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 1nvk_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKIAIINMGN NVINFKTVPS SETIYLFKVI SEMGLNVDII SLKNGVYTKS DATA SEQUENCE FDEVDVNDYD RLIVVNSSIN FFGGKPNLAI LSAQKFMAKY KSKIYYLFTD DATA SEQUENCE IRLPFSQSWP NVKNRPWAYL YTEEELLIKS PIKVISQGIN LDIAKAAHKK DATA SEQUENCE VDNVIEFEYF PIEQYKIHMN DFQLSKPTKK TLDVIYGGSF RSGQRESKMV DATA SEQUENCE EFLFDTGLNI EFFGNAREKQ FKNPKYPWTK APVFTGKIPM NMVSEKNSQA DATA SEQUENCE IAALIIGDKN YNDNFITLRV WETMASDAVM LIDEEFDTKH RIINDARFYV DATA SEQUENCE NNRAELIDRV NELKHSDVLR KEMLSIQHDI LNKTRAKKAE WQDAFKKAID DATA SEQUENCE L VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.335 176.300 0.058 0.000 1.140 1 M CA 0.000 55.318 55.300 0.030 0.000 0.988 1 M CB 0.000 32.608 32.600 0.013 0.000 1.302 2 K N 5.430 125.884 120.400 0.091 0.000 2.358 2 K HA 0.792 5.083 4.320 -0.048 0.000 0.260 2 K C -1.044 175.733 176.600 0.295 0.000 0.956 2 K CA -0.504 55.881 56.287 0.164 0.000 0.834 2 K CB 1.917 34.462 32.500 0.075 0.000 1.102 2 K HN 0.680 nan 8.250 nan 0.000 0.431 3 I N 2.054 122.791 120.570 0.278 0.000 2.460 3 I HA 0.498 4.639 4.170 -0.048 0.000 0.298 3 I C -0.309 175.876 176.117 0.114 0.000 0.989 3 I CA -0.884 60.534 61.300 0.197 0.000 1.173 3 I CB 1.945 40.003 38.000 0.097 0.000 1.338 3 I HN 0.596 nan 8.210 nan 0.000 0.456 4 A N 7.032 129.767 122.820 -0.143 0.000 2.355 4 A HA 0.809 5.100 4.320 -0.048 0.000 0.317 4 A C -1.035 176.456 177.584 -0.155 0.000 1.094 4 A CA -0.503 51.274 52.037 -0.433 0.000 0.764 4 A CB 1.389 19.760 19.000 -1.047 0.000 1.230 4 A HN 0.737 nan 8.150 nan 0.000 0.448 5 I N 3.608 124.127 120.570 -0.086 0.000 2.545 5 I HA 0.751 4.892 4.170 -0.048 0.000 0.292 5 I C -0.991 175.113 176.117 -0.022 0.000 1.040 5 I CA -1.196 60.099 61.300 -0.008 0.000 1.068 5 I CB 1.423 39.450 38.000 0.045 0.000 1.251 5 I HN 0.768 nan 8.210 nan 0.000 0.424 6 I N 4.221 124.813 120.570 0.036 0.000 3.095 6 I HA 0.530 4.671 4.170 -0.048 0.000 0.310 6 I C -1.682 174.486 176.117 0.086 0.000 1.196 6 I CA -0.868 60.468 61.300 0.060 0.000 0.985 6 I CB 2.179 40.299 38.000 0.200 0.000 1.250 6 I HN 0.480 nan 8.210 nan 0.000 0.446 7 N N 3.917 122.670 118.700 0.088 0.000 2.421 7 N HA 0.297 5.008 4.740 -0.048 0.000 0.285 7 N C 0.066 175.673 175.510 0.161 0.000 1.027 7 N CA -0.521 52.587 53.050 0.097 0.000 0.918 7 N CB 2.135 40.658 38.487 0.059 0.000 1.152 7 N HN 0.973 nan 8.380 nan 0.000 0.485 8 M N 2.552 122.260 119.600 0.181 0.000 2.557 8 M HA 0.095 4.547 4.480 -0.048 0.000 0.259 8 M C 0.707 177.109 176.300 0.170 0.000 1.086 8 M CA 1.138 56.569 55.300 0.219 0.000 1.096 8 M CB 0.205 32.996 32.600 0.318 0.000 1.424 8 M HN 0.683 nan 8.290 nan 0.000 0.488 9 G N -0.244 108.639 108.800 0.139 0.000 4.750 9 G HA2 0.192 4.123 3.960 -0.048 0.000 0.266 9 G HA3 0.192 4.123 3.960 -0.048 0.000 0.266 9 G C -1.214 173.741 174.900 0.092 0.000 1.000 9 G CA -0.522 44.639 45.100 0.102 0.000 0.776 9 G HN 0.400 nan 8.290 nan 0.000 0.357 10 N N 0.419 119.175 118.700 0.094 0.000 2.287 10 N HA 0.338 5.050 4.740 -0.048 0.000 0.289 10 N C -1.069 174.472 175.510 0.052 0.000 1.066 10 N CA -0.811 52.281 53.050 0.070 0.000 0.841 10 N CB 1.493 40.016 38.487 0.060 0.000 1.599 10 N HN 0.036 nan 8.380 nan 0.000 0.476 11 N N 0.423 119.145 118.700 0.037 0.000 2.479 11 N HA 0.209 4.920 4.740 -0.048 0.000 0.257 11 N C -1.308 174.182 175.510 -0.034 0.000 1.232 11 N CA 0.040 53.093 53.050 0.005 0.000 0.920 11 N CB 0.627 39.117 38.487 0.005 0.000 1.105 11 N HN 0.241 nan 8.380 nan 0.000 0.444 12 V N 4.988 124.855 119.914 -0.079 0.000 2.409 12 V HA 0.401 4.492 4.120 -0.048 0.000 0.291 12 V C 0.730 176.754 176.094 -0.116 0.000 1.020 12 V CA -0.341 61.889 62.300 -0.117 0.000 0.848 12 V CB 0.970 32.698 31.823 -0.158 0.000 0.990 12 V HN 0.694 nan 8.190 nan 0.000 0.430 13 I N 2.943 123.453 120.570 -0.101 0.000 3.620 13 I HA 0.278 4.420 4.170 -0.048 0.000 0.255 13 I C 0.572 176.675 176.117 -0.023 0.000 1.124 13 I CA 0.102 61.367 61.300 -0.059 0.000 1.526 13 I CB 0.821 38.797 38.000 -0.040 0.000 1.681 13 I HN 0.759 nan 8.210 nan 0.000 0.420 14 N N -0.130 118.524 118.700 -0.077 0.000 3.621 14 N HA 0.256 4.967 4.740 -0.048 0.000 0.345 14 N C -0.446 174.882 175.510 -0.303 0.000 1.646 14 N CA -0.570 52.420 53.050 -0.099 0.000 0.731 14 N CB 0.093 38.648 38.487 0.112 0.000 2.435 14 N HN -0.103 nan 8.380 nan 0.000 0.613 15 F N -0.008 119.949 119.950 0.011 0.000 2.692 15 F HA 0.438 4.936 4.527 -0.048 0.000 0.303 15 F C 1.370 177.186 175.800 0.027 0.000 1.114 15 F CA -0.211 57.781 58.000 -0.012 0.000 1.361 15 F CB 0.045 39.022 39.000 -0.038 0.000 1.063 15 F HN 0.270 nan 8.300 nan 0.000 0.550 16 K N 0.016 120.497 120.400 0.136 0.000 2.432 16 K HA 0.018 4.310 4.320 -0.048 0.000 0.196 16 K C 0.764 177.416 176.600 0.087 0.000 1.038 16 K CA 0.824 57.175 56.287 0.107 0.000 0.986 16 K CB -0.080 32.466 32.500 0.076 0.000 0.782 16 K HN 0.250 nan 8.250 nan 0.000 0.485 17 T N -3.603 110.990 114.554 0.066 0.000 2.907 17 T HA 0.271 4.592 4.350 -0.048 0.000 0.292 17 T C 1.129 175.876 174.700 0.077 0.000 1.043 17 T CA -1.007 61.131 62.100 0.063 0.000 1.003 17 T CB 1.988 70.877 68.868 0.036 0.000 1.084 17 T HN -0.249 nan 8.240 nan 0.000 0.483 18 V N 2.105 122.079 119.914 0.101 0.000 2.270 18 V HA -0.002 4.089 4.120 -0.048 0.000 0.245 18 V C -0.693 175.468 176.094 0.111 0.000 1.043 18 V CA 1.311 63.689 62.300 0.130 0.000 1.014 18 V CB -1.559 30.345 31.823 0.136 0.000 0.645 18 V HN 0.710 nan 8.190 nan 0.000 0.447 19 P HA -0.148 nan 4.420 nan 0.000 0.216 19 P C 2.119 179.429 177.300 0.017 0.000 1.150 19 P CA 1.996 65.137 63.100 0.068 0.000 0.837 19 P CB -0.057 31.681 31.700 0.064 0.000 0.786 20 S N -1.261 114.423 115.700 -0.028 0.000 2.355 20 S HA -0.126 4.315 4.470 -0.048 0.000 0.222 20 S C 2.102 176.563 174.600 -0.231 0.000 1.031 20 S CA 1.788 59.912 58.200 -0.127 0.000 0.993 20 S CB -1.034 62.083 63.200 -0.140 0.000 0.859 20 S HN 0.018 nan 8.310 nan 0.000 0.453 21 S N 1.412 117.013 115.700 -0.165 0.000 2.359 21 S HA -0.139 4.302 4.470 -0.048 0.000 0.224 21 S C 1.782 176.417 174.600 0.058 0.000 1.035 21 S CA 1.641 59.741 58.200 -0.167 0.000 1.018 21 S CB -0.536 62.804 63.200 0.235 0.000 0.876 21 S HN 0.652 nan 8.310 nan 0.000 0.448 22 E N 0.474 120.784 120.200 0.184 0.000 2.077 22 E HA -0.120 4.201 4.350 -0.048 0.000 0.193 22 E C 2.181 178.795 176.600 0.023 0.000 0.989 22 E CA 1.577 58.110 56.400 0.222 0.000 0.800 22 E CB -0.365 29.463 29.700 0.214 0.000 0.746 22 E HN 0.443 nan 8.360 nan 0.000 0.452 23 T N 1.264 115.796 114.554 -0.038 0.000 2.821 23 T HA -0.095 4.226 4.350 -0.048 0.000 0.267 23 T C 1.981 176.612 174.700 -0.113 0.000 1.046 23 T CA 0.848 62.903 62.100 -0.076 0.000 1.139 23 T CB -0.132 68.683 68.868 -0.087 0.000 0.871 23 T HN 0.109 nan 8.240 nan 0.000 0.454 24 I N -0.391 120.032 120.570 -0.245 0.000 2.353 24 I HA -0.116 4.025 4.170 -0.048 0.000 0.248 24 I C 2.118 178.170 176.117 -0.108 0.000 1.119 24 I CA 1.214 62.315 61.300 -0.332 0.000 1.417 24 I CB -0.340 37.114 38.000 -0.909 0.000 1.078 24 I HN 0.169 nan 8.210 nan 0.000 0.421 25 Y N 0.845 121.090 120.300 -0.091 0.000 2.181 25 Y HA -0.198 4.322 4.550 -0.050 0.000 0.288 25 Y C 2.367 178.115 175.900 -0.252 0.000 1.146 25 Y CA 1.393 59.444 58.100 -0.082 0.000 1.164 25 Y CB -0.524 37.895 38.460 -0.070 0.000 0.982 25 Y HN 0.067 nan 8.280 nan 0.000 0.515 26 L N -1.738 119.368 121.223 -0.195 0.000 2.056 26 L HA -0.220 4.092 4.340 -0.048 0.000 0.207 26 L C 2.332 179.157 176.870 -0.076 0.000 1.078 26 L CA 1.317 56.017 54.840 -0.233 0.000 0.749 26 L CB -0.705 41.229 42.059 -0.208 0.000 0.901 26 L HN 0.222 nan 8.230 nan 0.000 0.433 27 F N 1.035 120.904 119.950 -0.135 0.000 2.126 27 F HA -0.246 4.250 4.527 -0.051 0.000 0.299 27 F C 2.376 178.144 175.800 -0.053 0.000 1.096 27 F CA 1.674 59.620 58.000 -0.090 0.000 1.255 27 F CB -0.223 38.711 39.000 -0.110 0.000 0.997 27 F HN -0.145 nan 8.300 nan 0.000 0.479 28 K N -0.041 120.182 120.400 -0.294 0.000 2.057 28 K HA -0.117 4.174 4.320 -0.048 0.000 0.206 28 K C 2.192 178.675 176.600 -0.196 0.000 1.050 28 K CA 1.390 57.475 56.287 -0.336 0.000 0.935 28 K CB -0.726 31.744 32.500 -0.049 0.000 0.715 28 K HN 0.277 nan 8.250 nan 0.000 0.439 29 V N 1.662 121.526 119.914 -0.083 0.000 2.515 29 V HA -0.190 3.901 4.120 -0.048 0.000 0.250 29 V C 1.867 177.912 176.094 -0.081 0.000 1.058 29 V CA 1.447 63.739 62.300 -0.013 0.000 1.064 29 V CB -0.187 31.696 31.823 0.100 0.000 0.675 29 V HN 0.267 nan 8.190 nan 0.000 0.461 30 I N -0.617 119.850 120.570 -0.170 0.000 2.353 30 I HA -0.154 3.987 4.170 -0.048 0.000 0.248 30 I C 2.503 178.542 176.117 -0.129 0.000 1.119 30 I CA 1.532 62.738 61.300 -0.158 0.000 1.417 30 I CB -0.362 37.571 38.000 -0.111 0.000 1.078 30 I HN 0.250 nan 8.210 nan 0.000 0.421 31 S N 0.292 115.850 115.700 -0.237 0.000 2.383 31 S HA -0.176 4.265 4.470 -0.048 0.000 0.227 31 S C 1.778 176.301 174.600 -0.129 0.000 1.026 31 S CA 1.133 59.195 58.200 -0.230 0.000 0.981 31 S CB -0.255 62.678 63.200 -0.445 0.000 0.818 31 S HN 0.444 nan 8.310 nan 0.000 0.472 32 E N 1.130 121.264 120.200 -0.110 0.000 2.338 32 E HA -0.054 4.267 4.350 -0.048 0.000 0.197 32 E C 1.480 178.069 176.600 -0.018 0.000 1.007 32 E CA 0.717 57.089 56.400 -0.047 0.000 0.849 32 E CB -0.194 29.494 29.700 -0.019 0.000 0.774 32 E HN 0.687 nan 8.360 nan 0.000 0.506 33 M N -2.680 116.910 119.600 -0.018 0.000 2.551 33 M HA 0.390 4.841 4.480 -0.048 0.000 0.252 33 M C 0.903 177.200 176.300 -0.005 0.000 1.219 33 M CA 0.493 55.794 55.300 0.002 0.000 0.978 33 M CB 0.567 33.178 32.600 0.017 0.000 1.533 33 M HN 0.012 nan 8.290 nan 0.000 0.474 34 G N 1.576 110.367 108.800 -0.015 0.000 2.143 34 G HA2 -0.199 3.733 3.960 -0.048 0.000 0.249 34 G HA3 -0.199 3.733 3.960 -0.048 0.000 0.249 34 G C -0.246 174.650 174.900 -0.007 0.000 0.981 34 G CA -0.036 45.058 45.100 -0.011 0.000 0.665 34 G HN 0.521 nan 8.290 nan 0.000 0.528 35 L N 0.289 121.506 121.223 -0.009 0.000 2.343 35 L HA 0.467 4.778 4.340 -0.048 0.000 0.275 35 L C 0.450 177.329 176.870 0.016 0.000 1.056 35 L CA -1.131 53.713 54.840 0.007 0.000 0.804 35 L CB 1.237 43.308 42.059 0.020 0.000 1.203 35 L HN 0.121 nan 8.230 nan 0.000 0.440 36 N N 2.336 121.063 118.700 0.045 0.000 2.437 36 N HA 0.278 4.990 4.740 -0.048 0.000 0.243 36 N C -1.405 174.183 175.510 0.130 0.000 1.041 36 N CA 0.034 53.132 53.050 0.080 0.000 0.940 36 N CB 1.315 39.850 38.487 0.081 0.000 1.133 36 N HN 0.371 nan 8.380 nan 0.000 0.506 37 V N 3.050 123.061 119.914 0.162 0.000 2.925 37 V HA 0.527 4.619 4.120 -0.048 0.000 0.311 37 V C -1.483 174.828 176.094 0.361 0.000 1.104 37 V CA -0.744 61.694 62.300 0.231 0.000 0.954 37 V CB 2.254 34.190 31.823 0.188 0.000 1.022 37 V HN 0.535 nan 8.190 nan 0.000 0.427 38 D N 4.678 125.227 120.400 0.249 0.000 2.481 38 D HA 0.546 5.157 4.640 -0.048 0.000 0.244 38 D C -0.560 175.707 176.300 -0.055 0.000 1.057 38 D CA -0.017 54.061 54.000 0.129 0.000 0.848 38 D CB 2.480 43.373 40.800 0.154 0.000 1.388 38 D HN 0.524 nan 8.370 nan 0.000 0.475 39 I N 2.191 122.616 120.570 -0.241 0.000 2.331 39 I HA 0.257 4.399 4.170 -0.048 0.000 0.292 39 I C -0.224 175.715 176.117 -0.297 0.000 0.998 39 I CA -0.672 60.458 61.300 -0.284 0.000 1.267 39 I CB 1.049 38.793 38.000 -0.427 0.000 1.386 39 I HN 0.065 nan 8.210 nan 0.000 0.476 40 I N 5.295 125.668 120.570 -0.328 0.000 2.378 40 I HA 0.430 4.571 4.170 -0.048 0.000 0.291 40 I C 0.178 175.792 176.117 -0.839 0.000 0.992 40 I CA 0.037 61.017 61.300 -0.532 0.000 1.154 40 I CB 1.133 38.811 38.000 -0.537 0.000 1.315 40 I HN 0.534 nan 8.210 nan 0.000 0.448 41 S N 4.206 119.303 115.700 -1.005 0.000 2.911 41 S HA 0.617 5.059 4.470 -0.048 0.000 0.319 41 S C 1.117 175.058 174.600 -1.098 0.000 1.154 41 S CA -0.584 57.009 58.200 -1.012 0.000 0.857 41 S CB 1.056 63.991 63.200 -0.442 0.000 1.279 41 S HN 0.537 nan 8.310 nan 0.000 0.593 42 L N 0.624 121.579 121.223 -0.448 0.000 2.017 42 L HA 0.066 4.377 4.340 -0.048 0.000 0.208 42 L C 0.631 177.415 176.870 -0.144 0.000 1.073 42 L CA 1.360 56.120 54.840 -0.134 0.000 0.745 42 L CB -0.307 41.759 42.059 0.012 0.000 0.894 42 L HN 0.431 nan 8.230 nan 0.000 0.432 43 K N -1.075 119.224 120.400 -0.168 0.000 2.433 43 K HA 0.318 4.610 4.320 -0.048 0.000 0.252 43 K C -0.780 175.731 176.600 -0.149 0.000 1.015 43 K CA -1.042 55.172 56.287 -0.123 0.000 0.860 43 K CB 1.203 33.659 32.500 -0.072 0.000 1.359 43 K HN -0.150 nan 8.250 nan 0.000 0.452 44 N N 0.311 118.945 118.700 -0.110 0.000 2.508 44 N HA 0.311 5.022 4.740 -0.048 0.000 0.264 44 N C -0.178 175.268 175.510 -0.107 0.000 1.216 44 N CA 0.359 53.344 53.050 -0.109 0.000 0.943 44 N CB 1.370 39.812 38.487 -0.075 0.000 1.113 44 N HN 0.771 nan 8.380 nan 0.000 0.447 45 G N -0.981 107.746 108.800 -0.122 0.000 2.619 45 G HA2 0.266 4.197 3.960 -0.048 0.000 0.305 45 G HA3 0.266 4.197 3.960 -0.048 0.000 0.305 45 G C 0.659 175.459 174.900 -0.168 0.000 1.330 45 G CA -0.532 44.492 45.100 -0.126 0.000 0.789 45 G HN 0.240 nan 8.290 nan 0.000 0.487 46 V N -0.450 119.325 119.914 -0.232 0.000 2.287 46 V HA -0.150 3.941 4.120 -0.048 0.000 0.248 46 V C 1.951 177.762 176.094 -0.471 0.000 1.053 46 V CA 1.941 64.001 62.300 -0.399 0.000 1.027 46 V CB -0.699 30.754 31.823 -0.617 0.000 0.646 46 V HN 0.596 nan 8.190 nan 0.000 0.447 47 Y N -0.112 120.077 120.300 -0.186 0.000 2.467 47 Y HA 0.272 4.794 4.550 -0.047 0.000 0.250 47 Y C 1.130 176.775 175.900 -0.424 0.000 1.155 47 Y CA 0.092 57.993 58.100 -0.331 0.000 1.249 47 Y CB 0.006 38.234 38.460 -0.386 0.000 1.146 47 Y HN 0.385 nan 8.280 nan 0.000 0.524 48 T N -2.262 112.181 114.554 -0.184 0.000 2.916 48 T HA 0.655 4.977 4.350 -0.048 0.000 0.292 48 T C -0.756 173.829 174.700 -0.191 0.000 1.064 48 T CA -1.059 60.904 62.100 -0.229 0.000 1.011 48 T CB 2.862 71.583 68.868 -0.246 0.000 1.152 48 T HN -0.099 nan 8.240 nan 0.000 0.510 49 K N 0.639 120.912 120.400 -0.213 0.000 2.267 49 K HA 0.629 4.920 4.320 -0.048 0.000 0.246 49 K C -0.400 176.044 176.600 -0.260 0.000 0.954 49 K CA -0.859 55.332 56.287 -0.161 0.000 0.824 49 K CB 2.139 34.594 32.500 -0.075 0.000 1.167 49 K HN 0.661 nan 8.250 nan 0.000 0.431 50 S N 1.020 116.604 115.700 -0.193 0.000 2.565 50 S HA 0.158 4.600 4.470 -0.048 0.000 0.274 50 S C 0.906 175.384 174.600 -0.204 0.000 1.309 50 S CA -0.470 57.589 58.200 -0.235 0.000 1.043 50 S CB 0.206 63.347 63.200 -0.099 0.000 0.939 50 S HN 0.473 nan 8.310 nan 0.000 0.504 51 F N 2.168 121.995 119.950 -0.206 0.000 2.126 51 F HA -0.080 4.416 4.527 -0.052 0.000 0.299 51 F C 2.063 177.849 175.800 -0.023 0.000 1.096 51 F CA 1.298 59.117 58.000 -0.301 0.000 1.255 51 F CB -0.453 38.372 39.000 -0.292 0.000 0.997 51 F HN 0.537 nan 8.300 nan 0.000 0.479 52 D N -0.314 120.203 120.400 0.196 0.000 2.371 52 D HA -0.080 4.531 4.640 -0.048 0.000 0.221 52 D C 1.199 177.573 176.300 0.124 0.000 0.986 52 D CA 0.736 54.830 54.000 0.157 0.000 0.899 52 D CB -0.298 40.569 40.800 0.112 0.000 0.902 52 D HN 0.461 nan 8.370 nan 0.000 0.530 53 E N -0.101 120.163 120.200 0.107 0.000 2.603 53 E HA 0.133 4.454 4.350 -0.048 0.000 0.211 53 E C 0.007 176.683 176.600 0.126 0.000 0.995 53 E CA -0.148 56.307 56.400 0.090 0.000 0.990 53 E CB 1.348 31.075 29.700 0.044 0.000 1.036 53 E HN 0.062 nan 8.360 nan 0.000 0.475 54 V N -2.595 117.442 119.914 0.205 0.000 3.078 54 V HA 0.494 4.585 4.120 -0.048 0.000 0.311 54 V C -1.171 175.134 176.094 0.351 0.000 1.138 54 V CA -1.214 61.250 62.300 0.274 0.000 1.007 54 V CB 2.405 34.456 31.823 0.381 0.000 1.045 54 V HN -0.153 nan 8.190 nan 0.000 0.432 55 D N 1.552 122.122 120.400 0.284 0.000 2.392 55 D HA 0.299 4.910 4.640 -0.048 0.000 0.228 55 D C 0.780 177.249 176.300 0.282 0.000 1.074 55 D CA -0.035 54.102 54.000 0.229 0.000 0.838 55 D CB 2.011 42.880 40.800 0.115 0.000 1.067 55 D HN 0.535 nan 8.370 nan 0.000 0.511 56 V N 4.978 125.000 119.914 0.180 0.000 2.453 56 V HA -0.213 3.878 4.120 -0.048 0.000 0.252 56 V C 1.368 177.641 176.094 0.298 0.000 1.068 56 V CA 1.631 63.941 62.300 0.016 0.000 1.070 56 V CB -0.308 31.032 31.823 -0.805 0.000 0.664 56 V HN 0.544 nan 8.190 nan 0.000 0.461 57 N N 0.183 119.007 118.700 0.207 0.000 2.449 57 N HA -0.035 4.676 4.740 -0.048 0.000 0.191 57 N C 0.733 176.316 175.510 0.121 0.000 1.161 57 N CA 0.676 53.838 53.050 0.187 0.000 0.863 57 N CB 0.005 38.515 38.487 0.039 0.000 0.980 57 N HN 0.554 nan 8.380 nan 0.000 0.458 58 D N -0.488 119.954 120.400 0.069 0.000 2.349 58 D HA 0.008 4.619 4.640 -0.048 0.000 0.215 58 D C -0.213 175.945 176.300 -0.237 0.000 1.016 58 D CA 0.399 54.326 54.000 -0.121 0.000 0.870 58 D CB 0.178 40.836 40.800 -0.237 0.000 0.917 58 D HN 0.216 nan 8.370 nan 0.000 0.524 59 Y N 0.650 121.041 120.300 0.152 0.000 2.361 59 Y HA 0.197 4.715 4.550 -0.055 0.000 0.332 59 Y C 1.430 177.453 175.900 0.204 0.000 1.101 59 Y CA -0.752 57.437 58.100 0.149 0.000 1.137 59 Y CB 1.327 39.856 38.460 0.116 0.000 1.207 59 Y HN -0.227 nan 8.280 nan 0.000 0.463 60 D N 1.497 122.067 120.400 0.283 0.000 2.289 60 D HA 0.016 4.628 4.640 -0.048 0.000 0.207 60 D C 0.189 176.657 176.300 0.280 0.000 0.966 60 D CA 1.011 55.144 54.000 0.222 0.000 0.868 60 D CB 0.515 41.387 40.800 0.120 0.000 0.943 60 D HN 0.365 nan 8.370 nan 0.000 0.514 61 R N 0.592 121.252 120.500 0.266 0.000 2.604 61 R HA 0.409 4.721 4.340 -0.048 0.000 0.281 61 R C -1.305 175.048 176.300 0.089 0.000 1.020 61 R CA -0.835 55.398 56.100 0.221 0.000 0.899 61 R CB 2.180 32.492 30.300 0.020 0.000 1.205 61 R HN -0.038 nan 8.270 nan 0.000 0.450 62 L N 4.125 125.357 121.223 0.015 0.000 2.319 62 L HA 0.570 4.882 4.340 -0.048 0.000 0.281 62 L C -0.925 175.972 176.870 0.045 0.000 1.005 62 L CA -0.311 54.407 54.840 -0.204 0.000 0.828 62 L CB 1.077 42.675 42.059 -0.768 0.000 1.227 62 L HN 0.568 nan 8.230 nan 0.000 0.415 63 I N 5.565 126.162 120.570 0.046 0.000 2.377 63 I HA 0.498 4.639 4.170 -0.048 0.000 0.293 63 I C -0.768 175.405 176.117 0.093 0.000 0.987 63 I CA -0.907 60.460 61.300 0.110 0.000 1.185 63 I CB 1.908 39.966 38.000 0.097 0.000 1.341 63 I HN 0.241 nan 8.210 nan 0.000 0.455 64 V N 6.858 126.840 119.914 0.114 0.000 2.444 64 V HA 0.289 4.380 4.120 -0.048 0.000 0.294 64 V C 0.033 176.119 176.094 -0.013 0.000 1.022 64 V CA -0.773 61.593 62.300 0.109 0.000 0.850 64 V CB 1.966 33.928 31.823 0.233 0.000 0.992 64 V HN 0.384 nan 8.190 nan 0.000 0.426 65 V N 5.896 125.813 119.914 0.005 0.000 2.555 65 V HA 0.149 4.240 4.120 -0.048 0.000 0.286 65 V C 0.832 176.872 176.094 -0.090 0.000 1.044 65 V CA -0.439 61.839 62.300 -0.037 0.000 1.026 65 V CB 0.861 32.702 31.823 0.030 0.000 0.981 65 V HN 1.086 nan 8.190 nan 0.000 0.480 66 N N 3.634 122.202 118.700 -0.220 0.000 2.416 66 N HA 0.296 5.007 4.740 -0.048 0.000 0.246 66 N C -0.231 175.374 175.510 0.158 0.000 1.260 66 N CA -0.114 52.883 53.050 -0.088 0.000 0.897 66 N CB 0.693 39.235 38.487 0.091 0.000 1.110 66 N HN 0.766 nan 8.380 nan 0.000 0.439 67 S N 0.036 115.896 115.700 0.267 0.000 2.611 67 S HA 0.279 4.720 4.470 -0.048 0.000 0.268 67 S C -0.844 173.870 174.600 0.190 0.000 1.156 67 S CA -1.112 57.208 58.200 0.200 0.000 0.817 67 S CB 1.235 64.530 63.200 0.158 0.000 1.122 67 S HN 0.684 nan 8.310 nan 0.000 0.466 68 S N -0.133 115.643 115.700 0.126 0.000 2.601 68 S HA 0.532 4.973 4.470 -0.048 0.000 0.271 68 S C 0.777 175.368 174.600 -0.015 0.000 1.305 68 S CA -0.411 57.831 58.200 0.069 0.000 1.022 68 S CB -0.141 63.106 63.200 0.078 0.000 0.940 68 S HN 1.143 nan 8.310 nan 0.000 0.525 69 I N 0.529 121.030 120.570 -0.115 0.000 3.947 69 I HA 0.460 4.602 4.170 -0.048 0.000 0.327 69 I C -0.210 175.572 176.117 -0.558 0.000 1.519 69 I CA -0.792 60.336 61.300 -0.286 0.000 1.122 69 I CB -0.030 37.847 38.000 -0.205 0.000 1.146 69 I HN 0.256 nan 8.210 nan 0.000 0.442 70 N N 2.101 120.567 118.700 -0.390 0.000 2.518 70 N HA 0.288 4.999 4.740 -0.048 0.000 0.266 70 N C -1.063 174.058 175.510 -0.648 0.000 1.196 70 N CA 0.490 53.251 53.050 -0.482 0.000 0.947 70 N CB 0.736 38.984 38.487 -0.398 0.000 1.098 70 N HN 0.119 nan 8.380 nan 0.000 0.450 71 F N 1.335 121.105 119.950 -0.300 0.000 2.492 71 F HA 0.512 5.011 4.527 -0.048 0.000 0.327 71 F C 0.365 175.929 175.800 -0.394 0.000 1.079 71 F CA -0.654 57.277 58.000 -0.115 0.000 0.967 71 F CB 0.875 39.960 39.000 0.142 0.000 1.169 71 F HN 0.305 nan 8.300 nan 0.000 0.472 72 F N -0.187 119.948 119.950 0.308 0.000 2.990 72 F HA 0.742 5.240 4.527 -0.049 0.000 0.357 72 F C 1.009 176.934 175.800 0.208 0.000 1.395 72 F CA -1.053 57.066 58.000 0.197 0.000 1.087 72 F CB -0.386 38.690 39.000 0.128 0.000 1.655 72 F HN 0.467 nan 8.300 nan 0.000 0.456 73 G N -0.903 108.125 108.800 0.381 0.000 2.599 73 G HA2 0.461 4.392 3.960 -0.048 0.000 0.264 73 G HA3 0.461 4.392 3.960 -0.048 0.000 0.264 73 G C 0.045 175.078 174.900 0.221 0.000 1.200 73 G CA 0.184 45.436 45.100 0.254 0.000 0.896 73 G HN 1.238 nan 8.290 nan 0.000 0.536 74 G N -0.410 108.495 108.800 0.174 0.000 2.660 74 G HA2 -0.032 3.899 3.960 -0.048 0.000 0.215 74 G HA3 -0.032 3.899 3.960 -0.048 0.000 0.215 74 G C 0.208 175.138 174.900 0.049 0.000 1.345 74 G CA 0.080 45.247 45.100 0.111 0.000 0.877 74 G HN 1.302 nan 8.290 nan 0.000 0.549 75 K N 0.177 120.558 120.400 -0.032 0.000 2.336 75 K HA 0.439 4.730 4.320 -0.048 0.000 0.262 75 K C -2.399 173.979 176.600 -0.371 0.000 0.992 75 K CA -0.424 55.755 56.287 -0.179 0.000 0.927 75 K CB -0.045 32.388 32.500 -0.110 0.000 0.956 75 K HN 0.307 nan 8.250 nan 0.000 0.495 76 P HA -0.041 nan 4.420 nan 0.000 0.264 76 P C -0.962 176.103 177.300 -0.391 0.000 1.193 76 P CA -0.121 62.317 63.100 -1.103 0.000 0.763 76 P CB 0.343 31.308 31.700 -1.226 0.000 0.810 77 N N 3.389 122.020 118.700 -0.115 0.000 2.415 77 N HA 0.041 4.753 4.740 -0.048 0.000 0.250 77 N C 0.908 176.482 175.510 0.107 0.000 1.127 77 N CA 0.186 53.304 53.050 0.114 0.000 0.945 77 N CB -0.078 38.590 38.487 0.302 0.000 1.196 77 N HN 0.345 nan 8.380 nan 0.000 0.499 78 L N 2.327 123.581 121.223 0.051 0.000 2.275 78 L HA -0.110 4.202 4.340 -0.048 0.000 0.215 78 L C 2.175 179.120 176.870 0.125 0.000 1.119 78 L CA 0.867 55.757 54.840 0.083 0.000 0.790 78 L CB -0.364 41.742 42.059 0.078 0.000 0.919 78 L HN 0.525 nan 8.230 nan 0.000 0.443 79 A N 0.499 123.396 122.820 0.128 0.000 1.933 79 A HA -0.165 4.126 4.320 -0.048 0.000 0.218 79 A C 2.196 179.866 177.584 0.143 0.000 1.175 79 A CA 1.526 53.652 52.037 0.148 0.000 0.628 79 A CB -0.412 18.655 19.000 0.113 0.000 0.814 79 A HN 0.368 nan 8.150 nan 0.000 0.444 80 I N -0.935 119.715 120.570 0.133 0.000 2.270 80 I HA -0.135 4.007 4.170 -0.048 0.000 0.239 80 I C 2.327 178.523 176.117 0.131 0.000 1.080 80 I CA 0.724 62.095 61.300 0.118 0.000 1.383 80 I CB -0.356 37.678 38.000 0.057 0.000 1.097 80 I HN 0.237 nan 8.210 nan 0.000 0.420 81 L N 0.098 121.414 121.223 0.154 0.000 2.012 81 L HA -0.209 4.102 4.340 -0.048 0.000 0.210 81 L C 2.643 179.535 176.870 0.036 0.000 1.073 81 L CA 1.394 56.266 54.840 0.054 0.000 0.748 81 L CB -0.644 41.347 42.059 -0.113 0.000 0.891 81 L HN 0.161 nan 8.230 nan 0.000 0.431 82 S N -0.343 115.363 115.700 0.009 0.000 2.402 82 S HA -0.103 4.339 4.470 -0.048 0.000 0.229 82 S C 2.172 176.437 174.600 -0.557 0.000 1.021 82 S CA 1.021 59.122 58.200 -0.164 0.000 0.974 82 S CB -0.247 62.916 63.200 -0.062 0.000 0.800 82 S HN 0.485 nan 8.310 nan 0.000 0.484 83 A N 1.508 124.095 122.820 -0.389 0.000 1.898 83 A HA -0.113 4.178 4.320 -0.048 0.000 0.216 83 A C 2.124 179.671 177.584 -0.061 0.000 1.181 83 A CA 1.050 52.888 52.037 -0.333 0.000 0.620 83 A CB -0.482 18.549 19.000 0.051 0.000 0.819 83 A HN 0.464 nan 8.150 nan 0.000 0.442 84 Q N -0.373 119.445 119.800 0.031 0.000 2.172 84 Q HA -0.123 4.189 4.340 -0.048 0.000 0.200 84 Q C 1.941 177.996 176.000 0.092 0.000 0.964 84 Q CA 1.312 57.181 55.803 0.110 0.000 0.855 84 Q CB -0.165 28.657 28.738 0.140 0.000 0.918 84 Q HN 0.655 nan 8.270 nan 0.000 0.444 85 K N 0.019 120.454 120.400 0.059 0.000 2.097 85 K HA -0.134 4.157 4.320 -0.048 0.000 0.206 85 K C 1.843 178.497 176.600 0.091 0.000 1.049 85 K CA 0.988 57.324 56.287 0.083 0.000 0.933 85 K CB -0.161 32.400 32.500 0.102 0.000 0.717 85 K HN 0.058 nan 8.250 nan 0.000 0.442 86 F N 1.595 121.453 119.950 -0.153 0.000 2.102 86 F HA -0.142 4.356 4.527 -0.049 0.000 0.298 86 F C 2.076 177.877 175.800 0.001 0.000 1.105 86 F CA 1.493 59.425 58.000 -0.114 0.000 1.239 86 F CB -0.125 38.683 39.000 -0.319 0.000 0.991 86 F HN -0.085 nan 8.300 nan 0.000 0.474 87 M N -0.330 119.324 119.600 0.090 0.000 2.159 87 M HA -0.160 4.291 4.480 -0.048 0.000 0.263 87 M C 2.355 178.682 176.300 0.046 0.000 1.063 87 M CA 1.624 56.950 55.300 0.044 0.000 1.110 87 M CB -0.675 31.997 32.600 0.120 0.000 1.374 87 M HN 0.235 nan 8.290 nan 0.000 0.411 88 A N 0.416 123.269 122.820 0.056 0.000 2.019 88 A HA -0.149 4.142 4.320 -0.048 0.000 0.219 88 A C 2.026 179.619 177.584 0.016 0.000 1.164 88 A CA 1.491 53.554 52.037 0.043 0.000 0.644 88 A CB -0.460 18.568 19.000 0.045 0.000 0.805 88 A HN 0.464 nan 8.150 nan 0.000 0.449 89 K N -2.004 118.395 120.400 -0.002 0.000 2.365 89 K HA 0.036 4.328 4.320 -0.048 0.000 0.197 89 K C -0.030 176.567 176.600 -0.005 0.000 1.042 89 K CA -0.112 56.165 56.287 -0.017 0.000 0.987 89 K CB -0.010 32.472 32.500 -0.030 0.000 0.779 89 K HN 0.493 nan 8.250 nan 0.000 0.484 90 Y N 2.378 122.583 120.300 -0.159 0.000 2.511 90 Y HA -0.057 4.452 4.550 -0.068 0.000 0.332 90 Y C 0.596 176.441 175.900 -0.092 0.000 1.177 90 Y CA 0.191 58.206 58.100 -0.141 0.000 1.422 90 Y CB 0.639 39.008 38.460 -0.153 0.000 1.271 90 Y HN -0.176 nan 8.280 nan 0.000 0.550 91 K N 2.840 122.908 120.400 -0.555 0.000 2.397 91 K HA 0.173 4.464 4.320 -0.048 0.000 0.202 91 K C 0.166 176.459 176.600 -0.510 0.000 1.022 91 K CA 0.004 56.042 56.287 -0.415 0.000 1.141 91 K CB 0.565 32.899 32.500 -0.275 0.000 0.857 91 K HN 0.454 nan 8.250 nan 0.000 0.514 92 S N 0.426 115.595 115.700 -0.885 0.000 2.841 92 S HA 0.314 4.755 4.470 -0.048 0.000 0.318 92 S C -1.120 173.382 174.600 -0.164 0.000 1.127 92 S CA -0.800 57.106 58.200 -0.491 0.000 0.883 92 S CB 1.083 64.009 63.200 -0.456 0.000 1.271 92 S HN 0.089 nan 8.310 nan 0.000 0.567 93 K N 1.195 121.557 120.400 -0.064 0.000 2.350 93 K HA 0.355 4.646 4.320 -0.048 0.000 0.279 93 K C -0.921 175.586 176.600 -0.154 0.000 1.027 93 K CA 0.083 56.269 56.287 -0.169 0.000 0.969 93 K CB 0.154 32.461 32.500 -0.321 0.000 0.954 93 K HN 0.462 nan 8.250 nan 0.000 0.474 94 I N 4.686 125.082 120.570 -0.289 0.000 2.377 94 I HA 0.173 4.314 4.170 -0.048 0.000 0.293 94 I C -0.902 174.947 176.117 -0.447 0.000 0.987 94 I CA -0.966 60.191 61.300 -0.239 0.000 1.185 94 I CB 1.054 38.957 38.000 -0.162 0.000 1.341 94 I HN 0.550 nan 8.210 nan 0.000 0.455 95 Y N 5.534 125.809 120.300 -0.042 0.000 2.385 95 Y HA 0.277 4.727 4.550 -0.165 0.000 0.341 95 Y C -0.466 175.464 175.900 0.051 0.000 0.965 95 Y CA -0.541 57.538 58.100 -0.035 0.000 1.180 95 Y CB 0.693 39.109 38.460 -0.075 0.000 1.139 95 Y HN 0.381 nan 8.280 nan 0.000 0.502 96 Y N 4.621 124.929 120.300 0.014 0.000 2.385 96 Y HA 0.433 4.949 4.550 -0.057 0.000 0.341 96 Y C -0.632 175.382 175.900 0.191 0.000 0.965 96 Y CA -1.102 57.045 58.100 0.080 0.000 1.180 96 Y CB 0.526 38.987 38.460 0.001 0.000 1.139 96 Y HN 0.518 nan 8.280 nan 0.000 0.502 97 L N 7.612 128.796 121.223 -0.066 0.000 2.342 97 L HA 0.123 4.435 4.340 -0.048 0.000 0.285 97 L C -0.659 176.269 176.870 0.096 0.000 1.095 97 L CA -0.161 54.732 54.840 0.087 0.000 0.843 97 L CB -0.078 42.048 42.059 0.112 0.000 1.201 97 L HN 0.580 nan 8.230 nan 0.000 0.445 98 F N 3.524 123.558 119.950 0.139 0.000 2.329 98 F HA 0.211 4.707 4.527 -0.052 0.000 0.362 98 F C 1.263 177.251 175.800 0.314 0.000 1.113 98 F CA -0.953 57.221 58.000 0.290 0.000 1.212 98 F CB 0.630 39.920 39.000 0.483 0.000 1.509 98 F HN 0.483 nan 8.300 nan 0.000 0.546 99 T N -0.713 113.947 114.554 0.178 0.000 3.022 99 T HA 0.142 4.463 4.350 -0.048 0.000 0.250 99 T C 0.076 174.885 174.700 0.182 0.000 1.060 99 T CA -0.001 62.198 62.100 0.166 0.000 1.013 99 T CB 0.011 69.001 68.868 0.205 0.000 0.982 99 T HN 0.358 nan 8.240 nan 0.000 0.508 100 D N 0.337 120.771 120.400 0.057 0.000 2.620 100 D HA 0.296 4.908 4.640 -0.048 0.000 0.252 100 D C 0.671 176.925 176.300 -0.077 0.000 1.207 100 D CA -0.797 53.263 54.000 0.098 0.000 0.884 100 D CB 1.772 42.672 40.800 0.167 0.000 1.262 100 D HN -0.024 nan 8.370 nan 0.000 0.552 101 I N 4.134 124.673 120.570 -0.053 0.000 2.399 101 I HA -0.180 3.961 4.170 -0.048 0.000 0.254 101 I C 1.858 178.102 176.117 0.211 0.000 1.146 101 I CA 1.464 62.767 61.300 0.005 0.000 1.412 101 I CB 0.076 38.092 38.000 0.027 0.000 1.076 101 I HN 0.374 nan 8.210 nan 0.000 0.432 102 R N -0.323 120.259 120.500 0.136 0.000 2.313 102 R HA 0.177 4.488 4.340 -0.048 0.000 0.199 102 R C 0.309 176.737 176.300 0.213 0.000 0.958 102 R CA 0.312 56.496 56.100 0.140 0.000 1.047 102 R CB -0.076 30.259 30.300 0.059 0.000 0.955 102 R HN 0.318 nan 8.270 nan 0.000 0.481 103 L N 2.392 123.829 121.223 0.357 0.000 3.030 103 L HA 0.331 4.642 4.340 -0.048 0.000 0.252 103 L C -2.240 175.012 176.870 0.636 0.000 1.316 103 L CA -1.752 53.332 54.840 0.406 0.000 0.975 103 L CB 0.552 42.827 42.059 0.360 0.000 1.357 103 L HN -0.166 nan 8.230 nan 0.000 0.534 104 P HA -0.020 nan 4.420 nan 0.000 0.274 104 P C -0.295 176.964 177.300 -0.068 0.000 1.237 104 P CA -0.367 62.703 63.100 -0.049 0.000 0.793 104 P CB 0.900 32.186 31.700 -0.689 0.000 0.977 105 F N 1.655 121.376 119.950 -0.383 0.000 2.572 105 F HA 0.299 4.806 4.527 -0.034 0.000 0.370 105 F C 0.268 175.935 175.800 -0.221 0.000 1.103 105 F CA 0.986 58.637 58.000 -0.582 0.000 1.286 105 F CB 0.300 38.743 39.000 -0.928 0.000 1.105 105 F HN 0.290 nan 8.300 nan 0.000 0.583 106 S N 4.441 119.358 115.700 -1.305 0.000 2.550 106 S HA 0.355 4.797 4.470 -0.048 0.000 0.270 106 S C -1.457 172.593 174.600 -0.916 0.000 1.145 106 S CA -0.965 56.690 58.200 -0.909 0.000 0.852 106 S CB 1.285 64.245 63.200 -0.400 0.000 1.119 106 S HN 0.674 nan 8.310 nan 0.000 0.465 107 Q N 1.898 121.397 119.800 -0.502 0.000 2.288 107 Q HA 0.233 4.544 4.340 -0.048 0.000 0.254 107 Q C 1.136 177.100 176.000 -0.060 0.000 0.932 107 Q CA 0.019 55.708 55.803 -0.191 0.000 0.902 107 Q CB 1.521 30.255 28.738 -0.007 0.000 1.203 107 Q HN 0.845 nan 8.270 nan 0.000 0.415 108 S N 1.730 117.462 115.700 0.054 0.000 2.478 108 S HA -0.073 4.369 4.470 -0.048 0.000 0.222 108 S C 1.363 176.084 174.600 0.201 0.000 1.008 108 S CA -0.283 58.006 58.200 0.148 0.000 0.928 108 S CB -0.260 63.083 63.200 0.238 0.000 0.781 108 S HN 0.796 nan 8.310 nan 0.000 0.518 109 W N 3.226 124.538 121.300 0.019 0.000 2.304 109 W HA -0.120 4.511 4.660 -0.049 0.000 0.315 109 W C -1.653 174.853 176.519 -0.023 0.000 1.233 109 W CA 1.771 59.116 57.345 -0.001 0.000 1.261 109 W CB -1.373 28.092 29.460 0.009 0.000 1.150 109 W HN 0.312 nan 8.180 nan 0.000 0.494 110 P HA -0.182 nan 4.420 nan 0.000 0.216 110 P C 0.656 177.784 177.300 -0.287 0.000 1.150 110 P CA 2.362 65.306 63.100 -0.260 0.000 0.843 110 P CB -0.414 31.230 31.700 -0.093 0.000 0.787 111 N N -1.653 116.948 118.700 -0.165 0.000 2.412 111 N HA 0.007 4.719 4.740 -0.048 0.000 0.184 111 N C 1.097 176.471 175.510 -0.226 0.000 1.101 111 N CA -0.005 52.980 53.050 -0.108 0.000 0.881 111 N CB 0.144 38.677 38.487 0.077 0.000 0.969 111 N HN 0.019 nan 8.380 nan 0.000 0.459 112 V N 1.963 121.643 119.914 -0.390 0.000 2.581 112 V HA -0.129 3.963 4.120 -0.048 0.000 0.240 112 V C 2.126 177.731 176.094 -0.815 0.000 1.054 112 V CA 0.980 62.890 62.300 -0.650 0.000 1.076 112 V CB -0.227 31.371 31.823 -0.375 0.000 0.748 112 V HN 0.285 nan 8.190 nan 0.000 0.474 113 K N 0.936 120.678 120.400 -1.097 0.000 2.366 113 K HA -0.231 4.060 4.320 -0.048 0.000 0.202 113 K C 1.284 177.547 176.600 -0.562 0.000 1.045 113 K CA 2.134 57.790 56.287 -1.052 0.000 0.934 113 K CB -0.375 31.335 32.500 -1.318 0.000 0.746 113 K HN 0.447 nan 8.250 nan 0.000 0.470 114 N N 0.141 118.537 118.700 -0.506 0.000 2.322 114 N HA 0.040 4.751 4.740 -0.048 0.000 0.181 114 N C 0.052 175.336 175.510 -0.377 0.000 1.088 114 N CA 0.001 52.839 53.050 -0.353 0.000 0.885 114 N CB 0.225 38.546 38.487 -0.277 0.000 1.013 114 N HN 0.084 nan 8.380 nan 0.000 0.472 115 R N 1.802 121.952 120.500 -0.584 0.000 2.738 115 R HA 0.076 4.387 4.340 -0.048 0.000 0.268 115 R C -1.148 174.813 176.300 -0.565 0.000 1.062 115 R CA -1.012 54.641 56.100 -0.746 0.000 1.158 115 R CB -0.149 29.200 30.300 -1.585 0.000 1.046 115 R HN 0.083 nan 8.270 nan 0.000 0.493 116 P HA -0.105 nan 4.420 nan 0.000 0.221 116 P C 0.711 178.057 177.300 0.076 0.000 1.150 116 P CA 1.361 64.410 63.100 -0.085 0.000 0.800 116 P CB -0.001 31.722 31.700 0.039 0.000 0.787 117 W N -1.265 120.054 121.300 0.033 0.000 3.388 117 W HA 0.608 5.239 4.660 -0.049 0.000 0.324 117 W C 1.141 177.552 176.519 -0.181 0.000 1.250 117 W CA 0.019 57.313 57.345 -0.086 0.000 1.809 117 W CB -1.336 28.056 29.460 -0.113 0.000 1.083 117 W HN -0.115 nan 8.180 nan 0.000 0.685 118 A N 2.090 124.766 122.820 -0.239 0.000 1.978 118 A HA -0.297 3.994 4.320 -0.048 0.000 0.220 118 A C 1.798 179.449 177.584 0.112 0.000 1.170 118 A CA 1.941 53.880 52.037 -0.164 0.000 0.636 118 A CB -1.461 17.377 19.000 -0.271 0.000 0.810 118 A HN 0.549 nan 8.150 nan 0.000 0.448 119 Y N -0.978 119.400 120.300 0.129 0.000 2.483 119 Y HA 0.039 4.560 4.550 -0.047 0.000 0.291 119 Y C 1.450 177.438 175.900 0.146 0.000 1.143 119 Y CA 0.922 59.103 58.100 0.135 0.000 1.289 119 Y CB -0.766 37.744 38.460 0.084 0.000 0.983 119 Y HN 0.166 nan 8.280 nan 0.000 0.556 120 L N -1.017 119.954 121.223 -0.420 0.000 2.478 120 L HA 0.009 4.321 4.340 -0.048 0.000 0.223 120 L C -0.223 176.414 176.870 -0.388 0.000 1.140 120 L CA 0.424 55.025 54.840 -0.398 0.000 0.842 120 L CB -0.275 41.523 42.059 -0.435 0.000 0.953 120 L HN 0.214 nan 8.230 nan 0.000 0.452 121 Y N -1.267 119.098 120.300 0.109 0.000 2.662 121 Y HA 0.495 5.016 4.550 -0.048 0.000 0.335 121 Y C 0.460 176.466 175.900 0.177 0.000 1.066 121 Y CA -1.266 56.934 58.100 0.166 0.000 1.116 121 Y CB 1.673 40.296 38.460 0.271 0.000 1.308 121 Y HN -0.231 nan 8.280 nan 0.000 0.502 122 T N -3.610 111.034 114.554 0.151 0.000 2.906 122 T HA 0.297 4.618 4.350 -0.048 0.000 0.295 122 T C 0.461 174.666 174.700 -0.826 0.000 1.075 122 T CA -0.815 61.151 62.100 -0.225 0.000 1.005 122 T CB 2.003 70.791 68.868 -0.133 0.000 1.136 122 T HN 0.803 nan 8.240 nan 0.000 0.498 123 E N 0.411 119.759 120.200 -1.421 0.000 2.077 123 E HA -0.215 4.106 4.350 -0.048 0.000 0.193 123 E C 1.728 177.922 176.600 -0.678 0.000 0.989 123 E CA 1.428 56.827 56.400 -1.670 0.000 0.800 123 E CB -0.023 28.884 29.700 -1.321 0.000 0.746 123 E HN 0.849 nan 8.360 nan 0.000 0.452 124 E N 0.400 120.354 120.200 -0.409 0.000 2.160 124 E HA -0.260 4.061 4.350 -0.048 0.000 0.195 124 E C 1.957 178.471 176.600 -0.144 0.000 0.991 124 E CA 1.328 57.601 56.400 -0.211 0.000 0.810 124 E CB -0.004 29.611 29.700 -0.141 0.000 0.742 124 E HN 0.345 nan 8.360 nan 0.000 0.466 125 E N -0.178 119.938 120.200 -0.140 0.000 2.158 125 E HA -0.103 4.218 4.350 -0.048 0.000 0.191 125 E C 1.882 178.491 176.600 0.016 0.000 0.982 125 E CA 0.556 56.939 56.400 -0.027 0.000 0.823 125 E CB 0.180 29.901 29.700 0.035 0.000 0.766 125 E HN 0.323 nan 8.360 nan 0.000 0.468 126 L N 0.506 121.711 121.223 -0.030 0.000 2.556 126 L HA 0.179 4.491 4.340 -0.048 0.000 0.226 126 L C 0.477 177.378 176.870 0.053 0.000 1.089 126 L CA -0.456 54.420 54.840 0.059 0.000 0.864 126 L CB 0.428 42.587 42.059 0.166 0.000 1.067 126 L HN 0.155 nan 8.230 nan 0.000 0.477 127 L N 1.986 123.183 121.223 -0.042 0.000 2.530 127 L HA 0.140 4.451 4.340 -0.048 0.000 0.273 127 L C -0.064 176.833 176.870 0.045 0.000 1.141 127 L CA 0.499 55.341 54.840 0.003 0.000 0.905 127 L CB -0.031 41.981 42.059 -0.079 0.000 1.202 127 L HN -0.033 nan 8.230 nan 0.000 0.473 128 I N 6.507 127.147 120.570 0.117 0.000 2.322 128 I HA 0.136 4.277 4.170 -0.048 0.000 0.292 128 I C 0.921 177.083 176.117 0.075 0.000 1.060 128 I CA 0.032 61.401 61.300 0.115 0.000 1.309 128 I CB 0.386 38.514 38.000 0.214 0.000 1.415 128 I HN 0.660 nan 8.210 nan 0.000 0.492 129 K N 2.905 123.317 120.400 0.020 0.000 2.355 129 K HA 0.191 4.483 4.320 -0.048 0.000 0.198 129 K C 0.559 177.134 176.600 -0.041 0.000 1.039 129 K CA -0.058 56.226 56.287 -0.006 0.000 1.075 129 K CB 0.487 32.978 32.500 -0.016 0.000 0.870 129 K HN 0.476 nan 8.250 nan 0.000 0.540 130 S N 3.183 118.849 115.700 -0.056 0.000 2.579 130 S HA 0.108 4.550 4.470 -0.048 0.000 0.275 130 S C -2.245 172.275 174.600 -0.132 0.000 1.345 130 S CA -0.965 57.182 58.200 -0.089 0.000 1.031 130 S CB 0.439 63.603 63.200 -0.060 0.000 0.892 130 S HN 0.107 nan 8.310 nan 0.000 0.529 131 P HA 0.235 nan 4.420 nan 0.000 0.269 131 P C -0.938 176.202 177.300 -0.266 0.000 1.209 131 P CA 0.069 63.061 63.100 -0.181 0.000 0.776 131 P CB 0.363 31.967 31.700 -0.160 0.000 0.876 132 I N 1.946 122.321 120.570 -0.324 0.000 2.509 132 I HA 0.378 4.519 4.170 -0.048 0.000 0.293 132 I C 0.481 176.327 176.117 -0.451 0.000 1.020 132 I CA -0.884 60.158 61.300 -0.429 0.000 1.088 132 I CB 2.424 40.087 38.000 -0.562 0.000 1.267 132 I HN 0.222 nan 8.210 nan 0.000 0.430 133 K N 5.691 125.815 120.400 -0.460 0.000 2.307 133 K HA 0.568 4.859 4.320 -0.048 0.000 0.263 133 K C -1.450 174.960 176.600 -0.316 0.000 0.973 133 K CA -0.512 55.529 56.287 -0.409 0.000 0.846 133 K CB 1.742 34.043 32.500 -0.331 0.000 1.100 133 K HN 0.399 nan 8.250 nan 0.000 0.438 134 V N 6.606 126.244 119.914 -0.460 0.000 2.406 134 V HA 0.274 4.365 4.120 -0.048 0.000 0.272 134 V C 0.129 176.241 176.094 0.030 0.000 1.043 134 V CA -0.542 61.616 62.300 -0.237 0.000 0.915 134 V CB 1.016 32.511 31.823 -0.546 0.000 0.988 134 V HN 0.712 nan 8.190 nan 0.000 0.466 135 I N 4.605 125.284 120.570 0.182 0.000 2.306 135 I HA 0.240 4.381 4.170 -0.048 0.000 0.288 135 I C 0.522 176.847 176.117 0.347 0.000 1.036 135 I CA 0.217 61.652 61.300 0.225 0.000 1.221 135 I CB 1.336 39.448 38.000 0.188 0.000 1.385 135 I HN 0.595 nan 8.210 nan 0.000 0.472 136 S N 4.493 120.417 115.700 0.372 0.000 2.475 136 S HA 0.107 4.548 4.470 -0.048 0.000 0.281 136 S C 0.788 175.511 174.600 0.204 0.000 1.198 136 S CA -0.499 57.949 58.200 0.414 0.000 1.063 136 S CB 1.425 64.915 63.200 0.484 0.000 0.972 136 S HN 0.646 nan 8.310 nan 0.000 0.486 137 Q N 4.703 124.491 119.800 -0.020 0.000 2.167 137 Q HA 0.133 4.445 4.340 -0.048 0.000 0.202 137 Q C 0.915 176.612 176.000 -0.504 0.000 0.970 137 Q CA 1.460 57.118 55.803 -0.241 0.000 0.855 137 Q CB -0.675 27.862 28.738 -0.334 0.000 0.911 137 Q HN 0.815 nan 8.270 nan 0.000 0.438 138 G N 0.457 108.647 108.800 -1.018 0.000 2.432 138 G HA2 0.344 4.275 3.960 -0.048 0.000 0.257 138 G HA3 0.344 4.275 3.960 -0.048 0.000 0.257 138 G C 0.709 175.490 174.900 -0.198 0.000 1.238 138 G CA -0.073 44.524 45.100 -0.838 0.000 0.838 138 G HN 0.509 nan 8.290 nan 0.000 0.547 139 I N 0.152 120.497 120.570 -0.374 0.000 2.676 139 I HA 0.038 4.179 4.170 -0.048 0.000 0.259 139 I C 0.814 176.816 176.117 -0.192 0.000 1.194 139 I CA 0.125 61.072 61.300 -0.588 0.000 1.473 139 I CB -0.023 37.535 38.000 -0.736 0.000 1.096 139 I HN 0.252 nan 8.210 nan 0.000 0.443 140 N N 2.562 121.225 118.700 -0.061 0.000 2.415 140 N HA 0.175 4.886 4.740 -0.048 0.000 0.250 140 N C 0.661 176.221 175.510 0.085 0.000 1.127 140 N CA 0.061 53.124 53.050 0.021 0.000 0.945 140 N CB 0.859 39.383 38.487 0.062 0.000 1.196 140 N HN 0.382 nan 8.380 nan 0.000 0.499 141 L N 1.622 122.882 121.223 0.062 0.000 2.376 141 L HA -0.057 4.254 4.340 -0.048 0.000 0.219 141 L C 1.230 178.076 176.870 -0.040 0.000 1.133 141 L CA 0.535 55.410 54.840 0.058 0.000 0.816 141 L CB -0.059 42.031 42.059 0.052 0.000 0.933 141 L HN 0.402 nan 8.230 nan 0.000 0.449 142 D N 0.677 121.069 120.400 -0.014 0.000 2.144 142 D HA -0.125 4.486 4.640 -0.048 0.000 0.200 142 D C 2.285 178.599 176.300 0.022 0.000 0.978 142 D CA 1.243 55.223 54.000 -0.032 0.000 0.833 142 D CB 0.124 40.920 40.800 -0.006 0.000 0.961 142 D HN 0.356 nan 8.370 nan 0.000 0.470 143 I N 1.181 121.814 120.570 0.105 0.000 2.315 143 I HA -0.200 3.941 4.170 -0.048 0.000 0.248 143 I C 2.478 178.767 176.117 0.287 0.000 1.117 143 I CA 0.698 62.110 61.300 0.187 0.000 1.404 143 I CB -0.124 38.022 38.000 0.243 0.000 1.071 143 I HN -0.092 nan 8.210 nan 0.000 0.419 144 A N 0.883 123.898 122.820 0.324 0.000 1.929 144 A HA -0.165 4.126 4.320 -0.048 0.000 0.216 144 A C 2.293 180.038 177.584 0.269 0.000 1.176 144 A CA 1.306 53.649 52.037 0.510 0.000 0.628 144 A CB -0.303 19.037 19.000 0.567 0.000 0.816 144 A HN 0.286 nan 8.150 nan 0.000 0.444 145 K N -0.147 120.145 120.400 -0.180 0.000 2.097 145 K HA 0.013 4.305 4.320 -0.048 0.000 0.205 145 K C 2.246 178.840 176.600 -0.009 0.000 1.050 145 K CA 1.004 57.044 56.287 -0.411 0.000 0.938 145 K CB -0.281 31.845 32.500 -0.624 0.000 0.718 145 K HN 0.417 nan 8.250 nan 0.000 0.442 146 A N 1.511 124.353 122.820 0.037 0.000 1.933 146 A HA -0.094 4.197 4.320 -0.048 0.000 0.218 146 A C 2.328 179.972 177.584 0.101 0.000 1.175 146 A CA 1.744 53.822 52.037 0.067 0.000 0.628 146 A CB -0.608 18.433 19.000 0.067 0.000 0.814 146 A HN 0.321 nan 8.150 nan 0.000 0.444 147 A N -1.362 121.554 122.820 0.161 0.000 2.067 147 A HA -0.063 4.228 4.320 -0.048 0.000 0.219 147 A C 1.463 178.982 177.584 -0.109 0.000 1.158 147 A CA 1.543 53.633 52.037 0.087 0.000 0.661 147 A CB -0.586 18.558 19.000 0.240 0.000 0.801 147 A HN 0.662 nan 8.150 nan 0.000 0.452 148 H N -0.818 118.303 119.070 0.085 0.000 2.486 148 H HA 0.141 4.673 4.556 -0.040 0.000 0.284 148 H C 1.521 176.909 175.328 0.100 0.000 1.103 148 H CA 0.395 56.498 56.048 0.092 0.000 1.089 148 H CB 0.319 30.189 29.762 0.181 0.000 1.603 148 H HN 0.676 nan 8.280 nan 0.000 0.557 149 K N 1.316 121.801 120.400 0.141 0.000 2.360 149 K HA -0.137 4.154 4.320 -0.048 0.000 0.201 149 K C 1.459 178.107 176.600 0.079 0.000 1.046 149 K CA 1.263 57.612 56.287 0.102 0.000 0.945 149 K CB 0.024 32.561 32.500 0.062 0.000 0.750 149 K HN 0.352 nan 8.250 nan 0.000 0.464 150 K N 1.383 121.818 120.400 0.059 0.000 2.361 150 K HA 0.027 4.318 4.320 -0.048 0.000 0.196 150 K C 0.447 177.078 176.600 0.053 0.000 1.039 150 K CA 0.338 56.647 56.287 0.036 0.000 1.001 150 K CB 0.131 32.630 32.500 -0.001 0.000 0.795 150 K HN 0.106 nan 8.250 nan 0.000 0.495 151 V N 0.670 120.641 119.914 0.096 0.000 2.383 151 V HA 0.202 4.293 4.120 -0.048 0.000 0.275 151 V C 0.150 176.322 176.094 0.131 0.000 1.036 151 V CA -0.796 61.584 62.300 0.133 0.000 0.889 151 V CB 1.554 33.518 31.823 0.235 0.000 0.985 151 V HN 0.019 nan 8.190 nan 0.000 0.459 152 D N 3.901 124.361 120.400 0.100 0.000 2.149 152 D HA -0.131 4.481 4.640 -0.048 0.000 0.201 152 D C 1.582 177.911 176.300 0.049 0.000 0.972 152 D CA 1.687 55.730 54.000 0.072 0.000 0.835 152 D CB 0.063 40.895 40.800 0.054 0.000 0.966 152 D HN 0.842 nan 8.370 nan 0.000 0.476 153 N N 1.009 119.735 118.700 0.043 0.000 2.461 153 N HA -0.060 4.652 4.740 -0.048 0.000 0.188 153 N C 0.274 175.728 175.510 -0.093 0.000 1.134 153 N CA 0.094 53.130 53.050 -0.022 0.000 0.878 153 N CB 0.090 38.557 38.487 -0.032 0.000 0.972 153 N HN -0.055 nan 8.380 nan 0.000 0.456 154 V N 2.992 122.865 119.914 -0.068 0.000 2.338 154 V HA 0.124 4.215 4.120 -0.048 0.000 0.255 154 V C 1.455 177.456 176.094 -0.156 0.000 1.082 154 V CA -0.378 61.798 62.300 -0.206 0.000 0.951 154 V CB 0.009 31.730 31.823 -0.170 0.000 1.102 154 V HN 0.326 nan 8.190 nan 0.000 0.489 155 I N 0.418 120.867 120.570 -0.202 0.000 4.082 155 I HA 0.522 4.663 4.170 -0.048 0.000 0.337 155 I C 0.391 176.452 176.117 -0.093 0.000 1.352 155 I CA 0.049 61.298 61.300 -0.085 0.000 1.097 155 I CB 0.436 38.399 38.000 -0.061 0.000 1.048 155 I HN 0.417 nan 8.210 nan 0.000 0.393 156 E N 1.110 121.124 120.200 -0.310 0.000 2.314 156 E HA 0.619 4.940 4.350 -0.048 0.000 0.272 156 E C -1.749 174.561 176.600 -0.483 0.000 0.884 156 E CA -0.621 55.653 56.400 -0.211 0.000 0.753 156 E CB 2.775 32.376 29.700 -0.166 0.000 1.213 156 E HN 0.050 nan 8.360 nan 0.000 0.432 157 F N 1.091 121.034 119.950 -0.012 0.000 2.561 157 F HA 0.372 4.878 4.527 -0.035 0.000 0.313 157 F C -0.217 175.620 175.800 0.062 0.000 1.126 157 F CA -0.650 57.364 58.000 0.022 0.000 0.918 157 F CB 2.292 41.312 39.000 0.034 0.000 1.199 157 F HN 0.344 nan 8.300 nan 0.000 0.444 158 E N 2.443 122.792 120.200 0.248 0.000 2.304 158 E HA 0.250 4.571 4.350 -0.048 0.000 0.277 158 E C -1.973 174.782 176.600 0.257 0.000 0.898 158 E CA -0.866 55.660 56.400 0.209 0.000 0.764 158 E CB 1.888 31.653 29.700 0.108 0.000 1.216 158 E HN 0.580 nan 8.360 nan 0.000 0.419 159 Y N 5.209 125.606 120.300 0.161 0.000 2.319 159 Y HA 0.528 5.054 4.550 -0.040 0.000 0.328 159 Y C -1.725 174.311 175.900 0.226 0.000 1.133 159 Y CA -0.417 57.775 58.100 0.152 0.000 1.265 159 Y CB 0.652 39.164 38.460 0.087 0.000 1.218 159 Y HN 0.480 nan 8.280 nan 0.000 0.508 160 F N 8.731 128.227 119.950 -0.757 0.000 2.651 160 F HA 0.410 4.934 4.527 -0.006 0.000 0.329 160 F C -2.795 172.736 175.800 -0.448 0.000 1.186 160 F CA -2.582 54.987 58.000 -0.719 0.000 1.046 160 F CB 1.962 40.790 39.000 -0.287 0.000 1.296 160 F HN 0.415 nan 8.300 nan 0.000 0.497 161 P HA 0.161 nan 4.420 nan 0.000 0.241 161 P C 1.255 178.394 177.300 -0.268 0.000 1.760 161 P CA 0.389 63.241 63.100 -0.412 0.000 1.081 161 P CB -0.160 31.462 31.700 -0.131 0.000 1.975 162 I N 1.224 121.764 120.570 -0.051 0.000 2.113 162 I HA -0.281 3.860 4.170 -0.048 0.000 0.242 162 I C 1.983 178.362 176.117 0.437 0.000 1.064 162 I CA 1.730 63.244 61.300 0.356 0.000 1.320 162 I CB -0.614 37.623 38.000 0.395 0.000 1.028 162 I HN 0.228 nan 8.210 nan 0.000 0.406 163 E N 0.418 120.748 120.200 0.216 0.000 2.533 163 E HA -0.185 4.136 4.350 -0.048 0.000 0.201 163 E C 1.702 178.148 176.600 -0.257 0.000 1.097 163 E CA 0.166 56.543 56.400 -0.039 0.000 0.887 163 E CB -0.097 29.616 29.700 0.021 0.000 0.855 163 E HN 0.578 nan 8.360 nan 0.000 0.540 164 Q N -0.345 119.331 119.800 -0.207 0.000 2.472 164 Q HA -0.122 4.190 4.340 -0.048 0.000 0.208 164 Q C 1.454 176.897 176.000 -0.929 0.000 0.958 164 Q CA 0.364 55.658 55.803 -0.849 0.000 0.932 164 Q CB -0.041 28.148 28.738 -0.915 0.000 1.007 164 Q HN 0.556 nan 8.270 nan 0.000 0.508 165 Y N 0.115 120.199 120.300 -0.360 0.000 2.241 165 Y HA -0.276 4.245 4.550 -0.049 0.000 0.286 165 Y C 1.920 177.593 175.900 -0.377 0.000 1.166 165 Y CA 1.430 59.347 58.100 -0.305 0.000 1.203 165 Y CB -0.611 37.889 38.460 0.067 0.000 0.977 165 Y HN -0.119 nan 8.280 nan 0.000 0.529 166 K N 1.651 121.702 120.400 -0.580 0.000 2.097 166 K HA -0.147 4.144 4.320 -0.048 0.000 0.206 166 K C 1.926 178.317 176.600 -0.347 0.000 1.049 166 K CA 2.039 58.091 56.287 -0.391 0.000 0.933 166 K CB -0.453 31.783 32.500 -0.441 0.000 0.717 166 K HN 0.736 nan 8.250 nan 0.000 0.442 167 I N -2.622 117.495 120.570 -0.755 0.000 3.251 167 I HA -0.019 4.123 4.170 -0.048 0.000 0.277 167 I C 0.933 176.415 176.117 -1.058 0.000 1.268 167 I CA 0.609 61.254 61.300 -1.090 0.000 1.449 167 I CB -0.162 36.986 38.000 -1.420 0.000 1.083 167 I HN 0.090 nan 8.210 nan 0.000 0.464 168 H N 0.865 119.554 119.070 -0.636 0.000 2.551 168 H HA 0.352 4.880 4.556 -0.046 0.000 0.271 168 H C 0.738 175.937 175.328 -0.215 0.000 0.984 168 H CA -0.169 55.583 56.048 -0.493 0.000 1.164 168 H CB 0.055 29.401 29.762 -0.693 0.000 1.437 168 H HN 0.276 nan 8.280 nan 0.000 0.550 169 M N 0.814 120.403 119.600 -0.019 0.000 2.249 169 M HA -0.038 4.413 4.480 -0.048 0.000 0.340 169 M C 1.413 177.767 176.300 0.090 0.000 1.166 169 M CA 0.253 55.605 55.300 0.086 0.000 1.115 169 M CB -0.040 32.655 32.600 0.158 0.000 1.606 169 M HN 0.205 nan 8.290 nan 0.000 0.448 170 N N 1.297 120.041 118.700 0.074 0.000 2.205 170 N HA -0.187 4.524 4.740 -0.048 0.000 0.186 170 N C 0.330 175.882 175.510 0.071 0.000 1.015 170 N CA 1.262 54.348 53.050 0.059 0.000 0.862 170 N CB 0.038 38.549 38.487 0.040 0.000 0.986 170 N HN 0.667 nan 8.380 nan 0.000 0.429 171 D N -0.058 120.389 120.400 0.079 0.000 2.395 171 D HA -0.066 4.545 4.640 -0.048 0.000 0.226 171 D C -0.059 176.268 176.300 0.045 0.000 1.146 171 D CA -0.504 53.525 54.000 0.049 0.000 0.830 171 D CB -0.877 39.939 40.800 0.027 0.000 0.958 171 D HN 0.131 nan 8.370 nan 0.000 0.501 172 F N 1.735 121.657 119.950 -0.047 0.000 2.563 172 F HA 0.253 4.752 4.527 -0.047 0.000 0.363 172 F C -0.084 175.667 175.800 -0.082 0.000 1.123 172 F CA 0.389 58.341 58.000 -0.080 0.000 1.307 172 F CB 0.537 39.461 39.000 -0.127 0.000 1.115 172 F HN -0.087 nan 8.300 nan 0.000 0.592 173 Q N 6.054 125.124 119.800 -1.217 0.000 2.284 173 Q HA 0.376 4.687 4.340 -0.048 0.000 0.269 173 Q C -1.214 174.165 176.000 -1.036 0.000 1.026 173 Q CA -0.922 54.368 55.803 -0.856 0.000 0.831 173 Q CB 2.488 30.985 28.738 -0.402 0.000 1.322 173 Q HN 0.661 nan 8.270 nan 0.000 0.419 174 L N 1.252 122.084 121.223 -0.652 0.000 2.452 174 L HA 0.244 4.555 4.340 -0.048 0.000 0.267 174 L C 0.252 176.930 176.870 -0.320 0.000 1.188 174 L CA 0.008 54.580 54.840 -0.447 0.000 0.821 174 L CB 0.873 42.722 42.059 -0.351 0.000 1.102 174 L HN 0.611 nan 8.230 nan 0.000 0.470 175 S N 1.705 117.263 115.700 -0.236 0.000 2.576 175 S HA 0.235 4.677 4.470 -0.048 0.000 0.276 175 S C -0.107 174.443 174.600 -0.083 0.000 1.339 175 S CA -0.625 57.494 58.200 -0.134 0.000 1.039 175 S CB 0.928 64.087 63.200 -0.069 0.000 0.902 175 S HN 0.392 nan 8.310 nan 0.000 0.516 176 K N 1.645 122.008 120.400 -0.063 0.000 2.106 176 K HA 0.391 4.683 4.320 -0.048 0.000 0.246 176 K C -2.690 173.905 176.600 -0.008 0.000 0.987 176 K CA -2.187 54.081 56.287 -0.032 0.000 0.904 176 K CB 0.115 32.590 32.500 -0.043 0.000 1.071 176 K HN 0.261 nan 8.250 nan 0.000 0.453 177 P HA -0.058 nan 4.420 nan 0.000 0.260 177 P C -1.091 176.202 177.300 -0.013 0.000 1.172 177 P CA 0.637 63.738 63.100 0.002 0.000 0.760 177 P CB 0.377 32.077 31.700 0.000 0.000 0.773 178 T N 2.860 117.405 114.554 -0.015 0.000 2.863 178 T HA 0.312 4.633 4.350 -0.048 0.000 0.285 178 T C -0.217 174.468 174.700 -0.026 0.000 1.009 178 T CA -0.862 61.223 62.100 -0.025 0.000 0.989 178 T CB 1.161 70.010 68.868 -0.031 0.000 1.004 178 T HN 0.101 nan 8.240 nan 0.000 0.455 179 K N 3.110 123.493 120.400 -0.028 0.000 2.447 179 K HA 0.085 4.376 4.320 -0.048 0.000 0.281 179 K C -0.095 176.487 176.600 -0.030 0.000 1.031 179 K CA 0.127 56.398 56.287 -0.027 0.000 1.019 179 K CB 0.290 32.773 32.500 -0.027 0.000 0.918 179 K HN 0.182 nan 8.250 nan 0.000 0.476 180 K N 3.022 123.405 120.400 -0.028 0.000 2.249 180 K HA 0.114 4.406 4.320 -0.048 0.000 0.280 180 K C 0.533 177.115 176.600 -0.030 0.000 1.033 180 K CA -0.020 56.249 56.287 -0.030 0.000 0.946 180 K CB 1.310 33.792 32.500 -0.029 0.000 1.005 180 K HN 0.862 nan 8.250 nan 0.000 0.469 181 T N -1.011 113.523 114.554 -0.033 0.000 3.058 181 T HA 0.333 4.654 4.350 -0.048 0.000 0.278 181 T C 0.498 175.179 174.700 -0.031 0.000 0.974 181 T CA -0.238 61.843 62.100 -0.031 0.000 0.893 181 T CB 0.108 68.955 68.868 -0.035 0.000 1.138 181 T HN 0.322 nan 8.240 nan 0.000 0.529 182 L N 0.508 121.712 121.223 -0.033 0.000 2.376 182 L HA 0.578 4.889 4.340 -0.048 0.000 0.258 182 L C -0.015 176.836 176.870 -0.031 0.000 1.013 182 L CA -1.080 53.740 54.840 -0.032 0.000 0.822 182 L CB 2.275 44.314 42.059 -0.033 0.000 1.388 182 L HN -0.184 nan 8.230 nan 0.000 0.413 183 D N 0.003 120.384 120.400 -0.032 0.000 2.202 183 D HA 0.127 4.738 4.640 -0.048 0.000 0.214 183 D C 0.051 176.331 176.300 -0.034 0.000 0.967 183 D CA 1.301 55.283 54.000 -0.031 0.000 0.871 183 D CB 0.718 41.500 40.800 -0.029 0.000 1.020 183 D HN 0.093 nan 8.370 nan 0.000 0.474 184 V N 1.000 120.893 119.914 -0.035 0.000 2.876 184 V HA 0.498 4.590 4.120 -0.048 0.000 0.312 184 V C -0.459 175.621 176.094 -0.024 0.000 1.085 184 V CA -0.868 61.411 62.300 -0.035 0.000 0.945 184 V CB 3.105 34.904 31.823 -0.041 0.000 1.017 184 V HN -0.019 nan 8.190 nan 0.000 0.428 185 I N 2.701 123.270 120.570 -0.002 0.000 2.894 185 I HA 0.699 4.840 4.170 -0.048 0.000 0.302 185 I C -2.223 173.932 176.117 0.062 0.000 1.188 185 I CA -0.818 60.514 61.300 0.053 0.000 1.014 185 I CB 2.630 40.690 38.000 0.101 0.000 1.242 185 I HN 0.793 nan 8.210 nan 0.000 0.430 186 Y N 4.722 124.926 120.300 -0.160 0.000 2.399 186 Y HA 0.673 5.194 4.550 -0.048 0.000 0.327 186 Y C -0.856 174.580 175.900 -0.774 0.000 1.111 186 Y CA -0.588 57.252 58.100 -0.433 0.000 1.047 186 Y CB 1.979 40.067 38.460 -0.621 0.000 1.259 186 Y HN 0.538 nan 8.280 nan 0.000 0.434 187 G N 2.339 110.226 108.800 -1.522 0.000 2.470 187 G HA2 0.679 4.610 3.960 -0.048 0.000 0.320 187 G HA3 0.679 4.610 3.960 -0.048 0.000 0.320 187 G C -0.624 173.555 174.900 -1.202 0.000 1.245 187 G CA -0.369 43.502 45.100 -2.049 0.000 0.935 187 G HN 1.293 nan 8.290 nan 0.000 0.476 188 G N -0.026 108.468 108.800 -0.509 0.000 2.315 188 G HA2 0.618 4.549 3.960 -0.048 0.000 0.294 188 G HA3 0.618 4.549 3.960 -0.048 0.000 0.294 188 G C -0.354 174.732 174.900 0.309 0.000 1.300 188 G CA 0.283 45.320 45.100 -0.106 0.000 0.843 188 G HN 1.508 nan 8.290 nan 0.000 0.527 189 S N -1.230 114.644 115.700 0.290 0.000 2.758 189 S HA 0.642 5.083 4.470 -0.048 0.000 0.292 189 S C 0.841 175.694 174.600 0.420 0.000 1.131 189 S CA -0.196 58.197 58.200 0.323 0.000 0.997 189 S CB 1.507 64.828 63.200 0.201 0.000 1.111 189 S HN 1.255 nan 8.310 nan 0.000 0.552 190 F N 1.623 121.665 119.950 0.154 0.000 2.502 190 F HA 0.280 4.779 4.527 -0.047 0.000 0.298 190 F C 1.404 177.224 175.800 0.033 0.000 1.111 190 F CA 0.354 58.388 58.000 0.056 0.000 1.445 190 F CB -0.655 38.273 39.000 -0.120 0.000 1.081 190 F HN 0.742 nan 8.300 nan 0.000 0.558 191 R N 0.483 120.979 120.500 -0.007 0.000 3.502 191 R HA -0.246 4.065 4.340 -0.048 0.000 0.266 191 R C 0.621 176.766 176.300 -0.258 0.000 1.077 191 R CA 0.618 56.654 56.100 -0.107 0.000 0.718 191 R CB -2.604 27.630 30.300 -0.109 0.000 1.120 191 R HN 0.312 nan 8.270 nan 0.000 0.457 192 S N -1.912 113.661 115.700 -0.212 0.000 3.533 192 S HA -0.234 4.207 4.470 -0.048 0.000 0.347 192 S C 1.230 175.552 174.600 -0.464 0.000 1.101 192 S CA 1.770 59.870 58.200 -0.168 0.000 1.009 192 S CB -1.227 61.949 63.200 -0.040 0.000 0.916 192 S HN 1.266 nan 8.310 nan 0.000 0.496 193 G N -0.035 107.978 108.800 -1.312 0.000 2.168 193 G HA2 -0.356 3.575 3.960 -0.048 0.000 0.263 193 G HA3 -0.356 3.575 3.960 -0.048 0.000 0.263 193 G C 0.522 175.143 174.900 -0.464 0.000 0.977 193 G CA 0.589 45.060 45.100 -1.048 0.000 0.659 193 G HN 0.560 nan 8.290 nan 0.000 0.533 194 Q N -0.755 118.814 119.800 -0.385 0.000 2.500 194 Q HA 0.055 4.366 4.340 -0.048 0.000 0.213 194 Q C 2.167 178.030 176.000 -0.228 0.000 0.974 194 Q CA 1.266 56.923 55.803 -0.242 0.000 0.918 194 Q CB 0.128 28.731 28.738 -0.225 0.000 0.980 194 Q HN 0.769 nan 8.270 nan 0.000 0.505 195 R N -0.195 120.151 120.500 -0.257 0.000 2.569 195 R HA 0.091 4.402 4.340 -0.048 0.000 0.422 195 R C 1.143 177.341 176.300 -0.170 0.000 0.980 195 R CA -0.010 55.979 56.100 -0.185 0.000 1.164 195 R CB 0.547 30.770 30.300 -0.129 0.000 1.520 195 R HN 0.076 nan 8.270 nan 0.000 0.567 196 E N 0.011 120.083 120.200 -0.214 0.000 2.085 196 E HA -0.211 4.111 4.350 -0.048 0.000 0.194 196 E C 1.372 177.778 176.600 -0.323 0.000 0.994 196 E CA 1.730 58.063 56.400 -0.112 0.000 0.801 196 E CB 0.081 29.791 29.700 0.016 0.000 0.743 196 E HN 0.231 nan 8.360 nan 0.000 0.453 197 S N -0.117 115.129 115.700 -0.757 0.000 2.359 197 S HA -0.167 4.274 4.470 -0.048 0.000 0.224 197 S C 1.819 176.164 174.600 -0.426 0.000 1.035 197 S CA 1.317 58.907 58.200 -1.017 0.000 1.018 197 S CB -0.083 62.536 63.200 -0.969 0.000 0.876 197 S HN 0.138 nan 8.310 nan 0.000 0.448 198 K N 0.733 120.990 120.400 -0.238 0.000 2.103 198 K HA 0.107 4.398 4.320 -0.048 0.000 0.204 198 K C 2.142 178.735 176.600 -0.012 0.000 1.052 198 K CA 1.030 57.279 56.287 -0.062 0.000 0.945 198 K CB -0.585 31.942 32.500 0.044 0.000 0.722 198 K HN 0.505 nan 8.250 nan 0.000 0.443 199 M N 0.339 119.917 119.600 -0.037 0.000 2.117 199 M HA -0.138 4.313 4.480 -0.048 0.000 0.262 199 M C 2.222 178.563 176.300 0.068 0.000 1.065 199 M CA 1.234 56.560 55.300 0.044 0.000 1.114 199 M CB -0.348 32.444 32.600 0.320 0.000 1.361 199 M HN -0.184 nan 8.290 nan 0.000 0.408 200 V N 0.201 120.031 119.914 -0.141 0.000 2.358 200 V HA -0.228 3.863 4.120 -0.048 0.000 0.246 200 V C 2.266 178.296 176.094 -0.106 0.000 1.047 200 V CA 2.096 64.196 62.300 -0.333 0.000 1.035 200 V CB -0.685 30.937 31.823 -0.335 0.000 0.658 200 V HN 0.440 nan 8.190 nan 0.000 0.452 201 E N 0.549 120.623 120.200 -0.209 0.000 2.038 201 E HA -0.214 4.107 4.350 -0.048 0.000 0.195 201 E C 1.713 178.066 176.600 -0.413 0.000 1.000 201 E CA 2.072 58.240 56.400 -0.387 0.000 0.803 201 E CB -0.284 28.993 29.700 -0.705 0.000 0.750 201 E HN 0.585 nan 8.360 nan 0.000 0.448 202 F N -0.926 119.008 119.950 -0.027 0.000 2.714 202 F HA 0.269 4.767 4.527 -0.048 0.000 0.294 202 F C 1.556 177.328 175.800 -0.047 0.000 1.120 202 F CA 0.276 58.249 58.000 -0.045 0.000 1.398 202 F CB 0.332 39.275 39.000 -0.095 0.000 1.120 202 F HN -0.004 nan 8.300 nan 0.000 0.589 203 L N -2.145 119.167 121.223 0.150 0.000 2.781 203 L HA 0.248 4.560 4.340 -0.048 0.000 0.245 203 L C -0.491 176.349 176.870 -0.050 0.000 1.118 203 L CA 0.021 54.880 54.840 0.031 0.000 0.918 203 L CB 0.206 42.237 42.059 -0.046 0.000 1.246 203 L HN -0.172 nan 8.230 nan 0.000 0.526 204 F N -0.006 119.859 119.950 -0.141 0.000 2.470 204 F HA 0.321 4.819 4.527 -0.048 0.000 0.329 204 F C 0.726 176.506 175.800 -0.033 0.000 1.072 204 F CA -1.459 56.460 58.000 -0.136 0.000 0.989 204 F CB 0.729 39.616 39.000 -0.189 0.000 1.193 204 F HN -0.032 nan 8.300 nan 0.000 0.481 205 D N 0.306 120.813 120.400 0.179 0.000 2.701 205 D HA -0.189 4.422 4.640 -0.048 0.000 0.235 205 D C 1.296 177.642 176.300 0.076 0.000 1.155 205 D CA 1.332 55.416 54.000 0.140 0.000 0.649 205 D CB -0.952 39.958 40.800 0.184 0.000 1.050 205 D HN 0.762 nan 8.370 nan 0.000 0.425 206 T N -4.583 109.994 114.554 0.040 0.000 3.037 206 T HA 0.343 4.665 4.350 -0.048 0.000 0.252 206 T C 1.764 176.473 174.700 0.015 0.000 1.073 206 T CA 1.110 63.225 62.100 0.026 0.000 1.091 206 T CB 0.871 69.748 68.868 0.015 0.000 0.935 206 T HN 0.576 nan 8.240 nan 0.000 0.488 207 G N 1.290 110.096 108.800 0.010 0.000 2.179 207 G HA2 -0.210 3.721 3.960 -0.048 0.000 0.260 207 G HA3 -0.210 3.721 3.960 -0.048 0.000 0.260 207 G C -0.026 174.871 174.900 -0.006 0.000 0.977 207 G CA 0.430 45.533 45.100 0.006 0.000 0.641 207 G HN 0.634 nan 8.290 nan 0.000 0.533 208 L N -0.360 120.854 121.223 -0.015 0.000 2.416 208 L HA 0.534 4.845 4.340 -0.048 0.000 0.263 208 L C 0.614 177.462 176.870 -0.037 0.000 1.065 208 L CA -1.152 53.675 54.840 -0.022 0.000 0.798 208 L CB 0.748 42.795 42.059 -0.021 0.000 1.267 208 L HN 0.080 nan 8.230 nan 0.000 0.467 209 N N 1.556 120.234 118.700 -0.037 0.000 2.521 209 N HA 0.370 5.081 4.740 -0.048 0.000 0.236 209 N C -1.141 174.335 175.510 -0.058 0.000 1.067 209 N CA -0.009 53.014 53.050 -0.045 0.000 0.939 209 N CB -0.068 38.399 38.487 -0.034 0.000 1.201 209 N HN 0.380 nan 8.380 nan 0.000 0.511 210 I N 1.057 121.575 120.570 -0.087 0.000 2.493 210 I HA 0.357 4.498 4.170 -0.048 0.000 0.298 210 I C 0.165 176.205 176.117 -0.128 0.000 0.998 210 I CA -0.876 60.361 61.300 -0.105 0.000 1.137 210 I CB 1.986 39.903 38.000 -0.139 0.000 1.310 210 I HN 0.372 nan 8.210 nan 0.000 0.445 211 E N 4.754 124.905 120.200 -0.081 0.000 2.222 211 E HA 0.401 4.722 4.350 -0.048 0.000 0.267 211 E C -1.879 174.733 176.600 0.020 0.000 0.884 211 E CA -0.634 55.737 56.400 -0.048 0.000 0.764 211 E CB 2.190 31.902 29.700 0.020 0.000 1.169 211 E HN 0.389 nan 8.360 nan 0.000 0.413 212 F N 6.512 126.310 119.950 -0.254 0.000 2.434 212 F HA 0.384 4.882 4.527 -0.048 0.000 0.355 212 F C -1.467 174.342 175.800 0.016 0.000 1.115 212 F CA -1.428 56.443 58.000 -0.216 0.000 1.010 212 F CB 0.245 38.804 39.000 -0.736 0.000 1.234 212 F HN 0.380 nan 8.300 nan 0.000 0.439 213 F N 3.140 123.298 119.950 0.346 0.000 2.440 213 F HA 0.995 5.493 4.527 -0.048 0.000 0.328 213 F C 0.228 176.249 175.800 0.367 0.000 1.070 213 F CA -0.605 57.563 58.000 0.280 0.000 1.011 213 F CB 1.026 40.096 39.000 0.116 0.000 1.226 213 F HN 0.838 nan 8.300 nan 0.000 0.491 214 G N 1.549 110.586 108.800 0.394 0.000 2.331 214 G HA2 -0.177 3.754 3.960 -0.048 0.000 0.479 214 G HA3 -0.177 3.754 3.960 -0.048 0.000 0.479 214 G C -0.325 174.727 174.900 0.252 0.000 1.262 214 G CA -0.272 44.984 45.100 0.260 0.000 1.029 214 G HN 0.928 nan 8.290 nan 0.000 0.487 215 N N 0.714 119.538 118.700 0.207 0.000 2.512 215 N HA 0.171 4.882 4.740 -0.048 0.000 0.183 215 N C 1.330 176.917 175.510 0.128 0.000 1.073 215 N CA 1.265 54.406 53.050 0.152 0.000 0.911 215 N CB -0.313 38.251 38.487 0.128 0.000 0.964 215 N HN 1.133 nan 8.380 nan 0.000 0.447 216 A N 0.846 123.776 122.820 0.183 0.000 2.445 216 A HA 0.370 4.661 4.320 -0.048 0.000 0.242 216 A C 0.115 177.618 177.584 -0.134 0.000 1.075 216 A CA 0.119 52.195 52.037 0.065 0.000 0.777 216 A CB 0.413 19.446 19.000 0.054 0.000 1.013 216 A HN 0.345 nan 8.150 nan 0.000 0.493 217 R N 0.212 120.485 120.500 -0.379 0.000 2.744 217 R HA 0.259 4.570 4.340 -0.048 0.000 0.279 217 R C 0.656 176.413 176.300 -0.906 0.000 0.977 217 R CA -0.646 55.054 56.100 -0.667 0.000 0.906 217 R CB 1.656 31.750 30.300 -0.342 0.000 1.197 217 R HN 0.981 nan 8.270 nan 0.000 0.463 218 E N 2.494 121.945 120.200 -1.248 0.000 2.097 218 E HA -0.266 4.055 4.350 -0.048 0.000 0.196 218 E C 1.022 177.586 176.600 -0.059 0.000 1.000 218 E CA 1.943 57.922 56.400 -0.702 0.000 0.804 218 E CB 0.222 29.711 29.700 -0.352 0.000 0.740 218 E HN 0.493 nan 8.360 nan 0.000 0.454 219 K N -0.059 120.274 120.400 -0.112 0.000 2.442 219 K HA -0.154 4.138 4.320 -0.048 0.000 0.198 219 K C 1.734 178.272 176.600 -0.103 0.000 1.042 219 K CA 1.225 57.497 56.287 -0.025 0.000 0.958 219 K CB -0.008 32.454 32.500 -0.064 0.000 0.766 219 K HN 0.209 nan 8.250 nan 0.000 0.474 220 Q N 0.148 119.770 119.800 -0.298 0.000 2.389 220 Q HA 0.052 4.363 4.340 -0.048 0.000 0.204 220 Q C -0.391 175.186 176.000 -0.704 0.000 0.944 220 Q CA 0.360 55.728 55.803 -0.725 0.000 0.908 220 Q CB 0.109 27.972 28.738 -1.459 0.000 1.002 220 Q HN 0.283 nan 8.270 nan 0.000 0.493 221 F N 2.078 121.914 119.950 -0.189 0.000 2.462 221 F HA 0.153 4.651 4.527 -0.048 0.000 0.354 221 F C 0.772 176.772 175.800 0.333 0.000 1.192 221 F CA -0.075 58.008 58.000 0.138 0.000 1.173 221 F CB 0.302 39.373 39.000 0.119 0.000 1.402 221 F HN -0.041 nan 8.300 nan 0.000 0.595 222 K N 0.066 120.639 120.400 0.289 0.000 2.665 222 K HA 0.129 4.420 4.320 -0.048 0.000 0.194 222 K C -0.180 176.495 176.600 0.125 0.000 1.135 222 K CA -0.556 55.846 56.287 0.192 0.000 1.089 222 K CB 0.185 32.738 32.500 0.089 0.000 0.817 222 K HN 0.221 nan 8.250 nan 0.000 0.506 223 N N 3.574 122.381 118.700 0.179 0.000 2.452 223 N HA 0.055 4.766 4.740 -0.048 0.000 0.266 223 N C -1.356 174.141 175.510 -0.022 0.000 1.175 223 N CA -1.369 51.729 53.050 0.081 0.000 0.945 223 N CB 1.178 39.756 38.487 0.152 0.000 1.063 223 N HN 0.077 nan 8.380 nan 0.000 0.472 224 P HA -0.134 nan 4.420 nan 0.000 0.221 224 P C 0.519 177.705 177.300 -0.189 0.000 1.145 224 P CA 1.219 64.255 63.100 -0.108 0.000 0.795 224 P CB 0.437 32.082 31.700 -0.091 0.000 0.775 225 K N -1.106 119.062 120.400 -0.385 0.000 2.288 225 K HA -0.061 4.231 4.320 -0.048 0.000 0.201 225 K C 0.128 176.375 176.600 -0.588 0.000 1.048 225 K CA 0.948 56.870 56.287 -0.609 0.000 0.956 225 K CB -0.118 31.766 32.500 -1.027 0.000 0.746 225 K HN 0.299 nan 8.250 nan 0.000 0.461 226 Y N 1.174 121.500 120.300 0.043 0.000 2.658 226 Y HA 0.269 4.791 4.550 -0.048 0.000 0.362 226 Y C -2.393 173.575 175.900 0.113 0.000 1.017 226 Y CA -3.728 54.407 58.100 0.058 0.000 1.134 226 Y CB -0.102 38.391 38.460 0.054 0.000 1.144 226 Y HN -0.023 nan 8.280 nan 0.000 0.655 227 P HA 0.148 nan 4.420 nan 0.000 0.274 227 P C -0.285 177.136 177.300 0.201 0.000 1.246 227 P CA 0.115 63.260 63.100 0.075 0.000 0.795 227 P CB 1.571 33.260 31.700 -0.019 0.000 1.006 228 W N -0.886 120.438 121.300 0.041 0.000 3.005 228 W HA 0.383 5.015 4.660 -0.047 0.000 0.343 228 W C -1.030 175.553 176.519 0.106 0.000 1.243 228 W CA -0.747 56.648 57.345 0.082 0.000 1.186 228 W CB 0.666 30.195 29.460 0.115 0.000 1.453 228 W HN 0.171 nan 8.180 nan 0.000 0.575 229 T N 0.294 115.107 114.554 0.431 0.000 3.098 229 T HA 0.083 4.405 4.350 -0.048 0.000 0.246 229 T C -0.098 174.882 174.700 0.467 0.000 0.983 229 T CA 0.556 62.803 62.100 0.245 0.000 1.094 229 T CB 0.666 69.618 68.868 0.140 0.000 1.035 229 T HN 0.295 nan 8.240 nan 0.000 0.456 230 K N 1.574 122.270 120.400 0.492 0.000 2.358 230 K HA 0.711 5.002 4.320 -0.048 0.000 0.260 230 K C -1.090 175.636 176.600 0.210 0.000 0.956 230 K CA -0.549 55.942 56.287 0.341 0.000 0.834 230 K CB 1.421 34.017 32.500 0.159 0.000 1.102 230 K HN 0.241 nan 8.250 nan 0.000 0.431 231 A N 4.839 127.664 122.820 0.008 0.000 2.264 231 A HA 0.642 4.933 4.320 -0.048 0.000 0.304 231 A C -2.345 174.879 177.584 -0.599 0.000 1.100 231 A CA -1.474 50.151 52.037 -0.686 0.000 0.839 231 A CB 0.191 18.722 19.000 -0.782 0.000 1.121 231 A HN 0.657 nan 8.150 nan 0.000 0.496 232 P HA 0.282 nan 4.420 nan 0.000 0.275 232 P C -0.638 176.357 177.300 -0.508 0.000 1.266 232 P CA -0.268 62.454 63.100 -0.631 0.000 0.793 232 P CB 0.503 31.767 31.700 -0.728 0.000 1.074 233 V N 1.022 120.740 119.914 -0.326 0.000 2.488 233 V HA 0.132 4.223 4.120 -0.048 0.000 0.277 233 V C 0.232 176.195 176.094 -0.218 0.000 1.046 233 V CA 0.115 62.317 62.300 -0.162 0.000 0.986 233 V CB -0.756 31.024 31.823 -0.071 0.000 0.989 233 V HN 0.298 nan 8.190 nan 0.000 0.475 234 F N 3.450 123.370 119.950 -0.051 0.000 2.410 234 F HA 0.575 5.073 4.527 -0.048 0.000 0.349 234 F C 0.808 176.633 175.800 0.043 0.000 1.117 234 F CA -0.318 57.676 58.000 -0.010 0.000 1.104 234 F CB 1.785 40.725 39.000 -0.100 0.000 1.122 234 F HN 0.582 nan 8.300 nan 0.000 0.483 235 T N -0.218 114.491 114.554 0.258 0.000 2.930 235 T HA 0.770 5.092 4.350 -0.048 0.000 0.290 235 T C 0.323 175.164 174.700 0.234 0.000 1.052 235 T CA -0.907 61.313 62.100 0.199 0.000 1.017 235 T CB 1.500 70.458 68.868 0.149 0.000 1.137 235 T HN 0.720 nan 8.240 nan 0.000 0.511 236 G N 0.617 109.519 108.800 0.171 0.000 2.712 236 G HA2 0.413 4.344 3.960 -0.048 0.000 0.258 236 G HA3 0.413 4.344 3.960 -0.048 0.000 0.258 236 G C -0.133 174.899 174.900 0.221 0.000 1.241 236 G CA -0.892 44.308 45.100 0.167 0.000 0.923 236 G HN 1.090 nan 8.290 nan 0.000 0.548 237 K N -1.314 119.202 120.400 0.194 0.000 2.126 237 K HA 0.582 4.873 4.320 -0.048 0.000 0.257 237 K C 0.069 176.783 176.600 0.189 0.000 1.007 237 K CA -0.522 55.903 56.287 0.229 0.000 0.928 237 K CB 1.356 33.963 32.500 0.179 0.000 1.013 237 K HN 0.570 nan 8.250 nan 0.000 0.473 238 I N -2.969 117.731 120.570 0.217 0.000 3.002 238 I HA 0.492 4.634 4.170 -0.048 0.000 0.310 238 I C -2.709 173.498 176.117 0.151 0.000 1.087 238 I CA -3.258 58.126 61.300 0.140 0.000 1.017 238 I CB 1.676 39.719 38.000 0.071 0.000 1.226 238 I HN 0.418 nan 8.210 nan 0.000 0.443 239 P HA 0.147 nan 4.420 nan 0.000 0.266 239 P C 0.611 178.015 177.300 0.173 0.000 1.195 239 P CA -0.290 62.898 63.100 0.146 0.000 0.768 239 P CB 0.618 32.391 31.700 0.123 0.000 0.838 240 M N 3.065 122.799 119.600 0.223 0.000 2.149 240 M HA -0.219 4.232 4.480 -0.048 0.000 0.261 240 M C 1.184 177.632 176.300 0.247 0.000 1.064 240 M CA 1.994 57.446 55.300 0.253 0.000 1.102 240 M CB -0.309 32.492 32.600 0.334 0.000 1.369 240 M HN 0.323 nan 8.290 nan 0.000 0.408 241 N N -0.241 118.609 118.700 0.250 0.000 2.571 241 N HA -0.108 4.603 4.740 -0.048 0.000 0.189 241 N C 0.662 176.213 175.510 0.068 0.000 1.154 241 N CA 0.767 53.922 53.050 0.175 0.000 0.907 241 N CB -0.300 38.215 38.487 0.046 0.000 0.977 241 N HN 0.413 nan 8.380 nan 0.000 0.449 242 M N -0.425 119.215 119.600 0.066 0.000 2.306 242 M HA 0.228 4.679 4.480 -0.048 0.000 0.292 242 M C 1.222 177.521 176.300 -0.002 0.000 1.018 242 M CA -0.098 55.208 55.300 0.010 0.000 1.007 242 M CB 0.268 32.866 32.600 -0.002 0.000 1.510 242 M HN -0.071 nan 8.290 nan 0.000 0.537 243 V N 0.100 120.049 119.914 0.058 0.000 2.295 243 V HA -0.218 3.873 4.120 -0.048 0.000 0.246 243 V C 2.333 178.449 176.094 0.036 0.000 1.049 243 V CA 2.075 64.431 62.300 0.093 0.000 1.024 243 V CB -0.717 31.200 31.823 0.157 0.000 0.648 243 V HN 0.429 nan 8.190 nan 0.000 0.447 244 S N -0.941 114.765 115.700 0.010 0.000 2.399 244 S HA -0.228 4.213 4.470 -0.048 0.000 0.231 244 S C 2.004 176.578 174.600 -0.044 0.000 1.022 244 S CA 1.609 59.801 58.200 -0.012 0.000 0.983 244 S CB -0.242 62.938 63.200 -0.032 0.000 0.803 244 S HN 0.724 nan 8.310 nan 0.000 0.480 245 E N 0.922 121.084 120.200 -0.065 0.000 2.106 245 E HA -0.190 4.131 4.350 -0.048 0.000 0.192 245 E C 1.984 178.517 176.600 -0.113 0.000 0.984 245 E CA 1.026 57.377 56.400 -0.083 0.000 0.806 245 E CB 0.000 29.651 29.700 -0.082 0.000 0.750 245 E HN 0.172 nan 8.360 nan 0.000 0.458 246 K N 1.077 121.378 120.400 -0.165 0.000 2.025 246 K HA -0.118 4.173 4.320 -0.048 0.000 0.207 246 K C 1.749 178.211 176.600 -0.231 0.000 1.049 246 K CA 1.665 57.769 56.287 -0.305 0.000 0.933 246 K CB -0.194 31.930 32.500 -0.628 0.000 0.714 246 K HN 0.073 nan 8.250 nan 0.000 0.438 247 N N 0.279 118.915 118.700 -0.108 0.000 2.149 247 N HA -0.114 4.597 4.740 -0.048 0.000 0.188 247 N C 1.510 177.001 175.510 -0.032 0.000 1.019 247 N CA 1.469 54.512 53.050 -0.011 0.000 0.857 247 N CB -0.441 38.066 38.487 0.033 0.000 0.997 247 N HN 0.147 nan 8.380 nan 0.000 0.426 248 S N 0.947 116.621 115.700 -0.044 0.000 2.500 248 S HA -0.056 4.385 4.470 -0.048 0.000 0.239 248 S C 1.609 176.183 174.600 -0.044 0.000 0.989 248 S CA 0.583 58.763 58.200 -0.034 0.000 0.951 248 S CB -0.034 63.145 63.200 -0.036 0.000 0.759 248 S HN 0.337 nan 8.310 nan 0.000 0.523 249 Q N 0.425 120.186 119.800 -0.064 0.000 2.369 249 Q HA 0.207 4.519 4.340 -0.048 0.000 0.206 249 Q C 0.797 176.769 176.000 -0.047 0.000 0.963 249 Q CA 0.374 56.139 55.803 -0.063 0.000 0.894 249 Q CB -0.150 28.535 28.738 -0.089 0.000 0.965 249 Q HN 0.577 nan 8.270 nan 0.000 0.475 250 A N -0.180 122.617 122.820 -0.038 0.000 2.299 250 A HA 0.452 4.743 4.320 -0.048 0.000 0.332 250 A C 1.024 178.590 177.584 -0.031 0.000 1.131 250 A CA -0.569 51.450 52.037 -0.031 0.000 0.844 250 A CB 0.683 19.669 19.000 -0.022 0.000 1.251 250 A HN 0.107 nan 8.150 nan 0.000 0.486 251 I N 0.203 120.753 120.570 -0.034 0.000 2.315 251 I HA -0.022 4.120 4.170 -0.048 0.000 0.248 251 I C 1.265 177.354 176.117 -0.046 0.000 1.117 251 I CA 1.713 62.990 61.300 -0.039 0.000 1.404 251 I CB -0.090 37.887 38.000 -0.039 0.000 1.071 251 I HN 0.662 nan 8.210 nan 0.000 0.419 252 A N 0.124 122.917 122.820 -0.046 0.000 2.515 252 A HA 0.858 5.150 4.320 -0.048 0.000 0.296 252 A C -1.163 176.393 177.584 -0.046 0.000 1.094 252 A CA -0.348 51.655 52.037 -0.055 0.000 0.718 252 A CB 1.399 20.355 19.000 -0.073 0.000 1.307 252 A HN 0.099 nan 8.150 nan 0.000 0.408 253 A N 0.550 123.337 122.820 -0.055 0.000 2.393 253 A HA 0.670 4.961 4.320 -0.048 0.000 0.306 253 A C -1.022 176.508 177.584 -0.089 0.000 1.050 253 A CA -0.465 51.542 52.037 -0.050 0.000 0.724 253 A CB 1.051 20.030 19.000 -0.036 0.000 1.248 253 A HN 1.689 nan 8.150 nan 0.000 0.424 254 L N 3.144 124.324 121.223 -0.072 0.000 2.349 254 L HA 0.544 4.855 4.340 -0.048 0.000 0.275 254 L C -0.822 175.972 176.870 -0.127 0.000 1.115 254 L CA -0.081 54.684 54.840 -0.125 0.000 0.820 254 L CB 0.563 42.548 42.059 -0.123 0.000 1.135 254 L HN 0.530 nan 8.230 nan 0.000 0.445 255 I N 7.180 127.584 120.570 -0.276 0.000 2.382 255 I HA 0.415 4.556 4.170 -0.048 0.000 0.285 255 I C -0.101 175.702 176.117 -0.523 0.000 1.007 255 I CA -0.245 60.822 61.300 -0.388 0.000 1.142 255 I CB 0.866 38.596 38.000 -0.449 0.000 1.289 255 I HN 0.650 nan 8.210 nan 0.000 0.453 256 I N 2.379 122.671 120.570 -0.462 0.000 3.191 256 I HA 1.036 5.178 4.170 -0.048 0.000 0.313 256 I C -0.192 175.724 176.117 -0.335 0.000 1.193 256 I CA -0.782 60.283 61.300 -0.391 0.000 0.968 256 I CB 2.636 40.528 38.000 -0.180 0.000 1.262 256 I HN 0.491 nan 8.210 nan 0.000 0.456 257 G N 0.786 109.554 108.800 -0.053 0.000 2.687 257 G HA2 0.475 4.407 3.960 -0.048 0.000 0.291 257 G HA3 0.475 4.407 3.960 -0.048 0.000 0.291 257 G C -1.952 172.967 174.900 0.031 0.000 1.420 257 G CA -0.554 44.650 45.100 0.174 0.000 0.796 257 G HN 0.613 nan 8.290 nan 0.000 0.485 258 D N -0.354 119.878 120.400 -0.281 0.000 2.357 258 D HA 0.257 4.869 4.640 -0.048 0.000 0.242 258 D C 1.406 177.598 176.300 -0.181 0.000 1.153 258 D CA -0.409 53.350 54.000 -0.401 0.000 0.918 258 D CB 1.576 41.874 40.800 -0.836 0.000 1.181 258 D HN 0.361 nan 8.370 nan 0.000 0.435 259 K N 0.965 121.292 120.400 -0.122 0.000 2.044 259 K HA -0.169 4.122 4.320 -0.048 0.000 0.210 259 K C 0.939 177.540 176.600 0.001 0.000 1.049 259 K CA 1.651 57.921 56.287 -0.028 0.000 0.927 259 K CB -0.265 32.219 32.500 -0.027 0.000 0.713 259 K HN 0.408 nan 8.250 nan 0.000 0.443 260 N N -1.017 117.655 118.700 -0.046 0.000 2.571 260 N HA -0.101 4.610 4.740 -0.048 0.000 0.189 260 N C 0.532 176.146 175.510 0.173 0.000 1.154 260 N CA 0.099 53.174 53.050 0.042 0.000 0.907 260 N CB 0.030 38.533 38.487 0.027 0.000 0.977 260 N HN 0.171 nan 8.380 nan 0.000 0.449 261 Y N 0.910 121.157 120.300 -0.090 0.000 2.503 261 Y HA 0.142 4.664 4.550 -0.046 0.000 0.278 261 Y C 0.609 176.471 175.900 -0.062 0.000 1.111 261 Y CA -0.337 57.718 58.100 -0.075 0.000 1.270 261 Y CB -0.394 38.064 38.460 -0.005 0.000 1.063 261 Y HN -0.046 nan 8.280 nan 0.000 0.548 262 N N 2.344 121.116 118.700 0.120 0.000 2.411 262 N HA -0.092 4.619 4.740 -0.048 0.000 0.261 262 N C 0.028 175.479 175.510 -0.098 0.000 1.248 262 N CA 0.815 53.842 53.050 -0.039 0.000 0.885 262 N CB 0.067 38.594 38.487 0.067 0.000 1.062 262 N HN 0.180 nan 8.380 nan 0.000 0.471 263 D N -0.011 120.250 120.400 -0.232 0.000 2.882 263 D HA -0.215 4.396 4.640 -0.048 0.000 0.229 263 D C 0.548 176.779 176.300 -0.114 0.000 1.167 263 D CA 1.007 54.911 54.000 -0.161 0.000 0.759 263 D CB -0.720 40.033 40.800 -0.079 0.000 1.088 263 D HN 0.667 nan 8.370 nan 0.000 0.425 264 N N -1.476 117.164 118.700 -0.099 0.000 2.765 264 N HA 0.054 4.765 4.740 -0.048 0.000 0.256 264 N C -0.610 174.912 175.510 0.020 0.000 0.985 264 N CA 0.257 53.320 53.050 0.021 0.000 0.980 264 N CB 0.299 38.920 38.487 0.224 0.000 1.701 264 N HN -0.029 nan 8.380 nan 0.000 0.683 265 F N 1.746 121.559 119.950 -0.229 0.000 2.420 265 F HA 0.507 5.008 4.527 -0.043 0.000 0.342 265 F C 0.107 175.774 175.800 -0.222 0.000 1.113 265 F CA -0.774 57.070 58.000 -0.259 0.000 1.059 265 F CB 1.171 39.824 39.000 -0.579 0.000 1.128 265 F HN -0.022 nan 8.300 nan 0.000 0.475 266 I N 3.758 124.338 120.570 0.017 0.000 2.412 266 I HA 0.115 4.257 4.170 -0.048 0.000 0.279 266 I C 0.373 176.504 176.117 0.023 0.000 1.063 266 I CA -0.395 60.907 61.300 0.004 0.000 1.193 266 I CB 0.383 38.363 38.000 -0.034 0.000 1.370 266 I HN 0.559 nan 8.210 nan 0.000 0.479 267 T N 1.904 116.505 114.554 0.078 0.000 2.813 267 T HA 0.150 4.472 4.350 -0.048 0.000 0.297 267 T C 1.335 175.997 174.700 -0.064 0.000 1.036 267 T CA -0.567 61.552 62.100 0.033 0.000 1.044 267 T CB 1.470 70.376 68.868 0.063 0.000 0.993 267 T HN 0.371 nan 8.240 nan 0.000 0.535 268 L N 1.053 122.273 121.223 -0.006 0.000 2.081 268 L HA -0.109 4.202 4.340 -0.048 0.000 0.212 268 L C 2.878 179.706 176.870 -0.070 0.000 1.080 268 L CA 2.022 56.854 54.840 -0.014 0.000 0.754 268 L CB -0.890 41.138 42.059 -0.052 0.000 0.893 268 L HN 0.868 nan 8.230 nan 0.000 0.433 269 R N -1.550 118.884 120.500 -0.110 0.000 2.152 269 R HA -0.108 4.203 4.340 -0.048 0.000 0.232 269 R C 1.806 177.981 176.300 -0.208 0.000 1.117 269 R CA 1.587 57.593 56.100 -0.157 0.000 0.981 269 R CB -1.324 28.849 30.300 -0.212 0.000 0.870 269 R HN 0.312 nan 8.270 nan 0.000 0.451 270 V N 0.743 120.467 119.914 -0.316 0.000 2.295 270 V HA -0.220 3.871 4.120 -0.048 0.000 0.246 270 V C 1.962 177.787 176.094 -0.449 0.000 1.049 270 V CA 2.074 64.092 62.300 -0.470 0.000 1.024 270 V CB -0.636 30.761 31.823 -0.709 0.000 0.648 270 V HN 0.450 nan 8.190 nan 0.000 0.447 271 W N 0.137 121.361 121.300 -0.127 0.000 2.418 271 W HA -0.065 4.566 4.660 -0.049 0.000 0.292 271 W C 2.488 178.948 176.519 -0.097 0.000 1.213 271 W CA 0.747 58.002 57.345 -0.150 0.000 1.283 271 W CB -0.269 29.044 29.460 -0.245 0.000 1.119 271 W HN 0.217 nan 8.180 nan 0.000 0.542 272 E N -0.259 119.992 120.200 0.085 0.000 2.153 272 E HA -0.147 4.174 4.350 -0.048 0.000 0.194 272 E C 1.912 178.530 176.600 0.029 0.000 0.988 272 E CA 1.669 58.096 56.400 0.045 0.000 0.811 272 E CB -0.295 29.406 29.700 0.002 0.000 0.746 272 E HN 0.203 nan 8.360 nan 0.000 0.466 273 T N 0.845 115.390 114.554 -0.015 0.000 2.852 273 T HA -0.045 4.276 4.350 -0.048 0.000 0.256 273 T C 1.829 176.543 174.700 0.024 0.000 1.038 273 T CA 0.556 62.643 62.100 -0.023 0.000 1.141 273 T CB -0.088 68.725 68.868 -0.092 0.000 0.869 273 T HN 0.107 nan 8.240 nan 0.000 0.439 274 M N 1.194 120.807 119.600 0.021 0.000 2.149 274 M HA -0.081 4.370 4.480 -0.048 0.000 0.261 274 M C 2.195 178.629 176.300 0.224 0.000 1.064 274 M CA 1.567 56.918 55.300 0.085 0.000 1.102 274 M CB -0.193 32.448 32.600 0.069 0.000 1.369 274 M HN 0.294 nan 8.290 nan 0.000 0.408 275 A N -0.326 122.613 122.820 0.198 0.000 2.206 275 A HA 0.046 4.338 4.320 -0.048 0.000 0.211 275 A C 1.270 178.907 177.584 0.089 0.000 1.158 275 A CA 0.699 52.839 52.037 0.172 0.000 0.761 275 A CB -0.606 18.546 19.000 0.253 0.000 0.801 275 A HN 0.621 nan 8.150 nan 0.000 0.473 276 S N -0.821 114.954 115.700 0.126 0.000 2.661 276 S HA 0.257 4.698 4.470 -0.048 0.000 0.265 276 S C 0.421 175.119 174.600 0.163 0.000 1.225 276 S CA 0.311 58.560 58.200 0.083 0.000 0.986 276 S CB 0.814 64.039 63.200 0.042 0.000 1.008 276 S HN 0.199 nan 8.310 nan 0.000 0.565 277 D N -0.153 120.298 120.400 0.085 0.000 2.328 277 D HA 0.339 4.951 4.640 -0.048 0.000 0.221 277 D C 0.284 176.603 176.300 0.031 0.000 1.072 277 D CA 0.120 54.171 54.000 0.084 0.000 0.850 277 D CB -0.155 40.668 40.800 0.037 0.000 0.922 277 D HN 0.758 nan 8.370 nan 0.000 0.516 278 A N 0.055 122.890 122.820 0.024 0.000 2.301 278 A HA 0.528 4.820 4.320 -0.048 0.000 0.312 278 A C -0.123 177.454 177.584 -0.011 0.000 1.182 278 A CA -0.630 51.404 52.037 -0.006 0.000 0.826 278 A CB 1.174 20.168 19.000 -0.010 0.000 1.134 278 A HN 0.027 nan 8.150 nan 0.000 0.501 279 V N 3.921 123.814 119.914 -0.035 0.000 2.529 279 V HA 0.037 4.129 4.120 -0.048 0.000 0.292 279 V C 0.770 176.852 176.094 -0.021 0.000 1.028 279 V CA 0.219 62.501 62.300 -0.031 0.000 1.074 279 V CB 0.752 32.516 31.823 -0.098 0.000 0.958 279 V HN 0.942 nan 8.190 nan 0.000 0.481 280 M N 7.015 126.643 119.600 0.046 0.000 2.194 280 M HA 0.358 4.809 4.480 -0.048 0.000 0.347 280 M C -1.153 175.126 176.300 -0.035 0.000 1.439 280 M CA 0.088 55.381 55.300 -0.012 0.000 1.131 280 M CB 0.048 32.623 32.600 -0.042 0.000 1.733 280 M HN 0.512 nan 8.290 nan 0.000 0.467 281 L N 7.525 128.662 121.223 -0.145 0.000 2.319 281 L HA 0.533 4.844 4.340 -0.048 0.000 0.281 281 L C -0.880 175.805 176.870 -0.308 0.000 1.005 281 L CA -0.598 54.114 54.840 -0.214 0.000 0.828 281 L CB 1.532 43.475 42.059 -0.193 0.000 1.227 281 L HN 0.731 nan 8.230 nan 0.000 0.415 282 I N 1.970 122.310 120.570 -0.384 0.000 2.377 282 I HA 0.188 4.329 4.170 -0.048 0.000 0.293 282 I C 0.025 176.008 176.117 -0.223 0.000 0.987 282 I CA -0.682 60.400 61.300 -0.363 0.000 1.185 282 I CB 1.772 39.505 38.000 -0.444 0.000 1.341 282 I HN 0.502 nan 8.210 nan 0.000 0.455 283 D N 4.851 125.092 120.400 -0.266 0.000 2.434 283 D HA -0.094 4.517 4.640 -0.048 0.000 0.252 283 D C 1.109 177.525 176.300 0.193 0.000 1.185 283 D CA 0.379 54.285 54.000 -0.157 0.000 0.886 283 D CB 1.016 41.733 40.800 -0.139 0.000 1.148 283 D HN 0.552 nan 8.370 nan 0.000 0.483 284 E N 3.177 123.531 120.200 0.257 0.000 2.114 284 E HA -0.273 4.048 4.350 -0.048 0.000 0.199 284 E C 1.333 178.088 176.600 0.258 0.000 1.008 284 E CA 1.798 58.387 56.400 0.315 0.000 0.810 284 E CB 0.023 29.870 29.700 0.246 0.000 0.739 284 E HN 0.716 nan 8.360 nan 0.000 0.456 285 E N -1.209 119.130 120.200 0.232 0.000 2.204 285 E HA -0.179 4.142 4.350 -0.048 0.000 0.195 285 E C 1.692 178.423 176.600 0.218 0.000 0.990 285 E CA 0.822 57.337 56.400 0.192 0.000 0.821 285 E CB -0.267 29.541 29.700 0.179 0.000 0.750 285 E HN 0.342 nan 8.360 nan 0.000 0.477 286 F N 1.119 121.135 119.950 0.110 0.000 2.325 286 F HA -0.086 4.412 4.527 -0.048 0.000 0.299 286 F C 0.513 176.381 175.800 0.114 0.000 1.090 286 F CA 1.026 59.087 58.000 0.100 0.000 1.392 286 F CB 0.583 39.625 39.000 0.069 0.000 1.053 286 F HN -0.205 nan 8.300 nan 0.000 0.521 287 D N -0.665 119.855 120.400 0.200 0.000 2.823 287 D HA 0.084 4.695 4.640 -0.048 0.000 0.255 287 D C 0.921 177.300 176.300 0.130 0.000 1.257 287 D CA 0.597 54.668 54.000 0.118 0.000 0.803 287 D CB 0.001 40.975 40.800 0.289 0.000 1.384 287 D HN 0.137 nan 8.370 nan 0.000 0.541 288 T N -0.851 113.726 114.554 0.038 0.000 2.881 288 T HA -0.132 4.189 4.350 -0.048 0.000 0.270 288 T C 1.345 175.948 174.700 -0.162 0.000 1.068 288 T CA 0.745 62.826 62.100 -0.032 0.000 1.131 288 T CB 0.038 68.885 68.868 -0.034 0.000 0.871 288 T HN 0.047 nan 8.240 nan 0.000 0.479 289 K N 0.527 120.859 120.400 -0.114 0.000 2.404 289 K HA 0.115 4.407 4.320 -0.048 0.000 0.194 289 K C 0.016 176.552 176.600 -0.107 0.000 1.023 289 K CA -0.017 56.179 56.287 -0.152 0.000 1.094 289 K CB -0.554 31.897 32.500 -0.082 0.000 0.841 289 K HN 0.721 nan 8.250 nan 0.000 0.523 290 H N 0.751 119.680 119.070 -0.236 0.000 2.692 290 H HA -0.185 4.342 4.556 -0.048 0.000 0.316 290 H C 1.351 176.661 175.328 -0.030 0.000 1.176 290 H CA 0.474 56.361 56.048 -0.268 0.000 1.142 290 H CB -0.897 28.624 29.762 -0.401 0.000 1.475 290 H HN 0.379 nan 8.280 nan 0.000 0.423 291 R N 0.250 120.812 120.500 0.105 0.000 2.193 291 R HA -0.007 4.304 4.340 -0.048 0.000 0.213 291 R C 1.759 178.098 176.300 0.065 0.000 1.055 291 R CA 1.384 57.521 56.100 0.062 0.000 0.995 291 R CB -0.026 30.286 30.300 0.019 0.000 0.893 291 R HN 0.428 nan 8.270 nan 0.000 0.459 292 I N 1.123 121.749 120.570 0.093 0.000 2.163 292 I HA -0.042 4.099 4.170 -0.048 0.000 0.240 292 I C 1.071 177.170 176.117 -0.030 0.000 1.081 292 I CA 1.211 62.514 61.300 0.005 0.000 1.353 292 I CB 0.112 38.093 38.000 -0.032 0.000 1.054 292 I HN 0.080 nan 8.210 nan 0.000 0.407 293 I N 0.358 120.944 120.570 0.027 0.000 2.586 293 I HA 0.097 4.239 4.170 -0.048 0.000 0.288 293 I C -0.695 175.476 176.117 0.089 0.000 1.147 293 I CA -0.554 60.701 61.300 -0.074 0.000 1.047 293 I CB 1.844 39.583 38.000 -0.435 0.000 1.244 293 I HN -0.064 nan 8.210 nan 0.000 0.429 294 N N 4.995 123.736 118.700 0.069 0.000 3.178 294 N HA 0.080 4.791 4.740 -0.048 0.000 0.300 294 N C -1.169 174.433 175.510 0.153 0.000 1.242 294 N CA 0.382 53.506 53.050 0.124 0.000 1.192 294 N CB 0.021 38.557 38.487 0.082 0.000 1.463 294 N HN 0.454 nan 8.380 nan 0.000 0.539 295 D N 0.109 120.644 120.400 0.225 0.000 2.613 295 D HA 0.214 4.826 4.640 -0.048 0.000 0.230 295 D C 0.387 176.900 176.300 0.355 0.000 1.365 295 D CA -0.460 53.716 54.000 0.293 0.000 0.976 295 D CB 1.395 42.442 40.800 0.411 0.000 1.415 295 D HN 0.217 nan 8.370 nan 0.000 0.589 296 A N 4.019 126.993 122.820 0.256 0.000 2.076 296 A HA -0.163 4.128 4.320 -0.048 0.000 0.220 296 A C 1.879 179.593 177.584 0.217 0.000 1.160 296 A CA 1.066 53.244 52.037 0.235 0.000 0.653 296 A CB -0.175 18.960 19.000 0.226 0.000 0.801 296 A HN 0.626 nan 8.150 nan 0.000 0.455 297 R N -1.693 118.885 120.500 0.130 0.000 2.193 297 R HA -0.078 4.234 4.340 -0.048 0.000 0.229 297 R C 0.706 176.883 176.300 -0.206 0.000 1.110 297 R CA 1.198 57.257 56.100 -0.069 0.000 0.988 297 R CB -0.332 29.848 30.300 -0.201 0.000 0.871 297 R HN 0.597 nan 8.270 nan 0.000 0.458 298 F N -1.121 118.782 119.950 -0.078 0.000 2.797 298 F HA 0.125 4.624 4.527 -0.047 0.000 0.302 298 F C -0.028 175.444 175.800 -0.547 0.000 1.130 298 F CA 0.008 57.824 58.000 -0.308 0.000 1.387 298 F CB 0.187 38.938 39.000 -0.415 0.000 1.107 298 F HN -0.138 nan 8.300 nan 0.000 0.577 299 Y N -0.454 119.821 120.300 -0.041 0.000 2.429 299 Y HA 0.559 5.080 4.550 -0.049 0.000 0.342 299 Y C -0.121 175.762 175.900 -0.028 0.000 1.004 299 Y CA -2.114 55.945 58.100 -0.067 0.000 1.075 299 Y CB 1.660 40.041 38.460 -0.131 0.000 1.214 299 Y HN -0.278 nan 8.280 nan 0.000 0.455 300 V N -0.149 119.819 119.914 0.089 0.000 2.588 300 V HA 0.468 4.559 4.120 -0.048 0.000 0.304 300 V C -0.062 176.151 176.094 0.199 0.000 1.042 300 V CA -0.808 61.552 62.300 0.100 0.000 0.877 300 V CB 2.023 33.856 31.823 0.017 0.000 0.996 300 V HN 0.930 nan 8.190 nan 0.000 0.425 301 N N 3.265 122.105 118.700 0.234 0.000 2.395 301 N HA 0.020 4.731 4.740 -0.048 0.000 0.175 301 N C 0.162 175.856 175.510 0.306 0.000 1.029 301 N CA 1.295 54.496 53.050 0.251 0.000 0.897 301 N CB 0.309 38.894 38.487 0.163 0.000 0.991 301 N HN 1.030 nan 8.380 nan 0.000 0.441 302 N N -1.876 117.010 118.700 0.311 0.000 3.179 302 N HA 0.109 4.820 4.740 -0.048 0.000 0.250 302 N C 0.255 175.840 175.510 0.126 0.000 1.507 302 N CA -0.692 52.427 53.050 0.114 0.000 0.883 302 N CB 0.929 39.420 38.487 0.007 0.000 1.435 302 N HN -0.267 nan 8.380 nan 0.000 0.532 303 R N -0.515 119.912 120.500 -0.123 0.000 2.103 303 R HA -0.144 4.168 4.340 -0.048 0.000 0.242 303 R C 1.573 177.905 176.300 0.054 0.000 1.142 303 R CA 2.226 58.308 56.100 -0.029 0.000 0.960 303 R CB -0.781 29.465 30.300 -0.090 0.000 0.858 303 R HN 0.670 nan 8.270 nan 0.000 0.439 304 A N 0.710 123.551 122.820 0.035 0.000 1.908 304 A HA -0.235 4.056 4.320 -0.048 0.000 0.218 304 A C 2.031 179.648 177.584 0.055 0.000 1.181 304 A CA 1.768 53.828 52.037 0.039 0.000 0.627 304 A CB -0.587 18.430 19.000 0.028 0.000 0.818 304 A HN 0.627 nan 8.150 nan 0.000 0.445 305 E N -0.742 119.508 120.200 0.083 0.000 2.106 305 E HA -0.154 4.167 4.350 -0.048 0.000 0.192 305 E C 1.875 178.522 176.600 0.077 0.000 0.984 305 E CA 1.045 57.494 56.400 0.081 0.000 0.806 305 E CB -0.169 29.593 29.700 0.104 0.000 0.750 305 E HN 0.453 nan 8.360 nan 0.000 0.458 306 L N 1.023 122.321 121.223 0.125 0.000 2.017 306 L HA -0.146 4.165 4.340 -0.048 0.000 0.208 306 L C 2.030 178.929 176.870 0.047 0.000 1.073 306 L CA 1.623 56.520 54.840 0.095 0.000 0.745 306 L CB -0.361 41.818 42.059 0.199 0.000 0.894 306 L HN 0.232 nan 8.230 nan 0.000 0.432 307 I N -0.310 120.291 120.570 0.052 0.000 2.208 307 I HA -0.295 3.846 4.170 -0.048 0.000 0.245 307 I C 2.062 178.184 176.117 0.010 0.000 1.097 307 I CA 1.433 62.748 61.300 0.025 0.000 1.363 307 I CB -0.600 37.414 38.000 0.024 0.000 1.051 307 I HN 0.298 nan 8.210 nan 0.000 0.413 308 D N 0.436 120.843 120.400 0.012 0.000 2.097 308 D HA -0.196 4.415 4.640 -0.048 0.000 0.195 308 D C 2.231 178.525 176.300 -0.011 0.000 0.989 308 D CA 1.128 55.128 54.000 -0.001 0.000 0.827 308 D CB -0.251 40.552 40.800 0.005 0.000 0.966 308 D HN 0.077 nan 8.370 nan 0.000 0.456 309 R N 0.712 121.204 120.500 -0.013 0.000 2.081 309 R HA -0.058 4.253 4.340 -0.048 0.000 0.235 309 R C 2.126 178.398 176.300 -0.047 0.000 1.131 309 R CA 0.787 56.864 56.100 -0.040 0.000 0.960 309 R CB -0.754 29.513 30.300 -0.054 0.000 0.856 309 R HN 0.039 nan 8.270 nan 0.000 0.436 310 V N 1.401 121.295 119.914 -0.035 0.000 2.343 310 V HA -0.225 3.866 4.120 -0.048 0.000 0.247 310 V C 1.758 177.839 176.094 -0.021 0.000 1.051 310 V CA 2.014 64.293 62.300 -0.034 0.000 1.036 310 V CB -0.597 31.210 31.823 -0.025 0.000 0.654 310 V HN 0.381 nan 8.190 nan 0.000 0.451 311 N N 0.090 118.783 118.700 -0.012 0.000 2.244 311 N HA -0.136 4.575 4.740 -0.048 0.000 0.183 311 N C 1.811 177.333 175.510 0.019 0.000 1.016 311 N CA 1.140 54.190 53.050 -0.000 0.000 0.866 311 N CB -0.149 38.332 38.487 -0.011 0.000 0.980 311 N HN 0.618 nan 8.380 nan 0.000 0.430 312 E N 0.491 120.693 120.200 0.004 0.000 2.150 312 E HA -0.045 4.276 4.350 -0.048 0.000 0.193 312 E C 1.879 178.495 176.600 0.027 0.000 0.985 312 E CA 0.524 56.939 56.400 0.024 0.000 0.814 312 E CB -0.019 29.675 29.700 -0.010 0.000 0.752 312 E HN 0.302 nan 8.360 nan 0.000 0.466 313 L N 0.742 121.956 121.223 -0.015 0.000 2.156 313 L HA -0.130 4.181 4.340 -0.048 0.000 0.208 313 L C 2.224 179.084 176.870 -0.017 0.000 1.095 313 L CA 1.036 55.854 54.840 -0.037 0.000 0.770 313 L CB -0.154 41.865 42.059 -0.066 0.000 0.914 313 L HN 0.008 nan 8.230 nan 0.000 0.439 314 K N -1.069 119.335 120.400 0.006 0.000 2.103 314 K HA -0.188 4.103 4.320 -0.048 0.000 0.204 314 K C 2.091 178.715 176.600 0.040 0.000 1.052 314 K CA 1.101 57.396 56.287 0.013 0.000 0.945 314 K CB -0.165 32.346 32.500 0.019 0.000 0.722 314 K HN 0.221 nan 8.250 nan 0.000 0.443 315 H N 0.240 119.291 119.070 -0.032 0.000 2.395 315 H HA 0.075 4.602 4.556 -0.048 0.000 0.299 315 H C 0.088 175.399 175.328 -0.028 0.000 1.070 315 H CA 1.020 57.052 56.048 -0.027 0.000 1.356 315 H CB 0.315 30.062 29.762 -0.025 0.000 1.401 315 H HN -0.068 nan 8.280 nan 0.000 0.524 316 S N -0.247 115.401 115.700 -0.087 0.000 2.594 316 S HA 0.122 4.564 4.470 -0.048 0.000 0.322 316 S C 0.290 174.837 174.600 -0.088 0.000 1.085 316 S CA -0.690 57.428 58.200 -0.138 0.000 1.116 316 S CB 0.821 63.981 63.200 -0.067 0.000 0.979 316 S HN 0.445 nan 8.310 nan 0.000 0.465 317 D N 3.713 124.057 120.400 -0.094 0.000 2.218 317 D HA -0.095 4.516 4.640 -0.048 0.000 0.204 317 D C 1.651 177.916 176.300 -0.059 0.000 0.976 317 D CA 1.219 55.178 54.000 -0.068 0.000 0.853 317 D CB 0.194 40.956 40.800 -0.062 0.000 0.939 317 D HN 0.426 nan 8.370 nan 0.000 0.481 318 V N 0.407 120.284 119.914 -0.061 0.000 2.358 318 V HA -0.181 3.910 4.120 -0.048 0.000 0.246 318 V C 2.470 178.536 176.094 -0.048 0.000 1.047 318 V CA 1.380 63.651 62.300 -0.047 0.000 1.035 318 V CB -0.535 31.263 31.823 -0.043 0.000 0.658 318 V HN 0.281 nan 8.190 nan 0.000 0.452 319 L N 0.429 121.619 121.223 -0.054 0.000 2.046 319 L HA -0.169 4.142 4.340 -0.048 0.000 0.208 319 L C 2.549 179.368 176.870 -0.085 0.000 1.077 319 L CA 2.139 56.941 54.840 -0.064 0.000 0.747 319 L CB -0.717 41.305 42.059 -0.061 0.000 0.896 319 L HN 0.200 nan 8.230 nan 0.000 0.432 320 R N -0.333 120.120 120.500 -0.080 0.000 2.070 320 R HA -0.185 4.127 4.340 -0.048 0.000 0.233 320 R C 2.343 178.597 176.300 -0.077 0.000 1.137 320 R CA 1.934 57.982 56.100 -0.088 0.000 0.945 320 R CB -0.181 30.077 30.300 -0.070 0.000 0.845 320 R HN 0.377 nan 8.270 nan 0.000 0.430 321 K N 0.129 120.495 120.400 -0.057 0.000 2.097 321 K HA -0.199 4.092 4.320 -0.048 0.000 0.206 321 K C 2.078 178.656 176.600 -0.038 0.000 1.049 321 K CA 1.605 57.866 56.287 -0.044 0.000 0.933 321 K CB -0.100 32.383 32.500 -0.029 0.000 0.717 321 K HN 0.361 nan 8.250 nan 0.000 0.442 322 E N 1.023 121.202 120.200 -0.036 0.000 2.051 322 E HA -0.182 4.139 4.350 -0.048 0.000 0.192 322 E C 2.013 178.614 176.600 0.001 0.000 0.991 322 E CA 1.097 57.487 56.400 -0.016 0.000 0.799 322 E CB 0.047 29.736 29.700 -0.019 0.000 0.748 322 E HN 0.223 nan 8.360 nan 0.000 0.449 323 M N 0.367 119.944 119.600 -0.039 0.000 2.175 323 M HA -0.134 4.318 4.480 -0.048 0.000 0.264 323 M C 2.379 178.742 176.300 0.106 0.000 1.063 323 M CA 1.074 56.377 55.300 0.006 0.000 1.119 323 M CB -0.110 32.290 32.600 -0.334 0.000 1.377 323 M HN 0.224 nan 8.290 nan 0.000 0.415 324 L N -1.004 120.187 121.223 -0.053 0.000 2.046 324 L HA -0.220 4.091 4.340 -0.048 0.000 0.208 324 L C 2.743 179.435 176.870 -0.296 0.000 1.077 324 L CA 1.239 55.944 54.840 -0.224 0.000 0.747 324 L CB -0.621 41.301 42.059 -0.228 0.000 0.896 324 L HN 0.319 nan 8.230 nan 0.000 0.432 325 S N 0.085 115.724 115.700 -0.101 0.000 2.382 325 S HA -0.159 4.282 4.470 -0.048 0.000 0.228 325 S C 1.935 176.547 174.600 0.020 0.000 1.027 325 S CA 1.145 59.336 58.200 -0.016 0.000 0.991 325 S CB -0.194 63.017 63.200 0.020 0.000 0.823 325 S HN 0.292 nan 8.310 nan 0.000 0.469 326 I N 1.831 122.432 120.570 0.051 0.000 2.202 326 I HA -0.235 3.907 4.170 -0.048 0.000 0.242 326 I C 2.792 178.897 176.117 -0.020 0.000 1.091 326 I CA 1.650 62.989 61.300 0.066 0.000 1.368 326 I CB -0.512 37.599 38.000 0.186 0.000 1.058 326 I HN 0.563 nan 8.210 nan 0.000 0.410 327 Q N 0.131 119.899 119.800 -0.054 0.000 2.167 327 Q HA -0.225 4.087 4.340 -0.048 0.000 0.202 327 Q C 1.972 177.999 176.000 0.044 0.000 0.970 327 Q CA 1.407 57.127 55.803 -0.138 0.000 0.855 327 Q CB -0.373 28.284 28.738 -0.135 0.000 0.911 327 Q HN 0.498 nan 8.270 nan 0.000 0.438 328 H N 0.883 119.964 119.070 0.019 0.000 2.423 328 H HA -0.050 4.477 4.556 -0.048 0.000 0.297 328 H C 1.376 176.716 175.328 0.019 0.000 1.075 328 H CA 1.490 57.558 56.048 0.034 0.000 1.342 328 H CB -0.308 29.480 29.762 0.044 0.000 1.395 328 H HN 0.589 nan 8.280 nan 0.000 0.530 329 D N 0.122 120.600 120.400 0.131 0.000 2.097 329 D HA -0.112 4.499 4.640 -0.048 0.000 0.197 329 D C 2.060 178.382 176.300 0.037 0.000 0.984 329 D CA 0.747 54.788 54.000 0.068 0.000 0.826 329 D CB 0.010 40.839 40.800 0.047 0.000 0.973 329 D HN 0.063 nan 8.370 nan 0.000 0.460 330 I N 0.802 121.382 120.570 0.017 0.000 2.315 330 I HA -0.155 3.986 4.170 -0.048 0.000 0.248 330 I C 2.480 178.619 176.117 0.037 0.000 1.117 330 I CA 0.710 62.012 61.300 0.004 0.000 1.404 330 I CB -1.055 36.913 38.000 -0.053 0.000 1.071 330 I HN 0.301 nan 8.210 nan 0.000 0.419 331 L N 0.913 122.174 121.223 0.064 0.000 2.017 331 L HA -0.245 4.066 4.340 -0.048 0.000 0.208 331 L C 2.102 178.931 176.870 -0.069 0.000 1.073 331 L CA 1.795 56.675 54.840 0.067 0.000 0.745 331 L CB -0.378 41.746 42.059 0.107 0.000 0.894 331 L HN 0.275 nan 8.230 nan 0.000 0.432 332 N N -0.613 118.062 118.700 -0.042 0.000 2.223 332 N HA -0.205 4.506 4.740 -0.048 0.000 0.185 332 N C 1.636 177.104 175.510 -0.071 0.000 1.016 332 N CA 1.059 54.063 53.050 -0.077 0.000 0.863 332 N CB 0.018 38.492 38.487 -0.021 0.000 0.983 332 N HN 0.326 nan 8.380 nan 0.000 0.429 333 K N -0.089 120.291 120.400 -0.034 0.000 2.147 333 K HA -0.046 4.245 4.320 -0.048 0.000 0.205 333 K C 1.700 178.277 176.600 -0.038 0.000 1.049 333 K CA 1.130 57.404 56.287 -0.021 0.000 0.936 333 K CB 0.021 32.523 32.500 0.002 0.000 0.722 333 K HN 0.163 nan 8.250 nan 0.000 0.446 334 T N 0.438 114.949 114.554 -0.071 0.000 2.896 334 T HA -0.007 4.315 4.350 -0.048 0.000 0.263 334 T C 1.645 176.238 174.700 -0.178 0.000 1.050 334 T CA 0.722 62.751 62.100 -0.118 0.000 1.140 334 T CB 0.029 68.788 68.868 -0.182 0.000 0.877 334 T HN 0.192 nan 8.240 nan 0.000 0.457 335 R N 1.148 121.489 120.500 -0.265 0.000 2.189 335 R HA 0.111 4.422 4.340 -0.048 0.000 0.223 335 R C 2.538 178.783 176.300 -0.093 0.000 1.092 335 R CA 0.965 56.909 56.100 -0.260 0.000 0.989 335 R CB -0.273 29.790 30.300 -0.395 0.000 0.876 335 R HN 0.292 nan 8.270 nan 0.000 0.457 336 A N 1.222 123.997 122.820 -0.075 0.000 2.172 336 A HA -0.100 4.191 4.320 -0.048 0.000 0.216 336 A C 1.270 178.841 177.584 -0.021 0.000 1.154 336 A CA 0.980 52.993 52.037 -0.039 0.000 0.701 336 A CB 0.006 18.990 19.000 -0.027 0.000 0.789 336 A HN 0.173 nan 8.150 nan 0.000 0.465 337 K N -0.383 120.009 120.400 -0.013 0.000 2.493 337 K HA 0.132 4.423 4.320 -0.048 0.000 0.207 337 K C 1.297 177.885 176.600 -0.020 0.000 1.033 337 K CA -0.078 56.212 56.287 0.005 0.000 1.161 337 K CB 0.331 32.850 32.500 0.031 0.000 0.873 337 K HN 0.436 nan 8.250 nan 0.000 0.491 338 K N 1.673 122.018 120.400 -0.092 0.000 2.074 338 K HA -0.207 4.084 4.320 -0.048 0.000 0.209 338 K C 1.979 178.537 176.600 -0.070 0.000 1.048 338 K CA 1.546 57.665 56.287 -0.280 0.000 0.926 338 K CB -0.063 32.309 32.500 -0.213 0.000 0.713 338 K HN 0.215 nan 8.250 nan 0.000 0.444 339 A N 1.199 124.009 122.820 -0.017 0.000 1.883 339 A HA -0.218 4.073 4.320 -0.048 0.000 0.217 339 A C 1.873 179.483 177.584 0.045 0.000 1.186 339 A CA 2.058 54.105 52.037 0.016 0.000 0.624 339 A CB -0.576 18.429 19.000 0.008 0.000 0.822 339 A HN 0.443 nan 8.150 nan 0.000 0.444 340 E N -1.470 118.765 120.200 0.058 0.000 2.110 340 E HA -0.188 4.133 4.350 -0.048 0.000 0.193 340 E C 1.567 178.249 176.600 0.138 0.000 0.988 340 E CA 1.248 57.695 56.400 0.079 0.000 0.804 340 E CB -0.371 29.377 29.700 0.080 0.000 0.745 340 E HN 0.840 nan 8.360 nan 0.000 0.458 341 W N 1.668 122.940 121.300 -0.047 0.000 2.355 341 W HA -0.195 4.455 4.660 -0.017 0.000 0.309 341 W C 1.930 178.528 176.519 0.131 0.000 1.206 341 W CA 1.762 59.117 57.345 0.018 0.000 1.284 341 W CB -0.128 29.189 29.460 -0.238 0.000 1.145 341 W HN 0.054 nan 8.180 nan 0.000 0.502 342 Q N -0.294 119.603 119.800 0.162 0.000 2.084 342 Q HA -0.224 4.087 4.340 -0.048 0.000 0.202 342 Q C 1.784 177.746 176.000 -0.063 0.000 0.978 342 Q CA 1.773 57.581 55.803 0.008 0.000 0.844 342 Q CB -0.501 28.283 28.738 0.077 0.000 0.898 342 Q HN 0.227 nan 8.270 nan 0.000 0.426 343 D N 0.400 120.783 120.400 -0.029 0.000 2.144 343 D HA -0.119 4.492 4.640 -0.048 0.000 0.199 343 D C 1.743 177.971 176.300 -0.121 0.000 0.984 343 D CA 1.286 55.250 54.000 -0.061 0.000 0.834 343 D CB -0.093 40.692 40.800 -0.026 0.000 0.955 343 D HN 0.266 nan 8.370 nan 0.000 0.465 344 A N 0.237 123.000 122.820 -0.095 0.000 1.930 344 A HA -0.135 4.156 4.320 -0.048 0.000 0.217 344 A C 2.027 179.299 177.584 -0.519 0.000 1.175 344 A CA 0.703 52.660 52.037 -0.135 0.000 0.627 344 A CB -0.788 18.287 19.000 0.125 0.000 0.815 344 A HN 0.233 nan 8.150 nan 0.000 0.443 345 F N 0.862 120.251 119.950 -0.936 0.000 2.113 345 F HA -0.091 4.463 4.527 0.045 0.000 0.297 345 F C 2.081 177.438 175.800 -0.737 0.000 1.103 345 F CA 1.984 59.158 58.000 -1.377 0.000 1.248 345 F CB -0.225 38.039 39.000 -1.228 0.000 0.999 345 F HN 0.106 nan 8.300 nan 0.000 0.475 346 K N 0.255 120.355 120.400 -0.500 0.000 2.063 346 K HA -0.249 4.042 4.320 -0.048 0.000 0.208 346 K C 2.202 178.526 176.600 -0.460 0.000 1.048 346 K CA 1.814 57.837 56.287 -0.442 0.000 0.928 346 K CB -0.289 32.086 32.500 -0.207 0.000 0.713 346 K HN 0.245 nan 8.250 nan 0.000 0.442 347 K N 0.791 120.964 120.400 -0.379 0.000 2.097 347 K HA -0.100 4.192 4.320 -0.048 0.000 0.205 347 K C 2.080 178.475 176.600 -0.341 0.000 1.050 347 K CA 1.110 57.225 56.287 -0.286 0.000 0.938 347 K CB -0.065 32.320 32.500 -0.192 0.000 0.718 347 K HN 0.131 nan 8.250 nan 0.000 0.442 348 A N 1.608 124.127 122.820 -0.503 0.000 1.972 348 A HA -0.098 4.194 4.320 -0.048 0.000 0.219 348 A C 1.817 179.111 177.584 -0.482 0.000 1.169 348 A CA 1.465 53.221 52.037 -0.468 0.000 0.635 348 A CB -0.656 17.955 19.000 -0.648 0.000 0.810 348 A HN 0.563 nan 8.150 nan 0.000 0.446 349 I N -5.002 115.104 120.570 -0.773 0.000 3.864 349 I HA 0.220 4.361 4.170 -0.048 0.000 0.326 349 I C -0.844 174.881 176.117 -0.652 0.000 1.444 349 I CA -0.152 60.537 61.300 -1.017 0.000 1.195 349 I CB -0.224 37.036 38.000 -1.234 0.000 1.124 349 I HN 0.010 nan 8.210 nan 0.000 0.407 350 D N 1.762 121.966 120.400 -0.327 0.000 2.723 350 D HA -0.144 4.467 4.640 -0.048 0.000 0.236 350 D C -0.118 176.082 176.300 -0.167 0.000 1.138 350 D CA 0.803 54.708 54.000 -0.160 0.000 0.676 350 D CB -1.102 39.693 40.800 -0.008 0.000 1.069 350 D HN 0.490 nan 8.370 nan 0.000 0.430 351 L N 0.000 121.092 121.223 -0.218 0.000 2.949 351 L HA 0.000 4.311 4.340 -0.048 0.000 0.249 351 L CA 0.000 54.742 54.840 -0.164 0.000 0.813 351 L CB 0.000 41.944 42.059 -0.191 0.000 0.961 351 L HN 0.000 nan 8.230 nan 0.000 0.502