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 1qv1_1_A DATA FIRST_RESID 5 DATA SEQUENCE YAVKLKTDFD NPRWIKRHKH MFDFLDINGN GKITLDEIVS KASDDICAKL DATA SEQUENCE EATPEQTKRH QVCVEAFFRG CGMEYGKEIA FPQFLDGWKQ LATSELKKWA DATA SEQUENCE RNEPTLIREW GDAVFDIFDX XXXGTITLDE WKAYGKISGI SPSQEDCEAT DATA SEQUENCE FRHCDLDNAG DLDVDEMTRQ HLGFWYTLDP EADGLYGNGV P 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 5 Y HA 0.000 nan 4.550 nan 0.000 0.201 5 Y C 0.000 175.910 175.900 0.017 0.000 1.272 5 Y CA 0.000 58.096 58.100 -0.006 0.000 1.940 5 Y CB 0.000 38.448 38.460 -0.020 0.000 1.050 6 A N 4.574 127.524 122.820 0.216 0.000 2.309 6 A HA 0.620 4.935 4.320 -0.008 0.000 0.290 6 A C -0.331 177.427 177.584 0.289 0.000 1.206 6 A CA -0.503 51.629 52.037 0.159 0.000 0.850 6 A CB 0.175 19.247 19.000 0.120 0.000 1.118 6 A HN 0.931 nan 8.150 nan 0.000 0.523 7 V N 3.420 123.471 119.914 0.228 0.000 2.644 7 V HA -0.081 4.034 4.120 -0.008 0.000 0.305 7 V C 1.083 177.282 176.094 0.174 0.000 1.053 7 V CA 0.573 63.031 62.300 0.262 0.000 1.186 7 V CB 0.089 31.991 31.823 0.131 0.000 0.895 7 V HN 0.907 nan 8.190 nan 0.000 0.490 8 K N 4.562 125.044 120.400 0.137 0.000 2.383 8 K HA 0.210 4.525 4.320 -0.008 0.000 0.286 8 K C 0.579 177.197 176.600 0.030 0.000 1.051 8 K CA -0.259 56.066 56.287 0.064 0.000 0.974 8 K CB 0.376 32.894 32.500 0.029 0.000 0.968 8 K HN 0.644 nan 8.250 nan 0.000 0.475 9 L N 3.350 124.588 121.223 0.025 0.000 2.463 9 L HA 0.132 4.467 4.340 -0.008 0.000 0.219 9 L C 0.939 177.784 176.870 -0.042 0.000 1.088 9 L CA 0.005 54.850 54.840 0.008 0.000 0.849 9 L CB -0.084 42.013 42.059 0.062 0.000 1.012 9 L HN 0.594 nan 8.230 nan 0.000 0.468 10 K N 1.824 122.186 120.400 -0.064 0.000 2.350 10 K HA 0.095 4.410 4.320 -0.008 0.000 0.279 10 K C 0.256 176.720 176.600 -0.226 0.000 1.027 10 K CA -0.182 56.027 56.287 -0.130 0.000 0.969 10 K CB 0.802 33.238 32.500 -0.106 0.000 0.954 10 K HN 0.044 nan 8.250 nan 0.000 0.474 11 T N 0.182 114.502 114.554 -0.390 0.000 2.788 11 T HA 0.123 4.469 4.350 -0.008 0.000 0.287 11 T C 0.051 174.347 174.700 -0.672 0.000 1.007 11 T CA -0.629 61.036 62.100 -0.725 0.000 1.005 11 T CB 1.014 69.014 68.868 -1.446 0.000 1.012 11 T HN 0.575 nan 8.240 nan 0.000 0.530 12 D N -0.294 119.643 120.400 -0.772 0.000 3.060 12 D HA 0.266 4.901 4.640 -0.008 0.000 0.326 12 D C 0.082 176.164 176.300 -0.364 0.000 1.253 12 D CA -0.654 53.087 54.000 -0.432 0.000 0.737 12 D CB -0.603 40.061 40.800 -0.227 0.000 1.260 12 D HN 0.593 nan 8.370 nan 0.000 0.542 13 F N -0.271 119.430 119.950 -0.416 0.000 2.502 13 F HA 0.021 4.544 4.527 -0.007 0.000 0.298 13 F C 1.537 177.362 175.800 0.042 0.000 1.111 13 F CA 0.289 58.008 58.000 -0.468 0.000 1.445 13 F CB 0.516 39.281 39.000 -0.391 0.000 1.081 13 F HN 0.027 nan 8.300 nan 0.000 0.558 14 D N -0.171 120.345 120.400 0.193 0.000 2.349 14 D HA -0.028 4.607 4.640 -0.008 0.000 0.214 14 D C 0.120 176.532 176.300 0.187 0.000 1.063 14 D CA 0.122 54.239 54.000 0.194 0.000 0.847 14 D CB -0.427 40.442 40.800 0.114 0.000 0.933 14 D HN 0.242 nan 8.370 nan 0.000 0.513 15 N N 1.639 120.454 118.700 0.191 0.000 2.468 15 N HA 0.005 4.740 4.740 -0.008 0.000 0.265 15 N C -1.716 173.931 175.510 0.228 0.000 1.199 15 N CA -1.271 51.882 53.050 0.172 0.000 0.928 15 N CB 1.738 40.312 38.487 0.144 0.000 1.059 15 N HN -0.252 nan 8.380 nan 0.000 0.467 16 P HA -0.166 nan 4.420 nan 0.000 0.218 16 P C 0.571 177.954 177.300 0.139 0.000 1.146 16 P CA 1.274 64.462 63.100 0.145 0.000 0.813 16 P CB 0.214 31.971 31.700 0.094 0.000 0.778 17 R N -2.522 118.057 120.500 0.130 0.000 2.115 17 R HA -0.119 4.216 4.340 -0.008 0.000 0.230 17 R C 2.159 178.533 176.300 0.124 0.000 1.111 17 R CA 1.217 57.372 56.100 0.091 0.000 0.976 17 R CB -0.742 29.593 30.300 0.059 0.000 0.870 17 R HN 0.299 nan 8.270 nan 0.000 0.445 18 W N 1.415 122.742 121.300 0.043 0.000 2.409 18 W HA -0.012 4.644 4.660 -0.007 0.000 0.299 18 W C 1.614 178.245 176.519 0.186 0.000 1.203 18 W CA 0.988 58.389 57.345 0.094 0.000 1.298 18 W CB -0.160 29.403 29.460 0.171 0.000 1.127 18 W HN -0.116 nan 8.180 nan 0.000 0.528 19 I N 0.847 121.587 120.570 0.284 0.000 2.163 19 I HA -0.360 3.805 4.170 -0.008 0.000 0.243 19 I C 2.554 178.732 176.117 0.102 0.000 1.085 19 I CA 1.943 63.364 61.300 0.202 0.000 1.347 19 I CB -0.741 37.431 38.000 0.286 0.000 1.044 19 I HN -0.060 nan 8.210 nan 0.000 0.408 20 K N 1.195 121.623 120.400 0.046 0.000 2.097 20 K HA -0.237 4.078 4.320 -0.008 0.000 0.206 20 K C 2.369 178.936 176.600 -0.054 0.000 1.049 20 K CA 1.397 57.677 56.287 -0.011 0.000 0.933 20 K CB -0.081 32.418 32.500 -0.001 0.000 0.717 20 K HN 0.127 nan 8.250 nan 0.000 0.442 21 R N -0.248 120.159 120.500 -0.154 0.000 2.083 21 R HA -0.171 4.164 4.340 -0.008 0.000 0.237 21 R C 2.190 178.334 176.300 -0.260 0.000 1.137 21 R CA 1.855 57.788 56.100 -0.279 0.000 0.951 21 R CB -0.235 29.756 30.300 -0.516 0.000 0.851 21 R HN 0.403 nan 8.270 nan 0.000 0.434 22 H N -0.364 118.585 119.070 -0.202 0.000 2.462 22 H HA -0.052 4.499 4.556 -0.009 0.000 0.292 22 H C 1.885 177.359 175.328 0.242 0.000 1.049 22 H CA 1.293 57.295 56.048 -0.077 0.000 1.334 22 H CB 0.153 29.647 29.762 -0.447 0.000 1.404 22 H HN 0.085 nan 8.280 nan 0.000 0.544 23 K N 0.661 121.119 120.400 0.098 0.000 2.057 23 K HA -0.148 4.167 4.320 -0.008 0.000 0.206 23 K C 2.221 178.791 176.600 -0.049 0.000 1.050 23 K CA 1.180 57.227 56.287 -0.399 0.000 0.935 23 K CB -0.541 31.581 32.500 -0.630 0.000 0.715 23 K HN 0.330 nan 8.250 nan 0.000 0.439 24 H N -0.064 118.974 119.070 -0.054 0.000 2.319 24 H HA -0.136 4.416 4.556 -0.007 0.000 0.297 24 H C 1.598 176.984 175.328 0.097 0.000 1.097 24 H CA 2.192 58.242 56.048 0.003 0.000 1.285 24 H CB 0.116 29.864 29.762 -0.024 0.000 1.368 24 H HN 0.147 nan 8.280 nan 0.000 0.495 25 M N -0.299 119.478 119.600 0.294 0.000 2.132 25 M HA -0.114 4.361 4.480 -0.008 0.000 0.263 25 M C 2.512 179.014 176.300 0.337 0.000 1.065 25 M CA 0.842 56.343 55.300 0.335 0.000 1.122 25 M CB -1.460 31.328 32.600 0.314 0.000 1.365 25 M HN 0.225 nan 8.290 nan 0.000 0.411 26 F N 2.005 122.059 119.950 0.173 0.000 2.095 26 F HA -0.265 4.257 4.527 -0.008 0.000 0.298 26 F C 1.873 177.625 175.800 -0.079 0.000 1.104 26 F CA 1.861 59.840 58.000 -0.035 0.000 1.232 26 F CB -0.204 38.826 39.000 0.050 0.000 0.987 26 F HN 0.174 nan 8.300 nan 0.000 0.475 27 D N -0.191 120.279 120.400 0.117 0.000 2.178 27 D HA -0.201 4.434 4.640 -0.008 0.000 0.202 27 D C 1.993 178.239 176.300 -0.090 0.000 0.974 27 D CA 1.217 55.214 54.000 -0.005 0.000 0.841 27 D CB -0.690 40.103 40.800 -0.012 0.000 0.953 27 D HN 0.410 nan 8.370 nan 0.000 0.478 28 F N 1.216 121.027 119.950 -0.232 0.000 2.171 28 F HA -0.107 4.417 4.527 -0.005 0.000 0.300 28 F C 1.874 177.557 175.800 -0.196 0.000 1.090 28 F CA 1.131 59.002 58.000 -0.216 0.000 1.293 28 F CB -0.247 38.626 39.000 -0.212 0.000 1.013 28 F HN -0.112 nan 8.300 nan 0.000 0.486 29 L N -0.180 120.801 121.223 -0.404 0.000 2.240 29 L HA -0.076 4.260 4.340 -0.008 0.000 0.211 29 L C 0.615 177.171 176.870 -0.524 0.000 1.106 29 L CA 0.855 55.356 54.840 -0.566 0.000 0.793 29 L CB -0.646 41.137 42.059 -0.459 0.000 0.927 29 L HN 0.018 nan 8.230 nan 0.000 0.446 30 D N 0.648 120.737 120.400 -0.517 0.000 2.688 30 D HA 0.041 4.676 4.640 -0.008 0.000 0.228 30 D C 1.429 177.573 176.300 -0.260 0.000 1.116 30 D CA 0.129 53.879 54.000 -0.416 0.000 1.023 30 D CB 0.061 40.615 40.800 -0.409 0.000 1.100 30 D HN 0.091 nan 8.370 nan 0.000 0.487 31 I N 1.434 121.847 120.570 -0.261 0.000 2.361 31 I HA -0.242 3.923 4.170 -0.008 0.000 0.251 31 I C 1.501 177.537 176.117 -0.136 0.000 1.133 31 I CA 0.775 61.956 61.300 -0.199 0.000 1.413 31 I CB -0.376 37.500 38.000 -0.207 0.000 1.073 31 I HN 0.348 nan 8.210 nan 0.000 0.424 32 N N 1.140 119.764 118.700 -0.126 0.000 2.398 32 N HA 0.009 4.744 4.740 -0.008 0.000 0.188 32 N C 1.294 176.764 175.510 -0.067 0.000 1.122 32 N CA 0.797 53.795 53.050 -0.086 0.000 0.866 32 N CB -0.312 38.130 38.487 -0.076 0.000 0.970 32 N HN 0.301 nan 8.380 nan 0.000 0.462 33 G N 1.492 110.249 108.800 -0.073 0.000 2.198 33 G HA2 -0.364 3.591 3.960 -0.008 0.000 0.260 33 G HA3 -0.364 3.591 3.960 -0.008 0.000 0.260 33 G C 0.318 175.209 174.900 -0.014 0.000 1.025 33 G CA 0.525 45.601 45.100 -0.039 0.000 0.769 33 G HN 0.722 nan 8.290 nan 0.000 0.507 34 N N -0.409 118.281 118.700 -0.016 0.000 2.214 34 N HA 0.407 5.142 4.740 -0.008 0.000 0.214 34 N C 1.569 177.108 175.510 0.048 0.000 1.132 34 N CA 0.425 53.479 53.050 0.008 0.000 0.856 34 N CB 0.071 38.554 38.487 -0.006 0.000 1.020 34 N HN 1.495 nan 8.380 nan 0.000 0.509 35 G N 0.314 109.171 108.800 0.095 0.000 2.162 35 G HA2 -0.317 3.638 3.960 -0.008 0.000 0.260 35 G HA3 -0.317 3.638 3.960 -0.008 0.000 0.260 35 G C -0.379 174.710 174.900 0.315 0.000 0.976 35 G CA 0.684 45.911 45.100 0.213 0.000 0.655 35 G HN 0.786 nan 8.290 nan 0.000 0.533 36 K N -0.433 120.075 120.400 0.180 0.000 2.502 36 K HA 0.810 5.125 4.320 -0.008 0.000 0.257 36 K C -0.230 176.344 176.600 -0.043 0.000 0.938 36 K CA -1.040 55.347 56.287 0.167 0.000 0.819 36 K CB 2.471 35.026 32.500 0.092 0.000 1.333 36 K HN 0.750 nan 8.250 nan 0.000 0.434 37 I N -1.879 118.643 120.570 -0.080 0.000 3.042 37 I HA 0.646 4.811 4.170 -0.008 0.000 0.310 37 I C -0.841 175.219 176.117 -0.094 0.000 1.117 37 I CA -0.782 60.394 61.300 -0.207 0.000 1.003 37 I CB 2.597 40.319 38.000 -0.464 0.000 1.228 37 I HN 0.846 nan 8.210 nan 0.000 0.443 38 T N 0.480 114.970 114.554 -0.108 0.000 2.916 38 T HA 0.401 4.746 4.350 -0.008 0.000 0.292 38 T C 0.427 175.067 174.700 -0.100 0.000 1.055 38 T CA -0.746 61.317 62.100 -0.060 0.000 1.009 38 T CB 2.016 70.871 68.868 -0.021 0.000 1.118 38 T HN 0.713 nan 8.240 nan 0.000 0.497 39 L N 1.178 122.333 121.223 -0.113 0.000 2.127 39 L HA 0.026 4.361 4.340 -0.008 0.000 0.211 39 L C 1.644 178.461 176.870 -0.088 0.000 1.089 39 L CA 2.060 56.769 54.840 -0.218 0.000 0.757 39 L CB -1.153 40.607 42.059 -0.498 0.000 0.899 39 L HN 0.822 nan 8.230 nan 0.000 0.434 40 D N -0.596 119.869 120.400 0.109 0.000 2.104 40 D HA -0.223 4.412 4.640 -0.008 0.000 0.194 40 D C 1.989 178.320 176.300 0.052 0.000 0.994 40 D CA 1.750 55.880 54.000 0.217 0.000 0.830 40 D CB -0.127 40.769 40.800 0.160 0.000 0.959 40 D HN 0.492 nan 8.370 nan 0.000 0.452 41 E N -0.259 119.921 120.200 -0.034 0.000 2.072 41 E HA -0.127 4.218 4.350 -0.008 0.000 0.191 41 E C 1.842 178.368 176.600 -0.124 0.000 0.985 41 E CA 0.439 56.785 56.400 -0.090 0.000 0.801 41 E CB 0.035 29.650 29.700 -0.142 0.000 0.750 41 E HN 0.184 nan 8.360 nan 0.000 0.452 42 I N 0.441 120.902 120.570 -0.182 0.000 2.226 42 I HA -0.209 3.956 4.170 -0.008 0.000 0.245 42 I C 2.231 178.271 176.117 -0.128 0.000 1.100 42 I CA 0.941 62.086 61.300 -0.260 0.000 1.374 42 I CB -0.709 36.977 38.000 -0.524 0.000 1.057 42 I HN -0.020 nan 8.210 nan 0.000 0.413 43 V N 0.743 120.628 119.914 -0.049 0.000 2.427 43 V HA -0.220 3.895 4.120 -0.008 0.000 0.248 43 V C 2.544 178.672 176.094 0.057 0.000 1.051 43 V CA 1.796 64.123 62.300 0.046 0.000 1.048 43 V CB -0.888 31.035 31.823 0.167 0.000 0.666 43 V HN 0.566 nan 8.190 nan 0.000 0.456 44 S N 0.386 116.105 115.700 0.031 0.000 2.368 44 S HA -0.297 4.168 4.470 -0.008 0.000 0.225 44 S C 1.981 176.589 174.600 0.015 0.000 1.030 44 S CA 1.750 59.961 58.200 0.018 0.000 0.999 44 S CB -0.440 62.755 63.200 -0.008 0.000 0.844 44 S HN 0.638 nan 8.310 nan 0.000 0.459 45 K N 1.982 122.377 120.400 -0.009 0.000 2.032 45 K HA -0.068 4.247 4.320 -0.008 0.000 0.209 45 K C 2.346 178.997 176.600 0.086 0.000 1.048 45 K CA 1.248 57.536 56.287 0.001 0.000 0.927 45 K CB -0.661 31.812 32.500 -0.046 0.000 0.712 45 K HN 0.395 nan 8.250 nan 0.000 0.441 46 A N 0.369 123.275 122.820 0.144 0.000 1.883 46 A HA -0.143 4.172 4.320 -0.008 0.000 0.217 46 A C 2.175 179.902 177.584 0.238 0.000 1.186 46 A CA 2.243 54.461 52.037 0.301 0.000 0.624 46 A CB -0.570 18.621 19.000 0.319 0.000 0.822 46 A HN 0.390 nan 8.150 nan 0.000 0.444 47 S N -0.722 115.074 115.700 0.160 0.000 2.412 47 S HA -0.023 4.442 4.470 -0.008 0.000 0.223 47 S C 1.479 176.117 174.600 0.063 0.000 1.048 47 S CA 0.751 59.024 58.200 0.122 0.000 0.954 47 S CB -0.196 63.068 63.200 0.108 0.000 0.840 47 S HN 0.579 nan 8.310 nan 0.000 0.503 48 D N 0.961 121.388 120.400 0.045 0.000 2.249 48 D HA 0.004 4.639 4.640 -0.008 0.000 0.205 48 D C 1.347 177.654 176.300 0.011 0.000 0.962 48 D CA 0.836 54.848 54.000 0.019 0.000 0.860 48 D CB -0.004 40.800 40.800 0.007 0.000 0.955 48 D HN 0.284 nan 8.370 nan 0.000 0.505 49 D N 0.271 120.681 120.400 0.016 0.000 2.845 49 D HA 0.070 4.705 4.640 -0.008 0.000 0.272 49 D C 2.216 178.521 176.300 0.008 0.000 1.275 49 D CA -0.021 53.981 54.000 0.003 0.000 1.029 49 D CB -0.042 40.754 40.800 -0.008 0.000 1.131 49 D HN -0.039 nan 8.370 nan 0.000 0.423 50 I N 0.629 121.217 120.570 0.031 0.000 2.127 50 I HA -0.306 3.859 4.170 -0.008 0.000 0.241 50 I C 2.653 178.763 176.117 -0.011 0.000 1.075 50 I CA 0.961 62.278 61.300 0.028 0.000 1.334 50 I CB -0.214 37.853 38.000 0.112 0.000 1.040 50 I HN 0.206 nan 8.210 nan 0.000 0.405 51 C N 0.626 119.913 119.300 -0.022 0.000 2.440 51 C HA -0.087 4.368 4.460 -0.008 0.000 0.278 51 C C 3.170 178.133 174.990 -0.044 0.000 1.295 51 C CA 0.766 59.742 59.018 -0.071 0.000 1.738 51 C CB -1.238 26.471 27.740 -0.051 0.000 1.987 51 C HN 0.604 nan 8.230 nan 0.000 0.492 52 A N 0.632 123.442 122.820 -0.017 0.000 1.902 52 A HA -0.199 4.116 4.320 -0.008 0.000 0.217 52 A C 2.152 179.724 177.584 -0.020 0.000 1.181 52 A CA 1.592 53.621 52.037 -0.014 0.000 0.623 52 A CB -0.435 18.561 19.000 -0.006 0.000 0.818 52 A HN 0.682 nan 8.150 nan 0.000 0.443 53 K N -0.439 119.950 120.400 -0.019 0.000 2.148 53 K HA 0.069 4.384 4.320 -0.008 0.000 0.204 53 K C 1.428 178.016 176.600 -0.021 0.000 1.050 53 K CA 0.954 57.231 56.287 -0.016 0.000 0.942 53 K CB -0.260 32.232 32.500 -0.013 0.000 0.724 53 K HN 0.452 nan 8.250 nan 0.000 0.446 54 L N 0.894 122.088 121.223 -0.048 0.000 2.610 54 L HA -0.003 4.332 4.340 -0.008 0.000 0.232 54 L C -0.126 176.690 176.870 -0.090 0.000 1.149 54 L CA 0.346 55.129 54.840 -0.095 0.000 0.872 54 L CB -0.396 41.531 42.059 -0.220 0.000 0.992 54 L HN 0.238 nan 8.230 nan 0.000 0.447 55 E N -0.434 119.733 120.200 -0.054 0.000 2.389 55 E HA -0.217 4.129 4.350 -0.008 0.000 0.243 55 E C 0.439 177.009 176.600 -0.049 0.000 1.154 55 E CA 0.139 56.517 56.400 -0.038 0.000 0.723 55 E CB -1.098 28.590 29.700 -0.020 0.000 1.261 55 E HN 0.532 nan 8.360 nan 0.000 0.390 56 A N 1.251 124.030 122.820 -0.068 0.000 2.483 56 A HA 0.334 4.649 4.320 -0.008 0.000 0.238 56 A C 1.047 178.619 177.584 -0.021 0.000 1.070 56 A CA 0.480 52.480 52.037 -0.061 0.000 0.770 56 A CB 0.318 19.272 19.000 -0.077 0.000 1.008 56 A HN 0.352 nan 8.150 nan 0.000 0.497 57 T N 0.090 114.641 114.554 -0.005 0.000 2.813 57 T HA 0.315 4.660 4.350 -0.008 0.000 0.297 57 T C -1.827 172.885 174.700 0.019 0.000 1.036 57 T CA -0.863 61.243 62.100 0.010 0.000 1.044 57 T CB 0.330 69.210 68.868 0.019 0.000 0.993 57 T HN 0.352 nan 8.240 nan 0.000 0.535 58 P HA -0.095 nan 4.420 nan 0.000 0.216 58 P C 1.611 178.935 177.300 0.041 0.000 1.153 58 P CA 0.931 64.048 63.100 0.029 0.000 0.858 58 P CB 0.085 31.799 31.700 0.024 0.000 0.789 59 E N -0.436 119.789 120.200 0.041 0.000 2.106 59 E HA -0.160 4.185 4.350 -0.008 0.000 0.192 59 E C 2.089 178.731 176.600 0.069 0.000 0.984 59 E CA 1.127 57.559 56.400 0.052 0.000 0.806 59 E CB -0.569 29.160 29.700 0.047 0.000 0.750 59 E HN 0.442 nan 8.360 nan 0.000 0.458 60 Q N -0.100 119.738 119.800 0.064 0.000 2.119 60 Q HA -0.066 4.269 4.340 -0.008 0.000 0.201 60 Q C 2.103 178.168 176.000 0.109 0.000 0.972 60 Q CA 1.565 57.418 55.803 0.083 0.000 0.847 60 Q CB -0.054 28.713 28.738 0.047 0.000 0.903 60 Q HN 0.193 nan 8.270 nan 0.000 0.433 61 T N 0.994 115.596 114.554 0.079 0.000 2.746 61 T HA -0.139 4.206 4.350 -0.008 0.000 0.267 61 T C 1.598 176.385 174.700 0.146 0.000 1.039 61 T CA 1.260 63.421 62.100 0.102 0.000 1.142 61 T CB -0.060 68.844 68.868 0.061 0.000 0.866 61 T HN 0.192 nan 8.240 nan 0.000 0.444 62 K N 0.523 120.988 120.400 0.108 0.000 2.026 62 K HA -0.046 4.269 4.320 -0.008 0.000 0.208 62 K C 2.535 179.205 176.600 0.117 0.000 1.048 62 K CA 1.031 57.377 56.287 0.099 0.000 0.929 62 K CB -0.105 32.437 32.500 0.071 0.000 0.713 62 K HN -0.016 nan 8.250 nan 0.000 0.439 63 R N 0.792 121.370 120.500 0.130 0.000 2.073 63 R HA -0.164 4.172 4.340 -0.008 0.000 0.234 63 R C 2.175 178.584 176.300 0.181 0.000 1.134 63 R CA 1.786 57.970 56.100 0.140 0.000 0.952 63 R CB -0.854 29.532 30.300 0.143 0.000 0.850 63 R HN 0.401 nan 8.270 nan 0.000 0.433 64 H N 0.029 119.176 119.070 0.129 0.000 2.352 64 H HA -0.151 4.400 4.556 -0.009 0.000 0.299 64 H C 1.782 177.171 175.328 0.102 0.000 1.097 64 H CA 2.158 58.306 56.048 0.168 0.000 1.311 64 H CB 0.121 30.003 29.762 0.200 0.000 1.377 64 H HN 0.478 nan 8.280 nan 0.000 0.504 65 Q N 0.358 120.247 119.800 0.149 0.000 2.079 65 Q HA -0.094 4.241 4.340 -0.008 0.000 0.200 65 Q C 2.484 178.488 176.000 0.006 0.000 0.974 65 Q CA 1.654 57.496 55.803 0.065 0.000 0.840 65 Q CB 0.097 28.904 28.738 0.114 0.000 0.898 65 Q HN 0.281 nan 8.270 nan 0.000 0.430 66 V N 0.190 120.126 119.914 0.037 0.000 2.332 66 V HA -0.358 3.757 4.120 -0.008 0.000 0.248 66 V C 2.387 178.472 176.094 -0.015 0.000 1.055 66 V CA 1.769 64.086 62.300 0.028 0.000 1.038 66 V CB -0.538 31.315 31.823 0.050 0.000 0.651 66 V HN 0.607 nan 8.190 nan 0.000 0.450 67 C N -1.057 118.217 119.300 -0.043 0.000 2.457 67 C HA -0.058 4.397 4.460 -0.008 0.000 0.278 67 C C 2.720 177.549 174.990 -0.268 0.000 1.309 67 C CA 0.565 59.536 59.018 -0.078 0.000 1.735 67 C CB -0.710 27.029 27.740 -0.002 0.000 1.992 67 C HN 0.438 nan 8.230 nan 0.000 0.493 68 V N 0.971 120.611 119.914 -0.457 0.000 2.358 68 V HA -0.233 3.882 4.120 -0.008 0.000 0.246 68 V C 2.499 178.523 176.094 -0.116 0.000 1.047 68 V CA 2.305 64.292 62.300 -0.523 0.000 1.035 68 V CB -0.760 30.762 31.823 -0.502 0.000 0.658 68 V HN 0.633 nan 8.190 nan 0.000 0.452 69 E N 0.442 120.596 120.200 -0.076 0.000 2.058 69 E HA -0.265 4.080 4.350 -0.008 0.000 0.194 69 E C 2.199 178.769 176.600 -0.049 0.000 0.997 69 E CA 1.662 58.038 56.400 -0.040 0.000 0.801 69 E CB -0.259 29.446 29.700 0.009 0.000 0.746 69 E HN 0.552 nan 8.360 nan 0.000 0.450 70 A N 0.398 123.189 122.820 -0.047 0.000 1.898 70 A HA -0.149 4.166 4.320 -0.008 0.000 0.216 70 A C 2.020 179.539 177.584 -0.108 0.000 1.181 70 A CA 1.243 53.246 52.037 -0.057 0.000 0.620 70 A CB -0.894 18.095 19.000 -0.018 0.000 0.819 70 A HN 0.511 nan 8.150 nan 0.000 0.442 71 F N -0.551 119.228 119.950 -0.285 0.000 2.075 71 F HA -0.158 4.363 4.527 -0.009 0.000 0.297 71 F C 1.914 177.351 175.800 -0.605 0.000 1.113 71 F CA 2.004 59.728 58.000 -0.460 0.000 1.218 71 F CB -0.300 38.314 39.000 -0.644 0.000 0.984 71 F HN 0.221 nan 8.300 nan 0.000 0.472 72 F N 0.041 119.907 119.950 -0.140 0.000 2.367 72 F HA 0.023 4.547 4.527 -0.006 0.000 0.298 72 F C 2.403 178.041 175.800 -0.270 0.000 1.094 72 F CA 0.774 58.649 58.000 -0.209 0.000 1.409 72 F CB -0.461 38.492 39.000 -0.078 0.000 1.064 72 F HN -0.228 nan 8.300 nan 0.000 0.528 73 R N 0.032 120.464 120.500 -0.113 0.000 2.120 73 R HA -0.115 4.220 4.340 -0.008 0.000 0.234 73 R C 2.482 178.642 176.300 -0.233 0.000 1.123 73 R CA 1.087 57.095 56.100 -0.155 0.000 0.975 73 R CB -0.950 29.273 30.300 -0.129 0.000 0.866 73 R HN 0.363 nan 8.270 nan 0.000 0.446 74 G N 0.563 109.153 108.800 -0.350 0.000 2.471 74 G HA2 -0.232 3.723 3.960 -0.008 0.000 0.219 74 G HA3 -0.232 3.723 3.960 -0.008 0.000 0.219 74 G C 1.271 175.857 174.900 -0.523 0.000 1.125 74 G CA 0.890 45.733 45.100 -0.430 0.000 0.775 74 G HN 0.555 nan 8.290 nan 0.000 0.548 75 C N -1.422 117.513 119.300 -0.610 0.000 2.589 75 C HA 0.675 5.130 4.460 -0.008 0.000 0.307 75 C C 1.873 176.670 174.990 -0.322 0.000 1.328 75 C CA -0.414 58.228 59.018 -0.627 0.000 1.742 75 C CB -0.847 26.169 27.740 -1.206 0.000 2.037 75 C HN 1.025 nan 8.230 nan 0.000 0.592 76 G N 0.920 109.587 108.800 -0.221 0.000 2.157 76 G HA2 -0.196 3.759 3.960 -0.008 0.000 0.248 76 G HA3 -0.196 3.759 3.960 -0.008 0.000 0.248 76 G C -0.010 174.861 174.900 -0.047 0.000 0.979 76 G CA 0.375 45.405 45.100 -0.117 0.000 0.650 76 G HN 0.509 nan 8.290 nan 0.000 0.529 77 M N -0.138 119.446 119.600 -0.026 0.000 2.228 77 M HA 0.726 5.201 4.480 -0.008 0.000 0.326 77 M C 0.364 176.612 176.300 -0.086 0.000 1.122 77 M CA 0.163 55.464 55.300 0.002 0.000 1.161 77 M CB 1.280 33.921 32.600 0.068 0.000 1.437 77 M HN 0.328 nan 8.290 nan 0.000 0.465 78 E N 0.329 120.462 120.200 -0.112 0.000 2.401 78 E HA 0.352 4.697 4.350 -0.008 0.000 0.280 78 E C -1.938 174.571 176.600 -0.153 0.000 1.039 78 E CA -0.478 55.822 56.400 -0.167 0.000 0.814 78 E CB 0.988 30.652 29.700 -0.060 0.000 1.275 78 E HN 0.411 nan 8.360 nan 0.000 0.448 79 Y N 1.716 122.014 120.300 -0.002 0.000 2.610 79 Y HA 0.291 4.836 4.550 -0.009 0.000 0.332 79 Y C 1.847 177.743 175.900 -0.007 0.000 1.201 79 Y CA 1.591 59.686 58.100 -0.009 0.000 1.465 79 Y CB 0.884 39.338 38.460 -0.010 0.000 1.283 79 Y HN 0.790 nan 8.280 nan 0.000 0.563 80 G N 2.213 111.107 108.800 0.155 0.000 2.184 80 G HA2 -0.346 3.609 3.960 -0.008 0.000 0.264 80 G HA3 -0.346 3.609 3.960 -0.008 0.000 0.264 80 G C 0.135 175.065 174.900 0.049 0.000 0.975 80 G CA 0.203 45.352 45.100 0.081 0.000 0.642 80 G HN 0.563 nan 8.290 nan 0.000 0.536 81 K N 1.263 121.687 120.400 0.039 0.000 2.253 81 K HA 0.438 4.753 4.320 -0.008 0.000 0.277 81 K C -0.230 176.387 176.600 0.029 0.000 1.053 81 K CA -0.473 55.830 56.287 0.027 0.000 0.892 81 K CB 0.414 32.925 32.500 0.017 0.000 1.102 81 K HN 0.344 nan 8.250 nan 0.000 0.469 82 E N 4.830 125.050 120.200 0.033 0.000 2.089 82 E HA 0.160 4.505 4.350 -0.008 0.000 0.284 82 E C -0.660 175.981 176.600 0.068 0.000 1.023 82 E CA -0.289 56.135 56.400 0.040 0.000 0.819 82 E CB 1.217 30.936 29.700 0.032 0.000 1.076 82 E HN 0.497 nan 8.360 nan 0.000 0.396 83 I N 2.518 123.150 120.570 0.103 0.000 2.404 83 I HA 0.445 4.610 4.170 -0.008 0.000 0.293 83 I C -0.395 175.872 176.117 0.249 0.000 0.992 83 I CA -0.473 60.923 61.300 0.160 0.000 1.149 83 I CB 0.994 39.119 38.000 0.208 0.000 1.315 83 I HN 0.540 nan 8.210 nan 0.000 0.446 84 A N 5.538 128.460 122.820 0.170 0.000 2.248 84 A HA 0.306 4.621 4.320 -0.008 0.000 0.316 84 A C 0.304 177.808 177.584 -0.134 0.000 1.101 84 A CA -0.393 51.712 52.037 0.112 0.000 0.875 84 A CB 0.314 19.348 19.000 0.057 0.000 1.207 84 A HN 0.823 nan 8.150 nan 0.000 0.504 85 F N 0.848 120.361 119.950 -0.728 0.000 2.102 85 F HA 0.003 4.524 4.527 -0.009 0.000 0.298 85 F C -0.945 174.722 175.800 -0.222 0.000 1.105 85 F CA 2.094 59.559 58.000 -0.891 0.000 1.239 85 F CB -1.048 37.350 39.000 -1.004 0.000 0.991 85 F HN 0.352 nan 8.300 nan 0.000 0.474 86 P HA -0.230 nan 4.420 nan 0.000 0.215 86 P C 1.447 178.607 177.300 -0.232 0.000 1.153 86 P CA 2.027 64.960 63.100 -0.279 0.000 0.853 86 P CB -0.225 31.428 31.700 -0.078 0.000 0.788 87 Q N -1.681 118.050 119.800 -0.115 0.000 2.172 87 Q HA -0.164 4.171 4.340 -0.008 0.000 0.200 87 Q C 1.946 177.942 176.000 -0.007 0.000 0.964 87 Q CA 0.999 56.773 55.803 -0.049 0.000 0.855 87 Q CB -0.580 28.163 28.738 0.008 0.000 0.918 87 Q HN 0.097 nan 8.270 nan 0.000 0.444 88 F N 0.696 120.556 119.950 -0.152 0.000 2.095 88 F HA -0.239 4.284 4.527 -0.006 0.000 0.298 88 F C 1.787 177.544 175.800 -0.072 0.000 1.104 88 F CA 1.309 59.295 58.000 -0.025 0.000 1.232 88 F CB -0.337 38.742 39.000 0.131 0.000 0.987 88 F HN 0.196 nan 8.300 nan 0.000 0.475 89 L N 0.536 121.565 121.223 -0.322 0.000 2.046 89 L HA -0.194 4.141 4.340 -0.008 0.000 0.208 89 L C 1.940 178.681 176.870 -0.215 0.000 1.077 89 L CA 1.951 56.541 54.840 -0.416 0.000 0.747 89 L CB -1.012 40.624 42.059 -0.704 0.000 0.896 89 L HN 0.032 nan 8.230 nan 0.000 0.432 90 D N -0.496 119.787 120.400 -0.196 0.000 2.149 90 D HA -0.147 4.488 4.640 -0.008 0.000 0.198 90 D C 2.112 178.299 176.300 -0.189 0.000 0.990 90 D CA 1.347 55.250 54.000 -0.162 0.000 0.839 90 D CB -0.473 40.255 40.800 -0.121 0.000 0.948 90 D HN 0.504 nan 8.370 nan 0.000 0.460 91 G N -0.429 108.249 108.800 -0.204 0.000 2.418 91 G HA2 -0.242 3.713 3.960 -0.008 0.000 0.217 91 G HA3 -0.242 3.713 3.960 -0.008 0.000 0.217 91 G C 1.445 176.108 174.900 -0.396 0.000 1.158 91 G CA 0.312 45.238 45.100 -0.289 0.000 0.771 91 G HN 0.279 nan 8.290 nan 0.000 0.545 92 W N 1.111 122.130 121.300 -0.468 0.000 2.402 92 W HA 0.102 4.756 4.660 -0.010 0.000 0.286 92 W C 2.749 179.094 176.519 -0.289 0.000 1.221 92 W CA 1.121 58.222 57.345 -0.406 0.000 1.257 92 W CB 0.153 29.249 29.460 -0.607 0.000 1.120 92 W HN 0.155 nan 8.180 nan 0.000 0.551 93 K N -0.036 120.226 120.400 -0.229 0.000 2.057 93 K HA -0.221 4.094 4.320 -0.008 0.000 0.207 93 K C 1.903 178.271 176.600 -0.386 0.000 1.049 93 K CA 1.598 57.410 56.287 -0.792 0.000 0.931 93 K CB -0.454 31.498 32.500 -0.913 0.000 0.714 93 K HN 0.276 nan 8.250 nan 0.000 0.440 94 Q N 0.556 120.188 119.800 -0.279 0.000 2.079 94 Q HA -0.149 4.186 4.340 -0.008 0.000 0.200 94 Q C 2.206 178.055 176.000 -0.251 0.000 0.974 94 Q CA 1.042 56.716 55.803 -0.214 0.000 0.840 94 Q CB -0.140 28.473 28.738 -0.208 0.000 0.898 94 Q HN 0.173 nan 8.270 nan 0.000 0.430 95 L N 0.766 121.774 121.223 -0.359 0.000 2.017 95 L HA -0.138 4.197 4.340 -0.008 0.000 0.208 95 L C 2.178 178.757 176.870 -0.485 0.000 1.073 95 L CA 2.172 56.726 54.840 -0.477 0.000 0.745 95 L CB -0.891 40.715 42.059 -0.755 0.000 0.894 95 L HN 0.129 nan 8.230 nan 0.000 0.432 96 A N -1.455 121.133 122.820 -0.388 0.000 1.883 96 A HA -0.244 4.071 4.320 -0.008 0.000 0.217 96 A C 2.283 179.725 177.584 -0.236 0.000 1.186 96 A CA 2.526 54.277 52.037 -0.475 0.000 0.624 96 A CB -1.345 17.771 19.000 0.194 0.000 0.822 96 A HN 0.541 nan 8.150 nan 0.000 0.444 97 T N -0.587 113.936 114.554 -0.052 0.000 2.708 97 T HA -0.150 4.195 4.350 -0.008 0.000 0.266 97 T C 2.307 176.966 174.700 -0.068 0.000 1.037 97 T CA 1.827 63.922 62.100 -0.010 0.000 1.146 97 T CB -0.375 68.509 68.868 0.026 0.000 0.865 97 T HN 0.593 nan 8.240 nan 0.000 0.435 98 S N 0.680 116.307 115.700 -0.122 0.000 2.368 98 S HA -0.150 4.315 4.470 -0.008 0.000 0.225 98 S C 2.069 176.623 174.600 -0.077 0.000 1.030 98 S CA 1.086 59.225 58.200 -0.101 0.000 0.999 98 S CB -0.317 62.799 63.200 -0.139 0.000 0.844 98 S HN 0.393 nan 8.310 nan 0.000 0.459 99 E N 0.908 121.015 120.200 -0.155 0.000 2.110 99 E HA -0.092 4.253 4.350 -0.008 0.000 0.193 99 E C 2.153 178.795 176.600 0.070 0.000 0.988 99 E CA 1.034 57.396 56.400 -0.063 0.000 0.804 99 E CB -0.417 29.129 29.700 -0.257 0.000 0.745 99 E HN 0.541 nan 8.360 nan 0.000 0.458 100 L N 0.656 121.883 121.223 0.008 0.000 2.156 100 L HA -0.137 4.198 4.340 -0.008 0.000 0.208 100 L C 2.439 179.403 176.870 0.157 0.000 1.095 100 L CA 0.972 55.878 54.840 0.110 0.000 0.770 100 L CB -0.182 41.901 42.059 0.039 0.000 0.914 100 L HN 0.019 nan 8.230 nan 0.000 0.439 101 K N 0.139 120.590 120.400 0.084 0.000 2.097 101 K HA -0.157 4.158 4.320 -0.008 0.000 0.205 101 K C 2.111 178.772 176.600 0.101 0.000 1.050 101 K CA 1.164 57.497 56.287 0.076 0.000 0.938 101 K CB -0.003 32.517 32.500 0.033 0.000 0.718 101 K HN 0.245 nan 8.250 nan 0.000 0.442 102 K N 0.194 120.664 120.400 0.117 0.000 2.026 102 K HA -0.171 4.144 4.320 -0.008 0.000 0.208 102 K C 1.890 178.602 176.600 0.186 0.000 1.048 102 K CA 1.271 57.635 56.287 0.129 0.000 0.929 102 K CB -0.188 32.393 32.500 0.136 0.000 0.713 102 K HN 0.346 nan 8.250 nan 0.000 0.439 103 W N 1.520 122.851 121.300 0.053 0.000 2.338 103 W HA -0.220 4.435 4.660 -0.008 0.000 0.304 103 W C 1.909 178.452 176.519 0.040 0.000 1.212 103 W CA 1.843 59.226 57.345 0.063 0.000 1.264 103 W CB -0.127 29.389 29.460 0.094 0.000 1.142 103 W HN 0.119 nan 8.180 nan 0.000 0.512 104 A N 0.824 123.764 122.820 0.201 0.000 1.972 104 A HA -0.158 4.157 4.320 -0.008 0.000 0.219 104 A C 1.968 179.546 177.584 -0.010 0.000 1.169 104 A CA 1.290 53.374 52.037 0.077 0.000 0.635 104 A CB -0.693 18.369 19.000 0.103 0.000 0.810 104 A HN 0.348 nan 8.150 nan 0.000 0.446 105 R N -1.288 119.212 120.500 -0.001 0.000 2.310 105 R HA 0.029 4.364 4.340 -0.008 0.000 0.202 105 R C 0.251 176.514 176.300 -0.062 0.000 0.933 105 R CA 0.392 56.478 56.100 -0.024 0.000 1.054 105 R CB -0.142 30.159 30.300 0.001 0.000 0.985 105 R HN 0.538 nan 8.270 nan 0.000 0.489 106 N N 2.138 120.763 118.700 -0.124 0.000 2.740 106 N HA -0.217 4.519 4.740 -0.008 0.000 0.248 106 N C -0.893 174.564 175.510 -0.089 0.000 1.062 106 N CA 0.809 53.753 53.050 -0.177 0.000 0.704 106 N CB -0.749 37.637 38.487 -0.169 0.000 0.968 106 N HN 0.505 nan 8.380 nan 0.000 0.547 107 E N 0.238 120.419 120.200 -0.031 0.000 2.175 107 E HA 0.443 4.788 4.350 -0.008 0.000 0.278 107 E C -2.434 174.202 176.600 0.059 0.000 0.969 107 E CA -2.242 54.167 56.400 0.015 0.000 0.796 107 E CB 1.007 30.726 29.700 0.031 0.000 1.104 107 E HN 0.115 nan 8.360 nan 0.000 0.395 108 P HA -0.030 nan 4.420 nan 0.000 0.262 108 P C -0.581 176.822 177.300 0.172 0.000 1.182 108 P CA 0.138 63.310 63.100 0.120 0.000 0.761 108 P CB 0.573 32.330 31.700 0.095 0.000 0.795 109 T N 0.261 114.970 114.554 0.258 0.000 2.816 109 T HA 0.231 4.576 4.350 -0.008 0.000 0.282 109 T C 1.381 176.250 174.700 0.281 0.000 0.993 109 T CA -0.671 61.602 62.100 0.289 0.000 0.994 109 T CB 0.335 69.451 68.868 0.413 0.000 1.025 109 T HN 0.149 nan 8.240 nan 0.000 0.529 110 L N 0.427 121.820 121.223 0.283 0.000 2.141 110 L HA 0.043 4.378 4.340 -0.008 0.000 0.209 110 L C 2.502 179.694 176.870 0.536 0.000 1.094 110 L CA 0.681 55.724 54.840 0.339 0.000 0.763 110 L CB -0.597 41.611 42.059 0.248 0.000 0.908 110 L HN 0.623 nan 8.230 nan 0.000 0.437 111 I N 0.225 121.174 120.570 0.631 0.000 2.315 111 I HA -0.225 3.940 4.170 -0.008 0.000 0.248 111 I C 2.663 179.027 176.117 0.412 0.000 1.117 111 I CA 1.239 62.894 61.300 0.591 0.000 1.404 111 I CB -0.308 38.072 38.000 0.635 0.000 1.071 111 I HN 0.099 nan 8.210 nan 0.000 0.419 112 R N 1.220 121.938 120.500 0.364 0.000 2.083 112 R HA -0.170 4.165 4.340 -0.008 0.000 0.237 112 R C 2.086 178.528 176.300 0.238 0.000 1.137 112 R CA 2.113 58.369 56.100 0.261 0.000 0.951 112 R CB -0.720 29.726 30.300 0.244 0.000 0.851 112 R HN 0.497 nan 8.270 nan 0.000 0.434 113 E N -1.216 119.143 120.200 0.265 0.000 2.106 113 E HA -0.201 4.145 4.350 -0.008 0.000 0.192 113 E C 1.544 178.338 176.600 0.324 0.000 0.984 113 E CA 0.961 57.506 56.400 0.242 0.000 0.806 113 E CB -0.364 29.458 29.700 0.203 0.000 0.750 113 E HN 0.395 nan 8.360 nan 0.000 0.458 114 W N 1.642 123.015 121.300 0.122 0.000 2.355 114 W HA -0.073 4.582 4.660 -0.008 0.000 0.309 114 W C 2.204 178.834 176.519 0.185 0.000 1.206 114 W CA 1.786 59.180 57.345 0.083 0.000 1.284 114 W CB -0.965 28.455 29.460 -0.066 0.000 1.145 114 W HN 0.026 nan 8.180 nan 0.000 0.502 115 G N 0.361 109.329 108.800 0.279 0.000 2.446 115 G HA2 -0.326 3.629 3.960 -0.008 0.000 0.217 115 G HA3 -0.326 3.629 3.960 -0.008 0.000 0.217 115 G C 1.309 176.388 174.900 0.299 0.000 1.168 115 G CA 1.398 46.640 45.100 0.236 0.000 0.771 115 G HN 0.221 nan 8.290 nan 0.000 0.551 116 D N 1.016 121.535 120.400 0.199 0.000 2.123 116 D HA -0.087 4.548 4.640 -0.008 0.000 0.196 116 D C 2.798 179.272 176.300 0.290 0.000 0.992 116 D CA 1.341 55.449 54.000 0.180 0.000 0.833 116 D CB -0.435 40.447 40.800 0.136 0.000 0.954 116 D HN 0.338 nan 8.370 nan 0.000 0.455 117 A N 0.511 123.538 122.820 0.345 0.000 1.930 117 A HA -0.091 4.224 4.320 -0.008 0.000 0.217 117 A C 2.547 180.383 177.584 0.419 0.000 1.175 117 A CA 0.970 53.239 52.037 0.386 0.000 0.627 117 A CB -0.565 18.711 19.000 0.460 0.000 0.815 117 A HN 0.142 nan 8.150 nan 0.000 0.443 118 V N -1.258 118.941 119.914 0.475 0.000 2.307 118 V HA -0.201 3.914 4.120 -0.008 0.000 0.245 118 V C 2.281 178.581 176.094 0.344 0.000 1.045 118 V CA 1.902 64.407 62.300 0.342 0.000 1.024 118 V CB -0.991 30.965 31.823 0.220 0.000 0.651 118 V HN 0.533 nan 8.190 nan 0.000 0.449 119 F N 0.851 120.935 119.950 0.223 0.000 2.171 119 F HA -0.180 4.342 4.527 -0.008 0.000 0.300 119 F C 2.229 178.158 175.800 0.214 0.000 1.090 119 F CA 1.955 60.102 58.000 0.244 0.000 1.293 119 F CB -0.621 38.463 39.000 0.140 0.000 1.013 119 F HN 0.257 nan 8.300 nan 0.000 0.486 120 D N 0.154 120.757 120.400 0.337 0.000 2.178 120 D HA -0.146 4.489 4.640 -0.008 0.000 0.202 120 D C 2.141 178.519 176.300 0.129 0.000 0.974 120 D CA 0.989 55.118 54.000 0.215 0.000 0.841 120 D CB -0.194 40.714 40.800 0.181 0.000 0.953 120 D HN 0.280 nan 8.370 nan 0.000 0.478 121 I N -0.631 119.971 120.570 0.054 0.000 2.361 121 I HA -0.199 3.966 4.170 -0.008 0.000 0.251 121 I C 1.112 177.117 176.117 -0.186 0.000 1.133 121 I CA 0.709 61.935 61.300 -0.124 0.000 1.413 121 I CB -0.197 37.629 38.000 -0.291 0.000 1.073 121 I HN 0.008 nan 8.210 nan 0.000 0.424 122 F N 0.990 120.970 119.950 0.051 0.000 2.731 122 F HA 0.068 4.590 4.527 -0.008 0.000 0.304 122 F C 0.529 176.359 175.800 0.050 0.000 1.133 122 F CA -0.063 57.955 58.000 0.030 0.000 1.380 122 F CB -0.341 38.640 39.000 -0.031 0.000 1.079 122 F HN 0.207 nan 8.300 nan 0.000 0.550 129 T N -1.277 113.493 114.554 0.360 0.000 2.908 129 T HA 0.838 5.183 4.350 -0.008 0.000 0.290 129 T C -0.476 174.361 174.700 0.228 0.000 1.034 129 T CA -0.821 61.489 62.100 0.349 0.000 1.010 129 T CB 2.621 71.580 68.868 0.152 0.000 1.068 129 T HN 0.159 nan 8.240 nan 0.000 0.481 130 I N 2.141 122.741 120.570 0.050 0.000 2.689 130 I HA 0.445 4.610 4.170 -0.008 0.000 0.299 130 I C 0.754 176.889 176.117 0.031 0.000 1.059 130 I CA -1.046 60.161 61.300 -0.154 0.000 1.055 130 I CB 2.756 40.400 38.000 -0.593 0.000 1.243 130 I HN 0.996 nan 8.210 nan 0.000 0.425 131 T N 1.682 116.223 114.554 -0.021 0.000 2.874 131 T HA 0.215 4.560 4.350 -0.008 0.000 0.281 131 T C 0.841 175.456 174.700 -0.142 0.000 0.994 131 T CA -0.627 61.483 62.100 0.018 0.000 1.015 131 T CB 1.349 70.195 68.868 -0.038 0.000 1.028 131 T HN 0.466 nan 8.240 nan 0.000 0.523 132 L N 0.627 121.579 121.223 -0.453 0.000 2.042 132 L HA -0.013 4.322 4.340 -0.008 0.000 0.210 132 L C 1.949 178.573 176.870 -0.411 0.000 1.076 132 L CA 1.937 56.184 54.840 -0.987 0.000 0.749 132 L CB -1.177 40.361 42.059 -0.870 0.000 0.893 132 L HN 0.726 nan 8.230 nan 0.000 0.432 133 D N -0.379 119.876 120.400 -0.242 0.000 2.144 133 D HA -0.175 4.460 4.640 -0.008 0.000 0.200 133 D C 2.064 178.282 176.300 -0.136 0.000 0.978 133 D CA 1.280 55.191 54.000 -0.149 0.000 0.833 133 D CB 0.084 40.830 40.800 -0.090 0.000 0.961 133 D HN 0.551 nan 8.370 nan 0.000 0.470 134 E N -0.054 120.028 120.200 -0.196 0.000 2.072 134 E HA -0.144 4.201 4.350 -0.008 0.000 0.191 134 E C 2.004 178.378 176.600 -0.376 0.000 0.985 134 E CA 0.447 56.614 56.400 -0.388 0.000 0.801 134 E CB -0.150 29.118 29.700 -0.719 0.000 0.750 134 E HN 0.432 nan 8.360 nan 0.000 0.452 135 W N 2.058 123.098 121.300 -0.434 0.000 2.358 135 W HA -0.208 4.448 4.660 -0.007 0.000 0.303 135 W C 1.627 178.099 176.519 -0.079 0.000 1.208 135 W CA 1.150 58.364 57.345 -0.218 0.000 1.274 135 W CB 0.081 29.490 29.460 -0.086 0.000 1.138 135 W HN -0.007 nan 8.180 nan 0.000 0.515 136 K N 0.120 120.432 120.400 -0.147 0.000 2.057 136 K HA -0.168 4.147 4.320 -0.008 0.000 0.207 136 K C 2.290 178.800 176.600 -0.151 0.000 1.049 136 K CA 1.627 57.803 56.287 -0.186 0.000 0.931 136 K CB -0.521 31.904 32.500 -0.127 0.000 0.714 136 K HN 0.089 nan 8.250 nan 0.000 0.440 137 A N 0.663 123.443 122.820 -0.067 0.000 1.902 137 A HA -0.208 4.107 4.320 -0.008 0.000 0.217 137 A C 2.061 179.665 177.584 0.033 0.000 1.181 137 A CA 1.308 53.355 52.037 0.017 0.000 0.623 137 A CB -0.784 18.291 19.000 0.125 0.000 0.818 137 A HN 0.417 nan 8.150 nan 0.000 0.443 138 Y N 0.899 121.181 120.300 -0.030 0.000 2.181 138 Y HA -0.092 4.454 4.550 -0.008 0.000 0.288 138 Y C 2.447 178.219 175.900 -0.215 0.000 1.146 138 Y CA 1.463 59.552 58.100 -0.018 0.000 1.164 138 Y CB -0.714 37.758 38.460 0.020 0.000 0.982 138 Y HN 0.238 nan 8.280 nan 0.000 0.515 139 G N -0.086 108.449 108.800 -0.440 0.000 2.422 139 G HA2 -0.253 3.702 3.960 -0.008 0.000 0.218 139 G HA3 -0.253 3.702 3.960 -0.008 0.000 0.218 139 G C 1.695 176.433 174.900 -0.271 0.000 1.146 139 G CA 1.011 45.852 45.100 -0.431 0.000 0.769 139 G HN 0.378 nan 8.290 nan 0.000 0.547 140 K N -0.361 119.918 120.400 -0.201 0.000 2.076 140 K HA 0.177 4.492 4.320 -0.008 0.000 0.204 140 K C 2.443 178.970 176.600 -0.122 0.000 1.051 140 K CA 0.564 56.777 56.287 -0.123 0.000 0.949 140 K CB -0.121 32.330 32.500 -0.082 0.000 0.726 140 K HN 0.297 nan 8.250 nan 0.000 0.443 141 I N 1.092 121.566 120.570 -0.159 0.000 2.233 141 I HA -0.253 3.912 4.170 -0.008 0.000 0.243 141 I C 2.502 178.515 176.117 -0.174 0.000 1.093 141 I CA 1.293 62.514 61.300 -0.133 0.000 1.380 141 I CB -0.244 37.705 38.000 -0.085 0.000 1.067 141 I HN 0.175 nan 8.210 nan 0.000 0.413 142 S N 0.352 115.823 115.700 -0.383 0.000 2.453 142 S HA 0.014 4.479 4.470 -0.008 0.000 0.231 142 S C 1.859 176.482 174.600 0.039 0.000 1.005 142 S CA 0.760 58.803 58.200 -0.263 0.000 0.949 142 S CB -0.057 62.745 63.200 -0.663 0.000 0.774 142 S HN 0.633 nan 8.310 nan 0.000 0.510 143 G N 1.124 109.914 108.800 -0.018 0.000 2.179 143 G HA2 -0.295 3.660 3.960 -0.008 0.000 0.260 143 G HA3 -0.295 3.660 3.960 -0.008 0.000 0.260 143 G C 0.557 175.473 174.900 0.028 0.000 0.977 143 G CA 0.354 45.536 45.100 0.137 0.000 0.641 143 G HN 0.614 nan 8.290 nan 0.000 0.533 144 I N 0.288 120.780 120.570 -0.130 0.000 2.493 144 I HA 0.237 4.402 4.170 -0.008 0.000 0.254 144 I C 1.307 177.314 176.117 -0.183 0.000 1.160 144 I CA 1.794 62.880 61.300 -0.356 0.000 1.445 144 I CB 0.215 38.111 38.000 -0.172 0.000 1.086 144 I HN 0.293 nan 8.210 nan 0.000 0.433 145 S N 0.486 116.119 115.700 -0.112 0.000 2.564 145 S HA 0.353 4.819 4.470 -0.008 0.000 0.141 145 S C -1.967 172.578 174.600 -0.091 0.000 1.474 145 S CA -0.962 57.206 58.200 -0.054 0.000 1.236 145 S CB 0.524 63.737 63.200 0.022 0.000 1.481 145 S HN 0.054 nan 8.310 nan 0.000 0.397 146 P HA 0.053 nan 4.420 nan 0.000 0.233 146 P C 0.490 177.763 177.300 -0.046 0.000 1.167 146 P CA 0.285 63.350 63.100 -0.058 0.000 0.770 146 P CB 0.013 31.697 31.700 -0.026 0.000 0.837 147 S N 0.886 116.567 115.700 -0.031 0.000 2.474 147 S HA 0.073 4.538 4.470 -0.008 0.000 0.276 147 S C 1.514 176.096 174.600 -0.031 0.000 1.227 147 S CA -0.517 57.671 58.200 -0.021 0.000 1.050 147 S CB 0.484 63.683 63.200 -0.003 0.000 0.939 147 S HN 0.161 nan 8.310 nan 0.000 0.490 148 Q N 3.627 123.406 119.800 -0.036 0.000 2.224 148 Q HA -0.103 4.232 4.340 -0.008 0.000 0.203 148 Q C 1.193 177.180 176.000 -0.021 0.000 0.970 148 Q CA 1.284 57.061 55.803 -0.043 0.000 0.865 148 Q CB -0.181 28.527 28.738 -0.049 0.000 0.922 148 Q HN 0.799 nan 8.270 nan 0.000 0.445 149 E N 1.197 121.392 120.200 -0.009 0.000 2.110 149 E HA -0.175 4.170 4.350 -0.008 0.000 0.193 149 E C 1.416 178.031 176.600 0.025 0.000 0.988 149 E CA 1.226 57.630 56.400 0.006 0.000 0.804 149 E CB 0.003 29.706 29.700 0.005 0.000 0.745 149 E HN 0.522 nan 8.360 nan 0.000 0.458 150 D N 0.209 120.626 120.400 0.029 0.000 2.178 150 D HA -0.099 4.536 4.640 -0.008 0.000 0.202 150 D C 1.985 178.348 176.300 0.104 0.000 0.974 150 D CA 0.598 54.632 54.000 0.056 0.000 0.841 150 D CB -0.259 40.575 40.800 0.057 0.000 0.953 150 D HN 0.192 nan 8.370 nan 0.000 0.478 151 C N 0.880 120.235 119.300 0.092 0.000 2.440 151 C HA -0.042 4.413 4.460 -0.008 0.000 0.278 151 C C 2.543 177.657 174.990 0.207 0.000 1.295 151 C CA 0.211 59.355 59.018 0.211 0.000 1.738 151 C CB -0.671 27.088 27.740 0.032 0.000 1.987 151 C HN 0.405 nan 8.230 nan 0.000 0.492 152 E N 1.275 121.519 120.200 0.073 0.000 2.077 152 E HA -0.175 4.171 4.350 -0.008 0.000 0.193 152 E C 2.365 179.034 176.600 0.115 0.000 0.989 152 E CA 1.366 57.798 56.400 0.053 0.000 0.800 152 E CB -0.256 29.452 29.700 0.013 0.000 0.746 152 E HN 0.675 nan 8.360 nan 0.000 0.452 153 A N 0.905 123.783 122.820 0.097 0.000 1.940 153 A HA -0.204 4.111 4.320 -0.008 0.000 0.219 153 A C 2.368 180.010 177.584 0.097 0.000 1.176 153 A CA 1.931 54.018 52.037 0.082 0.000 0.631 153 A CB -0.924 18.106 19.000 0.049 0.000 0.814 153 A HN 0.188 nan 8.150 nan 0.000 0.446 154 T N -0.568 114.057 114.554 0.117 0.000 2.684 154 T HA -0.141 4.204 4.350 -0.008 0.000 0.267 154 T C 1.519 176.244 174.700 0.042 0.000 1.036 154 T CA 1.732 63.842 62.100 0.018 0.000 1.148 154 T CB -0.417 68.491 68.868 0.067 0.000 0.863 154 T HN 0.397 nan 8.240 nan 0.000 0.436 155 F N 1.447 121.337 119.950 -0.100 0.000 2.186 155 F HA 0.078 4.599 4.527 -0.008 0.000 0.299 155 F C 2.525 178.287 175.800 -0.063 0.000 1.090 155 F CA 0.634 58.569 58.000 -0.108 0.000 1.307 155 F CB -0.401 38.551 39.000 -0.079 0.000 1.019 155 F HN -0.006 nan 8.300 nan 0.000 0.489 156 R N -0.931 119.652 120.500 0.139 0.000 2.091 156 R HA -0.214 4.121 4.340 -0.008 0.000 0.238 156 R C 2.327 178.635 176.300 0.014 0.000 1.136 156 R CA 1.589 57.726 56.100 0.062 0.000 0.959 156 R CB -0.894 29.443 30.300 0.062 0.000 0.856 156 R HN 0.399 nan 8.270 nan 0.000 0.437 157 H N 0.479 119.510 119.070 -0.064 0.000 2.357 157 H HA -0.016 4.535 4.556 -0.008 0.000 0.301 157 H C 0.292 175.550 175.328 -0.117 0.000 1.082 157 H CA 0.873 56.865 56.048 -0.093 0.000 1.342 157 H CB -0.055 29.633 29.762 -0.124 0.000 1.389 157 H HN 0.128 nan 8.280 nan 0.000 0.511 158 C N 1.696 120.902 119.300 -0.157 0.000 2.580 158 C HA 0.096 4.551 4.460 -0.008 0.000 0.371 158 C C 0.507 175.365 174.990 -0.220 0.000 1.308 158 C CA -0.678 58.203 59.018 -0.228 0.000 2.428 158 C CB 0.709 28.251 27.740 -0.330 0.000 2.529 158 C HN 0.507 nan 8.230 nan 0.000 0.657 159 D N 1.331 121.618 120.400 -0.189 0.000 2.316 159 D HA 0.418 5.053 4.640 -0.008 0.000 0.245 159 D C -0.408 175.786 176.300 -0.177 0.000 1.171 159 D CA 0.195 54.103 54.000 -0.153 0.000 0.856 159 D CB 0.291 41.017 40.800 -0.124 0.000 1.090 159 D HN 0.322 nan 8.370 nan 0.000 0.476 160 L N 2.405 123.535 121.223 -0.154 0.000 2.387 160 L HA 0.347 4.682 4.340 -0.008 0.000 0.266 160 L C 0.986 177.799 176.870 -0.096 0.000 1.059 160 L CA -1.169 53.577 54.840 -0.157 0.000 0.801 160 L CB 0.919 42.907 42.059 -0.118 0.000 1.223 160 L HN 0.442 nan 8.230 nan 0.000 0.456 161 D N -0.545 119.808 120.400 -0.078 0.000 2.414 161 D HA -0.025 4.610 4.640 -0.008 0.000 0.259 161 D C 0.451 176.736 176.300 -0.024 0.000 1.269 161 D CA -0.333 53.640 54.000 -0.045 0.000 1.028 161 D CB 0.280 41.061 40.800 -0.032 0.000 1.093 161 D HN 0.298 nan 8.370 nan 0.000 0.545 162 N N -0.948 117.744 118.700 -0.015 0.000 2.453 162 N HA -0.014 4.721 4.740 -0.008 0.000 0.183 162 N C 1.189 176.701 175.510 0.003 0.000 1.041 162 N CA 1.098 54.143 53.050 -0.007 0.000 0.900 162 N CB -0.342 38.142 38.487 -0.006 0.000 0.961 162 N HN 0.578 nan 8.380 nan 0.000 0.443 163 A N -0.407 122.420 122.820 0.011 0.000 2.251 163 A HA 0.422 4.737 4.320 -0.008 0.000 0.209 163 A C 1.442 179.048 177.584 0.036 0.000 1.187 163 A CA 0.666 52.716 52.037 0.022 0.000 0.823 163 A CB -0.242 18.775 19.000 0.029 0.000 0.846 163 A HN 0.252 nan 8.150 nan 0.000 0.486 164 G N -0.262 108.560 108.800 0.036 0.000 2.136 164 G HA2 -0.189 3.766 3.960 -0.008 0.000 0.242 164 G HA3 -0.189 3.766 3.960 -0.008 0.000 0.242 164 G C -0.401 174.590 174.900 0.151 0.000 0.989 164 G CA 0.247 45.391 45.100 0.073 0.000 0.682 164 G HN 0.478 nan 8.290 nan 0.000 0.522 165 D N -0.726 119.734 120.400 0.100 0.000 2.387 165 D HA 0.625 5.260 4.640 -0.008 0.000 0.255 165 D C 0.241 176.503 176.300 -0.064 0.000 1.081 165 D CA -0.534 53.550 54.000 0.140 0.000 0.994 165 D CB 1.751 42.612 40.800 0.101 0.000 1.127 165 D HN 0.210 nan 8.370 nan 0.000 0.513 166 L N 0.994 122.120 121.223 -0.162 0.000 2.295 166 L HA 0.318 4.653 4.340 -0.008 0.000 0.285 166 L C -0.388 176.476 176.870 -0.010 0.000 1.035 166 L CA -0.221 54.410 54.840 -0.348 0.000 0.806 166 L CB 1.261 42.843 42.059 -0.794 0.000 1.214 166 L HN 0.172 nan 8.230 nan 0.000 0.426 167 D N 2.820 123.182 120.400 -0.064 0.000 2.229 167 D HA 0.079 4.714 4.640 -0.008 0.000 0.249 167 D C 0.685 176.840 176.300 -0.242 0.000 1.027 167 D CA -0.281 53.688 54.000 -0.052 0.000 0.923 167 D CB 2.509 43.245 40.800 -0.106 0.000 1.174 167 D HN 0.472 nan 8.370 nan 0.000 0.443 168 V N 3.272 122.795 119.914 -0.652 0.000 2.626 168 V HA -0.209 3.906 4.120 -0.008 0.000 0.252 168 V C 1.270 177.125 176.094 -0.398 0.000 1.067 168 V CA 2.017 63.722 62.300 -0.990 0.000 1.081 168 V CB -0.255 30.777 31.823 -1.318 0.000 0.686 168 V HN 0.522 nan 8.190 nan 0.000 0.468 169 D N -0.437 119.813 120.400 -0.249 0.000 2.117 169 D HA -0.196 4.439 4.640 -0.008 0.000 0.198 169 D C 2.111 178.356 176.300 -0.093 0.000 0.982 169 D CA 1.460 55.392 54.000 -0.112 0.000 0.828 169 D CB -0.047 40.699 40.800 -0.089 0.000 0.967 169 D HN 0.557 nan 8.370 nan 0.000 0.464 170 E N 0.130 120.242 120.200 -0.147 0.000 2.072 170 E HA -0.182 4.163 4.350 -0.008 0.000 0.191 170 E C 1.802 178.287 176.600 -0.191 0.000 0.985 170 E CA 0.865 57.169 56.400 -0.160 0.000 0.801 170 E CB -0.148 29.435 29.700 -0.194 0.000 0.750 170 E HN 0.091 nan 8.360 nan 0.000 0.452 171 M N -0.003 119.449 119.600 -0.247 0.000 2.213 171 M HA -0.074 4.401 4.480 -0.008 0.000 0.263 171 M C 1.899 178.036 176.300 -0.271 0.000 1.062 171 M CA 1.703 56.791 55.300 -0.354 0.000 1.105 171 M CB -0.550 31.862 32.600 -0.314 0.000 1.385 171 M HN 0.111 nan 8.290 nan 0.000 0.417 172 T N 0.068 114.566 114.554 -0.093 0.000 2.737 172 T HA -0.088 4.257 4.350 -0.008 0.000 0.265 172 T C 1.890 176.618 174.700 0.047 0.000 1.038 172 T CA 1.409 63.553 62.100 0.074 0.000 1.144 172 T CB -0.171 68.788 68.868 0.152 0.000 0.866 172 T HN 0.421 nan 8.240 nan 0.000 0.434 173 R N 0.840 121.357 120.500 0.027 0.000 2.091 173 R HA -0.084 4.251 4.340 -0.008 0.000 0.238 173 R C 2.792 179.086 176.300 -0.010 0.000 1.136 173 R CA 1.159 57.248 56.100 -0.018 0.000 0.959 173 R CB -0.210 30.083 30.300 -0.010 0.000 0.856 173 R HN 0.398 nan 8.270 nan 0.000 0.437 174 Q N -0.167 119.618 119.800 -0.027 0.000 2.084 174 Q HA -0.169 4.166 4.340 -0.008 0.000 0.202 174 Q C 1.972 177.978 176.000 0.010 0.000 0.978 174 Q CA 1.634 57.435 55.803 -0.004 0.000 0.844 174 Q CB -0.351 28.283 28.738 -0.174 0.000 0.898 174 Q HN 0.661 nan 8.270 nan 0.000 0.426 175 H N -0.170 118.868 119.070 -0.052 0.000 2.423 175 H HA -0.089 4.462 4.556 -0.008 0.000 0.297 175 H C 2.142 177.443 175.328 -0.045 0.000 1.075 175 H CA 0.448 56.475 56.048 -0.036 0.000 1.342 175 H CB 0.224 30.071 29.762 0.143 0.000 1.395 175 H HN 0.045 nan 8.280 nan 0.000 0.530 176 L N 0.192 121.446 121.223 0.052 0.000 2.012 176 L HA -0.123 4.212 4.340 -0.008 0.000 0.210 176 L C 2.596 179.508 176.870 0.069 0.000 1.073 176 L CA 1.943 56.768 54.840 -0.025 0.000 0.748 176 L CB -0.684 41.208 42.059 -0.278 0.000 0.891 176 L HN 0.286 nan 8.230 nan 0.000 0.431 177 G N -2.042 106.802 108.800 0.073 0.000 2.421 177 G HA2 -0.298 3.657 3.960 -0.008 0.000 0.217 177 G HA3 -0.298 3.657 3.960 -0.008 0.000 0.217 177 G C 1.480 176.464 174.900 0.140 0.000 1.143 177 G CA 0.675 45.845 45.100 0.117 0.000 0.784 177 G HN 0.396 nan 8.290 nan 0.000 0.541 178 F N -0.201 119.700 119.950 -0.081 0.000 2.149 178 F HA 0.168 4.690 4.527 -0.009 0.000 0.294 178 F C 2.205 177.942 175.800 -0.106 0.000 1.095 178 F CA 0.968 58.832 58.000 -0.226 0.000 1.276 178 F CB -0.064 38.629 39.000 -0.512 0.000 1.023 178 F HN 0.217 nan 8.300 nan 0.000 0.480 179 W N -2.052 119.380 121.300 0.220 0.000 2.640 179 W HA -0.010 4.645 4.660 -0.007 0.000 0.268 179 W C 1.797 178.713 176.519 0.662 0.000 1.263 179 W CA 0.532 57.996 57.345 0.199 0.000 1.344 179 W CB -0.284 29.271 29.460 0.158 0.000 1.093 179 W HN 0.037 nan 8.180 nan 0.000 0.603 180 Y N -1.002 119.754 120.300 0.760 0.000 2.422 180 Y HA -0.017 4.527 4.550 -0.009 0.000 0.291 180 Y C 2.509 178.592 175.900 0.304 0.000 1.144 180 Y CA 1.079 59.566 58.100 0.645 0.000 1.208 180 Y CB -0.258 38.455 38.460 0.421 0.000 1.195 180 Y HN -0.207 nan 8.280 nan 0.000 0.535 181 T N -2.355 112.378 114.554 0.299 0.000 3.044 181 T HA 0.152 4.497 4.350 -0.008 0.000 0.260 181 T C 0.584 175.281 174.700 -0.006 0.000 1.019 181 T CA -0.193 61.922 62.100 0.025 0.000 0.921 181 T CB 0.049 68.925 68.868 0.014 0.000 1.053 181 T HN 0.160 nan 8.240 nan 0.000 0.533 182 L N 2.251 123.541 121.223 0.113 0.000 3.660 182 L HA -0.125 4.210 4.340 -0.008 0.000 0.440 182 L C -0.389 176.495 176.870 0.024 0.000 1.262 182 L CA 0.294 55.185 54.840 0.086 0.000 0.837 182 L CB -1.694 40.432 42.059 0.112 0.000 1.689 182 L HN 0.465 nan 8.230 nan 0.000 0.890 183 D N 0.794 121.214 120.400 0.033 0.000 2.401 183 D HA 0.170 4.805 4.640 -0.008 0.000 0.254 183 D C -1.140 175.151 176.300 -0.016 0.000 1.192 183 D CA -1.652 52.354 54.000 0.011 0.000 0.885 183 D CB 1.234 42.061 40.800 0.044 0.000 1.147 183 D HN 0.148 nan 8.370 nan 0.000 0.478 184 P HA -0.125 nan 4.420 nan 0.000 0.219 184 P C 0.809 178.056 177.300 -0.089 0.000 1.146 184 P CA 0.873 63.945 63.100 -0.048 0.000 0.808 184 P CB 0.304 31.973 31.700 -0.052 0.000 0.779 185 E N -0.795 119.273 120.200 -0.221 0.000 2.409 185 E HA -0.028 4.317 4.350 -0.008 0.000 0.198 185 E C 1.692 178.180 176.600 -0.187 0.000 1.024 185 E CA 0.858 56.983 56.400 -0.459 0.000 0.861 185 E CB -0.396 28.508 29.700 -1.327 0.000 0.788 185 E HN 0.247 nan 8.360 nan 0.000 0.521 186 A N 0.858 123.678 122.820 -0.001 0.000 2.267 186 A HA 0.009 4.324 4.320 -0.008 0.000 0.213 186 A C 0.515 178.157 177.584 0.097 0.000 1.192 186 A CA -0.243 51.880 52.037 0.143 0.000 0.851 186 A CB 0.229 19.340 19.000 0.185 0.000 0.881 186 A HN -0.047 nan 8.150 nan 0.000 0.494 187 D N 0.163 120.620 120.400 0.096 0.000 2.525 187 D HA 0.335 4.970 4.640 -0.008 0.000 0.235 187 D C 1.302 177.567 176.300 -0.060 0.000 1.137 187 D CA 1.912 55.962 54.000 0.083 0.000 0.868 187 D CB 0.532 41.359 40.800 0.046 0.000 1.180 187 D HN 0.510 nan 8.370 nan 0.000 0.465 188 G N 1.510 110.288 108.800 -0.037 0.000 2.159 188 G HA2 -0.321 3.634 3.960 -0.008 0.000 0.256 188 G HA3 -0.321 3.634 3.960 -0.008 0.000 0.256 188 G C 0.993 175.595 174.900 -0.496 0.000 0.977 188 G CA 0.411 45.411 45.100 -0.168 0.000 0.652 188 G HN 0.495 nan 8.290 nan 0.000 0.531 189 L N -0.652 120.096 121.223 -0.792 0.000 2.127 189 L HA 0.154 4.489 4.340 -0.008 0.000 0.211 189 L C 1.821 178.238 176.870 -0.756 0.000 1.089 189 L CA 2.023 56.251 54.840 -1.021 0.000 0.757 189 L CB -0.301 41.036 42.059 -1.203 0.000 0.899 189 L HN 0.371 nan 8.230 nan 0.000 0.434 190 Y N -0.320 119.677 120.300 -0.505 0.000 2.720 190 Y HA 0.488 5.034 4.550 -0.008 0.000 0.277 190 Y C 1.511 177.355 175.900 -0.093 0.000 1.144 190 Y CA -0.027 57.956 58.100 -0.195 0.000 1.221 190 Y CB -0.268 38.079 38.460 -0.189 0.000 1.163 190 Y HN 0.280 nan 8.280 nan 0.000 0.537 191 G N 1.159 109.947 108.800 -0.020 0.000 2.574 191 G HA2 -0.402 3.553 3.960 -0.008 0.000 0.286 191 G HA3 -0.402 3.553 3.960 -0.008 0.000 0.286 191 G C 0.900 175.814 174.900 0.024 0.000 1.212 191 G CA 0.551 45.659 45.100 0.013 0.000 0.979 191 G HN 0.388 nan 8.290 nan 0.000 0.557 192 N N 2.187 120.903 118.700 0.026 0.000 2.383 192 N HA 0.121 4.857 4.740 -0.008 0.000 0.192 192 N C 2.031 177.544 175.510 0.005 0.000 1.141 192 N CA 1.347 54.406 53.050 0.014 0.000 0.851 192 N CB -0.058 38.438 38.487 0.014 0.000 0.976 192 N HN 0.752 nan 8.380 nan 0.000 0.465 193 G N -0.125 108.692 108.800 0.029 0.000 2.408 193 G HA2 -0.028 3.927 3.960 -0.008 0.000 0.217 193 G HA3 -0.028 3.927 3.960 -0.008 0.000 0.217 193 G C 0.457 175.297 174.900 -0.099 0.000 1.150 193 G CA 0.542 45.651 45.100 0.016 0.000 0.776 193 G HN 0.143 nan 8.290 nan 0.000 0.542 194 V N 2.216 122.053 119.914 -0.128 0.000 2.577 194 V HA 0.365 4.480 4.120 -0.008 0.000 0.303 194 V C -2.009 173.997 176.094 -0.146 0.000 1.042 194 V CA -1.589 60.501 62.300 -0.350 0.000 0.872 194 V CB 2.527 34.257 31.823 -0.154 0.000 0.998 194 V HN 0.083 nan 8.190 nan 0.000 0.423 195 P HA 0.000 nan 4.420 nan 0.000 0.216 195 P CA 0.000 63.022 63.100 -0.131 0.000 0.800 195 P CB 0.000 31.616 31.700 -0.139 0.000 0.726