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 2ial_1_B DATA FIRST_RESID 2 DATA SEQUENCE AGVTQTPKFR ILKIGQSMTL QcTQDMNHNY MYWYRQDPGM GLKLIYYSVG DATA SEQUENCE AGITDKGEVP NGYNVSRSTT EDFPLRLELA APSQTSVYFc ASTYHGTGYF DATA SEQUENCE GEGSWLTVVE DLNKVFPPEV AVFEPSEAEI SHTQKATLVc LATGFFPDHV DATA SEQUENCE ELSWWVNGKE VHSGVCTDPQ PLKEQPALND SRYALSSRLR VSATFWQNPR DATA SEQUENCE NHFRcQVQFY GLSENDEWTQ DRAKPVTQIV SAEAWGRAD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.571 177.584 -0.022 0.000 1.274 2 A CA 0.000 52.025 52.037 -0.020 0.000 0.836 2 A CB 0.000 19.001 19.000 0.002 0.000 0.831 3 G N -0.439 108.325 108.800 -0.060 0.000 2.525 3 G HA2 0.103 4.063 3.960 0.000 0.000 0.248 3 G HA3 0.103 4.063 3.960 0.000 0.000 0.248 3 G C -0.020 174.840 174.900 -0.068 0.000 1.238 3 G CA -0.188 44.873 45.100 -0.066 0.000 0.926 3 G HN 1.696 nan 8.290 nan 0.000 0.574 4 V N 1.927 121.831 119.914 -0.016 0.000 2.432 4 V HA 0.570 4.690 4.120 0.000 0.000 0.271 4 V C 0.976 177.078 176.094 0.014 0.000 1.046 4 V CA 0.784 63.076 62.300 -0.013 0.000 0.945 4 V CB 0.720 32.551 31.823 0.013 0.000 0.992 4 V HN 1.457 nan 8.190 nan 0.000 0.471 5 T N 3.759 118.314 114.554 0.002 0.000 2.812 5 T HA 0.666 5.016 4.350 0.000 0.000 0.282 5 T C -0.691 174.031 174.700 0.036 0.000 0.990 5 T CA -0.813 61.303 62.100 0.027 0.000 0.960 5 T CB 1.603 70.484 68.868 0.021 0.000 0.948 5 T HN 0.771 nan 8.240 nan 0.000 0.438 6 Q N 2.139 121.974 119.800 0.059 0.000 2.345 6 Q HA 0.757 5.097 4.340 0.000 0.000 0.268 6 Q C -0.650 175.400 176.000 0.083 0.000 1.054 6 Q CA -1.006 54.852 55.803 0.092 0.000 0.835 6 Q CB 2.092 30.902 28.738 0.120 0.000 1.339 6 Q HN 0.809 nan 8.270 nan 0.000 0.447 7 T N -2.458 112.151 114.554 0.091 0.000 2.838 7 T HA 0.631 4.981 4.350 0.000 0.000 0.292 7 T C -2.714 172.007 174.700 0.036 0.000 1.113 7 T CA -2.006 60.123 62.100 0.049 0.000 1.008 7 T CB 1.227 70.119 68.868 0.039 0.000 1.259 7 T HN 0.599 nan 8.240 nan 0.000 0.520 8 P HA -0.047 nan 4.420 nan 0.000 0.269 8 P C 0.243 177.503 177.300 -0.066 0.000 1.185 8 P CA 0.116 63.209 63.100 -0.012 0.000 0.769 8 P CB 0.882 32.583 31.700 0.002 0.000 0.809 9 K N 0.903 121.218 120.400 -0.142 0.000 2.155 9 K HA -0.006 4.314 4.320 0.000 0.000 0.203 9 K C 0.054 176.242 176.600 -0.688 0.000 1.052 9 K CA 0.955 57.019 56.287 -0.371 0.000 0.948 9 K CB 0.030 32.242 32.500 -0.479 0.000 0.728 9 K HN 0.380 nan 8.250 nan 0.000 0.448 10 F N -0.244 119.570 119.950 -0.227 0.000 2.569 10 F HA 0.432 4.959 4.527 0.000 0.000 0.312 10 F C -0.412 175.314 175.800 -0.123 0.000 1.109 10 F CA -1.030 56.784 58.000 -0.310 0.000 0.919 10 F CB 2.088 40.755 39.000 -0.553 0.000 1.211 10 F HN -0.235 nan 8.300 nan 0.000 0.446 11 R N 2.463 123.050 120.500 0.145 0.000 2.604 11 R HA 0.734 5.074 4.340 0.000 0.000 0.270 11 R C -2.185 174.281 176.300 0.277 0.000 1.052 11 R CA -0.490 55.717 56.100 0.177 0.000 0.902 11 R CB 1.509 31.857 30.300 0.081 0.000 1.233 11 R HN 0.665 nan 8.270 nan 0.000 0.455 12 I N 4.910 125.604 120.570 0.208 0.000 2.377 12 I HA 0.428 4.598 4.170 0.000 0.000 0.293 12 I C -0.563 175.628 176.117 0.123 0.000 0.987 12 I CA -0.686 60.717 61.300 0.171 0.000 1.185 12 I CB 1.502 39.574 38.000 0.120 0.000 1.341 12 I HN 0.359 nan 8.210 nan 0.000 0.455 13 L N 5.877 127.172 121.223 0.120 0.000 2.362 13 L HA 0.498 4.838 4.340 0.000 0.000 0.271 13 L C -0.142 176.786 176.870 0.098 0.000 1.002 13 L CA -0.873 54.020 54.840 0.088 0.000 0.818 13 L CB 2.133 44.229 42.059 0.061 0.000 1.298 13 L HN 0.522 nan 8.230 nan 0.000 0.420 14 K N 2.437 122.887 120.400 0.083 0.000 2.237 14 K HA 0.309 4.629 4.320 0.000 0.000 0.270 14 K C -0.061 176.573 176.600 0.057 0.000 1.015 14 K CA -0.555 55.780 56.287 0.079 0.000 0.949 14 K CB 1.172 33.716 32.500 0.074 0.000 0.976 14 K HN 0.569 nan 8.250 nan 0.000 0.472 15 I N 3.477 124.080 120.570 0.054 0.000 2.821 15 I HA -0.106 4.064 4.170 0.000 0.000 0.294 15 I C 0.892 177.021 176.117 0.021 0.000 1.210 15 I CA 1.965 63.287 61.300 0.037 0.000 1.430 15 I CB -0.066 37.956 38.000 0.037 0.000 1.356 15 I HN 1.046 nan 8.210 nan 0.000 0.563 16 G N 4.722 113.526 108.800 0.007 0.000 2.234 16 G HA2 -0.238 3.722 3.960 0.000 0.000 0.235 16 G HA3 -0.238 3.722 3.960 0.000 0.000 0.235 16 G C 0.248 175.144 174.900 -0.007 0.000 0.997 16 G CA 0.055 45.153 45.100 -0.003 0.000 0.623 16 G HN 0.659 nan 8.290 nan 0.000 0.514 17 Q N 0.827 120.627 119.800 0.000 0.000 2.382 17 Q HA 0.584 4.925 4.340 0.000 0.000 0.229 17 Q C 0.310 176.296 176.000 -0.023 0.000 1.006 17 Q CA 0.444 56.244 55.803 -0.004 0.000 0.916 17 Q CB 1.033 29.777 28.738 0.011 0.000 1.235 17 Q HN 0.527 nan 8.270 nan 0.000 0.512 18 S N 0.493 116.175 115.700 -0.030 0.000 2.664 18 S HA 0.821 5.291 4.470 0.000 0.000 0.304 18 S C -0.451 174.117 174.600 -0.053 0.000 1.099 18 S CA -0.903 57.267 58.200 -0.051 0.000 1.003 18 S CB 1.778 64.946 63.200 -0.054 0.000 1.092 18 S HN 0.646 nan 8.310 nan 0.000 0.525 19 M N 0.909 120.460 119.600 -0.081 0.000 2.562 19 M HA 0.343 4.823 4.480 0.000 0.000 0.281 19 M C -2.071 174.148 176.300 -0.134 0.000 1.195 19 M CA -0.171 55.074 55.300 -0.092 0.000 0.888 19 M CB 2.395 34.934 32.600 -0.102 0.000 1.731 19 M HN 0.802 nan 8.290 nan 0.000 0.493 20 T N 3.784 118.260 114.554 -0.130 0.000 2.809 20 T HA 0.557 4.907 4.350 0.000 0.000 0.284 20 T C -0.721 173.877 174.700 -0.171 0.000 0.992 20 T CA -0.508 61.494 62.100 -0.164 0.000 0.957 20 T CB 1.117 69.917 68.868 -0.113 0.000 0.942 20 T HN 0.493 nan 8.240 nan 0.000 0.439 21 L N 4.041 125.094 121.223 -0.283 0.000 2.281 21 L HA 0.318 4.658 4.340 0.000 0.000 0.285 21 L C 0.619 177.479 176.870 -0.018 0.000 1.074 21 L CA -0.730 53.975 54.840 -0.224 0.000 0.817 21 L CB 0.592 42.340 42.059 -0.519 0.000 1.168 21 L HN 0.395 nan 8.230 nan 0.000 0.434 22 Q N 2.417 122.276 119.800 0.099 0.000 2.259 22 Q HA 0.325 4.665 4.340 0.000 0.000 0.246 22 Q C -0.618 175.561 176.000 0.297 0.000 0.920 22 Q CA -0.218 55.684 55.803 0.166 0.000 0.895 22 Q CB 2.361 31.151 28.738 0.086 0.000 1.220 22 Q HN 0.676 nan 8.270 nan 0.000 0.439 23 c N 1.983 120.744 118.600 0.269 0.000 2.516 23 c HA 0.637 5.207 4.570 0.000 0.000 0.338 23 c C -0.809 173.331 174.090 0.083 0.000 1.132 23 c CA -0.092 56.312 56.329 0.124 0.000 1.310 23 c CB 0.985 43.462 42.510 -0.055 0.000 1.898 23 c HN 0.815 nan 8.230 nan 0.000 0.452 24 T N 5.540 120.114 114.554 0.033 0.000 2.841 24 T HA 0.587 4.937 4.350 0.000 0.000 0.283 24 T C -1.170 173.509 174.700 -0.036 0.000 1.000 24 T CA -0.310 61.795 62.100 0.008 0.000 0.977 24 T CB 1.610 70.482 68.868 0.006 0.000 0.979 24 T HN 0.807 nan 8.240 nan 0.000 0.446 25 Q N 2.755 122.514 119.800 -0.068 0.000 2.274 25 Q HA 0.228 4.568 4.340 0.000 0.000 0.268 25 Q C -1.277 174.620 176.000 -0.172 0.000 1.015 25 Q CA -0.560 55.162 55.803 -0.135 0.000 0.775 25 Q CB 1.672 30.334 28.738 -0.127 0.000 1.256 25 Q HN 0.833 nan 8.270 nan 0.000 0.442 26 D N 4.132 124.408 120.400 -0.206 0.000 2.559 26 D HA 0.140 4.780 4.640 0.000 0.000 0.234 26 D C 0.531 176.667 176.300 -0.274 0.000 1.226 26 D CA -0.119 53.765 54.000 -0.194 0.000 0.830 26 D CB 0.175 40.894 40.800 -0.135 0.000 1.028 26 D HN 0.541 nan 8.370 nan 0.000 0.492 27 M N -0.523 118.812 119.600 -0.441 0.000 2.333 27 M HA 0.161 4.641 4.480 0.000 0.000 0.257 27 M C -0.324 175.661 176.300 -0.525 0.000 1.078 27 M CA -0.157 54.780 55.300 -0.604 0.000 1.005 27 M CB -0.231 31.693 32.600 -1.127 0.000 1.444 27 M HN -0.163 nan 8.290 nan 0.000 0.496 28 N N 0.470 118.957 118.700 -0.354 0.000 2.776 28 N HA -0.170 4.570 4.740 0.000 0.000 0.250 28 N C -0.681 174.774 175.510 -0.093 0.000 1.112 28 N CA 0.407 53.337 53.050 -0.200 0.000 0.733 28 N CB -1.481 36.908 38.487 -0.163 0.000 1.097 28 N HN 0.593 nan 8.380 nan 0.000 0.558 29 H N -0.435 118.517 119.070 -0.196 0.000 2.732 29 H HA 0.155 4.711 4.556 0.000 0.000 0.351 29 H C 0.998 176.254 175.328 -0.119 0.000 1.090 29 H CA -0.811 55.171 56.048 -0.110 0.000 1.431 29 H CB 0.755 30.481 29.762 -0.060 0.000 1.447 29 H HN 0.205 nan 8.280 nan 0.000 0.582 30 N N 1.568 120.252 118.700 -0.028 0.000 2.336 30 N HA -0.083 4.657 4.740 0.000 0.000 0.177 30 N C -0.482 174.849 175.510 -0.298 0.000 1.018 30 N CA 0.797 53.694 53.050 -0.255 0.000 0.878 30 N CB 0.301 38.509 38.487 -0.465 0.000 0.997 30 N HN 0.463 nan 8.380 nan 0.000 0.433 31 Y N 0.870 121.176 120.300 0.010 0.000 2.350 31 Y HA 0.421 4.971 4.550 0.000 0.000 0.340 31 Y C 0.448 176.252 175.900 -0.161 0.000 1.006 31 Y CA -0.066 57.983 58.100 -0.085 0.000 1.166 31 Y CB 0.656 39.180 38.460 0.105 0.000 1.168 31 Y HN -0.228 nan 8.280 nan 0.000 0.502 32 M N 3.679 123.070 119.600 -0.349 0.000 2.572 32 M HA 0.534 5.014 4.480 0.000 0.000 0.299 32 M C -1.690 174.289 176.300 -0.536 0.000 1.205 32 M CA -0.832 54.269 55.300 -0.332 0.000 0.876 32 M CB 2.636 35.025 32.600 -0.352 0.000 1.728 32 M HN 0.485 nan 8.290 nan 0.000 0.458 33 Y N -0.551 119.839 120.300 0.150 0.000 2.492 33 Y HA 0.480 5.031 4.550 0.000 0.000 0.346 33 Y C -1.457 174.443 175.900 -0.001 0.000 0.997 33 Y CA -0.819 57.368 58.100 0.145 0.000 1.025 33 Y CB 1.476 39.898 38.460 -0.063 0.000 1.263 33 Y HN 0.642 nan 8.280 nan 0.000 0.454 34 W N 2.597 123.970 121.300 0.122 0.000 2.587 34 W HA 0.649 5.309 4.660 0.000 0.000 0.324 34 W C -1.361 175.039 176.519 -0.199 0.000 1.040 34 W CA -0.627 56.725 57.345 0.012 0.000 1.222 34 W CB 1.321 30.728 29.460 -0.089 0.000 1.381 34 W HN 0.405 nan 8.180 nan 0.000 0.483 35 Y N 2.011 122.620 120.300 0.516 0.000 2.524 35 Y HA 0.602 5.153 4.550 0.000 0.000 0.344 35 Y C 0.235 176.276 175.900 0.234 0.000 1.012 35 Y CA -1.520 56.786 58.100 0.344 0.000 1.068 35 Y CB 1.751 40.425 38.460 0.357 0.000 1.249 35 Y HN 0.325 nan 8.280 nan 0.000 0.468 36 R N 1.033 121.642 120.500 0.181 0.000 2.778 36 R HA 0.659 4.999 4.340 0.000 0.000 0.277 36 R C -1.482 174.808 176.300 -0.017 0.000 0.977 36 R CA -1.130 54.864 56.100 -0.178 0.000 0.950 36 R CB 2.172 32.175 30.300 -0.495 0.000 1.165 36 R HN 0.716 nan 8.270 nan 0.000 0.474 37 Q N 1.977 121.719 119.800 -0.097 0.000 2.290 37 Q HA 0.211 4.551 4.340 0.000 0.000 0.269 37 Q C -1.371 174.591 176.000 -0.063 0.000 1.016 37 Q CA -0.757 55.041 55.803 -0.007 0.000 0.754 37 Q CB 1.841 30.662 28.738 0.138 0.000 1.247 37 Q HN 0.634 nan 8.270 nan 0.000 0.451 38 D N 4.874 125.259 120.400 -0.025 0.000 2.329 38 D HA 0.230 4.870 4.640 0.000 0.000 0.246 38 D C -2.245 174.078 176.300 0.039 0.000 1.111 38 D CA -1.356 52.647 54.000 0.005 0.000 0.941 38 D CB 0.701 41.517 40.800 0.027 0.000 1.169 38 D HN 0.395 nan 8.370 nan 0.000 0.441 39 P HA -0.015 nan 4.420 nan 0.000 0.257 39 P C 0.828 178.171 177.300 0.072 0.000 1.162 39 P CA 0.622 63.778 63.100 0.094 0.000 0.762 39 P CB 0.134 31.907 31.700 0.122 0.000 0.753 40 G N 2.218 111.056 108.800 0.064 0.000 2.148 40 G HA2 -0.230 3.730 3.960 0.000 0.000 0.254 40 G HA3 -0.230 3.730 3.960 0.000 0.000 0.254 40 G C 0.167 175.082 174.900 0.026 0.000 0.981 40 G CA 0.073 45.199 45.100 0.044 0.000 0.670 40 G HN 0.446 nan 8.290 nan 0.000 0.528 41 M N -0.257 119.356 119.600 0.022 0.000 2.872 41 M HA 0.681 5.161 4.480 0.000 0.000 0.290 41 M C 1.133 177.426 176.300 -0.012 0.000 1.180 41 M CA -0.174 55.131 55.300 0.009 0.000 0.839 41 M CB 0.391 33.003 32.600 0.019 0.000 1.667 41 M HN 0.257 nan 8.290 nan 0.000 0.512 42 G N 0.487 109.276 108.800 -0.017 0.000 2.557 42 G HA2 0.623 4.583 3.960 0.000 0.000 0.292 42 G HA3 0.623 4.583 3.960 0.000 0.000 0.292 42 G C -0.557 174.328 174.900 -0.027 0.000 1.237 42 G CA -0.830 44.243 45.100 -0.044 0.000 0.978 42 G HN 0.561 nan 8.290 nan 0.000 0.498 43 L N 0.144 121.329 121.223 -0.064 0.000 2.326 43 L HA 0.417 4.758 4.340 0.000 0.000 0.278 43 L C 0.182 177.142 176.870 0.150 0.000 1.092 43 L CA -0.317 54.529 54.840 0.010 0.000 0.810 43 L CB 0.960 42.891 42.059 -0.212 0.000 1.153 43 L HN 0.317 nan 8.230 nan 0.000 0.439 44 K N 3.122 123.678 120.400 0.259 0.000 2.292 44 K HA 0.419 4.739 4.320 0.000 0.000 0.257 44 K C -0.945 175.848 176.600 0.322 0.000 0.940 44 K CA -1.034 55.394 56.287 0.235 0.000 0.811 44 K CB 2.675 35.250 32.500 0.125 0.000 1.120 44 K HN 0.290 nan 8.250 nan 0.000 0.428 45 L N 4.730 126.099 121.223 0.244 0.000 2.410 45 L HA 0.139 4.479 4.340 0.000 0.000 0.273 45 L C 0.627 177.493 176.870 -0.007 0.000 1.144 45 L CA 0.659 55.492 54.840 -0.012 0.000 0.863 45 L CB 0.209 42.260 42.059 -0.014 0.000 1.140 45 L HN 0.714 nan 8.230 nan 0.000 0.463 46 I N 4.364 124.917 120.570 -0.028 0.000 2.499 46 I HA 0.050 4.220 4.170 0.000 0.000 0.243 46 I C -0.335 175.745 176.117 -0.061 0.000 1.085 46 I CA 0.325 61.600 61.300 -0.042 0.000 1.422 46 I CB 0.054 37.962 38.000 -0.154 0.000 1.165 46 I HN 0.439 nan 8.210 nan 0.000 0.440 47 Y N -0.782 119.600 120.300 0.137 0.000 2.571 47 Y HA 0.432 4.983 4.550 0.000 0.000 0.341 47 Y C -0.941 175.218 175.900 0.432 0.000 1.076 47 Y CA -1.214 57.033 58.100 0.244 0.000 1.029 47 Y CB 1.945 40.507 38.460 0.170 0.000 1.308 47 Y HN 0.048 nan 8.280 nan 0.000 0.461 48 Y N -0.780 119.771 120.300 0.418 0.000 2.615 48 Y HA 0.830 5.381 4.550 0.000 0.000 0.341 48 Y C -1.195 174.700 175.900 -0.009 0.000 1.089 48 Y CA -1.613 56.572 58.100 0.142 0.000 1.049 48 Y CB 1.939 40.348 38.460 -0.085 0.000 1.296 48 Y HN 0.414 nan 8.280 nan 0.000 0.470 49 S N 1.137 116.554 115.700 -0.473 0.000 2.619 49 S HA 0.439 4.909 4.470 0.000 0.000 0.280 49 S C -0.126 174.281 174.600 -0.322 0.000 1.150 49 S CA -0.204 57.674 58.200 -0.536 0.000 0.978 49 S CB 1.116 63.780 63.200 -0.893 0.000 1.041 49 S HN 1.445 nan 8.310 nan 0.000 0.485 50 V N 2.185 122.022 119.914 -0.128 0.000 3.623 50 V HA 0.688 4.808 4.120 0.000 0.000 0.271 50 V C 0.903 176.873 176.094 -0.207 0.000 1.248 50 V CA 0.797 63.125 62.300 0.046 0.000 1.156 50 V CB -0.806 31.176 31.823 0.266 0.000 0.870 50 V HN 1.119 nan 8.190 nan 0.000 0.453 51 G N -1.096 107.568 108.800 -0.226 0.000 2.325 51 G HA2 0.554 4.514 3.960 0.000 0.000 0.297 51 G HA3 0.554 4.514 3.960 0.000 0.000 0.297 51 G C -0.562 174.231 174.900 -0.178 0.000 1.448 51 G CA -0.415 44.557 45.100 -0.213 0.000 0.838 51 G HN 0.926 nan 8.290 nan 0.000 0.579 52 A N -0.662 122.074 122.820 -0.140 0.000 2.567 52 A HA 0.547 4.867 4.320 0.000 0.000 0.240 52 A C 1.817 179.352 177.584 -0.081 0.000 1.053 52 A CA 1.940 53.916 52.037 -0.102 0.000 0.755 52 A CB -0.320 18.634 19.000 -0.075 0.000 0.978 52 A HN 2.891 nan 8.150 nan 0.000 0.507 53 G N 1.070 109.832 108.800 -0.063 0.000 2.162 53 G HA2 -0.227 3.733 3.960 0.000 0.000 0.260 53 G HA3 -0.227 3.733 3.960 0.000 0.000 0.260 53 G C 0.007 174.876 174.900 -0.052 0.000 0.976 53 G CA 0.589 45.661 45.100 -0.045 0.000 0.655 53 G HN 1.010 nan 8.290 nan 0.000 0.533 54 I N 1.442 121.963 120.570 -0.082 0.000 2.447 54 I HA 0.594 4.764 4.170 0.000 0.000 0.287 54 I C 0.115 176.157 176.117 -0.125 0.000 1.023 54 I CA -0.227 61.019 61.300 -0.089 0.000 1.083 54 I CB 2.349 40.293 38.000 -0.092 0.000 1.245 54 I HN 0.261 nan 8.210 nan 0.000 0.434 55 T N 0.801 115.299 114.554 -0.093 0.000 2.916 55 T HA 0.596 4.946 4.350 0.000 0.000 0.305 55 T C -1.269 173.377 174.700 -0.090 0.000 1.119 55 T CA -0.838 61.213 62.100 -0.081 0.000 1.008 55 T CB 2.725 71.632 68.868 0.065 0.000 1.129 55 T HN 0.394 nan 8.240 nan 0.000 0.480 56 D N 0.975 121.259 120.400 -0.193 0.000 2.756 56 D HA 0.282 4.922 4.640 0.000 0.000 0.226 56 D C -0.600 175.679 176.300 -0.036 0.000 1.186 56 D CA -0.735 53.157 54.000 -0.181 0.000 0.845 56 D CB 2.581 43.094 40.800 -0.479 0.000 1.610 56 D HN 0.538 nan 8.370 nan 0.000 0.465 57 K N 0.581 120.939 120.400 -0.069 0.000 2.489 57 K HA 0.276 4.596 4.320 0.000 0.000 0.278 57 K C 0.672 177.228 176.600 -0.074 0.000 1.000 57 K CA 0.087 56.140 56.287 -0.390 0.000 1.012 57 K CB 0.766 33.130 32.500 -0.227 0.000 0.903 57 K HN 0.442 nan 8.250 nan 0.000 0.485 58 G N 1.921 110.624 108.800 -0.162 0.000 2.882 58 G HA2 0.007 3.967 3.960 0.000 0.000 0.164 58 G HA3 0.007 3.967 3.960 0.000 0.000 0.164 58 G C 0.376 175.274 174.900 -0.004 0.000 1.429 58 G CA -0.213 44.913 45.100 0.044 0.000 1.059 58 G HN 0.681 nan 8.290 nan 0.000 0.581 59 E N -1.150 119.059 120.200 0.015 0.000 2.112 59 E HA 0.018 4.368 4.350 0.000 0.000 0.190 59 E C 0.984 177.599 176.600 0.025 0.000 0.979 59 E CA 0.995 57.410 56.400 0.026 0.000 0.814 59 E CB 0.207 29.936 29.700 0.049 0.000 0.762 59 E HN 0.258 nan 8.360 nan 0.000 0.460 60 V N -1.518 118.412 119.914 0.025 0.000 2.468 60 V HA 0.251 4.371 4.120 0.000 0.000 0.256 60 V C -2.294 173.867 176.094 0.112 0.000 0.998 60 V CA -1.163 61.180 62.300 0.072 0.000 1.114 60 V CB 0.819 32.706 31.823 0.107 0.000 1.378 60 V HN -0.034 nan 8.190 nan 0.000 0.573 61 P HA 0.045 nan 4.420 nan 0.000 0.236 61 P C 0.241 177.734 177.300 0.321 0.000 1.177 61 P CA 0.294 63.414 63.100 0.034 0.000 0.773 61 P CB 0.234 31.725 31.700 -0.348 0.000 0.878 62 N N 0.986 119.814 118.700 0.213 0.000 2.468 62 N HA 0.238 4.979 4.740 0.000 0.000 0.265 62 N C 1.622 177.136 175.510 0.006 0.000 1.199 62 N CA 1.574 54.696 53.050 0.120 0.000 0.928 62 N CB -0.271 38.257 38.487 0.068 0.000 1.059 62 N HN 0.175 nan 8.380 nan 0.000 0.467 63 G N 1.000 109.757 108.800 -0.072 0.000 2.175 63 G HA2 -0.256 3.704 3.960 0.000 0.000 0.244 63 G HA3 -0.256 3.704 3.960 0.000 0.000 0.244 63 G C -0.527 174.099 174.900 -0.458 0.000 0.982 63 G CA -0.000 44.925 45.100 -0.292 0.000 0.641 63 G HN 0.549 nan 8.290 nan 0.000 0.527 64 Y N -0.036 120.309 120.300 0.076 0.000 2.562 64 Y HA 0.683 5.234 4.550 0.000 0.000 0.343 64 Y C 0.446 176.342 175.900 -0.006 0.000 1.025 64 Y CA -0.981 57.136 58.100 0.028 0.000 1.082 64 Y CB 1.881 40.406 38.460 0.109 0.000 1.264 64 Y HN 0.180 nan 8.280 nan 0.000 0.478 65 N N -0.484 118.190 118.700 -0.043 0.000 2.525 65 N HA 0.789 5.529 4.740 0.000 0.000 0.270 65 N C -2.001 173.223 175.510 -0.476 0.000 1.321 65 N CA -0.701 52.160 53.050 -0.315 0.000 0.797 65 N CB 2.749 41.127 38.487 -0.183 0.000 1.529 65 N HN 0.245 nan 8.380 nan 0.000 0.491 66 V N 0.351 119.918 119.914 -0.578 0.000 3.114 66 V HA 0.757 4.877 4.120 0.000 0.000 0.308 66 V C -1.191 174.793 176.094 -0.182 0.000 1.168 66 V CA -0.418 61.620 62.300 -0.438 0.000 1.015 66 V CB 2.164 33.658 31.823 -0.549 0.000 1.050 66 V HN 0.900 nan 8.190 nan 0.000 0.433 67 S N 2.691 118.374 115.700 -0.028 0.000 2.564 67 S HA 0.839 5.309 4.470 0.000 0.000 0.274 67 S C -0.970 173.764 174.600 0.223 0.000 1.124 67 S CA -0.914 57.325 58.200 0.066 0.000 0.869 67 S CB 2.414 65.618 63.200 0.006 0.000 1.105 67 S HN 0.720 nan 8.310 nan 0.000 0.472 68 R N 1.128 121.713 120.500 0.142 0.000 2.653 68 R HA 0.379 4.719 4.340 0.000 0.000 0.269 68 R C 0.782 177.098 176.300 0.026 0.000 1.603 68 R CA 0.337 56.503 56.100 0.109 0.000 1.671 68 R CB -0.088 30.200 30.300 -0.020 0.000 1.300 68 R HN 0.833 nan 8.270 nan 0.000 0.668 69 S N -1.271 114.448 115.700 0.031 0.000 2.481 69 S HA -0.029 4.441 4.470 0.000 0.000 0.231 69 S C 0.811 175.406 174.600 -0.008 0.000 0.996 69 S CA 0.802 59.005 58.200 0.005 0.000 0.942 69 S CB -0.141 63.062 63.200 0.005 0.000 0.768 69 S HN 0.546 nan 8.310 nan 0.000 0.520 70 T N -3.682 110.868 114.554 -0.006 0.000 2.864 70 T HA 0.478 4.828 4.350 0.000 0.000 0.299 70 T C 0.610 175.288 174.700 -0.038 0.000 1.166 70 T CA -0.319 61.768 62.100 -0.022 0.000 1.007 70 T CB 1.218 70.077 68.868 -0.014 0.000 1.219 70 T HN -0.114 nan 8.240 nan 0.000 0.506 71 T N 0.887 115.407 114.554 -0.056 0.000 2.821 71 T HA -0.042 4.308 4.350 0.000 0.000 0.267 71 T C 1.546 176.203 174.700 -0.070 0.000 1.046 71 T CA 1.772 63.825 62.100 -0.079 0.000 1.139 71 T CB -0.338 68.479 68.868 -0.085 0.000 0.871 71 T HN 0.748 nan 8.240 nan 0.000 0.454 72 E N 1.165 121.334 120.200 -0.052 0.000 2.150 72 E HA -0.005 4.345 4.350 0.000 0.000 0.193 72 E C 0.277 176.875 176.600 -0.004 0.000 0.985 72 E CA 0.773 57.145 56.400 -0.046 0.000 0.814 72 E CB 0.111 29.784 29.700 -0.044 0.000 0.752 72 E HN 0.582 nan 8.360 nan 0.000 0.466 73 D N -0.481 119.940 120.400 0.035 0.000 2.362 73 D HA 0.204 4.844 4.640 0.000 0.000 0.247 73 D C -0.982 175.454 176.300 0.226 0.000 1.050 73 D CA -0.562 53.499 54.000 0.101 0.000 0.839 73 D CB 1.799 42.645 40.800 0.076 0.000 1.283 73 D HN -0.090 nan 8.370 nan 0.000 0.477 74 F N 3.363 123.355 119.950 0.069 0.000 2.710 74 F HA 0.253 4.781 4.527 0.000 0.000 0.345 74 F C -2.643 173.363 175.800 0.344 0.000 1.362 74 F CA -2.661 55.423 58.000 0.140 0.000 1.175 74 F CB 1.091 40.137 39.000 0.077 0.000 1.561 74 F HN -0.018 nan 8.300 nan 0.000 0.593 75 P HA 0.144 nan 4.420 nan 0.000 0.271 75 P C -0.810 176.323 177.300 -0.278 0.000 1.216 75 P CA -0.216 62.894 63.100 0.016 0.000 0.771 75 P CB 2.002 33.695 31.700 -0.012 0.000 0.864 76 L N 4.026 124.927 121.223 -0.536 0.000 2.280 76 L HA 0.484 4.824 4.340 0.000 0.000 0.287 76 L C 0.222 176.769 176.870 -0.537 0.000 1.023 76 L CA -0.752 53.565 54.840 -0.872 0.000 0.819 76 L CB 0.816 41.794 42.059 -1.803 0.000 1.212 76 L HN 0.267 nan 8.230 nan 0.000 0.420 77 R N 4.219 124.501 120.500 -0.363 0.000 2.312 77 R HA 0.617 4.958 4.340 0.000 0.000 0.311 77 R C -1.444 174.755 176.300 -0.170 0.000 1.004 77 R CA -0.443 55.514 56.100 -0.237 0.000 0.902 77 R CB 0.753 30.947 30.300 -0.177 0.000 1.073 77 R HN 0.649 nan 8.270 nan 0.000 0.457 78 L N 4.722 125.842 121.223 -0.172 0.000 2.283 78 L HA 0.275 4.615 4.340 0.000 0.000 0.281 78 L C 0.937 177.726 176.870 -0.136 0.000 1.033 78 L CA 0.076 54.819 54.840 -0.162 0.000 0.848 78 L CB 1.528 43.484 42.059 -0.172 0.000 1.226 78 L HN 0.747 nan 8.230 nan 0.000 0.429 79 E N 2.008 122.132 120.200 -0.127 0.000 2.106 79 E HA -0.006 4.344 4.350 0.000 0.000 0.192 79 E C 0.123 176.676 176.600 -0.077 0.000 0.984 79 E CA 0.873 57.218 56.400 -0.093 0.000 0.806 79 E CB 0.305 29.958 29.700 -0.079 0.000 0.750 79 E HN 0.377 nan 8.360 nan 0.000 0.458 80 L N -0.326 120.844 121.223 -0.089 0.000 2.617 80 L HA 0.413 4.753 4.340 0.000 0.000 0.259 80 L C -1.200 175.628 176.870 -0.070 0.000 0.995 80 L CA -0.388 54.414 54.840 -0.064 0.000 0.899 80 L CB 1.273 43.300 42.059 -0.054 0.000 1.181 80 L HN -0.140 nan 8.230 nan 0.000 0.437 81 A N 3.602 126.392 122.820 -0.050 0.000 2.450 81 A HA 0.778 5.098 4.320 0.000 0.000 0.255 81 A C 0.281 177.855 177.584 -0.017 0.000 1.096 81 A CA 0.419 52.432 52.037 -0.039 0.000 0.778 81 A CB 0.263 19.259 19.000 -0.008 0.000 1.031 81 A HN 1.133 nan 8.150 nan 0.000 0.494 82 A N 3.960 126.770 122.820 -0.017 0.000 2.355 82 A HA 0.764 5.084 4.320 0.000 0.000 0.324 82 A C -1.793 175.819 177.584 0.046 0.000 1.117 82 A CA -1.847 50.194 52.037 0.007 0.000 0.785 82 A CB 0.836 19.828 19.000 -0.014 0.000 1.254 82 A HN 0.501 nan 8.150 nan 0.000 0.453 83 P HA -0.219 nan 4.420 nan 0.000 0.217 83 P C 1.591 178.953 177.300 0.103 0.000 1.148 83 P CA 2.275 65.430 63.100 0.091 0.000 0.834 83 P CB 0.103 31.851 31.700 0.080 0.000 0.783 84 S N -1.196 114.554 115.700 0.082 0.000 2.507 84 S HA -0.169 4.301 4.470 0.000 0.000 0.235 84 S C 1.700 176.378 174.600 0.129 0.000 0.988 84 S CA 0.819 59.075 58.200 0.093 0.000 0.944 84 S CB -1.026 62.217 63.200 0.072 0.000 0.762 84 S HN 0.295 nan 8.310 nan 0.000 0.526 85 Q N 0.998 120.882 119.800 0.141 0.000 2.403 85 Q HA 0.126 4.466 4.340 0.000 0.000 0.203 85 Q C -0.234 175.946 176.000 0.299 0.000 0.932 85 Q CA 0.127 56.078 55.803 0.247 0.000 0.945 85 Q CB -0.030 28.802 28.738 0.157 0.000 1.045 85 Q HN 0.430 nan 8.270 nan 0.000 0.511 86 T N 1.120 115.803 114.554 0.216 0.000 2.792 86 T HA 0.163 4.514 4.350 0.000 0.000 0.286 86 T C -0.124 174.667 174.700 0.152 0.000 0.970 86 T CA 0.369 62.600 62.100 0.219 0.000 1.187 86 T CB 0.401 69.397 68.868 0.214 0.000 0.915 86 T HN 0.038 nan 8.240 nan 0.000 0.529 87 S N 1.990 117.757 115.700 0.113 0.000 2.643 87 S HA 0.481 4.952 4.470 0.000 0.000 0.266 87 S C -1.375 173.059 174.600 -0.276 0.000 1.130 87 S CA -0.799 57.314 58.200 -0.145 0.000 0.817 87 S CB 0.914 63.860 63.200 -0.422 0.000 1.107 87 S HN 0.411 nan 8.310 nan 0.000 0.471 88 V N 2.695 122.299 119.914 -0.517 0.000 2.427 88 V HA 0.543 4.664 4.120 0.000 0.000 0.286 88 V C -1.373 174.185 176.094 -0.894 0.000 1.034 88 V CA -0.344 61.439 62.300 -0.861 0.000 0.893 88 V CB 0.771 31.841 31.823 -1.255 0.000 0.982 88 V HN 0.761 nan 8.190 nan 0.000 0.452 89 Y N 4.025 123.929 120.300 -0.660 0.000 2.352 89 Y HA 0.708 5.258 4.550 0.000 0.000 0.339 89 Y C -0.474 175.246 175.900 -0.300 0.000 0.992 89 Y CA -0.780 57.159 58.100 -0.269 0.000 1.100 89 Y CB 1.658 40.070 38.460 -0.079 0.000 1.192 89 Y HN 0.505 nan 8.280 nan 0.000 0.458 90 F N 1.982 122.190 119.950 0.429 0.000 2.518 90 F HA 0.486 5.013 4.527 0.000 0.000 0.323 90 F C -0.221 175.713 175.800 0.223 0.000 1.129 90 F CA -1.065 57.135 58.000 0.333 0.000 0.920 90 F CB 1.228 40.453 39.000 0.376 0.000 1.160 90 F HN 0.444 nan 8.300 nan 0.000 0.440 91 c N 3.281 121.811 118.600 -0.117 0.000 2.358 91 c HA 0.956 5.526 4.570 0.000 0.000 0.342 91 c C -0.180 173.723 174.090 -0.312 0.000 1.234 91 c CA -0.089 55.842 56.329 -0.665 0.000 1.969 91 c CB -0.359 41.366 42.510 -1.308 0.000 2.346 91 c HN 0.976 nan 8.230 nan 0.000 0.525 92 A N 3.820 126.446 122.820 -0.322 0.000 2.539 92 A HA 0.872 5.193 4.320 0.000 0.000 0.296 92 A C -0.413 177.155 177.584 -0.027 0.000 1.073 92 A CA -0.176 51.590 52.037 -0.453 0.000 0.700 92 A CB 1.571 19.817 19.000 -1.256 0.000 1.296 92 A HN 1.492 nan 8.150 nan 0.000 0.405 93 S N -0.040 115.714 115.700 0.090 0.000 2.648 93 S HA 0.906 5.376 4.470 0.000 0.000 0.305 93 S C -0.135 174.697 174.600 0.386 0.000 1.094 93 S CA 0.061 58.429 58.200 0.281 0.000 0.983 93 S CB 1.593 64.981 63.200 0.314 0.000 1.101 93 S HN 1.793 nan 8.310 nan 0.000 0.514 94 T N -1.081 113.722 114.554 0.414 0.000 2.907 94 T HA 0.679 5.029 4.350 0.000 0.000 0.292 94 T C -1.583 173.240 174.700 0.205 0.000 1.043 94 T CA -0.619 61.682 62.100 0.334 0.000 1.003 94 T CB 1.383 70.414 68.868 0.272 0.000 1.084 94 T HN 0.838 nan 8.240 nan 0.000 0.483 95 Y N 1.096 121.356 120.300 -0.066 0.000 2.401 95 Y HA 0.356 4.906 4.550 0.000 0.000 0.330 95 Y C 0.419 176.355 175.900 0.061 0.000 1.071 95 Y CA -0.792 57.184 58.100 -0.206 0.000 1.049 95 Y CB 0.805 38.793 38.460 -0.787 0.000 1.239 95 Y HN 1.116 nan 8.280 nan 0.000 0.437 96 H N 3.978 122.799 119.070 -0.414 0.000 2.862 96 H HA -0.230 4.326 4.556 0.000 0.000 0.290 96 H C 1.319 176.571 175.328 -0.126 0.000 1.211 96 H CA 0.806 56.664 56.048 -0.317 0.000 1.140 96 H CB -1.005 28.520 29.762 -0.396 0.000 1.341 96 H HN 1.240 nan 8.280 nan 0.000 0.392 97 G N -0.479 108.338 108.800 0.029 0.000 2.284 97 G HA2 -0.364 3.596 3.960 0.000 0.000 0.247 97 G HA3 -0.364 3.596 3.960 0.000 0.000 0.247 97 G C 0.480 175.370 174.900 -0.016 0.000 1.012 97 G CA 0.961 46.052 45.100 -0.015 0.000 0.618 97 G HN 1.021 nan 8.290 nan 0.000 0.521 98 T N -0.182 114.379 114.554 0.012 0.000 2.845 98 T HA 0.646 4.996 4.350 0.000 0.000 0.288 98 T C 0.687 175.325 174.700 -0.102 0.000 0.980 98 T CA 0.667 62.720 62.100 -0.078 0.000 1.071 98 T CB 1.685 70.470 68.868 -0.139 0.000 0.941 98 T HN 1.461 nan 8.240 nan 0.000 0.487 99 G N 2.099 110.805 108.800 -0.156 0.000 2.400 99 G HA2 0.568 4.528 3.960 0.000 0.000 0.301 99 G HA3 0.568 4.528 3.960 0.000 0.000 0.301 99 G C -1.525 173.242 174.900 -0.222 0.000 1.154 99 G CA -0.751 44.303 45.100 -0.076 0.000 0.852 99 G HN 0.759 nan 8.290 nan 0.000 0.511 100 Y N 0.247 120.581 120.300 0.057 0.000 2.361 100 Y HA 0.514 5.064 4.550 0.000 0.000 0.337 100 Y C -0.605 175.285 175.900 -0.016 0.000 0.965 100 Y CA -0.694 57.466 58.100 0.101 0.000 1.091 100 Y CB 2.187 40.723 38.460 0.126 0.000 1.182 100 Y HN 0.402 nan 8.280 nan 0.000 0.450 101 F N 1.186 121.215 119.950 0.132 0.000 2.480 101 F HA 0.655 5.182 4.527 0.000 0.000 0.329 101 F C 0.961 176.820 175.800 0.099 0.000 1.091 101 F CA -0.862 57.187 58.000 0.082 0.000 0.972 101 F CB 1.622 40.602 39.000 -0.033 0.000 1.150 101 F HN 0.608 nan 8.300 nan 0.000 0.467 102 G N 1.475 110.423 108.800 0.246 0.000 2.684 102 G HA2 0.078 4.039 3.960 0.000 0.000 0.255 102 G HA3 0.078 4.039 3.960 0.000 0.000 0.255 102 G C 0.564 175.658 174.900 0.323 0.000 1.219 102 G CA -0.317 44.913 45.100 0.215 0.000 0.901 102 G HN 0.805 nan 8.290 nan 0.000 0.548 103 E N -0.385 119.965 120.200 0.251 0.000 2.274 103 E HA 0.209 4.560 4.350 0.000 0.000 0.194 103 E C 1.262 178.097 176.600 0.392 0.000 0.996 103 E CA 0.698 57.271 56.400 0.289 0.000 0.840 103 E CB 0.002 29.820 29.700 0.196 0.000 0.772 103 E HN 0.898 nan 8.360 nan 0.000 0.491 104 G N 0.214 109.155 108.800 0.235 0.000 2.650 104 G HA2 -0.128 3.832 3.960 0.000 0.000 0.686 104 G HA3 -0.128 3.832 3.960 0.000 0.000 0.686 104 G C -0.662 174.096 174.900 -0.237 0.000 1.205 104 G CA -0.570 44.330 45.100 -0.334 0.000 0.781 104 G HN 0.027 nan 8.290 nan 0.000 0.648 105 S N 0.883 116.312 115.700 -0.451 0.000 2.779 105 S HA 0.537 5.007 4.470 0.000 0.000 0.293 105 S C -0.507 173.923 174.600 -0.283 0.000 1.150 105 S CA -0.555 57.531 58.200 -0.190 0.000 1.057 105 S CB 0.945 64.121 63.200 -0.041 0.000 1.021 105 S HN 0.518 nan 8.310 nan 0.000 0.485 106 W N 4.815 125.865 121.300 -0.418 0.000 2.357 106 W HA 0.411 5.071 4.660 0.000 0.000 0.317 106 W C -0.573 175.858 176.519 -0.146 0.000 1.101 106 W CA -0.539 56.630 57.345 -0.294 0.000 1.380 106 W CB 0.605 29.791 29.460 -0.455 0.000 1.266 106 W HN 0.359 nan 8.180 nan 0.000 0.419 107 L N 3.935 125.293 121.223 0.225 0.000 2.313 107 L HA 0.480 4.820 4.340 0.000 0.000 0.283 107 L C -0.162 176.928 176.870 0.367 0.000 1.013 107 L CA 0.022 55.033 54.840 0.284 0.000 0.816 107 L CB 1.819 44.021 42.059 0.238 0.000 1.236 107 L HN 0.101 nan 8.230 nan 0.000 0.419 108 T N 3.645 118.431 114.554 0.386 0.000 2.792 108 T HA 0.446 4.796 4.350 0.000 0.000 0.280 108 T C -0.535 174.294 174.700 0.215 0.000 0.990 108 T CA -0.361 61.903 62.100 0.273 0.000 0.960 108 T CB 1.797 70.736 68.868 0.118 0.000 0.939 108 T HN 0.215 nan 8.240 nan 0.000 0.439 109 V N 4.536 124.571 119.914 0.202 0.000 2.398 109 V HA 0.578 4.699 4.120 0.000 0.000 0.286 109 V C 0.230 176.433 176.094 0.183 0.000 1.026 109 V CA -0.766 61.632 62.300 0.163 0.000 0.868 109 V CB 1.245 33.144 31.823 0.126 0.000 0.982 109 V HN 0.791 nan 8.190 nan 0.000 0.443 110 V N 1.649 121.668 119.914 0.174 0.000 2.667 110 V HA 0.557 4.677 4.120 0.000 0.000 0.308 110 V C 0.844 177.009 176.094 0.119 0.000 1.048 110 V CA -0.457 61.951 62.300 0.180 0.000 0.928 110 V CB 1.889 33.853 31.823 0.236 0.000 1.004 110 V HN 0.844 nan 8.190 nan 0.000 0.444 111 E N 1.785 122.041 120.200 0.092 0.000 2.152 111 E HA -0.074 4.276 4.350 0.000 0.000 0.192 111 E C -0.088 176.544 176.600 0.053 0.000 0.983 111 E CA 1.258 57.694 56.400 0.060 0.000 0.818 111 E CB 0.319 30.044 29.700 0.041 0.000 0.758 111 E HN 1.005 nan 8.360 nan 0.000 0.467 112 D N -0.842 119.596 120.400 0.062 0.000 2.879 112 D HA 0.071 4.712 4.640 0.000 0.000 0.236 112 D C 0.854 177.212 176.300 0.098 0.000 1.171 112 D CA -0.513 53.519 54.000 0.053 0.000 0.868 112 D CB 1.182 41.989 40.800 0.012 0.000 1.598 112 D HN 0.034 nan 8.370 nan 0.000 0.497 113 L N 1.453 122.751 121.223 0.125 0.000 2.353 113 L HA -0.172 4.168 4.340 0.000 0.000 0.220 113 L C 1.671 178.711 176.870 0.283 0.000 1.133 113 L CA 1.271 56.257 54.840 0.243 0.000 0.798 113 L CB -0.737 41.530 42.059 0.346 0.000 0.922 113 L HN 0.532 nan 8.230 nan 0.000 0.445 114 N N -0.640 118.115 118.700 0.091 0.000 2.521 114 N HA -0.115 4.625 4.740 0.000 0.000 0.188 114 N C 1.356 176.856 175.510 -0.017 0.000 1.146 114 N CA 0.245 53.296 53.050 0.001 0.000 0.893 114 N CB -0.033 38.361 38.487 -0.156 0.000 0.975 114 N HN 0.218 nan 8.380 nan 0.000 0.451 115 K N 0.277 120.717 120.400 0.065 0.000 2.444 115 K HA 0.127 4.448 4.320 0.000 0.000 0.193 115 K C -0.445 176.304 176.600 0.248 0.000 1.024 115 K CA -0.028 56.326 56.287 0.112 0.000 1.077 115 K CB 0.568 33.057 32.500 -0.017 0.000 0.833 115 K HN 0.091 nan 8.250 nan 0.000 0.517 116 V N 1.903 121.901 119.914 0.139 0.000 2.432 116 V HA 0.279 4.399 4.120 0.000 0.000 0.275 116 V C -0.489 175.508 176.094 -0.160 0.000 1.043 116 V CA -0.281 62.160 62.300 0.235 0.000 0.925 116 V CB 0.276 32.241 31.823 0.236 0.000 0.985 116 V HN 0.001 nan 8.190 nan 0.000 0.466 117 F N 5.809 125.926 119.950 0.279 0.000 2.569 117 F HA 0.557 5.084 4.527 0.000 0.000 0.312 117 F C -2.298 173.317 175.800 -0.309 0.000 1.109 117 F CA -2.240 55.794 58.000 0.057 0.000 0.919 117 F CB 2.812 41.870 39.000 0.097 0.000 1.211 117 F HN 0.323 nan 8.300 nan 0.000 0.446 118 P HA 0.203 nan 4.420 nan 0.000 0.274 118 P C -2.775 174.282 177.300 -0.405 0.000 1.237 118 P CA -1.655 60.907 63.100 -0.896 0.000 0.793 118 P CB 0.225 31.655 31.700 -0.450 0.000 0.977 119 P HA 0.197 nan 4.420 nan 0.000 0.275 119 P C -0.315 176.948 177.300 -0.061 0.000 1.228 119 P CA 0.079 63.134 63.100 -0.074 0.000 0.786 119 P CB 0.813 32.389 31.700 -0.207 0.000 0.927 120 E N 0.614 120.827 120.200 0.021 0.000 2.266 120 E HA 0.414 4.764 4.350 0.000 0.000 0.277 120 E C -0.622 175.987 176.600 0.015 0.000 1.018 120 E CA -0.898 55.504 56.400 0.004 0.000 0.840 120 E CB 1.392 31.103 29.700 0.017 0.000 1.082 120 E HN 0.181 nan 8.360 nan 0.000 0.395 121 V N 1.289 121.191 119.914 -0.020 0.000 2.656 121 V HA 0.726 4.847 4.120 0.000 0.000 0.307 121 V C -0.566 175.507 176.094 -0.035 0.000 1.051 121 V CA -0.684 61.598 62.300 -0.030 0.000 0.893 121 V CB 1.695 33.464 31.823 -0.091 0.000 0.999 121 V HN 0.798 nan 8.190 nan 0.000 0.426 122 A N 3.586 126.397 122.820 -0.015 0.000 2.486 122 A HA 0.888 5.208 4.320 0.000 0.000 0.300 122 A C -1.370 176.121 177.584 -0.155 0.000 1.048 122 A CA -0.546 51.415 52.037 -0.127 0.000 0.696 122 A CB 2.061 20.962 19.000 -0.166 0.000 1.278 122 A HN 0.636 nan 8.150 nan 0.000 0.405 123 V N 1.710 121.457 119.914 -0.279 0.000 2.483 123 V HA 0.572 4.692 4.120 0.000 0.000 0.295 123 V C -1.180 174.682 176.094 -0.386 0.000 1.035 123 V CA -0.227 61.995 62.300 -0.130 0.000 0.896 123 V CB 1.143 32.975 31.823 0.015 0.000 0.986 123 V HN 0.676 nan 8.190 nan 0.000 0.447 124 F N 2.220 122.196 119.950 0.042 0.000 2.426 124 F HA 0.480 5.007 4.527 0.000 0.000 0.348 124 F C 0.653 176.399 175.800 -0.090 0.000 1.124 124 F CA -0.667 57.329 58.000 -0.006 0.000 1.008 124 F CB 1.210 40.207 39.000 -0.005 0.000 1.139 124 F HN 0.454 nan 8.300 nan 0.000 0.452 125 E N 4.037 124.232 120.200 -0.008 0.000 2.366 125 E HA 0.236 4.586 4.350 0.000 0.000 0.266 125 E C -2.206 174.199 176.600 -0.324 0.000 1.051 125 E CA -1.853 54.399 56.400 -0.247 0.000 0.884 125 E CB 0.395 30.078 29.700 -0.027 0.000 1.006 125 E HN 0.258 nan 8.360 nan 0.000 0.417 126 P HA -0.103 nan 4.420 nan 0.000 0.264 126 P C -0.604 176.556 177.300 -0.234 0.000 1.179 126 P CA 0.223 63.005 63.100 -0.530 0.000 0.763 126 P CB 0.463 31.626 31.700 -0.895 0.000 0.806 127 S N 1.940 117.560 115.700 -0.132 0.000 2.545 127 S HA 0.109 4.580 4.470 0.000 0.000 0.275 127 S C 1.224 175.820 174.600 -0.007 0.000 1.299 127 S CA -0.424 57.749 58.200 -0.044 0.000 1.048 127 S CB 0.606 63.785 63.200 -0.036 0.000 0.938 127 S HN 0.285 nan 8.310 nan 0.000 0.496 128 E N 3.082 123.303 120.200 0.035 0.000 2.130 128 E HA -0.167 4.184 4.350 0.000 0.000 0.196 128 E C 2.236 178.862 176.600 0.044 0.000 0.998 128 E CA 1.808 58.243 56.400 0.059 0.000 0.806 128 E CB -0.941 28.797 29.700 0.063 0.000 0.738 128 E HN 0.861 nan 8.360 nan 0.000 0.459 129 A N 0.919 123.751 122.820 0.020 0.000 1.930 129 A HA -0.197 4.123 4.320 0.000 0.000 0.217 129 A C 2.152 179.753 177.584 0.027 0.000 1.175 129 A CA 1.629 53.672 52.037 0.010 0.000 0.627 129 A CB -0.399 18.584 19.000 -0.029 0.000 0.815 129 A HN 0.306 nan 8.150 nan 0.000 0.443 130 E N -0.056 120.151 120.200 0.012 0.000 2.051 130 E HA -0.182 4.168 4.350 0.000 0.000 0.192 130 E C 1.869 178.504 176.600 0.058 0.000 0.991 130 E CA 1.329 57.747 56.400 0.030 0.000 0.799 130 E CB -0.235 29.453 29.700 -0.021 0.000 0.748 130 E HN 0.623 nan 8.360 nan 0.000 0.449 131 I N 0.950 121.548 120.570 0.047 0.000 2.118 131 I HA -0.322 3.848 4.170 0.000 0.000 0.241 131 I C 2.626 178.793 176.117 0.083 0.000 1.070 131 I CA 1.395 62.739 61.300 0.073 0.000 1.327 131 I CB -0.281 37.782 38.000 0.104 0.000 1.034 131 I HN 0.042 nan 8.210 nan 0.000 0.405 132 S N -1.052 114.701 115.700 0.089 0.000 2.383 132 S HA -0.275 4.195 4.470 0.000 0.000 0.229 132 S C 1.980 176.650 174.600 0.116 0.000 1.030 132 S CA 1.600 59.856 58.200 0.093 0.000 1.002 132 S CB -0.407 62.847 63.200 0.090 0.000 0.829 132 S HN 0.514 nan 8.310 nan 0.000 0.467 133 H N 0.276 119.353 119.070 0.012 0.000 2.547 133 H HA 0.113 4.669 4.556 0.000 0.000 0.272 133 H C 2.014 177.345 175.328 0.005 0.000 0.971 133 H CA 1.687 57.739 56.048 0.007 0.000 1.245 133 H CB 0.300 30.062 29.762 0.001 0.000 1.440 133 H HN 0.469 nan 8.280 nan 0.000 0.540 134 T N -4.159 110.419 114.554 0.040 0.000 2.993 134 T HA 0.067 4.417 4.350 0.000 0.000 0.260 134 T C 0.462 175.163 174.700 0.002 0.000 0.939 134 T CA 0.097 62.192 62.100 -0.007 0.000 0.886 134 T CB 0.480 69.367 68.868 0.032 0.000 1.209 134 T HN 0.189 nan 8.240 nan 0.000 0.518 135 Q N 0.245 120.061 119.800 0.027 0.000 2.452 135 Q HA -0.151 4.190 4.340 0.000 0.000 0.248 135 Q C -0.503 175.524 176.000 0.046 0.000 0.874 135 Q CA 1.249 57.076 55.803 0.039 0.000 1.208 135 Q CB -2.223 26.532 28.738 0.028 0.000 1.569 135 Q HN 0.689 nan 8.270 nan 0.000 0.579 136 K N -0.415 120.005 120.400 0.034 0.000 2.400 136 K HA 0.854 5.174 4.320 0.000 0.000 0.246 136 K C -0.803 175.794 176.600 -0.004 0.000 0.995 136 K CA -0.127 56.171 56.287 0.019 0.000 0.840 136 K CB 2.114 34.609 32.500 -0.007 0.000 1.293 136 K HN 0.119 nan 8.250 nan 0.000 0.445 137 A N 1.163 123.957 122.820 -0.044 0.000 2.446 137 A HA 0.400 4.720 4.320 0.000 0.000 0.282 137 A C -1.098 176.339 177.584 -0.245 0.000 1.102 137 A CA -0.681 51.263 52.037 -0.154 0.000 0.737 137 A CB 0.937 19.864 19.000 -0.122 0.000 1.212 137 A HN 0.518 nan 8.150 nan 0.000 0.434 138 T N 3.441 117.838 114.554 -0.262 0.000 2.744 138 T HA 0.510 4.860 4.350 0.000 0.000 0.291 138 T C -0.051 174.441 174.700 -0.345 0.000 0.957 138 T CA -0.031 61.908 62.100 -0.268 0.000 1.002 138 T CB 0.293 69.061 68.868 -0.167 0.000 0.919 138 T HN 0.403 nan 8.240 nan 0.000 0.468 139 L N 3.599 124.584 121.223 -0.397 0.000 2.334 139 L HA 0.552 4.892 4.340 0.000 0.000 0.277 139 L C -0.052 176.797 176.870 -0.036 0.000 1.075 139 L CA -0.500 54.160 54.840 -0.298 0.000 0.804 139 L CB 1.136 42.955 42.059 -0.399 0.000 1.174 139 L HN 0.361 nan 8.230 nan 0.000 0.438 140 V N 1.391 121.410 119.914 0.176 0.000 2.555 140 V HA 0.387 4.507 4.120 0.000 0.000 0.302 140 V C -0.522 175.872 176.094 0.500 0.000 1.038 140 V CA -0.709 61.778 62.300 0.310 0.000 0.887 140 V CB 1.875 33.786 31.823 0.148 0.000 0.991 140 V HN 0.894 nan 8.190 nan 0.000 0.434 141 c N 6.551 125.437 118.600 0.476 0.000 2.355 141 c HA 0.734 5.304 4.570 0.000 0.000 0.332 141 c C -0.487 173.739 174.090 0.227 0.000 1.255 141 c CA -0.493 55.980 56.329 0.241 0.000 1.792 141 c CB -0.190 42.254 42.510 -0.111 0.000 2.300 141 c HN 0.866 nan 8.230 nan 0.000 0.515 142 L N 5.603 126.982 121.223 0.259 0.000 2.356 142 L HA 0.639 4.979 4.340 0.000 0.000 0.277 142 L C 0.148 177.112 176.870 0.157 0.000 0.996 142 L CA -0.274 54.692 54.840 0.210 0.000 0.822 142 L CB 1.550 43.772 42.059 0.271 0.000 1.256 142 L HN 0.845 nan 8.230 nan 0.000 0.413 143 A N 2.313 125.227 122.820 0.156 0.000 2.287 143 A HA 0.794 5.115 4.320 0.000 0.000 0.317 143 A C -0.127 177.672 177.584 0.357 0.000 1.220 143 A CA -0.409 51.734 52.037 0.176 0.000 0.835 143 A CB 1.088 20.124 19.000 0.061 0.000 1.180 143 A HN 0.666 nan 8.150 nan 0.000 0.500 144 T N -1.178 113.554 114.554 0.296 0.000 2.906 144 T HA 0.664 5.015 4.350 0.000 0.000 0.295 144 T C 0.648 175.457 174.700 0.182 0.000 1.061 144 T CA 0.029 62.255 62.100 0.209 0.000 1.000 144 T CB 1.447 70.376 68.868 0.102 0.000 1.103 144 T HN 2.360 nan 8.240 nan 0.000 0.486 145 G N 1.310 110.126 108.800 0.026 0.000 2.147 145 G HA2 -0.156 3.805 3.960 0.000 0.000 0.244 145 G HA3 -0.156 3.805 3.960 0.000 0.000 0.244 145 G C -0.182 174.748 174.900 0.051 0.000 1.005 145 G CA 0.226 45.293 45.100 -0.055 0.000 0.713 145 G HN 1.378 nan 8.290 nan 0.000 0.515 146 F N -1.186 118.829 119.950 0.108 0.000 2.425 146 F HA 0.896 5.424 4.527 0.000 0.000 0.331 146 F C -0.359 175.712 175.800 0.452 0.000 1.085 146 F CA -2.808 55.299 58.000 0.179 0.000 1.028 146 F CB 1.190 40.230 39.000 0.067 0.000 1.177 146 F HN 0.066 nan 8.300 nan 0.000 0.487 147 F N 3.478 123.739 119.950 0.518 0.000 2.619 147 F HA 0.596 5.123 4.527 0.000 0.000 0.308 147 F C -2.475 173.648 175.800 0.539 0.000 1.097 147 F CA -2.542 55.755 58.000 0.494 0.000 0.953 147 F CB 2.045 41.252 39.000 0.344 0.000 1.287 147 F HN 0.486 nan 8.300 nan 0.000 0.446 148 P HA -0.180 nan 4.420 nan 0.000 0.275 148 P C -0.658 176.564 177.300 -0.129 0.000 1.227 148 P CA 0.427 62.914 63.100 -1.021 0.000 0.808 148 P CB 0.548 31.522 31.700 -1.210 0.000 0.858 149 D N -0.213 120.124 120.400 -0.105 0.000 2.845 149 D HA 0.033 4.673 4.640 0.000 0.000 0.235 149 D C -0.376 176.054 176.300 0.217 0.000 1.158 149 D CA -0.152 53.897 54.000 0.082 0.000 0.990 149 D CB -1.476 39.049 40.800 -0.458 0.000 1.094 149 D HN 0.322 nan 8.370 nan 0.000 0.486 150 H N 1.002 120.049 119.070 -0.037 0.000 2.486 150 H HA 0.381 4.938 4.556 0.000 0.000 0.239 150 H C -0.436 174.599 175.328 -0.487 0.000 1.480 150 H CA -1.023 54.821 56.048 -0.341 0.000 1.324 150 H CB 0.621 30.159 29.762 -0.374 0.000 1.486 150 H HN 0.116 nan 8.280 nan 0.000 0.544 151 V N -0.405 119.355 119.914 -0.257 0.000 3.007 151 V HA 0.520 4.640 4.120 0.000 0.000 0.311 151 V C -0.500 175.489 176.094 -0.175 0.000 1.120 151 V CA -1.087 61.059 62.300 -0.256 0.000 0.980 151 V CB 2.885 34.456 31.823 -0.420 0.000 1.033 151 V HN 0.479 nan 8.190 nan 0.000 0.429 152 E N 2.667 122.800 120.200 -0.110 0.000 2.216 152 E HA 0.565 4.916 4.350 0.000 0.000 0.260 152 E C -1.318 175.252 176.600 -0.050 0.000 0.880 152 E CA -0.485 55.901 56.400 -0.024 0.000 0.765 152 E CB 2.657 32.408 29.700 0.085 0.000 1.174 152 E HN 0.769 nan 8.360 nan 0.000 0.417 153 L N 2.943 124.140 121.223 -0.043 0.000 2.295 153 L HA 0.548 4.888 4.340 0.000 0.000 0.285 153 L C -0.746 176.111 176.870 -0.022 0.000 1.035 153 L CA -0.099 54.698 54.840 -0.071 0.000 0.806 153 L CB 0.879 42.890 42.059 -0.079 0.000 1.214 153 L HN 0.644 nan 8.230 nan 0.000 0.426 154 S N 1.892 117.571 115.700 -0.035 0.000 2.579 154 S HA 0.597 5.067 4.470 0.000 0.000 0.272 154 S C -1.635 172.955 174.600 -0.017 0.000 1.141 154 S CA -0.864 57.353 58.200 0.028 0.000 0.843 154 S CB 1.043 64.323 63.200 0.133 0.000 1.122 154 S HN 0.559 nan 8.310 nan 0.000 0.468 155 W N 0.369 121.646 121.300 -0.038 0.000 2.573 155 W HA 0.703 5.363 4.660 0.000 0.000 0.326 155 W C -1.496 174.916 176.519 -0.179 0.000 1.049 155 W CA -0.152 57.209 57.345 0.026 0.000 1.220 155 W CB 1.393 30.851 29.460 -0.003 0.000 1.373 155 W HN 0.676 nan 8.180 nan 0.000 0.507 156 W N 2.943 124.364 121.300 0.202 0.000 2.683 156 W HA 0.628 5.288 4.660 0.000 0.000 0.329 156 W C -1.248 175.316 176.519 0.074 0.000 1.037 156 W CA -0.964 56.433 57.345 0.087 0.000 1.232 156 W CB 1.249 30.727 29.460 0.030 0.000 1.390 156 W HN -0.166 nan 8.180 nan 0.000 0.465 157 V N 4.727 124.739 119.914 0.164 0.000 2.444 157 V HA 0.257 4.377 4.120 0.000 0.000 0.294 157 V C -0.044 176.071 176.094 0.035 0.000 1.022 157 V CA -1.166 61.137 62.300 0.005 0.000 0.850 157 V CB 1.471 33.281 31.823 -0.021 0.000 0.992 157 V HN 0.697 nan 8.190 nan 0.000 0.426 158 N N 4.069 122.767 118.700 -0.003 0.000 2.721 158 N HA -0.217 4.523 4.740 0.000 0.000 0.249 158 N C 1.126 176.702 175.510 0.109 0.000 1.072 158 N CA 1.590 54.667 53.050 0.046 0.000 0.710 158 N CB -1.089 37.419 38.487 0.036 0.000 0.993 158 N HN 1.551 nan 8.380 nan 0.000 0.547 159 G N -1.930 106.984 108.800 0.189 0.000 2.176 159 G HA2 -0.313 3.647 3.960 0.000 0.000 0.253 159 G HA3 -0.313 3.647 3.960 0.000 0.000 0.253 159 G C -0.187 174.960 174.900 0.412 0.000 0.979 159 G CA 0.644 45.892 45.100 0.247 0.000 0.641 159 G HN 0.375 nan 8.290 nan 0.000 0.530 160 K N 0.683 121.265 120.400 0.303 0.000 2.345 160 K HA 0.405 4.726 4.320 0.000 0.000 0.255 160 K C -0.063 176.397 176.600 -0.233 0.000 0.934 160 K CA -0.804 55.545 56.287 0.104 0.000 0.801 160 K CB 2.168 34.679 32.500 0.019 0.000 1.137 160 K HN 0.397 nan 8.250 nan 0.000 0.424 161 E N 1.870 121.546 120.200 -0.873 0.000 2.414 161 E HA 0.064 4.414 4.350 0.000 0.000 0.263 161 E C -0.876 175.284 176.600 -0.732 0.000 1.000 161 E CA -0.014 55.631 56.400 -1.258 0.000 0.914 161 E CB 0.784 29.591 29.700 -1.488 0.000 0.948 161 E HN 0.123 nan 8.360 nan 0.000 0.444 162 V N 5.109 124.631 119.914 -0.654 0.000 2.628 162 V HA 0.207 4.327 4.120 0.000 0.000 0.306 162 V C 0.259 176.030 176.094 -0.538 0.000 1.045 162 V CA -0.461 61.577 62.300 -0.435 0.000 0.905 162 V CB 1.742 33.451 31.823 -0.190 0.000 0.997 162 V HN 0.794 nan 8.190 nan 0.000 0.436 163 H N 0.858 119.877 119.070 -0.085 0.000 2.735 163 H HA 0.209 4.765 4.556 0.000 0.000 0.250 163 H C 1.119 176.414 175.328 -0.054 0.000 0.948 163 H CA 0.234 56.248 56.048 -0.056 0.000 1.137 163 H CB 0.840 30.569 29.762 -0.056 0.000 1.440 163 H HN 0.545 nan 8.280 nan 0.000 0.444 164 S N -0.140 115.581 115.700 0.035 0.000 2.576 164 S HA 0.355 4.825 4.470 0.000 0.000 0.276 164 S C 1.279 175.832 174.600 -0.078 0.000 1.339 164 S CA 0.753 58.940 58.200 -0.021 0.000 1.039 164 S CB 0.380 63.558 63.200 -0.037 0.000 0.902 164 S HN 0.774 nan 8.310 nan 0.000 0.516 165 G N 2.044 110.797 108.800 -0.079 0.000 2.148 165 G HA2 -0.193 3.767 3.960 0.000 0.000 0.254 165 G HA3 -0.193 3.767 3.960 0.000 0.000 0.254 165 G C -0.091 174.720 174.900 -0.149 0.000 0.981 165 G CA 0.228 45.257 45.100 -0.118 0.000 0.670 165 G HN 0.944 nan 8.290 nan 0.000 0.528 166 V N -0.198 119.658 119.914 -0.096 0.000 2.555 166 V HA 0.694 4.814 4.120 0.000 0.000 0.302 166 V C 0.145 176.243 176.094 0.007 0.000 1.038 166 V CA -0.495 61.758 62.300 -0.079 0.000 0.887 166 V CB 1.978 33.803 31.823 0.003 0.000 0.991 166 V HN 0.533 nan 8.190 nan 0.000 0.434 167 C N 3.998 123.320 119.300 0.037 0.000 2.381 167 C HA 0.699 5.159 4.460 0.000 0.000 0.328 167 C C 0.224 175.285 174.990 0.120 0.000 1.190 167 C CA -0.123 58.934 59.018 0.065 0.000 1.369 167 C CB 0.705 28.464 27.740 0.032 0.000 2.029 167 C HN 0.971 nan 8.230 nan 0.000 0.448 168 T N 4.582 119.210 114.554 0.122 0.000 2.794 168 T HA 0.295 4.645 4.350 0.000 0.000 0.280 168 T C -0.568 174.191 174.700 0.099 0.000 0.987 168 T CA -0.273 61.905 62.100 0.131 0.000 0.993 168 T CB 0.923 69.870 68.868 0.130 0.000 0.939 168 T HN 0.645 nan 8.240 nan 0.000 0.449 169 D N 4.455 124.914 120.400 0.099 0.000 2.583 169 D HA 0.009 4.649 4.640 0.000 0.000 0.232 169 D C -1.207 175.143 176.300 0.083 0.000 1.128 169 D CA -1.146 52.905 54.000 0.086 0.000 0.859 169 D CB 0.860 41.716 40.800 0.093 0.000 1.169 169 D HN 0.263 nan 8.370 nan 0.000 0.481 170 P HA -0.103 nan 4.420 nan 0.000 0.217 170 P C -0.060 177.290 177.300 0.083 0.000 1.151 170 P CA 1.200 64.345 63.100 0.074 0.000 0.828 170 P CB 0.258 31.997 31.700 0.064 0.000 0.788 171 Q N 0.007 119.858 119.800 0.084 0.000 2.337 171 Q HA 0.571 4.911 4.340 0.000 0.000 0.266 171 Q C -2.729 173.331 176.000 0.099 0.000 1.023 171 Q CA -2.658 53.199 55.803 0.090 0.000 0.829 171 Q CB 0.562 29.355 28.738 0.092 0.000 1.306 171 Q HN -0.004 nan 8.270 nan 0.000 0.449 172 P HA 0.240 nan 4.420 nan 0.000 0.276 172 P C -1.091 176.317 177.300 0.180 0.000 1.252 172 P CA -0.617 62.558 63.100 0.124 0.000 0.802 172 P CB 0.661 32.352 31.700 -0.015 0.000 1.035 173 L N -1.733 119.603 121.223 0.189 0.000 2.330 173 L HA 0.638 4.978 4.340 0.000 0.000 0.271 173 L C -0.095 176.875 176.870 0.167 0.000 1.013 173 L CA -0.836 54.107 54.840 0.172 0.000 0.816 173 L CB 0.802 42.917 42.059 0.094 0.000 1.287 173 L HN 0.144 nan 8.230 nan 0.000 0.435 174 K N 1.639 122.093 120.400 0.090 0.000 2.276 174 K HA 0.189 4.509 4.320 0.000 0.000 0.285 174 K C 0.384 176.932 176.600 -0.087 0.000 1.062 174 K CA -0.095 56.148 56.287 -0.073 0.000 0.918 174 K CB 1.212 33.666 32.500 -0.077 0.000 1.055 174 K HN 0.736 nan 8.250 nan 0.000 0.477 175 E N 2.031 122.146 120.200 -0.142 0.000 2.160 175 E HA -0.202 4.148 4.350 0.000 0.000 0.195 175 E C -0.127 176.411 176.600 -0.104 0.000 0.991 175 E CA 1.141 57.472 56.400 -0.114 0.000 0.810 175 E CB 0.186 29.801 29.700 -0.141 0.000 0.742 175 E HN 0.481 nan 8.360 nan 0.000 0.466 176 Q N -0.056 119.667 119.800 -0.128 0.000 2.558 176 Q HA 0.155 4.495 4.340 0.000 0.000 0.252 176 Q C -2.254 173.693 176.000 -0.088 0.000 1.015 176 Q CA -1.598 54.144 55.803 -0.101 0.000 0.720 176 Q CB 1.670 30.341 28.738 -0.111 0.000 1.215 176 Q HN 0.012 nan 8.270 nan 0.000 0.500 177 P HA -0.119 nan 4.420 nan 0.000 0.226 177 P C 0.976 178.262 177.300 -0.023 0.000 1.153 177 P CA 0.799 63.880 63.100 -0.032 0.000 0.777 177 P CB 0.340 32.033 31.700 -0.012 0.000 0.794 178 A N -1.300 121.502 122.820 -0.030 0.000 2.066 178 A HA -0.016 4.304 4.320 0.000 0.000 0.218 178 A C 0.874 178.442 177.584 -0.027 0.000 1.157 178 A CA 0.898 52.922 52.037 -0.022 0.000 0.670 178 A CB -0.853 18.132 19.000 -0.024 0.000 0.804 178 A HN 0.094 nan 8.150 nan 0.000 0.453 179 L N -0.142 121.050 121.223 -0.051 0.000 2.307 179 L HA 0.312 4.652 4.340 0.000 0.000 0.282 179 L C 1.145 177.979 176.870 -0.060 0.000 1.051 179 L CA -0.162 54.638 54.840 -0.067 0.000 0.804 179 L CB 0.963 42.956 42.059 -0.110 0.000 1.197 179 L HN 0.434 nan 8.230 nan 0.000 0.431 180 N N 0.976 119.656 118.700 -0.033 0.000 2.396 180 N HA -0.123 4.617 4.740 0.000 0.000 0.180 180 N C 0.206 175.725 175.510 0.014 0.000 1.028 180 N CA 1.134 54.196 53.050 0.020 0.000 0.893 180 N CB 0.266 38.781 38.487 0.046 0.000 0.967 180 N HN 0.675 nan 8.380 nan 0.000 0.440 181 D N -1.136 119.169 120.400 -0.158 0.000 2.788 181 D HA 0.120 4.760 4.640 0.000 0.000 0.289 181 D C -0.522 175.403 176.300 -0.624 0.000 1.340 181 D CA -0.433 53.259 54.000 -0.514 0.000 0.831 181 D CB -0.396 39.973 40.800 -0.718 0.000 1.103 181 D HN 0.055 nan 8.370 nan 0.000 0.476 182 S N 0.633 116.112 115.700 -0.368 0.000 2.563 182 S HA 0.009 4.479 4.470 0.000 0.000 0.294 182 S C 0.692 175.003 174.600 -0.482 0.000 1.279 182 S CA -0.433 57.542 58.200 -0.374 0.000 1.069 182 S CB 0.422 63.433 63.200 -0.314 0.000 0.828 182 S HN 0.191 nan 8.310 nan 0.000 0.497 183 R N 2.252 122.548 120.500 -0.340 0.000 2.784 183 R HA 0.147 4.487 4.340 0.000 0.000 0.266 183 R C -0.740 175.274 176.300 -0.477 0.000 1.044 183 R CA 0.436 56.382 56.100 -0.256 0.000 1.151 183 R CB 0.215 30.383 30.300 -0.220 0.000 1.037 183 R HN 0.632 nan 8.270 nan 0.000 0.478 184 Y N -0.946 119.111 120.300 -0.406 0.000 2.587 184 Y HA 0.572 5.122 4.550 0.000 0.000 0.337 184 Y C 0.166 175.699 175.900 -0.611 0.000 1.065 184 Y CA -0.895 56.862 58.100 -0.571 0.000 1.126 184 Y CB 1.922 39.888 38.460 -0.823 0.000 1.279 184 Y HN 0.603 nan 8.280 nan 0.000 0.489 185 A N 1.872 124.638 122.820 -0.090 0.000 2.386 185 A HA 0.814 5.134 4.320 0.000 0.000 0.311 185 A C -2.145 175.553 177.584 0.191 0.000 1.068 185 A CA -0.633 51.448 52.037 0.073 0.000 0.743 185 A CB 1.429 20.460 19.000 0.052 0.000 1.258 185 A HN 0.627 nan 8.150 nan 0.000 0.429 186 L N 2.048 123.454 121.223 0.304 0.000 2.470 186 L HA 0.708 5.048 4.340 0.000 0.000 0.268 186 L C -0.138 176.845 176.870 0.188 0.000 0.964 186 L CA 0.132 55.137 54.840 0.275 0.000 0.839 186 L CB 2.143 44.437 42.059 0.392 0.000 1.276 186 L HN 0.912 nan 8.230 nan 0.000 0.403 187 S N 2.681 118.465 115.700 0.141 0.000 2.578 187 S HA 0.927 5.397 4.470 0.000 0.000 0.301 187 S C -0.519 174.169 174.600 0.147 0.000 1.091 187 S CA -0.454 57.823 58.200 0.128 0.000 1.032 187 S CB 1.837 65.090 63.200 0.089 0.000 1.064 187 S HN 0.839 nan 8.310 nan 0.000 0.508 188 S N 0.666 116.488 115.700 0.204 0.000 2.595 188 S HA 0.752 5.222 4.470 0.000 0.000 0.281 188 S C -1.312 173.516 174.600 0.381 0.000 1.117 188 S CA -0.882 57.499 58.200 0.302 0.000 0.873 188 S CB 1.288 64.709 63.200 0.369 0.000 1.108 188 S HN 0.819 nan 8.310 nan 0.000 0.477 189 R N 1.042 121.702 120.500 0.266 0.000 2.686 189 R HA 0.697 5.037 4.340 0.000 0.000 0.286 189 R C -1.560 174.602 176.300 -0.230 0.000 0.969 189 R CA -0.663 55.472 56.100 0.058 0.000 0.898 189 R CB 1.817 32.104 30.300 -0.022 0.000 1.183 189 R HN 0.495 nan 8.270 nan 0.000 0.456 190 L N 1.837 122.672 121.223 -0.648 0.000 2.349 190 L HA 0.558 4.898 4.340 0.000 0.000 0.278 190 L C -1.006 175.568 176.870 -0.494 0.000 0.996 190 L CA -0.274 54.053 54.840 -0.855 0.000 0.825 190 L CB 1.420 42.475 42.059 -1.673 0.000 1.243 190 L HN 0.553 nan 8.230 nan 0.000 0.412 191 R N 4.389 124.701 120.500 -0.313 0.000 2.445 191 R HA 0.851 5.191 4.340 0.000 0.000 0.308 191 R C -1.243 174.968 176.300 -0.148 0.000 0.961 191 R CA -0.563 55.412 56.100 -0.207 0.000 0.862 191 R CB 1.566 31.780 30.300 -0.143 0.000 1.144 191 R HN 0.656 nan 8.270 nan 0.000 0.447 192 V N 0.370 120.235 119.914 -0.082 0.000 3.141 192 V HA 0.618 4.738 4.120 0.000 0.000 0.312 192 V C -0.174 175.956 176.094 0.061 0.000 1.157 192 V CA -1.023 61.277 62.300 0.001 0.000 1.041 192 V CB 1.722 33.649 31.823 0.174 0.000 1.071 192 V HN 0.901 nan 8.190 nan 0.000 0.441 193 S N 1.169 116.928 115.700 0.100 0.000 2.572 193 S HA 0.489 4.959 4.470 0.000 0.000 0.279 193 S C 1.418 176.144 174.600 0.211 0.000 1.341 193 S CA 0.139 58.414 58.200 0.125 0.000 1.043 193 S CB 1.072 64.348 63.200 0.127 0.000 0.887 193 S HN 2.059 nan 8.310 nan 0.000 0.516 194 A N 3.056 125.977 122.820 0.168 0.000 1.948 194 A HA -0.089 4.231 4.320 0.000 0.000 0.220 194 A C 2.293 180.019 177.584 0.236 0.000 1.177 194 A CA 2.307 54.472 52.037 0.213 0.000 0.636 194 A CB -1.905 17.185 19.000 0.150 0.000 0.815 194 A HN 0.916 nan 8.150 nan 0.000 0.449 195 T N -1.304 113.367 114.554 0.195 0.000 2.720 195 T HA -0.163 4.188 4.350 0.000 0.000 0.268 195 T C 1.571 176.397 174.700 0.210 0.000 1.037 195 T CA 1.718 63.921 62.100 0.171 0.000 1.144 195 T CB -0.364 68.593 68.868 0.149 0.000 0.864 195 T HN 0.507 nan 8.240 nan 0.000 0.444 196 F N 0.315 120.360 119.950 0.158 0.000 2.146 196 F HA 0.001 4.528 4.527 0.000 0.000 0.298 196 F C 2.242 178.240 175.800 0.331 0.000 1.096 196 F CA 1.105 59.233 58.000 0.213 0.000 1.275 196 F CB -0.177 38.956 39.000 0.222 0.000 1.008 196 F HN 0.316 nan 8.300 nan 0.000 0.480 197 W N 1.360 122.835 121.300 0.292 0.000 2.388 197 W HA -0.188 4.472 4.660 0.000 0.000 0.294 197 W C 1.351 177.921 176.519 0.086 0.000 1.212 197 W CA 1.365 58.789 57.345 0.132 0.000 1.271 197 W CB -0.470 28.978 29.460 -0.020 0.000 1.126 197 W HN 0.121 nan 8.180 nan 0.000 0.535 198 Q N 0.537 120.270 119.800 -0.112 0.000 2.466 198 Q HA -0.088 4.252 4.340 0.000 0.000 0.210 198 Q C 0.073 175.956 176.000 -0.195 0.000 0.961 198 Q CA 0.152 55.824 55.803 -0.218 0.000 0.953 198 Q CB -0.376 28.354 28.738 -0.013 0.000 1.011 198 Q HN 0.015 nan 8.270 nan 0.000 0.516 199 N N 1.503 120.086 118.700 -0.195 0.000 2.439 199 N HA 0.077 4.817 4.740 0.000 0.000 0.249 199 N C -1.932 173.488 175.510 -0.151 0.000 1.003 199 N CA -2.252 50.699 53.050 -0.165 0.000 0.942 199 N CB 1.219 39.588 38.487 -0.196 0.000 1.115 199 N HN -0.107 nan 8.380 nan 0.000 0.505 200 P HA -0.046 nan 4.420 nan 0.000 0.234 200 P C 0.612 177.931 177.300 0.030 0.000 1.167 200 P CA 0.742 63.801 63.100 -0.068 0.000 0.763 200 P CB 0.460 32.088 31.700 -0.119 0.000 0.835 201 R N -0.938 119.572 120.500 0.018 0.000 2.240 201 R HA 0.091 4.431 4.340 0.000 0.000 0.203 201 R C 0.431 176.851 176.300 0.200 0.000 1.011 201 R CA 0.173 56.326 56.100 0.087 0.000 1.007 201 R CB -0.120 30.178 30.300 -0.004 0.000 0.911 201 R HN 0.204 nan 8.270 nan 0.000 0.468 202 N N 0.884 119.632 118.700 0.080 0.000 2.455 202 N HA 0.026 4.766 4.740 0.000 0.000 0.280 202 N C -1.139 174.336 175.510 -0.058 0.000 1.055 202 N CA 0.061 53.030 53.050 -0.136 0.000 0.961 202 N CB 1.061 39.229 38.487 -0.532 0.000 1.121 202 N HN 0.160 nan 8.380 nan 0.000 0.476 203 H N 2.604 121.359 119.070 -0.525 0.000 2.505 203 H HA 0.370 4.926 4.556 0.000 0.000 0.338 203 H C -1.225 173.742 175.328 -0.603 0.000 1.057 203 H CA -0.441 55.133 56.048 -0.790 0.000 1.202 203 H CB 0.633 29.721 29.762 -1.124 0.000 1.466 203 H HN 0.321 nan 8.280 nan 0.000 0.499 204 F N 3.837 123.402 119.950 -0.641 0.000 2.507 204 F HA 0.439 4.966 4.527 0.000 0.000 0.325 204 F C 0.236 175.856 175.800 -0.299 0.000 1.116 204 F CA -0.762 57.138 58.000 -0.165 0.000 0.930 204 F CB 1.777 40.870 39.000 0.154 0.000 1.146 204 F HN 0.380 nan 8.300 nan 0.000 0.447 205 R N 2.395 122.966 120.500 0.119 0.000 2.538 205 R HA 0.594 4.934 4.340 0.000 0.000 0.292 205 R C -1.688 174.634 176.300 0.036 0.000 1.008 205 R CA -0.490 55.625 56.100 0.025 0.000 0.896 205 R CB 1.554 31.848 30.300 -0.010 0.000 1.187 205 R HN 0.876 nan 8.270 nan 0.000 0.440 206 c N 4.409 122.835 118.600 -0.290 0.000 2.347 206 c HA 0.408 4.978 4.570 0.000 0.000 0.353 206 c C -0.281 173.607 174.090 -0.336 0.000 1.273 206 c CA -0.159 55.761 56.329 -0.682 0.000 1.861 206 c CB 0.685 42.619 42.510 -0.960 0.000 2.420 206 c HN 0.903 nan 8.230 nan 0.000 0.542 207 Q N 4.710 124.371 119.800 -0.231 0.000 2.333 207 Q HA 0.673 5.014 4.340 0.000 0.000 0.267 207 Q C -1.770 174.136 176.000 -0.156 0.000 1.012 207 Q CA -0.531 55.176 55.803 -0.159 0.000 0.824 207 Q CB 1.793 30.462 28.738 -0.114 0.000 1.290 207 Q HN 0.659 nan 8.270 nan 0.000 0.449 208 V N 3.993 123.802 119.914 -0.176 0.000 2.350 208 V HA 0.189 4.309 4.120 0.000 0.000 0.285 208 V C -0.434 175.552 176.094 -0.181 0.000 1.014 208 V CA -0.749 61.441 62.300 -0.185 0.000 0.831 208 V CB 1.173 32.858 31.823 -0.231 0.000 1.000 208 V HN 0.812 nan 8.190 nan 0.000 0.433 209 Q N 4.169 123.862 119.800 -0.178 0.000 2.296 209 Q HA 0.317 4.657 4.340 0.000 0.000 0.263 209 Q C -1.114 174.666 176.000 -0.367 0.000 1.026 209 Q CA 0.178 55.814 55.803 -0.279 0.000 0.912 209 Q CB 0.607 29.177 28.738 -0.280 0.000 1.198 209 Q HN 0.603 nan 8.270 nan 0.000 0.407 210 F N 4.839 124.472 119.950 -0.529 0.000 2.421 210 F HA 0.452 4.979 4.527 0.000 0.000 0.337 210 F C -1.511 173.922 175.800 -0.611 0.000 1.105 210 F CA -0.877 56.840 58.000 -0.471 0.000 1.049 210 F CB 0.797 39.618 39.000 -0.298 0.000 1.139 210 F HN 0.517 nan 8.300 nan 0.000 0.479 211 Y N 5.087 124.802 120.300 -0.974 0.000 2.369 211 Y HA 0.566 5.116 4.550 0.000 0.000 0.337 211 Y C 0.639 175.928 175.900 -1.018 0.000 0.961 211 Y CA -0.263 57.374 58.100 -0.772 0.000 1.186 211 Y CB 1.188 39.250 38.460 -0.663 0.000 1.139 211 Y HN 0.772 nan 8.280 nan 0.000 0.494 212 G N 2.391 110.853 108.800 -0.562 0.000 3.175 212 G HA2 0.570 4.530 3.960 0.000 0.000 0.153 212 G HA3 0.570 4.530 3.960 0.000 0.000 0.153 212 G C -0.608 174.241 174.900 -0.085 0.000 1.216 212 G CA -0.995 43.893 45.100 -0.354 0.000 0.943 212 G HN 0.437 nan 8.290 nan 0.000 0.611 213 L N 0.633 121.836 121.223 -0.034 0.000 2.466 213 L HA 0.484 4.824 4.340 0.000 0.000 0.257 213 L C 1.032 177.889 176.870 -0.021 0.000 1.189 213 L CA -0.421 54.406 54.840 -0.021 0.000 0.813 213 L CB 1.356 43.381 42.059 -0.056 0.000 1.118 213 L HN 0.632 nan 8.230 nan 0.000 0.471 214 S N -0.424 115.279 115.700 0.005 0.000 2.798 214 S HA 0.291 4.761 4.470 0.000 0.000 0.312 214 S C 0.105 174.711 174.600 0.011 0.000 1.122 214 S CA -0.692 57.513 58.200 0.008 0.000 0.949 214 S CB 1.560 64.775 63.200 0.026 0.000 1.235 214 S HN 0.636 nan 8.310 nan 0.000 0.552 215 E N 0.952 121.160 120.200 0.014 0.000 2.311 215 E HA 0.178 4.528 4.350 0.000 0.000 0.198 215 E C -0.293 176.324 176.600 0.029 0.000 1.115 215 E CA -0.196 56.217 56.400 0.021 0.000 1.140 215 E CB -0.982 28.728 29.700 0.015 0.000 1.204 215 E HN 0.564 nan 8.360 nan 0.000 0.446 216 N N 0.980 119.700 118.700 0.032 0.000 2.299 216 N HA 0.035 4.776 4.740 0.000 0.000 0.187 216 N C -0.388 175.151 175.510 0.049 0.000 1.099 216 N CA 0.060 53.132 53.050 0.035 0.000 0.867 216 N CB 0.620 39.126 38.487 0.030 0.000 0.974 216 N HN 0.217 nan 8.380 nan 0.000 0.477 217 D N 0.964 121.401 120.400 0.061 0.000 2.163 217 D HA 0.131 4.771 4.640 0.000 0.000 0.248 217 D C -0.378 175.995 176.300 0.122 0.000 1.035 217 D CA -0.096 53.960 54.000 0.094 0.000 0.872 217 D CB 2.174 43.035 40.800 0.102 0.000 1.183 217 D HN 0.039 nan 8.370 nan 0.000 0.445 218 E N 2.054 122.340 120.200 0.144 0.000 2.151 218 E HA 0.178 4.528 4.350 0.000 0.000 0.275 218 E C -1.159 175.585 176.600 0.240 0.000 0.936 218 E CA -0.802 55.688 56.400 0.149 0.000 0.777 218 E CB 1.678 31.429 29.700 0.085 0.000 1.108 218 E HN 0.430 nan 8.360 nan 0.000 0.401 219 W N 5.115 126.417 121.300 0.003 0.000 2.475 219 W HA 0.232 4.892 4.660 0.000 0.000 0.317 219 W C -0.634 175.883 176.519 -0.003 0.000 1.046 219 W CA -0.512 56.832 57.345 -0.002 0.000 1.215 219 W CB 2.094 31.553 29.460 -0.002 0.000 1.335 219 W HN 0.564 nan 8.180 nan 0.000 0.471 220 T N 2.806 117.055 114.554 -0.507 0.000 3.015 220 T HA -0.013 4.337 4.350 0.000 0.000 0.250 220 T C 0.755 175.126 174.700 -0.549 0.000 1.057 220 T CA 0.186 62.033 62.100 -0.421 0.000 1.066 220 T CB 0.219 68.897 68.868 -0.317 0.000 0.959 220 T HN 0.311 nan 8.240 nan 0.000 0.488 221 Q N 1.972 121.128 119.800 -1.073 0.000 2.443 221 Q HA 0.147 4.487 4.340 0.000 0.000 0.232 221 Q C 0.018 175.895 176.000 -0.205 0.000 1.026 221 Q CA 0.151 55.573 55.803 -0.635 0.000 0.924 221 Q CB 0.369 28.670 28.738 -0.729 0.000 1.256 221 Q HN 0.162 nan 8.270 nan 0.000 0.519 222 D N 0.468 120.832 120.400 -0.060 0.000 2.325 222 D HA 0.030 4.670 4.640 0.000 0.000 0.234 222 D C 0.422 176.796 176.300 0.124 0.000 1.122 222 D CA 0.235 54.257 54.000 0.036 0.000 0.850 222 D CB 0.352 41.159 40.800 0.012 0.000 0.921 222 D HN 0.372 nan 8.370 nan 0.000 0.513 223 R N -0.748 119.890 120.500 0.230 0.000 2.875 223 R HA 0.765 5.105 4.340 0.000 0.000 0.251 223 R C -0.162 176.340 176.300 0.338 0.000 1.123 223 R CA -1.005 55.248 56.100 0.256 0.000 1.064 223 R CB 0.876 31.327 30.300 0.251 0.000 1.205 223 R HN -0.184 nan 8.270 nan 0.000 0.503 224 A N 1.377 124.294 122.820 0.163 0.000 2.511 224 A HA 0.082 4.402 4.320 0.000 0.000 0.242 224 A C -0.008 177.472 177.584 -0.174 0.000 1.069 224 A CA -0.209 51.850 52.037 0.036 0.000 0.763 224 A CB 0.083 19.070 19.000 -0.021 0.000 1.001 224 A HN 0.706 nan 8.150 nan 0.000 0.498 225 K N 3.810 123.902 120.400 -0.512 0.000 2.466 225 K HA 0.048 4.368 4.320 0.000 0.000 0.278 225 K C -2.048 174.122 176.600 -0.716 0.000 1.048 225 K CA -0.930 54.596 56.287 -1.268 0.000 1.088 225 K CB 0.371 32.341 32.500 -0.883 0.000 0.884 225 K HN 0.434 nan 8.250 nan 0.000 0.478 226 P HA 0.005 nan 4.420 nan 0.000 0.237 226 P C -0.047 177.196 177.300 -0.095 0.000 1.788 226 P CA -0.300 62.626 63.100 -0.290 0.000 1.061 226 P CB -0.132 31.436 31.700 -0.219 0.000 1.967 227 V N 0.224 120.067 119.914 -0.118 0.000 3.264 227 V HA 0.314 4.434 4.120 0.000 0.000 0.304 227 V C 0.704 176.813 176.094 0.026 0.000 1.086 227 V CA -0.297 61.970 62.300 -0.056 0.000 1.090 227 V CB -0.418 31.352 31.823 -0.088 0.000 1.112 227 V HN 0.192 nan 8.190 nan 0.000 0.472 228 T N 4.051 118.578 114.554 -0.044 0.000 2.946 228 T HA 0.401 4.751 4.350 0.000 0.000 0.311 228 T C -0.031 174.615 174.700 -0.091 0.000 1.063 228 T CA 0.612 62.640 62.100 -0.119 0.000 1.139 228 T CB -0.190 68.600 68.868 -0.130 0.000 0.994 228 T HN 1.128 nan 8.240 nan 0.000 0.547 229 Q N 1.315 121.041 119.800 -0.123 0.000 2.848 229 Q HA 0.481 4.822 4.340 0.000 0.000 0.288 229 Q C -2.014 173.904 176.000 -0.138 0.000 0.907 229 Q CA -0.949 54.793 55.803 -0.101 0.000 0.792 229 Q CB 0.776 29.486 28.738 -0.047 0.000 1.534 229 Q HN 0.525 nan 8.270 nan 0.000 0.419 230 I N 1.586 122.073 120.570 -0.138 0.000 2.378 230 I HA 0.539 4.709 4.170 0.000 0.000 0.291 230 I C -0.843 175.191 176.117 -0.138 0.000 0.992 230 I CA -1.238 59.968 61.300 -0.157 0.000 1.154 230 I CB 2.064 39.959 38.000 -0.174 0.000 1.315 230 I HN 0.415 nan 8.210 nan 0.000 0.448 231 V N 5.092 124.919 119.914 -0.144 0.000 2.448 231 V HA 0.507 4.627 4.120 0.000 0.000 0.295 231 V C -0.116 175.892 176.094 -0.144 0.000 1.025 231 V CA -0.331 61.889 62.300 -0.133 0.000 0.859 231 V CB 1.708 33.451 31.823 -0.133 0.000 0.988 231 V HN 0.774 nan 8.190 nan 0.000 0.431 232 S N 2.228 117.849 115.700 -0.133 0.000 2.634 232 S HA 0.955 5.425 4.470 0.000 0.000 0.296 232 S C -0.375 174.154 174.600 -0.117 0.000 1.104 232 S CA -0.463 57.650 58.200 -0.145 0.000 0.920 232 S CB 2.116 65.225 63.200 -0.151 0.000 1.111 232 S HN 1.149 nan 8.310 nan 0.000 0.493 233 A N 1.431 124.173 122.820 -0.129 0.000 2.475 233 A HA 0.793 5.113 4.320 0.000 0.000 0.301 233 A C -1.031 176.503 177.584 -0.084 0.000 1.059 233 A CA -0.834 51.145 52.037 -0.097 0.000 0.710 233 A CB 1.276 20.210 19.000 -0.110 0.000 1.288 233 A HN 0.836 nan 8.150 nan 0.000 0.408 234 E N 0.463 120.636 120.200 -0.044 0.000 2.392 234 E HA 0.846 5.196 4.350 0.000 0.000 0.269 234 E C -0.658 175.941 176.600 -0.001 0.000 0.924 234 E CA -1.085 55.276 56.400 -0.064 0.000 0.784 234 E CB 2.284 31.932 29.700 -0.087 0.000 1.292 234 E HN 1.258 nan 8.360 nan 0.000 0.447 235 A N 1.013 123.826 122.820 -0.012 0.000 2.549 235 A HA 0.539 4.860 4.320 0.000 0.000 0.297 235 A C -2.107 175.563 177.584 0.143 0.000 1.061 235 A CA -0.842 51.300 52.037 0.174 0.000 0.690 235 A CB 0.786 19.978 19.000 0.319 0.000 1.287 235 A HN 0.617 nan 8.150 nan 0.000 0.402 236 W N 1.118 122.570 121.300 0.253 0.000 2.449 236 W HA 0.534 5.194 4.660 0.000 0.000 0.331 236 W C 1.028 177.509 176.519 -0.063 0.000 1.119 236 W CA 0.409 57.866 57.345 0.186 0.000 1.240 236 W CB 1.619 31.138 29.460 0.098 0.000 1.251 236 W HN 1.062 nan 8.180 nan 0.000 0.576 237 G N 2.076 110.963 108.800 0.146 0.000 2.559 237 G HA2 0.230 4.190 3.960 0.000 0.000 0.235 237 G HA3 0.230 4.190 3.960 0.000 0.000 0.235 237 G C -0.683 173.839 174.900 -0.630 0.000 1.266 237 G CA -0.494 44.229 45.100 -0.629 0.000 0.847 237 G HN 0.509 nan 8.290 nan 0.000 0.583 238 R N 1.315 121.191 120.500 -1.041 0.000 2.473 238 R HA 0.450 4.790 4.340 0.000 0.000 0.303 238 R C 0.926 177.022 176.300 -0.339 0.000 1.002 238 R CA -0.249 55.563 56.100 -0.480 0.000 0.884 238 R CB 1.530 31.669 30.300 -0.268 0.000 1.173 238 R HN 0.598 nan 8.270 nan 0.000 0.464 239 A N 3.795 126.503 122.820 -0.187 0.000 1.824 239 A HA -0.134 4.186 4.320 0.000 0.000 0.215 239 A C 0.599 178.159 177.584 -0.039 0.000 1.209 239 A CA 1.476 53.451 52.037 -0.102 0.000 0.614 239 A CB -0.687 18.267 19.000 -0.077 0.000 0.852 239 A HN 0.897 nan 8.150 nan 0.000 0.447 240 D N 0.000 120.387 120.400 -0.022 0.000 6.856 240 D HA 0.000 4.640 4.640 0.000 0.000 0.175 240 D CA 0.000 54.007 54.000 0.012 0.000 0.868 240 D CB 0.000 40.808 40.800 0.013 0.000 0.688 240 D HN 0.000 nan 8.370 nan 0.000 0.683