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 1v8y_1_A DATA FIRST_RESID 11 DATA SEQUENCE RTYLYRGRIL NLALEGRYEI VEHKPAVAVI ALREGRMLFV RQMRPAVGLA DATA SEQUENCE PLEIPAGLIE PGEDPLEAAR RELAEQTGLS GDLTYLFSYF VSPGFTDEKT DATA SEQUENCE HVFLAENLKE VEXXXXXXXX IEVVWMRPEE ALERHQRGEV EFSATGLVGV DATA SEQUENCE LYYHAFLR 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 0.000 176.260 176.300 -0.066 0.000 0.893 11 R CA 0.000 56.063 56.100 -0.062 0.000 0.921 11 R CB 0.000 30.298 30.300 -0.003 0.000 0.687 12 T N -0.551 113.943 114.554 -0.100 0.000 2.829 12 T HA 0.548 4.898 4.350 0.000 0.000 0.282 12 T C -0.293 174.322 174.700 -0.141 0.000 0.990 12 T CA -0.414 61.676 62.100 -0.015 0.000 1.028 12 T CB 0.956 69.837 68.868 0.023 0.000 0.951 12 T HN 0.192 nan 8.240 nan 0.000 0.460 13 Y N 2.297 122.620 120.300 0.039 0.000 2.326 13 Y HA 0.448 4.998 4.550 0.000 0.000 0.337 13 Y C 1.007 176.943 175.900 0.061 0.000 1.023 13 Y CA -1.286 56.843 58.100 0.047 0.000 1.143 13 Y CB 1.301 39.776 38.460 0.026 0.000 1.183 13 Y HN 0.549 nan 8.280 nan 0.000 0.485 14 L N 2.775 124.108 121.223 0.182 0.000 2.515 14 L HA 0.180 4.520 4.340 0.000 0.000 0.223 14 L C -0.741 176.287 176.870 0.264 0.000 1.079 14 L CA 0.130 55.073 54.840 0.172 0.000 0.857 14 L CB 0.426 42.559 42.059 0.123 0.000 1.050 14 L HN 0.563 nan 8.230 nan 0.000 0.476 15 Y N 0.295 120.671 120.300 0.126 0.000 2.436 15 Y HA 0.422 4.972 4.550 0.000 0.000 0.327 15 Y C -1.126 174.852 175.900 0.130 0.000 1.138 15 Y CA -1.262 56.901 58.100 0.105 0.000 1.042 15 Y CB 1.205 39.712 38.460 0.079 0.000 1.302 15 Y HN -0.128 nan 8.280 nan 0.000 0.439 16 R N 4.375 124.527 120.500 -0.581 0.000 2.320 16 R HA 0.625 4.965 4.340 0.000 0.000 0.319 16 R C -0.036 175.777 176.300 -0.812 0.000 0.969 16 R CA -0.523 55.295 56.100 -0.469 0.000 0.857 16 R CB 1.508 31.652 30.300 -0.260 0.000 1.160 16 R HN 0.855 nan 8.270 nan 0.000 0.491 17 G N 0.667 109.071 108.800 -0.660 0.000 2.971 17 G HA2 0.158 4.118 3.960 0.000 0.000 0.235 17 G HA3 0.158 4.118 3.960 0.000 0.000 0.235 17 G C 0.224 175.054 174.900 -0.116 0.000 1.351 17 G CA -0.483 44.387 45.100 -0.383 0.000 1.039 17 G HN 0.487 nan 8.290 nan 0.000 0.563 18 R N -0.937 119.557 120.500 -0.010 0.000 2.057 18 R HA 0.071 4.411 4.340 0.000 0.000 0.229 18 R C 2.088 178.364 176.300 -0.040 0.000 1.136 18 R CA 1.817 57.907 56.100 -0.017 0.000 0.952 18 R CB -0.296 30.012 30.300 0.014 0.000 0.848 18 R HN 0.560 nan 8.270 nan 0.000 0.430 19 I N -1.320 119.227 120.570 -0.038 0.000 4.154 19 I HA 0.321 4.491 4.170 0.000 0.000 0.334 19 I C -1.010 174.985 176.117 -0.204 0.000 1.371 19 I CA -0.726 60.485 61.300 -0.148 0.000 1.110 19 I CB 0.722 38.620 38.000 -0.170 0.000 1.085 19 I HN 0.006 nan 8.210 nan 0.000 0.398 20 L N -1.751 119.456 121.223 -0.027 0.000 2.622 20 L HA 0.689 5.029 4.340 0.000 0.000 0.258 20 L C -2.008 174.941 176.870 0.132 0.000 0.996 20 L CA -0.721 54.157 54.840 0.062 0.000 0.858 20 L CB 1.446 43.601 42.059 0.160 0.000 1.449 20 L HN -0.097 nan 8.230 nan 0.000 0.411 21 N N 1.451 120.253 118.700 0.169 0.000 2.238 21 N HA 0.685 5.425 4.740 0.000 0.000 0.302 21 N C -1.725 173.943 175.510 0.263 0.000 1.072 21 N CA -0.349 52.827 53.050 0.211 0.000 0.792 21 N CB 2.801 41.438 38.487 0.250 0.000 1.425 21 N HN 0.806 nan 8.380 nan 0.000 0.478 22 L N 1.623 123.028 121.223 0.303 0.000 2.287 22 L HA 0.814 5.154 4.340 0.000 0.000 0.287 22 L C -0.586 176.342 176.870 0.096 0.000 1.022 22 L CA -0.471 54.496 54.840 0.211 0.000 0.814 22 L CB 0.711 42.905 42.059 0.226 0.000 1.217 22 L HN 0.691 nan 8.230 nan 0.000 0.420 23 A N 5.355 128.152 122.820 -0.037 0.000 2.485 23 A HA 0.877 5.198 4.320 0.000 0.000 0.292 23 A C -1.593 175.918 177.584 -0.121 0.000 1.147 23 A CA -0.677 51.211 52.037 -0.248 0.000 0.750 23 A CB 1.399 20.001 19.000 -0.663 0.000 1.331 23 A HN 0.663 nan 8.150 nan 0.000 0.419 24 L N 0.675 121.815 121.223 -0.139 0.000 2.376 24 L HA 0.500 4.841 4.340 0.000 0.000 0.275 24 L C -0.313 176.529 176.870 -0.046 0.000 0.987 24 L CA -0.121 54.692 54.840 -0.044 0.000 0.828 24 L CB 1.949 43.997 42.059 -0.017 0.000 1.249 24 L HN 0.877 nan 8.230 nan 0.000 0.409 25 E N 2.723 122.933 120.200 0.016 0.000 2.376 25 E HA 0.453 4.803 4.350 0.000 0.000 0.236 25 E C 0.605 177.270 176.600 0.109 0.000 0.962 25 E CA 0.292 56.708 56.400 0.026 0.000 0.768 25 E CB 0.923 30.621 29.700 -0.004 0.000 1.236 25 E HN 0.796 nan 8.360 nan 0.000 0.431 26 G N 4.239 113.083 108.800 0.073 0.000 2.595 26 G HA2 -0.394 3.567 3.960 0.000 0.000 0.297 26 G HA3 -0.394 3.567 3.960 0.000 0.000 0.297 26 G C 0.892 175.835 174.900 0.071 0.000 1.181 26 G CA 0.382 45.534 45.100 0.087 0.000 0.963 26 G HN 0.510 nan 8.290 nan 0.000 0.541 27 R N 0.753 121.301 120.500 0.080 0.000 2.265 27 R HA 0.183 4.523 4.340 0.000 0.000 0.194 27 R C 0.164 176.382 176.300 -0.137 0.000 0.931 27 R CA 0.395 56.450 56.100 -0.076 0.000 1.032 27 R CB -0.134 30.049 30.300 -0.195 0.000 0.980 27 R HN 0.521 nan 8.270 nan 0.000 0.497 28 Y N 1.839 122.134 120.300 -0.007 0.000 2.304 28 Y HA 0.224 4.775 4.550 0.000 0.000 0.328 28 Y C 0.058 175.959 175.900 0.001 0.000 1.123 28 Y CA -0.374 57.726 58.100 0.000 0.000 1.218 28 Y CB 0.860 39.320 38.460 -0.000 0.000 1.207 28 Y HN -0.084 nan 8.280 nan 0.000 0.495 29 E N 4.214 124.505 120.200 0.152 0.000 2.167 29 E HA 0.468 4.818 4.350 0.000 0.000 0.284 29 E C -0.966 175.735 176.600 0.167 0.000 1.016 29 E CA -0.240 56.227 56.400 0.112 0.000 0.817 29 E CB 1.067 30.809 29.700 0.070 0.000 1.080 29 E HN 0.484 nan 8.360 nan 0.000 0.397 30 I N 2.831 123.473 120.570 0.120 0.000 2.465 30 I HA 0.264 4.434 4.170 0.000 0.000 0.291 30 I C -0.721 175.472 176.117 0.128 0.000 1.014 30 I CA -1.141 60.229 61.300 0.117 0.000 1.093 30 I CB 1.987 40.003 38.000 0.027 0.000 1.267 30 I HN 0.219 nan 8.210 nan 0.000 0.431 31 V N 5.877 125.897 119.914 0.176 0.000 2.328 31 V HA 0.240 4.361 4.120 0.000 0.000 0.278 31 V C 0.061 176.226 176.094 0.118 0.000 1.021 31 V CA -0.646 61.768 62.300 0.191 0.000 0.838 31 V CB 1.131 33.145 31.823 0.320 0.000 0.999 31 V HN 0.683 nan 8.190 nan 0.000 0.447 32 E N 4.316 124.601 120.200 0.141 0.000 2.289 32 E HA 0.363 4.714 4.350 0.000 0.000 0.278 32 E C -0.634 176.071 176.600 0.175 0.000 1.032 32 E CA -0.253 56.229 56.400 0.137 0.000 0.854 32 E CB 1.059 30.853 29.700 0.158 0.000 1.046 32 E HN 0.610 nan 8.360 nan 0.000 0.409 33 H N 2.460 121.559 119.070 0.048 0.000 2.894 33 H HA 0.247 4.803 4.556 0.000 0.000 0.367 33 H C -0.860 174.494 175.328 0.043 0.000 1.144 33 H CA -0.753 55.324 56.048 0.047 0.000 1.180 33 H CB 1.256 31.035 29.762 0.027 0.000 1.758 33 H HN 0.366 nan 8.280 nan 0.000 0.541 34 K N 4.177 124.614 120.400 0.061 0.000 2.380 34 K HA 0.125 4.445 4.320 0.000 0.000 0.267 34 K C -2.149 174.611 176.600 0.268 0.000 0.990 34 K CA -1.247 55.112 56.287 0.120 0.000 0.946 34 K CB 0.305 32.809 32.500 0.007 0.000 0.937 34 K HN 0.421 nan 8.250 nan 0.000 0.491 35 P HA 0.094 nan 4.420 nan 0.000 0.274 35 P C -1.285 176.099 177.300 0.140 0.000 1.246 35 P CA -0.258 62.928 63.100 0.142 0.000 0.795 35 P CB 1.158 32.956 31.700 0.163 0.000 1.006 36 A N 0.894 123.777 122.820 0.105 0.000 2.486 36 A HA 0.784 5.104 4.320 0.000 0.000 0.289 36 A C -0.516 177.155 177.584 0.145 0.000 1.176 36 A CA -0.563 51.534 52.037 0.101 0.000 0.757 36 A CB 1.500 20.532 19.000 0.053 0.000 1.337 36 A HN 0.423 nan 8.150 nan 0.000 0.423 37 V N -3.580 116.414 119.914 0.132 0.000 3.040 37 V HA 1.010 5.130 4.120 0.000 0.000 0.312 37 V C -0.283 175.898 176.094 0.146 0.000 1.115 37 V CA -0.354 62.064 62.300 0.198 0.000 0.998 37 V CB 1.221 33.141 31.823 0.163 0.000 1.042 37 V HN 2.269 nan 8.190 nan 0.000 0.433 38 A N 1.800 124.736 122.820 0.194 0.000 2.520 38 A HA 0.883 5.203 4.320 0.000 0.000 0.298 38 A C -1.243 176.424 177.584 0.137 0.000 1.051 38 A CA -0.616 51.502 52.037 0.136 0.000 0.690 38 A CB 2.125 21.215 19.000 0.151 0.000 1.281 38 A HN 1.539 nan 8.150 nan 0.000 0.402 39 V N 3.017 122.965 119.914 0.058 0.000 2.444 39 V HA 0.400 4.520 4.120 0.000 0.000 0.294 39 V C -0.376 175.697 176.094 -0.036 0.000 1.022 39 V CA -0.208 62.107 62.300 0.026 0.000 0.850 39 V CB 1.381 33.195 31.823 -0.014 0.000 0.992 39 V HN 0.737 nan 8.190 nan 0.000 0.426 40 I N 4.338 124.878 120.570 -0.051 0.000 2.325 40 I HA 0.699 4.869 4.170 0.000 0.000 0.291 40 I C 0.393 176.485 176.117 -0.042 0.000 1.019 40 I CA -0.074 61.183 61.300 -0.071 0.000 1.302 40 I CB 1.409 39.360 38.000 -0.081 0.000 1.401 40 I HN 0.721 nan 8.210 nan 0.000 0.485 41 A N 7.277 130.057 122.820 -0.066 0.000 2.381 41 A HA 0.778 5.099 4.320 0.000 0.000 0.299 41 A C -1.439 176.197 177.584 0.086 0.000 1.049 41 A CA -0.444 51.601 52.037 0.014 0.000 0.715 41 A CB 1.527 20.522 19.000 -0.008 0.000 1.222 41 A HN 0.587 nan 8.150 nan 0.000 0.428 42 L N 1.835 123.157 121.223 0.166 0.000 2.365 42 L HA 0.865 5.206 4.340 0.000 0.000 0.273 42 L C -0.172 176.815 176.870 0.196 0.000 1.000 42 L CA -0.285 54.675 54.840 0.200 0.000 0.819 42 L CB 1.651 43.816 42.059 0.177 0.000 1.284 42 L HN 0.787 nan 8.230 nan 0.000 0.418 43 R N 3.475 124.060 120.500 0.142 0.000 2.508 43 R HA 0.318 4.658 4.340 0.000 0.000 0.283 43 R C -0.828 175.386 176.300 -0.143 0.000 1.120 43 R CA -0.267 55.798 56.100 -0.059 0.000 0.958 43 R CB 0.991 31.134 30.300 -0.261 0.000 1.215 43 R HN 0.817 nan 8.270 nan 0.000 0.427 44 E N 2.550 122.699 120.200 -0.085 0.000 2.440 44 E HA -0.269 4.081 4.350 0.000 0.000 0.246 44 E C 0.536 177.113 176.600 -0.038 0.000 1.165 44 E CA 0.874 57.228 56.400 -0.076 0.000 0.726 44 E CB -1.110 28.506 29.700 -0.139 0.000 1.271 44 E HN 1.164 nan 8.360 nan 0.000 0.397 45 G N -0.118 108.689 108.800 0.010 0.000 2.179 45 G HA2 -0.379 3.582 3.960 0.000 0.000 0.260 45 G HA3 -0.379 3.582 3.960 0.000 0.000 0.260 45 G C 0.232 175.124 174.900 -0.013 0.000 0.977 45 G CA 0.595 45.712 45.100 0.028 0.000 0.641 45 G HN 0.287 nan 8.290 nan 0.000 0.533 46 R N -0.304 120.210 120.500 0.024 0.000 2.474 46 R HA 0.690 5.030 4.340 0.000 0.000 0.295 46 R C 0.199 176.654 176.300 0.258 0.000 0.980 46 R CA -0.693 55.490 56.100 0.138 0.000 0.934 46 R CB 1.487 31.907 30.300 0.199 0.000 1.101 46 R HN 0.338 nan 8.270 nan 0.000 0.469 47 M N 2.759 122.437 119.600 0.130 0.000 2.367 47 M HA 0.242 4.722 4.480 0.000 0.000 0.339 47 M C -0.869 175.234 176.300 -0.329 0.000 1.177 47 M CA -0.971 54.233 55.300 -0.160 0.000 1.068 47 M CB 1.051 33.316 32.600 -0.560 0.000 1.602 47 M HN 0.427 nan 8.290 nan 0.000 0.457 48 L N 5.502 126.350 121.223 -0.625 0.000 2.334 48 L HA 0.419 4.759 4.340 0.000 0.000 0.286 48 L C -1.824 174.627 176.870 -0.698 0.000 1.108 48 L CA 0.555 54.798 54.840 -0.995 0.000 0.875 48 L CB -0.794 40.626 42.059 -1.064 0.000 1.246 48 L HN 0.560 nan 8.230 nan 0.000 0.439 49 F N 3.898 123.689 119.950 -0.265 0.000 2.450 49 F HA 0.726 5.254 4.527 0.000 0.000 0.328 49 F C 0.358 176.073 175.800 -0.142 0.000 1.068 49 F CA -0.544 57.383 58.000 -0.121 0.000 1.007 49 F CB 1.703 40.691 39.000 -0.021 0.000 1.251 49 F HN 0.284 nan 8.300 nan 0.000 0.492 50 V N -0.449 119.550 119.914 0.141 0.000 3.007 50 V HA 0.761 4.881 4.120 0.000 0.000 0.311 50 V C -0.963 175.178 176.094 0.078 0.000 1.120 50 V CA -1.083 61.249 62.300 0.054 0.000 0.980 50 V CB 2.217 34.044 31.823 0.008 0.000 1.033 50 V HN 0.818 nan 8.190 nan 0.000 0.429 51 R N 2.141 122.670 120.500 0.047 0.000 2.725 51 R HA 0.778 5.118 4.340 0.000 0.000 0.277 51 R C -1.355 174.964 176.300 0.032 0.000 0.987 51 R CA -0.667 55.457 56.100 0.040 0.000 0.901 51 R CB 2.542 32.857 30.300 0.025 0.000 1.207 51 R HN 1.043 nan 8.270 nan 0.000 0.463 52 Q N 2.113 121.933 119.800 0.033 0.000 2.472 52 Q HA 0.356 4.696 4.340 0.000 0.000 0.281 52 Q C -1.200 174.819 176.000 0.031 0.000 0.997 52 Q CA -0.953 54.868 55.803 0.030 0.000 0.828 52 Q CB 1.635 30.393 28.738 0.033 0.000 1.443 52 Q HN 0.412 nan 8.270 nan 0.000 0.390 53 M N 2.127 121.743 119.600 0.027 0.000 2.269 53 M HA 0.218 4.698 4.480 0.000 0.000 0.350 53 M C -0.357 175.963 176.300 0.034 0.000 1.429 53 M CA 0.362 55.678 55.300 0.026 0.000 1.063 53 M CB 0.174 32.787 32.600 0.022 0.000 1.841 53 M HN 0.346 nan 8.290 nan 0.000 0.455 54 R N 5.101 125.622 120.500 0.036 0.000 2.312 54 R HA 0.268 4.608 4.340 0.000 0.000 0.310 54 R C -1.823 174.502 176.300 0.040 0.000 1.064 54 R CA -1.830 54.297 56.100 0.045 0.000 0.983 54 R CB 0.527 30.859 30.300 0.053 0.000 1.139 54 R HN 0.454 nan 8.270 nan 0.000 0.536 55 P HA -0.194 nan 4.420 nan 0.000 0.217 55 P C 1.011 178.332 177.300 0.035 0.000 1.148 55 P CA 1.138 64.258 63.100 0.033 0.000 0.828 55 P CB 0.383 32.102 31.700 0.032 0.000 0.783 56 A N 0.161 123.008 122.820 0.046 0.000 1.972 56 A HA -0.102 4.218 4.320 0.000 0.000 0.219 56 A C 2.195 179.804 177.584 0.042 0.000 1.169 56 A CA 2.278 54.344 52.037 0.049 0.000 0.635 56 A CB -1.235 17.807 19.000 0.070 0.000 0.810 56 A HN 0.265 nan 8.150 nan 0.000 0.446 57 V N -5.189 114.750 119.914 0.042 0.000 3.645 57 V HA 0.560 4.680 4.120 0.000 0.000 0.275 57 V C 1.363 177.473 176.094 0.026 0.000 1.356 57 V CA 0.673 62.995 62.300 0.036 0.000 1.051 57 V CB -0.637 31.213 31.823 0.045 0.000 0.828 57 V HN 1.458 nan 8.190 nan 0.000 0.441 58 G N 1.425 110.240 108.800 0.025 0.000 2.160 58 G HA2 -0.174 3.787 3.960 0.000 0.000 0.251 58 G HA3 -0.174 3.787 3.960 0.000 0.000 0.251 58 G C -0.292 174.617 174.900 0.015 0.000 1.008 58 G CA 1.016 46.126 45.100 0.018 0.000 0.724 58 G HN 1.510 nan 8.290 nan 0.000 0.514 59 L N -5.048 116.186 121.223 0.019 0.000 2.801 59 L HA 0.986 5.326 4.340 0.000 0.000 0.264 59 L C -0.219 176.662 176.870 0.019 0.000 1.086 59 L CA -1.207 53.641 54.840 0.014 0.000 0.920 59 L CB 0.955 43.019 42.059 0.009 0.000 1.529 59 L HN 1.122 nan 8.230 nan 0.000 0.399 60 A N 1.057 123.884 122.820 0.011 0.000 2.511 60 A HA 0.837 5.157 4.320 0.000 0.000 0.340 60 A C -2.487 175.102 177.584 0.008 0.000 1.396 60 A CA -1.297 50.750 52.037 0.015 0.000 0.887 60 A CB -0.515 18.492 19.000 0.011 0.000 1.145 60 A HN 0.614 nan 8.150 nan 0.000 0.497 61 P HA 0.251 nan 4.420 nan 0.000 0.276 61 P C -0.517 176.799 177.300 0.027 0.000 1.252 61 P CA -0.475 62.637 63.100 0.019 0.000 0.802 61 P CB 0.984 32.720 31.700 0.060 0.000 1.035 62 L N 1.603 122.826 121.223 -0.000 0.000 2.315 62 L HA 0.212 4.553 4.340 0.000 0.000 0.283 62 L C 0.493 177.488 176.870 0.208 0.000 1.089 62 L CA 0.614 55.467 54.840 0.022 0.000 0.833 62 L CB -0.476 41.468 42.059 -0.193 0.000 1.170 62 L HN 0.374 nan 8.230 nan 0.000 0.442 63 E N 4.758 125.098 120.200 0.233 0.000 2.412 63 E HA 0.626 4.976 4.350 0.000 0.000 0.255 63 E C -0.982 175.797 176.600 0.298 0.000 0.933 63 E CA -0.991 55.559 56.400 0.250 0.000 0.823 63 E CB 2.083 31.875 29.700 0.154 0.000 1.352 63 E HN 0.568 nan 8.360 nan 0.000 0.406 64 I N -2.891 117.783 120.570 0.174 0.000 2.957 64 I HA 0.529 4.699 4.170 0.000 0.000 0.310 64 I C -2.676 173.454 176.117 0.022 0.000 1.063 64 I CA -3.144 58.186 61.300 0.050 0.000 1.033 64 I CB 1.603 39.591 38.000 -0.020 0.000 1.230 64 I HN 0.094 nan 8.210 nan 0.000 0.447 65 P HA 0.138 nan 4.420 nan 0.000 0.258 65 P C -0.868 176.438 177.300 0.010 0.000 1.172 65 P CA 0.550 63.634 63.100 -0.027 0.000 0.762 65 P CB 0.307 31.966 31.700 -0.069 0.000 0.764 66 A N 3.056 125.893 122.820 0.028 0.000 2.612 66 A HA 0.894 5.214 4.320 0.000 0.000 0.293 66 A C -0.500 177.112 177.584 0.047 0.000 1.075 66 A CA -0.052 52.014 52.037 0.049 0.000 0.680 66 A CB 1.815 20.861 19.000 0.076 0.000 1.279 66 A HN 0.617 nan 8.150 nan 0.000 0.411 67 G N -0.717 108.115 108.800 0.054 0.000 2.441 67 G HA2 0.553 4.513 3.960 0.000 0.000 0.294 67 G HA3 0.553 4.513 3.960 0.000 0.000 0.294 67 G C -1.492 173.447 174.900 0.066 0.000 1.393 67 G CA -0.796 44.337 45.100 0.055 0.000 0.796 67 G HN 0.871 nan 8.290 nan 0.000 0.494 68 L N 0.522 121.785 121.223 0.067 0.000 2.395 68 L HA 0.464 4.804 4.340 0.000 0.000 0.269 68 L C 0.381 177.274 176.870 0.039 0.000 1.133 68 L CA -0.655 54.229 54.840 0.073 0.000 0.812 68 L CB 1.163 43.261 42.059 0.064 0.000 1.125 68 L HN 0.319 nan 8.230 nan 0.000 0.452 69 I N 2.465 123.060 120.570 0.042 0.000 2.471 69 I HA 0.062 4.232 4.170 0.000 0.000 0.286 69 I C 0.567 176.684 176.117 0.001 0.000 1.079 69 I CA -0.282 61.025 61.300 0.012 0.000 1.398 69 I CB 0.532 38.539 38.000 0.012 0.000 1.403 69 I HN 0.561 nan 8.210 nan 0.000 0.530 70 E N 7.980 128.172 120.200 -0.014 0.000 2.349 70 E HA 0.292 4.642 4.350 0.000 0.000 0.262 70 E C -2.166 174.422 176.600 -0.021 0.000 1.088 70 E CA -1.753 54.637 56.400 -0.017 0.000 0.899 70 E CB 0.306 29.994 29.700 -0.021 0.000 1.044 70 E HN 0.328 nan 8.360 nan 0.000 0.420 71 P HA -0.008 nan 4.420 nan 0.000 0.265 71 P C 0.647 177.932 177.300 -0.025 0.000 1.193 71 P CA 0.639 63.726 63.100 -0.022 0.000 0.765 71 P CB 0.518 32.205 31.700 -0.021 0.000 0.823 72 G N 1.806 110.589 108.800 -0.027 0.000 2.225 72 G HA2 -0.218 3.743 3.960 0.000 0.000 0.254 72 G HA3 -0.218 3.743 3.960 0.000 0.000 0.254 72 G C 0.035 174.913 174.900 -0.038 0.000 0.988 72 G CA -0.114 44.968 45.100 -0.030 0.000 0.625 72 G HN 0.593 nan 8.290 nan 0.000 0.527 73 E N 1.310 121.485 120.200 -0.041 0.000 2.242 73 E HA 0.488 4.838 4.350 0.000 0.000 0.275 73 E C -0.345 176.216 176.600 -0.066 0.000 1.002 73 E CA -0.222 56.145 56.400 -0.054 0.000 0.841 73 E CB 0.910 30.578 29.700 -0.054 0.000 1.109 73 E HN 0.497 nan 8.360 nan 0.000 0.394 74 D N 1.557 121.907 120.400 -0.082 0.000 2.385 74 D HA 0.201 4.842 4.640 0.000 0.000 0.254 74 D C -2.172 174.054 176.300 -0.124 0.000 1.053 74 D CA -1.992 51.945 54.000 -0.104 0.000 0.992 74 D CB 0.646 41.387 40.800 -0.098 0.000 1.145 74 D HN -0.018 nan 8.370 nan 0.000 0.523 75 P HA -0.167 nan 4.420 nan 0.000 0.216 75 P C 1.537 178.714 177.300 -0.206 0.000 1.157 75 P CA 0.779 63.821 63.100 -0.097 0.000 0.880 75 P CB 0.062 31.684 31.700 -0.129 0.000 0.791 76 L N 0.128 121.232 121.223 -0.198 0.000 2.042 76 L HA -0.192 4.148 4.340 0.000 0.000 0.210 76 L C 1.997 178.636 176.870 -0.386 0.000 1.076 76 L CA 1.956 56.513 54.840 -0.473 0.000 0.749 76 L CB -1.204 40.770 42.059 -0.142 0.000 0.893 76 L HN -0.034 nan 8.230 nan 0.000 0.432 77 E N -0.535 119.533 120.200 -0.220 0.000 2.106 77 E HA -0.158 4.193 4.350 0.000 0.000 0.192 77 E C 2.185 178.686 176.600 -0.165 0.000 0.984 77 E CA 1.019 57.321 56.400 -0.164 0.000 0.806 77 E CB -0.346 29.289 29.700 -0.109 0.000 0.750 77 E HN 0.646 nan 8.360 nan 0.000 0.458 78 A N 1.570 124.291 122.820 -0.165 0.000 1.930 78 A HA -0.080 4.240 4.320 0.000 0.000 0.217 78 A C 2.399 179.887 177.584 -0.160 0.000 1.175 78 A CA 1.553 53.516 52.037 -0.124 0.000 0.627 78 A CB -0.607 18.345 19.000 -0.079 0.000 0.815 78 A HN 0.284 nan 8.150 nan 0.000 0.443 79 A N -0.133 122.510 122.820 -0.294 0.000 1.902 79 A HA -0.180 4.140 4.320 0.000 0.000 0.217 79 A C 2.277 179.716 177.584 -0.240 0.000 1.181 79 A CA 1.727 53.561 52.037 -0.338 0.000 0.623 79 A CB -0.540 17.976 19.000 -0.807 0.000 0.818 79 A HN 0.558 nan 8.150 nan 0.000 0.443 80 R N -0.323 120.031 120.500 -0.243 0.000 2.073 80 R HA -0.173 4.167 4.340 0.000 0.000 0.234 80 R C 2.444 178.681 176.300 -0.104 0.000 1.134 80 R CA 1.805 57.812 56.100 -0.155 0.000 0.952 80 R CB -0.366 29.852 30.300 -0.136 0.000 0.850 80 R HN 0.564 nan 8.270 nan 0.000 0.433 81 R N 0.277 120.718 120.500 -0.099 0.000 2.073 81 R HA -0.123 4.217 4.340 0.000 0.000 0.234 81 R C 2.002 178.269 176.300 -0.054 0.000 1.134 81 R CA 1.730 57.790 56.100 -0.066 0.000 0.952 81 R CB -0.106 30.158 30.300 -0.059 0.000 0.850 81 R HN 0.237 nan 8.270 nan 0.000 0.433 82 E N 0.798 120.963 120.200 -0.059 0.000 2.118 82 E HA -0.212 4.138 4.350 0.000 0.000 0.195 82 E C 1.982 178.555 176.600 -0.044 0.000 0.992 82 E CA 0.923 57.299 56.400 -0.041 0.000 0.804 82 E CB -0.322 29.359 29.700 -0.031 0.000 0.741 82 E HN 0.272 nan 8.360 nan 0.000 0.458 83 L N 0.845 122.032 121.223 -0.059 0.000 2.046 83 L HA -0.103 4.237 4.340 0.000 0.000 0.208 83 L C 2.196 179.041 176.870 -0.041 0.000 1.077 83 L CA 2.099 56.905 54.840 -0.056 0.000 0.747 83 L CB -0.691 41.330 42.059 -0.062 0.000 0.896 83 L HN 0.042 nan 8.230 nan 0.000 0.432 84 A N -0.851 121.947 122.820 -0.037 0.000 1.873 84 A HA -0.187 4.133 4.320 0.000 0.000 0.215 84 A C 2.149 179.722 177.584 -0.018 0.000 1.186 84 A CA 1.672 53.695 52.037 -0.024 0.000 0.616 84 A CB -0.602 18.382 19.000 -0.026 0.000 0.823 84 A HN 0.600 nan 8.150 nan 0.000 0.442 85 E N -0.442 119.745 120.200 -0.021 0.000 2.106 85 E HA -0.195 4.155 4.350 0.000 0.000 0.192 85 E C 2.176 178.769 176.600 -0.012 0.000 0.984 85 E CA 1.292 57.684 56.400 -0.014 0.000 0.806 85 E CB -0.155 29.537 29.700 -0.014 0.000 0.750 85 E HN 0.736 nan 8.360 nan 0.000 0.458 86 Q N -0.487 119.302 119.800 -0.019 0.000 2.302 86 Q HA -0.026 4.314 4.340 0.000 0.000 0.202 86 Q C 1.823 177.806 176.000 -0.028 0.000 0.936 86 Q CA 1.531 57.321 55.803 -0.021 0.000 0.886 86 Q CB 0.561 29.283 28.738 -0.026 0.000 0.986 86 Q HN 0.279 nan 8.270 nan 0.000 0.487 87 T N -5.429 109.106 114.554 -0.031 0.000 3.016 87 T HA 0.311 4.661 4.350 0.000 0.000 0.271 87 T C 1.215 175.920 174.700 0.008 0.000 0.968 87 T CA 0.420 62.504 62.100 -0.027 0.000 0.891 87 T CB 0.983 69.808 68.868 -0.072 0.000 1.149 87 T HN 0.302 nan 8.240 nan 0.000 0.524 88 G N 1.666 110.469 108.800 0.005 0.000 2.153 88 G HA2 -0.195 3.766 3.960 0.000 0.000 0.252 88 G HA3 -0.195 3.766 3.960 0.000 0.000 0.252 88 G C -0.151 174.763 174.900 0.024 0.000 0.994 88 G CA 0.551 45.660 45.100 0.015 0.000 0.698 88 G HN 0.681 nan 8.290 nan 0.000 0.521 89 L N -0.271 120.964 121.223 0.021 0.000 2.322 89 L HA 0.859 5.199 4.340 0.000 0.000 0.269 89 L C 0.424 177.301 176.870 0.011 0.000 1.012 89 L CA -0.772 54.088 54.840 0.033 0.000 0.815 89 L CB 2.153 44.249 42.059 0.062 0.000 1.295 89 L HN 0.194 nan 8.230 nan 0.000 0.438 90 S N -0.295 115.415 115.700 0.016 0.000 2.599 90 S HA 0.949 5.420 4.470 0.000 0.000 0.287 90 S C -0.647 173.959 174.600 0.010 0.000 1.105 90 S CA -0.053 58.148 58.200 0.001 0.000 0.899 90 S CB 2.045 65.243 63.200 -0.003 0.000 1.100 90 S HN 0.909 nan 8.310 nan 0.000 0.482 91 G N 1.226 110.025 108.800 -0.001 0.000 2.550 91 G HA2 0.410 4.370 3.960 0.000 0.000 0.293 91 G HA3 0.410 4.370 3.960 0.000 0.000 0.293 91 G C -2.241 172.660 174.900 0.002 0.000 1.402 91 G CA -0.700 44.406 45.100 0.010 0.000 0.784 91 G HN 0.593 nan 8.290 nan 0.000 0.482 92 D N 1.129 121.537 120.400 0.013 0.000 2.316 92 D HA 0.368 5.008 4.640 0.000 0.000 0.245 92 D C 0.102 176.417 176.300 0.025 0.000 1.171 92 D CA 0.274 54.283 54.000 0.015 0.000 0.856 92 D CB 1.723 42.534 40.800 0.020 0.000 1.090 92 D HN 0.170 nan 8.370 nan 0.000 0.476 93 L N 1.855 123.094 121.223 0.025 0.000 2.307 93 L HA 0.406 4.746 4.340 0.000 0.000 0.282 93 L C 0.483 177.439 176.870 0.144 0.000 1.051 93 L CA -0.382 54.500 54.840 0.070 0.000 0.804 93 L CB 1.470 43.527 42.059 -0.004 0.000 1.197 93 L HN 0.130 nan 8.230 nan 0.000 0.431 94 T N 1.086 115.746 114.554 0.176 0.000 2.841 94 T HA 0.238 4.588 4.350 0.000 0.000 0.285 94 T C -0.809 173.929 174.700 0.063 0.000 0.991 94 T CA -0.444 61.730 62.100 0.123 0.000 0.966 94 T CB 0.901 69.777 68.868 0.013 0.000 0.962 94 T HN 0.275 nan 8.240 nan 0.000 0.438 95 Y N 3.890 124.110 120.300 -0.134 0.000 2.526 95 Y HA 0.264 4.814 4.550 0.000 0.000 0.330 95 Y C 0.335 175.917 175.900 -0.530 0.000 1.156 95 Y CA -0.296 57.425 58.100 -0.630 0.000 1.419 95 Y CB 0.253 38.413 38.460 -0.501 0.000 1.250 95 Y HN 0.658 nan 8.280 nan 0.000 0.540 96 L N 5.746 126.087 121.223 -1.470 0.000 2.453 96 L HA 0.304 4.645 4.340 0.000 0.000 0.190 96 L C -0.530 175.471 176.870 -1.447 0.000 1.093 96 L CA 0.161 54.148 54.840 -1.423 0.000 0.834 96 L CB 0.058 41.011 42.059 -1.844 0.000 1.090 96 L HN 0.683 nan 8.230 nan 0.000 0.489 97 F N -2.755 116.523 119.950 -1.120 0.000 2.978 97 F HA 0.532 5.060 4.527 0.000 0.000 0.324 97 F C -0.791 174.798 175.800 -0.352 0.000 1.157 97 F CA -1.129 56.489 58.000 -0.636 0.000 0.879 97 F CB 1.015 39.848 39.000 -0.279 0.000 1.364 97 F HN -0.161 nan 8.300 nan 0.000 0.465 98 S N -0.028 115.793 115.700 0.201 0.000 2.627 98 S HA 0.914 5.385 4.470 0.000 0.000 0.283 98 S C -1.676 172.921 174.600 -0.003 0.000 1.127 98 S CA -0.664 57.535 58.200 -0.002 0.000 0.863 98 S CB 2.511 65.565 63.200 -0.244 0.000 1.121 98 S HN 1.674 nan 8.310 nan 0.000 0.479 99 Y N -1.872 118.256 120.300 -0.287 0.000 2.592 99 Y HA 0.749 5.299 4.550 0.000 0.000 0.334 99 Y C -1.971 173.724 175.900 -0.343 0.000 1.136 99 Y CA -1.912 56.031 58.100 -0.261 0.000 1.042 99 Y CB 0.458 38.839 38.460 -0.132 0.000 1.325 99 Y HN 0.588 nan 8.280 nan 0.000 0.457 100 F N 2.894 122.856 119.950 0.019 0.000 2.424 100 F HA 0.342 4.869 4.527 0.000 0.000 0.356 100 F C 1.569 177.410 175.800 0.069 0.000 1.110 100 F CA -0.393 57.569 58.000 -0.064 0.000 1.161 100 F CB 1.806 40.777 39.000 -0.048 0.000 1.115 100 F HN 0.669 nan 8.300 nan 0.000 0.507 101 V N 0.376 120.370 119.914 0.135 0.000 2.392 101 V HA -0.153 3.968 4.120 0.000 0.000 0.249 101 V C 0.744 176.928 176.094 0.149 0.000 1.059 101 V CA 1.958 64.378 62.300 0.200 0.000 1.051 101 V CB -0.298 31.556 31.823 0.051 0.000 0.658 101 V HN 0.697 nan 8.190 nan 0.000 0.455 102 S N 0.670 116.403 115.700 0.055 0.000 2.769 102 S HA 0.376 4.847 4.470 0.000 0.000 0.150 102 S C -1.750 172.810 174.600 -0.067 0.000 1.034 102 S CA -0.129 58.097 58.200 0.045 0.000 1.096 102 S CB 1.219 64.493 63.200 0.123 0.000 1.567 102 S HN 0.455 nan 8.310 nan 0.000 0.435 103 P HA 0.024 nan 4.420 nan 0.000 0.226 103 P C 1.439 178.696 177.300 -0.072 0.000 1.146 103 P CA 0.858 63.883 63.100 -0.126 0.000 0.773 103 P CB -0.264 31.347 31.700 -0.148 0.000 0.772 104 G N -0.721 108.108 108.800 0.048 0.000 2.534 104 G HA2 -0.115 3.845 3.960 0.000 0.000 0.217 104 G HA3 -0.115 3.845 3.960 0.000 0.000 0.217 104 G C 0.964 176.009 174.900 0.241 0.000 1.128 104 G CA 0.548 45.730 45.100 0.137 0.000 0.784 104 G HN 0.463 nan 8.290 nan 0.000 0.542 105 F N -1.959 118.010 119.950 0.032 0.000 2.897 105 F HA 0.425 4.952 4.527 0.000 0.000 0.377 105 F C -0.127 175.694 175.800 0.036 0.000 0.917 105 F CA 0.188 58.214 58.000 0.044 0.000 1.079 105 F CB 0.697 39.727 39.000 0.051 0.000 1.068 105 F HN -0.043 nan 8.300 nan 0.000 0.581 106 T N 0.992 115.072 114.554 -0.790 0.000 2.916 106 T HA 0.355 4.705 4.350 0.000 0.000 0.292 106 T C -0.383 174.140 174.700 -0.294 0.000 1.055 106 T CA 0.059 61.804 62.100 -0.592 0.000 1.009 106 T CB 1.568 69.895 68.868 -0.902 0.000 1.118 106 T HN 0.314 nan 8.240 nan 0.000 0.497 107 D N 1.371 121.695 120.400 -0.127 0.000 2.368 107 D HA 0.077 4.717 4.640 0.000 0.000 0.218 107 D C 0.470 176.850 176.300 0.133 0.000 1.112 107 D CA -0.254 53.737 54.000 -0.014 0.000 0.834 107 D CB -0.138 40.669 40.800 0.012 0.000 0.953 107 D HN 0.684 nan 8.370 nan 0.000 0.505 108 E N 1.337 121.542 120.200 0.009 0.000 2.493 108 E HA -0.033 4.317 4.350 0.000 0.000 0.255 108 E C -0.454 176.129 176.600 -0.029 0.000 0.999 108 E CA 0.049 56.421 56.400 -0.047 0.000 0.934 108 E CB 0.472 29.959 29.700 -0.356 0.000 0.940 108 E HN 0.063 nan 8.360 nan 0.000 0.473 109 K N 3.199 123.530 120.400 -0.115 0.000 2.292 109 K HA 0.303 4.624 4.320 0.000 0.000 0.257 109 K C -1.397 174.906 176.600 -0.494 0.000 0.940 109 K CA -0.597 55.420 56.287 -0.449 0.000 0.811 109 K CB 1.730 33.894 32.500 -0.561 0.000 1.120 109 K HN 0.395 nan 8.250 nan 0.000 0.428 110 T N 3.231 117.318 114.554 -0.779 0.000 2.779 110 T HA 0.288 4.638 4.350 0.000 0.000 0.280 110 T C -1.176 173.187 174.700 -0.561 0.000 0.987 110 T CA -0.612 61.109 62.100 -0.631 0.000 0.966 110 T CB 0.534 68.876 68.868 -0.876 0.000 0.933 110 T HN 0.508 nan 8.240 nan 0.000 0.442 111 H N 0.871 119.907 119.070 -0.057 0.000 2.519 111 H HA 0.533 5.090 4.556 0.000 0.000 0.316 111 H C -0.282 175.107 175.328 0.102 0.000 1.065 111 H CA -0.517 55.582 56.048 0.084 0.000 1.264 111 H CB 0.739 30.630 29.762 0.216 0.000 1.413 111 H HN 0.288 nan 8.280 nan 0.000 0.465 112 V N 4.911 124.813 119.914 -0.020 0.000 2.427 112 V HA 0.316 4.437 4.120 0.000 0.000 0.286 112 V C -0.401 175.375 176.094 -0.530 0.000 1.034 112 V CA -0.560 61.665 62.300 -0.125 0.000 0.893 112 V CB 0.346 32.112 31.823 -0.095 0.000 0.982 112 V HN 0.523 nan 8.190 nan 0.000 0.452 113 F N 3.742 123.563 119.950 -0.214 0.000 2.579 113 F HA 0.725 5.252 4.527 0.001 0.000 0.324 113 F C -0.266 175.375 175.800 -0.265 0.000 1.058 113 F CA -0.985 56.881 58.000 -0.224 0.000 0.944 113 F CB 1.858 40.810 39.000 -0.079 0.000 1.245 113 F HN 0.314 nan 8.300 nan 0.000 0.477 114 L N 1.982 123.170 121.223 -0.058 0.000 2.329 114 L HA 0.874 5.214 4.340 0.000 0.000 0.279 114 L C -0.820 176.064 176.870 0.024 0.000 1.014 114 L CA -0.489 54.305 54.840 -0.076 0.000 0.814 114 L CB 1.245 43.234 42.059 -0.117 0.000 1.257 114 L HN 0.664 nan 8.230 nan 0.000 0.424 115 A N 4.480 127.315 122.820 0.026 0.000 2.331 115 A HA 0.802 5.122 4.320 0.000 0.000 0.320 115 A C -0.702 176.913 177.584 0.051 0.000 1.138 115 A CA -0.500 51.558 52.037 0.034 0.000 0.790 115 A CB 0.698 19.709 19.000 0.019 0.000 1.206 115 A HN 0.803 nan 8.150 nan 0.000 0.470 116 E N 0.667 120.896 120.200 0.048 0.000 2.378 116 E HA 0.432 4.783 4.350 0.000 0.000 0.265 116 E C -0.768 175.859 176.600 0.045 0.000 0.932 116 E CA -1.162 55.270 56.400 0.053 0.000 0.795 116 E CB 1.363 31.091 29.700 0.047 0.000 1.296 116 E HN 0.763 nan 8.360 nan 0.000 0.438 117 N N 0.600 119.326 118.700 0.044 0.000 2.714 117 N HA -0.211 4.529 4.740 0.000 0.000 0.253 117 N C -1.030 174.503 175.510 0.038 0.000 1.024 117 N CA -0.315 52.755 53.050 0.034 0.000 0.726 117 N CB -1.078 37.423 38.487 0.024 0.000 0.908 117 N HN 0.174 nan 8.380 nan 0.000 0.542 118 L N 0.690 121.948 121.223 0.057 0.000 2.485 118 L HA 0.150 4.491 4.340 0.000 0.000 0.275 118 L C 0.773 177.676 176.870 0.054 0.000 1.207 118 L CA 1.162 56.045 54.840 0.072 0.000 0.855 118 L CB 0.284 42.423 42.059 0.133 0.000 1.114 118 L HN 0.132 nan 8.230 nan 0.000 0.485 119 K N 2.012 122.441 120.400 0.049 0.000 2.464 119 K HA 0.399 4.720 4.320 0.000 0.000 0.253 119 K C -0.980 175.645 176.600 0.042 0.000 0.933 119 K CA -0.822 55.487 56.287 0.037 0.000 0.801 119 K CB 2.173 34.687 32.500 0.022 0.000 1.271 119 K HN 0.414 nan 8.250 nan 0.000 0.430 120 E N 1.955 122.179 120.200 0.040 0.000 2.180 120 E HA 0.055 4.406 4.350 0.000 0.000 0.283 120 E C 0.547 177.162 176.600 0.026 0.000 1.061 120 E CA -0.303 56.122 56.400 0.042 0.000 0.861 120 E CB 0.748 30.474 29.700 0.044 0.000 1.056 120 E HN 0.496 nan 8.360 nan 0.000 0.407 121 V N 0.683 120.610 119.914 0.021 0.000 3.621 121 V HA 0.278 4.398 4.120 0.000 0.000 0.263 121 V C 0.411 176.511 176.094 0.010 0.000 1.272 121 V CA 0.153 62.460 62.300 0.012 0.000 1.080 121 V CB -0.073 31.753 31.823 0.005 0.000 0.816 121 V HN 0.431 nan 8.190 nan 0.000 0.451 132 E N 6.098 126.307 120.200 0.015 0.000 2.200 132 E HA 0.466 4.817 4.350 0.000 0.000 0.283 132 E C -1.245 175.359 176.600 0.006 0.000 1.015 132 E CA -0.531 55.879 56.400 0.016 0.000 0.819 132 E CB 1.677 31.390 29.700 0.022 0.000 1.081 132 E HN 0.367 nan 8.360 nan 0.000 0.397 133 V N 5.256 125.169 119.914 -0.001 0.000 2.461 133 V HA 0.124 4.244 4.120 0.000 0.000 0.275 133 V C -0.141 175.945 176.094 -0.012 0.000 1.047 133 V CA -0.400 61.870 62.300 -0.050 0.000 0.955 133 V CB 1.343 33.131 31.823 -0.058 0.000 0.988 133 V HN 0.510 nan 8.190 nan 0.000 0.471 134 V N 5.194 125.092 119.914 -0.027 0.000 2.320 134 V HA 0.287 4.407 4.120 0.000 0.000 0.268 134 V C -0.571 175.613 176.094 0.150 0.000 1.021 134 V CA -0.816 61.536 62.300 0.087 0.000 0.813 134 V CB 0.654 32.547 31.823 0.116 0.000 1.054 134 V HN 0.892 nan 8.190 nan 0.000 0.444 135 W N 5.304 126.681 121.300 0.129 0.000 2.356 135 W HA 0.605 5.265 4.660 0.000 0.000 0.311 135 W C 0.181 176.793 176.519 0.155 0.000 1.328 135 W CA 0.010 57.424 57.345 0.115 0.000 1.251 135 W CB 0.805 30.298 29.460 0.054 0.000 1.280 135 W HN 0.405 nan 8.180 nan 0.000 0.524 136 M N 3.592 123.490 119.600 0.497 0.000 2.413 136 M HA 0.393 4.873 4.480 0.000 0.000 0.287 136 M C -0.568 175.935 176.300 0.338 0.000 1.186 136 M CA -0.819 54.703 55.300 0.369 0.000 0.927 136 M CB 1.588 34.370 32.600 0.303 0.000 1.715 136 M HN 0.368 nan 8.290 nan 0.000 0.478 137 R N 3.875 124.485 120.500 0.183 0.000 2.522 137 R HA 0.122 4.462 4.340 0.000 0.000 0.284 137 R C -2.002 174.365 176.300 0.111 0.000 1.032 137 R CA -1.085 55.061 56.100 0.077 0.000 1.049 137 R CB 0.106 30.436 30.300 0.051 0.000 0.956 137 R HN 0.399 nan 8.270 nan 0.000 0.422 138 P HA -0.170 nan 4.420 nan 0.000 0.218 138 P C 0.303 177.757 177.300 0.257 0.000 1.148 138 P CA 1.205 64.370 63.100 0.109 0.000 0.822 138 P CB 0.317 31.817 31.700 -0.333 0.000 0.784 139 E N -0.530 119.781 120.200 0.186 0.000 2.110 139 E HA -0.178 4.173 4.350 0.000 0.000 0.193 139 E C 1.971 178.691 176.600 0.200 0.000 0.988 139 E CA 0.985 57.559 56.400 0.290 0.000 0.804 139 E CB -0.575 29.262 29.700 0.229 0.000 0.745 139 E HN 0.297 nan 8.360 nan 0.000 0.458 140 E N 0.178 120.462 120.200 0.140 0.000 2.107 140 E HA -0.059 4.292 4.350 0.000 0.000 0.191 140 E C 2.082 178.724 176.600 0.070 0.000 0.982 140 E CA 0.965 57.421 56.400 0.093 0.000 0.809 140 E CB -0.244 29.499 29.700 0.072 0.000 0.756 140 E HN 0.267 nan 8.360 nan 0.000 0.459 141 A N 1.453 124.323 122.820 0.083 0.000 1.877 141 A HA -0.168 4.153 4.320 0.000 0.000 0.216 141 A C 2.252 179.914 177.584 0.131 0.000 1.186 141 A CA 1.296 53.330 52.037 -0.006 0.000 0.620 141 A CB -0.620 18.328 19.000 -0.087 0.000 0.822 141 A HN 0.238 nan 8.150 nan 0.000 0.443 142 L N 0.123 121.522 121.223 0.293 0.000 2.046 142 L HA -0.141 4.199 4.340 0.000 0.000 0.208 142 L C 2.299 179.285 176.870 0.193 0.000 1.077 142 L CA 2.678 57.718 54.840 0.332 0.000 0.747 142 L CB -0.664 41.550 42.059 0.259 0.000 0.896 142 L HN 0.624 nan 8.230 nan 0.000 0.432 143 E N -0.616 119.660 120.200 0.126 0.000 2.051 143 E HA -0.260 4.090 4.350 0.000 0.000 0.192 143 E C 2.317 178.931 176.600 0.022 0.000 0.991 143 E CA 1.238 57.680 56.400 0.069 0.000 0.799 143 E CB -0.099 29.638 29.700 0.060 0.000 0.748 143 E HN 0.477 nan 8.360 nan 0.000 0.449 144 R N -0.397 120.101 120.500 -0.003 0.000 2.091 144 R HA -0.165 4.175 4.340 0.000 0.000 0.238 144 R C 2.668 178.913 176.300 -0.092 0.000 1.136 144 R CA 1.534 57.599 56.100 -0.058 0.000 0.959 144 R CB -0.656 29.589 30.300 -0.093 0.000 0.856 144 R HN 0.456 nan 8.270 nan 0.000 0.437 145 H N 1.258 120.203 119.070 -0.207 0.000 2.357 145 H HA -0.091 4.465 4.556 0.000 0.000 0.301 145 H C 1.692 176.961 175.328 -0.098 0.000 1.082 145 H CA 1.584 57.478 56.048 -0.257 0.000 1.342 145 H CB 0.285 29.800 29.762 -0.412 0.000 1.389 145 H HN 0.294 nan 8.280 nan 0.000 0.511 146 Q N 0.233 119.978 119.800 -0.091 0.000 2.226 146 Q HA -0.103 4.237 4.340 0.000 0.000 0.204 146 Q C 2.164 178.085 176.000 -0.132 0.000 0.975 146 Q CA 1.012 56.750 55.803 -0.108 0.000 0.866 146 Q CB 0.041 28.781 28.738 0.003 0.000 0.915 146 Q HN 0.434 nan 8.270 nan 0.000 0.440 147 R N -0.568 119.866 120.500 -0.110 0.000 2.313 147 R HA 0.063 4.404 4.340 0.000 0.000 0.199 147 R C 0.977 177.206 176.300 -0.119 0.000 0.958 147 R CA 0.517 56.562 56.100 -0.091 0.000 1.047 147 R CB 0.307 30.571 30.300 -0.060 0.000 0.955 147 R HN 0.352 nan 8.270 nan 0.000 0.481 148 G N 1.267 109.954 108.800 -0.188 0.000 2.143 148 G HA2 -0.304 3.656 3.960 0.000 0.000 0.248 148 G HA3 -0.304 3.656 3.960 0.000 0.000 0.248 148 G C 0.690 175.510 174.900 -0.133 0.000 0.991 148 G CA 0.502 45.491 45.100 -0.185 0.000 0.689 148 G HN 0.404 nan 8.290 nan 0.000 0.522 149 E N -0.620 119.506 120.200 -0.124 0.000 2.299 149 E HA 0.253 4.603 4.350 0.000 0.000 0.193 149 E C 0.695 177.231 176.600 -0.108 0.000 0.998 149 E CA 1.169 57.511 56.400 -0.096 0.000 0.851 149 E CB 0.303 29.954 29.700 -0.081 0.000 0.795 149 E HN 0.731 nan 8.360 nan 0.000 0.492 150 V N 0.891 120.719 119.914 -0.142 0.000 3.087 150 V HA 0.256 4.376 4.120 0.000 0.000 0.306 150 V C -1.476 174.533 176.094 -0.141 0.000 1.187 150 V CA -0.781 61.421 62.300 -0.163 0.000 0.999 150 V CB 2.218 33.896 31.823 -0.242 0.000 1.049 150 V HN -0.046 nan 8.190 nan 0.000 0.431 151 E N 2.973 123.103 120.200 -0.117 0.000 2.232 151 E HA 0.529 4.879 4.350 0.000 0.000 0.265 151 E C -1.374 175.122 176.600 -0.173 0.000 1.001 151 E CA -0.244 56.137 56.400 -0.032 0.000 0.870 151 E CB 2.029 31.744 29.700 0.026 0.000 1.175 151 E HN 0.551 nan 8.360 nan 0.000 0.407 152 F N 0.298 120.215 119.950 -0.054 0.000 2.492 152 F HA 0.249 4.776 4.527 0.000 0.000 0.327 152 F C 0.953 176.732 175.800 -0.035 0.000 1.079 152 F CA -0.775 57.156 58.000 -0.115 0.000 0.967 152 F CB 1.752 40.591 39.000 -0.268 0.000 1.169 152 F HN 0.316 nan 8.300 nan 0.000 0.472 153 S N 1.291 117.141 115.700 0.249 0.000 2.713 153 S HA 0.614 5.084 4.470 0.000 0.000 0.283 153 S C 0.772 175.439 174.600 0.112 0.000 1.161 153 S CA -0.287 58.008 58.200 0.157 0.000 0.999 153 S CB 1.572 64.862 63.200 0.149 0.000 1.039 153 S HN 0.801 nan 8.310 nan 0.000 0.548 154 A N 1.298 124.171 122.820 0.089 0.000 1.908 154 A HA -0.076 4.245 4.320 0.000 0.000 0.218 154 A C 2.387 179.975 177.584 0.006 0.000 1.181 154 A CA 2.390 54.437 52.037 0.016 0.000 0.627 154 A CB -2.083 16.961 19.000 0.074 0.000 0.818 154 A HN 1.194 nan 8.150 nan 0.000 0.445 155 T N -2.675 111.954 114.554 0.125 0.000 2.788 155 T HA 0.014 4.364 4.350 0.000 0.000 0.268 155 T C 1.900 176.662 174.700 0.105 0.000 1.044 155 T CA 1.655 63.842 62.100 0.145 0.000 1.139 155 T CB -0.944 68.028 68.868 0.174 0.000 0.867 155 T HN 0.428 nan 8.240 nan 0.000 0.454 156 G N 1.441 110.322 108.800 0.135 0.000 2.402 156 G HA2 -0.056 3.904 3.960 0.000 0.000 0.216 156 G HA3 -0.056 3.904 3.960 0.000 0.000 0.216 156 G C 1.463 176.295 174.900 -0.115 0.000 1.162 156 G CA 0.889 46.118 45.100 0.216 0.000 0.777 156 G HN 0.474 nan 8.290 nan 0.000 0.539 157 L N 0.805 121.775 121.223 -0.422 0.000 2.056 157 L HA 0.041 4.381 4.340 0.000 0.000 0.207 157 L C 2.885 179.578 176.870 -0.295 0.000 1.078 157 L CA 1.330 55.746 54.840 -0.707 0.000 0.749 157 L CB -0.538 41.175 42.059 -0.577 0.000 0.901 157 L HN 0.072 nan 8.230 nan 0.000 0.433 158 V N 0.162 119.981 119.914 -0.160 0.000 2.332 158 V HA -0.236 3.885 4.120 0.000 0.000 0.248 158 V C 2.598 178.757 176.094 0.110 0.000 1.055 158 V CA 1.839 64.108 62.300 -0.051 0.000 1.038 158 V CB -1.519 30.266 31.823 -0.063 0.000 0.651 158 V HN 0.647 nan 8.190 nan 0.000 0.450 159 G N -0.447 108.417 108.800 0.107 0.000 2.421 159 G HA2 -0.212 3.749 3.960 0.000 0.000 0.216 159 G HA3 -0.212 3.749 3.960 0.000 0.000 0.216 159 G C 1.690 176.738 174.900 0.245 0.000 1.171 159 G CA 1.213 46.413 45.100 0.166 0.000 0.775 159 G HN 0.374 nan 8.290 nan 0.000 0.543 160 V N 0.985 121.016 119.914 0.196 0.000 2.295 160 V HA -0.143 3.977 4.120 0.000 0.000 0.246 160 V C 2.932 179.249 176.094 0.373 0.000 1.049 160 V CA 1.608 64.082 62.300 0.291 0.000 1.024 160 V CB -0.431 31.456 31.823 0.107 0.000 0.648 160 V HN 0.346 nan 8.190 nan 0.000 0.447 161 L N -1.548 119.778 121.223 0.171 0.000 2.093 161 L HA -0.180 4.160 4.340 0.000 0.000 0.208 161 L C 2.484 179.458 176.870 0.173 0.000 1.085 161 L CA 1.807 56.724 54.840 0.127 0.000 0.755 161 L CB -0.708 41.346 42.059 -0.008 0.000 0.904 161 L HN 0.388 nan 8.230 nan 0.000 0.435 162 Y N -0.049 120.354 120.300 0.172 0.000 2.181 162 Y HA -0.367 4.183 4.550 0.001 0.000 0.288 162 Y C 2.698 178.736 175.900 0.230 0.000 1.146 162 Y CA 1.718 59.978 58.100 0.268 0.000 1.164 162 Y CB -0.484 38.187 38.460 0.352 0.000 0.982 162 Y HN 0.169 nan 8.280 nan 0.000 0.515 163 Y N 0.080 120.472 120.300 0.153 0.000 2.097 163 Y HA -0.323 4.227 4.550 0.001 0.000 0.282 163 Y C 2.628 178.453 175.900 -0.124 0.000 1.152 163 Y CA 2.449 60.556 58.100 0.012 0.000 1.136 163 Y CB -1.027 37.446 38.460 0.020 0.000 0.975 163 Y HN 0.224 nan 8.280 nan 0.000 0.498 164 H N -0.462 118.507 119.070 -0.168 0.000 2.421 164 H HA -0.090 4.466 4.556 0.000 0.000 0.298 164 H C 2.216 177.296 175.328 -0.413 0.000 1.087 164 H CA 1.205 57.072 56.048 -0.302 0.000 1.330 164 H CB -0.254 29.472 29.762 -0.060 0.000 1.388 164 H HN 0.558 nan 8.280 nan 0.000 0.526 165 A N 0.099 122.681 122.820 -0.397 0.000 1.903 165 A HA 0.005 4.325 4.320 0.000 0.000 0.213 165 A C 1.536 178.497 177.584 -1.038 0.000 1.185 165 A CA 0.873 52.427 52.037 -0.805 0.000 0.628 165 A CB -0.259 18.066 19.000 -1.125 0.000 0.830 165 A HN 0.274 nan 8.150 nan 0.000 0.446 166 F N -1.907 117.775 119.950 -0.446 0.000 2.817 166 F HA 0.356 4.884 4.527 0.000 0.000 0.333 166 F C 0.974 176.570 175.800 -0.339 0.000 1.085 166 F CA -0.096 57.656 58.000 -0.413 0.000 1.170 166 F CB 0.607 39.279 39.000 -0.546 0.000 1.066 166 F HN -0.044 nan 8.300 nan 0.000 0.564 167 L N 0.062 121.129 121.223 -0.260 0.000 2.769 167 L HA 0.327 4.667 4.340 0.000 0.000 0.240 167 L C 0.723 177.430 176.870 -0.272 0.000 1.163 167 L CA 0.091 54.833 54.840 -0.165 0.000 0.962 167 L CB -0.026 42.057 42.059 0.039 0.000 1.258 167 L HN -0.021 nan 8.230 nan 0.000 0.513 168 R N 0.000 120.271 120.500 -0.382 0.000 2.786 168 R HA 0.000 4.340 4.340 0.000 0.000 0.208 168 R CA 0.000 55.919 56.100 -0.301 0.000 0.921 168 R CB 0.000 30.066 30.300 -0.390 0.000 0.687 168 R HN 0.000 nan 8.270 nan 0.000 0.535