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 1t4v_1_H DATA FIRST_RESID 37 DATA SEQUENCE IVEGSDAEIG MSPWQVMLFR KSPQELLcGA SLISDRWVLT AAHcLLYPPW DATA SEQUENCE DKNFTENDLL VRIGKHSRTR YERNIEKISM LEKIYIHPRY NWRENLDRDI DATA SEQUENCE ALMKLKKPVA FSDYIHPVCL PDRETAASLL QAGYKGRVTG WGNLKEXXGQ DATA SEQUENCE PSVLQVVNLP IVERPVcKDS TRIRITDNMF cAGYKPDEGK RGDAcEGDSG DATA SEQUENCE GPFVMKSPFN NRWYQMGIVS WGEGcDRDGK YGFYTHVFRL KKWIQKVIDQ DATA SEQUENCE F 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 37 I HA 0.000 nan 4.170 nan 0.000 0.288 37 I C 0.000 176.154 176.117 0.062 0.000 1.063 37 I CA 0.000 61.338 61.300 0.064 0.000 1.566 37 I CB 0.000 38.022 38.000 0.036 0.000 1.214 38 V N 5.839 125.795 119.914 0.070 0.000 2.448 38 V HA 0.283 nan 4.120 nan 0.000 0.295 38 V C -0.302 175.831 176.094 0.065 0.000 1.025 38 V CA -1.582 60.756 62.300 0.063 0.000 0.859 38 V CB 1.547 33.409 31.823 0.065 0.000 0.988 38 V HN 0.870 9.110 8.190 0.082 0.000 0.431 39 E N 0.854 121.084 120.200 0.051 0.000 2.868 39 E HA -0.356 nan 4.350 nan 0.000 0.278 39 E C -0.607 176.023 176.600 0.050 0.000 1.009 39 E CA 0.684 57.112 56.400 0.046 0.000 0.856 39 E CB -1.878 27.852 29.700 0.050 0.000 1.428 39 E HN 0.779 9.165 8.360 0.044 0.000 0.423 40 G N -3.431 105.397 108.800 0.045 0.000 2.583 40 G HA2 0.308 nan 3.960 nan 0.000 0.280 40 G HA3 0.308 nan 3.960 nan 0.000 0.280 40 G C -1.284 173.629 174.900 0.023 0.000 1.376 40 G CA -0.687 44.436 45.100 0.037 0.000 1.043 40 G HN -0.329 7.942 8.290 0.043 0.045 0.538 41 S N -2.353 113.354 115.700 0.012 0.000 2.667 41 S HA 0.246 nan 4.470 nan 0.000 0.292 41 S C -1.763 172.835 174.600 -0.003 0.000 1.126 41 S CA -0.932 57.273 58.200 0.009 0.000 0.881 41 S CB 2.955 66.162 63.200 0.012 0.000 1.132 41 S HN 0.147 8.462 8.310 0.008 0.000 0.492 42 D N 1.264 121.667 120.400 0.006 0.000 2.424 42 D HA -0.037 nan 4.640 nan 0.000 0.244 42 D C -0.399 175.916 176.300 0.025 0.000 1.134 42 D CA 0.586 54.593 54.000 0.010 0.000 0.881 42 D CB 0.236 41.060 40.800 0.039 0.000 1.191 42 D HN 0.000 8.378 8.370 0.013 0.000 0.445 43 A N 5.218 128.054 122.820 0.027 0.000 2.445 43 A HA -0.057 nan 4.320 nan 0.000 0.242 43 A C -0.833 176.822 177.584 0.117 0.000 1.075 43 A CA -0.057 52.002 52.037 0.037 0.000 0.777 43 A CB 1.024 20.023 19.000 -0.003 0.000 1.013 43 A HN 0.541 8.578 8.150 -0.015 0.104 0.493 44 E N 0.745 120.951 120.200 0.010 0.000 2.408 44 E HA -0.093 nan 4.350 nan 0.000 0.259 44 E C 0.157 176.686 176.600 -0.118 0.000 1.110 44 E CA -0.732 55.643 56.400 -0.040 0.000 0.929 44 E CB 0.790 30.454 29.700 -0.060 0.000 0.971 44 E HN -0.293 8.052 8.360 -0.025 0.000 0.438 45 I N 0.651 121.088 120.570 -0.222 0.000 2.710 45 I HA -0.259 nan 4.170 nan 0.000 0.286 45 I C 1.483 177.525 176.117 -0.125 0.000 1.181 45 I CA 1.879 63.021 61.300 -0.263 0.000 1.430 45 I CB -0.835 37.041 38.000 -0.206 0.000 1.367 45 I HN 0.277 8.374 8.210 -0.189 0.000 0.577 46 G N 6.851 115.604 108.800 -0.078 0.000 2.189 46 G HA2 -0.465 nan 3.960 nan 0.000 0.267 46 G HA3 -0.465 nan 3.960 nan 0.000 0.267 46 G C 0.196 174.930 174.900 -0.276 0.000 0.975 46 G CA 0.604 45.617 45.100 -0.145 0.000 0.644 46 G HN 0.341 8.613 8.290 -0.030 0.000 0.537 47 M N -0.343 119.098 119.600 -0.264 0.000 2.117 47 M HA -0.261 nan 4.480 nan 0.000 0.262 47 M C -0.522 175.414 176.300 -0.606 0.000 1.065 47 M CA 2.963 58.057 55.300 -0.343 0.000 1.114 47 M CB 0.758 33.216 32.600 -0.236 0.000 1.361 47 M HN -0.627 7.485 8.290 -0.193 0.062 0.408 48 S N -4.105 111.202 115.700 -0.655 0.000 2.158 48 S HA 0.470 nan 4.470 nan 0.000 0.160 48 S C -1.993 171.955 174.600 -1.086 0.000 1.693 48 S CA -3.030 54.521 58.200 -1.081 0.000 1.251 48 S CB 0.565 63.381 63.200 -0.640 0.000 1.153 48 S HN -0.107 7.934 8.310 -0.448 0.000 0.439 49 P HA 0.089 nan 4.420 nan 0.000 0.245 49 P C -0.241 176.841 177.300 -0.364 0.000 1.212 49 P CA 1.080 63.833 63.100 -0.578 0.000 0.774 49 P CB -0.046 31.407 31.700 -0.411 0.000 0.999 50 W N -3.928 117.339 121.300 -0.056 0.000 3.197 50 W HA 0.158 nan 4.660 nan 0.000 0.274 50 W C -0.772 175.749 176.519 0.003 0.000 1.297 50 W CA -2.537 54.786 57.345 -0.036 0.000 1.662 50 W CB -1.325 28.105 29.460 -0.050 0.000 1.106 50 W HN -0.406 6.605 8.180 -1.837 0.067 0.663 51 Q N 2.230 122.023 119.800 -0.012 0.000 2.289 51 Q HA 0.024 nan 4.340 nan 0.000 0.273 51 Q C -1.486 174.617 176.000 0.172 0.000 1.029 51 Q CA 0.851 56.691 55.803 0.063 0.000 0.896 51 Q CB -0.246 28.400 28.738 -0.153 0.000 1.182 51 Q HN -0.327 7.591 8.270 -0.315 0.163 0.385 52 V N 7.050 127.107 119.914 0.239 0.000 2.715 52 V HA 0.595 nan 4.120 nan 0.000 0.310 52 V C -1.721 174.613 176.094 0.401 0.000 1.054 52 V CA -2.226 60.244 62.300 0.283 0.000 0.928 52 V CB 2.603 34.554 31.823 0.215 0.000 1.007 52 V HN 0.234 8.463 8.190 0.218 0.091 0.437 53 M N 4.026 123.835 119.600 0.349 0.000 2.149 53 M HA 0.496 nan 4.480 nan 0.000 0.342 53 M C -1.845 174.560 176.300 0.175 0.000 1.068 53 M CA -1.083 54.385 55.300 0.279 0.000 0.991 53 M CB 2.619 35.159 32.600 -0.100 0.000 1.596 53 M HN 0.467 8.907 8.290 0.249 0.000 0.439 54 L N 6.937 128.265 121.223 0.176 0.000 2.313 54 L HA 0.447 nan 4.340 nan 0.000 0.282 54 L C -2.149 174.789 176.870 0.114 0.000 1.092 54 L CA 0.171 55.077 54.840 0.110 0.000 0.831 54 L CB 0.610 42.705 42.059 0.059 0.000 1.159 54 L HN 0.456 8.813 8.230 0.211 0.000 0.442 55 F N 7.629 127.525 119.950 -0.090 0.000 2.518 55 F HA 0.519 nan 4.527 nan 0.000 0.323 55 F C -2.515 173.199 175.800 -0.143 0.000 1.129 55 F CA -1.979 55.954 58.000 -0.110 0.000 0.920 55 F CB 4.394 43.336 39.000 -0.096 0.000 1.160 55 F HN 0.881 9.263 8.300 0.138 0.000 0.440 56 R N 6.743 126.770 120.500 -0.790 0.000 2.347 56 R HA 0.127 nan 4.340 nan 0.000 0.304 56 R C 1.002 176.928 176.300 -0.624 0.000 1.072 56 R CA 0.247 55.976 56.100 -0.618 0.000 0.980 56 R CB 0.972 30.965 30.300 -0.513 0.000 0.986 56 R HN 1.041 8.662 8.270 -0.900 0.110 0.448 57 K N 6.803 127.044 120.400 -0.265 0.000 2.009 57 K HA -0.319 nan 4.320 nan 0.000 0.210 57 K C -0.694 175.834 176.600 -0.120 0.000 1.049 57 K CA 3.025 59.247 56.287 -0.108 0.000 0.929 57 K CB 0.422 32.901 32.500 -0.036 0.000 0.714 57 K HN -0.143 7.981 8.250 -0.211 0.000 0.440 58 S N -5.476 110.155 115.700 -0.116 0.000 2.652 58 S HA 0.274 nan 4.470 nan 0.000 0.273 58 S C -2.205 172.362 174.600 -0.055 0.000 1.172 58 S CA -2.173 55.982 58.200 -0.075 0.000 1.009 58 S CB 1.270 64.451 63.200 -0.032 0.000 1.094 58 S HN -0.447 7.798 8.310 -0.109 0.000 0.471 59 P HA -0.014 nan 4.420 nan 0.000 0.271 59 P C -1.327 175.863 177.300 -0.185 0.000 1.216 59 P CA -0.255 62.794 63.100 -0.085 0.000 0.776 59 P CB 0.678 32.344 31.700 -0.057 0.000 0.881 60 Q N 1.127 120.819 119.800 -0.180 0.000 2.283 60 Q HA -0.124 nan 4.340 nan 0.000 0.269 60 Q C -0.935 174.781 176.000 -0.473 0.000 1.187 60 Q CA 0.762 56.344 55.803 -0.368 0.000 0.922 60 Q CB -0.435 28.328 28.738 0.042 0.000 1.323 60 Q HN 0.297 8.513 8.270 -0.090 0.000 0.432 61 E N 0.478 120.201 120.200 -0.794 0.000 2.383 61 E HA 0.244 nan 4.350 nan 0.000 0.275 61 E C -1.929 174.412 176.600 -0.430 0.000 0.918 61 E CA -2.697 53.442 56.400 -0.435 0.000 0.764 61 E CB 2.973 32.551 29.700 -0.204 0.000 1.252 61 E HN -0.213 7.418 8.360 -1.044 0.103 0.449 62 L N 2.547 123.727 121.223 -0.071 0.000 2.530 62 L HA -0.085 nan 4.340 nan 0.000 0.273 62 L C -0.531 176.333 176.870 -0.009 0.000 1.141 62 L CA 1.034 55.899 54.840 0.041 0.000 0.905 62 L CB -0.034 42.083 42.059 0.096 0.000 1.202 62 L HN 0.476 8.705 8.230 -0.002 0.000 0.473 63 L N 7.238 128.436 121.223 -0.041 0.000 2.049 63 L HA 0.054 nan 4.340 nan 0.000 0.203 63 L C -0.728 176.181 176.870 0.064 0.000 1.074 63 L CA 1.277 56.099 54.840 -0.031 0.000 0.749 63 L CB 0.680 42.644 42.059 -0.159 0.000 0.907 63 L HN 0.505 8.609 8.230 -0.048 0.097 0.439 64 c N -6.219 112.437 118.600 0.094 0.000 3.275 64 c HA 0.233 nan 4.570 nan 0.000 0.340 64 c C -1.387 172.816 174.090 0.187 0.000 1.366 64 c CA -0.740 55.661 56.329 0.120 0.000 1.227 64 c CB 4.119 46.664 42.510 0.057 0.000 1.512 64 c HN -0.793 7.500 8.230 0.103 0.000 0.461 65 G N -1.570 107.343 108.800 0.188 0.000 2.557 65 G HA2 0.701 nan 3.960 nan 0.000 0.292 65 G HA3 0.701 nan 3.960 nan 0.000 0.292 65 G C -2.732 172.272 174.900 0.174 0.000 1.237 65 G CA -0.963 44.267 45.100 0.216 0.000 0.978 65 G HN 0.552 8.934 8.290 0.153 0.000 0.498 66 A N -2.730 120.204 122.820 0.189 0.000 2.515 66 A HA 0.660 nan 4.320 nan 0.000 0.292 66 A C -2.604 175.100 177.584 0.199 0.000 1.065 66 A CA 0.125 52.269 52.037 0.179 0.000 0.641 66 A CB 2.509 21.612 19.000 0.172 0.000 1.306 66 A HN -0.520 7.751 8.150 0.201 0.000 0.441 67 S N -2.868 112.953 115.700 0.202 0.000 2.546 67 S HA 0.705 nan 4.470 nan 0.000 0.274 67 S C -1.951 172.776 174.600 0.213 0.000 1.121 67 S CA -1.115 57.219 58.200 0.225 0.000 0.887 67 S CB 3.457 66.778 63.200 0.203 0.000 1.094 67 S HN 0.496 8.922 8.310 0.194 0.000 0.474 68 L N 3.782 125.142 121.223 0.229 0.000 2.257 68 L HA 0.634 nan 4.340 nan 0.000 0.290 68 L C -0.875 176.086 176.870 0.153 0.000 1.044 68 L CA -0.715 54.241 54.840 0.193 0.000 0.810 68 L CB 1.339 43.498 42.059 0.167 0.000 1.193 68 L HN 0.465 8.760 8.230 0.289 0.108 0.425 69 I N 1.748 122.415 120.570 0.162 0.000 4.035 69 I HA 0.404 nan 4.170 nan 0.000 0.321 69 I C -0.624 175.575 176.117 0.136 0.000 1.289 69 I CA -0.067 61.301 61.300 0.114 0.000 1.236 69 I CB 1.256 39.326 38.000 0.116 0.000 1.076 69 I HN 0.141 8.478 8.210 0.213 0.000 0.418 70 S N -0.674 115.161 115.700 0.226 0.000 2.727 70 S HA 0.122 nan 4.470 nan 0.000 0.278 70 S C -0.632 174.183 174.600 0.359 0.000 1.186 70 S CA -0.413 57.955 58.200 0.280 0.000 0.836 70 S CB 2.144 65.528 63.200 0.306 0.000 1.186 70 S HN -0.726 7.741 8.310 0.262 0.000 0.499 71 D N -2.144 118.498 120.400 0.405 0.000 2.371 71 D HA -0.131 nan 4.640 nan 0.000 0.221 71 D C 0.377 176.761 176.300 0.141 0.000 0.986 71 D CA 2.158 56.348 54.000 0.318 0.000 0.899 71 D CB -0.558 40.237 40.800 -0.008 0.000 0.902 71 D HN 0.381 8.968 8.370 0.362 0.000 0.530 72 R N -2.946 117.616 120.500 0.104 0.000 2.521 72 R HA 0.294 nan 4.340 nan 0.000 0.289 72 R C -1.893 174.218 176.300 -0.315 0.000 0.936 72 R CA 0.107 56.133 56.100 -0.124 0.000 1.089 72 R CB 2.581 32.745 30.300 -0.225 0.000 1.348 72 R HN -0.617 7.713 8.270 0.209 0.064 0.536 73 W N -1.720 119.641 121.300 0.102 0.000 2.600 73 W HA 0.356 nan 4.660 nan 0.000 0.325 73 W C -1.780 174.802 176.519 0.104 0.000 1.034 73 W CA -0.669 56.730 57.345 0.091 0.000 1.226 73 W CB 2.618 32.116 29.460 0.062 0.000 1.379 73 W HN -0.726 7.611 8.180 0.262 0.000 0.466 74 V N 4.018 124.144 119.914 0.353 0.000 2.628 74 V HA 0.781 nan 4.120 nan 0.000 0.306 74 V C -2.130 174.138 176.094 0.291 0.000 1.045 74 V CA -1.606 60.855 62.300 0.268 0.000 0.905 74 V CB 2.714 34.653 31.823 0.193 0.000 0.997 74 V HN 0.895 9.302 8.190 0.363 0.000 0.436 75 L N 7.212 128.580 121.223 0.242 0.000 2.322 75 L HA 0.871 nan 4.340 nan 0.000 0.281 75 L C -2.231 174.759 176.870 0.199 0.000 1.014 75 L CA -1.182 53.797 54.840 0.231 0.000 0.815 75 L CB 3.292 45.475 42.059 0.206 0.000 1.247 75 L HN 0.604 8.966 8.230 0.221 0.000 0.421 76 T N 6.519 121.186 114.554 0.188 0.000 2.754 76 T HA 0.539 nan 4.350 nan 0.000 0.296 76 T C -2.399 172.356 174.700 0.091 0.000 1.205 76 T CA -1.697 60.482 62.100 0.132 0.000 1.009 76 T CB 3.652 72.586 68.868 0.110 0.000 1.368 76 T HN 0.581 8.950 8.240 0.216 0.000 0.509 77 A N 0.143 122.967 122.820 0.008 0.000 2.328 77 A HA 0.472 nan 4.320 nan 0.000 0.284 77 A C 0.435 177.932 177.584 -0.146 0.000 1.160 77 A CA -1.373 50.624 52.037 -0.067 0.000 0.818 77 A CB 0.837 19.735 19.000 -0.170 0.000 1.087 77 A HN 0.468 8.613 8.150 -0.009 0.000 0.504 78 A N 5.639 128.328 122.820 -0.218 0.000 1.978 78 A HA -0.304 nan 4.320 nan 0.000 0.220 78 A C 1.221 178.627 177.584 -0.297 0.000 1.170 78 A CA 3.045 54.837 52.037 -0.407 0.000 0.636 78 A CB -0.719 17.650 19.000 -1.052 0.000 0.810 78 A HN 0.894 8.933 8.150 -0.183 0.002 0.448 79 H N -5.060 113.882 119.070 -0.212 0.000 2.546 79 H HA -0.161 nan 4.556 nan 0.000 0.277 79 H C 1.364 176.728 175.328 0.061 0.000 1.004 79 H CA 2.182 58.227 56.048 -0.005 0.000 1.231 79 H CB -0.632 29.078 29.762 -0.086 0.000 1.382 79 H HN -0.046 8.403 8.280 -0.123 -0.243 0.580 80 c N -1.926 116.563 118.600 -0.184 0.000 2.435 80 c HA -0.231 nan 4.570 nan 0.000 0.279 80 c C 1.200 175.421 174.090 0.219 0.000 1.321 80 c CA 3.192 59.514 56.329 -0.011 0.000 1.752 80 c CB -1.048 41.418 42.510 -0.073 0.000 1.959 80 c HN -0.191 7.703 8.230 -0.303 0.154 0.500 81 L N -4.368 116.968 121.223 0.189 0.000 2.388 81 L HA 0.193 nan 4.340 nan 0.000 0.209 81 L C -1.189 175.810 176.870 0.216 0.000 1.061 81 L CA 1.487 56.498 54.840 0.286 0.000 0.834 81 L CB 1.357 43.520 42.059 0.173 0.000 1.029 81 L HN -0.490 7.650 8.230 0.087 0.142 0.473 82 L N -2.521 118.807 121.223 0.174 0.000 2.471 82 L HA 0.298 nan 4.340 nan 0.000 0.263 82 L C -2.305 174.709 176.870 0.240 0.000 0.985 82 L CA -0.494 54.423 54.840 0.129 0.000 0.868 82 L CB 2.078 44.228 42.059 0.151 0.000 1.203 82 L HN -0.528 7.805 8.230 0.172 0.000 0.429 83 Y N 8.552 128.795 120.300 -0.094 0.000 2.484 83 Y HA 0.463 nan 4.550 nan 0.000 0.348 83 Y C -2.340 173.387 175.900 -0.288 0.000 1.103 83 Y CA -2.501 55.498 58.100 -0.169 0.000 1.317 83 Y CB 1.067 39.488 38.460 -0.064 0.000 1.096 83 Y HN 0.936 9.121 8.280 0.045 0.121 0.568 84 P HA 0.016 nan 4.420 nan 0.000 0.216 84 P C -0.923 176.069 177.300 -0.515 0.000 1.150 84 P CA 3.271 65.951 63.100 -0.701 0.000 0.837 84 P CB -1.507 29.517 31.700 -1.126 0.000 0.786 85 P HA -0.168 nan 4.420 nan 0.000 0.218 85 P C -0.284 177.012 177.300 -0.007 0.000 1.146 85 P CA 2.159 64.997 63.100 -0.437 0.000 0.813 85 P CB -0.392 30.841 31.700 -0.778 0.000 0.778 86 W N -5.126 116.024 121.300 -0.250 0.000 2.966 86 W HA 0.220 nan 4.660 nan 0.000 0.406 86 W C -0.953 175.519 176.519 -0.078 0.000 1.027 86 W CA -2.027 55.295 57.345 -0.038 0.000 1.930 86 W CB -0.491 29.081 29.460 0.186 0.000 1.144 86 W HN -0.268 7.600 8.180 -0.271 0.149 0.626 87 D N -1.949 118.471 120.400 0.033 0.000 2.792 87 D HA -0.359 nan 4.640 nan 0.000 0.231 87 D C -0.854 175.385 176.300 -0.102 0.000 1.160 87 D CA 1.915 55.877 54.000 -0.064 0.000 0.697 87 D CB -0.907 39.866 40.800 -0.046 0.000 1.070 87 D HN -0.001 8.162 8.370 -0.041 0.182 0.426 88 K N -0.426 119.936 120.400 -0.063 0.000 2.262 88 K HA 0.108 nan 4.320 nan 0.000 0.282 88 K C -1.900 174.539 176.600 -0.268 0.000 1.066 88 K CA -0.316 55.860 56.287 -0.185 0.000 0.901 88 K CB 0.866 33.430 32.500 0.106 0.000 1.089 88 K HN -0.715 7.511 8.250 0.001 0.026 0.476 89 N N 7.434 125.857 118.700 -0.463 0.000 2.751 89 N HA 0.186 nan 4.740 nan 0.000 0.238 89 N C -1.195 174.134 175.510 -0.300 0.000 1.351 89 N CA -0.341 52.536 53.050 -0.288 0.000 0.751 89 N CB 0.957 39.325 38.487 -0.198 0.000 1.342 89 N HN 0.220 8.208 8.380 -0.654 0.000 0.540 90 F N 2.937 122.896 119.950 0.015 0.000 2.389 90 F HA 0.173 nan 4.527 nan 0.000 0.337 90 F C 0.213 176.012 175.800 -0.001 0.000 1.112 90 F CA 0.150 58.154 58.000 0.007 0.000 1.192 90 F CB 1.288 40.296 39.000 0.014 0.000 1.185 90 F HN 0.242 8.529 8.300 -0.021 0.000 0.552 91 T N -1.201 113.479 114.554 0.210 0.000 2.870 91 T HA 0.232 nan 4.350 nan 0.000 0.277 91 T C 0.680 175.427 174.700 0.078 0.000 1.000 91 T CA -2.143 60.018 62.100 0.101 0.000 0.982 91 T CB 2.216 71.114 68.868 0.050 0.000 1.249 91 T HN -0.528 8.063 8.240 0.251 -0.200 0.589 92 E N 0.259 120.475 120.200 0.027 0.000 2.070 92 E HA -0.330 nan 4.350 nan 0.000 0.197 92 E C 2.260 178.866 176.600 0.010 0.000 1.004 92 E CA 4.093 60.496 56.400 0.005 0.000 0.805 92 E CB -0.191 29.494 29.700 -0.025 0.000 0.744 92 E HN 0.429 8.796 8.360 0.010 0.000 0.451 93 N N -3.296 115.413 118.700 0.015 0.000 2.515 93 N HA -0.117 nan 4.740 nan 0.000 0.185 93 N C 0.925 176.448 175.510 0.021 0.000 1.109 93 N CA 1.829 54.887 53.050 0.013 0.000 0.903 93 N CB -0.541 37.952 38.487 0.010 0.000 0.969 93 N HN 0.026 8.402 8.380 0.017 0.014 0.450 94 D N -0.155 120.270 120.400 0.042 0.000 2.363 94 D HA -0.044 nan 4.640 nan 0.000 0.220 94 D C -1.147 175.124 176.300 -0.050 0.000 0.994 94 D CA 1.970 55.999 54.000 0.050 0.000 0.890 94 D CB 0.738 41.660 40.800 0.203 0.000 0.906 94 D HN -0.213 7.987 8.370 0.053 0.202 0.530 95 L N -3.154 118.044 121.223 -0.041 0.000 2.388 95 L HA 0.692 nan 4.340 nan 0.000 0.264 95 L C -2.296 174.571 176.870 -0.005 0.000 0.998 95 L CA -0.744 54.053 54.840 -0.071 0.000 0.817 95 L CB 4.029 46.047 42.059 -0.068 0.000 1.338 95 L HN -0.663 7.480 8.230 -0.011 0.081 0.414 96 L N 1.364 122.609 121.223 0.036 0.000 2.408 96 L HA 0.674 nan 4.340 nan 0.000 0.268 96 L C -1.983 174.948 176.870 0.102 0.000 0.986 96 L CA -1.524 53.368 54.840 0.087 0.000 0.820 96 L CB 3.944 46.101 42.059 0.162 0.000 1.303 96 L HN 0.483 8.726 8.230 0.022 0.000 0.411 97 V N 0.250 120.208 119.914 0.073 0.000 2.439 97 V HA 0.735 nan 4.120 nan 0.000 0.282 97 V C -1.449 174.681 176.094 0.059 0.000 1.039 97 V CA -2.842 59.507 62.300 0.081 0.000 0.913 97 V CB 0.547 32.421 31.823 0.085 0.000 0.983 97 V HN 0.725 8.949 8.190 0.055 0.000 0.460 98 R N 5.876 126.402 120.500 0.043 0.000 2.310 98 R HA 0.820 nan 4.340 nan 0.000 0.324 98 R C -0.823 175.508 176.300 0.051 0.000 0.955 98 R CA -1.359 54.737 56.100 -0.006 0.000 0.830 98 R CB 1.827 32.042 30.300 -0.141 0.000 1.154 98 R HN 0.790 8.992 8.270 0.066 0.108 0.458 99 I N 3.064 123.676 120.570 0.070 0.000 2.441 99 I HA 0.461 nan 4.170 nan 0.000 0.295 99 I C -0.475 175.701 176.117 0.098 0.000 0.994 99 I CA -1.141 60.227 61.300 0.114 0.000 1.144 99 I CB 1.612 39.687 38.000 0.124 0.000 1.314 99 I HN 0.882 9.016 8.210 0.052 0.107 0.445 100 G N 4.560 113.436 108.800 0.126 0.000 2.144 100 G HA2 -0.420 nan 3.960 nan 0.000 0.218 100 G HA3 -0.420 nan 3.960 nan 0.000 0.218 100 G C -0.968 173.985 174.900 0.088 0.000 0.988 100 G CA -0.141 45.029 45.100 0.117 0.000 0.659 100 G HN 0.350 8.731 8.290 0.152 0.000 0.522 101 K N -0.742 119.751 120.400 0.154 0.000 2.107 101 K HA 0.136 nan 4.320 nan 0.000 0.251 101 K C -1.838 174.980 176.600 0.364 0.000 1.012 101 K CA -0.341 56.038 56.287 0.155 0.000 0.920 101 K CB 0.838 33.342 32.500 0.007 0.000 1.033 101 K HN -0.227 8.151 8.250 0.215 0.000 0.478 102 H N -0.462 118.710 119.070 0.171 0.000 2.276 102 H HA 0.229 nan 4.556 nan 0.000 0.199 102 H C -0.589 174.909 175.328 0.283 0.000 0.867 102 H CA 1.218 57.400 56.048 0.224 0.000 0.948 102 H CB 3.362 33.151 29.762 0.045 0.000 1.251 102 H HN 0.280 9.105 8.280 0.163 -0.447 0.388 103 S N -0.784 114.953 115.700 0.060 0.000 2.548 103 S HA 0.056 nan 4.470 nan 0.000 0.277 103 S C 0.368 174.839 174.600 -0.215 0.000 1.315 103 S CA -0.783 57.381 58.200 -0.060 0.000 1.050 103 S CB 0.969 64.131 63.200 -0.064 0.000 0.918 103 S HN -0.408 8.478 8.310 0.085 -0.524 0.497 104 R N 8.302 128.662 120.500 -0.233 0.000 2.070 104 R HA -0.237 nan 4.340 nan 0.000 0.233 104 R C 1.086 177.173 176.300 -0.355 0.000 1.137 104 R CA 3.361 59.174 56.100 -0.479 0.000 0.945 104 R CB 0.278 30.473 30.300 -0.175 0.000 0.845 104 R HN 0.873 8.981 8.270 -0.082 0.112 0.430 105 T N -7.995 106.448 114.554 -0.184 0.000 3.023 105 T HA 0.192 nan 4.350 nan 0.000 0.249 105 T C 0.579 175.213 174.700 -0.110 0.000 1.050 105 T CA 0.204 62.231 62.100 -0.121 0.000 1.088 105 T CB 0.528 69.364 68.868 -0.053 0.000 0.946 105 T HN -0.079 8.078 8.240 -0.137 0.000 0.480 106 R N 2.152 122.589 120.500 -0.105 0.000 2.679 106 R HA 0.007 nan 4.340 nan 0.000 0.268 106 R C -1.694 174.559 176.300 -0.078 0.000 1.044 106 R CA -0.013 56.042 56.100 -0.075 0.000 1.105 106 R CB 0.045 30.298 30.300 -0.079 0.000 0.989 106 R HN -0.639 7.565 8.270 -0.112 0.000 0.447 107 Y N 2.363 122.575 120.300 -0.147 0.000 2.452 107 Y HA -0.041 nan 4.550 nan 0.000 0.348 107 Y C -1.320 174.506 175.900 -0.125 0.000 0.985 107 Y CA -1.866 56.138 58.100 -0.159 0.000 1.214 107 Y CB 0.469 38.849 38.460 -0.134 0.000 1.136 107 Y HN 0.019 8.351 8.280 0.087 0.000 0.523 108 E N 10.557 130.377 120.200 -0.634 0.000 1.932 108 E HA 0.058 nan 4.350 nan 0.000 0.259 108 E C -1.215 174.983 176.600 -0.671 0.000 1.099 108 E CA -1.697 54.401 56.400 -0.502 0.000 0.970 108 E CB -0.156 29.353 29.700 -0.319 0.000 1.143 108 E HN 0.396 8.812 8.360 -0.546 -0.384 0.441 109 R N 5.498 125.600 120.500 -0.662 0.000 2.502 109 R HA -0.265 nan 4.340 nan 0.000 0.292 109 R C -0.300 175.838 176.300 -0.270 0.000 0.998 109 R CA 2.039 57.846 56.100 -0.488 0.000 1.056 109 R CB -0.002 30.179 30.300 -0.197 0.000 0.939 109 R HN -0.153 7.810 8.270 -0.512 0.000 0.411 110 N N 0.133 118.718 118.700 -0.191 0.000 2.972 110 N HA -0.352 nan 4.740 nan 0.000 0.225 110 N C -0.114 175.328 175.510 -0.113 0.000 0.883 110 N CA 2.174 55.162 53.050 -0.104 0.000 1.010 110 N CB -0.589 37.854 38.487 -0.074 0.000 1.052 110 N HN 0.624 8.888 8.380 -0.194 0.000 0.598 111 I N -2.502 117.946 120.570 -0.203 0.000 3.366 111 I HA -0.012 nan 4.170 nan 0.000 0.267 111 I C -1.353 174.680 176.117 -0.139 0.000 1.149 111 I CA 1.163 62.323 61.300 -0.233 0.000 1.436 111 I CB 1.924 39.663 38.000 -0.435 0.000 1.379 111 I HN -0.405 7.551 8.210 -0.274 0.089 0.460 112 E N 0.506 120.593 120.200 -0.187 0.000 2.313 112 E HA 0.114 nan 4.350 nan 0.000 0.272 112 E C -0.433 176.145 176.600 -0.036 0.000 1.038 112 E CA -0.713 55.625 56.400 -0.103 0.000 0.863 112 E CB 1.069 30.679 29.700 -0.150 0.000 1.060 112 E HN -0.377 7.809 8.360 -0.291 0.000 0.402 113 K N 1.249 121.662 120.400 0.022 0.000 2.164 113 K HA 0.377 nan 4.320 nan 0.000 0.258 113 K C -1.487 175.141 176.600 0.047 0.000 0.951 113 K CA -2.241 54.075 56.287 0.049 0.000 0.844 113 K CB 2.721 35.261 32.500 0.067 0.000 1.099 113 K HN 0.593 8.865 8.250 0.037 0.000 0.435 114 I N 2.499 123.100 120.570 0.051 0.000 2.418 114 I HA 0.504 nan 4.170 nan 0.000 0.287 114 I C -0.582 175.554 176.117 0.031 0.000 1.008 114 I CA -1.059 60.261 61.300 0.034 0.000 1.104 114 I CB 1.517 39.533 38.000 0.027 0.000 1.264 114 I HN 0.156 8.402 8.210 0.060 0.000 0.438 115 S N 7.913 123.632 115.700 0.032 0.000 2.566 115 S HA 0.434 nan 4.470 nan 0.000 0.298 115 S C -1.483 173.128 174.600 0.018 0.000 1.083 115 S CA -1.319 56.894 58.200 0.022 0.000 0.978 115 S CB 2.819 66.032 63.200 0.023 0.000 1.073 115 S HN 0.867 9.199 8.310 0.037 0.000 0.491 116 M N 1.643 121.246 119.600 0.004 0.000 2.409 116 M HA 0.386 nan 4.480 nan 0.000 0.329 116 M C -0.998 175.293 176.300 -0.014 0.000 1.180 116 M CA -0.362 54.938 55.300 -0.001 0.000 1.053 116 M CB 1.575 34.171 32.600 -0.006 0.000 1.586 116 M HN 0.325 8.614 8.290 -0.001 0.000 0.461 117 L N -0.075 121.139 121.223 -0.015 0.000 2.334 117 L HA 0.100 nan 4.340 nan 0.000 0.277 117 L C -0.189 176.653 176.870 -0.046 0.000 1.075 117 L CA 0.159 54.981 54.840 -0.030 0.000 0.804 117 L CB 0.390 42.440 42.059 -0.015 0.000 1.174 117 L HN 0.438 8.663 8.230 -0.008 0.000 0.438 118 E N 4.694 124.850 120.200 -0.072 0.000 2.251 118 E HA -0.062 nan 4.350 nan 0.000 0.194 118 E C -0.423 176.120 176.600 -0.094 0.000 0.964 118 E CA 1.040 57.395 56.400 -0.075 0.000 0.868 118 E CB 1.604 31.253 29.700 -0.087 0.000 0.828 118 E HN 0.819 9.020 8.360 -0.092 0.104 0.481 119 K N -2.069 118.264 120.400 -0.112 0.000 2.579 119 K HA 0.264 nan 4.320 nan 0.000 0.257 119 K C -2.276 174.196 176.600 -0.213 0.000 0.950 119 K CA -0.624 55.527 56.287 -0.226 0.000 0.862 119 K CB 3.360 35.682 32.500 -0.296 0.000 1.317 119 K HN -0.666 7.529 8.250 -0.091 0.000 0.436 120 I N 3.628 124.037 120.570 -0.267 0.000 2.385 120 I HA 0.498 nan 4.170 nan 0.000 0.294 120 I C -0.641 175.316 176.117 -0.267 0.000 0.988 120 I CA -0.751 60.489 61.300 -0.099 0.000 1.265 120 I CB 1.392 39.388 38.000 -0.007 0.000 1.388 120 I HN -0.043 8.253 8.210 -0.289 -0.260 0.480 121 Y N 5.279 125.693 120.300 0.189 0.000 2.332 121 Y HA 0.249 nan 4.550 nan 0.000 0.326 121 Y C -1.364 174.772 175.900 0.394 0.000 0.978 121 Y CA -1.601 56.652 58.100 0.255 0.000 1.205 121 Y CB 2.034 40.637 38.460 0.239 0.000 1.131 121 Y HN 0.852 9.392 8.280 0.434 0.000 0.462 122 I N 2.560 123.376 120.570 0.410 0.000 2.440 122 I HA 0.176 nan 4.170 nan 0.000 0.294 122 I C -0.379 175.866 176.117 0.213 0.000 0.995 122 I CA -1.343 60.120 61.300 0.272 0.000 1.306 122 I CB 0.927 39.048 38.000 0.201 0.000 1.407 122 I HN 0.295 8.701 8.210 0.327 0.000 0.501 123 H N 7.739 126.631 119.070 -0.297 0.000 3.094 123 H HA -0.053 nan 4.556 nan 0.000 0.320 123 H C 0.443 175.690 175.328 -0.136 0.000 1.000 123 H CA 1.132 56.776 56.048 -0.673 0.000 1.413 123 H CB 1.038 30.332 29.762 -0.779 0.000 1.405 123 H HN -0.381 7.796 8.280 -0.171 0.000 0.586 124 P HA -0.079 nan 4.420 nan 0.000 0.222 124 P C -0.147 177.294 177.300 0.236 0.000 1.147 124 P CA 1.560 64.787 63.100 0.211 0.000 0.790 124 P CB 0.257 32.053 31.700 0.161 0.000 0.780 125 R N -4.010 116.680 120.500 0.316 0.000 2.652 125 R HA 0.259 nan 4.340 nan 0.000 0.372 125 R C -1.102 175.171 176.300 -0.046 0.000 1.104 125 R CA -1.418 54.719 56.100 0.061 0.000 1.072 125 R CB 0.222 30.518 30.300 -0.006 0.000 1.367 125 R HN -0.485 8.217 8.270 0.761 0.025 0.577 126 Y N 3.958 124.218 120.300 -0.067 0.000 2.721 126 Y HA -0.317 nan 4.550 nan 0.000 0.329 126 Y C -1.328 174.567 175.900 -0.007 0.000 1.211 126 Y CA 0.149 58.226 58.100 -0.038 0.000 1.512 126 Y CB 0.125 38.636 38.460 0.085 0.000 1.249 126 Y HN -0.501 7.793 8.280 0.289 0.159 0.549 127 N N 9.482 127.973 118.700 -0.348 0.000 2.955 127 N HA 0.229 nan 4.740 nan 0.000 0.242 127 N C -0.298 174.851 175.510 -0.603 0.000 1.123 127 N CA -2.422 50.324 53.050 -0.506 0.000 0.949 127 N CB -0.801 37.505 38.487 -0.302 0.000 1.214 127 N HN 0.446 8.697 8.380 -0.044 0.103 0.504 128 W N 1.286 122.110 121.300 -0.792 0.000 2.584 128 W HA 0.134 nan 4.660 nan 0.000 0.264 128 W C -0.041 176.290 176.519 -0.312 0.000 1.264 128 W CA 1.119 58.153 57.345 -0.519 0.000 1.306 128 W CB -0.838 28.344 29.460 -0.464 0.000 1.110 128 W HN -0.277 7.189 8.180 -1.190 0.000 0.606 129 R N -1.323 118.638 120.500 -0.898 0.000 2.115 129 R HA -0.149 nan 4.340 nan 0.000 0.230 129 R C 0.548 176.615 176.300 -0.388 0.000 1.111 129 R CA 2.040 57.703 56.100 -0.729 0.000 0.976 129 R CB -0.105 29.620 30.300 -0.957 0.000 0.870 129 R HN -0.271 7.240 8.270 -1.335 -0.043 0.445 130 E N -2.736 117.246 120.200 -0.364 0.000 2.538 130 E HA 0.031 nan 4.350 nan 0.000 0.188 130 E C 0.209 176.631 176.600 -0.297 0.000 1.014 130 E CA 0.628 56.857 56.400 -0.285 0.000 1.140 130 E CB 1.928 31.473 29.700 -0.259 0.000 1.262 130 E HN -0.327 7.930 8.360 -0.418 -0.148 0.488 131 N N -2.858 115.664 118.700 -0.298 0.000 2.184 131 N HA 0.100 nan 4.740 nan 0.000 0.234 131 N C -0.304 175.003 175.510 -0.338 0.000 1.282 131 N CA -0.763 52.064 53.050 -0.372 0.000 0.877 131 N CB 1.365 39.693 38.487 -0.266 0.000 1.184 131 N HN -0.355 7.862 8.380 -0.272 0.000 0.510 132 L N -2.441 118.659 121.223 -0.206 0.000 3.717 132 L HA -0.500 nan 4.340 nan 0.000 0.411 132 L C -1.670 175.284 176.870 0.140 0.000 1.233 132 L CA 0.869 55.721 54.840 0.020 0.000 0.917 132 L CB -2.084 39.953 42.059 -0.036 0.000 1.902 132 L HN 0.101 8.199 8.230 -0.219 0.000 0.894 133 D N -0.766 119.658 120.400 0.040 0.000 2.389 133 D HA -0.019 nan 4.640 nan 0.000 0.247 133 D C -0.545 175.798 176.300 0.071 0.000 1.128 133 D CA 0.527 54.556 54.000 0.049 0.000 0.884 133 D CB 0.890 41.666 40.800 -0.040 0.000 1.194 133 D HN -0.839 7.588 8.370 -0.063 -0.095 0.441 134 R N -0.255 120.264 120.500 0.031 0.000 3.267 134 R HA -0.465 nan 4.340 nan 0.000 0.254 134 R C -1.163 175.183 176.300 0.077 0.000 0.993 134 R CA 0.832 56.894 56.100 -0.064 0.000 0.670 134 R CB -1.535 28.506 30.300 -0.431 0.000 1.125 134 R HN 0.645 8.949 8.270 0.057 0.000 0.434 135 D N -0.504 119.987 120.400 0.151 0.000 2.470 135 D HA 0.044 nan 4.640 nan 0.000 0.226 135 D C -1.915 174.398 176.300 0.022 0.000 1.196 135 D CA 0.164 54.223 54.000 0.099 0.000 0.979 135 D CB -0.090 40.859 40.800 0.247 0.000 1.059 135 D HN -0.040 8.430 8.370 0.167 0.000 0.515 136 I N 2.707 123.236 120.570 -0.067 0.000 2.787 136 I HA 0.559 nan 4.170 nan 0.000 0.294 136 I C -3.337 172.810 176.117 0.049 0.000 1.365 136 I CA -0.769 60.558 61.300 0.046 0.000 1.029 136 I CB 4.171 42.247 38.000 0.128 0.000 1.313 136 I HN -0.638 7.461 8.210 -0.185 0.000 0.431 137 A N 5.616 128.563 122.820 0.210 0.000 2.572 137 A HA 0.974 nan 4.320 nan 0.000 0.295 137 A C -2.941 174.906 177.584 0.438 0.000 1.072 137 A CA -1.270 50.979 52.037 0.353 0.000 0.691 137 A CB 3.880 22.998 19.000 0.197 0.000 1.291 137 A HN 0.628 8.905 8.150 0.211 0.000 0.404 138 L N 0.120 121.666 121.223 0.537 0.000 2.334 138 L HA 0.797 nan 4.340 nan 0.000 0.276 138 L C -1.348 175.848 176.870 0.543 0.000 1.014 138 L CA -1.508 53.616 54.840 0.474 0.000 0.815 138 L CB 2.981 45.225 42.059 0.310 0.000 1.268 138 L HN 0.696 9.333 8.230 0.679 0.000 0.428 139 M N 1.160 121.041 119.600 0.468 0.000 2.190 139 M HA 0.484 nan 4.480 nan 0.000 0.312 139 M C -1.840 174.541 176.300 0.134 0.000 0.990 139 M CA -1.003 54.476 55.300 0.299 0.000 0.927 139 M CB 2.252 34.956 32.600 0.173 0.000 1.571 139 M HN 0.768 9.330 8.290 0.454 0.000 0.427 140 K N 4.614 124.944 120.400 -0.118 0.000 2.276 140 K HA 0.399 nan 4.320 nan 0.000 0.285 140 K C -1.255 175.145 176.600 -0.334 0.000 1.062 140 K CA -0.933 54.951 56.287 -0.672 0.000 0.918 140 K CB 1.565 33.600 32.500 -0.775 0.000 1.055 140 K HN 0.804 9.108 8.250 0.091 0.000 0.477 141 L N 6.343 127.374 121.223 -0.318 0.000 2.439 141 L HA -0.053 nan 4.340 nan 0.000 0.269 141 L C 0.284 177.063 176.870 -0.151 0.000 1.179 141 L CA 0.442 55.186 54.840 -0.159 0.000 0.828 141 L CB 0.303 42.301 42.059 -0.100 0.000 1.106 141 L HN 0.614 8.470 8.230 -0.444 0.107 0.467 142 K N 1.901 122.247 120.400 -0.089 0.000 2.097 142 K HA -0.285 nan 4.320 nan 0.000 0.206 142 K C -0.615 175.947 176.600 -0.063 0.000 1.049 142 K CA 3.224 59.470 56.287 -0.070 0.000 0.933 142 K CB 0.585 33.060 32.500 -0.043 0.000 0.717 142 K HN 0.399 8.610 8.250 -0.066 0.000 0.442 143 K N -3.912 116.455 120.400 -0.055 0.000 2.482 143 K HA 0.412 nan 4.320 nan 0.000 0.257 143 K C -2.687 173.884 176.600 -0.048 0.000 0.969 143 K CA -3.054 53.205 56.287 -0.047 0.000 0.842 143 K CB 1.682 34.164 32.500 -0.030 0.000 1.359 143 K HN -0.388 7.832 8.250 -0.050 0.000 0.441 144 P HA 0.234 nan 4.420 nan 0.000 0.272 144 P C -1.743 175.538 177.300 -0.030 0.000 1.223 144 P CA -0.351 62.722 63.100 -0.045 0.000 0.784 144 P CB 0.473 32.134 31.700 -0.064 0.000 0.923 145 V N 0.119 120.036 119.914 0.005 0.000 2.617 145 V HA 0.113 nan 4.120 nan 0.000 0.298 145 V C -1.045 175.016 176.094 -0.056 0.000 1.048 145 V CA -2.156 60.169 62.300 0.041 0.000 0.964 145 V CB 1.916 33.829 31.823 0.150 0.000 1.004 145 V HN 0.382 8.482 8.190 0.036 0.111 0.466 146 A N 5.430 128.231 122.820 -0.033 0.000 2.310 146 A HA 0.286 nan 4.320 nan 0.000 0.299 146 A C -0.804 176.845 177.584 0.108 0.000 1.147 146 A CA -0.758 51.212 52.037 -0.112 0.000 0.818 146 A CB 0.868 19.838 19.000 -0.050 0.000 1.096 146 A HN 0.079 8.242 8.150 0.023 0.000 0.495 147 F N 0.975 120.953 119.950 0.048 0.000 2.378 147 F HA 0.428 nan 4.527 nan 0.000 0.319 147 F C 0.075 175.911 175.800 0.061 0.000 1.155 147 F CA -1.583 56.458 58.000 0.069 0.000 1.157 147 F CB 0.766 39.820 39.000 0.090 0.000 1.252 147 F HN -0.026 8.075 8.300 -0.331 0.000 0.550 148 S N -0.438 115.420 115.700 0.264 0.000 2.724 148 S HA 0.236 nan 4.470 nan 0.000 0.278 148 S C -0.028 174.534 174.600 -0.062 0.000 1.190 148 S CA -0.914 57.340 58.200 0.092 0.000 0.860 148 S CB 1.745 65.016 63.200 0.118 0.000 1.206 148 S HN 0.218 8.696 8.310 0.281 0.000 0.507 149 D N 0.274 120.485 120.400 -0.316 0.000 2.263 149 D HA -0.127 nan 4.640 nan 0.000 0.208 149 D C 0.080 175.995 176.300 -0.642 0.000 0.971 149 D CA 2.760 56.414 54.000 -0.576 0.000 0.867 149 D CB -0.039 40.233 40.800 -0.881 0.000 0.929 149 D HN 0.560 8.751 8.370 -0.298 0.000 0.492 150 Y N -5.056 115.221 120.300 -0.040 0.000 2.444 150 Y HA 0.123 nan 4.550 nan 0.000 0.249 150 Y C -0.569 175.297 175.900 -0.056 0.000 1.134 150 Y CA -0.409 57.649 58.100 -0.070 0.000 1.261 150 Y CB 1.385 39.816 38.460 -0.049 0.000 1.143 150 Y HN -0.529 7.520 8.280 -0.277 0.065 0.523 151 I N -0.185 120.427 120.570 0.070 0.000 2.497 151 I HA 0.141 nan 4.170 nan 0.000 0.284 151 I C -2.271 173.862 176.117 0.026 0.000 1.060 151 I CA -0.299 61.052 61.300 0.086 0.000 1.071 151 I CB 1.991 40.104 38.000 0.188 0.000 1.216 151 I HN -0.858 7.306 8.210 0.027 0.062 0.442 152 H N 8.906 127.834 119.070 -0.236 0.000 3.129 152 H HA 0.229 nan 4.556 nan 0.000 0.342 152 H C -3.004 172.204 175.328 -0.201 0.000 1.092 152 H CA -1.656 54.140 56.048 -0.420 0.000 1.310 152 H CB 3.896 33.531 29.762 -0.211 0.000 1.932 152 H HN 0.093 8.248 8.280 -0.044 0.099 0.507 153 P HA 0.101 nan 4.420 nan 0.000 0.277 153 P C -1.483 175.837 177.300 0.034 0.000 1.240 153 P CA -0.922 62.068 63.100 -0.185 0.000 0.798 153 P CB 1.086 32.621 31.700 -0.275 0.000 0.979 154 V N -0.221 119.673 119.914 -0.033 0.000 2.837 154 V HA 0.238 nan 4.120 nan 0.000 0.310 154 V C 0.429 176.349 176.094 -0.290 0.000 1.059 154 V CA -2.161 59.879 62.300 -0.434 0.000 1.004 154 V CB 2.347 33.596 31.823 -0.958 0.000 1.045 154 V HN 0.045 8.243 8.190 0.014 0.000 0.465 155 C N 5.990 125.058 119.300 -0.387 0.000 2.539 155 C HA 0.236 nan 4.460 nan 0.000 0.392 155 C C -0.678 174.257 174.990 -0.091 0.000 1.269 155 C CA -0.368 58.474 59.018 -0.293 0.000 2.250 155 C CB -0.622 26.703 27.740 -0.691 0.000 2.584 155 C HN -0.048 7.864 8.230 -0.530 0.000 0.589 156 L N 2.192 123.450 121.223 0.059 0.000 2.350 156 L HA 0.406 nan 4.340 nan 0.000 0.275 156 L C -1.502 175.577 176.870 0.348 0.000 1.099 156 L CA -2.441 52.510 54.840 0.184 0.000 0.808 156 L CB -0.043 42.098 42.059 0.137 0.000 1.149 156 L HN 0.453 8.701 8.230 0.030 0.000 0.442 157 P HA 0.127 nan 4.420 nan 0.000 0.277 157 P C -1.690 175.743 177.300 0.221 0.000 1.240 157 P CA -0.921 62.317 63.100 0.231 0.000 0.798 157 P CB 0.573 32.345 31.700 0.120 0.000 0.979 158 D N 0.012 120.415 120.400 0.005 0.000 2.332 158 D HA 0.043 nan 4.640 nan 0.000 0.252 158 D C 0.596 176.647 176.300 -0.415 0.000 1.050 158 D CA -1.698 52.306 54.000 0.008 0.000 0.970 158 D CB 2.385 43.175 40.800 -0.015 0.000 1.141 158 D HN -0.284 8.009 8.370 -0.129 0.000 0.485 159 R N -0.178 120.092 120.500 -0.383 0.000 2.165 159 R HA -0.460 nan 4.340 nan 0.000 0.254 159 R C 1.529 177.490 176.300 -0.566 0.000 1.153 159 R CA 4.045 59.725 56.100 -0.700 0.000 0.971 159 R CB -0.052 30.192 30.300 -0.094 0.000 0.878 159 R HN 0.545 8.854 8.270 0.066 0.000 0.449 160 E N -4.801 115.191 120.200 -0.346 0.000 2.276 160 E HA 0.021 nan 4.350 nan 0.000 0.193 160 E C 2.122 178.551 176.600 -0.286 0.000 0.983 160 E CA 2.082 58.316 56.400 -0.276 0.000 0.861 160 E CB -0.925 28.647 29.700 -0.213 0.000 0.817 160 E HN -0.317 7.966 8.360 -0.280 -0.091 0.485 161 T N 3.650 118.001 114.554 -0.337 0.000 2.777 161 T HA -0.175 nan 4.350 nan 0.000 0.266 161 T C 1.453 175.971 174.700 -0.304 0.000 1.040 161 T CA 4.345 66.239 62.100 -0.343 0.000 1.141 161 T CB -0.557 67.927 68.868 -0.640 0.000 0.868 161 T HN -0.455 7.787 8.240 -0.355 -0.215 0.444 162 A N 0.670 123.244 122.820 -0.410 0.000 1.873 162 A HA -0.351 nan 4.320 nan 0.000 0.218 162 A C 1.509 178.938 177.584 -0.258 0.000 1.193 162 A CA 3.149 54.962 52.037 -0.374 0.000 0.629 162 A CB -0.843 17.726 19.000 -0.719 0.000 0.826 162 A HN -0.031 7.805 8.150 -0.522 0.000 0.447 163 A N -2.807 119.849 122.820 -0.272 0.000 1.933 163 A HA -0.246 nan 4.320 nan 0.000 0.218 163 A C 1.941 179.459 177.584 -0.110 0.000 1.175 163 A CA 2.457 54.394 52.037 -0.168 0.000 0.628 163 A CB -0.554 18.350 19.000 -0.160 0.000 0.814 163 A HN -0.110 7.820 8.150 -0.367 0.000 0.444 164 S N -2.653 112.997 115.700 -0.084 0.000 2.414 164 S HA -0.140 nan 4.470 nan 0.000 0.227 164 S C 1.424 176.093 174.600 0.115 0.000 1.022 164 S CA 2.777 60.997 58.200 0.033 0.000 0.958 164 S CB 0.602 63.858 63.200 0.093 0.000 0.797 164 S HN -0.655 7.475 8.310 -0.132 0.100 0.493 165 L N -1.255 119.994 121.223 0.044 0.000 2.500 165 L HA 0.064 nan 4.340 nan 0.000 0.219 165 L C 0.375 177.274 176.870 0.048 0.000 1.057 165 L CA 0.715 55.633 54.840 0.131 0.000 0.854 165 L CB 1.430 43.496 42.059 0.011 0.000 1.078 165 L HN -0.354 7.846 8.230 -0.050 0.000 0.480 166 L N 0.008 121.155 121.223 -0.127 0.000 2.415 166 L HA -0.137 nan 4.340 nan 0.000 0.269 166 L C -1.147 175.545 176.870 -0.297 0.000 1.244 166 L CA 0.495 55.178 54.840 -0.261 0.000 1.113 166 L CB -2.133 39.731 42.059 -0.325 0.000 1.352 166 L HN -0.485 7.666 8.230 -0.131 0.000 0.433 167 Q N 1.885 121.448 119.800 -0.395 0.000 2.379 167 Q HA 0.190 nan 4.340 nan 0.000 0.278 167 Q C -1.497 174.204 176.000 -0.498 0.000 1.068 167 Q CA -1.893 53.580 55.803 -0.549 0.000 0.816 167 Q CB 4.505 32.689 28.738 -0.923 0.000 1.387 167 Q HN -0.508 7.553 8.270 -0.320 0.016 0.413 168 A N 1.508 124.123 122.820 -0.342 0.000 2.520 168 A HA -0.102 nan 4.320 nan 0.000 0.245 168 A C 0.293 177.775 177.584 -0.169 0.000 1.072 168 A CA 1.395 53.305 52.037 -0.213 0.000 0.761 168 A CB -0.737 18.168 19.000 -0.160 0.000 1.004 168 A HN 0.420 8.382 8.150 -0.313 0.000 0.499 169 G N 3.812 112.578 108.800 -0.057 0.000 2.258 169 G HA2 -0.374 nan 3.960 nan 0.000 0.233 169 G HA3 -0.374 nan 3.960 nan 0.000 0.233 169 G C -0.760 174.266 174.900 0.211 0.000 1.006 169 G CA -0.220 44.913 45.100 0.056 0.000 0.620 169 G HN 0.479 8.627 8.290 -0.065 0.104 0.511 170 Y N 1.696 121.966 120.300 -0.050 0.000 2.346 170 Y HA -0.042 nan 4.550 nan 0.000 0.330 170 Y C -0.496 175.389 175.900 -0.024 0.000 1.178 170 Y CA -1.417 56.655 58.100 -0.047 0.000 1.331 170 Y CB 0.651 39.071 38.460 -0.066 0.000 1.253 170 Y HN -0.407 7.839 8.280 0.076 0.080 0.529 171 K N 2.229 122.693 120.400 0.106 0.000 2.138 171 K HA 0.600 nan 4.320 nan 0.000 0.263 171 K C -0.673 175.929 176.600 0.004 0.000 0.965 171 K CA -0.934 55.386 56.287 0.054 0.000 0.868 171 K CB 2.180 34.692 32.500 0.019 0.000 1.083 171 K HN 0.065 8.341 8.250 0.042 0.000 0.443 172 G N -0.021 108.731 108.800 -0.080 0.000 3.108 172 G HA2 0.699 nan 3.960 nan 0.000 0.268 172 G HA3 0.699 nan 3.960 nan 0.000 0.268 172 G C -2.698 171.874 174.900 -0.546 0.000 1.361 172 G CA -1.593 43.175 45.100 -0.553 0.000 1.047 172 G HN 0.345 8.663 8.290 0.046 0.000 0.540 173 R N -1.673 118.432 120.500 -0.659 0.000 2.575 173 R HA 0.831 nan 4.340 nan 0.000 0.293 173 R C -1.869 174.261 176.300 -0.283 0.000 0.983 173 R CA -0.968 54.964 56.100 -0.280 0.000 0.887 173 R CB 3.703 33.966 30.300 -0.062 0.000 1.184 173 R HN -0.012 7.719 8.270 -0.899 0.000 0.445 174 V N 6.648 126.502 119.914 -0.099 0.000 2.715 174 V HA 0.776 nan 4.120 nan 0.000 0.310 174 V C -1.690 174.405 176.094 0.002 0.000 1.054 174 V CA -1.863 60.453 62.300 0.028 0.000 0.928 174 V CB 3.060 34.996 31.823 0.188 0.000 1.007 174 V HN 0.882 9.038 8.190 -0.056 0.000 0.437 175 T N 0.540 115.089 114.554 -0.009 0.000 2.909 175 T HA 0.781 nan 4.350 nan 0.000 0.299 175 T C -1.041 173.564 174.700 -0.159 0.000 1.073 175 T CA -2.262 59.769 62.100 -0.114 0.000 0.999 175 T CB 3.235 71.992 68.868 -0.186 0.000 1.098 175 T HN 0.016 8.279 8.240 0.038 0.000 0.477 176 G N 0.461 109.094 108.800 -0.279 0.000 2.349 176 G HA2 0.372 nan 3.960 nan 0.000 0.294 176 G HA3 0.372 nan 3.960 nan 0.000 0.294 176 G C -1.962 172.762 174.900 -0.294 0.000 1.380 176 G CA 0.398 45.318 45.100 -0.300 0.000 0.811 176 G HN -0.243 7.869 8.290 -0.297 0.000 0.519 177 W N 0.353 121.673 121.300 0.034 0.000 3.102 177 W HA 0.385 nan 4.660 nan 0.000 0.401 177 W C -0.497 176.042 176.519 0.033 0.000 1.070 177 W CA -1.302 56.053 57.345 0.017 0.000 1.921 177 W CB 0.397 29.866 29.460 0.014 0.000 1.118 177 W HN 0.551 8.875 8.180 0.241 0.000 0.647 178 G N -0.474 108.450 108.800 0.206 0.000 2.508 178 G HA2 -0.016 nan 3.960 nan 0.000 0.278 178 G HA3 -0.016 nan 3.960 nan 0.000 0.278 178 G C -0.759 174.213 174.900 0.121 0.000 1.389 178 G CA -0.743 44.454 45.100 0.161 0.000 1.050 178 G HN -0.662 7.835 8.290 0.148 -0.119 0.522 179 N N -1.151 117.610 118.700 0.102 0.000 2.479 179 N HA -0.090 nan 4.740 nan 0.000 0.257 179 N C 0.120 175.673 175.510 0.071 0.000 1.232 179 N CA 0.266 53.364 53.050 0.080 0.000 0.920 179 N CB 0.346 38.875 38.487 0.071 0.000 1.105 179 N HN -0.050 8.394 8.380 0.106 0.000 0.444 180 L N -0.439 120.820 121.223 0.060 0.000 2.558 180 L HA -0.047 nan 4.340 nan 0.000 0.225 180 L C -0.948 175.951 176.870 0.048 0.000 1.128 180 L CA 1.126 55.997 54.840 0.052 0.000 0.868 180 L CB 0.314 42.400 42.059 0.044 0.000 1.006 180 L HN 0.004 8.268 8.230 0.057 0.000 0.454 181 K N -3.821 116.608 120.400 0.048 0.000 2.527 181 K HA 0.212 nan 4.320 nan 0.000 0.260 181 K C -1.369 175.259 176.600 0.045 0.000 0.937 181 K CA -0.962 55.350 56.287 0.042 0.000 0.826 181 K CB 2.598 35.118 32.500 0.035 0.000 1.359 181 K HN -0.564 7.650 8.250 0.052 0.068 0.434 186 Q N 0.050 119.878 119.800 0.046 0.000 2.423 186 Q HA 0.435 nan 4.340 nan 0.000 0.278 186 Q C -2.192 173.846 176.000 0.062 0.000 1.097 186 Q CA -2.620 53.221 55.803 0.063 0.000 0.809 186 Q CB 2.478 31.256 28.738 0.067 0.000 1.391 186 Q HN -0.273 8.021 8.270 0.040 0.000 0.428 187 P HA 0.259 nan 4.420 nan 0.000 0.278 187 P C -0.037 177.305 177.300 0.070 0.000 1.258 187 P CA -0.877 62.267 63.100 0.072 0.000 0.811 187 P CB 1.457 33.207 31.700 0.083 0.000 1.063 188 S N -0.136 115.588 115.700 0.040 0.000 2.446 188 S HA -0.095 nan 4.470 nan 0.000 0.225 188 S C -0.470 174.139 174.600 0.016 0.000 1.016 188 S CA 2.251 60.464 58.200 0.021 0.000 0.943 188 S CB 0.491 63.696 63.200 0.007 0.000 0.786 188 S HN 0.382 8.710 8.310 0.030 0.000 0.508 189 V N -0.492 119.428 119.914 0.010 0.000 2.962 189 V HA 0.394 nan 4.120 nan 0.000 0.313 189 V C -1.172 174.890 176.094 -0.054 0.000 1.099 189 V CA -2.213 60.014 62.300 -0.121 0.000 0.971 189 V CB 3.785 35.467 31.823 -0.236 0.000 1.028 189 V HN -0.864 7.303 8.190 0.027 0.039 0.430 190 L N 7.489 128.621 121.223 -0.150 0.000 2.615 190 L HA -0.107 nan 4.340 nan 0.000 0.284 190 L C -1.240 175.477 176.870 -0.255 0.000 1.237 190 L CA 1.529 56.129 54.840 -0.401 0.000 0.905 190 L CB 0.659 42.445 42.059 -0.455 0.000 1.149 190 L HN 0.568 8.669 8.230 -0.215 0.000 0.499 191 Q N 5.063 124.715 119.800 -0.247 0.000 2.215 191 Q HA 0.756 nan 4.340 nan 0.000 0.256 191 Q C -1.929 173.993 176.000 -0.130 0.000 0.972 191 Q CA -1.677 54.051 55.803 -0.124 0.000 0.889 191 Q CB 2.749 31.451 28.738 -0.060 0.000 1.281 191 Q HN -0.163 7.896 8.270 -0.351 0.000 0.456 192 V N 0.225 120.099 119.914 -0.068 0.000 2.808 192 V HA 0.741 nan 4.120 nan 0.000 0.308 192 V C -2.953 173.137 176.094 -0.006 0.000 1.099 192 V CA -1.502 60.764 62.300 -0.056 0.000 0.920 192 V CB 3.638 35.419 31.823 -0.069 0.000 1.014 192 V HN 0.474 8.545 8.190 -0.041 0.095 0.425 193 V N 6.687 126.610 119.914 0.015 0.000 2.888 193 V HA 0.494 nan 4.120 nan 0.000 0.309 193 V C -3.272 172.855 176.094 0.056 0.000 1.114 193 V CA -1.439 60.896 62.300 0.058 0.000 0.940 193 V CB 4.504 36.384 31.823 0.094 0.000 1.021 193 V HN 0.607 8.797 8.190 0.001 0.000 0.426 194 N N 6.105 124.857 118.700 0.087 0.000 2.421 194 N HA 0.801 nan 4.740 nan 0.000 0.285 194 N C -1.518 174.055 175.510 0.105 0.000 1.027 194 N CA -0.426 52.663 53.050 0.066 0.000 0.918 194 N CB 1.473 40.008 38.487 0.079 0.000 1.152 194 N HN 0.191 8.643 8.380 0.119 0.000 0.485 195 L N 1.607 122.843 121.223 0.021 0.000 2.422 195 L HA 0.590 nan 4.340 nan 0.000 0.264 195 L C -2.617 174.198 176.870 -0.093 0.000 0.984 195 L CA -3.183 51.599 54.840 -0.095 0.000 0.819 195 L CB 3.773 45.872 42.059 0.067 0.000 1.330 195 L HN 0.693 8.915 8.230 -0.012 0.000 0.410 196 P HA 0.402 nan 4.420 nan 0.000 0.284 196 P C -0.962 176.312 177.300 -0.043 0.000 1.253 196 P CA -1.078 61.950 63.100 -0.120 0.000 0.800 196 P CB 0.349 31.939 31.700 -0.185 0.000 0.961 197 I N 1.885 122.464 120.570 0.015 0.000 2.692 197 I HA 0.060 nan 4.170 nan 0.000 0.284 197 I C -0.115 175.935 176.117 -0.112 0.000 1.159 197 I CA 0.814 62.084 61.300 -0.050 0.000 1.423 197 I CB -0.353 37.578 38.000 -0.114 0.000 1.380 197 I HN 0.522 8.660 8.210 0.059 0.108 0.580 198 V N 5.925 125.740 119.914 -0.165 0.000 2.513 198 V HA 0.156 nan 4.120 nan 0.000 0.299 198 V C -0.815 175.151 176.094 -0.214 0.000 1.035 198 V CA -1.634 60.520 62.300 -0.243 0.000 0.889 198 V CB 1.585 33.116 31.823 -0.486 0.000 0.988 198 V HN 0.069 8.169 8.190 -0.150 0.000 0.440 199 E N 4.595 124.688 120.200 -0.177 0.000 2.568 199 E HA -0.221 nan 4.350 nan 0.000 0.262 199 E C 0.624 177.150 176.600 -0.123 0.000 0.961 199 E CA 0.863 57.185 56.400 -0.129 0.000 0.945 199 E CB 0.618 30.259 29.700 -0.098 0.000 0.924 199 E HN 0.292 8.551 8.360 -0.168 0.000 0.467 200 R N 5.662 126.118 120.500 -0.072 0.000 2.091 200 R HA -0.247 nan 4.340 nan 0.000 0.238 200 R C -0.135 176.160 176.300 -0.009 0.000 1.136 200 R CA 5.408 61.491 56.100 -0.028 0.000 0.959 200 R CB -1.322 28.980 30.300 0.004 0.000 0.856 200 R HN 0.584 8.815 8.270 -0.066 0.000 0.437 201 P HA -0.158 nan 4.420 nan 0.000 0.215 201 P C 1.433 178.736 177.300 0.006 0.000 1.157 201 P CA 2.865 65.969 63.100 0.006 0.000 0.863 201 P CB -0.646 31.054 31.700 -0.000 0.000 0.787 202 V N -2.270 117.621 119.914 -0.038 0.000 2.392 202 V HA -0.359 nan 4.120 nan 0.000 0.249 202 V C 1.698 177.749 176.094 -0.071 0.000 1.059 202 V CA 3.170 65.435 62.300 -0.060 0.000 1.051 202 V CB -0.950 30.784 31.823 -0.148 0.000 0.658 202 V HN -0.388 7.768 8.190 -0.056 0.000 0.455 203 c N -1.683 116.842 118.600 -0.124 0.000 2.432 203 c HA -0.310 nan 4.570 nan 0.000 0.277 203 c C 2.206 176.436 174.090 0.233 0.000 1.249 203 c CA 3.229 59.547 56.329 -0.019 0.000 1.725 203 c CB -1.312 41.150 42.510 -0.081 0.000 2.028 203 c HN -0.406 7.731 8.230 -0.155 0.000 0.477 204 K N -0.219 120.280 120.400 0.166 0.000 2.057 204 K HA -0.334 nan 4.320 nan 0.000 0.207 204 K C 2.365 179.055 176.600 0.150 0.000 1.049 204 K CA 3.556 59.945 56.287 0.169 0.000 0.931 204 K CB -0.252 32.314 32.500 0.109 0.000 0.714 204 K HN -0.208 8.033 8.250 0.099 0.068 0.440 205 D N -1.923 118.552 120.400 0.126 0.000 2.363 205 D HA -0.035 nan 4.640 nan 0.000 0.226 205 D C 0.794 177.186 176.300 0.153 0.000 1.020 205 D CA 2.238 56.307 54.000 0.116 0.000 0.892 205 D CB -0.548 40.306 40.800 0.090 0.000 0.900 205 D HN -0.160 8.273 8.370 0.106 0.000 0.531 206 S N -3.092 112.742 115.700 0.222 0.000 2.535 206 S HA 0.013 nan 4.470 nan 0.000 0.214 206 S C -0.427 174.314 174.600 0.235 0.000 0.980 206 S CA 1.033 59.394 58.200 0.269 0.000 0.907 206 S CB 1.633 65.109 63.200 0.460 0.000 0.790 206 S HN -0.510 7.758 8.310 0.243 0.188 0.510 207 T N 0.443 115.122 114.554 0.209 0.000 2.868 207 T HA 0.274 nan 4.350 nan 0.000 0.306 207 T C -0.453 174.307 174.700 0.101 0.000 1.224 207 T CA -0.459 61.743 62.100 0.170 0.000 1.012 207 T CB 1.777 70.778 68.868 0.221 0.000 1.221 207 T HN -0.721 7.582 8.240 0.192 0.052 0.499 208 R N 2.199 122.733 120.500 0.057 0.000 2.240 208 R HA 0.068 nan 4.340 nan 0.000 0.203 208 R C 0.740 177.028 176.300 -0.021 0.000 1.011 208 R CA 0.741 56.849 56.100 0.015 0.000 1.007 208 R CB 0.569 30.866 30.300 -0.006 0.000 0.911 208 R HN 0.417 8.724 8.270 0.060 0.000 0.468 209 I N 0.306 120.851 120.570 -0.043 0.000 2.692 209 I HA -0.161 nan 4.170 nan 0.000 0.284 209 I C -0.009 176.070 176.117 -0.064 0.000 1.159 209 I CA -0.687 60.529 61.300 -0.140 0.000 1.423 209 I CB 0.172 37.958 38.000 -0.356 0.000 1.380 209 I HN -0.393 7.754 8.210 0.006 0.066 0.580 210 R N 5.936 126.384 120.500 -0.086 0.000 2.343 210 R HA -0.093 nan 4.340 nan 0.000 0.326 210 R C -0.970 175.337 176.300 0.012 0.000 1.055 210 R CA 0.012 56.092 56.100 -0.032 0.000 0.961 210 R CB -0.187 30.082 30.300 -0.052 0.000 0.978 210 R HN 0.146 8.334 8.270 -0.135 0.000 0.443 211 I N 6.412 127.031 120.570 0.081 0.000 2.441 211 I HA -0.034 nan 4.170 nan 0.000 0.287 211 I C -0.089 176.102 176.117 0.123 0.000 1.049 211 I CA -1.725 59.673 61.300 0.162 0.000 1.381 211 I CB -0.087 38.060 38.000 0.246 0.000 1.409 211 I HN 0.120 8.378 8.210 0.081 0.000 0.523 212 T N 1.086 115.722 114.554 0.135 0.000 2.919 212 T HA 0.317 nan 4.350 nan 0.000 0.282 212 T C 0.711 175.475 174.700 0.106 0.000 1.020 212 T CA -2.380 59.773 62.100 0.088 0.000 0.994 212 T CB 3.308 72.209 68.868 0.054 0.000 1.180 212 T HN -0.451 7.899 8.240 0.183 0.000 0.566 213 D N -0.325 120.111 120.400 0.060 0.000 2.312 213 D HA -0.040 nan 4.640 nan 0.000 0.211 213 D C 0.510 176.834 176.300 0.040 0.000 0.964 213 D CA 2.145 56.170 54.000 0.041 0.000 0.877 213 D CB -0.268 40.526 40.800 -0.010 0.000 0.924 213 D HN 0.313 8.703 8.370 0.035 0.000 0.515 214 N N -1.286 117.458 118.700 0.073 0.000 2.362 214 N HA 0.011 nan 4.740 nan 0.000 0.204 214 N C -1.447 174.213 175.510 0.250 0.000 1.166 214 N CA 0.106 53.229 53.050 0.122 0.000 0.831 214 N CB 0.350 38.876 38.487 0.065 0.000 1.008 214 N HN -0.484 7.882 8.380 0.066 0.053 0.472 215 M N -1.849 117.924 119.600 0.288 0.000 2.550 215 M HA 0.655 nan 4.480 nan 0.000 0.292 215 M C -2.400 174.107 176.300 0.344 0.000 1.221 215 M CA -0.289 55.175 55.300 0.272 0.000 0.873 215 M CB 5.057 37.842 32.600 0.308 0.000 1.727 215 M HN -0.718 7.649 8.290 0.265 0.082 0.459 216 F N -3.079 116.920 119.950 0.083 0.000 2.650 216 F HA 0.920 nan 4.527 nan 0.000 0.320 216 F C -2.707 172.929 175.800 -0.273 0.000 1.091 216 F CA -2.403 55.553 58.000 -0.073 0.000 0.962 216 F CB 3.220 42.138 39.000 -0.137 0.000 1.363 216 F HN 0.150 8.243 8.300 -0.345 0.000 0.482 217 c N -2.797 115.612 118.600 -0.319 0.000 2.614 217 c HA 1.001 nan 4.570 nan 0.000 0.320 217 c C -2.031 171.903 174.090 -0.261 0.000 1.200 217 c CA -3.972 51.960 56.329 -0.662 0.000 1.700 217 c CB 3.220 44.956 42.510 -1.290 0.000 2.275 217 c HN 0.416 8.581 8.230 -0.108 0.000 0.492 218 A N 1.046 123.795 122.820 -0.117 0.000 2.515 218 A HA 0.977 nan 4.320 nan 0.000 0.298 218 A C -2.383 175.284 177.584 0.139 0.000 1.059 218 A CA -1.371 50.672 52.037 0.009 0.000 0.698 218 A CB 2.897 21.899 19.000 0.005 0.000 1.289 218 A HN 0.899 8.987 8.150 -0.103 0.000 0.404 219 G N -0.078 108.778 108.800 0.093 0.000 2.352 219 G HA2 -0.019 nan 3.960 nan 0.000 0.305 219 G HA3 -0.019 nan 3.960 nan 0.000 0.305 219 G C -2.219 172.736 174.900 0.092 0.000 1.537 219 G CA 0.431 45.618 45.100 0.145 0.000 0.959 219 G HN -0.024 8.255 8.290 -0.019 0.000 0.668 220 Y N 0.470 120.890 120.300 0.200 0.000 2.309 220 Y HA -0.092 nan 4.550 nan 0.000 0.327 220 Y C 0.209 176.229 175.900 0.201 0.000 1.172 220 Y CA 0.559 58.760 58.100 0.168 0.000 1.280 220 Y CB 0.920 39.439 38.460 0.100 0.000 1.234 220 Y HN 0.278 8.717 8.280 0.266 0.000 0.512 221 K N 2.127 122.746 120.400 0.365 0.000 2.219 221 K HA 0.135 nan 4.320 nan 0.000 0.258 221 K C -0.194 176.511 176.600 0.175 0.000 1.008 221 K CA -2.189 54.269 56.287 0.285 0.000 0.928 221 K CB -1.077 31.561 32.500 0.230 0.000 0.983 221 K HN 0.245 9.047 8.250 0.346 -0.345 0.484 222 P HA -0.205 nan 4.420 nan 0.000 0.216 222 P C 0.121 177.458 177.300 0.062 0.000 1.150 222 P CA 2.537 65.676 63.100 0.065 0.000 0.843 222 P CB -0.155 31.574 31.700 0.048 0.000 0.787 223 D N -3.720 116.725 120.400 0.074 0.000 2.333 223 D HA -0.126 nan 4.640 nan 0.000 0.208 223 D C 0.781 177.114 176.300 0.055 0.000 0.984 223 D CA 0.808 54.842 54.000 0.057 0.000 0.873 223 D CB -1.238 39.595 40.800 0.056 0.000 0.935 223 D HN -0.003 8.395 8.370 0.093 0.028 0.521 224 E N -0.662 119.588 120.200 0.083 0.000 2.268 224 E HA -0.120 nan 4.350 nan 0.000 0.195 224 E C 1.014 177.615 176.600 0.000 0.000 0.995 224 E CA 0.615 57.064 56.400 0.082 0.000 0.836 224 E CB 0.164 29.981 29.700 0.195 0.000 0.763 224 E HN -0.403 7.857 8.360 0.110 0.165 0.491 225 G N -3.137 105.650 108.800 -0.021 0.000 2.160 225 G HA2 -0.447 nan 3.960 nan 0.000 0.251 225 G HA3 -0.447 nan 3.960 nan 0.000 0.251 225 G C -0.935 173.868 174.900 -0.161 0.000 1.008 225 G CA 0.392 45.454 45.100 -0.064 0.000 0.724 225 G HN -0.176 8.093 8.290 0.014 0.029 0.514 226 K N -1.905 118.304 120.400 -0.319 0.000 2.385 226 K HA 0.299 nan 4.320 nan 0.000 0.248 226 K C -1.706 174.644 176.600 -0.416 0.000 0.955 226 K CA -1.446 54.520 56.287 -0.536 0.000 0.816 226 K CB 2.885 34.727 32.500 -1.097 0.000 1.250 226 K HN -0.304 7.722 8.250 -0.291 0.049 0.434 227 R N -1.523 118.860 120.500 -0.196 0.000 3.084 227 R HA 0.525 nan 4.340 nan 0.000 0.234 227 R C -0.985 175.425 176.300 0.182 0.000 1.433 227 R CA -1.527 54.601 56.100 0.045 0.000 1.053 227 R CB 2.739 33.055 30.300 0.027 0.000 1.449 227 R HN 0.201 8.346 8.270 -0.207 0.000 0.505 228 G N -1.839 107.072 108.800 0.185 0.000 2.351 228 G HA2 -0.177 nan 3.960 nan 0.000 0.472 228 G HA3 -0.177 nan 3.960 nan 0.000 0.472 228 G C -3.068 171.936 174.900 0.174 0.000 1.570 228 G CA -0.408 44.802 45.100 0.184 0.000 0.921 228 G HN 0.063 8.762 8.290 0.143 -0.324 0.674 229 D N -0.615 119.870 120.400 0.141 0.000 2.694 229 D HA 0.417 nan 4.640 nan 0.000 0.260 229 D C -1.795 174.583 176.300 0.129 0.000 1.250 229 D CA -0.724 53.358 54.000 0.137 0.000 0.763 229 D CB 3.846 44.704 40.800 0.096 0.000 1.311 229 D HN -0.245 8.200 8.370 0.124 0.000 0.420 230 A N -0.245 122.660 122.820 0.141 0.000 2.262 230 A HA 0.106 nan 4.320 nan 0.000 0.273 230 A C -1.948 175.694 177.584 0.096 0.000 1.202 230 A CA 0.151 52.261 52.037 0.122 0.000 0.811 230 A CB 1.138 20.214 19.000 0.127 0.000 1.159 230 A HN 0.385 8.635 8.150 0.167 0.000 0.505 231 c N -3.407 115.253 118.600 0.101 0.000 3.260 231 c HA 0.277 nan 4.570 nan 0.000 0.366 231 c C -1.393 172.771 174.090 0.122 0.000 1.537 231 c CA -1.211 55.180 56.329 0.103 0.000 1.160 231 c CB 2.996 45.560 42.510 0.090 0.000 1.760 231 c HN -0.459 7.929 8.230 0.109 -0.093 0.432 232 E N 1.472 121.746 120.200 0.122 0.000 2.452 232 E HA -0.218 nan 4.350 nan 0.000 0.261 232 E C 0.544 177.227 176.600 0.138 0.000 0.987 232 E CA 1.851 58.334 56.400 0.139 0.000 0.926 232 E CB 0.679 30.445 29.700 0.110 0.000 0.934 232 E HN 0.643 9.068 8.360 0.108 0.000 0.452 233 G N 7.142 116.037 108.800 0.158 0.000 2.299 233 G HA2 -0.363 nan 3.960 nan 0.000 0.237 233 G HA3 -0.363 nan 3.960 nan 0.000 0.237 233 G C 0.654 175.658 174.900 0.172 0.000 1.027 233 G CA 1.221 46.417 45.100 0.160 0.000 0.619 233 G HN 0.731 9.129 8.290 0.180 0.000 0.513 234 D N 1.678 122.172 120.400 0.156 0.000 2.277 234 D HA -0.047 nan 4.640 nan 0.000 0.208 234 D C 0.419 176.803 176.300 0.141 0.000 0.962 234 D CA 1.467 55.552 54.000 0.142 0.000 0.865 234 D CB 0.271 41.145 40.800 0.124 0.000 0.939 234 D HN -0.130 8.237 8.370 0.149 0.093 0.510 235 S N -0.790 114.998 115.700 0.147 0.000 2.571 235 S HA -0.521 nan 4.470 nan 0.000 0.298 235 S C 0.790 175.422 174.600 0.053 0.000 1.280 235 S CA 2.651 60.916 58.200 0.108 0.000 1.052 235 S CB 0.225 63.476 63.200 0.085 0.000 0.799 235 S HN -0.405 7.973 8.310 0.169 0.033 0.501 236 G N 4.018 112.843 108.800 0.041 0.000 2.225 236 G HA2 -0.419 nan 3.960 nan 0.000 0.254 236 G HA3 -0.419 nan 3.960 nan 0.000 0.254 236 G C -0.079 174.898 174.900 0.129 0.000 0.988 236 G CA 0.057 45.193 45.100 0.059 0.000 0.625 236 G HN 0.629 8.957 8.290 0.064 0.000 0.527 237 G N 1.329 110.217 108.800 0.147 0.000 2.599 237 G HA2 0.269 nan 3.960 nan 0.000 0.264 237 G HA3 0.269 nan 3.960 nan 0.000 0.264 237 G C -2.686 172.336 174.900 0.203 0.000 1.200 237 G CA -1.963 43.233 45.100 0.161 0.000 0.896 237 G HN -0.474 7.808 8.290 0.140 0.092 0.536 238 P HA 0.323 nan 4.420 nan 0.000 0.285 238 P C -2.237 175.199 177.300 0.227 0.000 1.259 238 P CA -0.958 62.265 63.100 0.204 0.000 0.794 238 P CB 0.794 32.599 31.700 0.174 0.000 0.940 239 F N 4.837 124.842 119.950 0.092 0.000 2.385 239 F HA 0.455 nan 4.527 nan 0.000 0.360 239 F C -2.009 173.827 175.800 0.059 0.000 1.122 239 F CA -1.685 56.321 58.000 0.011 0.000 1.090 239 F CB 1.775 40.656 39.000 -0.199 0.000 1.150 239 F HN 0.231 8.650 8.300 0.374 0.105 0.472 240 V N 3.313 123.096 119.914 -0.219 0.000 2.960 240 V HA 0.849 nan 4.120 nan 0.000 0.315 240 V C -2.316 173.778 176.094 -0.001 0.000 1.087 240 V CA -3.058 59.242 62.300 0.001 0.000 0.982 240 V CB 3.284 35.149 31.823 0.070 0.000 1.039 240 V HN 0.735 8.684 8.190 -0.402 0.000 0.437 241 M N 0.489 120.166 119.600 0.128 0.000 2.572 241 M HA 0.432 nan 4.480 nan 0.000 0.299 241 M C -1.530 174.705 176.300 -0.109 0.000 1.205 241 M CA -0.438 54.877 55.300 0.025 0.000 0.876 241 M CB 4.708 37.306 32.600 -0.003 0.000 1.728 241 M HN 0.672 9.063 8.290 0.168 0.000 0.458 242 K N 2.321 122.407 120.400 -0.522 0.000 2.234 242 K HA 0.196 nan 4.320 nan 0.000 0.277 242 K C -0.711 175.622 176.600 -0.444 0.000 1.038 242 K CA -0.767 55.001 56.287 -0.866 0.000 0.888 242 K CB 0.974 32.618 32.500 -1.427 0.000 1.091 242 K HN 0.357 8.341 8.250 -0.443 0.000 0.467 243 S N 7.192 122.754 115.700 -0.230 0.000 2.525 243 S HA 0.046 nan 4.470 nan 0.000 0.285 243 S C -0.307 174.073 174.600 -0.367 0.000 1.283 243 S CA -1.058 57.024 58.200 -0.196 0.000 1.072 243 S CB 0.658 63.915 63.200 0.095 0.000 0.867 243 S HN 0.525 8.763 8.310 -0.120 0.000 0.492 244 P HA 0.159 nan 4.420 nan 0.000 0.249 244 P C -0.855 176.098 177.300 -0.578 0.000 1.229 244 P CA 0.854 63.581 63.100 -0.620 0.000 0.788 244 P CB 0.099 31.373 31.700 -0.709 0.000 1.072 245 F N -0.445 119.454 119.950 -0.085 0.000 2.453 245 F HA 0.130 nan 4.527 nan 0.000 0.284 245 F C 1.196 176.974 175.800 -0.035 0.000 1.065 245 F CA 0.922 58.886 58.000 -0.060 0.000 1.411 245 F CB 0.280 39.242 39.000 -0.064 0.000 1.131 245 F HN -0.137 7.754 8.300 -0.555 0.076 0.582 246 N N -4.238 114.547 118.700 0.142 0.000 2.170 246 N HA 0.086 nan 4.740 nan 0.000 0.222 246 N C 0.292 175.820 175.510 0.029 0.000 1.218 246 N CA -0.330 52.778 53.050 0.098 0.000 0.889 246 N CB 2.022 40.596 38.487 0.144 0.000 1.083 246 N HN -0.692 7.778 8.380 0.150 0.000 0.520 247 N N -1.776 116.899 118.700 -0.043 0.000 2.714 247 N HA -0.358 nan 4.740 nan 0.000 0.250 247 N C -1.208 174.226 175.510 -0.127 0.000 1.117 247 N CA 1.567 54.545 53.050 -0.119 0.000 0.719 247 N CB -1.405 37.035 38.487 -0.079 0.000 1.081 247 N HN -0.182 8.154 8.380 -0.073 0.000 0.557 248 R N -2.834 117.616 120.500 -0.083 0.000 2.573 248 R HA 0.166 nan 4.340 nan 0.000 0.272 248 R C -1.268 174.872 176.300 -0.267 0.000 1.009 248 R CA -1.499 54.523 56.100 -0.130 0.000 1.059 248 R CB 1.807 31.996 30.300 -0.185 0.000 1.112 248 R HN -0.467 7.766 8.270 0.010 0.043 0.517 249 W N -0.731 120.412 121.300 -0.263 0.000 2.390 249 W HA 0.393 nan 4.660 nan 0.000 0.312 249 W C -0.656 175.506 176.519 -0.594 0.000 1.123 249 W CA -0.713 56.443 57.345 -0.314 0.000 1.202 249 W CB 1.229 30.480 29.460 -0.348 0.000 1.251 249 W HN 0.183 8.407 8.180 0.073 0.000 0.511 250 Y N 1.691 121.968 120.300 -0.039 0.000 2.393 250 Y HA 0.330 nan 4.550 nan 0.000 0.341 250 Y C -1.432 174.430 175.900 -0.064 0.000 0.988 250 Y CA -1.457 56.602 58.100 -0.070 0.000 1.078 250 Y CB 3.378 41.818 38.460 -0.033 0.000 1.203 250 Y HN 0.928 9.322 8.280 0.190 0.000 0.453 251 Q N 3.415 123.244 119.800 0.047 0.000 2.337 251 Q HA 0.195 nan 4.340 nan 0.000 0.255 251 Q C -0.360 175.763 176.000 0.204 0.000 0.997 251 Q CA -0.629 55.223 55.803 0.083 0.000 0.925 251 Q CB 0.699 29.454 28.738 0.027 0.000 1.212 251 Q HN 0.573 8.853 8.270 0.017 0.000 0.436 252 M N 4.765 124.527 119.600 0.270 0.000 2.466 252 M HA 0.229 nan 4.480 nan 0.000 0.265 252 M C -0.321 176.186 176.300 0.345 0.000 1.122 252 M CA 0.114 55.562 55.300 0.246 0.000 1.157 252 M CB 1.193 33.896 32.600 0.172 0.000 1.352 252 M HN 0.172 8.646 8.290 0.306 0.000 0.464 253 G N -3.466 105.613 108.800 0.466 0.000 2.619 253 G HA2 0.603 nan 3.960 nan 0.000 0.296 253 G HA3 0.603 nan 3.960 nan 0.000 0.296 253 G C -2.895 172.201 174.900 0.326 0.000 1.334 253 G CA -0.799 44.523 45.100 0.370 0.000 0.934 253 G HN -0.366 8.232 8.290 0.514 0.000 0.476 254 I N 1.030 121.768 120.570 0.279 0.000 2.378 254 I HA 0.374 nan 4.170 nan 0.000 0.291 254 I C -0.402 175.892 176.117 0.295 0.000 0.992 254 I CA -1.226 60.236 61.300 0.270 0.000 1.154 254 I CB 2.725 40.844 38.000 0.199 0.000 1.315 254 I HN -0.258 8.087 8.210 0.224 0.000 0.448 255 V N 7.597 127.704 119.914 0.323 0.000 2.506 255 V HA -0.302 nan 4.120 nan 0.000 0.296 255 V C -0.444 175.676 176.094 0.044 0.000 1.004 255 V CA 2.081 64.459 62.300 0.130 0.000 1.150 255 V CB -2.154 29.775 31.823 0.177 0.000 0.911 255 V HN 0.600 8.985 8.190 0.325 0.000 0.476 256 S N 8.650 124.280 115.700 -0.117 0.000 2.942 256 S HA 0.515 nan 4.470 nan 0.000 0.220 256 S C -1.290 173.457 174.600 0.245 0.000 0.945 256 S CA 0.966 59.248 58.200 0.136 0.000 0.851 256 S CB 2.453 65.727 63.200 0.124 0.000 0.820 256 S HN 0.243 8.261 8.310 -0.485 0.000 0.624 257 W N -3.674 117.578 121.300 -0.080 0.000 3.153 257 W HA 0.287 nan 4.660 nan 0.000 0.316 257 W C -2.834 173.681 176.519 -0.006 0.000 1.255 257 W CA -1.028 56.267 57.345 -0.083 0.000 1.192 257 W CB 2.481 31.839 29.460 -0.170 0.000 1.400 257 W HN -0.110 7.852 8.180 -0.362 0.000 0.568 258 G N -1.131 107.891 108.800 0.370 0.000 2.663 258 G HA2 0.262 nan 3.960 nan 0.000 0.299 258 G HA3 0.262 nan 3.960 nan 0.000 0.299 258 G C -2.194 172.923 174.900 0.361 0.000 1.372 258 G CA -0.174 45.094 45.100 0.281 0.000 0.781 258 G HN 0.014 8.552 8.290 0.413 0.000 0.491 259 E N 0.627 120.985 120.200 0.263 0.000 2.149 259 E HA 0.136 nan 4.350 nan 0.000 0.255 259 E C -0.190 176.488 176.600 0.131 0.000 0.888 259 E CA -1.087 55.433 56.400 0.199 0.000 0.742 259 E CB 0.560 30.377 29.700 0.195 0.000 1.164 259 E HN 0.299 8.795 8.360 0.227 0.000 0.422 260 G N 0.190 109.062 108.800 0.120 0.000 2.562 260 G HA2 -0.454 nan 3.960 nan 0.000 0.250 260 G HA3 -0.454 nan 3.960 nan 0.000 0.250 260 G C -0.981 173.972 174.900 0.089 0.000 1.269 260 G CA -0.246 44.909 45.100 0.091 0.000 0.919 260 G HN 0.111 8.483 8.290 0.136 0.000 0.574 261 c N 1.843 120.484 118.600 0.068 0.000 2.642 261 c HA 0.170 nan 4.570 nan 0.000 0.344 261 c C -1.210 172.909 174.090 0.048 0.000 1.110 261 c CA -0.033 56.335 56.329 0.064 0.000 1.298 261 c CB 1.944 44.495 42.510 0.069 0.000 1.827 261 c HN -0.094 8.419 8.230 0.059 -0.248 0.467 262 D N 3.351 123.776 120.400 0.042 0.000 2.772 262 D HA -0.406 nan 4.640 nan 0.000 0.233 262 D C -1.088 175.219 176.300 0.011 0.000 1.143 262 D CA 1.328 55.348 54.000 0.033 0.000 0.700 262 D CB -0.176 40.654 40.800 0.049 0.000 1.076 262 D HN 0.598 9.335 8.370 0.043 -0.342 0.430 263 R N -3.082 117.415 120.500 -0.004 0.000 2.441 263 R HA 0.086 nan 4.340 nan 0.000 0.284 263 R C -0.089 176.178 176.300 -0.055 0.000 1.070 263 R CA -0.465 55.627 56.100 -0.014 0.000 1.047 263 R CB 0.544 30.843 30.300 -0.001 0.000 1.016 263 R HN -0.119 8.129 8.270 -0.002 0.020 0.477 264 D N 2.693 123.071 120.400 -0.036 0.000 2.458 264 D HA -0.146 nan 4.640 nan 0.000 0.243 264 D C 0.820 177.072 176.300 -0.081 0.000 1.146 264 D CA 2.044 56.014 54.000 -0.051 0.000 0.877 264 D CB 0.048 40.841 40.800 -0.012 0.000 1.176 264 D HN 0.231 8.592 8.370 -0.014 0.000 0.461 265 G N 2.501 111.211 108.800 -0.150 0.000 2.184 265 G HA2 -0.407 nan 3.960 nan 0.000 0.264 265 G HA3 -0.407 nan 3.960 nan 0.000 0.264 265 G C -0.597 174.152 174.900 -0.253 0.000 0.975 265 G CA 0.105 45.122 45.100 -0.139 0.000 0.642 265 G HN 0.443 8.624 8.290 -0.182 0.000 0.536 266 K N -0.536 119.636 120.400 -0.381 0.000 2.258 266 K HA 0.400 nan 4.320 nan 0.000 0.236 266 K C -1.728 174.447 176.600 -0.709 0.000 1.008 266 K CA -1.554 54.549 56.287 -0.306 0.000 0.869 266 K CB 2.491 34.952 32.500 -0.065 0.000 1.171 266 K HN -0.423 7.553 8.250 -0.347 0.065 0.447 267 Y N -2.682 117.660 120.300 0.070 0.000 2.588 267 Y HA 0.365 nan 4.550 nan 0.000 0.343 267 Y C -0.188 175.634 175.900 -0.130 0.000 1.065 267 Y CA -1.199 56.861 58.100 -0.066 0.000 1.038 267 Y CB 4.095 42.425 38.460 -0.217 0.000 1.297 267 Y HN -0.071 8.292 8.280 0.140 0.000 0.467 268 G N -0.433 108.333 108.800 -0.056 0.000 2.395 268 G HA2 0.252 nan 3.960 nan 0.000 0.283 268 G HA3 0.252 nan 3.960 nan 0.000 0.283 268 G C -2.251 172.240 174.900 -0.683 0.000 1.178 268 G CA -0.494 44.443 45.100 -0.271 0.000 0.837 268 G HN 0.158 8.481 8.290 0.055 0.000 0.518 269 F N 2.063 121.419 119.950 -0.991 0.000 2.522 269 F HA 0.854 nan 4.527 nan 0.000 0.324 269 F C -1.356 173.733 175.800 -1.185 0.000 1.077 269 F CA -1.425 55.941 58.000 -1.058 0.000 0.944 269 F CB 4.106 42.127 39.000 -1.632 0.000 1.175 269 F HN 0.602 8.496 8.300 -0.677 0.000 0.468 270 Y N -0.586 119.339 120.300 -0.625 0.000 2.492 270 Y HA 0.353 nan 4.550 nan 0.000 0.346 270 Y C -0.623 175.039 175.900 -0.396 0.000 0.997 270 Y CA -1.333 56.408 58.100 -0.598 0.000 1.025 270 Y CB 3.747 41.531 38.460 -1.128 0.000 1.263 270 Y HN 0.705 8.650 8.280 -0.558 0.000 0.454 271 T N 6.407 120.976 114.554 0.026 0.000 2.902 271 T HA -0.139 nan 4.350 nan 0.000 0.301 271 T C -0.379 174.461 174.700 0.234 0.000 1.012 271 T CA 1.415 63.602 62.100 0.145 0.000 1.151 271 T CB -0.166 68.806 68.868 0.173 0.000 0.946 271 T HN 0.383 8.662 8.240 0.065 0.000 0.542 272 H N 8.457 127.670 119.070 0.238 0.000 3.067 272 H HA 0.057 nan 4.556 nan 0.000 0.265 272 H C 0.531 176.023 175.328 0.274 0.000 1.234 272 H CA -0.096 56.174 56.048 0.370 0.000 1.452 272 H CB -0.166 29.788 29.762 0.319 0.000 1.527 272 H HN 0.186 8.599 8.280 0.374 0.092 0.486 273 V N 7.799 127.947 119.914 0.390 0.000 2.358 273 V HA -0.383 nan 4.120 nan 0.000 0.246 273 V C 1.711 178.001 176.094 0.327 0.000 1.047 273 V CA 4.412 66.907 62.300 0.324 0.000 1.035 273 V CB -0.562 31.426 31.823 0.275 0.000 0.658 273 V HN -0.113 8.276 8.190 0.333 0.000 0.452 274 F N -0.040 120.112 119.950 0.337 0.000 2.126 274 F HA -0.349 nan 4.527 nan 0.000 0.299 274 F C 1.446 177.386 175.800 0.233 0.000 1.096 274 F CA 3.116 61.280 58.000 0.273 0.000 1.255 274 F CB -0.020 39.133 39.000 0.255 0.000 0.997 274 F HN -0.299 8.313 8.300 0.520 0.000 0.479 275 R N -3.348 117.162 120.500 0.017 0.000 2.189 275 R HA -0.231 nan 4.340 nan 0.000 0.223 275 R C 1.103 177.342 176.300 -0.102 0.000 1.092 275 R CA 2.192 58.176 56.100 -0.192 0.000 0.989 275 R CB -0.222 29.953 30.300 -0.209 0.000 0.876 275 R HN -0.503 8.032 8.270 0.480 0.023 0.457 276 L N -3.552 117.690 121.223 0.030 0.000 2.818 276 L HA 0.303 nan 4.340 nan 0.000 0.243 276 L C -0.058 176.908 176.870 0.160 0.000 1.185 276 L CA -0.825 54.104 54.840 0.148 0.000 0.988 276 L CB -0.233 41.971 42.059 0.242 0.000 1.292 276 L HN -0.508 7.642 8.230 0.106 0.143 0.519 277 K N 1.703 122.086 120.400 -0.029 0.000 2.148 277 K HA -0.359 nan 4.320 nan 0.000 0.204 277 K C 1.546 178.131 176.600 -0.026 0.000 1.050 277 K CA 3.874 60.142 56.287 -0.033 0.000 0.942 277 K CB -0.239 32.174 32.500 -0.146 0.000 0.724 277 K HN -0.096 7.860 8.250 -0.186 0.182 0.446 278 K N -1.476 118.903 120.400 -0.035 0.000 2.097 278 K HA -0.300 nan 4.320 nan 0.000 0.206 278 K C 2.286 178.901 176.600 0.025 0.000 1.049 278 K CA 3.016 59.295 56.287 -0.014 0.000 0.933 278 K CB -0.768 31.730 32.500 -0.003 0.000 0.717 278 K HN 0.113 8.293 8.250 -0.077 0.024 0.442 279 W N 0.121 121.378 121.300 -0.072 0.000 2.476 279 W HA -0.176 nan 4.660 nan 0.000 0.281 279 W C 1.410 177.857 176.519 -0.120 0.000 1.230 279 W CA 3.655 60.938 57.345 -0.104 0.000 1.287 279 W CB 0.223 29.602 29.460 -0.135 0.000 1.108 279 W HN -0.547 7.691 8.180 0.286 0.114 0.567 280 I N 0.369 120.835 120.570 -0.173 0.000 2.202 280 I HA -0.702 nan 4.170 nan 0.000 0.242 280 I C 2.092 177.941 176.117 -0.446 0.000 1.091 280 I CA 4.188 65.257 61.300 -0.386 0.000 1.368 280 I CB -0.374 37.561 38.000 -0.108 0.000 1.058 280 I HN -0.608 7.557 8.210 0.105 0.107 0.410 281 Q N -1.391 118.244 119.800 -0.275 0.000 2.061 281 Q HA -0.381 nan 4.340 nan 0.000 0.204 281 Q C 2.242 178.051 176.000 -0.317 0.000 0.984 281 Q CA 2.793 58.444 55.803 -0.254 0.000 0.846 281 Q CB -0.752 27.898 28.738 -0.146 0.000 0.902 281 Q HN 0.280 8.443 8.270 -0.177 0.000 0.421 282 K N 0.147 120.358 120.400 -0.313 0.000 1.987 282 K HA -0.404 nan 4.320 nan 0.000 0.216 282 K C 2.441 178.766 176.600 -0.458 0.000 1.051 282 K CA 3.564 59.654 56.287 -0.329 0.000 0.942 282 K CB -0.111 32.232 32.500 -0.261 0.000 0.722 282 K HN -0.489 7.603 8.250 -0.264 0.000 0.444 283 V N -0.895 118.635 119.914 -0.639 0.000 2.324 283 V HA -0.407 nan 4.120 nan 0.000 0.250 283 V C 2.397 178.158 176.094 -0.554 0.000 1.060 283 V CA 4.153 66.085 62.300 -0.613 0.000 1.042 283 V CB -0.616 30.589 31.823 -1.030 0.000 0.650 283 V HN -0.265 7.444 8.190 -0.802 0.000 0.450 284 I N -1.183 118.958 120.570 -0.715 0.000 2.202 284 I HA -0.410 nan 4.170 nan 0.000 0.242 284 I C 1.292 177.200 176.117 -0.347 0.000 1.091 284 I CA 3.550 64.380 61.300 -0.784 0.000 1.368 284 I CB 0.261 37.764 38.000 -0.828 0.000 1.058 284 I HN -0.115 7.658 8.210 -0.697 0.018 0.410 285 D N -3.606 116.613 120.400 -0.301 0.000 2.395 285 D HA 0.050 nan 4.640 nan 0.000 0.226 285 D C 0.333 176.497 176.300 -0.228 0.000 1.146 285 D CA 0.557 54.444 54.000 -0.188 0.000 0.830 285 D CB -0.664 40.047 40.800 -0.148 0.000 0.958 285 D HN -0.207 7.953 8.370 -0.349 0.000 0.501 286 Q N -1.736 117.841 119.800 -0.371 0.000 2.394 286 Q HA 0.034 nan 4.340 nan 0.000 0.218 286 Q C -0.578 175.118 176.000 -0.506 0.000 0.907 286 Q CA 1.088 56.559 55.803 -0.554 0.000 0.919 286 Q CB 1.721 29.887 28.738 -0.952 0.000 1.051 286 Q HN -0.461 7.386 8.270 -0.407 0.179 0.538 287 F N 0.000 119.923 119.950 -0.044 0.000 2.286 287 F HA 0.000 nan 4.527 nan 0.000 0.279 287 F CA 0.000 58.050 58.000 0.083 0.000 1.383 287 F CB 0.000 39.056 39.000 0.093 0.000 1.145 287 F HN 0.000 8.229 8.300 -0.118 0.000 0.574