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 2h2w_1_A DATA FIRST_RESID 2 DATA SEQUENCE PINVPSGLPA VKVLAKEGIF VMTEKXXXXX XIRPLEILIL NLMPDKIKTE DATA SEQUENCE IQLLRLLGNT PLQVNVTLLY TETHKPKHTP IEHILKFYTT FSAVKDRKFD DATA SEQUENCE GFIITGAPVE LLPFEEVDYW EELTEIMEWS RHNVYSTMFI CWAAQAGLYY DATA SEQUENCE FYGIPKYELP QKLSGVYKHR VAKDSVLFRG HDDFFWAPHS RYTEVKKEDI DATA SEQUENCE DKVPELEILA ESDEAGVYVV ANKSERQIFV TGHPEYDRYT LRDEYYRDIG DATA SEQUENCE RNLKVPIPAN YFPNDDPTKT PILTWWSHAH LFFSNWLNYC IYQKT 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.306 177.300 0.010 0.000 1.155 2 P CA 0.000 63.107 63.100 0.012 0.000 0.800 2 P CB 0.000 31.703 31.700 0.006 0.000 0.726 3 I N 2.019 122.600 120.570 0.019 0.000 2.365 3 I HA 0.441 4.607 4.170 -0.005 0.000 0.291 3 I C -0.582 175.551 176.117 0.027 0.000 1.004 3 I CA -0.392 60.919 61.300 0.019 0.000 1.311 3 I CB 0.985 38.994 38.000 0.015 0.000 1.401 3 I HN 0.078 nan 8.210 nan 0.000 0.491 4 N N 6.030 124.747 118.700 0.027 0.000 2.362 4 N HA 0.650 5.387 4.740 -0.005 0.000 0.298 4 N C -1.630 173.898 175.510 0.030 0.000 1.048 4 N CA -0.369 52.698 53.050 0.029 0.000 0.858 4 N CB 1.955 40.458 38.487 0.026 0.000 1.218 4 N HN 0.435 nan 8.380 nan 0.000 0.488 5 V N 3.340 123.271 119.914 0.028 0.000 3.216 5 V HA 0.612 4.729 4.120 -0.005 0.000 0.302 5 V C -2.454 173.661 176.094 0.034 0.000 1.286 5 V CA -2.043 60.268 62.300 0.020 0.000 1.048 5 V CB 2.344 34.167 31.823 -0.000 0.000 1.081 5 V HN 0.653 nan 8.190 nan 0.000 0.442 6 P HA 0.113 nan 4.420 nan 0.000 0.266 6 P C 0.660 178.049 177.300 0.149 0.000 1.193 6 P CA 0.611 63.783 63.100 0.120 0.000 0.770 6 P CB 0.641 32.484 31.700 0.237 0.000 0.836 7 S N 2.502 118.294 115.700 0.154 0.000 2.359 7 S HA -0.143 4.324 4.470 -0.005 0.000 0.223 7 S C 1.803 176.505 174.600 0.170 0.000 1.039 7 S CA 2.003 60.280 58.200 0.128 0.000 1.042 7 S CB -1.094 62.160 63.200 0.091 0.000 0.915 7 S HN 0.695 nan 8.310 nan 0.000 0.439 8 G N 0.493 109.486 108.800 0.323 0.000 3.314 8 G HA2 0.319 4.276 3.960 -0.005 0.000 0.238 8 G HA3 0.319 4.276 3.960 -0.005 0.000 0.238 8 G C -0.018 175.019 174.900 0.229 0.000 1.184 8 G CA -0.402 44.894 45.100 0.327 0.000 0.806 8 G HN 0.419 nan 8.290 nan 0.000 0.536 9 L N 1.144 122.340 121.223 -0.045 0.000 2.513 9 L HA 0.263 4.599 4.340 -0.005 0.000 0.272 9 L C -0.947 175.831 176.870 -0.153 0.000 1.187 9 L CA -1.475 53.101 54.840 -0.439 0.000 0.895 9 L CB 1.423 43.251 42.059 -0.386 0.000 1.147 9 L HN -0.078 nan 8.230 nan 0.000 0.483 10 P HA -0.200 nan 4.420 nan 0.000 0.217 10 P C 1.222 178.510 177.300 -0.021 0.000 1.148 10 P CA 1.738 64.823 63.100 -0.024 0.000 0.828 10 P CB 0.093 31.785 31.700 -0.014 0.000 0.783 11 A N -0.649 122.146 122.820 -0.043 0.000 1.978 11 A HA -0.181 4.136 4.320 -0.005 0.000 0.220 11 A C 2.308 179.888 177.584 -0.006 0.000 1.170 11 A CA 1.735 53.759 52.037 -0.021 0.000 0.636 11 A CB -1.700 17.282 19.000 -0.030 0.000 0.810 11 A HN 0.043 nan 8.150 nan 0.000 0.448 12 V N 0.167 120.078 119.914 -0.004 0.000 2.231 12 V HA -0.312 3.805 4.120 -0.005 0.000 0.248 12 V C 3.194 179.311 176.094 0.039 0.000 1.054 12 V CA 3.053 65.367 62.300 0.024 0.000 1.015 12 V CB -1.236 30.608 31.823 0.034 0.000 0.638 12 V HN 0.743 nan 8.190 nan 0.000 0.444 13 K N -0.700 119.723 120.400 0.038 0.000 2.097 13 K HA -0.118 4.199 4.320 -0.005 0.000 0.205 13 K C 2.138 178.758 176.600 0.033 0.000 1.050 13 K CA 1.742 58.055 56.287 0.045 0.000 0.938 13 K CB -1.137 31.389 32.500 0.043 0.000 0.718 13 K HN 0.362 nan 8.250 nan 0.000 0.442 14 V N 1.301 121.228 119.914 0.022 0.000 2.261 14 V HA -0.215 3.901 4.120 -0.005 0.000 0.246 14 V C 2.559 178.659 176.094 0.010 0.000 1.047 14 V CA 1.853 64.164 62.300 0.019 0.000 1.015 14 V CB -0.429 31.405 31.823 0.019 0.000 0.642 14 V HN 0.514 nan 8.190 nan 0.000 0.446 15 L N 0.137 121.360 121.223 -0.000 0.000 2.093 15 L HA -0.090 4.246 4.340 -0.005 0.000 0.208 15 L C 2.750 179.572 176.870 -0.081 0.000 1.085 15 L CA 1.238 56.060 54.840 -0.030 0.000 0.755 15 L CB -0.877 41.163 42.059 -0.032 0.000 0.904 15 L HN 0.357 nan 8.230 nan 0.000 0.435 16 A N 0.461 123.259 122.820 -0.037 0.000 1.997 16 A HA -0.270 4.047 4.320 -0.005 0.000 0.221 16 A C 2.283 179.832 177.584 -0.057 0.000 1.172 16 A CA 1.896 53.917 52.037 -0.026 0.000 0.645 16 A CB -0.426 18.650 19.000 0.127 0.000 0.813 16 A HN 0.369 nan 8.150 nan 0.000 0.454 17 K N -0.519 119.867 120.400 -0.022 0.000 2.283 17 K HA -0.092 4.225 4.320 -0.005 0.000 0.202 17 K C 0.803 177.379 176.600 -0.040 0.000 1.048 17 K CA 1.343 57.624 56.287 -0.009 0.000 0.948 17 K CB -0.033 32.473 32.500 0.010 0.000 0.742 17 K HN 0.649 nan 8.250 nan 0.000 0.458 18 E N -0.668 119.484 120.200 -0.080 0.000 2.496 18 E HA 0.124 4.471 4.350 -0.005 0.000 0.200 18 E C 0.618 177.110 176.600 -0.180 0.000 1.016 18 E CA 0.112 56.465 56.400 -0.078 0.000 0.962 18 E CB 0.924 30.613 29.700 -0.019 0.000 1.071 18 E HN 0.373 nan 8.360 nan 0.000 0.457 19 G N 1.637 110.231 108.800 -0.342 0.000 2.267 19 G HA2 -0.327 3.630 3.960 -0.005 0.000 0.257 19 G HA3 -0.327 3.630 3.960 -0.005 0.000 0.257 19 G C 0.397 174.677 174.900 -1.033 0.000 0.998 19 G CA -0.057 44.661 45.100 -0.637 0.000 0.620 19 G HN 0.337 nan 8.290 nan 0.000 0.529 20 I N 1.941 122.157 120.570 -0.591 0.000 2.389 20 I HA 0.285 4.452 4.170 -0.005 0.000 0.295 20 I C -0.117 175.754 176.117 -0.410 0.000 1.117 20 I CA -0.291 60.770 61.300 -0.399 0.000 1.317 20 I CB -0.102 37.797 38.000 -0.168 0.000 1.431 20 I HN -0.009 nan 8.210 nan 0.000 0.521 21 F N 6.255 126.211 119.950 0.010 0.000 2.377 21 F HA 0.287 4.812 4.527 -0.003 0.000 0.360 21 F C 0.663 176.466 175.800 0.004 0.000 1.147 21 F CA -0.601 57.403 58.000 0.007 0.000 1.170 21 F CB -0.088 38.915 39.000 0.006 0.000 1.339 21 F HN 0.104 nan 8.300 nan 0.000 0.552 22 V N 4.165 124.160 119.914 0.134 0.000 3.843 22 V HA 0.267 4.383 4.120 -0.005 0.000 0.289 22 V C 0.410 176.562 176.094 0.097 0.000 1.065 22 V CA -0.409 61.941 62.300 0.084 0.000 1.079 22 V CB 0.964 32.816 31.823 0.048 0.000 1.192 22 V HN 0.799 nan 8.190 nan 0.000 0.464 23 M N -0.671 118.967 119.600 0.062 0.000 2.683 23 M HA 0.659 5.136 4.480 -0.005 0.000 0.274 23 M C -1.033 175.291 176.300 0.040 0.000 1.272 23 M CA -0.461 54.870 55.300 0.051 0.000 0.833 23 M CB 2.574 35.199 32.600 0.041 0.000 1.708 23 M HN 0.354 nan 8.290 nan 0.000 0.463 24 T N 0.101 114.676 114.554 0.036 0.000 3.816 24 T HA 0.599 4.946 4.350 -0.005 0.000 0.232 24 T C -0.397 174.319 174.700 0.026 0.000 1.125 24 T CA 0.195 62.316 62.100 0.035 0.000 1.609 24 T CB 0.202 69.097 68.868 0.045 0.000 0.805 24 T HN 0.878 nan 8.240 nan 0.000 0.647 25 E N 0.789 121.000 120.200 0.020 0.000 2.549 25 E HA 0.877 5.224 4.350 -0.005 0.000 0.200 25 E C 0.271 176.877 176.600 0.010 0.000 0.732 25 E CA -0.372 56.035 56.400 0.012 0.000 0.987 25 E CB -0.110 nan 29.700 nan 0.000 1.810 25 E HN 0.559 nan 8.360 nan 0.000 0.377 34 R N 2.633 123.137 120.500 0.006 0.000 2.720 34 R HA 0.879 5.216 4.340 -0.005 0.000 0.272 34 R C -2.872 173.424 176.300 -0.008 0.000 0.991 34 R CA -1.723 54.371 56.100 -0.010 0.000 1.010 34 R CB 0.212 30.497 30.300 -0.025 0.000 1.141 34 R HN 0.353 nan 8.270 nan 0.000 0.494 35 P HA 0.022 nan 4.420 nan 0.000 0.269 35 P C -0.706 176.584 177.300 -0.016 0.000 1.209 35 P CA -0.151 62.938 63.100 -0.018 0.000 0.776 35 P CB 0.443 32.134 31.700 -0.015 0.000 0.876 36 L N 2.515 123.729 121.223 -0.015 0.000 2.380 36 L HA 0.175 4.512 4.340 -0.005 0.000 0.273 36 L C 0.911 177.795 176.870 0.023 0.000 1.138 36 L CA -0.223 54.610 54.840 -0.012 0.000 0.832 36 L CB 0.312 42.349 42.059 -0.037 0.000 1.124 36 L HN 0.268 nan 8.230 nan 0.000 0.454 37 E N 4.699 124.927 120.200 0.046 0.000 2.081 37 E HA 0.382 4.729 4.350 -0.005 0.000 0.276 37 E C -0.670 176.112 176.600 0.303 0.000 0.950 37 E CA -0.400 56.085 56.400 0.141 0.000 0.776 37 E CB 1.888 31.586 29.700 -0.003 0.000 1.094 37 E HN 0.289 nan 8.360 nan 0.000 0.402 38 I N 4.045 124.789 120.570 0.289 0.000 2.389 38 I HA 0.256 4.423 4.170 -0.005 0.000 0.288 38 I C -0.088 176.187 176.117 0.264 0.000 0.999 38 I CA -0.965 60.504 61.300 0.281 0.000 1.129 38 I CB 1.165 39.294 38.000 0.214 0.000 1.288 38 I HN 0.315 nan 8.210 nan 0.000 0.444 39 L N 8.215 129.553 121.223 0.192 0.000 2.309 39 L HA 0.606 4.943 4.340 -0.005 0.000 0.282 39 L C -0.616 176.469 176.870 0.359 0.000 1.036 39 L CA -0.026 54.816 54.840 0.003 0.000 0.806 39 L CB 1.132 42.756 42.059 -0.726 0.000 1.220 39 L HN 0.374 nan 8.230 nan 0.000 0.429 40 I N 5.914 126.650 120.570 0.277 0.000 2.418 40 I HA 0.262 4.429 4.170 -0.005 0.000 0.287 40 I C -1.150 175.176 176.117 0.349 0.000 1.008 40 I CA -0.812 60.668 61.300 0.300 0.000 1.104 40 I CB 1.873 39.992 38.000 0.198 0.000 1.264 40 I HN 0.410 nan 8.210 nan 0.000 0.438 41 L N 7.428 128.873 121.223 0.371 0.000 2.288 41 L HA 0.416 4.752 4.340 -0.005 0.000 0.283 41 L C -0.246 176.783 176.870 0.264 0.000 1.072 41 L CA 0.017 55.066 54.840 0.348 0.000 0.862 41 L CB 0.225 42.500 42.059 0.361 0.000 1.245 41 L HN 0.451 nan 8.230 nan 0.000 0.432 42 N N 4.964 123.863 118.700 0.332 0.000 2.415 42 N HA 0.189 4.926 4.740 -0.005 0.000 0.246 42 N C 0.197 175.837 175.510 0.217 0.000 1.078 42 N CA -0.037 53.177 53.050 0.273 0.000 0.942 42 N CB 0.608 39.301 38.487 0.342 0.000 1.140 42 N HN 0.760 nan 8.380 nan 0.000 0.501 43 L N 2.285 123.639 121.223 0.217 0.000 2.667 43 L HA 0.265 4.602 4.340 -0.005 0.000 0.232 43 L C 0.689 177.675 176.870 0.193 0.000 1.138 43 L CA -0.072 54.896 54.840 0.213 0.000 0.921 43 L CB -0.058 42.163 42.059 0.271 0.000 1.180 43 L HN 0.364 nan 8.230 nan 0.000 0.487 44 M N 0.879 120.581 119.600 0.171 0.000 2.226 44 M HA 0.165 4.642 4.480 -0.005 0.000 0.324 44 M C -1.219 175.145 176.300 0.107 0.000 1.112 44 M CA -1.790 53.603 55.300 0.156 0.000 1.176 44 M CB 0.300 32.997 32.600 0.162 0.000 1.430 44 M HN -0.228 nan 8.290 nan 0.000 0.462 45 P HA -0.039 nan 4.420 nan 0.000 0.219 45 P C 0.044 177.422 177.300 0.130 0.000 1.154 45 P CA 1.045 64.207 63.100 0.105 0.000 0.826 45 P CB 0.167 31.919 31.700 0.087 0.000 0.795 46 D N 0.281 120.742 120.400 0.102 0.000 2.500 46 D HA 0.089 4.725 4.640 -0.005 0.000 0.219 46 D C 0.925 177.270 176.300 0.076 0.000 1.137 46 D CA -0.166 53.918 54.000 0.141 0.000 0.946 46 D CB 0.323 41.145 40.800 0.037 0.000 1.022 46 D HN -0.047 nan 8.370 nan 0.000 0.518 47 K N 2.007 122.429 120.400 0.037 0.000 2.217 47 K HA 0.011 4.327 4.320 -0.005 0.000 0.202 47 K C 1.788 178.422 176.600 0.057 0.000 1.051 47 K CA 0.587 56.899 56.287 0.042 0.000 0.952 47 K CB 0.602 33.087 32.500 -0.026 0.000 0.736 47 K HN 0.429 nan 8.250 nan 0.000 0.453 48 I N 0.947 121.479 120.570 -0.063 0.000 2.286 48 I HA -0.280 3.887 4.170 -0.005 0.000 0.245 48 I C 2.431 178.545 176.117 -0.004 0.000 1.104 48 I CA 1.050 62.295 61.300 -0.092 0.000 1.397 48 I CB -0.091 37.777 38.000 -0.220 0.000 1.072 48 I HN -0.061 nan 8.210 nan 0.000 0.417 49 K N 0.046 120.453 120.400 0.013 0.000 2.002 49 K HA -0.148 4.169 4.320 -0.005 0.000 0.209 49 K C 2.181 178.814 176.600 0.053 0.000 1.048 49 K CA 1.963 58.265 56.287 0.026 0.000 0.930 49 K CB -1.113 31.390 32.500 0.004 0.000 0.714 49 K HN 0.448 nan 8.250 nan 0.000 0.438 50 T N 1.022 115.622 114.554 0.076 0.000 2.720 50 T HA -0.169 4.178 4.350 -0.005 0.000 0.268 50 T C 1.827 176.588 174.700 0.101 0.000 1.037 50 T CA 1.830 63.998 62.100 0.114 0.000 1.144 50 T CB -0.317 68.639 68.868 0.147 0.000 0.864 50 T HN 0.511 nan 8.240 nan 0.000 0.444 51 E N 0.483 120.742 120.200 0.098 0.000 2.049 51 E HA -0.126 4.220 4.350 -0.005 0.000 0.198 51 E C 2.150 178.772 176.600 0.037 0.000 1.007 51 E CA 1.275 57.721 56.400 0.077 0.000 0.809 51 E CB -0.334 29.413 29.700 0.077 0.000 0.749 51 E HN 0.480 nan 8.360 nan 0.000 0.450 52 I N 0.957 121.548 120.570 0.034 0.000 2.179 52 I HA -0.332 3.835 4.170 -0.005 0.000 0.242 52 I C 2.499 178.631 176.117 0.024 0.000 1.088 52 I CA 1.360 62.675 61.300 0.025 0.000 1.357 52 I CB -0.271 37.751 38.000 0.036 0.000 1.051 52 I HN 0.131 nan 8.210 nan 0.000 0.409 53 Q N 0.331 120.160 119.800 0.049 0.000 2.084 53 Q HA -0.162 4.175 4.340 -0.005 0.000 0.202 53 Q C 2.367 178.320 176.000 -0.078 0.000 0.978 53 Q CA 1.375 57.206 55.803 0.047 0.000 0.844 53 Q CB -0.112 28.708 28.738 0.136 0.000 0.898 53 Q HN 0.528 nan 8.270 nan 0.000 0.426 54 L N -0.044 121.139 121.223 -0.065 0.000 2.131 54 L HA -0.124 4.213 4.340 -0.005 0.000 0.206 54 L C 2.183 178.955 176.870 -0.164 0.000 1.087 54 L CA 0.635 55.380 54.840 -0.160 0.000 0.767 54 L CB -0.200 41.839 42.059 -0.034 0.000 0.917 54 L HN 0.237 nan 8.230 nan 0.000 0.441 55 L N -0.427 120.750 121.223 -0.077 0.000 2.201 55 L HA -0.175 4.161 4.340 -0.005 0.000 0.212 55 L C 2.771 179.584 176.870 -0.095 0.000 1.105 55 L CA 0.862 55.667 54.840 -0.057 0.000 0.775 55 L CB -0.408 41.637 42.059 -0.024 0.000 0.913 55 L HN 0.250 nan 8.230 nan 0.000 0.440 56 R N 0.536 120.962 120.500 -0.124 0.000 2.105 56 R HA -0.176 4.161 4.340 -0.005 0.000 0.239 56 R C 2.054 178.202 176.300 -0.253 0.000 1.135 56 R CA 1.491 57.502 56.100 -0.148 0.000 0.967 56 R CB -0.074 30.146 30.300 -0.134 0.000 0.861 56 R HN 0.347 nan 8.270 nan 0.000 0.442 57 L N -0.149 120.841 121.223 -0.388 0.000 2.354 57 L HA 0.045 4.382 4.340 -0.005 0.000 0.212 57 L C 2.024 178.764 176.870 -0.217 0.000 1.091 57 L CA 0.183 54.725 54.840 -0.497 0.000 0.828 57 L CB -0.036 41.475 42.059 -0.913 0.000 0.973 57 L HN 0.150 nan 8.230 nan 0.000 0.461 58 L N -0.189 120.955 121.223 -0.132 0.000 2.291 58 L HA -0.002 4.334 4.340 -0.005 0.000 0.214 58 L C 2.381 179.250 176.870 -0.002 0.000 1.120 58 L CA 0.993 55.846 54.840 0.022 0.000 0.799 58 L CB -0.691 41.408 42.059 0.068 0.000 0.925 58 L HN 0.304 nan 8.230 nan 0.000 0.446 59 G N -0.851 107.925 108.800 -0.039 0.000 2.539 59 G HA2 -0.170 3.787 3.960 -0.005 0.000 0.215 59 G HA3 -0.170 3.787 3.960 -0.005 0.000 0.215 59 G C 0.677 175.563 174.900 -0.024 0.000 1.141 59 G CA -0.250 44.834 45.100 -0.027 0.000 0.806 59 G HN 0.254 nan 8.290 nan 0.000 0.533 60 N N 1.028 119.711 118.700 -0.027 0.000 2.454 60 N HA 0.301 5.038 4.740 -0.005 0.000 0.285 60 N C -0.480 175.028 175.510 -0.002 0.000 1.233 60 N CA 0.519 53.571 53.050 0.003 0.000 1.036 60 N CB -0.206 38.316 38.487 0.059 0.000 1.423 60 N HN 0.119 nan 8.380 nan 0.000 0.495 61 T N 1.411 115.952 114.554 -0.021 0.000 2.820 61 T HA 0.223 4.570 4.350 -0.005 0.000 0.326 61 T C -2.582 172.081 174.700 -0.062 0.000 1.856 61 T CA -0.780 61.290 62.100 -0.050 0.000 1.023 61 T CB 0.529 69.360 68.868 -0.062 0.000 1.810 61 T HN 0.227 nan 8.240 nan 0.000 0.514 62 P HA 0.401 nan 4.420 nan 0.000 0.264 62 P C 0.102 177.322 177.300 -0.134 0.000 1.259 62 P CA -0.028 63.013 63.100 -0.099 0.000 0.841 62 P CB 0.095 31.731 31.700 -0.107 0.000 1.232 63 L N 0.518 121.638 121.223 -0.173 0.000 2.395 63 L HA 0.202 4.539 4.340 -0.005 0.000 0.269 63 L C 0.776 177.578 176.870 -0.112 0.000 1.133 63 L CA -0.459 54.262 54.840 -0.199 0.000 0.812 63 L CB 0.318 42.215 42.059 -0.271 0.000 1.125 63 L HN -0.149 nan 8.230 nan 0.000 0.452 64 Q N 2.124 121.870 119.800 -0.091 0.000 2.295 64 Q HA 0.353 4.689 4.340 -0.005 0.000 0.259 64 Q C -1.004 174.975 176.000 -0.035 0.000 0.976 64 Q CA -0.351 55.423 55.803 -0.048 0.000 0.923 64 Q CB 1.728 30.445 28.738 -0.036 0.000 1.185 64 Q HN 0.355 nan 8.270 nan 0.000 0.410 65 V N 3.357 123.262 119.914 -0.015 0.000 2.495 65 V HA 0.305 4.422 4.120 -0.005 0.000 0.298 65 V C -0.444 175.665 176.094 0.026 0.000 1.031 65 V CA -0.988 61.316 62.300 0.006 0.000 0.871 65 V CB 1.876 33.708 31.823 0.014 0.000 0.988 65 V HN 0.702 nan 8.190 nan 0.000 0.432 66 N N 2.947 121.673 118.700 0.043 0.000 2.408 66 N HA 0.564 5.301 4.740 -0.005 0.000 0.280 66 N C -0.799 174.771 175.510 0.099 0.000 1.002 66 N CA -0.267 52.817 53.050 0.058 0.000 0.907 66 N CB 2.131 40.647 38.487 0.047 0.000 1.161 66 N HN 0.387 nan 8.380 nan 0.000 0.488 67 V N 1.738 121.704 119.914 0.088 0.000 2.435 67 V HA 0.497 4.613 4.120 -0.005 0.000 0.290 67 V C 0.108 176.258 176.094 0.093 0.000 1.030 67 V CA -0.363 61.998 62.300 0.101 0.000 0.881 67 V CB 1.761 33.624 31.823 0.066 0.000 0.983 67 V HN 0.587 nan 8.190 nan 0.000 0.445 68 T N 6.285 120.909 114.554 0.116 0.000 2.812 68 T HA 0.598 4.944 4.350 -0.005 0.000 0.282 68 T C -0.509 174.197 174.700 0.010 0.000 0.990 68 T CA -0.333 61.815 62.100 0.081 0.000 0.960 68 T CB 1.023 70.005 68.868 0.190 0.000 0.948 68 T HN 0.343 nan 8.240 nan 0.000 0.438 69 L N 4.002 125.176 121.223 -0.081 0.000 2.272 69 L HA 0.626 4.963 4.340 -0.005 0.000 0.289 69 L C -0.701 176.135 176.870 -0.056 0.000 1.032 69 L CA -0.894 53.829 54.840 -0.195 0.000 0.810 69 L CB 1.185 42.823 42.059 -0.703 0.000 1.205 69 L HN 0.355 nan 8.230 nan 0.000 0.422 70 L N 4.235 125.584 121.223 0.210 0.000 2.354 70 L HA 0.632 4.969 4.340 -0.005 0.000 0.269 70 L C -1.252 175.937 176.870 0.533 0.000 1.005 70 L CA -0.297 54.722 54.840 0.299 0.000 0.819 70 L CB 1.810 43.965 42.059 0.161 0.000 1.311 70 L HN 0.391 nan 8.230 nan 0.000 0.423 71 Y N 0.964 121.408 120.300 0.241 0.000 2.609 71 Y HA 0.624 5.170 4.550 -0.006 0.000 0.342 71 Y C -0.367 175.548 175.900 0.026 0.000 1.058 71 Y CA -0.778 57.380 58.100 0.098 0.000 1.055 71 Y CB 1.567 40.023 38.460 -0.006 0.000 1.292 71 Y HN 0.813 nan 8.280 nan 0.000 0.476 72 T N -0.020 113.989 114.554 -0.907 0.000 2.926 72 T HA 0.180 4.527 4.350 -0.005 0.000 0.307 72 T C 0.549 174.819 174.700 -0.716 0.000 1.059 72 T CA -0.221 61.405 62.100 -0.791 0.000 1.122 72 T CB 0.819 69.188 68.868 -0.832 0.000 0.972 72 T HN 0.746 nan 8.240 nan 0.000 0.545 73 E N 0.563 120.584 120.200 -0.298 0.000 2.418 73 E HA -0.003 4.343 4.350 -0.005 0.000 0.197 73 E C 0.175 176.719 176.600 -0.093 0.000 1.026 73 E CA 0.463 56.780 56.400 -0.137 0.000 0.862 73 E CB 0.071 29.743 29.700 -0.047 0.000 0.799 73 E HN 0.627 nan 8.360 nan 0.000 0.518 74 T N 0.955 115.427 114.554 -0.136 0.000 2.723 74 T HA 0.133 4.480 4.350 -0.005 0.000 0.297 74 T C -0.724 173.994 174.700 0.029 0.000 0.925 74 T CA -0.177 61.916 62.100 -0.012 0.000 1.030 74 T CB 0.311 69.225 68.868 0.077 0.000 0.905 74 T HN 0.096 nan 8.240 nan 0.000 0.502 75 H N 3.084 122.186 119.070 0.054 0.000 2.708 75 H HA 0.368 4.921 4.556 -0.004 0.000 0.320 75 H C -0.546 174.866 175.328 0.140 0.000 0.991 75 H CA -0.803 55.361 56.048 0.194 0.000 1.243 75 H CB 0.526 30.466 29.762 0.297 0.000 1.446 75 H HN 0.335 nan 8.280 nan 0.000 0.502 76 K N 6.681 126.952 120.400 -0.213 0.000 2.293 76 K HA 0.286 4.603 4.320 -0.005 0.000 0.267 76 K C -2.652 173.659 176.600 -0.482 0.000 1.010 76 K CA -1.971 54.154 56.287 -0.270 0.000 0.875 76 K CB 1.374 33.833 32.500 -0.068 0.000 1.106 76 K HN 0.517 nan 8.250 nan 0.000 0.450 77 P HA 0.012 nan 4.420 nan 0.000 0.266 77 P C 0.179 177.421 177.300 -0.096 0.000 1.215 77 P CA 0.239 63.119 63.100 -0.368 0.000 0.763 77 P CB 0.766 32.401 31.700 -0.108 0.000 0.806 78 K N 2.836 123.240 120.400 0.006 0.000 3.590 78 K HA 0.077 4.394 4.320 -0.005 0.000 0.170 78 K C 1.715 178.382 176.600 0.112 0.000 1.138 78 K CA 0.789 57.114 56.287 0.063 0.000 1.560 78 K CB -1.186 31.369 32.500 0.093 0.000 2.149 78 K HN 0.645 nan 8.250 nan 0.000 0.487 79 H N 0.536 119.621 119.070 0.025 0.000 2.273 79 H HA 0.095 4.648 4.556 -0.005 0.000 0.317 79 H C 0.018 175.354 175.328 0.014 0.000 1.062 79 H CA 1.062 57.118 56.048 0.013 0.000 1.419 79 H CB 0.172 29.935 29.762 0.002 0.000 1.442 79 H HN 0.458 nan 8.280 nan 0.000 0.542 80 T N 4.915 119.418 114.554 -0.084 0.000 2.867 80 T HA -0.005 4.342 4.350 -0.005 0.000 0.290 80 T C -2.206 172.437 174.700 -0.094 0.000 1.025 80 T CA -0.800 61.202 62.100 -0.163 0.000 1.146 80 T CB 0.784 69.586 68.868 -0.111 0.000 1.024 80 T HN 0.437 nan 8.240 nan 0.000 0.519 81 P HA 0.239 nan 4.420 nan 0.000 0.274 81 P C 1.118 178.424 177.300 0.009 0.000 1.231 81 P CA -0.565 62.519 63.100 -0.027 0.000 0.790 81 P CB 0.734 32.417 31.700 -0.027 0.000 0.951 82 I N 0.971 121.558 120.570 0.027 0.000 2.335 82 I HA -0.293 3.874 4.170 -0.005 0.000 0.251 82 I C 1.662 177.775 176.117 -0.007 0.000 1.129 82 I CA 1.650 62.944 61.300 -0.011 0.000 1.402 82 I CB 0.029 38.059 38.000 0.049 0.000 1.069 82 I HN 0.309 nan 8.210 nan 0.000 0.424 83 E N -0.294 119.925 120.200 0.031 0.000 2.118 83 E HA -0.323 4.024 4.350 -0.005 0.000 0.195 83 E C 1.959 178.596 176.600 0.062 0.000 0.992 83 E CA 1.713 58.132 56.400 0.033 0.000 0.804 83 E CB -0.334 29.393 29.700 0.045 0.000 0.741 83 E HN 0.656 nan 8.360 nan 0.000 0.458 84 H N -0.340 118.762 119.070 0.053 0.000 2.395 84 H HA 0.045 4.598 4.556 -0.005 0.000 0.299 84 H C 1.763 177.242 175.328 0.251 0.000 1.070 84 H CA 1.401 57.580 56.048 0.218 0.000 1.356 84 H CB 0.031 29.914 29.762 0.200 0.000 1.401 84 H HN 0.103 nan 8.280 nan 0.000 0.524 85 I N -0.023 120.603 120.570 0.093 0.000 2.252 85 I HA -0.218 3.948 4.170 -0.005 0.000 0.245 85 I C 2.129 178.261 176.117 0.025 0.000 1.102 85 I CA 0.783 62.047 61.300 -0.059 0.000 1.385 85 I CB -0.145 37.615 38.000 -0.400 0.000 1.064 85 I HN 0.286 nan 8.210 nan 0.000 0.414 86 L N 0.609 121.813 121.223 -0.031 0.000 2.131 86 L HA -0.232 4.105 4.340 -0.005 0.000 0.210 86 L C 2.574 179.380 176.870 -0.106 0.000 1.092 86 L CA 1.464 56.280 54.840 -0.040 0.000 0.759 86 L CB -0.407 41.625 42.059 -0.044 0.000 0.903 86 L HN 0.248 nan 8.230 nan 0.000 0.435 87 K N -0.358 119.900 120.400 -0.237 0.000 2.137 87 K HA -0.077 4.240 4.320 -0.005 0.000 0.202 87 K C 1.569 177.803 176.600 -0.610 0.000 1.052 87 K CA 1.227 57.191 56.287 -0.538 0.000 0.961 87 K CB 0.126 32.054 32.500 -0.954 0.000 0.741 87 K HN 0.108 nan 8.250 nan 0.000 0.452 88 F N -1.072 118.821 119.950 -0.096 0.000 2.724 88 F HA 0.264 4.786 4.527 -0.009 0.000 0.306 88 F C -0.105 175.541 175.800 -0.257 0.000 1.100 88 F CA -0.554 57.330 58.000 -0.194 0.000 1.255 88 F CB 0.362 39.149 39.000 -0.356 0.000 1.072 88 F HN -0.173 nan 8.300 nan 0.000 0.589 89 Y N -0.342 119.986 120.300 0.046 0.000 2.387 89 Y HA 0.535 5.083 4.550 -0.003 0.000 0.336 89 Y C 0.604 176.539 175.900 0.058 0.000 1.067 89 Y CA -0.927 57.215 58.100 0.070 0.000 1.114 89 Y CB 1.725 40.231 38.460 0.077 0.000 1.208 89 Y HN -0.302 nan 8.280 nan 0.000 0.458 90 T N 0.615 115.277 114.554 0.179 0.000 2.910 90 T HA 0.592 4.938 4.350 -0.005 0.000 0.287 90 T C -0.367 174.408 174.700 0.125 0.000 1.050 90 T CA -0.505 61.660 62.100 0.109 0.000 1.011 90 T CB 1.050 69.945 68.868 0.044 0.000 1.195 90 T HN 0.749 nan 8.240 nan 0.000 0.540 91 T N -0.392 114.196 114.554 0.057 0.000 2.949 91 T HA 0.450 4.796 4.350 -0.005 0.000 0.287 91 T C 0.978 175.674 174.700 -0.007 0.000 1.034 91 T CA -0.664 61.461 62.100 0.041 0.000 1.018 91 T CB 0.855 69.738 68.868 0.024 0.000 1.135 91 T HN 0.460 nan 8.240 nan 0.000 0.532 92 F N 1.771 121.623 119.950 -0.163 0.000 2.091 92 F HA -0.093 4.431 4.527 -0.004 0.000 0.299 92 F C 2.563 178.206 175.800 -0.261 0.000 1.103 92 F CA 2.272 60.098 58.000 -0.290 0.000 1.228 92 F CB -1.060 37.764 39.000 -0.294 0.000 0.984 92 F HN 0.622 nan 8.300 nan 0.000 0.477 93 S N 0.275 115.816 115.700 -0.265 0.000 2.387 93 S HA -0.228 4.239 4.470 -0.005 0.000 0.230 93 S C 2.109 176.537 174.600 -0.286 0.000 1.035 93 S CA 1.188 59.204 58.200 -0.307 0.000 1.014 93 S CB -0.893 62.243 63.200 -0.108 0.000 0.836 93 S HN 0.554 nan 8.310 nan 0.000 0.466 94 A N 0.411 123.112 122.820 -0.198 0.000 2.238 94 A HA 0.235 4.551 4.320 -0.005 0.000 0.208 94 A C 1.722 179.229 177.584 -0.129 0.000 1.177 94 A CA 0.872 52.833 52.037 -0.126 0.000 0.804 94 A CB -0.232 18.733 19.000 -0.058 0.000 0.823 94 A HN 0.603 nan 8.150 nan 0.000 0.482 95 V N -5.363 114.398 119.914 -0.256 0.000 3.382 95 V HA 0.234 4.351 4.120 -0.005 0.000 0.296 95 V C 1.325 177.265 176.094 -0.257 0.000 1.529 95 V CA 0.403 62.624 62.300 -0.132 0.000 1.048 95 V CB -0.395 31.414 31.823 -0.023 0.000 0.878 95 V HN 0.255 nan 8.190 nan 0.000 0.442 96 K N 1.113 121.088 120.400 -0.709 0.000 2.107 96 K HA -0.230 4.087 4.320 -0.005 0.000 0.211 96 K C 1.499 178.181 176.600 0.137 0.000 1.049 96 K CA 2.451 58.334 56.287 -0.673 0.000 0.927 96 K CB -0.195 31.931 32.500 -0.623 0.000 0.714 96 K HN 0.527 nan 8.250 nan 0.000 0.452 97 D N -0.214 120.214 120.400 0.047 0.000 2.348 97 D HA 0.009 4.646 4.640 -0.005 0.000 0.211 97 D C 0.427 176.795 176.300 0.114 0.000 0.998 97 D CA 0.466 54.520 54.000 0.090 0.000 0.873 97 D CB 0.289 41.095 40.800 0.009 0.000 0.925 97 D HN 0.158 nan 8.370 nan 0.000 0.524 98 R N 0.588 121.189 120.500 0.167 0.000 2.549 98 R HA 0.471 4.808 4.340 -0.005 0.000 0.267 98 R C 0.376 176.728 176.300 0.088 0.000 1.045 98 R CA -0.360 55.761 56.100 0.034 0.000 1.115 98 R CB 1.425 31.657 30.300 -0.113 0.000 1.121 98 R HN -0.207 nan 8.270 nan 0.000 0.543 99 K N 1.076 121.369 120.400 -0.178 0.000 2.259 99 K HA 0.452 4.768 4.320 -0.005 0.000 0.249 99 K C -1.159 175.218 176.600 -0.370 0.000 0.942 99 K CA -0.537 55.669 56.287 -0.135 0.000 0.816 99 K CB 1.520 33.961 32.500 -0.098 0.000 1.155 99 K HN 0.237 nan 8.250 nan 0.000 0.428 100 F N 0.261 120.188 119.950 -0.038 0.000 2.576 100 F HA 0.219 4.742 4.527 -0.006 0.000 0.313 100 F C 1.060 176.866 175.800 0.010 0.000 1.078 100 F CA -0.730 57.272 58.000 0.003 0.000 0.921 100 F CB 1.774 40.793 39.000 0.032 0.000 1.232 100 F HN 0.542 nan 8.300 nan 0.000 0.459 101 D N 0.957 121.465 120.400 0.180 0.000 2.213 101 D HA 0.138 4.775 4.640 -0.005 0.000 0.205 101 D C 0.737 177.110 176.300 0.121 0.000 0.961 101 D CA 0.825 54.881 54.000 0.094 0.000 0.853 101 D CB 0.494 41.285 40.800 -0.015 0.000 0.967 101 D HN 0.609 nan 8.370 nan 0.000 0.496 102 G N -0.156 108.748 108.800 0.174 0.000 2.690 102 G HA2 0.461 4.417 3.960 -0.005 0.000 0.293 102 G HA3 0.461 4.417 3.960 -0.005 0.000 0.293 102 G C -2.038 173.132 174.900 0.451 0.000 1.399 102 G CA -0.461 44.781 45.100 0.237 0.000 0.890 102 G HN -0.029 nan 8.290 nan 0.000 0.485 103 F N 1.048 121.191 119.950 0.322 0.000 2.605 103 F HA 0.651 5.175 4.527 -0.005 0.000 0.320 103 F C -1.388 174.453 175.800 0.069 0.000 1.159 103 F CA -1.966 56.118 58.000 0.140 0.000 0.999 103 F CB 1.489 40.511 39.000 0.036 0.000 1.258 103 F HN 0.359 nan 8.300 nan 0.000 0.464 104 I N 7.032 127.608 120.570 0.009 0.000 2.378 104 I HA 0.437 4.604 4.170 -0.005 0.000 0.291 104 I C -0.568 175.253 176.117 -0.494 0.000 0.992 104 I CA -0.565 60.569 61.300 -0.278 0.000 1.154 104 I CB 1.707 39.695 38.000 -0.020 0.000 1.315 104 I HN 0.399 nan 8.210 nan 0.000 0.448 105 I N 5.763 125.968 120.570 -0.607 0.000 2.355 105 I HA 0.264 4.430 4.170 -0.005 0.000 0.288 105 I C 0.683 176.770 176.117 -0.050 0.000 0.999 105 I CA -0.416 60.670 61.300 -0.357 0.000 1.163 105 I CB 1.680 39.426 38.000 -0.423 0.000 1.316 105 I HN 0.605 nan 8.210 nan 0.000 0.454 106 T N 2.511 117.121 114.554 0.093 0.000 2.814 106 T HA 0.509 4.856 4.350 -0.005 0.000 0.284 106 T C 0.727 175.604 174.700 0.294 0.000 0.998 106 T CA -0.506 61.706 62.100 0.186 0.000 0.935 106 T CB 1.368 70.368 68.868 0.220 0.000 1.167 106 T HN 0.592 nan 8.240 nan 0.000 0.545 107 G N -0.592 108.420 108.800 0.352 0.000 2.684 107 G HA2 0.542 4.499 3.960 -0.005 0.000 0.255 107 G HA3 0.542 4.499 3.960 -0.005 0.000 0.255 107 G C -0.418 174.745 174.900 0.439 0.000 1.219 107 G CA -0.393 44.971 45.100 0.441 0.000 0.901 107 G HN 1.273 nan 8.290 nan 0.000 0.548 108 A N -0.112 122.972 122.820 0.439 0.000 2.612 108 A HA 0.752 5.069 4.320 -0.005 0.000 0.293 108 A C -2.726 174.927 177.584 0.114 0.000 1.075 108 A CA -1.080 51.098 52.037 0.235 0.000 0.680 108 A CB 1.947 21.033 19.000 0.144 0.000 1.279 108 A HN 0.464 nan 8.150 nan 0.000 0.411 109 P HA 0.296 nan 4.420 nan 0.000 0.220 109 P C -0.188 177.051 177.300 -0.103 0.000 1.778 109 P CA 0.243 63.362 63.100 0.032 0.000 0.912 109 P CB 0.031 31.763 31.700 0.053 0.000 1.861 110 V N -0.031 119.716 119.914 -0.278 0.000 3.337 110 V HA 0.037 4.153 4.120 -0.005 0.000 0.307 110 V C 1.592 177.424 176.094 -0.436 0.000 1.505 110 V CA 0.093 62.096 62.300 -0.496 0.000 1.072 110 V CB 0.243 31.493 31.823 -0.954 0.000 0.929 110 V HN 0.073 nan 8.190 nan 0.000 0.455 111 E N 1.335 121.448 120.200 -0.146 0.000 2.160 111 E HA -0.149 4.198 4.350 -0.005 0.000 0.195 111 E C 1.806 178.389 176.600 -0.027 0.000 0.991 111 E CA 1.287 57.758 56.400 0.118 0.000 0.810 111 E CB -0.243 29.607 29.700 0.249 0.000 0.742 111 E HN 0.539 nan 8.360 nan 0.000 0.466 112 L N 0.231 121.387 121.223 -0.111 0.000 2.554 112 L HA 0.126 4.463 4.340 -0.005 0.000 0.226 112 L C 0.384 177.149 176.870 -0.175 0.000 1.137 112 L CA -0.087 54.666 54.840 -0.145 0.000 0.863 112 L CB -0.208 41.740 42.059 -0.184 0.000 0.985 112 L HN 0.059 nan 8.230 nan 0.000 0.451 113 L N 0.403 121.507 121.223 -0.199 0.000 2.360 113 L HA 0.398 4.735 4.340 -0.005 0.000 0.271 113 L C -1.992 174.697 176.870 -0.301 0.000 1.057 113 L CA -2.161 52.548 54.840 -0.217 0.000 0.803 113 L CB 0.620 42.557 42.059 -0.202 0.000 1.207 113 L HN -0.217 nan 8.230 nan 0.000 0.445 114 P HA -0.005 nan 4.420 nan 0.000 0.268 114 P C 0.384 177.403 177.300 -0.468 0.000 1.208 114 P CA -0.074 62.762 63.100 -0.440 0.000 0.777 114 P CB 0.472 31.983 31.700 -0.314 0.000 0.875 115 F N 0.839 120.454 119.950 -0.558 0.000 2.069 115 F HA -0.172 4.352 4.527 -0.005 0.000 0.298 115 F C 2.241 177.400 175.800 -1.068 0.000 1.113 115 F CA 1.875 59.349 58.000 -0.878 0.000 1.214 115 F CB -1.388 36.686 39.000 -1.542 0.000 0.978 115 F HN 0.328 nan 8.300 nan 0.000 0.474 116 E N -0.176 119.572 120.200 -0.752 0.000 2.333 116 E HA -0.140 4.207 4.350 -0.005 0.000 0.198 116 E C 0.896 177.374 176.600 -0.204 0.000 1.007 116 E CA 0.823 56.905 56.400 -0.531 0.000 0.845 116 E CB -0.352 29.202 29.700 -0.243 0.000 0.766 116 E HN 0.447 nan 8.360 nan 0.000 0.507 117 E N 0.294 120.373 120.200 -0.202 0.000 2.405 117 E HA 0.125 4.472 4.350 -0.005 0.000 0.214 117 E C -0.867 175.659 176.600 -0.124 0.000 1.101 117 E CA -0.198 56.127 56.400 -0.125 0.000 1.254 117 E CB 0.738 30.361 29.700 -0.129 0.000 1.240 117 E HN -0.043 nan 8.360 nan 0.000 0.439 118 V N 1.759 121.611 119.914 -0.104 0.000 2.472 118 V HA -0.012 4.104 4.120 -0.005 0.000 0.290 118 V C 0.834 176.831 176.094 -0.161 0.000 1.037 118 V CA -0.589 61.602 62.300 -0.182 0.000 0.908 118 V CB 1.655 33.347 31.823 -0.217 0.000 0.985 118 V HN 0.193 nan 8.190 nan 0.000 0.454 119 D N 2.992 123.273 120.400 -0.199 0.000 2.192 119 D HA -0.257 4.380 4.640 -0.005 0.000 0.189 119 D C 1.184 177.518 176.300 0.056 0.000 1.007 119 D CA 2.540 56.521 54.000 -0.032 0.000 0.859 119 D CB -0.262 40.589 40.800 0.084 0.000 0.936 119 D HN 0.896 nan 8.370 nan 0.000 0.447 120 Y N -3.064 117.318 120.300 0.136 0.000 2.660 120 Y HA 0.307 4.855 4.550 -0.004 0.000 0.254 120 Y C 1.608 177.609 175.900 0.169 0.000 1.176 120 Y CA -1.519 56.645 58.100 0.107 0.000 1.195 120 Y CB -1.020 37.466 38.460 0.044 0.000 1.190 120 Y HN 0.042 nan 8.280 nan 0.000 0.535 121 W N 2.728 124.019 121.300 -0.015 0.000 2.304 121 W HA -0.248 4.410 4.660 -0.005 0.000 0.315 121 W C 0.937 177.492 176.519 0.060 0.000 1.233 121 W CA 2.787 60.177 57.345 0.074 0.000 1.261 121 W CB 0.061 29.561 29.460 0.067 0.000 1.150 121 W HN 0.383 nan 8.180 nan 0.000 0.494 122 E N -0.084 120.172 120.200 0.093 0.000 2.153 122 E HA -0.223 4.124 4.350 -0.005 0.000 0.194 122 E C 1.960 178.476 176.600 -0.139 0.000 0.988 122 E CA 1.370 57.744 56.400 -0.044 0.000 0.811 122 E CB -0.345 29.392 29.700 0.062 0.000 0.746 122 E HN 0.466 nan 8.360 nan 0.000 0.466 123 E N 0.593 120.753 120.200 -0.065 0.000 2.047 123 E HA -0.177 4.170 4.350 -0.005 0.000 0.191 123 E C 2.174 178.632 176.600 -0.237 0.000 0.987 123 E CA 0.543 56.864 56.400 -0.132 0.000 0.799 123 E CB -0.082 29.587 29.700 -0.052 0.000 0.752 123 E HN 0.084 nan 8.360 nan 0.000 0.449 124 L N 1.236 122.365 121.223 -0.156 0.000 2.012 124 L HA -0.194 4.143 4.340 -0.005 0.000 0.210 124 L C 2.277 178.854 176.870 -0.487 0.000 1.073 124 L CA 1.955 56.667 54.840 -0.212 0.000 0.748 124 L CB -0.862 41.161 42.059 -0.059 0.000 0.891 124 L HN 0.046 nan 8.230 nan 0.000 0.431 125 T N -0.695 113.409 114.554 -0.750 0.000 2.720 125 T HA -0.250 4.097 4.350 -0.005 0.000 0.268 125 T C 1.784 176.114 174.700 -0.617 0.000 1.037 125 T CA 1.735 63.243 62.100 -0.985 0.000 1.144 125 T CB -0.188 68.152 68.868 -0.879 0.000 0.864 125 T HN 0.515 nan 8.240 nan 0.000 0.444 126 E N 0.150 120.095 120.200 -0.425 0.000 2.072 126 E HA -0.092 4.255 4.350 -0.005 0.000 0.191 126 E C 2.148 178.514 176.600 -0.390 0.000 0.985 126 E CA 0.886 57.083 56.400 -0.338 0.000 0.801 126 E CB -0.149 29.319 29.700 -0.386 0.000 0.750 126 E HN 0.496 nan 8.360 nan 0.000 0.452 127 I N 0.484 120.742 120.570 -0.520 0.000 2.163 127 I HA -0.304 3.863 4.170 -0.005 0.000 0.240 127 I C 2.668 178.897 176.117 0.187 0.000 1.081 127 I CA 0.995 62.095 61.300 -0.335 0.000 1.353 127 I CB -0.230 37.616 38.000 -0.257 0.000 1.054 127 I HN 0.203 nan 8.210 nan 0.000 0.407 128 M N 0.007 119.640 119.600 0.055 0.000 2.073 128 M HA -0.287 4.189 4.480 -0.005 0.000 0.258 128 M C 2.355 178.905 176.300 0.417 0.000 1.070 128 M CA 1.969 57.408 55.300 0.233 0.000 1.103 128 M CB -0.557 31.928 32.600 -0.192 0.000 1.321 128 M HN 0.156 nan 8.290 nan 0.000 0.405 129 E N -0.144 120.184 120.200 0.212 0.000 2.058 129 E HA -0.247 4.100 4.350 -0.005 0.000 0.194 129 E C 1.599 178.457 176.600 0.431 0.000 0.997 129 E CA 1.901 58.529 56.400 0.380 0.000 0.801 129 E CB -0.498 29.367 29.700 0.275 0.000 0.746 129 E HN 0.542 nan 8.360 nan 0.000 0.450 130 W N 1.086 122.520 121.300 0.223 0.000 2.318 130 W HA -0.264 4.392 4.660 -0.007 0.000 0.313 130 W C 2.517 179.199 176.519 0.273 0.000 1.221 130 W CA 2.956 60.479 57.345 0.297 0.000 1.266 130 W CB -0.836 28.838 29.460 0.356 0.000 1.150 130 W HN 0.195 nan 8.180 nan 0.000 0.496 131 S N 0.374 116.263 115.700 0.315 0.000 2.419 131 S HA -0.255 4.212 4.470 -0.005 0.000 0.233 131 S C 1.993 176.562 174.600 -0.052 0.000 1.016 131 S CA 1.272 59.488 58.200 0.026 0.000 0.974 131 S CB -0.706 62.760 63.200 0.444 0.000 0.786 131 S HN 0.497 nan 8.310 nan 0.000 0.492 132 R N 0.065 120.561 120.500 -0.007 0.000 2.139 132 R HA -0.147 4.189 4.340 -0.005 0.000 0.243 132 R C 1.660 177.716 176.300 -0.407 0.000 1.145 132 R CA 2.139 58.084 56.100 -0.257 0.000 0.976 132 R CB -0.240 29.874 30.300 -0.309 0.000 0.866 132 R HN 0.731 nan 8.270 nan 0.000 0.449 133 H N -2.927 116.079 119.070 -0.107 0.000 2.695 133 H HA 0.234 4.787 4.556 -0.006 0.000 0.267 133 H C 0.783 175.972 175.328 -0.231 0.000 0.973 133 H CA 0.461 56.430 56.048 -0.132 0.000 1.223 133 H CB 0.601 30.319 29.762 -0.074 0.000 1.442 133 H HN 0.165 nan 8.280 nan 0.000 0.478 134 N N -0.039 118.437 118.700 -0.372 0.000 2.205 134 N HA 0.122 4.859 4.740 -0.005 0.000 0.201 134 N C -0.936 174.355 175.510 -0.366 0.000 1.128 134 N CA 0.147 52.904 53.050 -0.488 0.000 0.867 134 N CB 1.792 39.671 38.487 -1.015 0.000 0.996 134 N HN -0.047 nan 8.380 nan 0.000 0.503 135 V N 1.032 120.780 119.914 -0.277 0.000 2.540 135 V HA 0.180 4.296 4.120 -0.005 0.000 0.302 135 V C 0.237 176.340 176.094 0.015 0.000 1.035 135 V CA -0.871 61.397 62.300 -0.054 0.000 0.873 135 V CB 1.711 33.537 31.823 0.004 0.000 0.992 135 V HN 0.074 nan 8.190 nan 0.000 0.428 136 Y N 3.416 123.713 120.300 -0.004 0.000 2.109 136 Y HA -0.011 4.536 4.550 -0.005 0.000 0.285 136 Y C 1.574 177.485 175.900 0.017 0.000 1.131 136 Y CA 2.153 60.243 58.100 -0.018 0.000 1.121 136 Y CB 0.401 38.834 38.460 -0.045 0.000 0.987 136 Y HN 0.582 nan 8.280 nan 0.000 0.495 137 S N 0.088 115.858 115.700 0.116 0.000 2.605 137 S HA 0.449 4.916 4.470 -0.005 0.000 0.308 137 S C -1.026 173.747 174.600 0.289 0.000 1.113 137 S CA -0.650 57.638 58.200 0.146 0.000 1.049 137 S CB 1.009 64.399 63.200 0.316 0.000 1.001 137 S HN 0.216 nan 8.310 nan 0.000 0.480 138 T N 5.578 120.195 114.554 0.106 0.000 2.771 138 T HA 0.426 4.773 4.350 -0.005 0.000 0.281 138 T C -0.365 174.125 174.700 -0.350 0.000 0.982 138 T CA -0.375 61.673 62.100 -0.087 0.000 0.978 138 T CB 1.020 69.753 68.868 -0.225 0.000 0.930 138 T HN 0.709 nan 8.240 nan 0.000 0.447 139 M N 4.323 123.606 119.600 -0.528 0.000 2.205 139 M HA 0.585 5.061 4.480 -0.005 0.000 0.344 139 M C -1.830 174.090 176.300 -0.634 0.000 1.085 139 M CA -0.724 54.211 55.300 -0.607 0.000 1.001 139 M CB 0.541 32.608 32.600 -0.888 0.000 1.626 139 M HN 0.474 nan 8.290 nan 0.000 0.442 140 F N 6.017 125.775 119.950 -0.320 0.000 2.427 140 F HA 0.547 5.071 4.527 -0.004 0.000 0.348 140 F C -0.452 175.300 175.800 -0.080 0.000 1.125 140 F CA -0.538 57.370 58.000 -0.154 0.000 0.989 140 F CB 1.059 40.050 39.000 -0.014 0.000 1.165 140 F HN 0.396 nan 8.300 nan 0.000 0.442 141 I N 2.436 123.066 120.570 0.100 0.000 2.493 141 I HA 0.417 4.583 4.170 -0.005 0.000 0.298 141 I C 0.671 176.833 176.117 0.076 0.000 0.998 141 I CA -0.604 60.718 61.300 0.037 0.000 1.137 141 I CB 1.656 39.657 38.000 0.001 0.000 1.310 141 I HN 0.933 nan 8.210 nan 0.000 0.445 142 C N 4.585 123.866 119.300 -0.032 0.000 0.178 142 C HA -0.340 4.117 4.460 -0.005 0.000 0.017 142 C C 1.945 177.081 174.990 0.242 0.000 0.173 142 C CA 1.245 60.284 59.018 0.035 0.000 0.499 142 C CB -1.599 26.142 27.740 0.002 0.000 3.212 142 C HN 1.078 nan 8.230 nan 0.000 1.118 143 W N 2.047 123.465 121.300 0.197 0.000 2.364 143 W HA 0.136 4.792 4.660 -0.006 0.000 0.281 143 W C 2.120 178.825 176.519 0.310 0.000 1.219 143 W CA 3.174 60.677 57.345 0.262 0.000 1.220 143 W CB -0.734 28.891 29.460 0.275 0.000 1.127 143 W HN 0.777 nan 8.180 nan 0.000 0.556 144 A N 0.571 123.541 122.820 0.249 0.000 1.930 144 A HA -0.002 4.315 4.320 -0.005 0.000 0.217 144 A C 2.128 179.793 177.584 0.135 0.000 1.175 144 A CA 2.091 54.209 52.037 0.135 0.000 0.627 144 A CB -1.416 17.767 19.000 0.305 0.000 0.815 144 A HN 0.366 nan 8.150 nan 0.000 0.443 145 A N -0.416 122.520 122.820 0.192 0.000 1.908 145 A HA -0.264 4.053 4.320 -0.005 0.000 0.218 145 A C 2.136 179.733 177.584 0.021 0.000 1.181 145 A CA 1.823 54.004 52.037 0.239 0.000 0.627 145 A CB -0.577 18.548 19.000 0.209 0.000 0.818 145 A HN 0.673 nan 8.150 nan 0.000 0.445 146 Q N -0.896 118.869 119.800 -0.058 0.000 2.083 146 Q HA -0.012 4.325 4.340 -0.005 0.000 0.198 146 Q C 2.486 178.307 176.000 -0.299 0.000 0.969 146 Q CA 1.128 56.893 55.803 -0.063 0.000 0.838 146 Q CB -0.375 28.419 28.738 0.093 0.000 0.900 146 Q HN 0.674 nan 8.270 nan 0.000 0.436 147 A N 1.135 123.603 122.820 -0.586 0.000 1.883 147 A HA -0.154 4.163 4.320 -0.005 0.000 0.217 147 A C 2.262 179.641 177.584 -0.343 0.000 1.186 147 A CA 1.848 53.478 52.037 -0.679 0.000 0.624 147 A CB -1.212 17.359 19.000 -0.715 0.000 0.822 147 A HN 0.481 nan 8.150 nan 0.000 0.444 148 G N -0.554 108.091 108.800 -0.257 0.000 2.394 148 G HA2 -0.075 3.882 3.960 -0.005 0.000 0.214 148 G HA3 -0.075 3.882 3.960 -0.005 0.000 0.214 148 G C 1.552 176.350 174.900 -0.171 0.000 1.176 148 G CA 0.828 45.796 45.100 -0.220 0.000 0.786 148 G HN 0.408 nan 8.290 nan 0.000 0.533 149 L N -0.760 120.226 121.223 -0.394 0.000 2.079 149 L HA -0.113 4.223 4.340 -0.005 0.000 0.210 149 L C 2.577 179.379 176.870 -0.114 0.000 1.081 149 L CA 1.315 55.914 54.840 -0.401 0.000 0.752 149 L CB -0.375 41.423 42.059 -0.436 0.000 0.896 149 L HN 0.354 nan 8.230 nan 0.000 0.433 150 Y N -0.511 119.623 120.300 -0.277 0.000 2.153 150 Y HA -0.328 4.218 4.550 -0.006 0.000 0.289 150 Y C 2.614 178.409 175.900 -0.175 0.000 1.127 150 Y CA 1.589 59.541 58.100 -0.247 0.000 1.131 150 Y CB -0.681 37.416 38.460 -0.605 0.000 0.995 150 Y HN 0.132 nan 8.280 nan 0.000 0.505 151 Y N -0.358 119.679 120.300 -0.437 0.000 2.181 151 Y HA -0.214 4.333 4.550 -0.005 0.000 0.288 151 Y C 1.627 177.150 175.900 -0.627 0.000 1.146 151 Y CA 1.968 59.727 58.100 -0.568 0.000 1.164 151 Y CB -0.749 37.354 38.460 -0.594 0.000 0.982 151 Y HN 0.135 nan 8.280 nan 0.000 0.515 152 F N -2.166 117.495 119.950 -0.481 0.000 2.335 152 F HA 0.001 4.525 4.527 -0.006 0.000 0.296 152 F C 0.956 176.169 175.800 -0.979 0.000 1.091 152 F CA 0.986 58.488 58.000 -0.830 0.000 1.399 152 F CB -0.411 38.051 39.000 -0.897 0.000 1.067 152 F HN 0.009 nan 8.300 nan 0.000 0.520 153 Y N -1.536 118.678 120.300 -0.144 0.000 2.563 153 Y HA 0.437 4.984 4.550 -0.006 0.000 0.250 153 Y C 1.657 177.455 175.900 -0.170 0.000 1.126 153 Y CA -0.141 57.873 58.100 -0.144 0.000 1.231 153 Y CB 0.470 38.847 38.460 -0.138 0.000 1.288 153 Y HN 0.006 nan 8.280 nan 0.000 0.537 154 G N 1.266 109.968 108.800 -0.163 0.000 2.136 154 G HA2 -0.305 3.652 3.960 -0.005 0.000 0.242 154 G HA3 -0.305 3.652 3.960 -0.005 0.000 0.242 154 G C -0.021 174.892 174.900 0.023 0.000 0.989 154 G CA -0.037 44.965 45.100 -0.162 0.000 0.682 154 G HN 0.318 nan 8.290 nan 0.000 0.522 155 I N 3.218 123.825 120.570 0.061 0.000 2.363 155 I HA 0.258 4.425 4.170 -0.005 0.000 0.292 155 I C -1.290 174.958 176.117 0.219 0.000 1.075 155 I CA -2.038 59.325 61.300 0.106 0.000 1.333 155 I CB 1.133 39.147 38.000 0.023 0.000 1.415 155 I HN -0.015 nan 8.210 nan 0.000 0.502 156 P HA 0.227 nan 4.420 nan 0.000 0.279 156 P C -1.405 175.837 177.300 -0.097 0.000 1.252 156 P CA -0.679 62.447 63.100 0.043 0.000 0.811 156 P CB 1.084 32.688 31.700 -0.161 0.000 1.035 157 K N 0.612 120.888 120.400 -0.206 0.000 2.211 157 K HA 0.616 4.932 4.320 -0.005 0.000 0.237 157 K C -1.186 175.161 176.600 -0.421 0.000 1.002 157 K CA -0.782 55.412 56.287 -0.155 0.000 0.885 157 K CB 1.028 33.498 32.500 -0.051 0.000 1.136 157 K HN 0.328 nan 8.250 nan 0.000 0.448 158 Y N -0.648 119.644 120.300 -0.013 0.000 2.534 158 Y HA 0.232 4.779 4.550 -0.005 0.000 0.345 158 Y C -0.395 175.502 175.900 -0.005 0.000 1.031 158 Y CA -1.083 57.004 58.100 -0.020 0.000 1.022 158 Y CB 2.206 40.660 38.460 -0.010 0.000 1.292 158 Y HN 0.728 nan 8.280 nan 0.000 0.459 159 E N 2.294 122.577 120.200 0.138 0.000 2.373 159 E HA 0.363 4.710 4.350 -0.005 0.000 0.267 159 E C -1.230 175.436 176.600 0.111 0.000 1.032 159 E CA -0.255 56.208 56.400 0.105 0.000 0.889 159 E CB 0.679 30.414 29.700 0.059 0.000 0.984 159 E HN 0.558 nan 8.360 nan 0.000 0.425 160 L N 5.547 126.835 121.223 0.109 0.000 2.379 160 L HA 0.258 4.595 4.340 -0.005 0.000 0.269 160 L C -1.515 175.395 176.870 0.066 0.000 1.084 160 L CA -1.786 53.095 54.840 0.067 0.000 0.802 160 L CB 0.838 42.924 42.059 0.046 0.000 1.175 160 L HN 0.587 nan 8.230 nan 0.000 0.448 161 P HA -0.167 nan 4.420 nan 0.000 0.216 161 P C -0.504 176.829 177.300 0.055 0.000 1.150 161 P CA 1.229 64.349 63.100 0.034 0.000 0.843 161 P CB 0.183 31.889 31.700 0.010 0.000 0.787 162 Q N -3.073 116.757 119.800 0.049 0.000 2.831 162 Q HA 0.386 4.723 4.340 -0.005 0.000 0.322 162 Q C -0.789 175.219 176.000 0.013 0.000 0.923 162 Q CA -1.186 54.654 55.803 0.062 0.000 0.767 162 Q CB 1.079 29.841 28.738 0.041 0.000 1.469 162 Q HN -0.320 nan 8.270 nan 0.000 0.496 163 K N 0.781 121.141 120.400 -0.066 0.000 2.249 163 K HA 0.271 4.588 4.320 -0.005 0.000 0.280 163 K C -1.035 175.477 176.600 -0.147 0.000 1.033 163 K CA -0.525 55.593 56.287 -0.283 0.000 0.946 163 K CB 0.675 32.825 32.500 -0.583 0.000 1.005 163 K HN 0.564 nan 8.250 nan 0.000 0.469 164 L N 3.660 124.801 121.223 -0.135 0.000 2.295 164 L HA 0.179 4.516 4.340 -0.005 0.000 0.288 164 L C -0.761 176.135 176.870 0.043 0.000 1.079 164 L CA 0.691 55.492 54.840 -0.066 0.000 0.830 164 L CB 0.832 42.808 42.059 -0.138 0.000 1.200 164 L HN 0.522 nan 8.230 nan 0.000 0.438 165 S N 3.749 119.536 115.700 0.146 0.000 2.737 165 S HA 0.883 5.350 4.470 -0.005 0.000 0.269 165 S C -0.440 174.215 174.600 0.092 0.000 1.150 165 S CA 0.224 58.490 58.200 0.109 0.000 1.077 165 S CB 0.307 63.515 63.200 0.013 0.000 1.075 165 S HN 1.169 nan 8.310 nan 0.000 0.476 166 G N 2.000 110.807 108.800 0.013 0.000 2.344 166 G HA2 0.368 4.325 3.960 -0.005 0.000 0.282 166 G HA3 0.368 4.325 3.960 -0.005 0.000 0.282 166 G C -1.951 172.629 174.900 -0.533 0.000 1.281 166 G CA -0.160 44.718 45.100 -0.371 0.000 0.877 166 G HN 0.970 nan 8.290 nan 0.000 0.494 167 V N 0.861 120.386 119.914 -0.649 0.000 2.417 167 V HA 0.684 4.801 4.120 -0.005 0.000 0.291 167 V C -1.041 174.842 176.094 -0.351 0.000 1.024 167 V CA -0.518 61.575 62.300 -0.344 0.000 0.861 167 V CB 0.741 32.505 31.823 -0.099 0.000 0.985 167 V HN 0.590 nan 8.190 nan 0.000 0.436 168 Y N 2.300 122.797 120.300 0.329 0.000 2.562 168 Y HA 0.567 5.114 4.550 -0.006 0.000 0.343 168 Y C 0.201 175.979 175.900 -0.203 0.000 1.025 168 Y CA -1.063 57.079 58.100 0.069 0.000 1.082 168 Y CB 1.752 40.079 38.460 -0.222 0.000 1.264 168 Y HN 0.461 nan 8.280 nan 0.000 0.478 169 K N 1.144 121.177 120.400 -0.611 0.000 2.143 169 K HA 0.476 4.793 4.320 -0.005 0.000 0.272 169 K C -1.519 174.573 176.600 -0.847 0.000 1.001 169 K CA -0.409 55.185 56.287 -1.155 0.000 0.915 169 K CB 0.500 32.154 32.500 -1.410 0.000 1.047 169 K HN 0.759 nan 8.250 nan 0.000 0.458 170 H N 0.734 119.325 119.070 -0.799 0.000 2.894 170 H HA 0.456 5.009 4.556 -0.005 0.000 0.368 170 H C -0.736 174.181 175.328 -0.685 0.000 1.181 170 H CA -0.977 54.613 56.048 -0.764 0.000 1.146 170 H CB 1.480 30.587 29.762 -1.092 0.000 1.839 170 H HN 0.583 nan 8.280 nan 0.000 0.557 171 R N 0.231 120.559 120.500 -0.286 0.000 2.892 171 R HA 0.742 5.079 4.340 -0.005 0.000 0.265 171 R C -1.576 174.622 176.300 -0.170 0.000 1.025 171 R CA -1.022 54.967 56.100 -0.185 0.000 0.982 171 R CB 1.129 31.401 30.300 -0.046 0.000 1.185 171 R HN 0.285 nan 8.270 nan 0.000 0.484 172 V N 1.918 121.747 119.914 -0.141 0.000 2.461 172 V HA 0.302 4.419 4.120 -0.005 0.000 0.275 172 V C 0.879 176.875 176.094 -0.163 0.000 1.047 172 V CA 0.224 62.385 62.300 -0.231 0.000 0.955 172 V CB 0.965 32.640 31.823 -0.247 0.000 0.988 172 V HN 1.032 nan 8.190 nan 0.000 0.471 173 A N 4.592 127.321 122.820 -0.153 0.000 2.115 173 A HA 0.277 4.594 4.320 -0.005 0.000 0.211 173 A C 0.894 178.434 177.584 -0.073 0.000 1.169 173 A CA 0.587 52.570 52.037 -0.090 0.000 0.787 173 A CB 0.275 19.237 19.000 -0.063 0.000 0.858 173 A HN 0.544 nan 8.150 nan 0.000 0.474 174 K N 1.027 121.376 120.400 -0.086 0.000 2.561 174 K HA 0.236 4.553 4.320 -0.005 0.000 0.254 174 K C -2.214 174.364 176.600 -0.036 0.000 0.942 174 K CA -0.535 55.724 56.287 -0.046 0.000 0.818 174 K CB 1.368 33.853 32.500 -0.024 0.000 1.306 174 K HN 0.047 nan 8.250 nan 0.000 0.435 175 D N 1.226 121.617 120.400 -0.015 0.000 2.424 175 D HA 0.171 4.808 4.640 -0.005 0.000 0.244 175 D C -0.283 176.043 176.300 0.044 0.000 1.134 175 D CA 0.945 54.950 54.000 0.010 0.000 0.881 175 D CB 0.984 41.785 40.800 0.002 0.000 1.191 175 D HN 0.423 nan 8.370 nan 0.000 0.445 176 S N 0.581 116.338 115.700 0.096 0.000 2.550 176 S HA 0.250 4.717 4.470 -0.005 0.000 0.270 176 S C 0.905 175.527 174.600 0.037 0.000 1.145 176 S CA -0.551 57.706 58.200 0.095 0.000 0.852 176 S CB 1.225 64.538 63.200 0.189 0.000 1.119 176 S HN 0.177 nan 8.310 nan 0.000 0.465 177 V N 3.149 123.019 119.914 -0.073 0.000 2.688 177 V HA -0.048 4.068 4.120 -0.005 0.000 0.256 177 V C 1.973 177.940 176.094 -0.211 0.000 1.084 177 V CA 1.834 63.978 62.300 -0.260 0.000 1.103 177 V CB -1.313 30.293 31.823 -0.362 0.000 0.688 177 V HN 0.793 nan 8.190 nan 0.000 0.480 178 L N -1.429 119.700 121.223 -0.156 0.000 2.261 178 L HA -0.018 4.319 4.340 -0.005 0.000 0.216 178 L C 1.871 178.390 176.870 -0.584 0.000 1.114 178 L CA 1.586 56.175 54.840 -0.419 0.000 0.777 178 L CB -0.363 41.359 42.059 -0.561 0.000 0.910 178 L HN 0.361 nan 8.230 nan 0.000 0.440 179 F N -1.261 118.619 119.950 -0.116 0.000 2.654 179 F HA 0.233 4.757 4.527 -0.004 0.000 0.303 179 F C 1.262 177.075 175.800 0.022 0.000 1.099 179 F CA -0.715 57.134 58.000 -0.252 0.000 1.270 179 F CB 0.002 38.809 39.000 -0.322 0.000 1.024 179 F HN -0.165 nan 8.300 nan 0.000 0.548 180 R N 0.458 121.022 120.500 0.105 0.000 2.583 180 R HA 0.289 4.626 4.340 -0.005 0.000 0.274 180 R C 1.446 177.902 176.300 0.260 0.000 0.998 180 R CA 1.455 57.619 56.100 0.108 0.000 1.081 180 R CB 0.046 30.308 30.300 -0.063 0.000 0.940 180 R HN 0.494 nan 8.270 nan 0.000 0.413 181 G N 1.872 110.797 108.800 0.209 0.000 2.179 181 G HA2 -0.296 3.661 3.960 -0.005 0.000 0.260 181 G HA3 -0.296 3.661 3.960 -0.005 0.000 0.260 181 G C -0.369 174.641 174.900 0.185 0.000 0.977 181 G CA 0.504 45.709 45.100 0.175 0.000 0.641 181 G HN 0.749 nan 8.290 nan 0.000 0.533 182 H N 1.635 120.795 119.070 0.150 0.000 2.562 182 H HA 0.475 5.027 4.556 -0.006 0.000 0.352 182 H C 0.664 176.091 175.328 0.164 0.000 1.125 182 H CA 0.064 56.222 56.048 0.183 0.000 1.379 182 H CB 0.697 30.605 29.762 0.242 0.000 1.464 182 H HN 0.255 nan 8.280 nan 0.000 0.563 183 D N 1.233 121.800 120.400 0.278 0.000 2.414 183 D HA -0.039 4.597 4.640 -0.005 0.000 0.251 183 D C 0.774 177.159 176.300 0.142 0.000 1.252 183 D CA -0.258 53.859 54.000 0.195 0.000 0.999 183 D CB 0.717 41.644 40.800 0.213 0.000 1.093 183 D HN 0.567 nan 8.370 nan 0.000 0.515 184 D N -0.810 119.560 120.400 -0.049 0.000 2.149 184 D HA -0.076 4.561 4.640 -0.005 0.000 0.198 184 D C 0.019 175.928 176.300 -0.651 0.000 0.990 184 D CA 1.254 55.003 54.000 -0.419 0.000 0.839 184 D CB 0.047 40.457 40.800 -0.650 0.000 0.948 184 D HN 0.210 nan 8.370 nan 0.000 0.460 185 F N -0.776 119.237 119.950 0.105 0.000 2.556 185 F HA 0.425 4.949 4.527 -0.005 0.000 0.314 185 F C -0.214 175.632 175.800 0.077 0.000 1.106 185 F CA -1.434 56.535 58.000 -0.051 0.000 0.911 185 F CB 1.552 40.464 39.000 -0.147 0.000 1.190 185 F HN -0.274 nan 8.300 nan 0.000 0.448 186 F N -0.943 119.073 119.950 0.110 0.000 2.664 186 F HA 0.867 5.391 4.527 -0.005 0.000 0.317 186 F C -1.967 173.810 175.800 -0.040 0.000 1.108 186 F CA -2.030 56.047 58.000 0.129 0.000 0.957 186 F CB 1.169 40.321 39.000 0.253 0.000 1.365 186 F HN 0.334 nan 8.300 nan 0.000 0.475 187 W N 1.040 122.655 121.300 0.525 0.000 2.627 187 W HA 0.828 5.484 4.660 -0.006 0.000 0.339 187 W C -0.723 176.075 176.519 0.465 0.000 1.058 187 W CA -0.800 56.802 57.345 0.427 0.000 1.223 187 W CB 2.142 31.833 29.460 0.385 0.000 1.389 187 W HN 0.820 nan 8.180 nan 0.000 0.541 188 A N 3.250 126.370 122.820 0.500 0.000 2.547 188 A HA 0.786 5.103 4.320 -0.005 0.000 0.297 188 A C -2.981 174.660 177.584 0.095 0.000 1.056 188 A CA -1.755 50.404 52.037 0.204 0.000 0.688 188 A CB 1.384 20.185 19.000 -0.330 0.000 1.282 188 A HN 0.314 nan 8.150 nan 0.000 0.400 189 P HA 0.415 nan 4.420 nan 0.000 0.275 189 P C -0.909 176.304 177.300 -0.145 0.000 1.227 189 P CA 0.242 63.184 63.100 -0.263 0.000 0.781 189 P CB 0.464 31.812 31.700 -0.586 0.000 0.906 190 H N 0.080 119.210 119.070 0.100 0.000 2.768 190 H HA 0.524 5.077 4.556 -0.005 0.000 0.371 190 H C -0.777 174.631 175.328 0.133 0.000 1.151 190 H CA -0.629 55.504 56.048 0.141 0.000 1.165 190 H CB 2.192 32.053 29.762 0.165 0.000 1.722 190 H HN 0.238 nan 8.280 nan 0.000 0.543 191 S N 2.689 118.534 115.700 0.241 0.000 2.397 191 S HA 0.313 4.779 4.470 -0.005 0.000 0.190 191 S C -1.146 173.558 174.600 0.173 0.000 1.100 191 S CA -0.796 57.508 58.200 0.174 0.000 1.150 191 S CB 0.087 63.403 63.200 0.194 0.000 1.302 191 S HN 0.811 nan 8.310 nan 0.000 0.417 192 R N 1.279 121.825 120.500 0.077 0.000 2.709 192 R HA 0.388 4.725 4.340 -0.005 0.000 0.270 192 R C -1.303 174.995 176.300 -0.003 0.000 1.038 192 R CA -0.920 55.251 56.100 0.118 0.000 0.872 192 R CB 0.291 30.720 30.300 0.215 0.000 1.259 192 R HN 0.304 nan 8.270 nan 0.000 0.473 193 Y N -0.099 120.269 120.300 0.115 0.000 2.467 193 Y HA 0.182 4.729 4.550 -0.006 0.000 0.250 193 Y C 0.711 176.654 175.900 0.072 0.000 1.155 193 Y CA 0.700 58.847 58.100 0.078 0.000 1.249 193 Y CB 1.388 39.885 38.460 0.061 0.000 1.146 193 Y HN 0.802 nan 8.280 nan 0.000 0.524 194 T N -1.746 112.949 114.554 0.235 0.000 2.888 194 T HA 0.710 5.057 4.350 -0.005 0.000 0.288 194 T C -0.715 174.081 174.700 0.160 0.000 1.063 194 T CA -0.865 61.342 62.100 0.179 0.000 1.010 194 T CB 2.934 71.900 68.868 0.163 0.000 1.214 194 T HN 0.221 nan 8.240 nan 0.000 0.533 195 E N -0.741 119.558 120.200 0.165 0.000 2.423 195 E HA 0.609 4.955 4.350 -0.005 0.000 0.280 195 E C -1.164 175.562 176.600 0.209 0.000 1.030 195 E CA -1.300 55.193 56.400 0.154 0.000 0.812 195 E CB 1.864 31.617 29.700 0.089 0.000 1.313 195 E HN 0.750 nan 8.360 nan 0.000 0.456 196 V N -1.260 118.755 119.914 0.168 0.000 3.193 196 V HA 0.706 4.823 4.120 -0.005 0.000 0.320 196 V C -0.550 175.619 176.094 0.126 0.000 1.112 196 V CA -0.929 61.484 62.300 0.189 0.000 1.026 196 V CB 1.441 33.333 31.823 0.115 0.000 1.128 196 V HN 0.709 nan 8.190 nan 0.000 0.452 197 K N -0.058 120.414 120.400 0.119 0.000 2.378 197 K HA 0.355 4.671 4.320 -0.005 0.000 0.252 197 K C 0.651 177.254 176.600 0.006 0.000 0.931 197 K CA -0.737 55.564 56.287 0.022 0.000 0.794 197 K CB 2.358 34.830 32.500 -0.047 0.000 1.181 197 K HN 0.570 nan 8.250 nan 0.000 0.425 198 K N 2.113 122.500 120.400 -0.022 0.000 2.107 198 K HA -0.223 4.094 4.320 -0.005 0.000 0.211 198 K C 1.511 178.097 176.600 -0.023 0.000 1.049 198 K CA 2.535 58.806 56.287 -0.026 0.000 0.927 198 K CB -0.315 32.163 32.500 -0.037 0.000 0.714 198 K HN 0.824 nan 8.250 nan 0.000 0.452 199 E N -1.089 119.095 120.200 -0.026 0.000 2.274 199 E HA -0.148 4.199 4.350 -0.005 0.000 0.194 199 E C 1.421 178.024 176.600 0.004 0.000 0.996 199 E CA 1.367 57.755 56.400 -0.020 0.000 0.840 199 E CB -0.145 29.533 29.700 -0.036 0.000 0.772 199 E HN 0.467 nan 8.360 nan 0.000 0.491 200 D N 1.449 121.867 120.400 0.030 0.000 2.144 200 D HA -0.001 4.636 4.640 -0.005 0.000 0.207 200 D C 2.182 178.488 176.300 0.010 0.000 0.970 200 D CA 0.717 54.747 54.000 0.050 0.000 0.853 200 D CB -0.214 40.655 40.800 0.115 0.000 1.007 200 D HN 0.204 nan 8.370 nan 0.000 0.469 201 I N 1.259 121.824 120.570 -0.009 0.000 2.236 201 I HA -0.295 3.872 4.170 -0.005 0.000 0.249 201 I C 1.913 177.996 176.117 -0.056 0.000 1.102 201 I CA 1.240 62.507 61.300 -0.056 0.000 1.365 201 I CB -0.173 37.789 38.000 -0.064 0.000 1.051 201 I HN -0.080 nan 8.210 nan 0.000 0.420 202 D N 0.911 121.290 120.400 -0.035 0.000 2.309 202 D HA -0.168 4.469 4.640 -0.005 0.000 0.212 202 D C 1.810 178.093 176.300 -0.029 0.000 0.968 202 D CA 1.119 55.099 54.000 -0.033 0.000 0.882 202 D CB 0.073 40.858 40.800 -0.025 0.000 0.918 202 D HN 0.270 nan 8.370 nan 0.000 0.503 203 K N -0.807 119.580 120.400 -0.022 0.000 2.444 203 K HA 0.133 4.450 4.320 -0.005 0.000 0.193 203 K C -0.389 176.200 176.600 -0.018 0.000 1.024 203 K CA 0.053 56.332 56.287 -0.014 0.000 1.077 203 K CB 1.435 33.934 32.500 -0.001 0.000 0.833 203 K HN -0.014 nan 8.250 nan 0.000 0.517 204 V N 2.777 122.668 119.914 -0.039 0.000 2.304 204 V HA 0.129 4.246 4.120 -0.005 0.000 0.278 204 V C -2.000 174.052 176.094 -0.070 0.000 1.018 204 V CA -1.559 60.712 62.300 -0.049 0.000 0.814 204 V CB 1.431 33.203 31.823 -0.084 0.000 1.021 204 V HN -0.041 nan 8.190 nan 0.000 0.440 205 P HA -0.113 nan 4.420 nan 0.000 0.218 205 P C 1.482 178.751 177.300 -0.051 0.000 1.149 205 P CA 0.678 63.755 63.100 -0.037 0.000 0.817 205 P CB 0.533 32.224 31.700 -0.017 0.000 0.785 206 E N -0.348 119.820 120.200 -0.053 0.000 2.265 206 E HA -0.078 4.269 4.350 -0.005 0.000 0.196 206 E C 0.409 176.916 176.600 -0.154 0.000 0.996 206 E CA 0.589 56.953 56.400 -0.059 0.000 0.832 206 E CB -0.695 29.024 29.700 0.033 0.000 0.756 206 E HN 0.177 nan 8.360 nan 0.000 0.491 207 L N 0.898 121.982 121.223 -0.232 0.000 2.343 207 L HA 0.444 4.781 4.340 -0.005 0.000 0.275 207 L C -0.065 176.733 176.870 -0.121 0.000 1.056 207 L CA -0.406 54.285 54.840 -0.250 0.000 0.804 207 L CB 1.409 43.247 42.059 -0.368 0.000 1.203 207 L HN -0.021 nan 8.230 nan 0.000 0.440 208 E N 2.519 122.676 120.200 -0.072 0.000 2.290 208 E HA 0.405 4.752 4.350 -0.005 0.000 0.274 208 E C -1.207 175.390 176.600 -0.006 0.000 0.889 208 E CA -0.588 55.792 56.400 -0.033 0.000 0.760 208 E CB 2.877 32.569 29.700 -0.013 0.000 1.206 208 E HN 0.428 nan 8.360 nan 0.000 0.419 209 I N 4.602 125.166 120.570 -0.010 0.000 2.363 209 I HA 0.025 4.192 4.170 -0.005 0.000 0.292 209 I C 1.073 177.195 176.117 0.008 0.000 1.075 209 I CA 0.170 61.474 61.300 0.007 0.000 1.333 209 I CB 0.345 38.342 38.000 -0.006 0.000 1.415 209 I HN 0.518 nan 8.210 nan 0.000 0.502 210 L N 6.136 127.382 121.223 0.039 0.000 2.298 210 L HA 0.372 4.709 4.340 -0.005 0.000 0.209 210 L C 0.919 177.697 176.870 -0.154 0.000 1.084 210 L CA 0.235 55.076 54.840 0.001 0.000 0.816 210 L CB -0.184 41.985 42.059 0.184 0.000 0.967 210 L HN 0.680 nan 8.230 nan 0.000 0.460 211 A N 0.510 123.312 122.820 -0.029 0.000 2.574 211 A HA 0.683 5.000 4.320 -0.005 0.000 0.297 211 A C -1.095 176.590 177.584 0.170 0.000 1.062 211 A CA -0.461 51.577 52.037 0.003 0.000 0.686 211 A CB 1.703 20.765 19.000 0.104 0.000 1.285 211 A HN 0.167 nan 8.150 nan 0.000 0.403 212 E N -0.189 120.086 120.200 0.126 0.000 2.437 212 E HA 0.715 5.061 4.350 -0.005 0.000 0.280 212 E C -1.239 175.338 176.600 -0.040 0.000 1.044 212 E CA -0.637 55.830 56.400 0.112 0.000 0.826 212 E CB 1.603 31.314 29.700 0.017 0.000 1.358 212 E HN 0.870 nan 8.360 nan 0.000 0.459 213 S N -0.258 115.329 115.700 -0.188 0.000 2.541 213 S HA 0.249 4.716 4.470 -0.005 0.000 0.280 213 S C -0.287 174.130 174.600 -0.305 0.000 1.112 213 S CA -0.529 57.420 58.200 -0.418 0.000 0.925 213 S CB 1.613 64.309 63.200 -0.841 0.000 1.067 213 S HN 0.543 nan 8.310 nan 0.000 0.479 214 D N 2.661 122.898 120.400 -0.271 0.000 2.144 214 D HA -0.046 4.591 4.640 -0.005 0.000 0.200 214 D C 1.368 177.532 176.300 -0.227 0.000 0.978 214 D CA 1.326 55.201 54.000 -0.207 0.000 0.833 214 D CB 0.251 40.947 40.800 -0.172 0.000 0.961 214 D HN 0.745 nan 8.370 nan 0.000 0.470 215 E N 0.154 120.191 120.200 -0.272 0.000 2.086 215 E HA 0.051 4.398 4.350 -0.005 0.000 0.190 215 E C 1.760 178.069 176.600 -0.485 0.000 0.975 215 E CA 0.588 56.815 56.400 -0.288 0.000 0.813 215 E CB 0.183 29.795 29.700 -0.148 0.000 0.768 215 E HN 0.111 nan 8.360 nan 0.000 0.457 216 A N 0.598 123.041 122.820 -0.629 0.000 2.220 216 A HA 0.399 4.715 4.320 -0.005 0.000 0.211 216 A C 1.137 178.421 177.584 -0.500 0.000 1.176 216 A CA 0.817 52.362 52.037 -0.820 0.000 0.834 216 A CB -0.016 18.253 19.000 -1.218 0.000 0.868 216 A HN 0.304 nan 8.150 nan 0.000 0.488 217 G N -1.040 107.564 108.800 -0.326 0.000 2.553 217 G HA2 -0.144 3.812 3.960 -0.005 0.000 0.242 217 G HA3 -0.144 3.812 3.960 -0.005 0.000 0.242 217 G C -0.052 174.813 174.900 -0.058 0.000 1.277 217 G CA -0.367 44.630 45.100 -0.171 0.000 0.910 217 G HN 0.898 nan 8.290 nan 0.000 0.576 218 V N 1.374 121.294 119.914 0.010 0.000 2.540 218 V HA 0.306 4.422 4.120 -0.005 0.000 0.297 218 V C 1.102 177.342 176.094 0.243 0.000 1.024 218 V CA 1.467 63.824 62.300 0.095 0.000 1.105 218 V CB 0.864 32.724 31.823 0.061 0.000 0.938 218 V HN 0.835 nan 8.190 nan 0.000 0.482 219 Y N 5.705 126.103 120.300 0.163 0.000 2.472 219 Y HA 0.406 4.953 4.550 -0.005 0.000 0.288 219 Y C 0.543 176.549 175.900 0.177 0.000 1.154 219 Y CA 0.271 58.528 58.100 0.261 0.000 1.238 219 Y CB 0.762 39.437 38.460 0.359 0.000 1.287 219 Y HN 0.327 nan 8.280 nan 0.000 0.524 220 V N 2.179 122.088 119.914 -0.008 0.000 2.531 220 V HA 0.565 4.682 4.120 -0.005 0.000 0.301 220 V C -0.968 175.182 176.094 0.093 0.000 1.034 220 V CA -1.043 61.230 62.300 -0.045 0.000 0.865 220 V CB 1.505 33.341 31.823 0.021 0.000 0.995 220 V HN -0.102 nan 8.190 nan 0.000 0.424 221 V N 2.628 122.622 119.914 0.133 0.000 2.914 221 V HA 1.017 5.134 4.120 -0.005 0.000 0.314 221 V C 0.049 176.291 176.094 0.248 0.000 1.084 221 V CA -0.451 61.938 62.300 0.147 0.000 0.963 221 V CB 1.936 33.815 31.823 0.093 0.000 1.025 221 V HN 1.147 nan 8.190 nan 0.000 0.432 222 A N 2.085 125.008 122.820 0.172 0.000 2.606 222 A HA 0.723 5.040 4.320 -0.005 0.000 0.293 222 A C -0.680 176.953 177.584 0.082 0.000 1.082 222 A CA -0.732 51.399 52.037 0.157 0.000 0.685 222 A CB 1.329 20.383 19.000 0.090 0.000 1.284 222 A HN 0.692 nan 8.150 nan 0.000 0.408 223 N N 0.561 119.313 118.700 0.087 0.000 2.305 223 N HA 0.025 4.762 4.740 -0.005 0.000 0.232 223 N C 1.165 176.681 175.510 0.011 0.000 1.274 223 N CA 0.274 53.345 53.050 0.034 0.000 0.870 223 N CB 0.504 39.011 38.487 0.034 0.000 1.105 223 N HN 0.635 nan 8.380 nan 0.000 0.436 224 K N -0.007 120.393 120.400 -0.000 0.000 2.147 224 K HA -0.099 4.217 4.320 -0.005 0.000 0.205 224 K C 1.518 178.122 176.600 0.006 0.000 1.049 224 K CA 1.440 57.728 56.287 0.002 0.000 0.936 224 K CB -0.080 32.419 32.500 -0.001 0.000 0.722 224 K HN 0.626 nan 8.250 nan 0.000 0.446 225 S N 0.251 115.947 115.700 -0.005 0.000 2.562 225 S HA 0.004 4.471 4.470 -0.005 0.000 0.221 225 S C 0.309 174.901 174.600 -0.013 0.000 0.975 225 S CA 0.171 58.364 58.200 -0.012 0.000 0.918 225 S CB -0.018 63.151 63.200 -0.051 0.000 0.772 225 S HN 0.287 nan 8.310 nan 0.000 0.531 226 E N 0.029 120.224 120.200 -0.007 0.000 3.070 226 E HA -0.203 4.144 4.350 -0.005 0.000 0.285 226 E C 0.814 177.402 176.600 -0.019 0.000 0.972 226 E CA 0.553 56.960 56.400 0.011 0.000 0.915 226 E CB -1.178 28.554 29.700 0.052 0.000 1.466 226 E HN 0.590 nan 8.360 nan 0.000 0.432 227 R N 0.117 120.548 120.500 -0.114 0.000 2.276 227 R HA 0.075 4.411 4.340 -0.005 0.000 0.196 227 R C 0.407 176.639 176.300 -0.114 0.000 0.961 227 R CA 0.655 56.623 56.100 -0.220 0.000 1.024 227 R CB 0.247 30.320 30.300 -0.378 0.000 0.940 227 R HN 0.219 nan 8.270 nan 0.000 0.480 228 Q N 0.648 120.397 119.800 -0.085 0.000 2.292 228 Q HA 0.459 4.796 4.340 -0.005 0.000 0.270 228 Q C -1.308 174.511 176.000 -0.303 0.000 1.024 228 Q CA -0.326 55.390 55.803 -0.144 0.000 0.768 228 Q CB 2.749 31.437 28.738 -0.084 0.000 1.250 228 Q HN 0.056 nan 8.270 nan 0.000 0.447 229 I N 2.659 122.974 120.570 -0.426 0.000 2.466 229 I HA 0.431 4.598 4.170 -0.005 0.000 0.289 229 I C -1.150 174.703 176.117 -0.439 0.000 1.026 229 I CA -0.657 60.437 61.300 -0.344 0.000 1.078 229 I CB 1.181 39.037 38.000 -0.241 0.000 1.249 229 I HN 0.451 nan 8.210 nan 0.000 0.429 230 F N 5.771 125.759 119.950 0.063 0.000 2.402 230 F HA 0.540 5.064 4.527 -0.004 0.000 0.355 230 F C -0.149 175.621 175.800 -0.049 0.000 1.123 230 F CA -0.968 57.056 58.000 0.040 0.000 1.021 230 F CB 1.581 40.566 39.000 -0.026 0.000 1.160 230 F HN -0.015 nan 8.300 nan 0.000 0.451 231 V N 2.224 122.163 119.914 0.041 0.000 2.384 231 V HA 0.233 4.350 4.120 -0.005 0.000 0.287 231 V C 0.645 176.697 176.094 -0.069 0.000 1.020 231 V CA -0.580 61.622 62.300 -0.164 0.000 0.850 231 V CB 1.481 33.137 31.823 -0.278 0.000 0.987 231 V HN 0.915 nan 8.190 nan 0.000 0.436 232 T N 0.641 115.195 114.554 0.002 0.000 3.081 232 T HA 0.258 4.604 4.350 -0.005 0.000 0.250 232 T C 0.857 175.588 174.700 0.051 0.000 1.100 232 T CA 0.550 62.727 62.100 0.128 0.000 1.038 232 T CB 0.367 69.398 68.868 0.271 0.000 0.962 232 T HN 0.767 nan 8.240 nan 0.000 0.516 233 G N -0.473 108.266 108.800 -0.101 0.000 2.971 233 G HA2 0.509 4.466 3.960 -0.005 0.000 0.235 233 G HA3 0.509 4.466 3.960 -0.005 0.000 0.235 233 G C -1.110 173.528 174.900 -0.435 0.000 1.351 233 G CA -0.746 44.064 45.100 -0.483 0.000 1.039 233 G HN 0.412 nan 8.290 nan 0.000 0.563 234 H N 0.906 119.771 119.070 -0.342 0.000 2.348 234 H HA 0.246 4.798 4.556 -0.006 0.000 0.232 234 H C -1.679 173.524 175.328 -0.208 0.000 1.419 234 H CA -1.220 54.583 56.048 -0.409 0.000 1.416 234 H CB 1.929 30.973 29.762 -1.196 0.000 1.510 234 H HN 0.221 nan 8.280 nan 0.000 0.507 235 P HA -0.137 nan 4.420 nan 0.000 0.225 235 P C 1.289 178.845 177.300 0.427 0.000 1.148 235 P CA 0.931 64.218 63.100 0.312 0.000 0.779 235 P CB 0.429 32.297 31.700 0.281 0.000 0.780 236 E N -1.341 119.058 120.200 0.332 0.000 2.481 236 E HA -0.098 4.249 4.350 -0.005 0.000 0.195 236 E C 0.156 177.072 176.600 0.527 0.000 1.047 236 E CA -0.080 56.483 56.400 0.273 0.000 0.867 236 E CB -0.752 29.022 29.700 0.123 0.000 0.858 236 E HN 0.168 nan 8.360 nan 0.000 0.513 237 Y N 2.637 123.185 120.300 0.414 0.000 2.578 237 Y HA 0.006 4.552 4.550 -0.006 0.000 0.339 237 Y C 0.905 177.236 175.900 0.719 0.000 1.231 237 Y CA -0.787 57.556 58.100 0.405 0.000 1.461 237 Y CB 0.185 38.763 38.460 0.197 0.000 1.323 237 Y HN -0.032 nan 8.280 nan 0.000 0.590 238 D N 1.483 122.213 120.400 0.549 0.000 2.377 238 D HA 0.063 4.699 4.640 -0.005 0.000 0.245 238 D C 1.430 177.960 176.300 0.383 0.000 1.196 238 D CA -0.309 53.919 54.000 0.379 0.000 0.962 238 D CB 0.490 41.416 40.800 0.209 0.000 1.127 238 D HN 0.511 nan 8.370 nan 0.000 0.471 239 R N 0.421 120.887 120.500 -0.056 0.000 2.133 239 R HA -0.226 4.111 4.340 -0.005 0.000 0.247 239 R C 1.085 177.375 176.300 -0.017 0.000 1.151 239 R CA 1.714 57.703 56.100 -0.185 0.000 0.971 239 R CB -0.139 29.714 30.300 -0.744 0.000 0.866 239 R HN 0.479 nan 8.270 nan 0.000 0.447 240 Y N -0.147 120.238 120.300 0.142 0.000 2.478 240 Y HA 0.128 4.674 4.550 -0.006 0.000 0.261 240 Y C 2.236 178.161 175.900 0.041 0.000 1.127 240 Y CA 0.702 58.862 58.100 0.101 0.000 1.288 240 Y CB 0.138 38.601 38.460 0.005 0.000 1.084 240 Y HN 0.056 nan 8.280 nan 0.000 0.530 241 T N 0.635 115.248 114.554 0.097 0.000 2.624 241 T HA -0.250 4.097 4.350 -0.005 0.000 0.268 241 T C 2.049 176.631 174.700 -0.197 0.000 1.041 241 T CA 1.735 63.721 62.100 -0.188 0.000 1.159 241 T CB -0.580 67.905 68.868 -0.639 0.000 0.863 241 T HN 0.272 nan 8.240 nan 0.000 0.434 242 L N 0.360 121.436 121.223 -0.244 0.000 2.141 242 L HA -0.051 4.286 4.340 -0.005 0.000 0.209 242 L C 2.930 179.691 176.870 -0.182 0.000 1.094 242 L CA 1.132 55.732 54.840 -0.400 0.000 0.763 242 L CB -0.475 40.946 42.059 -1.064 0.000 0.908 242 L HN 0.186 nan 8.230 nan 0.000 0.437 243 R N 0.331 120.852 120.500 0.035 0.000 2.081 243 R HA -0.182 4.155 4.340 -0.005 0.000 0.235 243 R C 1.752 178.073 176.300 0.035 0.000 1.131 243 R CA 1.990 58.227 56.100 0.228 0.000 0.960 243 R CB -0.164 30.319 30.300 0.304 0.000 0.856 243 R HN 0.315 nan 8.270 nan 0.000 0.436 244 D N 0.612 121.011 120.400 -0.002 0.000 2.097 244 D HA -0.156 4.480 4.640 -0.005 0.000 0.195 244 D C 1.828 178.158 176.300 0.051 0.000 0.989 244 D CA 1.330 55.321 54.000 -0.016 0.000 0.827 244 D CB -0.279 40.499 40.800 -0.035 0.000 0.966 244 D HN 0.417 nan 8.370 nan 0.000 0.456 245 E N -0.361 119.858 120.200 0.032 0.000 2.085 245 E HA -0.228 4.118 4.350 -0.005 0.000 0.194 245 E C 2.051 178.742 176.600 0.151 0.000 0.994 245 E CA 0.822 57.257 56.400 0.058 0.000 0.801 245 E CB -0.273 29.447 29.700 0.032 0.000 0.743 245 E HN 0.368 nan 8.360 nan 0.000 0.453 246 Y N 0.582 120.951 120.300 0.116 0.000 2.114 246 Y HA -0.289 4.258 4.550 -0.006 0.000 0.284 246 Y C 2.112 178.199 175.900 0.312 0.000 1.143 246 Y CA 1.556 59.789 58.100 0.221 0.000 1.135 246 Y CB -0.419 38.241 38.460 0.334 0.000 0.980 246 Y HN 0.023 nan 8.280 nan 0.000 0.499 247 Y N 0.532 120.880 120.300 0.082 0.000 2.207 247 Y HA -0.227 4.320 4.550 -0.005 0.000 0.287 247 Y C 2.771 178.626 175.900 -0.076 0.000 1.156 247 Y CA 1.547 59.634 58.100 -0.023 0.000 1.182 247 Y CB -1.079 37.426 38.460 0.075 0.000 0.979 247 Y HN 0.189 nan 8.280 nan 0.000 0.521 248 R N 0.477 121.054 120.500 0.127 0.000 2.070 248 R HA -0.163 4.174 4.340 -0.005 0.000 0.233 248 R C 1.744 178.039 176.300 -0.009 0.000 1.137 248 R CA 2.161 58.288 56.100 0.044 0.000 0.945 248 R CB -0.313 30.005 30.300 0.030 0.000 0.845 248 R HN 0.146 nan 8.270 nan 0.000 0.430 249 D N 0.480 120.865 120.400 -0.026 0.000 2.117 249 D HA -0.141 4.496 4.640 -0.005 0.000 0.197 249 D C 1.941 178.178 176.300 -0.105 0.000 0.987 249 D CA 1.062 55.035 54.000 -0.046 0.000 0.829 249 D CB -0.127 40.662 40.800 -0.019 0.000 0.961 249 D HN 0.244 nan 8.370 nan 0.000 0.460 250 I N 0.979 121.418 120.570 -0.218 0.000 2.226 250 I HA -0.134 4.033 4.170 -0.005 0.000 0.245 250 I C 2.449 178.480 176.117 -0.143 0.000 1.100 250 I CA 1.144 62.298 61.300 -0.244 0.000 1.374 250 I CB -1.437 36.309 38.000 -0.423 0.000 1.057 250 I HN -0.002 nan 8.210 nan 0.000 0.413 251 G N 0.409 109.142 108.800 -0.112 0.000 2.509 251 G HA2 -0.214 3.743 3.960 -0.005 0.000 0.218 251 G HA3 -0.214 3.743 3.960 -0.005 0.000 0.218 251 G C 1.706 176.577 174.900 -0.047 0.000 1.124 251 G CA 0.084 45.140 45.100 -0.072 0.000 0.776 251 G HN 0.344 nan 8.290 nan 0.000 0.547 252 R N 0.088 120.562 120.500 -0.043 0.000 2.356 252 R HA 0.126 4.462 4.340 -0.005 0.000 0.234 252 R C 0.438 176.721 176.300 -0.028 0.000 0.929 252 R CA -0.173 55.911 56.100 -0.027 0.000 1.084 252 R CB 0.010 30.300 30.300 -0.015 0.000 1.105 252 R HN 0.074 nan 8.270 nan 0.000 0.515 253 N N 0.911 119.587 118.700 -0.041 0.000 2.721 253 N HA -0.194 4.543 4.740 -0.005 0.000 0.249 253 N C -1.078 174.418 175.510 -0.024 0.000 1.072 253 N CA 1.039 54.067 53.050 -0.035 0.000 0.710 253 N CB -1.048 37.423 38.487 -0.025 0.000 0.993 253 N HN 0.271 nan 8.380 nan 0.000 0.547 254 L N 0.268 121.475 121.223 -0.027 0.000 2.307 254 L HA 0.323 4.660 4.340 -0.005 0.000 0.282 254 L C 0.723 177.589 176.870 -0.007 0.000 1.051 254 L CA -0.716 54.119 54.840 -0.007 0.000 0.804 254 L CB 1.019 43.082 42.059 0.006 0.000 1.197 254 L HN -0.230 nan 8.230 nan 0.000 0.431 255 K N 4.215 124.625 120.400 0.017 0.000 2.276 255 K HA 0.567 4.884 4.320 -0.005 0.000 0.285 255 K C -0.411 176.230 176.600 0.068 0.000 1.062 255 K CA -0.345 55.964 56.287 0.035 0.000 0.918 255 K CB 1.734 34.256 32.500 0.037 0.000 1.055 255 K HN 0.496 nan 8.250 nan 0.000 0.477 256 V N -0.500 119.478 119.914 0.106 0.000 3.147 256 V HA 0.579 4.696 4.120 -0.005 0.000 0.306 256 V C -2.670 173.567 176.094 0.239 0.000 1.209 256 V CA -2.127 60.267 62.300 0.156 0.000 1.023 256 V CB 1.663 33.582 31.823 0.160 0.000 1.059 256 V HN 0.567 nan 8.190 nan 0.000 0.435 257 P HA 0.365 nan 4.420 nan 0.000 0.268 257 P C 0.015 177.434 177.300 0.199 0.000 1.204 257 P CA 0.001 63.203 63.100 0.169 0.000 0.768 257 P CB 0.458 32.220 31.700 0.104 0.000 0.842 258 I N 4.708 125.333 120.570 0.092 0.000 2.752 258 I HA -0.014 4.153 4.170 -0.005 0.000 0.289 258 I C -1.651 174.438 176.117 -0.048 0.000 1.197 258 I CA -1.435 59.783 61.300 -0.138 0.000 1.432 258 I CB -0.300 37.656 38.000 -0.074 0.000 1.359 258 I HN 0.211 nan 8.210 nan 0.000 0.571 259 P HA 0.060 nan 4.420 nan 0.000 0.266 259 P C -0.671 176.580 177.300 -0.081 0.000 1.195 259 P CA -0.244 62.787 63.100 -0.115 0.000 0.768 259 P CB 0.556 32.059 31.700 -0.329 0.000 0.838 260 A N 3.167 125.929 122.820 -0.097 0.000 2.401 260 A HA 0.236 4.553 4.320 -0.005 0.000 0.259 260 A C 0.714 178.190 177.584 -0.181 0.000 1.103 260 A CA -0.348 51.632 52.037 -0.095 0.000 0.789 260 A CB -0.572 18.415 19.000 -0.022 0.000 1.035 260 A HN 0.731 nan 8.150 nan 0.000 0.491 261 N N -0.200 118.448 118.700 -0.087 0.000 2.714 261 N HA -0.258 4.478 4.740 -0.005 0.000 0.250 261 N C -0.055 175.380 175.510 -0.125 0.000 1.117 261 N CA 1.911 54.896 53.050 -0.107 0.000 0.719 261 N CB -1.464 36.966 38.487 -0.094 0.000 1.081 261 N HN 0.885 nan 8.380 nan 0.000 0.557 262 Y N -0.242 119.901 120.300 -0.262 0.000 2.576 262 Y HA 0.354 4.901 4.550 -0.006 0.000 0.282 262 Y C 0.262 175.963 175.900 -0.333 0.000 1.139 262 Y CA 0.274 58.158 58.100 -0.360 0.000 1.265 262 Y CB 0.305 38.448 38.460 -0.527 0.000 1.376 262 Y HN -0.051 nan 8.280 nan 0.000 0.511 263 F N 3.437 123.326 119.950 -0.101 0.000 2.404 263 F HA 0.410 4.934 4.527 -0.005 0.000 0.345 263 F C -2.066 173.654 175.800 -0.133 0.000 1.110 263 F CA -3.382 54.514 58.000 -0.173 0.000 1.130 263 F CB 0.230 39.185 39.000 -0.075 0.000 1.129 263 F HN -0.067 nan 8.300 nan 0.000 0.500 264 P HA -0.168 nan 4.420 nan 0.000 0.255 264 P C 0.483 177.802 177.300 0.033 0.000 1.161 264 P CA 0.909 64.016 63.100 0.012 0.000 0.768 264 P CB 0.065 31.762 31.700 -0.004 0.000 0.746 265 N N 3.092 121.801 118.700 0.015 0.000 2.800 265 N HA -0.251 4.486 4.740 -0.005 0.000 0.250 265 N C -0.710 174.817 175.510 0.029 0.000 1.078 265 N CA 0.695 53.753 53.050 0.013 0.000 0.804 265 N CB -0.960 37.528 38.487 0.002 0.000 1.135 265 N HN 0.464 nan 8.380 nan 0.000 0.565 266 D N 0.342 120.784 120.400 0.069 0.000 2.723 266 D HA -0.185 4.452 4.640 -0.005 0.000 0.236 266 D C -0.660 175.653 176.300 0.021 0.000 1.138 266 D CA 1.292 55.351 54.000 0.097 0.000 0.676 266 D CB -1.112 39.723 40.800 0.059 0.000 1.069 266 D HN 0.513 nan 8.370 nan 0.000 0.430 267 D N -0.410 119.978 120.400 -0.020 0.000 2.381 267 D HA 0.240 4.877 4.640 -0.005 0.000 0.235 267 D C -1.666 174.356 176.300 -0.464 0.000 1.068 267 D CA -1.998 51.911 54.000 -0.153 0.000 0.832 267 D CB 1.691 42.445 40.800 -0.076 0.000 1.101 267 D HN -0.080 nan 8.370 nan 0.000 0.515 268 P HA -0.033 nan 4.420 nan 0.000 0.229 268 P C 1.246 178.256 177.300 -0.484 0.000 1.160 268 P CA 0.804 63.133 63.100 -1.285 0.000 0.777 268 P CB 0.123 31.509 31.700 -0.523 0.000 0.814 269 T N -3.939 110.502 114.554 -0.189 0.000 2.985 269 T HA 0.026 4.373 4.350 -0.005 0.000 0.266 269 T C 0.972 175.678 174.700 0.010 0.000 1.076 269 T CA 0.478 62.573 62.100 -0.009 0.000 1.135 269 T CB -0.524 68.334 68.868 -0.017 0.000 0.890 269 T HN -0.099 nan 8.240 nan 0.000 0.480 270 K N 4.022 124.398 120.400 -0.040 0.000 2.339 270 K HA 0.229 4.546 4.320 -0.005 0.000 0.286 270 K C 0.557 177.220 176.600 0.105 0.000 1.050 270 K CA -0.031 56.268 56.287 0.020 0.000 0.956 270 K CB 1.064 33.565 32.500 0.002 0.000 0.990 270 K HN 0.591 nan 8.250 nan 0.000 0.475 271 T N 0.986 115.596 114.554 0.094 0.000 2.918 271 T HA 0.259 4.606 4.350 -0.005 0.000 0.302 271 T C -2.282 172.393 174.700 -0.042 0.000 1.045 271 T CA -1.468 60.696 62.100 0.107 0.000 1.114 271 T CB 0.502 69.428 68.868 0.096 0.000 0.965 271 T HN 0.215 nan 8.240 nan 0.000 0.540 272 P HA 0.408 nan 4.420 nan 0.000 0.277 272 P C -0.415 176.625 177.300 -0.433 0.000 1.240 272 P CA -0.702 62.065 63.100 -0.555 0.000 0.798 272 P CB 0.475 31.384 31.700 -1.317 0.000 0.979 273 I N 2.079 122.428 120.570 -0.369 0.000 2.331 273 I HA 0.165 4.332 4.170 -0.005 0.000 0.292 273 I C 0.200 176.136 176.117 -0.302 0.000 0.998 273 I CA -0.926 60.198 61.300 -0.293 0.000 1.267 273 I CB 1.031 38.891 38.000 -0.232 0.000 1.386 273 I HN 0.170 nan 8.210 nan 0.000 0.476 274 L N 7.520 128.497 121.223 -0.410 0.000 2.325 274 L HA 0.219 4.556 4.340 -0.005 0.000 0.284 274 L C 0.983 177.599 176.870 -0.422 0.000 1.089 274 L CA 0.651 55.106 54.840 -0.642 0.000 0.836 274 L CB 0.631 42.173 42.059 -0.862 0.000 1.184 274 L HN 0.765 nan 8.230 nan 0.000 0.444 275 T N -0.206 114.211 114.554 -0.230 0.000 3.004 275 T HA 0.086 4.433 4.350 -0.005 0.000 0.266 275 T C 0.596 175.508 174.700 0.353 0.000 0.986 275 T CA 0.253 62.367 62.100 0.023 0.000 0.902 275 T CB -0.392 68.383 68.868 -0.155 0.000 1.118 275 T HN 0.724 nan 8.240 nan 0.000 0.522 276 W N -1.736 119.757 121.300 0.321 0.000 2.862 276 W HA 0.575 5.232 4.660 -0.006 0.000 0.376 276 W C 1.361 178.217 176.519 0.563 0.000 1.028 276 W CA -1.604 56.036 57.345 0.492 0.000 1.757 276 W CB -0.377 29.376 29.460 0.489 0.000 1.128 276 W HN 0.064 nan 8.180 nan 0.000 0.566 277 W N 2.341 123.508 121.300 -0.221 0.000 2.355 277 W HA -0.264 4.393 4.660 -0.005 0.000 0.309 277 W C 2.416 179.040 176.519 0.175 0.000 1.206 277 W CA 2.486 59.791 57.345 -0.066 0.000 1.284 277 W CB -0.360 28.967 29.460 -0.221 0.000 1.145 277 W HN 0.069 nan 8.180 nan 0.000 0.502 278 S N -0.356 115.528 115.700 0.308 0.000 2.353 278 S HA -0.387 4.080 4.470 -0.005 0.000 0.222 278 S C 1.527 176.228 174.600 0.169 0.000 1.035 278 S CA 1.929 60.236 58.200 0.178 0.000 1.025 278 S CB -1.321 61.969 63.200 0.150 0.000 0.902 278 S HN 0.509 nan 8.310 nan 0.000 0.440 279 H N 2.824 121.993 119.070 0.165 0.000 2.290 279 H HA 0.101 4.654 4.556 -0.005 0.000 0.298 279 H C 2.190 177.661 175.328 0.238 0.000 1.087 279 H CA 1.900 58.003 56.048 0.093 0.000 1.291 279 H CB -1.055 28.842 29.762 0.225 0.000 1.369 279 H HN 0.420 nan 8.280 nan 0.000 0.492 280 A N 0.025 122.828 122.820 -0.028 0.000 1.917 280 A HA -0.253 4.064 4.320 -0.005 0.000 0.219 280 A C 2.190 179.778 177.584 0.007 0.000 1.182 280 A CA 2.107 54.103 52.037 -0.069 0.000 0.633 280 A CB -1.002 18.026 19.000 0.046 0.000 0.819 280 A HN 0.705 nan 8.150 nan 0.000 0.448 281 H N -0.532 118.490 119.070 -0.079 0.000 2.333 281 H HA 0.089 4.642 4.556 -0.006 0.000 0.302 281 H C 1.965 177.316 175.328 0.038 0.000 1.075 281 H CA 1.559 57.563 56.048 -0.074 0.000 1.348 281 H CB -0.255 29.404 29.762 -0.172 0.000 1.393 281 H HN 0.372 nan 8.280 nan 0.000 0.509 282 L N -0.754 120.561 121.223 0.154 0.000 2.012 282 L HA -0.217 4.120 4.340 -0.005 0.000 0.210 282 L C 2.153 179.130 176.870 0.179 0.000 1.073 282 L CA 1.376 56.304 54.840 0.146 0.000 0.748 282 L CB -0.476 41.624 42.059 0.068 0.000 0.891 282 L HN 0.231 nan 8.230 nan 0.000 0.431 283 F N -0.032 119.918 119.950 -0.000 0.000 2.102 283 F HA -0.244 4.279 4.527 -0.005 0.000 0.298 283 F C 2.124 177.831 175.800 -0.155 0.000 1.105 283 F CA 1.578 59.466 58.000 -0.187 0.000 1.239 283 F CB -0.242 38.502 39.000 -0.426 0.000 0.991 283 F HN -0.132 nan 8.300 nan 0.000 0.474 284 F N -0.197 119.760 119.950 0.012 0.000 2.293 284 F HA -0.099 4.425 4.527 -0.005 0.000 0.297 284 F C 2.583 178.418 175.800 0.060 0.000 1.089 284 F CA 1.261 59.284 58.000 0.037 0.000 1.377 284 F CB -0.963 38.052 39.000 0.025 0.000 1.051 284 F HN -0.160 nan 8.300 nan 0.000 0.511 285 S N 0.449 116.257 115.700 0.179 0.000 2.353 285 S HA -0.214 4.252 4.470 -0.005 0.000 0.222 285 S C 1.816 176.449 174.600 0.055 0.000 1.035 285 S CA 1.572 59.825 58.200 0.089 0.000 1.025 285 S CB -0.507 62.737 63.200 0.074 0.000 0.902 285 S HN 0.370 nan 8.310 nan 0.000 0.440 286 N N 0.316 119.065 118.700 0.082 0.000 2.104 286 N HA -0.131 4.606 4.740 -0.005 0.000 0.190 286 N C 1.207 176.781 175.510 0.108 0.000 1.024 286 N CA 1.110 54.270 53.050 0.183 0.000 0.853 286 N CB -0.525 38.018 38.487 0.093 0.000 1.008 286 N HN 0.580 nan 8.380 nan 0.000 0.424 287 W N 1.919 123.064 121.300 -0.259 0.000 2.335 287 W HA -0.014 4.643 4.660 -0.005 0.000 0.311 287 W C 1.953 178.415 176.519 -0.095 0.000 1.213 287 W CA 1.009 58.195 57.345 -0.265 0.000 1.274 287 W CB -0.631 28.568 29.460 -0.435 0.000 1.148 287 W HN -0.015 nan 8.180 nan 0.000 0.498 288 L N 0.447 121.579 121.223 -0.151 0.000 2.056 288 L HA -0.206 4.131 4.340 -0.005 0.000 0.207 288 L C 2.407 179.145 176.870 -0.221 0.000 1.078 288 L CA 1.838 56.495 54.840 -0.306 0.000 0.749 288 L CB -1.056 40.921 42.059 -0.137 0.000 0.901 288 L HN 0.124 nan 8.230 nan 0.000 0.433 289 N N -0.430 118.158 118.700 -0.186 0.000 2.132 289 N HA -0.193 4.544 4.740 -0.005 0.000 0.187 289 N C 1.806 177.171 175.510 -0.241 0.000 1.038 289 N CA 1.725 54.618 53.050 -0.262 0.000 0.846 289 N CB -0.206 38.004 38.487 -0.462 0.000 1.012 289 N HN 0.176 nan 8.380 nan 0.000 0.429 290 Y N -0.479 119.802 120.300 -0.030 0.000 2.347 290 Y HA 0.179 4.726 4.550 -0.004 0.000 0.294 290 Y C 2.425 178.301 175.900 -0.040 0.000 1.117 290 Y CA 0.457 58.543 58.100 -0.024 0.000 1.184 290 Y CB -0.364 38.084 38.460 -0.020 0.000 1.047 290 Y HN 0.194 nan 8.280 nan 0.000 0.546 291 C N -0.754 118.590 119.300 0.073 0.000 2.563 291 C HA 0.193 4.650 4.460 -0.005 0.000 0.268 291 C C 2.154 177.144 174.990 -0.001 0.000 1.365 291 C CA 0.432 59.487 59.018 0.062 0.000 1.754 291 C CB -0.933 26.877 27.740 0.117 0.000 1.932 291 C HN 0.463 nan 8.230 nan 0.000 0.536 292 I N -2.142 118.325 120.570 -0.172 0.000 3.674 292 I HA 0.073 4.240 4.170 -0.005 0.000 0.248 292 I C 2.029 178.004 176.117 -0.238 0.000 1.134 292 I CA 0.187 61.342 61.300 -0.242 0.000 1.519 292 I CB -0.653 37.108 38.000 -0.399 0.000 1.598 292 I HN 0.092 nan 8.210 nan 0.000 0.442 293 Y N 2.543 122.675 120.300 -0.280 0.000 2.165 293 Y HA -0.230 4.317 4.550 -0.006 0.000 0.286 293 Y C 2.073 177.844 175.900 -0.215 0.000 1.155 293 Y CA 1.795 59.752 58.100 -0.240 0.000 1.164 293 Y CB -0.216 38.113 38.460 -0.220 0.000 0.978 293 Y HN 0.200 nan 8.280 nan 0.000 0.513 294 Q N -0.195 119.423 119.800 -0.302 0.000 2.373 294 Q HA 0.033 4.369 4.340 -0.005 0.000 0.206 294 Q C 1.052 176.883 176.000 -0.281 0.000 0.942 294 Q CA 0.425 56.024 55.803 -0.341 0.000 0.953 294 Q CB 0.217 28.886 28.738 -0.115 0.000 1.022 294 Q HN 0.522 nan 8.270 nan 0.000 0.502 295 K N -1.104 119.084 120.400 -0.353 0.000 2.603 295 K HA 0.178 4.495 4.320 -0.005 0.000 0.205 295 K C -0.216 175.980 176.600 -0.674 0.000 1.500 295 K CA 0.422 56.478 56.287 -0.386 0.000 1.059 295 K CB 1.616 33.980 32.500 -0.226 0.000 1.416 295 K HN -0.057 nan 8.250 nan 0.000 0.562 296 T N 0.000 114.075 114.554 -0.798 0.000 3.816 296 T HA 0.000 4.347 4.350 -0.005 0.000 0.228 296 T CA 0.000 61.661 62.100 -0.732 0.000 1.349 296 T CB 0.000 68.459 68.868 -0.681 0.000 0.612 296 T HN 0.000 nan 8.240 nan 0.000 0.658