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 3mt6_1_b DATA FIRST_RESID 2 DATA SEQUENCE LVPMVXXXXX XXXXXFDIYS RLLKERVIFL TGQVEDHMAN LIVAQMLFLE DATA SEQUENCE AENPEKDIYL YINSPGGVIT AGMSIYDTMQ FIKPDVSTIC MGQAASMGAF DATA SEQUENCE LLTAGAKGKR FCLPNSRVMI HQPLGGYQGQ ATDIEIHARE ILKVKGRMNE DATA SEQUENCE LMALHTGQSL EQIERDTERD RFLSAPEAVE YGLVDSILTH 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 2 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.863 176.870 -0.012 0.000 1.165 2 L CA 0.000 54.838 54.840 -0.003 0.000 0.813 2 L CB 0.000 42.057 42.059 -0.002 0.000 0.961 3 V N 1.673 121.580 119.914 -0.010 0.000 2.406 3 V HA 0.500 4.620 4.120 0.001 0.000 0.272 3 V C -1.941 174.123 176.094 -0.050 0.000 1.043 3 V CA -1.127 61.148 62.300 -0.041 0.000 0.915 3 V CB 0.664 32.477 31.823 -0.017 0.000 0.988 3 V HN 0.745 nan 8.190 nan 0.000 0.466 4 P HA 0.130 nan 4.420 nan 0.000 0.266 4 P C -0.334 176.944 177.300 -0.037 0.000 1.195 4 P CA 0.015 63.083 63.100 -0.054 0.000 0.768 4 P CB 0.306 31.964 31.700 -0.071 0.000 0.838 5 M N 2.135 121.729 119.600 -0.009 0.000 2.314 5 M HA 0.431 4.911 4.480 0.001 0.000 0.342 5 M C 0.283 176.595 176.300 0.019 0.000 1.171 5 M CA -0.711 54.600 55.300 0.018 0.000 1.098 5 M CB 1.130 33.745 32.600 0.025 0.000 1.559 5 M HN 0.218 nan 8.290 nan 0.000 0.459 18 D N 1.114 121.615 120.400 0.168 0.000 2.294 18 D HA 0.245 4.886 4.640 0.001 0.000 0.250 18 D C 1.229 177.516 176.300 -0.021 0.000 1.058 18 D CA -0.414 53.611 54.000 0.041 0.000 0.950 18 D CB 2.036 42.845 40.800 0.015 0.000 1.158 18 D HN 0.470 nan 8.370 nan 0.000 0.453 19 I N 0.927 121.432 120.570 -0.108 0.000 2.194 19 I HA -0.337 3.834 4.170 0.001 0.000 0.246 19 I C 1.655 177.667 176.117 -0.175 0.000 1.093 19 I CA 1.548 62.737 61.300 -0.186 0.000 1.355 19 I CB -0.300 37.490 38.000 -0.350 0.000 1.046 19 I HN 0.413 nan 8.210 nan 0.000 0.413 20 Y N 0.070 120.332 120.300 -0.064 0.000 2.263 20 Y HA -0.137 4.414 4.550 0.001 0.000 0.292 20 Y C 2.824 178.673 175.900 -0.084 0.000 1.130 20 Y CA 1.392 59.465 58.100 -0.045 0.000 1.179 20 Y CB -1.097 37.322 38.460 -0.069 0.000 0.998 20 Y HN 0.123 nan 8.280 nan 0.000 0.532 21 S N -0.303 115.356 115.700 -0.068 0.000 2.382 21 S HA -0.205 4.265 4.470 0.001 0.000 0.228 21 S C 2.081 176.438 174.600 -0.405 0.000 1.027 21 S CA 1.348 59.317 58.200 -0.385 0.000 0.991 21 S CB -0.231 62.512 63.200 -0.761 0.000 0.823 21 S HN 0.249 nan 8.310 nan 0.000 0.469 22 R N 1.143 121.540 120.500 -0.172 0.000 2.096 22 R HA 0.077 4.417 4.340 0.001 0.000 0.235 22 R C 1.765 178.115 176.300 0.083 0.000 1.127 22 R CA 1.155 57.297 56.100 0.070 0.000 0.968 22 R CB -0.801 29.585 30.300 0.144 0.000 0.861 22 R HN 0.277 nan 8.270 nan 0.000 0.440 23 L N -0.104 121.173 121.223 0.090 0.000 2.179 23 L HA 0.020 4.361 4.340 0.001 0.000 0.208 23 L C 1.969 178.893 176.870 0.091 0.000 1.096 23 L CA 0.953 55.870 54.840 0.129 0.000 0.779 23 L CB -0.738 41.479 42.059 0.264 0.000 0.922 23 L HN 0.209 nan 8.230 nan 0.000 0.443 24 L N -0.340 120.925 121.223 0.069 0.000 2.131 24 L HA -0.207 4.134 4.340 0.001 0.000 0.210 24 L C 2.425 179.345 176.870 0.084 0.000 1.092 24 L CA 1.717 56.586 54.840 0.048 0.000 0.759 24 L CB -0.600 41.452 42.059 -0.011 0.000 0.903 24 L HN 0.184 nan 8.230 nan 0.000 0.435 25 K N -0.640 119.812 120.400 0.086 0.000 2.280 25 K HA -0.126 4.195 4.320 0.001 0.000 0.202 25 K C 0.817 177.495 176.600 0.129 0.000 1.047 25 K CA 1.133 57.511 56.287 0.151 0.000 0.942 25 K CB 0.139 32.768 32.500 0.216 0.000 0.739 25 K HN 0.352 nan 8.250 nan 0.000 0.457 26 E N 0.341 120.603 120.200 0.104 0.000 2.451 26 E HA 0.055 4.406 4.350 0.001 0.000 0.194 26 E C -0.439 176.226 176.600 0.109 0.000 1.027 26 E CA -0.028 56.428 56.400 0.095 0.000 0.914 26 E CB 0.397 30.141 29.700 0.073 0.000 1.054 26 E HN 0.197 nan 8.360 nan 0.000 0.461 27 R N -0.793 119.766 120.500 0.099 0.000 3.774 27 R HA -0.111 4.229 4.340 0.001 0.000 0.320 27 R C -0.490 175.853 176.300 0.071 0.000 1.175 27 R CA 0.346 56.499 56.100 0.090 0.000 0.849 27 R CB -2.363 27.992 30.300 0.092 0.000 1.365 27 R HN -0.063 nan 8.270 nan 0.000 0.502 28 V N 2.074 121.974 119.914 -0.024 0.000 2.398 28 V HA 0.496 4.617 4.120 0.001 0.000 0.286 28 V C 0.577 176.508 176.094 -0.271 0.000 1.026 28 V CA -0.401 61.740 62.300 -0.266 0.000 0.868 28 V CB 1.767 33.322 31.823 -0.447 0.000 0.982 28 V HN 0.138 nan 8.190 nan 0.000 0.443 29 I N 4.630 124.983 120.570 -0.361 0.000 2.530 29 I HA 0.500 4.671 4.170 0.001 0.000 0.297 29 I C -0.923 174.987 176.117 -0.345 0.000 1.011 29 I CA -0.419 60.756 61.300 -0.208 0.000 1.107 29 I CB 2.016 39.960 38.000 -0.094 0.000 1.285 29 I HN 0.392 nan 8.210 nan 0.000 0.436 30 F N 5.684 125.582 119.950 -0.087 0.000 2.420 30 F HA 0.463 4.990 4.527 0.001 0.000 0.342 30 F C -0.075 175.697 175.800 -0.046 0.000 1.113 30 F CA -0.516 57.460 58.000 -0.040 0.000 1.059 30 F CB 1.421 40.368 39.000 -0.088 0.000 1.128 30 F HN 0.232 nan 8.300 nan 0.000 0.475 31 L N 3.907 125.231 121.223 0.168 0.000 2.295 31 L HA 0.535 4.875 4.340 0.001 0.000 0.281 31 L C -0.956 175.992 176.870 0.131 0.000 1.018 31 L CA 0.092 54.999 54.840 0.111 0.000 0.841 31 L CB 0.528 42.639 42.059 0.087 0.000 1.218 31 L HN 0.606 nan 8.230 nan 0.000 0.424 32 T N 3.743 118.351 114.554 0.089 0.000 2.840 32 T HA 0.716 5.067 4.350 0.001 0.000 0.287 32 T C 0.230 174.959 174.700 0.048 0.000 0.991 32 T CA 0.207 62.354 62.100 0.079 0.000 0.964 32 T CB 1.605 70.502 68.868 0.047 0.000 0.954 32 T HN 1.020 nan 8.240 nan 0.000 0.438 33 G N 2.952 111.784 108.800 0.054 0.000 2.553 33 G HA2 -0.195 3.766 3.960 0.001 0.000 0.242 33 G HA3 -0.195 3.766 3.960 0.001 0.000 0.242 33 G C -0.535 174.389 174.900 0.040 0.000 1.277 33 G CA -0.821 44.304 45.100 0.042 0.000 0.910 33 G HN 0.771 nan 8.290 nan 0.000 0.576 34 Q N -0.276 119.544 119.800 0.034 0.000 2.286 34 Q HA 0.284 4.624 4.340 0.001 0.000 0.290 34 Q C 0.569 176.588 176.000 0.032 0.000 1.049 34 Q CA 0.200 56.022 55.803 0.032 0.000 0.923 34 Q CB 1.055 29.810 28.738 0.028 0.000 1.183 34 Q HN 0.541 nan 8.270 nan 0.000 0.383 35 V N 4.419 124.352 119.914 0.032 0.000 2.427 35 V HA 0.054 4.174 4.120 0.001 0.000 0.268 35 V C 0.089 176.193 176.094 0.017 0.000 1.046 35 V CA 0.190 62.508 62.300 0.031 0.000 0.970 35 V CB 0.598 32.443 31.823 0.038 0.000 1.001 35 V HN 0.797 nan 8.190 nan 0.000 0.476 36 E N 2.155 122.361 120.200 0.010 0.000 2.445 36 E HA 0.404 4.755 4.350 0.001 0.000 0.279 36 E C -0.049 176.528 176.600 -0.039 0.000 1.018 36 E CA -0.789 55.602 56.400 -0.015 0.000 0.816 36 E CB 0.503 30.195 29.700 -0.013 0.000 1.356 36 E HN 0.140 nan 8.360 nan 0.000 0.462 37 D N -0.102 120.233 120.400 -0.108 0.000 2.126 37 D HA -0.205 4.435 4.640 0.001 0.000 0.190 37 D C 1.375 177.605 176.300 -0.117 0.000 1.001 37 D CA 2.214 56.116 54.000 -0.162 0.000 0.841 37 D CB -0.331 40.289 40.800 -0.299 0.000 0.949 37 D HN 0.614 nan 8.370 nan 0.000 0.446 38 H N -0.676 118.395 119.070 0.003 0.000 2.357 38 H HA -0.067 4.490 4.556 0.001 0.000 0.301 38 H C 2.171 177.496 175.328 -0.006 0.000 1.082 38 H CA 1.466 57.512 56.048 -0.003 0.000 1.342 38 H CB -0.082 29.677 29.762 -0.005 0.000 1.389 38 H HN 0.190 nan 8.280 nan 0.000 0.511 39 M N 0.166 119.830 119.600 0.107 0.000 2.229 39 M HA 0.079 4.560 4.480 0.001 0.000 0.264 39 M C 2.317 178.640 176.300 0.037 0.000 1.063 39 M CA 1.794 57.125 55.300 0.052 0.000 1.114 39 M CB -0.210 32.411 32.600 0.035 0.000 1.387 39 M HN 0.139 nan 8.290 nan 0.000 0.420 40 A N 1.015 123.856 122.820 0.035 0.000 1.872 40 A HA -0.078 4.243 4.320 0.001 0.000 0.214 40 A C 2.058 179.660 177.584 0.030 0.000 1.187 40 A CA 1.696 53.751 52.037 0.030 0.000 0.614 40 A CB -0.906 18.108 19.000 0.023 0.000 0.826 40 A HN 0.630 nan 8.150 nan 0.000 0.442 41 N N -0.093 118.628 118.700 0.034 0.000 2.223 41 N HA -0.138 4.602 4.740 0.001 0.000 0.185 41 N C 1.539 177.068 175.510 0.032 0.000 1.016 41 N CA 1.333 54.404 53.050 0.036 0.000 0.863 41 N CB -0.488 38.031 38.487 0.054 0.000 0.983 41 N HN 0.392 nan 8.380 nan 0.000 0.429 42 L N 1.305 122.547 121.223 0.032 0.000 2.093 42 L HA 0.028 4.369 4.340 0.001 0.000 0.208 42 L C 2.000 178.872 176.870 0.004 0.000 1.085 42 L CA 1.090 55.936 54.840 0.009 0.000 0.755 42 L CB -0.330 41.728 42.059 -0.001 0.000 0.904 42 L HN 0.080 nan 8.230 nan 0.000 0.435 43 I N -2.032 118.546 120.570 0.013 0.000 2.252 43 I HA -0.252 3.919 4.170 0.001 0.000 0.245 43 I C 2.291 178.422 176.117 0.022 0.000 1.102 43 I CA 0.879 62.187 61.300 0.014 0.000 1.385 43 I CB -0.305 37.708 38.000 0.021 0.000 1.064 43 I HN 0.040 nan 8.210 nan 0.000 0.414 44 V N 1.235 121.165 119.914 0.025 0.000 2.287 44 V HA -0.336 3.785 4.120 0.001 0.000 0.248 44 V C 2.767 178.882 176.094 0.035 0.000 1.053 44 V CA 2.147 64.463 62.300 0.027 0.000 1.027 44 V CB -1.056 30.778 31.823 0.020 0.000 0.646 44 V HN 0.508 nan 8.190 nan 0.000 0.447 45 A N -0.911 121.927 122.820 0.031 0.000 1.908 45 A HA -0.310 4.011 4.320 0.001 0.000 0.218 45 A C 2.172 179.799 177.584 0.072 0.000 1.181 45 A CA 2.104 54.166 52.037 0.041 0.000 0.627 45 A CB -0.505 18.504 19.000 0.015 0.000 0.818 45 A HN 0.655 nan 8.150 nan 0.000 0.445 46 Q N -1.052 118.776 119.800 0.047 0.000 2.084 46 Q HA -0.122 4.219 4.340 0.001 0.000 0.202 46 Q C 2.235 178.313 176.000 0.130 0.000 0.978 46 Q CA 1.679 57.526 55.803 0.074 0.000 0.844 46 Q CB -0.275 28.477 28.738 0.023 0.000 0.898 46 Q HN 0.721 nan 8.270 nan 0.000 0.426 47 M N 0.194 119.842 119.600 0.079 0.000 2.086 47 M HA -0.174 4.307 4.480 0.001 0.000 0.261 47 M C 2.152 178.501 176.300 0.083 0.000 1.067 47 M CA 1.400 56.738 55.300 0.063 0.000 1.116 47 M CB -0.283 32.340 32.600 0.037 0.000 1.348 47 M HN 0.226 nan 8.290 nan 0.000 0.407 48 L N -0.963 120.319 121.223 0.097 0.000 2.046 48 L HA -0.222 4.119 4.340 0.001 0.000 0.208 48 L C 2.520 179.457 176.870 0.113 0.000 1.077 48 L CA 1.300 56.199 54.840 0.099 0.000 0.747 48 L CB -0.752 41.358 42.059 0.084 0.000 0.896 48 L HN 0.228 nan 8.230 nan 0.000 0.432 49 F N 0.783 120.740 119.950 0.012 0.000 2.102 49 F HA -0.220 4.307 4.527 0.001 0.000 0.298 49 F C 2.224 178.030 175.800 0.010 0.000 1.105 49 F CA 1.526 59.532 58.000 0.011 0.000 1.239 49 F CB -0.172 38.832 39.000 0.006 0.000 0.991 49 F HN -0.135 nan 8.300 nan 0.000 0.474 50 L N 0.148 121.402 121.223 0.052 0.000 2.046 50 L HA -0.216 4.124 4.340 0.001 0.000 0.208 50 L C 2.539 179.339 176.870 -0.117 0.000 1.077 50 L CA 1.929 56.733 54.840 -0.060 0.000 0.747 50 L CB -0.932 41.152 42.059 0.041 0.000 0.896 50 L HN 0.280 nan 8.230 nan 0.000 0.432 51 E N 0.519 120.682 120.200 -0.061 0.000 2.077 51 E HA -0.252 4.099 4.350 0.001 0.000 0.193 51 E C 2.212 178.758 176.600 -0.090 0.000 0.989 51 E CA 1.238 57.605 56.400 -0.056 0.000 0.800 51 E CB 0.032 29.731 29.700 -0.001 0.000 0.746 51 E HN 0.457 nan 8.360 nan 0.000 0.452 52 A N 1.106 123.852 122.820 -0.123 0.000 1.902 52 A HA -0.226 4.095 4.320 0.001 0.000 0.217 52 A C 1.980 179.446 177.584 -0.198 0.000 1.181 52 A CA 1.623 53.573 52.037 -0.143 0.000 0.623 52 A CB -0.505 18.406 19.000 -0.149 0.000 0.818 52 A HN 0.327 nan 8.150 nan 0.000 0.443 53 E N -0.706 119.299 120.200 -0.323 0.000 2.017 53 E HA -0.138 4.213 4.350 0.001 0.000 0.193 53 E C 0.332 176.845 176.600 -0.146 0.000 0.997 53 E CA 0.975 57.209 56.400 -0.275 0.000 0.804 53 E CB -0.002 29.484 29.700 -0.358 0.000 0.757 53 E HN 0.507 nan 8.360 nan 0.000 0.448 54 N N -0.832 117.794 118.700 -0.123 0.000 2.519 54 N HA 0.114 4.855 4.740 0.001 0.000 0.286 54 N C -2.509 172.956 175.510 -0.074 0.000 1.079 54 N CA -1.579 51.424 53.050 -0.078 0.000 0.878 54 N CB 1.789 40.243 38.487 -0.055 0.000 1.375 54 N HN -0.240 nan 8.380 nan 0.000 0.514 55 P HA 0.094 nan 4.420 nan 0.000 0.229 55 P C 0.149 177.410 177.300 -0.066 0.000 1.160 55 P CA 0.982 64.043 63.100 -0.065 0.000 0.777 55 P CB 0.739 32.404 31.700 -0.059 0.000 0.814 56 E N -1.031 119.134 120.200 -0.057 0.000 2.290 56 E HA 0.079 4.430 4.350 0.001 0.000 0.197 56 E C 0.660 177.227 176.600 -0.056 0.000 0.948 56 E CA 0.276 56.644 56.400 -0.054 0.000 0.895 56 E CB -0.204 29.472 29.700 -0.041 0.000 0.865 56 E HN 0.118 nan 8.360 nan 0.000 0.486 57 K N 1.710 122.078 120.400 -0.053 0.000 2.382 57 K HA 0.026 4.347 4.320 0.001 0.000 0.275 57 K C -0.553 175.987 176.600 -0.100 0.000 1.009 57 K CA -0.312 55.944 56.287 -0.051 0.000 0.970 57 K CB 0.454 32.938 32.500 -0.027 0.000 0.934 57 K HN -0.033 nan 8.250 nan 0.000 0.479 58 D N 2.215 122.534 120.400 -0.135 0.000 2.472 58 D HA 0.055 4.696 4.640 0.001 0.000 0.237 58 D C 0.042 176.069 176.300 -0.454 0.000 1.141 58 D CA 0.470 54.290 54.000 -0.300 0.000 0.875 58 D CB 0.472 41.053 40.800 -0.365 0.000 1.192 58 D HN 0.281 nan 8.370 nan 0.000 0.450 59 I N 1.636 121.917 120.570 -0.482 0.000 2.562 59 I HA 0.262 4.432 4.170 0.001 0.000 0.301 59 I C -0.755 175.012 176.117 -0.584 0.000 1.003 59 I CA -0.903 60.148 61.300 -0.415 0.000 1.127 59 I CB 1.165 39.053 38.000 -0.187 0.000 1.304 59 I HN 0.195 nan 8.210 nan 0.000 0.446 60 Y N 5.430 125.672 120.300 -0.098 0.000 2.328 60 Y HA 0.478 5.029 4.550 0.001 0.000 0.336 60 Y C -0.535 175.214 175.900 -0.251 0.000 0.960 60 Y CA -0.796 57.227 58.100 -0.129 0.000 1.134 60 Y CB 1.604 39.958 38.460 -0.178 0.000 1.166 60 Y HN 0.281 nan 8.280 nan 0.000 0.464 61 L N 5.160 126.410 121.223 0.045 0.000 2.301 61 L HA 0.478 4.819 4.340 0.001 0.000 0.278 61 L C -1.708 175.272 176.870 0.183 0.000 1.022 61 L CA -0.862 53.980 54.840 0.003 0.000 0.854 61 L CB -0.092 41.981 42.059 0.023 0.000 1.226 61 L HN 0.388 nan 8.230 nan 0.000 0.429 62 Y N 5.991 126.197 120.300 -0.157 0.000 2.404 62 Y HA 0.399 4.949 4.550 0.001 0.000 0.344 62 Y C 0.279 176.178 175.900 -0.001 0.000 0.995 62 Y CA -1.110 56.912 58.100 -0.130 0.000 1.201 62 Y CB 0.459 38.707 38.460 -0.354 0.000 1.151 62 Y HN 0.385 nan 8.280 nan 0.000 0.517 63 I N 4.267 124.950 120.570 0.188 0.000 2.330 63 I HA 0.237 4.407 4.170 0.001 0.000 0.289 63 I C -0.051 176.142 176.117 0.127 0.000 1.001 63 I CA -0.531 60.854 61.300 0.140 0.000 1.193 63 I CB 1.178 39.238 38.000 0.100 0.000 1.345 63 I HN 0.439 nan 8.210 nan 0.000 0.461 64 N N 4.869 123.650 118.700 0.135 0.000 2.648 64 N HA 0.340 5.081 4.740 0.001 0.000 0.261 64 N C -1.562 174.000 175.510 0.087 0.000 1.138 64 N CA -0.120 52.994 53.050 0.107 0.000 0.804 64 N CB 1.389 39.950 38.487 0.122 0.000 1.237 64 N HN 0.570 nan 8.380 nan 0.000 0.532 65 S N 2.800 118.541 115.700 0.069 0.000 2.533 65 S HA 0.577 5.047 4.470 0.001 0.000 0.271 65 S C -2.515 172.111 174.600 0.043 0.000 1.143 65 S CA -1.052 57.182 58.200 0.057 0.000 0.891 65 S CB 1.657 64.892 63.200 0.060 0.000 1.105 65 S HN 0.329 nan 8.310 nan 0.000 0.468 66 P HA 0.303 nan 4.420 nan 0.000 0.255 66 P C 0.870 178.178 177.300 0.014 0.000 1.248 66 P CA 0.918 64.034 63.100 0.028 0.000 0.807 66 P CB -0.250 31.473 31.700 0.038 0.000 1.150 67 G N -1.064 107.749 108.800 0.022 0.000 2.548 67 G HA2 0.255 4.216 3.960 0.001 0.000 0.208 67 G HA3 0.255 4.216 3.960 0.001 0.000 0.208 67 G C -0.166 174.754 174.900 0.033 0.000 1.308 67 G CA -0.309 44.805 45.100 0.024 0.000 0.924 67 G HN 0.618 nan 8.290 nan 0.000 0.540 68 G N -2.807 106.014 108.800 0.035 0.000 2.513 68 G HA2 0.526 4.486 3.960 0.001 0.000 0.182 68 G HA3 0.526 4.486 3.960 0.001 0.000 0.182 68 G C -0.496 174.415 174.900 0.019 0.000 1.190 68 G CA 0.640 45.758 45.100 0.029 0.000 0.987 68 G HN 1.879 nan 8.290 nan 0.000 0.479 69 V N 2.335 122.254 119.914 0.009 0.000 2.529 69 V HA 0.173 4.294 4.120 0.001 0.000 0.292 69 V C 1.862 177.950 176.094 -0.010 0.000 1.028 69 V CA 0.279 62.577 62.300 -0.003 0.000 1.074 69 V CB 0.818 32.635 31.823 -0.011 0.000 0.958 69 V HN 0.570 nan 8.190 nan 0.000 0.481 70 I N 3.758 124.313 120.570 -0.026 0.000 2.202 70 I HA -0.196 3.975 4.170 0.001 0.000 0.242 70 I C 2.636 178.727 176.117 -0.043 0.000 1.091 70 I CA 1.874 63.141 61.300 -0.055 0.000 1.368 70 I CB -0.472 37.477 38.000 -0.086 0.000 1.058 70 I HN 0.925 nan 8.210 nan 0.000 0.410 71 T N -0.359 114.177 114.554 -0.030 0.000 2.788 71 T HA -0.143 4.207 4.350 0.001 0.000 0.268 71 T C 2.008 176.708 174.700 -0.000 0.000 1.044 71 T CA 1.099 63.189 62.100 -0.017 0.000 1.139 71 T CB -0.545 68.313 68.868 -0.016 0.000 0.867 71 T HN 0.349 nan 8.240 nan 0.000 0.454 72 A N 1.922 124.740 122.820 -0.004 0.000 1.877 72 A HA 0.230 4.550 4.320 0.001 0.000 0.216 72 A C 2.774 180.379 177.584 0.035 0.000 1.186 72 A CA 1.728 53.768 52.037 0.005 0.000 0.620 72 A CB -1.634 17.362 19.000 -0.008 0.000 0.822 72 A HN 0.630 nan 8.150 nan 0.000 0.443 73 G N -1.093 107.732 108.800 0.042 0.000 2.422 73 G HA2 -0.168 3.793 3.960 0.001 0.000 0.218 73 G HA3 -0.168 3.793 3.960 0.001 0.000 0.218 73 G C 1.411 176.397 174.900 0.142 0.000 1.146 73 G CA 1.235 46.388 45.100 0.089 0.000 0.769 73 G HN 0.343 nan 8.290 nan 0.000 0.547 74 M N 2.028 121.687 119.600 0.098 0.000 2.394 74 M HA -0.012 4.468 4.480 0.001 0.000 0.264 74 M C 2.834 179.237 176.300 0.172 0.000 1.073 74 M CA 1.280 56.672 55.300 0.152 0.000 1.111 74 M CB -0.899 31.734 32.600 0.056 0.000 1.401 74 M HN 0.424 nan 8.290 nan 0.000 0.448 75 S N 0.373 116.134 115.700 0.103 0.000 2.383 75 S HA -0.067 4.403 4.470 0.001 0.000 0.227 75 S C 1.960 176.613 174.600 0.089 0.000 1.026 75 S CA 0.891 59.137 58.200 0.076 0.000 0.981 75 S CB -0.717 62.506 63.200 0.038 0.000 0.818 75 S HN 0.492 nan 8.310 nan 0.000 0.472 76 I N 0.008 120.644 120.570 0.110 0.000 2.286 76 I HA -0.069 4.101 4.170 0.001 0.000 0.245 76 I C 2.537 178.730 176.117 0.127 0.000 1.104 76 I CA 1.532 62.893 61.300 0.101 0.000 1.397 76 I CB -0.529 37.531 38.000 0.099 0.000 1.072 76 I HN 0.279 nan 8.210 nan 0.000 0.417 77 Y N 2.193 122.545 120.300 0.087 0.000 2.097 77 Y HA -0.339 4.211 4.550 0.001 0.000 0.282 77 Y C 2.203 178.155 175.900 0.087 0.000 1.152 77 Y CA 1.974 60.129 58.100 0.093 0.000 1.136 77 Y CB -0.300 38.293 38.460 0.222 0.000 0.975 77 Y HN 0.165 nan 8.280 nan 0.000 0.498 78 D N -0.865 119.647 120.400 0.186 0.000 2.144 78 D HA -0.146 4.494 4.640 0.001 0.000 0.199 78 D C 2.131 178.454 176.300 0.038 0.000 0.984 78 D CA 1.865 55.923 54.000 0.097 0.000 0.834 78 D CB -0.396 40.494 40.800 0.151 0.000 0.955 78 D HN 0.403 nan 8.370 nan 0.000 0.465 79 T N 0.554 115.130 114.554 0.036 0.000 2.777 79 T HA -0.092 4.259 4.350 0.001 0.000 0.266 79 T C 2.136 176.862 174.700 0.043 0.000 1.040 79 T CA 0.828 62.959 62.100 0.051 0.000 1.141 79 T CB -0.106 68.781 68.868 0.032 0.000 0.868 79 T HN 0.141 nan 8.240 nan 0.000 0.444 80 M N 0.885 120.457 119.600 -0.046 0.000 2.080 80 M HA -0.141 4.339 4.480 0.001 0.000 0.260 80 M C 2.547 178.770 176.300 -0.129 0.000 1.068 80 M CA 1.412 56.650 55.300 -0.103 0.000 1.109 80 M CB -0.329 32.167 32.600 -0.173 0.000 1.342 80 M HN 0.089 nan 8.290 nan 0.000 0.405 81 Q N -0.740 118.938 119.800 -0.203 0.000 2.230 81 Q HA -0.074 4.266 4.340 0.001 0.000 0.202 81 Q C 1.874 177.853 176.000 -0.035 0.000 0.963 81 Q CA 1.344 57.050 55.803 -0.162 0.000 0.866 81 Q CB -0.647 27.949 28.738 -0.237 0.000 0.931 81 Q HN 0.538 nan 8.270 nan 0.000 0.452 82 F N 2.175 122.067 119.950 -0.096 0.000 2.098 82 F HA -0.013 4.515 4.527 0.001 0.000 0.294 82 F C 1.222 176.991 175.800 -0.053 0.000 1.107 82 F CA 0.154 58.121 58.000 -0.055 0.000 1.234 82 F CB -0.033 38.946 39.000 -0.035 0.000 1.002 82 F HN -0.007 nan 8.300 nan 0.000 0.472 83 I N 0.089 120.678 120.570 0.031 0.000 2.892 83 I HA 0.007 4.178 4.170 0.001 0.000 0.287 83 I C 1.493 177.510 176.117 -0.167 0.000 1.205 83 I CA -0.267 60.993 61.300 -0.068 0.000 1.409 83 I CB 0.697 38.728 38.000 0.053 0.000 1.367 83 I HN 0.200 nan 8.210 nan 0.000 0.597 84 K N 3.752 124.048 120.400 -0.173 0.000 2.057 84 K HA 0.107 4.427 4.320 0.001 0.000 0.206 84 K C -1.426 175.107 176.600 -0.111 0.000 1.050 84 K CA 0.259 56.456 56.287 -0.151 0.000 0.935 84 K CB -1.034 31.385 32.500 -0.134 0.000 0.715 84 K HN 0.578 nan 8.250 nan 0.000 0.439 85 P HA -0.024 nan 4.420 nan 0.000 0.266 85 P C -1.175 176.061 177.300 -0.107 0.000 1.195 85 P CA 0.211 63.251 63.100 -0.099 0.000 0.768 85 P CB 0.411 32.051 31.700 -0.100 0.000 0.838 86 D N 1.270 121.604 120.400 -0.110 0.000 2.425 86 D HA 0.073 4.713 4.640 0.001 0.000 0.247 86 D C -0.179 176.035 176.300 -0.143 0.000 1.147 86 D CA 0.245 54.180 54.000 -0.108 0.000 0.879 86 D CB 0.362 41.108 40.800 -0.089 0.000 1.179 86 D HN -0.041 nan 8.370 nan 0.000 0.456 87 V N 2.595 122.438 119.914 -0.119 0.000 2.334 87 V HA 0.118 4.239 4.120 0.001 0.000 0.267 87 V C 0.604 176.650 176.094 -0.080 0.000 1.040 87 V CA -0.492 61.736 62.300 -0.122 0.000 0.866 87 V CB 1.073 32.840 31.823 -0.093 0.000 1.019 87 V HN 0.462 nan 8.190 nan 0.000 0.468 88 S N 4.660 120.309 115.700 -0.085 0.000 2.523 88 S HA 0.519 4.990 4.470 0.001 0.000 0.275 88 S C 0.280 174.998 174.600 0.196 0.000 1.281 88 S CA -0.400 57.855 58.200 0.093 0.000 1.050 88 S CB 0.629 63.971 63.200 0.236 0.000 0.937 88 S HN 0.936 nan 8.310 nan 0.000 0.492 89 T N 3.185 117.855 114.554 0.194 0.000 2.855 89 T HA 0.709 5.059 4.350 0.001 0.000 0.281 89 T C -0.372 174.491 174.700 0.271 0.000 1.007 89 T CA -0.792 61.425 62.100 0.194 0.000 1.009 89 T CB 0.733 69.648 68.868 0.077 0.000 0.983 89 T HN 0.534 nan 8.240 nan 0.000 0.455 90 I N 1.758 122.474 120.570 0.242 0.000 2.466 90 I HA 0.352 4.523 4.170 0.001 0.000 0.289 90 I C -0.189 175.969 176.117 0.069 0.000 1.026 90 I CA -1.012 60.372 61.300 0.140 0.000 1.078 90 I CB 1.975 39.921 38.000 -0.089 0.000 1.249 90 I HN 0.803 nan 8.210 nan 0.000 0.429 91 C N 8.588 127.924 119.300 0.061 0.000 2.303 91 C HA 0.603 5.063 4.460 0.001 0.000 0.341 91 C C 0.102 175.102 174.990 0.016 0.000 1.244 91 C CA -0.485 58.561 59.018 0.046 0.000 1.765 91 C CB -0.885 26.885 27.740 0.050 0.000 2.379 91 C HN 0.700 nan 8.230 nan 0.000 0.530 92 M N 6.802 126.416 119.600 0.023 0.000 2.243 92 M HA 0.516 4.997 4.480 0.001 0.000 0.324 92 M C 1.014 177.339 176.300 0.041 0.000 1.031 92 M CA 0.284 55.593 55.300 0.015 0.000 0.949 92 M CB 1.450 34.059 32.600 0.016 0.000 1.615 92 M HN 0.945 nan 8.290 nan 0.000 0.430 93 G N 3.094 111.913 108.800 0.031 0.000 5.306 93 G HA2 -0.270 3.690 3.960 0.001 0.000 0.318 93 G HA3 -0.270 3.690 3.960 0.001 0.000 0.318 93 G C -0.192 174.735 174.900 0.045 0.000 1.413 93 G CA 0.698 45.821 45.100 0.038 0.000 0.981 93 G HN 0.939 nan 8.290 nan 0.000 0.788 94 Q N -0.782 119.050 119.800 0.053 0.000 2.418 94 Q HA 0.760 5.100 4.340 0.001 0.000 0.282 94 Q C -0.957 175.075 176.000 0.052 0.000 1.044 94 Q CA -0.459 55.378 55.803 0.058 0.000 0.813 94 Q CB 2.209 30.987 28.738 0.068 0.000 1.428 94 Q HN 1.879 nan 8.270 nan 0.000 0.402 95 A N 1.108 123.953 122.820 0.042 0.000 2.522 95 A HA 0.807 5.127 4.320 0.001 0.000 0.285 95 A C -1.090 176.492 177.584 -0.003 0.000 1.198 95 A CA -0.129 51.925 52.037 0.030 0.000 0.742 95 A CB 0.954 19.974 19.000 0.034 0.000 1.176 95 A HN 0.875 nan 8.150 nan 0.000 0.444 96 A N 1.954 124.761 122.820 -0.021 0.000 2.350 96 A HA 0.893 5.213 4.320 0.001 0.000 0.324 96 A C 0.800 178.304 177.584 -0.133 0.000 1.118 96 A CA 0.337 52.314 52.037 -0.099 0.000 0.783 96 A CB 0.463 19.409 19.000 -0.090 0.000 1.236 96 A HN 2.068 nan 8.150 nan 0.000 0.457 97 S N 0.062 115.599 115.700 -0.271 0.000 4.059 97 S HA -0.342 4.128 4.470 0.001 0.000 0.624 97 S C 1.456 176.023 174.600 -0.054 0.000 2.019 97 S CA 1.691 59.720 58.200 -0.285 0.000 4.197 97 S CB -1.326 61.724 63.200 -0.251 0.000 0.215 97 S HN 1.885 nan 8.310 nan 0.000 0.609 98 M N 2.919 122.519 119.600 0.001 0.000 2.195 98 M HA -0.016 4.465 4.480 0.001 0.000 0.260 98 M C 1.884 178.257 176.300 0.122 0.000 1.066 98 M CA 2.708 58.051 55.300 0.071 0.000 1.089 98 M CB -1.366 31.260 32.600 0.043 0.000 1.377 98 M HN 0.649 nan 8.290 nan 0.000 0.411 99 G N -0.936 107.901 108.800 0.062 0.000 2.418 99 G HA2 -0.087 3.873 3.960 0.001 0.000 0.217 99 G HA3 -0.087 3.873 3.960 0.001 0.000 0.217 99 G C 1.559 176.494 174.900 0.058 0.000 1.158 99 G CA 1.017 46.154 45.100 0.061 0.000 0.771 99 G HN 0.692 nan 8.290 nan 0.000 0.545 100 A N 0.283 123.125 122.820 0.037 0.000 1.930 100 A HA 0.093 4.413 4.320 0.001 0.000 0.217 100 A C 2.155 179.777 177.584 0.064 0.000 1.175 100 A CA 1.500 53.554 52.037 0.027 0.000 0.627 100 A CB -0.529 18.461 19.000 -0.018 0.000 0.815 100 A HN 0.381 nan 8.150 nan 0.000 0.443 101 F N 0.651 120.577 119.950 -0.040 0.000 2.102 101 F HA -0.135 4.393 4.527 0.001 0.000 0.298 101 F C 1.873 177.659 175.800 -0.024 0.000 1.105 101 F CA 1.760 59.734 58.000 -0.042 0.000 1.239 101 F CB -0.237 38.725 39.000 -0.062 0.000 0.991 101 F HN 0.134 nan 8.300 nan 0.000 0.474 102 L N -0.509 120.739 121.223 0.041 0.000 2.141 102 L HA -0.162 4.178 4.340 0.001 0.000 0.209 102 L C 2.347 179.168 176.870 -0.081 0.000 1.094 102 L CA 0.574 55.400 54.840 -0.022 0.000 0.763 102 L CB -0.740 41.376 42.059 0.095 0.000 0.908 102 L HN 0.283 nan 8.230 nan 0.000 0.437 103 L N -0.447 120.749 121.223 -0.045 0.000 1.994 103 L HA -0.208 4.132 4.340 0.001 0.000 0.208 103 L C 2.487 179.303 176.870 -0.091 0.000 1.071 103 L CA 2.209 57.028 54.840 -0.034 0.000 0.745 103 L CB -0.817 41.243 42.059 0.003 0.000 0.892 103 L HN 0.084 nan 8.230 nan 0.000 0.431 104 T N -1.137 113.333 114.554 -0.140 0.000 3.035 104 T HA 0.008 4.359 4.350 0.001 0.000 0.268 104 T C 1.629 176.139 174.700 -0.316 0.000 1.109 104 T CA 0.875 62.882 62.100 -0.155 0.000 1.119 104 T CB -0.262 68.547 68.868 -0.099 0.000 0.900 104 T HN 0.518 nan 8.240 nan 0.000 0.503 105 A N 0.408 122.936 122.820 -0.487 0.000 2.206 105 A HA 0.461 4.782 4.320 0.001 0.000 0.211 105 A C 1.429 178.811 177.584 -0.336 0.000 1.158 105 A CA 0.454 52.069 52.037 -0.702 0.000 0.761 105 A CB -0.771 17.945 19.000 -0.472 0.000 0.801 105 A HN 0.551 nan 8.150 nan 0.000 0.473 106 G N -0.814 107.875 108.800 -0.184 0.000 2.664 106 G HA2 0.434 4.394 3.960 0.001 0.000 0.242 106 G HA3 0.434 4.394 3.960 0.001 0.000 0.242 106 G C 0.426 175.292 174.900 -0.058 0.000 1.225 106 G CA 0.047 45.089 45.100 -0.097 0.000 0.849 106 G HN 0.869 nan 8.290 nan 0.000 0.581 107 A N 0.659 123.449 122.820 -0.050 0.000 2.548 107 A HA 0.282 4.603 4.320 0.001 0.000 0.247 107 A C 0.931 178.490 177.584 -0.041 0.000 1.067 107 A CA 0.016 52.030 52.037 -0.037 0.000 0.757 107 A CB 0.075 19.047 19.000 -0.048 0.000 0.996 107 A HN 0.705 nan 8.150 nan 0.000 0.504 108 K N 1.673 122.058 120.400 -0.025 0.000 2.484 108 K HA 0.242 4.563 4.320 0.001 0.000 0.280 108 K C 1.326 177.887 176.600 -0.065 0.000 1.013 108 K CA 1.293 57.556 56.287 -0.040 0.000 1.029 108 K CB -0.083 32.401 32.500 -0.028 0.000 0.902 108 K HN 1.559 nan 8.250 nan 0.000 0.481 109 G N 3.666 112.404 108.800 -0.104 0.000 2.217 109 G HA2 -0.274 3.687 3.960 0.001 0.000 0.246 109 G HA3 -0.274 3.687 3.960 0.001 0.000 0.246 109 G C 0.338 175.112 174.900 -0.210 0.000 0.990 109 G CA 0.451 45.478 45.100 -0.121 0.000 0.627 109 G HN 0.670 nan 8.290 nan 0.000 0.522 110 K N 0.174 120.443 120.400 -0.219 0.000 2.646 110 K HA 0.285 4.605 4.320 0.001 0.000 0.206 110 K C 0.455 176.833 176.600 -0.369 0.000 1.069 110 K CA -0.368 55.787 56.287 -0.221 0.000 1.067 110 K CB 0.777 33.299 32.500 0.037 0.000 0.807 110 K HN 0.253 nan 8.250 nan 0.000 0.482 111 R N 0.711 120.878 120.500 -0.554 0.000 2.338 111 R HA 0.421 4.762 4.340 0.001 0.000 0.317 111 R C -0.929 175.031 176.300 -0.567 0.000 0.968 111 R CA -0.429 55.454 56.100 -0.362 0.000 0.849 111 R CB 0.755 30.948 30.300 -0.179 0.000 1.128 111 R HN -0.090 nan 8.270 nan 0.000 0.448 112 F N 0.741 120.705 119.950 0.023 0.000 2.577 112 F HA 0.470 4.997 4.527 0.001 0.000 0.318 112 F C -0.065 175.731 175.800 -0.006 0.000 1.065 112 F CA -0.886 57.117 58.000 0.006 0.000 0.929 112 F CB 1.694 40.690 39.000 -0.007 0.000 1.237 112 F HN 0.329 nan 8.300 nan 0.000 0.468 113 C N 3.034 122.443 119.300 0.183 0.000 2.417 113 C HA 0.618 5.078 4.460 0.001 0.000 0.324 113 C C 0.101 175.134 174.990 0.071 0.000 1.240 113 C CA -1.013 58.063 59.018 0.098 0.000 1.632 113 C CB 0.881 28.662 27.740 0.067 0.000 2.241 113 C HN 0.613 nan 8.230 nan 0.000 0.499 114 L N 4.830 126.065 121.223 0.019 0.000 2.452 114 L HA 0.191 4.532 4.340 0.001 0.000 0.267 114 L C -1.226 175.643 176.870 -0.002 0.000 1.188 114 L CA -0.988 53.840 54.840 -0.021 0.000 0.821 114 L CB 0.584 42.611 42.059 -0.054 0.000 1.102 114 L HN 0.463 nan 8.230 nan 0.000 0.470 115 P HA -0.159 nan 4.420 nan 0.000 0.217 115 P C 0.195 177.502 177.300 0.012 0.000 1.151 115 P CA 1.592 64.696 63.100 0.006 0.000 0.849 115 P CB 0.140 31.840 31.700 -0.000 0.000 0.787 116 N N -2.024 116.679 118.700 0.005 0.000 2.235 116 N HA 0.064 4.805 4.740 0.001 0.000 0.231 116 N C -0.198 175.320 175.510 0.013 0.000 1.177 116 N CA -0.208 52.847 53.050 0.009 0.000 0.874 116 N CB 0.202 38.692 38.487 0.005 0.000 1.097 116 N HN 0.095 nan 8.380 nan 0.000 0.518 117 S N 1.006 116.716 115.700 0.017 0.000 2.614 117 S HA 0.409 4.879 4.470 0.001 0.000 0.265 117 S C 0.232 174.855 174.600 0.038 0.000 1.303 117 S CA -0.750 57.466 58.200 0.027 0.000 1.000 117 S CB 1.239 64.454 63.200 0.026 0.000 0.935 117 S HN 0.384 nan 8.310 nan 0.000 0.551 118 R N -0.494 120.037 120.500 0.052 0.000 2.867 118 R HA 0.827 5.168 4.340 0.001 0.000 0.268 118 R C -1.858 174.488 176.300 0.077 0.000 1.014 118 R CA -1.073 55.071 56.100 0.074 0.000 0.946 118 R CB 1.355 31.715 30.300 0.100 0.000 1.208 118 R HN 0.471 nan 8.270 nan 0.000 0.477 119 V N 1.923 121.882 119.914 0.075 0.000 2.823 119 V HA 0.582 4.703 4.120 0.001 0.000 0.312 119 V C -0.452 175.628 176.094 -0.024 0.000 1.072 119 V CA -0.929 61.383 62.300 0.020 0.000 0.937 119 V CB 1.908 33.727 31.823 -0.007 0.000 1.013 119 V HN 0.811 nan 8.190 nan 0.000 0.430 120 M N 5.444 124.957 119.600 -0.144 0.000 2.326 120 M HA 0.666 5.147 4.480 0.001 0.000 0.292 120 M C -1.673 174.417 176.300 -0.349 0.000 1.081 120 M CA -0.541 54.536 55.300 -0.371 0.000 0.919 120 M CB 1.947 34.163 32.600 -0.641 0.000 1.634 120 M HN 0.803 nan 8.290 nan 0.000 0.451 121 I N 1.284 121.653 120.570 -0.335 0.000 2.693 121 I HA 0.764 4.934 4.170 0.001 0.000 0.303 121 I C -0.900 175.097 176.117 -0.200 0.000 1.025 121 I CA -0.461 60.688 61.300 -0.252 0.000 1.086 121 I CB 2.253 40.175 38.000 -0.130 0.000 1.268 121 I HN 0.942 nan 8.210 nan 0.000 0.440 122 H N 1.775 120.786 119.070 -0.097 0.000 2.954 122 H HA 0.382 4.938 4.556 0.001 0.000 0.262 122 H C -1.811 173.479 175.328 -0.062 0.000 1.515 122 H CA -1.178 54.818 56.048 -0.086 0.000 1.179 122 H CB 1.058 30.758 29.762 -0.103 0.000 1.888 122 H HN 0.773 nan 8.280 nan 0.000 0.645 123 Q N 0.395 120.248 119.800 0.088 0.000 2.204 123 Q HA 0.568 4.908 4.340 0.001 0.000 0.254 123 Q C -2.818 173.103 176.000 -0.133 0.000 0.981 123 Q CA -2.040 53.752 55.803 -0.018 0.000 0.897 123 Q CB 1.527 30.234 28.738 -0.052 0.000 1.273 123 Q HN 0.281 nan 8.270 nan 0.000 0.464 124 P HA 0.023 nan 4.420 nan 0.000 0.266 124 P C -1.140 176.074 177.300 -0.144 0.000 1.195 124 P CA 0.282 63.321 63.100 -0.102 0.000 0.768 124 P CB 0.378 32.030 31.700 -0.079 0.000 0.838 125 L N 2.124 123.267 121.223 -0.134 0.000 2.325 125 L HA 0.830 5.170 4.340 0.001 0.000 0.278 125 L C 0.941 177.777 176.870 -0.055 0.000 1.023 125 L CA -0.057 54.715 54.840 -0.113 0.000 0.811 125 L CB 1.899 43.883 42.059 -0.125 0.000 1.249 125 L HN 0.507 nan 8.230 nan 0.000 0.431 126 G N 0.441 109.219 108.800 -0.037 0.000 2.721 126 G HA2 0.783 4.743 3.960 0.001 0.000 0.296 126 G HA3 0.783 4.743 3.960 0.001 0.000 0.296 126 G C -1.412 173.492 174.900 0.007 0.000 1.383 126 G CA -0.355 44.741 45.100 -0.006 0.000 0.788 126 G HN 0.832 nan 8.290 nan 0.000 0.500 127 G N -1.709 107.112 108.800 0.034 0.000 2.658 127 G HA2 0.611 4.572 3.960 0.001 0.000 0.301 127 G HA3 0.611 4.572 3.960 0.001 0.000 0.301 127 G C -2.295 172.659 174.900 0.090 0.000 1.481 127 G CA -0.371 44.753 45.100 0.040 0.000 0.931 127 G HN 1.236 nan 8.290 nan 0.000 0.573 128 Y N 0.797 121.052 120.300 -0.075 0.000 2.597 128 Y HA 0.737 5.288 4.550 0.000 0.000 0.340 128 Y C -0.967 174.875 175.900 -0.096 0.000 1.097 128 Y CA -0.763 57.260 58.100 -0.129 0.000 1.037 128 Y CB 2.303 40.647 38.460 -0.193 0.000 1.305 128 Y HN 0.893 nan 8.280 nan 0.000 0.463 129 Q N 2.969 122.218 119.800 -0.919 0.000 2.377 129 Q HA 0.818 5.158 4.340 0.001 0.000 0.279 129 Q C -0.990 174.560 176.000 -0.750 0.000 1.049 129 Q CA -0.528 54.942 55.803 -0.555 0.000 0.825 129 Q CB 2.919 31.469 28.738 -0.314 0.000 1.401 129 Q HN 1.222 nan 8.270 nan 0.000 0.404 130 G N 0.956 109.598 108.800 -0.264 0.000 2.332 130 G HA2 0.001 3.962 3.960 0.001 0.000 0.265 130 G HA3 0.001 3.962 3.960 0.001 0.000 0.265 130 G C -1.446 173.488 174.900 0.056 0.000 1.329 130 G CA -0.954 44.087 45.100 -0.099 0.000 0.949 130 G HN 0.644 nan 8.290 nan 0.000 0.476 131 Q N -0.019 119.841 119.800 0.100 0.000 2.432 131 Q HA 0.430 4.770 4.340 0.001 0.000 0.264 131 Q C 1.722 177.789 176.000 0.111 0.000 1.035 131 Q CA 0.267 56.122 55.803 0.086 0.000 0.908 131 Q CB 1.250 30.032 28.738 0.074 0.000 1.280 131 Q HN 1.014 nan 8.270 nan 0.000 0.455 132 A N 2.265 125.127 122.820 0.070 0.000 1.940 132 A HA -0.204 4.116 4.320 0.001 0.000 0.219 132 A C 2.034 179.652 177.584 0.058 0.000 1.176 132 A CA 2.226 54.301 52.037 0.062 0.000 0.631 132 A CB -0.723 18.300 19.000 0.038 0.000 0.814 132 A HN 0.850 nan 8.150 nan 0.000 0.446 133 T N 0.276 114.860 114.554 0.051 0.000 2.720 133 T HA -0.141 4.210 4.350 0.001 0.000 0.268 133 T C 1.468 176.189 174.700 0.036 0.000 1.037 133 T CA 1.608 63.729 62.100 0.034 0.000 1.144 133 T CB -0.392 68.494 68.868 0.030 0.000 0.864 133 T HN 0.503 nan 8.240 nan 0.000 0.444 134 D N 0.723 121.170 120.400 0.079 0.000 2.149 134 D HA 0.067 4.707 4.640 0.001 0.000 0.201 134 D C 2.127 178.409 176.300 -0.031 0.000 0.972 134 D CA 0.531 54.573 54.000 0.071 0.000 0.835 134 D CB -0.272 40.658 40.800 0.218 0.000 0.966 134 D HN 0.364 nan 8.370 nan 0.000 0.476 135 I N 1.189 121.818 120.570 0.098 0.000 2.208 135 I HA -0.250 3.921 4.170 0.001 0.000 0.245 135 I C 2.512 178.635 176.117 0.010 0.000 1.097 135 I CA 1.164 62.520 61.300 0.094 0.000 1.363 135 I CB -0.178 37.914 38.000 0.155 0.000 1.051 135 I HN 0.008 nan 8.210 nan 0.000 0.413 136 E N 1.434 121.637 120.200 0.006 0.000 2.072 136 E HA -0.212 4.139 4.350 0.001 0.000 0.191 136 E C 2.351 178.919 176.600 -0.053 0.000 0.985 136 E CA 1.142 57.533 56.400 -0.015 0.000 0.801 136 E CB 0.010 29.703 29.700 -0.011 0.000 0.750 136 E HN 0.458 nan 8.360 nan 0.000 0.452 137 I N 0.761 121.282 120.570 -0.082 0.000 2.163 137 I HA -0.308 3.862 4.170 0.001 0.000 0.243 137 I C 2.423 178.393 176.117 -0.245 0.000 1.085 137 I CA 1.291 62.493 61.300 -0.163 0.000 1.347 137 I CB -0.400 37.481 38.000 -0.199 0.000 1.044 137 I HN 0.268 nan 8.210 nan 0.000 0.408 138 H N 0.090 118.996 119.070 -0.275 0.000 2.436 138 H HA 0.054 4.610 4.556 0.000 0.000 0.294 138 H C 2.322 177.560 175.328 -0.151 0.000 1.048 138 H CA 1.184 57.068 56.048 -0.274 0.000 1.353 138 H CB 0.132 29.583 29.762 -0.517 0.000 1.414 138 H HN 0.359 nan 8.280 nan 0.000 0.536 139 A N 1.518 124.331 122.820 -0.010 0.000 1.873 139 A HA -0.167 4.153 4.320 0.001 0.000 0.215 139 A C 2.450 180.015 177.584 -0.033 0.000 1.186 139 A CA 1.113 53.145 52.037 -0.009 0.000 0.616 139 A CB -0.374 18.625 19.000 -0.001 0.000 0.823 139 A HN 0.281 nan 8.150 nan 0.000 0.442 140 R N -0.715 119.754 120.500 -0.052 0.000 2.105 140 R HA -0.165 4.175 4.340 0.001 0.000 0.239 140 R C 2.236 178.495 176.300 -0.068 0.000 1.135 140 R CA 1.558 57.623 56.100 -0.058 0.000 0.967 140 R CB -0.212 30.049 30.300 -0.064 0.000 0.861 140 R HN 0.649 nan 8.270 nan 0.000 0.442 141 E N 1.261 121.404 120.200 -0.094 0.000 2.047 141 E HA -0.142 4.209 4.350 0.001 0.000 0.191 141 E C 1.706 178.268 176.600 -0.064 0.000 0.987 141 E CA 1.114 57.456 56.400 -0.097 0.000 0.799 141 E CB -0.208 29.402 29.700 -0.150 0.000 0.752 141 E HN 0.311 nan 8.360 nan 0.000 0.449 142 I N -0.073 120.469 120.570 -0.046 0.000 2.493 142 I HA -0.185 3.986 4.170 0.001 0.000 0.254 142 I C 1.735 177.826 176.117 -0.043 0.000 1.160 142 I CA 0.695 61.973 61.300 -0.037 0.000 1.445 142 I CB 0.088 38.077 38.000 -0.019 0.000 1.086 142 I HN 0.193 nan 8.210 nan 0.000 0.433 143 L N 0.327 121.526 121.223 -0.040 0.000 2.109 143 L HA -0.179 4.161 4.340 0.001 0.000 0.207 143 L C 2.515 179.361 176.870 -0.040 0.000 1.086 143 L CA 1.062 55.880 54.840 -0.037 0.000 0.760 143 L CB -0.546 41.495 42.059 -0.031 0.000 0.910 143 L HN 0.105 nan 8.230 nan 0.000 0.437 144 K N -0.165 120.208 120.400 -0.045 0.000 2.026 144 K HA -0.146 4.174 4.320 0.001 0.000 0.208 144 K C 2.083 178.652 176.600 -0.051 0.000 1.048 144 K CA 1.347 57.608 56.287 -0.045 0.000 0.929 144 K CB -0.337 32.134 32.500 -0.048 0.000 0.713 144 K HN 0.109 nan 8.250 nan 0.000 0.439 145 V N 2.038 121.916 119.914 -0.060 0.000 2.287 145 V HA -0.296 3.825 4.120 0.001 0.000 0.248 145 V C 2.445 178.486 176.094 -0.088 0.000 1.053 145 V CA 1.871 64.124 62.300 -0.079 0.000 1.027 145 V CB -0.466 31.308 31.823 -0.081 0.000 0.646 145 V HN 0.379 nan 8.190 nan 0.000 0.447 146 K N 0.200 120.558 120.400 -0.070 0.000 2.032 146 K HA -0.185 4.136 4.320 0.001 0.000 0.209 146 K C 2.170 178.739 176.600 -0.050 0.000 1.048 146 K CA 1.847 58.096 56.287 -0.063 0.000 0.927 146 K CB -0.675 31.797 32.500 -0.047 0.000 0.712 146 K HN 0.494 nan 8.250 nan 0.000 0.441 147 G N 1.032 109.808 108.800 -0.040 0.000 2.421 147 G HA2 -0.301 3.660 3.960 0.001 0.000 0.216 147 G HA3 -0.301 3.660 3.960 0.001 0.000 0.216 147 G C 1.599 176.484 174.900 -0.026 0.000 1.171 147 G CA 0.987 46.071 45.100 -0.026 0.000 0.775 147 G HN 0.271 nan 8.290 nan 0.000 0.543 148 R N -0.005 120.470 120.500 -0.042 0.000 2.081 148 R HA 0.037 4.377 4.340 0.001 0.000 0.235 148 R C 2.528 178.794 176.300 -0.056 0.000 1.131 148 R CA 1.328 57.404 56.100 -0.041 0.000 0.960 148 R CB -0.528 29.739 30.300 -0.054 0.000 0.856 148 R HN 0.257 nan 8.270 nan 0.000 0.436 149 M N 0.844 120.373 119.600 -0.119 0.000 2.117 149 M HA -0.088 4.392 4.480 0.001 0.000 0.262 149 M C 1.564 177.856 176.300 -0.013 0.000 1.065 149 M CA 1.460 56.651 55.300 -0.182 0.000 1.114 149 M CB -1.289 31.141 32.600 -0.284 0.000 1.361 149 M HN 0.142 nan 8.290 nan 0.000 0.408 150 N N 0.481 119.181 118.700 -0.000 0.000 2.120 150 N HA -0.173 4.567 4.740 0.001 0.000 0.188 150 N C 1.683 177.232 175.510 0.063 0.000 1.024 150 N CA 1.207 54.283 53.050 0.042 0.000 0.852 150 N CB -0.398 38.103 38.487 0.024 0.000 1.003 150 N HN 0.529 nan 8.380 nan 0.000 0.424 151 E N 0.901 121.129 120.200 0.046 0.000 2.058 151 E HA -0.138 4.212 4.350 0.001 0.000 0.194 151 E C 1.898 178.553 176.600 0.092 0.000 0.997 151 E CA 0.834 57.266 56.400 0.052 0.000 0.801 151 E CB -0.058 29.664 29.700 0.035 0.000 0.746 151 E HN 0.285 nan 8.360 nan 0.000 0.450 152 L N 0.116 121.426 121.223 0.146 0.000 2.156 152 L HA -0.144 4.196 4.340 0.001 0.000 0.208 152 L C 2.733 179.798 176.870 0.326 0.000 1.095 152 L CA 0.470 55.466 54.840 0.260 0.000 0.770 152 L CB -0.294 41.963 42.059 0.331 0.000 0.914 152 L HN 0.288 nan 8.230 nan 0.000 0.439 153 M N -0.380 119.398 119.600 0.296 0.000 2.132 153 M HA -0.137 4.343 4.480 0.001 0.000 0.263 153 M C 2.610 179.003 176.300 0.155 0.000 1.065 153 M CA 1.832 57.281 55.300 0.249 0.000 1.122 153 M CB -1.089 31.652 32.600 0.236 0.000 1.365 153 M HN 0.283 nan 8.290 nan 0.000 0.411 154 A N 0.376 123.259 122.820 0.104 0.000 1.883 154 A HA -0.191 4.130 4.320 0.001 0.000 0.217 154 A C 2.211 179.803 177.584 0.013 0.000 1.186 154 A CA 1.570 53.632 52.037 0.041 0.000 0.624 154 A CB -1.024 17.992 19.000 0.026 0.000 0.822 154 A HN 0.427 nan 8.150 nan 0.000 0.444 155 L N -0.790 120.440 121.223 0.011 0.000 1.989 155 L HA -0.210 4.131 4.340 0.001 0.000 0.211 155 L C 2.353 179.142 176.870 -0.134 0.000 1.071 155 L CA 2.370 57.161 54.840 -0.082 0.000 0.749 155 L CB -0.719 41.261 42.059 -0.131 0.000 0.890 155 L HN 0.539 nan 8.230 nan 0.000 0.431 156 H N -1.497 117.578 119.070 0.009 0.000 2.470 156 H HA 0.018 4.575 4.556 0.001 0.000 0.289 156 H C 2.029 177.341 175.328 -0.027 0.000 1.033 156 H CA 1.688 57.727 56.048 -0.015 0.000 1.331 156 H CB -0.082 29.656 29.762 -0.040 0.000 1.414 156 H HN 0.562 nan 8.280 nan 0.000 0.545 157 T N -3.481 111.120 114.554 0.078 0.000 3.031 157 T HA 0.196 4.547 4.350 0.001 0.000 0.254 157 T C 1.868 176.530 174.700 -0.064 0.000 1.060 157 T CA 0.995 63.100 62.100 0.008 0.000 1.135 157 T CB 0.238 69.099 68.868 -0.012 0.000 0.896 157 T HN 0.421 nan 8.240 nan 0.000 0.472 158 G N 0.873 109.634 108.800 -0.065 0.000 2.176 158 G HA2 -0.203 3.758 3.960 0.001 0.000 0.232 158 G HA3 -0.203 3.758 3.960 0.001 0.000 0.232 158 G C 0.045 174.879 174.900 -0.109 0.000 0.986 158 G CA -0.086 44.966 45.100 -0.081 0.000 0.643 158 G HN 0.635 nan 8.290 nan 0.000 0.522 159 Q N 1.262 120.968 119.800 -0.156 0.000 2.394 159 Q HA 0.474 4.814 4.340 0.001 0.000 0.248 159 Q C 1.116 177.064 176.000 -0.086 0.000 0.992 159 Q CA 0.564 56.259 55.803 -0.179 0.000 0.888 159 Q CB 1.206 29.763 28.738 -0.301 0.000 1.257 159 Q HN 0.856 nan 8.270 nan 0.000 0.462 160 S N 0.417 116.078 115.700 -0.065 0.000 2.584 160 S HA 0.020 4.490 4.470 0.001 0.000 0.270 160 S C 1.113 175.706 174.600 -0.012 0.000 1.346 160 S CA -0.629 57.553 58.200 -0.032 0.000 1.018 160 S CB 0.524 63.711 63.200 -0.023 0.000 0.899 160 S HN 0.612 nan 8.310 nan 0.000 0.542 161 L N 1.097 122.319 121.223 -0.001 0.000 2.042 161 L HA -0.064 4.277 4.340 0.001 0.000 0.210 161 L C 2.519 179.400 176.870 0.018 0.000 1.076 161 L CA 2.302 57.150 54.840 0.012 0.000 0.749 161 L CB -1.146 40.918 42.059 0.010 0.000 0.893 161 L HN 1.019 nan 8.230 nan 0.000 0.432 162 E N -1.163 119.044 120.200 0.012 0.000 2.077 162 E HA -0.319 4.032 4.350 0.001 0.000 0.193 162 E C 2.183 178.799 176.600 0.027 0.000 0.989 162 E CA 1.318 57.727 56.400 0.016 0.000 0.800 162 E CB -0.091 29.615 29.700 0.010 0.000 0.746 162 E HN 0.583 nan 8.360 nan 0.000 0.452 163 Q N 0.412 120.227 119.800 0.025 0.000 2.084 163 Q HA -0.134 4.207 4.340 0.001 0.000 0.202 163 Q C 2.031 178.083 176.000 0.088 0.000 0.978 163 Q CA 1.389 57.220 55.803 0.045 0.000 0.844 163 Q CB -0.152 28.595 28.738 0.015 0.000 0.898 163 Q HN 0.339 nan 8.270 nan 0.000 0.426 164 I N 0.796 121.414 120.570 0.079 0.000 2.163 164 I HA -0.253 3.917 4.170 0.001 0.000 0.243 164 I C 2.040 178.209 176.117 0.088 0.000 1.085 164 I CA 1.611 62.980 61.300 0.117 0.000 1.347 164 I CB -1.219 36.839 38.000 0.096 0.000 1.044 164 I HN 0.401 nan 8.210 nan 0.000 0.408 165 E N 0.442 120.676 120.200 0.057 0.000 2.070 165 E HA -0.240 4.110 4.350 0.001 0.000 0.197 165 E C 2.359 178.983 176.600 0.041 0.000 1.004 165 E CA 1.306 57.730 56.400 0.040 0.000 0.805 165 E CB -0.140 29.575 29.700 0.026 0.000 0.744 165 E HN 0.462 nan 8.360 nan 0.000 0.451 166 R N 0.584 121.112 120.500 0.047 0.000 2.081 166 R HA -0.125 4.215 4.340 0.001 0.000 0.235 166 R C 1.659 177.989 176.300 0.050 0.000 1.131 166 R CA 1.360 57.486 56.100 0.044 0.000 0.960 166 R CB -0.129 30.199 30.300 0.047 0.000 0.856 166 R HN 0.150 nan 8.270 nan 0.000 0.436 167 D N -0.597 119.848 120.400 0.075 0.000 2.347 167 D HA -0.056 4.585 4.640 0.001 0.000 0.215 167 D C 1.352 177.670 176.300 0.030 0.000 0.976 167 D CA 1.180 55.219 54.000 0.066 0.000 0.884 167 D CB 0.237 41.117 40.800 0.133 0.000 0.915 167 D HN 0.354 nan 8.370 nan 0.000 0.526 168 T N -2.946 111.633 114.554 0.042 0.000 3.085 168 T HA 0.143 4.493 4.350 0.001 0.000 0.264 168 T C 1.370 176.088 174.700 0.029 0.000 1.019 168 T CA -0.321 61.801 62.100 0.036 0.000 0.910 168 T CB 0.623 69.523 68.868 0.052 0.000 1.059 168 T HN -0.211 nan 8.240 nan 0.000 0.542 169 E N 1.883 122.095 120.200 0.019 0.000 2.110 169 E HA 0.056 4.407 4.350 0.001 0.000 0.193 169 E C 0.790 177.390 176.600 0.000 0.000 0.988 169 E CA 0.923 57.326 56.400 0.006 0.000 0.804 169 E CB 0.207 29.911 29.700 0.007 0.000 0.745 169 E HN 0.624 nan 8.360 nan 0.000 0.458 170 R N 0.590 121.095 120.500 0.009 0.000 2.854 170 R HA 0.215 4.555 4.340 0.001 0.000 0.271 170 R C -0.770 175.535 176.300 0.009 0.000 0.994 170 R CA -0.920 55.185 56.100 0.009 0.000 0.945 170 R CB 1.025 31.333 30.300 0.012 0.000 1.194 170 R HN -0.112 nan 8.270 nan 0.000 0.476 171 D N 1.732 122.137 120.400 0.008 0.000 2.586 171 D HA -0.061 4.580 4.640 0.001 0.000 0.234 171 D C -0.099 176.115 176.300 -0.144 0.000 1.132 171 D CA 0.917 54.868 54.000 -0.081 0.000 0.860 171 D CB 0.486 41.230 40.800 -0.095 0.000 1.159 171 D HN 0.186 nan 8.370 nan 0.000 0.490 172 R N 2.414 122.757 120.500 -0.260 0.000 2.483 172 R HA 0.362 4.702 4.340 0.001 0.000 0.303 172 R C -1.578 174.535 176.300 -0.312 0.000 0.987 172 R CA -0.552 55.431 56.100 -0.194 0.000 0.881 172 R CB 0.326 30.537 30.300 -0.147 0.000 1.177 172 R HN 0.126 nan 8.270 nan 0.000 0.451 173 F N 4.803 124.714 119.950 -0.064 0.000 2.385 173 F HA 0.492 5.020 4.527 0.001 0.000 0.336 173 F C -0.345 175.406 175.800 -0.082 0.000 1.100 173 F CA -0.549 57.412 58.000 -0.064 0.000 1.116 173 F CB 1.195 40.172 39.000 -0.038 0.000 1.166 173 F HN 0.254 nan 8.300 nan 0.000 0.511 174 L N 2.376 123.656 121.223 0.095 0.000 2.409 174 L HA 0.415 4.756 4.340 0.001 0.000 0.272 174 L C 0.025 176.930 176.870 0.059 0.000 0.980 174 L CA -0.542 54.315 54.840 0.028 0.000 0.826 174 L CB 1.889 43.910 42.059 -0.064 0.000 1.268 174 L HN 0.664 nan 8.230 nan 0.000 0.407 175 S N 1.461 117.192 115.700 0.050 0.000 2.606 175 S HA 0.452 4.923 4.470 0.001 0.000 0.257 175 S C 1.422 176.046 174.600 0.040 0.000 1.327 175 S CA 0.007 58.232 58.200 0.043 0.000 0.984 175 S CB 1.010 64.228 63.200 0.031 0.000 0.941 175 S HN 0.731 nan 8.310 nan 0.000 0.576 176 A N 1.231 124.075 122.820 0.039 0.000 1.865 176 A HA 0.034 4.354 4.320 0.001 0.000 0.217 176 A C -0.276 177.336 177.584 0.046 0.000 1.191 176 A CA 1.675 53.737 52.037 0.042 0.000 0.623 176 A CB -2.264 16.759 19.000 0.040 0.000 0.826 176 A HN 0.742 nan 8.150 nan 0.000 0.444 177 P HA -0.111 nan 4.420 nan 0.000 0.217 177 P C 1.085 178.417 177.300 0.052 0.000 1.150 177 P CA 1.369 64.496 63.100 0.045 0.000 0.832 177 P CB -0.079 31.644 31.700 0.039 0.000 0.787 178 E N -0.399 119.831 120.200 0.051 0.000 2.150 178 E HA -0.107 4.244 4.350 0.001 0.000 0.193 178 E C 2.079 178.729 176.600 0.083 0.000 0.985 178 E CA 1.034 57.471 56.400 0.061 0.000 0.814 178 E CB -0.480 29.244 29.700 0.040 0.000 0.752 178 E HN 0.152 nan 8.360 nan 0.000 0.466 179 A N 0.925 123.784 122.820 0.064 0.000 1.902 179 A HA -0.134 4.186 4.320 0.001 0.000 0.217 179 A C 2.481 180.125 177.584 0.099 0.000 1.181 179 A CA 1.036 53.121 52.037 0.079 0.000 0.623 179 A CB -0.591 18.439 19.000 0.050 0.000 0.818 179 A HN 0.104 nan 8.150 nan 0.000 0.443 180 V N 0.129 120.085 119.914 0.070 0.000 2.295 180 V HA -0.277 3.844 4.120 0.001 0.000 0.246 180 V C 2.546 178.678 176.094 0.064 0.000 1.049 180 V CA 2.299 64.631 62.300 0.053 0.000 1.024 180 V CB -0.714 31.134 31.823 0.041 0.000 0.648 180 V HN 0.766 nan 8.190 nan 0.000 0.447 181 E N -0.959 119.290 120.200 0.081 0.000 2.153 181 E HA -0.270 4.080 4.350 0.001 0.000 0.194 181 E C 2.064 178.730 176.600 0.109 0.000 0.988 181 E CA 1.445 57.894 56.400 0.082 0.000 0.811 181 E CB -0.124 29.627 29.700 0.085 0.000 0.746 181 E HN 0.727 nan 8.360 nan 0.000 0.466 182 Y N -0.402 119.905 120.300 0.011 0.000 2.519 182 Y HA 0.091 4.641 4.550 0.001 0.000 0.287 182 Y C 1.396 177.301 175.900 0.008 0.000 1.128 182 Y CA 1.398 59.505 58.100 0.012 0.000 1.282 182 Y CB 0.513 38.983 38.460 0.015 0.000 1.027 182 Y HN 0.207 nan 8.280 nan 0.000 0.551 183 G N -0.301 108.541 108.800 0.070 0.000 2.157 183 G HA2 -0.298 3.663 3.960 0.001 0.000 0.239 183 G HA3 -0.298 3.663 3.960 0.001 0.000 0.239 183 G C 0.994 175.928 174.900 0.058 0.000 0.982 183 G CA 0.417 45.523 45.100 0.009 0.000 0.650 183 G HN 0.428 nan 8.290 nan 0.000 0.527 184 L N -0.193 121.115 121.223 0.141 0.000 2.056 184 L HA 0.213 4.553 4.340 0.001 0.000 0.207 184 L C 1.851 178.743 176.870 0.036 0.000 1.078 184 L CA 2.015 56.926 54.840 0.118 0.000 0.749 184 L CB -0.161 41.983 42.059 0.142 0.000 0.901 184 L HN 0.565 nan 8.230 nan 0.000 0.433 185 V N -5.979 113.947 119.914 0.020 0.000 3.155 185 V HA 0.364 4.485 4.120 0.001 0.000 0.313 185 V C 0.005 176.059 176.094 -0.066 0.000 1.162 185 V CA -0.843 61.434 62.300 -0.039 0.000 1.048 185 V CB 1.596 33.403 31.823 -0.026 0.000 1.092 185 V HN -0.045 nan 8.190 nan 0.000 0.447 186 D N 0.696 121.001 120.400 -0.159 0.000 2.277 186 D HA 0.187 4.827 4.640 0.001 0.000 0.209 186 D C 0.847 177.082 176.300 -0.108 0.000 0.970 186 D CA 1.626 55.530 54.000 -0.160 0.000 0.874 186 D CB 0.952 41.596 40.800 -0.260 0.000 0.982 186 D HN 0.885 nan 8.370 nan 0.000 0.504 187 S N -0.670 114.967 115.700 -0.106 0.000 2.615 187 S HA 0.431 4.902 4.470 0.001 0.000 0.268 187 S C -1.147 173.539 174.600 0.143 0.000 1.146 187 S CA -0.946 57.276 58.200 0.038 0.000 0.818 187 S CB 1.078 64.334 63.200 0.092 0.000 1.111 187 S HN -0.018 nan 8.310 nan 0.000 0.465 188 I N 1.539 122.195 120.570 0.142 0.000 2.365 188 I HA 0.291 4.461 4.170 0.001 0.000 0.291 188 I C -0.273 175.933 176.117 0.148 0.000 1.004 188 I CA -0.841 60.540 61.300 0.135 0.000 1.311 188 I CB 1.072 39.118 38.000 0.078 0.000 1.401 188 I HN 0.533 nan 8.210 nan 0.000 0.491 189 L N 6.727 128.010 121.223 0.100 0.000 2.485 189 L HA 0.129 4.470 4.340 0.001 0.000 0.279 189 L C 0.598 177.430 176.870 -0.064 0.000 1.124 189 L CA -0.009 54.809 54.840 -0.037 0.000 0.888 189 L CB 0.120 42.075 42.059 -0.172 0.000 1.217 189 L HN 0.712 nan 8.230 nan 0.000 0.464 190 T N -1.076 113.458 114.554 -0.032 0.000 2.952 190 T HA 0.403 4.753 4.350 0.001 0.000 0.286 190 T C 0.291 174.975 174.700 -0.026 0.000 1.024 190 T CA -0.940 61.157 62.100 -0.005 0.000 1.029 190 T CB 1.071 69.992 68.868 0.088 0.000 1.094 190 T HN 0.435 nan 8.240 nan 0.000 0.515 191 H N 0.000 119.053 119.070 -0.029 0.000 2.539 191 H HA 0.000 4.557 4.556 0.001 0.000 0.296 191 H CA 0.000 56.028 56.048 -0.033 0.000 1.023 191 H CB 0.000 29.749 29.762 -0.022 0.000 1.292 191 H HN 0.000 nan 8.280 nan 0.000 0.496