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 1zb6_1_A DATA FIRST_RESID 3 DATA SEQUENCE EAADVERVYA AMEEAAGLLG VACARDKIYP LLSTFQDTLV EGGSVVVFSM DATA SEQUENCE ASGRHSTELD FSISVPTSHG DPYATVVEKG LFPATGHPVD DLLADTQKHL DATA SEQUENCE PVSMFAIDGE VTGGFKKTYA FFPTDNMPGV AELSAIPSMP PAVAENAELF DATA SEQUENCE ARYGLDKVQM TSMDYKKRQV NLYFSELSAQ TLEAESVLAL VRELGLHVPN DATA SEQUENCE ELGLKFCKRS FSVYPTLNWE TGKIDRLCFA VISNDPTLVP SSDEGDIEKF DATA SEQUENCE HNYATKAPYA YVGEKRTLVY GLTLSPKEEY YKLGAYYHIT DVQRGLLKAF DATA SEQUENCE D 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.622 176.600 0.036 0.000 1.382 3 E CA 0.000 56.419 56.400 0.032 0.000 0.976 3 E CB 0.000 29.726 29.700 0.043 0.000 0.812 4 A N 3.101 125.947 122.820 0.043 0.000 1.929 4 A HA 0.188 4.508 4.320 -0.001 0.000 0.216 4 A C 1.984 179.612 177.584 0.075 0.000 1.176 4 A CA 1.877 53.951 52.037 0.061 0.000 0.628 4 A CB -0.733 18.305 19.000 0.063 0.000 0.816 4 A HN 0.745 nan 8.150 nan 0.000 0.444 5 A N 0.320 123.181 122.820 0.068 0.000 1.877 5 A HA -0.190 4.129 4.320 -0.001 0.000 0.216 5 A C 1.799 179.441 177.584 0.097 0.000 1.186 5 A CA 1.819 53.904 52.037 0.079 0.000 0.620 5 A CB -0.564 18.476 19.000 0.066 0.000 0.822 5 A HN 0.478 nan 8.150 nan 0.000 0.443 6 D N -0.121 120.335 120.400 0.092 0.000 2.084 6 D HA -0.116 4.524 4.640 -0.001 0.000 0.194 6 D C 2.162 178.527 176.300 0.108 0.000 0.990 6 D CA 1.667 55.740 54.000 0.121 0.000 0.826 6 D CB -0.565 40.305 40.800 0.116 0.000 0.971 6 D HN 0.213 nan 8.370 nan 0.000 0.453 7 V N 1.543 121.483 119.914 0.043 0.000 2.287 7 V HA -0.239 3.880 4.120 -0.001 0.000 0.248 7 V C 2.305 178.397 176.094 -0.003 0.000 1.053 7 V CA 1.757 64.020 62.300 -0.060 0.000 1.027 7 V CB -0.515 31.178 31.823 -0.217 0.000 0.646 7 V HN 0.206 nan 8.190 nan 0.000 0.447 8 E N -0.381 119.882 120.200 0.105 0.000 2.150 8 E HA -0.214 4.135 4.350 -0.001 0.000 0.193 8 E C 2.408 179.119 176.600 0.186 0.000 0.985 8 E CA 0.934 57.462 56.400 0.213 0.000 0.814 8 E CB -0.146 29.671 29.700 0.195 0.000 0.752 8 E HN 0.489 nan 8.360 nan 0.000 0.466 9 R N 0.793 121.387 120.500 0.156 0.000 2.066 9 R HA -0.102 4.237 4.340 -0.001 0.000 0.232 9 R C 2.203 178.594 176.300 0.151 0.000 1.131 9 R CA 0.997 57.199 56.100 0.170 0.000 0.955 9 R CB -0.063 30.364 30.300 0.212 0.000 0.851 9 R HN -0.002 nan 8.270 nan 0.000 0.432 10 V N 0.273 120.279 119.914 0.153 0.000 2.358 10 V HA -0.232 3.887 4.120 -0.001 0.000 0.246 10 V C 1.961 178.036 176.094 -0.033 0.000 1.047 10 V CA 1.715 64.051 62.300 0.059 0.000 1.035 10 V CB -0.660 31.223 31.823 0.100 0.000 0.658 10 V HN 0.400 nan 8.190 nan 0.000 0.452 11 Y N 1.241 121.492 120.300 -0.080 0.000 2.293 11 Y HA -0.132 4.417 4.550 -0.002 0.000 0.291 11 Y C 2.307 178.138 175.900 -0.115 0.000 1.137 11 Y CA 1.076 59.117 58.100 -0.097 0.000 1.202 11 Y CB -0.397 38.089 38.460 0.043 0.000 0.990 11 Y HN 0.164 nan 8.280 nan 0.000 0.537 12 A N 0.279 123.068 122.820 -0.053 0.000 1.873 12 A HA -0.083 4.236 4.320 -0.001 0.000 0.215 12 A C 2.426 179.854 177.584 -0.260 0.000 1.186 12 A CA 1.760 53.727 52.037 -0.117 0.000 0.616 12 A CB -1.434 17.570 19.000 0.006 0.000 0.823 12 A HN 0.533 nan 8.150 nan 0.000 0.442 13 A N -0.923 121.715 122.820 -0.303 0.000 1.933 13 A HA -0.095 4.224 4.320 -0.001 0.000 0.218 13 A C 2.256 179.425 177.584 -0.692 0.000 1.175 13 A CA 1.770 53.548 52.037 -0.432 0.000 0.628 13 A CB -0.501 18.017 19.000 -0.803 0.000 0.814 13 A HN 0.573 nan 8.150 nan 0.000 0.444 14 M N -0.594 118.500 119.600 -0.844 0.000 2.086 14 M HA -0.187 4.292 4.480 -0.001 0.000 0.261 14 M C 2.039 177.873 176.300 -0.777 0.000 1.067 14 M CA 1.976 56.586 55.300 -1.149 0.000 1.116 14 M CB -0.250 31.850 32.600 -0.833 0.000 1.348 14 M HN 0.534 nan 8.290 nan 0.000 0.407 15 E N -0.259 119.537 120.200 -0.672 0.000 2.077 15 E HA -0.274 4.075 4.350 -0.001 0.000 0.193 15 E C 1.845 178.252 176.600 -0.322 0.000 0.989 15 E CA 1.564 57.679 56.400 -0.475 0.000 0.800 15 E CB -0.213 29.224 29.700 -0.438 0.000 0.746 15 E HN 0.598 nan 8.360 nan 0.000 0.452 16 E N 0.701 120.714 120.200 -0.312 0.000 2.038 16 E HA -0.233 4.116 4.350 -0.001 0.000 0.195 16 E C 2.092 178.577 176.600 -0.192 0.000 1.000 16 E CA 1.133 57.409 56.400 -0.207 0.000 0.803 16 E CB -0.095 29.499 29.700 -0.176 0.000 0.750 16 E HN 0.215 nan 8.360 nan 0.000 0.448 17 A N 1.188 123.836 122.820 -0.287 0.000 1.883 17 A HA -0.173 4.147 4.320 -0.001 0.000 0.217 17 A C 2.417 179.967 177.584 -0.056 0.000 1.186 17 A CA 2.142 54.075 52.037 -0.175 0.000 0.624 17 A CB -0.937 17.859 19.000 -0.340 0.000 0.822 17 A HN 0.441 nan 8.150 nan 0.000 0.444 18 A N -0.604 122.109 122.820 -0.177 0.000 1.972 18 A HA 0.141 4.461 4.320 -0.001 0.000 0.219 18 A C 2.387 179.932 177.584 -0.065 0.000 1.169 18 A CA 1.884 53.856 52.037 -0.108 0.000 0.635 18 A CB -1.352 17.552 19.000 -0.160 0.000 0.810 18 A HN 0.743 nan 8.150 nan 0.000 0.446 19 G N 0.206 108.955 108.800 -0.086 0.000 2.459 19 G HA2 -0.227 3.733 3.960 -0.001 0.000 0.217 19 G HA3 -0.227 3.733 3.960 -0.001 0.000 0.217 19 G C 1.521 176.413 174.900 -0.015 0.000 1.183 19 G CA 1.082 46.149 45.100 -0.054 0.000 0.776 19 G HN 0.446 nan 8.290 nan 0.000 0.552 20 L N -0.116 121.112 121.223 0.007 0.000 2.089 20 L HA -0.112 4.227 4.340 -0.001 0.000 0.213 20 L C 2.642 179.551 176.870 0.064 0.000 1.079 20 L CA 0.834 55.704 54.840 0.051 0.000 0.758 20 L CB -0.357 41.759 42.059 0.094 0.000 0.891 20 L HN 0.198 nan 8.230 nan 0.000 0.433 21 L N -0.626 120.628 121.223 0.053 0.000 2.591 21 L HA 0.155 4.494 4.340 -0.001 0.000 0.228 21 L C 1.358 178.222 176.870 -0.011 0.000 1.133 21 L CA 0.372 55.212 54.840 0.001 0.000 0.880 21 L CB -0.391 41.636 42.059 -0.053 0.000 1.033 21 L HN 0.460 nan 8.230 nan 0.000 0.450 22 G N 0.930 109.726 108.800 -0.007 0.000 2.221 22 G HA2 -0.233 3.727 3.960 -0.001 0.000 0.265 22 G HA3 -0.233 3.727 3.960 -0.001 0.000 0.265 22 G C -0.027 174.863 174.900 -0.016 0.000 1.041 22 G CA 0.189 45.283 45.100 -0.010 0.000 0.807 22 G HN 0.140 nan 8.290 nan 0.000 0.502 23 V N -0.108 119.791 119.914 -0.024 0.000 2.630 23 V HA 0.843 4.962 4.120 -0.001 0.000 0.305 23 V C 0.744 176.821 176.094 -0.028 0.000 1.046 23 V CA -0.401 61.885 62.300 -0.023 0.000 0.934 23 V CB 1.822 33.630 31.823 -0.025 0.000 1.003 23 V HN 1.114 nan 8.190 nan 0.000 0.451 24 A N 2.695 125.507 122.820 -0.014 0.000 2.309 24 A HA 0.592 4.911 4.320 -0.001 0.000 0.298 24 A C -0.138 177.445 177.584 -0.001 0.000 1.165 24 A CA -0.278 51.753 52.037 -0.011 0.000 0.821 24 A CB 0.508 19.510 19.000 0.003 0.000 1.102 24 A HN 0.871 nan 8.150 nan 0.000 0.500 25 C N 1.213 120.508 119.300 -0.008 0.000 2.351 25 C HA 0.758 5.217 4.460 -0.001 0.000 0.359 25 C C 0.938 175.982 174.990 0.090 0.000 1.193 25 C CA 0.114 59.145 59.018 0.021 0.000 2.270 25 C CB 0.991 28.697 27.740 -0.057 0.000 2.369 25 C HN 0.969 nan 8.230 nan 0.000 0.553 26 A N 2.109 125.011 122.820 0.136 0.000 2.431 26 A HA 0.467 4.786 4.320 -0.001 0.000 0.318 26 A C 0.998 178.685 177.584 0.170 0.000 1.330 26 A CA -0.440 51.677 52.037 0.133 0.000 0.804 26 A CB 0.113 19.181 19.000 0.114 0.000 1.135 26 A HN 0.989 nan 8.150 nan 0.000 0.483 27 R N 1.514 122.106 120.500 0.153 0.000 2.117 27 R HA -0.175 4.164 4.340 -0.001 0.000 0.243 27 R C 0.949 177.265 176.300 0.027 0.000 1.143 27 R CA 2.354 58.471 56.100 0.028 0.000 0.968 27 R CB -0.006 30.211 30.300 -0.139 0.000 0.863 27 R HN 0.801 nan 8.270 nan 0.000 0.444 28 D N 0.161 120.586 120.400 0.042 0.000 2.149 28 D HA -0.166 4.474 4.640 -0.001 0.000 0.198 28 D C 1.056 177.416 176.300 0.100 0.000 0.990 28 D CA 1.374 55.405 54.000 0.051 0.000 0.839 28 D CB 0.043 40.870 40.800 0.044 0.000 0.948 28 D HN 0.393 nan 8.370 nan 0.000 0.460 29 K N -0.250 120.231 120.400 0.136 0.000 2.374 29 K HA 0.133 4.452 4.320 -0.001 0.000 0.196 29 K C 1.266 178.013 176.600 0.244 0.000 1.023 29 K CA -0.079 56.322 56.287 0.189 0.000 1.103 29 K CB 1.233 33.851 32.500 0.197 0.000 0.848 29 K HN 0.082 nan 8.250 nan 0.000 0.528 30 I N -0.890 119.802 120.570 0.205 0.000 3.443 30 I HA -0.045 4.124 4.170 -0.001 0.000 0.277 30 I C 1.825 178.013 176.117 0.118 0.000 1.169 30 I CA 0.590 61.996 61.300 0.177 0.000 1.419 30 I CB -0.959 37.167 38.000 0.210 0.000 1.331 30 I HN 0.013 nan 8.210 nan 0.000 0.458 31 Y N 2.505 122.756 120.300 -0.082 0.000 2.128 31 Y HA -0.136 4.413 4.550 -0.001 0.000 0.284 31 Y C -0.370 175.521 175.900 -0.016 0.000 1.154 31 Y CA 2.480 60.507 58.100 -0.122 0.000 1.149 31 Y CB -1.750 36.572 38.460 -0.230 0.000 0.976 31 Y HN 0.127 nan 8.280 nan 0.000 0.505 32 P HA -0.197 nan 4.420 nan 0.000 0.218 32 P C 1.609 178.967 177.300 0.096 0.000 1.148 32 P CA 1.306 64.467 63.100 0.101 0.000 0.822 32 P CB -0.017 31.743 31.700 0.099 0.000 0.784 33 L N -1.192 120.130 121.223 0.166 0.000 2.068 33 L HA -0.048 4.292 4.340 -0.001 0.000 0.204 33 L C 2.193 179.236 176.870 0.290 0.000 1.076 33 L CA 1.614 56.623 54.840 0.280 0.000 0.753 33 L CB -1.293 41.009 42.059 0.405 0.000 0.910 33 L HN -0.134 nan 8.230 nan 0.000 0.439 34 L N -1.364 119.940 121.223 0.134 0.000 2.083 34 L HA -0.213 4.126 4.340 -0.001 0.000 0.209 34 L C 2.463 179.342 176.870 0.014 0.000 1.083 34 L CA 1.274 56.152 54.840 0.063 0.000 0.752 34 L CB -0.721 41.254 42.059 -0.141 0.000 0.899 34 L HN 0.229 nan 8.230 nan 0.000 0.433 35 S N -0.665 114.986 115.700 -0.081 0.000 2.348 35 S HA -0.181 4.289 4.470 -0.001 0.000 0.221 35 S C 1.991 176.549 174.600 -0.071 0.000 1.033 35 S CA 1.881 60.031 58.200 -0.082 0.000 1.010 35 S CB -0.390 62.771 63.200 -0.065 0.000 0.891 35 S HN 0.439 nan 8.310 nan 0.000 0.442 36 T N 1.176 115.668 114.554 -0.103 0.000 2.778 36 T HA -0.098 4.251 4.350 -0.001 0.000 0.269 36 T C 0.639 175.028 174.700 -0.519 0.000 1.050 36 T CA 1.212 63.112 62.100 -0.334 0.000 1.137 36 T CB -0.355 68.247 68.868 -0.445 0.000 0.860 36 T HN 0.392 nan 8.240 nan 0.000 0.468 37 F N 1.224 121.193 119.950 0.030 0.000 2.855 37 F HA 0.261 4.787 4.527 -0.002 0.000 0.317 37 F C 1.832 177.674 175.800 0.072 0.000 1.169 37 F CA -0.983 57.062 58.000 0.075 0.000 1.299 37 F CB -0.187 38.889 39.000 0.128 0.000 0.962 37 F HN 0.153 nan 8.300 nan 0.000 0.506 38 Q N -0.433 119.433 119.800 0.109 0.000 2.124 38 Q HA -0.194 4.145 4.340 -0.001 0.000 0.202 38 Q C 0.752 176.818 176.000 0.110 0.000 0.977 38 Q CA 1.927 57.780 55.803 0.083 0.000 0.850 38 Q CB -0.338 28.408 28.738 0.013 0.000 0.901 38 Q HN 0.271 nan 8.270 nan 0.000 0.429 39 D N 1.156 121.608 120.400 0.088 0.000 2.351 39 D HA -0.098 4.541 4.640 -0.001 0.000 0.216 39 D C 1.786 178.260 176.300 0.290 0.000 0.968 39 D CA 1.725 55.793 54.000 0.113 0.000 0.899 39 D CB 0.082 40.840 40.800 -0.069 0.000 0.907 39 D HN 0.625 nan 8.370 nan 0.000 0.514 40 T N -1.980 112.779 114.554 0.341 0.000 3.044 40 T HA 0.065 4.414 4.350 -0.001 0.000 0.255 40 T C 1.993 176.816 174.700 0.204 0.000 1.073 40 T CA -0.089 62.189 62.100 0.295 0.000 1.125 40 T CB -0.355 68.688 68.868 0.292 0.000 0.908 40 T HN 0.081 nan 8.240 nan 0.000 0.480 41 L N 2.127 123.475 121.223 0.208 0.000 2.700 41 L HA 0.177 4.516 4.340 -0.001 0.000 0.240 41 L C 0.206 177.211 176.870 0.225 0.000 1.162 41 L CA -0.217 54.761 54.840 0.230 0.000 0.874 41 L CB -0.605 41.575 42.059 0.202 0.000 1.001 41 L HN 0.158 nan 8.230 nan 0.000 0.447 42 V N 1.156 121.159 119.914 0.148 0.000 2.415 42 V HA -0.010 4.109 4.120 -0.001 0.000 0.267 42 V C 0.753 176.854 176.094 0.012 0.000 1.042 42 V CA -0.489 61.860 62.300 0.082 0.000 1.000 42 V CB 0.158 32.021 31.823 0.066 0.000 1.015 42 V HN 0.324 nan 8.190 nan 0.000 0.478 43 E N 3.814 123.967 120.200 -0.079 0.000 2.765 43 E HA 0.254 4.604 4.350 -0.001 0.000 0.256 43 E C 1.075 177.594 176.600 -0.135 0.000 0.935 43 E CA 0.989 57.243 56.400 -0.243 0.000 0.954 43 E CB 0.321 29.857 29.700 -0.274 0.000 0.908 43 E HN 0.963 nan 8.360 nan 0.000 0.500 44 G N 2.386 111.103 108.800 -0.139 0.000 3.154 44 G HA2 -0.144 3.815 3.960 -0.001 0.000 0.114 44 G HA3 -0.144 3.815 3.960 -0.001 0.000 0.114 44 G C 0.654 175.505 174.900 -0.081 0.000 2.421 44 G CA -0.266 44.780 45.100 -0.090 0.000 1.271 44 G HN 0.641 nan 8.290 nan 0.000 0.371 45 G N 0.983 109.746 108.800 -0.061 0.000 3.707 45 G HA2 0.482 4.441 3.960 -0.001 0.000 0.286 45 G HA3 0.482 4.441 3.960 -0.001 0.000 0.286 45 G C 0.230 175.093 174.900 -0.061 0.000 1.112 45 G CA 1.414 46.472 45.100 -0.069 0.000 0.861 45 G HN 1.128 nan 8.290 nan 0.000 0.534 46 S N -0.049 115.634 115.700 -0.028 0.000 2.509 46 S HA 0.657 5.127 4.470 -0.001 0.000 0.297 46 S C -0.622 174.015 174.600 0.061 0.000 1.118 46 S CA -0.440 57.782 58.200 0.038 0.000 1.074 46 S CB 1.728 65.023 63.200 0.159 0.000 1.038 46 S HN 0.024 nan 8.310 nan 0.000 0.498 47 V N 5.076 125.005 119.914 0.025 0.000 2.444 47 V HA 0.594 4.713 4.120 -0.001 0.000 0.294 47 V C -0.761 175.306 176.094 -0.045 0.000 1.022 47 V CA -0.596 61.714 62.300 0.016 0.000 0.850 47 V CB 1.520 33.315 31.823 -0.046 0.000 0.992 47 V HN 0.750 nan 8.190 nan 0.000 0.426 48 V N 5.605 125.473 119.914 -0.077 0.000 2.638 48 V HA 0.646 4.766 4.120 -0.001 0.000 0.306 48 V C -0.540 175.286 176.094 -0.447 0.000 1.052 48 V CA -0.505 61.639 62.300 -0.259 0.000 0.885 48 V CB 2.324 33.936 31.823 -0.352 0.000 0.999 48 V HN 0.627 nan 8.190 nan 0.000 0.424 49 V N 4.440 124.031 119.914 -0.539 0.000 2.735 49 V HA 0.617 4.736 4.120 -0.001 0.000 0.310 49 V C -1.244 174.623 176.094 -0.378 0.000 1.061 49 V CA -0.671 61.281 62.300 -0.580 0.000 0.913 49 V CB 2.102 33.544 31.823 -0.634 0.000 1.005 49 V HN 0.647 nan 8.190 nan 0.000 0.428 50 F N 1.338 121.319 119.950 0.050 0.000 2.445 50 F HA 0.665 5.191 4.527 -0.001 0.000 0.348 50 F C 0.466 176.359 175.800 0.154 0.000 1.125 50 F CA -0.701 57.374 58.000 0.126 0.000 0.983 50 F CB 1.891 40.982 39.000 0.151 0.000 1.198 50 F HN 0.364 nan 8.300 nan 0.000 0.436 51 S N 4.755 120.602 115.700 0.245 0.000 2.503 51 S HA 0.820 5.290 4.470 -0.001 0.000 0.301 51 S C -0.295 174.280 174.600 -0.042 0.000 1.087 51 S CA -0.845 57.413 58.200 0.097 0.000 1.042 51 S CB 1.803 65.055 63.200 0.086 0.000 1.043 51 S HN 0.652 nan 8.310 nan 0.000 0.489 52 M N 1.336 120.803 119.600 -0.222 0.000 2.664 52 M HA 0.974 5.454 4.480 -0.001 0.000 0.314 52 M C -1.007 175.224 176.300 -0.115 0.000 1.200 52 M CA -0.981 54.130 55.300 -0.315 0.000 0.916 52 M CB 1.940 34.074 32.600 -0.777 0.000 1.717 52 M HN 0.582 nan 8.290 nan 0.000 0.470 53 A N 1.210 124.012 122.820 -0.030 0.000 2.515 53 A HA 0.753 5.072 4.320 -0.001 0.000 0.298 53 A C -0.424 177.301 177.584 0.234 0.000 1.059 53 A CA -0.443 51.701 52.037 0.177 0.000 0.698 53 A CB 1.586 20.681 19.000 0.159 0.000 1.289 53 A HN 1.062 nan 8.150 nan 0.000 0.404 54 S N 0.904 116.880 115.700 0.460 0.000 2.661 54 S HA 0.751 5.220 4.470 -0.001 0.000 0.265 54 S C 1.062 175.816 174.600 0.257 0.000 1.225 54 S CA 0.597 59.060 58.200 0.438 0.000 0.986 54 S CB 0.504 64.071 63.200 0.611 0.000 1.008 54 S HN 2.775 nan 8.310 nan 0.000 0.565 55 G N 1.903 110.817 108.800 0.190 0.000 2.596 55 G HA2 -0.393 3.567 3.960 -0.001 0.000 0.295 55 G HA3 -0.393 3.567 3.960 -0.001 0.000 0.295 55 G C 0.668 175.549 174.900 -0.031 0.000 1.240 55 G CA 0.778 45.923 45.100 0.076 0.000 0.985 55 G HN 1.359 nan 8.290 nan 0.000 0.555 56 R N 0.569 120.951 120.500 -0.196 0.000 2.328 56 R HA 0.061 4.400 4.340 -0.001 0.000 0.207 56 R C 1.609 177.620 176.300 -0.481 0.000 1.056 56 R CA 2.180 58.063 56.100 -0.361 0.000 1.016 56 R CB -0.355 29.656 30.300 -0.481 0.000 0.872 56 R HN 0.733 nan 8.270 nan 0.000 0.471 57 H N -0.094 118.866 119.070 -0.184 0.000 2.594 57 H HA 0.156 4.711 4.556 -0.000 0.000 0.279 57 H C 1.276 176.556 175.328 -0.080 0.000 1.042 57 H CA 0.414 56.364 56.048 -0.163 0.000 1.177 57 H CB 0.985 30.588 29.762 -0.265 0.000 1.524 57 H HN 0.353 nan 8.280 nan 0.000 0.537 58 S N -0.271 115.444 115.700 0.026 0.000 2.607 58 S HA -0.094 4.375 4.470 -0.001 0.000 0.224 58 S C 1.561 176.149 174.600 -0.020 0.000 0.969 58 S CA 0.677 58.884 58.200 0.012 0.000 0.927 58 S CB -0.503 62.716 63.200 0.031 0.000 0.772 58 S HN 0.482 nan 8.310 nan 0.000 0.533 59 T N -1.366 113.175 114.554 -0.022 0.000 3.223 59 T HA 0.452 4.802 4.350 -0.001 0.000 0.259 59 T C -0.158 174.535 174.700 -0.011 0.000 1.015 59 T CA -0.569 61.518 62.100 -0.021 0.000 0.908 59 T CB -0.192 68.662 68.868 -0.024 0.000 1.054 59 T HN 0.416 nan 8.240 nan 0.000 0.567 60 E N 0.156 120.352 120.200 -0.007 0.000 2.393 60 E HA 0.678 5.027 4.350 -0.001 0.000 0.273 60 E C -2.023 174.582 176.600 0.009 0.000 0.918 60 E CA -1.094 55.313 56.400 0.012 0.000 0.773 60 E CB 2.370 32.086 29.700 0.027 0.000 1.275 60 E HN 0.130 nan 8.360 nan 0.000 0.451 61 L N 2.000 123.248 121.223 0.041 0.000 2.404 61 L HA 0.445 4.785 4.340 -0.001 0.000 0.272 61 L C -1.627 175.333 176.870 0.150 0.000 0.980 61 L CA -0.419 54.459 54.840 0.062 0.000 0.836 61 L CB 1.466 43.547 42.059 0.037 0.000 1.238 61 L HN 0.378 nan 8.230 nan 0.000 0.408 62 D N 3.925 124.407 120.400 0.136 0.000 2.225 62 D HA 0.515 5.154 4.640 -0.001 0.000 0.249 62 D C -0.944 175.515 176.300 0.265 0.000 1.052 62 D CA 0.514 54.585 54.000 0.119 0.000 0.909 62 D CB 1.214 42.034 40.800 0.034 0.000 1.186 62 D HN 0.312 nan 8.370 nan 0.000 0.431 63 F N -1.175 118.855 119.950 0.133 0.000 2.518 63 F HA 0.643 5.169 4.527 -0.003 0.000 0.323 63 F C -0.568 175.263 175.800 0.052 0.000 1.129 63 F CA -1.004 57.096 58.000 0.167 0.000 0.920 63 F CB 1.165 40.328 39.000 0.271 0.000 1.160 63 F HN -0.067 nan 8.300 nan 0.000 0.440 64 S N 4.713 120.431 115.700 0.029 0.000 2.454 64 S HA 0.782 5.251 4.470 -0.001 0.000 0.306 64 S C -0.616 173.943 174.600 -0.069 0.000 1.100 64 S CA -0.596 57.546 58.200 -0.097 0.000 1.087 64 S CB 1.240 64.308 63.200 -0.220 0.000 1.019 64 S HN 0.614 nan 8.310 nan 0.000 0.480 65 I N 2.464 123.008 120.570 -0.044 0.000 2.499 65 I HA 0.274 4.443 4.170 -0.001 0.000 0.288 65 I C 0.244 176.319 176.117 -0.071 0.000 1.048 65 I CA -0.601 60.681 61.300 -0.031 0.000 1.062 65 I CB 2.236 40.272 38.000 0.059 0.000 1.238 65 I HN 0.658 nan 8.210 nan 0.000 0.426 66 S N 5.341 120.989 115.700 -0.086 0.000 2.579 66 S HA 0.584 5.054 4.470 -0.001 0.000 0.275 66 S C -0.370 174.201 174.600 -0.048 0.000 1.345 66 S CA -0.551 57.582 58.200 -0.113 0.000 1.031 66 S CB 1.470 64.561 63.200 -0.181 0.000 0.892 66 S HN 0.362 nan 8.310 nan 0.000 0.529 67 V N 3.704 123.610 119.914 -0.014 0.000 2.532 67 V HA 0.403 4.522 4.120 -0.001 0.000 0.294 67 V C -2.365 173.757 176.094 0.046 0.000 1.036 67 V CA -1.756 60.581 62.300 0.062 0.000 0.876 67 V CB 1.655 33.566 31.823 0.147 0.000 1.012 67 V HN 0.854 nan 8.190 nan 0.000 0.432 68 P HA 0.057 nan 4.420 nan 0.000 0.267 68 P C 1.140 178.439 177.300 -0.001 0.000 1.200 68 P CA 0.231 63.217 63.100 -0.191 0.000 0.772 68 P CB 0.805 32.291 31.700 -0.357 0.000 0.855 69 T N -1.431 113.100 114.554 -0.038 0.000 2.897 69 T HA -0.166 4.183 4.350 -0.001 0.000 0.271 69 T C 1.771 176.590 174.700 0.199 0.000 1.084 69 T CA 1.594 63.737 62.100 0.070 0.000 1.123 69 T CB -1.132 67.638 68.868 -0.163 0.000 0.865 69 T HN 0.503 nan 8.240 nan 0.000 0.496 70 S N 1.274 117.043 115.700 0.114 0.000 2.419 70 S HA -0.178 4.291 4.470 -0.001 0.000 0.233 70 S C 1.797 176.581 174.600 0.307 0.000 1.016 70 S CA 0.881 59.185 58.200 0.172 0.000 0.974 70 S CB -1.093 62.192 63.200 0.141 0.000 0.786 70 S HN 0.820 nan 8.310 nan 0.000 0.492 71 H N 1.776 120.945 119.070 0.166 0.000 2.546 71 H HA 0.337 4.892 4.556 -0.001 0.000 0.277 71 H C 1.354 176.775 175.328 0.154 0.000 1.004 71 H CA -0.119 56.022 56.048 0.155 0.000 1.231 71 H CB -0.154 29.730 29.762 0.202 0.000 1.382 71 H HN 0.681 nan 8.280 nan 0.000 0.580 72 G N 1.335 110.335 108.800 0.333 0.000 2.662 72 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.686 72 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.686 72 G C -0.992 173.986 174.900 0.129 0.000 1.271 72 G CA -0.477 44.763 45.100 0.235 0.000 0.816 72 G HN 0.319 nan 8.290 nan 0.000 0.608 73 D N 1.405 121.808 120.400 0.005 0.000 2.502 73 D HA 0.124 4.763 4.640 -0.001 0.000 0.249 73 D C 0.007 176.192 176.300 -0.192 0.000 1.188 73 D CA -0.585 53.242 54.000 -0.289 0.000 0.890 73 D CB 1.142 41.900 40.800 -0.070 0.000 1.140 73 D HN 0.143 nan 8.370 nan 0.000 0.505 74 P HA -0.171 nan 4.420 nan 0.000 0.221 74 P C 1.283 178.618 177.300 0.058 0.000 1.150 74 P CA 0.652 63.787 63.100 0.057 0.000 0.800 74 P CB 0.063 31.771 31.700 0.013 0.000 0.787 75 Y N 1.681 121.901 120.300 -0.134 0.000 2.220 75 Y HA 0.079 4.627 4.550 -0.002 0.000 0.291 75 Y C 2.615 178.418 175.900 -0.163 0.000 1.129 75 Y CA 1.095 59.080 58.100 -0.192 0.000 1.161 75 Y CB -1.109 37.282 38.460 -0.115 0.000 0.997 75 Y HN -0.080 nan 8.280 nan 0.000 0.522 76 A N -0.873 121.891 122.820 -0.094 0.000 1.940 76 A HA -0.193 4.126 4.320 -0.001 0.000 0.219 76 A C 2.244 179.717 177.584 -0.184 0.000 1.176 76 A CA 2.318 54.265 52.037 -0.151 0.000 0.631 76 A CB -1.254 17.718 19.000 -0.047 0.000 0.814 76 A HN 0.484 nan 8.150 nan 0.000 0.446 77 T N -0.163 114.311 114.554 -0.134 0.000 2.737 77 T HA -0.107 4.243 4.350 -0.001 0.000 0.265 77 T C 2.017 176.595 174.700 -0.204 0.000 1.038 77 T CA 1.957 63.969 62.100 -0.145 0.000 1.144 77 T CB -0.655 68.152 68.868 -0.102 0.000 0.866 77 T HN 0.613 nan 8.240 nan 0.000 0.434 78 V N 0.231 119.996 119.914 -0.248 0.000 2.515 78 V HA -0.052 4.067 4.120 -0.001 0.000 0.250 78 V C 2.345 178.252 176.094 -0.311 0.000 1.058 78 V CA 1.100 63.206 62.300 -0.322 0.000 1.064 78 V CB -1.216 30.207 31.823 -0.668 0.000 0.675 78 V HN 0.306 nan 8.190 nan 0.000 0.461 79 V N 0.439 120.106 119.914 -0.410 0.000 2.346 79 V HA -0.151 3.968 4.120 -0.001 0.000 0.244 79 V C 2.740 178.703 176.094 -0.218 0.000 1.037 79 V CA 2.180 64.273 62.300 -0.344 0.000 1.029 79 V CB -0.744 30.787 31.823 -0.487 0.000 0.663 79 V HN 0.535 nan 8.190 nan 0.000 0.454 80 E N 0.061 120.139 120.200 -0.203 0.000 2.118 80 E HA -0.271 4.078 4.350 -0.001 0.000 0.195 80 E C 2.086 178.612 176.600 -0.123 0.000 0.992 80 E CA 1.267 57.582 56.400 -0.142 0.000 0.804 80 E CB -0.073 29.550 29.700 -0.127 0.000 0.741 80 E HN 0.454 nan 8.360 nan 0.000 0.458 81 K N -0.628 119.690 120.400 -0.136 0.000 2.444 81 K HA 0.002 4.321 4.320 -0.001 0.000 0.193 81 K C 0.657 177.203 176.600 -0.089 0.000 1.024 81 K CA 0.624 56.844 56.287 -0.113 0.000 1.077 81 K CB 0.382 32.803 32.500 -0.131 0.000 0.833 81 K HN 0.214 nan 8.250 nan 0.000 0.517 82 G N 1.132 109.874 108.800 -0.097 0.000 2.147 82 G HA2 -0.236 3.724 3.960 -0.001 0.000 0.244 82 G HA3 -0.236 3.724 3.960 -0.001 0.000 0.244 82 G C 0.425 175.296 174.900 -0.049 0.000 1.005 82 G CA 0.332 45.386 45.100 -0.076 0.000 0.713 82 G HN 0.316 nan 8.290 nan 0.000 0.515 83 L N -1.974 119.222 121.223 -0.044 0.000 2.477 83 L HA 0.537 4.876 4.340 -0.001 0.000 0.220 83 L C 0.748 177.690 176.870 0.121 0.000 1.106 83 L CA 0.365 55.221 54.840 0.026 0.000 0.851 83 L CB 0.237 42.306 42.059 0.016 0.000 0.994 83 L HN 0.286 nan 8.230 nan 0.000 0.462 84 F N 1.018 120.895 119.950 -0.122 0.000 2.650 84 F HA 0.498 5.026 4.527 0.001 0.000 0.310 84 F C -2.746 173.002 175.800 -0.088 0.000 1.112 84 F CA -1.840 56.128 58.000 -0.053 0.000 0.986 84 F CB 1.991 40.960 39.000 -0.050 0.000 1.285 84 F HN -0.303 nan 8.300 nan 0.000 0.440 85 P HA 0.438 nan 4.420 nan 0.000 0.292 85 P C -1.312 175.877 177.300 -0.185 0.000 1.283 85 P CA -0.385 62.483 63.100 -0.387 0.000 0.835 85 P CB 1.723 33.202 31.700 -0.369 0.000 1.017 86 A N 2.526 125.333 122.820 -0.023 0.000 2.520 86 A HA 0.219 4.538 4.320 -0.001 0.000 0.245 86 A C 1.622 179.290 177.584 0.140 0.000 1.072 86 A CA 0.447 52.573 52.037 0.147 0.000 0.761 86 A CB -0.550 18.497 19.000 0.078 0.000 1.004 86 A HN 0.679 nan 8.150 nan 0.000 0.499 87 T N 0.220 114.933 114.554 0.265 0.000 3.035 87 T HA 0.277 4.626 4.350 -0.001 0.000 0.268 87 T C 1.459 176.237 174.700 0.130 0.000 1.109 87 T CA 1.076 63.287 62.100 0.186 0.000 1.119 87 T CB -0.366 68.642 68.868 0.234 0.000 0.900 87 T HN 2.396 nan 8.240 nan 0.000 0.503 88 G N 1.104 109.980 108.800 0.128 0.000 2.153 88 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.252 88 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.252 88 G C -0.055 174.883 174.900 0.062 0.000 0.994 88 G CA 0.400 45.545 45.100 0.076 0.000 0.698 88 G HN 0.927 nan 8.290 nan 0.000 0.521 89 H N -0.128 118.913 119.070 -0.048 0.000 2.670 89 H HA 0.454 5.009 4.556 -0.001 0.000 0.361 89 H C -1.787 173.391 175.328 -0.250 0.000 1.169 89 H CA -1.413 54.529 56.048 -0.176 0.000 1.198 89 H CB 2.183 31.809 29.762 -0.227 0.000 1.700 89 H HN -0.064 nan 8.280 nan 0.000 0.542 90 P HA -0.182 nan 4.420 nan 0.000 0.218 90 P C 1.538 178.695 177.300 -0.238 0.000 1.146 90 P CA 0.942 63.776 63.100 -0.444 0.000 0.813 90 P CB 0.234 31.543 31.700 -0.652 0.000 0.778 91 V N 0.199 119.922 119.914 -0.319 0.000 2.688 91 V HA -0.236 3.884 4.120 -0.001 0.000 0.256 91 V C 1.485 177.596 176.094 0.029 0.000 1.084 91 V CA 2.077 64.240 62.300 -0.229 0.000 1.103 91 V CB -0.973 30.607 31.823 -0.405 0.000 0.688 91 V HN 0.099 nan 8.190 nan 0.000 0.480 92 D N 0.046 120.522 120.400 0.127 0.000 2.264 92 D HA -0.106 4.533 4.640 -0.001 0.000 0.208 92 D C 1.518 177.976 176.300 0.263 0.000 0.966 92 D CA 1.460 55.633 54.000 0.289 0.000 0.864 92 D CB -0.071 40.919 40.800 0.317 0.000 0.933 92 D HN 0.596 nan 8.370 nan 0.000 0.499 93 D N -0.188 120.312 120.400 0.166 0.000 2.389 93 D HA -0.015 4.625 4.640 -0.001 0.000 0.206 93 D C 2.100 178.504 176.300 0.173 0.000 1.055 93 D CA -0.216 53.885 54.000 0.168 0.000 0.856 93 D CB 0.308 41.183 40.800 0.125 0.000 0.957 93 D HN 0.082 nan 8.370 nan 0.000 0.509 94 L N 1.254 122.579 121.223 0.169 0.000 2.012 94 L HA -0.145 4.194 4.340 -0.001 0.000 0.210 94 L C 2.083 179.054 176.870 0.169 0.000 1.073 94 L CA 1.310 56.258 54.840 0.179 0.000 0.748 94 L CB -0.678 41.512 42.059 0.219 0.000 0.891 94 L HN -0.008 nan 8.230 nan 0.000 0.431 95 L N -0.327 120.993 121.223 0.162 0.000 1.994 95 L HA -0.128 4.212 4.340 -0.001 0.000 0.208 95 L C 2.529 179.535 176.870 0.227 0.000 1.071 95 L CA 2.210 57.164 54.840 0.190 0.000 0.745 95 L CB -1.243 40.927 42.059 0.186 0.000 0.892 95 L HN 0.289 nan 8.230 nan 0.000 0.431 96 A N -0.901 122.049 122.820 0.216 0.000 1.877 96 A HA -0.234 4.086 4.320 -0.001 0.000 0.216 96 A C 1.999 179.715 177.584 0.220 0.000 1.186 96 A CA 1.949 54.112 52.037 0.210 0.000 0.620 96 A CB -0.917 18.195 19.000 0.187 0.000 0.822 96 A HN 0.535 nan 8.150 nan 0.000 0.443 97 D N -0.795 119.736 120.400 0.218 0.000 2.218 97 D HA -0.067 4.573 4.640 -0.001 0.000 0.204 97 D C 1.937 178.420 176.300 0.306 0.000 0.976 97 D CA 1.617 55.773 54.000 0.259 0.000 0.853 97 D CB -0.479 40.438 40.800 0.195 0.000 0.939 97 D HN 0.412 nan 8.370 nan 0.000 0.481 98 T N 0.185 114.892 114.554 0.255 0.000 2.777 98 T HA -0.163 4.186 4.350 -0.001 0.000 0.266 98 T C 1.843 176.726 174.700 0.306 0.000 1.040 98 T CA 1.061 63.327 62.100 0.276 0.000 1.141 98 T CB -0.109 68.925 68.868 0.277 0.000 0.868 98 T HN 0.208 nan 8.240 nan 0.000 0.444 99 Q N 0.733 120.707 119.800 0.291 0.000 2.291 99 Q HA -0.040 4.300 4.340 -0.001 0.000 0.205 99 Q C 2.229 178.349 176.000 0.201 0.000 0.970 99 Q CA 1.118 57.077 55.803 0.261 0.000 0.876 99 Q CB 0.000 28.924 28.738 0.310 0.000 0.935 99 Q HN 0.415 nan 8.270 nan 0.000 0.455 100 K N -0.883 119.640 120.400 0.204 0.000 2.076 100 K HA -0.151 4.168 4.320 -0.001 0.000 0.204 100 K C 1.047 177.655 176.600 0.014 0.000 1.051 100 K CA 1.445 57.796 56.287 0.106 0.000 0.949 100 K CB 0.046 32.615 32.500 0.114 0.000 0.726 100 K HN 0.354 nan 8.250 nan 0.000 0.443 101 H N -0.688 118.439 119.070 0.096 0.000 2.563 101 H HA 0.319 4.874 4.556 -0.001 0.000 0.264 101 H C -0.309 175.055 175.328 0.060 0.000 0.957 101 H CA 0.254 56.343 56.048 0.069 0.000 1.173 101 H CB 0.449 30.245 29.762 0.056 0.000 1.420 101 H HN 0.002 nan 8.280 nan 0.000 0.551 102 L N -0.268 121.074 121.223 0.198 0.000 2.409 102 L HA 0.430 4.770 4.340 -0.001 0.000 0.255 102 L C -2.572 174.412 176.870 0.190 0.000 1.027 102 L CA -2.446 52.485 54.840 0.152 0.000 0.834 102 L CB 2.605 44.727 42.059 0.106 0.000 1.426 102 L HN -0.201 nan 8.230 nan 0.000 0.411 103 P HA 0.178 nan 4.420 nan 0.000 0.280 103 P C -0.990 176.454 177.300 0.240 0.000 1.300 103 P CA -0.161 63.035 63.100 0.160 0.000 0.785 103 P CB 0.778 32.547 31.700 0.115 0.000 0.874 104 V N 3.461 123.445 119.914 0.115 0.000 2.370 104 V HA 0.121 4.240 4.120 -0.001 0.000 0.279 104 V C 1.354 177.358 176.094 -0.150 0.000 1.029 104 V CA 0.151 62.426 62.300 -0.040 0.000 0.870 104 V CB 1.231 32.966 31.823 -0.147 0.000 0.984 104 V HN 0.587 nan 8.190 nan 0.000 0.451 105 S N 3.805 119.423 115.700 -0.137 0.000 2.503 105 S HA 0.368 4.838 4.470 -0.001 0.000 0.217 105 S C 0.230 174.685 174.600 -0.242 0.000 0.999 105 S CA -0.018 58.099 58.200 -0.139 0.000 0.914 105 S CB 0.224 63.391 63.200 -0.055 0.000 0.782 105 S HN 0.685 nan 8.310 nan 0.000 0.520 106 M N -0.450 118.948 119.600 -0.337 0.000 2.755 106 M HA 0.524 5.004 4.480 -0.001 0.000 0.276 106 M C -2.197 173.925 176.300 -0.296 0.000 1.129 106 M CA -0.601 54.471 55.300 -0.380 0.000 0.832 106 M CB 1.180 33.530 32.600 -0.416 0.000 1.700 106 M HN 0.124 nan 8.290 nan 0.000 0.518 107 F N 1.048 121.013 119.950 0.025 0.000 2.631 107 F HA 1.002 5.528 4.527 -0.000 0.000 0.350 107 F C 0.089 175.958 175.800 0.115 0.000 1.080 107 F CA -0.556 57.532 58.000 0.146 0.000 1.026 107 F CB 2.251 41.318 39.000 0.111 0.000 1.347 107 F HN 0.697 nan 8.300 nan 0.000 0.501 108 A N 0.901 123.987 122.820 0.442 0.000 2.599 108 A HA 0.750 5.069 4.320 -0.001 0.000 0.294 108 A C -1.626 176.120 177.584 0.270 0.000 1.055 108 A CA -0.636 51.541 52.037 0.233 0.000 0.683 108 A CB 1.349 20.444 19.000 0.159 0.000 1.278 108 A HN 0.757 nan 8.150 nan 0.000 0.412 109 I N -1.678 118.953 120.570 0.101 0.000 2.892 109 I HA 0.925 5.095 4.170 -0.001 0.000 0.306 109 I C -1.457 174.681 176.117 0.035 0.000 1.078 109 I CA -0.773 60.594 61.300 0.111 0.000 1.032 109 I CB 2.455 40.463 38.000 0.013 0.000 1.229 109 I HN 0.389 nan 8.210 nan 0.000 0.435 110 D N 1.817 122.165 120.400 -0.087 0.000 2.738 110 D HA 0.802 5.441 4.640 -0.001 0.000 0.237 110 D C -0.487 175.481 176.300 -0.553 0.000 1.123 110 D CA -0.044 53.801 54.000 -0.257 0.000 0.856 110 D CB 2.411 43.179 40.800 -0.053 0.000 1.552 110 D HN 1.022 nan 8.370 nan 0.000 0.480 111 G N 0.400 108.594 108.800 -1.010 0.000 2.766 111 G HA2 0.553 4.512 3.960 -0.001 0.000 0.288 111 G HA3 0.553 4.512 3.960 -0.001 0.000 0.288 111 G C -1.337 173.113 174.900 -0.751 0.000 1.408 111 G CA -0.428 44.063 45.100 -1.014 0.000 0.852 111 G HN 0.245 nan 8.290 nan 0.000 0.487 112 E N -0.211 119.930 120.200 -0.098 0.000 2.266 112 E HA 0.313 4.663 4.350 -0.001 0.000 0.268 112 E C 1.386 178.235 176.600 0.415 0.000 0.879 112 E CA -0.634 55.860 56.400 0.157 0.000 0.762 112 E CB 2.228 31.975 29.700 0.079 0.000 1.199 112 E HN 0.489 nan 8.360 nan 0.000 0.422 113 V N 1.478 121.613 119.914 0.367 0.000 2.828 113 V HA -0.112 4.007 4.120 -0.001 0.000 0.260 113 V C 1.044 177.251 176.094 0.188 0.000 1.101 113 V CA 2.071 64.524 62.300 0.255 0.000 1.123 113 V CB -0.603 31.280 31.823 0.099 0.000 0.704 113 V HN 0.565 nan 8.190 nan 0.000 0.493 114 T N -0.527 114.125 114.554 0.165 0.000 2.958 114 T HA 0.358 4.707 4.350 -0.001 0.000 0.256 114 T C 1.571 176.352 174.700 0.134 0.000 0.983 114 T CA 0.582 62.757 62.100 0.126 0.000 0.924 114 T CB 0.762 69.680 68.868 0.083 0.000 1.136 114 T HN 0.593 nan 8.240 nan 0.000 0.506 115 G N 0.457 109.349 108.800 0.153 0.000 2.850 115 G HA2 0.512 4.472 3.960 -0.001 0.000 0.211 115 G HA3 0.512 4.472 3.960 -0.001 0.000 0.211 115 G C 0.867 175.888 174.900 0.201 0.000 1.124 115 G CA 0.311 45.501 45.100 0.149 0.000 0.769 115 G HN 0.768 nan 8.290 nan 0.000 0.535 116 G N -0.056 108.897 108.800 0.255 0.000 2.632 116 G HA2 -0.069 3.890 3.960 -0.001 0.000 0.224 116 G HA3 -0.069 3.890 3.960 -0.001 0.000 0.224 116 G C -0.069 174.987 174.900 0.261 0.000 1.341 116 G CA -0.334 44.964 45.100 0.330 0.000 0.880 116 G HN 0.930 nan 8.290 nan 0.000 0.566 117 F N 1.793 121.846 119.950 0.172 0.000 2.635 117 F HA 0.367 4.892 4.527 -0.003 0.000 0.379 117 F C 1.763 177.546 175.800 -0.029 0.000 1.094 117 F CA 1.752 59.780 58.000 0.047 0.000 1.300 117 F CB 0.594 39.644 39.000 0.084 0.000 1.035 117 F HN 0.786 nan 8.300 nan 0.000 0.581 118 K N 3.101 122.861 120.400 -1.066 0.000 2.611 118 K HA 0.240 4.559 4.320 -0.001 0.000 0.209 118 K C -1.016 175.070 176.600 -0.856 0.000 1.658 118 K CA -0.406 55.415 56.287 -0.778 0.000 1.080 118 K CB 0.301 32.607 32.500 -0.323 0.000 1.430 118 K HN 0.553 nan 8.250 nan 0.000 0.596 119 K N 0.864 120.637 120.400 -1.044 0.000 2.575 119 K HA 0.373 4.692 4.320 -0.001 0.000 0.279 119 K C -1.233 175.182 176.600 -0.307 0.000 0.969 119 K CA -0.756 55.192 56.287 -0.566 0.000 0.868 119 K CB 1.899 34.102 32.500 -0.496 0.000 1.457 119 K HN 0.036 nan 8.250 nan 0.000 0.426 120 T N -1.724 112.771 114.554 -0.099 0.000 2.926 120 T HA 0.621 4.971 4.350 -0.001 0.000 0.289 120 T C -1.062 173.528 174.700 -0.183 0.000 1.054 120 T CA -0.664 61.485 62.100 0.082 0.000 1.015 120 T CB 0.755 69.776 68.868 0.255 0.000 1.167 120 T HN 0.490 nan 8.240 nan 0.000 0.526 121 Y N -0.720 119.610 120.300 0.050 0.000 2.512 121 Y HA 0.683 5.232 4.550 -0.001 0.000 0.348 121 Y C -0.103 175.834 175.900 0.063 0.000 0.990 121 Y CA -1.187 56.876 58.100 -0.063 0.000 1.033 121 Y CB 2.406 40.768 38.460 -0.164 0.000 1.259 121 Y HN 1.102 nan 8.280 nan 0.000 0.461 122 A N 3.054 125.856 122.820 -0.029 0.000 2.311 122 A HA 0.774 5.093 4.320 -0.001 0.000 0.306 122 A C -1.689 175.504 177.584 -0.651 0.000 1.189 122 A CA -0.478 51.488 52.037 -0.119 0.000 0.791 122 A CB 0.057 18.994 19.000 -0.104 0.000 1.172 122 A HN 0.532 nan 8.150 nan 0.000 0.481 123 F N 1.318 120.926 119.950 -0.571 0.000 2.397 123 F HA 0.702 5.228 4.527 -0.001 0.000 0.331 123 F C -0.081 175.283 175.800 -0.727 0.000 1.090 123 F CA -0.356 57.284 58.000 -0.600 0.000 1.065 123 F CB 1.366 40.179 39.000 -0.313 0.000 1.184 123 F HN 0.498 nan 8.300 nan 0.000 0.499 124 F N 1.430 121.446 119.950 0.111 0.000 2.523 124 F HA 0.553 5.080 4.527 -0.001 0.000 0.329 124 F C -2.275 173.561 175.800 0.060 0.000 1.061 124 F CA -2.837 55.196 58.000 0.054 0.000 0.967 124 F CB 0.729 39.741 39.000 0.020 0.000 1.218 124 F HN 0.214 nan 8.300 nan 0.000 0.480 125 P HA 0.049 nan 4.420 nan 0.000 0.264 125 P C 0.495 177.874 177.300 0.131 0.000 1.193 125 P CA 0.421 63.597 63.100 0.127 0.000 0.763 125 P CB 0.619 32.375 31.700 0.093 0.000 0.810 126 T N 0.768 115.384 114.554 0.104 0.000 2.803 126 T HA -0.168 4.182 4.350 -0.001 0.000 0.269 126 T C 0.920 175.671 174.700 0.084 0.000 1.052 126 T CA 1.870 64.031 62.100 0.103 0.000 1.136 126 T CB -0.564 68.356 68.868 0.087 0.000 0.864 126 T HN 0.594 nan 8.240 nan 0.000 0.467 127 D N 0.180 120.620 120.400 0.066 0.000 2.358 127 D HA 0.052 4.691 4.640 -0.001 0.000 0.224 127 D C 0.425 176.753 176.300 0.047 0.000 1.123 127 D CA -0.167 53.864 54.000 0.051 0.000 0.833 127 D CB -0.643 40.179 40.800 0.037 0.000 0.946 127 D HN 0.457 nan 8.370 nan 0.000 0.505 128 N N 0.051 118.786 118.700 0.058 0.000 2.605 128 N HA 0.077 4.816 4.740 -0.001 0.000 0.265 128 N C -0.763 174.771 175.510 0.040 0.000 1.625 128 N CA -0.298 52.779 53.050 0.044 0.000 0.862 128 N CB 0.278 38.791 38.487 0.044 0.000 1.415 128 N HN -0.078 nan 8.380 nan 0.000 0.513 129 M N 1.755 121.378 119.600 0.037 0.000 2.242 129 M HA 0.365 4.844 4.480 -0.001 0.000 0.344 129 M C -2.108 174.125 176.300 -0.111 0.000 1.140 129 M CA -1.280 54.020 55.300 -0.001 0.000 1.160 129 M CB 0.614 33.245 32.600 0.052 0.000 1.491 129 M HN 0.138 nan 8.290 nan 0.000 0.459 130 P HA 0.289 nan 4.420 nan 0.000 0.279 130 P C -0.465 176.729 177.300 -0.177 0.000 1.252 130 P CA -0.329 62.599 63.100 -0.286 0.000 0.811 130 P CB 0.734 32.123 31.700 -0.517 0.000 1.035 131 G N -0.208 108.531 108.800 -0.102 0.000 2.531 131 G HA2 0.337 4.297 3.960 -0.001 0.000 0.313 131 G HA3 0.337 4.297 3.960 -0.001 0.000 0.313 131 G C 0.997 175.882 174.900 -0.025 0.000 1.238 131 G CA -0.688 44.396 45.100 -0.027 0.000 0.994 131 G HN 0.237 nan 8.290 nan 0.000 0.493 132 V N 0.877 120.825 119.914 0.057 0.000 2.407 132 V HA -0.182 3.938 4.120 -0.001 0.000 0.248 132 V C 3.228 179.350 176.094 0.048 0.000 1.055 132 V CA 2.512 64.864 62.300 0.087 0.000 1.049 132 V CB -0.968 30.999 31.823 0.240 0.000 0.662 132 V HN 0.819 nan 8.190 nan 0.000 0.455 133 A N 0.325 123.168 122.820 0.038 0.000 1.865 133 A HA -0.289 4.031 4.320 -0.001 0.000 0.217 133 A C 2.124 179.704 177.584 -0.007 0.000 1.191 133 A CA 2.238 54.287 52.037 0.019 0.000 0.623 133 A CB -0.597 18.413 19.000 0.017 0.000 0.826 133 A HN 0.572 nan 8.150 nan 0.000 0.444 134 E N 0.102 120.286 120.200 -0.027 0.000 2.118 134 E HA -0.136 4.213 4.350 -0.001 0.000 0.195 134 E C 1.933 178.492 176.600 -0.068 0.000 0.992 134 E CA 1.201 57.573 56.400 -0.046 0.000 0.804 134 E CB -0.351 29.304 29.700 -0.075 0.000 0.741 134 E HN 0.641 nan 8.360 nan 0.000 0.458 135 L N 0.697 121.867 121.223 -0.088 0.000 2.005 135 L HA -0.172 4.168 4.340 -0.001 0.000 0.207 135 L C 2.442 179.271 176.870 -0.068 0.000 1.072 135 L CA 1.463 56.247 54.840 -0.094 0.000 0.744 135 L CB -0.683 41.308 42.059 -0.113 0.000 0.895 135 L HN 0.230 nan 8.230 nan 0.000 0.433 136 S N 0.091 115.767 115.700 -0.041 0.000 2.465 136 S HA -0.160 4.309 4.470 -0.001 0.000 0.241 136 S C 1.965 176.535 174.600 -0.049 0.000 1.000 136 S CA 0.866 59.045 58.200 -0.035 0.000 0.964 136 S CB -0.428 62.769 63.200 -0.005 0.000 0.763 136 S HN 0.375 nan 8.310 nan 0.000 0.512 137 A N 1.380 124.164 122.820 -0.061 0.000 2.067 137 A HA 0.337 4.657 4.320 -0.001 0.000 0.217 137 A C 1.026 178.503 177.584 -0.178 0.000 1.156 137 A CA 0.090 52.081 52.037 -0.078 0.000 0.683 137 A CB -0.603 18.370 19.000 -0.044 0.000 0.808 137 A HN 0.608 nan 8.150 nan 0.000 0.455 138 I N 0.856 121.291 120.570 -0.224 0.000 2.662 138 I HA 0.003 4.172 4.170 -0.001 0.000 0.285 138 I C -1.424 174.594 176.117 -0.165 0.000 1.161 138 I CA -1.238 59.856 61.300 -0.343 0.000 1.415 138 I CB 0.814 38.712 38.000 -0.171 0.000 1.385 138 I HN 0.090 nan 8.210 nan 0.000 0.552 139 P HA -0.206 nan 4.420 nan 0.000 0.216 139 P C 1.150 178.487 177.300 0.061 0.000 1.154 139 P CA 1.389 64.481 63.100 -0.013 0.000 0.865 139 P CB 0.122 31.837 31.700 0.026 0.000 0.789 140 S N -3.284 112.476 115.700 0.099 0.000 2.605 140 S HA 0.213 4.682 4.470 -0.001 0.000 0.217 140 S C 0.706 175.523 174.600 0.361 0.000 0.958 140 S CA -0.344 57.984 58.200 0.214 0.000 0.919 140 S CB -0.825 62.485 63.200 0.184 0.000 0.780 140 S HN -0.065 nan 8.310 nan 0.000 0.507 141 M N 3.058 122.755 119.600 0.162 0.000 2.238 141 M HA 0.391 4.870 4.480 -0.001 0.000 0.347 141 M C -2.847 173.388 176.300 -0.108 0.000 1.173 141 M CA -2.095 53.221 55.300 0.026 0.000 1.147 141 M CB 0.035 32.605 32.600 -0.051 0.000 1.547 141 M HN -0.134 nan 8.290 nan 0.000 0.455 142 P HA 0.092 nan 4.420 nan 0.000 0.265 142 P C -2.309 174.805 177.300 -0.309 0.000 1.193 142 P CA -0.713 61.883 63.100 -0.840 0.000 0.765 142 P CB 0.035 31.078 31.700 -1.095 0.000 0.823 143 P HA -0.176 nan 4.420 nan 0.000 0.220 143 P C 1.190 178.435 177.300 -0.091 0.000 1.148 143 P CA 1.430 64.487 63.100 -0.071 0.000 0.803 143 P CB -0.257 31.436 31.700 -0.012 0.000 0.782 144 A N -0.577 122.163 122.820 -0.132 0.000 2.024 144 A HA -0.180 4.140 4.320 -0.001 0.000 0.220 144 A C 2.243 179.770 177.584 -0.094 0.000 1.164 144 A CA 1.683 53.650 52.037 -0.116 0.000 0.643 144 A CB -1.677 17.242 19.000 -0.135 0.000 0.806 144 A HN 0.063 nan 8.150 nan 0.000 0.451 145 V N -0.418 119.449 119.914 -0.078 0.000 2.307 145 V HA -0.226 3.893 4.120 -0.001 0.000 0.245 145 V C 3.044 179.157 176.094 0.031 0.000 1.045 145 V CA 1.919 64.239 62.300 0.033 0.000 1.024 145 V CB -1.210 30.617 31.823 0.007 0.000 0.651 145 V HN 0.614 nan 8.190 nan 0.000 0.449 146 A N -0.222 122.590 122.820 -0.013 0.000 1.902 146 A HA -0.238 4.081 4.320 -0.001 0.000 0.217 146 A C 2.098 179.655 177.584 -0.045 0.000 1.181 146 A CA 1.832 53.862 52.037 -0.012 0.000 0.623 146 A CB -0.516 18.473 19.000 -0.017 0.000 0.818 146 A HN 0.604 nan 8.150 nan 0.000 0.443 147 E N -0.015 120.143 120.200 -0.070 0.000 2.333 147 E HA -0.090 4.259 4.350 -0.001 0.000 0.198 147 E C 0.918 177.423 176.600 -0.158 0.000 1.007 147 E CA 0.846 57.191 56.400 -0.092 0.000 0.845 147 E CB -0.018 29.633 29.700 -0.082 0.000 0.766 147 E HN 0.529 nan 8.360 nan 0.000 0.507 148 N N -0.573 117.981 118.700 -0.243 0.000 2.205 148 N HA 0.140 4.879 4.740 -0.001 0.000 0.201 148 N C 1.089 176.256 175.510 -0.573 0.000 1.128 148 N CA 0.414 53.151 53.050 -0.522 0.000 0.867 148 N CB 0.708 38.675 38.487 -0.867 0.000 0.996 148 N HN 0.067 nan 8.380 nan 0.000 0.503 149 A N 1.677 124.388 122.820 -0.182 0.000 1.892 149 A HA -0.202 4.117 4.320 -0.001 0.000 0.218 149 A C 2.039 179.625 177.584 0.003 0.000 1.188 149 A CA 1.464 53.514 52.037 0.022 0.000 0.631 149 A CB -0.400 18.628 19.000 0.046 0.000 0.822 149 A HN 0.304 nan 8.150 nan 0.000 0.447 150 E N -0.690 119.478 120.200 -0.054 0.000 2.077 150 E HA -0.158 4.191 4.350 -0.001 0.000 0.193 150 E C 2.049 178.632 176.600 -0.029 0.000 0.989 150 E CA 1.099 57.479 56.400 -0.034 0.000 0.800 150 E CB -0.266 29.407 29.700 -0.044 0.000 0.746 150 E HN 0.652 nan 8.360 nan 0.000 0.452 151 L N 0.298 121.465 121.223 -0.092 0.000 1.994 151 L HA -0.187 4.153 4.340 -0.001 0.000 0.208 151 L C 2.207 179.154 176.870 0.128 0.000 1.071 151 L CA 1.363 56.190 54.840 -0.022 0.000 0.745 151 L CB -0.241 41.712 42.059 -0.175 0.000 0.892 151 L HN 0.132 nan 8.230 nan 0.000 0.431 152 F N -0.102 119.868 119.950 0.033 0.000 2.091 152 F HA -0.331 4.195 4.527 -0.002 0.000 0.299 152 F C 2.659 178.427 175.800 -0.054 0.000 1.103 152 F CA 0.691 58.657 58.000 -0.057 0.000 1.228 152 F CB -0.581 38.378 39.000 -0.068 0.000 0.984 152 F HN 0.265 nan 8.300 nan 0.000 0.477 153 A N 0.247 123.166 122.820 0.166 0.000 1.908 153 A HA -0.259 4.060 4.320 -0.001 0.000 0.218 153 A C 2.076 179.656 177.584 -0.007 0.000 1.181 153 A CA 1.858 53.931 52.037 0.059 0.000 0.627 153 A CB -0.878 18.145 19.000 0.039 0.000 0.818 153 A HN 0.344 nan 8.150 nan 0.000 0.445 154 R N -2.065 118.412 120.500 -0.038 0.000 2.159 154 R HA -0.148 4.192 4.340 -0.001 0.000 0.237 154 R C 0.637 176.668 176.300 -0.449 0.000 1.131 154 R CA 1.570 57.527 56.100 -0.239 0.000 0.982 154 R CB -0.254 29.870 30.300 -0.294 0.000 0.868 154 R HN 0.645 nan 8.270 nan 0.000 0.453 155 Y N -1.509 118.775 120.300 -0.026 0.000 2.555 155 Y HA 0.320 4.869 4.550 -0.001 0.000 0.259 155 Y C 1.263 177.123 175.900 -0.067 0.000 1.179 155 Y CA 0.176 58.254 58.100 -0.037 0.000 1.230 155 Y CB 1.248 39.690 38.460 -0.030 0.000 1.146 155 Y HN 0.235 nan 8.280 nan 0.000 0.526 156 G N 0.674 109.476 108.800 0.004 0.000 2.162 156 G HA2 -0.297 3.662 3.960 -0.001 0.000 0.260 156 G HA3 -0.297 3.662 3.960 -0.001 0.000 0.260 156 G C -0.000 174.836 174.900 -0.107 0.000 0.976 156 G CA -0.105 44.978 45.100 -0.029 0.000 0.655 156 G HN 0.284 nan 8.290 nan 0.000 0.533 157 L N 0.860 121.936 121.223 -0.245 0.000 2.363 157 L HA 0.433 4.773 4.340 -0.001 0.000 0.286 157 L C 1.103 177.696 176.870 -0.463 0.000 1.106 157 L CA 0.223 54.622 54.840 -0.736 0.000 0.859 157 L CB 0.821 41.992 42.059 -1.479 0.000 1.223 157 L HN 0.312 nan 8.230 nan 0.000 0.446 158 D N 1.561 121.907 120.400 -0.091 0.000 3.203 158 D HA 0.043 4.682 4.640 -0.001 0.000 0.249 158 D C 0.344 176.782 176.300 0.231 0.000 1.522 158 D CA 0.258 54.321 54.000 0.104 0.000 1.248 158 D CB 0.701 41.532 40.800 0.051 0.000 1.126 158 D HN -0.031 nan 8.370 nan 0.000 0.326 159 K N 0.818 121.325 120.400 0.178 0.000 2.368 159 K HA 0.324 4.643 4.320 -0.001 0.000 0.282 159 K C -0.670 176.011 176.600 0.135 0.000 1.035 159 K CA -0.296 56.067 56.287 0.126 0.000 0.973 159 K CB 1.543 34.099 32.500 0.094 0.000 0.957 159 K HN 0.069 nan 8.250 nan 0.000 0.474 160 V N 3.760 123.670 119.914 -0.007 0.000 2.357 160 V HA 0.055 4.174 4.120 -0.001 0.000 0.284 160 V C 1.207 177.356 176.094 0.092 0.000 1.018 160 V CA -0.503 61.738 62.300 -0.098 0.000 0.841 160 V CB 1.356 33.017 31.823 -0.269 0.000 0.991 160 V HN 0.666 nan 8.190 nan 0.000 0.437 161 Q N 4.995 124.864 119.800 0.115 0.000 2.311 161 Q HA 0.163 4.502 4.340 -0.001 0.000 0.203 161 Q C 0.306 176.390 176.000 0.140 0.000 0.954 161 Q CA 1.135 57.043 55.803 0.175 0.000 0.885 161 Q CB 0.266 29.073 28.738 0.115 0.000 0.963 161 Q HN 0.792 nan 8.270 nan 0.000 0.471 162 M N -2.521 117.114 119.600 0.058 0.000 2.918 162 M HA 0.355 4.834 4.480 -0.001 0.000 0.272 162 M C -1.556 174.727 176.300 -0.027 0.000 1.082 162 M CA -0.302 54.833 55.300 -0.275 0.000 0.799 162 M CB 0.994 33.017 32.600 -0.962 0.000 1.659 162 M HN -0.054 nan 8.290 nan 0.000 0.533 163 T N -0.458 114.029 114.554 -0.113 0.000 2.906 163 T HA 0.898 5.248 4.350 -0.001 0.000 0.295 163 T C -0.432 174.202 174.700 -0.109 0.000 1.075 163 T CA -0.112 61.985 62.100 -0.004 0.000 1.005 163 T CB 1.852 70.730 68.868 0.016 0.000 1.136 163 T HN 1.241 nan 8.240 nan 0.000 0.498 164 S N 0.794 116.403 115.700 -0.152 0.000 2.570 164 S HA 0.795 5.264 4.470 -0.001 0.000 0.286 164 S C -1.163 173.205 174.600 -0.388 0.000 1.099 164 S CA -1.045 56.871 58.200 -0.472 0.000 0.913 164 S CB 1.451 64.179 63.200 -0.787 0.000 1.085 164 S HN 0.672 nan 8.310 nan 0.000 0.480 165 M N 2.667 121.977 119.600 -0.483 0.000 2.190 165 M HA 0.437 4.916 4.480 -0.001 0.000 0.312 165 M C -1.246 174.637 176.300 -0.695 0.000 0.990 165 M CA -0.251 54.732 55.300 -0.528 0.000 0.927 165 M CB 1.798 34.024 32.600 -0.624 0.000 1.571 165 M HN 0.761 nan 8.290 nan 0.000 0.427 166 D N 2.082 122.174 120.400 -0.514 0.000 2.412 166 D HA 0.168 4.807 4.640 -0.001 0.000 0.224 166 D C -0.029 176.020 176.300 -0.418 0.000 1.093 166 D CA -0.084 53.665 54.000 -0.417 0.000 0.850 166 D CB 0.611 41.274 40.800 -0.229 0.000 1.046 166 D HN 0.550 nan 8.370 nan 0.000 0.507 167 Y N 2.506 122.648 120.300 -0.263 0.000 2.439 167 Y HA -0.024 4.525 4.550 -0.002 0.000 0.292 167 Y C 2.238 178.155 175.900 0.027 0.000 1.130 167 Y CA 0.744 58.750 58.100 -0.157 0.000 1.254 167 Y CB 0.213 38.492 38.460 -0.303 0.000 1.000 167 Y HN 0.296 nan 8.280 nan 0.000 0.554 168 K N 0.124 120.598 120.400 0.124 0.000 2.137 168 K HA -0.015 4.304 4.320 -0.001 0.000 0.202 168 K C 1.497 178.127 176.600 0.051 0.000 1.052 168 K CA 0.938 57.320 56.287 0.157 0.000 0.961 168 K CB 0.017 32.600 32.500 0.139 0.000 0.741 168 K HN 0.208 nan 8.250 nan 0.000 0.452 169 K N 0.443 120.839 120.400 -0.006 0.000 2.367 169 K HA 0.158 4.477 4.320 -0.001 0.000 0.194 169 K C -0.372 176.211 176.600 -0.029 0.000 1.027 169 K CA -0.075 56.203 56.287 -0.014 0.000 1.075 169 K CB 0.514 33.006 32.500 -0.013 0.000 0.845 169 K HN 0.026 nan 8.250 nan 0.000 0.529 170 R N 1.848 122.306 120.500 -0.070 0.000 3.205 170 R HA -0.195 4.145 4.340 -0.001 0.000 0.249 170 R C -0.933 175.495 176.300 0.213 0.000 0.937 170 R CA 0.563 56.621 56.100 -0.069 0.000 0.641 170 R CB -1.792 28.301 30.300 -0.344 0.000 1.114 170 R HN 0.377 nan 8.270 nan 0.000 0.451 171 Q N -0.438 119.424 119.800 0.104 0.000 2.423 171 Q HA 0.701 5.040 4.340 -0.001 0.000 0.278 171 Q C -0.847 175.098 176.000 -0.092 0.000 1.097 171 Q CA -1.080 54.733 55.803 0.016 0.000 0.809 171 Q CB 3.296 32.013 28.738 -0.037 0.000 1.391 171 Q HN 0.037 nan 8.270 nan 0.000 0.428 172 V N 1.888 121.681 119.914 -0.202 0.000 2.656 172 V HA 0.442 4.561 4.120 -0.001 0.000 0.307 172 V C -0.914 175.037 176.094 -0.238 0.000 1.051 172 V CA -0.930 61.221 62.300 -0.249 0.000 0.893 172 V CB 2.055 33.673 31.823 -0.342 0.000 0.999 172 V HN 0.670 nan 8.190 nan 0.000 0.426 173 N N 3.604 122.147 118.700 -0.263 0.000 2.399 173 N HA 0.640 5.379 4.740 -0.001 0.000 0.295 173 N C -1.060 174.174 175.510 -0.460 0.000 1.048 173 N CA -0.423 52.405 53.050 -0.370 0.000 0.886 173 N CB 2.126 40.313 38.487 -0.501 0.000 1.185 173 N HN 0.540 nan 8.380 nan 0.000 0.487 174 L N 2.901 123.800 121.223 -0.541 0.000 2.295 174 L HA 0.379 4.718 4.340 -0.001 0.000 0.281 174 L C -0.775 175.631 176.870 -0.774 0.000 1.018 174 L CA -0.784 53.672 54.840 -0.641 0.000 0.841 174 L CB 0.379 41.943 42.059 -0.825 0.000 1.218 174 L HN 0.427 nan 8.230 nan 0.000 0.424 175 Y N 2.969 122.993 120.300 -0.461 0.000 2.600 175 Y HA 0.265 4.814 4.550 -0.002 0.000 0.351 175 Y C 0.210 175.912 175.900 -0.331 0.000 1.042 175 Y CA -0.338 57.551 58.100 -0.352 0.000 1.333 175 Y CB -0.209 38.033 38.460 -0.365 0.000 1.172 175 Y HN 0.333 nan 8.280 nan 0.000 0.517 176 F N 1.298 121.192 119.950 -0.094 0.000 2.484 176 F HA 0.275 4.802 4.527 -0.001 0.000 0.360 176 F C 0.999 176.766 175.800 -0.054 0.000 1.101 176 F CA 0.439 58.377 58.000 -0.103 0.000 1.251 176 F CB 0.869 39.763 39.000 -0.178 0.000 1.132 176 F HN 0.338 nan 8.300 nan 0.000 0.570 177 S N 0.420 116.232 115.700 0.188 0.000 2.810 177 S HA 0.361 4.830 4.470 -0.001 0.000 0.315 177 S C -0.771 173.922 174.600 0.156 0.000 1.138 177 S CA -0.687 57.598 58.200 0.142 0.000 0.889 177 S CB 0.922 64.206 63.200 0.141 0.000 1.236 177 S HN 0.695 nan 8.310 nan 0.000 0.548 178 E N 0.659 120.968 120.200 0.182 0.000 2.228 178 E HA -0.188 4.161 4.350 -0.001 0.000 0.213 178 E C -0.828 175.860 176.600 0.147 0.000 1.282 178 E CA 0.220 56.726 56.400 0.177 0.000 0.707 178 E CB -1.612 28.168 29.700 0.133 0.000 1.150 178 E HN 0.399 nan 8.360 nan 0.000 0.362 179 L N 1.318 122.638 121.223 0.162 0.000 2.410 179 L HA 0.109 4.448 4.340 -0.001 0.000 0.273 179 L C 1.275 178.220 176.870 0.125 0.000 1.144 179 L CA -0.138 54.775 54.840 0.122 0.000 0.863 179 L CB 0.637 42.765 42.059 0.115 0.000 1.140 179 L HN 0.189 nan 8.230 nan 0.000 0.463 180 S N 2.383 118.134 115.700 0.086 0.000 2.585 180 S HA 0.293 4.763 4.470 -0.001 0.000 0.273 180 S C 1.220 175.868 174.600 0.080 0.000 1.339 180 S CA -0.187 58.057 58.200 0.074 0.000 1.028 180 S CB 1.639 64.868 63.200 0.048 0.000 0.906 180 S HN 0.696 nan 8.310 nan 0.000 0.528 181 A N 1.411 124.272 122.820 0.068 0.000 1.940 181 A HA -0.162 4.157 4.320 -0.001 0.000 0.219 181 A C 2.308 179.927 177.584 0.058 0.000 1.176 181 A CA 1.910 53.986 52.037 0.065 0.000 0.631 181 A CB -1.240 17.787 19.000 0.046 0.000 0.814 181 A HN 1.005 nan 8.150 nan 0.000 0.446 182 Q N -0.714 119.114 119.800 0.048 0.000 2.030 182 Q HA -0.177 4.162 4.340 -0.001 0.000 0.204 182 Q C 2.016 178.057 176.000 0.067 0.000 0.986 182 Q CA 2.435 58.265 55.803 0.044 0.000 0.843 182 Q CB -0.478 28.277 28.738 0.028 0.000 0.904 182 Q HN 0.555 nan 8.270 nan 0.000 0.420 183 T N 1.135 115.735 114.554 0.077 0.000 2.737 183 T HA -0.147 4.202 4.350 -0.001 0.000 0.269 183 T C 1.434 176.214 174.700 0.133 0.000 1.040 183 T CA 1.352 63.519 62.100 0.111 0.000 1.142 183 T CB -0.112 68.807 68.868 0.085 0.000 0.861 183 T HN 0.286 nan 8.240 nan 0.000 0.456 184 L N 0.215 121.508 121.223 0.116 0.000 2.592 184 L HA 0.183 4.522 4.340 -0.001 0.000 0.227 184 L C 0.914 177.821 176.870 0.062 0.000 1.127 184 L CA -0.011 54.899 54.840 0.116 0.000 0.884 184 L CB -0.039 42.093 42.059 0.120 0.000 1.065 184 L HN 0.084 nan 8.230 nan 0.000 0.457 185 E N 0.250 120.484 120.200 0.056 0.000 2.373 185 E HA 0.142 4.491 4.350 -0.001 0.000 0.263 185 E C 0.962 177.574 176.600 0.021 0.000 1.073 185 E CA 0.435 56.854 56.400 0.032 0.000 0.894 185 E CB 1.460 31.179 29.700 0.031 0.000 1.008 185 E HN 0.089 nan 8.360 nan 0.000 0.420 186 A N 3.204 126.024 122.820 -0.000 0.000 1.884 186 A HA -0.303 4.017 4.320 -0.001 0.000 0.219 186 A C 1.959 179.546 177.584 0.004 0.000 1.197 186 A CA 2.394 54.423 52.037 -0.014 0.000 0.637 186 A CB -0.543 18.446 19.000 -0.018 0.000 0.827 186 A HN 0.810 nan 8.150 nan 0.000 0.450 187 E N -0.505 119.706 120.200 0.018 0.000 2.058 187 E HA -0.220 4.129 4.350 -0.001 0.000 0.194 187 E C 2.212 178.854 176.600 0.071 0.000 0.997 187 E CA 1.645 58.064 56.400 0.032 0.000 0.801 187 E CB -0.248 29.468 29.700 0.027 0.000 0.746 187 E HN 0.592 nan 8.360 nan 0.000 0.450 188 S N -0.549 115.207 115.700 0.094 0.000 2.355 188 S HA -0.114 4.355 4.470 -0.001 0.000 0.222 188 S C 2.083 176.787 174.600 0.173 0.000 1.031 188 S CA 1.269 59.580 58.200 0.185 0.000 0.993 188 S CB -0.284 63.022 63.200 0.177 0.000 0.859 188 S HN 0.252 nan 8.310 nan 0.000 0.453 189 V N 2.236 122.203 119.914 0.087 0.000 2.287 189 V HA -0.167 3.952 4.120 -0.001 0.000 0.248 189 V C 2.501 178.593 176.094 -0.004 0.000 1.053 189 V CA 2.023 64.347 62.300 0.041 0.000 1.027 189 V CB -0.748 31.039 31.823 -0.061 0.000 0.646 189 V HN 0.484 nan 8.190 nan 0.000 0.447 190 L N -0.113 121.107 121.223 -0.006 0.000 2.046 190 L HA -0.179 4.161 4.340 -0.001 0.000 0.208 190 L C 2.720 179.588 176.870 -0.004 0.000 1.077 190 L CA 1.611 56.440 54.840 -0.018 0.000 0.747 190 L CB -0.775 41.275 42.059 -0.015 0.000 0.896 190 L HN 0.378 nan 8.230 nan 0.000 0.432 191 A N -0.117 122.737 122.820 0.057 0.000 1.902 191 A HA -0.226 4.094 4.320 -0.001 0.000 0.217 191 A C 2.184 179.754 177.584 -0.023 0.000 1.181 191 A CA 1.671 53.778 52.037 0.117 0.000 0.623 191 A CB -0.646 18.537 19.000 0.306 0.000 0.818 191 A HN 0.331 nan 8.150 nan 0.000 0.443 192 L N 0.682 121.728 121.223 -0.294 0.000 1.994 192 L HA -0.141 4.199 4.340 -0.001 0.000 0.208 192 L C 2.598 179.296 176.870 -0.288 0.000 1.071 192 L CA 2.668 57.080 54.840 -0.714 0.000 0.745 192 L CB -0.784 40.837 42.059 -0.729 0.000 0.892 192 L HN 0.405 nan 8.230 nan 0.000 0.431 193 V N -1.937 117.897 119.914 -0.133 0.000 2.343 193 V HA -0.236 3.884 4.120 -0.001 0.000 0.247 193 V C 2.682 178.739 176.094 -0.061 0.000 1.051 193 V CA 1.959 64.220 62.300 -0.065 0.000 1.036 193 V CB -1.072 30.735 31.823 -0.027 0.000 0.654 193 V HN 0.564 nan 8.190 nan 0.000 0.451 194 R N 0.247 120.715 120.500 -0.054 0.000 2.080 194 R HA -0.227 4.112 4.340 -0.001 0.000 0.236 194 R C 2.522 178.803 176.300 -0.031 0.000 1.137 194 R CA 2.433 58.513 56.100 -0.033 0.000 0.943 194 R CB -0.464 29.828 30.300 -0.014 0.000 0.846 194 R HN 0.753 nan 8.270 nan 0.000 0.431 195 E N 0.089 120.267 120.200 -0.038 0.000 2.153 195 E HA -0.135 4.214 4.350 -0.001 0.000 0.194 195 E C 1.787 178.356 176.600 -0.051 0.000 0.988 195 E CA 0.838 57.222 56.400 -0.028 0.000 0.811 195 E CB 0.047 29.748 29.700 0.002 0.000 0.746 195 E HN 0.335 nan 8.360 nan 0.000 0.466 196 L N -0.556 120.623 121.223 -0.075 0.000 2.591 196 L HA 0.147 4.486 4.340 -0.001 0.000 0.228 196 L C 1.132 177.979 176.870 -0.039 0.000 1.133 196 L CA 0.277 55.079 54.840 -0.064 0.000 0.880 196 L CB 0.075 42.090 42.059 -0.073 0.000 1.033 196 L HN 0.238 nan 8.230 nan 0.000 0.450 197 G N 1.224 110.005 108.800 -0.032 0.000 2.295 197 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.287 197 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.287 197 G C -0.043 174.854 174.900 -0.005 0.000 1.055 197 G CA 0.147 45.237 45.100 -0.017 0.000 0.922 197 G HN 0.266 nan 8.290 nan 0.000 0.503 198 L N -1.496 119.724 121.223 -0.005 0.000 2.331 198 L HA 0.587 4.926 4.340 -0.001 0.000 0.268 198 L C 1.071 177.967 176.870 0.042 0.000 1.015 198 L CA -1.677 53.178 54.840 0.024 0.000 0.807 198 L CB 0.866 42.937 42.059 0.020 0.000 1.293 198 L HN 0.284 nan 8.230 nan 0.000 0.451 199 H N 0.110 119.168 119.070 -0.020 0.000 3.094 199 H HA 0.062 4.618 4.556 -0.001 0.000 0.320 199 H C -0.804 174.508 175.328 -0.026 0.000 1.000 199 H CA 0.038 56.074 56.048 -0.020 0.000 1.413 199 H CB 0.559 30.307 29.762 -0.024 0.000 1.405 199 H HN 0.187 nan 8.280 nan 0.000 0.586 200 V N 9.286 128.897 119.914 -0.505 0.000 2.455 200 V HA 0.178 4.297 4.120 -0.001 0.000 0.273 200 V C -1.650 174.235 176.094 -0.349 0.000 1.045 200 V CA -1.270 60.830 62.300 -0.334 0.000 0.976 200 V CB 0.728 32.397 31.823 -0.257 0.000 0.993 200 V HN 0.842 nan 8.190 nan 0.000 0.475 201 P HA 0.270 nan 4.420 nan 0.000 0.277 201 P C -0.879 176.376 177.300 -0.074 0.000 1.240 201 P CA -0.475 62.586 63.100 -0.066 0.000 0.798 201 P CB 1.198 32.849 31.700 -0.082 0.000 0.979 202 N N -0.255 118.423 118.700 -0.036 0.000 2.566 202 N HA 0.081 4.820 4.740 -0.001 0.000 0.299 202 N C 1.119 176.607 175.510 -0.036 0.000 1.277 202 N CA -0.561 52.467 53.050 -0.036 0.000 0.965 202 N CB -0.204 38.274 38.487 -0.015 0.000 1.142 202 N HN 0.437 nan 8.380 nan 0.000 0.596 203 E N -1.166 119.016 120.200 -0.029 0.000 2.070 203 E HA -0.225 4.124 4.350 -0.001 0.000 0.197 203 E C 1.561 178.147 176.600 -0.023 0.000 1.004 203 E CA 1.190 57.574 56.400 -0.026 0.000 0.805 203 E CB -0.119 29.569 29.700 -0.021 0.000 0.744 203 E HN 0.495 nan 8.360 nan 0.000 0.451 204 L N 0.274 121.482 121.223 -0.025 0.000 2.017 204 L HA -0.054 4.285 4.340 -0.001 0.000 0.208 204 L C 2.239 179.100 176.870 -0.016 0.000 1.073 204 L CA 2.445 57.269 54.840 -0.026 0.000 0.745 204 L CB -0.994 41.035 42.059 -0.051 0.000 0.894 204 L HN 0.178 nan 8.230 nan 0.000 0.432 205 G N -0.553 108.226 108.800 -0.034 0.000 2.418 205 G HA2 -0.233 3.727 3.960 -0.001 0.000 0.217 205 G HA3 -0.233 3.727 3.960 -0.001 0.000 0.217 205 G C 1.618 176.495 174.900 -0.038 0.000 1.158 205 G CA 1.092 46.164 45.100 -0.047 0.000 0.771 205 G HN 0.438 nan 8.290 nan 0.000 0.545 206 L N -0.000 121.187 121.223 -0.059 0.000 2.093 206 L HA 0.010 4.349 4.340 -0.001 0.000 0.208 206 L C 2.788 179.635 176.870 -0.040 0.000 1.085 206 L CA 1.310 56.099 54.840 -0.085 0.000 0.755 206 L CB -0.264 41.751 42.059 -0.072 0.000 0.904 206 L HN 0.212 nan 8.230 nan 0.000 0.435 207 K N 0.089 120.488 120.400 -0.002 0.000 2.097 207 K HA -0.242 4.078 4.320 -0.001 0.000 0.206 207 K C 2.200 178.821 176.600 0.035 0.000 1.049 207 K CA 1.546 57.839 56.287 0.010 0.000 0.933 207 K CB -0.160 32.348 32.500 0.013 0.000 0.717 207 K HN 0.124 nan 8.250 nan 0.000 0.442 208 F N 1.229 121.126 119.950 -0.090 0.000 2.146 208 F HA -0.235 4.291 4.527 -0.001 0.000 0.298 208 F C 2.100 177.859 175.800 -0.068 0.000 1.096 208 F CA 1.391 59.346 58.000 -0.075 0.000 1.275 208 F CB -0.468 38.482 39.000 -0.084 0.000 1.008 208 F HN 0.080 nan 8.300 nan 0.000 0.480 209 C N 1.049 120.389 119.300 0.066 0.000 2.413 209 C HA -0.191 4.269 4.460 -0.001 0.000 0.277 209 C C 2.746 177.703 174.990 -0.055 0.000 1.265 209 C CA 1.448 60.385 59.018 -0.136 0.000 1.752 209 C CB -1.307 26.075 27.740 -0.597 0.000 1.998 209 C HN 0.554 nan 8.230 nan 0.000 0.489 210 K N 0.966 121.337 120.400 -0.050 0.000 2.211 210 K HA -0.188 4.131 4.320 -0.001 0.000 0.204 210 K C 2.164 178.770 176.600 0.010 0.000 1.047 210 K CA 1.355 57.639 56.287 -0.004 0.000 0.935 210 K CB -0.246 32.250 32.500 -0.007 0.000 0.728 210 K HN 0.473 nan 8.250 nan 0.000 0.452 211 R N 0.573 121.038 120.500 -0.059 0.000 2.297 211 R HA 0.101 4.440 4.340 -0.001 0.000 0.197 211 R C -0.359 175.924 176.300 -0.028 0.000 0.943 211 R CA -0.018 56.051 56.100 -0.052 0.000 1.038 211 R CB 0.275 30.481 30.300 -0.157 0.000 0.957 211 R HN 0.013 nan 8.270 nan 0.000 0.484 212 S N 0.666 116.341 115.700 -0.043 0.000 2.558 212 S HA -0.032 4.437 4.470 -0.001 0.000 0.288 212 S C 0.443 175.042 174.600 -0.001 0.000 1.318 212 S CA -0.235 57.963 58.200 -0.002 0.000 1.056 212 S CB 0.469 63.744 63.200 0.125 0.000 0.853 212 S HN 0.444 nan 8.310 nan 0.000 0.505 213 F N 0.280 120.034 119.950 -0.327 0.000 2.720 213 F HA 0.554 5.080 4.527 -0.001 0.000 0.301 213 F C 0.599 176.210 175.800 -0.315 0.000 1.103 213 F CA -0.435 57.100 58.000 -0.775 0.000 1.291 213 F CB 0.247 38.296 39.000 -1.585 0.000 1.086 213 F HN 0.454 nan 8.300 nan 0.000 0.592 214 S N 0.487 115.686 115.700 -0.835 0.000 2.536 214 S HA 0.750 5.219 4.470 -0.001 0.000 0.271 214 S C -1.587 172.874 174.600 -0.232 0.000 1.134 214 S CA -0.513 57.356 58.200 -0.552 0.000 0.897 214 S CB 1.818 64.512 63.200 -0.844 0.000 1.094 214 S HN 0.032 nan 8.310 nan 0.000 0.473 215 V N 5.096 124.951 119.914 -0.099 0.000 2.638 215 V HA 0.627 4.746 4.120 -0.001 0.000 0.306 215 V C -1.582 174.486 176.094 -0.042 0.000 1.052 215 V CA -0.654 61.505 62.300 -0.235 0.000 0.885 215 V CB 1.409 33.008 31.823 -0.374 0.000 0.999 215 V HN 0.867 nan 8.190 nan 0.000 0.424 216 Y N 4.477 124.552 120.300 -0.375 0.000 2.354 216 Y HA 0.833 5.382 4.550 -0.002 0.000 0.330 216 Y C -3.042 172.643 175.900 -0.359 0.000 1.011 216 Y CA -2.683 55.162 58.100 -0.425 0.000 1.099 216 Y CB 2.300 40.277 38.460 -0.805 0.000 1.179 216 Y HN 0.421 nan 8.280 nan 0.000 0.442 217 P HA 0.306 nan 4.420 nan 0.000 0.287 217 P C -0.820 176.415 177.300 -0.109 0.000 1.270 217 P CA -0.342 62.700 63.100 -0.098 0.000 0.844 217 P CB 2.257 34.007 31.700 0.084 0.000 1.068 218 T N 2.748 117.248 114.554 -0.089 0.000 2.779 218 T HA 0.553 4.902 4.350 -0.001 0.000 0.280 218 T C 0.022 174.677 174.700 -0.075 0.000 0.987 218 T CA -0.151 61.893 62.100 -0.092 0.000 0.966 218 T CB 0.345 69.172 68.868 -0.068 0.000 0.933 218 T HN 0.174 nan 8.240 nan 0.000 0.442 219 L N 3.488 124.642 121.223 -0.115 0.000 2.301 219 L HA 0.702 5.042 4.340 -0.001 0.000 0.264 219 L C 0.095 176.857 176.870 -0.180 0.000 1.016 219 L CA -0.907 53.854 54.840 -0.132 0.000 0.821 219 L CB 1.727 43.695 42.059 -0.152 0.000 1.346 219 L HN 0.780 nan 8.230 nan 0.000 0.429 220 N N -2.501 116.105 118.700 -0.156 0.000 2.571 220 N HA 0.342 5.082 4.740 -0.001 0.000 0.273 220 N C -0.458 175.006 175.510 -0.077 0.000 1.340 220 N CA -0.931 52.076 53.050 -0.072 0.000 0.789 220 N CB 0.803 39.321 38.487 0.052 0.000 1.514 220 N HN 0.517 nan 8.380 nan 0.000 0.499 221 W N -0.377 120.954 121.300 0.051 0.000 3.003 221 W HA 0.112 4.771 4.660 -0.000 0.000 0.257 221 W C 0.616 177.174 176.519 0.064 0.000 1.308 221 W CA 0.222 57.617 57.345 0.084 0.000 1.529 221 W CB 0.119 29.700 29.460 0.202 0.000 1.115 221 W HN 0.634 nan 8.180 nan 0.000 0.659 222 E N -0.119 120.230 120.200 0.249 0.000 2.086 222 E HA -0.043 4.306 4.350 -0.001 0.000 0.190 222 E C 1.331 177.982 176.600 0.085 0.000 0.975 222 E CA 1.213 57.705 56.400 0.153 0.000 0.813 222 E CB -0.230 29.543 29.700 0.121 0.000 0.768 222 E HN 0.127 nan 8.360 nan 0.000 0.457 223 T N -4.276 110.310 114.554 0.052 0.000 2.838 223 T HA 0.585 4.935 4.350 -0.001 0.000 0.292 223 T C 0.928 175.620 174.700 -0.014 0.000 1.113 223 T CA -0.377 61.734 62.100 0.017 0.000 1.008 223 T CB 1.627 70.501 68.868 0.011 0.000 1.259 223 T HN -0.053 nan 8.240 nan 0.000 0.520 224 G N -0.553 108.230 108.800 -0.028 0.000 3.042 224 G HA2 0.153 4.112 3.960 -0.001 0.000 0.212 224 G HA3 0.153 4.112 3.960 -0.001 0.000 0.212 224 G C 0.342 175.204 174.900 -0.063 0.000 1.166 224 G CA -0.266 44.801 45.100 -0.055 0.000 0.767 224 G HN 0.808 nan 8.290 nan 0.000 0.546 225 K N 1.221 121.595 120.400 -0.043 0.000 2.297 225 K HA 0.314 4.633 4.320 -0.001 0.000 0.286 225 K C -0.077 176.499 176.600 -0.040 0.000 1.053 225 K CA -0.602 55.660 56.287 -0.042 0.000 0.940 225 K CB 0.434 32.919 32.500 -0.025 0.000 1.019 225 K HN -0.015 nan 8.250 nan 0.000 0.475 226 I N 4.941 125.485 120.570 -0.044 0.000 2.618 226 I HA -0.132 4.038 4.170 -0.001 0.000 0.284 226 I C 1.165 177.267 176.117 -0.025 0.000 1.146 226 I CA 0.002 61.284 61.300 -0.030 0.000 1.425 226 I CB 0.757 38.748 38.000 -0.015 0.000 1.383 226 I HN 0.779 nan 8.210 nan 0.000 0.562 227 D N 6.303 126.689 120.400 -0.024 0.000 2.123 227 D HA -0.055 4.585 4.640 -0.001 0.000 0.200 227 D C 0.669 176.962 176.300 -0.011 0.000 0.976 227 D CA 1.237 55.230 54.000 -0.012 0.000 0.831 227 D CB 0.284 41.079 40.800 -0.008 0.000 0.974 227 D HN 0.615 nan 8.370 nan 0.000 0.469 228 R N -1.106 119.373 120.500 -0.036 0.000 2.741 228 R HA 0.569 4.908 4.340 -0.001 0.000 0.276 228 R C -2.042 174.186 176.300 -0.119 0.000 1.028 228 R CA -0.865 55.199 56.100 -0.060 0.000 0.865 228 R CB 1.127 31.399 30.300 -0.046 0.000 1.268 228 R HN -0.032 nan 8.270 nan 0.000 0.475 229 L N 0.717 121.840 121.223 -0.166 0.000 2.438 229 L HA 0.632 4.972 4.340 -0.001 0.000 0.270 229 L C -1.586 175.059 176.870 -0.375 0.000 0.972 229 L CA -0.489 54.194 54.840 -0.261 0.000 0.831 229 L CB 2.044 44.000 42.059 -0.172 0.000 1.273 229 L HN 0.885 nan 8.230 nan 0.000 0.405 230 C N 4.909 123.807 119.300 -0.671 0.000 2.417 230 C HA 0.729 5.188 4.460 -0.001 0.000 0.324 230 C C -0.871 173.693 174.990 -0.710 0.000 1.240 230 C CA -0.658 57.926 59.018 -0.724 0.000 1.632 230 C CB 0.352 27.392 27.740 -1.167 0.000 2.241 230 C HN 0.677 nan 8.230 nan 0.000 0.499 231 F N 4.207 124.046 119.950 -0.185 0.000 2.427 231 F HA 0.645 5.171 4.527 -0.001 0.000 0.346 231 F C 0.689 176.596 175.800 0.179 0.000 1.120 231 F CA -0.217 57.793 58.000 0.016 0.000 1.033 231 F CB 1.427 40.516 39.000 0.147 0.000 1.126 231 F HN 0.813 nan 8.300 nan 0.000 0.462 232 A N 2.986 125.931 122.820 0.209 0.000 2.337 232 A HA 0.871 5.191 4.320 -0.001 0.000 0.329 232 A C -1.248 176.453 177.584 0.194 0.000 1.146 232 A CA -0.695 51.494 52.037 0.254 0.000 0.800 232 A CB 1.279 20.371 19.000 0.153 0.000 1.220 232 A HN 0.547 nan 8.150 nan 0.000 0.472 233 V N 3.170 123.306 119.914 0.370 0.000 2.588 233 V HA 0.423 4.542 4.120 -0.001 0.000 0.304 233 V C -0.535 175.808 176.094 0.415 0.000 1.042 233 V CA -0.361 62.094 62.300 0.258 0.000 0.877 233 V CB 1.698 33.358 31.823 -0.271 0.000 0.996 233 V HN 0.840 nan 8.190 nan 0.000 0.425 234 I N 4.024 124.712 120.570 0.197 0.000 2.354 234 I HA 0.770 4.939 4.170 -0.001 0.000 0.292 234 I C -0.094 176.042 176.117 0.032 0.000 0.989 234 I CA 0.574 61.868 61.300 -0.011 0.000 1.188 234 I CB 1.451 39.111 38.000 -0.567 0.000 1.342 234 I HN 0.770 nan 8.210 nan 0.000 0.457 235 S N 4.986 120.752 115.700 0.109 0.000 2.615 235 S HA 0.364 4.833 4.470 -0.001 0.000 0.268 235 S C -0.312 174.360 174.600 0.119 0.000 1.146 235 S CA -0.750 57.512 58.200 0.103 0.000 0.818 235 S CB 1.443 64.720 63.200 0.129 0.000 1.111 235 S HN 0.736 nan 8.310 nan 0.000 0.465 236 N N 1.042 119.791 118.700 0.081 0.000 2.356 236 N HA 0.072 4.811 4.740 -0.001 0.000 0.178 236 N C -0.479 175.095 175.510 0.106 0.000 1.075 236 N CA 0.075 53.165 53.050 0.066 0.000 0.889 236 N CB 0.001 38.505 38.487 0.027 0.000 0.999 236 N HN 0.627 nan 8.380 nan 0.000 0.464 237 D N 2.715 123.194 120.400 0.132 0.000 2.382 237 D HA 0.022 4.661 4.640 -0.001 0.000 0.259 237 D C -1.699 174.756 176.300 0.258 0.000 1.224 237 D CA -1.144 52.941 54.000 0.142 0.000 0.894 237 D CB 1.505 42.355 40.800 0.082 0.000 1.127 237 D HN 0.143 nan 8.370 nan 0.000 0.487 238 P HA 0.045 nan 4.420 nan 0.000 0.257 238 P C 0.366 177.908 177.300 0.404 0.000 1.325 238 P CA 0.185 63.474 63.100 0.316 0.000 0.850 238 P CB 0.017 31.790 31.700 0.123 0.000 1.324 239 T N -3.807 110.931 114.554 0.306 0.000 3.296 239 T HA 0.297 4.646 4.350 -0.001 0.000 0.285 239 T C 0.947 175.688 174.700 0.069 0.000 1.014 239 T CA -0.188 62.053 62.100 0.235 0.000 0.920 239 T CB -0.802 68.163 68.868 0.162 0.000 1.143 239 T HN -0.051 nan 8.240 nan 0.000 0.522 240 L N 0.932 122.091 121.223 -0.106 0.000 2.592 240 L HA 0.373 4.713 4.340 -0.001 0.000 0.227 240 L C 1.066 177.706 176.870 -0.384 0.000 1.127 240 L CA -0.348 54.230 54.840 -0.437 0.000 0.884 240 L CB 0.209 41.754 42.059 -0.855 0.000 1.065 240 L HN 0.268 nan 8.230 nan 0.000 0.457 241 V N 3.959 123.825 119.914 -0.079 0.000 2.557 241 V HA 0.037 4.156 4.120 -0.001 0.000 0.301 241 V C -1.322 174.548 176.094 -0.375 0.000 1.026 241 V CA -0.862 61.352 62.300 -0.143 0.000 1.137 241 V CB 0.841 32.480 31.823 -0.306 0.000 0.917 241 V HN 0.101 nan 8.190 nan 0.000 0.484 242 P HA 0.135 nan 4.420 nan 0.000 0.228 242 P C -0.330 176.552 177.300 -0.697 0.000 1.748 242 P CA 0.212 62.999 63.100 -0.523 0.000 0.909 242 P CB 0.272 31.573 31.700 -0.666 0.000 1.882 243 S N 0.203 115.448 115.700 -0.758 0.000 2.566 243 S HA 0.446 4.915 4.470 -0.001 0.000 0.298 243 S C 1.019 175.423 174.600 -0.326 0.000 1.083 243 S CA -0.391 57.363 58.200 -0.743 0.000 0.978 243 S CB 1.348 63.887 63.200 -1.101 0.000 1.073 243 S HN 0.142 nan 8.310 nan 0.000 0.491 244 S N 1.672 117.262 115.700 -0.182 0.000 2.540 244 S HA 0.190 4.659 4.470 -0.001 0.000 0.218 244 S C -0.010 174.557 174.600 -0.056 0.000 0.977 244 S CA -0.205 57.940 58.200 -0.093 0.000 0.918 244 S CB -0.259 62.911 63.200 -0.049 0.000 0.806 244 S HN 0.719 nan 8.310 nan 0.000 0.496 245 D N 2.281 122.648 120.400 -0.055 0.000 2.336 245 D HA 0.203 4.842 4.640 -0.001 0.000 0.249 245 D C 0.955 177.256 176.300 0.001 0.000 1.213 245 D CA -0.088 53.910 54.000 -0.003 0.000 0.870 245 D CB 0.751 41.575 40.800 0.040 0.000 1.076 245 D HN 0.227 nan 8.370 nan 0.000 0.483 246 E N 2.309 122.515 120.200 0.011 0.000 2.187 246 E HA -0.237 4.113 4.350 -0.001 0.000 0.199 246 E C 1.912 178.543 176.600 0.053 0.000 1.004 246 E CA 1.085 57.498 56.400 0.023 0.000 0.813 246 E CB 0.057 29.770 29.700 0.021 0.000 0.736 246 E HN 0.734 nan 8.360 nan 0.000 0.468 247 G N 1.473 110.312 108.800 0.066 0.000 2.421 247 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.216 247 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.216 247 G C 1.202 176.196 174.900 0.156 0.000 1.171 247 G CA 1.037 46.197 45.100 0.100 0.000 0.775 247 G HN 0.152 nan 8.290 nan 0.000 0.543 248 D N 0.845 121.337 120.400 0.153 0.000 2.084 248 D HA -0.073 4.566 4.640 -0.001 0.000 0.196 248 D C 2.650 179.086 176.300 0.227 0.000 0.985 248 D CA 0.614 54.754 54.000 0.234 0.000 0.826 248 D CB -0.325 40.462 40.800 -0.022 0.000 0.978 248 D HN 0.364 nan 8.370 nan 0.000 0.456 249 I N 1.001 121.609 120.570 0.063 0.000 2.300 249 I HA -0.306 3.863 4.170 -0.001 0.000 0.252 249 I C 2.394 178.621 176.117 0.183 0.000 1.119 249 I CA 1.164 62.509 61.300 0.075 0.000 1.384 249 I CB -0.249 37.757 38.000 0.010 0.000 1.062 249 I HN -0.026 nan 8.210 nan 0.000 0.426 250 E N 1.653 121.960 120.200 0.178 0.000 2.014 250 E HA -0.194 4.155 4.350 -0.001 0.000 0.190 250 E C 2.116 178.874 176.600 0.264 0.000 0.980 250 E CA 1.442 57.956 56.400 0.189 0.000 0.807 250 E CB -0.201 29.577 29.700 0.130 0.000 0.770 250 E HN 0.222 nan 8.360 nan 0.000 0.451 251 K N -0.946 119.608 120.400 0.258 0.000 2.074 251 K HA -0.175 4.144 4.320 -0.001 0.000 0.209 251 K C 1.994 178.723 176.600 0.214 0.000 1.048 251 K CA 1.688 58.102 56.287 0.210 0.000 0.926 251 K CB -0.335 32.265 32.500 0.167 0.000 0.713 251 K HN 0.123 nan 8.250 nan 0.000 0.444 252 F N 0.030 120.086 119.950 0.177 0.000 2.206 252 F HA -0.150 4.376 4.527 -0.001 0.000 0.298 252 F C 2.565 178.512 175.800 0.244 0.000 1.090 252 F CA 1.467 59.591 58.000 0.208 0.000 1.323 252 F CB -0.677 38.450 39.000 0.211 0.000 1.028 252 F HN 0.281 nan 8.300 nan 0.000 0.492 253 H N 0.197 119.473 119.070 0.344 0.000 2.387 253 H HA -0.172 4.383 4.556 -0.001 0.000 0.299 253 H C 2.016 177.454 175.328 0.184 0.000 1.090 253 H CA 1.812 58.007 56.048 0.245 0.000 1.332 253 H CB -0.385 29.486 29.762 0.182 0.000 1.386 253 H HN 0.264 nan 8.280 nan 0.000 0.516 254 N N -0.039 118.767 118.700 0.177 0.000 2.025 254 N HA -0.239 4.500 4.740 -0.001 0.000 0.194 254 N C 2.059 177.588 175.510 0.033 0.000 1.044 254 N CA 1.813 54.919 53.050 0.093 0.000 0.851 254 N CB -0.761 37.816 38.487 0.149 0.000 1.036 254 N HN 0.319 nan 8.380 nan 0.000 0.422 255 Y N 0.641 120.922 120.300 -0.032 0.000 2.165 255 Y HA -0.143 4.407 4.550 -0.001 0.000 0.286 255 Y C 2.236 178.112 175.900 -0.040 0.000 1.155 255 Y CA 1.931 59.999 58.100 -0.053 0.000 1.164 255 Y CB -0.755 37.633 38.460 -0.121 0.000 0.978 255 Y HN 0.219 nan 8.280 nan 0.000 0.513 256 A N -1.070 121.780 122.820 0.050 0.000 2.019 256 A HA -0.167 4.152 4.320 -0.001 0.000 0.219 256 A C 2.089 179.598 177.584 -0.124 0.000 1.164 256 A CA 2.191 54.218 52.037 -0.017 0.000 0.644 256 A CB -1.152 17.910 19.000 0.103 0.000 0.805 256 A HN 0.586 nan 8.150 nan 0.000 0.449 257 T N -4.298 110.141 114.554 -0.191 0.000 3.040 257 T HA 0.267 4.616 4.350 -0.001 0.000 0.250 257 T C 1.153 175.794 174.700 -0.098 0.000 1.058 257 T CA 0.488 62.488 62.100 -0.166 0.000 0.988 257 T CB 0.139 68.858 68.868 -0.248 0.000 0.993 257 T HN 0.423 nan 8.240 nan 0.000 0.519 258 K N 0.999 121.326 120.400 -0.122 0.000 2.413 258 K HA 0.552 4.871 4.320 -0.001 0.000 0.204 258 K C 0.465 176.989 176.600 -0.126 0.000 1.041 258 K CA -0.306 55.932 56.287 -0.083 0.000 1.082 258 K CB 0.986 33.451 32.500 -0.059 0.000 0.871 258 K HN 0.359 nan 8.250 nan 0.000 0.535 259 A N 3.679 126.362 122.820 -0.228 0.000 2.440 259 A HA 0.229 4.549 4.320 -0.001 0.000 0.251 259 A C -2.262 175.365 177.584 0.072 0.000 1.089 259 A CA -1.087 50.791 52.037 -0.265 0.000 0.779 259 A CB -0.216 18.502 19.000 -0.471 0.000 1.022 259 A HN -0.023 nan 8.150 nan 0.000 0.492 260 P HA 0.348 nan 4.420 nan 0.000 0.275 260 P C -1.352 176.287 177.300 0.564 0.000 1.227 260 P CA 0.457 63.725 63.100 0.280 0.000 0.781 260 P CB 0.335 32.138 31.700 0.172 0.000 0.906 261 Y N -1.264 119.154 120.300 0.196 0.000 2.519 261 Y HA 0.679 5.228 4.550 -0.001 0.000 0.336 261 Y C 0.448 176.206 175.900 -0.236 0.000 1.089 261 Y CA -1.222 56.866 58.100 -0.020 0.000 1.025 261 Y CB 0.543 38.720 38.460 -0.472 0.000 1.318 261 Y HN 0.315 nan 8.280 nan 0.000 0.452 262 A N 2.274 124.865 122.820 -0.383 0.000 1.903 262 A HA -0.022 4.297 4.320 -0.001 0.000 0.213 262 A C 0.801 178.264 177.584 -0.202 0.000 1.185 262 A CA 0.793 52.629 52.037 -0.336 0.000 0.628 262 A CB -1.002 17.755 19.000 -0.406 0.000 0.830 262 A HN 0.862 nan 8.150 nan 0.000 0.446 263 Y N 0.724 120.990 120.300 -0.058 0.000 3.238 263 Y HA 0.433 4.982 4.550 -0.001 0.000 0.368 263 Y C -0.020 175.930 175.900 0.083 0.000 1.038 263 Y CA -1.494 56.613 58.100 0.011 0.000 2.088 263 Y CB -2.104 36.383 38.460 0.045 0.000 2.293 263 Y HN -0.094 nan 8.280 nan 0.000 0.402 264 V N 2.180 122.009 119.914 -0.141 0.000 2.673 264 V HA 0.317 4.436 4.120 -0.001 0.000 0.303 264 V C 1.222 177.327 176.094 0.019 0.000 1.046 264 V CA 1.298 63.513 62.300 -0.141 0.000 1.126 264 V CB 0.495 32.194 31.823 -0.207 0.000 0.934 264 V HN 1.009 nan 8.190 nan 0.000 0.487 265 G N 3.836 112.679 108.800 0.072 0.000 2.428 265 G HA2 -0.116 3.843 3.960 -0.001 0.000 0.199 265 G HA3 -0.116 3.843 3.960 -0.001 0.000 0.199 265 G C 0.011 174.974 174.900 0.105 0.000 1.005 265 G CA 0.017 45.160 45.100 0.071 0.000 0.671 265 G HN 0.622 nan 8.290 nan 0.000 0.485 266 E N 0.032 120.336 120.200 0.175 0.000 2.316 266 E HA 0.678 5.027 4.350 -0.001 0.000 0.258 266 E C -0.786 175.905 176.600 0.152 0.000 0.952 266 E CA -1.043 55.460 56.400 0.172 0.000 0.818 266 E CB 1.121 30.966 29.700 0.241 0.000 1.260 266 E HN 0.008 nan 8.360 nan 0.000 0.416 267 K N 0.898 121.343 120.400 0.074 0.000 2.118 267 K HA 0.294 4.613 4.320 -0.001 0.000 0.267 267 K C -0.393 176.133 176.600 -0.123 0.000 0.991 267 K CA -0.453 55.805 56.287 -0.048 0.000 0.916 267 K CB 0.595 33.084 32.500 -0.019 0.000 1.041 267 K HN 0.263 nan 8.250 nan 0.000 0.455 268 R N 0.705 120.933 120.500 -0.453 0.000 2.566 268 R HA -0.003 4.337 4.340 -0.001 0.000 0.273 268 R C -0.228 176.051 176.300 -0.035 0.000 0.981 268 R CA 0.658 56.507 56.100 -0.419 0.000 1.091 268 R CB -0.064 29.955 30.300 -0.469 0.000 0.924 268 R HN 0.483 nan 8.270 nan 0.000 0.411 269 T N 4.869 119.492 114.554 0.115 0.000 2.743 269 T HA 0.394 4.744 4.350 -0.001 0.000 0.293 269 T C 0.018 174.750 174.700 0.053 0.000 0.945 269 T CA -0.431 61.638 62.100 -0.052 0.000 1.030 269 T CB 0.456 69.109 68.868 -0.358 0.000 0.912 269 T HN 0.257 nan 8.240 nan 0.000 0.483 270 L N 2.999 124.260 121.223 0.064 0.000 2.341 270 L HA 0.810 5.149 4.340 -0.001 0.000 0.267 270 L C -0.721 176.279 176.870 0.216 0.000 1.009 270 L CA -1.199 53.737 54.840 0.159 0.000 0.819 270 L CB 2.148 44.277 42.059 0.117 0.000 1.323 270 L HN 0.281 nan 8.230 nan 0.000 0.425 271 V N 1.751 121.832 119.914 0.278 0.000 2.488 271 V HA 0.371 4.490 4.120 -0.001 0.000 0.293 271 V C -0.976 175.342 176.094 0.373 0.000 1.027 271 V CA -0.548 61.992 62.300 0.400 0.000 0.862 271 V CB 1.366 33.488 31.823 0.499 0.000 1.008 271 V HN 0.412 nan 8.190 nan 0.000 0.428 272 Y N 2.139 122.692 120.300 0.423 0.000 2.316 272 Y HA 0.773 5.322 4.550 -0.001 0.000 0.324 272 Y C 0.953 177.187 175.900 0.556 0.000 1.267 272 Y CA -0.260 58.136 58.100 0.493 0.000 1.311 272 Y CB 1.710 40.533 38.460 0.605 0.000 1.267 272 Y HN 0.655 nan 8.280 nan 0.000 0.516 273 G N 1.212 110.367 108.800 0.591 0.000 2.701 273 G HA2 0.519 4.478 3.960 -0.001 0.000 0.300 273 G HA3 0.519 4.478 3.960 -0.001 0.000 0.300 273 G C -2.474 172.492 174.900 0.110 0.000 1.410 273 G CA -0.646 44.691 45.100 0.395 0.000 1.014 273 G HN 0.473 nan 8.290 nan 0.000 0.509 274 L N 1.639 122.883 121.223 0.036 0.000 2.342 274 L HA 0.756 5.095 4.340 -0.001 0.000 0.276 274 L C -0.244 176.530 176.870 -0.161 0.000 0.997 274 L CA -0.338 54.405 54.840 -0.163 0.000 0.838 274 L CB 1.760 43.651 42.059 -0.279 0.000 1.224 274 L HN 0.411 nan 8.230 nan 0.000 0.416 275 T N 6.305 120.580 114.554 -0.465 0.000 2.797 275 T HA 0.626 4.976 4.350 -0.001 0.000 0.279 275 T C -0.376 174.034 174.700 -0.483 0.000 0.991 275 T CA -0.321 61.419 62.100 -0.601 0.000 0.979 275 T CB 1.097 69.265 68.868 -1.167 0.000 0.943 275 T HN 0.452 nan 8.240 nan 0.000 0.444 276 L N 3.328 124.411 121.223 -0.234 0.000 2.319 276 L HA 0.602 4.941 4.340 -0.001 0.000 0.281 276 L C 0.541 177.378 176.870 -0.055 0.000 1.005 276 L CA -0.747 54.040 54.840 -0.089 0.000 0.828 276 L CB 1.514 43.597 42.059 0.039 0.000 1.227 276 L HN 0.737 nan 8.230 nan 0.000 0.415 277 S N 1.970 117.665 115.700 -0.009 0.000 2.739 277 S HA 0.619 5.088 4.470 -0.001 0.000 0.306 277 S C -2.232 172.398 174.600 0.051 0.000 1.115 277 S CA -1.482 56.737 58.200 0.032 0.000 0.985 277 S CB 2.074 65.327 63.200 0.088 0.000 1.133 277 S HN 0.279 nan 8.310 nan 0.000 0.541 278 P HA -0.033 nan 4.420 nan 0.000 0.216 278 P C 0.874 178.214 177.300 0.066 0.000 1.150 278 P CA 1.287 64.415 63.100 0.046 0.000 0.837 278 P CB 0.117 31.834 31.700 0.028 0.000 0.786 279 K N -0.763 119.669 120.400 0.054 0.000 2.354 279 K HA 0.149 4.469 4.320 -0.001 0.000 0.194 279 K C 1.003 177.616 176.600 0.022 0.000 1.045 279 K CA 0.603 56.920 56.287 0.050 0.000 1.026 279 K CB 0.486 33.003 32.500 0.028 0.000 0.866 279 K HN 0.452 nan 8.250 nan 0.000 0.530 280 E N -0.111 120.069 120.200 -0.033 0.000 2.421 280 E HA 0.398 4.747 4.350 -0.001 0.000 0.265 280 E C -1.222 175.172 176.600 -0.344 0.000 0.990 280 E CA -1.058 55.208 56.400 -0.225 0.000 0.874 280 E CB 1.506 31.149 29.700 -0.095 0.000 1.646 280 E HN -0.071 nan 8.360 nan 0.000 0.451 281 E N 0.130 120.060 120.200 -0.450 0.000 2.290 281 E HA 0.378 4.727 4.350 -0.001 0.000 0.274 281 E C -1.873 174.459 176.600 -0.447 0.000 0.889 281 E CA -0.719 55.433 56.400 -0.413 0.000 0.760 281 E CB 1.425 30.879 29.700 -0.411 0.000 1.206 281 E HN 0.590 nan 8.360 nan 0.000 0.419 282 Y N 1.292 121.205 120.300 -0.645 0.000 2.638 282 Y HA 0.679 5.229 4.550 0.000 0.000 0.339 282 Y C -1.716 173.603 175.900 -0.967 0.000 1.084 282 Y CA -1.249 56.312 58.100 -0.899 0.000 1.068 282 Y CB 0.894 39.122 38.460 -0.385 0.000 1.294 282 Y HN 0.320 nan 8.280 nan 0.000 0.480 283 Y N 0.217 120.574 120.300 0.095 0.000 2.509 283 Y HA 0.736 5.285 4.550 -0.001 0.000 0.341 283 Y C -0.454 175.604 175.900 0.264 0.000 1.038 283 Y CA -1.610 56.479 58.100 -0.018 0.000 1.089 283 Y CB 1.971 40.250 38.460 -0.302 0.000 1.241 283 Y HN 0.444 nan 8.280 nan 0.000 0.468 284 K N 1.867 122.496 120.400 0.383 0.000 2.435 284 K HA 0.756 5.075 4.320 -0.001 0.000 0.251 284 K C -2.025 174.829 176.600 0.423 0.000 0.954 284 K CA -1.112 55.412 56.287 0.396 0.000 0.820 284 K CB 2.953 35.603 32.500 0.249 0.000 1.292 284 K HN 0.489 nan 8.250 nan 0.000 0.436 285 L N 0.397 121.780 121.223 0.268 0.000 2.528 285 L HA 0.511 4.851 4.340 -0.001 0.000 0.267 285 L C -1.176 175.755 176.870 0.102 0.000 0.961 285 L CA 0.066 54.989 54.840 0.138 0.000 0.866 285 L CB 1.955 44.085 42.059 0.118 0.000 1.248 285 L HN 0.717 nan 8.230 nan 0.000 0.404 286 G N 3.733 112.627 108.800 0.156 0.000 2.368 286 G HA2 0.705 4.664 3.960 -0.001 0.000 0.320 286 G HA3 0.705 4.664 3.960 -0.001 0.000 0.320 286 G C -1.080 173.972 174.900 0.253 0.000 1.158 286 G CA -0.164 45.042 45.100 0.177 0.000 0.912 286 G HN 0.975 nan 8.290 nan 0.000 0.456 287 A N 2.670 125.679 122.820 0.315 0.000 2.256 287 A HA 0.623 4.942 4.320 -0.001 0.000 0.317 287 A C -0.804 176.927 177.584 0.246 0.000 1.318 287 A CA -0.670 51.540 52.037 0.287 0.000 0.894 287 A CB 0.295 19.394 19.000 0.164 0.000 1.165 287 A HN 0.622 nan 8.150 nan 0.000 0.525 288 Y N 1.532 121.910 120.300 0.129 0.000 2.526 288 Y HA 0.068 4.618 4.550 -0.000 0.000 0.330 288 Y C 1.071 177.157 175.900 0.310 0.000 1.156 288 Y CA 0.797 58.972 58.100 0.126 0.000 1.419 288 Y CB 0.213 38.714 38.460 0.069 0.000 1.250 288 Y HN 0.790 nan 8.280 nan 0.000 0.540 289 Y N 2.381 122.735 120.300 0.090 0.000 2.343 289 Y HA 0.146 4.696 4.550 -0.000 0.000 0.294 289 Y C 0.168 176.393 175.900 0.541 0.000 1.122 289 Y CA 0.583 58.789 58.100 0.177 0.000 1.173 289 Y CB 0.279 38.552 38.460 -0.310 0.000 1.077 289 Y HN 0.601 nan 8.280 nan 0.000 0.542 290 H N 0.474 119.614 119.070 0.116 0.000 2.538 290 H HA 0.532 5.087 4.556 -0.001 0.000 0.353 290 H C -0.760 174.553 175.328 -0.025 0.000 1.109 290 H CA -0.658 55.395 56.048 0.009 0.000 1.192 290 H CB 2.246 31.991 29.762 -0.029 0.000 1.555 290 H HN 0.089 nan 8.280 nan 0.000 0.518 291 I N -0.829 119.662 120.570 -0.131 0.000 3.145 291 I HA 0.686 4.855 4.170 -0.001 0.000 0.313 291 I C -0.272 175.718 176.117 -0.212 0.000 1.122 291 I CA -0.903 60.247 61.300 -0.251 0.000 0.987 291 I CB 2.568 40.174 38.000 -0.656 0.000 1.236 291 I HN 0.586 nan 8.210 nan 0.000 0.453 292 T N -2.572 111.867 114.554 -0.191 0.000 2.831 292 T HA 0.367 4.716 4.350 -0.001 0.000 0.287 292 T C 0.180 174.784 174.700 -0.160 0.000 1.070 292 T CA -0.501 61.507 62.100 -0.153 0.000 1.010 292 T CB 1.573 70.367 68.868 -0.123 0.000 1.264 292 T HN 0.604 nan 8.240 nan 0.000 0.532 293 D N 0.215 120.541 120.400 -0.124 0.000 2.218 293 D HA -0.069 4.570 4.640 -0.001 0.000 0.204 293 D C 2.266 178.499 176.300 -0.111 0.000 0.976 293 D CA 0.700 54.635 54.000 -0.110 0.000 0.853 293 D CB -0.395 40.357 40.800 -0.081 0.000 0.939 293 D HN 0.338 nan 8.370 nan 0.000 0.481 294 V N 0.918 120.766 119.914 -0.109 0.000 2.282 294 V HA -0.309 3.811 4.120 -0.001 0.000 0.249 294 V C 2.377 178.398 176.094 -0.122 0.000 1.057 294 V CA 1.805 64.048 62.300 -0.094 0.000 1.032 294 V CB -0.430 31.337 31.823 -0.093 0.000 0.645 294 V HN 0.131 nan 8.190 nan 0.000 0.447 295 Q N -0.577 119.112 119.800 -0.185 0.000 2.123 295 Q HA -0.055 4.284 4.340 -0.001 0.000 0.199 295 Q C 2.359 178.215 176.000 -0.239 0.000 0.966 295 Q CA 1.190 56.826 55.803 -0.278 0.000 0.845 295 Q CB -0.351 28.123 28.738 -0.440 0.000 0.907 295 Q HN 0.541 nan 8.270 nan 0.000 0.439 296 R N -0.502 119.880 120.500 -0.196 0.000 2.096 296 R HA -0.067 4.272 4.340 -0.001 0.000 0.235 296 R C 2.199 178.434 176.300 -0.109 0.000 1.127 296 R CA 1.348 57.359 56.100 -0.148 0.000 0.968 296 R CB -0.620 29.607 30.300 -0.123 0.000 0.861 296 R HN 0.379 nan 8.270 nan 0.000 0.440 297 G N 1.246 109.989 108.800 -0.095 0.000 2.394 297 G HA2 -0.176 3.783 3.960 -0.001 0.000 0.215 297 G HA3 -0.176 3.783 3.960 -0.001 0.000 0.215 297 G C 1.526 176.398 174.900 -0.047 0.000 1.165 297 G CA 0.144 45.207 45.100 -0.062 0.000 0.784 297 G HN 0.113 nan 8.290 nan 0.000 0.535 298 L N -0.044 121.142 121.223 -0.061 0.000 2.083 298 L HA -0.009 4.331 4.340 -0.001 0.000 0.209 298 L C 2.836 179.698 176.870 -0.012 0.000 1.083 298 L CA 0.499 55.327 54.840 -0.020 0.000 0.752 298 L CB -0.327 41.591 42.059 -0.234 0.000 0.899 298 L HN 0.187 nan 8.230 nan 0.000 0.433 299 L N -0.511 120.656 121.223 -0.094 0.000 2.141 299 L HA -0.196 4.143 4.340 -0.001 0.000 0.209 299 L C 2.561 179.406 176.870 -0.042 0.000 1.094 299 L CA 1.253 56.049 54.840 -0.072 0.000 0.763 299 L CB -0.334 41.666 42.059 -0.098 0.000 0.908 299 L HN 0.218 nan 8.230 nan 0.000 0.437 300 K N -0.203 120.164 120.400 -0.055 0.000 2.103 300 K HA -0.034 4.285 4.320 -0.001 0.000 0.204 300 K C 2.214 178.754 176.600 -0.101 0.000 1.052 300 K CA 1.145 57.394 56.287 -0.065 0.000 0.945 300 K CB -0.132 32.329 32.500 -0.065 0.000 0.722 300 K HN 0.241 nan 8.250 nan 0.000 0.443 301 A N 0.312 123.050 122.820 -0.136 0.000 1.929 301 A HA -0.032 4.287 4.320 -0.001 0.000 0.216 301 A C 1.462 178.715 177.584 -0.552 0.000 1.176 301 A CA 1.138 52.964 52.037 -0.351 0.000 0.628 301 A CB -0.213 18.534 19.000 -0.421 0.000 0.816 301 A HN 0.229 nan 8.150 nan 0.000 0.444 302 F N -1.377 118.536 119.950 -0.062 0.000 2.728 302 F HA 0.304 4.831 4.527 -0.001 0.000 0.314 302 F C 0.514 176.282 175.800 -0.052 0.000 1.094 302 F CA -0.347 57.627 58.000 -0.043 0.000 1.217 302 F CB 0.442 39.419 39.000 -0.038 0.000 1.056 302 F HN 0.113 nan 8.300 nan 0.000 0.577 303 D N 0.000 120.442 120.400 0.070 0.000 6.856 303 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 303 D CA 0.000 54.019 54.000 0.032 0.000 0.868 303 D CB 0.000 40.811 40.800 0.018 0.000 0.688 303 D HN 0.000 nan 8.370 nan 0.000 0.683