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 1sqh_1_A DATA FIRST_RESID 7 DATA SEQUENCE GDILRPLSDS EVDELLDLYK VKFGIRNFHY LLLYNQRKWD RQLSEAQIPR DATA SEQUENCE NDLNHISLRK QFYTHRRGNF RTWGTYVSLH RDIVQSVSFF SWQPDGAAEL DATA SEQUENCE WECLEQTQLI EWTQGALLTN VDLGFCNRVK ELAVSRGVTA IQPRQCFGXV DATA SEQUENCE LSHEDAFCAK VPDLPSEFEI RRLRAEDAAX VHDSWPNKGE GSLTYLQALV DATA SEQUENCE RFNKSLGICR SDTGELIAWI FQNDFSGLGX LQVLPKAERR GLGGLLAAAX DATA SEQUENCE SREIARGEEI TLTAWIVATN WRSEALLKRI GYQKDLVNEW IKLVPNS 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 7 G HA2 0.000 nan 3.960 nan 0.000 0.244 7 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 7 G C 0.000 174.901 174.900 0.002 0.000 0.946 7 G CA 0.000 45.108 45.100 0.014 0.000 0.502 8 D N -0.527 119.869 120.400 -0.008 0.000 2.419 8 D HA 0.108 4.748 4.640 0.000 0.000 0.236 8 D C 1.744 178.016 176.300 -0.047 0.000 1.165 8 D CA 0.184 54.162 54.000 -0.038 0.000 0.882 8 D CB 0.768 41.528 40.800 -0.066 0.000 1.201 8 D HN 0.358 nan 8.370 nan 0.000 0.443 9 I N 2.238 122.753 120.570 -0.092 0.000 2.700 9 I HA -0.082 4.088 4.170 0.000 0.000 0.261 9 I C -0.020 176.008 176.117 -0.150 0.000 1.219 9 I CA 0.604 61.807 61.300 -0.161 0.000 1.463 9 I CB 0.084 37.934 38.000 -0.250 0.000 1.092 9 I HN 0.319 nan 8.210 nan 0.000 0.452 10 L N 2.277 123.441 121.223 -0.098 0.000 2.275 10 L HA 0.344 4.684 4.340 0.000 0.000 0.288 10 L C 0.251 177.205 176.870 0.141 0.000 1.046 10 L CA -0.234 54.593 54.840 -0.023 0.000 0.805 10 L CB 1.119 43.050 42.059 -0.212 0.000 1.193 10 L HN 0.095 nan 8.230 nan 0.000 0.426 11 R N 6.062 126.701 120.500 0.232 0.000 2.387 11 R HA 0.426 4.766 4.340 0.000 0.000 0.314 11 R C -2.533 173.906 176.300 0.233 0.000 0.958 11 R CA -1.784 54.452 56.100 0.227 0.000 0.846 11 R CB 1.833 32.224 30.300 0.152 0.000 1.147 11 R HN 0.261 nan 8.270 nan 0.000 0.447 12 P HA 0.001 nan 4.420 nan 0.000 0.266 12 P C -0.746 176.476 177.300 -0.131 0.000 1.215 12 P CA -0.184 62.783 63.100 -0.221 0.000 0.763 12 P CB 0.694 32.274 31.700 -0.200 0.000 0.806 13 L N 3.322 124.443 121.223 -0.170 0.000 2.397 13 L HA 0.172 4.512 4.340 0.000 0.000 0.271 13 L C 1.512 178.313 176.870 -0.116 0.000 1.148 13 L CA 0.477 55.230 54.840 -0.145 0.000 0.825 13 L CB 0.281 42.196 42.059 -0.241 0.000 1.117 13 L HN 0.452 nan 8.230 nan 0.000 0.456 14 S N 0.391 116.040 115.700 -0.084 0.000 2.634 14 S HA 0.158 4.628 4.470 0.000 0.000 0.261 14 S C 0.631 175.193 174.600 -0.064 0.000 1.271 14 S CA -0.581 57.587 58.200 -0.054 0.000 0.985 14 S CB 0.608 63.795 63.200 -0.022 0.000 0.968 14 S HN 0.603 nan 8.310 nan 0.000 0.568 15 D N 0.923 121.298 120.400 -0.042 0.000 2.144 15 D HA -0.075 4.565 4.640 0.000 0.000 0.199 15 D C 2.109 178.379 176.300 -0.050 0.000 0.984 15 D CA 1.651 55.626 54.000 -0.042 0.000 0.834 15 D CB -0.531 40.254 40.800 -0.025 0.000 0.955 15 D HN 0.567 nan 8.370 nan 0.000 0.465 16 S N -0.070 115.614 115.700 -0.026 0.000 2.382 16 S HA -0.175 4.295 4.470 0.000 0.000 0.228 16 S C 1.757 176.360 174.600 0.004 0.000 1.027 16 S CA 1.184 59.383 58.200 -0.002 0.000 0.991 16 S CB -0.096 63.115 63.200 0.020 0.000 0.823 16 S HN 0.221 nan 8.310 nan 0.000 0.469 17 E N -0.028 120.150 120.200 -0.036 0.000 2.107 17 E HA -0.053 4.297 4.350 0.000 0.000 0.191 17 E C 2.134 178.562 176.600 -0.288 0.000 0.982 17 E CA 1.206 57.543 56.400 -0.104 0.000 0.809 17 E CB -0.096 29.466 29.700 -0.231 0.000 0.756 17 E HN 0.424 nan 8.360 nan 0.000 0.459 18 V N 1.849 121.596 119.914 -0.279 0.000 2.295 18 V HA -0.258 3.862 4.120 0.000 0.000 0.246 18 V C 1.766 177.710 176.094 -0.249 0.000 1.049 18 V CA 1.842 63.912 62.300 -0.384 0.000 1.024 18 V CB -0.457 31.142 31.823 -0.374 0.000 0.648 18 V HN 0.209 nan 8.190 nan 0.000 0.447 19 D N -0.013 120.310 120.400 -0.128 0.000 2.133 19 D HA -0.189 4.451 4.640 0.000 0.000 0.195 19 D C 2.262 178.582 176.300 0.033 0.000 0.997 19 D CA 1.487 55.459 54.000 -0.047 0.000 0.840 19 D CB -0.126 40.665 40.800 -0.015 0.000 0.947 19 D HN 0.576 nan 8.370 nan 0.000 0.452 20 E N -0.156 120.100 120.200 0.094 0.000 2.106 20 E HA -0.145 4.205 4.350 0.000 0.000 0.192 20 E C 2.110 178.891 176.600 0.302 0.000 0.984 20 E CA 0.175 56.709 56.400 0.223 0.000 0.806 20 E CB -0.059 29.871 29.700 0.382 0.000 0.750 20 E HN 0.101 nan 8.360 nan 0.000 0.458 21 L N 1.165 122.529 121.223 0.235 0.000 2.042 21 L HA -0.172 4.168 4.340 0.000 0.000 0.210 21 L C 2.204 179.226 176.870 0.253 0.000 1.076 21 L CA 1.272 56.261 54.840 0.249 0.000 0.749 21 L CB -0.470 41.501 42.059 -0.146 0.000 0.893 21 L HN 0.146 nan 8.230 nan 0.000 0.432 22 L N -0.439 120.832 121.223 0.080 0.000 2.017 22 L HA -0.222 4.118 4.340 0.000 0.000 0.208 22 L C 2.088 179.146 176.870 0.314 0.000 1.073 22 L CA 2.368 57.289 54.840 0.135 0.000 0.745 22 L CB -0.970 41.098 42.059 0.016 0.000 0.894 22 L HN 0.454 nan 8.230 nan 0.000 0.432 23 D N -1.326 119.216 120.400 0.236 0.000 2.224 23 D HA -0.151 4.489 4.640 0.000 0.000 0.205 23 D C 2.223 178.642 176.300 0.198 0.000 0.965 23 D CA 0.830 54.953 54.000 0.204 0.000 0.852 23 D CB -0.019 40.861 40.800 0.133 0.000 0.947 23 D HN 0.427 nan 8.370 nan 0.000 0.494 24 L N -0.518 120.864 121.223 0.265 0.000 2.017 24 L HA -0.194 4.146 4.340 0.000 0.000 0.208 24 L C 1.931 178.926 176.870 0.208 0.000 1.073 24 L CA 1.038 56.025 54.840 0.246 0.000 0.745 24 L CB -0.449 41.829 42.059 0.366 0.000 0.894 24 L HN 0.197 nan 8.230 nan 0.000 0.432 25 Y N -0.051 120.437 120.300 0.315 0.000 2.242 25 Y HA -0.249 4.301 4.550 0.000 0.000 0.291 25 Y C 2.655 178.659 175.900 0.174 0.000 1.137 25 Y CA 1.426 59.739 58.100 0.354 0.000 1.181 25 Y CB -0.252 38.506 38.460 0.497 0.000 0.989 25 Y HN 0.078 nan 8.280 nan 0.000 0.527 26 K N -0.088 120.468 120.400 0.261 0.000 2.032 26 K HA -0.175 4.145 4.320 0.000 0.000 0.209 26 K C 1.886 178.414 176.600 -0.120 0.000 1.048 26 K CA 1.824 58.051 56.287 -0.099 0.000 0.927 26 K CB -0.332 32.123 32.500 -0.075 0.000 0.712 26 K HN 0.115 nan 8.250 nan 0.000 0.441 27 V N 1.182 121.053 119.914 -0.073 0.000 2.270 27 V HA -0.216 3.904 4.120 0.000 0.000 0.245 27 V C 2.337 178.293 176.094 -0.230 0.000 1.043 27 V CA 2.036 64.260 62.300 -0.127 0.000 1.014 27 V CB -0.510 31.257 31.823 -0.094 0.000 0.645 27 V HN 0.341 nan 8.190 nan 0.000 0.447 28 K N 0.110 120.287 120.400 -0.373 0.000 2.032 28 K HA -0.141 4.179 4.320 0.000 0.000 0.209 28 K C 1.530 177.663 176.600 -0.778 0.000 1.048 28 K CA 2.147 57.966 56.287 -0.779 0.000 0.927 28 K CB -0.280 31.350 32.500 -1.449 0.000 0.712 28 K HN 0.430 nan 8.250 nan 0.000 0.441 29 F N -1.087 118.751 119.950 -0.186 0.000 2.746 29 F HA 0.403 4.930 4.527 0.000 0.000 0.313 29 F C 0.836 176.574 175.800 -0.102 0.000 1.095 29 F CA 0.274 58.208 58.000 -0.110 0.000 1.224 29 F CB 0.875 39.869 39.000 -0.009 0.000 1.060 29 F HN 0.205 nan 8.300 nan 0.000 0.584 30 G N 0.785 109.582 108.800 -0.005 0.000 2.707 30 G HA2 -0.215 3.745 3.960 0.000 0.000 0.686 30 G HA3 -0.215 3.745 3.960 0.000 0.000 0.686 30 G C 0.264 175.016 174.900 -0.247 0.000 1.315 30 G CA -0.476 44.551 45.100 -0.121 0.000 0.832 30 G HN 0.043 nan 8.290 nan 0.000 0.573 31 I N 0.367 120.736 120.570 -0.334 0.000 2.850 31 I HA -0.016 4.155 4.170 0.000 0.000 0.266 31 I C 2.509 178.537 176.117 -0.148 0.000 1.257 31 I CA 1.434 62.491 61.300 -0.406 0.000 1.465 31 I CB -0.137 37.698 38.000 -0.275 0.000 1.091 31 I HN 0.530 nan 8.210 nan 0.000 0.467 32 R N -0.286 120.150 120.500 -0.107 0.000 2.312 32 R HA 0.101 4.441 4.340 0.000 0.000 0.205 32 R C 0.810 177.031 176.300 -0.132 0.000 0.904 32 R CA -0.146 55.883 56.100 -0.119 0.000 1.052 32 R CB -0.224 30.018 30.300 -0.097 0.000 1.014 32 R HN 0.286 nan 8.270 nan 0.000 0.503 33 N N 0.701 119.410 118.700 0.015 0.000 2.483 33 N HA -0.066 4.674 4.740 0.000 0.000 0.264 33 N C 0.256 175.840 175.510 0.122 0.000 1.197 33 N CA 0.222 53.336 53.050 0.107 0.000 0.927 33 N CB 0.534 39.171 38.487 0.250 0.000 1.065 33 N HN -0.041 nan 8.380 nan 0.000 0.461 34 F N 2.148 122.148 119.950 0.084 0.000 2.293 34 F HA -0.099 4.428 4.527 0.000 0.000 0.300 34 F C 2.288 178.198 175.800 0.184 0.000 1.086 34 F CA 0.810 58.882 58.000 0.121 0.000 1.375 34 F CB -0.040 38.965 39.000 0.010 0.000 1.045 34 F HN 0.644 nan 8.300 nan 0.000 0.516 35 H N -2.185 117.103 119.070 0.364 0.000 2.436 35 H HA -0.151 4.405 4.556 0.000 0.000 0.294 35 H C 2.002 177.356 175.328 0.043 0.000 1.048 35 H CA 1.590 57.738 56.048 0.166 0.000 1.353 35 H CB -0.651 29.081 29.762 -0.051 0.000 1.414 35 H HN 0.348 nan 8.280 nan 0.000 0.536 36 Y N 1.771 122.183 120.300 0.187 0.000 2.181 36 Y HA -0.168 4.382 4.550 0.000 0.000 0.288 36 Y C 2.345 178.314 175.900 0.114 0.000 1.146 36 Y CA 1.028 59.218 58.100 0.150 0.000 1.164 36 Y CB -0.687 37.889 38.460 0.194 0.000 0.982 36 Y HN -0.007 nan 8.280 nan 0.000 0.515 37 L N -0.389 120.811 121.223 -0.039 0.000 2.046 37 L HA -0.207 4.133 4.340 0.000 0.000 0.208 37 L C 2.474 179.312 176.870 -0.054 0.000 1.077 37 L CA 1.148 55.941 54.840 -0.078 0.000 0.747 37 L CB -0.806 41.329 42.059 0.125 0.000 0.896 37 L HN 0.371 nan 8.230 nan 0.000 0.432 38 L N -0.285 120.928 121.223 -0.017 0.000 2.017 38 L HA -0.203 4.137 4.340 0.000 0.000 0.208 38 L C 2.287 179.033 176.870 -0.206 0.000 1.073 38 L CA 1.877 56.551 54.840 -0.277 0.000 0.745 38 L CB -0.748 41.214 42.059 -0.162 0.000 0.894 38 L HN 0.054 nan 8.230 nan 0.000 0.432 39 L N -1.167 119.931 121.223 -0.209 0.000 2.027 39 L HA -0.211 4.129 4.340 0.000 0.000 0.206 39 L C 2.509 179.201 176.870 -0.297 0.000 1.074 39 L CA 2.080 56.738 54.840 -0.303 0.000 0.745 39 L CB -1.499 40.330 42.059 -0.382 0.000 0.898 39 L HN 0.492 nan 8.230 nan 0.000 0.433 40 Y N 0.494 120.491 120.300 -0.506 0.000 2.128 40 Y HA -0.340 4.210 4.550 0.000 0.000 0.284 40 Y C 2.610 178.294 175.900 -0.361 0.000 1.154 40 Y CA 2.189 59.993 58.100 -0.492 0.000 1.149 40 Y CB -0.396 37.596 38.460 -0.780 0.000 0.976 40 Y HN 0.373 nan 8.280 nan 0.000 0.505 41 N N -0.258 118.217 118.700 -0.375 0.000 2.084 41 N HA -0.266 4.474 4.740 0.000 0.000 0.190 41 N C 1.951 177.043 175.510 -0.696 0.000 1.030 41 N CA 1.653 54.343 53.050 -0.599 0.000 0.849 41 N CB -0.454 37.690 38.487 -0.573 0.000 1.012 41 N HN 0.430 nan 8.380 nan 0.000 0.423 42 Q N 0.542 120.095 119.800 -0.411 0.000 2.061 42 Q HA -0.056 4.284 4.340 0.000 0.000 0.204 42 Q C 1.809 177.764 176.000 -0.075 0.000 0.984 42 Q CA 1.611 57.340 55.803 -0.123 0.000 0.846 42 Q CB -0.182 28.648 28.738 0.153 0.000 0.902 42 Q HN 0.248 nan 8.270 nan 0.000 0.421 43 R N 0.341 120.738 120.500 -0.170 0.000 2.120 43 R HA -0.102 4.238 4.340 0.000 0.000 0.234 43 R C 2.145 178.336 176.300 -0.181 0.000 1.123 43 R CA 1.442 57.452 56.100 -0.151 0.000 0.975 43 R CB -0.530 29.657 30.300 -0.189 0.000 0.866 43 R HN 0.405 nan 8.270 nan 0.000 0.446 44 K N -0.270 119.924 120.400 -0.344 0.000 2.026 44 K HA -0.160 4.160 4.320 0.000 0.000 0.208 44 K C 1.834 178.418 176.600 -0.027 0.000 1.048 44 K CA 1.231 57.341 56.287 -0.295 0.000 0.929 44 K CB -0.100 32.095 32.500 -0.508 0.000 0.713 44 K HN 0.080 nan 8.250 nan 0.000 0.439 45 W N 2.236 123.464 121.300 -0.119 0.000 2.358 45 W HA -0.138 4.522 4.660 0.000 0.000 0.303 45 W C 1.781 178.215 176.519 -0.142 0.000 1.208 45 W CA 0.781 58.062 57.345 -0.107 0.000 1.274 45 W CB -1.071 28.352 29.460 -0.063 0.000 1.138 45 W HN 0.244 nan 8.180 nan 0.000 0.515 46 D N -0.325 120.153 120.400 0.130 0.000 2.116 46 D HA -0.210 4.430 4.640 0.000 0.000 0.193 46 D C 2.097 178.391 176.300 -0.010 0.000 0.998 46 D CA 1.913 55.934 54.000 0.035 0.000 0.836 46 D CB -0.428 40.387 40.800 0.025 0.000 0.951 46 D HN 0.005 nan 8.370 nan 0.000 0.449 47 R N 0.805 121.300 120.500 -0.007 0.000 2.080 47 R HA -0.137 4.203 4.340 0.000 0.000 0.236 47 R C 2.275 178.571 176.300 -0.006 0.000 1.137 47 R CA 1.617 57.711 56.100 -0.010 0.000 0.943 47 R CB -0.345 29.948 30.300 -0.012 0.000 0.846 47 R HN 0.278 nan 8.270 nan 0.000 0.431 48 Q N -0.108 119.698 119.800 0.009 0.000 1.993 48 Q HA -0.151 4.189 4.340 0.000 0.000 0.202 48 Q C 2.238 178.173 176.000 -0.109 0.000 0.984 48 Q CA 1.912 57.724 55.803 0.015 0.000 0.837 48 Q CB -0.329 28.464 28.738 0.092 0.000 0.902 48 Q HN 0.336 nan 8.270 nan 0.000 0.423 49 L N 0.575 121.616 121.223 -0.303 0.000 2.189 49 L HA -0.231 4.109 4.340 0.000 0.000 0.214 49 L C 2.647 179.407 176.870 -0.183 0.000 1.097 49 L CA 0.916 55.512 54.840 -0.407 0.000 0.764 49 L CB -0.527 41.286 42.059 -0.409 0.000 0.900 49 L HN 0.250 nan 8.230 nan 0.000 0.436 50 S N 0.080 115.717 115.700 -0.104 0.000 2.338 50 S HA -0.186 4.284 4.470 0.000 0.000 0.218 50 S C 1.808 176.389 174.600 -0.032 0.000 1.032 50 S CA 1.324 59.489 58.200 -0.058 0.000 0.999 50 S CB -0.102 63.076 63.200 -0.036 0.000 0.905 50 S HN 0.461 nan 8.310 nan 0.000 0.439 51 E N 0.843 121.037 120.200 -0.009 0.000 2.267 51 E HA -0.077 4.273 4.350 0.000 0.000 0.197 51 E C 1.697 178.316 176.600 0.031 0.000 0.998 51 E CA 0.889 57.299 56.400 0.017 0.000 0.830 51 E CB -0.223 29.500 29.700 0.037 0.000 0.751 51 E HN 0.595 nan 8.360 nan 0.000 0.491 52 A N 1.692 124.533 122.820 0.035 0.000 2.327 52 A HA -0.063 4.257 4.320 0.000 0.000 0.228 52 A C 0.507 178.097 177.584 0.010 0.000 1.275 52 A CA -0.083 51.997 52.037 0.072 0.000 0.875 52 A CB -0.244 18.872 19.000 0.194 0.000 0.925 52 A HN 0.229 nan 8.150 nan 0.000 0.493 53 Q N -0.424 119.368 119.800 -0.014 0.000 2.395 53 Q HA -0.221 4.119 4.340 0.000 0.000 0.326 53 Q C -0.611 175.357 176.000 -0.054 0.000 1.302 53 Q CA 1.163 56.948 55.803 -0.029 0.000 0.949 53 Q CB -2.629 26.101 28.738 -0.013 0.000 1.204 53 Q HN 0.686 nan 8.270 nan 0.000 0.444 54 I N 2.625 123.137 120.570 -0.096 0.000 2.307 54 I HA 0.252 4.422 4.170 0.000 0.000 0.289 54 I C -1.433 174.614 176.117 -0.116 0.000 1.021 54 I CA -2.261 58.951 61.300 -0.146 0.000 1.224 54 I CB 1.138 38.961 38.000 -0.295 0.000 1.376 54 I HN 0.026 nan 8.210 nan 0.000 0.470 55 P HA 0.038 nan 4.420 nan 0.000 0.264 55 P C -0.376 176.887 177.300 -0.061 0.000 1.183 55 P CA 0.020 63.085 63.100 -0.058 0.000 0.763 55 P CB 0.541 32.217 31.700 -0.040 0.000 0.807 56 R N 2.614 123.083 120.500 -0.052 0.000 2.784 56 R HA -0.021 4.319 4.340 0.000 0.000 0.266 56 R C 0.844 177.121 176.300 -0.038 0.000 1.044 56 R CA 0.040 56.112 56.100 -0.048 0.000 1.151 56 R CB -0.281 29.995 30.300 -0.041 0.000 1.037 56 R HN 0.492 nan 8.270 nan 0.000 0.478 57 N N -0.744 117.934 118.700 -0.037 0.000 2.900 57 N HA -0.226 4.514 4.740 0.000 0.000 0.240 57 N C -0.815 174.682 175.510 -0.021 0.000 0.953 57 N CA 1.566 54.596 53.050 -0.033 0.000 0.950 57 N CB -1.310 37.159 38.487 -0.030 0.000 1.102 57 N HN 0.754 nan 8.380 nan 0.000 0.593 58 D N 0.523 120.915 120.400 -0.013 0.000 2.502 58 D HA 0.015 4.655 4.640 0.000 0.000 0.249 58 D C 1.391 177.713 176.300 0.036 0.000 1.188 58 D CA 0.117 54.126 54.000 0.014 0.000 0.890 58 D CB 0.253 41.062 40.800 0.015 0.000 1.140 58 D HN 0.317 nan 8.370 nan 0.000 0.505 59 L N 3.938 125.174 121.223 0.022 0.000 2.081 59 L HA -0.273 4.067 4.340 0.000 0.000 0.212 59 L C 1.393 178.270 176.870 0.012 0.000 1.080 59 L CA 1.732 56.576 54.840 0.006 0.000 0.754 59 L CB -0.342 41.715 42.059 -0.003 0.000 0.893 59 L HN 0.629 nan 8.230 nan 0.000 0.433 60 N N -3.009 115.723 118.700 0.054 0.000 2.313 60 N HA -0.069 4.671 4.740 0.000 0.000 0.207 60 N C 0.523 175.958 175.510 -0.125 0.000 1.141 60 N CA 0.374 53.417 53.050 -0.011 0.000 0.830 60 N CB 0.005 38.480 38.487 -0.020 0.000 1.008 60 N HN 0.402 nan 8.380 nan 0.000 0.481 61 H N -1.204 117.853 119.070 -0.021 0.000 3.650 61 H HA 0.286 4.842 4.556 0.000 0.000 0.260 61 H C 1.398 176.680 175.328 -0.077 0.000 1.194 61 H CA -0.229 55.798 56.048 -0.035 0.000 1.135 61 H CB 0.300 30.037 29.762 -0.043 0.000 1.612 61 H HN 0.232 nan 8.280 nan 0.000 0.703 62 I N -0.704 119.870 120.570 0.007 0.000 2.423 62 I HA -0.193 3.977 4.170 0.000 0.000 0.254 62 I C 2.144 178.168 176.117 -0.155 0.000 1.151 62 I CA 1.612 62.866 61.300 -0.076 0.000 1.421 62 I CB -0.352 37.583 38.000 -0.109 0.000 1.079 62 I HN 0.140 nan 8.210 nan 0.000 0.431 63 S N 1.246 116.873 115.700 -0.122 0.000 2.469 63 S HA -0.035 4.435 4.470 0.000 0.000 0.238 63 S C 1.574 176.226 174.600 0.086 0.000 0.998 63 S CA 0.691 58.825 58.200 -0.110 0.000 0.957 63 S CB -0.536 62.654 63.200 -0.017 0.000 0.764 63 S HN 0.440 nan 8.310 nan 0.000 0.514 64 L N 1.282 122.489 121.223 -0.027 0.000 2.653 64 L HA 0.447 4.787 4.340 0.000 0.000 0.231 64 L C 0.422 177.346 176.870 0.090 0.000 1.153 64 L CA 0.210 54.954 54.840 -0.160 0.000 0.933 64 L CB -0.254 41.541 42.059 -0.441 0.000 1.175 64 L HN 0.155 nan 8.230 nan 0.000 0.473 65 R N 0.114 120.663 120.500 0.082 0.000 2.854 65 R HA 0.704 5.044 4.340 0.000 0.000 0.271 65 R C -0.504 175.833 176.300 0.063 0.000 0.996 65 R CA -0.694 55.446 56.100 0.067 0.000 0.961 65 R CB 1.531 31.815 30.300 -0.026 0.000 1.182 65 R HN -0.093 nan 8.270 nan 0.000 0.479 66 K N 1.247 121.638 120.400 -0.015 0.000 2.546 66 K HA 0.317 4.637 4.320 0.000 0.000 0.264 66 K C -1.103 175.306 176.600 -0.319 0.000 0.937 66 K CA -0.691 55.481 56.287 -0.192 0.000 0.833 66 K CB 2.921 35.203 32.500 -0.364 0.000 1.378 66 K HN 0.396 nan 8.250 nan 0.000 0.432 67 Q N 1.989 121.578 119.800 -0.351 0.000 2.357 67 Q HA 0.376 4.716 4.340 0.000 0.000 0.266 67 Q C -1.217 174.503 176.000 -0.467 0.000 1.021 67 Q CA -0.532 55.066 55.803 -0.342 0.000 0.784 67 Q CB 1.042 29.663 28.738 -0.196 0.000 1.243 67 Q HN 0.301 nan 8.270 nan 0.000 0.465 68 F N 1.938 121.743 119.950 -0.242 0.000 2.384 68 F HA 0.454 4.981 4.527 0.000 0.000 0.338 68 F C -0.230 175.374 175.800 -0.327 0.000 1.103 68 F CA -0.183 57.753 58.000 -0.106 0.000 1.157 68 F CB 0.627 39.575 39.000 -0.088 0.000 1.167 68 F HN 0.412 nan 8.300 nan 0.000 0.529 69 Y N -0.420 120.021 120.300 0.235 0.000 2.609 69 Y HA 0.641 5.191 4.550 0.000 0.000 0.342 69 Y C 0.125 176.113 175.900 0.147 0.000 1.058 69 Y CA -1.016 57.159 58.100 0.125 0.000 1.055 69 Y CB 2.207 40.698 38.460 0.051 0.000 1.292 69 Y HN 0.552 nan 8.280 nan 0.000 0.476 70 T N -1.226 113.503 114.554 0.292 0.000 2.816 70 T HA 0.199 4.549 4.350 0.000 0.000 0.299 70 T C -1.739 173.103 174.700 0.238 0.000 1.230 70 T CA -0.651 61.605 62.100 0.259 0.000 1.007 70 T CB 0.785 69.823 68.868 0.283 0.000 1.289 70 T HN 0.716 nan 8.240 nan 0.000 0.508 71 H N 2.401 121.548 119.070 0.128 0.000 3.145 71 H HA 0.124 4.680 4.556 0.000 0.000 0.288 71 H C 1.421 176.811 175.328 0.103 0.000 0.969 71 H CA 0.608 56.710 56.048 0.091 0.000 1.444 71 H CB 0.522 30.330 29.762 0.078 0.000 1.500 71 H HN 0.658 nan 8.280 nan 0.000 0.552 72 R N 4.056 124.711 120.500 0.258 0.000 2.170 72 R HA -0.111 4.229 4.340 0.000 0.000 0.242 72 R C 0.683 177.141 176.300 0.264 0.000 1.145 72 R CA 1.477 57.709 56.100 0.220 0.000 0.984 72 R CB 0.230 30.599 30.300 0.115 0.000 0.869 72 R HN 0.573 nan 8.270 nan 0.000 0.455 73 R N -0.514 120.257 120.500 0.452 0.000 2.700 73 R HA 0.266 4.606 4.340 0.000 0.000 0.377 73 R C -0.305 175.969 176.300 -0.042 0.000 1.130 73 R CA 0.039 56.250 56.100 0.186 0.000 1.055 73 R CB 1.707 32.121 30.300 0.190 0.000 1.387 73 R HN 0.158 nan 8.270 nan 0.000 0.580 74 G N -0.023 108.778 108.800 0.002 0.000 2.733 74 G HA2 0.171 4.131 3.960 0.000 0.000 0.288 74 G HA3 0.171 4.131 3.960 0.000 0.000 0.288 74 G C -1.398 173.517 174.900 0.024 0.000 1.373 74 G CA -0.492 44.556 45.100 -0.087 0.000 0.895 74 G HN 0.008 nan 8.290 nan 0.000 0.479 75 N N 0.428 119.108 118.700 -0.033 0.000 2.469 75 N HA 0.176 4.916 4.740 0.000 0.000 0.253 75 N C 1.109 176.575 175.510 -0.073 0.000 0.970 75 N CA -0.892 52.108 53.050 -0.084 0.000 0.940 75 N CB 1.065 39.435 38.487 -0.195 0.000 1.128 75 N HN 0.418 nan 8.380 nan 0.000 0.503 76 F N 3.618 123.574 119.950 0.009 0.000 2.494 76 F HA 0.045 4.572 4.527 0.000 0.000 0.298 76 F C 1.474 177.260 175.800 -0.023 0.000 1.106 76 F CA 0.655 58.675 58.000 0.032 0.000 1.452 76 F CB -0.005 39.048 39.000 0.089 0.000 1.085 76 F HN 0.343 nan 8.300 nan 0.000 0.569 77 R N 0.485 120.618 120.500 -0.612 0.000 2.127 77 R HA -0.032 4.308 4.340 0.000 0.000 0.217 77 R C 2.536 178.660 176.300 -0.294 0.000 1.074 77 R CA 1.466 57.291 56.100 -0.458 0.000 0.991 77 R CB -0.726 29.243 30.300 -0.552 0.000 0.895 77 R HN 0.548 nan 8.270 nan 0.000 0.450 78 T N -1.991 112.315 114.554 -0.413 0.000 2.777 78 T HA -0.156 4.194 4.350 0.000 0.000 0.266 78 T C 1.303 175.568 174.700 -0.725 0.000 1.040 78 T CA 0.864 62.576 62.100 -0.646 0.000 1.141 78 T CB -0.108 68.184 68.868 -0.959 0.000 0.868 78 T HN 0.510 nan 8.240 nan 0.000 0.444 79 W N 0.348 121.416 121.300 -0.387 0.000 2.714 79 W HA 0.561 5.221 4.660 0.000 0.000 0.353 79 W C 1.517 177.116 176.519 -1.532 0.000 0.999 79 W CA -0.563 56.232 57.345 -0.916 0.000 1.629 79 W CB 0.512 29.692 29.460 -0.466 0.000 1.106 79 W HN 0.407 nan 8.180 nan 0.000 0.545 80 G N 1.474 109.793 108.800 -0.802 0.000 2.203 80 G HA2 -0.318 3.642 3.960 0.000 0.000 0.263 80 G HA3 -0.318 3.642 3.960 0.000 0.000 0.263 80 G C 0.231 175.241 174.900 0.184 0.000 1.012 80 G CA 0.662 45.514 45.100 -0.414 0.000 0.749 80 G HN 0.096 nan 8.290 nan 0.000 0.512 81 T N 0.597 115.232 114.554 0.135 0.000 2.829 81 T HA 0.451 4.801 4.350 0.000 0.000 0.293 81 T C -0.097 174.821 174.700 0.363 0.000 0.970 81 T CA 1.115 63.342 62.100 0.213 0.000 1.168 81 T CB 0.269 69.221 68.868 0.140 0.000 0.911 81 T HN 1.037 nan 8.240 nan 0.000 0.535 82 Y N 0.886 121.309 120.300 0.205 0.000 2.638 82 Y HA 0.731 5.281 4.550 0.000 0.000 0.335 82 Y C -1.823 174.211 175.900 0.224 0.000 1.155 82 Y CA -1.455 56.780 58.100 0.224 0.000 1.046 82 Y CB 1.196 39.808 38.460 0.253 0.000 1.303 82 Y HN 0.289 nan 8.280 nan 0.000 0.460 83 V N 2.842 122.818 119.914 0.102 0.000 2.711 83 V HA 0.575 4.695 4.120 0.000 0.000 0.304 83 V C -0.919 175.349 176.094 0.291 0.000 1.097 83 V CA -0.400 61.889 62.300 -0.019 0.000 0.906 83 V CB 1.828 33.618 31.823 -0.055 0.000 1.015 83 V HN 1.015 nan 8.190 nan 0.000 0.427 84 S N 5.349 121.174 115.700 0.209 0.000 2.537 84 S HA 0.899 5.369 4.470 0.000 0.000 0.301 84 S C -0.962 173.651 174.600 0.021 0.000 1.092 84 S CA -0.815 57.438 58.200 0.089 0.000 1.048 84 S CB 1.927 65.074 63.200 -0.089 0.000 1.053 84 S HN 0.535 nan 8.310 nan 0.000 0.501 85 L N 3.170 124.400 121.223 0.012 0.000 2.356 85 L HA 0.523 4.863 4.340 0.000 0.000 0.277 85 L C -0.339 176.527 176.870 -0.007 0.000 0.996 85 L CA -0.589 54.256 54.840 0.009 0.000 0.822 85 L CB 1.800 43.892 42.059 0.056 0.000 1.256 85 L HN 0.815 nan 8.230 nan 0.000 0.413 86 H N 3.824 122.832 119.070 -0.105 0.000 2.622 86 H HA 0.584 5.140 4.556 0.000 0.000 0.363 86 H C -1.544 173.729 175.328 -0.092 0.000 1.151 86 H CA -0.894 55.093 56.048 -0.103 0.000 1.184 86 H CB 2.606 32.308 29.762 -0.101 0.000 1.643 86 H HN 0.581 nan 8.280 nan 0.000 0.531 87 R N 3.002 123.078 120.500 -0.706 0.000 2.575 87 R HA 0.241 4.581 4.340 0.000 0.000 0.293 87 R C -1.064 174.929 176.300 -0.512 0.000 0.983 87 R CA -0.264 55.578 56.100 -0.430 0.000 0.887 87 R CB 1.283 31.433 30.300 -0.250 0.000 1.184 87 R HN 0.779 nan 8.270 nan 0.000 0.445 88 D N 2.543 122.814 120.400 -0.214 0.000 2.582 88 D HA 0.177 4.817 4.640 0.000 0.000 0.126 88 D C 0.879 177.155 176.300 -0.040 0.000 1.413 88 D CA 0.158 54.088 54.000 -0.116 0.000 1.518 88 D CB -0.021 40.754 40.800 -0.042 0.000 1.965 88 D HN 0.424 nan 8.370 nan 0.000 0.196 89 I N 1.112 121.689 120.570 0.011 0.000 2.556 89 I HA 0.088 4.258 4.170 0.000 0.000 0.251 89 I C 1.267 177.391 176.117 0.011 0.000 1.105 89 I CA 0.467 61.782 61.300 0.025 0.000 1.436 89 I CB 0.566 38.605 38.000 0.066 0.000 1.139 89 I HN 0.092 nan 8.210 nan 0.000 0.438 90 V N -1.976 117.948 119.914 0.018 0.000 3.221 90 V HA 0.406 4.526 4.120 0.000 0.000 0.305 90 V C -0.403 175.687 176.094 -0.006 0.000 1.263 90 V CA -0.796 61.507 62.300 0.004 0.000 1.048 90 V CB 1.308 33.140 31.823 0.015 0.000 1.203 90 V HN 0.181 nan 8.190 nan 0.000 0.476 91 Q N 0.385 120.170 119.800 -0.026 0.000 2.257 91 Q HA 0.553 4.893 4.340 0.000 0.000 0.255 91 Q C -0.916 175.070 176.000 -0.024 0.000 0.920 91 Q CA -0.335 55.443 55.803 -0.041 0.000 0.927 91 Q CB 1.706 30.388 28.738 -0.094 0.000 1.229 91 Q HN 0.901 nan 8.270 nan 0.000 0.433 92 S N 2.406 118.119 115.700 0.022 0.000 2.454 92 S HA 0.555 5.025 4.470 0.000 0.000 0.306 92 S C -0.968 173.602 174.600 -0.049 0.000 1.100 92 S CA -0.635 57.558 58.200 -0.011 0.000 1.087 92 S CB 1.653 64.857 63.200 0.007 0.000 1.019 92 S HN 0.484 nan 8.310 nan 0.000 0.480 93 V N 2.350 122.206 119.914 -0.097 0.000 2.604 93 V HA 0.740 4.860 4.120 0.000 0.000 0.305 93 V C -0.050 175.992 176.094 -0.086 0.000 1.043 93 V CA -0.581 61.674 62.300 -0.076 0.000 0.888 93 V CB 1.890 33.657 31.823 -0.093 0.000 0.995 93 V HN 0.798 nan 8.190 nan 0.000 0.429 94 S N 4.130 119.804 115.700 -0.043 0.000 2.542 94 S HA 0.970 5.440 4.470 0.000 0.000 0.293 94 S C -1.192 173.332 174.600 -0.127 0.000 1.089 94 S CA -0.477 57.655 58.200 -0.113 0.000 0.961 94 S CB 1.397 64.634 63.200 0.060 0.000 1.062 94 S HN 0.896 nan 8.310 nan 0.000 0.483 95 F N 1.547 121.355 119.950 -0.236 0.000 2.719 95 F HA 0.870 5.397 4.527 0.000 0.000 0.309 95 F C -1.698 173.937 175.800 -0.275 0.000 1.138 95 F CA -1.307 56.340 58.000 -0.588 0.000 0.943 95 F CB 0.600 39.288 39.000 -0.520 0.000 1.304 95 F HN 0.599 nan 8.300 nan 0.000 0.445 96 F N 0.611 120.388 119.950 -0.289 0.000 2.807 96 F HA 0.716 5.243 4.527 0.000 0.000 0.316 96 F C -1.113 174.797 175.800 0.183 0.000 1.162 96 F CA -0.154 57.878 58.000 0.054 0.000 0.910 96 F CB 1.907 40.837 39.000 -0.116 0.000 1.314 96 F HN 0.987 nan 8.300 nan 0.000 0.454 97 S N 1.345 116.859 115.700 -0.309 0.000 2.580 97 S HA 0.374 4.844 4.470 0.000 0.000 0.281 97 S C -1.766 172.793 174.600 -0.067 0.000 1.129 97 S CA -0.335 57.828 58.200 -0.062 0.000 0.862 97 S CB 0.295 63.397 63.200 -0.165 0.000 1.090 97 S HN 1.000 nan 8.310 nan 0.000 0.451 98 W N 3.007 124.469 121.300 0.270 0.000 2.862 98 W HA 0.490 5.150 4.660 0.000 0.000 0.426 98 W C 0.147 176.714 176.519 0.080 0.000 0.950 98 W CA -0.677 56.841 57.345 0.287 0.000 2.150 98 W CB -0.485 29.304 29.460 0.548 0.000 1.161 98 W HN 0.695 nan 8.180 nan 0.000 0.696 99 Q N 2.491 122.186 119.800 -0.175 0.000 2.244 99 Q HA 0.023 4.363 4.340 0.000 0.000 0.278 99 Q C -1.168 174.619 176.000 -0.354 0.000 1.093 99 Q CA -0.777 54.535 55.803 -0.818 0.000 0.916 99 Q CB 1.189 29.280 28.738 -1.078 0.000 1.159 99 Q HN -0.003 nan 8.270 nan 0.000 0.384 100 P HA -0.157 nan 4.420 nan 0.000 0.223 100 P C -0.622 176.647 177.300 -0.052 0.000 1.140 100 P CA 1.359 64.417 63.100 -0.071 0.000 0.783 100 P CB 0.247 31.936 31.700 -0.019 0.000 0.759 101 D N -1.621 118.719 120.400 -0.100 0.000 2.364 101 D HA 0.248 4.888 4.640 0.000 0.000 0.251 101 D C 0.749 177.047 176.300 -0.003 0.000 1.282 101 D CA -0.098 53.883 54.000 -0.032 0.000 0.927 101 D CB 0.131 40.913 40.800 -0.030 0.000 1.267 101 D HN 0.134 nan 8.370 nan 0.000 0.531 102 G N 2.744 111.581 108.800 0.062 0.000 2.212 102 G HA2 -0.250 3.710 3.960 0.000 0.000 0.266 102 G HA3 -0.250 3.710 3.960 0.000 0.000 0.266 102 G C 0.815 175.858 174.900 0.239 0.000 0.978 102 G CA 0.467 45.652 45.100 0.141 0.000 0.632 102 G HN 1.672 nan 8.290 nan 0.000 0.537 103 A N -1.380 121.490 122.820 0.084 0.000 2.466 103 A HA 0.183 4.503 4.320 0.000 0.000 0.295 103 A C 2.345 179.960 177.584 0.051 0.000 1.465 103 A CA 1.589 53.621 52.037 -0.009 0.000 0.744 103 A CB -1.705 17.318 19.000 0.039 0.000 1.098 103 A HN 2.450 nan 8.150 nan 0.000 0.402 104 A N -0.050 122.787 122.820 0.028 0.000 1.873 104 A HA -0.209 4.111 4.320 0.000 0.000 0.218 104 A C 1.918 179.542 177.584 0.068 0.000 1.193 104 A CA 2.269 54.353 52.037 0.080 0.000 0.629 104 A CB -0.483 18.536 19.000 0.033 0.000 0.826 104 A HN 1.123 nan 8.150 nan 0.000 0.447 105 E N -0.709 119.498 120.200 0.011 0.000 2.114 105 E HA -0.256 4.094 4.350 0.000 0.000 0.199 105 E C 1.893 178.518 176.600 0.042 0.000 1.008 105 E CA 1.641 58.088 56.400 0.078 0.000 0.810 105 E CB -0.257 29.490 29.700 0.079 0.000 0.739 105 E HN 0.494 nan 8.360 nan 0.000 0.456 106 L N -0.140 120.998 121.223 -0.141 0.000 1.994 106 L HA -0.126 4.214 4.340 0.000 0.000 0.208 106 L C 1.948 178.551 176.870 -0.445 0.000 1.071 106 L CA 1.993 56.605 54.840 -0.381 0.000 0.745 106 L CB -0.830 40.811 42.059 -0.698 0.000 0.892 106 L HN 0.300 nan 8.230 nan 0.000 0.431 107 W N 0.234 121.411 121.300 -0.205 0.000 2.392 107 W HA -0.135 4.525 4.660 0.000 0.000 0.279 107 W C 2.593 179.034 176.519 -0.130 0.000 1.225 107 W CA 1.119 58.347 57.345 -0.194 0.000 1.233 107 W CB -0.128 29.243 29.460 -0.148 0.000 1.122 107 W HN 0.326 nan 8.180 nan 0.000 0.561 108 E N -0.405 119.862 120.200 0.112 0.000 2.077 108 E HA -0.211 4.139 4.350 0.000 0.000 0.193 108 E C 1.962 178.543 176.600 -0.031 0.000 0.989 108 E CA 1.725 58.170 56.400 0.074 0.000 0.800 108 E CB -0.313 29.478 29.700 0.152 0.000 0.746 108 E HN 0.165 nan 8.360 nan 0.000 0.452 109 C N 0.331 119.576 119.300 -0.091 0.000 2.442 109 C HA -0.104 4.356 4.460 0.000 0.000 0.279 109 C C 2.583 177.485 174.990 -0.147 0.000 1.237 109 C CA 0.555 59.469 59.018 -0.174 0.000 1.722 109 C CB -0.984 26.646 27.740 -0.183 0.000 2.056 109 C HN 0.483 nan 8.230 nan 0.000 0.469 110 L N 0.438 121.550 121.223 -0.185 0.000 2.131 110 L HA -0.167 4.173 4.340 0.000 0.000 0.210 110 L C 2.520 179.464 176.870 0.123 0.000 1.092 110 L CA 1.630 56.415 54.840 -0.091 0.000 0.759 110 L CB -0.751 41.138 42.059 -0.284 0.000 0.903 110 L HN 0.520 nan 8.230 nan 0.000 0.435 111 E N -0.500 119.747 120.200 0.080 0.000 2.122 111 E HA -0.151 4.199 4.350 0.000 0.000 0.190 111 E C 2.032 178.641 176.600 0.014 0.000 0.977 111 E CA 0.556 56.979 56.400 0.039 0.000 0.820 111 E CB 0.070 29.784 29.700 0.024 0.000 0.770 111 E HN 0.527 nan 8.360 nan 0.000 0.462 112 Q N 0.336 120.132 119.800 -0.005 0.000 2.424 112 Q HA 0.042 4.382 4.340 0.000 0.000 0.204 112 Q C 0.832 176.816 176.000 -0.026 0.000 0.933 112 Q CA 0.290 56.079 55.803 -0.025 0.000 0.929 112 Q CB 0.585 29.292 28.738 -0.052 0.000 1.037 112 Q HN 0.021 nan 8.270 nan 0.000 0.511 113 T N -0.269 114.273 114.554 -0.021 0.000 2.828 113 T HA 0.076 4.426 4.350 0.000 0.000 0.290 113 T C 0.439 175.148 174.700 0.014 0.000 1.019 113 T CA 0.083 62.155 62.100 -0.046 0.000 1.031 113 T CB 0.792 69.593 68.868 -0.113 0.000 1.001 113 T HN 0.141 nan 8.240 nan 0.000 0.531 114 Q N 2.082 121.861 119.800 -0.035 0.000 2.086 114 Q HA 0.306 4.646 4.340 0.000 0.000 0.220 114 Q C 1.239 177.193 176.000 -0.076 0.000 0.792 114 Q CA -0.098 55.700 55.803 -0.009 0.000 1.062 114 Q CB 0.505 29.240 28.738 -0.006 0.000 1.198 114 Q HN 0.592 nan 8.270 nan 0.000 0.466 115 L N 0.095 121.224 121.223 -0.157 0.000 2.509 115 L HA 0.249 4.589 4.340 0.000 0.000 0.222 115 L C 0.690 177.403 176.870 -0.261 0.000 1.123 115 L CA 0.460 55.169 54.840 -0.218 0.000 0.856 115 L CB 0.230 42.081 42.059 -0.347 0.000 0.985 115 L HN 0.205 nan 8.230 nan 0.000 0.456 116 I N 0.597 120.970 120.570 -0.328 0.000 2.365 116 I HA 0.051 4.221 4.170 0.000 0.000 0.291 116 I C 0.301 176.106 176.117 -0.520 0.000 1.004 116 I CA -0.138 60.831 61.300 -0.551 0.000 1.311 116 I CB 1.270 38.679 38.000 -0.985 0.000 1.401 116 I HN 0.099 nan 8.210 nan 0.000 0.491 117 E N 5.650 125.606 120.200 -0.405 0.000 2.122 117 E HA 0.030 4.380 4.350 0.000 0.000 0.288 117 E C -0.007 176.501 176.600 -0.152 0.000 1.260 117 E CA -0.062 56.213 56.400 -0.208 0.000 1.344 117 E CB 0.123 29.747 29.700 -0.126 0.000 1.337 117 E HN 0.610 nan 8.360 nan 0.000 0.484 118 W N 0.727 122.013 121.300 -0.023 0.000 2.331 118 W HA -0.173 4.487 4.660 0.000 0.000 0.291 118 W C 1.973 178.489 176.519 -0.006 0.000 1.214 118 W CA 0.889 58.227 57.345 -0.013 0.000 1.228 118 W CB 0.033 29.483 29.460 -0.017 0.000 1.135 118 W HN 0.231 nan 8.180 nan 0.000 0.537 119 T N -0.875 113.802 114.554 0.205 0.000 3.044 119 T HA -0.002 4.348 4.350 0.000 0.000 0.250 119 T C 1.025 175.766 174.700 0.067 0.000 1.081 119 T CA 0.458 62.631 62.100 0.121 0.000 1.040 119 T CB 0.039 68.967 68.868 0.099 0.000 0.962 119 T HN 0.129 nan 8.240 nan 0.000 0.506 120 Q N 0.599 120.425 119.800 0.042 0.000 2.225 120 Q HA 0.397 4.737 4.340 0.000 0.000 0.259 120 Q C 0.980 176.987 176.000 0.012 0.000 0.872 120 Q CA -0.305 55.509 55.803 0.017 0.000 1.042 120 Q CB 0.604 29.340 28.738 -0.004 0.000 1.142 120 Q HN 0.435 nan 8.270 nan 0.000 0.463 121 G N 0.686 109.502 108.800 0.028 0.000 2.176 121 G HA2 -0.312 3.648 3.960 0.000 0.000 0.252 121 G HA3 -0.312 3.648 3.960 0.000 0.000 0.252 121 G C 0.244 175.150 174.900 0.010 0.000 1.024 121 G CA 0.036 45.152 45.100 0.027 0.000 0.755 121 G HN 0.566 nan 8.290 nan 0.000 0.507 122 A N -0.716 122.093 122.820 -0.018 0.000 2.498 122 A HA 0.576 4.896 4.320 0.000 0.000 0.239 122 A C 0.385 177.951 177.584 -0.031 0.000 1.068 122 A CA 0.554 52.554 52.037 -0.063 0.000 0.766 122 A CB 0.663 19.558 19.000 -0.174 0.000 1.003 122 A HN 1.638 nan 8.150 nan 0.000 0.497 123 L N 3.255 124.459 121.223 -0.033 0.000 2.287 123 L HA 0.535 4.875 4.340 0.000 0.000 0.287 123 L C -1.045 175.777 176.870 -0.079 0.000 1.022 123 L CA -0.480 54.350 54.840 -0.016 0.000 0.814 123 L CB 1.113 43.187 42.059 0.025 0.000 1.217 123 L HN 0.492 nan 8.230 nan 0.000 0.420 124 L N 5.136 126.309 121.223 -0.084 0.000 2.261 124 L HA 0.446 4.786 4.340 0.000 0.000 0.289 124 L C 0.580 177.193 176.870 -0.428 0.000 1.059 124 L CA 0.083 54.834 54.840 -0.147 0.000 0.816 124 L CB 0.733 42.798 42.059 0.009 0.000 1.191 124 L HN 0.796 nan 8.230 nan 0.000 0.431 125 T N 0.170 114.354 114.554 -0.617 0.000 2.907 125 T HA 0.320 4.670 4.350 0.000 0.000 0.284 125 T C 0.575 174.499 174.700 -1.294 0.000 1.004 125 T CA -0.755 60.562 62.100 -1.304 0.000 1.063 125 T CB 0.871 69.245 68.868 -0.823 0.000 0.992 125 T HN 0.719 nan 8.240 nan 0.000 0.483 126 N N 0.170 117.544 118.700 -2.211 0.000 2.699 126 N HA -0.170 4.570 4.740 0.000 0.000 0.256 126 N C -0.674 174.499 175.510 -0.562 0.000 0.993 126 N CA 0.275 52.555 53.050 -1.283 0.000 0.759 126 N CB -2.203 35.876 38.487 -0.681 0.000 0.906 126 N HN 0.530 nan 8.380 nan 0.000 0.541 127 V N 0.272 119.896 119.914 -0.482 0.000 2.488 127 V HA 0.093 4.213 4.120 0.000 0.000 0.277 127 V C 1.144 177.250 176.094 0.020 0.000 1.046 127 V CA -0.607 61.564 62.300 -0.215 0.000 0.986 127 V CB 1.286 33.049 31.823 -0.100 0.000 0.989 127 V HN 0.356 nan 8.190 nan 0.000 0.475 128 D N 3.214 123.722 120.400 0.180 0.000 2.443 128 D HA 0.040 4.680 4.640 0.000 0.000 0.239 128 D C 1.146 177.484 176.300 0.063 0.000 1.136 128 D CA -0.159 53.920 54.000 0.133 0.000 0.879 128 D CB 1.188 42.018 40.800 0.049 0.000 1.195 128 D HN 0.469 nan 8.370 nan 0.000 0.443 129 L N 3.089 124.343 121.223 0.051 0.000 2.187 129 L HA -0.132 4.208 4.340 0.000 0.000 0.213 129 L C 2.342 179.235 176.870 0.037 0.000 1.100 129 L CA 1.303 56.181 54.840 0.063 0.000 0.765 129 L CB -0.329 41.770 42.059 0.066 0.000 0.904 129 L HN 0.555 nan 8.230 nan 0.000 0.437 130 G N -1.437 107.308 108.800 -0.092 0.000 2.813 130 G HA2 -0.114 3.846 3.960 0.000 0.000 0.209 130 G HA3 -0.114 3.846 3.960 0.000 0.000 0.209 130 G C 0.984 175.926 174.900 0.071 0.000 1.150 130 G CA -0.014 45.025 45.100 -0.103 0.000 0.785 130 G HN 0.250 nan 8.290 nan 0.000 0.535 131 F N -0.604 119.528 119.950 0.303 0.000 2.724 131 F HA 0.271 4.798 4.527 0.000 0.000 0.306 131 F C 2.361 178.425 175.800 0.441 0.000 1.100 131 F CA -1.392 56.911 58.000 0.505 0.000 1.255 131 F CB -0.660 38.662 39.000 0.536 0.000 1.072 131 F HN 0.064 nan 8.300 nan 0.000 0.589 132 C N 0.594 120.148 119.300 0.423 0.000 2.388 132 C HA -0.250 4.210 4.460 0.000 0.000 0.277 132 C C 2.794 177.924 174.990 0.233 0.000 1.210 132 C CA 1.858 61.055 59.018 0.298 0.000 1.743 132 C CB -1.187 26.665 27.740 0.187 0.000 2.047 132 C HN 0.561 nan 8.230 nan 0.000 0.458 133 N N 0.273 119.071 118.700 0.164 0.000 2.058 133 N HA -0.164 4.576 4.740 0.000 0.000 0.191 133 N C 1.954 177.485 175.510 0.035 0.000 1.037 133 N CA 1.585 54.684 53.050 0.083 0.000 0.848 133 N CB -0.360 38.153 38.487 0.045 0.000 1.021 133 N HN 0.424 nan 8.380 nan 0.000 0.422 134 R N -0.195 120.303 120.500 -0.004 0.000 2.091 134 R HA -0.073 4.267 4.340 0.000 0.000 0.238 134 R C 2.031 178.224 176.300 -0.178 0.000 1.136 134 R CA 1.190 57.137 56.100 -0.255 0.000 0.959 134 R CB -0.591 29.311 30.300 -0.664 0.000 0.856 134 R HN 0.197 nan 8.270 nan 0.000 0.437 135 V N 1.027 121.073 119.914 0.220 0.000 2.626 135 V HA -0.199 3.921 4.120 0.000 0.000 0.252 135 V C 1.628 177.832 176.094 0.184 0.000 1.067 135 V CA 1.790 64.323 62.300 0.388 0.000 1.081 135 V CB -0.201 32.002 31.823 0.633 0.000 0.686 135 V HN 0.372 nan 8.190 nan 0.000 0.468 136 K N -0.425 120.054 120.400 0.132 0.000 2.103 136 K HA -0.119 4.201 4.320 0.000 0.000 0.204 136 K C 2.016 178.608 176.600 -0.012 0.000 1.052 136 K CA 1.569 57.904 56.287 0.080 0.000 0.945 136 K CB -0.113 32.434 32.500 0.078 0.000 0.722 136 K HN 0.573 nan 8.250 nan 0.000 0.443 137 E N 0.910 121.074 120.200 -0.061 0.000 2.077 137 E HA -0.201 4.149 4.350 0.000 0.000 0.193 137 E C 1.951 178.444 176.600 -0.178 0.000 0.989 137 E CA 0.852 57.183 56.400 -0.115 0.000 0.800 137 E CB -0.090 29.523 29.700 -0.145 0.000 0.746 137 E HN 0.082 nan 8.360 nan 0.000 0.452 138 L N 1.312 122.395 121.223 -0.234 0.000 2.012 138 L HA -0.159 4.181 4.340 0.000 0.000 0.210 138 L C 2.247 178.799 176.870 -0.530 0.000 1.073 138 L CA 2.174 56.780 54.840 -0.390 0.000 0.748 138 L CB -0.889 40.925 42.059 -0.408 0.000 0.891 138 L HN 0.057 nan 8.230 nan 0.000 0.431 139 A N -1.053 121.531 122.820 -0.394 0.000 1.917 139 A HA -0.200 4.120 4.320 0.000 0.000 0.219 139 A C 2.278 179.767 177.584 -0.159 0.000 1.182 139 A CA 2.357 54.255 52.037 -0.232 0.000 0.633 139 A CB -1.212 17.845 19.000 0.095 0.000 0.819 139 A HN 0.357 nan 8.150 nan 0.000 0.448 140 V N 0.658 120.497 119.914 -0.124 0.000 2.358 140 V HA -0.201 3.919 4.120 0.000 0.000 0.246 140 V C 2.863 178.883 176.094 -0.124 0.000 1.047 140 V CA 2.203 64.449 62.300 -0.089 0.000 1.035 140 V CB -0.867 30.916 31.823 -0.067 0.000 0.658 140 V HN 0.825 nan 8.190 nan 0.000 0.452 141 S N 0.285 115.877 115.700 -0.180 0.000 2.500 141 S HA -0.130 4.340 4.470 0.000 0.000 0.239 141 S C 1.617 176.099 174.600 -0.196 0.000 0.989 141 S CA 0.768 58.860 58.200 -0.180 0.000 0.951 141 S CB -0.215 62.861 63.200 -0.208 0.000 0.759 141 S HN 0.495 nan 8.310 nan 0.000 0.523 142 R N 0.175 120.531 120.500 -0.240 0.000 2.509 142 R HA 0.386 4.726 4.340 0.000 0.000 0.300 142 R C 1.482 177.739 176.300 -0.072 0.000 0.985 142 R CA 0.406 56.382 56.100 -0.207 0.000 1.092 142 R CB -0.247 29.800 30.300 -0.422 0.000 1.237 142 R HN 0.572 nan 8.270 nan 0.000 0.546 143 G N -0.007 108.760 108.800 -0.056 0.000 2.201 143 G HA2 -0.252 3.708 3.960 0.000 0.000 0.212 143 G HA3 -0.252 3.708 3.960 0.000 0.000 0.212 143 G C 0.104 175.011 174.900 0.012 0.000 0.994 143 G CA -0.089 45.004 45.100 -0.011 0.000 0.644 143 G HN 0.098 nan 8.290 nan 0.000 0.508 144 V N 2.404 122.330 119.914 0.020 0.000 2.585 144 V HA 0.412 4.532 4.120 0.000 0.000 0.296 144 V C 1.759 177.866 176.094 0.022 0.000 1.035 144 V CA 1.476 63.802 62.300 0.044 0.000 1.084 144 V CB 1.162 33.029 31.823 0.074 0.000 0.953 144 V HN 0.759 nan 8.190 nan 0.000 0.483 145 T N 0.660 115.230 114.554 0.026 0.000 3.010 145 T HA 0.574 4.924 4.350 0.000 0.000 0.257 145 T C 0.303 175.016 174.700 0.021 0.000 1.020 145 T CA 0.444 62.554 62.100 0.017 0.000 0.938 145 T CB 0.487 69.363 68.868 0.014 0.000 1.049 145 T HN 1.039 nan 8.240 nan 0.000 0.522 146 A N 0.890 123.728 122.820 0.031 0.000 2.465 146 A HA 0.737 5.057 4.320 0.000 0.000 0.292 146 A C -1.255 176.355 177.584 0.044 0.000 1.041 146 A CA -0.861 51.196 52.037 0.032 0.000 0.718 146 A CB 1.083 20.100 19.000 0.028 0.000 1.266 146 A HN 0.422 nan 8.150 nan 0.000 0.403 147 I N 0.904 121.501 120.570 0.044 0.000 2.689 147 I HA 0.426 4.596 4.170 0.000 0.000 0.299 147 I C -0.379 175.767 176.117 0.048 0.000 1.059 147 I CA -0.516 60.818 61.300 0.056 0.000 1.055 147 I CB 2.539 40.579 38.000 0.066 0.000 1.243 147 I HN 0.721 nan 8.210 nan 0.000 0.425 148 Q N 6.233 126.064 119.800 0.053 0.000 2.607 148 Q HA 0.355 4.695 4.340 0.000 0.000 0.247 148 Q C -2.539 173.493 176.000 0.053 0.000 1.033 148 Q CA -1.617 54.212 55.803 0.043 0.000 0.769 148 Q CB 1.662 30.422 28.738 0.035 0.000 1.169 148 Q HN 0.305 nan 8.270 nan 0.000 0.508 149 P HA 0.376 nan 4.420 nan 0.000 0.287 149 P C -1.135 176.193 177.300 0.047 0.000 1.270 149 P CA -0.678 62.461 63.100 0.065 0.000 0.844 149 P CB 1.394 33.135 31.700 0.069 0.000 1.068 150 R N 0.431 120.965 120.500 0.056 0.000 2.584 150 R HA 0.409 4.749 4.340 0.000 0.000 0.276 150 R C -0.830 175.482 176.300 0.019 0.000 1.046 150 R CA -0.919 55.188 56.100 0.011 0.000 0.906 150 R CB 1.264 31.543 30.300 -0.035 0.000 1.215 150 R HN 0.336 nan 8.270 nan 0.000 0.449 151 Q N 1.995 121.780 119.800 -0.025 0.000 2.286 151 Q HA 0.342 4.682 4.340 0.000 0.000 0.257 151 Q C -0.653 175.268 176.000 -0.132 0.000 0.941 151 Q CA -0.381 55.407 55.803 -0.024 0.000 0.912 151 Q CB 1.878 30.605 28.738 -0.018 0.000 1.192 151 Q HN 0.585 nan 8.270 nan 0.000 0.410 152 C N 2.860 122.146 119.300 -0.025 0.000 2.563 152 C HA 0.580 5.040 4.460 0.000 0.000 0.314 152 C C -0.610 174.550 174.990 0.284 0.000 1.199 152 C CA -0.908 58.088 59.018 -0.037 0.000 1.564 152 C CB 0.460 28.123 27.740 -0.127 0.000 2.173 152 C HN 0.630 nan 8.230 nan 0.000 0.485 153 F N 1.875 121.930 119.950 0.174 0.000 2.408 153 F HA 0.586 5.113 4.527 0.000 0.000 0.344 153 F C 0.959 176.721 175.800 -0.063 0.000 1.112 153 F CA -0.422 57.631 58.000 0.089 0.000 1.096 153 F CB 0.608 39.617 39.000 0.015 0.000 1.129 153 F HN 0.768 nan 8.300 nan 0.000 0.486 157 L N 3.939 124.954 121.223 -0.346 0.000 2.438 157 L HA 0.820 5.160 4.340 0.000 0.000 0.270 157 L C 0.419 177.119 176.870 -0.284 0.000 0.972 157 L CA 0.172 54.695 54.840 -0.528 0.000 0.831 157 L CB 2.277 43.605 42.059 -1.219 0.000 1.273 157 L HN 0.965 nan 8.230 nan 0.000 0.405 158 S N 2.786 118.375 115.700 -0.185 0.000 2.569 158 S HA 0.012 4.482 4.470 0.000 0.000 0.274 158 S C 1.237 175.803 174.600 -0.057 0.000 1.353 158 S CA 0.407 58.551 58.200 -0.095 0.000 1.023 158 S CB 0.242 63.401 63.200 -0.069 0.000 0.876 158 S HN 0.874 nan 8.310 nan 0.000 0.540 159 H N 1.689 120.714 119.070 -0.074 0.000 2.321 159 H HA -0.107 4.449 4.556 0.000 0.000 0.300 159 H C 1.606 176.949 175.328 0.025 0.000 1.087 159 H CA 2.360 58.395 56.048 -0.021 0.000 1.319 159 H CB -0.255 29.493 29.762 -0.023 0.000 1.379 159 H HN 0.854 nan 8.280 nan 0.000 0.501 160 E N 0.726 120.928 120.200 0.004 0.000 2.070 160 E HA -0.171 4.179 4.350 0.000 0.000 0.197 160 E C 2.028 178.608 176.600 -0.034 0.000 1.004 160 E CA 1.572 57.951 56.400 -0.035 0.000 0.805 160 E CB -0.131 29.553 29.700 -0.027 0.000 0.744 160 E HN 0.521 nan 8.360 nan 0.000 0.451 161 D N -0.008 120.356 120.400 -0.060 0.000 2.097 161 D HA -0.110 4.530 4.640 0.000 0.000 0.195 161 D C 1.916 178.167 176.300 -0.082 0.000 0.989 161 D CA 1.533 55.491 54.000 -0.070 0.000 0.827 161 D CB -0.385 40.352 40.800 -0.106 0.000 0.966 161 D HN 0.221 nan 8.370 nan 0.000 0.456 162 A N 0.364 123.108 122.820 -0.127 0.000 1.902 162 A HA -0.174 4.146 4.320 0.000 0.000 0.217 162 A C 2.119 179.636 177.584 -0.112 0.000 1.181 162 A CA 0.958 52.917 52.037 -0.129 0.000 0.623 162 A CB -0.999 17.917 19.000 -0.140 0.000 0.818 162 A HN 0.237 nan 8.150 nan 0.000 0.443 163 F N 0.494 120.256 119.950 -0.313 0.000 2.134 163 F HA -0.208 4.319 4.527 0.000 0.000 0.299 163 F C 1.793 177.512 175.800 -0.136 0.000 1.097 163 F CA 1.790 59.628 58.000 -0.270 0.000 1.264 163 F CB -0.196 38.593 39.000 -0.351 0.000 1.001 163 F HN 0.260 nan 8.300 nan 0.000 0.479 164 C N 0.893 120.285 119.300 0.154 0.000 2.688 164 C HA 0.654 5.114 4.460 0.000 0.000 0.297 164 C C 1.168 176.160 174.990 0.003 0.000 1.308 164 C CA -0.616 58.461 59.018 0.098 0.000 1.726 164 C CB -2.348 25.467 27.740 0.125 0.000 1.982 164 C HN 0.451 nan 8.230 nan 0.000 0.604 165 A N 1.397 124.196 122.820 -0.036 0.000 2.425 165 A HA 0.361 4.682 4.320 0.000 0.000 0.242 165 A C 0.237 177.800 177.584 -0.035 0.000 1.077 165 A CA 0.431 52.447 52.037 -0.036 0.000 0.781 165 A CB 0.360 19.334 19.000 -0.043 0.000 1.020 165 A HN 0.634 nan 8.150 nan 0.000 0.494 166 K N -0.189 120.199 120.400 -0.020 0.000 2.090 166 K HA 0.573 4.893 4.320 0.000 0.000 0.249 166 K C -0.978 175.613 176.600 -0.016 0.000 0.995 166 K CA -0.484 55.793 56.287 -0.017 0.000 0.914 166 K CB 1.766 34.261 32.500 -0.008 0.000 1.057 166 K HN 0.455 nan 8.250 nan 0.000 0.462 167 V N 3.164 123.069 119.914 -0.016 0.000 2.623 167 V HA 0.338 4.458 4.120 0.000 0.000 0.304 167 V C -2.497 173.591 176.094 -0.009 0.000 1.054 167 V CA -1.944 60.348 62.300 -0.013 0.000 0.882 167 V CB 1.667 33.478 31.823 -0.020 0.000 1.002 167 V HN 0.632 nan 8.190 nan 0.000 0.424 168 P HA 0.274 nan 4.420 nan 0.000 0.270 168 P C -1.232 176.067 177.300 -0.000 0.000 1.227 168 P CA -0.054 63.043 63.100 -0.004 0.000 0.788 168 P CB 0.336 32.032 31.700 -0.007 0.000 0.926 169 D N -0.093 120.311 120.400 0.007 0.000 2.210 169 D HA 0.299 4.939 4.640 0.000 0.000 0.249 169 D C -0.590 175.725 176.300 0.026 0.000 1.078 169 D CA -0.285 53.724 54.000 0.014 0.000 0.875 169 D CB 0.358 41.168 40.800 0.016 0.000 1.175 169 D HN 0.100 nan 8.370 nan 0.000 0.440 170 L N 4.380 125.624 121.223 0.036 0.000 2.281 170 L HA 0.406 4.746 4.340 0.000 0.000 0.285 170 L C -2.272 174.661 176.870 0.106 0.000 1.074 170 L CA -1.341 53.540 54.840 0.069 0.000 0.817 170 L CB 0.522 42.621 42.059 0.068 0.000 1.168 170 L HN 0.271 nan 8.230 nan 0.000 0.434 171 P HA 0.139 nan 4.420 nan 0.000 0.266 171 P C 0.652 178.017 177.300 0.108 0.000 1.195 171 P CA 0.049 63.243 63.100 0.157 0.000 0.768 171 P CB 0.757 32.609 31.700 0.253 0.000 0.838 172 S N 1.791 117.503 115.700 0.020 0.000 2.400 172 S HA -0.243 4.227 4.470 0.000 0.000 0.234 172 S C 1.395 175.926 174.600 -0.115 0.000 1.049 172 S CA 1.717 59.899 58.200 -0.029 0.000 1.039 172 S CB -0.568 62.609 63.200 -0.039 0.000 0.856 172 S HN 0.613 nan 8.310 nan 0.000 0.465 173 E N -0.019 120.025 120.200 -0.259 0.000 2.267 173 E HA -0.008 4.343 4.350 0.000 0.000 0.197 173 E C -0.005 176.139 176.600 -0.760 0.000 0.998 173 E CA 0.738 56.785 56.400 -0.589 0.000 0.830 173 E CB -0.098 29.044 29.700 -0.930 0.000 0.751 173 E HN 0.504 nan 8.360 nan 0.000 0.491 174 F N -0.300 119.650 119.950 -0.000 0.000 2.598 174 F HA 0.504 5.031 4.527 0.000 0.000 0.327 174 F C 0.353 176.153 175.800 0.000 0.000 1.057 174 F CA -1.133 56.868 58.000 0.001 0.000 0.957 174 F CB 1.531 40.531 39.000 -0.001 0.000 1.278 174 F HN -0.342 nan 8.300 nan 0.000 0.484 175 E N 1.624 121.960 120.200 0.228 0.000 2.343 175 E HA 0.531 4.881 4.350 0.000 0.000 0.270 175 E C -1.403 175.254 176.600 0.095 0.000 0.895 175 E CA -0.988 55.483 56.400 0.118 0.000 0.767 175 E CB 2.984 32.729 29.700 0.075 0.000 1.248 175 E HN 0.450 nan 8.360 nan 0.000 0.440 176 I N -0.287 120.316 120.570 0.055 0.000 2.530 176 I HA 0.675 4.845 4.170 0.000 0.000 0.297 176 I C -0.645 175.482 176.117 0.016 0.000 1.011 176 I CA -0.839 60.478 61.300 0.029 0.000 1.107 176 I CB 1.229 39.237 38.000 0.013 0.000 1.285 176 I HN 0.680 nan 8.210 nan 0.000 0.436 177 R N 3.770 124.273 120.500 0.005 0.000 2.712 177 R HA 0.538 4.878 4.340 0.000 0.000 0.272 177 R C -1.157 175.128 176.300 -0.026 0.000 1.032 177 R CA -1.026 55.070 56.100 -0.007 0.000 0.874 177 R CB 1.668 31.965 30.300 -0.004 0.000 1.256 177 R HN 0.785 nan 8.270 nan 0.000 0.468 178 R N 1.609 122.088 120.500 -0.035 0.000 2.643 178 R HA 0.227 4.567 4.340 0.000 0.000 0.270 178 R C -0.281 175.972 176.300 -0.079 0.000 1.061 178 R CA -0.333 55.731 56.100 -0.059 0.000 1.107 178 R CB 0.509 30.780 30.300 -0.048 0.000 0.999 178 R HN 0.564 nan 8.270 nan 0.000 0.460 179 L N 3.738 124.882 121.223 -0.131 0.000 2.472 179 L HA 0.271 4.611 4.340 0.000 0.000 0.260 179 L C 0.668 177.470 176.870 -0.113 0.000 1.209 179 L CA -0.035 54.716 54.840 -0.148 0.000 0.817 179 L CB 0.374 42.271 42.059 -0.271 0.000 1.106 179 L HN 0.736 nan 8.230 nan 0.000 0.479 180 R N 0.631 121.070 120.500 -0.102 0.000 2.867 180 R HA 0.657 4.997 4.340 0.000 0.000 0.268 180 R C 0.421 176.667 176.300 -0.090 0.000 1.014 180 R CA -0.350 55.698 56.100 -0.086 0.000 0.946 180 R CB 1.252 31.511 30.300 -0.068 0.000 1.208 180 R HN 0.541 nan 8.270 nan 0.000 0.477 181 A N 1.322 124.092 122.820 -0.084 0.000 1.915 181 A HA -0.332 3.988 4.320 0.000 0.000 0.220 181 A C 1.947 179.475 177.584 -0.093 0.000 1.198 181 A CA 2.284 54.269 52.037 -0.086 0.000 0.647 181 A CB -1.064 17.888 19.000 -0.080 0.000 0.825 181 A HN 0.958 nan 8.150 nan 0.000 0.456 182 E N -0.706 119.443 120.200 -0.085 0.000 2.209 182 E HA -0.244 4.106 4.350 0.000 0.000 0.196 182 E C 0.881 177.414 176.600 -0.111 0.000 0.993 182 E CA 1.305 57.653 56.400 -0.088 0.000 0.819 182 E CB -0.471 29.187 29.700 -0.069 0.000 0.745 182 E HN 0.571 nan 8.360 nan 0.000 0.477 183 D N 1.386 121.711 120.400 -0.124 0.000 2.183 183 D HA -0.042 4.598 4.640 0.000 0.000 0.203 183 D C 2.039 178.202 176.300 -0.228 0.000 0.969 183 D CA 1.287 55.182 54.000 -0.175 0.000 0.842 183 D CB -0.246 40.449 40.800 -0.174 0.000 0.957 183 D HN 0.341 nan 8.370 nan 0.000 0.484 184 A N 1.570 124.288 122.820 -0.169 0.000 1.903 184 A HA -0.078 4.242 4.320 0.000 0.000 0.219 184 A C 1.638 179.079 177.584 -0.239 0.000 1.191 184 A CA 1.744 53.676 52.037 -0.175 0.000 0.638 184 A CB -0.807 18.108 19.000 -0.142 0.000 0.823 184 A HN 0.296 nan 8.150 nan 0.000 0.451 188 H N 0.425 119.083 119.070 -0.686 0.000 2.428 188 H HA -0.046 4.511 4.556 0.000 0.000 0.296 188 H C 1.764 176.828 175.328 -0.441 0.000 1.062 188 H CA 2.124 57.642 56.048 -0.884 0.000 1.350 188 H CB 0.189 29.554 29.762 -0.662 0.000 1.403 188 H HN 0.725 nan 8.280 nan 0.000 0.533 189 D N -0.037 120.301 120.400 -0.104 0.000 2.264 189 D HA -0.111 4.529 4.640 0.000 0.000 0.208 189 D C 1.832 178.177 176.300 0.075 0.000 0.966 189 D CA 1.174 55.184 54.000 0.017 0.000 0.864 189 D CB -0.015 40.792 40.800 0.012 0.000 0.933 189 D HN 0.336 nan 8.370 nan 0.000 0.499 190 S N -1.342 114.433 115.700 0.125 0.000 2.631 190 S HA 0.069 4.539 4.470 0.000 0.000 0.217 190 S C -0.044 174.777 174.600 0.369 0.000 0.958 190 S CA -0.697 57.664 58.200 0.269 0.000 0.920 190 S CB -0.394 63.066 63.200 0.435 0.000 0.776 190 S HN 0.139 nan 8.310 nan 0.000 0.517 191 W N 3.642 124.940 121.300 -0.005 0.000 2.335 191 W HA 0.407 5.067 4.660 0.000 0.000 0.306 191 W C -1.675 174.816 176.519 -0.047 0.000 1.216 191 W CA -2.700 54.607 57.345 -0.064 0.000 1.237 191 W CB 0.755 30.085 29.460 -0.216 0.000 1.243 191 W HN 0.118 nan 8.180 nan 0.000 0.493 192 P HA -0.093 nan 4.420 nan 0.000 0.217 192 P C 0.184 177.515 177.300 0.052 0.000 1.154 192 P CA 1.440 64.582 63.100 0.070 0.000 0.841 192 P CB 0.683 32.397 31.700 0.023 0.000 0.790 193 N N 0.932 119.639 118.700 0.013 0.000 2.699 193 N HA 0.072 4.812 4.740 0.000 0.000 0.317 193 N C -0.061 175.466 175.510 0.029 0.000 1.661 193 N CA -0.144 52.910 53.050 0.008 0.000 0.979 193 N CB 0.492 38.956 38.487 -0.037 0.000 1.329 193 N HN 0.371 nan 8.380 nan 0.000 0.497 194 K N -0.211 120.265 120.400 0.126 0.000 2.165 194 K HA 0.234 4.554 4.320 0.000 0.000 0.270 194 K C 0.622 177.347 176.600 0.207 0.000 1.091 194 K CA -0.095 56.340 56.287 0.246 0.000 1.019 194 K CB -0.037 32.597 32.500 0.222 0.000 1.101 194 K HN 0.154 nan 8.250 nan 0.000 0.397 195 G N 2.633 111.533 108.800 0.167 0.000 3.941 195 G HA2 -0.009 3.951 3.960 0.000 0.000 0.222 195 G HA3 -0.009 3.951 3.960 0.000 0.000 0.222 195 G C 0.542 175.519 174.900 0.129 0.000 1.118 195 G CA -0.299 44.884 45.100 0.139 0.000 0.880 195 G HN 0.553 nan 8.290 nan 0.000 0.546 196 E N -0.257 120.027 120.200 0.141 0.000 2.372 196 E HA 0.240 4.590 4.350 0.000 0.000 0.201 196 E C 1.084 177.798 176.600 0.190 0.000 0.938 196 E CA 0.160 56.631 56.400 0.119 0.000 0.944 196 E CB 1.268 31.000 29.700 0.053 0.000 0.937 196 E HN 0.243 nan 8.360 nan 0.000 0.495 197 G N 1.184 110.208 108.800 0.374 0.000 2.513 197 G HA2 0.401 4.361 3.960 0.000 0.000 0.317 197 G HA3 0.401 4.361 3.960 0.000 0.000 0.317 197 G C -0.486 174.748 174.900 0.557 0.000 1.277 197 G CA -0.476 44.965 45.100 0.570 0.000 0.955 197 G HN 0.059 nan 8.290 nan 0.000 0.484 198 S N 2.158 118.096 115.700 0.396 0.000 2.687 198 S HA 0.390 4.860 4.470 0.000 0.000 0.283 198 S C 1.411 176.053 174.600 0.069 0.000 1.170 198 S CA -0.846 57.489 58.200 0.225 0.000 1.008 198 S CB 1.587 64.849 63.200 0.103 0.000 1.026 198 S HN 0.521 nan 8.310 nan 0.000 0.541 199 L N 0.858 121.914 121.223 -0.277 0.000 2.046 199 L HA -0.094 4.246 4.340 0.000 0.000 0.208 199 L C 2.886 179.646 176.870 -0.183 0.000 1.077 199 L CA 2.200 56.799 54.840 -0.402 0.000 0.747 199 L CB -0.804 40.961 42.059 -0.490 0.000 0.896 199 L HN 1.071 nan 8.230 nan 0.000 0.432 200 T N -1.908 112.578 114.554 -0.113 0.000 2.915 200 T HA -0.270 4.080 4.350 0.000 0.000 0.269 200 T C 1.786 176.472 174.700 -0.024 0.000 1.071 200 T CA 1.315 63.364 62.100 -0.085 0.000 1.132 200 T CB -0.335 68.487 68.868 -0.077 0.000 0.878 200 T HN 0.504 nan 8.240 nan 0.000 0.479 201 Y N 1.408 121.652 120.300 -0.094 0.000 2.133 201 Y HA 0.055 4.605 4.550 0.000 0.000 0.287 201 Y C 1.860 177.713 175.900 -0.079 0.000 1.134 201 Y CA 0.965 59.029 58.100 -0.060 0.000 1.133 201 Y CB -0.941 37.539 38.460 0.033 0.000 0.987 201 Y HN 0.191 nan 8.280 nan 0.000 0.502 202 L N 0.846 121.931 121.223 -0.230 0.000 2.079 202 L HA -0.261 4.079 4.340 0.000 0.000 0.210 202 L C 2.571 179.331 176.870 -0.184 0.000 1.081 202 L CA 1.913 56.531 54.840 -0.369 0.000 0.752 202 L CB -1.181 40.677 42.059 -0.334 0.000 0.896 202 L HN 0.317 nan 8.230 nan 0.000 0.433 203 Q N -1.578 118.134 119.800 -0.148 0.000 2.170 203 Q HA -0.152 4.188 4.340 0.000 0.000 0.203 203 Q C 2.307 178.233 176.000 -0.124 0.000 0.976 203 Q CA 1.419 57.149 55.803 -0.121 0.000 0.858 203 Q CB -0.185 28.473 28.738 -0.133 0.000 0.907 203 Q HN 0.592 nan 8.270 nan 0.000 0.433 204 A N 0.416 123.147 122.820 -0.148 0.000 1.898 204 A HA -0.127 4.193 4.320 0.000 0.000 0.216 204 A C 1.974 179.541 177.584 -0.028 0.000 1.181 204 A CA 0.879 52.850 52.037 -0.110 0.000 0.620 204 A CB -0.537 18.383 19.000 -0.133 0.000 0.819 204 A HN 0.304 nan 8.150 nan 0.000 0.442 205 L N -0.714 120.445 121.223 -0.106 0.000 2.083 205 L HA -0.132 4.208 4.340 0.000 0.000 0.209 205 L C 2.522 179.476 176.870 0.140 0.000 1.083 205 L CA 1.249 56.090 54.840 0.001 0.000 0.752 205 L CB -0.376 41.613 42.059 -0.117 0.000 0.899 205 L HN 0.348 nan 8.230 nan 0.000 0.433 206 V N -0.125 119.857 119.914 0.115 0.000 2.759 206 V HA -0.238 3.882 4.120 0.000 0.000 0.256 206 V C 2.612 178.679 176.094 -0.046 0.000 1.080 206 V CA 1.669 64.001 62.300 0.052 0.000 1.101 206 V CB -0.335 31.492 31.823 0.006 0.000 0.698 206 V HN 0.444 nan 8.190 nan 0.000 0.477 207 R N -1.363 119.073 120.500 -0.106 0.000 2.066 207 R HA 0.005 4.345 4.340 0.000 0.000 0.224 207 R C 1.872 177.913 176.300 -0.431 0.000 1.122 207 R CA 1.851 57.767 56.100 -0.308 0.000 0.974 207 R CB -0.223 29.818 30.300 -0.431 0.000 0.871 207 R HN 0.524 nan 8.270 nan 0.000 0.435 208 F N -0.103 119.859 119.950 0.021 0.000 2.731 208 F HA 0.305 4.832 4.527 0.000 0.000 0.298 208 F C 0.312 176.206 175.800 0.157 0.000 1.106 208 F CA -0.289 57.742 58.000 0.052 0.000 1.329 208 F CB 0.181 39.154 39.000 -0.045 0.000 1.100 208 F HN -0.035 nan 8.300 nan 0.000 0.592 209 N N -0.162 118.719 118.700 0.303 0.000 2.471 209 N HA 0.314 5.054 4.740 0.000 0.000 0.288 209 N C -0.575 175.068 175.510 0.222 0.000 1.220 209 N CA -0.656 52.608 53.050 0.357 0.000 0.893 209 N CB 1.193 39.949 38.487 0.448 0.000 1.256 209 N HN -0.131 nan 8.380 nan 0.000 0.534 210 K N 0.004 120.531 120.400 0.212 0.000 2.154 210 K HA 0.527 4.847 4.320 0.000 0.000 0.264 210 K C -0.440 176.207 176.600 0.079 0.000 1.008 210 K CA -0.369 55.991 56.287 0.121 0.000 0.937 210 K CB 0.757 33.328 32.500 0.119 0.000 1.002 210 K HN 0.719 nan 8.250 nan 0.000 0.469 211 S N 1.237 116.919 115.700 -0.031 0.000 2.588 211 S HA 0.639 5.109 4.470 0.000 0.000 0.269 211 S C -1.272 173.242 174.600 -0.142 0.000 1.157 211 S CA -1.094 56.994 58.200 -0.187 0.000 0.824 211 S CB 1.108 64.035 63.200 -0.455 0.000 1.126 211 S HN 0.420 nan 8.310 nan 0.000 0.464 212 L N 0.618 121.746 121.223 -0.158 0.000 2.493 212 L HA 0.779 5.119 4.340 0.000 0.000 0.265 212 L C -0.087 176.760 176.870 -0.038 0.000 0.954 212 L CA -0.587 54.208 54.840 -0.074 0.000 0.844 212 L CB 2.452 44.491 42.059 -0.033 0.000 1.302 212 L HN 1.080 nan 8.230 nan 0.000 0.405 213 G N 3.249 112.044 108.800 -0.010 0.000 2.519 213 G HA2 0.712 4.672 3.960 0.000 0.000 0.307 213 G HA3 0.712 4.672 3.960 0.000 0.000 0.307 213 G C -1.192 173.734 174.900 0.043 0.000 1.266 213 G CA -0.410 44.727 45.100 0.061 0.000 0.970 213 G HN 0.263 nan 8.290 nan 0.000 0.481 214 I N 0.803 121.404 120.570 0.051 0.000 2.355 214 I HA 0.358 4.528 4.170 0.000 0.000 0.288 214 I C -0.341 175.833 176.117 0.095 0.000 0.999 214 I CA -0.568 60.738 61.300 0.010 0.000 1.163 214 I CB 0.812 38.714 38.000 -0.164 0.000 1.316 214 I HN 0.258 nan 8.210 nan 0.000 0.454 215 C N 5.716 125.110 119.300 0.157 0.000 2.561 215 C HA 0.505 4.965 4.460 0.000 0.000 0.319 215 C C 0.604 175.763 174.990 0.283 0.000 1.198 215 C CA -0.984 58.151 59.018 0.195 0.000 1.665 215 C CB 2.077 29.887 27.740 0.116 0.000 2.258 215 C HN 0.657 nan 8.230 nan 0.000 0.493 216 R N 1.697 122.345 120.500 0.246 0.000 2.442 216 R HA 0.144 4.484 4.340 0.000 0.000 0.291 216 R C 0.999 177.315 176.300 0.027 0.000 1.069 216 R CA -0.085 56.077 56.100 0.103 0.000 1.022 216 R CB 0.433 30.756 30.300 0.039 0.000 0.976 216 R HN 0.789 nan 8.270 nan 0.000 0.443 217 S N 2.015 117.692 115.700 -0.038 0.000 2.400 217 S HA -0.174 4.296 4.470 0.000 0.000 0.232 217 S C 1.227 175.812 174.600 -0.026 0.000 1.025 217 S CA 1.762 59.947 58.200 -0.025 0.000 0.993 217 S CB -0.178 62.993 63.200 -0.049 0.000 0.808 217 S HN 0.738 nan 8.310 nan 0.000 0.478 218 D N 1.013 121.387 120.400 -0.043 0.000 1.989 218 D HA -0.104 4.536 4.640 0.000 0.000 0.259 218 D C 1.997 178.291 176.300 -0.009 0.000 0.992 218 D CA 1.442 55.424 54.000 -0.030 0.000 0.912 218 D CB -1.331 39.444 40.800 -0.042 0.000 1.083 218 D HN 0.252 nan 8.370 nan 0.000 0.441 219 T N -1.289 113.264 114.554 -0.002 0.000 2.822 219 T HA -0.019 4.331 4.350 0.000 0.000 0.270 219 T C 1.601 176.313 174.700 0.021 0.000 1.064 219 T CA 3.013 65.120 62.100 0.011 0.000 1.131 219 T CB -1.025 67.855 68.868 0.020 0.000 0.858 219 T HN 0.727 nan 8.240 nan 0.000 0.483 220 G N 0.954 109.773 108.800 0.031 0.000 2.162 220 G HA2 -0.276 3.684 3.960 0.000 0.000 0.260 220 G HA3 -0.276 3.684 3.960 0.000 0.000 0.260 220 G C -0.096 174.839 174.900 0.058 0.000 0.976 220 G CA 0.492 45.617 45.100 0.041 0.000 0.655 220 G HN 0.821 nan 8.290 nan 0.000 0.533 221 E N 0.462 120.704 120.200 0.069 0.000 2.415 221 E HA 0.284 4.634 4.350 0.000 0.000 0.260 221 E C 0.678 177.353 176.600 0.126 0.000 1.016 221 E CA -0.813 55.638 56.400 0.085 0.000 0.924 221 E CB 0.203 29.954 29.700 0.086 0.000 0.961 221 E HN 0.405 nan 8.360 nan 0.000 0.459 222 L N 5.775 127.071 121.223 0.121 0.000 2.534 222 L HA 0.021 4.361 4.340 0.000 0.000 0.271 222 L C 0.256 177.291 176.870 0.276 0.000 1.178 222 L CA 0.695 55.645 54.840 0.183 0.000 0.907 222 L CB 0.635 42.774 42.059 0.135 0.000 1.164 222 L HN 0.777 nan 8.230 nan 0.000 0.482 223 I N 4.051 124.767 120.570 0.243 0.000 4.403 223 I HA 0.550 4.720 4.170 0.000 0.000 0.331 223 I C 0.142 176.227 176.117 -0.053 0.000 1.327 223 I CA 0.552 61.943 61.300 0.152 0.000 1.175 223 I CB 0.360 38.425 38.000 0.109 0.000 1.165 223 I HN 0.736 nan 8.210 nan 0.000 0.413 224 A N -0.321 122.466 122.820 -0.055 0.000 2.594 224 A HA 0.674 4.994 4.320 0.000 0.000 0.296 224 A C -2.145 175.371 177.584 -0.113 0.000 1.061 224 A CA -0.415 51.366 52.037 -0.426 0.000 0.689 224 A CB 0.425 19.197 19.000 -0.380 0.000 1.280 224 A HN 0.231 nan 8.150 nan 0.000 0.406 225 W N 0.400 121.681 121.300 -0.032 0.000 3.066 225 W HA 0.848 5.508 4.660 0.000 0.000 0.330 225 W C -1.848 174.670 176.519 -0.000 0.000 1.253 225 W CA -0.859 56.458 57.345 -0.047 0.000 1.187 225 W CB 1.045 30.477 29.460 -0.048 0.000 1.434 225 W HN 0.722 nan 8.180 nan 0.000 0.572 226 I N 1.827 122.505 120.570 0.180 0.000 2.752 226 I HA 0.586 4.756 4.170 0.000 0.000 0.295 226 I C -1.893 174.296 176.117 0.121 0.000 1.219 226 I CA -1.261 60.150 61.300 0.185 0.000 1.030 226 I CB 1.892 39.931 38.000 0.065 0.000 1.259 226 I HN 0.597 nan 8.210 nan 0.000 0.423 227 F N 3.716 123.777 119.950 0.185 0.000 2.594 227 F HA 0.490 5.017 4.527 0.000 0.000 0.335 227 F C 0.393 176.295 175.800 0.169 0.000 1.058 227 F CA -0.463 57.639 58.000 0.169 0.000 0.981 227 F CB 1.294 40.401 39.000 0.178 0.000 1.289 227 F HN 0.380 nan 8.300 nan 0.000 0.490 228 Q N 1.625 121.677 119.800 0.420 0.000 2.235 228 Q HA 0.306 4.646 4.340 0.000 0.000 0.250 228 Q C -0.745 175.503 176.000 0.414 0.000 0.909 228 Q CA -0.798 55.214 55.803 0.347 0.000 0.910 228 Q CB 1.092 30.019 28.738 0.315 0.000 1.223 228 Q HN 0.744 nan 8.270 nan 0.000 0.432 229 N N 1.291 120.221 118.700 0.384 0.000 2.776 229 N HA 0.090 4.830 4.740 0.000 0.000 0.319 229 N C -0.228 175.542 175.510 0.432 0.000 1.316 229 N CA -0.346 52.963 53.050 0.432 0.000 0.890 229 N CB 0.167 38.917 38.487 0.439 0.000 1.165 229 N HN 0.624 nan 8.380 nan 0.000 0.596 230 D N -1.659 119.014 120.400 0.454 0.000 2.338 230 D HA 0.008 4.648 4.640 0.000 0.000 0.239 230 D C -0.130 176.037 176.300 -0.222 0.000 1.095 230 D CA 0.266 54.354 54.000 0.147 0.000 0.888 230 D CB -0.712 40.240 40.800 0.253 0.000 0.899 230 D HN 0.427 nan 8.370 nan 0.000 0.525 231 F N -0.115 119.919 119.950 0.140 0.000 2.772 231 F HA 0.207 4.734 4.527 0.000 0.000 0.316 231 F C 0.827 176.672 175.800 0.074 0.000 1.114 231 F CA -0.515 57.563 58.000 0.129 0.000 1.191 231 F CB 0.450 39.628 39.000 0.296 0.000 1.065 231 F HN -0.219 nan 8.300 nan 0.000 0.534 232 S N -0.138 115.671 115.700 0.181 0.000 3.270 232 S HA -0.186 4.284 4.470 0.000 0.000 0.293 232 S C 0.956 175.686 174.600 0.218 0.000 1.278 232 S CA 0.681 58.989 58.200 0.181 0.000 1.038 232 S CB -1.564 61.762 63.200 0.211 0.000 1.218 232 S HN 0.674 nan 8.310 nan 0.000 0.659 233 G N -0.394 108.562 108.800 0.260 0.000 2.782 233 G HA2 0.679 4.639 3.960 0.000 0.000 0.201 233 G HA3 0.679 4.639 3.960 0.000 0.000 0.201 233 G C -0.554 174.486 174.900 0.233 0.000 1.374 233 G CA -0.784 44.452 45.100 0.226 0.000 1.039 233 G HN 0.207 nan 8.290 nan 0.000 0.576 234 L N 0.303 121.637 121.223 0.186 0.000 2.357 234 L HA 0.753 5.093 4.340 0.000 0.000 0.273 234 L C 0.831 177.802 176.870 0.168 0.000 1.080 234 L CA 0.251 55.183 54.840 0.154 0.000 0.803 234 L CB 1.138 43.227 42.059 0.049 0.000 1.174 234 L HN 0.838 nan 8.230 nan 0.000 0.443 238 Q N 2.587 122.157 119.800 -0.384 0.000 2.503 238 Q HA 0.763 5.103 4.340 0.000 0.000 0.268 238 Q C -2.269 173.248 176.000 -0.805 0.000 0.982 238 Q CA -0.707 54.784 55.803 -0.520 0.000 0.907 238 Q CB 2.514 31.033 28.738 -0.366 0.000 1.467 238 Q HN 0.574 nan 8.270 nan 0.000 0.394 239 V N 3.509 123.103 119.914 -0.532 0.000 2.531 239 V HA 0.378 4.498 4.120 0.000 0.000 0.301 239 V C -0.500 175.400 176.094 -0.323 0.000 1.034 239 V CA -0.861 61.159 62.300 -0.466 0.000 0.865 239 V CB 1.556 33.189 31.823 -0.317 0.000 0.995 239 V HN 0.725 nan 8.190 nan 0.000 0.424 240 L N 7.724 128.781 121.223 -0.277 0.000 2.514 240 L HA 0.190 4.530 4.340 0.000 0.000 0.280 240 L C -1.101 175.731 176.870 -0.063 0.000 1.223 240 L CA -1.282 53.503 54.840 -0.092 0.000 0.864 240 L CB 0.225 42.292 42.059 0.014 0.000 1.118 240 L HN 0.399 nan 8.230 nan 0.000 0.494 241 P HA -0.226 nan 4.420 nan 0.000 0.216 241 P C 0.972 178.273 177.300 0.001 0.000 1.154 241 P CA 1.807 64.898 63.100 -0.014 0.000 0.865 241 P CB 0.063 31.768 31.700 0.007 0.000 0.789 242 K N -1.073 119.339 120.400 0.022 0.000 2.585 242 K HA 0.091 4.411 4.320 0.000 0.000 0.194 242 K C 1.243 177.877 176.600 0.057 0.000 1.037 242 K CA 1.382 57.694 56.287 0.042 0.000 0.964 242 K CB -0.368 32.166 32.500 0.058 0.000 0.787 242 K HN 0.048 nan 8.250 nan 0.000 0.488 243 A N 0.928 123.760 122.820 0.020 0.000 2.603 243 A HA 0.148 4.468 4.320 0.000 0.000 0.277 243 A C -0.403 177.148 177.584 -0.055 0.000 1.158 243 A CA -0.565 51.478 52.037 0.011 0.000 0.962 243 A CB 0.195 19.160 19.000 -0.059 0.000 1.189 243 A HN 0.278 nan 8.150 nan 0.000 0.552 244 E N 0.146 120.319 120.200 -0.045 0.000 2.408 244 E HA 0.296 4.646 4.350 0.000 0.000 0.259 244 E C -0.017 176.563 176.600 -0.033 0.000 1.110 244 E CA -0.419 55.944 56.400 -0.061 0.000 0.929 244 E CB 0.220 29.891 29.700 -0.048 0.000 0.971 244 E HN 0.214 nan 8.360 nan 0.000 0.438 245 R N 0.573 121.048 120.500 -0.041 0.000 3.422 245 R HA -0.220 4.120 4.340 0.000 0.000 0.267 245 R C -0.036 176.261 176.300 -0.005 0.000 1.074 245 R CA 0.676 56.766 56.100 -0.017 0.000 0.718 245 R CB -1.637 28.666 30.300 0.005 0.000 1.157 245 R HN 0.485 nan 8.270 nan 0.000 0.440 246 R N -1.044 119.441 120.500 -0.026 0.000 2.565 246 R HA 0.247 4.588 4.340 0.000 0.000 0.347 246 R C 1.111 177.394 176.300 -0.029 0.000 1.010 246 R CA 0.352 56.452 56.100 0.000 0.000 1.126 246 R CB 0.971 31.286 30.300 0.026 0.000 1.331 246 R HN 0.391 nan 8.270 nan 0.000 0.552 247 G N 1.373 110.143 108.800 -0.050 0.000 2.155 247 G HA2 -0.299 3.661 3.960 0.000 0.000 0.257 247 G HA3 -0.299 3.661 3.960 0.000 0.000 0.257 247 G C 0.730 175.577 174.900 -0.089 0.000 0.983 247 G CA 0.314 45.381 45.100 -0.054 0.000 0.676 247 G HN 0.273 nan 8.290 nan 0.000 0.528 248 L N 0.032 121.169 121.223 -0.144 0.000 2.109 248 L HA 0.101 4.441 4.340 0.000 0.000 0.207 248 L C 3.095 179.862 176.870 -0.171 0.000 1.086 248 L CA 1.478 56.201 54.840 -0.195 0.000 0.760 248 L CB -0.737 41.129 42.059 -0.322 0.000 0.910 248 L HN 0.332 nan 8.230 nan 0.000 0.437 249 G N 0.115 108.814 108.800 -0.168 0.000 2.446 249 G HA2 -0.220 3.740 3.960 0.000 0.000 0.217 249 G HA3 -0.220 3.740 3.960 0.000 0.000 0.217 249 G C 1.583 176.410 174.900 -0.121 0.000 1.168 249 G CA 0.803 45.805 45.100 -0.163 0.000 0.771 249 G HN 0.478 nan 8.290 nan 0.000 0.551 250 G N 0.347 109.090 108.800 -0.095 0.000 2.448 250 G HA2 -0.059 3.901 3.960 0.000 0.000 0.218 250 G HA3 -0.059 3.901 3.960 0.000 0.000 0.218 250 G C 1.738 176.609 174.900 -0.048 0.000 1.135 250 G CA 0.697 45.759 45.100 -0.062 0.000 0.784 250 G HN 0.429 nan 8.290 nan 0.000 0.543 251 L N -0.092 121.095 121.223 -0.061 0.000 2.027 251 L HA 0.025 4.365 4.340 0.000 0.000 0.206 251 L C 2.648 179.489 176.870 -0.047 0.000 1.074 251 L CA 0.728 55.539 54.840 -0.049 0.000 0.745 251 L CB -0.158 41.865 42.059 -0.061 0.000 0.898 251 L HN 0.040 nan 8.230 nan 0.000 0.433 252 L N 0.127 121.309 121.223 -0.069 0.000 1.989 252 L HA -0.222 4.118 4.340 0.000 0.000 0.211 252 L C 2.932 179.786 176.870 -0.026 0.000 1.071 252 L CA 2.195 57.002 54.840 -0.054 0.000 0.749 252 L CB -2.000 40.011 42.059 -0.080 0.000 0.890 252 L HN 0.397 nan 8.230 nan 0.000 0.431 253 A N -0.483 122.317 122.820 -0.033 0.000 1.908 253 A HA -0.186 4.134 4.320 0.000 0.000 0.218 253 A C 2.497 180.106 177.584 0.041 0.000 1.181 253 A CA 2.094 54.126 52.037 -0.008 0.000 0.627 253 A CB -0.664 18.308 19.000 -0.047 0.000 0.818 253 A HN 0.446 nan 8.150 nan 0.000 0.445 254 A N -0.061 122.775 122.820 0.026 0.000 1.873 254 A HA 0.386 4.706 4.320 0.000 0.000 0.215 254 A C 1.819 179.415 177.584 0.019 0.000 1.186 254 A CA 1.327 53.385 52.037 0.035 0.000 0.616 254 A CB -1.212 17.797 19.000 0.014 0.000 0.823 254 A HN 1.176 nan 8.150 nan 0.000 0.442 258 R N 1.796 122.285 120.500 -0.018 0.000 2.070 258 R HA -0.031 4.309 4.340 0.000 0.000 0.233 258 R C 2.188 178.437 176.300 -0.086 0.000 1.137 258 R CA 1.844 57.891 56.100 -0.088 0.000 0.945 258 R CB -0.536 29.705 30.300 -0.097 0.000 0.845 258 R HN 0.607 nan 8.270 nan 0.000 0.430 259 E N 0.605 120.783 120.200 -0.037 0.000 2.085 259 E HA -0.186 4.164 4.350 0.000 0.000 0.194 259 E C 2.079 178.694 176.600 0.025 0.000 0.994 259 E CA 1.257 57.648 56.400 -0.015 0.000 0.801 259 E CB -0.071 29.634 29.700 0.008 0.000 0.743 259 E HN 0.282 nan 8.360 nan 0.000 0.453 260 I N 0.748 121.353 120.570 0.059 0.000 2.202 260 I HA -0.241 3.929 4.170 0.000 0.000 0.242 260 I C 2.595 178.792 176.117 0.133 0.000 1.091 260 I CA 0.999 62.365 61.300 0.109 0.000 1.368 260 I CB -0.387 37.694 38.000 0.135 0.000 1.058 260 I HN 0.191 nan 8.210 nan 0.000 0.410 261 A N 0.691 123.563 122.820 0.088 0.000 1.972 261 A HA -0.162 4.158 4.320 0.000 0.000 0.219 261 A C 2.292 180.006 177.584 0.217 0.000 1.169 261 A CA 1.349 53.452 52.037 0.110 0.000 0.635 261 A CB -0.466 18.435 19.000 -0.166 0.000 0.810 261 A HN 0.359 nan 8.150 nan 0.000 0.446 262 R N -1.184 119.331 120.500 0.024 0.000 2.297 262 R HA 0.040 4.380 4.340 0.000 0.000 0.197 262 R C 1.834 178.209 176.300 0.124 0.000 0.943 262 R CA 0.668 56.768 56.100 0.000 0.000 1.038 262 R CB -0.001 30.126 30.300 -0.288 0.000 0.957 262 R HN 0.495 nan 8.270 nan 0.000 0.484 263 G N 1.113 109.994 108.800 0.135 0.000 2.833 263 G HA2 -0.049 3.911 3.960 0.000 0.000 0.210 263 G HA3 -0.049 3.911 3.960 0.000 0.000 0.210 263 G C 0.147 175.149 174.900 0.169 0.000 1.139 263 G CA -0.036 45.144 45.100 0.134 0.000 0.771 263 G HN 0.351 nan 8.290 nan 0.000 0.535 264 E N -0.597 119.733 120.200 0.216 0.000 2.407 264 E HA 0.318 4.668 4.350 0.000 0.000 0.279 264 E C -1.673 175.039 176.600 0.186 0.000 1.012 264 E CA -0.852 55.667 56.400 0.199 0.000 0.800 264 E CB 1.035 30.866 29.700 0.218 0.000 1.276 264 E HN -0.035 nan 8.360 nan 0.000 0.452 265 E N 2.288 122.492 120.200 0.007 0.000 1.993 265 E HA 0.388 4.738 4.350 0.000 0.000 0.271 265 E C -0.968 175.448 176.600 -0.307 0.000 1.008 265 E CA -0.443 55.735 56.400 -0.370 0.000 0.814 265 E CB 0.177 29.645 29.700 -0.385 0.000 1.098 265 E HN 0.403 nan 8.360 nan 0.000 0.407 266 I N -0.210 120.255 120.570 -0.174 0.000 3.066 266 I HA 0.292 4.462 4.170 0.000 0.000 0.307 266 I C -0.306 175.823 176.117 0.019 0.000 1.366 266 I CA -0.991 60.207 61.300 -0.170 0.000 0.972 266 I CB 1.538 39.344 38.000 -0.324 0.000 1.307 266 I HN -0.032 nan 8.210 nan 0.000 0.470 267 T N 4.011 118.539 114.554 -0.043 0.000 2.901 267 T HA 0.407 4.757 4.350 0.000 0.000 0.301 267 T C 0.059 174.742 174.700 -0.028 0.000 1.012 267 T CA -0.259 61.819 62.100 -0.036 0.000 1.135 267 T CB 0.290 69.094 68.868 -0.107 0.000 0.936 267 T HN 0.342 nan 8.240 nan 0.000 0.539 268 L N 4.033 125.244 121.223 -0.021 0.000 2.350 268 L HA 0.540 4.880 4.340 0.000 0.000 0.275 268 L C 1.024 177.961 176.870 0.113 0.000 1.099 268 L CA 0.144 55.019 54.840 0.059 0.000 0.808 268 L CB 0.955 43.047 42.059 0.056 0.000 1.149 268 L HN 1.010 nan 8.230 nan 0.000 0.442 269 T N -0.331 114.348 114.554 0.208 0.000 2.787 269 T HA 0.885 5.235 4.350 0.000 0.000 0.297 269 T C -1.010 173.764 174.700 0.122 0.000 1.221 269 T CA -0.676 61.535 62.100 0.184 0.000 1.006 269 T CB 2.349 71.120 68.868 -0.163 0.000 1.328 269 T HN 0.819 nan 8.240 nan 0.000 0.509 270 A N -0.190 122.611 122.820 -0.032 0.000 2.555 270 A HA 0.613 4.933 4.320 0.000 0.000 0.297 270 A C -2.193 175.278 177.584 -0.188 0.000 1.060 270 A CA -1.011 50.963 52.037 -0.105 0.000 0.710 270 A CB 0.868 19.726 19.000 -0.237 0.000 1.282 270 A HN 0.816 nan 8.150 nan 0.000 0.399 271 W N 2.615 123.859 121.300 -0.094 0.000 2.314 271 W HA 0.619 5.279 4.660 0.000 0.000 0.310 271 W C 0.094 176.451 176.519 -0.270 0.000 1.075 271 W CA -0.367 56.838 57.345 -0.232 0.000 1.253 271 W CB 1.513 30.748 29.460 -0.375 0.000 1.238 271 W HN 0.704 nan 8.180 nan 0.000 0.440 272 I N 0.826 121.419 120.570 0.038 0.000 2.730 272 I HA 0.634 4.804 4.170 0.000 0.000 0.298 272 I C -0.457 175.543 176.117 -0.195 0.000 1.089 272 I CA -1.398 59.840 61.300 -0.103 0.000 1.041 272 I CB 1.413 39.358 38.000 -0.090 0.000 1.235 272 I HN -0.091 nan 8.210 nan 0.000 0.423 273 V N 4.521 124.279 119.914 -0.260 0.000 2.673 273 V HA 0.046 4.166 4.120 0.000 0.000 0.303 273 V C 1.690 177.537 176.094 -0.411 0.000 1.046 273 V CA 0.818 62.933 62.300 -0.308 0.000 1.126 273 V CB 1.035 32.709 31.823 -0.248 0.000 0.934 273 V HN 1.053 nan 8.190 nan 0.000 0.487 274 A N 3.979 126.431 122.820 -0.613 0.000 2.032 274 A HA -0.158 4.162 4.320 0.000 0.000 0.221 274 A C 2.069 179.425 177.584 -0.380 0.000 1.165 274 A CA 2.176 53.617 52.037 -0.994 0.000 0.645 274 A CB -0.607 17.858 19.000 -0.891 0.000 0.807 274 A HN 1.044 nan 8.150 nan 0.000 0.453 275 T N -3.202 111.234 114.554 -0.196 0.000 3.107 275 T HA 0.062 4.412 4.350 0.000 0.000 0.249 275 T C 0.746 175.461 174.700 0.026 0.000 1.096 275 T CA 0.312 62.397 62.100 -0.025 0.000 1.012 275 T CB -0.370 68.490 68.868 -0.015 0.000 0.977 275 T HN 0.267 nan 8.240 nan 0.000 0.527 276 N N 2.297 120.948 118.700 -0.082 0.000 3.178 276 N HA 0.035 4.775 4.740 0.000 0.000 0.300 276 N C 1.168 176.607 175.510 -0.118 0.000 1.242 276 N CA -0.649 52.313 53.050 -0.147 0.000 1.192 276 N CB -0.453 37.920 38.487 -0.189 0.000 1.463 276 N HN 0.684 nan 8.380 nan 0.000 0.539 277 W N 1.784 123.072 121.300 -0.020 0.000 2.325 277 W HA -0.179 4.481 4.660 0.000 0.000 0.299 277 W C 1.308 177.829 176.519 0.003 0.000 1.215 277 W CA 0.228 57.581 57.345 0.013 0.000 1.244 277 W CB -0.626 28.842 29.460 0.013 0.000 1.140 277 W HN 0.330 nan 8.180 nan 0.000 0.523 278 R N 0.789 120.559 120.500 -1.217 0.000 2.075 278 R HA -0.105 4.235 4.340 0.000 0.000 0.232 278 R C 2.631 178.655 176.300 -0.459 0.000 1.126 278 R CA 2.104 57.518 56.100 -1.143 0.000 0.963 278 R CB -0.359 29.079 30.300 -1.436 0.000 0.858 278 R HN 0.038 nan 8.270 nan 0.000 0.435 279 S N 0.227 115.712 115.700 -0.359 0.000 2.387 279 S HA -0.144 4.326 4.470 0.000 0.000 0.226 279 S C 1.627 176.149 174.600 -0.130 0.000 1.026 279 S CA 1.154 59.220 58.200 -0.223 0.000 0.972 279 S CB -0.054 63.021 63.200 -0.207 0.000 0.814 279 S HN 0.439 nan 8.310 nan 0.000 0.477 280 E N 1.518 121.683 120.200 -0.058 0.000 2.077 280 E HA -0.155 4.195 4.350 0.000 0.000 0.193 280 E C 2.065 178.690 176.600 0.041 0.000 0.989 280 E CA 1.109 57.534 56.400 0.041 0.000 0.800 280 E CB -0.269 29.530 29.700 0.166 0.000 0.746 280 E HN 0.460 nan 8.360 nan 0.000 0.452 281 A N 1.174 124.025 122.820 0.051 0.000 1.877 281 A HA -0.153 4.167 4.320 0.000 0.000 0.216 281 A C 2.231 179.832 177.584 0.028 0.000 1.186 281 A CA 1.699 53.783 52.037 0.078 0.000 0.620 281 A CB -0.787 18.307 19.000 0.157 0.000 0.822 281 A HN 0.423 nan 8.150 nan 0.000 0.443 282 L N -1.931 119.274 121.223 -0.030 0.000 2.217 282 L HA 0.076 4.416 4.340 0.000 0.000 0.211 282 L C 2.021 178.881 176.870 -0.016 0.000 1.107 282 L CA 1.397 56.217 54.840 -0.033 0.000 0.783 282 L CB -0.764 41.246 42.059 -0.081 0.000 0.919 282 L HN 0.238 nan 8.230 nan 0.000 0.442 283 L N -0.424 120.772 121.223 -0.045 0.000 2.109 283 L HA -0.071 4.270 4.340 0.000 0.000 0.207 283 L C 2.776 179.725 176.870 0.132 0.000 1.086 283 L CA 1.173 55.986 54.840 -0.045 0.000 0.760 283 L CB -0.420 41.490 42.059 -0.247 0.000 0.910 283 L HN 0.334 nan 8.230 nan 0.000 0.437 284 K N 0.194 120.647 120.400 0.088 0.000 2.057 284 K HA -0.203 4.117 4.320 0.000 0.000 0.206 284 K C 2.301 178.952 176.600 0.085 0.000 1.050 284 K CA 1.116 57.463 56.287 0.099 0.000 0.935 284 K CB 0.015 32.558 32.500 0.070 0.000 0.715 284 K HN 0.087 nan 8.250 nan 0.000 0.439 285 R N 0.640 121.180 120.500 0.067 0.000 2.120 285 R HA -0.073 4.267 4.340 0.000 0.000 0.234 285 R C 1.971 178.306 176.300 0.057 0.000 1.123 285 R CA 1.197 57.328 56.100 0.052 0.000 0.975 285 R CB -0.104 30.219 30.300 0.038 0.000 0.866 285 R HN 0.222 nan 8.270 nan 0.000 0.446 286 I N -1.085 119.540 120.570 0.092 0.000 2.761 286 I HA -0.018 4.152 4.170 0.000 0.000 0.261 286 I C 1.372 177.529 176.117 0.066 0.000 1.198 286 I CA 1.179 62.538 61.300 0.099 0.000 1.482 286 I CB 0.342 38.452 38.000 0.182 0.000 1.100 286 I HN 0.583 nan 8.210 nan 0.000 0.445 287 G N -0.924 107.924 108.800 0.081 0.000 2.318 287 G HA2 -0.202 3.758 3.960 0.000 0.000 0.172 287 G HA3 -0.202 3.758 3.960 0.000 0.000 0.172 287 G C 0.049 174.939 174.900 -0.016 0.000 1.002 287 G CA -0.708 44.394 45.100 0.002 0.000 0.697 287 G HN 0.146 nan 8.290 nan 0.000 0.483 288 Y N 2.275 122.566 120.300 -0.016 0.000 2.597 288 Y HA 0.398 4.948 4.550 0.000 0.000 0.336 288 Y C 1.193 177.079 175.900 -0.022 0.000 1.216 288 Y CA 1.051 59.139 58.100 -0.020 0.000 1.463 288 Y CB 0.582 39.032 38.460 -0.017 0.000 1.303 288 Y HN 0.497 nan 8.280 nan 0.000 0.576 289 Q N 2.258 122.123 119.800 0.109 0.000 2.387 289 Q HA 0.403 4.743 4.340 0.000 0.000 0.273 289 Q C -1.303 174.717 176.000 0.035 0.000 1.089 289 Q CA -1.394 54.437 55.803 0.045 0.000 0.824 289 Q CB 1.987 30.725 28.738 0.001 0.000 1.367 289 Q HN 0.545 nan 8.270 nan 0.000 0.443 290 K N 1.822 122.205 120.400 -0.028 0.000 2.250 290 K HA 0.063 4.383 4.320 0.000 0.000 0.285 290 K C -0.880 175.672 176.600 -0.080 0.000 1.097 290 K CA -0.038 56.194 56.287 -0.091 0.000 0.913 290 K CB 0.291 32.641 32.500 -0.251 0.000 1.179 290 K HN 0.787 nan 8.250 nan 0.000 0.462 291 D N 3.698 124.080 120.400 -0.030 0.000 2.513 291 D HA 0.131 4.771 4.640 0.000 0.000 0.222 291 D C -0.516 175.787 176.300 0.006 0.000 1.210 291 D CA -0.354 53.640 54.000 -0.011 0.000 0.825 291 D CB 0.225 41.034 40.800 0.015 0.000 1.037 291 D HN 0.287 nan 8.370 nan 0.000 0.506 292 L N -0.116 121.093 121.223 -0.024 0.000 2.556 292 L HA 0.619 4.959 4.340 0.000 0.000 0.257 292 L C -1.971 174.942 176.870 0.071 0.000 0.955 292 L CA -0.854 53.983 54.840 -0.005 0.000 0.850 292 L CB 2.447 44.457 42.059 -0.082 0.000 1.398 292 L HN -0.116 nan 8.230 nan 0.000 0.412 293 V N 3.883 123.891 119.914 0.157 0.000 2.525 293 V HA 0.684 4.804 4.120 0.000 0.000 0.299 293 V C -0.775 175.471 176.094 0.252 0.000 1.034 293 V CA -0.533 61.940 62.300 0.288 0.000 0.863 293 V CB 1.716 33.697 31.823 0.264 0.000 0.999 293 V HN 0.829 nan 8.190 nan 0.000 0.423 294 N N 2.374 121.254 118.700 0.299 0.000 2.509 294 N HA 0.607 5.347 4.740 0.000 0.000 0.280 294 N C -1.000 174.588 175.510 0.129 0.000 1.306 294 N CA -0.772 52.371 53.050 0.156 0.000 0.782 294 N CB 2.345 40.855 38.487 0.039 0.000 1.493 294 N HN 0.691 nan 8.380 nan 0.000 0.498 295 E N -0.203 120.031 120.200 0.056 0.000 2.227 295 E HA 0.341 4.691 4.350 0.000 0.000 0.268 295 E C -0.851 175.782 176.600 0.054 0.000 0.907 295 E CA -0.612 55.848 56.400 0.100 0.000 0.786 295 E CB 2.000 31.751 29.700 0.085 0.000 1.191 295 E HN 0.343 nan 8.360 nan 0.000 0.411 296 W N 4.296 125.505 121.300 -0.153 0.000 2.318 296 W HA 0.411 5.071 4.660 0.000 0.000 0.315 296 W C -0.899 175.577 176.519 -0.071 0.000 1.033 296 W CA -0.500 56.752 57.345 -0.155 0.000 1.275 296 W CB 0.847 30.187 29.460 -0.200 0.000 1.250 296 W HN 0.355 nan 8.180 nan 0.000 0.421 297 I N 4.921 125.519 120.570 0.048 0.000 2.330 297 I HA 0.082 4.252 4.170 0.000 0.000 0.286 297 I C 0.175 176.338 176.117 0.077 0.000 1.025 297 I CA -0.633 60.715 61.300 0.079 0.000 1.197 297 I CB 1.058 39.115 38.000 0.096 0.000 1.358 297 I HN 0.059 nan 8.210 nan 0.000 0.467 298 K N 6.914 127.366 120.400 0.086 0.000 2.262 298 K HA 0.395 4.715 4.320 0.000 0.000 0.282 298 K C -1.113 175.531 176.600 0.073 0.000 1.066 298 K CA -0.316 56.016 56.287 0.074 0.000 0.901 298 K CB 0.549 33.090 32.500 0.068 0.000 1.089 298 K HN 0.339 nan 8.250 nan 0.000 0.476 299 L N 5.484 126.753 121.223 0.076 0.000 2.290 299 L HA 0.281 4.621 4.340 0.000 0.000 0.284 299 L C -0.339 176.572 176.870 0.068 0.000 1.078 299 L CA -0.541 54.353 54.840 0.090 0.000 0.815 299 L CB 1.176 43.311 42.059 0.126 0.000 1.162 299 L HN 0.552 nan 8.230 nan 0.000 0.435 300 V N 3.125 123.076 119.914 0.062 0.000 2.530 300 V HA 0.489 4.609 4.120 0.000 0.000 0.282 300 V C -2.226 173.898 176.094 0.050 0.000 1.048 300 V CA -1.827 60.503 62.300 0.049 0.000 0.997 300 V CB 0.448 32.296 31.823 0.041 0.000 0.987 300 V HN 0.655 nan 8.190 nan 0.000 0.477 301 P HA 0.107 nan 4.420 nan 0.000 0.264 301 P C 0.888 178.210 177.300 0.037 0.000 1.193 301 P CA 0.487 63.610 63.100 0.039 0.000 0.763 301 P CB 0.221 31.939 31.700 0.030 0.000 0.810 302 N N 1.070 119.794 118.700 0.040 0.000 2.067 302 N HA -0.237 4.503 4.740 0.000 0.000 0.172 302 N C 0.452 175.977 175.510 0.025 0.000 0.861 302 N CA 2.055 55.126 53.050 0.033 0.000 0.874 302 N CB -0.073 38.433 38.487 0.031 0.000 1.002 302 N HN 0.663 nan 8.380 nan 0.000 0.932 303 S N 0.000 115.713 115.700 0.021 0.000 2.498 303 S HA 0.000 4.470 4.470 0.000 0.000 0.327 303 S CA 0.000 58.211 58.200 0.017 0.000 1.107 303 S CB 0.000 63.209 63.200 0.014 0.000 0.593 303 S HN 0.000 nan 8.310 nan 0.000 0.517