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 2xtv_1_A DATA FIRST_RESID 93 DATA SEQUENCE AGPVTWVMMI ACVVVFIAMQ ILGDQEVMLW LAWPFDPTLK FEFWRYFTHA DATA SEQUENCE LMHFSLMHIL FNLLWWWYLG GAVEKRLGSG KLIVITLISA LLSGYVQQKF DATA SEQUENCE SGPWFGGLTG VVYALMGYVW LRGERDPQSG IYLQRGLIIF ALIWIVAGWF DATA SEQUENCE DLFXXSMANG AHIAGLAVGL AMAFVDSLNA 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 0.000 177.622 177.584 0.063 0.000 1.274 93 A CA 0.000 51.928 52.037 -0.182 0.000 0.836 93 A CB 0.000 18.584 19.000 -0.694 0.000 0.831 94 G N 0.348 109.118 108.800 -0.051 0.000 2.532 94 G HA2 0.599 4.466 3.960 -0.155 0.000 0.291 94 G HA3 0.599 4.466 3.960 -0.155 0.000 0.291 94 G C -1.695 173.327 174.900 0.203 0.000 1.349 94 G CA -1.148 44.008 45.100 0.094 0.000 1.038 94 G HN 0.405 nan 8.290 nan 0.000 0.518 95 P HA -0.041 nan 4.420 nan 0.000 0.217 95 P C 2.045 179.471 177.300 0.210 0.000 1.151 95 P CA 0.448 63.684 63.100 0.225 0.000 0.828 95 P CB 0.069 31.853 31.700 0.140 0.000 0.788 96 V N -0.275 119.728 119.914 0.148 0.000 2.343 96 V HA -0.234 3.793 4.120 -0.155 0.000 0.247 96 V C 2.342 178.622 176.094 0.310 0.000 1.051 96 V CA 2.534 64.948 62.300 0.191 0.000 1.036 96 V CB -1.905 30.005 31.823 0.144 0.000 0.654 96 V HN 0.183 nan 8.190 nan 0.000 0.451 97 T N -1.097 113.551 114.554 0.157 0.000 2.652 97 T HA -0.257 4.000 4.350 -0.155 0.000 0.267 97 T C 1.537 176.411 174.700 0.289 0.000 1.039 97 T CA 2.158 64.336 62.100 0.130 0.000 1.153 97 T CB -0.408 68.224 68.868 -0.395 0.000 0.863 97 T HN 0.610 nan 8.240 nan 0.000 0.428 98 W N 0.694 122.160 121.300 0.276 0.000 2.381 98 W HA -0.008 4.558 4.660 -0.157 0.000 0.301 98 W C 2.462 179.082 176.519 0.168 0.000 1.205 98 W CA -0.086 57.392 57.345 0.222 0.000 1.285 98 W CB -0.675 28.873 29.460 0.146 0.000 1.133 98 W HN -0.014 nan 8.180 nan 0.000 0.521 99 V N 0.551 120.682 119.914 0.361 0.000 2.407 99 V HA -0.354 3.673 4.120 -0.155 0.000 0.248 99 V C 2.112 178.292 176.094 0.143 0.000 1.055 99 V CA 1.981 64.409 62.300 0.214 0.000 1.049 99 V CB -0.804 31.111 31.823 0.154 0.000 0.662 99 V HN 0.182 nan 8.190 nan 0.000 0.455 100 M N -0.321 119.364 119.600 0.142 0.000 2.117 100 M HA -0.153 4.234 4.480 -0.155 0.000 0.262 100 M C 2.010 178.246 176.300 -0.108 0.000 1.065 100 M CA 1.998 57.243 55.300 -0.091 0.000 1.114 100 M CB -0.484 31.851 32.600 -0.442 0.000 1.361 100 M HN 0.234 nan 8.290 nan 0.000 0.408 101 M N -0.763 118.875 119.600 0.064 0.000 2.117 101 M HA -0.163 4.224 4.480 -0.155 0.000 0.262 101 M C 2.098 178.451 176.300 0.089 0.000 1.065 101 M CA 1.659 57.014 55.300 0.091 0.000 1.114 101 M CB -0.616 32.144 32.600 0.266 0.000 1.361 101 M HN 0.283 nan 8.290 nan 0.000 0.408 102 I N 0.317 120.971 120.570 0.140 0.000 2.163 102 I HA -0.291 3.786 4.170 -0.155 0.000 0.243 102 I C 2.777 178.918 176.117 0.041 0.000 1.085 102 I CA 1.382 62.736 61.300 0.090 0.000 1.347 102 I CB -0.636 37.421 38.000 0.096 0.000 1.044 102 I HN 0.276 nan 8.210 nan 0.000 0.408 103 A N -0.063 122.773 122.820 0.026 0.000 1.883 103 A HA -0.264 3.963 4.320 -0.155 0.000 0.217 103 A C 2.449 180.037 177.584 0.007 0.000 1.186 103 A CA 2.106 54.145 52.037 0.003 0.000 0.624 103 A CB -1.331 17.661 19.000 -0.013 0.000 0.822 103 A HN 0.566 nan 8.150 nan 0.000 0.444 104 C N -1.384 117.911 119.300 -0.008 0.000 2.429 104 C HA -0.032 4.335 4.460 -0.155 0.000 0.277 104 C C 2.765 177.786 174.990 0.052 0.000 1.262 104 C CA 0.963 59.995 59.018 0.024 0.000 1.733 104 C CB -1.227 26.495 27.740 -0.031 0.000 2.010 104 C HN 0.461 nan 8.230 nan 0.000 0.483 105 V N 0.578 120.506 119.914 0.023 0.000 2.307 105 V HA -0.176 3.851 4.120 -0.155 0.000 0.245 105 V C 2.422 178.570 176.094 0.090 0.000 1.045 105 V CA 2.009 64.340 62.300 0.052 0.000 1.024 105 V CB -0.653 31.184 31.823 0.023 0.000 0.651 105 V HN 0.446 nan 8.190 nan 0.000 0.449 106 V N -0.345 119.597 119.914 0.047 0.000 2.343 106 V HA -0.216 3.811 4.120 -0.155 0.000 0.247 106 V C 2.425 178.534 176.094 0.025 0.000 1.051 106 V CA 1.860 64.174 62.300 0.023 0.000 1.036 106 V CB -0.443 31.377 31.823 -0.005 0.000 0.654 106 V HN 0.403 nan 8.190 nan 0.000 0.451 107 V N -0.627 119.311 119.914 0.040 0.000 2.343 107 V HA -0.266 3.760 4.120 -0.155 0.000 0.247 107 V C 2.165 178.295 176.094 0.060 0.000 1.051 107 V CA 2.401 64.721 62.300 0.033 0.000 1.036 107 V CB -0.728 31.119 31.823 0.040 0.000 0.654 107 V HN 0.569 nan 8.190 nan 0.000 0.451 108 F N 0.589 120.519 119.950 -0.033 0.000 2.102 108 F HA -0.165 4.270 4.527 -0.153 0.000 0.298 108 F C 2.104 177.885 175.800 -0.032 0.000 1.105 108 F CA 1.632 59.611 58.000 -0.035 0.000 1.239 108 F CB -0.267 38.714 39.000 -0.032 0.000 0.991 108 F HN 0.059 nan 8.300 nan 0.000 0.474 109 I N 0.238 120.803 120.570 -0.009 0.000 2.208 109 I HA -0.338 3.739 4.170 -0.155 0.000 0.245 109 I C 2.695 178.727 176.117 -0.141 0.000 1.097 109 I CA 1.291 62.531 61.300 -0.100 0.000 1.363 109 I CB -1.027 36.968 38.000 -0.008 0.000 1.051 109 I HN 0.228 nan 8.210 nan 0.000 0.413 110 A N 0.645 123.408 122.820 -0.095 0.000 1.908 110 A HA -0.240 3.987 4.320 -0.155 0.000 0.218 110 A C 2.346 179.863 177.584 -0.110 0.000 1.181 110 A CA 1.809 53.792 52.037 -0.091 0.000 0.627 110 A CB -0.636 18.319 19.000 -0.075 0.000 0.818 110 A HN 0.371 nan 8.150 nan 0.000 0.445 111 M N -0.842 118.668 119.600 -0.150 0.000 2.213 111 M HA -0.186 4.200 4.480 -0.155 0.000 0.263 111 M C 2.273 178.454 176.300 -0.199 0.000 1.062 111 M CA 1.195 56.400 55.300 -0.158 0.000 1.105 111 M CB -0.295 32.188 32.600 -0.194 0.000 1.385 111 M HN 0.348 nan 8.290 nan 0.000 0.417 112 Q N 0.349 119.966 119.800 -0.306 0.000 2.083 112 Q HA -0.006 4.241 4.340 -0.155 0.000 0.198 112 Q C 2.036 177.955 176.000 -0.135 0.000 0.969 112 Q CA 1.514 57.164 55.803 -0.255 0.000 0.838 112 Q CB -0.484 28.060 28.738 -0.322 0.000 0.900 112 Q HN 0.583 nan 8.270 nan 0.000 0.436 113 I N 0.097 120.597 120.570 -0.115 0.000 2.233 113 I HA -0.216 3.860 4.170 -0.155 0.000 0.243 113 I C 1.993 178.081 176.117 -0.049 0.000 1.093 113 I CA 1.011 62.269 61.300 -0.070 0.000 1.380 113 I CB -0.138 37.825 38.000 -0.062 0.000 1.067 113 I HN 0.085 nan 8.210 nan 0.000 0.413 114 L N -0.024 121.171 121.223 -0.046 0.000 2.477 114 L HA 0.311 4.558 4.340 -0.155 0.000 0.220 114 L C 0.870 177.737 176.870 -0.005 0.000 1.106 114 L CA 0.159 54.989 54.840 -0.016 0.000 0.851 114 L CB -0.420 41.637 42.059 -0.003 0.000 0.994 114 L HN 0.417 nan 8.230 nan 0.000 0.462 115 G N 0.251 109.038 108.800 -0.021 0.000 2.675 115 G HA2 -0.193 3.674 3.960 -0.155 0.000 0.686 115 G HA3 -0.193 3.674 3.960 -0.155 0.000 0.686 115 G C -0.338 174.573 174.900 0.019 0.000 1.215 115 G CA -0.372 44.725 45.100 -0.004 0.000 0.777 115 G HN 0.032 nan 8.290 nan 0.000 0.638 116 D N -0.069 120.359 120.400 0.048 0.000 2.123 116 D HA -0.122 4.425 4.640 -0.155 0.000 0.196 116 D C 2.304 178.679 176.300 0.125 0.000 0.992 116 D CA 1.707 55.773 54.000 0.111 0.000 0.833 116 D CB -0.084 40.861 40.800 0.242 0.000 0.954 116 D HN 0.675 nan 8.370 nan 0.000 0.455 117 Q N 0.590 120.432 119.800 0.070 0.000 2.061 117 Q HA -0.233 4.014 4.340 -0.155 0.000 0.204 117 Q C 2.082 178.136 176.000 0.090 0.000 0.984 117 Q CA 1.707 57.529 55.803 0.030 0.000 0.846 117 Q CB -0.053 28.648 28.738 -0.062 0.000 0.902 117 Q HN 0.336 nan 8.270 nan 0.000 0.421 118 E N -0.669 119.592 120.200 0.102 0.000 2.077 118 E HA -0.167 4.089 4.350 -0.155 0.000 0.193 118 E C 1.948 178.723 176.600 0.291 0.000 0.989 118 E CA 1.386 57.892 56.400 0.176 0.000 0.800 118 E CB 0.105 29.896 29.700 0.152 0.000 0.746 118 E HN 0.296 nan 8.360 nan 0.000 0.452 119 V N 1.113 121.154 119.914 0.211 0.000 2.358 119 V HA -0.281 3.746 4.120 -0.155 0.000 0.246 119 V C 2.442 178.713 176.094 0.295 0.000 1.047 119 V CA 1.923 64.358 62.300 0.225 0.000 1.035 119 V CB -0.455 31.426 31.823 0.097 0.000 0.658 119 V HN 0.393 nan 8.190 nan 0.000 0.452 120 M N -0.572 119.190 119.600 0.269 0.000 2.149 120 M HA -0.194 4.192 4.480 -0.155 0.000 0.261 120 M C 2.192 178.702 176.300 0.350 0.000 1.064 120 M CA 1.878 57.371 55.300 0.322 0.000 1.102 120 M CB -0.629 32.217 32.600 0.411 0.000 1.369 120 M HN 0.281 nan 8.290 nan 0.000 0.408 121 L N -1.664 119.745 121.223 0.309 0.000 2.129 121 L HA -0.219 4.028 4.340 -0.155 0.000 0.212 121 L C 2.050 179.082 176.870 0.271 0.000 1.087 121 L CA 1.514 56.528 54.840 0.289 0.000 0.757 121 L CB -0.592 41.553 42.059 0.143 0.000 0.896 121 L HN 0.423 nan 8.230 nan 0.000 0.434 122 W N -0.898 120.535 121.300 0.223 0.000 2.539 122 W HA 0.067 4.628 4.660 -0.164 0.000 0.281 122 W C 2.052 178.687 176.519 0.194 0.000 1.220 122 W CA 0.308 57.765 57.345 0.188 0.000 1.332 122 W CB 0.102 29.637 29.460 0.126 0.000 1.095 122 W HN -0.069 nan 8.180 nan 0.000 0.571 123 L N -0.751 120.708 121.223 0.392 0.000 2.701 123 L HA 0.419 4.666 4.340 -0.155 0.000 0.238 123 L C 1.228 178.209 176.870 0.185 0.000 1.106 123 L CA -0.375 54.632 54.840 0.278 0.000 0.898 123 L CB -0.682 41.508 42.059 0.220 0.000 1.188 123 L HN -0.235 nan 8.230 nan 0.000 0.508 124 A N 0.156 123.084 122.820 0.181 0.000 2.425 124 A HA -0.030 4.197 4.320 -0.155 0.000 0.242 124 A C -0.200 177.381 177.584 -0.005 0.000 1.077 124 A CA -0.330 51.745 52.037 0.063 0.000 0.781 124 A CB 0.069 19.069 19.000 0.001 0.000 1.020 124 A HN 0.310 nan 8.150 nan 0.000 0.494 125 W N 1.928 123.046 121.300 -0.303 0.000 2.477 125 W HA 0.039 4.602 4.660 -0.161 0.000 0.339 125 W C -2.508 173.809 176.519 -0.338 0.000 1.195 125 W CA -0.714 56.438 57.345 -0.320 0.000 1.324 125 W CB 0.008 29.287 29.460 -0.303 0.000 1.170 125 W HN 0.395 nan 8.180 nan 0.000 0.570 126 P HA -0.121 nan 4.420 nan 0.000 0.261 126 P C -0.127 177.022 177.300 -0.253 0.000 1.183 126 P CA 0.719 63.477 63.100 -0.570 0.000 0.761 126 P CB -0.284 31.000 31.700 -0.694 0.000 0.785 127 F N 0.407 120.205 119.950 -0.253 0.000 2.661 127 F HA 0.499 4.956 4.527 -0.116 0.000 0.306 127 F C -0.030 175.712 175.800 -0.095 0.000 1.094 127 F CA -0.505 57.349 58.000 -0.243 0.000 1.254 127 F CB 0.411 39.085 39.000 -0.544 0.000 1.040 127 F HN 0.092 nan 8.300 nan 0.000 0.562 128 D N 0.720 120.919 120.400 -0.335 0.000 2.837 128 D HA 0.213 4.760 4.640 -0.155 0.000 0.220 128 D C -2.412 173.756 176.300 -0.220 0.000 1.236 128 D CA -1.612 52.274 54.000 -0.190 0.000 0.838 128 D CB 2.925 43.599 40.800 -0.210 0.000 1.647 128 D HN -0.307 nan 8.370 nan 0.000 0.486 129 P HA -0.117 nan 4.420 nan 0.000 0.217 129 P C 1.314 178.527 177.300 -0.145 0.000 1.148 129 P CA 1.602 64.626 63.100 -0.128 0.000 0.828 129 P CB 0.018 31.683 31.700 -0.057 0.000 0.783 130 T N -3.770 110.712 114.554 -0.119 0.000 3.072 130 T HA -0.013 4.244 4.350 -0.155 0.000 0.266 130 T C 1.337 175.954 174.700 -0.138 0.000 1.127 130 T CA 0.745 62.798 62.100 -0.078 0.000 1.107 130 T CB -0.930 67.903 68.868 -0.058 0.000 0.910 130 T HN 0.093 nan 8.240 nan 0.000 0.513 131 L N 0.406 121.458 121.223 -0.286 0.000 2.640 131 L HA 0.339 4.586 4.340 -0.155 0.000 0.230 131 L C 2.357 178.946 176.870 -0.468 0.000 1.123 131 L CA -0.094 54.509 54.840 -0.396 0.000 0.900 131 L CB -0.150 41.549 42.059 -0.600 0.000 1.146 131 L HN 0.330 nan 8.230 nan 0.000 0.484 132 K N 0.188 120.309 120.400 -0.465 0.000 2.362 132 K HA -0.078 4.149 4.320 -0.155 0.000 0.200 132 K C 1.007 177.244 176.600 -0.605 0.000 1.046 132 K CA 1.436 57.374 56.287 -0.581 0.000 0.952 132 K CB -0.149 31.956 32.500 -0.660 0.000 0.753 132 K HN 0.160 nan 8.250 nan 0.000 0.466 133 F N 1.894 121.756 119.950 -0.146 0.000 2.695 133 F HA 0.252 4.687 4.527 -0.154 0.000 0.303 133 F C -0.007 175.667 175.800 -0.211 0.000 1.091 133 F CA -0.462 57.503 58.000 -0.060 0.000 1.300 133 F CB 0.239 39.239 39.000 0.001 0.000 1.071 133 F HN -0.060 nan 8.300 nan 0.000 0.578 134 E N 1.754 121.663 120.200 -0.486 0.000 1.852 134 E HA 0.011 4.268 4.350 -0.155 0.000 0.276 134 E C 0.792 176.456 176.600 -1.560 0.000 1.163 134 E CA -0.243 55.342 56.400 -1.359 0.000 1.117 134 E CB -0.318 28.647 29.700 -1.225 0.000 1.124 134 E HN 0.487 nan 8.360 nan 0.000 0.458 135 F N -0.449 119.051 119.950 -0.749 0.000 2.451 135 F HA -0.066 4.369 4.527 -0.153 0.000 0.299 135 F C 1.629 177.422 175.800 -0.012 0.000 1.101 135 F CA -0.227 57.674 58.000 -0.165 0.000 1.436 135 F CB -0.760 38.347 39.000 0.177 0.000 1.074 135 F HN 0.363 nan 8.300 nan 0.000 0.553 136 W N 1.395 122.488 121.300 -0.346 0.000 2.392 136 W HA 0.025 4.589 4.660 -0.159 0.000 0.279 136 W C 1.826 178.352 176.519 0.013 0.000 1.225 136 W CA 0.766 58.098 57.345 -0.022 0.000 1.233 136 W CB -1.105 28.240 29.460 -0.192 0.000 1.122 136 W HN -0.119 nan 8.180 nan 0.000 0.561 137 R N -0.258 119.886 120.500 -0.593 0.000 2.189 137 R HA -0.131 4.115 4.340 -0.155 0.000 0.223 137 R C 1.489 177.497 176.300 -0.487 0.000 1.092 137 R CA 1.267 57.063 56.100 -0.506 0.000 0.989 137 R CB -0.736 29.080 30.300 -0.806 0.000 0.876 137 R HN 0.288 nan 8.270 nan 0.000 0.457 138 Y N -1.130 118.897 120.300 -0.456 0.000 2.616 138 Y HA -0.066 4.392 4.550 -0.153 0.000 0.296 138 Y C 1.005 176.626 175.900 -0.465 0.000 1.154 138 Y CA 0.706 58.369 58.100 -0.728 0.000 1.325 138 Y CB 0.031 37.876 38.460 -1.025 0.000 1.007 138 Y HN 0.002 nan 8.280 nan 0.000 0.542 139 F N -2.914 117.179 119.950 0.238 0.000 2.658 139 F HA 0.045 4.479 4.527 -0.155 0.000 0.293 139 F C 2.284 177.943 175.800 -0.236 0.000 0.986 139 F CA 0.651 58.672 58.000 0.035 0.000 1.182 139 F CB -0.813 38.269 39.000 0.136 0.000 0.965 139 F HN -0.146 nan 8.300 nan 0.000 0.659 140 T N -1.714 112.919 114.554 0.132 0.000 3.007 140 T HA -0.218 4.039 4.350 -0.155 0.000 0.270 140 T C 1.589 176.296 174.700 0.011 0.000 1.107 140 T CA 1.720 63.873 62.100 0.088 0.000 1.118 140 T CB -1.141 67.850 68.868 0.205 0.000 0.889 140 T HN 0.558 nan 8.240 nan 0.000 0.506 141 H N 1.676 120.829 119.070 0.139 0.000 2.426 141 H HA 0.229 4.690 4.556 -0.157 0.000 0.298 141 H C 2.235 177.639 175.328 0.127 0.000 1.107 141 H CA 0.985 57.078 56.048 0.076 0.000 1.298 141 H CB -0.942 28.804 29.762 -0.026 0.000 1.377 141 H HN 0.483 nan 8.280 nan 0.000 0.519 142 A N 1.281 123.961 122.820 -0.234 0.000 2.125 142 A HA 0.010 4.237 4.320 -0.155 0.000 0.219 142 A C 2.147 179.695 177.584 -0.059 0.000 1.156 142 A CA 1.148 53.167 52.037 -0.030 0.000 0.671 142 A CB -0.653 18.319 19.000 -0.047 0.000 0.794 142 A HN 0.504 nan 8.150 nan 0.000 0.459 143 L N -1.190 120.003 121.223 -0.050 0.000 2.554 143 L HA 0.155 4.401 4.340 -0.155 0.000 0.226 143 L C 0.614 177.459 176.870 -0.041 0.000 1.137 143 L CA -0.005 54.818 54.840 -0.028 0.000 0.863 143 L CB -0.264 41.795 42.059 -0.000 0.000 0.985 143 L HN 0.358 nan 8.230 nan 0.000 0.451 144 M N -0.741 118.778 119.600 -0.136 0.000 2.238 144 M HA 0.318 4.705 4.480 -0.155 0.000 0.350 144 M C -0.916 175.070 176.300 -0.523 0.000 1.138 144 M CA -0.228 54.942 55.300 -0.217 0.000 1.040 144 M CB 1.415 33.915 32.600 -0.166 0.000 1.639 144 M HN -0.023 nan 8.290 nan 0.000 0.451 145 H N 0.911 119.835 119.070 -0.243 0.000 2.679 145 H HA 0.436 4.899 4.556 -0.155 0.000 0.367 145 H C -0.757 174.531 175.328 -0.068 0.000 1.162 145 H CA -0.446 55.514 56.048 -0.147 0.000 1.181 145 H CB 1.452 31.055 29.762 -0.266 0.000 1.693 145 H HN 0.584 nan 8.280 nan 0.000 0.538 146 F N -0.271 120.145 119.950 0.777 0.000 2.706 146 F HA 0.262 4.688 4.527 -0.169 0.000 0.313 146 F C 0.297 176.376 175.800 0.464 0.000 1.096 146 F CA -0.032 58.274 58.000 0.510 0.000 1.219 146 F CB 0.755 39.964 39.000 0.348 0.000 1.051 146 F HN 0.451 nan 8.300 nan 0.000 0.568 147 S N -1.321 114.770 115.700 0.651 0.000 2.611 147 S HA 0.324 4.701 4.470 -0.155 0.000 0.268 147 S C 0.060 174.842 174.600 0.303 0.000 1.156 147 S CA -0.752 57.734 58.200 0.477 0.000 0.817 147 S CB 1.085 64.503 63.200 0.363 0.000 1.122 147 S HN -0.048 nan 8.310 nan 0.000 0.466 148 L N 0.862 122.221 121.223 0.226 0.000 2.083 148 L HA 0.066 4.313 4.340 -0.155 0.000 0.209 148 L C 2.335 179.121 176.870 -0.140 0.000 1.083 148 L CA 1.894 56.716 54.840 -0.031 0.000 0.752 148 L CB -0.793 41.289 42.059 0.039 0.000 0.899 148 L HN 0.793 nan 8.230 nan 0.000 0.433 149 M N -1.680 117.915 119.600 -0.007 0.000 2.175 149 M HA -0.207 4.179 4.480 -0.155 0.000 0.264 149 M C 2.292 178.626 176.300 0.058 0.000 1.063 149 M CA 1.518 56.787 55.300 -0.052 0.000 1.119 149 M CB -1.560 31.078 32.600 0.063 0.000 1.377 149 M HN 0.489 nan 8.290 nan 0.000 0.415 150 H N -0.143 118.976 119.070 0.083 0.000 2.290 150 H HA -0.162 4.299 4.556 -0.158 0.000 0.298 150 H C 2.242 177.597 175.328 0.044 0.000 1.087 150 H CA 1.839 58.025 56.048 0.230 0.000 1.291 150 H CB 0.125 30.116 29.762 0.382 0.000 1.369 150 H HN 0.320 nan 8.280 nan 0.000 0.492 151 I N 0.191 120.560 120.570 -0.335 0.000 2.353 151 I HA -0.198 3.879 4.170 -0.155 0.000 0.248 151 I C 2.331 178.134 176.117 -0.523 0.000 1.119 151 I CA 0.591 61.403 61.300 -0.814 0.000 1.417 151 I CB -0.007 37.358 38.000 -1.057 0.000 1.078 151 I HN 0.265 nan 8.210 nan 0.000 0.421 152 L N 0.777 121.720 121.223 -0.468 0.000 1.970 152 L HA -0.210 4.037 4.340 -0.155 0.000 0.212 152 L C 2.051 178.656 176.870 -0.441 0.000 1.071 152 L CA 2.221 56.751 54.840 -0.517 0.000 0.751 152 L CB -1.018 40.618 42.059 -0.706 0.000 0.889 152 L HN 0.164 nan 8.230 nan 0.000 0.432 153 F N 0.048 119.924 119.950 -0.123 0.000 2.234 153 F HA -0.114 4.319 4.527 -0.157 0.000 0.299 153 F C 2.350 178.169 175.800 0.031 0.000 1.087 153 F CA 1.071 59.019 58.000 -0.086 0.000 1.340 153 F CB -1.156 37.901 39.000 0.096 0.000 1.031 153 F HN 0.228 nan 8.300 nan 0.000 0.500 154 N N 0.397 119.269 118.700 0.286 0.000 2.120 154 N HA -0.124 4.523 4.740 -0.155 0.000 0.188 154 N C 2.010 177.636 175.510 0.192 0.000 1.024 154 N CA 1.077 54.304 53.050 0.295 0.000 0.852 154 N CB -0.591 38.033 38.487 0.230 0.000 1.003 154 N HN 0.240 nan 8.380 nan 0.000 0.424 155 L N 0.197 121.423 121.223 0.005 0.000 2.156 155 L HA -0.031 4.216 4.340 -0.155 0.000 0.208 155 L C 2.051 179.007 176.870 0.143 0.000 1.095 155 L CA 0.498 55.379 54.840 0.068 0.000 0.770 155 L CB -0.340 41.671 42.059 -0.079 0.000 0.914 155 L HN 0.150 nan 8.230 nan 0.000 0.439 156 L N -1.512 119.705 121.223 -0.009 0.000 2.017 156 L HA -0.214 4.033 4.340 -0.155 0.000 0.208 156 L C 2.437 179.340 176.870 0.056 0.000 1.073 156 L CA 1.801 56.603 54.840 -0.064 0.000 0.745 156 L CB -0.527 41.351 42.059 -0.302 0.000 0.894 156 L HN 0.309 nan 8.230 nan 0.000 0.432 157 W N -0.722 120.618 121.300 0.067 0.000 2.358 157 W HA -0.249 4.317 4.660 -0.158 0.000 0.303 157 W C 2.571 179.162 176.519 0.120 0.000 1.208 157 W CA 0.559 57.916 57.345 0.020 0.000 1.274 157 W CB -0.474 28.849 29.460 -0.227 0.000 1.138 157 W HN 0.322 nan 8.180 nan 0.000 0.515 158 W N 0.206 121.651 121.300 0.241 0.000 2.335 158 W HA -0.277 4.292 4.660 -0.151 0.000 0.311 158 W C 2.019 178.590 176.519 0.086 0.000 1.213 158 W CA 1.860 59.288 57.345 0.138 0.000 1.274 158 W CB -1.357 28.168 29.460 0.108 0.000 1.148 158 W HN 0.136 nan 8.180 nan 0.000 0.498 159 W N 0.864 122.154 121.300 -0.018 0.000 2.358 159 W HA -0.293 4.273 4.660 -0.156 0.000 0.303 159 W C 2.603 178.984 176.519 -0.230 0.000 1.208 159 W CA 2.940 60.148 57.345 -0.227 0.000 1.274 159 W CB -1.381 27.991 29.460 -0.147 0.000 1.138 159 W HN 0.060 nan 8.180 nan 0.000 0.515 160 Y N 0.391 120.557 120.300 -0.223 0.000 2.153 160 Y HA -0.129 4.327 4.550 -0.156 0.000 0.289 160 Y C 2.203 177.875 175.900 -0.380 0.000 1.127 160 Y CA 2.614 60.461 58.100 -0.422 0.000 1.131 160 Y CB -0.790 37.626 38.460 -0.073 0.000 0.995 160 Y HN -0.064 nan 8.280 nan 0.000 0.505 161 L N -0.772 120.295 121.223 -0.260 0.000 2.049 161 L HA 0.020 4.266 4.340 -0.155 0.000 0.203 161 L C 2.741 179.328 176.870 -0.472 0.000 1.074 161 L CA 1.116 55.751 54.840 -0.341 0.000 0.749 161 L CB -1.284 40.745 42.059 -0.050 0.000 0.907 161 L HN 0.335 nan 8.230 nan 0.000 0.439 162 G N -0.011 108.410 108.800 -0.631 0.000 2.440 162 G HA2 -0.204 3.662 3.960 -0.155 0.000 0.218 162 G HA3 -0.204 3.662 3.960 -0.155 0.000 0.218 162 G C 1.609 176.041 174.900 -0.779 0.000 1.154 162 G CA 0.795 45.332 45.100 -0.939 0.000 0.767 162 G HN 0.477 nan 8.290 nan 0.000 0.552 163 G N 1.111 109.425 108.800 -0.810 0.000 2.440 163 G HA2 0.013 3.880 3.960 -0.155 0.000 0.218 163 G HA3 0.013 3.880 3.960 -0.155 0.000 0.218 163 G C 2.052 176.614 174.900 -0.564 0.000 1.154 163 G CA 1.606 46.272 45.100 -0.724 0.000 0.767 163 G HN 0.664 nan 8.290 nan 0.000 0.552 164 A N 0.094 122.558 122.820 -0.594 0.000 1.877 164 A HA 0.071 4.297 4.320 -0.155 0.000 0.216 164 A C 2.627 180.020 177.584 -0.318 0.000 1.186 164 A CA 1.867 53.623 52.037 -0.468 0.000 0.620 164 A CB -0.714 17.947 19.000 -0.565 0.000 0.822 164 A HN 0.260 nan 8.150 nan 0.000 0.443 165 V N 0.012 119.738 119.914 -0.314 0.000 2.255 165 V HA -0.306 3.721 4.120 -0.155 0.000 0.247 165 V C 2.565 178.533 176.094 -0.210 0.000 1.051 165 V CA 2.489 64.653 62.300 -0.227 0.000 1.018 165 V CB -0.760 30.897 31.823 -0.276 0.000 0.641 165 V HN 0.792 nan 8.190 nan 0.000 0.445 166 E N 0.463 120.507 120.200 -0.259 0.000 2.051 166 E HA -0.256 4.000 4.350 -0.155 0.000 0.192 166 E C 2.385 178.898 176.600 -0.146 0.000 0.991 166 E CA 1.980 58.264 56.400 -0.192 0.000 0.799 166 E CB -0.196 29.378 29.700 -0.211 0.000 0.748 166 E HN 0.606 nan 8.360 nan 0.000 0.449 167 K N 1.047 121.342 120.400 -0.175 0.000 2.026 167 K HA -0.097 4.130 4.320 -0.155 0.000 0.208 167 K C 2.086 178.630 176.600 -0.093 0.000 1.048 167 K CA 1.619 57.829 56.287 -0.128 0.000 0.929 167 K CB -0.565 31.840 32.500 -0.159 0.000 0.713 167 K HN 0.024 nan 8.250 nan 0.000 0.439 168 R N -0.586 119.853 120.500 -0.101 0.000 2.156 168 R HA 0.286 4.533 4.340 -0.155 0.000 0.207 168 R C 2.126 178.400 176.300 -0.043 0.000 1.040 168 R CA 0.965 57.028 56.100 -0.062 0.000 1.013 168 R CB 0.041 30.307 30.300 -0.056 0.000 0.931 168 R HN 0.473 nan 8.270 nan 0.000 0.465 169 L N -0.993 120.198 121.223 -0.054 0.000 2.701 169 L HA 0.342 4.589 4.340 -0.155 0.000 0.238 169 L C 0.485 177.328 176.870 -0.045 0.000 1.106 169 L CA 0.151 54.970 54.840 -0.035 0.000 0.898 169 L CB 0.547 42.594 42.059 -0.020 0.000 1.188 169 L HN 0.231 nan 8.230 nan 0.000 0.508 170 G N -0.373 108.391 108.800 -0.059 0.000 2.587 170 G HA2 -0.184 3.683 3.960 -0.155 0.000 0.686 170 G HA3 -0.184 3.683 3.960 -0.155 0.000 0.686 170 G C 0.245 175.110 174.900 -0.059 0.000 1.236 170 G CA -0.258 44.813 45.100 -0.049 0.000 0.820 170 G HN -0.100 nan 8.290 nan 0.000 0.645 171 S N 0.248 115.925 115.700 -0.039 0.000 2.383 171 S HA -0.085 4.292 4.470 -0.155 0.000 0.229 171 S C 2.709 177.294 174.600 -0.024 0.000 1.030 171 S CA 2.552 60.736 58.200 -0.028 0.000 1.002 171 S CB -0.524 62.676 63.200 0.001 0.000 0.829 171 S HN 1.724 nan 8.310 nan 0.000 0.467 172 G N 1.833 110.621 108.800 -0.021 0.000 2.446 172 G HA2 -0.277 3.590 3.960 -0.155 0.000 0.217 172 G HA3 -0.277 3.590 3.960 -0.155 0.000 0.217 172 G C 1.419 176.299 174.900 -0.033 0.000 1.168 172 G CA 1.393 46.483 45.100 -0.017 0.000 0.771 172 G HN 0.419 nan 8.290 nan 0.000 0.551 173 K N 0.152 120.518 120.400 -0.057 0.000 2.032 173 K HA -0.054 4.173 4.320 -0.155 0.000 0.209 173 K C 2.329 178.848 176.600 -0.134 0.000 1.048 173 K CA 1.113 57.340 56.287 -0.101 0.000 0.927 173 K CB -0.783 31.643 32.500 -0.123 0.000 0.712 173 K HN 0.242 nan 8.250 nan 0.000 0.441 174 L N 0.749 121.896 121.223 -0.127 0.000 2.017 174 L HA -0.055 4.191 4.340 -0.155 0.000 0.208 174 L C 2.066 178.934 176.870 -0.004 0.000 1.073 174 L CA 1.647 56.416 54.840 -0.119 0.000 0.745 174 L CB -0.488 41.481 42.059 -0.151 0.000 0.894 174 L HN 0.307 nan 8.230 nan 0.000 0.432 175 I N -1.631 118.950 120.570 0.019 0.000 2.163 175 I HA -0.319 3.757 4.170 -0.155 0.000 0.243 175 I C 2.311 178.452 176.117 0.041 0.000 1.085 175 I CA 1.386 62.717 61.300 0.050 0.000 1.347 175 I CB -0.403 37.613 38.000 0.027 0.000 1.044 175 I HN 0.096 nan 8.210 nan 0.000 0.408 176 V N 1.006 120.928 119.914 0.014 0.000 2.307 176 V HA -0.268 3.758 4.120 -0.155 0.000 0.245 176 V C 2.296 178.422 176.094 0.052 0.000 1.045 176 V CA 1.837 64.154 62.300 0.028 0.000 1.024 176 V CB -0.438 31.392 31.823 0.012 0.000 0.651 176 V HN 0.328 nan 8.190 nan 0.000 0.449 177 I N 0.117 120.691 120.570 0.007 0.000 2.208 177 I HA -0.261 3.816 4.170 -0.155 0.000 0.245 177 I C 2.549 178.748 176.117 0.137 0.000 1.097 177 I CA 1.969 63.285 61.300 0.028 0.000 1.363 177 I CB -0.709 37.228 38.000 -0.103 0.000 1.051 177 I HN 0.325 nan 8.210 nan 0.000 0.413 178 T N 1.258 115.913 114.554 0.169 0.000 2.737 178 T HA -0.102 4.155 4.350 -0.155 0.000 0.265 178 T C 1.964 176.820 174.700 0.259 0.000 1.038 178 T CA 1.223 63.481 62.100 0.263 0.000 1.144 178 T CB -0.290 68.774 68.868 0.327 0.000 0.866 178 T HN 0.227 nan 8.240 nan 0.000 0.434 179 L N 0.194 121.536 121.223 0.198 0.000 2.027 179 L HA -0.015 4.231 4.340 -0.155 0.000 0.206 179 L C 2.504 179.627 176.870 0.421 0.000 1.074 179 L CA 1.246 56.236 54.840 0.249 0.000 0.745 179 L CB -0.545 41.517 42.059 0.006 0.000 0.898 179 L HN 0.264 nan 8.230 nan 0.000 0.433 180 I N -0.271 120.471 120.570 0.286 0.000 2.202 180 I HA -0.280 3.797 4.170 -0.155 0.000 0.242 180 I C 2.831 179.121 176.117 0.287 0.000 1.091 180 I CA 1.616 63.079 61.300 0.272 0.000 1.368 180 I CB -0.353 37.759 38.000 0.187 0.000 1.058 180 I HN 0.347 nan 8.210 nan 0.000 0.410 181 S N 1.377 117.243 115.700 0.277 0.000 2.382 181 S HA -0.123 4.254 4.470 -0.155 0.000 0.228 181 S C 2.225 177.034 174.600 0.349 0.000 1.027 181 S CA 0.855 59.227 58.200 0.287 0.000 0.991 181 S CB -0.558 62.809 63.200 0.278 0.000 0.823 181 S HN 0.399 nan 8.310 nan 0.000 0.469 182 A N 1.898 124.963 122.820 0.409 0.000 1.898 182 A HA 0.112 4.338 4.320 -0.155 0.000 0.216 182 A C 2.237 180.178 177.584 0.596 0.000 1.181 182 A CA 1.512 53.854 52.037 0.508 0.000 0.620 182 A CB -0.888 18.395 19.000 0.470 0.000 0.819 182 A HN 0.531 nan 8.150 nan 0.000 0.442 183 L N -0.778 120.746 121.223 0.502 0.000 1.994 183 L HA -0.100 4.147 4.340 -0.155 0.000 0.208 183 L C 2.240 179.349 176.870 0.399 0.000 1.071 183 L CA 2.166 57.244 54.840 0.396 0.000 0.745 183 L CB -0.647 41.576 42.059 0.274 0.000 0.892 183 L HN 0.334 nan 8.230 nan 0.000 0.431 184 L N -0.591 120.813 121.223 0.301 0.000 2.027 184 L HA -0.121 4.126 4.340 -0.155 0.000 0.206 184 L C 2.754 179.747 176.870 0.206 0.000 1.074 184 L CA 2.117 57.097 54.840 0.234 0.000 0.745 184 L CB -0.997 41.169 42.059 0.180 0.000 0.898 184 L HN 0.601 nan 8.230 nan 0.000 0.433 185 S N -1.032 114.792 115.700 0.207 0.000 2.382 185 S HA -0.093 4.284 4.470 -0.155 0.000 0.228 185 S C 2.117 176.692 174.600 -0.041 0.000 1.027 185 S CA 0.870 59.138 58.200 0.112 0.000 0.991 185 S CB -1.602 61.721 63.200 0.205 0.000 0.823 185 S HN 0.485 nan 8.310 nan 0.000 0.469 186 G N 0.163 109.005 108.800 0.070 0.000 2.402 186 G HA2 -0.179 3.688 3.960 -0.155 0.000 0.216 186 G HA3 -0.179 3.688 3.960 -0.155 0.000 0.216 186 G C 1.280 175.705 174.900 -0.792 0.000 1.162 186 G CA 0.837 45.763 45.100 -0.290 0.000 0.777 186 G HN 0.582 nan 8.290 nan 0.000 0.539 187 Y N 1.238 121.239 120.300 -0.499 0.000 2.128 187 Y HA -0.153 4.305 4.550 -0.153 0.000 0.284 187 Y C 2.830 178.492 175.900 -0.396 0.000 1.154 187 Y CA 1.768 59.589 58.100 -0.465 0.000 1.149 187 Y CB -0.305 38.155 38.460 -0.000 0.000 0.976 187 Y HN 0.040 nan 8.280 nan 0.000 0.505 188 V N 0.295 120.078 119.914 -0.218 0.000 2.358 188 V HA -0.301 3.726 4.120 -0.155 0.000 0.246 188 V C 2.330 178.234 176.094 -0.316 0.000 1.047 188 V CA 2.112 64.300 62.300 -0.186 0.000 1.035 188 V CB -0.850 30.947 31.823 -0.045 0.000 0.658 188 V HN 0.360 nan 8.190 nan 0.000 0.452 189 Q N 1.101 120.556 119.800 -0.575 0.000 2.061 189 Q HA -0.275 3.972 4.340 -0.155 0.000 0.204 189 Q C 2.217 177.774 176.000 -0.739 0.000 0.984 189 Q CA 2.507 57.848 55.803 -0.770 0.000 0.846 189 Q CB -0.424 27.545 28.738 -1.281 0.000 0.902 189 Q HN 0.862 nan 8.270 nan 0.000 0.421 190 Q N -0.655 118.591 119.800 -0.923 0.000 2.167 190 Q HA -0.048 4.199 4.340 -0.155 0.000 0.202 190 Q C 2.014 177.729 176.000 -0.474 0.000 0.970 190 Q CA 2.323 57.728 55.803 -0.664 0.000 0.855 190 Q CB -0.884 27.303 28.738 -0.918 0.000 0.911 190 Q HN 0.329 nan 8.270 nan 0.000 0.438 191 K N 0.544 120.618 120.400 -0.543 0.000 2.097 191 K HA -0.057 4.170 4.320 -0.155 0.000 0.206 191 K C 1.748 178.116 176.600 -0.386 0.000 1.049 191 K CA 1.512 57.513 56.287 -0.477 0.000 0.933 191 K CB -1.133 31.017 32.500 -0.583 0.000 0.717 191 K HN 0.381 nan 8.250 nan 0.000 0.442 192 F N 1.178 120.916 119.950 -0.352 0.000 2.187 192 F HA -0.035 4.397 4.527 -0.159 0.000 0.295 192 F C 2.111 177.773 175.800 -0.230 0.000 1.091 192 F CA 1.835 59.670 58.000 -0.275 0.000 1.308 192 F CB 0.560 39.381 39.000 -0.299 0.000 1.030 192 F HN 0.287 nan 8.300 nan 0.000 0.487 193 S N -1.256 114.402 115.700 -0.070 0.000 3.082 193 S HA 0.573 4.950 4.470 -0.155 0.000 0.253 193 S C 0.300 174.880 174.600 -0.034 0.000 0.961 193 S CA -0.089 58.075 58.200 -0.060 0.000 1.129 193 S CB 0.006 63.167 63.200 -0.064 0.000 1.083 193 S HN 0.625 nan 8.310 nan 0.000 0.605 194 G N 2.901 111.656 108.800 -0.074 0.000 2.710 194 G HA2 -0.061 3.806 3.960 -0.155 0.000 0.668 194 G HA3 -0.061 3.806 3.960 -0.155 0.000 0.668 194 G C -2.512 172.391 174.900 0.004 0.000 1.320 194 G CA -0.257 44.830 45.100 -0.022 0.000 0.860 194 G HN 0.190 nan 8.290 nan 0.000 0.538 195 P HA 0.119 nan 4.420 nan 0.000 0.249 195 P C 0.091 177.150 177.300 -0.403 0.000 1.229 195 P CA 0.652 63.626 63.100 -0.211 0.000 0.788 195 P CB 0.043 31.518 31.700 -0.375 0.000 1.072 196 W N 2.475 123.851 121.300 0.126 0.000 2.085 196 W HA 0.396 5.053 4.660 -0.006 0.000 0.392 196 W C 0.023 176.591 176.519 0.083 0.000 0.862 196 W CA -0.778 56.580 57.345 0.023 0.000 1.542 196 W CB -0.562 28.880 29.460 -0.030 0.000 1.672 196 W HN -0.104 nan 8.180 nan 0.000 0.309 197 F N 0.259 120.300 119.950 0.151 0.000 2.745 197 F HA 0.996 5.428 4.527 -0.158 0.000 0.316 197 F C -0.037 175.987 175.800 0.373 0.000 1.155 197 F CA -1.760 56.304 58.000 0.107 0.000 0.937 197 F CB 1.107 40.105 39.000 -0.004 0.000 1.361 197 F HN 0.126 nan 8.300 nan 0.000 0.472 198 G N -0.897 108.342 108.800 0.732 0.000 2.523 198 G HA2 0.739 4.606 3.960 -0.155 0.000 0.291 198 G HA3 0.739 4.606 3.960 -0.155 0.000 0.291 198 G C -0.839 174.432 174.900 0.618 0.000 1.450 198 G CA -0.143 45.354 45.100 0.662 0.000 0.790 198 G HN 2.288 nan 8.290 nan 0.000 0.496 199 G N -1.728 107.213 108.800 0.235 0.000 2.423 199 G HA2 0.186 4.052 3.960 -0.155 0.000 0.684 199 G HA3 0.186 4.052 3.960 -0.155 0.000 0.684 199 G C 0.150 175.140 174.900 0.151 0.000 1.309 199 G CA -0.203 44.782 45.100 -0.191 0.000 0.950 199 G HN 1.250 nan 8.290 nan 0.000 0.587 200 L N 0.839 122.211 121.223 0.248 0.000 2.611 200 L HA 0.119 4.366 4.340 -0.155 0.000 0.229 200 L C 2.758 179.904 176.870 0.460 0.000 1.137 200 L CA 0.911 55.964 54.840 0.355 0.000 0.901 200 L CB -0.281 41.979 42.059 0.334 0.000 1.098 200 L HN 0.760 nan 8.230 nan 0.000 0.456 201 T N -0.193 114.681 114.554 0.533 0.000 2.720 201 T HA -0.164 4.093 4.350 -0.155 0.000 0.268 201 T C 1.925 176.875 174.700 0.415 0.000 1.037 201 T CA 1.580 63.995 62.100 0.525 0.000 1.144 201 T CB -0.297 68.763 68.868 0.319 0.000 0.864 201 T HN 0.572 nan 8.240 nan 0.000 0.444 202 G N 1.074 110.092 108.800 0.364 0.000 2.421 202 G HA2 -0.182 3.685 3.960 -0.155 0.000 0.216 202 G HA3 -0.182 3.685 3.960 -0.155 0.000 0.216 202 G C 1.713 176.851 174.900 0.397 0.000 1.171 202 G CA 0.918 46.240 45.100 0.370 0.000 0.775 202 G HN 0.440 nan 8.290 nan 0.000 0.543 203 V N 0.537 120.687 119.914 0.392 0.000 2.332 203 V HA -0.187 3.840 4.120 -0.155 0.000 0.248 203 V C 3.040 179.363 176.094 0.383 0.000 1.055 203 V CA 1.553 64.081 62.300 0.380 0.000 1.038 203 V CB -0.466 31.581 31.823 0.374 0.000 0.651 203 V HN 0.250 nan 8.190 nan 0.000 0.450 204 V N -1.310 118.846 119.914 0.403 0.000 2.343 204 V HA -0.283 3.744 4.120 -0.155 0.000 0.247 204 V C 2.187 178.401 176.094 0.199 0.000 1.051 204 V CA 2.057 64.522 62.300 0.275 0.000 1.036 204 V CB -0.787 31.157 31.823 0.202 0.000 0.654 204 V HN 0.505 nan 8.190 nan 0.000 0.451 205 Y N 0.692 121.126 120.300 0.222 0.000 2.128 205 Y HA -0.257 4.199 4.550 -0.155 0.000 0.284 205 Y C 2.532 178.534 175.900 0.170 0.000 1.154 205 Y CA 1.711 59.930 58.100 0.198 0.000 1.149 205 Y CB -0.880 37.717 38.460 0.228 0.000 0.976 205 Y HN 0.197 nan 8.280 nan 0.000 0.505 206 A N -0.167 122.869 122.820 0.359 0.000 1.883 206 A HA -0.186 4.040 4.320 -0.155 0.000 0.217 206 A C 2.272 180.005 177.584 0.249 0.000 1.186 206 A CA 1.798 54.008 52.037 0.289 0.000 0.624 206 A CB -1.119 18.044 19.000 0.272 0.000 0.822 206 A HN 0.484 nan 8.150 nan 0.000 0.444 207 L N -1.238 120.105 121.223 0.201 0.000 2.093 207 L HA -0.190 4.057 4.340 -0.155 0.000 0.208 207 L C 2.886 179.832 176.870 0.126 0.000 1.085 207 L CA 1.288 56.213 54.840 0.142 0.000 0.755 207 L CB -0.431 41.677 42.059 0.081 0.000 0.904 207 L HN 0.438 nan 8.230 nan 0.000 0.435 208 M N -0.691 118.935 119.600 0.044 0.000 2.067 208 M HA -0.156 4.230 4.480 -0.155 0.000 0.260 208 M C 2.370 178.750 176.300 0.133 0.000 1.069 208 M CA 2.086 57.373 55.300 -0.021 0.000 1.117 208 M CB -1.015 31.442 32.600 -0.238 0.000 1.334 208 M HN 0.360 nan 8.290 nan 0.000 0.407 209 G N -0.986 107.920 108.800 0.177 0.000 2.440 209 G HA2 -0.280 3.586 3.960 -0.155 0.000 0.218 209 G HA3 -0.280 3.586 3.960 -0.155 0.000 0.218 209 G C 1.357 176.432 174.900 0.292 0.000 1.154 209 G CA 0.851 46.114 45.100 0.271 0.000 0.767 209 G HN 0.431 nan 8.290 nan 0.000 0.552 210 Y N 0.912 121.306 120.300 0.157 0.000 2.133 210 Y HA -0.105 4.352 4.550 -0.155 0.000 0.287 210 Y C 2.925 178.875 175.900 0.083 0.000 1.134 210 Y CA 1.756 59.923 58.100 0.111 0.000 1.133 210 Y CB -0.286 38.218 38.460 0.073 0.000 0.987 210 Y HN 0.036 nan 8.280 nan 0.000 0.502 211 V N -0.782 119.280 119.914 0.247 0.000 2.358 211 V HA -0.282 3.745 4.120 -0.155 0.000 0.246 211 V C 2.009 178.163 176.094 0.099 0.000 1.047 211 V CA 1.904 64.285 62.300 0.135 0.000 1.035 211 V CB -1.019 30.853 31.823 0.082 0.000 0.658 211 V HN 0.718 nan 8.190 nan 0.000 0.452 212 W N 0.515 121.814 121.300 -0.001 0.000 2.354 212 W HA -0.215 4.353 4.660 -0.155 0.000 0.315 212 W C 2.153 178.660 176.519 -0.019 0.000 1.206 212 W CA 1.936 59.285 57.345 0.007 0.000 1.290 212 W CB -0.523 28.941 29.460 0.006 0.000 1.152 212 W HN 0.203 nan 8.180 nan 0.000 0.489 213 L N 1.436 122.536 121.223 -0.205 0.000 2.056 213 L HA -0.050 4.197 4.340 -0.155 0.000 0.207 213 L C 2.649 179.270 176.870 -0.414 0.000 1.078 213 L CA 2.308 56.838 54.840 -0.516 0.000 0.749 213 L CB -1.191 40.766 42.059 -0.170 0.000 0.901 213 L HN 0.007 nan 8.230 nan 0.000 0.433 214 R N -0.288 119.980 120.500 -0.386 0.000 2.096 214 R HA -0.084 4.163 4.340 -0.155 0.000 0.235 214 R C 2.156 178.318 176.300 -0.230 0.000 1.127 214 R CA 1.622 57.504 56.100 -0.363 0.000 0.968 214 R CB -1.126 28.863 30.300 -0.519 0.000 0.861 214 R HN 0.450 nan 8.270 nan 0.000 0.440 215 G N 0.026 108.714 108.800 -0.188 0.000 2.408 215 G HA2 -0.190 3.677 3.960 -0.155 0.000 0.217 215 G HA3 -0.190 3.677 3.960 -0.155 0.000 0.217 215 G C 1.147 175.947 174.900 -0.167 0.000 1.150 215 G CA 0.503 45.549 45.100 -0.090 0.000 0.776 215 G HN 0.299 nan 8.290 nan 0.000 0.542 216 E N 0.541 120.545 120.200 -0.327 0.000 2.076 216 E HA 0.001 4.258 4.350 -0.155 0.000 0.190 216 E C 2.693 179.144 176.600 -0.247 0.000 0.979 216 E CA 0.451 56.644 56.400 -0.344 0.000 0.807 216 E CB -0.142 29.181 29.700 -0.628 0.000 0.761 216 E HN 0.385 nan 8.360 nan 0.000 0.454 217 R N 0.333 120.684 120.500 -0.248 0.000 2.161 217 R HA -0.028 4.218 4.340 -0.155 0.000 0.213 217 R C 0.412 176.635 176.300 -0.127 0.000 1.055 217 R CA 0.900 56.903 56.100 -0.162 0.000 0.996 217 R CB 0.239 30.458 30.300 -0.135 0.000 0.901 217 R HN -0.051 nan 8.270 nan 0.000 0.456 218 D N -0.790 119.529 120.400 -0.134 0.000 2.849 218 D HA 0.170 4.717 4.640 -0.155 0.000 0.314 218 D C -2.135 174.114 176.300 -0.084 0.000 1.210 218 D CA -2.042 51.896 54.000 -0.102 0.000 0.756 218 D CB 0.964 41.701 40.800 -0.104 0.000 1.222 218 D HN -0.198 nan 8.370 nan 0.000 0.521 219 P HA -0.179 nan 4.420 nan 0.000 0.217 219 P C 1.249 178.514 177.300 -0.057 0.000 1.148 219 P CA 1.159 64.211 63.100 -0.079 0.000 0.828 219 P CB 0.255 31.896 31.700 -0.099 0.000 0.783 220 Q N -0.420 119.349 119.800 -0.052 0.000 2.364 220 Q HA -0.121 4.126 4.340 -0.155 0.000 0.209 220 Q C 2.146 178.132 176.000 -0.023 0.000 0.977 220 Q CA 1.606 57.386 55.803 -0.038 0.000 0.885 220 Q CB -0.570 28.145 28.738 -0.038 0.000 0.941 220 Q HN 0.386 nan 8.270 nan 0.000 0.464 221 S N -0.882 114.805 115.700 -0.022 0.000 2.469 221 S HA -0.059 4.317 4.470 -0.155 0.000 0.238 221 S C 1.658 176.265 174.600 0.012 0.000 0.998 221 S CA 0.772 58.968 58.200 -0.007 0.000 0.957 221 S CB -0.241 62.953 63.200 -0.010 0.000 0.764 221 S HN 0.561 nan 8.310 nan 0.000 0.514 222 G N 0.498 109.316 108.800 0.030 0.000 2.179 222 G HA2 -0.200 3.667 3.960 -0.155 0.000 0.260 222 G HA3 -0.200 3.667 3.960 -0.155 0.000 0.260 222 G C 0.013 174.995 174.900 0.136 0.000 0.977 222 G CA 0.259 45.402 45.100 0.073 0.000 0.641 222 G HN 0.508 nan 8.290 nan 0.000 0.533 223 I N 0.717 121.352 120.570 0.108 0.000 2.428 223 I HA 0.704 4.781 4.170 -0.155 0.000 0.296 223 I C 0.310 176.554 176.117 0.212 0.000 0.985 223 I CA -0.926 60.417 61.300 0.070 0.000 1.260 223 I CB 0.875 38.889 38.000 0.024 0.000 1.389 223 I HN 0.413 nan 8.210 nan 0.000 0.484 224 Y N 4.783 125.053 120.300 -0.051 0.000 2.638 224 Y HA 0.501 4.958 4.550 -0.155 0.000 0.334 224 Y C -1.932 174.011 175.900 0.072 0.000 1.182 224 Y CA -1.463 56.634 58.100 -0.005 0.000 1.102 224 Y CB 0.663 39.122 38.460 -0.001 0.000 1.343 224 Y HN 0.262 nan 8.280 nan 0.000 0.463 225 L N 3.881 125.235 121.223 0.218 0.000 2.264 225 L HA 0.478 4.724 4.340 -0.155 0.000 0.287 225 L C -0.248 176.834 176.870 0.354 0.000 1.039 225 L CA -0.414 54.592 54.840 0.277 0.000 0.829 225 L CB 0.917 43.186 42.059 0.350 0.000 1.211 225 L HN 0.813 nan 8.230 nan 0.000 0.427 226 Q N 3.577 123.570 119.800 0.321 0.000 2.349 226 Q HA 0.042 4.289 4.340 -0.155 0.000 0.287 226 Q C 0.954 177.104 176.000 0.251 0.000 1.044 226 Q CA 0.328 56.333 55.803 0.336 0.000 0.918 226 Q CB 0.767 29.667 28.738 0.270 0.000 1.242 226 Q HN 0.545 nan 8.270 nan 0.000 0.405 227 R N 1.734 122.361 120.500 0.212 0.000 2.091 227 R HA -0.185 4.062 4.340 -0.155 0.000 0.238 227 R C 2.171 178.536 176.300 0.110 0.000 1.136 227 R CA 1.392 57.583 56.100 0.151 0.000 0.959 227 R CB -0.576 29.794 30.300 0.115 0.000 0.856 227 R HN 0.907 nan 8.270 nan 0.000 0.437 228 G N 1.114 109.978 108.800 0.107 0.000 2.469 228 G HA2 -0.246 3.620 3.960 -0.155 0.000 0.219 228 G HA3 -0.246 3.620 3.960 -0.155 0.000 0.219 228 G C 1.387 176.358 174.900 0.120 0.000 1.150 228 G CA 0.631 45.780 45.100 0.081 0.000 0.763 228 G HN 0.174 nan 8.290 nan 0.000 0.561 229 L N 0.049 121.370 121.223 0.164 0.000 2.240 229 L HA 0.178 4.425 4.340 -0.155 0.000 0.211 229 L C 2.704 179.749 176.870 0.292 0.000 1.106 229 L CA 0.048 55.038 54.840 0.251 0.000 0.793 229 L CB -0.162 41.977 42.059 0.135 0.000 0.927 229 L HN 0.191 nan 8.230 nan 0.000 0.446 230 I N 0.001 120.678 120.570 0.178 0.000 2.264 230 I HA -0.336 3.741 4.170 -0.155 0.000 0.248 230 I C 2.354 178.502 176.117 0.051 0.000 1.111 230 I CA 1.521 62.876 61.300 0.090 0.000 1.382 230 I CB -0.242 37.797 38.000 0.065 0.000 1.060 230 I HN 0.197 nan 8.210 nan 0.000 0.418 231 I N 0.120 120.698 120.570 0.013 0.000 2.127 231 I HA -0.330 3.747 4.170 -0.155 0.000 0.241 231 I C 2.355 178.437 176.117 -0.058 0.000 1.075 231 I CA 1.791 63.030 61.300 -0.102 0.000 1.334 231 I CB -0.462 37.376 38.000 -0.270 0.000 1.040 231 I HN 0.071 nan 8.210 nan 0.000 0.405 232 F N 0.856 120.900 119.950 0.158 0.000 2.234 232 F HA -0.090 4.344 4.527 -0.155 0.000 0.299 232 F C 2.562 178.604 175.800 0.404 0.000 1.087 232 F CA 1.023 59.168 58.000 0.241 0.000 1.340 232 F CB -0.942 38.164 39.000 0.176 0.000 1.031 232 F HN -0.008 nan 8.300 nan 0.000 0.500 233 A N 0.295 123.405 122.820 0.484 0.000 1.883 233 A HA -0.158 4.069 4.320 -0.155 0.000 0.217 233 A C 2.278 179.938 177.584 0.127 0.000 1.186 233 A CA 1.550 53.631 52.037 0.073 0.000 0.624 233 A CB -1.094 17.736 19.000 -0.283 0.000 0.822 233 A HN 0.375 nan 8.150 nan 0.000 0.444 234 L N -0.661 120.607 121.223 0.075 0.000 2.046 234 L HA -0.174 4.072 4.340 -0.155 0.000 0.208 234 L C 2.495 179.434 176.870 0.115 0.000 1.077 234 L CA 1.194 56.054 54.840 0.033 0.000 0.747 234 L CB -0.576 41.465 42.059 -0.030 0.000 0.896 234 L HN 0.382 nan 8.230 nan 0.000 0.432 235 I N -1.253 119.427 120.570 0.184 0.000 2.179 235 I HA -0.327 3.749 4.170 -0.155 0.000 0.242 235 I C 2.442 178.748 176.117 0.315 0.000 1.088 235 I CA 1.736 63.169 61.300 0.223 0.000 1.357 235 I CB -0.392 37.768 38.000 0.266 0.000 1.051 235 I HN 0.395 nan 8.210 nan 0.000 0.409 236 W N 1.844 123.281 121.300 0.229 0.000 2.358 236 W HA -0.187 4.380 4.660 -0.155 0.000 0.303 236 W C 2.259 178.903 176.519 0.208 0.000 1.208 236 W CA 1.579 59.112 57.345 0.313 0.000 1.274 236 W CB -0.191 29.500 29.460 0.385 0.000 1.138 236 W HN -0.007 nan 8.180 nan 0.000 0.515 237 I N -0.272 120.440 120.570 0.236 0.000 2.142 237 I HA -0.344 3.733 4.170 -0.155 0.000 0.240 237 I C 2.188 178.346 176.117 0.067 0.000 1.078 237 I CA 1.569 62.897 61.300 0.046 0.000 1.343 237 I CB -1.052 36.957 38.000 0.015 0.000 1.046 237 I HN -0.184 nan 8.210 nan 0.000 0.405 238 V N 0.960 120.921 119.914 0.078 0.000 2.343 238 V HA -0.279 3.748 4.120 -0.155 0.000 0.247 238 V C 2.698 178.902 176.094 0.184 0.000 1.051 238 V CA 1.903 64.291 62.300 0.147 0.000 1.036 238 V CB -1.060 30.844 31.823 0.136 0.000 0.654 238 V HN 0.494 nan 8.190 nan 0.000 0.451 239 A N 0.678 123.504 122.820 0.010 0.000 1.883 239 A HA -0.131 4.096 4.320 -0.155 0.000 0.217 239 A C 2.421 179.724 177.584 -0.468 0.000 1.186 239 A CA 2.101 54.006 52.037 -0.220 0.000 0.624 239 A CB -1.259 17.533 19.000 -0.347 0.000 0.822 239 A HN 0.532 nan 8.150 nan 0.000 0.444 240 G N -2.118 106.353 108.800 -0.549 0.000 2.422 240 G HA2 -0.250 3.617 3.960 -0.155 0.000 0.218 240 G HA3 -0.250 3.617 3.960 -0.155 0.000 0.218 240 G C 1.476 176.262 174.900 -0.191 0.000 1.140 240 G CA 0.732 45.550 45.100 -0.470 0.000 0.775 240 G HN 0.636 nan 8.290 nan 0.000 0.545 241 W N 0.542 121.675 121.300 -0.278 0.000 2.342 241 W HA -0.020 4.550 4.660 -0.150 0.000 0.297 241 W C 0.889 177.070 176.519 -0.563 0.000 1.213 241 W CA 0.648 57.752 57.345 -0.401 0.000 1.251 241 W CB -0.112 29.060 29.460 -0.479 0.000 1.136 241 W HN 0.244 nan 8.180 nan 0.000 0.526 242 F N 1.189 121.144 119.950 0.009 0.000 2.639 242 F HA 0.099 4.532 4.527 -0.156 0.000 0.300 242 F C 0.255 175.976 175.800 -0.132 0.000 1.109 242 F CA 0.222 58.190 58.000 -0.053 0.000 1.335 242 F CB -0.555 38.443 39.000 -0.003 0.000 1.014 242 F HN -0.245 nan 8.300 nan 0.000 0.537 243 D N 0.611 120.948 120.400 -0.105 0.000 2.746 243 D HA -0.205 4.342 4.640 -0.155 0.000 0.236 243 D C 1.140 177.381 176.300 -0.098 0.000 1.129 243 D CA 0.528 54.449 54.000 -0.131 0.000 0.691 243 D CB -1.368 39.368 40.800 -0.108 0.000 1.077 243 D HN 0.348 nan 8.370 nan 0.000 0.432 244 L N -1.202 119.910 121.223 -0.186 0.000 2.418 244 L HA 0.064 4.311 4.340 -0.155 0.000 0.218 244 L C 1.023 177.887 176.870 -0.009 0.000 1.125 244 L CA 0.650 55.423 54.840 -0.111 0.000 0.835 244 L CB -0.137 41.848 42.059 -0.124 0.000 0.953 244 L HN 0.187 nan 8.230 nan 0.000 0.454 249 M N -1.287 118.135 119.600 -0.297 0.000 2.206 249 M HA 0.166 4.553 4.480 -0.155 0.000 0.197 249 M C 0.769 176.786 176.300 -0.472 0.000 0.375 249 M CA 1.930 57.010 55.300 -0.367 0.000 0.410 249 M CB -2.717 29.725 32.600 -0.263 0.000 1.204 249 M HN 2.428 nan 8.290 nan 0.000 0.932 250 A N -1.278 121.187 122.820 -0.592 0.000 2.589 250 A HA 0.501 4.728 4.320 -0.155 0.000 0.283 250 A C 1.256 178.159 177.584 -1.135 0.000 1.187 250 A CA 0.677 52.231 52.037 -0.804 0.000 0.957 250 A CB -0.023 18.543 19.000 -0.724 0.000 1.175 250 A HN 0.896 nan 8.150 nan 0.000 0.532 251 N N 1.236 119.342 118.700 -0.990 0.000 2.120 251 N HA -0.122 4.525 4.740 -0.155 0.000 0.188 251 N C 1.883 176.918 175.510 -0.793 0.000 1.024 251 N CA 1.770 54.167 53.050 -1.087 0.000 0.852 251 N CB -0.435 37.063 38.487 -1.649 0.000 1.003 251 N HN 0.487 nan 8.380 nan 0.000 0.424 252 G N 0.603 108.948 108.800 -0.758 0.000 2.440 252 G HA2 -0.197 3.670 3.960 -0.155 0.000 0.218 252 G HA3 -0.197 3.670 3.960 -0.155 0.000 0.218 252 G C 1.637 176.272 174.900 -0.441 0.000 1.154 252 G CA 1.214 45.963 45.100 -0.584 0.000 0.767 252 G HN 0.450 nan 8.290 nan 0.000 0.552 253 A N 0.370 122.864 122.820 -0.544 0.000 1.933 253 A HA -0.035 4.192 4.320 -0.155 0.000 0.218 253 A C 2.043 179.510 177.584 -0.195 0.000 1.175 253 A CA 1.734 53.559 52.037 -0.353 0.000 0.628 253 A CB -0.698 18.044 19.000 -0.429 0.000 0.814 253 A HN 0.617 nan 8.150 nan 0.000 0.444 254 H N -0.927 117.914 119.070 -0.381 0.000 2.389 254 H HA -0.025 4.437 4.556 -0.157 0.000 0.299 254 H C 1.836 176.912 175.328 -0.419 0.000 1.081 254 H CA 0.795 56.496 56.048 -0.578 0.000 1.345 254 H CB 0.023 29.113 29.762 -1.120 0.000 1.393 254 H HN 0.337 nan 8.280 nan 0.000 0.520 255 I N 1.095 121.593 120.570 -0.120 0.000 2.315 255 I HA -0.185 3.892 4.170 -0.155 0.000 0.248 255 I C 2.724 178.882 176.117 0.069 0.000 1.117 255 I CA 0.945 62.273 61.300 0.047 0.000 1.404 255 I CB -1.253 36.797 38.000 0.082 0.000 1.071 255 I HN 0.260 nan 8.210 nan 0.000 0.419 256 A N 1.123 123.959 122.820 0.026 0.000 1.908 256 A HA -0.135 4.091 4.320 -0.155 0.000 0.218 256 A C 2.525 180.186 177.584 0.128 0.000 1.181 256 A CA 1.987 54.067 52.037 0.071 0.000 0.627 256 A CB -1.342 17.689 19.000 0.052 0.000 0.818 256 A HN 0.421 nan 8.150 nan 0.000 0.445 257 G N -0.244 108.644 108.800 0.148 0.000 2.421 257 G HA2 -0.157 3.710 3.960 -0.155 0.000 0.216 257 G HA3 -0.157 3.710 3.960 -0.155 0.000 0.216 257 G C 1.483 176.539 174.900 0.260 0.000 1.171 257 G CA 1.205 46.439 45.100 0.224 0.000 0.775 257 G HN 0.521 nan 8.290 nan 0.000 0.543 258 L N 1.513 122.907 121.223 0.286 0.000 2.042 258 L HA 0.075 4.321 4.340 -0.155 0.000 0.210 258 L C 3.020 180.027 176.870 0.228 0.000 1.076 258 L CA 2.208 57.232 54.840 0.307 0.000 0.749 258 L CB -0.778 41.493 42.059 0.354 0.000 0.893 258 L HN 0.242 nan 8.230 nan 0.000 0.432 259 A N -1.234 121.697 122.820 0.184 0.000 1.902 259 A HA -0.145 4.082 4.320 -0.155 0.000 0.217 259 A C 2.282 179.967 177.584 0.167 0.000 1.181 259 A CA 1.929 54.057 52.037 0.153 0.000 0.623 259 A CB -1.101 17.970 19.000 0.119 0.000 0.818 259 A HN 0.313 nan 8.150 nan 0.000 0.443 260 V N -0.124 119.899 119.914 0.182 0.000 2.287 260 V HA -0.206 3.821 4.120 -0.155 0.000 0.248 260 V C 2.805 179.036 176.094 0.229 0.000 1.053 260 V CA 2.090 64.504 62.300 0.191 0.000 1.027 260 V CB -1.385 30.554 31.823 0.194 0.000 0.646 260 V HN 0.619 nan 8.190 nan 0.000 0.447 261 G N -0.558 108.396 108.800 0.258 0.000 2.402 261 G HA2 -0.177 3.690 3.960 -0.155 0.000 0.216 261 G HA3 -0.177 3.690 3.960 -0.155 0.000 0.216 261 G C 1.590 176.678 174.900 0.314 0.000 1.162 261 G CA 0.833 46.132 45.100 0.331 0.000 0.777 261 G HN 0.456 nan 8.290 nan 0.000 0.539 262 L N 0.652 122.020 121.223 0.243 0.000 2.027 262 L HA -0.031 4.216 4.340 -0.155 0.000 0.206 262 L C 3.430 180.418 176.870 0.197 0.000 1.074 262 L CA 1.006 55.967 54.840 0.202 0.000 0.745 262 L CB -0.457 41.713 42.059 0.185 0.000 0.898 262 L HN 0.298 nan 8.230 nan 0.000 0.433 263 A N 0.056 122.995 122.820 0.198 0.000 1.865 263 A HA -0.255 3.972 4.320 -0.155 0.000 0.217 263 A C 2.315 180.052 177.584 0.256 0.000 1.191 263 A CA 1.992 54.160 52.037 0.218 0.000 0.623 263 A CB -0.557 18.548 19.000 0.175 0.000 0.826 263 A HN 0.341 nan 8.150 nan 0.000 0.444 264 M N -0.599 119.158 119.600 0.261 0.000 2.117 264 M HA -0.162 4.225 4.480 -0.155 0.000 0.262 264 M C 2.524 178.995 176.300 0.284 0.000 1.065 264 M CA 1.473 56.951 55.300 0.297 0.000 1.114 264 M CB -0.472 32.340 32.600 0.353 0.000 1.361 264 M HN 0.500 nan 8.290 nan 0.000 0.408 265 A N 0.177 123.082 122.820 0.141 0.000 1.898 265 A HA -0.181 4.046 4.320 -0.155 0.000 0.216 265 A C 1.986 179.524 177.584 -0.076 0.000 1.181 265 A CA 1.304 53.164 52.037 -0.295 0.000 0.620 265 A CB -0.938 17.739 19.000 -0.538 0.000 0.819 265 A HN 0.504 nan 8.150 nan 0.000 0.442 266 F N 1.005 120.911 119.950 -0.074 0.000 2.046 266 F HA -0.185 4.249 4.527 -0.156 0.000 0.297 266 F C 2.243 178.029 175.800 -0.024 0.000 1.123 266 F CA 2.159 60.130 58.000 -0.049 0.000 1.199 266 F CB -0.629 38.365 39.000 -0.009 0.000 0.972 266 F HN 0.024 nan 8.300 nan 0.000 0.474 267 V N 0.722 120.564 119.914 -0.119 0.000 2.343 267 V HA -0.306 3.721 4.120 -0.155 0.000 0.247 267 V C 2.093 178.084 176.094 -0.171 0.000 1.051 267 V CA 2.256 64.426 62.300 -0.216 0.000 1.036 267 V CB -0.827 30.994 31.823 -0.004 0.000 0.654 267 V HN 0.291 nan 8.190 nan 0.000 0.451 268 D N -0.010 120.354 120.400 -0.060 0.000 2.178 268 D HA -0.109 4.438 4.640 -0.155 0.000 0.201 268 D C 2.380 178.622 176.300 -0.097 0.000 0.980 268 D CA 1.498 55.480 54.000 -0.029 0.000 0.842 268 D CB -0.174 40.678 40.800 0.087 0.000 0.948 268 D HN 0.390 nan 8.370 nan 0.000 0.472 269 S N -0.171 115.430 115.700 -0.165 0.000 2.436 269 S HA 0.058 4.435 4.470 -0.155 0.000 0.228 269 S C 2.072 176.556 174.600 -0.193 0.000 1.014 269 S CA 0.175 58.273 58.200 -0.169 0.000 0.950 269 S CB 0.184 63.282 63.200 -0.171 0.000 0.784 269 S HN 0.253 nan 8.310 nan 0.000 0.504 270 L N 1.466 122.520 121.223 -0.282 0.000 2.068 270 L HA -0.050 4.197 4.340 -0.155 0.000 0.204 270 L C 2.133 178.910 176.870 -0.155 0.000 1.076 270 L CA 0.825 55.509 54.840 -0.260 0.000 0.753 270 L CB -0.670 41.158 42.059 -0.384 0.000 0.910 270 L HN 0.250 nan 8.230 nan 0.000 0.439 271 N N 0.798 119.419 118.700 -0.133 0.000 2.084 271 N HA -0.072 4.574 4.740 -0.155 0.000 0.190 271 N C 1.128 176.601 175.510 -0.063 0.000 1.030 271 N CA 1.006 54.008 53.050 -0.080 0.000 0.849 271 N CB -0.508 37.944 38.487 -0.058 0.000 1.012 271 N HN 0.251 nan 8.380 nan 0.000 0.423 272 A N 0.000 122.782 122.820 -0.063 0.000 2.254 272 A HA 0.000 4.227 4.320 -0.155 0.000 0.244 272 A CA 0.000 52.007 52.037 -0.049 0.000 0.836 272 A CB 0.000 18.969 19.000 -0.052 0.000 0.831 272 A HN 0.000 nan 8.150 nan 0.000 0.486