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 1yar_1_B DATA FIRST_RESID 13 DATA SEQUENCE TVFSPDGRLF QVEYAREAVK KGSTALGMKF ANGVLLISDK KVRSRLIEQN DATA SEQUENCE SIEKIQLIDD YVAAVTSGLV ADARVLVDFA RISAQQEKVT YGSLVNIENL DATA SEQUENCE VKRVADQMQQ YTQYGGVRPY GVSLIFAGID QIGPRLFDCD PAGTINEYKA DATA SEQUENCE TAIGSGKDAV VSFLEREYKE NLPEKEAVTL GIKALKSSLE EGEELKAPEI DATA SEQUENCE ASITVGNKYR IYDQEEVKKF L 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 13 T HA 0.000 nan 4.350 nan 0.000 0.228 13 T C 0.000 174.594 174.700 -0.177 0.000 1.109 13 T CA 0.000 62.028 62.100 -0.120 0.000 1.349 13 T CB 0.000 68.794 68.868 -0.123 0.000 0.612 14 V N -0.405 119.410 119.914 -0.164 0.000 3.126 14 V HA 0.933 5.053 4.120 -0.000 0.000 0.314 14 V C -0.824 175.154 176.094 -0.193 0.000 1.138 14 V CA -1.389 60.810 62.300 -0.168 0.000 1.034 14 V CB 1.508 33.314 31.823 -0.029 0.000 1.075 14 V HN 0.513 nan 8.190 nan 0.000 0.442 15 F N 2.140 122.080 119.950 -0.017 0.000 2.412 15 F HA 0.606 5.133 4.527 -0.000 0.000 0.348 15 F C 1.328 177.142 175.800 0.024 0.000 1.102 15 F CA 0.549 58.539 58.000 -0.017 0.000 1.196 15 F CB 1.492 40.477 39.000 -0.026 0.000 1.144 15 F HN 0.867 nan 8.300 nan 0.000 0.541 16 S N 2.906 118.751 115.700 0.241 0.000 2.624 16 S HA 0.280 4.750 4.470 -0.000 0.000 0.263 16 S C -1.845 172.863 174.600 0.180 0.000 1.287 16 S CA -1.045 57.298 58.200 0.238 0.000 0.990 16 S CB 1.040 64.463 63.200 0.372 0.000 0.950 16 S HN 0.412 nan 8.310 nan 0.000 0.561 17 P HA -0.057 nan 4.420 nan 0.000 0.217 17 P C 0.289 177.628 177.300 0.065 0.000 1.148 17 P CA 1.180 64.330 63.100 0.083 0.000 0.828 17 P CB -0.051 31.691 31.700 0.070 0.000 0.783 18 D N -2.211 118.243 120.400 0.091 0.000 2.340 18 D HA 0.165 4.805 4.640 -0.000 0.000 0.220 18 D C 1.374 177.699 176.300 0.041 0.000 1.039 18 D CA 0.772 54.807 54.000 0.059 0.000 0.866 18 D CB -0.453 40.392 40.800 0.075 0.000 0.913 18 D HN 0.105 nan 8.370 nan 0.000 0.523 19 G N 1.098 109.945 108.800 0.078 0.000 2.132 19 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.228 19 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.228 19 G C 0.274 175.305 174.900 0.218 0.000 1.000 19 G CA -0.364 44.812 45.100 0.126 0.000 0.693 19 G HN 0.288 nan 8.290 nan 0.000 0.515 20 R N -0.815 119.713 120.500 0.047 0.000 2.536 20 R HA 0.703 5.043 4.340 -0.000 0.000 0.279 20 R C 0.270 176.386 176.300 -0.306 0.000 1.001 20 R CA -0.762 55.199 56.100 -0.232 0.000 1.027 20 R CB 1.008 30.931 30.300 -0.628 0.000 1.096 20 R HN 0.172 nan 8.270 nan 0.000 0.502 21 L N 3.374 124.353 121.223 -0.407 0.000 2.321 21 L HA 0.259 4.599 4.340 -0.000 0.000 0.272 21 L C 0.283 176.905 176.870 -0.415 0.000 1.050 21 L CA -0.290 54.316 54.840 -0.389 0.000 0.893 21 L CB 0.388 42.227 42.059 -0.365 0.000 1.272 21 L HN 0.669 nan 8.230 nan 0.000 0.435 22 F N 0.254 120.022 119.950 -0.304 0.000 2.216 22 F HA -0.170 4.357 4.527 0.000 0.000 0.300 22 F C 2.459 177.775 175.800 -0.807 0.000 1.085 22 F CA 1.106 58.766 58.000 -0.567 0.000 1.326 22 F CB -0.028 38.607 39.000 -0.607 0.000 1.027 22 F HN 0.539 nan 8.300 nan 0.000 0.497 23 Q N 0.076 119.690 119.800 -0.310 0.000 2.124 23 Q HA -0.137 4.203 4.340 -0.000 0.000 0.202 23 Q C 2.593 178.537 176.000 -0.093 0.000 0.977 23 Q CA 1.330 57.034 55.803 -0.166 0.000 0.850 23 Q CB -0.772 27.935 28.738 -0.051 0.000 0.901 23 Q HN 0.301 nan 8.270 nan 0.000 0.429 24 V N 1.128 120.966 119.914 -0.127 0.000 2.358 24 V HA -0.221 3.899 4.120 -0.000 0.000 0.246 24 V C 2.099 178.167 176.094 -0.043 0.000 1.047 24 V CA 1.714 63.973 62.300 -0.068 0.000 1.035 24 V CB -0.495 31.272 31.823 -0.094 0.000 0.658 24 V HN 0.378 nan 8.190 nan 0.000 0.452 25 E N -0.726 119.407 120.200 -0.112 0.000 2.110 25 E HA -0.219 4.131 4.350 -0.000 0.000 0.193 25 E C 2.146 178.851 176.600 0.176 0.000 0.988 25 E CA 1.697 58.089 56.400 -0.013 0.000 0.804 25 E CB -0.263 29.398 29.700 -0.065 0.000 0.745 25 E HN 0.749 nan 8.360 nan 0.000 0.458 26 Y N 0.432 120.785 120.300 0.087 0.000 2.242 26 Y HA -0.156 4.394 4.550 -0.000 0.000 0.291 26 Y C 2.634 178.563 175.900 0.048 0.000 1.137 26 Y CA -0.006 58.139 58.100 0.074 0.000 1.181 26 Y CB -0.121 38.385 38.460 0.076 0.000 0.989 26 Y HN 0.089 nan 8.280 nan 0.000 0.527 27 A N 0.932 123.866 122.820 0.190 0.000 1.908 27 A HA -0.227 4.093 4.320 -0.000 0.000 0.218 27 A C 2.143 179.787 177.584 0.099 0.000 1.181 27 A CA 1.539 53.647 52.037 0.119 0.000 0.627 27 A CB -0.620 18.432 19.000 0.087 0.000 0.818 27 A HN 0.390 nan 8.150 nan 0.000 0.445 28 R N -0.487 120.070 120.500 0.094 0.000 2.127 28 R HA -0.127 4.213 4.340 -0.000 0.000 0.238 28 R C 1.912 178.258 176.300 0.076 0.000 1.134 28 R CA 1.314 57.459 56.100 0.075 0.000 0.975 28 R CB -0.259 30.081 30.300 0.066 0.000 0.865 28 R HN 0.540 nan 8.270 nan 0.000 0.447 29 E N 0.510 120.772 120.200 0.102 0.000 2.110 29 E HA -0.156 4.194 4.350 -0.000 0.000 0.193 29 E C 1.974 178.604 176.600 0.050 0.000 0.988 29 E CA 1.222 57.668 56.400 0.077 0.000 0.804 29 E CB -0.191 29.558 29.700 0.082 0.000 0.745 29 E HN 0.341 nan 8.360 nan 0.000 0.458 30 A N 1.158 124.011 122.820 0.055 0.000 1.902 30 A HA -0.147 4.173 4.320 -0.000 0.000 0.217 30 A C 2.632 180.233 177.584 0.029 0.000 1.181 30 A CA 1.481 53.541 52.037 0.038 0.000 0.623 30 A CB -0.735 18.292 19.000 0.045 0.000 0.818 30 A HN 0.140 nan 8.150 nan 0.000 0.443 31 V N 0.296 120.231 119.914 0.034 0.000 2.392 31 V HA -0.284 3.836 4.120 -0.000 0.000 0.249 31 V C 2.293 178.394 176.094 0.013 0.000 1.059 31 V CA 2.340 64.653 62.300 0.022 0.000 1.051 31 V CB -0.682 31.157 31.823 0.026 0.000 0.658 31 V HN 0.556 nan 8.190 nan 0.000 0.455 32 K N -0.222 120.189 120.400 0.019 0.000 2.442 32 K HA -0.104 4.216 4.320 -0.000 0.000 0.198 32 K C 1.914 178.516 176.600 0.005 0.000 1.042 32 K CA 0.774 57.068 56.287 0.012 0.000 0.958 32 K CB -0.100 32.412 32.500 0.020 0.000 0.766 32 K HN 0.450 nan 8.250 nan 0.000 0.474 33 K N 0.395 120.798 120.400 0.005 0.000 2.400 33 K HA 0.034 4.354 4.320 -0.000 0.000 0.194 33 K C 1.010 177.606 176.600 -0.006 0.000 1.033 33 K CA -0.021 56.265 56.287 -0.000 0.000 1.021 33 K CB 0.532 33.033 32.500 0.002 0.000 0.808 33 K HN 0.093 nan 8.250 nan 0.000 0.505 34 G N 0.517 109.312 108.800 -0.008 0.000 2.572 34 G HA2 0.076 4.036 3.960 -0.000 0.000 0.261 34 G HA3 0.076 4.036 3.960 -0.000 0.000 0.261 34 G C -0.389 174.498 174.900 -0.023 0.000 1.197 34 G CA -0.495 44.595 45.100 -0.016 0.000 0.870 34 G HN -0.006 nan 8.290 nan 0.000 0.548 35 S N -0.484 115.199 115.700 -0.028 0.000 2.572 35 S HA 0.240 4.710 4.470 -0.000 0.000 0.279 35 S C 0.838 175.412 174.600 -0.043 0.000 1.341 35 S CA -0.136 58.043 58.200 -0.034 0.000 1.043 35 S CB 0.447 63.625 63.200 -0.036 0.000 0.887 35 S HN 0.627 nan 8.310 nan 0.000 0.516 36 T N 3.471 117.997 114.554 -0.046 0.000 2.888 36 T HA 0.489 4.839 4.350 -0.000 0.000 0.301 36 T C 0.094 174.754 174.700 -0.067 0.000 1.001 36 T CA -0.217 61.849 62.100 -0.056 0.000 1.147 36 T CB 0.593 69.427 68.868 -0.057 0.000 0.931 36 T HN 0.701 nan 8.240 nan 0.000 0.541 37 A N 2.916 125.691 122.820 -0.075 0.000 2.498 37 A HA 0.859 5.179 4.320 -0.000 0.000 0.298 37 A C -1.153 176.376 177.584 -0.093 0.000 1.075 37 A CA -0.973 51.014 52.037 -0.085 0.000 0.714 37 A CB 1.228 20.177 19.000 -0.086 0.000 1.299 37 A HN 0.823 nan 8.150 nan 0.000 0.407 38 L N -1.239 119.927 121.223 -0.095 0.000 2.409 38 L HA 1.053 5.393 4.340 -0.000 0.000 0.255 38 L C -0.163 176.660 176.870 -0.079 0.000 1.027 38 L CA -0.334 54.447 54.840 -0.098 0.000 0.834 38 L CB 1.641 43.642 42.059 -0.095 0.000 1.426 38 L HN 1.144 nan 8.230 nan 0.000 0.411 39 G N 1.229 109.983 108.800 -0.078 0.000 2.620 39 G HA2 0.760 4.720 3.960 -0.000 0.000 0.301 39 G HA3 0.760 4.720 3.960 -0.000 0.000 0.301 39 G C -1.338 173.549 174.900 -0.021 0.000 1.347 39 G CA -0.590 44.493 45.100 -0.027 0.000 0.971 39 G HN 1.170 nan 8.290 nan 0.000 0.488 40 M N 0.465 120.100 119.600 0.059 0.000 2.465 40 M HA 0.604 5.084 4.480 -0.000 0.000 0.284 40 M C -1.550 174.878 176.300 0.213 0.000 1.212 40 M CA -0.963 54.395 55.300 0.097 0.000 0.910 40 M CB 2.417 35.114 32.600 0.162 0.000 1.725 40 M HN 0.276 nan 8.290 nan 0.000 0.477 41 K N 2.810 123.323 120.400 0.188 0.000 2.185 41 K HA 0.661 4.981 4.320 -0.000 0.000 0.271 41 K C -1.057 175.734 176.600 0.319 0.000 1.013 41 K CA -0.211 56.169 56.287 0.155 0.000 0.943 41 K CB 1.012 33.552 32.500 0.066 0.000 0.998 41 K HN 0.638 nan 8.250 nan 0.000 0.468 42 F N -1.494 118.519 119.950 0.105 0.000 2.849 42 F HA 0.622 5.149 4.527 -0.000 0.000 0.341 42 F C -0.753 175.072 175.800 0.042 0.000 1.185 42 F CA -1.683 56.359 58.000 0.071 0.000 1.007 42 F CB 0.305 39.339 39.000 0.056 0.000 1.454 42 F HN 0.428 nan 8.300 nan 0.000 0.518 43 A N 1.448 124.413 122.820 0.241 0.000 2.540 43 A HA 0.155 4.475 4.320 -0.000 0.000 0.264 43 A C 0.321 177.856 177.584 -0.082 0.000 1.080 43 A CA 0.691 52.782 52.037 0.089 0.000 0.776 43 A CB -2.037 17.062 19.000 0.165 0.000 1.011 43 A HN 0.961 nan 8.150 nan 0.000 0.514 44 N N 0.183 118.791 118.700 -0.152 0.000 2.714 44 N HA -0.199 4.541 4.740 -0.000 0.000 0.250 44 N C 0.343 175.634 175.510 -0.365 0.000 1.117 44 N CA 1.118 54.060 53.050 -0.181 0.000 0.719 44 N CB -0.921 37.525 38.487 -0.069 0.000 1.081 44 N HN 1.245 nan 8.380 nan 0.000 0.557 45 G N -1.666 106.676 108.800 -0.764 0.000 2.606 45 G HA2 0.703 4.663 3.960 -0.000 0.000 0.300 45 G HA3 0.703 4.663 3.960 -0.000 0.000 0.300 45 G C -1.779 172.497 174.900 -1.040 0.000 1.360 45 G CA -0.081 44.377 45.100 -1.070 0.000 0.783 45 G HN 0.366 nan 8.290 nan 0.000 0.484 46 V N -0.373 119.198 119.914 -0.571 0.000 3.048 46 V HA 0.798 4.918 4.120 -0.000 0.000 0.303 46 V C -1.571 174.676 176.094 0.256 0.000 1.214 46 V CA -0.605 61.647 62.300 -0.081 0.000 0.984 46 V CB 1.900 33.709 31.823 -0.023 0.000 1.054 46 V HN 1.427 nan 8.190 nan 0.000 0.430 47 L N 4.321 125.748 121.223 0.340 0.000 2.350 47 L HA 0.865 5.205 4.340 -0.000 0.000 0.260 47 L C -1.471 175.482 176.870 0.137 0.000 1.015 47 L CA -0.682 54.310 54.840 0.254 0.000 0.821 47 L CB 2.025 44.182 42.059 0.164 0.000 1.370 47 L HN 0.548 nan 8.230 nan 0.000 0.416 48 L N 2.165 123.438 121.223 0.083 0.000 2.362 48 L HA 0.686 5.026 4.340 -0.000 0.000 0.271 48 L C -0.902 175.916 176.870 -0.086 0.000 1.002 48 L CA -0.524 54.318 54.840 0.003 0.000 0.818 48 L CB 2.232 44.298 42.059 0.011 0.000 1.298 48 L HN 0.593 nan 8.230 nan 0.000 0.420 49 I N 1.321 121.827 120.570 -0.106 0.000 2.533 49 I HA 0.377 4.547 4.170 -0.000 0.000 0.290 49 I C -0.541 175.509 176.117 -0.112 0.000 1.056 49 I CA -0.329 60.885 61.300 -0.142 0.000 1.057 49 I CB 2.271 40.169 38.000 -0.169 0.000 1.240 49 I HN 0.455 nan 8.210 nan 0.000 0.423 50 S N 3.888 119.524 115.700 -0.105 0.000 2.561 50 S HA 0.329 4.799 4.470 -0.000 0.000 0.303 50 S C -0.919 173.635 174.600 -0.077 0.000 1.110 50 S CA -0.621 57.527 58.200 -0.087 0.000 1.034 50 S CB 1.282 64.434 63.200 -0.081 0.000 1.010 50 S HN 0.622 nan 8.310 nan 0.000 0.482 51 D N 2.878 123.235 120.400 -0.071 0.000 2.357 51 D HA 0.383 5.023 4.640 -0.000 0.000 0.242 51 D C -0.586 175.685 176.300 -0.048 0.000 1.153 51 D CA 0.207 54.172 54.000 -0.058 0.000 0.918 51 D CB 0.649 41.414 40.800 -0.057 0.000 1.181 51 D HN 0.574 nan 8.370 nan 0.000 0.435 52 K N 1.218 121.595 120.400 -0.039 0.000 2.422 52 K HA 0.429 4.749 4.320 -0.000 0.000 0.251 52 K C -0.776 175.809 176.600 -0.026 0.000 0.933 52 K CA -0.956 55.311 56.287 -0.032 0.000 0.798 52 K CB 1.861 34.344 32.500 -0.028 0.000 1.238 52 K HN 0.075 nan 8.250 nan 0.000 0.428 53 K N 1.683 122.069 120.400 -0.023 0.000 2.292 53 K HA 0.210 4.530 4.320 -0.000 0.000 0.290 53 K C -0.799 175.792 176.600 -0.016 0.000 1.083 53 K CA -0.447 55.829 56.287 -0.018 0.000 0.918 53 K CB 0.747 33.237 32.500 -0.017 0.000 1.089 53 K HN 0.215 nan 8.250 nan 0.000 0.473 54 V N 4.179 124.085 119.914 -0.014 0.000 2.334 54 V HA 0.275 4.395 4.120 -0.000 0.000 0.281 54 V C -0.261 175.828 176.094 -0.009 0.000 1.016 54 V CA -0.705 61.589 62.300 -0.011 0.000 0.832 54 V CB 1.038 32.855 31.823 -0.009 0.000 0.999 54 V HN 0.543 nan 8.190 nan 0.000 0.439 55 R N 3.690 124.185 120.500 -0.008 0.000 2.585 55 R HA 0.661 5.001 4.340 -0.000 0.000 0.278 55 R C -0.779 175.518 176.300 -0.005 0.000 1.663 55 R CA -0.225 55.871 56.100 -0.007 0.000 1.592 55 R CB 0.531 30.827 30.300 -0.007 0.000 1.200 55 R HN 0.778 nan 8.270 nan 0.000 0.611 56 S N 1.680 117.377 115.700 -0.005 0.000 3.002 56 S HA 0.004 4.474 4.470 -0.000 0.000 0.258 56 S C 0.356 174.954 174.600 -0.003 0.000 0.646 56 S CA -0.160 58.038 58.200 -0.004 0.000 0.732 56 S CB -0.010 63.188 63.200 -0.004 0.000 0.923 56 S HN 0.722 nan 8.310 nan 0.000 0.605 57 R N 4.071 124.569 120.500 -0.002 0.000 2.341 57 R HA 0.086 4.426 4.340 -0.000 0.000 0.213 57 R C 1.233 177.532 176.300 -0.002 0.000 1.082 57 R CA 1.443 57.542 56.100 -0.002 0.000 1.017 57 R CB -0.520 29.779 30.300 -0.001 0.000 0.860 57 R HN 0.620 nan 8.270 nan 0.000 0.473 58 L N 0.647 121.868 121.223 -0.002 0.000 2.418 58 L HA 0.185 4.525 4.340 -0.000 0.000 0.218 58 L C 0.968 177.837 176.870 -0.002 0.000 1.125 58 L CA -0.097 54.742 54.840 -0.002 0.000 0.835 58 L CB -0.127 41.931 42.059 -0.002 0.000 0.953 58 L HN 0.139 nan 8.230 nan 0.000 0.454 59 I N 1.010 121.579 120.570 -0.003 0.000 2.634 59 I HA -0.003 4.167 4.170 -0.000 0.000 0.284 59 I C 0.714 176.830 176.117 -0.003 0.000 1.124 59 I CA 0.114 61.412 61.300 -0.003 0.000 1.417 59 I CB 0.704 38.702 38.000 -0.004 0.000 1.396 59 I HN 0.086 nan 8.210 nan 0.000 0.571 60 E N 6.072 126.271 120.200 -0.003 0.000 2.265 60 E HA -0.030 4.320 4.350 -0.000 0.000 0.272 60 E C 1.001 177.599 176.600 -0.003 0.000 1.067 60 E CA -0.069 56.329 56.400 -0.002 0.000 0.900 60 E CB 0.913 30.612 29.700 -0.002 0.000 1.017 60 E HN 0.529 nan 8.360 nan 0.000 0.431 61 Q N 3.989 123.788 119.800 -0.002 0.000 2.124 61 Q HA -0.194 4.146 4.340 -0.000 0.000 0.202 61 Q C 0.788 176.786 176.000 -0.002 0.000 0.977 61 Q CA 1.557 57.359 55.803 -0.002 0.000 0.850 61 Q CB -0.073 28.665 28.738 0.001 0.000 0.901 61 Q HN 0.331 nan 8.270 nan 0.000 0.429 62 N N 0.149 118.848 118.700 -0.001 0.000 2.521 62 N HA 0.026 4.766 4.740 -0.000 0.000 0.188 62 N C -0.055 175.453 175.510 -0.004 0.000 1.146 62 N CA 0.319 53.369 53.050 -0.000 0.000 0.893 62 N CB 0.482 38.970 38.487 0.002 0.000 0.975 62 N HN 0.058 nan 8.380 nan 0.000 0.451 63 S N 0.166 115.862 115.700 -0.006 0.000 2.689 63 S HA 0.522 4.992 4.470 -0.000 0.000 0.306 63 S C 0.066 174.659 174.600 -0.012 0.000 1.104 63 S CA -0.673 57.522 58.200 -0.008 0.000 0.973 63 S CB 0.578 63.774 63.200 -0.006 0.000 1.121 63 S HN 0.124 nan 8.310 nan 0.000 0.523 64 I N 1.574 122.136 120.570 -0.013 0.000 6.945 64 I HA -0.143 4.027 4.170 -0.000 0.000 0.126 64 I C 0.021 176.124 176.117 -0.024 0.000 1.748 64 I CA 0.494 61.784 61.300 -0.017 0.000 2.254 64 I CB -2.379 35.612 38.000 -0.014 0.000 3.408 64 I HN 0.601 nan 8.210 nan 0.000 0.230 65 E N 3.075 123.259 120.200 -0.028 0.000 2.437 65 E HA 0.063 4.413 4.350 -0.000 0.000 0.263 65 E C 1.363 177.934 176.600 -0.048 0.000 1.030 65 E CA -0.198 56.180 56.400 -0.036 0.000 0.934 65 E CB 0.903 30.579 29.700 -0.039 0.000 0.943 65 E HN 0.295 nan 8.360 nan 0.000 0.444 66 K N 1.099 121.467 120.400 -0.053 0.000 2.076 66 K HA 0.107 4.427 4.320 -0.000 0.000 0.204 66 K C 0.866 177.413 176.600 -0.088 0.000 1.051 66 K CA 0.508 56.755 56.287 -0.067 0.000 0.949 66 K CB 0.100 32.562 32.500 -0.063 0.000 0.726 66 K HN 0.460 nan 8.250 nan 0.000 0.443 67 I N 2.566 123.083 120.570 -0.089 0.000 2.337 67 I HA 0.040 4.210 4.170 -0.000 0.000 0.291 67 I C -0.177 175.866 176.117 -0.123 0.000 1.046 67 I CA 0.053 61.283 61.300 -0.116 0.000 1.324 67 I CB 0.707 38.640 38.000 -0.111 0.000 1.409 67 I HN -0.007 nan 8.210 nan 0.000 0.494 68 Q N 6.333 126.045 119.800 -0.147 0.000 2.325 68 Q HA 0.505 4.845 4.340 -0.000 0.000 0.270 68 Q C -1.001 174.903 176.000 -0.159 0.000 1.020 68 Q CA -0.744 54.982 55.803 -0.128 0.000 0.785 68 Q CB 2.720 31.398 28.738 -0.099 0.000 1.259 68 Q HN 0.568 nan 8.270 nan 0.000 0.452 69 L N 3.685 124.815 121.223 -0.154 0.000 2.455 69 L HA 0.037 4.377 4.340 -0.000 0.000 0.272 69 L C 0.780 177.608 176.870 -0.071 0.000 1.174 69 L CA -0.125 54.616 54.840 -0.165 0.000 0.869 69 L CB 0.366 42.344 42.059 -0.135 0.000 1.130 69 L HN 0.691 nan 8.230 nan 0.000 0.474 70 I N 0.977 121.530 120.570 -0.027 0.000 2.628 70 I HA 0.045 4.215 4.170 -0.000 0.000 0.255 70 I C 0.677 176.820 176.117 0.045 0.000 1.119 70 I CA 0.969 62.297 61.300 0.046 0.000 1.448 70 I CB -0.737 37.351 38.000 0.145 0.000 1.133 70 I HN 0.709 nan 8.210 nan 0.000 0.438 71 D N -1.360 119.074 120.400 0.057 0.000 2.895 71 D HA 0.081 4.721 4.640 -0.000 0.000 0.320 71 D C 0.212 176.522 176.300 0.017 0.000 1.249 71 D CA -0.410 53.620 54.000 0.049 0.000 0.997 71 D CB 0.322 41.182 40.800 0.099 0.000 1.430 71 D HN -0.299 nan 8.370 nan 0.000 0.558 72 D N -1.414 118.940 120.400 -0.077 0.000 2.309 72 D HA -0.062 4.578 4.640 -0.000 0.000 0.212 72 D C 0.475 176.584 176.300 -0.319 0.000 0.968 72 D CA 1.201 55.030 54.000 -0.285 0.000 0.882 72 D CB -0.072 40.404 40.800 -0.540 0.000 0.918 72 D HN 0.393 nan 8.370 nan 0.000 0.503 73 Y N -0.925 119.510 120.300 0.226 0.000 2.500 73 Y HA 0.289 4.839 4.550 -0.000 0.000 0.246 73 Y C 0.062 176.174 175.900 0.354 0.000 1.146 73 Y CA -0.340 57.907 58.100 0.244 0.000 1.230 73 Y CB 1.203 39.736 38.460 0.122 0.000 1.214 73 Y HN -0.322 nan 8.280 nan 0.000 0.526 74 V N 0.330 120.513 119.914 0.447 0.000 2.777 74 V HA 0.836 4.956 4.120 -0.000 0.000 0.306 74 V C -0.586 175.570 176.094 0.103 0.000 1.112 74 V CA -1.160 61.361 62.300 0.368 0.000 0.917 74 V CB 1.475 33.464 31.823 0.276 0.000 1.018 74 V HN 0.084 nan 8.190 nan 0.000 0.426 75 A N 3.084 125.900 122.820 -0.006 0.000 2.469 75 A HA 1.078 5.398 4.320 -0.000 0.000 0.299 75 A C -0.526 176.993 177.584 -0.108 0.000 1.098 75 A CA -0.214 51.659 52.037 -0.274 0.000 0.737 75 A CB 2.106 20.616 19.000 -0.817 0.000 1.312 75 A HN 1.750 nan 8.150 nan 0.000 0.414 76 A N -0.292 122.398 122.820 -0.217 0.000 2.454 76 A HA 0.812 5.132 4.320 -0.000 0.000 0.302 76 A C -1.236 176.181 177.584 -0.278 0.000 1.079 76 A CA -0.523 51.294 52.037 -0.367 0.000 0.731 76 A CB 1.603 20.210 19.000 -0.655 0.000 1.299 76 A HN 2.111 nan 8.150 nan 0.000 0.413 77 V N 1.184 120.932 119.914 -0.276 0.000 2.789 77 V HA 0.859 4.979 4.120 -0.000 0.000 0.311 77 V C -0.174 175.800 176.094 -0.199 0.000 1.073 77 V CA 0.446 62.629 62.300 -0.195 0.000 0.921 77 V CB 2.305 34.045 31.823 -0.138 0.000 1.009 77 V HN 1.567 nan 8.190 nan 0.000 0.426 78 T N 2.273 116.737 114.554 -0.151 0.000 2.930 78 T HA 0.791 5.141 4.350 -0.000 0.000 0.290 78 T C -0.534 174.117 174.700 -0.081 0.000 1.052 78 T CA -0.653 61.373 62.100 -0.124 0.000 1.017 78 T CB 1.789 70.588 68.868 -0.115 0.000 1.137 78 T HN 0.987 nan 8.240 nan 0.000 0.511 79 S N -0.383 115.282 115.700 -0.059 0.000 2.548 79 S HA 0.825 5.295 4.470 -0.000 0.000 0.276 79 S C 0.068 174.657 174.600 -0.019 0.000 1.129 79 S CA 0.603 58.780 58.200 -0.038 0.000 0.931 79 S CB 0.794 63.973 63.200 -0.036 0.000 1.068 79 S HN 2.072 nan 8.310 nan 0.000 0.480 80 G N 2.722 111.516 108.800 -0.010 0.000 2.295 80 G HA2 -0.018 3.942 3.960 -0.000 0.000 0.195 80 G HA3 -0.018 3.942 3.960 -0.000 0.000 0.195 80 G C -1.406 173.499 174.900 0.008 0.000 1.269 80 G CA -0.663 44.440 45.100 0.006 0.000 1.170 80 G HN 0.939 nan 8.290 nan 0.000 0.511 81 L N 1.426 122.662 121.223 0.022 0.000 2.562 81 L HA 0.214 4.554 4.340 -0.000 0.000 0.271 81 L C 2.137 179.019 176.870 0.019 0.000 1.167 81 L CA 0.293 55.147 54.840 0.023 0.000 0.917 81 L CB 1.090 43.171 42.059 0.036 0.000 1.187 81 L HN 0.624 nan 8.230 nan 0.000 0.482 82 V N 4.513 124.433 119.914 0.010 0.000 2.427 82 V HA -0.216 3.904 4.120 -0.000 0.000 0.248 82 V C 2.237 178.337 176.094 0.010 0.000 1.051 82 V CA 2.118 64.419 62.300 0.003 0.000 1.048 82 V CB 0.215 32.035 31.823 -0.004 0.000 0.666 82 V HN 0.967 nan 8.190 nan 0.000 0.456 83 A N -0.349 122.482 122.820 0.019 0.000 1.898 83 A HA -0.179 4.141 4.320 -0.000 0.000 0.216 83 A C 1.897 179.511 177.584 0.049 0.000 1.181 83 A CA 1.834 53.887 52.037 0.027 0.000 0.620 83 A CB -0.827 18.188 19.000 0.025 0.000 0.819 83 A HN 0.587 nan 8.150 nan 0.000 0.442 84 D N 0.247 120.688 120.400 0.068 0.000 2.104 84 D HA -0.101 4.539 4.640 -0.000 0.000 0.194 84 D C 2.206 178.562 176.300 0.093 0.000 0.994 84 D CA 1.712 55.795 54.000 0.139 0.000 0.830 84 D CB -0.381 40.520 40.800 0.168 0.000 0.959 84 D HN 0.416 nan 8.370 nan 0.000 0.452 85 A N 0.510 123.351 122.820 0.035 0.000 1.933 85 A HA -0.204 4.116 4.320 -0.000 0.000 0.218 85 A C 2.155 179.728 177.584 -0.018 0.000 1.175 85 A CA 1.708 53.736 52.037 -0.015 0.000 0.628 85 A CB -0.521 18.462 19.000 -0.029 0.000 0.814 85 A HN 0.152 nan 8.150 nan 0.000 0.444 86 R N -0.317 120.184 120.500 0.003 0.000 2.073 86 R HA -0.111 4.229 4.340 -0.000 0.000 0.234 86 R C 1.912 178.226 176.300 0.023 0.000 1.134 86 R CA 1.855 57.959 56.100 0.007 0.000 0.952 86 R CB -0.466 29.841 30.300 0.012 0.000 0.850 86 R HN 0.291 nan 8.270 nan 0.000 0.433 87 V N 1.446 121.385 119.914 0.042 0.000 2.332 87 V HA -0.265 3.855 4.120 -0.000 0.000 0.248 87 V C 2.364 178.480 176.094 0.036 0.000 1.055 87 V CA 1.756 64.095 62.300 0.065 0.000 1.038 87 V CB -0.379 31.516 31.823 0.120 0.000 0.651 87 V HN 0.356 nan 8.190 nan 0.000 0.450 88 L N -0.796 120.394 121.223 -0.054 0.000 2.109 88 L HA -0.109 4.231 4.340 -0.000 0.000 0.207 88 L C 2.452 179.360 176.870 0.063 0.000 1.086 88 L CA 0.894 55.668 54.840 -0.110 0.000 0.760 88 L CB -0.535 41.370 42.059 -0.258 0.000 0.910 88 L HN 0.185 nan 8.230 nan 0.000 0.437 89 V N -0.081 119.854 119.914 0.033 0.000 2.343 89 V HA -0.289 3.831 4.120 -0.000 0.000 0.247 89 V C 2.128 178.267 176.094 0.076 0.000 1.051 89 V CA 1.881 64.211 62.300 0.050 0.000 1.036 89 V CB -0.510 31.307 31.823 -0.010 0.000 0.654 89 V HN 0.439 nan 8.190 nan 0.000 0.451 90 D N -0.377 120.064 120.400 0.068 0.000 2.104 90 D HA -0.215 4.425 4.640 -0.000 0.000 0.194 90 D C 1.898 178.247 176.300 0.082 0.000 0.994 90 D CA 1.519 55.557 54.000 0.064 0.000 0.830 90 D CB -0.459 40.380 40.800 0.065 0.000 0.959 90 D HN 0.447 nan 8.370 nan 0.000 0.452 91 F N 1.723 121.663 119.950 -0.016 0.000 2.065 91 F HA -0.261 4.266 4.527 0.000 0.000 0.298 91 F C 2.285 178.080 175.800 -0.009 0.000 1.112 91 F CA 2.035 60.022 58.000 -0.022 0.000 1.212 91 F CB -0.268 38.696 39.000 -0.060 0.000 0.975 91 F HN -0.041 nan 8.300 nan 0.000 0.476 92 A N 0.426 123.376 122.820 0.217 0.000 1.908 92 A HA -0.214 4.106 4.320 -0.000 0.000 0.218 92 A C 2.290 179.882 177.584 0.014 0.000 1.181 92 A CA 1.865 53.985 52.037 0.138 0.000 0.627 92 A CB -0.781 18.410 19.000 0.318 0.000 0.818 92 A HN 0.489 nan 8.150 nan 0.000 0.445 93 R N -0.680 119.833 120.500 0.021 0.000 2.083 93 R HA -0.075 4.265 4.340 -0.000 0.000 0.237 93 R C 2.032 178.295 176.300 -0.061 0.000 1.137 93 R CA 1.760 57.856 56.100 -0.007 0.000 0.951 93 R CB -0.491 29.811 30.300 0.003 0.000 0.851 93 R HN 0.581 nan 8.270 nan 0.000 0.434 94 I N -0.135 120.367 120.570 -0.113 0.000 2.252 94 I HA -0.270 3.900 4.170 -0.000 0.000 0.245 94 I C 2.570 178.559 176.117 -0.213 0.000 1.102 94 I CA 1.066 62.274 61.300 -0.153 0.000 1.385 94 I CB -0.259 37.638 38.000 -0.171 0.000 1.064 94 I HN 0.159 nan 8.210 nan 0.000 0.414 95 S N 0.380 115.877 115.700 -0.339 0.000 2.368 95 S HA -0.166 4.304 4.470 -0.000 0.000 0.225 95 S C 2.211 176.721 174.600 -0.150 0.000 1.030 95 S CA 1.402 59.405 58.200 -0.328 0.000 0.999 95 S CB -0.192 62.729 63.200 -0.466 0.000 0.844 95 S HN 0.478 nan 8.310 nan 0.000 0.459 96 A N 1.070 123.830 122.820 -0.100 0.000 1.902 96 A HA -0.102 4.218 4.320 -0.000 0.000 0.217 96 A C 2.201 179.774 177.584 -0.017 0.000 1.181 96 A CA 1.428 53.445 52.037 -0.034 0.000 0.623 96 A CB -0.670 18.333 19.000 0.005 0.000 0.818 96 A HN 0.512 nan 8.150 nan 0.000 0.443 97 Q N -0.181 119.599 119.800 -0.033 0.000 2.084 97 Q HA -0.193 4.147 4.340 -0.000 0.000 0.202 97 Q C 2.164 178.144 176.000 -0.032 0.000 0.978 97 Q CA 1.777 57.566 55.803 -0.023 0.000 0.844 97 Q CB -0.525 28.196 28.738 -0.028 0.000 0.898 97 Q HN 0.833 nan 8.270 nan 0.000 0.426 98 Q N 0.339 120.103 119.800 -0.060 0.000 2.096 98 Q HA -0.199 4.141 4.340 -0.000 0.000 0.204 98 Q C 2.036 178.012 176.000 -0.040 0.000 0.982 98 Q CA 1.424 57.189 55.803 -0.064 0.000 0.850 98 Q CB -0.105 28.579 28.738 -0.091 0.000 0.901 98 Q HN 0.463 nan 8.270 nan 0.000 0.422 99 E N 1.148 121.347 120.200 -0.001 0.000 2.051 99 E HA -0.209 4.141 4.350 -0.000 0.000 0.192 99 E C 1.703 178.368 176.600 0.107 0.000 0.991 99 E CA 1.117 57.573 56.400 0.094 0.000 0.799 99 E CB 0.170 29.935 29.700 0.108 0.000 0.748 99 E HN 0.186 nan 8.360 nan 0.000 0.449 100 K N -0.116 120.319 120.400 0.059 0.000 2.097 100 K HA -0.108 4.212 4.320 -0.000 0.000 0.206 100 K C 2.112 178.727 176.600 0.026 0.000 1.049 100 K CA 1.262 57.584 56.287 0.059 0.000 0.933 100 K CB 0.038 32.568 32.500 0.050 0.000 0.717 100 K HN 0.052 nan 8.250 nan 0.000 0.442 101 V N 1.037 120.944 119.914 -0.012 0.000 2.427 101 V HA -0.223 3.897 4.120 -0.000 0.000 0.248 101 V C 2.083 178.123 176.094 -0.090 0.000 1.051 101 V CA 1.963 64.239 62.300 -0.041 0.000 1.048 101 V CB -0.467 31.327 31.823 -0.048 0.000 0.666 101 V HN 0.386 nan 8.190 nan 0.000 0.456 102 T N -0.864 113.593 114.554 -0.161 0.000 2.737 102 T HA -0.138 4.212 4.350 -0.000 0.000 0.265 102 T C 1.598 176.039 174.700 -0.431 0.000 1.038 102 T CA 1.886 63.760 62.100 -0.377 0.000 1.144 102 T CB -0.239 68.256 68.868 -0.621 0.000 0.866 102 T HN 0.544 nan 8.240 nan 0.000 0.434 103 Y N -0.268 120.022 120.300 -0.016 0.000 2.462 103 Y HA 0.431 4.981 4.550 -0.000 0.000 0.253 103 Y C 2.020 177.912 175.900 -0.013 0.000 1.095 103 Y CA -0.099 57.992 58.100 -0.015 0.000 1.283 103 Y CB 0.225 38.674 38.460 -0.018 0.000 1.138 103 Y HN 0.334 nan 8.280 nan 0.000 0.522 104 G N 0.456 109.321 108.800 0.108 0.000 2.195 104 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.246 104 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.246 104 G C 0.231 175.170 174.900 0.066 0.000 0.984 104 G CA 0.312 45.453 45.100 0.067 0.000 0.633 104 G HN 0.692 nan 8.290 nan 0.000 0.525 105 S N -1.613 114.141 115.700 0.089 0.000 2.587 105 S HA 0.658 5.128 4.470 -0.000 0.000 0.269 105 S C -1.074 173.558 174.600 0.053 0.000 1.154 105 S CA -0.401 57.829 58.200 0.050 0.000 0.824 105 S CB 1.911 65.114 63.200 0.006 0.000 1.118 105 S HN 1.242 nan 8.310 nan 0.000 0.462 106 L N 3.024 124.259 121.223 0.021 0.000 2.287 106 L HA 0.504 4.844 4.340 -0.000 0.000 0.280 106 L C 0.464 177.313 176.870 -0.035 0.000 1.055 106 L CA -0.488 54.355 54.840 0.005 0.000 0.863 106 L CB 0.726 42.803 42.059 0.029 0.000 1.245 106 L HN 0.774 nan 8.230 nan 0.000 0.432 107 V N 3.254 123.128 119.914 -0.067 0.000 2.323 107 V HA -0.050 4.070 4.120 -0.000 0.000 0.244 107 V C 0.825 176.883 176.094 -0.059 0.000 1.041 107 V CA 1.171 63.425 62.300 -0.077 0.000 1.025 107 V CB -0.395 31.363 31.823 -0.110 0.000 0.656 107 V HN 0.770 nan 8.190 nan 0.000 0.451 108 N N -0.544 118.119 118.700 -0.063 0.000 2.491 108 N HA 0.324 5.064 4.740 -0.000 0.000 0.274 108 N C 0.358 175.840 175.510 -0.047 0.000 1.023 108 N CA -0.273 52.755 53.050 -0.036 0.000 0.902 108 N CB 1.638 40.096 38.487 -0.047 0.000 1.267 108 N HN 0.133 nan 8.380 nan 0.000 0.503 109 I N 1.736 122.305 120.570 -0.001 0.000 2.530 109 I HA -0.223 3.947 4.170 -0.000 0.000 0.257 109 I C 2.076 178.044 176.117 -0.250 0.000 1.179 109 I CA 0.924 62.198 61.300 -0.043 0.000 1.440 109 I CB 0.111 38.176 38.000 0.108 0.000 1.087 109 I HN 0.667 nan 8.210 nan 0.000 0.440 110 E N 1.238 121.279 120.200 -0.266 0.000 2.160 110 E HA -0.254 4.096 4.350 -0.000 0.000 0.195 110 E C 1.724 178.076 176.600 -0.413 0.000 0.991 110 E CA 1.646 57.693 56.400 -0.588 0.000 0.810 110 E CB 0.034 29.580 29.700 -0.256 0.000 0.742 110 E HN 0.584 nan 8.360 nan 0.000 0.466 111 N N 0.223 118.779 118.700 -0.241 0.000 2.188 111 N HA -0.140 4.600 4.740 -0.000 0.000 0.184 111 N C 1.704 177.100 175.510 -0.189 0.000 1.018 111 N CA 0.800 53.743 53.050 -0.178 0.000 0.858 111 N CB -0.133 38.281 38.487 -0.121 0.000 0.989 111 N HN 0.104 nan 8.380 nan 0.000 0.426 112 L N 0.688 121.779 121.223 -0.219 0.000 2.017 112 L HA -0.080 4.260 4.340 -0.000 0.000 0.208 112 L C 1.742 178.393 176.870 -0.366 0.000 1.073 112 L CA 1.419 56.118 54.840 -0.235 0.000 0.745 112 L CB -0.505 41.418 42.059 -0.227 0.000 0.894 112 L HN -0.016 nan 8.230 nan 0.000 0.432 113 V N -0.128 119.447 119.914 -0.566 0.000 2.343 113 V HA -0.308 3.812 4.120 -0.000 0.000 0.247 113 V C 2.603 178.476 176.094 -0.369 0.000 1.051 113 V CA 2.130 64.015 62.300 -0.691 0.000 1.036 113 V CB -0.781 30.540 31.823 -0.837 0.000 0.654 113 V HN 0.472 nan 8.190 nan 0.000 0.451 114 K N -0.196 120.026 120.400 -0.297 0.000 2.063 114 K HA -0.180 4.140 4.320 -0.000 0.000 0.208 114 K C 2.400 178.949 176.600 -0.085 0.000 1.048 114 K CA 1.486 57.676 56.287 -0.161 0.000 0.928 114 K CB -0.261 32.160 32.500 -0.133 0.000 0.713 114 K HN 0.408 nan 8.250 nan 0.000 0.442 115 R N 0.458 120.922 120.500 -0.059 0.000 2.081 115 R HA -0.096 4.244 4.340 -0.000 0.000 0.235 115 R C 2.342 178.718 176.300 0.127 0.000 1.131 115 R CA 1.237 57.378 56.100 0.068 0.000 0.960 115 R CB -0.416 29.947 30.300 0.104 0.000 0.856 115 R HN 0.017 nan 8.270 nan 0.000 0.436 116 V N 1.023 120.980 119.914 0.071 0.000 2.295 116 V HA -0.238 3.882 4.120 -0.000 0.000 0.246 116 V C 2.458 178.465 176.094 -0.145 0.000 1.049 116 V CA 1.997 64.287 62.300 -0.017 0.000 1.024 116 V CB -0.766 31.070 31.823 0.022 0.000 0.648 116 V HN 0.400 nan 8.190 nan 0.000 0.447 117 A N -0.142 122.623 122.820 -0.091 0.000 1.972 117 A HA -0.245 4.075 4.320 -0.000 0.000 0.219 117 A C 1.934 179.487 177.584 -0.051 0.000 1.169 117 A CA 1.989 53.987 52.037 -0.064 0.000 0.635 117 A CB -0.573 18.402 19.000 -0.041 0.000 0.810 117 A HN 0.557 nan 8.150 nan 0.000 0.446 118 D N -0.931 119.443 120.400 -0.044 0.000 2.144 118 D HA -0.130 4.510 4.640 -0.000 0.000 0.200 118 D C 2.051 178.342 176.300 -0.016 0.000 0.978 118 D CA 1.624 55.622 54.000 -0.005 0.000 0.833 118 D CB -0.374 40.440 40.800 0.022 0.000 0.961 118 D HN 0.590 nan 8.370 nan 0.000 0.470 119 Q N 0.217 119.930 119.800 -0.145 0.000 2.096 119 Q HA -0.101 4.239 4.340 -0.000 0.000 0.204 119 Q C 2.031 177.977 176.000 -0.089 0.000 0.982 119 Q CA 1.395 57.049 55.803 -0.249 0.000 0.850 119 Q CB -0.178 28.046 28.738 -0.856 0.000 0.901 119 Q HN 0.264 nan 8.270 nan 0.000 0.422 120 M N -0.399 119.119 119.600 -0.136 0.000 2.132 120 M HA -0.159 4.321 4.480 -0.000 0.000 0.263 120 M C 2.319 178.713 176.300 0.156 0.000 1.065 120 M CA 1.611 56.928 55.300 0.029 0.000 1.122 120 M CB -0.354 32.211 32.600 -0.060 0.000 1.365 120 M HN 0.279 nan 8.290 nan 0.000 0.411 121 Q N 1.001 120.859 119.800 0.097 0.000 2.084 121 Q HA -0.255 4.085 4.340 -0.000 0.000 0.202 121 Q C 1.837 177.939 176.000 0.170 0.000 0.978 121 Q CA 1.851 57.718 55.803 0.106 0.000 0.844 121 Q CB -0.330 28.449 28.738 0.070 0.000 0.898 121 Q HN 0.626 nan 8.270 nan 0.000 0.426 122 Q N -0.812 119.125 119.800 0.229 0.000 2.096 122 Q HA -0.188 4.152 4.340 -0.000 0.000 0.204 122 Q C 1.196 177.395 176.000 0.331 0.000 0.982 122 Q CA 1.510 57.496 55.803 0.304 0.000 0.850 122 Q CB -0.105 28.789 28.738 0.260 0.000 0.901 122 Q HN 0.431 nan 8.270 nan 0.000 0.422 123 Y N -0.226 120.141 120.300 0.110 0.000 2.578 123 Y HA -0.034 4.516 4.550 -0.000 0.000 0.297 123 Y C 2.034 177.953 175.900 0.032 0.000 1.176 123 Y CA 1.295 59.428 58.100 0.056 0.000 1.315 123 Y CB 0.033 38.481 38.460 -0.021 0.000 1.031 123 Y HN 0.296 nan 8.280 nan 0.000 0.524 124 T N -4.639 110.006 114.554 0.152 0.000 3.023 124 T HA 0.061 4.411 4.350 -0.000 0.000 0.253 124 T C 1.440 176.117 174.700 -0.038 0.000 1.038 124 T CA 0.269 62.388 62.100 0.033 0.000 0.962 124 T CB 0.288 69.159 68.868 0.005 0.000 1.018 124 T HN 0.352 nan 8.240 nan 0.000 0.521 125 Q N -0.816 118.984 119.800 0.001 0.000 2.431 125 Q HA 0.315 4.655 4.340 -0.000 0.000 0.244 125 Q C -0.739 175.099 176.000 -0.270 0.000 0.880 125 Q CA -0.247 55.477 55.803 -0.132 0.000 0.954 125 Q CB 0.586 29.246 28.738 -0.130 0.000 1.105 125 Q HN 0.612 nan 8.270 nan 0.000 0.558 126 Y N -0.010 120.237 120.300 -0.090 0.000 2.323 126 Y HA 0.512 5.062 4.550 0.000 0.000 0.331 126 Y C 0.851 176.677 175.900 -0.123 0.000 1.092 126 Y CA -0.374 57.660 58.100 -0.111 0.000 1.150 126 Y CB 1.464 39.830 38.460 -0.156 0.000 1.200 126 Y HN 0.069 nan 8.280 nan 0.000 0.472 127 G N 0.417 109.231 108.800 0.024 0.000 2.606 127 G HA2 0.404 4.364 3.960 -0.000 0.000 0.252 127 G HA3 0.404 4.364 3.960 -0.000 0.000 0.252 127 G C 0.835 175.728 174.900 -0.012 0.000 1.206 127 G CA -0.020 45.075 45.100 -0.008 0.000 0.861 127 G HN 1.210 nan 8.290 nan 0.000 0.561 128 G N -2.172 106.610 108.800 -0.031 0.000 2.195 128 G HA2 0.015 3.975 3.960 -0.000 0.000 0.246 128 G HA3 0.015 3.975 3.960 -0.000 0.000 0.246 128 G C 0.324 175.177 174.900 -0.077 0.000 0.984 128 G CA 0.923 45.996 45.100 -0.045 0.000 0.633 128 G HN 2.161 nan 8.290 nan 0.000 0.525 129 V N -2.150 117.703 119.914 -0.101 0.000 3.007 129 V HA 0.935 5.055 4.120 -0.000 0.000 0.311 129 V C -0.079 175.982 176.094 -0.055 0.000 1.120 129 V CA -0.784 61.442 62.300 -0.123 0.000 0.980 129 V CB 1.659 33.270 31.823 -0.354 0.000 1.033 129 V HN 0.947 nan 8.190 nan 0.000 0.429 130 R N 1.855 122.345 120.500 -0.016 0.000 2.573 130 R HA 0.797 5.137 4.340 -0.000 0.000 0.272 130 R C -2.795 173.518 176.300 0.022 0.000 1.009 130 R CA -1.799 54.303 56.100 0.003 0.000 1.059 130 R CB 0.790 31.091 30.300 0.001 0.000 1.112 130 R HN 0.491 nan 8.270 nan 0.000 0.517 131 P HA -0.048 nan 4.420 nan 0.000 0.270 131 P C -1.119 176.166 177.300 -0.025 0.000 1.223 131 P CA -0.010 63.124 63.100 0.058 0.000 0.785 131 P CB 0.189 31.932 31.700 0.071 0.000 0.923 132 Y N -0.201 120.098 120.300 -0.001 0.000 2.442 132 Y HA 0.304 4.854 4.550 0.000 0.000 0.330 132 Y C 1.844 177.738 175.900 -0.011 0.000 1.129 132 Y CA 0.313 58.387 58.100 -0.043 0.000 1.365 132 Y CB -0.017 38.374 38.460 -0.115 0.000 1.233 132 Y HN 0.382 nan 8.280 nan 0.000 0.529 133 G N 3.310 112.189 108.800 0.132 0.000 3.458 133 G HA2 0.423 4.383 3.960 -0.000 0.000 0.256 133 G HA3 0.423 4.383 3.960 -0.000 0.000 0.256 133 G C -0.978 173.968 174.900 0.076 0.000 0.938 133 G CA -0.131 45.023 45.100 0.090 0.000 1.890 133 G HN 0.402 nan 8.290 nan 0.000 0.639 134 V N -0.062 119.898 119.914 0.077 0.000 2.808 134 V HA 0.548 4.668 4.120 -0.000 0.000 0.308 134 V C -0.271 175.834 176.094 0.019 0.000 1.099 134 V CA -0.805 61.515 62.300 0.033 0.000 0.920 134 V CB 2.127 33.956 31.823 0.010 0.000 1.014 134 V HN 0.310 nan 8.190 nan 0.000 0.425 135 S N 3.949 119.649 115.700 0.001 0.000 2.537 135 S HA 0.909 5.379 4.470 -0.000 0.000 0.301 135 S C -0.901 173.676 174.600 -0.039 0.000 1.092 135 S CA -0.525 57.675 58.200 0.000 0.000 1.048 135 S CB 1.602 64.807 63.200 0.009 0.000 1.053 135 S HN 0.473 nan 8.310 nan 0.000 0.501 136 L N 2.126 123.328 121.223 -0.035 0.000 2.388 136 L HA 0.647 4.987 4.340 -0.000 0.000 0.264 136 L C -0.876 175.939 176.870 -0.093 0.000 0.998 136 L CA -0.327 54.425 54.840 -0.147 0.000 0.817 136 L CB 1.391 43.293 42.059 -0.262 0.000 1.338 136 L HN 0.548 nan 8.230 nan 0.000 0.414 137 I N 1.601 122.065 120.570 -0.176 0.000 2.404 137 I HA 0.434 4.604 4.170 -0.000 0.000 0.293 137 I C -1.042 174.971 176.117 -0.173 0.000 0.992 137 I CA -0.246 61.020 61.300 -0.057 0.000 1.149 137 I CB 1.333 39.301 38.000 -0.053 0.000 1.315 137 I HN 0.329 nan 8.210 nan 0.000 0.446 138 F N 4.540 124.572 119.950 0.138 0.000 2.443 138 F HA 0.744 5.271 4.527 -0.000 0.000 0.335 138 F C 0.317 176.241 175.800 0.207 0.000 1.104 138 F CA -0.546 57.546 58.000 0.154 0.000 1.013 138 F CB 1.871 40.971 39.000 0.166 0.000 1.136 138 F HN 0.404 nan 8.300 nan 0.000 0.470 139 A N 2.080 125.115 122.820 0.358 0.000 2.398 139 A HA 0.923 5.243 4.320 -0.000 0.000 0.301 139 A C -0.464 177.367 177.584 0.411 0.000 1.041 139 A CA -0.140 52.096 52.037 0.331 0.000 0.711 139 A CB 1.409 20.571 19.000 0.269 0.000 1.240 139 A HN 1.065 nan 8.150 nan 0.000 0.420 140 G N 0.121 109.115 108.800 0.323 0.000 2.428 140 G HA2 0.536 4.496 3.960 -0.000 0.000 0.304 140 G HA3 0.536 4.496 3.960 -0.000 0.000 0.304 140 G C -1.727 173.269 174.900 0.160 0.000 1.303 140 G CA -0.566 44.719 45.100 0.309 0.000 0.825 140 G HN 0.765 nan 8.290 nan 0.000 0.484 141 I N 1.692 122.349 120.570 0.146 0.000 2.433 141 I HA 0.432 4.602 4.170 -0.000 0.000 0.292 141 I C -0.750 175.390 176.117 0.039 0.000 1.001 141 I CA -0.704 60.633 61.300 0.061 0.000 1.119 141 I CB 2.038 40.049 38.000 0.017 0.000 1.289 141 I HN 0.776 nan 8.210 nan 0.000 0.438 142 D N 3.513 123.920 120.400 0.011 0.000 2.784 142 D HA 0.193 4.833 4.640 -0.000 0.000 0.256 142 D C 0.318 176.589 176.300 -0.048 0.000 1.129 142 D CA -0.478 53.508 54.000 -0.025 0.000 1.102 142 D CB 0.524 41.331 40.800 0.012 0.000 1.330 142 D HN 0.373 nan 8.370 nan 0.000 0.626 143 Q N -1.018 118.752 119.800 -0.050 0.000 2.297 143 Q HA 0.037 4.377 4.340 -0.000 0.000 0.204 143 Q C 1.701 177.681 176.000 -0.034 0.000 0.962 143 Q CA 0.807 56.580 55.803 -0.051 0.000 0.879 143 Q CB -0.106 28.600 28.738 -0.053 0.000 0.947 143 Q HN 0.434 nan 8.270 nan 0.000 0.462 144 I N -0.695 119.864 120.570 -0.019 0.000 2.333 144 I HA -0.029 4.141 4.170 -0.000 0.000 0.246 144 I C 1.266 177.373 176.117 -0.018 0.000 1.106 144 I CA 1.281 62.574 61.300 -0.011 0.000 1.411 144 I CB -0.018 37.987 38.000 0.009 0.000 1.082 144 I HN 0.212 nan 8.210 nan 0.000 0.420 145 G N -1.142 107.648 108.800 -0.017 0.000 2.356 145 G HA2 0.141 4.101 3.960 -0.000 0.000 0.266 145 G HA3 0.141 4.101 3.960 -0.000 0.000 0.266 145 G C -3.043 171.840 174.900 -0.028 0.000 1.312 145 G CA -0.915 44.166 45.100 -0.032 0.000 0.922 145 G HN -0.215 nan 8.290 nan 0.000 0.480 146 P HA 0.475 nan 4.420 nan 0.000 0.271 146 P C -0.693 176.586 177.300 -0.036 0.000 1.216 146 P CA -0.024 63.039 63.100 -0.062 0.000 0.771 146 P CB 0.674 32.289 31.700 -0.141 0.000 0.864 147 R N 2.625 123.132 120.500 0.012 0.000 2.750 147 R HA 0.717 5.057 4.340 -0.000 0.000 0.281 147 R C -1.230 175.072 176.300 0.003 0.000 0.972 147 R CA -1.083 55.007 56.100 -0.016 0.000 0.912 147 R CB 1.581 31.990 30.300 0.181 0.000 1.187 147 R HN 0.369 nan 8.270 nan 0.000 0.464 148 L N 2.410 123.524 121.223 -0.182 0.000 2.482 148 L HA 0.584 4.924 4.340 -0.000 0.000 0.269 148 L C -1.768 175.000 176.870 -0.170 0.000 0.967 148 L CA -0.362 54.456 54.840 -0.037 0.000 0.851 148 L CB 1.210 43.267 42.059 -0.003 0.000 1.242 148 L HN 0.523 nan 8.230 nan 0.000 0.404 149 F N 2.497 122.593 119.950 0.243 0.000 2.577 149 F HA 0.640 5.167 4.527 -0.000 0.000 0.318 149 F C -0.258 175.732 175.800 0.318 0.000 1.065 149 F CA -0.570 57.597 58.000 0.278 0.000 0.929 149 F CB 2.018 41.139 39.000 0.202 0.000 1.237 149 F HN 0.597 nan 8.300 nan 0.000 0.468 150 D N -0.031 120.706 120.400 0.562 0.000 2.414 150 D HA 0.561 5.201 4.640 -0.000 0.000 0.241 150 D C -1.370 175.129 176.300 0.332 0.000 1.008 150 D CA -0.736 53.490 54.000 0.377 0.000 1.001 150 D CB 1.788 42.728 40.800 0.235 0.000 1.277 150 D HN 0.636 nan 8.370 nan 0.000 0.538 151 C N 1.812 121.253 119.300 0.235 0.000 2.811 151 C HA 0.597 5.057 4.460 -0.000 0.000 0.352 151 C C -1.535 173.522 174.990 0.112 0.000 1.098 151 C CA -0.422 58.704 59.018 0.180 0.000 1.295 151 C CB 0.550 28.427 27.740 0.228 0.000 1.758 151 C HN 0.814 nan 8.230 nan 0.000 0.488 152 D N 4.627 125.078 120.400 0.086 0.000 2.506 152 D HA 0.544 5.184 4.640 -0.000 0.000 0.254 152 D C -2.245 174.085 176.300 0.051 0.000 1.089 152 D CA -1.624 52.414 54.000 0.062 0.000 1.050 152 D CB 0.740 41.577 40.800 0.062 0.000 1.221 152 D HN 0.215 nan 8.370 nan 0.000 0.589 153 P HA -0.021 nan 4.420 nan 0.000 0.219 153 P C 0.994 178.332 177.300 0.063 0.000 1.146 153 P CA 2.248 65.389 63.100 0.069 0.000 0.808 153 P CB -0.013 31.728 31.700 0.069 0.000 0.779 154 A N -0.904 121.941 122.820 0.041 0.000 2.119 154 A HA 0.315 4.635 4.320 -0.000 0.000 0.216 154 A C 1.721 179.327 177.584 0.037 0.000 1.152 154 A CA 1.041 53.095 52.037 0.029 0.000 0.708 154 A CB -1.340 17.667 19.000 0.011 0.000 0.805 154 A HN 0.253 nan 8.150 nan 0.000 0.460 155 G N -1.218 107.605 108.800 0.038 0.000 2.137 155 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.237 155 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.237 155 G C 0.255 175.173 174.900 0.031 0.000 1.002 155 G CA 0.364 45.480 45.100 0.026 0.000 0.702 155 G HN 0.596 nan 8.290 nan 0.000 0.515 156 T N 1.162 115.741 114.554 0.041 0.000 2.814 156 T HA 0.535 4.885 4.350 -0.000 0.000 0.297 156 T C 0.761 175.505 174.700 0.073 0.000 0.956 156 T CA 0.679 62.807 62.100 0.048 0.000 1.123 156 T CB 1.105 70.002 68.868 0.048 0.000 0.902 156 T HN 1.001 nan 8.240 nan 0.000 0.528 157 I N 1.118 121.730 120.570 0.071 0.000 2.646 157 I HA 0.740 4.910 4.170 -0.000 0.000 0.299 157 I C -0.740 175.449 176.117 0.119 0.000 1.036 157 I CA -0.990 60.381 61.300 0.118 0.000 1.074 157 I CB 2.197 40.245 38.000 0.081 0.000 1.258 157 I HN 0.405 nan 8.210 nan 0.000 0.430 158 N N 2.802 121.601 118.700 0.165 0.000 2.242 158 N HA 0.349 5.089 4.740 -0.000 0.000 0.292 158 N C -1.701 173.761 175.510 -0.080 0.000 1.125 158 N CA -0.826 52.190 53.050 -0.057 0.000 0.783 158 N CB 2.387 40.696 38.487 -0.297 0.000 1.558 158 N HN 0.745 nan 8.380 nan 0.000 0.472 159 E N 1.450 121.480 120.200 -0.283 0.000 2.204 159 E HA 0.383 4.733 4.350 -0.000 0.000 0.276 159 E C -1.412 174.858 176.600 -0.550 0.000 0.974 159 E CA -0.370 55.738 56.400 -0.487 0.000 0.815 159 E CB 0.870 30.223 29.700 -0.578 0.000 1.119 159 E HN 0.455 nan 8.360 nan 0.000 0.393 160 Y N 1.560 121.709 120.300 -0.252 0.000 2.581 160 Y HA 0.271 4.821 4.550 -0.000 0.000 0.345 160 Y C 0.781 176.573 175.900 -0.179 0.000 1.036 160 Y CA -0.853 57.145 58.100 -0.170 0.000 1.042 160 Y CB 1.804 40.183 38.460 -0.134 0.000 1.289 160 Y HN 0.446 nan 8.280 nan 0.000 0.471 161 K N 1.122 121.535 120.400 0.021 0.000 2.166 161 K HA 0.466 4.786 4.320 -0.000 0.000 0.201 161 K C -0.171 176.273 176.600 -0.261 0.000 1.052 161 K CA 0.908 57.143 56.287 -0.088 0.000 0.969 161 K CB 0.422 32.868 32.500 -0.089 0.000 0.761 161 K HN 0.567 nan 8.250 nan 0.000 0.459 162 A N 0.341 122.984 122.820 -0.295 0.000 2.566 162 A HA 0.562 4.882 4.320 -0.000 0.000 0.297 162 A C -0.953 176.446 177.584 -0.308 0.000 1.059 162 A CA -0.537 51.293 52.037 -0.344 0.000 0.691 162 A CB 2.022 20.648 19.000 -0.624 0.000 1.282 162 A HN -0.048 nan 8.150 nan 0.000 0.401 163 T N -0.654 113.695 114.554 -0.341 0.000 2.749 163 T HA 0.825 5.175 4.350 -0.000 0.000 0.310 163 T C -1.358 173.161 174.700 -0.302 0.000 1.496 163 T CA 0.431 62.228 62.100 -0.505 0.000 1.006 163 T CB 1.479 69.621 68.868 -1.210 0.000 1.457 163 T HN 2.412 nan 8.240 nan 0.000 0.497 164 A N 1.512 124.172 122.820 -0.266 0.000 2.556 164 A HA 0.933 5.253 4.320 -0.000 0.000 0.294 164 A C -1.107 176.396 177.584 -0.134 0.000 1.091 164 A CA -0.810 51.130 52.037 -0.162 0.000 0.704 164 A CB 1.112 20.045 19.000 -0.111 0.000 1.300 164 A HN 1.219 nan 8.150 nan 0.000 0.406 165 I N -2.139 118.372 120.570 -0.097 0.000 3.145 165 I HA 0.963 5.133 4.170 -0.000 0.000 0.313 165 I C 0.329 176.414 176.117 -0.053 0.000 1.122 165 I CA -0.423 60.837 61.300 -0.067 0.000 0.987 165 I CB 2.044 40.006 38.000 -0.063 0.000 1.236 165 I HN 2.026 nan 8.210 nan 0.000 0.453 166 G N 2.214 110.993 108.800 -0.036 0.000 2.610 166 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.304 166 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.304 166 G C 0.322 175.209 174.900 -0.022 0.000 1.309 166 G CA 0.029 45.111 45.100 -0.030 0.000 0.906 166 G HN 1.441 nan 8.290 nan 0.000 0.521 167 S N -1.040 114.648 115.700 -0.020 0.000 2.368 167 S HA 0.084 4.554 4.470 -0.000 0.000 0.225 167 S C 2.357 176.949 174.600 -0.015 0.000 1.030 167 S CA 2.120 60.312 58.200 -0.013 0.000 0.999 167 S CB -0.438 62.754 63.200 -0.013 0.000 0.844 167 S HN 2.202 nan 8.310 nan 0.000 0.459 168 G N 1.251 110.037 108.800 -0.024 0.000 3.124 168 G HA2 0.091 4.051 3.960 -0.000 0.000 0.212 168 G HA3 0.091 4.051 3.960 -0.000 0.000 0.212 168 G C 1.023 175.907 174.900 -0.026 0.000 1.181 168 G CA 0.175 45.260 45.100 -0.026 0.000 0.803 168 G HN 0.588 nan 8.290 nan 0.000 0.529 169 K N 0.743 121.128 120.400 -0.026 0.000 2.015 169 K HA -0.218 4.102 4.320 -0.000 0.000 0.216 169 K C 1.744 178.335 176.600 -0.016 0.000 1.052 169 K CA 2.027 58.295 56.287 -0.031 0.000 0.937 169 K CB -0.096 32.388 32.500 -0.027 0.000 0.719 169 K HN 0.129 nan 8.250 nan 0.000 0.446 170 D N -0.087 120.312 120.400 -0.001 0.000 2.117 170 D HA -0.131 4.509 4.640 -0.000 0.000 0.197 170 D C 1.822 178.137 176.300 0.026 0.000 0.987 170 D CA 1.493 55.501 54.000 0.013 0.000 0.829 170 D CB -0.303 40.507 40.800 0.018 0.000 0.961 170 D HN 0.431 nan 8.370 nan 0.000 0.460 171 A N 0.494 123.329 122.820 0.025 0.000 1.898 171 A HA -0.104 4.216 4.320 -0.000 0.000 0.216 171 A C 2.520 180.145 177.584 0.069 0.000 1.181 171 A CA 1.064 53.129 52.037 0.046 0.000 0.620 171 A CB -0.672 18.345 19.000 0.028 0.000 0.819 171 A HN 0.138 nan 8.150 nan 0.000 0.442 172 V N -0.364 119.564 119.914 0.023 0.000 2.343 172 V HA -0.222 3.898 4.120 -0.000 0.000 0.247 172 V C 2.564 178.701 176.094 0.072 0.000 1.051 172 V CA 1.990 64.301 62.300 0.017 0.000 1.036 172 V CB -0.743 31.053 31.823 -0.045 0.000 0.654 172 V HN 0.366 nan 8.190 nan 0.000 0.451 173 V N -0.291 119.643 119.914 0.034 0.000 2.358 173 V HA -0.228 3.892 4.120 -0.000 0.000 0.246 173 V C 2.574 178.710 176.094 0.071 0.000 1.047 173 V CA 2.232 64.549 62.300 0.029 0.000 1.035 173 V CB -0.627 31.195 31.823 -0.002 0.000 0.658 173 V HN 0.546 nan 8.190 nan 0.000 0.452 174 S N -0.194 115.555 115.700 0.081 0.000 2.359 174 S HA -0.236 4.234 4.470 -0.000 0.000 0.224 174 S C 1.797 176.463 174.600 0.109 0.000 1.035 174 S CA 2.123 60.372 58.200 0.082 0.000 1.018 174 S CB -0.515 62.731 63.200 0.077 0.000 0.876 174 S HN 0.586 nan 8.310 nan 0.000 0.448 175 F N 2.122 122.079 119.950 0.012 0.000 2.095 175 F HA -0.098 4.429 4.527 -0.000 0.000 0.298 175 F C 1.859 177.682 175.800 0.038 0.000 1.104 175 F CA 1.387 59.400 58.000 0.021 0.000 1.232 175 F CB -0.374 38.635 39.000 0.015 0.000 0.987 175 F HN 0.094 nan 8.300 nan 0.000 0.475 176 L N -0.248 121.169 121.223 0.325 0.000 2.141 176 L HA -0.168 4.172 4.340 -0.000 0.000 0.209 176 L C 2.352 179.297 176.870 0.125 0.000 1.094 176 L CA 1.440 56.425 54.840 0.242 0.000 0.763 176 L CB -0.729 41.427 42.059 0.162 0.000 0.908 176 L HN 0.188 nan 8.230 nan 0.000 0.437 177 E N 0.518 120.761 120.200 0.071 0.000 2.153 177 E HA -0.230 4.120 4.350 -0.000 0.000 0.194 177 E C 2.218 178.832 176.600 0.023 0.000 0.988 177 E CA 1.132 57.562 56.400 0.049 0.000 0.811 177 E CB 0.203 29.925 29.700 0.037 0.000 0.746 177 E HN 0.505 nan 8.360 nan 0.000 0.466 178 R N -0.460 120.017 120.500 -0.038 0.000 2.128 178 R HA 0.106 4.446 4.340 -0.000 0.000 0.211 178 R C 1.691 177.920 176.300 -0.118 0.000 1.067 178 R CA 0.648 56.697 56.100 -0.085 0.000 1.010 178 R CB 0.014 30.243 30.300 -0.118 0.000 0.922 178 R HN -0.019 nan 8.270 nan 0.000 0.457 179 E N 0.543 120.628 120.200 -0.191 0.000 2.340 179 E HA -0.033 4.317 4.350 -0.000 0.000 0.194 179 E C -0.377 176.233 176.600 0.016 0.000 0.996 179 E CA -0.010 56.284 56.400 -0.177 0.000 0.869 179 E CB 0.020 29.446 29.700 -0.457 0.000 0.835 179 E HN 0.262 nan 8.360 nan 0.000 0.493 180 Y N 2.471 122.766 120.300 -0.009 0.000 2.526 180 Y HA 0.106 4.656 4.550 0.000 0.000 0.330 180 Y C 0.083 175.999 175.900 0.026 0.000 1.156 180 Y CA 0.035 58.158 58.100 0.039 0.000 1.419 180 Y CB 0.443 38.938 38.460 0.059 0.000 1.250 180 Y HN -0.298 nan 8.280 nan 0.000 0.540 181 K N 4.551 124.542 120.400 -0.683 0.000 2.371 181 K HA 0.326 4.646 4.320 -0.000 0.000 0.251 181 K C -1.214 174.851 176.600 -0.892 0.000 0.934 181 K CA -0.578 55.376 56.287 -0.554 0.000 0.798 181 K CB 1.203 33.551 32.500 -0.252 0.000 1.204 181 K HN 0.749 nan 8.250 nan 0.000 0.427 182 E N 1.940 121.875 120.200 -0.441 0.000 2.373 182 E HA 0.133 4.483 4.350 -0.000 0.000 0.263 182 E C -0.565 175.971 176.600 -0.107 0.000 1.073 182 E CA -0.072 56.208 56.400 -0.201 0.000 0.894 182 E CB 0.234 29.947 29.700 0.022 0.000 1.008 182 E HN 0.722 nan 8.360 nan 0.000 0.420 183 N N -0.003 118.695 118.700 -0.003 0.000 2.776 183 N HA -0.196 4.544 4.740 -0.000 0.000 0.249 183 N C -0.861 174.681 175.510 0.054 0.000 1.111 183 N CA -0.180 52.894 53.050 0.040 0.000 0.711 183 N CB -1.258 37.240 38.487 0.018 0.000 1.065 183 N HN 0.344 nan 8.380 nan 0.000 0.556 184 L N 0.426 121.682 121.223 0.055 0.000 2.452 184 L HA 0.324 4.664 4.340 -0.000 0.000 0.267 184 L C -1.576 175.373 176.870 0.132 0.000 1.188 184 L CA -1.507 53.364 54.840 0.052 0.000 0.821 184 L CB 0.174 42.234 42.059 0.002 0.000 1.102 184 L HN -0.139 nan 8.230 nan 0.000 0.470 185 P HA -0.031 nan 4.420 nan 0.000 0.269 185 P C 0.340 177.592 177.300 -0.079 0.000 1.215 185 P CA -0.112 63.029 63.100 0.068 0.000 0.780 185 P CB 0.560 32.283 31.700 0.039 0.000 0.898 186 E N 2.393 122.464 120.200 -0.215 0.000 2.070 186 E HA -0.303 4.047 4.350 -0.000 0.000 0.197 186 E C 1.719 178.121 176.600 -0.331 0.000 1.004 186 E CA 1.598 57.572 56.400 -0.710 0.000 0.805 186 E CB -0.105 29.297 29.700 -0.497 0.000 0.744 186 E HN 0.330 nan 8.360 nan 0.000 0.451 187 K N 0.285 120.650 120.400 -0.058 0.000 2.063 187 K HA -0.222 4.098 4.320 -0.000 0.000 0.208 187 K C 1.997 178.671 176.600 0.124 0.000 1.048 187 K CA 1.940 58.313 56.287 0.144 0.000 0.928 187 K CB -0.004 32.592 32.500 0.160 0.000 0.713 187 K HN 0.198 nan 8.250 nan 0.000 0.442 188 E N -0.275 119.944 120.200 0.032 0.000 2.106 188 E HA -0.155 4.195 4.350 -0.000 0.000 0.192 188 E C 1.972 178.572 176.600 -0.000 0.000 0.984 188 E CA 0.804 57.225 56.400 0.035 0.000 0.806 188 E CB -0.063 29.648 29.700 0.019 0.000 0.750 188 E HN 0.412 nan 8.360 nan 0.000 0.458 189 A N 1.156 123.927 122.820 -0.082 0.000 1.877 189 A HA -0.161 4.159 4.320 -0.000 0.000 0.216 189 A C 2.538 180.053 177.584 -0.116 0.000 1.186 189 A CA 1.324 53.309 52.037 -0.086 0.000 0.620 189 A CB -0.790 18.099 19.000 -0.185 0.000 0.822 189 A HN 0.109 nan 8.150 nan 0.000 0.443 190 V N -0.182 119.588 119.914 -0.240 0.000 2.287 190 V HA -0.264 3.856 4.120 -0.000 0.000 0.248 190 V C 2.733 178.672 176.094 -0.258 0.000 1.053 190 V CA 2.542 64.603 62.300 -0.399 0.000 1.027 190 V CB -1.505 29.818 31.823 -0.835 0.000 0.646 190 V HN 0.612 nan 8.190 nan 0.000 0.447 191 T N 0.514 115.058 114.554 -0.017 0.000 2.635 191 T HA -0.261 4.089 4.350 -0.000 0.000 0.267 191 T C 1.903 176.642 174.700 0.064 0.000 1.040 191 T CA 2.147 64.334 62.100 0.145 0.000 1.156 191 T CB -0.447 68.544 68.868 0.206 0.000 0.863 191 T HN 0.291 nan 8.240 nan 0.000 0.430 192 L N 1.178 122.439 121.223 0.064 0.000 2.042 192 L HA 0.040 4.380 4.340 -0.000 0.000 0.210 192 L C 2.581 179.479 176.870 0.047 0.000 1.076 192 L CA 2.100 57.011 54.840 0.118 0.000 0.749 192 L CB -1.188 40.964 42.059 0.154 0.000 0.893 192 L HN 0.317 nan 8.230 nan 0.000 0.432 193 G N -0.329 108.459 108.800 -0.020 0.000 2.421 193 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.216 193 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.216 193 G C 1.534 176.347 174.900 -0.146 0.000 1.171 193 G CA 0.861 45.913 45.100 -0.080 0.000 0.775 193 G HN 0.348 nan 8.290 nan 0.000 0.543 194 I N 1.024 121.510 120.570 -0.140 0.000 2.208 194 I HA -0.129 4.041 4.170 -0.000 0.000 0.245 194 I C 2.530 178.550 176.117 -0.161 0.000 1.097 194 I CA 1.355 62.580 61.300 -0.125 0.000 1.363 194 I CB -0.829 37.139 38.000 -0.054 0.000 1.051 194 I HN 0.231 nan 8.210 nan 0.000 0.413 195 K N 0.840 121.137 120.400 -0.172 0.000 2.057 195 K HA -0.127 4.193 4.320 -0.000 0.000 0.206 195 K C 2.224 178.374 176.600 -0.751 0.000 1.050 195 K CA 1.424 57.545 56.287 -0.277 0.000 0.935 195 K CB 0.016 32.478 32.500 -0.064 0.000 0.715 195 K HN 0.246 nan 8.250 nan 0.000 0.439 196 A N 1.164 123.409 122.820 -0.959 0.000 1.902 196 A HA -0.166 4.154 4.320 -0.000 0.000 0.217 196 A C 2.017 179.279 177.584 -0.536 0.000 1.181 196 A CA 1.278 52.615 52.037 -1.166 0.000 0.623 196 A CB -0.587 18.124 19.000 -0.482 0.000 0.818 196 A HN 0.353 nan 8.150 nan 0.000 0.443 197 L N -0.111 120.914 121.223 -0.330 0.000 2.017 197 L HA -0.123 4.217 4.340 -0.000 0.000 0.208 197 L C 2.240 179.005 176.870 -0.175 0.000 1.073 197 L CA 2.203 56.922 54.840 -0.201 0.000 0.745 197 L CB -0.543 41.424 42.059 -0.153 0.000 0.894 197 L HN 0.336 nan 8.230 nan 0.000 0.432 198 K N -0.644 119.644 120.400 -0.187 0.000 2.103 198 K HA -0.170 4.150 4.320 -0.000 0.000 0.207 198 K C 2.154 178.681 176.600 -0.123 0.000 1.048 198 K CA 1.581 57.790 56.287 -0.130 0.000 0.930 198 K CB -0.375 32.062 32.500 -0.106 0.000 0.716 198 K HN 0.586 nan 8.250 nan 0.000 0.444 199 S N 0.619 116.200 115.700 -0.198 0.000 2.469 199 S HA -0.117 4.353 4.470 -0.000 0.000 0.238 199 S C 1.876 176.446 174.600 -0.049 0.000 0.998 199 S CA 1.548 59.684 58.200 -0.106 0.000 0.957 199 S CB -0.217 62.906 63.200 -0.129 0.000 0.764 199 S HN 0.312 nan 8.310 nan 0.000 0.514 200 S N 0.445 116.100 115.700 -0.075 0.000 2.517 200 S HA 0.353 4.823 4.470 -0.000 0.000 0.214 200 S C 0.546 175.126 174.600 -0.033 0.000 0.991 200 S CA -0.627 57.548 58.200 -0.042 0.000 0.906 200 S CB -0.605 62.563 63.200 -0.054 0.000 0.789 200 S HN 0.490 nan 8.310 nan 0.000 0.513 201 L N 2.328 123.527 121.223 -0.040 0.000 2.439 201 L HA 0.306 4.646 4.340 -0.000 0.000 0.269 201 L C 0.647 177.507 176.870 -0.016 0.000 1.179 201 L CA -0.354 54.468 54.840 -0.029 0.000 0.828 201 L CB 0.381 42.421 42.059 -0.033 0.000 1.106 201 L HN 0.269 nan 8.230 nan 0.000 0.467 202 E N 1.030 121.223 120.200 -0.012 0.000 2.409 202 E HA -0.016 4.334 4.350 -0.000 0.000 0.257 202 E C -0.234 176.364 176.600 -0.003 0.000 1.150 202 E CA -0.377 56.019 56.400 -0.005 0.000 0.942 202 E CB 0.444 30.141 29.700 -0.005 0.000 0.979 202 E HN 0.411 nan 8.360 nan 0.000 0.447 203 E N 0.319 120.520 120.200 0.001 0.000 2.652 203 E HA -0.077 4.273 4.350 -0.000 0.000 0.255 203 E C 0.770 177.370 176.600 0.001 0.000 0.952 203 E CA 1.323 57.725 56.400 0.003 0.000 0.947 203 E CB -0.190 29.512 29.700 0.004 0.000 0.912 203 E HN 0.654 nan 8.360 nan 0.000 0.489 204 G N 3.532 112.333 108.800 0.001 0.000 2.189 204 G HA2 -0.399 3.561 3.960 -0.000 0.000 0.267 204 G HA3 -0.399 3.561 3.960 -0.000 0.000 0.267 204 G C 0.217 175.115 174.900 -0.003 0.000 0.975 204 G CA 0.504 45.604 45.100 -0.000 0.000 0.644 204 G HN 0.638 nan 8.290 nan 0.000 0.537 205 E N 0.768 120.965 120.200 -0.005 0.000 2.259 205 E HA 0.520 4.870 4.350 -0.000 0.000 0.281 205 E C 0.050 176.644 176.600 -0.010 0.000 1.027 205 E CA -0.368 56.028 56.400 -0.008 0.000 0.838 205 E CB 0.500 30.194 29.700 -0.010 0.000 1.066 205 E HN 0.502 nan 8.360 nan 0.000 0.401 206 E N 2.411 122.605 120.200 -0.010 0.000 2.235 206 E HA 0.306 4.656 4.350 -0.000 0.000 0.265 206 E C -1.186 175.406 176.600 -0.014 0.000 0.940 206 E CA -1.052 55.341 56.400 -0.011 0.000 0.819 206 E CB 1.539 31.236 29.700 -0.006 0.000 1.206 206 E HN 0.302 nan 8.360 nan 0.000 0.409 207 L N 2.634 123.848 121.223 -0.015 0.000 2.276 207 L HA 0.223 4.563 4.340 -0.000 0.000 0.286 207 L C -0.641 176.222 176.870 -0.011 0.000 1.061 207 L CA -0.034 54.794 54.840 -0.019 0.000 0.807 207 L CB 0.275 42.317 42.059 -0.028 0.000 1.177 207 L HN 0.378 nan 8.230 nan 0.000 0.429 208 K N 5.184 125.577 120.400 -0.013 0.000 2.385 208 K HA 0.708 5.028 4.320 -0.000 0.000 0.229 208 K C -0.016 176.581 176.600 -0.006 0.000 1.089 208 K CA -0.061 56.222 56.287 -0.007 0.000 1.060 208 K CB 0.423 32.919 32.500 -0.008 0.000 1.698 208 K HN 0.826 nan 8.250 nan 0.000 0.469 209 A N 2.533 125.354 122.820 0.002 0.000 1.900 209 A HA -0.120 4.200 4.320 -0.000 0.000 0.251 209 A C -2.066 175.514 177.584 -0.007 0.000 1.334 209 A CA -0.307 51.735 52.037 0.008 0.000 0.728 209 A CB -1.464 17.545 19.000 0.016 0.000 1.197 209 A HN 0.693 nan 8.150 nan 0.000 0.278 210 P HA 0.350 nan 4.420 nan 0.000 0.276 210 P C -0.047 177.224 177.300 -0.048 0.000 1.261 210 P CA -0.240 62.833 63.100 -0.045 0.000 0.800 210 P CB 0.592 32.249 31.700 -0.071 0.000 1.066 211 E N 0.239 120.403 120.200 -0.061 0.000 2.313 211 E HA 0.439 4.789 4.350 -0.000 0.000 0.276 211 E C -0.308 176.219 176.600 -0.121 0.000 1.031 211 E CA -0.308 56.055 56.400 -0.062 0.000 0.857 211 E CB 0.514 30.182 29.700 -0.054 0.000 1.040 211 E HN 0.350 nan 8.360 nan 0.000 0.408 212 I N 1.573 122.051 120.570 -0.152 0.000 2.582 212 I HA 0.617 4.787 4.170 -0.000 0.000 0.292 212 I C -0.728 175.254 176.117 -0.224 0.000 1.066 212 I CA -0.799 60.299 61.300 -0.337 0.000 1.053 212 I CB 2.078 39.624 38.000 -0.756 0.000 1.241 212 I HN 0.502 nan 8.210 nan 0.000 0.421 213 A N 3.736 126.473 122.820 -0.137 0.000 2.549 213 A HA 0.918 5.238 4.320 -0.000 0.000 0.297 213 A C -0.811 176.917 177.584 0.241 0.000 1.061 213 A CA -0.482 51.644 52.037 0.149 0.000 0.690 213 A CB 2.031 21.132 19.000 0.168 0.000 1.287 213 A HN 0.751 nan 8.150 nan 0.000 0.402 214 S N 0.710 116.631 115.700 0.369 0.000 2.579 214 S HA 0.843 5.313 4.470 -0.000 0.000 0.272 214 S C -0.997 173.578 174.600 -0.041 0.000 1.141 214 S CA -0.544 57.808 58.200 0.254 0.000 0.843 214 S CB 1.405 64.799 63.200 0.324 0.000 1.122 214 S HN 1.683 nan 8.310 nan 0.000 0.468 215 I N 1.681 122.115 120.570 -0.226 0.000 2.722 215 I HA 0.678 4.848 4.170 -0.000 0.000 0.295 215 I C -1.095 174.938 176.117 -0.140 0.000 1.161 215 I CA -0.293 60.791 61.300 -0.361 0.000 1.032 215 I CB 2.311 39.765 38.000 -0.911 0.000 1.244 215 I HN 1.094 nan 8.210 nan 0.000 0.421 216 T N 3.241 117.759 114.554 -0.060 0.000 2.908 216 T HA 0.549 4.899 4.350 -0.000 0.000 0.290 216 T C -0.388 174.289 174.700 -0.038 0.000 1.034 216 T CA -0.753 61.314 62.100 -0.054 0.000 1.010 216 T CB 1.702 70.600 68.868 0.051 0.000 1.068 216 T HN 0.293 nan 8.240 nan 0.000 0.481 217 V N 2.377 122.257 119.914 -0.057 0.000 2.557 217 V HA 0.384 4.504 4.120 -0.000 0.000 0.301 217 V C 1.767 177.860 176.094 -0.001 0.000 1.026 217 V CA 1.668 63.947 62.300 -0.035 0.000 1.137 217 V CB -0.217 31.576 31.823 -0.050 0.000 0.917 217 V HN 1.520 nan 8.190 nan 0.000 0.484 218 G N 3.781 112.590 108.800 0.014 0.000 2.175 218 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.244 218 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.244 218 G C 0.110 175.062 174.900 0.087 0.000 0.982 218 G CA 0.071 45.193 45.100 0.036 0.000 0.641 218 G HN 0.621 nan 8.290 nan 0.000 0.527 219 N N -0.113 118.652 118.700 0.108 0.000 2.545 219 N HA 0.583 5.323 4.740 -0.000 0.000 0.289 219 N C -0.133 175.482 175.510 0.175 0.000 1.279 219 N CA -0.528 52.593 53.050 0.119 0.000 0.824 219 N CB 1.180 39.703 38.487 0.060 0.000 1.395 219 N HN 0.289 nan 8.380 nan 0.000 0.526 220 K N -0.010 120.426 120.400 0.059 0.000 2.132 220 K HA 0.315 4.635 4.320 -0.000 0.000 0.241 220 K C -0.487 176.094 176.600 -0.033 0.000 1.000 220 K CA -0.512 55.715 56.287 -0.101 0.000 0.911 220 K CB 0.685 33.072 32.500 -0.188 0.000 1.093 220 K HN 0.370 nan 8.250 nan 0.000 0.460 221 Y N 1.691 121.953 120.300 -0.063 0.000 2.702 221 Y HA -0.101 4.449 4.550 0.000 0.000 0.336 221 Y C 0.732 176.649 175.900 0.029 0.000 1.235 221 Y CA 0.550 58.659 58.100 0.014 0.000 1.492 221 Y CB 0.498 38.961 38.460 0.004 0.000 1.308 221 Y HN 0.442 nan 8.280 nan 0.000 0.589 222 R N 3.401 124.054 120.500 0.254 0.000 2.599 222 R HA 0.658 4.998 4.340 -0.000 0.000 0.295 222 R C -1.927 174.554 176.300 0.301 0.000 0.963 222 R CA -0.916 55.312 56.100 0.214 0.000 0.883 222 R CB 1.139 31.512 30.300 0.123 0.000 1.171 222 R HN 0.480 nan 8.270 nan 0.000 0.450 223 I N 3.346 124.047 120.570 0.218 0.000 2.353 223 I HA 0.206 4.376 4.170 -0.000 0.000 0.293 223 I C -0.474 175.797 176.117 0.257 0.000 0.992 223 I CA -0.702 60.731 61.300 0.221 0.000 1.268 223 I CB 0.746 38.813 38.000 0.112 0.000 1.387 223 I HN 0.475 nan 8.210 nan 0.000 0.478 224 Y N 4.976 125.302 120.300 0.043 0.000 2.442 224 Y HA 0.114 4.664 4.550 0.000 0.000 0.330 224 Y C 0.693 176.613 175.900 0.034 0.000 1.129 224 Y CA -0.912 57.212 58.100 0.040 0.000 1.365 224 Y CB -0.139 38.338 38.460 0.028 0.000 1.233 224 Y HN 0.578 nan 8.280 nan 0.000 0.529 225 D N 2.041 122.516 120.400 0.126 0.000 2.360 225 D HA -0.032 4.608 4.640 -0.000 0.000 0.242 225 D C 1.019 177.381 176.300 0.103 0.000 1.184 225 D CA -0.442 53.610 54.000 0.086 0.000 0.930 225 D CB 0.548 41.372 40.800 0.040 0.000 1.161 225 D HN 0.700 nan 8.370 nan 0.000 0.447 226 Q N 0.385 120.228 119.800 0.072 0.000 2.197 226 Q HA -0.280 4.060 4.340 -0.000 0.000 0.211 226 Q C 0.852 176.897 176.000 0.074 0.000 0.993 226 Q CA 1.393 57.236 55.803 0.066 0.000 0.883 226 Q CB -0.375 28.387 28.738 0.041 0.000 0.916 226 Q HN 0.512 nan 8.270 nan 0.000 0.418 227 E N 1.202 121.438 120.200 0.061 0.000 2.072 227 E HA -0.127 4.223 4.350 -0.000 0.000 0.190 227 E C 1.806 178.451 176.600 0.075 0.000 0.982 227 E CA 1.045 57.476 56.400 0.050 0.000 0.803 227 E CB -0.149 29.565 29.700 0.025 0.000 0.755 227 E HN 0.600 nan 8.360 nan 0.000 0.453 228 E N 0.728 120.987 120.200 0.098 0.000 2.150 228 E HA -0.113 4.237 4.350 -0.000 0.000 0.193 228 E C 2.044 178.864 176.600 0.367 0.000 0.985 228 E CA 0.662 57.156 56.400 0.157 0.000 0.814 228 E CB 0.288 30.013 29.700 0.042 0.000 0.752 228 E HN -0.024 nan 8.360 nan 0.000 0.466 229 V N 0.878 120.993 119.914 0.334 0.000 2.307 229 V HA -0.236 3.884 4.120 -0.000 0.000 0.245 229 V C 2.193 178.455 176.094 0.281 0.000 1.045 229 V CA 1.833 64.331 62.300 0.330 0.000 1.024 229 V CB -0.389 31.538 31.823 0.173 0.000 0.651 229 V HN 0.136 nan 8.190 nan 0.000 0.449 230 K N 0.466 120.963 120.400 0.162 0.000 2.113 230 K HA -0.189 4.131 4.320 -0.000 0.000 0.208 230 K C 2.024 178.669 176.600 0.074 0.000 1.047 230 K CA 1.402 57.748 56.287 0.099 0.000 0.928 230 K CB -0.341 32.192 32.500 0.055 0.000 0.716 230 K HN 0.378 nan 8.250 nan 0.000 0.446 231 K N -0.903 119.523 120.400 0.043 0.000 2.360 231 K HA -0.133 4.187 4.320 -0.000 0.000 0.201 231 K C 1.072 177.516 176.600 -0.261 0.000 1.046 231 K CA 1.057 57.265 56.287 -0.131 0.000 0.940 231 K CB -0.085 32.271 32.500 -0.239 0.000 0.748 231 K HN 0.159 nan 8.250 nan 0.000 0.465 232 F N 0.203 120.170 119.950 0.027 0.000 2.721 232 F HA 0.168 4.695 4.527 -0.000 0.000 0.301 232 F C 0.888 176.688 175.800 -0.001 0.000 1.096 232 F CA -0.278 57.731 58.000 0.015 0.000 1.308 232 F CB 0.239 39.248 39.000 0.016 0.000 1.086 232 F HN -0.178 nan 8.300 nan 0.000 0.587 233 L N 0.000 121.305 121.223 0.136 0.000 2.949 233 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 233 L CA 0.000 54.886 54.840 0.077 0.000 0.813 233 L CB 0.000 42.095 42.059 0.060 0.000 0.961 233 L HN 0.000 nan 8.230 nan 0.000 0.502