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 3il2_1_A DATA FIRST_RESID 0 DATA SEQUENCE GXKVPEAAIS RLITYLRILE ELEAQGVHRT SSEQLGELAQ VTAFQVRKDL DATA SEQUENCE SYFGSYGTXX XGYTVPVLKR ELRHILGLNR KWGLCIVGXG DLGSALADYP DATA SEQUENCE GFGESFELRG FFDVDPEKVG RPVRGGVIEH VDLLPQRVPG RIEIALLTVP DATA SEQUENCE REAAQKAADL LVAAGIKGIL NFAPVVLEVP KEVAVENVDF LAGLTRLSFA DATA SEQUENCE ILNPKWR 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.965 3.960 0.009 0.000 0.244 0 G C 0.000 174.979 174.900 0.132 0.000 0.946 0 G CA 0.000 45.175 45.100 0.126 0.000 0.502 3 V N 5.142 124.871 119.914 -0.309 0.000 2.529 3 V HA 0.162 4.287 4.120 0.009 0.000 0.292 3 V C -1.406 174.478 176.094 -0.350 0.000 1.028 3 V CA -0.906 61.065 62.300 -0.549 0.000 1.074 3 V CB 0.031 31.615 31.823 -0.399 0.000 0.958 3 V HN 0.633 nan 8.190 nan 0.000 0.481 4 P HA 0.169 nan 4.420 nan 0.000 0.275 4 P C 0.460 177.691 177.300 -0.115 0.000 1.227 4 P CA -0.402 62.596 63.100 -0.170 0.000 0.781 4 P CB 1.002 32.637 31.700 -0.110 0.000 0.906 5 E N 1.984 122.145 120.200 -0.065 0.000 2.268 5 E HA -0.120 4.235 4.350 0.009 0.000 0.195 5 E C 1.745 178.328 176.600 -0.028 0.000 0.995 5 E CA 1.165 57.542 56.400 -0.038 0.000 0.836 5 E CB -0.717 28.963 29.700 -0.033 0.000 0.763 5 E HN 0.419 nan 8.360 nan 0.000 0.491 6 A N 1.383 124.188 122.820 -0.025 0.000 2.015 6 A HA 0.111 4.436 4.320 0.009 0.000 0.219 6 A C 2.440 180.022 177.584 -0.003 0.000 1.163 6 A CA 1.308 53.337 52.037 -0.014 0.000 0.646 6 A CB -0.622 18.378 19.000 -0.001 0.000 0.806 6 A HN 0.409 nan 8.150 nan 0.000 0.448 7 A N -0.512 122.317 122.820 0.015 0.000 2.014 7 A HA 0.047 4.372 4.320 0.009 0.000 0.218 7 A C 1.882 179.498 177.584 0.054 0.000 1.163 7 A CA 1.297 53.382 52.037 0.080 0.000 0.652 7 A CB -0.439 18.636 19.000 0.126 0.000 0.808 7 A HN 0.425 nan 8.150 nan 0.000 0.449 8 I N -0.610 119.975 120.570 0.024 0.000 2.761 8 I HA -0.104 4.071 4.170 0.009 0.000 0.261 8 I C 2.397 178.480 176.117 -0.058 0.000 1.198 8 I CA 0.901 62.203 61.300 0.005 0.000 1.482 8 I CB 0.102 38.112 38.000 0.017 0.000 1.100 8 I HN 0.159 nan 8.210 nan 0.000 0.445 9 S N 0.077 115.735 115.700 -0.070 0.000 2.406 9 S HA -0.045 4.430 4.470 0.009 0.000 0.228 9 S C 2.077 176.571 174.600 -0.177 0.000 1.020 9 S CA 0.899 59.040 58.200 -0.098 0.000 0.965 9 S CB -0.101 63.053 63.200 -0.076 0.000 0.798 9 S HN 0.370 nan 8.310 nan 0.000 0.488 10 R N 0.674 121.033 120.500 -0.234 0.000 2.115 10 R HA 0.130 4.475 4.340 0.009 0.000 0.226 10 R C 2.063 177.808 176.300 -0.926 0.000 1.100 10 R CA 0.720 56.497 56.100 -0.538 0.000 0.980 10 R CB -0.363 29.678 30.300 -0.431 0.000 0.875 10 R HN 0.354 nan 8.270 nan 0.000 0.445 11 L N 0.471 121.431 121.223 -0.439 0.000 2.056 11 L HA -0.163 4.182 4.340 0.009 0.000 0.207 11 L C 2.337 179.109 176.870 -0.162 0.000 1.078 11 L CA 1.249 55.966 54.840 -0.205 0.000 0.749 11 L CB -0.389 41.641 42.059 -0.048 0.000 0.901 11 L HN 0.180 nan 8.230 nan 0.000 0.433 12 I N -0.439 120.038 120.570 -0.155 0.000 2.208 12 I HA -0.290 3.885 4.170 0.009 0.000 0.245 12 I C 2.451 178.515 176.117 -0.089 0.000 1.097 12 I CA 1.525 62.773 61.300 -0.087 0.000 1.363 12 I CB -0.407 37.549 38.000 -0.072 0.000 1.051 12 I HN 0.245 nan 8.210 nan 0.000 0.413 13 T N -0.312 114.135 114.554 -0.178 0.000 2.904 13 T HA -0.135 4.220 4.350 0.009 0.000 0.267 13 T C 1.702 176.391 174.700 -0.018 0.000 1.059 13 T CA 1.138 63.163 62.100 -0.125 0.000 1.137 13 T CB -0.204 68.555 68.868 -0.182 0.000 0.879 13 T HN 0.192 nan 8.240 nan 0.000 0.467 14 Y N 1.123 121.415 120.300 -0.013 0.000 2.200 14 Y HA 0.056 4.609 4.550 0.006 0.000 0.290 14 Y C 2.187 178.062 175.900 -0.042 0.000 1.137 14 Y CA -0.337 57.745 58.100 -0.030 0.000 1.163 14 Y CB -1.255 37.178 38.460 -0.045 0.000 0.988 14 Y HN 0.115 nan 8.280 nan 0.000 0.518 15 L N 0.766 122.054 121.223 0.108 0.000 2.012 15 L HA -0.211 4.134 4.340 0.009 0.000 0.210 15 L C 2.266 179.157 176.870 0.036 0.000 1.073 15 L CA 1.753 56.617 54.840 0.042 0.000 0.748 15 L CB -0.617 41.452 42.059 0.016 0.000 0.891 15 L HN 0.045 nan 8.230 nan 0.000 0.431 16 R N -0.513 120.009 120.500 0.037 0.000 2.081 16 R HA -0.109 4.236 4.340 0.009 0.000 0.235 16 R C 2.333 178.655 176.300 0.037 0.000 1.131 16 R CA 1.917 58.037 56.100 0.033 0.000 0.960 16 R CB -0.505 29.810 30.300 0.025 0.000 0.856 16 R HN 0.426 nan 8.270 nan 0.000 0.436 17 I N 0.736 121.338 120.570 0.054 0.000 2.361 17 I HA -0.273 3.902 4.170 0.009 0.000 0.251 17 I C 2.052 178.188 176.117 0.031 0.000 1.133 17 I CA 1.143 62.474 61.300 0.051 0.000 1.413 17 I CB -0.129 37.919 38.000 0.081 0.000 1.073 17 I HN 0.164 nan 8.210 nan 0.000 0.424 18 L N -0.014 121.223 121.223 0.023 0.000 2.044 18 L HA -0.160 4.185 4.340 0.009 0.000 0.205 18 L C 2.652 179.523 176.870 0.002 0.000 1.075 18 L CA 1.141 55.980 54.840 -0.002 0.000 0.747 18 L CB -0.639 41.408 42.059 -0.021 0.000 0.903 18 L HN 0.192 nan 8.230 nan 0.000 0.435 19 E N 0.137 120.342 120.200 0.010 0.000 2.070 19 E HA -0.304 4.051 4.350 0.009 0.000 0.197 19 E C 1.984 178.593 176.600 0.014 0.000 1.004 19 E CA 1.677 58.084 56.400 0.012 0.000 0.805 19 E CB -0.161 29.550 29.700 0.020 0.000 0.744 19 E HN 0.399 nan 8.360 nan 0.000 0.451 20 E N 1.228 121.439 120.200 0.017 0.000 2.058 20 E HA -0.153 4.202 4.350 0.009 0.000 0.194 20 E C 2.231 178.841 176.600 0.016 0.000 0.997 20 E CA 0.943 57.354 56.400 0.018 0.000 0.801 20 E CB -0.418 29.294 29.700 0.020 0.000 0.746 20 E HN 0.192 nan 8.360 nan 0.000 0.450 21 L N 0.443 121.674 121.223 0.014 0.000 1.944 21 L HA -0.235 4.110 4.340 0.009 0.000 0.218 21 L C 2.740 179.619 176.870 0.015 0.000 1.075 21 L CA 2.136 56.984 54.840 0.013 0.000 0.767 21 L CB -0.773 41.289 42.059 0.005 0.000 0.890 21 L HN 0.303 nan 8.230 nan 0.000 0.434 22 E N -0.009 120.196 120.200 0.008 0.000 2.136 22 E HA -0.346 4.009 4.350 0.009 0.000 0.208 22 E C 2.084 178.697 176.600 0.022 0.000 1.035 22 E CA 1.684 58.093 56.400 0.015 0.000 0.838 22 E CB -0.116 29.588 29.700 0.007 0.000 0.748 22 E HN 0.511 nan 8.360 nan 0.000 0.459 23 A N 0.213 123.044 122.820 0.018 0.000 2.076 23 A HA -0.228 4.098 4.320 0.009 0.000 0.220 23 A C 1.926 179.522 177.584 0.019 0.000 1.160 23 A CA 1.549 53.597 52.037 0.018 0.000 0.653 23 A CB -0.317 18.692 19.000 0.016 0.000 0.801 23 A HN 0.335 nan 8.150 nan 0.000 0.455 24 Q N -2.360 117.453 119.800 0.020 0.000 2.424 24 Q HA 0.259 4.604 4.340 0.009 0.000 0.204 24 Q C 1.157 177.173 176.000 0.026 0.000 0.933 24 Q CA 0.501 56.317 55.803 0.021 0.000 0.929 24 Q CB 0.221 28.971 28.738 0.020 0.000 1.037 24 Q HN 0.873 nan 8.270 nan 0.000 0.511 25 G N 0.021 108.841 108.800 0.032 0.000 2.159 25 G HA2 -0.218 3.747 3.960 0.009 0.000 0.227 25 G HA3 -0.218 3.747 3.960 0.009 0.000 0.227 25 G C 0.085 175.022 174.900 0.062 0.000 0.986 25 G CA 0.028 45.154 45.100 0.044 0.000 0.651 25 G HN 0.183 nan 8.290 nan 0.000 0.523 26 V N 1.166 121.113 119.914 0.054 0.000 2.811 26 V HA 0.374 4.499 4.120 0.009 0.000 0.302 26 V C 1.481 177.634 176.094 0.099 0.000 1.063 26 V CA 0.453 62.794 62.300 0.068 0.000 1.088 26 V CB 1.607 33.454 31.823 0.041 0.000 0.982 26 V HN 0.426 nan 8.190 nan 0.000 0.485 27 H N 3.882 122.962 119.070 0.017 0.000 3.017 27 H HA 0.357 4.915 4.556 0.004 0.000 0.255 27 H C 0.544 175.889 175.328 0.029 0.000 0.990 27 H CA -0.022 56.038 56.048 0.020 0.000 1.205 27 H CB 0.836 30.608 29.762 0.017 0.000 1.460 27 H HN 0.476 nan 8.280 nan 0.000 0.478 28 R N 0.858 121.399 120.500 0.069 0.000 2.628 28 R HA 0.311 4.656 4.340 0.009 0.000 0.288 28 R C -0.925 175.401 176.300 0.044 0.000 0.980 28 R CA -0.311 55.818 56.100 0.048 0.000 0.891 28 R CB 2.653 33.013 30.300 0.099 0.000 1.188 28 R HN 0.099 nan 8.270 nan 0.000 0.450 29 T N -0.077 114.513 114.554 0.059 0.000 2.831 29 T HA 0.621 4.976 4.350 0.009 0.000 0.287 29 T C -0.925 173.855 174.700 0.133 0.000 1.070 29 T CA -0.452 61.689 62.100 0.070 0.000 1.010 29 T CB 1.516 70.408 68.868 0.040 0.000 1.264 29 T HN 0.670 nan 8.240 nan 0.000 0.532 30 S N 0.038 115.812 115.700 0.123 0.000 2.651 30 S HA 0.514 4.989 4.470 0.009 0.000 0.279 30 S C 1.190 175.888 174.600 0.163 0.000 1.148 30 S CA -0.011 58.270 58.200 0.135 0.000 0.837 30 S CB 1.162 64.368 63.200 0.011 0.000 1.138 30 S HN 0.669 nan 8.310 nan 0.000 0.478 31 S N 0.203 115.996 115.700 0.154 0.000 2.368 31 S HA -0.207 4.268 4.470 0.009 0.000 0.226 31 S C 1.655 176.254 174.600 -0.001 0.000 1.044 31 S CA 1.945 60.212 58.200 0.112 0.000 1.062 31 S CB -0.759 62.453 63.200 0.021 0.000 0.931 31 S HN 0.769 nan 8.310 nan 0.000 0.440 32 E N 0.319 120.500 120.200 -0.031 0.000 2.153 32 E HA -0.182 4.173 4.350 0.009 0.000 0.194 32 E C 2.190 178.782 176.600 -0.014 0.000 0.988 32 E CA 0.982 57.358 56.400 -0.039 0.000 0.811 32 E CB -0.241 29.429 29.700 -0.051 0.000 0.746 32 E HN 0.676 nan 8.360 nan 0.000 0.466 33 Q N -0.232 119.567 119.800 -0.001 0.000 2.046 33 Q HA -0.153 4.192 4.340 0.009 0.000 0.200 33 Q C 2.282 178.283 176.000 0.002 0.000 0.975 33 Q CA 0.789 56.596 55.803 0.006 0.000 0.836 33 Q CB 0.073 28.821 28.738 0.016 0.000 0.896 33 Q HN 0.193 nan 8.270 nan 0.000 0.428 34 L N 0.181 121.392 121.223 -0.020 0.000 1.989 34 L HA -0.129 4.216 4.340 0.009 0.000 0.211 34 L C 2.409 179.278 176.870 -0.001 0.000 1.071 34 L CA 2.287 57.095 54.840 -0.054 0.000 0.749 34 L CB -1.662 40.269 42.059 -0.214 0.000 0.890 34 L HN 0.380 nan 8.230 nan 0.000 0.431 35 G N -1.299 107.496 108.800 -0.009 0.000 2.476 35 G HA2 -0.307 3.658 3.960 0.009 0.000 0.218 35 G HA3 -0.307 3.658 3.960 0.009 0.000 0.218 35 G C 1.571 176.507 174.900 0.060 0.000 1.164 35 G CA 0.696 45.826 45.100 0.050 0.000 0.768 35 G HN 0.368 nan 8.290 nan 0.000 0.560 36 E N 0.260 120.481 120.200 0.034 0.000 2.049 36 E HA -0.104 4.251 4.350 0.009 0.000 0.198 36 E C 2.678 179.304 176.600 0.043 0.000 1.007 36 E CA 0.946 57.365 56.400 0.033 0.000 0.809 36 E CB -0.294 29.419 29.700 0.020 0.000 0.749 36 E HN 0.473 nan 8.360 nan 0.000 0.450 37 L N -0.374 120.878 121.223 0.048 0.000 2.291 37 L HA -0.070 4.275 4.340 0.009 0.000 0.214 37 L C 2.181 179.097 176.870 0.076 0.000 1.120 37 L CA 0.926 55.798 54.840 0.054 0.000 0.799 37 L CB -0.127 41.963 42.059 0.050 0.000 0.925 37 L HN 0.037 nan 8.230 nan 0.000 0.446 38 A N -1.573 121.314 122.820 0.111 0.000 2.348 38 A HA 0.078 4.403 4.320 0.009 0.000 0.224 38 A C 0.894 178.541 177.584 0.105 0.000 1.227 38 A CA -0.190 51.931 52.037 0.140 0.000 0.885 38 A CB 0.052 19.233 19.000 0.302 0.000 0.933 38 A HN 0.416 nan 8.150 nan 0.000 0.506 39 Q N -0.886 118.964 119.800 0.084 0.000 2.460 39 Q HA -0.145 4.200 4.340 0.009 0.000 0.311 39 Q C -0.388 175.659 176.000 0.079 0.000 1.396 39 Q CA 0.587 56.429 55.803 0.065 0.000 0.838 39 Q CB -2.085 26.680 28.738 0.045 0.000 1.140 39 Q HN 1.121 nan 8.270 nan 0.000 0.415 40 V N -4.490 115.486 119.914 0.104 0.000 3.206 40 V HA 0.833 4.958 4.120 0.009 0.000 0.305 40 V C 0.295 176.458 176.094 0.116 0.000 1.257 40 V CA -0.493 61.880 62.300 0.123 0.000 1.057 40 V CB 2.031 33.962 31.823 0.181 0.000 1.075 40 V HN 0.282 nan 8.190 nan 0.000 0.443 41 T N -0.946 113.690 114.554 0.136 0.000 2.913 41 T HA 0.638 4.993 4.350 0.009 0.000 0.287 41 T C 1.292 176.054 174.700 0.103 0.000 1.008 41 T CA 0.157 62.337 62.100 0.133 0.000 1.067 41 T CB 1.406 70.413 68.868 0.231 0.000 0.996 41 T HN 1.815 nan 8.240 nan 0.000 0.513 42 A N 1.497 124.311 122.820 -0.011 0.000 2.076 42 A HA 0.052 4.378 4.320 0.009 0.000 0.220 42 A C 1.712 179.258 177.584 -0.063 0.000 1.160 42 A CA 1.005 52.992 52.037 -0.083 0.000 0.653 42 A CB -1.130 17.758 19.000 -0.187 0.000 0.801 42 A HN 0.815 nan 8.150 nan 0.000 0.455 43 F N -0.535 119.435 119.950 0.033 0.000 2.084 43 F HA -0.152 4.381 4.527 0.009 0.000 0.296 43 F C 2.616 178.444 175.800 0.046 0.000 1.111 43 F CA 1.839 59.857 58.000 0.031 0.000 1.224 43 F CB -0.787 38.230 39.000 0.027 0.000 0.991 43 F HN 0.331 nan 8.300 nan 0.000 0.471 44 Q N 0.264 120.247 119.800 0.304 0.000 2.135 44 Q HA -0.166 4.180 4.340 0.009 0.000 0.204 44 Q C 2.135 178.271 176.000 0.227 0.000 0.981 44 Q CA 1.783 57.730 55.803 0.240 0.000 0.856 44 Q CB -0.164 28.712 28.738 0.231 0.000 0.902 44 Q HN 0.268 nan 8.270 nan 0.000 0.425 45 V N 0.978 120.983 119.914 0.152 0.000 2.295 45 V HA -0.294 3.831 4.120 0.009 0.000 0.246 45 V C 2.363 178.479 176.094 0.037 0.000 1.049 45 V CA 2.178 64.472 62.300 -0.010 0.000 1.024 45 V CB -0.614 31.075 31.823 -0.223 0.000 0.648 45 V HN 0.387 nan 8.190 nan 0.000 0.447 46 R N 0.238 120.787 120.500 0.082 0.000 2.096 46 R HA -0.200 4.145 4.340 0.009 0.000 0.235 46 R C 2.367 178.703 176.300 0.060 0.000 1.127 46 R CA 1.587 57.752 56.100 0.107 0.000 0.968 46 R CB -0.401 29.959 30.300 0.100 0.000 0.861 46 R HN 0.363 nan 8.270 nan 0.000 0.440 47 K N 1.341 121.772 120.400 0.052 0.000 2.097 47 K HA -0.118 4.207 4.320 0.009 0.000 0.205 47 K C 1.411 177.890 176.600 -0.202 0.000 1.050 47 K CA 1.611 57.833 56.287 -0.107 0.000 0.938 47 K CB -0.141 32.350 32.500 -0.014 0.000 0.718 47 K HN 0.018 nan 8.250 nan 0.000 0.442 48 D N 0.171 120.679 120.400 0.180 0.000 2.219 48 D HA -0.103 4.542 4.640 0.009 0.000 0.205 48 D C 1.741 178.332 176.300 0.485 0.000 0.970 48 D CA 0.942 55.232 54.000 0.483 0.000 0.851 48 D CB 0.131 41.274 40.800 0.573 0.000 0.943 48 D HN 0.257 nan 8.370 nan 0.000 0.488 49 L N 0.801 122.194 121.223 0.284 0.000 2.209 49 L HA -0.065 4.280 4.340 0.009 0.000 0.207 49 L C 2.507 179.548 176.870 0.284 0.000 1.094 49 L CA 0.676 55.723 54.840 0.345 0.000 0.790 49 L CB -0.306 41.895 42.059 0.237 0.000 0.932 49 L HN 0.012 nan 8.230 nan 0.000 0.447 50 S N -0.697 115.024 115.700 0.034 0.000 2.419 50 S HA -0.213 4.262 4.470 0.009 0.000 0.233 50 S C 1.857 176.412 174.600 -0.075 0.000 1.016 50 S CA 0.842 58.995 58.200 -0.078 0.000 0.974 50 S CB -0.798 62.291 63.200 -0.184 0.000 0.786 50 S HN 0.444 nan 8.310 nan 0.000 0.492 51 Y N 0.365 120.697 120.300 0.052 0.000 2.403 51 Y HA 0.035 4.590 4.550 0.008 0.000 0.291 51 Y C 1.479 177.120 175.900 -0.432 0.000 1.143 51 Y CA 0.893 58.862 58.100 -0.218 0.000 1.257 51 Y CB -0.373 37.873 38.460 -0.355 0.000 0.984 51 Y HN 0.324 nan 8.280 nan 0.000 0.550 52 F N -1.580 118.527 119.950 0.262 0.000 2.740 52 F HA 0.496 5.030 4.527 0.012 0.000 0.304 52 F C 1.116 177.003 175.800 0.145 0.000 1.098 52 F CA 0.449 58.604 58.000 0.258 0.000 1.258 52 F CB 0.881 40.101 39.000 0.366 0.000 1.061 52 F HN -0.112 nan 8.300 nan 0.000 0.598 53 G N -0.513 108.311 108.800 0.040 0.000 2.341 53 G HA2 0.300 4.266 3.960 0.009 0.000 0.293 53 G HA3 0.300 4.266 3.960 0.009 0.000 0.293 53 G C -1.428 173.012 174.900 -0.767 0.000 1.298 53 G CA -0.925 43.905 45.100 -0.450 0.000 0.868 53 G HN -0.210 nan 8.290 nan 0.000 0.540 54 S N 0.446 115.742 115.700 -0.674 0.000 2.505 54 S HA 0.400 4.876 4.470 0.009 0.000 0.280 54 S C -0.357 174.036 174.600 -0.345 0.000 1.197 54 S CA -0.428 57.545 58.200 -0.380 0.000 1.138 54 S CB 0.116 63.214 63.200 -0.171 0.000 1.010 54 S HN 0.490 nan 8.310 nan 0.000 0.480 55 Y N 0.722 121.098 120.300 0.128 0.000 2.468 55 Y HA 0.304 4.861 4.550 0.011 0.000 0.268 55 Y C 1.611 177.635 175.900 0.207 0.000 1.177 55 Y CA -0.786 57.382 58.100 0.114 0.000 1.265 55 Y CB 0.313 38.807 38.460 0.056 0.000 1.103 55 Y HN 0.637 nan 8.280 nan 0.000 0.522 56 G N 1.586 110.569 108.800 0.306 0.000 2.457 56 G HA2 0.412 4.377 3.960 0.009 0.000 0.316 56 G HA3 0.412 4.377 3.960 0.009 0.000 0.316 56 G C 0.119 175.051 174.900 0.052 0.000 1.030 56 G CA 0.218 45.462 45.100 0.239 0.000 1.073 56 G HN 0.332 nan 8.290 nan 0.000 0.430 62 Y N -0.537 119.762 120.300 -0.001 0.000 2.922 62 Y HA -0.177 4.379 4.550 0.009 0.000 0.047 62 Y C -0.090 175.778 175.900 -0.052 0.000 2.282 62 Y CA -0.091 58.000 58.100 -0.016 0.000 1.121 62 Y CB -1.468 36.974 38.460 -0.030 0.000 1.822 62 Y HN 0.558 nan 8.280 nan 0.000 0.293 63 T N 2.859 117.457 114.554 0.075 0.000 2.747 63 T HA 0.256 4.611 4.350 0.009 0.000 0.301 63 T C 1.374 175.977 174.700 -0.160 0.000 0.952 63 T CA -0.336 61.700 62.100 -0.107 0.000 0.983 63 T CB 1.633 70.435 68.868 -0.111 0.000 0.930 63 T HN 0.423 nan 8.240 nan 0.000 0.494 64 V N 6.217 126.014 119.914 -0.196 0.000 2.242 64 V HA -0.231 3.894 4.120 0.009 0.000 0.257 64 V C -0.474 175.541 176.094 -0.133 0.000 1.073 64 V CA 2.083 64.295 62.300 -0.146 0.000 1.058 64 V CB -1.291 30.457 31.823 -0.125 0.000 0.664 64 V HN 0.677 nan 8.190 nan 0.000 0.451 65 P HA -0.049 nan 4.420 nan 0.000 0.220 65 P C 1.721 178.979 177.300 -0.071 0.000 1.148 65 P CA 0.968 64.016 63.100 -0.086 0.000 0.803 65 P CB 0.005 31.670 31.700 -0.058 0.000 0.782 66 V N -1.032 118.834 119.914 -0.079 0.000 2.871 66 V HA -0.099 4.026 4.120 0.009 0.000 0.256 66 V C 2.196 178.235 176.094 -0.091 0.000 1.082 66 V CA 1.193 63.464 62.300 -0.050 0.000 1.105 66 V CB -0.740 31.080 31.823 -0.005 0.000 0.713 66 V HN 0.128 nan 8.190 nan 0.000 0.473 67 L N 0.039 121.191 121.223 -0.117 0.000 2.102 67 L HA -0.082 4.264 4.340 0.009 0.000 0.202 67 L C 2.607 179.374 176.870 -0.171 0.000 1.076 67 L CA 1.651 56.378 54.840 -0.187 0.000 0.761 67 L CB -0.428 41.503 42.059 -0.213 0.000 0.921 67 L HN 0.318 nan 8.230 nan 0.000 0.444 68 K N 0.298 120.631 120.400 -0.113 0.000 2.089 68 K HA -0.288 4.037 4.320 0.009 0.000 0.210 68 K C 2.255 178.812 176.600 -0.072 0.000 1.048 68 K CA 1.738 57.980 56.287 -0.075 0.000 0.926 68 K CB -0.176 32.296 32.500 -0.048 0.000 0.714 68 K HN 0.149 nan 8.250 nan 0.000 0.448 69 R N 0.258 120.713 120.500 -0.075 0.000 2.062 69 R HA -0.080 4.265 4.340 0.009 0.000 0.229 69 R C 1.978 178.233 176.300 -0.075 0.000 1.128 69 R CA 1.370 57.439 56.100 -0.051 0.000 0.960 69 R CB 0.000 30.278 30.300 -0.036 0.000 0.855 69 R HN 0.275 nan 8.270 nan 0.000 0.432 70 E N 0.823 120.916 120.200 -0.179 0.000 2.106 70 E HA -0.166 4.190 4.350 0.009 0.000 0.192 70 E C 2.116 178.554 176.600 -0.270 0.000 0.984 70 E CA 0.815 57.034 56.400 -0.302 0.000 0.806 70 E CB -0.089 29.191 29.700 -0.701 0.000 0.750 70 E HN 0.400 nan 8.360 nan 0.000 0.458 71 L N 0.985 122.061 121.223 -0.245 0.000 2.027 71 L HA -0.142 4.203 4.340 0.009 0.000 0.206 71 L C 2.734 179.540 176.870 -0.106 0.000 1.074 71 L CA 1.405 56.132 54.840 -0.189 0.000 0.745 71 L CB -0.520 41.464 42.059 -0.126 0.000 0.898 71 L HN 0.141 nan 8.230 nan 0.000 0.433 72 R N -0.671 119.796 120.500 -0.054 0.000 2.237 72 R HA -0.214 4.132 4.340 0.009 0.000 0.219 72 R C 1.891 178.184 176.300 -0.012 0.000 1.080 72 R CA 1.623 57.711 56.100 -0.021 0.000 0.995 72 R CB -0.704 29.592 30.300 -0.007 0.000 0.875 72 R HN 0.451 nan 8.270 nan 0.000 0.462 73 H N 0.810 119.828 119.070 -0.087 0.000 2.384 73 H HA 0.153 4.713 4.556 0.007 0.000 0.300 73 H C 1.969 177.261 175.328 -0.061 0.000 1.057 73 H CA 1.559 57.571 56.048 -0.061 0.000 1.370 73 H CB 0.114 29.840 29.762 -0.059 0.000 1.417 73 H HN 0.105 nan 8.280 nan 0.000 0.527 74 I N 0.376 120.969 120.570 0.039 0.000 2.286 74 I HA -0.231 3.944 4.170 0.009 0.000 0.248 74 I C 1.500 177.554 176.117 -0.104 0.000 1.115 74 I CA 1.015 62.256 61.300 -0.098 0.000 1.392 74 I CB -0.022 37.698 38.000 -0.468 0.000 1.065 74 I HN 0.305 nan 8.210 nan 0.000 0.418 75 L N 0.289 121.462 121.223 -0.084 0.000 2.554 75 L HA 0.183 4.528 4.340 0.009 0.000 0.226 75 L C 1.521 178.427 176.870 0.060 0.000 1.137 75 L CA 0.536 55.364 54.840 -0.020 0.000 0.863 75 L CB -0.502 41.550 42.059 -0.013 0.000 0.985 75 L HN 0.469 nan 8.230 nan 0.000 0.451 76 G N 0.378 109.196 108.800 0.029 0.000 2.147 76 G HA2 -0.277 3.688 3.960 0.009 0.000 0.244 76 G HA3 -0.277 3.688 3.960 0.009 0.000 0.244 76 G C 0.608 175.583 174.900 0.124 0.000 1.005 76 G CA 0.144 45.297 45.100 0.088 0.000 0.713 76 G HN 0.339 nan 8.290 nan 0.000 0.515 77 L N 0.770 122.011 121.223 0.030 0.000 2.591 77 L HA 0.124 4.469 4.340 0.009 0.000 0.228 77 L C 2.076 178.894 176.870 -0.087 0.000 1.133 77 L CA 0.675 55.505 54.840 -0.016 0.000 0.880 77 L CB -0.226 41.842 42.059 0.016 0.000 1.033 77 L HN 0.494 nan 8.230 nan 0.000 0.450 78 N N 1.435 120.057 118.700 -0.130 0.000 2.421 78 N HA -0.050 4.695 4.740 0.009 0.000 0.201 78 N C 0.353 175.747 175.510 -0.193 0.000 1.198 78 N CA -0.103 52.855 53.050 -0.152 0.000 0.838 78 N CB 0.178 38.539 38.487 -0.210 0.000 1.011 78 N HN 0.486 nan 8.380 nan 0.000 0.463 79 R N -1.340 119.010 120.500 -0.251 0.000 2.846 79 R HA 0.454 4.799 4.340 0.009 0.000 0.263 79 R C -1.252 174.835 176.300 -0.356 0.000 1.080 79 R CA -0.990 54.908 56.100 -0.336 0.000 0.961 79 R CB 1.080 31.072 30.300 -0.513 0.000 1.231 79 R HN -0.165 nan 8.270 nan 0.000 0.465 80 K N 1.325 121.517 120.400 -0.346 0.000 2.354 80 K HA 0.216 4.541 4.320 0.009 0.000 0.257 80 K C -1.326 175.126 176.600 -0.247 0.000 1.062 80 K CA -0.557 55.585 56.287 -0.241 0.000 0.971 80 K CB 0.569 32.988 32.500 -0.135 0.000 1.305 80 K HN 0.383 nan 8.250 nan 0.000 0.449 81 W N 1.640 122.813 121.300 -0.212 0.000 2.190 81 W HA 0.253 4.916 4.660 0.005 0.000 0.330 81 W C 1.060 177.567 176.519 -0.021 0.000 1.299 81 W CA -0.221 57.063 57.345 -0.102 0.000 1.215 81 W CB 1.002 30.422 29.460 -0.067 0.000 1.147 81 W HN 0.595 nan 8.180 nan 0.000 0.563 82 G N 3.610 112.569 108.800 0.266 0.000 2.322 82 G HA2 0.643 4.608 3.960 0.009 0.000 0.309 82 G HA3 0.643 4.608 3.960 0.009 0.000 0.309 82 G C -1.097 173.882 174.900 0.132 0.000 1.121 82 G CA -0.677 44.507 45.100 0.140 0.000 0.886 82 G HN 0.437 nan 8.290 nan 0.000 0.447 83 L N 0.912 122.153 121.223 0.029 0.000 2.303 83 L HA 0.753 5.099 4.340 0.009 0.000 0.266 83 L C 0.222 177.016 176.870 -0.126 0.000 1.011 83 L CA -1.001 53.812 54.840 -0.046 0.000 0.818 83 L CB 2.268 44.239 42.059 -0.146 0.000 1.326 83 L HN 0.749 nan 8.230 nan 0.000 0.435 84 C N -0.134 119.098 119.300 -0.113 0.000 3.173 84 C HA 0.742 5.207 4.460 0.009 0.000 0.310 84 C C -0.808 174.133 174.990 -0.082 0.000 1.306 84 C CA -0.897 58.050 59.018 -0.119 0.000 1.426 84 C CB 1.023 28.846 27.740 0.138 0.000 1.800 84 C HN 0.688 nan 8.230 nan 0.000 0.470 85 I N 1.956 122.485 120.570 -0.067 0.000 2.436 85 I HA 0.548 4.723 4.170 0.009 0.000 0.289 85 I C -0.629 175.589 176.117 0.169 0.000 1.010 85 I CA -0.618 60.706 61.300 0.039 0.000 1.098 85 I CB 2.041 40.080 38.000 0.065 0.000 1.266 85 I HN 0.591 nan 8.210 nan 0.000 0.434 86 V N 5.665 125.648 119.914 0.116 0.000 2.370 86 V HA 0.871 4.996 4.120 0.009 0.000 0.283 86 V C 0.508 176.644 176.094 0.070 0.000 1.023 86 V CA -0.128 62.246 62.300 0.123 0.000 0.857 86 V CB 0.682 32.532 31.823 0.044 0.000 0.985 86 V HN 1.094 nan 8.190 nan 0.000 0.443 90 D N -0.441 119.940 120.400 -0.031 0.000 2.106 90 D HA -0.109 4.536 4.640 0.009 0.000 0.191 90 D C 2.429 178.691 176.300 -0.063 0.000 0.997 90 D CA 1.516 55.491 54.000 -0.041 0.000 0.834 90 D CB -0.026 40.751 40.800 -0.040 0.000 0.956 90 D HN 0.177 nan 8.370 nan 0.000 0.448 91 L N 0.620 121.792 121.223 -0.086 0.000 2.027 91 L HA 0.079 4.424 4.340 0.009 0.000 0.206 91 L C 2.237 179.018 176.870 -0.148 0.000 1.074 91 L CA 2.102 56.855 54.840 -0.145 0.000 0.745 91 L CB -1.087 40.854 42.059 -0.197 0.000 0.898 91 L HN 0.109 nan 8.230 nan 0.000 0.433 92 G N -1.405 107.328 108.800 -0.111 0.000 2.469 92 G HA2 -0.285 3.680 3.960 0.009 0.000 0.219 92 G HA3 -0.285 3.680 3.960 0.009 0.000 0.219 92 G C 1.546 176.453 174.900 0.011 0.000 1.150 92 G CA 1.067 46.135 45.100 -0.054 0.000 0.763 92 G HN 0.505 nan 8.290 nan 0.000 0.561 93 S N 1.134 116.829 115.700 -0.007 0.000 2.355 93 S HA 0.055 4.530 4.470 0.009 0.000 0.222 93 S C 2.835 177.442 174.600 0.012 0.000 1.031 93 S CA 1.147 59.346 58.200 -0.001 0.000 0.993 93 S CB -0.530 62.656 63.200 -0.024 0.000 0.859 93 S HN 0.609 nan 8.310 nan 0.000 0.453 94 A N 1.872 124.684 122.820 -0.014 0.000 1.873 94 A HA -0.109 4.216 4.320 0.009 0.000 0.218 94 A C 2.169 179.777 177.584 0.040 0.000 1.193 94 A CA 1.491 53.524 52.037 -0.007 0.000 0.629 94 A CB -1.006 17.962 19.000 -0.054 0.000 0.826 94 A HN 0.440 nan 8.150 nan 0.000 0.447 95 L N -0.871 120.360 121.223 0.014 0.000 2.042 95 L HA -0.237 4.108 4.340 0.009 0.000 0.210 95 L C 3.087 180.140 176.870 0.306 0.000 1.076 95 L CA 1.118 56.019 54.840 0.101 0.000 0.749 95 L CB -0.560 41.509 42.059 0.016 0.000 0.893 95 L HN 0.465 nan 8.230 nan 0.000 0.432 96 A N -0.767 122.209 122.820 0.260 0.000 2.024 96 A HA -0.222 4.103 4.320 0.009 0.000 0.220 96 A C 1.722 179.472 177.584 0.277 0.000 1.164 96 A CA 1.918 54.167 52.037 0.354 0.000 0.643 96 A CB -0.369 18.759 19.000 0.213 0.000 0.806 96 A HN 0.465 nan 8.150 nan 0.000 0.451 97 D N -2.408 118.109 120.400 0.194 0.000 2.363 97 D HA 0.077 4.722 4.640 0.009 0.000 0.214 97 D C -0.406 176.000 176.300 0.176 0.000 1.093 97 D CA -0.291 53.795 54.000 0.145 0.000 0.837 97 D CB 0.035 40.872 40.800 0.063 0.000 0.948 97 D HN 0.472 nan 8.370 nan 0.000 0.507 98 Y N 4.133 124.479 120.300 0.076 0.000 2.729 98 Y HA 0.054 4.612 4.550 0.014 0.000 0.331 98 Y C -1.879 174.011 175.900 -0.017 0.000 1.208 98 Y CA -1.676 56.396 58.100 -0.047 0.000 1.521 98 Y CB 0.749 39.070 38.460 -0.232 0.000 1.233 98 Y HN -0.091 nan 8.280 nan 0.000 0.539 99 P HA 0.290 nan 4.420 nan 0.000 0.215 99 P C -0.056 176.846 177.300 -0.662 0.000 1.872 99 P CA 0.138 62.988 63.100 -0.416 0.000 0.996 99 P CB 0.176 31.756 31.700 -0.199 0.000 1.772 100 G N -1.063 107.028 108.800 -1.182 0.000 4.956 100 G HA2 0.079 4.045 3.960 0.009 0.000 0.263 100 G HA3 0.079 4.045 3.960 0.009 0.000 0.263 100 G C 0.406 175.122 174.900 -0.306 0.000 0.958 100 G CA -0.083 44.559 45.100 -0.763 0.000 0.749 100 G HN 0.057 nan 8.290 nan 0.000 0.356 101 F N 1.573 121.516 119.950 -0.012 0.000 2.146 101 F HA 0.297 4.829 4.527 0.009 0.000 0.298 101 F C 1.991 177.945 175.800 0.257 0.000 1.096 101 F CA 1.902 60.045 58.000 0.239 0.000 1.275 101 F CB 0.244 39.406 39.000 0.269 0.000 1.008 101 F HN 0.436 nan 8.300 nan 0.000 0.480 102 G N 0.217 109.213 108.800 0.327 0.000 2.631 102 G HA2 -0.224 3.741 3.960 0.009 0.000 0.504 102 G HA3 -0.224 3.741 3.960 0.009 0.000 0.504 102 G C 0.404 175.427 174.900 0.205 0.000 1.306 102 G CA -0.119 45.113 45.100 0.219 0.000 0.897 102 G HN 0.386 nan 8.290 nan 0.000 0.520 103 E N -0.659 119.610 120.200 0.116 0.000 2.347 103 E HA 0.054 4.409 4.350 0.009 0.000 0.196 103 E C 2.078 178.690 176.600 0.021 0.000 1.008 103 E CA 1.356 57.794 56.400 0.064 0.000 0.852 103 E CB -0.065 29.651 29.700 0.027 0.000 0.783 103 E HN 0.314 nan 8.360 nan 0.000 0.505 104 S N -0.066 115.632 115.700 -0.003 0.000 2.496 104 S HA 0.104 4.579 4.470 0.009 0.000 0.224 104 S C -0.187 174.168 174.600 -0.409 0.000 0.996 104 S CA 0.323 58.383 58.200 -0.233 0.000 0.927 104 S CB -0.041 62.950 63.200 -0.348 0.000 0.774 104 S HN 0.180 nan 8.310 nan 0.000 0.524 105 F N 1.299 121.357 119.950 0.180 0.000 2.539 105 F HA 0.463 4.993 4.527 0.005 0.000 0.328 105 F C -0.062 175.720 175.800 -0.029 0.000 1.148 105 F CA -0.840 57.225 58.000 0.108 0.000 0.940 105 F CB 1.435 40.494 39.000 0.098 0.000 1.194 105 F HN -0.098 nan 8.300 nan 0.000 0.438 106 E N 4.271 124.535 120.200 0.107 0.000 2.187 106 E HA 0.505 4.860 4.350 0.009 0.000 0.268 106 E C -1.362 175.197 176.600 -0.068 0.000 0.896 106 E CA -0.744 55.664 56.400 0.013 0.000 0.766 106 E CB 1.406 31.124 29.700 0.030 0.000 1.142 106 E HN 0.637 nan 8.360 nan 0.000 0.408 107 L N 5.280 126.431 121.223 -0.120 0.000 2.315 107 L HA 0.335 4.680 4.340 0.009 0.000 0.283 107 L C 1.062 177.849 176.870 -0.138 0.000 1.089 107 L CA 0.100 54.816 54.840 -0.207 0.000 0.833 107 L CB 0.514 42.471 42.059 -0.171 0.000 1.170 107 L HN 0.558 nan 8.230 nan 0.000 0.442 108 R N 2.139 122.533 120.500 -0.177 0.000 2.508 108 R HA 0.350 4.695 4.340 0.009 0.000 0.300 108 R C 0.250 176.484 176.300 -0.110 0.000 0.970 108 R CA -0.282 55.773 56.100 -0.074 0.000 1.102 108 R CB 1.208 31.503 30.300 -0.007 0.000 1.246 108 R HN 0.755 nan 8.270 nan 0.000 0.539 109 G N 0.340 108.903 108.800 -0.394 0.000 2.667 109 G HA2 0.515 4.480 3.960 0.009 0.000 0.294 109 G HA3 0.515 4.480 3.960 0.009 0.000 0.294 109 G C -1.660 172.717 174.900 -0.872 0.000 1.467 109 G CA -0.550 44.319 45.100 -0.385 0.000 0.852 109 G HN 0.014 nan 8.290 nan 0.000 0.521 110 F N 0.369 119.979 119.950 -0.567 0.000 2.653 110 F HA 0.671 5.202 4.527 0.007 0.000 0.327 110 F C -0.837 174.585 175.800 -0.631 0.000 1.195 110 F CA -0.788 57.021 58.000 -0.319 0.000 0.993 110 F CB 2.036 40.921 39.000 -0.191 0.000 1.259 110 F HN 0.351 nan 8.300 nan 0.000 0.478 111 F N 1.322 121.329 119.950 0.095 0.000 2.579 111 F HA 0.739 5.271 4.527 0.008 0.000 0.324 111 F C -0.141 175.657 175.800 -0.003 0.000 1.058 111 F CA -0.836 57.185 58.000 0.036 0.000 0.944 111 F CB 1.766 40.765 39.000 -0.002 0.000 1.245 111 F HN 0.381 nan 8.300 nan 0.000 0.477 112 D N -1.132 119.328 120.400 0.101 0.000 2.865 112 D HA 0.364 5.009 4.640 0.009 0.000 0.343 112 D C -0.501 175.676 176.300 -0.205 0.000 1.372 112 D CA -0.106 53.883 54.000 -0.017 0.000 0.862 112 D CB 1.948 42.748 40.800 -0.000 0.000 1.425 112 D HN 0.401 nan 8.370 nan 0.000 0.501 113 V N -2.045 117.759 119.914 -0.184 0.000 3.426 113 V HA 0.334 4.459 4.120 0.009 0.000 0.279 113 V C 0.330 176.406 176.094 -0.031 0.000 1.544 113 V CA -0.041 62.099 62.300 -0.266 0.000 1.017 113 V CB 0.607 32.312 31.823 -0.195 0.000 0.821 113 V HN 0.416 nan 8.190 nan 0.000 0.432 114 D N 2.524 122.915 120.400 -0.015 0.000 2.458 114 D HA 0.175 4.820 4.640 0.009 0.000 0.243 114 D C -1.545 174.777 176.300 0.036 0.000 1.146 114 D CA -1.302 52.707 54.000 0.016 0.000 0.877 114 D CB 2.031 42.834 40.800 0.006 0.000 1.176 114 D HN 0.149 nan 8.370 nan 0.000 0.461 115 P HA -0.070 nan 4.420 nan 0.000 0.218 115 P C 0.979 178.298 177.300 0.030 0.000 1.149 115 P CA 0.629 63.760 63.100 0.052 0.000 0.817 115 P CB 0.343 32.071 31.700 0.045 0.000 0.785 116 E N -0.402 119.809 120.200 0.019 0.000 2.347 116 E HA -0.110 4.245 4.350 0.009 0.000 0.196 116 E C 1.526 178.127 176.600 0.000 0.000 1.008 116 E CA 0.947 57.351 56.400 0.007 0.000 0.852 116 E CB 0.046 29.749 29.700 0.004 0.000 0.783 116 E HN 0.356 nan 8.360 nan 0.000 0.505 117 K N -0.144 120.257 120.400 0.002 0.000 2.244 117 K HA 0.103 4.428 4.320 0.009 0.000 0.200 117 K C 0.809 177.404 176.600 -0.008 0.000 1.052 117 K CA 0.040 56.322 56.287 -0.008 0.000 0.980 117 K CB 0.605 33.100 32.500 -0.008 0.000 0.838 117 K HN -0.131 nan 8.250 nan 0.000 0.481 118 V N 1.132 121.052 119.914 0.011 0.000 2.763 118 V HA 0.087 4.212 4.120 0.009 0.000 0.306 118 V C 1.396 177.496 176.094 0.009 0.000 1.059 118 V CA 1.235 63.547 62.300 0.019 0.000 1.138 118 V CB 0.564 32.427 31.823 0.067 0.000 0.940 118 V HN 0.793 nan 8.190 nan 0.000 0.489 119 G N 3.429 112.226 108.800 -0.004 0.000 2.225 119 G HA2 -0.298 3.667 3.960 0.009 0.000 0.254 119 G HA3 -0.298 3.667 3.960 0.009 0.000 0.254 119 G C 0.457 175.339 174.900 -0.030 0.000 0.988 119 G CA 0.420 45.513 45.100 -0.011 0.000 0.625 119 G HN 0.862 nan 8.290 nan 0.000 0.527 120 R N 2.145 122.621 120.500 -0.041 0.000 2.389 120 R HA 0.472 4.817 4.340 0.009 0.000 0.295 120 R C -2.053 174.191 176.300 -0.093 0.000 1.075 120 R CA -1.075 54.989 56.100 -0.059 0.000 1.005 120 R CB 0.794 31.059 30.300 -0.059 0.000 0.987 120 R HN 0.206 nan 8.270 nan 0.000 0.452 121 P HA 0.105 nan 4.420 nan 0.000 0.278 121 P C -1.083 176.110 177.300 -0.178 0.000 1.238 121 P CA -0.285 62.743 63.100 -0.120 0.000 0.794 121 P CB 1.493 33.144 31.700 -0.083 0.000 0.955 122 V N -0.267 119.490 119.914 -0.262 0.000 3.181 122 V HA 0.549 4.674 4.120 0.009 0.000 0.308 122 V C 0.116 176.012 176.094 -0.330 0.000 1.214 122 V CA -1.671 60.409 62.300 -0.366 0.000 1.053 122 V CB 1.539 32.948 31.823 -0.690 0.000 1.069 122 V HN 0.509 nan 8.190 nan 0.000 0.441 123 R N 0.848 121.184 120.500 -0.272 0.000 2.480 123 R HA 0.425 4.770 4.340 0.009 0.000 0.303 123 R C 1.147 177.376 176.300 -0.118 0.000 0.985 123 R CA 1.460 57.481 56.100 -0.133 0.000 1.051 123 R CB -0.159 30.113 30.300 -0.048 0.000 0.935 123 R HN 2.171 nan 8.270 nan 0.000 0.410 124 G N 1.939 110.731 108.800 -0.014 0.000 2.157 124 G HA2 -0.170 3.795 3.960 0.009 0.000 0.248 124 G HA3 -0.170 3.795 3.960 0.009 0.000 0.248 124 G C 0.335 175.327 174.900 0.153 0.000 0.979 124 G CA -0.139 45.031 45.100 0.116 0.000 0.650 124 G HN 1.315 nan 8.290 nan 0.000 0.529 125 G N -2.342 106.453 108.800 -0.007 0.000 2.384 125 G HA2 0.511 4.477 3.960 0.009 0.000 0.150 125 G HA3 0.511 4.477 3.960 0.009 0.000 0.150 125 G C -0.856 173.984 174.900 -0.100 0.000 1.269 125 G CA 0.764 45.874 45.100 0.017 0.000 1.094 125 G HN 1.805 nan 8.290 nan 0.000 0.467 126 V N 0.482 120.365 119.914 -0.052 0.000 3.012 126 V HA 0.658 4.783 4.120 0.009 0.000 0.307 126 V C -0.594 175.452 176.094 -0.080 0.000 1.166 126 V CA -0.933 61.306 62.300 -0.102 0.000 0.974 126 V CB 1.759 33.545 31.823 -0.062 0.000 1.040 126 V HN 0.839 nan 8.190 nan 0.000 0.428 127 I N 4.765 125.273 120.570 -0.104 0.000 2.556 127 I HA 0.310 4.485 4.170 0.009 0.000 0.284 127 I C 0.316 176.377 176.117 -0.093 0.000 1.114 127 I CA 0.382 61.630 61.300 -0.086 0.000 1.418 127 I CB 0.424 38.389 38.000 -0.057 0.000 1.394 127 I HN 0.635 nan 8.210 nan 0.000 0.552 128 E N 4.109 124.203 120.200 -0.175 0.000 2.312 128 E HA 0.312 4.667 4.350 0.009 0.000 0.267 128 E C -0.734 175.925 176.600 0.098 0.000 0.894 128 E CA -0.938 55.425 56.400 -0.061 0.000 0.773 128 E CB 1.930 31.554 29.700 -0.128 0.000 1.241 128 E HN 0.486 nan 8.360 nan 0.000 0.432 129 H N 1.777 120.911 119.070 0.107 0.000 2.815 129 H HA -0.015 4.546 4.556 0.009 0.000 0.350 129 H C 1.283 176.764 175.328 0.256 0.000 1.080 129 H CA 0.256 56.391 56.048 0.146 0.000 1.433 129 H CB 1.244 31.062 29.762 0.092 0.000 1.432 129 H HN 0.497 nan 8.280 nan 0.000 0.592 130 V N 1.649 121.600 119.914 0.061 0.000 2.688 130 V HA -0.213 3.912 4.120 0.009 0.000 0.256 130 V C 1.387 177.602 176.094 0.203 0.000 1.084 130 V CA 1.954 64.339 62.300 0.142 0.000 1.103 130 V CB -0.252 31.562 31.823 -0.016 0.000 0.688 130 V HN 0.596 nan 8.190 nan 0.000 0.480 131 D N 0.357 121.020 120.400 0.440 0.000 2.309 131 D HA -0.052 4.594 4.640 0.009 0.000 0.212 131 D C 1.567 177.963 176.300 0.160 0.000 0.968 131 D CA 0.970 55.121 54.000 0.252 0.000 0.882 131 D CB -0.080 40.825 40.800 0.175 0.000 0.918 131 D HN 0.462 nan 8.370 nan 0.000 0.503 132 L N 0.032 121.388 121.223 0.221 0.000 2.592 132 L HA 0.159 4.504 4.340 0.009 0.000 0.227 132 L C 1.827 178.789 176.870 0.153 0.000 1.127 132 L CA 0.332 55.291 54.840 0.198 0.000 0.884 132 L CB -0.124 42.102 42.059 0.277 0.000 1.065 132 L HN -0.005 nan 8.230 nan 0.000 0.457 133 L N 0.061 121.283 121.223 -0.002 0.000 2.083 133 L HA -0.148 4.197 4.340 0.009 0.000 0.209 133 L C -0.342 176.473 176.870 -0.092 0.000 1.083 133 L CA 1.227 55.933 54.840 -0.224 0.000 0.752 133 L CB -1.401 40.418 42.059 -0.400 0.000 0.899 133 L HN 0.227 nan 8.230 nan 0.000 0.433 134 P HA -0.173 nan 4.420 nan 0.000 0.221 134 P C 1.193 178.497 177.300 0.005 0.000 1.145 134 P CA 1.125 64.215 63.100 -0.018 0.000 0.795 134 P CB 0.107 31.805 31.700 -0.003 0.000 0.775 135 Q N -1.998 117.820 119.800 0.030 0.000 2.356 135 Q HA 0.145 4.490 4.340 0.009 0.000 0.205 135 Q C 1.601 177.641 176.000 0.067 0.000 0.901 135 Q CA 0.502 56.334 55.803 0.049 0.000 0.938 135 Q CB 0.271 29.048 28.738 0.065 0.000 1.081 135 Q HN 0.019 nan 8.270 nan 0.000 0.517 136 R N -1.531 119.016 120.500 0.078 0.000 2.469 136 R HA 0.260 4.606 4.340 0.009 0.000 0.250 136 R C 1.292 177.639 176.300 0.077 0.000 0.909 136 R CA 0.276 56.450 56.100 0.123 0.000 1.050 136 R CB 0.542 31.019 30.300 0.295 0.000 1.256 136 R HN 0.081 nan 8.270 nan 0.000 0.550 137 V N 1.698 121.618 119.914 0.011 0.000 2.341 137 V HA 0.040 4.166 4.120 0.009 0.000 0.240 137 V C -1.728 174.370 176.094 0.008 0.000 1.035 137 V CA 0.566 62.860 62.300 -0.011 0.000 1.033 137 V CB -0.766 31.016 31.823 -0.068 0.000 0.678 137 V HN 0.078 nan 8.190 nan 0.000 0.464 138 P HA 0.110 nan 4.420 nan 0.000 0.260 138 P C 0.846 178.154 177.300 0.014 0.000 1.172 138 P CA 2.082 65.187 63.100 0.009 0.000 0.760 138 P CB -0.096 31.608 31.700 0.007 0.000 0.773 139 G N 3.352 112.160 108.800 0.013 0.000 2.220 139 G HA2 -0.350 3.615 3.960 0.009 0.000 0.269 139 G HA3 -0.350 3.615 3.960 0.009 0.000 0.269 139 G C 1.099 176.005 174.900 0.010 0.000 0.977 139 G CA 0.433 45.537 45.100 0.008 0.000 0.634 139 G HN 0.558 nan 8.290 nan 0.000 0.539 140 R N -1.109 119.404 120.500 0.022 0.000 2.470 140 R HA 0.447 4.792 4.340 0.009 0.000 0.210 140 R C 0.476 176.801 176.300 0.042 0.000 0.873 140 R CA 0.244 56.360 56.100 0.028 0.000 1.015 140 R CB 0.806 31.128 30.300 0.036 0.000 1.348 140 R HN 0.396 nan 8.270 nan 0.000 0.650 141 I N 1.210 121.808 120.570 0.047 0.000 2.410 141 I HA 0.185 4.361 4.170 0.009 0.000 0.286 141 I C -0.120 176.043 176.117 0.077 0.000 1.009 141 I CA -0.237 61.098 61.300 0.058 0.000 1.111 141 I CB 2.196 40.217 38.000 0.034 0.000 1.262 141 I HN -0.047 nan 8.210 nan 0.000 0.443 142 E N 4.720 125.009 120.200 0.149 0.000 2.201 142 E HA 0.306 4.661 4.350 0.009 0.000 0.193 142 E C -0.050 176.613 176.600 0.106 0.000 0.957 142 E CA 0.750 57.265 56.400 0.192 0.000 0.858 142 E CB 0.535 30.506 29.700 0.452 0.000 0.816 142 E HN 0.460 nan 8.360 nan 0.000 0.475 143 I N 0.586 121.206 120.570 0.085 0.000 2.474 143 I HA 0.531 4.706 4.170 0.009 0.000 0.294 143 I C -0.829 175.282 176.117 -0.011 0.000 1.005 143 I CA -1.182 60.117 61.300 -0.002 0.000 1.113 143 I CB 1.988 39.955 38.000 -0.056 0.000 1.289 143 I HN -0.088 nan 8.210 nan 0.000 0.436 144 A N 6.560 129.367 122.820 -0.022 0.000 2.318 144 A HA 0.741 5.067 4.320 0.009 0.000 0.317 144 A C -1.025 176.577 177.584 0.030 0.000 1.159 144 A CA -0.508 51.521 52.037 -0.013 0.000 0.799 144 A CB 0.853 19.831 19.000 -0.037 0.000 1.194 144 A HN 0.540 nan 8.150 nan 0.000 0.479 145 L N 2.893 124.152 121.223 0.060 0.000 2.312 145 L HA 0.266 4.611 4.340 0.009 0.000 0.287 145 L C -0.171 176.784 176.870 0.142 0.000 1.091 145 L CA -0.014 54.931 54.840 0.175 0.000 0.846 145 L CB 0.607 42.756 42.059 0.150 0.000 1.219 145 L HN 0.653 nan 8.230 nan 0.000 0.439 146 L N 4.124 125.474 121.223 0.213 0.000 2.283 146 L HA 0.347 4.693 4.340 0.009 0.000 0.287 146 L C 0.952 177.933 176.870 0.184 0.000 1.073 146 L CA 0.593 55.524 54.840 0.151 0.000 0.822 146 L CB 0.638 42.765 42.059 0.114 0.000 1.186 146 L HN 0.757 nan 8.230 nan 0.000 0.436 147 T N 1.398 115.978 114.554 0.043 0.000 3.337 147 T HA 0.268 4.623 4.350 0.009 0.000 0.299 147 T C 0.252 174.957 174.700 0.008 0.000 0.998 147 T CA 0.174 62.262 62.100 -0.020 0.000 0.948 147 T CB -0.566 68.169 68.868 -0.221 0.000 1.170 147 T HN 0.334 nan 8.240 nan 0.000 0.508 148 V N -0.817 119.116 119.914 0.031 0.000 3.319 148 V HA 0.591 4.716 4.120 0.009 0.000 0.303 148 V C -2.354 173.759 176.094 0.033 0.000 1.094 148 V CA -2.031 60.284 62.300 0.024 0.000 1.106 148 V CB -0.504 31.331 31.823 0.020 0.000 1.099 148 V HN 0.063 nan 8.190 nan 0.000 0.476 149 P HA 0.108 nan 4.420 nan 0.000 0.269 149 P C 0.854 178.171 177.300 0.028 0.000 1.211 149 P CA -0.150 62.967 63.100 0.028 0.000 0.781 149 P CB 0.297 32.009 31.700 0.020 0.000 0.877 150 R N 2.625 123.141 120.500 0.026 0.000 2.094 150 R HA -0.198 4.147 4.340 0.009 0.000 0.239 150 R C 1.668 177.975 176.300 0.012 0.000 1.137 150 R CA 2.082 58.193 56.100 0.019 0.000 0.943 150 R CB -0.695 29.611 30.300 0.010 0.000 0.850 150 R HN 0.621 nan 8.270 nan 0.000 0.433 151 E N -0.074 120.132 120.200 0.010 0.000 2.401 151 E HA -0.127 4.228 4.350 0.009 0.000 0.199 151 E C 0.988 177.593 176.600 0.008 0.000 1.023 151 E CA 1.333 57.737 56.400 0.007 0.000 0.859 151 E CB 0.005 29.708 29.700 0.006 0.000 0.780 151 E HN 0.415 nan 8.360 nan 0.000 0.523 152 A N 0.447 123.273 122.820 0.010 0.000 2.382 152 A HA 0.602 4.927 4.320 0.009 0.000 0.228 152 A C 2.175 179.764 177.584 0.009 0.000 1.217 152 A CA 0.530 52.573 52.037 0.009 0.000 0.923 152 A CB 0.127 19.133 19.000 0.009 0.000 0.979 152 A HN 0.292 nan 8.150 nan 0.000 0.515 153 A N 0.272 123.100 122.820 0.012 0.000 1.859 153 A HA -0.291 4.034 4.320 0.009 0.000 0.217 153 A C 2.115 179.702 177.584 0.006 0.000 1.198 153 A CA 2.343 54.388 52.037 0.015 0.000 0.629 153 A CB -0.664 18.348 19.000 0.019 0.000 0.830 153 A HN 0.494 nan 8.150 nan 0.000 0.446 154 Q N -0.000 119.801 119.800 0.002 0.000 2.077 154 Q HA -0.212 4.133 4.340 0.009 0.000 0.206 154 Q C 1.932 177.929 176.000 -0.004 0.000 0.989 154 Q CA 2.537 58.338 55.803 -0.003 0.000 0.853 154 Q CB -0.374 28.362 28.738 -0.004 0.000 0.907 154 Q HN 0.716 nan 8.270 nan 0.000 0.418 155 K N -0.577 119.822 120.400 -0.002 0.000 2.026 155 K HA -0.080 4.245 4.320 0.009 0.000 0.208 155 K C 2.075 178.671 176.600 -0.006 0.000 1.048 155 K CA 1.257 57.543 56.287 -0.002 0.000 0.929 155 K CB -0.364 32.138 32.500 0.003 0.000 0.713 155 K HN 0.296 nan 8.250 nan 0.000 0.439 156 A N 1.446 124.262 122.820 -0.006 0.000 1.933 156 A HA -0.127 4.198 4.320 0.009 0.000 0.218 156 A C 2.358 179.927 177.584 -0.023 0.000 1.175 156 A CA 1.856 53.884 52.037 -0.015 0.000 0.628 156 A CB -0.706 18.289 19.000 -0.007 0.000 0.814 156 A HN 0.346 nan 8.150 nan 0.000 0.444 157 A N -0.041 122.769 122.820 -0.015 0.000 1.933 157 A HA -0.166 4.159 4.320 0.009 0.000 0.218 157 A C 1.758 179.328 177.584 -0.023 0.000 1.175 157 A CA 1.792 53.817 52.037 -0.019 0.000 0.628 157 A CB -0.515 18.477 19.000 -0.013 0.000 0.814 157 A HN 0.460 nan 8.150 nan 0.000 0.444 158 D N 0.125 120.514 120.400 -0.018 0.000 2.144 158 D HA -0.108 4.537 4.640 0.009 0.000 0.199 158 D C 1.952 178.238 176.300 -0.023 0.000 0.984 158 D CA 0.996 54.986 54.000 -0.017 0.000 0.834 158 D CB -0.283 40.510 40.800 -0.011 0.000 0.955 158 D HN 0.461 nan 8.370 nan 0.000 0.465 159 L N 0.116 121.322 121.223 -0.028 0.000 2.056 159 L HA -0.108 4.237 4.340 0.009 0.000 0.207 159 L C 2.553 179.386 176.870 -0.062 0.000 1.078 159 L CA 0.540 55.357 54.840 -0.038 0.000 0.749 159 L CB -0.319 41.717 42.059 -0.039 0.000 0.901 159 L HN 0.024 nan 8.230 nan 0.000 0.433 160 L N -1.037 120.143 121.223 -0.072 0.000 2.046 160 L HA -0.195 4.150 4.340 0.009 0.000 0.208 160 L C 2.537 179.370 176.870 -0.062 0.000 1.077 160 L CA 0.858 55.644 54.840 -0.090 0.000 0.747 160 L CB -0.519 41.490 42.059 -0.085 0.000 0.896 160 L HN 0.011 nan 8.230 nan 0.000 0.432 161 V N 0.169 120.058 119.914 -0.042 0.000 2.252 161 V HA -0.377 3.748 4.120 0.009 0.000 0.249 161 V C 2.775 178.852 176.094 -0.027 0.000 1.056 161 V CA 2.026 64.309 62.300 -0.029 0.000 1.022 161 V CB -1.002 30.808 31.823 -0.022 0.000 0.641 161 V HN 0.525 nan 8.190 nan 0.000 0.445 162 A N -0.162 122.641 122.820 -0.028 0.000 1.948 162 A HA -0.174 4.151 4.320 0.009 0.000 0.220 162 A C 2.262 179.830 177.584 -0.028 0.000 1.177 162 A CA 2.183 54.207 52.037 -0.023 0.000 0.636 162 A CB -0.727 18.261 19.000 -0.020 0.000 0.815 162 A HN 0.671 nan 8.150 nan 0.000 0.449 163 A N -1.876 120.917 122.820 -0.044 0.000 2.206 163 A HA 0.393 4.719 4.320 0.009 0.000 0.211 163 A C 1.717 179.278 177.584 -0.038 0.000 1.158 163 A CA 1.252 53.258 52.037 -0.051 0.000 0.761 163 A CB -0.955 17.988 19.000 -0.095 0.000 0.801 163 A HN 2.013 nan 8.150 nan 0.000 0.473 164 G N -0.900 107.883 108.800 -0.028 0.000 2.165 164 G HA2 -0.173 3.793 3.960 0.009 0.000 0.226 164 G HA3 -0.173 3.793 3.960 0.009 0.000 0.226 164 G C 0.053 174.948 174.900 -0.009 0.000 1.035 164 G CA 0.083 45.175 45.100 -0.014 0.000 0.744 164 G HN 0.422 nan 8.290 nan 0.000 0.501 165 I N -0.108 120.449 120.570 -0.021 0.000 2.638 165 I HA 0.214 4.389 4.170 0.009 0.000 0.286 165 I C 1.305 177.425 176.117 0.006 0.000 1.088 165 I CA -0.274 61.018 61.300 -0.013 0.000 1.397 165 I CB 1.002 38.979 38.000 -0.039 0.000 1.414 165 I HN 0.015 nan 8.210 nan 0.000 0.566 166 K N 4.316 124.733 120.400 0.028 0.000 2.242 166 K HA 0.223 4.548 4.320 0.009 0.000 0.200 166 K C 0.516 177.116 176.600 0.000 0.000 1.050 166 K CA 0.305 56.616 56.287 0.039 0.000 0.981 166 K CB 0.346 32.911 32.500 0.108 0.000 0.795 166 K HN 0.732 nan 8.250 nan 0.000 0.477 167 G N 0.867 109.652 108.800 -0.025 0.000 2.753 167 G HA2 0.573 4.538 3.960 0.009 0.000 0.297 167 G HA3 0.573 4.538 3.960 0.009 0.000 0.297 167 G C -1.283 173.581 174.900 -0.060 0.000 1.430 167 G CA -0.629 44.433 45.100 -0.062 0.000 1.040 167 G HN -0.032 nan 8.290 nan 0.000 0.530 168 I N 1.605 122.141 120.570 -0.057 0.000 2.378 168 I HA 0.315 4.491 4.170 0.009 0.000 0.291 168 I C -0.787 175.293 176.117 -0.061 0.000 0.992 168 I CA -0.898 60.377 61.300 -0.042 0.000 1.154 168 I CB 2.149 40.131 38.000 -0.029 0.000 1.315 168 I HN 0.265 nan 8.210 nan 0.000 0.448 169 L N 7.320 128.518 121.223 -0.041 0.000 2.287 169 L HA 0.382 4.727 4.340 0.009 0.000 0.280 169 L C -0.267 176.568 176.870 -0.058 0.000 1.055 169 L CA -0.160 54.615 54.840 -0.107 0.000 0.863 169 L CB 0.239 42.251 42.059 -0.079 0.000 1.245 169 L HN 0.471 nan 8.230 nan 0.000 0.432 170 N N 3.481 122.110 118.700 -0.118 0.000 2.408 170 N HA 0.164 4.909 4.740 0.009 0.000 0.257 170 N C -0.036 175.414 175.510 -0.101 0.000 1.064 170 N CA 0.142 53.175 53.050 -0.029 0.000 0.952 170 N CB 0.391 38.857 38.487 -0.036 0.000 1.093 170 N HN 0.431 nan 8.380 nan 0.000 0.490 171 F N 1.379 121.329 119.950 0.000 0.000 2.695 171 F HA 0.419 4.951 4.527 0.007 0.000 0.303 171 F C 1.186 177.006 175.800 0.033 0.000 1.091 171 F CA -0.344 57.672 58.000 0.026 0.000 1.300 171 F CB -0.004 39.018 39.000 0.037 0.000 1.071 171 F HN 0.429 nan 8.300 nan 0.000 0.578 172 A N 1.772 124.694 122.820 0.168 0.000 2.327 172 A HA 0.447 4.773 4.320 0.009 0.000 0.283 172 A C -1.930 175.674 177.584 0.033 0.000 1.127 172 A CA -1.413 50.681 52.037 0.095 0.000 0.810 172 A CB -0.168 18.873 19.000 0.069 0.000 1.066 172 A HN -0.027 nan 8.150 nan 0.000 0.492 173 P HA 0.149 nan 4.420 nan 0.000 0.238 173 P C -0.469 176.812 177.300 -0.032 0.000 1.714 173 P CA 0.442 63.520 63.100 -0.038 0.000 0.908 173 P CB -0.878 30.782 31.700 -0.067 0.000 1.893 174 V N -3.047 116.854 119.914 -0.021 0.000 3.114 174 V HA 0.488 4.613 4.120 0.009 0.000 0.308 174 V C -0.285 175.794 176.094 -0.025 0.000 1.168 174 V CA -1.265 61.022 62.300 -0.022 0.000 1.015 174 V CB 2.199 34.015 31.823 -0.011 0.000 1.050 174 V HN -0.242 nan 8.190 nan 0.000 0.433 175 V N 3.861 123.758 119.914 -0.027 0.000 2.353 175 V HA 0.337 4.462 4.120 0.009 0.000 0.264 175 V C 0.337 176.417 176.094 -0.023 0.000 1.049 175 V CA -0.213 62.070 62.300 -0.029 0.000 0.896 175 V CB 0.506 32.311 31.823 -0.030 0.000 1.025 175 V HN 0.711 nan 8.190 nan 0.000 0.475 176 L N 4.087 125.296 121.223 -0.023 0.000 2.439 176 L HA 0.348 4.693 4.340 0.009 0.000 0.269 176 L C 0.595 177.453 176.870 -0.020 0.000 1.179 176 L CA 0.161 54.990 54.840 -0.019 0.000 0.828 176 L CB 0.492 42.539 42.059 -0.019 0.000 1.106 176 L HN 0.625 nan 8.230 nan 0.000 0.467 177 E N 2.547 122.736 120.200 -0.017 0.000 2.092 177 E HA 0.482 4.837 4.350 0.009 0.000 0.271 177 E C -1.271 175.320 176.600 -0.016 0.000 0.919 177 E CA -0.556 55.834 56.400 -0.016 0.000 0.760 177 E CB 1.304 30.996 29.700 -0.014 0.000 1.106 177 E HN 0.407 nan 8.360 nan 0.000 0.408 178 V N 1.851 121.755 119.914 -0.017 0.000 3.007 178 V HA 0.676 4.801 4.120 0.009 0.000 0.311 178 V C -2.468 173.617 176.094 -0.014 0.000 1.120 178 V CA -2.139 60.151 62.300 -0.016 0.000 0.980 178 V CB 1.295 33.107 31.823 -0.019 0.000 1.033 178 V HN 0.584 nan 8.190 nan 0.000 0.429 179 P HA 0.111 nan 4.420 nan 0.000 0.267 179 P C 0.679 177.973 177.300 -0.009 0.000 1.200 179 P CA -0.155 62.939 63.100 -0.009 0.000 0.772 179 P CB 0.840 32.536 31.700 -0.007 0.000 0.855 180 K N 2.603 122.998 120.400 -0.007 0.000 2.152 180 K HA -0.176 4.149 4.320 0.009 0.000 0.206 180 K C 1.022 177.620 176.600 -0.004 0.000 1.048 180 K CA 1.452 57.735 56.287 -0.007 0.000 0.933 180 K CB -0.160 32.337 32.500 -0.005 0.000 0.721 180 K HN 0.416 nan 8.250 nan 0.000 0.447 181 E N 1.256 121.455 120.200 -0.001 0.000 2.516 181 E HA -0.002 4.353 4.350 0.009 0.000 0.199 181 E C 0.037 176.639 176.600 0.003 0.000 1.069 181 E CA 0.115 56.518 56.400 0.004 0.000 0.876 181 E CB -0.130 29.575 29.700 0.007 0.000 0.843 181 E HN 0.135 nan 8.360 nan 0.000 0.530 182 V N 1.489 121.401 119.914 -0.005 0.000 2.417 182 V HA 0.530 4.655 4.120 0.009 0.000 0.291 182 V C 0.242 176.325 176.094 -0.018 0.000 1.024 182 V CA -0.850 61.444 62.300 -0.010 0.000 0.861 182 V CB 1.421 33.236 31.823 -0.014 0.000 0.985 182 V HN 0.290 nan 8.190 nan 0.000 0.436 183 A N 4.877 127.682 122.820 -0.025 0.000 2.322 183 A HA 0.807 5.132 4.320 0.009 0.000 0.269 183 A C -0.507 177.046 177.584 -0.052 0.000 1.094 183 A CA -0.345 51.669 52.037 -0.039 0.000 0.807 183 A CB 0.970 19.941 19.000 -0.048 0.000 1.047 183 A HN 0.734 nan 8.150 nan 0.000 0.487 184 V N 2.140 122.020 119.914 -0.057 0.000 2.686 184 V HA 0.491 4.617 4.120 0.009 0.000 0.306 184 V C -0.855 175.189 176.094 -0.083 0.000 1.065 184 V CA -0.657 61.603 62.300 -0.066 0.000 0.894 184 V CB 1.925 33.716 31.823 -0.053 0.000 1.004 184 V HN 0.948 nan 8.190 nan 0.000 0.424 185 E N 2.993 123.127 120.200 -0.109 0.000 2.256 185 E HA 0.490 4.845 4.350 0.009 0.000 0.268 185 E C -1.313 175.183 176.600 -0.173 0.000 0.877 185 E CA -0.658 55.661 56.400 -0.134 0.000 0.757 185 E CB 2.453 32.061 29.700 -0.154 0.000 1.183 185 E HN 0.636 nan 8.360 nan 0.000 0.418 186 N N 0.949 119.549 118.700 -0.166 0.000 2.405 186 N HA 0.386 5.131 4.740 0.009 0.000 0.299 186 N C -0.798 174.564 175.510 -0.246 0.000 1.075 186 N CA -0.475 52.459 53.050 -0.194 0.000 0.884 186 N CB 2.270 40.682 38.487 -0.124 0.000 1.194 186 N HN 0.068 nan 8.380 nan 0.000 0.491 187 V N 1.725 121.430 119.914 -0.348 0.000 2.325 187 V HA 0.143 4.268 4.120 0.009 0.000 0.280 187 V C -0.644 175.371 176.094 -0.131 0.000 1.016 187 V CA -0.626 61.485 62.300 -0.315 0.000 0.818 187 V CB 1.186 32.644 31.823 -0.609 0.000 1.019 187 V HN 0.529 nan 8.190 nan 0.000 0.434 188 D N 3.801 124.168 120.400 -0.055 0.000 2.462 188 D HA 0.251 4.896 4.640 0.009 0.000 0.249 188 D C 0.709 177.009 176.300 0.000 0.000 1.117 188 D CA -0.607 53.376 54.000 -0.028 0.000 0.900 188 D CB 1.074 41.828 40.800 -0.076 0.000 1.039 188 D HN 0.393 nan 8.370 nan 0.000 0.516 189 F N 2.667 122.618 119.950 0.002 0.000 2.293 189 F HA 0.090 4.622 4.527 0.010 0.000 0.297 189 F C 1.340 177.146 175.800 0.010 0.000 1.089 189 F CA 0.372 58.377 58.000 0.008 0.000 1.377 189 F CB -0.391 38.622 39.000 0.022 0.000 1.051 189 F HN 0.222 nan 8.300 nan 0.000 0.511 190 L N 0.890 121.451 121.223 -1.104 0.000 2.083 190 L HA -0.143 4.202 4.340 0.009 0.000 0.209 190 L C 2.984 179.672 176.870 -0.303 0.000 1.083 190 L CA 1.196 55.578 54.840 -0.764 0.000 0.752 190 L CB -1.062 40.605 42.059 -0.653 0.000 0.899 190 L HN 0.388 nan 8.230 nan 0.000 0.433 191 A N 0.200 122.888 122.820 -0.221 0.000 1.902 191 A HA -0.134 4.191 4.320 0.009 0.000 0.217 191 A C 2.385 179.935 177.584 -0.056 0.000 1.181 191 A CA 1.718 53.687 52.037 -0.114 0.000 0.623 191 A CB -1.185 17.761 19.000 -0.091 0.000 0.818 191 A HN 0.448 nan 8.150 nan 0.000 0.443 192 G N -0.399 108.385 108.800 -0.028 0.000 2.422 192 G HA2 -0.161 3.804 3.960 0.009 0.000 0.218 192 G HA3 -0.161 3.804 3.960 0.009 0.000 0.218 192 G C 1.571 176.495 174.900 0.039 0.000 1.146 192 G CA 0.921 46.037 45.100 0.027 0.000 0.769 192 G HN 0.409 nan 8.290 nan 0.000 0.547 193 L N 0.464 121.702 121.223 0.025 0.000 1.989 193 L HA -0.120 4.225 4.340 0.009 0.000 0.211 193 L C 3.148 180.034 176.870 0.027 0.000 1.071 193 L CA 1.868 56.730 54.840 0.037 0.000 0.749 193 L CB -0.595 41.473 42.059 0.015 0.000 0.890 193 L HN 0.224 nan 8.230 nan 0.000 0.431 194 T N -1.299 113.252 114.554 -0.006 0.000 2.962 194 T HA -0.142 4.213 4.350 0.009 0.000 0.270 194 T C 1.942 176.673 174.700 0.052 0.000 1.088 194 T CA 0.806 62.912 62.100 0.010 0.000 1.127 194 T CB -0.118 68.734 68.868 -0.027 0.000 0.883 194 T HN 0.265 nan 8.240 nan 0.000 0.493 195 R N 0.288 120.818 120.500 0.051 0.000 2.073 195 R HA 0.150 4.495 4.340 0.009 0.000 0.229 195 R C 2.352 178.747 176.300 0.159 0.000 1.120 195 R CA 0.793 56.952 56.100 0.098 0.000 0.967 195 R CB -0.353 29.995 30.300 0.079 0.000 0.862 195 R HN 0.344 nan 8.270 nan 0.000 0.436 196 L N 0.015 121.307 121.223 0.115 0.000 2.046 196 L HA -0.199 4.146 4.340 0.009 0.000 0.208 196 L C 2.635 179.567 176.870 0.105 0.000 1.077 196 L CA 1.260 56.167 54.840 0.112 0.000 0.747 196 L CB -0.472 41.636 42.059 0.082 0.000 0.896 196 L HN 0.254 nan 8.230 nan 0.000 0.432 197 S N -0.068 115.686 115.700 0.090 0.000 2.365 197 S HA -0.283 4.192 4.470 0.009 0.000 0.225 197 S C 2.014 176.656 174.600 0.070 0.000 1.039 197 S CA 1.620 59.859 58.200 0.066 0.000 1.033 197 S CB -0.431 62.803 63.200 0.057 0.000 0.887 197 S HN 0.395 nan 8.310 nan 0.000 0.447 198 F N 2.341 122.279 119.950 -0.021 0.000 2.075 198 F HA 0.020 4.552 4.527 0.008 0.000 0.297 198 F C 2.451 178.245 175.800 -0.009 0.000 1.113 198 F CA 1.423 59.385 58.000 -0.063 0.000 1.218 198 F CB -1.063 37.858 39.000 -0.132 0.000 0.984 198 F HN 0.290 nan 8.300 nan 0.000 0.472 199 A N 0.695 123.638 122.820 0.205 0.000 1.917 199 A HA -0.215 4.111 4.320 0.009 0.000 0.219 199 A C 2.138 179.758 177.584 0.060 0.000 1.182 199 A CA 2.002 54.176 52.037 0.227 0.000 0.633 199 A CB -1.103 18.065 19.000 0.281 0.000 0.819 199 A HN 0.421 nan 8.150 nan 0.000 0.448 200 I N -0.262 120.320 120.570 0.020 0.000 2.361 200 I HA -0.183 3.992 4.170 0.009 0.000 0.251 200 I C 2.151 178.228 176.117 -0.068 0.000 1.133 200 I CA 1.159 62.453 61.300 -0.009 0.000 1.413 200 I CB -1.259 36.738 38.000 -0.004 0.000 1.073 200 I HN 0.299 nan 8.210 nan 0.000 0.424 201 L N -0.077 121.050 121.223 -0.160 0.000 2.509 201 L HA 0.062 4.407 4.340 0.009 0.000 0.222 201 L C 0.413 177.126 176.870 -0.261 0.000 1.123 201 L CA 0.433 55.151 54.840 -0.204 0.000 0.856 201 L CB -0.289 41.625 42.059 -0.242 0.000 0.985 201 L HN 0.214 nan 8.230 nan 0.000 0.456 202 N N 0.776 119.290 118.700 -0.310 0.000 2.886 202 N HA 0.160 4.905 4.740 0.009 0.000 0.285 202 N C -1.938 173.614 175.510 0.070 0.000 1.706 202 N CA -0.813 52.115 53.050 -0.203 0.000 0.904 202 N CB 1.111 39.282 38.487 -0.526 0.000 1.224 202 N HN 0.036 nan 8.380 nan 0.000 0.488 203 P HA -0.149 nan 4.420 nan 0.000 0.217 203 P C 1.304 178.651 177.300 0.077 0.000 1.150 203 P CA 1.074 64.211 63.100 0.062 0.000 0.832 203 P CB 0.706 32.420 31.700 0.023 0.000 0.787 204 K N -1.162 119.287 120.400 0.083 0.000 2.155 204 K HA -0.129 4.196 4.320 0.009 0.000 0.203 204 K C 2.035 178.707 176.600 0.120 0.000 1.052 204 K CA 0.926 57.259 56.287 0.077 0.000 0.948 204 K CB -0.516 32.025 32.500 0.068 0.000 0.728 204 K HN 0.051 nan 8.250 nan 0.000 0.448 205 W N 1.928 123.224 121.300 -0.006 0.000 2.465 205 W HA -0.060 4.605 4.660 0.009 0.000 0.268 205 W C -0.310 176.232 176.519 0.038 0.000 1.242 205 W CA 1.108 58.471 57.345 0.030 0.000 1.248 205 W CB 0.318 29.811 29.460 0.056 0.000 1.118 205 W HN 0.005 nan 8.180 nan 0.000 0.587 206 R N 0.000 120.572 120.500 0.121 0.000 2.786 206 R HA 0.000 4.345 4.340 0.009 0.000 0.208 206 R CA 0.000 56.099 56.100 -0.002 0.000 0.921 206 R CB 0.000 30.215 30.300 -0.142 0.000 0.687 206 R HN 0.000 nan 8.270 nan 0.000 0.535