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 1ux2_1_B DATA FIRST_RESID 0 DATA SEQUENCE EFDRADILYN IRQTSRPDVI PTQRDRPVAV SVSLKFINIL EVNEITNEVD DATA SEQUENCE VVFWQQTTWS DRTLAWNSSH SPDQVSVPIS SLWVPDLAAY NAISKPEVLT DATA SEQUENCE PQLARVVSDG EVLYMPSIRQ RFScDVSGVD TESGATcRIK IGSWTHHSRE DATA SEQUENCE ISVDPTTENS DDSEYFSQYS RFEILDVTQK KNSVTYSCCP EAYEDVEVSL DATA SEQUENCE NFRKKG 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 0 E HA 0.000 nan 4.350 nan 0.000 0.291 0 E C 0.000 176.288 176.600 -0.520 0.000 1.382 0 E CA 0.000 56.199 56.400 -0.335 0.000 0.976 0 E CB 0.000 29.466 29.700 -0.390 0.000 0.812 1 F N 3.407 123.391 119.950 0.056 0.000 2.499 1 F HA 0.318 4.844 4.527 -0.002 0.000 0.333 1 F C -0.188 175.597 175.800 -0.024 0.000 1.138 1 F CA -1.170 56.828 58.000 -0.003 0.000 0.945 1 F CB 1.258 40.231 39.000 -0.043 0.000 1.181 1 F HN -0.004 nan 8.300 nan 0.000 0.435 2 D N 1.451 121.923 120.400 0.121 0.000 2.398 2 D HA 0.207 4.846 4.640 -0.002 0.000 0.247 2 D C 1.113 177.413 176.300 0.001 0.000 1.227 2 D CA -0.531 53.501 54.000 0.053 0.000 0.980 2 D CB 0.738 41.553 40.800 0.024 0.000 1.106 2 D HN 0.467 nan 8.370 nan 0.000 0.493 3 R N -0.238 120.247 120.500 -0.025 0.000 2.127 3 R HA -0.102 4.237 4.340 -0.002 0.000 0.238 3 R C 2.098 178.348 176.300 -0.083 0.000 1.134 3 R CA 1.473 57.526 56.100 -0.077 0.000 0.975 3 R CB -0.554 29.720 30.300 -0.044 0.000 0.865 3 R HN 0.602 nan 8.270 nan 0.000 0.447 4 A N 1.581 124.375 122.820 -0.043 0.000 1.883 4 A HA -0.214 4.105 4.320 -0.002 0.000 0.217 4 A C 1.542 179.116 177.584 -0.016 0.000 1.186 4 A CA 1.884 53.903 52.037 -0.031 0.000 0.624 4 A CB -0.373 18.608 19.000 -0.031 0.000 0.822 4 A HN 0.178 nan 8.150 nan 0.000 0.444 5 D N -0.048 120.346 120.400 -0.011 0.000 2.117 5 D HA -0.096 4.543 4.640 -0.002 0.000 0.198 5 D C 1.884 178.125 176.300 -0.098 0.000 0.982 5 D CA 1.154 55.170 54.000 0.027 0.000 0.828 5 D CB -0.375 40.511 40.800 0.143 0.000 0.967 5 D HN 0.535 nan 8.370 nan 0.000 0.464 6 I N 0.477 120.886 120.570 -0.267 0.000 2.179 6 I HA -0.248 3.921 4.170 -0.002 0.000 0.242 6 I C 2.399 178.294 176.117 -0.371 0.000 1.088 6 I CA 0.801 61.765 61.300 -0.560 0.000 1.357 6 I CB -0.148 37.302 38.000 -0.917 0.000 1.051 6 I HN -0.051 nan 8.210 nan 0.000 0.409 7 L N -0.828 120.261 121.223 -0.223 0.000 2.093 7 L HA -0.234 4.105 4.340 -0.002 0.000 0.208 7 L C 2.608 179.445 176.870 -0.055 0.000 1.085 7 L CA 1.258 56.021 54.840 -0.129 0.000 0.755 7 L CB -0.664 41.347 42.059 -0.079 0.000 0.904 7 L HN 0.228 nan 8.230 nan 0.000 0.435 8 Y N 1.252 121.476 120.300 -0.127 0.000 2.114 8 Y HA -0.290 4.259 4.550 -0.002 0.000 0.284 8 Y C 2.493 178.334 175.900 -0.098 0.000 1.143 8 Y CA 1.808 59.853 58.100 -0.091 0.000 1.135 8 Y CB -0.292 38.125 38.460 -0.072 0.000 0.980 8 Y HN 0.223 nan 8.280 nan 0.000 0.499 9 N N 0.639 119.248 118.700 -0.152 0.000 2.104 9 N HA -0.211 4.529 4.740 -0.002 0.000 0.190 9 N C 2.021 177.403 175.510 -0.213 0.000 1.024 9 N CA 2.018 54.927 53.050 -0.235 0.000 0.853 9 N CB -0.592 37.772 38.487 -0.205 0.000 1.008 9 N HN 0.466 nan 8.380 nan 0.000 0.424 10 I N 0.877 121.343 120.570 -0.173 0.000 2.127 10 I HA -0.257 3.912 4.170 -0.002 0.000 0.241 10 I C 2.636 178.686 176.117 -0.111 0.000 1.075 10 I CA 1.046 62.280 61.300 -0.110 0.000 1.334 10 I CB -0.188 37.761 38.000 -0.085 0.000 1.040 10 I HN 0.091 nan 8.210 nan 0.000 0.405 11 R N 0.497 120.917 120.500 -0.133 0.000 2.105 11 R HA -0.201 4.138 4.340 -0.002 0.000 0.239 11 R C 2.292 178.494 176.300 -0.163 0.000 1.135 11 R CA 1.356 57.384 56.100 -0.121 0.000 0.967 11 R CB -0.003 30.237 30.300 -0.100 0.000 0.861 11 R HN 0.358 nan 8.270 nan 0.000 0.442 12 Q N -0.890 118.742 119.800 -0.281 0.000 2.297 12 Q HA -0.058 4.281 4.340 -0.002 0.000 0.204 12 Q C 1.536 177.439 176.000 -0.162 0.000 0.962 12 Q CA 1.876 57.513 55.803 -0.277 0.000 0.879 12 Q CB 0.613 29.059 28.738 -0.487 0.000 0.947 12 Q HN 0.573 nan 8.270 nan 0.000 0.462 13 T N -4.844 109.633 114.554 -0.129 0.000 2.986 13 T HA 0.149 4.498 4.350 -0.002 0.000 0.264 13 T C 0.792 175.470 174.700 -0.036 0.000 0.964 13 T CA -0.028 62.026 62.100 -0.076 0.000 0.895 13 T CB 0.271 69.095 68.868 -0.073 0.000 1.163 13 T HN -0.000 nan 8.240 nan 0.000 0.517 14 S N 1.608 117.291 115.700 -0.029 0.000 2.510 14 S HA 0.377 4.846 4.470 -0.002 0.000 0.279 14 S C -0.107 174.507 174.600 0.024 0.000 1.284 14 S CA -0.587 57.622 58.200 0.015 0.000 1.059 14 S CB 0.107 63.324 63.200 0.029 0.000 0.901 14 S HN 0.439 nan 8.310 nan 0.000 0.491 15 R N 5.242 125.769 120.500 0.044 0.000 2.346 15 R HA 0.307 4.646 4.340 -0.002 0.000 0.309 15 R C -1.963 174.403 176.300 0.109 0.000 1.119 15 R CA -1.864 54.266 56.100 0.050 0.000 1.112 15 R CB 0.922 31.237 30.300 0.026 0.000 1.132 15 R HN 0.494 nan 8.270 nan 0.000 0.538 16 P HA -0.098 nan 4.420 nan 0.000 0.230 16 P C -0.091 177.361 177.300 0.253 0.000 1.158 16 P CA 0.967 64.175 63.100 0.179 0.000 0.769 16 P CB 0.391 32.142 31.700 0.086 0.000 0.807 17 D N -1.204 119.315 120.400 0.199 0.000 2.349 17 D HA 0.063 4.702 4.640 -0.002 0.000 0.214 17 D C 0.099 176.547 176.300 0.246 0.000 1.063 17 D CA 0.337 54.471 54.000 0.225 0.000 0.847 17 D CB 0.807 41.680 40.800 0.122 0.000 0.933 17 D HN 0.056 nan 8.370 nan 0.000 0.513 18 V N 2.555 122.561 119.914 0.154 0.000 2.350 18 V HA 0.217 4.336 4.120 -0.002 0.000 0.276 18 V C 0.488 176.316 176.094 -0.443 0.000 1.028 18 V CA -0.897 61.372 62.300 -0.053 0.000 0.860 18 V CB 1.995 33.785 31.823 -0.055 0.000 0.990 18 V HN 0.029 nan 8.190 nan 0.000 0.453 19 I N 8.141 128.326 120.570 -0.641 0.000 2.683 19 I HA 0.197 4.366 4.170 -0.002 0.000 0.286 19 I C -1.557 174.049 176.117 -0.852 0.000 1.175 19 I CA -1.323 59.190 61.300 -1.312 0.000 1.429 19 I CB 1.503 38.993 38.000 -0.850 0.000 1.371 19 I HN 0.484 nan 8.210 nan 0.000 0.569 20 P HA 0.122 nan 4.420 nan 0.000 0.220 20 P C -0.645 176.470 177.300 -0.309 0.000 1.806 20 P CA -0.355 62.491 63.100 -0.423 0.000 0.976 20 P CB -0.817 30.727 31.700 -0.261 0.000 1.952 21 T N -0.884 113.494 114.554 -0.294 0.000 2.913 21 T HA 0.330 4.679 4.350 -0.002 0.000 0.297 21 T C 0.080 174.707 174.700 -0.122 0.000 1.029 21 T CA -0.503 61.480 62.100 -0.194 0.000 1.104 21 T CB 1.101 69.862 68.868 -0.178 0.000 0.964 21 T HN 0.223 nan 8.240 nan 0.000 0.532 22 Q N 0.501 120.251 119.800 -0.084 0.000 2.375 22 Q HA 0.455 4.794 4.340 -0.002 0.000 0.271 22 Q C 0.000 175.976 176.000 -0.040 0.000 1.074 22 Q CA -1.115 54.655 55.803 -0.055 0.000 0.808 22 Q CB 2.135 30.849 28.738 -0.041 0.000 1.327 22 Q HN 0.673 nan 8.270 nan 0.000 0.441 23 R N 1.364 121.845 120.500 -0.032 0.000 3.804 23 R HA -0.274 4.065 4.340 -0.002 0.000 0.286 23 R C -0.703 175.584 176.300 -0.021 0.000 1.192 23 R CA 1.134 57.221 56.100 -0.022 0.000 0.801 23 R CB -1.190 29.101 30.300 -0.016 0.000 1.180 23 R HN 0.968 nan 8.270 nan 0.000 0.509 24 D N -0.837 119.545 120.400 -0.030 0.000 2.911 24 D HA -0.182 4.457 4.640 -0.002 0.000 0.227 24 D C -0.431 175.856 176.300 -0.021 0.000 1.164 24 D CA 1.577 55.562 54.000 -0.026 0.000 0.782 24 D CB -0.194 40.598 40.800 -0.013 0.000 1.094 24 D HN 0.452 nan 8.370 nan 0.000 0.425 25 R N 0.374 120.858 120.500 -0.027 0.000 2.536 25 R HA 0.545 4.884 4.340 -0.002 0.000 0.279 25 R C -2.157 174.122 176.300 -0.035 0.000 1.001 25 R CA -1.602 54.486 56.100 -0.020 0.000 1.027 25 R CB 0.612 30.904 30.300 -0.014 0.000 1.096 25 R HN 0.072 nan 8.270 nan 0.000 0.502 26 P HA 0.013 nan 4.420 nan 0.000 0.272 26 P C -0.254 177.022 177.300 -0.040 0.000 1.223 26 P CA -0.260 62.816 63.100 -0.040 0.000 0.784 26 P CB 0.561 32.256 31.700 -0.008 0.000 0.923 27 V N 1.918 121.788 119.914 -0.073 0.000 2.479 27 V HA 0.186 4.305 4.120 -0.002 0.000 0.281 27 V C 1.092 177.217 176.094 0.052 0.000 1.031 27 V CA -0.160 62.122 62.300 -0.030 0.000 1.038 27 V CB -0.047 31.712 31.823 -0.106 0.000 0.981 27 V HN 0.680 nan 8.190 nan 0.000 0.478 28 A N 6.069 128.943 122.820 0.089 0.000 2.376 28 A HA 0.541 4.860 4.320 -0.002 0.000 0.298 28 A C -0.238 177.458 177.584 0.188 0.000 1.271 28 A CA -0.243 51.862 52.037 0.113 0.000 0.926 28 A CB -0.011 19.044 19.000 0.092 0.000 1.141 28 A HN 0.677 nan 8.150 nan 0.000 0.539 29 V N 3.387 123.409 119.914 0.180 0.000 2.370 29 V HA 0.280 4.399 4.120 -0.002 0.000 0.283 29 V C 0.473 176.676 176.094 0.183 0.000 1.023 29 V CA -0.315 62.125 62.300 0.233 0.000 0.857 29 V CB 1.378 33.305 31.823 0.172 0.000 0.985 29 V HN 0.832 nan 8.190 nan 0.000 0.443 30 S N 4.021 119.842 115.700 0.201 0.000 2.499 30 S HA 0.614 5.083 4.470 -0.002 0.000 0.279 30 S C -0.238 174.448 174.600 0.143 0.000 1.219 30 S CA -0.443 57.843 58.200 0.144 0.000 1.062 30 S CB 1.385 64.658 63.200 0.122 0.000 0.978 30 S HN 0.495 nan 8.310 nan 0.000 0.489 31 V N 2.828 122.802 119.914 0.100 0.000 2.531 31 V HA 0.692 4.811 4.120 -0.002 0.000 0.301 31 V C -0.189 175.935 176.094 0.050 0.000 1.034 31 V CA -0.549 61.799 62.300 0.080 0.000 0.865 31 V CB 1.837 33.694 31.823 0.058 0.000 0.995 31 V HN 0.768 nan 8.190 nan 0.000 0.424 32 S N 4.912 120.640 115.700 0.047 0.000 2.619 32 S HA 0.696 5.165 4.470 -0.002 0.000 0.280 32 S C -1.077 173.519 174.600 -0.006 0.000 1.150 32 S CA -0.546 57.668 58.200 0.024 0.000 0.978 32 S CB 0.925 64.157 63.200 0.054 0.000 1.041 32 S HN 0.596 nan 8.310 nan 0.000 0.485 33 L N 4.640 125.798 121.223 -0.108 0.000 2.275 33 L HA 0.579 4.918 4.340 -0.002 0.000 0.288 33 L C -0.177 176.524 176.870 -0.282 0.000 1.046 33 L CA -0.830 53.845 54.840 -0.275 0.000 0.805 33 L CB 0.947 42.588 42.059 -0.696 0.000 1.193 33 L HN 0.394 nan 8.230 nan 0.000 0.426 34 K N 4.188 124.478 120.400 -0.184 0.000 2.367 34 K HA 0.416 4.735 4.320 -0.002 0.000 0.263 34 K C -0.729 175.716 176.600 -0.257 0.000 1.000 34 K CA -0.424 55.783 56.287 -0.134 0.000 0.891 34 K CB 1.118 33.597 32.500 -0.036 0.000 1.117 34 K HN 0.199 nan 8.250 nan 0.000 0.443 35 F N 3.155 123.124 119.950 0.032 0.000 2.456 35 F HA 0.099 4.625 4.527 -0.002 0.000 0.358 35 F C 1.699 177.600 175.800 0.168 0.000 1.095 35 F CA -0.283 57.786 58.000 0.114 0.000 1.216 35 F CB 0.502 39.542 39.000 0.066 0.000 1.125 35 F HN 0.340 nan 8.300 nan 0.000 0.549 36 I N 0.998 121.709 120.570 0.235 0.000 3.445 36 I HA 0.125 4.294 4.170 -0.002 0.000 0.288 36 I C 0.389 176.396 176.117 -0.183 0.000 1.198 36 I CA 0.658 61.939 61.300 -0.032 0.000 1.417 36 I CB -0.446 37.443 38.000 -0.185 0.000 1.205 36 I HN 0.480 nan 8.210 nan 0.000 0.448 37 N N 0.212 118.929 118.700 0.028 0.000 2.598 37 N HA 0.466 5.205 4.740 -0.002 0.000 0.263 37 N C -1.510 174.128 175.510 0.213 0.000 1.254 37 N CA -0.335 52.658 53.050 -0.095 0.000 0.863 37 N CB 2.994 41.424 38.487 -0.095 0.000 1.586 37 N HN -0.153 nan 8.380 nan 0.000 0.491 38 I N 3.054 123.760 120.570 0.227 0.000 2.411 38 I HA 0.294 4.463 4.170 -0.002 0.000 0.284 38 I C 1.115 177.316 176.117 0.140 0.000 1.012 38 I CA -0.318 61.028 61.300 0.076 0.000 1.119 38 I CB 1.748 39.638 38.000 -0.182 0.000 1.261 38 I HN 0.430 nan 8.210 nan 0.000 0.448 39 L N 4.187 125.465 121.223 0.092 0.000 2.316 39 L HA 0.337 4.676 4.340 -0.002 0.000 0.207 39 L C 0.646 177.627 176.870 0.185 0.000 1.070 39 L CA 0.659 55.586 54.840 0.145 0.000 0.820 39 L CB 0.296 42.412 42.059 0.095 0.000 0.992 39 L HN 0.570 nan 8.230 nan 0.000 0.466 40 E N -0.405 119.859 120.200 0.107 0.000 2.335 40 E HA 0.493 4.842 4.350 -0.002 0.000 0.280 40 E C -1.760 174.869 176.600 0.048 0.000 0.918 40 E CA -0.311 56.166 56.400 0.129 0.000 0.765 40 E CB 3.054 32.814 29.700 0.100 0.000 1.218 40 E HN -0.275 nan 8.360 nan 0.000 0.425 41 V N 3.628 123.608 119.914 0.110 0.000 2.841 41 V HA 0.492 4.611 4.120 -0.002 0.000 0.310 41 V C -0.936 175.237 176.094 0.132 0.000 1.090 41 V CA -0.851 61.496 62.300 0.078 0.000 0.930 41 V CB 2.207 34.040 31.823 0.017 0.000 1.014 41 V HN 0.622 nan 8.190 nan 0.000 0.425 42 N N 2.663 121.425 118.700 0.102 0.000 2.549 42 N HA 0.267 5.006 4.740 -0.002 0.000 0.281 42 N C 0.405 175.960 175.510 0.076 0.000 1.084 42 N CA -0.303 52.801 53.050 0.089 0.000 0.862 42 N CB 2.257 40.787 38.487 0.072 0.000 1.333 42 N HN 0.821 nan 8.380 nan 0.000 0.523 43 E N 3.257 123.500 120.200 0.072 0.000 2.274 43 E HA -0.019 4.330 4.350 -0.002 0.000 0.194 43 E C 1.326 177.950 176.600 0.040 0.000 0.996 43 E CA 0.545 56.976 56.400 0.051 0.000 0.840 43 E CB 0.380 30.105 29.700 0.042 0.000 0.772 43 E HN 0.575 nan 8.360 nan 0.000 0.491 44 I N 0.785 121.380 120.570 0.042 0.000 2.233 44 I HA -0.174 3.995 4.170 -0.002 0.000 0.243 44 I C 2.630 178.768 176.117 0.035 0.000 1.093 44 I CA 1.591 62.912 61.300 0.034 0.000 1.380 44 I CB -1.574 36.445 38.000 0.032 0.000 1.067 44 I HN 0.186 nan 8.210 nan 0.000 0.413 45 T N -2.455 112.123 114.554 0.041 0.000 3.081 45 T HA 0.056 4.405 4.350 -0.002 0.000 0.255 45 T C 0.787 175.515 174.700 0.047 0.000 1.113 45 T CA -0.069 62.056 62.100 0.041 0.000 1.082 45 T CB -0.291 68.601 68.868 0.040 0.000 0.939 45 T HN 0.239 nan 8.240 nan 0.000 0.506 46 N N 2.161 120.893 118.700 0.052 0.000 2.727 46 N HA -0.123 4.616 4.740 -0.002 0.000 0.251 46 N C -1.087 174.468 175.510 0.076 0.000 1.040 46 N CA 0.799 53.886 53.050 0.061 0.000 0.712 46 N CB -1.167 37.352 38.487 0.053 0.000 0.912 46 N HN 0.765 nan 8.380 nan 0.000 0.545 47 E N -0.541 119.706 120.200 0.079 0.000 2.272 47 E HA 0.602 4.951 4.350 -0.002 0.000 0.269 47 E C -0.177 176.476 176.600 0.088 0.000 0.877 47 E CA -0.985 55.466 56.400 0.086 0.000 0.755 47 E CB 2.372 32.110 29.700 0.063 0.000 1.192 47 E HN 0.146 nan 8.360 nan 0.000 0.422 48 V N -0.763 119.218 119.914 0.111 0.000 2.823 48 V HA 0.625 4.744 4.120 -0.002 0.000 0.312 48 V C -0.921 175.242 176.094 0.115 0.000 1.072 48 V CA -0.827 61.519 62.300 0.075 0.000 0.937 48 V CB 2.118 33.942 31.823 0.001 0.000 1.013 48 V HN 0.599 nan 8.190 nan 0.000 0.430 49 D N 2.098 122.539 120.400 0.068 0.000 2.425 49 D HA 0.653 5.292 4.640 -0.002 0.000 0.240 49 D C -1.211 175.157 176.300 0.114 0.000 1.080 49 D CA -0.061 53.994 54.000 0.092 0.000 0.836 49 D CB 1.820 42.656 40.800 0.059 0.000 1.125 49 D HN 0.694 nan 8.370 nan 0.000 0.525 50 V N 4.057 124.111 119.914 0.234 0.000 2.841 50 V HA 0.534 4.653 4.120 -0.002 0.000 0.310 50 V C -1.086 175.229 176.094 0.369 0.000 1.090 50 V CA -0.565 61.921 62.300 0.309 0.000 0.930 50 V CB 2.298 34.348 31.823 0.379 0.000 1.014 50 V HN 0.328 nan 8.190 nan 0.000 0.425 51 V N 7.149 127.246 119.914 0.304 0.000 2.417 51 V HA 0.681 4.800 4.120 -0.002 0.000 0.291 51 V C -0.559 175.687 176.094 0.253 0.000 1.024 51 V CA -0.406 61.996 62.300 0.170 0.000 0.861 51 V CB 1.135 33.002 31.823 0.073 0.000 0.985 51 V HN 0.812 nan 8.190 nan 0.000 0.436 52 F N 1.868 121.854 119.950 0.061 0.000 2.631 52 F HA 0.757 5.283 4.527 -0.002 0.000 0.308 52 F C -1.546 174.293 175.800 0.066 0.000 1.097 52 F CA -1.484 56.461 58.000 -0.091 0.000 0.952 52 F CB 1.233 40.020 39.000 -0.356 0.000 1.307 52 F HN 0.316 nan 8.300 nan 0.000 0.450 53 W N 2.743 124.019 121.300 -0.041 0.000 2.358 53 W HA 0.385 5.044 4.660 -0.001 0.000 0.307 53 W C 0.023 176.540 176.519 -0.004 0.000 1.203 53 W CA -0.836 56.440 57.345 -0.115 0.000 1.279 53 W CB 0.946 30.315 29.460 -0.152 0.000 1.264 53 W HN 0.711 nan 8.180 nan 0.000 0.474 54 Q N 2.896 122.798 119.800 0.170 0.000 2.678 54 Q HA 0.028 4.367 4.340 -0.002 0.000 0.222 54 Q C 0.299 176.319 176.000 0.032 0.000 1.281 54 Q CA -0.078 55.822 55.803 0.161 0.000 0.994 54 Q CB 0.279 29.116 28.738 0.165 0.000 1.452 54 Q HN 0.399 nan 8.270 nan 0.000 0.570 55 Q N 2.353 122.197 119.800 0.073 0.000 2.286 55 Q HA 0.101 4.440 4.340 -0.002 0.000 0.265 55 Q C -1.107 174.945 176.000 0.086 0.000 1.080 55 Q CA 0.437 56.270 55.803 0.050 0.000 0.906 55 Q CB 0.624 29.411 28.738 0.082 0.000 1.227 55 Q HN 0.409 nan 8.270 nan 0.000 0.409 56 T N 3.435 118.062 114.554 0.122 0.000 2.841 56 T HA 0.463 4.812 4.350 -0.002 0.000 0.285 56 T C -0.614 174.278 174.700 0.319 0.000 0.991 56 T CA -0.722 61.540 62.100 0.270 0.000 0.966 56 T CB 1.526 70.628 68.868 0.390 0.000 0.962 56 T HN 0.660 nan 8.240 nan 0.000 0.438 57 T N 0.459 115.207 114.554 0.323 0.000 2.900 57 T HA 0.857 5.206 4.350 -0.002 0.000 0.295 57 T C -1.213 173.733 174.700 0.410 0.000 1.044 57 T CA -0.990 61.223 62.100 0.188 0.000 0.995 57 T CB 1.620 70.518 68.868 0.049 0.000 1.072 57 T HN 0.906 nan 8.240 nan 0.000 0.473 58 W N 0.242 121.604 121.300 0.104 0.000 2.937 58 W HA 0.755 5.414 4.660 -0.002 0.000 0.360 58 W C -1.349 175.225 176.519 0.091 0.000 1.215 58 W CA -0.996 56.417 57.345 0.114 0.000 1.183 58 W CB 0.819 30.397 29.460 0.196 0.000 1.458 58 W HN 0.763 nan 8.180 nan 0.000 0.574 59 S N 1.102 116.949 115.700 0.246 0.000 2.475 59 S HA 0.442 4.911 4.470 -0.002 0.000 0.298 59 S C -1.510 173.228 174.600 0.229 0.000 1.119 59 S CA -0.359 57.901 58.200 0.101 0.000 1.085 59 S CB 1.022 64.260 63.200 0.063 0.000 1.028 59 S HN 0.503 nan 8.310 nan 0.000 0.489 60 D N 3.010 123.490 120.400 0.133 0.000 2.389 60 D HA 0.321 4.960 4.640 -0.002 0.000 0.256 60 D C 0.733 177.067 176.300 0.056 0.000 1.239 60 D CA -0.440 53.648 54.000 0.146 0.000 0.925 60 D CB 0.772 41.735 40.800 0.272 0.000 1.145 60 D HN 0.622 nan 8.370 nan 0.000 0.542 61 R N 0.707 121.220 120.500 0.022 0.000 2.316 61 R HA -0.025 4.314 4.340 -0.002 0.000 0.202 61 R C 1.667 177.974 176.300 0.011 0.000 1.029 61 R CA 1.026 57.126 56.100 0.000 0.000 1.018 61 R CB -0.004 30.287 30.300 -0.015 0.000 0.888 61 R HN 0.414 nan 8.270 nan 0.000 0.471 62 T N -1.657 112.909 114.554 0.020 0.000 3.113 62 T HA 0.031 4.380 4.350 -0.002 0.000 0.263 62 T C 1.691 176.420 174.700 0.048 0.000 1.143 62 T CA 0.594 62.708 62.100 0.023 0.000 1.090 62 T CB -0.031 68.843 68.868 0.010 0.000 0.922 62 T HN 0.160 nan 8.240 nan 0.000 0.521 63 L N 0.376 121.643 121.223 0.074 0.000 2.529 63 L HA 0.437 4.776 4.340 -0.002 0.000 0.223 63 L C 1.781 178.769 176.870 0.198 0.000 1.113 63 L CA -0.268 54.648 54.840 0.127 0.000 0.861 63 L CB -0.548 41.592 42.059 0.134 0.000 1.012 63 L HN 0.299 nan 8.230 nan 0.000 0.461 64 A N 0.707 123.580 122.820 0.087 0.000 2.483 64 A HA 0.226 4.545 4.320 -0.002 0.000 0.238 64 A C -0.775 176.900 177.584 0.151 0.000 1.070 64 A CA 0.038 52.078 52.037 0.006 0.000 0.770 64 A CB -0.130 18.827 19.000 -0.072 0.000 1.008 64 A HN 0.410 nan 8.150 nan 0.000 0.497 65 W N 1.146 122.413 121.300 -0.055 0.000 3.062 65 W HA 0.550 5.209 4.660 -0.002 0.000 0.336 65 W C -0.696 175.837 176.519 0.023 0.000 1.224 65 W CA -1.116 56.186 57.345 -0.072 0.000 1.159 65 W CB 0.964 30.311 29.460 -0.189 0.000 1.454 65 W HN 0.525 nan 8.180 nan 0.000 0.569 66 N N 1.592 120.469 118.700 0.295 0.000 2.416 66 N HA 0.067 4.806 4.740 -0.002 0.000 0.265 66 N C 0.293 176.020 175.510 0.363 0.000 1.195 66 N CA 0.649 53.850 53.050 0.252 0.000 0.943 66 N CB 1.000 39.691 38.487 0.339 0.000 1.115 66 N HN 0.575 nan 8.380 nan 0.000 0.481 67 S N 0.784 116.536 115.700 0.087 0.000 2.574 67 S HA 0.016 4.485 4.470 -0.002 0.000 0.242 67 S C 1.470 176.103 174.600 0.055 0.000 0.982 67 S CA -0.198 58.097 58.200 0.159 0.000 0.977 67 S CB -0.288 62.908 63.200 -0.007 0.000 0.814 67 S HN 0.464 nan 8.310 nan 0.000 0.464 68 S N 1.476 117.175 115.700 -0.002 0.000 2.399 68 S HA -0.119 4.350 4.470 -0.002 0.000 0.231 68 S C 0.922 175.233 174.600 -0.481 0.000 1.022 68 S CA 0.692 58.757 58.200 -0.225 0.000 0.983 68 S CB -0.698 62.364 63.200 -0.229 0.000 0.803 68 S HN 0.792 nan 8.310 nan 0.000 0.480 69 H N 0.287 119.399 119.070 0.070 0.000 2.637 69 H HA 0.543 5.098 4.556 -0.002 0.000 0.245 69 H C -0.592 174.783 175.328 0.079 0.000 1.190 69 H CA -0.240 55.836 56.048 0.047 0.000 0.934 69 H CB 0.469 30.231 29.762 -0.002 0.000 1.950 69 H HN 0.280 nan 8.280 nan 0.000 0.614 70 S N 1.115 116.946 115.700 0.218 0.000 2.627 70 S HA 0.421 4.890 4.470 -0.002 0.000 0.283 70 S C -2.650 172.114 174.600 0.273 0.000 1.127 70 S CA -1.283 57.082 58.200 0.275 0.000 0.863 70 S CB 2.591 66.064 63.200 0.456 0.000 1.121 70 S HN -0.004 nan 8.310 nan 0.000 0.479 71 P HA 0.076 nan 4.420 nan 0.000 0.265 71 P C -0.077 177.476 177.300 0.423 0.000 1.187 71 P CA 0.207 63.455 63.100 0.247 0.000 0.766 71 P CB 0.290 32.096 31.700 0.177 0.000 0.820 72 D N 1.599 122.168 120.400 0.281 0.000 2.363 72 D HA 0.001 4.640 4.640 -0.002 0.000 0.214 72 D C -0.075 176.364 176.300 0.232 0.000 1.093 72 D CA 0.411 54.533 54.000 0.202 0.000 0.837 72 D CB 0.351 41.154 40.800 0.005 0.000 0.948 72 D HN 0.397 nan 8.370 nan 0.000 0.507 73 Q N -0.107 119.908 119.800 0.360 0.000 2.340 73 Q HA 0.523 4.862 4.340 -0.002 0.000 0.276 73 Q C -1.267 174.879 176.000 0.244 0.000 1.048 73 Q CA -1.007 54.969 55.803 0.288 0.000 0.832 73 Q CB 3.291 32.101 28.738 0.120 0.000 1.373 73 Q HN 0.091 nan 8.270 nan 0.000 0.409 74 V N -1.891 118.144 119.914 0.202 0.000 3.114 74 V HA 0.729 4.848 4.120 -0.002 0.000 0.308 74 V C -0.658 175.459 176.094 0.039 0.000 1.168 74 V CA -0.835 61.503 62.300 0.064 0.000 1.015 74 V CB 2.179 33.973 31.823 -0.048 0.000 1.050 74 V HN 0.663 nan 8.190 nan 0.000 0.433 75 S N 1.230 116.933 115.700 0.006 0.000 2.480 75 S HA 0.803 5.272 4.470 -0.002 0.000 0.286 75 S C -0.410 174.180 174.600 -0.018 0.000 1.180 75 S CA -0.502 57.696 58.200 -0.004 0.000 1.075 75 S CB 1.342 64.536 63.200 -0.009 0.000 0.996 75 S HN 0.808 nan 8.310 nan 0.000 0.487 76 V N 5.083 124.985 119.914 -0.021 0.000 2.656 76 V HA 0.427 4.546 4.120 -0.002 0.000 0.307 76 V C -2.479 173.590 176.094 -0.041 0.000 1.051 76 V CA -2.413 59.869 62.300 -0.030 0.000 0.893 76 V CB 1.771 33.581 31.823 -0.022 0.000 0.999 76 V HN 0.593 nan 8.190 nan 0.000 0.426 77 P HA 0.141 nan 4.420 nan 0.000 0.265 77 P C 1.159 178.408 177.300 -0.084 0.000 1.193 77 P CA 0.050 63.117 63.100 -0.056 0.000 0.765 77 P CB 0.416 32.090 31.700 -0.042 0.000 0.823 78 I N 0.925 121.407 120.570 -0.147 0.000 2.567 78 I HA -0.209 3.960 4.170 -0.002 0.000 0.257 78 I C 1.707 177.752 176.117 -0.120 0.000 1.184 78 I CA 1.778 62.954 61.300 -0.206 0.000 1.451 78 I CB -0.859 36.874 38.000 -0.444 0.000 1.089 78 I HN 0.254 nan 8.210 nan 0.000 0.441 79 S N 0.517 116.165 115.700 -0.086 0.000 2.469 79 S HA -0.073 4.396 4.470 -0.002 0.000 0.238 79 S C 1.767 176.349 174.600 -0.030 0.000 0.998 79 S CA 1.265 59.432 58.200 -0.054 0.000 0.957 79 S CB -0.583 62.591 63.200 -0.043 0.000 0.764 79 S HN 0.545 nan 8.310 nan 0.000 0.514 80 S N 0.681 116.365 115.700 -0.027 0.000 2.556 80 S HA 0.465 4.934 4.470 -0.002 0.000 0.216 80 S C 0.179 174.795 174.600 0.025 0.000 0.970 80 S CA -0.332 57.864 58.200 -0.008 0.000 0.912 80 S CB -0.121 63.066 63.200 -0.020 0.000 0.790 80 S HN 0.435 nan 8.310 nan 0.000 0.504 81 L N -0.044 121.203 121.223 0.039 0.000 2.341 81 L HA 0.534 4.873 4.340 -0.002 0.000 0.267 81 L C -0.718 176.250 176.870 0.163 0.000 1.009 81 L CA -1.029 53.887 54.840 0.126 0.000 0.819 81 L CB 1.279 43.426 42.059 0.147 0.000 1.323 81 L HN 0.313 nan 8.230 nan 0.000 0.425 82 W N 3.349 124.694 121.300 0.075 0.000 2.303 82 W HA 0.463 5.122 4.660 -0.002 0.000 0.318 82 W C -0.444 176.078 176.519 0.006 0.000 1.362 82 W CA -0.314 57.044 57.345 0.022 0.000 1.234 82 W CB 0.789 30.250 29.460 0.002 0.000 1.248 82 W HN 0.226 nan 8.180 nan 0.000 0.546 83 V N 6.237 125.625 119.914 -0.877 0.000 2.680 83 V HA 0.650 4.769 4.120 -0.002 0.000 0.309 83 V C -2.188 172.778 176.094 -1.879 0.000 1.052 83 V CA -2.957 58.642 62.300 -1.168 0.000 0.908 83 V CB 1.395 32.911 31.823 -0.512 0.000 1.001 83 V HN 0.566 nan 8.190 nan 0.000 0.431 84 P HA 0.099 nan 4.420 nan 0.000 0.265 84 P C -0.392 176.594 177.300 -0.524 0.000 1.193 84 P CA 0.309 62.703 63.100 -1.178 0.000 0.765 84 P CB 0.505 31.782 31.700 -0.705 0.000 0.823 85 D N 3.753 124.022 120.400 -0.219 0.000 2.885 85 D HA 0.047 4.686 4.640 -0.002 0.000 0.234 85 D C 0.137 176.489 176.300 0.086 0.000 1.129 85 D CA -0.001 53.984 54.000 -0.025 0.000 0.991 85 D CB -0.685 40.181 40.800 0.111 0.000 1.137 85 D HN 0.280 nan 8.370 nan 0.000 0.459 86 L N 0.378 121.618 121.223 0.028 0.000 2.397 86 L HA 0.537 4.876 4.340 -0.002 0.000 0.271 86 L C 0.485 177.423 176.870 0.114 0.000 1.148 86 L CA -0.575 54.322 54.840 0.095 0.000 0.825 86 L CB 1.109 43.201 42.059 0.055 0.000 1.117 86 L HN 0.308 nan 8.230 nan 0.000 0.456 87 A N 2.252 125.180 122.820 0.181 0.000 2.488 87 A HA 0.746 5.065 4.320 -0.002 0.000 0.298 87 A C -0.623 177.073 177.584 0.186 0.000 1.044 87 A CA -0.547 51.581 52.037 0.151 0.000 0.693 87 A CB 1.522 20.573 19.000 0.084 0.000 1.272 87 A HN 0.733 nan 8.150 nan 0.000 0.402 88 A N 1.422 124.346 122.820 0.173 0.000 2.404 88 A HA 0.510 4.829 4.320 -0.002 0.000 0.273 88 A C 0.269 178.046 177.584 0.322 0.000 1.144 88 A CA -0.232 51.931 52.037 0.210 0.000 0.806 88 A CB -0.313 18.950 19.000 0.438 0.000 1.080 88 A HN 0.826 nan 8.150 nan 0.000 0.509 89 Y N 2.049 122.485 120.300 0.226 0.000 2.293 89 Y HA -0.142 4.407 4.550 -0.002 0.000 0.291 89 Y C 1.913 177.932 175.900 0.198 0.000 1.137 89 Y CA 1.683 59.928 58.100 0.241 0.000 1.202 89 Y CB -0.318 38.286 38.460 0.239 0.000 0.990 89 Y HN 0.845 nan 8.280 nan 0.000 0.537 90 N N 0.098 119.023 118.700 0.376 0.000 2.235 90 N HA 0.209 4.948 4.740 -0.002 0.000 0.209 90 N C 0.216 175.911 175.510 0.307 0.000 1.122 90 N CA 0.298 53.531 53.050 0.306 0.000 0.845 90 N CB -0.259 38.391 38.487 0.271 0.000 1.004 90 N HN 0.023 nan 8.380 nan 0.000 0.499 91 A N 1.316 124.281 122.820 0.241 0.000 2.511 91 A HA 0.353 4.672 4.320 -0.002 0.000 0.242 91 A C 1.150 178.679 177.584 -0.091 0.000 1.069 91 A CA -0.420 51.551 52.037 -0.110 0.000 0.763 91 A CB -0.175 18.721 19.000 -0.172 0.000 1.001 91 A HN 0.517 nan 8.150 nan 0.000 0.498 92 I N 0.152 120.624 120.570 -0.162 0.000 4.081 92 I HA 0.303 4.472 4.170 -0.002 0.000 0.333 92 I C 0.360 176.406 176.117 -0.118 0.000 1.413 92 I CA 0.239 61.483 61.300 -0.092 0.000 1.110 92 I CB -0.075 37.903 38.000 -0.038 0.000 1.082 92 I HN 0.463 nan 8.210 nan 0.000 0.402 93 S N -0.044 115.548 115.700 -0.179 0.000 2.588 93 S HA 0.500 4.969 4.470 -0.002 0.000 0.275 93 S C -0.632 173.874 174.600 -0.156 0.000 1.130 93 S CA -0.904 57.208 58.200 -0.147 0.000 0.855 93 S CB 1.976 65.092 63.200 -0.140 0.000 1.116 93 S HN 0.150 nan 8.310 nan 0.000 0.472 94 K N 1.869 122.198 120.400 -0.118 0.000 2.448 94 K HA 0.243 4.562 4.320 -0.002 0.000 0.278 94 K C -2.382 174.156 176.600 -0.104 0.000 1.009 94 K CA -1.422 54.800 56.287 -0.108 0.000 0.995 94 K CB 0.083 32.531 32.500 -0.086 0.000 0.917 94 K HN 0.482 nan 8.250 nan 0.000 0.481 95 P HA -0.027 nan 4.420 nan 0.000 0.266 95 P C -0.859 176.394 177.300 -0.078 0.000 1.215 95 P CA 0.279 63.334 63.100 -0.075 0.000 0.763 95 P CB 0.381 32.058 31.700 -0.037 0.000 0.806 96 E N 3.368 123.515 120.200 -0.089 0.000 2.044 96 E HA 0.228 4.577 4.350 -0.002 0.000 0.282 96 E C -0.761 175.785 176.600 -0.090 0.000 1.031 96 E CA -0.712 55.642 56.400 -0.075 0.000 0.824 96 E CB 0.494 30.156 29.700 -0.064 0.000 1.076 96 E HN 0.134 nan 8.360 nan 0.000 0.395 97 V N 7.021 126.892 119.914 -0.072 0.000 2.455 97 V HA 0.016 4.135 4.120 -0.002 0.000 0.273 97 V C 1.209 177.266 176.094 -0.061 0.000 1.045 97 V CA 0.129 62.384 62.300 -0.075 0.000 0.976 97 V CB 0.991 32.794 31.823 -0.034 0.000 0.993 97 V HN 0.819 nan 8.190 nan 0.000 0.475 98 L N 4.014 125.192 121.223 -0.074 0.000 2.529 98 L HA 0.132 4.471 4.340 -0.002 0.000 0.223 98 L C 1.067 177.910 176.870 -0.046 0.000 1.113 98 L CA 0.378 55.188 54.840 -0.051 0.000 0.861 98 L CB -0.043 41.992 42.059 -0.040 0.000 1.012 98 L HN 0.825 nan 8.230 nan 0.000 0.461 99 T N -3.353 111.165 114.554 -0.060 0.000 2.942 99 T HA 0.541 4.890 4.350 -0.002 0.000 0.289 99 T C -2.634 172.047 174.700 -0.032 0.000 1.044 99 T CA -2.148 59.914 62.100 -0.064 0.000 1.023 99 T CB 1.299 70.092 68.868 -0.124 0.000 1.123 99 T HN -0.280 nan 8.240 nan 0.000 0.512 100 P HA 0.138 nan 4.420 nan 0.000 0.262 100 P C -0.449 176.873 177.300 0.037 0.000 1.182 100 P CA -0.030 63.067 63.100 -0.005 0.000 0.761 100 P CB 0.146 31.836 31.700 -0.017 0.000 0.795 101 Q N 2.257 122.083 119.800 0.044 0.000 3.181 101 Q HA 0.253 4.592 4.340 -0.002 0.000 0.293 101 Q C -0.425 175.587 176.000 0.020 0.000 1.406 101 Q CA 0.011 55.864 55.803 0.083 0.000 1.026 101 Q CB -0.312 28.448 28.738 0.036 0.000 1.630 101 Q HN 0.415 nan 8.270 nan 0.000 0.553 102 L N 0.247 121.510 121.223 0.066 0.000 2.362 102 L HA 0.832 5.171 4.340 -0.002 0.000 0.271 102 L C -0.388 176.521 176.870 0.065 0.000 1.002 102 L CA -1.011 53.836 54.840 0.012 0.000 0.818 102 L CB 1.794 43.856 42.059 0.005 0.000 1.298 102 L HN 0.257 nan 8.230 nan 0.000 0.420 103 A N 2.027 124.841 122.820 -0.011 0.000 2.350 103 A HA 0.852 5.171 4.320 -0.002 0.000 0.318 103 A C -0.901 176.681 177.584 -0.004 0.000 1.132 103 A CA -0.636 51.422 52.037 0.035 0.000 0.811 103 A CB 1.674 20.641 19.000 -0.055 0.000 1.313 103 A HN 0.666 nan 8.150 nan 0.000 0.454 104 R N 0.023 120.512 120.500 -0.019 0.000 2.346 104 R HA 0.593 4.932 4.340 -0.002 0.000 0.311 104 R C -1.560 174.711 176.300 -0.048 0.000 0.983 104 R CA -0.073 56.012 56.100 -0.024 0.000 0.880 104 R CB 1.120 31.402 30.300 -0.029 0.000 1.100 104 R HN 0.444 nan 8.270 nan 0.000 0.453 105 V N 5.398 125.323 119.914 0.018 0.000 2.487 105 V HA 0.422 4.541 4.120 -0.002 0.000 0.298 105 V C -0.412 175.757 176.094 0.124 0.000 1.028 105 V CA -0.892 61.436 62.300 0.047 0.000 0.860 105 V CB 1.848 33.751 31.823 0.132 0.000 0.991 105 V HN 0.517 nan 8.190 nan 0.000 0.427 106 V N 3.632 123.530 119.914 -0.026 0.000 2.743 106 V HA 0.240 4.359 4.120 -0.002 0.000 0.301 106 V C 1.532 177.344 176.094 -0.469 0.000 1.057 106 V CA 0.339 62.554 62.300 -0.141 0.000 1.006 106 V CB 1.806 33.541 31.823 -0.147 0.000 1.024 106 V HN 1.056 nan 8.190 nan 0.000 0.473 107 S N 1.243 116.390 115.700 -0.920 0.000 2.493 107 S HA -0.175 4.294 4.470 -0.002 0.000 0.243 107 S C 1.067 175.163 174.600 -0.841 0.000 0.991 107 S CA 1.275 58.441 58.200 -1.724 0.000 0.957 107 S CB -0.513 61.659 63.200 -1.714 0.000 0.756 107 S HN 0.970 nan 8.310 nan 0.000 0.521 108 D N -0.048 120.073 120.400 -0.465 0.000 2.339 108 D HA 0.283 4.922 4.640 -0.002 0.000 0.217 108 D C 1.378 177.565 176.300 -0.189 0.000 1.050 108 D CA 0.526 54.363 54.000 -0.273 0.000 0.856 108 D CB -0.557 40.130 40.800 -0.189 0.000 0.922 108 D HN 0.569 nan 8.370 nan 0.000 0.518 109 G N -0.152 108.530 108.800 -0.197 0.000 2.176 109 G HA2 -0.274 3.685 3.960 -0.002 0.000 0.232 109 G HA3 -0.274 3.685 3.960 -0.002 0.000 0.232 109 G C -0.056 174.779 174.900 -0.108 0.000 0.986 109 G CA -0.124 44.919 45.100 -0.096 0.000 0.643 109 G HN 0.376 nan 8.290 nan 0.000 0.522 110 E N 0.361 120.474 120.200 -0.146 0.000 2.344 110 E HA 0.499 4.848 4.350 -0.002 0.000 0.270 110 E C 0.320 176.758 176.600 -0.270 0.000 1.021 110 E CA 0.054 56.342 56.400 -0.187 0.000 0.887 110 E CB 1.197 30.811 29.700 -0.143 0.000 0.997 110 E HN 0.341 nan 8.360 nan 0.000 0.429 111 V N 5.275 124.882 119.914 -0.513 0.000 2.495 111 V HA 0.416 4.535 4.120 -0.002 0.000 0.298 111 V C -0.584 175.122 176.094 -0.647 0.000 1.031 111 V CA -0.882 61.013 62.300 -0.676 0.000 0.871 111 V CB 1.278 32.422 31.823 -1.132 0.000 0.988 111 V HN 0.449 nan 8.190 nan 0.000 0.432 112 L N 5.454 126.464 121.223 -0.355 0.000 2.342 112 L HA 0.515 4.854 4.340 -0.002 0.000 0.276 112 L C -1.062 175.777 176.870 -0.051 0.000 0.997 112 L CA -0.344 54.387 54.840 -0.182 0.000 0.838 112 L CB 1.205 43.200 42.059 -0.105 0.000 1.224 112 L HN 0.622 nan 8.230 nan 0.000 0.416 113 Y N 4.628 124.858 120.300 -0.117 0.000 2.328 113 Y HA 0.649 5.198 4.550 -0.001 0.000 0.336 113 Y C -0.599 175.307 175.900 0.010 0.000 0.960 113 Y CA -1.591 56.505 58.100 -0.008 0.000 1.134 113 Y CB 1.894 40.447 38.460 0.155 0.000 1.166 113 Y HN 0.636 nan 8.280 nan 0.000 0.464 114 M N 10.444 129.844 119.600 -0.335 0.000 2.389 114 M HA 0.382 4.861 4.480 -0.002 0.000 0.206 114 M C -2.848 173.118 176.300 -0.555 0.000 0.976 114 M CA -1.828 53.222 55.300 -0.416 0.000 0.648 114 M CB 0.656 33.071 32.600 -0.308 0.000 1.474 114 M HN 0.360 nan 8.290 nan 0.000 0.398 115 P HA 0.062 nan 4.420 nan 0.000 0.268 115 P C -0.594 176.508 177.300 -0.329 0.000 1.205 115 P CA 0.114 62.914 63.100 -0.499 0.000 0.771 115 P CB 1.137 32.532 31.700 -0.507 0.000 0.858 116 S N 2.696 118.245 115.700 -0.251 0.000 2.489 116 S HA 0.408 4.877 4.470 -0.002 0.000 0.277 116 S C -0.112 174.371 174.600 -0.196 0.000 1.230 116 S CA -0.629 57.521 58.200 -0.082 0.000 1.053 116 S CB -0.650 62.579 63.200 0.048 0.000 0.955 116 S HN 0.248 nan 8.310 nan 0.000 0.488 117 I N 4.939 125.270 120.570 -0.399 0.000 2.433 117 I HA 0.452 4.621 4.170 -0.002 0.000 0.292 117 I C 0.231 176.061 176.117 -0.478 0.000 1.001 117 I CA -0.693 60.296 61.300 -0.518 0.000 1.119 117 I CB 1.794 39.337 38.000 -0.762 0.000 1.289 117 I HN 0.502 nan 8.210 nan 0.000 0.438 118 R N 6.075 126.441 120.500 -0.222 0.000 2.255 118 R HA 0.506 4.845 4.340 -0.002 0.000 0.326 118 R C -1.021 175.243 176.300 -0.060 0.000 0.986 118 R CA -0.294 55.750 56.100 -0.093 0.000 0.847 118 R CB 1.292 31.568 30.300 -0.041 0.000 1.111 118 R HN 0.693 nan 8.270 nan 0.000 0.452 119 Q N 3.154 122.981 119.800 0.044 0.000 2.418 119 Q HA 0.371 4.710 4.340 -0.002 0.000 0.282 119 Q C -1.329 174.555 176.000 -0.193 0.000 1.044 119 Q CA -0.896 54.847 55.803 -0.101 0.000 0.813 119 Q CB 2.155 30.833 28.738 -0.101 0.000 1.428 119 Q HN 0.563 nan 8.270 nan 0.000 0.402 120 R N 1.461 121.735 120.500 -0.377 0.000 2.474 120 R HA 0.607 4.946 4.340 -0.002 0.000 0.295 120 R C -1.117 174.850 176.300 -0.554 0.000 0.980 120 R CA -0.265 55.674 56.100 -0.268 0.000 0.934 120 R CB 1.069 31.297 30.300 -0.119 0.000 1.101 120 R HN 0.354 nan 8.270 nan 0.000 0.469 121 F N -0.536 119.442 119.950 0.046 0.000 2.576 121 F HA 0.294 4.820 4.527 -0.001 0.000 0.313 121 F C 0.271 176.093 175.800 0.036 0.000 1.078 121 F CA -0.847 57.178 58.000 0.042 0.000 0.921 121 F CB 2.302 41.322 39.000 0.033 0.000 1.232 121 F HN 0.306 nan 8.300 nan 0.000 0.459 122 S N 2.457 118.301 115.700 0.240 0.000 2.422 122 S HA 0.769 5.238 4.470 -0.002 0.000 0.308 122 S C -0.654 174.041 174.600 0.158 0.000 1.097 122 S CA -0.287 58.007 58.200 0.157 0.000 1.099 122 S CB -0.237 63.032 63.200 0.115 0.000 0.976 122 S HN 0.888 nan 8.310 nan 0.000 0.471 123 c N 2.380 121.054 118.600 0.123 0.000 3.284 123 c HA 0.598 5.167 4.570 -0.002 0.000 0.348 123 c C -0.775 173.359 174.090 0.073 0.000 1.448 123 c CA -1.016 55.366 56.329 0.088 0.000 1.223 123 c CB 0.438 42.987 42.510 0.065 0.000 1.588 123 c HN 0.641 nan 8.230 nan 0.000 0.451 124 D N 0.681 121.112 120.400 0.052 0.000 2.342 124 D HA 0.357 4.996 4.640 -0.002 0.000 0.260 124 D C 0.829 177.150 176.300 0.035 0.000 1.278 124 D CA 0.207 54.227 54.000 0.034 0.000 0.910 124 D CB 1.048 41.855 40.800 0.013 0.000 1.079 124 D HN 0.466 nan 8.370 nan 0.000 0.496 125 V N 2.578 122.511 119.914 0.032 0.000 3.660 125 V HA -0.008 4.111 4.120 -0.002 0.000 0.276 125 V C 1.010 177.075 176.094 -0.048 0.000 1.317 125 V CA 0.189 62.500 62.300 0.018 0.000 1.097 125 V CB -0.491 31.373 31.823 0.069 0.000 0.863 125 V HN 0.619 nan 8.190 nan 0.000 0.438 126 S N 1.339 117.017 115.700 -0.036 0.000 2.549 126 S HA 0.393 4.862 4.470 -0.002 0.000 0.286 126 S C 1.340 175.891 174.600 -0.082 0.000 1.314 126 S CA 0.543 58.718 58.200 -0.043 0.000 1.062 126 S CB 0.735 63.920 63.200 -0.026 0.000 0.865 126 S HN 1.361 nan 8.310 nan 0.000 0.498 127 G N 1.228 109.983 108.800 -0.076 0.000 2.179 127 G HA2 -0.304 3.655 3.960 -0.002 0.000 0.260 127 G HA3 -0.304 3.655 3.960 -0.002 0.000 0.260 127 G C 0.626 175.440 174.900 -0.143 0.000 0.977 127 G CA 0.222 45.265 45.100 -0.095 0.000 0.641 127 G HN 1.448 nan 8.290 nan 0.000 0.533 128 V N 0.506 120.317 119.914 -0.172 0.000 2.453 128 V HA -0.056 4.063 4.120 -0.002 0.000 0.252 128 V C 1.822 177.858 176.094 -0.096 0.000 1.068 128 V CA 3.029 65.185 62.300 -0.240 0.000 1.070 128 V CB -0.010 31.703 31.823 -0.183 0.000 0.664 128 V HN 0.432 nan 8.190 nan 0.000 0.461 129 D N -0.005 120.369 120.400 -0.042 0.000 2.491 129 D HA 0.154 4.793 4.640 -0.002 0.000 0.228 129 D C 0.485 176.766 176.300 -0.032 0.000 1.183 129 D CA 0.548 54.539 54.000 -0.016 0.000 0.827 129 D CB -0.189 40.614 40.800 0.005 0.000 0.989 129 D HN 0.726 nan 8.370 nan 0.000 0.494 130 T N -4.255 110.267 114.554 -0.053 0.000 2.940 130 T HA 0.338 4.687 4.350 -0.002 0.000 0.288 130 T C 1.148 175.816 174.700 -0.053 0.000 1.045 130 T CA -0.679 61.392 62.100 -0.048 0.000 1.018 130 T CB 1.737 70.574 68.868 -0.051 0.000 1.151 130 T HN -0.161 nan 8.240 nan 0.000 0.529 131 E N 0.265 120.439 120.200 -0.043 0.000 2.153 131 E HA -0.093 4.256 4.350 -0.002 0.000 0.194 131 E C 2.056 178.625 176.600 -0.051 0.000 0.988 131 E CA 0.993 57.369 56.400 -0.040 0.000 0.811 131 E CB -0.090 29.592 29.700 -0.031 0.000 0.746 131 E HN 0.631 nan 8.360 nan 0.000 0.466 132 S N -0.570 115.095 115.700 -0.058 0.000 2.406 132 S HA 0.060 4.529 4.470 -0.002 0.000 0.228 132 S C 0.871 175.414 174.600 -0.096 0.000 1.020 132 S CA 0.605 58.766 58.200 -0.066 0.000 0.965 132 S CB 0.091 63.256 63.200 -0.059 0.000 0.798 132 S HN 0.549 nan 8.310 nan 0.000 0.488 133 G N 0.695 109.421 108.800 -0.123 0.000 2.796 133 G HA2 0.119 4.078 3.960 -0.002 0.000 0.571 133 G HA3 0.119 4.078 3.960 -0.002 0.000 0.571 133 G C -0.326 174.419 174.900 -0.260 0.000 1.370 133 G CA -0.700 44.275 45.100 -0.209 0.000 0.856 133 G HN 0.809 nan 8.290 nan 0.000 0.538 134 A N -0.822 121.719 122.820 -0.464 0.000 2.295 134 A HA 0.868 5.187 4.320 -0.002 0.000 0.318 134 A C 0.445 177.862 177.584 -0.279 0.000 1.134 134 A CA 0.618 52.411 52.037 -0.407 0.000 0.827 134 A CB 1.195 19.852 19.000 -0.572 0.000 1.136 134 A HN 1.583 nan 8.150 nan 0.000 0.493 135 T N 1.377 115.862 114.554 -0.116 0.000 2.893 135 T HA 0.318 4.667 4.350 -0.002 0.000 0.324 135 T C -0.663 174.045 174.700 0.014 0.000 1.082 135 T CA -0.168 61.912 62.100 -0.033 0.000 0.983 135 T CB 0.259 69.102 68.868 -0.043 0.000 1.005 135 T HN 0.752 nan 8.240 nan 0.000 0.475 136 c N 5.638 124.283 118.600 0.076 0.000 2.325 136 c HA 0.547 5.116 4.570 -0.002 0.000 0.347 136 c C 0.369 174.416 174.090 -0.072 0.000 1.263 136 c CA -0.750 55.595 56.329 0.026 0.000 1.806 136 c CB -0.872 41.664 42.510 0.044 0.000 2.405 136 c HN 0.821 nan 8.230 nan 0.000 0.537 137 R N 5.367 125.832 120.500 -0.058 0.000 2.294 137 R HA 0.655 4.994 4.340 -0.002 0.000 0.319 137 R C -0.960 175.270 176.300 -0.117 0.000 0.984 137 R CA -0.259 55.796 56.100 -0.075 0.000 0.861 137 R CB 1.213 31.497 30.300 -0.027 0.000 1.104 137 R HN 0.699 nan 8.270 nan 0.000 0.451 138 I N 2.962 123.421 120.570 -0.186 0.000 2.389 138 I HA 0.284 4.453 4.170 -0.002 0.000 0.288 138 I C -0.238 175.777 176.117 -0.170 0.000 0.999 138 I CA -0.615 60.525 61.300 -0.267 0.000 1.129 138 I CB 1.795 39.432 38.000 -0.604 0.000 1.288 138 I HN 0.303 nan 8.210 nan 0.000 0.444 139 K N 7.150 127.483 120.400 -0.111 0.000 2.240 139 K HA 0.642 4.961 4.320 -0.002 0.000 0.271 139 K C -0.975 175.393 176.600 -0.385 0.000 1.018 139 K CA -0.457 55.711 56.287 -0.198 0.000 0.874 139 K CB 1.817 34.255 32.500 -0.103 0.000 1.098 139 K HN 0.472 nan 8.250 nan 0.000 0.458 140 I N 2.100 122.461 120.570 -0.349 0.000 2.389 140 I HA 0.422 4.591 4.170 -0.002 0.000 0.288 140 I C 0.267 176.222 176.117 -0.271 0.000 0.999 140 I CA -0.428 60.698 61.300 -0.290 0.000 1.129 140 I CB 2.018 39.956 38.000 -0.103 0.000 1.288 140 I HN 0.686 nan 8.210 nan 0.000 0.444 141 G N 2.831 111.491 108.800 -0.233 0.000 2.708 141 G HA2 0.426 4.385 3.960 -0.002 0.000 0.289 141 G HA3 0.426 4.385 3.960 -0.002 0.000 0.289 141 G C -1.242 173.837 174.900 0.299 0.000 1.416 141 G CA -0.589 44.571 45.100 0.100 0.000 0.829 141 G HN 0.436 nan 8.290 nan 0.000 0.480 142 S N -0.383 115.503 115.700 0.311 0.000 2.537 142 S HA 0.021 4.490 4.470 -0.002 0.000 0.286 142 S C 0.984 175.827 174.600 0.405 0.000 1.299 142 S CA -0.278 58.126 58.200 0.339 0.000 1.067 142 S CB 0.181 63.583 63.200 0.336 0.000 0.864 142 S HN 0.571 nan 8.310 nan 0.000 0.494 143 W N 3.757 125.143 121.300 0.143 0.000 2.436 143 W HA -0.078 4.581 4.660 -0.002 0.000 0.284 143 W C 1.575 178.081 176.519 -0.022 0.000 1.225 143 W CA 1.457 58.826 57.345 0.039 0.000 1.271 143 W CB -0.087 29.378 29.460 0.008 0.000 1.114 143 W HN 0.932 nan 8.180 nan 0.000 0.559 144 T N -4.469 110.128 114.554 0.070 0.000 3.016 144 T HA 0.169 4.518 4.350 -0.002 0.000 0.271 144 T C 0.009 174.674 174.700 -0.057 0.000 0.968 144 T CA -0.127 61.929 62.100 -0.075 0.000 0.891 144 T CB -0.300 68.493 68.868 -0.125 0.000 1.149 144 T HN -0.102 nan 8.240 nan 0.000 0.524 145 H N 2.940 122.132 119.070 0.203 0.000 2.541 145 H HA 0.395 4.950 4.556 -0.002 0.000 0.316 145 H C 0.173 175.476 175.328 -0.043 0.000 1.043 145 H CA -0.612 55.451 56.048 0.025 0.000 1.232 145 H CB 0.936 30.714 29.762 0.026 0.000 1.406 145 H HN 0.629 nan 8.280 nan 0.000 0.469 146 H N -0.151 118.846 119.070 -0.122 0.000 2.408 146 H HA 0.059 4.614 4.556 -0.002 0.000 0.352 146 H C 1.380 176.587 175.328 -0.202 0.000 1.607 146 H CA -0.087 55.618 56.048 -0.572 0.000 1.445 146 H CB 0.455 29.759 29.762 -0.763 0.000 1.664 146 H HN 0.428 nan 8.280 nan 0.000 0.605 147 S N -0.697 115.023 115.700 0.034 0.000 2.442 147 S HA -0.142 4.327 4.470 -0.002 0.000 0.236 147 S C 1.608 176.258 174.600 0.084 0.000 1.007 147 S CA 0.796 59.030 58.200 0.056 0.000 0.965 147 S CB -0.341 62.880 63.200 0.035 0.000 0.773 147 S HN 0.654 nan 8.310 nan 0.000 0.504 148 R N 0.686 121.306 120.500 0.200 0.000 2.275 148 R HA 0.190 4.529 4.340 -0.002 0.000 0.199 148 R C 1.725 178.029 176.300 0.006 0.000 0.989 148 R CA 1.024 57.197 56.100 0.120 0.000 1.016 148 R CB -0.028 30.395 30.300 0.205 0.000 0.918 148 R HN 0.637 nan 8.270 nan 0.000 0.473 149 E N -0.226 119.914 120.200 -0.100 0.000 2.306 149 E HA 0.215 4.564 4.350 -0.002 0.000 0.201 149 E C 0.127 176.643 176.600 -0.139 0.000 0.874 149 E CA 0.327 56.630 56.400 -0.162 0.000 0.972 149 E CB 0.847 30.416 29.700 -0.218 0.000 0.957 149 E HN 0.053 nan 8.360 nan 0.000 0.492 150 I N 1.799 122.334 120.570 -0.059 0.000 2.468 150 I HA 0.145 4.314 4.170 -0.002 0.000 0.285 150 I C -0.677 175.471 176.117 0.052 0.000 1.039 150 I CA -0.717 60.587 61.300 0.008 0.000 1.074 150 I CB 2.011 40.053 38.000 0.071 0.000 1.228 150 I HN -0.029 nan 8.210 nan 0.000 0.436 151 S N 6.008 121.741 115.700 0.054 0.000 2.508 151 S HA 0.713 5.182 4.470 -0.002 0.000 0.284 151 S C -0.630 174.023 174.600 0.087 0.000 1.192 151 S CA -0.618 57.624 58.200 0.069 0.000 1.070 151 S CB 1.892 65.125 63.200 0.056 0.000 1.004 151 S HN 0.289 nan 8.310 nan 0.000 0.493 152 V N 3.363 123.332 119.914 0.092 0.000 2.448 152 V HA 0.541 4.660 4.120 -0.002 0.000 0.295 152 V C -0.546 175.593 176.094 0.076 0.000 1.025 152 V CA -0.550 61.805 62.300 0.091 0.000 0.859 152 V CB 1.519 33.398 31.823 0.094 0.000 0.988 152 V HN 0.983 nan 8.190 nan 0.000 0.431 153 D N 4.937 125.382 120.400 0.075 0.000 2.671 153 D HA 0.423 5.062 4.640 -0.002 0.000 0.232 153 D C -2.854 173.480 176.300 0.057 0.000 1.114 153 D CA -1.354 52.683 54.000 0.061 0.000 0.858 153 D CB 3.394 44.230 40.800 0.060 0.000 1.544 153 D HN 0.235 nan 8.370 nan 0.000 0.471 154 P HA 0.076 nan 4.420 nan 0.000 0.271 154 P C -0.175 177.153 177.300 0.045 0.000 1.216 154 P CA -0.083 63.040 63.100 0.039 0.000 0.771 154 P CB 0.650 32.367 31.700 0.029 0.000 0.864 155 T N 2.191 116.775 114.554 0.051 0.000 2.913 155 T HA 0.208 4.557 4.350 -0.002 0.000 0.297 155 T C -0.052 174.676 174.700 0.046 0.000 1.029 155 T CA -0.245 61.887 62.100 0.053 0.000 1.104 155 T CB -0.248 68.657 68.868 0.062 0.000 0.964 155 T HN 0.368 nan 8.240 nan 0.000 0.532 156 T N 3.881 118.460 114.554 0.042 0.000 2.761 156 T HA 0.298 4.647 4.350 -0.002 0.000 0.287 156 T C -0.110 174.616 174.700 0.043 0.000 0.931 156 T CA -0.519 61.604 62.100 0.037 0.000 1.164 156 T CB 0.237 69.124 68.868 0.032 0.000 0.876 156 T HN 0.512 nan 8.240 nan 0.000 0.534 157 E N 2.084 122.311 120.200 0.044 0.000 2.235 157 E HA 0.296 4.645 4.350 -0.002 0.000 0.252 157 E C 0.666 177.292 176.600 0.042 0.000 0.886 157 E CA -0.510 55.922 56.400 0.054 0.000 0.767 157 E CB 0.915 30.656 29.700 0.068 0.000 1.205 157 E HN 0.557 nan 8.360 nan 0.000 0.421 158 N N 2.149 120.873 118.700 0.040 0.000 2.244 158 N HA -0.123 4.616 4.740 -0.002 0.000 0.183 158 N C 0.159 175.680 175.510 0.019 0.000 1.016 158 N CA 0.923 53.989 53.050 0.026 0.000 0.866 158 N CB 0.187 38.689 38.487 0.025 0.000 0.980 158 N HN 0.401 nan 8.380 nan 0.000 0.430 159 S N -0.318 115.400 115.700 0.030 0.000 2.562 159 S HA 0.023 4.492 4.470 -0.002 0.000 0.281 159 S C 0.015 174.605 174.600 -0.018 0.000 1.333 159 S CA -0.865 57.336 58.200 0.002 0.000 1.052 159 S CB 0.713 63.928 63.200 0.025 0.000 0.884 159 S HN 0.319 nan 8.310 nan 0.000 0.506 160 D N 1.055 121.419 120.400 -0.059 0.000 2.474 160 D HA 0.009 4.648 4.640 -0.002 0.000 0.232 160 D C 0.731 177.002 176.300 -0.048 0.000 1.177 160 D CA 0.341 54.305 54.000 -0.059 0.000 0.876 160 D CB 0.476 41.226 40.800 -0.084 0.000 1.208 160 D HN 0.562 nan 8.370 nan 0.000 0.464 161 D N 0.571 120.953 120.400 -0.029 0.000 2.117 161 D HA -0.113 4.526 4.640 -0.002 0.000 0.197 161 D C 1.416 177.707 176.300 -0.014 0.000 0.987 161 D CA 1.002 54.996 54.000 -0.010 0.000 0.829 161 D CB -0.035 40.747 40.800 -0.030 0.000 0.961 161 D HN 0.175 nan 8.370 nan 0.000 0.460 162 S N -0.104 115.572 115.700 -0.041 0.000 2.575 162 S HA -0.027 4.442 4.470 -0.002 0.000 0.215 162 S C 1.448 176.032 174.600 -0.027 0.000 0.966 162 S CA -0.069 58.132 58.200 0.002 0.000 0.911 162 S CB 0.366 63.564 63.200 -0.004 0.000 0.780 162 S HN 0.176 nan 8.310 nan 0.000 0.514 163 E N 1.061 121.163 120.200 -0.163 0.000 2.136 163 E HA -0.236 4.113 4.350 -0.002 0.000 0.208 163 E C 0.453 176.779 176.600 -0.457 0.000 1.035 163 E CA 2.015 58.169 56.400 -0.410 0.000 0.838 163 E CB -0.175 29.091 29.700 -0.723 0.000 0.748 163 E HN 0.712 nan 8.360 nan 0.000 0.459 164 Y N -1.917 118.345 120.300 -0.063 0.000 2.500 164 Y HA 0.265 4.814 4.550 -0.001 0.000 0.246 164 Y C -0.161 175.666 175.900 -0.121 0.000 1.146 164 Y CA -0.806 57.191 58.100 -0.172 0.000 1.230 164 Y CB 0.050 38.195 38.460 -0.524 0.000 1.214 164 Y HN -0.042 nan 8.280 nan 0.000 0.526 165 F N 1.336 121.263 119.950 -0.038 0.000 2.484 165 F HA 0.274 4.800 4.527 -0.001 0.000 0.360 165 F C 0.986 176.772 175.800 -0.023 0.000 1.101 165 F CA -0.504 57.484 58.000 -0.020 0.000 1.251 165 F CB 0.720 39.721 39.000 0.000 0.000 1.132 165 F HN -0.182 nan 8.300 nan 0.000 0.570 166 S N 4.531 119.786 115.700 -0.741 0.000 2.525 166 S HA 0.004 4.473 4.470 -0.002 0.000 0.285 166 S C 1.063 175.441 174.600 -0.371 0.000 1.283 166 S CA -0.196 57.725 58.200 -0.466 0.000 1.072 166 S CB 0.405 63.368 63.200 -0.396 0.000 0.867 166 S HN 0.819 nan 8.310 nan 0.000 0.492 167 Q N 3.934 123.529 119.800 -0.342 0.000 2.436 167 Q HA -0.091 4.248 4.340 -0.002 0.000 0.209 167 Q C 0.175 175.949 176.000 -0.375 0.000 0.965 167 Q CA 1.393 56.980 55.803 -0.361 0.000 0.910 167 Q CB -0.246 28.186 28.738 -0.509 0.000 0.980 167 Q HN 0.892 nan 8.270 nan 0.000 0.491 168 Y N 0.661 120.932 120.300 -0.048 0.000 2.457 168 Y HA 0.278 4.827 4.550 -0.001 0.000 0.263 168 Y C 1.001 176.885 175.900 -0.026 0.000 1.164 168 Y CA -0.518 57.564 58.100 -0.031 0.000 1.274 168 Y CB 0.429 38.870 38.460 -0.033 0.000 1.097 168 Y HN 0.032 nan 8.280 nan 0.000 0.523 169 S N 0.672 116.404 115.700 0.053 0.000 2.568 169 S HA 0.019 4.488 4.470 -0.002 0.000 0.282 169 S C 1.517 176.189 174.600 0.120 0.000 1.338 169 S CA -0.371 57.892 58.200 0.105 0.000 1.045 169 S CB 0.700 63.955 63.200 0.092 0.000 0.873 169 S HN 0.454 nan 8.310 nan 0.000 0.516 170 R N 1.600 122.128 120.500 0.046 0.000 2.237 170 R HA 0.042 4.381 4.340 -0.002 0.000 0.219 170 R C -0.345 175.713 176.300 -0.403 0.000 1.080 170 R CA 0.874 56.822 56.100 -0.254 0.000 0.995 170 R CB -0.034 29.956 30.300 -0.517 0.000 0.875 170 R HN 0.546 nan 8.270 nan 0.000 0.462 171 F N -0.021 120.061 119.950 0.219 0.000 2.541 171 F HA 0.286 4.812 4.527 -0.002 0.000 0.331 171 F C 0.170 176.144 175.800 0.290 0.000 1.057 171 F CA -1.184 56.972 58.000 0.259 0.000 0.975 171 F CB 1.259 40.467 39.000 0.345 0.000 1.246 171 F HN -0.100 nan 8.300 nan 0.000 0.484 172 E N 0.555 120.962 120.200 0.345 0.000 2.343 172 E HA 0.606 4.955 4.350 -0.002 0.000 0.270 172 E C -1.558 175.005 176.600 -0.062 0.000 0.895 172 E CA -0.807 55.669 56.400 0.127 0.000 0.767 172 E CB 2.485 32.240 29.700 0.092 0.000 1.248 172 E HN 0.510 nan 8.360 nan 0.000 0.440 173 I N 3.111 123.487 120.570 -0.323 0.000 2.365 173 I HA 0.096 4.265 4.170 -0.002 0.000 0.291 173 I C 0.803 176.829 176.117 -0.151 0.000 1.004 173 I CA -0.418 60.694 61.300 -0.315 0.000 1.311 173 I CB 0.903 38.586 38.000 -0.528 0.000 1.401 173 I HN 0.582 nan 8.210 nan 0.000 0.491 174 L N 3.859 125.023 121.223 -0.099 0.000 2.316 174 L HA 0.289 4.628 4.340 -0.002 0.000 0.207 174 L C 0.122 176.951 176.870 -0.069 0.000 1.070 174 L CA 0.686 55.484 54.840 -0.070 0.000 0.820 174 L CB 0.049 42.074 42.059 -0.057 0.000 0.992 174 L HN 0.591 nan 8.230 nan 0.000 0.466 175 D N -1.590 118.763 120.400 -0.078 0.000 2.706 175 D HA 0.363 5.002 4.640 -0.002 0.000 0.227 175 D C -1.539 174.720 176.300 -0.069 0.000 1.233 175 D CA -0.121 53.842 54.000 -0.061 0.000 0.768 175 D CB 2.759 43.532 40.800 -0.045 0.000 1.490 175 D HN -0.346 nan 8.370 nan 0.000 0.458 176 V N 2.643 122.535 119.914 -0.037 0.000 2.447 176 V HA 0.535 4.654 4.120 -0.002 0.000 0.292 176 V C 0.008 176.108 176.094 0.010 0.000 1.021 176 V CA -0.547 61.750 62.300 -0.006 0.000 0.850 176 V CB 1.550 33.418 31.823 0.075 0.000 1.005 176 V HN 0.710 nan 8.190 nan 0.000 0.426 177 T N 2.409 116.964 114.554 0.001 0.000 2.925 177 T HA 0.747 5.096 4.350 -0.002 0.000 0.285 177 T C -0.715 173.991 174.700 0.009 0.000 1.021 177 T CA -0.874 61.229 62.100 0.005 0.000 1.042 177 T CB 2.121 70.987 68.868 -0.004 0.000 1.037 177 T HN 0.528 nan 8.240 nan 0.000 0.481 178 Q N 0.843 120.649 119.800 0.010 0.000 2.365 178 Q HA 0.614 4.953 4.340 -0.002 0.000 0.269 178 Q C -1.036 174.968 176.000 0.007 0.000 1.061 178 Q CA -1.071 54.736 55.803 0.007 0.000 0.816 178 Q CB 2.964 31.708 28.738 0.010 0.000 1.325 178 Q HN 0.863 nan 8.270 nan 0.000 0.446 179 K N 0.665 121.068 120.400 0.005 0.000 2.523 179 K HA 0.361 4.680 4.320 -0.002 0.000 0.257 179 K C -1.643 174.966 176.600 0.016 0.000 0.932 179 K CA -0.745 55.548 56.287 0.011 0.000 0.812 179 K CB 2.185 34.690 32.500 0.008 0.000 1.326 179 K HN 0.307 nan 8.250 nan 0.000 0.433 180 K N 3.589 124.004 120.400 0.025 0.000 2.240 180 K HA 0.317 4.636 4.320 -0.002 0.000 0.271 180 K C -1.070 175.557 176.600 0.044 0.000 1.018 180 K CA -0.540 55.768 56.287 0.036 0.000 0.874 180 K CB 0.719 33.242 32.500 0.038 0.000 1.098 180 K HN 0.757 nan 8.250 nan 0.000 0.458 181 N N 0.975 119.712 118.700 0.061 0.000 2.432 181 N HA 0.231 4.970 4.740 -0.002 0.000 0.292 181 N C -1.183 174.387 175.510 0.100 0.000 1.193 181 N CA -0.478 52.617 53.050 0.075 0.000 0.878 181 N CB 2.010 40.550 38.487 0.089 0.000 1.252 181 N HN 0.549 nan 8.380 nan 0.000 0.520 182 S N 0.249 116.004 115.700 0.092 0.000 2.677 182 S HA 0.564 5.033 4.470 -0.002 0.000 0.283 182 S C -1.213 173.443 174.600 0.094 0.000 1.159 182 S CA -0.585 57.684 58.200 0.115 0.000 1.001 182 S CB 0.344 63.596 63.200 0.087 0.000 1.032 182 S HN 0.204 nan 8.310 nan 0.000 0.487 183 V N 3.283 123.288 119.914 0.152 0.000 2.769 183 V HA 0.680 4.799 4.120 -0.002 0.000 0.312 183 V C -0.018 176.139 176.094 0.105 0.000 1.061 183 V CA -0.763 61.548 62.300 0.019 0.000 0.931 183 V CB 2.085 33.772 31.823 -0.227 0.000 1.010 183 V HN 0.908 nan 8.190 nan 0.000 0.433 184 T N 3.101 117.634 114.554 -0.035 0.000 2.779 184 T HA 0.670 5.019 4.350 -0.002 0.000 0.280 184 T C -0.958 173.707 174.700 -0.060 0.000 0.987 184 T CA -0.153 61.998 62.100 0.085 0.000 0.966 184 T CB 0.628 69.525 68.868 0.048 0.000 0.933 184 T HN 0.436 nan 8.240 nan 0.000 0.442 185 Y N 0.463 120.779 120.300 0.025 0.000 2.519 185 Y HA 0.413 4.962 4.550 -0.002 0.000 0.324 185 Y C 1.935 177.822 175.900 -0.022 0.000 1.214 185 Y CA -1.206 56.878 58.100 -0.027 0.000 1.260 185 Y CB 0.812 39.212 38.460 -0.099 0.000 1.311 185 Y HN 0.553 nan 8.280 nan 0.000 0.505 186 S N -0.159 115.612 115.700 0.118 0.000 2.406 186 S HA -0.162 4.307 4.470 -0.002 0.000 0.228 186 S C 1.991 176.618 174.600 0.045 0.000 1.020 186 S CA 1.282 59.516 58.200 0.057 0.000 0.965 186 S CB -0.568 62.651 63.200 0.032 0.000 0.798 186 S HN 0.913 nan 8.310 nan 0.000 0.488 187 C N 0.588 119.910 119.300 0.037 0.000 2.410 187 C HA 0.112 4.571 4.460 -0.002 0.000 0.281 187 C C 0.957 175.943 174.990 -0.007 0.000 1.318 187 C CA -1.320 57.689 59.018 -0.014 0.000 1.776 187 C CB -2.015 25.673 27.740 -0.087 0.000 1.942 187 C HN 0.519 nan 8.230 nan 0.000 0.508 188 C N -0.224 119.099 119.300 0.038 0.000 2.608 188 C HA 0.472 4.931 4.460 -0.002 0.000 0.325 188 C C -1.279 173.769 174.990 0.098 0.000 1.147 188 C CA -0.664 58.396 59.018 0.070 0.000 1.359 188 C CB 1.208 29.005 27.740 0.095 0.000 1.912 188 C HN 0.170 nan 8.230 nan 0.000 0.466 189 P HA -0.069 nan 4.420 nan 0.000 0.217 189 P C 0.544 177.841 177.300 -0.005 0.000 1.150 189 P CA 1.455 64.563 63.100 0.012 0.000 0.832 189 P CB 0.290 31.976 31.700 -0.024 0.000 0.787 190 E N -0.593 119.589 120.200 -0.030 0.000 2.359 190 E HA 0.456 4.805 4.350 -0.002 0.000 0.255 190 E C -0.002 176.567 176.600 -0.051 0.000 1.191 190 E CA -0.602 55.699 56.400 -0.165 0.000 0.952 190 E CB 0.479 29.885 29.700 -0.489 0.000 1.152 190 E HN -0.069 nan 8.360 nan 0.000 0.496 191 A N 0.997 123.738 122.820 -0.132 0.000 2.301 191 A HA 0.519 4.838 4.320 -0.002 0.000 0.312 191 A C -1.272 176.233 177.584 -0.133 0.000 1.182 191 A CA -0.392 51.646 52.037 0.002 0.000 0.826 191 A CB 0.190 19.201 19.000 0.018 0.000 1.134 191 A HN 0.483 nan 8.150 nan 0.000 0.501 192 Y N 1.006 121.436 120.300 0.216 0.000 2.335 192 Y HA 0.353 4.902 4.550 -0.002 0.000 0.338 192 Y C 0.562 176.607 175.900 0.242 0.000 0.977 192 Y CA -0.350 57.882 58.100 0.221 0.000 1.114 192 Y CB 1.587 40.146 38.460 0.165 0.000 1.182 192 Y HN 0.681 nan 8.280 nan 0.000 0.463 193 E N 2.691 123.067 120.200 0.294 0.000 2.301 193 E HA 0.273 4.622 4.350 -0.002 0.000 0.275 193 E C -1.203 175.545 176.600 0.247 0.000 1.030 193 E CA -0.502 56.033 56.400 0.226 0.000 0.852 193 E CB 1.053 30.840 29.700 0.145 0.000 1.060 193 E HN 0.689 nan 8.360 nan 0.000 0.401 194 D N -0.990 119.518 120.400 0.180 0.000 2.596 194 D HA 0.367 5.006 4.640 -0.002 0.000 0.234 194 D C -1.238 175.082 176.300 0.033 0.000 1.181 194 D CA -0.801 53.243 54.000 0.074 0.000 0.856 194 D CB 1.083 41.876 40.800 -0.012 0.000 1.498 194 D HN 0.091 nan 8.370 nan 0.000 0.446 195 V N 0.524 120.429 119.914 -0.016 0.000 2.407 195 V HA 0.306 4.425 4.120 -0.002 0.000 0.278 195 V C -0.034 176.026 176.094 -0.057 0.000 1.037 195 V CA -0.576 61.712 62.300 -0.019 0.000 0.900 195 V CB 1.133 32.947 31.823 -0.015 0.000 0.983 195 V HN 0.632 nan 8.190 nan 0.000 0.459 196 E N 4.132 124.313 120.200 -0.032 0.000 2.109 196 E HA 0.447 4.796 4.350 -0.002 0.000 0.278 196 E C -1.323 175.252 176.600 -0.041 0.000 0.954 196 E CA -0.477 55.898 56.400 -0.040 0.000 0.779 196 E CB 1.578 31.273 29.700 -0.008 0.000 1.093 196 E HN 0.517 nan 8.360 nan 0.000 0.401 197 V N 3.909 123.784 119.914 -0.066 0.000 2.383 197 V HA 0.198 4.317 4.120 -0.002 0.000 0.275 197 V C -0.153 175.913 176.094 -0.047 0.000 1.036 197 V CA -0.612 61.663 62.300 -0.041 0.000 0.889 197 V CB 1.451 33.249 31.823 -0.042 0.000 0.985 197 V HN 0.604 nan 8.190 nan 0.000 0.459 198 S N 5.911 121.592 115.700 -0.031 0.000 2.423 198 S HA 0.451 4.920 4.470 -0.002 0.000 0.317 198 S C -0.402 174.149 174.600 -0.082 0.000 1.065 198 S CA -0.363 57.805 58.200 -0.053 0.000 1.111 198 S CB 0.823 64.002 63.200 -0.035 0.000 0.968 198 S HN 0.584 nan 8.310 nan 0.000 0.474 199 L N 4.745 125.870 121.223 -0.163 0.000 2.282 199 L HA 0.452 4.791 4.340 -0.002 0.000 0.287 199 L C -0.261 176.571 176.870 -0.063 0.000 1.075 199 L CA -0.203 54.465 54.840 -0.287 0.000 0.839 199 L CB 0.082 41.703 42.059 -0.730 0.000 1.219 199 L HN 0.435 nan 8.230 nan 0.000 0.434 200 N N 5.416 124.083 118.700 -0.053 0.000 2.414 200 N HA 0.501 5.240 4.740 -0.002 0.000 0.256 200 N C -1.191 174.339 175.510 0.034 0.000 1.029 200 N CA -0.171 52.871 53.050 -0.014 0.000 0.948 200 N CB 0.298 38.752 38.487 -0.055 0.000 1.102 200 N HN 0.463 nan 8.380 nan 0.000 0.496 201 F N 1.165 121.009 119.950 -0.176 0.000 2.668 201 F HA 0.696 5.222 4.527 -0.002 0.000 0.309 201 F C -1.033 174.738 175.800 -0.048 0.000 1.117 201 F CA -1.244 56.662 58.000 -0.156 0.000 0.951 201 F CB 1.310 40.165 39.000 -0.242 0.000 1.323 201 F HN 0.423 nan 8.300 nan 0.000 0.451 202 R N 1.628 122.128 120.500 0.001 0.000 2.739 202 R HA 0.468 4.807 4.340 -0.002 0.000 0.271 202 R C -1.695 174.758 176.300 0.255 0.000 1.010 202 R CA -1.218 54.869 56.100 -0.022 0.000 0.897 202 R CB 1.999 32.264 30.300 -0.059 0.000 1.236 202 R HN 0.794 nan 8.270 nan 0.000 0.466 203 K N 2.046 122.573 120.400 0.212 0.000 2.401 203 K HA 0.075 4.394 4.320 -0.002 0.000 0.278 203 K C -0.557 176.031 176.600 -0.019 0.000 1.018 203 K CA 0.060 56.363 56.287 0.027 0.000 0.981 203 K CB 0.674 33.147 32.500 -0.046 0.000 0.933 203 K HN 0.474 nan 8.250 nan 0.000 0.477 204 K N 1.211 121.570 120.400 -0.068 0.000 2.355 204 K HA 0.074 4.393 4.320 -0.002 0.000 0.270 204 K C 0.524 177.098 176.600 -0.043 0.000 1.003 204 K CA -0.256 56.011 56.287 -0.033 0.000 0.957 204 K CB 0.828 33.312 32.500 -0.027 0.000 0.939 204 K HN 0.711 nan 8.250 nan 0.000 0.482 205 G N 0.000 108.786 108.800 -0.024 0.000 5.446 205 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 205 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 205 G CA 0.000 45.087 45.100 -0.022 0.000 0.502 205 G HN 0.000 nan 8.290 nan 0.000 0.925