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 1jix_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 0.059 0.000 1.140 1 M CA 0.000 55.319 55.300 0.031 0.000 0.988 1 M CB 0.000 32.608 32.600 0.013 0.000 1.302 2 K N 5.230 125.686 120.400 0.094 0.000 2.358 2 K HA 0.812 5.113 4.320 -0.032 0.000 0.260 2 K C -1.001 175.777 176.600 0.296 0.000 0.956 2 K CA -0.488 55.900 56.287 0.169 0.000 0.834 2 K CB 1.963 34.516 32.500 0.089 0.000 1.102 2 K HN 0.668 nan 8.250 nan 0.000 0.431 3 I N 2.031 122.767 120.570 0.277 0.000 2.460 3 I HA 0.503 4.654 4.170 -0.032 0.000 0.298 3 I C -0.350 175.822 176.117 0.093 0.000 0.989 3 I CA -0.918 60.495 61.300 0.189 0.000 1.173 3 I CB 1.965 40.019 38.000 0.090 0.000 1.338 3 I HN 0.607 nan 8.210 nan 0.000 0.456 4 A N 7.036 129.759 122.820 -0.161 0.000 2.343 4 A HA 0.804 5.105 4.320 -0.032 0.000 0.316 4 A C -1.018 176.470 177.584 -0.161 0.000 1.104 4 A CA -0.502 51.265 52.037 -0.450 0.000 0.768 4 A CB 1.355 19.740 19.000 -1.025 0.000 1.213 4 A HN 0.740 nan 8.150 nan 0.000 0.456 5 I N 3.625 124.141 120.570 -0.089 0.000 2.545 5 I HA 0.766 4.917 4.170 -0.032 0.000 0.292 5 I C -0.958 175.146 176.117 -0.021 0.000 1.040 5 I CA -1.218 60.076 61.300 -0.009 0.000 1.068 5 I CB 1.436 39.462 38.000 0.043 0.000 1.251 5 I HN 0.771 nan 8.210 nan 0.000 0.424 6 I N 4.210 124.804 120.570 0.040 0.000 3.095 6 I HA 0.527 4.678 4.170 -0.032 0.000 0.310 6 I C -1.728 174.444 176.117 0.092 0.000 1.196 6 I CA -0.870 60.469 61.300 0.064 0.000 0.985 6 I CB 2.190 40.314 38.000 0.207 0.000 1.250 6 I HN 0.486 nan 8.210 nan 0.000 0.446 7 N N 3.909 122.666 118.700 0.095 0.000 2.419 7 N HA 0.298 5.019 4.740 -0.032 0.000 0.277 7 N C 0.087 175.698 175.510 0.168 0.000 1.006 7 N CA -0.523 52.589 53.050 0.104 0.000 0.923 7 N CB 2.127 40.651 38.487 0.063 0.000 1.140 7 N HN 0.978 nan 8.380 nan 0.000 0.488 8 M N 2.552 122.265 119.600 0.188 0.000 2.557 8 M HA 0.082 4.543 4.480 -0.032 0.000 0.259 8 M C 0.731 177.133 176.300 0.170 0.000 1.086 8 M CA 1.246 56.680 55.300 0.223 0.000 1.096 8 M CB 0.213 33.008 32.600 0.325 0.000 1.424 8 M HN 0.676 nan 8.290 nan 0.000 0.488 9 G N -0.198 108.685 108.800 0.139 0.000 4.750 9 G HA2 0.204 4.145 3.960 -0.032 0.000 0.266 9 G HA3 0.204 4.145 3.960 -0.032 0.000 0.266 9 G C -1.238 173.715 174.900 0.089 0.000 1.000 9 G CA -0.525 44.634 45.100 0.099 0.000 0.776 9 G HN 0.401 nan 8.290 nan 0.000 0.357 10 N N 0.328 119.084 118.700 0.093 0.000 2.264 10 N HA 0.335 5.056 4.740 -0.032 0.000 0.288 10 N C -1.102 174.442 175.510 0.057 0.000 1.094 10 N CA -0.825 52.267 53.050 0.070 0.000 0.817 10 N CB 1.462 39.985 38.487 0.060 0.000 1.604 10 N HN 0.032 nan 8.380 nan 0.000 0.473 11 N N 0.346 119.071 118.700 0.041 0.000 2.479 11 N HA 0.237 4.958 4.740 -0.032 0.000 0.257 11 N C -1.330 174.164 175.510 -0.027 0.000 1.232 11 N CA 0.013 53.071 53.050 0.012 0.000 0.920 11 N CB 0.640 39.134 38.487 0.011 0.000 1.105 11 N HN 0.245 nan 8.380 nan 0.000 0.444 12 V N 4.955 124.826 119.914 -0.071 0.000 2.444 12 V HA 0.409 4.509 4.120 -0.032 0.000 0.294 12 V C 0.716 176.744 176.094 -0.110 0.000 1.022 12 V CA -0.336 61.898 62.300 -0.110 0.000 0.850 12 V CB 1.001 32.733 31.823 -0.151 0.000 0.992 12 V HN 0.703 nan 8.190 nan 0.000 0.426 13 I N 2.970 123.484 120.570 -0.094 0.000 3.680 13 I HA 0.266 4.417 4.170 -0.032 0.000 0.261 13 I C 0.576 176.689 176.117 -0.006 0.000 1.121 13 I CA 0.120 61.389 61.300 -0.051 0.000 1.429 13 I CB 0.880 38.859 38.000 -0.034 0.000 1.719 13 I HN 0.765 nan 8.210 nan 0.000 0.413 14 N N -0.194 118.473 118.700 -0.054 0.000 3.621 14 N HA 0.263 4.984 4.740 -0.032 0.000 0.345 14 N C -0.523 174.834 175.510 -0.256 0.000 1.646 14 N CA -0.563 52.459 53.050 -0.046 0.000 0.731 14 N CB 0.162 38.730 38.487 0.135 0.000 2.435 14 N HN -0.124 nan 8.380 nan 0.000 0.613 15 F N -0.032 119.929 119.950 0.018 0.000 2.645 15 F HA 0.460 4.967 4.527 -0.032 0.000 0.300 15 F C 1.349 177.167 175.800 0.030 0.000 1.115 15 F CA -0.279 57.718 58.000 -0.005 0.000 1.355 15 F CB 0.099 39.078 39.000 -0.034 0.000 1.026 15 F HN 0.275 nan 8.300 nan 0.000 0.536 16 K N 0.012 120.496 120.400 0.141 0.000 2.432 16 K HA 0.022 4.323 4.320 -0.032 0.000 0.196 16 K C 0.735 177.389 176.600 0.090 0.000 1.038 16 K CA 0.835 57.188 56.287 0.110 0.000 0.986 16 K CB -0.028 32.519 32.500 0.078 0.000 0.782 16 K HN 0.255 nan 8.250 nan 0.000 0.485 17 T N -3.603 110.993 114.554 0.069 0.000 2.900 17 T HA 0.269 4.600 4.350 -0.032 0.000 0.295 17 T C 1.125 175.870 174.700 0.075 0.000 1.044 17 T CA -1.005 61.134 62.100 0.064 0.000 0.995 17 T CB 1.986 70.876 68.868 0.037 0.000 1.072 17 T HN -0.255 nan 8.240 nan 0.000 0.473 18 V N 2.106 122.079 119.914 0.098 0.000 2.270 18 V HA -0.009 4.092 4.120 -0.032 0.000 0.245 18 V C -0.675 175.481 176.094 0.103 0.000 1.043 18 V CA 1.341 63.716 62.300 0.125 0.000 1.014 18 V CB -1.574 30.327 31.823 0.130 0.000 0.645 18 V HN 0.709 nan 8.190 nan 0.000 0.447 19 P HA -0.158 nan 4.420 nan 0.000 0.216 19 P C 2.121 179.428 177.300 0.012 0.000 1.150 19 P CA 2.048 65.186 63.100 0.063 0.000 0.837 19 P CB -0.066 31.671 31.700 0.061 0.000 0.786 20 S N -1.301 114.381 115.700 -0.031 0.000 2.355 20 S HA -0.132 4.319 4.470 -0.032 0.000 0.222 20 S C 2.112 176.566 174.600 -0.244 0.000 1.031 20 S CA 1.806 59.928 58.200 -0.130 0.000 0.993 20 S CB -1.021 62.097 63.200 -0.136 0.000 0.859 20 S HN 0.025 nan 8.310 nan 0.000 0.453 21 S N 1.368 116.957 115.700 -0.186 0.000 2.359 21 S HA -0.141 4.310 4.470 -0.032 0.000 0.224 21 S C 1.782 176.401 174.600 0.032 0.000 1.035 21 S CA 1.642 59.716 58.200 -0.210 0.000 1.018 21 S CB -0.540 62.796 63.200 0.226 0.000 0.876 21 S HN 0.647 nan 8.310 nan 0.000 0.448 22 E N 0.415 120.716 120.200 0.169 0.000 2.085 22 E HA -0.123 4.208 4.350 -0.032 0.000 0.194 22 E C 2.162 178.767 176.600 0.009 0.000 0.994 22 E CA 1.579 58.102 56.400 0.204 0.000 0.801 22 E CB -0.351 29.474 29.700 0.207 0.000 0.743 22 E HN 0.448 nan 8.360 nan 0.000 0.453 23 T N 1.215 115.740 114.554 -0.047 0.000 2.821 23 T HA -0.080 4.251 4.350 -0.032 0.000 0.267 23 T C 1.982 176.609 174.700 -0.123 0.000 1.046 23 T CA 0.808 62.858 62.100 -0.082 0.000 1.139 23 T CB -0.119 68.696 68.868 -0.089 0.000 0.871 23 T HN 0.109 nan 8.240 nan 0.000 0.454 24 I N -0.360 120.053 120.570 -0.261 0.000 2.353 24 I HA -0.117 4.034 4.170 -0.032 0.000 0.248 24 I C 2.124 178.164 176.117 -0.128 0.000 1.119 24 I CA 1.211 62.302 61.300 -0.349 0.000 1.417 24 I CB -0.345 37.101 38.000 -0.923 0.000 1.078 24 I HN 0.166 nan 8.210 nan 0.000 0.421 25 Y N 0.874 121.102 120.300 -0.119 0.000 2.181 25 Y HA -0.202 4.328 4.550 -0.034 0.000 0.288 25 Y C 2.382 178.115 175.900 -0.279 0.000 1.146 25 Y CA 1.426 59.461 58.100 -0.108 0.000 1.164 25 Y CB -0.506 37.877 38.460 -0.128 0.000 0.982 25 Y HN 0.062 nan 8.280 nan 0.000 0.515 26 L N -1.708 119.385 121.223 -0.218 0.000 2.056 26 L HA -0.229 4.092 4.340 -0.032 0.000 0.207 26 L C 2.334 179.152 176.870 -0.088 0.000 1.078 26 L CA 1.331 56.027 54.840 -0.241 0.000 0.749 26 L CB -0.690 41.245 42.059 -0.207 0.000 0.901 26 L HN 0.227 nan 8.230 nan 0.000 0.433 27 F N 1.055 120.918 119.950 -0.145 0.000 2.095 27 F HA -0.249 4.257 4.527 -0.035 0.000 0.298 27 F C 2.391 178.154 175.800 -0.062 0.000 1.104 27 F CA 1.687 59.627 58.000 -0.100 0.000 1.232 27 F CB -0.231 38.696 39.000 -0.122 0.000 0.987 27 F HN -0.146 nan 8.300 nan 0.000 0.475 28 K N -0.062 120.150 120.400 -0.313 0.000 2.057 28 K HA -0.126 4.175 4.320 -0.032 0.000 0.206 28 K C 2.187 178.664 176.600 -0.206 0.000 1.050 28 K CA 1.432 57.512 56.287 -0.346 0.000 0.935 28 K CB -0.732 31.734 32.500 -0.056 0.000 0.715 28 K HN 0.287 nan 8.250 nan 0.000 0.439 29 V N 1.577 121.437 119.914 -0.089 0.000 2.515 29 V HA -0.175 3.926 4.120 -0.032 0.000 0.250 29 V C 1.858 177.899 176.094 -0.088 0.000 1.058 29 V CA 1.386 63.679 62.300 -0.012 0.000 1.064 29 V CB -0.174 31.720 31.823 0.118 0.000 0.675 29 V HN 0.262 nan 8.190 nan 0.000 0.461 30 I N -0.600 119.860 120.570 -0.183 0.000 2.353 30 I HA -0.158 3.993 4.170 -0.032 0.000 0.248 30 I C 2.511 178.545 176.117 -0.139 0.000 1.119 30 I CA 1.538 62.736 61.300 -0.170 0.000 1.417 30 I CB -0.329 37.597 38.000 -0.123 0.000 1.078 30 I HN 0.244 nan 8.210 nan 0.000 0.421 31 S N 0.269 115.819 115.700 -0.249 0.000 2.383 31 S HA -0.167 4.284 4.470 -0.032 0.000 0.227 31 S C 1.759 176.278 174.600 -0.134 0.000 1.026 31 S CA 1.115 59.170 58.200 -0.241 0.000 0.981 31 S CB -0.240 62.680 63.200 -0.467 0.000 0.818 31 S HN 0.450 nan 8.310 nan 0.000 0.472 32 E N 1.160 121.292 120.200 -0.112 0.000 2.409 32 E HA -0.048 4.283 4.350 -0.032 0.000 0.198 32 E C 1.433 178.022 176.600 -0.019 0.000 1.024 32 E CA 0.669 57.040 56.400 -0.047 0.000 0.861 32 E CB -0.206 29.484 29.700 -0.016 0.000 0.788 32 E HN 0.687 nan 8.360 nan 0.000 0.521 33 M N -2.562 117.025 119.600 -0.022 0.000 2.551 33 M HA 0.392 4.853 4.480 -0.032 0.000 0.252 33 M C 0.896 177.190 176.300 -0.010 0.000 1.219 33 M CA 0.450 55.748 55.300 -0.003 0.000 0.978 33 M CB 0.508 33.113 32.600 0.008 0.000 1.533 33 M HN 0.006 nan 8.290 nan 0.000 0.474 34 G N 1.635 110.423 108.800 -0.019 0.000 2.136 34 G HA2 -0.201 3.740 3.960 -0.032 0.000 0.242 34 G HA3 -0.201 3.740 3.960 -0.032 0.000 0.242 34 G C -0.262 174.632 174.900 -0.011 0.000 0.989 34 G CA 0.015 45.107 45.100 -0.014 0.000 0.682 34 G HN 0.530 nan 8.290 nan 0.000 0.522 35 L N 0.150 121.364 121.223 -0.014 0.000 2.360 35 L HA 0.476 4.797 4.340 -0.032 0.000 0.271 35 L C 0.439 177.316 176.870 0.011 0.000 1.057 35 L CA -1.149 53.692 54.840 0.001 0.000 0.803 35 L CB 1.269 43.335 42.059 0.012 0.000 1.207 35 L HN 0.119 nan 8.230 nan 0.000 0.445 36 N N 2.252 120.977 118.700 0.041 0.000 2.437 36 N HA 0.275 4.996 4.740 -0.032 0.000 0.243 36 N C -1.430 174.156 175.510 0.126 0.000 1.041 36 N CA 0.022 53.118 53.050 0.077 0.000 0.940 36 N CB 1.330 39.865 38.487 0.080 0.000 1.133 36 N HN 0.368 nan 8.380 nan 0.000 0.506 37 V N 3.039 123.046 119.914 0.155 0.000 2.876 37 V HA 0.531 4.632 4.120 -0.032 0.000 0.312 37 V C -1.412 174.896 176.094 0.358 0.000 1.085 37 V CA -0.729 61.704 62.300 0.222 0.000 0.945 37 V CB 2.220 34.148 31.823 0.174 0.000 1.017 37 V HN 0.532 nan 8.190 nan 0.000 0.428 38 D N 4.689 125.235 120.400 0.244 0.000 2.481 38 D HA 0.542 5.163 4.640 -0.032 0.000 0.244 38 D C -0.562 175.706 176.300 -0.053 0.000 1.057 38 D CA -0.024 54.055 54.000 0.130 0.000 0.848 38 D CB 2.470 43.361 40.800 0.151 0.000 1.388 38 D HN 0.510 nan 8.370 nan 0.000 0.475 39 I N 2.161 122.590 120.570 -0.236 0.000 2.353 39 I HA 0.265 4.415 4.170 -0.032 0.000 0.293 39 I C -0.231 175.703 176.117 -0.304 0.000 0.992 39 I CA -0.687 60.444 61.300 -0.280 0.000 1.268 39 I CB 1.065 38.816 38.000 -0.414 0.000 1.387 39 I HN 0.063 nan 8.210 nan 0.000 0.478 40 I N 5.205 125.569 120.570 -0.344 0.000 2.378 40 I HA 0.443 4.594 4.170 -0.032 0.000 0.291 40 I C 0.171 175.762 176.117 -0.876 0.000 0.992 40 I CA 0.008 60.967 61.300 -0.569 0.000 1.154 40 I CB 1.168 38.808 38.000 -0.600 0.000 1.315 40 I HN 0.543 nan 8.210 nan 0.000 0.448 41 S N 4.221 119.293 115.700 -1.047 0.000 2.911 41 S HA 0.608 5.059 4.470 -0.032 0.000 0.319 41 S C 1.078 175.040 174.600 -1.063 0.000 1.154 41 S CA -0.579 57.014 58.200 -1.012 0.000 0.857 41 S CB 1.006 63.946 63.200 -0.433 0.000 1.279 41 S HN 0.537 nan 8.310 nan 0.000 0.593 42 L N 0.616 121.604 121.223 -0.391 0.000 2.046 42 L HA 0.074 4.394 4.340 -0.032 0.000 0.208 42 L C 0.614 177.413 176.870 -0.118 0.000 1.077 42 L CA 1.353 56.141 54.840 -0.088 0.000 0.747 42 L CB -0.307 41.772 42.059 0.033 0.000 0.896 42 L HN 0.443 nan 8.230 nan 0.000 0.432 43 K N -1.204 119.103 120.400 -0.156 0.000 2.439 43 K HA 0.318 4.619 4.320 -0.032 0.000 0.260 43 K C -0.818 175.696 176.600 -0.144 0.000 1.032 43 K CA -1.033 55.185 56.287 -0.115 0.000 0.882 43 K CB 1.185 33.646 32.500 -0.066 0.000 1.420 43 K HN -0.154 nan 8.250 nan 0.000 0.455 44 N N 0.267 118.902 118.700 -0.107 0.000 2.482 44 N HA 0.331 5.052 4.740 -0.032 0.000 0.260 44 N C -0.135 175.311 175.510 -0.107 0.000 1.236 44 N CA 0.355 53.340 53.050 -0.108 0.000 0.938 44 N CB 1.317 39.759 38.487 -0.075 0.000 1.128 44 N HN 0.766 nan 8.380 nan 0.000 0.448 45 G N -1.156 107.571 108.800 -0.123 0.000 2.554 45 G HA2 0.248 4.189 3.960 -0.032 0.000 0.306 45 G HA3 0.248 4.189 3.960 -0.032 0.000 0.306 45 G C 0.632 175.427 174.900 -0.175 0.000 1.320 45 G CA -0.558 44.464 45.100 -0.129 0.000 0.800 45 G HN 0.238 nan 8.290 nan 0.000 0.481 46 V N -0.426 119.342 119.914 -0.243 0.000 2.282 46 V HA -0.167 3.934 4.120 -0.032 0.000 0.249 46 V C 1.985 177.789 176.094 -0.484 0.000 1.057 46 V CA 2.042 64.092 62.300 -0.417 0.000 1.032 46 V CB -0.705 30.725 31.823 -0.656 0.000 0.645 46 V HN 0.601 nan 8.190 nan 0.000 0.447 47 Y N -0.098 120.088 120.300 -0.190 0.000 2.467 47 Y HA 0.275 4.806 4.550 -0.031 0.000 0.250 47 Y C 1.115 176.753 175.900 -0.437 0.000 1.155 47 Y CA 0.096 57.989 58.100 -0.345 0.000 1.249 47 Y CB -0.036 38.184 38.460 -0.400 0.000 1.146 47 Y HN 0.392 nan 8.280 nan 0.000 0.524 48 T N -2.271 112.168 114.554 -0.192 0.000 2.916 48 T HA 0.655 4.986 4.350 -0.032 0.000 0.292 48 T C -0.710 173.872 174.700 -0.196 0.000 1.064 48 T CA -1.047 60.912 62.100 -0.235 0.000 1.011 48 T CB 2.883 71.601 68.868 -0.249 0.000 1.152 48 T HN -0.096 nan 8.240 nan 0.000 0.510 49 K N 0.555 120.825 120.400 -0.217 0.000 2.281 49 K HA 0.658 4.959 4.320 -0.032 0.000 0.242 49 K C -0.398 176.044 176.600 -0.263 0.000 0.971 49 K CA -0.909 55.280 56.287 -0.163 0.000 0.834 49 K CB 2.094 34.548 32.500 -0.077 0.000 1.181 49 K HN 0.645 nan 8.250 nan 0.000 0.435 50 S N 0.576 116.159 115.700 -0.194 0.000 2.585 50 S HA 0.201 4.652 4.470 -0.032 0.000 0.277 50 S C 0.830 175.307 174.600 -0.205 0.000 1.241 50 S CA -0.535 57.523 58.200 -0.237 0.000 1.041 50 S CB 0.227 63.368 63.200 -0.097 0.000 0.987 50 S HN 0.476 nan 8.310 nan 0.000 0.512 51 F N 2.017 121.842 119.950 -0.208 0.000 2.161 51 F HA -0.070 4.436 4.527 -0.036 0.000 0.300 51 F C 2.014 177.807 175.800 -0.013 0.000 1.089 51 F CA 1.232 59.055 58.000 -0.296 0.000 1.282 51 F CB -0.374 38.454 39.000 -0.286 0.000 1.010 51 F HN 0.530 nan 8.300 nan 0.000 0.485 52 D N -0.360 120.158 120.400 0.197 0.000 2.363 52 D HA -0.064 4.557 4.640 -0.032 0.000 0.226 52 D C 1.253 177.626 176.300 0.123 0.000 1.020 52 D CA 0.670 54.765 54.000 0.158 0.000 0.892 52 D CB -0.263 40.606 40.800 0.113 0.000 0.900 52 D HN 0.458 nan 8.370 nan 0.000 0.531 53 E N -0.141 120.123 120.200 0.107 0.000 2.583 53 E HA 0.120 4.451 4.350 -0.032 0.000 0.213 53 E C 0.065 176.740 176.600 0.124 0.000 0.989 53 E CA -0.118 56.336 56.400 0.089 0.000 0.991 53 E CB 1.488 31.215 29.700 0.044 0.000 1.040 53 E HN 0.065 nan 8.360 nan 0.000 0.481 54 V N -2.314 117.722 119.914 0.203 0.000 3.078 54 V HA 0.489 4.590 4.120 -0.032 0.000 0.311 54 V C -1.115 175.193 176.094 0.356 0.000 1.138 54 V CA -1.185 61.278 62.300 0.273 0.000 1.007 54 V CB 2.394 34.441 31.823 0.373 0.000 1.045 54 V HN -0.158 nan 8.190 nan 0.000 0.432 55 D N 1.906 122.475 120.400 0.280 0.000 2.373 55 D HA 0.274 4.895 4.640 -0.032 0.000 0.227 55 D C 0.822 177.292 176.300 0.283 0.000 1.091 55 D CA 0.017 54.153 54.000 0.227 0.000 0.840 55 D CB 1.972 42.839 40.800 0.111 0.000 1.060 55 D HN 0.536 nan 8.370 nan 0.000 0.502 56 V N 5.008 125.034 119.914 0.186 0.000 2.453 56 V HA -0.218 3.883 4.120 -0.032 0.000 0.252 56 V C 1.394 177.665 176.094 0.296 0.000 1.068 56 V CA 1.616 63.919 62.300 0.005 0.000 1.070 56 V CB -0.305 30.993 31.823 -0.875 0.000 0.664 56 V HN 0.543 nan 8.190 nan 0.000 0.461 57 N N 0.165 118.984 118.700 0.199 0.000 2.449 57 N HA -0.034 4.687 4.740 -0.032 0.000 0.191 57 N C 0.784 176.361 175.510 0.111 0.000 1.161 57 N CA 0.658 53.815 53.050 0.178 0.000 0.863 57 N CB -0.009 38.499 38.487 0.035 0.000 0.980 57 N HN 0.561 nan 8.380 nan 0.000 0.458 58 D N -0.468 119.965 120.400 0.054 0.000 2.349 58 D HA 0.000 4.621 4.640 -0.032 0.000 0.215 58 D C -0.144 176.008 176.300 -0.247 0.000 1.016 58 D CA 0.394 54.312 54.000 -0.138 0.000 0.870 58 D CB 0.221 40.864 40.800 -0.260 0.000 0.917 58 D HN 0.216 nan 8.370 nan 0.000 0.524 59 Y N 0.738 121.131 120.300 0.154 0.000 2.387 59 Y HA 0.183 4.711 4.550 -0.038 0.000 0.330 59 Y C 1.465 177.493 175.900 0.212 0.000 1.133 59 Y CA -0.688 57.504 58.100 0.153 0.000 1.152 59 Y CB 1.239 39.771 38.460 0.119 0.000 1.215 59 Y HN -0.233 nan 8.280 nan 0.000 0.466 60 D N 1.307 121.884 120.400 0.294 0.000 2.305 60 D HA 0.031 4.652 4.640 -0.032 0.000 0.206 60 D C 0.178 176.652 176.300 0.289 0.000 0.974 60 D CA 0.944 55.082 54.000 0.230 0.000 0.871 60 D CB 0.536 41.410 40.800 0.124 0.000 0.947 60 D HN 0.356 nan 8.370 nan 0.000 0.516 61 R N 0.639 121.301 120.500 0.271 0.000 2.604 61 R HA 0.412 4.733 4.340 -0.032 0.000 0.281 61 R C -1.309 175.035 176.300 0.074 0.000 1.020 61 R CA -0.838 55.394 56.100 0.219 0.000 0.899 61 R CB 2.174 32.486 30.300 0.020 0.000 1.205 61 R HN -0.035 nan 8.270 nan 0.000 0.450 62 L N 4.085 125.301 121.223 -0.012 0.000 2.319 62 L HA 0.575 4.896 4.340 -0.032 0.000 0.281 62 L C -0.942 175.949 176.870 0.035 0.000 1.005 62 L CA -0.309 54.391 54.840 -0.233 0.000 0.828 62 L CB 1.087 42.652 42.059 -0.822 0.000 1.227 62 L HN 0.572 nan 8.230 nan 0.000 0.415 63 I N 5.617 126.211 120.570 0.041 0.000 2.377 63 I HA 0.492 4.643 4.170 -0.032 0.000 0.293 63 I C -0.774 175.402 176.117 0.099 0.000 0.987 63 I CA -0.897 60.469 61.300 0.112 0.000 1.185 63 I CB 1.904 39.961 38.000 0.096 0.000 1.341 63 I HN 0.246 nan 8.210 nan 0.000 0.455 64 V N 6.927 126.917 119.914 0.127 0.000 2.444 64 V HA 0.292 4.393 4.120 -0.032 0.000 0.294 64 V C 0.039 176.140 176.094 0.012 0.000 1.022 64 V CA -0.773 61.604 62.300 0.129 0.000 0.850 64 V CB 1.957 33.934 31.823 0.256 0.000 0.992 64 V HN 0.383 nan 8.190 nan 0.000 0.426 65 V N 5.896 125.822 119.914 0.020 0.000 2.555 65 V HA 0.155 4.256 4.120 -0.032 0.000 0.286 65 V C 0.827 176.876 176.094 -0.075 0.000 1.044 65 V CA -0.474 61.810 62.300 -0.027 0.000 1.026 65 V CB 0.832 32.676 31.823 0.035 0.000 0.981 65 V HN 1.084 nan 8.190 nan 0.000 0.480 66 N N 3.601 122.170 118.700 -0.219 0.000 2.416 66 N HA 0.285 5.006 4.740 -0.032 0.000 0.246 66 N C -0.226 175.381 175.510 0.161 0.000 1.260 66 N CA -0.136 52.860 53.050 -0.090 0.000 0.897 66 N CB 0.675 39.200 38.487 0.063 0.000 1.110 66 N HN 0.762 nan 8.380 nan 0.000 0.439 67 S N -0.040 115.823 115.700 0.272 0.000 2.588 67 S HA 0.288 4.739 4.470 -0.032 0.000 0.269 67 S C -0.765 173.951 174.600 0.193 0.000 1.157 67 S CA -1.101 57.220 58.200 0.202 0.000 0.824 67 S CB 1.278 64.575 63.200 0.161 0.000 1.126 67 S HN 0.705 nan 8.310 nan 0.000 0.464 68 S N -0.066 115.713 115.700 0.132 0.000 2.603 68 S HA 0.521 4.972 4.470 -0.032 0.000 0.268 68 S C 0.790 175.393 174.600 0.004 0.000 1.317 68 S CA -0.390 57.862 58.200 0.087 0.000 1.012 68 S CB -0.142 63.121 63.200 0.105 0.000 0.926 68 S HN 1.184 nan 8.310 nan 0.000 0.539 69 I N 0.247 120.764 120.570 -0.088 0.000 3.947 69 I HA 0.454 4.605 4.170 -0.032 0.000 0.327 69 I C -0.227 175.574 176.117 -0.527 0.000 1.519 69 I CA -0.807 60.334 61.300 -0.264 0.000 1.122 69 I CB -0.057 37.828 38.000 -0.192 0.000 1.146 69 I HN 0.261 nan 8.210 nan 0.000 0.442 70 N N 2.087 120.585 118.700 -0.336 0.000 2.518 70 N HA 0.276 4.997 4.740 -0.032 0.000 0.266 70 N C -1.140 173.958 175.510 -0.686 0.000 1.196 70 N CA 0.429 53.203 53.050 -0.459 0.000 0.947 70 N CB 0.786 39.112 38.487 -0.268 0.000 1.098 70 N HN 0.112 nan 8.380 nan 0.000 0.450 71 F N 1.813 121.499 119.950 -0.440 0.000 2.436 71 F HA 0.498 5.006 4.527 -0.032 0.000 0.340 71 F C -0.208 175.282 175.800 -0.517 0.000 1.113 71 F CA -0.597 57.266 58.000 -0.227 0.000 1.022 71 F CB 0.754 39.800 39.000 0.078 0.000 1.128 71 F HN 0.234 nan 8.300 nan 0.000 0.466 72 F N 0.709 120.821 119.950 0.269 0.000 2.588 72 F HA 0.751 5.259 4.527 -0.033 0.000 0.310 72 F C 0.584 176.481 175.800 0.161 0.000 1.082 72 F CA -0.883 57.223 58.000 0.177 0.000 0.929 72 F CB 1.634 40.698 39.000 0.107 0.000 1.254 72 F HN 0.767 nan 8.300 nan 0.000 0.455 73 G N 1.102 110.091 108.800 0.314 0.000 2.488 73 G HA2 0.107 4.048 3.960 -0.032 0.000 0.237 73 G HA3 0.107 4.048 3.960 -0.032 0.000 0.237 73 G C 0.501 175.508 174.900 0.180 0.000 1.209 73 G CA -0.083 45.142 45.100 0.210 0.000 0.929 73 G HN 1.283 nan 8.290 nan 0.000 0.578 74 G N 0.496 109.373 108.800 0.128 0.000 2.543 74 G HA2 0.514 4.455 3.960 -0.032 0.000 0.221 74 G HA3 0.514 4.455 3.960 -0.032 0.000 0.221 74 G C 0.802 175.708 174.900 0.010 0.000 1.902 74 G CA 0.874 46.035 45.100 0.101 0.000 0.838 74 G HN 1.472 nan 8.290 nan 0.000 0.650 75 K N 1.729 122.095 120.400 -0.058 0.000 2.527 75 K HA 0.162 4.463 4.320 -0.032 0.000 0.278 75 K C -2.594 173.772 176.600 -0.390 0.000 0.981 75 K CA -0.628 55.537 56.287 -0.203 0.000 1.009 75 K CB 0.127 32.559 32.500 -0.112 0.000 0.895 75 K HN 0.002 nan 8.250 nan 0.000 0.493 76 P HA -0.048 nan 4.420 nan 0.000 0.264 76 P C -0.940 176.134 177.300 -0.378 0.000 1.193 76 P CA -0.130 62.316 63.100 -1.090 0.000 0.763 76 P CB 0.381 31.348 31.700 -1.221 0.000 0.810 77 N N 3.367 122.011 118.700 -0.094 0.000 2.448 77 N HA 0.042 4.763 4.740 -0.032 0.000 0.250 77 N C 0.924 176.500 175.510 0.110 0.000 1.136 77 N CA 0.188 53.308 53.050 0.116 0.000 0.953 77 N CB -0.115 38.538 38.487 0.277 0.000 1.251 77 N HN 0.351 nan 8.380 nan 0.000 0.502 78 L N 2.257 123.512 121.223 0.053 0.000 2.265 78 L HA -0.126 4.195 4.340 -0.032 0.000 0.215 78 L C 2.172 179.111 176.870 0.114 0.000 1.117 78 L CA 0.891 55.781 54.840 0.082 0.000 0.782 78 L CB -0.359 41.746 42.059 0.077 0.000 0.914 78 L HN 0.526 nan 8.230 nan 0.000 0.441 79 A N 0.570 123.461 122.820 0.118 0.000 1.933 79 A HA -0.176 4.125 4.320 -0.032 0.000 0.218 79 A C 2.192 179.852 177.584 0.127 0.000 1.175 79 A CA 1.565 53.684 52.037 0.137 0.000 0.628 79 A CB -0.439 18.626 19.000 0.108 0.000 0.814 79 A HN 0.362 nan 8.150 nan 0.000 0.444 80 I N -0.825 119.813 120.570 0.113 0.000 2.235 80 I HA -0.155 3.995 4.170 -0.032 0.000 0.241 80 I C 2.358 178.540 176.117 0.109 0.000 1.085 80 I CA 0.798 62.156 61.300 0.096 0.000 1.378 80 I CB -0.361 37.653 38.000 0.023 0.000 1.076 80 I HN 0.244 nan 8.210 nan 0.000 0.415 81 L N 0.060 121.363 121.223 0.132 0.000 2.012 81 L HA -0.209 4.112 4.340 -0.032 0.000 0.210 81 L C 2.653 179.535 176.870 0.020 0.000 1.073 81 L CA 1.381 56.245 54.840 0.041 0.000 0.748 81 L CB -0.616 41.380 42.059 -0.105 0.000 0.891 81 L HN 0.170 nan 8.230 nan 0.000 0.431 82 S N -0.328 115.362 115.700 -0.016 0.000 2.402 82 S HA -0.099 4.352 4.470 -0.032 0.000 0.229 82 S C 2.170 176.414 174.600 -0.594 0.000 1.021 82 S CA 1.017 59.093 58.200 -0.206 0.000 0.974 82 S CB -0.234 62.892 63.200 -0.125 0.000 0.800 82 S HN 0.484 nan 8.310 nan 0.000 0.484 83 A N 1.523 124.088 122.820 -0.425 0.000 1.898 83 A HA -0.119 4.182 4.320 -0.032 0.000 0.216 83 A C 2.117 179.668 177.584 -0.056 0.000 1.181 83 A CA 1.082 52.917 52.037 -0.336 0.000 0.620 83 A CB -0.492 18.534 19.000 0.043 0.000 0.819 83 A HN 0.472 nan 8.150 nan 0.000 0.442 84 Q N -0.441 119.375 119.800 0.027 0.000 2.172 84 Q HA -0.115 4.206 4.340 -0.032 0.000 0.200 84 Q C 1.948 178.000 176.000 0.086 0.000 0.964 84 Q CA 1.257 57.124 55.803 0.107 0.000 0.855 84 Q CB -0.147 28.671 28.738 0.134 0.000 0.918 84 Q HN 0.651 nan 8.270 nan 0.000 0.444 85 K N 0.058 120.488 120.400 0.050 0.000 2.057 85 K HA -0.136 4.165 4.320 -0.032 0.000 0.207 85 K C 1.851 178.506 176.600 0.091 0.000 1.049 85 K CA 1.017 57.348 56.287 0.074 0.000 0.931 85 K CB -0.167 32.386 32.500 0.088 0.000 0.714 85 K HN 0.058 nan 8.250 nan 0.000 0.440 86 F N 1.657 121.517 119.950 -0.150 0.000 2.102 86 F HA -0.163 4.344 4.527 -0.032 0.000 0.298 86 F C 2.092 177.901 175.800 0.014 0.000 1.105 86 F CA 1.525 59.468 58.000 -0.095 0.000 1.239 86 F CB -0.141 38.699 39.000 -0.266 0.000 0.991 86 F HN -0.072 nan 8.300 nan 0.000 0.474 87 M N -0.329 119.335 119.600 0.107 0.000 2.117 87 M HA -0.170 4.291 4.480 -0.032 0.000 0.262 87 M C 2.365 178.694 176.300 0.048 0.000 1.065 87 M CA 1.681 57.014 55.300 0.055 0.000 1.114 87 M CB -0.714 31.961 32.600 0.126 0.000 1.361 87 M HN 0.231 nan 8.290 nan 0.000 0.408 88 A N 0.410 123.263 122.820 0.056 0.000 2.070 88 A HA -0.151 4.150 4.320 -0.032 0.000 0.220 88 A C 2.016 179.609 177.584 0.014 0.000 1.159 88 A CA 1.501 53.562 52.037 0.040 0.000 0.656 88 A CB -0.473 18.551 19.000 0.039 0.000 0.800 88 A HN 0.473 nan 8.150 nan 0.000 0.453 89 K N -2.039 118.361 120.400 -0.001 0.000 2.361 89 K HA 0.045 4.346 4.320 -0.032 0.000 0.196 89 K C -0.028 176.569 176.600 -0.006 0.000 1.039 89 K CA -0.120 56.157 56.287 -0.016 0.000 1.001 89 K CB 0.008 32.492 32.500 -0.026 0.000 0.795 89 K HN 0.490 nan 8.250 nan 0.000 0.495 90 Y N 2.450 122.656 120.300 -0.157 0.000 2.442 90 Y HA -0.055 4.464 4.550 -0.051 0.000 0.330 90 Y C 0.622 176.467 175.900 -0.092 0.000 1.129 90 Y CA 0.168 58.184 58.100 -0.139 0.000 1.365 90 Y CB 0.650 39.019 38.460 -0.151 0.000 1.233 90 Y HN -0.164 nan 8.280 nan 0.000 0.529 91 K N 2.707 122.787 120.400 -0.533 0.000 2.374 91 K HA 0.146 4.447 4.320 -0.032 0.000 0.196 91 K C 0.332 176.638 176.600 -0.491 0.000 1.023 91 K CA 0.054 56.099 56.287 -0.403 0.000 1.103 91 K CB 0.533 32.867 32.500 -0.278 0.000 0.848 91 K HN 0.443 nan 8.250 nan 0.000 0.528 92 S N 0.488 115.665 115.700 -0.871 0.000 2.823 92 S HA 0.301 4.752 4.470 -0.032 0.000 0.316 92 S C -1.012 173.497 174.600 -0.151 0.000 1.116 92 S CA -0.814 57.096 58.200 -0.483 0.000 0.911 92 S CB 1.035 63.964 63.200 -0.452 0.000 1.276 92 S HN 0.073 nan 8.310 nan 0.000 0.565 93 K N 1.161 121.527 120.400 -0.056 0.000 2.350 93 K HA 0.343 4.644 4.320 -0.032 0.000 0.279 93 K C -0.917 175.600 176.600 -0.139 0.000 1.027 93 K CA 0.059 56.250 56.287 -0.160 0.000 0.969 93 K CB 0.160 32.468 32.500 -0.320 0.000 0.954 93 K HN 0.467 nan 8.250 nan 0.000 0.474 94 I N 4.692 125.101 120.570 -0.269 0.000 2.377 94 I HA 0.163 4.314 4.170 -0.032 0.000 0.293 94 I C -0.885 174.983 176.117 -0.415 0.000 0.987 94 I CA -0.941 60.226 61.300 -0.222 0.000 1.185 94 I CB 1.008 38.915 38.000 -0.154 0.000 1.341 94 I HN 0.550 nan 8.210 nan 0.000 0.455 95 Y N 5.657 125.937 120.300 -0.035 0.000 2.385 95 Y HA 0.264 4.718 4.550 -0.159 0.000 0.341 95 Y C -0.420 175.518 175.900 0.063 0.000 0.965 95 Y CA -0.521 57.564 58.100 -0.026 0.000 1.180 95 Y CB 0.610 39.030 38.460 -0.067 0.000 1.139 95 Y HN 0.384 nan 8.280 nan 0.000 0.502 96 Y N 4.596 124.909 120.300 0.021 0.000 2.367 96 Y HA 0.422 4.948 4.550 -0.041 0.000 0.342 96 Y C -0.596 175.423 175.900 0.199 0.000 0.979 96 Y CA -1.118 57.034 58.100 0.087 0.000 1.161 96 Y CB 0.530 38.995 38.460 0.009 0.000 1.155 96 Y HN 0.506 nan 8.280 nan 0.000 0.503 97 L N 7.753 128.933 121.223 -0.073 0.000 2.342 97 L HA 0.126 4.447 4.340 -0.032 0.000 0.285 97 L C -0.637 176.277 176.870 0.075 0.000 1.095 97 L CA -0.211 54.674 54.840 0.075 0.000 0.843 97 L CB -0.108 42.015 42.059 0.106 0.000 1.201 97 L HN 0.577 nan 8.230 nan 0.000 0.445 98 F N 3.573 123.598 119.950 0.126 0.000 2.384 98 F HA 0.197 4.702 4.527 -0.036 0.000 0.359 98 F C 1.296 177.291 175.800 0.325 0.000 1.143 98 F CA -0.959 57.212 58.000 0.285 0.000 1.216 98 F CB 0.578 39.869 39.000 0.486 0.000 1.512 98 F HN 0.485 nan 8.300 nan 0.000 0.573 99 T N -0.632 114.044 114.554 0.205 0.000 3.022 99 T HA 0.140 4.471 4.350 -0.032 0.000 0.250 99 T C 0.092 174.904 174.700 0.187 0.000 1.060 99 T CA 0.009 62.223 62.100 0.191 0.000 1.013 99 T CB 0.004 69.000 68.868 0.213 0.000 0.982 99 T HN 0.360 nan 8.240 nan 0.000 0.508 100 D N 0.292 120.734 120.400 0.070 0.000 2.620 100 D HA 0.293 4.914 4.640 -0.032 0.000 0.252 100 D C 0.679 176.942 176.300 -0.061 0.000 1.207 100 D CA -0.755 53.298 54.000 0.089 0.000 0.884 100 D CB 1.844 42.742 40.800 0.163 0.000 1.262 100 D HN -0.011 nan 8.370 nan 0.000 0.552 101 I N 4.223 124.746 120.570 -0.078 0.000 2.399 101 I HA -0.205 3.946 4.170 -0.032 0.000 0.254 101 I C 1.860 178.111 176.117 0.222 0.000 1.146 101 I CA 1.552 62.849 61.300 -0.004 0.000 1.412 101 I CB 0.097 38.081 38.000 -0.027 0.000 1.076 101 I HN 0.371 nan 8.210 nan 0.000 0.432 102 R N -0.297 120.287 120.500 0.139 0.000 2.323 102 R HA 0.150 4.471 4.340 -0.032 0.000 0.198 102 R C 0.449 176.885 176.300 0.226 0.000 0.988 102 R CA 0.426 56.612 56.100 0.144 0.000 1.041 102 R CB -0.146 30.193 30.300 0.066 0.000 0.926 102 R HN 0.321 nan 8.270 nan 0.000 0.476 103 L N 2.245 123.693 121.223 0.375 0.000 3.030 103 L HA 0.333 4.654 4.340 -0.032 0.000 0.252 103 L C -2.195 175.042 176.870 0.611 0.000 1.316 103 L CA -1.829 53.261 54.840 0.418 0.000 0.975 103 L CB 0.306 42.589 42.059 0.373 0.000 1.357 103 L HN -0.146 nan 8.230 nan 0.000 0.534 104 P HA -0.060 nan 4.420 nan 0.000 0.272 104 P C -0.255 177.010 177.300 -0.059 0.000 1.230 104 P CA -0.289 62.746 63.100 -0.108 0.000 0.788 104 P CB 0.821 32.101 31.700 -0.700 0.000 0.949 105 F N 1.781 121.532 119.950 -0.333 0.000 2.572 105 F HA 0.288 4.804 4.527 -0.019 0.000 0.370 105 F C 0.288 175.962 175.800 -0.210 0.000 1.103 105 F CA 0.968 58.644 58.000 -0.538 0.000 1.286 105 F CB 0.314 38.768 39.000 -0.909 0.000 1.105 105 F HN 0.285 nan 8.300 nan 0.000 0.583 106 S N 4.325 119.246 115.700 -1.298 0.000 2.556 106 S HA 0.365 4.816 4.470 -0.032 0.000 0.271 106 S C -1.436 172.592 174.600 -0.953 0.000 1.135 106 S CA -0.947 56.708 58.200 -0.909 0.000 0.858 106 S CB 1.308 64.272 63.200 -0.393 0.000 1.114 106 S HN 0.670 nan 8.310 nan 0.000 0.468 107 Q N 1.887 121.383 119.800 -0.507 0.000 2.288 107 Q HA 0.231 4.551 4.340 -0.032 0.000 0.254 107 Q C 1.146 177.110 176.000 -0.061 0.000 0.932 107 Q CA -0.009 55.679 55.803 -0.192 0.000 0.902 107 Q CB 1.538 30.275 28.738 -0.001 0.000 1.203 107 Q HN 0.846 nan 8.270 nan 0.000 0.415 108 S N 1.872 117.602 115.700 0.050 0.000 2.446 108 S HA -0.086 4.365 4.470 -0.032 0.000 0.225 108 S C 1.388 176.114 174.600 0.211 0.000 1.016 108 S CA -0.174 58.114 58.200 0.146 0.000 0.943 108 S CB -0.300 63.038 63.200 0.229 0.000 0.786 108 S HN 0.799 nan 8.310 nan 0.000 0.508 109 W N 3.205 124.512 121.300 0.011 0.000 2.302 109 W HA -0.140 4.500 4.660 -0.032 0.000 0.320 109 W C -1.599 174.901 176.519 -0.033 0.000 1.241 109 W CA 1.835 59.174 57.345 -0.010 0.000 1.264 109 W CB -1.372 28.089 29.460 0.002 0.000 1.154 109 W HN 0.314 nan 8.180 nan 0.000 0.483 110 P HA -0.178 nan 4.420 nan 0.000 0.217 110 P C 0.617 177.748 177.300 -0.282 0.000 1.148 110 P CA 2.286 65.224 63.100 -0.270 0.000 0.828 110 P CB -0.413 31.225 31.700 -0.103 0.000 0.783 111 N N -1.678 116.930 118.700 -0.154 0.000 2.398 111 N HA 0.020 4.741 4.740 -0.032 0.000 0.188 111 N C 0.988 176.378 175.510 -0.200 0.000 1.122 111 N CA -0.083 52.910 53.050 -0.095 0.000 0.866 111 N CB 0.206 38.739 38.487 0.077 0.000 0.970 111 N HN 0.020 nan 8.380 nan 0.000 0.462 112 V N 1.577 121.266 119.914 -0.375 0.000 2.806 112 V HA -0.112 3.989 4.120 -0.032 0.000 0.239 112 V C 2.086 177.696 176.094 -0.808 0.000 1.113 112 V CA 0.798 62.711 62.300 -0.646 0.000 1.137 112 V CB -0.114 31.497 31.823 -0.353 0.000 0.865 112 V HN 0.258 nan 8.190 nan 0.000 0.482 113 K N 0.951 120.718 120.400 -1.055 0.000 2.293 113 K HA -0.233 4.068 4.320 -0.032 0.000 0.204 113 K C 1.224 177.481 176.600 -0.572 0.000 1.045 113 K CA 2.187 57.847 56.287 -1.045 0.000 0.933 113 K CB -0.379 31.297 32.500 -1.374 0.000 0.736 113 K HN 0.426 nan 8.250 nan 0.000 0.463 114 N N 0.262 118.656 118.700 -0.510 0.000 2.236 114 N HA 0.047 4.768 4.740 -0.032 0.000 0.196 114 N C -0.127 175.156 175.510 -0.379 0.000 1.114 114 N CA 0.023 52.859 53.050 -0.357 0.000 0.859 114 N CB 0.284 38.604 38.487 -0.278 0.000 0.982 114 N HN 0.119 nan 8.380 nan 0.000 0.493 115 R N 1.551 121.699 120.500 -0.586 0.000 2.679 115 R HA 0.125 4.446 4.340 -0.032 0.000 0.269 115 R C -1.205 174.764 176.300 -0.553 0.000 1.076 115 R CA -1.177 54.476 56.100 -0.745 0.000 1.160 115 R CB -0.093 29.249 30.300 -1.597 0.000 1.054 115 R HN 0.045 nan 8.270 nan 0.000 0.507 116 P HA -0.102 nan 4.420 nan 0.000 0.223 116 P C 0.632 177.993 177.300 0.103 0.000 1.151 116 P CA 1.298 64.357 63.100 -0.068 0.000 0.787 116 P CB 0.055 31.783 31.700 0.047 0.000 0.788 117 W N -1.581 119.749 121.300 0.050 0.000 3.330 117 W HA 0.624 5.264 4.660 -0.033 0.000 0.348 117 W C 1.090 177.525 176.519 -0.139 0.000 1.205 117 W CA 0.021 57.343 57.345 -0.038 0.000 1.841 117 W CB -1.231 28.174 29.460 -0.091 0.000 1.084 117 W HN -0.128 nan 8.180 nan 0.000 0.665 118 A N 2.147 124.827 122.820 -0.233 0.000 1.986 118 A HA -0.303 3.998 4.320 -0.032 0.000 0.220 118 A C 1.809 179.468 177.584 0.125 0.000 1.171 118 A CA 2.009 53.951 52.037 -0.158 0.000 0.640 118 A CB -1.485 17.357 19.000 -0.263 0.000 0.811 118 A HN 0.543 nan 8.150 nan 0.000 0.451 119 Y N -0.827 119.547 120.300 0.124 0.000 2.465 119 Y HA 0.002 4.533 4.550 -0.031 0.000 0.289 119 Y C 1.443 177.426 175.900 0.139 0.000 1.150 119 Y CA 0.994 59.171 58.100 0.129 0.000 1.293 119 Y CB -0.801 37.706 38.460 0.080 0.000 0.977 119 Y HN 0.173 nan 8.280 nan 0.000 0.556 120 L N -1.051 119.909 121.223 -0.438 0.000 2.478 120 L HA 0.017 4.338 4.340 -0.032 0.000 0.223 120 L C -0.251 176.371 176.870 -0.413 0.000 1.140 120 L CA 0.394 54.978 54.840 -0.426 0.000 0.842 120 L CB -0.294 41.493 42.059 -0.454 0.000 0.953 120 L HN 0.215 nan 8.230 nan 0.000 0.452 121 Y N -1.273 119.080 120.300 0.089 0.000 2.665 121 Y HA 0.491 5.022 4.550 -0.032 0.000 0.336 121 Y C 0.464 176.440 175.900 0.127 0.000 1.085 121 Y CA -1.239 56.941 58.100 0.134 0.000 1.096 121 Y CB 1.696 40.297 38.460 0.236 0.000 1.301 121 Y HN -0.228 nan 8.280 nan 0.000 0.493 122 T N -3.616 110.996 114.554 0.097 0.000 2.901 122 T HA 0.300 4.631 4.350 -0.032 0.000 0.293 122 T C 0.464 174.644 174.700 -0.866 0.000 1.084 122 T CA -0.793 61.150 62.100 -0.261 0.000 1.008 122 T CB 2.012 70.790 68.868 -0.149 0.000 1.170 122 T HN 0.803 nan 8.240 nan 0.000 0.509 123 E N 0.397 119.768 120.200 -1.381 0.000 2.051 123 E HA -0.215 4.116 4.350 -0.032 0.000 0.192 123 E C 1.737 177.926 176.600 -0.686 0.000 0.991 123 E CA 1.452 56.861 56.400 -1.651 0.000 0.799 123 E CB -0.044 28.925 29.700 -1.217 0.000 0.748 123 E HN 0.853 nan 8.360 nan 0.000 0.449 124 E N 0.436 120.392 120.200 -0.406 0.000 2.160 124 E HA -0.266 4.064 4.350 -0.032 0.000 0.195 124 E C 1.976 178.484 176.600 -0.152 0.000 0.991 124 E CA 1.361 57.634 56.400 -0.213 0.000 0.810 124 E CB -0.019 29.597 29.700 -0.140 0.000 0.742 124 E HN 0.338 nan 8.360 nan 0.000 0.466 125 E N -0.128 119.979 120.200 -0.155 0.000 2.107 125 E HA -0.127 4.204 4.350 -0.032 0.000 0.191 125 E C 1.930 178.526 176.600 -0.007 0.000 0.982 125 E CA 0.777 57.150 56.400 -0.044 0.000 0.809 125 E CB 0.139 29.849 29.700 0.016 0.000 0.756 125 E HN 0.332 nan 8.360 nan 0.000 0.459 126 L N 0.409 121.596 121.223 -0.061 0.000 2.515 126 L HA 0.170 4.490 4.340 -0.032 0.000 0.223 126 L C 0.506 177.395 176.870 0.031 0.000 1.079 126 L CA -0.472 54.384 54.840 0.027 0.000 0.857 126 L CB 0.371 42.498 42.059 0.112 0.000 1.050 126 L HN 0.157 nan 8.230 nan 0.000 0.476 127 L N 1.937 123.124 121.223 -0.060 0.000 2.500 127 L HA 0.131 4.452 4.340 -0.032 0.000 0.272 127 L C -0.087 176.807 176.870 0.041 0.000 1.149 127 L CA 0.520 55.358 54.840 -0.003 0.000 0.897 127 L CB 0.009 42.021 42.059 -0.079 0.000 1.178 127 L HN -0.033 nan 8.230 nan 0.000 0.473 128 I N 6.477 127.115 120.570 0.115 0.000 2.301 128 I HA 0.143 4.294 4.170 -0.032 0.000 0.292 128 I C 0.876 177.033 176.117 0.067 0.000 1.046 128 I CA -0.032 61.333 61.300 0.108 0.000 1.282 128 I CB 0.442 38.562 38.000 0.200 0.000 1.409 128 I HN 0.672 nan 8.210 nan 0.000 0.484 129 K N 2.729 123.138 120.400 0.014 0.000 2.354 129 K HA 0.178 4.479 4.320 -0.032 0.000 0.194 129 K C 0.675 177.249 176.600 -0.045 0.000 1.038 129 K CA -0.025 56.257 56.287 -0.010 0.000 1.052 129 K CB 0.372 32.861 32.500 -0.019 0.000 0.861 129 K HN 0.465 nan 8.250 nan 0.000 0.535 130 S N 3.092 118.756 115.700 -0.059 0.000 2.573 130 S HA 0.080 4.531 4.470 -0.032 0.000 0.277 130 S C -2.239 172.281 174.600 -0.134 0.000 1.346 130 S CA -0.925 57.221 58.200 -0.090 0.000 1.034 130 S CB 0.355 63.519 63.200 -0.059 0.000 0.879 130 S HN 0.102 nan 8.310 nan 0.000 0.528 131 P HA 0.258 nan 4.420 nan 0.000 0.271 131 P C -0.942 176.198 177.300 -0.266 0.000 1.216 131 P CA 0.035 63.025 63.100 -0.183 0.000 0.776 131 P CB 0.366 31.969 31.700 -0.162 0.000 0.881 132 I N 2.071 122.445 120.570 -0.326 0.000 2.465 132 I HA 0.365 4.516 4.170 -0.032 0.000 0.291 132 I C 0.508 176.355 176.117 -0.450 0.000 1.014 132 I CA -0.865 60.180 61.300 -0.426 0.000 1.093 132 I CB 2.360 40.024 38.000 -0.560 0.000 1.267 132 I HN 0.217 nan 8.210 nan 0.000 0.431 133 K N 5.926 126.055 120.400 -0.452 0.000 2.265 133 K HA 0.549 4.850 4.320 -0.032 0.000 0.267 133 K C -1.379 175.042 176.600 -0.298 0.000 0.994 133 K CA -0.507 55.538 56.287 -0.403 0.000 0.860 133 K CB 1.684 33.986 32.500 -0.330 0.000 1.099 133 K HN 0.397 nan 8.250 nan 0.000 0.448 134 V N 6.660 126.315 119.914 -0.432 0.000 2.406 134 V HA 0.255 4.356 4.120 -0.032 0.000 0.272 134 V C 0.177 176.310 176.094 0.066 0.000 1.043 134 V CA -0.524 61.663 62.300 -0.188 0.000 0.915 134 V CB 0.983 32.542 31.823 -0.441 0.000 0.988 134 V HN 0.707 nan 8.190 nan 0.000 0.466 135 I N 4.575 125.267 120.570 0.202 0.000 2.291 135 I HA 0.221 4.372 4.170 -0.032 0.000 0.290 135 I C 0.581 176.910 176.117 0.353 0.000 1.050 135 I CA 0.255 61.698 61.300 0.237 0.000 1.245 135 I CB 1.258 39.376 38.000 0.196 0.000 1.405 135 I HN 0.586 nan 8.210 nan 0.000 0.478 136 S N 4.406 120.333 115.700 0.379 0.000 2.489 136 S HA 0.087 4.538 4.470 -0.032 0.000 0.277 136 S C 0.817 175.534 174.600 0.195 0.000 1.230 136 S CA -0.495 57.953 58.200 0.413 0.000 1.053 136 S CB 1.290 64.773 63.200 0.472 0.000 0.955 136 S HN 0.641 nan 8.310 nan 0.000 0.488 137 Q N 4.603 124.388 119.800 -0.024 0.000 2.224 137 Q HA 0.146 4.467 4.340 -0.032 0.000 0.203 137 Q C 0.850 176.513 176.000 -0.563 0.000 0.970 137 Q CA 1.322 56.980 55.803 -0.243 0.000 0.865 137 Q CB -0.544 28.038 28.738 -0.262 0.000 0.922 137 Q HN 0.789 nan 8.270 nan 0.000 0.445 138 G N 0.283 108.446 108.800 -1.061 0.000 2.395 138 G HA2 0.377 4.318 3.960 -0.032 0.000 0.283 138 G HA3 0.377 4.318 3.960 -0.032 0.000 0.283 138 G C 0.664 175.428 174.900 -0.226 0.000 1.178 138 G CA -0.168 44.374 45.100 -0.929 0.000 0.837 138 G HN 0.471 nan 8.290 nan 0.000 0.518 139 I N -0.078 120.252 120.570 -0.399 0.000 2.676 139 I HA 0.053 4.204 4.170 -0.032 0.000 0.259 139 I C 0.784 176.781 176.117 -0.200 0.000 1.194 139 I CA 0.090 61.029 61.300 -0.603 0.000 1.473 139 I CB 0.002 37.546 38.000 -0.760 0.000 1.096 139 I HN 0.245 nan 8.210 nan 0.000 0.443 140 N N 2.607 121.264 118.700 -0.073 0.000 2.448 140 N HA 0.168 4.889 4.740 -0.032 0.000 0.250 140 N C 0.677 176.234 175.510 0.077 0.000 1.136 140 N CA 0.082 53.141 53.050 0.014 0.000 0.953 140 N CB 0.850 39.372 38.487 0.059 0.000 1.251 140 N HN 0.391 nan 8.380 nan 0.000 0.502 141 L N 1.623 122.878 121.223 0.054 0.000 2.376 141 L HA -0.065 4.256 4.340 -0.032 0.000 0.219 141 L C 1.232 178.073 176.870 -0.048 0.000 1.133 141 L CA 0.553 55.421 54.840 0.047 0.000 0.816 141 L CB -0.052 42.032 42.059 0.041 0.000 0.933 141 L HN 0.397 nan 8.230 nan 0.000 0.449 142 D N 0.627 121.016 120.400 -0.018 0.000 2.144 142 D HA -0.129 4.492 4.640 -0.032 0.000 0.200 142 D C 2.280 178.593 176.300 0.022 0.000 0.978 142 D CA 1.229 55.208 54.000 -0.034 0.000 0.833 142 D CB 0.113 40.909 40.800 -0.006 0.000 0.961 142 D HN 0.351 nan 8.370 nan 0.000 0.470 143 I N 1.192 121.825 120.570 0.104 0.000 2.315 143 I HA -0.211 3.940 4.170 -0.032 0.000 0.248 143 I C 2.483 178.772 176.117 0.288 0.000 1.117 143 I CA 0.754 62.167 61.300 0.189 0.000 1.404 143 I CB -0.131 38.017 38.000 0.248 0.000 1.071 143 I HN -0.089 nan 8.210 nan 0.000 0.419 144 A N 0.895 123.907 122.820 0.320 0.000 1.897 144 A HA -0.175 4.126 4.320 -0.032 0.000 0.215 144 A C 2.298 180.021 177.584 0.233 0.000 1.181 144 A CA 1.364 53.698 52.037 0.495 0.000 0.620 144 A CB -0.322 19.004 19.000 0.544 0.000 0.821 144 A HN 0.293 nan 8.150 nan 0.000 0.443 145 K N -0.141 120.131 120.400 -0.214 0.000 2.057 145 K HA 0.002 4.303 4.320 -0.032 0.000 0.206 145 K C 2.290 178.886 176.600 -0.008 0.000 1.050 145 K CA 1.022 57.058 56.287 -0.419 0.000 0.935 145 K CB -0.311 31.828 32.500 -0.602 0.000 0.715 145 K HN 0.415 nan 8.250 nan 0.000 0.439 146 A N 1.670 124.510 122.820 0.035 0.000 1.908 146 A HA -0.141 4.160 4.320 -0.032 0.000 0.218 146 A C 2.381 180.027 177.584 0.103 0.000 1.181 146 A CA 1.880 53.958 52.037 0.068 0.000 0.627 146 A CB -0.751 18.291 19.000 0.070 0.000 0.818 146 A HN 0.333 nan 8.150 nan 0.000 0.445 147 A N -1.340 121.576 122.820 0.160 0.000 2.070 147 A HA -0.122 4.179 4.320 -0.032 0.000 0.220 147 A C 1.577 179.102 177.584 -0.099 0.000 1.159 147 A CA 1.797 53.888 52.037 0.089 0.000 0.656 147 A CB -0.627 18.510 19.000 0.228 0.000 0.800 147 A HN 0.692 nan 8.150 nan 0.000 0.453 148 H N -0.996 118.125 119.070 0.084 0.000 2.592 148 H HA 0.137 4.678 4.556 -0.024 0.000 0.279 148 H C 1.564 176.956 175.328 0.107 0.000 1.089 148 H CA 0.442 56.548 56.048 0.097 0.000 1.150 148 H CB 0.300 30.171 29.762 0.182 0.000 1.575 148 H HN 0.695 nan 8.280 nan 0.000 0.547 149 K N 1.550 122.045 120.400 0.158 0.000 2.360 149 K HA -0.162 4.139 4.320 -0.032 0.000 0.201 149 K C 1.298 177.952 176.600 0.090 0.000 1.046 149 K CA 1.376 57.732 56.287 0.114 0.000 0.940 149 K CB -0.066 32.475 32.500 0.069 0.000 0.748 149 K HN 0.357 nan 8.250 nan 0.000 0.465 150 K N 1.290 121.733 120.400 0.072 0.000 2.459 150 K HA 0.038 4.339 4.320 -0.032 0.000 0.193 150 K C 0.292 176.929 176.600 0.062 0.000 1.030 150 K CA 0.341 56.656 56.287 0.045 0.000 1.026 150 K CB 0.203 32.708 32.500 0.008 0.000 0.809 150 K HN 0.126 nan 8.250 nan 0.000 0.504 151 V N 0.093 120.073 119.914 0.111 0.000 2.350 151 V HA 0.231 4.332 4.120 -0.032 0.000 0.285 151 V C 0.096 176.269 176.094 0.132 0.000 1.014 151 V CA -0.887 61.498 62.300 0.141 0.000 0.831 151 V CB 1.566 33.534 31.823 0.242 0.000 1.000 151 V HN -0.025 nan 8.190 nan 0.000 0.433 152 D N 3.895 124.353 120.400 0.097 0.000 2.178 152 D HA -0.144 4.476 4.640 -0.032 0.000 0.202 152 D C 1.489 177.815 176.300 0.043 0.000 0.974 152 D CA 1.825 55.866 54.000 0.069 0.000 0.841 152 D CB 0.118 40.950 40.800 0.052 0.000 0.953 152 D HN 0.848 nan 8.370 nan 0.000 0.478 153 N N 0.729 119.450 118.700 0.035 0.000 2.398 153 N HA -0.052 4.669 4.740 -0.032 0.000 0.188 153 N C 0.181 175.628 175.510 -0.104 0.000 1.122 153 N CA 0.054 53.086 53.050 -0.030 0.000 0.866 153 N CB 0.147 38.611 38.487 -0.038 0.000 0.970 153 N HN -0.072 nan 8.380 nan 0.000 0.462 154 V N 2.991 122.857 119.914 -0.081 0.000 2.338 154 V HA 0.140 4.241 4.120 -0.032 0.000 0.255 154 V C 1.470 177.453 176.094 -0.185 0.000 1.082 154 V CA -0.439 61.726 62.300 -0.226 0.000 0.951 154 V CB 0.007 31.717 31.823 -0.187 0.000 1.102 154 V HN 0.332 nan 8.190 nan 0.000 0.489 155 I N 0.388 120.824 120.570 -0.223 0.000 4.018 155 I HA 0.505 4.656 4.170 -0.032 0.000 0.337 155 I C 0.409 176.456 176.117 -0.116 0.000 1.327 155 I CA 0.115 61.352 61.300 -0.106 0.000 1.100 155 I CB 0.397 38.352 38.000 -0.074 0.000 1.025 155 I HN 0.426 nan 8.210 nan 0.000 0.396 156 E N 0.975 120.973 120.200 -0.337 0.000 2.340 156 E HA 0.620 4.951 4.350 -0.032 0.000 0.273 156 E C -1.733 174.571 176.600 -0.494 0.000 0.891 156 E CA -0.636 55.631 56.400 -0.222 0.000 0.757 156 E CB 2.711 32.314 29.700 -0.161 0.000 1.231 156 E HN 0.046 nan 8.360 nan 0.000 0.439 157 F N 0.962 120.910 119.950 -0.004 0.000 2.561 157 F HA 0.378 4.893 4.527 -0.020 0.000 0.313 157 F C -0.264 175.578 175.800 0.070 0.000 1.126 157 F CA -0.655 57.364 58.000 0.032 0.000 0.918 157 F CB 2.340 41.367 39.000 0.044 0.000 1.199 157 F HN 0.350 nan 8.300 nan 0.000 0.444 158 E N 2.326 122.682 120.200 0.261 0.000 2.304 158 E HA 0.263 4.594 4.350 -0.032 0.000 0.277 158 E C -1.976 174.783 176.600 0.265 0.000 0.898 158 E CA -0.874 55.657 56.400 0.219 0.000 0.764 158 E CB 1.923 31.695 29.700 0.119 0.000 1.216 158 E HN 0.582 nan 8.360 nan 0.000 0.419 159 Y N 5.226 125.624 120.300 0.164 0.000 2.319 159 Y HA 0.533 5.069 4.550 -0.024 0.000 0.328 159 Y C -1.754 174.279 175.900 0.222 0.000 1.133 159 Y CA -0.454 57.736 58.100 0.150 0.000 1.265 159 Y CB 0.655 39.163 38.460 0.080 0.000 1.218 159 Y HN 0.479 nan 8.280 nan 0.000 0.508 160 F N 8.783 128.279 119.950 -0.756 0.000 2.623 160 F HA 0.442 4.973 4.527 0.008 0.000 0.323 160 F C -2.802 172.697 175.800 -0.502 0.000 1.158 160 F CA -2.684 54.878 58.000 -0.729 0.000 1.030 160 F CB 2.129 40.963 39.000 -0.277 0.000 1.280 160 F HN 0.408 nan 8.300 nan 0.000 0.474 161 P HA 0.167 nan 4.420 nan 0.000 0.241 161 P C 1.177 178.307 177.300 -0.283 0.000 1.760 161 P CA 0.387 63.215 63.100 -0.452 0.000 1.081 161 P CB -0.140 31.456 31.700 -0.174 0.000 1.975 162 I N 1.238 121.790 120.570 -0.031 0.000 2.151 162 I HA -0.273 3.878 4.170 -0.032 0.000 0.243 162 I C 2.008 178.382 176.117 0.427 0.000 1.080 162 I CA 1.717 63.248 61.300 0.386 0.000 1.339 162 I CB -0.601 37.646 38.000 0.412 0.000 1.039 162 I HN 0.221 nan 8.210 nan 0.000 0.409 163 E N 0.399 120.711 120.200 0.187 0.000 2.515 163 E HA -0.188 4.143 4.350 -0.032 0.000 0.201 163 E C 1.713 178.129 176.600 -0.308 0.000 1.071 163 E CA 0.173 56.517 56.400 -0.093 0.000 0.880 163 E CB -0.083 29.613 29.700 -0.007 0.000 0.828 163 E HN 0.567 nan 8.360 nan 0.000 0.540 164 Q N -0.379 119.267 119.800 -0.255 0.000 2.472 164 Q HA -0.128 4.192 4.340 -0.032 0.000 0.208 164 Q C 1.407 176.820 176.000 -0.979 0.000 0.958 164 Q CA 0.414 55.672 55.803 -0.908 0.000 0.932 164 Q CB -0.046 28.074 28.738 -1.029 0.000 1.007 164 Q HN 0.570 nan 8.270 nan 0.000 0.508 165 Y N 0.027 120.101 120.300 -0.377 0.000 2.241 165 Y HA -0.244 4.285 4.550 -0.034 0.000 0.286 165 Y C 1.952 177.631 175.900 -0.370 0.000 1.166 165 Y CA 1.283 59.209 58.100 -0.288 0.000 1.203 165 Y CB -0.596 37.913 38.460 0.082 0.000 0.977 165 Y HN -0.117 nan 8.280 nan 0.000 0.529 166 K N 1.828 121.860 120.400 -0.613 0.000 2.032 166 K HA -0.188 4.113 4.320 -0.032 0.000 0.209 166 K C 1.947 178.347 176.600 -0.333 0.000 1.048 166 K CA 2.416 58.448 56.287 -0.426 0.000 0.927 166 K CB -0.501 31.729 32.500 -0.450 0.000 0.712 166 K HN 0.723 nan 8.250 nan 0.000 0.441 167 I N -2.572 117.555 120.570 -0.738 0.000 3.428 167 I HA -0.005 4.145 4.170 -0.032 0.000 0.286 167 I C 0.864 176.353 176.117 -1.047 0.000 1.287 167 I CA 0.610 61.272 61.300 -1.064 0.000 1.396 167 I CB -0.170 36.978 38.000 -1.420 0.000 1.062 167 I HN 0.111 nan 8.210 nan 0.000 0.471 168 H N 0.880 119.579 119.070 -0.620 0.000 2.586 168 H HA 0.362 4.900 4.556 -0.030 0.000 0.273 168 H C 0.669 175.882 175.328 -0.191 0.000 0.997 168 H CA -0.207 55.557 56.048 -0.474 0.000 1.177 168 H CB 0.093 29.459 29.762 -0.661 0.000 1.471 168 H HN 0.273 nan 8.280 nan 0.000 0.538 169 M N 0.804 120.410 119.600 0.010 0.000 2.249 169 M HA -0.026 4.435 4.480 -0.032 0.000 0.340 169 M C 1.413 177.776 176.300 0.105 0.000 1.166 169 M CA 0.224 55.589 55.300 0.107 0.000 1.115 169 M CB -0.054 32.655 32.600 0.182 0.000 1.606 169 M HN 0.207 nan 8.290 nan 0.000 0.448 170 N N 1.402 120.151 118.700 0.082 0.000 2.192 170 N HA -0.198 4.523 4.740 -0.032 0.000 0.188 170 N C 0.385 175.940 175.510 0.075 0.000 1.013 170 N CA 1.334 54.422 53.050 0.065 0.000 0.863 170 N CB 0.025 38.538 38.487 0.043 0.000 0.990 170 N HN 0.671 nan 8.380 nan 0.000 0.430 171 D N -0.073 120.376 120.400 0.081 0.000 2.336 171 D HA -0.071 4.550 4.640 -0.032 0.000 0.228 171 D C 0.009 176.337 176.300 0.047 0.000 1.120 171 D CA -0.481 53.549 54.000 0.050 0.000 0.839 171 D CB -0.842 39.973 40.800 0.024 0.000 0.932 171 D HN 0.130 nan 8.370 nan 0.000 0.509 172 F N 2.626 122.551 119.950 -0.041 0.000 2.563 172 F HA 0.167 4.675 4.527 -0.031 0.000 0.363 172 F C 0.165 175.920 175.800 -0.076 0.000 1.123 172 F CA 0.240 58.197 58.000 -0.071 0.000 1.307 172 F CB 0.560 39.490 39.000 -0.116 0.000 1.115 172 F HN 0.095 nan 8.300 nan 0.000 0.592 173 Q N 6.012 125.102 119.800 -1.184 0.000 2.295 173 Q HA 0.437 4.758 4.340 -0.032 0.000 0.268 173 Q C -1.804 173.604 176.000 -0.987 0.000 1.010 173 Q CA -1.066 54.259 55.803 -0.796 0.000 0.856 173 Q CB 1.603 30.121 28.738 -0.368 0.000 1.349 173 Q HN 0.709 nan 8.270 nan 0.000 0.412 174 L N 1.649 122.509 121.223 -0.606 0.000 2.467 174 L HA 0.247 4.568 4.340 -0.032 0.000 0.270 174 L C 0.290 176.973 176.870 -0.312 0.000 1.205 174 L CA -0.169 54.412 54.840 -0.433 0.000 0.828 174 L CB 1.033 42.873 42.059 -0.366 0.000 1.101 174 L HN 0.728 nan 8.230 nan 0.000 0.479 175 S N 1.454 117.018 115.700 -0.226 0.000 2.576 175 S HA 0.222 4.673 4.470 -0.032 0.000 0.276 175 S C -0.086 174.468 174.600 -0.076 0.000 1.339 175 S CA -0.634 57.490 58.200 -0.127 0.000 1.039 175 S CB 0.830 63.992 63.200 -0.062 0.000 0.902 175 S HN 0.387 nan 8.310 nan 0.000 0.516 176 K N 1.627 121.992 120.400 -0.058 0.000 2.106 176 K HA 0.387 4.688 4.320 -0.032 0.000 0.246 176 K C -2.706 173.892 176.600 -0.005 0.000 0.987 176 K CA -2.149 54.121 56.287 -0.029 0.000 0.904 176 K CB 0.051 32.527 32.500 -0.040 0.000 1.071 176 K HN 0.262 nan 8.250 nan 0.000 0.453 177 P HA -0.047 nan 4.420 nan 0.000 0.261 177 P C -1.077 176.216 177.300 -0.011 0.000 1.173 177 P CA 0.601 63.703 63.100 0.005 0.000 0.760 177 P CB 0.400 32.101 31.700 0.002 0.000 0.783 178 T N 3.037 117.583 114.554 -0.014 0.000 2.876 178 T HA 0.282 4.613 4.350 -0.032 0.000 0.289 178 T C -0.261 174.424 174.700 -0.025 0.000 1.014 178 T CA -0.918 61.168 62.100 -0.024 0.000 0.986 178 T CB 1.310 70.160 68.868 -0.030 0.000 1.021 178 T HN 0.216 nan 8.240 nan 0.000 0.458 179 K N 2.749 123.133 120.400 -0.027 0.000 2.447 179 K HA 0.089 4.390 4.320 -0.032 0.000 0.281 179 K C -0.094 176.489 176.600 -0.029 0.000 1.031 179 K CA -0.273 55.998 56.287 -0.026 0.000 1.019 179 K CB 0.337 32.822 32.500 -0.026 0.000 0.918 179 K HN 0.236 nan 8.250 nan 0.000 0.476 180 K N 2.759 123.142 120.400 -0.028 0.000 2.249 180 K HA 0.068 4.369 4.320 -0.032 0.000 0.280 180 K C 0.685 177.268 176.600 -0.029 0.000 1.033 180 K CA -0.074 56.196 56.287 -0.029 0.000 0.946 180 K CB 1.492 33.975 32.500 -0.028 0.000 1.005 180 K HN 0.825 nan 8.250 nan 0.000 0.469 181 T N -1.048 113.487 114.554 -0.032 0.000 3.087 181 T HA 0.343 4.674 4.350 -0.032 0.000 0.283 181 T C 0.434 175.116 174.700 -0.030 0.000 0.956 181 T CA -0.274 61.808 62.100 -0.030 0.000 0.894 181 T CB 0.060 68.907 68.868 -0.034 0.000 1.160 181 T HN 0.325 nan 8.240 nan 0.000 0.532 182 L N 0.466 121.670 121.223 -0.031 0.000 2.415 182 L HA 0.569 4.890 4.340 -0.032 0.000 0.256 182 L C -0.075 176.777 176.870 -0.030 0.000 1.010 182 L CA -1.072 53.750 54.840 -0.031 0.000 0.826 182 L CB 2.296 44.336 42.059 -0.031 0.000 1.405 182 L HN -0.189 nan 8.230 nan 0.000 0.410 183 D N 0.073 120.454 120.400 -0.031 0.000 2.202 183 D HA 0.125 4.745 4.640 -0.032 0.000 0.214 183 D C 0.067 176.348 176.300 -0.033 0.000 0.967 183 D CA 1.339 55.321 54.000 -0.030 0.000 0.871 183 D CB 0.739 41.523 40.800 -0.028 0.000 1.020 183 D HN 0.096 nan 8.370 nan 0.000 0.474 184 V N 0.909 120.802 119.914 -0.035 0.000 2.925 184 V HA 0.494 4.595 4.120 -0.032 0.000 0.311 184 V C -0.504 175.577 176.094 -0.023 0.000 1.104 184 V CA -0.872 61.407 62.300 -0.035 0.000 0.954 184 V CB 3.160 34.958 31.823 -0.041 0.000 1.022 184 V HN -0.027 nan 8.190 nan 0.000 0.427 185 I N 2.626 123.195 120.570 -0.001 0.000 2.894 185 I HA 0.700 4.851 4.170 -0.032 0.000 0.302 185 I C -2.240 173.913 176.117 0.061 0.000 1.188 185 I CA -0.815 60.517 61.300 0.054 0.000 1.014 185 I CB 2.632 40.694 38.000 0.103 0.000 1.242 185 I HN 0.799 nan 8.210 nan 0.000 0.430 186 Y N 4.781 124.982 120.300 -0.165 0.000 2.399 186 Y HA 0.670 5.201 4.550 -0.032 0.000 0.327 186 Y C -0.860 174.582 175.900 -0.763 0.000 1.111 186 Y CA -0.575 57.263 58.100 -0.437 0.000 1.047 186 Y CB 1.949 40.035 38.460 -0.625 0.000 1.259 186 Y HN 0.542 nan 8.280 nan 0.000 0.434 187 G N 2.391 110.297 108.800 -1.489 0.000 2.470 187 G HA2 0.679 4.620 3.960 -0.032 0.000 0.320 187 G HA3 0.679 4.620 3.960 -0.032 0.000 0.320 187 G C -0.601 173.559 174.900 -1.234 0.000 1.245 187 G CA -0.364 43.490 45.100 -2.076 0.000 0.935 187 G HN 1.297 nan 8.290 nan 0.000 0.476 188 G N -0.028 108.438 108.800 -0.557 0.000 2.315 188 G HA2 0.613 4.554 3.960 -0.032 0.000 0.294 188 G HA3 0.613 4.554 3.960 -0.032 0.000 0.294 188 G C -0.343 174.728 174.900 0.285 0.000 1.300 188 G CA 0.287 45.298 45.100 -0.148 0.000 0.843 188 G HN 1.512 nan 8.290 nan 0.000 0.527 189 S N -1.237 114.626 115.700 0.272 0.000 2.758 189 S HA 0.642 5.093 4.470 -0.032 0.000 0.292 189 S C 0.841 175.693 174.600 0.420 0.000 1.131 189 S CA -0.193 58.195 58.200 0.313 0.000 0.997 189 S CB 1.488 64.800 63.200 0.187 0.000 1.111 189 S HN 1.240 nan 8.310 nan 0.000 0.552 190 F N 1.611 121.649 119.950 0.147 0.000 2.502 190 F HA 0.286 4.794 4.527 -0.031 0.000 0.298 190 F C 1.403 177.218 175.800 0.026 0.000 1.111 190 F CA 0.326 58.357 58.000 0.052 0.000 1.445 190 F CB -0.681 38.243 39.000 -0.127 0.000 1.081 190 F HN 0.740 nan 8.300 nan 0.000 0.558 191 R N 0.464 120.962 120.500 -0.003 0.000 3.502 191 R HA -0.244 4.077 4.340 -0.032 0.000 0.266 191 R C 0.619 176.771 176.300 -0.247 0.000 1.077 191 R CA 0.617 56.655 56.100 -0.104 0.000 0.718 191 R CB -2.595 27.641 30.300 -0.106 0.000 1.120 191 R HN 0.313 nan 8.270 nan 0.000 0.457 192 S N -2.010 113.569 115.700 -0.201 0.000 3.533 192 S HA -0.237 4.214 4.470 -0.032 0.000 0.347 192 S C 1.221 175.551 174.600 -0.449 0.000 1.101 192 S CA 1.773 59.873 58.200 -0.167 0.000 1.009 192 S CB -1.238 61.929 63.200 -0.055 0.000 0.916 192 S HN 1.276 nan 8.310 nan 0.000 0.496 193 G N 0.032 108.076 108.800 -1.259 0.000 2.155 193 G HA2 -0.357 3.584 3.960 -0.032 0.000 0.257 193 G HA3 -0.357 3.584 3.960 -0.032 0.000 0.257 193 G C 0.513 175.113 174.900 -0.501 0.000 0.983 193 G CA 0.577 44.999 45.100 -1.129 0.000 0.676 193 G HN 0.581 nan 8.290 nan 0.000 0.528 194 Q N -0.790 118.772 119.800 -0.398 0.000 2.500 194 Q HA 0.052 4.372 4.340 -0.032 0.000 0.213 194 Q C 2.112 177.970 176.000 -0.237 0.000 0.974 194 Q CA 1.177 56.830 55.803 -0.250 0.000 0.918 194 Q CB 0.183 28.786 28.738 -0.226 0.000 0.980 194 Q HN 0.750 nan 8.270 nan 0.000 0.505 195 R N -0.078 120.261 120.500 -0.267 0.000 2.592 195 R HA 0.087 4.408 4.340 -0.032 0.000 0.439 195 R C 1.101 177.291 176.300 -0.183 0.000 0.995 195 R CA -0.007 55.978 56.100 -0.192 0.000 1.141 195 R CB 0.555 30.779 30.300 -0.127 0.000 1.495 195 R HN 0.076 nan 8.270 nan 0.000 0.579 196 E N -0.059 119.995 120.200 -0.244 0.000 2.085 196 E HA -0.194 4.137 4.350 -0.032 0.000 0.194 196 E C 1.367 177.753 176.600 -0.356 0.000 0.994 196 E CA 1.670 57.981 56.400 -0.148 0.000 0.801 196 E CB 0.105 29.787 29.700 -0.030 0.000 0.743 196 E HN 0.230 nan 8.360 nan 0.000 0.453 197 S N -0.076 115.145 115.700 -0.799 0.000 2.359 197 S HA -0.169 4.282 4.470 -0.032 0.000 0.224 197 S C 1.831 176.189 174.600 -0.404 0.000 1.035 197 S CA 1.330 58.932 58.200 -0.996 0.000 1.018 197 S CB -0.090 62.558 63.200 -0.920 0.000 0.876 197 S HN 0.137 nan 8.310 nan 0.000 0.448 198 K N 0.749 121.012 120.400 -0.229 0.000 2.097 198 K HA 0.082 4.383 4.320 -0.032 0.000 0.205 198 K C 2.152 178.750 176.600 -0.004 0.000 1.050 198 K CA 1.080 57.337 56.287 -0.050 0.000 0.938 198 K CB -0.608 31.918 32.500 0.043 0.000 0.718 198 K HN 0.502 nan 8.250 nan 0.000 0.442 199 M N 0.318 119.895 119.600 -0.038 0.000 2.086 199 M HA -0.146 4.315 4.480 -0.032 0.000 0.261 199 M C 2.234 178.560 176.300 0.044 0.000 1.067 199 M CA 1.277 56.600 55.300 0.037 0.000 1.116 199 M CB -0.357 32.435 32.600 0.320 0.000 1.348 199 M HN -0.180 nan 8.290 nan 0.000 0.407 200 V N 0.218 120.035 119.914 -0.161 0.000 2.358 200 V HA -0.235 3.866 4.120 -0.032 0.000 0.246 200 V C 2.254 178.282 176.094 -0.109 0.000 1.047 200 V CA 2.117 64.199 62.300 -0.362 0.000 1.035 200 V CB -0.714 30.897 31.823 -0.353 0.000 0.658 200 V HN 0.451 nan 8.190 nan 0.000 0.452 201 E N 0.570 120.657 120.200 -0.188 0.000 2.038 201 E HA -0.213 4.118 4.350 -0.032 0.000 0.195 201 E C 1.727 178.105 176.600 -0.370 0.000 1.000 201 E CA 2.061 58.252 56.400 -0.348 0.000 0.803 201 E CB -0.303 29.018 29.700 -0.632 0.000 0.750 201 E HN 0.577 nan 8.360 nan 0.000 0.448 202 F N -0.817 119.113 119.950 -0.033 0.000 2.698 202 F HA 0.261 4.769 4.527 -0.032 0.000 0.295 202 F C 1.576 177.347 175.800 -0.049 0.000 1.124 202 F CA 0.315 58.285 58.000 -0.050 0.000 1.426 202 F CB 0.329 39.268 39.000 -0.102 0.000 1.120 202 F HN 0.007 nan 8.300 nan 0.000 0.583 203 L N -2.203 119.113 121.223 0.154 0.000 2.781 203 L HA 0.242 4.563 4.340 -0.032 0.000 0.245 203 L C -0.479 176.387 176.870 -0.006 0.000 1.118 203 L CA 0.016 54.888 54.840 0.052 0.000 0.918 203 L CB 0.216 42.266 42.059 -0.016 0.000 1.246 203 L HN -0.175 nan 8.230 nan 0.000 0.526 204 F N 0.050 119.916 119.950 -0.139 0.000 2.470 204 F HA 0.319 4.827 4.527 -0.032 0.000 0.329 204 F C 0.682 176.465 175.800 -0.030 0.000 1.072 204 F CA -1.514 56.408 58.000 -0.131 0.000 0.989 204 F CB 0.730 39.618 39.000 -0.186 0.000 1.193 204 F HN -0.023 nan 8.300 nan 0.000 0.481 205 D N 0.361 120.871 120.400 0.183 0.000 2.701 205 D HA -0.187 4.434 4.640 -0.032 0.000 0.235 205 D C 1.243 177.589 176.300 0.077 0.000 1.155 205 D CA 1.300 55.385 54.000 0.141 0.000 0.649 205 D CB -0.971 39.940 40.800 0.185 0.000 1.050 205 D HN 0.764 nan 8.370 nan 0.000 0.425 206 T N -4.542 110.036 114.554 0.041 0.000 3.037 206 T HA 0.354 4.685 4.350 -0.032 0.000 0.251 206 T C 1.748 176.457 174.700 0.015 0.000 1.079 206 T CA 1.088 63.204 62.100 0.026 0.000 1.067 206 T CB 0.909 69.786 68.868 0.015 0.000 0.948 206 T HN 0.589 nan 8.240 nan 0.000 0.496 207 G N 1.311 110.117 108.800 0.010 0.000 2.184 207 G HA2 -0.214 3.727 3.960 -0.032 0.000 0.264 207 G HA3 -0.214 3.727 3.960 -0.032 0.000 0.264 207 G C -0.031 174.865 174.900 -0.006 0.000 0.975 207 G CA 0.480 45.583 45.100 0.005 0.000 0.642 207 G HN 0.636 nan 8.290 nan 0.000 0.536 208 L N -0.385 120.829 121.223 -0.015 0.000 2.416 208 L HA 0.534 4.855 4.340 -0.032 0.000 0.263 208 L C 0.605 177.453 176.870 -0.037 0.000 1.065 208 L CA -1.168 53.659 54.840 -0.022 0.000 0.798 208 L CB 0.795 42.842 42.059 -0.021 0.000 1.267 208 L HN 0.080 nan 8.230 nan 0.000 0.467 209 N N 1.596 120.274 118.700 -0.037 0.000 2.521 209 N HA 0.371 5.091 4.740 -0.032 0.000 0.236 209 N C -1.171 174.305 175.510 -0.056 0.000 1.067 209 N CA 0.006 53.030 53.050 -0.045 0.000 0.939 209 N CB -0.056 38.412 38.487 -0.033 0.000 1.201 209 N HN 0.379 nan 8.380 nan 0.000 0.511 210 I N 1.170 121.689 120.570 -0.085 0.000 2.474 210 I HA 0.345 4.496 4.170 -0.032 0.000 0.294 210 I C 0.115 176.157 176.117 -0.126 0.000 1.005 210 I CA -0.874 60.365 61.300 -0.103 0.000 1.113 210 I CB 2.008 39.926 38.000 -0.136 0.000 1.289 210 I HN 0.385 nan 8.210 nan 0.000 0.436 211 E N 4.986 125.140 120.200 -0.077 0.000 2.222 211 E HA 0.394 4.725 4.350 -0.032 0.000 0.267 211 E C -1.859 174.754 176.600 0.022 0.000 0.884 211 E CA -0.631 55.743 56.400 -0.044 0.000 0.764 211 E CB 2.113 31.827 29.700 0.024 0.000 1.169 211 E HN 0.393 nan 8.360 nan 0.000 0.413 212 F N 6.654 126.453 119.950 -0.253 0.000 2.366 212 F HA 0.375 4.883 4.527 -0.032 0.000 0.366 212 F C -1.446 174.355 175.800 0.002 0.000 1.096 212 F CA -1.442 56.427 58.000 -0.219 0.000 1.060 212 F CB 0.207 38.772 39.000 -0.725 0.000 1.282 212 F HN 0.382 nan 8.300 nan 0.000 0.450 213 F N 3.155 123.297 119.950 0.321 0.000 2.440 213 F HA 0.988 5.496 4.527 -0.032 0.000 0.328 213 F C 0.247 176.256 175.800 0.348 0.000 1.070 213 F CA -0.521 57.636 58.000 0.261 0.000 1.011 213 F CB 0.993 40.057 39.000 0.106 0.000 1.226 213 F HN 0.826 nan 8.300 nan 0.000 0.491 214 G N 1.579 110.612 108.800 0.389 0.000 2.298 214 G HA2 -0.176 3.765 3.960 -0.032 0.000 0.309 214 G HA3 -0.176 3.765 3.960 -0.032 0.000 0.309 214 G C -0.370 174.677 174.900 0.245 0.000 1.279 214 G CA -0.278 44.974 45.100 0.252 0.000 1.042 214 G HN 0.926 nan 8.290 nan 0.000 0.480 215 N N 0.791 119.611 118.700 0.200 0.000 2.515 215 N HA 0.200 4.921 4.740 -0.032 0.000 0.185 215 N C 1.267 176.851 175.510 0.123 0.000 1.109 215 N CA 1.200 54.337 53.050 0.145 0.000 0.903 215 N CB -0.271 38.287 38.487 0.118 0.000 0.969 215 N HN 1.095 nan 8.380 nan 0.000 0.450 216 A N 0.774 123.701 122.820 0.178 0.000 2.425 216 A HA 0.419 4.720 4.320 -0.032 0.000 0.242 216 A C 0.094 177.605 177.584 -0.122 0.000 1.077 216 A CA 0.066 52.141 52.037 0.063 0.000 0.781 216 A CB 0.473 19.486 19.000 0.021 0.000 1.020 216 A HN 0.343 nan 8.150 nan 0.000 0.494 217 R N 0.070 120.336 120.500 -0.390 0.000 2.725 217 R HA 0.248 4.568 4.340 -0.032 0.000 0.277 217 R C 0.592 176.328 176.300 -0.940 0.000 0.987 217 R CA -0.637 55.050 56.100 -0.688 0.000 0.901 217 R CB 1.696 31.783 30.300 -0.355 0.000 1.207 217 R HN 0.986 nan 8.270 nan 0.000 0.463 218 E N 2.575 121.993 120.200 -1.303 0.000 2.097 218 E HA -0.267 4.064 4.350 -0.032 0.000 0.196 218 E C 1.010 177.563 176.600 -0.079 0.000 1.000 218 E CA 1.981 57.951 56.400 -0.715 0.000 0.804 218 E CB 0.221 29.704 29.700 -0.362 0.000 0.740 218 E HN 0.496 nan 8.360 nan 0.000 0.454 219 K N -0.036 120.281 120.400 -0.138 0.000 2.442 219 K HA -0.175 4.126 4.320 -0.032 0.000 0.198 219 K C 1.746 178.271 176.600 -0.125 0.000 1.044 219 K CA 1.369 57.626 56.287 -0.050 0.000 0.948 219 K CB -0.044 32.406 32.500 -0.084 0.000 0.762 219 K HN 0.225 nan 8.250 nan 0.000 0.472 220 Q N 0.113 119.718 119.800 -0.325 0.000 2.331 220 Q HA 0.063 4.384 4.340 -0.032 0.000 0.203 220 Q C -0.357 175.216 176.000 -0.712 0.000 0.944 220 Q CA 0.298 55.650 55.803 -0.752 0.000 0.892 220 Q CB 0.140 27.951 28.738 -1.546 0.000 0.983 220 Q HN 0.283 nan 8.270 nan 0.000 0.482 221 F N 2.215 122.045 119.950 -0.200 0.000 2.462 221 F HA 0.151 4.659 4.527 -0.032 0.000 0.354 221 F C 0.758 176.774 175.800 0.361 0.000 1.192 221 F CA -0.051 58.035 58.000 0.145 0.000 1.173 221 F CB 0.271 39.334 39.000 0.105 0.000 1.402 221 F HN -0.036 nan 8.300 nan 0.000 0.595 222 K N 0.063 120.647 120.400 0.308 0.000 2.665 222 K HA 0.129 4.430 4.320 -0.032 0.000 0.194 222 K C -0.204 176.478 176.600 0.136 0.000 1.135 222 K CA -0.559 55.853 56.287 0.209 0.000 1.089 222 K CB 0.181 32.741 32.500 0.100 0.000 0.817 222 K HN 0.220 nan 8.250 nan 0.000 0.506 223 N N 3.507 122.322 118.700 0.191 0.000 2.452 223 N HA 0.060 4.780 4.740 -0.032 0.000 0.266 223 N C -1.386 174.116 175.510 -0.014 0.000 1.175 223 N CA -1.379 51.725 53.050 0.089 0.000 0.945 223 N CB 1.180 39.763 38.487 0.160 0.000 1.063 223 N HN 0.076 nan 8.380 nan 0.000 0.472 224 P HA -0.113 nan 4.420 nan 0.000 0.225 224 P C 0.520 177.707 177.300 -0.189 0.000 1.148 224 P CA 1.113 64.151 63.100 -0.104 0.000 0.779 224 P CB 0.449 32.097 31.700 -0.087 0.000 0.780 225 K N -1.025 119.144 120.400 -0.386 0.000 2.228 225 K HA -0.051 4.250 4.320 -0.032 0.000 0.202 225 K C 0.119 176.335 176.600 -0.641 0.000 1.051 225 K CA 0.955 56.858 56.287 -0.640 0.000 0.960 225 K CB -0.070 31.776 32.500 -1.088 0.000 0.743 225 K HN 0.290 nan 8.250 nan 0.000 0.458 226 Y N 1.204 121.535 120.300 0.051 0.000 2.658 226 Y HA 0.267 4.798 4.550 -0.032 0.000 0.362 226 Y C -2.398 173.582 175.900 0.133 0.000 1.017 226 Y CA -3.684 54.458 58.100 0.068 0.000 1.134 226 Y CB -0.074 38.424 38.460 0.063 0.000 1.144 226 Y HN -0.019 nan 8.280 nan 0.000 0.655 227 P HA 0.137 nan 4.420 nan 0.000 0.274 227 P C -0.281 177.146 177.300 0.211 0.000 1.237 227 P CA 0.146 63.295 63.100 0.082 0.000 0.793 227 P CB 1.548 33.237 31.700 -0.018 0.000 0.977 228 W N -0.727 120.602 121.300 0.050 0.000 3.025 228 W HA 0.392 5.033 4.660 -0.031 0.000 0.343 228 W C -0.973 175.612 176.519 0.111 0.000 1.246 228 W CA -0.748 56.652 57.345 0.091 0.000 1.178 228 W CB 0.650 30.191 29.460 0.136 0.000 1.463 228 W HN 0.167 nan 8.180 nan 0.000 0.578 229 T N 0.218 115.024 114.554 0.419 0.000 3.098 229 T HA 0.085 4.416 4.350 -0.032 0.000 0.246 229 T C -0.096 174.874 174.700 0.450 0.000 0.983 229 T CA 0.547 62.785 62.100 0.230 0.000 1.094 229 T CB 0.703 69.651 68.868 0.135 0.000 1.035 229 T HN 0.289 nan 8.240 nan 0.000 0.456 230 K N 1.499 122.192 120.400 0.488 0.000 2.358 230 K HA 0.718 5.018 4.320 -0.032 0.000 0.260 230 K C -1.165 175.569 176.600 0.223 0.000 0.956 230 K CA -0.558 55.935 56.287 0.344 0.000 0.834 230 K CB 1.512 34.107 32.500 0.159 0.000 1.102 230 K HN 0.241 nan 8.250 nan 0.000 0.431 231 A N 4.737 127.558 122.820 0.002 0.000 2.269 231 A HA 0.669 4.969 4.320 -0.032 0.000 0.319 231 A C -2.398 174.817 177.584 -0.616 0.000 1.110 231 A CA -1.524 50.076 52.037 -0.728 0.000 0.847 231 A CB 0.328 18.846 19.000 -0.803 0.000 1.161 231 A HN 0.657 nan 8.150 nan 0.000 0.497 232 P HA 0.295 nan 4.420 nan 0.000 0.277 232 P C -0.636 176.364 177.300 -0.500 0.000 1.271 232 P CA -0.275 62.454 63.100 -0.618 0.000 0.795 232 P CB 0.563 31.846 31.700 -0.695 0.000 1.101 233 V N 1.135 120.861 119.914 -0.314 0.000 2.488 233 V HA 0.109 4.210 4.120 -0.032 0.000 0.277 233 V C 0.256 176.223 176.094 -0.211 0.000 1.046 233 V CA 0.167 62.373 62.300 -0.156 0.000 0.986 233 V CB -0.877 30.906 31.823 -0.067 0.000 0.989 233 V HN 0.299 nan 8.190 nan 0.000 0.475 234 F N 3.579 123.499 119.950 -0.051 0.000 2.410 234 F HA 0.560 5.068 4.527 -0.032 0.000 0.349 234 F C 0.828 176.653 175.800 0.042 0.000 1.117 234 F CA -0.307 57.687 58.000 -0.010 0.000 1.104 234 F CB 1.712 40.653 39.000 -0.099 0.000 1.122 234 F HN 0.584 nan 8.300 nan 0.000 0.483 235 T N -0.177 114.528 114.554 0.252 0.000 2.930 235 T HA 0.771 5.102 4.350 -0.032 0.000 0.290 235 T C 0.320 175.158 174.700 0.230 0.000 1.052 235 T CA -0.917 61.300 62.100 0.196 0.000 1.017 235 T CB 1.492 70.447 68.868 0.145 0.000 1.137 235 T HN 0.718 nan 8.240 nan 0.000 0.511 236 G N 0.630 109.531 108.800 0.168 0.000 2.712 236 G HA2 0.410 4.351 3.960 -0.032 0.000 0.258 236 G HA3 0.410 4.351 3.960 -0.032 0.000 0.258 236 G C -0.097 174.933 174.900 0.217 0.000 1.241 236 G CA -0.901 44.298 45.100 0.164 0.000 0.923 236 G HN 1.082 nan 8.290 nan 0.000 0.548 237 K N -1.244 119.272 120.400 0.193 0.000 2.126 237 K HA 0.573 4.874 4.320 -0.032 0.000 0.257 237 K C 0.070 176.783 176.600 0.189 0.000 1.007 237 K CA -0.470 55.954 56.287 0.229 0.000 0.928 237 K CB 1.294 33.900 32.500 0.176 0.000 1.013 237 K HN 0.579 nan 8.250 nan 0.000 0.473 238 I N -3.143 117.557 120.570 0.216 0.000 3.042 238 I HA 0.473 4.624 4.170 -0.032 0.000 0.310 238 I C -2.752 173.456 176.117 0.152 0.000 1.117 238 I CA -3.243 58.140 61.300 0.138 0.000 1.003 238 I CB 1.753 39.791 38.000 0.064 0.000 1.228 238 I HN 0.411 nan 8.210 nan 0.000 0.443 239 P HA 0.130 nan 4.420 nan 0.000 0.266 239 P C 0.615 178.021 177.300 0.177 0.000 1.195 239 P CA -0.192 62.997 63.100 0.148 0.000 0.768 239 P CB 0.585 32.356 31.700 0.120 0.000 0.838 240 M N 3.213 122.953 119.600 0.233 0.000 2.202 240 M HA -0.218 4.243 4.480 -0.032 0.000 0.262 240 M C 1.096 177.553 176.300 0.263 0.000 1.063 240 M CA 1.945 57.405 55.300 0.268 0.000 1.097 240 M CB -0.279 32.535 32.600 0.357 0.000 1.382 240 M HN 0.315 nan 8.290 nan 0.000 0.413 241 N N -0.307 118.544 118.700 0.250 0.000 2.515 241 N HA -0.084 4.637 4.740 -0.032 0.000 0.191 241 N C 0.602 176.149 175.510 0.060 0.000 1.182 241 N CA 0.638 53.787 53.050 0.165 0.000 0.879 241 N CB -0.247 38.231 38.487 -0.015 0.000 0.984 241 N HN 0.429 nan 8.380 nan 0.000 0.453 242 M N -0.669 118.969 119.600 0.063 0.000 2.300 242 M HA 0.217 4.678 4.480 -0.032 0.000 0.313 242 M C 1.161 177.461 176.300 -0.001 0.000 0.988 242 M CA -0.016 55.289 55.300 0.008 0.000 1.012 242 M CB 0.384 32.981 32.600 -0.005 0.000 1.586 242 M HN -0.063 nan 8.290 nan 0.000 0.562 243 V N 0.271 120.222 119.914 0.062 0.000 2.295 243 V HA -0.223 3.878 4.120 -0.032 0.000 0.246 243 V C 2.365 178.485 176.094 0.043 0.000 1.049 243 V CA 2.137 64.496 62.300 0.100 0.000 1.024 243 V CB -0.708 31.215 31.823 0.167 0.000 0.648 243 V HN 0.432 nan 8.190 nan 0.000 0.447 244 S N -0.975 114.734 115.700 0.015 0.000 2.382 244 S HA -0.226 4.225 4.470 -0.032 0.000 0.228 244 S C 2.012 176.588 174.600 -0.040 0.000 1.027 244 S CA 1.595 59.790 58.200 -0.007 0.000 0.991 244 S CB -0.246 62.937 63.200 -0.028 0.000 0.823 244 S HN 0.729 nan 8.310 nan 0.000 0.469 245 E N 0.928 121.090 120.200 -0.062 0.000 2.106 245 E HA -0.208 4.123 4.350 -0.032 0.000 0.192 245 E C 1.984 178.517 176.600 -0.112 0.000 0.984 245 E CA 1.088 57.439 56.400 -0.081 0.000 0.806 245 E CB -0.007 29.643 29.700 -0.082 0.000 0.750 245 E HN 0.168 nan 8.360 nan 0.000 0.458 246 K N 1.074 121.376 120.400 -0.164 0.000 2.025 246 K HA -0.111 4.190 4.320 -0.032 0.000 0.207 246 K C 1.740 178.203 176.600 -0.228 0.000 1.049 246 K CA 1.660 57.764 56.287 -0.305 0.000 0.933 246 K CB -0.206 31.912 32.500 -0.636 0.000 0.714 246 K HN 0.077 nan 8.250 nan 0.000 0.438 247 N N 0.289 118.928 118.700 -0.102 0.000 2.205 247 N HA -0.110 4.611 4.740 -0.032 0.000 0.186 247 N C 1.498 176.991 175.510 -0.028 0.000 1.015 247 N CA 1.394 54.441 53.050 -0.005 0.000 0.862 247 N CB -0.392 38.118 38.487 0.038 0.000 0.986 247 N HN 0.147 nan 8.380 nan 0.000 0.429 248 S N 0.909 116.584 115.700 -0.042 0.000 2.500 248 S HA -0.051 4.400 4.470 -0.032 0.000 0.239 248 S C 1.621 176.196 174.600 -0.043 0.000 0.989 248 S CA 0.589 58.769 58.200 -0.033 0.000 0.951 248 S CB -0.020 63.159 63.200 -0.035 0.000 0.759 248 S HN 0.337 nan 8.310 nan 0.000 0.523 249 Q N 0.475 120.237 119.800 -0.063 0.000 2.369 249 Q HA 0.204 4.525 4.340 -0.032 0.000 0.206 249 Q C 0.774 176.747 176.000 -0.045 0.000 0.963 249 Q CA 0.370 56.137 55.803 -0.061 0.000 0.894 249 Q CB -0.184 28.503 28.738 -0.086 0.000 0.965 249 Q HN 0.565 nan 8.270 nan 0.000 0.475 250 A N -0.113 122.685 122.820 -0.037 0.000 2.311 250 A HA 0.446 4.747 4.320 -0.032 0.000 0.334 250 A C 1.033 178.599 177.584 -0.030 0.000 1.139 250 A CA -0.567 51.452 52.037 -0.030 0.000 0.830 250 A CB 0.694 19.682 19.000 -0.020 0.000 1.234 250 A HN 0.108 nan 8.150 nan 0.000 0.483 251 I N 0.343 120.893 120.570 -0.033 0.000 2.252 251 I HA -0.057 4.094 4.170 -0.032 0.000 0.245 251 I C 1.288 177.377 176.117 -0.046 0.000 1.102 251 I CA 1.759 63.036 61.300 -0.039 0.000 1.385 251 I CB -0.109 37.868 38.000 -0.039 0.000 1.064 251 I HN 0.669 nan 8.210 nan 0.000 0.414 252 A N 0.090 122.882 122.820 -0.046 0.000 2.515 252 A HA 0.854 5.155 4.320 -0.032 0.000 0.296 252 A C -1.138 176.418 177.584 -0.047 0.000 1.094 252 A CA -0.340 51.663 52.037 -0.055 0.000 0.718 252 A CB 1.409 20.365 19.000 -0.073 0.000 1.307 252 A HN 0.107 nan 8.150 nan 0.000 0.408 253 A N 0.574 123.360 122.820 -0.056 0.000 2.393 253 A HA 0.674 4.975 4.320 -0.032 0.000 0.306 253 A C -1.022 176.507 177.584 -0.091 0.000 1.050 253 A CA -0.469 51.538 52.037 -0.050 0.000 0.724 253 A CB 1.056 20.035 19.000 -0.036 0.000 1.248 253 A HN 1.677 nan 8.150 nan 0.000 0.424 254 L N 3.105 124.282 121.223 -0.076 0.000 2.326 254 L HA 0.545 4.866 4.340 -0.032 0.000 0.278 254 L C -0.822 175.965 176.870 -0.138 0.000 1.092 254 L CA -0.093 54.665 54.840 -0.137 0.000 0.810 254 L CB 0.596 42.568 42.059 -0.146 0.000 1.153 254 L HN 0.528 nan 8.230 nan 0.000 0.439 255 I N 7.193 127.591 120.570 -0.287 0.000 2.382 255 I HA 0.397 4.548 4.170 -0.032 0.000 0.285 255 I C -0.113 175.688 176.117 -0.526 0.000 1.007 255 I CA -0.235 60.829 61.300 -0.394 0.000 1.142 255 I CB 0.770 38.503 38.000 -0.445 0.000 1.289 255 I HN 0.632 nan 8.210 nan 0.000 0.453 256 I N 2.412 122.706 120.570 -0.459 0.000 3.174 256 I HA 1.044 5.195 4.170 -0.032 0.000 0.313 256 I C -0.077 175.828 176.117 -0.353 0.000 1.155 256 I CA -0.798 60.269 61.300 -0.389 0.000 0.977 256 I CB 2.635 40.514 38.000 -0.201 0.000 1.248 256 I HN 0.480 nan 8.210 nan 0.000 0.453 257 G N 0.795 109.546 108.800 -0.082 0.000 2.687 257 G HA2 0.477 4.418 3.960 -0.032 0.000 0.291 257 G HA3 0.477 4.418 3.960 -0.032 0.000 0.291 257 G C -1.905 173.028 174.900 0.056 0.000 1.420 257 G CA -0.560 44.638 45.100 0.163 0.000 0.796 257 G HN 0.603 nan 8.290 nan 0.000 0.485 258 D N -0.378 119.892 120.400 -0.218 0.000 2.361 258 D HA 0.238 4.859 4.640 -0.032 0.000 0.239 258 D C 1.440 177.644 176.300 -0.161 0.000 1.200 258 D CA -0.392 53.387 54.000 -0.368 0.000 0.915 258 D CB 1.528 41.841 40.800 -0.813 0.000 1.170 258 D HN 0.387 nan 8.370 nan 0.000 0.444 259 K N 0.958 121.288 120.400 -0.117 0.000 2.044 259 K HA -0.173 4.128 4.320 -0.032 0.000 0.210 259 K C 0.977 177.580 176.600 0.005 0.000 1.049 259 K CA 1.682 57.954 56.287 -0.025 0.000 0.927 259 K CB -0.268 32.215 32.500 -0.028 0.000 0.713 259 K HN 0.405 nan 8.250 nan 0.000 0.443 260 N N -1.034 117.637 118.700 -0.049 0.000 2.550 260 N HA -0.105 4.616 4.740 -0.032 0.000 0.186 260 N C 0.594 176.218 175.510 0.189 0.000 1.110 260 N CA 0.137 53.213 53.050 0.042 0.000 0.912 260 N CB 0.018 38.517 38.487 0.021 0.000 0.968 260 N HN 0.179 nan 8.380 nan 0.000 0.448 261 Y N 0.947 121.217 120.300 -0.049 0.000 2.448 261 Y HA 0.132 4.664 4.550 -0.030 0.000 0.289 261 Y C 0.615 176.506 175.900 -0.015 0.000 1.114 261 Y CA -0.267 57.824 58.100 -0.015 0.000 1.235 261 Y CB -0.431 38.057 38.460 0.046 0.000 1.045 261 Y HN -0.044 nan 8.280 nan 0.000 0.554 262 N N 2.380 121.172 118.700 0.155 0.000 2.359 262 N HA -0.095 4.626 4.740 -0.032 0.000 0.261 262 N C 0.050 175.508 175.510 -0.086 0.000 1.267 262 N CA 0.829 53.871 53.050 -0.014 0.000 0.864 262 N CB 0.064 38.599 38.487 0.080 0.000 1.063 262 N HN 0.179 nan 8.380 nan 0.000 0.474 263 D N -0.095 120.167 120.400 -0.230 0.000 2.882 263 D HA -0.215 4.406 4.640 -0.032 0.000 0.229 263 D C 0.575 176.802 176.300 -0.122 0.000 1.167 263 D CA 1.056 54.956 54.000 -0.167 0.000 0.759 263 D CB -0.768 39.981 40.800 -0.084 0.000 1.088 263 D HN 0.686 nan 8.370 nan 0.000 0.425 264 N N -1.491 117.147 118.700 -0.103 0.000 2.765 264 N HA 0.068 4.789 4.740 -0.032 0.000 0.256 264 N C -0.543 174.967 175.510 0.001 0.000 0.985 264 N CA 0.258 53.313 53.050 0.009 0.000 0.980 264 N CB 0.281 38.895 38.487 0.211 0.000 1.701 264 N HN -0.025 nan 8.380 nan 0.000 0.683 265 F N 1.600 121.427 119.950 -0.206 0.000 2.399 265 F HA 0.517 5.028 4.527 -0.027 0.000 0.334 265 F C 0.110 175.780 175.800 -0.217 0.000 1.097 265 F CA -0.737 57.120 58.000 -0.239 0.000 1.076 265 F CB 1.167 39.836 39.000 -0.551 0.000 1.162 265 F HN -0.033 nan 8.300 nan 0.000 0.495 266 I N 3.315 123.904 120.570 0.031 0.000 2.359 266 I HA 0.163 4.314 4.170 -0.032 0.000 0.284 266 I C 0.212 176.356 176.117 0.045 0.000 1.018 266 I CA -0.406 60.905 61.300 0.019 0.000 1.173 266 I CB 0.928 38.911 38.000 -0.029 0.000 1.326 266 I HN 0.577 nan 8.210 nan 0.000 0.462 267 T N 2.959 117.556 114.554 0.072 0.000 2.874 267 T HA 0.360 4.691 4.350 -0.032 0.000 0.281 267 T C 1.543 176.204 174.700 -0.065 0.000 0.994 267 T CA -0.677 61.433 62.100 0.017 0.000 1.015 267 T CB 1.695 70.577 68.868 0.024 0.000 1.028 267 T HN 0.433 nan 8.240 nan 0.000 0.523 268 L N 0.810 122.021 121.223 -0.020 0.000 2.081 268 L HA -0.184 4.137 4.340 -0.032 0.000 0.212 268 L C 3.143 179.969 176.870 -0.073 0.000 1.080 268 L CA 2.011 56.833 54.840 -0.030 0.000 0.754 268 L CB -0.410 41.613 42.059 -0.061 0.000 0.893 268 L HN 0.829 nan 8.230 nan 0.000 0.433 269 R N -1.075 119.353 120.500 -0.119 0.000 2.152 269 R HA -0.121 4.200 4.340 -0.032 0.000 0.232 269 R C 1.832 178.008 176.300 -0.206 0.000 1.117 269 R CA 1.426 57.429 56.100 -0.162 0.000 0.981 269 R CB -0.921 29.244 30.300 -0.225 0.000 0.870 269 R HN 0.159 nan 8.270 nan 0.000 0.451 270 V N 0.684 120.412 119.914 -0.309 0.000 2.295 270 V HA -0.213 3.888 4.120 -0.032 0.000 0.246 270 V C 1.898 177.724 176.094 -0.446 0.000 1.049 270 V CA 2.039 64.063 62.300 -0.460 0.000 1.024 270 V CB -0.611 30.802 31.823 -0.683 0.000 0.648 270 V HN 0.451 nan 8.190 nan 0.000 0.447 271 W N 0.085 121.308 121.300 -0.128 0.000 2.418 271 W HA -0.035 4.605 4.660 -0.032 0.000 0.292 271 W C 2.477 178.941 176.519 -0.092 0.000 1.213 271 W CA 0.648 57.906 57.345 -0.146 0.000 1.283 271 W CB -0.263 29.052 29.460 -0.242 0.000 1.119 271 W HN 0.201 nan 8.180 nan 0.000 0.542 272 E N -0.162 120.091 120.200 0.088 0.000 2.153 272 E HA -0.156 4.175 4.350 -0.032 0.000 0.194 272 E C 1.913 178.533 176.600 0.033 0.000 0.988 272 E CA 1.746 58.175 56.400 0.048 0.000 0.811 272 E CB -0.308 29.395 29.700 0.005 0.000 0.746 272 E HN 0.197 nan 8.360 nan 0.000 0.466 273 T N 0.841 115.387 114.554 -0.013 0.000 2.852 273 T HA -0.052 4.279 4.350 -0.032 0.000 0.256 273 T C 1.823 176.538 174.700 0.025 0.000 1.038 273 T CA 0.603 62.691 62.100 -0.020 0.000 1.141 273 T CB -0.088 68.727 68.868 -0.088 0.000 0.869 273 T HN 0.116 nan 8.240 nan 0.000 0.439 274 M N 1.181 120.793 119.600 0.021 0.000 2.149 274 M HA -0.067 4.394 4.480 -0.032 0.000 0.261 274 M C 2.180 178.618 176.300 0.230 0.000 1.064 274 M CA 1.523 56.873 55.300 0.084 0.000 1.102 274 M CB -0.186 32.451 32.600 0.062 0.000 1.369 274 M HN 0.290 nan 8.290 nan 0.000 0.408 275 A N -0.307 122.638 122.820 0.209 0.000 2.169 275 A HA 0.056 4.357 4.320 -0.032 0.000 0.212 275 A C 1.280 178.928 177.584 0.107 0.000 1.153 275 A CA 0.671 52.821 52.037 0.187 0.000 0.756 275 A CB -0.583 18.571 19.000 0.257 0.000 0.813 275 A HN 0.622 nan 8.150 nan 0.000 0.471 276 S N -0.794 114.989 115.700 0.138 0.000 2.652 276 S HA 0.254 4.705 4.470 -0.032 0.000 0.267 276 S C 0.449 175.151 174.600 0.171 0.000 1.201 276 S CA 0.335 58.590 58.200 0.092 0.000 0.996 276 S CB 0.744 63.971 63.200 0.046 0.000 1.054 276 S HN 0.196 nan 8.310 nan 0.000 0.561 277 D N -0.208 120.244 120.400 0.087 0.000 2.339 277 D HA 0.338 4.959 4.640 -0.032 0.000 0.217 277 D C 0.301 176.617 176.300 0.027 0.000 1.050 277 D CA 0.121 54.170 54.000 0.081 0.000 0.856 277 D CB -0.133 40.689 40.800 0.037 0.000 0.922 277 D HN 0.759 nan 8.370 nan 0.000 0.518 278 A N 0.091 122.924 122.820 0.021 0.000 2.301 278 A HA 0.525 4.826 4.320 -0.032 0.000 0.312 278 A C -0.113 177.462 177.584 -0.015 0.000 1.182 278 A CA -0.615 51.417 52.037 -0.008 0.000 0.826 278 A CB 1.142 20.136 19.000 -0.010 0.000 1.134 278 A HN 0.028 nan 8.150 nan 0.000 0.501 279 V N 3.950 123.841 119.914 -0.037 0.000 2.572 279 V HA 0.053 4.154 4.120 -0.032 0.000 0.291 279 V C 0.741 176.823 176.094 -0.021 0.000 1.039 279 V CA 0.196 62.477 62.300 -0.031 0.000 1.055 279 V CB 0.805 32.570 31.823 -0.097 0.000 0.969 279 V HN 0.943 nan 8.190 nan 0.000 0.482 280 M N 7.016 126.642 119.600 0.045 0.000 2.194 280 M HA 0.371 4.832 4.480 -0.032 0.000 0.347 280 M C -1.169 175.107 176.300 -0.040 0.000 1.439 280 M CA 0.058 55.348 55.300 -0.018 0.000 1.131 280 M CB 0.098 32.665 32.600 -0.056 0.000 1.733 280 M HN 0.509 nan 8.290 nan 0.000 0.467 281 L N 7.502 128.636 121.223 -0.147 0.000 2.298 281 L HA 0.529 4.849 4.340 -0.032 0.000 0.284 281 L C -0.868 175.817 176.870 -0.308 0.000 1.013 281 L CA -0.588 54.123 54.840 -0.215 0.000 0.824 281 L CB 1.491 43.435 42.059 -0.191 0.000 1.221 281 L HN 0.742 nan 8.230 nan 0.000 0.418 282 I N 2.038 122.378 120.570 -0.384 0.000 2.377 282 I HA 0.187 4.338 4.170 -0.032 0.000 0.293 282 I C 0.050 176.042 176.117 -0.208 0.000 0.987 282 I CA -0.677 60.410 61.300 -0.354 0.000 1.185 282 I CB 1.768 39.505 38.000 -0.437 0.000 1.341 282 I HN 0.500 nan 8.210 nan 0.000 0.455 283 D N 4.766 125.013 120.400 -0.254 0.000 2.450 283 D HA -0.091 4.530 4.640 -0.032 0.000 0.247 283 D C 1.075 177.499 176.300 0.206 0.000 1.162 283 D CA 0.388 54.300 54.000 -0.147 0.000 0.879 283 D CB 1.056 41.770 40.800 -0.143 0.000 1.163 283 D HN 0.538 nan 8.370 nan 0.000 0.472 284 E N 2.955 123.317 120.200 0.269 0.000 2.114 284 E HA -0.254 4.077 4.350 -0.032 0.000 0.199 284 E C 1.351 178.103 176.600 0.253 0.000 1.008 284 E CA 1.692 58.281 56.400 0.315 0.000 0.810 284 E CB 0.050 29.898 29.700 0.245 0.000 0.739 284 E HN 0.700 nan 8.360 nan 0.000 0.456 285 E N -1.225 119.113 120.200 0.231 0.000 2.204 285 E HA -0.170 4.161 4.350 -0.032 0.000 0.195 285 E C 1.646 178.376 176.600 0.217 0.000 0.990 285 E CA 0.709 57.223 56.400 0.190 0.000 0.821 285 E CB -0.226 29.580 29.700 0.178 0.000 0.750 285 E HN 0.326 nan 8.360 nan 0.000 0.477 286 F N 1.178 121.193 119.950 0.109 0.000 2.325 286 F HA -0.078 4.430 4.527 -0.032 0.000 0.299 286 F C 0.530 176.396 175.800 0.110 0.000 1.090 286 F CA 1.009 59.068 58.000 0.098 0.000 1.392 286 F CB 0.594 39.634 39.000 0.066 0.000 1.053 286 F HN -0.208 nan 8.300 nan 0.000 0.521 287 D N -0.635 119.878 120.400 0.187 0.000 2.668 287 D HA 0.095 4.716 4.640 -0.032 0.000 0.247 287 D C 0.900 177.264 176.300 0.107 0.000 1.268 287 D CA 0.561 54.621 54.000 0.099 0.000 0.842 287 D CB 0.098 41.062 40.800 0.274 0.000 1.399 287 D HN 0.145 nan 8.370 nan 0.000 0.530 288 T N -0.764 113.801 114.554 0.019 0.000 2.881 288 T HA -0.122 4.209 4.350 -0.032 0.000 0.270 288 T C 1.321 175.907 174.700 -0.189 0.000 1.068 288 T CA 0.738 62.807 62.100 -0.051 0.000 1.131 288 T CB 0.052 68.893 68.868 -0.045 0.000 0.871 288 T HN 0.050 nan 8.240 nan 0.000 0.479 289 K N 0.506 120.822 120.400 -0.141 0.000 2.404 289 K HA 0.127 4.428 4.320 -0.032 0.000 0.194 289 K C -0.035 176.481 176.600 -0.139 0.000 1.023 289 K CA -0.057 56.122 56.287 -0.180 0.000 1.094 289 K CB -0.515 31.925 32.500 -0.099 0.000 0.841 289 K HN 0.718 nan 8.250 nan 0.000 0.523 290 H N 0.796 119.708 119.070 -0.264 0.000 2.692 290 H HA -0.182 4.355 4.556 -0.032 0.000 0.316 290 H C 1.333 176.632 175.328 -0.048 0.000 1.176 290 H CA 0.472 56.338 56.048 -0.302 0.000 1.142 290 H CB -0.910 28.599 29.762 -0.422 0.000 1.475 290 H HN 0.374 nan 8.280 nan 0.000 0.423 291 R N 0.260 120.814 120.500 0.090 0.000 2.193 291 R HA 0.005 4.326 4.340 -0.032 0.000 0.213 291 R C 1.720 178.051 176.300 0.052 0.000 1.055 291 R CA 1.338 57.468 56.100 0.049 0.000 0.995 291 R CB 0.005 30.308 30.300 0.005 0.000 0.893 291 R HN 0.435 nan 8.270 nan 0.000 0.459 292 I N 2.141 122.760 120.570 0.081 0.000 2.233 292 I HA -0.039 4.112 4.170 -0.032 0.000 0.243 292 I C 1.161 177.252 176.117 -0.043 0.000 1.093 292 I CA 1.096 62.390 61.300 -0.010 0.000 1.380 292 I CB 0.036 38.010 38.000 -0.044 0.000 1.067 292 I HN 0.211 nan 8.210 nan 0.000 0.413 293 I N -2.152 118.431 120.570 0.022 0.000 2.627 293 I HA 0.296 4.447 4.170 -0.032 0.000 0.288 293 I C -0.842 175.326 176.117 0.085 0.000 1.202 293 I CA -0.819 60.433 61.300 -0.080 0.000 1.050 293 I CB 1.375 39.105 38.000 -0.450 0.000 1.264 293 I HN -0.149 nan 8.210 nan 0.000 0.429 294 N N 4.629 123.370 118.700 0.068 0.000 3.103 294 N HA 0.130 4.851 4.740 -0.032 0.000 0.305 294 N C -1.158 174.443 175.510 0.152 0.000 1.232 294 N CA 0.500 53.624 53.050 0.123 0.000 1.190 294 N CB 0.019 38.554 38.487 0.080 0.000 1.461 294 N HN 0.667 nan 8.380 nan 0.000 0.538 295 D N 0.279 120.813 120.400 0.223 0.000 2.591 295 D HA 0.196 4.817 4.640 -0.032 0.000 0.222 295 D C 0.374 176.880 176.300 0.343 0.000 1.360 295 D CA -0.460 53.714 54.000 0.289 0.000 0.967 295 D CB 1.270 42.315 40.800 0.409 0.000 1.456 295 D HN 0.222 nan 8.370 nan 0.000 0.588 296 A N 3.988 126.954 122.820 0.244 0.000 2.076 296 A HA -0.166 4.135 4.320 -0.032 0.000 0.220 296 A C 1.883 179.588 177.584 0.203 0.000 1.160 296 A CA 1.073 53.242 52.037 0.221 0.000 0.653 296 A CB -0.186 18.949 19.000 0.224 0.000 0.801 296 A HN 0.626 nan 8.150 nan 0.000 0.455 297 R N -1.705 118.864 120.500 0.115 0.000 2.193 297 R HA -0.079 4.242 4.340 -0.032 0.000 0.229 297 R C 0.756 176.919 176.300 -0.229 0.000 1.110 297 R CA 1.229 57.277 56.100 -0.086 0.000 0.988 297 R CB -0.329 29.839 30.300 -0.219 0.000 0.871 297 R HN 0.602 nan 8.270 nan 0.000 0.458 298 F N -1.175 118.719 119.950 -0.093 0.000 2.797 298 F HA 0.121 4.630 4.527 -0.030 0.000 0.302 298 F C 0.016 175.484 175.800 -0.554 0.000 1.130 298 F CA 0.015 57.821 58.000 -0.323 0.000 1.387 298 F CB 0.193 38.930 39.000 -0.438 0.000 1.107 298 F HN -0.139 nan 8.300 nan 0.000 0.577 299 Y N -0.414 119.861 120.300 -0.042 0.000 2.429 299 Y HA 0.559 5.090 4.550 -0.033 0.000 0.342 299 Y C -0.107 175.781 175.900 -0.019 0.000 1.004 299 Y CA -2.096 55.967 58.100 -0.062 0.000 1.075 299 Y CB 1.628 40.013 38.460 -0.125 0.000 1.214 299 Y HN -0.285 nan 8.280 nan 0.000 0.455 300 V N -0.315 119.664 119.914 0.109 0.000 2.531 300 V HA 0.483 4.584 4.120 -0.032 0.000 0.301 300 V C -0.077 176.156 176.094 0.231 0.000 1.034 300 V CA -0.833 61.543 62.300 0.126 0.000 0.865 300 V CB 1.956 33.812 31.823 0.056 0.000 0.995 300 V HN 0.856 nan 8.190 nan 0.000 0.424 301 N N 3.031 121.878 118.700 0.245 0.000 2.333 301 N HA 0.024 4.745 4.740 -0.032 0.000 0.178 301 N C 0.245 175.932 175.510 0.295 0.000 1.018 301 N CA 1.499 54.700 53.050 0.252 0.000 0.882 301 N CB 0.184 38.767 38.487 0.159 0.000 0.984 301 N HN 1.030 nan 8.380 nan 0.000 0.434 302 N N -1.979 116.891 118.700 0.284 0.000 3.277 302 N HA 0.119 4.840 4.740 -0.032 0.000 0.278 302 N C 0.292 175.843 175.510 0.067 0.000 1.544 302 N CA -0.679 52.402 53.050 0.052 0.000 0.869 302 N CB 1.132 39.604 38.487 -0.024 0.000 1.584 302 N HN -0.301 nan 8.380 nan 0.000 0.564 303 R N -0.544 119.855 120.500 -0.169 0.000 2.096 303 R HA -0.136 4.185 4.340 -0.032 0.000 0.240 303 R C 1.617 177.941 176.300 0.039 0.000 1.139 303 R CA 2.238 58.304 56.100 -0.058 0.000 0.952 303 R CB -0.821 29.417 30.300 -0.103 0.000 0.854 303 R HN 0.664 nan 8.270 nan 0.000 0.436 304 A N 0.777 123.611 122.820 0.022 0.000 1.883 304 A HA -0.248 4.053 4.320 -0.032 0.000 0.217 304 A C 2.045 179.659 177.584 0.050 0.000 1.186 304 A CA 1.824 53.880 52.037 0.032 0.000 0.624 304 A CB -0.640 18.373 19.000 0.022 0.000 0.822 304 A HN 0.636 nan 8.150 nan 0.000 0.444 305 E N -0.776 119.470 120.200 0.077 0.000 2.150 305 E HA -0.160 4.171 4.350 -0.032 0.000 0.193 305 E C 1.875 178.522 176.600 0.079 0.000 0.985 305 E CA 1.066 57.513 56.400 0.079 0.000 0.814 305 E CB -0.167 29.595 29.700 0.104 0.000 0.752 305 E HN 0.455 nan 8.360 nan 0.000 0.466 306 L N 1.019 122.319 121.223 0.128 0.000 2.017 306 L HA -0.143 4.178 4.340 -0.032 0.000 0.208 306 L C 2.019 178.920 176.870 0.051 0.000 1.073 306 L CA 1.621 56.523 54.840 0.104 0.000 0.745 306 L CB -0.372 41.818 42.059 0.218 0.000 0.894 306 L HN 0.230 nan 8.230 nan 0.000 0.432 307 I N -0.352 120.249 120.570 0.052 0.000 2.179 307 I HA -0.288 3.863 4.170 -0.032 0.000 0.242 307 I C 2.078 178.201 176.117 0.009 0.000 1.088 307 I CA 1.401 62.716 61.300 0.024 0.000 1.357 307 I CB -0.591 37.422 38.000 0.022 0.000 1.051 307 I HN 0.287 nan 8.210 nan 0.000 0.409 308 D N 0.492 120.900 120.400 0.012 0.000 2.097 308 D HA -0.204 4.417 4.640 -0.032 0.000 0.195 308 D C 2.239 178.532 176.300 -0.011 0.000 0.989 308 D CA 1.176 55.176 54.000 -0.000 0.000 0.827 308 D CB -0.242 40.562 40.800 0.006 0.000 0.966 308 D HN 0.063 nan 8.370 nan 0.000 0.456 309 R N 0.610 121.103 120.500 -0.013 0.000 2.081 309 R HA -0.054 4.267 4.340 -0.032 0.000 0.235 309 R C 2.109 178.380 176.300 -0.047 0.000 1.131 309 R CA 0.740 56.816 56.100 -0.040 0.000 0.960 309 R CB -0.710 29.557 30.300 -0.055 0.000 0.856 309 R HN 0.046 nan 8.270 nan 0.000 0.436 310 V N 1.316 121.210 119.914 -0.034 0.000 2.358 310 V HA -0.226 3.875 4.120 -0.032 0.000 0.246 310 V C 1.773 177.854 176.094 -0.021 0.000 1.047 310 V CA 2.011 64.291 62.300 -0.034 0.000 1.035 310 V CB -0.585 31.223 31.823 -0.024 0.000 0.658 310 V HN 0.383 nan 8.190 nan 0.000 0.452 311 N N 0.112 118.804 118.700 -0.013 0.000 2.244 311 N HA -0.148 4.573 4.740 -0.032 0.000 0.183 311 N C 1.818 177.338 175.510 0.017 0.000 1.016 311 N CA 1.231 54.279 53.050 -0.002 0.000 0.866 311 N CB -0.174 38.305 38.487 -0.013 0.000 0.980 311 N HN 0.616 nan 8.380 nan 0.000 0.430 312 E N 0.529 120.730 120.200 0.002 0.000 2.106 312 E HA -0.064 4.267 4.350 -0.032 0.000 0.192 312 E C 1.923 178.534 176.600 0.018 0.000 0.984 312 E CA 0.571 56.983 56.400 0.019 0.000 0.806 312 E CB -0.046 29.645 29.700 -0.014 0.000 0.750 312 E HN 0.305 nan 8.360 nan 0.000 0.458 313 L N 0.746 121.957 121.223 -0.020 0.000 2.156 313 L HA -0.137 4.184 4.340 -0.032 0.000 0.208 313 L C 2.243 179.102 176.870 -0.018 0.000 1.095 313 L CA 1.049 55.865 54.840 -0.040 0.000 0.770 313 L CB -0.168 41.850 42.059 -0.068 0.000 0.914 313 L HN 0.009 nan 8.230 nan 0.000 0.439 314 K N -1.048 119.356 120.400 0.006 0.000 2.103 314 K HA -0.191 4.110 4.320 -0.032 0.000 0.204 314 K C 2.083 178.710 176.600 0.045 0.000 1.052 314 K CA 1.149 57.445 56.287 0.016 0.000 0.945 314 K CB -0.162 32.350 32.500 0.021 0.000 0.722 314 K HN 0.221 nan 8.250 nan 0.000 0.443 315 H N -0.010 119.041 119.070 -0.032 0.000 2.436 315 H HA 0.107 4.644 4.556 -0.032 0.000 0.294 315 H C -0.034 175.277 175.328 -0.028 0.000 1.048 315 H CA 0.800 56.832 56.048 -0.027 0.000 1.353 315 H CB 0.411 30.158 29.762 -0.025 0.000 1.414 315 H HN -0.082 nan 8.280 nan 0.000 0.536 316 S N -0.239 115.423 115.700 -0.063 0.000 2.667 316 S HA 0.120 4.571 4.470 -0.032 0.000 0.304 316 S C 0.270 174.822 174.600 -0.079 0.000 1.135 316 S CA -0.717 57.416 58.200 -0.112 0.000 1.125 316 S CB 0.792 63.960 63.200 -0.054 0.000 0.996 316 S HN 0.434 nan 8.310 nan 0.000 0.474 317 D N 3.609 123.957 120.400 -0.087 0.000 2.178 317 D HA -0.095 4.526 4.640 -0.032 0.000 0.202 317 D C 1.663 177.929 176.300 -0.056 0.000 0.974 317 D CA 1.276 55.238 54.000 -0.064 0.000 0.841 317 D CB 0.208 40.972 40.800 -0.060 0.000 0.953 317 D HN 0.427 nan 8.370 nan 0.000 0.478 318 V N 0.441 120.320 119.914 -0.057 0.000 2.358 318 V HA -0.176 3.925 4.120 -0.032 0.000 0.246 318 V C 2.453 178.519 176.094 -0.047 0.000 1.047 318 V CA 1.358 63.631 62.300 -0.045 0.000 1.035 318 V CB -0.544 31.255 31.823 -0.041 0.000 0.658 318 V HN 0.285 nan 8.190 nan 0.000 0.452 319 L N 0.501 121.692 121.223 -0.054 0.000 2.046 319 L HA -0.164 4.157 4.340 -0.032 0.000 0.208 319 L C 2.544 179.362 176.870 -0.086 0.000 1.077 319 L CA 2.138 56.940 54.840 -0.065 0.000 0.747 319 L CB -0.761 41.260 42.059 -0.064 0.000 0.896 319 L HN 0.201 nan 8.230 nan 0.000 0.432 320 R N -0.305 120.147 120.500 -0.080 0.000 2.080 320 R HA -0.186 4.135 4.340 -0.032 0.000 0.236 320 R C 2.323 178.577 176.300 -0.077 0.000 1.137 320 R CA 1.959 58.007 56.100 -0.088 0.000 0.943 320 R CB -0.176 30.082 30.300 -0.070 0.000 0.846 320 R HN 0.389 nan 8.270 nan 0.000 0.431 321 K N 0.084 120.450 120.400 -0.056 0.000 2.148 321 K HA -0.187 4.114 4.320 -0.032 0.000 0.204 321 K C 2.062 178.640 176.600 -0.037 0.000 1.050 321 K CA 1.501 57.761 56.287 -0.044 0.000 0.942 321 K CB -0.081 32.402 32.500 -0.029 0.000 0.724 321 K HN 0.365 nan 8.250 nan 0.000 0.446 322 E N 1.114 121.293 120.200 -0.035 0.000 2.047 322 E HA -0.176 4.155 4.350 -0.032 0.000 0.191 322 E C 2.022 178.624 176.600 0.002 0.000 0.987 322 E CA 1.072 57.463 56.400 -0.015 0.000 0.799 322 E CB 0.050 29.738 29.700 -0.019 0.000 0.752 322 E HN 0.214 nan 8.360 nan 0.000 0.449 323 M N 0.391 119.969 119.600 -0.037 0.000 2.159 323 M HA -0.145 4.316 4.480 -0.032 0.000 0.263 323 M C 2.395 178.760 176.300 0.107 0.000 1.063 323 M CA 1.128 56.435 55.300 0.011 0.000 1.110 323 M CB -0.141 32.264 32.600 -0.325 0.000 1.374 323 M HN 0.220 nan 8.290 nan 0.000 0.411 324 L N -0.980 120.212 121.223 -0.051 0.000 2.046 324 L HA -0.222 4.099 4.340 -0.032 0.000 0.208 324 L C 2.748 179.444 176.870 -0.289 0.000 1.077 324 L CA 1.242 55.950 54.840 -0.220 0.000 0.747 324 L CB -0.639 41.281 42.059 -0.233 0.000 0.896 324 L HN 0.324 nan 8.230 nan 0.000 0.432 325 S N 0.082 115.725 115.700 -0.096 0.000 2.382 325 S HA -0.156 4.295 4.470 -0.032 0.000 0.228 325 S C 1.942 176.558 174.600 0.026 0.000 1.027 325 S CA 1.122 59.316 58.200 -0.010 0.000 0.991 325 S CB -0.193 63.021 63.200 0.023 0.000 0.823 325 S HN 0.289 nan 8.310 nan 0.000 0.469 326 I N 1.898 122.499 120.570 0.053 0.000 2.179 326 I HA -0.246 3.905 4.170 -0.032 0.000 0.242 326 I C 2.807 178.916 176.117 -0.013 0.000 1.088 326 I CA 1.712 63.052 61.300 0.067 0.000 1.357 326 I CB -0.540 37.569 38.000 0.183 0.000 1.051 326 I HN 0.560 nan 8.210 nan 0.000 0.409 327 Q N 0.123 119.893 119.800 -0.049 0.000 2.167 327 Q HA -0.235 4.086 4.340 -0.032 0.000 0.202 327 Q C 1.980 178.010 176.000 0.051 0.000 0.970 327 Q CA 1.467 57.192 55.803 -0.130 0.000 0.855 327 Q CB -0.396 28.261 28.738 -0.135 0.000 0.911 327 Q HN 0.510 nan 8.270 nan 0.000 0.438 328 H N 0.880 119.962 119.070 0.021 0.000 2.389 328 H HA -0.053 4.484 4.556 -0.032 0.000 0.299 328 H C 1.412 176.753 175.328 0.021 0.000 1.081 328 H CA 1.493 57.562 56.048 0.036 0.000 1.345 328 H CB -0.332 29.457 29.762 0.045 0.000 1.393 328 H HN 0.585 nan 8.280 nan 0.000 0.520 329 D N 0.182 120.663 120.400 0.135 0.000 2.097 329 D HA -0.117 4.504 4.640 -0.032 0.000 0.195 329 D C 2.069 178.392 176.300 0.039 0.000 0.989 329 D CA 0.831 54.873 54.000 0.070 0.000 0.827 329 D CB -0.014 40.815 40.800 0.050 0.000 0.966 329 D HN 0.064 nan 8.370 nan 0.000 0.456 330 I N 0.839 121.421 120.570 0.019 0.000 2.286 330 I HA -0.162 3.989 4.170 -0.032 0.000 0.248 330 I C 2.495 178.636 176.117 0.040 0.000 1.115 330 I CA 0.715 62.020 61.300 0.007 0.000 1.392 330 I CB -1.094 36.877 38.000 -0.047 0.000 1.065 330 I HN 0.310 nan 8.210 nan 0.000 0.418 331 L N 0.927 122.190 121.223 0.067 0.000 2.017 331 L HA -0.245 4.076 4.340 -0.032 0.000 0.208 331 L C 2.130 178.960 176.870 -0.068 0.000 1.073 331 L CA 1.810 56.693 54.840 0.071 0.000 0.745 331 L CB -0.401 41.725 42.059 0.112 0.000 0.894 331 L HN 0.272 nan 8.230 nan 0.000 0.432 332 N N -0.598 118.077 118.700 -0.042 0.000 2.223 332 N HA -0.215 4.506 4.740 -0.032 0.000 0.185 332 N C 1.663 177.130 175.510 -0.072 0.000 1.016 332 N CA 1.133 54.137 53.050 -0.077 0.000 0.863 332 N CB 0.011 38.486 38.487 -0.020 0.000 0.983 332 N HN 0.345 nan 8.380 nan 0.000 0.429 333 K N -0.035 120.344 120.400 -0.034 0.000 2.097 333 K HA -0.058 4.243 4.320 -0.032 0.000 0.206 333 K C 1.802 178.379 176.600 -0.039 0.000 1.049 333 K CA 1.203 57.477 56.287 -0.022 0.000 0.933 333 K CB -0.011 32.490 32.500 0.003 0.000 0.717 333 K HN 0.158 nan 8.250 nan 0.000 0.442 334 T N 0.484 114.995 114.554 -0.071 0.000 2.896 334 T HA -0.021 4.310 4.350 -0.032 0.000 0.263 334 T C 1.660 176.252 174.700 -0.179 0.000 1.050 334 T CA 0.784 62.811 62.100 -0.122 0.000 1.140 334 T CB 0.005 68.757 68.868 -0.194 0.000 0.877 334 T HN 0.195 nan 8.240 nan 0.000 0.457 335 R N 1.079 121.421 120.500 -0.262 0.000 2.148 335 R HA 0.115 4.436 4.340 -0.032 0.000 0.227 335 R C 2.504 178.751 176.300 -0.088 0.000 1.103 335 R CA 0.958 56.909 56.100 -0.250 0.000 0.983 335 R CB -0.255 29.812 30.300 -0.389 0.000 0.874 335 R HN 0.294 nan 8.270 nan 0.000 0.451 336 A N 1.067 123.844 122.820 -0.073 0.000 2.209 336 A HA -0.077 4.224 4.320 -0.032 0.000 0.212 336 A C 1.246 178.818 177.584 -0.021 0.000 1.158 336 A CA 0.896 52.910 52.037 -0.038 0.000 0.742 336 A CB 0.037 19.021 19.000 -0.027 0.000 0.790 336 A HN 0.156 nan 8.150 nan 0.000 0.472 337 K N -0.413 119.978 120.400 -0.014 0.000 2.498 337 K HA 0.129 4.430 4.320 -0.032 0.000 0.207 337 K C 1.302 177.889 176.600 -0.023 0.000 1.033 337 K CA -0.112 56.177 56.287 0.004 0.000 1.138 337 K CB 0.343 32.860 32.500 0.029 0.000 0.860 337 K HN 0.431 nan 8.250 nan 0.000 0.490 338 K N 1.686 122.028 120.400 -0.098 0.000 2.044 338 K HA -0.209 4.092 4.320 -0.032 0.000 0.210 338 K C 1.988 178.539 176.600 -0.081 0.000 1.049 338 K CA 1.603 57.710 56.287 -0.301 0.000 0.927 338 K CB -0.070 32.291 32.500 -0.232 0.000 0.713 338 K HN 0.201 nan 8.250 nan 0.000 0.443 339 A N 1.134 123.940 122.820 -0.024 0.000 1.908 339 A HA -0.225 4.076 4.320 -0.032 0.000 0.218 339 A C 1.882 179.490 177.584 0.040 0.000 1.181 339 A CA 2.085 54.129 52.037 0.011 0.000 0.627 339 A CB -0.581 18.422 19.000 0.005 0.000 0.818 339 A HN 0.452 nan 8.150 nan 0.000 0.445 340 E N -1.499 118.734 120.200 0.055 0.000 2.077 340 E HA -0.191 4.140 4.350 -0.032 0.000 0.193 340 E C 1.574 178.260 176.600 0.143 0.000 0.989 340 E CA 1.309 57.758 56.400 0.081 0.000 0.800 340 E CB -0.354 29.395 29.700 0.082 0.000 0.746 340 E HN 0.839 nan 8.360 nan 0.000 0.452 341 W N 1.644 122.918 121.300 -0.044 0.000 2.355 341 W HA -0.198 4.462 4.660 -0.000 0.000 0.309 341 W C 1.945 178.548 176.519 0.139 0.000 1.206 341 W CA 1.768 59.132 57.345 0.032 0.000 1.284 341 W CB -0.160 29.177 29.460 -0.206 0.000 1.145 341 W HN 0.055 nan 8.180 nan 0.000 0.502 342 Q N -0.286 119.602 119.800 0.147 0.000 2.050 342 Q HA -0.230 4.091 4.340 -0.032 0.000 0.202 342 Q C 1.780 177.737 176.000 -0.072 0.000 0.980 342 Q CA 1.811 57.605 55.803 -0.013 0.000 0.840 342 Q CB -0.523 28.250 28.738 0.058 0.000 0.898 342 Q HN 0.226 nan 8.270 nan 0.000 0.424 343 D N 0.347 120.729 120.400 -0.032 0.000 2.144 343 D HA -0.115 4.506 4.640 -0.032 0.000 0.199 343 D C 1.743 177.975 176.300 -0.114 0.000 0.984 343 D CA 1.267 55.231 54.000 -0.060 0.000 0.834 343 D CB -0.103 40.682 40.800 -0.025 0.000 0.955 343 D HN 0.268 nan 8.370 nan 0.000 0.465 344 A N 0.259 123.031 122.820 -0.081 0.000 1.930 344 A HA -0.139 4.162 4.320 -0.032 0.000 0.217 344 A C 2.038 179.347 177.584 -0.459 0.000 1.175 344 A CA 0.732 52.707 52.037 -0.104 0.000 0.627 344 A CB -0.815 18.275 19.000 0.150 0.000 0.815 344 A HN 0.236 nan 8.150 nan 0.000 0.443 345 F N 0.894 120.306 119.950 -0.896 0.000 2.113 345 F HA -0.105 4.457 4.527 0.060 0.000 0.297 345 F C 2.086 177.446 175.800 -0.732 0.000 1.103 345 F CA 2.016 59.198 58.000 -1.364 0.000 1.248 345 F CB -0.235 37.989 39.000 -1.293 0.000 0.999 345 F HN 0.113 nan 8.300 nan 0.000 0.475 346 K N 0.259 120.350 120.400 -0.516 0.000 2.063 346 K HA -0.251 4.050 4.320 -0.032 0.000 0.208 346 K C 2.201 178.524 176.600 -0.461 0.000 1.048 346 K CA 1.851 57.865 56.287 -0.455 0.000 0.928 346 K CB -0.308 32.063 32.500 -0.216 0.000 0.713 346 K HN 0.236 nan 8.250 nan 0.000 0.442 347 K N 0.809 120.989 120.400 -0.366 0.000 2.097 347 K HA -0.118 4.183 4.320 -0.032 0.000 0.206 347 K C 2.080 178.485 176.600 -0.325 0.000 1.049 347 K CA 1.166 57.290 56.287 -0.272 0.000 0.933 347 K CB -0.078 32.316 32.500 -0.177 0.000 0.717 347 K HN 0.143 nan 8.250 nan 0.000 0.442 348 A N 1.559 124.091 122.820 -0.480 0.000 1.933 348 A HA -0.099 4.202 4.320 -0.032 0.000 0.218 348 A C 1.833 179.132 177.584 -0.475 0.000 1.175 348 A CA 1.498 53.266 52.037 -0.449 0.000 0.628 348 A CB -0.662 17.966 19.000 -0.620 0.000 0.814 348 A HN 0.563 nan 8.150 nan 0.000 0.444 349 I N -4.967 115.137 120.570 -0.778 0.000 3.864 349 I HA 0.217 4.368 4.170 -0.032 0.000 0.326 349 I C -0.814 174.914 176.117 -0.649 0.000 1.444 349 I CA -0.113 60.572 61.300 -1.026 0.000 1.195 349 I CB -0.230 37.021 38.000 -1.248 0.000 1.124 349 I HN 0.015 nan 8.210 nan 0.000 0.407 350 D N 1.689 121.896 120.400 -0.323 0.000 2.723 350 D HA -0.144 4.477 4.640 -0.032 0.000 0.236 350 D C -0.136 176.066 176.300 -0.164 0.000 1.138 350 D CA 0.809 54.717 54.000 -0.154 0.000 0.676 350 D CB -1.114 39.685 40.800 -0.001 0.000 1.069 350 D HN 0.488 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 4.321 4.340 -0.032 0.000 0.249 351 L CA 0.000 54.740 54.840 -0.166 0.000 0.813 351 L CB 0.000 41.942 42.059 -0.196 0.000 0.961 351 L HN 0.000 nan 8.230 nan 0.000 0.502