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 2zki_1_E DATA FIRST_RESID 1 DATA SEQUENCE MScKPNILVL FYGYGSIVEL AKEIGKGAEE AGAEVKIRRV RETLPPEFQS DATA SEQUENCE RIPFDKVKDI PEVTLDDMRW ADGFAIGSPT RYGNMAGGLK TFLDTTAILW DATA SEQUENCE KDNVLYGKPV TFFTEASTVH GGHETTILTM STYAYHFGMI IVPIGYGIPE DATA SEQUENCE LFQTTTGGGP YGATHLGSKE ELDEMERKIA RFQGKRITEV AKAIKc 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.294 176.300 -0.010 0.000 1.140 1 M CA 0.000 55.296 55.300 -0.007 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.006 0.000 1.302 2 S N 0.822 116.515 115.700 -0.012 0.000 2.543 2 S HA 0.617 5.070 4.470 -0.027 0.000 0.271 2 S C -0.679 173.908 174.600 -0.022 0.000 1.148 2 S CA -0.774 57.416 58.200 -0.017 0.000 0.914 2 S CB 1.764 64.954 63.200 -0.016 0.000 1.096 2 S HN 0.695 nan 8.310 nan 0.000 0.471 3 c N 1.970 120.553 118.600 -0.028 0.000 2.401 3 c HA 0.781 5.335 4.570 -0.027 0.000 0.365 3 c C -0.043 174.018 174.090 -0.048 0.000 1.250 3 c CA -0.875 55.432 56.329 -0.038 0.000 2.131 3 c CB -0.279 42.206 42.510 -0.042 0.000 2.445 3 c HN 0.922 nan 8.230 nan 0.000 0.550 4 K N 4.344 124.710 120.400 -0.058 0.000 2.367 4 K HA 0.525 4.829 4.320 -0.027 0.000 0.263 4 K C -2.334 174.197 176.600 -0.115 0.000 1.000 4 K CA -1.230 55.016 56.287 -0.068 0.000 0.891 4 K CB 1.118 33.590 32.500 -0.046 0.000 1.117 4 K HN 0.667 nan 8.250 nan 0.000 0.443 5 P HA 0.157 nan 4.420 nan 0.000 0.278 5 P C -1.172 175.957 177.300 -0.284 0.000 1.238 5 P CA -0.550 62.429 63.100 -0.201 0.000 0.794 5 P CB 0.729 32.330 31.700 -0.166 0.000 0.955 6 N N 1.940 120.347 118.700 -0.489 0.000 2.426 6 N HA 0.381 5.105 4.740 -0.027 0.000 0.275 6 N C -0.303 174.828 175.510 -0.632 0.000 1.019 6 N CA -0.204 52.346 53.050 -0.833 0.000 0.941 6 N CB 0.593 37.997 38.487 -1.804 0.000 1.123 6 N HN 0.362 nan 8.380 nan 0.000 0.486 7 I N 2.282 122.675 120.570 -0.295 0.000 2.418 7 I HA 0.229 4.383 4.170 -0.027 0.000 0.287 7 I C -0.649 175.551 176.117 0.138 0.000 1.008 7 I CA -0.924 60.297 61.300 -0.131 0.000 1.104 7 I CB 1.797 39.746 38.000 -0.086 0.000 1.264 7 I HN 0.160 nan 8.210 nan 0.000 0.438 8 L N 8.423 129.683 121.223 0.062 0.000 2.265 8 L HA 0.435 4.759 4.340 -0.027 0.000 0.288 8 L C -0.530 176.440 176.870 0.167 0.000 1.058 8 L CA -0.179 54.774 54.840 0.189 0.000 0.809 8 L CB 1.362 43.549 42.059 0.213 0.000 1.179 8 L HN 0.306 nan 8.230 nan 0.000 0.429 9 V N 6.831 126.850 119.914 0.175 0.000 2.304 9 V HA 0.299 4.403 4.120 -0.027 0.000 0.269 9 V C -0.181 176.094 176.094 0.301 0.000 1.036 9 V CA -0.476 61.961 62.300 0.229 0.000 0.840 9 V CB 0.891 32.808 31.823 0.156 0.000 1.036 9 V HN 0.596 nan 8.190 nan 0.000 0.466 10 L N 7.677 129.088 121.223 0.314 0.000 2.307 10 L HA 0.851 5.175 4.340 -0.027 0.000 0.284 10 L C -0.721 176.302 176.870 0.255 0.000 1.023 10 L CA -0.104 54.849 54.840 0.189 0.000 0.810 10 L CB 1.158 43.289 42.059 0.120 0.000 1.231 10 L HN 0.567 nan 8.230 nan 0.000 0.423 11 F N 3.662 123.604 119.950 -0.013 0.000 2.654 11 F HA 0.515 5.025 4.527 -0.028 0.000 0.308 11 F C -1.868 173.883 175.800 -0.082 0.000 1.108 11 F CA -1.243 56.723 58.000 -0.058 0.000 0.957 11 F CB 0.834 39.844 39.000 0.017 0.000 1.309 11 F HN 0.528 nan 8.300 nan 0.000 0.446 12 Y N 1.896 122.138 120.300 -0.096 0.000 2.387 12 Y HA 0.790 5.326 4.550 -0.025 0.000 0.330 12 Y C 0.107 175.981 175.900 -0.042 0.000 1.133 12 Y CA 0.251 58.234 58.100 -0.195 0.000 1.152 12 Y CB 1.571 39.939 38.460 -0.152 0.000 1.215 12 Y HN 1.347 nan 8.280 nan 0.000 0.466 13 G N 3.198 111.332 108.800 -1.109 0.000 2.355 13 G HA2 -0.090 3.854 3.960 -0.027 0.000 0.619 13 G HA3 -0.090 3.854 3.960 -0.027 0.000 0.619 13 G C -1.518 172.860 174.900 -0.869 0.000 1.337 13 G CA -0.344 44.233 45.100 -0.872 0.000 0.993 13 G HN 0.622 nan 8.290 nan 0.000 0.599 14 Y N -0.356 119.861 120.300 -0.138 0.000 2.729 14 Y HA 0.465 4.999 4.550 -0.026 0.000 0.266 14 Y C 1.778 177.624 175.900 -0.090 0.000 1.064 14 Y CA 0.454 58.486 58.100 -0.114 0.000 1.251 14 Y CB 0.624 38.952 38.460 -0.220 0.000 1.379 14 Y HN 0.920 nan 8.280 nan 0.000 0.569 15 G N 0.307 109.121 108.800 0.024 0.000 3.365 15 G HA2 0.129 4.073 3.960 -0.027 0.000 0.185 15 G HA3 0.129 4.073 3.960 -0.027 0.000 0.185 15 G C 1.342 176.192 174.900 -0.084 0.000 1.565 15 G CA 0.361 45.452 45.100 -0.015 0.000 0.984 15 G HN 0.144 nan 8.290 nan 0.000 0.604 16 S N -0.327 115.302 115.700 -0.119 0.000 2.447 16 S HA -0.077 4.377 4.470 -0.027 0.000 0.233 16 S C 2.322 176.819 174.600 -0.171 0.000 1.006 16 S CA 1.096 59.159 58.200 -0.230 0.000 0.957 16 S CB -0.214 62.702 63.200 -0.473 0.000 0.773 16 S HN 0.305 nan 8.310 nan 0.000 0.507 17 I N 2.086 122.591 120.570 -0.109 0.000 2.335 17 I HA -0.143 4.011 4.170 -0.027 0.000 0.251 17 I C 2.110 178.025 176.117 -0.337 0.000 1.129 17 I CA 0.928 62.169 61.300 -0.098 0.000 1.402 17 I CB -0.229 37.746 38.000 -0.041 0.000 1.069 17 I HN 0.192 nan 8.210 nan 0.000 0.424 18 V N 0.103 119.768 119.914 -0.415 0.000 2.307 18 V HA -0.217 3.887 4.120 -0.027 0.000 0.245 18 V C 2.538 178.408 176.094 -0.373 0.000 1.045 18 V CA 1.882 63.835 62.300 -0.579 0.000 1.024 18 V CB -0.880 30.785 31.823 -0.263 0.000 0.651 18 V HN 0.417 nan 8.190 nan 0.000 0.449 19 E N 0.246 120.301 120.200 -0.242 0.000 2.077 19 E HA -0.185 4.149 4.350 -0.027 0.000 0.193 19 E C 2.221 178.706 176.600 -0.191 0.000 0.989 19 E CA 1.309 57.598 56.400 -0.185 0.000 0.800 19 E CB -0.194 29.407 29.700 -0.164 0.000 0.746 19 E HN 0.542 nan 8.360 nan 0.000 0.452 20 L N 0.093 121.199 121.223 -0.195 0.000 2.083 20 L HA -0.181 4.143 4.340 -0.027 0.000 0.209 20 L C 2.553 179.204 176.870 -0.364 0.000 1.083 20 L CA 1.132 55.848 54.840 -0.207 0.000 0.752 20 L CB -0.377 41.632 42.059 -0.084 0.000 0.899 20 L HN 0.084 nan 8.230 nan 0.000 0.433 21 A N -0.192 122.402 122.820 -0.377 0.000 1.930 21 A HA -0.194 4.110 4.320 -0.027 0.000 0.217 21 A C 2.307 179.740 177.584 -0.252 0.000 1.175 21 A CA 1.451 53.258 52.037 -0.383 0.000 0.627 21 A CB -0.266 18.451 19.000 -0.473 0.000 0.815 21 A HN 0.297 nan 8.150 nan 0.000 0.443 22 K N -0.456 119.815 120.400 -0.214 0.000 2.097 22 K HA -0.101 4.203 4.320 -0.027 0.000 0.205 22 K C 1.859 178.386 176.600 -0.122 0.000 1.050 22 K CA 1.259 57.468 56.287 -0.130 0.000 0.938 22 K CB -0.078 32.358 32.500 -0.108 0.000 0.718 22 K HN 0.383 nan 8.250 nan 0.000 0.442 23 E N 0.801 120.912 120.200 -0.148 0.000 2.152 23 E HA -0.107 4.227 4.350 -0.027 0.000 0.192 23 E C 2.039 178.557 176.600 -0.136 0.000 0.983 23 E CA 0.830 57.157 56.400 -0.121 0.000 0.818 23 E CB -0.061 29.573 29.700 -0.110 0.000 0.758 23 E HN 0.338 nan 8.360 nan 0.000 0.467 24 I N 0.671 121.112 120.570 -0.215 0.000 2.202 24 I HA -0.166 3.988 4.170 -0.027 0.000 0.242 24 I C 2.508 178.543 176.117 -0.138 0.000 1.091 24 I CA 1.277 62.443 61.300 -0.223 0.000 1.368 24 I CB -0.512 37.250 38.000 -0.397 0.000 1.058 24 I HN 0.103 nan 8.210 nan 0.000 0.410 25 G N 0.597 109.328 108.800 -0.115 0.000 2.440 25 G HA2 -0.306 3.638 3.960 -0.027 0.000 0.218 25 G HA3 -0.306 3.638 3.960 -0.027 0.000 0.218 25 G C 1.712 176.586 174.900 -0.043 0.000 1.154 25 G CA 0.891 45.957 45.100 -0.057 0.000 0.767 25 G HN 0.289 nan 8.290 nan 0.000 0.552 26 K N 0.177 120.547 120.400 -0.049 0.000 2.057 26 K HA -0.023 4.281 4.320 -0.027 0.000 0.207 26 K C 2.666 179.249 176.600 -0.029 0.000 1.049 26 K CA 1.287 57.554 56.287 -0.034 0.000 0.931 26 K CB -0.542 31.937 32.500 -0.035 0.000 0.714 26 K HN 0.240 nan 8.250 nan 0.000 0.440 27 G N 0.244 109.021 108.800 -0.038 0.000 2.422 27 G HA2 -0.253 3.691 3.960 -0.027 0.000 0.218 27 G HA3 -0.253 3.691 3.960 -0.027 0.000 0.218 27 G C 1.516 176.396 174.900 -0.033 0.000 1.146 27 G CA 0.892 45.976 45.100 -0.027 0.000 0.769 27 G HN 0.425 nan 8.290 nan 0.000 0.547 28 A N 0.572 123.363 122.820 -0.047 0.000 1.968 28 A HA 0.080 4.384 4.320 -0.027 0.000 0.217 28 A C 2.135 179.701 177.584 -0.030 0.000 1.169 28 A CA 1.711 53.720 52.037 -0.047 0.000 0.638 28 A CB -0.256 18.712 19.000 -0.052 0.000 0.812 28 A HN 0.446 nan 8.150 nan 0.000 0.446 29 E N -0.224 119.965 120.200 -0.019 0.000 2.072 29 E HA -0.175 4.159 4.350 -0.027 0.000 0.191 29 E C 1.882 178.477 176.600 -0.008 0.000 0.985 29 E CA 1.193 57.587 56.400 -0.009 0.000 0.801 29 E CB -0.144 29.554 29.700 -0.003 0.000 0.750 29 E HN 0.717 nan 8.360 nan 0.000 0.452 30 E N 0.304 120.499 120.200 -0.008 0.000 2.204 30 E HA -0.142 4.192 4.350 -0.027 0.000 0.195 30 E C 1.733 178.331 176.600 -0.002 0.000 0.990 30 E CA 0.793 57.191 56.400 -0.002 0.000 0.821 30 E CB 0.004 29.706 29.700 0.003 0.000 0.750 30 E HN 0.175 nan 8.360 nan 0.000 0.477 31 A N 0.429 123.243 122.820 -0.010 0.000 2.208 31 A HA 0.272 4.576 4.320 -0.027 0.000 0.209 31 A C 1.261 178.833 177.584 -0.020 0.000 1.161 31 A CA 0.696 52.725 52.037 -0.014 0.000 0.782 31 A CB -0.028 18.956 19.000 -0.027 0.000 0.816 31 A HN 0.249 nan 8.150 nan 0.000 0.477 32 G N -1.448 107.342 108.800 -0.018 0.000 2.756 32 G HA2 0.366 4.310 3.960 -0.027 0.000 0.272 32 G HA3 0.366 4.310 3.960 -0.027 0.000 0.272 32 G C -0.193 174.690 174.900 -0.028 0.000 1.128 32 G CA 0.061 45.150 45.100 -0.018 0.000 1.145 32 G HN 1.662 nan 8.290 nan 0.000 0.545 33 A N 0.733 123.538 122.820 -0.024 0.000 2.515 33 A HA 0.828 5.132 4.320 -0.027 0.000 0.298 33 A C -0.186 177.400 177.584 0.003 0.000 1.059 33 A CA -0.725 51.292 52.037 -0.033 0.000 0.698 33 A CB 1.379 20.348 19.000 -0.053 0.000 1.289 33 A HN 0.296 nan 8.150 nan 0.000 0.404 34 E N 1.215 121.424 120.200 0.015 0.000 2.129 34 E HA 0.366 4.700 4.350 -0.027 0.000 0.283 34 E C -0.693 176.039 176.600 0.220 0.000 1.080 34 E CA 0.093 56.564 56.400 0.120 0.000 0.867 34 E CB 1.160 30.967 29.700 0.179 0.000 1.056 34 E HN 0.337 nan 8.360 nan 0.000 0.404 35 V N 4.136 124.164 119.914 0.189 0.000 2.483 35 V HA 0.348 4.452 4.120 -0.027 0.000 0.295 35 V C 0.158 176.345 176.094 0.155 0.000 1.035 35 V CA -0.714 61.697 62.300 0.186 0.000 0.896 35 V CB 1.684 33.553 31.823 0.076 0.000 0.986 35 V HN 0.444 nan 8.190 nan 0.000 0.447 36 K N 5.048 125.531 120.400 0.138 0.000 2.502 36 K HA 0.608 4.912 4.320 -0.027 0.000 0.254 36 K C -1.271 175.339 176.600 0.017 0.000 0.947 36 K CA -0.443 55.816 56.287 -0.046 0.000 0.834 36 K CB 2.149 34.427 32.500 -0.369 0.000 1.112 36 K HN 0.541 nan 8.250 nan 0.000 0.427 37 I N 4.343 124.930 120.570 0.028 0.000 2.304 37 I HA 0.343 4.497 4.170 -0.027 0.000 0.291 37 I C 0.051 176.209 176.117 0.069 0.000 1.018 37 I CA -0.663 60.697 61.300 0.099 0.000 1.260 37 I CB 0.529 38.606 38.000 0.128 0.000 1.390 37 I HN 0.309 nan 8.210 nan 0.000 0.475 38 R N 5.837 126.359 120.500 0.036 0.000 2.837 38 R HA 0.647 4.971 4.340 -0.027 0.000 0.271 38 R C -0.655 175.435 176.300 -0.350 0.000 0.993 38 R CA -0.976 55.051 56.100 -0.121 0.000 0.931 38 R CB 2.479 32.693 30.300 -0.145 0.000 1.206 38 R HN 0.706 nan 8.270 nan 0.000 0.474 39 R N -1.040 119.156 120.500 -0.508 0.000 2.902 39 R HA 0.720 5.044 4.340 -0.027 0.000 0.258 39 R C -0.080 175.915 176.300 -0.508 0.000 1.071 39 R CA -0.937 54.684 56.100 -0.798 0.000 1.024 39 R CB 0.988 30.707 30.300 -0.968 0.000 1.184 39 R HN 0.343 nan 8.270 nan 0.000 0.492 40 V N -1.081 118.565 119.914 -0.447 0.000 2.837 40 V HA 0.564 4.668 4.120 -0.027 0.000 0.310 40 V C -0.052 175.980 176.094 -0.104 0.000 1.059 40 V CA -1.323 60.807 62.300 -0.284 0.000 1.004 40 V CB 1.145 32.861 31.823 -0.178 0.000 1.045 40 V HN 0.924 nan 8.190 nan 0.000 0.465 41 R N 0.861 121.346 120.500 -0.025 0.000 2.590 41 R HA 0.384 4.708 4.340 -0.027 0.000 0.274 41 R C -0.067 176.337 176.300 0.173 0.000 1.061 41 R CA -0.087 56.053 56.100 0.066 0.000 1.081 41 R CB 0.043 30.377 30.300 0.057 0.000 0.984 41 R HN 0.848 nan 8.270 nan 0.000 0.448 42 E N 0.901 121.255 120.200 0.256 0.000 2.384 42 E HA 0.018 4.352 4.350 -0.027 0.000 0.266 42 E C -0.202 176.544 176.600 0.242 0.000 1.012 42 E CA 0.479 57.103 56.400 0.374 0.000 0.901 42 E CB 1.220 31.231 29.700 0.519 0.000 0.967 42 E HN 0.711 nan 8.360 nan 0.000 0.435 43 T N 3.487 118.174 114.554 0.222 0.000 2.955 43 T HA 0.262 4.596 4.350 -0.027 0.000 0.251 43 T C 0.528 175.291 174.700 0.104 0.000 1.002 43 T CA -0.253 61.917 62.100 0.117 0.000 0.970 43 T CB 0.016 68.911 68.868 0.044 0.000 1.091 43 T HN 0.371 nan 8.240 nan 0.000 0.495 44 L N 2.742 124.050 121.223 0.143 0.000 2.482 44 L HA 0.277 4.601 4.340 -0.027 0.000 0.273 44 L C -2.092 174.885 176.870 0.177 0.000 1.228 44 L CA -1.827 53.093 54.840 0.134 0.000 0.827 44 L CB -0.123 42.041 42.059 0.175 0.000 1.099 44 L HN 0.064 nan 8.230 nan 0.000 0.494 45 P HA 0.054 nan 4.420 nan 0.000 0.269 45 P C -2.105 175.342 177.300 0.246 0.000 1.209 45 P CA -1.007 62.237 63.100 0.240 0.000 0.776 45 P CB 0.102 32.001 31.700 0.332 0.000 0.876 46 P HA -0.213 nan 4.420 nan 0.000 0.217 46 P C 1.272 178.611 177.300 0.065 0.000 1.148 46 P CA 1.395 64.556 63.100 0.102 0.000 0.828 46 P CB -0.233 31.497 31.700 0.050 0.000 0.783 47 E N -0.811 119.387 120.200 -0.003 0.000 2.338 47 E HA -0.131 4.203 4.350 -0.027 0.000 0.197 47 E C 1.163 177.586 176.600 -0.296 0.000 1.007 47 E CA 1.096 57.387 56.400 -0.182 0.000 0.849 47 E CB -1.031 28.483 29.700 -0.312 0.000 0.774 47 E HN 0.320 nan 8.360 nan 0.000 0.506 48 F N 1.221 121.201 119.950 0.050 0.000 2.749 48 F HA 0.196 4.708 4.527 -0.024 0.000 0.300 48 F C 1.654 177.486 175.800 0.052 0.000 1.103 48 F CA 0.059 58.089 58.000 0.050 0.000 1.342 48 F CB 0.300 39.335 39.000 0.059 0.000 1.098 48 F HN -0.107 nan 8.300 nan 0.000 0.586 49 Q N -0.524 119.398 119.800 0.203 0.000 2.225 49 Q HA 0.053 4.377 4.340 -0.027 0.000 0.222 49 Q C 1.777 177.838 176.000 0.103 0.000 0.887 49 Q CA -0.059 55.848 55.803 0.174 0.000 0.958 49 Q CB 0.304 29.225 28.738 0.304 0.000 1.058 49 Q HN 0.212 nan 8.270 nan 0.000 0.459 50 S N 0.849 116.578 115.700 0.049 0.000 2.325 50 S HA -0.055 4.399 4.470 -0.027 0.000 0.214 50 S C 1.660 176.251 174.600 -0.014 0.000 1.031 50 S CA 0.966 59.175 58.200 0.016 0.000 0.972 50 S CB 0.247 63.441 63.200 -0.010 0.000 0.908 50 S HN 0.275 nan 8.310 nan 0.000 0.453 51 R N 0.713 121.196 120.500 -0.029 0.000 2.276 51 R HA 0.308 4.632 4.340 -0.027 0.000 0.203 51 R C 0.223 176.442 176.300 -0.136 0.000 1.017 51 R CA 0.090 56.157 56.100 -0.055 0.000 1.010 51 R CB -0.356 29.928 30.300 -0.025 0.000 0.900 51 R HN 0.428 nan 8.270 nan 0.000 0.469 52 I N 3.502 123.931 120.570 -0.235 0.000 2.662 52 I HA 0.005 4.159 4.170 -0.027 0.000 0.285 52 I C -1.873 173.874 176.117 -0.616 0.000 1.161 52 I CA -1.351 59.612 61.300 -0.562 0.000 1.415 52 I CB 0.566 38.020 38.000 -0.910 0.000 1.385 52 I HN -0.110 nan 8.210 nan 0.000 0.552 53 P HA 0.217 nan 4.420 nan 0.000 0.273 53 P C -0.009 177.059 177.300 -0.386 0.000 1.531 53 P CA -0.314 62.593 63.100 -0.322 0.000 1.027 53 P CB 0.283 31.894 31.700 -0.148 0.000 1.387 54 F N 1.655 121.493 119.950 -0.188 0.000 2.502 54 F HA -0.115 4.396 4.527 -0.027 0.000 0.298 54 F C 1.769 177.574 175.800 0.009 0.000 1.111 54 F CA 1.214 59.162 58.000 -0.088 0.000 1.445 54 F CB -0.712 38.241 39.000 -0.078 0.000 1.081 54 F HN 0.253 nan 8.300 nan 0.000 0.558 55 D N -0.345 120.140 120.400 0.140 0.000 2.178 55 D HA -0.160 4.464 4.640 -0.027 0.000 0.202 55 D C 1.741 178.090 176.300 0.081 0.000 0.974 55 D CA 0.954 55.011 54.000 0.095 0.000 0.841 55 D CB -0.458 40.376 40.800 0.057 0.000 0.953 55 D HN -0.008 nan 8.370 nan 0.000 0.478 56 K N 0.354 120.800 120.400 0.077 0.000 2.283 56 K HA -0.006 4.298 4.320 -0.027 0.000 0.202 56 K C 1.517 178.181 176.600 0.106 0.000 1.048 56 K CA 0.885 57.216 56.287 0.074 0.000 0.948 56 K CB 0.265 32.802 32.500 0.062 0.000 0.742 56 K HN 0.433 nan 8.250 nan 0.000 0.458 57 V N -1.291 118.717 119.914 0.157 0.000 3.085 57 V HA 0.146 4.250 4.120 -0.027 0.000 0.345 57 V C 1.472 177.640 176.094 0.124 0.000 1.397 57 V CA -0.290 62.108 62.300 0.162 0.000 1.165 57 V CB 0.008 31.953 31.823 0.203 0.000 1.153 57 V HN 0.112 nan 8.190 nan 0.000 0.495 58 K N -0.131 120.329 120.400 0.101 0.000 2.211 58 K HA -0.051 4.253 4.320 -0.027 0.000 0.203 58 K C 1.105 177.732 176.600 0.045 0.000 1.050 58 K CA 1.719 58.048 56.287 0.070 0.000 0.945 58 K CB -0.203 32.332 32.500 0.058 0.000 0.732 58 K HN 0.405 nan 8.250 nan 0.000 0.451 59 D N 0.924 121.351 120.400 0.046 0.000 2.317 59 D HA 0.010 4.634 4.640 -0.027 0.000 0.211 59 D C 0.278 176.597 176.300 0.031 0.000 0.966 59 D CA 0.548 54.567 54.000 0.031 0.000 0.876 59 D CB 0.242 41.059 40.800 0.029 0.000 0.927 59 D HN 0.215 nan 8.370 nan 0.000 0.519 60 I N 3.020 123.619 120.570 0.048 0.000 2.307 60 I HA 0.243 4.397 4.170 -0.027 0.000 0.289 60 I C -2.351 173.757 176.117 -0.014 0.000 1.021 60 I CA -2.537 58.787 61.300 0.040 0.000 1.224 60 I CB 0.761 38.832 38.000 0.119 0.000 1.376 60 I HN -0.355 nan 8.210 nan 0.000 0.470 61 P HA 0.169 nan 4.420 nan 0.000 0.274 61 P C -0.231 177.005 177.300 -0.107 0.000 1.231 61 P CA -0.462 62.601 63.100 -0.062 0.000 0.790 61 P CB 0.576 32.237 31.700 -0.065 0.000 0.951 62 E N 0.976 121.112 120.200 -0.106 0.000 2.398 62 E HA 0.191 4.525 4.350 -0.027 0.000 0.263 62 E C -0.392 176.109 176.600 -0.166 0.000 1.046 62 E CA -0.858 55.452 56.400 -0.151 0.000 0.908 62 E CB 0.542 30.178 29.700 -0.107 0.000 0.963 62 E HN 0.096 nan 8.360 nan 0.000 0.431 63 V N 2.647 122.411 119.914 -0.251 0.000 2.811 63 V HA 0.162 4.266 4.120 -0.027 0.000 0.302 63 V C 0.058 176.062 176.094 -0.151 0.000 1.063 63 V CA 0.394 62.540 62.300 -0.256 0.000 1.088 63 V CB 1.273 32.817 31.823 -0.465 0.000 0.982 63 V HN 0.969 nan 8.190 nan 0.000 0.485 64 T N 3.849 118.380 114.554 -0.038 0.000 2.950 64 T HA 0.475 4.809 4.350 -0.027 0.000 0.288 64 T C 0.978 175.810 174.700 0.220 0.000 1.035 64 T CA -0.739 61.408 62.100 0.079 0.000 1.028 64 T CB 1.427 70.322 68.868 0.045 0.000 1.109 64 T HN 0.420 nan 8.240 nan 0.000 0.514 65 L N 0.183 121.566 121.223 0.267 0.000 2.131 65 L HA -0.008 4.316 4.340 -0.027 0.000 0.210 65 L C 2.371 179.383 176.870 0.237 0.000 1.092 65 L CA 1.310 56.321 54.840 0.285 0.000 0.759 65 L CB -0.433 41.738 42.059 0.187 0.000 0.903 65 L HN 0.767 nan 8.230 nan 0.000 0.435 66 D N -0.156 120.352 120.400 0.181 0.000 2.269 66 D HA -0.172 4.452 4.640 -0.027 0.000 0.208 66 D C 1.619 178.051 176.300 0.220 0.000 0.963 66 D CA 0.735 54.840 54.000 0.175 0.000 0.864 66 D CB 0.054 40.926 40.800 0.120 0.000 0.936 66 D HN 0.201 nan 8.370 nan 0.000 0.505 67 D N -0.473 120.046 120.400 0.199 0.000 2.263 67 D HA -0.122 4.502 4.640 -0.027 0.000 0.208 67 D C 1.863 178.409 176.300 0.410 0.000 0.971 67 D CA 0.550 54.687 54.000 0.227 0.000 0.867 67 D CB -0.000 40.861 40.800 0.102 0.000 0.929 67 D HN 0.345 nan 8.370 nan 0.000 0.492 68 M N -0.168 119.690 119.600 0.430 0.000 2.288 68 M HA 0.012 4.476 4.480 -0.027 0.000 0.266 68 M C 1.967 178.559 176.300 0.487 0.000 1.072 68 M CA 0.869 56.506 55.300 0.562 0.000 1.132 68 M CB -0.449 32.399 32.600 0.415 0.000 1.386 68 M HN -0.015 nan 8.290 nan 0.000 0.432 69 R N -1.368 119.341 120.500 0.347 0.000 2.161 69 R HA -0.128 4.196 4.340 -0.027 0.000 0.213 69 R C 2.034 178.476 176.300 0.238 0.000 1.055 69 R CA 0.972 57.231 56.100 0.265 0.000 0.996 69 R CB -0.298 30.127 30.300 0.208 0.000 0.901 69 R HN 0.451 nan 8.270 nan 0.000 0.456 70 W N 2.046 123.392 121.300 0.077 0.000 2.388 70 W HA 0.041 4.684 4.660 -0.028 0.000 0.294 70 W C 0.410 176.906 176.519 -0.039 0.000 1.212 70 W CA 0.847 58.204 57.345 0.021 0.000 1.271 70 W CB -0.004 29.465 29.460 0.016 0.000 1.126 70 W HN -0.071 nan 8.180 nan 0.000 0.535 71 A N 1.447 124.250 122.820 -0.030 0.000 2.440 71 A HA 0.091 4.395 4.320 -0.027 0.000 0.251 71 A C 0.749 178.036 177.584 -0.495 0.000 1.089 71 A CA 0.431 52.169 52.037 -0.499 0.000 0.779 71 A CB 0.195 18.785 19.000 -0.685 0.000 1.022 71 A HN 0.379 nan 8.150 nan 0.000 0.492 72 D N 1.347 121.426 120.400 -0.535 0.000 2.355 72 D HA 0.167 4.791 4.640 -0.027 0.000 0.206 72 D C 0.856 176.981 176.300 -0.290 0.000 1.010 72 D CA 1.304 55.111 54.000 -0.323 0.000 0.875 72 D CB 0.577 41.207 40.800 -0.284 0.000 0.966 72 D HN 0.663 nan 8.370 nan 0.000 0.512 73 G N -0.263 108.270 108.800 -0.445 0.000 2.574 73 G HA2 0.556 4.500 3.960 -0.027 0.000 0.299 73 G HA3 0.556 4.500 3.960 -0.027 0.000 0.299 73 G C -1.510 173.071 174.900 -0.531 0.000 1.298 73 G CA -0.538 44.373 45.100 -0.315 0.000 0.952 73 G HN -0.108 nan 8.290 nan 0.000 0.477 74 F N -0.110 119.813 119.950 -0.044 0.000 2.565 74 F HA 0.697 5.211 4.527 -0.023 0.000 0.313 74 F C 0.293 176.060 175.800 -0.056 0.000 1.091 74 F CA -0.793 57.193 58.000 -0.023 0.000 0.915 74 F CB 3.033 42.015 39.000 -0.031 0.000 1.208 74 F HN 0.648 nan 8.300 nan 0.000 0.453 75 A N 4.282 127.233 122.820 0.218 0.000 2.545 75 A HA 0.731 5.035 4.320 -0.027 0.000 0.300 75 A C -0.996 176.810 177.584 0.370 0.000 1.252 75 A CA -0.360 51.815 52.037 0.230 0.000 0.753 75 A CB -0.035 19.077 19.000 0.187 0.000 1.144 75 A HN 0.698 nan 8.150 nan 0.000 0.457 76 I N 2.445 123.121 120.570 0.177 0.000 2.315 76 I HA 0.576 4.730 4.170 -0.027 0.000 0.291 76 I C 0.834 176.854 176.117 -0.161 0.000 1.006 76 I CA -0.105 61.252 61.300 0.095 0.000 1.265 76 I CB 1.855 39.905 38.000 0.083 0.000 1.387 76 I HN 0.633 nan 8.210 nan 0.000 0.475 77 G N 3.251 111.732 108.800 -0.532 0.000 2.680 77 G HA2 0.711 4.655 3.960 -0.027 0.000 0.290 77 G HA3 0.711 4.655 3.960 -0.027 0.000 0.290 77 G C -1.426 173.201 174.900 -0.454 0.000 1.355 77 G CA -0.560 43.799 45.100 -1.236 0.000 0.903 77 G HN 0.546 nan 8.290 nan 0.000 0.474 78 S N 0.223 115.713 115.700 -0.350 0.000 2.606 78 S HA 0.578 5.032 4.470 -0.027 0.000 0.290 78 S C -3.234 171.328 174.600 -0.063 0.000 1.103 78 S CA -0.770 57.384 58.200 -0.076 0.000 0.870 78 S CB 2.244 65.409 63.200 -0.058 0.000 1.077 78 S HN 0.490 nan 8.310 nan 0.000 0.448 79 P HA 0.166 nan 4.420 nan 0.000 0.271 79 P C -0.083 177.172 177.300 -0.076 0.000 1.218 79 P CA 0.073 63.163 63.100 -0.017 0.000 0.780 79 P CB 0.333 32.051 31.700 0.030 0.000 0.901 80 T N 3.419 117.894 114.554 -0.132 0.000 2.902 80 T HA 0.070 4.404 4.350 -0.027 0.000 0.301 80 T C 0.382 174.927 174.700 -0.259 0.000 1.012 80 T CA -0.229 61.764 62.100 -0.179 0.000 1.151 80 T CB -0.487 68.266 68.868 -0.191 0.000 0.946 80 T HN 0.186 nan 8.240 nan 0.000 0.542 81 R N 4.992 125.320 120.500 -0.287 0.000 2.664 81 R HA 0.152 4.476 4.340 -0.027 0.000 0.281 81 R C -0.539 175.529 176.300 -0.387 0.000 1.383 81 R CA -0.454 55.350 56.100 -0.495 0.000 1.563 81 R CB -0.606 29.508 30.300 -0.311 0.000 1.131 81 R HN 0.971 nan 8.270 nan 0.000 0.599 82 Y N -0.154 120.112 120.300 -0.056 0.000 3.305 82 Y HA -0.314 4.218 4.550 -0.029 0.000 0.209 82 Y C 1.297 177.162 175.900 -0.058 0.000 1.354 82 Y CA 0.583 58.652 58.100 -0.051 0.000 1.392 82 Y CB -1.954 36.478 38.460 -0.047 0.000 1.446 82 Y HN 0.819 nan 8.280 nan 0.000 0.553 83 G N -1.022 107.774 108.800 -0.007 0.000 2.195 83 G HA2 -0.295 3.649 3.960 -0.027 0.000 0.246 83 G HA3 -0.295 3.649 3.960 -0.027 0.000 0.246 83 G C 0.003 174.867 174.900 -0.061 0.000 0.984 83 G CA 0.170 45.250 45.100 -0.032 0.000 0.633 83 G HN 0.606 nan 8.290 nan 0.000 0.525 84 N N -0.115 118.546 118.700 -0.066 0.000 2.453 84 N HA 0.670 5.394 4.740 -0.027 0.000 0.290 84 N C 0.786 176.223 175.510 -0.122 0.000 1.250 84 N CA -0.528 52.469 53.050 -0.088 0.000 0.815 84 N CB 1.102 39.552 38.487 -0.062 0.000 1.381 84 N HN 0.441 nan 8.380 nan 0.000 0.510 85 M N 0.322 119.842 119.600 -0.134 0.000 2.167 85 M HA 0.406 4.870 4.480 -0.027 0.000 0.300 85 M C 0.036 176.225 176.300 -0.184 0.000 1.171 85 M CA -0.020 55.189 55.300 -0.153 0.000 1.171 85 M CB 0.247 32.757 32.600 -0.151 0.000 1.396 85 M HN 0.380 nan 8.290 nan 0.000 0.466 86 A N 1.041 123.711 122.820 -0.251 0.000 2.332 86 A HA 0.511 4.815 4.320 -0.027 0.000 0.258 86 A C 1.238 178.593 177.584 -0.382 0.000 1.087 86 A CA -0.102 51.697 52.037 -0.396 0.000 0.802 86 A CB -0.082 18.455 19.000 -0.771 0.000 1.042 86 A HN 1.066 nan 8.150 nan 0.000 0.489 87 G N 0.855 109.451 108.800 -0.341 0.000 2.469 87 G HA2 -0.081 3.863 3.960 -0.027 0.000 0.220 87 G HA3 -0.081 3.863 3.960 -0.027 0.000 0.220 87 G C 1.397 176.154 174.900 -0.238 0.000 1.136 87 G CA 1.476 46.436 45.100 -0.233 0.000 0.759 87 G HN 1.179 nan 8.290 nan 0.000 0.562 88 G N 0.863 109.411 108.800 -0.421 0.000 2.459 88 G HA2 -0.194 3.750 3.960 -0.027 0.000 0.217 88 G HA3 -0.194 3.750 3.960 -0.027 0.000 0.217 88 G C 1.741 176.586 174.900 -0.091 0.000 1.183 88 G CA 1.120 46.082 45.100 -0.230 0.000 0.776 88 G HN 0.443 nan 8.290 nan 0.000 0.552 89 L N 0.428 121.554 121.223 -0.162 0.000 2.093 89 L HA 0.181 4.505 4.340 -0.027 0.000 0.208 89 L C 2.589 179.440 176.870 -0.033 0.000 1.085 89 L CA 2.154 56.969 54.840 -0.042 0.000 0.755 89 L CB -0.421 41.595 42.059 -0.071 0.000 0.904 89 L HN 0.177 nan 8.230 nan 0.000 0.435 90 K N -0.987 119.354 120.400 -0.099 0.000 2.097 90 K HA -0.108 4.196 4.320 -0.027 0.000 0.206 90 K C 1.862 178.435 176.600 -0.047 0.000 1.049 90 K CA 2.008 58.243 56.287 -0.086 0.000 0.933 90 K CB -0.466 31.973 32.500 -0.102 0.000 0.717 90 K HN 0.419 nan 8.250 nan 0.000 0.442 91 T N 0.358 114.900 114.554 -0.022 0.000 2.737 91 T HA -0.120 4.214 4.350 -0.027 0.000 0.265 91 T C 1.466 176.195 174.700 0.048 0.000 1.038 91 T CA 1.374 63.480 62.100 0.010 0.000 1.144 91 T CB -0.522 68.361 68.868 0.025 0.000 0.866 91 T HN 0.277 nan 8.240 nan 0.000 0.434 92 F N 2.048 121.969 119.950 -0.049 0.000 2.126 92 F HA -0.053 4.459 4.527 -0.026 0.000 0.299 92 F C 1.895 177.672 175.800 -0.038 0.000 1.096 92 F CA 1.106 59.084 58.000 -0.037 0.000 1.255 92 F CB -0.600 38.370 39.000 -0.051 0.000 0.997 92 F HN 0.041 nan 8.300 nan 0.000 0.479 93 L N -0.097 121.007 121.223 -0.199 0.000 2.191 93 L HA -0.203 4.121 4.340 -0.027 0.000 0.212 93 L C 1.893 178.703 176.870 -0.099 0.000 1.103 93 L CA 1.268 55.933 54.840 -0.291 0.000 0.769 93 L CB -0.837 41.025 42.059 -0.327 0.000 0.908 93 L HN 0.086 nan 8.230 nan 0.000 0.438 94 D N -0.681 119.675 120.400 -0.074 0.000 2.219 94 D HA -0.140 4.484 4.640 -0.027 0.000 0.205 94 D C 2.259 178.531 176.300 -0.046 0.000 0.970 94 D CA 1.716 55.696 54.000 -0.033 0.000 0.851 94 D CB -0.132 40.646 40.800 -0.036 0.000 0.943 94 D HN 0.374 nan 8.370 nan 0.000 0.488 95 T N -1.782 112.703 114.554 -0.114 0.000 2.995 95 T HA -0.096 4.238 4.350 -0.027 0.000 0.269 95 T C 1.696 176.339 174.700 -0.094 0.000 1.091 95 T CA 1.274 63.316 62.100 -0.098 0.000 1.128 95 T CB -0.690 68.123 68.868 -0.093 0.000 0.891 95 T HN 0.122 nan 8.240 nan 0.000 0.492 96 T N -0.717 113.750 114.554 -0.145 0.000 3.439 96 T HA 0.535 4.869 4.350 -0.027 0.000 0.251 96 T C 1.834 176.689 174.700 0.259 0.000 1.108 96 T CA 0.277 62.379 62.100 0.002 0.000 0.982 96 T CB -0.485 68.335 68.868 -0.080 0.000 1.024 96 T HN 0.452 nan 8.240 nan 0.000 0.573 97 A N 2.314 125.233 122.820 0.166 0.000 1.930 97 A HA 0.078 4.382 4.320 -0.027 0.000 0.217 97 A C 2.226 179.945 177.584 0.225 0.000 1.175 97 A CA 1.339 53.482 52.037 0.176 0.000 0.627 97 A CB -0.720 18.315 19.000 0.058 0.000 0.815 97 A HN 0.842 nan 8.150 nan 0.000 0.443 98 I N -2.553 118.115 120.570 0.164 0.000 2.493 98 I HA -0.139 4.015 4.170 -0.027 0.000 0.254 98 I C 1.934 178.150 176.117 0.166 0.000 1.160 98 I CA 1.111 62.498 61.300 0.144 0.000 1.445 98 I CB -0.434 37.626 38.000 0.101 0.000 1.086 98 I HN 0.163 nan 8.210 nan 0.000 0.433 99 L N -0.738 120.621 121.223 0.226 0.000 2.240 99 L HA -0.047 4.277 4.340 -0.027 0.000 0.211 99 L C 2.428 179.479 176.870 0.302 0.000 1.106 99 L CA 0.945 55.942 54.840 0.262 0.000 0.793 99 L CB -0.534 41.706 42.059 0.301 0.000 0.927 99 L HN 0.445 nan 8.230 nan 0.000 0.446 100 W N 1.664 123.018 121.300 0.091 0.000 2.409 100 W HA -0.142 4.500 4.660 -0.029 0.000 0.299 100 W C 2.386 178.807 176.519 -0.163 0.000 1.203 100 W CA 1.228 58.415 57.345 -0.263 0.000 1.298 100 W CB 0.105 29.231 29.460 -0.558 0.000 1.127 100 W HN -0.120 nan 8.180 nan 0.000 0.528 101 K N -0.340 120.068 120.400 0.014 0.000 2.097 101 K HA -0.173 4.131 4.320 -0.027 0.000 0.206 101 K C 1.167 177.641 176.600 -0.210 0.000 1.049 101 K CA 1.689 57.886 56.287 -0.151 0.000 0.933 101 K CB -0.353 32.177 32.500 0.049 0.000 0.717 101 K HN 0.068 nan 8.250 nan 0.000 0.442 102 D N 0.159 120.499 120.400 -0.100 0.000 2.349 102 D HA -0.002 4.622 4.640 -0.027 0.000 0.215 102 D C -0.342 175.897 176.300 -0.101 0.000 1.016 102 D CA 0.209 54.164 54.000 -0.074 0.000 0.870 102 D CB -0.218 40.585 40.800 0.005 0.000 0.917 102 D HN 0.162 nan 8.370 nan 0.000 0.524 103 N N -0.628 117.975 118.700 -0.162 0.000 2.727 103 N HA -0.200 4.524 4.740 -0.027 0.000 0.249 103 N C 1.109 176.646 175.510 0.044 0.000 1.048 103 N CA 0.318 53.297 53.050 -0.119 0.000 0.714 103 N CB -0.786 37.547 38.487 -0.256 0.000 0.959 103 N HN 0.154 nan 8.380 nan 0.000 0.544 104 V N -3.737 116.239 119.914 0.104 0.000 2.591 104 V HA -0.026 4.078 4.120 -0.027 0.000 0.249 104 V C 1.586 177.803 176.094 0.205 0.000 1.053 104 V CA 1.237 63.622 62.300 0.142 0.000 1.068 104 V CB -0.177 31.732 31.823 0.142 0.000 0.689 104 V HN 0.372 nan 8.190 nan 0.000 0.462 105 L N -1.245 120.135 121.223 0.261 0.000 2.591 105 L HA 0.241 4.565 4.340 -0.027 0.000 0.228 105 L C 1.058 178.070 176.870 0.236 0.000 1.133 105 L CA -0.102 54.895 54.840 0.262 0.000 0.880 105 L CB -0.487 41.703 42.059 0.218 0.000 1.033 105 L HN 0.356 nan 8.230 nan 0.000 0.450 106 Y N 1.377 121.741 120.300 0.107 0.000 2.632 106 Y HA 0.215 4.747 4.550 -0.030 0.000 0.329 106 Y C 1.417 177.349 175.900 0.053 0.000 1.174 106 Y CA 0.938 59.073 58.100 0.059 0.000 1.469 106 Y CB 0.560 39.019 38.460 -0.002 0.000 1.242 106 Y HN 0.245 nan 8.280 nan 0.000 0.540 107 G N 3.875 112.468 108.800 -0.345 0.000 2.179 107 G HA2 -0.264 3.680 3.960 -0.027 0.000 0.260 107 G HA3 -0.264 3.680 3.960 -0.027 0.000 0.260 107 G C 0.115 174.985 174.900 -0.051 0.000 0.977 107 G CA 0.025 45.003 45.100 -0.204 0.000 0.641 107 G HN 0.486 nan 8.290 nan 0.000 0.533 108 K N 1.181 121.596 120.400 0.024 0.000 2.270 108 K HA 0.393 4.697 4.320 -0.027 0.000 0.276 108 K C -2.484 174.165 176.600 0.081 0.000 1.023 108 K CA -1.689 54.659 56.287 0.101 0.000 0.955 108 K CB 1.036 33.699 32.500 0.271 0.000 0.975 108 K HN 0.123 nan 8.250 nan 0.000 0.471 109 P HA 0.149 nan 4.420 nan 0.000 0.275 109 P C -0.765 176.584 177.300 0.082 0.000 1.228 109 P CA -0.432 62.684 63.100 0.027 0.000 0.786 109 P CB 0.879 32.568 31.700 -0.018 0.000 0.927 110 V N 2.218 122.116 119.914 -0.026 0.000 2.808 110 V HA 0.584 4.687 4.120 -0.027 0.000 0.308 110 V C -0.933 174.957 176.094 -0.340 0.000 1.099 110 V CA -0.252 61.961 62.300 -0.146 0.000 0.920 110 V CB 2.289 33.973 31.823 -0.232 0.000 1.014 110 V HN 0.588 nan 8.190 nan 0.000 0.425 111 T N 6.082 120.414 114.554 -0.370 0.000 2.908 111 T HA 0.789 5.123 4.350 -0.027 0.000 0.290 111 T C -1.296 173.166 174.700 -0.396 0.000 1.034 111 T CA -0.234 61.687 62.100 -0.299 0.000 1.010 111 T CB 1.012 69.824 68.868 -0.093 0.000 1.068 111 T HN 0.446 nan 8.240 nan 0.000 0.481 112 F N 3.832 123.886 119.950 0.174 0.000 2.546 112 F HA 0.752 5.266 4.527 -0.022 0.000 0.320 112 F C -0.422 175.539 175.800 0.268 0.000 1.076 112 F CA -1.040 57.061 58.000 0.169 0.000 0.928 112 F CB 1.770 40.822 39.000 0.087 0.000 1.189 112 F HN 0.589 nan 8.300 nan 0.000 0.465 113 F N -0.265 119.827 119.950 0.236 0.000 2.619 113 F HA 0.848 5.360 4.527 -0.025 0.000 0.308 113 F C -0.735 175.133 175.800 0.113 0.000 1.097 113 F CA -0.827 57.259 58.000 0.143 0.000 0.953 113 F CB 1.665 40.715 39.000 0.083 0.000 1.287 113 F HN 0.507 nan 8.300 nan 0.000 0.446 114 T N 0.905 115.551 114.554 0.154 0.000 2.647 114 T HA 0.741 5.075 4.350 -0.027 0.000 0.295 114 T C -2.090 172.658 174.700 0.079 0.000 1.126 114 T CA -0.360 61.751 62.100 0.019 0.000 1.040 114 T CB 1.772 70.611 68.868 -0.049 0.000 1.472 114 T HN 1.085 nan 8.240 nan 0.000 0.500 115 E N -0.226 119.961 120.200 -0.022 0.000 2.380 115 E HA 0.738 5.072 4.350 -0.027 0.000 0.281 115 E C -1.462 175.022 176.600 -0.193 0.000 0.999 115 E CA -1.086 55.294 56.400 -0.034 0.000 0.800 115 E CB 1.285 31.061 29.700 0.127 0.000 1.228 115 E HN 0.804 nan 8.360 nan 0.000 0.436 116 A N 0.909 123.525 122.820 -0.341 0.000 2.498 116 A HA 0.652 4.956 4.320 -0.027 0.000 0.298 116 A C 0.571 178.118 177.584 -0.062 0.000 1.075 116 A CA -0.219 51.639 52.037 -0.299 0.000 0.714 116 A CB 1.589 20.256 19.000 -0.556 0.000 1.299 116 A HN 0.989 nan 8.150 nan 0.000 0.407 117 S N 0.173 115.861 115.700 -0.019 0.000 2.395 117 S HA 0.005 4.459 4.470 -0.027 0.000 0.225 117 S C 1.057 175.678 174.600 0.036 0.000 1.027 117 S CA 1.522 59.735 58.200 0.022 0.000 0.965 117 S CB -0.820 62.392 63.200 0.019 0.000 0.812 117 S HN 1.485 nan 8.310 nan 0.000 0.482 118 T N -1.050 113.533 114.554 0.048 0.000 2.881 118 T HA 0.562 4.896 4.350 -0.027 0.000 0.278 118 T C 1.027 175.779 174.700 0.086 0.000 0.982 118 T CA -0.214 61.912 62.100 0.043 0.000 0.989 118 T CB 1.432 70.322 68.868 0.036 0.000 1.058 118 T HN 0.016 nan 8.240 nan 0.000 0.529 119 V N 0.385 120.254 119.914 -0.076 0.000 2.427 119 V HA -0.065 4.039 4.120 -0.027 0.000 0.248 119 V C 0.837 176.718 176.094 -0.354 0.000 1.051 119 V CA 1.406 63.518 62.300 -0.314 0.000 1.048 119 V CB -0.817 30.705 31.823 -0.502 0.000 0.666 119 V HN 0.926 nan 8.190 nan 0.000 0.456 120 H N -0.888 118.246 119.070 0.107 0.000 2.587 120 H HA 0.437 4.978 4.556 -0.026 0.000 0.245 120 H C 0.961 176.358 175.328 0.114 0.000 1.238 120 H CA 0.364 56.482 56.048 0.116 0.000 0.963 120 H CB 0.357 30.150 29.762 0.051 0.000 1.904 120 H HN 0.382 nan 8.280 nan 0.000 0.584 121 G N -0.016 108.914 108.800 0.215 0.000 4.125 121 G HA2 0.407 4.351 3.960 -0.027 0.000 0.301 121 G HA3 0.407 4.351 3.960 -0.027 0.000 0.301 121 G C 0.913 175.806 174.900 -0.011 0.000 1.273 121 G CA -0.135 45.017 45.100 0.086 0.000 1.095 121 G HN 0.513 nan 8.290 nan 0.000 0.582 122 G N -0.202 108.599 108.800 0.001 0.000 2.145 122 G HA2 -0.195 3.749 3.960 -0.027 0.000 0.145 122 G HA3 -0.195 3.749 3.960 -0.027 0.000 0.145 122 G C 0.624 175.445 174.900 -0.133 0.000 1.017 122 G CA 0.018 45.070 45.100 -0.081 0.000 0.682 122 G HN 0.493 nan 8.290 nan 0.000 0.504 123 H N 0.036 119.100 119.070 -0.010 0.000 2.502 123 H HA 0.071 4.611 4.556 -0.027 0.000 0.283 123 H C 2.138 177.443 175.328 -0.039 0.000 1.015 123 H CA 1.650 57.700 56.048 0.003 0.000 1.298 123 H CB 0.557 30.342 29.762 0.037 0.000 1.411 123 H HN 0.697 nan 8.280 nan 0.000 0.556 124 E N -0.333 119.851 120.200 -0.026 0.000 2.279 124 E HA -0.036 4.298 4.350 -0.027 0.000 0.199 124 E C 2.277 178.656 176.600 -0.370 0.000 0.893 124 E CA 0.785 56.985 56.400 -0.334 0.000 0.978 124 E CB 0.120 29.549 29.700 -0.452 0.000 0.964 124 E HN 0.293 nan 8.360 nan 0.000 0.486 125 T N -0.077 114.343 114.554 -0.223 0.000 2.788 125 T HA -0.156 4.177 4.350 -0.027 0.000 0.268 125 T C 2.064 176.679 174.700 -0.143 0.000 1.044 125 T CA 1.737 63.734 62.100 -0.171 0.000 1.139 125 T CB -0.807 68.001 68.868 -0.101 0.000 0.867 125 T HN -0.025 nan 8.240 nan 0.000 0.454 126 T N 2.202 116.679 114.554 -0.128 0.000 2.746 126 T HA 0.077 4.411 4.350 -0.027 0.000 0.267 126 T C 1.933 176.544 174.700 -0.148 0.000 1.039 126 T CA 1.266 63.291 62.100 -0.126 0.000 1.142 126 T CB -0.470 68.326 68.868 -0.121 0.000 0.866 126 T HN 0.397 nan 8.240 nan 0.000 0.444 127 I N 0.381 120.881 120.570 -0.117 0.000 2.315 127 I HA -0.095 4.059 4.170 -0.027 0.000 0.248 127 I C 2.243 178.262 176.117 -0.163 0.000 1.117 127 I CA 0.722 61.963 61.300 -0.098 0.000 1.404 127 I CB -0.257 37.803 38.000 0.101 0.000 1.071 127 I HN 0.144 nan 8.210 nan 0.000 0.419 128 L N 0.501 121.658 121.223 -0.110 0.000 2.093 128 L HA -0.172 4.152 4.340 -0.027 0.000 0.208 128 L C 2.678 179.498 176.870 -0.084 0.000 1.085 128 L CA 2.313 57.123 54.840 -0.050 0.000 0.755 128 L CB -0.772 41.256 42.059 -0.052 0.000 0.904 128 L HN 0.412 nan 8.230 nan 0.000 0.435 129 T N -4.317 110.163 114.554 -0.123 0.000 2.942 129 T HA -0.133 4.201 4.350 -0.027 0.000 0.265 129 T C 1.880 176.483 174.700 -0.161 0.000 1.062 129 T CA 1.104 63.139 62.100 -0.109 0.000 1.139 129 T CB -0.403 68.407 68.868 -0.096 0.000 0.883 129 T HN 0.282 nan 8.240 nan 0.000 0.468 130 M N 2.323 121.741 119.600 -0.304 0.000 2.279 130 M HA -0.054 4.410 4.480 -0.027 0.000 0.264 130 M C 2.735 178.664 176.300 -0.618 0.000 1.062 130 M CA 1.629 56.630 55.300 -0.499 0.000 1.099 130 M CB -0.458 31.683 32.600 -0.765 0.000 1.394 130 M HN 0.580 nan 8.290 nan 0.000 0.426 131 S N -0.347 115.046 115.700 -0.511 0.000 2.423 131 S HA -0.125 4.329 4.470 -0.027 0.000 0.231 131 S C 1.873 176.644 174.600 0.284 0.000 1.014 131 S CA 1.484 59.596 58.200 -0.147 0.000 0.965 131 S CB -1.156 62.103 63.200 0.099 0.000 0.785 131 S HN 0.609 nan 8.310 nan 0.000 0.495 132 T N -0.906 113.792 114.554 0.239 0.000 2.737 132 T HA -0.283 4.051 4.350 -0.027 0.000 0.269 132 T C 1.569 176.555 174.700 0.477 0.000 1.040 132 T CA 1.451 63.765 62.100 0.358 0.000 1.142 132 T CB -1.247 67.718 68.868 0.161 0.000 0.861 132 T HN 0.533 nan 8.240 nan 0.000 0.456 133 Y N 2.556 122.985 120.300 0.214 0.000 2.151 133 Y HA -0.079 4.454 4.550 -0.029 0.000 0.284 133 Y C 2.767 178.886 175.900 0.365 0.000 1.166 133 Y CA 1.380 59.620 58.100 0.233 0.000 1.163 133 Y CB -0.850 37.660 38.460 0.083 0.000 0.974 133 Y HN 0.324 nan 8.280 nan 0.000 0.511 134 A N -0.843 122.225 122.820 0.413 0.000 1.969 134 A HA -0.178 4.126 4.320 -0.027 0.000 0.218 134 A C 1.916 179.565 177.584 0.108 0.000 1.169 134 A CA 1.571 53.740 52.037 0.220 0.000 0.635 134 A CB -1.293 17.828 19.000 0.203 0.000 0.810 134 A HN 0.673 nan 8.150 nan 0.000 0.445 135 Y N -0.654 119.764 120.300 0.197 0.000 2.181 135 Y HA -0.210 4.354 4.550 0.023 0.000 0.288 135 Y C 2.606 178.562 175.900 0.094 0.000 1.146 135 Y CA 1.886 60.055 58.100 0.114 0.000 1.164 135 Y CB -0.396 38.115 38.460 0.085 0.000 0.982 135 Y HN 0.453 nan 8.280 nan 0.000 0.515 136 H N -2.339 116.890 119.070 0.266 0.000 2.462 136 H HA -0.081 4.447 4.556 -0.047 0.000 0.292 136 H C 1.208 176.654 175.328 0.197 0.000 1.049 136 H CA 1.318 57.486 56.048 0.201 0.000 1.334 136 H CB -0.117 29.697 29.762 0.086 0.000 1.404 136 H HN 0.334 nan 8.280 nan 0.000 0.544 137 F N -0.255 119.774 119.950 0.131 0.000 2.727 137 F HA 0.208 4.716 4.527 -0.031 0.000 0.302 137 F C 1.734 177.557 175.800 0.038 0.000 1.097 137 F CA 0.601 58.650 58.000 0.081 0.000 1.330 137 F CB 0.607 39.509 39.000 -0.164 0.000 1.084 137 F HN 0.166 nan 8.300 nan 0.000 0.578 138 G N 1.043 109.900 108.800 0.095 0.000 2.160 138 G HA2 -0.331 3.613 3.960 -0.027 0.000 0.251 138 G HA3 -0.331 3.613 3.960 -0.027 0.000 0.251 138 G C 0.294 174.970 174.900 -0.373 0.000 1.008 138 G CA -0.064 44.878 45.100 -0.263 0.000 0.724 138 G HN 0.241 nan 8.290 nan 0.000 0.514 139 M N 0.716 120.238 119.600 -0.130 0.000 2.211 139 M HA 0.475 4.939 4.480 -0.027 0.000 0.356 139 M C 1.206 177.424 176.300 -0.138 0.000 1.216 139 M CA -0.481 54.759 55.300 -0.101 0.000 1.134 139 M CB 0.887 33.483 32.600 -0.008 0.000 1.564 139 M HN 0.333 nan 8.290 nan 0.000 0.463 140 I N 1.127 121.625 120.570 -0.120 0.000 2.441 140 I HA 0.415 4.569 4.170 -0.027 0.000 0.287 140 I C -0.709 175.365 176.117 -0.073 0.000 1.049 140 I CA -0.451 60.781 61.300 -0.114 0.000 1.381 140 I CB 0.328 38.272 38.000 -0.093 0.000 1.409 140 I HN 0.536 nan 8.210 nan 0.000 0.523 141 I N 6.554 127.083 120.570 -0.068 0.000 2.365 141 I HA 0.264 4.418 4.170 -0.027 0.000 0.291 141 I C -0.291 175.826 176.117 -0.001 0.000 1.004 141 I CA -0.668 60.635 61.300 0.006 0.000 1.311 141 I CB 1.535 39.590 38.000 0.091 0.000 1.401 141 I HN 0.399 nan 8.210 nan 0.000 0.491 142 V N 8.383 128.286 119.914 -0.018 0.000 2.293 142 V HA 0.330 4.434 4.120 -0.027 0.000 0.275 142 V C -1.970 174.117 176.094 -0.011 0.000 1.021 142 V CA -1.431 60.849 62.300 -0.033 0.000 0.815 142 V CB 0.882 32.662 31.823 -0.072 0.000 1.025 142 V HN 0.612 nan 8.190 nan 0.000 0.448 143 P HA 0.424 nan 4.420 nan 0.000 0.278 143 P C 0.748 178.016 177.300 -0.054 0.000 1.266 143 P CA -0.487 62.609 63.100 -0.006 0.000 0.807 143 P CB 1.649 33.330 31.700 -0.032 0.000 1.094 144 I N -3.842 116.693 120.570 -0.057 0.000 3.854 144 I HA 0.287 4.441 4.170 -0.027 0.000 0.312 144 I C 1.217 177.347 176.117 0.021 0.000 1.273 144 I CA 0.293 61.564 61.300 -0.048 0.000 1.298 144 I CB -0.674 37.315 38.000 -0.018 0.000 1.071 144 I HN 0.508 nan 8.210 nan 0.000 0.428 145 G N 2.402 111.137 108.800 -0.107 0.000 2.611 145 G HA2 -0.352 3.592 3.960 -0.027 0.000 0.301 145 G HA3 -0.352 3.592 3.960 -0.027 0.000 0.301 145 G C -0.251 174.426 174.900 -0.372 0.000 1.233 145 G CA 0.805 45.809 45.100 -0.159 0.000 0.993 145 G HN 0.494 nan 8.290 nan 0.000 0.553 146 Y N 1.796 122.053 120.300 -0.072 0.000 2.578 146 Y HA 0.486 5.019 4.550 -0.028 0.000 0.317 146 Y C 1.911 177.786 175.900 -0.041 0.000 0.940 146 Y CA 0.362 58.328 58.100 -0.224 0.000 1.174 146 Y CB 0.569 38.680 38.460 -0.582 0.000 1.198 146 Y HN 0.717 nan 8.280 nan 0.000 0.597 147 G N 0.949 109.837 108.800 0.146 0.000 2.418 147 G HA2 -0.120 3.824 3.960 -0.027 0.000 0.217 147 G HA3 -0.120 3.824 3.960 -0.027 0.000 0.217 147 G C 0.735 175.509 174.900 -0.210 0.000 1.158 147 G CA 0.553 45.718 45.100 0.109 0.000 0.771 147 G HN 0.481 nan 8.290 nan 0.000 0.545 148 I N -2.779 117.499 120.570 -0.488 0.000 2.525 148 I HA 0.491 4.645 4.170 -0.027 0.000 0.301 148 I C -2.033 174.078 176.117 -0.011 0.000 0.992 148 I CA -2.726 58.343 61.300 -0.386 0.000 1.162 148 I CB 2.253 39.856 38.000 -0.662 0.000 1.332 148 I HN -0.216 nan 8.210 nan 0.000 0.458 149 P HA -0.125 nan 4.420 nan 0.000 0.221 149 P C 0.908 178.343 177.300 0.226 0.000 1.145 149 P CA 1.257 64.490 63.100 0.221 0.000 0.795 149 P CB 0.162 31.897 31.700 0.058 0.000 0.775 150 E N -0.698 119.551 120.200 0.082 0.000 2.204 150 E HA -0.099 4.235 4.350 -0.027 0.000 0.195 150 E C 1.766 178.412 176.600 0.077 0.000 0.990 150 E CA 0.761 57.198 56.400 0.062 0.000 0.821 150 E CB -0.971 28.733 29.700 0.006 0.000 0.750 150 E HN 0.259 nan 8.360 nan 0.000 0.477 151 L N -0.615 120.635 121.223 0.045 0.000 2.376 151 L HA -0.061 4.263 4.340 -0.027 0.000 0.219 151 L C 1.350 178.241 176.870 0.036 0.000 1.133 151 L CA 0.538 55.359 54.840 -0.032 0.000 0.816 151 L CB -0.110 41.835 42.059 -0.191 0.000 0.933 151 L HN 0.139 nan 8.230 nan 0.000 0.449 152 F N -0.654 119.406 119.950 0.183 0.000 2.317 152 F HA -0.070 4.442 4.527 -0.025 0.000 0.293 152 F C 2.536 178.386 175.800 0.084 0.000 1.085 152 F CA 0.806 58.893 58.000 0.145 0.000 1.390 152 F CB -0.123 38.914 39.000 0.062 0.000 1.077 152 F HN 0.012 nan 8.300 nan 0.000 0.517 153 Q N -0.772 119.172 119.800 0.240 0.000 2.204 153 Q HA -0.023 4.301 4.340 -0.027 0.000 0.198 153 Q C 1.108 177.162 176.000 0.090 0.000 0.946 153 Q CA 0.716 56.601 55.803 0.137 0.000 0.859 153 Q CB -0.290 28.507 28.738 0.099 0.000 0.946 153 Q HN 0.151 nan 8.270 nan 0.000 0.474 154 T N 0.759 115.359 114.554 0.077 0.000 2.923 154 T HA -0.033 4.301 4.350 -0.027 0.000 0.304 154 T C 0.917 175.635 174.700 0.031 0.000 1.044 154 T CA 0.872 62.996 62.100 0.041 0.000 1.141 154 T CB 0.559 69.444 68.868 0.027 0.000 1.023 154 T HN 0.418 nan 8.240 nan 0.000 0.533 155 T N 0.456 115.014 114.554 0.006 0.000 3.091 155 T HA 0.218 4.552 4.350 -0.027 0.000 0.277 155 T C 1.312 175.978 174.700 -0.056 0.000 0.996 155 T CA 0.280 62.373 62.100 -0.012 0.000 0.897 155 T CB 0.129 68.995 68.868 -0.003 0.000 1.109 155 T HN 0.704 nan 8.240 nan 0.000 0.534 156 T N -0.576 113.940 114.554 -0.064 0.000 3.479 156 T HA 0.605 4.939 4.350 -0.027 0.000 0.197 156 T C 1.022 175.632 174.700 -0.150 0.000 0.912 156 T CA 0.349 62.384 62.100 -0.108 0.000 1.281 156 T CB -0.191 68.631 68.868 -0.076 0.000 1.588 156 T HN 0.441 nan 8.240 nan 0.000 0.389 157 G N -0.811 107.943 108.800 -0.077 0.000 2.498 157 G HA2 0.593 4.537 3.960 -0.027 0.000 0.312 157 G HA3 0.593 4.537 3.960 -0.027 0.000 0.312 157 G C -0.059 174.852 174.900 0.018 0.000 1.230 157 G CA -0.528 44.553 45.100 -0.032 0.000 0.968 157 G HN 1.423 nan 8.290 nan 0.000 0.481 158 G N -1.567 107.269 108.800 0.060 0.000 3.055 158 G HA2 0.548 4.492 3.960 -0.027 0.000 0.686 158 G HA3 0.548 4.492 3.960 -0.027 0.000 0.686 158 G C 0.000 174.915 174.900 0.025 0.000 1.087 158 G CA -0.074 45.062 45.100 0.060 0.000 0.779 158 G HN 2.070 nan 8.290 nan 0.000 0.599 159 G N 1.558 110.372 108.800 0.022 0.000 2.663 159 G HA2 0.894 4.838 3.960 -0.027 0.000 0.299 159 G HA3 0.894 4.838 3.960 -0.027 0.000 0.299 159 G C -1.493 173.318 174.900 -0.148 0.000 1.372 159 G CA 0.151 45.224 45.100 -0.046 0.000 0.781 159 G HN 0.616 nan 8.290 nan 0.000 0.491 160 P HA -0.116 nan 4.420 nan 0.000 0.219 160 P C 0.796 177.933 177.300 -0.272 0.000 1.146 160 P CA 1.265 64.073 63.100 -0.486 0.000 0.808 160 P CB 0.113 31.452 31.700 -0.602 0.000 0.779 161 Y N 0.086 120.364 120.300 -0.036 0.000 2.337 161 Y HA 0.252 4.784 4.550 -0.030 0.000 0.293 161 Y C 1.880 177.833 175.900 0.087 0.000 1.123 161 Y CA 1.266 59.393 58.100 0.045 0.000 1.201 161 Y CB -0.316 38.182 38.460 0.064 0.000 1.011 161 Y HN 0.048 nan 8.280 nan 0.000 0.545 162 G N -1.470 107.460 108.800 0.218 0.000 2.313 162 G HA2 0.473 4.417 3.960 -0.027 0.000 0.296 162 G HA3 0.473 4.417 3.960 -0.027 0.000 0.296 162 G C -1.754 173.253 174.900 0.178 0.000 1.356 162 G CA -0.633 44.586 45.100 0.199 0.000 0.833 162 G HN 0.191 nan 8.290 nan 0.000 0.552 163 A N -0.086 122.841 122.820 0.179 0.000 2.401 163 A HA 0.828 5.132 4.320 -0.027 0.000 0.259 163 A C 0.797 178.513 177.584 0.221 0.000 1.103 163 A CA 0.902 53.029 52.037 0.150 0.000 0.789 163 A CB 0.186 19.226 19.000 0.065 0.000 1.035 163 A HN 2.137 nan 8.150 nan 0.000 0.491 164 T N -0.387 114.290 114.554 0.206 0.000 2.838 164 T HA 0.645 4.979 4.350 -0.027 0.000 0.292 164 T C -0.747 174.109 174.700 0.261 0.000 1.113 164 T CA -0.564 61.694 62.100 0.263 0.000 1.008 164 T CB 1.333 70.437 68.868 0.395 0.000 1.259 164 T HN 0.901 nan 8.240 nan 0.000 0.520 165 H N -0.418 118.758 119.070 0.176 0.000 2.600 165 H HA 0.709 5.248 4.556 -0.027 0.000 0.357 165 H C -1.526 173.930 175.328 0.213 0.000 1.106 165 H CA -0.990 55.138 56.048 0.133 0.000 1.193 165 H CB 1.444 31.250 29.762 0.073 0.000 1.594 165 H HN 0.677 nan 8.280 nan 0.000 0.526 166 L N 4.879 125.776 121.223 -0.543 0.000 2.275 166 L HA 0.660 4.984 4.340 -0.027 0.000 0.288 166 L C 0.342 176.869 176.870 -0.571 0.000 1.046 166 L CA 1.269 55.895 54.840 -0.357 0.000 0.805 166 L CB 0.539 42.448 42.059 -0.251 0.000 1.193 166 L HN 1.057 nan 8.230 nan 0.000 0.426 167 G N 3.000 111.689 108.800 -0.186 0.000 2.525 167 G HA2 -0.142 3.802 3.960 -0.027 0.000 0.685 167 G HA3 -0.142 3.802 3.960 -0.027 0.000 0.685 167 G C 0.045 175.003 174.900 0.097 0.000 1.290 167 G CA -0.287 44.786 45.100 -0.045 0.000 0.915 167 G HN 0.628 nan 8.290 nan 0.000 0.548 168 S N 0.026 115.786 115.700 0.100 0.000 2.575 168 S HA 0.152 4.606 4.470 -0.027 0.000 0.215 168 S C 1.105 175.776 174.600 0.118 0.000 0.966 168 S CA 0.785 59.046 58.200 0.102 0.000 0.911 168 S CB 0.046 63.280 63.200 0.058 0.000 0.780 168 S HN 0.632 nan 8.310 nan 0.000 0.514 169 K N 1.736 122.248 120.400 0.186 0.000 2.187 169 K HA 0.198 4.502 4.320 -0.027 0.000 0.247 169 K C 0.971 177.590 176.600 0.032 0.000 1.019 169 K CA 0.148 56.517 56.287 0.136 0.000 0.893 169 K CB 0.531 33.133 32.500 0.170 0.000 1.025 169 K HN 0.092 nan 8.250 nan 0.000 0.500 170 E N 0.654 120.824 120.200 -0.049 0.000 2.201 170 E HA -0.031 4.303 4.350 -0.027 0.000 0.193 170 E C -0.497 175.978 176.600 -0.207 0.000 0.957 170 E CA 0.303 56.616 56.400 -0.144 0.000 0.858 170 E CB 0.361 30.015 29.700 -0.078 0.000 0.816 170 E HN 0.462 nan 8.360 nan 0.000 0.475 171 E N 1.605 121.743 120.200 -0.104 0.000 2.299 171 E HA 0.112 4.446 4.350 -0.027 0.000 0.272 171 E C -0.563 176.007 176.600 -0.051 0.000 1.043 171 E CA 0.159 56.518 56.400 -0.068 0.000 0.895 171 E CB 0.573 30.267 29.700 -0.010 0.000 1.011 171 E HN 0.088 nan 8.360 nan 0.000 0.432 172 L N 2.919 124.103 121.223 -0.066 0.000 2.395 172 L HA 0.282 4.605 4.340 -0.027 0.000 0.269 172 L C 0.478 177.386 176.870 0.064 0.000 1.133 172 L CA -0.859 54.001 54.840 0.033 0.000 0.812 172 L CB 0.485 42.541 42.059 -0.005 0.000 1.125 172 L HN 0.559 nan 8.230 nan 0.000 0.452 173 D N -0.630 119.830 120.400 0.100 0.000 2.423 173 D HA 0.037 4.661 4.640 -0.027 0.000 0.255 173 D C 0.699 177.022 176.300 0.039 0.000 1.174 173 D CA -0.647 53.388 54.000 0.058 0.000 1.008 173 D CB 0.800 41.631 40.800 0.052 0.000 1.101 173 D HN 0.596 nan 8.370 nan 0.000 0.516 174 E N -0.736 119.480 120.200 0.026 0.000 2.110 174 E HA -0.196 4.138 4.350 -0.027 0.000 0.193 174 E C 1.865 178.478 176.600 0.020 0.000 0.988 174 E CA 0.982 57.393 56.400 0.018 0.000 0.804 174 E CB 0.030 29.738 29.700 0.013 0.000 0.745 174 E HN 0.466 nan 8.360 nan 0.000 0.458 175 M N 0.446 120.061 119.600 0.025 0.000 2.080 175 M HA -0.172 4.292 4.480 -0.027 0.000 0.260 175 M C 1.990 178.309 176.300 0.032 0.000 1.068 175 M CA 1.585 56.900 55.300 0.026 0.000 1.109 175 M CB -0.887 31.728 32.600 0.026 0.000 1.342 175 M HN 0.131 nan 8.290 nan 0.000 0.405 176 E N -0.336 119.890 120.200 0.044 0.000 2.077 176 E HA -0.166 4.168 4.350 -0.027 0.000 0.193 176 E C 2.209 178.830 176.600 0.036 0.000 0.989 176 E CA 0.951 57.386 56.400 0.058 0.000 0.800 176 E CB -0.094 29.669 29.700 0.105 0.000 0.746 176 E HN 0.453 nan 8.360 nan 0.000 0.452 177 R N 0.649 121.163 120.500 0.023 0.000 2.092 177 R HA -0.112 4.212 4.340 -0.027 0.000 0.231 177 R C 2.249 178.553 176.300 0.007 0.000 1.119 177 R CA 1.136 57.237 56.100 0.002 0.000 0.970 177 R CB -0.065 30.233 30.300 -0.004 0.000 0.864 177 R HN -0.093 nan 8.270 nan 0.000 0.440 178 K N 0.940 121.351 120.400 0.018 0.000 2.103 178 K HA -0.032 4.272 4.320 -0.027 0.000 0.204 178 K C 1.757 178.390 176.600 0.054 0.000 1.052 178 K CA 1.064 57.366 56.287 0.025 0.000 0.945 178 K CB -0.005 32.502 32.500 0.012 0.000 0.722 178 K HN 0.065 nan 8.250 nan 0.000 0.443 179 I N 0.222 120.824 120.570 0.055 0.000 2.252 179 I HA -0.208 3.946 4.170 -0.027 0.000 0.245 179 I C 2.224 178.399 176.117 0.098 0.000 1.102 179 I CA 1.052 62.409 61.300 0.095 0.000 1.385 179 I CB -0.305 37.734 38.000 0.066 0.000 1.064 179 I HN 0.219 nan 8.210 nan 0.000 0.414 180 A N 0.712 123.549 122.820 0.027 0.000 1.902 180 A HA -0.216 4.088 4.320 -0.027 0.000 0.217 180 A C 2.392 179.945 177.584 -0.052 0.000 1.181 180 A CA 1.519 53.526 52.037 -0.049 0.000 0.623 180 A CB -0.575 18.366 19.000 -0.099 0.000 0.818 180 A HN 0.292 nan 8.150 nan 0.000 0.443 181 R N -2.207 118.292 120.500 -0.002 0.000 2.120 181 R HA -0.096 4.228 4.340 -0.027 0.000 0.234 181 R C 1.894 178.233 176.300 0.066 0.000 1.123 181 R CA 1.456 57.562 56.100 0.011 0.000 0.975 181 R CB -0.362 29.953 30.300 0.025 0.000 0.866 181 R HN 0.600 nan 8.270 nan 0.000 0.446 182 F N 1.592 121.514 119.950 -0.046 0.000 2.259 182 F HA -0.134 4.377 4.527 -0.027 0.000 0.298 182 F C 2.376 178.150 175.800 -0.043 0.000 1.088 182 F CA 1.338 59.317 58.000 -0.036 0.000 1.358 182 F CB -0.179 38.806 39.000 -0.025 0.000 1.040 182 F HN -0.038 nan 8.300 nan 0.000 0.505 183 Q N -0.094 119.625 119.800 -0.135 0.000 2.079 183 Q HA -0.086 4.238 4.340 -0.027 0.000 0.200 183 Q C 2.455 178.326 176.000 -0.216 0.000 0.974 183 Q CA 1.808 57.481 55.803 -0.217 0.000 0.840 183 Q CB -0.730 27.939 28.738 -0.115 0.000 0.898 183 Q HN 0.476 nan 8.270 nan 0.000 0.430 184 G N 0.931 109.634 108.800 -0.163 0.000 2.422 184 G HA2 -0.294 3.650 3.960 -0.027 0.000 0.218 184 G HA3 -0.294 3.650 3.960 -0.027 0.000 0.218 184 G C 1.364 176.185 174.900 -0.133 0.000 1.146 184 G CA 0.894 45.912 45.100 -0.135 0.000 0.769 184 G HN 0.328 nan 8.290 nan 0.000 0.547 185 K N 0.056 120.373 120.400 -0.137 0.000 2.026 185 K HA -0.075 4.229 4.320 -0.027 0.000 0.208 185 K C 2.670 179.151 176.600 -0.200 0.000 1.048 185 K CA 0.777 56.989 56.287 -0.125 0.000 0.929 185 K CB -0.131 32.342 32.500 -0.046 0.000 0.713 185 K HN 0.053 nan 8.250 nan 0.000 0.439 186 R N 0.528 120.813 120.500 -0.358 0.000 2.081 186 R HA -0.117 4.207 4.340 -0.027 0.000 0.235 186 R C 2.327 178.504 176.300 -0.206 0.000 1.131 186 R CA 1.063 56.949 56.100 -0.356 0.000 0.960 186 R CB -0.547 29.432 30.300 -0.535 0.000 0.856 186 R HN 0.294 nan 8.270 nan 0.000 0.436 187 I N 0.835 121.298 120.570 -0.177 0.000 2.394 187 I HA -0.180 3.974 4.170 -0.027 0.000 0.251 187 I C 1.626 177.677 176.117 -0.111 0.000 1.136 187 I CA 1.498 62.722 61.300 -0.126 0.000 1.425 187 I CB -0.171 37.766 38.000 -0.106 0.000 1.079 187 I HN 0.067 nan 8.210 nan 0.000 0.425 188 T N 0.095 114.583 114.554 -0.111 0.000 2.737 188 T HA -0.151 4.183 4.350 -0.027 0.000 0.265 188 T C 1.740 176.389 174.700 -0.084 0.000 1.038 188 T CA 1.657 63.700 62.100 -0.095 0.000 1.144 188 T CB -0.280 68.540 68.868 -0.080 0.000 0.866 188 T HN 0.437 nan 8.240 nan 0.000 0.434 189 E N 0.570 120.721 120.200 -0.082 0.000 2.077 189 E HA -0.092 4.242 4.350 -0.027 0.000 0.193 189 E C 2.334 178.898 176.600 -0.060 0.000 0.989 189 E CA 1.013 57.375 56.400 -0.063 0.000 0.800 189 E CB -0.224 29.441 29.700 -0.058 0.000 0.746 189 E HN 0.262 nan 8.360 nan 0.000 0.452 190 V N 1.168 121.041 119.914 -0.069 0.000 2.548 190 V HA -0.195 3.909 4.120 -0.027 0.000 0.249 190 V C 2.257 178.315 176.094 -0.060 0.000 1.055 190 V CA 1.523 63.788 62.300 -0.059 0.000 1.065 190 V CB -0.625 31.161 31.823 -0.063 0.000 0.681 190 V HN 0.290 nan 8.190 nan 0.000 0.462 191 A N 1.728 124.503 122.820 -0.075 0.000 1.858 191 A HA -0.259 4.045 4.320 -0.027 0.000 0.216 191 A C 2.284 179.818 177.584 -0.082 0.000 1.190 191 A CA 2.271 54.255 52.037 -0.088 0.000 0.617 191 A CB -0.465 18.462 19.000 -0.121 0.000 0.827 191 A HN 0.718 nan 8.150 nan 0.000 0.443 192 K N -0.532 119.822 120.400 -0.077 0.000 2.217 192 K HA 0.246 4.550 4.320 -0.027 0.000 0.202 192 K C 1.895 178.465 176.600 -0.049 0.000 1.051 192 K CA 1.157 57.404 56.287 -0.066 0.000 0.952 192 K CB -0.361 32.103 32.500 -0.060 0.000 0.736 192 K HN 0.252 nan 8.250 nan 0.000 0.453 193 A N 1.763 124.557 122.820 -0.043 0.000 1.930 193 A HA -0.034 4.270 4.320 -0.027 0.000 0.217 193 A C 2.142 179.709 177.584 -0.028 0.000 1.175 193 A CA 0.990 53.008 52.037 -0.032 0.000 0.627 193 A CB -0.344 18.639 19.000 -0.029 0.000 0.815 193 A HN 0.254 nan 8.150 nan 0.000 0.443 194 I N -0.202 120.348 120.570 -0.033 0.000 2.277 194 I HA -0.127 4.027 4.170 -0.027 0.000 0.243 194 I C 2.349 178.452 176.117 -0.024 0.000 1.094 194 I CA 1.590 62.875 61.300 -0.024 0.000 1.393 194 I CB -1.114 36.871 38.000 -0.024 0.000 1.078 194 I HN 0.419 nan 8.210 nan 0.000 0.417 195 K N 0.259 120.635 120.400 -0.039 0.000 2.026 195 K HA -0.124 4.179 4.320 -0.027 0.000 0.208 195 K C 0.740 177.318 176.600 -0.036 0.000 1.048 195 K CA 1.111 57.371 56.287 -0.045 0.000 0.929 195 K CB 0.285 32.741 32.500 -0.073 0.000 0.713 195 K HN 0.331 nan 8.250 nan 0.000 0.439 196 c N 0.000 118.579 118.600 -0.035 0.000 2.653 196 c HA 0.000 4.554 4.570 -0.027 0.000 0.325 196 c CA 0.000 56.312 56.329 -0.028 0.000 1.963 196 c CB 0.000 42.491 42.510 -0.032 0.000 2.134 196 c HN 0.000 nan 8.230 nan 0.000 0.568