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 1orr_1_D DATA FIRST_RESID 2 DATA SEQUENCE AKLLITGGCG FLGSNLASFA LSQGIDLIVF DNLSRKGATD NLHWLSSLGN DATA SEQUENCE FEFVHGDIRN KNDVTRLITK YMPDSCFHLA GQVAMTTSID NPCMDFEINV DATA SEQUENCE GGTLNLLEAV RQYNSNCNII YSSTNKVYGD LEQYKYNETE TRYTCVDKPN DATA SEQUENCE GYDESTQLDF HSPYGCSKGA ADQYMLDYAR IFGLNTVVFR HSSMYGGRQF DATA SEQUENCE ATYDQGWVGW FCQKAVEIKN GIXXPFTISG NGKQVRDVLH AEDMISLYFT DATA SEQUENCE ALANVSKIRG NAFNIGGTIV NSLSLLELFK LLEDYCNIDM RFTNLPVRES DATA SEQUENCE DQRVFVADIK KITNAIDWSP KVSAKDGVQK MYDWTSSI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.599 177.584 0.026 0.000 1.274 2 A CA 0.000 52.054 52.037 0.028 0.000 0.836 2 A CB 0.000 19.021 19.000 0.035 0.000 0.831 3 K N 0.658 121.069 120.400 0.018 0.000 2.235 3 K HA 0.609 4.951 4.320 0.037 0.000 0.266 3 K C -1.183 175.402 176.600 -0.026 0.000 0.980 3 K CA -0.566 55.730 56.287 0.015 0.000 0.849 3 K CB 1.910 34.433 32.500 0.038 0.000 1.098 3 K HN 0.542 nan 8.250 nan 0.000 0.445 4 L N 5.010 126.205 121.223 -0.048 0.000 2.325 4 L HA 0.454 4.816 4.340 0.037 0.000 0.281 4 L C -1.601 175.192 176.870 -0.128 0.000 1.004 4 L CA -0.885 53.870 54.840 -0.141 0.000 0.823 4 L CB 1.265 43.219 42.059 -0.175 0.000 1.236 4 L HN 0.530 nan 8.230 nan 0.000 0.415 5 L N 6.497 127.628 121.223 -0.153 0.000 2.295 5 L HA 0.654 5.016 4.340 0.037 0.000 0.285 5 L C -1.134 175.682 176.870 -0.091 0.000 1.035 5 L CA 0.024 54.802 54.840 -0.103 0.000 0.806 5 L CB 1.157 43.162 42.059 -0.091 0.000 1.214 5 L HN 0.584 nan 8.230 nan 0.000 0.426 6 I N 4.678 125.241 120.570 -0.011 0.000 2.382 6 I HA 0.297 4.489 4.170 0.037 0.000 0.285 6 I C 0.049 176.256 176.117 0.150 0.000 1.007 6 I CA -0.562 60.782 61.300 0.073 0.000 1.142 6 I CB 1.789 39.842 38.000 0.087 0.000 1.289 6 I HN 0.732 nan 8.210 nan 0.000 0.453 7 T N 1.402 116.081 114.554 0.208 0.000 2.909 7 T HA 0.491 4.862 4.350 0.037 0.000 0.289 7 T C 1.101 175.937 174.700 0.227 0.000 1.005 7 T CA 0.198 62.484 62.100 0.311 0.000 1.084 7 T CB 1.593 70.704 68.868 0.406 0.000 0.975 7 T HN 1.022 nan 8.240 nan 0.000 0.509 8 G N 1.440 110.366 108.800 0.209 0.000 2.160 8 G HA2 -0.200 3.782 3.960 0.037 0.000 0.251 8 G HA3 -0.200 3.782 3.960 0.037 0.000 0.251 8 G C 1.058 176.016 174.900 0.098 0.000 1.008 8 G CA 0.235 45.403 45.100 0.113 0.000 0.724 8 G HN 1.473 nan 8.290 nan 0.000 0.514 9 G N -0.862 108.018 108.800 0.133 0.000 2.527 9 G HA2 -0.060 3.922 3.960 0.037 0.000 0.219 9 G HA3 -0.060 3.922 3.960 0.037 0.000 0.219 9 G C 1.510 176.473 174.900 0.105 0.000 1.117 9 G CA 1.797 46.963 45.100 0.109 0.000 0.759 9 G HN 0.852 nan 8.290 nan 0.000 0.556 10 C N 0.518 119.895 119.300 0.128 0.000 2.791 10 C HA 0.483 4.964 4.460 0.037 0.000 0.270 10 C C 1.923 176.987 174.990 0.123 0.000 1.257 10 C CA -0.793 58.301 59.018 0.126 0.000 1.699 10 C CB -0.747 27.059 27.740 0.110 0.000 1.904 10 C HN 0.435 nan 8.230 nan 0.000 0.603 11 G N -0.399 108.461 108.800 0.100 0.000 2.510 11 G HA2 0.372 4.354 3.960 0.037 0.000 0.280 11 G HA3 0.372 4.354 3.960 0.037 0.000 0.280 11 G C 0.480 175.461 174.900 0.134 0.000 1.386 11 G CA -0.190 44.983 45.100 0.121 0.000 1.047 11 G HN 0.156 nan 8.290 nan 0.000 0.527 12 F N -0.159 119.778 119.950 -0.021 0.000 2.031 12 F HA -0.046 4.504 4.527 0.039 0.000 0.295 12 F C 2.323 178.025 175.800 -0.164 0.000 1.133 12 F CA 1.496 59.427 58.000 -0.114 0.000 1.188 12 F CB -0.626 38.292 39.000 -0.137 0.000 0.974 12 F HN 0.137 nan 8.300 nan 0.000 0.473 13 L N 0.913 121.688 121.223 -0.746 0.000 2.046 13 L HA -0.019 4.343 4.340 0.037 0.000 0.208 13 L C 2.907 179.504 176.870 -0.455 0.000 1.077 13 L CA 1.968 56.300 54.840 -0.846 0.000 0.747 13 L CB -1.706 39.937 42.059 -0.693 0.000 0.896 13 L HN 0.353 nan 8.230 nan 0.000 0.432 14 G N -1.095 107.563 108.800 -0.238 0.000 2.446 14 G HA2 -0.327 3.655 3.960 0.037 0.000 0.217 14 G HA3 -0.327 3.655 3.960 0.037 0.000 0.217 14 G C 1.779 176.670 174.900 -0.016 0.000 1.168 14 G CA 1.275 46.326 45.100 -0.081 0.000 0.771 14 G HN 0.516 nan 8.290 nan 0.000 0.551 15 S N 0.585 116.291 115.700 0.009 0.000 2.383 15 S HA -0.097 4.395 4.470 0.037 0.000 0.227 15 S C 2.078 176.773 174.600 0.160 0.000 1.026 15 S CA 1.349 59.624 58.200 0.125 0.000 0.981 15 S CB -0.454 62.854 63.200 0.181 0.000 0.818 15 S HN 0.411 nan 8.310 nan 0.000 0.472 16 N N 1.743 120.440 118.700 -0.005 0.000 2.106 16 N HA 0.041 4.803 4.740 0.037 0.000 0.188 16 N C 1.832 177.397 175.510 0.091 0.000 1.029 16 N CA 1.574 54.624 53.050 -0.000 0.000 0.848 16 N CB -0.410 37.939 38.487 -0.229 0.000 1.007 16 N HN 0.423 nan 8.380 nan 0.000 0.423 17 L N 0.915 122.170 121.223 0.053 0.000 2.093 17 L HA -0.080 4.282 4.340 0.037 0.000 0.208 17 L C 2.556 179.659 176.870 0.388 0.000 1.085 17 L CA 0.878 55.895 54.840 0.294 0.000 0.755 17 L CB -0.419 41.747 42.059 0.178 0.000 0.904 17 L HN 0.101 nan 8.230 nan 0.000 0.435 18 A N 0.202 123.138 122.820 0.193 0.000 1.898 18 A HA -0.212 4.130 4.320 0.037 0.000 0.216 18 A C 2.556 180.170 177.584 0.050 0.000 1.181 18 A CA 1.894 53.980 52.037 0.082 0.000 0.620 18 A CB -0.716 18.242 19.000 -0.071 0.000 0.819 18 A HN 0.510 nan 8.150 nan 0.000 0.442 19 S N -1.053 114.712 115.700 0.107 0.000 2.368 19 S HA -0.198 4.294 4.470 0.037 0.000 0.225 19 S C 1.849 176.477 174.600 0.047 0.000 1.030 19 S CA 1.508 59.734 58.200 0.044 0.000 0.999 19 S CB -0.763 62.522 63.200 0.141 0.000 0.844 19 S HN 0.518 nan 8.310 nan 0.000 0.459 20 F N 2.993 122.924 119.950 -0.030 0.000 2.134 20 F HA 0.132 4.680 4.527 0.036 0.000 0.299 20 F C 2.582 178.248 175.800 -0.223 0.000 1.097 20 F CA 0.810 58.712 58.000 -0.164 0.000 1.264 20 F CB -0.933 37.904 39.000 -0.272 0.000 1.001 20 F HN 0.294 nan 8.300 nan 0.000 0.479 21 A N 0.613 123.419 122.820 -0.024 0.000 1.908 21 A HA -0.162 4.180 4.320 0.037 0.000 0.218 21 A C 2.307 179.795 177.584 -0.161 0.000 1.181 21 A CA 1.848 53.846 52.037 -0.064 0.000 0.627 21 A CB -1.218 17.910 19.000 0.214 0.000 0.818 21 A HN 0.493 nan 8.150 nan 0.000 0.445 22 L N 0.268 121.417 121.223 -0.124 0.000 2.083 22 L HA -0.189 4.173 4.340 0.037 0.000 0.209 22 L C 3.035 179.805 176.870 -0.167 0.000 1.083 22 L CA 1.615 56.389 54.840 -0.111 0.000 0.752 22 L CB -0.522 41.483 42.059 -0.091 0.000 0.899 22 L HN 0.650 nan 8.230 nan 0.000 0.433 23 S N -0.685 114.862 115.700 -0.255 0.000 2.399 23 S HA -0.187 4.305 4.470 0.037 0.000 0.231 23 S C 1.776 176.164 174.600 -0.353 0.000 1.022 23 S CA 0.770 58.794 58.200 -0.294 0.000 0.983 23 S CB -0.165 62.852 63.200 -0.305 0.000 0.803 23 S HN 0.435 nan 8.310 nan 0.000 0.480 24 Q N 0.605 120.120 119.800 -0.474 0.000 2.403 24 Q HA 0.250 4.612 4.340 0.037 0.000 0.203 24 Q C 1.358 177.241 176.000 -0.194 0.000 0.932 24 Q CA 0.606 56.181 55.803 -0.381 0.000 0.945 24 Q CB -0.124 28.327 28.738 -0.478 0.000 1.045 24 Q HN 0.824 nan 8.270 nan 0.000 0.511 25 G N 1.807 110.518 108.800 -0.148 0.000 2.176 25 G HA2 -0.278 3.704 3.960 0.037 0.000 0.252 25 G HA3 -0.278 3.704 3.960 0.037 0.000 0.252 25 G C 0.055 174.930 174.900 -0.041 0.000 1.024 25 G CA 0.021 45.076 45.100 -0.075 0.000 0.755 25 G HN 0.340 nan 8.290 nan 0.000 0.507 26 I N 0.904 121.450 120.570 -0.040 0.000 2.472 26 I HA 0.219 4.411 4.170 0.037 0.000 0.290 26 I C -0.086 176.047 176.117 0.025 0.000 1.016 26 I CA -0.745 60.560 61.300 0.008 0.000 1.348 26 I CB 0.774 38.800 38.000 0.043 0.000 1.417 26 I HN -0.009 nan 8.210 nan 0.000 0.521 27 D N 6.939 127.361 120.400 0.036 0.000 2.346 27 D HA 0.213 4.875 4.640 0.037 0.000 0.260 27 D C -0.420 175.912 176.300 0.053 0.000 1.252 27 D CA -0.050 53.983 54.000 0.054 0.000 0.895 27 D CB 0.983 41.817 40.800 0.057 0.000 1.097 27 D HN 0.098 nan 8.370 nan 0.000 0.489 28 L N 3.077 124.346 121.223 0.077 0.000 2.325 28 L HA 0.536 4.898 4.340 0.037 0.000 0.278 28 L C -1.149 175.776 176.870 0.090 0.000 1.023 28 L CA -0.603 54.271 54.840 0.056 0.000 0.811 28 L CB 1.389 43.463 42.059 0.024 0.000 1.249 28 L HN 0.201 nan 8.230 nan 0.000 0.431 29 I N 4.982 125.560 120.570 0.013 0.000 2.447 29 I HA 0.474 4.666 4.170 0.037 0.000 0.287 29 I C -0.845 175.280 176.117 0.014 0.000 1.023 29 I CA -0.469 60.805 61.300 -0.043 0.000 1.083 29 I CB 2.000 39.854 38.000 -0.243 0.000 1.245 29 I HN 0.223 nan 8.210 nan 0.000 0.434 30 V N 6.471 126.463 119.914 0.131 0.000 2.417 30 V HA 0.428 4.570 4.120 0.037 0.000 0.291 30 V C -0.955 175.244 176.094 0.176 0.000 1.024 30 V CA -0.674 61.742 62.300 0.194 0.000 0.861 30 V CB 1.675 33.689 31.823 0.318 0.000 0.985 30 V HN 0.509 nan 8.190 nan 0.000 0.436 31 F N 5.037 124.979 119.950 -0.013 0.000 2.477 31 F HA 0.736 5.287 4.527 0.039 0.000 0.335 31 F C -0.513 175.282 175.800 -0.009 0.000 1.130 31 F CA -0.046 57.891 58.000 -0.104 0.000 0.948 31 F CB 1.163 40.103 39.000 -0.101 0.000 1.154 31 F HN 0.551 nan 8.300 nan 0.000 0.439 32 D N 3.516 123.629 120.400 -0.480 0.000 2.648 32 D HA 0.119 4.781 4.640 0.037 0.000 0.244 32 D C -0.799 175.168 176.300 -0.555 0.000 1.244 32 D CA -0.347 53.477 54.000 -0.293 0.000 0.772 32 D CB 1.709 42.575 40.800 0.111 0.000 1.379 32 D HN 0.763 nan 8.370 nan 0.000 0.428 33 N N 1.839 120.269 118.700 -0.449 0.000 2.236 33 N HA 0.140 4.902 4.740 0.037 0.000 0.196 33 N C 0.563 175.960 175.510 -0.187 0.000 1.114 33 N CA -0.188 52.502 53.050 -0.601 0.000 0.859 33 N CB 0.435 38.720 38.487 -0.335 0.000 0.982 33 N HN 0.413 nan 8.380 nan 0.000 0.493 34 L N 0.750 121.946 121.223 -0.046 0.000 4.040 34 L HA -0.287 4.075 4.340 0.037 0.000 0.410 34 L C 1.454 178.345 176.870 0.034 0.000 1.187 34 L CA 0.367 55.237 54.840 0.050 0.000 0.956 34 L CB -2.499 39.641 42.059 0.135 0.000 2.022 34 L HN 0.498 nan 8.230 nan 0.000 0.897 35 S N -0.937 114.771 115.700 0.013 0.000 2.414 35 S HA -0.092 4.400 4.470 0.037 0.000 0.227 35 S C 1.061 175.668 174.600 0.011 0.000 1.022 35 S CA 0.573 58.784 58.200 0.017 0.000 0.958 35 S CB 0.042 63.251 63.200 0.016 0.000 0.797 35 S HN 0.533 nan 8.310 nan 0.000 0.493 36 R N 2.602 123.110 120.500 0.012 0.000 2.491 36 R HA 0.250 4.612 4.340 0.037 0.000 0.283 36 R C -0.793 175.490 176.300 -0.028 0.000 1.072 36 R CA -0.102 56.005 56.100 0.012 0.000 1.048 36 R CB 0.280 30.604 30.300 0.040 0.000 0.983 36 R HN 0.224 nan 8.270 nan 0.000 0.450 37 K N 2.777 123.155 120.400 -0.037 0.000 2.416 37 K HA 0.209 4.551 4.320 0.037 0.000 0.283 37 K C 0.764 177.200 176.600 -0.275 0.000 1.037 37 K CA 0.887 57.107 56.287 -0.111 0.000 0.995 37 K CB 0.806 33.267 32.500 -0.066 0.000 0.938 37 K HN 0.915 nan 8.250 nan 0.000 0.475 38 G N 1.622 110.121 108.800 -0.502 0.000 2.238 38 G HA2 -0.323 3.659 3.960 0.037 0.000 0.217 38 G HA3 -0.323 3.659 3.960 0.037 0.000 0.217 38 G C 1.043 175.655 174.900 -0.479 0.000 0.996 38 G CA 0.145 44.564 45.100 -1.135 0.000 0.632 38 G HN 0.639 nan 8.290 nan 0.000 0.503 39 A N 0.651 123.359 122.820 -0.187 0.000 1.902 39 A HA 0.105 4.447 4.320 0.037 0.000 0.217 39 A C 2.704 180.268 177.584 -0.033 0.000 1.181 39 A CA 3.267 55.282 52.037 -0.037 0.000 0.623 39 A CB -1.191 17.809 19.000 0.002 0.000 0.818 39 A HN 1.582 nan 8.150 nan 0.000 0.443 40 T N -2.247 112.263 114.554 -0.073 0.000 2.821 40 T HA -0.150 4.222 4.350 0.037 0.000 0.267 40 T C 1.345 176.045 174.700 -0.001 0.000 1.046 40 T CA 1.560 63.629 62.100 -0.051 0.000 1.139 40 T CB -0.478 68.354 68.868 -0.061 0.000 0.871 40 T HN 0.361 nan 8.240 nan 0.000 0.454 41 D N 1.674 122.048 120.400 -0.045 0.000 2.117 41 D HA -0.047 4.615 4.640 0.037 0.000 0.198 41 D C 2.183 178.624 176.300 0.234 0.000 0.982 41 D CA 0.872 54.911 54.000 0.066 0.000 0.828 41 D CB -0.462 40.307 40.800 -0.052 0.000 0.967 41 D HN 0.329 nan 8.370 nan 0.000 0.464 42 N N 0.418 119.236 118.700 0.198 0.000 2.188 42 N HA -0.097 4.665 4.740 0.037 0.000 0.184 42 N C 1.837 177.537 175.510 0.317 0.000 1.018 42 N CA 0.211 53.444 53.050 0.305 0.000 0.858 42 N CB -0.320 38.320 38.487 0.256 0.000 0.989 42 N HN 0.159 nan 8.380 nan 0.000 0.426 43 L N 0.554 121.884 121.223 0.177 0.000 2.056 43 L HA -0.121 4.241 4.340 0.037 0.000 0.207 43 L C 2.181 179.174 176.870 0.205 0.000 1.078 43 L CA 1.814 56.725 54.840 0.118 0.000 0.749 43 L CB -0.859 41.120 42.059 -0.133 0.000 0.901 43 L HN 0.198 nan 8.230 nan 0.000 0.433 44 H N -2.124 117.016 119.070 0.116 0.000 2.387 44 H HA -0.247 4.331 4.556 0.037 0.000 0.299 44 H C 1.836 177.291 175.328 0.212 0.000 1.090 44 H CA 2.138 58.259 56.048 0.123 0.000 1.332 44 H CB -0.423 29.397 29.762 0.096 0.000 1.386 44 H HN 0.589 nan 8.280 nan 0.000 0.516 45 W N 0.651 121.991 121.300 0.068 0.000 2.379 45 W HA -0.132 4.553 4.660 0.042 0.000 0.307 45 W C 1.713 178.254 176.519 0.037 0.000 1.200 45 W CA 1.579 58.948 57.345 0.041 0.000 1.297 45 W CB -0.443 29.101 29.460 0.139 0.000 1.140 45 W HN 0.207 nan 8.180 nan 0.000 0.507 46 L N 0.397 121.735 121.223 0.192 0.000 2.141 46 L HA -0.217 4.145 4.340 0.037 0.000 0.209 46 L C 2.517 179.456 176.870 0.115 0.000 1.094 46 L CA 1.427 56.266 54.840 -0.002 0.000 0.763 46 L CB -0.952 41.190 42.059 0.138 0.000 0.908 46 L HN -0.113 nan 8.230 nan 0.000 0.437 47 S N -0.260 115.534 115.700 0.157 0.000 2.402 47 S HA -0.180 4.312 4.470 0.037 0.000 0.233 47 S C 2.031 176.616 174.600 -0.025 0.000 1.030 47 S CA 1.627 59.883 58.200 0.092 0.000 1.003 47 S CB -0.263 62.923 63.200 -0.023 0.000 0.813 47 S HN 0.646 nan 8.310 nan 0.000 0.477 48 S N 0.816 116.442 115.700 -0.123 0.000 2.558 48 S HA 0.237 4.729 4.470 0.037 0.000 0.217 48 S C 1.412 175.931 174.600 -0.135 0.000 0.975 48 S CA -0.045 58.072 58.200 -0.139 0.000 0.912 48 S CB -0.409 62.682 63.200 -0.182 0.000 0.776 48 S HN 0.437 nan 8.310 nan 0.000 0.526 49 L N 0.927 122.062 121.223 -0.147 0.000 2.418 49 L HA 0.402 4.764 4.340 0.037 0.000 0.218 49 L C 1.364 178.199 176.870 -0.059 0.000 1.125 49 L CA 0.384 55.129 54.840 -0.157 0.000 0.835 49 L CB -0.509 41.394 42.059 -0.261 0.000 0.953 49 L HN 0.612 nan 8.230 nan 0.000 0.454 50 G N -1.241 107.576 108.800 0.028 0.000 2.313 50 G HA2 0.065 4.047 3.960 0.037 0.000 0.296 50 G HA3 0.065 4.047 3.960 0.037 0.000 0.296 50 G C -1.697 173.283 174.900 0.133 0.000 1.356 50 G CA -0.826 44.312 45.100 0.062 0.000 0.833 50 G HN -0.151 nan 8.290 nan 0.000 0.552 51 N N -0.043 118.715 118.700 0.097 0.000 2.479 51 N HA 0.828 5.590 4.740 0.037 0.000 0.285 51 N C -0.620 174.999 175.510 0.183 0.000 1.075 51 N CA 0.048 53.125 53.050 0.046 0.000 0.967 51 N CB 1.183 39.681 38.487 0.017 0.000 1.137 51 N HN 0.667 nan 8.380 nan 0.000 0.472 52 F N -1.567 118.401 119.950 0.030 0.000 2.741 52 F HA 0.492 5.040 4.527 0.035 0.000 0.313 52 F C -0.886 174.952 175.800 0.064 0.000 1.153 52 F CA -1.122 56.903 58.000 0.041 0.000 0.931 52 F CB 1.129 40.155 39.000 0.043 0.000 1.335 52 F HN -0.005 nan 8.300 nan 0.000 0.460 53 E N 1.744 122.091 120.200 0.245 0.000 2.134 53 E HA 0.278 4.650 4.350 0.037 0.000 0.278 53 E C -1.787 174.955 176.600 0.236 0.000 0.959 53 E CA -0.377 56.085 56.400 0.104 0.000 0.783 53 E CB 2.078 31.778 29.700 -0.001 0.000 1.095 53 E HN 0.602 nan 8.360 nan 0.000 0.399 54 F N 3.507 123.476 119.950 0.032 0.000 2.411 54 F HA 0.332 4.880 4.527 0.036 0.000 0.352 54 F C -0.907 174.942 175.800 0.081 0.000 1.123 54 F CA -0.887 57.198 58.000 0.141 0.000 1.044 54 F CB 0.905 39.987 39.000 0.137 0.000 1.135 54 F HN 0.052 nan 8.300 nan 0.000 0.461 55 V N 6.554 125.942 119.914 -0.876 0.000 2.376 55 V HA 0.187 4.329 4.120 0.037 0.000 0.287 55 V C -0.200 175.290 176.094 -1.008 0.000 1.015 55 V CA -0.777 61.133 62.300 -0.649 0.000 0.834 55 V CB 0.830 32.555 31.823 -0.163 0.000 1.001 55 V HN 0.743 nan 8.190 nan 0.000 0.428 56 H N 3.539 122.056 119.070 -0.921 0.000 2.722 56 H HA 0.664 5.240 4.556 0.034 0.000 0.328 56 H C 0.105 175.149 175.328 -0.473 0.000 1.067 56 H CA 0.928 56.621 56.048 -0.592 0.000 1.447 56 H CB 1.571 31.245 29.762 -0.147 0.000 1.469 56 H HN 0.850 nan 8.280 nan 0.000 0.544 57 G N 3.467 111.690 108.800 -0.962 0.000 2.523 57 G HA2 0.111 4.093 3.960 0.037 0.000 0.291 57 G HA3 0.111 4.093 3.960 0.037 0.000 0.291 57 G C -1.731 172.778 174.900 -0.652 0.000 1.450 57 G CA -0.732 44.009 45.100 -0.599 0.000 0.790 57 G HN 0.560 nan 8.290 nan 0.000 0.496 58 D N 0.297 120.644 120.400 -0.088 0.000 2.349 58 D HA 0.329 4.991 4.640 0.037 0.000 0.232 58 D C 1.166 177.611 176.300 0.242 0.000 1.071 58 D CA -0.729 53.284 54.000 0.023 0.000 0.832 58 D CB 1.763 42.592 40.800 0.048 0.000 1.086 58 D HN 0.150 nan 8.370 nan 0.000 0.504 59 I N 4.244 124.991 120.570 0.295 0.000 2.530 59 I HA -0.165 4.027 4.170 0.037 0.000 0.257 59 I C 2.026 178.215 176.117 0.119 0.000 1.179 59 I CA 1.188 62.671 61.300 0.305 0.000 1.440 59 I CB 0.098 38.287 38.000 0.315 0.000 1.087 59 I HN 0.377 nan 8.210 nan 0.000 0.440 60 R N 0.147 120.700 120.500 0.088 0.000 2.148 60 R HA -0.066 4.296 4.340 0.037 0.000 0.227 60 R C 0.941 177.257 176.300 0.026 0.000 1.103 60 R CA 0.443 56.562 56.100 0.031 0.000 0.983 60 R CB -0.543 29.776 30.300 0.032 0.000 0.874 60 R HN 0.361 nan 8.270 nan 0.000 0.451 61 N N 1.804 120.540 118.700 0.060 0.000 2.401 61 N HA -0.033 4.729 4.740 0.037 0.000 0.255 61 N C 0.424 175.952 175.510 0.030 0.000 1.110 61 N CA 0.176 53.256 53.050 0.051 0.000 0.949 61 N CB 1.189 39.721 38.487 0.076 0.000 1.110 61 N HN 0.054 nan 8.380 nan 0.000 0.490 62 K N 3.551 123.953 120.400 0.003 0.000 2.063 62 K HA -0.228 4.114 4.320 0.037 0.000 0.208 62 K C 1.484 178.077 176.600 -0.011 0.000 1.048 62 K CA 1.537 57.813 56.287 -0.018 0.000 0.928 62 K CB 0.038 32.525 32.500 -0.021 0.000 0.713 62 K HN 0.483 nan 8.250 nan 0.000 0.442 63 N N 0.992 119.696 118.700 0.006 0.000 2.120 63 N HA -0.164 4.598 4.740 0.037 0.000 0.188 63 N C 1.121 176.640 175.510 0.014 0.000 1.024 63 N CA 1.934 54.987 53.050 0.005 0.000 0.852 63 N CB -0.170 38.325 38.487 0.014 0.000 1.003 63 N HN 0.189 nan 8.380 nan 0.000 0.424 64 D N -0.610 119.822 120.400 0.054 0.000 2.117 64 D HA -0.095 4.567 4.640 0.037 0.000 0.197 64 D C 2.011 178.329 176.300 0.030 0.000 0.987 64 D CA 0.841 54.909 54.000 0.113 0.000 0.829 64 D CB -0.379 40.567 40.800 0.243 0.000 0.961 64 D HN 0.123 nan 8.370 nan 0.000 0.460 65 V N 0.753 120.632 119.914 -0.058 0.000 2.358 65 V HA -0.189 3.953 4.120 0.037 0.000 0.246 65 V C 2.432 178.424 176.094 -0.170 0.000 1.047 65 V CA 1.799 63.963 62.300 -0.227 0.000 1.035 65 V CB -0.760 30.929 31.823 -0.223 0.000 0.658 65 V HN 0.214 nan 8.190 nan 0.000 0.452 66 T N -0.233 114.263 114.554 -0.098 0.000 2.708 66 T HA -0.183 4.189 4.350 0.037 0.000 0.266 66 T C 2.087 176.707 174.700 -0.132 0.000 1.037 66 T CA 1.466 63.513 62.100 -0.088 0.000 1.146 66 T CB -0.235 68.602 68.868 -0.052 0.000 0.865 66 T HN 0.392 nan 8.240 nan 0.000 0.435 67 R N 0.307 120.750 120.500 -0.096 0.000 2.096 67 R HA 0.011 4.373 4.340 0.037 0.000 0.235 67 R C 2.397 178.673 176.300 -0.039 0.000 1.127 67 R CA 0.866 56.915 56.100 -0.084 0.000 0.968 67 R CB -0.552 29.728 30.300 -0.034 0.000 0.861 67 R HN 0.244 nan 8.270 nan 0.000 0.440 68 L N 0.933 122.146 121.223 -0.017 0.000 2.012 68 L HA -0.183 4.179 4.340 0.037 0.000 0.210 68 L C 1.928 178.839 176.870 0.067 0.000 1.073 68 L CA 1.771 56.646 54.840 0.058 0.000 0.748 68 L CB -0.303 41.638 42.059 -0.197 0.000 0.891 68 L HN 0.079 nan 8.230 nan 0.000 0.431 69 I N -0.097 120.440 120.570 -0.056 0.000 2.202 69 I HA -0.228 3.964 4.170 0.037 0.000 0.242 69 I C 2.575 178.664 176.117 -0.046 0.000 1.091 69 I CA 1.882 63.158 61.300 -0.040 0.000 1.368 69 I CB -1.956 36.014 38.000 -0.050 0.000 1.058 69 I HN 0.518 nan 8.210 nan 0.000 0.410 70 T N -1.233 113.239 114.554 -0.137 0.000 2.867 70 T HA -0.199 4.172 4.350 0.037 0.000 0.268 70 T C 1.923 176.524 174.700 -0.166 0.000 1.057 70 T CA 1.278 63.260 62.100 -0.197 0.000 1.136 70 T CB -0.199 68.448 68.868 -0.368 0.000 0.874 70 T HN 0.264 nan 8.240 nan 0.000 0.466 71 K N -0.017 120.276 120.400 -0.178 0.000 2.031 71 K HA -0.010 4.332 4.320 0.037 0.000 0.205 71 K C 1.742 178.078 176.600 -0.441 0.000 1.049 71 K CA 1.073 57.156 56.287 -0.340 0.000 0.939 71 K CB -0.167 32.054 32.500 -0.465 0.000 0.717 71 K HN 0.483 nan 8.250 nan 0.000 0.438 72 Y N -0.057 120.213 120.300 -0.051 0.000 2.503 72 Y HA 0.209 4.781 4.550 0.038 0.000 0.278 72 Y C 0.111 175.992 175.900 -0.032 0.000 1.111 72 Y CA -0.141 57.940 58.100 -0.032 0.000 1.270 72 Y CB 0.249 38.696 38.460 -0.021 0.000 1.063 72 Y HN -0.084 nan 8.280 nan 0.000 0.548 73 M N 1.192 120.834 119.600 0.069 0.000 2.460 73 M HA -0.169 4.333 4.480 0.037 0.000 0.182 73 M C -2.770 173.556 176.300 0.044 0.000 0.903 73 M CA 0.037 55.358 55.300 0.035 0.000 0.555 73 M CB -1.951 30.655 32.600 0.010 0.000 1.106 73 M HN 0.049 nan 8.290 nan 0.000 0.867 74 P HA 0.116 nan 4.420 nan 0.000 0.272 74 P C 0.483 177.782 177.300 -0.002 0.000 1.223 74 P CA 0.021 63.131 63.100 0.016 0.000 0.784 74 P CB 0.792 32.482 31.700 -0.017 0.000 0.923 75 D N -0.517 119.877 120.400 -0.009 0.000 2.271 75 D HA 0.040 4.702 4.640 0.037 0.000 0.206 75 D C 0.208 176.491 176.300 -0.029 0.000 0.967 75 D CA 1.126 55.121 54.000 -0.009 0.000 0.867 75 D CB 0.436 41.236 40.800 0.000 0.000 0.960 75 D HN 0.304 nan 8.370 nan 0.000 0.509 76 S N -0.797 114.863 115.700 -0.067 0.000 2.588 76 S HA 0.482 4.974 4.470 0.037 0.000 0.275 76 S C -1.143 173.351 174.600 -0.177 0.000 1.130 76 S CA -0.801 57.330 58.200 -0.115 0.000 0.855 76 S CB 2.962 66.064 63.200 -0.164 0.000 1.116 76 S HN 0.214 nan 8.310 nan 0.000 0.472 77 C N 2.629 121.830 119.300 -0.165 0.000 2.782 77 C HA 0.763 5.245 4.460 0.037 0.000 0.328 77 C C -2.143 172.875 174.990 0.048 0.000 1.145 77 C CA -0.714 58.229 59.018 -0.126 0.000 1.358 77 C CB -0.057 27.659 27.740 -0.040 0.000 1.841 77 C HN 0.734 nan 8.230 nan 0.000 0.477 78 F N 5.060 125.036 119.950 0.044 0.000 2.361 78 F HA 0.343 4.892 4.527 0.036 0.000 0.364 78 F C 0.446 176.335 175.800 0.149 0.000 1.117 78 F CA -0.415 57.639 58.000 0.090 0.000 1.071 78 F CB 0.434 39.452 39.000 0.030 0.000 1.188 78 F HN 0.694 nan 8.300 nan 0.000 0.464 79 H N 4.937 124.168 119.070 0.268 0.000 2.908 79 H HA 0.420 4.998 4.556 0.038 0.000 0.269 79 H C 0.057 175.510 175.328 0.207 0.000 1.303 79 H CA -0.178 55.998 56.048 0.214 0.000 1.341 79 H CB 0.240 30.135 29.762 0.222 0.000 1.519 79 H HN 0.644 nan 8.280 nan 0.000 0.505 80 L N 2.792 124.005 121.223 -0.018 0.000 2.731 80 L HA 0.424 4.786 4.340 0.037 0.000 0.240 80 L C 1.090 177.891 176.870 -0.116 0.000 1.120 80 L CA -0.112 54.662 54.840 -0.110 0.000 0.913 80 L CB 0.173 42.197 42.059 -0.059 0.000 1.213 80 L HN 0.493 nan 8.230 nan 0.000 0.515 81 A N 1.187 123.963 122.820 -0.075 0.000 2.484 81 A HA 0.548 4.890 4.320 0.037 0.000 0.268 81 A C 0.549 178.114 177.584 -0.031 0.000 1.114 81 A CA 0.677 52.731 52.037 0.029 0.000 0.780 81 A CB -0.437 18.687 19.000 0.208 0.000 1.061 81 A HN 0.325 nan 8.150 nan 0.000 0.505 82 G N 0.931 109.738 108.800 0.010 0.000 2.645 82 G HA2 0.484 4.466 3.960 0.037 0.000 0.292 82 G HA3 0.484 4.466 3.960 0.037 0.000 0.292 82 G C -1.316 173.629 174.900 0.075 0.000 1.415 82 G CA -0.442 44.679 45.100 0.036 0.000 0.785 82 G HN 0.574 nan 8.290 nan 0.000 0.483 83 Q N 0.884 120.752 119.800 0.114 0.000 2.390 83 Q HA 0.311 4.673 4.340 0.037 0.000 0.249 83 Q C 1.104 177.236 176.000 0.220 0.000 0.996 83 Q CA -0.438 55.446 55.803 0.136 0.000 0.899 83 Q CB 1.385 30.209 28.738 0.144 0.000 1.216 83 Q HN 0.836 nan 8.270 nan 0.000 0.465 84 V N 1.334 121.318 119.914 0.117 0.000 3.506 84 V HA 0.455 4.597 4.120 0.037 0.000 0.263 84 V C 0.599 176.545 176.094 -0.248 0.000 1.203 84 V CA 0.659 63.004 62.300 0.074 0.000 1.133 84 V CB 0.119 31.969 31.823 0.046 0.000 0.802 84 V HN 0.542 nan 8.190 nan 0.000 0.459 85 A N 0.800 123.481 122.820 -0.231 0.000 2.292 85 A HA 0.675 5.017 4.320 0.037 0.000 0.319 85 A C 0.858 178.203 177.584 -0.398 0.000 1.206 85 A CA -0.424 51.407 52.037 -0.343 0.000 0.835 85 A CB 1.365 20.266 19.000 -0.164 0.000 1.164 85 A HN 0.207 nan 8.150 nan 0.000 0.505 86 M N 2.298 121.585 119.600 -0.521 0.000 2.086 86 M HA -0.135 4.367 4.480 0.037 0.000 0.261 86 M C 2.177 178.426 176.300 -0.085 0.000 1.067 86 M CA 2.918 58.049 55.300 -0.282 0.000 1.116 86 M CB -1.079 31.389 32.600 -0.220 0.000 1.348 86 M HN 0.996 nan 8.290 nan 0.000 0.407 87 T N -2.129 112.373 114.554 -0.086 0.000 2.635 87 T HA -0.161 4.211 4.350 0.037 0.000 0.267 87 T C 1.711 176.413 174.700 0.002 0.000 1.040 87 T CA 2.357 64.447 62.100 -0.017 0.000 1.156 87 T CB -1.361 67.512 68.868 0.009 0.000 0.863 87 T HN 0.377 nan 8.240 nan 0.000 0.430 88 T N 2.492 117.039 114.554 -0.012 0.000 2.803 88 T HA -0.117 4.255 4.350 0.037 0.000 0.269 88 T C 2.451 177.174 174.700 0.038 0.000 1.052 88 T CA 1.671 63.778 62.100 0.011 0.000 1.136 88 T CB -0.686 68.184 68.868 0.003 0.000 0.864 88 T HN 0.772 nan 8.240 nan 0.000 0.467 89 S N 1.144 116.875 115.700 0.051 0.000 2.419 89 S HA 0.000 4.492 4.470 0.037 0.000 0.233 89 S C 2.004 176.654 174.600 0.083 0.000 1.016 89 S CA 0.664 58.925 58.200 0.102 0.000 0.974 89 S CB -0.667 62.642 63.200 0.180 0.000 0.786 89 S HN 0.530 nan 8.310 nan 0.000 0.492 90 I N 1.479 122.085 120.570 0.060 0.000 2.500 90 I HA -0.028 4.164 4.170 0.037 0.000 0.252 90 I C 2.322 178.464 176.117 0.041 0.000 1.142 90 I CA 1.393 62.723 61.300 0.051 0.000 1.451 90 I CB -0.244 37.782 38.000 0.042 0.000 1.093 90 I HN 0.309 nan 8.210 nan 0.000 0.430 91 D N 0.572 120.995 120.400 0.037 0.000 2.289 91 D HA -0.116 4.546 4.640 0.037 0.000 0.207 91 D C 0.786 177.107 176.300 0.036 0.000 0.966 91 D CA 0.774 54.792 54.000 0.031 0.000 0.868 91 D CB 0.258 41.072 40.800 0.024 0.000 0.943 91 D HN 0.021 nan 8.370 nan 0.000 0.514 92 N N -0.759 117.970 118.700 0.048 0.000 2.716 92 N HA 0.151 4.913 4.740 0.037 0.000 0.245 92 N C -2.336 173.220 175.510 0.077 0.000 1.495 92 N CA -1.364 51.719 53.050 0.056 0.000 0.759 92 N CB 1.254 39.773 38.487 0.053 0.000 1.261 92 N HN -0.080 nan 8.380 nan 0.000 0.515 93 P HA -0.078 nan 4.420 nan 0.000 0.220 93 P C 1.723 179.101 177.300 0.129 0.000 1.148 93 P CA 0.558 63.716 63.100 0.097 0.000 0.803 93 P CB 0.322 32.061 31.700 0.065 0.000 0.782 94 C N -0.426 118.937 119.300 0.105 0.000 2.432 94 C HA -0.079 4.403 4.460 0.037 0.000 0.277 94 C C 2.767 177.868 174.990 0.185 0.000 1.249 94 C CA 0.967 60.068 59.018 0.138 0.000 1.725 94 C CB -1.705 26.089 27.740 0.091 0.000 2.028 94 C HN 0.151 nan 8.230 nan 0.000 0.477 95 M N 0.584 120.261 119.600 0.129 0.000 2.117 95 M HA -0.135 4.367 4.480 0.037 0.000 0.262 95 M C 1.794 178.167 176.300 0.121 0.000 1.065 95 M CA 2.637 58.004 55.300 0.112 0.000 1.114 95 M CB -0.600 32.049 32.600 0.082 0.000 1.361 95 M HN 0.574 nan 8.290 nan 0.000 0.408 96 D N -0.272 120.213 120.400 0.142 0.000 2.117 96 D HA -0.241 4.421 4.640 0.037 0.000 0.197 96 D C 1.722 178.116 176.300 0.156 0.000 0.987 96 D CA 1.536 55.627 54.000 0.151 0.000 0.829 96 D CB -0.266 40.638 40.800 0.174 0.000 0.961 96 D HN 0.466 nan 8.370 nan 0.000 0.460 97 F N 1.327 121.307 119.950 0.051 0.000 2.113 97 F HA -0.035 4.512 4.527 0.035 0.000 0.297 97 F C 2.065 177.885 175.800 0.033 0.000 1.103 97 F CA 1.543 59.566 58.000 0.038 0.000 1.248 97 F CB -0.360 38.663 39.000 0.038 0.000 0.999 97 F HN -0.033 nan 8.300 nan 0.000 0.475 98 E N 0.511 120.689 120.200 -0.036 0.000 2.077 98 E HA -0.207 4.165 4.350 0.037 0.000 0.193 98 E C 2.355 178.865 176.600 -0.150 0.000 0.989 98 E CA 1.815 58.120 56.400 -0.158 0.000 0.800 98 E CB -0.242 29.478 29.700 0.034 0.000 0.746 98 E HN 0.503 nan 8.360 nan 0.000 0.452 99 I N 1.296 121.837 120.570 -0.049 0.000 2.162 99 I HA -0.222 3.970 4.170 0.037 0.000 0.238 99 I C 2.027 178.130 176.117 -0.024 0.000 1.076 99 I CA 0.752 62.048 61.300 -0.007 0.000 1.353 99 I CB -0.257 37.768 38.000 0.042 0.000 1.063 99 I HN 0.072 nan 8.210 nan 0.000 0.408 100 N N 0.518 119.198 118.700 -0.032 0.000 2.135 100 N HA -0.097 4.665 4.740 0.037 0.000 0.186 100 N C 1.829 177.271 175.510 -0.112 0.000 1.027 100 N CA 1.283 54.318 53.050 -0.024 0.000 0.849 100 N CB -0.322 38.158 38.487 -0.012 0.000 1.002 100 N HN 0.183 nan 8.380 nan 0.000 0.425 101 V N 0.415 120.168 119.914 -0.268 0.000 2.341 101 V HA 0.069 4.211 4.120 0.037 0.000 0.240 101 V C 2.495 178.333 176.094 -0.426 0.000 1.035 101 V CA 1.729 63.813 62.300 -0.359 0.000 1.033 101 V CB -1.233 30.314 31.823 -0.461 0.000 0.678 101 V HN 0.257 nan 8.190 nan 0.000 0.464 102 G N 0.553 109.014 108.800 -0.565 0.000 2.446 102 G HA2 -0.178 3.804 3.960 0.037 0.000 0.217 102 G HA3 -0.178 3.804 3.960 0.037 0.000 0.217 102 G C 1.642 176.399 174.900 -0.238 0.000 1.168 102 G CA 1.124 45.992 45.100 -0.387 0.000 0.771 102 G HN 0.585 nan 8.290 nan 0.000 0.551 103 G N 0.109 108.815 108.800 -0.157 0.000 2.418 103 G HA2 -0.158 3.823 3.960 0.037 0.000 0.217 103 G HA3 -0.158 3.823 3.960 0.037 0.000 0.217 103 G C 1.860 176.683 174.900 -0.128 0.000 1.158 103 G CA 1.786 46.847 45.100 -0.065 0.000 0.771 103 G HN 0.396 nan 8.290 nan 0.000 0.545 104 T N 1.374 115.859 114.554 -0.115 0.000 2.777 104 T HA 0.005 4.377 4.350 0.037 0.000 0.266 104 T C 2.265 176.714 174.700 -0.418 0.000 1.040 104 T CA 0.494 62.438 62.100 -0.259 0.000 1.141 104 T CB -0.116 68.600 68.868 -0.255 0.000 0.868 104 T HN -0.009 nan 8.240 nan 0.000 0.444 105 L N 1.649 122.620 121.223 -0.420 0.000 2.141 105 L HA -0.024 4.338 4.340 0.037 0.000 0.209 105 L C 2.214 178.869 176.870 -0.359 0.000 1.094 105 L CA 1.426 55.972 54.840 -0.491 0.000 0.763 105 L CB -1.247 40.522 42.059 -0.484 0.000 0.908 105 L HN 0.253 nan 8.230 nan 0.000 0.437 106 N N 0.120 118.653 118.700 -0.278 0.000 2.104 106 N HA -0.209 4.553 4.740 0.037 0.000 0.190 106 N C 1.801 177.168 175.510 -0.239 0.000 1.024 106 N CA 1.080 54.004 53.050 -0.210 0.000 0.853 106 N CB -0.376 38.016 38.487 -0.158 0.000 1.008 106 N HN 0.207 nan 8.380 nan 0.000 0.424 107 L N 0.984 122.013 121.223 -0.324 0.000 2.027 107 L HA -0.001 4.361 4.340 0.037 0.000 0.206 107 L C 2.039 178.724 176.870 -0.308 0.000 1.074 107 L CA 1.271 55.898 54.840 -0.355 0.000 0.745 107 L CB -0.602 41.125 42.059 -0.553 0.000 0.898 107 L HN 0.102 nan 8.230 nan 0.000 0.433 108 L N -0.599 120.389 121.223 -0.392 0.000 2.042 108 L HA -0.185 4.177 4.340 0.037 0.000 0.210 108 L C 2.689 179.425 176.870 -0.224 0.000 1.076 108 L CA 1.149 55.746 54.840 -0.406 0.000 0.749 108 L CB -0.689 40.859 42.059 -0.852 0.000 0.893 108 L HN 0.338 nan 8.230 nan 0.000 0.432 109 E N 0.058 120.132 120.200 -0.211 0.000 2.072 109 E HA -0.193 4.179 4.350 0.037 0.000 0.191 109 E C 2.284 178.823 176.600 -0.101 0.000 0.985 109 E CA 1.361 57.693 56.400 -0.114 0.000 0.801 109 E CB -0.138 29.492 29.700 -0.115 0.000 0.750 109 E HN 0.473 nan 8.360 nan 0.000 0.452 110 A N 0.936 123.719 122.820 -0.062 0.000 1.902 110 A HA -0.135 4.207 4.320 0.037 0.000 0.217 110 A C 2.610 180.230 177.584 0.061 0.000 1.181 110 A CA 1.435 53.517 52.037 0.074 0.000 0.623 110 A CB -0.685 18.329 19.000 0.023 0.000 0.818 110 A HN 0.133 nan 8.150 nan 0.000 0.443 111 V N 0.014 119.908 119.914 -0.033 0.000 2.358 111 V HA -0.242 3.900 4.120 0.037 0.000 0.246 111 V C 2.661 178.730 176.094 -0.042 0.000 1.047 111 V CA 2.253 64.539 62.300 -0.024 0.000 1.035 111 V CB -0.776 31.018 31.823 -0.049 0.000 0.658 111 V HN 0.684 nan 8.190 nan 0.000 0.452 112 R N -0.216 120.242 120.500 -0.069 0.000 2.091 112 R HA -0.213 4.149 4.340 0.037 0.000 0.238 112 R C 2.286 178.450 176.300 -0.227 0.000 1.136 112 R CA 1.986 58.008 56.100 -0.130 0.000 0.959 112 R CB -0.150 30.023 30.300 -0.213 0.000 0.856 112 R HN 0.595 nan 8.270 nan 0.000 0.437 113 Q N -1.674 117.923 119.800 -0.339 0.000 2.269 113 Q HA -0.092 4.270 4.340 0.037 0.000 0.201 113 Q C 0.718 176.299 176.000 -0.698 0.000 0.946 113 Q CA 1.121 56.560 55.803 -0.607 0.000 0.877 113 Q CB 0.440 28.616 28.738 -0.937 0.000 0.963 113 Q HN 0.516 nan 8.270 nan 0.000 0.472 114 Y N -1.822 118.441 120.300 -0.062 0.000 2.499 114 Y HA 0.245 4.817 4.550 0.036 0.000 0.253 114 Y C 0.417 176.292 175.900 -0.042 0.000 1.105 114 Y CA -0.477 57.592 58.100 -0.051 0.000 1.240 114 Y CB 1.027 39.454 38.460 -0.055 0.000 1.289 114 Y HN -0.037 nan 8.280 nan 0.000 0.534 115 N N -0.210 118.542 118.700 0.088 0.000 2.635 115 N HA -0.003 4.759 4.740 0.037 0.000 0.252 115 N C 0.455 175.976 175.510 0.019 0.000 1.589 115 N CA 0.441 53.522 53.050 0.052 0.000 0.828 115 N CB 0.125 38.642 38.487 0.051 0.000 1.403 115 N HN 0.017 nan 8.380 nan 0.000 0.518 116 S N -0.453 115.251 115.700 0.006 0.000 2.493 116 S HA -0.049 4.443 4.470 0.037 0.000 0.243 116 S C 1.121 175.733 174.600 0.019 0.000 0.991 116 S CA 0.764 58.968 58.200 0.007 0.000 0.957 116 S CB -0.098 63.100 63.200 -0.003 0.000 0.756 116 S HN 0.317 nan 8.310 nan 0.000 0.521 117 N N 0.539 119.250 118.700 0.018 0.000 2.353 117 N HA 0.141 4.903 4.740 0.037 0.000 0.185 117 N C 0.330 175.849 175.510 0.016 0.000 1.098 117 N CA 0.034 53.096 53.050 0.020 0.000 0.872 117 N CB -0.415 38.083 38.487 0.018 0.000 0.970 117 N HN 0.466 nan 8.380 nan 0.000 0.467 118 C N 2.756 122.062 119.300 0.010 0.000 2.523 118 C HA 0.009 4.491 4.460 0.037 0.000 0.406 118 C C 0.304 175.295 174.990 0.003 0.000 1.449 118 C CA -0.653 58.365 59.018 -0.000 0.000 1.588 118 C CB -1.203 26.530 27.740 -0.011 0.000 2.514 118 C HN 0.306 nan 8.230 nan 0.000 0.606 119 N N 5.623 124.323 118.700 -0.001 0.000 2.514 119 N HA 0.503 5.265 4.740 0.037 0.000 0.277 119 N C -0.649 174.868 175.510 0.011 0.000 1.126 119 N CA 0.194 53.250 53.050 0.009 0.000 0.978 119 N CB 0.897 39.392 38.487 0.012 0.000 1.106 119 N HN 0.619 nan 8.380 nan 0.000 0.461 120 I N 2.508 123.091 120.570 0.023 0.000 2.533 120 I HA 0.417 4.609 4.170 0.037 0.000 0.290 120 I C -0.266 175.880 176.117 0.048 0.000 1.056 120 I CA -0.599 60.731 61.300 0.049 0.000 1.057 120 I CB 1.897 39.912 38.000 0.025 0.000 1.240 120 I HN 0.203 nan 8.210 nan 0.000 0.423 121 I N 5.761 126.405 120.570 0.122 0.000 2.378 121 I HA 0.294 4.486 4.170 0.037 0.000 0.291 121 I C -1.173 175.001 176.117 0.095 0.000 0.992 121 I CA -0.816 60.446 61.300 -0.064 0.000 1.154 121 I CB 1.593 39.424 38.000 -0.282 0.000 1.315 121 I HN 0.460 nan 8.210 nan 0.000 0.448 122 Y N 5.829 126.050 120.300 -0.132 0.000 2.341 122 Y HA 0.369 4.941 4.550 0.036 0.000 0.337 122 Y C 0.181 176.074 175.900 -0.011 0.000 1.014 122 Y CA -1.328 56.764 58.100 -0.013 0.000 1.111 122 Y CB 1.660 40.120 38.460 -0.000 0.000 1.194 122 Y HN 0.559 nan 8.280 nan 0.000 0.462 123 S N 3.739 119.080 115.700 -0.597 0.000 2.473 123 S HA 0.408 4.900 4.470 0.037 0.000 0.312 123 S C 0.138 174.306 174.600 -0.719 0.000 1.087 123 S CA -0.611 57.397 58.200 -0.320 0.000 1.077 123 S CB 0.734 63.939 63.200 0.009 0.000 1.065 123 S HN 0.642 nan 8.310 nan 0.000 0.510 124 S N 2.128 117.527 115.700 -0.501 0.000 2.607 124 S HA 0.735 5.227 4.470 0.037 0.000 0.272 124 S C 0.211 174.739 174.600 -0.120 0.000 1.166 124 S CA -0.269 57.733 58.200 -0.329 0.000 1.021 124 S CB 1.345 64.469 63.200 -0.127 0.000 1.113 124 S HN 0.895 nan 8.310 nan 0.000 0.531 125 T N -0.666 113.806 114.554 -0.136 0.000 2.883 125 T HA 0.358 4.730 4.350 0.037 0.000 0.301 125 T C 0.533 175.132 174.700 -0.168 0.000 1.158 125 T CA -0.294 61.762 62.100 -0.073 0.000 1.007 125 T CB 0.863 69.709 68.868 -0.037 0.000 1.186 125 T HN 0.753 nan 8.240 nan 0.000 0.499 126 N N 1.595 120.169 118.700 -0.211 0.000 2.459 126 N HA -0.003 4.759 4.740 0.037 0.000 0.181 126 N C 1.222 176.535 175.510 -0.328 0.000 1.046 126 N CA 0.535 53.291 53.050 -0.490 0.000 0.904 126 N CB -0.081 37.652 38.487 -1.257 0.000 0.964 126 N HN 0.510 nan 8.380 nan 0.000 0.444 127 K N 0.502 120.798 120.400 -0.173 0.000 2.442 127 K HA -0.040 4.301 4.320 0.037 0.000 0.198 127 K C 1.554 178.099 176.600 -0.092 0.000 1.042 127 K CA 1.015 57.265 56.287 -0.063 0.000 0.958 127 K CB -0.060 32.502 32.500 0.103 0.000 0.766 127 K HN 0.353 nan 8.250 nan 0.000 0.474 128 V N -2.237 117.521 119.914 -0.260 0.000 3.305 128 V HA -0.162 3.980 4.120 0.037 0.000 0.269 128 V C 1.242 177.275 176.094 -0.101 0.000 1.157 128 V CA 1.060 63.229 62.300 -0.220 0.000 1.157 128 V CB -0.987 30.585 31.823 -0.418 0.000 0.772 128 V HN 0.223 nan 8.190 nan 0.000 0.498 129 Y N 1.811 122.140 120.300 0.048 0.000 2.466 129 Y HA 0.531 5.103 4.550 0.036 0.000 0.272 129 Y C 1.859 177.715 175.900 -0.073 0.000 1.169 129 Y CA 0.251 58.369 58.100 0.029 0.000 1.285 129 Y CB 0.227 38.711 38.460 0.040 0.000 1.078 129 Y HN 0.563 nan 8.280 nan 0.000 0.523 130 G N 1.489 110.264 108.800 -0.040 0.000 2.542 130 G HA2 -0.371 3.611 3.960 0.037 0.000 0.235 130 G HA3 -0.371 3.611 3.960 0.037 0.000 0.235 130 G C 0.192 174.872 174.900 -0.367 0.000 1.286 130 G CA 0.166 44.977 45.100 -0.482 0.000 0.904 130 G HN 0.399 nan 8.290 nan 0.000 0.577 131 D N 0.153 120.256 120.400 -0.494 0.000 2.347 131 D HA 0.205 4.867 4.640 0.037 0.000 0.213 131 D C 1.782 178.040 176.300 -0.070 0.000 0.985 131 D CA 0.812 54.711 54.000 -0.168 0.000 0.879 131 D CB -0.121 40.647 40.800 -0.053 0.000 0.919 131 D HN 1.415 nan 8.370 nan 0.000 0.526 132 L N -0.392 120.802 121.223 -0.048 0.000 3.865 132 L HA -0.184 4.178 4.340 0.037 0.000 0.408 132 L C 0.595 177.571 176.870 0.177 0.000 1.209 132 L CA 0.397 55.285 54.840 0.080 0.000 0.940 132 L CB -1.156 40.963 42.059 0.100 0.000 1.971 132 L HN 0.100 nan 8.230 nan 0.000 0.899 133 E N 0.593 120.826 120.200 0.056 0.000 2.481 133 E HA -0.110 4.262 4.350 0.037 0.000 0.195 133 E C 2.000 178.634 176.600 0.057 0.000 1.047 133 E CA 0.812 57.267 56.400 0.091 0.000 0.867 133 E CB 0.043 29.757 29.700 0.024 0.000 0.858 133 E HN 0.761 nan 8.360 nan 0.000 0.513 134 Q N -0.134 119.604 119.800 -0.102 0.000 2.436 134 Q HA -0.106 4.256 4.340 0.037 0.000 0.209 134 Q C 0.161 175.963 176.000 -0.330 0.000 0.965 134 Q CA 0.576 56.220 55.803 -0.265 0.000 0.910 134 Q CB -0.331 28.161 28.738 -0.409 0.000 0.980 134 Q HN 0.310 nan 8.270 nan 0.000 0.491 135 Y N 0.986 121.342 120.300 0.095 0.000 2.488 135 Y HA 0.417 4.988 4.550 0.036 0.000 0.325 135 Y C 0.068 175.901 175.900 -0.112 0.000 1.204 135 Y CA -1.300 56.773 58.100 -0.045 0.000 1.229 135 Y CB 1.155 39.547 38.460 -0.113 0.000 1.274 135 Y HN -0.200 nan 8.280 nan 0.000 0.493 136 K N 1.232 121.584 120.400 -0.080 0.000 2.183 136 K HA 0.396 4.738 4.320 0.037 0.000 0.274 136 K C -1.690 174.714 176.600 -0.327 0.000 1.009 136 K CA -0.316 55.923 56.287 -0.080 0.000 0.888 136 K CB 0.745 33.236 32.500 -0.014 0.000 1.078 136 K HN 0.381 nan 8.250 nan 0.000 0.459 137 Y N 0.363 120.707 120.300 0.074 0.000 2.650 137 Y HA 0.495 5.068 4.550 0.038 0.000 0.331 137 Y C 0.084 176.043 175.900 0.099 0.000 1.082 137 Y CA -1.054 57.094 58.100 0.081 0.000 1.171 137 Y CB 1.699 40.185 38.460 0.044 0.000 1.326 137 Y HN 0.466 nan 8.280 nan 0.000 0.513 138 N N 0.770 119.661 118.700 0.319 0.000 2.310 138 N HA 0.199 4.961 4.740 0.037 0.000 0.292 138 N C -1.672 174.005 175.510 0.278 0.000 1.049 138 N CA -0.747 52.439 53.050 0.227 0.000 0.849 138 N CB 2.349 40.909 38.487 0.121 0.000 1.532 138 N HN 0.690 nan 8.380 nan 0.000 0.479 139 E N 0.358 120.684 120.200 0.210 0.000 2.231 139 E HA 0.502 4.874 4.350 0.037 0.000 0.277 139 E C -0.278 176.323 176.600 0.002 0.000 0.999 139 E CA -0.444 56.001 56.400 0.074 0.000 0.827 139 E CB 1.182 30.923 29.700 0.068 0.000 1.101 139 E HN 0.652 nan 8.360 nan 0.000 0.393 140 T N -0.154 114.359 114.554 -0.069 0.000 2.724 140 T HA 0.256 4.628 4.350 0.037 0.000 0.274 140 T C 0.810 175.464 174.700 -0.076 0.000 0.984 140 T CA -0.639 61.432 62.100 -0.047 0.000 1.024 140 T CB 1.129 69.978 68.868 -0.032 0.000 1.320 140 T HN 0.440 nan 8.240 nan 0.000 0.555 141 E N 0.331 120.501 120.200 -0.049 0.000 2.204 141 E HA -0.057 4.315 4.350 0.037 0.000 0.194 141 E C 1.667 178.229 176.600 -0.064 0.000 0.989 141 E CA 1.848 58.220 56.400 -0.046 0.000 0.824 141 E CB -0.172 29.514 29.700 -0.022 0.000 0.756 141 E HN 0.874 nan 8.360 nan 0.000 0.477 142 T N -2.098 112.410 114.554 -0.077 0.000 2.975 142 T HA 0.179 4.551 4.350 0.037 0.000 0.261 142 T C 0.722 175.339 174.700 -0.138 0.000 0.984 142 T CA -0.477 61.572 62.100 -0.086 0.000 0.911 142 T CB 0.360 69.199 68.868 -0.048 0.000 1.127 142 T HN 0.142 nan 8.240 nan 0.000 0.514 143 R N -0.918 119.482 120.500 -0.167 0.000 2.741 143 R HA 0.595 4.957 4.340 0.037 0.000 0.274 143 R C -1.920 174.256 176.300 -0.207 0.000 1.029 143 R CA -1.117 54.873 56.100 -0.184 0.000 0.880 143 R CB 0.563 30.827 30.300 -0.061 0.000 1.264 143 R HN 0.118 nan 8.270 nan 0.000 0.465 144 Y N -0.081 120.233 120.300 0.022 0.000 2.376 144 Y HA 0.506 5.077 4.550 0.035 0.000 0.325 144 Y C 0.014 175.983 175.900 0.114 0.000 1.199 144 Y CA -0.398 57.745 58.100 0.072 0.000 1.206 144 Y CB 2.788 41.279 38.460 0.051 0.000 1.229 144 Y HN 0.501 nan 8.280 nan 0.000 0.480 145 T N 1.508 116.271 114.554 0.348 0.000 2.886 145 T HA 0.175 4.547 4.350 0.037 0.000 0.292 145 T C -1.452 173.357 174.700 0.181 0.000 1.012 145 T CA -0.585 61.637 62.100 0.204 0.000 0.982 145 T CB 1.032 69.957 68.868 0.095 0.000 1.018 145 T HN 0.735 nan 8.240 nan 0.000 0.451 146 C N 5.236 124.548 119.300 0.020 0.000 2.227 146 C HA 0.380 4.862 4.460 0.037 0.000 0.333 146 C C 2.106 176.935 174.990 -0.267 0.000 1.145 146 C CA -0.441 58.409 59.018 -0.280 0.000 1.643 146 C CB -1.967 25.569 27.740 -0.340 0.000 2.185 146 C HN 0.854 nan 8.230 nan 0.000 0.497 147 V N 5.221 124.993 119.914 -0.238 0.000 2.282 147 V HA -0.209 3.933 4.120 0.037 0.000 0.249 147 V C 1.867 177.853 176.094 -0.179 0.000 1.057 147 V CA 2.756 64.963 62.300 -0.154 0.000 1.032 147 V CB -0.443 31.320 31.823 -0.098 0.000 0.645 147 V HN 0.843 nan 8.190 nan 0.000 0.447 148 D N -0.612 119.654 120.400 -0.224 0.000 2.347 148 D HA -0.008 4.654 4.640 0.037 0.000 0.215 148 D C 0.783 176.884 176.300 -0.331 0.000 0.976 148 D CA 0.584 54.460 54.000 -0.207 0.000 0.884 148 D CB 0.010 40.751 40.800 -0.099 0.000 0.915 148 D HN 0.334 nan 8.370 nan 0.000 0.526 149 K N 0.785 120.913 120.400 -0.454 0.000 3.029 149 K HA 0.158 4.500 4.320 0.037 0.000 0.169 149 K C -2.186 174.123 176.600 -0.487 0.000 1.090 149 K CA -1.189 54.758 56.287 -0.566 0.000 0.883 149 K CB 1.938 33.839 32.500 -0.999 0.000 1.080 149 K HN -0.057 nan 8.250 nan 0.000 0.613 150 P HA -0.120 nan 4.420 nan 0.000 0.219 150 P C 0.427 177.587 177.300 -0.232 0.000 1.146 150 P CA 1.184 64.146 63.100 -0.230 0.000 0.808 150 P CB 0.355 31.961 31.700 -0.158 0.000 0.779 151 N N -0.951 117.591 118.700 -0.263 0.000 2.236 151 N HA 0.229 4.991 4.740 0.037 0.000 0.196 151 N C 1.054 176.391 175.510 -0.288 0.000 1.114 151 N CA 0.903 53.821 53.050 -0.220 0.000 0.859 151 N CB 0.699 39.092 38.487 -0.157 0.000 0.982 151 N HN 0.166 nan 8.380 nan 0.000 0.493 152 G N 0.124 108.633 108.800 -0.484 0.000 2.498 152 G HA2 -0.172 3.810 3.960 0.037 0.000 0.651 152 G HA3 -0.172 3.810 3.960 0.037 0.000 0.651 152 G C -1.591 172.822 174.900 -0.811 0.000 1.284 152 G CA -0.976 43.725 45.100 -0.666 0.000 0.950 152 G HN 0.107 nan 8.290 nan 0.000 0.511 153 Y N 1.302 121.339 120.300 -0.438 0.000 2.387 153 Y HA 0.571 5.143 4.550 0.037 0.000 0.336 153 Y C 0.733 176.500 175.900 -0.221 0.000 1.067 153 Y CA 0.003 57.883 58.100 -0.367 0.000 1.114 153 Y CB 1.703 39.902 38.460 -0.435 0.000 1.208 153 Y HN 0.879 nan 8.280 nan 0.000 0.458 154 D N -0.295 120.092 120.400 -0.022 0.000 2.588 154 D HA 0.218 4.880 4.640 0.037 0.000 0.268 154 D C 0.230 176.553 176.300 0.039 0.000 1.176 154 D CA -0.674 53.342 54.000 0.027 0.000 1.080 154 D CB 0.529 41.340 40.800 0.019 0.000 1.186 154 D HN 0.448 nan 8.370 nan 0.000 0.619 155 E N -0.913 119.351 120.200 0.107 0.000 2.338 155 E HA -0.073 4.299 4.350 0.037 0.000 0.197 155 E C 1.540 178.229 176.600 0.147 0.000 1.007 155 E CA 1.227 57.726 56.400 0.166 0.000 0.849 155 E CB -0.277 29.487 29.700 0.107 0.000 0.774 155 E HN 0.474 nan 8.360 nan 0.000 0.506 156 S N -0.633 115.119 115.700 0.087 0.000 2.603 156 S HA 0.031 4.523 4.470 0.037 0.000 0.220 156 S C 0.767 175.431 174.600 0.107 0.000 0.967 156 S CA -0.295 57.958 58.200 0.087 0.000 0.920 156 S CB -0.285 62.950 63.200 0.059 0.000 0.773 156 S HN -0.043 nan 8.310 nan 0.000 0.529 157 T N 3.200 117.802 114.554 0.079 0.000 2.930 157 T HA 0.186 4.558 4.350 0.037 0.000 0.306 157 T C -0.059 174.773 174.700 0.221 0.000 1.045 157 T CA -0.117 62.033 62.100 0.083 0.000 1.134 157 T CB 0.695 69.425 68.868 -0.230 0.000 0.961 157 T HN 0.394 nan 8.240 nan 0.000 0.545 158 Q N 2.341 122.256 119.800 0.191 0.000 2.330 158 Q HA 0.181 4.543 4.340 0.037 0.000 0.279 158 Q C -0.763 175.391 176.000 0.256 0.000 1.024 158 Q CA 0.213 56.116 55.803 0.167 0.000 0.900 158 Q CB 0.129 28.910 28.738 0.072 0.000 1.221 158 Q HN 0.559 nan 8.270 nan 0.000 0.396 159 L N 3.412 124.738 121.223 0.173 0.000 2.349 159 L HA 0.361 4.723 4.340 0.037 0.000 0.275 159 L C -0.270 176.582 176.870 -0.029 0.000 1.115 159 L CA -0.038 54.875 54.840 0.122 0.000 0.820 159 L CB 0.767 42.853 42.059 0.045 0.000 1.135 159 L HN 0.732 nan 8.230 nan 0.000 0.445 160 D N 3.111 123.517 120.400 0.011 0.000 2.362 160 D HA 0.165 4.827 4.640 0.037 0.000 0.228 160 D C -0.915 175.536 176.300 0.252 0.000 1.326 160 D CA -0.321 53.681 54.000 0.003 0.000 0.927 160 D CB 0.269 41.100 40.800 0.052 0.000 1.501 160 D HN 0.167 nan 8.370 nan 0.000 0.519 161 F N 2.916 122.954 119.950 0.147 0.000 2.502 161 F HA 0.247 4.796 4.527 0.038 0.000 0.371 161 F C 1.225 177.212 175.800 0.311 0.000 1.083 161 F CA -0.265 57.824 58.000 0.147 0.000 1.174 161 F CB 0.598 39.631 39.000 0.056 0.000 1.096 161 F HN 0.143 nan 8.300 nan 0.000 0.545 162 H N 2.523 121.708 119.070 0.193 0.000 2.466 162 H HA 0.376 4.954 4.556 0.036 0.000 0.338 162 H C -0.030 175.372 175.328 0.123 0.000 1.091 162 H CA -0.457 55.666 56.048 0.125 0.000 1.207 162 H CB 1.906 31.722 29.762 0.090 0.000 1.466 162 H HN 0.848 nan 8.280 nan 0.000 0.493 163 S N 1.985 117.788 115.700 0.171 0.000 3.273 163 S HA -0.121 4.371 4.470 0.037 0.000 0.842 163 S C -2.572 172.120 174.600 0.152 0.000 1.077 163 S CA -0.742 57.546 58.200 0.146 0.000 1.159 163 S CB -1.025 62.281 63.200 0.176 0.000 0.798 163 S HN 0.463 nan 8.310 nan 0.000 0.271 164 P HA -0.063 nan 4.420 nan 0.000 0.216 164 P C 1.459 178.856 177.300 0.162 0.000 1.150 164 P CA 1.828 65.011 63.100 0.138 0.000 0.837 164 P CB -0.221 31.554 31.700 0.125 0.000 0.786 165 Y N 0.874 121.206 120.300 0.053 0.000 2.181 165 Y HA -0.114 4.462 4.550 0.043 0.000 0.288 165 Y C 2.429 178.329 175.900 -0.000 0.000 1.146 165 Y CA 2.123 60.241 58.100 0.030 0.000 1.164 165 Y CB -1.140 37.332 38.460 0.020 0.000 0.982 165 Y HN -0.118 nan 8.280 nan 0.000 0.515 166 G N -0.861 107.955 108.800 0.027 0.000 2.422 166 G HA2 -0.270 3.712 3.960 0.037 0.000 0.218 166 G HA3 -0.270 3.712 3.960 0.037 0.000 0.218 166 G C 1.656 176.424 174.900 -0.220 0.000 1.146 166 G CA 1.126 46.158 45.100 -0.113 0.000 0.769 166 G HN 0.541 nan 8.290 nan 0.000 0.547 167 C N 1.122 120.417 119.300 -0.009 0.000 2.446 167 C HA -0.004 4.478 4.460 0.037 0.000 0.277 167 C C 3.520 178.472 174.990 -0.063 0.000 1.275 167 C CA 1.438 60.494 59.018 0.064 0.000 1.727 167 C CB -0.692 27.158 27.740 0.183 0.000 2.010 167 C HN 0.606 nan 8.230 nan 0.000 0.486 168 S N 0.981 116.651 115.700 -0.049 0.000 2.357 168 S HA -0.123 4.369 4.470 0.037 0.000 0.221 168 S C 1.818 176.320 174.600 -0.164 0.000 1.031 168 S CA 1.047 59.231 58.200 -0.028 0.000 0.982 168 S CB -0.348 62.880 63.200 0.047 0.000 0.853 168 S HN 0.480 nan 8.310 nan 0.000 0.458 169 K N 1.620 121.824 120.400 -0.327 0.000 2.057 169 K HA 0.049 4.391 4.320 0.037 0.000 0.207 169 K C 2.413 178.805 176.600 -0.348 0.000 1.049 169 K CA 1.386 57.487 56.287 -0.311 0.000 0.931 169 K CB -1.380 30.785 32.500 -0.557 0.000 0.714 169 K HN 0.550 nan 8.250 nan 0.000 0.440 170 G N 1.179 109.550 108.800 -0.715 0.000 2.418 170 G HA2 -0.227 3.755 3.960 0.037 0.000 0.217 170 G HA3 -0.227 3.755 3.960 0.037 0.000 0.217 170 G C 1.721 176.257 174.900 -0.608 0.000 1.158 170 G CA 1.177 45.512 45.100 -1.276 0.000 0.771 170 G HN 0.378 nan 8.290 nan 0.000 0.545 171 A N 1.141 123.791 122.820 -0.282 0.000 1.902 171 A HA 0.298 4.640 4.320 0.037 0.000 0.217 171 A C 2.805 180.441 177.584 0.087 0.000 1.181 171 A CA 2.181 54.258 52.037 0.067 0.000 0.623 171 A CB -0.745 18.368 19.000 0.188 0.000 0.818 171 A HN 0.761 nan 8.150 nan 0.000 0.443 172 A N 0.059 122.858 122.820 -0.035 0.000 1.933 172 A HA -0.199 4.143 4.320 0.037 0.000 0.218 172 A C 1.943 179.406 177.584 -0.202 0.000 1.175 172 A CA 1.953 53.899 52.037 -0.152 0.000 0.628 172 A CB -0.551 18.283 19.000 -0.277 0.000 0.814 172 A HN 0.594 nan 8.150 nan 0.000 0.444 173 D N -0.652 119.704 120.400 -0.073 0.000 2.084 173 D HA -0.193 4.469 4.640 0.037 0.000 0.194 173 D C 1.850 178.158 176.300 0.013 0.000 0.990 173 D CA 1.597 55.615 54.000 0.030 0.000 0.826 173 D CB -0.224 40.584 40.800 0.013 0.000 0.971 173 D HN 0.363 nan 8.370 nan 0.000 0.453 174 Q N -0.535 119.278 119.800 0.022 0.000 2.124 174 Q HA -0.159 4.203 4.340 0.037 0.000 0.202 174 Q C 2.349 178.355 176.000 0.010 0.000 0.977 174 Q CA 0.953 56.769 55.803 0.023 0.000 0.850 174 Q CB -0.702 28.057 28.738 0.035 0.000 0.901 174 Q HN 0.579 nan 8.270 nan 0.000 0.429 175 Y N -0.014 120.278 120.300 -0.014 0.000 2.242 175 Y HA -0.163 4.409 4.550 0.036 0.000 0.291 175 Y C 2.451 178.335 175.900 -0.028 0.000 1.137 175 Y CA 0.805 58.904 58.100 -0.003 0.000 1.181 175 Y CB -0.031 38.357 38.460 -0.121 0.000 0.989 175 Y HN 0.069 nan 8.280 nan 0.000 0.527 176 M N -0.440 119.175 119.600 0.025 0.000 2.080 176 M HA -0.259 4.243 4.480 0.037 0.000 0.260 176 M C 2.182 178.531 176.300 0.081 0.000 1.068 176 M CA 1.741 57.029 55.300 -0.020 0.000 1.109 176 M CB -1.127 31.431 32.600 -0.071 0.000 1.342 176 M HN 0.361 nan 8.290 nan 0.000 0.405 177 L N -0.652 120.611 121.223 0.067 0.000 2.046 177 L HA -0.229 4.133 4.340 0.037 0.000 0.208 177 L C 2.048 178.966 176.870 0.081 0.000 1.077 177 L CA 1.396 56.270 54.840 0.056 0.000 0.747 177 L CB -0.759 41.315 42.059 0.024 0.000 0.896 177 L HN 0.274 nan 8.230 nan 0.000 0.432 178 D N -1.040 119.428 120.400 0.113 0.000 2.178 178 D HA -0.198 4.464 4.640 0.037 0.000 0.202 178 D C 2.033 178.432 176.300 0.165 0.000 0.974 178 D CA 0.968 55.028 54.000 0.099 0.000 0.841 178 D CB 0.049 40.885 40.800 0.060 0.000 0.953 178 D HN 0.164 nan 8.370 nan 0.000 0.478 179 Y N 0.434 120.809 120.300 0.124 0.000 2.333 179 Y HA 0.003 4.575 4.550 0.038 0.000 0.290 179 Y C 2.262 178.246 175.900 0.140 0.000 1.144 179 Y CA 0.934 59.176 58.100 0.236 0.000 1.228 179 Y CB -0.578 38.015 38.460 0.222 0.000 0.985 179 Y HN 0.020 nan 8.280 nan 0.000 0.542 180 A N -0.147 122.796 122.820 0.204 0.000 1.873 180 A HA -0.168 4.174 4.320 0.037 0.000 0.215 180 A C 2.321 179.926 177.584 0.034 0.000 1.186 180 A CA 1.623 53.725 52.037 0.107 0.000 0.616 180 A CB -0.471 18.572 19.000 0.072 0.000 0.823 180 A HN 0.355 nan 8.150 nan 0.000 0.442 181 R N -0.661 119.835 120.500 -0.006 0.000 2.066 181 R HA -0.012 4.350 4.340 0.037 0.000 0.232 181 R C 1.984 178.196 176.300 -0.147 0.000 1.131 181 R CA 1.490 57.551 56.100 -0.063 0.000 0.955 181 R CB -0.239 30.020 30.300 -0.068 0.000 0.851 181 R HN 0.465 nan 8.270 nan 0.000 0.432 182 I N -0.646 119.762 120.570 -0.271 0.000 2.277 182 I HA -0.152 4.040 4.170 0.037 0.000 0.243 182 I C 1.370 177.095 176.117 -0.652 0.000 1.094 182 I CA 1.608 62.562 61.300 -0.578 0.000 1.393 182 I CB -0.493 36.939 38.000 -0.947 0.000 1.078 182 I HN 0.102 nan 8.210 nan 0.000 0.417 183 F N 0.447 120.309 119.950 -0.147 0.000 2.678 183 F HA 0.368 4.917 4.527 0.036 0.000 0.305 183 F C 1.703 177.467 175.800 -0.060 0.000 1.090 183 F CA 0.360 58.279 58.000 -0.135 0.000 1.272 183 F CB 0.130 38.992 39.000 -0.231 0.000 1.060 183 F HN 0.219 nan 8.300 nan 0.000 0.576 184 G N 1.352 110.199 108.800 0.078 0.000 2.155 184 G HA2 -0.297 3.685 3.960 0.037 0.000 0.257 184 G HA3 -0.297 3.685 3.960 0.037 0.000 0.257 184 G C 0.338 175.289 174.900 0.086 0.000 0.983 184 G CA -0.169 44.968 45.100 0.063 0.000 0.676 184 G HN 0.263 nan 8.290 nan 0.000 0.528 185 L N 0.092 121.395 121.223 0.133 0.000 2.467 185 L HA 0.171 4.533 4.340 0.037 0.000 0.270 185 L C 0.362 177.281 176.870 0.083 0.000 1.205 185 L CA -0.233 54.679 54.840 0.120 0.000 0.828 185 L CB 0.235 42.404 42.059 0.183 0.000 1.101 185 L HN 0.059 nan 8.230 nan 0.000 0.479 186 N N 1.640 120.375 118.700 0.059 0.000 3.188 186 N HA 0.109 4.871 4.740 0.037 0.000 0.279 186 N C -0.132 175.400 175.510 0.036 0.000 1.213 186 N CA -0.106 52.971 53.050 0.044 0.000 1.138 186 N CB 0.429 38.937 38.487 0.034 0.000 1.417 186 N HN 0.605 nan 8.380 nan 0.000 0.526 187 T N -2.490 112.089 114.554 0.041 0.000 2.945 187 T HA 0.715 5.087 4.350 0.037 0.000 0.286 187 T C 0.018 174.721 174.700 0.005 0.000 1.025 187 T CA -0.687 61.427 62.100 0.024 0.000 1.039 187 T CB 1.887 70.777 68.868 0.037 0.000 1.068 187 T HN -0.100 nan 8.240 nan 0.000 0.497 188 V N 1.575 121.462 119.914 -0.045 0.000 2.808 188 V HA 0.549 4.691 4.120 0.037 0.000 0.308 188 V C -0.689 175.300 176.094 -0.175 0.000 1.099 188 V CA -0.868 61.375 62.300 -0.096 0.000 0.920 188 V CB 2.185 33.866 31.823 -0.237 0.000 1.014 188 V HN 0.941 nan 8.190 nan 0.000 0.425 189 V N 4.623 124.491 119.914 -0.077 0.000 2.459 189 V HA 0.539 4.681 4.120 0.037 0.000 0.295 189 V C -0.700 175.406 176.094 0.020 0.000 1.029 189 V CA -0.409 61.868 62.300 -0.039 0.000 0.874 189 V CB 1.771 33.638 31.823 0.073 0.000 0.985 189 V HN 0.710 nan 8.190 nan 0.000 0.438 190 F N 3.957 123.808 119.950 -0.164 0.000 2.402 190 F HA 0.510 5.058 4.527 0.035 0.000 0.355 190 F C 0.833 176.409 175.800 -0.374 0.000 1.123 190 F CA -0.937 56.846 58.000 -0.362 0.000 1.021 190 F CB 1.485 39.989 39.000 -0.827 0.000 1.160 190 F HN 0.310 nan 8.300 nan 0.000 0.451 191 R N 3.500 124.006 120.500 0.009 0.000 2.408 191 R HA 0.180 4.542 4.340 0.037 0.000 0.308 191 R C -0.553 175.778 176.300 0.052 0.000 1.210 191 R CA -0.477 55.632 56.100 0.014 0.000 1.115 191 R CB -0.036 30.320 30.300 0.094 0.000 1.127 191 R HN 0.519 nan 8.270 nan 0.000 0.523 192 H N 0.534 119.647 119.070 0.072 0.000 2.610 192 H HA 0.094 4.673 4.556 0.038 0.000 0.336 192 H C 0.397 175.781 175.328 0.092 0.000 1.087 192 H CA 0.180 56.279 56.048 0.085 0.000 1.405 192 H CB 1.783 31.582 29.762 0.061 0.000 1.460 192 H HN 0.378 nan 8.280 nan 0.000 0.538 193 S N 1.417 117.321 115.700 0.341 0.000 2.719 193 S HA 0.253 4.745 4.470 0.037 0.000 0.285 193 S C -0.151 174.635 174.600 0.309 0.000 1.137 193 S CA -0.797 57.605 58.200 0.335 0.000 1.012 193 S CB 0.558 64.074 63.200 0.525 0.000 1.134 193 S HN 0.653 nan 8.310 nan 0.000 0.544 194 S N 1.473 117.382 115.700 0.348 0.000 2.558 194 S HA 0.210 4.702 4.470 0.037 0.000 0.293 194 S C -0.226 174.541 174.600 0.279 0.000 1.292 194 S CA 0.326 58.727 58.200 0.334 0.000 1.063 194 S CB -0.381 63.114 63.200 0.493 0.000 0.831 194 S HN 0.592 nan 8.310 nan 0.000 0.499 195 M N 2.676 122.411 119.600 0.225 0.000 2.591 195 M HA 0.640 5.142 4.480 0.037 0.000 0.306 195 M C -0.964 175.487 176.300 0.251 0.000 1.190 195 M CA -0.756 54.677 55.300 0.221 0.000 0.889 195 M CB 2.134 34.801 32.600 0.112 0.000 1.728 195 M HN 0.856 nan 8.290 nan 0.000 0.458 196 Y N -0.909 119.374 120.300 -0.029 0.000 2.656 196 Y HA 0.931 5.502 4.550 0.034 0.000 0.334 196 Y C -0.611 175.057 175.900 -0.386 0.000 1.179 196 Y CA -0.688 57.192 58.100 -0.366 0.000 1.050 196 Y CB 1.268 39.523 38.460 -0.341 0.000 1.308 196 Y HN 0.929 nan 8.280 nan 0.000 0.456 197 G N -0.209 108.187 108.800 -0.672 0.000 2.356 197 G HA2 0.444 4.426 3.960 0.037 0.000 0.288 197 G HA3 0.444 4.426 3.960 0.037 0.000 0.288 197 G C -0.615 173.775 174.900 -0.850 0.000 1.302 197 G CA -0.359 44.306 45.100 -0.726 0.000 0.887 197 G HN 1.350 nan 8.290 nan 0.000 0.521 198 G N -1.330 106.897 108.800 -0.955 0.000 2.594 198 G HA2 0.527 4.508 3.960 0.037 0.000 0.243 198 G HA3 0.527 4.508 3.960 0.037 0.000 0.243 198 G C 0.830 174.945 174.900 -1.309 0.000 1.229 198 G CA 0.948 44.936 45.100 -1.855 0.000 0.843 198 G HN 1.543 nan 8.290 nan 0.000 0.578 199 R N -1.672 117.846 120.500 -1.636 0.000 3.840 199 R HA -0.163 4.199 4.340 0.037 0.000 0.464 199 R C 0.562 176.587 176.300 -0.459 0.000 0.986 199 R CA 1.374 57.053 56.100 -0.701 0.000 1.305 199 R CB -2.118 27.895 30.300 -0.477 0.000 1.950 199 R HN 0.777 nan 8.270 nan 0.000 0.526 200 Q N 0.368 119.678 119.800 -0.818 0.000 2.274 200 Q HA 0.435 4.797 4.340 0.037 0.000 0.256 200 Q C -0.876 174.867 176.000 -0.429 0.000 0.927 200 Q CA -0.161 55.230 55.803 -0.687 0.000 0.939 200 Q CB 0.445 28.439 28.738 -1.239 0.000 1.201 200 Q HN 0.112 nan 8.270 nan 0.000 0.426 201 F N 3.246 123.192 119.950 -0.008 0.000 2.319 201 F HA 0.434 4.980 4.527 0.031 0.000 0.356 201 F C 0.534 176.350 175.800 0.028 0.000 1.100 201 F CA -0.680 57.358 58.000 0.063 0.000 1.220 201 F CB 0.703 39.745 39.000 0.069 0.000 1.506 201 F HN 0.608 nan 8.300 nan 0.000 0.512 202 A N 1.675 124.560 122.820 0.109 0.000 2.448 202 A HA 0.552 4.894 4.320 0.037 0.000 0.239 202 A C 0.569 178.276 177.584 0.205 0.000 1.080 202 A CA 0.274 52.373 52.037 0.103 0.000 0.779 202 A CB 0.127 19.175 19.000 0.079 0.000 1.026 202 A HN 0.630 nan 8.150 nan 0.000 0.499 203 T N -2.157 112.446 114.554 0.082 0.000 2.864 203 T HA 0.411 4.783 4.350 0.037 0.000 0.289 203 T C 0.606 174.944 174.700 -0.603 0.000 1.082 203 T CA 0.051 62.130 62.100 -0.036 0.000 1.009 203 T CB 0.457 69.297 68.868 -0.046 0.000 1.234 203 T HN 0.672 nan 8.240 nan 0.000 0.526 204 Y N 1.003 120.576 120.300 -1.212 0.000 2.151 204 Y HA -0.171 4.396 4.550 0.028 0.000 0.284 204 Y C 1.845 177.226 175.900 -0.865 0.000 1.166 204 Y CA 2.294 59.387 58.100 -1.677 0.000 1.163 204 Y CB -0.407 37.508 38.460 -0.908 0.000 0.974 204 Y HN 0.695 nan 8.280 nan 0.000 0.511 205 D N -0.704 119.417 120.400 -0.465 0.000 2.289 205 D HA -0.070 4.592 4.640 0.037 0.000 0.207 205 D C 0.459 176.587 176.300 -0.287 0.000 0.966 205 D CA 0.774 54.589 54.000 -0.309 0.000 0.868 205 D CB 0.278 41.011 40.800 -0.111 0.000 0.943 205 D HN 0.338 nan 8.370 nan 0.000 0.514 206 Q N -0.451 119.199 119.800 -0.250 0.000 2.327 206 Q HA 0.403 4.765 4.340 0.037 0.000 0.265 206 Q C -1.113 174.834 176.000 -0.089 0.000 0.993 206 Q CA -0.224 55.493 55.803 -0.144 0.000 0.885 206 Q CB 2.347 31.026 28.738 -0.099 0.000 1.379 206 Q HN 0.206 nan 8.270 nan 0.000 0.408 207 G N 4.863 113.648 108.800 -0.025 0.000 2.970 207 G HA2 -0.143 3.839 3.960 0.037 0.000 0.249 207 G HA3 -0.143 3.839 3.960 0.037 0.000 0.249 207 G C 0.355 175.264 174.900 0.016 0.000 1.113 207 G CA 0.078 45.161 45.100 -0.029 0.000 1.119 207 G HN 0.762 nan 8.290 nan 0.000 0.552 208 W N 0.263 121.535 121.300 -0.047 0.000 2.355 208 W HA -0.116 4.561 4.660 0.029 0.000 0.309 208 W C 1.221 177.816 176.519 0.127 0.000 1.206 208 W CA 1.737 59.090 57.345 0.013 0.000 1.284 208 W CB -1.145 28.383 29.460 0.112 0.000 1.145 208 W HN 0.377 nan 8.180 nan 0.000 0.502 209 V N 2.538 122.012 119.914 -0.734 0.000 2.358 209 V HA -0.189 3.953 4.120 0.037 0.000 0.246 209 V C 2.932 178.875 176.094 -0.251 0.000 1.047 209 V CA 2.411 64.285 62.300 -0.709 0.000 1.035 209 V CB -1.629 29.581 31.823 -1.022 0.000 0.658 209 V HN 0.393 nan 8.190 nan 0.000 0.452 210 G N -1.041 107.640 108.800 -0.198 0.000 2.402 210 G HA2 -0.284 3.698 3.960 0.037 0.000 0.216 210 G HA3 -0.284 3.698 3.960 0.037 0.000 0.216 210 G C 1.506 176.385 174.900 -0.034 0.000 1.162 210 G CA 0.709 45.751 45.100 -0.098 0.000 0.777 210 G HN 0.623 nan 8.290 nan 0.000 0.539 211 W N 0.918 122.074 121.300 -0.239 0.000 2.333 211 W HA -0.109 4.556 4.660 0.008 0.000 0.316 211 W C 2.056 178.366 176.519 -0.348 0.000 1.215 211 W CA 1.129 58.270 57.345 -0.339 0.000 1.278 211 W CB -0.472 28.665 29.460 -0.538 0.000 1.154 211 W HN 0.279 nan 8.180 nan 0.000 0.486 212 F N 0.591 120.477 119.950 -0.107 0.000 2.293 212 F HA -0.209 4.350 4.527 0.053 0.000 0.300 212 F C 2.762 178.439 175.800 -0.206 0.000 1.086 212 F CA 1.066 58.923 58.000 -0.238 0.000 1.375 212 F CB -0.955 38.116 39.000 0.118 0.000 1.045 212 F HN -0.148 nan 8.300 nan 0.000 0.516 213 C N -0.571 118.741 119.300 0.021 0.000 2.446 213 C HA -0.180 4.302 4.460 0.037 0.000 0.277 213 C C 2.870 177.861 174.990 0.002 0.000 1.275 213 C CA 0.979 60.056 59.018 0.099 0.000 1.727 213 C CB -0.863 26.936 27.740 0.098 0.000 2.010 213 C HN 0.416 nan 8.230 nan 0.000 0.486 214 Q N 1.521 121.220 119.800 -0.169 0.000 2.061 214 Q HA -0.171 4.191 4.340 0.037 0.000 0.204 214 Q C 2.155 177.964 176.000 -0.318 0.000 0.984 214 Q CA 1.854 57.498 55.803 -0.267 0.000 0.846 214 Q CB -0.322 28.186 28.738 -0.384 0.000 0.902 214 Q HN 0.339 nan 8.270 nan 0.000 0.421 215 K N 0.061 120.162 120.400 -0.499 0.000 2.113 215 K HA -0.069 4.273 4.320 0.037 0.000 0.208 215 K C 1.875 178.361 176.600 -0.191 0.000 1.047 215 K CA 1.398 57.394 56.287 -0.485 0.000 0.928 215 K CB -0.918 31.131 32.500 -0.752 0.000 0.716 215 K HN 0.324 nan 8.250 nan 0.000 0.446 216 A N 0.397 123.169 122.820 -0.081 0.000 1.873 216 A HA -0.110 4.232 4.320 0.037 0.000 0.215 216 A C 2.493 180.160 177.584 0.138 0.000 1.186 216 A CA 1.650 53.728 52.037 0.070 0.000 0.616 216 A CB -0.685 18.422 19.000 0.178 0.000 0.823 216 A HN 0.051 nan 8.150 nan 0.000 0.442 217 V N 0.633 120.632 119.914 0.141 0.000 2.255 217 V HA -0.307 3.835 4.120 0.037 0.000 0.247 217 V C 2.430 178.531 176.094 0.011 0.000 1.051 217 V CA 2.339 64.684 62.300 0.074 0.000 1.018 217 V CB -0.991 30.777 31.823 -0.091 0.000 0.641 217 V HN 0.646 nan 8.190 nan 0.000 0.445 218 E N -0.243 119.932 120.200 -0.041 0.000 2.147 218 E HA -0.267 4.105 4.350 0.037 0.000 0.199 218 E C 2.099 178.699 176.600 -0.000 0.000 1.005 218 E CA 1.844 58.222 56.400 -0.036 0.000 0.810 218 E CB -0.296 29.364 29.700 -0.066 0.000 0.736 218 E HN 0.583 nan 8.360 nan 0.000 0.460 219 I N 1.137 121.717 120.570 0.018 0.000 2.130 219 I HA -0.274 3.918 4.170 0.037 0.000 0.234 219 I C 2.653 178.783 176.117 0.023 0.000 1.067 219 I CA 1.313 62.632 61.300 0.032 0.000 1.339 219 I CB -0.293 37.737 38.000 0.049 0.000 1.073 219 I HN -0.002 nan 8.210 nan 0.000 0.405 220 K N 1.205 121.622 120.400 0.029 0.000 2.127 220 K HA -0.253 4.089 4.320 0.037 0.000 0.212 220 K C 0.740 177.349 176.600 0.015 0.000 1.050 220 K CA 2.228 58.529 56.287 0.023 0.000 0.929 220 K CB -0.408 32.121 32.500 0.048 0.000 0.715 220 K HN 0.231 nan 8.250 nan 0.000 0.457 221 N N 0.992 119.701 118.700 0.015 0.000 2.906 221 N HA 0.121 4.883 4.740 0.037 0.000 0.282 221 N C 0.627 176.138 175.510 0.002 0.000 1.293 221 N CA 0.775 53.827 53.050 0.003 0.000 1.059 221 N CB 0.181 38.663 38.487 -0.007 0.000 1.388 221 N HN 0.581 nan 8.380 nan 0.000 0.533 222 G N 0.248 109.050 108.800 0.004 0.000 5.359 222 G HA2 -0.462 3.520 3.960 0.037 0.000 0.333 222 G HA3 -0.462 3.520 3.960 0.037 0.000 0.333 222 G C 0.912 175.817 174.900 0.009 0.000 1.365 222 G CA 0.969 46.071 45.100 0.004 0.000 1.008 222 G HN 0.597 nan 8.290 nan 0.000 0.816 227 F N 2.318 122.377 119.950 0.181 0.000 2.380 227 F HA 0.747 5.294 4.527 0.035 0.000 0.321 227 F C 0.250 176.277 175.800 0.379 0.000 1.103 227 F CA -0.310 57.863 58.000 0.289 0.000 1.067 227 F CB 0.367 39.553 39.000 0.311 0.000 1.265 227 F HN -0.039 nan 8.300 nan 0.000 0.517 228 T N 0.447 115.431 114.554 0.716 0.000 2.942 228 T HA 0.765 5.137 4.350 0.037 0.000 0.289 228 T C -0.595 174.537 174.700 0.720 0.000 1.044 228 T CA -0.755 61.684 62.100 0.564 0.000 1.023 228 T CB 1.779 70.921 68.868 0.456 0.000 1.123 228 T HN 1.048 nan 8.240 nan 0.000 0.512 229 I N -1.632 119.212 120.570 0.457 0.000 2.647 229 I HA 0.711 4.903 4.170 0.037 0.000 0.295 229 I C -0.894 175.364 176.117 0.235 0.000 1.078 229 I CA -1.003 60.497 61.300 0.334 0.000 1.048 229 I CB 2.578 40.595 38.000 0.029 0.000 1.239 229 I HN 0.538 nan 8.210 nan 0.000 0.421 230 S N 4.642 120.450 115.700 0.180 0.000 2.415 230 S HA 0.767 5.259 4.470 0.037 0.000 0.313 230 S C 0.411 175.052 174.600 0.069 0.000 1.067 230 S CA 0.271 58.543 58.200 0.121 0.000 1.099 230 S CB 0.342 63.595 63.200 0.088 0.000 0.991 230 S HN 1.375 nan 8.310 nan 0.000 0.491 231 G N 3.946 112.795 108.800 0.082 0.000 2.472 231 G HA2 -0.220 3.762 3.960 0.037 0.000 0.205 231 G HA3 -0.220 3.762 3.960 0.037 0.000 0.205 231 G C 0.189 175.139 174.900 0.082 0.000 1.270 231 G CA -0.175 44.969 45.100 0.073 0.000 0.974 231 G HN 0.651 nan 8.290 nan 0.000 0.542 232 N N 0.893 119.641 118.700 0.079 0.000 2.412 232 N HA 0.371 5.133 4.740 0.037 0.000 0.184 232 N C 1.834 177.347 175.510 0.006 0.000 1.101 232 N CA 1.681 54.773 53.050 0.070 0.000 0.881 232 N CB 0.203 38.726 38.487 0.060 0.000 0.969 232 N HN 2.504 nan 8.380 nan 0.000 0.459 233 G N 0.367 109.131 108.800 -0.060 0.000 2.176 233 G HA2 -0.333 3.649 3.960 0.037 0.000 0.253 233 G HA3 -0.333 3.649 3.960 0.037 0.000 0.253 233 G C 0.778 175.555 174.900 -0.205 0.000 0.979 233 G CA 0.488 45.475 45.100 -0.188 0.000 0.641 233 G HN 0.483 nan 8.290 nan 0.000 0.530 234 K N 0.659 120.956 120.400 -0.171 0.000 2.426 234 K HA 0.079 4.421 4.320 0.037 0.000 0.193 234 K C 1.481 178.023 176.600 -0.097 0.000 1.028 234 K CA 0.493 56.613 56.287 -0.278 0.000 1.047 234 K CB 0.064 32.150 32.500 -0.690 0.000 0.821 234 K HN 0.729 nan 8.250 nan 0.000 0.513 235 Q N 1.355 121.185 119.800 0.051 0.000 2.395 235 Q HA 0.106 4.468 4.340 0.037 0.000 0.271 235 Q C -0.202 175.769 176.000 -0.049 0.000 1.026 235 Q CA 0.280 56.146 55.803 0.106 0.000 0.900 235 Q CB 0.951 29.681 28.738 -0.013 0.000 1.266 235 Q HN -0.194 nan 8.270 nan 0.000 0.430 236 V N 2.439 122.368 119.914 0.026 0.000 2.769 236 V HA 0.597 4.739 4.120 0.037 0.000 0.312 236 V C -0.316 175.828 176.094 0.083 0.000 1.061 236 V CA -0.936 61.379 62.300 0.025 0.000 0.931 236 V CB 2.057 33.935 31.823 0.092 0.000 1.010 236 V HN 0.730 nan 8.190 nan 0.000 0.433 237 R N 1.922 122.504 120.500 0.136 0.000 2.673 237 R HA 0.453 4.815 4.340 0.037 0.000 0.281 237 R C -1.481 175.014 176.300 0.326 0.000 0.991 237 R CA -0.916 55.356 56.100 0.286 0.000 0.896 237 R CB 1.959 32.508 30.300 0.415 0.000 1.201 237 R HN 0.904 nan 8.270 nan 0.000 0.457 238 D N 0.767 121.350 120.400 0.305 0.000 2.304 238 D HA 0.303 4.965 4.640 0.037 0.000 0.247 238 D C 0.305 176.788 176.300 0.305 0.000 1.089 238 D CA -0.503 53.646 54.000 0.249 0.000 0.910 238 D CB 1.015 41.932 40.800 0.195 0.000 1.199 238 D HN 0.201 nan 8.370 nan 0.000 0.426 239 V N -1.161 118.907 119.914 0.256 0.000 2.555 239 V HA 0.658 4.800 4.120 0.037 0.000 0.302 239 V C -0.852 175.476 176.094 0.391 0.000 1.038 239 V CA -1.116 61.358 62.300 0.290 0.000 0.887 239 V CB 1.305 33.150 31.823 0.035 0.000 0.991 239 V HN 0.489 nan 8.190 nan 0.000 0.434 240 L N 4.297 125.766 121.223 0.411 0.000 2.349 240 L HA 0.556 4.918 4.340 0.037 0.000 0.278 240 L C -0.141 176.734 176.870 0.008 0.000 0.996 240 L CA -0.235 54.762 54.840 0.261 0.000 0.825 240 L CB 1.241 43.446 42.059 0.243 0.000 1.243 240 L HN 0.989 nan 8.230 nan 0.000 0.412 241 H N 3.552 122.477 119.070 -0.242 0.000 2.690 241 H HA 0.199 4.778 4.556 0.038 0.000 0.365 241 H C 0.974 176.114 175.328 -0.314 0.000 1.142 241 H CA 0.556 56.222 56.048 -0.637 0.000 1.417 241 H CB 1.896 31.399 29.762 -0.433 0.000 1.446 241 H HN 0.923 nan 8.280 nan 0.000 0.599 242 A N 4.323 126.600 122.820 -0.905 0.000 1.927 242 A HA -0.260 4.082 4.320 0.037 0.000 0.220 242 A C 2.200 179.694 177.584 -0.150 0.000 1.185 242 A CA 2.138 53.894 52.037 -0.468 0.000 0.639 242 A CB -0.550 18.159 19.000 -0.485 0.000 0.820 242 A HN 0.926 nan 8.150 nan 0.000 0.451 243 E N -0.299 119.989 120.200 0.147 0.000 2.085 243 E HA -0.203 4.169 4.350 0.037 0.000 0.194 243 E C 1.491 178.145 176.600 0.090 0.000 0.994 243 E CA 1.321 57.797 56.400 0.127 0.000 0.801 243 E CB -0.205 29.573 29.700 0.130 0.000 0.743 243 E HN 0.596 nan 8.360 nan 0.000 0.453 244 D N 0.203 120.689 120.400 0.143 0.000 2.183 244 D HA -0.126 4.536 4.640 0.037 0.000 0.203 244 D C 1.882 178.397 176.300 0.360 0.000 0.969 244 D CA 0.621 54.788 54.000 0.279 0.000 0.842 244 D CB -0.126 40.833 40.800 0.266 0.000 0.957 244 D HN 0.154 nan 8.370 nan 0.000 0.484 245 M N 0.874 120.546 119.600 0.121 0.000 2.132 245 M HA -0.119 4.383 4.480 0.037 0.000 0.263 245 M C 2.004 178.303 176.300 -0.001 0.000 1.065 245 M CA 1.090 56.391 55.300 0.002 0.000 1.122 245 M CB -0.412 32.087 32.600 -0.168 0.000 1.365 245 M HN -0.061 nan 8.290 nan 0.000 0.411 246 I N 0.594 121.135 120.570 -0.048 0.000 2.179 246 I HA -0.310 3.882 4.170 0.037 0.000 0.242 246 I C 2.587 178.707 176.117 0.005 0.000 1.088 246 I CA 1.698 62.970 61.300 -0.048 0.000 1.357 246 I CB -0.579 37.321 38.000 -0.167 0.000 1.051 246 I HN 0.421 nan 8.210 nan 0.000 0.409 247 S N 1.336 117.044 115.700 0.013 0.000 2.368 247 S HA -0.203 4.289 4.470 0.037 0.000 0.225 247 S C 2.014 176.662 174.600 0.079 0.000 1.030 247 S CA 1.037 59.285 58.200 0.079 0.000 0.999 247 S CB -0.927 62.387 63.200 0.190 0.000 0.844 247 S HN 0.376 nan 8.310 nan 0.000 0.459 248 L N 0.707 121.841 121.223 -0.149 0.000 1.989 248 L HA -0.052 4.310 4.340 0.037 0.000 0.211 248 L C 2.268 178.928 176.870 -0.351 0.000 1.071 248 L CA 1.814 56.189 54.840 -0.776 0.000 0.749 248 L CB -1.221 40.000 42.059 -1.397 0.000 0.890 248 L HN 0.256 nan 8.230 nan 0.000 0.431 249 Y N -0.876 119.242 120.300 -0.303 0.000 2.097 249 Y HA -0.252 4.320 4.550 0.038 0.000 0.282 249 Y C 2.320 178.056 175.900 -0.272 0.000 1.152 249 Y CA 2.460 60.330 58.100 -0.384 0.000 1.136 249 Y CB -0.798 37.166 38.460 -0.827 0.000 0.975 249 Y HN 0.164 nan 8.280 nan 0.000 0.498 250 F N -0.972 119.058 119.950 0.135 0.000 2.186 250 F HA -0.199 4.349 4.527 0.036 0.000 0.299 250 F C 2.414 178.299 175.800 0.141 0.000 1.090 250 F CA 1.722 59.853 58.000 0.219 0.000 1.307 250 F CB -0.931 38.189 39.000 0.199 0.000 1.019 250 F HN -0.085 nan 8.300 nan 0.000 0.489 251 T N -0.288 114.391 114.554 0.209 0.000 2.737 251 T HA -0.143 4.229 4.350 0.037 0.000 0.265 251 T C 2.311 177.046 174.700 0.059 0.000 1.038 251 T CA 1.232 63.412 62.100 0.133 0.000 1.144 251 T CB -0.610 68.323 68.868 0.108 0.000 0.866 251 T HN 0.275 nan 8.240 nan 0.000 0.434 252 A N 1.516 124.323 122.820 -0.022 0.000 1.883 252 A HA -0.061 4.281 4.320 0.037 0.000 0.217 252 A C 2.235 179.812 177.584 -0.012 0.000 1.186 252 A CA 1.410 53.412 52.037 -0.058 0.000 0.624 252 A CB -0.909 18.054 19.000 -0.061 0.000 0.822 252 A HN 0.397 nan 8.150 nan 0.000 0.444 253 L N -0.108 121.135 121.223 0.035 0.000 2.012 253 L HA -0.115 4.247 4.340 0.037 0.000 0.210 253 L C 2.654 179.581 176.870 0.095 0.000 1.073 253 L CA 2.380 57.276 54.840 0.093 0.000 0.748 253 L CB -0.955 41.215 42.059 0.184 0.000 0.891 253 L HN 0.354 nan 8.230 nan 0.000 0.431 254 A N -1.033 121.864 122.820 0.128 0.000 2.019 254 A HA -0.151 4.191 4.320 0.037 0.000 0.219 254 A C 1.822 179.454 177.584 0.081 0.000 1.164 254 A CA 1.655 53.764 52.037 0.120 0.000 0.644 254 A CB -0.597 18.492 19.000 0.149 0.000 0.805 254 A HN 0.663 nan 8.150 nan 0.000 0.449 255 N N -0.103 118.634 118.700 0.062 0.000 2.251 255 N HA 0.062 4.824 4.740 0.037 0.000 0.217 255 N C 1.228 176.762 175.510 0.041 0.000 1.124 255 N CA 0.353 53.431 53.050 0.048 0.000 0.843 255 N CB 0.841 39.350 38.487 0.036 0.000 1.024 255 N HN 0.256 nan 8.380 nan 0.000 0.501 256 V N 1.573 121.511 119.914 0.040 0.000 2.317 256 V HA -0.309 3.833 4.120 0.037 0.000 0.251 256 V C 2.486 178.608 176.094 0.047 0.000 1.065 256 V CA 2.689 65.011 62.300 0.036 0.000 1.049 256 V CB -0.588 31.253 31.823 0.030 0.000 0.651 256 V HN 0.476 nan 8.190 nan 0.000 0.450 257 S N 0.926 116.654 115.700 0.046 0.000 2.420 257 S HA -0.292 4.200 4.470 0.037 0.000 0.237 257 S C 1.897 176.528 174.600 0.052 0.000 1.023 257 S CA 1.836 60.063 58.200 0.045 0.000 0.991 257 S CB -0.614 62.611 63.200 0.041 0.000 0.792 257 S HN 0.918 nan 8.310 nan 0.000 0.488 258 K N 1.327 121.763 120.400 0.060 0.000 2.379 258 K HA 0.235 4.577 4.320 0.037 0.000 0.194 258 K C 1.677 178.340 176.600 0.104 0.000 1.031 258 K CA 0.748 57.078 56.287 0.071 0.000 1.037 258 K CB -0.313 32.227 32.500 0.066 0.000 0.824 258 K HN 0.710 nan 8.250 nan 0.000 0.516 259 I N -0.606 120.036 120.570 0.121 0.000 4.154 259 I HA 0.209 4.401 4.170 0.037 0.000 0.334 259 I C 0.075 176.301 176.117 0.181 0.000 1.371 259 I CA -1.072 60.359 61.300 0.219 0.000 1.110 259 I CB 0.115 38.284 38.000 0.281 0.000 1.085 259 I HN -0.059 nan 8.210 nan 0.000 0.398 260 R N 2.025 122.587 120.500 0.102 0.000 2.619 260 R HA 0.282 4.644 4.340 0.037 0.000 0.268 260 R C 0.961 177.295 176.300 0.056 0.000 0.990 260 R CA 0.743 56.885 56.100 0.071 0.000 1.092 260 R CB -0.281 30.050 30.300 0.051 0.000 0.935 260 R HN 0.406 nan 8.270 nan 0.000 0.415 261 G N 1.082 109.906 108.800 0.040 0.000 2.159 261 G HA2 -0.271 3.711 3.960 0.037 0.000 0.256 261 G HA3 -0.271 3.711 3.960 0.037 0.000 0.256 261 G C -0.466 174.419 174.900 -0.025 0.000 0.977 261 G CA 0.184 45.294 45.100 0.017 0.000 0.652 261 G HN 0.759 nan 8.290 nan 0.000 0.531 262 N N 0.026 118.696 118.700 -0.050 0.000 2.362 262 N HA 0.731 5.493 4.740 0.037 0.000 0.299 262 N C -0.142 175.183 175.510 -0.307 0.000 1.170 262 N CA 0.272 53.179 53.050 -0.237 0.000 0.825 262 N CB 1.970 40.185 38.487 -0.455 0.000 1.299 262 N HN 0.563 nan 8.380 nan 0.000 0.502 263 A N 1.052 123.618 122.820 -0.423 0.000 2.340 263 A HA 0.816 5.158 4.320 0.037 0.000 0.331 263 A C -1.383 175.916 177.584 -0.475 0.000 1.140 263 A CA -0.396 51.492 52.037 -0.248 0.000 0.801 263 A CB 0.403 19.363 19.000 -0.067 0.000 1.234 263 A HN 0.542 nan 8.150 nan 0.000 0.469 264 F N 0.794 120.826 119.950 0.137 0.000 2.578 264 F HA 0.368 4.917 4.527 0.036 0.000 0.311 264 F C -0.058 175.816 175.800 0.123 0.000 1.094 264 F CA -0.888 57.192 58.000 0.134 0.000 0.923 264 F CB 2.045 41.120 39.000 0.123 0.000 1.230 264 F HN 0.452 nan 8.300 nan 0.000 0.450 265 N N 2.903 121.801 118.700 0.330 0.000 2.488 265 N HA 0.416 5.178 4.740 0.037 0.000 0.274 265 N C -0.931 174.711 175.510 0.221 0.000 1.111 265 N CA -0.110 53.131 53.050 0.319 0.000 0.974 265 N CB 0.874 39.590 38.487 0.382 0.000 1.089 265 N HN 0.317 nan 8.380 nan 0.000 0.465 266 I N 0.879 121.535 120.570 0.143 0.000 2.509 266 I HA 0.676 4.867 4.170 0.037 0.000 0.293 266 I C 0.802 177.073 176.117 0.257 0.000 1.020 266 I CA -0.531 60.802 61.300 0.054 0.000 1.088 266 I CB 1.114 38.916 38.000 -0.329 0.000 1.267 266 I HN 0.531 nan 8.210 nan 0.000 0.430 267 G N 2.746 111.734 108.800 0.313 0.000 2.495 267 G HA2 0.429 4.411 3.960 0.037 0.000 0.294 267 G HA3 0.429 4.411 3.960 0.037 0.000 0.294 267 G C 0.322 175.399 174.900 0.295 0.000 1.397 267 G CA -0.063 45.235 45.100 0.330 0.000 0.790 267 G HN 0.669 nan 8.290 nan 0.000 0.486 268 G N -0.846 108.102 108.800 0.248 0.000 2.598 268 G HA2 0.446 4.427 3.960 0.037 0.000 0.215 268 G HA3 0.446 4.427 3.960 0.037 0.000 0.215 268 G C 0.999 175.957 174.900 0.097 0.000 1.131 268 G CA 1.970 47.176 45.100 0.176 0.000 0.785 268 G HN 2.476 nan 8.290 nan 0.000 0.539 269 T N -3.198 111.417 114.554 0.100 0.000 0.541 269 T HA -0.286 4.086 4.350 0.037 0.000 0.774 269 T C 1.070 175.783 174.700 0.022 0.000 0.992 269 T CA 0.314 62.437 62.100 0.038 0.000 4.077 269 T CB -1.059 67.806 68.868 -0.005 0.000 2.303 269 T HN 0.679 nan 8.240 nan 0.000 0.398 270 I N 1.592 122.152 120.570 -0.017 0.000 2.145 270 I HA -0.170 4.022 4.170 0.037 0.000 0.244 270 I C 2.895 179.009 176.117 -0.006 0.000 1.075 270 I CA 2.606 63.893 61.300 -0.022 0.000 1.332 270 I CB -0.423 37.542 38.000 -0.057 0.000 1.033 270 I HN 1.066 nan 8.210 nan 0.000 0.410 271 V N 0.009 119.914 119.914 -0.015 0.000 2.688 271 V HA -0.203 3.939 4.120 0.037 0.000 0.256 271 V C 1.408 177.505 176.094 0.006 0.000 1.084 271 V CA 2.249 64.541 62.300 -0.012 0.000 1.103 271 V CB -1.027 30.781 31.823 -0.026 0.000 0.688 271 V HN 0.551 nan 8.190 nan 0.000 0.480 272 N N 1.370 120.086 118.700 0.027 0.000 2.273 272 N HA 0.172 4.934 4.740 0.037 0.000 0.231 272 N C 0.371 175.931 175.510 0.082 0.000 1.134 272 N CA 0.691 53.774 53.050 0.055 0.000 0.856 272 N CB 0.545 39.080 38.487 0.081 0.000 1.068 272 N HN 0.804 nan 8.380 nan 0.000 0.510 273 S N 0.255 115.996 115.700 0.069 0.000 2.584 273 S HA 0.616 5.107 4.470 0.037 0.000 0.273 273 S C 0.014 174.670 174.600 0.093 0.000 1.311 273 S CA -0.406 57.853 58.200 0.097 0.000 1.034 273 S CB 1.535 64.779 63.200 0.072 0.000 0.939 273 S HN 0.114 nan 8.310 nan 0.000 0.513 274 L N 1.754 123.064 121.223 0.145 0.000 2.466 274 L HA 0.547 4.909 4.340 0.037 0.000 0.258 274 L C -0.016 176.928 176.870 0.124 0.000 0.973 274 L CA -0.701 54.220 54.840 0.135 0.000 0.826 274 L CB 2.668 44.845 42.059 0.196 0.000 1.372 274 L HN 0.985 nan 8.230 nan 0.000 0.409 275 S N 0.641 116.348 115.700 0.012 0.000 2.722 275 S HA 0.497 4.989 4.470 0.037 0.000 0.292 275 S C 0.584 175.064 174.600 -0.200 0.000 1.135 275 S CA -0.728 57.405 58.200 -0.112 0.000 1.003 275 S CB 1.668 64.793 63.200 -0.126 0.000 1.067 275 S HN 0.473 nan 8.310 nan 0.000 0.546 276 L N 0.639 121.605 121.223 -0.429 0.000 2.093 276 L HA 0.104 4.466 4.340 0.037 0.000 0.208 276 L C 2.369 178.624 176.870 -1.025 0.000 1.085 276 L CA 1.333 55.724 54.840 -0.748 0.000 0.755 276 L CB -0.882 40.609 42.059 -0.947 0.000 0.904 276 L HN 0.748 nan 8.230 nan 0.000 0.435 277 L N -0.958 119.923 121.223 -0.569 0.000 2.046 277 L HA -0.244 4.118 4.340 0.037 0.000 0.208 277 L C 2.445 179.225 176.870 -0.151 0.000 1.077 277 L CA 1.381 56.045 54.840 -0.292 0.000 0.747 277 L CB -0.539 41.464 42.059 -0.093 0.000 0.896 277 L HN 0.347 nan 8.230 nan 0.000 0.432 278 E N -0.037 120.084 120.200 -0.133 0.000 2.110 278 E HA -0.259 4.113 4.350 0.037 0.000 0.193 278 E C 2.074 178.655 176.600 -0.031 0.000 0.988 278 E CA 1.044 57.416 56.400 -0.046 0.000 0.804 278 E CB -0.183 29.500 29.700 -0.029 0.000 0.745 278 E HN 0.270 nan 8.360 nan 0.000 0.458 279 L N 0.450 121.619 121.223 -0.090 0.000 2.083 279 L HA -0.137 4.225 4.340 0.037 0.000 0.209 279 L C 1.834 178.760 176.870 0.093 0.000 1.083 279 L CA 1.561 56.380 54.840 -0.035 0.000 0.752 279 L CB -0.321 41.719 42.059 -0.031 0.000 0.899 279 L HN -0.022 nan 8.230 nan 0.000 0.433 280 F N 0.586 120.540 119.950 0.005 0.000 2.134 280 F HA -0.166 4.381 4.527 0.033 0.000 0.299 280 F C 2.342 178.167 175.800 0.040 0.000 1.097 280 F CA 1.064 59.080 58.000 0.027 0.000 1.264 280 F CB -1.175 37.859 39.000 0.056 0.000 1.001 280 F HN 0.144 nan 8.300 nan 0.000 0.479 281 K N 0.073 120.605 120.400 0.219 0.000 2.009 281 K HA -0.203 4.139 4.320 0.037 0.000 0.210 281 K C 2.125 178.786 176.600 0.101 0.000 1.049 281 K CA 1.085 57.451 56.287 0.131 0.000 0.929 281 K CB -1.294 31.255 32.500 0.082 0.000 0.714 281 K HN 0.185 nan 8.250 nan 0.000 0.440 282 L N 1.564 122.836 121.223 0.080 0.000 2.030 282 L HA -0.245 4.117 4.340 0.037 0.000 0.222 282 L C 2.384 179.304 176.870 0.082 0.000 1.082 282 L CA 1.677 56.550 54.840 0.054 0.000 0.785 282 L CB -0.738 41.329 42.059 0.013 0.000 0.895 282 L HN 0.171 nan 8.230 nan 0.000 0.439 283 L N -1.170 120.110 121.223 0.095 0.000 2.056 283 L HA -0.176 4.186 4.340 0.037 0.000 0.207 283 L C 2.489 179.372 176.870 0.020 0.000 1.078 283 L CA 1.541 56.419 54.840 0.063 0.000 0.749 283 L CB -1.306 40.795 42.059 0.071 0.000 0.901 283 L HN 0.439 nan 8.230 nan 0.000 0.433 284 E N -0.038 120.194 120.200 0.053 0.000 2.085 284 E HA -0.238 4.134 4.350 0.037 0.000 0.194 284 E C 1.702 178.307 176.600 0.007 0.000 0.994 284 E CA 1.505 57.921 56.400 0.026 0.000 0.801 284 E CB 0.070 29.806 29.700 0.060 0.000 0.743 284 E HN 0.486 nan 8.360 nan 0.000 0.453 285 D N -0.080 120.343 120.400 0.039 0.000 2.084 285 D HA -0.153 4.509 4.640 0.037 0.000 0.199 285 D C 1.749 178.075 176.300 0.043 0.000 0.981 285 D CA 0.836 54.859 54.000 0.040 0.000 0.841 285 D CB -0.692 40.147 40.800 0.064 0.000 0.997 285 D HN 0.116 nan 8.370 nan 0.000 0.454 286 Y N 0.934 121.190 120.300 -0.072 0.000 2.283 286 Y HA -0.246 4.325 4.550 0.035 0.000 0.285 286 Y C 1.908 177.711 175.900 -0.161 0.000 1.176 286 Y CA 0.809 58.848 58.100 -0.102 0.000 1.229 286 Y CB -0.162 38.227 38.460 -0.119 0.000 0.975 286 Y HN 0.050 nan 8.280 nan 0.000 0.537 287 C N -0.095 119.070 119.300 -0.224 0.000 3.228 287 C HA 0.215 4.697 4.460 0.037 0.000 0.290 287 C C 0.785 175.665 174.990 -0.182 0.000 1.301 287 C CA 0.109 58.929 59.018 -0.330 0.000 1.703 287 C CB -1.531 25.987 27.740 -0.369 0.000 2.141 287 C HN 0.716 nan 8.230 nan 0.000 0.656 288 N N 1.246 119.881 118.700 -0.108 0.000 2.727 288 N HA -0.175 4.587 4.740 0.037 0.000 0.251 288 N C -0.691 174.786 175.510 -0.054 0.000 1.040 288 N CA 0.654 53.663 53.050 -0.067 0.000 0.712 288 N CB -0.979 37.464 38.487 -0.073 0.000 0.912 288 N HN 0.608 nan 8.380 nan 0.000 0.545 289 I N -0.337 120.208 120.570 -0.041 0.000 3.352 289 I HA 0.345 4.537 4.170 0.037 0.000 0.316 289 I C -1.140 174.973 176.117 -0.006 0.000 1.214 289 I CA -0.890 60.394 61.300 -0.027 0.000 0.934 289 I CB 1.859 39.838 38.000 -0.034 0.000 1.310 289 I HN -0.078 nan 8.210 nan 0.000 0.475 290 D N 3.195 123.594 120.400 -0.003 0.000 2.492 290 D HA 0.431 5.093 4.640 0.037 0.000 0.248 290 D C -0.651 175.654 176.300 0.008 0.000 1.101 290 D CA -0.261 53.740 54.000 0.001 0.000 0.840 290 D CB 1.665 42.455 40.800 -0.016 0.000 1.209 290 D HN 0.184 nan 8.370 nan 0.000 0.524 291 M N 2.308 121.920 119.600 0.021 0.000 2.094 291 M HA 0.295 4.797 4.480 0.037 0.000 0.348 291 M C -0.029 176.254 176.300 -0.029 0.000 1.267 291 M CA -0.217 55.109 55.300 0.043 0.000 1.125 291 M CB 0.384 32.936 32.600 -0.081 0.000 1.527 291 M HN 0.046 nan 8.290 nan 0.000 0.447 292 R N 3.796 124.224 120.500 -0.119 0.000 2.294 292 R HA 0.757 5.119 4.340 0.037 0.000 0.319 292 R C -0.856 175.041 176.300 -0.671 0.000 0.984 292 R CA -0.225 55.650 56.100 -0.376 0.000 0.861 292 R CB 1.174 31.320 30.300 -0.256 0.000 1.104 292 R HN 0.557 nan 8.270 nan 0.000 0.451 293 F N -1.777 117.782 119.950 -0.651 0.000 2.685 293 F HA 0.662 5.210 4.527 0.035 0.000 0.315 293 F C -0.613 175.019 175.800 -0.281 0.000 1.126 293 F CA -1.226 56.339 58.000 -0.725 0.000 0.950 293 F CB 1.293 39.689 39.000 -1.007 0.000 1.360 293 F HN 0.382 nan 8.300 nan 0.000 0.469 294 T N -0.808 113.785 114.554 0.065 0.000 2.918 294 T HA 0.664 5.036 4.350 0.037 0.000 0.286 294 T C -1.073 173.801 174.700 0.290 0.000 1.026 294 T CA -0.884 61.279 62.100 0.105 0.000 1.031 294 T CB 1.497 70.403 68.868 0.064 0.000 1.046 294 T HN 0.632 nan 8.240 nan 0.000 0.479 295 N N 0.793 119.627 118.700 0.223 0.000 2.417 295 N HA 0.698 5.460 4.740 0.037 0.000 0.300 295 N C -1.095 174.515 175.510 0.165 0.000 1.102 295 N CA -0.803 52.383 53.050 0.227 0.000 0.886 295 N CB 1.012 39.617 38.487 0.197 0.000 1.203 295 N HN 0.351 nan 8.380 nan 0.000 0.496 296 L N 1.259 122.584 121.223 0.169 0.000 2.299 296 L HA 0.703 5.065 4.340 0.037 0.000 0.268 296 L C -2.054 174.883 176.870 0.112 0.000 1.012 296 L CA -2.248 52.675 54.840 0.139 0.000 0.816 296 L CB 0.389 42.548 42.059 0.167 0.000 1.355 296 L HN 0.461 nan 8.230 nan 0.000 0.457 297 P HA 0.239 nan 4.420 nan 0.000 0.276 297 P C -0.793 176.548 177.300 0.068 0.000 1.252 297 P CA -0.483 62.660 63.100 0.072 0.000 0.802 297 P CB 0.479 32.214 31.700 0.058 0.000 1.035 298 V N 2.387 122.333 119.914 0.052 0.000 2.763 298 V HA -0.019 4.123 4.120 0.037 0.000 0.306 298 V C 1.405 177.519 176.094 0.032 0.000 1.059 298 V CA 0.186 62.508 62.300 0.036 0.000 1.138 298 V CB -0.518 31.315 31.823 0.018 0.000 0.940 298 V HN 0.476 nan 8.190 nan 0.000 0.489 299 R N 2.627 123.140 120.500 0.022 0.000 2.861 299 R HA 0.085 4.447 4.340 0.037 0.000 0.268 299 R C 0.258 176.571 176.300 0.022 0.000 1.027 299 R CA -0.432 55.680 56.100 0.020 0.000 1.163 299 R CB 0.270 30.568 30.300 -0.004 0.000 1.060 299 R HN 0.648 nan 8.270 nan 0.000 0.483 300 E N 0.976 121.195 120.200 0.032 0.000 2.417 300 E HA -0.074 4.298 4.350 0.037 0.000 0.261 300 E C 0.339 176.978 176.600 0.066 0.000 1.000 300 E CA 0.438 56.866 56.400 0.046 0.000 0.919 300 E CB 0.822 30.552 29.700 0.049 0.000 0.955 300 E HN 0.637 nan 8.360 nan 0.000 0.455 301 S N 1.369 117.121 115.700 0.087 0.000 3.119 301 S HA -0.261 4.231 4.470 0.037 0.000 0.298 301 S C 0.261 174.895 174.600 0.057 0.000 1.294 301 S CA 1.390 59.672 58.200 0.137 0.000 1.091 301 S CB -0.842 62.554 63.200 0.327 0.000 1.271 301 S HN 0.750 nan 8.310 nan 0.000 0.693 302 D N 1.674 122.087 120.400 0.021 0.000 2.648 302 D HA 0.073 4.735 4.640 0.037 0.000 0.229 302 D C 0.454 176.726 176.300 -0.048 0.000 1.119 302 D CA 1.066 55.056 54.000 -0.016 0.000 0.850 302 D CB 0.402 41.183 40.800 -0.032 0.000 1.169 302 D HN 0.420 nan 8.370 nan 0.000 0.489 303 Q N 2.717 122.493 119.800 -0.040 0.000 2.304 303 Q HA 0.192 4.553 4.340 0.037 0.000 0.260 303 Q C 1.180 177.127 176.000 -0.089 0.000 0.965 303 Q CA -0.276 55.500 55.803 -0.045 0.000 0.898 303 Q CB 1.282 30.053 28.738 0.054 0.000 1.196 303 Q HN 0.447 nan 8.270 nan 0.000 0.402 304 R N 0.880 121.239 120.500 -0.234 0.000 2.115 304 R HA 0.002 4.364 4.340 0.037 0.000 0.226 304 R C -0.079 176.199 176.300 -0.037 0.000 1.100 304 R CA 0.719 56.633 56.100 -0.310 0.000 0.980 304 R CB 0.482 30.255 30.300 -0.879 0.000 0.875 304 R HN 0.323 nan 8.270 nan 0.000 0.445 305 V N 0.390 120.354 119.914 0.083 0.000 2.623 305 V HA 0.308 4.450 4.120 0.037 0.000 0.304 305 V C -1.367 174.965 176.094 0.397 0.000 1.054 305 V CA -0.759 61.715 62.300 0.289 0.000 0.882 305 V CB 1.998 34.102 31.823 0.468 0.000 1.002 305 V HN 0.000 nan 8.190 nan 0.000 0.424 306 F N 4.849 124.944 119.950 0.241 0.000 2.716 306 F HA 0.751 5.300 4.527 0.038 0.000 0.354 306 F C -0.853 175.111 175.800 0.272 0.000 1.168 306 F CA -0.394 57.764 58.000 0.264 0.000 1.045 306 F CB 1.523 40.618 39.000 0.158 0.000 1.311 306 F HN 0.282 nan 8.300 nan 0.000 0.477 307 V N 4.777 124.469 119.914 -0.369 0.000 2.577 307 V HA 0.744 4.886 4.120 0.037 0.000 0.303 307 V C -0.275 175.563 176.094 -0.426 0.000 1.042 307 V CA -0.844 61.328 62.300 -0.214 0.000 0.872 307 V CB 1.702 33.439 31.823 -0.143 0.000 0.998 307 V HN 0.812 nan 8.190 nan 0.000 0.423 308 A N 2.709 125.477 122.820 -0.086 0.000 2.331 308 A HA 0.592 4.934 4.320 0.037 0.000 0.283 308 A C -0.249 177.328 177.584 -0.010 0.000 1.142 308 A CA -0.279 51.764 52.037 0.011 0.000 0.812 308 A CB 0.541 19.708 19.000 0.278 0.000 1.074 308 A HN 0.811 nan 8.150 nan 0.000 0.497 309 D N 2.697 123.079 120.400 -0.029 0.000 2.411 309 D HA 0.224 4.886 4.640 0.037 0.000 0.225 309 D C 0.815 177.154 176.300 0.065 0.000 1.156 309 D CA -0.414 53.569 54.000 -0.029 0.000 0.874 309 D CB 0.308 41.057 40.800 -0.085 0.000 1.034 309 D HN 0.461 nan 8.370 nan 0.000 0.502 310 I N 0.864 121.487 120.570 0.089 0.000 3.749 310 I HA 0.131 4.323 4.170 0.037 0.000 0.314 310 I C 1.766 177.964 176.117 0.136 0.000 1.267 310 I CA -0.407 60.984 61.300 0.152 0.000 1.169 310 I CB 0.089 38.215 38.000 0.210 0.000 1.009 310 I HN 0.135 nan 8.210 nan 0.000 0.444 311 K N 2.324 122.779 120.400 0.091 0.000 2.074 311 K HA -0.259 4.083 4.320 0.037 0.000 0.209 311 K C 2.104 178.780 176.600 0.127 0.000 1.048 311 K CA 1.843 58.178 56.287 0.081 0.000 0.926 311 K CB -0.052 32.478 32.500 0.050 0.000 0.713 311 K HN 0.472 nan 8.250 nan 0.000 0.444 312 K N 0.495 121.000 120.400 0.175 0.000 2.032 312 K HA -0.183 4.159 4.320 0.037 0.000 0.209 312 K C 2.175 178.974 176.600 0.331 0.000 1.048 312 K CA 1.528 57.968 56.287 0.255 0.000 0.927 312 K CB -0.202 32.471 32.500 0.288 0.000 0.712 312 K HN 0.107 nan 8.250 nan 0.000 0.441 313 I N 1.134 121.889 120.570 0.309 0.000 2.315 313 I HA -0.200 3.992 4.170 0.037 0.000 0.248 313 I C 1.746 177.904 176.117 0.070 0.000 1.117 313 I CA 1.671 62.987 61.300 0.028 0.000 1.404 313 I CB -0.322 37.601 38.000 -0.128 0.000 1.071 313 I HN 0.162 nan 8.210 nan 0.000 0.419 314 T N 1.014 115.651 114.554 0.138 0.000 2.821 314 T HA -0.101 4.270 4.350 0.037 0.000 0.267 314 T C 1.701 176.450 174.700 0.080 0.000 1.046 314 T CA 1.491 63.657 62.100 0.110 0.000 1.139 314 T CB -0.363 68.544 68.868 0.066 0.000 0.871 314 T HN 0.324 nan 8.240 nan 0.000 0.454 315 N N 1.329 120.084 118.700 0.090 0.000 2.244 315 N HA 0.077 4.839 4.740 0.037 0.000 0.183 315 N C 1.931 177.492 175.510 0.085 0.000 1.016 315 N CA 1.065 54.163 53.050 0.081 0.000 0.866 315 N CB -0.396 38.144 38.487 0.087 0.000 0.980 315 N HN 0.441 nan 8.380 nan 0.000 0.430 316 A N 0.587 123.467 122.820 0.099 0.000 1.903 316 A HA 0.102 4.444 4.320 0.037 0.000 0.213 316 A C 1.722 179.331 177.584 0.042 0.000 1.185 316 A CA 0.933 53.021 52.037 0.085 0.000 0.628 316 A CB -0.167 18.903 19.000 0.117 0.000 0.830 316 A HN 0.393 nan 8.150 nan 0.000 0.446 317 I N -6.317 114.268 120.570 0.026 0.000 4.219 317 I HA 0.361 4.553 4.170 0.037 0.000 0.329 317 I C 0.121 176.287 176.117 0.081 0.000 1.427 317 I CA 0.453 61.776 61.300 0.040 0.000 1.151 317 I CB 0.628 38.630 38.000 0.004 0.000 1.369 317 I HN 0.065 nan 8.210 nan 0.000 0.521 318 D N 1.400 121.849 120.400 0.082 0.000 2.837 318 D HA -0.270 4.392 4.640 0.037 0.000 0.230 318 D C -0.297 176.063 176.300 0.100 0.000 1.152 318 D CA 1.129 55.172 54.000 0.072 0.000 0.736 318 D CB -0.993 39.833 40.800 0.043 0.000 1.084 318 D HN 0.756 nan 8.370 nan 0.000 0.429 319 W N 1.017 122.279 121.300 -0.063 0.000 2.313 319 W HA 0.566 5.248 4.660 0.036 0.000 0.328 319 W C -0.411 176.068 176.519 -0.066 0.000 1.197 319 W CA 0.427 57.729 57.345 -0.070 0.000 1.235 319 W CB 0.832 30.226 29.460 -0.110 0.000 1.158 319 W HN 0.134 nan 8.180 nan 0.000 0.578 320 S N 4.928 119.964 115.700 -1.107 0.000 2.535 320 S HA 0.500 4.992 4.470 0.037 0.000 0.272 320 S C -2.981 170.848 174.600 -1.284 0.000 1.149 320 S CA -1.600 55.914 58.200 -1.143 0.000 0.888 320 S CB 1.768 64.675 63.200 -0.488 0.000 1.110 320 S HN 0.356 nan 8.310 nan 0.000 0.463 321 P HA 0.364 nan 4.420 nan 0.000 0.271 321 P C -0.456 176.648 177.300 -0.326 0.000 1.216 321 P CA -0.308 62.450 63.100 -0.570 0.000 0.771 321 P CB 0.595 32.125 31.700 -0.283 0.000 0.864 322 K N 0.690 120.959 120.400 -0.218 0.000 2.402 322 K HA 0.177 4.519 4.320 0.037 0.000 0.203 322 K C -0.073 176.466 176.600 -0.102 0.000 1.077 322 K CA 0.065 56.261 56.287 -0.151 0.000 1.051 322 K CB 0.711 33.127 32.500 -0.139 0.000 0.907 322 K HN 0.209 nan 8.250 nan 0.000 0.554 323 V N 2.731 122.597 119.914 -0.081 0.000 2.383 323 V HA 0.134 4.276 4.120 0.037 0.000 0.275 323 V C 0.249 176.327 176.094 -0.026 0.000 1.036 323 V CA -0.905 61.347 62.300 -0.080 0.000 0.889 323 V CB 1.173 32.914 31.823 -0.137 0.000 0.985 323 V HN 0.236 nan 8.190 nan 0.000 0.459 324 S N 4.362 120.041 115.700 -0.035 0.000 2.580 324 S HA 0.468 4.960 4.470 0.037 0.000 0.274 324 S C 1.368 175.989 174.600 0.035 0.000 1.329 324 S CA 0.052 58.248 58.200 -0.007 0.000 1.036 324 S CB 1.610 64.793 63.200 -0.028 0.000 0.919 324 S HN 1.054 nan 8.310 nan 0.000 0.515 325 A N 2.876 125.725 122.820 0.048 0.000 1.908 325 A HA -0.155 4.187 4.320 0.037 0.000 0.218 325 A C 2.156 179.732 177.584 -0.014 0.000 1.181 325 A CA 2.018 54.082 52.037 0.044 0.000 0.627 325 A CB -1.013 17.989 19.000 0.003 0.000 0.818 325 A HN 1.005 nan 8.150 nan 0.000 0.445 326 K N -0.491 119.887 120.400 -0.037 0.000 2.057 326 K HA -0.201 4.141 4.320 0.037 0.000 0.207 326 K C 1.500 178.037 176.600 -0.105 0.000 1.049 326 K CA 1.836 58.076 56.287 -0.077 0.000 0.931 326 K CB -0.228 32.233 32.500 -0.065 0.000 0.714 326 K HN 0.477 nan 8.250 nan 0.000 0.440 327 D N -0.478 119.878 120.400 -0.073 0.000 2.097 327 D HA -0.100 4.562 4.640 0.037 0.000 0.197 327 D C 1.888 178.145 176.300 -0.073 0.000 0.984 327 D CA 1.529 55.473 54.000 -0.092 0.000 0.826 327 D CB -0.186 40.562 40.800 -0.087 0.000 0.973 327 D HN 0.506 nan 8.370 nan 0.000 0.460 328 G N 0.927 109.733 108.800 0.010 0.000 2.408 328 G HA2 -0.167 3.815 3.960 0.037 0.000 0.217 328 G HA3 -0.167 3.815 3.960 0.037 0.000 0.217 328 G C 1.902 176.994 174.900 0.321 0.000 1.150 328 G CA 0.355 45.555 45.100 0.167 0.000 0.776 328 G HN 0.176 nan 8.290 nan 0.000 0.542 329 V N 0.737 120.720 119.914 0.115 0.000 2.343 329 V HA -0.248 3.893 4.120 0.037 0.000 0.247 329 V C 2.956 179.040 176.094 -0.016 0.000 1.051 329 V CA 2.178 64.459 62.300 -0.031 0.000 1.036 329 V CB -0.524 31.191 31.823 -0.181 0.000 0.654 329 V HN 0.458 nan 8.190 nan 0.000 0.451 330 Q N -0.288 119.397 119.800 -0.193 0.000 2.050 330 Q HA -0.254 4.108 4.340 0.037 0.000 0.202 330 Q C 2.389 178.393 176.000 0.006 0.000 0.980 330 Q CA 1.485 57.022 55.803 -0.444 0.000 0.840 330 Q CB -0.291 27.851 28.738 -0.993 0.000 0.898 330 Q HN 0.525 nan 8.270 nan 0.000 0.424 331 K N 0.333 120.756 120.400 0.038 0.000 2.097 331 K HA -0.153 4.189 4.320 0.037 0.000 0.206 331 K C 2.076 178.807 176.600 0.218 0.000 1.049 331 K CA 1.052 57.420 56.287 0.135 0.000 0.933 331 K CB -0.011 32.532 32.500 0.073 0.000 0.717 331 K HN 0.085 nan 8.250 nan 0.000 0.442 332 M N 0.008 119.749 119.600 0.235 0.000 2.117 332 M HA -0.192 4.310 4.480 0.037 0.000 0.262 332 M C 1.802 178.236 176.300 0.222 0.000 1.065 332 M CA 1.517 56.963 55.300 0.243 0.000 1.114 332 M CB -0.639 32.106 32.600 0.241 0.000 1.361 332 M HN 0.186 nan 8.290 nan 0.000 0.408 333 Y N 1.067 121.456 120.300 0.149 0.000 2.097 333 Y HA -0.289 4.283 4.550 0.037 0.000 0.282 333 Y C 1.797 177.795 175.900 0.163 0.000 1.152 333 Y CA 2.454 60.647 58.100 0.156 0.000 1.136 333 Y CB -0.687 37.923 38.460 0.250 0.000 0.975 333 Y HN 0.346 nan 8.280 nan 0.000 0.498 334 D N -0.618 119.885 120.400 0.171 0.000 2.092 334 D HA -0.265 4.397 4.640 0.037 0.000 0.193 334 D C 1.850 178.138 176.300 -0.020 0.000 0.994 334 D CA 1.723 55.776 54.000 0.089 0.000 0.828 334 D CB -1.183 39.756 40.800 0.231 0.000 0.963 334 D HN 0.608 nan 8.370 nan 0.000 0.450 335 W N 1.795 123.035 121.300 -0.100 0.000 2.335 335 W HA -0.218 4.461 4.660 0.031 0.000 0.311 335 W C 2.367 178.758 176.519 -0.214 0.000 1.213 335 W CA 2.331 59.596 57.345 -0.134 0.000 1.274 335 W CB -0.619 28.768 29.460 -0.121 0.000 1.148 335 W HN -0.133 nan 8.180 nan 0.000 0.498 336 T N -0.389 114.045 114.554 -0.199 0.000 2.720 336 T HA -0.295 4.077 4.350 0.037 0.000 0.268 336 T C 2.021 176.413 174.700 -0.514 0.000 1.037 336 T CA 2.309 64.154 62.100 -0.425 0.000 1.144 336 T CB -0.959 67.745 68.868 -0.274 0.000 0.864 336 T HN 0.329 nan 8.240 nan 0.000 0.444 337 S N 0.791 116.156 115.700 -0.558 0.000 2.419 337 S HA -0.054 4.438 4.470 0.037 0.000 0.233 337 S C 2.045 176.449 174.600 -0.326 0.000 1.016 337 S CA 1.325 59.256 58.200 -0.448 0.000 0.974 337 S CB -0.444 62.456 63.200 -0.501 0.000 0.786 337 S HN 0.280 nan 8.310 nan 0.000 0.492 338 S N 0.559 116.036 115.700 -0.372 0.000 2.660 338 S HA 0.405 4.897 4.470 0.037 0.000 0.223 338 S C 0.329 174.697 174.600 -0.387 0.000 0.963 338 S CA -0.114 57.894 58.200 -0.321 0.000 0.932 338 S CB -0.431 62.606 63.200 -0.271 0.000 0.775 338 S HN 0.499 nan 8.310 nan 0.000 0.531 339 I N 0.000 120.301 120.570 -0.449 0.000 2.984 339 I HA 0.000 4.192 4.170 0.037 0.000 0.288 339 I CA 0.000 61.069 61.300 -0.385 0.000 1.566 339 I CB 0.000 37.659 38.000 -0.568 0.000 1.214 339 I HN 0.000 nan 8.210 nan 0.000 0.494