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 1v8r_1_A DATA FIRST_RESID 11 DATA SEQUENCE RTYLYRGRIL NLALEGRYEI VEHKPAVAVI ALREGRMLFV RQMRPAVGLA DATA SEQUENCE PLEIPAGLIE PGEDPLEAAR RELAEETGLS GDLTYLFSYF VSPGFTDEKT DATA SEQUENCE HVFLAENLKE VEAXXXXXXA IEVVWMRPEE ALERHQRGEV EFSATGLVGV DATA SEQUENCE LYYHAFLRG 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 11 R HA 0.000 nan 4.340 nan 0.000 0.208 11 R C 0.000 176.185 176.300 -0.191 0.000 0.893 11 R CA 0.000 56.023 56.100 -0.128 0.000 0.921 11 R CB 0.000 30.254 30.300 -0.076 0.000 0.687 12 T N -0.601 113.837 114.554 -0.192 0.000 2.829 12 T HA 0.533 4.883 4.350 0.000 0.000 0.282 12 T C -0.285 174.266 174.700 -0.247 0.000 0.990 12 T CA -0.409 61.618 62.100 -0.121 0.000 1.028 12 T CB 0.980 69.832 68.868 -0.027 0.000 0.951 12 T HN 0.220 nan 8.240 nan 0.000 0.460 13 Y N 2.263 122.588 120.300 0.042 0.000 2.326 13 Y HA 0.436 4.986 4.550 0.000 0.000 0.337 13 Y C 1.011 176.950 175.900 0.064 0.000 1.023 13 Y CA -1.064 57.067 58.100 0.051 0.000 1.143 13 Y CB 1.335 39.813 38.460 0.030 0.000 1.183 13 Y HN 0.544 nan 8.280 nan 0.000 0.485 14 L N 3.200 124.545 121.223 0.204 0.000 2.556 14 L HA 0.182 4.522 4.340 0.000 0.000 0.226 14 L C -0.769 176.267 176.870 0.277 0.000 1.089 14 L CA 0.083 55.034 54.840 0.184 0.000 0.864 14 L CB 0.400 42.540 42.059 0.134 0.000 1.067 14 L HN 0.564 nan 8.230 nan 0.000 0.477 15 Y N 0.205 120.589 120.300 0.140 0.000 2.474 15 Y HA 0.435 4.985 4.550 0.000 0.000 0.326 15 Y C -1.235 174.737 175.900 0.120 0.000 1.160 15 Y CA -1.293 56.873 58.100 0.109 0.000 1.056 15 Y CB 1.239 39.751 38.460 0.087 0.000 1.330 15 Y HN -0.130 nan 8.280 nan 0.000 0.447 16 R N 4.161 124.262 120.500 -0.664 0.000 2.435 16 R HA 0.651 4.991 4.340 0.000 0.000 0.308 16 R C -0.171 175.615 176.300 -0.856 0.000 0.975 16 R CA -0.572 55.206 56.100 -0.537 0.000 0.867 16 R CB 1.719 31.831 30.300 -0.314 0.000 1.171 16 R HN 0.864 nan 8.270 nan 0.000 0.470 17 G N 0.655 109.078 108.800 -0.628 0.000 2.990 17 G HA2 0.181 4.142 3.960 0.000 0.000 0.208 17 G HA3 0.181 4.142 3.960 0.000 0.000 0.208 17 G C 0.131 174.961 174.900 -0.116 0.000 1.334 17 G CA -0.443 44.455 45.100 -0.338 0.000 1.024 17 G HN 0.463 nan 8.290 nan 0.000 0.574 18 R N -0.892 119.598 120.500 -0.017 0.000 2.055 18 R HA 0.110 4.450 4.340 0.000 0.000 0.226 18 R C 2.032 178.302 176.300 -0.049 0.000 1.135 18 R CA 1.577 57.661 56.100 -0.027 0.000 0.959 18 R CB -0.276 30.026 30.300 0.003 0.000 0.854 18 R HN 0.544 nan 8.270 nan 0.000 0.431 19 I N -1.107 119.438 120.570 -0.043 0.000 4.009 19 I HA 0.323 4.493 4.170 0.000 0.000 0.331 19 I C -1.095 174.908 176.117 -0.189 0.000 1.462 19 I CA -0.702 60.507 61.300 -0.151 0.000 1.117 19 I CB 0.685 38.584 38.000 -0.169 0.000 1.091 19 I HN -0.024 nan 8.210 nan 0.000 0.410 20 L N -2.087 119.125 121.223 -0.020 0.000 2.794 20 L HA 0.666 5.006 4.340 0.000 0.000 0.261 20 L C -2.073 174.879 176.870 0.138 0.000 0.989 20 L CA -0.739 54.148 54.840 0.078 0.000 0.900 20 L CB 1.256 43.425 42.059 0.184 0.000 1.473 20 L HN -0.086 nan 8.230 nan 0.000 0.414 21 N N 1.241 120.050 118.700 0.181 0.000 2.240 21 N HA 0.729 5.470 4.740 0.000 0.000 0.302 21 N C -1.766 173.932 175.510 0.312 0.000 1.106 21 N CA -0.370 52.813 53.050 0.223 0.000 0.778 21 N CB 2.819 41.438 38.487 0.219 0.000 1.431 21 N HN 0.823 nan 8.380 nan 0.000 0.479 22 L N 1.489 122.931 121.223 0.366 0.000 2.298 22 L HA 0.817 5.157 4.340 0.000 0.000 0.284 22 L C -0.682 176.305 176.870 0.195 0.000 1.013 22 L CA -0.484 54.521 54.840 0.275 0.000 0.824 22 L CB 0.688 42.905 42.059 0.264 0.000 1.221 22 L HN 0.688 nan 8.230 nan 0.000 0.418 23 A N 5.334 128.192 122.820 0.064 0.000 2.435 23 A HA 0.892 5.212 4.320 0.000 0.000 0.296 23 A C -1.583 175.951 177.584 -0.083 0.000 1.147 23 A CA -0.682 51.263 52.037 -0.154 0.000 0.775 23 A CB 1.412 20.086 19.000 -0.542 0.000 1.340 23 A HN 0.660 nan 8.150 nan 0.000 0.427 24 L N 0.647 121.794 121.223 -0.126 0.000 2.381 24 L HA 0.540 4.880 4.340 0.000 0.000 0.274 24 L C -0.314 176.524 176.870 -0.053 0.000 0.988 24 L CA -0.180 54.633 54.840 -0.045 0.000 0.824 24 L CB 1.977 44.021 42.059 -0.025 0.000 1.263 24 L HN 0.914 nan 8.230 nan 0.000 0.410 25 E N 3.053 123.263 120.200 0.018 0.000 2.593 25 E HA 0.500 4.850 4.350 0.000 0.000 0.232 25 E C 0.507 177.175 176.600 0.113 0.000 1.026 25 E CA 0.201 56.627 56.400 0.043 0.000 0.772 25 E CB 0.867 30.595 29.700 0.046 0.000 1.310 25 E HN 0.774 nan 8.360 nan 0.000 0.413 26 G N 4.700 113.531 108.800 0.050 0.000 2.536 26 G HA2 -0.434 3.526 3.960 0.000 0.000 0.277 26 G HA3 -0.434 3.526 3.960 0.000 0.000 0.277 26 G C 0.636 175.517 174.900 -0.033 0.000 1.155 26 G CA 0.480 45.597 45.100 0.029 0.000 0.960 26 G HN 0.618 nan 8.290 nan 0.000 0.544 27 R N 0.011 120.424 120.500 -0.145 0.000 2.334 27 R HA 0.460 4.800 4.340 0.000 0.000 0.216 27 R C 0.204 176.330 176.300 -0.290 0.000 0.905 27 R CA 0.149 56.104 56.100 -0.241 0.000 1.064 27 R CB -0.135 29.966 30.300 -0.331 0.000 1.046 27 R HN 0.464 nan 8.270 nan 0.000 0.508 28 Y N 1.658 121.955 120.300 -0.005 0.000 2.336 28 Y HA 0.289 4.839 4.550 0.000 0.000 0.335 28 Y C -0.153 175.753 175.900 0.010 0.000 1.046 28 Y CA -0.833 57.270 58.100 0.005 0.000 1.198 28 Y CB 1.110 39.572 38.460 0.002 0.000 1.182 28 Y HN 0.082 nan 8.280 nan 0.000 0.502 29 E N 4.393 124.699 120.200 0.178 0.000 2.167 29 E HA 0.454 4.804 4.350 0.000 0.000 0.284 29 E C -0.944 175.767 176.600 0.184 0.000 1.016 29 E CA -0.188 56.292 56.400 0.133 0.000 0.817 29 E CB 0.932 30.691 29.700 0.097 0.000 1.080 29 E HN 0.491 nan 8.360 nan 0.000 0.397 30 I N 2.979 123.633 120.570 0.141 0.000 2.498 30 I HA 0.269 4.439 4.170 0.000 0.000 0.290 30 I C -0.761 175.447 176.117 0.153 0.000 1.032 30 I CA -1.110 60.272 61.300 0.135 0.000 1.073 30 I CB 1.958 39.990 38.000 0.053 0.000 1.251 30 I HN 0.202 nan 8.210 nan 0.000 0.426 31 V N 5.872 125.897 119.914 0.184 0.000 2.328 31 V HA 0.245 4.365 4.120 0.000 0.000 0.278 31 V C 0.089 176.263 176.094 0.133 0.000 1.021 31 V CA -0.661 61.760 62.300 0.201 0.000 0.838 31 V CB 1.064 33.072 31.823 0.307 0.000 0.999 31 V HN 0.688 nan 8.190 nan 0.000 0.447 32 E N 4.200 124.500 120.200 0.167 0.000 2.313 32 E HA 0.375 4.725 4.350 0.000 0.000 0.276 32 E C -0.594 176.119 176.600 0.188 0.000 1.031 32 E CA -0.245 56.248 56.400 0.156 0.000 0.857 32 E CB 1.061 30.866 29.700 0.174 0.000 1.040 32 E HN 0.625 nan 8.360 nan 0.000 0.408 33 H N 2.227 121.327 119.070 0.050 0.000 2.974 33 H HA 0.219 4.775 4.556 0.000 0.000 0.366 33 H C -0.912 174.439 175.328 0.038 0.000 1.155 33 H CA -0.713 55.362 56.048 0.045 0.000 1.186 33 H CB 1.214 30.992 29.762 0.026 0.000 1.799 33 H HN 0.373 nan 8.280 nan 0.000 0.541 34 K N 3.747 124.161 120.400 0.023 0.000 2.380 34 K HA 0.129 4.449 4.320 0.000 0.000 0.267 34 K C -2.278 174.468 176.600 0.244 0.000 0.990 34 K CA -1.177 55.165 56.287 0.092 0.000 0.946 34 K CB 0.165 32.652 32.500 -0.020 0.000 0.937 34 K HN 0.361 nan 8.250 nan 0.000 0.491 35 P HA 0.060 nan 4.420 nan 0.000 0.272 35 P C -1.313 176.068 177.300 0.136 0.000 1.240 35 P CA -0.119 63.063 63.100 0.138 0.000 0.791 35 P CB 0.944 32.732 31.700 0.147 0.000 0.978 36 A N 0.548 123.437 122.820 0.116 0.000 2.485 36 A HA 0.797 5.117 4.320 0.000 0.000 0.292 36 A C -0.822 176.850 177.584 0.146 0.000 1.147 36 A CA -0.558 51.540 52.037 0.102 0.000 0.750 36 A CB 1.254 20.288 19.000 0.057 0.000 1.331 36 A HN 0.386 nan 8.150 nan 0.000 0.419 37 V N -3.366 116.623 119.914 0.124 0.000 3.040 37 V HA 1.012 5.132 4.120 0.000 0.000 0.312 37 V C -0.271 175.904 176.094 0.134 0.000 1.115 37 V CA -0.358 62.051 62.300 0.182 0.000 0.998 37 V CB 1.239 33.145 31.823 0.139 0.000 1.042 37 V HN 2.289 nan 8.190 nan 0.000 0.433 38 A N 1.939 124.866 122.820 0.179 0.000 2.520 38 A HA 0.873 5.194 4.320 0.000 0.000 0.298 38 A C -1.230 176.428 177.584 0.122 0.000 1.051 38 A CA -0.610 51.501 52.037 0.123 0.000 0.690 38 A CB 2.113 21.196 19.000 0.138 0.000 1.281 38 A HN 1.521 nan 8.150 nan 0.000 0.402 39 V N 3.220 123.161 119.914 0.045 0.000 2.444 39 V HA 0.395 4.516 4.120 0.000 0.000 0.294 39 V C -0.352 175.712 176.094 -0.051 0.000 1.022 39 V CA -0.203 62.105 62.300 0.013 0.000 0.850 39 V CB 1.331 33.140 31.823 -0.023 0.000 0.992 39 V HN 0.739 nan 8.190 nan 0.000 0.426 40 I N 4.359 124.888 120.570 -0.069 0.000 2.325 40 I HA 0.709 4.879 4.170 0.000 0.000 0.291 40 I C 0.383 176.466 176.117 -0.056 0.000 1.019 40 I CA -0.096 61.149 61.300 -0.091 0.000 1.302 40 I CB 1.438 39.370 38.000 -0.113 0.000 1.401 40 I HN 0.717 nan 8.210 nan 0.000 0.485 41 A N 7.230 130.004 122.820 -0.077 0.000 2.398 41 A HA 0.778 5.098 4.320 0.000 0.000 0.301 41 A C -1.477 176.147 177.584 0.067 0.000 1.041 41 A CA -0.442 51.596 52.037 0.002 0.000 0.711 41 A CB 1.571 20.560 19.000 -0.017 0.000 1.240 41 A HN 0.584 nan 8.150 nan 0.000 0.420 42 L N 1.838 123.151 121.223 0.151 0.000 2.365 42 L HA 0.872 5.212 4.340 0.000 0.000 0.273 42 L C -0.209 176.778 176.870 0.193 0.000 1.000 42 L CA -0.276 54.677 54.840 0.188 0.000 0.819 42 L CB 1.653 43.821 42.059 0.181 0.000 1.284 42 L HN 0.791 nan 8.230 nan 0.000 0.418 43 R N 3.552 124.149 120.500 0.162 0.000 2.508 43 R HA 0.330 4.670 4.340 0.000 0.000 0.283 43 R C -0.886 175.349 176.300 -0.109 0.000 1.120 43 R CA -0.271 55.818 56.100 -0.018 0.000 0.958 43 R CB 1.037 31.235 30.300 -0.171 0.000 1.215 43 R HN 0.815 nan 8.270 nan 0.000 0.427 44 E N 2.630 122.789 120.200 -0.068 0.000 2.360 44 E HA -0.269 4.081 4.350 0.000 0.000 0.238 44 E C 0.519 177.102 176.600 -0.029 0.000 1.186 44 E CA 0.824 57.185 56.400 -0.066 0.000 0.719 44 E CB -1.183 28.438 29.700 -0.131 0.000 1.236 44 E HN 1.168 nan 8.360 nan 0.000 0.386 45 G N -0.036 108.777 108.800 0.022 0.000 2.184 45 G HA2 -0.388 3.572 3.960 0.000 0.000 0.264 45 G HA3 -0.388 3.572 3.960 0.000 0.000 0.264 45 G C 0.262 175.161 174.900 -0.002 0.000 0.975 45 G CA 0.731 45.855 45.100 0.040 0.000 0.642 45 G HN 0.314 nan 8.290 nan 0.000 0.536 46 R N -0.399 120.121 120.500 0.033 0.000 2.474 46 R HA 0.695 5.035 4.340 0.000 0.000 0.295 46 R C 0.187 176.634 176.300 0.246 0.000 0.980 46 R CA -0.699 55.485 56.100 0.139 0.000 0.934 46 R CB 1.469 31.890 30.300 0.201 0.000 1.101 46 R HN 0.336 nan 8.270 nan 0.000 0.469 47 M N 2.710 122.388 119.600 0.131 0.000 2.367 47 M HA 0.256 4.736 4.480 0.000 0.000 0.339 47 M C -0.935 175.177 176.300 -0.313 0.000 1.177 47 M CA -0.999 54.206 55.300 -0.158 0.000 1.068 47 M CB 1.124 33.398 32.600 -0.543 0.000 1.602 47 M HN 0.437 nan 8.290 nan 0.000 0.457 48 L N 5.461 126.316 121.223 -0.614 0.000 2.334 48 L HA 0.436 4.776 4.340 0.000 0.000 0.286 48 L C -1.853 174.600 176.870 -0.694 0.000 1.108 48 L CA 0.511 54.769 54.840 -0.969 0.000 0.875 48 L CB -0.738 40.681 42.059 -1.067 0.000 1.246 48 L HN 0.575 nan 8.230 nan 0.000 0.439 49 F N 3.902 123.693 119.950 -0.264 0.000 2.450 49 F HA 0.747 5.274 4.527 0.000 0.000 0.328 49 F C 0.372 176.085 175.800 -0.144 0.000 1.068 49 F CA -0.505 57.421 58.000 -0.124 0.000 1.007 49 F CB 1.684 40.672 39.000 -0.020 0.000 1.251 49 F HN 0.293 nan 8.300 nan 0.000 0.492 50 V N -0.673 119.325 119.914 0.140 0.000 3.007 50 V HA 0.757 4.877 4.120 0.000 0.000 0.311 50 V C -0.986 175.156 176.094 0.081 0.000 1.120 50 V CA -1.098 61.235 62.300 0.054 0.000 0.980 50 V CB 2.233 34.060 31.823 0.007 0.000 1.033 50 V HN 0.809 nan 8.190 nan 0.000 0.429 51 R N 1.940 122.470 120.500 0.051 0.000 2.725 51 R HA 0.767 5.107 4.340 0.000 0.000 0.277 51 R C -1.426 174.895 176.300 0.036 0.000 0.987 51 R CA -0.658 55.469 56.100 0.046 0.000 0.901 51 R CB 2.543 32.863 30.300 0.033 0.000 1.207 51 R HN 1.045 nan 8.270 nan 0.000 0.463 52 Q N 1.583 121.406 119.800 0.037 0.000 2.472 52 Q HA 0.324 4.665 4.340 0.000 0.000 0.281 52 Q C -1.327 174.693 176.000 0.034 0.000 0.997 52 Q CA -1.099 54.724 55.803 0.033 0.000 0.828 52 Q CB 1.686 30.445 28.738 0.035 0.000 1.443 52 Q HN 0.370 nan 8.270 nan 0.000 0.390 53 M N 2.327 121.944 119.600 0.029 0.000 2.246 53 M HA 0.225 4.705 4.480 0.000 0.000 0.350 53 M C -1.077 175.244 176.300 0.035 0.000 1.406 53 M CA 0.401 55.718 55.300 0.029 0.000 1.089 53 M CB 0.202 32.816 32.600 0.024 0.000 1.782 53 M HN 0.556 nan 8.290 nan 0.000 0.457 54 R N 6.694 127.217 120.500 0.039 0.000 2.272 54 R HA 0.318 4.658 4.340 0.000 0.000 0.323 54 R C -2.128 174.197 176.300 0.042 0.000 1.002 54 R CA -1.857 54.271 56.100 0.047 0.000 0.900 54 R CB 0.397 30.730 30.300 0.056 0.000 1.151 54 R HN 0.484 nan 8.270 nan 0.000 0.507 55 P HA -0.182 nan 4.420 nan 0.000 0.217 55 P C 1.055 178.377 177.300 0.037 0.000 1.148 55 P CA 1.388 64.509 63.100 0.035 0.000 0.828 55 P CB 0.379 32.100 31.700 0.035 0.000 0.783 56 A N -0.730 122.118 122.820 0.048 0.000 2.019 56 A HA -0.122 4.198 4.320 0.000 0.000 0.219 56 A C 1.961 179.571 177.584 0.043 0.000 1.164 56 A CA 2.170 54.238 52.037 0.050 0.000 0.644 56 A CB -1.272 17.770 19.000 0.071 0.000 0.805 56 A HN 0.250 nan 8.150 nan 0.000 0.449 57 V N -5.317 114.623 119.914 0.043 0.000 3.556 57 V HA 0.565 4.685 4.120 0.000 0.000 0.287 57 V C 1.302 177.412 176.094 0.027 0.000 1.422 57 V CA 0.593 62.915 62.300 0.037 0.000 1.038 57 V CB -0.657 31.193 31.823 0.046 0.000 0.850 57 V HN 1.430 nan 8.190 nan 0.000 0.437 58 G N 1.547 110.363 108.800 0.026 0.000 2.179 58 G HA2 -0.178 3.782 3.960 0.000 0.000 0.257 58 G HA3 -0.178 3.782 3.960 0.000 0.000 0.257 58 G C -0.295 174.615 174.900 0.017 0.000 1.010 58 G CA 1.079 46.190 45.100 0.019 0.000 0.736 58 G HN 1.549 nan 8.290 nan 0.000 0.513 59 L N -5.111 116.124 121.223 0.021 0.000 2.765 59 L HA 0.978 5.318 4.340 0.000 0.000 0.263 59 L C -0.249 176.635 176.870 0.023 0.000 1.068 59 L CA -1.152 53.698 54.840 0.017 0.000 0.903 59 L CB 1.003 43.069 42.059 0.011 0.000 1.512 59 L HN 1.105 nan 8.230 nan 0.000 0.404 60 A N 1.136 123.966 122.820 0.017 0.000 2.394 60 A HA 0.844 5.164 4.320 0.000 0.000 0.333 60 A C -2.486 175.110 177.584 0.019 0.000 1.397 60 A CA -1.327 50.724 52.037 0.023 0.000 0.884 60 A CB -0.463 18.548 19.000 0.018 0.000 1.147 60 A HN 0.613 nan 8.150 nan 0.000 0.505 61 P HA 0.257 nan 4.420 nan 0.000 0.276 61 P C -0.507 176.824 177.300 0.053 0.000 1.252 61 P CA -0.482 62.643 63.100 0.041 0.000 0.802 61 P CB 0.986 32.732 31.700 0.077 0.000 1.035 62 L N 1.518 122.769 121.223 0.047 0.000 2.315 62 L HA 0.220 4.560 4.340 0.000 0.000 0.283 62 L C 0.440 177.445 176.870 0.226 0.000 1.089 62 L CA 0.629 55.511 54.840 0.069 0.000 0.833 62 L CB -0.408 41.598 42.059 -0.089 0.000 1.170 62 L HN 0.372 nan 8.230 nan 0.000 0.442 63 E N 3.910 124.252 120.200 0.237 0.000 2.428 63 E HA 0.626 4.976 4.350 0.000 0.000 0.259 63 E C -1.237 175.538 176.600 0.292 0.000 0.930 63 E CA -1.009 55.538 56.400 0.245 0.000 0.823 63 E CB 1.767 31.558 29.700 0.152 0.000 1.403 63 E HN 0.468 nan 8.360 nan 0.000 0.415 64 I N -3.136 117.531 120.570 0.162 0.000 2.957 64 I HA 0.463 4.633 4.170 0.000 0.000 0.310 64 I C -2.809 173.315 176.117 0.012 0.000 1.063 64 I CA -3.142 58.179 61.300 0.036 0.000 1.033 64 I CB 0.491 38.470 38.000 -0.035 0.000 1.230 64 I HN 0.122 nan 8.210 nan 0.000 0.447 65 P HA 0.311 nan 4.420 nan 0.000 0.260 65 P C -0.897 176.405 177.300 0.002 0.000 1.172 65 P CA 0.567 63.647 63.100 -0.035 0.000 0.760 65 P CB 0.115 31.770 31.700 -0.075 0.000 0.773 66 A N 2.925 125.756 122.820 0.020 0.000 2.609 66 A HA 0.917 5.237 4.320 0.000 0.000 0.291 66 A C -0.509 177.098 177.584 0.038 0.000 1.096 66 A CA -0.070 51.992 52.037 0.041 0.000 0.684 66 A CB 1.790 20.830 19.000 0.068 0.000 1.282 66 A HN 0.635 nan 8.150 nan 0.000 0.412 67 G N -0.914 107.914 108.800 0.047 0.000 2.356 67 G HA2 0.544 4.504 3.960 0.000 0.000 0.294 67 G HA3 0.544 4.504 3.960 0.000 0.000 0.294 67 G C -1.559 173.375 174.900 0.057 0.000 1.423 67 G CA -0.800 44.327 45.100 0.045 0.000 0.806 67 G HN 0.851 nan 8.290 nan 0.000 0.527 68 L N 0.510 121.766 121.223 0.055 0.000 2.375 68 L HA 0.477 4.817 4.340 0.000 0.000 0.271 68 L C 0.410 177.295 176.870 0.024 0.000 1.107 68 L CA -0.714 54.161 54.840 0.058 0.000 0.806 68 L CB 1.242 43.327 42.059 0.044 0.000 1.146 68 L HN 0.336 nan 8.230 nan 0.000 0.447 69 I N 2.519 123.103 120.570 0.023 0.000 2.471 69 I HA 0.063 4.233 4.170 0.000 0.000 0.286 69 I C 0.505 176.612 176.117 -0.016 0.000 1.079 69 I CA -0.317 60.978 61.300 -0.008 0.000 1.398 69 I CB 0.557 38.548 38.000 -0.016 0.000 1.403 69 I HN 0.550 nan 8.210 nan 0.000 0.530 70 E N 7.976 128.160 120.200 -0.028 0.000 2.314 70 E HA 0.312 4.662 4.350 0.000 0.000 0.262 70 E C -2.179 174.401 176.600 -0.032 0.000 1.093 70 E CA -1.862 54.521 56.400 -0.028 0.000 0.908 70 E CB 0.204 29.886 29.700 -0.030 0.000 1.091 70 E HN 0.328 nan 8.360 nan 0.000 0.425 71 P HA -0.026 nan 4.420 nan 0.000 0.265 71 P C 0.637 177.917 177.300 -0.033 0.000 1.193 71 P CA 0.688 63.769 63.100 -0.031 0.000 0.765 71 P CB 0.392 32.074 31.700 -0.029 0.000 0.823 72 G N 1.411 110.190 108.800 -0.034 0.000 2.184 72 G HA2 -0.257 3.703 3.960 0.000 0.000 0.264 72 G HA3 -0.257 3.703 3.960 0.000 0.000 0.264 72 G C 0.053 174.927 174.900 -0.044 0.000 0.975 72 G CA 0.194 45.273 45.100 -0.036 0.000 0.642 72 G HN 0.659 nan 8.290 nan 0.000 0.536 73 E N 0.936 121.107 120.200 -0.049 0.000 2.191 73 E HA 0.500 4.850 4.350 0.000 0.000 0.274 73 E C -0.262 176.292 176.600 -0.075 0.000 0.948 73 E CA -0.457 55.906 56.400 -0.061 0.000 0.802 73 E CB 0.879 30.542 29.700 -0.061 0.000 1.137 73 E HN 0.391 nan 8.360 nan 0.000 0.397 74 D N 2.323 122.669 120.400 -0.090 0.000 2.385 74 D HA 0.257 4.897 4.640 0.000 0.000 0.254 74 D C -2.108 174.111 176.300 -0.136 0.000 1.053 74 D CA -1.882 52.050 54.000 -0.113 0.000 0.992 74 D CB 0.660 41.399 40.800 -0.103 0.000 1.145 74 D HN 0.062 nan 8.370 nan 0.000 0.523 75 P HA -0.166 nan 4.420 nan 0.000 0.216 75 P C 1.544 178.717 177.300 -0.212 0.000 1.157 75 P CA 0.811 63.842 63.100 -0.115 0.000 0.880 75 P CB 0.057 31.673 31.700 -0.139 0.000 0.791 76 L N 0.109 121.213 121.223 -0.199 0.000 2.046 76 L HA -0.183 4.157 4.340 0.000 0.000 0.208 76 L C 1.991 178.620 176.870 -0.402 0.000 1.077 76 L CA 1.950 56.496 54.840 -0.490 0.000 0.747 76 L CB -1.210 40.763 42.059 -0.142 0.000 0.896 76 L HN -0.042 nan 8.230 nan 0.000 0.432 77 E N -0.480 119.582 120.200 -0.229 0.000 2.106 77 E HA -0.154 4.196 4.350 0.000 0.000 0.192 77 E C 2.185 178.680 176.600 -0.176 0.000 0.984 77 E CA 1.007 57.304 56.400 -0.172 0.000 0.806 77 E CB -0.341 29.290 29.700 -0.115 0.000 0.750 77 E HN 0.648 nan 8.360 nan 0.000 0.458 78 A N 1.596 124.309 122.820 -0.179 0.000 1.930 78 A HA -0.082 4.238 4.320 0.000 0.000 0.217 78 A C 2.408 179.888 177.584 -0.174 0.000 1.175 78 A CA 1.548 53.502 52.037 -0.138 0.000 0.627 78 A CB -0.623 18.319 19.000 -0.096 0.000 0.815 78 A HN 0.284 nan 8.150 nan 0.000 0.443 79 A N -0.102 122.531 122.820 -0.312 0.000 1.902 79 A HA -0.194 4.126 4.320 0.000 0.000 0.217 79 A C 2.281 179.716 177.584 -0.249 0.000 1.181 79 A CA 1.778 53.603 52.037 -0.354 0.000 0.623 79 A CB -0.548 17.949 19.000 -0.839 0.000 0.818 79 A HN 0.564 nan 8.150 nan 0.000 0.443 80 R N -0.334 120.015 120.500 -0.251 0.000 2.073 80 R HA -0.172 4.168 4.340 0.000 0.000 0.234 80 R C 2.448 178.682 176.300 -0.109 0.000 1.134 80 R CA 1.800 57.804 56.100 -0.160 0.000 0.952 80 R CB -0.384 29.831 30.300 -0.142 0.000 0.850 80 R HN 0.560 nan 8.270 nan 0.000 0.433 81 R N 0.275 120.713 120.500 -0.104 0.000 2.073 81 R HA -0.130 4.210 4.340 0.000 0.000 0.234 81 R C 1.980 178.244 176.300 -0.059 0.000 1.134 81 R CA 1.791 57.849 56.100 -0.071 0.000 0.952 81 R CB -0.095 30.166 30.300 -0.065 0.000 0.850 81 R HN 0.249 nan 8.270 nan 0.000 0.433 82 E N 0.725 120.886 120.200 -0.065 0.000 2.110 82 E HA -0.198 4.152 4.350 0.000 0.000 0.193 82 E C 1.965 178.535 176.600 -0.049 0.000 0.988 82 E CA 0.831 57.203 56.400 -0.047 0.000 0.804 82 E CB -0.285 29.392 29.700 -0.039 0.000 0.745 82 E HN 0.275 nan 8.360 nan 0.000 0.458 83 L N 0.797 121.981 121.223 -0.064 0.000 2.046 83 L HA -0.086 4.255 4.340 0.000 0.000 0.208 83 L C 2.158 179.001 176.870 -0.045 0.000 1.077 83 L CA 2.004 56.808 54.840 -0.061 0.000 0.747 83 L CB -0.617 41.402 42.059 -0.066 0.000 0.896 83 L HN 0.033 nan 8.230 nan 0.000 0.432 84 A N -0.876 121.920 122.820 -0.041 0.000 1.872 84 A HA -0.165 4.156 4.320 0.000 0.000 0.214 84 A C 2.153 179.725 177.584 -0.021 0.000 1.187 84 A CA 1.569 53.590 52.037 -0.027 0.000 0.614 84 A CB -0.560 18.423 19.000 -0.029 0.000 0.826 84 A HN 0.580 nan 8.150 nan 0.000 0.442 85 E N -0.233 119.952 120.200 -0.025 0.000 2.106 85 E HA -0.161 4.190 4.350 0.000 0.000 0.192 85 E C 1.845 178.436 176.600 -0.015 0.000 0.984 85 E CA 1.277 57.667 56.400 -0.017 0.000 0.806 85 E CB -0.130 29.559 29.700 -0.017 0.000 0.750 85 E HN 0.723 nan 8.360 nan 0.000 0.458 86 E N -0.333 119.853 120.200 -0.022 0.000 2.250 86 E HA -0.050 4.301 4.350 0.000 0.000 0.192 86 E C 1.675 178.257 176.600 -0.031 0.000 0.986 86 E CA 1.384 57.770 56.400 -0.023 0.000 0.849 86 E CB 0.401 30.084 29.700 -0.027 0.000 0.797 86 E HN 0.244 nan 8.360 nan 0.000 0.482 87 T N -4.216 110.317 114.554 -0.036 0.000 3.041 87 T HA 0.290 4.640 4.350 0.000 0.000 0.276 87 T C 1.366 176.068 174.700 0.003 0.000 0.948 87 T CA 0.344 62.424 62.100 -0.034 0.000 0.885 87 T CB 0.957 69.774 68.868 -0.085 0.000 1.175 87 T HN 0.173 nan 8.240 nan 0.000 0.529 88 G N 1.667 110.468 108.800 0.002 0.000 2.179 88 G HA2 -0.196 3.765 3.960 0.000 0.000 0.257 88 G HA3 -0.196 3.765 3.960 0.000 0.000 0.257 88 G C -0.166 174.748 174.900 0.023 0.000 1.010 88 G CA 0.623 45.731 45.100 0.014 0.000 0.736 88 G HN 0.692 nan 8.290 nan 0.000 0.513 89 L N 0.011 121.245 121.223 0.018 0.000 2.303 89 L HA 0.860 5.201 4.340 0.000 0.000 0.266 89 L C 0.573 177.448 176.870 0.008 0.000 1.011 89 L CA -0.475 54.383 54.840 0.031 0.000 0.818 89 L CB 2.262 44.356 42.059 0.058 0.000 1.326 89 L HN 0.412 nan 8.230 nan 0.000 0.435 90 S N -0.475 115.233 115.700 0.014 0.000 2.595 90 S HA 0.987 5.457 4.470 0.000 0.000 0.281 90 S C -0.610 173.996 174.600 0.008 0.000 1.117 90 S CA -0.309 57.889 58.200 -0.002 0.000 0.873 90 S CB 2.445 65.641 63.200 -0.006 0.000 1.108 90 S HN 0.989 nan 8.310 nan 0.000 0.477 91 G N 0.240 109.038 108.800 -0.002 0.000 2.548 91 G HA2 0.521 4.481 3.960 0.000 0.000 0.301 91 G HA3 0.521 4.481 3.960 0.000 0.000 0.301 91 G C -2.313 172.588 174.900 0.002 0.000 1.349 91 G CA -0.791 44.315 45.100 0.010 0.000 0.792 91 G HN 0.627 nan 8.290 nan 0.000 0.481 92 D N 1.150 121.557 120.400 0.013 0.000 2.316 92 D HA 0.431 5.071 4.640 0.000 0.000 0.245 92 D C 0.180 176.495 176.300 0.025 0.000 1.171 92 D CA 0.212 54.221 54.000 0.015 0.000 0.856 92 D CB 1.547 42.359 40.800 0.020 0.000 1.090 92 D HN 0.229 nan 8.370 nan 0.000 0.476 93 L N 1.751 122.990 121.223 0.026 0.000 2.322 93 L HA 0.488 4.828 4.340 0.000 0.000 0.279 93 L C 0.444 177.400 176.870 0.144 0.000 1.036 93 L CA -0.464 54.418 54.840 0.072 0.000 0.807 93 L CB 1.497 43.558 42.059 0.003 0.000 1.226 93 L HN 0.130 nan 8.230 nan 0.000 0.433 94 T N 0.675 115.338 114.554 0.182 0.000 2.879 94 T HA 0.250 4.600 4.350 0.000 0.000 0.290 94 T C -0.882 173.861 174.700 0.072 0.000 0.993 94 T CA -0.466 61.713 62.100 0.132 0.000 0.975 94 T CB 1.087 69.967 68.868 0.020 0.000 0.981 94 T HN 0.290 nan 8.240 nan 0.000 0.439 95 Y N 3.624 123.838 120.300 -0.144 0.000 2.511 95 Y HA 0.293 4.843 4.550 0.000 0.000 0.332 95 Y C 0.316 175.897 175.900 -0.533 0.000 1.177 95 Y CA -0.284 57.425 58.100 -0.651 0.000 1.422 95 Y CB 0.270 38.425 38.460 -0.509 0.000 1.271 95 Y HN 0.660 nan 8.280 nan 0.000 0.550 96 L N 5.562 125.892 121.223 -1.488 0.000 2.488 96 L HA 0.303 4.643 4.340 0.000 0.000 0.186 96 L C -0.533 175.483 176.870 -1.424 0.000 1.124 96 L CA 0.170 54.165 54.840 -1.409 0.000 0.838 96 L CB 0.083 41.048 42.059 -1.824 0.000 1.107 96 L HN 0.693 nan 8.230 nan 0.000 0.494 97 F N -2.789 116.477 119.950 -1.139 0.000 2.978 97 F HA 0.535 5.062 4.527 0.000 0.000 0.324 97 F C -0.795 174.780 175.800 -0.376 0.000 1.157 97 F CA -1.117 56.494 58.000 -0.648 0.000 0.879 97 F CB 1.063 39.893 39.000 -0.284 0.000 1.364 97 F HN -0.152 nan 8.300 nan 0.000 0.465 98 S N -0.034 115.783 115.700 0.196 0.000 2.627 98 S HA 0.909 5.379 4.470 0.000 0.000 0.283 98 S C -1.672 172.931 174.600 0.006 0.000 1.127 98 S CA -0.662 57.533 58.200 -0.007 0.000 0.863 98 S CB 2.486 65.528 63.200 -0.263 0.000 1.121 98 S HN 1.675 nan 8.310 nan 0.000 0.479 99 Y N -1.787 118.348 120.300 -0.275 0.000 2.592 99 Y HA 0.757 5.307 4.550 0.000 0.000 0.334 99 Y C -2.008 173.694 175.900 -0.331 0.000 1.136 99 Y CA -1.880 56.075 58.100 -0.241 0.000 1.042 99 Y CB 0.455 38.844 38.460 -0.119 0.000 1.325 99 Y HN 0.578 nan 8.280 nan 0.000 0.457 100 F N 2.896 122.861 119.950 0.026 0.000 2.411 100 F HA 0.347 4.875 4.527 0.000 0.000 0.355 100 F C 1.552 177.401 175.800 0.082 0.000 1.117 100 F CA -0.335 57.630 58.000 -0.058 0.000 1.139 100 F CB 1.803 40.774 39.000 -0.048 0.000 1.120 100 F HN 0.663 nan 8.300 nan 0.000 0.493 101 V N 0.297 120.295 119.914 0.139 0.000 2.392 101 V HA -0.146 3.974 4.120 0.000 0.000 0.249 101 V C 0.740 176.930 176.094 0.159 0.000 1.059 101 V CA 1.928 64.354 62.300 0.210 0.000 1.051 101 V CB -0.314 31.545 31.823 0.060 0.000 0.658 101 V HN 0.708 nan 8.190 nan 0.000 0.455 102 S N 0.676 116.418 115.700 0.070 0.000 2.769 102 S HA 0.365 4.835 4.470 0.000 0.000 0.150 102 S C -1.783 172.790 174.600 -0.045 0.000 1.034 102 S CA -0.111 58.128 58.200 0.065 0.000 1.096 102 S CB 1.177 64.470 63.200 0.156 0.000 1.567 102 S HN 0.451 nan 8.310 nan 0.000 0.435 103 P HA 0.043 nan 4.420 nan 0.000 0.231 103 P C 1.422 178.669 177.300 -0.089 0.000 1.158 103 P CA 0.799 63.822 63.100 -0.128 0.000 0.763 103 P CB -0.300 31.292 31.700 -0.180 0.000 0.805 104 G N -0.716 108.103 108.800 0.032 0.000 2.598 104 G HA2 -0.104 3.856 3.960 0.000 0.000 0.215 104 G HA3 -0.104 3.856 3.960 0.000 0.000 0.215 104 G C 0.933 175.960 174.900 0.212 0.000 1.131 104 G CA 0.494 45.657 45.100 0.105 0.000 0.785 104 G HN 0.461 nan 8.290 nan 0.000 0.539 105 F N -1.918 118.039 119.950 0.011 0.000 2.953 105 F HA 0.417 4.944 4.527 0.000 0.000 0.382 105 F C -0.179 175.642 175.800 0.035 0.000 0.965 105 F CA 0.210 58.229 58.000 0.032 0.000 1.081 105 F CB 0.700 39.729 39.000 0.049 0.000 1.132 105 F HN -0.035 nan 8.300 nan 0.000 0.567 106 T N 0.916 115.014 114.554 -0.760 0.000 2.906 106 T HA 0.358 4.709 4.350 0.000 0.000 0.295 106 T C -0.452 174.086 174.700 -0.270 0.000 1.075 106 T CA 0.083 61.837 62.100 -0.575 0.000 1.005 106 T CB 1.592 69.922 68.868 -0.897 0.000 1.136 106 T HN 0.302 nan 8.240 nan 0.000 0.498 107 D N 1.215 121.553 120.400 -0.103 0.000 2.368 107 D HA 0.084 4.724 4.640 0.000 0.000 0.218 107 D C 0.462 176.852 176.300 0.151 0.000 1.112 107 D CA -0.263 53.755 54.000 0.030 0.000 0.834 107 D CB -0.135 40.695 40.800 0.051 0.000 0.953 107 D HN 0.687 nan 8.370 nan 0.000 0.505 108 E N 1.334 121.541 120.200 0.012 0.000 2.493 108 E HA -0.027 4.323 4.350 0.000 0.000 0.255 108 E C -0.478 176.088 176.600 -0.056 0.000 0.999 108 E CA 0.065 56.433 56.400 -0.053 0.000 0.934 108 E CB 0.481 29.968 29.700 -0.355 0.000 0.940 108 E HN 0.050 nan 8.360 nan 0.000 0.473 109 K N 3.184 123.495 120.400 -0.147 0.000 2.292 109 K HA 0.301 4.622 4.320 0.000 0.000 0.257 109 K C -1.413 174.901 176.600 -0.477 0.000 0.940 109 K CA -0.600 55.393 56.287 -0.489 0.000 0.811 109 K CB 1.730 33.864 32.500 -0.610 0.000 1.120 109 K HN 0.404 nan 8.250 nan 0.000 0.428 110 T N 3.215 117.314 114.554 -0.759 0.000 2.779 110 T HA 0.289 4.639 4.350 0.000 0.000 0.280 110 T C -1.159 173.216 174.700 -0.540 0.000 0.987 110 T CA -0.628 61.112 62.100 -0.600 0.000 0.966 110 T CB 0.532 68.892 68.868 -0.848 0.000 0.933 110 T HN 0.494 nan 8.240 nan 0.000 0.442 111 H N 0.923 119.953 119.070 -0.068 0.000 2.556 111 H HA 0.526 5.082 4.556 0.000 0.000 0.310 111 H C -0.246 175.138 175.328 0.094 0.000 1.057 111 H CA -0.509 55.588 56.048 0.082 0.000 1.264 111 H CB 0.656 30.549 29.762 0.218 0.000 1.404 111 H HN 0.293 nan 8.280 nan 0.000 0.462 112 V N 4.793 124.683 119.914 -0.041 0.000 2.427 112 V HA 0.324 4.444 4.120 0.000 0.000 0.286 112 V C -0.341 175.423 176.094 -0.549 0.000 1.034 112 V CA -0.561 61.647 62.300 -0.152 0.000 0.893 112 V CB 0.361 32.090 31.823 -0.155 0.000 0.982 112 V HN 0.515 nan 8.190 nan 0.000 0.452 113 F N 3.622 123.431 119.950 -0.233 0.000 2.579 113 F HA 0.726 5.253 4.527 0.001 0.000 0.324 113 F C -0.285 175.351 175.800 -0.273 0.000 1.058 113 F CA -0.958 56.901 58.000 -0.234 0.000 0.944 113 F CB 1.896 40.845 39.000 -0.085 0.000 1.245 113 F HN 0.319 nan 8.300 nan 0.000 0.477 114 L N 2.016 123.203 121.223 -0.060 0.000 2.329 114 L HA 0.878 5.218 4.340 0.000 0.000 0.279 114 L C -0.842 176.042 176.870 0.022 0.000 1.014 114 L CA -0.459 54.334 54.840 -0.079 0.000 0.814 114 L CB 1.250 43.240 42.059 -0.116 0.000 1.257 114 L HN 0.663 nan 8.230 nan 0.000 0.424 115 A N 4.549 127.382 122.820 0.022 0.000 2.331 115 A HA 0.820 5.140 4.320 0.000 0.000 0.320 115 A C -0.785 176.828 177.584 0.048 0.000 1.138 115 A CA -0.513 51.543 52.037 0.031 0.000 0.790 115 A CB 0.761 19.769 19.000 0.014 0.000 1.206 115 A HN 0.798 nan 8.150 nan 0.000 0.470 116 E N 1.122 121.350 120.200 0.047 0.000 2.410 116 E HA 0.415 4.765 4.350 0.000 0.000 0.269 116 E C -0.846 175.782 176.600 0.046 0.000 0.937 116 E CA -1.344 55.088 56.400 0.054 0.000 0.793 116 E CB 1.050 30.779 29.700 0.048 0.000 1.314 116 E HN 0.623 nan 8.360 nan 0.000 0.447 117 N N 0.958 119.685 118.700 0.045 0.000 2.714 117 N HA -0.191 4.549 4.740 0.000 0.000 0.253 117 N C -0.757 174.777 175.510 0.040 0.000 1.024 117 N CA 0.617 53.688 53.050 0.035 0.000 0.726 117 N CB -1.372 37.130 38.487 0.025 0.000 0.908 117 N HN 0.456 nan 8.380 nan 0.000 0.542 118 L N 0.180 121.438 121.223 0.059 0.000 2.456 118 L HA 0.106 4.446 4.340 0.000 0.000 0.272 118 L C 0.975 177.879 176.870 0.057 0.000 1.189 118 L CA 0.678 55.562 54.840 0.073 0.000 0.846 118 L CB 0.371 42.513 42.059 0.138 0.000 1.111 118 L HN 0.034 nan 8.230 nan 0.000 0.475 119 K N 2.483 122.913 120.400 0.050 0.000 2.464 119 K HA 0.335 4.655 4.320 0.000 0.000 0.253 119 K C -1.113 175.513 176.600 0.044 0.000 0.933 119 K CA -0.835 55.475 56.287 0.038 0.000 0.801 119 K CB 2.533 35.047 32.500 0.023 0.000 1.271 119 K HN 0.434 nan 8.250 nan 0.000 0.430 120 E N 2.200 122.426 120.200 0.043 0.000 2.152 120 E HA 0.085 4.435 4.350 0.000 0.000 0.285 120 E C 0.412 177.028 176.600 0.028 0.000 1.043 120 E CA -0.386 56.041 56.400 0.045 0.000 0.839 120 E CB 0.759 30.488 29.700 0.050 0.000 1.069 120 E HN 0.512 nan 8.360 nan 0.000 0.399 121 V N 0.888 120.815 119.914 0.022 0.000 3.661 121 V HA 0.303 4.423 4.120 0.000 0.000 0.271 121 V C 0.050 176.151 176.094 0.011 0.000 1.315 121 V CA 0.031 62.338 62.300 0.012 0.000 1.072 121 V CB -0.071 31.755 31.823 0.005 0.000 0.830 121 V HN 0.478 nan 8.190 nan 0.000 0.443 122 E N 1.109 121.318 120.200 0.015 0.000 2.256 122 E HA 0.752 5.102 4.350 0.000 0.000 0.268 122 E C -0.219 176.393 176.600 0.020 0.000 0.877 122 E CA -0.372 56.036 56.400 0.013 0.000 0.757 122 E CB 2.361 32.066 29.700 0.009 0.000 1.183 122 E HN 0.420 nan 8.360 nan 0.000 0.418 131 I N 1.671 122.250 120.570 0.015 0.000 2.354 131 I HA 0.461 4.631 4.170 0.000 0.000 0.292 131 I C -0.345 175.780 176.117 0.013 0.000 0.989 131 I CA -0.430 60.879 61.300 0.015 0.000 1.188 131 I CB 1.251 39.257 38.000 0.009 0.000 1.342 131 I HN 0.348 nan 8.210 nan 0.000 0.457 132 E N 6.924 127.134 120.200 0.017 0.000 2.200 132 E HA 0.287 4.637 4.350 0.000 0.000 0.283 132 E C -1.404 175.202 176.600 0.009 0.000 1.015 132 E CA -0.668 55.743 56.400 0.019 0.000 0.819 132 E CB 1.566 31.281 29.700 0.025 0.000 1.081 132 E HN 0.485 nan 8.360 nan 0.000 0.397 133 V N 5.338 125.253 119.914 0.002 0.000 2.455 133 V HA 0.115 4.236 4.120 0.000 0.000 0.273 133 V C -0.160 175.929 176.094 -0.008 0.000 1.045 133 V CA -0.372 61.900 62.300 -0.046 0.000 0.976 133 V CB 1.270 33.064 31.823 -0.049 0.000 0.993 133 V HN 0.501 nan 8.190 nan 0.000 0.475 134 V N 5.364 125.265 119.914 -0.022 0.000 2.289 134 V HA 0.296 4.416 4.120 0.000 0.000 0.272 134 V C -0.542 175.642 176.094 0.150 0.000 1.026 134 V CA -0.827 61.526 62.300 0.090 0.000 0.807 134 V CB 0.666 32.560 31.823 0.119 0.000 1.044 134 V HN 0.885 nan 8.190 nan 0.000 0.443 135 W N 5.338 126.716 121.300 0.131 0.000 2.304 135 W HA 0.624 5.284 4.660 -0.000 0.000 0.313 135 W C 0.174 176.787 176.519 0.156 0.000 1.323 135 W CA -0.026 57.389 57.345 0.118 0.000 1.223 135 W CB 0.854 30.348 29.460 0.056 0.000 1.237 135 W HN 0.400 nan 8.180 nan 0.000 0.535 136 M N 3.703 123.597 119.600 0.491 0.000 2.413 136 M HA 0.382 4.862 4.480 0.000 0.000 0.287 136 M C -0.618 175.875 176.300 0.322 0.000 1.186 136 M CA -0.784 54.730 55.300 0.357 0.000 0.927 136 M CB 1.549 34.322 32.600 0.289 0.000 1.715 136 M HN 0.385 nan 8.290 nan 0.000 0.478 137 R N 3.925 124.528 120.500 0.172 0.000 2.522 137 R HA 0.130 4.470 4.340 0.000 0.000 0.284 137 R C -2.051 174.302 176.300 0.088 0.000 1.032 137 R CA -1.187 54.951 56.100 0.065 0.000 1.049 137 R CB 0.011 30.337 30.300 0.043 0.000 0.956 137 R HN 0.402 nan 8.270 nan 0.000 0.422 138 P HA -0.177 nan 4.420 nan 0.000 0.218 138 P C 0.354 177.790 177.300 0.227 0.000 1.148 138 P CA 1.236 64.374 63.100 0.064 0.000 0.822 138 P CB 0.304 31.755 31.700 -0.414 0.000 0.784 139 E N -0.675 119.623 120.200 0.163 0.000 2.110 139 E HA -0.208 4.142 4.350 0.000 0.000 0.193 139 E C 1.972 178.687 176.600 0.193 0.000 0.988 139 E CA 1.021 57.589 56.400 0.280 0.000 0.804 139 E CB -0.551 29.283 29.700 0.223 0.000 0.745 139 E HN 0.223 nan 8.360 nan 0.000 0.458 140 E N 0.416 120.696 120.200 0.134 0.000 2.107 140 E HA -0.004 4.346 4.350 0.000 0.000 0.191 140 E C 1.815 178.457 176.600 0.070 0.000 0.982 140 E CA 1.147 57.602 56.400 0.091 0.000 0.809 140 E CB -0.285 29.458 29.700 0.072 0.000 0.756 140 E HN 0.207 nan 8.360 nan 0.000 0.459 141 A N 0.562 123.432 122.820 0.084 0.000 1.902 141 A HA -0.116 4.204 4.320 0.000 0.000 0.217 141 A C 2.172 179.839 177.584 0.138 0.000 1.181 141 A CA 1.471 53.514 52.037 0.010 0.000 0.623 141 A CB -0.783 18.168 19.000 -0.082 0.000 0.818 141 A HN 0.372 nan 8.150 nan 0.000 0.443 142 L N 0.211 121.601 121.223 0.278 0.000 2.046 142 L HA -0.151 4.189 4.340 0.000 0.000 0.208 142 L C 2.290 179.267 176.870 0.177 0.000 1.077 142 L CA 2.702 57.727 54.840 0.308 0.000 0.747 142 L CB -0.659 41.550 42.059 0.251 0.000 0.896 142 L HN 0.628 nan 8.230 nan 0.000 0.432 143 E N -0.617 119.653 120.200 0.117 0.000 2.051 143 E HA -0.256 4.095 4.350 0.000 0.000 0.192 143 E C 2.313 178.921 176.600 0.013 0.000 0.991 143 E CA 1.210 57.647 56.400 0.061 0.000 0.799 143 E CB -0.111 29.622 29.700 0.055 0.000 0.748 143 E HN 0.481 nan 8.360 nan 0.000 0.449 144 R N -0.334 120.160 120.500 -0.010 0.000 2.091 144 R HA -0.174 4.166 4.340 0.000 0.000 0.238 144 R C 2.692 178.928 176.300 -0.107 0.000 1.136 144 R CA 1.577 57.639 56.100 -0.063 0.000 0.959 144 R CB -0.701 29.546 30.300 -0.089 0.000 0.856 144 R HN 0.451 nan 8.270 nan 0.000 0.437 145 H N 1.241 120.170 119.070 -0.234 0.000 2.353 145 H HA -0.102 4.454 4.556 0.000 0.000 0.300 145 H C 1.724 176.968 175.328 -0.141 0.000 1.090 145 H CA 1.642 57.502 56.048 -0.313 0.000 1.327 145 H CB 0.262 29.692 29.762 -0.553 0.000 1.383 145 H HN 0.294 nan 8.280 nan 0.000 0.508 146 Q N 0.187 119.924 119.800 -0.104 0.000 2.226 146 Q HA -0.101 4.239 4.340 0.000 0.000 0.204 146 Q C 2.213 178.131 176.000 -0.135 0.000 0.975 146 Q CA 1.025 56.764 55.803 -0.107 0.000 0.866 146 Q CB 0.076 28.816 28.738 0.003 0.000 0.915 146 Q HN 0.417 nan 8.270 nan 0.000 0.440 147 R N -0.762 119.667 120.500 -0.118 0.000 2.313 147 R HA 0.053 4.393 4.340 0.000 0.000 0.199 147 R C 0.976 177.200 176.300 -0.127 0.000 0.958 147 R CA 0.535 56.577 56.100 -0.098 0.000 1.047 147 R CB 0.320 30.579 30.300 -0.067 0.000 0.955 147 R HN 0.345 nan 8.270 nan 0.000 0.481 148 G N 1.056 109.735 108.800 -0.202 0.000 2.143 148 G HA2 -0.303 3.657 3.960 0.000 0.000 0.248 148 G HA3 -0.303 3.657 3.960 0.000 0.000 0.248 148 G C 0.713 175.523 174.900 -0.149 0.000 0.991 148 G CA 0.485 45.464 45.100 -0.201 0.000 0.689 148 G HN 0.384 nan 8.290 nan 0.000 0.522 149 E N -0.671 119.445 120.200 -0.141 0.000 2.158 149 E HA 0.202 4.553 4.350 0.000 0.000 0.191 149 E C 0.895 177.426 176.600 -0.115 0.000 0.982 149 E CA 1.346 57.682 56.400 -0.106 0.000 0.823 149 E CB 0.251 29.898 29.700 -0.089 0.000 0.766 149 E HN 0.707 nan 8.360 nan 0.000 0.468 150 V N 0.909 120.729 119.914 -0.156 0.000 3.049 150 V HA 0.268 4.388 4.120 0.000 0.000 0.309 150 V C -1.369 174.631 176.094 -0.156 0.000 1.148 150 V CA -0.760 61.442 62.300 -0.165 0.000 0.990 150 V CB 2.202 33.893 31.823 -0.220 0.000 1.039 150 V HN -0.031 nan 8.190 nan 0.000 0.430 151 E N 2.902 123.036 120.200 -0.111 0.000 2.227 151 E HA 0.505 4.855 4.350 0.000 0.000 0.268 151 E C -1.364 175.170 176.600 -0.111 0.000 0.990 151 E CA -0.234 56.154 56.400 -0.021 0.000 0.856 151 E CB 2.070 31.788 29.700 0.029 0.000 1.159 151 E HN 0.561 nan 8.360 nan 0.000 0.401 152 F N 0.377 120.327 119.950 -0.000 0.000 2.492 152 F HA 0.243 4.770 4.527 0.000 0.000 0.327 152 F C 0.994 176.784 175.800 -0.016 0.000 1.079 152 F CA -0.799 57.150 58.000 -0.085 0.000 0.967 152 F CB 1.751 40.602 39.000 -0.248 0.000 1.169 152 F HN 0.325 nan 8.300 nan 0.000 0.472 153 S N 1.318 117.170 115.700 0.253 0.000 2.713 153 S HA 0.603 5.073 4.470 0.000 0.000 0.283 153 S C 0.725 175.389 174.600 0.107 0.000 1.161 153 S CA -0.298 57.997 58.200 0.159 0.000 0.999 153 S CB 1.599 64.888 63.200 0.148 0.000 1.039 153 S HN 0.790 nan 8.310 nan 0.000 0.548 154 A N 1.236 124.110 122.820 0.089 0.000 1.940 154 A HA -0.055 4.265 4.320 0.000 0.000 0.219 154 A C 2.367 179.952 177.584 0.001 0.000 1.176 154 A CA 2.264 54.309 52.037 0.014 0.000 0.631 154 A CB -2.018 17.019 19.000 0.061 0.000 0.814 154 A HN 1.173 nan 8.150 nan 0.000 0.446 155 T N -2.691 111.933 114.554 0.116 0.000 2.821 155 T HA 0.016 4.366 4.350 0.000 0.000 0.267 155 T C 1.907 176.655 174.700 0.080 0.000 1.046 155 T CA 1.626 63.805 62.100 0.131 0.000 1.139 155 T CB -0.935 68.030 68.868 0.162 0.000 0.871 155 T HN 0.412 nan 8.240 nan 0.000 0.454 156 G N 1.448 110.307 108.800 0.099 0.000 2.418 156 G HA2 -0.062 3.898 3.960 0.000 0.000 0.217 156 G HA3 -0.062 3.898 3.960 0.000 0.000 0.217 156 G C 1.466 176.238 174.900 -0.214 0.000 1.158 156 G CA 0.910 46.096 45.100 0.144 0.000 0.771 156 G HN 0.479 nan 8.290 nan 0.000 0.545 157 L N 0.779 121.702 121.223 -0.500 0.000 2.056 157 L HA 0.054 4.394 4.340 0.000 0.000 0.207 157 L C 2.873 179.558 176.870 -0.310 0.000 1.078 157 L CA 1.310 55.700 54.840 -0.750 0.000 0.749 157 L CB -0.515 41.205 42.059 -0.565 0.000 0.901 157 L HN 0.068 nan 8.230 nan 0.000 0.433 158 V N 0.206 120.019 119.914 -0.170 0.000 2.332 158 V HA -0.238 3.882 4.120 0.000 0.000 0.248 158 V C 2.600 178.754 176.094 0.100 0.000 1.055 158 V CA 1.849 64.118 62.300 -0.051 0.000 1.038 158 V CB -1.520 30.271 31.823 -0.053 0.000 0.651 158 V HN 0.649 nan 8.190 nan 0.000 0.450 159 G N -0.490 108.361 108.800 0.085 0.000 2.418 159 G HA2 -0.207 3.753 3.960 0.000 0.000 0.217 159 G HA3 -0.207 3.753 3.960 0.000 0.000 0.217 159 G C 1.682 176.718 174.900 0.227 0.000 1.158 159 G CA 1.212 46.397 45.100 0.142 0.000 0.771 159 G HN 0.381 nan 8.290 nan 0.000 0.545 160 V N 0.964 120.983 119.914 0.174 0.000 2.295 160 V HA -0.129 3.992 4.120 0.000 0.000 0.246 160 V C 2.929 179.246 176.094 0.372 0.000 1.049 160 V CA 1.548 64.013 62.300 0.275 0.000 1.024 160 V CB -0.435 31.445 31.823 0.095 0.000 0.648 160 V HN 0.342 nan 8.190 nan 0.000 0.447 161 L N -1.457 119.872 121.223 0.177 0.000 2.056 161 L HA -0.193 4.147 4.340 0.000 0.000 0.207 161 L C 2.499 179.476 176.870 0.179 0.000 1.078 161 L CA 1.918 56.840 54.840 0.136 0.000 0.749 161 L CB -0.733 41.330 42.059 0.007 0.000 0.901 161 L HN 0.392 nan 8.230 nan 0.000 0.433 162 Y N -0.001 120.401 120.300 0.170 0.000 2.165 162 Y HA -0.376 4.174 4.550 0.000 0.000 0.286 162 Y C 2.712 178.748 175.900 0.227 0.000 1.155 162 Y CA 1.810 60.069 58.100 0.265 0.000 1.164 162 Y CB -0.529 38.136 38.460 0.341 0.000 0.978 162 Y HN 0.172 nan 8.280 nan 0.000 0.513 163 Y N 0.008 120.396 120.300 0.148 0.000 2.097 163 Y HA -0.317 4.234 4.550 0.000 0.000 0.282 163 Y C 2.597 178.421 175.900 -0.128 0.000 1.152 163 Y CA 2.428 60.530 58.100 0.004 0.000 1.136 163 Y CB -0.976 37.491 38.460 0.012 0.000 0.975 163 Y HN 0.228 nan 8.280 nan 0.000 0.498 164 H N -0.514 118.470 119.070 -0.144 0.000 2.456 164 H HA -0.052 4.504 4.556 0.000 0.000 0.296 164 H C 2.166 177.251 175.328 -0.406 0.000 1.079 164 H CA 1.121 56.998 56.048 -0.284 0.000 1.322 164 H CB -0.146 29.588 29.762 -0.046 0.000 1.388 164 H HN 0.562 nan 8.280 nan 0.000 0.538 165 A N -0.028 122.551 122.820 -0.401 0.000 1.943 165 A HA 0.044 4.364 4.320 0.000 0.000 0.213 165 A C 1.452 178.407 177.584 -1.049 0.000 1.181 165 A CA 0.669 52.221 52.037 -0.810 0.000 0.653 165 A CB -0.161 18.160 19.000 -1.133 0.000 0.833 165 A HN 0.257 nan 8.150 nan 0.000 0.451 166 F N -1.835 117.851 119.950 -0.440 0.000 2.817 166 F HA 0.360 4.887 4.527 0.000 0.000 0.333 166 F C 0.971 176.565 175.800 -0.343 0.000 1.085 166 F CA -0.073 57.680 58.000 -0.411 0.000 1.170 166 F CB 0.624 39.299 39.000 -0.541 0.000 1.066 166 F HN -0.040 nan 8.300 nan 0.000 0.564 167 L N -0.060 121.004 121.223 -0.265 0.000 2.857 167 L HA 0.284 4.624 4.340 0.000 0.000 0.249 167 L C 1.665 178.365 176.870 -0.284 0.000 1.172 167 L CA 0.144 54.881 54.840 -0.171 0.000 0.980 167 L CB 0.028 42.109 42.059 0.036 0.000 1.299 167 L HN 0.053 nan 8.230 nan 0.000 0.535 168 R N 0.463 120.715 120.500 -0.413 0.000 2.297 168 R HA 0.248 4.588 4.340 0.000 0.000 0.197 168 R C 0.708 176.927 176.300 -0.134 0.000 0.943 168 R CA 0.449 56.352 56.100 -0.327 0.000 1.038 168 R CB 0.535 30.605 30.300 -0.383 0.000 0.957 168 R HN 0.343 nan 8.270 nan 0.000 0.484 169 G N 0.000 108.739 108.800 -0.101 0.000 5.446 169 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 169 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 169 G CA 0.000 45.072 45.100 -0.047 0.000 0.502 169 G HN 0.000 nan 8.290 nan 0.000 0.925