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 1oiz_1_B DATA FIRST_RESID 11 DATA SEQUENCE GPQLNALPDH SPLLQPGLAA LRRRAREAGV PLAPLPLTDS FLLRFLRARD DATA SEQUENCE FDLDLAWRLL KNYYKWRAEC PEISADLHPR SIIGLLKAGY HGVLRSRDPT DATA SEQUENCE GSKVLIYRIA HWDPKVFTAY DVFRVSLITS ELIVQEVETQ RNGIKAIFDL DATA SEQUENCE EGWQFSHAFQ ITPSVAKKIA AVLTDSFPLK VRGIHLINEP VIFHAVFSMI DATA SEQUENCE KPFLTEKIKE RIHMHGNNYK QSLLQHFPDI LPLEYGGEEF SMEDICQEWT DATA SEQUENCE NFIMKSEDYL SSISE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 11 G HA2 0.000 nan 3.960 nan 0.000 0.244 11 G HA3 0.000 3.957 3.960 -0.005 0.000 0.244 11 G C 0.000 174.920 174.900 0.034 0.000 0.946 11 G CA 0.000 45.120 45.100 0.033 0.000 0.502 12 P HA 0.040 nan 4.420 nan 0.000 0.218 12 P C 1.602 178.896 177.300 -0.010 0.000 1.149 12 P CA 1.213 64.336 63.100 0.039 0.000 0.817 12 P CB -0.002 31.715 31.700 0.030 0.000 0.785 13 Q N -0.714 119.057 119.800 -0.048 0.000 2.224 13 Q HA -0.063 4.274 4.340 -0.005 0.000 0.203 13 Q C 2.030 177.947 176.000 -0.139 0.000 0.970 13 Q CA 0.939 56.698 55.803 -0.075 0.000 0.865 13 Q CB -0.603 28.092 28.738 -0.071 0.000 0.922 13 Q HN 0.319 nan 8.270 nan 0.000 0.445 14 L N 0.505 121.580 121.223 -0.247 0.000 2.141 14 L HA -0.161 4.176 4.340 -0.005 0.000 0.209 14 L C 1.728 178.390 176.870 -0.347 0.000 1.094 14 L CA 0.559 55.107 54.840 -0.486 0.000 0.763 14 L CB -0.410 40.998 42.059 -1.085 0.000 0.908 14 L HN 0.209 nan 8.230 nan 0.000 0.437 15 N N 0.657 119.297 118.700 -0.100 0.000 2.137 15 N HA -0.195 4.543 4.740 -0.005 0.000 0.190 15 N C 1.770 177.296 175.510 0.026 0.000 1.017 15 N CA 1.568 54.674 53.050 0.093 0.000 0.859 15 N CB -0.268 38.288 38.487 0.115 0.000 1.002 15 N HN 0.334 nan 8.380 nan 0.000 0.428 16 A N 0.049 122.854 122.820 -0.026 0.000 2.168 16 A HA 0.093 4.411 4.320 -0.005 0.000 0.215 16 A C 0.801 178.358 177.584 -0.044 0.000 1.152 16 A CA 0.208 52.229 52.037 -0.027 0.000 0.716 16 A CB -0.286 18.695 19.000 -0.032 0.000 0.794 16 A HN 0.176 nan 8.150 nan 0.000 0.465 17 L N 1.240 122.417 121.223 -0.077 0.000 2.436 17 L HA 0.254 4.591 4.340 -0.005 0.000 0.265 17 L C -1.887 174.932 176.870 -0.086 0.000 1.168 17 L CA -1.970 52.809 54.840 -0.102 0.000 0.815 17 L CB 0.501 42.472 42.059 -0.147 0.000 1.109 17 L HN 0.132 nan 8.230 nan 0.000 0.462 18 P HA 0.105 nan 4.420 nan 0.000 0.276 18 P C -0.461 176.756 177.300 -0.138 0.000 1.252 18 P CA -0.437 62.586 63.100 -0.127 0.000 0.802 18 P CB 0.897 32.475 31.700 -0.205 0.000 1.035 19 D N -0.580 119.822 120.400 0.004 0.000 2.190 19 D HA -0.190 4.447 4.640 -0.005 0.000 0.200 19 D C 1.577 177.912 176.300 0.059 0.000 0.992 19 D CA 1.444 55.481 54.000 0.061 0.000 0.854 19 D CB -0.463 40.402 40.800 0.109 0.000 0.936 19 D HN 0.583 nan 8.370 nan 0.000 0.462 20 H N -1.223 117.870 119.070 0.039 0.000 2.539 20 H HA 0.207 4.762 4.556 -0.002 0.000 0.267 20 H C 0.313 175.656 175.328 0.026 0.000 0.982 20 H CA 0.056 56.124 56.048 0.033 0.000 1.146 20 H CB -0.187 29.591 29.762 0.026 0.000 1.382 20 H HN -0.125 nan 8.280 nan 0.000 0.577 21 S N 2.288 117.832 115.700 -0.261 0.000 2.531 21 S HA 0.109 4.576 4.470 -0.005 0.000 0.279 21 S C -1.378 173.191 174.600 -0.052 0.000 1.305 21 S CA -1.216 56.876 58.200 -0.179 0.000 1.058 21 S CB 1.292 64.372 63.200 -0.200 0.000 0.899 21 S HN 0.127 nan 8.310 nan 0.000 0.493 22 P HA -0.077 nan 4.420 nan 0.000 0.218 22 P C 1.283 178.575 177.300 -0.014 0.000 1.148 22 P CA 0.507 63.607 63.100 -0.000 0.000 0.822 22 P CB 0.074 31.776 31.700 0.004 0.000 0.784 23 L N -1.375 119.820 121.223 -0.047 0.000 2.349 23 L HA -0.111 4.226 4.340 -0.005 0.000 0.220 23 L C 1.976 178.802 176.870 -0.074 0.000 1.130 23 L CA 1.539 56.338 54.840 -0.068 0.000 0.791 23 L CB -1.585 40.412 42.059 -0.104 0.000 0.918 23 L HN 0.088 nan 8.230 nan 0.000 0.444 24 L N -1.724 119.477 121.223 -0.038 0.000 2.567 24 L HA -0.014 4.323 4.340 -0.005 0.000 0.225 24 L C 2.219 179.163 176.870 0.124 0.000 1.119 24 L CA -0.037 54.831 54.840 0.046 0.000 0.871 24 L CB -0.218 41.900 42.059 0.098 0.000 1.036 24 L HN 0.249 nan 8.230 nan 0.000 0.459 25 Q N 0.345 120.186 119.800 0.068 0.000 2.123 25 Q HA -0.087 4.251 4.340 -0.005 0.000 0.199 25 Q C -0.258 175.782 176.000 0.066 0.000 0.966 25 Q CA 1.238 57.082 55.803 0.068 0.000 0.845 25 Q CB -1.216 27.550 28.738 0.047 0.000 0.907 25 Q HN 0.417 nan 8.270 nan 0.000 0.439 26 P HA -0.104 nan 4.420 nan 0.000 0.215 26 P C 1.357 178.704 177.300 0.078 0.000 1.153 26 P CA 1.779 64.910 63.100 0.051 0.000 0.853 26 P CB -0.318 31.404 31.700 0.035 0.000 0.788 27 G N -0.390 108.497 108.800 0.145 0.000 2.402 27 G HA2 -0.194 3.763 3.960 -0.005 0.000 0.216 27 G HA3 -0.194 3.763 3.960 -0.005 0.000 0.216 27 G C 1.512 176.476 174.900 0.107 0.000 1.162 27 G CA 0.427 45.643 45.100 0.194 0.000 0.777 27 G HN 0.201 nan 8.290 nan 0.000 0.539 28 L N 0.714 122.009 121.223 0.119 0.000 2.012 28 L HA -0.095 4.242 4.340 -0.005 0.000 0.210 28 L C 3.438 180.332 176.870 0.041 0.000 1.073 28 L CA 1.214 56.096 54.840 0.071 0.000 0.748 28 L CB -0.411 41.703 42.059 0.091 0.000 0.891 28 L HN 0.307 nan 8.230 nan 0.000 0.431 29 A N -0.120 122.723 122.820 0.038 0.000 1.858 29 A HA -0.208 4.109 4.320 -0.005 0.000 0.216 29 A C 2.517 180.092 177.584 -0.015 0.000 1.190 29 A CA 1.860 53.906 52.037 0.015 0.000 0.617 29 A CB -0.906 18.103 19.000 0.016 0.000 0.827 29 A HN 0.416 nan 8.150 nan 0.000 0.443 30 A N -0.824 121.988 122.820 -0.014 0.000 1.940 30 A HA -0.079 4.238 4.320 -0.005 0.000 0.219 30 A C 2.141 179.664 177.584 -0.102 0.000 1.176 30 A CA 1.873 53.879 52.037 -0.051 0.000 0.631 30 A CB -0.558 18.427 19.000 -0.026 0.000 0.814 30 A HN 0.651 nan 8.150 nan 0.000 0.446 31 L N -0.510 120.671 121.223 -0.070 0.000 2.072 31 L HA 0.003 4.340 4.340 -0.005 0.000 0.205 31 L C 2.403 179.214 176.870 -0.098 0.000 1.079 31 L CA 2.111 56.895 54.840 -0.093 0.000 0.752 31 L CB -0.622 41.418 42.059 -0.031 0.000 0.906 31 L HN 0.456 nan 8.230 nan 0.000 0.436 32 R N -0.311 120.164 120.500 -0.041 0.000 2.081 32 R HA -0.187 4.150 4.340 -0.005 0.000 0.235 32 R C 2.554 178.816 176.300 -0.062 0.000 1.131 32 R CA 1.622 57.714 56.100 -0.013 0.000 0.960 32 R CB -0.325 29.986 30.300 0.020 0.000 0.856 32 R HN 0.448 nan 8.270 nan 0.000 0.436 33 R N 0.489 120.933 120.500 -0.093 0.000 2.081 33 R HA -0.132 4.205 4.340 -0.005 0.000 0.235 33 R C 1.994 178.172 176.300 -0.203 0.000 1.131 33 R CA 1.513 57.545 56.100 -0.113 0.000 0.960 33 R CB -0.478 29.766 30.300 -0.094 0.000 0.856 33 R HN 0.201 nan 8.270 nan 0.000 0.436 34 R N 0.361 120.653 120.500 -0.346 0.000 2.083 34 R HA -0.074 4.263 4.340 -0.005 0.000 0.237 34 R C 2.452 178.338 176.300 -0.689 0.000 1.137 34 R CA 1.805 57.501 56.100 -0.674 0.000 0.951 34 R CB -0.382 29.249 30.300 -1.116 0.000 0.851 34 R HN 0.422 nan 8.270 nan 0.000 0.434 35 A N 0.729 123.302 122.820 -0.412 0.000 1.969 35 A HA -0.138 4.179 4.320 -0.005 0.000 0.218 35 A C 2.037 179.639 177.584 0.030 0.000 1.169 35 A CA 1.059 53.099 52.037 0.004 0.000 0.635 35 A CB -0.302 18.808 19.000 0.184 0.000 0.810 35 A HN 0.219 nan 8.150 nan 0.000 0.445 36 R N 0.271 120.749 120.500 -0.036 0.000 2.073 36 R HA -0.025 4.312 4.340 -0.005 0.000 0.229 36 R C 0.310 176.599 176.300 -0.018 0.000 1.120 36 R CA 0.817 56.907 56.100 -0.017 0.000 0.967 36 R CB -0.172 30.113 30.300 -0.025 0.000 0.862 36 R HN 0.679 nan 8.270 nan 0.000 0.436 37 E N -0.504 119.666 120.200 -0.050 0.000 2.392 37 E HA 0.173 4.520 4.350 -0.005 0.000 0.256 37 E C 0.744 177.362 176.600 0.030 0.000 1.145 37 E CA 0.312 56.695 56.400 -0.028 0.000 0.929 37 E CB 0.393 30.055 29.700 -0.063 0.000 0.998 37 E HN 0.228 nan 8.360 nan 0.000 0.442 38 A N 1.372 124.234 122.820 0.070 0.000 4.414 38 A HA -0.260 4.058 4.320 -0.005 0.000 0.259 38 A C 1.335 178.981 177.584 0.103 0.000 0.774 38 A CA 1.548 53.667 52.037 0.138 0.000 1.184 38 A CB -2.406 16.784 19.000 0.316 0.000 1.070 38 A HN 1.690 nan 8.150 nan 0.000 0.747 39 G N -1.353 107.491 108.800 0.073 0.000 2.415 39 G HA2 0.175 4.132 3.960 -0.005 0.000 0.283 39 G HA3 0.175 4.132 3.960 -0.005 0.000 0.283 39 G C 0.714 175.614 174.900 0.000 0.000 1.014 39 G CA 0.661 45.777 45.100 0.027 0.000 1.323 39 G HN 2.370 nan 8.290 nan 0.000 0.502 40 V N -0.152 119.761 119.914 -0.002 0.000 3.096 40 V HA 0.582 4.699 4.120 -0.005 0.000 0.306 40 V C -0.911 175.019 176.094 -0.273 0.000 1.088 40 V CA -1.798 60.407 62.300 -0.159 0.000 1.129 40 V CB 0.277 32.025 31.823 -0.125 0.000 1.014 40 V HN 0.387 nan 8.190 nan 0.000 0.486 41 P HA 0.048 nan 4.420 nan 0.000 0.256 41 P C 0.944 178.109 177.300 -0.226 0.000 1.173 41 P CA 0.386 63.285 63.100 -0.335 0.000 0.768 41 P CB 0.068 31.514 31.700 -0.423 0.000 0.758 42 L N 2.896 124.043 121.223 -0.127 0.000 2.021 42 L HA -0.164 4.173 4.340 -0.005 0.000 0.244 42 L C 0.708 177.538 176.870 -0.067 0.000 1.094 42 L CA 1.736 56.529 54.840 -0.078 0.000 0.842 42 L CB -1.167 40.860 42.059 -0.053 0.000 0.921 42 L HN 0.317 nan 8.230 nan 0.000 0.435 43 A N -0.322 122.466 122.820 -0.053 0.000 3.307 43 A HA 0.524 4.841 4.320 -0.005 0.000 0.289 43 A C -1.744 175.817 177.584 -0.039 0.000 1.138 43 A CA -0.522 51.487 52.037 -0.046 0.000 0.860 43 A CB -0.070 18.910 19.000 -0.033 0.000 1.318 43 A HN 0.619 nan 8.150 nan 0.000 0.551 44 P HA 0.265 nan 4.420 nan 0.000 0.252 44 P C -0.163 177.108 177.300 -0.048 0.000 1.218 44 P CA 0.362 63.444 63.100 -0.030 0.000 0.807 44 P CB 0.316 32.008 31.700 -0.012 0.000 1.072 45 L N 2.228 123.404 121.223 -0.078 0.000 2.485 45 L HA 0.415 4.753 4.340 -0.005 0.000 0.260 45 L C -2.612 174.097 176.870 -0.268 0.000 0.998 45 L CA -2.055 52.663 54.840 -0.203 0.000 0.883 45 L CB 1.958 43.858 42.059 -0.266 0.000 1.196 45 L HN -0.198 nan 8.230 nan 0.000 0.443 46 P HA 0.020 nan 4.420 nan 0.000 0.268 46 P C -0.139 177.093 177.300 -0.113 0.000 1.205 46 P CA -0.507 62.535 63.100 -0.097 0.000 0.771 46 P CB 1.303 32.989 31.700 -0.024 0.000 0.858 47 L N 2.972 124.202 121.223 0.011 0.000 2.650 47 L HA 0.082 4.419 4.340 -0.005 0.000 0.239 47 L C 1.287 178.261 176.870 0.174 0.000 1.412 47 L CA 0.455 55.387 54.840 0.153 0.000 1.219 47 L CB -2.065 40.085 42.059 0.150 0.000 1.534 47 L HN 0.457 nan 8.230 nan 0.000 0.430 48 T N -4.835 109.829 114.554 0.184 0.000 2.860 48 T HA 0.103 4.451 4.350 -0.005 0.000 0.299 48 T C 1.128 175.955 174.700 0.212 0.000 1.045 48 T CA -0.697 61.507 62.100 0.173 0.000 1.071 48 T CB 1.200 70.162 68.868 0.158 0.000 0.985 48 T HN 0.200 nan 8.240 nan 0.000 0.537 49 D N 0.969 121.461 120.400 0.154 0.000 2.116 49 D HA -0.090 4.547 4.640 -0.005 0.000 0.193 49 D C 2.385 178.771 176.300 0.144 0.000 0.998 49 D CA 1.562 55.644 54.000 0.136 0.000 0.836 49 D CB -0.520 40.347 40.800 0.112 0.000 0.951 49 D HN 0.602 nan 8.370 nan 0.000 0.449 50 S N -0.217 115.575 115.700 0.155 0.000 2.382 50 S HA -0.133 4.334 4.470 -0.005 0.000 0.228 50 S C 1.689 176.388 174.600 0.165 0.000 1.027 50 S CA 0.421 58.705 58.200 0.140 0.000 0.991 50 S CB -0.341 62.940 63.200 0.134 0.000 0.823 50 S HN 0.282 nan 8.310 nan 0.000 0.469 51 F N 2.402 122.408 119.950 0.093 0.000 2.075 51 F HA -0.045 4.478 4.527 -0.006 0.000 0.297 51 F C 1.808 177.710 175.800 0.170 0.000 1.113 51 F CA 1.311 59.384 58.000 0.123 0.000 1.218 51 F CB -0.463 38.628 39.000 0.151 0.000 0.984 51 F HN 0.076 nan 8.300 nan 0.000 0.472 52 L N -0.250 121.044 121.223 0.120 0.000 2.093 52 L HA -0.209 4.129 4.340 -0.005 0.000 0.208 52 L C 2.480 179.326 176.870 -0.040 0.000 1.085 52 L CA 0.861 55.711 54.840 0.017 0.000 0.755 52 L CB -0.768 41.340 42.059 0.081 0.000 0.904 52 L HN 0.220 nan 8.230 nan 0.000 0.435 53 L N -0.384 120.817 121.223 -0.037 0.000 2.129 53 L HA -0.246 4.091 4.340 -0.005 0.000 0.212 53 L C 2.816 179.573 176.870 -0.189 0.000 1.087 53 L CA 1.266 56.050 54.840 -0.093 0.000 0.757 53 L CB -0.489 41.580 42.059 0.017 0.000 0.896 53 L HN 0.250 nan 8.230 nan 0.000 0.434 54 R N -0.710 119.634 120.500 -0.259 0.000 2.091 54 R HA -0.186 4.151 4.340 -0.005 0.000 0.238 54 R C 2.187 178.133 176.300 -0.590 0.000 1.136 54 R CA 1.686 57.507 56.100 -0.464 0.000 0.959 54 R CB -0.498 29.360 30.300 -0.737 0.000 0.856 54 R HN 0.228 nan 8.270 nan 0.000 0.437 55 F N 0.518 120.190 119.950 -0.463 0.000 2.163 55 F HA -0.047 4.477 4.527 -0.004 0.000 0.297 55 F C 2.206 177.790 175.800 -0.360 0.000 1.094 55 F CA 0.855 58.603 58.000 -0.419 0.000 1.290 55 F CB -0.394 38.339 39.000 -0.445 0.000 1.017 55 F HN -0.106 nan 8.300 nan 0.000 0.483 56 L N -0.258 120.793 121.223 -0.287 0.000 2.017 56 L HA -0.210 4.127 4.340 -0.005 0.000 0.208 56 L C 2.631 179.145 176.870 -0.593 0.000 1.073 56 L CA 1.441 55.896 54.840 -0.641 0.000 0.745 56 L CB -0.536 40.793 42.059 -1.216 0.000 0.894 56 L HN 0.035 nan 8.230 nan 0.000 0.432 57 R N -0.294 119.971 120.500 -0.392 0.000 2.096 57 R HA -0.113 4.224 4.340 -0.005 0.000 0.235 57 R C 2.337 178.585 176.300 -0.087 0.000 1.127 57 R CA 1.223 57.261 56.100 -0.103 0.000 0.968 57 R CB -0.480 29.807 30.300 -0.022 0.000 0.861 57 R HN 0.355 nan 8.270 nan 0.000 0.440 58 A N 0.944 123.664 122.820 -0.165 0.000 2.019 58 A HA -0.108 4.210 4.320 -0.005 0.000 0.219 58 A C 1.491 179.032 177.584 -0.071 0.000 1.164 58 A CA 1.208 53.164 52.037 -0.135 0.000 0.644 58 A CB 0.034 18.895 19.000 -0.231 0.000 0.805 58 A HN 0.071 nan 8.150 nan 0.000 0.449 59 R N -0.082 120.377 120.500 -0.068 0.000 2.662 59 R HA 0.133 4.470 4.340 -0.005 0.000 0.396 59 R C -0.915 175.398 176.300 0.022 0.000 1.096 59 R CA -0.086 56.003 56.100 -0.019 0.000 1.081 59 R CB -0.377 29.914 30.300 -0.014 0.000 1.382 59 R HN 0.383 nan 8.270 nan 0.000 0.580 60 D N 0.767 121.201 120.400 0.057 0.000 2.692 60 D HA -0.232 4.406 4.640 -0.005 0.000 0.233 60 D C -0.226 176.243 176.300 0.282 0.000 1.172 60 D CA 0.773 54.875 54.000 0.169 0.000 0.636 60 D CB -1.387 39.479 40.800 0.110 0.000 1.028 60 D HN 0.286 nan 8.370 nan 0.000 0.419 61 F N -1.797 118.158 119.950 0.008 0.000 3.069 61 F HA -0.283 4.241 4.527 -0.006 0.000 0.285 61 F C 0.964 176.777 175.800 0.022 0.000 0.827 61 F CA 0.908 58.916 58.000 0.014 0.000 1.108 61 F CB -1.041 37.963 39.000 0.006 0.000 1.252 61 F HN 0.159 nan 8.300 nan 0.000 0.483 62 D N 1.484 121.955 120.400 0.117 0.000 2.344 62 D HA 0.104 4.741 4.640 -0.005 0.000 0.253 62 D C 1.198 177.538 176.300 0.067 0.000 1.255 62 D CA -0.103 53.949 54.000 0.087 0.000 0.894 62 D CB 0.774 41.614 40.800 0.068 0.000 1.067 62 D HN 0.227 nan 8.370 nan 0.000 0.492 63 L N 5.186 126.454 121.223 0.075 0.000 1.989 63 L HA -0.184 4.153 4.340 -0.005 0.000 0.211 63 L C 1.554 178.493 176.870 0.115 0.000 1.071 63 L CA 1.870 56.751 54.840 0.068 0.000 0.749 63 L CB -0.380 41.708 42.059 0.049 0.000 0.890 63 L HN 0.379 nan 8.230 nan 0.000 0.431 64 D N -0.609 119.861 120.400 0.117 0.000 2.104 64 D HA -0.203 4.434 4.640 -0.005 0.000 0.194 64 D C 2.336 178.736 176.300 0.166 0.000 0.994 64 D CA 1.715 55.816 54.000 0.169 0.000 0.830 64 D CB -0.229 40.644 40.800 0.121 0.000 0.959 64 D HN 0.368 nan 8.370 nan 0.000 0.452 65 L N 0.509 121.794 121.223 0.103 0.000 2.056 65 L HA -0.085 4.253 4.340 -0.005 0.000 0.207 65 L C 2.549 179.459 176.870 0.067 0.000 1.078 65 L CA 0.932 55.814 54.840 0.069 0.000 0.749 65 L CB -0.395 41.693 42.059 0.048 0.000 0.901 65 L HN -0.034 nan 8.230 nan 0.000 0.433 66 A N -0.273 122.591 122.820 0.073 0.000 1.933 66 A HA -0.279 4.038 4.320 -0.005 0.000 0.218 66 A C 2.174 179.834 177.584 0.128 0.000 1.175 66 A CA 1.539 53.616 52.037 0.067 0.000 0.628 66 A CB -1.010 17.993 19.000 0.004 0.000 0.814 66 A HN 0.711 nan 8.150 nan 0.000 0.444 67 W N 0.511 121.783 121.300 -0.047 0.000 2.378 67 W HA -0.190 4.467 4.660 -0.005 0.000 0.313 67 W C 2.394 178.897 176.519 -0.025 0.000 1.197 67 W CA 1.508 58.824 57.345 -0.049 0.000 1.304 67 W CB -0.243 29.203 29.460 -0.022 0.000 1.148 67 W HN 0.363 nan 8.180 nan 0.000 0.494 68 R N 0.649 121.057 120.500 -0.154 0.000 2.091 68 R HA -0.257 4.080 4.340 -0.005 0.000 0.238 68 R C 2.476 178.665 176.300 -0.186 0.000 1.136 68 R CA 2.019 57.965 56.100 -0.257 0.000 0.959 68 R CB -0.844 29.404 30.300 -0.086 0.000 0.856 68 R HN 0.294 nan 8.270 nan 0.000 0.437 69 L N 0.861 122.042 121.223 -0.069 0.000 2.046 69 L HA -0.156 4.182 4.340 -0.005 0.000 0.208 69 L C 2.100 178.957 176.870 -0.023 0.000 1.077 69 L CA 1.528 56.371 54.840 0.005 0.000 0.747 69 L CB -0.643 41.462 42.059 0.076 0.000 0.896 69 L HN 0.275 nan 8.230 nan 0.000 0.432 70 L N -0.302 120.795 121.223 -0.209 0.000 2.017 70 L HA -0.222 4.115 4.340 -0.005 0.000 0.208 70 L C 2.483 179.140 176.870 -0.355 0.000 1.073 70 L CA 1.863 56.358 54.840 -0.575 0.000 0.745 70 L CB -0.766 40.922 42.059 -0.619 0.000 0.894 70 L HN 0.271 nan 8.230 nan 0.000 0.432 71 K N -0.635 119.513 120.400 -0.419 0.000 2.026 71 K HA -0.159 4.158 4.320 -0.005 0.000 0.208 71 K C 1.884 178.442 176.600 -0.069 0.000 1.048 71 K CA 1.537 57.639 56.287 -0.308 0.000 0.929 71 K CB -0.355 31.793 32.500 -0.587 0.000 0.713 71 K HN 0.368 nan 8.250 nan 0.000 0.439 72 N N 0.491 119.153 118.700 -0.063 0.000 2.223 72 N HA -0.188 4.549 4.740 -0.005 0.000 0.185 72 N C 1.599 177.207 175.510 0.164 0.000 1.016 72 N CA 1.027 54.111 53.050 0.057 0.000 0.863 72 N CB -0.407 38.110 38.487 0.051 0.000 0.983 72 N HN 0.273 nan 8.380 nan 0.000 0.429 73 Y N 0.408 120.699 120.300 -0.015 0.000 2.181 73 Y HA -0.234 4.314 4.550 -0.004 0.000 0.288 73 Y C 1.765 177.720 175.900 0.092 0.000 1.146 73 Y CA 1.501 59.611 58.100 0.016 0.000 1.164 73 Y CB -0.444 37.982 38.460 -0.056 0.000 0.982 73 Y HN -0.029 nan 8.280 nan 0.000 0.515 74 Y N 0.686 121.086 120.300 0.166 0.000 2.200 74 Y HA -0.162 4.385 4.550 -0.005 0.000 0.290 74 Y C 2.615 178.532 175.900 0.027 0.000 1.137 74 Y CA 1.616 59.750 58.100 0.056 0.000 1.163 74 Y CB -0.894 37.608 38.460 0.070 0.000 0.988 74 Y HN 0.105 nan 8.280 nan 0.000 0.518 75 K N -0.698 119.822 120.400 0.199 0.000 2.009 75 K HA -0.275 4.042 4.320 -0.005 0.000 0.210 75 K C 2.164 178.835 176.600 0.118 0.000 1.049 75 K CA 2.038 58.397 56.287 0.120 0.000 0.929 75 K CB -0.695 31.860 32.500 0.093 0.000 0.714 75 K HN 0.380 nan 8.250 nan 0.000 0.440 76 W N 1.589 122.876 121.300 -0.021 0.000 2.335 76 W HA -0.179 4.478 4.660 -0.004 0.000 0.311 76 W C 2.038 178.501 176.519 -0.094 0.000 1.213 76 W CA 1.795 59.113 57.345 -0.045 0.000 1.274 76 W CB -0.011 29.445 29.460 -0.006 0.000 1.148 76 W HN 0.036 nan 8.180 nan 0.000 0.498 77 R N -0.146 120.498 120.500 0.239 0.000 2.083 77 R HA -0.184 4.154 4.340 -0.005 0.000 0.237 77 R C 2.403 178.641 176.300 -0.103 0.000 1.137 77 R CA 1.862 58.000 56.100 0.063 0.000 0.951 77 R CB -1.029 29.287 30.300 0.026 0.000 0.851 77 R HN 0.261 nan 8.270 nan 0.000 0.434 78 A N 0.870 123.657 122.820 -0.055 0.000 1.969 78 A HA -0.149 4.168 4.320 -0.005 0.000 0.218 78 A C 1.723 179.213 177.584 -0.157 0.000 1.169 78 A CA 1.234 53.221 52.037 -0.082 0.000 0.635 78 A CB -0.172 18.808 19.000 -0.033 0.000 0.810 78 A HN 0.319 nan 8.150 nan 0.000 0.445 79 E N -1.485 118.588 120.200 -0.211 0.000 2.385 79 E HA 0.001 4.348 4.350 -0.005 0.000 0.194 79 E C -0.215 176.125 176.600 -0.434 0.000 1.013 79 E CA 0.299 56.537 56.400 -0.270 0.000 0.866 79 E CB 0.036 29.603 29.700 -0.222 0.000 0.832 79 E HN 0.574 nan 8.360 nan 0.000 0.500 80 C N 1.947 120.872 119.300 -0.624 0.000 2.987 80 C HA 0.236 4.693 4.460 -0.005 0.000 0.262 80 C C -1.431 173.208 174.990 -0.584 0.000 1.531 80 C CA -1.288 57.255 59.018 -0.791 0.000 1.571 80 C CB -0.177 26.710 27.740 -1.421 0.000 2.381 80 C HN 0.273 nan 8.230 nan 0.000 0.519 81 P HA -0.182 nan 4.420 nan 0.000 0.218 81 P C 1.616 178.767 177.300 -0.247 0.000 1.149 81 P CA 1.697 64.645 63.100 -0.253 0.000 0.817 81 P CB 0.186 31.776 31.700 -0.184 0.000 0.785 82 E N 0.843 120.847 120.200 -0.326 0.000 2.267 82 E HA -0.156 4.191 4.350 -0.005 0.000 0.197 82 E C 1.791 178.225 176.600 -0.276 0.000 0.998 82 E CA 1.164 57.383 56.400 -0.300 0.000 0.830 82 E CB -1.022 28.436 29.700 -0.404 0.000 0.751 82 E HN 0.364 nan 8.360 nan 0.000 0.491 83 I N 0.952 121.303 120.570 -0.365 0.000 3.172 83 I HA -0.050 4.117 4.170 -0.005 0.000 0.278 83 I C 2.416 178.491 176.117 -0.071 0.000 1.174 83 I CA 0.886 62.059 61.300 -0.212 0.000 1.445 83 I CB 0.010 37.799 38.000 -0.353 0.000 1.175 83 I HN 0.089 nan 8.210 nan 0.000 0.447 84 S N 1.093 116.722 115.700 -0.119 0.000 2.503 84 S HA 0.227 4.694 4.470 -0.005 0.000 0.215 84 S C 1.988 176.589 174.600 0.001 0.000 1.003 84 S CA 0.380 58.586 58.200 0.009 0.000 0.910 84 S CB 0.130 63.341 63.200 0.019 0.000 0.790 84 S HN 0.260 nan 8.310 nan 0.000 0.514 85 A N 0.839 123.632 122.820 -0.045 0.000 2.119 85 A HA 0.156 4.474 4.320 -0.005 0.000 0.217 85 A C 0.798 178.381 177.584 -0.002 0.000 1.153 85 A CA 0.912 52.930 52.037 -0.032 0.000 0.692 85 A CB -0.128 18.837 19.000 -0.058 0.000 0.799 85 A HN 0.491 nan 8.150 nan 0.000 0.458 86 D N -0.538 119.873 120.400 0.018 0.000 2.375 86 D HA 0.339 4.977 4.640 -0.005 0.000 0.241 86 D C -0.049 176.297 176.300 0.076 0.000 1.361 86 D CA -0.276 53.751 54.000 0.044 0.000 0.995 86 D CB 0.899 41.723 40.800 0.039 0.000 1.312 86 D HN 0.121 nan 8.370 nan 0.000 0.576 87 L N 2.207 123.478 121.223 0.081 0.000 2.628 87 L HA 0.094 4.431 4.340 -0.005 0.000 0.229 87 L C 1.100 178.019 176.870 0.083 0.000 1.137 87 L CA -0.151 54.740 54.840 0.086 0.000 0.909 87 L CB -0.069 42.034 42.059 0.074 0.000 1.137 87 L HN 0.385 nan 8.230 nan 0.000 0.470 88 H N 3.625 122.706 119.070 0.018 0.000 2.886 88 H HA 0.049 4.603 4.556 -0.004 0.000 0.329 88 H C -1.573 173.773 175.328 0.030 0.000 1.044 88 H CA -1.194 54.862 56.048 0.014 0.000 1.456 88 H CB 1.636 31.402 29.762 0.007 0.000 1.464 88 H HN -0.013 nan 8.280 nan 0.000 0.573 89 P HA -0.100 nan 4.420 nan 0.000 0.242 89 P C 1.081 178.469 177.300 0.147 0.000 1.197 89 P CA 0.467 63.573 63.100 0.010 0.000 0.765 89 P CB -0.023 31.610 31.700 -0.111 0.000 0.936 90 R N 1.129 121.852 120.500 0.372 0.000 2.117 90 R HA -0.125 4.212 4.340 -0.005 0.000 0.243 90 R C 2.115 178.529 176.300 0.190 0.000 1.143 90 R CA 2.256 58.520 56.100 0.275 0.000 0.968 90 R CB -1.893 28.540 30.300 0.221 0.000 0.863 90 R HN 0.206 nan 8.270 nan 0.000 0.444 91 S N 0.829 116.640 115.700 0.185 0.000 2.522 91 S HA 0.005 4.472 4.470 -0.005 0.000 0.227 91 S C 1.529 176.270 174.600 0.235 0.000 0.986 91 S CA 0.456 58.767 58.200 0.185 0.000 0.929 91 S CB -0.111 63.179 63.200 0.151 0.000 0.769 91 S HN 0.585 nan 8.310 nan 0.000 0.529 92 I N -2.746 117.921 120.570 0.161 0.000 4.225 92 I HA 0.526 4.693 4.170 -0.005 0.000 0.327 92 I C 1.124 177.251 176.117 0.016 0.000 1.422 92 I CA -0.602 60.726 61.300 0.047 0.000 1.150 92 I CB -0.235 37.757 38.000 -0.013 0.000 1.192 92 I HN 0.063 nan 8.210 nan 0.000 0.440 93 I N 2.761 123.393 120.570 0.103 0.000 2.315 93 I HA -0.098 4.069 4.170 -0.005 0.000 0.251 93 I C 2.288 178.471 176.117 0.109 0.000 1.125 93 I CA 1.749 63.106 61.300 0.095 0.000 1.392 93 I CB -0.874 37.190 38.000 0.106 0.000 1.065 93 I HN 0.350 nan 8.210 nan 0.000 0.424 94 G N 0.141 109.059 108.800 0.197 0.000 2.418 94 G HA2 -0.229 3.729 3.960 -0.005 0.000 0.217 94 G HA3 -0.229 3.729 3.960 -0.005 0.000 0.217 94 G C 1.731 176.685 174.900 0.090 0.000 1.158 94 G CA 0.962 46.241 45.100 0.299 0.000 0.771 94 G HN 0.458 nan 8.290 nan 0.000 0.545 95 L N -0.118 120.909 121.223 -0.327 0.000 2.046 95 L HA -0.010 4.327 4.340 -0.005 0.000 0.208 95 L C 2.910 179.817 176.870 0.061 0.000 1.077 95 L CA 0.609 55.272 54.840 -0.295 0.000 0.747 95 L CB -0.317 41.401 42.059 -0.569 0.000 0.896 95 L HN 0.192 nan 8.230 nan 0.000 0.432 96 L N -0.605 120.663 121.223 0.075 0.000 2.056 96 L HA -0.207 4.131 4.340 -0.005 0.000 0.207 96 L C 2.592 179.525 176.870 0.104 0.000 1.078 96 L CA 1.346 56.268 54.840 0.136 0.000 0.749 96 L CB -0.506 41.626 42.059 0.121 0.000 0.901 96 L HN 0.214 nan 8.230 nan 0.000 0.433 97 K N 0.165 120.621 120.400 0.093 0.000 2.148 97 K HA -0.092 4.225 4.320 -0.005 0.000 0.204 97 K C 2.083 178.735 176.600 0.087 0.000 1.050 97 K CA 1.187 57.524 56.287 0.084 0.000 0.942 97 K CB -0.139 32.418 32.500 0.095 0.000 0.724 97 K HN 0.265 nan 8.250 nan 0.000 0.446 98 A N 0.509 123.405 122.820 0.127 0.000 2.119 98 A HA 0.071 4.388 4.320 -0.005 0.000 0.217 98 A C 1.391 178.993 177.584 0.030 0.000 1.153 98 A CA 1.165 53.295 52.037 0.155 0.000 0.692 98 A CB -0.303 18.860 19.000 0.272 0.000 0.799 98 A HN 0.422 nan 8.150 nan 0.000 0.458 99 G N -2.492 106.318 108.800 0.017 0.000 2.140 99 G HA2 -0.328 3.629 3.960 -0.005 0.000 0.211 99 G HA3 -0.328 3.629 3.960 -0.005 0.000 0.211 99 G C 0.447 175.366 174.900 0.033 0.000 1.013 99 G CA 0.572 45.603 45.100 -0.116 0.000 0.705 99 G HN 0.801 nan 8.290 nan 0.000 0.508 100 Y N 0.890 121.263 120.300 0.122 0.000 2.274 100 Y HA 0.120 4.667 4.550 -0.004 0.000 0.290 100 Y C 1.095 177.131 175.900 0.226 0.000 1.145 100 Y CA 2.000 60.240 58.100 0.234 0.000 1.203 100 Y CB 0.206 38.788 38.460 0.203 0.000 0.984 100 Y HN 0.622 nan 8.280 nan 0.000 0.533 101 H N -0.933 118.035 119.070 -0.171 0.000 3.086 101 H HA 0.499 5.053 4.556 -0.004 0.000 0.353 101 H C -1.201 173.977 175.328 -0.250 0.000 1.134 101 H CA -0.142 55.667 56.048 -0.398 0.000 1.248 101 H CB 1.536 31.095 29.762 -0.339 0.000 1.878 101 H HN 0.263 nan 8.280 nan 0.000 0.527 102 G N 1.877 110.115 108.800 -0.937 0.000 2.684 102 G HA2 0.490 4.448 3.960 -0.005 0.000 0.290 102 G HA3 0.490 4.448 3.960 -0.005 0.000 0.290 102 G C -1.694 172.534 174.900 -1.120 0.000 1.425 102 G CA -0.485 44.092 45.100 -0.871 0.000 0.822 102 G HN 0.418 nan 8.290 nan 0.000 0.482 103 V N 1.149 120.429 119.914 -1.058 0.000 2.495 103 V HA 0.419 4.536 4.120 -0.005 0.000 0.298 103 V C 0.426 176.198 176.094 -0.537 0.000 1.031 103 V CA -0.708 61.023 62.300 -0.948 0.000 0.871 103 V CB 1.434 32.399 31.823 -1.429 0.000 0.988 103 V HN 0.652 nan 8.190 nan 0.000 0.432 104 L N 4.530 125.506 121.223 -0.411 0.000 2.483 104 L HA 0.225 4.563 4.340 -0.005 0.000 0.276 104 L C 1.736 178.457 176.870 -0.248 0.000 1.213 104 L CA 0.041 54.721 54.840 -0.267 0.000 0.843 104 L CB 0.285 42.225 42.059 -0.199 0.000 1.107 104 L HN 0.697 nan 8.230 nan 0.000 0.487 105 R N 0.722 121.076 120.500 -0.244 0.000 2.096 105 R HA -0.035 4.302 4.340 -0.005 0.000 0.235 105 R C 0.309 176.516 176.300 -0.156 0.000 1.127 105 R CA 0.775 56.740 56.100 -0.224 0.000 0.968 105 R CB -0.093 30.026 30.300 -0.302 0.000 0.861 105 R HN 0.562 nan 8.270 nan 0.000 0.440 106 S N -0.158 115.471 115.700 -0.118 0.000 2.578 106 S HA 0.416 4.883 4.470 -0.005 0.000 0.301 106 S C -0.243 174.329 174.600 -0.047 0.000 1.091 106 S CA -0.882 57.281 58.200 -0.062 0.000 1.032 106 S CB 2.159 65.349 63.200 -0.016 0.000 1.064 106 S HN 0.103 nan 8.310 nan 0.000 0.508 107 R N 1.298 121.782 120.500 -0.026 0.000 2.577 107 R HA 0.288 4.625 4.340 -0.005 0.000 0.269 107 R C 0.036 176.358 176.300 0.038 0.000 1.084 107 R CA -0.732 55.365 56.100 -0.005 0.000 1.163 107 R CB 0.310 30.606 30.300 -0.006 0.000 1.100 107 R HN 0.692 nan 8.270 nan 0.000 0.547 108 D N 1.306 121.753 120.400 0.078 0.000 2.414 108 D HA 0.053 4.690 4.640 -0.005 0.000 0.251 108 D C -1.758 174.569 176.300 0.045 0.000 1.252 108 D CA -1.838 52.231 54.000 0.114 0.000 0.999 108 D CB 0.024 40.953 40.800 0.215 0.000 1.093 108 D HN 0.125 nan 8.370 nan 0.000 0.515 109 P HA -0.037 nan 4.420 nan 0.000 0.225 109 P C 0.777 178.075 177.300 -0.004 0.000 1.148 109 P CA 1.686 64.783 63.100 -0.006 0.000 0.779 109 P CB -0.064 31.616 31.700 -0.034 0.000 0.780 110 T N -5.956 108.601 114.554 0.005 0.000 3.145 110 T HA 0.433 4.781 4.350 -0.005 0.000 0.255 110 T C 1.384 176.094 174.700 0.017 0.000 1.039 110 T CA 0.217 62.323 62.100 0.009 0.000 0.928 110 T CB -0.523 68.352 68.868 0.013 0.000 1.029 110 T HN 0.194 nan 8.240 nan 0.000 0.554 111 G N 1.136 109.948 108.800 0.019 0.000 2.143 111 G HA2 -0.261 3.696 3.960 -0.005 0.000 0.249 111 G HA3 -0.261 3.696 3.960 -0.005 0.000 0.249 111 G C 0.152 175.064 174.900 0.019 0.000 0.981 111 G CA -0.001 45.108 45.100 0.015 0.000 0.665 111 G HN 0.687 nan 8.290 nan 0.000 0.528 112 S N 0.042 115.763 115.700 0.036 0.000 2.564 112 S HA 0.469 4.936 4.470 -0.005 0.000 0.278 112 S C 0.573 175.181 174.600 0.014 0.000 1.333 112 S CA -0.084 58.139 58.200 0.039 0.000 1.048 112 S CB 1.460 64.706 63.200 0.077 0.000 0.900 112 S HN 0.520 nan 8.310 nan 0.000 0.505 113 K N 1.755 122.145 120.400 -0.017 0.000 2.326 113 K HA 0.305 4.622 4.320 -0.005 0.000 0.275 113 K C -1.131 175.409 176.600 -0.100 0.000 1.018 113 K CA -0.033 56.209 56.287 -0.075 0.000 0.962 113 K CB 0.402 32.845 32.500 -0.094 0.000 0.953 113 K HN 0.332 nan 8.250 nan 0.000 0.475 114 V N 5.559 125.363 119.914 -0.183 0.000 2.409 114 V HA 0.392 4.509 4.120 -0.005 0.000 0.291 114 V C -0.873 174.989 176.094 -0.386 0.000 1.020 114 V CA -0.985 61.154 62.300 -0.267 0.000 0.848 114 V CB 1.242 32.853 31.823 -0.352 0.000 0.990 114 V HN 0.518 nan 8.190 nan 0.000 0.430 115 L N 6.013 127.000 121.223 -0.394 0.000 2.317 115 L HA 0.631 4.969 4.340 -0.005 0.000 0.281 115 L C -0.292 176.209 176.870 -0.614 0.000 1.024 115 L CA -0.021 54.506 54.840 -0.521 0.000 0.810 115 L CB 1.657 43.480 42.059 -0.394 0.000 1.240 115 L HN 0.464 nan 8.230 nan 0.000 0.427 116 I N 2.739 122.874 120.570 -0.725 0.000 2.509 116 I HA 0.402 4.570 4.170 -0.005 0.000 0.293 116 I C -1.281 174.393 176.117 -0.738 0.000 1.020 116 I CA -0.735 60.187 61.300 -0.631 0.000 1.088 116 I CB 1.781 39.530 38.000 -0.417 0.000 1.267 116 I HN 0.413 nan 8.210 nan 0.000 0.430 117 Y N 4.317 124.293 120.300 -0.540 0.000 2.425 117 Y HA 0.547 5.095 4.550 -0.003 0.000 0.344 117 Y C -0.232 175.467 175.900 -0.335 0.000 0.969 117 Y CA -0.873 56.855 58.100 -0.620 0.000 1.052 117 Y CB 1.917 39.904 38.460 -0.788 0.000 1.215 117 Y HN 0.319 nan 8.280 nan 0.000 0.451 118 R N 3.884 124.333 120.500 -0.085 0.000 2.358 118 R HA 0.351 4.688 4.340 -0.005 0.000 0.309 118 R C 0.137 176.674 176.300 0.395 0.000 1.026 118 R CA -0.489 55.726 56.100 0.192 0.000 0.909 118 R CB 1.123 31.610 30.300 0.313 0.000 1.153 118 R HN 0.713 nan 8.270 nan 0.000 0.515 119 I N 2.031 122.822 120.570 0.368 0.000 2.361 119 I HA -0.216 3.952 4.170 -0.005 0.000 0.251 119 I C 2.316 178.567 176.117 0.224 0.000 1.133 119 I CA 1.347 62.876 61.300 0.381 0.000 1.413 119 I CB -0.980 37.180 38.000 0.266 0.000 1.073 119 I HN 0.662 nan 8.210 nan 0.000 0.424 120 A N -0.058 122.840 122.820 0.131 0.000 2.076 120 A HA -0.205 4.113 4.320 -0.005 0.000 0.220 120 A C 1.784 179.295 177.584 -0.122 0.000 1.160 120 A CA 1.435 53.447 52.037 -0.043 0.000 0.653 120 A CB -0.802 18.074 19.000 -0.208 0.000 0.801 120 A HN 0.511 nan 8.150 nan 0.000 0.455 121 H N -3.699 115.577 119.070 0.343 0.000 2.520 121 H HA 0.063 4.616 4.556 -0.004 0.000 0.284 121 H C -0.547 175.058 175.328 0.461 0.000 1.037 121 H CA -0.385 55.877 56.048 0.358 0.000 1.168 121 H CB -0.012 29.937 29.762 0.312 0.000 1.497 121 H HN 0.689 nan 8.280 nan 0.000 0.547 122 W N 3.253 124.745 121.300 0.318 0.000 2.283 122 W HA 0.252 4.910 4.660 -0.004 0.000 0.317 122 W C -0.653 176.066 176.519 0.333 0.000 1.042 122 W CA -1.563 55.899 57.345 0.194 0.000 1.348 122 W CB 0.390 29.846 29.460 -0.008 0.000 1.216 122 W HN -0.106 nan 8.180 nan 0.000 0.404 123 D N 8.866 129.619 120.400 0.589 0.000 2.352 123 D HA 0.158 4.796 4.640 -0.005 0.000 0.245 123 D C -1.368 175.082 176.300 0.251 0.000 1.224 123 D CA -2.188 51.998 54.000 0.311 0.000 0.879 123 D CB 1.624 42.611 40.800 0.312 0.000 1.057 123 D HN 0.239 nan 8.370 nan 0.000 0.491 124 P HA -0.024 nan 4.420 nan 0.000 0.242 124 P C 0.647 177.944 177.300 -0.006 0.000 1.197 124 P CA 0.460 63.462 63.100 -0.162 0.000 0.765 124 P CB 0.396 31.720 31.700 -0.627 0.000 0.936 125 K N -0.645 119.742 120.400 -0.021 0.000 2.365 125 K HA 0.062 4.380 4.320 -0.005 0.000 0.197 125 K C 1.589 178.168 176.600 -0.035 0.000 1.042 125 K CA 0.596 56.868 56.287 -0.024 0.000 0.987 125 K CB 0.157 32.633 32.500 -0.038 0.000 0.779 125 K HN 0.032 nan 8.250 nan 0.000 0.484 126 V N -0.314 119.568 119.914 -0.053 0.000 3.090 126 V HA 0.156 4.273 4.120 -0.005 0.000 0.237 126 V C 0.001 175.847 176.094 -0.413 0.000 1.209 126 V CA 0.362 62.475 62.300 -0.311 0.000 1.209 126 V CB 0.214 31.726 31.823 -0.518 0.000 0.971 126 V HN -0.032 nan 8.190 nan 0.000 0.477 127 F N 1.166 121.263 119.950 0.245 0.000 2.469 127 F HA 0.587 5.112 4.527 -0.004 0.000 0.332 127 F C 0.759 176.778 175.800 0.364 0.000 1.103 127 F CA -0.812 57.331 58.000 0.238 0.000 0.979 127 F CB 1.429 40.524 39.000 0.157 0.000 1.137 127 F HN -0.020 nan 8.300 nan 0.000 0.463 128 T N -1.101 113.674 114.554 0.368 0.000 2.824 128 T HA 0.549 4.896 4.350 -0.005 0.000 0.277 128 T C 1.248 176.023 174.700 0.125 0.000 0.975 128 T CA -0.210 62.064 62.100 0.289 0.000 0.966 128 T CB 1.364 70.327 68.868 0.158 0.000 1.054 128 T HN 0.672 nan 8.240 nan 0.000 0.533 129 A N -0.063 122.806 122.820 0.082 0.000 1.940 129 A HA -0.048 4.269 4.320 -0.005 0.000 0.219 129 A C 2.072 179.588 177.584 -0.113 0.000 1.176 129 A CA 1.391 53.336 52.037 -0.153 0.000 0.631 129 A CB -1.376 17.567 19.000 -0.096 0.000 0.814 129 A HN 0.867 nan 8.150 nan 0.000 0.446 130 Y N 0.624 120.966 120.300 0.069 0.000 2.314 130 Y HA -0.117 4.430 4.550 -0.005 0.000 0.293 130 Y C 2.179 178.112 175.900 0.054 0.000 1.129 130 Y CA 0.616 58.762 58.100 0.077 0.000 1.201 130 Y CB -0.566 37.905 38.460 0.019 0.000 0.999 130 Y HN 0.338 nan 8.280 nan 0.000 0.541 131 D N -0.285 120.207 120.400 0.153 0.000 2.104 131 D HA -0.156 4.481 4.640 -0.005 0.000 0.194 131 D C 2.369 178.612 176.300 -0.095 0.000 0.994 131 D CA 2.045 56.090 54.000 0.075 0.000 0.830 131 D CB -0.632 40.272 40.800 0.174 0.000 0.959 131 D HN 0.344 nan 8.370 nan 0.000 0.452 132 V N -1.065 118.638 119.914 -0.352 0.000 2.515 132 V HA -0.153 3.965 4.120 -0.005 0.000 0.250 132 V C 2.232 178.247 176.094 -0.132 0.000 1.058 132 V CA 1.014 63.005 62.300 -0.516 0.000 1.064 132 V CB -0.946 30.175 31.823 -1.170 0.000 0.675 132 V HN -0.090 nan 8.190 nan 0.000 0.461 133 F N 1.752 121.626 119.950 -0.127 0.000 2.134 133 F HA 0.006 4.530 4.527 -0.005 0.000 0.299 133 F C 2.697 178.538 175.800 0.068 0.000 1.097 133 F CA 1.988 60.002 58.000 0.024 0.000 1.264 133 F CB -0.496 38.604 39.000 0.166 0.000 1.001 133 F HN 0.093 nan 8.300 nan 0.000 0.479 134 R N -0.168 120.527 120.500 0.325 0.000 2.105 134 R HA -0.147 4.191 4.340 -0.005 0.000 0.239 134 R C 2.119 178.532 176.300 0.188 0.000 1.135 134 R CA 1.766 58.001 56.100 0.225 0.000 0.967 134 R CB -0.565 29.824 30.300 0.149 0.000 0.861 134 R HN 0.219 nan 8.270 nan 0.000 0.442 135 V N 0.263 120.261 119.914 0.140 0.000 2.255 135 V HA -0.279 3.839 4.120 -0.005 0.000 0.247 135 V C 2.285 178.478 176.094 0.166 0.000 1.051 135 V CA 2.245 64.643 62.300 0.165 0.000 1.018 135 V CB -0.526 31.413 31.823 0.192 0.000 0.641 135 V HN 0.385 nan 8.190 nan 0.000 0.445 136 S N -0.323 115.455 115.700 0.131 0.000 2.382 136 S HA -0.167 4.301 4.470 -0.005 0.000 0.228 136 S C 1.833 176.478 174.600 0.074 0.000 1.027 136 S CA 1.685 59.933 58.200 0.079 0.000 0.991 136 S CB -0.375 62.793 63.200 -0.054 0.000 0.823 136 S HN 0.430 nan 8.310 nan 0.000 0.469 137 L N 1.676 122.986 121.223 0.146 0.000 2.056 137 L HA 0.085 4.423 4.340 -0.005 0.000 0.207 137 L C 1.855 178.803 176.870 0.130 0.000 1.078 137 L CA 1.448 56.339 54.840 0.085 0.000 0.749 137 L CB -0.586 41.602 42.059 0.214 0.000 0.901 137 L HN 0.282 nan 8.230 nan 0.000 0.433 138 I N -1.031 119.652 120.570 0.187 0.000 2.163 138 I HA -0.345 3.823 4.170 -0.005 0.000 0.243 138 I C 2.232 178.524 176.117 0.292 0.000 1.085 138 I CA 1.857 63.287 61.300 0.217 0.000 1.347 138 I CB -0.599 37.514 38.000 0.188 0.000 1.044 138 I HN 0.253 nan 8.210 nan 0.000 0.408 139 T N -0.055 114.714 114.554 0.357 0.000 2.746 139 T HA -0.164 4.183 4.350 -0.005 0.000 0.267 139 T C 2.110 177.010 174.700 0.333 0.000 1.039 139 T CA 1.790 64.198 62.100 0.512 0.000 1.142 139 T CB -0.141 69.051 68.868 0.539 0.000 0.866 139 T HN 0.296 nan 8.240 nan 0.000 0.444 140 S N 1.056 116.838 115.700 0.136 0.000 2.356 140 S HA -0.098 4.369 4.470 -0.005 0.000 0.223 140 S C 2.072 176.844 174.600 0.287 0.000 1.032 140 S CA 0.878 59.080 58.200 0.004 0.000 1.005 140 S CB -0.242 62.584 63.200 -0.624 0.000 0.867 140 S HN 0.489 nan 8.310 nan 0.000 0.449 141 E N 0.917 121.339 120.200 0.370 0.000 2.268 141 E HA -0.015 4.333 4.350 -0.005 0.000 0.195 141 E C 1.966 178.830 176.600 0.440 0.000 0.995 141 E CA 0.500 57.203 56.400 0.505 0.000 0.836 141 E CB -0.217 29.766 29.700 0.471 0.000 0.763 141 E HN 0.482 nan 8.360 nan 0.000 0.491 142 L N 0.543 122.009 121.223 0.406 0.000 2.084 142 L HA -0.027 4.311 4.340 -0.005 0.000 0.202 142 L C 2.649 179.738 176.870 0.366 0.000 1.074 142 L CA 0.717 55.800 54.840 0.405 0.000 0.757 142 L CB -0.477 41.878 42.059 0.494 0.000 0.918 142 L HN 0.123 nan 8.230 nan 0.000 0.444 143 I N -3.321 117.463 120.570 0.357 0.000 2.546 143 I HA -0.143 4.025 4.170 -0.005 0.000 0.255 143 I C 2.394 178.608 176.117 0.161 0.000 1.163 143 I CA 0.846 62.285 61.300 0.233 0.000 1.457 143 I CB -0.382 37.702 38.000 0.139 0.000 1.092 143 I HN -0.019 nan 8.210 nan 0.000 0.434 144 V N 1.784 121.814 119.914 0.194 0.000 2.867 144 V HA -0.246 3.871 4.120 -0.005 0.000 0.260 144 V C 2.393 178.533 176.094 0.075 0.000 1.099 144 V CA 1.950 64.325 62.300 0.125 0.000 1.122 144 V CB -0.661 31.247 31.823 0.142 0.000 0.708 144 V HN 0.607 nan 8.190 nan 0.000 0.490 145 Q N -0.317 119.550 119.800 0.112 0.000 2.436 145 Q HA -0.014 4.324 4.340 -0.005 0.000 0.209 145 Q C 0.455 176.487 176.000 0.054 0.000 0.965 145 Q CA 0.455 56.304 55.803 0.077 0.000 0.910 145 Q CB 0.091 28.869 28.738 0.066 0.000 0.980 145 Q HN 0.683 nan 8.270 nan 0.000 0.491 146 E N 0.758 120.990 120.200 0.053 0.000 2.167 146 E HA 0.026 4.373 4.350 -0.005 0.000 0.284 146 E C 0.464 177.078 176.600 0.024 0.000 1.016 146 E CA -0.253 56.168 56.400 0.034 0.000 0.817 146 E CB 1.899 31.613 29.700 0.024 0.000 1.080 146 E HN -0.041 nan 8.360 nan 0.000 0.397 147 V N 4.288 124.216 119.914 0.024 0.000 2.469 147 V HA -0.251 3.867 4.120 -0.005 0.000 0.251 147 V C 1.746 177.850 176.094 0.017 0.000 1.064 147 V CA 1.887 64.201 62.300 0.023 0.000 1.066 147 V CB -0.136 31.707 31.823 0.032 0.000 0.667 147 V HN 0.612 nan 8.190 nan 0.000 0.461 148 E N -0.217 119.992 120.200 0.013 0.000 2.153 148 E HA -0.150 4.198 4.350 -0.005 0.000 0.194 148 E C 2.248 178.853 176.600 0.008 0.000 0.988 148 E CA 1.791 58.196 56.400 0.009 0.000 0.811 148 E CB -0.502 29.200 29.700 0.003 0.000 0.746 148 E HN 0.653 nan 8.360 nan 0.000 0.466 149 T N 1.386 115.944 114.554 0.008 0.000 2.857 149 T HA -0.106 4.242 4.350 -0.005 0.000 0.266 149 T C 1.870 176.574 174.700 0.007 0.000 1.048 149 T CA 0.922 63.028 62.100 0.009 0.000 1.139 149 T CB -0.046 68.830 68.868 0.014 0.000 0.874 149 T HN 0.225 nan 8.240 nan 0.000 0.455 150 Q N 0.612 120.411 119.800 -0.001 0.000 2.124 150 Q HA -0.052 4.285 4.340 -0.005 0.000 0.202 150 Q C 2.572 178.569 176.000 -0.004 0.000 0.977 150 Q CA 1.178 56.967 55.803 -0.022 0.000 0.850 150 Q CB -0.122 28.595 28.738 -0.036 0.000 0.901 150 Q HN 0.449 nan 8.270 nan 0.000 0.429 151 R N 0.237 120.744 120.500 0.012 0.000 2.062 151 R HA -0.004 4.333 4.340 -0.005 0.000 0.229 151 R C 1.432 177.743 176.300 0.019 0.000 1.128 151 R CA 1.173 57.286 56.100 0.021 0.000 0.960 151 R CB 0.034 30.347 30.300 0.021 0.000 0.855 151 R HN 0.262 nan 8.270 nan 0.000 0.432 152 N N -0.457 118.253 118.700 0.017 0.000 2.205 152 N HA 0.104 4.841 4.740 -0.005 0.000 0.201 152 N C 0.650 176.176 175.510 0.028 0.000 1.128 152 N CA 0.824 53.887 53.050 0.022 0.000 0.867 152 N CB 1.412 39.910 38.487 0.019 0.000 0.996 152 N HN 0.283 nan 8.380 nan 0.000 0.503 153 G N 1.932 110.746 108.800 0.024 0.000 2.693 153 G HA2 -0.235 3.722 3.960 -0.005 0.000 0.226 153 G HA3 -0.235 3.722 3.960 -0.005 0.000 0.226 153 G C -0.440 174.481 174.900 0.034 0.000 1.354 153 G CA -0.054 45.064 45.100 0.031 0.000 0.873 153 G HN 0.326 nan 8.290 nan 0.000 0.562 154 I N -3.320 117.277 120.570 0.045 0.000 2.934 154 I HA 0.952 5.119 4.170 -0.005 0.000 0.306 154 I C -0.653 175.512 176.117 0.080 0.000 1.110 154 I CA -1.442 59.881 61.300 0.039 0.000 1.019 154 I CB 2.390 40.400 38.000 0.016 0.000 1.227 154 I HN 0.515 nan 8.210 nan 0.000 0.434 155 K N 2.816 123.267 120.400 0.086 0.000 2.316 155 K HA 0.850 5.167 4.320 -0.005 0.000 0.251 155 K C -1.086 175.541 176.600 0.045 0.000 0.934 155 K CA -0.450 55.934 56.287 0.163 0.000 0.802 155 K CB 2.304 35.017 32.500 0.354 0.000 1.171 155 K HN 0.824 nan 8.250 nan 0.000 0.426 156 A N 3.222 126.103 122.820 0.103 0.000 2.342 156 A HA 0.693 5.011 4.320 -0.005 0.000 0.323 156 A C -0.902 176.670 177.584 -0.021 0.000 1.125 156 A CA -0.707 51.319 52.037 -0.019 0.000 0.785 156 A CB 0.369 19.425 19.000 0.094 0.000 1.221 156 A HN 0.699 nan 8.150 nan 0.000 0.463 157 I N 1.864 122.270 120.570 -0.274 0.000 2.362 157 I HA 0.366 4.533 4.170 -0.005 0.000 0.289 157 I C -1.311 174.585 176.117 -0.368 0.000 0.994 157 I CA -0.209 60.940 61.300 -0.253 0.000 1.158 157 I CB 1.359 39.076 38.000 -0.472 0.000 1.315 157 I HN 0.535 nan 8.210 nan 0.000 0.451 158 F N 3.958 123.851 119.950 -0.094 0.000 2.361 158 F HA 0.248 4.773 4.527 -0.003 0.000 0.364 158 F C 0.351 176.039 175.800 -0.186 0.000 1.117 158 F CA -0.726 57.218 58.000 -0.093 0.000 1.071 158 F CB 0.887 39.817 39.000 -0.117 0.000 1.188 158 F HN 0.370 nan 8.300 nan 0.000 0.464 159 D N 4.707 125.076 120.400 -0.052 0.000 2.365 159 D HA 0.177 4.814 4.640 -0.005 0.000 0.237 159 D C 0.431 176.740 176.300 0.016 0.000 1.190 159 D CA 0.050 53.990 54.000 -0.101 0.000 0.867 159 D CB 0.830 41.584 40.800 -0.077 0.000 1.050 159 D HN 0.525 nan 8.370 nan 0.000 0.491 160 L N 2.909 124.096 121.223 -0.058 0.000 2.653 160 L HA 0.167 4.504 4.340 -0.005 0.000 0.231 160 L C 1.030 177.927 176.870 0.044 0.000 1.153 160 L CA -0.099 54.718 54.840 -0.038 0.000 0.933 160 L CB -0.305 41.548 42.059 -0.342 0.000 1.175 160 L HN 0.455 nan 8.230 nan 0.000 0.473 161 E N 0.820 121.051 120.200 0.051 0.000 2.465 161 E HA 0.118 4.465 4.350 -0.005 0.000 0.260 161 E C 1.112 177.778 176.600 0.111 0.000 0.980 161 E CA 0.854 57.304 56.400 0.083 0.000 0.927 161 E CB 0.395 30.150 29.700 0.092 0.000 0.934 161 E HN 0.389 nan 8.360 nan 0.000 0.459 162 G N 4.628 113.503 108.800 0.126 0.000 2.157 162 G HA2 -0.276 3.682 3.960 -0.005 0.000 0.248 162 G HA3 -0.276 3.682 3.960 -0.005 0.000 0.248 162 G C -0.058 174.973 174.900 0.219 0.000 0.979 162 G CA -0.027 45.152 45.100 0.132 0.000 0.650 162 G HN 0.692 nan 8.290 nan 0.000 0.529 163 W N 1.965 123.286 121.300 0.035 0.000 2.385 163 W HA 0.405 5.061 4.660 -0.005 0.000 0.336 163 W C 0.093 176.673 176.519 0.101 0.000 1.351 163 W CA 0.589 57.982 57.345 0.080 0.000 1.295 163 W CB 0.304 29.757 29.460 -0.011 0.000 1.239 163 W HN 0.379 nan 8.180 nan 0.000 0.565 164 Q N 3.862 123.562 119.800 -0.167 0.000 2.351 164 Q HA 0.197 4.534 4.340 -0.005 0.000 0.273 164 Q C 0.746 176.375 176.000 -0.619 0.000 1.077 164 Q CA -1.009 54.569 55.803 -0.375 0.000 0.843 164 Q CB 1.587 30.015 28.738 -0.516 0.000 1.367 164 Q HN 0.506 nan 8.270 nan 0.000 0.449 165 F N 0.352 120.105 119.950 -0.328 0.000 2.202 165 F HA -0.242 4.282 4.527 -0.004 0.000 0.301 165 F C 2.234 177.849 175.800 -0.310 0.000 1.082 165 F CA 1.543 59.385 58.000 -0.263 0.000 1.313 165 F CB 0.041 38.935 39.000 -0.177 0.000 1.024 165 F HN 0.501 nan 8.300 nan 0.000 0.495 166 S N -1.282 114.269 115.700 -0.247 0.000 2.383 166 S HA -0.236 4.231 4.470 -0.005 0.000 0.229 166 S C 1.624 175.969 174.600 -0.425 0.000 1.030 166 S CA 1.530 59.550 58.200 -0.299 0.000 1.002 166 S CB -0.671 62.288 63.200 -0.401 0.000 0.829 166 S HN 0.534 nan 8.310 nan 0.000 0.467 167 H N 1.335 120.002 119.070 -0.672 0.000 2.299 167 H HA 0.069 4.622 4.556 -0.004 0.000 0.302 167 H C 2.515 177.478 175.328 -0.609 0.000 1.078 167 H CA 1.201 56.668 56.048 -0.969 0.000 1.323 167 H CB -0.300 28.584 29.762 -1.462 0.000 1.381 167 H HN 0.431 nan 8.280 nan 0.000 0.498 168 A N 0.914 123.392 122.820 -0.571 0.000 1.902 168 A HA -0.207 4.110 4.320 -0.005 0.000 0.217 168 A C 2.079 179.739 177.584 0.127 0.000 1.181 168 A CA 1.366 53.347 52.037 -0.094 0.000 0.623 168 A CB -0.933 18.087 19.000 0.033 0.000 0.818 168 A HN 0.427 nan 8.150 nan 0.000 0.443 169 F N 0.955 120.875 119.950 -0.050 0.000 2.115 169 F HA -0.252 4.273 4.527 -0.005 0.000 0.300 169 F C 2.349 178.156 175.800 0.013 0.000 1.092 169 F CA 2.246 60.245 58.000 -0.002 0.000 1.245 169 F CB -0.426 38.555 39.000 -0.032 0.000 0.995 169 F HN 0.372 nan 8.300 nan 0.000 0.481 170 Q N -0.482 119.325 119.800 0.012 0.000 2.472 170 Q HA 0.009 4.346 4.340 -0.005 0.000 0.208 170 Q C 0.003 175.995 176.000 -0.014 0.000 0.958 170 Q CA 0.168 55.945 55.803 -0.045 0.000 0.932 170 Q CB 0.192 29.007 28.738 0.128 0.000 1.007 170 Q HN 0.223 nan 8.270 nan 0.000 0.508 171 I N 2.861 123.468 120.570 0.061 0.000 2.243 171 I HA 0.058 4.225 4.170 -0.005 0.000 0.297 171 I C 0.767 176.903 176.117 0.031 0.000 1.161 171 I CA 0.248 61.598 61.300 0.084 0.000 1.298 171 I CB -0.886 37.228 38.000 0.189 0.000 1.475 171 I HN 0.007 nan 8.210 nan 0.000 0.561 172 T N 3.352 117.897 114.554 -0.015 0.000 2.862 172 T HA 0.420 4.768 4.350 -0.005 0.000 0.276 172 T C -1.577 173.136 174.700 0.022 0.000 0.974 172 T CA -1.625 60.462 62.100 -0.021 0.000 0.966 172 T CB 1.270 70.103 68.868 -0.057 0.000 1.072 172 T HN 0.146 nan 8.240 nan 0.000 0.538 173 P HA -0.094 nan 4.420 nan 0.000 0.216 173 P C 1.811 179.148 177.300 0.061 0.000 1.153 173 P CA 1.134 64.257 63.100 0.038 0.000 0.858 173 P CB -0.205 31.509 31.700 0.024 0.000 0.789 174 S N -0.654 115.083 115.700 0.063 0.000 2.359 174 S HA -0.126 4.341 4.470 -0.005 0.000 0.224 174 S C 2.033 176.735 174.600 0.170 0.000 1.035 174 S CA 1.427 59.688 58.200 0.101 0.000 1.018 174 S CB -1.290 61.977 63.200 0.112 0.000 0.876 174 S HN -0.031 nan 8.310 nan 0.000 0.448 175 V N 1.976 121.986 119.914 0.158 0.000 2.343 175 V HA -0.190 3.927 4.120 -0.005 0.000 0.247 175 V C 2.644 178.887 176.094 0.248 0.000 1.051 175 V CA 1.628 64.061 62.300 0.222 0.000 1.036 175 V CB -1.257 30.602 31.823 0.060 0.000 0.654 175 V HN 0.542 nan 8.190 nan 0.000 0.451 176 A N 1.206 124.119 122.820 0.155 0.000 1.883 176 A HA -0.282 4.036 4.320 -0.005 0.000 0.217 176 A C 2.295 179.977 177.584 0.163 0.000 1.186 176 A CA 2.323 54.439 52.037 0.133 0.000 0.624 176 A CB -0.544 18.505 19.000 0.081 0.000 0.822 176 A HN 0.719 nan 8.150 nan 0.000 0.444 177 K N -0.124 120.369 120.400 0.155 0.000 2.147 177 K HA -0.145 4.172 4.320 -0.005 0.000 0.205 177 K C 1.786 178.538 176.600 0.253 0.000 1.049 177 K CA 1.725 58.109 56.287 0.161 0.000 0.936 177 K CB -0.232 32.336 32.500 0.113 0.000 0.722 177 K HN 0.401 nan 8.250 nan 0.000 0.446 178 K N 0.761 121.356 120.400 0.324 0.000 2.062 178 K HA 0.009 4.327 4.320 -0.005 0.000 0.205 178 K C 2.169 179.223 176.600 0.757 0.000 1.051 178 K CA 1.467 58.068 56.287 0.522 0.000 0.941 178 K CB -0.177 32.523 32.500 0.334 0.000 0.719 178 K HN 0.130 nan 8.250 nan 0.000 0.440 179 I N 1.226 122.169 120.570 0.621 0.000 2.127 179 I HA -0.324 3.844 4.170 -0.005 0.000 0.241 179 I C 2.530 178.769 176.117 0.203 0.000 1.075 179 I CA 1.311 62.804 61.300 0.322 0.000 1.334 179 I CB -0.443 37.608 38.000 0.086 0.000 1.040 179 I HN 0.172 nan 8.210 nan 0.000 0.405 180 A N 0.725 123.654 122.820 0.181 0.000 1.908 180 A HA -0.244 4.073 4.320 -0.005 0.000 0.218 180 A C 2.538 180.205 177.584 0.137 0.000 1.181 180 A CA 2.145 54.258 52.037 0.126 0.000 0.627 180 A CB -0.956 18.113 19.000 0.114 0.000 0.818 180 A HN 0.472 nan 8.150 nan 0.000 0.445 181 A N -0.090 122.855 122.820 0.209 0.000 1.883 181 A HA -0.064 4.254 4.320 -0.005 0.000 0.217 181 A C 2.346 179.964 177.584 0.056 0.000 1.186 181 A CA 2.502 54.649 52.037 0.184 0.000 0.624 181 A CB -1.356 17.866 19.000 0.370 0.000 0.822 181 A HN 1.249 nan 8.150 nan 0.000 0.444 182 V N -2.123 117.797 119.914 0.011 0.000 2.759 182 V HA -0.065 4.053 4.120 -0.005 0.000 0.256 182 V C 1.976 178.072 176.094 0.004 0.000 1.080 182 V CA 1.795 64.045 62.300 -0.083 0.000 1.101 182 V CB -0.795 30.943 31.823 -0.142 0.000 0.698 182 V HN 0.442 nan 8.190 nan 0.000 0.477 183 L N 1.113 122.353 121.223 0.029 0.000 2.492 183 L HA 0.065 4.403 4.340 -0.005 0.000 0.223 183 L C 2.362 179.255 176.870 0.038 0.000 1.132 183 L CA 1.280 56.136 54.840 0.027 0.000 0.850 183 L CB -0.513 41.556 42.059 0.017 0.000 0.966 183 L HN 0.687 nan 8.230 nan 0.000 0.454 184 T N -5.593 108.988 114.554 0.046 0.000 3.238 184 T HA 0.074 4.421 4.350 -0.005 0.000 0.242 184 T C 0.709 175.434 174.700 0.042 0.000 0.980 184 T CA 0.233 62.360 62.100 0.046 0.000 1.235 184 T CB 0.350 69.250 68.868 0.054 0.000 1.069 184 T HN -0.047 nan 8.240 nan 0.000 0.407 185 D N -0.339 120.089 120.400 0.047 0.000 2.881 185 D HA 0.407 5.044 4.640 -0.005 0.000 0.325 185 D C 0.342 176.673 176.300 0.052 0.000 1.621 185 D CA -0.119 53.906 54.000 0.042 0.000 0.785 185 D CB 0.451 41.273 40.800 0.038 0.000 1.233 185 D HN 0.289 nan 8.370 nan 0.000 0.447 186 S N -0.558 115.171 115.700 0.049 0.000 2.687 186 S HA 0.304 4.771 4.470 -0.005 0.000 0.247 186 S C -0.263 174.401 174.600 0.106 0.000 1.050 186 S CA -0.384 57.850 58.200 0.057 0.000 1.063 186 S CB 1.085 64.274 63.200 -0.018 0.000 1.039 186 S HN 0.261 nan 8.310 nan 0.000 0.580 187 F N 3.594 123.506 119.950 -0.065 0.000 2.547 187 F HA 0.462 4.985 4.527 -0.006 0.000 0.316 187 F C -2.600 173.099 175.800 -0.169 0.000 1.121 187 F CA -2.026 55.938 58.000 -0.059 0.000 0.911 187 F CB 2.000 40.930 39.000 -0.117 0.000 1.179 187 F HN -0.182 nan 8.300 nan 0.000 0.443 188 P HA 0.143 nan 4.420 nan 0.000 0.232 188 P C -1.065 176.024 177.300 -0.353 0.000 1.738 188 P CA 0.639 63.261 63.100 -0.797 0.000 0.948 188 P CB -0.116 30.602 31.700 -1.636 0.000 1.943 189 L N 0.679 121.906 121.223 0.007 0.000 2.401 189 L HA 0.408 4.745 4.340 -0.005 0.000 0.266 189 L C 0.326 177.223 176.870 0.044 0.000 0.991 189 L CA -1.017 53.870 54.840 0.079 0.000 0.818 189 L CB 3.054 45.248 42.059 0.226 0.000 1.321 189 L HN -0.136 nan 8.230 nan 0.000 0.413 190 K N 2.389 122.802 120.400 0.023 0.000 2.284 190 K HA 0.322 4.639 4.320 -0.005 0.000 0.287 190 K C -0.810 175.818 176.600 0.046 0.000 1.081 190 K CA -0.451 55.853 56.287 0.028 0.000 0.910 190 K CB 1.339 33.851 32.500 0.020 0.000 1.088 190 K HN 0.214 nan 8.250 nan 0.000 0.478 191 V N 5.488 125.432 119.914 0.050 0.000 2.356 191 V HA 0.074 4.191 4.120 -0.005 0.000 0.258 191 V C 1.267 177.403 176.094 0.069 0.000 1.065 191 V CA -0.207 62.130 62.300 0.061 0.000 0.935 191 V CB 0.348 32.203 31.823 0.054 0.000 1.061 191 V HN 0.706 nan 8.190 nan 0.000 0.484 192 R N 3.130 123.683 120.500 0.088 0.000 2.210 192 R HA 0.252 4.590 4.340 -0.005 0.000 0.203 192 R C 0.853 177.235 176.300 0.137 0.000 1.010 192 R CA 0.642 56.802 56.100 0.100 0.000 1.008 192 R CB 0.699 31.058 30.300 0.099 0.000 0.923 192 R HN 0.743 nan 8.270 nan 0.000 0.469 193 G N 0.531 109.428 108.800 0.162 0.000 2.655 193 G HA2 0.504 4.461 3.960 -0.005 0.000 0.296 193 G HA3 0.504 4.461 3.960 -0.005 0.000 0.296 193 G C -1.479 173.530 174.900 0.183 0.000 1.485 193 G CA -0.684 44.530 45.100 0.190 0.000 0.869 193 G HN -0.015 nan 8.290 nan 0.000 0.540 194 I N 1.361 121.961 120.570 0.050 0.000 2.447 194 I HA 0.365 4.533 4.170 -0.005 0.000 0.287 194 I C -0.954 175.131 176.117 -0.052 0.000 1.023 194 I CA -0.769 60.587 61.300 0.094 0.000 1.083 194 I CB 2.210 40.225 38.000 0.025 0.000 1.245 194 I HN 0.456 nan 8.210 nan 0.000 0.434 195 H N 6.054 125.225 119.070 0.169 0.000 2.505 195 H HA 0.582 5.135 4.556 -0.004 0.000 0.338 195 H C -0.866 174.525 175.328 0.104 0.000 1.057 195 H CA -0.466 55.679 56.048 0.161 0.000 1.202 195 H CB 1.587 31.477 29.762 0.213 0.000 1.466 195 H HN 0.324 nan 8.280 nan 0.000 0.499 196 L N 5.224 126.511 121.223 0.105 0.000 2.307 196 L HA 0.532 4.870 4.340 -0.005 0.000 0.284 196 L C -0.096 176.791 176.870 0.029 0.000 1.023 196 L CA -0.820 54.008 54.840 -0.020 0.000 0.810 196 L CB 1.098 43.028 42.059 -0.215 0.000 1.231 196 L HN 0.604 nan 8.230 nan 0.000 0.423 197 I N -0.276 120.224 120.570 -0.116 0.000 2.785 197 I HA 0.471 4.639 4.170 -0.005 0.000 0.302 197 I C 0.048 176.058 176.117 -0.178 0.000 1.069 197 I CA -0.703 60.485 61.300 -0.187 0.000 1.045 197 I CB 2.001 39.607 38.000 -0.656 0.000 1.236 197 I HN 0.721 nan 8.210 nan 0.000 0.429 198 N N 0.690 119.358 118.700 -0.053 0.000 2.708 198 N HA -0.229 4.509 4.740 -0.005 0.000 0.251 198 N C -0.436 175.002 175.510 -0.119 0.000 1.123 198 N CA 1.112 54.153 53.050 -0.016 0.000 0.739 198 N CB -0.796 37.701 38.487 0.016 0.000 1.113 198 N HN 0.910 nan 8.380 nan 0.000 0.561 199 E N 0.805 120.873 120.200 -0.220 0.000 2.366 199 E HA 0.292 4.640 4.350 -0.005 0.000 0.266 199 E C -2.488 173.931 176.600 -0.302 0.000 1.051 199 E CA -1.549 54.572 56.400 -0.465 0.000 0.884 199 E CB 0.471 29.704 29.700 -0.777 0.000 1.006 199 E HN -0.015 nan 8.360 nan 0.000 0.417 200 P HA -0.039 nan 4.420 nan 0.000 0.269 200 P C 0.872 178.150 177.300 -0.037 0.000 1.209 200 P CA -0.286 62.781 63.100 -0.055 0.000 0.776 200 P CB 0.720 32.465 31.700 0.076 0.000 0.876 201 V N 3.118 122.974 119.914 -0.097 0.000 2.828 201 V HA -0.203 3.914 4.120 -0.005 0.000 0.260 201 V C 1.859 177.959 176.094 0.011 0.000 1.101 201 V CA 1.430 63.626 62.300 -0.173 0.000 1.123 201 V CB -1.011 30.739 31.823 -0.122 0.000 0.704 201 V HN 0.534 nan 8.190 nan 0.000 0.493 202 I N -1.016 119.604 120.570 0.082 0.000 2.493 202 I HA -0.177 3.991 4.170 -0.005 0.000 0.254 202 I C 1.898 178.064 176.117 0.082 0.000 1.160 202 I CA 1.630 62.977 61.300 0.078 0.000 1.445 202 I CB -0.276 37.751 38.000 0.045 0.000 1.086 202 I HN 0.296 nan 8.210 nan 0.000 0.433 203 F N 0.449 120.397 119.950 -0.002 0.000 2.126 203 F HA -0.251 4.274 4.527 -0.004 0.000 0.299 203 F C 2.542 178.449 175.800 0.178 0.000 1.096 203 F CA 2.068 60.087 58.000 0.032 0.000 1.255 203 F CB -0.796 38.182 39.000 -0.037 0.000 0.997 203 F HN 0.230 nan 8.300 nan 0.000 0.479 204 H N -1.378 117.804 119.070 0.186 0.000 2.357 204 H HA -0.052 4.501 4.556 -0.005 0.000 0.301 204 H C 2.322 177.733 175.328 0.137 0.000 1.082 204 H CA 0.656 56.798 56.048 0.156 0.000 1.342 204 H CB -0.160 29.667 29.762 0.108 0.000 1.389 204 H HN 0.292 nan 8.280 nan 0.000 0.511 205 A N 0.856 123.812 122.820 0.226 0.000 1.873 205 A HA -0.110 4.208 4.320 -0.005 0.000 0.215 205 A C 2.683 180.325 177.584 0.097 0.000 1.186 205 A CA 1.268 53.382 52.037 0.129 0.000 0.616 205 A CB -0.793 18.259 19.000 0.086 0.000 0.823 205 A HN 0.163 nan 8.150 nan 0.000 0.442 206 V N -1.286 118.679 119.914 0.086 0.000 2.261 206 V HA -0.227 3.890 4.120 -0.005 0.000 0.246 206 V C 2.287 178.443 176.094 0.104 0.000 1.047 206 V CA 2.173 64.504 62.300 0.051 0.000 1.015 206 V CB -0.926 30.882 31.823 -0.026 0.000 0.642 206 V HN 0.604 nan 8.190 nan 0.000 0.446 207 F N 1.880 121.824 119.950 -0.010 0.000 2.161 207 F HA -0.218 4.307 4.527 -0.004 0.000 0.300 207 F C 2.750 178.546 175.800 -0.007 0.000 1.089 207 F CA 1.656 59.645 58.000 -0.017 0.000 1.282 207 F CB -0.533 38.446 39.000 -0.035 0.000 1.010 207 F HN 0.263 nan 8.300 nan 0.000 0.485 208 S N -0.490 115.212 115.700 0.003 0.000 2.419 208 S HA -0.187 4.280 4.470 -0.005 0.000 0.233 208 S C 1.893 176.441 174.600 -0.086 0.000 1.016 208 S CA 1.288 59.440 58.200 -0.079 0.000 0.974 208 S CB -0.392 62.820 63.200 0.021 0.000 0.786 208 S HN 0.326 nan 8.310 nan 0.000 0.492 209 M N 1.429 121.011 119.600 -0.031 0.000 2.447 209 M HA 0.333 4.810 4.480 -0.005 0.000 0.266 209 M C 2.281 178.625 176.300 0.074 0.000 1.120 209 M CA 0.783 56.096 55.300 0.021 0.000 1.166 209 M CB -0.984 31.631 32.600 0.024 0.000 1.349 209 M HN 0.620 nan 8.290 nan 0.000 0.463 210 I N -2.766 117.809 120.570 0.010 0.000 3.427 210 I HA 0.008 4.175 4.170 -0.005 0.000 0.288 210 I C 2.217 178.355 176.117 0.036 0.000 1.249 210 I CA 0.628 61.981 61.300 0.087 0.000 1.421 210 I CB -0.409 37.612 38.000 0.035 0.000 1.086 210 I HN 0.113 nan 8.210 nan 0.000 0.448 211 K N 2.167 122.383 120.400 -0.308 0.000 2.059 211 K HA -0.134 4.183 4.320 -0.005 0.000 0.212 211 K C -0.544 175.909 176.600 -0.245 0.000 1.050 211 K CA 2.201 58.185 56.287 -0.505 0.000 0.927 211 K CB -1.083 30.809 32.500 -1.013 0.000 0.714 211 K HN 0.309 nan 8.250 nan 0.000 0.447 212 P HA -0.102 nan 4.420 nan 0.000 0.225 212 P C 0.348 177.402 177.300 -0.410 0.000 1.148 212 P CA 1.111 63.991 63.100 -0.367 0.000 0.779 212 P CB 0.003 31.383 31.700 -0.533 0.000 0.780 213 F N -1.862 118.034 119.950 -0.091 0.000 2.727 213 F HA 0.177 4.702 4.527 -0.005 0.000 0.302 213 F C 1.216 176.992 175.800 -0.040 0.000 1.097 213 F CA -0.242 57.725 58.000 -0.055 0.000 1.330 213 F CB -0.327 38.645 39.000 -0.048 0.000 1.084 213 F HN -0.233 nan 8.300 nan 0.000 0.578 214 L N -0.003 121.275 121.223 0.091 0.000 2.453 214 L HA 0.199 4.536 4.340 -0.005 0.000 0.261 214 L C 1.083 177.978 176.870 0.043 0.000 1.179 214 L CA -0.445 54.437 54.840 0.071 0.000 0.813 214 L CB 0.577 42.674 42.059 0.063 0.000 1.110 214 L HN -0.097 nan 8.230 nan 0.000 0.466 215 T N 0.032 114.614 114.554 0.047 0.000 2.940 215 T HA -0.036 4.311 4.350 -0.005 0.000 0.309 215 T C 1.150 175.864 174.700 0.023 0.000 1.056 215 T CA -0.346 61.775 62.100 0.035 0.000 1.137 215 T CB 0.496 69.388 68.868 0.040 0.000 0.976 215 T HN 0.609 nan 8.240 nan 0.000 0.547 216 E N 2.870 123.078 120.200 0.014 0.000 2.333 216 E HA -0.083 4.264 4.350 -0.005 0.000 0.198 216 E C 1.887 178.496 176.600 0.015 0.000 1.007 216 E CA 0.536 56.940 56.400 0.008 0.000 0.845 216 E CB 0.079 29.780 29.700 0.003 0.000 0.766 216 E HN 0.572 nan 8.360 nan 0.000 0.507 217 K N 0.552 120.966 120.400 0.022 0.000 2.280 217 K HA -0.107 4.210 4.320 -0.005 0.000 0.202 217 K C 2.124 178.739 176.600 0.025 0.000 1.047 217 K CA 0.923 57.225 56.287 0.026 0.000 0.942 217 K CB 0.068 32.586 32.500 0.030 0.000 0.739 217 K HN 0.398 nan 8.250 nan 0.000 0.457 218 I N -4.627 115.958 120.570 0.025 0.000 4.774 218 I HA 0.112 4.279 4.170 -0.005 0.000 0.330 218 I C 1.913 178.044 176.117 0.023 0.000 1.287 218 I CA -0.256 61.057 61.300 0.021 0.000 1.311 218 I CB 0.120 38.136 38.000 0.027 0.000 1.315 218 I HN -0.235 nan 8.210 nan 0.000 0.459 219 K N 1.886 122.303 120.400 0.028 0.000 2.034 219 K HA -0.177 4.140 4.320 -0.005 0.000 0.214 219 K C 1.441 178.052 176.600 0.018 0.000 1.051 219 K CA 2.329 58.633 56.287 0.027 0.000 0.931 219 K CB 0.071 32.562 32.500 -0.014 0.000 0.715 219 K HN 0.326 nan 8.250 nan 0.000 0.446 220 E N -0.181 120.008 120.200 -0.017 0.000 2.463 220 E HA 0.022 4.369 4.350 -0.005 0.000 0.193 220 E C 0.753 177.285 176.600 -0.113 0.000 1.041 220 E CA 0.242 56.614 56.400 -0.047 0.000 0.879 220 E CB 0.603 30.293 29.700 -0.016 0.000 0.997 220 E HN 0.317 nan 8.360 nan 0.000 0.478 221 R N 0.072 120.502 120.500 -0.118 0.000 2.432 221 R HA 0.344 4.681 4.340 -0.005 0.000 0.260 221 R C 0.337 176.448 176.300 -0.316 0.000 0.935 221 R CA -0.043 55.986 56.100 -0.118 0.000 1.080 221 R CB 0.842 31.144 30.300 0.003 0.000 1.155 221 R HN 0.001 nan 8.270 nan 0.000 0.531 222 I N 1.038 121.332 120.570 -0.461 0.000 2.354 222 I HA 0.200 4.368 4.170 -0.005 0.000 0.292 222 I C -0.643 174.968 176.117 -0.842 0.000 0.989 222 I CA -0.688 60.292 61.300 -0.533 0.000 1.188 222 I CB 1.224 38.950 38.000 -0.457 0.000 1.342 222 I HN 0.029 nan 8.210 nan 0.000 0.457 223 H N 6.416 125.160 119.070 -0.543 0.000 2.727 223 H HA 0.520 5.073 4.556 -0.004 0.000 0.330 223 H C -0.823 174.130 175.328 -0.624 0.000 0.986 223 H CA -0.538 55.154 56.048 -0.593 0.000 1.251 223 H CB 1.456 30.792 29.762 -0.710 0.000 1.493 223 H HN 0.408 nan 8.280 nan 0.000 0.515 224 M N 3.135 122.419 119.600 -0.527 0.000 2.101 224 M HA 0.225 4.702 4.480 -0.005 0.000 0.340 224 M C -0.056 176.037 176.300 -0.344 0.000 1.057 224 M CA -0.254 54.794 55.300 -0.421 0.000 0.984 224 M CB 1.121 33.406 32.600 -0.524 0.000 1.560 224 M HN 0.822 nan 8.290 nan 0.000 0.435 225 H N 1.259 120.364 119.070 0.059 0.000 2.654 225 H HA 0.333 4.886 4.556 -0.004 0.000 0.264 225 H C 1.334 176.798 175.328 0.227 0.000 0.954 225 H CA 0.722 56.863 56.048 0.154 0.000 1.199 225 H CB 0.530 30.406 29.762 0.191 0.000 1.446 225 H HN 0.996 nan 8.280 nan 0.000 0.516 226 G N 1.405 110.406 108.800 0.335 0.000 2.598 226 G HA2 -0.383 3.575 3.960 -0.005 0.000 0.244 226 G HA3 -0.383 3.575 3.960 -0.005 0.000 0.244 226 G C 0.865 175.911 174.900 0.244 0.000 1.302 226 G CA 0.221 45.465 45.100 0.241 0.000 0.903 226 G HN 0.523 nan 8.290 nan 0.000 0.575 227 N N 0.547 119.354 118.700 0.178 0.000 2.424 227 N HA -0.053 4.684 4.740 -0.005 0.000 0.178 227 N C 0.963 176.574 175.510 0.169 0.000 1.060 227 N CA 1.185 54.364 53.050 0.216 0.000 0.901 227 N CB -0.187 38.368 38.487 0.115 0.000 0.979 227 N HN 0.734 nan 8.380 nan 0.000 0.451 228 N N 0.135 118.906 118.700 0.119 0.000 3.324 228 N HA 0.009 4.746 4.740 -0.005 0.000 0.302 228 N C -0.131 175.409 175.510 0.049 0.000 1.360 228 N CA -0.475 52.586 53.050 0.019 0.000 1.190 228 N CB -0.027 38.482 38.487 0.037 0.000 1.462 228 N HN 0.306 nan 8.380 nan 0.000 0.532 229 Y N 0.016 120.362 120.300 0.078 0.000 2.478 229 Y HA 0.356 4.903 4.550 -0.005 0.000 0.261 229 Y C 1.695 177.598 175.900 0.005 0.000 1.127 229 Y CA -0.253 57.889 58.100 0.071 0.000 1.288 229 Y CB 0.015 38.500 38.460 0.041 0.000 1.084 229 Y HN -0.039 nan 8.280 nan 0.000 0.530 230 K N 0.832 120.989 120.400 -0.405 0.000 2.001 230 K HA -0.247 4.070 4.320 -0.005 0.000 0.214 230 K C 1.929 178.513 176.600 -0.027 0.000 1.050 230 K CA 1.869 58.023 56.287 -0.221 0.000 0.934 230 K CB -0.482 31.855 32.500 -0.272 0.000 0.718 230 K HN 0.361 nan 8.250 nan 0.000 0.443 231 Q N 1.177 120.961 119.800 -0.027 0.000 2.079 231 Q HA -0.092 4.246 4.340 -0.005 0.000 0.200 231 Q C 2.043 178.067 176.000 0.040 0.000 0.974 231 Q CA 2.239 58.045 55.803 0.004 0.000 0.840 231 Q CB -0.288 28.451 28.738 0.002 0.000 0.898 231 Q HN 0.395 nan 8.270 nan 0.000 0.430 232 S N -0.495 115.265 115.700 0.099 0.000 2.383 232 S HA -0.130 4.337 4.470 -0.005 0.000 0.227 232 S C 1.867 176.552 174.600 0.142 0.000 1.026 232 S CA 1.062 59.376 58.200 0.189 0.000 0.981 232 S CB -0.594 62.850 63.200 0.407 0.000 0.818 232 S HN 0.361 nan 8.310 nan 0.000 0.472 233 L N 1.289 122.486 121.223 -0.044 0.000 2.093 233 L HA 0.223 4.560 4.340 -0.005 0.000 0.208 233 L C 2.262 179.165 176.870 0.056 0.000 1.085 233 L CA 1.361 56.135 54.840 -0.109 0.000 0.755 233 L CB -0.571 41.423 42.059 -0.109 0.000 0.904 233 L HN 0.320 nan 8.230 nan 0.000 0.435 234 L N -1.149 120.103 121.223 0.047 0.000 2.201 234 L HA -0.212 4.125 4.340 -0.005 0.000 0.212 234 L C 2.560 179.410 176.870 -0.034 0.000 1.105 234 L CA 0.997 55.856 54.840 0.032 0.000 0.775 234 L CB -0.466 41.602 42.059 0.016 0.000 0.913 234 L HN 0.406 nan 8.230 nan 0.000 0.440 235 Q N -0.925 118.828 119.800 -0.079 0.000 2.124 235 Q HA -0.194 4.143 4.340 -0.005 0.000 0.202 235 Q C 2.092 177.890 176.000 -0.338 0.000 0.977 235 Q CA 1.185 56.874 55.803 -0.189 0.000 0.850 235 Q CB -0.073 28.535 28.738 -0.217 0.000 0.901 235 Q HN 0.641 nan 8.270 nan 0.000 0.429 236 H N -1.498 117.355 119.070 -0.362 0.000 2.436 236 H HA -0.005 4.548 4.556 -0.005 0.000 0.294 236 H C 0.130 174.867 175.328 -0.985 0.000 1.048 236 H CA 0.845 56.426 56.048 -0.779 0.000 1.353 236 H CB 0.374 29.410 29.762 -1.210 0.000 1.414 236 H HN 0.135 nan 8.280 nan 0.000 0.536 237 F N 1.397 121.322 119.950 -0.041 0.000 2.564 237 F HA 0.294 4.818 4.527 -0.005 0.000 0.329 237 F C -2.370 173.400 175.800 -0.050 0.000 1.458 237 F CA -2.569 55.391 58.000 -0.068 0.000 1.117 237 F CB 0.948 39.877 39.000 -0.119 0.000 1.383 237 F HN -0.099 nan 8.300 nan 0.000 0.571 238 P HA 0.131 nan 4.420 nan 0.000 0.275 238 P C 0.044 177.371 177.300 0.046 0.000 1.227 238 P CA 0.289 63.406 63.100 0.028 0.000 0.781 238 P CB 1.105 32.797 31.700 -0.014 0.000 0.906 239 D N 0.699 121.118 120.400 0.032 0.000 3.079 239 D HA -0.182 4.455 4.640 -0.005 0.000 0.214 239 D C 0.905 177.247 176.300 0.070 0.000 1.145 239 D CA 1.481 55.501 54.000 0.033 0.000 0.958 239 D CB -1.245 39.571 40.800 0.027 0.000 1.117 239 D HN 0.652 nan 8.370 nan 0.000 0.416 240 I N -4.176 116.446 120.570 0.087 0.000 4.779 240 I HA 0.190 4.357 4.170 -0.005 0.000 0.339 240 I C 0.481 176.696 176.117 0.164 0.000 1.293 240 I CA -0.445 60.946 61.300 0.151 0.000 1.324 240 I CB 0.278 38.347 38.000 0.114 0.000 1.424 240 I HN -0.195 nan 8.210 nan 0.000 0.489 241 L N 3.906 125.155 121.223 0.043 0.000 2.436 241 L HA 0.443 4.781 4.340 -0.005 0.000 0.265 241 L C -2.010 174.730 176.870 -0.218 0.000 1.168 241 L CA -1.655 53.184 54.840 -0.002 0.000 0.815 241 L CB 0.285 42.367 42.059 0.038 0.000 1.109 241 L HN -0.039 nan 8.230 nan 0.000 0.462 242 P HA 0.050 nan 4.420 nan 0.000 0.274 242 P C 0.527 177.602 177.300 -0.376 0.000 1.256 242 P CA -0.555 62.273 63.100 -0.454 0.000 0.795 242 P CB 0.634 32.263 31.700 -0.120 0.000 1.038 243 L N -0.789 120.203 121.223 -0.384 0.000 2.127 243 L HA -0.135 4.202 4.340 -0.005 0.000 0.211 243 L C 1.861 178.598 176.870 -0.221 0.000 1.089 243 L CA 1.925 56.610 54.840 -0.259 0.000 0.757 243 L CB -2.014 39.923 42.059 -0.203 0.000 0.899 243 L HN 0.162 nan 8.230 nan 0.000 0.434 244 E N -0.663 119.335 120.200 -0.336 0.000 2.204 244 E HA -0.136 4.211 4.350 -0.005 0.000 0.195 244 E C 0.953 177.312 176.600 -0.402 0.000 0.990 244 E CA 1.246 57.375 56.400 -0.452 0.000 0.821 244 E CB -0.223 29.040 29.700 -0.728 0.000 0.750 244 E HN 0.700 nan 8.360 nan 0.000 0.477 245 Y N -1.043 119.271 120.300 0.024 0.000 2.607 245 Y HA 0.404 4.951 4.550 -0.005 0.000 0.266 245 Y C 1.233 177.187 175.900 0.090 0.000 1.178 245 Y CA -0.233 57.949 58.100 0.137 0.000 1.226 245 Y CB 0.593 39.075 38.460 0.036 0.000 1.144 245 Y HN 0.030 nan 8.280 nan 0.000 0.528 246 G N -0.272 108.571 108.800 0.072 0.000 2.137 246 G HA2 -0.208 3.750 3.960 -0.005 0.000 0.237 246 G HA3 -0.208 3.750 3.960 -0.005 0.000 0.237 246 G C 0.784 175.665 174.900 -0.031 0.000 1.002 246 G CA 0.174 45.276 45.100 0.002 0.000 0.702 246 G HN 0.736 nan 8.290 nan 0.000 0.515 247 G N -0.819 107.935 108.800 -0.076 0.000 3.387 247 G HA2 0.580 4.538 3.960 -0.005 0.000 0.195 247 G HA3 0.580 4.538 3.960 -0.005 0.000 0.195 247 G C 0.390 175.170 174.900 -0.201 0.000 1.853 247 G CA 0.292 45.321 45.100 -0.119 0.000 0.879 247 G HN 0.319 nan 8.290 nan 0.000 0.651 248 E N 0.275 120.259 120.200 -0.360 0.000 3.218 248 E HA 0.192 4.540 4.350 -0.005 0.000 0.265 248 E C 1.335 177.679 176.600 -0.426 0.000 1.393 248 E CA -0.132 56.030 56.400 -0.396 0.000 1.160 248 E CB 0.426 29.812 29.700 -0.524 0.000 1.272 248 E HN 0.511 nan 8.360 nan 0.000 0.720 249 E N -0.220 119.802 120.200 -0.297 0.000 2.318 249 E HA 0.018 4.365 4.350 -0.005 0.000 0.193 249 E C 0.355 176.879 176.600 -0.125 0.000 0.998 249 E CA 0.022 56.326 56.400 -0.160 0.000 0.859 249 E CB -0.140 29.536 29.700 -0.040 0.000 0.812 249 E HN 0.284 nan 8.360 nan 0.000 0.492 250 F N 0.168 120.094 119.950 -0.041 0.000 2.406 250 F HA 0.407 4.933 4.527 -0.001 0.000 0.327 250 F C 0.331 176.092 175.800 -0.065 0.000 1.153 250 F CA -1.253 56.718 58.000 -0.048 0.000 1.218 250 F CB 0.628 39.599 39.000 -0.047 0.000 1.215 250 F HN -0.355 nan 8.300 nan 0.000 0.570 251 S N 2.077 117.888 115.700 0.185 0.000 2.565 251 S HA 0.339 4.806 4.470 -0.005 0.000 0.290 251 S C 0.853 175.512 174.600 0.098 0.000 1.150 251 S CA -0.833 57.395 58.200 0.048 0.000 1.058 251 S CB 1.312 64.516 63.200 0.006 0.000 1.032 251 S HN 0.890 nan 8.310 nan 0.000 0.510 252 M N 2.919 122.511 119.600 -0.014 0.000 2.267 252 M HA -0.036 4.441 4.480 -0.005 0.000 0.263 252 M C 1.490 177.771 176.300 -0.031 0.000 1.063 252 M CA 1.701 56.986 55.300 -0.025 0.000 1.090 252 M CB -0.590 31.946 32.600 -0.107 0.000 1.392 252 M HN 0.714 nan 8.290 nan 0.000 0.422 253 E N 0.389 120.570 120.200 -0.032 0.000 2.110 253 E HA -0.171 4.176 4.350 -0.005 0.000 0.193 253 E C 1.743 178.334 176.600 -0.016 0.000 0.988 253 E CA 1.404 57.783 56.400 -0.035 0.000 0.804 253 E CB -0.724 28.958 29.700 -0.029 0.000 0.745 253 E HN 0.574 nan 8.360 nan 0.000 0.458 254 D N 0.747 121.150 120.400 0.006 0.000 2.097 254 D HA -0.129 4.508 4.640 -0.005 0.000 0.195 254 D C 2.007 178.292 176.300 -0.024 0.000 0.989 254 D CA 0.613 54.612 54.000 -0.001 0.000 0.827 254 D CB -0.154 40.655 40.800 0.015 0.000 0.966 254 D HN 0.124 nan 8.370 nan 0.000 0.456 255 I N 1.213 121.766 120.570 -0.029 0.000 2.163 255 I HA -0.243 3.925 4.170 -0.005 0.000 0.243 255 I C 2.681 178.770 176.117 -0.046 0.000 1.085 255 I CA 0.613 61.871 61.300 -0.070 0.000 1.347 255 I CB -1.402 36.551 38.000 -0.078 0.000 1.044 255 I HN 0.101 nan 8.210 nan 0.000 0.408 256 C N 0.159 119.431 119.300 -0.047 0.000 2.432 256 C HA -0.186 4.272 4.460 -0.005 0.000 0.277 256 C C 2.958 177.969 174.990 0.035 0.000 1.249 256 C CA 0.993 59.997 59.018 -0.023 0.000 1.725 256 C CB -1.009 26.703 27.740 -0.047 0.000 2.028 256 C HN 0.533 nan 8.230 nan 0.000 0.477 257 Q N 1.236 121.045 119.800 0.015 0.000 2.084 257 Q HA -0.168 4.169 4.340 -0.005 0.000 0.202 257 Q C 1.900 177.920 176.000 0.034 0.000 0.978 257 Q CA 1.859 57.674 55.803 0.021 0.000 0.844 257 Q CB -0.351 28.391 28.738 0.007 0.000 0.898 257 Q HN 0.665 nan 8.270 nan 0.000 0.426 258 E N -0.839 119.383 120.200 0.036 0.000 2.077 258 E HA -0.200 4.147 4.350 -0.005 0.000 0.193 258 E C 1.660 178.335 176.600 0.124 0.000 0.989 258 E CA 1.023 57.452 56.400 0.048 0.000 0.800 258 E CB -0.438 29.267 29.700 0.009 0.000 0.746 258 E HN 0.531 nan 8.360 nan 0.000 0.452 259 W N 1.347 122.605 121.300 -0.071 0.000 2.381 259 W HA -0.167 4.489 4.660 -0.007 0.000 0.301 259 W C 1.918 178.461 176.519 0.041 0.000 1.205 259 W CA 1.511 58.834 57.345 -0.037 0.000 1.285 259 W CB -0.057 29.295 29.460 -0.181 0.000 1.133 259 W HN 0.075 nan 8.180 nan 0.000 0.521 260 T N 1.041 115.622 114.554 0.046 0.000 2.635 260 T HA -0.296 4.051 4.350 -0.005 0.000 0.267 260 T C 1.370 176.018 174.700 -0.086 0.000 1.040 260 T CA 2.159 64.244 62.100 -0.025 0.000 1.156 260 T CB -0.748 68.137 68.868 0.028 0.000 0.863 260 T HN 0.305 nan 8.240 nan 0.000 0.430 261 N N 0.081 118.755 118.700 -0.043 0.000 2.061 261 N HA -0.132 4.606 4.740 -0.005 0.000 0.193 261 N C 1.688 177.143 175.510 -0.093 0.000 1.030 261 N CA 1.279 54.301 53.050 -0.047 0.000 0.856 261 N CB -0.291 38.193 38.487 -0.005 0.000 1.023 261 N HN 0.258 nan 8.380 nan 0.000 0.424 262 F N 2.073 121.845 119.950 -0.297 0.000 2.134 262 F HA -0.098 4.424 4.527 -0.008 0.000 0.299 262 F C 2.027 177.550 175.800 -0.462 0.000 1.097 262 F CA 0.965 58.717 58.000 -0.412 0.000 1.264 262 F CB -0.169 38.464 39.000 -0.612 0.000 1.001 262 F HN -0.045 nan 8.300 nan 0.000 0.479 263 I N 0.246 120.441 120.570 -0.624 0.000 2.208 263 I HA -0.330 3.837 4.170 -0.005 0.000 0.245 263 I C 2.302 178.186 176.117 -0.389 0.000 1.097 263 I CA 1.386 62.370 61.300 -0.526 0.000 1.363 263 I CB -1.294 36.502 38.000 -0.340 0.000 1.051 263 I HN 0.235 nan 8.210 nan 0.000 0.413 264 M N 0.144 119.575 119.600 -0.281 0.000 2.175 264 M HA -0.168 4.309 4.480 -0.005 0.000 0.264 264 M C 2.182 178.355 176.300 -0.212 0.000 1.063 264 M CA 1.349 56.529 55.300 -0.200 0.000 1.119 264 M CB -1.229 31.302 32.600 -0.115 0.000 1.377 264 M HN 0.230 nan 8.290 nan 0.000 0.415 265 K N 0.714 120.960 120.400 -0.256 0.000 2.097 265 K HA -0.081 4.237 4.320 -0.005 0.000 0.206 265 K C 1.183 177.616 176.600 -0.278 0.000 1.049 265 K CA 1.531 57.678 56.287 -0.234 0.000 0.933 265 K CB 0.109 32.476 32.500 -0.223 0.000 0.717 265 K HN 0.324 nan 8.250 nan 0.000 0.442 266 S N 0.971 116.412 115.700 -0.432 0.000 2.679 266 S HA 0.009 4.477 4.470 -0.005 0.000 0.233 266 S C 0.976 175.470 174.600 -0.178 0.000 0.951 266 S CA -0.089 57.913 58.200 -0.330 0.000 0.973 266 S CB 0.203 63.092 63.200 -0.520 0.000 0.778 266 S HN 0.436 nan 8.310 nan 0.000 0.477 267 E N 2.010 122.088 120.200 -0.203 0.000 2.150 267 E HA -0.211 4.137 4.350 -0.005 0.000 0.193 267 E C 0.673 177.196 176.600 -0.128 0.000 0.985 267 E CA 1.296 57.545 56.400 -0.251 0.000 0.814 267 E CB -0.294 29.216 29.700 -0.316 0.000 0.752 267 E HN 0.248 nan 8.360 nan 0.000 0.466 268 D N 0.164 120.545 120.400 -0.031 0.000 2.144 268 D HA -0.164 4.473 4.640 -0.005 0.000 0.200 268 D C 1.653 177.984 176.300 0.051 0.000 0.978 268 D CA 1.019 55.037 54.000 0.031 0.000 0.833 268 D CB -0.373 40.449 40.800 0.037 0.000 0.961 268 D HN 0.327 nan 8.370 nan 0.000 0.470 269 Y N 1.385 121.655 120.300 -0.051 0.000 2.200 269 Y HA -0.098 4.451 4.550 -0.000 0.000 0.290 269 Y C 2.107 178.005 175.900 -0.004 0.000 1.137 269 Y CA 1.152 59.238 58.100 -0.024 0.000 1.163 269 Y CB -0.373 38.064 38.460 -0.039 0.000 0.988 269 Y HN -0.115 nan 8.280 nan 0.000 0.518 270 L N -0.250 120.905 121.223 -0.113 0.000 2.046 270 L HA -0.208 4.129 4.340 -0.005 0.000 0.208 270 L C 2.563 179.364 176.870 -0.115 0.000 1.077 270 L CA 1.679 56.427 54.840 -0.153 0.000 0.747 270 L CB -0.744 41.268 42.059 -0.078 0.000 0.896 270 L HN 0.308 nan 8.230 nan 0.000 0.432 271 S N -1.385 114.293 115.700 -0.038 0.000 2.489 271 S HA -0.114 4.354 4.470 -0.005 0.000 0.228 271 S C 2.067 176.650 174.600 -0.028 0.000 0.995 271 S CA 0.728 58.950 58.200 0.036 0.000 0.934 271 S CB -0.347 62.956 63.200 0.173 0.000 0.771 271 S HN 0.520 nan 8.310 nan 0.000 0.522 272 S N 2.854 118.500 115.700 -0.090 0.000 2.428 272 S HA 0.017 4.484 4.470 -0.005 0.000 0.230 272 S C 1.632 176.142 174.600 -0.150 0.000 1.014 272 S CA 0.620 58.760 58.200 -0.100 0.000 0.957 272 S CB -0.920 62.236 63.200 -0.073 0.000 0.784 272 S HN 0.814 nan 8.310 nan 0.000 0.499 273 I N -0.601 119.819 120.570 -0.249 0.000 3.855 273 I HA 0.424 4.591 4.170 -0.005 0.000 0.327 273 I C -0.151 175.932 176.117 -0.058 0.000 1.359 273 I CA -0.450 60.744 61.300 -0.177 0.000 1.142 273 I CB 0.157 37.994 38.000 -0.272 0.000 1.041 273 I HN -0.023 nan 8.210 nan 0.000 0.403 274 S N 2.370 118.044 115.700 -0.043 0.000 2.399 274 S HA 0.747 5.214 4.470 -0.005 0.000 0.301 274 S C 0.160 174.758 174.600 -0.003 0.000 1.093 274 S CA 0.382 58.581 58.200 -0.002 0.000 1.077 274 S CB 0.401 63.609 63.200 0.014 0.000 0.980 274 S HN 0.735 nan 8.310 nan 0.000 0.494 275 E N 0.000 120.202 120.200 0.004 0.000 2.725 275 E HA 0.000 4.347 4.350 -0.005 0.000 0.291 275 E CA 0.000 nan 56.400 nan 0.000 0.976 275 E CB 0.000 nan 29.700 nan 0.000 0.812 275 E HN 0.000 nan 8.360 nan 0.000 0.440