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 2irv_1_B DATA FIRST_RESID 93 DATA SEQUENCE AGPVTWVMMI ACVVVFIAMQ ILGDQEVMLW LAWPFDPTLK FEFWRYFTHA DATA SEQUENCE LMHFSLMHIL FNLLWWWYLG GAVEKRLGSG KLIVITLISA LLSGYVQQKF DATA SEQUENCE SGPWFGGLSG VVYALMGYVW LRGERDPQSG IYLQRGLIIF ALIWIVAGWF DATA SEQUENCE DLFGMSMANG AHIAGLAVGL AMAFVDSLN 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 93 A HA 0.000 nan 4.320 nan 0.000 0.244 93 A C 0.000 177.507 177.584 -0.128 0.000 1.274 93 A CA 0.000 51.891 52.037 -0.243 0.000 0.836 93 A CB 0.000 18.535 19.000 -0.775 0.000 0.831 94 G N -0.569 108.306 108.800 0.124 0.000 2.453 94 G HA2 0.350 4.310 3.960 0.000 0.000 0.665 94 G HA3 0.350 4.310 3.960 0.000 0.000 0.665 94 G C -1.913 173.137 174.900 0.250 0.000 1.411 94 G CA 0.083 45.250 45.100 0.112 0.000 0.889 94 G HN 0.332 nan 8.290 nan 0.000 0.651 95 P HA -0.106 nan 4.420 nan 0.000 0.215 95 P C 2.020 179.458 177.300 0.230 0.000 1.157 95 P CA 1.922 65.146 63.100 0.207 0.000 0.868 95 P CB 0.123 31.890 31.700 0.112 0.000 0.788 96 V N 0.480 120.497 119.914 0.171 0.000 2.343 96 V HA -0.208 3.912 4.120 0.000 0.000 0.247 96 V C 2.741 179.023 176.094 0.313 0.000 1.051 96 V CA 2.655 65.077 62.300 0.203 0.000 1.036 96 V CB -2.014 29.905 31.823 0.160 0.000 0.654 96 V HN 0.191 nan 8.190 nan 0.000 0.451 97 T N -1.377 113.310 114.554 0.223 0.000 2.684 97 T HA -0.260 4.090 4.350 0.000 0.000 0.267 97 T C 1.518 176.404 174.700 0.310 0.000 1.036 97 T CA 2.068 64.301 62.100 0.220 0.000 1.148 97 T CB -0.393 68.327 68.868 -0.247 0.000 0.863 97 T HN 0.590 nan 8.240 nan 0.000 0.436 98 W N 0.783 122.223 121.300 0.233 0.000 2.381 98 W HA -0.055 4.605 4.660 -0.000 0.000 0.301 98 W C 2.473 179.089 176.519 0.161 0.000 1.205 98 W CA 0.216 57.695 57.345 0.223 0.000 1.285 98 W CB -0.672 28.881 29.460 0.157 0.000 1.133 98 W HN -0.011 nan 8.180 nan 0.000 0.521 99 V N 0.300 120.431 119.914 0.361 0.000 2.343 99 V HA -0.365 3.755 4.120 0.000 0.000 0.247 99 V C 2.095 178.260 176.094 0.119 0.000 1.051 99 V CA 2.055 64.481 62.300 0.210 0.000 1.036 99 V CB -0.906 31.007 31.823 0.150 0.000 0.654 99 V HN 0.172 nan 8.190 nan 0.000 0.451 100 M N -0.692 118.958 119.600 0.084 0.000 2.117 100 M HA -0.152 4.328 4.480 0.000 0.000 0.262 100 M C 2.025 178.203 176.300 -0.204 0.000 1.065 100 M CA 1.971 57.164 55.300 -0.178 0.000 1.114 100 M CB -0.494 31.760 32.600 -0.578 0.000 1.361 100 M HN 0.187 nan 8.290 nan 0.000 0.408 101 M N -0.807 118.766 119.600 -0.046 0.000 2.132 101 M HA -0.173 4.307 4.480 0.000 0.000 0.263 101 M C 2.132 178.446 176.300 0.023 0.000 1.065 101 M CA 1.650 56.935 55.300 -0.024 0.000 1.122 101 M CB -0.527 32.106 32.600 0.055 0.000 1.365 101 M HN 0.328 nan 8.290 nan 0.000 0.411 102 I N -0.050 120.590 120.570 0.117 0.000 2.202 102 I HA -0.239 3.931 4.170 0.000 0.000 0.242 102 I C 2.682 178.834 176.117 0.059 0.000 1.091 102 I CA 1.164 62.536 61.300 0.120 0.000 1.368 102 I CB -0.603 37.499 38.000 0.171 0.000 1.058 102 I HN 0.232 nan 8.210 nan 0.000 0.410 103 A N -0.012 122.828 122.820 0.034 0.000 1.908 103 A HA -0.257 4.063 4.320 0.000 0.000 0.218 103 A C 2.472 180.065 177.584 0.015 0.000 1.181 103 A CA 1.976 54.021 52.037 0.014 0.000 0.627 103 A CB -1.266 17.727 19.000 -0.011 0.000 0.818 103 A HN 0.539 nan 8.150 nan 0.000 0.445 104 C N -1.386 117.903 119.300 -0.018 0.000 2.432 104 C HA -0.064 4.396 4.460 0.000 0.000 0.277 104 C C 2.784 177.801 174.990 0.044 0.000 1.249 104 C CA 1.151 60.169 59.018 0.001 0.000 1.725 104 C CB -1.182 26.496 27.740 -0.103 0.000 2.028 104 C HN 0.472 nan 8.230 nan 0.000 0.477 105 V N 0.355 120.281 119.914 0.020 0.000 2.407 105 V HA -0.170 3.950 4.120 0.000 0.000 0.248 105 V C 2.357 178.526 176.094 0.125 0.000 1.055 105 V CA 1.855 64.196 62.300 0.069 0.000 1.049 105 V CB -0.669 31.176 31.823 0.038 0.000 0.662 105 V HN 0.466 nan 8.190 nan 0.000 0.455 106 V N -0.404 119.560 119.914 0.084 0.000 2.307 106 V HA -0.202 3.918 4.120 0.000 0.000 0.245 106 V C 2.422 178.566 176.094 0.084 0.000 1.045 106 V CA 1.857 64.200 62.300 0.071 0.000 1.024 106 V CB -0.282 31.569 31.823 0.047 0.000 0.651 106 V HN 0.406 nan 8.190 nan 0.000 0.449 107 V N -0.700 119.273 119.914 0.098 0.000 2.407 107 V HA -0.249 3.871 4.120 0.000 0.000 0.248 107 V C 2.161 178.333 176.094 0.130 0.000 1.055 107 V CA 2.260 64.625 62.300 0.108 0.000 1.049 107 V CB -0.705 31.179 31.823 0.102 0.000 0.662 107 V HN 0.573 nan 8.190 nan 0.000 0.455 108 F N 0.496 120.450 119.950 0.006 0.000 2.134 108 F HA -0.142 4.385 4.527 -0.000 0.000 0.299 108 F C 2.098 177.902 175.800 0.007 0.000 1.097 108 F CA 1.497 59.493 58.000 -0.005 0.000 1.264 108 F CB -0.237 38.752 39.000 -0.020 0.000 1.001 108 F HN 0.057 nan 8.300 nan 0.000 0.479 109 I N -0.035 120.521 120.570 -0.024 0.000 2.226 109 I HA -0.300 3.870 4.170 0.000 0.000 0.245 109 I C 2.632 178.685 176.117 -0.108 0.000 1.100 109 I CA 1.196 62.434 61.300 -0.103 0.000 1.374 109 I CB -0.918 37.088 38.000 0.010 0.000 1.057 109 I HN 0.205 nan 8.210 nan 0.000 0.413 110 A N 0.573 123.374 122.820 -0.031 0.000 1.933 110 A HA -0.200 4.120 4.320 0.000 0.000 0.218 110 A C 2.321 179.894 177.584 -0.018 0.000 1.175 110 A CA 1.501 53.545 52.037 0.013 0.000 0.628 110 A CB -0.542 18.509 19.000 0.085 0.000 0.814 110 A HN 0.346 nan 8.150 nan 0.000 0.444 111 M N -0.745 118.810 119.600 -0.075 0.000 2.229 111 M HA -0.165 4.315 4.480 0.000 0.000 0.264 111 M C 2.218 178.421 176.300 -0.162 0.000 1.063 111 M CA 1.036 56.276 55.300 -0.101 0.000 1.114 111 M CB -0.225 32.305 32.600 -0.116 0.000 1.387 111 M HN 0.359 nan 8.290 nan 0.000 0.420 112 Q N 0.312 119.952 119.800 -0.267 0.000 2.083 112 Q HA 0.010 4.350 4.340 0.000 0.000 0.198 112 Q C 2.035 177.961 176.000 -0.122 0.000 0.969 112 Q CA 1.465 57.121 55.803 -0.244 0.000 0.838 112 Q CB -0.388 28.149 28.738 -0.334 0.000 0.900 112 Q HN 0.577 nan 8.270 nan 0.000 0.436 113 I N 0.186 120.702 120.570 -0.090 0.000 2.233 113 I HA -0.204 3.966 4.170 0.000 0.000 0.243 113 I C 1.952 178.056 176.117 -0.023 0.000 1.093 113 I CA 0.994 62.268 61.300 -0.042 0.000 1.380 113 I CB -0.111 37.878 38.000 -0.019 0.000 1.067 113 I HN 0.068 nan 8.210 nan 0.000 0.413 114 L N -0.018 121.198 121.223 -0.013 0.000 2.513 114 L HA 0.360 4.700 4.340 0.000 0.000 0.222 114 L C 0.807 177.649 176.870 -0.047 0.000 1.096 114 L CA 0.075 54.913 54.840 -0.004 0.000 0.857 114 L CB -0.320 41.771 42.059 0.053 0.000 1.026 114 L HN 0.385 nan 8.230 nan 0.000 0.469 115 G N 0.309 109.075 108.800 -0.056 0.000 2.712 115 G HA2 -0.186 3.774 3.960 0.000 0.000 0.686 115 G HA3 -0.186 3.774 3.960 0.000 0.000 0.686 115 G C -0.403 174.459 174.900 -0.063 0.000 1.181 115 G CA -0.399 44.664 45.100 -0.062 0.000 0.762 115 G HN 0.015 nan 8.290 nan 0.000 0.641 116 D N 0.655 121.044 120.400 -0.019 0.000 2.120 116 D HA -0.158 4.482 4.640 0.000 0.000 0.191 116 D C 2.695 178.976 176.300 -0.032 0.000 0.994 116 D CA 2.207 56.232 54.000 0.042 0.000 0.838 116 D CB -0.223 40.681 40.800 0.174 0.000 0.976 116 D HN 0.859 nan 8.370 nan 0.000 0.447 117 Q N 0.476 120.211 119.800 -0.107 0.000 2.173 117 Q HA -0.249 4.091 4.340 0.000 0.000 0.208 117 Q C 1.917 177.732 176.000 -0.308 0.000 0.989 117 Q CA 1.595 57.260 55.803 -0.231 0.000 0.872 117 Q CB -0.319 28.241 28.738 -0.297 0.000 0.909 117 Q HN 0.156 nan 8.270 nan 0.000 0.420 118 E N 1.050 121.053 120.200 -0.329 0.000 2.058 118 E HA -0.140 4.210 4.350 0.000 0.000 0.194 118 E C 1.990 178.073 176.600 -0.862 0.000 0.997 118 E CA 1.461 57.525 56.400 -0.560 0.000 0.801 118 E CB -0.132 29.297 29.700 -0.451 0.000 0.746 118 E HN 0.278 nan 8.360 nan 0.000 0.450 119 V N 0.486 120.126 119.914 -0.457 0.000 2.358 119 V HA -0.277 3.843 4.120 0.000 0.000 0.246 119 V C 2.321 178.395 176.094 -0.033 0.000 1.047 119 V CA 2.051 64.254 62.300 -0.162 0.000 1.035 119 V CB -0.514 31.342 31.823 0.056 0.000 0.658 119 V HN 0.362 nan 8.190 nan 0.000 0.452 120 M N -0.813 118.773 119.600 -0.024 0.000 2.358 120 M HA -0.148 4.332 4.480 0.000 0.000 0.264 120 M C 2.092 178.504 176.300 0.185 0.000 1.064 120 M CA 1.663 57.043 55.300 0.132 0.000 1.093 120 M CB -0.467 32.222 32.600 0.149 0.000 1.401 120 M HN 0.280 nan 8.290 nan 0.000 0.440 121 L N -1.148 120.036 121.223 -0.065 0.000 2.201 121 L HA -0.173 4.168 4.340 0.000 0.000 0.212 121 L C 2.172 179.214 176.870 0.286 0.000 1.105 121 L CA 0.896 55.762 54.840 0.043 0.000 0.775 121 L CB -0.359 41.537 42.059 -0.272 0.000 0.913 121 L HN 0.504 nan 8.230 nan 0.000 0.440 122 W N -0.706 120.743 121.300 0.249 0.000 2.588 122 W HA 0.110 4.770 4.660 -0.000 0.000 0.277 122 W C 1.967 178.639 176.519 0.255 0.000 1.221 122 W CA 0.268 57.751 57.345 0.231 0.000 1.355 122 W CB -0.396 29.156 29.460 0.154 0.000 1.083 122 W HN 0.069 nan 8.180 nan 0.000 0.581 123 L N -0.275 121.207 121.223 0.432 0.000 2.638 123 L HA 0.379 4.719 4.340 0.000 0.000 0.232 123 L C 1.235 178.249 176.870 0.240 0.000 1.099 123 L CA -0.214 54.822 54.840 0.328 0.000 0.883 123 L CB -0.845 41.374 42.059 0.267 0.000 1.136 123 L HN -0.308 nan 8.230 nan 0.000 0.492 124 A N 0.225 123.200 122.820 0.258 0.000 2.406 124 A HA -0.040 4.280 4.320 0.000 0.000 0.243 124 A C -0.278 177.349 177.584 0.071 0.000 1.082 124 A CA -0.334 51.812 52.037 0.182 0.000 0.786 124 A CB 0.093 19.286 19.000 0.321 0.000 1.029 124 A HN 0.325 nan 8.150 nan 0.000 0.495 125 W N 1.790 122.937 121.300 -0.255 0.000 2.293 125 W HA 0.152 4.812 4.660 0.000 0.000 0.342 125 W C -2.558 173.767 176.519 -0.323 0.000 1.274 125 W CA -1.521 55.650 57.345 -0.290 0.000 1.290 125 W CB -0.023 29.283 29.460 -0.257 0.000 1.176 125 W HN 0.410 nan 8.180 nan 0.000 0.570 126 P HA -0.201 nan 4.420 nan 0.000 0.257 126 P C -0.034 177.126 177.300 -0.234 0.000 1.162 126 P CA 0.963 63.735 63.100 -0.547 0.000 0.762 126 P CB -0.350 30.957 31.700 -0.656 0.000 0.753 127 F N 0.694 120.513 119.950 -0.218 0.000 2.678 127 F HA 0.469 4.996 4.527 0.000 0.000 0.305 127 F C 0.141 175.876 175.800 -0.107 0.000 1.090 127 F CA -0.382 57.461 58.000 -0.261 0.000 1.272 127 F CB 0.354 39.046 39.000 -0.514 0.000 1.060 127 F HN 0.091 nan 8.300 nan 0.000 0.576 128 D N 1.485 121.755 120.400 -0.216 0.000 2.837 128 D HA 0.165 4.806 4.640 0.000 0.000 0.220 128 D C -2.209 173.992 176.300 -0.164 0.000 1.236 128 D CA -1.677 52.269 54.000 -0.090 0.000 0.838 128 D CB 2.899 43.687 40.800 -0.020 0.000 1.647 128 D HN -0.274 nan 8.370 nan 0.000 0.486 129 P HA -0.186 nan 4.420 nan 0.000 0.218 129 P C 1.212 178.437 177.300 -0.126 0.000 1.146 129 P CA 1.537 64.574 63.100 -0.106 0.000 0.820 129 P CB -0.201 31.470 31.700 -0.048 0.000 0.778 130 T N -3.219 111.276 114.554 -0.097 0.000 3.072 130 T HA 0.008 4.358 4.350 0.000 0.000 0.266 130 T C 1.624 176.249 174.700 -0.126 0.000 1.127 130 T CA 0.528 62.588 62.100 -0.065 0.000 1.107 130 T CB -0.848 68.003 68.868 -0.027 0.000 0.910 130 T HN 0.122 nan 8.240 nan 0.000 0.513 131 L N -0.114 120.952 121.223 -0.261 0.000 2.667 131 L HA 0.382 4.722 4.340 0.000 0.000 0.232 131 L C 2.449 179.056 176.870 -0.438 0.000 1.138 131 L CA -0.195 54.417 54.840 -0.379 0.000 0.921 131 L CB -0.191 41.509 42.059 -0.598 0.000 1.180 131 L HN 0.191 nan 8.230 nan 0.000 0.487 132 K N 1.477 121.644 120.400 -0.389 0.000 2.074 132 K HA -0.184 4.136 4.320 0.000 0.000 0.209 132 K C 1.288 177.550 176.600 -0.563 0.000 1.048 132 K CA 1.908 57.884 56.287 -0.518 0.000 0.926 132 K CB -0.062 32.038 32.500 -0.666 0.000 0.713 132 K HN 0.256 nan 8.250 nan 0.000 0.444 133 F N 1.151 121.041 119.950 -0.100 0.000 2.660 133 F HA 0.153 4.680 4.527 0.000 0.000 0.302 133 F C 0.156 175.880 175.800 -0.126 0.000 1.103 133 F CA -0.160 57.833 58.000 -0.012 0.000 1.340 133 F CB 0.477 39.503 39.000 0.044 0.000 1.048 133 F HN -0.107 nan 8.300 nan 0.000 0.551 134 E N 1.635 121.585 120.200 -0.416 0.000 2.110 134 E HA 0.006 4.356 4.350 0.000 0.000 0.300 134 E C 0.980 176.808 176.600 -1.286 0.000 1.278 134 E CA -0.281 55.397 56.400 -1.203 0.000 1.365 134 E CB -0.343 28.573 29.700 -1.308 0.000 1.283 134 E HN 0.525 nan 8.360 nan 0.000 0.490 135 F N -0.353 119.330 119.950 -0.444 0.000 2.346 135 F HA -0.195 4.332 4.527 0.000 0.000 0.301 135 F C 1.621 177.514 175.800 0.155 0.000 1.070 135 F CA 0.417 58.427 58.000 0.017 0.000 1.407 135 F CB -0.786 38.394 39.000 0.300 0.000 1.072 135 F HN 0.345 nan 8.300 nan 0.000 0.543 136 W N 1.024 122.066 121.300 -0.429 0.000 2.595 136 W HA 0.186 4.846 4.660 0.000 0.000 0.257 136 W C 1.867 178.409 176.519 0.038 0.000 1.267 136 W CA 0.247 57.547 57.345 -0.074 0.000 1.300 136 W CB -1.022 28.260 29.460 -0.297 0.000 1.120 136 W HN -0.146 nan 8.180 nan 0.000 0.618 137 R N -0.094 120.042 120.500 -0.607 0.000 2.193 137 R HA -0.131 4.209 4.340 0.000 0.000 0.229 137 R C 1.450 177.555 176.300 -0.326 0.000 1.110 137 R CA 1.467 57.279 56.100 -0.480 0.000 0.988 137 R CB -0.737 29.066 30.300 -0.828 0.000 0.871 137 R HN 0.364 nan 8.270 nan 0.000 0.458 138 Y N -1.396 118.717 120.300 -0.311 0.000 2.616 138 Y HA -0.064 4.486 4.550 0.000 0.000 0.296 138 Y C 0.907 176.605 175.900 -0.337 0.000 1.154 138 Y CA 0.386 58.136 58.100 -0.584 0.000 1.325 138 Y CB 0.241 38.115 38.460 -0.975 0.000 1.007 138 Y HN 0.015 nan 8.280 nan 0.000 0.542 139 F N -3.087 117.061 119.950 0.331 0.000 2.729 139 F HA 0.021 4.548 4.527 0.000 0.000 0.304 139 F C 2.225 177.924 175.800 -0.169 0.000 1.008 139 F CA 0.464 58.531 58.000 0.112 0.000 1.188 139 F CB -0.612 38.494 39.000 0.177 0.000 0.980 139 F HN -0.179 nan 8.300 nan 0.000 0.627 140 T N -1.914 112.753 114.554 0.188 0.000 3.051 140 T HA -0.197 4.153 4.350 0.000 0.000 0.269 140 T C 1.507 176.227 174.700 0.035 0.000 1.127 140 T CA 1.676 63.849 62.100 0.122 0.000 1.107 140 T CB -1.084 67.935 68.868 0.252 0.000 0.898 140 T HN 0.548 nan 8.240 nan 0.000 0.517 141 H N 1.383 120.561 119.070 0.179 0.000 2.456 141 H HA 0.377 4.933 4.556 0.000 0.000 0.296 141 H C 2.236 177.649 175.328 0.142 0.000 1.079 141 H CA 0.820 56.935 56.048 0.112 0.000 1.322 141 H CB -0.799 28.988 29.762 0.042 0.000 1.388 141 H HN 0.459 nan 8.280 nan 0.000 0.538 142 A N 1.357 124.017 122.820 -0.268 0.000 2.121 142 A HA 0.042 4.362 4.320 0.000 0.000 0.218 142 A C 2.146 179.670 177.584 -0.098 0.000 1.154 142 A CA 0.927 52.925 52.037 -0.066 0.000 0.679 142 A CB -0.616 18.343 19.000 -0.068 0.000 0.795 142 A HN 0.485 nan 8.150 nan 0.000 0.458 143 L N -1.011 120.164 121.223 -0.080 0.000 2.418 143 L HA 0.108 4.448 4.340 0.000 0.000 0.218 143 L C 0.626 177.440 176.870 -0.093 0.000 1.125 143 L CA 0.077 54.892 54.840 -0.043 0.000 0.835 143 L CB -0.303 41.761 42.059 0.008 0.000 0.953 143 L HN 0.389 nan 8.230 nan 0.000 0.454 144 M N -0.744 118.725 119.600 -0.219 0.000 2.188 144 M HA 0.294 4.774 4.480 0.000 0.000 0.357 144 M C -0.934 174.886 176.300 -0.801 0.000 1.204 144 M CA -0.118 54.986 55.300 -0.327 0.000 1.095 144 M CB 1.245 33.714 32.600 -0.219 0.000 1.604 144 M HN -0.035 nan 8.290 nan 0.000 0.464 145 H N 1.087 119.877 119.070 -0.465 0.000 2.768 145 H HA 0.390 4.947 4.556 0.000 0.000 0.371 145 H C -0.830 174.310 175.328 -0.314 0.000 1.151 145 H CA -0.510 55.196 56.048 -0.570 0.000 1.165 145 H CB 1.318 30.669 29.762 -0.685 0.000 1.722 145 H HN 0.576 nan 8.280 nan 0.000 0.543 146 F N 0.298 120.721 119.950 0.788 0.000 2.647 146 F HA 0.300 4.827 4.527 0.000 0.000 0.300 146 F C 0.223 176.322 175.800 0.498 0.000 1.106 146 F CA -0.150 58.179 58.000 0.548 0.000 1.313 146 F CB 0.379 39.597 39.000 0.364 0.000 1.007 146 F HN 0.421 nan 8.300 nan 0.000 0.536 147 S N -1.843 114.222 115.700 0.607 0.000 2.595 147 S HA 0.366 4.836 4.470 0.000 0.000 0.270 147 S C 0.146 174.807 174.600 0.102 0.000 1.145 147 S CA -0.894 57.559 58.200 0.422 0.000 0.825 147 S CB 0.709 64.108 63.200 0.332 0.000 1.107 147 S HN 0.040 nan 8.310 nan 0.000 0.461 148 L N 0.512 121.795 121.223 0.100 0.000 2.046 148 L HA -0.085 4.255 4.340 0.000 0.000 0.208 148 L C 2.349 179.103 176.870 -0.192 0.000 1.077 148 L CA 1.230 55.995 54.840 -0.125 0.000 0.747 148 L CB -0.449 41.615 42.059 0.008 0.000 0.896 148 L HN 0.658 nan 8.230 nan 0.000 0.432 149 M N -1.538 118.033 119.600 -0.049 0.000 2.254 149 M HA -0.179 4.301 4.480 0.000 0.000 0.265 149 M C 2.126 178.482 176.300 0.093 0.000 1.066 149 M CA 1.483 56.739 55.300 -0.073 0.000 1.123 149 M CB -1.459 31.233 32.600 0.152 0.000 1.388 149 M HN 0.368 nan 8.290 nan 0.000 0.425 150 H N 0.103 119.215 119.070 0.069 0.000 2.253 150 H HA -0.128 4.428 4.556 0.000 0.000 0.296 150 H C 2.220 177.558 175.328 0.017 0.000 1.074 150 H CA 1.739 57.895 56.048 0.181 0.000 1.263 150 H CB 0.122 30.046 29.762 0.270 0.000 1.363 150 H HN 0.290 nan 8.280 nan 0.000 0.489 151 I N 0.459 120.824 120.570 -0.342 0.000 2.493 151 I HA -0.196 3.974 4.170 0.000 0.000 0.254 151 I C 2.283 178.115 176.117 -0.476 0.000 1.160 151 I CA 0.590 61.428 61.300 -0.771 0.000 1.445 151 I CB 0.002 37.399 38.000 -1.006 0.000 1.086 151 I HN 0.322 nan 8.210 nan 0.000 0.433 152 L N 0.823 121.802 121.223 -0.407 0.000 1.976 152 L HA -0.211 4.130 4.340 0.000 0.000 0.209 152 L C 2.099 178.783 176.870 -0.310 0.000 1.071 152 L CA 2.231 56.812 54.840 -0.432 0.000 0.746 152 L CB -0.920 40.755 42.059 -0.641 0.000 0.890 152 L HN 0.168 nan 8.230 nan 0.000 0.432 153 F N -0.355 119.590 119.950 -0.007 0.000 2.216 153 F HA -0.193 4.334 4.527 0.000 0.000 0.300 153 F C 2.244 178.149 175.800 0.176 0.000 1.085 153 F CA 0.905 58.936 58.000 0.050 0.000 1.326 153 F CB -0.490 38.590 39.000 0.135 0.000 1.027 153 F HN 0.260 nan 8.300 nan 0.000 0.497 154 N N 0.463 119.343 118.700 0.299 0.000 2.188 154 N HA -0.096 4.644 4.740 0.000 0.000 0.184 154 N C 1.898 177.559 175.510 0.253 0.000 1.018 154 N CA 0.978 54.205 53.050 0.296 0.000 0.858 154 N CB -0.439 38.154 38.487 0.178 0.000 0.989 154 N HN 0.254 nan 8.380 nan 0.000 0.426 155 L N 0.203 121.468 121.223 0.070 0.000 2.156 155 L HA -0.022 4.319 4.340 0.000 0.000 0.208 155 L C 2.028 179.007 176.870 0.181 0.000 1.095 155 L CA 0.485 55.388 54.840 0.105 0.000 0.770 155 L CB -0.324 41.684 42.059 -0.084 0.000 0.914 155 L HN 0.151 nan 8.230 nan 0.000 0.439 156 L N -1.478 119.806 121.223 0.101 0.000 2.017 156 L HA -0.231 4.109 4.340 0.000 0.000 0.208 156 L C 2.425 179.423 176.870 0.213 0.000 1.073 156 L CA 1.857 56.749 54.840 0.087 0.000 0.745 156 L CB -0.547 41.494 42.059 -0.030 0.000 0.894 156 L HN 0.316 nan 8.230 nan 0.000 0.432 157 W N -0.852 120.529 121.300 0.134 0.000 2.381 157 W HA -0.241 4.419 4.660 0.001 0.000 0.301 157 W C 2.557 179.129 176.519 0.089 0.000 1.205 157 W CA 0.612 57.996 57.345 0.064 0.000 1.285 157 W CB -0.454 28.978 29.460 -0.047 0.000 1.133 157 W HN 0.316 nan 8.180 nan 0.000 0.521 158 W N 0.451 121.902 121.300 0.252 0.000 2.358 158 W HA -0.226 4.434 4.660 -0.000 0.000 0.303 158 W C 2.011 178.558 176.519 0.047 0.000 1.208 158 W CA 1.577 58.997 57.345 0.125 0.000 1.274 158 W CB -1.180 28.332 29.460 0.087 0.000 1.138 158 W HN 0.121 nan 8.180 nan 0.000 0.515 159 W N 0.991 122.191 121.300 -0.167 0.000 2.358 159 W HA -0.283 4.378 4.660 0.001 0.000 0.303 159 W C 1.772 177.974 176.519 -0.529 0.000 1.208 159 W CA 1.732 58.817 57.345 -0.433 0.000 1.274 159 W CB -1.159 27.995 29.460 -0.509 0.000 1.138 159 W HN -0.092 nan 8.180 nan 0.000 0.515 160 Y N 0.427 120.648 120.300 -0.131 0.000 2.231 160 Y HA -0.060 4.490 4.550 -0.000 0.000 0.294 160 Y C 2.740 178.497 175.900 -0.240 0.000 1.120 160 Y CA 1.616 59.594 58.100 -0.203 0.000 1.141 160 Y CB -1.046 37.384 38.460 -0.050 0.000 1.022 160 Y HN -0.216 nan 8.280 nan 0.000 0.523 161 L N -1.462 119.750 121.223 -0.019 0.000 2.095 161 L HA -0.021 4.319 4.340 0.000 0.000 0.204 161 L C 2.553 179.246 176.870 -0.296 0.000 1.080 161 L CA 1.272 56.065 54.840 -0.080 0.000 0.759 161 L CB -1.164 40.912 42.059 0.028 0.000 0.914 161 L HN 0.293 nan 8.230 nan 0.000 0.439 162 G N 0.026 108.466 108.800 -0.600 0.000 2.402 162 G HA2 -0.150 3.810 3.960 0.000 0.000 0.216 162 G HA3 -0.150 3.810 3.960 0.000 0.000 0.216 162 G C 1.602 176.087 174.900 -0.693 0.000 1.162 162 G CA 0.692 45.230 45.100 -0.938 0.000 0.777 162 G HN 0.454 nan 8.290 nan 0.000 0.539 163 G N 1.107 109.471 108.800 -0.726 0.000 2.422 163 G HA2 0.040 4.000 3.960 0.000 0.000 0.218 163 G HA3 0.040 4.000 3.960 0.000 0.000 0.218 163 G C 2.023 176.679 174.900 -0.407 0.000 1.146 163 G CA 1.540 46.246 45.100 -0.657 0.000 0.769 163 G HN 0.627 nan 8.290 nan 0.000 0.547 164 A N 0.108 122.742 122.820 -0.310 0.000 1.898 164 A HA 0.100 4.420 4.320 0.000 0.000 0.216 164 A C 2.607 180.116 177.584 -0.125 0.000 1.181 164 A CA 1.775 53.714 52.037 -0.164 0.000 0.620 164 A CB -0.604 18.341 19.000 -0.093 0.000 0.819 164 A HN 0.247 nan 8.150 nan 0.000 0.442 165 V N -0.006 119.815 119.914 -0.154 0.000 2.295 165 V HA -0.273 3.847 4.120 0.000 0.000 0.246 165 V C 2.538 178.558 176.094 -0.122 0.000 1.049 165 V CA 2.383 64.612 62.300 -0.118 0.000 1.024 165 V CB -0.724 30.992 31.823 -0.178 0.000 0.648 165 V HN 0.798 nan 8.190 nan 0.000 0.447 166 E N 0.378 120.476 120.200 -0.170 0.000 2.077 166 E HA -0.276 4.074 4.350 0.000 0.000 0.193 166 E C 2.322 178.870 176.600 -0.088 0.000 0.989 166 E CA 1.595 57.920 56.400 -0.125 0.000 0.800 166 E CB -0.162 29.450 29.700 -0.146 0.000 0.746 166 E HN 0.551 nan 8.360 nan 0.000 0.452 167 K N 0.021 120.358 120.400 -0.104 0.000 2.026 167 K HA -0.203 4.117 4.320 0.000 0.000 0.208 167 K C 2.265 178.842 176.600 -0.039 0.000 1.048 167 K CA 1.429 57.675 56.287 -0.069 0.000 0.929 167 K CB 0.014 32.465 32.500 -0.081 0.000 0.713 167 K HN -0.065 nan 8.250 nan 0.000 0.439 168 R N 0.105 120.585 120.500 -0.033 0.000 2.112 168 R HA 0.189 4.529 4.340 0.000 0.000 0.216 168 R C 1.821 178.120 176.300 -0.003 0.000 1.080 168 R CA 0.838 56.932 56.100 -0.009 0.000 0.996 168 R CB 0.221 30.525 30.300 0.008 0.000 0.902 168 R HN 0.220 nan 8.270 nan 0.000 0.449 169 L N -1.084 120.132 121.223 -0.011 0.000 2.664 169 L HA 0.428 4.768 4.340 0.000 0.000 0.233 169 L C 0.513 177.371 176.870 -0.020 0.000 1.113 169 L CA 0.020 54.856 54.840 -0.006 0.000 0.896 169 L CB 0.343 42.402 42.059 0.000 0.000 1.163 169 L HN 0.331 nan 8.230 nan 0.000 0.497 170 G N -0.130 108.652 108.800 -0.029 0.000 2.699 170 G HA2 -0.225 3.736 3.960 0.000 0.000 0.686 170 G HA3 -0.225 3.736 3.960 0.000 0.000 0.686 170 G C 0.350 175.233 174.900 -0.028 0.000 1.301 170 G CA -0.228 44.858 45.100 -0.023 0.000 0.816 170 G HN -0.038 nan 8.290 nan 0.000 0.595 171 S N 0.287 115.981 115.700 -0.011 0.000 2.370 171 S HA -0.081 4.389 4.470 0.000 0.000 0.226 171 S C 2.739 177.342 174.600 0.005 0.000 1.033 171 S CA 2.564 60.766 58.200 0.003 0.000 1.011 171 S CB -0.689 62.524 63.200 0.021 0.000 0.852 171 S HN 1.740 nan 8.310 nan 0.000 0.457 172 G N 1.673 110.474 108.800 0.001 0.000 2.459 172 G HA2 -0.299 3.661 3.960 0.000 0.000 0.217 172 G HA3 -0.299 3.661 3.960 0.000 0.000 0.217 172 G C 1.351 176.245 174.900 -0.009 0.000 1.183 172 G CA 1.453 46.554 45.100 0.002 0.000 0.776 172 G HN 0.498 nan 8.290 nan 0.000 0.552 173 K N -0.186 120.197 120.400 -0.028 0.000 2.063 173 K HA -0.057 4.263 4.320 0.000 0.000 0.208 173 K C 2.337 178.881 176.600 -0.094 0.000 1.048 173 K CA 1.265 57.514 56.287 -0.064 0.000 0.928 173 K CB -0.426 32.026 32.500 -0.081 0.000 0.713 173 K HN 0.249 nan 8.250 nan 0.000 0.442 174 L N 0.847 122.024 121.223 -0.076 0.000 2.093 174 L HA -0.031 4.309 4.340 0.000 0.000 0.208 174 L C 1.858 178.751 176.870 0.038 0.000 1.085 174 L CA 1.538 56.341 54.840 -0.063 0.000 0.755 174 L CB -0.259 41.759 42.059 -0.067 0.000 0.904 174 L HN 0.296 nan 8.230 nan 0.000 0.435 175 I N -1.807 118.792 120.570 0.048 0.000 2.179 175 I HA -0.273 3.897 4.170 0.000 0.000 0.242 175 I C 2.323 178.476 176.117 0.061 0.000 1.088 175 I CA 1.145 62.488 61.300 0.071 0.000 1.357 175 I CB -0.335 37.690 38.000 0.042 0.000 1.051 175 I HN 0.059 nan 8.210 nan 0.000 0.409 176 V N 1.241 121.174 119.914 0.032 0.000 2.255 176 V HA -0.305 3.815 4.120 0.000 0.000 0.247 176 V C 2.317 178.451 176.094 0.066 0.000 1.051 176 V CA 2.043 64.368 62.300 0.042 0.000 1.018 176 V CB -0.442 31.394 31.823 0.022 0.000 0.641 176 V HN 0.329 nan 8.190 nan 0.000 0.445 177 I N -0.200 120.382 120.570 0.020 0.000 2.208 177 I HA -0.255 3.915 4.170 0.000 0.000 0.245 177 I C 2.526 178.728 176.117 0.141 0.000 1.097 177 I CA 1.921 63.240 61.300 0.032 0.000 1.363 177 I CB -0.668 37.267 38.000 -0.108 0.000 1.051 177 I HN 0.333 nan 8.210 nan 0.000 0.413 178 T N 1.242 115.901 114.554 0.175 0.000 2.737 178 T HA -0.099 4.251 4.350 0.000 0.000 0.265 178 T C 1.955 176.819 174.700 0.273 0.000 1.038 178 T CA 1.238 63.496 62.100 0.263 0.000 1.144 178 T CB -0.283 68.771 68.868 0.309 0.000 0.866 178 T HN 0.221 nan 8.240 nan 0.000 0.434 179 L N 0.296 121.654 121.223 0.225 0.000 2.017 179 L HA -0.025 4.315 4.340 0.000 0.000 0.208 179 L C 2.512 179.685 176.870 0.506 0.000 1.073 179 L CA 1.263 56.288 54.840 0.309 0.000 0.745 179 L CB -0.566 41.516 42.059 0.039 0.000 0.894 179 L HN 0.263 nan 8.230 nan 0.000 0.432 180 I N -0.242 120.525 120.570 0.329 0.000 2.179 180 I HA -0.275 3.895 4.170 0.000 0.000 0.242 180 I C 2.808 179.099 176.117 0.290 0.000 1.088 180 I CA 1.637 63.114 61.300 0.295 0.000 1.357 180 I CB -0.389 37.732 38.000 0.201 0.000 1.051 180 I HN 0.360 nan 8.210 nan 0.000 0.409 181 S N 1.352 117.218 115.700 0.277 0.000 2.383 181 S HA -0.086 4.384 4.470 0.000 0.000 0.227 181 S C 2.226 177.023 174.600 0.328 0.000 1.026 181 S CA 0.784 59.148 58.200 0.273 0.000 0.981 181 S CB -0.504 62.850 63.200 0.256 0.000 0.818 181 S HN 0.400 nan 8.310 nan 0.000 0.472 182 A N 2.013 125.067 122.820 0.390 0.000 1.898 182 A HA 0.105 4.426 4.320 0.000 0.000 0.216 182 A C 2.211 180.110 177.584 0.524 0.000 1.181 182 A CA 1.495 53.811 52.037 0.466 0.000 0.620 182 A CB -0.904 18.363 19.000 0.445 0.000 0.819 182 A HN 0.501 nan 8.150 nan 0.000 0.442 183 L N -0.673 120.782 121.223 0.386 0.000 1.976 183 L HA -0.127 4.213 4.340 0.000 0.000 0.209 183 L C 2.247 179.331 176.870 0.356 0.000 1.071 183 L CA 2.231 57.212 54.840 0.235 0.000 0.746 183 L CB -0.830 41.281 42.059 0.086 0.000 0.890 183 L HN 0.315 nan 8.230 nan 0.000 0.432 184 L N -0.910 120.477 121.223 0.273 0.000 2.079 184 L HA -0.180 4.160 4.340 0.000 0.000 0.210 184 L C 2.727 179.731 176.870 0.223 0.000 1.081 184 L CA 2.078 57.062 54.840 0.240 0.000 0.752 184 L CB -1.017 41.151 42.059 0.182 0.000 0.896 184 L HN 0.526 nan 8.230 nan 0.000 0.433 185 S N -0.767 115.070 115.700 0.229 0.000 2.348 185 S HA -0.145 4.325 4.470 0.000 0.000 0.221 185 S C 2.066 176.656 174.600 -0.016 0.000 1.033 185 S CA 1.352 59.642 58.200 0.150 0.000 1.010 185 S CB -0.845 62.517 63.200 0.270 0.000 0.891 185 S HN 0.627 nan 8.310 nan 0.000 0.442 186 G N -0.603 108.242 108.800 0.075 0.000 2.422 186 G HA2 -0.211 3.749 3.960 0.000 0.000 0.218 186 G HA3 -0.211 3.749 3.960 0.000 0.000 0.218 186 G C 1.308 175.681 174.900 -0.877 0.000 1.146 186 G CA 1.003 45.893 45.100 -0.350 0.000 0.769 186 G HN 0.630 nan 8.290 nan 0.000 0.547 187 Y N 1.259 121.250 120.300 -0.515 0.000 2.145 187 Y HA -0.124 4.426 4.550 0.000 0.000 0.286 187 Y C 2.809 178.470 175.900 -0.398 0.000 1.145 187 Y CA 1.622 59.446 58.100 -0.460 0.000 1.148 187 Y CB -0.368 38.113 38.460 0.034 0.000 0.981 187 Y HN 0.036 nan 8.280 nan 0.000 0.507 188 V N 0.398 120.142 119.914 -0.283 0.000 2.343 188 V HA -0.297 3.823 4.120 0.000 0.000 0.247 188 V C 2.319 178.213 176.094 -0.333 0.000 1.051 188 V CA 2.059 64.209 62.300 -0.250 0.000 1.036 188 V CB -0.831 30.953 31.823 -0.065 0.000 0.654 188 V HN 0.355 nan 8.190 nan 0.000 0.451 189 Q N 0.990 120.452 119.800 -0.562 0.000 1.975 189 Q HA -0.285 4.055 4.340 0.000 0.000 0.205 189 Q C 2.293 177.878 176.000 -0.692 0.000 0.990 189 Q CA 2.628 57.978 55.803 -0.755 0.000 0.845 189 Q CB -0.659 27.198 28.738 -1.467 0.000 0.913 189 Q HN 0.762 nan 8.270 nan 0.000 0.420 190 Q N 0.149 119.412 119.800 -0.895 0.000 2.173 190 Q HA -0.210 4.130 4.340 0.000 0.000 0.208 190 Q C 1.428 177.138 176.000 -0.484 0.000 0.989 190 Q CA 2.115 57.532 55.803 -0.642 0.000 0.872 190 Q CB -0.294 27.824 28.738 -1.034 0.000 0.909 190 Q HN 0.173 nan 8.270 nan 0.000 0.420 191 K N -0.912 119.147 120.400 -0.569 0.000 2.365 191 K HA -0.032 4.288 4.320 0.000 0.000 0.199 191 K C 1.248 177.505 176.600 -0.572 0.000 1.045 191 K CA 0.843 56.792 56.287 -0.562 0.000 0.962 191 K CB -0.013 32.059 32.500 -0.713 0.000 0.759 191 K HN 0.353 nan 8.250 nan 0.000 0.469 192 F N -0.307 119.451 119.950 -0.320 0.000 2.602 192 F HA -0.027 4.500 4.527 0.000 0.000 0.284 192 F C 1.851 177.537 175.800 -0.190 0.000 1.111 192 F CA 0.409 58.269 58.000 -0.233 0.000 1.405 192 F CB 0.499 39.360 39.000 -0.232 0.000 1.121 192 F HN -0.083 nan 8.300 nan 0.000 0.603 193 S N -1.022 114.649 115.700 -0.049 0.000 2.900 193 S HA 0.604 5.074 4.470 0.000 0.000 0.253 193 S C 0.588 175.170 174.600 -0.030 0.000 1.029 193 S CA 0.057 58.237 58.200 -0.033 0.000 1.096 193 S CB 0.154 63.336 63.200 -0.030 0.000 1.067 193 S HN 0.545 nan 8.310 nan 0.000 0.610 194 G N 2.837 111.579 108.800 -0.096 0.000 2.685 194 G HA2 -0.076 3.884 3.960 0.000 0.000 0.387 194 G HA3 -0.076 3.884 3.960 0.000 0.000 0.387 194 G C -2.531 172.314 174.900 -0.093 0.000 1.324 194 G CA -0.248 44.790 45.100 -0.103 0.000 0.878 194 G HN 0.168 nan 8.290 nan 0.000 0.527 195 P HA 0.117 nan 4.420 nan 0.000 0.249 195 P C -0.011 177.009 177.300 -0.466 0.000 1.229 195 P CA 0.624 63.504 63.100 -0.367 0.000 0.788 195 P CB 0.034 31.412 31.700 -0.536 0.000 1.072 196 W N 2.465 123.834 121.300 0.114 0.000 2.292 196 W HA 0.447 5.107 4.660 0.000 0.000 0.352 196 W C -0.156 176.445 176.519 0.136 0.000 0.962 196 W CA -0.946 56.416 57.345 0.028 0.000 1.496 196 W CB -0.074 29.378 29.460 -0.013 0.000 1.381 196 W HN -0.109 nan 8.180 nan 0.000 0.363 197 F N 0.955 121.074 119.950 0.282 0.000 2.770 197 F HA 0.923 5.450 4.527 0.000 0.000 0.313 197 F C -0.347 175.709 175.800 0.425 0.000 1.154 197 F CA -1.638 56.503 58.000 0.235 0.000 0.923 197 F CB 0.772 39.825 39.000 0.089 0.000 1.301 197 F HN 0.280 nan 8.300 nan 0.000 0.449 198 G N -0.682 108.597 108.800 0.799 0.000 2.559 198 G HA2 0.820 4.780 3.960 0.000 0.000 0.291 198 G HA3 0.820 4.780 3.960 0.000 0.000 0.291 198 G C -0.767 174.490 174.900 0.594 0.000 1.424 198 G CA -0.283 45.196 45.100 0.631 0.000 0.786 198 G HN 2.428 nan 8.290 nan 0.000 0.485 199 G N -1.758 107.153 108.800 0.185 0.000 2.484 199 G HA2 0.157 4.117 3.960 0.000 0.000 0.685 199 G HA3 0.157 4.117 3.960 0.000 0.000 0.685 199 G C 0.685 175.711 174.900 0.210 0.000 1.294 199 G CA -0.119 44.973 45.100 -0.014 0.000 0.879 199 G HN 1.178 nan 8.290 nan 0.000 0.646 200 L N 0.914 122.300 121.223 0.272 0.000 2.042 200 L HA -0.061 4.279 4.340 0.000 0.000 0.210 200 L C 2.649 179.742 176.870 0.371 0.000 1.076 200 L CA 2.056 57.079 54.840 0.304 0.000 0.749 200 L CB -0.866 41.388 42.059 0.325 0.000 0.893 200 L HN 1.308 nan 8.230 nan 0.000 0.432 201 S N -0.487 115.475 115.700 0.436 0.000 4.155 201 S HA -0.387 4.083 4.470 0.000 0.000 0.539 201 S C 1.617 176.461 174.600 0.406 0.000 1.841 201 S CA 1.737 60.213 58.200 0.460 0.000 4.215 201 S CB -1.683 61.806 63.200 0.482 0.000 0.531 201 S HN 0.560 nan 8.310 nan 0.000 0.461 202 G N 0.700 109.722 108.800 0.371 0.000 2.479 202 G HA2 -0.063 3.897 3.960 0.000 0.000 0.220 202 G HA3 -0.063 3.897 3.960 0.000 0.000 0.220 202 G C 1.491 176.584 174.900 0.323 0.000 1.115 202 G CA 1.423 46.706 45.100 0.305 0.000 0.757 202 G HN 0.746 nan 8.290 nan 0.000 0.560 203 V N 0.323 120.434 119.914 0.328 0.000 2.343 203 V HA -0.182 3.938 4.120 0.000 0.000 0.247 203 V C 2.955 179.222 176.094 0.287 0.000 1.051 203 V CA 1.490 63.981 62.300 0.318 0.000 1.036 203 V CB -0.438 31.584 31.823 0.332 0.000 0.654 203 V HN 0.263 nan 8.190 nan 0.000 0.451 204 V N -1.050 119.017 119.914 0.255 0.000 2.295 204 V HA -0.281 3.839 4.120 0.000 0.000 0.246 204 V C 2.225 178.252 176.094 -0.111 0.000 1.049 204 V CA 2.192 64.525 62.300 0.055 0.000 1.024 204 V CB -0.682 31.094 31.823 -0.077 0.000 0.648 204 V HN 0.553 nan 8.190 nan 0.000 0.447 205 Y N 0.335 120.583 120.300 -0.086 0.000 2.293 205 Y HA -0.102 4.448 4.550 0.000 0.000 0.291 205 Y C 2.431 178.335 175.900 0.006 0.000 1.137 205 Y CA 1.158 59.204 58.100 -0.090 0.000 1.202 205 Y CB -0.852 37.571 38.460 -0.062 0.000 0.990 205 Y HN 0.214 nan 8.280 nan 0.000 0.537 206 A N -0.238 122.718 122.820 0.226 0.000 1.969 206 A HA -0.092 4.228 4.320 0.000 0.000 0.218 206 A C 2.197 179.901 177.584 0.199 0.000 1.169 206 A CA 1.179 53.345 52.037 0.216 0.000 0.635 206 A CB -0.912 18.221 19.000 0.222 0.000 0.810 206 A HN 0.467 nan 8.150 nan 0.000 0.445 207 L N -1.212 120.092 121.223 0.134 0.000 2.093 207 L HA -0.170 4.170 4.340 0.000 0.000 0.208 207 L C 2.839 179.766 176.870 0.095 0.000 1.085 207 L CA 1.263 56.163 54.840 0.100 0.000 0.755 207 L CB -0.452 41.627 42.059 0.034 0.000 0.904 207 L HN 0.424 nan 8.230 nan 0.000 0.435 208 M N -0.667 118.923 119.600 -0.017 0.000 2.067 208 M HA -0.128 4.352 4.480 0.000 0.000 0.260 208 M C 2.352 178.716 176.300 0.107 0.000 1.069 208 M CA 2.052 57.316 55.300 -0.061 0.000 1.117 208 M CB -0.951 31.468 32.600 -0.301 0.000 1.334 208 M HN 0.329 nan 8.290 nan 0.000 0.407 209 G N -1.002 107.881 108.800 0.139 0.000 2.418 209 G HA2 -0.265 3.695 3.960 0.000 0.000 0.217 209 G HA3 -0.265 3.695 3.960 0.000 0.000 0.217 209 G C 1.367 176.431 174.900 0.273 0.000 1.158 209 G CA 0.721 45.959 45.100 0.230 0.000 0.771 209 G HN 0.420 nan 8.290 nan 0.000 0.545 210 Y N 1.056 121.448 120.300 0.152 0.000 2.089 210 Y HA -0.129 4.421 4.550 0.000 0.000 0.282 210 Y C 2.937 178.903 175.900 0.111 0.000 1.139 210 Y CA 1.830 60.006 58.100 0.126 0.000 1.123 210 Y CB -0.362 38.152 38.460 0.090 0.000 0.980 210 Y HN 0.022 nan 8.280 nan 0.000 0.493 211 V N -0.529 119.562 119.914 0.294 0.000 2.392 211 V HA -0.309 3.811 4.120 0.000 0.000 0.249 211 V C 1.979 178.135 176.094 0.103 0.000 1.059 211 V CA 2.021 64.431 62.300 0.184 0.000 1.051 211 V CB -0.999 30.919 31.823 0.157 0.000 0.658 211 V HN 0.721 nan 8.190 nan 0.000 0.455 212 W N 0.361 121.656 121.300 -0.009 0.000 2.380 212 W HA -0.156 4.504 4.660 0.000 0.000 0.317 212 W C 2.150 178.664 176.519 -0.007 0.000 1.196 212 W CA 1.647 58.990 57.345 -0.003 0.000 1.307 212 W CB -0.556 28.907 29.460 0.005 0.000 1.157 212 W HN 0.199 nan 8.180 nan 0.000 0.483 213 L N 1.529 122.668 121.223 -0.140 0.000 2.201 213 L HA -0.078 4.262 4.340 0.000 0.000 0.212 213 L C 2.494 179.152 176.870 -0.353 0.000 1.105 213 L CA 2.059 56.666 54.840 -0.388 0.000 0.775 213 L CB -0.979 41.049 42.059 -0.051 0.000 0.913 213 L HN -0.020 nan 8.230 nan 0.000 0.440 214 R N -0.432 119.859 120.500 -0.347 0.000 2.073 214 R HA 0.011 4.351 4.340 0.000 0.000 0.229 214 R C 2.149 178.329 176.300 -0.199 0.000 1.120 214 R CA 1.503 57.408 56.100 -0.326 0.000 0.967 214 R CB -1.097 28.936 30.300 -0.444 0.000 0.862 214 R HN 0.377 nan 8.270 nan 0.000 0.436 215 G N -0.543 108.168 108.800 -0.150 0.000 2.448 215 G HA2 -0.208 3.753 3.960 0.000 0.000 0.218 215 G HA3 -0.208 3.753 3.960 0.000 0.000 0.218 215 G C 1.375 176.187 174.900 -0.147 0.000 1.135 215 G CA 0.618 45.687 45.100 -0.051 0.000 0.784 215 G HN 0.384 nan 8.290 nan 0.000 0.543 216 E N 0.618 120.625 120.200 -0.322 0.000 2.076 216 E HA 0.035 4.385 4.350 0.000 0.000 0.190 216 E C 2.560 179.002 176.600 -0.264 0.000 0.979 216 E CA 0.738 56.899 56.400 -0.399 0.000 0.807 216 E CB 0.011 29.209 29.700 -0.837 0.000 0.761 216 E HN 0.311 nan 8.360 nan 0.000 0.454 217 R N -0.546 119.808 120.500 -0.243 0.000 2.282 217 R HA 0.127 4.468 4.340 0.000 0.000 0.195 217 R C 0.056 176.270 176.300 -0.143 0.000 0.909 217 R CA 0.522 56.520 56.100 -0.169 0.000 1.039 217 R CB 0.538 30.744 30.300 -0.156 0.000 1.015 217 R HN 0.001 nan 8.270 nan 0.000 0.513 218 D N 0.183 120.498 120.400 -0.142 0.000 2.772 218 D HA 0.217 4.857 4.640 0.000 0.000 0.326 218 D C -2.111 174.137 176.300 -0.085 0.000 1.207 218 D CA -2.197 51.737 54.000 -0.109 0.000 0.777 218 D CB 1.101 41.836 40.800 -0.109 0.000 1.169 218 D HN -0.187 nan 8.370 nan 0.000 0.506 219 P HA -0.182 nan 4.420 nan 0.000 0.216 219 P C 1.474 178.736 177.300 -0.064 0.000 1.154 219 P CA 0.981 64.029 63.100 -0.088 0.000 0.865 219 P CB 0.330 31.965 31.700 -0.109 0.000 0.789 220 Q N -0.337 119.429 119.800 -0.057 0.000 2.368 220 Q HA -0.125 4.215 4.340 0.000 0.000 0.210 220 Q C 2.081 178.065 176.000 -0.027 0.000 0.982 220 Q CA 1.722 57.500 55.803 -0.042 0.000 0.884 220 Q CB -0.840 27.874 28.738 -0.039 0.000 0.933 220 Q HN 0.388 nan 8.270 nan 0.000 0.460 221 S N -1.387 114.298 115.700 -0.024 0.000 2.442 221 S HA -0.055 4.415 4.470 0.000 0.000 0.236 221 S C 1.589 176.195 174.600 0.011 0.000 1.007 221 S CA 1.087 59.285 58.200 -0.003 0.000 0.965 221 S CB -0.211 62.990 63.200 0.002 0.000 0.773 221 S HN 0.488 nan 8.310 nan 0.000 0.504 222 G N 0.570 109.374 108.800 0.007 0.000 2.179 222 G HA2 -0.244 3.716 3.960 0.000 0.000 0.260 222 G HA3 -0.244 3.716 3.960 0.000 0.000 0.260 222 G C -0.015 174.923 174.900 0.064 0.000 0.977 222 G CA 0.343 45.456 45.100 0.022 0.000 0.641 222 G HN 0.597 nan 8.290 nan 0.000 0.533 223 I N 0.328 120.945 120.570 0.078 0.000 2.441 223 I HA 0.724 4.894 4.170 0.000 0.000 0.295 223 I C -0.170 176.061 176.117 0.190 0.000 0.994 223 I CA -1.366 60.005 61.300 0.118 0.000 1.144 223 I CB 1.756 39.819 38.000 0.105 0.000 1.314 223 I HN 0.323 nan 8.210 nan 0.000 0.445 224 Y N 6.297 126.598 120.300 0.002 0.000 2.573 224 Y HA 0.480 5.030 4.550 0.000 0.000 0.328 224 Y C -2.331 173.596 175.900 0.045 0.000 1.170 224 Y CA -1.225 56.872 58.100 -0.005 0.000 1.078 224 Y CB 0.884 39.326 38.460 -0.030 0.000 1.341 224 Y HN 0.412 nan 8.280 nan 0.000 0.459 225 L N 4.623 125.639 121.223 -0.345 0.000 2.312 225 L HA 0.431 4.771 4.340 0.000 0.000 0.281 225 L C -0.133 176.396 176.870 -0.569 0.000 1.070 225 L CA -0.202 54.438 54.840 -0.333 0.000 0.805 225 L CB 1.137 43.242 42.059 0.076 0.000 1.174 225 L HN 0.740 nan 8.230 nan 0.000 0.434 226 Q N 3.510 123.019 119.800 -0.485 0.000 2.333 226 Q HA -0.062 4.278 4.340 0.000 0.000 0.299 226 Q C -0.143 175.837 176.000 -0.033 0.000 1.067 226 Q CA 0.452 56.085 55.803 -0.284 0.000 0.943 226 Q CB 0.183 28.817 28.738 -0.172 0.000 1.233 226 Q HN 0.563 nan 8.270 nan 0.000 0.401 227 R N 0.522 121.074 120.500 0.087 0.000 2.486 227 R HA 0.062 4.402 4.340 0.000 0.000 0.303 227 R C 0.922 177.273 176.300 0.085 0.000 0.958 227 R CA 1.288 57.471 56.100 0.139 0.000 1.077 227 R CB -0.287 30.102 30.300 0.148 0.000 0.921 227 R HN 0.879 nan 8.270 nan 0.000 0.406 228 G N 3.481 112.336 108.800 0.092 0.000 2.308 228 G HA2 -0.313 3.647 3.960 0.000 0.000 0.221 228 G HA3 -0.313 3.647 3.960 0.000 0.000 0.221 228 G C 0.797 175.724 174.900 0.045 0.000 1.032 228 G CA 0.182 45.316 45.100 0.058 0.000 0.623 228 G HN 0.543 nan 8.290 nan 0.000 0.506 229 L N 0.264 121.515 121.223 0.047 0.000 2.013 229 L HA -0.086 4.254 4.340 0.000 0.000 0.212 229 L C 2.682 179.580 176.870 0.046 0.000 1.073 229 L CA 1.882 56.770 54.840 0.079 0.000 0.753 229 L CB -0.535 41.582 42.059 0.097 0.000 0.890 229 L HN 0.396 nan 8.230 nan 0.000 0.432 230 I N 0.131 120.654 120.570 -0.078 0.000 2.479 230 I HA -0.306 3.864 4.170 0.000 0.000 0.258 230 I C 2.119 178.111 176.117 -0.207 0.000 1.165 230 I CA 1.383 62.515 61.300 -0.280 0.000 1.422 230 I CB -0.242 37.245 38.000 -0.854 0.000 1.087 230 I HN 0.141 nan 8.210 nan 0.000 0.441 231 I N -0.458 120.059 120.570 -0.089 0.000 2.614 231 I HA -0.249 3.921 4.170 0.000 0.000 0.258 231 I C 2.361 178.505 176.117 0.044 0.000 1.189 231 I CA 1.074 62.355 61.300 -0.032 0.000 1.462 231 I CB -1.581 36.429 38.000 0.017 0.000 1.092 231 I HN 0.277 nan 8.210 nan 0.000 0.442 232 F N 2.506 122.410 119.950 -0.077 0.000 2.120 232 F HA -0.267 4.260 4.527 0.000 0.000 0.300 232 F C 2.472 178.218 175.800 -0.090 0.000 1.095 232 F CA 1.932 59.865 58.000 -0.111 0.000 1.249 232 F CB -0.175 38.678 39.000 -0.244 0.000 0.995 232 F HN 0.043 nan 8.300 nan 0.000 0.480 233 A N 0.551 123.303 122.820 -0.114 0.000 1.969 233 A HA -0.083 4.238 4.320 0.000 0.000 0.218 233 A C 2.294 179.865 177.584 -0.022 0.000 1.169 233 A CA 1.668 53.648 52.037 -0.094 0.000 0.635 233 A CB -1.032 17.936 19.000 -0.053 0.000 0.810 233 A HN 0.523 nan 8.150 nan 0.000 0.445 234 L N -0.744 120.447 121.223 -0.054 0.000 2.044 234 L HA -0.099 4.241 4.340 0.000 0.000 0.205 234 L C 2.469 179.326 176.870 -0.022 0.000 1.075 234 L CA 1.053 55.864 54.840 -0.048 0.000 0.747 234 L CB -0.522 41.512 42.059 -0.042 0.000 0.903 234 L HN 0.343 nan 8.230 nan 0.000 0.435 235 I N -1.224 119.368 120.570 0.036 0.000 2.226 235 I HA -0.322 3.848 4.170 0.000 0.000 0.245 235 I C 2.465 178.602 176.117 0.033 0.000 1.100 235 I CA 1.565 62.911 61.300 0.078 0.000 1.374 235 I CB -0.329 37.783 38.000 0.187 0.000 1.057 235 I HN 0.460 nan 8.210 nan 0.000 0.413 236 W N 1.004 122.100 121.300 -0.341 0.000 2.374 236 W HA -0.151 4.509 4.660 0.000 0.000 0.288 236 W C 2.381 178.763 176.519 -0.229 0.000 1.218 236 W CA 0.992 58.147 57.345 -0.316 0.000 1.245 236 W CB 0.001 29.159 29.460 -0.504 0.000 1.126 236 W HN 0.156 nan 8.180 nan 0.000 0.545 237 I N -0.942 119.550 120.570 -0.129 0.000 2.333 237 I HA -0.244 3.926 4.170 0.000 0.000 0.246 237 I C 2.159 177.853 176.117 -0.704 0.000 1.106 237 I CA 0.590 61.600 61.300 -0.483 0.000 1.411 237 I CB -0.674 36.970 38.000 -0.594 0.000 1.082 237 I HN -0.306 nan 8.210 nan 0.000 0.420 238 V N 1.076 120.762 119.914 -0.379 0.000 2.358 238 V HA -0.270 3.850 4.120 0.000 0.000 0.246 238 V C 2.703 178.804 176.094 0.012 0.000 1.047 238 V CA 1.957 64.200 62.300 -0.094 0.000 1.035 238 V CB -0.826 31.071 31.823 0.124 0.000 0.658 238 V HN 0.477 nan 8.190 nan 0.000 0.452 239 A N 0.357 123.144 122.820 -0.054 0.000 1.978 239 A HA -0.113 4.207 4.320 0.000 0.000 0.220 239 A C 2.378 179.919 177.584 -0.073 0.000 1.170 239 A CA 1.928 53.939 52.037 -0.043 0.000 0.636 239 A CB -1.076 17.776 19.000 -0.246 0.000 0.810 239 A HN 0.539 nan 8.150 nan 0.000 0.448 240 G N -1.497 107.181 108.800 -0.203 0.000 2.402 240 G HA2 -0.210 3.750 3.960 0.000 0.000 0.216 240 G HA3 -0.210 3.750 3.960 0.000 0.000 0.216 240 G C 1.344 176.158 174.900 -0.144 0.000 1.162 240 G CA 0.838 45.802 45.100 -0.227 0.000 0.777 240 G HN 0.576 nan 8.290 nan 0.000 0.539 241 W N 0.457 121.632 121.300 -0.209 0.000 2.374 241 W HA 0.114 4.775 4.660 0.000 0.000 0.288 241 W C 2.000 178.321 176.519 -0.329 0.000 1.218 241 W CA 0.214 57.368 57.345 -0.319 0.000 1.245 241 W CB -0.978 28.213 29.460 -0.447 0.000 1.126 241 W HN 0.222 nan 8.180 nan 0.000 0.545 242 F N 0.296 120.301 119.950 0.091 0.000 2.797 242 F HA -0.044 4.483 4.527 0.000 0.000 0.302 242 F C 0.838 176.599 175.800 -0.065 0.000 1.130 242 F CA 0.864 58.861 58.000 -0.005 0.000 1.387 242 F CB -0.292 38.682 39.000 -0.043 0.000 1.107 242 F HN -0.207 nan 8.300 nan 0.000 0.577 243 D N 1.361 121.801 120.400 0.068 0.000 2.772 243 D HA -0.223 4.417 4.640 0.000 0.000 0.233 243 D C -0.203 176.060 176.300 -0.061 0.000 1.143 243 D CA 0.297 54.290 54.000 -0.012 0.000 0.700 243 D CB -1.198 39.592 40.800 -0.015 0.000 1.076 243 D HN 0.172 nan 8.370 nan 0.000 0.430 244 L N 0.152 121.314 121.223 -0.102 0.000 2.416 244 L HA 0.169 4.509 4.340 0.000 0.000 0.272 244 L C 1.064 177.797 176.870 -0.228 0.000 1.161 244 L CA -0.417 54.226 54.840 -0.328 0.000 0.845 244 L CB 0.042 41.851 42.059 -0.416 0.000 1.119 244 L HN 0.170 nan 8.230 nan 0.000 0.464 245 F N 1.722 121.633 119.950 -0.064 0.000 3.069 245 F HA -0.247 4.280 4.527 0.000 0.000 0.285 245 F C 1.453 177.225 175.800 -0.046 0.000 0.827 245 F CA 0.926 58.893 58.000 -0.054 0.000 1.108 245 F CB -2.390 36.566 39.000 -0.073 0.000 1.252 245 F HN 0.815 nan 8.300 nan 0.000 0.483 246 G N -0.349 108.479 108.800 0.046 0.000 2.221 246 G HA2 -0.360 3.600 3.960 0.000 0.000 0.265 246 G HA3 -0.360 3.600 3.960 0.000 0.000 0.265 246 G C 0.772 175.672 174.900 0.001 0.000 1.041 246 G CA 0.396 45.505 45.100 0.015 0.000 0.807 246 G HN 0.522 nan 8.290 nan 0.000 0.502 247 M N 0.194 119.790 119.600 -0.006 0.000 2.659 247 M HA 0.081 4.561 4.480 0.000 0.000 0.243 247 M C 2.466 178.692 176.300 -0.123 0.000 1.111 247 M CA 1.134 56.408 55.300 -0.042 0.000 1.070 247 M CB 0.157 32.723 32.600 -0.055 0.000 1.525 247 M HN 0.317 nan 8.290 nan 0.000 0.517 248 S N 0.985 116.617 115.700 -0.113 0.000 2.402 248 S HA -0.106 4.364 4.470 0.000 0.000 0.229 248 S C 1.859 176.337 174.600 -0.202 0.000 1.021 248 S CA 0.949 59.060 58.200 -0.149 0.000 0.974 248 S CB -0.057 63.086 63.200 -0.094 0.000 0.800 248 S HN 0.543 nan 8.310 nan 0.000 0.484 249 M N 0.764 120.265 119.600 -0.165 0.000 2.108 249 M HA -0.060 4.420 4.480 0.000 0.000 0.261 249 M C 1.588 177.727 176.300 -0.269 0.000 1.066 249 M CA 1.858 57.050 55.300 -0.179 0.000 1.107 249 M CB -0.257 32.276 32.600 -0.112 0.000 1.356 249 M HN 0.421 nan 8.290 nan 0.000 0.406 250 A N -0.939 121.692 122.820 -0.316 0.000 2.430 250 A HA 0.093 4.413 4.320 0.000 0.000 0.243 250 A C 1.271 178.351 177.584 -0.840 0.000 1.254 250 A CA 0.145 51.888 52.037 -0.489 0.000 0.914 250 A CB -0.562 18.215 19.000 -0.371 0.000 0.998 250 A HN 0.568 nan 8.150 nan 0.000 0.515 251 N N 1.073 119.405 118.700 -0.614 0.000 2.142 251 N HA -0.090 4.650 4.740 0.000 0.000 0.186 251 N C 1.822 177.033 175.510 -0.497 0.000 1.023 251 N CA 1.956 54.658 53.050 -0.580 0.000 0.852 251 N CB -0.418 37.806 38.487 -0.437 0.000 0.998 251 N HN 0.315 nan 8.380 nan 0.000 0.424 252 G N -0.185 108.340 108.800 -0.457 0.000 2.440 252 G HA2 -0.225 3.735 3.960 0.000 0.000 0.218 252 G HA3 -0.225 3.735 3.960 0.000 0.000 0.218 252 G C 1.528 176.266 174.900 -0.271 0.000 1.154 252 G CA 1.118 45.996 45.100 -0.370 0.000 0.767 252 G HN 0.486 nan 8.290 nan 0.000 0.552 253 A N -0.011 122.619 122.820 -0.316 0.000 2.014 253 A HA 0.043 4.363 4.320 0.000 0.000 0.218 253 A C 2.002 179.533 177.584 -0.088 0.000 1.163 253 A CA 1.509 53.434 52.037 -0.187 0.000 0.652 253 A CB -0.578 18.293 19.000 -0.216 0.000 0.808 253 A HN 0.614 nan 8.150 nan 0.000 0.449 254 H N -0.681 118.175 119.070 -0.357 0.000 2.363 254 H HA 0.014 4.571 4.556 0.000 0.000 0.301 254 H C 1.954 176.982 175.328 -0.501 0.000 1.074 254 H CA 1.096 56.722 56.048 -0.702 0.000 1.354 254 H CB -0.036 29.062 29.762 -1.107 0.000 1.397 254 H HN 0.426 nan 8.280 nan 0.000 0.516 255 I N 0.907 121.349 120.570 -0.212 0.000 2.142 255 I HA -0.260 3.910 4.170 0.000 0.000 0.240 255 I C 2.883 178.986 176.117 -0.022 0.000 1.078 255 I CA 0.924 62.153 61.300 -0.119 0.000 1.343 255 I CB -0.403 37.536 38.000 -0.102 0.000 1.046 255 I HN 0.262 nan 8.210 nan 0.000 0.405 256 A N 1.109 123.923 122.820 -0.010 0.000 1.917 256 A HA -0.187 4.133 4.320 0.000 0.000 0.219 256 A C 2.424 180.061 177.584 0.089 0.000 1.182 256 A CA 2.152 54.220 52.037 0.051 0.000 0.633 256 A CB -1.520 17.516 19.000 0.061 0.000 0.819 256 A HN 0.507 nan 8.150 nan 0.000 0.448 257 G N -0.455 108.400 108.800 0.091 0.000 2.422 257 G HA2 -0.120 3.840 3.960 0.000 0.000 0.218 257 G HA3 -0.120 3.840 3.960 0.000 0.000 0.218 257 G C 1.479 176.487 174.900 0.180 0.000 1.146 257 G CA 1.161 46.357 45.100 0.159 0.000 0.769 257 G HN 0.521 nan 8.290 nan 0.000 0.547 258 L N 1.257 122.574 121.223 0.158 0.000 2.093 258 L HA 0.208 4.548 4.340 0.000 0.000 0.208 258 L C 3.016 179.976 176.870 0.149 0.000 1.085 258 L CA 2.043 56.987 54.840 0.175 0.000 0.755 258 L CB -0.620 41.529 42.059 0.150 0.000 0.904 258 L HN 0.219 nan 8.230 nan 0.000 0.435 259 A N -1.007 121.884 122.820 0.119 0.000 1.877 259 A HA -0.140 4.181 4.320 0.000 0.000 0.216 259 A C 2.233 179.898 177.584 0.135 0.000 1.186 259 A CA 2.020 54.123 52.037 0.112 0.000 0.620 259 A CB -1.143 17.909 19.000 0.088 0.000 0.822 259 A HN 0.292 nan 8.150 nan 0.000 0.443 260 V N 0.118 120.121 119.914 0.147 0.000 2.255 260 V HA -0.232 3.888 4.120 0.000 0.000 0.247 260 V C 2.855 179.075 176.094 0.209 0.000 1.051 260 V CA 2.125 64.525 62.300 0.167 0.000 1.018 260 V CB -1.673 30.253 31.823 0.172 0.000 0.641 260 V HN 0.612 nan 8.190 nan 0.000 0.445 261 G N -0.285 108.653 108.800 0.229 0.000 2.440 261 G HA2 -0.231 3.729 3.960 0.000 0.000 0.218 261 G HA3 -0.231 3.729 3.960 0.000 0.000 0.218 261 G C 1.597 176.674 174.900 0.296 0.000 1.154 261 G CA 1.134 46.416 45.100 0.302 0.000 0.767 261 G HN 0.465 nan 8.290 nan 0.000 0.552 262 L N 0.525 121.882 121.223 0.223 0.000 2.046 262 L HA -0.050 4.290 4.340 0.000 0.000 0.208 262 L C 3.433 180.419 176.870 0.192 0.000 1.077 262 L CA 0.993 55.950 54.840 0.196 0.000 0.747 262 L CB -0.455 41.712 42.059 0.179 0.000 0.896 262 L HN 0.324 nan 8.230 nan 0.000 0.432 263 A N -0.070 122.860 122.820 0.184 0.000 1.877 263 A HA -0.231 4.089 4.320 0.000 0.000 0.216 263 A C 2.307 180.044 177.584 0.254 0.000 1.186 263 A CA 1.742 53.895 52.037 0.192 0.000 0.620 263 A CB -0.487 18.601 19.000 0.147 0.000 0.822 263 A HN 0.316 nan 8.150 nan 0.000 0.443 264 M N -0.558 119.200 119.600 0.264 0.000 2.117 264 M HA -0.164 4.316 4.480 0.000 0.000 0.262 264 M C 2.490 178.973 176.300 0.304 0.000 1.065 264 M CA 1.497 56.984 55.300 0.311 0.000 1.114 264 M CB -0.409 32.416 32.600 0.375 0.000 1.361 264 M HN 0.490 nan 8.290 nan 0.000 0.408 265 A N -0.284 122.618 122.820 0.136 0.000 1.969 265 A HA -0.165 4.155 4.320 0.000 0.000 0.218 265 A C 1.949 179.487 177.584 -0.076 0.000 1.169 265 A CA 1.110 52.955 52.037 -0.319 0.000 0.635 265 A CB -0.853 17.754 19.000 -0.654 0.000 0.810 265 A HN 0.498 nan 8.150 nan 0.000 0.445 266 F N 0.737 120.657 119.950 -0.050 0.000 2.075 266 F HA -0.152 4.375 4.527 0.000 0.000 0.297 266 F C 2.257 178.054 175.800 -0.005 0.000 1.113 266 F CA 1.978 59.962 58.000 -0.026 0.000 1.218 266 F CB -0.438 38.569 39.000 0.011 0.000 0.984 266 F HN 0.037 nan 8.300 nan 0.000 0.472 267 V N 0.765 120.716 119.914 0.062 0.000 2.220 267 V HA -0.341 3.779 4.120 0.000 0.000 0.246 267 V C 2.106 178.152 176.094 -0.080 0.000 1.049 267 V CA 2.314 64.602 62.300 -0.020 0.000 1.003 267 V CB -0.893 30.992 31.823 0.103 0.000 0.634 267 V HN 0.250 nan 8.190 nan 0.000 0.444 268 D N 0.708 121.111 120.400 0.005 0.000 2.239 268 D HA -0.164 4.476 4.640 0.000 0.000 0.202 268 D C 2.294 178.552 176.300 -0.071 0.000 0.993 268 D CA 1.802 55.807 54.000 0.009 0.000 0.874 268 D CB -0.346 40.525 40.800 0.118 0.000 0.922 268 D HN 0.647 nan 8.370 nan 0.000 0.464 269 S N -0.749 114.856 115.700 -0.159 0.000 2.522 269 S HA 0.000 4.471 4.470 0.000 0.000 0.227 269 S C 1.094 175.570 174.600 -0.207 0.000 0.986 269 S CA -0.050 58.034 58.200 -0.194 0.000 0.929 269 S CB -0.188 62.860 63.200 -0.253 0.000 0.769 269 S HN 0.136 nan 8.310 nan 0.000 0.529 270 L N 1.011 122.098 121.223 -0.227 0.000 2.567 270 L HA 0.455 4.795 4.340 0.000 0.000 0.238 270 L C 0.785 177.591 176.870 -0.106 0.000 1.168 270 L CA -0.766 53.961 54.840 -0.189 0.000 0.817 270 L CB -0.219 41.714 42.059 -0.210 0.000 1.409 270 L HN 0.314 nan 8.230 nan 0.000 0.502 271 N N 0.000 118.652 118.700 -0.080 0.000 1.763 271 N HA 0.000 4.740 4.740 0.000 0.000 0.220 271 N CA 0.000 53.020 53.050 -0.050 0.000 0.885 271 N CB 0.000 38.464 38.487 -0.039 0.000 1.341 271 N HN 0.000 nan 8.380 nan 0.000 0.667