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 2wdt_1_A DATA FIRST_RESID 5 DATA SEQUENCE DIWTPLESNP DSLYLYSCKL GQSKLKFVDI YGFNNDLLDM IPQPVQAVIF DATA SEQUENCE LYPVXXXXXX XXXXXXXXXX XXNFDNVWFI KQYIPNSCGT IALLHLYGNL DATA SEQUENCE RNKFELDKDS VLDDFFNKVN EMSAEKRGQE LKNNKSIENL HHEFCGQVEN DATA SEQUENCE RDDILDVDTH FIVFVQIEGK IIELDGRKDH PTVHCFTNGD NFLYDTGKII DATA SEQUENCE QDKFIEKCKD DLRFSALAVI PN 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 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.366 176.300 0.110 0.000 2.045 5 D CA 0.000 54.035 54.000 0.058 0.000 0.868 5 D CB 0.000 40.857 40.800 0.095 0.000 0.688 6 I N 0.505 121.189 120.570 0.189 0.000 2.328 6 I HA 0.361 4.532 4.170 0.001 0.000 0.287 6 I C -0.773 175.581 176.117 0.396 0.000 1.012 6 I CA -0.544 60.881 61.300 0.208 0.000 1.195 6 I CB 0.829 38.893 38.000 0.107 0.000 1.350 6 I HN 0.174 nan 8.210 nan 0.000 0.464 7 W N 4.151 125.475 121.300 0.040 0.000 2.578 7 W HA 0.438 5.099 4.660 0.002 0.000 0.346 7 W C 0.202 176.839 176.519 0.196 0.000 1.075 7 W CA -0.934 56.517 57.345 0.177 0.000 1.233 7 W CB 1.232 30.672 29.460 -0.033 0.000 1.358 7 W HN 0.220 nan 8.180 nan 0.000 0.574 8 T N 5.151 120.028 114.554 0.539 0.000 2.832 8 T HA 0.226 4.576 4.350 0.001 0.000 0.296 8 T C -2.218 172.654 174.700 0.287 0.000 0.968 8 T CA -1.070 61.204 62.100 0.290 0.000 1.107 8 T CB 0.534 69.539 68.868 0.228 0.000 0.916 8 T HN -0.034 nan 8.240 nan 0.000 0.517 9 P HA 0.167 nan 4.420 nan 0.000 0.271 9 P C -0.278 177.059 177.300 0.062 0.000 1.218 9 P CA -0.379 62.819 63.100 0.162 0.000 0.780 9 P CB 0.606 32.375 31.700 0.116 0.000 0.901 10 L N 1.603 122.826 121.223 -0.001 0.000 2.397 10 L HA 0.215 4.555 4.340 0.001 0.000 0.271 10 L C 1.259 178.197 176.870 0.114 0.000 1.148 10 L CA -0.208 54.583 54.840 -0.083 0.000 0.825 10 L CB 0.204 42.143 42.059 -0.200 0.000 1.117 10 L HN 0.434 nan 8.230 nan 0.000 0.456 11 E N 1.041 121.280 120.200 0.065 0.000 2.301 11 E HA 0.077 4.428 4.350 0.001 0.000 0.275 11 E C -0.069 176.600 176.600 0.114 0.000 1.030 11 E CA -0.546 55.902 56.400 0.080 0.000 0.852 11 E CB 1.030 30.747 29.700 0.029 0.000 1.060 11 E HN 0.591 nan 8.360 nan 0.000 0.401 12 S N 4.072 119.803 115.700 0.052 0.000 4.175 12 S HA 0.048 4.519 4.470 0.001 0.000 0.193 12 S C -0.047 174.544 174.600 -0.015 0.000 1.373 12 S CA -0.649 57.536 58.200 -0.025 0.000 0.908 12 S CB -0.413 62.683 63.200 -0.172 0.000 1.547 12 S HN 0.416 nan 8.310 nan 0.000 0.440 13 N N 2.286 120.984 118.700 -0.002 0.000 2.476 13 N HA 0.326 5.066 4.740 0.001 0.000 0.257 13 N C -2.199 173.301 175.510 -0.017 0.000 0.970 13 N CA -2.118 50.935 53.050 0.004 0.000 0.938 13 N CB 1.931 40.431 38.487 0.021 0.000 1.144 13 N HN 0.056 nan 8.380 nan 0.000 0.500 14 P HA -0.137 nan 4.420 nan 0.000 0.216 14 P C 0.509 177.879 177.300 0.118 0.000 1.157 14 P CA 1.299 64.447 63.100 0.080 0.000 0.880 14 P CB 0.478 32.251 31.700 0.121 0.000 0.791 15 D N -1.058 119.404 120.400 0.103 0.000 2.078 15 D HA -0.101 4.540 4.640 0.001 0.000 0.193 15 D C 2.147 178.528 176.300 0.136 0.000 0.990 15 D CA 1.316 55.397 54.000 0.136 0.000 0.827 15 D CB -0.980 39.883 40.800 0.105 0.000 0.975 15 D HN 0.060 nan 8.370 nan 0.000 0.451 16 S N 0.451 116.204 115.700 0.089 0.000 2.365 16 S HA -0.128 4.343 4.470 0.001 0.000 0.225 16 S C 2.214 176.786 174.600 -0.047 0.000 1.039 16 S CA 0.734 58.985 58.200 0.084 0.000 1.033 16 S CB -0.380 62.871 63.200 0.086 0.000 0.887 16 S HN 0.231 nan 8.310 nan 0.000 0.447 17 L N -0.404 120.765 121.223 -0.090 0.000 2.093 17 L HA -0.114 4.226 4.340 0.001 0.000 0.208 17 L C 2.355 179.169 176.870 -0.093 0.000 1.085 17 L CA 1.384 56.091 54.840 -0.223 0.000 0.755 17 L CB -0.532 41.099 42.059 -0.714 0.000 0.904 17 L HN 0.339 nan 8.230 nan 0.000 0.435 18 Y N 0.748 121.044 120.300 -0.006 0.000 2.145 18 Y HA -0.227 4.324 4.550 0.001 0.000 0.286 18 Y C 2.311 178.189 175.900 -0.036 0.000 1.145 18 Y CA 1.490 59.684 58.100 0.157 0.000 1.148 18 Y CB -0.195 38.375 38.460 0.184 0.000 0.981 18 Y HN -0.018 nan 8.280 nan 0.000 0.507 19 L N -1.197 119.897 121.223 -0.215 0.000 2.093 19 L HA -0.236 4.105 4.340 0.001 0.000 0.208 19 L C 2.317 178.667 176.870 -0.867 0.000 1.085 19 L CA 1.446 56.018 54.840 -0.447 0.000 0.755 19 L CB -0.900 41.051 42.059 -0.180 0.000 0.904 19 L HN 0.291 nan 8.230 nan 0.000 0.435 20 Y N 0.970 120.515 120.300 -1.258 0.000 2.165 20 Y HA -0.254 4.297 4.550 0.001 0.000 0.286 20 Y C 2.769 178.389 175.900 -0.466 0.000 1.155 20 Y CA 1.337 58.785 58.100 -1.086 0.000 1.164 20 Y CB -0.551 37.514 38.460 -0.658 0.000 0.978 20 Y HN 0.084 nan 8.280 nan 0.000 0.513 21 S N -0.695 114.787 115.700 -0.364 0.000 2.356 21 S HA -0.227 4.244 4.470 0.001 0.000 0.223 21 S C 2.344 176.711 174.600 -0.389 0.000 1.032 21 S CA 1.384 59.395 58.200 -0.314 0.000 1.005 21 S CB -1.019 62.143 63.200 -0.064 0.000 0.867 21 S HN 0.613 nan 8.310 nan 0.000 0.449 22 C N 1.415 120.428 119.300 -0.478 0.000 2.398 22 C HA -0.065 4.395 4.460 0.001 0.000 0.276 22 C C 2.700 177.553 174.990 -0.229 0.000 1.222 22 C CA 0.967 59.750 59.018 -0.391 0.000 1.746 22 C CB -0.925 26.543 27.740 -0.453 0.000 2.039 22 C HN 0.488 nan 8.230 nan 0.000 0.470 23 K N 0.509 120.794 120.400 -0.191 0.000 2.211 23 K HA 0.044 4.365 4.320 0.001 0.000 0.203 23 K C 1.659 178.232 176.600 -0.045 0.000 1.050 23 K CA 0.992 57.252 56.287 -0.045 0.000 0.945 23 K CB -0.313 32.246 32.500 0.099 0.000 0.732 23 K HN 0.478 nan 8.250 nan 0.000 0.451 24 L N -1.666 119.478 121.223 -0.132 0.000 2.395 24 L HA 0.102 4.442 4.340 0.001 0.000 0.218 24 L C 1.048 177.833 176.870 -0.141 0.000 1.130 24 L CA 0.712 55.464 54.840 -0.148 0.000 0.826 24 L CB 0.079 41.981 42.059 -0.263 0.000 0.941 24 L HN 0.508 nan 8.230 nan 0.000 0.451 25 G N -0.156 108.546 108.800 -0.163 0.000 2.148 25 G HA2 -0.204 3.756 3.960 0.001 0.000 0.157 25 G HA3 -0.204 3.756 3.960 0.001 0.000 0.157 25 G C -0.091 174.689 174.900 -0.200 0.000 1.012 25 G CA -0.318 44.698 45.100 -0.139 0.000 0.677 25 G HN 0.247 nan 8.290 nan 0.000 0.506 26 Q N 1.078 120.679 119.800 -0.330 0.000 2.347 26 Q HA 0.675 5.015 4.340 0.001 0.000 0.265 26 Q C 0.766 176.553 176.000 -0.354 0.000 1.024 26 Q CA 0.111 55.658 55.803 -0.428 0.000 0.731 26 Q CB 1.413 29.583 28.738 -0.946 0.000 1.245 26 Q HN 0.495 nan 8.270 nan 0.000 0.472 27 S N 2.463 118.043 115.700 -0.200 0.000 2.559 27 S HA 0.217 4.688 4.470 0.001 0.000 0.226 27 S C 0.595 175.235 174.600 0.066 0.000 1.000 27 S CA -0.328 57.807 58.200 -0.108 0.000 0.948 27 S CB 0.198 63.366 63.200 -0.053 0.000 0.870 27 S HN 0.575 nan 8.310 nan 0.000 0.497 28 K N 0.558 120.958 120.400 -0.001 0.000 2.426 28 K HA 0.273 4.594 4.320 0.001 0.000 0.193 28 K C -0.560 175.993 176.600 -0.079 0.000 1.028 28 K CA 0.127 56.441 56.287 0.046 0.000 1.047 28 K CB 0.082 32.686 32.500 0.172 0.000 0.821 28 K HN 0.264 nan 8.250 nan 0.000 0.513 29 L N 1.502 122.652 121.223 -0.121 0.000 2.354 29 L HA 0.384 4.725 4.340 0.001 0.000 0.269 29 L C -0.200 176.598 176.870 -0.121 0.000 1.005 29 L CA -0.705 53.985 54.840 -0.250 0.000 0.819 29 L CB 1.662 43.517 42.059 -0.340 0.000 1.311 29 L HN 0.055 nan 8.230 nan 0.000 0.423 30 K N 0.366 120.595 120.400 -0.284 0.000 2.409 30 K HA 0.788 5.109 4.320 0.001 0.000 0.252 30 K C -1.545 174.762 176.600 -0.489 0.000 1.036 30 K CA -0.697 55.445 56.287 -0.241 0.000 0.871 30 K CB 1.940 34.316 32.500 -0.207 0.000 1.374 30 K HN 0.123 nan 8.250 nan 0.000 0.459 31 F N 0.177 120.140 119.950 0.022 0.000 2.520 31 F HA 0.577 5.104 4.527 0.001 0.000 0.322 31 F C -0.704 175.086 175.800 -0.016 0.000 1.103 31 F CA -0.986 57.029 58.000 0.024 0.000 0.926 31 F CB 2.488 41.529 39.000 0.067 0.000 1.154 31 F HN 0.121 nan 8.300 nan 0.000 0.453 32 V N 2.533 122.519 119.914 0.120 0.000 2.760 32 V HA 0.273 4.394 4.120 0.001 0.000 0.309 32 V C -0.884 175.177 176.094 -0.054 0.000 1.077 32 V CA -0.958 61.346 62.300 0.006 0.000 0.910 32 V CB 2.264 34.057 31.823 -0.050 0.000 1.008 32 V HN 0.636 nan 8.190 nan 0.000 0.424 33 D N 4.362 124.685 120.400 -0.129 0.000 2.424 33 D HA 0.304 4.945 4.640 0.001 0.000 0.244 33 D C -0.213 175.801 176.300 -0.476 0.000 1.134 33 D CA 0.408 54.271 54.000 -0.228 0.000 0.881 33 D CB 1.570 42.257 40.800 -0.190 0.000 1.191 33 D HN 0.306 nan 8.370 nan 0.000 0.445 34 I N 2.799 123.143 120.570 -0.377 0.000 2.321 34 I HA 0.019 4.190 4.170 0.001 0.000 0.291 34 I C 0.469 176.320 176.117 -0.442 0.000 0.998 34 I CA -0.605 60.410 61.300 -0.475 0.000 1.227 34 I CB 0.842 38.599 38.000 -0.405 0.000 1.368 34 I HN 0.340 nan 8.210 nan 0.000 0.466 35 Y N 4.579 124.750 120.300 -0.215 0.000 2.490 35 Y HA 0.344 4.895 4.550 0.001 0.000 0.285 35 Y C 1.380 177.128 175.900 -0.254 0.000 1.117 35 Y CA -0.308 57.684 58.100 -0.179 0.000 1.262 35 Y CB -0.105 38.287 38.460 -0.113 0.000 1.043 35 Y HN 0.582 nan 8.280 nan 0.000 0.553 36 G N -2.360 106.264 108.800 -0.294 0.000 2.451 36 G HA2 0.331 4.291 3.960 0.001 0.000 0.292 36 G HA3 0.331 4.291 3.960 0.001 0.000 0.292 36 G C -0.922 173.636 174.900 -0.571 0.000 1.427 36 G CA -0.778 44.084 45.100 -0.396 0.000 0.792 36 G HN -0.025 nan 8.290 nan 0.000 0.498 37 F N 0.726 120.629 119.950 -0.079 0.000 2.678 37 F HA 0.224 4.752 4.527 0.001 0.000 0.305 37 F C 1.525 177.281 175.800 -0.074 0.000 1.090 37 F CA -0.694 57.233 58.000 -0.122 0.000 1.272 37 F CB 0.458 39.359 39.000 -0.165 0.000 1.060 37 F HN 0.397 nan 8.300 nan 0.000 0.576 38 N N 0.508 119.254 118.700 0.076 0.000 2.482 38 N HA -0.049 4.692 4.740 0.001 0.000 0.260 38 N C 0.487 176.050 175.510 0.088 0.000 1.236 38 N CA 0.038 53.132 53.050 0.073 0.000 0.938 38 N CB 0.524 39.038 38.487 0.046 0.000 1.128 38 N HN -0.007 nan 8.380 nan 0.000 0.448 39 N N 1.306 120.084 118.700 0.129 0.000 2.149 39 N HA -0.164 4.577 4.740 0.001 0.000 0.188 39 N C 0.502 176.105 175.510 0.155 0.000 1.019 39 N CA 1.435 54.611 53.050 0.209 0.000 0.857 39 N CB -0.370 38.200 38.487 0.139 0.000 0.997 39 N HN 0.618 nan 8.380 nan 0.000 0.426 40 D N 0.359 120.811 120.400 0.087 0.000 2.106 40 D HA -0.128 4.513 4.640 0.001 0.000 0.191 40 D C 1.958 178.294 176.300 0.060 0.000 0.997 40 D CA 0.874 54.912 54.000 0.063 0.000 0.834 40 D CB -0.383 40.442 40.800 0.041 0.000 0.956 40 D HN 0.235 nan 8.370 nan 0.000 0.448 41 L N -0.051 121.196 121.223 0.042 0.000 2.109 41 L HA -0.019 4.322 4.340 0.001 0.000 0.207 41 L C 2.349 179.203 176.870 -0.027 0.000 1.086 41 L CA 0.474 55.328 54.840 0.025 0.000 0.760 41 L CB -0.283 41.781 42.059 0.009 0.000 0.910 41 L HN 0.090 nan 8.230 nan 0.000 0.437 42 L N -0.394 120.799 121.223 -0.050 0.000 2.141 42 L HA -0.206 4.135 4.340 0.001 0.000 0.209 42 L C 2.056 178.889 176.870 -0.060 0.000 1.094 42 L CA 0.856 55.593 54.840 -0.172 0.000 0.763 42 L CB -0.603 41.209 42.059 -0.411 0.000 0.908 42 L HN 0.263 nan 8.230 nan 0.000 0.437 43 D N 0.012 120.479 120.400 0.113 0.000 2.221 43 D HA -0.208 4.433 4.640 0.001 0.000 0.204 43 D C 2.129 178.474 176.300 0.075 0.000 0.982 43 D CA 1.421 55.513 54.000 0.154 0.000 0.857 43 D CB -0.093 40.789 40.800 0.136 0.000 0.934 43 D HN 0.303 nan 8.370 nan 0.000 0.475 44 M N -0.066 119.556 119.600 0.038 0.000 2.562 44 M HA -0.007 4.474 4.480 0.001 0.000 0.257 44 M C 0.121 176.418 176.300 -0.006 0.000 1.099 44 M CA 0.314 55.630 55.300 0.026 0.000 1.099 44 M CB 0.444 33.071 32.600 0.046 0.000 1.427 44 M HN -0.151 nan 8.290 nan 0.000 0.489 45 I N 2.100 122.646 120.570 -0.041 0.000 2.533 45 I HA 0.140 4.311 4.170 0.001 0.000 0.284 45 I C -2.027 174.078 176.117 -0.019 0.000 1.109 45 I CA -2.484 58.778 61.300 -0.063 0.000 1.412 45 I CB -0.515 37.417 38.000 -0.114 0.000 1.396 45 I HN -0.089 nan 8.210 nan 0.000 0.543 46 P HA 0.183 nan 4.420 nan 0.000 0.271 46 P C -0.449 176.861 177.300 0.017 0.000 1.218 46 P CA -0.389 62.714 63.100 0.005 0.000 0.780 46 P CB 0.695 32.392 31.700 -0.004 0.000 0.901 47 Q N 1.871 121.695 119.800 0.039 0.000 2.248 47 Q HA 0.468 4.809 4.340 0.001 0.000 0.263 47 Q C -2.077 173.955 176.000 0.053 0.000 1.007 47 Q CA -1.698 54.140 55.803 0.058 0.000 0.877 47 Q CB 0.473 29.260 28.738 0.081 0.000 1.315 47 Q HN 0.409 nan 8.270 nan 0.000 0.454 48 P HA 0.224 nan 4.420 nan 0.000 0.287 48 P C -0.589 176.752 177.300 0.067 0.000 1.281 48 P CA -0.405 62.741 63.100 0.077 0.000 0.781 48 P CB 0.744 32.492 31.700 0.080 0.000 0.903 49 V N 4.662 124.633 119.914 0.094 0.000 2.479 49 V HA -0.030 4.091 4.120 0.001 0.000 0.281 49 V C 1.587 177.714 176.094 0.055 0.000 1.031 49 V CA 0.311 62.677 62.300 0.110 0.000 1.038 49 V CB 0.723 32.667 31.823 0.202 0.000 0.981 49 V HN 0.549 nan 8.190 nan 0.000 0.478 50 Q N 3.389 123.175 119.800 -0.023 0.000 2.339 50 Q HA 0.393 4.733 4.340 0.001 0.000 0.205 50 Q C 0.541 176.439 176.000 -0.171 0.000 0.925 50 Q CA 0.853 56.579 55.803 -0.128 0.000 0.898 50 Q CB 0.912 29.583 28.738 -0.111 0.000 1.013 50 Q HN 0.880 nan 8.270 nan 0.000 0.504 51 A N -0.465 122.407 122.820 0.087 0.000 2.586 51 A HA 0.606 4.927 4.320 0.001 0.000 0.290 51 A C -1.517 176.307 177.584 0.400 0.000 1.086 51 A CA -0.541 51.681 52.037 0.307 0.000 0.665 51 A CB 1.327 20.423 19.000 0.159 0.000 1.279 51 A HN -0.087 nan 8.150 nan 0.000 0.423 52 V N 1.520 121.688 119.914 0.423 0.000 2.483 52 V HA 0.402 4.522 4.120 0.001 0.000 0.297 52 V C -0.428 175.890 176.094 0.374 0.000 1.027 52 V CA -0.181 62.296 62.300 0.294 0.000 0.855 52 V CB 1.358 33.244 31.823 0.106 0.000 0.995 52 V HN 0.696 nan 8.190 nan 0.000 0.424 53 I N 5.253 126.013 120.570 0.317 0.000 2.428 53 I HA 0.394 4.565 4.170 0.001 0.000 0.289 53 I C -0.769 175.524 176.117 0.294 0.000 1.019 53 I CA -0.061 61.416 61.300 0.294 0.000 1.351 53 I CB 0.956 39.114 38.000 0.264 0.000 1.412 53 I HN 0.540 nan 8.210 nan 0.000 0.513 54 F N 7.543 127.518 119.950 0.041 0.000 2.573 54 F HA 0.566 5.094 4.527 0.001 0.000 0.316 54 F C -1.668 174.095 175.800 -0.061 0.000 1.148 54 F CA -0.859 57.167 58.000 0.043 0.000 0.940 54 F CB 1.175 40.281 39.000 0.176 0.000 1.214 54 F HN 0.088 nan 8.300 nan 0.000 0.448 55 L N 7.672 128.538 121.223 -0.595 0.000 2.322 55 L HA 0.594 4.934 4.340 0.001 0.000 0.281 55 L C -0.993 175.456 176.870 -0.701 0.000 1.014 55 L CA -0.760 53.714 54.840 -0.610 0.000 0.815 55 L CB 1.439 43.188 42.059 -0.517 0.000 1.247 55 L HN 0.611 nan 8.230 nan 0.000 0.421 56 Y N 1.568 121.461 120.300 -0.678 0.000 2.638 56 Y HA 0.791 5.342 4.550 0.001 0.000 0.335 56 Y C -3.054 172.600 175.900 -0.410 0.000 1.155 56 Y CA -3.226 54.458 58.100 -0.694 0.000 1.046 56 Y CB 0.976 39.107 38.460 -0.548 0.000 1.303 56 Y HN 0.331 nan 8.280 nan 0.000 0.460 57 P HA 0.189 nan 4.420 nan 0.000 0.271 57 P C -0.627 176.614 177.300 -0.099 0.000 1.220 57 P CA -0.033 62.926 63.100 -0.234 0.000 0.768 57 P CB 1.506 33.094 31.700 -0.187 0.000 0.848 78 F N 1.660 121.543 119.950 -0.112 0.000 2.837 78 F HA 0.417 4.945 4.527 0.001 0.000 0.298 78 F C 0.776 176.556 175.800 -0.033 0.000 1.161 78 F CA -0.751 57.198 58.000 -0.086 0.000 1.353 78 F CB 0.339 39.263 39.000 -0.128 0.000 0.951 78 F HN -0.205 nan 8.300 nan 0.000 0.508 79 D N 0.622 121.074 120.400 0.086 0.000 2.239 79 D HA -0.235 4.406 4.640 0.001 0.000 0.202 79 D C 1.795 178.154 176.300 0.099 0.000 0.993 79 D CA 1.485 55.534 54.000 0.082 0.000 0.874 79 D CB -0.321 40.502 40.800 0.037 0.000 0.922 79 D HN 0.356 nan 8.370 nan 0.000 0.464 80 N N 0.550 119.308 118.700 0.097 0.000 2.398 80 N HA -0.064 4.677 4.740 0.001 0.000 0.188 80 N C 0.189 175.781 175.510 0.137 0.000 1.122 80 N CA -0.042 53.068 53.050 0.100 0.000 0.866 80 N CB 0.238 38.767 38.487 0.071 0.000 0.970 80 N HN 0.237 nan 8.380 nan 0.000 0.462 81 V N -0.461 119.555 119.914 0.169 0.000 2.555 81 V HA 0.509 4.630 4.120 0.001 0.000 0.302 81 V C -1.256 174.997 176.094 0.265 0.000 1.038 81 V CA -1.220 61.202 62.300 0.204 0.000 0.887 81 V CB 1.745 33.665 31.823 0.161 0.000 0.991 81 V HN 0.222 nan 8.190 nan 0.000 0.434 82 W N 7.211 128.600 121.300 0.149 0.000 2.335 82 W HA 0.625 5.286 4.660 0.002 0.000 0.306 82 W C -1.226 175.517 176.519 0.373 0.000 1.216 82 W CA -0.503 56.962 57.345 0.200 0.000 1.237 82 W CB 1.158 30.686 29.460 0.114 0.000 1.243 82 W HN 0.643 nan 8.180 nan 0.000 0.493 83 F N 8.166 127.872 119.950 -0.406 0.000 2.565 83 F HA 0.646 5.174 4.527 0.001 0.000 0.313 83 F C -1.488 173.980 175.800 -0.554 0.000 1.091 83 F CA -1.920 55.955 58.000 -0.209 0.000 0.915 83 F CB 1.248 40.167 39.000 -0.135 0.000 1.208 83 F HN 0.198 nan 8.300 nan 0.000 0.453 84 I N 5.586 125.615 120.570 -0.903 0.000 2.569 84 I HA 0.356 4.527 4.170 0.001 0.000 0.290 84 I C -1.298 174.258 176.117 -0.935 0.000 1.088 84 I CA -0.700 60.098 61.300 -0.838 0.000 1.047 84 I CB 1.370 39.031 38.000 -0.564 0.000 1.237 84 I HN 0.389 nan 8.210 nan 0.000 0.421 85 K N 5.817 125.798 120.400 -0.698 0.000 2.237 85 K HA 0.209 4.529 4.320 0.001 0.000 0.270 85 K C -0.662 175.521 176.600 -0.695 0.000 1.015 85 K CA -0.219 55.659 56.287 -0.682 0.000 0.949 85 K CB 1.248 33.400 32.500 -0.580 0.000 0.976 85 K HN 0.633 nan 8.250 nan 0.000 0.472 86 Q N 2.272 121.659 119.800 -0.689 0.000 2.278 86 Q HA 0.171 4.512 4.340 0.001 0.000 0.257 86 Q C -0.543 175.004 176.000 -0.756 0.000 0.928 86 Q CA -0.068 55.404 55.803 -0.553 0.000 0.932 86 Q CB 0.607 29.165 28.738 -0.300 0.000 1.221 86 Q HN 0.610 nan 8.270 nan 0.000 0.434 87 Y N 2.831 123.017 120.300 -0.189 0.000 2.467 87 Y HA 0.313 4.864 4.550 0.001 0.000 0.259 87 Y C 0.048 175.815 175.900 -0.222 0.000 1.084 87 Y CA -0.431 57.565 58.100 -0.173 0.000 1.275 87 Y CB 1.149 39.523 38.460 -0.142 0.000 1.208 87 Y HN 0.463 nan 8.280 nan 0.000 0.511 88 I N 2.615 123.048 120.570 -0.228 0.000 2.297 88 I HA 0.170 4.341 4.170 0.001 0.000 0.291 88 I C -1.750 174.159 176.117 -0.347 0.000 1.033 88 I CA -1.941 59.129 61.300 -0.385 0.000 1.253 88 I CB 1.366 38.864 38.000 -0.837 0.000 1.396 88 I HN -0.093 nan 8.210 nan 0.000 0.476 89 P HA -0.167 nan 4.420 nan 0.000 0.216 89 P C 0.662 177.881 177.300 -0.136 0.000 1.154 89 P CA 1.430 64.436 63.100 -0.155 0.000 0.865 89 P CB 0.125 31.767 31.700 -0.096 0.000 0.789 90 N N -1.757 116.875 118.700 -0.114 0.000 2.276 90 N HA 0.021 4.762 4.740 0.001 0.000 0.212 90 N C 0.721 176.230 175.510 -0.001 0.000 1.127 90 N CA 0.320 53.370 53.050 0.001 0.000 0.834 90 N CB -0.377 38.186 38.487 0.128 0.000 1.014 90 N HN 0.168 nan 8.380 nan 0.000 0.491 91 S N -1.100 114.454 115.700 -0.243 0.000 2.605 91 S HA -0.023 4.448 4.470 0.001 0.000 0.217 91 S C 2.107 176.634 174.600 -0.121 0.000 0.958 91 S CA -0.254 57.767 58.200 -0.298 0.000 0.919 91 S CB -0.985 61.681 63.200 -0.890 0.000 0.780 91 S HN 0.465 nan 8.310 nan 0.000 0.507 92 C N 0.461 119.720 119.300 -0.067 0.000 2.422 92 C HA 0.205 4.665 4.460 0.001 0.000 0.279 92 C C 2.741 177.613 174.990 -0.197 0.000 1.305 92 C CA 0.357 59.361 59.018 -0.023 0.000 1.757 92 C CB -1.798 26.051 27.740 0.182 0.000 1.962 92 C HN 0.539 nan 8.230 nan 0.000 0.499 93 G N 0.697 109.226 108.800 -0.451 0.000 2.418 93 G HA2 -0.103 3.858 3.960 0.001 0.000 0.217 93 G HA3 -0.103 3.858 3.960 0.001 0.000 0.217 93 G C 1.734 176.337 174.900 -0.494 0.000 1.158 93 G CA 1.593 45.972 45.100 -1.202 0.000 0.771 93 G HN 0.532 nan 8.290 nan 0.000 0.545 94 T N 1.466 115.984 114.554 -0.059 0.000 2.857 94 T HA -0.004 4.347 4.350 0.001 0.000 0.266 94 T C 2.378 177.055 174.700 -0.039 0.000 1.048 94 T CA 0.545 62.705 62.100 0.100 0.000 1.139 94 T CB -0.078 69.035 68.868 0.408 0.000 0.874 94 T HN 0.098 nan 8.240 nan 0.000 0.455 95 I N 1.759 122.279 120.570 -0.083 0.000 2.264 95 I HA -0.170 4.000 4.170 0.001 0.000 0.248 95 I C 2.887 178.973 176.117 -0.051 0.000 1.111 95 I CA 1.211 62.439 61.300 -0.119 0.000 1.382 95 I CB -1.425 36.495 38.000 -0.133 0.000 1.060 95 I HN 0.190 nan 8.210 nan 0.000 0.418 96 A N 0.849 123.668 122.820 -0.001 0.000 1.877 96 A HA -0.187 4.133 4.320 0.001 0.000 0.216 96 A C 2.210 179.824 177.584 0.050 0.000 1.186 96 A CA 1.333 53.441 52.037 0.118 0.000 0.620 96 A CB -0.730 18.361 19.000 0.153 0.000 0.822 96 A HN 0.285 nan 8.150 nan 0.000 0.443 97 L N -0.220 120.960 121.223 -0.072 0.000 2.046 97 L HA -0.120 4.221 4.340 0.001 0.000 0.208 97 L C 2.508 179.286 176.870 -0.154 0.000 1.077 97 L CA 1.391 56.106 54.840 -0.208 0.000 0.747 97 L CB -1.062 40.887 42.059 -0.183 0.000 0.896 97 L HN 0.386 nan 8.230 nan 0.000 0.432 98 L N -1.857 119.360 121.223 -0.010 0.000 2.046 98 L HA -0.263 4.078 4.340 0.001 0.000 0.208 98 L C 2.483 179.485 176.870 0.220 0.000 1.077 98 L CA 1.323 56.239 54.840 0.128 0.000 0.747 98 L CB -0.736 41.413 42.059 0.152 0.000 0.896 98 L HN 0.365 nan 8.230 nan 0.000 0.432 99 H N -0.912 118.332 119.070 0.290 0.000 2.353 99 H HA -0.191 4.365 4.556 0.001 0.000 0.300 99 H C 2.069 177.485 175.328 0.147 0.000 1.090 99 H CA 1.134 57.395 56.048 0.354 0.000 1.327 99 H CB 0.194 30.125 29.762 0.281 0.000 1.383 99 H HN 0.127 nan 8.280 nan 0.000 0.508 100 L N 0.208 121.503 121.223 0.119 0.000 1.961 100 L HA -0.239 4.102 4.340 0.001 0.000 0.210 100 L C 1.617 178.440 176.870 -0.079 0.000 1.072 100 L CA 1.733 56.525 54.840 -0.080 0.000 0.749 100 L CB -0.780 41.071 42.059 -0.348 0.000 0.889 100 L HN 0.213 nan 8.230 nan 0.000 0.432 101 Y N 0.008 120.348 120.300 0.067 0.000 2.373 101 Y HA 0.120 4.671 4.550 0.002 0.000 0.293 101 Y C 2.523 178.255 175.900 -0.280 0.000 1.129 101 Y CA 0.594 58.693 58.100 -0.002 0.000 1.226 101 Y CB -1.524 37.000 38.460 0.106 0.000 1.000 101 Y HN 0.264 nan 8.280 nan 0.000 0.549 102 G N -0.134 108.422 108.800 -0.406 0.000 2.448 102 G HA2 -0.221 3.740 3.960 0.001 0.000 0.219 102 G HA3 -0.221 3.740 3.960 0.001 0.000 0.219 102 G C 1.531 176.098 174.900 -0.556 0.000 1.127 102 G CA 0.905 45.220 45.100 -1.308 0.000 0.766 102 G HN 0.323 nan 8.290 nan 0.000 0.552 103 N N -0.426 118.197 118.700 -0.129 0.000 2.254 103 N HA 0.085 4.826 4.740 0.001 0.000 0.190 103 N C 0.719 176.245 175.510 0.027 0.000 1.107 103 N CA 0.057 53.123 53.050 0.027 0.000 0.869 103 N CB 0.666 39.238 38.487 0.141 0.000 0.983 103 N HN 0.116 nan 8.380 nan 0.000 0.487 104 L N 0.491 121.736 121.223 0.038 0.000 2.769 104 L HA 0.277 4.618 4.340 0.001 0.000 0.240 104 L C 1.924 178.863 176.870 0.115 0.000 1.163 104 L CA 0.221 55.145 54.840 0.140 0.000 0.962 104 L CB -0.216 41.985 42.059 0.237 0.000 1.258 104 L HN -0.084 nan 8.230 nan 0.000 0.513 105 R N -0.352 120.129 120.500 -0.032 0.000 2.127 105 R HA -0.136 4.205 4.340 0.001 0.000 0.238 105 R C 1.850 178.128 176.300 -0.037 0.000 1.134 105 R CA 1.237 57.288 56.100 -0.083 0.000 0.975 105 R CB 0.134 30.291 30.300 -0.239 0.000 0.865 105 R HN 0.460 nan 8.270 nan 0.000 0.447 106 N N 0.171 118.851 118.700 -0.034 0.000 2.148 106 N HA -0.134 4.607 4.740 0.001 0.000 0.186 106 N C 1.590 177.047 175.510 -0.088 0.000 1.031 106 N CA 0.966 53.988 53.050 -0.047 0.000 0.848 106 N CB 0.058 38.522 38.487 -0.038 0.000 1.005 106 N HN 0.140 nan 8.380 nan 0.000 0.427 107 K N -0.348 119.991 120.400 -0.101 0.000 2.097 107 K HA -0.036 4.285 4.320 0.001 0.000 0.205 107 K C -0.355 175.868 176.600 -0.628 0.000 1.050 107 K CA 1.036 57.123 56.287 -0.333 0.000 0.938 107 K CB 0.145 32.483 32.500 -0.270 0.000 0.718 107 K HN -0.003 nan 8.250 nan 0.000 0.442 108 F N 1.904 121.839 119.950 -0.025 0.000 2.676 108 F HA 0.187 4.714 4.527 0.001 0.000 0.371 108 F C -0.642 175.132 175.800 -0.043 0.000 1.141 108 F CA -1.204 56.779 58.000 -0.029 0.000 1.133 108 F CB 0.983 39.973 39.000 -0.018 0.000 1.376 108 F HN -0.005 nan 8.300 nan 0.000 0.491 109 E N 2.609 122.846 120.200 0.061 0.000 2.383 109 E HA 0.385 4.736 4.350 0.001 0.000 0.264 109 E C -0.775 175.839 176.600 0.024 0.000 1.050 109 E CA -0.569 55.847 56.400 0.026 0.000 0.896 109 E CB 1.370 31.069 29.700 -0.001 0.000 0.982 109 E HN 0.492 nan 8.360 nan 0.000 0.424 110 L N 2.027 123.260 121.223 0.017 0.000 2.439 110 L HA 0.152 4.493 4.340 0.001 0.000 0.261 110 L C 0.296 177.165 176.870 -0.001 0.000 1.153 110 L CA -0.607 54.233 54.840 0.000 0.000 0.808 110 L CB 0.494 42.585 42.059 0.053 0.000 1.126 110 L HN 0.561 nan 8.230 nan 0.000 0.460 111 D N 1.191 121.578 120.400 -0.022 0.000 2.455 111 D HA 0.037 4.677 4.640 0.001 0.000 0.241 111 D C 0.006 176.307 176.300 0.003 0.000 1.138 111 D CA -0.143 53.849 54.000 -0.014 0.000 0.877 111 D CB 0.709 41.493 40.800 -0.027 0.000 1.187 111 D HN 0.166 nan 8.370 nan 0.000 0.451 112 K N 1.637 122.041 120.400 0.007 0.000 2.401 112 K HA -0.002 4.319 4.320 0.001 0.000 0.278 112 K C -0.143 176.466 176.600 0.014 0.000 1.018 112 K CA 0.061 56.356 56.287 0.015 0.000 0.981 112 K CB 0.214 32.721 32.500 0.012 0.000 0.933 112 K HN 0.271 nan 8.250 nan 0.000 0.477 113 D N 0.968 121.380 120.400 0.021 0.000 3.059 113 D HA -0.195 4.446 4.640 0.001 0.000 0.220 113 D C -0.533 175.777 176.300 0.016 0.000 1.169 113 D CA 1.498 55.510 54.000 0.021 0.000 0.902 113 D CB -1.816 38.994 40.800 0.017 0.000 1.116 113 D HN 0.628 nan 8.370 nan 0.000 0.417 114 S N -1.575 114.133 115.700 0.012 0.000 2.655 114 S HA 0.446 4.917 4.470 0.001 0.000 0.265 114 S C 1.686 176.287 174.600 0.002 0.000 1.240 114 S CA -0.432 57.767 58.200 -0.001 0.000 0.986 114 S CB 1.909 65.097 63.200 -0.021 0.000 0.985 114 S HN -0.085 nan 8.310 nan 0.000 0.562 115 V N 0.951 120.857 119.914 -0.013 0.000 2.332 115 V HA -0.159 3.962 4.120 0.001 0.000 0.248 115 V C 2.309 178.380 176.094 -0.037 0.000 1.055 115 V CA 1.883 64.173 62.300 -0.017 0.000 1.038 115 V CB -1.017 30.789 31.823 -0.029 0.000 0.651 115 V HN 0.769 nan 8.190 nan 0.000 0.450 116 L N -0.435 120.737 121.223 -0.085 0.000 2.179 116 L HA -0.105 4.236 4.340 0.001 0.000 0.208 116 L C 2.320 179.170 176.870 -0.034 0.000 1.096 116 L CA 1.519 56.249 54.840 -0.182 0.000 0.779 116 L CB -0.492 41.464 42.059 -0.172 0.000 0.922 116 L HN 0.395 nan 8.230 nan 0.000 0.443 117 D N 0.339 120.778 120.400 0.065 0.000 2.092 117 D HA -0.234 4.407 4.640 0.001 0.000 0.193 117 D C 1.658 178.023 176.300 0.108 0.000 0.994 117 D CA 1.573 55.646 54.000 0.121 0.000 0.828 117 D CB 0.125 40.967 40.800 0.071 0.000 0.963 117 D HN 0.152 nan 8.370 nan 0.000 0.450 118 D N -0.759 119.685 120.400 0.074 0.000 2.116 118 D HA -0.181 4.459 4.640 0.001 0.000 0.193 118 D C 1.806 178.163 176.300 0.095 0.000 0.998 118 D CA 0.690 54.736 54.000 0.077 0.000 0.836 118 D CB -0.647 40.195 40.800 0.069 0.000 0.951 118 D HN 0.265 nan 8.370 nan 0.000 0.449 119 F N 0.576 120.478 119.950 -0.080 0.000 2.069 119 F HA -0.213 4.315 4.527 0.001 0.000 0.298 119 F C 2.093 177.887 175.800 -0.011 0.000 1.113 119 F CA 1.273 59.206 58.000 -0.111 0.000 1.214 119 F CB -0.485 38.340 39.000 -0.292 0.000 0.978 119 F HN -0.154 nan 8.300 nan 0.000 0.474 120 F N 0.971 120.947 119.950 0.044 0.000 2.171 120 F HA -0.202 4.326 4.527 0.001 0.000 0.300 120 F C 2.310 178.085 175.800 -0.042 0.000 1.090 120 F CA 1.349 59.318 58.000 -0.052 0.000 1.293 120 F CB -1.405 37.552 39.000 -0.071 0.000 1.013 120 F HN 0.038 nan 8.300 nan 0.000 0.486 121 N N 0.229 119.022 118.700 0.154 0.000 2.142 121 N HA -0.166 4.575 4.740 0.001 0.000 0.186 121 N C 1.973 177.505 175.510 0.038 0.000 1.023 121 N CA 0.994 54.097 53.050 0.089 0.000 0.852 121 N CB -0.472 38.058 38.487 0.072 0.000 0.998 121 N HN 0.263 nan 8.380 nan 0.000 0.424 122 K N 1.007 121.399 120.400 -0.013 0.000 2.026 122 K HA -0.073 4.247 4.320 0.001 0.000 0.208 122 K C 1.431 177.987 176.600 -0.072 0.000 1.048 122 K CA 1.280 57.541 56.287 -0.044 0.000 0.929 122 K CB 0.078 32.542 32.500 -0.060 0.000 0.713 122 K HN 0.170 nan 8.250 nan 0.000 0.439 123 V N -0.947 118.874 119.914 -0.154 0.000 3.577 123 V HA 0.077 4.198 4.120 0.001 0.000 0.294 123 V C 1.210 177.334 176.094 0.050 0.000 1.317 123 V CA 0.711 62.939 62.300 -0.120 0.000 1.169 123 V CB -0.340 31.278 31.823 -0.341 0.000 1.011 123 V HN 0.198 nan 8.190 nan 0.000 0.426 124 N N 1.733 120.493 118.700 0.099 0.000 2.166 124 N HA -0.132 4.609 4.740 0.001 0.000 0.186 124 N C 1.559 177.131 175.510 0.103 0.000 1.019 124 N CA 1.642 54.789 53.050 0.161 0.000 0.856 124 N CB 0.012 38.581 38.487 0.137 0.000 0.993 124 N HN 0.538 nan 8.380 nan 0.000 0.426 125 E N -0.461 119.775 120.200 0.059 0.000 2.463 125 E HA 0.122 4.473 4.350 0.001 0.000 0.193 125 E C -0.096 176.520 176.600 0.027 0.000 1.041 125 E CA 0.027 56.453 56.400 0.044 0.000 0.879 125 E CB 0.013 29.734 29.700 0.036 0.000 0.997 125 E HN 0.512 nan 8.360 nan 0.000 0.478 126 M N 0.614 120.223 119.600 0.016 0.000 2.359 126 M HA 0.146 4.627 4.480 0.001 0.000 0.322 126 M C 0.812 177.103 176.300 -0.014 0.000 1.166 126 M CA -0.442 54.857 55.300 -0.002 0.000 1.067 126 M CB 1.219 33.809 32.600 -0.017 0.000 1.523 126 M HN -0.145 nan 8.290 nan 0.000 0.467 127 S N 1.123 116.818 115.700 -0.008 0.000 2.600 127 S HA 0.335 4.806 4.470 0.001 0.000 0.265 127 S C 1.052 175.624 174.600 -0.047 0.000 1.325 127 S CA -0.266 57.930 58.200 -0.006 0.000 1.002 127 S CB 1.004 64.216 63.200 0.019 0.000 0.921 127 S HN 0.760 nan 8.310 nan 0.000 0.554 128 A N 0.611 123.400 122.820 -0.051 0.000 1.940 128 A HA -0.153 4.168 4.320 0.001 0.000 0.219 128 A C 2.161 179.690 177.584 -0.093 0.000 1.176 128 A CA 1.837 53.788 52.037 -0.143 0.000 0.631 128 A CB -1.211 17.761 19.000 -0.046 0.000 0.814 128 A HN 1.021 nan 8.150 nan 0.000 0.446 129 E N -0.217 119.993 120.200 0.017 0.000 2.031 129 E HA -0.263 4.088 4.350 0.001 0.000 0.193 129 E C 2.118 178.786 176.600 0.114 0.000 0.994 129 E CA 1.651 58.132 56.400 0.134 0.000 0.800 129 E CB -0.189 29.573 29.700 0.103 0.000 0.752 129 E HN 0.621 nan 8.360 nan 0.000 0.447 130 K N 0.229 120.650 120.400 0.036 0.000 2.097 130 K HA -0.136 4.185 4.320 0.001 0.000 0.205 130 K C 2.350 178.970 176.600 0.034 0.000 1.050 130 K CA 1.045 57.342 56.287 0.018 0.000 0.938 130 K CB 0.034 32.535 32.500 0.001 0.000 0.718 130 K HN 0.023 nan 8.250 nan 0.000 0.442 131 R N -0.422 120.085 120.500 0.011 0.000 2.096 131 R HA -0.129 4.211 4.340 0.001 0.000 0.240 131 R C 2.442 178.827 176.300 0.142 0.000 1.139 131 R CA 1.561 57.681 56.100 0.034 0.000 0.952 131 R CB -0.659 29.597 30.300 -0.072 0.000 0.854 131 R HN 0.362 nan 8.270 nan 0.000 0.436 132 G N 0.808 109.672 108.800 0.107 0.000 2.442 132 G HA2 -0.277 3.684 3.960 0.001 0.000 0.219 132 G HA3 -0.277 3.684 3.960 0.001 0.000 0.219 132 G C 1.238 176.290 174.900 0.254 0.000 1.141 132 G CA 0.507 45.712 45.100 0.175 0.000 0.763 132 G HN 0.357 nan 8.290 nan 0.000 0.554 133 Q N -0.077 119.825 119.800 0.170 0.000 2.245 133 Q HA 0.003 4.343 4.340 0.001 0.000 0.201 133 Q C 2.222 178.271 176.000 0.083 0.000 0.955 133 Q CA 0.640 56.471 55.803 0.048 0.000 0.870 133 Q CB -0.048 28.648 28.738 -0.071 0.000 0.945 133 Q HN 0.445 nan 8.270 nan 0.000 0.461 134 E N 1.091 121.371 120.200 0.134 0.000 2.150 134 E HA -0.130 4.221 4.350 0.001 0.000 0.193 134 E C 2.045 178.815 176.600 0.284 0.000 0.985 134 E CA 0.426 56.943 56.400 0.195 0.000 0.814 134 E CB -0.059 29.760 29.700 0.197 0.000 0.752 134 E HN 0.195 nan 8.360 nan 0.000 0.466 135 L N 1.796 123.187 121.223 0.281 0.000 2.017 135 L HA -0.172 4.169 4.340 0.001 0.000 0.208 135 L C 2.073 179.003 176.870 0.100 0.000 1.073 135 L CA 1.830 56.750 54.840 0.133 0.000 0.745 135 L CB -0.271 41.812 42.059 0.039 0.000 0.894 135 L HN -0.090 nan 8.230 nan 0.000 0.432 136 K N -0.475 119.972 120.400 0.078 0.000 2.113 136 K HA -0.189 4.132 4.320 0.001 0.000 0.208 136 K C 1.541 178.207 176.600 0.110 0.000 1.047 136 K CA 1.668 57.996 56.287 0.070 0.000 0.928 136 K CB -0.275 32.242 32.500 0.028 0.000 0.716 136 K HN 0.415 nan 8.250 nan 0.000 0.446 137 N N 0.603 119.364 118.700 0.102 0.000 2.463 137 N HA -0.082 4.659 4.740 0.001 0.000 0.181 137 N C 0.179 175.751 175.510 0.103 0.000 1.078 137 N CA 0.318 53.424 53.050 0.093 0.000 0.902 137 N CB -0.071 38.464 38.487 0.079 0.000 0.970 137 N HN 0.105 nan 8.380 nan 0.000 0.451 138 N N 1.462 120.235 118.700 0.122 0.000 2.439 138 N HA 0.010 4.750 4.740 0.001 0.000 0.243 138 N C 0.863 176.422 175.510 0.081 0.000 1.088 138 N CA 0.065 53.174 53.050 0.098 0.000 0.940 138 N CB 0.956 39.483 38.487 0.068 0.000 1.180 138 N HN -0.131 nan 8.380 nan 0.000 0.505 139 K N 1.817 122.251 120.400 0.057 0.000 2.155 139 K HA 0.090 4.411 4.320 0.001 0.000 0.203 139 K C 1.521 178.126 176.600 0.009 0.000 1.052 139 K CA 1.067 57.371 56.287 0.027 0.000 0.948 139 K CB -0.032 32.476 32.500 0.013 0.000 0.728 139 K HN 0.348 nan 8.250 nan 0.000 0.448 140 S N 0.610 116.321 115.700 0.019 0.000 2.359 140 S HA -0.142 4.329 4.470 0.001 0.000 0.223 140 S C 1.850 176.468 174.600 0.031 0.000 1.039 140 S CA 1.704 59.916 58.200 0.020 0.000 1.042 140 S CB -0.368 62.846 63.200 0.022 0.000 0.915 140 S HN 0.296 nan 8.310 nan 0.000 0.439 141 I N 1.221 121.807 120.570 0.028 0.000 2.252 141 I HA -0.184 3.987 4.170 0.001 0.000 0.245 141 I C 2.696 178.853 176.117 0.066 0.000 1.102 141 I CA 1.321 62.661 61.300 0.068 0.000 1.385 141 I CB -0.376 37.620 38.000 -0.006 0.000 1.064 141 I HN 0.386 nan 8.210 nan 0.000 0.414 142 E N 1.321 121.505 120.200 -0.026 0.000 2.085 142 E HA -0.260 4.091 4.350 0.001 0.000 0.194 142 E C 1.921 178.396 176.600 -0.210 0.000 0.994 142 E CA 1.558 57.734 56.400 -0.372 0.000 0.801 142 E CB 0.057 29.571 29.700 -0.310 0.000 0.743 142 E HN 0.419 nan 8.360 nan 0.000 0.453 143 N N 0.586 119.223 118.700 -0.105 0.000 2.084 143 N HA -0.151 4.590 4.740 0.001 0.000 0.190 143 N C 1.996 177.480 175.510 -0.042 0.000 1.030 143 N CA 1.007 54.011 53.050 -0.076 0.000 0.849 143 N CB -0.348 38.105 38.487 -0.058 0.000 1.012 143 N HN 0.231 nan 8.380 nan 0.000 0.423 144 L N -0.184 121.055 121.223 0.026 0.000 2.056 144 L HA -0.168 4.172 4.340 0.001 0.000 0.207 144 L C 2.328 179.106 176.870 -0.155 0.000 1.078 144 L CA 1.125 56.026 54.840 0.102 0.000 0.749 144 L CB -0.537 41.732 42.059 0.349 0.000 0.901 144 L HN 0.303 nan 8.230 nan 0.000 0.433 145 H N -0.379 118.482 119.070 -0.349 0.000 2.321 145 H HA -0.262 4.295 4.556 0.001 0.000 0.295 145 H C 1.955 176.882 175.328 -0.667 0.000 1.102 145 H CA 2.299 57.930 56.048 -0.694 0.000 1.266 145 H CB 0.024 29.484 29.762 -0.504 0.000 1.363 145 H HN 0.378 nan 8.280 nan 0.000 0.492 146 H N -0.645 118.294 119.070 -0.218 0.000 2.551 146 H HA 0.086 4.643 4.556 0.001 0.000 0.266 146 H C 1.725 176.883 175.328 -0.284 0.000 0.977 146 H CA 0.674 56.592 56.048 -0.217 0.000 1.163 146 H CB 0.355 29.976 29.762 -0.235 0.000 1.381 146 H HN 0.551 nan 8.280 nan 0.000 0.581 147 E N -0.366 119.656 120.200 -0.297 0.000 2.285 147 E HA -0.031 4.320 4.350 0.001 0.000 0.194 147 E C -0.060 176.055 176.600 -0.809 0.000 0.997 147 E CA 0.610 56.675 56.400 -0.559 0.000 0.845 147 E CB 0.334 29.619 29.700 -0.692 0.000 0.782 147 E HN 0.425 nan 8.360 nan 0.000 0.491 148 F N -1.018 118.717 119.950 -0.358 0.000 2.791 148 F HA 0.130 4.657 4.527 0.001 0.000 0.316 148 F C 1.272 176.844 175.800 -0.379 0.000 1.134 148 F CA -0.591 57.200 58.000 -0.347 0.000 1.222 148 F CB 0.169 38.921 39.000 -0.413 0.000 1.034 148 F HN 0.118 nan 8.300 nan 0.000 0.516 149 C N -1.222 117.920 119.300 -0.262 0.000 2.563 149 C HA 0.684 5.144 4.460 0.001 0.000 0.268 149 C C 1.333 176.254 174.990 -0.116 0.000 1.365 149 C CA -0.076 58.781 59.018 -0.269 0.000 1.754 149 C CB -0.892 26.653 27.740 -0.325 0.000 1.932 149 C HN 0.670 nan 8.230 nan 0.000 0.536 150 G N 1.203 109.953 108.800 -0.083 0.000 2.981 150 G HA2 -0.073 3.888 3.960 0.001 0.000 0.686 150 G HA3 -0.073 3.888 3.960 0.001 0.000 0.686 150 G C -0.691 174.191 174.900 -0.030 0.000 1.068 150 G CA -0.547 44.528 45.100 -0.041 0.000 0.806 150 G HN 0.787 nan 8.290 nan 0.000 0.568 151 Q N -0.569 119.216 119.800 -0.025 0.000 2.333 151 Q HA 0.301 4.642 4.340 0.001 0.000 0.299 151 Q C 1.126 177.122 176.000 -0.006 0.000 1.067 151 Q CA 0.743 56.536 55.803 -0.017 0.000 0.943 151 Q CB 1.073 29.800 28.738 -0.017 0.000 1.233 151 Q HN 1.393 nan 8.270 nan 0.000 0.401 152 V N -0.671 119.243 119.914 -0.001 0.000 2.850 152 V HA 0.293 4.414 4.120 0.001 0.000 0.315 152 V C 0.315 176.410 176.094 0.001 0.000 1.064 152 V CA -0.539 61.765 62.300 0.006 0.000 0.979 152 V CB 1.820 33.653 31.823 0.016 0.000 1.039 152 V HN 0.857 nan 8.190 nan 0.000 0.452 153 E N 1.699 121.900 120.200 0.003 0.000 2.290 153 E HA 0.160 4.511 4.350 0.001 0.000 0.197 153 E C -0.194 176.406 176.600 0.001 0.000 0.948 153 E CA 0.811 57.212 56.400 0.000 0.000 0.895 153 E CB 0.494 30.195 29.700 0.001 0.000 0.865 153 E HN 0.996 nan 8.360 nan 0.000 0.486 154 N N -0.998 117.704 118.700 0.004 0.000 2.853 154 N HA 0.082 4.823 4.740 0.001 0.000 0.258 154 N C 0.458 175.972 175.510 0.007 0.000 1.444 154 N CA -0.792 52.260 53.050 0.004 0.000 0.837 154 N CB 0.637 39.125 38.487 0.003 0.000 1.489 154 N HN -0.212 nan 8.380 nan 0.000 0.529 155 R N -0.370 120.133 120.500 0.006 0.000 2.127 155 R HA -0.121 4.219 4.340 0.001 0.000 0.238 155 R C -0.281 176.026 176.300 0.012 0.000 1.134 155 R CA 1.673 57.778 56.100 0.009 0.000 0.975 155 R CB -0.662 29.641 30.300 0.005 0.000 0.865 155 R HN 0.608 nan 8.270 nan 0.000 0.447 156 D N 1.345 121.751 120.400 0.009 0.000 2.219 156 D HA -0.125 4.516 4.640 0.001 0.000 0.205 156 D C 1.078 177.386 176.300 0.012 0.000 0.970 156 D CA 1.057 55.062 54.000 0.009 0.000 0.851 156 D CB -0.244 40.558 40.800 0.005 0.000 0.943 156 D HN 0.316 nan 8.370 nan 0.000 0.488 157 D N 0.469 120.878 120.400 0.015 0.000 2.182 157 D HA -0.085 4.555 4.640 0.001 0.000 0.201 157 D C 2.082 178.403 176.300 0.034 0.000 0.986 157 D CA 0.625 54.637 54.000 0.021 0.000 0.847 157 D CB 0.043 40.854 40.800 0.019 0.000 0.942 157 D HN 0.358 nan 8.370 nan 0.000 0.467 158 I N -0.741 119.851 120.570 0.037 0.000 3.526 158 I HA 0.013 4.184 4.170 0.001 0.000 0.294 158 I C 1.866 178.011 176.117 0.047 0.000 1.229 158 I CA 0.208 61.541 61.300 0.056 0.000 1.408 158 I CB 0.446 38.483 38.000 0.062 0.000 1.127 158 I HN -0.113 nan 8.210 nan 0.000 0.439 159 L N -0.338 120.902 121.223 0.028 0.000 2.408 159 L HA 0.124 4.464 4.340 0.001 0.000 0.215 159 L C 0.319 177.194 176.870 0.009 0.000 1.081 159 L CA 0.429 55.280 54.840 0.019 0.000 0.840 159 L CB 0.058 42.126 42.059 0.013 0.000 1.002 159 L HN 0.068 nan 8.230 nan 0.000 0.468 160 D N 0.838 121.242 120.400 0.007 0.000 2.514 160 D HA 0.260 4.901 4.640 0.001 0.000 0.267 160 D C -0.822 175.474 176.300 -0.006 0.000 1.165 160 D CA -0.091 53.907 54.000 -0.002 0.000 0.958 160 D CB 0.687 41.485 40.800 -0.002 0.000 0.992 160 D HN -0.236 nan 8.370 nan 0.000 0.506 161 V N 3.088 122.996 119.914 -0.011 0.000 2.350 161 V HA 0.290 4.410 4.120 0.001 0.000 0.276 161 V C 0.205 176.273 176.094 -0.042 0.000 1.028 161 V CA -0.687 61.603 62.300 -0.017 0.000 0.860 161 V CB 1.538 33.360 31.823 -0.001 0.000 0.990 161 V HN 0.401 nan 8.190 nan 0.000 0.453 162 D N 1.478 121.848 120.400 -0.051 0.000 2.462 162 D HA 0.178 4.819 4.640 0.001 0.000 0.221 162 D C 0.234 176.465 176.300 -0.115 0.000 1.173 162 D CA -0.152 53.804 54.000 -0.073 0.000 0.831 162 D CB 0.568 41.334 40.800 -0.056 0.000 1.001 162 D HN 0.457 nan 8.370 nan 0.000 0.499 163 T N -0.200 114.284 114.554 -0.117 0.000 2.881 163 T HA 0.256 4.606 4.350 0.001 0.000 0.290 163 T C -1.381 173.246 174.700 -0.122 0.000 1.000 163 T CA -0.615 61.383 62.100 -0.171 0.000 0.978 163 T CB 1.903 70.686 68.868 -0.142 0.000 0.997 163 T HN 0.078 nan 8.240 nan 0.000 0.443 164 H N 1.519 120.334 119.070 -0.424 0.000 2.496 164 H HA 0.693 5.249 4.556 0.001 0.000 0.342 164 H C -1.574 173.609 175.328 -0.241 0.000 1.170 164 H CA -1.178 54.651 56.048 -0.365 0.000 1.274 164 H CB 0.798 30.202 29.762 -0.596 0.000 1.538 164 H HN 0.480 nan 8.280 nan 0.000 0.542 165 F N 5.391 125.204 119.950 -0.227 0.000 2.539 165 F HA 0.391 4.919 4.527 0.001 0.000 0.328 165 F C -0.873 174.721 175.800 -0.343 0.000 1.148 165 F CA -0.803 57.077 58.000 -0.200 0.000 0.940 165 F CB 0.255 39.232 39.000 -0.038 0.000 1.194 165 F HN 0.524 nan 8.300 nan 0.000 0.438 166 I N 3.234 123.816 120.570 0.020 0.000 3.322 166 I HA 0.894 5.065 4.170 0.001 0.000 0.313 166 I C -1.926 174.254 176.117 0.105 0.000 1.129 166 I CA -1.296 59.996 61.300 -0.013 0.000 0.963 166 I CB 2.163 40.083 38.000 -0.133 0.000 1.273 166 I HN 0.325 nan 8.210 nan 0.000 0.473 167 V N 1.770 121.680 119.914 -0.006 0.000 2.888 167 V HA 0.578 4.698 4.120 0.001 0.000 0.309 167 V C -1.682 174.340 176.094 -0.120 0.000 1.114 167 V CA -0.421 61.921 62.300 0.070 0.000 0.940 167 V CB 2.265 34.193 31.823 0.175 0.000 1.021 167 V HN 0.624 nan 8.190 nan 0.000 0.426 168 F N 5.652 125.704 119.950 0.170 0.000 2.436 168 F HA 0.771 5.299 4.527 0.001 0.000 0.340 168 F C 0.226 176.230 175.800 0.340 0.000 1.113 168 F CA -0.612 57.511 58.000 0.206 0.000 1.022 168 F CB 2.023 41.084 39.000 0.102 0.000 1.128 168 F HN 0.500 nan 8.300 nan 0.000 0.466 169 V N 0.414 120.593 119.914 0.441 0.000 3.074 169 V HA 0.591 4.712 4.120 0.001 0.000 0.314 169 V C -1.016 175.201 176.094 0.204 0.000 1.117 169 V CA -1.015 61.434 62.300 0.247 0.000 1.014 169 V CB 1.793 33.689 31.823 0.123 0.000 1.057 169 V HN 0.788 nan 8.190 nan 0.000 0.438 170 Q N 0.588 120.287 119.800 -0.169 0.000 2.290 170 Q HA 0.642 4.982 4.340 0.001 0.000 0.259 170 Q C -0.670 175.312 176.000 -0.029 0.000 0.941 170 Q CA -0.454 55.295 55.803 -0.090 0.000 0.912 170 Q CB 1.909 30.450 28.738 -0.327 0.000 1.244 170 Q HN 0.871 nan 8.270 nan 0.000 0.441 171 I N 1.976 122.568 120.570 0.038 0.000 3.744 171 I HA 0.077 4.248 4.170 0.001 0.000 0.240 171 I C 0.135 176.276 176.117 0.041 0.000 1.096 171 I CA -0.019 61.306 61.300 0.043 0.000 1.558 171 I CB 0.621 38.662 38.000 0.069 0.000 1.531 171 I HN 0.590 nan 8.210 nan 0.000 0.459 172 E N 1.152 121.381 120.200 0.049 0.000 3.012 172 E HA 0.292 4.642 4.350 0.001 0.000 0.228 172 E C 0.147 176.795 176.600 0.080 0.000 1.184 172 E CA 0.070 56.503 56.400 0.055 0.000 1.407 172 E CB 0.648 30.378 29.700 0.051 0.000 1.438 172 E HN 0.563 nan 8.360 nan 0.000 0.435 173 G N 2.601 111.451 108.800 0.084 0.000 2.153 173 G HA2 -0.341 3.619 3.960 0.001 0.000 0.252 173 G HA3 -0.341 3.619 3.960 0.001 0.000 0.252 173 G C 0.027 175.014 174.900 0.145 0.000 0.994 173 G CA 0.795 45.973 45.100 0.130 0.000 0.698 173 G HN 0.387 nan 8.290 nan 0.000 0.521 174 K N -0.430 120.013 120.400 0.072 0.000 2.318 174 K HA 0.788 5.109 4.320 0.001 0.000 0.249 174 K C -0.106 176.563 176.600 0.115 0.000 0.942 174 K CA -1.371 54.915 56.287 -0.001 0.000 0.808 174 K CB 2.212 34.605 32.500 -0.178 0.000 1.189 174 K HN 0.078 nan 8.250 nan 0.000 0.428 175 I N 3.258 123.928 120.570 0.166 0.000 2.396 175 I HA 0.153 4.324 4.170 0.001 0.000 0.289 175 I C -0.329 175.962 176.117 0.290 0.000 1.056 175 I CA -0.601 60.886 61.300 0.310 0.000 1.365 175 I CB 0.409 38.578 38.000 0.282 0.000 1.407 175 I HN 0.402 nan 8.210 nan 0.000 0.509 176 I N 6.603 127.352 120.570 0.298 0.000 2.389 176 I HA 0.278 4.448 4.170 0.001 0.000 0.288 176 I C 0.115 176.343 176.117 0.186 0.000 0.999 176 I CA -0.451 60.967 61.300 0.197 0.000 1.129 176 I CB 1.665 39.732 38.000 0.113 0.000 1.288 176 I HN 0.641 nan 8.210 nan 0.000 0.444 177 E N 7.363 127.635 120.200 0.121 0.000 2.200 177 E HA 0.484 4.835 4.350 0.001 0.000 0.283 177 E C -1.557 174.940 176.600 -0.172 0.000 1.015 177 E CA -0.536 55.782 56.400 -0.138 0.000 0.819 177 E CB 1.243 30.946 29.700 0.005 0.000 1.081 177 E HN 0.515 nan 8.360 nan 0.000 0.397 178 L N 4.697 125.782 121.223 -0.230 0.000 2.319 178 L HA 0.379 4.720 4.340 0.001 0.000 0.281 178 L C -0.659 176.141 176.870 -0.116 0.000 1.005 178 L CA -0.673 54.013 54.840 -0.255 0.000 0.828 178 L CB 1.482 43.256 42.059 -0.475 0.000 1.227 178 L HN 0.487 nan 8.230 nan 0.000 0.415 179 D N 2.123 122.578 120.400 0.091 0.000 2.602 179 D HA 0.253 4.894 4.640 0.001 0.000 0.245 179 D C 0.858 177.364 176.300 0.344 0.000 1.325 179 D CA -0.440 53.691 54.000 0.217 0.000 0.952 179 D CB 2.167 43.097 40.800 0.216 0.000 1.317 179 D HN 0.523 nan 8.370 nan 0.000 0.577 180 G N 2.708 111.663 108.800 0.259 0.000 2.625 180 G HA2 -0.169 3.792 3.960 0.001 0.000 0.214 180 G HA3 -0.169 3.792 3.960 0.001 0.000 0.214 180 G C 1.226 176.080 174.900 -0.076 0.000 1.132 180 G CA 0.183 45.262 45.100 -0.035 0.000 0.782 180 G HN 0.450 nan 8.290 nan 0.000 0.538 181 R N -0.274 120.261 120.500 0.058 0.000 2.275 181 R HA 0.142 4.483 4.340 0.001 0.000 0.199 181 R C 0.700 177.032 176.300 0.054 0.000 0.989 181 R CA 0.297 56.398 56.100 0.002 0.000 1.016 181 R CB 0.170 30.472 30.300 0.004 0.000 0.918 181 R HN 0.239 nan 8.270 nan 0.000 0.473 182 K N 0.259 120.747 120.400 0.147 0.000 2.109 182 K HA 0.033 4.353 4.320 0.001 0.000 0.243 182 K C 0.238 176.905 176.600 0.113 0.000 1.006 182 K CA -0.415 55.940 56.287 0.114 0.000 0.917 182 K CB 0.932 33.493 32.500 0.101 0.000 1.081 182 K HN -0.240 nan 8.250 nan 0.000 0.468 183 D N -0.140 120.234 120.400 -0.042 0.000 2.277 183 D HA -0.052 4.589 4.640 0.001 0.000 0.208 183 D C -0.242 175.733 176.300 -0.542 0.000 0.962 183 D CA 1.314 55.180 54.000 -0.224 0.000 0.865 183 D CB 0.389 41.004 40.800 -0.309 0.000 0.939 183 D HN 0.323 nan 8.370 nan 0.000 0.510 184 H N -1.982 116.855 119.070 -0.387 0.000 3.017 184 H HA 0.321 4.877 4.556 0.001 0.000 0.346 184 H C -2.433 172.089 175.328 -1.344 0.000 1.286 184 H CA -1.637 53.793 56.048 -1.030 0.000 1.120 184 H CB 0.905 30.140 29.762 -0.878 0.000 1.860 184 H HN -0.185 nan 8.280 nan 0.000 0.542 185 P HA 0.045 nan 4.420 nan 0.000 0.267 185 P C -0.400 176.533 177.300 -0.611 0.000 1.200 185 P CA 0.211 62.741 63.100 -0.950 0.000 0.772 185 P CB 0.432 31.664 31.700 -0.780 0.000 0.855 186 T N 1.939 116.312 114.554 -0.300 0.000 2.756 186 T HA 0.308 4.659 4.350 0.001 0.000 0.290 186 T C -0.082 174.511 174.700 -0.178 0.000 0.985 186 T CA -0.466 61.510 62.100 -0.206 0.000 0.955 186 T CB 0.409 69.158 68.868 -0.199 0.000 0.930 186 T HN 0.001 nan 8.240 nan 0.000 0.451 187 V N 5.098 124.950 119.914 -0.103 0.000 2.432 187 V HA 0.189 4.310 4.120 0.001 0.000 0.271 187 V C 0.871 176.838 176.094 -0.213 0.000 1.046 187 V CA -0.345 61.909 62.300 -0.077 0.000 0.945 187 V CB 0.709 32.516 31.823 -0.027 0.000 0.992 187 V HN 0.913 nan 8.190 nan 0.000 0.471 188 H N 3.180 122.262 119.070 0.020 0.000 2.334 188 H HA 0.258 4.815 4.556 0.001 0.000 0.315 188 H C 0.699 176.003 175.328 -0.039 0.000 1.056 188 H CA 1.506 57.566 56.048 0.019 0.000 1.418 188 H CB 1.158 30.968 29.762 0.080 0.000 1.464 188 H HN 0.810 nan 8.280 nan 0.000 0.587 189 C N -1.400 117.933 119.300 0.054 0.000 3.284 189 C HA 0.539 5.000 4.460 0.001 0.000 0.348 189 C C -0.774 174.138 174.990 -0.130 0.000 1.448 189 C CA -1.489 57.511 59.018 -0.030 0.000 1.223 189 C CB 0.293 28.093 27.740 0.099 0.000 1.588 189 C HN 0.064 nan 8.230 nan 0.000 0.451 190 F N 1.965 121.964 119.950 0.081 0.000 2.375 190 F HA 0.671 5.198 4.527 0.001 0.000 0.333 190 F C 1.215 177.069 175.800 0.089 0.000 1.104 190 F CA 0.717 58.764 58.000 0.079 0.000 1.149 190 F CB 1.672 40.702 39.000 0.051 0.000 1.190 190 F HN 0.986 nan 8.300 nan 0.000 0.533 191 T N -0.373 114.353 114.554 0.287 0.000 2.868 191 T HA 0.678 5.029 4.350 0.001 0.000 0.306 191 T C -1.274 173.543 174.700 0.194 0.000 1.224 191 T CA -1.159 61.076 62.100 0.226 0.000 1.012 191 T CB 2.157 71.177 68.868 0.253 0.000 1.221 191 T HN 0.869 nan 8.240 nan 0.000 0.499 192 N N -0.786 118.006 118.700 0.153 0.000 2.745 192 N HA 0.587 5.327 4.740 0.001 0.000 0.256 192 N C 0.412 175.982 175.510 0.100 0.000 1.268 192 N CA -0.561 52.559 53.050 0.116 0.000 0.887 192 N CB 1.264 39.805 38.487 0.090 0.000 1.575 192 N HN 1.360 nan 8.380 nan 0.000 0.496 193 G N 1.324 110.174 108.800 0.083 0.000 2.566 193 G HA2 -0.326 3.635 3.960 0.001 0.000 0.280 193 G HA3 -0.326 3.635 3.960 0.001 0.000 0.280 193 G C -0.501 174.469 174.900 0.117 0.000 1.225 193 G CA 0.732 45.879 45.100 0.079 0.000 0.966 193 G HN 0.814 nan 8.290 nan 0.000 0.560 194 D N 1.234 121.708 120.400 0.123 0.000 2.460 194 D HA 0.208 4.848 4.640 0.001 0.000 0.229 194 D C 1.443 177.897 176.300 0.256 0.000 1.170 194 D CA 0.016 54.126 54.000 0.183 0.000 0.827 194 D CB -0.173 40.724 40.800 0.161 0.000 0.973 194 D HN 0.441 nan 8.370 nan 0.000 0.496 195 N N -0.113 118.720 118.700 0.221 0.000 2.467 195 N HA -0.053 4.688 4.740 0.001 0.000 0.184 195 N C 1.152 176.832 175.510 0.284 0.000 1.106 195 N CA -0.035 53.157 53.050 0.236 0.000 0.892 195 N CB 0.129 38.693 38.487 0.128 0.000 0.969 195 N HN 0.174 nan 8.380 nan 0.000 0.454 196 F N 2.278 122.310 119.950 0.138 0.000 2.065 196 F HA -0.211 4.316 4.527 0.001 0.000 0.298 196 F C 2.149 177.960 175.800 0.019 0.000 1.112 196 F CA 1.099 59.143 58.000 0.074 0.000 1.212 196 F CB -0.469 38.570 39.000 0.064 0.000 0.975 196 F HN -0.069 nan 8.300 nan 0.000 0.476 197 L N -0.226 120.920 121.223 -0.128 0.000 2.012 197 L HA -0.243 4.098 4.340 0.001 0.000 0.210 197 L C 2.122 178.746 176.870 -0.410 0.000 1.073 197 L CA 1.994 56.609 54.840 -0.375 0.000 0.748 197 L CB -1.278 40.579 42.059 -0.337 0.000 0.891 197 L HN 0.283 nan 8.230 nan 0.000 0.431 198 Y N -0.564 119.656 120.300 -0.135 0.000 2.220 198 Y HA -0.160 4.391 4.550 0.001 0.000 0.291 198 Y C 2.474 178.270 175.900 -0.174 0.000 1.129 198 Y CA 1.309 59.344 58.100 -0.108 0.000 1.161 198 Y CB -0.605 37.825 38.460 -0.050 0.000 0.997 198 Y HN 0.220 nan 8.280 nan 0.000 0.522 199 D N -0.760 119.618 120.400 -0.037 0.000 2.144 199 D HA -0.118 4.523 4.640 0.001 0.000 0.200 199 D C 2.010 178.115 176.300 -0.326 0.000 0.978 199 D CA 1.673 55.594 54.000 -0.130 0.000 0.833 199 D CB -0.395 40.372 40.800 -0.056 0.000 0.961 199 D HN 0.295 nan 8.370 nan 0.000 0.470 200 T N -0.045 114.189 114.554 -0.534 0.000 2.821 200 T HA -0.061 4.290 4.350 0.001 0.000 0.267 200 T C 1.994 176.202 174.700 -0.820 0.000 1.046 200 T CA 1.289 62.911 62.100 -0.796 0.000 1.139 200 T CB -0.507 67.724 68.868 -1.062 0.000 0.871 200 T HN 0.232 nan 8.240 nan 0.000 0.454 201 G N 1.694 110.127 108.800 -0.612 0.000 2.440 201 G HA2 -0.234 3.727 3.960 0.001 0.000 0.218 201 G HA3 -0.234 3.727 3.960 0.001 0.000 0.218 201 G C 1.619 176.123 174.900 -0.659 0.000 1.154 201 G CA 0.791 45.475 45.100 -0.694 0.000 0.767 201 G HN 0.423 nan 8.290 nan 0.000 0.552 202 K N -0.180 119.979 120.400 -0.401 0.000 2.002 202 K HA 0.041 4.362 4.320 0.001 0.000 0.209 202 K C 2.478 178.869 176.600 -0.347 0.000 1.048 202 K CA 0.986 57.099 56.287 -0.291 0.000 0.930 202 K CB -0.271 32.123 32.500 -0.176 0.000 0.714 202 K HN 0.312 nan 8.250 nan 0.000 0.438 203 I N 1.172 121.496 120.570 -0.410 0.000 2.118 203 I HA -0.348 3.822 4.170 0.001 0.000 0.241 203 I C 2.297 178.169 176.117 -0.408 0.000 1.070 203 I CA 1.479 62.527 61.300 -0.420 0.000 1.327 203 I CB -0.317 37.333 38.000 -0.584 0.000 1.034 203 I HN 0.163 nan 8.210 nan 0.000 0.405 204 I N -0.036 120.117 120.570 -0.695 0.000 2.163 204 I HA -0.346 3.825 4.170 0.001 0.000 0.243 204 I C 2.667 178.496 176.117 -0.481 0.000 1.085 204 I CA 1.489 62.331 61.300 -0.763 0.000 1.347 204 I CB -0.295 36.774 38.000 -1.551 0.000 1.044 204 I HN 0.309 nan 8.210 nan 0.000 0.408 205 Q N 0.967 120.434 119.800 -0.555 0.000 2.046 205 Q HA -0.213 4.128 4.340 0.001 0.000 0.200 205 Q C 1.605 177.491 176.000 -0.190 0.000 0.975 205 Q CA 2.000 57.602 55.803 -0.334 0.000 0.836 205 Q CB 0.013 28.584 28.738 -0.279 0.000 0.896 205 Q HN 0.445 nan 8.270 nan 0.000 0.428 206 D N -0.578 119.708 120.400 -0.190 0.000 2.091 206 D HA -0.103 4.538 4.640 0.001 0.000 0.199 206 D C 1.526 177.745 176.300 -0.135 0.000 0.980 206 D CA 1.119 55.038 54.000 -0.135 0.000 0.831 206 D CB 0.076 40.799 40.800 -0.128 0.000 0.987 206 D HN 0.091 nan 8.370 nan 0.000 0.460 207 K N -0.637 119.655 120.400 -0.180 0.000 2.305 207 K HA 0.067 4.388 4.320 0.001 0.000 0.199 207 K C 1.273 177.558 176.600 -0.524 0.000 1.047 207 K CA 0.618 56.699 56.287 -0.342 0.000 0.976 207 K CB 0.137 32.373 32.500 -0.440 0.000 0.765 207 K HN 0.268 nan 8.250 nan 0.000 0.474 208 F N -0.196 119.701 119.950 -0.088 0.000 2.532 208 F HA 0.229 4.757 4.527 0.002 0.000 0.276 208 F C 2.138 177.994 175.800 0.093 0.000 0.911 208 F CA -0.302 57.711 58.000 0.020 0.000 1.196 208 F CB -0.408 38.642 39.000 0.083 0.000 1.087 208 F HN -0.252 nan 8.300 nan 0.000 0.775 209 I N 0.543 121.191 120.570 0.129 0.000 2.202 209 I HA -0.225 3.946 4.170 0.001 0.000 0.242 209 I C 2.423 178.525 176.117 -0.025 0.000 1.091 209 I CA 1.664 62.888 61.300 -0.127 0.000 1.368 209 I CB -0.258 37.545 38.000 -0.329 0.000 1.058 209 I HN 0.169 nan 8.210 nan 0.000 0.410 210 E N 1.813 121.996 120.200 -0.028 0.000 2.085 210 E HA -0.298 4.052 4.350 0.001 0.000 0.194 210 E C 2.114 178.729 176.600 0.025 0.000 0.994 210 E CA 1.687 58.079 56.400 -0.014 0.000 0.801 210 E CB -0.208 29.469 29.700 -0.038 0.000 0.743 210 E HN 0.291 nan 8.360 nan 0.000 0.453 211 K N -0.642 119.781 120.400 0.038 0.000 2.152 211 K HA -0.090 4.230 4.320 0.001 0.000 0.206 211 K C -0.188 176.484 176.600 0.119 0.000 1.048 211 K CA 1.210 57.534 56.287 0.062 0.000 0.933 211 K CB -0.176 32.350 32.500 0.043 0.000 0.721 211 K HN 0.182 nan 8.250 nan 0.000 0.447 212 C N 2.648 122.062 119.300 0.190 0.000 2.281 212 C HA 0.330 4.791 4.460 0.001 0.000 0.336 212 C C -0.555 174.543 174.990 0.180 0.000 1.217 212 C CA -0.887 58.279 59.018 0.247 0.000 1.730 212 C CB -0.100 27.938 27.740 0.498 0.000 2.338 212 C HN 0.281 nan 8.230 nan 0.000 0.521 213 K N 2.636 123.116 120.400 0.133 0.000 2.201 213 K HA 0.369 4.690 4.320 0.001 0.000 0.278 213 K C 0.306 176.975 176.600 0.114 0.000 1.027 213 K CA 0.039 56.387 56.287 0.102 0.000 0.909 213 K CB 0.420 32.962 32.500 0.070 0.000 1.062 213 K HN 0.610 nan 8.250 nan 0.000 0.465 214 D N 0.103 120.568 120.400 0.108 0.000 3.012 214 D HA -0.202 4.439 4.640 0.001 0.000 0.222 214 D C -0.728 175.647 176.300 0.126 0.000 1.167 214 D CA 1.194 55.254 54.000 0.101 0.000 0.854 214 D CB -0.906 39.938 40.800 0.073 0.000 1.107 214 D HN 0.515 nan 8.370 nan 0.000 0.421 215 D N -0.191 120.324 120.400 0.192 0.000 2.217 215 D HA 0.375 5.016 4.640 0.001 0.000 0.243 215 D C 0.996 177.501 176.300 0.342 0.000 1.054 215 D CA -0.535 53.591 54.000 0.210 0.000 0.838 215 D CB 1.091 41.996 40.800 0.174 0.000 1.162 215 D HN 0.032 nan 8.370 nan 0.000 0.472 216 L N 2.784 124.158 121.223 0.251 0.000 2.640 216 L HA 0.252 4.593 4.340 0.001 0.000 0.230 216 L C 1.120 178.190 176.870 0.334 0.000 1.123 216 L CA 0.030 55.050 54.840 0.299 0.000 0.900 216 L CB 0.318 42.475 42.059 0.164 0.000 1.146 216 L HN 0.072 nan 8.230 nan 0.000 0.484 217 R N 0.722 121.314 120.500 0.153 0.000 4.138 217 R HA 0.300 4.641 4.340 0.001 0.000 0.206 217 R C -1.140 175.024 176.300 -0.226 0.000 1.667 217 R CA 0.020 56.104 56.100 -0.027 0.000 1.481 217 R CB -0.216 30.021 30.300 -0.104 0.000 1.388 217 R HN -0.004 nan 8.270 nan 0.000 0.776 218 F N -0.989 118.983 119.950 0.037 0.000 2.577 218 F HA 0.455 4.983 4.527 0.001 0.000 0.318 218 F C 0.439 176.248 175.800 0.016 0.000 1.065 218 F CA -0.967 57.046 58.000 0.021 0.000 0.929 218 F CB 2.308 41.415 39.000 0.178 0.000 1.237 218 F HN -0.017 nan 8.300 nan 0.000 0.468 219 S N 1.152 116.942 115.700 0.149 0.000 2.536 219 S HA 0.892 5.363 4.470 0.001 0.000 0.271 219 S C -1.637 173.053 174.600 0.150 0.000 1.134 219 S CA -0.363 57.884 58.200 0.079 0.000 0.897 219 S CB 1.468 64.630 63.200 -0.063 0.000 1.094 219 S HN 1.024 nan 8.310 nan 0.000 0.473 220 A N 3.616 126.526 122.820 0.151 0.000 2.520 220 A HA 0.831 5.152 4.320 0.001 0.000 0.298 220 A C -1.890 175.733 177.584 0.066 0.000 1.051 220 A CA -0.576 51.583 52.037 0.203 0.000 0.690 220 A CB 1.166 20.373 19.000 0.346 0.000 1.281 220 A HN 0.769 nan 8.150 nan 0.000 0.402 221 L N 1.317 122.603 121.223 0.105 0.000 2.408 221 L HA 0.750 5.091 4.340 0.001 0.000 0.268 221 L C 0.325 177.274 176.870 0.132 0.000 0.986 221 L CA -0.829 54.077 54.840 0.111 0.000 0.820 221 L CB 2.193 44.377 42.059 0.207 0.000 1.303 221 L HN 0.878 nan 8.230 nan 0.000 0.411 222 A N 2.784 125.641 122.820 0.061 0.000 2.309 222 A HA 0.662 4.983 4.320 0.001 0.000 0.298 222 A C -0.385 177.204 177.584 0.008 0.000 1.165 222 A CA -0.416 51.645 52.037 0.039 0.000 0.821 222 A CB 0.942 19.924 19.000 -0.030 0.000 1.102 222 A HN 0.412 nan 8.150 nan 0.000 0.500 223 V N 4.666 124.564 119.914 -0.026 0.000 2.364 223 V HA 0.408 4.529 4.120 0.001 0.000 0.272 223 V C 0.145 176.123 176.094 -0.193 0.000 1.036 223 V CA 0.049 62.209 62.300 -0.232 0.000 0.880 223 V CB 0.043 31.722 31.823 -0.240 0.000 0.991 223 V HN 0.750 nan 8.190 nan 0.000 0.460 224 I N 3.351 123.779 120.570 -0.237 0.000 3.002 224 I HA 0.759 4.929 4.170 0.001 0.000 0.310 224 I C -2.845 173.147 176.117 -0.208 0.000 1.087 224 I CA -3.123 58.081 61.300 -0.160 0.000 1.017 224 I CB 2.381 40.325 38.000 -0.093 0.000 1.226 224 I HN 0.287 nan 8.210 nan 0.000 0.443 225 P HA 0.087 nan 4.420 nan 0.000 0.268 225 P C -0.775 176.485 177.300 -0.067 0.000 1.205 225 P CA -0.033 63.015 63.100 -0.087 0.000 0.771 225 P CB 0.415 32.171 31.700 0.094 0.000 0.858 226 N N 0.000 118.669 118.700 -0.052 0.000 1.763 226 N HA 0.000 4.741 4.740 0.001 0.000 0.220 226 N CA 0.000 53.017 53.050 -0.055 0.000 0.885 226 N CB 0.000 38.488 38.487 0.001 0.000 1.341 226 N HN 0.000 nan 8.380 nan 0.000 0.667