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 1m5r_1_B 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 0.000 176.331 176.300 0.051 0.000 1.140 1 M CA 0.000 55.316 55.300 0.026 0.000 0.988 1 M CB 0.000 32.607 32.600 0.012 0.000 1.302 2 K N 5.253 125.702 120.400 0.080 0.000 2.376 2 K HA 0.796 5.118 4.320 0.003 0.000 0.257 2 K C -1.504 175.267 176.600 0.285 0.000 0.939 2 K CA -0.518 55.858 56.287 0.147 0.000 0.809 2 K CB 1.251 33.772 32.500 0.035 0.000 1.121 2 K HN 0.840 nan 8.250 nan 0.000 0.425 3 I N 2.595 123.345 120.570 0.301 0.000 2.530 3 I HA 0.486 4.658 4.170 0.003 0.000 0.297 3 I C -0.449 175.767 176.117 0.165 0.000 1.011 3 I CA -0.972 60.467 61.300 0.232 0.000 1.107 3 I CB 2.076 40.143 38.000 0.112 0.000 1.285 3 I HN 0.624 nan 8.210 nan 0.000 0.436 4 A N 6.772 129.542 122.820 -0.084 0.000 2.355 4 A HA 0.825 5.147 4.320 0.003 0.000 0.317 4 A C -1.108 176.398 177.584 -0.129 0.000 1.094 4 A CA -0.503 51.306 52.037 -0.380 0.000 0.764 4 A CB 1.478 19.895 19.000 -0.972 0.000 1.230 4 A HN 0.733 nan 8.150 nan 0.000 0.448 5 I N 3.538 124.063 120.570 -0.075 0.000 2.545 5 I HA 0.747 4.919 4.170 0.003 0.000 0.292 5 I C -1.009 175.090 176.117 -0.030 0.000 1.040 5 I CA -1.154 60.144 61.300 -0.004 0.000 1.068 5 I CB 1.397 39.427 38.000 0.051 0.000 1.251 5 I HN 0.766 nan 8.210 nan 0.000 0.424 6 I N 4.233 124.819 120.570 0.028 0.000 3.074 6 I HA 0.534 4.706 4.170 0.003 0.000 0.310 6 I C -1.673 174.492 176.117 0.079 0.000 1.153 6 I CA -0.866 60.462 61.300 0.046 0.000 0.993 6 I CB 2.172 40.282 38.000 0.183 0.000 1.237 6 I HN 0.490 nan 8.210 nan 0.000 0.443 7 N N 3.925 122.676 118.700 0.085 0.000 2.419 7 N HA 0.286 5.028 4.740 0.003 0.000 0.277 7 N C 0.143 175.747 175.510 0.156 0.000 1.006 7 N CA -0.520 52.587 53.050 0.094 0.000 0.923 7 N CB 2.136 40.660 38.487 0.061 0.000 1.140 7 N HN 0.981 nan 8.380 nan 0.000 0.488 8 M N 2.595 122.298 119.600 0.172 0.000 2.460 8 M HA 0.052 4.533 4.480 0.003 0.000 0.263 8 M C 0.798 177.194 176.300 0.160 0.000 1.071 8 M CA 1.420 56.844 55.300 0.208 0.000 1.096 8 M CB 0.189 32.971 32.600 0.304 0.000 1.408 8 M HN 0.678 nan 8.290 nan 0.000 0.463 9 G N -0.236 108.647 108.800 0.138 0.000 4.596 9 G HA2 0.218 4.180 3.960 0.003 0.000 0.276 9 G HA3 0.218 4.180 3.960 0.003 0.000 0.276 9 G C -1.205 173.762 174.900 0.111 0.000 1.013 9 G CA -0.513 44.653 45.100 0.109 0.000 0.778 9 G HN 0.394 nan 8.290 nan 0.000 0.389 10 N N 0.372 119.136 118.700 0.106 0.000 2.264 10 N HA 0.323 5.064 4.740 0.003 0.000 0.288 10 N C -1.093 174.456 175.510 0.064 0.000 1.094 10 N CA -0.834 52.265 53.050 0.083 0.000 0.817 10 N CB 1.451 39.982 38.487 0.073 0.000 1.604 10 N HN 0.010 nan 8.380 nan 0.000 0.473 11 N N 0.372 119.099 118.700 0.044 0.000 2.479 11 N HA 0.213 4.954 4.740 0.003 0.000 0.257 11 N C -1.303 174.192 175.510 -0.026 0.000 1.232 11 N CA 0.055 53.114 53.050 0.016 0.000 0.920 11 N CB 0.646 39.138 38.487 0.009 0.000 1.105 11 N HN 0.248 nan 8.380 nan 0.000 0.444 12 V N 4.910 124.782 119.914 -0.070 0.000 2.409 12 V HA 0.424 4.546 4.120 0.003 0.000 0.291 12 V C 0.759 176.782 176.094 -0.119 0.000 1.020 12 V CA -0.315 61.916 62.300 -0.116 0.000 0.848 12 V CB 1.057 32.786 31.823 -0.157 0.000 0.990 12 V HN 0.703 nan 8.190 nan 0.000 0.430 13 I N 2.897 123.397 120.570 -0.118 0.000 3.663 13 I HA 0.224 4.395 4.170 0.003 0.000 0.263 13 I C 0.534 176.610 176.117 -0.070 0.000 1.104 13 I CA 0.112 61.367 61.300 -0.073 0.000 1.426 13 I CB 0.897 38.869 38.000 -0.046 0.000 1.771 13 I HN 0.758 nan 8.210 nan 0.000 0.402 14 N N -0.020 118.598 118.700 -0.137 0.000 3.600 14 N HA 0.300 5.042 4.740 0.003 0.000 0.348 14 N C -0.504 174.759 175.510 -0.411 0.000 1.649 14 N CA -0.541 52.391 53.050 -0.196 0.000 0.710 14 N CB 0.187 38.702 38.487 0.045 0.000 2.380 14 N HN -0.111 nan 8.380 nan 0.000 0.631 15 F N -0.821 119.145 119.950 0.026 0.000 2.641 15 F HA 0.480 5.008 4.527 0.003 0.000 0.302 15 F C 1.264 177.102 175.800 0.063 0.000 1.098 15 F CA -0.385 57.638 58.000 0.038 0.000 1.318 15 F CB 0.282 39.304 39.000 0.037 0.000 1.035 15 F HN 0.230 nan 8.300 nan 0.000 0.551 16 K N 0.234 120.726 120.400 0.153 0.000 2.283 16 K HA -0.024 4.298 4.320 0.003 0.000 0.202 16 K C 0.999 177.663 176.600 0.108 0.000 1.048 16 K CA 0.855 57.215 56.287 0.123 0.000 0.948 16 K CB -0.265 32.283 32.500 0.080 0.000 0.742 16 K HN 0.287 nan 8.250 nan 0.000 0.458 17 T N -3.890 110.715 114.554 0.086 0.000 2.908 17 T HA 0.316 4.668 4.350 0.003 0.000 0.290 17 T C 1.143 175.907 174.700 0.107 0.000 1.034 17 T CA -0.970 61.180 62.100 0.084 0.000 1.010 17 T CB 1.778 70.675 68.868 0.049 0.000 1.068 17 T HN -0.232 nan 8.240 nan 0.000 0.481 18 V N 2.367 122.355 119.914 0.122 0.000 2.295 18 V HA -0.008 4.114 4.120 0.003 0.000 0.246 18 V C -0.671 175.501 176.094 0.130 0.000 1.049 18 V CA 1.407 63.795 62.300 0.147 0.000 1.024 18 V CB -1.558 30.348 31.823 0.139 0.000 0.648 18 V HN 0.728 nan 8.190 nan 0.000 0.447 19 P HA -0.141 nan 4.420 nan 0.000 0.216 19 P C 2.145 179.463 177.300 0.031 0.000 1.153 19 P CA 1.978 65.126 63.100 0.079 0.000 0.848 19 P CB -0.077 31.670 31.700 0.078 0.000 0.787 20 S N -1.202 114.493 115.700 -0.008 0.000 2.356 20 S HA -0.136 4.336 4.470 0.003 0.000 0.223 20 S C 2.103 176.595 174.600 -0.179 0.000 1.032 20 S CA 1.861 59.999 58.200 -0.103 0.000 1.005 20 S CB -1.063 62.062 63.200 -0.125 0.000 0.867 20 S HN 0.013 nan 8.310 nan 0.000 0.449 21 S N 1.008 116.655 115.700 -0.088 0.000 2.353 21 S HA -0.167 4.305 4.470 0.003 0.000 0.222 21 S C 1.875 176.591 174.600 0.193 0.000 1.035 21 S CA 1.668 59.876 58.200 0.014 0.000 1.025 21 S CB -0.622 62.799 63.200 0.370 0.000 0.902 21 S HN 0.764 nan 8.310 nan 0.000 0.440 22 E N 0.556 120.878 120.200 0.203 0.000 2.118 22 E HA -0.164 4.188 4.350 0.003 0.000 0.195 22 E C 1.796 178.386 176.600 -0.016 0.000 0.992 22 E CA 1.663 58.161 56.400 0.163 0.000 0.804 22 E CB -0.188 29.622 29.700 0.185 0.000 0.741 22 E HN 0.463 nan 8.360 nan 0.000 0.458 23 T N 0.770 115.303 114.554 -0.034 0.000 2.777 23 T HA -0.088 4.264 4.350 0.003 0.000 0.266 23 T C 1.868 176.506 174.700 -0.103 0.000 1.040 23 T CA 1.366 63.422 62.100 -0.072 0.000 1.141 23 T CB -0.173 68.647 68.868 -0.081 0.000 0.868 23 T HN 0.195 nan 8.240 nan 0.000 0.444 24 I N -0.370 120.070 120.570 -0.217 0.000 2.252 24 I HA -0.140 4.032 4.170 0.003 0.000 0.245 24 I C 2.188 178.236 176.117 -0.115 0.000 1.102 24 I CA 1.371 62.478 61.300 -0.322 0.000 1.385 24 I CB -0.422 37.069 38.000 -0.849 0.000 1.064 24 I HN 0.167 nan 8.210 nan 0.000 0.414 25 Y N 0.966 121.205 120.300 -0.101 0.000 2.181 25 Y HA -0.210 4.342 4.550 0.003 0.000 0.288 25 Y C 2.421 178.174 175.900 -0.245 0.000 1.146 25 Y CA 1.510 59.550 58.100 -0.099 0.000 1.164 25 Y CB -0.484 37.902 38.460 -0.123 0.000 0.982 25 Y HN 0.056 nan 8.280 nan 0.000 0.515 26 L N -1.637 119.465 121.223 -0.202 0.000 2.046 26 L HA -0.233 4.109 4.340 0.003 0.000 0.208 26 L C 2.330 179.160 176.870 -0.066 0.000 1.077 26 L CA 1.347 56.059 54.840 -0.214 0.000 0.747 26 L CB -0.692 41.246 42.059 -0.202 0.000 0.896 26 L HN 0.242 nan 8.230 nan 0.000 0.432 27 F N 0.789 120.665 119.950 -0.124 0.000 2.095 27 F HA -0.245 4.284 4.527 0.003 0.000 0.298 27 F C 2.533 178.310 175.800 -0.037 0.000 1.104 27 F CA 1.668 59.622 58.000 -0.077 0.000 1.232 27 F CB -0.254 38.687 39.000 -0.099 0.000 0.987 27 F HN -0.181 nan 8.300 nan 0.000 0.475 28 K N 0.659 120.848 120.400 -0.353 0.000 2.026 28 K HA -0.113 4.209 4.320 0.003 0.000 0.208 28 K C 2.372 178.843 176.600 -0.215 0.000 1.048 28 K CA 1.400 57.455 56.287 -0.386 0.000 0.929 28 K CB -1.066 31.388 32.500 -0.077 0.000 0.713 28 K HN 0.344 nan 8.250 nan 0.000 0.439 29 V N 1.298 121.167 119.914 -0.075 0.000 2.515 29 V HA -0.185 3.937 4.120 0.003 0.000 0.250 29 V C 2.166 178.228 176.094 -0.052 0.000 1.058 29 V CA 1.242 63.549 62.300 0.012 0.000 1.064 29 V CB -0.134 31.776 31.823 0.145 0.000 0.675 29 V HN 0.227 nan 8.190 nan 0.000 0.461 30 I N -0.697 119.787 120.570 -0.143 0.000 2.353 30 I HA -0.152 4.020 4.170 0.003 0.000 0.248 30 I C 2.520 178.569 176.117 -0.114 0.000 1.119 30 I CA 1.484 62.713 61.300 -0.117 0.000 1.417 30 I CB -0.330 37.629 38.000 -0.069 0.000 1.078 30 I HN 0.241 nan 8.210 nan 0.000 0.421 31 S N 0.384 115.939 115.700 -0.241 0.000 2.368 31 S HA -0.186 4.286 4.470 0.003 0.000 0.225 31 S C 1.714 176.240 174.600 -0.123 0.000 1.030 31 S CA 1.198 59.257 58.200 -0.235 0.000 0.999 31 S CB -0.299 62.622 63.200 -0.465 0.000 0.844 31 S HN 0.460 nan 8.310 nan 0.000 0.459 32 E N 0.458 120.597 120.200 -0.102 0.000 2.472 32 E HA 0.045 4.397 4.350 0.003 0.000 0.200 32 E C 1.368 177.965 176.600 -0.006 0.000 1.046 32 E CA 0.429 56.808 56.400 -0.036 0.000 0.871 32 E CB -0.167 29.529 29.700 -0.007 0.000 0.806 32 E HN 0.499 nan 8.360 nan 0.000 0.533 33 M N -0.821 118.774 119.600 -0.009 0.000 2.561 33 M HA 0.080 4.562 4.480 0.003 0.000 0.238 33 M C 0.937 177.237 176.300 0.000 0.000 1.131 33 M CA 0.400 55.706 55.300 0.010 0.000 1.046 33 M CB 0.769 33.381 32.600 0.020 0.000 1.532 33 M HN 0.250 nan 8.290 nan 0.000 0.497 34 G N 1.471 110.265 108.800 -0.010 0.000 2.132 34 G HA2 -0.216 3.745 3.960 0.003 0.000 0.228 34 G HA3 -0.216 3.745 3.960 0.003 0.000 0.228 34 G C -0.220 174.678 174.900 -0.004 0.000 1.000 34 G CA -0.307 44.789 45.100 -0.007 0.000 0.693 34 G HN 0.389 nan 8.290 nan 0.000 0.515 35 L N -0.005 121.214 121.223 -0.006 0.000 2.322 35 L HA 0.421 4.763 4.340 0.003 0.000 0.279 35 L C 0.695 177.577 176.870 0.020 0.000 1.036 35 L CA -0.861 53.984 54.840 0.008 0.000 0.807 35 L CB 1.673 43.741 42.059 0.015 0.000 1.226 35 L HN 0.259 nan 8.230 nan 0.000 0.433 36 N N 1.910 120.639 118.700 0.048 0.000 2.402 36 N HA 0.345 5.087 4.740 0.003 0.000 0.252 36 N C -1.304 174.288 175.510 0.136 0.000 1.118 36 N CA -0.255 52.845 53.050 0.084 0.000 0.945 36 N CB 1.031 39.567 38.487 0.081 0.000 1.147 36 N HN 0.324 nan 8.380 nan 0.000 0.495 37 V N 3.133 123.149 119.914 0.170 0.000 2.841 37 V HA 0.458 4.580 4.120 0.003 0.000 0.310 37 V C -1.508 174.812 176.094 0.377 0.000 1.090 37 V CA -0.696 61.749 62.300 0.241 0.000 0.930 37 V CB 2.200 34.135 31.823 0.186 0.000 1.014 37 V HN 0.618 nan 8.190 nan 0.000 0.425 38 D N 4.807 125.365 120.400 0.263 0.000 2.457 38 D HA 0.546 5.187 4.640 0.003 0.000 0.240 38 D C -0.566 175.700 176.300 -0.057 0.000 1.041 38 D CA -0.034 54.043 54.000 0.128 0.000 0.861 38 D CB 2.520 43.403 40.800 0.138 0.000 1.394 38 D HN 0.507 nan 8.370 nan 0.000 0.473 39 I N 2.203 122.620 120.570 -0.256 0.000 2.336 39 I HA 0.249 4.420 4.170 0.003 0.000 0.292 39 I C -0.251 175.664 176.117 -0.336 0.000 0.991 39 I CA -0.693 60.427 61.300 -0.299 0.000 1.227 39 I CB 1.067 38.810 38.000 -0.428 0.000 1.366 39 I HN 0.057 nan 8.210 nan 0.000 0.466 40 I N 5.311 125.644 120.570 -0.394 0.000 2.354 40 I HA 0.442 4.613 4.170 0.003 0.000 0.292 40 I C 0.222 175.750 176.117 -0.981 0.000 0.989 40 I CA 0.062 60.970 61.300 -0.654 0.000 1.188 40 I CB 1.138 38.700 38.000 -0.730 0.000 1.342 40 I HN 0.538 nan 8.210 nan 0.000 0.457 41 S N 4.224 119.256 115.700 -1.113 0.000 2.903 41 S HA 0.601 5.072 4.470 0.003 0.000 0.314 41 S C 1.085 175.123 174.600 -0.936 0.000 1.177 41 S CA -0.586 57.014 58.200 -1.001 0.000 0.859 41 S CB 0.981 63.930 63.200 -0.417 0.000 1.265 41 S HN 0.535 nan 8.310 nan 0.000 0.584 42 L N 0.613 121.673 121.223 -0.271 0.000 2.042 42 L HA 0.054 4.395 4.340 0.003 0.000 0.210 42 L C 0.573 177.402 176.870 -0.068 0.000 1.076 42 L CA 1.374 56.212 54.840 -0.004 0.000 0.749 42 L CB -0.329 41.771 42.059 0.069 0.000 0.893 42 L HN 0.436 nan 8.230 nan 0.000 0.432 43 K N -1.181 119.144 120.400 -0.125 0.000 2.466 43 K HA 0.319 4.641 4.320 0.003 0.000 0.260 43 K C -0.806 175.715 176.600 -0.131 0.000 1.011 43 K CA -1.048 55.181 56.287 -0.096 0.000 0.871 43 K CB 1.180 33.648 32.500 -0.054 0.000 1.404 43 K HN -0.169 nan 8.250 nan 0.000 0.450 44 N N 0.306 118.948 118.700 -0.097 0.000 2.453 44 N HA 0.331 5.073 4.740 0.003 0.000 0.253 44 N C -0.132 175.319 175.510 -0.098 0.000 1.252 44 N CA 0.389 53.379 53.050 -0.100 0.000 0.917 44 N CB 1.304 39.751 38.487 -0.068 0.000 1.117 44 N HN 0.776 nan 8.380 nan 0.000 0.442 45 G N -1.169 107.563 108.800 -0.112 0.000 2.554 45 G HA2 0.243 4.204 3.960 0.003 0.000 0.306 45 G HA3 0.243 4.204 3.960 0.003 0.000 0.306 45 G C 0.628 175.440 174.900 -0.146 0.000 1.320 45 G CA -0.552 44.482 45.100 -0.111 0.000 0.800 45 G HN 0.232 nan 8.290 nan 0.000 0.481 46 V N -0.517 119.287 119.914 -0.184 0.000 2.324 46 V HA -0.151 3.970 4.120 0.003 0.000 0.250 46 V C 1.844 177.673 176.094 -0.441 0.000 1.060 46 V CA 1.969 64.068 62.300 -0.335 0.000 1.042 46 V CB -0.687 30.860 31.823 -0.461 0.000 0.650 46 V HN 0.589 nan 8.190 nan 0.000 0.450 47 Y N -0.344 119.838 120.300 -0.197 0.000 2.481 47 Y HA 0.288 4.840 4.550 0.003 0.000 0.247 47 Y C 1.073 176.708 175.900 -0.442 0.000 1.151 47 Y CA 0.096 57.991 58.100 -0.342 0.000 1.238 47 Y CB 0.300 38.534 38.460 -0.375 0.000 1.179 47 Y HN 0.375 nan 8.280 nan 0.000 0.524 48 T N -2.275 112.166 114.554 -0.189 0.000 2.916 48 T HA 0.661 5.012 4.350 0.003 0.000 0.292 48 T C -0.832 173.747 174.700 -0.200 0.000 1.064 48 T CA -1.032 60.925 62.100 -0.239 0.000 1.011 48 T CB 2.861 71.580 68.868 -0.248 0.000 1.152 48 T HN -0.091 nan 8.240 nan 0.000 0.510 49 K N 0.772 121.034 120.400 -0.229 0.000 2.316 49 K HA 0.598 4.920 4.320 0.003 0.000 0.251 49 K C -0.414 176.022 176.600 -0.273 0.000 0.934 49 K CA -0.823 55.359 56.287 -0.174 0.000 0.802 49 K CB 2.195 34.638 32.500 -0.095 0.000 1.171 49 K HN 0.678 nan 8.250 nan 0.000 0.426 50 S N 1.310 116.891 115.700 -0.197 0.000 2.564 50 S HA 0.116 4.588 4.470 0.003 0.000 0.278 50 S C 0.943 175.416 174.600 -0.212 0.000 1.333 50 S CA -0.371 57.694 58.200 -0.225 0.000 1.048 50 S CB 0.188 63.340 63.200 -0.080 0.000 0.900 50 S HN 0.471 nan 8.310 nan 0.000 0.505 51 F N 2.088 121.922 119.950 -0.193 0.000 2.202 51 F HA -0.081 4.448 4.527 0.003 0.000 0.301 51 F C 2.117 177.910 175.800 -0.011 0.000 1.082 51 F CA 1.229 59.061 58.000 -0.280 0.000 1.313 51 F CB -0.363 38.471 39.000 -0.276 0.000 1.024 51 F HN 0.541 nan 8.300 nan 0.000 0.495 52 D N -0.287 120.231 120.400 0.196 0.000 2.312 52 D HA -0.097 4.545 4.640 0.003 0.000 0.211 52 D C 1.434 177.813 176.300 0.131 0.000 0.964 52 D CA 0.874 54.971 54.000 0.162 0.000 0.877 52 D CB -0.299 40.572 40.800 0.117 0.000 0.924 52 D HN 0.440 nan 8.370 nan 0.000 0.515 53 E N 0.138 120.401 120.200 0.104 0.000 2.501 53 E HA 0.113 4.465 4.350 0.003 0.000 0.201 53 E C 0.136 176.812 176.600 0.127 0.000 1.016 53 E CA -0.148 56.307 56.400 0.091 0.000 0.920 53 E CB 1.161 30.889 29.700 0.048 0.000 1.023 53 E HN 0.090 nan 8.360 nan 0.000 0.474 54 V N -2.622 117.414 119.914 0.204 0.000 3.078 54 V HA 0.476 4.597 4.120 0.003 0.000 0.311 54 V C -1.012 175.299 176.094 0.361 0.000 1.138 54 V CA -1.203 61.266 62.300 0.280 0.000 1.007 54 V CB 2.436 34.491 31.823 0.387 0.000 1.045 54 V HN -0.174 nan 8.190 nan 0.000 0.432 55 D N 1.624 122.203 120.400 0.300 0.000 2.349 55 D HA 0.290 4.932 4.640 0.003 0.000 0.232 55 D C 0.766 177.239 176.300 0.289 0.000 1.071 55 D CA -0.072 54.073 54.000 0.241 0.000 0.832 55 D CB 2.093 42.965 40.800 0.120 0.000 1.086 55 D HN 0.529 nan 8.370 nan 0.000 0.504 56 V N 4.918 124.935 119.914 0.173 0.000 2.546 56 V HA -0.206 3.916 4.120 0.003 0.000 0.254 56 V C 1.315 177.573 176.094 0.272 0.000 1.076 56 V CA 1.575 63.851 62.300 -0.039 0.000 1.087 56 V CB -0.299 31.002 31.823 -0.871 0.000 0.674 56 V HN 0.527 nan 8.190 nan 0.000 0.470 57 N N 0.331 119.136 118.700 0.175 0.000 2.434 57 N HA -0.014 4.728 4.740 0.003 0.000 0.196 57 N C 0.645 176.205 175.510 0.085 0.000 1.183 57 N CA 0.571 53.707 53.050 0.144 0.000 0.849 57 N CB 0.075 38.571 38.487 0.016 0.000 0.992 57 N HN 0.565 nan 8.380 nan 0.000 0.460 58 D N -0.642 119.781 120.400 0.039 0.000 2.350 58 D HA 0.009 4.650 4.640 0.003 0.000 0.213 58 D C -0.212 175.940 176.300 -0.247 0.000 1.031 58 D CA 0.294 54.207 54.000 -0.146 0.000 0.861 58 D CB 0.233 40.870 40.800 -0.272 0.000 0.926 58 D HN 0.206 nan 8.370 nan 0.000 0.520 59 Y N 1.236 121.631 120.300 0.158 0.000 2.320 59 Y HA 0.156 4.707 4.550 0.003 0.000 0.334 59 Y C 1.481 177.513 175.900 0.220 0.000 1.055 59 Y CA -0.642 57.556 58.100 0.163 0.000 1.143 59 Y CB 1.194 39.732 38.460 0.131 0.000 1.193 59 Y HN -0.214 nan 8.280 nan 0.000 0.477 60 D N 2.142 122.707 120.400 0.274 0.000 2.234 60 D HA -0.034 4.608 4.640 0.003 0.000 0.205 60 D C 0.264 176.729 176.300 0.276 0.000 0.962 60 D CA 1.192 55.319 54.000 0.212 0.000 0.855 60 D CB 0.446 41.314 40.800 0.113 0.000 0.951 60 D HN 0.381 nan 8.370 nan 0.000 0.500 61 R N 0.461 121.125 120.500 0.273 0.000 2.564 61 R HA 0.400 4.741 4.340 0.003 0.000 0.284 61 R C -1.246 175.124 176.300 0.116 0.000 1.031 61 R CA -0.831 55.407 56.100 0.229 0.000 0.904 61 R CB 2.092 32.405 30.300 0.022 0.000 1.199 61 R HN -0.036 nan 8.270 nan 0.000 0.443 62 L N 4.207 125.451 121.223 0.034 0.000 2.319 62 L HA 0.570 4.912 4.340 0.003 0.000 0.281 62 L C -0.918 175.978 176.870 0.044 0.000 1.005 62 L CA -0.292 54.431 54.840 -0.196 0.000 0.828 62 L CB 1.024 42.602 42.059 -0.801 0.000 1.227 62 L HN 0.570 nan 8.230 nan 0.000 0.415 63 I N 5.571 126.171 120.570 0.051 0.000 2.377 63 I HA 0.502 4.674 4.170 0.003 0.000 0.293 63 I C -0.775 175.399 176.117 0.096 0.000 0.987 63 I CA -0.911 60.458 61.300 0.115 0.000 1.185 63 I CB 1.910 39.969 38.000 0.100 0.000 1.341 63 I HN 0.252 nan 8.210 nan 0.000 0.455 64 V N 6.817 126.801 119.914 0.116 0.000 2.483 64 V HA 0.282 4.403 4.120 0.003 0.000 0.297 64 V C 0.016 176.103 176.094 -0.013 0.000 1.027 64 V CA -0.773 61.592 62.300 0.108 0.000 0.855 64 V CB 1.945 33.900 31.823 0.220 0.000 0.995 64 V HN 0.384 nan 8.190 nan 0.000 0.424 65 V N 5.899 125.813 119.914 0.001 0.000 2.555 65 V HA 0.143 4.265 4.120 0.003 0.000 0.286 65 V C 0.866 176.896 176.094 -0.107 0.000 1.044 65 V CA -0.435 61.838 62.300 -0.044 0.000 1.026 65 V CB 0.772 32.611 31.823 0.026 0.000 0.981 65 V HN 1.089 nan 8.190 nan 0.000 0.480 66 N N 3.652 122.197 118.700 -0.258 0.000 2.374 66 N HA 0.262 5.004 4.740 0.003 0.000 0.241 66 N C -0.197 175.402 175.510 0.148 0.000 1.262 66 N CA -0.058 52.903 53.050 -0.148 0.000 0.880 66 N CB 0.620 39.135 38.487 0.047 0.000 1.105 66 N HN 0.772 nan 8.380 nan 0.000 0.438 67 S N -0.349 115.514 115.700 0.271 0.000 2.611 67 S HA 0.383 4.855 4.470 0.003 0.000 0.268 67 S C -0.657 174.055 174.600 0.187 0.000 1.156 67 S CA -0.880 57.442 58.200 0.204 0.000 0.817 67 S CB 0.922 64.219 63.200 0.162 0.000 1.122 67 S HN 0.864 nan 8.310 nan 0.000 0.466 68 S N 0.498 116.262 115.700 0.107 0.000 2.707 68 S HA 0.725 5.196 4.470 0.003 0.000 0.276 68 S C -0.223 174.337 174.600 -0.067 0.000 1.179 68 S CA -0.916 57.300 58.200 0.025 0.000 0.992 68 S CB 0.160 63.356 63.200 -0.005 0.000 1.030 68 S HN 0.749 nan 8.310 nan 0.000 0.554 69 I N 2.249 122.719 120.570 -0.166 0.000 2.503 69 I HA 0.323 4.495 4.170 0.003 0.000 0.277 69 I C -0.528 175.310 176.117 -0.465 0.000 1.078 69 I CA -0.304 60.801 61.300 -0.325 0.000 1.184 69 I CB 0.484 38.326 38.000 -0.264 0.000 1.353 69 I HN 0.574 nan 8.210 nan 0.000 0.490 70 N N 5.752 124.115 118.700 -0.563 0.000 2.524 70 N HA 0.325 5.067 4.740 0.003 0.000 0.261 70 N C -1.100 173.988 175.510 -0.704 0.000 0.998 70 N CA -0.490 52.175 53.050 -0.642 0.000 0.915 70 N CB 0.820 38.855 38.487 -0.753 0.000 1.187 70 N HN 0.112 nan 8.380 nan 0.000 0.507 71 F N 4.338 124.199 119.950 -0.149 0.000 2.605 71 F HA 0.352 4.880 4.527 0.003 0.000 0.352 71 F C 0.153 175.966 175.800 0.021 0.000 1.236 71 F CA -0.701 57.317 58.000 0.031 0.000 1.267 71 F CB -0.714 38.411 39.000 0.209 0.000 1.632 71 F HN 0.309 nan 8.300 nan 0.000 0.639 72 F N 1.199 121.246 119.950 0.162 0.000 2.604 72 F HA 0.186 4.715 4.527 0.003 0.000 0.390 72 F C 1.608 177.488 175.800 0.133 0.000 1.053 72 F CA 0.840 58.909 58.000 0.116 0.000 1.256 72 F CB -0.079 38.965 39.000 0.072 0.000 0.996 72 F HN 0.697 nan 8.300 nan 0.000 0.564 73 G N 1.981 110.944 108.800 0.271 0.000 2.187 73 G HA2 -0.068 3.894 3.960 0.003 0.000 0.261 73 G HA3 -0.068 3.894 3.960 0.003 0.000 0.261 73 G C 1.119 176.138 174.900 0.199 0.000 1.000 73 G CA 0.534 45.752 45.100 0.198 0.000 0.718 73 G HN 1.984 nan 8.290 nan 0.000 0.519 74 G N -1.422 107.524 108.800 0.242 0.000 2.166 74 G HA2 -0.311 3.650 3.960 0.003 0.000 0.260 74 G HA3 -0.311 3.650 3.960 0.003 0.000 0.260 74 G C 0.369 175.517 174.900 0.413 0.000 0.986 74 G CA 1.440 46.718 45.100 0.297 0.000 0.683 74 G HN 0.975 nan 8.290 nan 0.000 0.527 75 K N 0.295 120.869 120.400 0.290 0.000 2.123 75 K HA 0.494 4.816 4.320 0.003 0.000 0.248 75 K C -2.517 173.992 176.600 -0.152 0.000 0.969 75 K CA -2.208 54.106 56.287 0.046 0.000 0.882 75 K CB 1.215 33.720 32.500 0.008 0.000 1.080 75 K HN -0.069 nan 8.250 nan 0.000 0.441 76 P HA -0.058 nan 4.420 nan 0.000 0.266 76 P C -0.907 176.321 177.300 -0.120 0.000 1.195 76 P CA 0.098 62.625 63.100 -0.955 0.000 0.768 76 P CB 0.372 31.409 31.700 -1.105 0.000 0.838 77 N N 3.491 122.318 118.700 0.212 0.000 2.569 77 N HA 0.097 4.839 4.740 0.003 0.000 0.254 77 N C 0.814 176.422 175.510 0.164 0.000 1.004 77 N CA -0.267 52.927 53.050 0.240 0.000 0.904 77 N CB 0.337 38.996 38.487 0.288 0.000 1.165 77 N HN 0.126 nan 8.380 nan 0.000 0.513 78 L N 2.328 123.605 121.223 0.091 0.000 2.079 78 L HA -0.143 4.199 4.340 0.003 0.000 0.210 78 L C 2.233 179.165 176.870 0.103 0.000 1.081 78 L CA 1.689 56.584 54.840 0.091 0.000 0.752 78 L CB -1.549 40.556 42.059 0.077 0.000 0.896 78 L HN 0.604 nan 8.230 nan 0.000 0.433 79 A N 0.141 123.028 122.820 0.112 0.000 1.883 79 A HA -0.207 4.115 4.320 0.003 0.000 0.217 79 A C 2.282 179.923 177.584 0.095 0.000 1.186 79 A CA 1.728 53.841 52.037 0.127 0.000 0.624 79 A CB -0.517 18.554 19.000 0.119 0.000 0.822 79 A HN 0.388 nan 8.150 nan 0.000 0.444 80 I N -0.610 120.011 120.570 0.085 0.000 2.202 80 I HA -0.220 3.951 4.170 0.003 0.000 0.242 80 I C 2.402 178.552 176.117 0.056 0.000 1.091 80 I CA 1.030 62.366 61.300 0.059 0.000 1.368 80 I CB -0.440 37.551 38.000 -0.015 0.000 1.058 80 I HN 0.261 nan 8.210 nan 0.000 0.410 81 L N 0.071 121.339 121.223 0.076 0.000 2.017 81 L HA -0.197 4.144 4.340 0.003 0.000 0.208 81 L C 2.707 179.552 176.870 -0.042 0.000 1.073 81 L CA 1.365 56.189 54.840 -0.027 0.000 0.745 81 L CB -0.605 41.384 42.059 -0.116 0.000 0.894 81 L HN 0.167 nan 8.230 nan 0.000 0.432 82 S N -0.249 115.408 115.700 -0.072 0.000 2.383 82 S HA -0.128 4.344 4.470 0.003 0.000 0.227 82 S C 2.181 176.394 174.600 -0.644 0.000 1.026 82 S CA 1.104 59.130 58.200 -0.289 0.000 0.981 82 S CB -0.283 62.745 63.200 -0.287 0.000 0.818 82 S HN 0.487 nan 8.310 nan 0.000 0.472 83 A N 1.531 124.057 122.820 -0.490 0.000 1.873 83 A HA -0.125 4.196 4.320 0.003 0.000 0.215 83 A C 2.115 179.679 177.584 -0.034 0.000 1.186 83 A CA 1.129 52.967 52.037 -0.331 0.000 0.616 83 A CB -0.539 18.471 19.000 0.017 0.000 0.823 83 A HN 0.486 nan 8.150 nan 0.000 0.442 84 Q N -0.700 119.116 119.800 0.027 0.000 2.167 84 Q HA -0.158 4.183 4.340 0.003 0.000 0.202 84 Q C 2.092 178.149 176.000 0.096 0.000 0.970 84 Q CA 1.460 57.329 55.803 0.110 0.000 0.855 84 Q CB -0.162 28.651 28.738 0.125 0.000 0.911 84 Q HN 0.759 nan 8.270 nan 0.000 0.438 85 K N 0.328 120.762 120.400 0.057 0.000 2.097 85 K HA -0.162 4.159 4.320 0.003 0.000 0.205 85 K C 1.825 178.501 176.600 0.127 0.000 1.050 85 K CA 0.876 57.221 56.287 0.096 0.000 0.938 85 K CB -0.111 32.456 32.500 0.112 0.000 0.718 85 K HN 0.032 nan 8.250 nan 0.000 0.442 86 F N 1.423 121.311 119.950 -0.103 0.000 2.113 86 F HA -0.089 4.440 4.527 0.003 0.000 0.297 86 F C 2.000 177.828 175.800 0.047 0.000 1.103 86 F CA 1.554 59.533 58.000 -0.034 0.000 1.248 86 F CB -0.156 38.773 39.000 -0.119 0.000 0.999 86 F HN -0.020 nan 8.300 nan 0.000 0.475 87 M N -0.414 119.272 119.600 0.143 0.000 2.159 87 M HA -0.157 4.325 4.480 0.003 0.000 0.263 87 M C 2.356 178.700 176.300 0.074 0.000 1.063 87 M CA 1.634 56.980 55.300 0.077 0.000 1.110 87 M CB -0.672 32.008 32.600 0.132 0.000 1.374 87 M HN 0.224 nan 8.290 nan 0.000 0.411 88 A N 0.054 122.920 122.820 0.078 0.000 1.969 88 A HA -0.168 4.154 4.320 0.003 0.000 0.218 88 A C 2.100 179.703 177.584 0.032 0.000 1.169 88 A CA 1.722 53.792 52.037 0.055 0.000 0.635 88 A CB -0.427 18.604 19.000 0.052 0.000 0.810 88 A HN 0.296 nan 8.150 nan 0.000 0.445 89 K N -1.293 119.123 120.400 0.027 0.000 2.155 89 K HA -0.042 4.280 4.320 0.003 0.000 0.203 89 K C 0.381 176.992 176.600 0.017 0.000 1.052 89 K CA 0.116 56.408 56.287 0.008 0.000 0.948 89 K CB -0.545 31.954 32.500 -0.001 0.000 0.728 89 K HN 0.364 nan 8.250 nan 0.000 0.448 90 Y N 1.527 121.740 120.300 -0.144 0.000 2.702 90 Y HA -0.041 4.511 4.550 0.002 0.000 0.336 90 Y C 0.451 176.299 175.900 -0.087 0.000 1.235 90 Y CA 0.604 58.624 58.100 -0.132 0.000 1.492 90 Y CB 0.710 39.086 38.460 -0.141 0.000 1.308 90 Y HN -0.077 nan 8.280 nan 0.000 0.589 91 K N 3.185 123.237 120.400 -0.581 0.000 2.478 91 K HA 0.192 4.513 4.320 0.003 0.000 0.205 91 K C -0.159 176.128 176.600 -0.523 0.000 1.033 91 K CA 0.078 56.110 56.287 -0.426 0.000 1.091 91 K CB 0.683 33.017 32.500 -0.278 0.000 0.844 91 K HN 0.538 nan 8.250 nan 0.000 0.507 92 S N 0.143 115.322 115.700 -0.868 0.000 2.900 92 S HA 0.388 4.860 4.470 0.003 0.000 0.320 92 S C -1.004 173.520 174.600 -0.127 0.000 1.130 92 S CA -0.609 57.312 58.200 -0.466 0.000 0.863 92 S CB 1.436 64.371 63.200 -0.442 0.000 1.295 92 S HN 0.114 nan 8.310 nan 0.000 0.596 93 K N 1.234 121.612 120.400 -0.035 0.000 2.350 93 K HA 0.407 4.728 4.320 0.003 0.000 0.279 93 K C -0.946 175.565 176.600 -0.147 0.000 1.027 93 K CA -0.014 56.182 56.287 -0.152 0.000 0.969 93 K CB 0.212 32.520 32.500 -0.320 0.000 0.954 93 K HN 0.460 nan 8.250 nan 0.000 0.474 94 I N 4.633 125.034 120.570 -0.281 0.000 2.359 94 I HA 0.166 4.338 4.170 0.003 0.000 0.294 94 I C -0.893 174.956 176.117 -0.446 0.000 0.987 94 I CA -0.926 60.229 61.300 -0.242 0.000 1.225 94 I CB 1.000 38.901 38.000 -0.165 0.000 1.366 94 I HN 0.550 nan 8.210 nan 0.000 0.466 95 Y N 5.667 125.942 120.300 -0.042 0.000 2.434 95 Y HA 0.266 4.818 4.550 0.003 0.000 0.341 95 Y C -0.430 175.502 175.900 0.053 0.000 0.965 95 Y CA -0.550 57.531 58.100 -0.033 0.000 1.205 95 Y CB 0.582 39.001 38.460 -0.068 0.000 1.121 95 Y HN 0.383 nan 8.280 nan 0.000 0.507 96 Y N 4.595 124.896 120.300 0.003 0.000 2.367 96 Y HA 0.425 4.977 4.550 0.003 0.000 0.342 96 Y C -0.586 175.417 175.900 0.172 0.000 0.979 96 Y CA -1.042 57.095 58.100 0.061 0.000 1.161 96 Y CB 0.508 38.949 38.460 -0.033 0.000 1.155 96 Y HN 0.494 nan 8.280 nan 0.000 0.503 97 L N 7.704 128.901 121.223 -0.044 0.000 2.295 97 L HA 0.144 4.486 4.340 0.003 0.000 0.288 97 L C -0.626 176.310 176.870 0.110 0.000 1.079 97 L CA -0.289 54.612 54.840 0.102 0.000 0.830 97 L CB -0.001 42.132 42.059 0.123 0.000 1.200 97 L HN 0.578 nan 8.230 nan 0.000 0.438 98 F N 3.601 123.643 119.950 0.154 0.000 2.384 98 F HA 0.198 4.727 4.527 0.003 0.000 0.359 98 F C 1.313 177.317 175.800 0.341 0.000 1.143 98 F CA -1.024 57.162 58.000 0.308 0.000 1.216 98 F CB 0.462 39.759 39.000 0.495 0.000 1.512 98 F HN 0.498 nan 8.300 nan 0.000 0.573 99 T N -0.801 113.915 114.554 0.271 0.000 3.044 99 T HA 0.128 4.479 4.350 0.003 0.000 0.250 99 T C 0.130 174.975 174.700 0.242 0.000 1.081 99 T CA 0.028 62.272 62.100 0.240 0.000 1.040 99 T CB 0.037 69.048 68.868 0.238 0.000 0.962 99 T HN 0.356 nan 8.240 nan 0.000 0.506 100 D N 0.244 120.728 120.400 0.141 0.000 2.696 100 D HA 0.293 4.935 4.640 0.003 0.000 0.251 100 D C 0.628 176.925 176.300 -0.006 0.000 1.188 100 D CA -0.790 53.290 54.000 0.134 0.000 0.876 100 D CB 1.869 42.783 40.800 0.191 0.000 1.334 100 D HN -0.024 nan 8.370 nan 0.000 0.540 101 I N 4.212 124.741 120.570 -0.067 0.000 2.399 101 I HA -0.173 3.999 4.170 0.003 0.000 0.254 101 I C 1.917 178.142 176.117 0.180 0.000 1.146 101 I CA 1.478 62.754 61.300 -0.040 0.000 1.412 101 I CB 0.064 37.980 38.000 -0.140 0.000 1.076 101 I HN 0.379 nan 8.210 nan 0.000 0.432 102 R N -0.326 120.244 120.500 0.117 0.000 2.276 102 R HA 0.129 4.470 4.340 0.003 0.000 0.203 102 R C 0.469 176.895 176.300 0.210 0.000 1.017 102 R CA 0.517 56.690 56.100 0.121 0.000 1.010 102 R CB -0.130 30.202 30.300 0.054 0.000 0.900 102 R HN 0.321 nan 8.270 nan 0.000 0.469 103 L N 2.246 123.689 121.223 0.367 0.000 3.030 103 L HA 0.342 4.683 4.340 0.003 0.000 0.252 103 L C -2.242 174.995 176.870 0.612 0.000 1.316 103 L CA -1.847 53.241 54.840 0.414 0.000 0.975 103 L CB 0.376 42.656 42.059 0.369 0.000 1.357 103 L HN -0.177 nan 8.230 nan 0.000 0.534 104 P HA -0.029 nan 4.420 nan 0.000 0.274 104 P C -0.241 177.060 177.300 0.002 0.000 1.237 104 P CA -0.332 62.734 63.100 -0.057 0.000 0.793 104 P CB 0.874 32.173 31.700 -0.670 0.000 0.977 105 F N 2.272 122.063 119.950 -0.265 0.000 2.602 105 F HA 0.240 4.768 4.527 0.002 0.000 0.367 105 F C 0.186 175.874 175.800 -0.187 0.000 1.126 105 F CA 1.029 58.730 58.000 -0.498 0.000 1.321 105 F CB 0.257 38.691 39.000 -0.943 0.000 1.094 105 F HN 0.449 nan 8.300 nan 0.000 0.594 106 S N 5.060 119.965 115.700 -1.325 0.000 2.570 106 S HA 0.434 4.906 4.470 0.003 0.000 0.270 106 S C -1.563 172.439 174.600 -0.996 0.000 1.149 106 S CA -1.256 56.389 58.200 -0.925 0.000 0.837 106 S CB 1.787 64.745 63.200 -0.403 0.000 1.124 106 S HN 0.661 nan 8.310 nan 0.000 0.465 107 Q N 1.597 121.093 119.800 -0.506 0.000 2.267 107 Q HA 0.343 4.684 4.340 0.003 0.000 0.255 107 Q C 1.053 177.016 176.000 -0.062 0.000 0.923 107 Q CA 0.031 55.720 55.803 -0.191 0.000 0.925 107 Q CB 1.683 30.431 28.738 0.018 0.000 1.195 107 Q HN 0.964 nan 8.270 nan 0.000 0.417 108 S N 1.990 117.714 115.700 0.040 0.000 2.446 108 S HA -0.085 4.386 4.470 0.003 0.000 0.225 108 S C 1.396 176.087 174.600 0.152 0.000 1.016 108 S CA -0.197 58.075 58.200 0.120 0.000 0.943 108 S CB -0.305 63.011 63.200 0.192 0.000 0.786 108 S HN 0.813 nan 8.310 nan 0.000 0.508 109 W N 3.474 124.777 121.300 0.006 0.000 2.302 109 W HA -0.136 4.525 4.660 0.002 0.000 0.320 109 W C -1.708 174.797 176.519 -0.024 0.000 1.241 109 W CA 1.937 59.278 57.345 -0.006 0.000 1.264 109 W CB -1.563 27.903 29.460 0.010 0.000 1.154 109 W HN 0.307 nan 8.180 nan 0.000 0.483 110 P HA -0.189 nan 4.420 nan 0.000 0.219 110 P C 1.207 178.286 177.300 -0.369 0.000 1.146 110 P CA 2.352 65.197 63.100 -0.425 0.000 0.808 110 P CB -0.450 31.158 31.700 -0.155 0.000 0.779 111 N N -1.042 117.520 118.700 -0.230 0.000 2.197 111 N HA -0.079 4.663 4.740 0.003 0.000 0.184 111 N C 1.547 176.875 175.510 -0.302 0.000 1.030 111 N CA 0.576 53.532 53.050 -0.158 0.000 0.851 111 N CB -0.194 38.324 38.487 0.053 0.000 1.003 111 N HN -0.221 nan 8.380 nan 0.000 0.430 112 V N 2.756 122.482 119.914 -0.314 0.000 2.392 112 V HA -0.263 3.859 4.120 0.003 0.000 0.249 112 V C 2.312 178.044 176.094 -0.603 0.000 1.059 112 V CA 2.005 63.987 62.300 -0.531 0.000 1.051 112 V CB -0.689 30.979 31.823 -0.258 0.000 0.658 112 V HN 0.523 nan 8.190 nan 0.000 0.455 113 K N 0.348 120.318 120.400 -0.717 0.000 2.281 113 K HA -0.185 4.137 4.320 0.003 0.000 0.203 113 K C 1.294 177.611 176.600 -0.472 0.000 1.046 113 K CA 1.948 57.786 56.287 -0.748 0.000 0.938 113 K CB -0.317 31.366 32.500 -1.360 0.000 0.737 113 K HN 0.436 nan 8.250 nan 0.000 0.458 114 N N 0.566 118.997 118.700 -0.449 0.000 2.236 114 N HA 0.056 4.798 4.740 0.003 0.000 0.196 114 N C -0.306 174.988 175.510 -0.359 0.000 1.114 114 N CA -0.014 52.839 53.050 -0.328 0.000 0.859 114 N CB 0.347 38.676 38.487 -0.262 0.000 0.982 114 N HN 0.119 nan 8.380 nan 0.000 0.493 115 R N 1.436 121.598 120.500 -0.563 0.000 2.582 115 R HA 0.148 4.489 4.340 0.003 0.000 0.271 115 R C -1.191 174.774 176.300 -0.558 0.000 1.078 115 R CA -1.292 54.349 56.100 -0.765 0.000 1.127 115 R CB -0.013 29.282 30.300 -1.675 0.000 1.038 115 R HN 0.020 nan 8.270 nan 0.000 0.500 116 P HA -0.132 nan 4.420 nan 0.000 0.219 116 P C 0.582 177.941 177.300 0.099 0.000 1.146 116 P CA 1.459 64.522 63.100 -0.062 0.000 0.808 116 P CB 0.024 31.763 31.700 0.065 0.000 0.779 117 W N -1.735 119.555 121.300 -0.018 0.000 3.223 117 W HA 0.657 5.319 4.660 0.003 0.000 0.389 117 W C 1.061 177.339 176.519 -0.402 0.000 1.118 117 W CA -0.073 57.108 57.345 -0.274 0.000 1.902 117 W CB -1.311 27.994 29.460 -0.258 0.000 1.094 117 W HN -0.122 nan 8.180 nan 0.000 0.666 118 A N 2.072 124.702 122.820 -0.317 0.000 1.986 118 A HA -0.304 4.018 4.320 0.003 0.000 0.220 118 A C 1.774 179.371 177.584 0.022 0.000 1.171 118 A CA 2.045 53.960 52.037 -0.202 0.000 0.640 118 A CB -1.472 17.405 19.000 -0.205 0.000 0.811 118 A HN 0.530 nan 8.150 nan 0.000 0.451 119 Y N -0.895 119.462 120.300 0.094 0.000 2.465 119 Y HA -0.036 4.515 4.550 0.003 0.000 0.289 119 Y C 1.468 177.425 175.900 0.096 0.000 1.150 119 Y CA 0.878 59.035 58.100 0.096 0.000 1.293 119 Y CB -0.953 37.546 38.460 0.065 0.000 0.977 119 Y HN 0.187 nan 8.280 nan 0.000 0.556 120 L N -1.089 119.958 121.223 -0.294 0.000 2.465 120 L HA -0.002 4.340 4.340 0.003 0.000 0.224 120 L C -0.387 176.180 176.870 -0.505 0.000 1.145 120 L CA 0.529 55.167 54.840 -0.337 0.000 0.834 120 L CB -0.278 41.578 42.059 -0.338 0.000 0.944 120 L HN 0.226 nan 8.230 nan 0.000 0.451 121 Y N -1.572 118.790 120.300 0.103 0.000 2.581 121 Y HA 0.399 4.950 4.550 0.003 0.000 0.345 121 Y C 0.428 176.445 175.900 0.194 0.000 1.036 121 Y CA -1.370 56.821 58.100 0.151 0.000 1.042 121 Y CB 1.671 40.250 38.460 0.200 0.000 1.289 121 Y HN -0.232 nan 8.280 nan 0.000 0.471 122 T N -3.173 111.541 114.554 0.267 0.000 2.942 122 T HA 0.300 4.651 4.350 0.003 0.000 0.289 122 T C 0.724 175.290 174.700 -0.223 0.000 1.044 122 T CA -0.658 61.498 62.100 0.093 0.000 1.023 122 T CB 1.938 70.813 68.868 0.011 0.000 1.123 122 T HN 0.856 nan 8.240 nan 0.000 0.512 123 E N 0.421 120.151 120.200 -0.784 0.000 2.051 123 E HA -0.241 4.111 4.350 0.003 0.000 0.192 123 E C 1.785 177.980 176.600 -0.675 0.000 0.991 123 E CA 1.561 57.039 56.400 -1.537 0.000 0.799 123 E CB -0.105 28.707 29.700 -1.481 0.000 0.748 123 E HN 0.872 nan 8.360 nan 0.000 0.449 124 E N 0.284 120.264 120.200 -0.367 0.000 2.209 124 E HA -0.255 4.096 4.350 0.003 0.000 0.196 124 E C 1.955 178.484 176.600 -0.118 0.000 0.993 124 E CA 1.286 57.567 56.400 -0.199 0.000 0.819 124 E CB 0.009 29.637 29.700 -0.119 0.000 0.745 124 E HN 0.355 nan 8.360 nan 0.000 0.477 125 E N -0.341 119.811 120.200 -0.080 0.000 2.112 125 E HA -0.092 4.260 4.350 0.003 0.000 0.190 125 E C 1.863 178.500 176.600 0.062 0.000 0.979 125 E CA 0.657 57.076 56.400 0.032 0.000 0.814 125 E CB 0.216 29.987 29.700 0.118 0.000 0.762 125 E HN 0.316 nan 8.360 nan 0.000 0.460 126 L N 0.186 121.426 121.223 0.028 0.000 2.537 126 L HA 0.172 4.514 4.340 0.003 0.000 0.224 126 L C 0.394 177.304 176.870 0.066 0.000 1.065 126 L CA -0.417 54.476 54.840 0.088 0.000 0.860 126 L CB 0.449 42.625 42.059 0.195 0.000 1.086 126 L HN 0.133 nan 8.230 nan 0.000 0.482 127 L N 1.920 123.099 121.223 -0.073 0.000 2.500 127 L HA 0.147 4.489 4.340 0.003 0.000 0.272 127 L C -0.065 176.817 176.870 0.020 0.000 1.149 127 L CA 0.434 55.250 54.840 -0.039 0.000 0.897 127 L CB 0.086 42.003 42.059 -0.237 0.000 1.178 127 L HN -0.033 nan 8.230 nan 0.000 0.473 128 I N 6.507 127.144 120.570 0.112 0.000 2.322 128 I HA 0.112 4.283 4.170 0.003 0.000 0.292 128 I C 1.005 177.158 176.117 0.061 0.000 1.060 128 I CA 0.080 61.444 61.300 0.107 0.000 1.309 128 I CB 0.307 38.430 38.000 0.204 0.000 1.415 128 I HN 0.667 nan 8.210 nan 0.000 0.492 129 K N 2.757 123.162 120.400 0.008 0.000 2.354 129 K HA 0.162 4.484 4.320 0.003 0.000 0.194 129 K C 0.711 177.284 176.600 -0.045 0.000 1.045 129 K CA -0.006 56.272 56.287 -0.016 0.000 1.026 129 K CB 0.409 32.891 32.500 -0.029 0.000 0.866 129 K HN 0.499 nan 8.250 nan 0.000 0.530 130 S N 2.943 118.610 115.700 -0.054 0.000 2.573 130 S HA 0.065 4.537 4.470 0.003 0.000 0.277 130 S C -2.243 172.279 174.600 -0.129 0.000 1.346 130 S CA -0.889 57.262 58.200 -0.082 0.000 1.034 130 S CB 0.432 63.608 63.200 -0.039 0.000 0.879 130 S HN 0.114 nan 8.310 nan 0.000 0.528 131 P HA 0.304 nan 4.420 nan 0.000 0.275 131 P C -0.922 176.217 177.300 -0.268 0.000 1.228 131 P CA -0.090 62.901 63.100 -0.183 0.000 0.786 131 P CB 0.471 32.074 31.700 -0.160 0.000 0.927 132 I N 1.623 121.995 120.570 -0.330 0.000 2.509 132 I HA 0.363 4.535 4.170 0.003 0.000 0.293 132 I C 0.459 176.302 176.117 -0.457 0.000 1.020 132 I CA -0.884 60.157 61.300 -0.432 0.000 1.088 132 I CB 2.461 40.122 38.000 -0.565 0.000 1.267 132 I HN 0.220 nan 8.210 nan 0.000 0.430 133 K N 5.894 126.017 120.400 -0.461 0.000 2.339 133 K HA 0.534 4.855 4.320 0.003 0.000 0.264 133 K C -1.400 175.019 176.600 -0.302 0.000 0.986 133 K CA -0.492 55.552 56.287 -0.404 0.000 0.866 133 K CB 1.600 33.905 32.500 -0.324 0.000 1.103 133 K HN 0.394 nan 8.250 nan 0.000 0.441 134 V N 6.692 126.344 119.914 -0.437 0.000 2.432 134 V HA 0.246 4.368 4.120 0.003 0.000 0.271 134 V C 0.183 176.305 176.094 0.046 0.000 1.046 134 V CA -0.471 61.703 62.300 -0.210 0.000 0.945 134 V CB 0.966 32.506 31.823 -0.471 0.000 0.992 134 V HN 0.710 nan 8.190 nan 0.000 0.471 135 I N 4.613 125.296 120.570 0.188 0.000 2.306 135 I HA 0.231 4.403 4.170 0.003 0.000 0.288 135 I C 0.528 176.848 176.117 0.338 0.000 1.036 135 I CA 0.218 61.653 61.300 0.226 0.000 1.221 135 I CB 1.350 39.465 38.000 0.192 0.000 1.385 135 I HN 0.580 nan 8.210 nan 0.000 0.472 136 S N 4.882 120.798 115.700 0.360 0.000 2.489 136 S HA 0.102 4.573 4.470 0.003 0.000 0.277 136 S C 0.875 175.576 174.600 0.169 0.000 1.230 136 S CA -0.364 58.068 58.200 0.387 0.000 1.053 136 S CB 1.203 64.674 63.200 0.451 0.000 0.955 136 S HN 0.727 nan 8.310 nan 0.000 0.488 137 Q N 3.924 123.696 119.800 -0.045 0.000 2.230 137 Q HA 0.086 4.428 4.340 0.003 0.000 0.202 137 Q C 0.895 176.557 176.000 -0.563 0.000 0.963 137 Q CA 0.848 56.507 55.803 -0.240 0.000 0.866 137 Q CB -0.277 28.326 28.738 -0.224 0.000 0.931 137 Q HN 0.823 nan 8.270 nan 0.000 0.452 138 G N 0.323 108.483 108.800 -1.067 0.000 2.395 138 G HA2 0.236 4.197 3.960 0.003 0.000 0.283 138 G HA3 0.236 4.197 3.960 0.003 0.000 0.283 138 G C 0.172 174.961 174.900 -0.185 0.000 1.178 138 G CA -0.568 43.962 45.100 -0.949 0.000 0.837 138 G HN 0.326 nan 8.290 nan 0.000 0.518 139 I N 1.319 121.707 120.570 -0.303 0.000 2.546 139 I HA -0.022 4.149 4.170 0.003 0.000 0.255 139 I C 1.113 177.130 176.117 -0.166 0.000 1.163 139 I CA 0.110 61.111 61.300 -0.500 0.000 1.457 139 I CB -0.047 37.552 38.000 -0.669 0.000 1.092 139 I HN 0.410 nan 8.210 nan 0.000 0.434 140 N N 1.458 120.128 118.700 -0.050 0.000 2.402 140 N HA 0.041 4.783 4.740 0.003 0.000 0.259 140 N C 0.776 176.334 175.510 0.081 0.000 1.167 140 N CA 0.265 53.329 53.050 0.022 0.000 0.949 140 N CB 0.448 38.970 38.487 0.059 0.000 1.212 140 N HN 0.340 nan 8.380 nan 0.000 0.493 141 L N 1.687 122.945 121.223 0.059 0.000 2.376 141 L HA -0.044 4.297 4.340 0.003 0.000 0.219 141 L C 1.224 178.062 176.870 -0.054 0.000 1.133 141 L CA 0.514 55.384 54.840 0.050 0.000 0.816 141 L CB -0.049 42.042 42.059 0.054 0.000 0.933 141 L HN 0.396 nan 8.230 nan 0.000 0.449 142 D N 0.615 121.001 120.400 -0.024 0.000 2.144 142 D HA -0.116 4.526 4.640 0.003 0.000 0.200 142 D C 2.295 178.598 176.300 0.004 0.000 0.978 142 D CA 1.179 55.152 54.000 -0.045 0.000 0.833 142 D CB 0.178 40.969 40.800 -0.015 0.000 0.961 142 D HN 0.340 nan 8.370 nan 0.000 0.470 143 I N 1.220 121.840 120.570 0.084 0.000 2.315 143 I HA -0.216 3.956 4.170 0.003 0.000 0.248 143 I C 2.491 178.761 176.117 0.255 0.000 1.117 143 I CA 0.707 62.105 61.300 0.164 0.000 1.404 143 I CB -0.108 38.024 38.000 0.219 0.000 1.071 143 I HN -0.091 nan 8.210 nan 0.000 0.419 144 A N 0.914 123.912 122.820 0.296 0.000 1.902 144 A HA -0.216 4.106 4.320 0.003 0.000 0.217 144 A C 2.299 180.027 177.584 0.241 0.000 1.181 144 A CA 1.559 53.883 52.037 0.478 0.000 0.623 144 A CB -0.394 18.916 19.000 0.516 0.000 0.818 144 A HN 0.297 nan 8.150 nan 0.000 0.443 145 K N -0.264 119.986 120.400 -0.250 0.000 2.026 145 K HA -0.052 4.270 4.320 0.003 0.000 0.208 145 K C 2.312 178.899 176.600 -0.021 0.000 1.048 145 K CA 1.141 57.149 56.287 -0.463 0.000 0.929 145 K CB -0.357 31.769 32.500 -0.623 0.000 0.713 145 K HN 0.424 nan 8.250 nan 0.000 0.439 146 A N 1.528 124.356 122.820 0.013 0.000 1.940 146 A HA -0.154 4.168 4.320 0.003 0.000 0.219 146 A C 2.335 179.964 177.584 0.075 0.000 1.176 146 A CA 1.926 53.992 52.037 0.049 0.000 0.631 146 A CB -0.698 18.332 19.000 0.050 0.000 0.814 146 A HN 0.355 nan 8.150 nan 0.000 0.446 147 A N -1.516 121.377 122.820 0.121 0.000 2.067 147 A HA -0.056 4.265 4.320 0.003 0.000 0.219 147 A C 1.556 179.023 177.584 -0.195 0.000 1.158 147 A CA 1.601 53.653 52.037 0.025 0.000 0.661 147 A CB -0.574 18.518 19.000 0.155 0.000 0.801 147 A HN 0.679 nan 8.150 nan 0.000 0.452 148 H N -2.198 116.922 119.070 0.084 0.000 2.592 148 H HA 0.194 4.751 4.556 0.002 0.000 0.279 148 H C 1.480 176.874 175.328 0.110 0.000 1.089 148 H CA 0.313 56.419 56.048 0.097 0.000 1.150 148 H CB 0.574 30.448 29.762 0.186 0.000 1.575 148 H HN 0.306 nan 8.280 nan 0.000 0.547 149 K N 1.766 122.252 120.400 0.144 0.000 2.152 149 K HA -0.117 4.205 4.320 0.003 0.000 0.206 149 K C 1.196 177.846 176.600 0.084 0.000 1.048 149 K CA 1.432 57.782 56.287 0.106 0.000 0.933 149 K CB 0.088 32.624 32.500 0.060 0.000 0.721 149 K HN 0.215 nan 8.250 nan 0.000 0.447 150 K N 0.083 120.518 120.400 0.059 0.000 2.486 150 K HA 0.028 4.350 4.320 0.003 0.000 0.194 150 K C -0.103 176.532 176.600 0.059 0.000 1.033 150 K CA 0.660 56.971 56.287 0.039 0.000 1.004 150 K CB 0.220 32.720 32.500 0.000 0.000 0.798 150 K HN 0.091 nan 8.250 nan 0.000 0.495 151 V N 0.398 120.375 119.914 0.107 0.000 2.326 151 V HA 0.136 4.257 4.120 0.003 0.000 0.281 151 V C 0.485 176.658 176.094 0.131 0.000 1.015 151 V CA -0.915 61.471 62.300 0.143 0.000 0.823 151 V CB 1.266 33.240 31.823 0.252 0.000 1.009 151 V HN 0.119 nan 8.190 nan 0.000 0.436 152 D N 4.063 124.520 120.400 0.095 0.000 2.348 152 D HA -0.189 4.453 4.640 0.003 0.000 0.216 152 D C 1.137 177.459 176.300 0.037 0.000 0.970 152 D CA 1.204 55.245 54.000 0.068 0.000 0.889 152 D CB -0.031 40.801 40.800 0.052 0.000 0.912 152 D HN 0.683 nan 8.370 nan 0.000 0.524 153 N N 0.997 119.714 118.700 0.029 0.000 2.461 153 N HA -0.061 4.681 4.740 0.003 0.000 0.188 153 N C 0.192 175.630 175.510 -0.120 0.000 1.134 153 N CA -0.049 52.977 53.050 -0.039 0.000 0.878 153 N CB 0.068 38.532 38.487 -0.039 0.000 0.972 153 N HN 0.002 nan 8.380 nan 0.000 0.456 154 V N 3.068 122.922 119.914 -0.100 0.000 2.338 154 V HA 0.152 4.274 4.120 0.003 0.000 0.255 154 V C 1.316 177.295 176.094 -0.192 0.000 1.082 154 V CA -0.430 61.722 62.300 -0.247 0.000 0.951 154 V CB 0.161 31.852 31.823 -0.221 0.000 1.102 154 V HN 0.326 nan 8.190 nan 0.000 0.489 155 I N 0.780 121.211 120.570 -0.231 0.000 4.025 155 I HA 0.579 4.751 4.170 0.003 0.000 0.336 155 I C 0.395 176.438 176.117 -0.124 0.000 1.390 155 I CA 0.069 61.305 61.300 -0.107 0.000 1.099 155 I CB 0.451 38.407 38.000 -0.074 0.000 1.049 155 I HN 0.535 nan 8.210 nan 0.000 0.394 156 E N 1.157 121.139 120.200 -0.362 0.000 2.343 156 E HA 0.606 4.958 4.350 0.003 0.000 0.278 156 E C -1.904 174.374 176.600 -0.536 0.000 0.910 156 E CA -0.650 55.602 56.400 -0.247 0.000 0.757 156 E CB 2.304 31.893 29.700 -0.184 0.000 1.218 156 E HN 0.162 nan 8.360 nan 0.000 0.435 157 F N 1.692 121.641 119.950 -0.002 0.000 2.569 157 F HA 0.454 4.983 4.527 0.002 0.000 0.312 157 F C -0.329 175.513 175.800 0.070 0.000 1.109 157 F CA -0.642 57.379 58.000 0.034 0.000 0.919 157 F CB 2.333 41.364 39.000 0.051 0.000 1.211 157 F HN 0.329 nan 8.300 nan 0.000 0.446 158 E N 2.154 122.510 120.200 0.260 0.000 2.321 158 E HA 0.211 4.563 4.350 0.003 0.000 0.281 158 E C -1.959 174.797 176.600 0.261 0.000 0.910 158 E CA -0.862 55.668 56.400 0.217 0.000 0.770 158 E CB 2.067 31.837 29.700 0.117 0.000 1.225 158 E HN 0.607 nan 8.360 nan 0.000 0.417 159 Y N 5.066 125.464 120.300 0.163 0.000 2.319 159 Y HA 0.535 5.087 4.550 0.002 0.000 0.328 159 Y C -1.692 174.344 175.900 0.227 0.000 1.133 159 Y CA -0.356 57.834 58.100 0.151 0.000 1.265 159 Y CB 0.639 39.148 38.460 0.082 0.000 1.218 159 Y HN 0.464 nan 8.280 nan 0.000 0.508 160 F N 8.542 127.992 119.950 -0.834 0.000 2.623 160 F HA 0.425 4.953 4.527 0.002 0.000 0.323 160 F C -2.813 172.656 175.800 -0.552 0.000 1.158 160 F CA -2.623 54.911 58.000 -0.776 0.000 1.030 160 F CB 2.041 40.866 39.000 -0.292 0.000 1.280 160 F HN 0.412 nan 8.300 nan 0.000 0.474 161 P HA 0.178 nan 4.420 nan 0.000 0.241 161 P C 1.177 178.297 177.300 -0.300 0.000 1.760 161 P CA 0.362 63.182 63.100 -0.467 0.000 1.081 161 P CB -0.134 31.465 31.700 -0.168 0.000 1.975 162 I N 1.793 122.328 120.570 -0.057 0.000 2.151 162 I HA -0.281 3.890 4.170 0.003 0.000 0.243 162 I C 2.462 178.821 176.117 0.402 0.000 1.080 162 I CA 1.659 63.169 61.300 0.349 0.000 1.339 162 I CB -0.616 37.618 38.000 0.389 0.000 1.039 162 I HN 0.244 nan 8.210 nan 0.000 0.409 163 E N 1.712 122.020 120.200 0.180 0.000 2.396 163 E HA -0.281 4.071 4.350 0.003 0.000 0.200 163 E C 1.587 178.002 176.600 -0.308 0.000 1.023 163 E CA 1.294 57.663 56.400 -0.053 0.000 0.857 163 E CB -0.536 29.204 29.700 0.067 0.000 0.775 163 E HN 0.628 nan 8.360 nan 0.000 0.525 164 Q N -0.065 119.569 119.800 -0.277 0.000 2.515 164 Q HA -0.082 4.260 4.340 0.003 0.000 0.212 164 Q C 1.502 176.920 176.000 -0.969 0.000 0.970 164 Q CA 0.797 56.039 55.803 -0.935 0.000 0.941 164 Q CB -0.438 27.684 28.738 -1.026 0.000 0.998 164 Q HN 0.595 nan 8.270 nan 0.000 0.518 165 Y N -0.296 119.774 120.300 -0.383 0.000 2.241 165 Y HA -0.218 4.334 4.550 0.002 0.000 0.286 165 Y C 1.690 177.368 175.900 -0.369 0.000 1.166 165 Y CA 0.962 58.880 58.100 -0.303 0.000 1.203 165 Y CB -0.475 38.027 38.460 0.070 0.000 0.977 165 Y HN -0.144 nan 8.280 nan 0.000 0.529 166 K N 1.047 121.125 120.400 -0.537 0.000 2.057 166 K HA -0.105 4.216 4.320 0.003 0.000 0.207 166 K C 2.088 178.468 176.600 -0.368 0.000 1.049 166 K CA 2.036 58.110 56.287 -0.356 0.000 0.931 166 K CB -0.397 31.850 32.500 -0.422 0.000 0.714 166 K HN 0.695 nan 8.250 nan 0.000 0.440 167 I N -2.084 117.983 120.570 -0.838 0.000 2.928 167 I HA -0.116 4.056 4.170 0.003 0.000 0.266 167 I C 1.226 176.687 176.117 -1.095 0.000 1.234 167 I CA 1.197 61.716 61.300 -1.301 0.000 1.483 167 I CB -0.225 36.829 38.000 -1.577 0.000 1.097 167 I HN 0.095 nan 8.210 nan 0.000 0.455 168 H N 0.869 119.536 119.070 -0.672 0.000 2.539 168 H HA 0.331 4.889 4.556 0.003 0.000 0.269 168 H C 0.799 176.008 175.328 -0.198 0.000 0.980 168 H CA -0.130 55.621 56.048 -0.496 0.000 1.152 168 H CB 0.015 29.340 29.762 -0.728 0.000 1.407 168 H HN 0.282 nan 8.280 nan 0.000 0.564 169 M N 0.859 120.457 119.600 -0.003 0.000 2.250 169 M HA -0.059 4.423 4.480 0.003 0.000 0.337 169 M C 1.454 177.819 176.300 0.109 0.000 1.161 169 M CA 0.277 55.645 55.300 0.113 0.000 1.088 169 M CB -0.065 32.659 32.600 0.207 0.000 1.639 169 M HN 0.224 nan 8.290 nan 0.000 0.447 170 N N 1.365 120.118 118.700 0.088 0.000 2.104 170 N HA -0.195 4.546 4.740 0.003 0.000 0.190 170 N C 0.458 176.014 175.510 0.078 0.000 1.024 170 N CA 1.438 54.530 53.050 0.070 0.000 0.853 170 N CB 0.028 38.543 38.487 0.048 0.000 1.008 170 N HN 0.677 nan 8.380 nan 0.000 0.424 171 D N 0.049 120.497 120.400 0.080 0.000 2.336 171 D HA -0.080 4.562 4.640 0.003 0.000 0.228 171 D C 0.048 176.372 176.300 0.040 0.000 1.120 171 D CA -0.426 53.603 54.000 0.048 0.000 0.839 171 D CB -0.867 39.948 40.800 0.025 0.000 0.932 171 D HN 0.155 nan 8.370 nan 0.000 0.509 172 F N 1.737 121.668 119.950 -0.033 0.000 2.602 172 F HA 0.207 4.736 4.527 0.003 0.000 0.367 172 F C 0.043 175.800 175.800 -0.072 0.000 1.126 172 F CA 0.490 58.452 58.000 -0.062 0.000 1.321 172 F CB 0.487 39.419 39.000 -0.113 0.000 1.094 172 F HN -0.095 nan 8.300 nan 0.000 0.594 173 Q N 5.621 124.595 119.800 -1.377 0.000 2.353 173 Q HA 0.379 4.720 4.340 0.003 0.000 0.275 173 Q C -1.189 174.111 176.000 -1.167 0.000 1.029 173 Q CA -1.001 54.216 55.803 -0.977 0.000 0.848 173 Q CB 2.530 30.998 28.738 -0.449 0.000 1.390 173 Q HN 0.658 nan 8.270 nan 0.000 0.401 174 L N 0.962 121.784 121.223 -0.669 0.000 2.473 174 L HA 0.228 4.570 4.340 0.003 0.000 0.268 174 L C 0.397 177.067 176.870 -0.333 0.000 1.215 174 L CA -0.008 54.573 54.840 -0.433 0.000 0.823 174 L CB 0.616 42.433 42.059 -0.403 0.000 1.099 174 L HN 0.568 nan 8.230 nan 0.000 0.483 175 S N 0.580 116.146 115.700 -0.223 0.000 2.585 175 S HA 0.200 4.671 4.470 0.003 0.000 0.273 175 S C -0.040 174.493 174.600 -0.112 0.000 1.339 175 S CA -0.631 57.484 58.200 -0.141 0.000 1.028 175 S CB 1.069 64.229 63.200 -0.066 0.000 0.906 175 S HN 0.307 nan 8.310 nan 0.000 0.528 176 K N 1.963 122.311 120.400 -0.088 0.000 2.090 176 K HA 0.414 4.735 4.320 0.003 0.000 0.250 176 K C -2.644 173.940 176.600 -0.028 0.000 1.004 176 K CA -1.954 54.297 56.287 -0.061 0.000 0.919 176 K CB -0.173 32.290 32.500 -0.063 0.000 1.045 176 K HN 0.230 nan 8.250 nan 0.000 0.471 177 P HA 0.012 nan 4.420 nan 0.000 0.262 177 P C -0.999 176.291 177.300 -0.016 0.000 1.182 177 P CA 0.357 63.456 63.100 -0.002 0.000 0.761 177 P CB 0.532 32.230 31.700 -0.002 0.000 0.795 178 T N 3.009 117.553 114.554 -0.016 0.000 2.876 178 T HA 0.275 4.627 4.350 0.003 0.000 0.289 178 T C -0.287 174.397 174.700 -0.027 0.000 1.014 178 T CA -0.899 61.185 62.100 -0.027 0.000 0.986 178 T CB 1.265 70.113 68.868 -0.033 0.000 1.021 178 T HN 0.220 nan 8.240 nan 0.000 0.458 179 K N 2.859 123.242 120.400 -0.029 0.000 2.416 179 K HA 0.089 4.411 4.320 0.003 0.000 0.283 179 K C -0.109 176.472 176.600 -0.032 0.000 1.037 179 K CA -0.280 55.989 56.287 -0.028 0.000 0.995 179 K CB 0.336 32.819 32.500 -0.028 0.000 0.938 179 K HN 0.240 nan 8.250 nan 0.000 0.475 180 K N 2.874 123.256 120.400 -0.030 0.000 2.276 180 K HA 0.068 4.390 4.320 0.003 0.000 0.283 180 K C 0.679 177.261 176.600 -0.031 0.000 1.044 180 K CA -0.088 56.180 56.287 -0.032 0.000 0.944 180 K CB 1.485 33.967 32.500 -0.030 0.000 1.012 180 K HN 0.813 nan 8.250 nan 0.000 0.472 181 T N -0.965 113.568 114.554 -0.035 0.000 3.058 181 T HA 0.341 4.692 4.350 0.003 0.000 0.278 181 T C 0.461 175.141 174.700 -0.033 0.000 0.974 181 T CA -0.268 61.812 62.100 -0.033 0.000 0.893 181 T CB 0.067 68.913 68.868 -0.035 0.000 1.138 181 T HN 0.326 nan 8.240 nan 0.000 0.529 182 L N 0.460 121.662 121.223 -0.034 0.000 2.415 182 L HA 0.567 4.909 4.340 0.003 0.000 0.256 182 L C -0.066 176.784 176.870 -0.033 0.000 1.010 182 L CA -1.067 53.752 54.840 -0.034 0.000 0.826 182 L CB 2.291 44.328 42.059 -0.036 0.000 1.405 182 L HN -0.185 nan 8.230 nan 0.000 0.410 183 D N 0.057 120.438 120.400 -0.033 0.000 2.197 183 D HA 0.126 4.768 4.640 0.003 0.000 0.212 183 D C 0.080 176.358 176.300 -0.036 0.000 0.963 183 D CA 1.317 55.298 54.000 -0.032 0.000 0.864 183 D CB 0.858 41.641 40.800 -0.028 0.000 1.009 183 D HN 0.102 nan 8.370 nan 0.000 0.479 184 V N 0.831 120.722 119.914 -0.038 0.000 3.007 184 V HA 0.507 4.629 4.120 0.003 0.000 0.311 184 V C -0.549 175.525 176.094 -0.032 0.000 1.120 184 V CA -0.892 61.384 62.300 -0.040 0.000 0.980 184 V CB 3.239 35.035 31.823 -0.045 0.000 1.033 184 V HN -0.039 nan 8.190 nan 0.000 0.429 185 I N 2.293 122.855 120.570 -0.013 0.000 2.913 185 I HA 0.708 4.879 4.170 0.003 0.000 0.302 185 I C -2.303 173.843 176.117 0.048 0.000 1.246 185 I CA -0.756 60.566 61.300 0.037 0.000 1.010 185 I CB 2.658 40.709 38.000 0.084 0.000 1.259 185 I HN 0.802 nan 8.210 nan 0.000 0.434 186 Y N 4.574 124.765 120.300 -0.181 0.000 2.442 186 Y HA 0.682 5.234 4.550 0.003 0.000 0.330 186 Y C -0.923 174.515 175.900 -0.770 0.000 1.100 186 Y CA -0.556 57.277 58.100 -0.445 0.000 1.034 186 Y CB 2.021 40.093 38.460 -0.647 0.000 1.285 186 Y HN 0.552 nan 8.280 nan 0.000 0.440 187 G N 2.249 110.126 108.800 -1.539 0.000 2.530 187 G HA2 0.683 4.645 3.960 0.003 0.000 0.316 187 G HA3 0.683 4.645 3.960 0.003 0.000 0.316 187 G C -0.674 173.487 174.900 -1.232 0.000 1.298 187 G CA -0.392 43.460 45.100 -2.079 0.000 0.948 187 G HN 1.306 nan 8.290 nan 0.000 0.486 188 G N -0.049 108.442 108.800 -0.515 0.000 2.315 188 G HA2 0.622 4.584 3.960 0.003 0.000 0.294 188 G HA3 0.622 4.584 3.960 0.003 0.000 0.294 188 G C -0.291 174.792 174.900 0.305 0.000 1.300 188 G CA 0.316 45.352 45.100 -0.107 0.000 0.843 188 G HN 1.508 nan 8.290 nan 0.000 0.527 189 S N -1.239 114.634 115.700 0.289 0.000 2.745 189 S HA 0.643 5.115 4.470 0.003 0.000 0.292 189 S C 0.853 175.710 174.600 0.428 0.000 1.127 189 S CA -0.168 58.227 58.200 0.324 0.000 1.007 189 S CB 1.394 64.724 63.200 0.216 0.000 1.165 189 S HN 1.206 nan 8.310 nan 0.000 0.544 190 F N 1.503 121.549 119.950 0.161 0.000 2.558 190 F HA 0.320 4.849 4.527 0.003 0.000 0.298 190 F C 1.353 177.179 175.800 0.044 0.000 1.119 190 F CA 0.175 58.218 58.000 0.072 0.000 1.451 190 F CB -0.629 38.318 39.000 -0.089 0.000 1.091 190 F HN 0.707 nan 8.300 nan 0.000 0.563 191 R N 0.635 121.150 120.500 0.025 0.000 3.405 191 R HA -0.244 4.098 4.340 0.003 0.000 0.258 191 R C 0.598 176.760 176.300 -0.230 0.000 1.030 191 R CA 0.620 56.670 56.100 -0.083 0.000 0.691 191 R CB -2.535 27.713 30.300 -0.087 0.000 1.093 191 R HN 0.330 nan 8.270 nan 0.000 0.448 192 S N -2.055 113.552 115.700 -0.155 0.000 3.533 192 S HA -0.241 4.231 4.470 0.003 0.000 0.347 192 S C 1.206 175.577 174.600 -0.383 0.000 1.101 192 S CA 1.744 59.870 58.200 -0.123 0.000 1.009 192 S CB -1.234 61.937 63.200 -0.049 0.000 0.916 192 S HN 1.271 nan 8.310 nan 0.000 0.496 193 G N -0.043 108.055 108.800 -1.171 0.000 2.155 193 G HA2 -0.357 3.604 3.960 0.003 0.000 0.257 193 G HA3 -0.357 3.604 3.960 0.003 0.000 0.257 193 G C 0.565 175.157 174.900 -0.513 0.000 0.983 193 G CA 0.587 45.056 45.100 -1.051 0.000 0.676 193 G HN 0.549 nan 8.290 nan 0.000 0.528 194 Q N -0.690 118.858 119.800 -0.420 0.000 2.364 194 Q HA 0.024 4.365 4.340 0.003 0.000 0.209 194 Q C 2.181 178.030 176.000 -0.252 0.000 0.977 194 Q CA 1.178 56.819 55.803 -0.270 0.000 0.885 194 Q CB 0.046 28.639 28.738 -0.242 0.000 0.941 194 Q HN 0.763 nan 8.270 nan 0.000 0.464 195 R N -0.661 119.665 120.500 -0.291 0.000 2.616 195 R HA 0.145 4.487 4.340 0.003 0.000 0.427 195 R C 1.114 177.285 176.300 -0.215 0.000 1.030 195 R CA -0.113 55.862 56.100 -0.207 0.000 1.133 195 R CB 0.504 30.730 30.300 -0.123 0.000 1.444 195 R HN 0.178 nan 8.270 nan 0.000 0.578 196 E N 0.999 121.012 120.200 -0.312 0.000 2.070 196 E HA -0.230 4.122 4.350 0.003 0.000 0.197 196 E C 1.671 178.055 176.600 -0.360 0.000 1.004 196 E CA 1.771 58.039 56.400 -0.220 0.000 0.805 196 E CB 0.142 29.760 29.700 -0.137 0.000 0.744 196 E HN 0.165 nan 8.360 nan 0.000 0.451 197 S N -0.109 115.106 115.700 -0.809 0.000 2.359 197 S HA -0.169 4.303 4.470 0.003 0.000 0.224 197 S C 1.861 176.271 174.600 -0.317 0.000 1.035 197 S CA 1.300 59.019 58.200 -0.802 0.000 1.018 197 S CB -0.105 62.616 63.200 -0.799 0.000 0.876 197 S HN 0.140 nan 8.310 nan 0.000 0.448 198 K N 0.721 121.000 120.400 -0.201 0.000 2.057 198 K HA 0.042 4.364 4.320 0.003 0.000 0.206 198 K C 2.199 178.813 176.600 0.023 0.000 1.050 198 K CA 1.242 57.503 56.287 -0.043 0.000 0.935 198 K CB -0.606 31.924 32.500 0.051 0.000 0.715 198 K HN 0.502 nan 8.250 nan 0.000 0.439 199 M N 0.389 119.996 119.600 0.012 0.000 2.086 199 M HA -0.156 4.326 4.480 0.003 0.000 0.261 199 M C 2.274 178.655 176.300 0.136 0.000 1.067 199 M CA 1.318 56.684 55.300 0.109 0.000 1.116 199 M CB -0.368 32.474 32.600 0.402 0.000 1.348 199 M HN -0.165 nan 8.290 nan 0.000 0.407 200 V N 0.209 120.085 119.914 -0.062 0.000 2.358 200 V HA -0.237 3.885 4.120 0.003 0.000 0.246 200 V C 2.242 178.327 176.094 -0.016 0.000 1.047 200 V CA 2.136 64.292 62.300 -0.240 0.000 1.035 200 V CB -0.730 30.917 31.823 -0.292 0.000 0.658 200 V HN 0.461 nan 8.190 nan 0.000 0.452 201 E N 0.548 120.671 120.200 -0.127 0.000 2.038 201 E HA -0.221 4.131 4.350 0.003 0.000 0.195 201 E C 1.730 178.143 176.600 -0.312 0.000 1.000 201 E CA 2.077 58.300 56.400 -0.295 0.000 0.803 201 E CB -0.290 29.061 29.700 -0.582 0.000 0.750 201 E HN 0.570 nan 8.360 nan 0.000 0.448 202 F N -0.814 119.134 119.950 -0.003 0.000 2.698 202 F HA 0.261 4.790 4.527 0.002 0.000 0.295 202 F C 1.521 177.302 175.800 -0.032 0.000 1.124 202 F CA 0.337 58.318 58.000 -0.031 0.000 1.426 202 F CB 0.357 39.304 39.000 -0.088 0.000 1.120 202 F HN 0.012 nan 8.300 nan 0.000 0.583 203 L N -2.365 118.965 121.223 0.179 0.000 2.781 203 L HA 0.256 4.598 4.340 0.003 0.000 0.245 203 L C -0.530 176.332 176.870 -0.013 0.000 1.118 203 L CA 0.022 54.897 54.840 0.058 0.000 0.918 203 L CB 0.217 42.268 42.059 -0.014 0.000 1.246 203 L HN -0.193 nan 8.230 nan 0.000 0.526 204 F N 0.128 120.020 119.950 -0.097 0.000 2.507 204 F HA 0.343 4.872 4.527 0.003 0.000 0.327 204 F C 0.675 176.479 175.800 0.007 0.000 1.068 204 F CA -1.389 56.561 58.000 -0.084 0.000 0.965 204 F CB 0.804 39.729 39.000 -0.126 0.000 1.192 204 F HN -0.034 nan 8.300 nan 0.000 0.476 205 D N 0.340 120.870 120.400 0.217 0.000 2.737 205 D HA -0.186 4.456 4.640 0.003 0.000 0.233 205 D C 1.278 177.636 176.300 0.096 0.000 1.155 205 D CA 1.349 55.448 54.000 0.165 0.000 0.667 205 D CB -0.958 39.964 40.800 0.203 0.000 1.060 205 D HN 0.760 nan 8.370 nan 0.000 0.427 206 T N -4.586 110.004 114.554 0.061 0.000 3.037 206 T HA 0.349 4.701 4.350 0.003 0.000 0.252 206 T C 1.759 176.477 174.700 0.029 0.000 1.073 206 T CA 1.088 63.213 62.100 0.042 0.000 1.091 206 T CB 0.879 69.765 68.868 0.030 0.000 0.935 206 T HN 0.580 nan 8.240 nan 0.000 0.488 207 G N 1.286 110.100 108.800 0.024 0.000 2.179 207 G HA2 -0.209 3.753 3.960 0.003 0.000 0.260 207 G HA3 -0.209 3.753 3.960 0.003 0.000 0.260 207 G C -0.048 174.856 174.900 0.005 0.000 0.977 207 G CA 0.430 45.541 45.100 0.018 0.000 0.641 207 G HN 0.631 nan 8.290 nan 0.000 0.533 208 L N -0.479 120.742 121.223 -0.004 0.000 2.365 208 L HA 0.454 4.796 4.340 0.003 0.000 0.267 208 L C 0.577 177.429 176.870 -0.029 0.000 1.033 208 L CA -1.012 53.820 54.840 -0.013 0.000 0.802 208 L CB 0.945 42.996 42.059 -0.013 0.000 1.267 208 L HN 0.083 nan 8.230 nan 0.000 0.457 209 N N 1.278 119.959 118.700 -0.031 0.000 2.482 209 N HA 0.392 5.133 4.740 0.003 0.000 0.242 209 N C -1.052 174.426 175.510 -0.053 0.000 1.100 209 N CA -0.068 52.958 53.050 -0.040 0.000 0.946 209 N CB 0.333 38.802 38.487 -0.030 0.000 1.227 209 N HN 0.302 nan 8.380 nan 0.000 0.508 210 I N 0.807 121.329 120.570 -0.080 0.000 2.530 210 I HA 0.331 4.503 4.170 0.003 0.000 0.297 210 I C -0.103 175.939 176.117 -0.124 0.000 1.011 210 I CA -0.747 60.493 61.300 -0.101 0.000 1.107 210 I CB 2.134 40.055 38.000 -0.131 0.000 1.285 210 I HN 0.395 nan 8.210 nan 0.000 0.436 211 E N 4.637 124.786 120.200 -0.086 0.000 2.248 211 E HA 0.388 4.740 4.350 0.003 0.000 0.267 211 E C -1.878 174.714 176.600 -0.015 0.000 0.877 211 E CA -0.625 55.738 56.400 -0.061 0.000 0.759 211 E CB 2.140 31.844 29.700 0.007 0.000 1.182 211 E HN 0.395 nan 8.360 nan 0.000 0.418 212 F N 6.667 126.433 119.950 -0.307 0.000 2.366 212 F HA 0.367 4.895 4.527 0.003 0.000 0.366 212 F C -1.325 174.433 175.800 -0.071 0.000 1.096 212 F CA -1.395 56.422 58.000 -0.305 0.000 1.060 212 F CB 0.146 38.598 39.000 -0.913 0.000 1.282 212 F HN 0.387 nan 8.300 nan 0.000 0.450 213 F N 3.081 123.186 119.950 0.259 0.000 2.450 213 F HA 0.983 5.511 4.527 0.003 0.000 0.328 213 F C 0.319 176.314 175.800 0.324 0.000 1.068 213 F CA -0.489 57.647 58.000 0.228 0.000 1.007 213 F CB 0.772 39.825 39.000 0.087 0.000 1.251 213 F HN 0.818 nan 8.300 nan 0.000 0.492 214 G N 1.660 110.678 108.800 0.363 0.000 2.352 214 G HA2 -0.173 3.788 3.960 0.003 0.000 0.324 214 G HA3 -0.173 3.788 3.960 0.003 0.000 0.324 214 G C -0.832 174.220 174.900 0.252 0.000 1.249 214 G CA -0.323 44.913 45.100 0.227 0.000 1.053 214 G HN 0.961 nan 8.290 nan 0.000 0.492 215 N N 0.783 119.612 118.700 0.215 0.000 2.276 215 N HA 0.534 5.276 4.740 0.003 0.000 0.212 215 N C 0.850 176.458 175.510 0.163 0.000 1.127 215 N CA 1.153 54.307 53.050 0.173 0.000 0.834 215 N CB 0.107 38.678 38.487 0.140 0.000 1.014 215 N HN 1.018 nan 8.380 nan 0.000 0.491 216 A N 0.258 123.204 122.820 0.209 0.000 2.322 216 A HA 0.664 4.986 4.320 0.003 0.000 0.269 216 A C 0.046 177.621 177.584 -0.015 0.000 1.094 216 A CA -0.270 51.842 52.037 0.124 0.000 0.807 216 A CB 0.643 19.677 19.000 0.057 0.000 1.047 216 A HN 0.172 nan 8.150 nan 0.000 0.487 217 R N 0.372 120.709 120.500 -0.272 0.000 2.725 217 R HA 0.239 4.580 4.340 0.003 0.000 0.277 217 R C 0.569 176.345 176.300 -0.873 0.000 0.987 217 R CA -0.635 55.094 56.100 -0.618 0.000 0.901 217 R CB 1.371 31.487 30.300 -0.307 0.000 1.207 217 R HN 1.042 nan 8.270 nan 0.000 0.463 218 E N 2.372 121.779 120.200 -1.322 0.000 2.114 218 E HA -0.263 4.089 4.350 0.003 0.000 0.199 218 E C 1.053 177.588 176.600 -0.107 0.000 1.008 218 E CA 2.088 58.031 56.400 -0.761 0.000 0.810 218 E CB 0.245 29.677 29.700 -0.447 0.000 0.739 218 E HN 0.501 nan 8.360 nan 0.000 0.456 219 K N -0.054 120.261 120.400 -0.142 0.000 2.360 219 K HA -0.199 4.123 4.320 0.003 0.000 0.201 219 K C 1.765 178.299 176.600 -0.111 0.000 1.046 219 K CA 1.456 57.715 56.287 -0.047 0.000 0.940 219 K CB -0.145 32.309 32.500 -0.077 0.000 0.748 219 K HN 0.252 nan 8.250 nan 0.000 0.465 220 Q N 0.133 119.751 119.800 -0.304 0.000 2.378 220 Q HA 0.046 4.388 4.340 0.003 0.000 0.205 220 Q C -0.323 175.218 176.000 -0.765 0.000 0.954 220 Q CA 0.389 55.746 55.803 -0.743 0.000 0.901 220 Q CB 0.082 27.933 28.738 -1.479 0.000 0.981 220 Q HN 0.263 nan 8.270 nan 0.000 0.483 221 F N 1.826 121.633 119.950 -0.239 0.000 2.451 221 F HA 0.168 4.697 4.527 0.003 0.000 0.356 221 F C 0.859 176.845 175.800 0.310 0.000 1.178 221 F CA -0.188 57.856 58.000 0.072 0.000 1.210 221 F CB 0.332 39.315 39.000 -0.030 0.000 1.504 221 F HN -0.040 nan 8.300 nan 0.000 0.598 222 K N -0.281 120.280 120.400 0.268 0.000 2.562 222 K HA 0.134 4.456 4.320 0.003 0.000 0.201 222 K C -0.056 176.620 176.600 0.127 0.000 1.131 222 K CA -0.479 55.924 56.287 0.194 0.000 1.059 222 K CB 0.265 32.818 32.500 0.089 0.000 0.913 222 K HN 0.203 nan 8.250 nan 0.000 0.563 223 N N 3.586 122.391 118.700 0.174 0.000 2.452 223 N HA 0.064 4.805 4.740 0.003 0.000 0.266 223 N C -1.453 174.045 175.510 -0.021 0.000 1.175 223 N CA -1.478 51.615 53.050 0.071 0.000 0.945 223 N CB 1.263 39.824 38.487 0.124 0.000 1.063 223 N HN 0.057 nan 8.380 nan 0.000 0.472 224 P HA -0.147 nan 4.420 nan 0.000 0.223 224 P C 0.856 178.049 177.300 -0.178 0.000 1.144 224 P CA 1.038 64.077 63.100 -0.102 0.000 0.783 224 P CB 0.423 32.069 31.700 -0.089 0.000 0.771 225 K N -0.621 119.560 120.400 -0.365 0.000 2.296 225 K HA -0.085 4.237 4.320 0.003 0.000 0.200 225 K C 0.032 176.277 176.600 -0.592 0.000 1.048 225 K CA 0.720 56.661 56.287 -0.578 0.000 0.966 225 K CB 0.033 31.984 32.500 -0.915 0.000 0.754 225 K HN 0.118 nan 8.250 nan 0.000 0.466 226 Y N 1.665 121.998 120.300 0.055 0.000 2.553 226 Y HA 0.322 4.873 4.550 0.003 0.000 0.369 226 Y C -2.403 173.581 175.900 0.140 0.000 0.964 226 Y CA -3.640 54.505 58.100 0.075 0.000 1.156 226 Y CB 0.104 38.610 38.460 0.077 0.000 1.218 226 Y HN 0.036 nan 8.280 nan 0.000 0.630 227 P HA 0.050 nan 4.420 nan 0.000 0.269 227 P C -0.282 177.152 177.300 0.222 0.000 1.215 227 P CA 0.343 63.498 63.100 0.092 0.000 0.780 227 P CB 1.332 33.032 31.700 -0.000 0.000 0.898 228 W N -0.059 121.275 121.300 0.055 0.000 3.146 228 W HA 0.369 5.031 4.660 0.003 0.000 0.319 228 W C -1.065 175.528 176.519 0.124 0.000 1.258 228 W CA -0.808 56.600 57.345 0.105 0.000 1.189 228 W CB 0.689 30.241 29.460 0.153 0.000 1.412 228 W HN 0.170 nan 8.180 nan 0.000 0.567 229 T N 0.390 115.177 114.554 0.389 0.000 3.058 229 T HA 0.085 4.437 4.350 0.003 0.000 0.247 229 T C 0.099 175.061 174.700 0.436 0.000 0.987 229 T CA 0.432 62.660 62.100 0.212 0.000 1.062 229 T CB 0.286 69.224 68.868 0.118 0.000 1.048 229 T HN 0.057 nan 8.240 nan 0.000 0.468 230 K N 2.132 122.818 120.400 0.477 0.000 2.235 230 K HA 0.805 5.126 4.320 0.003 0.000 0.266 230 K C -0.692 176.066 176.600 0.264 0.000 0.980 230 K CA -0.354 56.133 56.287 0.333 0.000 0.849 230 K CB 1.894 34.493 32.500 0.165 0.000 1.098 230 K HN 0.270 nan 8.250 nan 0.000 0.445 231 A N 4.393 127.237 122.820 0.041 0.000 2.311 231 A HA 0.750 5.072 4.320 0.003 0.000 0.334 231 A C -2.263 174.986 177.584 -0.560 0.000 1.139 231 A CA -1.470 50.197 52.037 -0.616 0.000 0.830 231 A CB 0.456 19.100 19.000 -0.593 0.000 1.234 231 A HN 0.465 nan 8.150 nan 0.000 0.483 232 P HA 0.313 nan 4.420 nan 0.000 0.276 232 P C -0.628 176.429 177.300 -0.405 0.000 1.261 232 P CA -0.272 62.486 63.100 -0.570 0.000 0.800 232 P CB 0.640 31.934 31.700 -0.676 0.000 1.066 233 V N 1.486 121.250 119.914 -0.250 0.000 2.455 233 V HA 0.095 4.217 4.120 0.003 0.000 0.273 233 V C 0.260 176.271 176.094 -0.138 0.000 1.045 233 V CA 0.155 62.397 62.300 -0.097 0.000 0.976 233 V CB -0.946 30.853 31.823 -0.041 0.000 0.993 233 V HN 0.304 nan 8.190 nan 0.000 0.475 234 F N 3.757 123.688 119.950 -0.031 0.000 2.411 234 F HA 0.536 5.065 4.527 0.003 0.000 0.350 234 F C 0.878 176.713 175.800 0.059 0.000 1.114 234 F CA -0.285 57.724 58.000 0.016 0.000 1.135 234 F CB 1.599 40.559 39.000 -0.066 0.000 1.120 234 F HN 0.580 nan 8.300 nan 0.000 0.495 235 T N -0.095 114.609 114.554 0.249 0.000 2.930 235 T HA 0.769 5.121 4.350 0.003 0.000 0.290 235 T C 0.388 175.227 174.700 0.232 0.000 1.052 235 T CA -0.888 61.329 62.100 0.196 0.000 1.017 235 T CB 1.492 70.444 68.868 0.141 0.000 1.137 235 T HN 0.706 nan 8.240 nan 0.000 0.511 236 G N 0.580 109.483 108.800 0.172 0.000 2.647 236 G HA2 0.394 4.356 3.960 0.003 0.000 0.271 236 G HA3 0.394 4.356 3.960 0.003 0.000 0.271 236 G C -0.163 174.869 174.900 0.220 0.000 1.300 236 G CA -0.867 44.336 45.100 0.170 0.000 0.997 236 G HN 1.091 nan 8.290 nan 0.000 0.533 237 K N -1.293 119.223 120.400 0.193 0.000 2.154 237 K HA 0.567 4.889 4.320 0.003 0.000 0.264 237 K C -0.011 176.705 176.600 0.192 0.000 1.008 237 K CA -0.540 55.883 56.287 0.225 0.000 0.937 237 K CB 1.396 34.002 32.500 0.176 0.000 1.002 237 K HN 0.568 nan 8.250 nan 0.000 0.469 238 I N -2.496 118.207 120.570 0.221 0.000 2.892 238 I HA 0.487 4.658 4.170 0.003 0.000 0.306 238 I C -2.722 173.492 176.117 0.162 0.000 1.078 238 I CA -3.248 58.139 61.300 0.145 0.000 1.032 238 I CB 1.761 39.804 38.000 0.072 0.000 1.229 238 I HN 0.432 nan 8.210 nan 0.000 0.435 239 P HA 0.094 nan 4.420 nan 0.000 0.266 239 P C 0.599 178.015 177.300 0.193 0.000 1.195 239 P CA -0.220 62.984 63.100 0.173 0.000 0.768 239 P CB 0.570 32.353 31.700 0.139 0.000 0.838 240 M N 3.178 122.942 119.600 0.274 0.000 2.213 240 M HA -0.194 4.288 4.480 0.003 0.000 0.263 240 M C 1.378 177.828 176.300 0.250 0.000 1.062 240 M CA 1.833 57.307 55.300 0.290 0.000 1.105 240 M CB -0.315 32.527 32.600 0.403 0.000 1.385 240 M HN 0.335 nan 8.290 nan 0.000 0.417 241 N N -0.066 118.744 118.700 0.183 0.000 2.550 241 N HA -0.137 4.605 4.740 0.003 0.000 0.186 241 N C 0.806 176.323 175.510 0.013 0.000 1.110 241 N CA 0.841 53.932 53.050 0.067 0.000 0.912 241 N CB -0.230 38.077 38.487 -0.301 0.000 0.968 241 N HN 0.419 nan 8.380 nan 0.000 0.448 242 M N 0.061 119.676 119.600 0.026 0.000 2.346 242 M HA 0.191 4.673 4.480 0.003 0.000 0.280 242 M C 1.504 177.796 176.300 -0.013 0.000 1.075 242 M CA -0.223 55.068 55.300 -0.014 0.000 0.989 242 M CB 0.089 32.672 32.600 -0.028 0.000 1.447 242 M HN -0.110 nan 8.290 nan 0.000 0.511 243 V N 0.128 120.074 119.914 0.053 0.000 2.287 243 V HA -0.241 3.881 4.120 0.003 0.000 0.248 243 V C 2.335 178.452 176.094 0.038 0.000 1.053 243 V CA 2.106 64.463 62.300 0.096 0.000 1.027 243 V CB -0.753 31.168 31.823 0.163 0.000 0.646 243 V HN 0.438 nan 8.190 nan 0.000 0.447 244 S N -0.808 114.903 115.700 0.018 0.000 2.399 244 S HA -0.163 4.309 4.470 0.003 0.000 0.231 244 S C 1.964 176.541 174.600 -0.039 0.000 1.022 244 S CA 1.060 59.261 58.200 0.001 0.000 0.983 244 S CB -0.268 62.932 63.200 0.000 0.000 0.803 244 S HN 0.585 nan 8.310 nan 0.000 0.480 245 E N 1.321 121.482 120.200 -0.065 0.000 2.106 245 E HA -0.087 4.265 4.350 0.003 0.000 0.192 245 E C 2.030 178.555 176.600 -0.125 0.000 0.984 245 E CA 0.912 57.259 56.400 -0.088 0.000 0.806 245 E CB -0.255 29.391 29.700 -0.090 0.000 0.750 245 E HN 0.284 nan 8.360 nan 0.000 0.458 246 K N 1.343 121.631 120.400 -0.187 0.000 2.025 246 K HA -0.063 4.259 4.320 0.003 0.000 0.207 246 K C 1.675 178.117 176.600 -0.265 0.000 1.049 246 K CA 1.122 57.203 56.287 -0.343 0.000 0.933 246 K CB -0.247 31.823 32.500 -0.718 0.000 0.714 246 K HN -0.057 nan 8.250 nan 0.000 0.438 247 N N 0.321 118.940 118.700 -0.135 0.000 2.137 247 N HA -0.119 4.622 4.740 0.003 0.000 0.190 247 N C 1.519 177.005 175.510 -0.040 0.000 1.017 247 N CA 1.476 54.512 53.050 -0.023 0.000 0.859 247 N CB -0.465 38.039 38.487 0.029 0.000 1.002 247 N HN 0.147 nan 8.380 nan 0.000 0.428 248 S N 1.112 116.782 115.700 -0.050 0.000 2.500 248 S HA -0.094 4.378 4.470 0.003 0.000 0.239 248 S C 1.583 176.153 174.600 -0.048 0.000 0.989 248 S CA 0.644 58.821 58.200 -0.038 0.000 0.951 248 S CB -0.141 63.036 63.200 -0.038 0.000 0.759 248 S HN 0.481 nan 8.310 nan 0.000 0.523 249 Q N 0.373 120.130 119.800 -0.070 0.000 2.435 249 Q HA 0.212 4.554 4.340 0.003 0.000 0.207 249 Q C 0.670 176.640 176.000 -0.050 0.000 0.956 249 Q CA 0.501 56.264 55.803 -0.066 0.000 0.917 249 Q CB -0.010 28.674 28.738 -0.089 0.000 0.997 249 Q HN 0.515 nan 8.270 nan 0.000 0.497 250 A N 0.220 123.015 122.820 -0.043 0.000 2.311 250 A HA 0.330 4.651 4.320 0.003 0.000 0.334 250 A C 0.703 178.267 177.584 -0.034 0.000 1.139 250 A CA -0.622 51.393 52.037 -0.035 0.000 0.830 250 A CB 0.753 19.736 19.000 -0.028 0.000 1.234 250 A HN 0.034 nan 8.150 nan 0.000 0.483 251 I N 0.220 120.768 120.570 -0.037 0.000 2.315 251 I HA -0.043 4.128 4.170 0.003 0.000 0.248 251 I C 1.315 177.401 176.117 -0.051 0.000 1.117 251 I CA 2.156 63.431 61.300 -0.041 0.000 1.404 251 I CB -1.139 36.837 38.000 -0.041 0.000 1.071 251 I HN 0.703 nan 8.210 nan 0.000 0.419 252 A N -0.356 122.433 122.820 -0.052 0.000 2.556 252 A HA 0.828 5.150 4.320 0.003 0.000 0.294 252 A C -1.091 176.460 177.584 -0.055 0.000 1.091 252 A CA -0.152 51.846 52.037 -0.064 0.000 0.704 252 A CB 1.640 20.590 19.000 -0.083 0.000 1.300 252 A HN 0.132 nan 8.150 nan 0.000 0.406 253 A N 0.455 123.237 122.820 -0.064 0.000 2.371 253 A HA 0.697 5.019 4.320 0.003 0.000 0.311 253 A C -1.033 176.491 177.584 -0.099 0.000 1.068 253 A CA -0.482 51.521 52.037 -0.057 0.000 0.744 253 A CB 1.110 20.086 19.000 -0.039 0.000 1.239 253 A HN 1.765 nan 8.150 nan 0.000 0.435 254 L N 2.972 124.143 121.223 -0.086 0.000 2.326 254 L HA 0.560 4.902 4.340 0.003 0.000 0.278 254 L C -0.868 175.916 176.870 -0.145 0.000 1.092 254 L CA -0.136 54.614 54.840 -0.151 0.000 0.810 254 L CB 0.646 42.604 42.059 -0.170 0.000 1.153 254 L HN 0.521 nan 8.230 nan 0.000 0.439 255 I N 7.093 127.487 120.570 -0.292 0.000 2.382 255 I HA 0.410 4.582 4.170 0.003 0.000 0.285 255 I C -0.074 175.736 176.117 -0.512 0.000 1.007 255 I CA -0.267 60.797 61.300 -0.394 0.000 1.142 255 I CB 0.815 38.536 38.000 -0.463 0.000 1.289 255 I HN 0.641 nan 8.210 nan 0.000 0.453 256 I N 2.357 122.661 120.570 -0.443 0.000 3.174 256 I HA 1.042 5.214 4.170 0.003 0.000 0.313 256 I C -0.099 175.826 176.117 -0.320 0.000 1.155 256 I CA -0.774 60.310 61.300 -0.361 0.000 0.977 256 I CB 2.634 40.525 38.000 -0.181 0.000 1.248 256 I HN 0.493 nan 8.210 nan 0.000 0.453 257 G N 0.909 109.689 108.800 -0.033 0.000 2.727 257 G HA2 0.484 4.445 3.960 0.003 0.000 0.289 257 G HA3 0.484 4.445 3.960 0.003 0.000 0.289 257 G C -1.928 173.023 174.900 0.086 0.000 1.418 257 G CA -0.528 44.707 45.100 0.225 0.000 0.818 257 G HN 0.609 nan 8.290 nan 0.000 0.486 258 D N -0.492 119.793 120.400 -0.192 0.000 2.360 258 D HA 0.290 4.932 4.640 0.003 0.000 0.242 258 D C 1.417 177.596 176.300 -0.202 0.000 1.184 258 D CA -0.459 53.303 54.000 -0.396 0.000 0.930 258 D CB 1.568 41.834 40.800 -0.890 0.000 1.161 258 D HN 0.344 nan 8.370 nan 0.000 0.447 259 K N 0.810 121.118 120.400 -0.153 0.000 2.044 259 K HA -0.152 4.170 4.320 0.003 0.000 0.210 259 K C 0.872 177.454 176.600 -0.031 0.000 1.049 259 K CA 1.651 57.904 56.287 -0.056 0.000 0.927 259 K CB -0.306 32.163 32.500 -0.051 0.000 0.713 259 K HN 0.397 nan 8.250 nan 0.000 0.443 260 N N -0.857 117.785 118.700 -0.096 0.000 2.571 260 N HA -0.085 4.657 4.740 0.003 0.000 0.189 260 N C 0.402 176.006 175.510 0.156 0.000 1.154 260 N CA -0.004 53.051 53.050 0.008 0.000 0.907 260 N CB 0.062 38.547 38.487 -0.003 0.000 0.977 260 N HN 0.173 nan 8.380 nan 0.000 0.449 261 Y N 0.715 120.971 120.300 -0.073 0.000 2.476 261 Y HA 0.153 4.704 4.550 0.002 0.000 0.283 261 Y C 0.585 176.437 175.900 -0.081 0.000 1.109 261 Y CA -0.365 57.707 58.100 -0.047 0.000 1.246 261 Y CB -0.395 38.089 38.460 0.039 0.000 1.068 261 Y HN -0.047 nan 8.280 nan 0.000 0.552 262 N N 2.524 121.286 118.700 0.103 0.000 2.359 262 N HA -0.093 4.649 4.740 0.003 0.000 0.261 262 N C 0.003 175.450 175.510 -0.104 0.000 1.267 262 N CA 0.844 53.863 53.050 -0.053 0.000 0.864 262 N CB 0.001 38.516 38.487 0.046 0.000 1.063 262 N HN 0.189 nan 8.380 nan 0.000 0.474 263 D N -0.014 120.246 120.400 -0.233 0.000 2.792 263 D HA -0.225 4.417 4.640 0.003 0.000 0.231 263 D C 0.546 176.779 176.300 -0.110 0.000 1.160 263 D CA 1.007 54.909 54.000 -0.162 0.000 0.697 263 D CB -0.772 39.976 40.800 -0.086 0.000 1.070 263 D HN 0.676 nan 8.370 nan 0.000 0.426 264 N N -1.552 117.096 118.700 -0.087 0.000 2.575 264 N HA 0.071 4.812 4.740 0.003 0.000 0.258 264 N C -0.623 174.915 175.510 0.048 0.000 1.019 264 N CA 0.267 53.337 53.050 0.033 0.000 0.909 264 N CB 0.411 39.029 38.487 0.219 0.000 1.728 264 N HN -0.016 nan 8.380 nan 0.000 0.604 265 F N 1.494 121.335 119.950 -0.182 0.000 2.450 265 F HA 0.541 5.070 4.527 0.002 0.000 0.332 265 F C -0.048 175.624 175.800 -0.215 0.000 1.093 265 F CA -0.812 57.060 58.000 -0.214 0.000 1.003 265 F CB 1.299 40.000 39.000 -0.497 0.000 1.151 265 F HN -0.083 nan 8.300 nan 0.000 0.474 266 I N 3.013 123.615 120.570 0.053 0.000 2.354 266 I HA 0.198 4.370 4.170 0.003 0.000 0.286 266 I C 0.250 176.404 176.117 0.061 0.000 1.007 266 I CA -0.459 60.863 61.300 0.037 0.000 1.167 266 I CB 1.020 39.018 38.000 -0.003 0.000 1.320 266 I HN 0.582 nan 8.210 nan 0.000 0.458 267 T N 3.043 117.638 114.554 0.069 0.000 2.881 267 T HA 0.412 4.763 4.350 0.003 0.000 0.278 267 T C 1.500 176.161 174.700 -0.066 0.000 0.982 267 T CA -0.699 61.403 62.100 0.003 0.000 0.989 267 T CB 1.694 70.554 68.868 -0.014 0.000 1.058 267 T HN 0.436 nan 8.240 nan 0.000 0.529 268 L N 0.809 122.014 121.223 -0.030 0.000 2.043 268 L HA -0.180 4.161 4.340 0.003 0.000 0.212 268 L C 3.178 179.999 176.870 -0.083 0.000 1.075 268 L CA 2.121 56.933 54.840 -0.046 0.000 0.752 268 L CB -0.433 41.581 42.059 -0.076 0.000 0.891 268 L HN 0.841 nan 8.230 nan 0.000 0.432 269 R N -0.924 119.500 120.500 -0.126 0.000 2.159 269 R HA -0.135 4.207 4.340 0.003 0.000 0.237 269 R C 1.831 178.005 176.300 -0.210 0.000 1.131 269 R CA 1.530 57.530 56.100 -0.166 0.000 0.982 269 R CB -0.986 29.179 30.300 -0.226 0.000 0.868 269 R HN 0.172 nan 8.270 nan 0.000 0.453 270 V N 0.712 120.440 119.914 -0.309 0.000 2.287 270 V HA -0.226 3.896 4.120 0.003 0.000 0.248 270 V C 1.959 177.778 176.094 -0.459 0.000 1.053 270 V CA 2.126 64.147 62.300 -0.464 0.000 1.027 270 V CB -0.647 30.770 31.823 -0.678 0.000 0.646 270 V HN 0.455 nan 8.190 nan 0.000 0.447 271 W N 0.110 121.321 121.300 -0.148 0.000 2.418 271 W HA -0.049 4.612 4.660 0.002 0.000 0.292 271 W C 2.486 178.940 176.519 -0.108 0.000 1.213 271 W CA 0.746 57.988 57.345 -0.171 0.000 1.283 271 W CB -0.272 29.021 29.460 -0.278 0.000 1.119 271 W HN 0.216 nan 8.180 nan 0.000 0.542 272 E N -0.236 120.011 120.200 0.078 0.000 2.153 272 E HA -0.153 4.199 4.350 0.003 0.000 0.194 272 E C 1.928 178.551 176.600 0.039 0.000 0.988 272 E CA 1.735 58.166 56.400 0.051 0.000 0.811 272 E CB -0.312 29.391 29.700 0.005 0.000 0.746 272 E HN 0.191 nan 8.360 nan 0.000 0.466 273 T N 0.869 115.414 114.554 -0.016 0.000 2.894 273 T HA -0.058 4.294 4.350 0.003 0.000 0.258 273 T C 1.825 176.535 174.700 0.017 0.000 1.043 273 T CA 0.638 62.724 62.100 -0.024 0.000 1.141 273 T CB -0.084 68.728 68.868 -0.095 0.000 0.873 273 T HN 0.119 nan 8.240 nan 0.000 0.449 274 M N 1.187 120.792 119.600 0.008 0.000 2.149 274 M HA -0.055 4.426 4.480 0.003 0.000 0.261 274 M C 2.220 178.658 176.300 0.229 0.000 1.064 274 M CA 1.529 56.866 55.300 0.061 0.000 1.102 274 M CB -0.193 32.426 32.600 0.031 0.000 1.369 274 M HN 0.289 nan 8.290 nan 0.000 0.408 275 A N -0.247 122.717 122.820 0.239 0.000 2.167 275 A HA 0.039 4.361 4.320 0.003 0.000 0.214 275 A C 1.306 179.004 177.584 0.190 0.000 1.151 275 A CA 0.743 52.947 52.037 0.278 0.000 0.735 275 A CB -0.623 18.601 19.000 0.372 0.000 0.802 275 A HN 0.630 nan 8.150 nan 0.000 0.467 276 S N -0.836 114.971 115.700 0.178 0.000 2.661 276 S HA 0.264 4.735 4.470 0.003 0.000 0.265 276 S C 0.382 175.096 174.600 0.191 0.000 1.225 276 S CA 0.304 58.574 58.200 0.117 0.000 0.986 276 S CB 0.823 64.055 63.200 0.055 0.000 1.008 276 S HN 0.200 nan 8.310 nan 0.000 0.565 277 D N -0.173 120.285 120.400 0.097 0.000 2.328 277 D HA 0.366 5.008 4.640 0.003 0.000 0.221 277 D C 0.239 176.559 176.300 0.033 0.000 1.072 277 D CA 0.100 54.156 54.000 0.093 0.000 0.850 277 D CB -0.133 40.693 40.800 0.043 0.000 0.922 277 D HN 0.759 nan 8.370 nan 0.000 0.516 278 A N -0.013 122.819 122.820 0.020 0.000 2.305 278 A HA 0.541 4.863 4.320 0.003 0.000 0.322 278 A C -0.175 177.394 177.584 -0.026 0.000 1.187 278 A CA -0.641 51.388 52.037 -0.013 0.000 0.825 278 A CB 1.239 20.229 19.000 -0.017 0.000 1.164 278 A HN 0.029 nan 8.150 nan 0.000 0.498 279 V N 3.766 123.650 119.914 -0.050 0.000 2.572 279 V HA 0.060 4.181 4.120 0.003 0.000 0.291 279 V C 0.744 176.813 176.094 -0.041 0.000 1.039 279 V CA 0.182 62.449 62.300 -0.055 0.000 1.055 279 V CB 0.803 32.548 31.823 -0.130 0.000 0.969 279 V HN 0.944 nan 8.190 nan 0.000 0.482 280 M N 6.957 126.575 119.600 0.031 0.000 2.184 280 M HA 0.366 4.848 4.480 0.003 0.000 0.351 280 M C -1.170 175.105 176.300 -0.041 0.000 1.395 280 M CA 0.115 55.402 55.300 -0.021 0.000 1.117 280 M CB 0.087 32.657 32.600 -0.050 0.000 1.708 280 M HN 0.513 nan 8.290 nan 0.000 0.468 281 L N 7.538 128.668 121.223 -0.155 0.000 2.319 281 L HA 0.529 4.870 4.340 0.003 0.000 0.281 281 L C -0.886 175.797 176.870 -0.313 0.000 1.005 281 L CA -0.590 54.118 54.840 -0.221 0.000 0.828 281 L CB 1.510 43.447 42.059 -0.203 0.000 1.227 281 L HN 0.742 nan 8.230 nan 0.000 0.415 282 I N 1.940 122.276 120.570 -0.390 0.000 2.392 282 I HA 0.199 4.371 4.170 0.003 0.000 0.295 282 I C 0.069 176.058 176.117 -0.214 0.000 0.985 282 I CA -0.645 60.434 61.300 -0.368 0.000 1.221 282 I CB 1.741 39.456 38.000 -0.475 0.000 1.366 282 I HN 0.489 nan 8.210 nan 0.000 0.467 283 D N 4.728 124.999 120.400 -0.214 0.000 2.401 283 D HA -0.071 4.571 4.640 0.003 0.000 0.254 283 D C 1.068 177.503 176.300 0.225 0.000 1.192 283 D CA 0.281 54.230 54.000 -0.085 0.000 0.885 283 D CB 1.057 41.809 40.800 -0.079 0.000 1.147 283 D HN 0.577 nan 8.370 nan 0.000 0.478 284 E N 3.336 123.706 120.200 0.284 0.000 2.114 284 E HA -0.293 4.059 4.350 0.003 0.000 0.199 284 E C 1.478 178.237 176.600 0.264 0.000 1.008 284 E CA 1.948 58.549 56.400 0.336 0.000 0.810 284 E CB -0.081 29.770 29.700 0.253 0.000 0.739 284 E HN 0.736 nan 8.360 nan 0.000 0.456 285 E N -1.372 118.967 120.200 0.230 0.000 2.209 285 E HA -0.206 4.146 4.350 0.003 0.000 0.196 285 E C 1.707 178.436 176.600 0.215 0.000 0.993 285 E CA 1.009 57.521 56.400 0.186 0.000 0.819 285 E CB -0.296 29.509 29.700 0.175 0.000 0.745 285 E HN 0.432 nan 8.360 nan 0.000 0.477 286 F N 0.964 120.981 119.950 0.111 0.000 2.325 286 F HA -0.061 4.468 4.527 0.004 0.000 0.299 286 F C 0.515 176.383 175.800 0.113 0.000 1.090 286 F CA 1.286 59.346 58.000 0.100 0.000 1.392 286 F CB 0.487 39.529 39.000 0.070 0.000 1.053 286 F HN -0.112 nan 8.300 nan 0.000 0.521 287 D N -0.523 119.989 120.400 0.187 0.000 2.823 287 D HA 0.087 4.729 4.640 0.003 0.000 0.255 287 D C 0.913 177.287 176.300 0.124 0.000 1.257 287 D CA 0.566 54.625 54.000 0.099 0.000 0.803 287 D CB -0.019 40.939 40.800 0.264 0.000 1.384 287 D HN 0.146 nan 8.370 nan 0.000 0.541 288 T N -0.886 113.684 114.554 0.025 0.000 2.929 288 T HA -0.130 4.221 4.350 0.003 0.000 0.271 288 T C 1.254 175.833 174.700 -0.202 0.000 1.085 288 T CA 0.781 62.849 62.100 -0.053 0.000 1.125 288 T CB 0.006 68.846 68.868 -0.047 0.000 0.874 288 T HN 0.120 nan 8.240 nan 0.000 0.494 289 K N 0.382 120.694 120.400 -0.148 0.000 2.374 289 K HA 0.115 4.437 4.320 0.003 0.000 0.196 289 K C -0.204 176.308 176.600 -0.146 0.000 1.023 289 K CA -0.140 56.033 56.287 -0.189 0.000 1.103 289 K CB -0.237 32.200 32.500 -0.105 0.000 0.848 289 K HN 0.689 nan 8.250 nan 0.000 0.528 290 H N 0.674 119.600 119.070 -0.241 0.000 2.677 290 H HA -0.118 4.440 4.556 0.003 0.000 0.321 290 H C 0.854 176.152 175.328 -0.051 0.000 1.171 290 H CA -0.400 55.486 56.048 -0.269 0.000 1.139 290 H CB -0.476 29.038 29.762 -0.414 0.000 1.515 290 H HN 0.055 nan 8.280 nan 0.000 0.423 291 R N 0.361 120.914 120.500 0.090 0.000 2.153 291 R HA 0.049 4.391 4.340 0.003 0.000 0.218 291 R C 2.113 178.439 176.300 0.044 0.000 1.072 291 R CA 0.793 56.920 56.100 0.044 0.000 0.990 291 R CB -0.028 30.272 30.300 0.001 0.000 0.889 291 R HN 0.546 nan 8.270 nan 0.000 0.452 292 I N 0.218 120.830 120.570 0.071 0.000 2.163 292 I HA -0.105 4.066 4.170 0.003 0.000 0.240 292 I C 0.819 176.897 176.117 -0.064 0.000 1.081 292 I CA 1.274 62.558 61.300 -0.028 0.000 1.353 292 I CB 0.107 38.071 38.000 -0.061 0.000 1.054 292 I HN -0.082 nan 8.210 nan 0.000 0.407 293 I N 0.273 120.845 120.570 0.004 0.000 2.610 293 I HA 0.116 4.287 4.170 0.003 0.000 0.289 293 I C -0.841 175.307 176.117 0.051 0.000 1.163 293 I CA -0.445 60.792 61.300 -0.105 0.000 1.044 293 I CB 1.818 39.529 38.000 -0.481 0.000 1.251 293 I HN -0.005 nan 8.210 nan 0.000 0.424 294 N N 4.817 123.536 118.700 0.032 0.000 3.193 294 N HA 0.069 4.811 4.740 0.003 0.000 0.312 294 N C -0.894 174.684 175.510 0.112 0.000 1.261 294 N CA 0.094 53.195 53.050 0.085 0.000 1.208 294 N CB 0.055 38.575 38.487 0.056 0.000 1.471 294 N HN 0.388 nan 8.380 nan 0.000 0.548 295 D N -0.158 120.344 120.400 0.169 0.000 2.452 295 D HA 0.152 4.794 4.640 0.003 0.000 0.226 295 D C 0.357 176.847 176.300 0.317 0.000 1.366 295 D CA -0.493 53.656 54.000 0.248 0.000 0.986 295 D CB 1.093 42.105 40.800 0.353 0.000 1.420 295 D HN 0.183 nan 8.370 nan 0.000 0.583 296 A N 3.964 126.916 122.820 0.220 0.000 2.076 296 A HA -0.181 4.141 4.320 0.003 0.000 0.220 296 A C 1.911 179.628 177.584 0.221 0.000 1.160 296 A CA 1.108 53.269 52.037 0.206 0.000 0.653 296 A CB -0.197 18.921 19.000 0.197 0.000 0.801 296 A HN 0.623 nan 8.150 nan 0.000 0.455 297 R N -1.752 118.841 120.500 0.156 0.000 2.193 297 R HA -0.085 4.257 4.340 0.003 0.000 0.229 297 R C 0.683 176.887 176.300 -0.160 0.000 1.110 297 R CA 1.229 57.308 56.100 -0.034 0.000 0.988 297 R CB -0.309 29.892 30.300 -0.164 0.000 0.871 297 R HN 0.601 nan 8.270 nan 0.000 0.458 298 F N -1.171 118.726 119.950 -0.089 0.000 2.797 298 F HA 0.132 4.661 4.527 0.003 0.000 0.302 298 F C -0.051 175.431 175.800 -0.530 0.000 1.130 298 F CA -0.030 57.785 58.000 -0.309 0.000 1.387 298 F CB 0.154 38.903 39.000 -0.419 0.000 1.107 298 F HN -0.144 nan 8.300 nan 0.000 0.577 299 Y N -0.351 119.933 120.300 -0.027 0.000 2.393 299 Y HA 0.564 5.115 4.550 0.003 0.000 0.341 299 Y C -0.058 175.832 175.900 -0.016 0.000 0.988 299 Y CA -2.045 56.023 58.100 -0.053 0.000 1.078 299 Y CB 1.624 40.018 38.460 -0.111 0.000 1.203 299 Y HN -0.266 nan 8.280 nan 0.000 0.453 300 V N -0.344 119.633 119.914 0.104 0.000 2.656 300 V HA 0.509 4.631 4.120 0.003 0.000 0.307 300 V C -0.217 176.002 176.094 0.208 0.000 1.051 300 V CA -0.817 61.551 62.300 0.114 0.000 0.893 300 V CB 2.108 33.956 31.823 0.042 0.000 0.999 300 V HN 0.881 nan 8.190 nan 0.000 0.426 301 N N 2.603 121.444 118.700 0.235 0.000 2.409 301 N HA 0.077 4.818 4.740 0.003 0.000 0.174 301 N C 0.026 175.713 175.510 0.295 0.000 1.037 301 N CA 1.145 54.344 53.050 0.249 0.000 0.898 301 N CB 0.357 38.939 38.487 0.159 0.000 1.010 301 N HN 0.992 nan 8.380 nan 0.000 0.445 302 N N -1.322 117.555 118.700 0.295 0.000 3.308 302 N HA 0.112 4.854 4.740 0.003 0.000 0.276 302 N C 0.227 175.797 175.510 0.100 0.000 1.533 302 N CA -0.722 52.375 53.050 0.079 0.000 0.878 302 N CB 1.222 39.707 38.487 -0.003 0.000 1.566 302 N HN -0.320 nan 8.380 nan 0.000 0.546 303 R N -0.565 119.852 120.500 -0.137 0.000 2.091 303 R HA -0.098 4.244 4.340 0.003 0.000 0.238 303 R C 1.586 177.919 176.300 0.055 0.000 1.136 303 R CA 2.123 58.204 56.100 -0.030 0.000 0.959 303 R CB -0.782 29.468 30.300 -0.083 0.000 0.856 303 R HN 0.663 nan 8.270 nan 0.000 0.437 304 A N 0.835 123.675 122.820 0.034 0.000 1.883 304 A HA -0.238 4.083 4.320 0.003 0.000 0.217 304 A C 2.038 179.655 177.584 0.054 0.000 1.186 304 A CA 1.772 53.832 52.037 0.039 0.000 0.624 304 A CB -0.616 18.400 19.000 0.027 0.000 0.822 304 A HN 0.634 nan 8.150 nan 0.000 0.444 305 E N -0.509 119.739 120.200 0.079 0.000 2.106 305 E HA -0.141 4.211 4.350 0.003 0.000 0.192 305 E C 1.933 178.579 176.600 0.076 0.000 0.984 305 E CA 0.856 57.302 56.400 0.077 0.000 0.806 305 E CB -0.140 29.620 29.700 0.101 0.000 0.750 305 E HN 0.483 nan 8.360 nan 0.000 0.458 306 L N 1.182 122.481 121.223 0.127 0.000 2.017 306 L HA -0.165 4.177 4.340 0.003 0.000 0.208 306 L C 2.128 179.029 176.870 0.051 0.000 1.073 306 L CA 1.634 56.535 54.840 0.103 0.000 0.745 306 L CB -0.667 41.527 42.059 0.225 0.000 0.894 306 L HN 0.308 nan 8.230 nan 0.000 0.432 307 I N 0.348 120.952 120.570 0.056 0.000 2.226 307 I HA -0.320 3.852 4.170 0.003 0.000 0.245 307 I C 2.288 178.413 176.117 0.013 0.000 1.100 307 I CA 1.734 63.052 61.300 0.030 0.000 1.374 307 I CB -0.368 37.651 38.000 0.031 0.000 1.057 307 I HN 0.317 nan 8.210 nan 0.000 0.413 308 D N 0.665 121.073 120.400 0.014 0.000 2.097 308 D HA -0.241 4.401 4.640 0.003 0.000 0.195 308 D C 2.259 178.549 176.300 -0.017 0.000 0.989 308 D CA 1.326 55.325 54.000 -0.002 0.000 0.827 308 D CB 0.054 40.855 40.800 0.002 0.000 0.966 308 D HN -0.067 nan 8.370 nan 0.000 0.456 309 R N -0.082 120.407 120.500 -0.019 0.000 2.073 309 R HA -0.051 4.291 4.340 0.003 0.000 0.234 309 R C 2.219 178.487 176.300 -0.055 0.000 1.134 309 R CA 1.105 57.176 56.100 -0.047 0.000 0.952 309 R CB -0.834 29.431 30.300 -0.059 0.000 0.850 309 R HN 0.154 nan 8.270 nan 0.000 0.433 310 V N 1.448 121.339 119.914 -0.039 0.000 2.343 310 V HA -0.257 3.864 4.120 0.003 0.000 0.247 310 V C 1.819 177.900 176.094 -0.023 0.000 1.051 310 V CA 2.078 64.355 62.300 -0.038 0.000 1.036 310 V CB -0.631 31.177 31.823 -0.026 0.000 0.654 310 V HN 0.381 nan 8.190 nan 0.000 0.451 311 N N 0.175 118.868 118.700 -0.011 0.000 2.166 311 N HA -0.158 4.584 4.740 0.003 0.000 0.186 311 N C 1.826 177.347 175.510 0.018 0.000 1.019 311 N CA 1.390 54.444 53.050 0.007 0.000 0.856 311 N CB -0.244 38.246 38.487 0.005 0.000 0.993 311 N HN 0.615 nan 8.380 nan 0.000 0.426 312 E N 0.561 120.751 120.200 -0.016 0.000 2.110 312 E HA -0.078 4.274 4.350 0.003 0.000 0.193 312 E C 1.993 178.597 176.600 0.006 0.000 0.988 312 E CA 0.521 56.906 56.400 -0.025 0.000 0.804 312 E CB -0.081 29.582 29.700 -0.062 0.000 0.745 312 E HN 0.324 nan 8.360 nan 0.000 0.458 313 L N 0.927 122.135 121.223 -0.025 0.000 2.093 313 L HA -0.155 4.187 4.340 0.003 0.000 0.208 313 L C 2.327 179.193 176.870 -0.007 0.000 1.085 313 L CA 1.080 55.898 54.840 -0.037 0.000 0.755 313 L CB -0.240 41.777 42.059 -0.071 0.000 0.904 313 L HN 0.021 nan 8.230 nan 0.000 0.435 314 K N -1.223 119.182 120.400 0.008 0.000 2.288 314 K HA -0.154 4.167 4.320 0.003 0.000 0.201 314 K C 1.993 178.611 176.600 0.032 0.000 1.048 314 K CA 0.687 56.980 56.287 0.010 0.000 0.956 314 K CB -0.162 32.343 32.500 0.008 0.000 0.746 314 K HN 0.380 nan 8.250 nan 0.000 0.461 315 H N 0.342 119.392 119.070 -0.033 0.000 2.448 315 H HA 0.074 4.631 4.556 0.003 0.000 0.292 315 H C -0.052 175.259 175.328 -0.028 0.000 1.035 315 H CA 0.782 56.814 56.048 -0.027 0.000 1.349 315 H CB 0.556 30.304 29.762 -0.025 0.000 1.425 315 H HN -0.082 nan 8.280 nan 0.000 0.539 316 S N 0.511 116.298 115.700 0.144 0.000 2.640 316 S HA 0.141 4.612 4.470 0.003 0.000 0.320 316 S C 0.191 174.797 174.600 0.010 0.000 1.097 316 S CA -0.701 57.548 58.200 0.082 0.000 1.092 316 S CB 1.208 64.479 63.200 0.119 0.000 0.988 316 S HN 0.337 nan 8.310 nan 0.000 0.470 317 D N 3.514 123.904 120.400 -0.016 0.000 2.224 317 D HA -0.064 4.577 4.640 0.003 0.000 0.205 317 D C 1.669 177.959 176.300 -0.017 0.000 0.965 317 D CA 1.041 55.027 54.000 -0.022 0.000 0.852 317 D CB 0.242 41.025 40.800 -0.028 0.000 0.947 317 D HN 0.428 nan 8.370 nan 0.000 0.494 318 V N 0.476 120.384 119.914 -0.009 0.000 2.427 318 V HA -0.173 3.948 4.120 0.003 0.000 0.248 318 V C 2.373 178.459 176.094 -0.014 0.000 1.051 318 V CA 1.278 63.574 62.300 -0.007 0.000 1.048 318 V CB -0.456 31.367 31.823 0.001 0.000 0.666 318 V HN 0.285 nan 8.190 nan 0.000 0.456 319 L N 0.341 121.554 121.223 -0.018 0.000 2.044 319 L HA -0.087 4.255 4.340 0.003 0.000 0.205 319 L C 2.570 179.399 176.870 -0.068 0.000 1.075 319 L CA 2.031 56.846 54.840 -0.042 0.000 0.747 319 L CB -0.692 41.341 42.059 -0.044 0.000 0.903 319 L HN 0.169 nan 8.230 nan 0.000 0.435 320 R N -0.291 120.172 120.500 -0.061 0.000 2.083 320 R HA -0.191 4.151 4.340 0.003 0.000 0.237 320 R C 2.312 178.575 176.300 -0.062 0.000 1.137 320 R CA 1.977 58.032 56.100 -0.075 0.000 0.951 320 R CB -0.166 30.101 30.300 -0.055 0.000 0.851 320 R HN 0.362 nan 8.270 nan 0.000 0.434 321 K N 0.033 120.411 120.400 -0.037 0.000 2.148 321 K HA -0.175 4.146 4.320 0.003 0.000 0.204 321 K C 2.065 178.656 176.600 -0.016 0.000 1.050 321 K CA 1.376 57.651 56.287 -0.020 0.000 0.942 321 K CB -0.087 32.410 32.500 -0.006 0.000 0.724 321 K HN 0.363 nan 8.250 nan 0.000 0.446 322 E N 1.151 121.341 120.200 -0.018 0.000 2.047 322 E HA -0.181 4.171 4.350 0.003 0.000 0.191 322 E C 1.991 178.598 176.600 0.012 0.000 0.987 322 E CA 1.070 57.469 56.400 -0.001 0.000 0.799 322 E CB 0.043 29.740 29.700 -0.004 0.000 0.752 322 E HN 0.247 nan 8.360 nan 0.000 0.449 323 M N 0.413 119.994 119.600 -0.033 0.000 2.175 323 M HA -0.132 4.350 4.480 0.003 0.000 0.264 323 M C 2.406 178.757 176.300 0.084 0.000 1.063 323 M CA 1.055 56.358 55.300 0.004 0.000 1.119 323 M CB -0.108 32.283 32.600 -0.349 0.000 1.377 323 M HN 0.187 nan 8.290 nan 0.000 0.415 324 L N -1.031 120.156 121.223 -0.060 0.000 2.083 324 L HA -0.198 4.144 4.340 0.003 0.000 0.209 324 L C 2.737 179.427 176.870 -0.301 0.000 1.083 324 L CA 1.095 55.794 54.840 -0.235 0.000 0.752 324 L CB -0.613 41.332 42.059 -0.190 0.000 0.899 324 L HN 0.319 nan 8.230 nan 0.000 0.433 325 S N 0.193 115.855 115.700 -0.063 0.000 2.368 325 S HA -0.147 4.325 4.470 0.003 0.000 0.225 325 S C 1.951 176.577 174.600 0.042 0.000 1.030 325 S CA 1.104 59.322 58.200 0.031 0.000 0.999 325 S CB -0.167 63.063 63.200 0.050 0.000 0.844 325 S HN 0.291 nan 8.310 nan 0.000 0.459 326 I N 2.047 122.650 120.570 0.056 0.000 2.163 326 I HA -0.248 3.924 4.170 0.003 0.000 0.240 326 I C 2.833 178.936 176.117 -0.023 0.000 1.081 326 I CA 1.693 63.029 61.300 0.060 0.000 1.353 326 I CB -0.613 37.484 38.000 0.162 0.000 1.054 326 I HN 0.553 nan 8.210 nan 0.000 0.407 327 Q N 0.265 120.024 119.800 -0.068 0.000 2.124 327 Q HA -0.246 4.096 4.340 0.003 0.000 0.202 327 Q C 2.031 178.037 176.000 0.010 0.000 0.977 327 Q CA 1.539 57.251 55.803 -0.152 0.000 0.850 327 Q CB -0.495 28.152 28.738 -0.151 0.000 0.901 327 Q HN 0.528 nan 8.270 nan 0.000 0.429 328 H N 0.895 119.983 119.070 0.031 0.000 2.389 328 H HA -0.073 4.484 4.556 0.003 0.000 0.299 328 H C 1.511 176.856 175.328 0.030 0.000 1.081 328 H CA 1.600 57.675 56.048 0.045 0.000 1.345 328 H CB -0.383 29.410 29.762 0.051 0.000 1.393 328 H HN 0.540 nan 8.280 nan 0.000 0.520 329 D N 0.278 120.763 120.400 0.141 0.000 2.117 329 D HA -0.114 4.528 4.640 0.003 0.000 0.197 329 D C 2.095 178.422 176.300 0.045 0.000 0.987 329 D CA 0.629 54.675 54.000 0.077 0.000 0.829 329 D CB -0.033 40.800 40.800 0.055 0.000 0.961 329 D HN 0.071 nan 8.370 nan 0.000 0.460 330 I N 0.736 121.321 120.570 0.024 0.000 2.286 330 I HA -0.162 4.009 4.170 0.003 0.000 0.248 330 I C 2.506 178.654 176.117 0.052 0.000 1.115 330 I CA 0.728 62.035 61.300 0.012 0.000 1.392 330 I CB -1.104 36.866 38.000 -0.051 0.000 1.065 330 I HN 0.271 nan 8.210 nan 0.000 0.418 331 L N 0.773 122.044 121.223 0.080 0.000 2.056 331 L HA -0.213 4.129 4.340 0.003 0.000 0.207 331 L C 2.096 178.927 176.870 -0.065 0.000 1.078 331 L CA 1.652 56.538 54.840 0.077 0.000 0.749 331 L CB -0.370 41.762 42.059 0.122 0.000 0.901 331 L HN 0.270 nan 8.230 nan 0.000 0.433 332 N N -0.605 118.083 118.700 -0.020 0.000 2.289 332 N HA -0.196 4.546 4.740 0.003 0.000 0.184 332 N C 1.571 177.051 175.510 -0.051 0.000 1.016 332 N CA 0.994 54.016 53.050 -0.047 0.000 0.872 332 N CB 0.056 38.549 38.487 0.009 0.000 0.973 332 N HN 0.349 nan 8.380 nan 0.000 0.433 333 K N -0.103 120.283 120.400 -0.023 0.000 2.155 333 K HA -0.007 4.315 4.320 0.003 0.000 0.203 333 K C 1.700 178.283 176.600 -0.028 0.000 1.052 333 K CA 1.018 57.297 56.287 -0.012 0.000 0.948 333 K CB 0.079 32.584 32.500 0.009 0.000 0.728 333 K HN 0.144 nan 8.250 nan 0.000 0.448 334 T N 0.721 115.236 114.554 -0.064 0.000 2.896 334 T HA -0.020 4.331 4.350 0.003 0.000 0.263 334 T C 1.699 176.312 174.700 -0.145 0.000 1.050 334 T CA 0.779 62.814 62.100 -0.108 0.000 1.140 334 T CB 0.008 68.755 68.868 -0.200 0.000 0.877 334 T HN 0.195 nan 8.240 nan 0.000 0.457 335 R N 1.169 121.529 120.500 -0.233 0.000 2.152 335 R HA 0.086 4.427 4.340 0.003 0.000 0.232 335 R C 2.658 178.928 176.300 -0.050 0.000 1.117 335 R CA 1.064 57.039 56.100 -0.209 0.000 0.981 335 R CB -0.351 29.766 30.300 -0.305 0.000 0.870 335 R HN 0.317 nan 8.270 nan 0.000 0.451 336 A N 1.371 124.165 122.820 -0.043 0.000 2.125 336 A HA -0.127 4.194 4.320 0.003 0.000 0.219 336 A C 1.360 178.945 177.584 0.003 0.000 1.156 336 A CA 1.104 53.134 52.037 -0.013 0.000 0.671 336 A CB -0.059 18.936 19.000 -0.007 0.000 0.794 336 A HN 0.185 nan 8.150 nan 0.000 0.459 337 K N -0.328 120.078 120.400 0.011 0.000 2.500 337 K HA 0.110 4.432 4.320 0.003 0.000 0.206 337 K C 1.319 177.921 176.600 0.003 0.000 1.034 337 K CA -0.042 56.259 56.287 0.024 0.000 1.179 337 K CB 0.256 32.782 32.500 0.044 0.000 0.884 337 K HN 0.473 nan 8.250 nan 0.000 0.493 338 K N 1.739 122.117 120.400 -0.037 0.000 2.034 338 K HA -0.248 4.074 4.320 0.003 0.000 0.214 338 K C 2.014 178.585 176.600 -0.047 0.000 1.051 338 K CA 1.767 57.955 56.287 -0.167 0.000 0.931 338 K CB -0.118 32.344 32.500 -0.063 0.000 0.715 338 K HN 0.216 nan 8.250 nan 0.000 0.446 339 A N 1.147 123.969 122.820 0.003 0.000 1.908 339 A HA -0.257 4.065 4.320 0.003 0.000 0.218 339 A C 2.030 179.642 177.584 0.046 0.000 1.181 339 A CA 2.042 54.095 52.037 0.026 0.000 0.627 339 A CB -0.655 18.356 19.000 0.018 0.000 0.818 339 A HN 0.659 nan 8.150 nan 0.000 0.445 340 E N -1.802 118.433 120.200 0.058 0.000 2.110 340 E HA -0.239 4.113 4.350 0.003 0.000 0.193 340 E C 1.785 178.468 176.600 0.138 0.000 0.988 340 E CA 1.290 57.738 56.400 0.080 0.000 0.804 340 E CB -0.268 29.481 29.700 0.081 0.000 0.745 340 E HN 0.790 nan 8.360 nan 0.000 0.458 341 W N 1.525 122.783 121.300 -0.071 0.000 2.379 341 W HA -0.149 4.513 4.660 0.003 0.000 0.307 341 W C 2.146 178.730 176.519 0.108 0.000 1.200 341 W CA 1.794 59.130 57.345 -0.016 0.000 1.297 341 W CB -0.102 29.150 29.460 -0.347 0.000 1.140 341 W HN 0.096 nan 8.180 nan 0.000 0.507 342 Q N -0.159 119.730 119.800 0.147 0.000 2.061 342 Q HA -0.237 4.104 4.340 0.003 0.000 0.204 342 Q C 1.803 177.763 176.000 -0.068 0.000 0.984 342 Q CA 1.851 57.658 55.803 0.007 0.000 0.846 342 Q CB -0.538 28.245 28.738 0.075 0.000 0.902 342 Q HN 0.263 nan 8.270 nan 0.000 0.421 343 D N 0.405 120.786 120.400 -0.032 0.000 2.117 343 D HA -0.136 4.506 4.640 0.003 0.000 0.197 343 D C 1.791 178.018 176.300 -0.122 0.000 0.987 343 D CA 1.357 55.319 54.000 -0.063 0.000 0.829 343 D CB -0.097 40.689 40.800 -0.023 0.000 0.961 343 D HN 0.268 nan 8.370 nan 0.000 0.460 344 A N 0.416 123.184 122.820 -0.087 0.000 1.930 344 A HA -0.151 4.171 4.320 0.003 0.000 0.217 344 A C 2.035 179.315 177.584 -0.506 0.000 1.175 344 A CA 0.776 52.745 52.037 -0.114 0.000 0.627 344 A CB -0.814 18.285 19.000 0.164 0.000 0.815 344 A HN 0.220 nan 8.150 nan 0.000 0.443 345 F N 0.846 120.235 119.950 -0.934 0.000 2.113 345 F HA -0.092 4.437 4.527 0.003 0.000 0.297 345 F C 2.099 177.443 175.800 -0.760 0.000 1.103 345 F CA 1.962 59.115 58.000 -1.411 0.000 1.248 345 F CB -0.227 38.002 39.000 -1.285 0.000 0.999 345 F HN 0.114 nan 8.300 nan 0.000 0.475 346 K N 0.141 120.217 120.400 -0.540 0.000 2.063 346 K HA -0.220 4.101 4.320 0.003 0.000 0.208 346 K C 2.258 178.572 176.600 -0.477 0.000 1.048 346 K CA 1.441 57.446 56.287 -0.471 0.000 0.928 346 K CB -0.332 32.031 32.500 -0.229 0.000 0.713 346 K HN 0.099 nan 8.250 nan 0.000 0.442 347 K N 1.420 121.590 120.400 -0.384 0.000 2.097 347 K HA -0.098 4.224 4.320 0.003 0.000 0.206 347 K C 1.955 178.349 176.600 -0.344 0.000 1.049 347 K CA 1.508 57.623 56.287 -0.287 0.000 0.933 347 K CB -0.149 32.236 32.500 -0.191 0.000 0.717 347 K HN 0.121 nan 8.250 nan 0.000 0.442 348 A N 1.745 124.255 122.820 -0.517 0.000 1.972 348 A HA -0.102 4.220 4.320 0.003 0.000 0.219 348 A C 1.926 179.208 177.584 -0.504 0.000 1.169 348 A CA 1.474 53.217 52.037 -0.490 0.000 0.635 348 A CB -0.541 18.038 19.000 -0.702 0.000 0.810 348 A HN 0.526 nan 8.150 nan 0.000 0.446 349 I N -5.234 114.866 120.570 -0.783 0.000 3.874 349 I HA 0.241 4.412 4.170 0.003 0.000 0.331 349 I C -0.867 174.865 176.117 -0.641 0.000 1.489 349 I CA -0.211 60.476 61.300 -1.022 0.000 1.187 349 I CB -0.134 37.123 38.000 -1.238 0.000 1.150 349 I HN -0.010 nan 8.210 nan 0.000 0.412 350 D N 1.876 122.079 120.400 -0.328 0.000 2.723 350 D HA -0.141 4.501 4.640 0.003 0.000 0.236 350 D C -0.199 176.000 176.300 -0.169 0.000 1.138 350 D CA 0.830 54.732 54.000 -0.163 0.000 0.676 350 D CB -1.045 39.747 40.800 -0.014 0.000 1.069 350 D HN 0.491 nan 8.370 nan 0.000 0.430 351 L N 0.000 121.091 121.223 -0.220 0.000 2.949 351 L HA 0.000 4.342 4.340 0.003 0.000 0.249 351 L CA 0.000 54.740 54.840 -0.167 0.000 0.813 351 L CB 0.000 41.942 42.059 -0.195 0.000 0.961 351 L HN 0.000 nan 8.230 nan 0.000 0.502