.035 56 S CB 0.957 63.808 63.200 -0.582 0.000 0.962 56 S HN 0.585 nan 8.310 nan 0.000 0.512 57 L N 0.902 122.007 121.223 -0.197 0.000 2.600 57 L HA 0.418 4.742 4.340 -0.027 0.000 0.213 57 L C 0.760 177.606 176.870 -0.040 0.000 1.045 57 L CA -0.150 54.638 54.840 -0.086 0.000 0.863 57 L CB 0.069 42.091 42.059 -0.062 0.000 1.189 57 L HN 0.909 nan 8.230 nan 0.000 0.484 58 R N -0.691 119.780 120.500 -0.049 0.000 2.780 58 R HA 0.545 4.868 4.340 -0.027 0.000 0.280 58 R C -1.633 174.608 176.300 -0.099 0.000 1.016 58 R CA -0.700 55.400 56.100 -0.001 0.000 0.854 58 R CB 1.306 31.585 30.300 -0.035 0.000 1.293 58 R HN -0.060 nan 8.270 nan 0.000 0.483 59 I N 1.555 122.028 120.570 -0.161 0.000 2.647 59 I HA 0.699 4.852 4.170 -0.027 0.000 0.295 59 I C -1.561 174.438 176.117 -0.196 0.000 1.078 59 I CA -1.294 59.825 61.300 -0.302 0.000 1.048 59 I CB 1.861 39.466 38.000 -0.657 0.000 1.239 59 I HN 0.746 nan 8.210 nan 0.000 0.421 60 L N 4.358 125.496 121.223 -0.140 0.000 2.466 60 L HA 0.652 4.976 4.340 -0.027 0.000 0.258 60 L C -1.711 175.128 176.870 -0.052 0.000 0.973 60 L CA -0.840 53.942 54.840 -0.097 0.000 0.826 60 L CB 1.929 43.938 42.059 -0.084 0.000 1.372 60 L HN 0.524 nan 8.230 nan 0.000 0.409 61 N N 2.022 120.687 118.700 -0.058 0.000 2.439 61 N HA 0.205 4.929 4.740 -0.027 0.000 0.249 61 N C -0.299 175.162 175.510 -0.082 0.000 1.003 61 N CA -0.361 52.665 53.050 -0.039 0.000 0.942 61 N CB 0.973 39.437 38.487 -0.038 0.000 1.115 61 N HN 0.878 nan 8.380 nan 0.000 0.505 62 N N 2.903 121.509 118.700 -0.157 0.000 2.235 62 N HA 0.173 4.897 4.740 -0.027 0.000 0.209 62 N C 1.021 176.378 175.510 -0.255 0.000 1.122 62 N CA 0.277 53.192 53.050 -0.225 0.000 0.845 62 N CB 0.162 38.462 38.487 -0.312 0.000 1.004 62 N HN 0.628 nan 8.380 nan 0.000 0.499 63 G N 0.578 109.291 108.800 -0.144 0.000 2.195 63 G HA2 -0.327 3.617 3.960 -0.027 0.000 0.246 63 G HA3 -0.327 3.617 3.960 -0.027 0.000 0.246 63 G C 0.641 175.647 174.900 0.175 0.000 0.984 63 G CA 0.592 45.697 45.100 0.008 0.000 0.633 63 G HN 0.729 nan 8.290 nan 0.000 0.525 64 H N -1.354 117.823 119.070 0.178 0.000 3.440 64 H HA 0.718 5.277 4.556 0.004 0.000 0.259 64 H C 0.790 176.249 175.328 0.219 0.000 1.120 64 H CA 0.938 57.200 56.048 0.357 0.000 1.191 64 H CB 0.290 30.260 29.762 0.347 0.000 1.537 64 H HN 1.420 nan 8.280 nan 0.000 0.547 65 A N 1.173 123.955 122.820 -0.063 0.000 2.483 65 A HA 0.498 4.802 4.320 -0.027 0.000 0.306 65 A C -2.023 175.581 177.584 0.033 0.000 1.137 65 A CA -0.653 51.368 52.037 -0.027 0.000 0.626 65 A CB 0.577 19.528 19.000 -0.082 0.000 1.352 65 A HN 0.230 nan 8.150 nan 0.000 0.508 66 F N 0.112 120.098 119.950 0.060 0.000 2.507 66 F HA 0.774 5.272 4.527 -0.048 0.000 0.325 66 F C -0.656 175.140 175.800 -0.007 0.000 1.116 66 F CA -0.892 57.083 58.000 -0.043 0.000 0.930 66 F CB 1.274 40.206 39.000 -0.113 0.000 1.146 66 F HN 0.495 nan 8.300 nan 0.000 0.447 67 N N 2.251 120.985 118.700 0.056 0.000 2.321 67 N HA 0.581 5.305 4.740 -0.027 0.000 0.299 67 N C -1.687 173.723 175.510 -0.167 0.000 1.048 67 N CA -1.072 51.951 53.050 -0.045 0.000 0.836 67 N CB 2.765 41.225 38.487 -0.045 0.000 1.269 67 N HN 0.448 nan 8.380 nan 0.000 0.486 68 V N 2.333 122.008 119.914 -0.397 0.000 2.318 68 V HA 0.179 4.283 4.120 -0.027 0.000 0.271 68 V C -0.060 175.780 176.094 -0.423 0.000 1.030 68 V CA -0.449 61.484 62.300 -0.611 0.000 0.844 68 V CB 0.548 31.666 31.823 -1.176 0.000 1.015 68 V HN 0.667 nan 8.190 nan 0.000 0.460 69 E N 4.009 124.035 120.200 -0.290 0.000 2.283 69 E HA 0.683 5.017 4.350 -0.027 0.000 0.271 69 E C -1.288 175.158 176.600 -0.258 0.000 1.031 69 E CA -0.315 56.004 56.400 -0.135 0.000 0.868 69 E CB 1.555 31.204 29.700 -0.086 0.000 1.094 69 E HN 0.493 nan 8.360 nan 0.000 0.401 70 F N 0.228 120.163 119.950 -0.025 0.000 2.599 70 F HA 0.166 4.677 4.527 -0.026 0.000 0.311 70 F C -0.308 175.511 175.800 0.033 0.000 1.076 70 F CA -1.165 56.840 58.000 0.008 0.000 0.937 70 F CB 1.595 40.592 39.000 -0.005 0.000 1.282 70 F HN 0.308 nan 8.300 nan 0.000 0.460 71 D N 1.556 122.094 120.400 0.230 0.000 2.344 71 D HA 0.100 4.723 4.640 -0.027 0.000 0.253 71 D C -0.031 176.382 176.300 0.188 0.000 1.255 71 D CA -0.174 53.925 54.000 0.164 0.000 0.894 71 D CB 0.408 41.277 40.800 0.116 0.000 1.067 71 D HN 0.506 nan 8.370 nan 0.000 0.492 72 D N 1.304 121.834 120.400 0.216 0.000 2.615 72 D HA -0.040 4.584 4.640 -0.027 0.000 0.236 72 D C 0.779 177.241 176.300 0.269 0.000 1.233 72 D CA -0.228 53.923 54.000 0.251 0.000 0.829 72 D CB -0.277 40.782 40.800 0.433 0.000 1.024 72 D HN 0.193 nan 8.370 nan 0.000 0.490 73 S N -1.158 114.653 115.700 0.184 0.000 2.558 73 S HA 0.070 4.524 4.470 -0.027 0.000 0.217 73 S C 0.622 175.295 174.600 0.121 0.000 0.975 73 S CA -0.106 58.192 58.200 0.164 0.000 0.912 73 S CB -0.003 63.267 63.200 0.117 0.000 0.776 73 S HN 0.282 nan 8.310 nan 0.000 0.526 74 Q N 0.165 120.019 119.800 0.090 0.000 2.462 74 Q HA 0.318 4.642 4.340 -0.027 0.000 0.285 74 Q C -1.907 174.102 176.000 0.016 0.000 1.035 74 Q CA -0.908 54.925 55.803 0.049 0.000 0.799 74 Q CB 1.204 29.968 28.738 0.044 0.000 1.452 74 Q HN 0.034 nan 8.270 nan 0.000 0.404 75 D N 1.778 122.173 120.400 -0.009 0.000 2.669 75 D HA 0.006 4.629 4.640 -0.027 0.000 0.229 75 D C 0.297 176.597 176.300 -0.001 0.000 1.092 75 D CA 0.725 54.705 54.000 -0.034 0.000 1.175 75 D CB 0.236 41.011 40.800 -0.043 0.000 1.133 75 D HN 0.292 nan 8.370 nan 0.000 0.471 76 K N 0.259 120.669 120.400 0.016 0.000 2.121 76 K HA 0.204 4.508 4.320 -0.027 0.000 0.203 76 K C 0.679 177.312 176.600 0.056 0.000 1.041 76 K CA 0.370 56.682 56.287 0.041 0.000 0.969 76 K CB 0.530 33.068 32.500 0.063 0.000 0.799 76 K HN 0.160 nan 8.250 nan 0.000 0.456 77 A N 1.871 124.717 122.820 0.043 0.000 2.267 77 A HA 0.486 4.790 4.320 -0.027 0.000 0.315 77 A C -0.545 177.134 177.584 0.159 0.000 1.297 77 A CA -0.630 51.469 52.037 0.102 0.000 0.865 77 A CB 0.482 19.374 19.000 -0.180 0.000 1.165 77 A HN 0.061 nan 8.150 nan 0.000 0.513 78 V N 0.947 120.991 119.914 0.216 0.000 2.962 78 V HA 0.799 4.903 4.120 -0.027 0.000 0.313 78 V C -0.727 175.393 176.094 0.043 0.000 1.099 78 V CA -0.979 61.396 62.300 0.125 0.000 0.971 78 V CB 1.850 33.679 31.823 0.009 0.000 1.028 78 V HN 0.782 nan 8.190 nan 0.000 0.430 79 L N 3.225 124.421 121.223 -0.045 0.000 2.365 79 L HA 0.792 5.116 4.340 -0.027 0.000 0.273 79 L C -0.483 176.286 176.870 -0.168 0.000 1.000 79 L CA -0.459 54.230 54.840 -0.252 0.000 0.819 79 L CB 1.903 43.581 42.059 -0.635 0.000 1.284 79 L HN 1.142 nan 8.230 nan 0.000 0.418 80 K N 2.509 122.797 120.400 -0.187 0.000 2.556 80 K HA 0.820 5.123 4.320 -0.027 0.000 0.289 80 K C -0.183 176.328 176.600 -0.149 0.000 1.040 80 K CA -0.295 55.920 56.287 -0.120 0.000 0.894 80 K CB 1.478 33.942 32.500 -0.060 0.000 1.547 80 K HN 0.714 nan 8.250 nan 0.000 0.417 81 G N -0.545 108.195 108.800 -0.099 0.000 2.642 81 G HA2 0.174 4.117 3.960 -0.027 0.000 0.231 81 G HA3 0.174 4.117 3.960 -0.027 0.000 0.231 81 G C 0.573 175.401 174.900 -0.119 0.000 1.338 81 G CA 0.452 45.501 45.100 -0.086 0.000 0.883 81 G HN 1.868 nan 8.290 nan 0.000 0.570 82 G N -0.980 107.777 108.800 -0.071 0.000 2.550 82 G HA2 0.001 3.945 3.960 -0.027 0.000 0.277 82 G HA3 0.001 3.945 3.960 -0.027 0.000 0.277 82 G C -0.406 174.491 174.900 -0.005 0.000 1.190 82 G CA 1.513 46.587 45.100 -0.043 0.000 0.971 82 G HN 1.622 nan 8.290 nan 0.000 0.559 83 P HA 0.222 nan 4.420 nan 0.000 0.249 83 P C 0.792 178.060 177.300 -0.053 0.000 1.229 83 P CA 0.397 63.490 63.100 -0.012 0.000 0.788 83 P CB -0.016 31.697 31.700 0.021 0.000 1.072 84 L N 0.432 121.589 121.223 -0.109 0.000 2.399 84 L HA 0.372 4.696 4.340 -0.027 0.000 0.266 84 L C 0.340 177.221 176.870 0.019 0.000 1.114 84 L CA -0.290 54.498 54.840 -0.087 0.000 0.804 84 L CB 0.457 42.361 42.059 -0.257 0.000 1.146 84 L HN -0.204 nan 8.230 nan 0.000 0.451 85 D N 1.868 122.336 120.400 0.113 0.000 2.549 85 D HA 0.544 5.167 4.640 -0.027 0.000 0.251 85 D C 0.220 176.585 176.300 0.109 0.000 1.153 85 D CA 0.198 54.248 54.000 0.082 0.000 0.861 85 D CB 2.042 42.873 40.800 0.052 0.000 1.207 85 D HN 0.777 nan 8.370 nan 0.000 0.543 86 G N 1.864 110.695 108.800 0.051 0.000 2.610 86 G HA2 -0.146 3.798 3.960 -0.027 0.000 0.304 86 G HA3 -0.146 3.798 3.960 -0.027 0.000 0.304 86 G C -0.623 174.309 174.900 0.053 0.000 1.309 86 G CA -0.906 44.188 45.100 -0.010 0.000 0.906 86 G HN 0.409 nan 8.290 nan 0.000 0.521 87 T N 0.889 115.410 114.554 -0.056 0.000 2.794 87 T HA 0.624 4.958 4.350 -0.027 0.000 0.280 87 T C -1.084 173.513 174.700 -0.171 0.000 0.987 87 T CA 0.045 62.116 62.100 -0.048 0.000 0.993 87 T CB 1.097 69.900 68.868 -0.108 0.000 0.939 87 T HN 0.496 nan 8.240 nan 0.000 0.449 88 Y N 1.875 122.072 120.300 -0.173 0.000 2.341 88 Y HA 0.483 5.016 4.550 -0.029 0.000 0.338 88 Y C 0.753 176.538 175.900 -0.192 0.000 0.965 88 Y CA -1.161 56.830 58.100 -0.182 0.000 1.108 88 Y CB 1.227 39.609 38.460 -0.130 0.000 1.180 88 Y HN 0.370 nan 8.280 nan 0.000 0.458 89 R N 2.555 122.854 120.500 -0.335 0.000 2.368 89 R HA 0.413 4.737 4.340 -0.027 0.000 0.302 89 R C -0.915 175.284 176.300 -0.168 0.000 1.002 89 R CA -1.151 54.759 56.100 -0.318 0.000 0.929 89 R CB 1.288 31.177 30.300 -0.685 0.000 1.073 89 R HN 0.570 nan 8.270 nan 0.000 0.464 90 L N 3.997 125.167 121.223 -0.088 0.000 2.462 90 L HA 0.073 4.396 4.340 -0.027 0.000 0.272 90 L C 0.533 177.318 176.870 -0.142 0.000 1.166 90 L CA 0.850 55.472 54.840 -0.362 0.000 0.880 90 L CB 0.445 42.120 42.059 -0.640 0.000 1.142 90 L HN 0.808 nan 8.230 nan 0.000 0.473 91 I N 2.342 122.907 120.570 -0.007 0.000 3.718 91 I HA 0.182 4.336 4.170 -0.027 0.000 0.297 91 I C -0.242 175.975 176.117 0.166 0.000 1.220 91 I CA 0.052 61.452 61.300 0.166 0.000 1.381 91 I CB 0.269 38.432 38.000 0.272 0.000 1.238 91 I HN 0.907 nan 8.210 nan 0.000 0.448 92 Q N 0.310 120.176 119.800 0.110 0.000 2.804 92 Q HA 0.397 4.720 4.340 -0.027 0.000 0.302 92 Q C -1.239 174.864 176.000 0.170 0.000 0.885 92 Q CA -0.779 55.124 55.803 0.167 0.000 0.759 92 Q CB 1.362 30.142 28.738 0.070 0.000 1.465 92 Q HN 0.142 nan 8.270 nan 0.000 0.432 93 F N -1.193 118.831 119.950 0.123 0.000 2.613 93 F HA 0.917 5.431 4.527 -0.021 0.000 0.310 93 F C -1.113 174.645 175.800 -0.071 0.000 1.085 93 F CA -0.545 57.420 58.000 -0.059 0.000 0.945 93 F CB 1.986 40.934 39.000 -0.086 0.000 1.298 93 F HN 0.889 nan 8.300 nan 0.000 0.455 94 H N -0.116 119.016 119.070 0.104 0.000 2.981 94 H HA 0.635 5.178 4.556 -0.021 0.000 0.327 94 H C -2.326 172.832 175.328 -0.283 0.000 1.342 94 H CA -1.067 54.899 56.048 -0.136 0.000 1.123 94 H CB 1.728 31.430 29.762 -0.101 0.000 1.851 94 H HN 0.630 nan 8.280 nan 0.000 0.531 95 F N -0.040 119.856 119.950 -0.090 0.000 2.579 95 F HA 0.499 5.005 4.527 -0.034 0.000 0.324 95 F C 0.225 176.035 175.800 0.017 0.000 1.058 95 F CA -0.713 57.321 58.000 0.056 0.000 0.944 95 F CB 1.715 40.885 39.000 0.284 0.000 1.245 95 F HN 0.417 nan 8.300 nan 0.000 0.477 96 H N 0.087 119.470 119.070 0.521 0.000 2.600 96 H HA 0.408 4.951 4.556 -0.022 0.000 0.357 96 H C -1.437 174.214 175.328 0.538 0.000 1.106 96 H CA -0.826 55.424 56.048 0.337 0.000 1.193 96 H CB 2.285 32.213 29.762 0.278 0.000 1.594 96 H HN 0.834 nan 8.280 nan 0.000 0.526 97 W N 1.391 122.954 121.300 0.438 0.000 3.025 97 W HA 0.654 5.287 4.660 -0.045 0.000 0.343 97 W C -0.949 175.800 176.519 0.383 0.000 1.246 97 W CA -1.258 56.302 57.345 0.357 0.000 1.178 97 W CB 0.457 30.135 29.460 0.364 0.000 1.463 97 W HN 0.705 nan 8.180 nan 0.000 0.578 98 G N -0.225 108.889 108.800 0.522 0.000 2.820 98 G HA2 0.447 4.391 3.960 -0.027 0.000 0.291 98 G HA3 0.447 4.391 3.960 -0.027 0.000 0.291 98 G C 0.178 175.327 174.900 0.416 0.000 1.323 98 G CA -0.428 44.930 45.100 0.430 0.000 1.055 98 G HN 0.953 nan 8.290 nan 0.000 0.520 99 S N -1.492 114.397 115.700 0.315 0.000 2.478 99 S HA 0.263 4.716 4.470 -0.027 0.000 0.222 99 S C 0.595 175.303 174.600 0.180 0.000 1.008 99 S CA 0.272 58.618 58.200 0.243 0.000 0.928 99 S CB -0.084 63.241 63.200 0.208 0.000 0.781 99 S HN 0.194 nan 8.310 nan 0.000 0.518 100 L N 1.448 122.768 121.223 0.161 0.000 2.303 100 L HA 0.527 4.851 4.340 -0.027 0.000 0.256 100 L C 0.205 177.126 176.870 0.083 0.000 1.034 100 L CA -0.473 54.429 54.840 0.103 0.000 0.832 100 L CB 1.146 43.255 42.059 0.083 0.000 1.403 100 L HN -0.068 nan 8.230 nan 0.000 0.419 101 D N 0.859 121.288 120.400 0.047 0.000 2.264 101 D HA -0.066 4.558 4.640 -0.027 0.000 0.208 101 D C 1.716 178.016 176.300 0.001 0.000 0.966 101 D CA 1.262 55.278 54.000 0.026 0.000 0.864 101 D CB 0.218 41.024 40.800 0.010 0.000 0.933 101 D HN 0.834 nan 8.370 nan 0.000 0.499 102 G N -0.068 108.728 108.800 -0.008 0.000 2.679 102 G HA2 -0.093 3.851 3.960 -0.027 0.000 0.212 102 G HA3 -0.093 3.851 3.960 -0.027 0.000 0.212 102 G C 0.590 175.436 174.900 -0.089 0.000 1.137 102 G CA 0.209 45.279 45.100 -0.050 0.000 0.787 102 G HN 0.390 nan 8.290 nan 0.000 0.534 103 Q N -3.311 116.446 119.800 -0.073 0.000 2.511 103 Q HA 0.580 4.904 4.340 -0.027 0.000 0.289 103 Q C 0.080 175.963 176.000 -0.195 0.000 1.021 103 Q CA -0.420 55.252 55.803 -0.219 0.000 0.785 103 Q CB 1.534 30.167 28.738 -0.175 0.000 1.472 103 Q HN 0.392 nan 8.270 nan 0.000 0.411 104 G N 0.580 109.039 108.800 -0.568 0.000 3.211 104 G HA2 -0.162 3.782 3.960 -0.027 0.000 0.202 104 G HA3 -0.162 3.782 3.960 -0.027 0.000 0.202 104 G C 0.046 174.856 174.900 -0.150 0.000 1.035 104 G CA 0.104 45.044 45.100 -0.267 0.000 0.846 104 G HN 1.127 nan 8.290 nan 0.000 0.464 105 S N 0.445 116.076 115.700 -0.115 0.000 2.603 105 S HA 0.620 5.073 4.470 -0.027 0.000 0.268 105 S C 0.813 175.425 174.600 0.020 0.000 1.317 105 S CA 0.502 58.793 58.200 0.151 0.000 1.012 105 S CB 2.176 65.609 63.200 0.387 0.000 0.926 105 S HN 0.316 nan 8.310 nan 0.000 0.539 106 E N 0.676 120.991 120.200 0.192 0.000 2.057 106 E HA 0.033 4.367 4.350 -0.027 0.000 0.191 106 E C -0.060 176.522 176.600 -0.029 0.000 0.959 106 E CA 0.538 56.978 56.400 0.066 0.000 0.828 106 E CB -0.233 29.474 29.700 0.012 0.000 0.800 106 E HN 0.768 nan 8.360 nan 0.000 0.460 107 H N 0.447 119.655 119.070 0.229 0.000 2.679 107 H HA 0.139 4.678 4.556 -0.028 0.000 0.369 107 H C 0.059 175.549 175.328 0.270 0.000 1.178 107 H CA 0.490 56.674 56.048 0.227 0.000 1.419 107 H CB 0.892 30.822 29.762 0.281 0.000 1.458 107 H HN 0.039 nan 8.280 nan 0.000 0.605 108 T N -1.342 113.332 114.554 0.200 0.000 2.906 108 T HA 0.594 4.928 4.350 -0.027 0.000 0.295 108 T C -0.984 173.688 174.700 -0.047 0.000 1.061 108 T CA -1.010 61.092 62.100 0.003 0.000 1.000 108 T CB 1.161 69.975 68.868 -0.090 0.000 1.103 108 T HN 0.281 nan 8.240 nan 0.000 0.486 109 V N 2.607 122.436 119.914 -0.141 0.000 2.350 109 V HA 0.362 4.466 4.120 -0.027 0.000 0.285 109 V C -0.434 175.573 176.094 -0.145 0.000 1.014 109 V CA -0.581 61.619 62.300 -0.165 0.000 0.831 109 V CB 0.790 32.557 31.823 -0.093 0.000 1.000 109 V HN 1.128 nan 8.190 nan 0.000 0.433 110 D N 4.756 125.072 120.400 -0.140 0.000 2.708 110 D HA -0.175 4.448 4.640 -0.027 0.000 0.236 110 D C 1.081 177.326 176.300 -0.090 0.000 1.146 110 D CA 0.880 54.829 54.000 -0.084 0.000 0.662 110 D CB -0.414 40.360 40.800 -0.043 0.000 1.059 110 D HN 0.789 nan 8.370 nan 0.000 0.428 111 K N -2.604 117.731 120.400 -0.107 0.000 3.529 111 K HA -0.273 4.031 4.320 -0.027 0.000 0.313 111 K C 0.564 177.073 176.600 -0.150 0.000 1.316 111 K CA 1.522 57.744 56.287 -0.109 0.000 0.988 111 K CB -1.289 31.163 32.500 -0.081 0.000 1.252 111 K HN 0.657 nan 8.250 nan 0.000 0.438 112 K N 2.179 122.462 120.400 -0.195 0.000 2.249 112 K HA 0.192 4.495 4.320 -0.027 0.000 0.280 112 K C -0.495 175.873 176.600 -0.387 0.000 1.033 112 K CA -0.141 55.968 56.287 -0.296 0.000 0.946 112 K CB 0.653 32.937 32.500 -0.360 0.000 1.005 112 K HN -0.059 nan 8.250 nan 0.000 0.469 113 K N 3.274 123.440 120.400 -0.390 0.000 2.159 113 K HA 0.219 4.522 4.320 -0.027 0.000 0.266 113 K C -1.035 175.302 176.600 -0.438 0.000 0.975 113 K CA -0.710 55.365 56.287 -0.353 0.000 0.865 113 K CB 0.978 33.292 32.500 -0.311 0.000 1.087 113 K HN 0.393 nan 8.250 nan 0.000 0.446 114 Y N 0.003 120.181 120.300 -0.203 0.000 2.458 114 Y HA 0.213 4.746 4.550 -0.028 0.000 0.322 114 Y C 1.365 177.244 175.900 -0.035 0.000 1.259 114 Y CA -0.185 57.853 58.100 -0.104 0.000 1.302 114 Y CB 1.173 39.590 38.460 -0.072 0.000 1.314 114 Y HN 0.749 nan 8.280 nan 0.000 0.509 115 A N 0.820 123.754 122.820 0.190 0.000 2.014 115 A HA 0.400 4.704 4.320 -0.027 0.000 0.218 115 A C 0.761 178.468 177.584 0.205 0.000 1.163 115 A CA 1.517 53.634 52.037 0.132 0.000 0.652 115 A CB -0.496 18.560 19.000 0.093 0.000 0.808 115 A HN 0.746 nan 8.150 nan 0.000 0.449 116 A N -1.700 121.291 122.820 0.286 0.000 2.564 116 A HA 0.678 4.982 4.320 -0.027 0.000 0.291 116 A C -1.068 176.778 177.584 0.435 0.000 1.102 116 A CA -0.277 51.996 52.037 0.393 0.000 0.660 116 A CB 0.738 19.987 19.000 0.416 0.000 1.283 116 A HN 0.200 nan 8.150 nan 0.000 0.430 117 E N -0.215 120.260 120.200 0.458 0.000 2.304 117 E HA 0.499 4.833 4.350 -0.027 0.000 0.277 117 E C -2.065 174.646 176.600 0.185 0.000 0.898 117 E CA -0.660 55.932 56.400 0.319 0.000 0.764 117 E CB 1.871 31.740 29.700 0.282 0.000 1.216 117 E HN 0.710 nan 8.360 nan 0.000 0.419 118 L N 4.568 125.818 121.223 0.046 0.000 2.289 118 L HA 0.416 4.740 4.340 -0.027 0.000 0.285 118 L C -1.430 175.377 176.870 -0.105 0.000 1.049 118 L CA -0.021 54.666 54.840 -0.254 0.000 0.804 118 L CB 0.761 42.657 42.059 -0.272 0.000 1.195 118 L HN 0.619 nan 8.230 nan 0.000 0.428 119 H N 5.449 124.388 119.070 -0.218 0.000 2.589 119 H HA 0.493 5.032 4.556 -0.028 0.000 0.335 119 H C -1.069 174.139 175.328 -0.199 0.000 1.019 119 H CA -0.920 55.051 56.048 -0.128 0.000 1.213 119 H CB 1.430 31.156 29.762 -0.061 0.000 1.472 119 H HN 0.471 nan 8.280 nan 0.000 0.508 120 L N 4.411 125.666 121.223 0.054 0.000 2.262 120 L HA 0.265 4.588 4.340 -0.027 0.000 0.288 120 L C -0.404 176.442 176.870 -0.039 0.000 1.035 120 L CA -0.691 54.150 54.840 0.001 0.000 0.820 120 L CB 1.159 43.246 42.059 0.046 0.000 1.204 120 L HN 0.369 nan 8.230 nan 0.000 0.424 121 V N 2.707 122.575 119.914 -0.076 0.000 2.432 121 V HA 0.354 4.457 4.120 -0.027 0.000 0.275 121 V C -0.429 175.623 176.094 -0.070 0.000 1.043 121 V CA -0.577 61.739 62.300 0.028 0.000 0.925 121 V CB 0.530 32.455 31.823 0.170 0.000 0.985 121 V HN 0.639 nan 8.190 nan 0.000 0.466 122 H N 3.489 122.656 119.070 0.162 0.000 2.717 122 H HA 0.644 5.185 4.556 -0.025 0.000 0.366 122 H C -0.791 174.768 175.328 0.384 0.000 1.132 122 H CA -0.703 55.459 56.048 0.190 0.000 1.180 122 H CB 1.563 31.385 29.762 0.100 0.000 1.678 122 H HN 0.795 nan 8.280 nan 0.000 0.537 123 W N 1.292 122.831 121.300 0.398 0.000 2.736 123 W HA 0.434 5.077 4.660 -0.029 0.000 0.335 123 W C -0.629 175.911 176.519 0.035 0.000 1.059 123 W CA -0.928 56.578 57.345 0.268 0.000 1.226 123 W CB 0.922 30.534 29.460 0.255 0.000 1.416 123 W HN 0.464 nan 8.180 nan 0.000 0.505 124 N N 2.904 121.614 118.700 0.017 0.000 2.452 124 N HA -0.001 4.723 4.740 -0.027 0.000 0.266 124 N C 0.518 176.004 175.510 -0.041 0.000 1.209 124 N CA 0.577 53.303 53.050 -0.539 0.000 0.929 124 N CB 0.949 39.138 38.487 -0.496 0.000 1.063 124 N HN 0.542 nan 8.380 nan 0.000 0.472 128 Y N 2.044 122.391 120.300 0.078 0.000 2.490 128 Y HA 0.320 4.853 4.550 -0.027 0.000 0.281 128 Y C 1.844 177.769 175.900 0.041 0.000 1.174 128 Y CA 0.835 58.962 58.100 0.044 0.000 1.295 128 Y CB 0.616 39.077 38.460 0.002 0.000 1.062 128 Y HN 0.501 nan 8.280 nan 0.000 0.522 129 G N 0.657 109.600 108.800 0.238 0.000 2.451 129 G HA2 -0.383 3.561 3.960 -0.027 0.000 0.253 129 G HA3 -0.383 3.561 3.960 -0.027 0.000 0.253 129 G C -0.046 174.847 174.900 -0.012 0.000 1.033 129 G CA 1.062 46.272 45.100 0.183 0.000 0.633 129 G HN 0.555 nan 8.290 nan 0.000 0.537 130 D N -2.770 117.421 120.400 -0.349 0.000 2.639 130 D HA 0.517 5.141 4.640 -0.027 0.000 0.271 130 D C 0.487 176.206 176.300 -0.968 0.000 1.254 130 D CA -0.328 53.174 54.000 -0.830 0.000 0.810 130 D CB -0.148 40.448 40.800 -0.340 0.000 1.351 130 D HN 0.176 nan 8.370 nan 0.000 0.427 131 F N 1.053 120.260 119.950 -1.239 0.000 2.095 131 F HA 0.074 4.588 4.527 -0.023 0.000 0.298 131 F C 2.207 177.793 175.800 -0.356 0.000 1.104 131 F CA 2.460 59.968 58.000 -0.821 0.000 1.232 131 F CB -0.409 38.238 39.000 -0.588 0.000 0.987 131 F HN 0.544 nan 8.300 nan 0.000 0.475 132 G N 0.006 108.694 108.800 -0.186 0.000 2.448 132 G HA2 -0.218 3.726 3.960 -0.027 0.000 0.219 132 G HA3 -0.218 3.726 3.960 -0.027 0.000 0.219 132 G C 1.702 176.469 174.900 -0.221 0.000 1.127 132 G CA 0.672 45.682 45.100 -0.150 0.000 0.766 132 G HN 0.184 nan 8.290 nan 0.000 0.552 133 K N 0.610 120.868 120.400 -0.237 0.000 2.211 133 K HA 0.288 4.592 4.320 -0.027 0.000 0.201 133 K C 2.774 179.195 176.600 -0.299 0.000 1.052 133 K CA 0.885 57.054 56.287 -0.197 0.000 0.973 133 K CB -0.590 31.854 32.500 -0.095 0.000 0.766 133 K HN 0.218 nan 8.250 nan 0.000 0.466 134 A N 1.543 124.171 122.820 -0.321 0.000 1.898 134 A HA -0.119 4.185 4.320 -0.027 0.000 0.216 134 A C 2.227 179.562 177.584 -0.415 0.000 1.181 134 A CA 1.845 53.687 52.037 -0.326 0.000 0.620 134 A CB -0.864 18.078 19.000 -0.097 0.000 0.819 134 A HN 0.125 nan 8.150 nan 0.000 0.442 135 V N -2.247 117.371 119.914 -0.493 0.000 2.828 135 V HA -0.260 3.844 4.120 -0.027 0.000 0.260 135 V C 1.715 177.651 176.094 -0.264 0.000 1.101 135 V CA 2.236 64.298 62.300 -0.398 0.000 1.123 135 V CB -1.145 30.410 31.823 -0.448 0.000 0.704 135 V HN 0.646 nan 8.190 nan 0.000 0.493 136 Q N -0.213 119.418 119.800 -0.283 0.000 2.425 136 Q HA 0.156 4.480 4.340 -0.027 0.000 0.204 136 Q C 0.367 176.220 176.000 -0.244 0.000 0.933 136 Q CA 0.234 55.905 55.803 -0.220 0.000 0.939 136 Q CB 0.196 28.817 28.738 -0.194 0.000 1.044 136 Q HN 0.659 nan 8.270 nan 0.000 0.513 137 Q N -0.024 119.569 119.800 -0.344 0.000 2.266 137 Q HA 0.198 4.522 4.340 -0.027 0.000 0.261 137 Q C -1.967 173.930 176.000 -0.171 0.000 0.985 137 Q CA -2.192 53.402 55.803 -0.349 0.000 0.873 137 Q CB 1.134 29.390 28.738 -0.804 0.000 1.306 137 Q HN -0.094 nan 8.270 nan 0.000 0.447 138 P HA -0.099 nan 4.420 nan 0.000 0.221 138 P C 0.193 177.511 177.300 0.031 0.000 1.150 138 P CA 1.178 64.272 63.100 -0.010 0.000 0.800 138 P CB 0.331 32.040 31.700 0.015 0.000 0.787 139 D N -1.805 118.642 120.400 0.079 0.000 2.593 139 D HA 0.146 4.770 4.640 -0.027 0.000 0.241 139 D C 1.596 178.060 176.300 0.272 0.000 1.257 139 D CA -0.352 53.755 54.000 0.178 0.000 0.828 139 D CB -0.952 39.977 40.800 0.216 0.000 1.049 139 D HN 0.021 nan 8.370 nan 0.000 0.490 140 G N 0.395 109.265 108.800 0.116 0.000 2.408 140 G HA2 0.080 4.023 3.960 -0.027 0.000 0.217 140 G HA3 0.080 4.023 3.960 -0.027 0.000 0.217 140 G C 0.667 175.700 174.900 0.221 0.000 1.150 140 G CA 0.396 45.540 45.100 0.074 0.000 0.776 140 G HN 0.294 nan 8.290 nan 0.000 0.542 141 L N -0.481 120.858 121.223 0.192 0.000 2.354 141 L HA 0.741 5.064 4.340 -0.027 0.000 0.264 141 L C -0.652 176.266 176.870 0.081 0.000 1.008 141 L CA -1.180 53.800 54.840 0.234 0.000 0.819 141 L CB 2.484 44.587 42.059 0.073 0.000 1.339 141 L HN 0.041 nan 8.230 nan 0.000 0.420 142 A N 1.868 124.694 122.820 0.010 0.000 2.335 142 A HA 0.773 5.077 4.320 -0.027 0.000 0.304 142 A C -1.037 176.405 177.584 -0.237 0.000 1.118 142 A CA -0.467 51.361 52.037 -0.349 0.000 0.757 142 A CB 1.515 20.037 19.000 -0.797 0.000 1.188 142 A HN 0.352 nan 8.150 nan 0.000 0.460 143 V N 3.701 123.318 119.914 -0.496 0.000 2.448 143 V HA 0.374 4.478 4.120 -0.027 0.000 0.295 143 V C -0.241 175.674 176.094 -0.298 0.000 1.025 143 V CA -0.377 61.637 62.300 -0.478 0.000 0.859 143 V CB 1.548 32.724 31.823 -1.080 0.000 0.988 143 V HN 0.806 nan 8.190 nan 0.000 0.431 144 L N 4.300 125.499 121.223 -0.040 0.000 2.260 144 L HA 0.647 4.970 4.340 -0.027 0.000 0.289 144 L C 0.838 177.783 176.870 0.124 0.000 1.057 144 L CA -0.002 54.849 54.840 0.018 0.000 0.811 144 L CB 1.175 43.269 42.059 0.059 0.000 1.184 144 L HN 0.811 nan 8.230 nan 0.000 0.429 145 G N 5.245 114.139 108.800 0.155 0.000 2.332 145 G HA2 0.661 4.604 3.960 -0.027 0.000 0.310 145 G HA3 0.661 4.604 3.960 -0.027 0.000 0.310 145 G C -0.759 174.095 174.900 -0.078 0.000 1.123 145 G CA -0.336 44.878 45.100 0.190 0.000 0.873 145 G HN 0.483 nan 8.290 nan 0.000 0.460 146 I N 1.760 122.273 120.570 -0.095 0.000 2.478 146 I HA 0.307 4.460 4.170 -0.027 0.000 0.287 146 I C -0.812 175.234 176.117 -0.118 0.000 1.042 146 I CA -0.645 60.579 61.300 -0.128 0.000 1.067 146 I CB 1.956 39.935 38.000 -0.035 0.000 1.233 146 I HN 0.263 nan 8.210 nan 0.000 0.431 147 F N 6.256 126.197 119.950 -0.016 0.000 2.389 147 F HA 0.398 4.908 4.527 -0.028 0.000 0.337 147 F C -0.103 175.647 175.800 -0.084 0.000 1.112 147 F CA -0.407 57.511 58.000 -0.136 0.000 1.192 147 F CB 0.621 39.221 39.000 -0.665 0.000 1.185 147 F HN 0.132 nan 8.300 nan 0.000 0.552 148 L N 3.343 124.714 121.223 0.246 0.000 2.333 148 L HA 0.424 4.748 4.340 -0.027 0.000 0.280 148 L C -0.342 176.648 176.870 0.201 0.000 1.004 148 L CA -0.781 54.173 54.840 0.189 0.000 0.820 148 L CB 1.673 43.849 42.059 0.195 0.000 1.247 148 L HN 0.582 nan 8.230 nan 0.000 0.416 149 K N 2.185 122.684 120.400 0.165 0.000 2.208 149 K HA 0.807 5.110 4.320 -0.027 0.000 0.247 149 K C -1.127 175.527 176.600 0.090 0.000 0.953 149 K CA -0.905 55.498 56.287 0.192 0.000 0.837 149 K CB 2.035 34.675 32.500 0.233 0.000 1.131 149 K HN 0.169 nan 8.250 nan 0.000 0.431 150 V N 1.894 121.845 119.914 0.062 0.000 2.432 150 V HA 0.469 4.572 4.120 -0.027 0.000 0.271 150 V C 0.534 176.640 176.094 0.020 0.000 1.046 150 V CA 0.452 62.762 62.300 0.017 0.000 0.945 150 V CB 0.269 32.090 31.823 -0.002 0.000 0.992 150 V HN 1.115 nan 8.190 nan 0.000 0.471 151 G N 3.565 112.372 108.800 0.012 0.000 3.218 151 G HA2 0.244 4.187 3.960 -0.027 0.000 0.143 151 G HA3 0.244 4.187 3.960 -0.027 0.000 0.143 151 G C -0.265 174.639 174.900 0.006 0.000 1.220 151 G CA -0.107 45.001 45.100 0.013 0.000 1.382 151 G HN 0.556 nan 8.290 nan 0.000 0.682 152 S N 0.941 116.648 115.700 0.012 0.000 2.580 152 S HA 0.618 5.071 4.470 -0.027 0.000 0.274 152 S C 0.646 175.252 174.600 0.010 0.000 1.329 152 S CA 0.152 58.358 58.200 0.010 0.000 1.036 152 S CB 1.380 64.589 63.200 0.014 0.000 0.919 152 S HN 1.173 nan 8.310 nan 0.000 0.515 153 A N 1.716 124.541 122.820 0.008 0.000 2.466 153 A HA 0.368 4.672 4.320 -0.027 0.000 0.238 153 A C 0.235 177.836 177.584 0.028 0.000 1.074 153 A CA -0.044 52.000 52.037 0.011 0.000 0.774 153 A CB -0.031 18.975 19.000 0.011 0.000 1.015 153 A HN 0.618 nan 8.150 nan 0.000 0.498 154 K N 2.718 123.142 120.400 0.040 0.000 2.389 154 K HA 0.430 4.734 4.320 -0.027 0.000 0.261 154 K C -2.061 174.588 176.600 0.083 0.000 1.014 154 K CA -2.209 54.117 56.287 0.065 0.000 0.920 154 K CB 1.260 33.811 32.500 0.086 0.000 1.149 154 K HN 0.314 nan 8.250 nan 0.000 0.444 155 P HA -0.142 nan 4.420 nan 0.000 0.216 155 P C 0.994 178.362 177.300 0.114 0.000 1.153 155 P CA 1.303 64.448 63.100 0.076 0.000 0.858 155 P CB 0.155 31.887 31.700 0.053 0.000 0.789 156 G N -0.673 108.202 108.800 0.124 0.000 2.625 156 G HA2 -0.147 3.796 3.960 -0.027 0.000 0.214 156 G HA3 -0.147 3.796 3.960 -0.027 0.000 0.214 156 G C 1.306 176.406 174.900 0.334 0.000 1.132 156 G CA 0.152 45.356 45.100 0.173 0.000 0.782 156 G HN 0.272 nan 8.290 nan 0.000 0.538 157 L N -0.474 120.921 121.223 0.286 0.000 2.477 157 L HA 0.327 4.651 4.340 -0.027 0.000 0.220 157 L C 2.432 179.471 176.870 0.280 0.000 1.106 157 L CA 0.919 55.965 54.840 0.344 0.000 0.851 157 L CB 0.112 42.333 42.059 0.270 0.000 0.994 157 L HN 0.162 nan 8.230 nan 0.000 0.462 158 Q N 0.355 120.282 119.800 0.212 0.000 2.135 158 Q HA -0.229 4.094 4.340 -0.027 0.000 0.204 158 Q C 2.078 178.180 176.000 0.169 0.000 0.981 158 Q CA 1.847 57.740 55.803 0.149 0.000 0.856 158 Q CB -0.104 28.699 28.738 0.108 0.000 0.902 158 Q HN 0.453 nan 8.270 nan 0.000 0.425 159 K N -0.993 119.563 120.400 0.260 0.000 2.152 159 K HA -0.112 4.191 4.320 -0.027 0.000 0.206 159 K C 1.880 178.671 176.600 0.319 0.000 1.048 159 K CA 1.360 57.830 56.287 0.304 0.000 0.933 159 K CB -0.020 32.737 32.500 0.428 0.000 0.721 159 K HN 0.112 nan 8.250 nan 0.000 0.447 160 V N 0.473 120.536 119.914 0.248 0.000 2.379 160 V HA -0.175 3.929 4.120 -0.027 0.000 0.245 160 V C 2.195 178.193 176.094 -0.160 0.000 1.044 160 V CA 1.186 63.479 62.300 -0.011 0.000 1.036 160 V CB -0.077 31.771 31.823 0.040 0.000 0.664 160 V HN 0.067 nan 8.190 nan 0.000 0.453 161 V N 0.244 120.139 119.914 -0.031 0.000 2.295 161 V HA -0.246 3.858 4.120 -0.027 0.000 0.246 161 V C 2.291 178.327 176.094 -0.097 0.000 1.049 161 V CA 2.259 64.517 62.300 -0.070 0.000 1.024 161 V CB -0.595 31.242 31.823 0.024 0.000 0.648 161 V HN 0.556 nan 8.190 nan 0.000 0.447 162 D N -0.565 119.817 120.400 -0.030 0.000 2.221 162 D HA -0.136 4.488 4.640 -0.027 0.000 0.204 162 D C 1.888 178.153 176.300 -0.059 0.000 0.982 162 D CA 1.285 55.270 54.000 -0.025 0.000 0.857 162 D CB -0.167 40.649 40.800 0.026 0.000 0.934 162 D HN 0.372 nan 8.370 nan 0.000 0.475 163 V N 0.499 120.357 119.914 -0.093 0.000 3.541 163 V HA -0.014 4.089 4.120 -0.027 0.000 0.267 163 V C 2.049 177.990 176.094 -0.254 0.000 1.213 163 V CA 0.355 62.571 62.300 -0.140 0.000 1.149 163 V CB -0.247 31.511 31.823 -0.109 0.000 0.822 163 V HN 0.145 nan 8.190 nan 0.000 0.462 164 L N -0.237 120.786 121.223 -0.334 0.000 2.127 164 L HA -0.187 4.137 4.340 -0.027 0.000 0.211 164 L C 2.301 179.023 176.870 -0.247 0.000 1.089 164 L CA 1.831 56.429 54.840 -0.403 0.000 0.757 164 L CB -0.707 41.063 42.059 -0.481 0.000 0.899 164 L HN 0.334 nan 8.230 nan 0.000 0.434 165 D N -0.217 120.078 120.400 -0.174 0.000 2.149 165 D HA -0.145 4.479 4.640 -0.027 0.000 0.198 165 D C 2.313 178.548 176.300 -0.107 0.000 0.990 165 D CA 1.443 55.374 54.000 -0.116 0.000 0.839 165 D CB 0.005 40.756 40.800 -0.081 0.000 0.948 165 D HN 0.207 nan 8.370 nan 0.000 0.460 166 S N -0.054 115.577 115.700 -0.116 0.000 2.474 166 S HA -0.049 4.404 4.470 -0.027 0.000 0.235 166 S C 1.580 176.113 174.600 -0.112 0.000 0.997 166 S CA 0.380 58.520 58.200 -0.099 0.000 0.949 166 S CB -0.079 63.067 63.200 -0.091 0.000 0.766 166 S HN 0.486 nan 8.310 nan 0.000 0.517 167 I N -1.913 118.566 120.570 -0.151 0.000 3.083 167 I HA 0.476 4.630 4.170 -0.027 0.000 0.336 167 I C 0.863 176.904 176.117 -0.126 0.000 1.497 167 I CA -0.571 60.644 61.300 -0.141 0.000 0.936 167 I CB 0.447 38.337 38.000 -0.183 0.000 1.671 167 I HN -0.162 nan 8.210 nan 0.000 0.535 168 K N 1.752 122.091 120.400 -0.102 0.000 2.074 168 K HA -0.098 4.206 4.320 -0.027 0.000 0.209 168 K C 0.983 177.553 176.600 -0.049 0.000 1.048 168 K CA 2.126 58.366 56.287 -0.077 0.000 0.926 168 K CB 0.015 32.480 32.500 -0.058 0.000 0.713 168 K HN 0.737 nan 8.250 nan 0.000 0.444 169 T N -1.997 112.532 114.554 -0.041 0.000 2.949 169 T HA 0.254 4.588 4.350 -0.027 0.000 0.287 169 T C -0.621 174.066 174.700 -0.023 0.000 1.034 169 T CA -1.114 60.975 62.100 -0.020 0.000 1.018 169 T CB 1.628 70.489 68.868 -0.011 0.000 1.135 169 T HN 0.105 nan 8.240 nan 0.000 0.532 170 K N 0.017 120.413 120.400 -0.007 0.000 2.447 170 K HA 0.368 4.672 4.320 -0.027 0.000 0.281 170 K C 1.335 177.920 176.600 -0.026 0.000 1.031 170 K CA 1.110 57.388 56.287 -0.014 0.000 1.019 170 K CB -0.557 31.945 32.500 0.003 0.000 0.918 170 K HN 1.113 nan 8.250 nan 0.000 0.476 171 G N 3.033 111.810 108.800 -0.038 0.000 2.213 171 G HA2 -0.190 3.753 3.960 -0.027 0.000 0.236 171 G HA3 -0.190 3.753 3.960 -0.027 0.000 0.236 171 G C -0.347 174.528 174.900 -0.042 0.000 0.991 171 G CA -0.250 44.828 45.100 -0.038 0.000 0.629 171 G HN 0.533 nan 8.290 nan 0.000 0.517 172 K N 1.413 121.785 120.400 -0.048 0.000 2.270 172 K HA 0.627 4.931 4.320 -0.027 0.000 0.276 172 K C 0.430 176.988 176.600 -0.070 0.000 1.023 172 K CA 0.592 56.845 56.287 -0.056 0.000 0.955 172 K CB 1.496 33.959 32.500 -0.062 0.000 0.975 172 K HN 0.886 nan 8.250 nan 0.000 0.471 173 S N -0.606 115.052 115.700 -0.070 0.000 2.579 173 S HA 0.843 5.296 4.470 -0.027 0.000 0.272 173 S C -1.318 173.239 174.600 -0.072 0.000 1.141 173 S CA -1.033 57.118 58.200 -0.080 0.000 0.843 173 S CB 2.145 65.305 63.200 -0.066 0.000 1.122 173 S HN 0.629 nan 8.310 nan 0.000 0.468 174 A N 1.179 123.952 122.820 -0.079 0.000 2.488 174 A HA 0.689 4.993 4.320 -0.027 0.000 0.298 174 A C -1.322 176.264 177.584 0.002 0.000 1.044 174 A CA -0.792 51.219 52.037 -0.044 0.000 0.693 174 A CB 0.899 19.865 19.000 -0.056 0.000 1.272 174 A HN 0.767 nan 8.150 nan 0.000 0.402 175 D N 0.500 120.914 120.400 0.022 0.000 2.525 175 D HA 0.260 4.884 4.640 -0.027 0.000 0.235 175 D C -0.904 175.479 176.300 0.139 0.000 1.137 175 D CA 1.562 55.589 54.000 0.044 0.000 0.868 175 D CB 0.229 41.039 40.800 0.017 0.000 1.180 175 D HN 0.370 nan 8.370 nan 0.000 0.465 176 F N 1.834 121.726 119.950 -0.095 0.000 2.946 176 F HA 0.103 4.621 4.527 -0.015 0.000 0.375 176 F C -0.236 175.514 175.800 -0.084 0.000 1.320 176 F CA -0.508 57.433 58.000 -0.099 0.000 1.181 176 F CB 0.373 39.275 39.000 -0.162 0.000 2.051 176 F HN 0.150 nan 8.300 nan 0.000 0.622 177 T N -1.185 113.247 114.554 -0.203 0.000 2.927 177 T HA 0.380 4.714 4.350 -0.027 0.000 0.281 177 T C 0.414 174.984 174.700 -0.216 0.000 0.998 177 T CA -0.112 61.883 62.100 -0.176 0.000 1.019 177 T CB 1.324 70.139 68.868 -0.088 0.000 1.061 177 T HN 0.488 nan 8.240 nan 0.000 0.518 178 N N -1.479 117.147 118.700 -0.122 0.000 2.741 178 N HA -0.183 4.540 4.740 -0.027 0.000 0.250 178 N C -0.999 174.456 175.510 -0.092 0.000 1.115 178 N CA 0.561 53.559 53.050 -0.086 0.000 0.724 178 N CB -1.907 36.533 38.487 -0.078 0.000 1.090 178 N HN 0.652 nan 8.380 nan 0.000 0.558 179 F N 1.604 121.418 119.950 -0.227 0.000 2.411 179 F HA 0.339 4.855 4.527 -0.019 0.000 0.355 179 F C 0.175 176.033 175.800 0.097 0.000 1.117 179 F CA -0.948 56.968 58.000 -0.140 0.000 1.139 179 F CB 0.720 39.562 39.000 -0.262 0.000 1.120 179 F HN -0.043 nan 8.300 nan 0.000 0.493 180 D N 8.922 128.845 120.400 -0.795 0.000 2.373 180 D HA 0.267 4.891 4.640 -0.027 0.000 0.227 180 D C -1.724 174.243 176.300 -0.555 0.000 1.091 180 D CA -2.412 51.325 54.000 -0.440 0.000 0.840 180 D CB 1.844 42.494 40.800 -0.251 0.000 1.060 180 D HN 0.283 nan 8.370 nan 0.000 0.502 181 P HA -0.108 nan 4.420 nan 0.000 0.222 181 P C 1.091 178.441 177.300 0.083 0.000 1.147 181 P CA 0.611 63.772 63.100 0.101 0.000 0.790 181 P CB 0.393 32.095 31.700 0.004 0.000 0.780 182 R N -0.275 120.273 120.500 0.081 0.000 2.159 182 R HA -0.049 4.274 4.340 -0.027 0.000 0.237 182 R C 2.471 178.787 176.300 0.027 0.000 1.131 182 R CA 1.374 57.523 56.100 0.083 0.000 0.982 182 R CB -1.145 29.189 30.300 0.057 0.000 0.868 182 R HN 0.254 nan 8.270 nan 0.000 0.453 183 G N 0.311 109.099 108.800 -0.020 0.000 2.679 183 G HA2 -0.094 3.850 3.960 -0.027 0.000 0.212 183 G HA3 -0.094 3.850 3.960 -0.027 0.000 0.212 183 G C 1.162 176.107 174.900 0.074 0.000 1.137 183 G CA 0.139 45.245 45.100 0.010 0.000 0.787 183 G HN 0.181 nan 8.290 nan 0.000 0.534 184 L N -0.210 121.063 121.223 0.084 0.000 2.616 184 L HA 0.385 4.709 4.340 -0.027 0.000 0.229 184 L C 0.583 177.487 176.870 0.056 0.000 1.110 184 L CA -0.211 54.684 54.840 0.092 0.000 0.884 184 L CB 0.101 42.188 42.059 0.046 0.000 1.115 184 L HN 0.036 nan 8.230 nan 0.000 0.481 185 L N 2.035 123.285 121.223 0.044 0.000 2.350 185 L HA 0.323 4.646 4.340 -0.027 0.000 0.275 185 L C -1.840 175.038 176.870 0.014 0.000 1.099 185 L CA -1.814 53.039 54.840 0.022 0.000 0.808 185 L CB 0.505 42.571 42.059 0.010 0.000 1.149 185 L HN -0.136 nan 8.230 nan 0.000 0.442 186 P HA 0.039 nan 4.420 nan 0.000 0.274 186 P C 0.163 177.452 177.300 -0.018 0.000 1.256 186 P CA -0.446 62.652 63.100 -0.004 0.000 0.795 186 P CB 0.906 32.599 31.700 -0.010 0.000 1.038 187 E N 0.197 120.384 120.200 -0.021 0.000 2.110 187 E HA -0.090 4.243 4.350 -0.027 0.000 0.193 187 E C 0.390 176.963 176.600 -0.043 0.000 0.988 187 E CA 0.670 57.053 56.400 -0.029 0.000 0.804 187 E CB 0.078 29.764 29.700 -0.025 0.000 0.745 187 E HN 0.371 nan 8.360 nan 0.000 0.458 188 S N -0.604 115.061 115.700 -0.058 0.000 2.578 188 S HA 0.327 4.780 4.470 -0.027 0.000 0.283 188 S C 0.452 175.008 174.600 -0.074 0.000 1.195 188 S CA -0.722 57.430 58.200 -0.080 0.000 1.050 188 S CB 1.181 64.306 63.200 -0.124 0.000 1.012 188 S HN 0.308 nan 8.310 nan 0.000 0.511 189 L N 2.235 123.422 121.223 -0.059 0.000 2.728 189 L HA 0.299 4.622 4.340 -0.027 0.000 0.238 189 L C -0.214 176.692 176.870 0.059 0.000 1.143 189 L CA -0.170 54.661 54.840 -0.014 0.000 0.937 189 L CB 0.046 42.096 42.059 -0.014 0.000 1.225 189 L HN 0.533 nan 8.230 nan 0.000 0.507 190 D N 1.260 121.613 120.400 -0.078 0.000 2.455 190 D HA 0.211 4.835 4.640 -0.027 0.000 0.241 190 D C -0.444 175.759 176.300 -0.161 0.000 1.138 190 D CA 0.725 54.606 54.000 -0.199 0.000 0.877 190 D CB 0.679 41.173 40.800 -0.510 0.000 1.187 190 D HN 0.112 nan 8.370 nan 0.000 0.451 191 Y N -1.136 119.078 120.300 -0.144 0.000 2.689 191 Y HA 0.630 5.164 4.550 -0.027 0.000 0.333 191 Y C -1.311 174.553 175.900 -0.060 0.000 1.190 191 Y CA -1.474 56.547 58.100 -0.131 0.000 1.063 191 Y CB 1.092 39.536 38.460 -0.027 0.000 1.294 191 Y HN 0.217 nan 8.280 nan 0.000 0.466 192 W N 0.653 122.215 121.300 0.436 0.000 2.639 192 W HA 0.642 5.285 4.660 -0.028 0.000 0.347 192 W C -0.658 176.114 176.519 0.422 0.000 1.067 192 W CA -0.699 56.842 57.345 0.327 0.000 1.218 192 W CB 2.239 31.861 29.460 0.270 0.000 1.393 192 W HN 0.720 nan 8.180 nan 0.000 0.557 193 T N 1.849 116.750 114.554 0.579 0.000 2.900 193 T HA 0.674 5.008 4.350 -0.027 0.000 0.303 193 T C -1.853 173.108 174.700 0.434 0.000 1.142 193 T CA -0.256 62.106 62.100 0.436 0.000 1.007 193 T CB 1.604 70.676 68.868 0.341 0.000 1.156 193 T HN 0.351 nan 8.240 nan 0.000 0.490 194 Y N 1.479 121.912 120.300 0.222 0.000 2.573 194 Y HA 0.691 5.225 4.550 -0.028 0.000 0.328 194 Y C -3.304 172.727 175.900 0.217 0.000 1.170 194 Y CA -2.259 55.952 58.100 0.186 0.000 1.078 194 Y CB 0.630 39.184 38.460 0.156 0.000 1.341 194 Y HN 0.457 nan 8.280 nan 0.000 0.459 195 P HA 0.523 nan 4.420 nan 0.000 0.281 195 P C -0.310 177.085 177.300 0.159 0.000 1.252 195 P CA 0.565 63.713 63.100 0.081 0.000 0.778 195 P CB 1.806 33.580 31.700 0.123 0.000 0.895 196 G N 1.369 110.253 108.800 0.139 0.000 2.772 196 G HA2 0.605 4.549 3.960 -0.027 0.000 0.284 196 G HA3 0.605 4.549 3.960 -0.027 0.000 0.284 196 G C -1.082 174.000 174.900 0.304 0.000 1.217 196 G CA -0.300 44.996 45.100 0.327 0.000 0.831 196 G HN 0.671 nan 8.290 nan 0.000 0.523 197 S N -1.404 114.547 115.700 0.419 0.000 2.704 197 S HA 0.729 5.183 4.470 -0.027 0.000 0.296 197 S C -0.328 174.503 174.600 0.385 0.000 1.138 197 S CA -0.745 57.636 58.200 0.302 0.000 0.875 197 S CB 1.124 64.447 63.200 0.204 0.000 1.151 197 S HN 0.669 nan 8.310 nan 0.000 0.500 198 L N 0.968 122.317 121.223 0.210 0.000 2.514 198 L HA 0.114 4.438 4.340 -0.027 0.000 0.280 198 L C 0.977 178.010 176.870 0.271 0.000 1.223 198 L CA -0.552 54.420 54.840 0.221 0.000 0.864 198 L CB 0.177 42.288 42.059 0.087 0.000 1.118 198 L HN 0.912 nan 8.230 nan 0.000 0.494 199 C N 0.893 120.425 119.300 0.387 0.000 2.576 199 C HA 0.052 4.496 4.460 -0.027 0.000 0.267 199 C C 1.234 176.387 174.990 0.272 0.000 1.364 199 C CA 0.596 59.828 59.018 0.357 0.000 1.723 199 C CB -1.175 26.842 27.740 0.463 0.000 1.778 199 C HN 0.914 nan 8.230 nan 0.000 0.572 200 T N -3.251 111.328 114.554 0.042 0.000 2.865 200 T HA 0.477 4.810 4.350 -0.027 0.000 0.294 200 T C -3.275 170.946 174.700 -0.798 0.000 1.119 200 T CA -1.758 60.066 62.100 -0.461 0.000 1.007 200 T CB 1.471 70.037 68.868 -0.504 0.000 1.225 200 T HN -0.279 nan 8.240 nan 0.000 0.515 201 P HA 0.119 nan 4.420 nan 0.000 0.266 201 P C -1.626 175.089 177.300 -0.975 0.000 1.186 201 P CA -0.948 61.144 63.100 -1.681 0.000 0.767 201 P CB -0.052 29.940 31.700 -2.848 0.000 0.820 202 P HA -0.044 nan 4.420 nan 0.000 0.242 202 P C 0.302 177.372 177.300 -0.383 0.000 1.198 202 P CA 0.428 63.172 63.100 -0.594 0.000 0.756 202 P CB -0.306 31.289 31.700 -0.175 0.000 0.911 203 L N -2.616 118.390 121.223 -0.362 0.000 3.905 203 L HA -0.212 4.111 4.340 -0.027 0.000 0.437 203 L C 0.484 177.333 176.870 -0.034 0.000 1.152 203 L CA 0.077 54.830 54.840 -0.144 0.000 0.935 203 L CB -2.090 39.904 42.059 -0.108 0.000 1.841 203 L HN 0.108 nan 8.230 nan 0.000 0.998 204 L N 0.438 121.637 121.223 -0.041 0.000 2.490 204 L HA -0.005 4.319 4.340 -0.027 0.000 0.274 204 L C 1.235 178.116 176.870 0.018 0.000 1.201 204 L CA 0.430 55.261 54.840 -0.015 0.000 0.869 204 L CB 0.116 42.146 42.059 -0.048 0.000 1.123 204 L HN 0.164 nan 8.230 nan 0.000 0.484 205 E N 2.307 122.522 120.200 0.026 0.000 2.122 205 E HA 0.079 4.412 4.350 -0.027 0.000 0.288 205 E C 0.265 176.879 176.600 0.024 0.000 1.260 205 E CA -0.265 56.166 56.400 0.052 0.000 1.344 205 E CB 0.114 29.851 29.700 0.061 0.000 1.337 205 E HN 0.748 nan 8.360 nan 0.000 0.484 206 C N -1.360 117.941 119.300 0.001 0.000 3.385 206 C HA 0.401 4.845 4.460 -0.027 0.000 0.288 206 C C 0.555 175.523 174.990 -0.036 0.000 1.429 206 C CA -0.650 58.347 59.018 -0.034 0.000 1.778 206 C CB -0.994 26.691 27.740 -0.091 0.000 2.503 206 C HN 0.110 nan 8.230 nan 0.000 0.646 207 V N 1.606 121.494 119.914 -0.045 0.000 2.547 207 V HA 0.496 4.600 4.120 -0.027 0.000 0.299 207 V C 0.086 176.064 176.094 -0.193 0.000 1.040 207 V CA 0.238 62.428 62.300 -0.183 0.000 0.913 207 V CB 1.770 33.358 31.823 -0.392 0.000 0.992 207 V HN 0.391 nan 8.190 nan 0.000 0.449 208 T N 3.805 118.195 114.554 -0.274 0.000 2.801 208 T HA 0.319 4.653 4.350 -0.027 0.000 0.306 208 T C -0.640 173.822 174.700 -0.396 0.000 1.020 208 T CA -0.061 61.889 62.100 -0.250 0.000 0.948 208 T CB 0.027 68.764 68.868 -0.219 0.000 0.962 208 T HN 0.561 nan 8.240 nan 0.000 0.465 209 W N 3.728 124.803 121.300 -0.375 0.000 2.287 209 W HA 0.561 5.202 4.660 -0.031 0.000 0.313 209 W C 0.015 176.390 176.519 -0.241 0.000 1.267 209 W CA -0.752 56.367 57.345 -0.376 0.000 1.201 209 W CB 0.549 29.598 29.460 -0.686 0.000 1.196 209 W HN 0.451 nan 8.180 nan 0.000 0.536 210 I N 4.765 125.358 120.570 0.039 0.000 2.466 210 I HA 0.197 4.350 4.170 -0.027 0.000 0.279 210 I C -0.824 175.350 176.117 0.096 0.000 1.033 210 I CA -0.888 60.407 61.300 -0.008 0.000 1.123 210 I CB 0.851 38.681 38.000 -0.284 0.000 1.237 210 I HN -0.086 nan 8.210 nan 0.000 0.460 211 V N 6.359 126.407 119.914 0.223 0.000 2.370 211 V HA 0.353 4.456 4.120 -0.027 0.000 0.279 211 V C 0.326 176.575 176.094 0.257 0.000 1.029 211 V CA -0.664 61.737 62.300 0.169 0.000 0.870 211 V CB 1.629 33.549 31.823 0.162 0.000 0.984 211 V HN 0.443 nan 8.190 nan 0.000 0.451 212 L N 4.599 125.874 121.223 0.086 0.000 2.349 212 L HA 0.300 4.624 4.340 -0.027 0.000 0.275 212 L C 1.569 178.490 176.870 0.086 0.000 1.115 212 L CA 0.229 55.099 54.840 0.051 0.000 0.820 212 L CB 0.924 42.978 42.059 -0.008 0.000 1.135 212 L HN 0.786 nan 8.230 nan 0.000 0.445 213 K N 2.746 123.056 120.400 -0.152 0.000 2.097 213 K HA -0.104 4.200 4.320 -0.027 0.000 0.205 213 K C 0.622 177.223 176.600 0.002 0.000 1.050 213 K CA 1.015 57.158 56.287 -0.240 0.000 0.938 213 K CB 0.278 32.260 32.500 -0.863 0.000 0.718 213 K HN 0.631 nan 8.250 nan 0.000 0.442 214 E N 2.203 122.365 120.200 -0.064 0.000 2.194 214 E HA 0.171 4.504 4.350 -0.027 0.000 0.284 214 E C -2.410 174.204 176.600 0.023 0.000 1.035 214 E CA -2.836 53.550 56.400 -0.024 0.000 0.836 214 E CB 1.038 30.698 29.700 -0.067 0.000 1.070 214 E HN 0.139 nan 8.360 nan 0.000 0.401 215 P HA 0.174 nan 4.420 nan 0.000 0.277 215 P C -0.412 176.909 177.300 0.034 0.000 1.240 215 P CA -0.265 62.842 63.100 0.012 0.000 0.798 215 P CB 0.601 32.254 31.700 -0.078 0.000 0.979 216 I N -1.412 119.189 120.570 0.052 0.000 2.577 216 I HA 0.636 4.789 4.170 -0.027 0.000 0.305 216 I C -0.246 175.913 176.117 0.070 0.000 0.986 216 I CA -0.787 60.549 61.300 0.060 0.000 1.189 216 I CB 1.820 39.864 38.000 0.073 0.000 1.355 216 I HN 0.215 nan 8.210 nan 0.000 0.476 217 S N 4.601 120.336 115.700 0.059 0.000 2.549 217 S HA 0.828 5.282 4.470 -0.027 0.000 0.297 217 S C -0.216 174.408 174.600 0.039 0.000 1.115 217 S CA -0.645 57.587 58.200 0.053 0.000 1.059 217 S CB 1.790 65.017 63.200 0.045 0.000 1.046 217 S HN 0.914 nan 8.310 nan 0.000 0.506 218 V N -1.066 118.857 119.914 0.015 0.000 3.102 218 V HA 0.907 5.011 4.120 -0.027 0.000 0.312 218 V C -0.023 176.048 176.094 -0.039 0.000 1.135 218 V CA -0.924 61.364 62.300 -0.020 0.000 1.022 218 V CB 1.400 33.182 31.823 -0.069 0.000 1.056 218 V HN 1.130 nan 8.190 nan 0.000 0.436 219 S N 0.840 116.510 115.700 -0.051 0.000 2.632 219 S HA 0.338 4.792 4.470 -0.027 0.000 0.271 219 S C 1.264 175.814 174.600 -0.083 0.000 1.260 219 S CA 0.386 58.556 58.200 -0.049 0.000 1.010 219 S CB 1.274 64.455 63.200 -0.032 0.000 0.965 219 S HN 1.315 nan 8.310 nan 0.000 0.534 220 S N 1.179 116.843 115.700 -0.061 0.000 2.387 220 S HA -0.170 4.284 4.470 -0.027 0.000 0.230 220 S C 1.916 176.466 174.600 -0.084 0.000 1.035 220 S CA 1.761 59.921 58.200 -0.067 0.000 1.014 220 S CB -0.724 62.453 63.200 -0.038 0.000 0.836 220 S HN 0.842 nan 8.310 nan 0.000 0.466 221 E N 0.859 121.018 120.200 -0.068 0.000 2.106 221 E HA -0.179 4.154 4.350 -0.027 0.000 0.192 221 E C 2.087 178.631 176.600 -0.094 0.000 0.984 221 E CA 0.941 57.303 56.400 -0.063 0.000 0.806 221 E CB -0.682 28.994 29.700 -0.040 0.000 0.750 221 E HN 0.660 nan 8.360 nan 0.000 0.458 222 Q N 0.636 120.364 119.800 -0.120 0.000 2.079 222 Q HA -0.060 4.264 4.340 -0.027 0.000 0.200 222 Q C 2.444 178.233 176.000 -0.351 0.000 0.974 222 Q CA 1.441 57.144 55.803 -0.167 0.000 0.840 222 Q CB -0.102 28.544 28.738 -0.152 0.000 0.898 222 Q HN 0.216 nan 8.270 nan 0.000 0.430 223 V N 0.628 120.275 119.914 -0.446 0.000 2.548 223 V HA -0.184 3.920 4.120 -0.027 0.000 0.249 223 V C 1.956 177.826 176.094 -0.373 0.000 1.055 223 V CA 1.075 62.965 62.300 -0.684 0.000 1.065 223 V CB -0.276 31.241 31.823 -0.509 0.000 0.681 223 V HN 0.338 nan 8.190 nan 0.000 0.462 224 L N -0.025 121.080 121.223 -0.198 0.000 2.013 224 L HA -0.272 4.051 4.340 -0.027 0.000 0.212 224 L C 2.724 179.550 176.870 -0.073 0.000 1.073 224 L CA 2.435 57.218 54.840 -0.095 0.000 0.753 224 L CB -0.563 41.458 42.059 -0.063 0.000 0.890 224 L HN 0.300 nan 8.230 nan 0.000 0.432 225 K N -1.084 119.270 120.400 -0.077 0.000 2.209 225 K HA -0.167 4.137 4.320 -0.027 0.000 0.204 225 K C 1.968 178.547 176.600 -0.035 0.000 1.048 225 K CA 1.127 57.385 56.287 -0.048 0.000 0.940 225 K CB -0.132 32.341 32.500 -0.044 0.000 0.729 225 K HN 0.110 nan 8.250 nan 0.000 0.451 226 F N 1.251 120.943 119.950 -0.430 0.000 2.146 226 F HA -0.066 4.453 4.527 -0.014 0.000 0.298 226 F C 1.981 177.533 175.800 -0.414 0.000 1.096 226 F CA 1.058 58.618 58.000 -0.733 0.000 1.275 226 F CB -0.483 37.675 39.000 -1.403 0.000 1.008 226 F HN -0.095 nan 8.300 nan 0.000 0.480 227 R N 0.158 120.654 120.500 -0.007 0.000 2.341 227 R HA -0.103 4.221 4.340 -0.027 0.000 0.213 227 R C 1.594 177.973 176.300 0.132 0.000 1.082 227 R CA 0.610 56.831 56.100 0.201 0.000 1.017 227 R CB -0.290 30.103 30.300 0.155 0.000 0.860 227 R HN 0.282 nan 8.270 nan 0.000 0.473 228 K N 0.043 120.474 120.400 0.052 0.000 2.404 228 K HA 0.080 4.383 4.320 -0.027 0.000 0.194 228 K C -0.036 176.568 176.600 0.006 0.000 1.023 228 K CA -0.123 56.176 56.287 0.020 0.000 1.094 228 K CB 0.332 32.823 32.500 -0.016 0.000 0.841 228 K HN -0.075 nan 8.250 nan 0.000 0.523 229 L N 1.059 122.300 121.223 0.028 0.000 2.472 229 L HA 0.090 4.414 4.340 -0.027 0.000 0.260 229 L C -0.055 176.799 176.870 -0.027 0.000 1.209 229 L CA 0.515 55.358 54.840 0.005 0.000 0.817 229 L CB 0.501 42.608 42.059 0.081 0.000 1.106 229 L HN 0.056 nan 8.230 nan 0.000 0.479 230 N N 0.070 118.742 118.700 -0.047 0.000 2.269 230 N HA 0.281 5.005 4.740 -0.027 0.000 0.304 230 N C -0.024 175.469 175.510 -0.028 0.000 1.072 230 N CA -0.623 52.403 53.050 -0.040 0.000 0.802 230 N CB 1.536 40.031 38.487 0.013 0.000 1.348 230 N HN 0.338 nan 8.380 nan 0.000 0.484 231 F N 0.627 120.613 119.950 0.059 0.000 2.234 231 F HA -0.029 4.462 4.527 -0.059 0.000 0.296 231 F C 1.715 177.520 175.800 0.008 0.000 1.089 231 F CA 0.316 58.339 58.000 0.038 0.000 1.343 231 F CB -0.209 38.821 39.000 0.051 0.000 1.040 231 F HN 0.511 nan 8.300 nan 0.000 0.498 232 N N 0.787 119.602 118.700 0.193 0.000 2.399 232 N HA 0.127 4.851 4.740 -0.027 0.000 0.250 232 N C 0.426 175.968 175.510 0.053 0.000 1.272 232 N CA 0.318 53.427 53.050 0.098 0.000 0.928 232 N CB 0.717 39.254 38.487 0.083 0.000 1.158 232 N HN 0.109 nan 8.380 nan 0.000 0.463 233 G N -0.619 108.199 108.800 0.029 0.000 2.476 233 G HA2 0.107 4.051 3.960 -0.027 0.000 0.286 233 G HA3 0.107 4.051 3.960 -0.027 0.000 0.286 233 G C -0.423 174.482 174.900 0.009 0.000 1.177 233 G CA -0.591 44.515 45.100 0.010 0.000 0.870 233 G HN 0.764 nan 8.290 nan 0.000 0.528 234 E N -0.102 120.098 120.200 -0.000 0.000 2.493 234 E HA 0.333 4.666 4.350 -0.027 0.000 0.255 234 E C 1.206 177.806 176.600 -0.000 0.000 0.999 234 E CA 0.929 57.328 56.400 -0.002 0.000 0.934 234 E CB -0.150 29.544 29.700 -0.009 0.000 0.940 234 E HN 1.055 nan 8.360 nan 0.000 0.473 235 G N 3.707 112.508 108.800 0.003 0.000 2.144 235 G HA2 -0.224 3.720 3.960 -0.027 0.000 0.218 235 G HA3 -0.224 3.720 3.960 -0.027 0.000 0.218 235 G C -0.305 174.599 174.900 0.006 0.000 0.988 235 G CA 0.151 45.253 45.100 0.003 0.000 0.659 235 G HN 0.581 nan 8.290 nan 0.000 0.522 236 E N 0.471 120.677 120.200 0.011 0.000 2.263 236 E HA 0.542 4.875 4.350 -0.027 0.000 0.264 236 E C -2.585 174.028 176.600 0.023 0.000 0.923 236 E CA -2.344 54.066 56.400 0.015 0.000 0.802 236 E CB 1.490 31.201 29.700 0.018 0.000 1.228 236 E HN 0.072 nan 8.360 nan 0.000 0.417 237 P HA -0.101 nan 4.420 nan 0.000 0.264 237 P C -0.721 176.606 177.300 0.045 0.000 1.179 237 P CA 0.356 63.475 63.100 0.032 0.000 0.763 237 P CB 0.412 32.131 31.700 0.030 0.000 0.806 238 E N 1.561 121.789 120.200 0.047 0.000 2.223 238 E HA 0.067 4.401 4.350 -0.027 0.000 0.282 238 E C -0.355 176.295 176.600 0.084 0.000 1.046 238 E CA -0.251 56.184 56.400 0.059 0.000 0.857 238 E CB 0.329 30.057 29.700 0.046 0.000 1.055 238 E HN 0.355 nan 8.360 nan 0.000 0.409 239 E N 6.029 126.298 120.200 0.116 0.000 2.207 239 E HA 0.182 4.516 4.350 -0.027 0.000 0.250 239 E C -0.769 175.943 176.600 0.186 0.000 0.890 239 E CA -0.565 55.947 56.400 0.187 0.000 0.749 239 E CB 0.674 30.523 29.700 0.248 0.000 1.193 239 E HN 0.551 nan 8.360 nan 0.000 0.423 240 L N 4.066 125.372 121.223 0.140 0.000 2.485 240 L HA 0.126 4.450 4.340 -0.027 0.000 0.275 240 L C 0.810 177.622 176.870 -0.097 0.000 1.207 240 L CA 0.362 55.235 54.840 0.054 0.000 0.855 240 L CB 0.477 42.591 42.059 0.091 0.000 1.114 240 L HN 0.612 nan 8.230 nan 0.000 0.485 241 M N 5.770 125.178 119.600 -0.320 0.000 2.319 241 M HA 0.391 4.855 4.480 -0.027 0.000 0.343 241 M C -0.913 175.248 176.300 -0.231 0.000 1.364 241 M CA -0.396 54.357 55.300 -0.912 0.000 1.292 241 M CB 0.060 32.255 32.600 -0.676 0.000 1.432 241 M HN 0.447 nan 8.290 nan 0.000 0.448 242 V N 1.155 120.951 119.914 -0.197 0.000 3.087 242 V HA 0.529 4.632 4.120 -0.027 0.000 0.306 242 V C -0.579 175.549 176.094 0.055 0.000 1.187 242 V CA -0.948 61.371 62.300 0.031 0.000 0.999 242 V CB 1.958 33.919 31.823 0.231 0.000 1.049 242 V HN 0.773 nan 8.190 nan 0.000 0.431 243 D N 2.431 122.869 120.400 0.063 0.000 2.699 243 D HA -0.153 4.470 4.640 -0.027 0.000 0.239 243 D C 0.333 176.427 176.300 -0.344 0.000 1.136 243 D CA 1.362 55.404 54.000 0.070 0.000 0.668 243 D CB -0.795 40.037 40.800 0.054 0.000 1.060 243 D HN 1.085 nan 8.370 nan 0.000 0.429 244 N N 0.380 118.831 118.700 -0.415 0.000 2.802 244 N HA 0.030 4.753 4.740 -0.027 0.000 0.288 244 N C -0.006 175.129 175.510 -0.625 0.000 1.268 244 N CA -0.502 51.922 53.050 -1.042 0.000 1.035 244 N CB -0.455 37.633 38.487 -0.665 0.000 1.353 244 N HN 0.473 nan 8.380 nan 0.000 0.522 245 W N -0.477 120.659 121.300 -0.274 0.000 2.761 245 W HA 0.548 5.192 4.660 -0.027 0.000 0.340 245 W C -0.605 176.001 176.519 0.144 0.000 1.072 245 W CA -1.122 56.239 57.345 0.026 0.000 1.215 245 W CB 0.757 30.240 29.460 0.039 0.000 1.420 245 W HN -0.143 nan 8.180 nan 0.000 0.519 246 R N 3.497 124.218 120.500 0.368 0.000 2.368 246 R HA 0.414 4.738 4.340 -0.027 0.000 0.302 246 R C -2.177 174.281 176.300 0.263 0.000 1.002 246 R CA -1.593 54.605 56.100 0.164 0.000 0.929 246 R CB 1.333 31.703 30.300 0.116 0.000 1.073 246 R HN 0.123 nan 8.270 nan 0.000 0.464 247 P HA 0.030 nan 4.420 nan 0.000 0.269 247 P C -0.967 176.373 177.300 0.067 0.000 1.215 247 P CA -0.195 63.031 63.100 0.210 0.000 0.780 247 P CB 0.646 32.400 31.700 0.091 0.000 0.898 248 A N 2.894 125.736 122.820 0.035 0.000 2.498 248 A HA 0.154 4.458 4.320 -0.027 0.000 0.239 248 A C 0.424 177.979 177.584 -0.049 0.000 1.068 248 A CA 0.132 52.142 52.037 -0.045 0.000 0.766 248 A CB -0.336 18.628 19.000 -0.060 0.000 1.003 248 A HN 0.465 nan 8.150 nan 0.000 0.497 249 Q N 0.803 120.563 119.800 -0.067 0.000 2.241 249 Q HA 0.482 4.806 4.340 -0.027 0.000 0.262 249 Q C -2.560 173.407 176.000 -0.056 0.000 1.014 249 Q CA -2.093 53.680 55.803 -0.049 0.000 0.885 249 Q CB 0.084 28.808 28.738 -0.023 0.000 1.311 249 Q HN 0.482 nan 8.270 nan 0.000 0.461 250 P HA -0.003 nan 4.420 nan 0.000 0.267 250 P C 0.432 177.709 177.300 -0.038 0.000 1.205 250 P CA -0.157 62.919 63.100 -0.038 0.000 0.765 250 P CB 0.490 32.175 31.700 -0.025 0.000 0.828 251 L N 3.633 124.823 121.223 -0.054 0.000 2.217 251 L HA 0.000 4.324 4.340 -0.027 0.000 0.211 251 L C 0.483 177.345 176.870 -0.013 0.000 1.107 251 L CA 1.161 55.966 54.840 -0.058 0.000 0.783 251 L CB -1.093 40.914 42.059 -0.086 0.000 0.919 251 L HN 0.379 nan 8.230 nan 0.000 0.442 252 K N 1.628 122.022 120.400 -0.010 0.000 3.730 252 K HA -0.335 3.969 4.320 -0.027 0.000 0.276 252 K C 0.809 177.418 176.600 0.015 0.000 0.904 252 K CA 0.718 57.007 56.287 0.004 0.000 0.741 252 K CB -1.847 30.662 32.500 0.015 0.000 1.542 252 K HN 0.870 nan 8.250 nan 0.000 0.446 253 N N -2.238 116.467 118.700 0.009 0.000 2.509 253 N HA -0.284 4.440 4.740 -0.027 0.000 0.201 253 N C -0.289 175.238 175.510 0.029 0.000 1.341 253 N CA 1.067 54.128 53.050 0.018 0.000 2.622 253 N CB -0.800 37.701 38.487 0.024 0.000 0.861 253 N HN 0.388 nan 8.380 nan 0.000 0.466 254 R N 2.026 122.552 120.500 0.042 0.000 2.740 254 R HA 0.031 4.354 4.340 -0.027 0.000 0.263 254 R C 0.119 176.449 176.300 0.050 0.000 0.997 254 R CA 0.887 57.028 56.100 0.068 0.000 1.108 254 R CB 0.205 30.571 30.300 0.111 0.000 0.969 254 R HN 0.425 nan 8.270 nan 0.000 0.431 255 Q N 1.989 121.834 119.800 0.075 0.000 2.337 255 Q HA 0.368 4.692 4.340 -0.027 0.000 0.266 255 Q C -1.087 174.974 176.000 0.102 0.000 1.023 255 Q CA -0.674 55.166 55.803 0.063 0.000 0.829 255 Q CB 1.411 30.183 28.738 0.057 0.000 1.306 255 Q HN 0.500 nan 8.270 nan 0.000 0.449 256 I N 4.001 124.615 120.570 0.074 0.000 2.315 256 I HA 0.289 4.442 4.170 -0.027 0.000 0.291 256 I C -0.325 175.885 176.117 0.155 0.000 1.006 256 I CA -0.463 60.916 61.300 0.131 0.000 1.265 256 I CB 1.032 39.053 38.000 0.035 0.000 1.387 256 I HN 0.392 nan 8.210 nan 0.000 0.475 257 K N 5.263 125.783 120.400 0.201 0.000 2.098 257 K HA 0.844 5.147 4.320 -0.027 0.000 0.258 257 K C -0.564 176.146 176.600 0.183 0.000 0.973 257 K CA -0.751 55.615 56.287 0.132 0.000 0.898 257 K CB 1.911 34.455 32.500 0.073 0.000 1.057 257 K HN 0.634 nan 8.250 nan 0.000 0.447 258 A N 0.480 123.312 122.820 0.021 0.000 2.374 258 A HA 0.344 4.648 4.320 -0.027 0.000 0.317 258 A C 0.428 177.839 177.584 -0.288 0.000 1.094 258 A CA -0.753 51.170 52.037 -0.190 0.000 0.765 258 A CB 1.209 19.929 19.000 -0.466 0.000 1.268 258 A HN 0.762 nan 8.150 nan 0.000 0.438 259 S N 0.224 115.680 115.700 -0.407 0.000 2.575 259 S HA 0.397 4.850 4.470 -0.027 0.000 0.215 259 S C 0.154 174.804 174.600 0.084 0.000 0.966 259 S CA 0.287 58.278 58.200 -0.349 0.000 0.911 259 S CB -0.839 61.825 63.200 -0.894 0.000 0.780 259 S HN 1.238 nan 8.310 nan 0.000 0.514 260 F N 0.000 119.935 119.950 -0.026 0.000 2.286 260 F HA 0.000 4.510 4.527 -0.028 0.000 0.279 260 F CA 0.000 57.977 58.000 -0.039 0.000 1.383 260 F CB 0.000 38.888 39.000 -0.186 0.000 1.145 260 F HN 0.000 nan 8.300 nan 0.000 0.574