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 3cd2_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNQQKSLTLI VALTTSYGIG RSNSLPWKLK KEISYFKRVT SFVPTFDSFE DATA SEQUENCE SMNVVLMGRK TWESIPLQFR PLKGRINVVI TRNESLDLGN GIHSAKSLDH DATA SEQUENCE ALELLYRTYG SESSVQINRI FVIGGAQLYK AAMDHPKLDR IMATIIYKDI DATA SEQUENCE HCDVFFPLKF RDKEWSSVWK KEKHSDLESW VGTKVPHGKI NEDGFDYEFE DATA SEQUENCE MWTRDL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.313 176.300 0.022 0.000 1.140 1 M CA 0.000 55.259 55.300 -0.068 0.000 0.988 1 M CB 0.000 32.586 32.600 -0.024 0.000 1.302 2 N N -0.087 118.650 118.700 0.062 0.000 2.482 2 N HA 0.087 4.797 4.740 -0.051 0.000 0.179 2 N C -0.140 175.574 175.510 0.341 0.000 1.039 2 N CA 0.634 53.803 53.050 0.197 0.000 0.884 2 N CB 0.869 39.421 38.487 0.109 0.000 1.113 2 N HN 0.182 nan 8.380 nan 0.000 0.440 3 Q N 0.091 119.998 119.800 0.179 0.000 2.616 3 Q HA 0.176 4.485 4.340 -0.051 0.000 0.250 3 Q C -0.413 175.604 176.000 0.028 0.000 0.991 3 Q CA -0.306 55.625 55.803 0.214 0.000 0.707 3 Q CB 1.860 30.717 28.738 0.199 0.000 1.247 3 Q HN 0.159 nan 8.270 nan 0.000 0.491 4 Q N 2.063 121.801 119.800 -0.104 0.000 2.287 4 Q HA 0.175 4.484 4.340 -0.051 0.000 0.201 4 Q C -0.219 175.778 176.000 -0.004 0.000 0.946 4 Q CA 1.140 56.842 55.803 -0.169 0.000 0.868 4 Q CB 0.665 29.151 28.738 -0.421 0.000 0.967 4 Q HN 0.251 nan 8.270 nan 0.000 0.516 5 K N 0.234 120.703 120.400 0.115 0.000 2.148 5 K HA 0.446 4.735 4.320 -0.051 0.000 0.239 5 K C -0.418 176.237 176.600 0.091 0.000 1.018 5 K CA -0.524 55.824 56.287 0.102 0.000 0.923 5 K CB 1.247 33.821 32.500 0.124 0.000 1.117 5 K HN -0.028 nan 8.250 nan 0.000 0.477 6 S N 0.443 116.181 115.700 0.062 0.000 2.616 6 S HA 0.355 4.794 4.470 -0.051 0.000 0.277 6 S C -0.616 173.994 174.600 0.016 0.000 1.234 6 S CA -0.731 57.501 58.200 0.053 0.000 1.028 6 S CB 0.546 63.782 63.200 0.059 0.000 0.988 6 S HN 0.214 nan 8.310 nan 0.000 0.522 7 L N 2.286 123.514 121.223 0.008 0.000 2.343 7 L HA 0.520 4.829 4.340 -0.051 0.000 0.275 7 L C 0.213 177.068 176.870 -0.025 0.000 1.056 7 L CA 0.230 55.048 54.840 -0.037 0.000 0.804 7 L CB 1.665 43.696 42.059 -0.046 0.000 1.203 7 L HN 0.606 nan 8.230 nan 0.000 0.440 8 T N 3.543 118.051 114.554 -0.077 0.000 2.861 8 T HA 0.584 4.903 4.350 -0.051 0.000 0.287 8 T C -0.841 173.908 174.700 0.083 0.000 1.003 8 T CA -0.454 61.617 62.100 -0.049 0.000 0.977 8 T CB 1.505 70.300 68.868 -0.122 0.000 0.996 8 T HN 0.412 nan 8.240 nan 0.000 0.448 9 L N 3.712 125.001 121.223 0.111 0.000 2.329 9 L HA 0.765 5.074 4.340 -0.051 0.000 0.279 9 L C -1.130 175.846 176.870 0.176 0.000 1.014 9 L CA -1.020 53.922 54.840 0.170 0.000 0.814 9 L CB 1.218 43.309 42.059 0.053 0.000 1.257 9 L HN 0.698 nan 8.230 nan 0.000 0.424 10 I N 5.838 126.579 120.570 0.285 0.000 2.466 10 I HA 0.626 4.765 4.170 -0.051 0.000 0.289 10 I C -1.708 174.559 176.117 0.250 0.000 1.026 10 I CA -0.457 60.995 61.300 0.253 0.000 1.078 10 I CB 1.852 40.023 38.000 0.285 0.000 1.249 10 I HN 0.497 nan 8.210 nan 0.000 0.429 11 V N 6.570 126.545 119.914 0.102 0.000 3.188 11 V HA 0.928 5.017 4.120 -0.051 0.000 0.305 11 V C -1.413 174.722 176.094 0.068 0.000 1.232 11 V CA -0.249 62.085 62.300 0.057 0.000 1.043 11 V CB 2.284 33.917 31.823 -0.316 0.000 1.068 11 V HN 0.858 nan 8.190 nan 0.000 0.439 12 A N 4.900 127.787 122.820 0.111 0.000 2.353 12 A HA 0.890 5.179 4.320 -0.051 0.000 0.299 12 A C -1.059 176.580 177.584 0.092 0.000 1.089 12 A CA -0.377 51.698 52.037 0.064 0.000 0.736 12 A CB 1.020 20.074 19.000 0.091 0.000 1.195 12 A HN 1.726 nan 8.150 nan 0.000 0.447 13 L N 0.471 121.629 121.223 -0.108 0.000 2.415 13 L HA 0.957 5.266 4.340 -0.051 0.000 0.256 13 L C 0.071 176.825 176.870 -0.193 0.000 1.010 13 L CA -0.724 54.092 54.840 -0.040 0.000 0.826 13 L CB 1.896 43.876 42.059 -0.131 0.000 1.405 13 L HN 0.619 nan 8.230 nan 0.000 0.410 14 T N -3.059 111.443 114.554 -0.087 0.000 2.788 14 T HA 0.234 4.553 4.350 -0.051 0.000 0.280 14 T C 1.249 175.772 174.700 -0.294 0.000 0.984 14 T CA 0.183 62.188 62.100 -0.158 0.000 0.972 14 T CB 0.954 69.837 68.868 0.025 0.000 1.039 14 T HN 0.902 nan 8.240 nan 0.000 0.530 15 T N -1.420 112.948 114.554 -0.310 0.000 3.025 15 T HA -0.038 4.281 4.350 -0.051 0.000 0.270 15 T C 1.553 176.074 174.700 -0.298 0.000 1.126 15 T CA 0.854 62.733 62.100 -0.370 0.000 1.105 15 T CB -0.509 68.219 68.868 -0.233 0.000 0.884 15 T HN 0.496 nan 8.240 nan 0.000 0.522 16 S N 0.496 116.134 115.700 -0.102 0.000 2.572 16 S HA 0.309 4.748 4.470 -0.051 0.000 0.228 16 S C -0.341 174.472 174.600 0.355 0.000 0.963 16 S CA -0.764 57.513 58.200 0.129 0.000 0.939 16 S CB -0.588 62.724 63.200 0.188 0.000 0.804 16 S HN 0.596 nan 8.310 nan 0.000 0.480 17 Y N -0.490 119.895 120.300 0.142 0.000 4.409 17 Y HA -0.247 4.273 4.550 -0.050 0.000 0.228 17 Y C 1.039 177.150 175.900 0.352 0.000 1.108 17 Y CA 0.316 58.544 58.100 0.213 0.000 1.955 17 Y CB -2.244 36.364 38.460 0.247 0.000 1.615 17 Y HN 0.356 nan 8.280 nan 0.000 0.665 18 G N 0.897 109.903 108.800 0.342 0.000 2.380 18 G HA2 0.466 4.395 3.960 -0.051 0.000 0.262 18 G HA3 0.466 4.395 3.960 -0.051 0.000 0.262 18 G C 0.928 175.855 174.900 0.044 0.000 1.243 18 G CA -0.014 45.049 45.100 -0.062 0.000 0.865 18 G HN 0.651 nan 8.290 nan 0.000 0.513 19 I N 0.145 120.685 120.570 -0.050 0.000 4.456 19 I HA 0.526 4.665 4.170 -0.051 0.000 0.329 19 I C 0.763 176.756 176.117 -0.207 0.000 1.313 19 I CA -0.206 61.114 61.300 0.034 0.000 1.205 19 I CB 0.828 38.948 38.000 0.200 0.000 1.179 19 I HN 0.543 nan 8.210 nan 0.000 0.419 20 G N 1.129 109.749 108.800 -0.300 0.000 2.682 20 G HA2 0.755 4.684 3.960 -0.051 0.000 0.290 20 G HA3 0.755 4.684 3.960 -0.051 0.000 0.290 20 G C -1.861 172.833 174.900 -0.344 0.000 1.425 20 G CA -0.851 44.041 45.100 -0.347 0.000 0.807 20 G HN 0.214 nan 8.290 nan 0.000 0.482 21 R N -0.860 119.465 120.500 -0.292 0.000 2.808 21 R HA 0.484 4.793 4.340 -0.051 0.000 0.254 21 R C -0.195 176.002 176.300 -0.171 0.000 1.145 21 R CA 0.276 56.234 56.100 -0.235 0.000 1.066 21 R CB 0.310 30.466 30.300 -0.239 0.000 1.268 21 R HN 1.221 nan 8.270 nan 0.000 0.447 22 S N 4.077 119.705 115.700 -0.120 0.000 3.631 22 S HA -0.174 4.265 4.470 -0.051 0.000 0.366 22 S C -0.058 174.484 174.600 -0.097 0.000 0.993 22 S CA 1.010 59.159 58.200 -0.085 0.000 1.167 22 S CB -1.415 61.748 63.200 -0.063 0.000 0.909 22 S HN 0.875 nan 8.310 nan 0.000 0.478 23 N N -0.830 117.806 118.700 -0.108 0.000 2.696 23 N HA -0.192 4.517 4.740 -0.051 0.000 0.249 23 N C -0.100 175.330 175.510 -0.134 0.000 1.090 23 N CA 1.501 54.487 53.050 -0.107 0.000 0.716 23 N CB -0.898 37.543 38.487 -0.076 0.000 1.020 23 N HN 0.737 nan 8.380 nan 0.000 0.548 24 S N -0.956 114.640 115.700 -0.173 0.000 2.806 24 S HA 0.707 5.146 4.470 -0.051 0.000 0.306 24 S C -1.233 173.169 174.600 -0.330 0.000 1.167 24 S CA -0.677 57.394 58.200 -0.215 0.000 0.847 24 S CB 1.220 64.315 63.200 -0.175 0.000 1.216 24 S HN 0.081 nan 8.310 nan 0.000 0.532 25 L N 3.228 124.196 121.223 -0.425 0.000 2.272 25 L HA 0.514 4.823 4.340 -0.051 0.000 0.289 25 L C -1.515 174.918 176.870 -0.729 0.000 1.032 25 L CA -1.950 52.426 54.840 -0.773 0.000 0.810 25 L CB 1.113 42.668 42.059 -0.840 0.000 1.205 25 L HN 0.459 nan 8.230 nan 0.000 0.422 26 P HA -0.108 nan 4.420 nan 0.000 0.229 26 P C -0.703 176.518 177.300 -0.131 0.000 1.150 26 P CA 0.834 63.747 63.100 -0.311 0.000 0.765 26 P CB -0.127 31.475 31.700 -0.163 0.000 0.783 27 W N 0.502 121.697 121.300 -0.175 0.000 3.017 27 W HA 0.621 5.251 4.660 -0.050 0.000 0.341 27 W C -0.765 175.590 176.519 -0.273 0.000 1.180 27 W CA -1.500 55.649 57.345 -0.326 0.000 1.097 27 W CB 0.723 29.780 29.460 -0.672 0.000 1.468 27 W HN -0.335 nan 8.180 nan 0.000 0.584 28 K N 2.083 122.511 120.400 0.047 0.000 2.626 28 K HA 0.531 4.820 4.320 -0.051 0.000 0.223 28 K C -1.779 174.829 176.600 0.013 0.000 0.992 28 K CA -0.588 55.719 56.287 0.034 0.000 1.024 28 K CB 0.884 33.405 32.500 0.034 0.000 1.225 28 K HN 0.438 nan 8.250 nan 0.000 0.498 29 L N 4.066 125.306 121.223 0.027 0.000 2.324 29 L HA 0.301 4.611 4.340 -0.051 0.000 0.274 29 L C 1.261 178.147 176.870 0.026 0.000 1.012 29 L CA -0.210 54.621 54.840 -0.016 0.000 0.859 29 L CB 1.366 43.308 42.059 -0.196 0.000 1.224 29 L HN 0.713 nan 8.230 nan 0.000 0.429 30 K N 2.370 122.804 120.400 0.057 0.000 2.057 30 K HA -0.114 4.176 4.320 -0.051 0.000 0.207 30 K C 1.309 177.962 176.600 0.087 0.000 1.049 30 K CA 1.418 57.740 56.287 0.059 0.000 0.931 30 K CB 0.414 32.951 32.500 0.062 0.000 0.714 30 K HN 0.474 nan 8.250 nan 0.000 0.440 31 K N 0.255 120.741 120.400 0.142 0.000 2.167 31 K HA -0.092 4.197 4.320 -0.051 0.000 0.203 31 K C 2.037 178.785 176.600 0.246 0.000 1.052 31 K CA 0.566 56.980 56.287 0.210 0.000 0.956 31 K CB 0.057 32.710 32.500 0.255 0.000 0.735 31 K HN 0.150 nan 8.250 nan 0.000 0.451 32 E N 1.440 121.721 120.200 0.135 0.000 2.031 32 E HA -0.164 4.155 4.350 -0.051 0.000 0.193 32 E C 1.923 178.615 176.600 0.155 0.000 0.994 32 E CA 1.008 57.433 56.400 0.041 0.000 0.800 32 E CB 0.044 29.544 29.700 -0.334 0.000 0.752 32 E HN 0.099 nan 8.360 nan 0.000 0.447 33 I N 1.199 121.821 120.570 0.088 0.000 2.361 33 I HA -0.192 3.947 4.170 -0.051 0.000 0.251 33 I C 2.294 178.491 176.117 0.133 0.000 1.133 33 I CA 0.952 62.298 61.300 0.077 0.000 1.413 33 I CB -1.232 36.742 38.000 -0.043 0.000 1.073 33 I HN -0.020 nan 8.210 nan 0.000 0.424 34 S N -0.024 115.741 115.700 0.109 0.000 2.387 34 S HA -0.198 4.242 4.470 -0.051 0.000 0.226 34 S C 2.001 176.655 174.600 0.090 0.000 1.026 34 S CA 0.773 59.020 58.200 0.079 0.000 0.972 34 S CB -0.576 62.672 63.200 0.079 0.000 0.814 34 S HN 0.489 nan 8.310 nan 0.000 0.477 35 Y N 1.975 122.274 120.300 -0.002 0.000 2.181 35 Y HA -0.167 4.332 4.550 -0.085 0.000 0.288 35 Y C 1.935 177.776 175.900 -0.100 0.000 1.146 35 Y CA 1.209 59.235 58.100 -0.124 0.000 1.164 35 Y CB -0.647 37.630 38.460 -0.305 0.000 0.982 35 Y HN 0.228 nan 8.280 nan 0.000 0.515 36 F N 1.553 121.464 119.950 -0.065 0.000 2.025 36 F HA -0.291 4.206 4.527 -0.049 0.000 0.297 36 F C 2.603 178.252 175.800 -0.252 0.000 1.132 36 F CA 2.706 60.607 58.000 -0.165 0.000 1.191 36 F CB -0.843 38.127 39.000 -0.050 0.000 0.963 36 F HN 0.071 nan 8.300 nan 0.000 0.481 37 K N 0.419 120.722 120.400 -0.163 0.000 2.052 37 K HA -0.318 3.971 4.320 -0.051 0.000 0.215 37 K C 2.478 178.896 176.600 -0.302 0.000 1.053 37 K CA 2.212 58.356 56.287 -0.238 0.000 0.934 37 K CB -0.513 31.943 32.500 -0.073 0.000 0.717 37 K HN 0.372 nan 8.250 nan 0.000 0.450 38 R N 0.195 120.546 120.500 -0.248 0.000 2.088 38 R HA -0.153 4.156 4.340 -0.051 0.000 0.232 38 R C 2.147 178.274 176.300 -0.288 0.000 1.136 38 R CA 2.197 58.163 56.100 -0.223 0.000 0.926 38 R CB -0.530 29.659 30.300 -0.184 0.000 0.837 38 R HN 0.170 nan 8.270 nan 0.000 0.429 39 V N 0.747 120.372 119.914 -0.482 0.000 2.252 39 V HA -0.283 3.806 4.120 -0.051 0.000 0.249 39 V C 2.460 178.255 176.094 -0.498 0.000 1.056 39 V CA 2.463 64.482 62.300 -0.468 0.000 1.022 39 V CB -0.943 30.478 31.823 -0.670 0.000 0.641 39 V HN 0.722 nan 8.190 nan 0.000 0.445 40 T N -3.354 110.702 114.554 -0.831 0.000 3.085 40 T HA -0.023 4.296 4.350 -0.051 0.000 0.263 40 T C 1.666 176.096 174.700 -0.451 0.000 1.127 40 T CA 1.248 62.737 62.100 -1.018 0.000 1.103 40 T CB 0.040 68.148 68.868 -1.267 0.000 0.921 40 T HN 0.406 nan 8.240 nan 0.000 0.510 41 S N 0.326 115.856 115.700 -0.283 0.000 2.483 41 S HA 0.318 4.757 4.470 -0.051 0.000 0.221 41 S C 0.240 174.794 174.600 -0.078 0.000 1.030 41 S CA -0.753 57.359 58.200 -0.147 0.000 0.925 41 S CB -0.307 62.819 63.200 -0.123 0.000 0.795 41 S HN 0.591 nan 8.310 nan 0.000 0.511 42 F N 3.517 123.359 119.950 -0.181 0.000 2.608 42 F HA 0.357 4.910 4.527 0.043 0.000 0.380 42 F C -0.459 175.266 175.800 -0.126 0.000 1.083 42 F CA 0.025 57.936 58.000 -0.150 0.000 1.266 42 F CB 0.341 39.239 39.000 -0.170 0.000 1.076 42 F HN -0.177 nan 8.300 nan 0.000 0.574 43 V N 7.407 126.611 119.914 -1.184 0.000 2.817 43 V HA 0.282 4.371 4.120 -0.051 0.000 0.303 43 V C -2.236 173.253 176.094 -1.008 0.000 1.151 43 V CA -1.699 60.032 62.300 -0.948 0.000 0.929 43 V CB 2.117 33.687 31.823 -0.423 0.000 1.030 43 V HN 0.670 nan 8.190 nan 0.000 0.427 44 P HA 0.028 nan 4.420 nan 0.000 0.263 44 P C 1.173 178.388 177.300 -0.143 0.000 1.175 44 P CA 0.507 63.417 63.100 -0.317 0.000 0.761 44 P CB 0.401 32.036 31.700 -0.108 0.000 0.794 45 T N 0.894 115.433 114.554 -0.024 0.000 2.570 45 T HA -0.325 3.994 4.350 -0.051 0.000 0.266 45 T C 1.522 176.273 174.700 0.085 0.000 1.071 45 T CA 1.462 63.552 62.100 -0.016 0.000 1.172 45 T CB -1.528 67.373 68.868 0.054 0.000 0.864 45 T HN 0.308 nan 8.240 nan 0.000 0.421 46 F N 3.070 123.109 119.950 0.149 0.000 2.176 46 F HA -0.178 4.316 4.527 -0.056 0.000 0.301 46 F C 1.553 177.580 175.800 0.378 0.000 1.071 46 F CA 2.026 60.221 58.000 0.325 0.000 1.289 46 F CB -0.347 38.734 39.000 0.136 0.000 1.028 46 F HN 0.183 nan 8.300 nan 0.000 0.494 47 D N -1.220 119.326 120.400 0.243 0.000 2.360 47 D HA 0.026 4.635 4.640 -0.051 0.000 0.210 47 D C 2.085 178.403 176.300 0.029 0.000 1.047 47 D CA 0.550 54.619 54.000 0.115 0.000 0.854 47 D CB 0.041 40.890 40.800 0.081 0.000 0.936 47 D HN 0.183 nan 8.370 nan 0.000 0.514 48 S N 0.521 116.168 115.700 -0.088 0.000 2.571 48 S HA -0.085 4.354 4.470 -0.051 0.000 0.245 48 S C 1.317 175.742 174.600 -0.292 0.000 0.976 48 S CA 0.515 58.561 58.200 -0.257 0.000 0.954 48 S CB -0.257 62.707 63.200 -0.394 0.000 0.756 48 S HN 0.235 nan 8.310 nan 0.000 0.535 49 F N 1.335 121.192 119.950 -0.154 0.000 2.123 49 F HA 0.094 4.592 4.527 -0.048 0.000 0.289 49 F C 2.532 178.269 175.800 -0.105 0.000 1.099 49 F CA 0.735 58.650 58.000 -0.141 0.000 1.234 49 F CB -0.366 38.512 39.000 -0.204 0.000 1.034 49 F HN 0.160 nan 8.300 nan 0.000 0.479 50 E N -0.301 119.962 120.200 0.104 0.000 2.140 50 E HA 0.033 4.353 4.350 -0.051 0.000 0.191 50 E C 0.345 176.951 176.600 0.010 0.000 0.973 50 E CA 0.486 56.911 56.400 0.041 0.000 0.829 50 E CB 0.162 29.876 29.700 0.023 0.000 0.781 50 E HN 0.203 nan 8.360 nan 0.000 0.466 51 S N 0.321 116.010 115.700 -0.019 0.000 2.646 51 S HA 0.517 4.956 4.470 -0.051 0.000 0.276 51 S C -0.187 174.363 174.600 -0.083 0.000 1.222 51 S CA -0.458 57.711 58.200 -0.051 0.000 1.014 51 S CB 1.869 65.028 63.200 -0.068 0.000 0.991 51 S HN 0.050 nan 8.310 nan 0.000 0.533 52 M N 1.710 121.255 119.600 -0.091 0.000 2.550 52 M HA 0.418 4.867 4.480 -0.051 0.000 0.292 52 M C -1.138 175.106 176.300 -0.092 0.000 1.221 52 M CA -0.752 54.489 55.300 -0.099 0.000 0.873 52 M CB 2.054 34.590 32.600 -0.106 0.000 1.727 52 M HN 0.583 nan 8.290 nan 0.000 0.459 53 N N 0.183 118.852 118.700 -0.052 0.000 2.491 53 N HA 0.689 5.398 4.740 -0.051 0.000 0.279 53 N C -1.412 174.111 175.510 0.020 0.000 1.236 53 N CA -0.446 52.620 53.050 0.027 0.000 0.982 53 N CB 1.256 39.858 38.487 0.193 0.000 1.194 53 N HN 0.317 nan 8.380 nan 0.000 0.582 54 V N 0.349 120.323 119.914 0.099 0.000 2.735 54 V HA 0.412 4.502 4.120 -0.051 0.000 0.310 54 V C -0.509 175.688 176.094 0.172 0.000 1.061 54 V CA -0.809 61.524 62.300 0.055 0.000 0.913 54 V CB 2.241 34.032 31.823 -0.054 0.000 1.005 54 V HN 0.256 nan 8.190 nan 0.000 0.428 55 V N 6.178 126.165 119.914 0.122 0.000 2.350 55 V HA 0.525 4.614 4.120 -0.051 0.000 0.285 55 V C -0.569 175.599 176.094 0.123 0.000 1.014 55 V CA -0.269 62.124 62.300 0.156 0.000 0.831 55 V CB 1.482 33.371 31.823 0.110 0.000 1.000 55 V HN 0.674 nan 8.190 nan 0.000 0.433 56 L N 7.657 128.955 121.223 0.124 0.000 2.322 56 L HA 0.767 5.076 4.340 -0.051 0.000 0.281 56 L C -0.127 176.791 176.870 0.081 0.000 1.014 56 L CA -0.368 54.514 54.840 0.071 0.000 0.815 56 L CB 1.549 43.628 42.059 0.033 0.000 1.247 56 L HN 0.688 nan 8.230 nan 0.000 0.421 57 M N 1.120 120.755 119.600 0.058 0.000 2.622 57 M HA 0.806 5.255 4.480 -0.051 0.000 0.276 57 M C -0.591 175.719 176.300 0.016 0.000 1.265 57 M CA -0.631 54.697 55.300 0.047 0.000 0.850 57 M CB 2.154 34.827 32.600 0.121 0.000 1.720 57 M HN 0.434 nan 8.290 nan 0.000 0.465 58 G N 0.495 109.290 108.800 -0.008 0.000 2.451 58 G HA2 0.358 4.287 3.960 -0.051 0.000 0.303 58 G HA3 0.358 4.287 3.960 -0.051 0.000 0.303 58 G C 0.271 175.195 174.900 0.038 0.000 1.166 58 G CA -0.661 44.432 45.100 -0.012 0.000 0.884 58 G HN 0.917 nan 8.290 nan 0.000 0.514 59 R N 0.452 120.972 120.500 0.032 0.000 2.134 59 R HA -0.151 4.158 4.340 -0.051 0.000 0.248 59 R C 2.258 178.636 176.300 0.130 0.000 1.143 59 R CA 1.910 58.057 56.100 0.078 0.000 0.957 59 R CB -0.238 30.084 30.300 0.036 0.000 0.867 59 R HN 0.619 nan 8.270 nan 0.000 0.441 60 K N -1.119 119.316 120.400 0.059 0.000 2.097 60 K HA -0.063 4.226 4.320 -0.051 0.000 0.205 60 K C 2.086 178.700 176.600 0.024 0.000 1.050 60 K CA 1.783 58.089 56.287 0.031 0.000 0.938 60 K CB -0.085 32.409 32.500 -0.010 0.000 0.718 60 K HN 0.199 nan 8.250 nan 0.000 0.442 61 T N 0.750 115.321 114.554 0.028 0.000 2.777 61 T HA -0.175 4.144 4.350 -0.051 0.000 0.266 61 T C 1.201 175.935 174.700 0.057 0.000 1.040 61 T CA 0.918 63.022 62.100 0.006 0.000 1.141 61 T CB -0.223 68.634 68.868 -0.018 0.000 0.868 61 T HN 0.465 nan 8.240 nan 0.000 0.444 62 W N 2.337 123.614 121.300 -0.039 0.000 2.338 62 W HA -0.153 4.475 4.660 -0.053 0.000 0.304 62 W C 1.582 178.088 176.519 -0.021 0.000 1.212 62 W CA 1.371 58.705 57.345 -0.019 0.000 1.264 62 W CB -0.190 29.263 29.460 -0.012 0.000 1.142 62 W HN 0.409 nan 8.180 nan 0.000 0.512 63 E N 0.058 120.251 120.200 -0.013 0.000 2.268 63 E HA -0.141 4.178 4.350 -0.051 0.000 0.195 63 E C 2.287 178.795 176.600 -0.154 0.000 0.995 63 E CA 1.409 57.748 56.400 -0.102 0.000 0.836 63 E CB -0.205 29.501 29.700 0.010 0.000 0.763 63 E HN 0.068 nan 8.360 nan 0.000 0.491 64 S N 0.557 116.178 115.700 -0.132 0.000 2.406 64 S HA 0.060 4.499 4.470 -0.051 0.000 0.224 64 S C 0.944 175.451 174.600 -0.155 0.000 1.030 64 S CA 0.043 58.164 58.200 -0.132 0.000 0.958 64 S CB 0.097 63.226 63.200 -0.119 0.000 0.811 64 S HN 0.147 nan 8.310 nan 0.000 0.489 65 I N 3.698 124.152 120.570 -0.192 0.000 2.742 65 I HA 0.035 4.174 4.170 -0.051 0.000 0.287 65 I C -2.418 173.603 176.117 -0.160 0.000 1.186 65 I CA -1.686 59.510 61.300 -0.174 0.000 1.417 65 I CB 0.132 37.998 38.000 -0.223 0.000 1.377 65 I HN -0.038 nan 8.210 nan 0.000 0.556 66 P HA -0.161 nan 4.420 nan 0.000 0.255 66 P C 0.625 177.859 177.300 -0.109 0.000 1.151 66 P CA 0.109 63.195 63.100 -0.024 0.000 0.767 66 P CB 0.349 32.157 31.700 0.179 0.000 0.736 67 L N 4.808 125.926 121.223 -0.174 0.000 2.351 67 L HA -0.213 4.096 4.340 -0.051 0.000 0.220 67 L C 2.013 178.764 176.870 -0.199 0.000 1.127 67 L CA 1.771 56.490 54.840 -0.202 0.000 0.786 67 L CB -0.916 41.044 42.059 -0.163 0.000 0.914 67 L HN 0.456 nan 8.230 nan 0.000 0.443 68 Q N -3.281 116.357 119.800 -0.271 0.000 2.389 68 Q HA -0.072 4.237 4.340 -0.051 0.000 0.204 68 Q C 0.939 176.663 176.000 -0.460 0.000 0.944 68 Q CA 0.903 56.461 55.803 -0.408 0.000 0.908 68 Q CB -0.208 28.176 28.738 -0.590 0.000 1.002 68 Q HN 0.417 nan 8.270 nan 0.000 0.493 69 F N 0.633 120.529 119.950 -0.089 0.000 2.661 69 F HA 0.412 4.912 4.527 -0.045 0.000 0.306 69 F C 0.240 175.987 175.800 -0.089 0.000 1.094 69 F CA -0.632 57.327 58.000 -0.069 0.000 1.254 69 F CB 0.804 39.767 39.000 -0.061 0.000 1.040 69 F HN -0.099 nan 8.300 nan 0.000 0.562 70 R N 1.690 122.181 120.500 -0.015 0.000 2.387 70 R HA 0.444 4.753 4.340 -0.051 0.000 0.314 70 R C -2.558 173.739 176.300 -0.005 0.000 0.958 70 R CA -1.750 54.264 56.100 -0.143 0.000 0.846 70 R CB 1.026 31.009 30.300 -0.529 0.000 1.147 70 R HN -0.151 nan 8.270 nan 0.000 0.447 71 P HA 0.080 nan 4.420 nan 0.000 0.274 71 P C -0.534 176.870 177.300 0.174 0.000 1.237 71 P CA -0.389 62.868 63.100 0.262 0.000 0.793 71 P CB 0.621 32.511 31.700 0.317 0.000 0.977 72 L N 1.445 122.786 121.223 0.196 0.000 2.562 72 L HA 0.031 4.340 4.340 -0.051 0.000 0.271 72 L C 1.138 178.070 176.870 0.103 0.000 1.167 72 L CA 0.265 55.191 54.840 0.143 0.000 0.917 72 L CB -0.477 41.676 42.059 0.156 0.000 1.187 72 L HN 0.308 nan 8.230 nan 0.000 0.482 73 K N 2.463 122.915 120.400 0.085 0.000 2.401 73 K HA 0.201 4.491 4.320 -0.051 0.000 0.278 73 K C 1.122 177.734 176.600 0.020 0.000 1.018 73 K CA 0.632 56.953 56.287 0.057 0.000 0.981 73 K CB 0.638 33.176 32.500 0.062 0.000 0.933 73 K HN 0.851 nan 8.250 nan 0.000 0.477 74 G N 2.289 111.095 108.800 0.010 0.000 2.184 74 G HA2 -0.318 3.611 3.960 -0.051 0.000 0.264 74 G HA3 -0.318 3.611 3.960 -0.051 0.000 0.264 74 G C -0.099 174.783 174.900 -0.030 0.000 0.975 74 G CA 0.235 45.324 45.100 -0.018 0.000 0.642 74 G HN 0.563 nan 8.290 nan 0.000 0.536 75 R N -0.756 119.737 120.500 -0.013 0.000 2.686 75 R HA 0.652 4.961 4.340 -0.051 0.000 0.286 75 R C 0.173 176.473 176.300 0.000 0.000 0.969 75 R CA -1.023 55.065 56.100 -0.020 0.000 0.898 75 R CB 1.491 31.776 30.300 -0.025 0.000 1.183 75 R HN 0.182 nan 8.270 nan 0.000 0.456 76 I N 2.400 122.948 120.570 -0.036 0.000 2.581 76 I HA -0.013 4.126 4.170 -0.051 0.000 0.285 76 I C 0.131 176.270 176.117 0.036 0.000 1.129 76 I CA 0.507 61.789 61.300 -0.030 0.000 1.397 76 I CB 0.095 37.976 38.000 -0.199 0.000 1.399 76 I HN 0.345 nan 8.210 nan 0.000 0.537 77 N N 6.161 124.911 118.700 0.083 0.000 2.438 77 N HA 0.449 5.158 4.740 -0.051 0.000 0.282 77 N C -1.123 174.435 175.510 0.079 0.000 1.037 77 N CA -0.380 52.728 53.050 0.098 0.000 0.942 77 N CB 2.345 40.916 38.487 0.139 0.000 1.136 77 N HN 0.208 nan 8.380 nan 0.000 0.481 78 V N 2.745 122.687 119.914 0.047 0.000 2.569 78 V HA 0.254 4.343 4.120 -0.051 0.000 0.301 78 V C -0.044 176.020 176.094 -0.049 0.000 1.044 78 V CA -0.853 61.455 62.300 0.013 0.000 0.874 78 V CB 1.916 33.755 31.823 0.027 0.000 1.002 78 V HN 0.291 nan 8.190 nan 0.000 0.424 79 V N 5.476 125.301 119.914 -0.147 0.000 2.439 79 V HA 0.450 4.539 4.120 -0.051 0.000 0.282 79 V C 0.061 176.095 176.094 -0.100 0.000 1.039 79 V CA -0.561 61.641 62.300 -0.163 0.000 0.913 79 V CB 1.639 33.221 31.823 -0.401 0.000 0.983 79 V HN 0.581 nan 8.190 nan 0.000 0.460 80 I N 4.081 124.617 120.570 -0.057 0.000 2.325 80 I HA 0.477 4.616 4.170 -0.051 0.000 0.291 80 I C 0.285 176.374 176.117 -0.047 0.000 1.019 80 I CA 0.563 61.839 61.300 -0.041 0.000 1.302 80 I CB 1.011 38.999 38.000 -0.019 0.000 1.401 80 I HN 0.753 nan 8.210 nan 0.000 0.485 81 T N 6.458 120.980 114.554 -0.054 0.000 3.193 81 T HA 0.365 4.684 4.350 -0.051 0.000 0.332 81 T C 0.846 175.513 174.700 -0.056 0.000 1.208 81 T CA -0.535 61.534 62.100 -0.051 0.000 1.080 81 T CB 1.359 70.190 68.868 -0.061 0.000 1.180 81 T HN 0.652 nan 8.240 nan 0.000 0.469 82 R N 2.303 122.776 120.500 -0.044 0.000 2.055 82 R HA 0.159 4.468 4.340 -0.051 0.000 0.226 82 R C 0.483 176.756 176.300 -0.046 0.000 1.135 82 R CA 0.403 56.474 56.100 -0.049 0.000 0.959 82 R CB -0.065 30.214 30.300 -0.035 0.000 0.854 82 R HN 0.456 nan 8.270 nan 0.000 0.431 83 N N 2.559 121.239 118.700 -0.034 0.000 2.739 83 N HA -0.039 4.670 4.740 -0.051 0.000 0.266 83 N C -0.826 174.664 175.510 -0.034 0.000 1.168 83 N CA 0.406 53.439 53.050 -0.029 0.000 1.055 83 N CB 0.522 38.998 38.487 -0.018 0.000 1.393 83 N HN 0.249 nan 8.380 nan 0.000 0.514 84 E N 1.509 121.684 120.200 -0.042 0.000 2.518 84 E HA 0.186 4.505 4.350 -0.051 0.000 0.240 84 E C -0.459 176.117 176.600 -0.041 0.000 0.996 84 E CA -0.314 56.058 56.400 -0.048 0.000 0.768 84 E CB 0.448 30.110 29.700 -0.063 0.000 1.329 84 E HN 0.284 nan 8.360 nan 0.000 0.408 85 S N 3.785 119.466 115.700 -0.032 0.000 2.527 85 S HA 0.090 4.529 4.470 -0.051 0.000 0.225 85 S C 0.923 175.508 174.600 -0.025 0.000 1.046 85 S CA -0.018 58.167 58.200 -0.025 0.000 0.929 85 S CB 0.048 63.237 63.200 -0.018 0.000 0.851 85 S HN 0.509 nan 8.310 nan 0.000 0.565 86 L N 2.096 123.305 121.223 -0.023 0.000 2.495 86 L HA 0.630 4.939 4.340 -0.051 0.000 0.248 86 L C -1.025 175.829 176.870 -0.027 0.000 1.229 86 L CA -1.097 53.730 54.840 -0.021 0.000 0.942 86 L CB -0.750 41.303 42.059 -0.011 0.000 1.242 86 L HN 0.006 nan 8.230 nan 0.000 0.484 87 D N 1.791 122.161 120.400 -0.049 0.000 2.357 87 D HA 0.304 4.913 4.640 -0.051 0.000 0.242 87 D C -0.646 175.621 176.300 -0.055 0.000 1.153 87 D CA -0.095 53.858 54.000 -0.078 0.000 0.918 87 D CB 0.999 41.714 40.800 -0.141 0.000 1.181 87 D HN 0.445 nan 8.370 nan 0.000 0.435 88 L N 2.358 123.556 121.223 -0.042 0.000 2.305 88 L HA 0.747 5.056 4.340 -0.051 0.000 0.284 88 L C -0.162 176.702 176.870 -0.011 0.000 1.013 88 L CA -0.029 54.817 54.840 0.010 0.000 0.819 88 L CB 0.278 42.384 42.059 0.078 0.000 1.227 88 L HN 0.685 nan 8.230 nan 0.000 0.417 89 G N 3.708 112.494 108.800 -0.022 0.000 2.443 89 G HA2 0.126 4.056 3.960 -0.051 0.000 0.303 89 G HA3 0.126 4.056 3.960 -0.051 0.000 0.303 89 G C -1.345 173.526 174.900 -0.048 0.000 1.613 89 G CA -0.874 44.202 45.100 -0.039 0.000 0.879 89 G HN 0.645 nan 8.290 nan 0.000 0.632 90 N N 0.983 119.666 118.700 -0.029 0.000 2.949 90 N HA 0.457 5.166 4.740 -0.051 0.000 0.243 90 N C 0.955 176.426 175.510 -0.064 0.000 1.113 90 N CA 0.120 53.151 53.050 -0.031 0.000 0.980 90 N CB 1.263 39.748 38.487 -0.004 0.000 1.256 90 N HN 1.520 nan 8.380 nan 0.000 0.508 91 G N 1.713 110.439 108.800 -0.123 0.000 2.182 91 G HA2 -0.262 3.667 3.960 -0.051 0.000 0.248 91 G HA3 -0.262 3.667 3.960 -0.051 0.000 0.248 91 G C -0.143 174.520 174.900 -0.395 0.000 1.042 91 G CA -0.302 44.667 45.100 -0.219 0.000 0.775 91 G HN 0.508 nan 8.290 nan 0.000 0.501 92 I N 2.086 122.447 120.570 -0.348 0.000 2.354 92 I HA 0.369 4.508 4.170 -0.051 0.000 0.286 92 I C 0.784 176.681 176.117 -0.368 0.000 1.007 92 I CA -1.178 59.920 61.300 -0.337 0.000 1.167 92 I CB 0.727 38.585 38.000 -0.237 0.000 1.320 92 I HN 0.095 nan 8.210 nan 0.000 0.458 93 H N 3.588 122.610 119.070 -0.079 0.000 2.597 93 H HA 0.409 4.933 4.556 -0.052 0.000 0.370 93 H C -0.209 175.034 175.328 -0.141 0.000 1.281 93 H CA -0.315 55.687 56.048 -0.076 0.000 1.422 93 H CB 1.518 31.273 29.762 -0.012 0.000 1.524 93 H HN 0.482 nan 8.280 nan 0.000 0.607 94 S N -0.879 114.832 115.700 0.018 0.000 2.569 94 S HA 0.697 5.136 4.470 -0.051 0.000 0.280 94 S C -1.395 173.190 174.600 -0.025 0.000 1.111 94 S CA -0.263 57.900 58.200 -0.062 0.000 0.887 94 S CB 1.573 64.719 63.200 -0.090 0.000 1.095 94 S HN 0.929 nan 8.310 nan 0.000 0.476 95 A N 2.160 124.955 122.820 -0.043 0.000 2.594 95 A HA 0.553 4.842 4.320 -0.051 0.000 0.296 95 A C -0.018 177.529 177.584 -0.062 0.000 1.061 95 A CA -0.612 51.408 52.037 -0.029 0.000 0.689 95 A CB 1.050 20.055 19.000 0.008 0.000 1.280 95 A HN 0.885 nan 8.150 nan 0.000 0.406 96 K N 0.177 120.494 120.400 -0.138 0.000 2.487 96 K HA 0.278 4.567 4.320 -0.051 0.000 0.192 96 K C 0.381 176.944 176.600 -0.062 0.000 1.027 96 K CA 1.113 57.301 56.287 -0.164 0.000 1.054 96 K CB -0.096 32.236 32.500 -0.280 0.000 0.824 96 K HN 1.328 nan 8.250 nan 0.000 0.510 97 S N -1.232 114.488 115.700 0.034 0.000 2.627 97 S HA 0.119 4.558 4.470 -0.051 0.000 0.268 97 S C 0.176 174.843 174.600 0.111 0.000 1.130 97 S CA -0.946 57.315 58.200 0.102 0.000 0.819 97 S CB 0.539 63.849 63.200 0.184 0.000 1.100 97 S HN -0.014 nan 8.310 nan 0.000 0.465 98 L N 1.470 122.746 121.223 0.088 0.000 2.042 98 L HA 0.036 4.345 4.340 -0.051 0.000 0.210 98 L C 2.035 178.942 176.870 0.062 0.000 1.076 98 L CA 2.168 57.036 54.840 0.047 0.000 0.749 98 L CB -0.997 41.089 42.059 0.044 0.000 0.893 98 L HN 0.853 nan 8.230 nan 0.000 0.432 99 D N -1.984 118.493 120.400 0.128 0.000 2.183 99 D HA -0.166 4.444 4.640 -0.051 0.000 0.203 99 D C 1.952 178.260 176.300 0.013 0.000 0.969 99 D CA 0.972 55.033 54.000 0.101 0.000 0.842 99 D CB 0.064 40.916 40.800 0.086 0.000 0.957 99 D HN 0.525 nan 8.370 nan 0.000 0.484 100 H N 0.316 119.403 119.070 0.028 0.000 2.403 100 H HA 0.067 4.592 4.556 -0.052 0.000 0.298 100 H C 2.077 177.390 175.328 -0.024 0.000 1.059 100 H CA 1.026 57.079 56.048 0.007 0.000 1.363 100 H CB 0.265 30.028 29.762 0.003 0.000 1.410 100 H HN 0.066 nan 8.280 nan 0.000 0.528 101 A N 1.295 124.171 122.820 0.093 0.000 1.902 101 A HA -0.104 4.185 4.320 -0.051 0.000 0.217 101 A C 2.615 180.141 177.584 -0.098 0.000 1.181 101 A CA 0.919 52.949 52.037 -0.011 0.000 0.623 101 A CB -0.811 18.174 19.000 -0.025 0.000 0.818 101 A HN 0.241 nan 8.150 nan 0.000 0.443 102 L N -0.545 120.613 121.223 -0.109 0.000 2.056 102 L HA -0.185 4.124 4.340 -0.051 0.000 0.207 102 L C 2.653 179.403 176.870 -0.200 0.000 1.078 102 L CA 1.750 56.438 54.840 -0.254 0.000 0.749 102 L CB -0.517 41.479 42.059 -0.105 0.000 0.901 102 L HN 0.609 nan 8.230 nan 0.000 0.433 103 E N 0.806 121.002 120.200 -0.008 0.000 2.158 103 E HA -0.199 4.120 4.350 -0.051 0.000 0.191 103 E C 1.973 178.588 176.600 0.025 0.000 0.982 103 E CA 0.860 57.302 56.400 0.070 0.000 0.823 103 E CB -0.410 29.322 29.700 0.053 0.000 0.766 103 E HN 0.240 nan 8.360 nan 0.000 0.468 104 L N 1.109 122.323 121.223 -0.015 0.000 1.955 104 L HA -0.136 4.174 4.340 -0.051 0.000 0.213 104 L C 2.164 178.993 176.870 -0.069 0.000 1.072 104 L CA 2.066 56.883 54.840 -0.039 0.000 0.755 104 L CB -1.387 40.648 42.059 -0.039 0.000 0.888 104 L HN 0.345 nan 8.230 nan 0.000 0.432 105 L N -1.393 119.761 121.223 -0.115 0.000 2.043 105 L HA -0.288 4.021 4.340 -0.051 0.000 0.212 105 L C 2.659 179.577 176.870 0.080 0.000 1.075 105 L CA 1.570 56.386 54.840 -0.040 0.000 0.752 105 L CB -0.996 40.899 42.059 -0.274 0.000 0.891 105 L HN 0.295 nan 8.230 nan 0.000 0.432 106 Y N -0.612 119.715 120.300 0.045 0.000 2.421 106 Y HA -0.121 4.398 4.550 -0.052 0.000 0.292 106 Y C 2.713 178.622 175.900 0.014 0.000 1.136 106 Y CA 0.767 58.888 58.100 0.035 0.000 1.255 106 Y CB -0.528 37.943 38.460 0.019 0.000 0.991 106 Y HN 0.119 nan 8.280 nan 0.000 0.552 107 R N -0.534 120.034 120.500 0.113 0.000 2.173 107 R HA -0.040 4.269 4.340 -0.051 0.000 0.208 107 R C 1.397 177.668 176.300 -0.048 0.000 1.035 107 R CA 1.436 57.555 56.100 0.031 0.000 1.004 107 R CB 0.099 30.407 30.300 0.013 0.000 0.917 107 R HN 0.262 nan 8.270 nan 0.000 0.462 108 T N -0.801 113.672 114.554 -0.135 0.000 2.939 108 T HA -0.004 4.315 4.350 -0.051 0.000 0.254 108 T C 0.304 174.697 174.700 -0.513 0.000 1.041 108 T CA 0.757 62.619 62.100 -0.398 0.000 1.142 108 T CB -0.108 68.400 68.868 -0.600 0.000 0.874 108 T HN 0.169 nan 8.240 nan 0.000 0.452 109 Y N 2.476 122.776 120.300 -0.000 0.000 2.832 109 Y HA 0.599 5.120 4.550 -0.048 0.000 0.372 109 Y C 1.050 176.978 175.900 0.048 0.000 1.238 109 Y CA -1.223 56.890 58.100 0.022 0.000 1.713 109 Y CB -0.166 38.300 38.460 0.009 0.000 1.809 109 Y HN 0.153 nan 8.280 nan 0.000 0.472 110 G N -0.394 108.455 108.800 0.082 0.000 2.461 110 G HA2 0.298 4.227 3.960 -0.051 0.000 0.329 110 G HA3 0.298 4.227 3.960 -0.051 0.000 0.329 110 G C 0.803 175.729 174.900 0.044 0.000 1.170 110 G CA -0.357 44.779 45.100 0.061 0.000 0.935 110 G HN 0.389 nan 8.290 nan 0.000 0.492 111 S N -0.574 115.145 115.700 0.033 0.000 2.448 111 S HA -0.260 4.179 4.470 -0.051 0.000 0.247 111 S C 1.734 176.343 174.600 0.016 0.000 1.033 111 S CA 1.980 60.193 58.200 0.023 0.000 1.003 111 S CB -0.259 62.948 63.200 0.012 0.000 0.786 111 S HN 0.680 nan 8.310 nan 0.000 0.495 112 E N 1.923 122.128 120.200 0.009 0.000 2.015 112 E HA -0.032 4.287 4.350 -0.051 0.000 0.191 112 E C 0.829 177.433 176.600 0.006 0.000 0.991 112 E CA 0.724 57.124 56.400 -0.000 0.000 0.802 112 E CB -0.645 29.048 29.700 -0.013 0.000 0.759 112 E HN 0.497 nan 8.360 nan 0.000 0.447 113 S N 0.153 115.858 115.700 0.009 0.000 2.571 113 S HA -0.056 4.383 4.470 -0.051 0.000 0.298 113 S C 1.167 175.799 174.600 0.053 0.000 1.280 113 S CA 0.465 58.684 58.200 0.031 0.000 1.052 113 S CB 0.451 63.694 63.200 0.071 0.000 0.799 113 S HN 0.406 nan 8.310 nan 0.000 0.501 114 S N 2.191 117.927 115.700 0.060 0.000 2.503 114 S HA 0.135 4.574 4.470 -0.051 0.000 0.217 114 S C 0.285 174.929 174.600 0.075 0.000 0.999 114 S CA -0.257 57.975 58.200 0.053 0.000 0.914 114 S CB 0.075 63.301 63.200 0.044 0.000 0.782 114 S HN 0.434 nan 8.310 nan 0.000 0.520 115 V N 2.852 122.842 119.914 0.126 0.000 2.398 115 V HA 0.525 4.615 4.120 -0.051 0.000 0.286 115 V C -0.755 175.453 176.094 0.191 0.000 1.026 115 V CA -0.631 61.761 62.300 0.153 0.000 0.868 115 V CB 1.430 33.376 31.823 0.205 0.000 0.982 115 V HN 0.264 nan 8.190 nan 0.000 0.443 116 Q N 3.674 123.531 119.800 0.094 0.000 2.375 116 Q HA 0.620 4.929 4.340 -0.051 0.000 0.271 116 Q C -0.746 175.250 176.000 -0.006 0.000 1.074 116 Q CA -0.669 55.178 55.803 0.073 0.000 0.808 116 Q CB 3.106 31.878 28.738 0.057 0.000 1.327 116 Q HN 0.668 nan 8.270 nan 0.000 0.441 117 I N 1.535 122.096 120.570 -0.015 0.000 2.581 117 I HA 0.105 4.244 4.170 -0.051 0.000 0.288 117 I C 1.605 177.704 176.117 -0.030 0.000 1.047 117 I CA 0.075 61.337 61.300 -0.062 0.000 1.374 117 I CB 0.654 38.619 38.000 -0.058 0.000 1.423 117 I HN 0.679 nan 8.210 nan 0.000 0.549 118 N N 4.355 123.020 118.700 -0.058 0.000 2.531 118 N HA 0.212 4.921 4.740 -0.051 0.000 0.223 118 N C 0.293 175.763 175.510 -0.066 0.000 1.023 118 N CA -0.104 52.905 53.050 -0.069 0.000 1.124 118 N CB 0.576 38.996 38.487 -0.112 0.000 1.427 118 N HN 0.468 nan 8.380 nan 0.000 0.558 119 R N 0.233 120.685 120.500 -0.081 0.000 2.778 119 R HA 0.566 4.875 4.340 -0.051 0.000 0.277 119 R C -0.954 175.247 176.300 -0.166 0.000 0.977 119 R CA -0.580 55.434 56.100 -0.144 0.000 0.950 119 R CB 2.358 32.526 30.300 -0.220 0.000 1.165 119 R HN 0.257 nan 8.270 nan 0.000 0.474 120 I N 2.315 122.716 120.570 -0.282 0.000 2.418 120 I HA 0.372 4.511 4.170 -0.051 0.000 0.287 120 I C -1.029 174.855 176.117 -0.388 0.000 1.008 120 I CA -0.529 60.641 61.300 -0.216 0.000 1.104 120 I CB 1.192 39.114 38.000 -0.131 0.000 1.264 120 I HN 0.317 nan 8.210 nan 0.000 0.438 121 F N 4.980 124.953 119.950 0.039 0.000 2.495 121 F HA 0.533 5.029 4.527 -0.053 0.000 0.327 121 F C 0.009 175.853 175.800 0.072 0.000 1.103 121 F CA -0.954 57.087 58.000 0.068 0.000 0.949 121 F CB 2.013 41.043 39.000 0.050 0.000 1.142 121 F HN 0.001 nan 8.300 nan 0.000 0.457 122 V N 4.788 124.876 119.914 0.290 0.000 2.370 122 V HA 0.238 4.327 4.120 -0.051 0.000 0.283 122 V C 0.644 176.950 176.094 0.353 0.000 1.023 122 V CA -0.454 61.991 62.300 0.241 0.000 0.857 122 V CB 1.253 33.206 31.823 0.216 0.000 0.985 122 V HN 0.791 nan 8.190 nan 0.000 0.443 123 I N 1.834 122.575 120.570 0.284 0.000 4.018 123 I HA 0.790 4.929 4.170 -0.051 0.000 0.337 123 I C 0.752 176.954 176.117 0.142 0.000 1.327 123 I CA 0.414 61.913 61.300 0.332 0.000 1.100 123 I CB 0.356 38.591 38.000 0.391 0.000 1.025 123 I HN 0.737 nan 8.210 nan 0.000 0.396 124 G N 0.107 108.765 108.800 -0.238 0.000 2.353 124 G HA2 0.307 4.236 3.960 -0.051 0.000 0.424 124 G HA3 0.307 4.236 3.960 -0.051 0.000 0.424 124 G C -0.405 174.233 174.900 -0.438 0.000 1.320 124 G CA -0.555 44.080 45.100 -0.775 0.000 0.995 124 G HN 0.454 nan 8.290 nan 0.000 0.580 125 G N -1.203 107.361 108.800 -0.392 0.000 2.695 125 G HA2 0.708 4.637 3.960 -0.051 0.000 0.213 125 G HA3 0.708 4.637 3.960 -0.051 0.000 0.213 125 G C 1.666 176.297 174.900 -0.448 0.000 1.406 125 G CA 1.257 46.099 45.100 -0.431 0.000 1.049 125 G HN 1.949 nan 8.290 nan 0.000 0.573 126 A N -1.060 121.697 122.820 -0.105 0.000 1.884 126 A HA -0.213 4.076 4.320 -0.051 0.000 0.219 126 A C 2.284 179.870 177.584 0.003 0.000 1.197 126 A CA 2.503 54.582 52.037 0.069 0.000 0.637 126 A CB -0.933 18.100 19.000 0.056 0.000 0.827 126 A HN 0.636 nan 8.150 nan 0.000 0.450 127 Q N -1.329 118.445 119.800 -0.044 0.000 2.096 127 Q HA -0.117 4.192 4.340 -0.051 0.000 0.204 127 Q C 2.086 178.063 176.000 -0.038 0.000 0.982 127 Q CA 1.360 57.143 55.803 -0.032 0.000 0.850 127 Q CB -0.182 28.536 28.738 -0.032 0.000 0.901 127 Q HN 0.670 nan 8.270 nan 0.000 0.422 128 L N -0.352 120.818 121.223 -0.088 0.000 2.313 128 L HA -0.131 4.178 4.340 -0.051 0.000 0.214 128 L C 1.650 178.526 176.870 0.010 0.000 1.119 128 L CA 1.093 55.895 54.840 -0.064 0.000 0.809 128 L CB -0.294 41.691 42.059 -0.124 0.000 0.933 128 L HN 0.312 nan 8.230 nan 0.000 0.449 129 Y N 0.710 121.006 120.300 -0.006 0.000 2.163 129 Y HA -0.263 4.256 4.550 -0.053 0.000 0.288 129 Y C 2.710 178.536 175.900 -0.123 0.000 1.136 129 Y CA 1.485 59.563 58.100 -0.038 0.000 1.147 129 Y CB -0.636 37.789 38.460 -0.059 0.000 0.987 129 Y HN 0.151 nan 8.280 nan 0.000 0.509 130 K N 0.040 120.462 120.400 0.037 0.000 2.063 130 K HA -0.183 4.106 4.320 -0.051 0.000 0.208 130 K C 2.219 178.822 176.600 0.006 0.000 1.048 130 K CA 1.407 57.672 56.287 -0.035 0.000 0.928 130 K CB -0.261 32.218 32.500 -0.035 0.000 0.713 130 K HN 0.217 nan 8.250 nan 0.000 0.442 131 A N 0.622 123.465 122.820 0.038 0.000 1.897 131 A HA 0.014 4.303 4.320 -0.051 0.000 0.215 131 A C 2.305 179.953 177.584 0.107 0.000 1.181 131 A CA 1.522 53.599 52.037 0.067 0.000 0.620 131 A CB -0.776 18.263 19.000 0.064 0.000 0.821 131 A HN 0.458 nan 8.150 nan 0.000 0.443 132 A N -0.564 122.318 122.820 0.104 0.000 1.877 132 A HA -0.142 4.147 4.320 -0.051 0.000 0.216 132 A C 2.134 179.795 177.584 0.128 0.000 1.186 132 A CA 2.051 54.162 52.037 0.122 0.000 0.620 132 A CB -0.535 18.551 19.000 0.145 0.000 0.822 132 A HN 0.393 nan 8.150 nan 0.000 0.443 133 M N 0.207 119.849 119.600 0.069 0.000 2.144 133 M HA -0.148 4.301 4.480 -0.051 0.000 0.260 133 M C 1.045 177.384 176.300 0.065 0.000 1.067 133 M CA 1.397 56.711 55.300 0.023 0.000 1.095 133 M CB -1.425 31.103 32.600 -0.120 0.000 1.365 133 M HN 0.358 nan 8.290 nan 0.000 0.406 134 D N -1.583 118.860 120.400 0.073 0.000 2.347 134 D HA -0.026 4.584 4.640 -0.051 0.000 0.213 134 D C 0.525 176.889 176.300 0.108 0.000 0.985 134 D CA 0.274 54.321 54.000 0.079 0.000 0.879 134 D CB -0.313 40.520 40.800 0.056 0.000 0.919 134 D HN 0.439 nan 8.370 nan 0.000 0.526 135 H N 1.669 120.770 119.070 0.052 0.000 2.848 135 H HA 0.036 4.561 4.556 -0.050 0.000 0.341 135 H C -1.249 174.112 175.328 0.055 0.000 1.060 135 H CA -1.061 55.019 56.048 0.052 0.000 1.444 135 H CB 1.448 31.242 29.762 0.053 0.000 1.446 135 H HN -0.135 nan 8.280 nan 0.000 0.583 136 P HA -0.096 nan 4.420 nan 0.000 0.234 136 P C 0.340 177.724 177.300 0.140 0.000 1.167 136 P CA 0.909 64.025 63.100 0.026 0.000 0.763 136 P CB 0.426 32.080 31.700 -0.076 0.000 0.835 137 K N -0.678 119.948 120.400 0.376 0.000 2.358 137 K HA 0.180 4.469 4.320 -0.051 0.000 0.197 137 K C 0.700 177.403 176.600 0.171 0.000 1.025 137 K CA -0.406 56.038 56.287 0.261 0.000 1.104 137 K CB 0.194 32.855 32.500 0.267 0.000 0.855 137 K HN 0.208 nan 8.250 nan 0.000 0.531 138 L N 3.555 124.889 121.223 0.186 0.000 2.315 138 L HA 0.060 4.369 4.340 -0.051 0.000 0.283 138 L C 0.215 177.164 176.870 0.132 0.000 1.089 138 L CA 0.937 55.862 54.840 0.142 0.000 0.833 138 L CB 0.643 42.800 42.059 0.164 0.000 1.170 138 L HN 0.184 nan 8.230 nan 0.000 0.442 139 D N 4.278 124.738 120.400 0.101 0.000 2.520 139 D HA 0.085 4.695 4.640 -0.051 0.000 0.223 139 D C 0.390 176.743 176.300 0.088 0.000 1.186 139 D CA -0.178 53.845 54.000 0.039 0.000 0.821 139 D CB 0.682 41.478 40.800 -0.007 0.000 1.072 139 D HN 0.427 nan 8.370 nan 0.000 0.518 140 R N 0.272 120.864 120.500 0.153 0.000 2.604 140 R HA 0.611 4.920 4.340 -0.051 0.000 0.281 140 R C -1.572 174.773 176.300 0.075 0.000 1.020 140 R CA -0.627 55.535 56.100 0.104 0.000 0.899 140 R CB 1.752 31.964 30.300 -0.146 0.000 1.205 140 R HN -0.059 nan 8.270 nan 0.000 0.450 141 I N 4.634 125.239 120.570 0.059 0.000 2.436 141 I HA 0.345 4.484 4.170 -0.051 0.000 0.289 141 I C -0.421 175.674 176.117 -0.036 0.000 1.010 141 I CA -0.869 60.339 61.300 -0.153 0.000 1.098 141 I CB 1.964 39.564 38.000 -0.667 0.000 1.266 141 I HN 0.373 nan 8.210 nan 0.000 0.434 142 M N 6.163 125.758 119.600 -0.008 0.000 2.080 142 M HA 0.537 4.986 4.480 -0.051 0.000 0.350 142 M C -0.261 176.124 176.300 0.141 0.000 1.143 142 M CA -0.424 54.946 55.300 0.116 0.000 1.064 142 M CB 0.684 33.379 32.600 0.159 0.000 1.429 142 M HN 0.588 nan 8.290 nan 0.000 0.418 143 A N 2.620 125.559 122.820 0.198 0.000 2.365 143 A HA 0.861 5.150 4.320 -0.051 0.000 0.318 143 A C -0.260 177.465 177.584 0.234 0.000 1.091 143 A CA -0.528 51.597 52.037 0.147 0.000 0.763 143 A CB 1.048 20.095 19.000 0.078 0.000 1.248 143 A HN 0.612 nan 8.150 nan 0.000 0.442 144 T N 3.834 118.474 114.554 0.144 0.000 2.772 144 T HA 0.499 4.818 4.350 -0.051 0.000 0.288 144 T C -0.152 174.461 174.700 -0.144 0.000 0.994 144 T CA -0.168 61.970 62.100 0.063 0.000 0.951 144 T CB 0.234 69.140 68.868 0.063 0.000 0.933 144 T HN 0.430 nan 8.240 nan 0.000 0.447 145 I N 4.170 124.627 120.570 -0.189 0.000 2.359 145 I HA 0.465 4.604 4.170 -0.051 0.000 0.294 145 I C -0.026 175.824 176.117 -0.446 0.000 0.987 145 I CA -0.890 60.185 61.300 -0.375 0.000 1.225 145 I CB 1.228 38.957 38.000 -0.453 0.000 1.366 145 I HN 0.571 nan 8.210 nan 0.000 0.466 146 I N 6.213 126.477 120.570 -0.510 0.000 2.330 146 I HA 0.194 4.334 4.170 -0.051 0.000 0.289 146 I C -0.647 175.253 176.117 -0.362 0.000 1.001 146 I CA -0.636 60.449 61.300 -0.359 0.000 1.193 146 I CB 0.870 38.589 38.000 -0.468 0.000 1.345 146 I HN 0.412 nan 8.210 nan 0.000 0.461 147 Y N 5.959 126.232 120.300 -0.046 0.000 2.903 147 Y HA 0.348 4.865 4.550 -0.055 0.000 0.387 147 Y C 0.408 176.292 175.900 -0.028 0.000 1.189 147 Y CA -0.201 57.872 58.100 -0.045 0.000 1.856 147 Y CB -0.079 38.345 38.460 -0.060 0.000 1.917 147 Y HN 0.445 nan 8.280 nan 0.000 0.448 148 K N 0.805 121.254 120.400 0.081 0.000 2.527 148 K HA 0.221 4.510 4.320 -0.051 0.000 0.260 148 K C -1.757 174.890 176.600 0.078 0.000 0.937 148 K CA -0.804 55.522 56.287 0.064 0.000 0.826 148 K CB 1.636 34.152 32.500 0.026 0.000 1.359 148 K HN 0.238 nan 8.250 nan 0.000 0.434 149 D N 4.043 124.493 120.400 0.083 0.000 2.479 149 D HA 0.288 4.897 4.640 -0.051 0.000 0.247 149 D C -0.773 175.614 176.300 0.145 0.000 1.119 149 D CA -0.427 53.638 54.000 0.109 0.000 0.922 149 D CB 0.250 41.105 40.800 0.092 0.000 1.014 149 D HN 0.259 nan 8.370 nan 0.000 0.510 150 I N 1.835 122.519 120.570 0.190 0.000 2.713 150 I HA 0.187 4.326 4.170 -0.051 0.000 0.300 150 I C 0.767 177.011 176.117 0.212 0.000 1.009 150 I CA -0.750 60.684 61.300 0.222 0.000 1.305 150 I CB 0.974 39.171 38.000 0.327 0.000 1.430 150 I HN 0.446 nan 8.210 nan 0.000 0.546 151 H N 4.023 123.161 119.070 0.114 0.000 2.690 151 H HA 0.358 4.883 4.556 -0.051 0.000 0.314 151 H C -1.314 174.039 175.328 0.042 0.000 1.069 151 H CA -0.181 55.921 56.048 0.090 0.000 1.436 151 H CB 0.740 30.548 29.762 0.076 0.000 1.462 151 H HN 0.622 nan 8.280 nan 0.000 0.511 152 C N 4.111 123.073 119.300 -0.563 0.000 2.779 152 C HA 0.148 4.578 4.460 -0.051 0.000 0.314 152 C C 0.870 175.464 174.990 -0.659 0.000 1.231 152 C CA -0.635 58.047 59.018 -0.559 0.000 1.652 152 C CB 1.920 29.348 27.740 -0.521 0.000 2.198 152 C HN 0.969 nan 8.230 nan 0.000 0.483 153 D N -0.486 119.604 120.400 -0.518 0.000 2.520 153 D HA 0.119 4.728 4.640 -0.051 0.000 0.223 153 D C -0.433 175.722 176.300 -0.241 0.000 1.186 153 D CA 0.314 54.167 54.000 -0.244 0.000 0.821 153 D CB 0.202 40.941 40.800 -0.101 0.000 1.072 153 D HN 0.271 nan 8.370 nan 0.000 0.518 154 V N 1.214 120.816 119.914 -0.519 0.000 2.487 154 V HA 0.542 4.632 4.120 -0.051 0.000 0.298 154 V C -0.974 174.718 176.094 -0.670 0.000 1.028 154 V CA -0.708 61.381 62.300 -0.352 0.000 0.860 154 V CB 1.182 32.894 31.823 -0.185 0.000 0.991 154 V HN -0.076 nan 8.190 nan 0.000 0.427 155 F N 2.903 122.909 119.950 0.092 0.000 2.561 155 F HA 0.597 5.093 4.527 -0.051 0.000 0.321 155 F C -0.295 175.615 175.800 0.183 0.000 1.065 155 F CA -0.985 57.109 58.000 0.157 0.000 0.934 155 F CB 1.698 40.775 39.000 0.129 0.000 1.215 155 F HN 0.446 nan 8.300 nan 0.000 0.471 156 F N 5.129 125.262 119.950 0.305 0.000 2.456 156 F HA 0.320 4.818 4.527 -0.048 0.000 0.358 156 F C -1.215 174.649 175.800 0.107 0.000 1.095 156 F CA -1.997 56.116 58.000 0.190 0.000 1.216 156 F CB 0.971 40.091 39.000 0.200 0.000 1.125 156 F HN 0.263 nan 8.300 nan 0.000 0.549 157 P HA -0.050 nan 4.420 nan 0.000 0.230 157 P C -0.418 176.674 177.300 -0.348 0.000 1.158 157 P CA 1.017 63.870 63.100 -0.411 0.000 0.769 157 P CB 0.536 32.014 31.700 -0.369 0.000 0.807 158 L N -0.651 120.340 121.223 -0.387 0.000 2.464 158 L HA 0.377 4.686 4.340 -0.051 0.000 0.266 158 L C -0.477 176.282 176.870 -0.185 0.000 0.965 158 L CA -0.796 53.872 54.840 -0.287 0.000 0.833 158 L CB 2.360 44.159 42.059 -0.433 0.000 1.296 158 L HN -0.389 nan 8.230 nan 0.000 0.405 159 K N 5.703 125.902 120.400 -0.335 0.000 2.480 159 K HA 0.081 4.370 4.320 -0.051 0.000 0.241 159 K C 0.808 177.315 176.600 -0.154 0.000 1.261 159 K CA -0.069 55.875 56.287 -0.572 0.000 1.193 159 K CB -0.238 31.974 32.500 -0.480 0.000 1.598 159 K HN 0.591 nan 8.250 nan 0.000 0.278 160 F N -0.165 119.588 119.950 -0.329 0.000 2.236 160 F HA -0.161 4.334 4.527 -0.054 0.000 0.302 160 F C 1.246 176.890 175.800 -0.260 0.000 1.073 160 F CA 0.840 58.547 58.000 -0.488 0.000 1.336 160 F CB -0.256 38.134 39.000 -1.016 0.000 1.040 160 F HN 0.055 nan 8.300 nan 0.000 0.507 161 R N 0.170 120.272 120.500 -0.664 0.000 2.334 161 R HA 0.135 4.444 4.340 -0.051 0.000 0.216 161 R C -0.613 175.676 176.300 -0.019 0.000 0.905 161 R CA -0.083 55.673 56.100 -0.574 0.000 1.064 161 R CB -0.265 29.470 30.300 -0.941 0.000 1.046 161 R HN 0.255 nan 8.270 nan 0.000 0.508 162 D N 0.659 121.127 120.400 0.114 0.000 2.253 162 D HA 0.050 4.660 4.640 -0.051 0.000 0.249 162 D C 0.730 177.157 176.300 0.212 0.000 1.049 162 D CA -0.338 53.763 54.000 0.168 0.000 0.929 162 D CB 1.156 42.048 40.800 0.153 0.000 1.176 162 D HN -0.226 nan 8.370 nan 0.000 0.437 163 K N 1.290 121.784 120.400 0.156 0.000 2.127 163 K HA -0.267 4.022 4.320 -0.051 0.000 0.208 163 K C 1.358 178.024 176.600 0.109 0.000 1.047 163 K CA 1.638 58.005 56.287 0.134 0.000 0.927 163 K CB 0.083 32.636 32.500 0.088 0.000 0.716 163 K HN 0.606 nan 8.250 nan 0.000 0.450 164 E N -1.340 118.898 120.200 0.063 0.000 2.209 164 E HA -0.202 4.117 4.350 -0.051 0.000 0.196 164 E C 0.890 177.372 176.600 -0.196 0.000 0.993 164 E CA 1.177 57.519 56.400 -0.098 0.000 0.819 164 E CB -0.300 29.292 29.700 -0.180 0.000 0.745 164 E HN 0.483 nan 8.360 nan 0.000 0.477 165 W N 1.483 122.886 121.300 0.172 0.000 2.966 165 W HA 0.215 4.845 4.660 -0.050 0.000 0.406 165 W C 1.673 178.382 176.519 0.317 0.000 1.027 165 W CA 0.150 57.657 57.345 0.270 0.000 1.930 165 W CB 0.707 30.393 29.460 0.377 0.000 1.144 165 W HN 0.102 nan 8.180 nan 0.000 0.626 166 S N -0.932 115.001 115.700 0.388 0.000 2.474 166 S HA -0.159 4.280 4.470 -0.051 0.000 0.235 166 S C 1.775 176.526 174.600 0.252 0.000 0.997 166 S CA 1.280 59.683 58.200 0.337 0.000 0.949 166 S CB -0.556 62.792 63.200 0.247 0.000 0.766 166 S HN 0.176 nan 8.310 nan 0.000 0.517 167 S N 0.189 116.009 115.700 0.199 0.000 2.503 167 S HA 0.233 4.672 4.470 -0.051 0.000 0.217 167 S C 1.471 176.153 174.600 0.137 0.000 0.999 167 S CA 0.262 58.538 58.200 0.127 0.000 0.914 167 S CB -0.147 63.094 63.200 0.069 0.000 0.782 167 S HN 0.346 nan 8.310 nan 0.000 0.520 168 V N -0.506 119.549 119.914 0.236 0.000 2.627 168 V HA 0.271 4.361 4.120 -0.051 0.000 0.239 168 V C 0.271 176.358 176.094 -0.013 0.000 1.077 168 V CA 0.068 62.440 62.300 0.119 0.000 1.103 168 V CB -0.350 31.633 31.823 0.267 0.000 0.802 168 V HN 0.530 nan 8.190 nan 0.000 0.482 169 W N 2.146 123.675 121.300 0.382 0.000 2.322 169 W HA 0.500 5.127 4.660 -0.055 0.000 0.307 169 W C -0.013 176.768 176.519 0.437 0.000 1.220 169 W CA -0.389 57.214 57.345 0.429 0.000 1.210 169 W CB 0.628 30.415 29.460 0.545 0.000 1.223 169 W HN -0.076 nan 8.180 nan 0.000 0.511 170 K N 3.224 123.917 120.400 0.490 0.000 2.324 170 K HA 0.321 4.610 4.320 -0.051 0.000 0.253 170 K C -0.915 175.667 176.600 -0.029 0.000 0.932 170 K CA -1.373 55.036 56.287 0.203 0.000 0.799 170 K CB 2.134 34.680 32.500 0.077 0.000 1.154 170 K HN 0.393 nan 8.250 nan 0.000 0.425 171 K N 3.131 123.233 120.400 -0.496 0.000 2.267 171 K HA 0.090 4.379 4.320 -0.051 0.000 0.282 171 K C -0.309 176.032 176.600 -0.433 0.000 1.078 171 K CA -0.270 55.422 56.287 -0.992 0.000 0.903 171 K CB 0.649 32.195 32.500 -1.589 0.000 1.111 171 K HN 0.346 nan 8.250 nan 0.000 0.475 172 E N 3.441 123.455 120.200 -0.310 0.000 2.390 172 E HA 0.012 4.331 4.350 -0.051 0.000 0.261 172 E C -0.398 176.139 176.600 -0.106 0.000 1.076 172 E CA -0.219 56.092 56.400 -0.148 0.000 0.905 172 E CB 0.762 30.403 29.700 -0.097 0.000 0.984 172 E HN 0.605 nan 8.360 nan 0.000 0.427 173 K N 2.063 122.433 120.400 -0.050 0.000 2.326 173 K HA 0.033 4.322 4.320 -0.051 0.000 0.275 173 K C 1.061 177.667 176.600 0.011 0.000 1.018 173 K CA -0.394 55.889 56.287 -0.006 0.000 0.962 173 K CB 0.866 33.371 32.500 0.008 0.000 0.953 173 K HN 0.489 nan 8.250 nan 0.000 0.475 174 H N 2.149 121.164 119.070 -0.092 0.000 2.394 174 H HA -0.192 4.330 4.556 -0.057 0.000 0.297 174 H C 1.767 177.038 175.328 -0.094 0.000 1.113 174 H CA 2.524 58.487 56.048 -0.142 0.000 1.277 174 H CB 0.170 29.679 29.762 -0.421 0.000 1.370 174 H HN 0.895 nan 8.280 nan 0.000 0.506 175 S N -0.165 115.537 115.700 0.003 0.000 2.399 175 S HA -0.129 4.310 4.470 -0.051 0.000 0.231 175 S C 1.677 176.263 174.600 -0.023 0.000 1.022 175 S CA 1.498 59.696 58.200 -0.004 0.000 0.983 175 S CB -0.026 63.191 63.200 0.029 0.000 0.803 175 S HN 0.362 nan 8.310 nan 0.000 0.480 176 D N 1.234 121.625 120.400 -0.017 0.000 2.194 176 D HA 0.059 4.668 4.640 -0.051 0.000 0.204 176 D C 1.904 178.215 176.300 0.019 0.000 0.964 176 D CA 0.775 54.783 54.000 0.012 0.000 0.846 176 D CB -0.378 40.427 40.800 0.008 0.000 0.962 176 D HN 0.458 nan 8.370 nan 0.000 0.490 177 L N 1.218 122.405 121.223 -0.060 0.000 1.970 177 L HA -0.203 4.106 4.340 -0.051 0.000 0.212 177 L C 1.969 178.839 176.870 0.000 0.000 1.071 177 L CA 1.674 56.485 54.840 -0.050 0.000 0.751 177 L CB -0.195 41.764 42.059 -0.167 0.000 0.889 177 L HN -0.080 nan 8.230 nan 0.000 0.432 178 E N -0.683 119.434 120.200 -0.139 0.000 2.160 178 E HA -0.236 4.083 4.350 -0.051 0.000 0.195 178 E C 2.231 178.810 176.600 -0.034 0.000 0.991 178 E CA 1.265 57.602 56.400 -0.105 0.000 0.810 178 E CB -0.117 29.508 29.700 -0.127 0.000 0.742 178 E HN 0.525 nan 8.360 nan 0.000 0.466 179 S N -0.218 115.495 115.700 0.022 0.000 2.368 179 S HA -0.160 4.279 4.470 -0.051 0.000 0.224 179 S C 1.482 176.147 174.600 0.107 0.000 1.029 179 S CA 0.930 59.162 58.200 0.054 0.000 0.988 179 S CB -0.185 63.058 63.200 0.072 0.000 0.838 179 S HN 0.498 nan 8.310 nan 0.000 0.462 180 W N 2.012 123.300 121.300 -0.019 0.000 2.407 180 W HA -0.017 4.604 4.660 -0.066 0.000 0.305 180 W C 1.775 178.315 176.519 0.035 0.000 1.196 180 W CA 1.411 58.774 57.345 0.029 0.000 1.311 180 W CB -0.202 29.278 29.460 0.034 0.000 1.135 180 W HN 0.160 nan 8.180 nan 0.000 0.514 181 V N 0.279 120.313 119.914 0.200 0.000 3.563 181 V HA 0.390 4.479 4.120 -0.051 0.000 0.299 181 V C 1.158 176.915 176.094 -0.561 0.000 1.290 181 V CA 0.582 62.843 62.300 -0.066 0.000 1.201 181 V CB -1.022 30.802 31.823 0.001 0.000 1.045 181 V HN 0.461 nan 8.190 nan 0.000 0.425 182 G N 0.913 109.422 108.800 -0.485 0.000 2.422 182 G HA2 -0.217 3.713 3.960 -0.051 0.000 0.301 182 G HA3 -0.217 3.713 3.960 -0.051 0.000 0.301 182 G C 0.176 174.725 174.900 -0.586 0.000 0.981 182 G CA 1.052 45.776 45.100 -0.627 0.000 0.994 182 G HN 1.107 nan 8.290 nan 0.000 0.514 183 T N -1.994 112.355 114.554 -0.341 0.000 2.775 183 T HA 0.390 4.709 4.350 -0.051 0.000 0.320 183 T C -0.377 174.257 174.700 -0.110 0.000 1.597 183 T CA -0.674 61.292 62.100 -0.223 0.000 1.022 183 T CB 1.526 70.237 68.868 -0.261 0.000 1.485 183 T HN 0.526 nan 8.240 nan 0.000 0.494 184 K N 1.481 121.851 120.400 -0.050 0.000 2.368 184 K HA 0.529 4.818 4.320 -0.051 0.000 0.282 184 K C -0.931 175.701 176.600 0.053 0.000 1.035 184 K CA -0.272 56.025 56.287 0.017 0.000 0.973 184 K CB 0.230 32.752 32.500 0.037 0.000 0.957 184 K HN 0.396 nan 8.250 nan 0.000 0.474 185 V N 5.877 125.863 119.914 0.120 0.000 2.823 185 V HA 0.379 4.468 4.120 -0.051 0.000 0.312 185 V C -2.342 173.976 176.094 0.373 0.000 1.072 185 V CA -2.358 60.065 62.300 0.204 0.000 0.937 185 V CB 1.620 33.521 31.823 0.130 0.000 1.013 185 V HN 0.867 nan 8.190 nan 0.000 0.430 186 P HA 0.122 nan 4.420 nan 0.000 0.266 186 P C -0.853 176.647 177.300 0.334 0.000 1.195 186 P CA 0.313 63.585 63.100 0.286 0.000 0.768 186 P CB 0.121 31.962 31.700 0.235 0.000 0.838 187 H N 1.513 120.549 119.070 -0.057 0.000 2.466 187 H HA 0.504 5.032 4.556 -0.047 0.000 0.338 187 H C 0.644 175.850 175.328 -0.203 0.000 1.091 187 H CA -0.187 55.634 56.048 -0.379 0.000 1.207 187 H CB 0.624 30.075 29.762 -0.518 0.000 1.466 187 H HN 0.759 nan 8.280 nan 0.000 0.493 188 G N 3.378 112.192 108.800 0.023 0.000 2.698 188 G HA2 -0.215 3.715 3.960 -0.051 0.000 0.225 188 G HA3 -0.215 3.715 3.960 -0.051 0.000 0.225 188 G C -1.098 173.720 174.900 -0.138 0.000 1.345 188 G CA -0.746 44.267 45.100 -0.144 0.000 0.871 188 G HN 0.645 nan 8.290 nan 0.000 0.540 189 K N -0.521 119.770 120.400 -0.183 0.000 2.218 189 K HA 0.536 4.825 4.320 -0.051 0.000 0.276 189 K C -0.336 176.091 176.600 -0.289 0.000 1.022 189 K CA -0.297 55.844 56.287 -0.243 0.000 0.946 189 K CB 1.152 33.519 32.500 -0.222 0.000 1.000 189 K HN 0.326 nan 8.250 nan 0.000 0.468 190 I N 1.974 122.254 120.570 -0.484 0.000 2.441 190 I HA 0.156 4.296 4.170 -0.051 0.000 0.295 190 I C -0.271 175.505 176.117 -0.568 0.000 0.994 190 I CA -0.475 60.491 61.300 -0.556 0.000 1.144 190 I CB 1.534 39.078 38.000 -0.760 0.000 1.314 190 I HN 0.570 nan 8.210 nan 0.000 0.445 191 N N 4.370 122.890 118.700 -0.300 0.000 2.354 191 N HA 0.545 5.255 4.740 -0.051 0.000 0.287 191 N C -1.312 174.169 175.510 -0.049 0.000 1.016 191 N CA -0.435 52.522 53.050 -0.156 0.000 0.871 191 N CB 1.635 40.061 38.487 -0.101 0.000 1.299 191 N HN 0.639 nan 8.380 nan 0.000 0.482 192 E N 2.094 122.339 120.200 0.076 0.000 2.290 192 E HA 0.151 4.470 4.350 -0.051 0.000 0.274 192 E C -1.152 175.622 176.600 0.290 0.000 0.889 192 E CA -0.561 55.939 56.400 0.168 0.000 0.760 192 E CB 0.914 30.754 29.700 0.234 0.000 1.206 192 E HN 0.682 nan 8.360 nan 0.000 0.419 193 D N 2.932 123.462 120.400 0.217 0.000 2.713 193 D HA -0.249 4.360 4.640 -0.051 0.000 0.231 193 D C 0.684 177.140 176.300 0.259 0.000 1.173 193 D CA 1.645 55.792 54.000 0.245 0.000 0.628 193 D CB -0.797 40.165 40.800 0.270 0.000 1.033 193 D HN 0.982 nan 8.370 nan 0.000 0.419 194 G N -0.992 107.871 108.800 0.105 0.000 2.179 194 G HA2 -0.341 3.588 3.960 -0.051 0.000 0.260 194 G HA3 -0.341 3.588 3.960 -0.051 0.000 0.260 194 G C 0.171 174.956 174.900 -0.192 0.000 0.977 194 G CA 0.256 45.308 45.100 -0.080 0.000 0.641 194 G HN 0.396 nan 8.290 nan 0.000 0.533 195 F N 1.127 121.090 119.950 0.022 0.000 2.404 195 F HA 0.569 5.065 4.527 -0.051 0.000 0.339 195 F C 0.403 176.197 175.800 -0.009 0.000 1.105 195 F CA -0.887 57.128 58.000 0.024 0.000 1.087 195 F CB 1.415 40.441 39.000 0.043 0.000 1.143 195 F HN -0.055 nan 8.300 nan 0.000 0.491 196 D N 2.394 122.885 120.400 0.152 0.000 2.349 196 D HA 0.353 4.962 4.640 -0.051 0.000 0.232 196 D C -1.163 175.217 176.300 0.132 0.000 1.071 196 D CA -0.072 53.949 54.000 0.036 0.000 0.832 196 D CB 0.705 41.507 40.800 0.003 0.000 1.086 196 D HN 0.381 nan 8.370 nan 0.000 0.504 197 Y N -0.091 120.181 120.300 -0.047 0.000 2.609 197 Y HA 0.748 5.261 4.550 -0.061 0.000 0.342 197 Y C -0.826 174.903 175.900 -0.284 0.000 1.058 197 Y CA -1.286 56.711 58.100 -0.172 0.000 1.055 197 Y CB 1.448 39.687 38.460 -0.368 0.000 1.292 197 Y HN 0.142 nan 8.280 nan 0.000 0.476 198 E N 1.115 121.265 120.200 -0.083 0.000 2.331 198 E HA 0.464 4.783 4.350 -0.051 0.000 0.275 198 E C -2.101 174.335 176.600 -0.274 0.000 0.895 198 E CA -0.911 55.348 56.400 -0.236 0.000 0.753 198 E CB 1.559 31.300 29.700 0.070 0.000 1.216 198 E HN 0.523 nan 8.360 nan 0.000 0.434 199 F N 2.448 122.451 119.950 0.089 0.000 2.424 199 F HA 0.355 4.862 4.527 -0.034 0.000 0.356 199 F C 0.394 176.288 175.800 0.157 0.000 1.110 199 F CA -0.256 57.759 58.000 0.025 0.000 1.161 199 F CB 0.833 39.760 39.000 -0.123 0.000 1.115 199 F HN 0.299 nan 8.300 nan 0.000 0.507 200 E N 3.036 123.481 120.200 0.408 0.000 2.393 200 E HA 0.571 4.890 4.350 -0.051 0.000 0.273 200 E C -1.260 175.573 176.600 0.389 0.000 0.918 200 E CA -1.125 55.505 56.400 0.384 0.000 0.773 200 E CB 3.291 33.344 29.700 0.587 0.000 1.275 200 E HN 0.576 nan 8.360 nan 0.000 0.451 201 M N 2.055 121.783 119.600 0.214 0.000 2.151 201 M HA 0.416 4.865 4.480 -0.051 0.000 0.290 201 M C -2.293 174.025 176.300 0.029 0.000 0.965 201 M CA -0.432 54.959 55.300 0.151 0.000 0.930 201 M CB 1.133 33.738 32.600 0.008 0.000 1.560 201 M HN 0.502 nan 8.290 nan 0.000 0.438 202 W N 3.596 124.961 121.300 0.107 0.000 2.529 202 W HA 0.671 5.298 4.660 -0.054 0.000 0.321 202 W C -0.045 176.659 176.519 0.309 0.000 1.047 202 W CA -0.198 57.302 57.345 0.258 0.000 1.216 202 W CB 1.881 31.540 29.460 0.332 0.000 1.357 202 W HN 0.653 nan 8.180 nan 0.000 0.489 203 T N 0.418 115.212 114.554 0.399 0.000 2.930 203 T HA 0.931 5.251 4.350 -0.051 0.000 0.290 203 T C -0.603 174.048 174.700 -0.082 0.000 1.052 203 T CA -1.226 60.971 62.100 0.162 0.000 1.017 203 T CB 2.308 71.184 68.868 0.013 0.000 1.137 203 T HN 0.575 nan 8.240 nan 0.000 0.511 204 R N 0.322 120.605 120.500 -0.362 0.000 2.668 204 R HA 0.651 4.960 4.340 -0.051 0.000 0.272 204 R C -1.837 174.289 176.300 -0.290 0.000 1.019 204 R CA -0.915 54.842 56.100 -0.571 0.000 0.894 204 R CB 1.174 30.762 30.300 -1.186 0.000 1.228 204 R HN 0.437 nan 8.270 nan 0.000 0.460 205 D N 1.708 121.979 120.400 -0.215 0.000 2.264 205 D HA 0.338 4.947 4.640 -0.051 0.000 0.249 205 D C -0.239 175.996 176.300 -0.109 0.000 1.070 205 D CA -0.233 53.698 54.000 -0.115 0.000 0.912 205 D CB 1.328 42.085 40.800 -0.071 0.000 1.193 205 D HN 0.161 nan 8.370 nan 0.000 0.427 206 L N 0.000 121.186 121.223 -0.062 0.000 2.949 206 L HA 0.000 4.309 4.340 -0.051 0.000 0.249 206 L CA 0.000 54.820 54.840 -0.033 0.000 0.813 206 L CB 0.000 42.050 42.059 -0.015 0.000 0.961 206 L HN 0.000 nan 8.230 nan 0.000 0.502