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 2j5l_1_B DATA FIRST_RESID 2 DATA SEQUENCE SVLSQSPAIL SASPGEKVTM TcRARSXSVS YMHWYQQKSG SSPKPWIHAT DATA SEQUENCE SNLASGVPAR FSGSGSGTSY SLTISRVEAE DAATYYcQQW SSHPPTFGSG DATA SEQUENCE TKLEIKRADA APTVSIFPPS SEQLTSGGAS VVcFLNNFYP KDINVKWKID DATA SEQUENCE GSERQNGVLN SWTDQDSKDS TYSMSSTLTL TKDEYERHNS YTcEATHKTS DATA SEQUENCE TSPIVKSFNR NEC 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.588 174.600 -0.019 0.000 1.055 2 S CA 0.000 58.198 58.200 -0.004 0.000 1.107 2 S CB 0.000 63.201 63.200 0.001 0.000 0.593 3 V N 3.141 123.049 119.914 -0.011 0.000 2.717 3 V HA -0.080 4.040 4.120 0.000 0.000 0.302 3 V C 0.345 176.438 176.094 -0.001 0.000 1.097 3 V CA 1.071 63.367 62.300 -0.006 0.000 1.262 3 V CB -0.481 31.346 31.823 0.006 0.000 0.846 3 V HN 0.522 nan 8.190 nan 0.000 0.485 4 L N 6.041 127.261 121.223 -0.006 0.000 2.289 4 L HA 0.564 4.904 4.340 0.000 0.000 0.285 4 L C 0.370 177.256 176.870 0.026 0.000 1.049 4 L CA -0.034 54.807 54.840 0.000 0.000 0.804 4 L CB 1.634 43.672 42.059 -0.035 0.000 1.195 4 L HN 0.763 nan 8.230 nan 0.000 0.428 5 S N 2.102 117.824 115.700 0.036 0.000 2.537 5 S HA 0.618 5.088 4.470 0.000 0.000 0.301 5 S C -0.721 173.917 174.600 0.063 0.000 1.092 5 S CA -0.998 57.230 58.200 0.048 0.000 1.048 5 S CB 2.092 65.318 63.200 0.043 0.000 1.053 5 S HN 0.599 nan 8.310 nan 0.000 0.501 6 Q N 1.201 121.043 119.800 0.071 0.000 2.353 6 Q HA 0.619 4.959 4.340 0.000 0.000 0.268 6 Q C -1.026 175.026 176.000 0.086 0.000 1.045 6 Q CA -0.603 55.258 55.803 0.096 0.000 0.811 6 Q CB 2.263 31.061 28.738 0.100 0.000 1.305 6 Q HN 0.936 nan 8.270 nan 0.000 0.447 7 S N 1.639 117.398 115.700 0.098 0.000 2.542 7 S HA 0.735 5.205 4.470 0.000 0.000 0.293 7 S C -2.589 172.054 174.600 0.072 0.000 1.089 7 S CA -1.381 56.863 58.200 0.072 0.000 0.961 7 S CB 2.080 65.316 63.200 0.059 0.000 1.062 7 S HN 0.319 nan 8.310 nan 0.000 0.483 8 P HA 0.438 nan 4.420 nan 0.000 0.323 8 P C 0.637 177.959 177.300 0.036 0.000 1.309 8 P CA -0.328 62.793 63.100 0.036 0.000 0.739 8 P CB 0.454 32.168 31.700 0.023 0.000 1.454 9 A N -0.888 121.947 122.820 0.024 0.000 1.924 9 A HA 0.239 4.559 4.320 0.000 0.000 0.211 9 A C 1.195 178.789 177.584 0.017 0.000 1.198 9 A CA 0.929 52.977 52.037 0.019 0.000 0.657 9 A CB -0.554 18.453 19.000 0.011 0.000 0.852 9 A HN 0.417 nan 8.150 nan 0.000 0.454 10 I N 0.573 121.153 120.570 0.015 0.000 2.439 10 I HA 0.435 4.605 4.170 0.000 0.000 0.285 10 I C -1.251 174.879 176.117 0.021 0.000 1.021 10 I CA -0.570 60.742 61.300 0.019 0.000 1.091 10 I CB 1.936 39.939 38.000 0.005 0.000 1.242 10 I HN 0.223 nan 8.210 nan 0.000 0.439 11 L N 5.385 126.625 121.223 0.029 0.000 2.346 11 L HA 0.686 5.026 4.340 0.000 0.000 0.274 11 L C -0.681 176.210 176.870 0.036 0.000 1.007 11 L CA 0.223 55.076 54.840 0.022 0.000 0.818 11 L CB 2.134 44.197 42.059 0.007 0.000 1.284 11 L HN 0.492 nan 8.230 nan 0.000 0.424 12 S N 2.916 118.638 115.700 0.036 0.000 2.532 12 S HA 0.953 5.423 4.470 0.000 0.000 0.299 12 S C -1.051 173.574 174.600 0.041 0.000 1.105 12 S CA -0.230 58.006 58.200 0.059 0.000 1.018 12 S CB 1.602 64.842 63.200 0.067 0.000 1.021 12 S HN 0.978 nan 8.310 nan 0.000 0.483 13 A N 2.264 125.110 122.820 0.042 0.000 2.572 13 A HA 0.820 5.140 4.320 0.000 0.000 0.295 13 A C -0.371 177.224 177.584 0.017 0.000 1.072 13 A CA -0.820 51.227 52.037 0.016 0.000 0.691 13 A CB 1.299 20.291 19.000 -0.012 0.000 1.291 13 A HN 0.803 nan 8.150 nan 0.000 0.404 14 S N 1.052 116.755 115.700 0.004 0.000 2.646 14 S HA 0.708 5.178 4.470 0.000 0.000 0.276 14 S C -2.835 171.750 174.600 -0.026 0.000 1.222 14 S CA -1.486 56.708 58.200 -0.010 0.000 1.014 14 S CB 0.591 63.786 63.200 -0.008 0.000 0.991 14 S HN 0.447 nan 8.310 nan 0.000 0.533 15 P HA 0.298 nan 4.420 nan 0.000 0.264 15 P C 1.033 178.311 177.300 -0.036 0.000 1.193 15 P CA 0.989 64.066 63.100 -0.038 0.000 0.763 15 P CB 0.277 31.953 31.700 -0.041 0.000 0.810 16 G N 2.156 110.931 108.800 -0.042 0.000 2.481 16 G HA2 -0.144 3.816 3.960 0.000 0.000 0.200 16 G HA3 -0.144 3.816 3.960 0.000 0.000 0.200 16 G C -0.114 174.757 174.900 -0.047 0.000 1.012 16 G CA -0.453 44.623 45.100 -0.041 0.000 0.676 16 G HN 0.543 nan 8.290 nan 0.000 0.488 17 E N 1.471 121.642 120.200 -0.048 0.000 2.373 17 E HA 0.439 4.789 4.350 0.000 0.000 0.263 17 E C 0.197 176.753 176.600 -0.073 0.000 1.073 17 E CA -0.248 56.121 56.400 -0.051 0.000 0.894 17 E CB 1.087 30.763 29.700 -0.040 0.000 1.008 17 E HN 0.562 nan 8.360 nan 0.000 0.420 18 K N 0.392 120.749 120.400 -0.072 0.000 2.118 18 K HA 0.400 4.721 4.320 0.000 0.000 0.267 18 K C -0.582 175.966 176.600 -0.087 0.000 0.991 18 K CA -0.678 55.554 56.287 -0.092 0.000 0.916 18 K CB 1.178 33.628 32.500 -0.083 0.000 1.041 18 K HN 0.379 nan 8.250 nan 0.000 0.455 19 V N -1.310 118.537 119.914 -0.112 0.000 3.007 19 V HA 0.639 4.759 4.120 0.000 0.000 0.311 19 V C -0.961 175.064 176.094 -0.115 0.000 1.120 19 V CA -0.643 61.597 62.300 -0.100 0.000 0.980 19 V CB 1.831 33.587 31.823 -0.111 0.000 1.033 19 V HN 0.882 nan 8.190 nan 0.000 0.429 20 T N 5.321 119.823 114.554 -0.087 0.000 2.916 20 T HA 0.738 5.088 4.350 0.000 0.000 0.298 20 T C -0.703 173.963 174.700 -0.056 0.000 1.031 20 T CA -0.543 61.506 62.100 -0.086 0.000 0.993 20 T CB 1.286 70.117 68.868 -0.062 0.000 1.045 20 T HN 1.160 nan 8.240 nan 0.000 0.454 21 M N 2.335 121.899 119.600 -0.059 0.000 2.393 21 M HA 0.743 5.223 4.480 0.000 0.000 0.299 21 M C -0.733 175.636 176.300 0.115 0.000 1.103 21 M CA -0.706 54.606 55.300 0.021 0.000 0.910 21 M CB 2.189 34.805 32.600 0.027 0.000 1.659 21 M HN 0.552 nan 8.290 nan 0.000 0.445 22 T N 1.109 115.764 114.554 0.168 0.000 2.912 22 T HA 0.648 4.998 4.350 0.000 0.000 0.288 22 T C -1.389 173.475 174.700 0.273 0.000 1.030 22 T CA -0.525 61.708 62.100 0.221 0.000 1.020 22 T CB 1.712 70.656 68.868 0.127 0.000 1.056 22 T HN 0.980 nan 8.240 nan 0.000 0.480 23 c N 5.265 124.053 118.600 0.314 0.000 2.547 23 c HA 0.721 5.291 4.570 0.000 0.000 0.327 23 c C -0.212 173.995 174.090 0.196 0.000 1.076 23 c CA -0.705 55.757 56.329 0.221 0.000 1.390 23 c CB -0.720 41.873 42.510 0.138 0.000 1.918 23 c HN 1.061 nan 8.230 nan 0.000 0.438 24 R N 2.850 123.429 120.500 0.132 0.000 2.531 24 R HA 0.745 5.085 4.340 0.000 0.000 0.273 24 R C 0.098 176.450 176.300 0.086 0.000 1.070 24 R CA 0.522 56.688 56.100 0.110 0.000 1.112 24 R CB 1.055 31.401 30.300 0.077 0.000 1.049 24 R HN 0.899 nan 8.270 nan 0.000 0.508 25 A N 1.537 124.409 122.820 0.087 0.000 2.413 25 A HA 0.411 4.731 4.320 0.000 0.000 0.307 25 A C 0.469 178.081 177.584 0.047 0.000 1.087 25 A CA -0.674 51.398 52.037 0.059 0.000 0.750 25 A CB 1.565 20.606 19.000 0.068 0.000 1.296 25 A HN 0.819 nan 8.150 nan 0.000 0.423 26 R N 0.046 120.566 120.500 0.033 0.000 2.120 26 R HA -0.054 4.286 4.340 0.000 0.000 0.234 26 R C 0.519 176.838 176.300 0.033 0.000 1.123 26 R CA 1.818 57.935 56.100 0.030 0.000 0.975 26 R CB -0.057 30.257 30.300 0.023 0.000 0.866 26 R HN 0.912 nan 8.270 nan 0.000 0.446 30 V N 2.637 122.606 119.914 0.091 0.000 3.036 30 V HA 0.656 4.776 4.120 0.000 0.000 0.288 30 V C -0.486 175.648 176.094 0.067 0.000 1.407 30 V CA -0.014 62.326 62.300 0.068 0.000 0.983 30 V CB 1.995 33.842 31.823 0.040 0.000 1.128 30 V HN 0.976 nan 8.190 nan 0.000 0.439 31 S N 4.457 120.124 115.700 -0.054 0.000 2.554 31 S HA 0.516 4.986 4.470 0.000 0.000 0.226 31 S C -0.714 173.518 174.600 -0.614 0.000 0.980 31 S CA 0.050 58.073 58.200 -0.295 0.000 0.939 31 S CB -0.039 62.876 63.200 -0.474 0.000 0.832 31 S HN 0.785 nan 8.310 nan 0.000 0.486 32 Y N 0.290 120.559 120.300 -0.052 0.000 2.424 32 Y HA 0.570 5.120 4.550 0.000 0.000 0.323 32 Y C -0.705 174.897 175.900 -0.498 0.000 1.174 32 Y CA -1.212 56.761 58.100 -0.211 0.000 1.060 32 Y CB 1.178 39.545 38.460 -0.156 0.000 1.314 32 Y HN 0.044 nan 8.280 nan 0.000 0.439 33 M N 3.267 122.562 119.600 -0.507 0.000 2.528 33 M HA 0.549 5.029 4.480 0.000 0.000 0.321 33 M C -1.402 174.557 176.300 -0.570 0.000 1.153 33 M CA -0.330 54.611 55.300 -0.598 0.000 0.951 33 M CB 1.342 33.496 32.600 -0.744 0.000 1.705 33 M HN 0.613 nan 8.290 nan 0.000 0.451 34 H N 1.787 120.613 119.070 -0.407 0.000 2.538 34 H HA 0.417 4.973 4.556 0.000 0.000 0.353 34 H C -1.707 173.231 175.328 -0.651 0.000 1.109 34 H CA -0.282 55.543 56.048 -0.372 0.000 1.192 34 H CB 1.149 30.708 29.762 -0.339 0.000 1.555 34 H HN 0.701 nan 8.280 nan 0.000 0.518 35 W N 2.502 123.678 121.300 -0.207 0.000 2.656 35 W HA 0.368 5.028 4.660 0.000 0.000 0.327 35 W C -1.079 175.320 176.519 -0.200 0.000 1.041 35 W CA -0.676 56.618 57.345 -0.085 0.000 1.229 35 W CB 0.825 30.366 29.460 0.135 0.000 1.397 35 W HN 0.414 nan 8.180 nan 0.000 0.479 36 Y N 1.163 121.769 120.300 0.508 0.000 2.393 36 Y HA 0.367 4.917 4.550 0.000 0.000 0.341 36 Y C 0.252 176.287 175.900 0.225 0.000 0.988 36 Y CA -1.466 56.870 58.100 0.393 0.000 1.078 36 Y CB 1.518 40.150 38.460 0.287 0.000 1.203 36 Y HN 0.324 nan 8.280 nan 0.000 0.453 37 Q N 3.706 123.549 119.800 0.071 0.000 2.256 37 Q HA 0.271 4.611 4.340 0.000 0.000 0.254 37 Q C -1.164 174.648 176.000 -0.314 0.000 0.916 37 Q CA -0.537 54.906 55.803 -0.600 0.000 0.932 37 Q CB 1.425 29.162 28.738 -1.667 0.000 1.207 37 Q HN 0.863 nan 8.270 nan 0.000 0.426 38 Q N 3.483 123.113 119.800 -0.283 0.000 2.394 38 Q HA 0.471 4.812 4.340 0.000 0.000 0.273 38 Q C -1.612 174.297 176.000 -0.152 0.000 1.089 38 Q CA -0.669 55.059 55.803 -0.123 0.000 0.812 38 Q CB 1.769 30.540 28.738 0.055 0.000 1.353 38 Q HN 0.550 nan 8.270 nan 0.000 0.438 39 K N 1.064 121.408 120.400 -0.094 0.000 2.435 39 K HA 0.391 4.711 4.320 0.000 0.000 0.251 39 K C -0.616 175.968 176.600 -0.026 0.000 0.954 39 K CA -0.799 55.448 56.287 -0.067 0.000 0.820 39 K CB 2.012 34.472 32.500 -0.067 0.000 1.292 39 K HN 0.849 nan 8.250 nan 0.000 0.436 40 S N -0.351 115.344 115.700 -0.009 0.000 2.572 40 S HA 0.254 4.724 4.470 0.000 0.000 0.267 40 S C 1.253 175.852 174.600 -0.001 0.000 1.361 40 S CA 0.412 58.615 58.200 0.004 0.000 1.009 40 S CB 0.497 63.710 63.200 0.022 0.000 0.888 40 S HN 1.010 nan 8.310 nan 0.000 0.553 41 G N 0.425 109.224 108.800 -0.000 0.000 2.377 41 G HA2 -0.298 3.662 3.960 0.000 0.000 0.250 41 G HA3 -0.298 3.662 3.960 0.000 0.000 0.250 41 G C 0.260 175.154 174.900 -0.010 0.000 1.039 41 G CA 0.751 45.849 45.100 -0.004 0.000 0.625 41 G HN 1.998 nan 8.290 nan 0.000 0.526 42 S N -0.489 115.203 115.700 -0.013 0.000 2.634 42 S HA 0.821 5.291 4.470 0.000 0.000 0.296 42 S C -0.095 174.489 174.600 -0.027 0.000 1.104 42 S CA 0.508 58.699 58.200 -0.016 0.000 0.920 42 S CB 2.133 65.331 63.200 -0.004 0.000 1.111 42 S HN 1.681 nan 8.310 nan 0.000 0.493 43 S N 0.280 115.960 115.700 -0.032 0.000 2.632 43 S HA 0.599 5.069 4.470 0.000 0.000 0.271 43 S C -2.901 171.672 174.600 -0.044 0.000 1.260 43 S CA -1.190 56.975 58.200 -0.058 0.000 1.010 43 S CB -0.495 62.662 63.200 -0.072 0.000 0.965 43 S HN 0.591 nan 8.310 nan 0.000 0.534 44 P HA 0.040 nan 4.420 nan 0.000 0.261 44 P C -0.730 176.613 177.300 0.071 0.000 1.165 44 P CA 0.421 63.509 63.100 -0.020 0.000 0.759 44 P CB 0.165 31.772 31.700 -0.156 0.000 0.772 45 K N 5.298 125.802 120.400 0.173 0.000 2.159 45 K HA 0.381 4.701 4.320 0.000 0.000 0.266 45 K C -2.374 174.530 176.600 0.506 0.000 0.975 45 K CA -2.157 54.305 56.287 0.292 0.000 0.865 45 K CB 0.573 33.281 32.500 0.347 0.000 1.087 45 K HN 0.255 nan 8.250 nan 0.000 0.446 46 P HA -0.112 nan 4.420 nan 0.000 0.262 46 P C -0.259 177.332 177.300 0.484 0.000 1.199 46 P CA 0.224 63.664 63.100 0.567 0.000 0.763 46 P CB 0.424 32.346 31.700 0.371 0.000 0.790 47 W N 4.393 125.761 121.300 0.113 0.000 2.848 47 W HA 0.211 4.871 4.660 0.000 0.000 0.288 47 W C 0.179 176.716 176.519 0.030 0.000 1.060 47 W CA 0.252 57.613 57.345 0.027 0.000 1.712 47 W CB 0.340 29.820 29.460 0.034 0.000 1.155 47 W HN 0.130 nan 8.180 nan 0.000 0.540 48 I N 1.132 121.867 120.570 0.275 0.000 2.389 48 I HA 0.184 4.354 4.170 0.000 0.000 0.288 48 I C -0.158 176.098 176.117 0.231 0.000 0.999 48 I CA -0.577 60.845 61.300 0.203 0.000 1.129 48 I CB 1.575 39.729 38.000 0.257 0.000 1.288 48 I HN -0.066 nan 8.210 nan 0.000 0.444 49 H N 6.782 125.899 119.070 0.078 0.000 2.458 49 H HA 0.450 5.006 4.556 0.000 0.000 0.330 49 H C 0.161 175.470 175.328 -0.031 0.000 1.111 49 H CA -0.036 56.061 56.048 0.082 0.000 1.245 49 H CB 1.855 31.676 29.762 0.098 0.000 1.456 49 H HN 0.876 nan 8.280 nan 0.000 0.488 50 A N 4.015 126.299 122.820 -0.894 0.000 2.303 50 A HA -0.242 4.078 4.320 0.000 0.000 0.286 50 A C 1.293 178.787 177.584 -0.151 0.000 1.429 50 A CA 1.333 52.982 52.037 -0.647 0.000 0.738 50 A CB -2.384 16.282 19.000 -0.556 0.000 1.149 50 A HN 1.178 nan 8.150 nan 0.000 0.364 51 T N -2.077 112.413 114.554 -0.106 0.000 11.377 51 T HA -0.374 3.976 4.350 0.000 0.000 0.415 51 T C 1.436 176.252 174.700 0.192 0.000 1.474 51 T CA 3.165 65.370 62.100 0.176 0.000 2.441 51 T CB -1.719 67.327 68.868 0.297 0.000 2.870 51 T HN 2.623 nan 8.240 nan 0.000 0.977 52 S N -0.717 115.048 115.700 0.109 0.000 2.857 52 S HA 0.233 4.703 4.470 0.000 0.000 0.238 52 S C -0.505 174.135 174.600 0.067 0.000 0.875 52 S CA -0.643 57.609 58.200 0.087 0.000 1.368 52 S CB 0.305 63.557 63.200 0.087 0.000 1.238 52 S HN 0.471 nan 8.310 nan 0.000 0.635 53 N N 1.876 120.621 118.700 0.075 0.000 2.498 53 N HA 0.412 5.152 4.740 0.000 0.000 0.287 53 N C -0.925 174.616 175.510 0.052 0.000 1.097 53 N CA -0.322 52.774 53.050 0.076 0.000 0.973 53 N CB 1.306 39.865 38.487 0.121 0.000 1.153 53 N HN 0.364 nan 8.380 nan 0.000 0.472 54 L N 1.919 123.144 121.223 0.003 0.000 2.278 54 L HA 0.269 4.609 4.340 0.000 0.000 0.287 54 L C 0.782 177.597 176.870 -0.091 0.000 1.072 54 L CA -0.655 54.142 54.840 -0.072 0.000 0.819 54 L CB 0.754 42.760 42.059 -0.089 0.000 1.176 54 L HN 0.506 nan 8.230 nan 0.000 0.435 55 A N 3.362 126.108 122.820 -0.123 0.000 2.565 55 A HA 0.104 4.424 4.320 0.000 0.000 0.237 55 A C 0.752 178.227 177.584 -0.181 0.000 1.053 55 A CA 0.093 52.061 52.037 -0.116 0.000 0.755 55 A CB 0.238 19.180 19.000 -0.097 0.000 0.980 55 A HN 0.784 nan 8.150 nan 0.000 0.506 56 S N 2.098 117.726 115.700 -0.121 0.000 2.558 56 S HA 0.415 4.885 4.470 0.000 0.000 0.288 56 S C 1.322 175.828 174.600 -0.156 0.000 1.318 56 S CA 0.893 59.024 58.200 -0.114 0.000 1.056 56 S CB 0.188 63.345 63.200 -0.072 0.000 0.853 56 S HN 2.559 nan 8.310 nan 0.000 0.505 57 G N 2.043 110.751 108.800 -0.153 0.000 2.201 57 G HA2 -0.174 3.786 3.960 0.000 0.000 0.212 57 G HA3 -0.174 3.786 3.960 0.000 0.000 0.212 57 G C -0.099 174.658 174.900 -0.238 0.000 0.994 57 G CA -0.064 44.941 45.100 -0.159 0.000 0.644 57 G HN 1.189 nan 8.290 nan 0.000 0.508 58 V N 2.639 122.351 119.914 -0.338 0.000 2.417 58 V HA 0.548 4.668 4.120 0.000 0.000 0.291 58 V C -1.847 174.127 176.094 -0.201 0.000 1.024 58 V CA -1.667 60.301 62.300 -0.554 0.000 0.861 58 V CB 1.790 32.899 31.823 -1.190 0.000 0.985 58 V HN 0.122 nan 8.190 nan 0.000 0.436 59 P HA 0.073 nan 4.420 nan 0.000 0.264 59 P C 0.383 177.823 177.300 0.234 0.000 1.183 59 P CA 0.048 63.275 63.100 0.211 0.000 0.763 59 P CB 0.710 32.654 31.700 0.407 0.000 0.807 60 A N 4.218 127.107 122.820 0.115 0.000 2.239 60 A HA -0.119 4.201 4.320 0.000 0.000 0.209 60 A C 1.793 179.418 177.584 0.069 0.000 1.171 60 A CA 0.467 52.553 52.037 0.081 0.000 0.768 60 A CB -0.832 18.190 19.000 0.037 0.000 0.790 60 A HN 0.647 nan 8.150 nan 0.000 0.478 61 R N -1.707 118.830 120.500 0.063 0.000 2.316 61 R HA 0.108 4.448 4.340 0.000 0.000 0.202 61 R C -0.524 175.686 176.300 -0.150 0.000 1.029 61 R CA 0.165 56.224 56.100 -0.069 0.000 1.018 61 R CB -0.353 29.855 30.300 -0.153 0.000 0.888 61 R HN 0.317 nan 8.270 nan 0.000 0.471 62 F N 1.403 121.364 119.950 0.018 0.000 2.403 62 F HA 0.383 4.910 4.527 0.000 0.000 0.326 62 F C 0.424 176.205 175.800 -0.031 0.000 1.081 62 F CA -0.107 57.903 58.000 0.018 0.000 1.041 62 F CB 1.820 40.880 39.000 0.101 0.000 1.234 62 F HN 0.102 nan 8.300 nan 0.000 0.503 63 S N 0.141 115.924 115.700 0.138 0.000 2.552 63 S HA 0.792 5.262 4.470 0.000 0.000 0.272 63 S C -0.951 173.613 174.600 -0.061 0.000 1.150 63 S CA -0.894 57.323 58.200 0.028 0.000 0.849 63 S CB 1.344 64.540 63.200 -0.006 0.000 1.113 63 S HN 1.013 nan 8.310 nan 0.000 0.458 64 G N 0.423 109.191 108.800 -0.053 0.000 2.571 64 G HA2 0.791 4.751 3.960 0.000 0.000 0.304 64 G HA3 0.791 4.751 3.960 0.000 0.000 0.304 64 G C -0.811 174.108 174.900 0.033 0.000 1.314 64 G CA -0.554 44.495 45.100 -0.085 0.000 0.975 64 G HN 1.429 nan 8.290 nan 0.000 0.485 65 S N -0.676 115.070 115.700 0.076 0.000 2.727 65 S HA 0.979 5.449 4.470 0.000 0.000 0.278 65 S C 0.055 174.733 174.600 0.129 0.000 1.186 65 S CA -0.219 58.050 58.200 0.116 0.000 0.836 65 S CB 1.560 64.773 63.200 0.020 0.000 1.186 65 S HN 2.240 nan 8.310 nan 0.000 0.499 66 G N -0.088 108.632 108.800 -0.134 0.000 2.398 66 G HA2 0.620 4.580 3.960 0.000 0.000 0.251 66 G HA3 0.620 4.580 3.960 0.000 0.000 0.251 66 G C -0.967 173.428 174.900 -0.841 0.000 1.277 66 G CA 0.532 45.257 45.100 -0.624 0.000 0.927 66 G HN 2.294 nan 8.290 nan 0.000 0.477 67 S N -2.562 112.351 115.700 -1.311 0.000 2.735 67 S HA 0.606 5.076 4.470 0.000 0.000 0.276 67 S C 1.106 175.468 174.600 -0.398 0.000 0.957 67 S CA 0.636 58.439 58.200 -0.661 0.000 0.933 67 S CB 0.702 63.730 63.200 -0.286 0.000 1.182 67 S HN 2.997 nan 8.310 nan 0.000 0.459 68 G N 1.743 110.488 108.800 -0.093 0.000 2.815 68 G HA2 -0.305 3.655 3.960 0.000 0.000 0.326 68 G HA3 -0.305 3.655 3.960 0.000 0.000 0.326 68 G C 0.785 175.746 174.900 0.100 0.000 1.191 68 G CA 1.747 46.847 45.100 0.000 0.000 0.965 68 G HN 2.479 nan 8.290 nan 0.000 0.564 69 T N -3.292 111.292 114.554 0.049 0.000 3.288 69 T HA 0.664 5.014 4.350 0.000 0.000 0.293 69 T C 0.065 174.834 174.700 0.116 0.000 1.008 69 T CA 1.001 63.170 62.100 0.115 0.000 0.929 69 T CB 0.725 69.633 68.868 0.067 0.000 1.152 69 T HN 1.057 nan 8.240 nan 0.000 0.517 70 S N 0.713 116.422 115.700 0.014 0.000 2.776 70 S HA 0.699 5.169 4.470 0.000 0.000 0.284 70 S C -1.844 172.649 174.600 -0.179 0.000 1.160 70 S CA -0.555 57.635 58.200 -0.016 0.000 1.051 70 S CB 0.734 63.899 63.200 -0.059 0.000 1.037 70 S HN 0.452 nan 8.310 nan 0.000 0.485 71 Y N 1.118 121.493 120.300 0.124 0.000 2.581 71 Y HA 0.724 5.274 4.550 0.000 0.000 0.345 71 Y C 0.295 176.377 175.900 0.304 0.000 1.036 71 Y CA -0.500 57.725 58.100 0.208 0.000 1.042 71 Y CB 2.327 40.934 38.460 0.245 0.000 1.289 71 Y HN 0.669 nan 8.280 nan 0.000 0.471 72 S N 1.329 117.311 115.700 0.470 0.000 2.611 72 S HA 0.726 5.196 4.470 0.000 0.000 0.268 72 S C -2.111 172.341 174.600 -0.245 0.000 1.156 72 S CA -1.004 57.322 58.200 0.211 0.000 0.817 72 S CB 1.740 64.992 63.200 0.085 0.000 1.122 72 S HN 0.859 nan 8.310 nan 0.000 0.466 73 L N 0.732 121.581 121.223 -0.624 0.000 2.381 73 L HA 0.931 5.271 4.340 0.000 0.000 0.268 73 L C -1.524 175.133 176.870 -0.356 0.000 0.997 73 L CA -0.141 54.257 54.840 -0.736 0.000 0.818 73 L CB 2.150 43.354 42.059 -1.425 0.000 1.310 73 L HN 1.009 nan 8.230 nan 0.000 0.416 74 T N 4.489 118.907 114.554 -0.227 0.000 2.933 74 T HA 0.568 4.918 4.350 0.000 0.000 0.305 74 T C -0.633 173.952 174.700 -0.192 0.000 1.092 74 T CA -0.373 61.620 62.100 -0.178 0.000 1.008 74 T CB 1.675 70.466 68.868 -0.130 0.000 1.102 74 T HN 0.502 nan 8.240 nan 0.000 0.469 75 I N 2.205 122.620 120.570 -0.258 0.000 2.466 75 I HA 0.230 4.400 4.170 0.000 0.000 0.279 75 I C 1.615 177.592 176.117 -0.234 0.000 1.033 75 I CA -0.971 60.106 61.300 -0.373 0.000 1.123 75 I CB 1.377 39.058 38.000 -0.532 0.000 1.237 75 I HN 0.861 nan 8.210 nan 0.000 0.460 76 S N 5.689 121.282 115.700 -0.179 0.000 2.445 76 S HA -0.317 4.153 4.470 0.000 0.000 0.293 76 S C 0.830 175.353 174.600 -0.129 0.000 1.163 76 S CA 1.471 59.593 58.200 -0.130 0.000 1.287 76 S CB -0.584 62.547 63.200 -0.116 0.000 1.234 76 S HN 0.811 nan 8.310 nan 0.000 0.446 77 R N 0.400 120.808 120.500 -0.153 0.000 2.625 77 R HA 0.630 4.970 4.340 0.000 0.000 0.286 77 R C -1.542 174.673 176.300 -0.141 0.000 1.406 77 R CA -0.567 55.461 56.100 -0.120 0.000 1.052 77 R CB 1.359 31.613 30.300 -0.077 0.000 1.203 77 R HN 0.143 nan 8.270 nan 0.000 0.502 78 V N 2.719 122.548 119.914 -0.143 0.000 2.644 78 V HA -0.091 4.029 4.120 0.000 0.000 0.305 78 V C 0.764 176.811 176.094 -0.079 0.000 1.053 78 V CA 0.726 62.943 62.300 -0.138 0.000 1.186 78 V CB 0.309 32.072 31.823 -0.099 0.000 0.895 78 V HN 0.658 nan 8.190 nan 0.000 0.490 79 E N 2.787 122.959 120.200 -0.047 0.000 2.803 79 E HA 0.699 5.049 4.350 0.000 0.000 0.250 79 E C 1.032 177.638 176.600 0.010 0.000 1.102 79 E CA 0.059 56.455 56.400 -0.006 0.000 1.017 79 E CB 0.755 30.468 29.700 0.023 0.000 1.346 79 E HN 0.580 nan 8.360 nan 0.000 0.532 80 A N 0.228 123.053 122.820 0.008 0.000 2.030 80 A HA -0.043 4.277 4.320 0.000 0.000 0.215 80 A C 1.093 178.689 177.584 0.019 0.000 1.164 80 A CA 0.992 53.025 52.037 -0.007 0.000 0.697 80 A CB -0.482 18.497 19.000 -0.034 0.000 0.827 80 A HN 0.545 nan 8.150 nan 0.000 0.457 81 E N -0.001 120.230 120.200 0.052 0.000 2.321 81 E HA 0.106 4.456 4.350 0.000 0.000 0.189 81 E C -0.371 176.312 176.600 0.138 0.000 1.125 81 E CA 0.385 56.833 56.400 0.080 0.000 1.005 81 E CB 0.025 29.781 29.700 0.092 0.000 1.140 81 E HN 0.298 nan 8.360 nan 0.000 0.457 82 D N 0.563 121.045 120.400 0.137 0.000 2.469 82 D HA 0.178 4.818 4.640 0.000 0.000 0.213 82 D C 0.020 176.443 176.300 0.205 0.000 1.135 82 D CA -0.069 54.068 54.000 0.228 0.000 0.834 82 D CB 0.561 41.499 40.800 0.230 0.000 1.009 82 D HN 0.329 nan 8.370 nan 0.000 0.507 83 A N 0.944 123.827 122.820 0.104 0.000 2.492 83 A HA 0.583 4.903 4.320 0.000 0.000 0.254 83 A C 0.333 177.945 177.584 0.047 0.000 1.091 83 A CA 0.488 52.576 52.037 0.084 0.000 0.768 83 A CB 0.074 19.088 19.000 0.023 0.000 1.028 83 A HN 0.200 nan 8.150 nan 0.000 0.498 84 A N 2.167 125.022 122.820 0.058 0.000 2.517 84 A HA 0.620 4.940 4.320 0.000 0.000 0.296 84 A C -0.293 177.244 177.584 -0.079 0.000 0.983 84 A CA -0.366 51.611 52.037 -0.099 0.000 0.634 84 A CB -0.039 18.756 19.000 -0.342 0.000 1.341 84 A HN 1.008 nan 8.150 nan 0.000 0.438 85 T N 0.975 115.412 114.554 -0.194 0.000 2.907 85 T HA 0.663 5.013 4.350 0.000 0.000 0.284 85 T C -1.170 173.270 174.700 -0.432 0.000 1.004 85 T CA 0.317 62.299 62.100 -0.197 0.000 1.063 85 T CB 0.410 69.151 68.868 -0.212 0.000 0.992 85 T HN 0.389 nan 8.240 nan 0.000 0.483 86 Y N 0.710 120.878 120.300 -0.220 0.000 2.446 86 Y HA 0.572 5.122 4.550 0.000 0.000 0.345 86 Y C -0.809 174.995 175.900 -0.160 0.000 0.984 86 Y CA -1.075 56.992 58.100 -0.055 0.000 1.058 86 Y CB 1.525 40.037 38.460 0.086 0.000 1.220 86 Y HN 0.566 nan 8.280 nan 0.000 0.455 87 Y N 1.368 121.897 120.300 0.382 0.000 2.391 87 Y HA 0.526 5.077 4.550 0.000 0.000 0.341 87 Y C -0.035 175.904 175.900 0.066 0.000 0.965 87 Y CA -1.478 56.783 58.100 0.268 0.000 1.067 87 Y CB 1.453 40.108 38.460 0.324 0.000 1.199 87 Y HN 0.794 nan 8.280 nan 0.000 0.450 88 c N 2.213 120.776 118.600 -0.062 0.000 2.351 88 c HA 0.837 5.407 4.570 0.000 0.000 0.359 88 c C -0.580 173.347 174.090 -0.271 0.000 1.193 88 c CA -0.547 55.423 56.329 -0.598 0.000 2.270 88 c CB 1.452 43.327 42.510 -1.059 0.000 2.369 88 c HN 0.828 nan 8.230 nan 0.000 0.553 89 Q N 1.853 121.413 119.800 -0.401 0.000 2.313 89 Q HA 0.381 4.721 4.340 0.000 0.000 0.255 89 Q C -1.615 174.224 176.000 -0.269 0.000 0.944 89 Q CA 0.136 55.688 55.803 -0.418 0.000 0.881 89 Q CB 2.203 30.717 28.738 -0.373 0.000 1.375 89 Q HN 1.062 nan 8.270 nan 0.000 0.422 90 Q N 1.835 121.472 119.800 -0.272 0.000 2.348 90 Q HA 0.604 4.945 4.340 0.000 0.000 0.271 90 Q C -0.849 175.137 176.000 -0.024 0.000 1.067 90 Q CA -0.571 55.181 55.803 -0.086 0.000 0.839 90 Q CB 1.769 30.436 28.738 -0.118 0.000 1.354 90 Q HN 0.614 nan 8.270 nan 0.000 0.447 91 W N 2.098 123.377 121.300 -0.036 0.000 1.641 91 W HA 0.412 5.073 4.660 0.000 0.000 0.294 91 W C -0.154 176.381 176.519 0.026 0.000 0.886 91 W CA -0.869 56.447 57.345 -0.047 0.000 2.194 91 W CB 0.569 29.986 29.460 -0.073 0.000 1.139 91 W HN 0.818 nan 8.180 nan 0.000 0.502 92 S N 0.132 116.005 115.700 0.289 0.000 2.368 92 S HA -0.066 4.404 4.470 0.000 0.000 0.224 92 S C 0.975 175.707 174.600 0.219 0.000 1.029 92 S CA 1.529 59.859 58.200 0.217 0.000 0.988 92 S CB 0.170 63.456 63.200 0.142 0.000 0.838 92 S HN 0.259 nan 8.310 nan 0.000 0.462 93 S N 0.276 116.117 115.700 0.236 0.000 2.561 93 S HA 0.506 4.976 4.470 0.000 0.000 0.303 93 S C -0.940 173.832 174.600 0.286 0.000 1.110 93 S CA -0.815 57.519 58.200 0.223 0.000 1.034 93 S CB 1.191 64.470 63.200 0.132 0.000 1.010 93 S HN 0.388 nan 8.310 nan 0.000 0.482 94 H N 3.643 122.871 119.070 0.263 0.000 2.790 94 H HA 0.398 4.954 4.556 0.000 0.000 0.358 94 H C -1.491 173.908 175.328 0.120 0.000 1.103 94 H CA -0.154 56.063 56.048 0.281 0.000 1.426 94 H CB 0.616 30.545 29.762 0.277 0.000 1.424 94 H HN 0.611 nan 8.280 nan 0.000 0.599 95 P HA 0.121 nan 4.420 nan 0.000 0.275 95 P C -2.749 174.221 177.300 -0.551 0.000 1.270 95 P CA -1.318 61.478 63.100 -0.508 0.000 0.791 95 P CB -0.025 31.525 31.700 -0.251 0.000 1.089 96 P HA 0.216 nan 4.420 nan 0.000 0.290 96 P C -0.876 176.071 177.300 -0.588 0.000 1.275 96 P CA -0.121 62.374 63.100 -1.009 0.000 0.841 96 P CB 1.114 31.646 31.700 -1.947 0.000 1.042 97 T N -0.532 113.750 114.554 -0.454 0.000 2.907 97 T HA 0.678 5.028 4.350 0.000 0.000 0.292 97 T C -0.646 173.835 174.700 -0.366 0.000 1.043 97 T CA -0.507 61.429 62.100 -0.274 0.000 1.003 97 T CB 0.852 69.630 68.868 -0.150 0.000 1.084 97 T HN 0.102 nan 8.240 nan 0.000 0.483 98 F N 0.662 120.533 119.950 -0.131 0.000 2.469 98 F HA 0.639 5.167 4.527 0.000 0.000 0.332 98 F C 1.238 177.026 175.800 -0.019 0.000 1.103 98 F CA -0.576 57.380 58.000 -0.073 0.000 0.979 98 F CB 1.591 40.530 39.000 -0.102 0.000 1.137 98 F HN 0.982 nan 8.300 nan 0.000 0.463 99 G N 0.320 109.222 108.800 0.168 0.000 2.699 99 G HA2 0.274 4.234 3.960 0.000 0.000 0.246 99 G HA3 0.274 4.234 3.960 0.000 0.000 0.246 99 G C 0.651 175.698 174.900 0.245 0.000 1.219 99 G CA -0.113 45.073 45.100 0.145 0.000 0.866 99 G HN 0.755 nan 8.290 nan 0.000 0.572 100 S N -0.833 114.966 115.700 0.165 0.000 2.593 100 S HA 0.411 4.881 4.470 0.000 0.000 0.217 100 S C 1.188 175.880 174.600 0.153 0.000 0.966 100 S CA 0.514 58.820 58.200 0.177 0.000 0.914 100 S CB -0.321 62.939 63.200 0.099 0.000 0.776 100 S HN 2.323 nan 8.310 nan 0.000 0.523 101 G N 1.334 110.178 108.800 0.074 0.000 3.153 101 G HA2 -0.098 3.862 3.960 0.000 0.000 0.686 101 G HA3 -0.098 3.862 3.960 0.000 0.000 0.686 101 G C -0.420 174.393 174.900 -0.145 0.000 0.995 101 G CA -0.548 44.429 45.100 -0.204 0.000 0.783 101 G HN 0.485 nan 8.290 nan 0.000 0.551 102 T N 2.029 116.563 114.554 -0.034 0.000 2.869 102 T HA 0.512 4.862 4.350 0.000 0.000 0.295 102 T C 0.570 175.296 174.700 0.044 0.000 0.987 102 T CA -0.029 62.090 62.100 0.032 0.000 1.109 102 T CB 1.783 70.706 68.868 0.092 0.000 0.932 102 T HN 0.728 nan 8.240 nan 0.000 0.518 103 K N 3.012 123.438 120.400 0.044 0.000 2.449 103 K HA 0.349 4.669 4.320 0.000 0.000 0.257 103 K C -0.862 175.798 176.600 0.099 0.000 0.989 103 K CA -0.906 55.426 56.287 0.074 0.000 0.916 103 K CB 0.593 33.114 32.500 0.035 0.000 1.136 103 K HN 0.307 nan 8.250 nan 0.000 0.439 104 L N 5.302 126.619 121.223 0.157 0.000 2.462 104 L HA 0.115 4.455 4.340 0.000 0.000 0.272 104 L C -0.291 176.655 176.870 0.127 0.000 1.166 104 L CA 0.662 55.575 54.840 0.122 0.000 0.880 104 L CB 0.311 42.460 42.059 0.150 0.000 1.142 104 L HN 0.729 nan 8.230 nan 0.000 0.473 105 E N 5.208 125.481 120.200 0.121 0.000 2.277 105 E HA 0.525 4.875 4.350 0.000 0.000 0.266 105 E C -1.202 175.486 176.600 0.146 0.000 0.901 105 E CA -1.003 55.498 56.400 0.168 0.000 0.782 105 E CB 2.191 32.051 29.700 0.266 0.000 1.228 105 E HN 0.283 nan 8.360 nan 0.000 0.424 106 I N 2.093 122.743 120.570 0.134 0.000 2.377 106 I HA 0.236 4.406 4.170 0.000 0.000 0.293 106 I C 0.294 176.441 176.117 0.050 0.000 0.987 106 I CA -0.912 60.424 61.300 0.060 0.000 1.185 106 I CB 1.307 39.303 38.000 -0.007 0.000 1.341 106 I HN 0.490 nan 8.210 nan 0.000 0.455 107 K N 6.996 127.416 120.400 0.033 0.000 2.270 107 K HA 0.520 4.840 4.320 0.000 0.000 0.276 107 K C -0.065 176.383 176.600 -0.254 0.000 1.023 107 K CA -0.488 55.795 56.287 -0.007 0.000 0.955 107 K CB 1.303 33.854 32.500 0.085 0.000 0.975 107 K HN 0.670 nan 8.250 nan 0.000 0.471 108 R N -0.594 119.564 120.500 -0.570 0.000 2.752 108 R HA 0.577 4.917 4.340 0.000 0.000 0.271 108 R C -1.141 174.980 176.300 -0.298 0.000 1.026 108 R CA -1.069 54.763 56.100 -0.447 0.000 0.901 108 R CB 0.805 30.789 30.300 -0.526 0.000 1.243 108 R HN 0.515 nan 8.270 nan 0.000 0.463 109 A N 1.239 123.988 122.820 -0.118 0.000 2.520 109 A HA 0.117 4.437 4.320 0.000 0.000 0.235 109 A C -0.391 177.251 177.584 0.098 0.000 1.065 109 A CA 0.065 52.108 52.037 0.009 0.000 0.764 109 A CB -0.197 18.811 19.000 0.014 0.000 1.002 109 A HN 0.688 nan 8.150 nan 0.000 0.502 110 D N 0.300 120.826 120.400 0.210 0.000 2.478 110 D HA 0.382 5.023 4.640 0.000 0.000 0.234 110 D C 0.229 176.677 176.300 0.247 0.000 1.154 110 D CA 1.714 55.898 54.000 0.307 0.000 0.874 110 D CB 0.597 41.521 40.800 0.206 0.000 1.198 110 D HN 0.805 nan 8.370 nan 0.000 0.455 111 A N 0.499 123.524 122.820 0.341 0.000 2.486 111 A HA 0.704 5.024 4.320 0.000 0.000 0.300 111 A C -1.025 176.757 177.584 0.330 0.000 1.048 111 A CA -0.643 51.550 52.037 0.260 0.000 0.696 111 A CB 1.809 20.932 19.000 0.205 0.000 1.278 111 A HN 0.544 nan 8.150 nan 0.000 0.405 112 A N 2.913 125.875 122.820 0.236 0.000 2.317 112 A HA 0.843 5.163 4.320 0.000 0.000 0.327 112 A C -2.525 175.149 177.584 0.150 0.000 1.178 112 A CA -1.781 50.390 52.037 0.223 0.000 0.817 112 A CB 0.062 19.165 19.000 0.172 0.000 1.189 112 A HN 0.618 nan 8.150 nan 0.000 0.489 113 P HA 0.071 nan 4.420 nan 0.000 0.264 113 P C -0.343 176.995 177.300 0.064 0.000 1.183 113 P CA 0.515 63.653 63.100 0.063 0.000 0.763 113 P CB 0.161 31.771 31.700 -0.150 0.000 0.807 114 T N 2.389 116.998 114.554 0.093 0.000 2.744 114 T HA 0.365 4.715 4.350 0.000 0.000 0.291 114 T C 0.286 175.029 174.700 0.073 0.000 0.957 114 T CA -0.501 61.642 62.100 0.071 0.000 1.002 114 T CB 0.668 69.582 68.868 0.077 0.000 0.919 114 T HN 0.103 nan 8.240 nan 0.000 0.468 115 V N 3.438 123.373 119.914 0.035 0.000 2.581 115 V HA 0.837 4.957 4.120 0.000 0.000 0.303 115 V C -0.041 176.053 176.094 -0.000 0.000 1.041 115 V CA -0.763 61.547 62.300 0.016 0.000 0.907 115 V CB 1.812 33.609 31.823 -0.045 0.000 0.994 115 V HN 1.123 nan 8.190 nan 0.000 0.442 116 S N 4.058 119.751 115.700 -0.012 0.000 2.535 116 S HA 0.765 5.236 4.470 0.000 0.000 0.272 116 S C -1.157 173.238 174.600 -0.341 0.000 1.149 116 S CA -0.635 57.473 58.200 -0.154 0.000 0.888 116 S CB 1.749 64.898 63.200 -0.085 0.000 1.110 116 S HN 0.746 nan 8.310 nan 0.000 0.463 117 I N 1.739 121.966 120.570 -0.571 0.000 2.740 117 I HA 0.863 5.033 4.170 0.000 0.000 0.303 117 I C -1.956 173.639 176.117 -0.870 0.000 1.044 117 I CA -1.302 59.739 61.300 -0.433 0.000 1.064 117 I CB 1.492 39.471 38.000 -0.035 0.000 1.249 117 I HN 0.787 nan 8.210 nan 0.000 0.433 118 F N 4.978 124.978 119.950 0.082 0.000 2.591 118 F HA 0.591 5.118 4.527 0.000 0.000 0.309 118 F C -2.498 173.294 175.800 -0.014 0.000 1.098 118 F CA -2.145 55.852 58.000 -0.005 0.000 0.937 118 F CB 1.226 40.201 39.000 -0.041 0.000 1.250 118 F HN 0.203 nan 8.300 nan 0.000 0.447 119 P HA 0.339 nan 4.420 nan 0.000 0.276 119 P C -2.570 174.641 177.300 -0.148 0.000 1.252 119 P CA -1.356 61.633 63.100 -0.186 0.000 0.802 119 P CB 0.170 31.530 31.700 -0.566 0.000 1.035 120 P HA 0.039 nan 4.420 nan 0.000 0.271 120 P C -0.154 177.025 177.300 -0.203 0.000 1.238 120 P CA 0.083 63.001 63.100 -0.302 0.000 0.794 120 P CB 0.159 31.537 31.700 -0.537 0.000 0.959 121 S N -1.322 114.285 115.700 -0.155 0.000 2.681 121 S HA 0.317 4.787 4.470 0.000 0.000 0.299 121 S C 1.111 175.659 174.600 -0.086 0.000 1.113 121 S CA -0.293 57.844 58.200 -0.104 0.000 1.013 121 S CB 1.060 64.209 63.200 -0.085 0.000 1.076 121 S HN 0.296 nan 8.310 nan 0.000 0.534 122 S N 1.433 117.099 115.700 -0.057 0.000 2.359 122 S HA -0.169 4.301 4.470 0.000 0.000 0.224 122 S C 1.684 176.262 174.600 -0.037 0.000 1.035 122 S CA 1.618 59.796 58.200 -0.036 0.000 1.018 122 S CB -0.794 62.393 63.200 -0.022 0.000 0.876 122 S HN 0.867 nan 8.310 nan 0.000 0.448 123 E N 1.682 121.857 120.200 -0.041 0.000 2.033 123 E HA -0.329 4.021 4.350 0.000 0.000 0.199 123 E C 2.322 178.894 176.600 -0.047 0.000 1.011 123 E CA 1.536 57.913 56.400 -0.039 0.000 0.815 123 E CB -0.401 29.274 29.700 -0.041 0.000 0.755 123 E HN 0.668 nan 8.360 nan 0.000 0.451 124 Q N 1.147 120.908 119.800 -0.066 0.000 2.061 124 Q HA -0.206 4.134 4.340 0.000 0.000 0.204 124 Q C 2.351 178.308 176.000 -0.072 0.000 0.984 124 Q CA 1.349 57.106 55.803 -0.077 0.000 0.846 124 Q CB -0.168 28.504 28.738 -0.110 0.000 0.902 124 Q HN 0.272 nan 8.270 nan 0.000 0.421 125 L N 0.041 121.218 121.223 -0.077 0.000 1.956 125 L HA -0.266 4.074 4.340 0.000 0.000 0.216 125 L C 2.502 179.359 176.870 -0.022 0.000 1.073 125 L CA 1.906 56.715 54.840 -0.052 0.000 0.762 125 L CB -1.017 41.022 42.059 -0.032 0.000 0.889 125 L HN 0.343 nan 8.230 nan 0.000 0.433 126 T N -0.481 114.063 114.554 -0.017 0.000 2.759 126 T HA -0.348 4.002 4.350 0.000 0.000 0.247 126 T C 1.576 176.269 174.700 -0.012 0.000 1.131 126 T CA 2.379 64.472 62.100 -0.012 0.000 1.135 126 T CB -0.395 68.463 68.868 -0.017 0.000 0.825 126 T HN 0.609 nan 8.240 nan 0.000 0.483 127 S N -0.633 115.055 115.700 -0.021 0.000 2.556 127 S HA 0.498 4.968 4.470 0.000 0.000 0.216 127 S C 1.671 176.261 174.600 -0.017 0.000 0.970 127 S CA 0.621 58.810 58.200 -0.019 0.000 0.912 127 S CB 0.861 64.046 63.200 -0.025 0.000 0.790 127 S HN 0.963 nan 8.310 nan 0.000 0.504 128 G N 0.832 109.623 108.800 -0.015 0.000 2.254 128 G HA2 -0.113 3.847 3.960 0.000 0.000 0.225 128 G HA3 -0.113 3.847 3.960 0.000 0.000 0.225 128 G C 0.400 175.289 174.900 -0.020 0.000 1.003 128 G CA -0.376 44.718 45.100 -0.009 0.000 0.622 128 G HN 0.986 nan 8.290 nan 0.000 0.507 129 G N 0.058 108.834 108.800 -0.040 0.000 2.503 129 G HA2 0.711 4.672 3.960 0.000 0.000 0.257 129 G HA3 0.711 4.672 3.960 0.000 0.000 0.257 129 G C -0.054 174.788 174.900 -0.096 0.000 1.214 129 G CA 0.518 45.581 45.100 -0.061 0.000 0.839 129 G HN 1.668 nan 8.290 nan 0.000 0.559 130 A N 0.822 123.565 122.820 -0.128 0.000 2.446 130 A HA 0.701 5.021 4.320 0.000 0.000 0.282 130 A C -0.326 177.096 177.584 -0.270 0.000 1.102 130 A CA -0.444 51.447 52.037 -0.242 0.000 0.737 130 A CB 1.380 20.266 19.000 -0.190 0.000 1.212 130 A HN 0.725 nan 8.150 nan 0.000 0.434 131 S N 0.804 116.320 115.700 -0.307 0.000 2.557 131 S HA 0.703 5.174 4.470 0.000 0.000 0.291 131 S C -0.420 174.002 174.600 -0.297 0.000 1.116 131 S CA -0.478 57.557 58.200 -0.274 0.000 0.992 131 S CB 1.685 64.766 63.200 -0.197 0.000 1.028 131 S HN 0.813 nan 8.310 nan 0.000 0.484 132 V N 2.566 122.273 119.914 -0.345 0.000 2.715 132 V HA 0.786 4.906 4.120 0.000 0.000 0.310 132 V C -0.493 175.472 176.094 -0.215 0.000 1.054 132 V CA -0.738 61.400 62.300 -0.270 0.000 0.928 132 V CB 1.796 33.414 31.823 -0.342 0.000 1.007 132 V HN 0.601 nan 8.190 nan 0.000 0.437 133 V N 2.097 122.037 119.914 0.043 0.000 2.760 133 V HA 0.516 4.636 4.120 0.000 0.000 0.309 133 V C -1.013 175.182 176.094 0.169 0.000 1.077 133 V CA -0.368 61.970 62.300 0.062 0.000 0.910 133 V CB 2.230 33.986 31.823 -0.112 0.000 1.008 133 V HN 1.077 nan 8.190 nan 0.000 0.424 134 c N 5.540 124.195 118.600 0.092 0.000 2.396 134 c HA 0.731 5.301 4.570 0.000 0.000 0.321 134 c C -0.854 173.161 174.090 -0.125 0.000 1.233 134 c CA -0.749 55.570 56.329 -0.017 0.000 1.440 134 c CB 0.529 43.007 42.510 -0.052 0.000 2.110 134 c HN 0.667 nan 8.230 nan 0.000 0.473 135 F N 5.183 125.229 119.950 0.160 0.000 2.421 135 F HA 0.755 5.282 4.527 0.000 0.000 0.337 135 F C -0.113 175.726 175.800 0.064 0.000 1.105 135 F CA -0.940 57.141 58.000 0.134 0.000 1.049 135 F CB 1.351 40.484 39.000 0.221 0.000 1.139 135 F HN 0.236 nan 8.300 nan 0.000 0.479 136 L N 4.518 125.918 121.223 0.295 0.000 2.457 136 L HA 0.422 4.762 4.340 0.000 0.000 0.266 136 L C -0.840 176.210 176.870 0.300 0.000 0.979 136 L CA -0.362 54.586 54.840 0.179 0.000 0.857 136 L CB 1.388 43.463 42.059 0.027 0.000 1.213 136 L HN 0.417 nan 8.230 nan 0.000 0.418 137 N N 3.933 122.791 118.700 0.264 0.000 2.399 137 N HA 0.405 5.146 4.740 0.000 0.000 0.284 137 N C -0.932 174.693 175.510 0.191 0.000 1.025 137 N CA -0.525 52.649 53.050 0.208 0.000 0.885 137 N CB 2.098 40.652 38.487 0.113 0.000 1.339 137 N HN 0.537 nan 8.380 nan 0.000 0.487 138 N N 1.373 120.142 118.700 0.114 0.000 2.725 138 N HA -0.177 4.563 4.740 0.000 0.000 0.256 138 N C -0.869 174.728 175.510 0.144 0.000 1.087 138 N CA 0.667 53.744 53.050 0.046 0.000 0.690 138 N CB -1.495 37.022 38.487 0.049 0.000 0.891 138 N HN 0.481 nan 8.380 nan 0.000 0.553 139 F N -0.910 119.100 119.950 0.101 0.000 2.572 139 F HA 0.875 5.403 4.527 0.000 0.000 0.342 139 F C -0.335 175.659 175.800 0.323 0.000 1.064 139 F CA -1.226 56.837 58.000 0.105 0.000 1.008 139 F CB 1.154 40.051 39.000 -0.172 0.000 1.303 139 F HN 0.062 nan 8.300 nan 0.000 0.492 140 Y N 0.691 121.307 120.300 0.527 0.000 2.521 140 Y HA 0.490 5.040 4.550 0.000 0.000 0.328 140 Y C -3.037 173.212 175.900 0.582 0.000 1.151 140 Y CA -2.015 56.379 58.100 0.490 0.000 1.054 140 Y CB 2.239 40.859 38.460 0.266 0.000 1.338 140 Y HN 0.482 nan 8.280 nan 0.000 0.453 141 P HA 0.278 nan 4.420 nan 0.000 0.306 141 P C -0.496 176.856 177.300 0.087 0.000 1.309 141 P CA -0.270 62.398 63.100 -0.721 0.000 0.759 141 P CB 0.851 31.988 31.700 -0.939 0.000 1.314 142 K N -1.053 119.221 120.400 -0.209 0.000 2.442 142 K HA -0.041 4.279 4.320 0.000 0.000 0.198 142 K C -0.541 176.182 176.600 0.205 0.000 1.042 142 K CA 1.050 57.275 56.287 -0.103 0.000 0.958 142 K CB -1.013 30.953 32.500 -0.889 0.000 0.766 142 K HN 0.318 nan 8.250 nan 0.000 0.474 143 D N 1.889 122.362 120.400 0.122 0.000 2.498 143 D HA 0.163 4.803 4.640 0.000 0.000 0.229 143 D C -0.480 175.960 176.300 0.234 0.000 1.188 143 D CA 0.109 54.176 54.000 0.112 0.000 1.028 143 D CB 0.237 41.035 40.800 -0.004 0.000 1.087 143 D HN 0.206 nan 8.370 nan 0.000 0.510 144 I N 1.329 122.030 120.570 0.217 0.000 3.062 144 I HA 0.434 4.604 4.170 0.000 0.000 0.316 144 I C -0.488 175.687 176.117 0.096 0.000 1.041 144 I CA -0.723 60.605 61.300 0.046 0.000 1.069 144 I CB 1.300 39.047 38.000 -0.422 0.000 1.300 144 I HN 0.313 nan 8.210 nan 0.000 0.518 145 N N 3.028 121.742 118.700 0.023 0.000 2.710 145 N HA 0.363 5.103 4.740 0.000 0.000 0.257 145 N C -2.308 173.170 175.510 -0.052 0.000 1.327 145 N CA -0.481 52.591 53.050 0.037 0.000 0.861 145 N CB 2.484 40.996 38.487 0.042 0.000 1.532 145 N HN 0.479 nan 8.380 nan 0.000 0.499 146 V N 1.099 120.969 119.914 -0.074 0.000 2.668 146 V HA 0.532 4.652 4.120 0.000 0.000 0.304 146 V C -1.332 174.628 176.094 -0.222 0.000 1.071 146 V CA -0.560 61.626 62.300 -0.190 0.000 0.894 146 V CB 1.566 33.240 31.823 -0.248 0.000 1.008 146 V HN 0.737 nan 8.190 nan 0.000 0.425 147 K N 5.442 125.681 120.400 -0.269 0.000 2.182 147 K HA 0.486 4.806 4.320 0.000 0.000 0.262 147 K C -1.573 174.832 176.600 -0.324 0.000 0.957 147 K CA -0.355 55.812 56.287 -0.201 0.000 0.842 147 K CB 1.980 34.423 32.500 -0.095 0.000 1.099 147 K HN 0.694 nan 8.250 nan 0.000 0.438 148 W N 2.724 124.010 121.300 -0.023 0.000 2.316 148 W HA 0.295 4.955 4.660 0.000 0.000 0.308 148 W C -0.066 176.434 176.519 -0.033 0.000 1.106 148 W CA -0.519 56.813 57.345 -0.021 0.000 1.262 148 W CB 1.045 30.499 29.460 -0.009 0.000 1.233 148 W HN 0.178 nan 8.180 nan 0.000 0.447 149 K N 5.039 125.566 120.400 0.211 0.000 2.535 149 K HA 0.364 4.684 4.320 0.000 0.000 0.253 149 K C -0.556 176.048 176.600 0.005 0.000 0.953 149 K CA -0.839 55.489 56.287 0.069 0.000 0.863 149 K CB 1.248 33.740 32.500 -0.012 0.000 1.111 149 K HN 0.433 nan 8.250 nan 0.000 0.431 150 I N -0.314 120.205 120.570 -0.085 0.000 2.428 150 I HA 0.318 4.488 4.170 0.000 0.000 0.289 150 I C 0.417 176.338 176.117 -0.327 0.000 1.019 150 I CA -0.275 60.834 61.300 -0.319 0.000 1.351 150 I CB 0.707 38.471 38.000 -0.392 0.000 1.412 150 I HN 0.612 nan 8.210 nan 0.000 0.513 151 D N 3.673 123.810 120.400 -0.439 0.000 4.259 151 D HA -0.203 4.437 4.640 0.000 0.000 0.150 151 D C 0.596 176.801 176.300 -0.158 0.000 0.731 151 D CA 2.325 56.178 54.000 -0.245 0.000 1.138 151 D CB -1.258 39.494 40.800 -0.079 0.000 0.540 151 D HN 1.069 nan 8.370 nan 0.000 0.507 152 G N -0.341 108.401 108.800 -0.097 0.000 2.370 152 G HA2 0.440 4.400 3.960 0.000 0.000 0.272 152 G HA3 0.440 4.400 3.960 0.000 0.000 0.272 152 G C 0.011 174.864 174.900 -0.078 0.000 1.208 152 G CA 0.488 45.545 45.100 -0.072 0.000 0.856 152 G HN 0.746 nan 8.290 nan 0.000 0.500 153 S N 1.180 116.839 115.700 -0.068 0.000 3.052 153 S HA -0.056 4.414 4.470 0.000 0.000 0.346 153 S C 0.173 174.747 174.600 -0.044 0.000 0.885 153 S CA 0.228 58.394 58.200 -0.056 0.000 2.087 153 S CB 0.012 63.184 63.200 -0.047 0.000 1.245 153 S HN 0.656 nan 8.310 nan 0.000 0.677 154 E N 1.555 121.724 120.200 -0.052 0.000 2.179 154 E HA 0.450 4.800 4.350 0.000 0.000 0.275 154 E C 0.008 176.598 176.600 -0.018 0.000 0.945 154 E CA -0.837 55.541 56.400 -0.037 0.000 0.792 154 E CB 1.104 30.776 29.700 -0.048 0.000 1.125 154 E HN 0.617 nan 8.360 nan 0.000 0.397 155 R N 2.358 122.859 120.500 0.002 0.000 2.641 155 R HA 0.232 4.572 4.340 0.000 0.000 0.269 155 R C -0.368 175.958 176.300 0.044 0.000 1.074 155 R CA 0.130 56.251 56.100 0.034 0.000 1.133 155 R CB 0.571 30.888 30.300 0.029 0.000 1.029 155 R HN 0.554 nan 8.270 nan 0.000 0.488 156 Q N 1.063 120.920 119.800 0.094 0.000 2.421 156 Q HA 0.206 4.546 4.340 0.000 0.000 0.280 156 Q C -1.037 175.017 176.000 0.089 0.000 1.085 156 Q CA -1.109 54.735 55.803 0.068 0.000 0.807 156 Q CB 2.253 31.012 28.738 0.035 0.000 1.405 156 Q HN 0.764 nan 8.270 nan 0.000 0.419 157 N N -1.460 117.271 118.700 0.050 0.000 2.538 157 N HA 0.536 5.276 4.740 0.000 0.000 0.292 157 N C 0.230 175.740 175.510 -0.001 0.000 1.262 157 N CA 0.420 53.495 53.050 0.042 0.000 0.976 157 N CB 0.747 39.257 38.487 0.037 0.000 1.161 157 N HN 0.696 nan 8.380 nan 0.000 0.598 158 G N -1.908 106.888 108.800 -0.007 0.000 2.325 158 G HA2 -0.003 3.957 3.960 0.000 0.000 0.248 158 G HA3 -0.003 3.957 3.960 0.000 0.000 0.248 158 G C -0.697 174.156 174.900 -0.080 0.000 1.108 158 G CA 0.142 45.218 45.100 -0.041 0.000 0.881 158 G HN 1.069 nan 8.290 nan 0.000 0.494 159 V N -0.016 119.878 119.914 -0.033 0.000 3.007 159 V HA 0.905 5.025 4.120 0.000 0.000 0.311 159 V C -1.349 174.759 176.094 0.023 0.000 1.120 159 V CA -1.302 60.980 62.300 -0.031 0.000 0.980 159 V CB 2.091 33.957 31.823 0.073 0.000 1.033 159 V HN 0.497 nan 8.190 nan 0.000 0.429 160 L N 4.660 125.895 121.223 0.021 0.000 2.438 160 L HA 0.677 5.017 4.340 0.000 0.000 0.270 160 L C -0.705 176.171 176.870 0.010 0.000 0.972 160 L CA -0.380 54.474 54.840 0.024 0.000 0.831 160 L CB 1.829 43.888 42.059 -0.001 0.000 1.273 160 L HN 0.774 nan 8.230 nan 0.000 0.405 161 N N 0.963 119.656 118.700 -0.012 0.000 2.314 161 N HA 0.700 5.440 4.740 0.000 0.000 0.304 161 N C -1.020 174.341 175.510 -0.248 0.000 1.073 161 N CA -0.317 52.613 53.050 -0.201 0.000 0.822 161 N CB 2.255 40.573 38.487 -0.281 0.000 1.280 161 N HN 0.428 nan 8.380 nan 0.000 0.489 162 S N 0.921 116.382 115.700 -0.398 0.000 2.571 162 S HA 0.585 5.055 4.470 0.000 0.000 0.284 162 S C -1.493 172.992 174.600 -0.191 0.000 1.128 162 S CA -0.671 57.453 58.200 -0.127 0.000 0.970 162 S CB 0.642 63.855 63.200 0.021 0.000 1.039 162 S HN 0.374 nan 8.310 nan 0.000 0.485 163 W N 2.287 123.658 121.300 0.118 0.000 2.706 163 W HA 0.384 5.045 4.660 0.000 0.000 0.346 163 W C 0.802 177.387 176.519 0.110 0.000 1.071 163 W CA -0.959 56.465 57.345 0.132 0.000 1.206 163 W CB 1.544 31.081 29.460 0.128 0.000 1.413 163 W HN 0.709 nan 8.180 nan 0.000 0.542 164 T N -1.413 113.350 114.554 0.349 0.000 2.833 164 T HA 0.281 4.631 4.350 0.000 0.000 0.292 164 T C -0.232 174.623 174.700 0.258 0.000 1.031 164 T CA -0.363 61.872 62.100 0.226 0.000 0.937 164 T CB 1.200 70.136 68.868 0.114 0.000 1.256 164 T HN 0.166 nan 8.240 nan 0.000 0.551 165 D N -0.076 120.416 120.400 0.153 0.000 2.385 165 D HA 0.270 4.910 4.640 0.000 0.000 0.254 165 D C -0.170 176.123 176.300 -0.011 0.000 1.053 165 D CA -0.575 53.515 54.000 0.151 0.000 0.992 165 D CB 0.750 41.607 40.800 0.095 0.000 1.145 165 D HN 0.632 nan 8.370 nan 0.000 0.523 166 Q N 1.046 120.756 119.800 -0.150 0.000 2.244 166 Q HA -0.044 4.296 4.340 0.000 0.000 0.278 166 Q C -0.171 175.674 176.000 -0.258 0.000 1.093 166 Q CA 0.232 55.691 55.803 -0.573 0.000 0.916 166 Q CB 0.393 28.790 28.738 -0.567 0.000 1.159 166 Q HN 0.312 nan 8.270 nan 0.000 0.384 167 D N 1.929 122.178 120.400 -0.251 0.000 2.648 167 D HA -0.097 4.543 4.640 0.000 0.000 0.229 167 D C -0.113 176.106 176.300 -0.135 0.000 1.119 167 D CA 0.406 54.314 54.000 -0.153 0.000 0.850 167 D CB 0.838 41.550 40.800 -0.147 0.000 1.169 167 D HN 0.526 nan 8.370 nan 0.000 0.489 168 S N 3.240 118.893 115.700 -0.078 0.000 2.660 168 S HA -0.016 4.454 4.470 0.000 0.000 0.223 168 S C 1.185 175.763 174.600 -0.037 0.000 0.963 168 S CA 0.308 58.481 58.200 -0.045 0.000 0.932 168 S CB 0.435 63.624 63.200 -0.018 0.000 0.775 168 S HN 0.468 nan 8.310 nan 0.000 0.531 169 K N -0.151 120.217 120.400 -0.053 0.000 2.631 169 K HA 0.154 4.475 4.320 0.000 0.000 0.200 169 K C 0.571 177.138 176.600 -0.056 0.000 1.481 169 K CA 0.056 56.319 56.287 -0.040 0.000 1.087 169 K CB 0.147 32.631 32.500 -0.028 0.000 1.502 169 K HN 0.129 nan 8.250 nan 0.000 0.560 170 D N 1.590 121.945 120.400 -0.075 0.000 2.234 170 D HA -0.020 4.620 4.640 0.000 0.000 0.205 170 D C 0.147 176.373 176.300 -0.122 0.000 0.962 170 D CA 0.655 54.604 54.000 -0.085 0.000 0.855 170 D CB 0.240 40.983 40.800 -0.095 0.000 0.951 170 D HN -0.096 nan 8.370 nan 0.000 0.500 171 S N 0.422 116.034 115.700 -0.146 0.000 3.420 171 S HA -0.188 4.282 4.470 0.000 0.000 0.367 171 S C 0.744 175.179 174.600 -0.275 0.000 1.063 171 S CA 0.871 58.942 58.200 -0.215 0.000 1.073 171 S CB -1.352 61.725 63.200 -0.205 0.000 0.905 171 S HN 0.564 nan 8.310 nan 0.000 0.485 172 T N -1.443 112.969 114.554 -0.237 0.000 2.753 172 T HA 0.649 4.999 4.350 0.000 0.000 0.309 172 T C 0.025 174.427 174.700 -0.496 0.000 1.043 172 T CA -0.290 61.678 62.100 -0.219 0.000 0.964 172 T CB 0.547 69.343 68.868 -0.121 0.000 1.206 172 T HN 0.239 nan 8.240 nan 0.000 0.528 173 Y N -1.610 118.506 120.300 -0.306 0.000 2.665 173 Y HA 0.685 5.235 4.550 0.000 0.000 0.336 173 Y C 0.188 175.699 175.900 -0.649 0.000 1.085 173 Y CA -0.969 56.867 58.100 -0.440 0.000 1.096 173 Y CB 2.562 40.767 38.460 -0.425 0.000 1.301 173 Y HN 0.839 nan 8.280 nan 0.000 0.493 174 S N 1.159 116.774 115.700 -0.141 0.000 2.552 174 S HA 0.726 5.196 4.470 0.000 0.000 0.272 174 S C -1.645 173.092 174.600 0.230 0.000 1.150 174 S CA -0.881 57.363 58.200 0.073 0.000 0.849 174 S CB 1.820 65.047 63.200 0.046 0.000 1.113 174 S HN 0.623 nan 8.310 nan 0.000 0.458 175 M N 0.893 120.649 119.600 0.261 0.000 2.365 175 M HA 0.746 5.226 4.480 0.000 0.000 0.287 175 M C -1.287 175.045 176.300 0.053 0.000 1.154 175 M CA -0.305 55.002 55.300 0.013 0.000 0.941 175 M CB 2.061 34.514 32.600 -0.246 0.000 1.704 175 M HN 0.417 nan 8.290 nan 0.000 0.479 176 S N 2.208 117.904 115.700 -0.006 0.000 2.454 176 S HA 0.819 5.290 4.470 0.000 0.000 0.306 176 S C -1.161 173.403 174.600 -0.060 0.000 1.100 176 S CA -0.374 57.894 58.200 0.113 0.000 1.087 176 S CB 1.515 64.896 63.200 0.302 0.000 1.019 176 S HN 0.891 nan 8.310 nan 0.000 0.480 177 S N 2.914 118.611 115.700 -0.004 0.000 2.521 177 S HA 0.761 5.231 4.470 0.000 0.000 0.295 177 S C -1.140 173.594 174.600 0.222 0.000 1.098 177 S CA -0.477 57.795 58.200 0.120 0.000 0.999 177 S CB 1.301 64.628 63.200 0.212 0.000 1.034 177 S HN 0.836 nan 8.310 nan 0.000 0.483 178 T N 4.409 119.021 114.554 0.096 0.000 2.848 178 T HA 0.533 4.884 4.350 0.000 0.000 0.285 178 T C -1.305 173.196 174.700 -0.331 0.000 0.995 178 T CA -0.588 61.446 62.100 -0.111 0.000 0.970 178 T CB 1.371 70.178 68.868 -0.102 0.000 0.976 178 T HN 0.442 nan 8.240 nan 0.000 0.441 179 L N 2.834 123.661 121.223 -0.660 0.000 2.307 179 L HA 0.727 5.067 4.340 0.000 0.000 0.284 179 L C -0.557 176.061 176.870 -0.419 0.000 1.023 179 L CA -0.107 54.300 54.840 -0.721 0.000 0.810 179 L CB 1.468 42.795 42.059 -1.220 0.000 1.231 179 L HN 0.752 nan 8.230 nan 0.000 0.423 180 T N 6.574 120.963 114.554 -0.275 0.000 2.930 180 T HA 0.658 5.008 4.350 0.000 0.000 0.313 180 T C -0.693 173.934 174.700 -0.123 0.000 1.019 180 T CA -0.319 61.671 62.100 -0.184 0.000 1.004 180 T CB 0.576 69.361 68.868 -0.138 0.000 0.987 180 T HN 0.427 nan 8.240 nan 0.000 0.456 181 L N 0.736 121.897 121.223 -0.103 0.000 2.279 181 L HA 0.853 5.193 4.340 0.000 0.000 0.262 181 L C 0.898 177.761 176.870 -0.012 0.000 1.019 181 L CA -1.277 53.542 54.840 -0.035 0.000 0.823 181 L CB -0.388 41.676 42.059 0.009 0.000 1.358 181 L HN 0.525 nan 8.230 nan 0.000 0.432 182 T N -2.973 111.594 114.554 0.023 0.000 2.663 182 T HA 0.112 4.462 4.350 0.000 0.000 0.325 182 T C 0.909 175.651 174.700 0.069 0.000 1.059 182 T CA 0.234 62.354 62.100 0.033 0.000 1.039 182 T CB 0.511 69.403 68.868 0.041 0.000 0.996 182 T HN 0.799 nan 8.240 nan 0.000 0.539 183 K N 0.442 120.881 120.400 0.064 0.000 2.031 183 K HA -0.123 4.197 4.320 0.000 0.000 0.205 183 K C 1.748 178.440 176.600 0.152 0.000 1.049 183 K CA 1.758 58.110 56.287 0.109 0.000 0.939 183 K CB -0.510 32.030 32.500 0.068 0.000 0.717 183 K HN 0.770 nan 8.250 nan 0.000 0.438 184 D N 0.766 121.224 120.400 0.097 0.000 2.205 184 D HA -0.263 4.378 4.640 0.000 0.000 0.190 184 D C 1.697 178.061 176.300 0.107 0.000 1.002 184 D CA 1.751 55.799 54.000 0.080 0.000 0.848 184 D CB -0.367 40.465 40.800 0.054 0.000 0.975 184 D HN 0.339 nan 8.370 nan 0.000 0.449 185 E N -1.156 119.122 120.200 0.130 0.000 2.209 185 E HA -0.233 4.118 4.350 0.000 0.000 0.196 185 E C 1.783 178.550 176.600 0.279 0.000 0.993 185 E CA 0.569 57.084 56.400 0.191 0.000 0.819 185 E CB -0.100 29.698 29.700 0.163 0.000 0.745 185 E HN 0.462 nan 8.360 nan 0.000 0.477 186 Y N 1.037 121.417 120.300 0.135 0.000 2.337 186 Y HA -0.091 4.459 4.550 0.000 0.000 0.293 186 Y C 1.863 177.895 175.900 0.220 0.000 1.123 186 Y CA 1.159 59.358 58.100 0.165 0.000 1.201 186 Y CB 0.230 38.708 38.460 0.030 0.000 1.011 186 Y HN -0.033 nan 8.280 nan 0.000 0.545 187 E N 0.618 120.819 120.200 0.001 0.000 2.033 187 E HA -0.125 4.225 4.350 0.000 0.000 0.189 187 E C 1.392 177.942 176.600 -0.082 0.000 0.979 187 E CA 0.704 57.051 56.400 -0.088 0.000 0.802 187 E CB -0.523 29.192 29.700 0.025 0.000 0.763 187 E HN 0.303 nan 8.360 nan 0.000 0.449 188 R N 1.527 122.002 120.500 -0.043 0.000 4.219 188 R HA -0.062 4.278 4.340 0.000 0.000 0.203 188 R C -0.637 175.481 176.300 -0.303 0.000 2.173 188 R CA 0.515 56.536 56.100 -0.132 0.000 1.776 188 R CB -0.701 29.536 30.300 -0.104 0.000 1.150 188 R HN 0.172 nan 8.270 nan 0.000 0.637 189 H N -0.930 118.092 119.070 -0.080 0.000 3.174 189 H HA -0.045 4.511 4.556 0.000 0.000 0.307 189 H C -0.082 175.122 175.328 -0.206 0.000 1.116 189 H CA -0.692 55.275 56.048 -0.134 0.000 1.489 189 H CB 0.811 30.485 29.762 -0.147 0.000 2.104 189 H HN 0.189 nan 8.280 nan 0.000 0.414 190 N N 1.977 120.626 118.700 -0.085 0.000 2.062 190 N HA -0.101 4.639 4.740 0.000 0.000 0.191 190 N C 0.385 175.764 175.510 -0.218 0.000 1.042 190 N CA 0.780 53.769 53.050 -0.101 0.000 0.845 190 N CB 0.471 38.926 38.487 -0.054 0.000 1.024 190 N HN 0.317 nan 8.380 nan 0.000 0.424 191 S N -0.792 114.683 115.700 -0.376 0.000 2.489 191 S HA 0.431 4.901 4.470 0.000 0.000 0.291 191 S C -1.594 172.555 174.600 -0.752 0.000 1.151 191 S CA -0.587 57.369 58.200 -0.406 0.000 1.082 191 S CB 0.371 63.436 63.200 -0.225 0.000 1.019 191 S HN 0.222 nan 8.310 nan 0.000 0.492 192 Y N 1.854 121.903 120.300 -0.418 0.000 2.361 192 Y HA 0.465 5.015 4.550 0.000 0.000 0.337 192 Y C 0.328 176.040 175.900 -0.313 0.000 0.965 192 Y CA -0.637 57.210 58.100 -0.421 0.000 1.091 192 Y CB 2.381 40.424 38.460 -0.694 0.000 1.182 192 Y HN 0.496 nan 8.280 nan 0.000 0.450 193 T N 2.410 117.000 114.554 0.060 0.000 2.921 193 T HA 0.361 4.712 4.350 0.000 0.000 0.297 193 T C -1.107 173.543 174.700 -0.085 0.000 1.013 193 T CA -0.519 61.571 62.100 -0.018 0.000 0.990 193 T CB 1.003 69.833 68.868 -0.063 0.000 1.023 193 T HN 0.604 nan 8.240 nan 0.000 0.447 194 c N 3.147 121.589 118.600 -0.263 0.000 2.319 194 c HA 0.516 5.086 4.570 0.000 0.000 0.335 194 c C 0.171 174.044 174.090 -0.362 0.000 1.274 194 c CA -0.609 55.384 56.329 -0.560 0.000 1.806 194 c CB -0.021 42.172 42.510 -0.529 0.000 2.329 194 c HN 0.779 nan 8.230 nan 0.000 0.524 195 E N 2.305 122.278 120.200 -0.377 0.000 2.185 195 E HA 0.549 4.899 4.350 0.000 0.000 0.261 195 E C -0.862 175.603 176.600 -0.226 0.000 0.879 195 E CA -0.139 56.120 56.400 -0.234 0.000 0.756 195 E CB 1.900 31.497 29.700 -0.172 0.000 1.152 195 E HN 0.739 nan 8.360 nan 0.000 0.416 196 A N 2.475 125.187 122.820 -0.180 0.000 2.319 196 A HA 0.438 4.758 4.320 0.000 0.000 0.310 196 A C -0.188 177.332 177.584 -0.107 0.000 1.152 196 A CA -0.685 51.251 52.037 -0.168 0.000 0.783 196 A CB 1.383 20.265 19.000 -0.196 0.000 1.184 196 A HN 0.400 nan 8.150 nan 0.000 0.474 197 T N 1.435 115.940 114.554 -0.080 0.000 2.874 197 T HA 0.526 4.876 4.350 0.000 0.000 0.321 197 T C -0.787 173.920 174.700 0.012 0.000 1.075 197 T CA -0.289 61.789 62.100 -0.036 0.000 0.966 197 T CB -0.247 68.596 68.868 -0.041 0.000 1.001 197 T HN 0.751 nan 8.240 nan 0.000 0.476 198 H N 2.627 121.636 119.070 -0.101 0.000 2.622 198 H HA 0.440 4.996 4.556 0.000 0.000 0.363 198 H C 1.228 176.530 175.328 -0.044 0.000 1.151 198 H CA -0.954 55.035 56.048 -0.099 0.000 1.184 198 H CB 2.111 31.786 29.762 -0.144 0.000 1.643 198 H HN 0.563 nan 8.280 nan 0.000 0.531 199 K N 1.236 121.310 120.400 -0.544 0.000 2.127 199 K HA -0.248 4.072 4.320 0.000 0.000 0.212 199 K C 1.062 177.561 176.600 -0.169 0.000 1.050 199 K CA 2.603 58.693 56.287 -0.329 0.000 0.929 199 K CB -0.287 32.001 32.500 -0.353 0.000 0.715 199 K HN 0.826 nan 8.250 nan 0.000 0.457 200 T N -0.402 114.077 114.554 -0.125 0.000 2.708 200 T HA -0.119 4.231 4.350 0.000 0.000 0.266 200 T C 1.446 176.163 174.700 0.028 0.000 1.037 200 T CA 1.058 63.171 62.100 0.021 0.000 1.146 200 T CB -0.479 68.473 68.868 0.141 0.000 0.865 200 T HN 0.396 nan 8.240 nan 0.000 0.435 201 S N 1.734 117.455 115.700 0.034 0.000 2.601 201 S HA 0.335 4.805 4.470 0.000 0.000 0.271 201 S C 1.341 175.939 174.600 -0.004 0.000 1.305 201 S CA -0.093 58.116 58.200 0.015 0.000 1.022 201 S CB 1.394 64.603 63.200 0.014 0.000 0.940 201 S HN 0.496 nan 8.310 nan 0.000 0.525 202 T N -0.976 113.574 114.554 -0.007 0.000 3.065 202 T HA 0.216 4.566 4.350 0.000 0.000 0.252 202 T C 0.581 175.271 174.700 -0.016 0.000 1.099 202 T CA 0.388 62.480 62.100 -0.014 0.000 1.063 202 T CB -0.621 68.240 68.868 -0.011 0.000 0.948 202 T HN 0.999 nan 8.240 nan 0.000 0.506 203 S N 0.996 116.687 115.700 -0.014 0.000 2.538 203 S HA 0.644 5.114 4.470 0.000 0.000 0.288 203 S C -3.288 171.297 174.600 -0.024 0.000 1.108 203 S CA -1.580 56.608 58.200 -0.019 0.000 0.971 203 S CB 1.509 64.699 63.200 -0.018 0.000 1.041 203 S HN 0.009 nan 8.310 nan 0.000 0.483 204 P HA -0.023 nan 4.420 nan 0.000 0.252 204 P C -0.497 176.773 177.300 -0.050 0.000 1.136 204 P CA 0.497 63.568 63.100 -0.047 0.000 0.778 204 P CB -0.412 31.253 31.700 -0.058 0.000 0.722 205 I N 3.872 124.412 120.570 -0.050 0.000 2.683 205 I HA 0.006 4.176 4.170 0.000 0.000 0.286 205 I C 0.696 176.764 176.117 -0.081 0.000 1.175 205 I CA 0.409 61.677 61.300 -0.053 0.000 1.429 205 I CB 0.247 38.219 38.000 -0.046 0.000 1.371 205 I HN 0.122 nan 8.210 nan 0.000 0.569 206 V N 3.225 123.096 119.914 -0.070 0.000 2.524 206 V HA 0.648 4.768 4.120 0.000 0.000 0.297 206 V C -0.472 175.580 176.094 -0.070 0.000 1.035 206 V CA -0.932 61.317 62.300 -0.084 0.000 0.867 206 V CB 1.321 33.101 31.823 -0.072 0.000 1.004 206 V HN 0.558 nan 8.190 nan 0.000 0.426 207 K N 1.898 122.245 120.400 -0.088 0.000 2.267 207 K HA 0.927 5.247 4.320 0.000 0.000 0.246 207 K C -0.478 176.097 176.600 -0.043 0.000 0.954 207 K CA -0.294 55.960 56.287 -0.055 0.000 0.824 207 K CB 2.128 34.592 32.500 -0.060 0.000 1.167 207 K HN 0.965 nan 8.250 nan 0.000 0.431 208 S N 0.873 116.581 115.700 0.013 0.000 2.578 208 S HA 0.733 5.204 4.470 0.000 0.000 0.272 208 S C -2.061 172.612 174.600 0.122 0.000 1.145 208 S CA -0.812 57.394 58.200 0.010 0.000 0.835 208 S CB 0.329 63.506 63.200 -0.038 0.000 1.104 208 S HN 0.475 nan 8.310 nan 0.000 0.458 209 F N 0.775 120.793 119.950 0.114 0.000 2.711 209 F HA 0.771 5.298 4.527 0.000 0.000 0.313 209 F C -1.262 174.637 175.800 0.165 0.000 1.141 209 F CA -1.059 57.009 58.000 0.114 0.000 0.941 209 F CB 0.595 39.661 39.000 0.110 0.000 1.349 209 F HN 0.519 nan 8.300 nan 0.000 0.464 210 N N 0.259 119.221 118.700 0.437 0.000 2.384 210 N HA 0.457 5.198 4.740 0.000 0.000 0.301 210 N C -0.064 175.755 175.510 0.515 0.000 1.133 210 N CA -1.077 52.160 53.050 0.312 0.000 0.853 210 N CB 2.163 40.737 38.487 0.145 0.000 1.241 210 N HN 0.706 nan 8.380 nan 0.000 0.502 211 R N 0.826 121.549 120.500 0.371 0.000 2.310 211 R HA 0.104 4.444 4.340 0.000 0.000 0.202 211 R C -0.652 175.763 176.300 0.193 0.000 0.933 211 R CA 0.355 56.674 56.100 0.366 0.000 1.054 211 R CB -0.165 30.244 30.300 0.181 0.000 0.985 211 R HN 0.657 nan 8.270 nan 0.000 0.489 212 N N 0.637 119.426 118.700 0.148 0.000 2.706 212 N HA 0.166 4.907 4.740 0.000 0.000 0.240 212 N C -1.261 174.306 175.510 0.095 0.000 1.039 212 N CA -0.357 52.750 53.050 0.094 0.000 0.888 212 N CB 2.041 40.562 38.487 0.057 0.000 1.128 212 N HN -0.008 nan 8.380 nan 0.000 0.512 213 E N 0.300 120.554 120.200 0.091 0.000 2.447 213 E HA 0.561 4.911 4.350 0.000 0.000 0.279 213 E C -1.725 174.897 176.600 0.038 0.000 1.053 213 E CA -0.451 55.994 56.400 0.076 0.000 0.840 213 E CB 2.055 31.824 29.700 0.115 0.000 1.409 213 E HN 0.501 nan 8.360 nan 0.000 0.461 214 C N 0.000 119.314 119.300 0.023 0.000 2.653 214 C HA 0.000 4.460 4.460 0.000 0.000 0.325 214 C CA 0.000 59.021 59.018 0.005 0.000 1.963 214 C CB 0.000 27.747 27.740 0.012 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568