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 2ote_1_B DATA FIRST_RESID 6 DATA SEQUENCE GVIKPDMKIK LKMEGNVNGH AFVIEGEGEG KPYDGTNTIN LEVKEGAPLP DATA SEQUENCE FSYDILTNAF XXXNRAFTKY PDDIPNYFKQ SFPEGYSWER TMTFEDKGIV DATA SEQUENCE KVKSDISMEE DSFIYEIHLK GENFPPNGPV MQKKTLKWEP STEILYVRDG DATA SEQUENCE VLVGDIKHKL LLEGGGHHRV DFKTIYRAKK AVKLPDYHFV DHRIEILNHD DATA SEQUENCE KDYNKVTVYE SAVARY 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 6 G HA2 0.000 nan 3.960 nan 0.000 0.244 6 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 6 G C 0.000 174.924 174.900 0.040 0.000 0.946 6 G CA 0.000 45.119 45.100 0.032 0.000 0.502 7 V N 0.146 120.092 119.914 0.053 0.000 2.453 7 V HA 0.124 4.244 4.120 0.000 0.000 0.247 7 V C 1.317 177.408 176.094 -0.005 0.000 1.048 7 V CA 1.113 63.433 62.300 0.034 0.000 1.049 7 V CB -0.511 31.349 31.823 0.063 0.000 0.672 7 V HN 0.452 nan 8.190 nan 0.000 0.457 8 I N 1.620 122.206 120.570 0.026 0.000 2.325 8 I HA 0.234 4.404 4.170 0.000 0.000 0.291 8 I C 0.119 176.292 176.117 0.094 0.000 1.019 8 I CA -0.388 60.886 61.300 -0.042 0.000 1.302 8 I CB 0.740 38.698 38.000 -0.070 0.000 1.401 8 I HN 0.062 nan 8.210 nan 0.000 0.485 9 K N 7.689 128.094 120.400 0.009 0.000 2.098 9 K HA 0.314 4.634 4.320 0.000 0.000 0.257 9 K C -1.701 175.015 176.600 0.194 0.000 0.999 9 K CA -2.138 54.201 56.287 0.086 0.000 0.924 9 K CB 0.420 32.926 32.500 0.009 0.000 1.028 9 K HN 0.165 nan 8.250 nan 0.000 0.466 10 P HA -0.130 nan 4.420 nan 0.000 0.219 10 P C -0.185 177.237 177.300 0.204 0.000 1.146 10 P CA 1.360 64.633 63.100 0.288 0.000 0.808 10 P CB 0.346 32.144 31.700 0.164 0.000 0.779 11 D N -0.407 120.074 120.400 0.134 0.000 2.549 11 D HA 0.265 4.905 4.640 0.000 0.000 0.251 11 D C -0.810 175.545 176.300 0.092 0.000 1.153 11 D CA -0.292 53.785 54.000 0.129 0.000 0.861 11 D CB 0.808 41.666 40.800 0.096 0.000 1.207 11 D HN -0.213 nan 8.370 nan 0.000 0.543 12 M N 2.553 122.244 119.600 0.152 0.000 2.393 12 M HA 0.332 4.812 4.480 0.000 0.000 0.316 12 M C 0.105 176.506 176.300 0.169 0.000 1.087 12 M CA -0.648 54.693 55.300 0.068 0.000 0.937 12 M CB 2.216 34.777 32.600 -0.064 0.000 1.668 12 M HN 0.104 nan 8.290 nan 0.000 0.438 13 K N 1.772 122.209 120.400 0.062 0.000 2.120 13 K HA 0.699 5.019 4.320 0.000 0.000 0.245 13 K C -0.692 175.989 176.600 0.136 0.000 1.024 13 K CA -0.280 56.056 56.287 0.080 0.000 0.906 13 K CB 1.000 33.511 32.500 0.017 0.000 1.051 13 K HN 0.519 nan 8.250 nan 0.000 0.491 14 I N 0.667 121.285 120.570 0.080 0.000 2.533 14 I HA 0.215 4.385 4.170 0.000 0.000 0.290 14 I C -1.035 175.018 176.117 -0.106 0.000 1.056 14 I CA -0.763 60.531 61.300 -0.009 0.000 1.057 14 I CB 2.166 40.155 38.000 -0.019 0.000 1.240 14 I HN 0.212 nan 8.210 nan 0.000 0.423 15 K N 6.091 126.381 120.400 -0.182 0.000 2.378 15 K HA 0.896 5.216 4.320 0.000 0.000 0.252 15 K C -0.977 175.502 176.600 -0.201 0.000 0.931 15 K CA -0.725 55.481 56.287 -0.134 0.000 0.794 15 K CB 2.458 34.921 32.500 -0.061 0.000 1.181 15 K HN 0.572 nan 8.250 nan 0.000 0.425 16 L N -1.392 119.770 121.223 -0.102 0.000 2.479 16 L HA 0.766 5.106 4.340 0.000 0.000 0.255 16 L C -0.833 176.071 176.870 0.057 0.000 1.026 16 L CA -0.831 54.007 54.840 -0.004 0.000 0.842 16 L CB 2.137 44.265 42.059 0.115 0.000 1.444 16 L HN 0.603 nan 8.230 nan 0.000 0.409 17 K N 1.687 122.141 120.400 0.090 0.000 2.468 17 K HA 0.732 5.052 4.320 0.000 0.000 0.252 17 K C -1.772 174.874 176.600 0.078 0.000 0.932 17 K CA -0.713 55.619 56.287 0.075 0.000 0.794 17 K CB 2.117 34.630 32.500 0.023 0.000 1.241 17 K HN 0.948 nan 8.250 nan 0.000 0.428 18 M N 3.833 123.512 119.600 0.132 0.000 2.253 18 M HA 0.338 4.818 4.480 0.000 0.000 0.314 18 M C -1.270 175.009 176.300 -0.034 0.000 1.019 18 M CA -0.372 54.972 55.300 0.074 0.000 0.932 18 M CB 1.577 34.360 32.600 0.305 0.000 1.606 18 M HN 0.553 nan 8.290 nan 0.000 0.430 19 E N 3.502 123.579 120.200 -0.205 0.000 2.134 19 E HA 0.555 4.905 4.350 0.000 0.000 0.278 19 E C -0.457 175.944 176.600 -0.331 0.000 0.959 19 E CA -0.327 55.942 56.400 -0.219 0.000 0.783 19 E CB 2.004 31.628 29.700 -0.127 0.000 1.095 19 E HN 0.915 nan 8.360 nan 0.000 0.399 20 G N 2.279 110.636 108.800 -0.738 0.000 2.569 20 G HA2 0.409 4.369 3.960 0.000 0.000 0.300 20 G HA3 0.409 4.369 3.960 0.000 0.000 0.300 20 G C -0.763 173.577 174.900 -0.933 0.000 1.269 20 G CA -0.478 44.009 45.100 -1.021 0.000 0.959 20 G HN 0.382 nan 8.290 nan 0.000 0.478 21 N N -0.227 118.249 118.700 -0.373 0.000 2.503 21 N HA 0.380 5.120 4.740 0.000 0.000 0.287 21 N C -1.888 173.660 175.510 0.063 0.000 1.096 21 N CA -0.233 52.780 53.050 -0.061 0.000 0.936 21 N CB 2.371 40.819 38.487 -0.065 0.000 1.570 21 N HN 0.258 nan 8.380 nan 0.000 0.504 22 V N 4.088 124.086 119.914 0.141 0.000 2.483 22 V HA 0.439 4.559 4.120 0.000 0.000 0.297 22 V C 0.687 176.798 176.094 0.028 0.000 1.027 22 V CA -0.728 61.530 62.300 -0.070 0.000 0.855 22 V CB 1.222 32.620 31.823 -0.708 0.000 0.995 22 V HN 0.869 nan 8.190 nan 0.000 0.424 23 N N 3.848 122.588 118.700 0.067 0.000 2.721 23 N HA -0.259 4.481 4.740 0.000 0.000 0.249 23 N C 1.154 176.729 175.510 0.108 0.000 1.072 23 N CA 0.730 53.834 53.050 0.090 0.000 0.710 23 N CB -0.543 38.008 38.487 0.107 0.000 0.993 23 N HN 1.408 nan 8.380 nan 0.000 0.547 24 G N -0.439 108.420 108.800 0.098 0.000 2.199 24 G HA2 -0.338 3.622 3.960 0.000 0.000 0.254 24 G HA3 -0.338 3.622 3.960 0.000 0.000 0.254 24 G C -0.119 174.864 174.900 0.137 0.000 0.982 24 G CA 0.676 45.832 45.100 0.092 0.000 0.632 24 G HN 0.777 nan 8.290 nan 0.000 0.529 25 H N 1.267 120.415 119.070 0.131 0.000 2.705 25 H HA 0.689 5.245 4.556 0.000 0.000 0.291 25 H C 0.616 176.118 175.328 0.290 0.000 1.085 25 H CA 0.399 56.574 56.048 0.211 0.000 1.357 25 H CB 0.557 30.484 29.762 0.275 0.000 1.419 25 H HN 0.577 nan 8.280 nan 0.000 0.462 26 A N 5.109 127.878 122.820 -0.085 0.000 2.340 26 A HA 0.526 4.846 4.320 0.000 0.000 0.268 26 A C -0.914 176.757 177.584 0.145 0.000 1.100 26 A CA -0.173 51.852 52.037 -0.020 0.000 0.803 26 A CB -0.140 18.810 19.000 -0.084 0.000 1.043 26 A HN 0.749 nan 8.150 nan 0.000 0.488 27 F N -0.927 119.079 119.950 0.094 0.000 2.741 27 F HA 0.719 5.246 4.527 0.000 0.000 0.313 27 F C -1.300 174.573 175.800 0.123 0.000 1.153 27 F CA -1.252 56.831 58.000 0.140 0.000 0.931 27 F CB 1.155 40.322 39.000 0.279 0.000 1.335 27 F HN 0.375 nan 8.300 nan 0.000 0.460 28 V N 2.307 122.414 119.914 0.322 0.000 2.760 28 V HA 0.579 4.699 4.120 0.000 0.000 0.309 28 V C -0.727 175.553 176.094 0.311 0.000 1.077 28 V CA -0.660 61.764 62.300 0.206 0.000 0.910 28 V CB 1.961 33.844 31.823 0.101 0.000 1.008 28 V HN 0.745 nan 8.190 nan 0.000 0.424 29 I N 3.280 124.039 120.570 0.314 0.000 2.498 29 I HA 0.517 4.687 4.170 0.000 0.000 0.290 29 I C -0.254 175.965 176.117 0.169 0.000 1.032 29 I CA -0.398 61.070 61.300 0.280 0.000 1.073 29 I CB 2.316 40.565 38.000 0.413 0.000 1.251 29 I HN 0.612 nan 8.210 nan 0.000 0.426 30 E N 3.207 123.460 120.200 0.090 0.000 2.207 30 E HA 0.741 5.091 4.350 0.000 0.000 0.270 30 E C -0.471 176.115 176.600 -0.024 0.000 0.927 30 E CA -0.766 55.658 56.400 0.040 0.000 0.799 30 E CB 2.542 32.262 29.700 0.034 0.000 1.172 30 E HN 0.748 nan 8.360 nan 0.000 0.404 31 G N 1.360 110.133 108.800 -0.045 0.000 2.659 31 G HA2 0.512 4.472 3.960 0.000 0.000 0.296 31 G HA3 0.512 4.472 3.960 0.000 0.000 0.296 31 G C -1.205 173.656 174.900 -0.064 0.000 1.369 31 G CA -0.463 44.582 45.100 -0.092 0.000 0.937 31 G HN 0.403 nan 8.290 nan 0.000 0.485 32 E N -0.460 119.707 120.200 -0.056 0.000 2.292 32 E HA 0.641 4.991 4.350 0.000 0.000 0.272 32 E C -0.143 176.438 176.600 -0.033 0.000 0.881 32 E CA -0.804 55.569 56.400 -0.044 0.000 0.754 32 E CB 2.635 32.319 29.700 -0.028 0.000 1.201 32 E HN 0.807 nan 8.360 nan 0.000 0.425 33 G N 1.538 110.323 108.800 -0.026 0.000 2.753 33 G HA2 0.540 4.500 3.960 0.000 0.000 0.303 33 G HA3 0.540 4.500 3.960 0.000 0.000 0.303 33 G C -1.391 173.514 174.900 0.008 0.000 1.242 33 G CA -0.382 44.711 45.100 -0.012 0.000 0.810 33 G HN 0.444 nan 8.290 nan 0.000 0.515 34 E N -1.872 118.326 120.200 -0.004 0.000 2.388 34 E HA 0.538 4.888 4.350 0.000 0.000 0.281 34 E C -0.856 175.720 176.600 -0.041 0.000 1.046 34 E CA -0.391 56.031 56.400 0.037 0.000 0.825 34 E CB 1.804 31.533 29.700 0.048 0.000 1.243 34 E HN 1.252 nan 8.360 nan 0.000 0.438 35 G N 0.441 109.281 108.800 0.067 0.000 2.600 35 G HA2 0.452 4.412 3.960 0.000 0.000 0.293 35 G HA3 0.452 4.412 3.960 0.000 0.000 0.293 35 G C -1.703 173.417 174.900 0.367 0.000 1.408 35 G CA -0.622 44.475 45.100 -0.006 0.000 0.782 35 G HN 0.218 nan 8.290 nan 0.000 0.482 36 K N 1.231 121.846 120.400 0.358 0.000 2.478 36 K HA 0.456 4.776 4.320 0.000 0.000 0.236 36 K C -2.018 174.784 176.600 0.337 0.000 1.021 36 K CA -1.294 55.179 56.287 0.310 0.000 1.010 36 K CB 1.657 34.286 32.500 0.215 0.000 1.331 36 K HN 0.380 nan 8.250 nan 0.000 0.470 37 P HA -0.099 nan 4.420 nan 0.000 0.218 37 P C 0.590 177.759 177.300 -0.217 0.000 1.149 37 P CA 1.097 64.114 63.100 -0.139 0.000 0.817 37 P CB 0.029 31.400 31.700 -0.548 0.000 0.785 38 Y N -0.986 119.387 120.300 0.122 0.000 2.517 38 Y HA -0.006 4.544 4.550 0.000 0.000 0.281 38 Y C 1.684 177.649 175.900 0.108 0.000 1.125 38 Y CA 0.768 58.929 58.100 0.102 0.000 1.283 38 Y CB -0.653 37.852 38.460 0.074 0.000 1.042 38 Y HN -0.044 nan 8.280 nan 0.000 0.547 39 D N -1.162 119.376 120.400 0.230 0.000 2.346 39 D HA 0.130 4.770 4.640 0.000 0.000 0.206 39 D C 1.738 178.123 176.300 0.140 0.000 1.001 39 D CA 1.080 55.185 54.000 0.174 0.000 0.871 39 D CB 0.094 40.992 40.800 0.164 0.000 0.943 39 D HN 0.284 nan 8.370 nan 0.000 0.518 40 G N 1.336 110.225 108.800 0.148 0.000 2.149 40 G HA2 -0.217 3.743 3.960 0.000 0.000 0.235 40 G HA3 -0.217 3.743 3.960 0.000 0.000 0.235 40 G C 0.380 175.321 174.900 0.068 0.000 1.018 40 G CA 0.645 45.814 45.100 0.114 0.000 0.728 40 G HN 0.480 nan 8.290 nan 0.000 0.508 41 T N -1.988 112.613 114.554 0.080 0.000 2.906 41 T HA 0.771 5.121 4.350 0.000 0.000 0.295 41 T C -0.686 173.888 174.700 -0.209 0.000 1.061 41 T CA -0.137 61.911 62.100 -0.086 0.000 1.000 41 T CB 2.819 71.713 68.868 0.044 0.000 1.103 41 T HN 1.266 nan 8.240 nan 0.000 0.486 42 N N -0.038 118.406 118.700 -0.427 0.000 2.745 42 N HA 0.368 5.108 4.740 0.000 0.000 0.256 42 N C -1.890 173.454 175.510 -0.276 0.000 1.268 42 N CA -0.707 52.037 53.050 -0.510 0.000 0.887 42 N CB 1.948 39.739 38.487 -1.159 0.000 1.575 42 N HN 0.680 nan 8.380 nan 0.000 0.496 43 T N 1.181 115.664 114.554 -0.119 0.000 2.886 43 T HA 0.662 5.012 4.350 0.000 0.000 0.292 43 T C -0.532 174.170 174.700 0.004 0.000 1.012 43 T CA -0.363 61.763 62.100 0.043 0.000 0.982 43 T CB 0.928 69.876 68.868 0.133 0.000 1.018 43 T HN 0.481 nan 8.240 nan 0.000 0.451 44 I N 2.934 123.527 120.570 0.039 0.000 2.569 44 I HA 0.384 4.554 4.170 0.000 0.000 0.290 44 I C -0.555 175.563 176.117 0.002 0.000 1.088 44 I CA -0.841 60.467 61.300 0.012 0.000 1.047 44 I CB 1.989 40.005 38.000 0.027 0.000 1.237 44 I HN 0.400 nan 8.210 nan 0.000 0.421 45 N N 6.576 125.263 118.700 -0.022 0.000 2.438 45 N HA 0.676 5.416 4.740 0.000 0.000 0.282 45 N C -1.123 174.346 175.510 -0.069 0.000 1.037 45 N CA -0.325 52.705 53.050 -0.034 0.000 0.942 45 N CB 1.810 40.282 38.487 -0.025 0.000 1.136 45 N HN 0.429 nan 8.380 nan 0.000 0.481 46 L N 0.849 122.026 121.223 -0.076 0.000 2.386 46 L HA 0.475 4.815 4.340 0.000 0.000 0.271 46 L C 0.080 176.936 176.870 -0.024 0.000 0.993 46 L CA -0.579 54.199 54.840 -0.102 0.000 0.819 46 L CB 2.388 44.337 42.059 -0.184 0.000 1.294 46 L HN 0.410 nan 8.230 nan 0.000 0.414 47 E N 1.843 122.045 120.200 0.004 0.000 2.234 47 E HA 0.455 4.805 4.350 0.000 0.000 0.266 47 E C -1.417 175.244 176.600 0.101 0.000 0.877 47 E CA -0.799 55.627 56.400 0.043 0.000 0.758 47 E CB 2.414 32.129 29.700 0.026 0.000 1.170 47 E HN 0.318 nan 8.360 nan 0.000 0.415 48 V N 5.979 125.972 119.914 0.131 0.000 2.439 48 V HA 0.037 4.157 4.120 0.000 0.000 0.271 48 V C 0.976 177.148 176.094 0.130 0.000 1.040 48 V CA 0.098 62.499 62.300 0.170 0.000 1.002 48 V CB 0.869 32.792 31.823 0.166 0.000 1.000 48 V HN 0.674 nan 8.190 nan 0.000 0.477 49 K N 3.074 123.559 120.400 0.140 0.000 2.308 49 K HA 0.274 4.594 4.320 0.000 0.000 0.197 49 K C 0.412 177.077 176.600 0.107 0.000 1.049 49 K CA 0.520 56.868 56.287 0.103 0.000 0.991 49 K CB 0.647 33.199 32.500 0.087 0.000 0.836 49 K HN 0.703 nan 8.250 nan 0.000 0.500 50 E N -0.964 119.325 120.200 0.148 0.000 2.331 50 E HA 0.416 4.766 4.350 0.000 0.000 0.275 50 E C -0.332 176.395 176.600 0.211 0.000 0.895 50 E CA -0.296 56.188 56.400 0.140 0.000 0.753 50 E CB 2.137 31.901 29.700 0.107 0.000 1.216 50 E HN 0.164 nan 8.360 nan 0.000 0.434 51 G N 1.041 109.950 108.800 0.181 0.000 2.157 51 G HA2 -0.227 3.733 3.960 0.000 0.000 0.239 51 G HA3 -0.227 3.733 3.960 0.000 0.000 0.239 51 G C 0.217 175.326 174.900 0.349 0.000 0.982 51 G CA -0.050 45.214 45.100 0.273 0.000 0.650 51 G HN 0.712 nan 8.290 nan 0.000 0.527 52 A N 0.749 123.689 122.820 0.200 0.000 2.340 52 A HA 0.758 5.078 4.320 0.000 0.000 0.268 52 A C -0.989 176.662 177.584 0.112 0.000 1.100 52 A CA -0.585 51.530 52.037 0.131 0.000 0.803 52 A CB 0.338 19.392 19.000 0.090 0.000 1.043 52 A HN 0.397 nan 8.150 nan 0.000 0.488 53 P HA 0.370 nan 4.420 nan 0.000 0.285 53 P C -0.798 176.426 177.300 -0.126 0.000 1.259 53 P CA -0.345 62.746 63.100 -0.014 0.000 0.794 53 P CB 0.654 32.338 31.700 -0.025 0.000 0.940 54 L N 5.036 126.108 121.223 -0.251 0.000 2.499 54 L HA 0.089 4.429 4.340 0.000 0.000 0.273 54 L C -1.147 175.347 176.870 -0.627 0.000 1.195 54 L CA -1.165 53.306 54.840 -0.614 0.000 0.882 54 L CB -0.037 41.427 42.059 -0.992 0.000 1.133 54 L HN 0.323 nan 8.230 nan 0.000 0.483 55 P HA 0.116 nan 4.420 nan 0.000 0.254 55 P C -0.805 176.368 177.300 -0.212 0.000 1.494 55 P CA 0.139 63.045 63.100 -0.323 0.000 0.961 55 P CB -0.213 31.355 31.700 -0.221 0.000 1.493 56 F N -3.638 116.133 119.950 -0.299 0.000 2.643 56 F HA 0.614 5.141 4.527 -0.000 0.000 0.314 56 F C 0.014 175.609 175.800 -0.342 0.000 1.096 56 F CA -1.951 55.855 58.000 -0.324 0.000 0.953 56 F CB 0.433 39.207 39.000 -0.376 0.000 1.345 56 F HN -0.381 nan 8.300 nan 0.000 0.468 57 S N 1.175 116.781 115.700 -0.156 0.000 2.629 57 S HA -0.064 4.406 4.470 0.000 0.000 0.302 57 S C 0.695 175.210 174.600 -0.142 0.000 1.244 57 S CA -0.064 57.999 58.200 -0.229 0.000 1.098 57 S CB -0.463 62.624 63.200 -0.189 0.000 0.858 57 S HN 0.724 nan 8.310 nan 0.000 0.502 58 Y N 4.002 124.026 120.300 -0.460 0.000 2.403 58 Y HA -0.110 4.440 4.550 0.000 0.000 0.291 58 Y C 1.791 177.702 175.900 0.019 0.000 1.143 58 Y CA 1.798 59.755 58.100 -0.238 0.000 1.257 58 Y CB 0.058 38.292 38.460 -0.376 0.000 0.984 58 Y HN 0.720 nan 8.280 nan 0.000 0.550 59 D N 0.426 120.893 120.400 0.112 0.000 2.265 59 D HA -0.197 4.443 4.640 0.000 0.000 0.208 59 D C 2.052 178.604 176.300 0.421 0.000 0.977 59 D CA 1.650 55.784 54.000 0.224 0.000 0.871 59 D CB -0.438 40.273 40.800 -0.149 0.000 0.925 59 D HN 0.671 nan 8.370 nan 0.000 0.485 60 I N -2.234 118.501 120.570 0.274 0.000 3.176 60 I HA -0.078 4.092 4.170 0.000 0.000 0.275 60 I C 1.587 177.857 176.117 0.254 0.000 1.298 60 I CA 0.729 62.266 61.300 0.394 0.000 1.445 60 I CB -0.201 37.907 38.000 0.180 0.000 1.075 60 I HN -0.102 nan 8.210 nan 0.000 0.482 61 L N 0.876 122.166 121.223 0.112 0.000 2.515 61 L HA 0.063 4.403 4.340 0.000 0.000 0.223 61 L C 2.677 179.446 176.870 -0.167 0.000 1.079 61 L CA 0.909 55.676 54.840 -0.122 0.000 0.857 61 L CB -0.546 41.318 42.059 -0.325 0.000 1.050 61 L HN 0.341 nan 8.230 nan 0.000 0.476 62 T N -2.875 111.797 114.554 0.197 0.000 2.821 62 T HA -0.120 4.230 4.350 0.000 0.000 0.267 62 T C 1.568 176.382 174.700 0.191 0.000 1.046 62 T CA 1.166 63.477 62.100 0.351 0.000 1.139 62 T CB -0.491 68.683 68.868 0.509 0.000 0.871 62 T HN 0.329 nan 8.240 nan 0.000 0.454 63 N N 2.592 121.341 118.700 0.082 0.000 2.205 63 N HA -0.066 4.674 4.740 0.000 0.000 0.186 63 N C 2.188 177.690 175.510 -0.014 0.000 1.015 63 N CA 1.339 54.373 53.050 -0.026 0.000 0.862 63 N CB -0.389 38.083 38.487 -0.025 0.000 0.986 63 N HN 0.625 nan 8.380 nan 0.000 0.429 64 A N 1.060 123.866 122.820 -0.024 0.000 1.968 64 A HA 0.070 4.390 4.320 0.000 0.000 0.217 64 A C 0.838 178.505 177.584 0.139 0.000 1.169 64 A CA 0.493 52.591 52.037 0.102 0.000 0.638 64 A CB -0.276 18.681 19.000 -0.072 0.000 0.812 64 A HN 0.038 nan 8.150 nan 0.000 0.446 70 R N 1.385 121.695 120.500 -0.318 0.000 2.357 70 R HA 0.091 4.431 4.340 0.000 0.000 0.202 70 R C 1.325 177.282 176.300 -0.572 0.000 1.047 70 R CA 0.849 56.496 56.100 -0.754 0.000 1.034 70 R CB -0.378 28.731 30.300 -1.986 0.000 0.875 70 R HN 0.604 nan 8.270 nan 0.000 0.473 71 A N 0.018 122.653 122.820 -0.308 0.000 2.121 71 A HA -0.080 4.240 4.320 0.000 0.000 0.218 71 A C 0.735 178.088 177.584 -0.385 0.000 1.154 71 A CA 0.687 52.546 52.037 -0.297 0.000 0.679 71 A CB -0.275 18.418 19.000 -0.512 0.000 0.795 71 A HN 0.143 nan 8.150 nan 0.000 0.458 72 F N 1.146 120.989 119.950 -0.179 0.000 2.759 72 F HA 0.274 4.801 4.527 -0.000 0.000 0.322 72 F C 0.234 175.976 175.800 -0.096 0.000 1.199 72 F CA 0.205 58.141 58.000 -0.106 0.000 1.272 72 F CB 0.038 38.995 39.000 -0.072 0.000 1.467 72 F HN -0.157 nan 8.300 nan 0.000 0.561 73 T N 0.286 114.881 114.554 0.068 0.000 2.848 73 T HA 0.197 4.547 4.350 0.000 0.000 0.285 73 T C -0.341 174.469 174.700 0.183 0.000 0.995 73 T CA -0.957 61.204 62.100 0.102 0.000 0.970 73 T CB 1.718 70.659 68.868 0.122 0.000 0.976 73 T HN 0.150 nan 8.240 nan 0.000 0.441 74 K N 3.066 123.533 120.400 0.112 0.000 2.383 74 K HA 0.212 4.532 4.320 0.000 0.000 0.286 74 K C -1.280 175.374 176.600 0.090 0.000 1.051 74 K CA -0.065 56.300 56.287 0.131 0.000 0.974 74 K CB 0.270 32.822 32.500 0.086 0.000 0.968 74 K HN 0.523 nan 8.250 nan 0.000 0.475 75 Y N 4.504 124.827 120.300 0.038 0.000 2.377 75 Y HA 0.312 4.862 4.550 -0.000 0.000 0.339 75 Y C -1.823 174.070 175.900 -0.012 0.000 1.011 75 Y CA -2.342 55.754 58.100 -0.007 0.000 1.093 75 Y CB 1.391 39.841 38.460 -0.017 0.000 1.201 75 Y HN 0.655 nan 8.280 nan 0.000 0.455 76 P HA 0.059 nan 4.420 nan 0.000 0.269 76 P C 0.035 177.373 177.300 0.063 0.000 1.209 76 P CA -0.024 63.089 63.100 0.021 0.000 0.776 76 P CB 0.919 32.581 31.700 -0.063 0.000 0.876 77 D N 0.825 121.257 120.400 0.054 0.000 2.263 77 D HA -0.140 4.500 4.640 0.000 0.000 0.208 77 D C 0.921 177.243 176.300 0.038 0.000 0.971 77 D CA 1.213 55.244 54.000 0.051 0.000 0.867 77 D CB -0.248 40.574 40.800 0.037 0.000 0.929 77 D HN 0.540 nan 8.370 nan 0.000 0.492 78 D N -0.230 120.191 120.400 0.035 0.000 2.340 78 D HA -0.021 4.619 4.640 0.000 0.000 0.220 78 D C 0.519 176.848 176.300 0.048 0.000 1.039 78 D CA -0.091 53.941 54.000 0.054 0.000 0.866 78 D CB -0.115 40.742 40.800 0.094 0.000 0.913 78 D HN 0.184 nan 8.370 nan 0.000 0.523 79 I N 1.092 121.649 120.570 -0.022 0.000 2.339 79 I HA 0.276 4.446 4.170 0.000 0.000 0.290 79 I C -2.332 173.759 176.117 -0.042 0.000 0.994 79 I CA -2.494 58.755 61.300 -0.086 0.000 1.191 79 I CB 1.709 39.490 38.000 -0.365 0.000 1.343 79 I HN -0.383 nan 8.210 nan 0.000 0.458 80 P HA -0.048 nan 4.420 nan 0.000 0.262 80 P C -0.647 176.498 177.300 -0.258 0.000 1.182 80 P CA 0.055 63.090 63.100 -0.107 0.000 0.761 80 P CB 0.330 31.996 31.700 -0.056 0.000 0.795 81 N N 2.694 121.167 118.700 -0.378 0.000 2.589 81 N HA 0.029 4.769 4.740 0.000 0.000 0.232 81 N C 0.552 175.774 175.510 -0.479 0.000 1.015 81 N CA -0.280 52.340 53.050 -0.717 0.000 0.931 81 N CB -0.149 37.919 38.487 -0.697 0.000 1.150 81 N HN 0.336 nan 8.380 nan 0.000 0.512 82 Y N 4.129 123.994 120.300 -0.726 0.000 2.207 82 Y HA -0.217 4.333 4.550 -0.000 0.000 0.287 82 Y C 0.805 176.250 175.900 -0.757 0.000 1.156 82 Y CA 1.941 59.580 58.100 -0.769 0.000 1.182 82 Y CB -0.055 37.775 38.460 -1.050 0.000 0.979 82 Y HN 0.502 nan 8.280 nan 0.000 0.521 83 F N -0.200 119.532 119.950 -0.364 0.000 2.149 83 F HA -0.025 4.502 4.527 -0.000 0.000 0.294 83 F C 2.322 178.020 175.800 -0.169 0.000 1.095 83 F CA 1.314 59.025 58.000 -0.482 0.000 1.276 83 F CB -0.768 37.959 39.000 -0.455 0.000 1.023 83 F HN -0.228 nan 8.300 nan 0.000 0.480 84 K N 0.199 120.629 120.400 0.051 0.000 2.097 84 K HA -0.173 4.147 4.320 0.000 0.000 0.205 84 K C 2.009 178.689 176.600 0.134 0.000 1.050 84 K CA 1.252 57.627 56.287 0.147 0.000 0.938 84 K CB -0.335 32.169 32.500 0.006 0.000 0.718 84 K HN 0.375 nan 8.250 nan 0.000 0.442 85 Q N 0.236 119.994 119.800 -0.070 0.000 2.226 85 Q HA -0.115 4.225 4.340 0.000 0.000 0.204 85 Q C 1.992 177.918 176.000 -0.122 0.000 0.975 85 Q CA 1.579 57.323 55.803 -0.098 0.000 0.866 85 Q CB 0.013 28.637 28.738 -0.189 0.000 0.915 85 Q HN 0.315 nan 8.270 nan 0.000 0.440 86 S N -0.650 114.914 115.700 -0.227 0.000 2.515 86 S HA -0.019 4.451 4.470 0.000 0.000 0.231 86 S C 0.387 174.782 174.600 -0.341 0.000 0.987 86 S CA -0.059 57.929 58.200 -0.353 0.000 0.936 86 S CB -0.094 62.801 63.200 -0.508 0.000 0.766 86 S HN 0.088 nan 8.310 nan 0.000 0.528 87 F N 2.465 122.437 119.950 0.036 0.000 2.370 87 F HA 0.419 4.946 4.527 0.000 0.000 0.324 87 F C -1.090 174.736 175.800 0.042 0.000 1.116 87 F CA -2.255 55.796 58.000 0.085 0.000 1.123 87 F CB 0.802 39.890 39.000 0.146 0.000 1.238 87 F HN -0.092 nan 8.300 nan 0.000 0.536 88 P HA -0.016 nan 4.420 nan 0.000 0.241 88 P C 0.457 177.878 177.300 0.203 0.000 1.191 88 P CA 0.824 64.112 63.100 0.312 0.000 0.771 88 P CB 0.263 32.065 31.700 0.170 0.000 0.929 89 E N 0.632 120.850 120.200 0.030 0.000 2.051 89 E HA 0.096 4.446 4.350 0.000 0.000 0.192 89 E C 1.490 178.015 176.600 -0.125 0.000 0.991 89 E CA 1.540 57.919 56.400 -0.035 0.000 0.799 89 E CB -0.810 28.851 29.700 -0.065 0.000 0.748 89 E HN 0.346 nan 8.360 nan 0.000 0.449 90 G N -0.799 107.731 108.800 -0.451 0.000 2.512 90 G HA2 -0.111 3.849 3.960 0.000 0.000 0.210 90 G HA3 -0.111 3.849 3.960 0.000 0.000 0.210 90 G C -0.859 173.865 174.900 -0.293 0.000 1.295 90 G CA -0.359 44.272 45.100 -0.781 0.000 0.934 90 G HN 0.444 nan 8.290 nan 0.000 0.554 91 Y N -1.949 118.188 120.300 -0.272 0.000 2.713 91 Y HA 0.812 5.362 4.550 0.000 0.000 0.335 91 Y C -0.100 175.829 175.900 0.048 0.000 1.222 91 Y CA -0.267 57.785 58.100 -0.080 0.000 1.061 91 Y CB 0.948 39.393 38.460 -0.026 0.000 1.314 91 Y HN 1.838 nan 8.280 nan 0.000 0.453 92 S N 1.006 116.763 115.700 0.096 0.000 2.632 92 S HA 0.836 5.306 4.470 0.000 0.000 0.289 92 S C -1.522 173.219 174.600 0.235 0.000 1.115 92 S CA -0.639 57.527 58.200 -0.056 0.000 0.889 92 S CB 2.202 65.359 63.200 -0.072 0.000 1.116 92 S HN 1.413 nan 8.310 nan 0.000 0.486 93 W N 0.432 121.749 121.300 0.027 0.000 3.107 93 W HA 0.748 5.408 4.660 0.000 0.000 0.331 93 W C -1.639 174.831 176.519 -0.082 0.000 1.204 93 W CA -0.845 56.496 57.345 -0.006 0.000 1.184 93 W CB 0.911 30.369 29.460 -0.004 0.000 1.421 93 W HN 0.941 nan 8.180 nan 0.000 0.544 94 E N 2.037 122.395 120.200 0.263 0.000 2.272 94 E HA 0.721 5.071 4.350 0.000 0.000 0.269 94 E C -1.355 175.350 176.600 0.174 0.000 0.877 94 E CA -1.139 55.357 56.400 0.159 0.000 0.755 94 E CB 3.372 33.096 29.700 0.039 0.000 1.192 94 E HN 0.512 nan 8.360 nan 0.000 0.422 95 R N 1.584 122.198 120.500 0.190 0.000 2.673 95 R HA 0.453 4.793 4.340 0.000 0.000 0.281 95 R C -1.408 174.893 176.300 0.002 0.000 0.991 95 R CA -0.420 55.721 56.100 0.068 0.000 0.896 95 R CB 2.476 32.829 30.300 0.089 0.000 1.201 95 R HN 0.648 nan 8.270 nan 0.000 0.457 96 T N 4.711 119.231 114.554 -0.058 0.000 2.807 96 T HA 0.452 4.802 4.350 0.000 0.000 0.279 96 T C -0.543 174.052 174.700 -0.175 0.000 0.993 96 T CA -0.561 61.493 62.100 -0.076 0.000 0.970 96 T CB 1.198 70.042 68.868 -0.040 0.000 0.950 96 T HN 0.454 nan 8.240 nan 0.000 0.441 97 M N 2.696 122.171 119.600 -0.207 0.000 2.125 97 M HA 0.359 4.839 4.480 0.000 0.000 0.321 97 M C -0.333 175.913 176.300 -0.090 0.000 0.983 97 M CA -0.512 54.567 55.300 -0.367 0.000 0.934 97 M CB 1.666 33.893 32.600 -0.620 0.000 1.542 97 M HN 0.381 nan 8.290 nan 0.000 0.424 98 T N 3.757 118.255 114.554 -0.094 0.000 2.756 98 T HA 0.549 4.899 4.350 0.000 0.000 0.290 98 T C -0.582 174.129 174.700 0.019 0.000 0.985 98 T CA -0.277 61.839 62.100 0.026 0.000 0.955 98 T CB 0.211 69.088 68.868 0.014 0.000 0.930 98 T HN 0.277 nan 8.240 nan 0.000 0.451 99 F N 1.947 121.908 119.950 0.018 0.000 2.379 99 F HA 0.245 4.772 4.527 0.000 0.000 0.332 99 F C 1.941 177.745 175.800 0.007 0.000 1.096 99 F CA -0.846 57.197 58.000 0.071 0.000 1.105 99 F CB 1.110 40.185 39.000 0.124 0.000 1.189 99 F HN 0.664 nan 8.300 nan 0.000 0.515 100 E N -0.128 120.155 120.200 0.139 0.000 2.338 100 E HA -0.198 4.152 4.350 0.000 0.000 0.197 100 E C 0.271 176.863 176.600 -0.013 0.000 1.007 100 E CA 1.360 57.767 56.400 0.012 0.000 0.849 100 E CB -0.349 29.302 29.700 -0.081 0.000 0.774 100 E HN 0.657 nan 8.360 nan 0.000 0.506 101 D N -0.314 120.096 120.400 0.018 0.000 2.525 101 D HA 0.154 4.794 4.640 0.000 0.000 0.229 101 D C 0.798 177.099 176.300 0.001 0.000 1.202 101 D CA 0.528 54.532 54.000 0.007 0.000 0.828 101 D CB 0.545 41.364 40.800 0.033 0.000 1.008 101 D HN 0.291 nan 8.370 nan 0.000 0.493 102 K N -0.846 119.553 120.400 -0.002 0.000 3.583 102 K HA -0.070 4.250 4.320 0.000 0.000 0.287 102 K C 0.977 177.473 176.600 -0.174 0.000 1.269 102 K CA 0.972 57.225 56.287 -0.057 0.000 0.998 102 K CB -2.624 29.840 32.500 -0.060 0.000 1.284 102 K HN 0.860 nan 8.250 nan 0.000 0.472 103 G N -0.301 108.334 108.800 -0.274 0.000 2.491 103 G HA2 0.477 4.437 3.960 0.000 0.000 0.238 103 G HA3 0.477 4.437 3.960 0.000 0.000 0.238 103 G C 0.080 174.660 174.900 -0.533 0.000 1.277 103 G CA 0.452 44.995 45.100 -0.928 0.000 0.851 103 G HN 1.035 nan 8.290 nan 0.000 0.573 104 I N 1.425 121.601 120.570 -0.657 0.000 2.619 104 I HA 0.482 4.652 4.170 0.000 0.000 0.292 104 I C -1.042 175.014 176.117 -0.103 0.000 1.100 104 I CA -0.664 60.532 61.300 -0.172 0.000 1.043 104 I CB 2.289 40.215 38.000 -0.124 0.000 1.239 104 I HN 0.229 nan 8.210 nan 0.000 0.420 105 V N 7.327 127.316 119.914 0.125 0.000 2.540 105 V HA 0.482 4.602 4.120 0.000 0.000 0.302 105 V C -0.432 175.686 176.094 0.041 0.000 1.035 105 V CA -0.745 61.627 62.300 0.120 0.000 0.873 105 V CB 2.198 34.160 31.823 0.231 0.000 0.992 105 V HN 0.628 nan 8.190 nan 0.000 0.428 106 K N 3.125 123.537 120.400 0.021 0.000 2.270 106 K HA 0.822 5.142 4.320 0.000 0.000 0.255 106 K C -1.348 175.267 176.600 0.025 0.000 0.936 106 K CA -0.679 55.614 56.287 0.010 0.000 0.809 106 K CB 2.626 35.122 32.500 -0.007 0.000 1.131 106 K HN 0.445 nan 8.250 nan 0.000 0.427 107 V N 2.705 122.651 119.914 0.053 0.000 2.888 107 V HA 0.596 4.716 4.120 0.000 0.000 0.309 107 V C -1.867 174.230 176.094 0.004 0.000 1.114 107 V CA -0.598 61.734 62.300 0.053 0.000 0.940 107 V CB 1.845 33.742 31.823 0.122 0.000 1.021 107 V HN 0.856 nan 8.190 nan 0.000 0.426 108 K N 3.190 123.496 120.400 -0.157 0.000 2.435 108 K HA 0.872 5.192 4.320 0.000 0.000 0.251 108 K C -1.236 174.997 176.600 -0.611 0.000 0.954 108 K CA -0.614 55.466 56.287 -0.344 0.000 0.820 108 K CB 2.267 34.662 32.500 -0.175 0.000 1.292 108 K HN 0.652 nan 8.250 nan 0.000 0.436 109 S N 0.552 115.652 115.700 -1.001 0.000 2.536 109 S HA 0.244 4.714 4.470 0.000 0.000 0.271 109 S C -2.088 172.103 174.600 -0.682 0.000 1.134 109 S CA -0.726 56.900 58.200 -0.956 0.000 0.897 109 S CB 1.606 63.870 63.200 -1.559 0.000 1.094 109 S HN 0.768 nan 8.310 nan 0.000 0.473 110 D N 2.981 123.166 120.400 -0.358 0.000 2.303 110 D HA 0.498 5.138 4.640 0.000 0.000 0.236 110 D C -0.697 175.514 176.300 -0.148 0.000 1.068 110 D CA -0.478 53.386 54.000 -0.226 0.000 0.830 110 D CB 0.601 41.347 40.800 -0.090 0.000 1.109 110 D HN 0.325 nan 8.370 nan 0.000 0.496 111 I N 3.800 124.242 120.570 -0.214 0.000 2.355 111 I HA 0.310 4.480 4.170 0.000 0.000 0.288 111 I C 0.268 176.487 176.117 0.169 0.000 0.999 111 I CA -0.619 60.656 61.300 -0.041 0.000 1.163 111 I CB 0.272 38.056 38.000 -0.360 0.000 1.316 111 I HN 0.437 nan 8.210 nan 0.000 0.454 112 S N 6.179 122.082 115.700 0.339 0.000 2.810 112 S HA 0.844 5.314 4.470 0.000 0.000 0.315 112 S C -0.541 174.356 174.600 0.495 0.000 1.138 112 S CA -0.880 57.544 58.200 0.373 0.000 0.889 112 S CB 2.907 66.226 63.200 0.199 0.000 1.236 112 S HN 0.567 nan 8.310 nan 0.000 0.548 113 M N 0.917 120.739 119.600 0.369 0.000 2.464 113 M HA 0.543 5.023 4.480 0.000 0.000 0.308 113 M C -1.656 174.700 176.300 0.094 0.000 1.127 113 M CA -0.140 55.284 55.300 0.207 0.000 0.913 113 M CB 1.987 34.717 32.600 0.218 0.000 1.689 113 M HN 0.940 nan 8.290 nan 0.000 0.445 114 E N 4.100 124.307 120.200 0.012 0.000 2.373 114 E HA 0.262 4.612 4.350 0.000 0.000 0.251 114 E C -0.661 175.912 176.600 -0.044 0.000 0.923 114 E CA -0.058 56.342 56.400 -0.000 0.000 0.798 114 E CB 1.001 30.708 29.700 0.013 0.000 1.303 114 E HN 0.946 nan 8.360 nan 0.000 0.412 115 E N 1.558 121.734 120.200 -0.039 0.000 3.304 115 E HA -0.286 4.064 4.350 0.000 0.000 0.365 115 E C -0.238 176.294 176.600 -0.113 0.000 1.512 115 E CA 1.749 58.115 56.400 -0.056 0.000 1.642 115 E CB -0.671 29.006 29.700 -0.037 0.000 1.738 115 E HN 0.748 nan 8.360 nan 0.000 0.483 116 D N 1.248 121.583 120.400 -0.108 0.000 2.881 116 D HA 0.204 4.844 4.640 0.000 0.000 0.240 116 D C -0.685 175.502 176.300 -0.188 0.000 1.249 116 D CA 0.072 53.978 54.000 -0.155 0.000 0.839 116 D CB 0.240 40.987 40.800 -0.088 0.000 1.042 116 D HN 0.131 nan 8.370 nan 0.000 0.475 117 S N -0.222 115.342 115.700 -0.226 0.000 2.541 117 S HA 0.535 5.005 4.470 0.000 0.000 0.280 117 S C -0.873 173.573 174.600 -0.257 0.000 1.112 117 S CA -0.747 57.344 58.200 -0.182 0.000 0.925 117 S CB 1.103 64.263 63.200 -0.066 0.000 1.067 117 S HN 0.095 nan 8.310 nan 0.000 0.479 118 F N 2.209 122.165 119.950 0.010 0.000 2.399 118 F HA 0.579 5.106 4.527 -0.000 0.000 0.334 118 F C 0.160 175.951 175.800 -0.015 0.000 1.097 118 F CA -0.959 57.079 58.000 0.062 0.000 1.076 118 F CB 0.835 39.966 39.000 0.218 0.000 1.162 118 F HN 0.246 nan 8.300 nan 0.000 0.495 119 I N 3.738 124.476 120.570 0.279 0.000 2.436 119 I HA 0.274 4.444 4.170 0.000 0.000 0.289 119 I C -1.170 175.136 176.117 0.314 0.000 1.010 119 I CA -1.059 60.318 61.300 0.128 0.000 1.098 119 I CB 1.271 39.342 38.000 0.119 0.000 1.266 119 I HN 0.366 nan 8.210 nan 0.000 0.434 120 Y N 2.885 123.255 120.300 0.117 0.000 2.364 120 Y HA 0.537 5.087 4.550 -0.000 0.000 0.340 120 Y C 0.295 176.201 175.900 0.010 0.000 0.975 120 Y CA -1.965 56.170 58.100 0.059 0.000 1.089 120 Y CB 1.187 39.706 38.460 0.098 0.000 1.192 120 Y HN 0.518 nan 8.280 nan 0.000 0.454 121 E N 3.446 123.709 120.200 0.105 0.000 2.092 121 E HA 0.629 4.980 4.350 0.000 0.000 0.271 121 E C -1.479 175.052 176.600 -0.115 0.000 0.919 121 E CA -0.142 56.255 56.400 -0.005 0.000 0.760 121 E CB 0.535 30.245 29.700 0.017 0.000 1.106 121 E HN 0.602 nan 8.360 nan 0.000 0.408 122 I N 4.136 124.583 120.570 -0.204 0.000 2.530 122 I HA 0.393 4.563 4.170 0.000 0.000 0.297 122 I C -0.328 175.499 176.117 -0.483 0.000 1.011 122 I CA -0.924 60.222 61.300 -0.257 0.000 1.107 122 I CB 1.601 39.548 38.000 -0.088 0.000 1.285 122 I HN 0.474 nan 8.210 nan 0.000 0.436 123 H N 6.220 125.209 119.070 -0.136 0.000 2.589 123 H HA 0.602 5.158 4.556 0.000 0.000 0.351 123 H C -1.280 173.983 175.328 -0.109 0.000 1.074 123 H CA -0.655 55.324 56.048 -0.115 0.000 1.203 123 H CB 3.066 32.761 29.762 -0.112 0.000 1.558 123 H HN 0.412 nan 8.280 nan 0.000 0.522 124 L N 2.650 123.865 121.223 -0.013 0.000 2.431 124 L HA 0.464 4.804 4.340 0.000 0.000 0.266 124 L C -1.210 175.642 176.870 -0.031 0.000 0.978 124 L CA -0.680 54.152 54.840 -0.014 0.000 0.822 124 L CB 2.256 44.316 42.059 0.002 0.000 1.310 124 L HN 0.490 nan 8.230 nan 0.000 0.409 125 K N 3.167 123.564 120.400 -0.006 0.000 2.507 125 K HA 0.747 5.067 4.320 0.000 0.000 0.252 125 K C -0.951 175.657 176.600 0.014 0.000 0.943 125 K CA -0.444 55.836 56.287 -0.011 0.000 0.808 125 K CB 1.945 34.432 32.500 -0.022 0.000 1.142 125 K HN 0.719 nan 8.250 nan 0.000 0.426 126 G N 3.153 111.970 108.800 0.029 0.000 2.452 126 G HA2 0.597 4.557 3.960 0.000 0.000 0.324 126 G HA3 0.597 4.557 3.960 0.000 0.000 0.324 126 G C -1.364 173.556 174.900 0.034 0.000 1.214 126 G CA -0.551 44.602 45.100 0.088 0.000 0.947 126 G HN 0.694 nan 8.290 nan 0.000 0.478 127 E N 0.252 120.374 120.200 -0.130 0.000 2.430 127 E HA 0.384 4.734 4.350 0.000 0.000 0.279 127 E C -0.518 175.870 176.600 -0.352 0.000 1.003 127 E CA -1.180 55.135 56.400 -0.143 0.000 0.801 127 E CB 1.327 30.969 29.700 -0.097 0.000 1.313 127 E HN 0.269 nan 8.360 nan 0.000 0.459 128 N N -0.823 117.758 118.700 -0.197 0.000 2.800 128 N HA -0.154 4.586 4.740 0.000 0.000 0.250 128 N C -1.102 174.242 175.510 -0.278 0.000 1.078 128 N CA 0.867 53.796 53.050 -0.202 0.000 0.804 128 N CB -1.570 36.794 38.487 -0.205 0.000 1.135 128 N HN 0.429 nan 8.380 nan 0.000 0.565 129 F N 1.625 121.502 119.950 -0.122 0.000 2.495 129 F HA 0.241 4.768 4.527 -0.000 0.000 0.365 129 F C -1.313 174.443 175.800 -0.073 0.000 1.090 129 F CA -1.465 56.453 58.000 -0.137 0.000 1.235 129 F CB 0.074 38.954 39.000 -0.199 0.000 1.119 129 F HN -0.144 nan 8.300 nan 0.000 0.562 130 P HA 0.058 nan 4.420 nan 0.000 0.268 130 P C -2.160 175.187 177.300 0.079 0.000 1.204 130 P CA -1.044 62.101 63.100 0.076 0.000 0.768 130 P CB 0.358 32.100 31.700 0.071 0.000 0.842 131 P HA -0.064 nan 4.420 nan 0.000 0.223 131 P C 0.443 177.760 177.300 0.028 0.000 1.151 131 P CA 1.290 64.414 63.100 0.041 0.000 0.787 131 P CB 0.058 31.777 31.700 0.033 0.000 0.788 132 N N -1.120 117.599 118.700 0.032 0.000 2.273 132 N HA 0.183 4.923 4.740 0.000 0.000 0.231 132 N C 0.647 176.176 175.510 0.030 0.000 1.134 132 N CA -0.068 52.995 53.050 0.021 0.000 0.856 132 N CB 0.022 38.520 38.487 0.019 0.000 1.068 132 N HN 0.008 nan 8.380 nan 0.000 0.510 133 G N 0.300 109.130 108.800 0.050 0.000 2.547 133 G HA2 0.200 4.160 3.960 0.000 0.000 0.291 133 G HA3 0.200 4.160 3.960 0.000 0.000 0.291 133 G C -1.394 173.519 174.900 0.021 0.000 1.211 133 G CA -0.995 44.151 45.100 0.076 0.000 0.950 133 G HN -0.042 nan 8.290 nan 0.000 0.504 134 P HA -0.075 nan 4.420 nan 0.000 0.220 134 P C 1.867 179.107 177.300 -0.101 0.000 1.148 134 P CA 0.451 63.499 63.100 -0.088 0.000 0.803 134 P CB 0.189 31.774 31.700 -0.190 0.000 0.782 135 V N 0.116 119.972 119.914 -0.097 0.000 2.283 135 V HA -0.178 3.942 4.120 0.000 0.000 0.243 135 V C 2.592 178.554 176.094 -0.220 0.000 1.039 135 V CA 1.700 63.848 62.300 -0.254 0.000 1.016 135 V CB -1.027 30.437 31.823 -0.598 0.000 0.650 135 V HN 0.029 nan 8.190 nan 0.000 0.449 136 M N -0.646 118.864 119.600 -0.150 0.000 2.492 136 M HA -0.015 4.465 4.480 0.000 0.000 0.262 136 M C 1.824 178.082 176.300 -0.070 0.000 1.090 136 M CA 1.166 56.416 55.300 -0.083 0.000 1.110 136 M CB -0.821 31.765 32.600 -0.023 0.000 1.407 136 M HN 0.355 nan 8.290 nan 0.000 0.470 137 Q N 0.673 120.430 119.800 -0.073 0.000 2.360 137 Q HA 0.099 4.439 4.340 0.000 0.000 0.202 137 Q C -0.080 175.861 176.000 -0.097 0.000 0.915 137 Q CA 0.054 55.816 55.803 -0.070 0.000 0.943 137 Q CB 0.298 29.005 28.738 -0.051 0.000 1.064 137 Q HN 0.460 nan 8.270 nan 0.000 0.511 138 K N 0.917 121.238 120.400 -0.132 0.000 3.239 138 K HA -0.137 4.183 4.320 0.000 0.000 0.270 138 K C 0.004 176.519 176.600 -0.141 0.000 1.049 138 K CA 0.294 56.481 56.287 -0.168 0.000 0.769 138 K CB -0.549 31.843 32.500 -0.179 0.000 1.305 138 K HN -0.009 nan 8.250 nan 0.000 0.469 139 K N 0.181 120.497 120.400 -0.139 0.000 2.537 139 K HA 0.042 4.362 4.320 0.000 0.000 0.206 139 K C 0.471 176.978 176.600 -0.155 0.000 1.041 139 K CA 0.280 56.490 56.287 -0.129 0.000 1.090 139 K CB 0.935 33.364 32.500 -0.119 0.000 0.833 139 K HN 0.507 nan 8.250 nan 0.000 0.493 140 T N -2.171 112.278 114.554 -0.174 0.000 2.909 140 T HA 0.408 4.758 4.350 0.000 0.000 0.289 140 T C 1.373 175.978 174.700 -0.159 0.000 1.005 140 T CA -0.600 61.382 62.100 -0.197 0.000 1.084 140 T CB 1.307 70.026 68.868 -0.250 0.000 0.975 140 T HN -0.028 nan 8.240 nan 0.000 0.509 141 L N 0.959 122.093 121.223 -0.149 0.000 2.286 141 L HA 0.386 4.726 4.340 0.000 0.000 0.203 141 L C 1.004 177.836 176.870 -0.064 0.000 1.068 141 L CA 0.317 55.107 54.840 -0.083 0.000 0.811 141 L CB -0.115 41.904 42.059 -0.067 0.000 0.989 141 L HN 0.867 nan 8.230 nan 0.000 0.467 142 K N -1.973 118.358 120.400 -0.115 0.000 2.736 142 K HA 0.141 4.461 4.320 0.000 0.000 0.290 142 K C -2.124 174.385 176.600 -0.152 0.000 1.033 142 K CA -0.854 55.396 56.287 -0.062 0.000 0.852 142 K CB 0.281 32.824 32.500 0.072 0.000 1.494 142 K HN -0.225 nan 8.250 nan 0.000 0.378 143 W N 1.959 123.298 121.300 0.065 0.000 2.261 143 W HA 0.237 4.897 4.660 -0.000 0.000 0.323 143 W C 0.485 177.060 176.519 0.093 0.000 1.243 143 W CA -0.165 57.188 57.345 0.012 0.000 1.210 143 W CB 0.687 30.109 29.460 -0.062 0.000 1.149 143 W HN 0.295 nan 8.180 nan 0.000 0.562 144 E N 3.156 123.585 120.200 0.383 0.000 2.390 144 E HA 0.108 4.458 4.350 0.000 0.000 0.261 144 E C -2.011 174.753 176.600 0.273 0.000 1.076 144 E CA -1.587 54.987 56.400 0.289 0.000 0.905 144 E CB -0.163 29.682 29.700 0.242 0.000 0.984 144 E HN -0.033 nan 8.360 nan 0.000 0.427 145 P HA -0.043 nan 4.420 nan 0.000 0.267 145 P C -0.491 176.718 177.300 -0.151 0.000 1.200 145 P CA 0.315 63.404 63.100 -0.018 0.000 0.772 145 P CB 0.608 32.300 31.700 -0.014 0.000 0.855 146 S N 0.322 115.745 115.700 -0.462 0.000 2.704 146 S HA 0.758 5.228 4.470 0.000 0.000 0.296 146 S C -0.926 173.391 174.600 -0.471 0.000 1.138 146 S CA -0.610 57.229 58.200 -0.602 0.000 0.875 146 S CB 1.287 63.790 63.200 -1.162 0.000 1.151 146 S HN 0.246 nan 8.310 nan 0.000 0.500 147 T N 1.252 115.617 114.554 -0.314 0.000 2.840 147 T HA 0.454 4.804 4.350 0.000 0.000 0.287 147 T C -1.043 173.613 174.700 -0.072 0.000 0.991 147 T CA -0.454 61.569 62.100 -0.128 0.000 0.964 147 T CB 1.319 70.164 68.868 -0.039 0.000 0.954 147 T HN 0.716 nan 8.240 nan 0.000 0.438 148 E N 3.110 123.310 120.200 0.000 0.000 2.259 148 E HA 0.400 4.750 4.350 0.000 0.000 0.281 148 E C -0.834 175.784 176.600 0.029 0.000 1.027 148 E CA -0.631 55.769 56.400 0.000 0.000 0.838 148 E CB 0.604 30.300 29.700 -0.006 0.000 1.066 148 E HN 0.458 nan 8.360 nan 0.000 0.401 149 I N 5.428 126.012 120.570 0.024 0.000 2.315 149 I HA 0.206 4.376 4.170 0.000 0.000 0.291 149 I C -0.448 175.613 176.117 -0.092 0.000 1.006 149 I CA -0.144 61.124 61.300 -0.055 0.000 1.265 149 I CB 0.882 38.932 38.000 0.083 0.000 1.387 149 I HN 0.377 nan 8.210 nan 0.000 0.475 150 L N 8.036 129.081 121.223 -0.298 0.000 2.307 150 L HA 0.611 4.951 4.340 0.000 0.000 0.284 150 L C -0.964 175.799 176.870 -0.180 0.000 1.023 150 L CA -0.784 53.852 54.840 -0.341 0.000 0.810 150 L CB 1.110 42.830 42.059 -0.565 0.000 1.231 150 L HN 0.566 nan 8.230 nan 0.000 0.423 151 Y N 0.595 120.809 120.300 -0.144 0.000 2.609 151 Y HA 0.643 5.193 4.550 -0.000 0.000 0.336 151 Y C -0.959 174.896 175.900 -0.076 0.000 1.129 151 Y CA -1.461 56.601 58.100 -0.064 0.000 1.040 151 Y CB 0.754 39.194 38.460 -0.033 0.000 1.310 151 Y HN 0.092 nan 8.280 nan 0.000 0.460 152 V N 2.789 122.760 119.914 0.094 0.000 2.686 152 V HA 0.473 4.593 4.120 0.000 0.000 0.295 152 V C -0.109 176.053 176.094 0.113 0.000 1.055 152 V CA -0.324 61.979 62.300 0.004 0.000 1.050 152 V CB 1.129 32.966 31.823 0.023 0.000 0.984 152 V HN 0.796 nan 8.190 nan 0.000 0.482 153 R N 2.727 123.242 120.500 0.026 0.000 2.533 153 R HA 0.359 4.699 4.340 0.000 0.000 0.288 153 R C -0.844 175.473 176.300 0.027 0.000 1.039 153 R CA -0.494 55.648 56.100 0.070 0.000 0.909 153 R CB 1.007 31.370 30.300 0.105 0.000 1.195 153 R HN 0.787 nan 8.270 nan 0.000 0.438 154 D N 3.271 123.692 120.400 0.034 0.000 2.751 154 D HA -0.181 4.459 4.640 0.000 0.000 0.233 154 D C 0.738 177.052 176.300 0.024 0.000 1.149 154 D CA 2.153 56.169 54.000 0.026 0.000 0.682 154 D CB -1.004 39.810 40.800 0.023 0.000 1.068 154 D HN 1.061 nan 8.370 nan 0.000 0.429 155 G N -2.539 106.275 108.800 0.023 0.000 2.179 155 G HA2 -0.192 3.768 3.960 0.000 0.000 0.260 155 G HA3 -0.192 3.768 3.960 0.000 0.000 0.260 155 G C 0.500 175.426 174.900 0.043 0.000 0.977 155 G CA 1.169 46.289 45.100 0.033 0.000 0.641 155 G HN 1.313 nan 8.290 nan 0.000 0.533 156 V N -3.060 116.856 119.914 0.003 0.000 3.182 156 V HA 0.946 5.066 4.120 0.000 0.000 0.311 156 V C 0.043 175.996 176.094 -0.234 0.000 1.221 156 V CA -1.391 60.890 62.300 -0.032 0.000 1.060 156 V CB 1.965 33.815 31.823 0.046 0.000 1.164 156 V HN 0.713 nan 8.190 nan 0.000 0.466 157 L N 0.776 121.751 121.223 -0.413 0.000 2.329 157 L HA 0.815 5.155 4.340 0.000 0.000 0.279 157 L C -0.593 176.163 176.870 -0.189 0.000 1.014 157 L CA -0.137 54.404 54.840 -0.497 0.000 0.814 157 L CB 1.677 43.101 42.059 -1.057 0.000 1.257 157 L HN 0.660 nan 8.230 nan 0.000 0.424 158 V N 3.464 123.159 119.914 -0.364 0.000 2.604 158 V HA 0.876 4.996 4.120 0.000 0.000 0.305 158 V C 0.232 176.069 176.094 -0.429 0.000 1.043 158 V CA -0.435 61.622 62.300 -0.405 0.000 0.888 158 V CB 1.635 33.073 31.823 -0.641 0.000 0.995 158 V HN 0.880 nan 8.190 nan 0.000 0.429 159 G N 1.868 110.591 108.800 -0.128 0.000 2.617 159 G HA2 0.680 4.640 3.960 0.000 0.000 0.306 159 G HA3 0.680 4.640 3.960 0.000 0.000 0.306 159 G C -1.638 173.254 174.900 -0.014 0.000 1.360 159 G CA -0.430 44.642 45.100 -0.046 0.000 0.983 159 G HN 0.549 nan 8.290 nan 0.000 0.496 160 D N 0.925 121.347 120.400 0.036 0.000 2.350 160 D HA 0.583 5.223 4.640 0.000 0.000 0.245 160 D C -0.199 176.120 176.300 0.030 0.000 1.036 160 D CA -0.028 54.016 54.000 0.073 0.000 0.848 160 D CB 2.542 43.423 40.800 0.136 0.000 1.307 160 D HN 0.272 nan 8.370 nan 0.000 0.469 161 I N 0.700 121.279 120.570 0.015 0.000 2.571 161 I HA 0.198 4.368 4.170 0.000 0.000 0.289 161 I C -0.153 175.951 176.117 -0.022 0.000 1.115 161 I CA -0.824 60.420 61.300 -0.094 0.000 1.045 161 I CB 2.255 40.043 38.000 -0.354 0.000 1.238 161 I HN -0.082 nan 8.210 nan 0.000 0.424 162 K N 5.032 125.411 120.400 -0.034 0.000 2.219 162 K HA 0.303 4.623 4.320 0.000 0.000 0.280 162 K C -0.479 176.139 176.600 0.029 0.000 1.104 162 K CA -0.461 55.842 56.287 0.026 0.000 0.925 162 K CB 0.275 32.785 32.500 0.018 0.000 1.261 162 K HN 0.399 nan 8.250 nan 0.000 0.445 163 H N 2.275 121.359 119.070 0.023 0.000 2.508 163 H HA 0.426 4.982 4.556 0.000 0.000 0.344 163 H C -0.573 174.864 175.328 0.182 0.000 1.192 163 H CA -0.391 55.676 56.048 0.031 0.000 1.290 163 H CB 1.114 30.795 29.762 -0.136 0.000 1.571 163 H HN 0.313 nan 8.280 nan 0.000 0.555 164 K N 2.580 123.317 120.400 0.562 0.000 2.443 164 K HA 0.346 4.666 4.320 0.000 0.000 0.252 164 K C -0.829 175.961 176.600 0.317 0.000 0.933 164 K CA -0.703 55.803 56.287 0.364 0.000 0.792 164 K CB 2.451 35.084 32.500 0.220 0.000 1.185 164 K HN 0.308 nan 8.250 nan 0.000 0.425 165 L N 3.496 124.786 121.223 0.111 0.000 2.290 165 L HA 0.282 4.622 4.340 0.000 0.000 0.284 165 L C -0.265 176.600 176.870 -0.008 0.000 1.078 165 L CA -0.914 53.817 54.840 -0.181 0.000 0.815 165 L CB 0.647 42.481 42.059 -0.375 0.000 1.162 165 L HN 0.395 nan 8.230 nan 0.000 0.435 166 L N 5.301 126.484 121.223 -0.067 0.000 2.367 166 L HA 0.371 4.711 4.340 0.000 0.000 0.275 166 L C -0.522 176.193 176.870 -0.258 0.000 1.129 166 L CA 0.404 55.087 54.840 -0.261 0.000 0.839 166 L CB 0.520 42.495 42.059 -0.139 0.000 1.133 166 L HN 0.391 nan 8.230 nan 0.000 0.453 167 L N 3.857 124.897 121.223 -0.305 0.000 2.344 167 L HA 0.449 4.789 4.340 0.000 0.000 0.272 167 L C 0.408 177.168 176.870 -0.183 0.000 1.035 167 L CA -0.920 53.776 54.840 -0.239 0.000 0.807 167 L CB 1.110 43.008 42.059 -0.268 0.000 1.237 167 L HN 0.593 nan 8.230 nan 0.000 0.442 168 E N 0.868 120.982 120.200 -0.144 0.000 2.529 168 E HA 0.085 4.435 4.350 0.000 0.000 0.259 168 E C 0.827 177.370 176.600 -0.095 0.000 0.966 168 E CA 1.136 57.476 56.400 -0.101 0.000 0.937 168 E CB 0.390 30.042 29.700 -0.081 0.000 0.923 168 E HN 0.870 nan 8.360 nan 0.000 0.468 169 G N 2.349 111.104 108.800 -0.074 0.000 2.217 169 G HA2 -0.304 3.656 3.960 0.000 0.000 0.246 169 G HA3 -0.304 3.656 3.960 0.000 0.000 0.246 169 G C 0.875 175.732 174.900 -0.072 0.000 0.990 169 G CA 0.101 45.163 45.100 -0.063 0.000 0.627 169 G HN 1.256 nan 8.290 nan 0.000 0.522 170 G N -1.196 107.537 108.800 -0.111 0.000 2.218 170 G HA2 0.255 4.215 3.960 0.000 0.000 0.216 170 G HA3 0.255 4.215 3.960 0.000 0.000 0.216 170 G C 1.487 176.276 174.900 -0.186 0.000 0.994 170 G CA 0.972 45.998 45.100 -0.124 0.000 0.637 170 G HN 2.064 nan 8.290 nan 0.000 0.505 171 G N -0.785 107.911 108.800 -0.173 0.000 2.588 171 G HA2 0.587 4.547 3.960 0.000 0.000 0.278 171 G HA3 0.587 4.547 3.960 0.000 0.000 0.278 171 G C -0.466 174.227 174.900 -0.345 0.000 1.307 171 G CA -0.153 44.868 45.100 -0.132 0.000 1.016 171 G HN 0.528 nan 8.290 nan 0.000 0.503 172 H N -2.292 116.811 119.070 0.056 0.000 2.797 172 H HA 0.536 5.092 4.556 -0.000 0.000 0.372 172 H C -0.905 174.568 175.328 0.243 0.000 1.168 172 H CA -0.538 55.564 56.048 0.090 0.000 1.163 172 H CB 2.000 31.820 29.762 0.096 0.000 1.778 172 H HN 0.525 nan 8.280 nan 0.000 0.551 173 H N 1.065 120.234 119.070 0.165 0.000 2.744 173 H HA 0.341 4.897 4.556 -0.000 0.000 0.339 173 H C -0.362 175.063 175.328 0.161 0.000 1.004 173 H CA -0.881 55.252 56.048 0.142 0.000 1.257 173 H CB 1.366 31.202 29.762 0.124 0.000 1.552 173 H HN 0.366 nan 8.280 nan 0.000 0.522 174 R N 2.056 122.662 120.500 0.177 0.000 2.543 174 R HA 0.317 4.657 4.340 0.000 0.000 0.277 174 R C -0.832 175.544 176.300 0.127 0.000 1.074 174 R CA -0.261 55.929 56.100 0.149 0.000 1.076 174 R CB 0.893 31.247 30.300 0.090 0.000 0.993 174 R HN 0.199 nan 8.270 nan 0.000 0.459 175 V N 3.120 123.133 119.914 0.165 0.000 2.567 175 V HA 0.143 4.263 4.120 0.000 0.000 0.298 175 V C -0.929 175.312 176.094 0.246 0.000 1.047 175 V CA -0.957 61.380 62.300 0.062 0.000 0.880 175 V CB 1.944 33.770 31.823 0.005 0.000 1.009 175 V HN 0.718 nan 8.190 nan 0.000 0.429 176 D N 4.028 124.511 120.400 0.139 0.000 2.198 176 D HA 0.529 5.169 4.640 0.000 0.000 0.245 176 D C -0.884 175.560 176.300 0.241 0.000 1.079 176 D CA 0.011 54.130 54.000 0.199 0.000 0.854 176 D CB 1.899 42.759 40.800 0.099 0.000 1.148 176 D HN 0.216 nan 8.370 nan 0.000 0.456 177 F N 1.451 121.382 119.950 -0.032 0.000 2.458 177 F HA 0.344 4.871 4.527 0.000 0.000 0.336 177 F C 0.733 176.502 175.800 -0.052 0.000 1.114 177 F CA -0.827 57.139 58.000 -0.058 0.000 0.987 177 F CB 1.533 40.483 39.000 -0.084 0.000 1.130 177 F HN -0.022 nan 8.300 nan 0.000 0.458 178 K N 1.810 122.258 120.400 0.079 0.000 2.376 178 K HA 0.653 4.973 4.320 0.000 0.000 0.257 178 K C -1.267 175.303 176.600 -0.051 0.000 0.939 178 K CA -0.362 55.938 56.287 0.022 0.000 0.809 178 K CB 1.395 33.902 32.500 0.012 0.000 1.121 178 K HN 0.697 nan 8.250 nan 0.000 0.425 179 T N 4.404 118.884 114.554 -0.124 0.000 2.841 179 T HA 0.487 4.837 4.350 0.000 0.000 0.283 179 T C -0.346 174.136 174.700 -0.362 0.000 1.000 179 T CA -0.623 61.289 62.100 -0.313 0.000 0.977 179 T CB 0.804 69.302 68.868 -0.617 0.000 0.979 179 T HN 0.426 nan 8.240 nan 0.000 0.446 180 I N 3.095 123.486 120.570 -0.298 0.000 2.362 180 I HA 0.397 4.567 4.170 0.000 0.000 0.289 180 I C -1.089 174.944 176.117 -0.140 0.000 0.994 180 I CA -0.979 60.214 61.300 -0.179 0.000 1.158 180 I CB 1.075 39.042 38.000 -0.055 0.000 1.315 180 I HN 0.598 nan 8.210 nan 0.000 0.451 181 Y N 5.188 125.573 120.300 0.141 0.000 2.341 181 Y HA 0.562 5.112 4.550 0.000 0.000 0.337 181 Y C 0.085 176.178 175.900 0.322 0.000 1.014 181 Y CA -0.781 57.518 58.100 0.333 0.000 1.111 181 Y CB 1.327 39.999 38.460 0.353 0.000 1.194 181 Y HN 0.360 nan 8.280 nan 0.000 0.462 182 R N 2.239 123.057 120.500 0.531 0.000 2.422 182 R HA 0.659 4.999 4.340 0.000 0.000 0.307 182 R C -0.661 175.827 176.300 0.312 0.000 1.004 182 R CA -0.815 55.508 56.100 0.371 0.000 0.882 182 R CB 1.511 31.934 30.300 0.204 0.000 1.164 182 R HN 0.792 nan 8.270 nan 0.000 0.489 183 A N 2.308 125.234 122.820 0.176 0.000 2.445 183 A HA 0.113 4.433 4.320 0.000 0.000 0.242 183 A C 0.430 177.979 177.584 -0.058 0.000 1.075 183 A CA -0.107 51.849 52.037 -0.135 0.000 0.777 183 A CB 0.359 18.995 19.000 -0.607 0.000 1.013 183 A HN 0.750 nan 8.150 nan 0.000 0.493 184 K N 0.551 120.901 120.400 -0.083 0.000 2.469 184 K HA 0.080 4.400 4.320 0.000 0.000 0.201 184 K C 0.159 176.717 176.600 -0.070 0.000 1.028 184 K CA 0.446 56.699 56.287 -0.056 0.000 1.170 184 K CB -0.143 32.324 32.500 -0.054 0.000 0.874 184 K HN 0.760 nan 8.250 nan 0.000 0.507 185 K N -1.785 118.553 120.400 -0.102 0.000 2.571 185 K HA 0.521 4.841 4.320 0.000 0.000 0.289 185 K C -1.474 175.067 176.600 -0.099 0.000 1.028 185 K CA -1.076 55.160 56.287 -0.084 0.000 0.895 185 K CB 1.036 33.488 32.500 -0.080 0.000 1.534 185 K HN -0.134 nan 8.250 nan 0.000 0.421 186 A N 1.185 123.964 122.820 -0.067 0.000 2.451 186 A HA 0.457 4.777 4.320 0.000 0.000 0.266 186 A C 0.210 177.741 177.584 -0.087 0.000 1.119 186 A CA -0.232 51.771 52.037 -0.058 0.000 0.786 186 A CB -0.435 18.547 19.000 -0.030 0.000 1.061 186 A HN 0.727 nan 8.150 nan 0.000 0.503 187 V N 0.165 120.015 119.914 -0.107 0.000 3.046 187 V HA 0.759 4.879 4.120 0.000 0.000 0.316 187 V C -0.147 175.914 176.094 -0.055 0.000 1.104 187 V CA -1.425 60.799 62.300 -0.127 0.000 1.006 187 V CB 1.546 33.201 31.823 -0.280 0.000 1.058 187 V HN 0.810 nan 8.190 nan 0.000 0.440 188 K N 2.424 122.794 120.400 -0.051 0.000 2.412 188 K HA 0.370 4.690 4.320 0.000 0.000 0.284 188 K C -0.649 175.958 176.600 0.012 0.000 1.046 188 K CA 0.158 56.435 56.287 -0.017 0.000 0.999 188 K CB -0.446 32.040 32.500 -0.024 0.000 0.941 188 K HN 0.760 nan 8.250 nan 0.000 0.474 189 L N 7.813 129.060 121.223 0.040 0.000 2.326 189 L HA 0.415 4.755 4.340 0.000 0.000 0.278 189 L C -1.693 175.203 176.870 0.044 0.000 1.092 189 L CA -2.046 52.833 54.840 0.065 0.000 0.810 189 L CB 1.116 43.208 42.059 0.055 0.000 1.153 189 L HN 0.691 nan 8.230 nan 0.000 0.439 190 P HA 0.171 nan 4.420 nan 0.000 0.281 190 P C -1.055 176.319 177.300 0.124 0.000 1.249 190 P CA -0.642 62.505 63.100 0.078 0.000 0.810 190 P CB 1.152 32.909 31.700 0.096 0.000 1.008 191 D N 0.638 121.116 120.400 0.130 0.000 2.363 191 D HA 0.030 4.670 4.640 0.000 0.000 0.240 191 D C 0.293 176.716 176.300 0.206 0.000 1.236 191 D CA 0.445 54.510 54.000 0.108 0.000 0.927 191 D CB 0.025 40.799 40.800 -0.043 0.000 1.150 191 D HN 0.399 nan 8.370 nan 0.000 0.458 192 Y N -0.262 120.137 120.300 0.165 0.000 2.578 192 Y HA 0.266 4.816 4.550 0.000 0.000 0.339 192 Y C 0.722 176.689 175.900 0.112 0.000 1.231 192 Y CA -0.142 58.004 58.100 0.078 0.000 1.461 192 Y CB 0.233 38.681 38.460 -0.021 0.000 1.323 192 Y HN 0.413 nan 8.280 nan 0.000 0.590 193 H N 0.332 119.304 119.070 -0.162 0.000 2.883 193 H HA 0.526 5.082 4.556 0.000 0.000 0.277 193 H C -2.201 172.695 175.328 -0.721 0.000 1.451 193 H CA -1.665 54.181 56.048 -0.338 0.000 1.157 193 H CB 0.696 30.407 29.762 -0.084 0.000 1.851 193 H HN 0.635 nan 8.280 nan 0.000 0.566 194 F N -0.062 119.953 119.950 0.109 0.000 2.551 194 F HA 0.549 5.076 4.527 0.000 0.000 0.316 194 F C -0.271 175.514 175.800 -0.024 0.000 1.089 194 F CA -1.021 56.984 58.000 0.009 0.000 0.915 194 F CB 2.535 41.560 39.000 0.043 0.000 1.186 194 F HN 0.255 nan 8.300 nan 0.000 0.456 195 V N 2.305 122.276 119.914 0.095 0.000 2.407 195 V HA 0.293 4.413 4.120 0.000 0.000 0.291 195 V C -0.948 175.181 176.094 0.058 0.000 1.018 195 V CA -0.900 61.420 62.300 0.034 0.000 0.842 195 V CB 1.498 33.312 31.823 -0.015 0.000 0.996 195 V HN 0.591 nan 8.190 nan 0.000 0.426 196 D N 5.136 125.553 120.400 0.027 0.000 2.295 196 D HA 0.346 4.986 4.640 0.000 0.000 0.248 196 D C -0.063 176.250 176.300 0.022 0.000 1.154 196 D CA 0.239 54.230 54.000 -0.015 0.000 0.857 196 D CB 0.744 41.530 40.800 -0.023 0.000 1.117 196 D HN 0.813 nan 8.370 nan 0.000 0.468 197 H N -0.385 118.642 119.070 -0.072 0.000 2.946 197 H HA 0.678 5.234 4.556 0.000 0.000 0.365 197 H C -0.866 174.450 175.328 -0.019 0.000 1.197 197 H CA -1.051 54.960 56.048 -0.062 0.000 1.131 197 H CB 1.916 31.615 29.762 -0.104 0.000 1.849 197 H HN 0.228 nan 8.280 nan 0.000 0.555 198 R N 1.608 122.196 120.500 0.148 0.000 2.538 198 R HA 0.526 4.866 4.340 0.000 0.000 0.292 198 R C -1.117 175.314 176.300 0.217 0.000 1.008 198 R CA -0.711 55.480 56.100 0.152 0.000 0.896 198 R CB 2.404 32.788 30.300 0.141 0.000 1.187 198 R HN 0.613 nan 8.270 nan 0.000 0.440 199 I N 1.980 122.713 120.570 0.273 0.000 2.545 199 I HA 0.388 4.558 4.170 0.000 0.000 0.292 199 I C -1.030 175.277 176.117 0.317 0.000 1.040 199 I CA -0.487 60.970 61.300 0.261 0.000 1.068 199 I CB 1.871 40.011 38.000 0.234 0.000 1.251 199 I HN 0.687 nan 8.210 nan 0.000 0.424 200 E N 7.324 127.714 120.200 0.316 0.000 2.331 200 E HA 0.407 4.757 4.350 0.000 0.000 0.275 200 E C -1.222 175.552 176.600 0.290 0.000 0.895 200 E CA -0.794 55.784 56.400 0.298 0.000 0.753 200 E CB 2.745 32.603 29.700 0.262 0.000 1.216 200 E HN 0.470 nan 8.360 nan 0.000 0.434 201 I N 3.568 124.299 120.570 0.269 0.000 2.347 201 I HA 0.007 4.177 4.170 0.000 0.000 0.294 201 I C 1.297 177.521 176.117 0.179 0.000 1.090 201 I CA -0.017 61.430 61.300 0.244 0.000 1.314 201 I CB 0.344 38.510 38.000 0.277 0.000 1.423 201 I HN 0.534 nan 8.210 nan 0.000 0.503 202 L N 5.175 126.482 121.223 0.140 0.000 2.141 202 L HA -0.049 4.291 4.340 0.000 0.000 0.209 202 L C 0.716 177.598 176.870 0.020 0.000 1.094 202 L CA 1.080 55.961 54.840 0.068 0.000 0.763 202 L CB -0.381 41.702 42.059 0.040 0.000 0.908 202 L HN 0.677 nan 8.230 nan 0.000 0.437 203 N N -1.572 117.135 118.700 0.013 0.000 2.859 203 N HA 0.271 5.011 4.740 0.000 0.000 0.250 203 N C -1.395 174.056 175.510 -0.099 0.000 1.341 203 N CA -0.619 52.374 53.050 -0.094 0.000 0.881 203 N CB 1.245 39.658 38.487 -0.123 0.000 1.516 203 N HN 0.183 nan 8.380 nan 0.000 0.503 204 H N -1.784 117.123 119.070 -0.271 0.000 3.037 204 H HA 0.530 5.086 4.556 0.000 0.000 0.355 204 H C -1.135 173.948 175.328 -0.409 0.000 1.263 204 H CA -0.926 54.857 56.048 -0.441 0.000 1.129 204 H CB 0.821 30.038 29.762 -0.907 0.000 1.861 204 H HN 0.447 nan 8.280 nan 0.000 0.546 205 D N 0.727 120.968 120.400 -0.266 0.000 2.478 205 D HA 0.194 4.834 4.640 0.000 0.000 0.269 205 D C 1.501 177.715 176.300 -0.144 0.000 1.232 205 D CA -0.095 53.779 54.000 -0.210 0.000 1.059 205 D CB 0.236 40.957 40.800 -0.132 0.000 1.104 205 D HN 0.822 nan 8.370 nan 0.000 0.566 206 K N -0.152 120.193 120.400 -0.091 0.000 2.044 206 K HA -0.156 4.165 4.320 0.000 0.000 0.210 206 K C 1.428 178.034 176.600 0.010 0.000 1.049 206 K CA 2.156 58.425 56.287 -0.031 0.000 0.927 206 K CB -1.035 31.453 32.500 -0.022 0.000 0.713 206 K HN 0.599 nan 8.250 nan 0.000 0.443 207 D N -2.077 118.330 120.400 0.012 0.000 2.363 207 D HA 0.189 4.829 4.640 0.000 0.000 0.214 207 D C -0.730 175.668 176.300 0.163 0.000 1.093 207 D CA -0.324 53.723 54.000 0.078 0.000 0.837 207 D CB -0.065 40.749 40.800 0.023 0.000 0.948 207 D HN 0.503 nan 8.370 nan 0.000 0.507 208 Y N -0.231 120.009 120.300 -0.099 0.000 4.177 208 Y HA -0.295 4.255 4.550 0.000 0.000 0.227 208 Y C 1.377 177.182 175.900 -0.158 0.000 1.154 208 Y CA 0.077 58.048 58.100 -0.215 0.000 1.887 208 Y CB -2.198 36.049 38.460 -0.355 0.000 1.594 208 Y HN 0.099 nan 8.280 nan 0.000 0.668 209 N N 0.699 119.406 118.700 0.012 0.000 2.309 209 N HA -0.047 4.693 4.740 0.000 0.000 0.182 209 N C 0.305 175.816 175.510 0.001 0.000 1.018 209 N CA 1.304 54.371 53.050 0.028 0.000 0.876 209 N CB 0.115 38.614 38.487 0.020 0.000 0.972 209 N HN 0.470 nan 8.380 nan 0.000 0.434 210 K N 0.611 120.977 120.400 -0.057 0.000 2.507 210 K HA 0.508 4.828 4.320 0.000 0.000 0.252 210 K C -1.288 175.236 176.600 -0.125 0.000 0.943 210 K CA -0.400 55.845 56.287 -0.070 0.000 0.808 210 K CB 2.954 35.417 32.500 -0.062 0.000 1.142 210 K HN -0.290 nan 8.250 nan 0.000 0.426 211 V N 1.652 121.492 119.914 -0.123 0.000 2.841 211 V HA 0.402 4.522 4.120 0.000 0.000 0.310 211 V C -0.658 175.406 176.094 -0.049 0.000 1.090 211 V CA -0.778 61.437 62.300 -0.140 0.000 0.930 211 V CB 2.465 34.079 31.823 -0.348 0.000 1.014 211 V HN 0.742 nan 8.190 nan 0.000 0.425 212 T N 3.206 117.757 114.554 -0.006 0.000 2.792 212 T HA 0.637 4.987 4.350 0.000 0.000 0.280 212 T C -0.534 174.233 174.700 0.112 0.000 0.990 212 T CA -0.356 61.767 62.100 0.038 0.000 0.960 212 T CB 1.595 70.475 68.868 0.020 0.000 0.939 212 T HN 0.365 nan 8.240 nan 0.000 0.439 213 V N 3.863 123.869 119.914 0.153 0.000 2.547 213 V HA 0.564 4.684 4.120 0.000 0.000 0.299 213 V C -1.092 175.145 176.094 0.237 0.000 1.040 213 V CA -0.867 61.571 62.300 0.230 0.000 0.913 213 V CB 1.597 33.596 31.823 0.293 0.000 0.992 213 V HN 0.845 nan 8.190 nan 0.000 0.449 214 Y N 3.054 123.422 120.300 0.112 0.000 2.442 214 Y HA 0.648 5.198 4.550 0.000 0.000 0.344 214 Y C -0.440 175.513 175.900 0.088 0.000 0.976 214 Y CA -0.549 57.594 58.100 0.073 0.000 1.040 214 Y CB 1.715 40.212 38.460 0.062 0.000 1.228 214 Y HN 0.683 nan 8.280 nan 0.000 0.451 215 E N 3.451 123.257 120.200 -0.656 0.000 2.314 215 E HA 0.468 4.818 4.350 0.000 0.000 0.272 215 E C -1.794 174.421 176.600 -0.642 0.000 0.884 215 E CA -0.537 55.604 56.400 -0.433 0.000 0.753 215 E CB 2.231 31.815 29.700 -0.194 0.000 1.213 215 E HN 0.599 nan 8.360 nan 0.000 0.432 216 S N 1.547 117.075 115.700 -0.288 0.000 2.521 216 S HA 0.845 5.315 4.470 0.000 0.000 0.295 216 S C -1.625 172.966 174.600 -0.015 0.000 1.098 216 S CA -0.238 57.876 58.200 -0.143 0.000 0.999 216 S CB 1.354 64.564 63.200 0.016 0.000 1.034 216 S HN 0.594 nan 8.310 nan 0.000 0.483 217 A N 2.981 125.800 122.820 -0.003 0.000 2.488 217 A HA 0.780 5.100 4.320 0.000 0.000 0.298 217 A C -1.276 176.310 177.584 0.003 0.000 1.044 217 A CA -0.633 51.414 52.037 0.015 0.000 0.693 217 A CB 1.657 20.643 19.000 -0.024 0.000 1.272 217 A HN 1.337 nan 8.150 nan 0.000 0.402 218 V N 1.844 121.748 119.914 -0.018 0.000 2.686 218 V HA 0.823 4.943 4.120 0.000 0.000 0.306 218 V C -0.006 176.010 176.094 -0.131 0.000 1.065 218 V CA 0.131 62.396 62.300 -0.059 0.000 0.894 218 V CB 1.553 33.362 31.823 -0.024 0.000 1.004 218 V HN 2.003 nan 8.190 nan 0.000 0.424 219 A N 7.025 129.660 122.820 -0.308 0.000 2.293 219 A HA 1.024 5.344 4.320 0.000 0.000 0.302 219 A C -0.043 177.376 177.584 -0.276 0.000 1.119 219 A CA -0.392 51.389 52.037 -0.427 0.000 0.823 219 A CB 0.781 19.009 19.000 -1.286 0.000 1.097 219 A HN 1.267 nan 8.150 nan 0.000 0.491 220 R N -0.069 120.355 120.500 -0.126 0.000 2.728 220 R HA 0.544 4.884 4.340 0.000 0.000 0.274 220 R C -1.709 174.652 176.300 0.100 0.000 1.030 220 R CA -0.852 55.199 56.100 -0.082 0.000 0.876 220 R CB 0.416 30.727 30.300 0.019 0.000 1.259 220 R HN 0.469 nan 8.270 nan 0.000 0.468 221 Y N 0.000 120.399 120.300 0.165 0.000 2.660 221 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 221 Y CA 0.000 58.243 58.100 0.239 0.000 1.940 221 Y CB 0.000 38.510 38.460 0.083 0.000 1.050 221 Y HN 0.000 nan 8.280 nan 0.000 0.758