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 1dj0_1_B DATA FIRST_RESID 7 DATA SEQUENCE PPVYKIALGI EYDGSKYYGW QRQNEVRSVQ EKLEKALSQV ANEPITVFCA DATA SEQUENCE GRTDAGVHGT GQVVHFETTA LRKDAAWTLG VNANLPGDIA VRWVKTVPDD DATA SEQUENCE FHARFSATAR RYRYIIYNHR LRPAVLSKGV THFYEPLDAE RMHRAAQCLL DATA SEQUENCE GENDFTSFRA VQCQSRTPWR NVMHINVTRH GPYVVVDIKA NAFVHHMVRN DATA SEQUENCE IVGSLMEVGA HNQPESWIAE LLAAKDRTLA AATAKAEGLY LVAVDYPDRY DATA SEQUENCE DLPKPPMGPL FLAD 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 7 P HA 0.000 nan 4.420 nan 0.000 0.216 7 P C 0.000 177.270 177.300 -0.049 0.000 1.155 7 P CA 0.000 63.099 63.100 -0.001 0.000 0.800 7 P CB 0.000 31.722 31.700 0.037 0.000 0.726 8 P HA 0.413 nan 4.420 nan 0.000 0.274 8 P C -0.529 176.559 177.300 -0.353 0.000 1.231 8 P CA -0.318 62.616 63.100 -0.275 0.000 0.790 8 P CB 0.759 32.202 31.700 -0.428 0.000 0.951 9 V N -0.060 119.673 119.914 -0.303 0.000 2.347 9 V HA 0.400 4.520 4.120 0.000 0.000 0.280 9 V C -0.662 175.276 176.094 -0.260 0.000 1.021 9 V CA -0.979 61.219 62.300 -0.170 0.000 0.847 9 V CB 0.087 31.880 31.823 -0.049 0.000 0.990 9 V HN 0.330 nan 8.190 nan 0.000 0.444 10 Y N 2.895 123.196 120.300 0.002 0.000 2.310 10 Y HA 0.578 5.129 4.550 0.000 0.000 0.326 10 Y C 0.554 176.368 175.900 -0.143 0.000 1.151 10 Y CA -0.380 57.688 58.100 -0.052 0.000 1.195 10 Y CB 1.488 39.927 38.460 -0.035 0.000 1.210 10 Y HN 0.674 nan 8.280 nan 0.000 0.483 11 K N 4.071 124.450 120.400 -0.036 0.000 2.274 11 K HA 0.643 4.963 4.320 0.000 0.000 0.262 11 K C -1.601 174.820 176.600 -0.298 0.000 0.961 11 K CA -0.305 55.882 56.287 -0.167 0.000 0.833 11 K CB 0.675 33.108 32.500 -0.111 0.000 1.102 11 K HN 0.710 nan 8.250 nan 0.000 0.436 12 I N 3.072 123.285 120.570 -0.596 0.000 2.545 12 I HA 0.431 4.601 4.170 0.000 0.000 0.292 12 I C -0.504 175.327 176.117 -0.477 0.000 1.040 12 I CA -1.024 59.870 61.300 -0.676 0.000 1.068 12 I CB 2.119 39.419 38.000 -1.168 0.000 1.251 12 I HN 0.677 nan 8.210 nan 0.000 0.424 13 A N 7.268 129.929 122.820 -0.264 0.000 2.324 13 A HA 0.933 5.253 4.320 0.000 0.000 0.330 13 A C -0.918 176.641 177.584 -0.042 0.000 1.165 13 A CA -0.458 51.518 52.037 -0.102 0.000 0.813 13 A CB 0.994 19.863 19.000 -0.218 0.000 1.197 13 A HN 0.677 nan 8.150 nan 0.000 0.484 14 L N 1.435 122.548 121.223 -0.184 0.000 2.401 14 L HA 0.633 4.973 4.340 0.000 0.000 0.266 14 L C 0.538 176.770 176.870 -1.062 0.000 0.991 14 L CA -0.863 53.669 54.840 -0.513 0.000 0.818 14 L CB 2.438 44.387 42.059 -0.183 0.000 1.321 14 L HN 0.828 nan 8.230 nan 0.000 0.413 15 G N 3.295 110.905 108.800 -1.983 0.000 2.325 15 G HA2 0.597 4.557 3.960 0.000 0.000 0.298 15 G HA3 0.597 4.557 3.960 0.000 0.000 0.298 15 G C -0.563 173.995 174.900 -0.570 0.000 1.134 15 G CA -0.254 43.997 45.100 -1.415 0.000 0.876 15 G HN 0.243 nan 8.290 nan 0.000 0.452 16 I N 1.281 121.712 120.570 -0.231 0.000 2.474 16 I HA 0.445 4.615 4.170 0.000 0.000 0.294 16 I C -0.084 176.081 176.117 0.079 0.000 1.005 16 I CA -0.914 60.382 61.300 -0.007 0.000 1.113 16 I CB 1.935 40.031 38.000 0.161 0.000 1.289 16 I HN 0.577 nan 8.210 nan 0.000 0.436 17 E N 5.965 126.231 120.200 0.111 0.000 2.227 17 E HA 0.647 4.997 4.350 0.000 0.000 0.268 17 E C -1.969 174.765 176.600 0.224 0.000 0.907 17 E CA -0.462 55.982 56.400 0.074 0.000 0.786 17 E CB 2.331 32.051 29.700 0.034 0.000 1.191 17 E HN 0.477 nan 8.360 nan 0.000 0.411 18 Y N 0.265 120.624 120.300 0.097 0.000 2.521 18 Y HA 0.330 4.880 4.550 0.000 0.000 0.332 18 Y C -1.316 174.686 175.900 0.169 0.000 1.121 18 Y CA -1.513 56.652 58.100 0.110 0.000 1.037 18 Y CB 0.824 39.331 38.460 0.080 0.000 1.330 18 Y HN 0.308 nan 8.280 nan 0.000 0.452 19 D N 1.738 122.335 120.400 0.328 0.000 2.336 19 D HA 0.278 4.918 4.640 0.000 0.000 0.249 19 D C 0.821 177.435 176.300 0.523 0.000 1.213 19 D CA 0.211 54.424 54.000 0.355 0.000 0.870 19 D CB 1.560 42.477 40.800 0.195 0.000 1.076 19 D HN 0.963 nan 8.370 nan 0.000 0.483 20 G N 2.206 111.346 108.800 0.567 0.000 3.088 20 G HA2 -0.099 3.862 3.960 0.000 0.000 0.212 20 G HA3 -0.099 3.862 3.960 0.000 0.000 0.212 20 G C 1.336 176.324 174.900 0.147 0.000 1.173 20 G CA 0.470 45.767 45.100 0.329 0.000 0.779 20 G HN 0.512 nan 8.290 nan 0.000 0.540 21 S N 0.484 116.284 115.700 0.166 0.000 2.423 21 S HA 0.003 4.473 4.470 0.000 0.000 0.231 21 S C 1.753 176.291 174.600 -0.104 0.000 1.014 21 S CA 0.707 58.924 58.200 0.029 0.000 0.965 21 S CB -0.049 63.202 63.200 0.084 0.000 0.785 21 S HN 0.345 nan 8.310 nan 0.000 0.495 22 K N 0.070 120.366 120.400 -0.173 0.000 2.387 22 K HA 0.277 4.597 4.320 0.000 0.000 0.198 22 K C -0.904 175.321 176.600 -0.625 0.000 1.022 22 K CA -0.097 55.948 56.287 -0.404 0.000 1.128 22 K CB 0.216 32.440 32.500 -0.459 0.000 0.853 22 K HN 0.423 nan 8.250 nan 0.000 0.523 23 Y N -1.132 119.109 120.300 -0.098 0.000 2.598 23 Y HA 0.246 4.796 4.550 0.000 0.000 0.340 23 Y C -0.100 175.700 175.900 -0.167 0.000 1.038 23 Y CA -1.153 56.911 58.100 -0.059 0.000 1.100 23 Y CB 0.850 39.273 38.460 -0.062 0.000 1.281 23 Y HN -0.105 nan 8.280 nan 0.000 0.488 24 Y N 1.184 121.557 120.300 0.121 0.000 2.813 24 Y HA 0.490 5.040 4.550 0.001 0.000 0.378 24 Y C 0.746 176.683 175.900 0.062 0.000 1.023 24 Y CA -0.039 58.100 58.100 0.064 0.000 1.567 24 Y CB 0.344 38.824 38.460 0.033 0.000 1.492 24 Y HN 0.802 nan 8.280 nan 0.000 0.533 25 G N -0.351 108.537 108.800 0.147 0.000 2.655 25 G HA2 -0.262 3.698 3.960 0.000 0.000 0.680 25 G HA3 -0.262 3.698 3.960 0.000 0.000 0.680 25 G C 0.397 175.333 174.900 0.059 0.000 1.302 25 G CA -0.277 44.903 45.100 0.132 0.000 0.872 25 G HN 0.472 nan 8.290 nan 0.000 0.540 26 W N 0.748 122.006 121.300 -0.070 0.000 2.408 26 W HA 0.081 4.741 4.660 0.000 0.000 0.311 26 W C 1.335 177.772 176.519 -0.138 0.000 1.190 26 W CA 1.652 58.889 57.345 -0.180 0.000 1.321 26 W CB -0.018 29.370 29.460 -0.121 0.000 1.143 26 W HN 0.815 nan 8.180 nan 0.000 0.501 27 Q N 2.226 122.069 119.800 0.072 0.000 2.311 27 Q HA -0.014 4.326 4.340 0.000 0.000 0.272 27 Q C 0.126 176.051 176.000 -0.125 0.000 1.012 27 Q CA -0.131 55.674 55.803 0.002 0.000 0.891 27 Q CB 0.656 29.474 28.738 0.132 0.000 1.201 27 Q HN 0.095 nan 8.270 nan 0.000 0.391 28 R N 2.623 123.011 120.500 -0.187 0.000 2.490 28 R HA 0.210 4.550 4.340 0.000 0.000 0.280 28 R C -1.231 175.015 176.300 -0.089 0.000 1.077 28 R CA 0.016 56.014 56.100 -0.169 0.000 1.065 28 R CB 0.841 31.014 30.300 -0.212 0.000 1.003 28 R HN 0.649 nan 8.270 nan 0.000 0.470 29 Q N 1.392 121.146 119.800 -0.076 0.000 2.738 29 Q HA 0.256 4.596 4.340 0.000 0.000 0.301 29 Q C -1.063 174.904 176.000 -0.056 0.000 0.901 29 Q CA -0.781 54.991 55.803 -0.052 0.000 0.756 29 Q CB 0.412 29.131 28.738 -0.032 0.000 1.463 29 Q HN 0.692 nan 8.270 nan 0.000 0.432 30 N N -0.547 118.125 118.700 -0.047 0.000 2.449 30 N HA 0.017 4.757 4.740 0.000 0.000 0.191 30 N C -0.040 175.436 175.510 -0.057 0.000 1.161 30 N CA 0.370 53.390 53.050 -0.049 0.000 0.863 30 N CB 0.324 38.787 38.487 -0.039 0.000 0.980 30 N HN 0.461 nan 8.380 nan 0.000 0.458 31 E N -0.212 119.948 120.200 -0.066 0.000 2.132 31 E HA 0.130 4.480 4.350 0.000 0.000 0.193 31 E C 0.119 176.640 176.600 -0.131 0.000 0.951 31 E CA 0.543 56.890 56.400 -0.089 0.000 0.843 31 E CB 0.588 30.237 29.700 -0.085 0.000 0.807 31 E HN -0.046 nan 8.360 nan 0.000 0.467 32 V N 0.301 120.133 119.914 -0.136 0.000 3.040 32 V HA 0.373 4.494 4.120 0.000 0.000 0.312 32 V C -0.113 175.946 176.094 -0.058 0.000 1.115 32 V CA -1.226 60.961 62.300 -0.189 0.000 0.998 32 V CB 2.094 33.649 31.823 -0.446 0.000 1.042 32 V HN -0.002 nan 8.190 nan 0.000 0.433 33 R N 1.644 122.152 120.500 0.014 0.000 2.538 33 R HA 0.321 4.662 4.340 0.000 0.000 0.282 33 R C 0.087 176.507 176.300 0.200 0.000 1.009 33 R CA 0.445 56.612 56.100 0.112 0.000 1.063 33 R CB 0.523 30.918 30.300 0.158 0.000 0.945 33 R HN 1.048 nan 8.270 nan 0.000 0.414 34 S N 1.027 116.769 115.700 0.071 0.000 2.632 34 S HA 0.243 4.713 4.470 0.000 0.000 0.289 34 S C 0.932 175.270 174.600 -0.437 0.000 1.115 34 S CA -1.118 57.023 58.200 -0.098 0.000 0.889 34 S CB 1.847 64.914 63.200 -0.222 0.000 1.116 34 S HN 0.243 nan 8.310 nan 0.000 0.486 35 V N 1.507 120.954 119.914 -0.778 0.000 2.307 35 V HA -0.180 3.940 4.120 0.000 0.000 0.245 35 V C 2.928 178.314 176.094 -1.180 0.000 1.045 35 V CA 2.291 63.881 62.300 -1.183 0.000 1.024 35 V CB -1.154 29.901 31.823 -1.279 0.000 0.651 35 V HN 1.020 nan 8.190 nan 0.000 0.449 36 Q N 0.213 119.141 119.800 -1.453 0.000 2.096 36 Q HA -0.315 4.026 4.340 0.000 0.000 0.204 36 Q C 2.322 177.941 176.000 -0.635 0.000 0.982 36 Q CA 2.398 57.463 55.803 -1.229 0.000 0.850 36 Q CB -0.174 27.915 28.738 -1.082 0.000 0.901 36 Q HN 0.783 nan 8.270 nan 0.000 0.422 37 E N -0.241 119.670 120.200 -0.481 0.000 2.085 37 E HA -0.220 4.131 4.350 0.000 0.000 0.194 37 E C 1.837 178.280 176.600 -0.262 0.000 0.994 37 E CA 1.227 57.449 56.400 -0.298 0.000 0.801 37 E CB 0.163 29.742 29.700 -0.203 0.000 0.743 37 E HN 0.167 nan 8.360 nan 0.000 0.453 38 K N 0.417 120.640 120.400 -0.295 0.000 2.057 38 K HA -0.146 4.175 4.320 0.000 0.000 0.206 38 K C 2.224 178.687 176.600 -0.230 0.000 1.050 38 K CA 0.642 56.799 56.287 -0.217 0.000 0.935 38 K CB -0.607 31.770 32.500 -0.206 0.000 0.715 38 K HN 0.214 nan 8.250 nan 0.000 0.439 39 L N 2.172 123.200 121.223 -0.326 0.000 2.046 39 L HA -0.144 4.196 4.340 0.000 0.000 0.208 39 L C 1.930 178.660 176.870 -0.233 0.000 1.077 39 L CA 1.784 56.466 54.840 -0.263 0.000 0.747 39 L CB -0.383 41.499 42.059 -0.295 0.000 0.896 39 L HN 0.183 nan 8.230 nan 0.000 0.432 40 E N -0.704 119.343 120.200 -0.255 0.000 2.110 40 E HA -0.238 4.113 4.350 0.000 0.000 0.193 40 E C 2.131 178.636 176.600 -0.159 0.000 0.988 40 E CA 1.186 57.457 56.400 -0.215 0.000 0.804 40 E CB -0.050 29.524 29.700 -0.211 0.000 0.745 40 E HN 0.500 nan 8.360 nan 0.000 0.458 41 K N 0.451 120.766 120.400 -0.142 0.000 2.057 41 K HA -0.087 4.233 4.320 0.000 0.000 0.206 41 K C 2.148 178.699 176.600 -0.082 0.000 1.050 41 K CA 1.049 57.278 56.287 -0.097 0.000 0.935 41 K CB -0.069 32.379 32.500 -0.086 0.000 0.715 41 K HN 0.031 nan 8.250 nan 0.000 0.439 42 A N 1.179 123.943 122.820 -0.093 0.000 1.898 42 A HA -0.108 4.213 4.320 0.000 0.000 0.216 42 A C 2.080 179.633 177.584 -0.050 0.000 1.181 42 A CA 1.160 53.158 52.037 -0.064 0.000 0.620 42 A CB -0.555 18.409 19.000 -0.061 0.000 0.819 42 A HN 0.151 nan 8.150 nan 0.000 0.442 43 L N -0.349 120.816 121.223 -0.096 0.000 2.093 43 L HA -0.149 4.191 4.340 0.000 0.000 0.208 43 L C 2.781 179.644 176.870 -0.012 0.000 1.085 43 L CA 1.389 56.178 54.840 -0.085 0.000 0.755 43 L CB -0.317 41.518 42.059 -0.374 0.000 0.904 43 L HN 0.316 nan 8.230 nan 0.000 0.435 44 S N -0.803 114.866 115.700 -0.050 0.000 2.402 44 S HA -0.242 4.228 4.470 0.000 0.000 0.229 44 S C 1.848 176.452 174.600 0.006 0.000 1.021 44 S CA 1.143 59.338 58.200 -0.009 0.000 0.974 44 S CB -0.164 63.017 63.200 -0.030 0.000 0.800 44 S HN 0.356 nan 8.310 nan 0.000 0.484 45 Q N 1.343 121.135 119.800 -0.014 0.000 2.084 45 Q HA -0.048 4.293 4.340 0.000 0.000 0.202 45 Q C 1.971 177.957 176.000 -0.023 0.000 0.978 45 Q CA 1.531 57.323 55.803 -0.018 0.000 0.844 45 Q CB -0.486 28.236 28.738 -0.027 0.000 0.898 45 Q HN 0.348 nan 8.270 nan 0.000 0.426 46 V N 0.356 120.255 119.914 -0.025 0.000 2.358 46 V HA -0.179 3.941 4.120 0.000 0.000 0.246 46 V C 2.123 178.161 176.094 -0.093 0.000 1.047 46 V CA 1.731 63.973 62.300 -0.096 0.000 1.035 46 V CB -0.923 30.812 31.823 -0.147 0.000 0.658 46 V HN 0.503 nan 8.190 nan 0.000 0.452 47 A N -0.619 122.240 122.820 0.064 0.000 2.123 47 A HA -0.022 4.298 4.320 0.000 0.000 0.214 47 A C 1.327 178.971 177.584 0.100 0.000 1.152 47 A CA 0.928 53.066 52.037 0.168 0.000 0.728 47 A CB -0.503 18.708 19.000 0.353 0.000 0.814 47 A HN 0.640 nan 8.150 nan 0.000 0.464 48 N N -0.397 118.334 118.700 0.052 0.000 2.747 48 N HA -0.169 4.571 4.740 0.000 0.000 0.249 48 N C -0.302 175.241 175.510 0.056 0.000 1.107 48 N CA 1.404 54.477 53.050 0.038 0.000 0.707 48 N CB -1.246 37.256 38.487 0.025 0.000 1.054 48 N HN 0.889 nan 8.380 nan 0.000 0.555 49 E N -2.866 117.374 120.200 0.067 0.000 2.416 49 E HA 0.491 4.841 4.350 0.000 0.000 0.280 49 E C -3.233 173.401 176.600 0.057 0.000 1.055 49 E CA -1.934 54.507 56.400 0.068 0.000 0.825 49 E CB 0.896 30.654 29.700 0.097 0.000 1.312 49 E HN -0.070 nan 8.360 nan 0.000 0.452 50 P HA 0.166 nan 4.420 nan 0.000 0.266 50 P C -0.698 176.621 177.300 0.031 0.000 1.215 50 P CA 0.029 63.142 63.100 0.022 0.000 0.763 50 P CB 0.213 31.925 31.700 0.019 0.000 0.806 51 I N 3.119 123.684 120.570 -0.008 0.000 2.441 51 I HA 0.310 4.480 4.170 0.000 0.000 0.295 51 I C 0.427 176.506 176.117 -0.063 0.000 0.994 51 I CA -0.214 61.077 61.300 -0.015 0.000 1.144 51 I CB 1.802 39.725 38.000 -0.128 0.000 1.314 51 I HN 0.168 nan 8.210 nan 0.000 0.445 52 T N 5.545 120.087 114.554 -0.020 0.000 2.807 52 T HA 0.546 4.896 4.350 0.000 0.000 0.279 52 T C -0.082 174.521 174.700 -0.161 0.000 0.993 52 T CA -0.495 61.527 62.100 -0.129 0.000 0.970 52 T CB 1.940 70.730 68.868 -0.130 0.000 0.950 52 T HN 0.447 nan 8.240 nan 0.000 0.441 53 V N 0.872 120.616 119.914 -0.284 0.000 2.732 53 V HA 0.869 4.989 4.120 0.000 0.000 0.310 53 V C -1.253 174.532 176.094 -0.515 0.000 1.053 53 V CA -0.969 61.208 62.300 -0.205 0.000 0.957 53 V CB 1.126 32.933 31.823 -0.027 0.000 1.018 53 V HN 0.703 nan 8.190 nan 0.000 0.452 54 F N 2.710 122.545 119.950 -0.193 0.000 2.518 54 F HA 0.715 5.242 4.527 0.000 0.000 0.323 54 F C 0.484 176.197 175.800 -0.145 0.000 1.129 54 F CA -0.579 57.292 58.000 -0.213 0.000 0.920 54 F CB 1.568 40.240 39.000 -0.547 0.000 1.160 54 F HN 0.988 nan 8.300 nan 0.000 0.440 55 C N 0.786 120.106 119.300 0.035 0.000 2.397 55 C HA 0.876 5.336 4.460 0.000 0.000 0.343 55 C C 1.367 176.288 174.990 -0.115 0.000 1.188 55 C CA -0.199 58.713 59.018 -0.177 0.000 1.992 55 C CB 0.873 28.165 27.740 -0.747 0.000 2.358 55 C HN 1.051 nan 8.230 nan 0.000 0.518 56 A N 2.134 124.893 122.820 -0.103 0.000 1.877 56 A HA 0.428 4.749 4.320 0.000 0.000 0.216 56 A C 1.254 178.779 177.584 -0.099 0.000 1.186 56 A CA 1.522 53.540 52.037 -0.031 0.000 0.620 56 A CB -0.874 18.157 19.000 0.051 0.000 0.822 56 A HN 1.978 nan 8.150 nan 0.000 0.443 57 G N -0.681 108.017 108.800 -0.170 0.000 2.704 57 G HA2 0.471 4.431 3.960 0.000 0.000 0.280 57 G HA3 0.471 4.431 3.960 0.000 0.000 0.280 57 G C -0.546 174.260 174.900 -0.157 0.000 1.499 57 G CA -0.622 44.421 45.100 -0.096 0.000 1.146 57 G HN 0.476 nan 8.290 nan 0.000 0.558 58 R N 1.647 122.090 120.500 -0.096 0.000 2.570 58 R HA 0.345 4.686 4.340 0.000 0.000 0.277 58 R C 0.043 176.398 176.300 0.093 0.000 1.039 58 R CA 0.320 56.406 56.100 -0.022 0.000 1.065 58 R CB 0.368 30.724 30.300 0.093 0.000 0.964 58 R HN 0.490 nan 8.270 nan 0.000 0.428 59 T N 0.915 115.578 114.554 0.182 0.000 2.859 59 T HA 0.268 4.618 4.350 0.000 0.000 0.281 59 T C -0.242 174.577 174.700 0.199 0.000 1.005 59 T CA -1.122 61.099 62.100 0.203 0.000 1.025 59 T CB 1.752 70.784 68.868 0.274 0.000 0.977 59 T HN 0.488 nan 8.240 nan 0.000 0.458 60 D N 1.259 121.746 120.400 0.145 0.000 2.384 60 D HA 0.423 5.064 4.640 0.000 0.000 0.244 60 D C 0.637 176.995 176.300 0.096 0.000 1.251 60 D CA -0.279 53.808 54.000 0.146 0.000 0.961 60 D CB 0.483 41.383 40.800 0.168 0.000 1.116 60 D HN 0.926 nan 8.370 nan 0.000 0.484 61 A N -0.511 122.361 122.820 0.087 0.000 2.546 61 A HA 0.421 4.742 4.320 0.000 0.000 0.243 61 A C 1.356 178.901 177.584 -0.066 0.000 1.063 61 A CA 0.762 52.807 52.037 0.013 0.000 0.757 61 A CB -0.374 18.632 19.000 0.010 0.000 0.991 61 A HN 0.772 nan 8.150 nan 0.000 0.503 62 G N 1.197 109.926 108.800 -0.119 0.000 2.241 62 G HA2 -0.200 3.760 3.960 0.000 0.000 0.244 62 G HA3 -0.200 3.760 3.960 0.000 0.000 0.244 62 G C 0.338 174.976 174.900 -0.436 0.000 0.998 62 G CA 0.129 45.104 45.100 -0.209 0.000 0.621 62 G HN 1.417 nan 8.290 nan 0.000 0.519 63 V N 1.744 121.467 119.914 -0.318 0.000 2.775 63 V HA 0.567 4.687 4.120 0.000 0.000 0.299 63 V C 0.727 176.540 176.094 -0.468 0.000 1.062 63 V CA -0.238 61.803 62.300 -0.431 0.000 1.063 63 V CB 1.157 32.906 31.823 -0.124 0.000 0.994 63 V HN 0.471 nan 8.190 nan 0.000 0.483 64 H N 0.761 119.649 119.070 -0.303 0.000 2.615 64 H HA 0.797 5.353 4.556 0.000 0.000 0.346 64 H C 0.337 175.297 175.328 -0.614 0.000 1.200 64 H CA -0.197 55.566 56.048 -0.474 0.000 1.264 64 H CB 1.598 30.843 29.762 -0.863 0.000 1.699 64 H HN 0.892 nan 8.280 nan 0.000 0.567 65 G N -0.949 107.339 108.800 -0.854 0.000 2.701 65 G HA2 0.408 4.368 3.960 0.000 0.000 0.300 65 G HA3 0.408 4.368 3.960 0.000 0.000 0.300 65 G C 0.270 174.971 174.900 -0.331 0.000 1.410 65 G CA -0.369 44.310 45.100 -0.702 0.000 1.014 65 G HN 0.737 nan 8.290 nan 0.000 0.509 66 T N -1.661 112.823 114.554 -0.118 0.000 2.964 66 T HA 0.227 4.577 4.350 0.000 0.000 0.249 66 T C 1.618 176.305 174.700 -0.023 0.000 1.000 66 T CA 1.081 63.150 62.100 -0.051 0.000 0.992 66 T CB 0.806 69.659 68.868 -0.025 0.000 1.087 66 T HN 0.873 nan 8.240 nan 0.000 0.489 67 G N 0.968 109.745 108.800 -0.039 0.000 3.575 67 G HA2 0.332 4.292 3.960 0.000 0.000 0.273 67 G HA3 0.332 4.292 3.960 0.000 0.000 0.273 67 G C 0.189 175.095 174.900 0.010 0.000 1.053 67 G CA -0.411 44.702 45.100 0.021 0.000 0.803 67 G HN 0.473 nan 8.290 nan 0.000 0.528 68 Q N 0.766 120.544 119.800 -0.037 0.000 2.395 68 Q HA 0.377 4.717 4.340 0.000 0.000 0.271 68 Q C -0.530 175.456 176.000 -0.024 0.000 1.026 68 Q CA 0.436 56.208 55.803 -0.051 0.000 0.900 68 Q CB 1.135 29.872 28.738 -0.001 0.000 1.266 68 Q HN 0.013 nan 8.270 nan 0.000 0.430 69 V N 4.784 124.698 119.914 0.001 0.000 2.709 69 V HA 0.669 4.789 4.120 0.000 0.000 0.308 69 V C -0.666 175.450 176.094 0.036 0.000 1.062 69 V CA -0.494 61.840 62.300 0.057 0.000 0.901 69 V CB 1.874 33.899 31.823 0.337 0.000 1.003 69 V HN 0.744 nan 8.190 nan 0.000 0.425 70 V N 1.174 121.110 119.914 0.037 0.000 3.074 70 V HA 0.789 4.910 4.120 0.000 0.000 0.314 70 V C -0.746 175.476 176.094 0.213 0.000 1.117 70 V CA -0.541 61.822 62.300 0.104 0.000 1.014 70 V CB 2.115 34.014 31.823 0.127 0.000 1.057 70 V HN 1.083 nan 8.190 nan 0.000 0.438 71 H N 1.029 120.233 119.070 0.223 0.000 2.834 71 H HA 0.861 5.417 4.556 0.000 0.000 0.369 71 H C -1.570 173.954 175.328 0.327 0.000 1.174 71 H CA -0.817 55.343 56.048 0.186 0.000 1.165 71 H CB 2.335 32.200 29.762 0.172 0.000 1.820 71 H HN 0.986 nan 8.280 nan 0.000 0.558 72 F N -1.352 118.694 119.950 0.159 0.000 2.713 72 F HA 0.571 5.098 4.527 0.000 0.000 0.311 72 F C -1.497 174.397 175.800 0.157 0.000 1.141 72 F CA -1.105 56.971 58.000 0.126 0.000 0.939 72 F CB 1.499 40.488 39.000 -0.018 0.000 1.325 72 F HN 0.532 nan 8.300 nan 0.000 0.453 73 E N 0.525 120.882 120.200 0.263 0.000 2.202 73 E HA 0.616 4.967 4.350 0.000 0.000 0.272 73 E C -1.171 175.585 176.600 0.260 0.000 0.951 73 E CA -1.061 55.418 56.400 0.133 0.000 0.813 73 E CB 2.292 32.084 29.700 0.153 0.000 1.151 73 E HN 0.774 nan 8.360 nan 0.000 0.398 74 T N -0.639 114.044 114.554 0.216 0.000 2.889 74 T HA 0.179 4.529 4.350 0.000 0.000 0.315 74 T C 0.419 175.326 174.700 0.345 0.000 1.291 74 T CA -0.400 61.893 62.100 0.323 0.000 1.028 74 T CB 1.432 70.573 68.868 0.455 0.000 1.235 74 T HN 0.542 nan 8.240 nan 0.000 0.491 75 T N 0.440 115.180 114.554 0.310 0.000 3.081 75 T HA 0.457 4.807 4.350 0.000 0.000 0.250 75 T C 0.883 175.822 174.700 0.399 0.000 1.100 75 T CA 0.328 62.612 62.100 0.307 0.000 1.038 75 T CB -0.084 68.896 68.868 0.186 0.000 0.962 75 T HN 0.819 nan 8.240 nan 0.000 0.516 76 A N 2.141 125.193 122.820 0.386 0.000 2.404 76 A HA 0.610 4.931 4.320 0.000 0.000 0.273 76 A C -0.094 177.595 177.584 0.174 0.000 1.144 76 A CA -0.665 51.551 52.037 0.298 0.000 0.806 76 A CB -0.138 19.067 19.000 0.342 0.000 1.080 76 A HN 0.509 nan 8.150 nan 0.000 0.509 77 L N 4.210 125.452 121.223 0.032 0.000 2.290 77 L HA 0.637 4.977 4.340 0.000 0.000 0.284 77 L C -0.122 176.680 176.870 -0.114 0.000 1.078 77 L CA 0.411 55.117 54.840 -0.222 0.000 0.815 77 L CB 0.327 42.361 42.059 -0.041 0.000 1.162 77 L HN 0.727 nan 8.230 nan 0.000 0.435 78 R N 3.569 123.999 120.500 -0.117 0.000 2.710 78 R HA 0.434 4.774 4.340 0.000 0.000 0.270 78 R C -0.884 175.343 176.300 -0.122 0.000 1.021 78 R CA -0.984 55.002 56.100 -0.190 0.000 0.889 78 R CB 1.423 31.393 30.300 -0.550 0.000 1.243 78 R HN 0.601 nan 8.270 nan 0.000 0.464 79 K N 0.513 120.824 120.400 -0.148 0.000 2.138 79 K HA 0.112 4.432 4.320 0.000 0.000 0.251 79 K C 0.313 176.886 176.600 -0.046 0.000 1.015 79 K CA -0.581 55.668 56.287 -0.064 0.000 0.917 79 K CB 0.557 33.021 32.500 -0.060 0.000 1.021 79 K HN 0.331 nan 8.250 nan 0.000 0.485 80 D N 1.007 121.442 120.400 0.059 0.000 2.218 80 D HA -0.138 4.502 4.640 0.000 0.000 0.204 80 D C 1.671 178.022 176.300 0.085 0.000 0.976 80 D CA 1.136 55.225 54.000 0.148 0.000 0.853 80 D CB -0.212 40.673 40.800 0.142 0.000 0.939 80 D HN 0.624 nan 8.370 nan 0.000 0.481 81 A N 0.930 123.752 122.820 0.005 0.000 1.940 81 A HA -0.111 4.210 4.320 0.000 0.000 0.219 81 A C 2.322 179.864 177.584 -0.070 0.000 1.176 81 A CA 2.134 54.160 52.037 -0.017 0.000 0.631 81 A CB -0.672 18.306 19.000 -0.037 0.000 0.814 81 A HN 0.246 nan 8.150 nan 0.000 0.446 82 A N -1.273 121.420 122.820 -0.212 0.000 1.902 82 A HA -0.158 4.162 4.320 0.000 0.000 0.217 82 A C 1.941 179.381 177.584 -0.241 0.000 1.181 82 A CA 1.264 53.082 52.037 -0.365 0.000 0.623 82 A CB -0.893 17.645 19.000 -0.769 0.000 0.818 82 A HN 0.793 nan 8.150 nan 0.000 0.443 83 W N 0.102 121.427 121.300 0.041 0.000 3.047 83 W HA 0.041 4.701 4.660 0.000 0.000 0.250 83 W C 2.212 178.757 176.519 0.043 0.000 1.314 83 W CA 0.825 58.209 57.345 0.064 0.000 1.540 83 W CB 0.120 29.654 29.460 0.125 0.000 1.127 83 W HN 0.549 nan 8.180 nan 0.000 0.679 84 T N -3.402 111.274 114.554 0.202 0.000 3.397 84 T HA 0.092 4.442 4.350 0.000 0.000 0.233 84 T C 1.626 176.371 174.700 0.075 0.000 0.969 84 T CA 0.099 62.280 62.100 0.136 0.000 1.316 84 T CB -0.566 68.382 68.868 0.135 0.000 1.175 84 T HN -0.055 nan 8.240 nan 0.000 0.381 85 L N 1.552 122.803 121.223 0.047 0.000 2.017 85 L HA 0.105 4.445 4.340 0.000 0.000 0.208 85 L C 3.113 179.985 176.870 0.004 0.000 1.073 85 L CA 1.756 56.609 54.840 0.021 0.000 0.745 85 L CB -1.123 40.939 42.059 0.005 0.000 0.894 85 L HN 0.600 nan 8.230 nan 0.000 0.432 86 G N -0.368 108.422 108.800 -0.018 0.000 2.433 86 G HA2 -0.192 3.769 3.960 0.000 0.000 0.216 86 G HA3 -0.192 3.769 3.960 0.000 0.000 0.216 86 G C 1.605 176.496 174.900 -0.015 0.000 1.186 86 G CA 0.889 45.963 45.100 -0.044 0.000 0.779 86 G HN 0.170 nan 8.290 nan 0.000 0.543 87 V N 1.605 121.535 119.914 0.026 0.000 2.295 87 V HA -0.198 3.922 4.120 0.000 0.000 0.246 87 V C 2.679 178.783 176.094 0.017 0.000 1.049 87 V CA 1.938 64.260 62.300 0.038 0.000 1.024 87 V CB -0.520 31.359 31.823 0.093 0.000 0.648 87 V HN 0.300 nan 8.190 nan 0.000 0.447 88 N N 0.584 119.299 118.700 0.025 0.000 2.223 88 N HA -0.114 4.626 4.740 0.000 0.000 0.185 88 N C 1.817 177.333 175.510 0.010 0.000 1.016 88 N CA 1.573 54.635 53.050 0.020 0.000 0.863 88 N CB -0.511 37.993 38.487 0.028 0.000 0.983 88 N HN 0.505 nan 8.380 nan 0.000 0.429 89 A N 0.777 123.599 122.820 0.004 0.000 2.019 89 A HA -0.058 4.262 4.320 0.000 0.000 0.219 89 A C 1.882 179.462 177.584 -0.006 0.000 1.164 89 A CA 1.126 53.162 52.037 -0.002 0.000 0.644 89 A CB -0.217 18.777 19.000 -0.010 0.000 0.805 89 A HN 0.235 nan 8.150 nan 0.000 0.449 90 N N -0.663 118.031 118.700 -0.010 0.000 2.373 90 N HA 0.162 4.902 4.740 0.000 0.000 0.181 90 N C 0.166 175.666 175.510 -0.015 0.000 1.082 90 N CA 0.193 53.234 53.050 -0.016 0.000 0.885 90 N CB 0.113 38.586 38.487 -0.023 0.000 0.977 90 N HN 0.403 nan 8.380 nan 0.000 0.462 91 L N 1.727 122.944 121.223 -0.009 0.000 2.399 91 L HA 0.339 4.679 4.340 0.000 0.000 0.265 91 L C -1.834 175.044 176.870 0.014 0.000 1.089 91 L CA -1.693 53.142 54.840 -0.009 0.000 0.802 91 L CB 0.605 42.659 42.059 -0.008 0.000 1.180 91 L HN -0.103 nan 8.230 nan 0.000 0.454 92 P HA 0.043 nan 4.420 nan 0.000 0.271 92 P C 0.549 177.888 177.300 0.064 0.000 1.233 92 P CA -0.282 62.853 63.100 0.059 0.000 0.789 92 P CB 0.470 32.239 31.700 0.115 0.000 0.951 93 G N 0.587 109.423 108.800 0.060 0.000 2.598 93 G HA2 -0.153 3.807 3.960 0.000 0.000 0.215 93 G HA3 -0.153 3.807 3.960 0.000 0.000 0.215 93 G C 0.426 175.373 174.900 0.078 0.000 1.131 93 G CA 0.353 45.486 45.100 0.055 0.000 0.785 93 G HN 0.618 nan 8.290 nan 0.000 0.539 94 D N -0.476 119.996 120.400 0.120 0.000 2.368 94 D HA 0.183 4.823 4.640 0.000 0.000 0.218 94 D C 0.502 176.922 176.300 0.200 0.000 1.112 94 D CA -0.318 53.783 54.000 0.168 0.000 0.834 94 D CB 0.144 41.074 40.800 0.215 0.000 0.953 94 D HN 0.288 nan 8.370 nan 0.000 0.505 95 I N 0.140 120.790 120.570 0.133 0.000 2.647 95 I HA 0.703 4.873 4.170 0.000 0.000 0.295 95 I C -0.900 175.262 176.117 0.075 0.000 1.078 95 I CA -1.181 60.181 61.300 0.103 0.000 1.048 95 I CB 2.328 40.318 38.000 -0.015 0.000 1.239 95 I HN 0.001 nan 8.210 nan 0.000 0.421 96 A N 4.337 127.206 122.820 0.082 0.000 2.574 96 A HA 0.746 5.066 4.320 0.000 0.000 0.297 96 A C -1.243 176.361 177.584 0.033 0.000 1.062 96 A CA -0.556 51.511 52.037 0.050 0.000 0.686 96 A CB 1.569 20.598 19.000 0.049 0.000 1.285 96 A HN 0.349 nan 8.150 nan 0.000 0.403 97 V N 2.653 122.576 119.914 0.014 0.000 2.583 97 V HA 0.229 4.350 4.120 0.000 0.000 0.287 97 V C 1.244 177.326 176.094 -0.020 0.000 1.051 97 V CA 0.059 62.343 62.300 -0.027 0.000 1.010 97 V CB 0.967 32.793 31.823 0.006 0.000 0.988 97 V HN 0.997 nan 8.190 nan 0.000 0.478 98 R N 3.466 123.907 120.500 -0.098 0.000 2.206 98 R HA 0.208 4.548 4.340 0.000 0.000 0.198 98 R C -0.013 176.381 176.300 0.157 0.000 0.986 98 R CA 0.572 56.680 56.100 0.013 0.000 1.029 98 R CB 0.583 30.909 30.300 0.044 0.000 0.966 98 R HN 0.860 nan 8.270 nan 0.000 0.487 99 W N -2.000 119.341 121.300 0.069 0.000 3.161 99 W HA 0.498 5.158 4.660 0.000 0.000 0.314 99 W C -2.101 174.457 176.519 0.066 0.000 1.245 99 W CA -0.978 56.403 57.345 0.060 0.000 1.191 99 W CB 0.536 30.018 29.460 0.038 0.000 1.392 99 W HN -0.306 nan 8.180 nan 0.000 0.568 100 V N 1.979 122.190 119.914 0.495 0.000 2.735 100 V HA 0.776 4.897 4.120 0.000 0.000 0.310 100 V C -1.198 175.122 176.094 0.377 0.000 1.061 100 V CA -0.780 61.746 62.300 0.376 0.000 0.913 100 V CB 2.047 34.033 31.823 0.272 0.000 1.005 100 V HN 0.611 nan 8.190 nan 0.000 0.428 101 K N 3.280 123.840 120.400 0.267 0.000 2.553 101 K HA 0.557 4.878 4.320 0.000 0.000 0.250 101 K C -0.524 176.045 176.600 -0.052 0.000 0.953 101 K CA -0.337 55.998 56.287 0.080 0.000 0.800 101 K CB 1.823 34.312 32.500 -0.018 0.000 1.243 101 K HN 0.897 nan 8.250 nan 0.000 0.435 102 T N 0.471 114.989 114.554 -0.060 0.000 2.901 102 T HA 0.447 4.798 4.350 0.000 0.000 0.301 102 T C 0.340 174.963 174.700 -0.127 0.000 1.012 102 T CA -0.609 61.430 62.100 -0.102 0.000 1.135 102 T CB 0.730 69.585 68.868 -0.022 0.000 0.936 102 T HN 0.331 nan 8.240 nan 0.000 0.539 103 V N -0.580 119.230 119.914 -0.174 0.000 3.040 103 V HA 0.809 4.929 4.120 0.000 0.000 0.312 103 V C -2.749 173.311 176.094 -0.058 0.000 1.115 103 V CA -2.940 59.250 62.300 -0.183 0.000 0.998 103 V CB 1.201 32.715 31.823 -0.516 0.000 1.042 103 V HN 0.764 nan 8.190 nan 0.000 0.433 104 P HA 0.163 nan 4.420 nan 0.000 0.271 104 P C 0.398 177.736 177.300 0.064 0.000 1.233 104 P CA 0.016 63.164 63.100 0.079 0.000 0.789 104 P CB 0.563 32.352 31.700 0.147 0.000 0.951 105 D N 0.246 120.666 120.400 0.033 0.000 2.218 105 D HA -0.172 4.468 4.640 0.000 0.000 0.204 105 D C 0.830 177.141 176.300 0.019 0.000 0.976 105 D CA 1.425 55.426 54.000 0.002 0.000 0.853 105 D CB -0.091 40.705 40.800 -0.008 0.000 0.939 105 D HN 0.546 nan 8.370 nan 0.000 0.481 106 D N -1.292 119.159 120.400 0.086 0.000 2.349 106 D HA -0.083 4.557 4.640 0.000 0.000 0.224 106 D C 0.643 177.016 176.300 0.123 0.000 1.029 106 D CA -0.232 53.828 54.000 0.101 0.000 0.879 106 D CB -0.403 40.480 40.800 0.137 0.000 0.906 106 D HN 0.054 nan 8.370 nan 0.000 0.528 107 F N 1.950 121.842 119.950 -0.096 0.000 2.471 107 F HA 0.287 4.814 4.527 0.000 0.000 0.353 107 F C -0.049 175.531 175.800 -0.367 0.000 1.113 107 F CA -0.211 57.578 58.000 -0.350 0.000 1.262 107 F CB 0.642 39.312 39.000 -0.549 0.000 1.146 107 F HN -0.004 nan 8.300 nan 0.000 0.578 108 H N 5.231 123.617 119.070 -1.141 0.000 2.934 108 H HA 0.395 4.951 4.556 0.000 0.000 0.340 108 H C 0.191 175.063 175.328 -0.760 0.000 1.008 108 H CA -0.064 55.547 56.048 -0.727 0.000 1.317 108 H CB 1.954 31.614 29.762 -0.169 0.000 1.670 108 H HN 0.797 nan 8.280 nan 0.000 0.516 109 A N 4.994 127.705 122.820 -0.182 0.000 1.978 109 A HA -0.172 4.148 4.320 0.000 0.000 0.220 109 A C 2.311 180.007 177.584 0.187 0.000 1.170 109 A CA 1.781 53.852 52.037 0.056 0.000 0.636 109 A CB -0.254 18.911 19.000 0.275 0.000 0.810 109 A HN 0.740 nan 8.150 nan 0.000 0.448 110 R N -1.950 118.709 120.500 0.265 0.000 2.064 110 R HA 0.065 4.405 4.340 0.000 0.000 0.221 110 R C 1.595 177.753 176.300 -0.236 0.000 1.136 110 R CA 1.099 57.146 56.100 -0.089 0.000 0.980 110 R CB -0.261 29.786 30.300 -0.422 0.000 0.876 110 R HN 0.422 nan 8.270 nan 0.000 0.437 111 F N 0.826 120.768 119.950 -0.014 0.000 2.558 111 F HA 0.091 4.618 4.527 0.001 0.000 0.298 111 F C 2.252 178.008 175.800 -0.073 0.000 1.119 111 F CA 0.610 58.520 58.000 -0.150 0.000 1.451 111 F CB 0.168 38.955 39.000 -0.354 0.000 1.091 111 F HN 0.011 nan 8.300 nan 0.000 0.563 112 S N -0.404 115.332 115.700 0.060 0.000 2.496 112 S HA 0.234 4.704 4.470 0.000 0.000 0.224 112 S C 1.208 175.899 174.600 0.151 0.000 0.996 112 S CA 0.219 58.467 58.200 0.080 0.000 0.927 112 S CB -0.375 62.731 63.200 -0.157 0.000 0.774 112 S HN 0.194 nan 8.310 nan 0.000 0.524 113 A N 1.846 124.662 122.820 -0.006 0.000 2.425 113 A HA 0.425 4.745 4.320 0.000 0.000 0.249 113 A C 1.261 178.752 177.584 -0.155 0.000 1.084 113 A CA 0.085 51.912 52.037 -0.349 0.000 0.781 113 A CB 0.207 18.943 19.000 -0.440 0.000 1.019 113 A HN 0.363 nan 8.150 nan 0.000 0.490 114 T N -1.661 112.794 114.554 -0.165 0.000 2.975 114 T HA 0.590 4.940 4.350 0.000 0.000 0.257 114 T C 0.314 174.969 174.700 -0.075 0.000 1.003 114 T CA 0.657 62.717 62.100 -0.068 0.000 0.932 114 T CB 0.007 68.865 68.868 -0.015 0.000 1.087 114 T HN 1.885 nan 8.240 nan 0.000 0.512 115 A N 0.656 123.412 122.820 -0.106 0.000 2.608 115 A HA 0.845 5.166 4.320 0.000 0.000 0.292 115 A C -1.624 175.933 177.584 -0.045 0.000 1.066 115 A CA -1.214 50.787 52.037 -0.061 0.000 0.676 115 A CB 1.367 20.346 19.000 -0.036 0.000 1.277 115 A HN 0.243 nan 8.150 nan 0.000 0.413 116 R N -0.175 120.364 120.500 0.065 0.000 2.795 116 R HA 0.795 5.135 4.340 0.000 0.000 0.275 116 R C -0.471 175.928 176.300 0.166 0.000 0.981 116 R CA -0.569 55.583 56.100 0.087 0.000 0.917 116 R CB 2.173 32.578 30.300 0.175 0.000 1.202 116 R HN 0.760 nan 8.270 nan 0.000 0.469 117 R N 1.743 122.206 120.500 -0.061 0.000 2.628 117 R HA 0.469 4.809 4.340 0.000 0.000 0.288 117 R C -1.481 174.655 176.300 -0.273 0.000 0.980 117 R CA -0.603 55.491 56.100 -0.010 0.000 0.891 117 R CB 1.150 31.469 30.300 0.032 0.000 1.188 117 R HN 0.603 nan 8.270 nan 0.000 0.450 118 Y N 1.655 121.954 120.300 -0.002 0.000 2.499 118 Y HA 0.527 5.078 4.550 0.000 0.000 0.347 118 Y C -0.043 175.891 175.900 0.058 0.000 0.987 118 Y CA -0.848 57.244 58.100 -0.013 0.000 1.044 118 Y CB 2.251 40.632 38.460 -0.132 0.000 1.245 118 Y HN 0.328 nan 8.280 nan 0.000 0.461 119 R N 1.474 122.121 120.500 0.244 0.000 2.599 119 R HA 0.415 4.755 4.340 0.000 0.000 0.295 119 R C -1.959 174.517 176.300 0.293 0.000 0.963 119 R CA -1.054 55.170 56.100 0.207 0.000 0.883 119 R CB 2.051 32.398 30.300 0.077 0.000 1.171 119 R HN 0.684 nan 8.270 nan 0.000 0.450 120 Y N 3.908 124.300 120.300 0.154 0.000 2.331 120 Y HA 0.379 4.929 4.550 -0.000 0.000 0.334 120 Y C -0.864 175.133 175.900 0.163 0.000 0.960 120 Y CA -1.009 57.191 58.100 0.167 0.000 1.130 120 Y CB 1.080 39.594 38.460 0.091 0.000 1.164 120 Y HN 0.393 nan 8.280 nan 0.000 0.458 121 I N 8.347 128.893 120.570 -0.039 0.000 2.328 121 I HA 0.321 4.491 4.170 0.000 0.000 0.287 121 I C -0.398 175.821 176.117 0.171 0.000 1.012 121 I CA -0.689 60.665 61.300 0.091 0.000 1.195 121 I CB 0.672 38.690 38.000 0.030 0.000 1.350 121 I HN 0.564 nan 8.210 nan 0.000 0.464 122 I N 6.590 127.355 120.570 0.326 0.000 2.377 122 I HA 0.232 4.402 4.170 0.000 0.000 0.293 122 I C -0.667 175.696 176.117 0.410 0.000 0.987 122 I CA -0.909 60.612 61.300 0.369 0.000 1.185 122 I CB 1.680 39.872 38.000 0.320 0.000 1.341 122 I HN 0.391 nan 8.210 nan 0.000 0.455 123 Y N 6.552 127.015 120.300 0.271 0.000 2.404 123 Y HA 0.370 4.920 4.550 -0.000 0.000 0.344 123 Y C -0.318 175.693 175.900 0.185 0.000 0.970 123 Y CA -0.619 57.528 58.100 0.080 0.000 1.180 123 Y CB 0.665 39.161 38.460 0.061 0.000 1.138 123 Y HN 0.520 nan 8.280 nan 0.000 0.510 124 N N 5.081 123.566 118.700 -0.358 0.000 2.501 124 N HA 0.269 5.009 4.740 0.000 0.000 0.245 124 N C -1.825 173.536 175.510 -0.249 0.000 0.974 124 N CA -0.161 52.818 53.050 -0.119 0.000 0.941 124 N CB 0.066 38.539 38.487 -0.022 0.000 1.122 124 N HN 0.874 nan 8.380 nan 0.000 0.507 125 H N 0.437 119.403 119.070 -0.173 0.000 3.037 125 H HA 0.254 4.810 4.556 -0.000 0.000 0.336 125 H C 0.638 175.953 175.328 -0.022 0.000 1.323 125 H CA -0.720 55.231 56.048 -0.163 0.000 1.159 125 H CB 1.186 30.786 29.762 -0.271 0.000 1.882 125 H HN 0.324 nan 8.280 nan 0.000 0.535 126 R N 1.623 121.857 120.500 -0.443 0.000 2.091 126 R HA 0.056 4.397 4.340 0.000 0.000 0.238 126 R C -0.254 176.050 176.300 0.006 0.000 1.136 126 R CA 1.360 57.153 56.100 -0.512 0.000 0.959 126 R CB -0.084 29.877 30.300 -0.565 0.000 0.856 126 R HN 0.472 nan 8.270 nan 0.000 0.437 127 L N 2.559 124.020 121.223 0.397 0.000 2.322 127 L HA 0.356 4.696 4.340 0.000 0.000 0.279 127 L C 0.017 176.893 176.870 0.010 0.000 1.036 127 L CA -1.153 53.833 54.840 0.242 0.000 0.807 127 L CB 1.589 43.758 42.059 0.184 0.000 1.226 127 L HN 0.253 nan 8.230 nan 0.000 0.433 128 R N 2.278 122.618 120.500 -0.268 0.000 2.738 128 R HA 0.397 4.737 4.340 0.000 0.000 0.268 128 R C -2.496 173.585 176.300 -0.366 0.000 1.062 128 R CA -1.266 54.421 56.100 -0.690 0.000 1.158 128 R CB -0.403 29.684 30.300 -0.356 0.000 1.046 128 R HN 0.313 nan 8.270 nan 0.000 0.493 129 P HA 0.168 nan 4.420 nan 0.000 0.279 129 P C -0.780 176.342 177.300 -0.296 0.000 1.252 129 P CA -0.553 62.206 63.100 -0.567 0.000 0.811 129 P CB 1.825 32.963 31.700 -0.936 0.000 1.035 130 A N 1.748 124.428 122.820 -0.234 0.000 2.108 130 A HA 0.206 4.526 4.320 0.000 0.000 0.206 130 A C 0.766 178.284 177.584 -0.111 0.000 1.212 130 A CA 0.330 52.285 52.037 -0.136 0.000 0.843 130 A CB -0.205 18.736 19.000 -0.098 0.000 0.902 130 A HN 0.374 nan 8.150 nan 0.000 0.477 131 V N 1.067 120.906 119.914 -0.124 0.000 2.488 131 V HA 0.214 4.334 4.120 0.000 0.000 0.277 131 V C 0.747 176.796 176.094 -0.074 0.000 1.046 131 V CA 0.188 62.443 62.300 -0.075 0.000 0.986 131 V CB 0.777 32.573 31.823 -0.045 0.000 0.989 131 V HN 0.638 nan 8.190 nan 0.000 0.475 132 L N 5.418 126.607 121.223 -0.057 0.000 3.634 132 L HA -0.243 4.097 4.340 0.000 0.000 0.423 132 L C 1.888 178.736 176.870 -0.038 0.000 1.253 132 L CA 1.402 56.210 54.840 -0.053 0.000 0.885 132 L CB -1.237 40.781 42.059 -0.067 0.000 1.789 132 L HN 1.002 nan 8.230 nan 0.000 0.904 133 S N -1.603 114.071 115.700 -0.043 0.000 2.419 133 S HA -0.151 4.319 4.470 0.000 0.000 0.233 133 S C 1.395 176.003 174.600 0.014 0.000 1.016 133 S CA 1.361 59.543 58.200 -0.030 0.000 0.974 133 S CB -0.225 62.952 63.200 -0.038 0.000 0.786 133 S HN 0.733 nan 8.310 nan 0.000 0.492 134 K N 0.655 121.066 120.400 0.018 0.000 2.437 134 K HA 0.282 4.602 4.320 0.000 0.000 0.205 134 K C 1.090 177.749 176.600 0.098 0.000 1.026 134 K CA 0.340 56.660 56.287 0.056 0.000 1.153 134 K CB 0.528 33.057 32.500 0.048 0.000 0.863 134 K HN 0.472 nan 8.250 nan 0.000 0.502 135 G N 1.080 109.895 108.800 0.026 0.000 3.441 135 G HA2 0.185 4.145 3.960 0.000 0.000 0.263 135 G HA3 0.185 4.145 3.960 0.000 0.000 0.263 135 G C -0.013 174.939 174.900 0.087 0.000 1.014 135 G CA -0.077 44.987 45.100 -0.061 0.000 0.833 135 G HN 0.108 nan 8.290 nan 0.000 0.514 136 V N -3.187 116.791 119.914 0.106 0.000 3.049 136 V HA 0.798 4.918 4.120 0.000 0.000 0.309 136 V C -0.793 175.396 176.094 0.157 0.000 1.148 136 V CA -0.782 61.609 62.300 0.152 0.000 0.990 136 V CB 1.657 33.633 31.823 0.255 0.000 1.039 136 V HN -0.113 nan 8.190 nan 0.000 0.430 137 T N 2.906 117.566 114.554 0.176 0.000 2.749 137 T HA 0.368 4.718 4.350 0.000 0.000 0.287 137 T C -0.328 174.612 174.700 0.400 0.000 0.970 137 T CA 0.032 62.287 62.100 0.259 0.000 0.980 137 T CB -0.192 68.858 68.868 0.302 0.000 0.924 137 T HN 0.932 nan 8.240 nan 0.000 0.456 138 H N 3.607 122.843 119.070 0.278 0.000 2.767 138 H HA 0.301 4.857 4.556 -0.000 0.000 0.316 138 H C -1.216 174.314 175.328 0.336 0.000 1.059 138 H CA -0.344 55.897 56.048 0.322 0.000 1.461 138 H CB 0.306 30.221 29.762 0.255 0.000 1.475 138 H HN 0.480 nan 8.280 nan 0.000 0.531 139 F N 6.437 126.408 119.950 0.036 0.000 2.507 139 F HA 0.088 4.615 4.527 0.000 0.000 0.328 139 F C -0.427 175.306 175.800 -0.112 0.000 1.136 139 F CA -0.745 57.224 58.000 -0.051 0.000 0.930 139 F CB 0.832 39.874 39.000 0.070 0.000 1.166 139 F HN 0.610 nan 8.300 nan 0.000 0.436 140 Y N 3.360 123.252 120.300 -0.680 0.000 2.153 140 Y HA 0.075 4.625 4.550 0.000 0.000 0.289 140 Y C 0.959 176.759 175.900 -0.167 0.000 1.127 140 Y CA 1.299 59.170 58.100 -0.381 0.000 1.131 140 Y CB 0.084 38.300 38.460 -0.408 0.000 0.995 140 Y HN 0.372 nan 8.280 nan 0.000 0.505 141 E N 1.916 122.152 120.200 0.061 0.000 2.373 141 E HA 0.155 4.506 4.350 0.000 0.000 0.263 141 E C -2.379 174.362 176.600 0.236 0.000 1.073 141 E CA -2.163 54.333 56.400 0.160 0.000 0.894 141 E CB -0.001 29.806 29.700 0.179 0.000 1.008 141 E HN 0.136 nan 8.360 nan 0.000 0.420 142 P HA 0.077 nan 4.420 nan 0.000 0.268 142 P C -0.474 176.895 177.300 0.115 0.000 1.205 142 P CA 0.343 63.484 63.100 0.068 0.000 0.771 142 P CB 0.412 32.104 31.700 -0.014 0.000 0.858 143 L N 2.685 123.952 121.223 0.074 0.000 2.329 143 L HA 0.388 4.728 4.340 0.000 0.000 0.279 143 L C 0.389 177.287 176.870 0.046 0.000 1.014 143 L CA -0.670 54.192 54.840 0.035 0.000 0.814 143 L CB 1.617 43.642 42.059 -0.057 0.000 1.257 143 L HN 0.257 nan 8.230 nan 0.000 0.424 144 D N 2.161 122.614 120.400 0.088 0.000 2.428 144 D HA 0.310 4.950 4.640 0.000 0.000 0.221 144 D C 0.676 177.017 176.300 0.068 0.000 1.123 144 D CA -0.222 53.839 54.000 0.102 0.000 0.869 144 D CB 1.947 42.882 40.800 0.225 0.000 1.032 144 D HN 0.598 nan 8.370 nan 0.000 0.506 145 A N 3.992 126.842 122.820 0.050 0.000 1.969 145 A HA -0.140 4.180 4.320 0.000 0.000 0.218 145 A C 1.879 179.507 177.584 0.074 0.000 1.169 145 A CA 1.151 53.221 52.037 0.054 0.000 0.635 145 A CB -0.221 18.805 19.000 0.044 0.000 0.810 145 A HN 0.636 nan 8.150 nan 0.000 0.445 146 E N -0.801 119.436 120.200 0.062 0.000 2.106 146 E HA -0.167 4.183 4.350 0.000 0.000 0.192 146 E C 2.268 178.929 176.600 0.102 0.000 0.984 146 E CA 1.045 57.492 56.400 0.077 0.000 0.806 146 E CB -0.130 29.597 29.700 0.045 0.000 0.750 146 E HN 0.621 nan 8.360 nan 0.000 0.458 147 R N 0.535 121.079 120.500 0.072 0.000 2.096 147 R HA -0.130 4.210 4.340 0.000 0.000 0.235 147 R C 2.146 178.469 176.300 0.039 0.000 1.127 147 R CA 1.363 57.487 56.100 0.040 0.000 0.968 147 R CB -0.063 30.236 30.300 -0.001 0.000 0.861 147 R HN 0.164 nan 8.270 nan 0.000 0.440 148 M N -0.490 119.141 119.600 0.052 0.000 2.117 148 M HA -0.192 4.288 4.480 0.000 0.000 0.262 148 M C 2.405 178.743 176.300 0.064 0.000 1.065 148 M CA 1.635 56.961 55.300 0.044 0.000 1.114 148 M CB -0.614 32.009 32.600 0.038 0.000 1.361 148 M HN 0.337 nan 8.290 nan 0.000 0.408 149 H N 0.927 120.007 119.070 0.017 0.000 2.267 149 H HA -0.132 4.424 4.556 0.000 0.000 0.297 149 H C 2.149 177.490 175.328 0.022 0.000 1.080 149 H CA 1.987 58.050 56.048 0.024 0.000 1.278 149 H CB 0.020 29.799 29.762 0.027 0.000 1.365 149 H HN 0.303 nan 8.280 nan 0.000 0.489 150 R N 0.143 120.675 120.500 0.053 0.000 2.091 150 R HA -0.106 4.234 4.340 0.000 0.000 0.238 150 R C 2.605 178.877 176.300 -0.047 0.000 1.136 150 R CA 1.113 57.207 56.100 -0.009 0.000 0.959 150 R CB -0.377 29.954 30.300 0.052 0.000 0.856 150 R HN 0.332 nan 8.270 nan 0.000 0.437 151 A N 1.062 123.870 122.820 -0.019 0.000 2.024 151 A HA -0.092 4.228 4.320 0.000 0.000 0.220 151 A C 2.229 179.790 177.584 -0.039 0.000 1.164 151 A CA 1.670 53.702 52.037 -0.010 0.000 0.643 151 A CB -0.406 18.608 19.000 0.024 0.000 0.806 151 A HN 0.416 nan 8.150 nan 0.000 0.451 152 A N -1.414 121.356 122.820 -0.083 0.000 2.123 152 A HA 0.016 4.336 4.320 0.000 0.000 0.214 152 A C 1.899 179.417 177.584 -0.109 0.000 1.152 152 A CA 0.891 52.867 52.037 -0.101 0.000 0.728 152 A CB -0.223 18.711 19.000 -0.110 0.000 0.814 152 A HN 0.439 nan 8.150 nan 0.000 0.464 153 Q N -0.164 119.553 119.800 -0.139 0.000 2.226 153 Q HA -0.171 4.169 4.340 0.000 0.000 0.204 153 Q C 2.299 178.270 176.000 -0.048 0.000 0.975 153 Q CA 1.615 57.353 55.803 -0.109 0.000 0.866 153 Q CB -1.285 27.381 28.738 -0.122 0.000 0.915 153 Q HN 0.951 nan 8.270 nan 0.000 0.440 154 C N -1.168 118.108 119.300 -0.040 0.000 2.422 154 C HA 0.039 4.499 4.460 0.000 0.000 0.286 154 C C 2.347 177.323 174.990 -0.024 0.000 1.412 154 C CA -0.105 58.897 59.018 -0.027 0.000 1.786 154 C CB -1.427 26.297 27.740 -0.027 0.000 1.835 154 C HN 0.343 nan 8.230 nan 0.000 0.533 155 L N 0.413 121.629 121.223 -0.011 0.000 2.465 155 L HA 0.146 4.486 4.340 0.000 0.000 0.224 155 L C 1.332 178.260 176.870 0.097 0.000 1.145 155 L CA 0.151 55.021 54.840 0.050 0.000 0.834 155 L CB -0.528 41.566 42.059 0.059 0.000 0.944 155 L HN 0.362 nan 8.230 nan 0.000 0.451 156 L N 0.274 121.525 121.223 0.046 0.000 2.483 156 L HA 0.231 4.571 4.340 0.000 0.000 0.276 156 L C 1.108 178.020 176.870 0.070 0.000 1.213 156 L CA 0.701 55.577 54.840 0.059 0.000 0.843 156 L CB -0.139 41.946 42.059 0.042 0.000 1.107 156 L HN 0.307 nan 8.230 nan 0.000 0.487 157 G N 2.326 111.176 108.800 0.083 0.000 2.660 157 G HA2 -0.182 3.779 3.960 0.000 0.000 0.215 157 G HA3 -0.182 3.779 3.960 0.000 0.000 0.215 157 G C -0.491 174.491 174.900 0.137 0.000 1.345 157 G CA -0.801 44.353 45.100 0.089 0.000 0.877 157 G HN 0.570 nan 8.290 nan 0.000 0.549 158 E N 1.675 121.966 120.200 0.151 0.000 2.351 158 E HA 0.260 4.610 4.350 0.000 0.000 0.266 158 E C 0.253 177.016 176.600 0.272 0.000 1.031 158 E CA 0.328 56.878 56.400 0.250 0.000 0.911 158 E CB 0.264 30.104 29.700 0.234 0.000 0.986 158 E HN 0.457 nan 8.360 nan 0.000 0.446 159 N N 2.272 121.065 118.700 0.155 0.000 2.484 159 N HA 0.050 4.790 4.740 0.000 0.000 0.269 159 N C -1.431 173.440 175.510 -1.065 0.000 1.237 159 N CA -0.637 52.126 53.050 -0.478 0.000 0.838 159 N CB 1.723 39.750 38.487 -0.767 0.000 1.593 159 N HN 0.325 nan 8.380 nan 0.000 0.485 160 D N 1.123 120.536 120.400 -1.646 0.000 2.336 160 D HA 0.154 4.794 4.640 0.000 0.000 0.249 160 D C -0.300 175.460 176.300 -0.900 0.000 1.213 160 D CA -0.038 53.045 54.000 -1.529 0.000 0.870 160 D CB 0.022 39.971 40.800 -1.419 0.000 1.076 160 D HN 0.325 nan 8.370 nan 0.000 0.483 161 F N 2.375 122.134 119.950 -0.318 0.000 2.713 161 F HA 0.099 4.626 4.527 0.000 0.000 0.294 161 F C 2.215 177.975 175.800 -0.067 0.000 1.152 161 F CA -0.228 57.730 58.000 -0.069 0.000 1.385 161 F CB 0.170 39.174 39.000 0.006 0.000 0.981 161 F HN 0.287 nan 8.300 nan 0.000 0.514 162 T N -1.097 113.399 114.554 -0.095 0.000 2.737 162 T HA -0.204 4.146 4.350 0.000 0.000 0.269 162 T C 2.224 176.830 174.700 -0.157 0.000 1.040 162 T CA 1.986 64.025 62.100 -0.101 0.000 1.142 162 T CB -0.129 68.651 68.868 -0.146 0.000 0.861 162 T HN 0.234 nan 8.240 nan 0.000 0.456 163 S N 0.438 115.949 115.700 -0.315 0.000 2.481 163 S HA 0.072 4.542 4.470 0.000 0.000 0.231 163 S C 0.790 174.920 174.600 -0.784 0.000 0.996 163 S CA 0.586 58.423 58.200 -0.604 0.000 0.942 163 S CB -0.202 62.477 63.200 -0.868 0.000 0.768 163 S HN 0.475 nan 8.310 nan 0.000 0.520 164 F N 1.125 121.072 119.950 -0.005 0.000 2.708 164 F HA 0.390 4.917 4.527 0.000 0.000 0.300 164 F C 0.669 176.490 175.800 0.035 0.000 1.118 164 F CA -0.631 57.378 58.000 0.016 0.000 1.307 164 F CB 0.128 39.169 39.000 0.068 0.000 0.986 164 F HN -0.105 nan 8.300 nan 0.000 0.522 165 R N 1.331 121.899 120.500 0.114 0.000 2.346 165 R HA 0.749 5.089 4.340 0.000 0.000 0.311 165 R C -0.149 176.205 176.300 0.089 0.000 0.983 165 R CA -0.519 55.647 56.100 0.110 0.000 0.880 165 R CB 0.993 31.345 30.300 0.086 0.000 1.100 165 R HN 0.139 nan 8.270 nan 0.000 0.453 166 A N 3.114 126.007 122.820 0.122 0.000 2.351 166 A HA 0.166 4.486 4.320 0.000 0.000 0.257 166 A C 1.391 179.026 177.584 0.084 0.000 1.087 166 A CA -0.222 51.893 52.037 0.129 0.000 0.798 166 A CB 0.614 19.732 19.000 0.197 0.000 1.033 166 A HN 0.836 nan 8.150 nan 0.000 0.488 167 V N -0.416 119.535 119.914 0.061 0.000 2.594 167 V HA -0.217 3.904 4.120 0.000 0.000 0.253 167 V C 1.838 177.937 176.094 0.008 0.000 1.069 167 V CA 2.428 64.746 62.300 0.030 0.000 1.082 167 V CB -1.160 30.678 31.823 0.025 0.000 0.680 167 V HN 0.890 nan 8.190 nan 0.000 0.469 168 Q N -0.376 119.419 119.800 -0.009 0.000 2.472 168 Q HA 0.133 4.473 4.340 0.000 0.000 0.208 168 Q C 1.181 177.098 176.000 -0.137 0.000 0.958 168 Q CA 0.505 56.253 55.803 -0.092 0.000 0.932 168 Q CB -0.446 28.190 28.738 -0.169 0.000 1.007 168 Q HN 0.811 nan 8.270 nan 0.000 0.508 169 C N 1.172 120.438 119.300 -0.056 0.000 2.596 169 C HA -0.013 4.447 4.460 0.000 0.000 0.414 169 C C 1.126 176.106 174.990 -0.018 0.000 1.396 169 C CA 0.121 59.126 59.018 -0.020 0.000 1.698 169 C CB -0.048 27.741 27.740 0.082 0.000 2.572 169 C HN 0.557 nan 8.230 nan 0.000 0.604 170 Q N 2.884 122.672 119.800 -0.021 0.000 2.280 170 Q HA 0.106 4.447 4.340 0.000 0.000 0.201 170 Q C 0.945 176.961 176.000 0.027 0.000 0.890 170 Q CA -0.097 55.706 55.803 -0.001 0.000 0.947 170 Q CB 0.345 29.078 28.738 -0.009 0.000 1.081 170 Q HN 0.824 nan 8.270 nan 0.000 0.502 171 S N 0.187 115.914 115.700 0.045 0.000 2.584 171 S HA 0.067 4.538 4.470 0.000 0.000 0.270 171 S C 0.918 175.554 174.600 0.060 0.000 1.346 171 S CA -0.218 58.019 58.200 0.060 0.000 1.018 171 S CB 0.890 64.138 63.200 0.079 0.000 0.899 171 S HN 0.306 nan 8.310 nan 0.000 0.542 172 R N 0.835 121.372 120.500 0.062 0.000 2.317 172 R HA 0.082 4.422 4.340 0.000 0.000 0.208 172 R C 0.269 176.621 176.300 0.087 0.000 0.914 172 R CA 0.316 56.453 56.100 0.062 0.000 1.060 172 R CB -0.073 30.255 30.300 0.047 0.000 1.015 172 R HN 0.689 nan 8.270 nan 0.000 0.498 173 T N -0.072 114.549 114.554 0.113 0.000 2.876 173 T HA 0.390 4.740 4.350 0.000 0.000 0.289 173 T C -2.324 172.489 174.700 0.188 0.000 1.014 173 T CA -1.960 60.247 62.100 0.177 0.000 0.986 173 T CB 2.086 71.079 68.868 0.208 0.000 1.021 173 T HN -0.054 nan 8.240 nan 0.000 0.458 174 P HA 0.224 nan 4.420 nan 0.000 0.261 174 P C -0.474 176.901 177.300 0.125 0.000 1.268 174 P CA -0.304 62.864 63.100 0.114 0.000 0.833 174 P CB 0.021 31.724 31.700 0.005 0.000 1.231 175 W N 1.829 123.191 121.300 0.103 0.000 2.287 175 W HA 0.331 4.991 4.660 0.001 0.000 0.313 175 W C 0.927 177.535 176.519 0.149 0.000 1.267 175 W CA 0.112 57.526 57.345 0.116 0.000 1.201 175 W CB 0.662 30.150 29.460 0.046 0.000 1.196 175 W HN -0.183 nan 8.180 nan 0.000 0.536 176 R N 1.848 122.618 120.500 0.449 0.000 2.817 176 R HA 0.291 4.632 4.340 0.000 0.000 0.268 176 R C -1.270 175.195 176.300 0.274 0.000 1.027 176 R CA -1.490 54.755 56.100 0.241 0.000 0.928 176 R CB 1.420 31.698 30.300 -0.036 0.000 1.228 176 R HN 0.371 nan 8.270 nan 0.000 0.469 177 N N 0.330 119.079 118.700 0.081 0.000 2.479 177 N HA 0.210 4.951 4.740 0.000 0.000 0.261 177 N C -1.360 174.127 175.510 -0.038 0.000 0.979 177 N CA -0.343 52.754 53.050 0.078 0.000 0.930 177 N CB 1.209 39.723 38.487 0.045 0.000 1.172 177 N HN 0.253 nan 8.380 nan 0.000 0.499 178 V N 5.679 125.601 119.914 0.015 0.000 2.408 178 V HA 0.145 4.266 4.120 0.000 0.000 0.267 178 V C 1.459 177.541 176.094 -0.019 0.000 1.047 178 V CA -0.044 62.211 62.300 -0.074 0.000 0.937 178 V CB 0.785 32.596 31.823 -0.020 0.000 0.999 178 V HN 0.770 nan 8.190 nan 0.000 0.472 179 M N 4.412 123.984 119.600 -0.046 0.000 2.435 179 M HA 0.164 4.645 4.480 0.000 0.000 0.265 179 M C 0.600 176.973 176.300 0.122 0.000 1.104 179 M CA 0.942 56.257 55.300 0.026 0.000 1.140 179 M CB 0.060 32.676 32.600 0.027 0.000 1.372 179 M HN 0.904 nan 8.290 nan 0.000 0.456 180 H N -1.937 117.157 119.070 0.038 0.000 3.005 180 H HA 0.557 5.113 4.556 0.000 0.000 0.311 180 H C -2.015 173.346 175.328 0.055 0.000 1.366 180 H CA -1.099 54.978 56.048 0.048 0.000 1.210 180 H CB 1.411 31.208 29.762 0.058 0.000 1.894 180 H HN 0.120 nan 8.280 nan 0.000 0.520 181 I N 2.114 122.848 120.570 0.275 0.000 2.680 181 I HA 0.371 4.541 4.170 0.000 0.000 0.291 181 I C -2.015 174.238 176.117 0.227 0.000 1.244 181 I CA -0.356 61.055 61.300 0.184 0.000 1.042 181 I CB 2.266 40.286 38.000 0.033 0.000 1.277 181 I HN 0.819 nan 8.210 nan 0.000 0.423 182 N N 5.207 124.076 118.700 0.281 0.000 2.264 182 N HA 0.716 5.456 4.740 0.000 0.000 0.288 182 N C -2.145 173.563 175.510 0.331 0.000 1.094 182 N CA -0.466 52.814 53.050 0.383 0.000 0.817 182 N CB 2.442 41.107 38.487 0.296 0.000 1.604 182 N HN 0.259 nan 8.380 nan 0.000 0.473 183 V N 1.877 122.062 119.914 0.452 0.000 2.483 183 V HA 0.651 4.771 4.120 0.000 0.000 0.297 183 V C -0.502 175.668 176.094 0.128 0.000 1.027 183 V CA -0.545 61.898 62.300 0.239 0.000 0.855 183 V CB 1.304 33.247 31.823 0.199 0.000 0.995 183 V HN 0.874 nan 8.190 nan 0.000 0.424 184 T N 1.726 116.349 114.554 0.115 0.000 2.909 184 T HA 0.687 5.037 4.350 0.000 0.000 0.299 184 T C -0.701 174.034 174.700 0.059 0.000 1.073 184 T CA -0.895 61.221 62.100 0.026 0.000 0.999 184 T CB 2.223 71.097 68.868 0.010 0.000 1.098 184 T HN 0.643 nan 8.240 nan 0.000 0.477 185 R N 0.788 121.258 120.500 -0.050 0.000 2.368 185 R HA 0.503 4.843 4.340 0.000 0.000 0.302 185 R C -1.193 175.001 176.300 -0.178 0.000 1.002 185 R CA -0.560 55.540 56.100 0.001 0.000 0.929 185 R CB 0.498 30.799 30.300 0.001 0.000 1.073 185 R HN 0.854 nan 8.270 nan 0.000 0.464 186 H N 2.853 121.999 119.070 0.127 0.000 2.854 186 H HA 0.296 4.852 4.556 0.000 0.000 0.275 186 H C 0.697 176.151 175.328 0.211 0.000 1.198 186 H CA 0.441 56.576 56.048 0.145 0.000 1.489 186 H CB 1.633 31.479 29.762 0.140 0.000 1.519 186 H HN 1.061 nan 8.280 nan 0.000 0.503 187 G N 3.535 112.454 108.800 0.199 0.000 2.583 187 G HA2 -0.307 3.653 3.960 0.000 0.000 0.292 187 G HA3 -0.307 3.653 3.960 0.000 0.000 0.292 187 G C -1.225 173.735 174.900 0.100 0.000 1.203 187 G CA 0.072 45.273 45.100 0.167 0.000 0.987 187 G HN 0.574 nan 8.290 nan 0.000 0.554 188 P HA 0.207 nan 4.420 nan 0.000 0.249 188 P C -0.221 176.883 177.300 -0.327 0.000 1.229 188 P CA 0.602 63.562 63.100 -0.232 0.000 0.788 188 P CB 0.024 31.476 31.700 -0.414 0.000 1.072 189 Y N -0.512 119.850 120.300 0.104 0.000 2.352 189 Y HA 0.388 4.939 4.550 0.002 0.000 0.326 189 Y C 0.713 176.704 175.900 0.152 0.000 1.166 189 Y CA -0.967 57.221 58.100 0.147 0.000 1.182 189 Y CB 1.462 40.031 38.460 0.181 0.000 1.216 189 Y HN -0.380 nan 8.280 nan 0.000 0.474 190 V N 3.625 123.717 119.914 0.296 0.000 2.487 190 V HA 0.471 4.591 4.120 0.000 0.000 0.298 190 V C -0.813 175.439 176.094 0.264 0.000 1.028 190 V CA -0.880 61.558 62.300 0.230 0.000 0.860 190 V CB 1.671 33.574 31.823 0.133 0.000 0.991 190 V HN 0.515 nan 8.190 nan 0.000 0.427 191 V N 5.536 125.606 119.914 0.260 0.000 2.448 191 V HA 0.479 4.599 4.120 0.000 0.000 0.295 191 V C -0.235 175.985 176.094 0.210 0.000 1.025 191 V CA -0.631 61.804 62.300 0.226 0.000 0.859 191 V CB 2.067 33.993 31.823 0.172 0.000 0.988 191 V HN 0.610 nan 8.190 nan 0.000 0.431 192 V N 3.747 123.794 119.914 0.222 0.000 2.394 192 V HA 0.458 4.578 4.120 0.000 0.000 0.282 192 V C -0.369 175.840 176.094 0.192 0.000 1.031 192 V CA -0.369 62.040 62.300 0.182 0.000 0.881 192 V CB 1.720 33.616 31.823 0.122 0.000 0.982 192 V HN 0.885 nan 8.190 nan 0.000 0.451 193 D N 4.790 125.305 120.400 0.192 0.000 2.481 193 D HA 0.507 5.147 4.640 0.000 0.000 0.246 193 D C -1.088 175.331 176.300 0.199 0.000 1.109 193 D CA -0.228 53.904 54.000 0.221 0.000 0.845 193 D CB 1.693 42.646 40.800 0.254 0.000 1.160 193 D HN 0.550 nan 8.370 nan 0.000 0.534 194 I N 2.561 123.204 120.570 0.121 0.000 2.619 194 I HA 0.434 4.604 4.170 0.000 0.000 0.292 194 I C -1.593 174.516 176.117 -0.012 0.000 1.100 194 I CA -0.764 60.536 61.300 0.001 0.000 1.043 194 I CB 1.779 39.815 38.000 0.060 0.000 1.239 194 I HN 0.176 nan 8.210 nan 0.000 0.420 195 K N 6.332 126.555 120.400 -0.295 0.000 2.378 195 K HA 0.887 5.207 4.320 0.000 0.000 0.252 195 K C -1.753 174.764 176.600 -0.138 0.000 0.931 195 K CA -0.432 55.756 56.287 -0.166 0.000 0.794 195 K CB 2.097 34.333 32.500 -0.440 0.000 1.181 195 K HN 0.742 nan 8.250 nan 0.000 0.425 196 A N 1.974 124.698 122.820 -0.160 0.000 2.593 196 A HA 0.286 4.606 4.320 0.000 0.000 0.290 196 A C 0.074 177.466 177.584 -0.320 0.000 1.126 196 A CA -0.733 51.044 52.037 -0.432 0.000 0.695 196 A CB 1.039 19.401 19.000 -1.063 0.000 1.290 196 A HN 0.904 nan 8.150 nan 0.000 0.414 197 N N 0.475 119.017 118.700 -0.263 0.000 2.120 197 N HA 0.205 4.945 4.740 0.000 0.000 0.188 197 N C 0.467 175.879 175.510 -0.163 0.000 1.024 197 N CA 1.810 54.769 53.050 -0.151 0.000 0.852 197 N CB -0.304 38.132 38.487 -0.085 0.000 1.003 197 N HN 1.578 nan 8.380 nan 0.000 0.424 198 A N -1.536 121.106 122.820 -0.297 0.000 2.601 198 A HA 0.666 4.986 4.320 0.000 0.000 0.291 198 A C -1.926 175.396 177.584 -0.437 0.000 1.075 198 A CA -0.851 51.074 52.037 -0.186 0.000 0.671 198 A CB 0.475 19.445 19.000 -0.050 0.000 1.277 198 A HN 0.066 nan 8.150 nan 0.000 0.417 199 F N 0.234 120.159 119.950 -0.041 0.000 2.540 199 F HA 0.562 5.089 4.527 0.000 0.000 0.317 199 F C 0.651 176.423 175.800 -0.046 0.000 1.104 199 F CA -0.614 57.327 58.000 -0.098 0.000 0.913 199 F CB 2.204 41.121 39.000 -0.139 0.000 1.170 199 F HN 0.621 nan 8.300 nan 0.000 0.450 200 V N -0.704 119.279 119.914 0.115 0.000 3.264 200 V HA 0.281 4.402 4.120 0.000 0.000 0.304 200 V C 0.473 176.642 176.094 0.124 0.000 1.086 200 V CA -0.722 61.651 62.300 0.121 0.000 1.090 200 V CB 0.693 32.587 31.823 0.118 0.000 1.112 200 V HN 0.827 nan 8.190 nan 0.000 0.472 201 H N 1.789 120.874 119.070 0.025 0.000 3.107 201 H HA 0.068 4.624 4.556 0.000 0.000 0.301 201 H C 0.798 176.129 175.328 0.005 0.000 0.981 201 H CA 1.660 57.680 56.048 -0.046 0.000 1.443 201 H CB -0.388 29.298 29.762 -0.127 0.000 1.479 201 H HN 1.044 nan 8.280 nan 0.000 0.564 202 H N 2.176 120.936 119.070 -0.516 0.000 2.958 202 H HA -0.247 4.309 4.556 0.001 0.000 0.274 202 H C 1.854 177.075 175.328 -0.179 0.000 1.184 202 H CA 0.531 56.364 56.048 -0.358 0.000 1.143 202 H CB -0.735 28.869 29.762 -0.262 0.000 1.297 202 H HN 0.683 nan 8.280 nan 0.000 0.356 203 M N 0.074 119.664 119.600 -0.017 0.000 2.108 203 M HA -0.161 4.320 4.480 0.000 0.000 0.261 203 M C 1.893 178.119 176.300 -0.123 0.000 1.066 203 M CA 2.172 57.470 55.300 -0.003 0.000 1.107 203 M CB 0.034 32.660 32.600 0.044 0.000 1.356 203 M HN 0.221 nan 8.290 nan 0.000 0.406 204 V N 0.511 120.249 119.914 -0.294 0.000 2.270 204 V HA -0.259 3.861 4.120 0.000 0.000 0.245 204 V C 2.327 178.237 176.094 -0.306 0.000 1.043 204 V CA 2.136 64.207 62.300 -0.381 0.000 1.014 204 V CB -0.816 30.604 31.823 -0.673 0.000 0.645 204 V HN 0.501 nan 8.190 nan 0.000 0.447 205 R N 0.131 120.460 120.500 -0.285 0.000 2.148 205 R HA -0.090 4.251 4.340 0.000 0.000 0.227 205 R C 2.211 178.401 176.300 -0.184 0.000 1.103 205 R CA 1.271 57.207 56.100 -0.273 0.000 0.983 205 R CB -0.332 29.809 30.300 -0.266 0.000 0.874 205 R HN 0.524 nan 8.270 nan 0.000 0.451 206 N N 0.767 119.418 118.700 -0.082 0.000 2.142 206 N HA -0.104 4.636 4.740 0.000 0.000 0.186 206 N C 1.771 177.340 175.510 0.099 0.000 1.023 206 N CA 1.184 54.277 53.050 0.071 0.000 0.852 206 N CB -0.096 38.501 38.487 0.184 0.000 0.998 206 N HN 0.184 nan 8.380 nan 0.000 0.424 207 I N 0.316 120.820 120.570 -0.110 0.000 2.179 207 I HA -0.211 3.959 4.170 0.000 0.000 0.242 207 I C 2.034 178.013 176.117 -0.230 0.000 1.088 207 I CA 0.760 61.841 61.300 -0.366 0.000 1.357 207 I CB -0.183 37.516 38.000 -0.501 0.000 1.051 207 I HN -0.086 nan 8.210 nan 0.000 0.409 208 V N 0.931 120.688 119.914 -0.262 0.000 2.343 208 V HA -0.214 3.906 4.120 0.000 0.000 0.247 208 V C 2.578 178.553 176.094 -0.199 0.000 1.051 208 V CA 2.143 64.253 62.300 -0.316 0.000 1.036 208 V CB -1.387 30.028 31.823 -0.681 0.000 0.654 208 V HN 0.584 nan 8.190 nan 0.000 0.451 209 G N -0.581 108.143 108.800 -0.127 0.000 2.440 209 G HA2 -0.253 3.707 3.960 0.000 0.000 0.218 209 G HA3 -0.253 3.707 3.960 0.000 0.000 0.218 209 G C 1.851 176.818 174.900 0.111 0.000 1.154 209 G CA 1.294 46.397 45.100 0.006 0.000 0.767 209 G HN 0.522 nan 8.290 nan 0.000 0.552 210 S N 0.321 116.115 115.700 0.156 0.000 2.387 210 S HA 0.059 4.529 4.470 0.000 0.000 0.226 210 S C 2.287 177.041 174.600 0.258 0.000 1.026 210 S CA 0.537 58.920 58.200 0.305 0.000 0.972 210 S CB -0.205 63.138 63.200 0.238 0.000 0.814 210 S HN 0.298 nan 8.310 nan 0.000 0.477 211 L N 0.934 122.203 121.223 0.076 0.000 2.127 211 L HA -0.137 4.203 4.340 0.000 0.000 0.211 211 L C 2.410 179.276 176.870 -0.007 0.000 1.089 211 L CA 1.085 55.944 54.840 0.033 0.000 0.757 211 L CB -0.548 41.483 42.059 -0.046 0.000 0.899 211 L HN 0.368 nan 8.230 nan 0.000 0.434 212 M N -1.035 118.525 119.600 -0.068 0.000 2.117 212 M HA -0.180 4.300 4.480 0.000 0.000 0.262 212 M C 2.181 178.430 176.300 -0.084 0.000 1.065 212 M CA 1.481 56.639 55.300 -0.237 0.000 1.114 212 M CB -0.323 32.076 32.600 -0.336 0.000 1.361 212 M HN 0.129 nan 8.290 nan 0.000 0.408 213 E N 0.057 120.315 120.200 0.097 0.000 2.106 213 E HA -0.110 4.240 4.350 0.000 0.000 0.192 213 E C 2.267 178.886 176.600 0.031 0.000 0.984 213 E CA 1.158 57.616 56.400 0.096 0.000 0.806 213 E CB -0.498 29.255 29.700 0.088 0.000 0.750 213 E HN 0.342 nan 8.360 nan 0.000 0.458 214 V N 0.995 120.964 119.914 0.092 0.000 2.295 214 V HA -0.195 3.926 4.120 0.000 0.000 0.246 214 V C 2.422 178.507 176.094 -0.015 0.000 1.049 214 V CA 2.056 64.379 62.300 0.039 0.000 1.024 214 V CB -1.078 30.812 31.823 0.112 0.000 0.648 214 V HN 0.336 nan 8.190 nan 0.000 0.447 215 G N -0.548 108.251 108.800 -0.003 0.000 2.432 215 G HA2 -0.152 3.808 3.960 0.000 0.000 0.219 215 G HA3 -0.152 3.808 3.960 0.000 0.000 0.219 215 G C 1.541 176.516 174.900 0.126 0.000 1.135 215 G CA 0.869 45.980 45.100 0.019 0.000 0.767 215 G HN 0.634 nan 8.290 nan 0.000 0.550 216 A N -0.705 122.185 122.820 0.117 0.000 2.238 216 A HA 0.318 4.639 4.320 0.000 0.000 0.208 216 A C 1.096 178.838 177.584 0.262 0.000 1.177 216 A CA 0.994 53.160 52.037 0.214 0.000 0.804 216 A CB -0.326 18.852 19.000 0.297 0.000 0.823 216 A HN 0.504 nan 8.150 nan 0.000 0.482 217 H N -1.967 117.108 119.070 0.009 0.000 3.022 217 H HA -0.155 4.402 4.556 0.002 0.000 0.258 217 H C 0.851 176.151 175.328 -0.046 0.000 1.212 217 H CA 0.992 57.030 56.048 -0.015 0.000 1.126 217 H CB -2.355 27.404 29.762 -0.005 0.000 1.267 217 H HN 0.773 nan 8.280 nan 0.000 0.345 218 N N -0.281 118.431 118.700 0.020 0.000 2.409 218 N HA -0.028 4.712 4.740 0.000 0.000 0.179 218 N C 0.196 175.565 175.510 -0.234 0.000 1.032 218 N CA 0.508 53.512 53.050 -0.077 0.000 0.898 218 N CB 0.319 38.766 38.487 -0.067 0.000 0.971 218 N HN 0.264 nan 8.380 nan 0.000 0.441 219 Q N -0.111 119.517 119.800 -0.286 0.000 2.421 219 Q HA 0.395 4.735 4.340 0.000 0.000 0.280 219 Q C -2.680 173.183 176.000 -0.228 0.000 1.085 219 Q CA -1.820 53.703 55.803 -0.466 0.000 0.807 219 Q CB 2.174 30.344 28.738 -0.946 0.000 1.405 219 Q HN -0.036 nan 8.270 nan 0.000 0.419 220 P HA 0.061 nan 4.420 nan 0.000 0.274 220 P C 0.340 177.651 177.300 0.018 0.000 1.246 220 P CA -0.025 63.039 63.100 -0.059 0.000 0.795 220 P CB 1.147 32.840 31.700 -0.012 0.000 1.006 221 E N 0.950 121.138 120.200 -0.021 0.000 2.130 221 E HA -0.194 4.156 4.350 0.000 0.000 0.196 221 E C 1.523 178.162 176.600 0.064 0.000 0.998 221 E CA 1.893 58.297 56.400 0.007 0.000 0.806 221 E CB -0.227 29.459 29.700 -0.023 0.000 0.738 221 E HN 0.487 nan 8.360 nan 0.000 0.459 222 S N -0.786 114.959 115.700 0.075 0.000 2.607 222 S HA -0.094 4.376 4.470 0.000 0.000 0.224 222 S C 1.341 176.039 174.600 0.163 0.000 0.969 222 S CA 0.055 58.309 58.200 0.090 0.000 0.927 222 S CB -0.387 62.853 63.200 0.067 0.000 0.772 222 S HN 0.483 nan 8.310 nan 0.000 0.533 223 W N 2.541 123.838 121.300 -0.005 0.000 2.350 223 W HA 0.009 4.670 4.660 0.001 0.000 0.289 223 W C 1.471 178.015 176.519 0.042 0.000 1.215 223 W CA 0.439 57.791 57.345 0.010 0.000 1.236 223 W CB -0.278 29.189 29.460 0.012 0.000 1.130 223 W HN 0.224 nan 8.180 nan 0.000 0.541 224 I N 0.358 120.986 120.570 0.096 0.000 2.252 224 I HA -0.205 3.966 4.170 0.000 0.000 0.245 224 I C 2.476 178.582 176.117 -0.019 0.000 1.102 224 I CA 1.566 62.866 61.300 -0.000 0.000 1.385 224 I CB -2.034 35.983 38.000 0.029 0.000 1.064 224 I HN 0.022 nan 8.210 nan 0.000 0.414 225 A N 0.507 123.325 122.820 -0.004 0.000 1.902 225 A HA -0.241 4.080 4.320 0.000 0.000 0.217 225 A C 2.379 179.934 177.584 -0.048 0.000 1.181 225 A CA 1.789 53.812 52.037 -0.023 0.000 0.623 225 A CB -0.694 18.303 19.000 -0.005 0.000 0.818 225 A HN 0.481 nan 8.150 nan 0.000 0.443 226 E N -0.249 119.931 120.200 -0.033 0.000 2.058 226 E HA -0.178 4.172 4.350 0.000 0.000 0.194 226 E C 1.958 178.467 176.600 -0.153 0.000 0.997 226 E CA 1.229 57.601 56.400 -0.046 0.000 0.801 226 E CB -0.207 29.530 29.700 0.062 0.000 0.746 226 E HN 0.625 nan 8.360 nan 0.000 0.450 227 L N 0.412 121.447 121.223 -0.312 0.000 2.083 227 L HA -0.191 4.150 4.340 0.000 0.000 0.209 227 L C 2.600 179.273 176.870 -0.329 0.000 1.083 227 L CA 0.373 54.954 54.840 -0.431 0.000 0.752 227 L CB -0.302 41.335 42.059 -0.705 0.000 0.899 227 L HN 0.268 nan 8.230 nan 0.000 0.433 228 L N 0.052 121.161 121.223 -0.191 0.000 1.989 228 L HA -0.194 4.146 4.340 0.000 0.000 0.211 228 L C 2.654 179.401 176.870 -0.205 0.000 1.071 228 L CA 2.139 56.877 54.840 -0.170 0.000 0.749 228 L CB -0.673 41.316 42.059 -0.116 0.000 0.890 228 L HN 0.167 nan 8.230 nan 0.000 0.431 229 A N -0.819 121.910 122.820 -0.152 0.000 1.902 229 A HA -0.073 4.247 4.320 0.000 0.000 0.217 229 A C 2.314 179.826 177.584 -0.120 0.000 1.181 229 A CA 1.614 53.579 52.037 -0.120 0.000 0.623 229 A CB -1.097 17.858 19.000 -0.076 0.000 0.818 229 A HN 0.527 nan 8.150 nan 0.000 0.443 230 A N -1.263 121.478 122.820 -0.133 0.000 2.209 230 A HA 0.158 4.478 4.320 0.000 0.000 0.212 230 A C 1.087 178.584 177.584 -0.144 0.000 1.158 230 A CA 0.927 52.893 52.037 -0.118 0.000 0.742 230 A CB -0.503 18.436 19.000 -0.103 0.000 0.790 230 A HN 0.493 nan 8.150 nan 0.000 0.472 231 K N -0.025 120.259 120.400 -0.193 0.000 3.311 231 K HA -0.198 4.122 4.320 0.000 0.000 0.270 231 K C -0.959 175.540 176.600 -0.168 0.000 0.927 231 K CA 1.002 57.172 56.287 -0.195 0.000 0.706 231 K CB -1.080 31.331 32.500 -0.149 0.000 1.418 231 K HN 0.581 nan 8.250 nan 0.000 0.459 232 D N -0.239 120.041 120.400 -0.200 0.000 2.616 232 D HA 0.145 4.785 4.640 0.000 0.000 0.238 232 D C 0.458 176.645 176.300 -0.189 0.000 1.354 232 D CA -0.615 53.294 54.000 -0.152 0.000 0.970 232 D CB 1.015 41.752 40.800 -0.104 0.000 1.369 232 D HN 0.080 nan 8.370 nan 0.000 0.585 233 R N 1.635 122.037 120.500 -0.164 0.000 2.152 233 R HA -0.105 4.236 4.340 0.000 0.000 0.232 233 R C 1.525 177.762 176.300 -0.105 0.000 1.117 233 R CA 1.840 57.839 56.100 -0.168 0.000 0.981 233 R CB -0.115 30.125 30.300 -0.099 0.000 0.870 233 R HN 0.591 nan 8.270 nan 0.000 0.451 234 T N -1.285 113.231 114.554 -0.064 0.000 2.929 234 T HA -0.082 4.269 4.350 0.000 0.000 0.271 234 T C 1.707 176.400 174.700 -0.011 0.000 1.085 234 T CA 0.599 62.684 62.100 -0.024 0.000 1.125 234 T CB -0.049 68.813 68.868 -0.010 0.000 0.874 234 T HN 0.043 nan 8.240 nan 0.000 0.494 235 L N 0.890 122.088 121.223 -0.042 0.000 2.492 235 L HA 0.504 4.845 4.340 0.000 0.000 0.223 235 L C 1.540 178.437 176.870 0.044 0.000 1.132 235 L CA -0.205 54.644 54.840 0.015 0.000 0.850 235 L CB -1.834 40.221 42.059 -0.007 0.000 0.966 235 L HN 0.462 nan 8.230 nan 0.000 0.454 236 A N -0.383 122.384 122.820 -0.088 0.000 2.264 236 A HA 0.728 5.048 4.320 0.000 0.000 0.304 236 A C 0.539 178.191 177.584 0.113 0.000 1.100 236 A CA -0.049 51.914 52.037 -0.124 0.000 0.839 236 A CB 0.488 19.279 19.000 -0.348 0.000 1.121 236 A HN 0.216 nan 8.150 nan 0.000 0.496 237 A N 0.206 123.178 122.820 0.253 0.000 2.475 237 A HA 0.515 4.836 4.320 0.000 0.000 0.239 237 A C 0.955 178.627 177.584 0.146 0.000 1.087 237 A CA 0.297 52.491 52.037 0.261 0.000 0.779 237 A CB -0.501 18.700 19.000 0.335 0.000 1.036 237 A HN 2.252 nan 8.150 nan 0.000 0.506 238 A N 0.861 123.755 122.820 0.122 0.000 2.466 238 A HA 0.469 4.789 4.320 0.000 0.000 0.238 238 A C 0.834 178.459 177.584 0.068 0.000 1.074 238 A CA 0.374 52.462 52.037 0.084 0.000 0.774 238 A CB -0.571 18.473 19.000 0.073 0.000 1.015 238 A HN 0.990 nan 8.150 nan 0.000 0.498 239 T N 1.998 116.575 114.554 0.038 0.000 2.908 239 T HA 0.377 4.727 4.350 0.000 0.000 0.301 239 T C 0.782 175.470 174.700 -0.021 0.000 1.019 239 T CA 0.627 62.716 62.100 -0.018 0.000 1.152 239 T CB 0.219 69.046 68.868 -0.068 0.000 0.966 239 T HN 1.073 nan 8.240 nan 0.000 0.540 240 A N 4.182 126.969 122.820 -0.055 0.000 2.425 240 A HA 0.285 4.605 4.320 0.000 0.000 0.242 240 A C 0.635 178.254 177.584 0.058 0.000 1.077 240 A CA -0.434 51.599 52.037 -0.007 0.000 0.781 240 A CB 0.152 19.041 19.000 -0.185 0.000 1.020 240 A HN 0.829 nan 8.150 nan 0.000 0.494 241 K N 0.470 120.973 120.400 0.171 0.000 2.380 241 K HA 0.220 4.540 4.320 0.000 0.000 0.267 241 K C 1.287 177.982 176.600 0.157 0.000 0.990 241 K CA 0.379 56.752 56.287 0.143 0.000 0.946 241 K CB 0.468 33.064 32.500 0.159 0.000 0.937 241 K HN 0.724 nan 8.250 nan 0.000 0.491 242 A N 2.406 125.249 122.820 0.038 0.000 1.968 242 A HA -0.154 4.166 4.320 0.000 0.000 0.217 242 A C 1.814 179.352 177.584 -0.076 0.000 1.169 242 A CA 1.310 53.334 52.037 -0.022 0.000 0.638 242 A CB -0.373 18.582 19.000 -0.075 0.000 0.812 242 A HN 0.894 nan 8.150 nan 0.000 0.446 243 E N -0.096 120.083 120.200 -0.035 0.000 2.338 243 E HA -0.085 4.265 4.350 0.000 0.000 0.197 243 E C 1.549 178.145 176.600 -0.007 0.000 1.007 243 E CA 1.172 57.565 56.400 -0.011 0.000 0.849 243 E CB -0.596 29.142 29.700 0.063 0.000 0.774 243 E HN 0.433 nan 8.360 nan 0.000 0.506 244 G N 1.332 110.003 108.800 -0.216 0.000 2.985 244 G HA2 0.138 4.098 3.960 0.000 0.000 0.209 244 G HA3 0.138 4.098 3.960 0.000 0.000 0.209 244 G C 0.324 174.919 174.900 -0.509 0.000 1.165 244 G CA -0.340 44.498 45.100 -0.437 0.000 0.776 244 G HN 0.161 nan 8.290 nan 0.000 0.541 245 L N 0.737 121.750 121.223 -0.349 0.000 2.292 245 L HA 0.648 4.988 4.340 0.000 0.000 0.284 245 L C -1.502 175.284 176.870 -0.140 0.000 1.065 245 L CA -1.601 53.190 54.840 -0.082 0.000 0.806 245 L CB 0.837 42.914 42.059 0.031 0.000 1.175 245 L HN 0.087 nan 8.230 nan 0.000 0.431 246 Y N 4.799 125.160 120.300 0.101 0.000 2.391 246 Y HA 0.460 5.010 4.550 0.000 0.000 0.341 246 Y C -0.496 175.421 175.900 0.028 0.000 0.965 246 Y CA -0.954 57.179 58.100 0.055 0.000 1.067 246 Y CB 1.812 40.259 38.460 -0.022 0.000 1.199 246 Y HN 0.487 nan 8.280 nan 0.000 0.450 247 L N 5.437 126.657 121.223 -0.005 0.000 2.325 247 L HA 0.308 4.648 4.340 0.000 0.000 0.284 247 L C 0.440 177.176 176.870 -0.224 0.000 1.089 247 L CA 0.111 54.722 54.840 -0.382 0.000 0.836 247 L CB 0.365 42.216 42.059 -0.347 0.000 1.184 247 L HN 0.657 nan 8.230 nan 0.000 0.444 248 V N 2.336 122.120 119.914 -0.217 0.000 3.645 248 V HA 0.791 4.912 4.120 0.000 0.000 0.275 248 V C 0.544 176.604 176.094 -0.057 0.000 1.356 248 V CA 0.517 62.765 62.300 -0.086 0.000 1.051 248 V CB -0.405 31.396 31.823 -0.036 0.000 0.828 248 V HN 0.935 nan 8.190 nan 0.000 0.441 249 A N -0.396 122.368 122.820 -0.093 0.000 2.594 249 A HA 0.786 5.106 4.320 0.000 0.000 0.296 249 A C -1.340 176.220 177.584 -0.041 0.000 1.061 249 A CA -0.336 51.695 52.037 -0.010 0.000 0.689 249 A CB 1.991 21.009 19.000 0.030 0.000 1.280 249 A HN 0.515 nan 8.150 nan 0.000 0.406 250 V N 2.004 121.928 119.914 0.018 0.000 2.588 250 V HA 0.455 4.575 4.120 0.000 0.000 0.304 250 V C -1.145 174.883 176.094 -0.110 0.000 1.042 250 V CA -0.707 61.548 62.300 -0.076 0.000 0.877 250 V CB 1.980 33.769 31.823 -0.057 0.000 0.996 250 V HN 0.896 nan 8.190 nan 0.000 0.425 251 D N 2.959 123.239 120.400 -0.200 0.000 2.210 251 D HA 0.602 5.242 4.640 0.000 0.000 0.249 251 D C -0.963 175.137 176.300 -0.333 0.000 1.078 251 D CA 0.326 54.249 54.000 -0.128 0.000 0.875 251 D CB 1.269 42.044 40.800 -0.043 0.000 1.175 251 D HN 0.422 nan 8.370 nan 0.000 0.440 252 Y N 0.076 120.469 120.300 0.156 0.000 2.581 252 Y HA 0.372 4.922 4.550 0.000 0.000 0.345 252 Y C -1.956 174.086 175.900 0.236 0.000 1.036 252 Y CA -2.303 55.935 58.100 0.230 0.000 1.042 252 Y CB 1.090 39.752 38.460 0.336 0.000 1.289 252 Y HN 0.179 nan 8.280 nan 0.000 0.471 253 P HA 0.009 nan 4.420 nan 0.000 0.265 253 P C 0.059 177.493 177.300 0.223 0.000 1.187 253 P CA 0.280 63.540 63.100 0.267 0.000 0.766 253 P CB 0.826 32.645 31.700 0.198 0.000 0.820 254 D N 2.079 122.538 120.400 0.097 0.000 2.263 254 D HA -0.145 4.495 4.640 0.000 0.000 0.208 254 D C 1.798 178.093 176.300 -0.008 0.000 0.971 254 D CA 0.929 54.961 54.000 0.054 0.000 0.867 254 D CB -0.150 40.665 40.800 0.026 0.000 0.929 254 D HN 0.549 nan 8.370 nan 0.000 0.492 255 R N 0.135 120.573 120.500 -0.103 0.000 2.200 255 R HA -0.165 4.176 4.340 0.000 0.000 0.234 255 R C 1.405 177.573 176.300 -0.221 0.000 1.127 255 R CA 1.012 56.990 56.100 -0.204 0.000 0.989 255 R CB -0.765 29.340 30.300 -0.326 0.000 0.869 255 R HN 0.230 nan 8.270 nan 0.000 0.459 256 Y N 1.037 121.354 120.300 0.028 0.000 2.519 256 Y HA 0.028 4.578 4.550 0.000 0.000 0.287 256 Y C 0.289 176.126 175.900 -0.104 0.000 1.128 256 Y CA 0.376 58.453 58.100 -0.038 0.000 1.282 256 Y CB -0.186 38.270 38.460 -0.007 0.000 1.027 256 Y HN 0.132 nan 8.280 nan 0.000 0.551 257 D N 0.479 120.904 120.400 0.041 0.000 2.686 257 D HA -0.205 4.435 4.640 0.000 0.000 0.235 257 D C -0.748 175.473 176.300 -0.132 0.000 1.160 257 D CA 0.374 54.350 54.000 -0.040 0.000 0.645 257 D CB -1.153 39.614 40.800 -0.055 0.000 1.039 257 D HN 0.230 nan 8.370 nan 0.000 0.423 258 L N -0.060 121.078 121.223 -0.143 0.000 2.395 258 L HA 0.451 4.791 4.340 0.000 0.000 0.269 258 L C -1.279 175.304 176.870 -0.479 0.000 1.133 258 L CA -1.818 52.785 54.840 -0.394 0.000 0.812 258 L CB 0.238 42.098 42.059 -0.332 0.000 1.125 258 L HN -0.004 nan 8.230 nan 0.000 0.452 259 P HA 0.061 nan 4.420 nan 0.000 0.268 259 P C -1.097 175.917 177.300 -0.476 0.000 1.208 259 P CA 0.008 62.664 63.100 -0.740 0.000 0.777 259 P CB 0.357 31.334 31.700 -1.205 0.000 0.875 260 K N 2.106 122.380 120.400 -0.210 0.000 2.842 260 K HA 0.274 4.594 4.320 0.000 0.000 0.176 260 K C -2.128 174.474 176.600 0.002 0.000 1.080 260 K CA -1.211 55.049 56.287 -0.046 0.000 0.954 260 K CB 0.608 33.100 32.500 -0.013 0.000 1.203 260 K HN 0.450 nan 8.250 nan 0.000 0.611 261 P HA 0.275 nan 4.420 nan 0.000 0.275 261 P C -2.634 174.708 177.300 0.071 0.000 1.266 261 P CA -1.288 61.858 63.100 0.077 0.000 0.793 261 P CB -0.204 31.586 31.700 0.150 0.000 1.074 262 P HA 0.136 nan 4.420 nan 0.000 0.265 262 P C 1.075 178.388 177.300 0.022 0.000 1.193 262 P CA 0.302 63.419 63.100 0.029 0.000 0.765 262 P CB 0.259 31.970 31.700 0.019 0.000 0.823 263 M N 1.449 121.053 119.600 0.006 0.000 2.156 263 M HA -0.033 4.448 4.480 0.000 0.000 0.264 263 M C 1.614 177.875 176.300 -0.064 0.000 1.067 263 M CA 1.834 57.127 55.300 -0.011 0.000 1.131 263 M CB -0.822 31.774 32.600 -0.007 0.000 1.368 263 M HN 0.768 nan 8.290 nan 0.000 0.416 264 G N 0.633 109.379 108.800 -0.091 0.000 2.591 264 G HA2 -0.275 3.685 3.960 0.000 0.000 0.298 264 G HA3 -0.275 3.685 3.960 0.000 0.000 0.298 264 G C -2.226 172.512 174.900 -0.270 0.000 1.195 264 G CA -0.121 44.873 45.100 -0.177 0.000 0.989 264 G HN 0.327 nan 8.290 nan 0.000 0.551 265 P HA 0.189 nan 4.420 nan 0.000 0.264 265 P C 1.503 178.521 177.300 -0.470 0.000 1.173 265 P CA 1.375 64.162 63.100 -0.522 0.000 0.761 265 P CB 0.123 31.236 31.700 -0.978 0.000 0.794 266 L N 0.694 121.667 121.223 -0.417 0.000 6.519 266 L HA -0.364 3.976 4.340 0.000 0.000 0.053 266 L C 1.860 178.478 176.870 -0.420 0.000 1.992 266 L CA 1.289 55.789 54.840 -0.566 0.000 1.661 266 L CB -1.989 39.498 42.059 -0.953 0.000 2.744 266 L HN 0.281 nan 8.230 nan 0.000 1.041 267 F N 0.419 120.273 119.950 -0.161 0.000 2.771 267 F HA 0.221 4.748 4.527 -0.000 0.000 0.299 267 F C 1.283 177.000 175.800 -0.137 0.000 1.177 267 F CA 0.062 57.986 58.000 -0.126 0.000 1.450 267 F CB -0.803 38.133 39.000 -0.107 0.000 1.114 267 F HN 0.052 nan 8.300 nan 0.000 0.587 268 L N 0.598 121.758 121.223 -0.104 0.000 2.461 268 L HA 0.306 4.646 4.340 0.000 0.000 0.272 268 L C 0.853 177.693 176.870 -0.050 0.000 1.197 268 L CA -0.656 54.109 54.840 -0.126 0.000 0.836 268 L CB 0.239 42.158 42.059 -0.233 0.000 1.105 268 L HN 0.106 nan 8.230 nan 0.000 0.477 269 A N 2.409 125.221 122.820 -0.012 0.000 2.332 269 A HA 0.247 4.568 4.320 0.000 0.000 0.258 269 A C -0.103 177.480 177.584 -0.000 0.000 1.087 269 A CA -0.648 51.394 52.037 0.008 0.000 0.802 269 A CB 0.268 19.287 19.000 0.030 0.000 1.042 269 A HN 0.718 nan 8.150 nan 0.000 0.489 270 D N 0.000 120.403 120.400 0.004 0.000 6.856 270 D HA 0.000 4.640 4.640 0.000 0.000 0.175 270 D CA 0.000 54.003 54.000 0.005 0.000 0.868 270 D CB 0.000 40.805 40.800 0.009 0.000 0.688 270 D HN 0.000 nan 8.370 nan 0.000 0.683