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 1jiv_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKIAIINMGN NVINFKTVPS SETIYLFKVI SEMGLNVDII SLKNGVYTKS DATA SEQUENCE FDEVDVNDYD RLIVVNSSIN FFGGKPNLAI LSAQKFMAKY KSKIYYLFTD DATA SEQUENCE IRLPFSQSWP NVKNRPWAYL YTEEELLIKS PIKVISQGIN LDIAKAAHKK DATA SEQUENCE VDNVIEFEYF PIEQYKIHMN DFQLSKPTKK TLDVIYGGSF RSGQRESKMV DATA SEQUENCE EFLFDTGLNI EFFGNAREKQ FKNPKYPWTK APVFTGKIPM NMVSEKNSQA DATA SEQUENCE IAALIIGDKN YNDNFITLRV WETMASDAVM LIDEEFDTKH RIINDARFYV DATA SEQUENCE NNRAELIDRV NELKHSDVLR KEMLSIQHDI LNKTRAKKAE WQDAFKKAID DATA SEQUENCE L 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.337 176.300 0.062 0.000 1.140 1 M CA 0.000 55.322 55.300 0.036 0.000 0.988 1 M CB 0.000 32.615 32.600 0.026 0.000 1.302 2 K N 5.270 125.728 120.400 0.096 0.000 2.426 2 K HA 0.780 5.116 4.320 0.028 0.000 0.254 2 K C -1.259 175.534 176.600 0.322 0.000 0.936 2 K CA -0.597 55.799 56.287 0.181 0.000 0.801 2 K CB 2.356 34.907 32.500 0.084 0.000 1.139 2 K HN 0.677 nan 8.250 nan 0.000 0.424 3 I N 2.034 122.781 120.570 0.295 0.000 2.493 3 I HA 0.481 4.668 4.170 0.028 0.000 0.298 3 I C -0.406 175.774 176.117 0.105 0.000 0.998 3 I CA -0.863 60.561 61.300 0.206 0.000 1.137 3 I CB 1.953 40.019 38.000 0.110 0.000 1.310 3 I HN 0.628 nan 8.210 nan 0.000 0.445 4 A N 6.500 129.248 122.820 -0.120 0.000 2.331 4 A HA 0.785 5.122 4.320 0.028 0.000 0.320 4 A C -1.124 176.385 177.584 -0.125 0.000 1.138 4 A CA -0.430 51.381 52.037 -0.378 0.000 0.790 4 A CB 1.288 19.767 19.000 -0.868 0.000 1.206 4 A HN 0.561 nan 8.150 nan 0.000 0.470 5 I N 3.380 123.908 120.570 -0.069 0.000 2.465 5 I HA 0.744 4.930 4.170 0.028 0.000 0.291 5 I C -0.616 175.489 176.117 -0.020 0.000 1.014 5 I CA -1.056 60.247 61.300 0.004 0.000 1.093 5 I CB 1.381 39.416 38.000 0.058 0.000 1.267 5 I HN 0.692 nan 8.210 nan 0.000 0.431 6 I N 4.185 124.779 120.570 0.040 0.000 3.074 6 I HA 0.595 4.781 4.170 0.028 0.000 0.310 6 I C -1.498 174.674 176.117 0.092 0.000 1.153 6 I CA -0.877 60.457 61.300 0.056 0.000 0.993 6 I CB 2.236 40.353 38.000 0.194 0.000 1.237 6 I HN 0.560 nan 8.210 nan 0.000 0.443 7 N N 4.075 122.831 118.700 0.093 0.000 2.419 7 N HA 0.289 5.046 4.740 0.028 0.000 0.277 7 N C 0.109 175.722 175.510 0.173 0.000 1.006 7 N CA -0.524 52.591 53.050 0.107 0.000 0.923 7 N CB 2.107 40.633 38.487 0.066 0.000 1.140 7 N HN 0.986 nan 8.380 nan 0.000 0.488 8 M N 2.578 122.296 119.600 0.198 0.000 2.460 8 M HA 0.061 4.558 4.480 0.028 0.000 0.263 8 M C 0.832 177.244 176.300 0.187 0.000 1.071 8 M CA 1.383 56.824 55.300 0.234 0.000 1.096 8 M CB 0.203 33.004 32.600 0.334 0.000 1.408 8 M HN 0.672 nan 8.290 nan 0.000 0.463 9 G N -0.354 108.542 108.800 0.160 0.000 4.385 9 G HA2 0.219 4.196 3.960 0.028 0.000 0.283 9 G HA3 0.219 4.196 3.960 0.028 0.000 0.283 9 G C -1.113 173.860 174.900 0.121 0.000 1.020 9 G CA -0.491 44.688 45.100 0.132 0.000 0.790 9 G HN 0.387 nan 8.290 nan 0.000 0.420 10 N N 0.155 118.922 118.700 0.111 0.000 2.277 10 N HA 0.338 5.095 4.740 0.028 0.000 0.286 10 N C -1.179 174.366 175.510 0.059 0.000 1.140 10 N CA -0.826 52.272 53.050 0.080 0.000 0.799 10 N CB 1.408 39.934 38.487 0.065 0.000 1.596 10 N HN 0.021 nan 8.380 nan 0.000 0.473 11 N N 0.209 118.932 118.700 0.037 0.000 2.508 11 N HA 0.267 5.023 4.740 0.028 0.000 0.264 11 N C -1.377 174.109 175.510 -0.041 0.000 1.216 11 N CA -0.053 53.000 53.050 0.005 0.000 0.943 11 N CB 0.654 39.141 38.487 0.001 0.000 1.113 11 N HN 0.243 nan 8.380 nan 0.000 0.447 12 V N 5.007 124.868 119.914 -0.088 0.000 2.409 12 V HA 0.419 4.556 4.120 0.028 0.000 0.291 12 V C 0.728 176.735 176.094 -0.144 0.000 1.020 12 V CA -0.343 61.875 62.300 -0.137 0.000 0.848 12 V CB 1.039 32.757 31.823 -0.175 0.000 0.990 12 V HN 0.709 nan 8.190 nan 0.000 0.430 13 I N 2.860 123.342 120.570 -0.146 0.000 3.680 13 I HA 0.268 4.454 4.170 0.028 0.000 0.261 13 I C 0.586 176.644 176.117 -0.099 0.000 1.121 13 I CA 0.133 61.373 61.300 -0.100 0.000 1.429 13 I CB 0.838 38.797 38.000 -0.069 0.000 1.719 13 I HN 0.770 nan 8.210 nan 0.000 0.413 14 N N -0.092 118.488 118.700 -0.201 0.000 3.662 14 N HA 0.245 5.001 4.740 0.028 0.000 0.343 14 N C -0.433 174.729 175.510 -0.581 0.000 1.583 14 N CA -0.563 52.270 53.050 -0.361 0.000 0.710 14 N CB 0.086 38.554 38.487 -0.032 0.000 2.746 14 N HN -0.099 nan 8.380 nan 0.000 0.577 15 F N 0.050 119.951 119.950 -0.081 0.000 2.660 15 F HA 0.461 5.001 4.527 0.022 0.000 0.302 15 F C 1.447 177.236 175.800 -0.017 0.000 1.103 15 F CA -0.299 57.650 58.000 -0.084 0.000 1.340 15 F CB 0.115 39.060 39.000 -0.092 0.000 1.048 15 F HN 0.244 nan 8.300 nan 0.000 0.551 16 K N 0.054 120.503 120.400 0.082 0.000 2.288 16 K HA -0.014 4.322 4.320 0.028 0.000 0.201 16 K C 0.935 177.572 176.600 0.063 0.000 1.048 16 K CA 1.080 57.412 56.287 0.075 0.000 0.956 16 K CB -0.077 32.450 32.500 0.045 0.000 0.746 16 K HN 0.262 nan 8.250 nan 0.000 0.461 17 T N -3.571 111.005 114.554 0.038 0.000 2.907 17 T HA 0.273 4.639 4.350 0.028 0.000 0.292 17 T C 1.163 175.903 174.700 0.066 0.000 1.043 17 T CA -1.037 61.091 62.100 0.047 0.000 1.003 17 T CB 1.958 70.838 68.868 0.020 0.000 1.084 17 T HN -0.243 nan 8.240 nan 0.000 0.483 18 V N 2.236 122.208 119.914 0.096 0.000 2.261 18 V HA -0.023 4.114 4.120 0.028 0.000 0.246 18 V C -0.275 175.889 176.094 0.117 0.000 1.047 18 V CA 1.609 63.989 62.300 0.133 0.000 1.015 18 V CB -1.544 30.364 31.823 0.142 0.000 0.642 18 V HN 0.810 nan 8.190 nan 0.000 0.446 19 P HA -0.160 nan 4.420 nan 0.000 0.216 19 P C 2.007 179.317 177.300 0.017 0.000 1.150 19 P CA 2.042 65.186 63.100 0.074 0.000 0.837 19 P CB -0.024 31.720 31.700 0.072 0.000 0.786 20 S N -0.506 115.174 115.700 -0.035 0.000 2.355 20 S HA -0.097 4.390 4.470 0.028 0.000 0.222 20 S C 2.205 176.661 174.600 -0.239 0.000 1.031 20 S CA 1.647 59.762 58.200 -0.143 0.000 0.993 20 S CB -0.932 62.166 63.200 -0.170 0.000 0.859 20 S HN 0.079 nan 8.310 nan 0.000 0.453 21 S N 1.333 116.936 115.700 -0.160 0.000 2.359 21 S HA -0.136 4.350 4.470 0.028 0.000 0.224 21 S C 1.790 176.384 174.600 -0.010 0.000 1.035 21 S CA 1.618 59.730 58.200 -0.147 0.000 1.018 21 S CB -0.539 62.796 63.200 0.225 0.000 0.876 21 S HN 0.638 nan 8.310 nan 0.000 0.448 22 E N 0.374 120.679 120.200 0.174 0.000 2.085 22 E HA -0.123 4.244 4.350 0.028 0.000 0.194 22 E C 2.187 178.803 176.600 0.028 0.000 0.994 22 E CA 1.585 58.125 56.400 0.234 0.000 0.801 22 E CB -0.289 29.555 29.700 0.239 0.000 0.743 22 E HN 0.450 nan 8.360 nan 0.000 0.453 23 T N 1.112 115.648 114.554 -0.031 0.000 2.777 23 T HA -0.095 4.272 4.350 0.028 0.000 0.266 23 T C 1.971 176.622 174.700 -0.082 0.000 1.040 23 T CA 0.817 62.881 62.100 -0.061 0.000 1.141 23 T CB -0.142 68.679 68.868 -0.078 0.000 0.868 23 T HN 0.105 nan 8.240 nan 0.000 0.444 24 I N -0.184 120.259 120.570 -0.211 0.000 2.315 24 I HA -0.156 4.030 4.170 0.028 0.000 0.248 24 I C 2.134 178.243 176.117 -0.014 0.000 1.117 24 I CA 1.326 62.479 61.300 -0.246 0.000 1.404 24 I CB -0.328 37.193 38.000 -0.798 0.000 1.071 24 I HN 0.194 nan 8.210 nan 0.000 0.419 25 Y N 0.609 120.894 120.300 -0.025 0.000 2.200 25 Y HA -0.175 4.390 4.550 0.026 0.000 0.290 25 Y C 2.355 178.107 175.900 -0.247 0.000 1.137 25 Y CA 1.185 59.242 58.100 -0.072 0.000 1.163 25 Y CB -0.648 37.755 38.460 -0.095 0.000 0.988 25 Y HN 0.067 nan 8.280 nan 0.000 0.518 26 L N -1.577 119.530 121.223 -0.192 0.000 2.056 26 L HA -0.227 4.130 4.340 0.028 0.000 0.207 26 L C 2.371 179.194 176.870 -0.077 0.000 1.078 26 L CA 1.394 56.096 54.840 -0.230 0.000 0.749 26 L CB -0.719 41.226 42.059 -0.189 0.000 0.901 26 L HN 0.227 nan 8.230 nan 0.000 0.433 27 F N 1.045 120.930 119.950 -0.109 0.000 2.095 27 F HA -0.262 4.273 4.527 0.013 0.000 0.298 27 F C 2.392 178.178 175.800 -0.023 0.000 1.104 27 F CA 1.697 59.659 58.000 -0.063 0.000 1.232 27 F CB -0.265 38.696 39.000 -0.065 0.000 0.987 27 F HN -0.142 nan 8.300 nan 0.000 0.475 28 K N 0.075 120.256 120.400 -0.365 0.000 2.026 28 K HA -0.149 4.188 4.320 0.028 0.000 0.208 28 K C 2.210 178.665 176.600 -0.242 0.000 1.048 28 K CA 1.545 57.595 56.287 -0.395 0.000 0.929 28 K CB -0.849 31.645 32.500 -0.010 0.000 0.713 28 K HN 0.294 nan 8.250 nan 0.000 0.439 29 V N 1.802 121.652 119.914 -0.107 0.000 2.490 29 V HA -0.211 3.926 4.120 0.028 0.000 0.250 29 V C 1.916 177.937 176.094 -0.120 0.000 1.061 29 V CA 1.393 63.673 62.300 -0.033 0.000 1.064 29 V CB -0.255 31.633 31.823 0.108 0.000 0.670 29 V HN 0.233 nan 8.190 nan 0.000 0.461 30 I N -0.219 120.219 120.570 -0.220 0.000 2.286 30 I HA -0.126 4.060 4.170 0.028 0.000 0.245 30 I C 2.732 178.752 176.117 -0.162 0.000 1.104 30 I CA 2.008 63.179 61.300 -0.214 0.000 1.397 30 I CB -1.737 36.168 38.000 -0.158 0.000 1.072 30 I HN 0.378 nan 8.210 nan 0.000 0.417 31 S N 0.754 116.292 115.700 -0.270 0.000 2.370 31 S HA -0.211 4.276 4.470 0.028 0.000 0.226 31 S C 1.761 176.276 174.600 -0.142 0.000 1.033 31 S CA 1.454 59.504 58.200 -0.250 0.000 1.011 31 S CB -0.222 62.677 63.200 -0.503 0.000 0.852 31 S HN 0.493 nan 8.310 nan 0.000 0.457 32 E N 0.010 120.131 120.200 -0.131 0.000 2.472 32 E HA 0.004 4.370 4.350 0.028 0.000 0.200 32 E C 1.483 178.065 176.600 -0.030 0.000 1.046 32 E CA 0.502 56.866 56.400 -0.060 0.000 0.871 32 E CB -0.122 29.558 29.700 -0.033 0.000 0.806 32 E HN 0.569 nan 8.360 nan 0.000 0.533 33 M N -0.600 118.977 119.600 -0.039 0.000 2.561 33 M HA 0.078 4.575 4.480 0.028 0.000 0.238 33 M C 0.822 177.113 176.300 -0.015 0.000 1.131 33 M CA 0.346 55.636 55.300 -0.018 0.000 1.046 33 M CB 0.681 33.268 32.600 -0.022 0.000 1.532 33 M HN 0.253 nan 8.290 nan 0.000 0.497 34 G N 1.446 110.234 108.800 -0.020 0.000 2.142 34 G HA2 -0.215 3.762 3.960 0.028 0.000 0.225 34 G HA3 -0.215 3.762 3.960 0.028 0.000 0.225 34 G C -0.307 174.589 174.900 -0.006 0.000 1.015 34 G CA -0.290 44.803 45.100 -0.011 0.000 0.716 34 G HN 0.405 nan 8.290 nan 0.000 0.508 35 L N -0.010 121.206 121.223 -0.010 0.000 2.342 35 L HA 0.517 4.873 4.340 0.028 0.000 0.271 35 L C -0.124 176.759 176.870 0.022 0.000 1.008 35 L CA -1.280 53.564 54.840 0.007 0.000 0.818 35 L CB 1.479 43.544 42.059 0.011 0.000 1.296 35 L HN -0.016 nan 8.230 nan 0.000 0.427 36 N N 1.915 120.647 118.700 0.053 0.000 2.408 36 N HA 0.372 5.128 4.740 0.028 0.000 0.257 36 N C -0.994 174.598 175.510 0.137 0.000 1.064 36 N CA -0.048 53.056 53.050 0.090 0.000 0.952 36 N CB 1.822 40.365 38.487 0.092 0.000 1.093 36 N HN 0.173 nan 8.380 nan 0.000 0.490 37 V N 1.665 121.687 119.914 0.180 0.000 2.789 37 V HA 0.401 4.537 4.120 0.028 0.000 0.311 37 V C -0.576 175.729 176.094 0.352 0.000 1.073 37 V CA -0.942 61.505 62.300 0.246 0.000 0.921 37 V CB 2.652 34.611 31.823 0.227 0.000 1.009 37 V HN 0.438 nan 8.190 nan 0.000 0.426 38 D N 2.766 123.291 120.400 0.209 0.000 2.481 38 D HA 0.603 5.260 4.640 0.028 0.000 0.244 38 D C -0.654 175.589 176.300 -0.094 0.000 1.057 38 D CA -0.236 53.803 54.000 0.065 0.000 0.848 38 D CB 2.809 43.663 40.800 0.091 0.000 1.388 38 D HN 0.367 nan 8.370 nan 0.000 0.475 39 I N 2.482 122.896 120.570 -0.259 0.000 2.331 39 I HA 0.240 4.427 4.170 0.028 0.000 0.292 39 I C -0.130 175.787 176.117 -0.333 0.000 0.998 39 I CA -0.640 60.485 61.300 -0.291 0.000 1.267 39 I CB 1.046 38.806 38.000 -0.400 0.000 1.386 39 I HN 0.069 nan 8.210 nan 0.000 0.476 40 I N 5.275 125.611 120.570 -0.390 0.000 2.377 40 I HA 0.456 4.643 4.170 0.028 0.000 0.293 40 I C 0.202 175.739 176.117 -0.967 0.000 0.987 40 I CA 0.056 60.969 61.300 -0.645 0.000 1.185 40 I CB 1.190 38.759 38.000 -0.719 0.000 1.341 40 I HN 0.545 nan 8.210 nan 0.000 0.455 41 S N 4.089 119.121 115.700 -1.114 0.000 2.903 41 S HA 0.591 5.078 4.470 0.028 0.000 0.314 41 S C 1.051 175.077 174.600 -0.956 0.000 1.177 41 S CA -0.586 56.993 58.200 -1.035 0.000 0.859 41 S CB 0.986 63.917 63.200 -0.447 0.000 1.265 41 S HN 0.537 nan 8.310 nan 0.000 0.584 42 L N 0.631 121.659 121.223 -0.325 0.000 2.046 42 L HA 0.067 4.423 4.340 0.028 0.000 0.208 42 L C 0.585 177.399 176.870 -0.092 0.000 1.077 42 L CA 1.359 56.170 54.840 -0.048 0.000 0.747 42 L CB -0.326 41.758 42.059 0.042 0.000 0.896 42 L HN 0.419 nan 8.230 nan 0.000 0.432 43 K N -0.947 119.367 120.400 -0.143 0.000 2.466 43 K HA 0.258 4.595 4.320 0.028 0.000 0.260 43 K C -0.892 175.621 176.600 -0.145 0.000 1.011 43 K CA -0.884 55.337 56.287 -0.110 0.000 0.871 43 K CB 1.760 34.220 32.500 -0.067 0.000 1.404 43 K HN -0.188 nan 8.250 nan 0.000 0.450 44 N N -0.534 118.099 118.700 -0.112 0.000 2.518 44 N HA 0.368 5.125 4.740 0.028 0.000 0.266 44 N C -0.554 174.888 175.510 -0.112 0.000 1.196 44 N CA 0.411 53.392 53.050 -0.116 0.000 0.947 44 N CB 0.797 39.235 38.487 -0.082 0.000 1.098 44 N HN 0.659 nan 8.380 nan 0.000 0.450 45 G N 0.161 108.882 108.800 -0.132 0.000 2.682 45 G HA2 0.186 4.163 3.960 0.028 0.000 0.303 45 G HA3 0.186 4.163 3.960 0.028 0.000 0.303 45 G C 0.465 175.256 174.900 -0.182 0.000 1.341 45 G CA -0.567 44.454 45.100 -0.132 0.000 0.784 45 G HN 0.403 nan 8.290 nan 0.000 0.497 46 V N -0.465 119.307 119.914 -0.237 0.000 2.324 46 V HA -0.169 3.967 4.120 0.028 0.000 0.250 46 V C 1.953 177.708 176.094 -0.566 0.000 1.060 46 V CA 1.929 63.974 62.300 -0.424 0.000 1.042 46 V CB -0.697 30.768 31.823 -0.597 0.000 0.650 46 V HN 0.592 nan 8.190 nan 0.000 0.450 47 Y N -0.056 120.116 120.300 -0.214 0.000 2.458 47 Y HA 0.277 4.842 4.550 0.025 0.000 0.256 47 Y C 1.085 176.728 175.900 -0.427 0.000 1.159 47 Y CA 0.232 58.125 58.100 -0.345 0.000 1.261 47 Y CB 0.112 38.339 38.460 -0.388 0.000 1.119 47 Y HN 0.415 nan 8.280 nan 0.000 0.524 48 T N -2.675 111.751 114.554 -0.213 0.000 2.865 48 T HA 0.635 5.002 4.350 0.028 0.000 0.294 48 T C -0.893 173.682 174.700 -0.209 0.000 1.119 48 T CA -1.109 60.842 62.100 -0.249 0.000 1.007 48 T CB 2.903 71.614 68.868 -0.262 0.000 1.225 48 T HN -0.115 nan 8.240 nan 0.000 0.515 49 K N 0.874 121.138 120.400 -0.228 0.000 2.328 49 K HA 0.655 4.992 4.320 0.028 0.000 0.246 49 K C -0.084 176.356 176.600 -0.266 0.000 0.955 49 K CA -0.901 55.283 56.287 -0.172 0.000 0.817 49 K CB 2.099 34.544 32.500 -0.092 0.000 1.208 49 K HN 0.879 nan 8.250 nan 0.000 0.432 50 S N 0.488 116.070 115.700 -0.198 0.000 2.601 50 S HA 0.192 4.678 4.470 0.028 0.000 0.271 50 S C 0.906 175.369 174.600 -0.228 0.000 1.305 50 S CA -0.443 57.614 58.200 -0.239 0.000 1.022 50 S CB 0.252 63.396 63.200 -0.094 0.000 0.940 50 S HN 0.474 nan 8.310 nan 0.000 0.525 51 F N 1.087 120.919 119.950 -0.197 0.000 2.126 51 F HA -0.043 4.503 4.527 0.031 0.000 0.299 51 F C 2.123 177.913 175.800 -0.016 0.000 1.096 51 F CA 1.496 59.325 58.000 -0.285 0.000 1.255 51 F CB -0.718 38.117 39.000 -0.274 0.000 0.997 51 F HN 0.523 nan 8.300 nan 0.000 0.479 52 D N -0.053 120.469 120.400 0.203 0.000 2.178 52 D HA -0.161 4.496 4.640 0.028 0.000 0.202 52 D C 2.077 178.457 176.300 0.134 0.000 0.974 52 D CA 1.387 55.486 54.000 0.166 0.000 0.841 52 D CB -0.496 40.376 40.800 0.118 0.000 0.953 52 D HN 0.559 nan 8.370 nan 0.000 0.478 53 E N 0.574 120.831 120.200 0.096 0.000 2.427 53 E HA -0.029 4.338 4.350 0.028 0.000 0.196 53 E C 0.912 177.585 176.600 0.121 0.000 1.028 53 E CA 0.246 56.695 56.400 0.083 0.000 0.864 53 E CB 0.131 29.855 29.700 0.041 0.000 0.813 53 E HN 0.203 nan 8.360 nan 0.000 0.514 54 V N -2.037 117.991 119.914 0.190 0.000 3.166 54 V HA 0.473 4.610 4.120 0.028 0.000 0.317 54 V C -0.907 175.390 176.094 0.338 0.000 1.136 54 V CA -1.121 61.341 62.300 0.271 0.000 1.035 54 V CB 1.993 34.056 31.823 0.400 0.000 1.110 54 V HN -0.029 nan 8.190 nan 0.000 0.450 55 D N 0.706 121.298 120.400 0.319 0.000 2.505 55 D HA 0.280 4.937 4.640 0.028 0.000 0.250 55 D C 0.646 177.115 176.300 0.281 0.000 1.164 55 D CA -0.265 53.888 54.000 0.255 0.000 0.870 55 D CB 2.291 43.170 40.800 0.133 0.000 1.160 55 D HN 0.441 nan 8.370 nan 0.000 0.549 56 V N 3.583 123.606 119.914 0.181 0.000 2.370 56 V HA -0.278 3.858 4.120 0.028 0.000 0.252 56 V C 1.486 177.750 176.094 0.283 0.000 1.068 56 V CA 1.862 64.165 62.300 0.006 0.000 1.061 56 V CB -0.173 31.186 31.823 -0.774 0.000 0.656 56 V HN 0.500 nan 8.190 nan 0.000 0.455 57 N N 0.031 118.849 118.700 0.196 0.000 2.521 57 N HA -0.061 4.695 4.740 0.028 0.000 0.188 57 N C 0.899 176.479 175.510 0.117 0.000 1.146 57 N CA 0.833 53.989 53.050 0.176 0.000 0.893 57 N CB -0.093 38.416 38.487 0.035 0.000 0.975 57 N HN 0.574 nan 8.380 nan 0.000 0.451 58 D N -0.555 119.886 120.400 0.067 0.000 2.348 58 D HA -0.007 4.649 4.640 0.028 0.000 0.211 58 D C -0.061 176.130 176.300 -0.181 0.000 0.998 58 D CA 0.414 54.356 54.000 -0.097 0.000 0.873 58 D CB 0.148 40.822 40.800 -0.210 0.000 0.925 58 D HN 0.207 nan 8.370 nan 0.000 0.524 59 Y N 0.973 121.362 120.300 0.149 0.000 2.320 59 Y HA 0.147 4.709 4.550 0.021 0.000 0.324 59 Y C 1.540 177.563 175.900 0.205 0.000 1.190 59 Y CA -0.478 57.710 58.100 0.147 0.000 1.215 59 Y CB 1.073 39.596 38.460 0.106 0.000 1.221 59 Y HN -0.198 nan 8.280 nan 0.000 0.486 60 D N 1.454 122.029 120.400 0.292 0.000 2.305 60 D HA 0.020 4.676 4.640 0.028 0.000 0.206 60 D C 0.218 176.690 176.300 0.286 0.000 0.974 60 D CA 0.993 55.130 54.000 0.229 0.000 0.871 60 D CB 0.518 41.395 40.800 0.127 0.000 0.947 60 D HN 0.359 nan 8.370 nan 0.000 0.516 61 R N 0.553 121.218 120.500 0.274 0.000 2.584 61 R HA 0.393 4.750 4.340 0.028 0.000 0.276 61 R C -1.408 174.938 176.300 0.077 0.000 1.046 61 R CA -0.826 55.412 56.100 0.230 0.000 0.906 61 R CB 2.187 32.523 30.300 0.059 0.000 1.215 61 R HN -0.036 nan 8.270 nan 0.000 0.449 62 L N 4.129 125.343 121.223 -0.014 0.000 2.316 62 L HA 0.569 4.925 4.340 0.028 0.000 0.280 62 L C -0.963 175.936 176.870 0.048 0.000 1.006 62 L CA -0.274 54.431 54.840 -0.226 0.000 0.836 62 L CB 1.001 42.580 42.059 -0.800 0.000 1.221 62 L HN 0.565 nan 8.230 nan 0.000 0.418 63 I N 5.634 126.242 120.570 0.064 0.000 2.377 63 I HA 0.502 4.688 4.170 0.028 0.000 0.293 63 I C -0.752 175.432 176.117 0.112 0.000 0.987 63 I CA -0.915 60.464 61.300 0.132 0.000 1.185 63 I CB 1.895 39.967 38.000 0.121 0.000 1.341 63 I HN 0.250 nan 8.210 nan 0.000 0.455 64 V N 6.842 126.839 119.914 0.137 0.000 2.444 64 V HA 0.300 4.436 4.120 0.028 0.000 0.294 64 V C 0.036 176.151 176.094 0.034 0.000 1.022 64 V CA -0.785 61.598 62.300 0.140 0.000 0.850 64 V CB 1.988 33.964 31.823 0.255 0.000 0.992 64 V HN 0.384 nan 8.190 nan 0.000 0.426 65 V N 5.746 125.681 119.914 0.034 0.000 2.530 65 V HA 0.162 4.299 4.120 0.028 0.000 0.282 65 V C 0.825 176.879 176.094 -0.068 0.000 1.048 65 V CA -0.469 61.823 62.300 -0.014 0.000 0.997 65 V CB 0.839 32.690 31.823 0.046 0.000 0.987 65 V HN 1.090 nan 8.190 nan 0.000 0.477 66 N N 3.672 122.237 118.700 -0.225 0.000 2.416 66 N HA 0.314 5.071 4.740 0.028 0.000 0.246 66 N C -0.218 175.389 175.510 0.161 0.000 1.260 66 N CA -0.067 52.912 53.050 -0.118 0.000 0.897 66 N CB 0.675 39.172 38.487 0.017 0.000 1.110 66 N HN 0.788 nan 8.380 nan 0.000 0.439 67 S N -0.362 115.504 115.700 0.277 0.000 2.615 67 S HA 0.252 4.738 4.470 0.028 0.000 0.268 67 S C -0.900 173.824 174.600 0.207 0.000 1.146 67 S CA -1.135 57.196 58.200 0.218 0.000 0.818 67 S CB 1.047 64.353 63.200 0.178 0.000 1.111 67 S HN 0.730 nan 8.310 nan 0.000 0.465 68 S N -0.116 115.671 115.700 0.145 0.000 2.617 68 S HA 0.593 5.080 4.470 0.028 0.000 0.269 68 S C 0.646 175.252 174.600 0.010 0.000 1.292 68 S CA -0.489 57.757 58.200 0.076 0.000 1.010 68 S CB -0.077 63.166 63.200 0.072 0.000 0.944 68 S HN 1.231 nan 8.310 nan 0.000 0.536 69 I N 0.461 120.967 120.570 -0.106 0.000 3.707 69 I HA 0.465 4.651 4.170 0.028 0.000 0.330 69 I C -0.361 175.443 176.117 -0.522 0.000 1.572 69 I CA -0.863 60.284 61.300 -0.256 0.000 1.104 69 I CB -0.076 37.781 38.000 -0.238 0.000 1.240 69 I HN 0.251 nan 8.210 nan 0.000 0.475 70 N N 2.080 120.558 118.700 -0.370 0.000 2.513 70 N HA 0.238 4.994 4.740 0.028 0.000 0.268 70 N C -1.024 174.207 175.510 -0.465 0.000 1.180 70 N CA 0.295 53.075 53.050 -0.450 0.000 0.948 70 N CB 0.744 38.974 38.487 -0.428 0.000 1.083 70 N HN 0.125 nan 8.380 nan 0.000 0.455 71 F N 2.172 122.080 119.950 -0.071 0.000 2.405 71 F HA 0.353 4.897 4.527 0.027 0.000 0.355 71 F C 0.346 176.134 175.800 -0.019 0.000 1.121 71 F CA -0.729 57.316 58.000 0.074 0.000 1.112 71 F CB 0.195 39.318 39.000 0.204 0.000 1.126 71 F HN 0.251 nan 8.300 nan 0.000 0.481 72 F N 1.305 121.392 119.950 0.228 0.000 2.412 72 F HA 0.445 4.988 4.527 0.027 0.000 0.348 72 F C 1.316 177.203 175.800 0.146 0.000 1.102 72 F CA -0.260 57.828 58.000 0.146 0.000 1.196 72 F CB 0.772 39.831 39.000 0.097 0.000 1.144 72 F HN 0.760 nan 8.300 nan 0.000 0.541 73 G N 1.610 110.561 108.800 0.253 0.000 2.175 73 G HA2 -0.106 3.871 3.960 0.028 0.000 0.265 73 G HA3 -0.106 3.871 3.960 0.028 0.000 0.265 73 G C 1.180 176.196 174.900 0.192 0.000 0.979 73 G CA 0.512 45.724 45.100 0.188 0.000 0.663 73 G HN 1.861 nan 8.290 nan 0.000 0.533 74 G N -1.197 107.746 108.800 0.238 0.000 2.166 74 G HA2 -0.317 3.660 3.960 0.028 0.000 0.260 74 G HA3 -0.317 3.660 3.960 0.028 0.000 0.260 74 G C 0.405 175.555 174.900 0.416 0.000 0.986 74 G CA 1.419 46.701 45.100 0.304 0.000 0.683 74 G HN 1.019 nan 8.290 nan 0.000 0.527 75 K N 0.529 121.076 120.400 0.245 0.000 2.098 75 K HA 0.464 4.801 4.320 0.028 0.000 0.257 75 K C -2.466 173.967 176.600 -0.278 0.000 0.999 75 K CA -1.979 54.291 56.287 -0.028 0.000 0.924 75 K CB 0.904 33.394 32.500 -0.018 0.000 1.028 75 K HN -0.012 nan 8.250 nan 0.000 0.466 76 P HA -0.034 nan 4.420 nan 0.000 0.269 76 P C -0.867 176.278 177.300 -0.257 0.000 1.209 76 P CA -0.047 62.423 63.100 -1.049 0.000 0.776 76 P CB 0.403 31.414 31.700 -1.149 0.000 0.876 77 N N 3.155 121.871 118.700 0.025 0.000 2.573 77 N HA 0.090 4.847 4.740 0.028 0.000 0.262 77 N C 0.570 176.180 175.510 0.167 0.000 1.029 77 N CA -0.293 52.883 53.050 0.210 0.000 0.882 77 N CB 0.570 39.310 38.487 0.422 0.000 1.204 77 N HN 0.060 nan 8.380 nan 0.000 0.519 78 L N 2.452 123.729 121.223 0.089 0.000 2.131 78 L HA -0.067 4.290 4.340 0.028 0.000 0.210 78 L C 2.361 179.309 176.870 0.130 0.000 1.092 78 L CA 1.441 56.342 54.840 0.102 0.000 0.759 78 L CB -1.747 40.362 42.059 0.085 0.000 0.903 78 L HN 0.619 nan 8.230 nan 0.000 0.435 79 A N 0.198 123.103 122.820 0.141 0.000 1.883 79 A HA -0.194 4.143 4.320 0.028 0.000 0.217 79 A C 2.351 180.025 177.584 0.150 0.000 1.186 79 A CA 1.625 53.760 52.037 0.163 0.000 0.624 79 A CB -0.508 18.574 19.000 0.137 0.000 0.822 79 A HN 0.345 nan 8.150 nan 0.000 0.444 80 I N -0.546 120.117 120.570 0.154 0.000 2.163 80 I HA -0.236 3.951 4.170 0.028 0.000 0.240 80 I C 2.425 178.617 176.117 0.126 0.000 1.081 80 I CA 1.141 62.524 61.300 0.139 0.000 1.353 80 I CB -0.394 37.678 38.000 0.120 0.000 1.054 80 I HN 0.276 nan 8.210 nan 0.000 0.407 81 L N -0.045 121.266 121.223 0.147 0.000 2.046 81 L HA -0.210 4.147 4.340 0.028 0.000 0.208 81 L C 2.651 179.523 176.870 0.003 0.000 1.077 81 L CA 1.346 56.209 54.840 0.039 0.000 0.747 81 L CB -0.565 41.434 42.059 -0.101 0.000 0.896 81 L HN 0.178 nan 8.230 nan 0.000 0.432 82 S N -0.335 115.344 115.700 -0.034 0.000 2.387 82 S HA -0.079 4.407 4.470 0.028 0.000 0.226 82 S C 2.182 176.403 174.600 -0.631 0.000 1.026 82 S CA 0.980 59.027 58.200 -0.254 0.000 0.972 82 S CB -0.216 62.867 63.200 -0.196 0.000 0.814 82 S HN 0.479 nan 8.310 nan 0.000 0.477 83 A N 1.710 124.283 122.820 -0.411 0.000 1.873 83 A HA -0.128 4.208 4.320 0.028 0.000 0.215 83 A C 2.135 179.700 177.584 -0.032 0.000 1.186 83 A CA 1.123 53.000 52.037 -0.267 0.000 0.616 83 A CB -0.556 18.496 19.000 0.087 0.000 0.823 83 A HN 0.451 nan 8.150 nan 0.000 0.442 84 Q N -0.691 119.132 119.800 0.038 0.000 2.167 84 Q HA -0.171 4.185 4.340 0.028 0.000 0.202 84 Q C 2.093 178.144 176.000 0.085 0.000 0.970 84 Q CA 1.555 57.423 55.803 0.109 0.000 0.855 84 Q CB -0.176 28.640 28.738 0.130 0.000 0.911 84 Q HN 0.759 nan 8.270 nan 0.000 0.438 85 K N 0.227 120.652 120.400 0.042 0.000 2.097 85 K HA -0.146 4.190 4.320 0.028 0.000 0.205 85 K C 1.845 178.497 176.600 0.086 0.000 1.050 85 K CA 0.761 57.087 56.287 0.065 0.000 0.938 85 K CB -0.118 32.428 32.500 0.076 0.000 0.718 85 K HN 0.016 nan 8.250 nan 0.000 0.442 86 F N 1.399 121.257 119.950 -0.154 0.000 2.102 86 F HA -0.119 4.424 4.527 0.026 0.000 0.298 86 F C 1.948 177.758 175.800 0.017 0.000 1.105 86 F CA 1.592 59.536 58.000 -0.094 0.000 1.239 86 F CB -0.134 38.725 39.000 -0.235 0.000 0.991 86 F HN -0.010 nan 8.300 nan 0.000 0.474 87 M N -0.418 119.249 119.600 0.112 0.000 2.132 87 M HA -0.148 4.349 4.480 0.028 0.000 0.263 87 M C 2.415 178.748 176.300 0.056 0.000 1.065 87 M CA 1.643 56.980 55.300 0.063 0.000 1.122 87 M CB -0.736 31.939 32.600 0.125 0.000 1.365 87 M HN 0.207 nan 8.290 nan 0.000 0.411 88 A N 0.459 123.315 122.820 0.060 0.000 1.978 88 A HA -0.219 4.118 4.320 0.028 0.000 0.220 88 A C 2.136 179.728 177.584 0.015 0.000 1.170 88 A CA 2.038 54.099 52.037 0.040 0.000 0.636 88 A CB -0.645 18.377 19.000 0.038 0.000 0.810 88 A HN 0.503 nan 8.150 nan 0.000 0.448 89 K N -2.146 118.257 120.400 0.005 0.000 2.365 89 K HA -0.045 4.292 4.320 0.028 0.000 0.197 89 K C 0.164 176.764 176.600 0.000 0.000 1.042 89 K CA -0.174 56.107 56.287 -0.010 0.000 0.987 89 K CB -0.161 32.331 32.500 -0.013 0.000 0.779 89 K HN 0.355 nan 8.250 nan 0.000 0.484 90 Y N 2.254 122.462 120.300 -0.152 0.000 2.526 90 Y HA -0.023 4.544 4.550 0.028 0.000 0.330 90 Y C 0.157 176.001 175.900 -0.094 0.000 1.156 90 Y CA 0.501 58.516 58.100 -0.141 0.000 1.419 90 Y CB 0.879 39.243 38.460 -0.160 0.000 1.250 90 Y HN -0.080 nan 8.280 nan 0.000 0.540 91 K N 2.801 122.882 120.400 -0.532 0.000 2.372 91 K HA 0.230 4.566 4.320 0.028 0.000 0.200 91 K C -0.043 176.259 176.600 -0.497 0.000 1.022 91 K CA 0.040 56.083 56.287 -0.407 0.000 1.125 91 K CB 0.415 32.751 32.500 -0.273 0.000 0.855 91 K HN 0.411 nan 8.250 nan 0.000 0.524 92 S N 0.658 115.841 115.700 -0.863 0.000 2.806 92 S HA 0.259 4.746 4.470 0.028 0.000 0.315 92 S C -0.589 173.904 174.600 -0.178 0.000 1.127 92 S CA -0.898 57.008 58.200 -0.489 0.000 0.918 92 S CB 1.576 64.496 63.200 -0.466 0.000 1.240 92 S HN 0.097 nan 8.310 nan 0.000 0.552 93 K N 1.248 121.589 120.400 -0.098 0.000 2.401 93 K HA 0.173 4.509 4.320 0.028 0.000 0.278 93 K C -0.823 175.646 176.600 -0.219 0.000 1.018 93 K CA 0.019 56.177 56.287 -0.215 0.000 0.981 93 K CB 0.110 32.396 32.500 -0.357 0.000 0.933 93 K HN 0.321 nan 8.250 nan 0.000 0.477 94 I N 5.134 125.508 120.570 -0.327 0.000 2.359 94 I HA 0.140 4.326 4.170 0.028 0.000 0.294 94 I C -0.640 175.195 176.117 -0.470 0.000 0.987 94 I CA -0.589 60.554 61.300 -0.262 0.000 1.225 94 I CB 0.816 38.697 38.000 -0.198 0.000 1.366 94 I HN 0.568 nan 8.210 nan 0.000 0.466 95 Y N 5.718 125.999 120.300 -0.032 0.000 2.385 95 Y HA 0.262 4.830 4.550 0.030 0.000 0.341 95 Y C -0.217 175.719 175.900 0.061 0.000 0.965 95 Y CA -0.548 57.534 58.100 -0.029 0.000 1.180 95 Y CB 0.782 39.200 38.460 -0.069 0.000 1.139 95 Y HN 0.379 nan 8.280 nan 0.000 0.502 96 Y N 4.577 124.882 120.300 0.008 0.000 2.367 96 Y HA 0.416 4.984 4.550 0.028 0.000 0.342 96 Y C -0.561 175.451 175.900 0.187 0.000 0.979 96 Y CA -1.127 57.015 58.100 0.071 0.000 1.161 96 Y CB 0.525 38.973 38.460 -0.019 0.000 1.155 96 Y HN 0.504 nan 8.280 nan 0.000 0.503 97 L N 7.716 128.912 121.223 -0.046 0.000 2.363 97 L HA 0.123 4.479 4.340 0.028 0.000 0.286 97 L C -0.599 176.323 176.870 0.086 0.000 1.106 97 L CA -0.206 54.689 54.840 0.092 0.000 0.859 97 L CB -0.138 41.995 42.059 0.123 0.000 1.223 97 L HN 0.573 nan 8.230 nan 0.000 0.446 98 F N 3.506 123.528 119.950 0.119 0.000 2.384 98 F HA 0.190 4.733 4.527 0.027 0.000 0.359 98 F C 1.361 177.344 175.800 0.304 0.000 1.143 98 F CA -0.977 57.182 58.000 0.265 0.000 1.216 98 F CB 0.424 39.709 39.000 0.476 0.000 1.512 98 F HN 0.486 nan 8.300 nan 0.000 0.573 99 T N -0.925 113.761 114.554 0.220 0.000 3.037 99 T HA 0.088 4.455 4.350 0.028 0.000 0.252 99 T C 0.267 175.085 174.700 0.196 0.000 1.073 99 T CA 0.121 62.337 62.100 0.195 0.000 1.091 99 T CB 0.038 69.049 68.868 0.238 0.000 0.935 99 T HN 0.331 nan 8.240 nan 0.000 0.488 100 D N 0.856 121.326 120.400 0.116 0.000 2.481 100 D HA 0.242 4.899 4.640 0.028 0.000 0.246 100 D C 0.930 177.215 176.300 -0.026 0.000 1.109 100 D CA -0.887 53.196 54.000 0.139 0.000 0.845 100 D CB 1.249 42.166 40.800 0.195 0.000 1.160 100 D HN -0.058 nan 8.370 nan 0.000 0.534 101 I N 4.032 124.576 120.570 -0.044 0.000 2.399 101 I HA -0.211 3.976 4.170 0.028 0.000 0.254 101 I C 1.438 177.684 176.117 0.215 0.000 1.146 101 I CA 1.167 62.447 61.300 -0.034 0.000 1.412 101 I CB 0.037 38.071 38.000 0.057 0.000 1.076 101 I HN 0.402 nan 8.210 nan 0.000 0.432 102 R N 0.014 120.607 120.500 0.155 0.000 2.313 102 R HA 0.114 4.471 4.340 0.028 0.000 0.199 102 R C 0.550 176.988 176.300 0.230 0.000 0.958 102 R CA 0.226 56.420 56.100 0.155 0.000 1.047 102 R CB 0.088 30.428 30.300 0.066 0.000 0.955 102 R HN 0.336 nan 8.270 nan 0.000 0.481 103 L N 2.569 124.023 121.223 0.385 0.000 3.030 103 L HA 0.314 4.670 4.340 0.028 0.000 0.252 103 L C -2.174 175.065 176.870 0.616 0.000 1.316 103 L CA -1.753 53.338 54.840 0.418 0.000 0.975 103 L CB 0.430 42.715 42.059 0.377 0.000 1.357 103 L HN -0.174 nan 8.230 nan 0.000 0.534 104 P HA -0.073 nan 4.420 nan 0.000 0.272 104 P C -0.215 177.044 177.300 -0.069 0.000 1.230 104 P CA -0.300 62.689 63.100 -0.185 0.000 0.788 104 P CB 0.791 31.998 31.700 -0.821 0.000 0.949 105 F N 1.645 121.383 119.950 -0.352 0.000 2.572 105 F HA 0.277 4.820 4.527 0.028 0.000 0.370 105 F C 0.307 175.971 175.800 -0.226 0.000 1.103 105 F CA 0.843 58.484 58.000 -0.598 0.000 1.286 105 F CB 0.277 38.700 39.000 -0.962 0.000 1.105 105 F HN 0.293 nan 8.300 nan 0.000 0.583 106 S N 3.819 118.769 115.700 -1.250 0.000 2.556 106 S HA 0.398 4.885 4.470 0.028 0.000 0.271 106 S C -1.389 172.617 174.600 -0.990 0.000 1.135 106 S CA -0.765 56.876 58.200 -0.932 0.000 0.858 106 S CB 1.551 64.502 63.200 -0.415 0.000 1.114 106 S HN 0.739 nan 8.310 nan 0.000 0.468 107 Q N 1.411 120.876 119.800 -0.558 0.000 2.267 107 Q HA 0.426 4.782 4.340 0.028 0.000 0.255 107 Q C 1.019 176.958 176.000 -0.101 0.000 0.923 107 Q CA 0.259 55.917 55.803 -0.242 0.000 0.925 107 Q CB 1.397 30.094 28.738 -0.068 0.000 1.195 107 Q HN 0.762 nan 8.270 nan 0.000 0.417 108 S N 4.023 119.730 115.700 0.013 0.000 2.425 108 S HA -0.085 4.401 4.470 0.028 0.000 0.225 108 S C 1.496 176.199 174.600 0.171 0.000 1.024 108 S CA -0.001 58.252 58.200 0.087 0.000 0.951 108 S CB -0.566 62.734 63.200 0.167 0.000 0.796 108 S HN 0.851 nan 8.310 nan 0.000 0.498 109 W N 3.269 124.578 121.300 0.015 0.000 2.304 109 W HA -0.114 4.563 4.660 0.027 0.000 0.315 109 W C -1.629 174.880 176.519 -0.016 0.000 1.233 109 W CA 1.804 59.150 57.345 0.003 0.000 1.261 109 W CB -1.393 28.071 29.460 0.008 0.000 1.150 109 W HN 0.322 nan 8.180 nan 0.000 0.494 110 P HA -0.177 nan 4.420 nan 0.000 0.217 110 P C 1.131 178.262 177.300 -0.282 0.000 1.148 110 P CA 2.017 64.974 63.100 -0.238 0.000 0.828 110 P CB -0.211 31.438 31.700 -0.086 0.000 0.783 111 N N -1.452 117.140 118.700 -0.180 0.000 2.336 111 N HA -0.029 4.728 4.740 0.028 0.000 0.177 111 N C 1.677 177.033 175.510 -0.257 0.000 1.018 111 N CA 0.734 53.712 53.050 -0.120 0.000 0.878 111 N CB -0.746 37.785 38.487 0.072 0.000 0.997 111 N HN 0.014 nan 8.380 nan 0.000 0.433 112 V N 3.072 122.780 119.914 -0.344 0.000 2.307 112 V HA -0.241 3.896 4.120 0.028 0.000 0.245 112 V C 2.434 178.006 176.094 -0.871 0.000 1.045 112 V CA 1.724 63.629 62.300 -0.660 0.000 1.024 112 V CB -0.615 30.974 31.823 -0.390 0.000 0.651 112 V HN 0.444 nan 8.190 nan 0.000 0.449 113 K N 1.163 120.861 120.400 -1.171 0.000 2.127 113 K HA -0.258 4.078 4.320 0.028 0.000 0.208 113 K C 1.395 177.663 176.600 -0.553 0.000 1.047 113 K CA 2.568 58.218 56.287 -1.061 0.000 0.927 113 K CB -0.678 31.105 32.500 -1.194 0.000 0.716 113 K HN 0.572 nan 8.250 nan 0.000 0.450 114 N N 0.071 118.486 118.700 -0.476 0.000 2.398 114 N HA 0.031 4.788 4.740 0.028 0.000 0.188 114 N C -0.128 175.182 175.510 -0.333 0.000 1.122 114 N CA -0.415 52.445 53.050 -0.317 0.000 0.866 114 N CB 0.265 38.609 38.487 -0.239 0.000 0.970 114 N HN 0.036 nan 8.380 nan 0.000 0.462 115 R N 1.105 121.291 120.500 -0.523 0.000 2.500 115 R HA 0.177 4.533 4.340 0.028 0.000 0.275 115 R C -1.333 174.698 176.300 -0.449 0.000 1.051 115 R CA -1.887 53.822 56.100 -0.651 0.000 1.088 115 R CB 0.597 30.008 30.300 -1.482 0.000 1.063 115 R HN -0.046 nan 8.270 nan 0.000 0.511 116 P HA -0.144 nan 4.420 nan 0.000 0.220 116 P C 0.189 177.611 177.300 0.205 0.000 1.148 116 P CA 1.315 64.428 63.100 0.022 0.000 0.803 116 P CB 0.099 31.869 31.700 0.117 0.000 0.782 117 W N -1.295 120.067 121.300 0.103 0.000 3.388 117 W HA 0.597 5.274 4.660 0.028 0.000 0.324 117 W C 1.182 177.675 176.519 -0.044 0.000 1.250 117 W CA 0.036 57.407 57.345 0.043 0.000 1.809 117 W CB -1.430 28.004 29.460 -0.044 0.000 1.083 117 W HN -0.108 nan 8.180 nan 0.000 0.685 118 A N 2.050 124.810 122.820 -0.100 0.000 1.978 118 A HA -0.293 4.044 4.320 0.028 0.000 0.220 118 A C 1.784 179.470 177.584 0.170 0.000 1.170 118 A CA 1.886 53.888 52.037 -0.059 0.000 0.636 118 A CB -1.453 17.447 19.000 -0.166 0.000 0.810 118 A HN 0.524 nan 8.150 nan 0.000 0.448 119 Y N -1.953 118.424 120.300 0.128 0.000 2.569 119 Y HA 0.028 4.595 4.550 0.028 0.000 0.293 119 Y C 1.393 177.356 175.900 0.105 0.000 1.144 119 Y CA 0.522 58.692 58.100 0.118 0.000 1.321 119 Y CB -0.558 37.948 38.460 0.076 0.000 0.982 119 Y HN 0.112 nan 8.280 nan 0.000 0.558 120 L N -0.767 120.164 121.223 -0.486 0.000 2.395 120 L HA 0.100 4.457 4.340 0.028 0.000 0.218 120 L C -0.502 176.046 176.870 -0.538 0.000 1.130 120 L CA 0.221 54.726 54.840 -0.557 0.000 0.826 120 L CB -0.932 40.781 42.059 -0.577 0.000 0.941 120 L HN 0.272 nan 8.230 nan 0.000 0.451 121 Y N -1.839 118.521 120.300 0.099 0.000 2.576 121 Y HA 0.521 5.087 4.550 0.027 0.000 0.346 121 Y C 0.551 176.549 175.900 0.164 0.000 1.018 121 Y CA -1.428 56.767 58.100 0.159 0.000 1.050 121 Y CB 1.470 40.092 38.460 0.269 0.000 1.280 121 Y HN -0.183 nan 8.280 nan 0.000 0.474 122 T N -3.041 111.585 114.554 0.121 0.000 2.912 122 T HA 0.285 4.651 4.350 0.028 0.000 0.288 122 T C 0.691 174.954 174.700 -0.728 0.000 1.030 122 T CA -0.802 61.183 62.100 -0.192 0.000 1.020 122 T CB 1.946 70.743 68.868 -0.119 0.000 1.056 122 T HN 0.853 nan 8.240 nan 0.000 0.480 123 E N 0.594 120.009 120.200 -1.309 0.000 2.118 123 E HA -0.258 4.108 4.350 0.028 0.000 0.195 123 E C 1.743 177.909 176.600 -0.725 0.000 0.992 123 E CA 1.613 56.990 56.400 -1.704 0.000 0.804 123 E CB -0.010 28.982 29.700 -1.179 0.000 0.741 123 E HN 0.882 nan 8.360 nan 0.000 0.458 124 E N 0.204 120.151 120.200 -0.422 0.000 2.085 124 E HA -0.234 4.132 4.350 0.028 0.000 0.194 124 E C 1.860 178.369 176.600 -0.153 0.000 0.994 124 E CA 1.368 57.636 56.400 -0.221 0.000 0.801 124 E CB 0.072 29.687 29.700 -0.143 0.000 0.743 124 E HN 0.337 nan 8.360 nan 0.000 0.453 125 E N -0.271 119.848 120.200 -0.136 0.000 2.107 125 E HA -0.116 4.251 4.350 0.028 0.000 0.191 125 E C 1.987 178.589 176.600 0.004 0.000 0.982 125 E CA 0.857 57.243 56.400 -0.024 0.000 0.809 125 E CB 0.181 29.918 29.700 0.061 0.000 0.756 125 E HN 0.328 nan 8.360 nan 0.000 0.459 126 L N 0.136 121.333 121.223 -0.043 0.000 2.470 126 L HA 0.136 4.493 4.340 0.028 0.000 0.219 126 L C 0.533 177.434 176.870 0.052 0.000 1.071 126 L CA -0.413 54.456 54.840 0.049 0.000 0.850 126 L CB 0.320 42.485 42.059 0.176 0.000 1.040 126 L HN 0.109 nan 8.230 nan 0.000 0.475 127 L N 2.017 123.207 121.223 -0.055 0.000 2.456 127 L HA 0.180 4.537 4.340 0.028 0.000 0.277 127 L C -0.058 176.835 176.870 0.039 0.000 1.124 127 L CA 0.333 55.177 54.840 0.007 0.000 0.880 127 L CB 0.044 42.052 42.059 -0.085 0.000 1.192 127 L HN -0.035 nan 8.230 nan 0.000 0.463 128 I N 6.499 127.137 120.570 0.113 0.000 2.363 128 I HA 0.111 4.297 4.170 0.028 0.000 0.292 128 I C 0.948 177.105 176.117 0.067 0.000 1.075 128 I CA 0.095 61.460 61.300 0.108 0.000 1.333 128 I CB 0.303 38.428 38.000 0.208 0.000 1.415 128 I HN 0.674 nan 8.210 nan 0.000 0.502 129 K N 2.835 123.242 120.400 0.012 0.000 2.354 129 K HA 0.171 4.508 4.320 0.028 0.000 0.194 129 K C 0.652 177.223 176.600 -0.048 0.000 1.045 129 K CA -0.021 56.258 56.287 -0.013 0.000 1.026 129 K CB 0.381 32.867 32.500 -0.024 0.000 0.866 129 K HN 0.487 nan 8.250 nan 0.000 0.530 130 S N 3.242 118.904 115.700 -0.064 0.000 2.573 130 S HA 0.071 4.557 4.470 0.028 0.000 0.277 130 S C -2.191 172.324 174.600 -0.142 0.000 1.346 130 S CA -0.891 57.249 58.200 -0.100 0.000 1.034 130 S CB 0.350 63.504 63.200 -0.077 0.000 0.879 130 S HN 0.110 nan 8.310 nan 0.000 0.528 131 P HA 0.284 nan 4.420 nan 0.000 0.272 131 P C -0.840 176.292 177.300 -0.280 0.000 1.223 131 P CA -0.047 62.939 63.100 -0.191 0.000 0.784 131 P CB 0.480 32.079 31.700 -0.168 0.000 0.923 132 I N 1.209 121.577 120.570 -0.337 0.000 2.608 132 I HA 0.374 4.560 4.170 0.028 0.000 0.295 132 I C 0.358 176.202 176.117 -0.455 0.000 1.049 132 I CA -0.902 60.133 61.300 -0.443 0.000 1.063 132 I CB 2.632 40.289 38.000 -0.572 0.000 1.248 132 I HN 0.218 nan 8.210 nan 0.000 0.424 133 K N 5.428 125.551 120.400 -0.461 0.000 2.425 133 K HA 0.522 4.858 4.320 0.028 0.000 0.259 133 K C -1.463 174.971 176.600 -0.277 0.000 0.978 133 K CA -0.503 55.556 56.287 -0.381 0.000 0.883 133 K CB 1.592 33.917 32.500 -0.293 0.000 1.110 133 K HN 0.381 nan 8.250 nan 0.000 0.436 134 V N 6.620 126.282 119.914 -0.421 0.000 2.432 134 V HA 0.223 4.359 4.120 0.028 0.000 0.271 134 V C 0.244 176.370 176.094 0.053 0.000 1.046 134 V CA -0.370 61.808 62.300 -0.204 0.000 0.945 134 V CB 0.829 32.343 31.823 -0.516 0.000 0.992 134 V HN 0.698 nan 8.190 nan 0.000 0.471 135 I N 4.664 125.352 120.570 0.197 0.000 2.287 135 I HA 0.212 4.398 4.170 0.028 0.000 0.290 135 I C 0.599 176.931 176.117 0.359 0.000 1.069 135 I CA 0.259 61.696 61.300 0.228 0.000 1.237 135 I CB 1.248 39.347 38.000 0.165 0.000 1.418 135 I HN 0.591 nan 8.210 nan 0.000 0.481 136 S N 4.391 120.324 115.700 0.388 0.000 2.489 136 S HA 0.080 4.566 4.470 0.028 0.000 0.277 136 S C 0.834 175.564 174.600 0.216 0.000 1.230 136 S CA -0.467 57.984 58.200 0.419 0.000 1.053 136 S CB 1.243 64.729 63.200 0.476 0.000 0.955 136 S HN 0.653 nan 8.310 nan 0.000 0.488 137 Q N 4.712 124.524 119.800 0.020 0.000 2.172 137 Q HA 0.153 4.510 4.340 0.028 0.000 0.200 137 Q C 0.880 176.593 176.000 -0.479 0.000 0.964 137 Q CA 1.279 56.980 55.803 -0.169 0.000 0.855 137 Q CB -0.551 28.064 28.738 -0.205 0.000 0.918 137 Q HN 0.788 nan 8.270 nan 0.000 0.444 138 G N 0.429 108.663 108.800 -0.944 0.000 2.415 138 G HA2 0.214 4.191 3.960 0.028 0.000 0.269 138 G HA3 0.214 4.191 3.960 0.028 0.000 0.269 138 G C 0.433 175.189 174.900 -0.240 0.000 1.209 138 G CA -0.549 43.968 45.100 -0.973 0.000 0.835 138 G HN 0.333 nan 8.290 nan 0.000 0.534 139 I N 1.362 121.689 120.570 -0.404 0.000 2.546 139 I HA -0.023 4.164 4.170 0.028 0.000 0.255 139 I C 0.728 176.732 176.117 -0.189 0.000 1.163 139 I CA 0.487 61.444 61.300 -0.570 0.000 1.457 139 I CB -0.257 37.279 38.000 -0.774 0.000 1.092 139 I HN 0.362 nan 8.210 nan 0.000 0.434 140 N N 2.302 120.956 118.700 -0.077 0.000 2.402 140 N HA 0.003 4.760 4.740 0.028 0.000 0.259 140 N C 0.931 176.480 175.510 0.066 0.000 1.167 140 N CA 0.118 53.172 53.050 0.008 0.000 0.949 140 N CB 0.524 39.040 38.487 0.049 0.000 1.212 140 N HN 0.294 nan 8.380 nan 0.000 0.493 141 L N 1.776 123.028 121.223 0.049 0.000 2.376 141 L HA -0.055 4.302 4.340 0.028 0.000 0.219 141 L C 1.279 178.113 176.870 -0.061 0.000 1.133 141 L CA 0.524 55.389 54.840 0.041 0.000 0.816 141 L CB -0.063 42.027 42.059 0.052 0.000 0.933 141 L HN 0.407 nan 8.230 nan 0.000 0.449 142 D N 0.653 121.037 120.400 -0.027 0.000 2.123 142 D HA -0.108 4.549 4.640 0.028 0.000 0.200 142 D C 2.321 178.620 176.300 -0.002 0.000 0.976 142 D CA 1.155 55.126 54.000 -0.047 0.000 0.831 142 D CB 0.146 40.938 40.800 -0.014 0.000 0.974 142 D HN 0.326 nan 8.370 nan 0.000 0.469 143 I N 1.506 122.122 120.570 0.076 0.000 2.226 143 I HA -0.257 3.930 4.170 0.028 0.000 0.245 143 I C 2.565 178.824 176.117 0.238 0.000 1.100 143 I CA 0.922 62.314 61.300 0.153 0.000 1.374 143 I CB -0.221 37.904 38.000 0.208 0.000 1.057 143 I HN -0.087 nan 8.210 nan 0.000 0.413 144 A N 0.925 123.911 122.820 0.276 0.000 1.902 144 A HA -0.225 4.112 4.320 0.028 0.000 0.217 144 A C 2.304 180.017 177.584 0.214 0.000 1.181 144 A CA 1.662 53.986 52.037 0.478 0.000 0.623 144 A CB -0.417 18.882 19.000 0.499 0.000 0.818 144 A HN 0.345 nan 8.150 nan 0.000 0.443 145 K N -0.368 119.863 120.400 -0.283 0.000 2.097 145 K HA 0.039 4.376 4.320 0.028 0.000 0.205 145 K C 2.256 178.837 176.600 -0.032 0.000 1.050 145 K CA 0.943 56.941 56.287 -0.482 0.000 0.938 145 K CB -0.276 31.847 32.500 -0.629 0.000 0.718 145 K HN 0.428 nan 8.250 nan 0.000 0.442 146 A N 1.590 124.424 122.820 0.024 0.000 1.930 146 A HA -0.081 4.255 4.320 0.028 0.000 0.217 146 A C 2.352 179.998 177.584 0.104 0.000 1.175 146 A CA 1.698 53.773 52.037 0.063 0.000 0.627 146 A CB -0.575 18.462 19.000 0.062 0.000 0.815 146 A HN 0.314 nan 8.150 nan 0.000 0.443 147 A N -1.124 121.801 122.820 0.174 0.000 2.015 147 A HA -0.094 4.243 4.320 0.028 0.000 0.219 147 A C 1.484 179.040 177.584 -0.046 0.000 1.163 147 A CA 1.566 53.682 52.037 0.132 0.000 0.646 147 A CB -0.600 18.600 19.000 0.333 0.000 0.806 147 A HN 0.649 nan 8.150 nan 0.000 0.448 148 H N -0.633 118.499 119.070 0.104 0.000 2.488 148 H HA 0.160 4.733 4.556 0.027 0.000 0.294 148 H C 1.485 176.875 175.328 0.103 0.000 1.088 148 H CA 0.393 56.503 56.048 0.103 0.000 1.086 148 H CB 0.233 30.117 29.762 0.204 0.000 1.569 148 H HN 0.701 nan 8.280 nan 0.000 0.548 149 K N 0.596 121.080 120.400 0.139 0.000 2.280 149 K HA -0.096 4.241 4.320 0.028 0.000 0.202 149 K C 1.024 177.670 176.600 0.076 0.000 1.047 149 K CA 1.189 57.535 56.287 0.098 0.000 0.942 149 K CB 0.124 32.659 32.500 0.059 0.000 0.739 149 K HN 0.182 nan 8.250 nan 0.000 0.457 150 K N 1.326 121.759 120.400 0.055 0.000 2.314 150 K HA 0.042 4.378 4.320 0.028 0.000 0.198 150 K C 0.648 177.274 176.600 0.044 0.000 1.045 150 K CA 0.477 56.783 56.287 0.030 0.000 0.988 150 K CB 0.281 32.776 32.500 -0.008 0.000 0.783 150 K HN 0.122 nan 8.250 nan 0.000 0.484 151 V N 0.542 120.505 119.914 0.082 0.000 2.649 151 V HA 0.106 4.242 4.120 0.028 0.000 0.292 151 V C 0.133 176.292 176.094 0.107 0.000 1.055 151 V CA -0.360 62.005 62.300 0.109 0.000 1.023 151 V CB 1.281 33.226 31.823 0.205 0.000 0.992 151 V HN -0.010 nan 8.190 nan 0.000 0.480 152 D N 2.067 122.522 120.400 0.091 0.000 2.354 152 D HA -0.008 4.649 4.640 0.028 0.000 0.209 152 D C 1.363 177.690 176.300 0.045 0.000 1.015 152 D CA 1.082 55.121 54.000 0.064 0.000 0.867 152 D CB 0.041 40.871 40.800 0.051 0.000 0.933 152 D HN 0.856 nan 8.370 nan 0.000 0.520 153 N N -0.063 118.665 118.700 0.048 0.000 2.184 153 N HA -0.015 4.741 4.740 0.028 0.000 0.206 153 N C -0.055 175.399 175.510 -0.093 0.000 1.151 153 N CA 0.003 53.042 53.050 -0.019 0.000 0.878 153 N CB 0.621 39.092 38.487 -0.028 0.000 1.014 153 N HN -0.152 nan 8.380 nan 0.000 0.512 154 V N 3.160 123.032 119.914 -0.070 0.000 2.364 154 V HA 0.066 4.202 4.120 0.028 0.000 0.252 154 V C 1.424 177.389 176.094 -0.215 0.000 1.075 154 V CA -0.163 62.001 62.300 -0.227 0.000 1.033 154 V CB -0.205 31.505 31.823 -0.189 0.000 1.116 154 V HN 0.151 nan 8.190 nan 0.000 0.488 155 I N 2.708 123.128 120.570 -0.251 0.000 2.385 155 I HA 0.149 4.336 4.170 0.028 0.000 0.244 155 I C 1.116 177.126 176.117 -0.178 0.000 1.089 155 I CA 0.850 62.059 61.300 -0.153 0.000 1.410 155 I CB -0.435 37.491 38.000 -0.124 0.000 1.117 155 I HN 0.528 nan 8.210 nan 0.000 0.429 156 E N 0.310 120.309 120.200 -0.335 0.000 2.222 156 E HA 0.582 4.948 4.350 0.028 0.000 0.267 156 E C -1.494 174.781 176.600 -0.542 0.000 0.963 156 E CA -0.493 55.757 56.400 -0.251 0.000 0.837 156 E CB 1.828 31.441 29.700 -0.144 0.000 1.183 156 E HN -0.056 nan 8.360 nan 0.000 0.403 157 F N 0.751 120.697 119.950 -0.007 0.000 2.561 157 F HA 0.325 4.869 4.527 0.028 0.000 0.313 157 F C -0.263 175.579 175.800 0.070 0.000 1.126 157 F CA -0.670 57.350 58.000 0.033 0.000 0.918 157 F CB 2.227 41.255 39.000 0.048 0.000 1.199 157 F HN 0.390 nan 8.300 nan 0.000 0.444 158 E N 2.651 123.002 120.200 0.251 0.000 2.304 158 E HA 0.256 4.623 4.350 0.028 0.000 0.277 158 E C -1.948 174.804 176.600 0.252 0.000 0.898 158 E CA -0.870 55.655 56.400 0.208 0.000 0.764 158 E CB 1.816 31.579 29.700 0.105 0.000 1.216 158 E HN 0.572 nan 8.360 nan 0.000 0.419 159 Y N 5.259 125.652 120.300 0.155 0.000 2.359 159 Y HA 0.500 5.067 4.550 0.030 0.000 0.330 159 Y C -1.694 174.334 175.900 0.215 0.000 1.143 159 Y CA -0.322 57.864 58.100 0.143 0.000 1.318 159 Y CB 0.610 39.114 38.460 0.074 0.000 1.234 159 Y HN 0.492 nan 8.280 nan 0.000 0.522 160 F N 8.692 128.160 119.950 -0.803 0.000 2.639 160 F HA 0.408 4.951 4.527 0.027 0.000 0.326 160 F C -2.796 172.713 175.800 -0.486 0.000 1.150 160 F CA -2.463 55.083 58.000 -0.756 0.000 1.057 160 F CB 1.957 40.773 39.000 -0.306 0.000 1.300 160 F HN 0.412 nan 8.300 nan 0.000 0.486 161 P HA 0.169 nan 4.420 nan 0.000 0.241 161 P C 1.194 178.364 177.300 -0.217 0.000 1.760 161 P CA 0.381 63.240 63.100 -0.403 0.000 1.081 161 P CB -0.125 31.494 31.700 -0.136 0.000 1.975 162 I N 1.318 121.921 120.570 0.054 0.000 2.151 162 I HA -0.260 3.927 4.170 0.028 0.000 0.243 162 I C 1.860 178.270 176.117 0.490 0.000 1.080 162 I CA 1.653 63.226 61.300 0.455 0.000 1.339 162 I CB -0.560 37.714 38.000 0.456 0.000 1.039 162 I HN 0.232 nan 8.210 nan 0.000 0.409 163 E N 0.600 120.944 120.200 0.239 0.000 2.505 163 E HA -0.152 4.214 4.350 0.028 0.000 0.197 163 E C 1.503 177.967 176.600 -0.227 0.000 1.111 163 E CA 0.089 56.460 56.400 -0.048 0.000 0.887 163 E CB -0.088 29.620 29.700 0.013 0.000 0.913 163 E HN 0.587 nan 8.360 nan 0.000 0.517 164 Q N -0.342 119.356 119.800 -0.169 0.000 2.451 164 Q HA -0.085 4.271 4.340 0.028 0.000 0.206 164 Q C 1.360 176.848 176.000 -0.853 0.000 0.947 164 Q CA 0.155 55.487 55.803 -0.785 0.000 0.937 164 Q CB 0.046 28.277 28.738 -0.845 0.000 1.025 164 Q HN 0.542 nan 8.270 nan 0.000 0.511 165 Y N -0.302 119.836 120.300 -0.271 0.000 2.298 165 Y HA -0.204 4.364 4.550 0.030 0.000 0.287 165 Y C 1.739 177.448 175.900 -0.319 0.000 1.164 165 Y CA 1.019 59.005 58.100 -0.190 0.000 1.229 165 Y CB -0.428 38.115 38.460 0.139 0.000 0.977 165 Y HN -0.149 nan 8.280 nan 0.000 0.538 166 K N 1.076 121.221 120.400 -0.424 0.000 2.103 166 K HA -0.042 4.294 4.320 0.028 0.000 0.204 166 K C 2.015 178.379 176.600 -0.394 0.000 1.052 166 K CA 1.559 57.664 56.287 -0.304 0.000 0.945 166 K CB -0.286 32.008 32.500 -0.344 0.000 0.722 166 K HN 0.689 nan 8.250 nan 0.000 0.443 167 I N -2.358 117.693 120.570 -0.866 0.000 2.928 167 I HA -0.095 4.092 4.170 0.028 0.000 0.266 167 I C 1.126 176.508 176.117 -1.226 0.000 1.234 167 I CA 1.040 61.485 61.300 -1.425 0.000 1.483 167 I CB -0.184 36.821 38.000 -1.658 0.000 1.097 167 I HN 0.083 nan 8.210 nan 0.000 0.455 168 H N 0.870 119.506 119.070 -0.724 0.000 2.539 168 H HA 0.339 4.911 4.556 0.027 0.000 0.269 168 H C 0.858 176.045 175.328 -0.234 0.000 0.980 168 H CA -0.103 55.630 56.048 -0.526 0.000 1.152 168 H CB 0.036 29.378 29.762 -0.699 0.000 1.407 168 H HN 0.283 nan 8.280 nan 0.000 0.564 169 M N 0.839 120.405 119.600 -0.056 0.000 2.249 169 M HA -0.066 4.431 4.480 0.028 0.000 0.340 169 M C 1.369 177.711 176.300 0.070 0.000 1.166 169 M CA 0.392 55.724 55.300 0.054 0.000 1.115 169 M CB 0.066 32.729 32.600 0.106 0.000 1.606 169 M HN 0.244 nan 8.290 nan 0.000 0.448 170 N N 1.194 119.931 118.700 0.062 0.000 2.289 170 N HA -0.163 4.594 4.740 0.028 0.000 0.184 170 N C 0.555 176.102 175.510 0.062 0.000 1.016 170 N CA 1.030 54.111 53.050 0.052 0.000 0.872 170 N CB 0.098 38.607 38.487 0.036 0.000 0.973 170 N HN 0.639 nan 8.380 nan 0.000 0.433 171 D N 0.069 120.512 120.400 0.071 0.000 2.358 171 D HA -0.077 4.580 4.640 0.028 0.000 0.224 171 D C 0.011 176.333 176.300 0.036 0.000 1.123 171 D CA -0.514 53.513 54.000 0.044 0.000 0.833 171 D CB -0.664 40.157 40.800 0.035 0.000 0.946 171 D HN 0.102 nan 8.370 nan 0.000 0.505 172 F N 2.678 122.588 119.950 -0.066 0.000 2.506 172 F HA 0.235 4.777 4.527 0.025 0.000 0.351 172 F C 0.010 175.749 175.800 -0.101 0.000 1.136 172 F CA 0.110 58.049 58.000 -0.102 0.000 1.298 172 F CB 0.655 39.564 39.000 -0.152 0.000 1.145 172 F HN 0.080 nan 8.300 nan 0.000 0.593 173 Q N 5.797 124.793 119.800 -1.340 0.000 2.403 173 Q HA 0.400 4.756 4.340 0.028 0.000 0.267 173 Q C -1.890 173.461 176.000 -1.081 0.000 0.991 173 Q CA -1.048 54.177 55.803 -0.964 0.000 0.906 173 Q CB 1.354 29.838 28.738 -0.424 0.000 1.422 173 Q HN 0.756 nan 8.270 nan 0.000 0.400 174 L N 1.685 122.475 121.223 -0.721 0.000 2.483 174 L HA 0.206 4.563 4.340 0.028 0.000 0.275 174 L C 0.323 176.978 176.870 -0.359 0.000 1.220 174 L CA -0.038 54.507 54.840 -0.492 0.000 0.833 174 L CB 0.804 42.585 42.059 -0.463 0.000 1.102 174 L HN 0.731 nan 8.230 nan 0.000 0.490 175 S N 1.173 116.721 115.700 -0.253 0.000 2.585 175 S HA 0.237 4.724 4.470 0.028 0.000 0.273 175 S C -0.096 174.435 174.600 -0.114 0.000 1.339 175 S CA -0.651 57.457 58.200 -0.153 0.000 1.028 175 S CB 0.917 64.070 63.200 -0.078 0.000 0.906 175 S HN 0.384 nan 8.310 nan 0.000 0.528 176 K N 1.522 121.871 120.400 -0.085 0.000 2.106 176 K HA 0.394 4.730 4.320 0.028 0.000 0.246 176 K C -2.702 173.885 176.600 -0.022 0.000 0.987 176 K CA -2.149 54.106 56.287 -0.054 0.000 0.904 176 K CB 0.140 32.604 32.500 -0.060 0.000 1.071 176 K HN 0.264 nan 8.250 nan 0.000 0.453 177 P HA -0.075 nan 4.420 nan 0.000 0.259 177 P C -1.081 176.209 177.300 -0.016 0.000 1.163 177 P CA 0.657 63.755 63.100 -0.002 0.000 0.760 177 P CB 0.375 32.074 31.700 -0.002 0.000 0.762 178 T N 2.932 117.475 114.554 -0.018 0.000 2.893 178 T HA 0.284 4.651 4.350 0.028 0.000 0.291 178 T C -0.276 174.407 174.700 -0.028 0.000 1.028 178 T CA -0.949 61.135 62.100 -0.027 0.000 0.995 178 T CB 1.372 70.219 68.868 -0.034 0.000 1.051 178 T HN 0.232 nan 8.240 nan 0.000 0.470 179 K N 2.539 122.921 120.400 -0.030 0.000 2.451 179 K HA 0.084 4.421 4.320 0.028 0.000 0.280 179 K C -0.216 176.364 176.600 -0.033 0.000 1.020 179 K CA -0.230 56.040 56.287 -0.029 0.000 1.008 179 K CB 0.343 32.827 32.500 -0.027 0.000 0.917 179 K HN 0.237 nan 8.250 nan 0.000 0.478 180 K N 2.962 123.343 120.400 -0.032 0.000 2.234 180 K HA 0.081 4.418 4.320 0.028 0.000 0.282 180 K C 0.660 177.239 176.600 -0.035 0.000 1.039 180 K CA -0.154 56.111 56.287 -0.037 0.000 0.928 180 K CB 1.558 34.034 32.500 -0.039 0.000 1.039 180 K HN 0.822 nan 8.250 nan 0.000 0.470 181 T N -0.990 113.541 114.554 -0.039 0.000 3.058 181 T HA 0.335 4.701 4.350 0.028 0.000 0.278 181 T C 0.476 175.153 174.700 -0.038 0.000 0.974 181 T CA -0.240 61.838 62.100 -0.036 0.000 0.893 181 T CB 0.073 68.919 68.868 -0.037 0.000 1.138 181 T HN 0.330 nan 8.240 nan 0.000 0.529 182 L N 0.610 121.808 121.223 -0.042 0.000 2.424 182 L HA 0.568 4.924 4.340 0.028 0.000 0.258 182 L C -0.099 176.742 176.870 -0.049 0.000 0.995 182 L CA -1.107 53.707 54.840 -0.044 0.000 0.821 182 L CB 2.257 44.291 42.059 -0.041 0.000 1.383 182 L HN -0.192 nan 8.230 nan 0.000 0.410 183 D N 0.203 120.571 120.400 -0.053 0.000 2.197 183 D HA 0.101 4.757 4.640 0.028 0.000 0.212 183 D C 0.164 176.425 176.300 -0.064 0.000 0.963 183 D CA 1.321 55.284 54.000 -0.063 0.000 0.864 183 D CB 0.776 41.539 40.800 -0.063 0.000 1.009 183 D HN 0.109 nan 8.370 nan 0.000 0.479 184 V N 1.015 120.893 119.914 -0.059 0.000 2.841 184 V HA 0.489 4.626 4.120 0.028 0.000 0.310 184 V C -0.495 175.572 176.094 -0.046 0.000 1.090 184 V CA -0.875 61.389 62.300 -0.059 0.000 0.930 184 V CB 3.149 34.933 31.823 -0.066 0.000 1.014 184 V HN -0.033 nan 8.190 nan 0.000 0.425 185 I N 2.846 123.401 120.570 -0.025 0.000 2.894 185 I HA 0.714 4.901 4.170 0.028 0.000 0.302 185 I C -2.232 173.903 176.117 0.030 0.000 1.188 185 I CA -0.814 60.504 61.300 0.030 0.000 1.014 185 I CB 2.656 40.713 38.000 0.096 0.000 1.242 185 I HN 0.793 nan 8.210 nan 0.000 0.430 186 Y N 4.570 124.745 120.300 -0.209 0.000 2.436 186 Y HA 0.666 5.233 4.550 0.029 0.000 0.327 186 Y C -0.914 174.483 175.900 -0.838 0.000 1.138 186 Y CA -0.598 57.212 58.100 -0.483 0.000 1.042 186 Y CB 1.997 40.056 38.460 -0.669 0.000 1.302 186 Y HN 0.537 nan 8.280 nan 0.000 0.439 187 G N 2.335 110.213 108.800 -1.535 0.000 2.544 187 G HA2 0.675 4.651 3.960 0.028 0.000 0.313 187 G HA3 0.675 4.651 3.960 0.028 0.000 0.313 187 G C -0.660 173.586 174.900 -1.089 0.000 1.316 187 G CA -0.363 43.529 45.100 -2.012 0.000 0.944 187 G HN 1.288 nan 8.290 nan 0.000 0.489 188 G N 0.105 108.670 108.800 -0.392 0.000 2.320 188 G HA2 0.630 4.606 3.960 0.028 0.000 0.296 188 G HA3 0.630 4.606 3.960 0.028 0.000 0.296 188 G C -0.254 174.835 174.900 0.316 0.000 1.306 188 G CA 0.291 45.370 45.100 -0.036 0.000 0.836 188 G HN 1.470 nan 8.290 nan 0.000 0.517 189 S N -1.224 114.642 115.700 0.278 0.000 2.719 189 S HA 0.630 5.117 4.470 0.028 0.000 0.285 189 S C 0.765 175.601 174.600 0.393 0.000 1.137 189 S CA -0.229 58.149 58.200 0.297 0.000 1.012 189 S CB 1.376 64.695 63.200 0.199 0.000 1.134 189 S HN 1.147 nan 8.310 nan 0.000 0.544 190 F N 1.427 121.450 119.950 0.123 0.000 2.780 190 F HA 0.342 4.885 4.527 0.027 0.000 0.299 190 F C 1.306 177.115 175.800 0.015 0.000 1.146 190 F CA -0.162 57.857 58.000 0.032 0.000 1.428 190 F CB -0.634 38.288 39.000 -0.129 0.000 1.115 190 F HN 0.695 nan 8.300 nan 0.000 0.583 191 R N 0.640 121.160 120.500 0.033 0.000 3.387 191 R HA -0.256 4.101 4.340 0.028 0.000 0.254 191 R C 0.662 176.849 176.300 -0.188 0.000 1.006 191 R CA 0.639 56.698 56.100 -0.068 0.000 0.677 191 R CB -2.494 27.750 30.300 -0.094 0.000 1.063 191 R HN 0.332 nan 8.270 nan 0.000 0.453 192 S N -2.205 113.430 115.700 -0.107 0.000 3.473 192 S HA -0.247 4.239 4.470 0.028 0.000 0.339 192 S C 1.228 175.628 174.600 -0.332 0.000 1.148 192 S CA 1.775 59.924 58.200 -0.085 0.000 0.969 192 S CB -1.207 61.972 63.200 -0.035 0.000 0.936 192 S HN 1.260 nan 8.310 nan 0.000 0.530 193 G N 0.047 108.237 108.800 -1.017 0.000 2.162 193 G HA2 -0.348 3.628 3.960 0.028 0.000 0.260 193 G HA3 -0.348 3.628 3.960 0.028 0.000 0.260 193 G C 0.403 175.004 174.900 -0.499 0.000 0.976 193 G CA 0.509 44.989 45.100 -1.034 0.000 0.655 193 G HN 0.571 nan 8.290 nan 0.000 0.533 194 Q N -0.699 118.870 119.800 -0.385 0.000 2.557 194 Q HA 0.087 4.443 4.340 0.028 0.000 0.217 194 Q C 1.990 177.838 176.000 -0.252 0.000 0.978 194 Q CA 1.140 56.790 55.803 -0.256 0.000 0.950 194 Q CB 0.114 28.713 28.738 -0.232 0.000 0.991 194 Q HN 0.778 nan 8.270 nan 0.000 0.533 195 R N -0.671 119.650 120.500 -0.298 0.000 2.478 195 R HA 0.055 4.411 4.340 0.028 0.000 0.377 195 R C 1.052 177.216 176.300 -0.227 0.000 0.853 195 R CA 0.022 55.989 56.100 -0.223 0.000 1.113 195 R CB 0.538 30.741 30.300 -0.163 0.000 1.725 195 R HN 0.085 nan 8.270 nan 0.000 0.524 196 E N 0.136 120.150 120.200 -0.310 0.000 2.097 196 E HA -0.207 4.159 4.350 0.028 0.000 0.196 196 E C 1.315 177.712 176.600 -0.338 0.000 1.000 196 E CA 1.785 58.059 56.400 -0.209 0.000 0.804 196 E CB 0.084 29.705 29.700 -0.131 0.000 0.740 196 E HN 0.209 nan 8.360 nan 0.000 0.454 197 S N -0.138 115.124 115.700 -0.730 0.000 2.359 197 S HA -0.165 4.321 4.470 0.028 0.000 0.224 197 S C 1.833 176.215 174.600 -0.364 0.000 1.035 197 S CA 1.295 58.960 58.200 -0.891 0.000 1.018 197 S CB -0.083 62.607 63.200 -0.850 0.000 0.876 197 S HN 0.158 nan 8.310 nan 0.000 0.448 198 K N 0.827 121.098 120.400 -0.215 0.000 2.057 198 K HA 0.041 4.377 4.320 0.028 0.000 0.206 198 K C 2.187 178.786 176.600 -0.002 0.000 1.050 198 K CA 1.224 57.479 56.287 -0.053 0.000 0.935 198 K CB -0.636 31.884 32.500 0.033 0.000 0.715 198 K HN 0.506 nan 8.250 nan 0.000 0.439 199 M N 0.480 120.066 119.600 -0.023 0.000 2.108 199 M HA -0.154 4.343 4.480 0.028 0.000 0.261 199 M C 2.278 178.628 176.300 0.082 0.000 1.066 199 M CA 1.301 56.635 55.300 0.055 0.000 1.107 199 M CB -0.415 32.397 32.600 0.352 0.000 1.356 199 M HN -0.161 nan 8.290 nan 0.000 0.406 200 V N -0.120 119.730 119.914 -0.108 0.000 2.379 200 V HA -0.180 3.956 4.120 0.028 0.000 0.245 200 V C 2.433 178.492 176.094 -0.057 0.000 1.044 200 V CA 1.530 63.653 62.300 -0.296 0.000 1.036 200 V CB -0.590 31.036 31.823 -0.329 0.000 0.664 200 V HN 0.387 nan 8.190 nan 0.000 0.453 201 E N -0.023 120.089 120.200 -0.147 0.000 2.038 201 E HA -0.201 4.165 4.350 0.028 0.000 0.195 201 E C 2.004 178.412 176.600 -0.320 0.000 1.000 201 E CA 1.784 58.007 56.400 -0.295 0.000 0.803 201 E CB -0.239 29.131 29.700 -0.550 0.000 0.750 201 E HN 0.636 nan 8.360 nan 0.000 0.448 202 F N -0.572 119.363 119.950 -0.025 0.000 2.569 202 F HA 0.110 4.654 4.527 0.028 0.000 0.295 202 F C 2.106 177.876 175.800 -0.049 0.000 1.115 202 F CA 0.406 58.376 58.000 -0.049 0.000 1.450 202 F CB 0.136 39.073 39.000 -0.106 0.000 1.107 202 F HN -0.067 nan 8.300 nan 0.000 0.563 203 L N -2.367 118.953 121.223 0.161 0.000 2.701 203 L HA 0.232 4.589 4.340 0.028 0.000 0.238 203 L C -0.519 176.347 176.870 -0.006 0.000 1.106 203 L CA -0.017 54.853 54.840 0.050 0.000 0.898 203 L CB 0.134 42.171 42.059 -0.036 0.000 1.188 203 L HN -0.193 nan 8.230 nan 0.000 0.508 204 F N 0.158 120.035 119.950 -0.121 0.000 2.470 204 F HA 0.334 4.877 4.527 0.027 0.000 0.329 204 F C 0.588 176.382 175.800 -0.009 0.000 1.072 204 F CA -1.500 56.435 58.000 -0.107 0.000 0.989 204 F CB 0.792 39.696 39.000 -0.159 0.000 1.193 204 F HN -0.022 nan 8.300 nan 0.000 0.481 205 D N 0.531 121.046 120.400 0.192 0.000 2.686 205 D HA -0.182 4.474 4.640 0.028 0.000 0.235 205 D C 1.207 177.558 176.300 0.085 0.000 1.160 205 D CA 1.292 55.382 54.000 0.150 0.000 0.645 205 D CB -0.956 39.961 40.800 0.194 0.000 1.039 205 D HN 0.769 nan 8.370 nan 0.000 0.423 206 T N -4.527 110.055 114.554 0.046 0.000 3.015 206 T HA 0.362 4.729 4.350 0.028 0.000 0.250 206 T C 1.727 176.439 174.700 0.020 0.000 1.057 206 T CA 1.100 63.218 62.100 0.030 0.000 1.066 206 T CB 0.924 69.801 68.868 0.016 0.000 0.959 206 T HN 0.650 nan 8.240 nan 0.000 0.488 207 G N 1.374 110.182 108.800 0.014 0.000 2.184 207 G HA2 -0.203 3.774 3.960 0.028 0.000 0.264 207 G HA3 -0.203 3.774 3.960 0.028 0.000 0.264 207 G C -0.074 174.825 174.900 -0.002 0.000 0.975 207 G CA 0.433 45.540 45.100 0.012 0.000 0.642 207 G HN 0.645 nan 8.290 nan 0.000 0.536 208 L N -0.212 121.002 121.223 -0.015 0.000 2.358 208 L HA 0.507 4.864 4.340 0.028 0.000 0.268 208 L C 0.559 177.403 176.870 -0.043 0.000 1.032 208 L CA -1.214 53.610 54.840 -0.027 0.000 0.805 208 L CB 1.084 43.124 42.059 -0.032 0.000 1.253 208 L HN 0.086 nan 8.230 nan 0.000 0.452 209 N N 2.188 120.862 118.700 -0.044 0.000 2.448 209 N HA 0.315 5.071 4.740 0.028 0.000 0.250 209 N C -1.110 174.361 175.510 -0.065 0.000 1.136 209 N CA 0.114 53.133 53.050 -0.050 0.000 0.953 209 N CB -0.085 38.378 38.487 -0.040 0.000 1.251 209 N HN 0.383 nan 8.380 nan 0.000 0.502 210 I N 1.376 121.892 120.570 -0.091 0.000 2.474 210 I HA 0.315 4.502 4.170 0.028 0.000 0.294 210 I C 0.192 176.228 176.117 -0.135 0.000 1.005 210 I CA -0.866 60.366 61.300 -0.113 0.000 1.113 210 I CB 1.898 39.811 38.000 -0.145 0.000 1.289 210 I HN 0.406 nan 8.210 nan 0.000 0.436 211 E N 5.148 125.294 120.200 -0.090 0.000 2.212 211 E HA 0.419 4.786 4.350 0.028 0.000 0.268 211 E C -1.840 174.755 176.600 -0.008 0.000 0.902 211 E CA -0.622 55.743 56.400 -0.058 0.000 0.779 211 E CB 2.065 31.774 29.700 0.015 0.000 1.172 211 E HN 0.382 nan 8.360 nan 0.000 0.409 212 F N 6.382 126.164 119.950 -0.279 0.000 2.434 212 F HA 0.370 4.913 4.527 0.027 0.000 0.355 212 F C -1.468 174.306 175.800 -0.043 0.000 1.115 212 F CA -1.426 56.410 58.000 -0.273 0.000 1.010 212 F CB 0.265 38.776 39.000 -0.815 0.000 1.234 212 F HN 0.402 nan 8.300 nan 0.000 0.439 213 F N 3.013 123.167 119.950 0.341 0.000 2.457 213 F HA 0.994 5.537 4.527 0.027 0.000 0.330 213 F C 0.349 176.357 175.800 0.347 0.000 1.069 213 F CA -0.532 57.626 58.000 0.262 0.000 1.009 213 F CB 0.784 39.851 39.000 0.111 0.000 1.276 213 F HN 0.844 nan 8.300 nan 0.000 0.492 214 G N 1.310 110.351 108.800 0.401 0.000 2.396 214 G HA2 -0.204 3.773 3.960 0.028 0.000 0.254 214 G HA3 -0.204 3.773 3.960 0.028 0.000 0.254 214 G C -0.204 174.840 174.900 0.239 0.000 1.248 214 G CA -0.258 44.999 45.100 0.261 0.000 1.033 214 G HN 0.776 nan 8.290 nan 0.000 0.502 215 N N 0.909 119.729 118.700 0.199 0.000 2.457 215 N HA 0.165 4.922 4.740 0.028 0.000 0.180 215 N C 1.425 177.013 175.510 0.131 0.000 1.050 215 N CA 1.070 54.211 53.050 0.152 0.000 0.906 215 N CB -0.136 38.431 38.487 0.134 0.000 0.968 215 N HN 1.064 nan 8.380 nan 0.000 0.445 216 A N 1.544 124.467 122.820 0.172 0.000 2.498 216 A HA 0.276 4.612 4.320 0.028 0.000 0.239 216 A C 0.419 177.990 177.584 -0.021 0.000 1.068 216 A CA 0.270 52.349 52.037 0.070 0.000 0.766 216 A CB 0.465 19.450 19.000 -0.026 0.000 1.003 216 A HN 0.057 nan 8.150 nan 0.000 0.497 217 R N 0.624 120.943 120.500 -0.303 0.000 2.771 217 R HA 0.243 4.599 4.340 0.028 0.000 0.274 217 R C 0.718 176.393 176.300 -1.042 0.000 0.987 217 R CA -0.649 55.067 56.100 -0.640 0.000 0.908 217 R CB 1.274 31.383 30.300 -0.319 0.000 1.213 217 R HN 1.017 nan 8.270 nan 0.000 0.468 218 E N 1.954 121.262 120.200 -1.486 0.000 2.097 218 E HA -0.242 4.125 4.350 0.028 0.000 0.196 218 E C 1.011 177.500 176.600 -0.185 0.000 1.000 218 E CA 1.943 57.794 56.400 -0.915 0.000 0.804 218 E CB 0.236 29.628 29.700 -0.513 0.000 0.740 218 E HN 0.485 nan 8.360 nan 0.000 0.454 219 K N -0.008 120.281 120.400 -0.186 0.000 2.442 219 K HA -0.174 4.162 4.320 0.028 0.000 0.198 219 K C 1.731 178.250 176.600 -0.136 0.000 1.044 219 K CA 1.277 57.524 56.287 -0.067 0.000 0.948 219 K CB -0.059 32.392 32.500 -0.082 0.000 0.762 219 K HN 0.227 nan 8.250 nan 0.000 0.472 220 Q N 0.213 119.804 119.800 -0.350 0.000 2.311 220 Q HA 0.025 4.382 4.340 0.028 0.000 0.203 220 Q C -0.300 175.232 176.000 -0.780 0.000 0.954 220 Q CA 0.482 55.803 55.803 -0.803 0.000 0.885 220 Q CB 0.057 27.838 28.738 -1.596 0.000 0.963 220 Q HN 0.295 nan 8.270 nan 0.000 0.471 221 F N 1.960 121.763 119.950 -0.245 0.000 2.451 221 F HA 0.158 4.701 4.527 0.027 0.000 0.356 221 F C 0.800 176.792 175.800 0.320 0.000 1.178 221 F CA -0.148 57.916 58.000 0.107 0.000 1.210 221 F CB 0.251 39.268 39.000 0.028 0.000 1.504 221 F HN -0.036 nan 8.300 nan 0.000 0.598 222 K N -0.320 120.253 120.400 0.288 0.000 2.564 222 K HA 0.140 4.477 4.320 0.028 0.000 0.201 222 K C -0.001 176.684 176.600 0.141 0.000 1.086 222 K CA -0.514 55.893 56.287 0.201 0.000 1.062 222 K CB 0.295 32.852 32.500 0.095 0.000 0.849 222 K HN 0.195 nan 8.250 nan 0.000 0.529 223 N N 3.535 122.355 118.700 0.199 0.000 2.452 223 N HA 0.061 4.817 4.740 0.028 0.000 0.266 223 N C -1.426 174.081 175.510 -0.004 0.000 1.175 223 N CA -1.515 51.594 53.050 0.098 0.000 0.945 223 N CB 1.215 39.805 38.487 0.172 0.000 1.063 223 N HN 0.044 nan 8.380 nan 0.000 0.472 224 P HA -0.124 nan 4.420 nan 0.000 0.223 224 P C 0.405 177.594 177.300 -0.184 0.000 1.144 224 P CA 1.214 64.253 63.100 -0.102 0.000 0.783 224 P CB 0.409 32.057 31.700 -0.087 0.000 0.771 225 K N -1.197 118.975 120.400 -0.379 0.000 2.365 225 K HA -0.048 4.289 4.320 0.028 0.000 0.199 225 K C 0.027 176.238 176.600 -0.648 0.000 1.045 225 K CA 0.862 56.778 56.287 -0.619 0.000 0.962 225 K CB -0.140 31.761 32.500 -0.998 0.000 0.759 225 K HN 0.289 nan 8.250 nan 0.000 0.469 226 Y N 0.297 120.630 120.300 0.055 0.000 2.584 226 Y HA 0.323 4.889 4.550 0.028 0.000 0.358 226 Y C -2.656 173.327 175.900 0.138 0.000 1.028 226 Y CA -3.709 54.437 58.100 0.076 0.000 1.148 226 Y CB 0.032 38.539 38.460 0.078 0.000 1.126 226 Y HN -0.097 nan 8.280 nan 0.000 0.658 227 P HA 0.186 nan 4.420 nan 0.000 0.272 227 P C -0.414 177.014 177.300 0.214 0.000 1.240 227 P CA -0.041 63.103 63.100 0.073 0.000 0.791 227 P CB 0.948 32.640 31.700 -0.013 0.000 0.978 228 W N -1.563 119.772 121.300 0.058 0.000 3.153 228 W HA 0.331 5.008 4.660 0.028 0.000 0.316 228 W C -1.000 175.592 176.519 0.122 0.000 1.255 228 W CA -0.655 56.753 57.345 0.106 0.000 1.192 228 W CB 0.430 29.985 29.460 0.159 0.000 1.400 228 W HN 0.139 nan 8.180 nan 0.000 0.568 229 T N 0.804 115.599 114.554 0.401 0.000 3.087 229 T HA 0.125 4.492 4.350 0.028 0.000 0.237 229 T C 0.051 175.019 174.700 0.447 0.000 0.990 229 T CA 0.644 62.880 62.100 0.227 0.000 1.160 229 T CB 0.377 69.328 68.868 0.138 0.000 0.923 229 T HN 0.183 nan 8.240 nan 0.000 0.442 230 K N 1.578 122.258 120.400 0.466 0.000 2.358 230 K HA 0.750 5.087 4.320 0.028 0.000 0.260 230 K C -0.873 175.855 176.600 0.213 0.000 0.956 230 K CA -0.499 55.991 56.287 0.338 0.000 0.834 230 K CB 2.181 34.776 32.500 0.158 0.000 1.102 230 K HN 0.256 nan 8.250 nan 0.000 0.431 231 A N 4.116 126.943 122.820 0.013 0.000 2.252 231 A HA 0.619 4.955 4.320 0.028 0.000 0.305 231 A C -2.140 175.086 177.584 -0.598 0.000 1.097 231 A CA -1.344 50.257 52.037 -0.726 0.000 0.849 231 A CB -0.011 18.491 19.000 -0.829 0.000 1.142 231 A HN 0.500 nan 8.150 nan 0.000 0.499 232 P HA 0.315 nan 4.420 nan 0.000 0.279 232 P C -0.760 176.276 177.300 -0.441 0.000 1.282 232 P CA -0.288 62.462 63.100 -0.584 0.000 0.788 232 P CB 0.518 31.816 31.700 -0.671 0.000 1.139 233 V N 0.888 120.621 119.914 -0.300 0.000 2.432 233 V HA 0.146 4.282 4.120 0.028 0.000 0.271 233 V C 0.123 176.095 176.094 -0.204 0.000 1.046 233 V CA -0.066 62.149 62.300 -0.141 0.000 0.945 233 V CB -0.677 31.110 31.823 -0.059 0.000 0.992 233 V HN 0.282 nan 8.190 nan 0.000 0.471 234 F N 3.434 123.367 119.950 -0.029 0.000 2.390 234 F HA 0.320 4.863 4.527 0.027 0.000 0.361 234 F C 1.493 177.325 175.800 0.052 0.000 1.124 234 F CA -0.440 57.567 58.000 0.012 0.000 1.149 234 F CB 1.403 40.358 39.000 -0.074 0.000 1.160 234 F HN 0.602 nan 8.300 nan 0.000 0.501 235 T N -0.235 114.446 114.554 0.211 0.000 3.069 235 T HA 0.545 4.911 4.350 0.028 0.000 0.252 235 T C 0.783 175.587 174.700 0.172 0.000 1.053 235 T CA 0.080 62.278 62.100 0.164 0.000 0.964 235 T CB -0.326 68.612 68.868 0.117 0.000 1.005 235 T HN 1.020 nan 8.240 nan 0.000 0.532 236 G N 1.258 110.192 108.800 0.223 0.000 2.712 236 G HA2 -0.086 3.891 3.960 0.028 0.000 0.683 236 G HA3 -0.086 3.891 3.960 0.028 0.000 0.683 236 G C -0.845 174.195 174.900 0.234 0.000 1.320 236 G CA -0.662 44.551 45.100 0.189 0.000 0.847 236 G HN 0.575 nan 8.290 nan 0.000 0.553 237 K N -0.415 120.099 120.400 0.191 0.000 2.154 237 K HA 0.731 5.067 4.320 0.028 0.000 0.264 237 K C 0.737 177.439 176.600 0.171 0.000 1.008 237 K CA -0.319 56.095 56.287 0.211 0.000 0.937 237 K CB 0.478 33.075 32.500 0.161 0.000 1.002 237 K HN 0.963 nan 8.250 nan 0.000 0.469 238 I N -0.600 120.087 120.570 0.195 0.000 3.074 238 I HA 0.544 4.731 4.170 0.028 0.000 0.310 238 I C -2.645 173.554 176.117 0.135 0.000 1.153 238 I CA -3.001 58.370 61.300 0.118 0.000 0.993 238 I CB 1.855 39.877 38.000 0.038 0.000 1.237 238 I HN 0.442 nan 8.210 nan 0.000 0.443 239 P HA 0.182 nan 4.420 nan 0.000 0.269 239 P C 0.557 177.949 177.300 0.155 0.000 1.209 239 P CA -0.376 62.801 63.100 0.128 0.000 0.776 239 P CB 0.648 32.411 31.700 0.106 0.000 0.876 240 M N 2.795 122.515 119.600 0.201 0.000 2.149 240 M HA -0.197 4.299 4.480 0.028 0.000 0.261 240 M C 1.151 177.587 176.300 0.226 0.000 1.064 240 M CA 1.928 57.370 55.300 0.237 0.000 1.102 240 M CB -0.346 32.444 32.600 0.318 0.000 1.369 240 M HN 0.334 nan 8.290 nan 0.000 0.408 241 N N -0.226 118.605 118.700 0.218 0.000 2.575 241 N HA -0.115 4.642 4.740 0.028 0.000 0.192 241 N C 0.625 176.162 175.510 0.045 0.000 1.200 241 N CA 0.773 53.907 53.050 0.141 0.000 0.897 241 N CB -0.260 38.219 38.487 -0.014 0.000 0.990 241 N HN 0.391 nan 8.380 nan 0.000 0.449 242 M N -0.540 119.089 119.600 0.050 0.000 2.300 242 M HA 0.228 4.724 4.480 0.028 0.000 0.313 242 M C 1.149 177.441 176.300 -0.013 0.000 0.988 242 M CA -0.072 55.226 55.300 -0.002 0.000 1.012 242 M CB 0.353 32.944 32.600 -0.016 0.000 1.586 242 M HN -0.066 nan 8.290 nan 0.000 0.562 243 V N 0.062 120.004 119.914 0.048 0.000 2.343 243 V HA -0.224 3.912 4.120 0.028 0.000 0.247 243 V C 2.328 178.443 176.094 0.034 0.000 1.051 243 V CA 2.109 64.461 62.300 0.086 0.000 1.036 243 V CB -0.706 31.209 31.823 0.153 0.000 0.654 243 V HN 0.427 nan 8.190 nan 0.000 0.451 244 S N -0.671 115.034 115.700 0.008 0.000 2.368 244 S HA -0.198 4.289 4.470 0.028 0.000 0.224 244 S C 1.935 176.510 174.600 -0.043 0.000 1.029 244 S CA 1.463 59.657 58.200 -0.011 0.000 0.988 244 S CB -0.254 62.931 63.200 -0.025 0.000 0.838 244 S HN 0.689 nan 8.310 nan 0.000 0.462 245 E N 0.821 120.982 120.200 -0.065 0.000 2.110 245 E HA -0.193 4.174 4.350 0.028 0.000 0.193 245 E C 2.059 178.593 176.600 -0.110 0.000 0.988 245 E CA 1.076 57.426 56.400 -0.083 0.000 0.804 245 E CB -0.073 29.577 29.700 -0.084 0.000 0.745 245 E HN 0.190 nan 8.360 nan 0.000 0.458 246 K N 1.244 121.548 120.400 -0.159 0.000 2.025 246 K HA -0.123 4.214 4.320 0.028 0.000 0.207 246 K C 1.709 178.183 176.600 -0.209 0.000 1.049 246 K CA 1.384 57.499 56.287 -0.287 0.000 0.933 246 K CB -0.131 32.009 32.500 -0.600 0.000 0.714 246 K HN -0.021 nan 8.250 nan 0.000 0.438 247 N N 0.312 118.956 118.700 -0.093 0.000 2.137 247 N HA -0.120 4.636 4.740 0.028 0.000 0.190 247 N C 1.540 177.032 175.510 -0.030 0.000 1.017 247 N CA 1.477 54.525 53.050 -0.003 0.000 0.859 247 N CB -0.428 38.079 38.487 0.033 0.000 1.002 247 N HN 0.153 nan 8.380 nan 0.000 0.428 248 S N 0.935 116.610 115.700 -0.042 0.000 2.500 248 S HA -0.047 4.440 4.470 0.028 0.000 0.239 248 S C 1.584 176.156 174.600 -0.046 0.000 0.989 248 S CA 0.578 58.757 58.200 -0.036 0.000 0.951 248 S CB -0.016 63.161 63.200 -0.037 0.000 0.759 248 S HN 0.337 nan 8.310 nan 0.000 0.523 249 Q N 0.367 120.128 119.800 -0.064 0.000 2.435 249 Q HA 0.237 4.593 4.340 0.028 0.000 0.207 249 Q C 0.720 176.689 176.000 -0.052 0.000 0.956 249 Q CA 0.268 56.032 55.803 -0.064 0.000 0.917 249 Q CB -0.102 28.585 28.738 -0.086 0.000 0.997 249 Q HN 0.562 nan 8.270 nan 0.000 0.497 250 A N -0.158 122.634 122.820 -0.045 0.000 2.299 250 A HA 0.470 4.807 4.320 0.028 0.000 0.332 250 A C 0.973 178.529 177.584 -0.048 0.000 1.131 250 A CA -0.573 51.438 52.037 -0.043 0.000 0.844 250 A CB 0.706 19.686 19.000 -0.035 0.000 1.251 250 A HN 0.108 nan 8.150 nan 0.000 0.486 251 I N 0.192 120.727 120.570 -0.057 0.000 2.353 251 I HA 0.017 4.203 4.170 0.028 0.000 0.248 251 I C 1.227 177.299 176.117 -0.075 0.000 1.119 251 I CA 1.679 62.938 61.300 -0.069 0.000 1.417 251 I CB -0.064 37.886 38.000 -0.083 0.000 1.078 251 I HN 0.665 nan 8.210 nan 0.000 0.421 252 A N 0.163 122.939 122.820 -0.075 0.000 2.556 252 A HA 0.860 5.197 4.320 0.028 0.000 0.294 252 A C -1.251 176.290 177.584 -0.072 0.000 1.091 252 A CA -0.346 51.641 52.037 -0.083 0.000 0.704 252 A CB 1.383 20.319 19.000 -0.106 0.000 1.300 252 A HN 0.080 nan 8.150 nan 0.000 0.406 253 A N 0.568 123.339 122.820 -0.081 0.000 2.374 253 A HA 0.668 5.004 4.320 0.028 0.000 0.305 253 A C -1.013 176.500 177.584 -0.119 0.000 1.053 253 A CA -0.460 51.532 52.037 -0.075 0.000 0.726 253 A CB 1.036 20.002 19.000 -0.057 0.000 1.229 253 A HN 1.733 nan 8.150 nan 0.000 0.431 254 L N 3.163 124.323 121.223 -0.105 0.000 2.371 254 L HA 0.541 4.897 4.340 0.028 0.000 0.272 254 L C -0.792 175.983 176.870 -0.159 0.000 1.124 254 L CA -0.054 54.685 54.840 -0.168 0.000 0.816 254 L CB 0.526 42.475 42.059 -0.182 0.000 1.129 254 L HN 0.534 nan 8.230 nan 0.000 0.448 255 I N 7.035 127.415 120.570 -0.316 0.000 2.382 255 I HA 0.434 4.620 4.170 0.028 0.000 0.286 255 I C -0.084 175.702 176.117 -0.552 0.000 1.002 255 I CA -0.255 60.787 61.300 -0.431 0.000 1.135 255 I CB 0.965 38.656 38.000 -0.514 0.000 1.288 255 I HN 0.669 nan 8.210 nan 0.000 0.448 256 I N 2.417 122.696 120.570 -0.485 0.000 3.279 256 I HA 1.036 5.223 4.170 0.028 0.000 0.315 256 I C -0.248 175.693 176.117 -0.294 0.000 1.187 256 I CA -0.795 60.277 61.300 -0.379 0.000 0.953 256 I CB 2.616 40.507 38.000 -0.182 0.000 1.279 256 I HN 0.510 nan 8.210 nan 0.000 0.465 257 G N 0.616 109.426 108.800 0.016 0.000 2.645 257 G HA2 0.454 4.431 3.960 0.028 0.000 0.292 257 G HA3 0.454 4.431 3.960 0.028 0.000 0.292 257 G C -2.041 172.882 174.900 0.039 0.000 1.415 257 G CA -0.593 44.624 45.100 0.196 0.000 0.785 257 G HN 0.623 nan 8.290 nan 0.000 0.483 258 D N 0.252 120.477 120.400 -0.293 0.000 2.368 258 D HA 0.146 4.803 4.640 0.028 0.000 0.240 258 D C 1.551 177.737 176.300 -0.191 0.000 1.169 258 D CA -0.366 53.373 54.000 -0.434 0.000 0.906 258 D CB 1.476 41.709 40.800 -0.945 0.000 1.187 258 D HN 0.441 nan 8.370 nan 0.000 0.435 259 K N 1.569 121.887 120.400 -0.137 0.000 2.052 259 K HA -0.264 4.073 4.320 0.028 0.000 0.215 259 K C 0.795 177.391 176.600 -0.005 0.000 1.053 259 K CA 1.603 57.865 56.287 -0.043 0.000 0.934 259 K CB -0.203 32.270 32.500 -0.045 0.000 0.717 259 K HN 0.415 nan 8.250 nan 0.000 0.450 260 N N -0.782 117.893 118.700 -0.041 0.000 2.571 260 N HA -0.101 4.655 4.740 0.028 0.000 0.189 260 N C 0.922 176.549 175.510 0.194 0.000 1.154 260 N CA 0.070 53.155 53.050 0.058 0.000 0.907 260 N CB 0.052 38.568 38.487 0.049 0.000 0.977 260 N HN 0.220 nan 8.380 nan 0.000 0.449 261 Y N 0.999 121.228 120.300 -0.118 0.000 2.448 261 Y HA 0.130 4.697 4.550 0.028 0.000 0.289 261 Y C 0.712 176.560 175.900 -0.086 0.000 1.114 261 Y CA -0.305 57.734 58.100 -0.102 0.000 1.235 261 Y CB -0.384 38.048 38.460 -0.046 0.000 1.045 261 Y HN -0.040 nan 8.280 nan 0.000 0.554 262 N N 2.340 121.090 118.700 0.083 0.000 2.412 262 N HA -0.100 4.657 4.740 0.028 0.000 0.258 262 N C -0.107 175.327 175.510 -0.127 0.000 1.236 262 N CA 0.800 53.794 53.050 -0.093 0.000 0.882 262 N CB 0.077 38.587 38.487 0.037 0.000 1.066 262 N HN 0.189 nan 8.380 nan 0.000 0.465 263 D N 0.184 120.433 120.400 -0.253 0.000 2.737 263 D HA -0.220 4.437 4.640 0.028 0.000 0.233 263 D C 0.553 176.781 176.300 -0.120 0.000 1.155 263 D CA 1.005 54.905 54.000 -0.168 0.000 0.667 263 D CB -0.705 40.043 40.800 -0.086 0.000 1.060 263 D HN 0.732 nan 8.370 nan 0.000 0.427 264 N N -1.623 117.008 118.700 -0.115 0.000 2.216 264 N HA 0.028 4.785 4.740 0.028 0.000 0.282 264 N C -0.767 174.722 175.510 -0.034 0.000 0.914 264 N CA 0.191 53.230 53.050 -0.019 0.000 0.805 264 N CB 0.336 38.925 38.487 0.170 0.000 1.883 264 N HN -0.016 nan 8.380 nan 0.000 0.871 265 F N 1.582 121.383 119.950 -0.249 0.000 2.443 265 F HA 0.558 5.101 4.527 0.028 0.000 0.335 265 F C -0.065 175.610 175.800 -0.207 0.000 1.104 265 F CA -0.798 57.044 58.000 -0.263 0.000 1.013 265 F CB 1.407 40.069 39.000 -0.564 0.000 1.136 265 F HN -0.068 nan 8.300 nan 0.000 0.470 266 I N 3.378 123.969 120.570 0.037 0.000 2.503 266 I HA 0.114 4.300 4.170 0.028 0.000 0.277 266 I C 0.316 176.464 176.117 0.051 0.000 1.078 266 I CA -0.430 60.891 61.300 0.034 0.000 1.184 266 I CB 0.381 38.381 38.000 -0.001 0.000 1.353 266 I HN 0.563 nan 8.210 nan 0.000 0.490 267 T N 1.144 115.759 114.554 0.102 0.000 2.748 267 T HA 0.149 4.515 4.350 0.028 0.000 0.304 267 T C 1.337 176.021 174.700 -0.026 0.000 1.041 267 T CA -0.487 61.650 62.100 0.061 0.000 1.033 267 T CB 1.476 70.397 68.868 0.089 0.000 0.995 267 T HN 0.324 nan 8.240 nan 0.000 0.536 268 L N 1.078 122.312 121.223 0.018 0.000 2.043 268 L HA -0.097 4.260 4.340 0.028 0.000 0.212 268 L C 2.946 179.788 176.870 -0.048 0.000 1.075 268 L CA 2.129 56.968 54.840 -0.002 0.000 0.752 268 L CB -0.945 41.089 42.059 -0.042 0.000 0.891 268 L HN 0.889 nan 8.230 nan 0.000 0.432 269 R N -1.607 118.839 120.500 -0.090 0.000 2.159 269 R HA -0.117 4.239 4.340 0.028 0.000 0.237 269 R C 1.835 178.015 176.300 -0.201 0.000 1.131 269 R CA 1.644 57.657 56.100 -0.145 0.000 0.982 269 R CB -1.337 28.838 30.300 -0.209 0.000 0.868 269 R HN 0.289 nan 8.270 nan 0.000 0.453 270 V N 0.694 120.427 119.914 -0.301 0.000 2.332 270 V HA -0.230 3.907 4.120 0.028 0.000 0.248 270 V C 1.913 177.729 176.094 -0.464 0.000 1.055 270 V CA 2.121 64.138 62.300 -0.472 0.000 1.038 270 V CB -0.613 30.795 31.823 -0.692 0.000 0.651 270 V HN 0.461 nan 8.190 nan 0.000 0.450 271 W N 0.023 121.244 121.300 -0.131 0.000 2.453 271 W HA -0.026 4.652 4.660 0.031 0.000 0.289 271 W C 2.481 178.943 176.519 -0.094 0.000 1.215 271 W CA 0.616 57.871 57.345 -0.150 0.000 1.297 271 W CB -0.239 29.073 29.460 -0.246 0.000 1.113 271 W HN 0.204 nan 8.180 nan 0.000 0.551 272 E N -0.174 120.081 120.200 0.092 0.000 2.153 272 E HA -0.149 4.217 4.350 0.028 0.000 0.194 272 E C 1.897 178.516 176.600 0.032 0.000 0.988 272 E CA 1.693 58.125 56.400 0.053 0.000 0.811 272 E CB -0.319 29.387 29.700 0.011 0.000 0.746 272 E HN 0.191 nan 8.360 nan 0.000 0.466 273 T N 0.934 115.477 114.554 -0.019 0.000 2.852 273 T HA -0.064 4.302 4.350 0.028 0.000 0.256 273 T C 1.841 176.545 174.700 0.007 0.000 1.038 273 T CA 0.663 62.741 62.100 -0.036 0.000 1.141 273 T CB -0.110 68.690 68.868 -0.113 0.000 0.869 273 T HN 0.116 nan 8.240 nan 0.000 0.439 274 M N 1.178 120.779 119.600 0.002 0.000 2.149 274 M HA -0.084 4.412 4.480 0.028 0.000 0.261 274 M C 2.223 178.654 176.300 0.217 0.000 1.064 274 M CA 1.634 56.970 55.300 0.059 0.000 1.102 274 M CB -0.209 32.417 32.600 0.044 0.000 1.369 274 M HN 0.294 nan 8.290 nan 0.000 0.408 275 A N -0.242 122.712 122.820 0.225 0.000 2.167 275 A HA 0.039 4.375 4.320 0.028 0.000 0.214 275 A C 1.283 178.954 177.584 0.145 0.000 1.151 275 A CA 0.725 52.900 52.037 0.230 0.000 0.735 275 A CB -0.640 18.539 19.000 0.298 0.000 0.802 275 A HN 0.633 nan 8.150 nan 0.000 0.467 276 S N -0.742 115.044 115.700 0.143 0.000 2.661 276 S HA 0.232 4.719 4.470 0.028 0.000 0.265 276 S C 0.404 175.099 174.600 0.159 0.000 1.225 276 S CA 0.321 58.574 58.200 0.089 0.000 0.986 276 S CB 0.789 64.013 63.200 0.039 0.000 1.008 276 S HN 0.221 nan 8.310 nan 0.000 0.565 277 D N -0.098 120.349 120.400 0.079 0.000 2.328 277 D HA 0.339 4.995 4.640 0.028 0.000 0.226 277 D C 0.265 176.578 176.300 0.022 0.000 1.066 277 D CA 0.150 54.197 54.000 0.078 0.000 0.861 277 D CB -0.206 40.613 40.800 0.031 0.000 0.912 277 D HN 0.759 nan 8.370 nan 0.000 0.521 278 A N -0.018 122.809 122.820 0.011 0.000 2.305 278 A HA 0.530 4.867 4.320 0.028 0.000 0.322 278 A C -0.174 177.389 177.584 -0.034 0.000 1.187 278 A CA -0.649 51.374 52.037 -0.023 0.000 0.825 278 A CB 1.250 20.235 19.000 -0.025 0.000 1.164 278 A HN 0.029 nan 8.150 nan 0.000 0.498 279 V N 3.911 123.790 119.914 -0.057 0.000 2.529 279 V HA 0.034 4.170 4.120 0.028 0.000 0.292 279 V C 0.761 176.829 176.094 -0.043 0.000 1.028 279 V CA 0.259 62.526 62.300 -0.054 0.000 1.074 279 V CB 0.660 32.410 31.823 -0.121 0.000 0.958 279 V HN 0.944 nan 8.190 nan 0.000 0.481 280 M N 7.029 126.644 119.600 0.025 0.000 2.184 280 M HA 0.350 4.847 4.480 0.028 0.000 0.351 280 M C -1.106 175.168 176.300 -0.044 0.000 1.395 280 M CA 0.159 55.440 55.300 -0.032 0.000 1.117 280 M CB 0.086 32.645 32.600 -0.069 0.000 1.708 280 M HN 0.510 nan 8.290 nan 0.000 0.468 281 L N 7.119 128.242 121.223 -0.167 0.000 2.319 281 L HA 0.517 4.874 4.340 0.028 0.000 0.281 281 L C -0.680 175.984 176.870 -0.343 0.000 1.005 281 L CA -0.815 53.883 54.840 -0.237 0.000 0.828 281 L CB 1.500 43.426 42.059 -0.221 0.000 1.227 281 L HN 0.636 nan 8.230 nan 0.000 0.415 282 I N 1.689 121.999 120.570 -0.432 0.000 2.392 282 I HA 0.184 4.371 4.170 0.028 0.000 0.295 282 I C 0.087 176.040 176.117 -0.274 0.000 0.985 282 I CA -0.496 60.551 61.300 -0.421 0.000 1.221 282 I CB 1.620 39.287 38.000 -0.555 0.000 1.366 282 I HN 0.535 nan 8.210 nan 0.000 0.467 283 D N 4.396 124.636 120.400 -0.266 0.000 2.401 283 D HA -0.064 4.593 4.640 0.028 0.000 0.254 283 D C 1.077 177.502 176.300 0.207 0.000 1.192 283 D CA 0.288 54.208 54.000 -0.133 0.000 0.885 283 D CB 0.997 41.745 40.800 -0.085 0.000 1.147 283 D HN 0.573 nan 8.370 nan 0.000 0.478 284 E N 3.147 123.516 120.200 0.281 0.000 2.086 284 E HA -0.306 4.061 4.350 0.028 0.000 0.200 284 E C 1.460 178.232 176.600 0.288 0.000 1.012 284 E CA 1.966 58.579 56.400 0.355 0.000 0.812 284 E CB -0.051 29.818 29.700 0.281 0.000 0.743 284 E HN 0.752 nan 8.360 nan 0.000 0.453 285 E N -1.460 118.888 120.200 0.247 0.000 2.268 285 E HA -0.177 4.189 4.350 0.028 0.000 0.195 285 E C 1.620 178.348 176.600 0.213 0.000 0.995 285 E CA 0.736 57.252 56.400 0.192 0.000 0.836 285 E CB -0.264 29.538 29.700 0.170 0.000 0.763 285 E HN 0.414 nan 8.360 nan 0.000 0.491 286 F N 0.982 121.001 119.950 0.116 0.000 2.259 286 F HA -0.029 4.514 4.527 0.027 0.000 0.298 286 F C 0.503 176.373 175.800 0.117 0.000 1.088 286 F CA 1.234 59.294 58.000 0.100 0.000 1.358 286 F CB 0.508 39.545 39.000 0.062 0.000 1.040 286 F HN -0.088 nan 8.300 nan 0.000 0.505 287 D N -0.548 119.983 120.400 0.218 0.000 2.714 287 D HA 0.096 4.752 4.640 0.028 0.000 0.264 287 D C 0.931 177.338 176.300 0.179 0.000 1.231 287 D CA 0.564 54.652 54.000 0.147 0.000 0.802 287 D CB 0.022 41.019 40.800 0.329 0.000 1.319 287 D HN 0.155 nan 8.370 nan 0.000 0.528 288 T N -0.895 113.697 114.554 0.064 0.000 2.849 288 T HA -0.160 4.207 4.350 0.028 0.000 0.270 288 T C 1.378 175.980 174.700 -0.164 0.000 1.066 288 T CA 0.784 62.875 62.100 -0.015 0.000 1.130 288 T CB 0.004 68.856 68.868 -0.027 0.000 0.864 288 T HN 0.079 nan 8.240 nan 0.000 0.481 289 K N 0.433 120.763 120.400 -0.116 0.000 2.404 289 K HA 0.099 4.435 4.320 0.028 0.000 0.194 289 K C 0.030 176.552 176.600 -0.129 0.000 1.023 289 K CA 0.050 56.238 56.287 -0.164 0.000 1.094 289 K CB -0.423 32.025 32.500 -0.087 0.000 0.841 289 K HN 0.720 nan 8.250 nan 0.000 0.523 290 H N 0.817 119.735 119.070 -0.253 0.000 2.756 290 H HA -0.170 4.403 4.556 0.028 0.000 0.315 290 H C 1.282 176.579 175.328 -0.053 0.000 1.210 290 H CA 0.451 56.303 56.048 -0.327 0.000 1.150 290 H CB -0.953 28.508 29.762 -0.501 0.000 1.463 290 H HN 0.378 nan 8.280 nan 0.000 0.427 291 R N 0.193 120.755 120.500 0.104 0.000 2.200 291 R HA 0.035 4.391 4.340 0.028 0.000 0.208 291 R C 1.715 178.051 176.300 0.060 0.000 1.033 291 R CA 1.181 57.316 56.100 0.058 0.000 1.000 291 R CB 0.045 30.355 30.300 0.017 0.000 0.906 291 R HN 0.411 nan 8.270 nan 0.000 0.462 292 I N 1.174 121.799 120.570 0.092 0.000 2.233 292 I HA -0.017 4.170 4.170 0.028 0.000 0.243 292 I C 1.019 177.110 176.117 -0.043 0.000 1.093 292 I CA 1.163 62.459 61.300 -0.006 0.000 1.380 292 I CB 0.143 38.115 38.000 -0.047 0.000 1.067 292 I HN 0.065 nan 8.210 nan 0.000 0.413 293 I N 0.408 120.992 120.570 0.023 0.000 2.586 293 I HA 0.095 4.281 4.170 0.028 0.000 0.288 293 I C -0.618 175.548 176.117 0.083 0.000 1.147 293 I CA -0.532 60.719 61.300 -0.081 0.000 1.047 293 I CB 1.778 39.502 38.000 -0.461 0.000 1.244 293 I HN -0.073 nan 8.210 nan 0.000 0.429 294 N N 4.794 123.528 118.700 0.057 0.000 3.210 294 N HA 0.037 4.794 4.740 0.028 0.000 0.314 294 N C -1.050 174.539 175.510 0.133 0.000 1.291 294 N CA 0.412 53.522 53.050 0.099 0.000 1.202 294 N CB 0.013 38.539 38.487 0.065 0.000 1.475 294 N HN 0.450 nan 8.380 nan 0.000 0.554 295 D N -0.143 120.377 120.400 0.200 0.000 2.470 295 D HA 0.204 4.861 4.640 0.028 0.000 0.233 295 D C 0.394 176.886 176.300 0.319 0.000 1.372 295 D CA -0.465 53.700 54.000 0.274 0.000 0.994 295 D CB 1.289 42.334 40.800 0.409 0.000 1.377 295 D HN 0.203 nan 8.370 nan 0.000 0.586 296 A N 3.997 126.938 122.820 0.202 0.000 2.131 296 A HA -0.166 4.170 4.320 0.028 0.000 0.220 296 A C 1.891 179.586 177.584 0.184 0.000 1.158 296 A CA 1.044 53.179 52.037 0.164 0.000 0.665 296 A CB -0.185 18.933 19.000 0.198 0.000 0.795 296 A HN 0.615 nan 8.150 nan 0.000 0.460 297 R N -1.748 118.821 120.500 0.116 0.000 2.189 297 R HA -0.058 4.298 4.340 0.028 0.000 0.223 297 R C 0.871 177.056 176.300 -0.191 0.000 1.092 297 R CA 1.210 57.267 56.100 -0.071 0.000 0.989 297 R CB -0.317 29.862 30.300 -0.202 0.000 0.876 297 R HN 0.602 nan 8.270 nan 0.000 0.457 298 F N -1.040 118.878 119.950 -0.054 0.000 2.811 298 F HA 0.082 4.626 4.527 0.028 0.000 0.301 298 F C 0.095 175.603 175.800 -0.487 0.000 1.151 298 F CA 0.135 57.973 58.000 -0.269 0.000 1.412 298 F CB 0.168 38.950 39.000 -0.362 0.000 1.113 298 F HN -0.132 nan 8.300 nan 0.000 0.579 299 Y N -0.431 119.835 120.300 -0.056 0.000 2.409 299 Y HA 0.549 5.115 4.550 0.028 0.000 0.339 299 Y C -0.020 175.865 175.900 -0.025 0.000 1.033 299 Y CA -2.157 55.898 58.100 -0.076 0.000 1.094 299 Y CB 1.459 39.826 38.460 -0.155 0.000 1.210 299 Y HN -0.292 nan 8.280 nan 0.000 0.456 300 V N -0.436 119.540 119.914 0.104 0.000 2.638 300 V HA 0.504 4.641 4.120 0.028 0.000 0.306 300 V C -0.170 176.077 176.094 0.254 0.000 1.052 300 V CA -0.804 61.575 62.300 0.132 0.000 0.885 300 V CB 2.109 33.965 31.823 0.055 0.000 0.999 300 V HN 0.881 nan 8.190 nan 0.000 0.424 301 N N 2.676 121.535 118.700 0.266 0.000 2.409 301 N HA 0.087 4.844 4.740 0.028 0.000 0.174 301 N C 0.083 175.759 175.510 0.275 0.000 1.037 301 N CA 1.213 54.422 53.050 0.265 0.000 0.898 301 N CB 0.371 38.958 38.487 0.166 0.000 1.010 301 N HN 1.022 nan 8.380 nan 0.000 0.445 302 N N -1.855 116.995 118.700 0.250 0.000 3.308 302 N HA 0.117 4.873 4.740 0.028 0.000 0.276 302 N C 0.272 175.771 175.510 -0.019 0.000 1.533 302 N CA -0.682 52.347 53.050 -0.034 0.000 0.878 302 N CB 1.176 39.634 38.487 -0.049 0.000 1.566 302 N HN -0.313 nan 8.380 nan 0.000 0.546 303 R N -0.494 119.874 120.500 -0.220 0.000 2.096 303 R HA -0.125 4.232 4.340 0.028 0.000 0.240 303 R C 1.670 177.990 176.300 0.033 0.000 1.139 303 R CA 2.266 58.316 56.100 -0.083 0.000 0.952 303 R CB -0.845 29.393 30.300 -0.103 0.000 0.854 303 R HN 0.664 nan 8.270 nan 0.000 0.436 304 A N 0.879 123.710 122.820 0.019 0.000 1.892 304 A HA -0.271 4.066 4.320 0.028 0.000 0.218 304 A C 2.054 179.672 177.584 0.056 0.000 1.188 304 A CA 1.924 53.983 52.037 0.035 0.000 0.631 304 A CB -0.718 18.298 19.000 0.027 0.000 0.822 304 A HN 0.662 nan 8.150 nan 0.000 0.447 305 E N -0.604 119.644 120.200 0.080 0.000 2.150 305 E HA -0.148 4.219 4.350 0.028 0.000 0.193 305 E C 1.915 178.567 176.600 0.086 0.000 0.985 305 E CA 0.897 57.349 56.400 0.086 0.000 0.814 305 E CB -0.145 29.621 29.700 0.110 0.000 0.752 305 E HN 0.477 nan 8.360 nan 0.000 0.466 306 L N 1.146 122.452 121.223 0.139 0.000 2.017 306 L HA -0.152 4.205 4.340 0.028 0.000 0.208 306 L C 2.122 179.021 176.870 0.049 0.000 1.073 306 L CA 1.614 56.522 54.840 0.114 0.000 0.745 306 L CB -0.673 41.538 42.059 0.254 0.000 0.894 306 L HN 0.325 nan 8.230 nan 0.000 0.432 307 I N 0.173 120.775 120.570 0.053 0.000 2.226 307 I HA -0.309 3.878 4.170 0.028 0.000 0.245 307 I C 2.229 178.352 176.117 0.011 0.000 1.100 307 I CA 1.331 62.646 61.300 0.025 0.000 1.374 307 I CB -0.416 37.603 38.000 0.031 0.000 1.057 307 I HN 0.267 nan 8.210 nan 0.000 0.413 308 D N 0.522 120.934 120.400 0.021 0.000 2.097 308 D HA -0.193 4.464 4.640 0.028 0.000 0.195 308 D C 2.226 178.519 176.300 -0.011 0.000 0.989 308 D CA 1.139 55.148 54.000 0.016 0.000 0.827 308 D CB -0.263 40.551 40.800 0.024 0.000 0.966 308 D HN 0.067 nan 8.370 nan 0.000 0.456 309 R N 0.897 121.384 120.500 -0.021 0.000 2.083 309 R HA -0.091 4.266 4.340 0.028 0.000 0.237 309 R C 2.204 178.449 176.300 -0.093 0.000 1.137 309 R CA 0.864 56.927 56.100 -0.060 0.000 0.951 309 R CB -0.827 29.431 30.300 -0.069 0.000 0.851 309 R HN 0.048 nan 8.270 nan 0.000 0.434 310 V N 1.391 121.254 119.914 -0.084 0.000 2.343 310 V HA -0.246 3.891 4.120 0.028 0.000 0.247 310 V C 1.914 177.910 176.094 -0.164 0.000 1.051 310 V CA 2.050 64.282 62.300 -0.112 0.000 1.036 310 V CB -0.616 31.157 31.823 -0.084 0.000 0.654 310 V HN 0.389 nan 8.190 nan 0.000 0.451 311 N N 0.131 118.741 118.700 -0.150 0.000 2.120 311 N HA -0.181 4.576 4.740 0.028 0.000 0.188 311 N C 1.857 177.138 175.510 -0.382 0.000 1.024 311 N CA 1.485 54.366 53.050 -0.283 0.000 0.852 311 N CB -0.201 38.264 38.487 -0.036 0.000 1.003 311 N HN 0.608 nan 8.380 nan 0.000 0.424 312 E N 0.751 120.868 120.200 -0.137 0.000 2.058 312 E HA -0.114 4.252 4.350 0.028 0.000 0.194 312 E C 2.063 178.586 176.600 -0.129 0.000 0.997 312 E CA 0.784 57.140 56.400 -0.073 0.000 0.801 312 E CB -0.127 29.542 29.700 -0.052 0.000 0.746 312 E HN 0.295 nan 8.360 nan 0.000 0.450 313 L N 0.743 121.867 121.223 -0.164 0.000 2.141 313 L HA -0.166 4.191 4.340 0.028 0.000 0.209 313 L C 2.225 178.994 176.870 -0.168 0.000 1.094 313 L CA 1.017 55.766 54.840 -0.153 0.000 0.763 313 L CB -0.254 41.713 42.059 -0.153 0.000 0.908 313 L HN 0.047 nan 8.230 nan 0.000 0.437 314 K N -0.958 119.275 120.400 -0.278 0.000 2.228 314 K HA -0.054 4.283 4.320 0.028 0.000 0.202 314 K C 1.482 177.952 176.600 -0.217 0.000 1.051 314 K CA 0.735 56.848 56.287 -0.290 0.000 0.960 314 K CB -0.007 32.255 32.500 -0.397 0.000 0.743 314 K HN 0.423 nan 8.250 nan 0.000 0.458 315 H N -0.758 118.294 119.070 -0.031 0.000 2.539 315 H HA 0.165 4.738 4.556 0.028 0.000 0.269 315 H C 0.006 175.317 175.328 -0.027 0.000 0.980 315 H CA 0.117 56.150 56.048 -0.026 0.000 1.152 315 H CB 0.659 30.407 29.762 -0.022 0.000 1.407 315 H HN -0.085 nan 8.280 nan 0.000 0.564 316 S N 0.613 116.334 115.700 0.034 0.000 2.511 316 S HA 0.098 4.585 4.470 0.028 0.000 0.233 316 S C 0.257 174.844 174.600 -0.022 0.000 1.104 316 S CA -0.698 57.508 58.200 0.010 0.000 1.129 316 S CB 0.901 64.104 63.200 0.004 0.000 1.159 316 S HN 0.112 nan 8.310 nan 0.000 0.451 317 D N 3.036 123.427 120.400 -0.015 0.000 2.178 317 D HA -0.084 4.572 4.640 0.028 0.000 0.201 317 D C 1.720 178.004 176.300 -0.027 0.000 0.980 317 D CA 1.427 55.412 54.000 -0.024 0.000 0.842 317 D CB 0.263 41.054 40.800 -0.015 0.000 0.948 317 D HN 0.417 nan 8.370 nan 0.000 0.472 318 V N 0.364 120.267 119.914 -0.020 0.000 2.427 318 V HA -0.170 3.967 4.120 0.028 0.000 0.248 318 V C 2.347 178.422 176.094 -0.031 0.000 1.051 318 V CA 1.256 63.545 62.300 -0.019 0.000 1.048 318 V CB -0.405 31.411 31.823 -0.011 0.000 0.666 318 V HN 0.301 nan 8.190 nan 0.000 0.456 319 L N 0.329 121.528 121.223 -0.041 0.000 2.056 319 L HA -0.116 4.240 4.340 0.028 0.000 0.207 319 L C 2.510 179.327 176.870 -0.090 0.000 1.078 319 L CA 2.006 56.808 54.840 -0.063 0.000 0.749 319 L CB -0.724 41.293 42.059 -0.069 0.000 0.901 319 L HN 0.179 nan 8.230 nan 0.000 0.433 320 R N -0.356 120.093 120.500 -0.084 0.000 2.073 320 R HA -0.161 4.195 4.340 0.028 0.000 0.234 320 R C 2.293 178.547 176.300 -0.078 0.000 1.134 320 R CA 1.729 57.772 56.100 -0.096 0.000 0.952 320 R CB -0.133 30.118 30.300 -0.081 0.000 0.850 320 R HN 0.361 nan 8.270 nan 0.000 0.433 321 K N 0.091 120.461 120.400 -0.051 0.000 2.211 321 K HA -0.161 4.176 4.320 0.028 0.000 0.203 321 K C 2.009 178.593 176.600 -0.028 0.000 1.050 321 K CA 1.204 57.471 56.287 -0.033 0.000 0.945 321 K CB -0.028 32.463 32.500 -0.015 0.000 0.732 321 K HN 0.342 nan 8.250 nan 0.000 0.451 322 E N 1.168 121.350 120.200 -0.031 0.000 2.028 322 E HA -0.181 4.186 4.350 0.028 0.000 0.191 322 E C 2.011 178.612 176.600 0.001 0.000 0.988 322 E CA 1.086 57.479 56.400 -0.012 0.000 0.799 322 E CB 0.031 29.720 29.700 -0.018 0.000 0.755 322 E HN 0.215 nan 8.360 nan 0.000 0.447 323 M N 0.523 120.096 119.600 -0.046 0.000 2.149 323 M HA -0.182 4.315 4.480 0.028 0.000 0.261 323 M C 2.454 178.813 176.300 0.099 0.000 1.064 323 M CA 1.209 56.504 55.300 -0.008 0.000 1.102 323 M CB -0.192 32.188 32.600 -0.367 0.000 1.369 323 M HN 0.212 nan 8.290 nan 0.000 0.408 324 L N -1.039 120.146 121.223 -0.062 0.000 2.046 324 L HA -0.213 4.144 4.340 0.028 0.000 0.208 324 L C 2.756 179.428 176.870 -0.330 0.000 1.077 324 L CA 1.270 55.959 54.840 -0.252 0.000 0.747 324 L CB -0.618 41.303 42.059 -0.229 0.000 0.896 324 L HN 0.324 nan 8.230 nan 0.000 0.432 325 S N 0.103 115.750 115.700 -0.088 0.000 2.382 325 S HA -0.162 4.325 4.470 0.028 0.000 0.228 325 S C 1.931 176.554 174.600 0.038 0.000 1.027 325 S CA 1.161 59.370 58.200 0.015 0.000 0.991 325 S CB -0.208 63.017 63.200 0.041 0.000 0.823 325 S HN 0.302 nan 8.310 nan 0.000 0.469 326 I N 1.859 122.463 120.570 0.056 0.000 2.202 326 I HA -0.223 3.964 4.170 0.028 0.000 0.242 326 I C 2.794 178.899 176.117 -0.020 0.000 1.091 326 I CA 1.558 62.901 61.300 0.071 0.000 1.368 326 I CB -0.509 37.608 38.000 0.195 0.000 1.058 326 I HN 0.555 nan 8.210 nan 0.000 0.410 327 Q N 0.115 119.873 119.800 -0.070 0.000 2.167 327 Q HA -0.222 4.135 4.340 0.028 0.000 0.202 327 Q C 1.981 177.993 176.000 0.020 0.000 0.970 327 Q CA 1.365 57.070 55.803 -0.164 0.000 0.855 327 Q CB -0.424 28.205 28.738 -0.183 0.000 0.911 327 Q HN 0.506 nan 8.270 nan 0.000 0.438 328 H N 0.979 120.062 119.070 0.022 0.000 2.389 328 H HA -0.067 4.506 4.556 0.029 0.000 0.299 328 H C 1.454 176.798 175.328 0.025 0.000 1.081 328 H CA 1.583 57.653 56.048 0.037 0.000 1.345 328 H CB -0.313 29.473 29.762 0.040 0.000 1.393 328 H HN 0.564 nan 8.280 nan 0.000 0.520 329 D N 0.201 120.683 120.400 0.138 0.000 2.097 329 D HA -0.110 4.547 4.640 0.028 0.000 0.197 329 D C 2.118 178.444 176.300 0.043 0.000 0.984 329 D CA 0.660 54.705 54.000 0.074 0.000 0.826 329 D CB -0.016 40.816 40.800 0.054 0.000 0.973 329 D HN 0.054 nan 8.370 nan 0.000 0.460 330 I N 0.836 121.419 120.570 0.022 0.000 2.226 330 I HA -0.179 4.007 4.170 0.028 0.000 0.245 330 I C 2.557 178.703 176.117 0.048 0.000 1.100 330 I CA 0.776 62.080 61.300 0.008 0.000 1.374 330 I CB -1.159 36.806 38.000 -0.057 0.000 1.057 330 I HN 0.283 nan 8.210 nan 0.000 0.413 331 L N 0.829 122.102 121.223 0.083 0.000 2.042 331 L HA -0.254 4.103 4.340 0.028 0.000 0.210 331 L C 2.098 178.935 176.870 -0.055 0.000 1.076 331 L CA 1.779 56.679 54.840 0.101 0.000 0.749 331 L CB -0.374 41.775 42.059 0.149 0.000 0.893 331 L HN 0.304 nan 8.230 nan 0.000 0.432 332 N N -0.743 117.944 118.700 -0.022 0.000 2.309 332 N HA -0.180 4.576 4.740 0.028 0.000 0.182 332 N C 1.598 177.073 175.510 -0.059 0.000 1.018 332 N CA 0.861 53.876 53.050 -0.057 0.000 0.876 332 N CB 0.068 38.552 38.487 -0.005 0.000 0.972 332 N HN 0.341 nan 8.380 nan 0.000 0.434 333 K N -0.032 120.353 120.400 -0.026 0.000 2.147 333 K HA -0.041 4.296 4.320 0.028 0.000 0.205 333 K C 1.662 178.242 176.600 -0.033 0.000 1.049 333 K CA 1.121 57.399 56.287 -0.015 0.000 0.936 333 K CB 0.004 32.508 32.500 0.008 0.000 0.722 333 K HN 0.156 nan 8.250 nan 0.000 0.446 334 T N 0.614 115.127 114.554 -0.069 0.000 2.942 334 T HA -0.008 4.359 4.350 0.028 0.000 0.265 334 T C 1.678 176.268 174.700 -0.183 0.000 1.062 334 T CA 0.729 62.757 62.100 -0.120 0.000 1.139 334 T CB 0.028 68.779 68.868 -0.194 0.000 0.883 334 T HN 0.199 nan 8.240 nan 0.000 0.468 335 R N 1.137 121.482 120.500 -0.257 0.000 2.148 335 R HA 0.143 4.500 4.340 0.028 0.000 0.227 335 R C 2.527 178.786 176.300 -0.070 0.000 1.103 335 R CA 0.954 56.907 56.100 -0.246 0.000 0.983 335 R CB -0.255 29.839 30.300 -0.343 0.000 0.874 335 R HN 0.286 nan 8.270 nan 0.000 0.451 336 A N 1.098 123.885 122.820 -0.056 0.000 2.209 336 A HA -0.082 4.255 4.320 0.028 0.000 0.212 336 A C 1.187 178.768 177.584 -0.004 0.000 1.158 336 A CA 0.926 52.950 52.037 -0.022 0.000 0.742 336 A CB 0.007 18.998 19.000 -0.015 0.000 0.790 336 A HN 0.156 nan 8.150 nan 0.000 0.472 337 K N -0.499 119.904 120.400 0.004 0.000 2.498 337 K HA 0.132 4.469 4.320 0.028 0.000 0.207 337 K C 1.265 177.870 176.600 0.008 0.000 1.033 337 K CA -0.119 56.182 56.287 0.022 0.000 1.138 337 K CB 0.376 32.901 32.500 0.040 0.000 0.860 337 K HN 0.439 nan 8.250 nan 0.000 0.490 338 K N 1.711 122.084 120.400 -0.046 0.000 2.020 338 K HA -0.205 4.131 4.320 0.028 0.000 0.212 338 K C 2.011 178.586 176.600 -0.041 0.000 1.050 338 K CA 1.657 57.820 56.287 -0.207 0.000 0.929 338 K CB -0.085 32.341 32.500 -0.125 0.000 0.714 338 K HN 0.195 nan 8.250 nan 0.000 0.443 339 A N 1.340 124.161 122.820 0.000 0.000 1.892 339 A HA -0.263 4.073 4.320 0.028 0.000 0.218 339 A C 1.945 179.558 177.584 0.048 0.000 1.188 339 A CA 2.078 54.128 52.037 0.023 0.000 0.631 339 A CB -0.673 18.336 19.000 0.015 0.000 0.822 339 A HN 0.545 nan 8.150 nan 0.000 0.447 340 E N -1.946 118.291 120.200 0.062 0.000 2.058 340 E HA -0.254 4.113 4.350 0.028 0.000 0.194 340 E C 1.796 178.479 176.600 0.138 0.000 0.997 340 E CA 1.360 57.810 56.400 0.083 0.000 0.801 340 E CB -0.271 29.482 29.700 0.088 0.000 0.746 340 E HN 0.845 nan 8.360 nan 0.000 0.450 341 W N 1.992 123.260 121.300 -0.054 0.000 2.335 341 W HA -0.237 4.436 4.660 0.022 0.000 0.311 341 W C 2.152 178.744 176.519 0.121 0.000 1.213 341 W CA 1.881 59.222 57.345 -0.006 0.000 1.274 341 W CB -0.138 29.138 29.460 -0.307 0.000 1.148 341 W HN 0.051 nan 8.180 nan 0.000 0.498 342 Q N -0.530 119.353 119.800 0.138 0.000 2.084 342 Q HA -0.221 4.136 4.340 0.028 0.000 0.202 342 Q C 1.785 177.757 176.000 -0.047 0.000 0.978 342 Q CA 1.762 57.567 55.803 0.003 0.000 0.844 342 Q CB -0.487 28.283 28.738 0.054 0.000 0.898 342 Q HN 0.243 nan 8.270 nan 0.000 0.426 343 D N 0.281 120.670 120.400 -0.017 0.000 2.178 343 D HA -0.100 4.557 4.640 0.028 0.000 0.202 343 D C 1.726 177.971 176.300 -0.092 0.000 0.974 343 D CA 1.180 55.152 54.000 -0.047 0.000 0.841 343 D CB -0.067 40.722 40.800 -0.017 0.000 0.953 343 D HN 0.251 nan 8.370 nan 0.000 0.478 344 A N 0.377 123.166 122.820 -0.052 0.000 1.930 344 A HA -0.144 4.192 4.320 0.028 0.000 0.217 344 A C 2.037 179.386 177.584 -0.392 0.000 1.175 344 A CA 0.751 52.751 52.037 -0.062 0.000 0.627 344 A CB -0.825 18.285 19.000 0.183 0.000 0.815 344 A HN 0.224 nan 8.150 nan 0.000 0.443 345 F N 0.820 120.299 119.950 -0.786 0.000 2.113 345 F HA -0.099 4.444 4.527 0.027 0.000 0.297 345 F C 2.124 177.498 175.800 -0.710 0.000 1.103 345 F CA 2.020 59.245 58.000 -1.292 0.000 1.248 345 F CB -0.210 38.050 39.000 -1.234 0.000 0.999 345 F HN 0.106 nan 8.300 nan 0.000 0.475 346 K N 0.246 120.379 120.400 -0.445 0.000 2.063 346 K HA -0.260 4.076 4.320 0.028 0.000 0.208 346 K C 2.184 178.525 176.600 -0.431 0.000 1.048 346 K CA 1.897 57.951 56.287 -0.388 0.000 0.928 346 K CB -0.315 32.079 32.500 -0.177 0.000 0.713 346 K HN 0.237 nan 8.250 nan 0.000 0.442 347 K N 0.840 121.030 120.400 -0.350 0.000 2.148 347 K HA -0.098 4.239 4.320 0.028 0.000 0.204 347 K C 2.039 178.437 176.600 -0.336 0.000 1.050 347 K CA 1.107 57.232 56.287 -0.270 0.000 0.942 347 K CB -0.057 32.339 32.500 -0.173 0.000 0.724 347 K HN 0.134 nan 8.250 nan 0.000 0.446 348 A N 1.547 124.062 122.820 -0.509 0.000 1.972 348 A HA -0.074 4.263 4.320 0.028 0.000 0.219 348 A C 1.787 179.055 177.584 -0.527 0.000 1.169 348 A CA 1.383 53.119 52.037 -0.502 0.000 0.635 348 A CB -0.618 17.951 19.000 -0.718 0.000 0.810 348 A HN 0.566 nan 8.150 nan 0.000 0.446 349 I N -4.983 115.107 120.570 -0.799 0.000 3.856 349 I HA 0.240 4.427 4.170 0.028 0.000 0.333 349 I C -0.933 174.779 176.117 -0.675 0.000 1.525 349 I CA -0.288 60.381 61.300 -1.052 0.000 1.173 349 I CB -0.162 37.091 38.000 -1.245 0.000 1.175 349 I HN -0.020 nan 8.210 nan 0.000 0.424 350 D N 1.792 121.986 120.400 -0.344 0.000 2.708 350 D HA -0.162 4.494 4.640 0.028 0.000 0.236 350 D C -0.162 176.036 176.300 -0.171 0.000 1.146 350 D CA 0.865 54.762 54.000 -0.172 0.000 0.662 350 D CB -1.065 39.720 40.800 -0.026 0.000 1.059 350 D HN 0.506 nan 8.370 nan 0.000 0.428 351 L N 0.000 121.093 121.223 -0.217 0.000 2.949 351 L HA 0.000 4.357 4.340 0.028 0.000 0.249 351 L CA 0.000 54.745 54.840 -0.158 0.000 0.813 351 L CB 0.000 41.953 42.059 -0.177 0.000 0.961 351 L HN 0.000 nan 8.230 nan 0.000 0.502