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 3e4p_1_B DATA FIRST_RESID 56 DATA SEQUENCE GLAGQSRIDA SLKASLLRAV VERQRALPLV LADDAAIRGA LLSPDRPSLD DATA SEQUENCE RINRKLEALA TSAEAAVIYL IDRSGVAVAA SNWQEPTSFV GNDYAFRDYF DATA SEQUENCE RLAVRDGMAE HFAMGTVSKR PGLYISRRVD GPGGPLGVIV AKLEFDGVEA DATA SEQUENCE DWQASGKPAY VTDRRGIVLI TSLPSWRFMT TKPIAEDRLA PIRESLQFGD DATA SEQUENCE APLLPLPFRK IEARPDGSST LDALLPGDST AAFLRVETMV PSTNWRLEQL DATA SEQUENCE SPL 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 56 G HA2 0.000 nan 3.960 nan 0.000 0.244 56 G HA3 0.000 4.093 3.960 0.222 0.000 0.244 56 G C 0.000 174.893 174.900 -0.011 0.000 0.946 56 G CA 0.000 45.094 45.100 -0.010 0.000 0.502 57 L N 2.126 123.342 121.223 -0.012 0.000 2.201 57 L HA 0.407 4.880 4.340 0.222 0.000 0.212 57 L C 2.882 179.744 176.870 -0.014 0.000 1.105 57 L CA 2.884 57.717 54.840 -0.012 0.000 0.775 57 L CB -0.446 41.606 42.059 -0.012 0.000 0.913 57 L HN 0.515 nan 8.230 nan 0.000 0.440 58 A N -0.600 122.212 122.820 -0.014 0.000 1.854 58 A HA 0.052 4.505 4.320 0.222 0.000 0.214 58 A C 2.349 179.922 177.584 -0.019 0.000 1.192 58 A CA 1.172 53.199 52.037 -0.017 0.000 0.611 58 A CB -1.559 17.432 19.000 -0.015 0.000 0.832 58 A HN 0.466 nan 8.150 nan 0.000 0.442 59 G N -0.829 107.962 108.800 -0.016 0.000 2.529 59 G HA2 -0.339 3.754 3.960 0.222 0.000 0.219 59 G HA3 -0.339 3.754 3.960 0.222 0.000 0.219 59 G C 1.666 176.555 174.900 -0.017 0.000 1.177 59 G CA 1.204 46.295 45.100 -0.015 0.000 0.773 59 G HN 0.569 nan 8.290 nan 0.000 0.573 60 Q N -0.089 119.701 119.800 -0.016 0.000 2.230 60 Q HA -0.027 4.446 4.340 0.222 0.000 0.202 60 Q C 2.743 178.728 176.000 -0.025 0.000 0.963 60 Q CA 1.142 56.934 55.803 -0.017 0.000 0.866 60 Q CB -0.044 28.686 28.738 -0.013 0.000 0.931 60 Q HN 0.474 nan 8.270 nan 0.000 0.452 61 S N 0.152 115.835 115.700 -0.028 0.000 2.406 61 S HA -0.034 4.569 4.470 0.222 0.000 0.228 61 S C 1.706 176.273 174.600 -0.054 0.000 1.020 61 S CA 0.602 58.778 58.200 -0.041 0.000 0.965 61 S CB -0.030 63.149 63.200 -0.035 0.000 0.798 61 S HN 0.354 nan 8.310 nan 0.000 0.488 62 R N 0.563 121.036 120.500 -0.044 0.000 2.092 62 R HA 0.062 4.535 4.340 0.222 0.000 0.231 62 R C 2.084 178.358 176.300 -0.042 0.000 1.119 62 R CA 1.056 57.130 56.100 -0.045 0.000 0.970 62 R CB -0.428 29.852 30.300 -0.032 0.000 0.864 62 R HN 0.398 nan 8.270 nan 0.000 0.440 63 I N 0.892 121.442 120.570 -0.033 0.000 2.202 63 I HA -0.268 4.035 4.170 0.222 0.000 0.242 63 I C 1.627 177.725 176.117 -0.033 0.000 1.091 63 I CA 1.305 62.590 61.300 -0.025 0.000 1.368 63 I CB -0.229 37.761 38.000 -0.017 0.000 1.058 63 I HN 0.085 nan 8.210 nan 0.000 0.410 64 D N 0.914 121.288 120.400 -0.044 0.000 2.144 64 D HA -0.096 4.677 4.640 0.222 0.000 0.200 64 D C 2.237 178.478 176.300 -0.097 0.000 0.978 64 D CA 1.411 55.377 54.000 -0.057 0.000 0.833 64 D CB -0.084 40.681 40.800 -0.059 0.000 0.961 64 D HN 0.336 nan 8.370 nan 0.000 0.470 65 A N 0.500 123.252 122.820 -0.114 0.000 1.930 65 A HA -0.116 4.337 4.320 0.222 0.000 0.217 65 A C 2.456 179.974 177.584 -0.110 0.000 1.175 65 A CA 1.438 53.381 52.037 -0.157 0.000 0.627 65 A CB -0.446 18.463 19.000 -0.151 0.000 0.815 65 A HN 0.106 nan 8.150 nan 0.000 0.443 66 S N -0.522 115.141 115.700 -0.062 0.000 2.383 66 S HA -0.070 4.534 4.470 0.222 0.000 0.227 66 S C 1.829 176.425 174.600 -0.006 0.000 1.026 66 S CA 1.281 59.464 58.200 -0.029 0.000 0.981 66 S CB -0.376 62.814 63.200 -0.017 0.000 0.818 66 S HN 0.487 nan 8.310 nan 0.000 0.472 67 L N 1.413 122.632 121.223 -0.008 0.000 2.017 67 L HA -0.137 4.336 4.340 0.222 0.000 0.208 67 L C 2.454 179.361 176.870 0.061 0.000 1.073 67 L CA 1.362 56.216 54.840 0.024 0.000 0.745 67 L CB -0.352 41.718 42.059 0.018 0.000 0.894 67 L HN 0.196 nan 8.230 nan 0.000 0.432 68 K N -0.423 119.980 120.400 0.005 0.000 2.020 68 K HA -0.235 4.218 4.320 0.222 0.000 0.212 68 K C 2.128 178.832 176.600 0.173 0.000 1.050 68 K CA 1.649 57.960 56.287 0.041 0.000 0.929 68 K CB -0.443 31.797 32.500 -0.434 0.000 0.714 68 K HN 0.354 nan 8.250 nan 0.000 0.443 69 A N 0.837 123.690 122.820 0.055 0.000 1.933 69 A HA -0.169 4.284 4.320 0.222 0.000 0.218 69 A C 2.269 179.939 177.584 0.143 0.000 1.175 69 A CA 2.007 54.110 52.037 0.109 0.000 0.628 69 A CB -0.528 18.496 19.000 0.040 0.000 0.814 69 A HN 0.273 nan 8.150 nan 0.000 0.444 70 S N -0.938 114.827 115.700 0.109 0.000 2.387 70 S HA -0.085 4.518 4.470 0.222 0.000 0.226 70 S C 1.888 176.562 174.600 0.124 0.000 1.026 70 S CA 1.244 59.502 58.200 0.097 0.000 0.972 70 S CB -0.397 62.842 63.200 0.065 0.000 0.814 70 S HN 0.510 nan 8.310 nan 0.000 0.477 71 L N 1.368 122.688 121.223 0.161 0.000 2.083 71 L HA 0.070 4.543 4.340 0.222 0.000 0.209 71 L C 2.025 179.012 176.870 0.195 0.000 1.083 71 L CA 1.483 56.427 54.840 0.172 0.000 0.752 71 L CB -0.663 41.521 42.059 0.208 0.000 0.899 71 L HN 0.378 nan 8.230 nan 0.000 0.433 72 L N 0.020 121.405 121.223 0.270 0.000 2.027 72 L HA -0.174 4.299 4.340 0.222 0.000 0.206 72 L C 2.792 179.812 176.870 0.250 0.000 1.074 72 L CA 2.147 57.164 54.840 0.296 0.000 0.745 72 L CB -0.850 41.450 42.059 0.402 0.000 0.898 72 L HN 0.443 nan 8.230 nan 0.000 0.433 73 R N -0.257 120.358 120.500 0.191 0.000 2.094 73 R HA -0.216 4.257 4.340 0.222 0.000 0.239 73 R C 2.082 178.445 176.300 0.105 0.000 1.137 73 R CA 1.892 58.068 56.100 0.127 0.000 0.943 73 R CB -0.603 29.751 30.300 0.089 0.000 0.850 73 R HN 0.458 nan 8.270 nan 0.000 0.433 74 A N 0.457 123.336 122.820 0.099 0.000 1.933 74 A HA -0.076 4.377 4.320 0.222 0.000 0.218 74 A C 2.339 179.965 177.584 0.071 0.000 1.175 74 A CA 1.596 53.676 52.037 0.072 0.000 0.628 74 A CB -0.478 18.560 19.000 0.064 0.000 0.814 74 A HN 0.258 nan 8.150 nan 0.000 0.444 75 V N -0.446 119.527 119.914 0.100 0.000 2.307 75 V HA -0.218 4.035 4.120 0.222 0.000 0.245 75 V C 2.585 178.736 176.094 0.095 0.000 1.045 75 V CA 1.912 64.264 62.300 0.087 0.000 1.024 75 V CB -0.734 31.158 31.823 0.116 0.000 0.651 75 V HN 0.372 nan 8.190 nan 0.000 0.449 76 V N -0.056 119.962 119.914 0.174 0.000 2.255 76 V HA -0.248 4.005 4.120 0.222 0.000 0.247 76 V C 2.601 178.732 176.094 0.062 0.000 1.051 76 V CA 2.048 64.441 62.300 0.156 0.000 1.018 76 V CB -0.681 31.255 31.823 0.188 0.000 0.641 76 V HN 0.577 nan 8.190 nan 0.000 0.445 77 E N -0.085 120.144 120.200 0.048 0.000 2.118 77 E HA -0.249 4.234 4.350 0.222 0.000 0.195 77 E C 2.338 178.944 176.600 0.009 0.000 0.992 77 E CA 1.042 57.455 56.400 0.020 0.000 0.804 77 E CB -0.402 29.311 29.700 0.021 0.000 0.741 77 E HN 0.477 nan 8.360 nan 0.000 0.458 78 R N 0.858 121.364 120.500 0.011 0.000 2.083 78 R HA -0.206 4.267 4.340 0.222 0.000 0.237 78 R C 2.198 178.487 176.300 -0.019 0.000 1.137 78 R CA 1.664 57.762 56.100 -0.004 0.000 0.951 78 R CB -0.017 30.280 30.300 -0.005 0.000 0.851 78 R HN 0.039 nan 8.270 nan 0.000 0.434 79 Q N 0.465 120.250 119.800 -0.025 0.000 2.123 79 Q HA -0.035 4.438 4.340 0.222 0.000 0.199 79 Q C 2.010 177.989 176.000 -0.035 0.000 0.966 79 Q CA 1.462 57.238 55.803 -0.044 0.000 0.845 79 Q CB -0.023 28.673 28.738 -0.070 0.000 0.907 79 Q HN 0.270 nan 8.270 nan 0.000 0.439 80 R N -0.601 119.887 120.500 -0.020 0.000 2.127 80 R HA -0.127 4.346 4.340 0.222 0.000 0.238 80 R C 2.107 178.394 176.300 -0.022 0.000 1.134 80 R CA 1.176 57.264 56.100 -0.020 0.000 0.975 80 R CB -0.455 29.837 30.300 -0.014 0.000 0.865 80 R HN 0.282 nan 8.270 nan 0.000 0.447 81 A N 1.099 123.908 122.820 -0.019 0.000 1.940 81 A HA -0.151 4.302 4.320 0.222 0.000 0.219 81 A C 1.994 179.565 177.584 -0.022 0.000 1.176 81 A CA 1.036 53.063 52.037 -0.018 0.000 0.631 81 A CB -0.377 18.615 19.000 -0.014 0.000 0.814 81 A HN 0.102 nan 8.150 nan 0.000 0.446 82 L N -0.339 120.867 121.223 -0.029 0.000 1.955 82 L HA -0.125 4.349 4.340 0.222 0.000 0.213 82 L C -0.272 176.577 176.870 -0.034 0.000 1.072 82 L CA 2.540 57.361 54.840 -0.032 0.000 0.755 82 L CB -2.461 39.575 42.059 -0.039 0.000 0.888 82 L HN 0.209 nan 8.230 nan 0.000 0.432 83 P HA -0.147 nan 4.420 nan 0.000 0.221 83 P C 1.859 179.140 177.300 -0.032 0.000 1.145 83 P CA 0.816 63.889 63.100 -0.045 0.000 0.795 83 P CB -0.021 31.645 31.700 -0.057 0.000 0.775 84 L N -0.594 120.612 121.223 -0.027 0.000 1.994 84 L HA -0.100 4.373 4.340 0.222 0.000 0.208 84 L C 2.254 179.113 176.870 -0.018 0.000 1.071 84 L CA 1.841 56.668 54.840 -0.021 0.000 0.745 84 L CB -1.293 40.755 42.059 -0.018 0.000 0.892 84 L HN -0.166 nan 8.230 nan 0.000 0.431 85 V N -0.570 119.334 119.914 -0.017 0.000 2.453 85 V HA -0.200 4.053 4.120 0.222 0.000 0.247 85 V C 2.468 178.553 176.094 -0.014 0.000 1.048 85 V CA 1.771 64.063 62.300 -0.014 0.000 1.049 85 V CB -0.156 31.659 31.823 -0.013 0.000 0.672 85 V HN 0.509 nan 8.190 nan 0.000 0.457 86 L N 0.099 121.312 121.223 -0.017 0.000 2.141 86 L HA -0.087 4.387 4.340 0.222 0.000 0.209 86 L C 2.737 179.598 176.870 -0.014 0.000 1.094 86 L CA 1.392 56.223 54.840 -0.015 0.000 0.763 86 L CB -0.852 41.197 42.059 -0.018 0.000 0.908 86 L HN 0.401 nan 8.230 nan 0.000 0.437 87 A N -0.332 122.477 122.820 -0.018 0.000 1.978 87 A HA -0.280 4.173 4.320 0.222 0.000 0.220 87 A C 1.737 179.313 177.584 -0.013 0.000 1.170 87 A CA 2.232 54.259 52.037 -0.017 0.000 0.636 87 A CB -0.431 18.556 19.000 -0.022 0.000 0.810 87 A HN 0.421 nan 8.150 nan 0.000 0.448 88 D N -0.594 119.799 120.400 -0.012 0.000 2.463 88 D HA 0.072 4.845 4.640 0.222 0.000 0.224 88 D C -0.311 175.984 176.300 -0.008 0.000 1.174 88 D CA -0.405 53.589 54.000 -0.010 0.000 0.829 88 D CB -0.088 40.706 40.800 -0.011 0.000 0.993 88 D HN 0.332 nan 8.370 nan 0.000 0.497 89 D N 0.138 120.533 120.400 -0.008 0.000 2.343 89 D HA 0.090 4.863 4.640 0.222 0.000 0.255 89 D C 1.237 177.533 176.300 -0.007 0.000 1.187 89 D CA -0.067 53.929 54.000 -0.008 0.000 0.875 89 D CB 1.656 42.451 40.800 -0.008 0.000 1.136 89 D HN 0.204 nan 8.370 nan 0.000 0.469 90 A N 4.292 127.108 122.820 -0.007 0.000 1.940 90 A HA -0.157 4.296 4.320 0.222 0.000 0.219 90 A C 2.108 179.688 177.584 -0.007 0.000 1.176 90 A CA 1.985 54.019 52.037 -0.006 0.000 0.631 90 A CB -0.452 18.545 19.000 -0.006 0.000 0.814 90 A HN 0.691 nan 8.150 nan 0.000 0.446 91 A N -0.383 122.432 122.820 -0.009 0.000 1.930 91 A HA -0.023 4.430 4.320 0.222 0.000 0.217 91 A C 2.142 179.720 177.584 -0.010 0.000 1.175 91 A CA 1.410 53.440 52.037 -0.012 0.000 0.627 91 A CB -0.494 18.498 19.000 -0.015 0.000 0.815 91 A HN 0.493 nan 8.150 nan 0.000 0.443 92 I N -1.057 119.508 120.570 -0.007 0.000 2.202 92 I HA -0.241 4.062 4.170 0.222 0.000 0.242 92 I C 2.709 178.827 176.117 0.002 0.000 1.091 92 I CA 1.600 62.898 61.300 -0.002 0.000 1.368 92 I CB -0.286 37.714 38.000 -0.000 0.000 1.058 92 I HN 0.420 nan 8.210 nan 0.000 0.410 93 R N 1.078 121.578 120.500 0.000 0.000 2.097 93 R HA -0.202 4.271 4.340 0.222 0.000 0.236 93 R C 2.307 178.607 176.300 0.001 0.000 1.135 93 R CA 2.173 58.274 56.100 0.002 0.000 0.934 93 R CB -0.898 29.402 30.300 -0.001 0.000 0.846 93 R HN 0.402 nan 8.270 nan 0.000 0.431 94 G N -0.090 108.709 108.800 -0.002 0.000 2.529 94 G HA2 -0.359 3.735 3.960 0.222 0.000 0.219 94 G HA3 -0.359 3.735 3.960 0.222 0.000 0.219 94 G C 1.583 176.481 174.900 -0.004 0.000 1.177 94 G CA 1.139 46.237 45.100 -0.004 0.000 0.773 94 G HN 0.566 nan 8.290 nan 0.000 0.573 95 A N 0.081 122.898 122.820 -0.006 0.000 2.024 95 A HA 0.088 4.541 4.320 0.222 0.000 0.220 95 A C 2.424 180.011 177.584 0.004 0.000 1.164 95 A CA 1.416 53.449 52.037 -0.006 0.000 0.643 95 A CB -0.282 18.711 19.000 -0.012 0.000 0.806 95 A HN 0.403 nan 8.150 nan 0.000 0.451 96 L N -1.507 119.723 121.223 0.011 0.000 2.249 96 L HA 0.016 4.489 4.340 0.222 0.000 0.207 96 L C 2.429 179.308 176.870 0.016 0.000 1.090 96 L CA 0.384 55.236 54.840 0.020 0.000 0.802 96 L CB -0.287 41.788 42.059 0.027 0.000 0.947 96 L HN 0.334 nan 8.230 nan 0.000 0.453 97 L N -1.369 119.860 121.223 0.010 0.000 2.044 97 L HA -0.069 4.404 4.340 0.222 0.000 0.205 97 L C 1.316 178.190 176.870 0.006 0.000 1.075 97 L CA 0.966 55.810 54.840 0.007 0.000 0.747 97 L CB 0.001 42.062 42.059 0.004 0.000 0.903 97 L HN 0.046 nan 8.230 nan 0.000 0.435 98 S N -0.383 115.319 115.700 0.003 0.000 2.158 98 S HA 0.343 4.947 4.470 0.222 0.000 0.160 98 S C -2.499 172.100 174.600 -0.002 0.000 1.693 98 S CA -1.380 56.820 58.200 0.000 0.000 1.251 98 S CB 0.345 63.544 63.200 -0.002 0.000 1.153 98 S HN -0.151 nan 8.310 nan 0.000 0.439 99 P HA 0.253 nan 4.420 nan 0.000 0.266 99 P C -0.802 176.493 177.300 -0.008 0.000 1.215 99 P CA 0.069 63.167 63.100 -0.004 0.000 0.763 99 P CB 0.497 32.198 31.700 0.002 0.000 0.806 100 D N 0.590 120.981 120.400 -0.015 0.000 2.585 100 D HA 0.351 5.124 4.640 0.222 0.000 0.254 100 D C 0.958 177.242 176.300 -0.027 0.000 1.067 100 D CA -0.966 53.024 54.000 -0.017 0.000 1.090 100 D CB 1.070 41.862 40.800 -0.014 0.000 1.408 100 D HN 0.030 nan 8.370 nan 0.000 0.554 101 R N -0.324 120.161 120.500 -0.026 0.000 2.062 101 R HA 0.020 4.493 4.340 0.222 0.000 0.229 101 R C -0.797 175.471 176.300 -0.052 0.000 1.128 101 R CA 0.999 57.078 56.100 -0.036 0.000 0.960 101 R CB -1.067 29.221 30.300 -0.021 0.000 0.855 101 R HN 0.426 nan 8.270 nan 0.000 0.432 102 P HA -0.092 nan 4.420 nan 0.000 0.221 102 P C 1.198 178.459 177.300 -0.064 0.000 1.150 102 P CA 1.439 64.509 63.100 -0.049 0.000 0.800 102 P CB 0.026 31.707 31.700 -0.031 0.000 0.787 103 S N -0.092 115.575 115.700 -0.055 0.000 2.377 103 S HA -0.052 4.551 4.470 0.222 0.000 0.223 103 S C 2.061 176.613 174.600 -0.079 0.000 1.030 103 S CA 0.600 58.767 58.200 -0.055 0.000 0.970 103 S CB -1.421 61.758 63.200 -0.036 0.000 0.830 103 S HN 0.048 nan 8.310 nan 0.000 0.473 104 L N 1.442 122.612 121.223 -0.089 0.000 2.141 104 L HA -0.034 4.439 4.340 0.222 0.000 0.209 104 L C 2.619 179.350 176.870 -0.231 0.000 1.094 104 L CA 1.663 56.428 54.840 -0.125 0.000 0.763 104 L CB -0.798 41.203 42.059 -0.096 0.000 0.908 104 L HN 0.407 nan 8.230 nan 0.000 0.437 105 D N 0.325 120.576 120.400 -0.248 0.000 2.117 105 D HA -0.193 4.581 4.640 0.222 0.000 0.197 105 D C 2.332 178.445 176.300 -0.312 0.000 0.987 105 D CA 1.316 55.091 54.000 -0.375 0.000 0.829 105 D CB 0.147 40.800 40.800 -0.246 0.000 0.961 105 D HN 0.100 nan 8.370 nan 0.000 0.460 106 R N -0.189 120.205 120.500 -0.177 0.000 2.092 106 R HA -0.052 4.421 4.340 0.222 0.000 0.231 106 R C 2.211 178.438 176.300 -0.122 0.000 1.119 106 R CA 0.896 56.926 56.100 -0.117 0.000 0.970 106 R CB -0.171 30.087 30.300 -0.070 0.000 0.864 106 R HN 0.341 nan 8.270 nan 0.000 0.440 107 I N 1.347 121.836 120.570 -0.135 0.000 2.315 107 I HA -0.214 4.089 4.170 0.222 0.000 0.248 107 I C 1.698 177.726 176.117 -0.149 0.000 1.117 107 I CA 1.160 62.396 61.300 -0.107 0.000 1.404 107 I CB -1.167 36.788 38.000 -0.075 0.000 1.071 107 I HN 0.147 nan 8.210 nan 0.000 0.419 108 N N 1.378 119.884 118.700 -0.323 0.000 2.043 108 N HA -0.173 4.700 4.740 0.222 0.000 0.193 108 N C 2.008 177.364 175.510 -0.258 0.000 1.037 108 N CA 1.349 54.073 53.050 -0.543 0.000 0.851 108 N CB -0.301 37.269 38.487 -1.528 0.000 1.027 108 N HN 0.353 nan 8.380 nan 0.000 0.422 109 R N 0.904 121.290 120.500 -0.189 0.000 2.092 109 R HA -0.010 4.463 4.340 0.222 0.000 0.231 109 R C 2.177 178.516 176.300 0.065 0.000 1.119 109 R CA 0.907 57.059 56.100 0.087 0.000 0.970 109 R CB -0.090 30.246 30.300 0.061 0.000 0.864 109 R HN 0.236 nan 8.270 nan 0.000 0.440 110 K N 1.047 121.448 120.400 0.003 0.000 2.026 110 K HA -0.137 4.316 4.320 0.222 0.000 0.208 110 K C 1.933 178.548 176.600 0.025 0.000 1.048 110 K CA 1.299 57.591 56.287 0.009 0.000 0.929 110 K CB -0.028 32.465 32.500 -0.012 0.000 0.713 110 K HN 0.159 nan 8.250 nan 0.000 0.439 111 L N 0.454 121.694 121.223 0.029 0.000 2.217 111 L HA -0.093 4.380 4.340 0.222 0.000 0.211 111 L C 2.544 179.458 176.870 0.074 0.000 1.107 111 L CA 0.940 55.808 54.840 0.047 0.000 0.783 111 L CB -0.371 41.723 42.059 0.058 0.000 0.919 111 L HN 0.368 nan 8.230 nan 0.000 0.442 112 E N 0.909 121.182 120.200 0.123 0.000 2.051 112 E HA -0.238 4.245 4.350 0.222 0.000 0.192 112 E C 2.258 178.899 176.600 0.069 0.000 0.991 112 E CA 1.365 57.846 56.400 0.135 0.000 0.799 112 E CB 0.011 29.865 29.700 0.257 0.000 0.748 112 E HN 0.410 nan 8.360 nan 0.000 0.449 113 A N 1.033 123.891 122.820 0.064 0.000 1.902 113 A HA -0.128 4.325 4.320 0.222 0.000 0.217 113 A C 2.238 179.832 177.584 0.016 0.000 1.181 113 A CA 1.182 53.240 52.037 0.034 0.000 0.623 113 A CB -0.709 18.311 19.000 0.033 0.000 0.818 113 A HN 0.338 nan 8.150 nan 0.000 0.443 114 L N -0.766 120.467 121.223 0.016 0.000 2.079 114 L HA -0.225 4.248 4.340 0.222 0.000 0.210 114 L C 3.034 179.900 176.870 -0.006 0.000 1.081 114 L CA 1.056 55.898 54.840 0.003 0.000 0.752 114 L CB -0.553 41.507 42.059 0.001 0.000 0.896 114 L HN 0.456 nan 8.230 nan 0.000 0.433 115 A N -0.509 122.311 122.820 -0.001 0.000 1.930 115 A HA -0.151 4.302 4.320 0.222 0.000 0.217 115 A C 2.356 179.922 177.584 -0.030 0.000 1.175 115 A CA 2.061 54.087 52.037 -0.018 0.000 0.627 115 A CB -0.696 18.296 19.000 -0.014 0.000 0.815 115 A HN 0.372 nan 8.150 nan 0.000 0.443 116 T N 0.491 115.034 114.554 -0.020 0.000 2.668 116 T HA -0.148 4.335 4.350 0.222 0.000 0.262 116 T C 2.388 177.073 174.700 -0.025 0.000 1.045 116 T CA 2.123 64.208 62.100 -0.024 0.000 1.152 116 T CB -0.530 68.329 68.868 -0.016 0.000 0.864 116 T HN 0.774 nan 8.240 nan 0.000 0.419 117 S N 1.743 117.432 115.700 -0.018 0.000 2.419 117 S HA 0.081 4.684 4.470 0.222 0.000 0.233 117 S C 2.106 176.691 174.600 -0.025 0.000 1.016 117 S CA 0.885 59.074 58.200 -0.018 0.000 0.974 117 S CB -0.380 62.813 63.200 -0.012 0.000 0.786 117 S HN 0.483 nan 8.310 nan 0.000 0.492 118 A N 0.672 123.474 122.820 -0.030 0.000 2.267 118 A HA 0.359 4.812 4.320 0.222 0.000 0.213 118 A C 0.652 178.203 177.584 -0.054 0.000 1.192 118 A CA 0.283 52.297 52.037 -0.038 0.000 0.851 118 A CB -0.361 18.616 19.000 -0.038 0.000 0.881 118 A HN 0.564 nan 8.150 nan 0.000 0.494 119 E N -1.180 118.986 120.200 -0.056 0.000 2.320 119 E HA -0.208 4.275 4.350 0.222 0.000 0.234 119 E C 0.194 176.733 176.600 -0.101 0.000 1.183 119 E CA 0.138 56.494 56.400 -0.074 0.000 0.713 119 E CB -2.113 27.544 29.700 -0.072 0.000 1.226 119 E HN 0.768 nan 8.360 nan 0.000 0.382 120 A N 0.176 122.941 122.820 -0.092 0.000 2.327 120 A HA 0.689 5.142 4.320 0.222 0.000 0.283 120 A C 1.405 178.924 177.584 -0.109 0.000 1.127 120 A CA 0.288 52.258 52.037 -0.110 0.000 0.810 120 A CB 1.004 19.953 19.000 -0.084 0.000 1.066 120 A HN 0.405 nan 8.150 nan 0.000 0.492 121 A N 2.076 124.814 122.820 -0.136 0.000 1.877 121 A HA 0.296 4.749 4.320 0.222 0.000 0.216 121 A C 0.765 178.283 177.584 -0.110 0.000 1.186 121 A CA 2.053 54.015 52.037 -0.125 0.000 0.620 121 A CB -0.412 18.501 19.000 -0.145 0.000 0.822 121 A HN 1.299 nan 8.150 nan 0.000 0.443 122 V N -0.742 119.127 119.914 -0.074 0.000 2.969 122 V HA 0.456 4.709 4.120 0.222 0.000 0.304 122 V C -1.131 175.023 176.094 0.100 0.000 1.192 122 V CA -0.498 61.784 62.300 -0.030 0.000 0.962 122 V CB 1.840 33.607 31.823 -0.094 0.000 1.045 122 V HN 0.309 nan 8.190 nan 0.000 0.428 123 I N 4.856 125.502 120.570 0.127 0.000 2.436 123 I HA 0.687 4.990 4.170 0.222 0.000 0.289 123 I C -1.171 175.116 176.117 0.283 0.000 1.010 123 I CA -0.662 60.724 61.300 0.143 0.000 1.098 123 I CB 1.745 39.768 38.000 0.038 0.000 1.266 123 I HN 0.810 nan 8.210 nan 0.000 0.434 124 Y N 4.818 125.152 120.300 0.056 0.000 2.562 124 Y HA 0.771 5.454 4.550 0.222 0.000 0.345 124 Y C -1.674 174.296 175.900 0.116 0.000 1.045 124 Y CA -1.843 56.327 58.100 0.117 0.000 1.028 124 Y CB 1.222 39.823 38.460 0.235 0.000 1.297 124 Y HN 0.421 nan 8.280 nan 0.000 0.463 125 L N 4.115 125.485 121.223 0.244 0.000 2.313 125 L HA 0.708 5.182 4.340 0.222 0.000 0.283 125 L C -1.294 175.719 176.870 0.237 0.000 1.013 125 L CA -0.773 54.162 54.840 0.158 0.000 0.816 125 L CB 0.795 42.916 42.059 0.103 0.000 1.236 125 L HN 0.722 nan 8.230 nan 0.000 0.419 126 I N 3.723 124.436 120.570 0.239 0.000 2.460 126 I HA 0.370 4.673 4.170 0.222 0.000 0.298 126 I C -0.391 175.868 176.117 0.237 0.000 0.989 126 I CA -0.932 60.542 61.300 0.291 0.000 1.173 126 I CB 1.740 39.990 38.000 0.417 0.000 1.338 126 I HN 0.667 nan 8.210 nan 0.000 0.456 127 D N 4.309 124.818 120.400 0.182 0.000 2.451 127 D HA 0.129 4.902 4.640 0.222 0.000 0.259 127 D C 1.064 177.496 176.300 0.219 0.000 1.201 127 D CA -0.557 53.534 54.000 0.153 0.000 1.028 127 D CB 0.641 41.494 40.800 0.088 0.000 1.095 127 D HN 0.454 nan 8.370 nan 0.000 0.539 128 R N -0.596 120.001 120.500 0.161 0.000 2.127 128 R HA -0.171 4.302 4.340 0.222 0.000 0.238 128 R C 1.763 178.194 176.300 0.219 0.000 1.134 128 R CA 1.862 58.069 56.100 0.177 0.000 0.975 128 R CB -0.280 30.075 30.300 0.091 0.000 0.865 128 R HN 0.598 nan 8.270 nan 0.000 0.447 129 S N -1.957 113.807 115.700 0.106 0.000 2.470 129 S HA 0.122 4.726 4.470 0.222 0.000 0.225 129 S C 1.370 175.868 174.600 -0.171 0.000 1.006 129 S CA 0.566 58.774 58.200 0.013 0.000 0.934 129 S CB 0.652 63.844 63.200 -0.013 0.000 0.778 129 S HN 0.573 nan 8.310 nan 0.000 0.517 130 G N 0.026 108.629 108.800 -0.328 0.000 2.184 130 G HA2 -0.169 3.924 3.960 0.222 0.000 0.206 130 G HA3 -0.169 3.924 3.960 0.222 0.000 0.206 130 G C -0.101 174.568 174.900 -0.386 0.000 0.995 130 G CA -0.169 44.375 45.100 -0.926 0.000 0.651 130 G HN 0.628 nan 8.290 nan 0.000 0.511 131 V N 1.589 121.410 119.914 -0.156 0.000 2.439 131 V HA 0.733 4.987 4.120 0.222 0.000 0.282 131 V C 0.986 177.119 176.094 0.065 0.000 1.039 131 V CA -0.259 61.998 62.300 -0.070 0.000 0.913 131 V CB 1.436 33.222 31.823 -0.062 0.000 0.983 131 V HN 1.096 nan 8.190 nan 0.000 0.460 132 A N 4.276 127.183 122.820 0.145 0.000 2.451 132 A HA 0.435 4.888 4.320 0.222 0.000 0.266 132 A C 0.915 178.609 177.584 0.183 0.000 1.119 132 A CA 0.206 52.417 52.037 0.291 0.000 0.786 132 A CB 0.470 19.767 19.000 0.496 0.000 1.061 132 A HN 1.305 nan 8.150 nan 0.000 0.503 133 V N -0.217 119.797 119.914 0.167 0.000 3.431 133 V HA 0.598 4.852 4.120 0.222 0.000 0.253 133 V C 0.770 176.916 176.094 0.086 0.000 1.184 133 V CA 0.818 63.179 62.300 0.102 0.000 1.104 133 V CB -1.111 30.756 31.823 0.073 0.000 0.799 133 V HN 1.432 nan 8.190 nan 0.000 0.462 134 A N -0.443 122.452 122.820 0.124 0.000 2.587 134 A HA 0.990 5.443 4.320 0.222 0.000 0.293 134 A C -0.741 176.953 177.584 0.183 0.000 1.087 134 A CA -0.079 52.009 52.037 0.085 0.000 0.692 134 A CB 1.741 20.742 19.000 0.002 0.000 1.291 134 A HN 1.623 nan 8.150 nan 0.000 0.407 135 A N -0.188 122.733 122.820 0.167 0.000 2.589 135 A HA 0.656 5.109 4.320 0.222 0.000 0.296 135 A C 0.708 178.424 177.584 0.220 0.000 1.062 135 A CA 0.323 52.491 52.037 0.218 0.000 0.686 135 A CB 0.528 19.642 19.000 0.191 0.000 1.282 135 A HN 2.102 nan 8.150 nan 0.000 0.404 136 S N 0.892 116.689 115.700 0.162 0.000 2.442 136 S HA -0.152 4.451 4.470 0.222 0.000 0.236 136 S C 0.872 175.542 174.600 0.117 0.000 1.007 136 S CA 1.587 59.882 58.200 0.159 0.000 0.965 136 S CB -0.480 62.759 63.200 0.066 0.000 0.773 136 S HN 1.065 nan 8.310 nan 0.000 0.504 137 N N 1.504 120.197 118.700 -0.012 0.000 2.295 137 N HA 0.011 4.884 4.740 0.222 0.000 0.221 137 N C 1.097 176.573 175.510 -0.056 0.000 1.129 137 N CA -0.139 52.835 53.050 -0.126 0.000 0.836 137 N CB -1.004 37.294 38.487 -0.315 0.000 1.040 137 N HN 0.847 nan 8.380 nan 0.000 0.494 138 W N 0.432 121.692 121.300 -0.067 0.000 2.468 138 W HA -0.013 4.780 4.660 0.222 0.000 0.262 138 W C 0.089 176.595 176.519 -0.022 0.000 1.241 138 W CA 0.285 57.614 57.345 -0.027 0.000 1.232 138 W CB -0.490 28.968 29.460 -0.003 0.000 1.124 138 W HN 0.201 nan 8.180 nan 0.000 0.597 139 Q N 0.633 119.985 119.800 -0.747 0.000 2.319 139 Q HA 0.057 4.531 4.340 0.222 0.000 0.202 139 Q C 0.257 176.048 176.000 -0.350 0.000 0.896 139 Q CA 0.287 55.647 55.803 -0.738 0.000 0.942 139 Q CB 0.406 28.553 28.738 -0.985 0.000 1.083 139 Q HN 0.174 nan 8.270 nan 0.000 0.510 140 E N 1.622 121.678 120.200 -0.240 0.000 2.277 140 E HA 0.087 4.570 4.350 0.222 0.000 0.274 140 E C -1.767 174.783 176.600 -0.084 0.000 1.022 140 E CA -1.992 54.318 56.400 -0.150 0.000 0.853 140 E CB 0.885 30.500 29.700 -0.141 0.000 1.086 140 E HN -0.061 nan 8.360 nan 0.000 0.397 141 P HA -0.098 nan 4.420 nan 0.000 0.228 141 P C 0.838 178.142 177.300 0.007 0.000 1.151 141 P CA 1.124 64.211 63.100 -0.023 0.000 0.770 141 P CB -0.011 31.677 31.700 -0.021 0.000 0.786 142 T N -4.422 110.133 114.554 0.001 0.000 3.163 142 T HA 0.118 4.601 4.350 0.222 0.000 0.252 142 T C 0.766 175.518 174.700 0.087 0.000 1.056 142 T CA -0.354 61.778 62.100 0.053 0.000 0.947 142 T CB -0.818 68.073 68.868 0.039 0.000 1.016 142 T HN 0.045 nan 8.240 nan 0.000 0.554 143 S N 1.063 116.792 115.700 0.048 0.000 2.593 143 S HA 0.031 4.634 4.470 0.222 0.000 0.300 143 S C 0.648 175.404 174.600 0.259 0.000 1.267 143 S CA -0.566 57.678 58.200 0.074 0.000 1.065 143 S CB -0.395 62.868 63.200 0.104 0.000 0.807 143 S HN 0.304 nan 8.310 nan 0.000 0.499 144 F N 3.911 123.871 119.950 0.016 0.000 2.699 144 F HA 0.129 4.789 4.527 0.220 0.000 0.298 144 F C 1.127 176.975 175.800 0.081 0.000 1.154 144 F CA -0.526 57.491 58.000 0.030 0.000 1.457 144 F CB -1.200 37.715 39.000 -0.142 0.000 1.106 144 F HN 0.293 nan 8.300 nan 0.000 0.585 145 V N 0.689 120.759 119.914 0.259 0.000 2.485 145 V HA 0.337 4.590 4.120 0.222 0.000 0.287 145 V C 1.231 177.389 176.094 0.107 0.000 1.022 145 V CA 1.002 63.414 62.300 0.186 0.000 1.067 145 V CB 0.193 32.116 31.823 0.167 0.000 0.967 145 V HN 0.620 nan 8.190 nan 0.000 0.479 146 G N 4.134 112.972 108.800 0.063 0.000 2.194 146 G HA2 -0.214 3.879 3.960 0.222 0.000 0.236 146 G HA3 -0.214 3.879 3.960 0.222 0.000 0.236 146 G C 0.218 175.062 174.900 -0.093 0.000 0.987 146 G CA -0.098 45.000 45.100 -0.003 0.000 0.635 146 G HN 0.606 nan 8.290 nan 0.000 0.520 147 N N 1.074 119.672 118.700 -0.170 0.000 2.467 147 N HA 0.478 5.351 4.740 0.222 0.000 0.262 147 N C -0.912 174.209 175.510 -0.648 0.000 1.234 147 N CA -0.116 52.649 53.050 -0.475 0.000 0.952 147 N CB 1.053 39.090 38.487 -0.750 0.000 1.158 147 N HN 0.236 nan 8.380 nan 0.000 0.463 148 D N 0.632 120.629 120.400 -0.671 0.000 2.440 148 D HA 0.203 4.976 4.640 0.222 0.000 0.239 148 D C -0.744 175.281 176.300 -0.459 0.000 1.084 148 D CA -0.302 53.438 54.000 -0.435 0.000 0.843 148 D CB 0.167 40.838 40.800 -0.215 0.000 1.097 148 D HN 0.345 nan 8.370 nan 0.000 0.531 149 Y N 1.826 122.016 120.300 -0.183 0.000 2.660 149 Y HA 0.341 5.022 4.550 0.219 0.000 0.254 149 Y C 1.940 177.567 175.900 -0.455 0.000 1.176 149 Y CA -0.350 57.623 58.100 -0.211 0.000 1.195 149 Y CB 0.154 38.599 38.460 -0.025 0.000 1.190 149 Y HN 0.538 nan 8.280 nan 0.000 0.535 150 A N -0.395 122.130 122.820 -0.491 0.000 2.084 150 A HA -0.189 4.264 4.320 0.222 0.000 0.221 150 A C 1.225 178.364 177.584 -0.741 0.000 1.161 150 A CA 1.835 53.352 52.037 -0.866 0.000 0.653 150 A CB -0.879 17.679 19.000 -0.737 0.000 0.802 150 A HN 0.442 nan 8.150 nan 0.000 0.457 151 F N -0.896 118.992 119.950 -0.105 0.000 2.682 151 F HA 0.239 4.899 4.527 0.221 0.000 0.308 151 F C 0.785 176.521 175.800 -0.106 0.000 1.093 151 F CA -0.586 57.380 58.000 -0.056 0.000 1.244 151 F CB 0.347 39.311 39.000 -0.061 0.000 1.052 151 F HN -0.104 nan 8.300 nan 0.000 0.573 152 R N 1.501 121.935 120.500 -0.110 0.000 2.489 152 R HA -0.006 4.467 4.340 0.222 0.000 0.287 152 R C 0.644 176.756 176.300 -0.312 0.000 1.053 152 R CA 0.086 55.954 56.100 -0.387 0.000 1.036 152 R CB 0.316 30.020 30.300 -0.992 0.000 0.966 152 R HN 0.148 nan 8.270 nan 0.000 0.432 153 D N 2.147 122.356 120.400 -0.317 0.000 2.133 153 D HA -0.220 4.553 4.640 0.222 0.000 0.195 153 D C 1.774 178.007 176.300 -0.112 0.000 0.997 153 D CA 1.786 55.648 54.000 -0.229 0.000 0.840 153 D CB -0.213 40.349 40.800 -0.396 0.000 0.947 153 D HN 0.739 nan 8.370 nan 0.000 0.452 154 Y N -1.175 119.117 120.300 -0.014 0.000 2.333 154 Y HA -0.100 4.582 4.550 0.219 0.000 0.290 154 Y C 2.182 178.102 175.900 0.033 0.000 1.144 154 Y CA 0.400 58.520 58.100 0.033 0.000 1.228 154 Y CB -0.706 37.797 38.460 0.073 0.000 0.985 154 Y HN -0.049 nan 8.280 nan 0.000 0.542 155 F N 1.836 121.748 119.950 -0.064 0.000 2.094 155 F HA 0.061 4.721 4.527 0.221 0.000 0.291 155 F C 2.411 178.186 175.800 -0.042 0.000 1.109 155 F CA 1.162 59.165 58.000 0.006 0.000 1.221 155 F CB -0.340 38.620 39.000 -0.066 0.000 1.014 155 F HN -0.222 nan 8.300 nan 0.000 0.473 156 R N 0.389 120.826 120.500 -0.105 0.000 2.075 156 R HA -0.078 4.395 4.340 0.222 0.000 0.232 156 R C 2.245 178.440 176.300 -0.176 0.000 1.126 156 R CA 1.602 57.597 56.100 -0.176 0.000 0.963 156 R CB -0.654 29.626 30.300 -0.034 0.000 0.858 156 R HN 0.381 nan 8.270 nan 0.000 0.435 157 L N 0.065 121.224 121.223 -0.107 0.000 2.217 157 L HA -0.039 4.434 4.340 0.222 0.000 0.211 157 L C 2.574 179.392 176.870 -0.085 0.000 1.107 157 L CA 0.844 55.642 54.840 -0.071 0.000 0.783 157 L CB -0.586 41.459 42.059 -0.023 0.000 0.919 157 L HN 0.218 nan 8.230 nan 0.000 0.442 158 A N -0.187 122.567 122.820 -0.111 0.000 1.969 158 A HA -0.112 4.342 4.320 0.222 0.000 0.218 158 A C 2.318 179.789 177.584 -0.188 0.000 1.169 158 A CA 1.273 53.236 52.037 -0.124 0.000 0.635 158 A CB -0.566 18.374 19.000 -0.099 0.000 0.810 158 A HN 0.193 nan 8.150 nan 0.000 0.445 159 V N -0.193 119.537 119.914 -0.306 0.000 2.427 159 V HA -0.187 4.067 4.120 0.222 0.000 0.248 159 V C 2.625 178.624 176.094 -0.159 0.000 1.051 159 V CA 2.156 64.288 62.300 -0.280 0.000 1.048 159 V CB -0.678 30.898 31.823 -0.411 0.000 0.666 159 V HN 0.653 nan 8.190 nan 0.000 0.456 160 R N -0.331 120.090 120.500 -0.132 0.000 2.080 160 R HA -0.083 4.391 4.340 0.222 0.000 0.222 160 R C 1.577 177.841 176.300 -0.060 0.000 1.107 160 R CA 1.580 57.631 56.100 -0.081 0.000 0.980 160 R CB 0.020 30.282 30.300 -0.064 0.000 0.879 160 R HN 0.452 nan 8.270 nan 0.000 0.439 161 D N -2.037 118.328 120.400 -0.058 0.000 2.423 161 D HA 0.169 4.942 4.640 0.222 0.000 0.208 161 D C 0.958 177.234 176.300 -0.039 0.000 1.068 161 D CA 1.019 54.996 54.000 -0.039 0.000 0.860 161 D CB 1.262 42.047 40.800 -0.026 0.000 0.992 161 D HN 0.490 nan 8.370 nan 0.000 0.504 162 G N 1.007 109.775 108.800 -0.054 0.000 2.213 162 G HA2 -0.236 3.857 3.960 0.222 0.000 0.226 162 G HA3 -0.236 3.857 3.960 0.222 0.000 0.226 162 G C 0.229 175.103 174.900 -0.043 0.000 0.992 162 G CA 0.269 45.340 45.100 -0.049 0.000 0.632 162 G HN 0.312 nan 8.290 nan 0.000 0.511 163 M N -0.239 119.339 119.600 -0.035 0.000 2.389 163 M HA 0.595 5.208 4.480 0.222 0.000 0.291 163 M C -1.627 174.674 176.300 0.001 0.000 1.128 163 M CA 0.221 55.511 55.300 -0.017 0.000 0.942 163 M CB 1.597 34.189 32.600 -0.015 0.000 1.783 163 M HN 1.477 nan 8.290 nan 0.000 0.501 164 A N 3.292 126.128 122.820 0.028 0.000 2.610 164 A HA 0.907 5.360 4.320 0.222 0.000 0.291 164 A C -1.948 175.702 177.584 0.110 0.000 1.086 164 A CA -0.628 51.451 52.037 0.070 0.000 0.677 164 A CB 2.141 21.194 19.000 0.088 0.000 1.278 164 A HN 0.789 nan 8.150 nan 0.000 0.414 165 E N -0.131 120.165 120.200 0.160 0.000 2.308 165 E HA 0.535 5.018 4.350 0.222 0.000 0.275 165 E C -1.950 174.870 176.600 0.366 0.000 0.890 165 E CA -0.591 55.940 56.400 0.218 0.000 0.754 165 E CB 2.405 32.179 29.700 0.123 0.000 1.207 165 E HN 0.666 nan 8.360 nan 0.000 0.426 166 H N 1.248 120.522 119.070 0.340 0.000 3.026 166 H HA 0.341 5.029 4.556 0.221 0.000 0.352 166 H C -2.095 173.565 175.328 0.554 0.000 1.090 166 H CA -0.605 55.683 56.048 0.400 0.000 1.268 166 H CB 0.909 30.868 29.762 0.329 0.000 1.816 166 H HN 0.478 nan 8.280 nan 0.000 0.518 167 F N 4.148 124.105 119.950 0.011 0.000 2.410 167 F HA 0.714 5.369 4.527 0.214 0.000 0.349 167 F C -0.543 175.315 175.800 0.097 0.000 1.117 167 F CA 0.305 58.434 58.000 0.215 0.000 1.104 167 F CB 0.410 39.586 39.000 0.294 0.000 1.122 167 F HN 0.698 nan 8.300 nan 0.000 0.483 168 A N 5.914 128.801 122.820 0.112 0.000 2.599 168 A HA 0.606 5.059 4.320 0.222 0.000 0.290 168 A C -1.490 176.218 177.584 0.207 0.000 1.101 168 A CA -0.985 51.194 52.037 0.237 0.000 0.674 168 A CB 1.311 20.448 19.000 0.228 0.000 1.277 168 A HN 0.794 nan 8.150 nan 0.000 0.419 169 M N 1.448 121.172 119.600 0.207 0.000 2.211 169 M HA 0.501 5.115 4.480 0.222 0.000 0.356 169 M C 0.769 177.161 176.300 0.153 0.000 1.216 169 M CA 0.595 55.981 55.300 0.145 0.000 1.134 169 M CB 0.836 33.437 32.600 0.002 0.000 1.564 169 M HN 1.001 nan 8.290 nan 0.000 0.463 170 G N 3.264 112.172 108.800 0.180 0.000 2.432 170 G HA2 0.176 4.269 3.960 0.222 0.000 0.239 170 G HA3 0.176 4.269 3.960 0.222 0.000 0.239 170 G C 0.571 175.527 174.900 0.094 0.000 1.291 170 G CA -0.354 44.866 45.100 0.199 0.000 0.863 170 G HN 0.905 nan 8.290 nan 0.000 0.560 171 T N 1.713 116.306 114.554 0.065 0.000 2.635 171 T HA -0.189 4.294 4.350 0.222 0.000 0.267 171 T C 2.433 177.150 174.700 0.029 0.000 1.040 171 T CA 1.696 63.815 62.100 0.031 0.000 1.156 171 T CB -0.176 68.701 68.868 0.016 0.000 0.863 171 T HN 0.208 nan 8.240 nan 0.000 0.430 172 V N 1.440 121.383 119.914 0.049 0.000 2.685 172 V HA -0.023 4.230 4.120 0.222 0.000 0.244 172 V C 2.738 178.862 176.094 0.050 0.000 1.054 172 V CA 1.376 63.706 62.300 0.049 0.000 1.076 172 V CB -0.410 31.453 31.823 0.066 0.000 0.725 172 V HN 0.626 nan 8.190 nan 0.000 0.467 173 S N -0.752 114.996 115.700 0.080 0.000 2.453 173 S HA -0.169 4.434 4.470 0.222 0.000 0.231 173 S C 1.277 175.896 174.600 0.032 0.000 1.005 173 S CA 0.623 58.864 58.200 0.068 0.000 0.949 173 S CB -0.251 63.013 63.200 0.105 0.000 0.774 173 S HN 0.411 nan 8.310 nan 0.000 0.510 174 K N 0.262 120.670 120.400 0.013 0.000 3.048 174 K HA -0.156 4.297 4.320 0.222 0.000 0.274 174 K C -0.548 176.047 176.600 -0.008 0.000 1.098 174 K CA 0.902 57.162 56.287 -0.044 0.000 0.807 174 K CB -2.064 30.383 32.500 -0.089 0.000 1.217 174 K HN 0.666 nan 8.250 nan 0.000 0.477 175 R N 1.122 121.647 120.500 0.041 0.000 2.229 175 R HA 0.247 4.720 4.340 0.222 0.000 0.328 175 R C -2.139 174.210 176.300 0.081 0.000 1.009 175 R CA -1.819 54.316 56.100 0.058 0.000 0.864 175 R CB 1.092 31.414 30.300 0.037 0.000 1.085 175 R HN -0.067 nan 8.270 nan 0.000 0.453 176 P HA 0.193 nan 4.420 nan 0.000 0.275 176 P C -0.343 176.878 177.300 -0.131 0.000 1.228 176 P CA -0.125 63.032 63.100 0.095 0.000 0.786 176 P CB 1.450 33.356 31.700 0.344 0.000 0.927 177 G N 1.055 109.541 108.800 -0.524 0.000 2.506 177 G HA2 0.416 4.509 3.960 0.222 0.000 0.292 177 G HA3 0.416 4.509 3.960 0.222 0.000 0.292 177 G C -2.145 172.379 174.900 -0.627 0.000 1.425 177 G CA -0.650 44.153 45.100 -0.496 0.000 0.788 177 G HN 0.520 nan 8.290 nan 0.000 0.490 178 L N 0.935 122.125 121.223 -0.055 0.000 2.260 178 L HA 0.623 5.096 4.340 0.222 0.000 0.289 178 L C -1.037 175.801 176.870 -0.053 0.000 1.057 178 L CA -0.886 54.092 54.840 0.230 0.000 0.811 178 L CB 0.015 42.471 42.059 0.662 0.000 1.184 178 L HN 0.451 nan 8.230 nan 0.000 0.429 179 Y N 6.064 126.413 120.300 0.081 0.000 2.404 179 Y HA 0.466 5.146 4.550 0.218 0.000 0.344 179 Y C 0.077 175.960 175.900 -0.029 0.000 0.995 179 Y CA -0.238 57.826 58.100 -0.060 0.000 1.201 179 Y CB 0.629 39.004 38.460 -0.142 0.000 1.151 179 Y HN 0.412 nan 8.280 nan 0.000 0.517 180 I N 3.935 124.504 120.570 -0.002 0.000 2.389 180 I HA 0.425 4.729 4.170 0.222 0.000 0.288 180 I C -0.487 175.590 176.117 -0.067 0.000 0.999 180 I CA -0.453 60.846 61.300 -0.002 0.000 1.129 180 I CB 1.496 39.484 38.000 -0.020 0.000 1.288 180 I HN 0.566 nan 8.210 nan 0.000 0.444 181 S N 6.493 122.179 115.700 -0.023 0.000 2.570 181 S HA 0.736 5.339 4.470 0.222 0.000 0.286 181 S C -0.753 173.832 174.600 -0.026 0.000 1.099 181 S CA -1.008 57.166 58.200 -0.043 0.000 0.913 181 S CB 2.668 65.880 63.200 0.020 0.000 1.085 181 S HN 0.580 nan 8.310 nan 0.000 0.480 182 R N 0.611 121.087 120.500 -0.039 0.000 2.604 182 R HA 0.407 4.881 4.340 0.222 0.000 0.281 182 R C -0.788 175.484 176.300 -0.046 0.000 1.020 182 R CA -0.757 55.320 56.100 -0.038 0.000 0.899 182 R CB 2.322 32.602 30.300 -0.034 0.000 1.205 182 R HN 0.807 nan 8.270 nan 0.000 0.450 183 R N 1.732 122.196 120.500 -0.059 0.000 2.522 183 R HA 0.101 4.574 4.340 0.222 0.000 0.284 183 R C -0.552 175.723 176.300 -0.040 0.000 1.032 183 R CA 0.067 56.127 56.100 -0.067 0.000 1.049 183 R CB 0.572 30.824 30.300 -0.081 0.000 0.956 183 R HN 0.250 nan 8.270 nan 0.000 0.422 184 V N 5.442 125.339 119.914 -0.028 0.000 2.364 184 V HA 0.115 4.369 4.120 0.222 0.000 0.272 184 V C -0.223 175.862 176.094 -0.015 0.000 1.036 184 V CA -0.458 61.833 62.300 -0.014 0.000 0.880 184 V CB 1.340 33.164 31.823 0.001 0.000 0.991 184 V HN 0.773 nan 8.190 nan 0.000 0.460 185 D N 3.757 124.148 120.400 -0.016 0.000 2.210 185 D HA 0.587 5.360 4.640 0.222 0.000 0.249 185 D C 0.340 176.635 176.300 -0.008 0.000 1.078 185 D CA 0.224 54.215 54.000 -0.015 0.000 0.875 185 D CB 2.384 43.174 40.800 -0.017 0.000 1.175 185 D HN 0.688 nan 8.370 nan 0.000 0.440 186 G N 0.812 109.608 108.800 -0.006 0.000 2.685 186 G HA2 0.545 4.638 3.960 0.222 0.000 0.298 186 G HA3 0.545 4.638 3.960 0.222 0.000 0.298 186 G C -2.751 172.147 174.900 -0.004 0.000 1.277 186 G CA -1.511 43.587 45.100 -0.003 0.000 0.986 186 G HN 0.170 nan 8.290 nan 0.000 0.487 187 P HA 0.215 nan 4.420 nan 0.000 0.258 187 P C 0.768 178.066 177.300 -0.002 0.000 1.187 187 P CA 1.241 64.339 63.100 -0.003 0.000 0.767 187 P CB 0.533 32.232 31.700 -0.001 0.000 0.770 188 G N 2.675 111.473 108.800 -0.004 0.000 2.395 188 G HA2 0.116 4.209 3.960 0.222 0.000 0.292 188 G HA3 0.116 4.209 3.960 0.222 0.000 0.292 188 G C 0.404 175.301 174.900 -0.004 0.000 0.953 188 G CA 0.121 45.218 45.100 -0.004 0.000 1.207 188 G HN 1.001 nan 8.290 nan 0.000 0.503 189 G N -0.732 108.064 108.800 -0.007 0.000 2.333 189 G HA2 0.484 4.577 3.960 0.222 0.000 0.330 189 G HA3 0.484 4.577 3.960 0.222 0.000 0.330 189 G C -3.073 171.821 174.900 -0.011 0.000 1.465 189 G CA -0.245 44.849 45.100 -0.009 0.000 0.996 189 G HN 0.445 nan 8.290 nan 0.000 0.655 190 P HA 0.376 nan 4.420 nan 0.000 0.268 190 P C 0.687 177.987 177.300 0.000 0.000 1.205 190 P CA -0.213 62.873 63.100 -0.024 0.000 0.771 190 P CB 0.817 32.487 31.700 -0.051 0.000 0.858 191 L N 0.879 122.106 121.223 0.008 0.000 2.672 191 L HA 0.421 4.894 4.340 0.222 0.000 0.236 191 L C 1.074 177.977 176.870 0.055 0.000 1.092 191 L CA 0.462 55.319 54.840 0.027 0.000 0.887 191 L CB 0.239 42.309 42.059 0.019 0.000 1.168 191 L HN 0.673 nan 8.230 nan 0.000 0.502 192 G N -0.784 108.048 108.800 0.055 0.000 2.333 192 G HA2 0.322 4.415 3.960 0.222 0.000 0.288 192 G HA3 0.322 4.415 3.960 0.222 0.000 0.288 192 G C -1.980 172.957 174.900 0.062 0.000 1.286 192 G CA -0.503 44.662 45.100 0.109 0.000 0.865 192 G HN -0.317 nan 8.290 nan 0.000 0.506 193 V N 0.244 120.227 119.914 0.114 0.000 2.733 193 V HA 0.596 4.850 4.120 0.222 0.000 0.306 193 V C -0.801 175.322 176.094 0.050 0.000 1.084 193 V CA -0.536 61.800 62.300 0.059 0.000 0.905 193 V CB 1.720 33.589 31.823 0.076 0.000 1.010 193 V HN 0.915 nan 8.190 nan 0.000 0.424 194 I N 5.312 125.873 120.570 -0.016 0.000 2.353 194 I HA 0.668 4.971 4.170 0.222 0.000 0.293 194 I C -0.618 175.402 176.117 -0.162 0.000 0.992 194 I CA 0.063 61.322 61.300 -0.067 0.000 1.268 194 I CB 1.429 39.404 38.000 -0.043 0.000 1.387 194 I HN 0.412 nan 8.210 nan 0.000 0.478 195 V N 7.197 126.907 119.914 -0.340 0.000 2.540 195 V HA 0.813 5.066 4.120 0.222 0.000 0.302 195 V C -0.140 175.700 176.094 -0.424 0.000 1.035 195 V CA -0.682 61.297 62.300 -0.534 0.000 0.873 195 V CB 1.292 32.436 31.823 -1.133 0.000 0.992 195 V HN 0.846 nan 8.190 nan 0.000 0.428 196 A N 3.892 126.557 122.820 -0.259 0.000 2.318 196 A HA 0.690 5.144 4.320 0.222 0.000 0.317 196 A C -0.348 177.122 177.584 -0.190 0.000 1.159 196 A CA -0.691 51.250 52.037 -0.160 0.000 0.799 196 A CB 1.039 19.972 19.000 -0.112 0.000 1.194 196 A HN 0.769 nan 8.150 nan 0.000 0.479 197 K N 3.467 123.764 120.400 -0.173 0.000 2.227 197 K HA 0.503 4.956 4.320 0.222 0.000 0.280 197 K C -1.328 175.084 176.600 -0.312 0.000 1.041 197 K CA -0.329 55.737 56.287 -0.368 0.000 0.905 197 K CB 0.693 32.929 32.500 -0.440 0.000 1.068 197 K HN 0.750 nan 8.250 nan 0.000 0.470 198 L N 4.217 125.222 121.223 -0.363 0.000 2.307 198 L HA 0.384 4.857 4.340 0.222 0.000 0.284 198 L C -0.655 175.867 176.870 -0.580 0.000 1.023 198 L CA -0.425 54.153 54.840 -0.437 0.000 0.810 198 L CB 1.398 43.203 42.059 -0.424 0.000 1.231 198 L HN 0.788 nan 8.230 nan 0.000 0.423 199 E N 3.471 123.323 120.200 -0.579 0.000 2.299 199 E HA 0.292 4.775 4.350 0.222 0.000 0.265 199 E C -1.148 175.139 176.600 -0.522 0.000 0.911 199 E CA -0.517 55.631 56.400 -0.420 0.000 0.789 199 E CB 2.113 31.692 29.700 -0.201 0.000 1.246 199 E HN 0.469 nan 8.360 nan 0.000 0.427 200 F N 0.788 120.709 119.950 -0.047 0.000 2.791 200 F HA 0.155 4.813 4.527 0.219 0.000 0.308 200 F C 1.034 176.741 175.800 -0.155 0.000 1.138 200 F CA -0.282 57.660 58.000 -0.097 0.000 1.294 200 F CB 0.486 39.428 39.000 -0.096 0.000 0.975 200 F HN 0.345 nan 8.300 nan 0.000 0.512 201 D N 0.581 120.969 120.400 -0.021 0.000 2.117 201 D HA -0.149 4.624 4.640 0.222 0.000 0.197 201 D C 2.417 178.667 176.300 -0.083 0.000 0.987 201 D CA 1.572 55.544 54.000 -0.046 0.000 0.829 201 D CB -0.299 40.476 40.800 -0.042 0.000 0.961 201 D HN 0.445 nan 8.370 nan 0.000 0.460 202 G N 0.795 109.540 108.800 -0.091 0.000 2.422 202 G HA2 -0.145 3.948 3.960 0.222 0.000 0.218 202 G HA3 -0.145 3.948 3.960 0.222 0.000 0.218 202 G C 1.887 176.699 174.900 -0.147 0.000 1.140 202 G CA 0.282 45.325 45.100 -0.095 0.000 0.775 202 G HN 0.199 nan 8.290 nan 0.000 0.545 203 V N 0.557 120.342 119.914 -0.216 0.000 2.379 203 V HA -0.125 4.128 4.120 0.222 0.000 0.245 203 V C 2.679 178.277 176.094 -0.828 0.000 1.044 203 V CA 2.091 64.110 62.300 -0.468 0.000 1.036 203 V CB -0.346 31.236 31.823 -0.402 0.000 0.664 203 V HN 0.456 nan 8.190 nan 0.000 0.453 204 E N 0.366 120.235 120.200 -0.551 0.000 2.051 204 E HA -0.187 4.296 4.350 0.222 0.000 0.192 204 E C 2.316 178.844 176.600 -0.120 0.000 0.991 204 E CA 1.332 57.523 56.400 -0.347 0.000 0.799 204 E CB -0.363 29.238 29.700 -0.165 0.000 0.748 204 E HN 0.580 nan 8.360 nan 0.000 0.449 205 A N 1.628 124.388 122.820 -0.099 0.000 1.933 205 A HA -0.225 4.228 4.320 0.222 0.000 0.218 205 A C 1.734 179.318 177.584 -0.000 0.000 1.175 205 A CA 1.637 53.655 52.037 -0.032 0.000 0.628 205 A CB -0.363 18.616 19.000 -0.034 0.000 0.814 205 A HN 0.100 nan 8.150 nan 0.000 0.444 206 D N -1.306 119.074 120.400 -0.034 0.000 2.178 206 D HA -0.151 4.622 4.640 0.222 0.000 0.201 206 D C 1.474 177.909 176.300 0.225 0.000 0.980 206 D CA 0.928 54.958 54.000 0.050 0.000 0.842 206 D CB -0.203 40.605 40.800 0.014 0.000 0.948 206 D HN 0.698 nan 8.370 nan 0.000 0.472 207 W N 1.241 122.542 121.300 0.002 0.000 2.658 207 W HA 0.103 4.895 4.660 0.220 0.000 0.263 207 W C 2.235 178.741 176.519 -0.021 0.000 1.274 207 W CA -0.062 57.276 57.345 -0.012 0.000 1.343 207 W CB -0.742 28.706 29.460 -0.020 0.000 1.106 207 W HN 0.139 nan 8.180 nan 0.000 0.615 208 Q N 0.036 119.950 119.800 0.191 0.000 2.079 208 Q HA -0.063 4.411 4.340 0.222 0.000 0.200 208 Q C 2.364 178.407 176.000 0.071 0.000 0.974 208 Q CA 1.732 57.592 55.803 0.094 0.000 0.840 208 Q CB -0.526 28.243 28.738 0.051 0.000 0.898 208 Q HN 0.128 nan 8.270 nan 0.000 0.430 209 A N 1.075 123.941 122.820 0.077 0.000 2.121 209 A HA -0.154 4.299 4.320 0.222 0.000 0.218 209 A C 2.223 179.841 177.584 0.057 0.000 1.154 209 A CA 1.414 53.485 52.037 0.057 0.000 0.679 209 A CB -0.472 18.560 19.000 0.052 0.000 0.795 209 A HN 0.438 nan 8.150 nan 0.000 0.458 210 S N -1.517 114.227 115.700 0.074 0.000 2.368 210 S HA 0.216 4.819 4.470 0.222 0.000 0.224 210 S C 1.818 176.437 174.600 0.031 0.000 1.029 210 S CA 1.512 59.742 58.200 0.052 0.000 0.988 210 S CB -0.719 62.509 63.200 0.046 0.000 0.838 210 S HN 1.861 nan 8.310 nan 0.000 0.462 211 G N 1.103 109.922 108.800 0.032 0.000 2.217 211 G HA2 -0.247 3.846 3.960 0.222 0.000 0.246 211 G HA3 -0.247 3.846 3.960 0.222 0.000 0.246 211 G C -0.054 174.865 174.900 0.031 0.000 0.990 211 G CA 0.270 45.388 45.100 0.031 0.000 0.627 211 G HN 0.639 nan 8.290 nan 0.000 0.522 212 K N 1.709 122.113 120.400 0.005 0.000 2.404 212 K HA 0.465 4.918 4.320 0.222 0.000 0.257 212 K C -2.828 173.728 176.600 -0.073 0.000 1.026 212 K CA -1.983 54.292 56.287 -0.019 0.000 0.951 212 K CB 2.160 34.635 32.500 -0.042 0.000 1.203 212 K HN 0.063 nan 8.250 nan 0.000 0.446 213 P HA -0.017 nan 4.420 nan 0.000 0.266 213 P C -1.059 176.155 177.300 -0.143 0.000 1.195 213 P CA 0.003 63.036 63.100 -0.110 0.000 0.768 213 P CB 0.866 32.444 31.700 -0.202 0.000 0.838 214 A N 2.827 125.572 122.820 -0.126 0.000 2.549 214 A HA 0.768 5.221 4.320 0.222 0.000 0.297 214 A C -1.726 175.832 177.584 -0.044 0.000 1.061 214 A CA -0.518 51.329 52.037 -0.317 0.000 0.690 214 A CB 1.103 19.608 19.000 -0.824 0.000 1.287 214 A HN 0.555 nan 8.150 nan 0.000 0.402 215 Y N -1.230 119.007 120.300 -0.106 0.000 2.553 215 Y HA 0.781 5.467 4.550 0.226 0.000 0.347 215 Y C -1.055 174.802 175.900 -0.071 0.000 1.019 215 Y CA -1.629 56.475 58.100 0.007 0.000 1.032 215 Y CB 1.272 39.778 38.460 0.077 0.000 1.284 215 Y HN 0.405 nan 8.280 nan 0.000 0.466 216 V N 2.538 122.457 119.914 0.007 0.000 2.448 216 V HA 0.599 4.852 4.120 0.222 0.000 0.295 216 V C -0.261 175.676 176.094 -0.263 0.000 1.025 216 V CA -0.382 61.810 62.300 -0.180 0.000 0.859 216 V CB 1.798 33.456 31.823 -0.274 0.000 0.988 216 V HN 1.019 nan 8.190 nan 0.000 0.431 217 T N 0.359 114.806 114.554 -0.178 0.000 2.895 217 T HA 0.604 5.087 4.350 0.222 0.000 0.283 217 T C -0.385 174.224 174.700 -0.151 0.000 1.014 217 T CA -0.887 61.126 62.100 -0.146 0.000 1.037 217 T CB 1.673 70.540 68.868 -0.002 0.000 1.006 217 T HN 0.697 nan 8.240 nan 0.000 0.468 218 D N 1.360 121.688 120.400 -0.119 0.000 2.414 218 D HA 0.158 4.931 4.640 0.222 0.000 0.251 218 D C 1.045 177.402 176.300 0.094 0.000 1.252 218 D CA -0.931 53.112 54.000 0.071 0.000 0.999 218 D CB 0.623 41.474 40.800 0.084 0.000 1.093 218 D HN 0.424 nan 8.370 nan 0.000 0.515 219 R N -0.643 119.932 120.500 0.125 0.000 2.323 219 R HA 0.056 4.530 4.340 0.222 0.000 0.198 219 R C 1.265 177.603 176.300 0.065 0.000 0.988 219 R CA 0.255 56.409 56.100 0.090 0.000 1.041 219 R CB -0.275 30.079 30.300 0.090 0.000 0.926 219 R HN 0.441 nan 8.270 nan 0.000 0.476 220 R N -0.495 120.042 120.500 0.062 0.000 2.310 220 R HA 0.143 4.616 4.340 0.222 0.000 0.202 220 R C 1.164 177.480 176.300 0.025 0.000 0.933 220 R CA 0.717 56.843 56.100 0.042 0.000 1.054 220 R CB 0.237 30.564 30.300 0.045 0.000 0.985 220 R HN 0.288 nan 8.270 nan 0.000 0.489 221 G N 0.485 109.299 108.800 0.024 0.000 2.159 221 G HA2 -0.241 3.853 3.960 0.222 0.000 0.227 221 G HA3 -0.241 3.853 3.960 0.222 0.000 0.227 221 G C -0.009 174.885 174.900 -0.010 0.000 0.986 221 G CA -0.448 44.658 45.100 0.011 0.000 0.651 221 G HN 0.196 nan 8.290 nan 0.000 0.523 222 I N 1.647 122.211 120.570 -0.009 0.000 2.371 222 I HA 0.351 4.655 4.170 0.222 0.000 0.290 222 I C 1.015 177.091 176.117 -0.068 0.000 1.028 222 I CA -0.808 60.486 61.300 -0.010 0.000 1.345 222 I CB 1.618 39.650 38.000 0.053 0.000 1.407 222 I HN -0.092 nan 8.210 nan 0.000 0.501 223 V N 7.853 127.717 119.914 -0.082 0.000 2.450 223 V HA 0.008 4.261 4.120 0.222 0.000 0.281 223 V C 1.017 176.919 176.094 -0.319 0.000 1.019 223 V CA 0.420 62.634 62.300 -0.144 0.000 1.062 223 V CB 0.439 32.195 31.823 -0.111 0.000 0.979 223 V HN 0.672 nan 8.190 nan 0.000 0.477 224 L N 5.351 126.279 121.223 -0.492 0.000 2.467 224 L HA 0.440 4.913 4.340 0.222 0.000 0.213 224 L C 0.306 176.805 176.870 -0.619 0.000 1.053 224 L CA 0.591 54.950 54.840 -0.802 0.000 0.847 224 L CB 0.324 41.512 42.059 -1.451 0.000 1.075 224 L HN 0.428 nan 8.230 nan 0.000 0.479 225 I N 0.011 120.293 120.570 -0.480 0.000 2.534 225 I HA 0.349 4.652 4.170 0.222 0.000 0.288 225 I C -1.109 175.004 176.117 -0.006 0.000 1.077 225 I CA -0.122 60.998 61.300 -0.300 0.000 1.051 225 I CB 2.273 39.949 38.000 -0.540 0.000 1.234 225 I HN -0.087 nan 8.210 nan 0.000 0.425 226 T N 0.760 115.352 114.554 0.065 0.000 2.993 226 T HA 0.147 4.631 4.350 0.222 0.000 0.312 226 T C 0.626 175.435 174.700 0.180 0.000 1.115 226 T CA -0.713 61.507 62.100 0.200 0.000 1.027 226 T CB 1.777 70.710 68.868 0.108 0.000 1.116 226 T HN 0.627 nan 8.240 nan 0.000 0.464 227 S N 1.671 117.545 115.700 0.290 0.000 2.453 227 S HA 0.087 4.690 4.470 0.222 0.000 0.231 227 S C 0.622 175.227 174.600 0.008 0.000 1.005 227 S CA 0.180 58.490 58.200 0.183 0.000 0.949 227 S CB -0.525 62.832 63.200 0.262 0.000 0.774 227 S HN 0.631 nan 8.310 nan 0.000 0.510 228 L N 2.746 123.918 121.223 -0.085 0.000 2.297 228 L HA 0.381 4.854 4.340 0.222 0.000 0.277 228 L C -1.683 175.104 176.870 -0.138 0.000 1.040 228 L CA -2.088 52.605 54.840 -0.245 0.000 0.867 228 L CB 1.374 43.025 42.059 -0.680 0.000 1.244 228 L HN 0.014 nan 8.230 nan 0.000 0.433 229 P HA -0.142 nan 4.420 nan 0.000 0.220 229 P C 1.274 178.604 177.300 0.050 0.000 1.148 229 P CA 1.029 64.130 63.100 0.002 0.000 0.803 229 P CB 0.274 31.978 31.700 0.007 0.000 0.782 230 S N -2.084 113.656 115.700 0.066 0.000 2.423 230 S HA -0.110 4.493 4.470 0.222 0.000 0.231 230 S C 1.467 176.232 174.600 0.275 0.000 1.014 230 S CA 0.397 58.692 58.200 0.159 0.000 0.965 230 S CB -1.319 61.979 63.200 0.163 0.000 0.785 230 S HN 0.112 nan 8.310 nan 0.000 0.495 231 W N 2.767 124.026 121.300 -0.069 0.000 2.961 231 W HA 0.343 5.132 4.660 0.215 0.000 0.240 231 W C 1.153 177.583 176.519 -0.148 0.000 1.305 231 W CA -1.298 55.962 57.345 -0.141 0.000 1.465 231 W CB -0.804 28.524 29.460 -0.220 0.000 1.135 231 W HN 0.212 nan 8.180 nan 0.000 0.688 232 R N 0.466 121.016 120.500 0.083 0.000 2.537 232 R HA 0.090 4.563 4.340 0.222 0.000 0.280 232 R C 0.176 176.457 176.300 -0.031 0.000 1.058 232 R CA 0.160 56.187 56.100 -0.121 0.000 1.057 232 R CB -0.102 30.060 30.300 -0.229 0.000 0.973 232 R HN 0.062 nan 8.270 nan 0.000 0.438 233 F N -0.271 119.710 119.950 0.052 0.000 2.871 233 F HA -0.290 4.374 4.527 0.230 0.000 0.326 233 F C 0.187 175.936 175.800 -0.086 0.000 0.675 233 F CA 0.404 58.408 58.000 0.005 0.000 1.188 233 F CB -1.472 37.570 39.000 0.069 0.000 1.567 233 F HN 0.466 nan 8.300 nan 0.000 0.325 234 M N -0.257 119.341 119.600 -0.002 0.000 2.157 234 M HA 0.316 4.930 4.480 0.222 0.000 0.304 234 M C 1.014 177.218 176.300 -0.161 0.000 1.171 234 M CA 0.631 55.847 55.300 -0.140 0.000 1.157 234 M CB 0.397 32.819 32.600 -0.296 0.000 1.403 234 M HN 0.112 nan 8.290 nan 0.000 0.473 235 T N -0.009 114.421 114.554 -0.207 0.000 2.918 235 T HA 0.511 4.994 4.350 0.222 0.000 0.286 235 T C 0.895 175.468 174.700 -0.211 0.000 1.026 235 T CA -0.243 61.759 62.100 -0.163 0.000 1.031 235 T CB 0.930 69.728 68.868 -0.116 0.000 1.046 235 T HN 0.844 nan 8.240 nan 0.000 0.479 236 T N 0.715 115.195 114.554 -0.123 0.000 2.999 236 T HA 0.409 4.892 4.350 0.222 0.000 0.247 236 T C 0.535 175.211 174.700 -0.041 0.000 1.012 236 T CA -0.021 62.028 62.100 -0.085 0.000 1.048 236 T CB 0.119 69.002 68.868 0.026 0.000 1.020 236 T HN 0.377 nan 8.240 nan 0.000 0.478 237 K N 2.632 123.014 120.400 -0.029 0.000 2.098 237 K HA 0.494 4.947 4.320 0.222 0.000 0.258 237 K C -2.649 173.932 176.600 -0.031 0.000 0.973 237 K CA -2.479 53.799 56.287 -0.016 0.000 0.898 237 K CB 0.983 33.483 32.500 0.001 0.000 1.057 237 K HN 0.188 nan 8.250 nan 0.000 0.447 238 P HA -0.044 nan 4.420 nan 0.000 0.268 238 P C -0.204 177.085 177.300 -0.019 0.000 1.205 238 P CA -0.008 63.077 63.100 -0.026 0.000 0.771 238 P CB 0.723 32.412 31.700 -0.017 0.000 0.858 239 I N 2.334 122.890 120.570 -0.024 0.000 5.513 239 I HA 0.650 4.953 4.170 0.222 0.000 0.233 239 I C 0.292 176.401 176.117 -0.013 0.000 0.920 239 I CA 0.373 61.663 61.300 -0.018 0.000 1.843 239 I CB 0.073 38.057 38.000 -0.026 0.000 1.466 239 I HN 0.609 nan 8.210 nan 0.000 0.469 240 A N -0.589 122.222 122.820 -0.016 0.000 2.645 240 A HA 0.430 4.883 4.320 0.222 0.000 0.291 240 A C 0.111 177.686 177.584 -0.015 0.000 1.030 240 A CA 0.279 52.309 52.037 -0.012 0.000 0.566 240 A CB -0.265 18.732 19.000 -0.005 0.000 1.527 240 A HN 0.366 nan 8.150 nan 0.000 0.684 241 E N -0.860 119.333 120.200 -0.011 0.000 2.279 241 E HA 0.069 4.552 4.350 0.222 0.000 0.199 241 E C 0.765 177.360 176.600 -0.009 0.000 0.893 241 E CA 0.752 57.145 56.400 -0.012 0.000 0.978 241 E CB 0.158 29.852 29.700 -0.011 0.000 0.964 241 E HN 0.677 nan 8.360 nan 0.000 0.486 242 D N 0.002 120.399 120.400 -0.004 0.000 2.379 242 D HA -0.103 4.670 4.640 0.222 0.000 0.243 242 D C 0.994 177.296 176.300 0.003 0.000 1.088 242 D CA 0.337 54.337 54.000 -0.001 0.000 0.925 242 D CB 0.130 40.931 40.800 0.001 0.000 0.888 242 D HN 0.038 nan 8.370 nan 0.000 0.529 243 R N -0.665 119.835 120.500 0.001 0.000 2.469 243 R HA 0.290 4.763 4.340 0.222 0.000 0.250 243 R C 2.024 178.324 176.300 0.001 0.000 0.909 243 R CA -0.135 55.968 56.100 0.006 0.000 1.050 243 R CB -0.007 30.299 30.300 0.009 0.000 1.256 243 R HN 0.234 nan 8.270 nan 0.000 0.550 244 L N 0.379 121.596 121.223 -0.010 0.000 2.093 244 L HA -0.059 4.414 4.340 0.222 0.000 0.208 244 L C 2.455 179.311 176.870 -0.024 0.000 1.085 244 L CA 1.722 56.548 54.840 -0.023 0.000 0.755 244 L CB -0.408 41.632 42.059 -0.032 0.000 0.904 244 L HN 0.096 nan 8.230 nan 0.000 0.435 245 A N -0.038 122.774 122.820 -0.014 0.000 1.898 245 A HA 0.002 4.455 4.320 0.222 0.000 0.214 245 A C -0.069 177.518 177.584 0.005 0.000 1.183 245 A CA 0.820 52.852 52.037 -0.009 0.000 0.622 245 A CB -1.643 17.352 19.000 -0.008 0.000 0.824 245 A HN 0.230 nan 8.150 nan 0.000 0.444 246 P HA -0.177 nan 4.420 nan 0.000 0.217 246 P C 1.260 178.588 177.300 0.048 0.000 1.151 246 P CA 1.148 64.266 63.100 0.029 0.000 0.849 246 P CB -0.110 31.607 31.700 0.029 0.000 0.787 247 I N -1.359 119.234 120.570 0.038 0.000 2.333 247 I HA -0.160 4.143 4.170 0.222 0.000 0.246 247 I C 2.557 178.699 176.117 0.042 0.000 1.106 247 I CA 1.130 62.460 61.300 0.051 0.000 1.411 247 I CB -0.306 37.712 38.000 0.030 0.000 1.082 247 I HN -0.163 nan 8.210 nan 0.000 0.420 248 R N 0.446 120.949 120.500 0.005 0.000 2.081 248 R HA -0.202 4.271 4.340 0.222 0.000 0.235 248 R C 2.188 178.511 176.300 0.039 0.000 1.131 248 R CA 1.514 57.605 56.100 -0.014 0.000 0.960 248 R CB -0.336 29.935 30.300 -0.047 0.000 0.856 248 R HN 0.398 nan 8.270 nan 0.000 0.436 249 E N 0.361 120.589 120.200 0.046 0.000 2.072 249 E HA -0.159 4.324 4.350 0.222 0.000 0.191 249 E C 1.962 178.625 176.600 0.105 0.000 0.985 249 E CA 1.119 57.555 56.400 0.060 0.000 0.801 249 E CB 0.040 29.764 29.700 0.040 0.000 0.750 249 E HN 0.102 nan 8.360 nan 0.000 0.452 250 S N 0.021 115.803 115.700 0.136 0.000 2.370 250 S HA -0.114 4.489 4.470 0.222 0.000 0.226 250 S C 1.771 176.564 174.600 0.322 0.000 1.033 250 S CA 1.041 59.392 58.200 0.253 0.000 1.011 250 S CB -0.139 63.210 63.200 0.248 0.000 0.852 250 S HN 0.290 nan 8.310 nan 0.000 0.457 251 L N 0.703 122.045 121.223 0.199 0.000 2.599 251 L HA 0.181 4.654 4.340 0.222 0.000 0.230 251 L C 1.043 178.006 176.870 0.156 0.000 1.141 251 L CA 0.313 55.266 54.840 0.187 0.000 0.877 251 L CB -0.399 41.723 42.059 0.104 0.000 1.009 251 L HN 0.327 nan 8.230 nan 0.000 0.447 252 Q N -0.779 119.103 119.800 0.138 0.000 2.461 252 Q HA -0.260 4.214 4.340 0.222 0.000 0.264 252 Q C -0.268 175.796 176.000 0.107 0.000 1.085 252 Q CA 0.573 56.437 55.803 0.102 0.000 1.006 252 Q CB -1.126 27.663 28.738 0.086 0.000 1.437 252 Q HN 0.315 nan 8.270 nan 0.000 0.514 253 F N -0.376 119.510 119.950 -0.108 0.000 2.359 253 F HA 0.547 5.082 4.527 0.012 0.000 0.369 253 F C 1.041 176.766 175.800 -0.126 0.000 1.084 253 F CA -0.812 57.081 58.000 -0.179 0.000 1.096 253 F CB 0.574 39.302 39.000 -0.454 0.000 1.335 253 F HN -0.030 nan 8.300 nan 0.000 0.457 254 G N 2.603 111.622 108.800 0.365 0.000 2.484 254 G HA2 -0.160 3.933 3.960 0.222 0.000 0.218 254 G HA3 -0.160 3.933 3.960 0.222 0.000 0.218 254 G C 0.192 175.127 174.900 0.058 0.000 1.130 254 G CA 0.561 45.745 45.100 0.140 0.000 0.784 254 G HN 0.616 nan 8.290 nan 0.000 0.543 255 D N 0.053 120.505 120.400 0.086 0.000 2.670 255 D HA 0.481 5.254 4.640 0.222 0.000 0.255 255 D C 0.795 176.865 176.300 -0.384 0.000 1.286 255 D CA -0.318 53.653 54.000 -0.048 0.000 0.830 255 D CB 0.636 41.512 40.800 0.127 0.000 1.065 255 D HN 0.229 nan 8.370 nan 0.000 0.486 256 A N 1.859 124.288 122.820 -0.651 0.000 2.568 256 A HA -0.032 4.421 4.320 0.222 0.000 0.273 256 A C -0.924 176.435 177.584 -0.375 0.000 0.978 256 A CA -0.538 51.086 52.037 -0.689 0.000 0.946 256 A CB -0.087 18.129 19.000 -1.307 0.000 0.842 256 A HN 0.157 nan 8.150 nan 0.000 0.484 257 P HA -0.267 nan 4.420 nan 0.000 0.216 257 P C 0.552 177.757 177.300 -0.158 0.000 0.860 257 P CA 1.000 63.996 63.100 -0.173 0.000 1.042 257 P CB -0.236 31.396 31.700 -0.113 0.000 0.716 258 L N -2.112 119.027 121.223 -0.140 0.000 4.035 258 L HA -0.204 4.269 4.340 0.222 0.000 0.490 258 L C -0.104 176.697 176.870 -0.116 0.000 1.163 258 L CA 0.276 55.050 54.840 -0.110 0.000 0.680 258 L CB -2.085 39.918 42.059 -0.093 0.000 1.409 258 L HN 0.177 nan 8.230 nan 0.000 0.786 259 L N 1.573 122.717 121.223 -0.131 0.000 2.312 259 L HA 0.426 4.899 4.340 0.222 0.000 0.281 259 L C -1.654 175.086 176.870 -0.218 0.000 1.070 259 L CA -1.910 52.836 54.840 -0.156 0.000 0.805 259 L CB 1.090 43.057 42.059 -0.153 0.000 1.174 259 L HN 0.026 nan 8.230 nan 0.000 0.434 260 P HA -0.030 nan 4.420 nan 0.000 0.267 260 P C -0.416 176.590 177.300 -0.489 0.000 1.195 260 P CA 0.056 62.971 63.100 -0.309 0.000 0.773 260 P CB 0.437 31.996 31.700 -0.235 0.000 0.837 261 L N 4.383 125.160 121.223 -0.745 0.000 2.439 261 L HA 0.170 4.643 4.340 0.222 0.000 0.269 261 L C -1.389 174.859 176.870 -1.037 0.000 1.179 261 L CA -1.553 52.547 54.840 -1.232 0.000 0.828 261 L CB -0.193 40.712 42.059 -1.923 0.000 1.106 261 L HN 0.317 nan 8.230 nan 0.000 0.467 262 P HA 0.075 nan 4.420 nan 0.000 0.244 262 P C -1.136 176.177 177.300 0.023 0.000 1.723 262 P CA 0.206 63.104 63.100 -0.337 0.000 1.110 262 P CB -0.430 31.167 31.700 -0.172 0.000 1.972 263 F N 1.288 121.148 119.950 -0.149 0.000 2.467 263 F HA 0.634 5.298 4.527 0.228 0.000 0.336 263 F C 1.172 176.955 175.800 -0.027 0.000 1.123 263 F CA -1.464 56.499 58.000 -0.061 0.000 0.964 263 F CB 1.165 40.125 39.000 -0.066 0.000 1.136 263 F HN 0.053 nan 8.300 nan 0.000 0.447 264 R N 0.545 121.159 120.500 0.190 0.000 2.856 264 R HA 0.796 5.270 4.340 0.222 0.000 0.258 264 R C 0.539 176.886 176.300 0.077 0.000 1.066 264 R CA -0.596 55.567 56.100 0.105 0.000 1.045 264 R CB -0.280 nan 30.300 nan 0.000 1.178 264 R HN 1.126 nan 8.270 nan 0.000 0.499 265 K N 0.741 121.172 120.400 0.052 0.000 3.834 265 K HA -0.114 4.339 4.320 0.222 0.000 0.276 265 K C 0.167 176.782 176.600 0.025 0.000 0.850 265 K CA 1.535 57.842 56.287 0.033 0.000 0.704 265 K CB -2.359 30.155 32.500 0.024 0.000 1.644 265 K HN 0.689 nan 8.250 nan 0.000 0.440 266 I N 0.945 121.535 120.570 0.034 0.000 2.587 266 I HA 0.365 4.668 4.170 0.222 0.000 0.284 266 I C 1.146 177.271 176.117 0.013 0.000 1.134 266 I CA 0.997 62.310 61.300 0.022 0.000 1.410 266 I CB 0.899 38.929 38.000 0.049 0.000 1.392 266 I HN 0.693 nan 8.210 nan 0.000 0.545 267 E N 6.270 126.471 120.200 0.002 0.000 2.267 267 E HA 0.688 5.171 4.350 0.222 0.000 0.248 267 E C -0.100 176.500 176.600 -0.002 0.000 0.899 267 E CA -0.690 55.711 56.400 0.001 0.000 0.764 267 E CB 1.438 nan 29.700 nan 0.000 1.227 267 E HN 0.820 nan 8.360 nan 0.000 0.421 268 A N 2.707 125.528 122.820 0.002 0.000 2.507 268 A HA 0.611 5.064 4.320 0.222 0.000 0.235 268 A C 0.538 178.121 177.584 -0.002 0.000 1.070 268 A CA 0.049 52.087 52.037 0.001 0.000 0.768 268 A CB 0.305 19.308 19.000 0.005 0.000 1.011 268 A HN 0.702 nan 8.150 nan 0.000 0.502 269 R N 1.109 121.606 120.500 -0.004 0.000 2.832 269 R HA 0.392 4.866 4.340 0.222 0.000 0.271 269 R C -2.025 174.273 176.300 -0.004 0.000 0.996 269 R CA -1.831 54.266 56.100 -0.005 0.000 0.977 269 R CB 0.839 31.135 30.300 -0.007 0.000 1.168 269 R HN 0.411 nan 8.270 nan 0.000 0.482 270 P HA -0.167 nan 4.420 nan 0.000 0.221 270 P C -0.172 177.125 177.300 -0.005 0.000 1.141 270 P CA 1.309 64.407 63.100 -0.003 0.000 0.794 270 P CB 0.227 31.925 31.700 -0.004 0.000 0.764 271 D N -1.560 118.836 120.400 -0.006 0.000 2.123 271 D HA -0.056 4.717 4.640 0.222 0.000 0.196 271 D C 1.854 178.149 176.300 -0.008 0.000 0.992 271 D CA 2.096 56.091 54.000 -0.008 0.000 0.833 271 D CB -0.540 40.254 40.800 -0.011 0.000 0.954 271 D HN 0.219 nan 8.370 nan 0.000 0.455 272 G N -0.568 108.229 108.800 -0.006 0.000 2.284 272 G HA2 -0.310 3.784 3.960 0.222 0.000 0.230 272 G HA3 -0.310 3.784 3.960 0.222 0.000 0.230 272 G C 0.775 175.670 174.900 -0.009 0.000 1.021 272 G CA 0.543 45.639 45.100 -0.006 0.000 0.619 272 G HN 0.568 nan 8.290 nan 0.000 0.510 273 S N -0.366 115.326 115.700 -0.012 0.000 2.602 273 S HA 0.734 5.337 4.470 0.222 0.000 0.257 273 S C 0.266 174.858 174.600 -0.012 0.000 1.250 273 S CA 0.838 59.029 58.200 -0.016 0.000 0.986 273 S CB 1.550 64.739 63.200 -0.019 0.000 1.040 273 S HN 1.260 nan 8.310 nan 0.000 0.562 274 S N -0.581 115.108 115.700 -0.017 0.000 2.543 274 S HA 0.643 5.247 4.470 0.222 0.000 0.273 274 S C -0.218 174.368 174.600 -0.024 0.000 1.152 274 S CA -0.289 57.900 58.200 -0.019 0.000 0.910 274 S CB 1.220 64.408 63.200 -0.020 0.000 1.105 274 S HN 1.204 nan 8.310 nan 0.000 0.465 275 T N 1.652 116.194 114.554 -0.020 0.000 2.904 275 T HA 0.778 5.261 4.350 0.222 0.000 0.290 275 T C -0.379 174.301 174.700 -0.033 0.000 1.018 275 T CA 0.011 62.100 62.100 -0.018 0.000 1.075 275 T CB 0.224 nan 68.868 nan 0.000 0.986 275 T HN 0.608 nan 8.240 nan 0.000 0.523 276 L N 1.608 122.815 121.223 -0.027 0.000 2.592 276 L HA 0.447 4.921 4.340 0.222 0.000 0.258 276 L C -1.986 174.895 176.870 0.018 0.000 0.926 276 L CA -0.854 53.946 54.840 -0.067 0.000 0.885 276 L CB 2.460 44.383 42.059 -0.227 0.000 1.380 276 L HN 0.563 nan 8.230 nan 0.000 0.415 277 D N 4.077 124.499 120.400 0.036 0.000 2.381 277 D HA 0.739 5.512 4.640 0.222 0.000 0.235 277 D C -0.794 175.623 176.300 0.196 0.000 1.068 277 D CA 0.121 54.191 54.000 0.115 0.000 0.832 277 D CB 2.067 42.916 40.800 0.082 0.000 1.101 277 D HN 0.672 nan 8.370 nan 0.000 0.515 278 A N 1.269 124.289 122.820 0.333 0.000 2.449 278 A HA 0.785 5.238 4.320 0.222 0.000 0.302 278 A C -0.622 177.225 177.584 0.439 0.000 1.048 278 A CA -0.693 51.599 52.037 0.424 0.000 0.708 278 A CB 1.174 20.463 19.000 0.480 0.000 1.274 278 A HN 0.550 nan 8.150 nan 0.000 0.410 279 L N 0.106 121.546 121.223 0.361 0.000 2.334 279 L HA 0.933 5.406 4.340 0.222 0.000 0.275 279 L C 1.207 178.306 176.870 0.382 0.000 1.036 279 L CA -0.225 54.805 54.840 0.317 0.000 0.807 279 L CB 0.067 nan 42.059 nan 0.000 1.231 279 L HN 2.785 nan 8.230 nan 0.000 0.438 280 L N 0.634 122.026 121.223 0.282 0.000 3.573 280 L HA -0.080 4.393 4.340 0.222 0.000 0.578 280 L C -0.357 176.629 176.870 0.194 0.000 1.299 280 L CA 0.581 55.540 54.840 0.197 0.000 0.914 280 L CB -2.957 nan 42.059 nan 0.000 1.563 280 L HN 0.934 nan 8.230 nan 0.000 0.860 281 P HA 0.217 nan 4.420 nan 0.000 0.218 281 P C 1.085 178.432 177.300 0.079 0.000 1.148 281 P CA 1.875 65.042 63.100 0.111 0.000 0.822 281 P CB 0.235 31.940 31.700 0.009 0.000 0.784 282 G N -1.801 107.034 108.800 0.059 0.000 2.753 282 G HA2 0.583 4.676 3.960 0.222 0.000 0.282 282 G HA3 0.583 4.676 3.960 0.222 0.000 0.282 282 G C -0.964 173.973 174.900 0.061 0.000 1.512 282 G CA 0.408 45.541 45.100 0.055 0.000 1.076 282 G HN 0.356 nan 8.290 nan 0.000 0.545 283 D N 0.074 120.516 120.400 0.069 0.000 8.351 283 D HA 0.237 5.011 4.640 0.222 0.000 0.322 283 D C 0.355 176.716 176.300 0.103 0.000 2.646 283 D CA 0.456 54.504 54.000 0.080 0.000 2.079 283 D CB -0.653 nan 40.800 nan 0.000 1.165 283 D HN 0.948 nan 8.370 nan 0.000 1.064 284 S N -2.185 113.582 115.700 0.112 0.000 3.853 284 S HA 0.777 5.380 4.470 0.222 0.000 0.186 284 S C 0.498 175.166 174.600 0.114 0.000 0.956 284 S CA 0.970 59.225 58.200 0.092 0.000 1.468 284 S CB 1.410 64.647 63.200 0.062 0.000 0.854 284 S HN 1.121 nan 8.310 nan 0.000 0.807 285 T N 0.937 115.550 114.554 0.097 0.000 2.932 285 T HA 0.805 5.288 4.350 0.222 0.000 0.289 285 T C -1.446 173.306 174.700 0.087 0.000 1.039 285 T CA -0.259 61.914 62.100 0.122 0.000 1.024 285 T CB 1.534 70.454 68.868 0.087 0.000 1.090 285 T HN 0.605 nan 8.240 nan 0.000 0.496 286 A N 1.210 124.092 122.820 0.103 0.000 2.549 286 A HA 0.825 5.278 4.320 0.222 0.000 0.297 286 A C -0.538 176.905 177.584 -0.236 0.000 1.061 286 A CA -0.668 51.265 52.037 -0.174 0.000 0.690 286 A CB 1.188 19.898 19.000 -0.482 0.000 1.287 286 A HN 1.081 nan 8.150 nan 0.000 0.402 287 A N 1.023 123.666 122.820 -0.295 0.000 2.450 287 A HA 0.647 5.101 4.320 0.222 0.000 0.255 287 A C -0.850 176.460 177.584 -0.457 0.000 1.096 287 A CA 0.488 52.393 52.037 -0.221 0.000 0.778 287 A CB -0.529 18.380 19.000 -0.152 0.000 1.031 287 A HN 0.788 nan 8.150 nan 0.000 0.494 288 F N 0.829 120.749 119.950 -0.050 0.000 2.588 288 F HA 0.481 5.143 4.527 0.224 0.000 0.310 288 F C -0.247 175.506 175.800 -0.078 0.000 1.082 288 F CA -0.770 57.194 58.000 -0.059 0.000 0.929 288 F CB 2.074 41.033 39.000 -0.068 0.000 1.254 288 F HN 0.477 nan 8.300 nan 0.000 0.455 289 L N 3.773 125.076 121.223 0.134 0.000 2.276 289 L HA 0.516 4.989 4.340 0.222 0.000 0.286 289 L C -0.208 176.682 176.870 0.033 0.000 1.061 289 L CA -0.164 54.706 54.840 0.050 0.000 0.807 289 L CB 0.733 42.803 42.059 0.020 0.000 1.177 289 L HN 0.650 nan 8.230 nan 0.000 0.429 290 R N 4.613 125.103 120.500 -0.017 0.000 2.460 290 R HA 0.751 5.224 4.340 0.222 0.000 0.303 290 R C -1.269 175.001 176.300 -0.049 0.000 0.968 290 R CA -0.636 55.436 56.100 -0.048 0.000 0.889 290 R CB 1.307 31.566 30.300 -0.069 0.000 1.123 290 R HN 0.629 nan 8.270 nan 0.000 0.455 291 V N -0.200 119.669 119.914 -0.075 0.000 3.046 291 V HA 0.678 4.931 4.120 0.222 0.000 0.316 291 V C -0.782 175.249 176.094 -0.105 0.000 1.104 291 V CA -0.931 61.323 62.300 -0.076 0.000 1.006 291 V CB 2.046 33.826 31.823 -0.071 0.000 1.058 291 V HN 0.826 nan 8.190 nan 0.000 0.440 292 E N -0.117 120.033 120.200 -0.082 0.000 2.292 292 E HA 0.689 5.172 4.350 0.222 0.000 0.272 292 E C -1.279 175.282 176.600 -0.066 0.000 0.881 292 E CA -0.374 55.977 56.400 -0.082 0.000 0.754 292 E CB 2.376 32.050 29.700 -0.044 0.000 1.201 292 E HN 0.995 nan 8.360 nan 0.000 0.425 293 T N 2.447 116.959 114.554 -0.071 0.000 2.923 293 T HA 0.417 4.900 4.350 0.222 0.000 0.311 293 T C -1.135 173.553 174.700 -0.020 0.000 1.183 293 T CA -0.766 61.309 62.100 -0.042 0.000 1.020 293 T CB 0.837 69.676 68.868 -0.049 0.000 1.165 293 T HN 0.274 nan 8.240 nan 0.000 0.482 294 M N 3.520 123.123 119.600 0.005 0.000 2.211 294 M HA 0.329 4.942 4.480 0.222 0.000 0.356 294 M C -0.124 176.205 176.300 0.049 0.000 1.216 294 M CA -0.522 54.797 55.300 0.033 0.000 1.134 294 M CB 1.133 33.752 32.600 0.032 0.000 1.564 294 M HN 0.365 nan 8.290 nan 0.000 0.463 295 V N 6.830 126.800 119.914 0.094 0.000 2.415 295 V HA 0.120 4.374 4.120 0.222 0.000 0.267 295 V C -1.765 174.372 176.094 0.072 0.000 1.042 295 V CA -1.257 61.112 62.300 0.116 0.000 1.000 295 V CB -0.114 31.846 31.823 0.229 0.000 1.015 295 V HN 0.638 nan 8.190 nan 0.000 0.478 296 P HA 0.007 nan 4.420 nan 0.000 0.266 296 P C 0.650 177.958 177.300 0.013 0.000 1.195 296 P CA 0.564 63.681 63.100 0.028 0.000 0.768 296 P CB 0.924 32.642 31.700 0.029 0.000 0.838 297 S N -0.505 115.189 115.700 -0.010 0.000 3.228 297 S HA -0.123 4.480 4.470 0.222 0.000 0.282 297 S C 0.402 174.951 174.600 -0.086 0.000 1.286 297 S CA 1.615 59.795 58.200 -0.033 0.000 1.066 297 S CB -1.803 61.386 63.200 -0.018 0.000 1.277 297 S HN 1.054 nan 8.310 nan 0.000 0.661 298 T N -0.770 113.723 114.554 -0.101 0.000 2.838 298 T HA 0.575 5.058 4.350 0.222 0.000 0.292 298 T C 0.117 174.732 174.700 -0.140 0.000 1.113 298 T CA -0.311 61.651 62.100 -0.230 0.000 1.008 298 T CB 1.364 70.011 68.868 -0.367 0.000 1.259 298 T HN 0.340 nan 8.240 nan 0.000 0.520 299 N N -0.735 117.849 118.700 -0.192 0.000 2.279 299 N HA 0.118 4.991 4.740 0.222 0.000 0.226 299 N C -0.788 174.805 175.510 0.137 0.000 1.126 299 N CA -0.762 52.275 53.050 -0.022 0.000 0.846 299 N CB 0.335 38.822 38.487 -0.000 0.000 1.050 299 N HN 0.404 nan 8.380 nan 0.000 0.502 300 W N 1.813 123.116 121.300 0.005 0.000 2.283 300 W HA 0.432 5.227 4.660 0.226 0.000 0.341 300 W C 0.689 177.196 176.519 -0.020 0.000 1.206 300 W CA -1.022 56.312 57.345 -0.018 0.000 1.294 300 W CB 0.664 30.102 29.460 -0.036 0.000 1.154 300 W HN -0.030 nan 8.180 nan 0.000 0.613 301 R N 2.327 122.942 120.500 0.191 0.000 2.599 301 R HA 0.594 5.068 4.340 0.222 0.000 0.295 301 R C -1.516 174.772 176.300 -0.020 0.000 0.963 301 R CA -0.828 55.312 56.100 0.067 0.000 0.883 301 R CB 1.579 31.904 30.300 0.041 0.000 1.171 301 R HN 0.623 nan 8.270 nan 0.000 0.450 302 L N 2.965 124.146 121.223 -0.069 0.000 2.317 302 L HA 0.493 4.966 4.340 0.222 0.000 0.281 302 L C -0.985 175.708 176.870 -0.295 0.000 1.024 302 L CA -0.233 54.486 54.840 -0.201 0.000 0.810 302 L CB 1.609 43.545 42.059 -0.205 0.000 1.240 302 L HN 0.706 nan 8.230 nan 0.000 0.427 303 E N 3.738 123.620 120.200 -0.530 0.000 2.248 303 E HA 0.387 4.870 4.350 0.222 0.000 0.267 303 E C -1.580 174.601 176.600 -0.697 0.000 0.877 303 E CA -0.669 55.360 56.400 -0.617 0.000 0.759 303 E CB 2.331 31.594 29.700 -0.728 0.000 1.182 303 E HN 0.493 nan 8.360 nan 0.000 0.418 304 Q N 2.987 122.539 119.800 -0.415 0.000 2.356 304 Q HA 0.468 4.941 4.340 0.222 0.000 0.270 304 Q C -1.537 174.361 176.000 -0.170 0.000 1.058 304 Q CA -0.720 54.895 55.803 -0.313 0.000 0.802 304 Q CB 1.359 29.930 28.738 -0.278 0.000 1.303 304 Q HN 0.504 nan 8.270 nan 0.000 0.444 305 L N 2.152 123.300 121.223 -0.125 0.000 2.287 305 L HA 0.468 4.941 4.340 0.222 0.000 0.287 305 L C -0.467 176.433 176.870 0.050 0.000 1.022 305 L CA -0.532 54.256 54.840 -0.087 0.000 0.814 305 L CB 1.977 43.837 42.059 -0.332 0.000 1.217 305 L HN 0.523 nan 8.230 nan 0.000 0.420 306 S N 4.333 120.139 115.700 0.177 0.000 2.433 306 S HA 0.451 5.054 4.470 0.222 0.000 0.310 306 S C -2.374 172.410 174.600 0.307 0.000 1.097 306 S CA -1.268 57.050 58.200 0.196 0.000 1.103 306 S CB 1.526 64.768 63.200 0.069 0.000 0.992 306 S HN 0.299 nan 8.310 nan 0.000 0.469 307 P HA 0.119 nan 4.420 nan 0.000 0.269 307 P C -0.374 176.851 177.300 -0.125 0.000 1.209 307 P CA -0.467 62.554 63.100 -0.130 0.000 0.776 307 P CB 0.442 32.099 31.700 -0.071 0.000 0.876 308 L N 0.000 121.092 121.223 -0.218 0.000 2.949 308 L HA 0.000 4.473 4.340 0.222 0.000 0.249 308 L CA 0.000 54.760 54.840 -0.133 0.000 0.813 308 L CB 0.000 41.983 42.059 -0.126 0.000 0.961 308 L HN 0.000 nan 8.230 nan 0.000 0.502