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 3fbt_1_B DATA FIRST_RESID 96 DATA SEQUENCE LNTSIYGLIG EKLGHSHSSY IHKLIFEKVG IKGIYNLFEV PKEKLKESVD DATA SEQUENCE TFKIIKCGGL NVTIPYKVEV MKELYEISEK ARKIGAVNTL KFSREGISGF DATA SEQUENCE NTDYIGFGKM LSKFRVEIKN NICVVLGSGG AARAVLQYLK DNFAKDIYVV DATA SEQUENCE TRNPEKXXXX XXEFKVISYD ELSNLKGDVI INCTPKGMYP KEGESPVDKE DATA SEQUENCE VVAKFSSAVD LIYNPVETLF LKYARESGVK AVNGLYMLVS QAAASEEIWN DATA SEQUENCE DISIDEIIVD EIFEVLEEKI KSE 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 96 L HA 0.000 nan 4.340 nan 0.000 0.249 96 L C 0.000 176.859 176.870 -0.019 0.000 1.165 96 L CA 0.000 54.832 54.840 -0.013 0.000 0.813 96 L CB 0.000 42.055 42.059 -0.007 0.000 0.961 97 N N 1.338 120.022 118.700 -0.027 0.000 2.441 97 N HA 0.494 5.222 4.740 -0.020 0.000 0.251 97 N C 0.424 175.910 175.510 -0.040 0.000 1.242 97 N CA 0.370 53.398 53.050 -0.038 0.000 0.898 97 N CB 1.200 39.656 38.487 -0.051 0.000 1.100 97 N HN 0.842 nan 8.380 nan 0.000 0.443 98 T N 1.154 115.682 114.554 -0.043 0.000 2.869 98 T HA 0.190 4.528 4.350 -0.020 0.000 0.295 98 T C 0.310 174.961 174.700 -0.082 0.000 0.987 98 T CA -0.295 61.775 62.100 -0.050 0.000 1.109 98 T CB 0.384 69.230 68.868 -0.036 0.000 0.932 98 T HN 0.245 nan 8.240 nan 0.000 0.518 99 S N 2.686 118.325 115.700 -0.101 0.000 2.528 99 S HA 0.312 4.770 4.470 -0.020 0.000 0.277 99 S C 0.313 174.748 174.600 -0.274 0.000 1.297 99 S CA -0.561 57.500 58.200 -0.231 0.000 1.052 99 S CB 0.052 63.097 63.200 -0.258 0.000 0.917 99 S HN 0.466 nan 8.310 nan 0.000 0.492 100 I N 3.956 124.323 120.570 -0.338 0.000 2.315 100 I HA 0.350 4.508 4.170 -0.020 0.000 0.291 100 I C -0.770 175.115 176.117 -0.387 0.000 1.006 100 I CA -0.365 60.829 61.300 -0.177 0.000 1.265 100 I CB 0.453 38.433 38.000 -0.032 0.000 1.387 100 I HN 0.585 nan 8.210 nan 0.000 0.475 101 Y N 4.021 124.281 120.300 -0.067 0.000 2.621 101 Y HA 0.898 5.437 4.550 -0.017 0.000 0.334 101 Y C 0.811 176.482 175.900 -0.382 0.000 1.074 101 Y CA -0.486 57.464 58.100 -0.250 0.000 1.149 101 Y CB 2.069 40.512 38.460 -0.029 0.000 1.302 101 Y HN 0.636 nan 8.280 nan 0.000 0.501 102 G N -0.079 108.364 108.800 -0.594 0.000 2.399 102 G HA2 0.349 4.297 3.960 -0.020 0.000 0.256 102 G HA3 0.349 4.297 3.960 -0.020 0.000 0.256 102 G C -2.633 171.814 174.900 -0.754 0.000 1.236 102 G CA -0.920 43.353 45.100 -1.378 0.000 0.914 102 G HN 0.543 nan 8.290 nan 0.000 0.482 103 L N 0.626 121.583 121.223 -0.443 0.000 2.356 103 L HA 0.857 5.185 4.340 -0.020 0.000 0.277 103 L C -0.741 176.187 176.870 0.097 0.000 0.996 103 L CA -0.871 53.954 54.840 -0.025 0.000 0.822 103 L CB 1.462 43.588 42.059 0.112 0.000 1.256 103 L HN 0.645 nan 8.230 nan 0.000 0.413 104 I N 4.894 125.550 120.570 0.144 0.000 2.321 104 I HA 0.799 4.957 4.170 -0.020 0.000 0.291 104 I C 0.066 176.345 176.117 0.270 0.000 0.998 104 I CA 0.066 61.491 61.300 0.208 0.000 1.227 104 I CB 0.925 39.012 38.000 0.145 0.000 1.368 104 I HN 0.806 nan 8.210 nan 0.000 0.466 105 G N 4.581 113.545 108.800 0.272 0.000 2.645 105 G HA2 0.191 4.139 3.960 -0.020 0.000 0.292 105 G HA3 0.191 4.139 3.960 -0.020 0.000 0.292 105 G C -0.245 174.780 174.900 0.209 0.000 1.415 105 G CA -0.366 44.858 45.100 0.207 0.000 0.785 105 G HN 0.606 nan 8.290 nan 0.000 0.483 106 E N -0.319 119.887 120.200 0.010 0.000 2.001 106 E HA 0.183 4.521 4.350 -0.020 0.000 0.193 106 E C 1.330 177.971 176.600 0.070 0.000 0.994 106 E CA 1.618 58.060 56.400 0.069 0.000 0.815 106 E CB -0.033 29.634 29.700 -0.055 0.000 0.770 106 E HN 0.590 nan 8.360 nan 0.000 0.453 107 K N 0.731 121.147 120.400 0.026 0.000 2.358 107 K HA 0.538 4.846 4.320 -0.020 0.000 0.260 107 K C -1.006 175.619 176.600 0.043 0.000 0.956 107 K CA -0.388 55.923 56.287 0.040 0.000 0.834 107 K CB 0.878 33.394 32.500 0.027 0.000 1.102 107 K HN 0.129 nan 8.250 nan 0.000 0.431 108 L N 2.487 123.744 121.223 0.058 0.000 2.356 108 L HA 0.656 4.984 4.340 -0.020 0.000 0.277 108 L C 0.999 177.909 176.870 0.067 0.000 0.996 108 L CA -1.268 53.609 54.840 0.062 0.000 0.822 108 L CB 2.438 44.538 42.059 0.067 0.000 1.256 108 L HN 0.901 nan 8.230 nan 0.000 0.413 109 G N -0.060 108.787 108.800 0.078 0.000 2.588 109 G HA2 0.187 4.135 3.960 -0.020 0.000 0.278 109 G HA3 0.187 4.135 3.960 -0.020 0.000 0.278 109 G C -0.325 174.647 174.900 0.119 0.000 1.307 109 G CA -0.361 44.804 45.100 0.107 0.000 1.016 109 G HN 0.841 nan 8.290 nan 0.000 0.503 110 H N -2.024 117.033 119.070 -0.022 0.000 2.836 110 H HA 0.510 5.054 4.556 -0.020 0.000 0.368 110 H C -0.166 175.124 175.328 -0.064 0.000 1.164 110 H CA 0.139 56.155 56.048 -0.054 0.000 1.425 110 H CB 0.824 30.526 29.762 -0.101 0.000 1.414 110 H HN 0.394 nan 8.280 nan 0.000 0.614 111 S N 0.816 116.172 115.700 -0.573 0.000 2.547 111 S HA 0.156 4.614 4.470 -0.020 0.000 0.281 111 S C 0.146 174.417 174.600 -0.549 0.000 1.118 111 S CA -0.818 57.089 58.200 -0.488 0.000 0.947 111 S CB 0.903 64.044 63.200 -0.099 0.000 1.053 111 S HN 0.806 nan 8.310 nan 0.000 0.482 112 H N 2.458 121.371 119.070 -0.261 0.000 2.559 112 H HA 0.065 4.609 4.556 -0.020 0.000 0.273 112 H C 1.821 177.101 175.328 -0.079 0.000 1.000 112 H CA 0.791 56.780 56.048 -0.097 0.000 1.195 112 H CB 0.111 29.851 29.762 -0.036 0.000 1.368 112 H HN 0.441 nan 8.280 nan 0.000 0.592 113 S N 0.484 116.178 115.700 -0.009 0.000 2.383 113 S HA -0.131 4.327 4.470 -0.020 0.000 0.229 113 S C 2.290 176.826 174.600 -0.107 0.000 1.030 113 S CA 1.394 59.563 58.200 -0.051 0.000 1.002 113 S CB 0.012 63.219 63.200 0.013 0.000 0.829 113 S HN 0.472 nan 8.310 nan 0.000 0.467 114 S N 0.209 115.898 115.700 -0.019 0.000 2.428 114 S HA -0.039 4.419 4.470 -0.020 0.000 0.230 114 S C 1.576 176.214 174.600 0.064 0.000 1.014 114 S CA 0.662 58.885 58.200 0.038 0.000 0.957 114 S CB -0.394 62.915 63.200 0.180 0.000 0.784 114 S HN 0.646 nan 8.310 nan 0.000 0.499 115 Y N 2.315 122.581 120.300 -0.056 0.000 2.286 115 Y HA 0.164 4.701 4.550 -0.021 0.000 0.293 115 Y C 1.734 177.563 175.900 -0.117 0.000 1.124 115 Y CA 0.089 58.162 58.100 -0.044 0.000 1.178 115 Y CB -0.556 37.904 38.460 -0.000 0.000 1.010 115 Y HN 0.146 nan 8.280 nan 0.000 0.536 116 I N -0.400 120.011 120.570 -0.265 0.000 2.163 116 I HA -0.397 3.761 4.170 -0.020 0.000 0.243 116 I C 2.466 178.255 176.117 -0.546 0.000 1.085 116 I CA 1.764 62.799 61.300 -0.441 0.000 1.347 116 I CB -0.596 37.173 38.000 -0.385 0.000 1.044 116 I HN 0.318 nan 8.210 nan 0.000 0.408 117 H N 0.584 119.298 119.070 -0.592 0.000 2.357 117 H HA -0.173 4.372 4.556 -0.019 0.000 0.301 117 H C 2.256 176.992 175.328 -0.985 0.000 1.082 117 H CA 1.455 56.999 56.048 -0.841 0.000 1.342 117 H CB -0.090 29.075 29.762 -0.994 0.000 1.389 117 H HN 0.288 nan 8.280 nan 0.000 0.511 118 K N 1.084 121.283 120.400 -0.334 0.000 2.074 118 K HA -0.160 4.148 4.320 -0.020 0.000 0.209 118 K C 2.285 178.808 176.600 -0.129 0.000 1.048 118 K CA 1.144 57.408 56.287 -0.038 0.000 0.926 118 K CB -0.137 32.462 32.500 0.166 0.000 0.713 118 K HN 0.160 nan 8.250 nan 0.000 0.444 119 L N 0.611 121.647 121.223 -0.311 0.000 2.083 119 L HA -0.181 4.147 4.340 -0.020 0.000 0.209 119 L C 2.360 179.085 176.870 -0.242 0.000 1.083 119 L CA 0.982 55.645 54.840 -0.295 0.000 0.752 119 L CB -0.299 41.483 42.059 -0.461 0.000 0.899 119 L HN 0.241 nan 8.230 nan 0.000 0.433 120 I N -1.112 119.241 120.570 -0.362 0.000 2.179 120 I HA -0.300 3.858 4.170 -0.020 0.000 0.242 120 I C 2.380 178.419 176.117 -0.129 0.000 1.088 120 I CA 1.249 62.362 61.300 -0.311 0.000 1.357 120 I CB -0.326 37.395 38.000 -0.465 0.000 1.051 120 I HN 0.063 nan 8.210 nan 0.000 0.409 121 F N 1.411 121.319 119.950 -0.071 0.000 2.091 121 F HA -0.241 4.274 4.527 -0.020 0.000 0.299 121 F C 2.579 178.371 175.800 -0.013 0.000 1.103 121 F CA 1.396 59.382 58.000 -0.024 0.000 1.228 121 F CB -1.139 37.869 39.000 0.014 0.000 0.984 121 F HN 0.140 nan 8.300 nan 0.000 0.477 122 E N 0.085 120.387 120.200 0.170 0.000 2.031 122 E HA -0.201 4.137 4.350 -0.020 0.000 0.193 122 E C 2.166 178.794 176.600 0.046 0.000 0.994 122 E CA 1.333 57.790 56.400 0.094 0.000 0.800 122 E CB -0.225 29.512 29.700 0.061 0.000 0.752 122 E HN 0.392 nan 8.360 nan 0.000 0.447 123 K N 0.505 120.907 120.400 0.003 0.000 2.148 123 K HA -0.091 4.217 4.320 -0.020 0.000 0.204 123 K C 2.262 178.860 176.600 -0.004 0.000 1.050 123 K CA 1.290 57.566 56.287 -0.017 0.000 0.942 123 K CB 0.058 32.523 32.500 -0.057 0.000 0.724 123 K HN 0.135 nan 8.250 nan 0.000 0.446 124 V N -2.135 117.786 119.914 0.011 0.000 3.354 124 V HA 0.279 4.386 4.120 -0.020 0.000 0.258 124 V C 0.744 176.869 176.094 0.051 0.000 1.159 124 V CA 0.733 63.049 62.300 0.025 0.000 1.125 124 V CB -0.089 31.747 31.823 0.022 0.000 0.774 124 V HN 0.370 nan 8.190 nan 0.000 0.464 125 G N 0.962 109.806 108.800 0.072 0.000 2.414 125 G HA2 -0.173 3.775 3.960 -0.020 0.000 0.256 125 G HA3 -0.173 3.775 3.960 -0.020 0.000 0.256 125 G C -0.509 174.441 174.900 0.084 0.000 1.128 125 G CA 0.261 45.403 45.100 0.071 0.000 0.944 125 G HN 0.630 nan 8.290 nan 0.000 0.500 126 I N -0.461 120.180 120.570 0.119 0.000 2.562 126 I HA 0.500 4.658 4.170 -0.020 0.000 0.301 126 I C 0.422 176.537 176.117 -0.004 0.000 1.003 126 I CA -1.007 60.351 61.300 0.097 0.000 1.127 126 I CB 2.039 40.162 38.000 0.205 0.000 1.304 126 I HN 0.114 nan 8.210 nan 0.000 0.446 127 K N 4.355 124.729 120.400 -0.043 0.000 2.299 127 K HA 0.692 5.000 4.320 -0.020 0.000 0.268 127 K C -0.552 175.931 176.600 -0.195 0.000 1.075 127 K CA -0.206 56.025 56.287 -0.093 0.000 0.936 127 K CB 0.745 33.226 32.500 -0.032 0.000 1.228 127 K HN 0.849 nan 8.250 nan 0.000 0.454 128 G N 3.221 111.744 108.800 -0.462 0.000 2.606 128 G HA2 0.557 4.505 3.960 -0.020 0.000 0.300 128 G HA3 0.557 4.505 3.960 -0.020 0.000 0.300 128 G C -1.315 173.341 174.900 -0.405 0.000 1.360 128 G CA -0.961 43.879 45.100 -0.433 0.000 0.783 128 G HN 0.614 nan 8.290 nan 0.000 0.484 129 I N -2.902 117.658 120.570 -0.016 0.000 3.074 129 I HA 0.810 4.968 4.170 -0.020 0.000 0.310 129 I C -1.808 174.608 176.117 0.499 0.000 1.153 129 I CA -1.442 60.006 61.300 0.247 0.000 0.993 129 I CB 2.799 40.889 38.000 0.150 0.000 1.237 129 I HN 0.510 nan 8.210 nan 0.000 0.443 130 Y N 3.144 123.660 120.300 0.360 0.000 2.332 130 Y HA 0.541 5.081 4.550 -0.018 0.000 0.326 130 Y C -1.121 174.759 175.900 -0.032 0.000 0.978 130 Y CA -0.445 57.776 58.100 0.202 0.000 1.205 130 Y CB 1.196 39.738 38.460 0.136 0.000 1.131 130 Y HN 0.616 nan 8.280 nan 0.000 0.462 131 N N 4.755 123.173 118.700 -0.470 0.000 2.443 131 N HA 0.473 5.201 4.740 -0.020 0.000 0.293 131 N C -1.258 173.733 175.510 -0.865 0.000 1.159 131 N CA -0.627 52.032 53.050 -0.652 0.000 0.904 131 N CB 1.885 39.778 38.487 -0.990 0.000 1.214 131 N HN 0.638 nan 8.380 nan 0.000 0.513 132 L N 1.897 122.825 121.223 -0.492 0.000 2.315 132 L HA 0.347 4.675 4.340 -0.020 0.000 0.283 132 L C -0.653 176.039 176.870 -0.297 0.000 1.089 132 L CA -0.098 54.554 54.840 -0.314 0.000 0.833 132 L CB -0.274 41.736 42.059 -0.082 0.000 1.170 132 L HN 0.279 nan 8.230 nan 0.000 0.442 133 F N 1.668 121.624 119.950 0.010 0.000 2.402 133 F HA 0.310 4.829 4.527 -0.014 0.000 0.355 133 F C 0.638 176.488 175.800 0.084 0.000 1.123 133 F CA -0.800 57.233 58.000 0.055 0.000 1.021 133 F CB 1.166 40.208 39.000 0.070 0.000 1.160 133 F HN 0.414 nan 8.300 nan 0.000 0.451 134 E N 3.262 123.618 120.200 0.261 0.000 2.105 134 E HA 0.394 4.732 4.350 -0.020 0.000 0.285 134 E C -0.917 175.802 176.600 0.199 0.000 1.055 134 E CA -0.381 56.137 56.400 0.197 0.000 0.843 134 E CB 1.568 31.351 29.700 0.137 0.000 1.067 134 E HN 0.267 nan 8.360 nan 0.000 0.398 135 V N 6.082 126.134 119.914 0.230 0.000 2.448 135 V HA 0.322 4.430 4.120 -0.020 0.000 0.295 135 V C -2.013 174.223 176.094 0.237 0.000 1.025 135 V CA -1.978 60.436 62.300 0.191 0.000 0.859 135 V CB 1.639 33.546 31.823 0.139 0.000 0.988 135 V HN 0.587 nan 8.190 nan 0.000 0.431 136 P HA 0.320 nan 4.420 nan 0.000 0.276 136 P C 0.153 177.560 177.300 0.179 0.000 1.244 136 P CA -0.534 62.667 63.100 0.168 0.000 0.801 136 P CB 1.639 33.398 31.700 0.097 0.000 1.006 137 K N 1.040 121.578 120.400 0.230 0.000 2.113 137 K HA -0.196 4.112 4.320 -0.020 0.000 0.208 137 K C 1.608 178.252 176.600 0.074 0.000 1.047 137 K CA 1.931 58.355 56.287 0.229 0.000 0.928 137 K CB -0.321 32.315 32.500 0.227 0.000 0.716 137 K HN 0.494 nan 8.250 nan 0.000 0.446 138 E N 0.040 120.274 120.200 0.056 0.000 2.418 138 E HA -0.062 4.276 4.350 -0.020 0.000 0.197 138 E C 0.708 177.306 176.600 -0.002 0.000 1.026 138 E CA 0.740 57.155 56.400 0.024 0.000 0.862 138 E CB 0.238 29.953 29.700 0.026 0.000 0.799 138 E HN -0.011 nan 8.360 nan 0.000 0.518 139 K N 0.175 120.567 120.400 -0.013 0.000 2.455 139 K HA 0.179 4.487 4.320 -0.020 0.000 0.206 139 K C 1.044 177.598 176.600 -0.076 0.000 1.027 139 K CA -0.166 56.103 56.287 -0.031 0.000 1.113 139 K CB 0.430 32.925 32.500 -0.009 0.000 0.850 139 K HN 0.115 nan 8.250 nan 0.000 0.503 140 L N 1.539 122.676 121.223 -0.144 0.000 1.988 140 L HA -0.070 4.258 4.340 -0.020 0.000 0.207 140 L C 2.230 179.029 176.870 -0.118 0.000 1.071 140 L CA 1.930 56.623 54.840 -0.245 0.000 0.744 140 L CB -0.316 41.480 42.059 -0.437 0.000 0.893 140 L HN 0.018 nan 8.230 nan 0.000 0.433 141 K N -0.166 120.187 120.400 -0.079 0.000 2.034 141 K HA -0.300 4.008 4.320 -0.020 0.000 0.214 141 K C 2.148 178.738 176.600 -0.017 0.000 1.051 141 K CA 2.338 58.604 56.287 -0.035 0.000 0.931 141 K CB -0.296 32.190 32.500 -0.024 0.000 0.715 141 K HN 0.561 nan 8.250 nan 0.000 0.446 142 E N -0.133 120.051 120.200 -0.026 0.000 2.051 142 E HA -0.136 4.202 4.350 -0.020 0.000 0.192 142 E C 2.014 178.600 176.600 -0.022 0.000 0.991 142 E CA 1.361 57.746 56.400 -0.026 0.000 0.799 142 E CB 0.062 29.741 29.700 -0.034 0.000 0.748 142 E HN 0.235 nan 8.360 nan 0.000 0.449 143 S N 0.317 116.009 115.700 -0.014 0.000 2.354 143 S HA -0.207 4.251 4.470 -0.020 0.000 0.219 143 S C 2.231 176.923 174.600 0.154 0.000 1.035 143 S CA 1.709 59.926 58.200 0.029 0.000 1.037 143 S CB -0.608 62.631 63.200 0.066 0.000 0.956 143 S HN 0.445 nan 8.310 nan 0.000 0.428 144 V N 1.395 121.403 119.914 0.156 0.000 2.332 144 V HA -0.205 3.903 4.120 -0.020 0.000 0.248 144 V C 1.735 177.961 176.094 0.220 0.000 1.055 144 V CA 2.188 64.636 62.300 0.246 0.000 1.038 144 V CB -1.061 30.857 31.823 0.158 0.000 0.651 144 V HN 0.226 nan 8.190 nan 0.000 0.450 145 D N 0.853 121.316 120.400 0.105 0.000 2.123 145 D HA -0.140 4.488 4.640 -0.020 0.000 0.196 145 D C 2.351 178.670 176.300 0.031 0.000 0.992 145 D CA 2.291 56.334 54.000 0.071 0.000 0.833 145 D CB -0.615 40.200 40.800 0.024 0.000 0.954 145 D HN 0.589 nan 8.370 nan 0.000 0.455 146 T N 0.583 115.113 114.554 -0.040 0.000 2.708 146 T HA -0.137 4.201 4.350 -0.020 0.000 0.266 146 T C 1.867 176.430 174.700 -0.229 0.000 1.037 146 T CA 0.722 62.720 62.100 -0.171 0.000 1.146 146 T CB -0.513 68.174 68.868 -0.300 0.000 0.865 146 T HN 0.064 nan 8.240 nan 0.000 0.435 147 F N 1.726 121.564 119.950 -0.186 0.000 2.091 147 F HA -0.088 4.429 4.527 -0.015 0.000 0.299 147 F C 2.519 178.097 175.800 -0.371 0.000 1.103 147 F CA 1.082 58.868 58.000 -0.356 0.000 1.228 147 F CB -0.352 38.380 39.000 -0.446 0.000 0.984 147 F HN -0.037 nan 8.300 nan 0.000 0.477 148 K N 0.734 121.193 120.400 0.100 0.000 2.089 148 K HA -0.220 4.088 4.320 -0.020 0.000 0.210 148 K C 2.073 178.682 176.600 0.016 0.000 1.048 148 K CA 1.744 58.138 56.287 0.179 0.000 0.926 148 K CB -0.732 31.924 32.500 0.258 0.000 0.714 148 K HN 0.306 nan 8.250 nan 0.000 0.448 149 I N 1.112 121.659 120.570 -0.038 0.000 2.439 149 I HA -0.209 3.948 4.170 -0.020 0.000 0.251 149 I C 1.926 177.981 176.117 -0.103 0.000 1.139 149 I CA 0.740 62.002 61.300 -0.063 0.000 1.438 149 I CB -0.066 37.889 38.000 -0.075 0.000 1.085 149 I HN 0.154 nan 8.210 nan 0.000 0.427 150 I N -1.668 118.805 120.570 -0.163 0.000 3.806 150 I HA 0.155 4.313 4.170 -0.020 0.000 0.321 150 I C 0.022 176.032 176.117 -0.179 0.000 1.315 150 I CA -0.210 60.983 61.300 -0.178 0.000 1.148 150 I CB -0.470 37.387 38.000 -0.239 0.000 1.028 150 I HN 0.033 nan 8.210 nan 0.000 0.415 151 K N 0.873 121.174 120.400 -0.164 0.000 3.257 151 K HA -0.217 4.091 4.320 -0.020 0.000 0.270 151 K C 0.253 176.685 176.600 -0.281 0.000 0.984 151 K CA 0.464 56.652 56.287 -0.165 0.000 0.739 151 K CB -2.347 30.096 32.500 -0.096 0.000 1.351 151 K HN 0.670 nan 8.250 nan 0.000 0.463 152 C N 0.034 119.058 119.300 -0.460 0.000 2.597 152 C HA 0.128 4.576 4.460 -0.020 0.000 0.412 152 C C 2.242 176.860 174.990 -0.620 0.000 1.348 152 C CA 0.699 59.364 59.018 -0.588 0.000 1.769 152 C CB -0.175 26.970 27.740 -0.990 0.000 2.641 152 C HN 0.744 nan 8.230 nan 0.000 0.612 153 G N 3.046 111.410 108.800 -0.728 0.000 2.572 153 G HA2 0.472 4.420 3.960 -0.020 0.000 0.216 153 G HA3 0.472 4.420 3.960 -0.020 0.000 0.216 153 G C 0.631 175.169 174.900 -0.602 0.000 1.133 153 G CA 0.866 45.506 45.100 -0.768 0.000 0.791 153 G HN 1.771 nan 8.290 nan 0.000 0.538 154 G N -1.254 107.091 108.800 -0.758 0.000 2.352 154 G HA2 0.343 4.291 3.960 -0.020 0.000 0.303 154 G HA3 0.343 4.291 3.960 -0.020 0.000 0.303 154 G C -1.683 172.661 174.900 -0.926 0.000 1.593 154 G CA -1.030 43.531 45.100 -0.899 0.000 0.963 154 G HN 0.337 nan 8.290 nan 0.000 0.685 155 L N 0.781 121.852 121.223 -0.254 0.000 2.410 155 L HA 0.448 4.776 4.340 -0.020 0.000 0.270 155 L C 0.155 177.263 176.870 0.396 0.000 0.983 155 L CA -0.958 53.863 54.840 -0.031 0.000 0.822 155 L CB 2.340 44.387 42.059 -0.020 0.000 1.285 155 L HN 0.617 nan 8.230 nan 0.000 0.409 156 N N 0.811 119.771 118.700 0.434 0.000 2.513 156 N HA 0.487 5.215 4.740 -0.020 0.000 0.274 156 N C -1.117 174.549 175.510 0.260 0.000 1.189 156 N CA -0.430 52.876 53.050 0.426 0.000 0.975 156 N CB 1.777 40.543 38.487 0.464 0.000 1.157 156 N HN 0.154 nan 8.380 nan 0.000 0.465 157 V N 0.721 120.776 119.914 0.236 0.000 2.487 157 V HA 0.462 4.570 4.120 -0.020 0.000 0.298 157 V C 0.207 176.406 176.094 0.175 0.000 1.028 157 V CA -0.560 61.861 62.300 0.203 0.000 0.860 157 V CB 1.530 33.468 31.823 0.191 0.000 0.991 157 V HN 0.691 nan 8.190 nan 0.000 0.427 158 T N 3.633 118.282 114.554 0.158 0.000 2.724 158 T HA 0.582 4.920 4.350 -0.020 0.000 0.274 158 T C -0.241 174.467 174.700 0.013 0.000 0.984 158 T CA -0.719 61.437 62.100 0.094 0.000 1.024 158 T CB 1.138 70.058 68.868 0.088 0.000 1.320 158 T HN 0.333 nan 8.240 nan 0.000 0.555 159 I N 3.612 124.160 120.570 -0.037 0.000 2.826 159 I HA 0.133 4.291 4.170 -0.020 0.000 0.295 159 I C -1.653 174.266 176.117 -0.331 0.000 1.213 159 I CA -1.237 59.986 61.300 -0.129 0.000 1.436 159 I CB 0.371 38.328 38.000 -0.071 0.000 1.348 159 I HN 0.479 nan 8.210 nan 0.000 0.570 160 P HA 0.222 nan 4.420 nan 0.000 0.269 160 P C -0.389 176.737 177.300 -0.291 0.000 1.857 160 P CA -0.021 62.864 63.100 -0.360 0.000 1.213 160 P CB 0.132 31.665 31.700 -0.279 0.000 1.702 161 Y N -0.387 119.940 120.300 0.046 0.000 2.481 161 Y HA 0.288 4.828 4.550 -0.016 0.000 0.247 161 Y C 2.024 177.949 175.900 0.042 0.000 1.151 161 Y CA -0.485 57.641 58.100 0.043 0.000 1.238 161 Y CB -0.063 38.426 38.460 0.049 0.000 1.179 161 Y HN -0.085 nan 8.280 nan 0.000 0.524 162 K N -0.007 120.478 120.400 0.141 0.000 2.103 162 K HA -0.120 4.188 4.320 -0.020 0.000 0.207 162 K C 1.731 178.383 176.600 0.087 0.000 1.048 162 K CA 1.752 58.105 56.287 0.109 0.000 0.930 162 K CB -0.225 32.322 32.500 0.079 0.000 0.716 162 K HN 0.148 nan 8.250 nan 0.000 0.444 163 V N 1.408 121.369 119.914 0.078 0.000 2.302 163 V HA -0.144 3.964 4.120 -0.020 0.000 0.243 163 V C 2.188 178.325 176.094 0.072 0.000 1.036 163 V CA 1.425 63.762 62.300 0.062 0.000 1.020 163 V CB -0.327 31.524 31.823 0.047 0.000 0.657 163 V HN 0.215 nan 8.190 nan 0.000 0.453 164 E N 0.180 120.446 120.200 0.109 0.000 2.097 164 E HA -0.212 4.126 4.350 -0.020 0.000 0.196 164 E C 2.298 178.941 176.600 0.070 0.000 1.000 164 E CA 1.374 57.837 56.400 0.104 0.000 0.804 164 E CB -0.701 29.103 29.700 0.173 0.000 0.740 164 E HN 0.404 nan 8.360 nan 0.000 0.454 165 V N 1.114 121.081 119.914 0.089 0.000 2.568 165 V HA -0.261 3.847 4.120 -0.020 0.000 0.253 165 V C 2.158 178.259 176.094 0.011 0.000 1.072 165 V CA 1.436 63.759 62.300 0.038 0.000 1.084 165 V CB -0.368 31.491 31.823 0.059 0.000 0.676 165 V HN 0.286 nan 8.190 nan 0.000 0.469 166 M N -0.807 118.801 119.600 0.014 0.000 2.435 166 M HA -0.195 4.273 4.480 -0.020 0.000 0.262 166 M C 1.964 178.255 176.300 -0.016 0.000 1.065 166 M CA 1.656 56.948 55.300 -0.014 0.000 1.076 166 M CB -0.381 32.209 32.600 -0.016 0.000 1.403 166 M HN 0.318 nan 8.290 nan 0.000 0.454 167 K N 0.396 120.794 120.400 -0.003 0.000 2.097 167 K HA -0.123 4.185 4.320 -0.020 0.000 0.206 167 K C 1.334 177.932 176.600 -0.004 0.000 1.049 167 K CA 0.965 57.251 56.287 -0.002 0.000 0.933 167 K CB -0.241 32.261 32.500 0.004 0.000 0.717 167 K HN 0.442 nan 8.250 nan 0.000 0.442 168 E N 1.208 121.404 120.200 -0.007 0.000 2.494 168 E HA 0.038 4.376 4.350 -0.020 0.000 0.193 168 E C 0.528 177.128 176.600 -0.001 0.000 1.074 168 E CA 0.254 56.653 56.400 -0.001 0.000 0.867 168 E CB -0.155 29.543 29.700 -0.003 0.000 0.924 168 E HN 0.313 nan 8.360 nan 0.000 0.502 169 L N 0.819 122.027 121.223 -0.025 0.000 2.357 169 L HA 0.220 4.548 4.340 -0.020 0.000 0.273 169 L C 1.268 178.129 176.870 -0.015 0.000 1.080 169 L CA -0.878 53.925 54.840 -0.062 0.000 0.803 169 L CB 0.384 42.357 42.059 -0.143 0.000 1.174 169 L HN -0.013 nan 8.230 nan 0.000 0.443 170 Y N -0.326 119.937 120.300 -0.060 0.000 2.479 170 Y HA 0.427 4.965 4.550 -0.020 0.000 0.283 170 Y C 0.668 176.535 175.900 -0.055 0.000 1.109 170 Y CA 0.277 58.350 58.100 -0.046 0.000 1.239 170 Y CB 0.046 38.488 38.460 -0.029 0.000 1.108 170 Y HN 0.579 nan 8.280 nan 0.000 0.548 171 E N 1.278 120.962 120.200 -0.861 0.000 2.336 171 E HA 0.828 5.166 4.350 -0.020 0.000 0.267 171 E C -1.549 174.762 176.600 -0.483 0.000 0.906 171 E CA -0.857 55.214 56.400 -0.549 0.000 0.781 171 E CB 1.997 31.376 29.700 -0.534 0.000 1.261 171 E HN 0.353 nan 8.360 nan 0.000 0.436 172 I N 1.213 121.559 120.570 -0.373 0.000 2.607 172 I HA 0.351 4.509 4.170 -0.020 0.000 0.290 172 I C 0.410 176.315 176.117 -0.352 0.000 1.129 172 I CA -1.068 60.005 61.300 -0.378 0.000 1.042 172 I CB 2.434 40.292 38.000 -0.237 0.000 1.242 172 I HN 0.641 nan 8.210 nan 0.000 0.421 173 S N 3.205 118.630 115.700 -0.459 0.000 2.566 173 S HA 0.027 4.485 4.470 -0.020 0.000 0.280 173 S C 1.018 175.505 174.600 -0.188 0.000 1.343 173 S CA -0.025 57.998 58.200 -0.295 0.000 1.036 173 S CB 0.756 63.810 63.200 -0.243 0.000 0.866 173 S HN 0.834 nan 8.310 nan 0.000 0.526 174 E N 1.105 121.226 120.200 -0.131 0.000 2.274 174 E HA -0.101 4.237 4.350 -0.020 0.000 0.194 174 E C 1.584 178.109 176.600 -0.124 0.000 0.996 174 E CA 0.600 56.935 56.400 -0.108 0.000 0.840 174 E CB -0.155 29.500 29.700 -0.075 0.000 0.772 174 E HN 0.571 nan 8.360 nan 0.000 0.491 175 K N 1.524 121.828 120.400 -0.159 0.000 2.025 175 K HA 0.011 4.319 4.320 -0.020 0.000 0.207 175 K C 2.095 178.575 176.600 -0.200 0.000 1.049 175 K CA 1.517 57.654 56.287 -0.249 0.000 0.933 175 K CB -0.639 31.625 32.500 -0.394 0.000 0.714 175 K HN 0.223 nan 8.250 nan 0.000 0.438 176 A N 0.798 123.526 122.820 -0.153 0.000 1.933 176 A HA -0.187 4.121 4.320 -0.020 0.000 0.218 176 A C 2.161 179.694 177.584 -0.086 0.000 1.175 176 A CA 1.817 53.793 52.037 -0.102 0.000 0.628 176 A CB -0.550 18.383 19.000 -0.111 0.000 0.814 176 A HN 0.372 nan 8.150 nan 0.000 0.444 177 R N -0.330 120.108 120.500 -0.102 0.000 2.148 177 R HA -0.053 4.275 4.340 -0.020 0.000 0.223 177 R C 1.912 178.183 176.300 -0.049 0.000 1.088 177 R CA 1.548 57.603 56.100 -0.074 0.000 0.985 177 R CB -0.207 30.045 30.300 -0.081 0.000 0.880 177 R HN 0.484 nan 8.270 nan 0.000 0.451 178 K N 0.269 120.636 120.400 -0.055 0.000 2.076 178 K HA 0.005 4.313 4.320 -0.020 0.000 0.204 178 K C 2.054 178.656 176.600 0.003 0.000 1.051 178 K CA 1.142 57.412 56.287 -0.027 0.000 0.949 178 K CB 0.011 32.488 32.500 -0.039 0.000 0.726 178 K HN 0.164 nan 8.250 nan 0.000 0.443 179 I N -0.002 120.566 120.570 -0.004 0.000 2.315 179 I HA -0.150 4.008 4.170 -0.020 0.000 0.248 179 I C 1.203 177.338 176.117 0.030 0.000 1.117 179 I CA 1.232 62.553 61.300 0.035 0.000 1.404 179 I CB -0.082 37.941 38.000 0.039 0.000 1.071 179 I HN 0.464 nan 8.210 nan 0.000 0.419 180 G N 0.916 109.721 108.800 0.008 0.000 2.132 180 G HA2 -0.055 3.893 3.960 -0.020 0.000 0.228 180 G HA3 -0.055 3.893 3.960 -0.020 0.000 0.228 180 G C 0.070 174.979 174.900 0.016 0.000 1.000 180 G CA -0.025 45.081 45.100 0.010 0.000 0.693 180 G HN 0.783 nan 8.290 nan 0.000 0.515 181 A N -1.327 121.503 122.820 0.016 0.000 2.566 181 A HA 0.811 5.119 4.320 -0.020 0.000 0.297 181 A C -0.841 176.763 177.584 0.032 0.000 1.059 181 A CA -0.132 51.924 52.037 0.031 0.000 0.691 181 A CB 2.046 21.071 19.000 0.043 0.000 1.282 181 A HN 1.335 nan 8.150 nan 0.000 0.401 182 V N 3.223 123.163 119.914 0.044 0.000 2.417 182 V HA 0.372 4.480 4.120 -0.020 0.000 0.291 182 V C 0.291 176.449 176.094 0.106 0.000 1.024 182 V CA -0.236 62.100 62.300 0.060 0.000 0.861 182 V CB 1.621 33.461 31.823 0.028 0.000 0.985 182 V HN 1.013 nan 8.190 nan 0.000 0.436 183 N N 1.996 120.777 118.700 0.135 0.000 2.177 183 N HA 0.090 4.818 4.740 -0.020 0.000 0.218 183 N C -0.072 175.573 175.510 0.225 0.000 1.182 183 N CA -0.238 52.911 53.050 0.164 0.000 0.882 183 N CB 1.250 39.824 38.487 0.146 0.000 1.052 183 N HN 0.512 nan 8.380 nan 0.000 0.519 184 T N 1.342 116.049 114.554 0.255 0.000 2.928 184 T HA 0.481 4.819 4.350 -0.020 0.000 0.296 184 T C -0.848 174.106 174.700 0.422 0.000 1.000 184 T CA -0.552 61.768 62.100 0.367 0.000 0.989 184 T CB 1.893 70.919 68.868 0.264 0.000 1.005 184 T HN 0.018 nan 8.240 nan 0.000 0.442 185 L N 2.933 124.446 121.223 0.485 0.000 2.333 185 L HA 0.595 4.923 4.340 -0.020 0.000 0.280 185 L C -0.005 177.079 176.870 0.355 0.000 1.004 185 L CA -0.908 54.090 54.840 0.264 0.000 0.820 185 L CB 1.943 44.000 42.059 -0.003 0.000 1.247 185 L HN 0.375 nan 8.230 nan 0.000 0.416 186 K N 3.395 123.961 120.400 0.276 0.000 2.235 186 K HA 0.487 4.795 4.320 -0.020 0.000 0.266 186 K C -1.382 175.232 176.600 0.024 0.000 0.980 186 K CA -0.522 55.965 56.287 0.333 0.000 0.849 186 K CB 1.020 33.793 32.500 0.455 0.000 1.098 186 K HN 0.278 nan 8.250 nan 0.000 0.445 187 F N 2.477 122.529 119.950 0.170 0.000 2.411 187 F HA 0.205 4.718 4.527 -0.023 0.000 0.350 187 F C 0.857 176.739 175.800 0.138 0.000 1.114 187 F CA -0.035 58.040 58.000 0.124 0.000 1.135 187 F CB 1.588 40.608 39.000 0.034 0.000 1.120 187 F HN 0.538 nan 8.300 nan 0.000 0.495 188 S N 1.944 117.812 115.700 0.279 0.000 2.811 188 S HA 0.745 5.203 4.470 -0.020 0.000 0.311 188 S C 0.994 175.681 174.600 0.144 0.000 1.152 188 S CA -0.410 57.914 58.200 0.207 0.000 0.864 188 S CB 1.454 64.780 63.200 0.210 0.000 1.226 188 S HN 0.663 nan 8.310 nan 0.000 0.541 189 R N 0.335 120.885 120.500 0.083 0.000 2.120 189 R HA 0.091 4.419 4.340 -0.020 0.000 0.234 189 R C 1.865 178.149 176.300 -0.027 0.000 1.123 189 R CA 2.106 58.225 56.100 0.032 0.000 0.975 189 R CB -1.831 28.479 30.300 0.017 0.000 0.866 189 R HN 0.910 nan 8.270 nan 0.000 0.446 190 E N -0.996 119.155 120.200 -0.082 0.000 2.358 190 E HA 0.177 4.515 4.350 -0.020 0.000 0.195 190 E C 0.794 177.145 176.600 -0.416 0.000 1.010 190 E CA 0.628 56.846 56.400 -0.303 0.000 0.856 190 E CB 0.015 29.429 29.700 -0.478 0.000 0.795 190 E HN 0.681 nan 8.360 nan 0.000 0.504 191 G N -0.183 108.583 108.800 -0.056 0.000 2.302 191 G HA2 0.016 3.964 3.960 -0.020 0.000 0.264 191 G HA3 0.016 3.964 3.960 -0.020 0.000 0.264 191 G C -1.250 173.829 174.900 0.299 0.000 1.335 191 G CA -0.580 44.603 45.100 0.139 0.000 0.982 191 G HN 0.079 nan 8.290 nan 0.000 0.473 192 I N 1.358 122.044 120.570 0.192 0.000 2.353 192 I HA 0.543 4.701 4.170 -0.020 0.000 0.293 192 I C 0.485 176.519 176.117 -0.138 0.000 0.992 192 I CA -0.462 60.755 61.300 -0.138 0.000 1.268 192 I CB 1.748 39.553 38.000 -0.324 0.000 1.387 192 I HN 0.457 nan 8.210 nan 0.000 0.478 193 S N 4.170 119.771 115.700 -0.165 0.000 2.472 193 S HA 0.766 5.224 4.470 -0.020 0.000 0.303 193 S C -0.279 174.214 174.600 -0.178 0.000 1.099 193 S CA -0.561 57.468 58.200 -0.286 0.000 1.077 193 S CB 1.413 64.530 63.200 -0.139 0.000 1.031 193 S HN 0.752 nan 8.310 nan 0.000 0.487 194 G N 3.204 111.739 108.800 -0.441 0.000 2.379 194 G HA2 0.692 4.640 3.960 -0.020 0.000 0.327 194 G HA3 0.692 4.640 3.960 -0.020 0.000 0.327 194 G C -1.288 173.188 174.900 -0.708 0.000 1.145 194 G CA -0.546 44.358 45.100 -0.327 0.000 0.905 194 G HN 0.562 nan 8.290 nan 0.000 0.466 195 F N 0.230 120.173 119.950 -0.012 0.000 2.664 195 F HA 0.534 5.048 4.527 -0.021 0.000 0.329 195 F C 0.086 175.888 175.800 0.004 0.000 1.090 195 F CA -1.276 56.715 58.000 -0.016 0.000 0.978 195 F CB 2.367 41.358 39.000 -0.015 0.000 1.378 195 F HN 0.314 nan 8.300 nan 0.000 0.495 196 N N 0.111 118.936 118.700 0.209 0.000 2.540 196 N HA 0.167 4.895 4.740 -0.020 0.000 0.275 196 N C -0.054 175.556 175.510 0.167 0.000 1.053 196 N CA -0.025 53.116 53.050 0.152 0.000 0.876 196 N CB 1.663 40.206 38.487 0.093 0.000 1.284 196 N HN 0.795 nan 8.380 nan 0.000 0.518 197 T N -0.845 113.790 114.554 0.135 0.000 3.044 197 T HA 0.082 4.420 4.350 -0.020 0.000 0.250 197 T C 0.822 175.587 174.700 0.107 0.000 1.081 197 T CA 0.299 62.454 62.100 0.093 0.000 1.040 197 T CB 0.272 69.135 68.868 -0.008 0.000 0.962 197 T HN 0.186 nan 8.240 nan 0.000 0.506 198 D N 0.936 121.409 120.400 0.123 0.000 2.149 198 D HA -0.114 4.514 4.640 -0.020 0.000 0.198 198 D C 1.477 177.868 176.300 0.151 0.000 0.990 198 D CA 1.177 55.245 54.000 0.114 0.000 0.839 198 D CB -0.414 40.443 40.800 0.095 0.000 0.948 198 D HN 0.523 nan 8.370 nan 0.000 0.460 199 Y N 1.353 121.691 120.300 0.063 0.000 2.097 199 Y HA -0.206 4.332 4.550 -0.020 0.000 0.282 199 Y C 2.316 178.281 175.900 0.107 0.000 1.152 199 Y CA 1.483 59.645 58.100 0.103 0.000 1.136 199 Y CB -0.250 38.286 38.460 0.126 0.000 0.975 199 Y HN -0.102 nan 8.280 nan 0.000 0.498 200 I N -0.327 120.427 120.570 0.307 0.000 2.252 200 I HA -0.245 3.913 4.170 -0.020 0.000 0.245 200 I C 2.620 178.760 176.117 0.039 0.000 1.102 200 I CA 1.363 62.773 61.300 0.184 0.000 1.385 200 I CB -0.958 37.128 38.000 0.143 0.000 1.064 200 I HN 0.382 nan 8.210 nan 0.000 0.414 201 G N 0.542 109.365 108.800 0.037 0.000 2.408 201 G HA2 -0.279 3.669 3.960 -0.020 0.000 0.217 201 G HA3 -0.279 3.669 3.960 -0.020 0.000 0.217 201 G C 1.596 176.490 174.900 -0.010 0.000 1.150 201 G CA 0.281 45.383 45.100 0.004 0.000 0.776 201 G HN 0.323 nan 8.290 nan 0.000 0.542 202 F N 2.431 122.261 119.950 -0.200 0.000 2.102 202 F HA 0.042 4.557 4.527 -0.020 0.000 0.298 202 F C 2.546 178.059 175.800 -0.479 0.000 1.105 202 F CA 1.648 59.464 58.000 -0.307 0.000 1.239 202 F CB -0.468 38.302 39.000 -0.384 0.000 0.991 202 F HN 0.108 nan 8.300 nan 0.000 0.474 203 G N 0.537 108.943 108.800 -0.657 0.000 2.442 203 G HA2 -0.243 3.705 3.960 -0.020 0.000 0.219 203 G HA3 -0.243 3.705 3.960 -0.020 0.000 0.219 203 G C 1.768 176.497 174.900 -0.285 0.000 1.141 203 G CA 0.722 45.404 45.100 -0.697 0.000 0.763 203 G HN 0.188 nan 8.290 nan 0.000 0.554 204 K N -0.044 120.272 120.400 -0.139 0.000 2.103 204 K HA 0.080 4.388 4.320 -0.020 0.000 0.204 204 K C 2.354 178.958 176.600 0.006 0.000 1.052 204 K CA 0.907 57.192 56.287 -0.002 0.000 0.945 204 K CB -0.526 32.031 32.500 0.095 0.000 0.722 204 K HN 0.492 nan 8.250 nan 0.000 0.443 205 M N 0.482 120.075 119.600 -0.012 0.000 2.117 205 M HA -0.126 4.342 4.480 -0.020 0.000 0.262 205 M C 1.742 177.967 176.300 -0.126 0.000 1.065 205 M CA 1.472 56.781 55.300 0.015 0.000 1.114 205 M CB -0.007 32.577 32.600 -0.026 0.000 1.361 205 M HN -0.001 nan 8.290 nan 0.000 0.408 206 L N -0.601 120.421 121.223 -0.335 0.000 2.109 206 L HA -0.095 4.233 4.340 -0.020 0.000 0.207 206 L C 2.453 179.243 176.870 -0.134 0.000 1.086 206 L CA 0.799 55.473 54.840 -0.276 0.000 0.760 206 L CB -0.694 41.124 42.059 -0.401 0.000 0.910 206 L HN 0.311 nan 8.230 nan 0.000 0.437 207 S N 0.110 115.728 115.700 -0.136 0.000 2.356 207 S HA -0.204 4.254 4.470 -0.020 0.000 0.223 207 S C 1.931 176.428 174.600 -0.170 0.000 1.032 207 S CA 1.442 59.578 58.200 -0.107 0.000 1.005 207 S CB -0.172 62.980 63.200 -0.080 0.000 0.867 207 S HN 0.225 nan 8.310 nan 0.000 0.449 208 K N 1.337 121.575 120.400 -0.271 0.000 2.044 208 K HA -0.041 4.267 4.320 -0.020 0.000 0.210 208 K C 1.078 177.355 176.600 -0.538 0.000 1.049 208 K CA 1.609 57.574 56.287 -0.537 0.000 0.927 208 K CB -0.503 31.346 32.500 -1.086 0.000 0.713 208 K HN 0.396 nan 8.250 nan 0.000 0.443 209 F N -0.102 119.644 119.950 -0.340 0.000 2.732 209 F HA 0.257 4.772 4.527 -0.020 0.000 0.303 209 F C 1.075 176.776 175.800 -0.164 0.000 1.110 209 F CA 0.444 58.298 58.000 -0.243 0.000 1.355 209 F CB 0.041 38.909 39.000 -0.221 0.000 1.081 209 F HN 0.151 nan 8.300 nan 0.000 0.565 210 R N 0.028 120.508 120.500 -0.034 0.000 3.336 210 R HA -0.154 4.174 4.340 -0.020 0.000 0.260 210 R C -0.622 175.677 176.300 -0.002 0.000 1.032 210 R CA 0.840 56.921 56.100 -0.031 0.000 0.693 210 R CB -3.553 26.721 30.300 -0.043 0.000 1.134 210 R HN 0.111 nan 8.270 nan 0.000 0.433 211 V N 2.381 122.291 119.914 -0.007 0.000 2.334 211 V HA 0.267 4.375 4.120 -0.020 0.000 0.267 211 V C 0.549 176.649 176.094 0.009 0.000 1.040 211 V CA -0.942 61.356 62.300 -0.003 0.000 0.866 211 V CB 1.586 33.387 31.823 -0.038 0.000 1.019 211 V HN 0.614 nan 8.190 nan 0.000 0.468 212 E N 3.847 124.064 120.200 0.029 0.000 2.360 212 E HA 0.201 4.539 4.350 -0.020 0.000 0.269 212 E C 0.263 176.906 176.600 0.072 0.000 1.022 212 E CA -0.141 56.287 56.400 0.046 0.000 0.887 212 E CB 1.729 31.454 29.700 0.043 0.000 0.990 212 E HN 0.406 nan 8.360 nan 0.000 0.426 213 I N 1.753 122.375 120.570 0.086 0.000 3.300 213 I HA -0.013 4.144 4.170 -0.020 0.000 0.279 213 I C 1.010 177.188 176.117 0.101 0.000 1.172 213 I CA 0.140 61.505 61.300 0.108 0.000 1.431 213 I CB -0.476 37.605 38.000 0.135 0.000 1.240 213 I HN 0.391 nan 8.210 nan 0.000 0.453 214 K N 2.679 123.136 120.400 0.095 0.000 2.477 214 K HA -0.183 4.125 4.320 -0.020 0.000 0.275 214 K C 0.163 176.831 176.600 0.114 0.000 1.054 214 K CA 0.753 57.116 56.287 0.127 0.000 1.135 214 K CB -0.356 32.218 32.500 0.124 0.000 0.854 214 K HN 0.271 nan 8.250 nan 0.000 0.484 215 N N 2.169 120.946 118.700 0.128 0.000 2.741 215 N HA -0.246 4.482 4.740 -0.020 0.000 0.250 215 N C -1.342 174.221 175.510 0.089 0.000 1.115 215 N CA 0.888 53.997 53.050 0.099 0.000 0.724 215 N CB -0.710 37.822 38.487 0.075 0.000 1.090 215 N HN 0.651 nan 8.380 nan 0.000 0.558 216 N N -0.053 118.710 118.700 0.104 0.000 2.328 216 N HA 0.506 5.234 4.740 -0.020 0.000 0.299 216 N C -0.647 174.944 175.510 0.134 0.000 1.179 216 N CA -0.679 52.435 53.050 0.106 0.000 0.793 216 N CB 1.568 40.121 38.487 0.109 0.000 1.366 216 N HN -0.034 nan 8.380 nan 0.000 0.493 217 I N 1.525 122.184 120.570 0.148 0.000 2.325 217 I HA 0.247 4.405 4.170 -0.020 0.000 0.291 217 I C -0.366 175.904 176.117 0.254 0.000 1.019 217 I CA -0.367 61.054 61.300 0.201 0.000 1.302 217 I CB 0.564 38.674 38.000 0.182 0.000 1.401 217 I HN 0.311 nan 8.210 nan 0.000 0.485 218 C N 6.246 125.703 119.300 0.262 0.000 2.408 218 C HA 0.617 5.065 4.460 -0.020 0.000 0.321 218 C C 0.106 175.246 174.990 0.249 0.000 1.245 218 C CA -0.731 58.426 59.018 0.231 0.000 1.523 218 C CB 1.280 29.116 27.740 0.159 0.000 2.178 218 C HN 0.447 nan 8.230 nan 0.000 0.488 219 V N 3.912 123.941 119.914 0.192 0.000 2.495 219 V HA 0.552 4.660 4.120 -0.020 0.000 0.298 219 V C -0.333 175.762 176.094 0.001 0.000 1.031 219 V CA -0.364 62.013 62.300 0.128 0.000 0.871 219 V CB 1.823 33.692 31.823 0.077 0.000 0.988 219 V HN 0.696 nan 8.190 nan 0.000 0.432 220 V N 6.417 126.316 119.914 -0.025 0.000 2.384 220 V HA 0.469 4.577 4.120 -0.020 0.000 0.287 220 V C -0.226 175.808 176.094 -0.101 0.000 1.020 220 V CA -0.542 61.708 62.300 -0.084 0.000 0.850 220 V CB 1.671 33.414 31.823 -0.132 0.000 0.987 220 V HN 0.637 nan 8.190 nan 0.000 0.436 221 L N 4.869 126.021 121.223 -0.118 0.000 2.264 221 L HA 0.847 5.175 4.340 -0.020 0.000 0.289 221 L C 0.736 177.564 176.870 -0.070 0.000 1.044 221 L CA -0.071 54.707 54.840 -0.104 0.000 0.807 221 L CB 1.010 43.014 42.059 -0.091 0.000 1.192 221 L HN 0.930 nan 8.230 nan 0.000 0.425 222 G N 1.995 110.774 108.800 -0.035 0.000 2.788 222 G HA2 -0.089 3.859 3.960 -0.020 0.000 0.686 222 G HA3 -0.089 3.859 3.960 -0.020 0.000 0.686 222 G C -0.128 174.748 174.900 -0.039 0.000 1.147 222 G CA -0.256 44.835 45.100 -0.015 0.000 0.755 222 G HN 0.782 nan 8.290 nan 0.000 0.634 223 S N 0.686 116.375 115.700 -0.019 0.000 2.809 223 S HA 0.690 5.148 4.470 -0.020 0.000 0.248 223 S C 0.965 175.558 174.600 -0.013 0.000 1.071 223 S CA 0.741 58.929 58.200 -0.021 0.000 1.059 223 S CB 0.799 63.999 63.200 0.001 0.000 0.923 223 S HN 2.090 nan 8.310 nan 0.000 0.516 224 G N 0.092 108.880 108.800 -0.020 0.000 3.247 224 G HA2 0.766 4.714 3.960 -0.020 0.000 0.226 224 G HA3 0.766 4.714 3.960 -0.020 0.000 0.226 224 G C 0.497 175.380 174.900 -0.028 0.000 1.220 224 G CA -0.227 44.863 45.100 -0.017 0.000 0.875 224 G HN 1.148 nan 8.290 nan 0.000 0.606 225 G N -0.599 108.188 108.800 -0.021 0.000 2.606 225 G HA2 0.247 4.195 3.960 -0.020 0.000 0.285 225 G HA3 0.247 4.195 3.960 -0.020 0.000 0.285 225 G C 0.982 175.867 174.900 -0.025 0.000 1.311 225 G CA 0.660 45.748 45.100 -0.020 0.000 0.922 225 G HN 1.961 nan 8.290 nan 0.000 0.559 226 A N -0.054 122.750 122.820 -0.028 0.000 2.810 226 A HA 0.629 4.937 4.320 -0.020 0.000 0.247 226 A C 2.092 179.615 177.584 -0.102 0.000 1.576 226 A CA 1.177 53.187 52.037 -0.045 0.000 1.294 226 A CB -1.001 17.978 19.000 -0.035 0.000 0.976 226 A HN 2.210 nan 8.150 nan 0.000 0.631 227 A N 0.643 123.409 122.820 -0.090 0.000 1.933 227 A HA -0.150 4.158 4.320 -0.020 0.000 0.218 227 A C 2.253 179.760 177.584 -0.128 0.000 1.175 227 A CA 1.343 53.303 52.037 -0.127 0.000 0.628 227 A CB -0.336 18.605 19.000 -0.099 0.000 0.814 227 A HN 0.671 nan 8.150 nan 0.000 0.444 228 R N -0.531 119.932 120.500 -0.063 0.000 2.094 228 R HA -0.175 4.153 4.340 -0.020 0.000 0.239 228 R C 2.481 178.775 176.300 -0.009 0.000 1.137 228 R CA 1.527 57.615 56.100 -0.019 0.000 0.943 228 R CB -0.502 29.808 30.300 0.017 0.000 0.850 228 R HN 0.518 nan 8.270 nan 0.000 0.433 229 A N 0.482 123.293 122.820 -0.015 0.000 1.929 229 A HA -0.069 4.239 4.320 -0.020 0.000 0.216 229 A C 2.375 179.904 177.584 -0.092 0.000 1.176 229 A CA 1.081 53.153 52.037 0.058 0.000 0.628 229 A CB -0.388 18.658 19.000 0.075 0.000 0.816 229 A HN 0.118 nan 8.150 nan 0.000 0.444 230 V N 0.124 119.819 119.914 -0.365 0.000 2.287 230 V HA -0.278 3.830 4.120 -0.020 0.000 0.248 230 V C 2.578 178.468 176.094 -0.340 0.000 1.053 230 V CA 2.106 63.972 62.300 -0.723 0.000 1.027 230 V CB -0.774 30.580 31.823 -0.781 0.000 0.646 230 V HN 0.568 nan 8.190 nan 0.000 0.447 231 L N -0.660 120.411 121.223 -0.253 0.000 2.027 231 L HA -0.207 4.120 4.340 -0.020 0.000 0.206 231 L C 2.655 179.494 176.870 -0.052 0.000 1.074 231 L CA 1.620 56.287 54.840 -0.289 0.000 0.745 231 L CB -0.621 41.145 42.059 -0.487 0.000 0.898 231 L HN 0.321 nan 8.230 nan 0.000 0.433 232 Q N -0.467 119.391 119.800 0.098 0.000 2.112 232 Q HA -0.293 4.035 4.340 -0.020 0.000 0.206 232 Q C 2.071 178.230 176.000 0.264 0.000 0.987 232 Q CA 2.036 57.977 55.803 0.230 0.000 0.858 232 Q CB -0.546 28.361 28.738 0.281 0.000 0.905 232 Q HN 0.523 nan 8.270 nan 0.000 0.420 233 Y N -0.242 120.096 120.300 0.063 0.000 2.200 233 Y HA -0.138 4.400 4.550 -0.020 0.000 0.290 233 Y C 1.696 177.578 175.900 -0.031 0.000 1.137 233 Y CA 1.540 59.582 58.100 -0.097 0.000 1.163 233 Y CB -0.043 38.236 38.460 -0.301 0.000 0.988 233 Y HN 0.123 nan 8.280 nan 0.000 0.518 234 L N 0.404 121.704 121.223 0.127 0.000 2.012 234 L HA -0.282 4.046 4.340 -0.020 0.000 0.210 234 L C 2.548 179.412 176.870 -0.009 0.000 1.073 234 L CA 2.199 57.081 54.840 0.069 0.000 0.748 234 L CB -0.755 41.331 42.059 0.046 0.000 0.891 234 L HN 0.184 nan 8.230 nan 0.000 0.431 235 K N 0.366 120.792 120.400 0.044 0.000 2.026 235 K HA -0.212 4.096 4.320 -0.020 0.000 0.208 235 K C 1.625 178.144 176.600 -0.136 0.000 1.048 235 K CA 1.977 58.307 56.287 0.072 0.000 0.929 235 K CB -0.113 32.517 32.500 0.216 0.000 0.713 235 K HN 0.169 nan 8.250 nan 0.000 0.439 236 D N 0.601 120.882 120.400 -0.199 0.000 2.265 236 D HA -0.135 4.493 4.640 -0.020 0.000 0.208 236 D C 0.724 176.503 176.300 -0.868 0.000 0.977 236 D CA 0.941 54.691 54.000 -0.416 0.000 0.871 236 D CB -0.143 40.530 40.800 -0.212 0.000 0.925 236 D HN 0.371 nan 8.370 nan 0.000 0.485 237 N N -0.146 118.132 118.700 -0.703 0.000 2.275 237 N HA 0.019 4.747 4.740 -0.020 0.000 0.236 237 N C -0.566 174.726 175.510 -0.364 0.000 1.154 237 N CA -0.156 52.491 53.050 -0.672 0.000 0.866 237 N CB 0.703 38.877 38.487 -0.521 0.000 1.093 237 N HN -0.062 nan 8.380 nan 0.000 0.515 238 F N 0.065 120.008 119.950 -0.012 0.000 3.040 238 F HA -0.232 4.283 4.527 -0.020 0.000 0.298 238 F C 0.901 176.721 175.800 0.034 0.000 0.948 238 F CA -0.606 57.404 58.000 0.016 0.000 1.022 238 F CB -2.598 36.406 39.000 0.008 0.000 1.023 238 F HN -0.025 nan 8.300 nan 0.000 0.742 239 A N 0.136 123.050 122.820 0.157 0.000 2.547 239 A HA 0.201 4.509 4.320 -0.020 0.000 0.233 239 A C 1.574 179.249 177.584 0.151 0.000 1.067 239 A CA 0.627 52.749 52.037 0.142 0.000 0.763 239 A CB 0.304 19.379 19.000 0.125 0.000 1.007 239 A HN 0.556 nan 8.150 nan 0.000 0.506 240 K N -0.294 120.185 120.400 0.132 0.000 2.062 240 K HA -0.041 4.267 4.320 -0.020 0.000 0.205 240 K C -0.060 176.605 176.600 0.108 0.000 1.051 240 K CA 1.640 57.995 56.287 0.112 0.000 0.941 240 K CB 0.147 32.708 32.500 0.101 0.000 0.719 240 K HN 0.831 nan 8.250 nan 0.000 0.440 241 D N -1.406 119.069 120.400 0.125 0.000 2.609 241 D HA 0.351 4.979 4.640 -0.020 0.000 0.239 241 D C -1.338 175.026 176.300 0.107 0.000 1.229 241 D CA -0.498 53.557 54.000 0.093 0.000 0.808 241 D CB 1.869 42.742 40.800 0.123 0.000 1.448 241 D HN -0.055 nan 8.370 nan 0.000 0.433 242 I N 1.831 122.397 120.570 -0.006 0.000 2.534 242 I HA 0.315 4.473 4.170 -0.020 0.000 0.288 242 I C -1.302 174.715 176.117 -0.166 0.000 1.077 242 I CA -0.653 60.655 61.300 0.013 0.000 1.051 242 I CB 1.794 39.813 38.000 0.031 0.000 1.234 242 I HN 0.214 nan 8.210 nan 0.000 0.425 243 Y N 4.646 124.969 120.300 0.039 0.000 2.446 243 Y HA 0.622 5.160 4.550 -0.020 0.000 0.345 243 Y C -0.286 175.590 175.900 -0.040 0.000 0.984 243 Y CA -0.966 57.151 58.100 0.029 0.000 1.058 243 Y CB 2.329 40.810 38.460 0.036 0.000 1.220 243 Y HN 0.120 nan 8.280 nan 0.000 0.455 244 V N 4.284 124.257 119.914 0.098 0.000 2.448 244 V HA 0.460 4.568 4.120 -0.020 0.000 0.295 244 V C -0.720 175.363 176.094 -0.018 0.000 1.025 244 V CA -0.893 61.406 62.300 -0.001 0.000 0.859 244 V CB 1.520 33.335 31.823 -0.014 0.000 0.988 244 V HN 0.517 nan 8.190 nan 0.000 0.431 245 V N 3.775 123.616 119.914 -0.122 0.000 2.398 245 V HA 0.676 4.784 4.120 -0.020 0.000 0.286 245 V C 0.170 176.091 176.094 -0.289 0.000 1.026 245 V CA -0.251 61.865 62.300 -0.306 0.000 0.868 245 V CB 1.686 33.164 31.823 -0.574 0.000 0.982 245 V HN 0.928 nan 8.190 nan 0.000 0.443 246 T N 3.595 118.034 114.554 -0.191 0.000 2.900 246 T HA 0.399 4.737 4.350 -0.020 0.000 0.295 246 T C 0.973 175.781 174.700 0.181 0.000 1.044 246 T CA -0.652 61.464 62.100 0.027 0.000 0.995 246 T CB 1.613 70.499 68.868 0.029 0.000 1.072 246 T HN 0.656 nan 8.240 nan 0.000 0.473 247 R N 1.984 122.660 120.500 0.293 0.000 2.139 247 R HA -0.052 4.276 4.340 -0.020 0.000 0.243 247 R C 0.211 176.590 176.300 0.131 0.000 1.145 247 R CA 1.228 57.463 56.100 0.226 0.000 0.976 247 R CB -0.075 30.290 30.300 0.108 0.000 0.866 247 R HN 0.505 nan 8.270 nan 0.000 0.449 248 N N -0.766 117.990 118.700 0.092 0.000 2.653 248 N HA 0.149 4.877 4.740 -0.020 0.000 0.261 248 N C -2.436 173.103 175.510 0.047 0.000 1.216 248 N CA -1.923 51.164 53.050 0.061 0.000 0.784 248 N CB 1.574 40.088 38.487 0.045 0.000 1.327 248 N HN -0.287 nan 8.380 nan 0.000 0.539 249 P HA -0.034 nan 4.420 nan 0.000 0.228 249 P C 0.448 177.767 177.300 0.031 0.000 1.151 249 P CA 0.911 64.033 63.100 0.036 0.000 0.770 249 P CB 0.472 32.193 31.700 0.035 0.000 0.786 250 E N -0.345 119.873 120.200 0.030 0.000 2.481 250 E HA -0.007 4.331 4.350 -0.020 0.000 0.195 250 E C 0.947 177.561 176.600 0.023 0.000 1.047 250 E CA 0.197 56.612 56.400 0.024 0.000 0.867 250 E CB -0.087 29.627 29.700 0.023 0.000 0.858 250 E HN 0.394 nan 8.360 nan 0.000 0.513 259 F N 0.633 120.555 119.950 -0.047 0.000 2.679 259 F HA 0.684 5.198 4.527 -0.020 0.000 0.341 259 F C 0.125 175.861 175.800 -0.106 0.000 1.095 259 F CA -1.234 56.716 58.000 -0.082 0.000 1.004 259 F CB 1.682 40.640 39.000 -0.070 0.000 1.388 259 F HN -0.114 nan 8.300 nan 0.000 0.505 260 K N 1.005 121.421 120.400 0.027 0.000 2.276 260 K HA 0.568 4.876 4.320 -0.020 0.000 0.283 260 K C -1.123 175.503 176.600 0.044 0.000 1.044 260 K CA -0.391 55.857 56.287 -0.065 0.000 0.944 260 K CB 1.237 33.536 32.500 -0.335 0.000 1.012 260 K HN 0.256 nan 8.250 nan 0.000 0.472 261 V N 5.220 125.175 119.914 0.069 0.000 2.581 261 V HA 0.583 4.691 4.120 -0.020 0.000 0.303 261 V C 0.013 176.156 176.094 0.081 0.000 1.041 261 V CA -0.699 61.647 62.300 0.077 0.000 0.907 261 V CB 1.251 33.111 31.823 0.062 0.000 0.994 261 V HN 0.779 nan 8.190 nan 0.000 0.442 262 I N 1.056 121.661 120.570 0.057 0.000 3.149 262 I HA 0.724 4.882 4.170 -0.020 0.000 0.310 262 I C -0.321 175.775 176.117 -0.035 0.000 1.343 262 I CA -0.658 60.667 61.300 0.041 0.000 0.955 262 I CB 2.305 40.358 38.000 0.088 0.000 1.309 262 I HN 0.616 nan 8.210 nan 0.000 0.478 263 S N 1.076 116.767 115.700 -0.015 0.000 2.693 263 S HA 0.444 4.901 4.470 -0.020 0.000 0.276 263 S C 0.533 175.091 174.600 -0.069 0.000 1.192 263 S CA -0.391 57.803 58.200 -0.009 0.000 0.994 263 S CB 1.006 64.243 63.200 0.062 0.000 1.012 263 S HN 0.673 nan 8.310 nan 0.000 0.550 264 Y N 0.357 120.674 120.300 0.028 0.000 2.200 264 Y HA -0.061 4.476 4.550 -0.020 0.000 0.290 264 Y C 2.329 178.245 175.900 0.027 0.000 1.137 264 Y CA 1.703 59.818 58.100 0.026 0.000 1.163 264 Y CB -0.679 37.792 38.460 0.019 0.000 0.988 264 Y HN 0.756 nan 8.280 nan 0.000 0.518 265 D N 0.124 120.628 120.400 0.174 0.000 2.133 265 D HA -0.219 4.409 4.640 -0.020 0.000 0.192 265 D C 1.825 178.162 176.300 0.062 0.000 1.001 265 D CA 1.927 55.987 54.000 0.099 0.000 0.844 265 D CB -0.030 40.817 40.800 0.079 0.000 0.944 265 D HN 0.413 nan 8.370 nan 0.000 0.447 266 E N -0.824 119.401 120.200 0.042 0.000 2.152 266 E HA -0.110 4.228 4.350 -0.020 0.000 0.192 266 E C 1.977 178.573 176.600 -0.008 0.000 0.983 266 E CA 0.129 56.541 56.400 0.019 0.000 0.818 266 E CB -0.014 29.700 29.700 0.023 0.000 0.758 266 E HN 0.234 nan 8.360 nan 0.000 0.467 267 L N 1.211 122.426 121.223 -0.013 0.000 2.083 267 L HA -0.173 4.155 4.340 -0.020 0.000 0.209 267 L C 2.161 179.049 176.870 0.031 0.000 1.083 267 L CA 2.073 56.900 54.840 -0.022 0.000 0.752 267 L CB -0.544 41.498 42.059 -0.029 0.000 0.899 267 L HN 0.038 nan 8.230 nan 0.000 0.433 268 S N -1.038 114.696 115.700 0.057 0.000 2.474 268 S HA -0.083 4.375 4.470 -0.020 0.000 0.235 268 S C 1.448 176.060 174.600 0.020 0.000 0.997 268 S CA 0.889 59.123 58.200 0.057 0.000 0.949 268 S CB -0.887 62.352 63.200 0.065 0.000 0.766 268 S HN 0.596 nan 8.310 nan 0.000 0.517 269 N N 1.086 119.786 118.700 -0.000 0.000 2.434 269 N HA 0.247 4.975 4.740 -0.020 0.000 0.196 269 N C -0.442 175.036 175.510 -0.054 0.000 1.183 269 N CA 0.111 53.148 53.050 -0.021 0.000 0.849 269 N CB 0.052 38.529 38.487 -0.016 0.000 0.992 269 N HN 0.416 nan 8.380 nan 0.000 0.460 270 L N 0.460 121.641 121.223 -0.070 0.000 2.322 270 L HA 0.353 4.681 4.340 -0.020 0.000 0.281 270 L C -0.245 176.495 176.870 -0.218 0.000 1.014 270 L CA -0.545 54.209 54.840 -0.143 0.000 0.815 270 L CB 1.692 43.623 42.059 -0.213 0.000 1.247 270 L HN -0.230 nan 8.230 nan 0.000 0.421 271 K N 3.214 123.447 120.400 -0.278 0.000 2.235 271 K HA 0.779 5.087 4.320 -0.020 0.000 0.266 271 K C -0.524 175.766 176.600 -0.517 0.000 0.980 271 K CA -0.381 55.639 56.287 -0.446 0.000 0.849 271 K CB 1.405 33.741 32.500 -0.274 0.000 1.098 271 K HN 0.812 nan 8.250 nan 0.000 0.445 272 G N 1.765 109.976 108.800 -0.982 0.000 2.975 272 G HA2 0.179 4.127 3.960 -0.020 0.000 0.291 272 G HA3 0.179 4.127 3.960 -0.020 0.000 0.291 272 G C -0.546 174.197 174.900 -0.260 0.000 1.334 272 G CA -0.399 44.438 45.100 -0.438 0.000 0.843 272 G HN 0.613 nan 8.290 nan 0.000 0.548 273 D N -1.358 119.119 120.400 0.129 0.000 2.490 273 D HA 0.113 4.741 4.640 -0.020 0.000 0.244 273 D C 0.501 177.012 176.300 0.352 0.000 0.979 273 D CA 0.969 55.078 54.000 0.183 0.000 0.924 273 D CB 0.947 41.823 40.800 0.127 0.000 1.075 273 D HN 0.072 nan 8.370 nan 0.000 0.488 274 V N 2.262 122.401 119.914 0.374 0.000 2.409 274 V HA 0.375 4.483 4.120 -0.020 0.000 0.291 274 V C -0.218 175.948 176.094 0.121 0.000 1.020 274 V CA -0.744 61.700 62.300 0.239 0.000 0.848 274 V CB 2.550 34.469 31.823 0.160 0.000 0.990 274 V HN 0.023 nan 8.190 nan 0.000 0.430 275 I N 6.125 126.632 120.570 -0.106 0.000 2.378 275 I HA 0.603 4.761 4.170 -0.020 0.000 0.291 275 I C -1.063 175.082 176.117 0.047 0.000 0.992 275 I CA -0.591 60.523 61.300 -0.310 0.000 1.154 275 I CB 1.160 38.606 38.000 -0.922 0.000 1.315 275 I HN 0.566 nan 8.210 nan 0.000 0.448 276 I N 6.692 127.277 120.570 0.025 0.000 2.418 276 I HA 0.297 4.455 4.170 -0.020 0.000 0.287 276 I C -0.459 175.604 176.117 -0.090 0.000 1.008 276 I CA -0.625 60.711 61.300 0.061 0.000 1.104 276 I CB 1.679 39.719 38.000 0.067 0.000 1.264 276 I HN 0.504 nan 8.210 nan 0.000 0.438 277 N N 5.221 123.803 118.700 -0.197 0.000 2.406 277 N HA 0.210 4.938 4.740 -0.020 0.000 0.251 277 N C -0.246 175.150 175.510 -0.189 0.000 1.069 277 N CA -0.288 52.531 53.050 -0.386 0.000 0.947 277 N CB 0.709 38.734 38.487 -0.770 0.000 1.111 277 N HN 0.641 nan 8.380 nan 0.000 0.497 278 C N 2.102 121.310 119.300 -0.152 0.000 2.760 278 C HA 0.257 4.705 4.460 -0.020 0.000 0.293 278 C C 0.933 175.867 174.990 -0.093 0.000 1.383 278 C CA -0.517 58.437 59.018 -0.107 0.000 1.771 278 C CB -2.027 25.654 27.740 -0.099 0.000 2.353 278 C HN 0.788 nan 8.230 nan 0.000 0.578 279 T N -1.462 113.022 114.554 -0.116 0.000 2.927 279 T HA 0.389 4.727 4.350 -0.020 0.000 0.281 279 T C -1.548 173.095 174.700 -0.094 0.000 0.998 279 T CA -1.258 60.790 62.100 -0.086 0.000 1.019 279 T CB 1.401 70.220 68.868 -0.080 0.000 1.061 279 T HN 0.063 nan 8.240 nan 0.000 0.518 280 P HA 0.181 nan 4.420 nan 0.000 0.253 280 P C -0.015 177.232 177.300 -0.089 0.000 1.260 280 P CA -0.086 62.969 63.100 -0.076 0.000 0.800 280 P CB 0.123 31.787 31.700 -0.061 0.000 1.162 281 K N 0.497 120.835 120.400 -0.104 0.000 2.416 281 K HA 0.325 4.632 4.320 -0.020 0.000 0.283 281 K C 1.275 177.812 176.600 -0.105 0.000 1.037 281 K CA 0.947 57.170 56.287 -0.107 0.000 0.995 281 K CB -0.095 32.334 32.500 -0.118 0.000 0.938 281 K HN 0.144 nan 8.250 nan 0.000 0.475 282 G N 2.545 111.296 108.800 -0.082 0.000 2.238 282 G HA2 -0.229 3.719 3.960 -0.020 0.000 0.217 282 G HA3 -0.229 3.719 3.960 -0.020 0.000 0.217 282 G C -0.014 174.858 174.900 -0.047 0.000 0.996 282 G CA 0.127 45.189 45.100 -0.065 0.000 0.632 282 G HN 0.596 nan 8.290 nan 0.000 0.503 283 M N -0.447 119.122 119.600 -0.051 0.000 2.537 283 M HA 0.802 5.270 4.480 -0.020 0.000 0.324 283 M C 0.430 176.744 176.300 0.022 0.000 1.187 283 M CA -1.362 53.925 55.300 -0.022 0.000 0.993 283 M CB 1.509 34.075 32.600 -0.055 0.000 1.666 283 M HN 0.261 nan 8.290 nan 0.000 0.461 284 Y N 3.672 123.942 120.300 -0.049 0.000 2.903 284 Y HA 0.091 4.629 4.550 -0.020 0.000 0.338 284 Y C -1.654 174.225 175.900 -0.034 0.000 1.265 284 Y CA -0.292 57.787 58.100 -0.035 0.000 1.532 284 Y CB 0.419 38.864 38.460 -0.025 0.000 1.293 284 Y HN 0.574 nan 8.280 nan 0.000 0.609 285 P HA 0.064 nan 4.420 nan 0.000 0.255 285 P C -0.622 176.493 177.300 -0.309 0.000 1.301 285 P CA 0.674 63.258 63.100 -0.859 0.000 0.817 285 P CB 0.109 31.291 31.700 -0.863 0.000 1.259 286 K N 0.367 120.661 120.400 -0.177 0.000 2.811 286 K HA 0.139 4.447 4.320 -0.020 0.000 0.217 286 K C 1.221 177.784 176.600 -0.061 0.000 1.115 286 K CA -0.130 56.093 56.287 -0.107 0.000 1.179 286 K CB 0.131 32.570 32.500 -0.102 0.000 0.994 286 K HN 0.106 nan 8.250 nan 0.000 0.464 287 E N 0.098 120.282 120.200 -0.026 0.000 2.130 287 E HA -0.174 4.164 4.350 -0.020 0.000 0.196 287 E C 1.735 178.322 176.600 -0.022 0.000 0.998 287 E CA 1.206 57.604 56.400 -0.003 0.000 0.806 287 E CB 0.005 29.730 29.700 0.043 0.000 0.738 287 E HN 0.508 nan 8.360 nan 0.000 0.459 288 G N 1.390 110.176 108.800 -0.024 0.000 2.882 288 G HA2 -0.128 3.820 3.960 -0.020 0.000 0.206 288 G HA3 -0.128 3.820 3.960 -0.020 0.000 0.206 288 G C 0.175 175.056 174.900 -0.032 0.000 1.155 288 G CA 0.255 45.341 45.100 -0.024 0.000 0.800 288 G HN 0.354 nan 8.290 nan 0.000 0.524 289 E N -1.876 118.295 120.200 -0.047 0.000 2.429 289 E HA 0.636 4.974 4.350 -0.020 0.000 0.276 289 E C -1.603 174.962 176.600 -0.059 0.000 0.953 289 E CA -1.039 55.333 56.400 -0.046 0.000 0.787 289 E CB 1.474 31.145 29.700 -0.048 0.000 1.307 289 E HN -0.062 nan 8.360 nan 0.000 0.458 290 S N 0.621 116.301 115.700 -0.034 0.000 2.538 290 S HA 0.400 4.858 4.470 -0.020 0.000 0.288 290 S C -1.981 172.606 174.600 -0.022 0.000 1.108 290 S CA -1.655 56.539 58.200 -0.011 0.000 0.971 290 S CB 1.511 64.744 63.200 0.056 0.000 1.041 290 S HN 0.560 nan 8.310 nan 0.000 0.483 291 P HA -0.002 nan 4.420 nan 0.000 0.222 291 P C 0.481 177.755 177.300 -0.043 0.000 1.147 291 P CA 0.963 63.989 63.100 -0.123 0.000 0.790 291 P CB -0.193 31.432 31.700 -0.124 0.000 0.780 292 V N -4.475 115.513 119.914 0.124 0.000 3.160 292 V HA 0.551 4.659 4.120 -0.020 0.000 0.310 292 V C -0.777 175.483 176.094 0.278 0.000 1.181 292 V CA -1.262 61.162 62.300 0.206 0.000 1.047 292 V CB 1.851 33.845 31.823 0.285 0.000 1.068 292 V HN -0.315 nan 8.190 nan 0.000 0.441 293 D N 1.238 121.749 120.400 0.186 0.000 2.362 293 D HA 0.170 4.798 4.640 -0.020 0.000 0.242 293 D C 0.900 177.183 176.300 -0.028 0.000 1.132 293 D CA 0.061 54.113 54.000 0.086 0.000 0.907 293 D CB 1.709 42.518 40.800 0.016 0.000 1.195 293 D HN 0.838 nan 8.370 nan 0.000 0.429 294 K N 1.717 121.800 120.400 -0.528 0.000 2.063 294 K HA -0.233 4.075 4.320 -0.020 0.000 0.208 294 K C 1.703 178.181 176.600 -0.203 0.000 1.048 294 K CA 1.717 57.609 56.287 -0.659 0.000 0.928 294 K CB 0.037 31.857 32.500 -1.133 0.000 0.713 294 K HN 0.562 nan 8.250 nan 0.000 0.442 295 E N 0.227 120.334 120.200 -0.155 0.000 2.130 295 E HA -0.199 4.139 4.350 -0.020 0.000 0.196 295 E C 1.770 178.383 176.600 0.023 0.000 0.998 295 E CA 1.750 58.117 56.400 -0.056 0.000 0.806 295 E CB -0.363 29.311 29.700 -0.044 0.000 0.738 295 E HN 0.135 nan 8.360 nan 0.000 0.459 296 V N 1.212 121.170 119.914 0.073 0.000 2.270 296 V HA -0.231 3.877 4.120 -0.020 0.000 0.245 296 V C 2.551 178.816 176.094 0.284 0.000 1.043 296 V CA 1.551 63.961 62.300 0.183 0.000 1.014 296 V CB -0.299 31.652 31.823 0.213 0.000 0.645 296 V HN 0.247 nan 8.190 nan 0.000 0.447 297 V N 0.697 120.733 119.914 0.202 0.000 2.380 297 V HA -0.301 3.806 4.120 -0.020 0.000 0.251 297 V C 2.673 178.878 176.094 0.184 0.000 1.063 297 V CA 2.039 64.435 62.300 0.160 0.000 1.055 297 V CB -1.282 30.564 31.823 0.040 0.000 0.657 297 V HN 0.574 nan 8.190 nan 0.000 0.455 298 A N -0.400 122.481 122.820 0.102 0.000 2.125 298 A HA -0.181 4.127 4.320 -0.020 0.000 0.219 298 A C 2.029 179.652 177.584 0.065 0.000 1.156 298 A CA 1.395 53.467 52.037 0.059 0.000 0.671 298 A CB -0.411 18.591 19.000 0.004 0.000 0.794 298 A HN 0.611 nan 8.150 nan 0.000 0.459 299 K N -1.356 119.105 120.400 0.101 0.000 2.476 299 K HA 0.290 4.598 4.320 -0.020 0.000 0.196 299 K C -0.844 175.577 176.600 -0.299 0.000 1.025 299 K CA -0.038 56.190 56.287 -0.098 0.000 1.138 299 K CB 0.033 32.414 32.500 -0.199 0.000 0.860 299 K HN 0.471 nan 8.250 nan 0.000 0.515 300 F N -1.174 118.771 119.950 -0.008 0.000 2.639 300 F HA 0.124 4.639 4.527 -0.020 0.000 0.339 300 F C 1.461 177.256 175.800 -0.008 0.000 1.071 300 F CA -0.843 57.156 58.000 -0.000 0.000 0.994 300 F CB 1.679 40.687 39.000 0.013 0.000 1.341 300 F HN -0.170 nan 8.300 nan 0.000 0.498 301 S N -1.190 114.624 115.700 0.190 0.000 2.505 301 S HA 0.299 4.757 4.470 -0.020 0.000 0.216 301 S C -0.034 174.615 174.600 0.082 0.000 1.018 301 S CA -0.017 58.243 58.200 0.099 0.000 0.911 301 S CB 0.020 63.254 63.200 0.056 0.000 0.818 301 S HN 0.344 nan 8.310 nan 0.000 0.497 302 S N 1.011 116.773 115.700 0.103 0.000 2.538 302 S HA 0.812 5.270 4.470 -0.020 0.000 0.288 302 S C -0.891 173.715 174.600 0.011 0.000 1.108 302 S CA -0.581 57.643 58.200 0.039 0.000 0.971 302 S CB 1.781 65.002 63.200 0.036 0.000 1.041 302 S HN 0.659 nan 8.310 nan 0.000 0.483 303 A N 2.503 125.279 122.820 -0.074 0.000 2.304 303 A HA 0.776 5.084 4.320 -0.020 0.000 0.314 303 A C -0.783 176.775 177.584 -0.044 0.000 1.187 303 A CA -0.636 51.310 52.037 -0.151 0.000 0.810 303 A CB 0.603 19.306 19.000 -0.496 0.000 1.183 303 A HN 0.629 nan 8.150 nan 0.000 0.487 304 V N 2.781 122.769 119.914 0.123 0.000 2.448 304 V HA 0.395 4.503 4.120 -0.020 0.000 0.295 304 V C -0.749 175.513 176.094 0.281 0.000 1.025 304 V CA -0.637 61.732 62.300 0.116 0.000 0.859 304 V CB 1.786 33.657 31.823 0.081 0.000 0.988 304 V HN 0.902 nan 8.190 nan 0.000 0.431 305 D N 2.991 123.524 120.400 0.222 0.000 2.308 305 D HA 0.394 5.022 4.640 -0.020 0.000 0.242 305 D C 0.493 176.850 176.300 0.096 0.000 1.059 305 D CA -0.446 53.662 54.000 0.179 0.000 0.830 305 D CB 2.242 43.182 40.800 0.235 0.000 1.161 305 D HN 0.296 nan 8.370 nan 0.000 0.494 306 L N 3.555 124.817 121.223 0.064 0.000 2.362 306 L HA 0.102 4.430 4.340 -0.020 0.000 0.219 306 L C 1.035 177.967 176.870 0.104 0.000 1.134 306 L CA 0.669 55.567 54.840 0.097 0.000 0.807 306 L CB -0.282 41.817 42.059 0.068 0.000 0.927 306 L HN 0.477 nan 8.230 nan 0.000 0.447 307 I N -0.727 119.856 120.570 0.022 0.000 2.588 307 I HA -0.116 4.042 4.170 -0.020 0.000 0.283 307 I C 0.752 176.864 176.117 -0.008 0.000 1.119 307 I CA 0.209 61.462 61.300 -0.078 0.000 1.419 307 I CB 0.576 38.517 38.000 -0.097 0.000 1.394 307 I HN 0.176 nan 8.210 nan 0.000 0.562 308 Y N 3.139 123.460 120.300 0.034 0.000 2.527 308 Y HA 0.437 4.975 4.550 -0.020 0.000 0.247 308 Y C -0.008 175.894 175.900 0.003 0.000 1.138 308 Y CA -0.970 57.142 58.100 0.019 0.000 1.228 308 Y CB 0.023 38.493 38.460 0.017 0.000 1.252 308 Y HN 0.494 nan 8.280 nan 0.000 0.531 309 N N 2.851 121.368 118.700 -0.304 0.000 2.480 309 N HA 0.374 5.102 4.740 -0.020 0.000 0.289 309 N C -3.226 172.232 175.510 -0.087 0.000 1.073 309 N CA -2.298 50.693 53.050 -0.098 0.000 0.885 309 N CB 2.243 40.715 38.487 -0.024 0.000 1.421 309 N HN -0.104 nan 8.380 nan 0.000 0.503 310 P HA 0.024 nan 4.420 nan 0.000 0.274 310 P C 0.969 178.272 177.300 0.006 0.000 1.260 310 P CA -0.362 62.734 63.100 -0.006 0.000 0.793 310 P CB 0.786 32.485 31.700 -0.003 0.000 1.048 311 V N -3.257 116.665 119.914 0.015 0.000 3.129 311 V HA 0.081 4.189 4.120 -0.020 0.000 0.259 311 V C 0.939 177.051 176.094 0.029 0.000 1.116 311 V CA 1.083 63.403 62.300 0.033 0.000 1.127 311 V CB -1.100 30.732 31.823 0.015 0.000 0.742 311 V HN 0.603 nan 8.190 nan 0.000 0.474 312 E N 2.205 122.413 120.200 0.013 0.000 2.331 312 E HA 0.348 4.686 4.350 -0.020 0.000 0.243 312 E C 0.040 176.636 176.600 -0.006 0.000 0.925 312 E CA -0.304 56.099 56.400 0.005 0.000 0.760 312 E CB 1.098 30.797 29.700 -0.001 0.000 1.254 312 E HN 0.607 nan 8.360 nan 0.000 0.419 313 T N 0.983 115.542 114.554 0.007 0.000 2.748 313 T HA 0.004 4.342 4.350 -0.020 0.000 0.304 313 T C 1.339 176.004 174.700 -0.057 0.000 1.041 313 T CA -0.730 61.366 62.100 -0.007 0.000 1.033 313 T CB 0.729 69.617 68.868 0.032 0.000 0.995 313 T HN 0.429 nan 8.240 nan 0.000 0.536 314 L N 0.761 121.914 121.223 -0.117 0.000 2.021 314 L HA -0.041 4.287 4.340 -0.020 0.000 0.215 314 L C 2.161 178.769 176.870 -0.437 0.000 1.074 314 L CA 1.823 56.481 54.840 -0.303 0.000 0.760 314 L CB -1.471 40.396 42.059 -0.320 0.000 0.889 314 L HN 0.814 nan 8.230 nan 0.000 0.433 315 F N -0.451 119.285 119.950 -0.357 0.000 2.091 315 F HA -0.260 4.255 4.527 -0.020 0.000 0.299 315 F C 2.050 177.789 175.800 -0.101 0.000 1.103 315 F CA 1.962 59.842 58.000 -0.200 0.000 1.228 315 F CB -0.321 38.624 39.000 -0.091 0.000 0.984 315 F HN 0.078 nan 8.300 nan 0.000 0.477 316 L N 0.242 121.415 121.223 -0.082 0.000 2.217 316 L HA -0.148 4.180 4.340 -0.020 0.000 0.211 316 L C 2.523 179.321 176.870 -0.120 0.000 1.107 316 L CA 1.261 55.998 54.840 -0.171 0.000 0.783 316 L CB -0.746 41.281 42.059 -0.053 0.000 0.919 316 L HN 0.186 nan 8.230 nan 0.000 0.442 317 K N -0.160 120.177 120.400 -0.105 0.000 2.057 317 K HA -0.203 4.105 4.320 -0.020 0.000 0.206 317 K C 2.256 178.890 176.600 0.057 0.000 1.050 317 K CA 1.333 57.592 56.287 -0.046 0.000 0.935 317 K CB -0.086 32.372 32.500 -0.069 0.000 0.715 317 K HN 0.083 nan 8.250 nan 0.000 0.439 318 Y N 0.848 121.112 120.300 -0.061 0.000 2.128 318 Y HA -0.167 4.371 4.550 -0.020 0.000 0.284 318 Y C 2.534 178.371 175.900 -0.104 0.000 1.154 318 Y CA 0.775 58.836 58.100 -0.065 0.000 1.149 318 Y CB -1.168 37.260 38.460 -0.053 0.000 0.976 318 Y HN 0.203 nan 8.280 nan 0.000 0.505 319 A N 0.154 122.959 122.820 -0.025 0.000 1.858 319 A HA -0.241 4.066 4.320 -0.020 0.000 0.216 319 A C 2.458 180.016 177.584 -0.043 0.000 1.190 319 A CA 1.956 53.932 52.037 -0.101 0.000 0.617 319 A CB -0.865 17.973 19.000 -0.270 0.000 0.827 319 A HN 0.401 nan 8.150 nan 0.000 0.443 320 R N 0.101 120.579 120.500 -0.036 0.000 2.097 320 R HA -0.229 4.099 4.340 -0.020 0.000 0.236 320 R C 2.008 178.313 176.300 0.009 0.000 1.135 320 R CA 2.198 58.292 56.100 -0.010 0.000 0.934 320 R CB -0.446 29.852 30.300 -0.003 0.000 0.846 320 R HN 0.688 nan 8.270 nan 0.000 0.431 321 E N -0.291 119.926 120.200 0.029 0.000 2.209 321 E HA -0.110 4.228 4.350 -0.020 0.000 0.196 321 E C 1.298 177.907 176.600 0.016 0.000 0.993 321 E CA 1.330 57.749 56.400 0.031 0.000 0.819 321 E CB 0.095 29.830 29.700 0.058 0.000 0.745 321 E HN 0.280 nan 8.360 nan 0.000 0.477 322 S N -0.520 115.187 115.700 0.011 0.000 2.614 322 S HA 0.228 4.686 4.470 -0.020 0.000 0.230 322 S C 1.064 175.665 174.600 0.001 0.000 0.952 322 S CA 0.322 58.522 58.200 0.001 0.000 0.949 322 S CB 0.904 64.104 63.200 -0.001 0.000 0.786 322 S HN 0.483 nan 8.310 nan 0.000 0.478 323 G N 1.191 109.992 108.800 0.001 0.000 2.153 323 G HA2 -0.244 3.704 3.960 -0.020 0.000 0.252 323 G HA3 -0.244 3.704 3.960 -0.020 0.000 0.252 323 G C 0.032 174.933 174.900 0.001 0.000 0.994 323 G CA 0.139 45.239 45.100 0.001 0.000 0.698 323 G HN 0.445 nan 8.290 nan 0.000 0.521 324 V N 0.740 120.651 119.914 -0.005 0.000 2.439 324 V HA 0.399 4.507 4.120 -0.020 0.000 0.282 324 V C 1.039 177.118 176.094 -0.024 0.000 1.039 324 V CA -0.862 61.434 62.300 -0.007 0.000 0.913 324 V CB 1.787 33.601 31.823 -0.015 0.000 0.983 324 V HN 0.411 nan 8.190 nan 0.000 0.460 325 K N 3.318 123.711 120.400 -0.011 0.000 2.472 325 K HA 0.334 4.642 4.320 -0.020 0.000 0.280 325 K C -0.128 176.439 176.600 -0.055 0.000 1.028 325 K CA 0.104 56.383 56.287 -0.013 0.000 1.045 325 K CB 0.333 32.837 32.500 0.007 0.000 0.902 325 K HN 0.883 nan 8.250 nan 0.000 0.478 326 A N 4.052 126.835 122.820 -0.061 0.000 2.343 326 A HA 0.564 4.872 4.320 -0.020 0.000 0.316 326 A C -1.274 176.226 177.584 -0.140 0.000 1.104 326 A CA -0.752 51.219 52.037 -0.109 0.000 0.768 326 A CB 1.588 20.528 19.000 -0.099 0.000 1.213 326 A HN 0.449 nan 8.150 nan 0.000 0.456 327 V N 3.755 123.553 119.914 -0.193 0.000 2.569 327 V HA 0.336 4.444 4.120 -0.020 0.000 0.301 327 V C -0.547 175.405 176.094 -0.237 0.000 1.044 327 V CA -0.893 61.172 62.300 -0.393 0.000 0.874 327 V CB 1.733 33.236 31.823 -0.532 0.000 1.002 327 V HN 1.096 nan 8.190 nan 0.000 0.424 328 N N 3.175 121.760 118.700 -0.191 0.000 2.447 328 N HA 0.432 5.160 4.740 -0.020 0.000 0.271 328 N C 1.029 176.554 175.510 0.026 0.000 1.226 328 N CA -0.126 52.916 53.050 -0.014 0.000 0.980 328 N CB 1.287 39.810 38.487 0.060 0.000 1.206 328 N HN 0.556 nan 8.380 nan 0.000 0.558 329 G N -0.930 107.957 108.800 0.144 0.000 3.026 329 G HA2 -0.028 3.920 3.960 -0.020 0.000 0.208 329 G HA3 -0.028 3.920 3.960 -0.020 0.000 0.208 329 G C 0.921 175.941 174.900 0.199 0.000 1.169 329 G CA -0.102 45.108 45.100 0.184 0.000 0.788 329 G HN 0.460 nan 8.290 nan 0.000 0.533 330 L N -0.065 121.294 121.223 0.226 0.000 2.017 330 L HA -0.011 4.316 4.340 -0.020 0.000 0.208 330 L C 2.352 179.362 176.870 0.234 0.000 1.073 330 L CA 1.629 56.550 54.840 0.136 0.000 0.745 330 L CB -0.759 41.394 42.059 0.158 0.000 0.894 330 L HN 0.345 nan 8.230 nan 0.000 0.432 331 Y N -0.653 119.834 120.300 0.311 0.000 2.256 331 Y HA -0.307 4.231 4.550 -0.020 0.000 0.288 331 Y C 2.652 178.570 175.900 0.030 0.000 1.155 331 Y CA 2.271 60.466 58.100 0.157 0.000 1.203 331 Y CB -0.100 38.397 38.460 0.062 0.000 0.980 331 Y HN 0.347 nan 8.280 nan 0.000 0.530 332 M N -1.036 118.642 119.600 0.130 0.000 2.132 332 M HA -0.144 4.324 4.480 -0.020 0.000 0.263 332 M C 2.080 178.355 176.300 -0.041 0.000 1.065 332 M CA 1.787 57.117 55.300 0.049 0.000 1.122 332 M CB -0.253 32.402 32.600 0.092 0.000 1.365 332 M HN 0.410 nan 8.290 nan 0.000 0.411 333 L N 0.376 121.556 121.223 -0.072 0.000 2.046 333 L HA -0.105 4.223 4.340 -0.020 0.000 0.208 333 L C 2.028 178.765 176.870 -0.221 0.000 1.077 333 L CA 1.467 56.213 54.840 -0.157 0.000 0.747 333 L CB -0.524 41.324 42.059 -0.351 0.000 0.896 333 L HN 0.195 nan 8.230 nan 0.000 0.432 334 V N -0.778 118.981 119.914 -0.259 0.000 2.358 334 V HA -0.236 3.872 4.120 -0.020 0.000 0.246 334 V C 2.541 178.418 176.094 -0.361 0.000 1.047 334 V CA 1.844 63.947 62.300 -0.328 0.000 1.035 334 V CB -0.809 30.825 31.823 -0.315 0.000 0.658 334 V HN 0.522 nan 8.190 nan 0.000 0.452 335 S N -0.437 115.040 115.700 -0.371 0.000 2.382 335 S HA -0.263 4.195 4.470 -0.020 0.000 0.228 335 S C 1.991 176.472 174.600 -0.198 0.000 1.027 335 S CA 1.520 59.549 58.200 -0.285 0.000 0.991 335 S CB -0.370 62.711 63.200 -0.200 0.000 0.823 335 S HN 0.637 nan 8.310 nan 0.000 0.469 336 Q N 1.509 121.216 119.800 -0.155 0.000 2.119 336 Q HA -0.050 4.278 4.340 -0.020 0.000 0.201 336 Q C 2.206 178.102 176.000 -0.174 0.000 0.972 336 Q CA 1.556 57.293 55.803 -0.110 0.000 0.847 336 Q CB -0.409 28.306 28.738 -0.038 0.000 0.903 336 Q HN 0.516 nan 8.270 nan 0.000 0.433 337 A N 0.951 123.619 122.820 -0.254 0.000 1.877 337 A HA -0.053 4.255 4.320 -0.020 0.000 0.216 337 A C 2.358 179.647 177.584 -0.492 0.000 1.186 337 A CA 2.013 53.790 52.037 -0.433 0.000 0.620 337 A CB -0.942 17.610 19.000 -0.748 0.000 0.822 337 A HN 0.508 nan 8.150 nan 0.000 0.443 338 A N -0.140 122.430 122.820 -0.417 0.000 1.877 338 A HA 0.165 4.473 4.320 -0.020 0.000 0.216 338 A C 2.521 179.929 177.584 -0.294 0.000 1.186 338 A CA 2.140 53.969 52.037 -0.346 0.000 0.620 338 A CB -1.091 17.738 19.000 -0.286 0.000 0.822 338 A HN 1.099 nan 8.150 nan 0.000 0.443 339 A N -0.439 122.228 122.820 -0.255 0.000 1.940 339 A HA -0.105 4.203 4.320 -0.020 0.000 0.219 339 A C 2.435 179.801 177.584 -0.363 0.000 1.176 339 A CA 2.161 54.059 52.037 -0.232 0.000 0.631 339 A CB -0.914 17.997 19.000 -0.148 0.000 0.814 339 A HN 0.462 nan 8.150 nan 0.000 0.446 340 S N -0.178 115.240 115.700 -0.470 0.000 2.359 340 S HA -0.157 4.301 4.470 -0.020 0.000 0.224 340 S C 1.894 175.803 174.600 -1.152 0.000 1.035 340 S CA 1.417 59.071 58.200 -0.911 0.000 1.018 340 S CB -0.316 62.327 63.200 -0.928 0.000 0.876 340 S HN 0.615 nan 8.310 nan 0.000 0.448 341 E N 1.165 120.992 120.200 -0.622 0.000 2.110 341 E HA -0.130 4.208 4.350 -0.020 0.000 0.193 341 E C 2.030 178.562 176.600 -0.113 0.000 0.988 341 E CA 0.836 57.111 56.400 -0.208 0.000 0.804 341 E CB -0.251 29.374 29.700 -0.126 0.000 0.745 341 E HN 0.635 nan 8.360 nan 0.000 0.458 342 E N 0.473 120.554 120.200 -0.197 0.000 2.047 342 E HA -0.102 4.236 4.350 -0.020 0.000 0.191 342 E C 2.299 178.812 176.600 -0.144 0.000 0.987 342 E CA 0.610 56.934 56.400 -0.128 0.000 0.799 342 E CB -0.107 29.508 29.700 -0.143 0.000 0.752 342 E HN 0.222 nan 8.360 nan 0.000 0.449 343 I N 0.210 120.601 120.570 -0.300 0.000 2.226 343 I HA -0.258 3.900 4.170 -0.020 0.000 0.245 343 I C 2.095 178.155 176.117 -0.095 0.000 1.100 343 I CA 0.933 62.020 61.300 -0.355 0.000 1.374 343 I CB -0.240 37.333 38.000 -0.712 0.000 1.057 343 I HN 0.260 nan 8.210 nan 0.000 0.413 344 W N 0.704 122.025 121.300 0.035 0.000 2.476 344 W HA -0.020 4.630 4.660 -0.017 0.000 0.281 344 W C 2.007 178.627 176.519 0.168 0.000 1.230 344 W CA 0.582 58.024 57.345 0.162 0.000 1.287 344 W CB -1.024 28.651 29.460 0.359 0.000 1.108 344 W HN 0.213 nan 8.180 nan 0.000 0.567 345 N N 0.125 119.024 118.700 0.332 0.000 2.236 345 N HA -0.056 4.672 4.740 -0.020 0.000 0.196 345 N C -0.514 175.084 175.510 0.147 0.000 1.114 345 N CA 0.477 53.681 53.050 0.257 0.000 0.859 345 N CB -0.079 38.562 38.487 0.256 0.000 0.982 345 N HN -0.068 nan 8.380 nan 0.000 0.493 346 D N 1.454 121.915 120.400 0.102 0.000 2.802 346 D HA -0.176 4.452 4.640 -0.020 0.000 0.229 346 D C 0.085 176.414 176.300 0.047 0.000 1.203 346 D CA 0.820 54.855 54.000 0.057 0.000 0.712 346 D CB -1.068 39.775 40.800 0.073 0.000 0.973 346 D HN 0.532 nan 8.370 nan 0.000 0.407 347 I N -4.108 116.478 120.570 0.027 0.000 3.343 347 I HA 0.664 4.822 4.170 -0.020 0.000 0.315 347 I C -0.417 175.696 176.117 -0.007 0.000 1.153 347 I CA -0.976 60.336 61.300 0.020 0.000 0.952 347 I CB 2.358 40.379 38.000 0.034 0.000 1.287 347 I HN -0.162 nan 8.210 nan 0.000 0.472 348 S N 1.588 117.283 115.700 -0.009 0.000 2.500 348 S HA 0.713 5.171 4.470 -0.020 0.000 0.301 348 S C -0.694 173.889 174.600 -0.029 0.000 1.092 348 S CA -0.494 57.693 58.200 -0.022 0.000 1.030 348 S CB 1.253 64.446 63.200 -0.013 0.000 1.031 348 S HN 0.422 nan 8.310 nan 0.000 0.483 349 I N 2.541 123.082 120.570 -0.048 0.000 2.406 349 I HA 0.306 4.464 4.170 -0.020 0.000 0.290 349 I C -0.443 175.640 176.117 -0.056 0.000 0.999 349 I CA -0.723 60.542 61.300 -0.059 0.000 1.124 349 I CB 1.775 39.719 38.000 -0.093 0.000 1.289 349 I HN 0.452 nan 8.210 nan 0.000 0.441 350 D N 4.165 124.537 120.400 -0.047 0.000 2.339 350 D HA 0.003 4.631 4.640 -0.020 0.000 0.245 350 D C 1.046 177.317 176.300 -0.048 0.000 1.115 350 D CA 0.187 54.163 54.000 -0.040 0.000 0.917 350 D CB 1.239 42.020 40.800 -0.031 0.000 1.192 350 D HN 0.558 nan 8.370 nan 0.000 0.428 351 E N 2.011 122.190 120.200 -0.036 0.000 2.153 351 E HA -0.178 4.160 4.350 -0.020 0.000 0.194 351 E C 1.793 178.377 176.600 -0.026 0.000 0.988 351 E CA 0.673 57.058 56.400 -0.025 0.000 0.811 351 E CB 0.103 29.796 29.700 -0.011 0.000 0.746 351 E HN 0.421 nan 8.360 nan 0.000 0.466 352 I N 1.592 122.144 120.570 -0.030 0.000 2.194 352 I HA -0.330 3.828 4.170 -0.020 0.000 0.246 352 I C 2.350 178.445 176.117 -0.036 0.000 1.093 352 I CA 1.068 62.352 61.300 -0.027 0.000 1.355 352 I CB -1.417 36.567 38.000 -0.027 0.000 1.046 352 I HN 0.217 nan 8.210 nan 0.000 0.413 353 I N 0.411 120.948 120.570 -0.055 0.000 2.163 353 I HA -0.188 3.970 4.170 -0.020 0.000 0.240 353 I C 2.780 178.836 176.117 -0.103 0.000 1.081 353 I CA 1.086 62.340 61.300 -0.078 0.000 1.353 353 I CB -1.124 36.820 38.000 -0.094 0.000 1.054 353 I HN 0.065 nan 8.210 nan 0.000 0.407 354 V N 1.450 121.288 119.914 -0.127 0.000 2.278 354 V HA -0.333 3.775 4.120 -0.020 0.000 0.251 354 V C 2.266 178.290 176.094 -0.116 0.000 1.062 354 V CA 2.203 64.389 62.300 -0.190 0.000 1.038 354 V CB -0.732 30.942 31.823 -0.248 0.000 0.646 354 V HN 0.369 nan 8.190 nan 0.000 0.447 355 D N -0.679 119.711 120.400 -0.017 0.000 2.144 355 D HA -0.158 4.469 4.640 -0.020 0.000 0.199 355 D C 2.241 178.599 176.300 0.097 0.000 0.984 355 D CA 1.241 55.289 54.000 0.079 0.000 0.834 355 D CB -0.139 40.689 40.800 0.046 0.000 0.955 355 D HN 0.571 nan 8.370 nan 0.000 0.465 356 E N -0.015 120.196 120.200 0.019 0.000 2.077 356 E HA -0.097 4.241 4.350 -0.020 0.000 0.193 356 E C 2.256 178.842 176.600 -0.024 0.000 0.989 356 E CA 0.539 56.940 56.400 0.001 0.000 0.800 356 E CB 0.040 29.721 29.700 -0.032 0.000 0.746 356 E HN 0.285 nan 8.360 nan 0.000 0.452 357 I N 0.207 120.733 120.570 -0.073 0.000 2.439 357 I HA -0.186 3.972 4.170 -0.020 0.000 0.251 357 I C 2.105 178.158 176.117 -0.107 0.000 1.139 357 I CA 0.369 61.579 61.300 -0.149 0.000 1.438 357 I CB -0.137 37.721 38.000 -0.236 0.000 1.085 357 I HN 0.118 nan 8.210 nan 0.000 0.427 358 F N 2.341 122.191 119.950 -0.165 0.000 2.095 358 F HA -0.262 4.253 4.527 -0.020 0.000 0.298 358 F C 2.376 178.146 175.800 -0.049 0.000 1.104 358 F CA 1.892 59.825 58.000 -0.111 0.000 1.232 358 F CB -0.218 38.764 39.000 -0.029 0.000 0.987 358 F HN 0.067 nan 8.300 nan 0.000 0.475 359 E N -0.108 120.085 120.200 -0.011 0.000 2.106 359 E HA -0.152 4.186 4.350 -0.020 0.000 0.192 359 E C 2.370 178.880 176.600 -0.150 0.000 0.984 359 E CA 1.447 57.788 56.400 -0.098 0.000 0.806 359 E CB -0.489 29.247 29.700 0.059 0.000 0.750 359 E HN 0.352 nan 8.360 nan 0.000 0.458 360 V N 1.971 121.821 119.914 -0.106 0.000 2.287 360 V HA -0.254 3.854 4.120 -0.020 0.000 0.248 360 V C 2.335 178.380 176.094 -0.083 0.000 1.053 360 V CA 1.352 63.612 62.300 -0.067 0.000 1.027 360 V CB -0.410 31.381 31.823 -0.053 0.000 0.646 360 V HN 0.302 nan 8.190 nan 0.000 0.447 361 L N -0.194 120.928 121.223 -0.168 0.000 2.156 361 L HA -0.128 4.200 4.340 -0.020 0.000 0.208 361 L C 2.513 179.235 176.870 -0.247 0.000 1.095 361 L CA 1.928 56.662 54.840 -0.176 0.000 0.770 361 L CB -1.151 40.763 42.059 -0.241 0.000 0.914 361 L HN 0.551 nan 8.230 nan 0.000 0.439 362 E N -0.162 119.818 120.200 -0.368 0.000 2.085 362 E HA -0.230 4.108 4.350 -0.020 0.000 0.194 362 E C 1.813 178.303 176.600 -0.183 0.000 0.994 362 E CA 1.189 57.376 56.400 -0.355 0.000 0.801 362 E CB 0.324 29.715 29.700 -0.517 0.000 0.743 362 E HN 0.361 nan 8.360 nan 0.000 0.453 363 E N 0.669 120.788 120.200 -0.135 0.000 2.072 363 E HA -0.160 4.178 4.350 -0.020 0.000 0.190 363 E C 1.916 178.485 176.600 -0.051 0.000 0.982 363 E CA 0.747 57.105 56.400 -0.070 0.000 0.803 363 E CB -0.236 29.439 29.700 -0.041 0.000 0.755 363 E HN 0.272 nan 8.360 nan 0.000 0.453 364 K N 1.029 121.402 120.400 -0.045 0.000 2.002 364 K HA -0.131 4.177 4.320 -0.020 0.000 0.209 364 K C 2.297 178.872 176.600 -0.041 0.000 1.048 364 K CA 1.105 57.381 56.287 -0.018 0.000 0.930 364 K CB -0.256 32.261 32.500 0.029 0.000 0.714 364 K HN -0.017 nan 8.250 nan 0.000 0.438 365 I N 1.670 122.172 120.570 -0.114 0.000 2.113 365 I HA -0.370 3.788 4.170 -0.020 0.000 0.242 365 I C 2.373 178.464 176.117 -0.043 0.000 1.064 365 I CA 1.757 62.989 61.300 -0.113 0.000 1.320 365 I CB -0.196 37.708 38.000 -0.159 0.000 1.028 365 I HN 0.229 nan 8.210 nan 0.000 0.406 366 K N 0.162 120.535 120.400 -0.046 0.000 2.063 366 K HA -0.165 4.143 4.320 -0.020 0.000 0.208 366 K C 2.258 178.848 176.600 -0.017 0.000 1.048 366 K CA 1.828 58.099 56.287 -0.026 0.000 0.928 366 K CB -0.336 32.148 32.500 -0.027 0.000 0.713 366 K HN 0.236 nan 8.250 nan 0.000 0.442 367 S N 1.164 116.854 115.700 -0.016 0.000 2.374 367 S HA -0.152 4.306 4.470 -0.020 0.000 0.227 367 S C 0.813 175.407 174.600 -0.009 0.000 1.037 367 S CA 1.131 59.324 58.200 -0.011 0.000 1.024 367 S CB -0.205 62.989 63.200 -0.010 0.000 0.861 367 S HN 0.355 nan 8.310 nan 0.000 0.456 368 E N 0.000 120.199 120.200 -0.002 0.000 2.725 368 E HA 0.000 4.338 4.350 -0.020 0.000 0.291 368 E CA 0.000 56.399 56.400 -0.002 0.000 0.976 368 E CB 0.000 29.718 29.700 0.030 0.000 0.812 368 E HN 0.000 nan 8.360 nan 0.000 0.440