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 1uw6_1_J 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 0.000 176.312 176.600 -0.480 0.000 1.382 0 E CA 0.000 56.191 56.400 -0.348 0.000 0.976 0 E CB 0.000 29.588 29.700 -0.187 0.000 0.812 1 F N 2.370 122.362 119.950 0.070 0.000 2.522 1 F HA 0.525 5.052 4.527 -0.000 0.000 0.324 1 F C 0.613 176.411 175.800 -0.004 0.000 1.077 1 F CA -0.847 57.159 58.000 0.010 0.000 0.944 1 F CB 1.178 40.153 39.000 -0.042 0.000 1.175 1 F HN 0.324 nan 8.300 nan 0.000 0.468 2 D N 0.203 120.698 120.400 0.158 0.000 2.440 2 D HA 0.353 4.993 4.640 -0.000 0.000 0.258 2 D C 0.921 177.231 176.300 0.016 0.000 1.092 2 D CA -0.721 53.323 54.000 0.073 0.000 1.016 2 D CB 0.681 41.504 40.800 0.037 0.000 1.141 2 D HN 0.441 nan 8.370 nan 0.000 0.552 3 R N -0.276 120.218 120.500 -0.010 0.000 2.103 3 R HA -0.154 4.186 4.340 -0.000 0.000 0.242 3 R C 2.123 178.375 176.300 -0.081 0.000 1.142 3 R CA 2.046 58.109 56.100 -0.062 0.000 0.960 3 R CB -0.666 29.615 30.300 -0.032 0.000 0.858 3 R HN 0.612 nan 8.270 nan 0.000 0.439 4 A N 1.350 124.145 122.820 -0.042 0.000 1.883 4 A HA -0.235 4.085 4.320 -0.000 0.000 0.217 4 A C 1.599 179.168 177.584 -0.025 0.000 1.186 4 A CA 2.018 54.033 52.037 -0.035 0.000 0.624 4 A CB -0.496 18.482 19.000 -0.037 0.000 0.822 4 A HN 0.225 nan 8.150 nan 0.000 0.444 5 D N -0.018 120.371 120.400 -0.019 0.000 2.097 5 D HA -0.126 4.514 4.640 -0.000 0.000 0.195 5 D C 1.884 178.109 176.300 -0.125 0.000 0.989 5 D CA 1.356 55.361 54.000 0.009 0.000 0.827 5 D CB -0.422 40.450 40.800 0.120 0.000 0.966 5 D HN 0.533 nan 8.370 nan 0.000 0.456 6 I N 0.514 120.903 120.570 -0.301 0.000 2.163 6 I HA -0.260 3.910 4.170 -0.000 0.000 0.243 6 I C 2.441 178.314 176.117 -0.407 0.000 1.085 6 I CA 0.845 61.777 61.300 -0.614 0.000 1.347 6 I CB -0.175 37.244 38.000 -0.968 0.000 1.044 6 I HN -0.036 nan 8.210 nan 0.000 0.408 7 L N -0.975 120.103 121.223 -0.241 0.000 2.072 7 L HA -0.229 4.111 4.340 -0.000 0.000 0.205 7 L C 2.629 179.464 176.870 -0.058 0.000 1.079 7 L CA 1.212 55.968 54.840 -0.140 0.000 0.752 7 L CB -0.724 41.283 42.059 -0.086 0.000 0.906 7 L HN 0.211 nan 8.230 nan 0.000 0.436 8 Y N 1.503 121.722 120.300 -0.136 0.000 2.081 8 Y HA -0.322 4.228 4.550 -0.000 0.000 0.280 8 Y C 2.514 178.350 175.900 -0.107 0.000 1.163 8 Y CA 1.888 59.928 58.100 -0.100 0.000 1.135 8 Y CB -0.310 38.103 38.460 -0.079 0.000 0.970 8 Y HN 0.234 nan 8.280 nan 0.000 0.498 9 N N 0.509 119.118 118.700 -0.152 0.000 2.120 9 N HA -0.203 4.537 4.740 -0.000 0.000 0.188 9 N C 2.041 177.420 175.510 -0.219 0.000 1.024 9 N CA 1.941 54.848 53.050 -0.239 0.000 0.852 9 N CB -0.601 37.754 38.487 -0.221 0.000 1.003 9 N HN 0.462 nan 8.380 nan 0.000 0.424 10 I N 0.893 121.350 120.570 -0.188 0.000 2.163 10 I HA -0.269 3.901 4.170 -0.000 0.000 0.243 10 I C 2.589 178.639 176.117 -0.112 0.000 1.085 10 I CA 1.153 62.382 61.300 -0.120 0.000 1.347 10 I CB -0.159 37.780 38.000 -0.101 0.000 1.044 10 I HN 0.139 nan 8.210 nan 0.000 0.408 11 R N 0.322 120.739 120.500 -0.137 0.000 2.148 11 R HA -0.144 4.196 4.340 -0.000 0.000 0.223 11 R C 2.220 178.419 176.300 -0.168 0.000 1.088 11 R CA 0.946 56.975 56.100 -0.119 0.000 0.985 11 R CB 0.050 30.297 30.300 -0.089 0.000 0.880 11 R HN 0.279 nan 8.270 nan 0.000 0.451 12 Q N -0.010 119.617 119.800 -0.289 0.000 2.123 12 Q HA -0.052 4.288 4.340 -0.000 0.000 0.199 12 Q C 1.505 177.404 176.000 -0.169 0.000 0.966 12 Q CA 2.029 57.654 55.803 -0.297 0.000 0.845 12 Q CB 0.176 28.603 28.738 -0.518 0.000 0.907 12 Q HN 0.511 nan 8.270 nan 0.000 0.439 13 T N -2.461 112.009 114.554 -0.140 0.000 3.174 13 T HA 0.182 4.532 4.350 -0.000 0.000 0.269 13 T C 0.387 175.062 174.700 -0.042 0.000 1.017 13 T CA -0.105 61.947 62.100 -0.080 0.000 0.899 13 T CB -0.105 68.720 68.868 -0.071 0.000 1.077 13 T HN 0.090 nan 8.240 nan 0.000 0.552 14 S N 2.254 117.931 115.700 -0.040 0.000 2.465 14 S HA 0.342 4.812 4.470 -0.000 0.000 0.280 14 S C 0.203 174.813 174.600 0.018 0.000 1.232 14 S CA -0.841 57.360 58.200 0.001 0.000 1.066 14 S CB 0.306 63.505 63.200 -0.002 0.000 0.929 14 S HN 0.213 nan 8.310 nan 0.000 0.494 15 R N 4.062 124.586 120.500 0.041 0.000 3.070 15 R HA 0.262 4.602 4.340 -0.000 0.000 0.252 15 R C -2.042 174.323 176.300 0.107 0.000 1.370 15 R CA -2.381 53.749 56.100 0.050 0.000 1.482 15 R CB 0.033 30.349 30.300 0.027 0.000 1.220 15 R HN 0.548 nan 8.270 nan 0.000 0.622 16 P HA -0.109 nan 4.420 nan 0.000 0.220 16 P C 0.158 177.599 177.300 0.234 0.000 1.144 16 P CA 1.133 64.325 63.100 0.154 0.000 0.800 16 P CB 0.431 32.172 31.700 0.068 0.000 0.772 17 D N -1.416 119.094 120.400 0.184 0.000 2.349 17 D HA 0.070 4.710 4.640 -0.000 0.000 0.214 17 D C 0.070 176.502 176.300 0.221 0.000 1.063 17 D CA 0.260 54.386 54.000 0.211 0.000 0.847 17 D CB 0.508 41.376 40.800 0.114 0.000 0.933 17 D HN 0.046 nan 8.370 nan 0.000 0.513 18 V N 2.391 122.394 119.914 0.148 0.000 2.334 18 V HA 0.210 4.330 4.120 -0.000 0.000 0.281 18 V C 0.485 176.349 176.094 -0.384 0.000 1.016 18 V CA -0.999 61.277 62.300 -0.039 0.000 0.832 18 V CB 2.016 33.813 31.823 -0.043 0.000 0.999 18 V HN 0.063 nan 8.190 nan 0.000 0.439 19 I N 8.491 128.697 120.570 -0.607 0.000 2.828 19 I HA 0.094 4.264 4.170 -0.000 0.000 0.292 19 I C -1.302 174.314 176.117 -0.835 0.000 1.206 19 I CA -0.947 59.573 61.300 -1.300 0.000 1.420 19 I CB 1.226 38.715 38.000 -0.852 0.000 1.368 19 I HN 0.487 nan 8.210 nan 0.000 0.556 20 P HA 0.051 nan 4.420 nan 0.000 0.225 20 P C -0.184 176.939 177.300 -0.295 0.000 1.768 20 P CA -0.149 62.710 63.100 -0.402 0.000 0.943 20 P CB -0.452 31.105 31.700 -0.239 0.000 1.936 21 T N 1.457 115.839 114.554 -0.287 0.000 2.870 21 T HA 0.100 4.450 4.350 -0.000 0.000 0.300 21 T C 0.174 174.807 174.700 -0.111 0.000 0.989 21 T CA 0.379 62.368 62.100 -0.184 0.000 1.139 21 T CB 0.254 69.023 68.868 -0.165 0.000 0.920 21 T HN 0.266 nan 8.240 nan 0.000 0.537 22 Q N 2.577 122.333 119.800 -0.073 0.000 2.293 22 Q HA 0.343 4.683 4.340 -0.000 0.000 0.261 22 Q C -0.019 175.961 176.000 -0.034 0.000 0.960 22 Q CA -0.919 54.857 55.803 -0.046 0.000 0.882 22 Q CB 0.850 29.569 28.738 -0.031 0.000 1.275 22 Q HN 0.421 nan 8.270 nan 0.000 0.445 23 R N 2.871 123.354 120.500 -0.028 0.000 2.629 23 R HA -0.262 4.078 4.340 -0.000 0.000 0.225 23 R C -0.880 175.410 176.300 -0.017 0.000 0.777 23 R CA 0.858 56.947 56.100 -0.020 0.000 0.528 23 R CB -1.601 28.691 30.300 -0.014 0.000 1.182 23 R HN 0.892 nan 8.270 nan 0.000 0.520 24 D N -0.455 119.933 120.400 -0.021 0.000 2.792 24 D HA -0.227 4.413 4.640 -0.000 0.000 0.231 24 D C 0.173 176.469 176.300 -0.007 0.000 1.160 24 D CA 1.701 55.694 54.000 -0.012 0.000 0.697 24 D CB -0.232 40.567 40.800 -0.002 0.000 1.070 24 D HN 0.603 nan 8.370 nan 0.000 0.426 25 R N -0.512 119.980 120.500 -0.014 0.000 2.474 25 R HA 0.601 4.941 4.340 -0.000 0.000 0.295 25 R C -2.711 173.581 176.300 -0.014 0.000 0.980 25 R CA -1.694 54.402 56.100 -0.007 0.000 0.934 25 R CB 0.695 30.992 30.300 -0.004 0.000 1.101 25 R HN -0.068 nan 8.270 nan 0.000 0.469 26 P HA -0.016 nan 4.420 nan 0.000 0.269 26 P C 0.000 177.295 177.300 -0.009 0.000 1.209 26 P CA -0.326 62.773 63.100 -0.002 0.000 0.776 26 P CB 0.570 32.287 31.700 0.028 0.000 0.876 27 V N 2.484 122.374 119.914 -0.041 0.000 2.479 27 V HA 0.163 4.283 4.120 -0.000 0.000 0.281 27 V C 1.083 177.222 176.094 0.075 0.000 1.031 27 V CA -0.012 62.282 62.300 -0.009 0.000 1.038 27 V CB -0.080 31.682 31.823 -0.101 0.000 0.981 27 V HN 0.685 nan 8.190 nan 0.000 0.478 28 A N 6.203 129.089 122.820 0.110 0.000 2.347 28 A HA 0.600 4.920 4.320 -0.000 0.000 0.287 28 A C -0.331 177.374 177.584 0.202 0.000 1.199 28 A CA -0.287 51.827 52.037 0.129 0.000 0.851 28 A CB 0.269 19.329 19.000 0.100 0.000 1.118 28 A HN 0.661 nan 8.150 nan 0.000 0.525 29 V N 3.104 123.136 119.914 0.195 0.000 2.417 29 V HA 0.387 4.506 4.120 -0.000 0.000 0.291 29 V C 0.297 176.509 176.094 0.196 0.000 1.024 29 V CA -0.394 62.056 62.300 0.251 0.000 0.861 29 V CB 1.694 33.642 31.823 0.209 0.000 0.985 29 V HN 0.867 nan 8.190 nan 0.000 0.436 30 S N 3.735 119.560 115.700 0.209 0.000 2.508 30 S HA 0.764 5.234 4.470 -0.000 0.000 0.284 30 S C -0.369 174.327 174.600 0.161 0.000 1.192 30 S CA -0.572 57.720 58.200 0.155 0.000 1.070 30 S CB 1.645 64.921 63.200 0.127 0.000 1.004 30 S HN 0.524 nan 8.310 nan 0.000 0.493 31 V N 1.634 121.622 119.914 0.122 0.000 2.789 31 V HA 0.869 4.989 4.120 -0.000 0.000 0.311 31 V C -0.294 175.843 176.094 0.071 0.000 1.073 31 V CA -0.693 61.671 62.300 0.107 0.000 0.921 31 V CB 1.867 33.749 31.823 0.098 0.000 1.009 31 V HN 0.804 nan 8.190 nan 0.000 0.426 32 S N 3.696 119.431 115.700 0.059 0.000 2.543 32 S HA 0.720 5.190 4.470 -0.000 0.000 0.271 32 S C -1.542 173.055 174.600 -0.006 0.000 1.148 32 S CA -0.576 57.642 58.200 0.030 0.000 0.914 32 S CB 1.253 64.488 63.200 0.059 0.000 1.096 32 S HN 0.666 nan 8.310 nan 0.000 0.471 33 L N 4.688 125.840 121.223 -0.118 0.000 2.296 33 L HA 0.595 4.935 4.340 -0.000 0.000 0.286 33 L C -0.247 176.421 176.870 -0.337 0.000 1.023 33 L CA -0.867 53.787 54.840 -0.311 0.000 0.812 33 L CB 1.465 43.069 42.059 -0.758 0.000 1.223 33 L HN 0.507 nan 8.230 nan 0.000 0.421 34 K N 4.380 124.670 120.400 -0.182 0.000 2.316 34 K HA 0.414 4.734 4.320 -0.000 0.000 0.267 34 K C -0.804 175.660 176.600 -0.227 0.000 1.025 34 K CA -0.469 55.753 56.287 -0.109 0.000 0.896 34 K CB 1.302 33.845 32.500 0.073 0.000 1.124 34 K HN 0.222 nan 8.250 nan 0.000 0.451 35 F N 2.997 122.964 119.950 0.028 0.000 2.467 35 F HA 0.076 4.603 4.527 -0.000 0.000 0.362 35 F C 1.708 177.592 175.800 0.141 0.000 1.090 35 F CA -0.313 57.749 58.000 0.102 0.000 1.202 35 F CB 0.464 39.499 39.000 0.059 0.000 1.113 35 F HN 0.360 nan 8.300 nan 0.000 0.541 36 I N 1.054 121.740 120.570 0.193 0.000 3.300 36 I HA 0.118 4.288 4.170 -0.000 0.000 0.279 36 I C 0.408 176.387 176.117 -0.230 0.000 1.172 36 I CA 0.682 61.936 61.300 -0.078 0.000 1.431 36 I CB -0.405 37.437 38.000 -0.265 0.000 1.240 36 I HN 0.480 nan 8.210 nan 0.000 0.453 37 N N 0.288 118.967 118.700 -0.034 0.000 2.504 37 N HA 0.444 5.184 4.740 -0.000 0.000 0.268 37 N C -1.521 174.061 175.510 0.120 0.000 1.184 37 N CA -0.330 52.623 53.050 -0.161 0.000 0.875 37 N CB 3.066 41.471 38.487 -0.136 0.000 1.630 37 N HN -0.140 nan 8.380 nan 0.000 0.486 38 I N 3.190 123.821 120.570 0.102 0.000 2.382 38 I HA 0.294 4.464 4.170 -0.000 0.000 0.286 38 I C 1.155 177.238 176.117 -0.057 0.000 1.002 38 I CA -0.312 60.922 61.300 -0.111 0.000 1.135 38 I CB 1.624 39.312 38.000 -0.519 0.000 1.288 38 I HN 0.444 nan 8.210 nan 0.000 0.448 39 L N 4.477 125.689 121.223 -0.018 0.000 2.425 39 L HA 0.366 4.706 4.340 -0.000 0.000 0.215 39 L C 0.652 177.597 176.870 0.125 0.000 1.065 39 L CA 0.463 55.351 54.840 0.080 0.000 0.842 39 L CB 0.269 42.362 42.059 0.057 0.000 1.033 39 L HN 0.578 nan 8.230 nan 0.000 0.474 40 E N -0.174 120.061 120.200 0.059 0.000 2.352 40 E HA 0.503 4.853 4.350 -0.000 0.000 0.280 40 E C -1.825 174.820 176.600 0.074 0.000 0.930 40 E CA -0.364 56.107 56.400 0.118 0.000 0.765 40 E CB 3.087 32.842 29.700 0.092 0.000 1.219 40 E HN -0.261 nan 8.360 nan 0.000 0.434 41 V N 3.481 123.505 119.914 0.184 0.000 2.841 41 V HA 0.486 4.606 4.120 -0.000 0.000 0.310 41 V C -0.976 175.229 176.094 0.184 0.000 1.090 41 V CA -0.851 61.562 62.300 0.189 0.000 0.930 41 V CB 2.211 34.226 31.823 0.321 0.000 1.014 41 V HN 0.639 nan 8.190 nan 0.000 0.425 42 N N 2.682 121.467 118.700 0.141 0.000 2.540 42 N HA 0.281 5.021 4.740 -0.000 0.000 0.275 42 N C 0.451 176.019 175.510 0.097 0.000 1.053 42 N CA -0.302 52.813 53.050 0.109 0.000 0.876 42 N CB 2.238 40.775 38.487 0.083 0.000 1.284 42 N HN 0.802 nan 8.380 nan 0.000 0.518 43 E N 3.146 123.399 120.200 0.088 0.000 2.208 43 E HA -0.053 4.297 4.350 -0.000 0.000 0.193 43 E C 1.408 178.038 176.600 0.049 0.000 0.988 43 E CA 0.675 57.114 56.400 0.065 0.000 0.828 43 E CB 0.345 30.076 29.700 0.051 0.000 0.763 43 E HN 0.578 nan 8.360 nan 0.000 0.478 44 I N 0.829 121.428 120.570 0.048 0.000 2.163 44 I HA -0.202 3.968 4.170 -0.000 0.000 0.240 44 I C 2.684 178.826 176.117 0.041 0.000 1.081 44 I CA 1.756 63.080 61.300 0.039 0.000 1.353 44 I CB -1.736 36.285 38.000 0.035 0.000 1.054 44 I HN 0.209 nan 8.210 nan 0.000 0.407 45 T N -2.282 112.301 114.554 0.047 0.000 3.088 45 T HA 0.029 4.379 4.350 -0.000 0.000 0.259 45 T C 0.808 175.541 174.700 0.055 0.000 1.122 45 T CA 0.032 62.160 62.100 0.047 0.000 1.095 45 T CB -0.321 68.573 68.868 0.044 0.000 0.930 45 T HN 0.261 nan 8.240 nan 0.000 0.508 46 N N 2.106 120.844 118.700 0.063 0.000 2.708 46 N HA -0.122 4.618 4.740 -0.000 0.000 0.255 46 N C -1.077 174.487 175.510 0.090 0.000 1.046 46 N CA 0.771 53.865 53.050 0.075 0.000 0.715 46 N CB -1.176 37.350 38.487 0.065 0.000 0.895 46 N HN 0.770 nan 8.380 nan 0.000 0.545 47 E N -0.673 119.584 120.200 0.095 0.000 2.272 47 E HA 0.638 4.988 4.350 -0.000 0.000 0.269 47 E C -0.323 176.342 176.600 0.107 0.000 0.877 47 E CA -1.004 55.455 56.400 0.098 0.000 0.755 47 E CB 2.439 32.180 29.700 0.069 0.000 1.192 47 E HN 0.132 nan 8.360 nan 0.000 0.422 48 V N -0.881 119.106 119.914 0.122 0.000 2.876 48 V HA 0.613 4.733 4.120 -0.000 0.000 0.312 48 V C -1.041 175.114 176.094 0.101 0.000 1.085 48 V CA -0.877 61.477 62.300 0.090 0.000 0.945 48 V CB 2.131 33.982 31.823 0.046 0.000 1.017 48 V HN 0.599 nan 8.190 nan 0.000 0.428 49 D N 2.227 122.657 120.400 0.050 0.000 2.344 49 D HA 0.711 5.351 4.640 -0.000 0.000 0.239 49 D C -0.845 175.505 176.300 0.084 0.000 1.064 49 D CA -0.020 54.017 54.000 0.062 0.000 0.829 49 D CB 1.823 42.644 40.800 0.034 0.000 1.129 49 D HN 0.616 nan 8.370 nan 0.000 0.506 50 V N 2.963 123.003 119.914 0.211 0.000 2.962 50 V HA 0.533 4.653 4.120 -0.000 0.000 0.313 50 V C -0.338 175.947 176.094 0.318 0.000 1.099 50 V CA -0.893 61.588 62.300 0.301 0.000 0.971 50 V CB 2.378 34.493 31.823 0.488 0.000 1.028 50 V HN 0.353 nan 8.190 nan 0.000 0.430 51 V N 4.017 124.092 119.914 0.268 0.000 2.487 51 V HA 0.691 4.811 4.120 -0.000 0.000 0.298 51 V C -0.864 175.346 176.094 0.193 0.000 1.028 51 V CA -0.464 61.893 62.300 0.094 0.000 0.860 51 V CB 1.188 33.026 31.823 0.025 0.000 0.991 51 V HN 0.791 nan 8.190 nan 0.000 0.427 52 F N 1.642 121.617 119.950 0.042 0.000 2.601 52 F HA 0.787 5.314 4.527 -0.000 0.000 0.309 52 F C -1.432 174.410 175.800 0.070 0.000 1.089 52 F CA -1.527 56.406 58.000 -0.113 0.000 0.940 52 F CB 1.210 39.987 39.000 -0.370 0.000 1.273 52 F HN 0.318 nan 8.300 nan 0.000 0.450 53 W N 2.622 123.930 121.300 0.013 0.000 2.358 53 W HA 0.393 5.053 4.660 -0.000 0.000 0.307 53 W C -0.050 176.493 176.519 0.040 0.000 1.203 53 W CA -0.886 56.431 57.345 -0.045 0.000 1.279 53 W CB 0.890 30.315 29.460 -0.059 0.000 1.264 53 W HN 0.713 nan 8.180 nan 0.000 0.474 54 Q N 3.059 123.002 119.800 0.239 0.000 2.571 54 Q HA 0.072 4.412 4.340 -0.000 0.000 0.222 54 Q C 0.163 176.212 176.000 0.081 0.000 1.167 54 Q CA -0.221 55.701 55.803 0.198 0.000 0.966 54 Q CB 0.424 29.301 28.738 0.231 0.000 1.274 54 Q HN 0.470 nan 8.270 nan 0.000 0.552 55 Q N 2.492 122.356 119.800 0.106 0.000 2.263 55 Q HA 0.097 4.437 4.340 -0.000 0.000 0.270 55 Q C -1.138 174.931 176.000 0.114 0.000 1.104 55 Q CA 0.474 56.329 55.803 0.086 0.000 0.909 55 Q CB 0.600 29.404 28.738 0.110 0.000 1.214 55 Q HN 0.435 nan 8.270 nan 0.000 0.400 56 T N 3.355 117.998 114.554 0.148 0.000 2.848 56 T HA 0.438 4.788 4.350 -0.000 0.000 0.285 56 T C -0.760 174.139 174.700 0.331 0.000 0.995 56 T CA -0.561 61.709 62.100 0.283 0.000 0.970 56 T CB 1.874 70.972 68.868 0.383 0.000 0.976 56 T HN 0.428 nan 8.240 nan 0.000 0.441 57 T N 3.362 118.129 114.554 0.355 0.000 2.916 57 T HA 0.741 5.091 4.350 -0.000 0.000 0.298 57 T C -1.621 173.324 174.700 0.408 0.000 1.031 57 T CA -0.709 61.511 62.100 0.201 0.000 0.993 57 T CB 0.857 69.786 68.868 0.102 0.000 1.045 57 T HN 0.765 nan 8.240 nan 0.000 0.454 58 W N 1.509 122.879 121.300 0.116 0.000 2.937 58 W HA 0.735 5.395 4.660 -0.000 0.000 0.360 58 W C -1.349 175.233 176.519 0.104 0.000 1.215 58 W CA -1.000 56.421 57.345 0.127 0.000 1.183 58 W CB 0.501 30.087 29.460 0.210 0.000 1.458 58 W HN 0.577 nan 8.180 nan 0.000 0.574 59 S N 1.261 117.110 115.700 0.248 0.000 2.454 59 S HA 0.478 4.948 4.470 -0.000 0.000 0.306 59 S C -1.580 173.163 174.600 0.237 0.000 1.100 59 S CA -0.369 57.891 58.200 0.100 0.000 1.087 59 S CB 1.217 64.458 63.200 0.069 0.000 1.019 59 S HN 0.541 nan 8.310 nan 0.000 0.480 60 D N 2.746 123.230 120.400 0.140 0.000 2.389 60 D HA 0.393 5.033 4.640 -0.000 0.000 0.256 60 D C 0.650 176.993 176.300 0.071 0.000 1.239 60 D CA -0.489 53.608 54.000 0.161 0.000 0.925 60 D CB 1.106 42.082 40.800 0.293 0.000 1.145 60 D HN 0.467 nan 8.370 nan 0.000 0.542 61 R N 0.278 120.799 120.500 0.035 0.000 2.189 61 R HA -0.030 4.310 4.340 -0.000 0.000 0.223 61 R C 2.084 178.398 176.300 0.024 0.000 1.092 61 R CA 1.473 57.581 56.100 0.013 0.000 0.989 61 R CB -0.469 29.830 30.300 -0.002 0.000 0.876 61 R HN 0.513 nan 8.270 nan 0.000 0.457 62 T N -2.003 112.570 114.554 0.031 0.000 3.051 62 T HA -0.042 4.308 4.350 -0.000 0.000 0.269 62 T C 1.550 176.288 174.700 0.062 0.000 1.127 62 T CA 0.870 62.991 62.100 0.035 0.000 1.107 62 T CB -0.152 68.729 68.868 0.023 0.000 0.898 62 T HN 0.169 nan 8.240 nan 0.000 0.517 63 L N 0.462 121.739 121.223 0.090 0.000 2.446 63 L HA 0.400 4.740 4.340 -0.000 0.000 0.219 63 L C 1.831 178.842 176.870 0.234 0.000 1.116 63 L CA -0.217 54.711 54.840 0.147 0.000 0.844 63 L CB -0.684 41.472 42.059 0.161 0.000 0.970 63 L HN 0.294 nan 8.230 nan 0.000 0.457 64 A N 0.813 123.702 122.820 0.115 0.000 2.520 64 A HA 0.189 4.509 4.320 -0.000 0.000 0.235 64 A C -0.754 176.943 177.584 0.187 0.000 1.065 64 A CA 0.101 52.160 52.037 0.036 0.000 0.764 64 A CB -0.210 18.762 19.000 -0.047 0.000 1.002 64 A HN 0.424 nan 8.150 nan 0.000 0.502 65 W N 1.497 122.773 121.300 -0.041 0.000 3.107 65 W HA 0.546 5.206 4.660 -0.000 0.000 0.331 65 W C -0.649 175.904 176.519 0.057 0.000 1.204 65 W CA -1.215 56.104 57.345 -0.044 0.000 1.184 65 W CB 0.877 30.228 29.460 -0.182 0.000 1.421 65 W HN 0.559 nan 8.180 nan 0.000 0.544 66 N N 1.590 120.483 118.700 0.322 0.000 2.434 66 N HA 0.038 4.778 4.740 -0.000 0.000 0.268 66 N C 0.446 176.177 175.510 0.367 0.000 1.256 66 N CA 0.958 54.165 53.050 0.262 0.000 0.914 66 N CB 1.035 39.706 38.487 0.306 0.000 1.088 66 N HN 0.601 nan 8.380 nan 0.000 0.478 67 S N 0.959 116.712 115.700 0.089 0.000 2.663 67 S HA 0.109 4.579 4.470 -0.000 0.000 0.243 67 S C 1.494 176.104 174.600 0.017 0.000 1.009 67 S CA -0.463 57.806 58.200 0.116 0.000 0.988 67 S CB 0.159 63.312 63.200 -0.079 0.000 0.896 67 S HN 0.347 nan 8.310 nan 0.000 0.502 68 S N 2.033 117.706 115.700 -0.046 0.000 2.380 68 S HA -0.121 4.349 4.470 -0.000 0.000 0.229 68 S C 0.825 175.129 174.600 -0.492 0.000 1.043 68 S CA 1.282 59.321 58.200 -0.268 0.000 1.038 68 S CB -0.322 62.716 63.200 -0.270 0.000 0.872 68 S HN 0.762 nan 8.310 nan 0.000 0.456 69 H N -0.465 118.641 119.070 0.060 0.000 2.575 69 H HA 0.493 5.049 4.556 -0.000 0.000 0.256 69 H C -0.515 174.856 175.328 0.072 0.000 1.162 69 H CA -0.128 55.944 56.048 0.040 0.000 0.969 69 H CB 0.405 30.162 29.762 -0.008 0.000 1.796 69 H HN 0.127 nan 8.280 nan 0.000 0.607 70 S N 0.909 116.737 115.700 0.213 0.000 2.618 70 S HA 0.424 4.894 4.470 -0.000 0.000 0.277 70 S C -2.621 172.141 174.600 0.270 0.000 1.138 70 S CA -1.230 57.134 58.200 0.272 0.000 0.844 70 S CB 2.508 65.987 63.200 0.465 0.000 1.127 70 S HN -0.012 nan 8.310 nan 0.000 0.474 71 P HA 0.075 nan 4.420 nan 0.000 0.265 71 P C -0.075 177.468 177.300 0.405 0.000 1.187 71 P CA 0.250 63.498 63.100 0.247 0.000 0.766 71 P CB 0.291 32.104 31.700 0.188 0.000 0.820 72 D N 1.558 122.119 120.400 0.267 0.000 2.398 72 D HA 0.004 4.644 4.640 -0.000 0.000 0.210 72 D C -0.103 176.314 176.300 0.195 0.000 1.094 72 D CA 0.358 54.468 54.000 0.182 0.000 0.839 72 D CB 0.488 41.290 40.800 0.003 0.000 0.963 72 D HN 0.414 nan 8.370 nan 0.000 0.506 73 Q N -0.017 119.976 119.800 0.322 0.000 2.377 73 Q HA 0.522 4.862 4.340 -0.000 0.000 0.279 73 Q C -1.159 174.992 176.000 0.253 0.000 1.049 73 Q CA -1.040 54.928 55.803 0.274 0.000 0.825 73 Q CB 3.285 32.091 28.738 0.114 0.000 1.401 73 Q HN 0.093 nan 8.270 nan 0.000 0.404 74 V N -2.112 117.932 119.914 0.216 0.000 3.159 74 V HA 0.736 4.856 4.120 -0.000 0.000 0.308 74 V C -0.693 175.432 176.094 0.053 0.000 1.190 74 V CA -0.806 61.543 62.300 0.081 0.000 1.037 74 V CB 2.182 33.993 31.823 -0.020 0.000 1.060 74 V HN 0.666 nan 8.190 nan 0.000 0.437 75 S N 1.100 116.810 115.700 0.018 0.000 2.480 75 S HA 0.806 5.276 4.470 -0.000 0.000 0.286 75 S C -0.449 174.149 174.600 -0.002 0.000 1.180 75 S CA -0.482 57.724 58.200 0.010 0.000 1.075 75 S CB 1.319 64.520 63.200 0.002 0.000 0.996 75 S HN 0.827 nan 8.310 nan 0.000 0.487 76 V N 5.223 125.137 119.914 -0.000 0.000 2.588 76 V HA 0.411 4.531 4.120 -0.000 0.000 0.304 76 V C -2.520 173.561 176.094 -0.022 0.000 1.042 76 V CA -2.407 59.886 62.300 -0.012 0.000 0.877 76 V CB 1.725 33.546 31.823 -0.003 0.000 0.996 76 V HN 0.594 nan 8.190 nan 0.000 0.425 77 P HA 0.146 nan 4.420 nan 0.000 0.264 77 P C 1.208 178.465 177.300 -0.072 0.000 1.193 77 P CA 0.027 63.101 63.100 -0.043 0.000 0.763 77 P CB 0.397 32.076 31.700 -0.034 0.000 0.810 78 I N 1.219 121.707 120.570 -0.137 0.000 2.530 78 I HA -0.241 3.929 4.170 -0.000 0.000 0.257 78 I C 1.587 177.628 176.117 -0.127 0.000 1.179 78 I CA 1.827 63.004 61.300 -0.204 0.000 1.440 78 I CB -0.883 36.841 38.000 -0.459 0.000 1.087 78 I HN 0.225 nan 8.210 nan 0.000 0.440 79 S N 0.337 115.983 115.700 -0.089 0.000 2.469 79 S HA -0.061 4.409 4.470 -0.000 0.000 0.238 79 S C 1.754 176.334 174.600 -0.032 0.000 0.998 79 S CA 1.165 59.330 58.200 -0.058 0.000 0.957 79 S CB -0.584 62.588 63.200 -0.045 0.000 0.764 79 S HN 0.544 nan 8.310 nan 0.000 0.514 80 S N 0.788 116.472 115.700 -0.026 0.000 2.575 80 S HA 0.457 4.927 4.470 -0.000 0.000 0.215 80 S C 0.189 174.806 174.600 0.029 0.000 0.966 80 S CA -0.279 57.918 58.200 -0.006 0.000 0.911 80 S CB -0.168 63.022 63.200 -0.017 0.000 0.780 80 S HN 0.425 nan 8.310 nan 0.000 0.514 81 L N -0.089 121.159 121.223 0.042 0.000 2.354 81 L HA 0.537 4.877 4.340 -0.000 0.000 0.264 81 L C -0.746 176.221 176.870 0.162 0.000 1.008 81 L CA -1.022 53.896 54.840 0.130 0.000 0.819 81 L CB 1.419 43.571 42.059 0.155 0.000 1.339 81 L HN 0.323 nan 8.230 nan 0.000 0.420 82 W N 2.544 123.884 121.300 0.066 0.000 2.216 82 W HA 0.498 5.158 4.660 -0.000 0.000 0.326 82 W C -1.106 175.393 176.519 -0.033 0.000 1.319 82 W CA 0.012 57.358 57.345 0.001 0.000 1.213 82 W CB 0.804 30.254 29.460 -0.018 0.000 1.171 82 W HN 0.076 nan 8.180 nan 0.000 0.557 83 V N 8.347 127.623 119.914 -1.063 0.000 2.789 83 V HA 0.373 4.493 4.120 -0.000 0.000 0.311 83 V C -1.873 173.021 176.094 -2.000 0.000 1.073 83 V CA -2.204 59.325 62.300 -1.285 0.000 0.921 83 V CB 2.010 33.474 31.823 -0.598 0.000 1.009 83 V HN 0.460 nan 8.190 nan 0.000 0.426 84 P HA 0.131 nan 4.420 nan 0.000 0.268 84 P C -0.566 176.418 177.300 -0.528 0.000 1.204 84 P CA -0.123 62.282 63.100 -1.158 0.000 0.768 84 P CB 0.322 31.643 31.700 -0.631 0.000 0.842 85 D N 3.792 124.060 120.400 -0.221 0.000 2.801 85 D HA 0.041 4.681 4.640 -0.000 0.000 0.232 85 D C -0.033 176.309 176.300 0.070 0.000 1.128 85 D CA -0.001 53.974 54.000 -0.041 0.000 1.003 85 D CB -0.637 40.230 40.800 0.112 0.000 1.110 85 D HN 0.262 nan 8.370 nan 0.000 0.477 86 L N 0.458 121.697 121.223 0.027 0.000 2.397 86 L HA 0.501 4.841 4.340 -0.000 0.000 0.271 86 L C 0.545 177.478 176.870 0.104 0.000 1.148 86 L CA -0.461 54.446 54.840 0.112 0.000 0.825 86 L CB 0.978 43.096 42.059 0.098 0.000 1.117 86 L HN 0.312 nan 8.230 nan 0.000 0.456 87 A N 2.382 125.305 122.820 0.172 0.000 2.486 87 A HA 0.785 5.105 4.320 -0.000 0.000 0.300 87 A C -0.710 176.993 177.584 0.200 0.000 1.048 87 A CA -0.558 51.517 52.037 0.063 0.000 0.696 87 A CB 1.625 20.500 19.000 -0.209 0.000 1.278 87 A HN 0.727 nan 8.150 nan 0.000 0.405 88 A N 0.922 123.851 122.820 0.182 0.000 2.302 88 A HA 0.545 4.865 4.320 -0.000 0.000 0.295 88 A C 0.035 177.799 177.584 0.300 0.000 1.235 88 A CA -0.271 51.959 52.037 0.322 0.000 0.876 88 A CB -0.339 18.957 19.000 0.493 0.000 1.133 88 A HN 0.849 nan 8.150 nan 0.000 0.533 89 Y N 1.927 122.353 120.300 0.210 0.000 2.421 89 Y HA -0.137 4.413 4.550 -0.000 0.000 0.292 89 Y C 1.911 177.922 175.900 0.186 0.000 1.136 89 Y CA 1.928 60.166 58.100 0.230 0.000 1.255 89 Y CB 0.071 38.673 38.460 0.237 0.000 0.991 89 Y HN 0.830 nan 8.280 nan 0.000 0.552 90 N N -0.321 118.595 118.700 0.362 0.000 2.234 90 N HA 0.223 4.963 4.740 -0.000 0.000 0.227 90 N C 0.110 175.819 175.510 0.332 0.000 1.151 90 N CA 0.293 53.523 53.050 0.300 0.000 0.865 90 N CB -0.213 38.429 38.487 0.258 0.000 1.066 90 N HN 0.024 nan 8.380 nan 0.000 0.515 91 A N 1.292 124.282 122.820 0.283 0.000 2.462 91 A HA 0.393 4.712 4.320 -0.000 0.000 0.243 91 A C 1.106 178.638 177.584 -0.087 0.000 1.076 91 A CA -0.392 51.625 52.037 -0.034 0.000 0.773 91 A CB -0.125 18.806 19.000 -0.116 0.000 1.010 91 A HN 0.506 nan 8.150 nan 0.000 0.493 92 I N -0.201 120.267 120.570 -0.171 0.000 4.050 92 I HA 0.308 4.478 4.170 -0.000 0.000 0.327 92 I C 0.298 176.335 176.117 -0.133 0.000 1.473 92 I CA 0.193 61.431 61.300 -0.105 0.000 1.124 92 I CB -0.085 37.886 38.000 -0.049 0.000 1.129 92 I HN 0.459 nan 8.210 nan 0.000 0.428 93 S N 1.043 116.626 115.700 -0.194 0.000 2.618 93 S HA 0.484 4.954 4.470 -0.000 0.000 0.277 93 S C -0.576 173.921 174.600 -0.171 0.000 1.138 93 S CA -0.884 57.219 58.200 -0.162 0.000 0.844 93 S CB 1.930 65.038 63.200 -0.153 0.000 1.127 93 S HN 0.334 nan 8.310 nan 0.000 0.474 94 K N 1.009 121.328 120.400 -0.134 0.000 2.350 94 K HA 0.292 4.612 4.320 -0.000 0.000 0.279 94 K C -2.556 173.976 176.600 -0.112 0.000 1.027 94 K CA -1.134 55.078 56.287 -0.125 0.000 0.969 94 K CB -0.251 32.185 32.500 -0.107 0.000 0.954 94 K HN 0.419 nan 8.250 nan 0.000 0.474 95 P HA -0.062 nan 4.420 nan 0.000 0.260 95 P C -0.892 176.363 177.300 -0.075 0.000 1.185 95 P CA 0.433 63.494 63.100 -0.066 0.000 0.763 95 P CB 0.439 32.129 31.700 -0.016 0.000 0.776 96 E N 2.982 123.128 120.200 -0.090 0.000 2.081 96 E HA 0.261 4.611 4.350 -0.000 0.000 0.281 96 E C -0.769 175.774 176.600 -0.095 0.000 0.986 96 E CA -0.800 55.551 56.400 -0.081 0.000 0.796 96 E CB 0.712 30.366 29.700 -0.076 0.000 1.085 96 E HN 0.148 nan 8.360 nan 0.000 0.398 97 V N 7.143 127.015 119.914 -0.070 0.000 2.408 97 V HA 0.050 4.170 4.120 -0.000 0.000 0.267 97 V C 1.154 177.212 176.094 -0.061 0.000 1.047 97 V CA -0.004 62.255 62.300 -0.068 0.000 0.937 97 V CB 0.974 32.785 31.823 -0.021 0.000 0.999 97 V HN 0.809 nan 8.190 nan 0.000 0.472 98 L N 3.835 125.013 121.223 -0.074 0.000 2.529 98 L HA 0.139 4.478 4.340 -0.000 0.000 0.223 98 L C 1.089 177.927 176.870 -0.053 0.000 1.113 98 L CA 0.376 55.183 54.840 -0.055 0.000 0.861 98 L CB -0.143 41.888 42.059 -0.046 0.000 1.012 98 L HN 0.820 nan 8.230 nan 0.000 0.461 99 T N -3.409 111.105 114.554 -0.067 0.000 2.942 99 T HA 0.553 4.903 4.350 -0.000 0.000 0.289 99 T C -2.640 172.036 174.700 -0.039 0.000 1.044 99 T CA -2.105 59.950 62.100 -0.076 0.000 1.023 99 T CB 1.344 70.126 68.868 -0.143 0.000 1.123 99 T HN -0.280 nan 8.240 nan 0.000 0.512 100 P HA 0.171 nan 4.420 nan 0.000 0.265 100 P C -0.470 176.857 177.300 0.045 0.000 1.193 100 P CA -0.102 62.995 63.100 -0.005 0.000 0.765 100 P CB 0.161 31.850 31.700 -0.018 0.000 0.823 101 Q N 2.173 122.011 119.800 0.062 0.000 3.181 101 Q HA 0.246 4.586 4.340 -0.000 0.000 0.293 101 Q C -0.496 175.549 176.000 0.074 0.000 1.406 101 Q CA -0.007 55.874 55.803 0.129 0.000 1.026 101 Q CB -0.371 28.408 28.738 0.068 0.000 1.630 101 Q HN 0.403 nan 8.270 nan 0.000 0.553 102 L N 0.202 121.504 121.223 0.132 0.000 2.362 102 L HA 0.815 5.155 4.340 -0.000 0.000 0.271 102 L C -0.331 176.631 176.870 0.153 0.000 1.002 102 L CA -1.048 53.831 54.840 0.066 0.000 0.818 102 L CB 1.728 43.806 42.059 0.032 0.000 1.298 102 L HN 0.209 nan 8.230 nan 0.000 0.420 103 A N 2.108 124.972 122.820 0.073 0.000 2.311 103 A HA 0.834 5.154 4.320 -0.000 0.000 0.334 103 A C -0.751 176.857 177.584 0.040 0.000 1.139 103 A CA -0.607 51.498 52.037 0.113 0.000 0.830 103 A CB 1.498 20.522 19.000 0.040 0.000 1.234 103 A HN 0.687 nan 8.150 nan 0.000 0.483 104 R N 0.477 120.987 120.500 0.016 0.000 2.294 104 R HA 0.583 4.923 4.340 -0.000 0.000 0.319 104 R C -1.532 174.753 176.300 -0.025 0.000 0.984 104 R CA -0.055 56.045 56.100 0.000 0.000 0.861 104 R CB 1.085 31.378 30.300 -0.012 0.000 1.104 104 R HN 0.443 nan 8.270 nan 0.000 0.451 105 V N 5.466 125.401 119.914 0.035 0.000 2.487 105 V HA 0.435 4.555 4.120 -0.000 0.000 0.298 105 V C -0.382 175.782 176.094 0.117 0.000 1.028 105 V CA -0.862 61.472 62.300 0.057 0.000 0.860 105 V CB 1.871 33.782 31.823 0.147 0.000 0.991 105 V HN 0.528 nan 8.190 nan 0.000 0.427 106 V N 3.610 123.505 119.914 -0.032 0.000 2.716 106 V HA 0.252 4.372 4.120 -0.000 0.000 0.304 106 V C 1.512 177.321 176.094 -0.475 0.000 1.053 106 V CA 0.358 62.568 62.300 -0.151 0.000 0.984 106 V CB 1.845 33.578 31.823 -0.149 0.000 1.021 106 V HN 1.055 nan 8.190 nan 0.000 0.467 107 S N 1.228 116.383 115.700 -0.907 0.000 2.469 107 S HA -0.178 4.292 4.470 -0.000 0.000 0.238 107 S C 1.133 175.226 174.600 -0.845 0.000 0.998 107 S CA 1.329 58.502 58.200 -1.713 0.000 0.957 107 S CB -0.481 61.756 63.200 -1.606 0.000 0.764 107 S HN 0.968 nan 8.310 nan 0.000 0.514 108 D N 0.131 120.250 120.400 -0.468 0.000 2.340 108 D HA 0.259 4.899 4.640 -0.000 0.000 0.220 108 D C 1.398 177.588 176.300 -0.183 0.000 1.039 108 D CA 0.619 54.457 54.000 -0.269 0.000 0.866 108 D CB -0.584 40.104 40.800 -0.187 0.000 0.913 108 D HN 0.613 nan 8.370 nan 0.000 0.523 109 G N -0.266 108.419 108.800 -0.191 0.000 2.179 109 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.220 109 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.220 109 G C -0.138 174.696 174.900 -0.110 0.000 0.990 109 G CA -0.302 44.744 45.100 -0.090 0.000 0.646 109 G HN 0.283 nan 8.290 nan 0.000 0.517 110 E N 0.339 120.451 120.200 -0.148 0.000 2.360 110 E HA 0.486 4.836 4.350 -0.000 0.000 0.269 110 E C 0.219 176.660 176.600 -0.266 0.000 1.022 110 E CA -0.075 56.214 56.400 -0.186 0.000 0.887 110 E CB 1.973 31.588 29.700 -0.142 0.000 0.990 110 E HN 0.286 nan 8.360 nan 0.000 0.426 111 V N 3.774 123.392 119.914 -0.494 0.000 2.604 111 V HA 0.335 4.455 4.120 -0.000 0.000 0.305 111 V C -0.523 175.206 176.094 -0.607 0.000 1.043 111 V CA -0.991 60.918 62.300 -0.651 0.000 0.888 111 V CB 1.816 32.934 31.823 -1.176 0.000 0.995 111 V HN 0.426 nan 8.190 nan 0.000 0.429 112 L N 5.206 126.233 121.223 -0.325 0.000 2.343 112 L HA 0.614 4.954 4.340 -0.000 0.000 0.278 112 L C -1.507 175.363 176.870 -0.001 0.000 0.996 112 L CA -0.361 54.389 54.840 -0.150 0.000 0.831 112 L CB 1.275 43.288 42.059 -0.077 0.000 1.232 112 L HN 0.653 nan 8.230 nan 0.000 0.413 113 Y N 6.039 126.309 120.300 -0.051 0.000 2.328 113 Y HA 0.643 5.193 4.550 -0.000 0.000 0.336 113 Y C -0.817 175.120 175.900 0.062 0.000 0.960 113 Y CA -1.280 56.853 58.100 0.055 0.000 1.134 113 Y CB 1.762 40.363 38.460 0.235 0.000 1.166 113 Y HN 0.739 nan 8.280 nan 0.000 0.464 114 M N 10.408 129.786 119.600 -0.370 0.000 2.353 114 M HA 0.383 4.863 4.480 -0.000 0.000 0.218 114 M C -2.891 173.120 176.300 -0.482 0.000 1.044 114 M CA -1.725 53.361 55.300 -0.356 0.000 0.615 114 M CB 0.736 33.212 32.600 -0.205 0.000 1.531 114 M HN 0.348 nan 8.290 nan 0.000 0.378 115 P HA 0.138 nan 4.420 nan 0.000 0.275 115 P C -0.633 176.507 177.300 -0.266 0.000 1.228 115 P CA -0.058 62.769 63.100 -0.455 0.000 0.786 115 P CB 1.386 32.803 31.700 -0.472 0.000 0.927 116 S N 2.388 117.959 115.700 -0.215 0.000 2.499 116 S HA 0.412 4.882 4.470 -0.000 0.000 0.275 116 S C -0.097 174.395 174.600 -0.181 0.000 1.257 116 S CA -0.600 57.569 58.200 -0.052 0.000 1.050 116 S CB -0.682 62.541 63.200 0.038 0.000 0.937 116 S HN 0.248 nan 8.310 nan 0.000 0.490 117 I N 4.725 125.058 120.570 -0.396 0.000 2.509 117 I HA 0.481 4.651 4.170 -0.000 0.000 0.293 117 I C 0.133 175.890 176.117 -0.599 0.000 1.020 117 I CA -0.788 60.181 61.300 -0.550 0.000 1.088 117 I CB 2.017 39.574 38.000 -0.740 0.000 1.267 117 I HN 0.515 nan 8.210 nan 0.000 0.430 118 R N 5.602 125.923 120.500 -0.298 0.000 2.387 118 R HA 0.558 4.898 4.340 -0.000 0.000 0.314 118 R C -1.193 175.045 176.300 -0.105 0.000 0.958 118 R CA -0.365 55.639 56.100 -0.160 0.000 0.846 118 R CB 1.627 31.878 30.300 -0.082 0.000 1.147 118 R HN 0.724 nan 8.270 nan 0.000 0.447 119 Q N 3.074 122.874 119.800 0.000 0.000 2.391 119 Q HA 0.354 4.694 4.340 -0.000 0.000 0.279 119 Q C -1.406 174.417 176.000 -0.295 0.000 1.028 119 Q CA -0.836 54.883 55.803 -0.139 0.000 0.836 119 Q CB 2.166 30.846 28.738 -0.097 0.000 1.414 119 Q HN 0.572 nan 8.270 nan 0.000 0.397 120 R N 1.545 121.773 120.500 -0.454 0.000 2.540 120 R HA 0.637 4.977 4.340 -0.000 0.000 0.287 120 R C -1.103 174.812 176.300 -0.642 0.000 0.980 120 R CA -0.203 55.676 56.100 -0.369 0.000 0.966 120 R CB 1.021 31.229 30.300 -0.154 0.000 1.106 120 R HN 0.359 nan 8.270 nan 0.000 0.480 121 F N -0.669 119.313 119.950 0.052 0.000 2.588 121 F HA 0.286 4.813 4.527 -0.000 0.000 0.310 121 F C 0.191 176.018 175.800 0.044 0.000 1.082 121 F CA -0.844 57.186 58.000 0.050 0.000 0.929 121 F CB 2.256 41.284 39.000 0.046 0.000 1.254 121 F HN 0.305 nan 8.300 nan 0.000 0.455 122 S N 2.321 118.168 115.700 0.245 0.000 2.438 122 S HA 0.776 5.246 4.470 -0.000 0.000 0.293 122 S C -0.622 174.076 174.600 0.163 0.000 1.141 122 S CA -0.242 58.054 58.200 0.162 0.000 1.080 122 S CB -0.202 63.070 63.200 0.120 0.000 0.978 122 S HN 0.917 nan 8.310 nan 0.000 0.479 123 c N 2.455 121.134 118.600 0.132 0.000 3.284 123 c HA 0.571 5.141 4.570 -0.000 0.000 0.348 123 c C -0.861 173.281 174.090 0.086 0.000 1.448 123 c CA -1.014 55.375 56.329 0.101 0.000 1.223 123 c CB 0.447 43.009 42.510 0.087 0.000 1.588 123 c HN 0.649 nan 8.230 nan 0.000 0.451 124 D N 0.816 121.255 120.400 0.065 0.000 2.342 124 D HA 0.337 4.977 4.640 -0.000 0.000 0.260 124 D C 0.876 177.209 176.300 0.054 0.000 1.278 124 D CA 0.229 54.258 54.000 0.047 0.000 0.910 124 D CB 1.031 41.845 40.800 0.023 0.000 1.079 124 D HN 0.464 nan 8.370 nan 0.000 0.496 125 V N 2.672 122.620 119.914 0.058 0.000 3.647 125 V HA -0.027 4.093 4.120 -0.000 0.000 0.279 125 V C 1.072 177.157 176.094 -0.015 0.000 1.314 125 V CA 0.271 62.603 62.300 0.054 0.000 1.125 125 V CB -0.590 31.298 31.823 0.109 0.000 0.907 125 V HN 0.603 nan 8.190 nan 0.000 0.434 126 S N 1.125 116.816 115.700 -0.014 0.000 2.560 126 S HA 0.412 4.882 4.470 -0.000 0.000 0.284 126 S C 1.317 175.877 174.600 -0.068 0.000 1.327 126 S CA 0.468 58.651 58.200 -0.028 0.000 1.055 126 S CB 0.847 64.038 63.200 -0.015 0.000 0.868 126 S HN 1.280 nan 8.310 nan 0.000 0.506 127 G N 1.106 109.865 108.800 -0.067 0.000 2.179 127 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.260 127 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.260 127 G C 0.605 175.422 174.900 -0.138 0.000 0.977 127 G CA 0.172 45.219 45.100 -0.090 0.000 0.641 127 G HN 1.411 nan 8.290 nan 0.000 0.533 128 V N 0.264 120.081 119.914 -0.161 0.000 2.568 128 V HA -0.028 4.092 4.120 -0.000 0.000 0.253 128 V C 1.900 177.917 176.094 -0.127 0.000 1.072 128 V CA 2.907 65.066 62.300 -0.235 0.000 1.084 128 V CB -0.002 31.725 31.823 -0.160 0.000 0.676 128 V HN 0.397 nan 8.190 nan 0.000 0.469 129 D N -0.312 120.042 120.400 -0.076 0.000 2.368 129 D HA 0.143 4.783 4.640 -0.000 0.000 0.218 129 D C 0.749 177.016 176.300 -0.056 0.000 1.112 129 D CA 0.704 54.672 54.000 -0.053 0.000 0.834 129 D CB 0.175 40.956 40.800 -0.030 0.000 0.953 129 D HN 0.706 nan 8.370 nan 0.000 0.505 130 T N -3.504 111.009 114.554 -0.068 0.000 2.938 130 T HA 0.369 4.719 4.350 -0.000 0.000 0.285 130 T C 1.302 175.965 174.700 -0.062 0.000 1.028 130 T CA -0.568 61.497 62.100 -0.058 0.000 1.005 130 T CB 1.761 70.595 68.868 -0.055 0.000 1.157 130 T HN -0.212 nan 8.240 nan 0.000 0.550 131 E N 0.679 120.849 120.200 -0.050 0.000 2.038 131 E HA -0.096 4.254 4.350 -0.000 0.000 0.195 131 E C 2.312 178.879 176.600 -0.056 0.000 1.000 131 E CA 1.729 58.101 56.400 -0.047 0.000 0.803 131 E CB -0.267 29.412 29.700 -0.036 0.000 0.750 131 E HN 0.626 nan 8.360 nan 0.000 0.448 132 S N -0.133 115.531 115.700 -0.059 0.000 2.447 132 S HA 0.067 4.537 4.470 -0.000 0.000 0.233 132 S C 0.987 175.531 174.600 -0.092 0.000 1.006 132 S CA 0.455 58.616 58.200 -0.065 0.000 0.957 132 S CB -0.360 62.806 63.200 -0.056 0.000 0.773 132 S HN 0.545 nan 8.310 nan 0.000 0.507 133 G N 0.994 109.723 108.800 -0.118 0.000 2.782 133 G HA2 0.116 4.076 3.960 -0.000 0.000 0.228 133 G HA3 0.116 4.076 3.960 -0.000 0.000 0.228 133 G C -0.295 174.466 174.900 -0.233 0.000 1.372 133 G CA -0.706 44.277 45.100 -0.195 0.000 0.862 133 G HN 0.869 nan 8.290 nan 0.000 0.547 134 A N -0.972 121.603 122.820 -0.408 0.000 2.282 134 A HA 0.890 5.210 4.320 -0.000 0.000 0.319 134 A C 0.389 177.832 177.584 -0.234 0.000 1.121 134 A CA 0.596 52.422 52.037 -0.352 0.000 0.836 134 A CB 1.352 20.054 19.000 -0.497 0.000 1.146 134 A HN 1.589 nan 8.150 nan 0.000 0.494 135 T N 1.145 115.646 114.554 -0.089 0.000 2.892 135 T HA 0.336 4.686 4.350 -0.000 0.000 0.311 135 T C -0.801 173.917 174.700 0.029 0.000 1.033 135 T CA -0.179 61.912 62.100 -0.015 0.000 0.991 135 T CB 0.355 69.203 68.868 -0.032 0.000 0.981 135 T HN 0.794 nan 8.240 nan 0.000 0.457 136 c N 5.428 124.079 118.600 0.086 0.000 2.285 136 c HA 0.689 5.259 4.570 -0.000 0.000 0.335 136 c C 0.510 174.571 174.090 -0.049 0.000 1.267 136 c CA -0.812 55.546 56.329 0.047 0.000 1.762 136 c CB -0.656 41.905 42.510 0.084 0.000 2.365 136 c HN 0.972 nan 8.230 nan 0.000 0.527 137 R N 5.923 126.398 120.500 -0.042 0.000 2.338 137 R HA 0.676 5.016 4.340 -0.000 0.000 0.317 137 R C -1.179 175.058 176.300 -0.105 0.000 0.968 137 R CA -0.471 55.592 56.100 -0.063 0.000 0.849 137 R CB 0.605 30.888 30.300 -0.028 0.000 1.128 137 R HN 0.843 nan 8.270 nan 0.000 0.448 138 I N 4.648 125.115 120.570 -0.172 0.000 2.339 138 I HA 0.243 4.413 4.170 -0.000 0.000 0.290 138 I C -0.191 175.858 176.117 -0.114 0.000 0.994 138 I CA -0.592 60.549 61.300 -0.264 0.000 1.191 138 I CB 1.684 39.332 38.000 -0.588 0.000 1.343 138 I HN 0.519 nan 8.210 nan 0.000 0.458 139 K N 8.306 128.700 120.400 -0.010 0.000 2.263 139 K HA 0.605 4.925 4.320 -0.000 0.000 0.272 139 K C -1.264 175.427 176.600 0.152 0.000 1.033 139 K CA -0.381 55.928 56.287 0.037 0.000 0.884 139 K CB 0.950 33.456 32.500 0.009 0.000 1.107 139 K HN 0.586 nan 8.250 nan 0.000 0.460 140 I N 3.305 123.948 120.570 0.122 0.000 2.509 140 I HA 0.544 4.714 4.170 -0.000 0.000 0.293 140 I C 0.159 176.416 176.117 0.233 0.000 1.020 140 I CA -0.911 60.521 61.300 0.219 0.000 1.088 140 I CB 2.127 40.208 38.000 0.136 0.000 1.267 140 I HN 0.874 nan 8.210 nan 0.000 0.430 141 G N 2.531 111.559 108.800 0.380 0.000 2.608 141 G HA2 0.342 4.302 3.960 -0.000 0.000 0.291 141 G HA3 0.342 4.302 3.960 -0.000 0.000 0.291 141 G C -1.384 173.760 174.900 0.406 0.000 1.425 141 G CA -0.502 44.814 45.100 0.360 0.000 0.787 141 G HN 0.489 nan 8.290 nan 0.000 0.484 142 S N -0.359 115.555 115.700 0.357 0.000 2.549 142 S HA 0.086 4.555 4.470 -0.000 0.000 0.283 142 S C 1.024 175.853 174.600 0.383 0.000 1.320 142 S CA -0.206 58.207 58.200 0.355 0.000 1.058 142 S CB 0.260 63.677 63.200 0.362 0.000 0.882 142 S HN 0.580 nan 8.310 nan 0.000 0.498 143 W N 3.628 124.974 121.300 0.078 0.000 2.418 143 W HA -0.092 4.568 4.660 -0.000 0.000 0.292 143 W C 1.530 177.999 176.519 -0.084 0.000 1.213 143 W CA 1.529 58.827 57.345 -0.079 0.000 1.283 143 W CB -0.117 29.265 29.460 -0.130 0.000 1.119 143 W HN 0.927 nan 8.180 nan 0.000 0.542 144 T N -4.498 110.101 114.554 0.074 0.000 3.058 144 T HA 0.189 4.539 4.350 -0.000 0.000 0.278 144 T C -0.058 174.628 174.700 -0.023 0.000 0.974 144 T CA -0.196 61.870 62.100 -0.056 0.000 0.893 144 T CB -0.329 68.468 68.868 -0.119 0.000 1.138 144 T HN -0.077 nan 8.240 nan 0.000 0.529 145 H N 2.811 122.022 119.070 0.235 0.000 2.511 145 H HA 0.404 4.960 4.556 -0.000 0.000 0.328 145 H C 0.047 175.408 175.328 0.055 0.000 1.044 145 H CA -0.598 55.490 56.048 0.067 0.000 1.212 145 H CB 1.137 30.942 29.762 0.071 0.000 1.428 145 H HN 0.565 nan 8.280 nan 0.000 0.483 146 H N -0.072 118.962 119.070 -0.060 0.000 2.548 146 H HA 0.049 4.605 4.556 -0.000 0.000 0.366 146 H C 1.410 176.636 175.328 -0.170 0.000 1.433 146 H CA -0.235 55.505 56.048 -0.512 0.000 1.443 146 H CB 0.335 29.648 29.762 -0.748 0.000 1.594 146 H HN 0.465 nan 8.280 nan 0.000 0.608 147 S N -0.587 115.143 115.700 0.050 0.000 2.440 147 S HA -0.186 4.284 4.470 -0.000 0.000 0.238 147 S C 1.637 176.301 174.600 0.108 0.000 1.010 147 S CA 1.106 59.345 58.200 0.064 0.000 0.972 147 S CB -0.363 62.837 63.200 0.001 0.000 0.774 147 S HN 0.664 nan 8.310 nan 0.000 0.501 148 R N 0.410 121.045 120.500 0.225 0.000 2.297 148 R HA 0.245 4.585 4.340 -0.000 0.000 0.197 148 R C 1.775 178.152 176.300 0.129 0.000 0.943 148 R CA 0.828 57.021 56.100 0.155 0.000 1.038 148 R CB 0.088 30.459 30.300 0.118 0.000 0.957 148 R HN 0.637 nan 8.270 nan 0.000 0.484 149 E N -0.538 119.727 120.200 0.109 0.000 2.332 149 E HA 0.213 4.563 4.350 -0.000 0.000 0.202 149 E C 0.005 176.590 176.600 -0.025 0.000 0.877 149 E CA 0.352 56.750 56.400 -0.004 0.000 0.979 149 E CB 1.006 30.685 29.700 -0.035 0.000 0.969 149 E HN 0.064 nan 8.360 nan 0.000 0.495 150 I N 1.793 122.393 120.570 0.049 0.000 2.512 150 I HA 0.186 4.356 4.170 -0.000 0.000 0.287 150 I C -0.802 175.376 176.117 0.102 0.000 1.069 150 I CA -0.709 60.634 61.300 0.072 0.000 1.056 150 I CB 2.108 40.180 38.000 0.120 0.000 1.229 150 I HN -0.043 nan 8.210 nan 0.000 0.429 151 S N 5.500 121.255 115.700 0.091 0.000 2.509 151 S HA 0.753 5.223 4.470 -0.000 0.000 0.297 151 S C -0.342 174.324 174.600 0.110 0.000 1.118 151 S CA -0.782 57.474 58.200 0.095 0.000 1.074 151 S CB 2.046 65.289 63.200 0.072 0.000 1.038 151 S HN 0.428 nan 8.310 nan 0.000 0.498 152 V N -0.751 119.229 119.914 0.111 0.000 2.459 152 V HA 0.763 4.883 4.120 -0.000 0.000 0.295 152 V C -1.181 174.967 176.094 0.090 0.000 1.029 152 V CA -0.685 61.682 62.300 0.113 0.000 0.874 152 V CB 1.072 32.968 31.823 0.123 0.000 0.985 152 V HN 0.821 nan 8.190 nan 0.000 0.438 153 D N 4.370 124.824 120.400 0.091 0.000 2.671 153 D HA 0.625 5.265 4.640 -0.000 0.000 0.232 153 D C -3.012 173.331 176.300 0.071 0.000 1.114 153 D CA -1.306 52.737 54.000 0.073 0.000 0.858 153 D CB 2.630 43.471 40.800 0.068 0.000 1.544 153 D HN 0.440 nan 8.370 nan 0.000 0.471 154 P HA 0.092 nan 4.420 nan 0.000 0.268 154 P C -0.490 176.843 177.300 0.055 0.000 1.205 154 P CA -0.188 62.942 63.100 0.050 0.000 0.771 154 P CB 0.348 32.070 31.700 0.037 0.000 0.858 155 T N 2.232 116.822 114.554 0.059 0.000 2.933 155 T HA 0.011 4.361 4.350 -0.000 0.000 0.306 155 T C 0.412 175.142 174.700 0.050 0.000 1.045 155 T CA 0.402 62.539 62.100 0.061 0.000 1.143 155 T CB -0.668 68.240 68.868 0.066 0.000 1.003 155 T HN 0.356 nan 8.240 nan 0.000 0.540 156 T N 4.577 119.160 114.554 0.048 0.000 3.826 156 T HA 0.176 4.526 4.350 -0.000 0.000 0.239 156 T C 0.240 174.965 174.700 0.042 0.000 1.007 156 T CA 0.060 62.184 62.100 0.040 0.000 1.171 156 T CB -0.638 68.251 68.868 0.036 0.000 1.153 156 T HN 0.603 nan 8.240 nan 0.000 0.854 157 E N 1.834 122.059 120.200 0.042 0.000 2.378 157 E HA 0.171 4.521 4.350 -0.000 0.000 0.282 157 E C -0.452 176.169 176.600 0.036 0.000 0.910 157 E CA -0.609 55.818 56.400 0.045 0.000 0.816 157 E CB 0.664 30.401 29.700 0.062 0.000 1.359 157 E HN 0.139 nan 8.360 nan 0.000 0.397 158 N N 1.069 119.786 118.700 0.029 0.000 2.523 158 N HA 0.011 4.751 4.740 -0.000 0.000 0.208 158 N C -0.734 174.786 175.510 0.017 0.000 1.313 158 N CA 0.296 53.358 53.050 0.020 0.000 0.853 158 N CB 0.233 38.729 38.487 0.015 0.000 1.090 158 N HN 0.131 nan 8.380 nan 0.000 0.463 159 S N 0.386 116.102 115.700 0.026 0.000 2.523 159 S HA 0.038 4.508 4.470 -0.000 0.000 0.275 159 S C 0.164 174.761 174.600 -0.005 0.000 1.281 159 S CA -0.739 57.474 58.200 0.022 0.000 1.050 159 S CB 1.118 64.355 63.200 0.061 0.000 0.937 159 S HN 0.265 nan 8.310 nan 0.000 0.492 160 D N 1.636 122.009 120.400 -0.044 0.000 2.449 160 D HA 0.001 4.641 4.640 -0.000 0.000 0.236 160 D C 0.729 176.986 176.300 -0.072 0.000 1.149 160 D CA 0.217 54.176 54.000 -0.068 0.000 0.878 160 D CB 0.608 41.348 40.800 -0.100 0.000 1.198 160 D HN 0.365 nan 8.370 nan 0.000 0.446 161 D N 0.411 120.780 120.400 -0.052 0.000 2.087 161 D HA -0.134 4.506 4.640 -0.000 0.000 0.201 161 D C 1.172 177.451 176.300 -0.035 0.000 0.980 161 D CA 1.360 55.343 54.000 -0.029 0.000 0.849 161 D CB -0.502 40.272 40.800 -0.042 0.000 1.001 161 D HN 0.416 nan 8.370 nan 0.000 0.452 162 S N 0.378 116.038 115.700 -0.066 0.000 2.767 162 S HA 0.068 4.538 4.470 -0.000 0.000 0.253 162 S C 1.176 175.749 174.600 -0.046 0.000 1.082 162 S CA -0.167 58.017 58.200 -0.027 0.000 1.148 162 S CB 0.427 63.591 63.200 -0.059 0.000 0.808 162 S HN 0.035 nan 8.310 nan 0.000 0.466 163 E N 1.363 121.447 120.200 -0.193 0.000 2.072 163 E HA -0.130 4.220 4.350 -0.000 0.000 0.191 163 E C 0.463 176.748 176.600 -0.525 0.000 0.985 163 E CA 1.515 57.650 56.400 -0.442 0.000 0.801 163 E CB -0.273 29.014 29.700 -0.689 0.000 0.750 163 E HN 0.768 nan 8.360 nan 0.000 0.452 164 Y N -1.238 119.039 120.300 -0.039 0.000 2.467 164 Y HA 0.262 4.812 4.550 -0.000 0.000 0.250 164 Y C -0.029 175.808 175.900 -0.104 0.000 1.155 164 Y CA -0.910 57.104 58.100 -0.143 0.000 1.249 164 Y CB -0.257 37.935 38.460 -0.447 0.000 1.146 164 Y HN -0.044 nan 8.280 nan 0.000 0.524 165 F N 1.307 121.221 119.950 -0.060 0.000 2.529 165 F HA 0.201 4.728 4.527 -0.000 0.000 0.365 165 F C 1.029 176.811 175.800 -0.030 0.000 1.102 165 F CA -0.539 57.440 58.000 -0.035 0.000 1.271 165 F CB 0.646 39.636 39.000 -0.015 0.000 1.120 165 F HN -0.171 nan 8.300 nan 0.000 0.579 166 S N 4.759 120.081 115.700 -0.629 0.000 2.537 166 S HA 0.005 4.475 4.470 -0.000 0.000 0.286 166 S C 1.036 175.437 174.600 -0.331 0.000 1.299 166 S CA -0.166 57.788 58.200 -0.410 0.000 1.067 166 S CB 0.448 63.430 63.200 -0.363 0.000 0.864 166 S HN 0.830 nan 8.310 nan 0.000 0.494 167 Q N 3.826 123.418 119.800 -0.347 0.000 2.488 167 Q HA -0.072 4.268 4.340 -0.000 0.000 0.211 167 Q C 0.137 175.873 176.000 -0.440 0.000 0.967 167 Q CA 1.241 56.816 55.803 -0.381 0.000 0.926 167 Q CB -0.250 28.187 28.738 -0.501 0.000 0.992 167 Q HN 0.908 nan 8.270 nan 0.000 0.506 168 Y N 0.549 120.833 120.300 -0.027 0.000 2.462 168 Y HA 0.275 4.825 4.550 -0.000 0.000 0.261 168 Y C 1.152 177.049 175.900 -0.004 0.000 1.146 168 Y CA -0.522 57.571 58.100 -0.013 0.000 1.283 168 Y CB 0.293 38.742 38.460 -0.018 0.000 1.090 168 Y HN 0.028 nan 8.280 nan 0.000 0.526 169 S N 0.733 116.467 115.700 0.058 0.000 2.566 169 S HA -0.018 4.452 4.470 -0.000 0.000 0.280 169 S C 1.517 176.224 174.600 0.179 0.000 1.343 169 S CA -0.273 58.002 58.200 0.124 0.000 1.036 169 S CB 0.648 63.888 63.200 0.067 0.000 0.866 169 S HN 0.446 nan 8.310 nan 0.000 0.526 170 R N 1.157 121.764 120.500 0.178 0.000 2.307 170 R HA 0.145 4.485 4.340 -0.000 0.000 0.199 170 R C -0.562 175.596 176.300 -0.237 0.000 1.000 170 R CA 0.464 56.508 56.100 -0.092 0.000 1.023 170 R CB 0.066 30.193 30.300 -0.289 0.000 0.908 170 R HN 0.514 nan 8.270 nan 0.000 0.473 171 F N 0.091 120.184 119.950 0.237 0.000 2.556 171 F HA 0.278 4.805 4.527 -0.000 0.000 0.327 171 F C 0.020 176.016 175.800 0.327 0.000 1.059 171 F CA -1.067 57.109 58.000 0.294 0.000 0.953 171 F CB 1.533 40.766 39.000 0.388 0.000 1.227 171 F HN -0.083 nan 8.300 nan 0.000 0.478 172 E N 1.014 121.429 120.200 0.357 0.000 2.317 172 E HA 0.612 4.962 4.350 -0.000 0.000 0.270 172 E C -1.585 174.985 176.600 -0.049 0.000 0.885 172 E CA -0.796 55.686 56.400 0.136 0.000 0.760 172 E CB 2.565 32.319 29.700 0.092 0.000 1.227 172 E HN 0.501 nan 8.360 nan 0.000 0.434 173 I N 3.327 123.716 120.570 -0.303 0.000 2.331 173 I HA 0.110 4.280 4.170 -0.000 0.000 0.292 173 I C 0.850 176.875 176.117 -0.153 0.000 0.998 173 I CA -0.478 60.636 61.300 -0.311 0.000 1.267 173 I CB 1.010 38.678 38.000 -0.552 0.000 1.386 173 I HN 0.595 nan 8.210 nan 0.000 0.476 174 L N 4.013 125.177 121.223 -0.099 0.000 2.253 174 L HA 0.261 4.601 4.340 -0.000 0.000 0.205 174 L C 0.156 176.982 176.870 -0.073 0.000 1.078 174 L CA 0.762 55.559 54.840 -0.072 0.000 0.805 174 L CB 0.020 42.044 42.059 -0.058 0.000 0.963 174 L HN 0.598 nan 8.230 nan 0.000 0.459 175 D N -1.502 118.848 120.400 -0.083 0.000 2.706 175 D HA 0.343 4.983 4.640 -0.000 0.000 0.227 175 D C -1.544 174.710 176.300 -0.076 0.000 1.233 175 D CA -0.112 53.848 54.000 -0.067 0.000 0.768 175 D CB 2.887 43.657 40.800 -0.049 0.000 1.490 175 D HN -0.351 nan 8.370 nan 0.000 0.458 176 V N 2.234 122.121 119.914 -0.045 0.000 2.443 176 V HA 0.634 4.754 4.120 -0.000 0.000 0.293 176 V C 0.103 176.199 176.094 0.003 0.000 1.021 176 V CA -0.579 61.711 62.300 -0.016 0.000 0.848 176 V CB 1.589 33.446 31.823 0.056 0.000 0.998 176 V HN 0.702 nan 8.190 nan 0.000 0.424 177 T N 1.955 116.508 114.554 -0.001 0.000 2.908 177 T HA 0.707 5.057 4.350 -0.000 0.000 0.290 177 T C -0.883 173.822 174.700 0.009 0.000 1.034 177 T CA -0.910 61.191 62.100 0.003 0.000 1.010 177 T CB 2.232 71.095 68.868 -0.007 0.000 1.068 177 T HN 0.524 nan 8.240 nan 0.000 0.481 178 Q N 1.213 121.020 119.800 0.011 0.000 2.331 178 Q HA 0.465 4.805 4.340 -0.000 0.000 0.267 178 Q C -1.073 174.931 176.000 0.007 0.000 1.006 178 Q CA -0.791 55.018 55.803 0.011 0.000 0.818 178 Q CB 2.996 31.746 28.738 0.019 0.000 1.276 178 Q HN 0.707 nan 8.270 nan 0.000 0.450 179 K N 2.572 122.973 120.400 0.002 0.000 2.413 179 K HA 0.256 4.576 4.320 -0.000 0.000 0.257 179 K C -0.959 175.644 176.600 0.004 0.000 0.946 179 K CA -0.631 55.657 56.287 0.001 0.000 0.823 179 K CB 1.096 33.593 32.500 -0.005 0.000 1.109 179 K HN 0.459 nan 8.250 nan 0.000 0.427 180 K N 3.036 123.442 120.400 0.010 0.000 2.205 180 K HA 0.312 4.632 4.320 -0.000 0.000 0.279 180 K C -0.629 175.976 176.600 0.007 0.000 1.027 180 K CA -0.535 55.761 56.287 0.015 0.000 0.932 180 K CB 1.009 33.526 32.500 0.028 0.000 1.032 180 K HN 0.416 nan 8.250 nan 0.000 0.466 181 N N 1.045 119.748 118.700 0.006 0.000 2.469 181 N HA 0.218 4.958 4.740 -0.000 0.000 0.286 181 N C -1.369 174.145 175.510 0.008 0.000 1.275 181 N CA -0.931 52.116 53.050 -0.006 0.000 0.790 181 N CB 2.142 40.612 38.487 -0.028 0.000 1.446 181 N HN 0.585 nan 8.380 nan 0.000 0.501 182 S N 0.849 116.545 115.700 -0.007 0.000 2.664 182 S HA 0.421 4.891 4.470 -0.000 0.000 0.262 182 S C -1.147 173.431 174.600 -0.036 0.000 1.229 182 S CA -0.532 57.670 58.200 0.002 0.000 1.151 182 S CB 0.006 63.202 63.200 -0.006 0.000 1.054 182 S HN 0.259 nan 8.310 nan 0.000 0.483 183 V N 4.252 124.147 119.914 -0.032 0.000 2.459 183 V HA 0.530 4.650 4.120 -0.000 0.000 0.295 183 V C 0.213 176.165 176.094 -0.238 0.000 1.029 183 V CA -0.663 61.505 62.300 -0.220 0.000 0.874 183 V CB 1.928 33.508 31.823 -0.405 0.000 0.985 183 V HN 0.752 nan 8.190 nan 0.000 0.438 184 T N 4.903 119.277 114.554 -0.300 0.000 2.743 184 T HA 0.573 4.923 4.350 -0.000 0.000 0.292 184 T C -0.706 173.794 174.700 -0.334 0.000 0.972 184 T CA -0.037 61.963 62.100 -0.167 0.000 0.967 184 T CB 0.182 69.001 68.868 -0.081 0.000 0.926 184 T HN 0.415 nan 8.240 nan 0.000 0.459 185 Y N 0.812 121.167 120.300 0.091 0.000 2.403 185 Y HA 0.281 4.831 4.550 -0.000 0.000 0.323 185 Y C 1.941 177.853 175.900 0.021 0.000 1.226 185 Y CA -0.785 57.329 58.100 0.024 0.000 1.235 185 Y CB 1.071 39.495 38.460 -0.061 0.000 1.248 185 Y HN 0.588 nan 8.280 nan 0.000 0.489 186 S N 0.006 115.802 115.700 0.159 0.000 2.399 186 S HA -0.223 4.247 4.470 -0.000 0.000 0.231 186 S C 2.044 176.691 174.600 0.078 0.000 1.022 186 S CA 1.425 59.680 58.200 0.091 0.000 0.983 186 S CB -0.644 62.599 63.200 0.072 0.000 0.803 186 S HN 0.943 nan 8.310 nan 0.000 0.480 187 C N 0.903 120.250 119.300 0.078 0.000 2.413 187 C HA 0.088 4.548 4.460 -0.000 0.000 0.277 187 C C 1.169 176.197 174.990 0.063 0.000 1.265 187 C CA -1.150 57.891 59.018 0.039 0.000 1.752 187 C CB -1.740 25.986 27.740 -0.023 0.000 1.998 187 C HN 0.551 nan 8.230 nan 0.000 0.489 188 C N 0.097 119.466 119.300 0.115 0.000 2.797 188 C HA 0.561 5.021 4.460 -0.000 0.000 0.306 188 C C -1.391 173.688 174.990 0.149 0.000 1.207 188 C CA -0.702 58.405 59.018 0.149 0.000 1.507 188 C CB 1.369 29.251 27.740 0.237 0.000 2.028 188 C HN 0.328 nan 8.230 nan 0.000 0.475 189 P HA 0.067 nan 4.420 nan 0.000 0.245 189 P C 0.137 177.440 177.300 0.005 0.000 1.206 189 P CA 1.087 64.212 63.100 0.041 0.000 0.781 189 P CB 0.525 32.233 31.700 0.012 0.000 0.994 190 E N 0.222 120.423 120.200 0.003 0.000 2.250 190 E HA 0.522 4.872 4.350 -0.000 0.000 0.269 190 E C -0.198 176.333 176.600 -0.115 0.000 1.018 190 E CA -0.814 55.488 56.400 -0.163 0.000 0.873 190 E CB 2.030 31.477 29.700 -0.422 0.000 1.134 190 E HN -0.023 nan 8.360 nan 0.000 0.403 191 A N 2.173 124.887 122.820 -0.176 0.000 2.327 191 A HA 0.454 4.774 4.320 -0.000 0.000 0.283 191 A C -1.148 176.344 177.584 -0.153 0.000 1.127 191 A CA -0.175 51.820 52.037 -0.069 0.000 0.810 191 A CB 0.125 19.090 19.000 -0.058 0.000 1.066 191 A HN 0.485 nan 8.150 nan 0.000 0.492 192 Y N 0.606 120.992 120.300 0.145 0.000 2.393 192 Y HA 0.373 4.923 4.550 -0.000 0.000 0.341 192 Y C 0.477 176.464 175.900 0.146 0.000 0.988 192 Y CA -0.430 57.794 58.100 0.206 0.000 1.078 192 Y CB 1.713 40.367 38.460 0.324 0.000 1.203 192 Y HN 0.700 nan 8.280 nan 0.000 0.453 193 E N 2.327 122.680 120.200 0.255 0.000 2.266 193 E HA 0.319 4.669 4.350 -0.000 0.000 0.277 193 E C -1.248 175.450 176.600 0.164 0.000 1.018 193 E CA -0.613 55.884 56.400 0.162 0.000 0.840 193 E CB 1.158 30.930 29.700 0.120 0.000 1.082 193 E HN 0.673 nan 8.360 nan 0.000 0.395 194 D N -0.708 119.745 120.400 0.088 0.000 2.581 194 D HA 0.405 5.045 4.640 -0.000 0.000 0.232 194 D C -1.274 175.051 176.300 0.041 0.000 1.143 194 D CA -0.776 53.259 54.000 0.058 0.000 0.881 194 D CB 1.228 41.995 40.800 -0.055 0.000 1.500 194 D HN 0.098 nan 8.370 nan 0.000 0.458 195 V N 0.651 120.592 119.914 0.046 0.000 2.435 195 V HA 0.349 4.469 4.120 -0.000 0.000 0.290 195 V C -0.227 175.870 176.094 0.004 0.000 1.030 195 V CA -0.697 61.620 62.300 0.027 0.000 0.881 195 V CB 1.333 33.179 31.823 0.038 0.000 0.983 195 V HN 0.546 nan 8.190 nan 0.000 0.445 196 E N 3.141 123.336 120.200 -0.008 0.000 2.115 196 E HA 0.438 4.788 4.350 -0.000 0.000 0.282 196 E C -1.128 175.459 176.600 -0.021 0.000 0.987 196 E CA -0.393 55.995 56.400 -0.022 0.000 0.797 196 E CB 1.956 31.642 29.700 -0.023 0.000 1.086 196 E HN 0.463 nan 8.360 nan 0.000 0.397 197 V N 3.318 123.210 119.914 -0.037 0.000 2.333 197 V HA 0.148 4.268 4.120 -0.000 0.000 0.274 197 V C -0.119 175.957 176.094 -0.029 0.000 1.028 197 V CA -0.489 61.801 62.300 -0.017 0.000 0.851 197 V CB 1.403 33.219 31.823 -0.012 0.000 1.000 197 V HN 0.585 nan 8.190 nan 0.000 0.456 198 S N 5.824 121.510 115.700 -0.023 0.000 2.410 198 S HA 0.479 4.949 4.470 -0.000 0.000 0.304 198 S C -0.380 174.173 174.600 -0.078 0.000 1.095 198 S CA -0.326 57.846 58.200 -0.047 0.000 1.089 198 S CB 0.793 63.973 63.200 -0.033 0.000 0.968 198 S HN 0.572 nan 8.310 nan 0.000 0.480 199 L N 5.304 126.434 121.223 -0.156 0.000 2.255 199 L HA 0.397 4.737 4.340 -0.000 0.000 0.289 199 L C -0.030 176.801 176.870 -0.065 0.000 1.046 199 L CA -0.021 54.647 54.840 -0.288 0.000 0.816 199 L CB 0.407 42.031 42.059 -0.725 0.000 1.197 199 L HN 0.600 nan 8.230 nan 0.000 0.427 200 N N 5.545 124.212 118.700 -0.056 0.000 2.439 200 N HA 0.432 5.172 4.740 -0.000 0.000 0.249 200 N C -1.354 174.179 175.510 0.037 0.000 1.003 200 N CA -0.396 52.648 53.050 -0.009 0.000 0.942 200 N CB 0.612 39.068 38.487 -0.052 0.000 1.115 200 N HN 0.521 nan 8.380 nan 0.000 0.505 201 F N 1.860 121.712 119.950 -0.163 0.000 2.664 201 F HA 0.661 5.188 4.527 -0.000 0.000 0.317 201 F C -1.208 174.583 175.800 -0.016 0.000 1.108 201 F CA -1.213 56.706 58.000 -0.136 0.000 0.957 201 F CB 1.113 39.984 39.000 -0.216 0.000 1.365 201 F HN 0.413 nan 8.300 nan 0.000 0.475 202 R N 0.868 121.377 120.500 0.015 0.000 2.692 202 R HA 0.485 4.825 4.340 -0.000 0.000 0.269 202 R C -1.886 174.512 176.300 0.163 0.000 1.030 202 R CA -1.162 54.910 56.100 -0.047 0.000 0.882 202 R CB 1.754 32.004 30.300 -0.084 0.000 1.250 202 R HN 0.743 nan 8.270 nan 0.000 0.465 203 K N 2.203 122.617 120.400 0.022 0.000 2.350 203 K HA 0.151 4.471 4.320 -0.000 0.000 0.279 203 K C -0.190 176.341 176.600 -0.115 0.000 1.027 203 K CA -0.220 55.946 56.287 -0.201 0.000 0.969 203 K CB 0.846 33.190 32.500 -0.260 0.000 0.954 203 K HN 0.392 nan 8.250 nan 0.000 0.474 204 K N 0.780 121.106 120.400 -0.123 0.000 2.156 204 K HA 0.062 4.382 4.320 -0.000 0.000 0.242 204 K C 0.970 177.530 176.600 -0.066 0.000 1.033 204 K CA -0.272 55.981 56.287 -0.056 0.000 0.878 204 K CB 0.292 32.778 32.500 -0.023 0.000 1.057 204 K HN 0.765 nan 8.250 nan 0.000 0.505 205 G N 0.000 108.777 108.800 -0.038 0.000 5.446 205 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 205 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 205 G CA 0.000 45.080 45.100 -0.033 0.000 0.502 205 G HN 0.000 nan 8.290 nan 0.000 0.925