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 2zwk_1_A DATA FIRST_RESID 6 DATA SEQUENCE FFDELKIDNK VDIIGNNVRG ELPNIWLQYG QFKLKASGGD GTYSWYSENT DATA SEQUENCE SIATVDASGK VTLNGKGSVV IKATSGDKQT VSYTIKAPSY MIKVDKQAYY DATA SEQUENCE ADAMSIcKNL LPSTQTVLSD IYDSWGAANK YSHYSSMNSI TAWIKQTSSE DATA SEQUENCE QRSGVSSTYN LITQNPLPGV NVNTPNVYAV cVE 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 F HA 0.000 nan 4.527 nan 0.000 0.279 6 F C 0.000 175.749 175.800 -0.085 0.000 0.967 6 F CA 0.000 57.868 58.000 -0.219 0.000 1.383 6 F CB 0.000 38.902 39.000 -0.164 0.000 1.145 7 F N 2.423 122.337 119.950 -0.060 0.000 2.485 7 F HA 0.422 4.949 4.527 -0.000 0.000 0.327 7 F C 0.996 176.821 175.800 0.043 0.000 1.203 7 F CA -0.467 57.522 58.000 -0.018 0.000 1.295 7 F CB 0.213 39.143 39.000 -0.115 0.000 1.191 7 F HN 0.013 nan 8.300 nan 0.000 0.588 8 D N 0.269 120.839 120.400 0.284 0.000 2.268 8 D HA 0.117 4.757 4.640 -0.000 0.000 0.249 8 D C -0.270 176.094 176.300 0.107 0.000 1.008 8 D CA -0.434 53.663 54.000 0.163 0.000 0.939 8 D CB 0.975 41.861 40.800 0.143 0.000 1.170 8 D HN 0.358 nan 8.370 nan 0.000 0.468 9 E N 0.566 120.815 120.200 0.082 0.000 2.508 9 E HA -0.059 4.291 4.350 -0.000 0.000 0.266 9 E C -0.145 176.486 176.600 0.051 0.000 1.010 9 E CA 0.181 56.615 56.400 0.058 0.000 0.955 9 E CB 0.715 30.444 29.700 0.047 0.000 0.946 9 E HN 0.259 nan 8.360 nan 0.000 0.454 10 L N 2.641 123.885 121.223 0.035 0.000 2.416 10 L HA 0.426 4.766 4.340 -0.000 0.000 0.263 10 L C -0.753 176.121 176.870 0.007 0.000 1.065 10 L CA -0.004 54.852 54.840 0.027 0.000 0.798 10 L CB 0.780 42.847 42.059 0.013 0.000 1.267 10 L HN 0.596 nan 8.230 nan 0.000 0.467 11 K N 2.022 122.405 120.400 -0.028 0.000 2.707 11 K HA 0.284 4.604 4.320 -0.000 0.000 0.275 11 K C -1.828 174.748 176.600 -0.040 0.000 1.060 11 K CA -0.560 55.717 56.287 -0.017 0.000 0.969 11 K CB -0.213 32.296 32.500 0.015 0.000 1.379 11 K HN 0.474 nan 8.250 nan 0.000 0.409 12 I N 2.591 123.174 120.570 0.021 0.000 2.312 12 I HA 0.050 4.220 4.170 -0.000 0.000 0.291 12 I C 0.120 176.321 176.117 0.141 0.000 1.031 12 I CA -0.242 61.115 61.300 0.096 0.000 1.293 12 I CB 0.917 39.055 38.000 0.230 0.000 1.403 12 I HN 0.596 nan 8.210 nan 0.000 0.484 13 D N 5.221 125.679 120.400 0.096 0.000 2.533 13 D HA -0.107 4.533 4.640 -0.000 0.000 0.236 13 D C 0.948 177.337 176.300 0.148 0.000 1.137 13 D CA 0.678 54.730 54.000 0.087 0.000 0.867 13 D CB 0.639 41.467 40.800 0.047 0.000 1.170 13 D HN 0.511 nan 8.370 nan 0.000 0.474 14 N N 2.861 121.645 118.700 0.139 0.000 2.006 14 N HA -0.158 4.582 4.740 -0.000 0.000 0.196 14 N C -0.064 175.543 175.510 0.161 0.000 1.057 14 N CA 1.225 54.379 53.050 0.174 0.000 0.853 14 N CB 0.034 38.567 38.487 0.076 0.000 1.051 14 N HN 0.399 nan 8.380 nan 0.000 0.423 15 K N 0.284 120.722 120.400 0.064 0.000 2.559 15 K HA 0.041 4.361 4.320 -0.000 0.000 0.279 15 K C -0.483 176.115 176.600 -0.003 0.000 0.967 15 K CA 0.008 56.304 56.287 0.014 0.000 1.000 15 K CB 0.570 33.066 32.500 -0.008 0.000 0.890 15 K HN 0.122 nan 8.250 nan 0.000 0.501 16 V N -1.429 118.450 119.914 -0.058 0.000 2.815 16 V HA 0.353 4.473 4.120 -0.000 0.000 0.314 16 V C -0.425 175.617 176.094 -0.087 0.000 1.064 16 V CA -1.168 61.078 62.300 -0.089 0.000 0.952 16 V CB 1.911 33.627 31.823 -0.177 0.000 1.020 16 V HN 0.633 nan 8.190 nan 0.000 0.439 17 D N 2.184 122.550 120.400 -0.056 0.000 2.256 17 D HA 0.366 5.006 4.640 -0.000 0.000 0.250 17 D C -0.426 175.852 176.300 -0.038 0.000 1.093 17 D CA -0.531 53.434 54.000 -0.059 0.000 0.882 17 D CB 1.261 42.022 40.800 -0.065 0.000 1.185 17 D HN 0.483 nan 8.370 nan 0.000 0.437 18 I N 6.619 127.146 120.570 -0.072 0.000 2.313 18 I HA 0.026 4.196 4.170 -0.000 0.000 0.286 18 I C 1.601 177.693 176.117 -0.041 0.000 1.091 18 I CA -0.565 60.697 61.300 -0.062 0.000 1.216 18 I CB 0.463 38.375 38.000 -0.146 0.000 1.434 18 I HN 0.453 nan 8.210 nan 0.000 0.487 19 I N 4.370 124.927 120.570 -0.021 0.000 2.161 19 I HA -0.306 3.864 4.170 -0.000 0.000 0.246 19 I C 2.427 178.403 176.117 -0.235 0.000 1.048 19 I CA 2.033 63.258 61.300 -0.125 0.000 1.314 19 I CB -1.253 36.661 38.000 -0.144 0.000 1.014 19 I HN 0.614 nan 8.210 nan 0.000 0.418 20 G N 0.715 109.340 108.800 -0.290 0.000 2.625 20 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.214 20 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.214 20 G C 0.585 175.419 174.900 -0.109 0.000 1.132 20 G CA 1.018 45.933 45.100 -0.309 0.000 0.782 20 G HN 0.732 nan 8.290 nan 0.000 0.538 21 N N -2.448 116.200 118.700 -0.087 0.000 2.425 21 N HA -0.044 4.696 4.740 -0.000 0.000 0.237 21 N C 0.260 175.729 175.510 -0.068 0.000 1.406 21 N CA -0.365 52.641 53.050 -0.073 0.000 1.198 21 N CB -1.202 37.240 38.487 -0.075 0.000 1.331 21 N HN -0.081 nan 8.380 nan 0.000 0.550 22 N N -0.307 118.350 118.700 -0.071 0.000 2.639 22 N HA -0.162 4.578 4.740 -0.000 0.000 0.247 22 N C -0.957 174.517 175.510 -0.059 0.000 1.113 22 N CA 1.012 54.026 53.050 -0.061 0.000 0.740 22 N CB -0.653 37.805 38.487 -0.049 0.000 1.032 22 N HN 0.386 nan 8.380 nan 0.000 0.547 23 V N 1.527 121.398 119.914 -0.072 0.000 2.333 23 V HA 0.203 4.323 4.120 -0.000 0.000 0.274 23 V C 0.834 176.874 176.094 -0.089 0.000 1.028 23 V CA -0.581 61.675 62.300 -0.075 0.000 0.851 23 V CB 1.596 33.368 31.823 -0.084 0.000 1.000 23 V HN 0.028 nan 8.190 nan 0.000 0.456 24 R N 3.458 123.915 120.500 -0.072 0.000 2.298 24 R HA 0.687 5.027 4.340 -0.000 0.000 0.310 24 R C 0.442 176.697 176.300 -0.076 0.000 1.068 24 R CA 0.278 56.335 56.100 -0.072 0.000 0.957 24 R CB 1.419 31.689 30.300 -0.050 0.000 1.003 24 R HN 0.942 nan 8.270 nan 0.000 0.454 25 G N 1.559 110.302 108.800 -0.094 0.000 2.450 25 G HA2 0.129 4.089 3.960 -0.000 0.000 0.273 25 G HA3 0.129 4.089 3.960 -0.000 0.000 0.273 25 G C -1.451 173.383 174.900 -0.109 0.000 1.221 25 G CA -0.632 44.413 45.100 -0.092 0.000 0.900 25 G HN 0.499 nan 8.290 nan 0.000 0.483 26 E N -0.024 120.109 120.200 -0.112 0.000 2.212 26 E HA 0.604 4.954 4.350 -0.000 0.000 0.270 26 E C -0.278 176.207 176.600 -0.192 0.000 0.956 26 E CA -0.883 55.448 56.400 -0.116 0.000 0.825 26 E CB 2.040 31.701 29.700 -0.066 0.000 1.167 26 E HN 0.390 nan 8.360 nan 0.000 0.400 27 L N 2.418 123.499 121.223 -0.237 0.000 2.615 27 L HA 0.031 4.371 4.340 -0.000 0.000 0.284 27 L C -1.874 174.922 176.870 -0.123 0.000 1.237 27 L CA -0.778 53.875 54.840 -0.313 0.000 0.905 27 L CB -0.125 41.754 42.059 -0.300 0.000 1.149 27 L HN 0.519 nan 8.230 nan 0.000 0.499 28 P HA 0.139 nan 4.420 nan 0.000 0.275 28 P C 0.300 177.734 177.300 0.223 0.000 1.228 28 P CA -0.335 62.794 63.100 0.049 0.000 0.786 28 P CB 0.567 32.270 31.700 0.004 0.000 0.927 29 N N 0.472 119.220 118.700 0.080 0.000 2.289 29 N HA -0.082 4.658 4.740 -0.000 0.000 0.184 29 N C 0.623 176.026 175.510 -0.178 0.000 1.016 29 N CA 0.411 53.447 53.050 -0.024 0.000 0.872 29 N CB -0.146 38.317 38.487 -0.040 0.000 0.973 29 N HN 0.458 nan 8.380 nan 0.000 0.433 30 I N -2.479 118.040 120.570 -0.085 0.000 2.562 30 I HA 0.469 4.639 4.170 -0.000 0.000 0.301 30 I C -1.216 175.005 176.117 0.174 0.000 1.003 30 I CA -0.902 60.192 61.300 -0.344 0.000 1.127 30 I CB 1.139 38.880 38.000 -0.432 0.000 1.304 30 I HN -0.140 nan 8.210 nan 0.000 0.446 31 W N 5.200 126.309 121.300 -0.318 0.000 2.844 31 W HA 0.519 5.179 4.660 -0.000 0.000 0.340 31 W C -1.057 175.062 176.519 -0.666 0.000 1.093 31 W CA -1.375 55.713 57.345 -0.428 0.000 1.212 31 W CB 1.710 30.982 29.460 -0.315 0.000 1.422 31 W HN 0.439 nan 8.180 nan 0.000 0.515 32 L N 2.867 123.494 121.223 -0.993 0.000 2.259 32 L HA 0.391 4.731 4.340 -0.000 0.000 0.288 32 L C 0.576 177.084 176.870 -0.604 0.000 1.051 32 L CA -0.188 54.241 54.840 -0.685 0.000 0.824 32 L CB 0.712 42.307 42.059 -0.774 0.000 1.206 32 L HN 0.498 nan 8.230 nan 0.000 0.429 33 Q N 3.613 123.231 119.800 -0.303 0.000 2.352 33 Q HA -0.131 4.209 4.340 -0.000 0.000 0.326 33 Q C -0.485 175.327 176.000 -0.314 0.000 1.135 33 Q CA 1.113 56.713 55.803 -0.338 0.000 1.000 33 Q CB 0.135 28.698 28.738 -0.292 0.000 1.237 33 Q HN 0.796 nan 8.270 nan 0.000 0.409 34 Y N -1.243 118.857 120.300 -0.334 0.000 4.324 34 Y HA -0.305 4.245 4.550 -0.000 0.000 0.224 34 Y C 0.766 176.389 175.900 -0.461 0.000 1.113 34 Y CA 0.313 58.203 58.100 -0.350 0.000 1.887 34 Y CB -2.168 36.050 38.460 -0.402 0.000 1.602 34 Y HN 0.723 nan 8.280 nan 0.000 0.654 35 G N 0.296 108.773 108.800 -0.539 0.000 2.684 35 G HA2 0.454 4.414 3.960 -0.000 0.000 0.255 35 G HA3 0.454 4.414 3.960 -0.000 0.000 0.255 35 G C -0.290 174.642 174.900 0.054 0.000 1.219 35 G CA -0.388 44.273 45.100 -0.733 0.000 0.901 35 G HN 0.304 nan 8.290 nan 0.000 0.548 36 Q N -0.719 119.487 119.800 0.676 0.000 2.263 36 Q HA 0.417 4.757 4.340 -0.000 0.000 0.262 36 Q C -1.453 174.753 176.000 0.342 0.000 0.984 36 Q CA -0.507 55.535 55.803 0.399 0.000 0.813 36 Q CB 2.367 31.279 28.738 0.289 0.000 1.299 36 Q HN 0.610 nan 8.270 nan 0.000 0.428 37 F N -0.695 119.273 119.950 0.030 0.000 2.551 37 F HA 0.710 5.236 4.527 -0.000 0.000 0.316 37 F C -0.788 174.888 175.800 -0.207 0.000 1.089 37 F CA -1.169 56.764 58.000 -0.112 0.000 0.915 37 F CB 1.442 40.332 39.000 -0.183 0.000 1.186 37 F HN 0.152 nan 8.300 nan 0.000 0.456 38 K N 3.976 124.317 120.400 -0.099 0.000 2.235 38 K HA 0.608 4.928 4.320 -0.000 0.000 0.266 38 K C -1.220 175.219 176.600 -0.267 0.000 0.980 38 K CA -0.583 55.542 56.287 -0.270 0.000 0.849 38 K CB 1.193 33.559 32.500 -0.223 0.000 1.098 38 K HN 0.849 nan 8.250 nan 0.000 0.445 39 L N 3.301 124.217 121.223 -0.512 0.000 2.375 39 L HA 0.394 4.734 4.340 -0.000 0.000 0.271 39 L C -0.188 176.498 176.870 -0.307 0.000 1.107 39 L CA -0.623 53.923 54.840 -0.491 0.000 0.806 39 L CB 1.169 42.788 42.059 -0.734 0.000 1.146 39 L HN 0.530 nan 8.230 nan 0.000 0.447 40 K N 2.017 122.408 120.400 -0.015 0.000 2.323 40 K HA 0.720 5.040 4.320 -0.000 0.000 0.259 40 K C -1.022 175.650 176.600 0.118 0.000 0.947 40 K CA -0.295 56.046 56.287 0.090 0.000 0.819 40 K CB 1.756 34.268 32.500 0.020 0.000 1.109 40 K HN 0.631 nan 8.250 nan 0.000 0.429 41 A N 2.422 125.208 122.820 -0.057 0.000 2.299 41 A HA 0.813 5.133 4.320 -0.000 0.000 0.332 41 A C -1.068 176.274 177.584 -0.403 0.000 1.131 41 A CA -0.496 51.221 52.037 -0.533 0.000 0.844 41 A CB 1.117 19.152 19.000 -1.607 0.000 1.251 41 A HN 0.902 nan 8.150 nan 0.000 0.486 42 S N -0.753 114.806 115.700 -0.235 0.000 2.548 42 S HA 0.743 5.213 4.470 -0.000 0.000 0.278 42 S C -0.181 174.503 174.600 0.139 0.000 1.150 42 S CA 0.048 58.291 58.200 0.072 0.000 0.907 42 S CB 0.716 63.943 63.200 0.045 0.000 1.108 42 S HN 2.815 nan 8.310 nan 0.000 0.459 43 G N 0.551 109.460 108.800 0.182 0.000 2.746 43 G HA2 0.447 4.407 3.960 -0.000 0.000 0.685 43 G HA3 0.447 4.407 3.960 -0.000 0.000 0.685 43 G C 0.622 175.549 174.900 0.045 0.000 1.350 43 G CA 0.116 45.280 45.100 0.106 0.000 0.837 43 G HN 2.771 nan 8.290 nan 0.000 0.564 44 G N -0.071 108.701 108.800 -0.047 0.000 2.915 44 G HA2 0.326 4.286 3.960 -0.000 0.000 0.686 44 G HA3 0.326 4.286 3.960 -0.000 0.000 0.686 44 G C 0.583 175.063 174.900 -0.698 0.000 1.414 44 G CA 1.081 46.028 45.100 -0.256 0.000 1.053 44 G HN 2.643 nan 8.290 nan 0.000 0.598 45 D N 0.014 119.496 120.400 -1.530 0.000 3.488 45 D HA -0.211 4.429 4.640 -0.000 0.000 0.167 45 D C 1.720 177.463 176.300 -0.928 0.000 1.091 45 D CA 3.758 56.840 54.000 -1.531 0.000 0.905 45 D CB -0.948 39.387 40.800 -0.775 0.000 0.481 45 D HN 1.796 nan 8.370 nan 0.000 0.457 46 G N -2.222 106.158 108.800 -0.700 0.000 2.686 46 G HA2 0.184 4.144 3.960 -0.000 0.000 0.158 46 G HA3 0.184 4.144 3.960 -0.000 0.000 0.158 46 G C 0.303 174.780 174.900 -0.706 0.000 1.438 46 G CA 0.882 45.650 45.100 -0.552 0.000 0.781 46 G HN 0.582 nan 8.290 nan 0.000 1.041 47 T N 0.423 114.595 114.554 -0.637 0.000 2.771 47 T HA 0.624 4.974 4.350 -0.000 0.000 0.290 47 T C -1.158 173.058 174.700 -0.807 0.000 1.005 47 T CA 0.491 62.300 62.100 -0.486 0.000 0.944 47 T CB 0.936 69.644 68.868 -0.266 0.000 1.147 47 T HN 0.080 nan 8.240 nan 0.000 0.534 48 Y N -0.571 119.643 120.300 -0.144 0.000 2.474 48 Y HA 0.454 5.004 4.550 -0.000 0.000 0.326 48 Y C -0.326 175.413 175.900 -0.269 0.000 1.160 48 Y CA -1.018 56.916 58.100 -0.277 0.000 1.056 48 Y CB 1.860 40.135 38.460 -0.308 0.000 1.330 48 Y HN 0.571 nan 8.280 nan 0.000 0.447 49 S N 2.791 118.378 115.700 -0.189 0.000 2.605 49 S HA 0.714 5.184 4.470 -0.000 0.000 0.308 49 S C -1.732 172.760 174.600 -0.180 0.000 1.113 49 S CA -0.451 57.689 58.200 -0.100 0.000 1.049 49 S CB 0.376 63.552 63.200 -0.039 0.000 1.001 49 S HN 0.486 nan 8.310 nan 0.000 0.480 50 W N 3.982 125.328 121.300 0.077 0.000 2.516 50 W HA 0.682 5.342 4.660 -0.000 0.000 0.343 50 W C -0.384 176.226 176.519 0.151 0.000 1.094 50 W CA -0.625 56.769 57.345 0.082 0.000 1.250 50 W CB 0.687 30.155 29.460 0.013 0.000 1.308 50 W HN 0.691 nan 8.180 nan 0.000 0.588 51 Y N 0.761 121.207 120.300 0.243 0.000 2.624 51 Y HA 0.584 5.134 4.550 -0.000 0.000 0.334 51 Y C -1.103 174.872 175.900 0.125 0.000 1.155 51 Y CA -1.551 56.631 58.100 0.136 0.000 1.046 51 Y CB 1.514 40.024 38.460 0.084 0.000 1.316 51 Y HN 0.407 nan 8.280 nan 0.000 0.457 52 S N 3.144 118.384 115.700 -0.766 0.000 2.473 52 S HA 0.360 4.830 4.470 -0.000 0.000 0.307 52 S C 0.345 174.376 174.600 -0.948 0.000 1.094 52 S CA -0.350 57.484 58.200 -0.610 0.000 1.070 52 S CB 1.805 64.831 63.200 -0.291 0.000 1.019 52 S HN 0.896 nan 8.310 nan 0.000 0.480 53 E N 3.036 122.950 120.200 -0.477 0.000 2.045 53 E HA -0.201 4.149 4.350 -0.000 0.000 0.212 53 E C 0.415 176.919 176.600 -0.160 0.000 1.039 53 E CA 1.842 58.128 56.400 -0.191 0.000 0.860 53 E CB -0.030 29.670 29.700 -0.000 0.000 0.776 53 E HN 0.764 nan 8.360 nan 0.000 0.467 54 N N -0.950 117.688 118.700 -0.104 0.000 2.444 54 N HA 0.059 4.799 4.740 -0.000 0.000 0.262 54 N C 0.121 175.586 175.510 -0.076 0.000 0.974 54 N CA 0.424 53.439 53.050 -0.058 0.000 0.933 54 N CB 1.266 39.748 38.487 -0.009 0.000 1.137 54 N HN 0.116 nan 8.380 nan 0.000 0.498 55 T N 1.429 115.942 114.554 -0.068 0.000 2.777 55 T HA -0.148 4.202 4.350 -0.000 0.000 0.266 55 T C 1.845 176.523 174.700 -0.036 0.000 1.040 55 T CA 2.368 64.432 62.100 -0.059 0.000 1.141 55 T CB -0.223 68.626 68.868 -0.033 0.000 0.868 55 T HN 0.625 nan 8.240 nan 0.000 0.444 56 S N 1.370 117.059 115.700 -0.018 0.000 2.378 56 S HA -0.126 4.344 4.470 -0.000 0.000 0.221 56 S C 2.029 176.614 174.600 -0.025 0.000 1.037 56 S CA 1.675 59.868 58.200 -0.011 0.000 1.069 56 S CB -1.181 62.019 63.200 0.001 0.000 1.006 56 S HN 0.581 nan 8.310 nan 0.000 0.423 57 I N 2.142 122.707 120.570 -0.008 0.000 2.315 57 I HA -0.054 4.116 4.170 -0.000 0.000 0.251 57 I C 1.286 177.382 176.117 -0.034 0.000 1.125 57 I CA 1.085 62.392 61.300 0.012 0.000 1.392 57 I CB -0.468 37.570 38.000 0.062 0.000 1.065 57 I HN 0.632 nan 8.210 nan 0.000 0.424 58 A N -1.312 121.472 122.820 -0.059 0.000 2.564 58 A HA 0.754 5.074 4.320 -0.000 0.000 0.291 58 A C -0.582 176.933 177.584 -0.115 0.000 1.102 58 A CA -0.388 51.586 52.037 -0.104 0.000 0.660 58 A CB 1.570 20.512 19.000 -0.097 0.000 1.283 58 A HN -0.050 nan 8.150 nan 0.000 0.430 59 T N -0.698 113.766 114.554 -0.151 0.000 2.802 59 T HA 0.657 5.007 4.350 -0.000 0.000 0.311 59 T C -1.834 172.753 174.700 -0.190 0.000 1.405 59 T CA 0.141 62.158 62.100 -0.138 0.000 1.016 59 T CB 1.607 70.421 68.868 -0.091 0.000 1.352 59 T HN 2.113 nan 8.240 nan 0.000 0.498 60 V N 2.650 122.474 119.914 -0.150 0.000 2.924 60 V HA 0.600 4.720 4.120 -0.000 0.000 0.300 60 V C -1.819 174.209 176.094 -0.111 0.000 1.227 60 V CA -0.871 61.312 62.300 -0.195 0.000 0.954 60 V CB 2.163 33.834 31.823 -0.253 0.000 1.055 60 V HN 1.038 nan 8.190 nan 0.000 0.429 61 D N 5.070 125.386 120.400 -0.141 0.000 2.388 61 D HA 0.516 5.156 4.640 -0.000 0.000 0.254 61 D C 0.439 176.717 176.300 -0.036 0.000 1.111 61 D CA -0.119 53.841 54.000 -0.068 0.000 0.993 61 D CB 1.881 42.634 40.800 -0.077 0.000 1.118 61 D HN 1.039 nan 8.370 nan 0.000 0.502 62 A N 0.133 122.982 122.820 0.047 0.000 3.017 62 A HA 0.376 4.696 4.320 -0.000 0.000 0.283 62 A C 0.803 178.447 177.584 0.099 0.000 1.892 62 A CA 0.646 52.766 52.037 0.139 0.000 1.469 62 A CB -1.401 17.665 19.000 0.110 0.000 0.999 62 A HN 0.869 nan 8.150 nan 0.000 0.605 63 S N -1.241 114.474 115.700 0.025 0.000 2.140 63 S HA 0.272 4.742 4.470 -0.000 0.000 0.164 63 S C 1.257 175.654 174.600 -0.339 0.000 0.730 63 S CA 0.812 58.989 58.200 -0.039 0.000 1.748 63 S CB -0.982 62.180 63.200 -0.064 0.000 1.134 63 S HN 2.305 nan 8.310 nan 0.000 0.485 64 G N 1.815 110.135 108.800 -0.800 0.000 2.218 64 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.216 64 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.216 64 G C -0.139 174.306 174.900 -0.758 0.000 0.994 64 G CA 0.155 44.495 45.100 -1.266 0.000 0.637 64 G HN 0.766 nan 8.290 nan 0.000 0.505 65 K N 1.184 121.295 120.400 -0.483 0.000 2.436 65 K HA 0.458 4.778 4.320 -0.000 0.000 0.282 65 K C 0.224 176.553 176.600 -0.452 0.000 1.044 65 K CA -0.038 56.021 56.287 -0.380 0.000 1.028 65 K CB 0.510 32.867 32.500 -0.239 0.000 0.919 65 K HN 0.076 nan 8.250 nan 0.000 0.474 66 V N 3.430 122.981 119.914 -0.606 0.000 2.630 66 V HA 0.346 4.466 4.120 -0.000 0.000 0.305 66 V C -0.256 175.512 176.094 -0.544 0.000 1.046 66 V CA -0.702 61.148 62.300 -0.750 0.000 0.934 66 V CB 2.120 33.055 31.823 -1.481 0.000 1.003 66 V HN 0.814 nan 8.190 nan 0.000 0.451 67 T N 4.871 119.193 114.554 -0.386 0.000 2.881 67 T HA 0.593 4.943 4.350 -0.000 0.000 0.291 67 T C -0.737 173.819 174.700 -0.240 0.000 0.990 67 T CA -0.332 61.637 62.100 -0.218 0.000 0.976 67 T CB 1.011 69.821 68.868 -0.096 0.000 0.970 67 T HN 0.277 nan 8.240 nan 0.000 0.438 68 L N 3.945 125.006 121.223 -0.269 0.000 2.292 68 L HA 0.473 4.813 4.340 -0.000 0.000 0.284 68 L C 0.861 177.519 176.870 -0.354 0.000 1.065 68 L CA -0.105 54.546 54.840 -0.316 0.000 0.806 68 L CB 0.591 42.357 42.059 -0.488 0.000 1.175 68 L HN 0.550 nan 8.230 nan 0.000 0.431 69 N N 0.993 119.514 118.700 -0.299 0.000 2.160 69 N HA 0.428 5.167 4.740 -0.000 0.000 0.226 69 N C 0.050 175.378 175.510 -0.304 0.000 1.256 69 N CA 0.014 52.800 53.050 -0.441 0.000 0.890 69 N CB 1.478 39.840 38.487 -0.209 0.000 1.116 69 N HN 0.715 nan 8.380 nan 0.000 0.517 70 G N -0.419 108.298 108.800 -0.139 0.000 2.559 70 G HA2 0.324 4.284 3.960 -0.000 0.000 0.291 70 G HA3 0.324 4.284 3.960 -0.000 0.000 0.291 70 G C -1.853 173.123 174.900 0.126 0.000 1.424 70 G CA -0.784 44.297 45.100 -0.033 0.000 0.786 70 G HN -0.001 nan 8.290 nan 0.000 0.485 71 K N -0.102 120.347 120.400 0.081 0.000 2.156 71 K HA 0.683 5.003 4.320 -0.000 0.000 0.271 71 K C 0.317 176.951 176.600 0.056 0.000 0.995 71 K CA 0.433 56.760 56.287 0.067 0.000 0.890 71 K CB 1.210 33.684 32.500 -0.043 0.000 1.073 71 K HN 1.623 nan 8.250 nan 0.000 0.454 72 G N 1.318 110.152 108.800 0.057 0.000 2.350 72 G HA2 0.023 3.983 3.960 -0.000 0.000 0.282 72 G HA3 0.023 3.983 3.960 -0.000 0.000 0.282 72 G C -1.510 173.476 174.900 0.145 0.000 1.314 72 G CA -0.841 44.292 45.100 0.055 0.000 0.915 72 G HN 0.544 nan 8.290 nan 0.000 0.499 73 S N -1.715 114.054 115.700 0.115 0.000 2.664 73 S HA 0.919 5.389 4.470 -0.000 0.000 0.304 73 S C -0.659 174.016 174.600 0.124 0.000 1.099 73 S CA -0.118 58.169 58.200 0.145 0.000 1.003 73 S CB 1.862 65.112 63.200 0.082 0.000 1.092 73 S HN 1.792 nan 8.310 nan 0.000 0.525 74 V N 1.091 121.082 119.914 0.128 0.000 3.278 74 V HA 0.693 4.813 4.120 -0.000 0.000 0.288 74 V C -1.893 174.264 176.094 0.104 0.000 1.514 74 V CA -0.656 61.700 62.300 0.094 0.000 1.051 74 V CB 2.060 33.931 31.823 0.080 0.000 1.163 74 V HN 0.900 nan 8.190 nan 0.000 0.458 75 V N 2.250 122.215 119.914 0.084 0.000 2.735 75 V HA 0.747 4.867 4.120 -0.000 0.000 0.310 75 V C -0.975 175.192 176.094 0.123 0.000 1.061 75 V CA -0.760 61.614 62.300 0.124 0.000 0.913 75 V CB 1.929 33.820 31.823 0.114 0.000 1.005 75 V HN 0.657 nan 8.190 nan 0.000 0.428 76 I N 3.471 124.172 120.570 0.218 0.000 2.359 76 I HA 0.586 4.756 4.170 -0.000 0.000 0.294 76 I C 0.006 176.297 176.117 0.290 0.000 0.987 76 I CA -0.542 60.897 61.300 0.233 0.000 1.225 76 I CB 1.711 39.874 38.000 0.273 0.000 1.366 76 I HN 0.668 nan 8.210 nan 0.000 0.466 77 K N 5.129 125.719 120.400 0.317 0.000 2.265 77 K HA 0.667 4.987 4.320 -0.000 0.000 0.267 77 K C -0.592 176.105 176.600 0.161 0.000 0.994 77 K CA -0.488 55.959 56.287 0.266 0.000 0.860 77 K CB 2.200 34.911 32.500 0.352 0.000 1.099 77 K HN 0.678 nan 8.250 nan 0.000 0.448 78 A N 2.757 125.546 122.820 -0.052 0.000 2.273 78 A HA 0.549 4.869 4.320 -0.000 0.000 0.315 78 A C -0.470 176.945 177.584 -0.282 0.000 1.256 78 A CA -0.481 51.287 52.037 -0.448 0.000 0.851 78 A CB 0.489 18.925 19.000 -0.941 0.000 1.172 78 A HN 0.527 nan 8.150 nan 0.000 0.508 79 T N 2.274 116.685 114.554 -0.239 0.000 2.792 79 T HA 0.523 4.873 4.350 -0.000 0.000 0.280 79 T C 0.409 175.045 174.700 -0.107 0.000 0.990 79 T CA -0.346 61.675 62.100 -0.132 0.000 0.960 79 T CB 1.188 69.995 68.868 -0.102 0.000 0.939 79 T HN 0.872 nan 8.240 nan 0.000 0.439 80 S N 1.933 117.590 115.700 -0.071 0.000 2.610 80 S HA 0.457 4.927 4.470 -0.000 0.000 0.273 80 S C 1.766 176.257 174.600 -0.181 0.000 1.274 80 S CA -0.394 57.728 58.200 -0.130 0.000 1.023 80 S CB 1.130 64.242 63.200 -0.148 0.000 0.962 80 S HN 0.843 nan 8.310 nan 0.000 0.523 81 G N 0.927 109.579 108.800 -0.246 0.000 2.516 81 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.221 81 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.221 81 G C 0.569 175.386 174.900 -0.139 0.000 1.107 81 G CA 0.904 45.894 45.100 -0.183 0.000 0.747 81 G HN 0.963 nan 8.290 nan 0.000 0.567 82 D N 0.019 120.317 120.400 -0.169 0.000 3.163 82 D HA 0.102 4.742 4.640 -0.000 0.000 0.284 82 D C 0.630 176.905 176.300 -0.042 0.000 1.368 82 D CA -0.597 53.365 54.000 -0.063 0.000 0.895 82 D CB -0.448 40.346 40.800 -0.010 0.000 1.061 82 D HN 0.428 nan 8.370 nan 0.000 0.496 83 K N -0.073 120.295 120.400 -0.054 0.000 3.264 83 K HA -0.340 3.980 4.320 -0.000 0.000 0.267 83 K C -0.525 176.053 176.600 -0.037 0.000 0.886 83 K CA 0.891 57.151 56.287 -0.044 0.000 0.665 83 K CB -2.055 30.427 32.500 -0.029 0.000 1.447 83 K HN 0.469 nan 8.250 nan 0.000 0.464 84 Q N 1.180 120.952 119.800 -0.048 0.000 2.357 84 Q HA 0.281 4.621 4.340 -0.000 0.000 0.266 84 Q C -1.204 174.772 176.000 -0.041 0.000 1.021 84 Q CA -0.600 55.184 55.803 -0.032 0.000 0.784 84 Q CB 1.606 30.330 28.738 -0.024 0.000 1.243 84 Q HN 0.396 nan 8.270 nan 0.000 0.465 85 T N 2.907 117.440 114.554 -0.035 0.000 2.841 85 T HA 0.622 4.972 4.350 -0.000 0.000 0.283 85 T C -0.662 174.026 174.700 -0.019 0.000 1.000 85 T CA -0.607 61.468 62.100 -0.041 0.000 0.977 85 T CB 1.394 70.238 68.868 -0.039 0.000 0.979 85 T HN 0.485 nan 8.240 nan 0.000 0.446 86 V N -0.221 119.680 119.914 -0.022 0.000 3.130 86 V HA 0.988 5.108 4.120 -0.000 0.000 0.310 86 V C -0.527 175.603 176.094 0.061 0.000 1.158 86 V CA -1.206 61.103 62.300 0.016 0.000 1.029 86 V CB 2.041 33.870 31.823 0.011 0.000 1.057 86 V HN 0.956 nan 8.190 nan 0.000 0.436 87 S N 0.989 116.744 115.700 0.093 0.000 2.532 87 S HA 0.777 5.246 4.470 -0.000 0.000 0.301 87 S C -1.204 173.507 174.600 0.184 0.000 1.083 87 S CA -0.557 57.732 58.200 0.149 0.000 1.025 87 S CB 1.647 64.920 63.200 0.122 0.000 1.056 87 S HN 1.355 nan 8.310 nan 0.000 0.494 88 Y N 2.058 122.425 120.300 0.111 0.000 2.331 88 Y HA 0.505 5.055 4.550 -0.000 0.000 0.334 88 Y C -0.098 175.863 175.900 0.103 0.000 0.960 88 Y CA -0.491 57.676 58.100 0.111 0.000 1.130 88 Y CB 1.466 40.023 38.460 0.163 0.000 1.164 88 Y HN 0.933 nan 8.280 nan 0.000 0.458 89 T N 5.249 119.657 114.554 -0.245 0.000 2.771 89 T HA 0.559 4.909 4.350 -0.000 0.000 0.291 89 T C -0.324 174.317 174.700 -0.098 0.000 0.954 89 T CA -0.566 61.475 62.100 -0.099 0.000 1.045 89 T CB 0.525 69.333 68.868 -0.101 0.000 0.917 89 T HN 0.557 nan 8.240 nan 0.000 0.484 90 I N 4.234 124.874 120.570 0.117 0.000 2.330 90 I HA 0.293 4.463 4.170 -0.000 0.000 0.286 90 I C 0.532 176.781 176.117 0.220 0.000 1.025 90 I CA -1.003 60.422 61.300 0.207 0.000 1.197 90 I CB 0.907 39.077 38.000 0.283 0.000 1.358 90 I HN 0.690 nan 8.210 nan 0.000 0.467 91 K N 5.446 125.961 120.400 0.192 0.000 2.172 91 K HA 0.743 5.063 4.320 -0.000 0.000 0.276 91 K C 0.041 176.750 176.600 0.181 0.000 1.013 91 K CA -0.670 55.706 56.287 0.147 0.000 0.913 91 K CB 1.594 34.122 32.500 0.047 0.000 1.055 91 K HN 0.513 nan 8.250 nan 0.000 0.461 92 A N 4.179 127.024 122.820 0.042 0.000 2.613 92 A HA 0.091 4.411 4.320 -0.000 0.000 0.230 92 A C -1.778 175.539 177.584 -0.444 0.000 1.051 92 A CA -0.426 51.473 52.037 -0.230 0.000 0.754 92 A CB -0.683 18.219 19.000 -0.164 0.000 0.979 92 A HN 0.778 nan 8.150 nan 0.000 0.510 93 P HA 0.367 nan 4.420 nan 0.000 0.286 93 P C 0.480 177.491 177.300 -0.482 0.000 1.292 93 P CA -0.432 62.164 63.100 -0.840 0.000 0.842 93 P CB 1.497 32.223 31.700 -1.624 0.000 1.207 94 S N -0.274 115.220 115.700 -0.344 0.000 2.344 94 S HA -0.052 4.418 4.470 -0.000 0.000 0.217 94 S C 0.729 175.294 174.600 -0.058 0.000 1.033 94 S CA 1.362 59.491 58.200 -0.118 0.000 1.017 94 S CB -0.971 62.259 63.200 0.051 0.000 0.941 94 S HN 0.722 nan 8.310 nan 0.000 0.430 95 Y N 0.014 120.189 120.300 -0.209 0.000 2.581 95 Y HA 0.767 5.317 4.550 -0.000 0.000 0.345 95 Y C -0.862 174.919 175.900 -0.199 0.000 1.036 95 Y CA -1.989 56.006 58.100 -0.174 0.000 1.042 95 Y CB 1.244 39.641 38.460 -0.105 0.000 1.289 95 Y HN 0.104 nan 8.280 nan 0.000 0.471 96 M N 3.459 123.047 119.600 -0.021 0.000 2.106 96 M HA 0.549 5.029 4.480 -0.000 0.000 0.288 96 M C -2.225 174.106 176.300 0.051 0.000 0.941 96 M CA -0.566 54.699 55.300 -0.058 0.000 0.934 96 M CB 1.268 33.844 32.600 -0.041 0.000 1.551 96 M HN 0.532 nan 8.290 nan 0.000 0.437 97 I N 3.569 124.184 120.570 0.075 0.000 2.683 97 I HA 0.181 4.351 4.170 -0.000 0.000 0.286 97 I C 0.023 176.142 176.117 0.003 0.000 1.175 97 I CA 0.615 61.953 61.300 0.065 0.000 1.429 97 I CB -0.138 37.895 38.000 0.055 0.000 1.371 97 I HN 0.892 nan 8.210 nan 0.000 0.569 98 K N 5.655 126.063 120.400 0.015 0.000 2.427 98 K HA 0.595 4.915 4.320 -0.000 0.000 0.252 98 K C -1.677 174.936 176.600 0.022 0.000 0.931 98 K CA -0.677 55.620 56.287 0.017 0.000 0.793 98 K CB 1.982 34.489 32.500 0.012 0.000 1.211 98 K HN 0.267 nan 8.250 nan 0.000 0.426 99 V N 4.350 124.276 119.914 0.020 0.000 2.333 99 V HA 0.185 4.305 4.120 -0.000 0.000 0.274 99 V C 0.120 176.226 176.094 0.020 0.000 1.028 99 V CA -0.584 61.702 62.300 -0.024 0.000 0.851 99 V CB 0.900 32.616 31.823 -0.178 0.000 1.000 99 V HN 0.894 nan 8.190 nan 0.000 0.456 100 D N 3.176 123.610 120.400 0.057 0.000 2.496 100 D HA 0.320 4.960 4.640 -0.000 0.000 0.283 100 D C 0.255 176.629 176.300 0.124 0.000 1.214 100 D CA -0.556 53.490 54.000 0.077 0.000 1.089 100 D CB 1.110 41.950 40.800 0.066 0.000 1.141 100 D HN 0.596 nan 8.370 nan 0.000 0.580 101 K N -0.028 120.441 120.400 0.115 0.000 2.168 101 K HA 0.172 4.492 4.320 -0.000 0.000 0.258 101 K C -0.012 176.670 176.600 0.137 0.000 1.010 101 K CA -0.610 55.759 56.287 0.136 0.000 0.929 101 K CB 0.376 32.919 32.500 0.072 0.000 0.998 101 K HN 0.265 nan 8.250 nan 0.000 0.479 102 Q N 0.505 120.352 119.800 0.079 0.000 2.352 102 Q HA 0.474 4.814 4.340 -0.000 0.000 0.260 102 Q C -0.702 175.259 176.000 -0.064 0.000 0.976 102 Q CA -0.762 54.995 55.803 -0.075 0.000 0.881 102 Q CB 1.035 29.518 28.738 -0.425 0.000 1.235 102 Q HN 0.710 nan 8.270 nan 0.000 0.419 103 A N 1.645 124.473 122.820 0.014 0.000 2.549 103 A HA 0.405 4.725 4.320 -0.000 0.000 0.291 103 A C -1.713 175.940 177.584 0.115 0.000 1.034 103 A CA -1.028 50.960 52.037 -0.082 0.000 0.655 103 A CB 0.331 19.286 19.000 -0.075 0.000 1.299 103 A HN 0.573 nan 8.150 nan 0.000 0.427 104 Y N 0.691 121.070 120.300 0.132 0.000 2.805 104 Y HA 0.108 4.658 4.550 -0.000 0.000 0.337 104 Y C 1.594 177.354 175.900 -0.232 0.000 1.252 104 Y CA 1.378 59.521 58.100 0.072 0.000 1.515 104 Y CB -0.065 38.411 38.460 0.025 0.000 1.305 104 Y HN 0.812 nan 8.280 nan 0.000 0.600 105 Y N 2.644 122.499 120.300 -0.741 0.000 2.132 105 Y HA -0.397 4.153 4.550 -0.000 0.000 0.280 105 Y C 2.134 177.722 175.900 -0.521 0.000 1.193 105 Y CA 1.947 59.283 58.100 -1.272 0.000 1.157 105 Y CB -0.680 36.887 38.460 -1.489 0.000 0.966 105 Y HN 0.721 nan 8.280 nan 0.000 0.511 106 A N 0.732 123.568 122.820 0.027 0.000 1.884 106 A HA -0.296 4.024 4.320 -0.000 0.000 0.219 106 A C 1.990 179.536 177.584 -0.064 0.000 1.197 106 A CA 2.479 54.546 52.037 0.050 0.000 0.637 106 A CB -1.087 17.941 19.000 0.047 0.000 0.827 106 A HN 0.747 nan 8.150 nan 0.000 0.450 107 D N -0.468 119.901 120.400 -0.052 0.000 2.333 107 D HA 0.201 4.841 4.640 -0.000 0.000 0.208 107 D C 1.922 178.148 176.300 -0.123 0.000 0.984 107 D CA 0.890 54.855 54.000 -0.058 0.000 0.873 107 D CB -0.328 40.472 40.800 0.000 0.000 0.935 107 D HN 0.446 nan 8.370 nan 0.000 0.521 108 A N 1.938 124.621 122.820 -0.229 0.000 1.851 108 A HA -0.171 4.149 4.320 -0.000 0.000 0.216 108 A C 2.275 179.699 177.584 -0.266 0.000 1.195 108 A CA 1.287 53.185 52.037 -0.231 0.000 0.622 108 A CB -0.610 18.126 19.000 -0.439 0.000 0.831 108 A HN 0.059 nan 8.150 nan 0.000 0.444 109 M N 0.869 120.190 119.600 -0.466 0.000 2.346 109 M HA -0.142 4.338 4.480 -0.000 0.000 0.263 109 M C 2.325 178.517 176.300 -0.179 0.000 1.064 109 M CA 1.941 57.023 55.300 -0.364 0.000 1.083 109 M CB -1.083 31.251 32.600 -0.444 0.000 1.399 109 M HN 0.744 nan 8.290 nan 0.000 0.435 110 S N 0.054 115.670 115.700 -0.141 0.000 2.341 110 S HA -0.040 4.430 4.470 -0.000 0.000 0.216 110 S C 1.922 176.489 174.600 -0.055 0.000 1.034 110 S CA 0.267 58.422 58.200 -0.074 0.000 0.964 110 S CB -0.442 62.728 63.200 -0.050 0.000 0.882 110 S HN 0.279 nan 8.310 nan 0.000 0.469 111 I N 2.461 123.002 120.570 -0.049 0.000 2.074 111 I HA -0.205 3.965 4.170 -0.000 0.000 0.238 111 I C 1.817 177.921 176.117 -0.022 0.000 1.037 111 I CA 1.042 62.328 61.300 -0.023 0.000 1.301 111 I CB -1.677 36.318 38.000 -0.007 0.000 1.016 111 I HN 0.398 nan 8.210 nan 0.000 0.400 112 c N 2.538 121.117 118.600 -0.034 0.000 2.463 112 c HA 0.062 4.632 4.570 -0.000 0.000 0.430 112 c C 0.970 175.036 174.090 -0.040 0.000 1.288 112 c CA -0.788 55.523 56.329 -0.029 0.000 1.619 112 c CB -2.482 40.010 42.510 -0.030 0.000 1.864 112 c HN 0.371 nan 8.230 nan 0.000 0.595 113 K N 1.884 122.263 120.400 -0.035 0.000 4.383 113 K HA -0.297 4.023 4.320 -0.000 0.000 0.270 113 K C 0.580 177.157 176.600 -0.039 0.000 0.733 113 K CA 0.826 57.093 56.287 -0.033 0.000 0.636 113 K CB -1.202 31.286 32.500 -0.021 0.000 1.999 113 K HN 0.730 nan 8.250 nan 0.000 0.403 114 N N -1.069 117.598 118.700 -0.054 0.000 2.946 114 N HA -0.225 4.515 4.740 -0.000 0.000 0.228 114 N C -0.629 174.848 175.510 -0.054 0.000 0.873 114 N CA 1.516 54.533 53.050 -0.054 0.000 1.029 114 N CB -0.534 37.932 38.487 -0.035 0.000 1.047 114 N HN 0.409 nan 8.380 nan 0.000 0.612 115 L N 1.302 122.495 121.223 -0.050 0.000 2.389 115 L HA 0.378 4.718 4.340 -0.000 0.000 0.265 115 L C -0.108 176.733 176.870 -0.048 0.000 1.167 115 L CA 0.082 54.894 54.840 -0.046 0.000 1.045 115 L CB 0.184 42.222 42.059 -0.035 0.000 1.351 115 L HN 0.133 nan 8.230 nan 0.000 0.419 116 L N 2.677 123.867 121.223 -0.054 0.000 2.313 116 L HA 0.605 4.945 4.340 -0.000 0.000 0.268 116 L C -2.068 174.786 176.870 -0.028 0.000 1.010 116 L CA -2.078 52.741 54.840 -0.035 0.000 0.814 116 L CB 2.041 44.062 42.059 -0.063 0.000 1.304 116 L HN 0.176 nan 8.230 nan 0.000 0.441 117 P HA -0.041 nan 4.420 nan 0.000 0.262 117 P C 0.184 177.471 177.300 -0.022 0.000 1.182 117 P CA 0.160 63.234 63.100 -0.043 0.000 0.761 117 P CB 0.651 32.345 31.700 -0.010 0.000 0.795 118 S N 1.296 116.957 115.700 -0.065 0.000 2.481 118 S HA 0.041 4.511 4.470 -0.000 0.000 0.231 118 S C 0.713 175.309 174.600 -0.006 0.000 0.996 118 S CA 1.103 59.283 58.200 -0.033 0.000 0.942 118 S CB -0.449 62.713 63.200 -0.062 0.000 0.768 118 S HN 0.651 nan 8.310 nan 0.000 0.520 119 T N -1.297 113.250 114.554 -0.012 0.000 2.770 119 T HA 0.211 4.561 4.350 -0.000 0.000 0.323 119 T C 0.043 174.748 174.700 0.008 0.000 1.683 119 T CA -0.247 61.860 62.100 0.012 0.000 1.024 119 T CB 0.848 69.717 68.868 0.002 0.000 1.557 119 T HN 0.058 nan 8.240 nan 0.000 0.494 120 Q N 0.638 120.460 119.800 0.038 0.000 2.170 120 Q HA -0.092 4.248 4.340 -0.000 0.000 0.203 120 Q C 1.634 177.625 176.000 -0.015 0.000 0.976 120 Q CA 2.381 58.209 55.803 0.041 0.000 0.858 120 Q CB -0.553 28.250 28.738 0.108 0.000 0.907 120 Q HN 0.903 nan 8.270 nan 0.000 0.433 121 T N -2.491 112.064 114.554 0.003 0.000 3.202 121 T HA -0.038 4.312 4.350 -0.000 0.000 0.267 121 T C 1.280 175.970 174.700 -0.017 0.000 1.183 121 T CA 0.735 62.835 62.100 0.001 0.000 1.055 121 T CB 0.009 68.885 68.868 0.013 0.000 0.898 121 T HN 0.071 nan 8.240 nan 0.000 0.555 122 V N 0.818 120.697 119.914 -0.058 0.000 2.906 122 V HA 0.165 4.285 4.120 -0.000 0.000 0.221 122 V C 2.530 178.600 176.094 -0.039 0.000 1.147 122 V CA 0.351 62.620 62.300 -0.052 0.000 1.235 122 V CB -0.578 31.155 31.823 -0.151 0.000 1.000 122 V HN 0.357 nan 8.190 nan 0.000 0.510 123 L N 1.634 122.773 121.223 -0.141 0.000 2.137 123 L HA -0.240 4.100 4.340 -0.000 0.000 0.213 123 L C 2.710 179.360 176.870 -0.367 0.000 1.085 123 L CA 2.091 56.792 54.840 -0.231 0.000 0.760 123 L CB -1.417 40.425 42.059 -0.361 0.000 0.893 123 L HN 0.633 nan 8.230 nan 0.000 0.434 124 S N -0.188 115.208 115.700 -0.507 0.000 2.365 124 S HA -0.241 4.229 4.470 -0.000 0.000 0.225 124 S C 1.509 176.128 174.600 0.032 0.000 1.039 124 S CA 1.642 59.664 58.200 -0.296 0.000 1.033 124 S CB -0.540 62.606 63.200 -0.090 0.000 0.887 124 S HN 0.429 nan 8.310 nan 0.000 0.447 125 D N 1.865 122.300 120.400 0.058 0.000 2.084 125 D HA -0.021 4.619 4.640 -0.000 0.000 0.194 125 D C 1.928 178.343 176.300 0.192 0.000 0.990 125 D CA 1.089 55.171 54.000 0.136 0.000 0.826 125 D CB -0.641 40.254 40.800 0.158 0.000 0.971 125 D HN 0.350 nan 8.370 nan 0.000 0.453 126 I N 0.446 121.132 120.570 0.194 0.000 2.113 126 I HA -0.317 3.853 4.170 -0.000 0.000 0.242 126 I C 2.273 178.582 176.117 0.319 0.000 1.064 126 I CA 1.172 62.622 61.300 0.249 0.000 1.320 126 I CB -0.665 37.416 38.000 0.134 0.000 1.028 126 I HN 0.064 nan 8.210 nan 0.000 0.406 127 Y N 1.650 122.034 120.300 0.140 0.000 2.070 127 Y HA -0.315 4.235 4.550 -0.000 0.000 0.279 127 Y C 2.447 178.464 175.900 0.194 0.000 1.134 127 Y CA 2.094 60.311 58.100 0.195 0.000 1.113 127 Y CB -0.574 38.015 38.460 0.215 0.000 0.981 127 Y HN 0.248 nan 8.280 nan 0.000 0.487 128 D N -0.524 120.051 120.400 0.292 0.000 2.191 128 D HA -0.212 4.428 4.640 -0.000 0.000 0.195 128 D C 2.158 178.486 176.300 0.047 0.000 1.003 128 D CA 1.839 55.934 54.000 0.157 0.000 0.867 128 D CB -0.281 40.616 40.800 0.162 0.000 0.926 128 D HN 0.388 nan 8.370 nan 0.000 0.450 129 S N -0.289 115.470 115.700 0.098 0.000 2.303 129 S HA -0.066 4.404 4.470 -0.000 0.000 0.207 129 S C 1.792 176.367 174.600 -0.042 0.000 1.025 129 S CA 0.465 58.681 58.200 0.027 0.000 0.953 129 S CB -0.585 62.692 63.200 0.127 0.000 0.932 129 S HN 0.335 nan 8.310 nan 0.000 0.472 130 W N 1.975 123.283 121.300 0.014 0.000 2.518 130 W HA 0.413 5.073 4.660 0.000 0.000 0.273 130 W C 1.597 178.159 176.519 0.072 0.000 1.247 130 W CA 0.832 58.225 57.345 0.080 0.000 1.288 130 W CB -0.791 28.713 29.460 0.072 0.000 1.107 130 W HN 0.657 nan 8.180 nan 0.000 0.586 131 G N 0.260 109.093 108.800 0.055 0.000 2.482 131 G HA2 0.044 4.004 3.960 -0.000 0.000 0.214 131 G HA3 0.044 4.004 3.960 -0.000 0.000 0.214 131 G C -0.437 174.403 174.900 -0.100 0.000 1.271 131 G CA -0.569 44.339 45.100 -0.320 0.000 0.944 131 G HN 0.512 nan 8.290 nan 0.000 0.568 132 A N 0.201 123.076 122.820 0.093 0.000 2.395 132 A HA 0.763 5.083 4.320 -0.000 0.000 0.286 132 A C 1.788 179.625 177.584 0.422 0.000 1.193 132 A CA 1.108 53.387 52.037 0.404 0.000 0.852 132 A CB 0.281 19.475 19.000 0.323 0.000 1.118 132 A HN 2.503 nan 8.150 nan 0.000 0.524 133 A N 3.353 126.428 122.820 0.424 0.000 1.940 133 A HA -0.312 4.008 4.320 -0.000 0.000 0.221 133 A C 1.769 179.723 177.584 0.616 0.000 1.190 133 A CA 2.279 54.609 52.037 0.488 0.000 0.647 133 A CB -1.126 17.956 19.000 0.136 0.000 0.821 133 A HN 1.122 nan 8.150 nan 0.000 0.457 134 N N -1.724 117.189 118.700 0.355 0.000 2.609 134 N HA -0.122 4.618 4.740 -0.000 0.000 0.190 134 N C 1.322 176.961 175.510 0.214 0.000 1.157 134 N CA 1.095 54.320 53.050 0.292 0.000 0.918 134 N CB -0.076 38.510 38.487 0.165 0.000 0.978 134 N HN 0.342 nan 8.380 nan 0.000 0.448 135 K N 0.152 120.660 120.400 0.181 0.000 2.103 135 K HA 0.014 4.334 4.320 -0.000 0.000 0.204 135 K C -0.367 176.108 176.600 -0.209 0.000 1.052 135 K CA 0.777 57.011 56.287 -0.090 0.000 0.945 135 K CB -0.144 32.188 32.500 -0.280 0.000 0.722 135 K HN 0.246 nan 8.250 nan 0.000 0.443 136 Y N 0.138 120.485 120.300 0.079 0.000 2.326 136 Y HA -0.000 4.550 4.550 0.000 0.000 0.333 136 Y C 1.956 177.813 175.900 -0.072 0.000 1.240 136 Y CA 0.087 58.177 58.100 -0.017 0.000 1.365 136 Y CB 0.751 39.165 38.460 -0.078 0.000 1.289 136 Y HN -0.055 nan 8.280 nan 0.000 0.548 137 S N 0.861 116.580 115.700 0.032 0.000 2.377 137 S HA -0.345 4.125 4.470 -0.000 0.000 0.224 137 S C 2.092 176.640 174.600 -0.086 0.000 1.042 137 S CA 2.136 60.312 58.200 -0.039 0.000 1.086 137 S CB -0.578 62.585 63.200 -0.061 0.000 0.995 137 S HN 0.894 nan 8.310 nan 0.000 0.428 138 H N -0.125 118.765 119.070 -0.301 0.000 2.466 138 H HA -0.084 4.472 4.556 -0.000 0.000 0.297 138 H C 1.271 176.464 175.328 -0.226 0.000 1.113 138 H CA 1.968 57.742 56.048 -0.455 0.000 1.273 138 H CB -0.209 29.011 29.762 -0.904 0.000 1.371 138 H HN 0.681 nan 8.280 nan 0.000 0.528 139 Y N -0.854 119.526 120.300 0.133 0.000 2.793 139 Y HA -0.030 4.520 4.550 -0.000 0.000 0.166 139 Y C 2.513 178.445 175.900 0.054 0.000 0.919 139 Y CA 0.269 58.418 58.100 0.082 0.000 1.564 139 Y CB -0.340 38.176 38.460 0.093 0.000 1.125 139 Y HN 0.211 nan 8.280 nan 0.000 0.432 140 S N 0.696 116.553 115.700 0.261 0.000 2.061 140 S HA -0.405 4.065 4.470 -0.000 0.000 0.242 140 S C 1.405 176.062 174.600 0.094 0.000 1.092 140 S CA 2.055 60.334 58.200 0.131 0.000 1.865 140 S CB -2.437 60.804 63.200 0.069 0.000 2.426 140 S HN 0.783 nan 8.310 nan 0.000 0.564 141 S N 2.702 118.451 115.700 0.081 0.000 2.805 141 S HA 0.444 4.914 4.470 -0.000 0.000 0.230 141 S C 0.541 175.181 174.600 0.066 0.000 0.968 141 S CA 0.414 58.647 58.200 0.056 0.000 0.976 141 S CB -0.901 62.322 63.200 0.039 0.000 0.787 141 S HN 0.694 nan 8.310 nan 0.000 0.533 142 M N 2.048 121.697 119.600 0.083 0.000 2.464 142 M HA 0.413 4.893 4.480 -0.000 0.000 0.308 142 M C -0.200 176.137 176.300 0.061 0.000 1.127 142 M CA -0.619 54.721 55.300 0.067 0.000 0.913 142 M CB 2.059 34.686 32.600 0.044 0.000 1.689 142 M HN 0.093 nan 8.290 nan 0.000 0.445 143 N N 0.147 118.879 118.700 0.053 0.000 2.227 143 N HA 0.064 4.804 4.740 -0.000 0.000 0.196 143 N C -0.110 175.426 175.510 0.043 0.000 1.142 143 N CA -0.006 53.072 53.050 0.047 0.000 0.887 143 N CB 1.080 39.589 38.487 0.037 0.000 1.022 143 N HN 0.531 nan 8.380 nan 0.000 0.500 144 S N 0.396 116.130 115.700 0.057 0.000 2.548 144 S HA 0.685 5.154 4.470 -0.000 0.000 0.276 144 S C -1.677 173.010 174.600 0.146 0.000 1.129 144 S CA -0.681 57.563 58.200 0.074 0.000 0.931 144 S CB 0.936 64.177 63.200 0.068 0.000 1.068 144 S HN 0.118 nan 8.310 nan 0.000 0.480 145 I N 4.140 124.772 120.570 0.104 0.000 2.586 145 I HA 0.241 4.411 4.170 -0.000 0.000 0.281 145 I C -0.928 175.263 176.117 0.125 0.000 1.145 145 I CA -0.358 61.009 61.300 0.112 0.000 1.073 145 I CB 2.255 40.120 38.000 -0.224 0.000 1.238 145 I HN 0.609 nan 8.210 nan 0.000 0.461 146 T N 3.550 118.219 114.554 0.191 0.000 2.779 146 T HA 0.778 5.128 4.350 -0.000 0.000 0.280 146 T C -0.028 174.634 174.700 -0.064 0.000 0.987 146 T CA -0.649 61.447 62.100 -0.008 0.000 0.966 146 T CB 2.044 70.839 68.868 -0.121 0.000 0.933 146 T HN 0.541 nan 8.240 nan 0.000 0.442 147 A N 2.665 125.448 122.820 -0.061 0.000 2.306 147 A HA 0.707 5.027 4.320 -0.000 0.000 0.330 147 A C -0.821 176.684 177.584 -0.131 0.000 1.146 147 A CA -1.053 50.948 52.037 -0.061 0.000 0.827 147 A CB 0.722 19.758 19.000 0.060 0.000 1.178 147 A HN 0.912 nan 8.150 nan 0.000 0.490 148 W N 0.690 122.045 121.300 0.093 0.000 2.202 148 W HA 0.496 5.156 4.660 0.000 0.000 0.332 148 W C 0.309 176.885 176.519 0.094 0.000 1.263 148 W CA -0.219 57.188 57.345 0.103 0.000 1.223 148 W CB 0.852 30.334 29.460 0.038 0.000 1.128 148 W HN 0.434 nan 8.180 nan 0.000 0.573 149 I N 3.518 124.406 120.570 0.530 0.000 3.241 149 I HA 0.075 4.245 4.170 -0.000 0.000 0.333 149 I C -0.286 176.017 176.117 0.310 0.000 1.534 149 I CA -0.696 60.791 61.300 0.311 0.000 0.979 149 I CB -0.029 38.103 38.000 0.221 0.000 1.497 149 I HN 0.421 nan 8.210 nan 0.000 0.530 150 K N 3.857 124.506 120.400 0.415 0.000 5.769 150 K HA -0.191 4.129 4.320 -0.000 0.000 0.528 150 K C 0.216 177.006 176.600 0.317 0.000 1.321 150 K CA 0.417 56.961 56.287 0.429 0.000 1.369 150 K CB 0.216 32.820 32.500 0.173 0.000 1.857 150 K HN 0.691 nan 8.250 nan 0.000 0.330 151 Q N 2.349 122.283 119.800 0.223 0.000 2.315 151 Q HA 0.047 4.387 4.340 -0.000 0.000 0.289 151 Q C 0.027 176.030 176.000 0.005 0.000 1.044 151 Q CA 0.235 56.024 55.803 -0.023 0.000 0.920 151 Q CB 1.019 29.561 28.738 -0.326 0.000 1.214 151 Q HN 0.429 nan 8.270 nan 0.000 0.392 152 T N 1.329 115.888 114.554 0.007 0.000 2.897 152 T HA 0.082 4.432 4.350 -0.000 0.000 0.294 152 T C 1.395 176.085 174.700 -0.017 0.000 1.004 152 T CA 0.059 62.163 62.100 0.007 0.000 1.106 152 T CB 0.799 69.675 68.868 0.014 0.000 0.949 152 T HN 0.845 nan 8.240 nan 0.000 0.520 153 S N 3.976 119.667 115.700 -0.014 0.000 2.414 153 S HA -0.231 4.239 4.470 -0.000 0.000 0.241 153 S C 2.118 176.702 174.600 -0.027 0.000 1.079 153 S CA 2.148 60.334 58.200 -0.022 0.000 1.087 153 S CB -1.168 62.024 63.200 -0.014 0.000 0.927 153 S HN 0.752 nan 8.310 nan 0.000 0.456 154 S N 3.281 118.970 115.700 -0.018 0.000 2.414 154 S HA -0.232 4.238 4.470 -0.000 0.000 0.225 154 S C 1.939 176.524 174.600 -0.025 0.000 1.041 154 S CA 1.672 59.863 58.200 -0.016 0.000 1.114 154 S CB -0.814 62.382 63.200 -0.007 0.000 1.064 154 S HN 0.964 nan 8.310 nan 0.000 0.420 155 E N 1.189 121.374 120.200 -0.026 0.000 2.516 155 E HA -0.095 4.255 4.350 -0.000 0.000 0.199 155 E C 1.852 178.408 176.600 -0.074 0.000 1.069 155 E CA 0.354 56.733 56.400 -0.036 0.000 0.876 155 E CB -0.113 29.576 29.700 -0.018 0.000 0.843 155 E HN 0.390 nan 8.360 nan 0.000 0.530 156 Q N 2.145 121.898 119.800 -0.077 0.000 2.062 156 Q HA -0.082 4.258 4.340 -0.000 0.000 0.196 156 Q C 1.976 177.922 176.000 -0.089 0.000 0.967 156 Q CA 1.118 56.855 55.803 -0.111 0.000 0.832 156 Q CB -0.010 28.678 28.738 -0.084 0.000 0.899 156 Q HN 0.346 nan 8.270 nan 0.000 0.442 157 R N -0.089 120.375 120.500 -0.060 0.000 2.091 157 R HA -0.048 4.292 4.340 -0.000 0.000 0.238 157 R C 2.207 178.478 176.300 -0.048 0.000 1.136 157 R CA 1.587 57.659 56.100 -0.048 0.000 0.959 157 R CB -0.226 30.054 30.300 -0.033 0.000 0.856 157 R HN 0.097 nan 8.270 nan 0.000 0.437 158 S N -0.146 115.525 115.700 -0.047 0.000 2.660 158 S HA 0.090 4.559 4.470 -0.000 0.000 0.223 158 S C 0.854 175.422 174.600 -0.054 0.000 0.963 158 S CA 0.566 58.742 58.200 -0.041 0.000 0.932 158 S CB 0.536 63.719 63.200 -0.029 0.000 0.775 158 S HN 0.663 nan 8.310 nan 0.000 0.531 159 G N 1.628 110.380 108.800 -0.079 0.000 2.350 159 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.298 159 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.298 159 G C 0.033 174.868 174.900 -0.109 0.000 1.037 159 G CA 0.428 45.464 45.100 -0.106 0.000 1.074 159 G HN 1.097 nan 8.290 nan 0.000 0.511 160 V N -4.586 115.254 119.914 -0.122 0.000 3.156 160 V HA 0.995 5.115 4.120 -0.000 0.000 0.306 160 V C -0.111 175.928 176.094 -0.091 0.000 1.468 160 V CA 0.138 62.396 62.300 -0.069 0.000 1.047 160 V CB 1.464 33.290 31.823 0.005 0.000 1.078 160 V HN 1.715 nan 8.190 nan 0.000 0.468 161 S N -0.712 115.035 115.700 0.078 0.000 2.661 161 S HA 0.810 5.280 4.470 -0.000 0.000 0.268 161 S C -0.645 174.105 174.600 0.250 0.000 1.162 161 S CA 0.126 58.420 58.200 0.158 0.000 0.817 161 S CB 1.520 64.855 63.200 0.225 0.000 1.141 161 S HN 2.225 nan 8.310 nan 0.000 0.477 162 S N 0.630 116.466 115.700 0.227 0.000 2.767 162 S HA 0.920 5.390 4.470 -0.000 0.000 0.300 162 S C -0.101 174.569 174.600 0.117 0.000 1.123 162 S CA -0.138 58.147 58.200 0.141 0.000 0.992 162 S CB 1.183 64.444 63.200 0.101 0.000 1.138 162 S HN 1.318 nan 8.310 nan 0.000 0.550 163 T N -2.269 112.301 114.554 0.026 0.000 2.787 163 T HA 0.673 5.023 4.350 -0.000 0.000 0.297 163 T C -1.843 172.885 174.700 0.048 0.000 1.221 163 T CA -0.687 61.399 62.100 -0.022 0.000 1.006 163 T CB 1.226 69.967 68.868 -0.211 0.000 1.328 163 T HN 0.745 nan 8.240 nan 0.000 0.509 164 Y N 0.698 120.949 120.300 -0.082 0.000 2.479 164 Y HA 0.549 5.098 4.550 -0.000 0.000 0.338 164 Y C -0.947 174.904 175.900 -0.081 0.000 1.055 164 Y CA -0.887 57.172 58.100 -0.069 0.000 1.023 164 Y CB 2.035 40.473 38.460 -0.037 0.000 1.287 164 Y HN 0.860 nan 8.280 nan 0.000 0.447 165 N N 6.159 124.770 118.700 -0.150 0.000 2.469 165 N HA 0.222 4.962 4.740 -0.000 0.000 0.253 165 N C 0.468 176.022 175.510 0.073 0.000 0.970 165 N CA -0.004 53.020 53.050 -0.043 0.000 0.940 165 N CB 1.181 39.592 38.487 -0.126 0.000 1.128 165 N HN 0.932 nan 8.380 nan 0.000 0.503 166 L N 3.709 125.028 121.223 0.160 0.000 1.989 166 L HA -0.165 4.174 4.340 -0.000 0.000 0.211 166 L C 1.925 178.918 176.870 0.206 0.000 1.071 166 L CA 1.335 56.301 54.840 0.211 0.000 0.749 166 L CB -0.223 41.887 42.059 0.085 0.000 0.890 166 L HN 0.622 nan 8.230 nan 0.000 0.431 167 I N -0.646 119.989 120.570 0.109 0.000 2.850 167 I HA -0.177 3.993 4.170 -0.000 0.000 0.266 167 I C 1.796 177.981 176.117 0.113 0.000 1.257 167 I CA 1.521 62.905 61.300 0.140 0.000 1.465 167 I CB -0.524 37.519 38.000 0.071 0.000 1.091 167 I HN 0.487 nan 8.210 nan 0.000 0.467 168 T N -4.127 110.416 114.554 -0.018 0.000 3.252 168 T HA 0.236 4.586 4.350 -0.000 0.000 0.295 168 T C 0.651 175.139 174.700 -0.354 0.000 0.897 168 T CA -0.059 61.967 62.100 -0.123 0.000 0.905 168 T CB 0.431 69.244 68.868 -0.092 0.000 1.202 168 T HN 0.342 nan 8.240 nan 0.000 0.592 169 Q N 0.834 120.314 119.800 -0.534 0.000 1.896 169 Q HA -0.274 4.066 4.340 -0.000 0.000 0.274 169 Q C -0.255 175.147 176.000 -0.996 0.000 2.442 169 Q CA 1.295 56.495 55.803 -1.005 0.000 0.777 169 Q CB -1.826 26.487 28.738 -0.709 0.000 1.652 169 Q HN 0.594 nan 8.270 nan 0.000 0.564 170 N N 2.239 120.593 118.700 -0.576 0.000 2.620 170 N HA -0.122 4.618 4.740 -0.000 0.000 0.293 170 N C -2.841 172.428 175.510 -0.400 0.000 1.178 170 N CA 0.984 53.806 53.050 -0.380 0.000 0.750 170 N CB -0.033 38.301 38.487 -0.255 0.000 0.949 170 N HN 0.106 nan 8.380 nan 0.000 0.555 171 P HA 0.219 nan 4.420 nan 0.000 0.282 171 P C -0.508 176.723 177.300 -0.115 0.000 1.262 171 P CA -0.330 62.644 63.100 -0.210 0.000 0.773 171 P CB 0.688 32.323 31.700 -0.108 0.000 0.879 172 L N 6.208 127.381 121.223 -0.084 0.000 2.349 172 L HA 0.520 4.860 4.340 -0.000 0.000 0.278 172 L C -2.187 174.673 176.870 -0.017 0.000 0.996 172 L CA -2.203 52.603 54.840 -0.057 0.000 0.825 172 L CB 1.625 43.639 42.059 -0.075 0.000 1.243 172 L HN 0.216 nan 8.230 nan 0.000 0.412 173 P HA 0.264 nan 4.420 nan 0.000 0.283 173 P C 0.037 177.351 177.300 0.024 0.000 1.271 173 P CA -0.331 62.781 63.100 0.020 0.000 0.841 173 P CB 1.401 33.110 31.700 0.014 0.000 1.122 174 G N -0.105 108.718 108.800 0.037 0.000 2.172 174 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.244 174 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.244 174 G C -0.296 174.633 174.900 0.048 0.000 0.743 174 G CA -0.210 44.912 45.100 0.037 0.000 1.146 174 G HN 0.437 nan 8.290 nan 0.000 0.327 175 V N 2.769 122.739 119.914 0.093 0.000 2.715 175 V HA 0.391 4.510 4.120 -0.000 0.000 0.310 175 V C 0.648 176.849 176.094 0.177 0.000 1.054 175 V CA -1.141 61.229 62.300 0.117 0.000 0.928 175 V CB 2.002 33.884 31.823 0.099 0.000 1.007 175 V HN 0.767 nan 8.190 nan 0.000 0.437 176 N N 2.653 121.443 118.700 0.150 0.000 2.417 176 N HA -0.028 4.712 4.740 -0.000 0.000 0.272 176 N C 0.675 176.339 175.510 0.256 0.000 1.304 176 N CA 0.054 53.186 53.050 0.136 0.000 0.906 176 N CB 1.042 39.587 38.487 0.096 0.000 1.135 176 N HN 0.585 nan 8.380 nan 0.000 0.483 177 V N 0.921 120.910 119.914 0.126 0.000 3.431 177 V HA 0.116 4.236 4.120 -0.000 0.000 0.303 177 V C 0.559 176.682 176.094 0.048 0.000 1.179 177 V CA 0.602 62.918 62.300 0.027 0.000 1.284 177 V CB -1.238 30.455 31.823 -0.217 0.000 1.036 177 V HN 0.732 nan 8.190 nan 0.000 0.425 178 N N -0.510 118.282 118.700 0.155 0.000 2.228 178 N HA 0.052 4.792 4.740 -0.000 0.000 0.237 178 N C 0.230 175.918 175.510 0.296 0.000 1.382 178 N CA 0.285 53.307 53.050 -0.047 0.000 0.787 178 N CB 1.304 39.526 38.487 -0.442 0.000 1.320 178 N HN 0.569 nan 8.380 nan 0.000 0.507 179 T N 1.940 116.759 114.554 0.442 0.000 2.897 179 T HA 0.359 4.708 4.350 -0.000 0.000 0.294 179 T C -2.340 172.570 174.700 0.350 0.000 1.004 179 T CA -1.070 61.226 62.100 0.326 0.000 1.106 179 T CB 1.245 70.228 68.868 0.192 0.000 0.949 179 T HN 0.028 nan 8.240 nan 0.000 0.520 180 P HA 0.277 nan 4.420 nan 0.000 0.282 180 P C -0.701 176.575 177.300 -0.041 0.000 1.287 180 P CA -0.412 62.718 63.100 0.049 0.000 0.792 180 P CB 0.259 31.980 31.700 0.035 0.000 1.163 181 N N -2.653 115.959 118.700 -0.146 0.000 2.780 181 N HA -0.077 4.663 4.740 -0.000 0.000 0.247 181 N C -1.148 174.173 175.510 -0.316 0.000 1.076 181 N CA -0.183 52.723 53.050 -0.240 0.000 0.688 181 N CB -1.326 37.070 38.487 -0.151 0.000 0.957 181 N HN 0.142 nan 8.380 nan 0.000 0.551 182 V N 1.576 121.288 119.914 -0.337 0.000 2.612 182 V HA 0.307 4.427 4.120 -0.000 0.000 0.301 182 V C -0.271 175.656 176.094 -0.279 0.000 1.059 182 V CA -0.792 61.285 62.300 -0.371 0.000 0.886 182 V CB 1.039 32.579 31.823 -0.471 0.000 1.007 182 V HN 0.127 nan 8.190 nan 0.000 0.426 183 Y N 1.982 122.219 120.300 -0.105 0.000 2.336 183 Y HA 0.510 5.060 4.550 -0.000 0.000 0.331 183 Y C 0.962 176.905 175.900 0.072 0.000 1.211 183 Y CA -0.151 57.937 58.100 -0.020 0.000 1.346 183 Y CB 1.000 39.426 38.460 -0.057 0.000 1.271 183 Y HN 0.710 nan 8.280 nan 0.000 0.538 184 A N 3.492 126.484 122.820 0.287 0.000 2.923 184 A HA 0.426 4.745 4.320 -0.000 0.000 0.306 184 A C -0.592 177.087 177.584 0.160 0.000 1.542 184 A CA -0.506 51.687 52.037 0.259 0.000 1.225 184 A CB -0.927 18.173 19.000 0.166 0.000 1.147 184 A HN 0.554 nan 8.150 nan 0.000 0.542 185 V N 2.585 122.588 119.914 0.148 0.000 2.470 185 V HA 0.027 4.147 4.120 -0.000 0.000 0.276 185 V C 0.602 176.729 176.094 0.055 0.000 1.040 185 V CA -0.234 62.113 62.300 0.079 0.000 1.008 185 V CB -0.080 31.777 31.823 0.058 0.000 0.990 185 V HN 0.907 nan 8.190 nan 0.000 0.477 186 c N 5.040 123.661 118.600 0.035 0.000 2.396 186 c HA 0.665 5.235 4.570 -0.000 0.000 0.359 186 c C 0.358 174.456 174.090 0.014 0.000 1.307 186 c CA -0.672 55.666 56.329 0.016 0.000 2.392 186 c CB 1.159 43.677 42.510 0.014 0.000 2.245 186 c HN 0.592 nan 8.230 nan 0.000 0.615 187 V N 2.195 122.109 119.914 0.000 0.000 2.462 187 V HA 0.298 4.418 4.120 -0.000 0.000 0.288 187 V C -0.485 175.616 176.094 0.012 0.000 1.020 187 V CA -0.171 62.134 62.300 0.008 0.000 0.857 187 V CB 1.225 33.011 31.823 -0.062 0.000 1.013 187 V HN 0.880 nan 8.190 nan 0.000 0.431 188 E N 0.000 120.221 120.200 0.035 0.000 2.725 188 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 188 E CA 0.000 56.408 56.400 0.014 0.000 0.976 188 E CB 0.000 29.698 29.700 -0.003 0.000 0.812 188 E HN 0.000 nan 8.360 nan 0.000 0.440