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 1w4r_1_H DATA FIRST_RESID 18 DATA SEQUENCE RGQIQVILGP MFSGKSTELM RRVRRFQIAQ YKCLVIKYAK DTRXXXXXXX DATA SEQUENCE XXXXXXEALP ACLLRDVAQE ALGVAVIGID EGQFFPDIVE FCEAMANAGK DATA SEQUENCE TVIVAALDGT FQRKPFGAIL NLVPLAESVV KLTAVCMECF REAAYTKRLG DATA SEQUENCE TEKEVEVIGG ADKYHSVCRL CYFK 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 18 R HA 0.000 nan 4.340 nan 0.000 0.208 18 R C 0.000 176.289 176.300 -0.019 0.000 0.893 18 R CA 0.000 56.102 56.100 0.004 0.000 0.921 18 R CB 0.000 30.304 30.300 0.007 0.000 0.687 19 G N 1.580 110.360 108.800 -0.034 0.000 2.527 19 G HA2 0.461 4.422 3.960 0.001 0.000 0.248 19 G HA3 0.461 4.422 3.960 0.001 0.000 0.248 19 G C -0.642 174.225 174.900 -0.054 0.000 1.231 19 G CA 0.096 45.161 45.100 -0.058 0.000 0.838 19 G HN 0.516 nan 8.290 nan 0.000 0.570 20 Q N -0.706 119.053 119.800 -0.069 0.000 2.687 20 Q HA 0.563 4.903 4.340 0.001 0.000 0.295 20 Q C -1.704 174.261 176.000 -0.057 0.000 0.920 20 Q CA -0.983 54.790 55.803 -0.051 0.000 0.766 20 Q CB 1.416 30.133 28.738 -0.034 0.000 1.467 20 Q HN 0.430 nan 8.270 nan 0.000 0.415 21 I N 1.260 121.807 120.570 -0.039 0.000 2.436 21 I HA 0.347 4.517 4.170 0.001 0.000 0.289 21 I C -0.841 175.265 176.117 -0.018 0.000 1.010 21 I CA -0.706 60.575 61.300 -0.031 0.000 1.098 21 I CB 2.085 40.072 38.000 -0.023 0.000 1.266 21 I HN 0.506 nan 8.210 nan 0.000 0.434 22 Q N 5.343 125.135 119.800 -0.014 0.000 2.333 22 Q HA 0.661 5.002 4.340 0.001 0.000 0.267 22 Q C -1.271 174.727 176.000 -0.004 0.000 1.012 22 Q CA -0.858 54.943 55.803 -0.003 0.000 0.824 22 Q CB 3.349 32.093 28.738 0.008 0.000 1.290 22 Q HN 0.388 nan 8.270 nan 0.000 0.449 23 V N 3.671 123.582 119.914 -0.006 0.000 2.495 23 V HA 0.485 4.605 4.120 0.001 0.000 0.298 23 V C -0.451 175.635 176.094 -0.013 0.000 1.031 23 V CA -0.644 61.650 62.300 -0.011 0.000 0.871 23 V CB 1.631 33.446 31.823 -0.014 0.000 0.988 23 V HN 0.673 nan 8.190 nan 0.000 0.432 24 I N 6.004 126.563 120.570 -0.018 0.000 2.428 24 I HA 0.407 4.577 4.170 0.001 0.000 0.279 24 I C -0.309 175.787 176.117 -0.036 0.000 1.040 24 I CA -0.016 61.271 61.300 -0.021 0.000 1.171 24 I CB 0.871 38.863 38.000 -0.014 0.000 1.312 24 I HN 0.374 nan 8.210 nan 0.000 0.470 25 L N 5.022 126.222 121.223 -0.039 0.000 2.400 25 L HA 0.962 5.302 4.340 0.001 0.000 0.264 25 L C 0.661 177.498 176.870 -0.055 0.000 1.061 25 L CA -0.567 54.242 54.840 -0.051 0.000 0.799 25 L CB 1.564 43.598 42.059 -0.042 0.000 1.240 25 L HN 0.702 nan 8.230 nan 0.000 0.461 26 G N 0.051 108.812 108.800 -0.066 0.000 2.321 26 G HA2 0.257 4.217 3.960 0.001 0.000 0.298 26 G HA3 0.257 4.217 3.960 0.001 0.000 0.298 26 G C -3.271 171.580 174.900 -0.082 0.000 1.385 26 G CA -0.690 44.367 45.100 -0.073 0.000 0.856 26 G HN 0.322 nan 8.290 nan 0.000 0.584 27 P HA 0.387 nan 4.420 nan 0.000 0.279 27 P C 0.376 177.593 177.300 -0.139 0.000 1.282 27 P CA -0.486 62.566 63.100 -0.080 0.000 0.788 27 P CB 0.630 32.299 31.700 -0.052 0.000 1.139 28 M N -0.840 118.615 119.600 -0.241 0.000 2.240 28 M HA 0.067 4.548 4.480 0.001 0.000 0.317 28 M C 0.183 176.248 176.300 -0.392 0.000 1.087 28 M CA 0.782 55.747 55.300 -0.559 0.000 1.176 28 M CB -0.733 31.231 32.600 -1.059 0.000 1.439 28 M HN 0.320 nan 8.290 nan 0.000 0.452 29 F N -1.393 118.567 119.950 0.016 0.000 2.884 29 F HA -0.266 4.262 4.527 0.001 0.000 0.294 29 F C 1.478 177.285 175.800 0.012 0.000 0.723 29 F CA 0.852 58.867 58.000 0.024 0.000 1.294 29 F CB -2.841 36.184 39.000 0.041 0.000 1.551 29 F HN 0.688 nan 8.300 nan 0.000 0.363 30 S N -0.922 114.823 115.700 0.074 0.000 2.556 30 S HA 0.499 4.969 4.470 0.001 0.000 0.216 30 S C 1.685 176.305 174.600 0.034 0.000 0.970 30 S CA 0.505 58.732 58.200 0.045 0.000 0.912 30 S CB 0.646 63.844 63.200 -0.003 0.000 0.790 30 S HN 1.819 nan 8.310 nan 0.000 0.504 31 G N 2.135 110.960 108.800 0.041 0.000 2.198 31 G HA2 -0.306 3.654 3.960 0.001 0.000 0.257 31 G HA3 -0.306 3.654 3.960 0.001 0.000 0.257 31 G C 0.627 175.535 174.900 0.013 0.000 1.042 31 G CA 0.503 45.623 45.100 0.034 0.000 0.791 31 G HN 0.551 nan 8.290 nan 0.000 0.502 32 K N 0.514 120.910 120.400 -0.007 0.000 2.063 32 K HA -0.128 4.192 4.320 0.001 0.000 0.208 32 K C 2.859 179.457 176.600 -0.002 0.000 1.048 32 K CA 1.920 58.198 56.287 -0.015 0.000 0.928 32 K CB -0.266 32.210 32.500 -0.040 0.000 0.713 32 K HN 0.697 nan 8.250 nan 0.000 0.442 33 S N 0.274 115.976 115.700 0.004 0.000 2.428 33 S HA -0.080 4.390 4.470 0.001 0.000 0.230 33 S C 1.986 176.600 174.600 0.023 0.000 1.014 33 S CA 1.319 59.529 58.200 0.016 0.000 0.957 33 S CB -0.385 62.830 63.200 0.024 0.000 0.784 33 S HN 0.142 nan 8.310 nan 0.000 0.499 34 T N 2.022 116.590 114.554 0.024 0.000 2.777 34 T HA -0.014 4.337 4.350 0.001 0.000 0.266 34 T C 1.780 176.493 174.700 0.021 0.000 1.040 34 T CA 1.621 63.736 62.100 0.025 0.000 1.141 34 T CB -0.408 68.477 68.868 0.027 0.000 0.868 34 T HN 0.578 nan 8.240 nan 0.000 0.444 35 E N 1.243 121.453 120.200 0.017 0.000 2.110 35 E HA -0.084 4.266 4.350 0.001 0.000 0.193 35 E C 2.002 178.615 176.600 0.021 0.000 0.988 35 E CA 0.686 57.095 56.400 0.015 0.000 0.804 35 E CB -0.588 29.117 29.700 0.008 0.000 0.745 35 E HN 0.366 nan 8.360 nan 0.000 0.458 36 L N -0.215 121.021 121.223 0.021 0.000 2.012 36 L HA -0.168 4.173 4.340 0.001 0.000 0.210 36 L C 2.090 178.983 176.870 0.039 0.000 1.073 36 L CA 1.951 56.808 54.840 0.028 0.000 0.748 36 L CB -0.483 41.590 42.059 0.023 0.000 0.891 36 L HN 0.202 nan 8.230 nan 0.000 0.431 37 M N -0.768 118.854 119.600 0.036 0.000 2.175 37 M HA -0.127 4.354 4.480 0.001 0.000 0.264 37 M C 2.424 178.748 176.300 0.041 0.000 1.063 37 M CA 1.369 56.693 55.300 0.040 0.000 1.119 37 M CB -1.296 31.325 32.600 0.035 0.000 1.377 37 M HN 0.359 nan 8.290 nan 0.000 0.415 38 R N 0.258 120.776 120.500 0.031 0.000 2.083 38 R HA -0.158 4.182 4.340 0.001 0.000 0.237 38 R C 2.288 178.603 176.300 0.025 0.000 1.137 38 R CA 1.672 57.785 56.100 0.021 0.000 0.951 38 R CB -0.019 30.288 30.300 0.011 0.000 0.851 38 R HN 0.324 nan 8.270 nan 0.000 0.434 39 R N -0.403 120.124 120.500 0.044 0.000 2.075 39 R HA -0.062 4.278 4.340 0.001 0.000 0.232 39 R C 2.332 178.738 176.300 0.177 0.000 1.126 39 R CA 1.421 57.567 56.100 0.076 0.000 0.963 39 R CB -0.269 30.090 30.300 0.098 0.000 0.858 39 R HN 0.114 nan 8.270 nan 0.000 0.435 40 V N 1.181 121.190 119.914 0.159 0.000 2.295 40 V HA -0.247 3.874 4.120 0.001 0.000 0.246 40 V C 2.292 178.497 176.094 0.185 0.000 1.049 40 V CA 1.713 64.130 62.300 0.194 0.000 1.024 40 V CB -0.496 31.386 31.823 0.099 0.000 0.648 40 V HN 0.303 nan 8.190 nan 0.000 0.447 41 R N -0.341 120.220 120.500 0.101 0.000 2.152 41 R HA -0.130 4.211 4.340 0.001 0.000 0.232 41 R C 2.500 178.829 176.300 0.047 0.000 1.117 41 R CA 1.197 57.341 56.100 0.072 0.000 0.981 41 R CB -0.318 30.008 30.300 0.043 0.000 0.870 41 R HN 0.497 nan 8.270 nan 0.000 0.451 42 R N -0.364 120.129 120.500 -0.010 0.000 2.081 42 R HA -0.113 4.228 4.340 0.001 0.000 0.235 42 R C 1.888 178.089 176.300 -0.164 0.000 1.131 42 R CA 1.545 57.563 56.100 -0.136 0.000 0.960 42 R CB -0.243 29.882 30.300 -0.292 0.000 0.856 42 R HN 0.161 nan 8.270 nan 0.000 0.436 43 F N 0.581 120.523 119.950 -0.013 0.000 2.163 43 F HA -0.115 4.413 4.527 0.001 0.000 0.297 43 F C 2.745 178.636 175.800 0.151 0.000 1.094 43 F CA 1.122 59.122 58.000 -0.000 0.000 1.290 43 F CB -0.428 38.444 39.000 -0.212 0.000 1.017 43 F HN 0.059 nan 8.300 nan 0.000 0.483 44 Q N 0.636 120.599 119.800 0.271 0.000 2.084 44 Q HA -0.235 4.106 4.340 0.001 0.000 0.202 44 Q C 2.291 178.378 176.000 0.144 0.000 0.978 44 Q CA 1.749 57.668 55.803 0.193 0.000 0.844 44 Q CB -0.383 28.432 28.738 0.128 0.000 0.898 44 Q HN 0.533 nan 8.270 nan 0.000 0.426 45 I N 0.117 120.750 120.570 0.105 0.000 2.676 45 I HA -0.111 4.059 4.170 0.001 0.000 0.259 45 I C 1.382 177.544 176.117 0.075 0.000 1.194 45 I CA 0.863 62.203 61.300 0.068 0.000 1.473 45 I CB 0.036 38.057 38.000 0.036 0.000 1.096 45 I HN 0.194 nan 8.210 nan 0.000 0.443 46 A N -0.219 122.676 122.820 0.125 0.000 2.327 46 A HA 0.100 4.421 4.320 0.001 0.000 0.228 46 A C 0.867 178.518 177.584 0.112 0.000 1.275 46 A CA -0.071 52.048 52.037 0.136 0.000 0.875 46 A CB -0.143 18.981 19.000 0.208 0.000 0.925 46 A HN 0.558 nan 8.150 nan 0.000 0.493 47 Q N -2.555 117.308 119.800 0.105 0.000 2.489 47 Q HA -0.222 4.119 4.340 0.001 0.000 0.259 47 Q C -1.012 174.999 176.000 0.018 0.000 0.934 47 Q CA 0.951 56.778 55.803 0.040 0.000 1.131 47 Q CB -2.799 25.925 28.738 -0.023 0.000 1.472 47 Q HN 0.758 nan 8.270 nan 0.000 0.560 48 Y N 1.064 121.416 120.300 0.087 0.000 2.411 48 Y HA 0.140 4.690 4.550 0.001 0.000 0.333 48 Y C 1.393 177.323 175.900 0.050 0.000 1.186 48 Y CA 0.259 58.406 58.100 0.078 0.000 1.381 48 Y CB 0.663 39.202 38.460 0.131 0.000 1.273 48 Y HN -0.161 nan 8.280 nan 0.000 0.546 49 K N 3.042 123.542 120.400 0.167 0.000 2.368 49 K HA 0.304 4.625 4.320 0.001 0.000 0.282 49 K C -0.980 175.678 176.600 0.097 0.000 1.035 49 K CA -0.166 56.182 56.287 0.103 0.000 0.973 49 K CB 0.297 32.833 32.500 0.060 0.000 0.957 49 K HN 0.580 nan 8.250 nan 0.000 0.474 50 C N 3.234 122.577 119.300 0.072 0.000 2.614 50 C HA 0.629 5.090 4.460 0.001 0.000 0.320 50 C C -0.885 174.124 174.990 0.032 0.000 1.200 50 C CA -1.019 58.025 59.018 0.044 0.000 1.700 50 C CB 0.991 28.768 27.740 0.062 0.000 2.275 50 C HN 0.727 nan 8.230 nan 0.000 0.492 51 L N 2.359 123.593 121.223 0.020 0.000 2.436 51 L HA 0.854 5.195 4.340 0.001 0.000 0.268 51 L C -1.079 175.801 176.870 0.017 0.000 0.974 51 L CA -0.118 54.735 54.840 0.022 0.000 0.826 51 L CB 1.806 43.881 42.059 0.027 0.000 1.291 51 L HN 0.530 nan 8.230 nan 0.000 0.406 52 V N 5.940 125.865 119.914 0.018 0.000 2.495 52 V HA 0.559 4.680 4.120 0.001 0.000 0.298 52 V C -0.127 175.973 176.094 0.009 0.000 1.031 52 V CA -0.415 61.895 62.300 0.016 0.000 0.871 52 V CB 1.748 33.588 31.823 0.027 0.000 0.988 52 V HN 0.632 nan 8.190 nan 0.000 0.432 53 I N 5.180 125.745 120.570 -0.007 0.000 2.433 53 I HA 0.548 4.719 4.170 0.001 0.000 0.292 53 I C -0.167 175.993 176.117 0.071 0.000 1.001 53 I CA -0.530 60.761 61.300 -0.016 0.000 1.119 53 I CB 1.812 39.714 38.000 -0.163 0.000 1.289 53 I HN 0.691 nan 8.210 nan 0.000 0.438 54 K N 4.956 125.442 120.400 0.144 0.000 2.385 54 K HA 0.431 4.751 4.320 0.001 0.000 0.248 54 K C -1.144 175.666 176.600 0.349 0.000 0.955 54 K CA -0.909 55.514 56.287 0.227 0.000 0.816 54 K CB 1.778 34.354 32.500 0.126 0.000 1.250 54 K HN 0.351 nan 8.250 nan 0.000 0.434 55 Y N 1.797 122.198 120.300 0.169 0.000 2.569 55 Y HA 0.174 4.725 4.550 0.001 0.000 0.332 55 Y C 1.040 176.891 175.900 -0.080 0.000 1.120 55 Y CA 0.062 58.120 58.100 -0.070 0.000 1.416 55 Y CB 0.910 39.204 38.460 -0.276 0.000 1.210 55 Y HN 0.875 nan 8.280 nan 0.000 0.528 56 A N 5.867 128.407 122.820 -0.467 0.000 2.066 56 A HA -0.077 4.243 4.320 0.001 0.000 0.218 56 A C 1.808 179.087 177.584 -0.509 0.000 1.157 56 A CA 1.125 52.943 52.037 -0.365 0.000 0.670 56 A CB -0.267 18.590 19.000 -0.237 0.000 0.804 56 A HN 0.825 nan 8.150 nan 0.000 0.453 57 K N -0.169 119.643 120.400 -0.980 0.000 2.444 57 K HA 0.018 4.338 4.320 0.001 0.000 0.193 57 K C -0.342 176.011 176.600 -0.412 0.000 1.024 57 K CA 0.139 56.025 56.287 -0.669 0.000 1.077 57 K CB 0.211 32.288 32.500 -0.706 0.000 0.833 57 K HN 0.258 nan 8.250 nan 0.000 0.517 58 D N 1.469 121.667 120.400 -0.337 0.000 2.396 58 D HA 0.052 4.692 4.640 0.001 0.000 0.225 58 D C 0.162 176.421 176.300 -0.068 0.000 1.121 58 D CA 0.008 53.945 54.000 -0.104 0.000 0.853 58 D CB 1.283 42.103 40.800 0.034 0.000 1.043 58 D HN 0.008 nan 8.370 nan 0.000 0.500 59 T N 1.848 116.370 114.554 -0.052 0.000 3.086 59 T HA 0.155 4.506 4.350 0.001 0.000 0.250 59 T C 1.233 175.930 174.700 -0.005 0.000 1.074 59 T CA -0.252 61.825 62.100 -0.038 0.000 0.988 59 T CB 0.436 69.277 68.868 -0.045 0.000 0.988 59 T HN 0.176 nan 8.240 nan 0.000 0.530 75 A N 1.894 124.727 122.820 0.021 0.000 3.113 75 A HA 0.500 4.820 4.320 0.001 0.000 0.307 75 A C -0.312 177.285 177.584 0.022 0.000 1.025 75 A CA -0.432 51.618 52.037 0.023 0.000 1.012 75 A CB -0.036 18.980 19.000 0.026 0.000 1.085 75 A HN 0.201 nan 8.150 nan 0.000 0.519 76 L N 2.356 123.590 121.223 0.019 0.000 2.319 76 L HA 0.309 4.650 4.340 0.001 0.000 0.280 76 L C -2.001 174.887 176.870 0.030 0.000 1.099 76 L CA -1.770 53.080 54.840 0.017 0.000 0.828 76 L CB 1.340 43.403 42.059 0.008 0.000 1.150 76 L HN 0.308 nan 8.230 nan 0.000 0.442 77 P HA 0.365 nan 4.420 nan 0.000 0.278 77 P C -1.131 176.202 177.300 0.055 0.000 1.238 77 P CA -0.307 62.815 63.100 0.036 0.000 0.794 77 P CB 1.734 33.427 31.700 -0.012 0.000 0.955 78 A N 1.388 124.286 122.820 0.130 0.000 2.612 78 A HA 0.485 4.805 4.320 0.001 0.000 0.293 78 A C 0.367 178.119 177.584 0.280 0.000 1.075 78 A CA -0.456 51.688 52.037 0.178 0.000 0.680 78 A CB 0.489 19.584 19.000 0.159 0.000 1.279 78 A HN 0.493 nan 8.150 nan 0.000 0.411 79 C N -0.105 119.321 119.300 0.210 0.000 2.820 79 C HA 0.517 4.978 4.460 0.001 0.000 0.323 79 C C 0.268 175.460 174.990 0.336 0.000 1.279 79 C CA 0.336 59.471 59.018 0.195 0.000 1.790 79 C CB -1.025 26.747 27.740 0.054 0.000 2.328 79 C HN 0.588 nan 8.230 nan 0.000 0.579 80 L N 0.042 121.454 121.223 0.315 0.000 2.431 80 L HA 0.369 4.710 4.340 0.001 0.000 0.266 80 L C 0.465 177.394 176.870 0.099 0.000 0.978 80 L CA -0.472 54.529 54.840 0.269 0.000 0.822 80 L CB 1.723 43.866 42.059 0.140 0.000 1.310 80 L HN 0.064 nan 8.230 nan 0.000 0.409 81 L N 1.395 122.558 121.223 -0.099 0.000 2.201 81 L HA -0.142 4.198 4.340 0.001 0.000 0.212 81 L C 2.502 179.252 176.870 -0.200 0.000 1.105 81 L CA 1.174 55.711 54.840 -0.504 0.000 0.775 81 L CB -0.407 41.069 42.059 -0.972 0.000 0.913 81 L HN 0.742 nan 8.230 nan 0.000 0.440 82 R N -0.356 120.138 120.500 -0.010 0.000 2.159 82 R HA -0.167 4.173 4.340 0.001 0.000 0.237 82 R C 1.368 177.696 176.300 0.047 0.000 1.131 82 R CA 1.638 57.779 56.100 0.069 0.000 0.982 82 R CB -0.718 29.627 30.300 0.075 0.000 0.868 82 R HN 0.197 nan 8.270 nan 0.000 0.453 83 D N 0.401 120.814 120.400 0.022 0.000 2.264 83 D HA -0.073 4.567 4.640 0.001 0.000 0.208 83 D C 1.381 177.690 176.300 0.016 0.000 0.966 83 D CA 1.588 55.603 54.000 0.024 0.000 0.864 83 D CB 0.372 41.190 40.800 0.030 0.000 0.933 83 D HN 0.374 nan 8.370 nan 0.000 0.499 84 V N -3.219 116.691 119.914 -0.007 0.000 3.276 84 V HA 0.536 4.656 4.120 0.001 0.000 0.319 84 V C 1.713 177.857 176.094 0.084 0.000 1.427 84 V CA 0.245 62.550 62.300 0.008 0.000 1.102 84 V CB 0.224 32.022 31.823 -0.042 0.000 1.020 84 V HN -0.021 nan 8.190 nan 0.000 0.456 85 A N 0.501 123.408 122.820 0.144 0.000 1.930 85 A HA -0.191 4.129 4.320 0.001 0.000 0.217 85 A C 2.180 179.838 177.584 0.124 0.000 1.175 85 A CA 2.075 54.272 52.037 0.267 0.000 0.627 85 A CB -0.360 18.796 19.000 0.261 0.000 0.815 85 A HN 0.625 nan 8.150 nan 0.000 0.443 86 Q N -0.648 119.197 119.800 0.074 0.000 2.119 86 Q HA -0.220 4.121 4.340 0.001 0.000 0.201 86 Q C 1.762 177.784 176.000 0.036 0.000 0.972 86 Q CA 1.766 57.593 55.803 0.040 0.000 0.847 86 Q CB -0.067 28.689 28.738 0.030 0.000 0.903 86 Q HN 0.637 nan 8.270 nan 0.000 0.433 87 E N 0.327 120.554 120.200 0.044 0.000 2.077 87 E HA -0.137 4.213 4.350 0.001 0.000 0.193 87 E C 1.728 178.353 176.600 0.043 0.000 0.989 87 E CA 1.292 57.715 56.400 0.037 0.000 0.800 87 E CB -0.340 29.380 29.700 0.033 0.000 0.746 87 E HN 0.479 nan 8.360 nan 0.000 0.452 88 A N 0.533 123.398 122.820 0.075 0.000 2.019 88 A HA -0.121 4.200 4.320 0.001 0.000 0.219 88 A C 2.094 179.685 177.584 0.011 0.000 1.164 88 A CA 0.908 52.992 52.037 0.078 0.000 0.644 88 A CB -0.622 18.503 19.000 0.208 0.000 0.805 88 A HN 0.218 nan 8.150 nan 0.000 0.449 89 L N -0.833 120.389 121.223 -0.001 0.000 2.191 89 L HA -0.125 4.215 4.340 0.001 0.000 0.212 89 L C 2.417 179.279 176.870 -0.014 0.000 1.103 89 L CA 0.924 55.749 54.840 -0.026 0.000 0.769 89 L CB -0.475 41.571 42.059 -0.022 0.000 0.908 89 L HN 0.499 nan 8.230 nan 0.000 0.438 90 G N -0.433 108.367 108.800 0.000 0.000 2.985 90 G HA2 0.219 4.179 3.960 0.001 0.000 0.209 90 G HA3 0.219 4.179 3.960 0.001 0.000 0.209 90 G C 0.424 175.329 174.900 0.008 0.000 1.165 90 G CA 0.491 45.593 45.100 0.004 0.000 0.776 90 G HN 0.195 nan 8.290 nan 0.000 0.541 91 V N -4.000 115.917 119.914 0.006 0.000 3.113 91 V HA 0.881 5.001 4.120 0.001 0.000 0.316 91 V C 0.807 176.903 176.094 0.003 0.000 1.125 91 V CA -0.254 62.054 62.300 0.013 0.000 1.026 91 V CB 1.525 33.358 31.823 0.016 0.000 1.080 91 V HN 0.059 nan 8.190 nan 0.000 0.444 92 A N 1.234 124.070 122.820 0.027 0.000 2.063 92 A HA 0.636 4.957 4.320 0.001 0.000 0.211 92 A C 0.663 178.174 177.584 -0.123 0.000 1.177 92 A CA 0.689 52.737 52.037 0.019 0.000 0.759 92 A CB 0.072 19.200 19.000 0.213 0.000 0.857 92 A HN 1.083 nan 8.150 nan 0.000 0.468 93 V N 0.985 120.813 119.914 -0.143 0.000 2.577 93 V HA 0.469 4.590 4.120 0.001 0.000 0.303 93 V C -1.116 174.901 176.094 -0.129 0.000 1.042 93 V CA -0.322 61.817 62.300 -0.269 0.000 0.872 93 V CB 1.536 33.086 31.823 -0.456 0.000 0.998 93 V HN 0.318 nan 8.190 nan 0.000 0.423 94 I N 3.610 124.116 120.570 -0.107 0.000 2.418 94 I HA 0.676 4.847 4.170 0.001 0.000 0.287 94 I C 0.624 176.731 176.117 -0.016 0.000 1.008 94 I CA -0.336 60.951 61.300 -0.021 0.000 1.104 94 I CB 2.061 40.091 38.000 0.050 0.000 1.264 94 I HN 0.718 nan 8.210 nan 0.000 0.438 95 G N 6.892 115.690 108.800 -0.004 0.000 2.356 95 G HA2 0.783 4.743 3.960 0.001 0.000 0.322 95 G HA3 0.783 4.743 3.960 0.001 0.000 0.322 95 G C -0.789 174.109 174.900 -0.004 0.000 1.125 95 G CA -0.415 44.686 45.100 0.002 0.000 0.885 95 G HN 0.496 nan 8.290 nan 0.000 0.467 96 I N 1.689 122.255 120.570 -0.007 0.000 2.439 96 I HA 0.214 4.384 4.170 0.001 0.000 0.285 96 I C -1.111 175.028 176.117 0.036 0.000 1.021 96 I CA -0.702 60.582 61.300 -0.026 0.000 1.091 96 I CB 2.225 40.167 38.000 -0.095 0.000 1.242 96 I HN 0.372 nan 8.210 nan 0.000 0.439 97 D N 5.703 126.157 120.400 0.090 0.000 2.163 97 D HA 0.259 4.899 4.640 0.001 0.000 0.248 97 D C -0.177 176.223 176.300 0.167 0.000 1.035 97 D CA 0.228 54.287 54.000 0.098 0.000 0.872 97 D CB 0.961 41.815 40.800 0.090 0.000 1.183 97 D HN 0.542 nan 8.370 nan 0.000 0.445 98 E N 1.661 121.899 120.200 0.064 0.000 2.340 98 E HA -0.196 4.154 4.350 0.001 0.000 0.240 98 E C 0.969 177.546 176.600 -0.038 0.000 1.154 98 E CA 0.402 56.793 56.400 -0.015 0.000 0.717 98 E CB -1.446 28.340 29.700 0.142 0.000 1.250 98 E HN 0.695 nan 8.360 nan 0.000 0.386 99 G N 1.580 110.378 108.800 -0.004 0.000 2.462 99 G HA2 -0.359 3.601 3.960 0.001 0.000 0.220 99 G HA3 -0.359 3.601 3.960 0.001 0.000 0.220 99 G C 1.491 176.336 174.900 -0.091 0.000 1.121 99 G CA 1.057 46.211 45.100 0.090 0.000 0.758 99 G HN 0.484 nan 8.290 nan 0.000 0.559 100 Q N -0.215 119.320 119.800 -0.442 0.000 2.291 100 Q HA -0.081 4.260 4.340 0.001 0.000 0.206 100 Q C 1.651 177.218 176.000 -0.721 0.000 0.976 100 Q CA 0.952 56.341 55.803 -0.690 0.000 0.875 100 Q CB -0.616 27.303 28.738 -1.365 0.000 0.927 100 Q HN 0.467 nan 8.270 nan 0.000 0.450 101 F N -0.089 119.457 119.950 -0.673 0.000 2.797 101 F HA 0.259 4.787 4.527 0.001 0.000 0.302 101 F C 0.165 175.491 175.800 -0.790 0.000 1.130 101 F CA -0.521 56.917 58.000 -0.937 0.000 1.387 101 F CB 0.095 37.941 39.000 -1.922 0.000 1.107 101 F HN -0.137 nan 8.300 nan 0.000 0.577 102 F N 2.196 122.068 119.950 -0.130 0.000 2.371 102 F HA 0.325 4.852 4.527 0.001 0.000 0.363 102 F C -1.344 174.441 175.800 -0.026 0.000 1.122 102 F CA -2.911 55.059 58.000 -0.051 0.000 1.129 102 F CB 0.577 39.532 39.000 -0.074 0.000 1.173 102 F HN -0.212 nan 8.300 nan 0.000 0.489 103 P HA -0.140 nan 4.420 nan 0.000 0.220 103 P C 0.415 177.783 177.300 0.115 0.000 1.148 103 P CA 1.220 64.389 63.100 0.115 0.000 0.803 103 P CB 0.107 31.867 31.700 0.101 0.000 0.782 104 D N -1.283 119.199 120.400 0.138 0.000 2.427 104 D HA 0.025 4.666 4.640 0.001 0.000 0.224 104 D C 1.506 177.871 176.300 0.109 0.000 1.157 104 D CA -0.675 53.391 54.000 0.110 0.000 0.828 104 D CB -0.973 39.889 40.800 0.104 0.000 0.974 104 D HN 0.052 nan 8.370 nan 0.000 0.498 105 I N 0.362 120.996 120.570 0.106 0.000 2.194 105 I HA -0.301 3.870 4.170 0.001 0.000 0.246 105 I C 1.810 177.991 176.117 0.105 0.000 1.093 105 I CA 1.281 62.632 61.300 0.085 0.000 1.355 105 I CB 0.154 38.203 38.000 0.081 0.000 1.046 105 I HN -0.041 nan 8.210 nan 0.000 0.413 106 V N 2.057 122.019 119.914 0.081 0.000 2.307 106 V HA -0.222 3.898 4.120 0.001 0.000 0.245 106 V C 2.583 178.715 176.094 0.064 0.000 1.045 106 V CA 2.062 64.398 62.300 0.061 0.000 1.024 106 V CB -1.229 30.619 31.823 0.042 0.000 0.651 106 V HN 0.565 nan 8.190 nan 0.000 0.449 107 E N 0.348 120.593 120.200 0.075 0.000 2.077 107 E HA -0.277 4.073 4.350 0.001 0.000 0.193 107 E C 2.244 178.887 176.600 0.071 0.000 0.989 107 E CA 1.725 58.162 56.400 0.061 0.000 0.800 107 E CB -0.731 29.007 29.700 0.063 0.000 0.746 107 E HN 0.556 nan 8.360 nan 0.000 0.452 108 F N 2.022 121.954 119.950 -0.031 0.000 2.075 108 F HA -0.178 4.349 4.527 0.001 0.000 0.297 108 F C 2.417 178.183 175.800 -0.058 0.000 1.113 108 F CA 1.633 59.602 58.000 -0.052 0.000 1.218 108 F CB -0.410 38.540 39.000 -0.082 0.000 0.984 108 F HN 0.038 nan 8.300 nan 0.000 0.472 109 C N 0.290 119.655 119.300 0.109 0.000 2.429 109 C HA -0.152 4.309 4.460 0.001 0.000 0.277 109 C C 2.669 177.596 174.990 -0.104 0.000 1.262 109 C CA 1.389 60.402 59.018 -0.009 0.000 1.733 109 C CB -1.128 26.653 27.740 0.068 0.000 2.010 109 C HN 0.617 nan 8.230 nan 0.000 0.483 110 E N 1.510 121.673 120.200 -0.062 0.000 2.077 110 E HA -0.120 4.230 4.350 0.001 0.000 0.193 110 E C 2.107 178.642 176.600 -0.107 0.000 0.989 110 E CA 1.819 58.180 56.400 -0.066 0.000 0.800 110 E CB -0.360 29.320 29.700 -0.033 0.000 0.746 110 E HN 0.507 nan 8.360 nan 0.000 0.452 111 A N 0.429 123.165 122.820 -0.140 0.000 1.877 111 A HA -0.167 4.154 4.320 0.001 0.000 0.216 111 A C 2.178 179.632 177.584 -0.217 0.000 1.186 111 A CA 1.938 53.880 52.037 -0.159 0.000 0.620 111 A CB -0.497 18.405 19.000 -0.162 0.000 0.822 111 A HN 0.287 nan 8.150 nan 0.000 0.443 112 M N -0.285 119.103 119.600 -0.353 0.000 2.117 112 M HA -0.112 4.369 4.480 0.001 0.000 0.262 112 M C 2.485 178.657 176.300 -0.213 0.000 1.065 112 M CA 1.642 56.727 55.300 -0.357 0.000 1.114 112 M CB -1.603 30.652 32.600 -0.574 0.000 1.361 112 M HN 0.488 nan 8.290 nan 0.000 0.408 113 A N 0.490 123.207 122.820 -0.173 0.000 1.930 113 A HA -0.138 4.182 4.320 0.001 0.000 0.217 113 A C 1.940 179.470 177.584 -0.091 0.000 1.175 113 A CA 1.518 53.485 52.037 -0.116 0.000 0.627 113 A CB -0.676 18.271 19.000 -0.089 0.000 0.815 113 A HN 0.487 nan 8.150 nan 0.000 0.443 114 N N 0.325 118.971 118.700 -0.090 0.000 2.459 114 N HA -0.001 4.740 4.740 0.001 0.000 0.181 114 N C 1.391 176.860 175.510 -0.067 0.000 1.046 114 N CA 1.120 54.129 53.050 -0.068 0.000 0.904 114 N CB -0.302 38.149 38.487 -0.060 0.000 0.964 114 N HN 0.475 nan 8.380 nan 0.000 0.444 115 A N -0.349 122.419 122.820 -0.087 0.000 2.251 115 A HA 0.453 4.774 4.320 0.001 0.000 0.209 115 A C 1.416 178.959 177.584 -0.067 0.000 1.187 115 A CA 0.638 52.629 52.037 -0.078 0.000 0.823 115 A CB -0.159 18.782 19.000 -0.098 0.000 0.846 115 A HN 0.268 nan 8.150 nan 0.000 0.486 116 G N -0.581 108.178 108.800 -0.068 0.000 2.159 116 G HA2 -0.183 3.778 3.960 0.001 0.000 0.227 116 G HA3 -0.183 3.778 3.960 0.001 0.000 0.227 116 G C 0.026 174.884 174.900 -0.069 0.000 0.986 116 G CA 0.101 45.169 45.100 -0.054 0.000 0.651 116 G HN 0.396 nan 8.290 nan 0.000 0.523 117 K N 0.794 121.134 120.400 -0.100 0.000 2.118 117 K HA 0.546 4.866 4.320 0.001 0.000 0.264 117 K C -0.031 176.477 176.600 -0.153 0.000 1.000 117 K CA -0.251 55.959 56.287 -0.127 0.000 0.929 117 K CB 1.073 33.487 32.500 -0.143 0.000 1.021 117 K HN 0.075 nan 8.250 nan 0.000 0.463 118 T N 1.665 116.086 114.554 -0.222 0.000 2.728 118 T HA 0.277 4.628 4.350 0.001 0.000 0.296 118 T C -0.230 174.342 174.700 -0.214 0.000 0.940 118 T CA -0.529 61.415 62.100 -0.260 0.000 1.013 118 T CB 0.553 69.123 68.868 -0.498 0.000 0.912 118 T HN 0.150 nan 8.240 nan 0.000 0.484 119 V N 6.043 125.878 119.914 -0.133 0.000 2.409 119 V HA 0.526 4.646 4.120 0.001 0.000 0.291 119 V C -0.152 175.914 176.094 -0.047 0.000 1.020 119 V CA -0.805 61.451 62.300 -0.074 0.000 0.848 119 V CB 1.367 33.161 31.823 -0.047 0.000 0.990 119 V HN 0.780 nan 8.190 nan 0.000 0.430 120 I N 5.125 125.676 120.570 -0.031 0.000 2.418 120 I HA 0.563 4.733 4.170 0.001 0.000 0.287 120 I C -0.865 175.252 176.117 0.000 0.000 1.008 120 I CA -0.831 60.462 61.300 -0.011 0.000 1.104 120 I CB 2.124 40.123 38.000 -0.001 0.000 1.264 120 I HN 0.262 nan 8.210 nan 0.000 0.438 121 V N 5.109 125.023 119.914 0.000 0.000 2.444 121 V HA 0.622 4.743 4.120 0.001 0.000 0.294 121 V C 0.223 176.310 176.094 -0.011 0.000 1.022 121 V CA -0.595 61.703 62.300 -0.002 0.000 0.850 121 V CB 1.692 33.514 31.823 -0.002 0.000 0.992 121 V HN 0.831 nan 8.190 nan 0.000 0.426 122 A N 3.956 126.769 122.820 -0.011 0.000 2.290 122 A HA 0.974 5.294 4.320 0.001 0.000 0.310 122 A C 0.085 177.633 177.584 -0.061 0.000 1.202 122 A CA 0.106 52.126 52.037 -0.028 0.000 0.837 122 A CB 1.004 19.994 19.000 -0.016 0.000 1.139 122 A HN 1.657 nan 8.150 nan 0.000 0.509 123 A N 2.118 124.880 122.820 -0.097 0.000 2.605 123 A HA 0.599 4.919 4.320 0.001 0.000 0.294 123 A C -0.908 176.563 177.584 -0.188 0.000 1.062 123 A CA -0.627 51.303 52.037 -0.178 0.000 0.682 123 A CB 0.514 19.407 19.000 -0.177 0.000 1.278 123 A HN 0.819 nan 8.150 nan 0.000 0.410 124 L N 2.096 123.148 121.223 -0.285 0.000 2.455 124 L HA 0.151 4.491 4.340 0.001 0.000 0.272 124 L C 1.179 177.984 176.870 -0.109 0.000 1.174 124 L CA -0.341 54.383 54.840 -0.194 0.000 0.869 124 L CB 0.611 42.544 42.059 -0.210 0.000 1.130 124 L HN 0.987 nan 8.230 nan 0.000 0.474 125 D N 1.234 121.612 120.400 -0.036 0.000 2.194 125 D HA -0.002 4.638 4.640 0.001 0.000 0.204 125 D C 0.695 177.033 176.300 0.063 0.000 0.964 125 D CA 0.467 54.467 54.000 0.001 0.000 0.846 125 D CB 0.266 41.062 40.800 -0.007 0.000 0.962 125 D HN 0.509 nan 8.370 nan 0.000 0.490 126 G N 0.071 108.926 108.800 0.092 0.000 2.571 126 G HA2 0.480 4.440 3.960 0.001 0.000 0.304 126 G HA3 0.480 4.440 3.960 0.001 0.000 0.304 126 G C -0.073 174.898 174.900 0.118 0.000 1.314 126 G CA -0.268 44.879 45.100 0.078 0.000 0.975 126 G HN 0.180 nan 8.290 nan 0.000 0.485 127 T N -1.221 113.274 114.554 -0.098 0.000 2.729 127 T HA 0.268 4.619 4.350 0.001 0.000 0.298 127 T C 1.541 176.239 174.700 -0.003 0.000 1.013 127 T CA 0.278 62.237 62.100 -0.236 0.000 0.957 127 T CB 0.375 68.945 68.868 -0.497 0.000 1.130 127 T HN 0.998 nan 8.240 nan 0.000 0.526 128 F N -0.084 119.869 119.950 0.004 0.000 2.373 128 F HA 0.052 4.580 4.527 0.001 0.000 0.300 128 F C 1.948 177.848 175.800 0.166 0.000 1.080 128 F CA 0.667 58.758 58.000 0.152 0.000 1.417 128 F CB -1.085 38.044 39.000 0.214 0.000 1.070 128 F HN 0.522 nan 8.300 nan 0.000 0.546 129 Q N 0.437 119.828 119.800 -0.683 0.000 2.246 129 Q HA 0.223 4.564 4.340 0.001 0.000 0.202 129 Q C -0.023 175.821 176.000 -0.259 0.000 0.883 129 Q CA -0.192 55.328 55.803 -0.472 0.000 0.952 129 Q CB 0.082 28.416 28.738 -0.674 0.000 1.078 129 Q HN 0.440 nan 8.270 nan 0.000 0.493 130 R N 0.699 121.054 120.500 -0.241 0.000 3.525 130 R HA -0.179 4.161 4.340 0.001 0.000 0.276 130 R C -0.806 175.390 176.300 -0.175 0.000 1.116 130 R CA 0.766 56.718 56.100 -0.246 0.000 0.745 130 R CB -1.663 28.343 30.300 -0.489 0.000 1.185 130 R HN 0.168 nan 8.270 nan 0.000 0.454 131 K N 0.315 120.612 120.400 -0.172 0.000 2.166 131 K HA 0.422 4.742 4.320 0.001 0.000 0.245 131 K C -2.440 174.104 176.600 -0.093 0.000 0.967 131 K CA -2.311 53.897 56.287 -0.132 0.000 0.863 131 K CB 1.153 33.557 32.500 -0.160 0.000 1.107 131 K HN -0.252 nan 8.250 nan 0.000 0.436 132 P HA -0.093 nan 4.420 nan 0.000 0.264 132 P C -0.983 176.330 177.300 0.021 0.000 1.183 132 P CA 0.198 63.297 63.100 -0.002 0.000 0.763 132 P CB 0.204 31.904 31.700 -0.001 0.000 0.807 133 F N 4.429 124.323 119.950 -0.093 0.000 2.350 133 F HA 0.479 5.006 4.527 0.001 0.000 0.365 133 F C 1.223 176.944 175.800 -0.131 0.000 1.122 133 F CA 0.162 58.085 58.000 -0.128 0.000 1.139 133 F CB -0.470 38.413 39.000 -0.195 0.000 1.220 133 F HN 0.674 nan 8.300 nan 0.000 0.499 134 G N 4.292 113.257 108.800 0.275 0.000 2.574 134 G HA2 -0.228 3.733 3.960 0.001 0.000 0.286 134 G HA3 -0.228 3.733 3.960 0.001 0.000 0.286 134 G C 0.691 175.634 174.900 0.072 0.000 1.212 134 G CA 0.264 45.453 45.100 0.148 0.000 0.979 134 G HN 1.365 nan 8.290 nan 0.000 0.557 135 A N -1.056 121.791 122.820 0.045 0.000 2.308 135 A HA 0.556 4.876 4.320 0.001 0.000 0.217 135 A C 2.171 179.766 177.584 0.019 0.000 1.216 135 A CA 1.362 53.419 52.037 0.033 0.000 0.864 135 A CB -0.110 18.914 19.000 0.040 0.000 0.902 135 A HN 1.312 nan 8.150 nan 0.000 0.499 136 I N -0.058 120.514 120.570 0.003 0.000 2.264 136 I HA -0.228 3.942 4.170 0.001 0.000 0.248 136 I C 1.976 178.090 176.117 -0.007 0.000 1.111 136 I CA 1.489 62.779 61.300 -0.017 0.000 1.382 136 I CB -0.082 37.879 38.000 -0.065 0.000 1.060 136 I HN 0.387 nan 8.210 nan 0.000 0.418 137 L N 0.194 121.418 121.223 0.002 0.000 2.291 137 L HA -0.128 4.212 4.340 0.001 0.000 0.214 137 L C 1.849 178.721 176.870 0.003 0.000 1.120 137 L CA 0.498 55.339 54.840 0.001 0.000 0.799 137 L CB -0.909 41.152 42.059 0.003 0.000 0.925 137 L HN 0.285 nan 8.230 nan 0.000 0.446 138 N N 0.475 119.180 118.700 0.008 0.000 2.430 138 N HA -0.139 4.601 4.740 0.001 0.000 0.186 138 N C 1.831 177.346 175.510 0.008 0.000 1.032 138 N CA 1.015 54.070 53.050 0.009 0.000 0.893 138 N CB -0.153 38.343 38.487 0.014 0.000 0.957 138 N HN 0.399 nan 8.380 nan 0.000 0.442 139 L N 0.093 121.320 121.223 0.006 0.000 2.201 139 L HA -0.075 4.265 4.340 0.001 0.000 0.212 139 L C 2.001 178.870 176.870 -0.001 0.000 1.105 139 L CA 0.425 55.267 54.840 0.004 0.000 0.775 139 L CB -0.218 41.843 42.059 0.003 0.000 0.913 139 L HN -0.024 nan 8.230 nan 0.000 0.440 140 V N 0.511 120.424 119.914 -0.002 0.000 2.295 140 V HA -0.161 3.959 4.120 0.001 0.000 0.246 140 V C -0.176 175.916 176.094 -0.003 0.000 1.049 140 V CA 1.863 64.161 62.300 -0.004 0.000 1.024 140 V CB -1.572 30.249 31.823 -0.004 0.000 0.648 140 V HN 0.384 nan 8.190 nan 0.000 0.447 141 P HA -0.045 nan 4.420 nan 0.000 0.226 141 P C 1.481 178.778 177.300 -0.004 0.000 1.153 141 P CA 1.143 64.241 63.100 -0.003 0.000 0.777 141 P CB -0.049 31.650 31.700 -0.001 0.000 0.794 142 L N -2.276 118.945 121.223 -0.004 0.000 2.567 142 L HA 0.234 4.575 4.340 0.001 0.000 0.225 142 L C 1.070 177.934 176.870 -0.010 0.000 1.119 142 L CA -0.315 54.521 54.840 -0.007 0.000 0.871 142 L CB -0.344 41.711 42.059 -0.007 0.000 1.036 142 L HN -0.136 nan 8.230 nan 0.000 0.459 143 A N -0.181 122.634 122.820 -0.008 0.000 2.312 143 A HA 0.379 4.699 4.320 0.001 0.000 0.326 143 A C 0.615 178.194 177.584 -0.008 0.000 1.172 143 A CA -0.442 51.589 52.037 -0.009 0.000 0.821 143 A CB 1.031 20.027 19.000 -0.008 0.000 1.166 143 A HN 0.118 nan 8.150 nan 0.000 0.493 144 E N 0.504 120.698 120.200 -0.009 0.000 2.152 144 E HA 0.024 4.375 4.350 0.001 0.000 0.192 144 E C 0.498 177.096 176.600 -0.003 0.000 0.983 144 E CA 1.399 57.796 56.400 -0.006 0.000 0.818 144 E CB 0.251 29.948 29.700 -0.006 0.000 0.758 144 E HN 0.501 nan 8.360 nan 0.000 0.467 145 S N -0.337 115.362 115.700 -0.003 0.000 2.571 145 S HA 0.564 5.035 4.470 0.001 0.000 0.284 145 S C -1.482 173.116 174.600 -0.003 0.000 1.128 145 S CA -0.816 57.383 58.200 -0.001 0.000 0.970 145 S CB 1.174 64.376 63.200 0.004 0.000 1.039 145 S HN -0.119 nan 8.310 nan 0.000 0.485 146 V N 4.779 124.690 119.914 -0.005 0.000 2.623 146 V HA 0.695 4.816 4.120 0.001 0.000 0.304 146 V C -0.365 175.724 176.094 -0.009 0.000 1.054 146 V CA -0.667 61.629 62.300 -0.008 0.000 0.882 146 V CB 1.644 33.462 31.823 -0.008 0.000 1.002 146 V HN 0.941 nan 8.190 nan 0.000 0.424 147 V N 1.681 121.588 119.914 -0.012 0.000 2.914 147 V HA 0.767 4.887 4.120 0.001 0.000 0.314 147 V C -0.707 175.374 176.094 -0.021 0.000 1.084 147 V CA -1.018 61.273 62.300 -0.014 0.000 0.963 147 V CB 2.036 33.852 31.823 -0.012 0.000 1.025 147 V HN 0.859 nan 8.190 nan 0.000 0.432 148 K N 3.503 123.888 120.400 -0.026 0.000 2.425 148 K HA 0.647 4.968 4.320 0.001 0.000 0.259 148 K C -0.850 175.726 176.600 -0.040 0.000 0.978 148 K CA -0.703 55.562 56.287 -0.037 0.000 0.883 148 K CB 1.276 33.751 32.500 -0.043 0.000 1.110 148 K HN 0.859 nan 8.250 nan 0.000 0.436 149 L N 2.566 123.765 121.223 -0.040 0.000 2.466 149 L HA 0.330 4.671 4.340 0.001 0.000 0.257 149 L C 0.707 177.547 176.870 -0.049 0.000 1.189 149 L CA -0.494 54.325 54.840 -0.035 0.000 0.813 149 L CB 1.065 43.109 42.059 -0.025 0.000 1.118 149 L HN 0.745 nan 8.230 nan 0.000 0.471 150 T N -1.438 113.094 114.554 -0.037 0.000 2.912 150 T HA 0.789 5.140 4.350 0.001 0.000 0.288 150 T C -0.327 174.367 174.700 -0.009 0.000 1.030 150 T CA -0.748 61.326 62.100 -0.045 0.000 1.020 150 T CB 2.083 70.925 68.868 -0.042 0.000 1.056 150 T HN 0.702 nan 8.240 nan 0.000 0.480 151 A N 1.434 124.256 122.820 0.003 0.000 2.352 151 A HA 0.828 5.149 4.320 0.001 0.000 0.299 151 A C -0.311 177.304 177.584 0.051 0.000 1.160 151 A CA -0.903 51.168 52.037 0.057 0.000 0.933 151 A CB 0.923 19.992 19.000 0.115 0.000 1.387 151 A HN 0.847 nan 8.150 nan 0.000 0.487 152 V N 0.053 120.012 119.914 0.075 0.000 2.439 152 V HA 0.239 4.359 4.120 0.001 0.000 0.282 152 V C 0.478 176.604 176.094 0.053 0.000 1.039 152 V CA -0.695 61.650 62.300 0.075 0.000 0.913 152 V CB 0.948 32.836 31.823 0.108 0.000 0.983 152 V HN 0.943 nan 8.190 nan 0.000 0.460 153 C N 6.532 125.840 119.300 0.013 0.000 2.638 153 C HA 0.149 4.610 4.460 0.001 0.000 0.410 153 C C 1.764 176.619 174.990 -0.226 0.000 1.404 153 C CA -0.053 58.929 59.018 -0.061 0.000 1.651 153 C CB -0.991 26.705 27.740 -0.074 0.000 2.495 153 C HN 0.975 nan 8.230 nan 0.000 0.606 154 M N 3.280 122.742 119.600 -0.231 0.000 2.619 154 M HA 0.015 4.495 4.480 0.001 0.000 0.251 154 M C 1.710 177.663 176.300 -0.578 0.000 1.106 154 M CA 1.341 56.418 55.300 -0.372 0.000 1.086 154 M CB -0.041 32.240 32.600 -0.532 0.000 1.465 154 M HN 0.788 nan 8.290 nan 0.000 0.506 155 E N -1.248 118.627 120.200 -0.543 0.000 2.364 155 E HA -0.011 4.339 4.350 0.001 0.000 0.203 155 E C 1.591 177.812 176.600 -0.632 0.000 0.888 155 E CA 0.597 56.731 56.400 -0.443 0.000 0.989 155 E CB 0.576 30.204 29.700 -0.120 0.000 0.985 155 E HN 0.660 nan 8.360 nan 0.000 0.499 156 C N -1.535 117.355 119.300 -0.683 0.000 3.724 156 C HA 0.383 4.843 4.460 0.001 0.000 0.327 156 C C 0.427 175.232 174.990 -0.307 0.000 1.490 156 C CA -0.572 58.193 59.018 -0.422 0.000 1.825 156 C CB -0.689 26.980 27.740 -0.118 0.000 2.613 156 C HN 0.425 nan 8.230 nan 0.000 0.692 157 F N 0.615 120.572 119.950 0.012 0.000 2.871 157 F HA -0.172 4.356 4.527 0.001 0.000 0.326 157 F C 0.932 176.739 175.800 0.012 0.000 0.675 157 F CA 1.078 59.080 58.000 0.004 0.000 1.188 157 F CB -2.277 36.720 39.000 -0.004 0.000 1.567 157 F HN 0.398 nan 8.300 nan 0.000 0.325 158 R N 0.600 121.146 120.500 0.077 0.000 2.668 158 R HA 0.409 4.749 4.340 0.001 0.000 0.268 158 R C 0.580 176.907 176.300 0.045 0.000 1.232 158 R CA -0.735 55.404 56.100 0.065 0.000 1.166 158 R CB 0.244 30.573 30.300 0.049 0.000 1.179 158 R HN 0.215 nan 8.270 nan 0.000 0.606 159 E N -0.202 120.017 120.200 0.031 0.000 2.392 159 E HA 0.218 4.569 4.350 0.001 0.000 0.264 159 E C -1.162 175.430 176.600 -0.014 0.000 1.024 159 E CA -0.111 56.294 56.400 0.009 0.000 0.903 159 E CB 0.911 30.609 29.700 -0.004 0.000 0.963 159 E HN 0.524 nan 8.360 nan 0.000 0.432 160 A N 2.761 125.561 122.820 -0.033 0.000 2.331 160 A HA 0.648 4.968 4.320 0.001 0.000 0.320 160 A C 0.018 177.484 177.584 -0.196 0.000 1.138 160 A CA -0.082 51.914 52.037 -0.069 0.000 0.790 160 A CB 1.645 20.652 19.000 0.011 0.000 1.206 160 A HN 0.670 nan 8.150 nan 0.000 0.470 161 A N 1.552 124.080 122.820 -0.486 0.000 2.419 161 A HA 0.592 4.912 4.320 0.001 0.000 0.233 161 A C -0.210 176.875 177.584 -0.833 0.000 1.217 161 A CA 0.395 51.987 52.037 -0.741 0.000 0.944 161 A CB 0.180 18.542 19.000 -1.064 0.000 1.025 161 A HN 0.725 nan 8.150 nan 0.000 0.524 162 Y N -1.292 119.000 120.300 -0.014 0.000 2.602 162 Y HA 0.638 5.188 4.550 0.001 0.000 0.342 162 Y C 0.056 176.005 175.900 0.082 0.000 1.029 162 Y CA -1.351 56.730 58.100 -0.031 0.000 1.080 162 Y CB 1.232 39.588 38.460 -0.173 0.000 1.284 162 Y HN -0.121 nan 8.280 nan 0.000 0.485 163 T N 1.532 116.259 114.554 0.289 0.000 2.792 163 T HA 0.396 4.747 4.350 0.001 0.000 0.280 163 T C -0.836 174.136 174.700 0.452 0.000 0.990 163 T CA -1.034 61.252 62.100 0.310 0.000 0.960 163 T CB 1.042 70.007 68.868 0.163 0.000 0.939 163 T HN 0.481 nan 8.240 nan 0.000 0.439 164 K N 2.550 123.214 120.400 0.440 0.000 2.185 164 K HA 0.453 4.773 4.320 0.001 0.000 0.269 164 K C -0.048 176.743 176.600 0.318 0.000 0.987 164 K CA -0.884 55.594 56.287 0.319 0.000 0.865 164 K CB 1.117 33.706 32.500 0.149 0.000 1.090 164 K HN 0.473 nan 8.250 nan 0.000 0.450 165 R N 4.911 125.560 120.500 0.247 0.000 2.340 165 R HA 0.155 4.495 4.340 0.001 0.000 0.300 165 R C 0.365 176.567 176.300 -0.163 0.000 1.069 165 R CA -0.179 55.885 56.100 -0.061 0.000 0.984 165 R CB 0.481 30.653 30.300 -0.213 0.000 1.003 165 R HN 0.820 nan 8.270 nan 0.000 0.459 166 L N 3.061 124.119 121.223 -0.276 0.000 2.270 166 L HA 0.200 4.540 4.340 0.001 0.000 0.210 166 L C 1.431 178.177 176.870 -0.208 0.000 1.104 166 L CA 0.578 55.266 54.840 -0.253 0.000 0.804 166 L CB -0.177 41.700 42.059 -0.303 0.000 0.937 166 L HN 0.772 nan 8.230 nan 0.000 0.450 167 G N -0.641 108.015 108.800 -0.241 0.000 2.532 167 G HA2 0.294 4.255 3.960 0.001 0.000 0.291 167 G HA3 0.294 4.255 3.960 0.001 0.000 0.291 167 G C 0.758 175.558 174.900 -0.168 0.000 1.349 167 G CA 0.420 45.405 45.100 -0.191 0.000 1.038 167 G HN 0.155 nan 8.290 nan 0.000 0.518 168 T N -2.181 112.294 114.554 -0.133 0.000 3.069 168 T HA 0.205 4.556 4.350 0.001 0.000 0.252 168 T C 0.428 175.064 174.700 -0.108 0.000 1.053 168 T CA -0.077 61.965 62.100 -0.095 0.000 0.964 168 T CB -0.009 68.822 68.868 -0.062 0.000 1.005 168 T HN 0.440 nan 8.240 nan 0.000 0.532 169 E N 1.552 121.654 120.200 -0.164 0.000 2.502 169 E HA 0.204 4.555 4.350 0.001 0.000 0.261 169 E C 0.826 177.307 176.600 -0.198 0.000 0.974 169 E CA 0.018 56.316 56.400 -0.169 0.000 0.936 169 E CB 0.537 30.117 29.700 -0.199 0.000 0.926 169 E HN 0.054 nan 8.360 nan 0.000 0.459 170 K N 2.020 122.374 120.400 -0.078 0.000 2.373 170 K HA 0.003 4.323 4.320 0.001 0.000 0.200 170 K C -0.337 176.326 176.600 0.106 0.000 1.054 170 K CA 0.026 56.345 56.287 0.054 0.000 1.065 170 K CB 0.452 33.009 32.500 0.094 0.000 0.886 170 K HN 0.571 nan 8.250 nan 0.000 0.546 171 E N 0.503 120.712 120.200 0.014 0.000 2.366 171 E HA 0.004 4.354 4.350 0.001 0.000 0.266 171 E C 0.752 177.404 176.600 0.086 0.000 1.051 171 E CA -0.102 56.334 56.400 0.060 0.000 0.884 171 E CB 1.358 31.079 29.700 0.035 0.000 1.006 171 E HN -0.200 nan 8.360 nan 0.000 0.417 172 V N 2.074 122.081 119.914 0.156 0.000 2.237 172 V HA -0.241 3.879 4.120 0.001 0.000 0.245 172 V C 1.454 177.659 176.094 0.185 0.000 1.046 172 V CA 2.211 64.612 62.300 0.168 0.000 1.007 172 V CB -0.691 31.141 31.823 0.016 0.000 0.638 172 V HN 0.841 nan 8.190 nan 0.000 0.445 173 E N 0.780 121.117 120.200 0.228 0.000 2.003 173 E HA 0.297 4.648 4.350 0.001 0.000 0.279 173 E C -1.336 175.375 176.600 0.184 0.000 1.132 173 E CA -0.100 56.490 56.400 0.318 0.000 0.888 173 E CB 0.531 30.407 29.700 0.293 0.000 1.056 173 E HN 0.263 nan 8.360 nan 0.000 0.399 174 V N 6.905 126.957 119.914 0.229 0.000 2.419 174 V HA 0.221 4.341 4.120 0.001 0.000 0.287 174 V C -0.120 176.133 176.094 0.266 0.000 1.017 174 V CA -0.925 61.472 62.300 0.162 0.000 0.844 174 V CB 1.111 32.968 31.823 0.057 0.000 1.011 174 V HN 0.668 nan 8.190 nan 0.000 0.429 175 I N 3.981 124.646 120.570 0.159 0.000 2.588 175 I HA 0.691 4.862 4.170 0.001 0.000 0.283 175 I C 0.938 177.174 176.117 0.200 0.000 1.119 175 I CA 0.858 62.251 61.300 0.156 0.000 1.419 175 I CB 0.709 38.733 38.000 0.041 0.000 1.394 175 I HN 0.832 nan 8.210 nan 0.000 0.562 176 G N 3.505 112.459 108.800 0.255 0.000 2.328 176 G HA2 0.490 4.451 3.960 0.001 0.000 0.299 176 G HA3 0.490 4.451 3.960 0.001 0.000 0.299 176 G C -0.692 174.422 174.900 0.357 0.000 1.435 176 G CA -0.200 45.070 45.100 0.283 0.000 0.865 176 G HN 0.882 nan 8.290 nan 0.000 0.601 177 G N -1.116 107.892 108.800 0.347 0.000 3.039 177 G HA2 0.705 4.665 3.960 0.001 0.000 0.159 177 G HA3 0.705 4.665 3.960 0.001 0.000 0.159 177 G C 1.400 176.648 174.900 0.579 0.000 1.284 177 G CA 0.711 46.074 45.100 0.438 0.000 0.996 177 G HN 1.713 nan 8.290 nan 0.000 0.592 178 A N 0.113 123.197 122.820 0.439 0.000 2.119 178 A HA 0.036 4.356 4.320 0.001 0.000 0.217 178 A C 1.867 179.584 177.584 0.221 0.000 1.153 178 A CA 2.011 54.194 52.037 0.243 0.000 0.692 178 A CB -0.542 18.340 19.000 -0.196 0.000 0.799 178 A HN 0.625 nan 8.150 nan 0.000 0.458 179 D N -0.063 120.436 120.400 0.165 0.000 2.264 179 D HA -0.158 4.482 4.640 0.001 0.000 0.208 179 D C 1.358 177.680 176.300 0.036 0.000 0.966 179 D CA 1.181 55.237 54.000 0.092 0.000 0.864 179 D CB -0.175 40.665 40.800 0.066 0.000 0.933 179 D HN 0.483 nan 8.370 nan 0.000 0.499 180 K N -1.442 118.994 120.400 0.061 0.000 2.391 180 K HA 0.124 4.445 4.320 0.001 0.000 0.197 180 K C -0.320 176.056 176.600 -0.373 0.000 1.087 180 K CA 0.012 56.187 56.287 -0.188 0.000 1.012 180 K CB 1.152 33.497 32.500 -0.258 0.000 0.925 180 K HN 0.117 nan 8.250 nan 0.000 0.547 181 Y N -0.350 120.065 120.300 0.192 0.000 2.562 181 Y HA 0.348 4.898 4.550 0.001 0.000 0.345 181 Y C -0.498 175.709 175.900 0.511 0.000 1.045 181 Y CA -0.933 57.328 58.100 0.268 0.000 1.028 181 Y CB 1.795 40.433 38.460 0.297 0.000 1.297 181 Y HN -0.083 nan 8.280 nan 0.000 0.463 182 H N 0.140 119.483 119.070 0.455 0.000 2.538 182 H HA 0.444 5.000 4.556 0.001 0.000 0.353 182 H C -0.805 174.769 175.328 0.409 0.000 1.109 182 H CA -1.171 55.087 56.048 0.349 0.000 1.192 182 H CB 1.834 31.689 29.762 0.157 0.000 1.555 182 H HN 0.692 nan 8.280 nan 0.000 0.518 183 S N 2.302 118.337 115.700 0.558 0.000 2.549 183 S HA 0.341 4.812 4.470 0.001 0.000 0.283 183 S C 0.314 175.051 174.600 0.229 0.000 1.320 183 S CA -0.728 57.692 58.200 0.367 0.000 1.058 183 S CB 0.653 64.062 63.200 0.349 0.000 0.882 183 S HN 0.452 nan 8.310 nan 0.000 0.498 184 V N -0.741 119.306 119.914 0.222 0.000 3.114 184 V HA 0.759 4.879 4.120 0.001 0.000 0.308 184 V C 0.384 176.598 176.094 0.201 0.000 1.168 184 V CA -1.337 61.079 62.300 0.192 0.000 1.015 184 V CB 0.616 32.590 31.823 0.252 0.000 1.050 184 V HN 1.296 nan 8.190 nan 0.000 0.433 185 C N 1.988 121.387 119.300 0.165 0.000 2.470 185 C HA 0.585 5.045 4.460 0.001 0.000 0.350 185 C C 2.005 177.201 174.990 0.344 0.000 1.341 185 C CA 0.117 59.256 59.018 0.202 0.000 2.440 185 C CB 0.646 28.456 27.740 0.116 0.000 2.295 185 C HN 1.228 nan 8.230 nan 0.000 0.645 186 R N -0.219 120.511 120.500 0.384 0.000 2.083 186 R HA -0.091 4.250 4.340 0.001 0.000 0.237 186 R C 2.044 178.508 176.300 0.273 0.000 1.137 186 R CA 1.862 58.129 56.100 0.278 0.000 0.951 186 R CB -0.409 30.059 30.300 0.280 0.000 0.851 186 R HN 0.882 nan 8.270 nan 0.000 0.434 187 L N -0.202 121.157 121.223 0.228 0.000 2.046 187 L HA -0.244 4.097 4.340 0.001 0.000 0.208 187 L C 2.673 179.650 176.870 0.179 0.000 1.077 187 L CA 1.260 56.221 54.840 0.201 0.000 0.747 187 L CB -0.341 41.797 42.059 0.131 0.000 0.896 187 L HN 0.416 nan 8.230 nan 0.000 0.432 188 C N -1.684 117.701 119.300 0.141 0.000 2.450 188 C HA -0.164 4.296 4.460 0.001 0.000 0.279 188 C C 2.662 177.704 174.990 0.088 0.000 1.335 188 C CA -0.109 58.968 59.018 0.098 0.000 1.749 188 C CB -0.813 26.966 27.740 0.066 0.000 1.963 188 C HN 0.503 nan 8.230 nan 0.000 0.501 189 Y N 0.431 120.712 120.300 -0.031 0.000 2.151 189 Y HA -0.186 4.365 4.550 0.001 0.000 0.284 189 Y C 1.597 177.341 175.900 -0.260 0.000 1.166 189 Y CA 1.753 59.729 58.100 -0.207 0.000 1.163 189 Y CB -0.286 37.901 38.460 -0.455 0.000 0.974 189 Y HN 0.319 nan 8.280 nan 0.000 0.511 190 F N 1.246 121.252 119.950 0.093 0.000 2.645 190 F HA 0.231 4.759 4.527 0.001 0.000 0.300 190 F C 0.222 176.016 175.800 -0.011 0.000 1.115 190 F CA 0.494 58.512 58.000 0.030 0.000 1.355 190 F CB -0.492 38.561 39.000 0.088 0.000 1.026 190 F HN 0.045 nan 8.300 nan 0.000 0.536 191 K N 0.000 120.463 120.400 0.105 0.000 2.780 191 K HA 0.000 4.321 4.320 0.001 0.000 0.191 191 K CA 0.000 56.309 56.287 0.036 0.000 0.838 191 K CB 0.000 32.524 32.500 0.040 0.000 1.064 191 K HN 0.000 nan 8.250 nan 0.000 0.543