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 1g60_1_B DATA FIRST_RESID 1 DATA SEQUENCE MLEINKIHQM NCFDFLDQVE NKSVQLAVID PPYNLSKADW DSFDSHNEFL DATA SEQUENCE AFTYRWIDKV LDKLDKDGSL YIFNTPFNCA FICQYLVSKG MIFQNWITWD DATA SEQUENCE KRDGMGSAKR RFSTGQETIL FFSKSKNHTF NYDEVRVPYX XXXXXXXXXX DATA SEQUENCE XGILKNGKRW FPNPNGRLCG EVWHFSSXXX XXXXXXXXXX XXXITPKPRD DATA SEQUENCE LIERIIRASS NPNDLVLDCF MGSGTTAIVA KKLGRNFIGC DMNAEYVNQA DATA SEQUENCE NFVLNQ 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.285 176.300 -0.025 0.000 1.140 1 M CA 0.000 55.286 55.300 -0.023 0.000 0.988 1 M CB 0.000 32.594 32.600 -0.010 0.000 1.302 2 L N 2.589 123.778 121.223 -0.058 0.000 2.265 2 L HA 0.456 4.798 4.340 0.004 0.000 0.289 2 L C -0.006 176.873 176.870 0.015 0.000 1.033 2 L CA 0.275 55.059 54.840 -0.093 0.000 0.814 2 L CB 1.222 43.157 42.059 -0.208 0.000 1.203 2 L HN 0.696 nan 8.230 nan 0.000 0.423 3 E N 4.379 124.681 120.200 0.171 0.000 2.344 3 E HA 0.198 4.550 4.350 0.004 0.000 0.270 3 E C -0.590 176.115 176.600 0.174 0.000 1.021 3 E CA -0.169 56.333 56.400 0.169 0.000 0.887 3 E CB 0.608 30.413 29.700 0.175 0.000 0.997 3 E HN 0.589 nan 8.360 nan 0.000 0.429 4 I N 4.083 124.666 120.570 0.022 0.000 2.612 4 I HA 0.052 4.224 4.170 0.004 0.000 0.295 4 I C 0.420 176.397 176.117 -0.232 0.000 1.011 4 I CA -0.422 60.836 61.300 -0.070 0.000 1.326 4 I CB 0.777 38.730 38.000 -0.077 0.000 1.427 4 I HN 0.694 nan 8.210 nan 0.000 0.537 5 N N 3.025 121.388 118.700 -0.561 0.000 2.754 5 N HA -0.195 4.547 4.740 0.004 0.000 0.248 5 N C -0.558 174.549 175.510 -0.670 0.000 1.093 5 N CA 0.886 53.285 53.050 -1.086 0.000 0.699 5 N CB -0.846 37.282 38.487 -0.598 0.000 1.016 5 N HN 0.649 nan 8.380 nan 0.000 0.552 6 K N 0.205 120.386 120.400 -0.364 0.000 2.527 6 K HA 0.509 4.831 4.320 0.004 0.000 0.260 6 K C -0.862 175.735 176.600 -0.004 0.000 0.937 6 K CA -0.635 55.590 56.287 -0.103 0.000 0.826 6 K CB 1.608 33.960 32.500 -0.248 0.000 1.359 6 K HN 0.035 nan 8.250 nan 0.000 0.434 7 I N 4.198 124.781 120.570 0.021 0.000 2.365 7 I HA 0.217 4.390 4.170 0.004 0.000 0.291 7 I C 0.127 176.106 176.117 -0.230 0.000 1.004 7 I CA -0.662 60.620 61.300 -0.029 0.000 1.311 7 I CB 0.818 38.810 38.000 -0.014 0.000 1.401 7 I HN 0.449 nan 8.210 nan 0.000 0.491 8 H N 5.695 124.720 119.070 -0.075 0.000 2.479 8 H HA 0.193 4.752 4.556 0.004 0.000 0.335 8 H C -0.540 174.738 175.328 -0.084 0.000 1.142 8 H CA -0.579 55.445 56.048 -0.041 0.000 1.234 8 H CB 1.789 31.574 29.762 0.039 0.000 1.503 8 H HN 0.532 nan 8.280 nan 0.000 0.510 9 Q N 3.436 123.274 119.800 0.064 0.000 2.472 9 Q HA 0.297 4.640 4.340 0.004 0.000 0.227 9 Q C -1.151 174.875 176.000 0.043 0.000 1.156 9 Q CA -0.104 55.710 55.803 0.018 0.000 0.924 9 Q CB -0.028 28.716 28.738 0.010 0.000 1.354 9 Q HN 0.521 nan 8.270 nan 0.000 0.525 10 M N 1.970 121.579 119.600 0.016 0.000 2.569 10 M HA 0.279 4.762 4.480 0.004 0.000 0.279 10 M C -0.604 175.700 176.300 0.007 0.000 1.253 10 M CA -0.801 54.527 55.300 0.047 0.000 0.867 10 M CB 2.039 34.710 32.600 0.118 0.000 1.727 10 M HN 0.413 nan 8.290 nan 0.000 0.467 11 N N 0.909 119.640 118.700 0.052 0.000 2.518 11 N HA 0.045 4.787 4.740 0.004 0.000 0.266 11 N C 1.039 176.541 175.510 -0.015 0.000 1.196 11 N CA -0.000 53.082 53.050 0.054 0.000 0.947 11 N CB 1.379 39.957 38.487 0.151 0.000 1.098 11 N HN 1.002 nan 8.380 nan 0.000 0.450 12 C N 3.379 122.556 119.300 -0.206 0.000 2.413 12 C HA -0.100 4.362 4.460 0.004 0.000 0.277 12 C C 2.299 177.132 174.990 -0.262 0.000 1.265 12 C CA 0.452 59.227 59.018 -0.406 0.000 1.752 12 C CB -1.873 25.295 27.740 -0.953 0.000 1.998 12 C HN 0.763 nan 8.230 nan 0.000 0.489 13 F N 2.015 122.012 119.950 0.079 0.000 2.146 13 F HA -0.045 4.486 4.527 0.007 0.000 0.298 13 F C 2.525 178.361 175.800 0.060 0.000 1.096 13 F CA 1.887 59.933 58.000 0.078 0.000 1.275 13 F CB -0.541 38.516 39.000 0.094 0.000 1.008 13 F HN 0.168 nan 8.300 nan 0.000 0.480 14 D N 0.075 120.614 120.400 0.231 0.000 2.117 14 D HA -0.195 4.448 4.640 0.004 0.000 0.198 14 D C 2.002 178.352 176.300 0.083 0.000 0.982 14 D CA 1.156 55.238 54.000 0.137 0.000 0.828 14 D CB -0.793 40.080 40.800 0.121 0.000 0.967 14 D HN 0.232 nan 8.370 nan 0.000 0.464 15 F N 1.755 121.677 119.950 -0.046 0.000 2.069 15 F HA -0.169 4.360 4.527 0.004 0.000 0.298 15 F C 2.169 177.917 175.800 -0.086 0.000 1.113 15 F CA 1.237 59.179 58.000 -0.098 0.000 1.214 15 F CB -0.454 38.467 39.000 -0.132 0.000 0.978 15 F HN -0.144 nan 8.300 nan 0.000 0.474 16 L N 0.136 121.268 121.223 -0.152 0.000 2.079 16 L HA -0.241 4.101 4.340 0.004 0.000 0.210 16 L C 2.003 178.748 176.870 -0.207 0.000 1.081 16 L CA 1.500 56.197 54.840 -0.238 0.000 0.752 16 L CB -0.884 41.169 42.059 -0.009 0.000 0.896 16 L HN 0.097 nan 8.230 nan 0.000 0.433 17 D N -0.636 119.707 120.400 -0.095 0.000 2.309 17 D HA -0.146 4.496 4.640 0.004 0.000 0.212 17 D C 2.250 178.470 176.300 -0.132 0.000 0.968 17 D CA 0.749 54.707 54.000 -0.071 0.000 0.882 17 D CB -0.003 40.792 40.800 -0.008 0.000 0.918 17 D HN 0.328 nan 8.370 nan 0.000 0.503 18 Q N -0.087 119.579 119.800 -0.224 0.000 2.389 18 Q HA 0.063 4.405 4.340 0.004 0.000 0.204 18 Q C 0.391 176.220 176.000 -0.284 0.000 0.944 18 Q CA 0.111 55.773 55.803 -0.235 0.000 0.908 18 Q CB 0.516 29.094 28.738 -0.265 0.000 1.002 18 Q HN 0.154 nan 8.270 nan 0.000 0.493 19 V N 2.493 122.177 119.914 -0.383 0.000 2.555 19 V HA 0.019 4.142 4.120 0.004 0.000 0.286 19 V C 0.564 176.556 176.094 -0.170 0.000 1.044 19 V CA -0.356 61.752 62.300 -0.320 0.000 1.026 19 V CB 1.016 32.602 31.823 -0.395 0.000 0.981 19 V HN 0.194 nan 8.190 nan 0.000 0.480 20 E N 4.481 124.611 120.200 -0.117 0.000 2.384 20 E HA 0.030 4.382 4.350 0.004 0.000 0.266 20 E C -0.020 176.551 176.600 -0.049 0.000 1.012 20 E CA -0.614 55.744 56.400 -0.071 0.000 0.901 20 E CB 0.457 30.125 29.700 -0.052 0.000 0.967 20 E HN 0.677 nan 8.360 nan 0.000 0.435 21 N N 3.466 122.145 118.700 -0.034 0.000 2.454 21 N HA -0.034 4.708 4.740 0.004 0.000 0.254 21 N C -0.388 175.119 175.510 -0.004 0.000 1.228 21 N CA 0.423 53.463 53.050 -0.016 0.000 0.900 21 N CB 0.525 39.006 38.487 -0.010 0.000 1.089 21 N HN 0.534 nan 8.380 nan 0.000 0.449 22 K N -1.328 119.077 120.400 0.009 0.000 3.160 22 K HA -0.177 4.145 4.320 0.004 0.000 0.280 22 K C 0.358 176.969 176.600 0.019 0.000 1.154 22 K CA 0.952 57.250 56.287 0.019 0.000 0.822 22 K CB -1.895 30.614 32.500 0.015 0.000 1.239 22 K HN 0.713 nan 8.250 nan 0.000 0.489 23 S N -1.444 114.264 115.700 0.015 0.000 2.511 23 S HA 0.184 4.656 4.470 0.004 0.000 0.214 23 S C 0.641 175.260 174.600 0.031 0.000 0.997 23 S CA -0.273 57.936 58.200 0.014 0.000 0.908 23 S CB 0.703 63.900 63.200 -0.004 0.000 0.803 23 S HN 0.077 nan 8.310 nan 0.000 0.504 24 V N 2.248 122.190 119.914 0.046 0.000 2.483 24 V HA 0.413 4.535 4.120 0.004 0.000 0.295 24 V C 0.361 176.507 176.094 0.086 0.000 1.035 24 V CA -0.515 61.827 62.300 0.069 0.000 0.896 24 V CB 1.799 33.672 31.823 0.083 0.000 0.986 24 V HN 0.170 nan 8.190 nan 0.000 0.447 25 Q N 2.556 122.411 119.800 0.092 0.000 2.297 25 Q HA 0.314 4.657 4.340 0.004 0.000 0.203 25 Q C -0.131 175.954 176.000 0.143 0.000 0.931 25 Q CA 0.606 56.473 55.803 0.107 0.000 0.885 25 Q CB 0.360 29.152 28.738 0.090 0.000 0.991 25 Q HN 0.580 nan 8.270 nan 0.000 0.498 26 L N -0.483 120.824 121.223 0.140 0.000 2.464 26 L HA 0.778 5.120 4.340 0.004 0.000 0.266 26 L C -1.917 175.058 176.870 0.176 0.000 0.965 26 L CA -0.867 54.079 54.840 0.176 0.000 0.833 26 L CB 1.905 44.049 42.059 0.142 0.000 1.296 26 L HN -0.092 nan 8.230 nan 0.000 0.405 27 A N 4.601 127.554 122.820 0.221 0.000 2.318 27 A HA 0.807 5.129 4.320 0.004 0.000 0.317 27 A C -1.370 176.367 177.584 0.255 0.000 1.159 27 A CA -0.522 51.643 52.037 0.214 0.000 0.799 27 A CB 1.503 20.637 19.000 0.224 0.000 1.194 27 A HN 0.563 nan 8.150 nan 0.000 0.479 28 V N 4.347 124.384 119.914 0.205 0.000 2.349 28 V HA 0.378 4.500 4.120 0.004 0.000 0.284 28 V C -0.686 175.560 176.094 0.253 0.000 1.014 28 V CA 0.008 62.447 62.300 0.231 0.000 0.826 28 V CB 0.621 32.518 31.823 0.123 0.000 1.009 28 V HN 0.723 nan 8.190 nan 0.000 0.431 29 I N 3.742 124.519 120.570 0.344 0.000 2.389 29 I HA 0.446 4.618 4.170 0.004 0.000 0.288 29 I C -0.634 175.745 176.117 0.437 0.000 0.999 29 I CA -0.240 61.233 61.300 0.288 0.000 1.129 29 I CB 1.954 40.077 38.000 0.204 0.000 1.288 29 I HN 0.444 nan 8.210 nan 0.000 0.444 30 D N 9.188 129.760 120.400 0.286 0.000 2.477 30 D HA 0.377 5.019 4.640 0.004 0.000 0.239 30 D C -2.525 173.845 176.300 0.117 0.000 1.102 30 D CA -1.958 52.188 54.000 0.245 0.000 0.901 30 D CB 1.348 42.074 40.800 -0.124 0.000 1.026 30 D HN 0.153 nan 8.370 nan 0.000 0.515 31 P HA 0.497 nan 4.420 nan 0.000 0.314 31 P C -2.812 174.548 177.300 0.099 0.000 1.306 31 P CA -1.838 61.047 63.100 -0.359 0.000 0.782 31 P CB 0.040 31.637 31.700 -0.171 0.000 1.337 32 P HA 0.075 nan 4.420 nan 0.000 0.266 32 P C -0.108 177.672 177.300 0.799 0.000 1.195 32 P CA 0.674 64.141 63.100 0.612 0.000 0.768 32 P CB -0.099 32.040 31.700 0.731 0.000 0.838 33 Y N 0.797 121.305 120.300 0.346 0.000 2.467 33 Y HA 0.096 4.649 4.550 0.004 0.000 0.250 33 Y C 0.996 176.766 175.900 -0.217 0.000 1.155 33 Y CA -0.499 57.700 58.100 0.165 0.000 1.249 33 Y CB 0.228 38.773 38.460 0.141 0.000 1.146 33 Y HN 0.356 nan 8.280 nan 0.000 0.524 34 N N 0.947 119.643 118.700 -0.007 0.000 2.758 34 N HA -0.204 4.538 4.740 0.004 0.000 0.248 34 N C -0.457 175.008 175.510 -0.074 0.000 1.076 34 N CA 0.431 53.380 53.050 -0.168 0.000 0.696 34 N CB -1.413 36.562 38.487 -0.855 0.000 0.979 34 N HN 0.452 nan 8.380 nan 0.000 0.550 35 L N -0.490 120.727 121.223 -0.011 0.000 2.769 35 L HA 0.262 4.604 4.340 0.004 0.000 0.240 35 L C 0.676 177.493 176.870 -0.088 0.000 1.163 35 L CA 0.192 55.012 54.840 -0.034 0.000 0.962 35 L CB -0.048 42.014 42.059 0.005 0.000 1.258 35 L HN 0.232 nan 8.230 nan 0.000 0.513 36 S N 0.176 115.807 115.700 -0.114 0.000 3.614 36 S HA -0.214 4.258 4.470 0.004 0.000 0.360 36 S C 1.160 175.619 174.600 -0.235 0.000 1.023 36 S CA 0.772 58.869 58.200 -0.172 0.000 1.114 36 S CB -1.131 61.998 63.200 -0.118 0.000 0.907 36 S HN 0.489 nan 8.310 nan 0.000 0.470 37 K N 0.162 120.366 120.400 -0.326 0.000 2.426 37 K HA 0.419 4.741 4.320 0.004 0.000 0.193 37 K C 0.723 177.058 176.600 -0.441 0.000 1.028 37 K CA 0.865 56.955 56.287 -0.328 0.000 1.047 37 K CB 0.284 32.616 32.500 -0.280 0.000 0.821 37 K HN 0.631 nan 8.250 nan 0.000 0.513 38 A N 0.596 123.035 122.820 -0.636 0.000 2.483 38 A HA 0.126 4.449 4.320 0.004 0.000 0.294 38 A C -0.604 176.601 177.584 -0.632 0.000 1.077 38 A CA -0.540 51.098 52.037 -0.665 0.000 0.633 38 A CB 0.414 18.809 19.000 -1.008 0.000 1.318 38 A HN 0.092 nan 8.150 nan 0.000 0.455 39 D N 0.158 120.308 120.400 -0.417 0.000 2.117 39 D HA -0.209 4.434 4.640 0.004 0.000 0.197 39 D C 1.606 177.735 176.300 -0.285 0.000 0.987 39 D CA 2.047 55.885 54.000 -0.271 0.000 0.829 39 D CB -0.603 40.125 40.800 -0.121 0.000 0.961 39 D HN 0.839 nan 8.370 nan 0.000 0.460 40 W N 0.861 122.077 121.300 -0.140 0.000 2.525 40 W HA 0.037 4.699 4.660 0.003 0.000 0.259 40 W C 0.347 176.743 176.519 -0.206 0.000 1.253 40 W CA 0.529 57.766 57.345 -0.179 0.000 1.262 40 W CB -0.580 28.849 29.460 -0.053 0.000 1.122 40 W HN -0.074 nan 8.180 nan 0.000 0.607 41 D N 0.910 121.029 120.400 -0.469 0.000 2.363 41 D HA 0.054 4.697 4.640 0.004 0.000 0.214 41 D C -0.325 175.897 176.300 -0.130 0.000 1.093 41 D CA 0.231 54.096 54.000 -0.225 0.000 0.837 41 D CB 0.249 40.653 40.800 -0.660 0.000 0.948 41 D HN -0.192 nan 8.370 nan 0.000 0.507 42 S N 0.212 115.708 115.700 -0.340 0.000 2.474 42 S HA 0.493 4.965 4.470 0.004 0.000 0.321 42 S C -0.656 173.680 174.600 -0.440 0.000 1.080 42 S CA -0.676 57.380 58.200 -0.240 0.000 1.106 42 S CB 0.705 63.771 63.200 -0.222 0.000 0.984 42 S HN 0.007 nan 8.310 nan 0.000 0.464 43 F N 1.047 120.979 119.950 -0.030 0.000 2.538 43 F HA 0.404 4.933 4.527 0.003 0.000 0.325 43 F C 1.165 176.970 175.800 0.009 0.000 1.066 43 F CA -1.102 56.904 58.000 0.011 0.000 0.946 43 F CB 1.139 40.195 39.000 0.093 0.000 1.199 43 F HN 0.379 nan 8.300 nan 0.000 0.473 44 D N 0.013 120.515 120.400 0.169 0.000 2.269 44 D HA -0.014 4.628 4.640 0.004 0.000 0.208 44 D C 0.450 176.816 176.300 0.110 0.000 0.963 44 D CA 1.042 55.101 54.000 0.099 0.000 0.864 44 D CB 0.168 41.009 40.800 0.068 0.000 0.936 44 D HN 0.408 nan 8.370 nan 0.000 0.505 45 S N -2.028 113.765 115.700 0.156 0.000 2.625 45 S HA 0.244 4.716 4.470 0.004 0.000 0.271 45 S C 0.454 175.156 174.600 0.170 0.000 1.161 45 S CA -0.752 57.528 58.200 0.133 0.000 0.820 45 S CB 2.102 65.362 63.200 0.099 0.000 1.137 45 S HN -0.055 nan 8.310 nan 0.000 0.470 46 H N 1.578 120.670 119.070 0.038 0.000 2.353 46 H HA 0.064 4.622 4.556 0.004 0.000 0.300 46 H C 1.598 176.918 175.328 -0.013 0.000 1.090 46 H CA 2.558 58.613 56.048 0.012 0.000 1.327 46 H CB -0.364 29.381 29.762 -0.028 0.000 1.383 46 H HN 0.593 nan 8.280 nan 0.000 0.508 47 N N 0.483 119.161 118.700 -0.036 0.000 2.149 47 N HA -0.162 4.580 4.740 0.004 0.000 0.188 47 N C 1.916 177.346 175.510 -0.133 0.000 1.019 47 N CA 1.344 54.323 53.050 -0.119 0.000 0.857 47 N CB -0.303 38.173 38.487 -0.019 0.000 0.997 47 N HN 0.643 nan 8.380 nan 0.000 0.426 48 E N -0.407 119.784 120.200 -0.015 0.000 2.072 48 E HA -0.153 4.199 4.350 0.004 0.000 0.191 48 E C 1.773 178.353 176.600 -0.033 0.000 0.985 48 E CA 0.489 56.918 56.400 0.049 0.000 0.801 48 E CB -0.147 29.666 29.700 0.188 0.000 0.750 48 E HN 0.313 nan 8.360 nan 0.000 0.452 49 F N 1.477 121.226 119.950 -0.335 0.000 2.134 49 F HA -0.160 4.369 4.527 0.004 0.000 0.299 49 F C 1.827 177.262 175.800 -0.608 0.000 1.097 49 F CA 1.375 58.875 58.000 -0.834 0.000 1.264 49 F CB -0.207 38.319 39.000 -0.789 0.000 1.001 49 F HN -0.011 nan 8.300 nan 0.000 0.479 50 L N 0.012 120.737 121.223 -0.831 0.000 2.093 50 L HA -0.137 4.205 4.340 0.004 0.000 0.208 50 L C 2.852 178.996 176.870 -1.210 0.000 1.085 50 L CA 1.030 55.133 54.840 -1.228 0.000 0.755 50 L CB -1.318 40.078 42.059 -1.105 0.000 0.904 50 L HN 0.270 nan 8.230 nan 0.000 0.435 51 A N 0.230 122.674 122.820 -0.626 0.000 1.902 51 A HA -0.279 4.044 4.320 0.004 0.000 0.217 51 A C 2.201 179.634 177.584 -0.252 0.000 1.181 51 A CA 1.668 53.486 52.037 -0.365 0.000 0.623 51 A CB -0.862 18.051 19.000 -0.145 0.000 0.818 51 A HN 0.424 nan 8.150 nan 0.000 0.443 52 F N 1.276 121.055 119.950 -0.285 0.000 2.069 52 F HA -0.182 4.346 4.527 0.003 0.000 0.298 52 F C 2.446 178.178 175.800 -0.114 0.000 1.113 52 F CA 2.451 60.440 58.000 -0.019 0.000 1.214 52 F CB -0.678 38.419 39.000 0.161 0.000 0.978 52 F HN 0.201 nan 8.300 nan 0.000 0.474 53 T N 0.049 114.293 114.554 -0.518 0.000 2.708 53 T HA -0.222 4.130 4.350 0.004 0.000 0.266 53 T C 1.679 175.750 174.700 -1.048 0.000 1.037 53 T CA 1.841 63.385 62.100 -0.926 0.000 1.146 53 T CB -0.664 67.617 68.868 -0.979 0.000 0.865 53 T HN 0.289 nan 8.240 nan 0.000 0.435 54 Y N 1.690 121.480 120.300 -0.849 0.000 2.274 54 Y HA 0.002 4.553 4.550 0.002 0.000 0.290 54 Y C 2.529 178.136 175.900 -0.489 0.000 1.145 54 Y CA 0.066 57.648 58.100 -0.863 0.000 1.203 54 Y CB -0.728 37.081 38.460 -1.085 0.000 0.984 54 Y HN 0.148 nan 8.280 nan 0.000 0.533 55 R N -0.133 120.248 120.500 -0.199 0.000 2.073 55 R HA -0.181 4.162 4.340 0.004 0.000 0.234 55 R C 2.377 178.795 176.300 0.196 0.000 1.134 55 R CA 1.866 57.959 56.100 -0.012 0.000 0.952 55 R CB -0.848 29.420 30.300 -0.052 0.000 0.850 55 R HN 0.627 nan 8.270 nan 0.000 0.433 56 W N 0.552 121.958 121.300 0.177 0.000 2.436 56 W HA -0.029 4.634 4.660 0.005 0.000 0.284 56 W C 1.467 178.022 176.519 0.061 0.000 1.225 56 W CA 0.358 57.747 57.345 0.073 0.000 1.271 56 W CB -0.702 28.634 29.460 -0.207 0.000 1.114 56 W HN -0.037 nan 8.180 nan 0.000 0.559 57 I N 1.806 122.140 120.570 -0.394 0.000 2.179 57 I HA -0.307 3.866 4.170 0.004 0.000 0.242 57 I C 2.246 178.380 176.117 0.028 0.000 1.088 57 I CA 1.907 63.057 61.300 -0.250 0.000 1.357 57 I CB -0.627 37.121 38.000 -0.420 0.000 1.051 57 I HN -0.163 nan 8.210 nan 0.000 0.409 58 D N 1.005 121.431 120.400 0.044 0.000 2.123 58 D HA -0.180 4.462 4.640 0.004 0.000 0.196 58 D C 2.191 178.544 176.300 0.089 0.000 0.992 58 D CA 1.317 55.363 54.000 0.078 0.000 0.833 58 D CB -0.151 40.698 40.800 0.083 0.000 0.954 58 D HN 0.325 nan 8.370 nan 0.000 0.455 59 K N 0.192 120.672 120.400 0.133 0.000 2.057 59 K HA -0.034 4.288 4.320 0.004 0.000 0.206 59 K C 2.210 178.883 176.600 0.121 0.000 1.050 59 K CA 0.446 56.807 56.287 0.125 0.000 0.935 59 K CB -0.107 32.490 32.500 0.163 0.000 0.715 59 K HN -0.028 nan 8.250 nan 0.000 0.439 60 V N 2.277 122.301 119.914 0.183 0.000 2.332 60 V HA -0.259 3.863 4.120 0.004 0.000 0.248 60 V C 2.214 178.387 176.094 0.132 0.000 1.055 60 V CA 1.668 64.082 62.300 0.189 0.000 1.038 60 V CB -0.482 31.534 31.823 0.322 0.000 0.651 60 V HN 0.296 nan 8.190 nan 0.000 0.450 61 L N -0.323 120.963 121.223 0.104 0.000 2.083 61 L HA -0.193 4.149 4.340 0.004 0.000 0.209 61 L C 2.286 179.186 176.870 0.051 0.000 1.083 61 L CA 1.514 56.393 54.840 0.064 0.000 0.752 61 L CB -0.817 41.255 42.059 0.021 0.000 0.899 61 L HN 0.341 nan 8.230 nan 0.000 0.433 62 D N 0.019 120.446 120.400 0.046 0.000 2.219 62 D HA -0.124 4.519 4.640 0.004 0.000 0.205 62 D C 2.123 178.441 176.300 0.029 0.000 0.970 62 D CA 0.859 54.877 54.000 0.030 0.000 0.851 62 D CB 0.013 40.827 40.800 0.024 0.000 0.943 62 D HN 0.203 nan 8.370 nan 0.000 0.488 63 K N 0.201 120.625 120.400 0.039 0.000 2.228 63 K HA 0.066 4.388 4.320 0.004 0.000 0.202 63 K C 1.039 177.668 176.600 0.049 0.000 1.051 63 K CA 0.023 56.330 56.287 0.032 0.000 0.960 63 K CB -0.119 32.400 32.500 0.032 0.000 0.743 63 K HN 0.229 nan 8.250 nan 0.000 0.458 64 L N 3.304 124.568 121.223 0.068 0.000 2.456 64 L HA -0.020 4.323 4.340 0.004 0.000 0.272 64 L C 0.767 177.674 176.870 0.062 0.000 1.189 64 L CA -0.564 54.323 54.840 0.079 0.000 0.846 64 L CB 0.159 42.275 42.059 0.096 0.000 1.111 64 L HN 0.182 nan 8.230 nan 0.000 0.475 65 D N 2.145 122.584 120.400 0.066 0.000 2.384 65 D HA -0.022 4.621 4.640 0.004 0.000 0.244 65 D C 0.937 177.274 176.300 0.061 0.000 1.251 65 D CA -0.486 53.547 54.000 0.056 0.000 0.961 65 D CB 0.571 41.403 40.800 0.054 0.000 1.116 65 D HN 0.592 nan 8.370 nan 0.000 0.484 66 K N -0.653 119.778 120.400 0.052 0.000 2.218 66 K HA -0.178 4.144 4.320 0.004 0.000 0.205 66 K C -0.033 176.609 176.600 0.070 0.000 1.046 66 K CA 1.464 57.782 56.287 0.052 0.000 0.933 66 K CB -0.147 32.377 32.500 0.041 0.000 0.728 66 K HN 0.288 nan 8.250 nan 0.000 0.454 67 D N 0.981 121.434 120.400 0.089 0.000 2.538 67 D HA 0.135 4.777 4.640 0.004 0.000 0.231 67 D C 0.239 176.636 176.300 0.162 0.000 1.229 67 D CA -0.050 54.024 54.000 0.124 0.000 0.828 67 D CB 0.756 41.627 40.800 0.119 0.000 1.035 67 D HN 0.365 nan 8.370 nan 0.000 0.495 68 G N 0.222 109.106 108.800 0.140 0.000 2.594 68 G HA2 0.327 4.289 3.960 0.004 0.000 0.243 68 G HA3 0.327 4.289 3.960 0.004 0.000 0.243 68 G C 0.130 175.153 174.900 0.205 0.000 1.229 68 G CA 0.012 45.211 45.100 0.165 0.000 0.843 68 G HN -0.004 nan 8.290 nan 0.000 0.578 69 S N -1.020 114.835 115.700 0.258 0.000 2.607 69 S HA 0.664 5.136 4.470 0.004 0.000 0.303 69 S C -1.021 173.775 174.600 0.326 0.000 1.086 69 S CA -0.462 57.939 58.200 0.336 0.000 0.995 69 S CB 1.725 65.219 63.200 0.491 0.000 1.084 69 S HN 0.648 nan 8.310 nan 0.000 0.507 70 L N 2.170 123.593 121.223 0.333 0.000 2.464 70 L HA 0.609 4.951 4.340 0.004 0.000 0.266 70 L C -2.263 174.768 176.870 0.268 0.000 0.965 70 L CA -0.292 54.737 54.840 0.315 0.000 0.833 70 L CB 1.159 43.356 42.059 0.230 0.000 1.296 70 L HN 0.708 nan 8.230 nan 0.000 0.405 71 Y N 5.361 125.779 120.300 0.196 0.000 2.376 71 Y HA 0.707 5.259 4.550 0.004 0.000 0.340 71 Y C -0.383 175.584 175.900 0.111 0.000 0.965 71 Y CA -0.572 57.585 58.100 0.095 0.000 1.078 71 Y CB 2.099 40.535 38.460 -0.041 0.000 1.193 71 Y HN 0.421 nan 8.280 nan 0.000 0.452 72 I N 4.243 124.917 120.570 0.175 0.000 2.466 72 I HA 0.312 4.484 4.170 0.004 0.000 0.289 72 I C -1.101 175.083 176.117 0.111 0.000 1.026 72 I CA -0.605 60.855 61.300 0.267 0.000 1.078 72 I CB 1.438 39.636 38.000 0.331 0.000 1.249 72 I HN 0.432 nan 8.210 nan 0.000 0.429 73 F N 5.123 125.200 119.950 0.211 0.000 2.379 73 F HA 0.500 5.029 4.527 0.004 0.000 0.332 73 F C 0.709 176.471 175.800 -0.062 0.000 1.096 73 F CA 0.121 58.206 58.000 0.141 0.000 1.105 73 F CB 0.933 40.123 39.000 0.316 0.000 1.189 73 F HN 0.486 nan 8.300 nan 0.000 0.515 74 N N -1.163 117.443 118.700 -0.157 0.000 3.373 74 N HA 0.103 4.845 4.740 0.004 0.000 0.275 74 N C -1.455 173.756 175.510 -0.498 0.000 1.489 74 N CA -0.453 52.147 53.050 -0.750 0.000 0.872 74 N CB 1.629 39.988 38.487 -0.212 0.000 1.555 74 N HN 0.562 nan 8.380 nan 0.000 0.500 75 T N -0.749 113.596 114.554 -0.349 0.000 2.860 75 T HA 0.286 4.638 4.350 0.004 0.000 0.299 75 T C -1.859 172.924 174.700 0.138 0.000 1.045 75 T CA -0.882 61.232 62.100 0.024 0.000 1.071 75 T CB 1.136 70.091 68.868 0.145 0.000 0.985 75 T HN 0.229 nan 8.240 nan 0.000 0.537 76 P HA -0.099 nan 4.420 nan 0.000 0.215 76 P C 1.260 178.842 177.300 0.471 0.000 1.157 76 P CA 0.915 64.263 63.100 0.414 0.000 0.874 76 P CB -0.153 31.808 31.700 0.435 0.000 0.790 77 F N 0.605 120.713 119.950 0.262 0.000 2.095 77 F HA -0.222 4.307 4.527 0.004 0.000 0.298 77 F C 1.846 177.906 175.800 0.433 0.000 1.104 77 F CA 1.618 59.795 58.000 0.294 0.000 1.232 77 F CB -0.540 38.568 39.000 0.179 0.000 0.987 77 F HN -0.152 nan 8.300 nan 0.000 0.475 78 N N -0.215 118.746 118.700 0.435 0.000 2.270 78 N HA -0.151 4.591 4.740 0.004 0.000 0.181 78 N C 1.893 177.619 175.510 0.361 0.000 1.016 78 N CA 1.456 54.764 53.050 0.429 0.000 0.870 78 N CB -1.001 37.739 38.487 0.421 0.000 0.979 78 N HN 0.338 nan 8.380 nan 0.000 0.431 79 C N 0.947 120.392 119.300 0.240 0.000 2.419 79 C HA 0.069 4.531 4.460 0.004 0.000 0.281 79 C C 2.790 177.965 174.990 0.307 0.000 1.336 79 C CA 0.327 59.418 59.018 0.122 0.000 1.770 79 C CB -1.237 26.323 27.740 -0.301 0.000 1.929 79 C HN 0.449 nan 8.230 nan 0.000 0.509 80 A N 0.293 123.366 122.820 0.422 0.000 1.883 80 A HA -0.162 4.160 4.320 0.004 0.000 0.217 80 A C 1.786 179.393 177.584 0.038 0.000 1.186 80 A CA 1.695 53.865 52.037 0.223 0.000 0.624 80 A CB -0.755 18.184 19.000 -0.102 0.000 0.822 80 A HN 0.526 nan 8.150 nan 0.000 0.444 81 F N -0.288 119.706 119.950 0.074 0.000 2.206 81 F HA -0.010 4.519 4.527 0.003 0.000 0.298 81 F C 2.131 178.032 175.800 0.167 0.000 1.090 81 F CA 1.106 59.173 58.000 0.112 0.000 1.323 81 F CB -0.381 38.694 39.000 0.124 0.000 1.028 81 F HN 0.100 nan 8.300 nan 0.000 0.492 82 I N -1.098 119.683 120.570 0.352 0.000 2.252 82 I HA -0.330 3.842 4.170 0.004 0.000 0.245 82 I C 2.671 178.849 176.117 0.101 0.000 1.102 82 I CA 0.952 62.384 61.300 0.219 0.000 1.385 82 I CB -0.543 37.543 38.000 0.143 0.000 1.064 82 I HN 0.332 nan 8.210 nan 0.000 0.414 83 C N 0.699 120.098 119.300 0.164 0.000 2.413 83 C HA -0.246 4.216 4.460 0.004 0.000 0.277 83 C C 2.968 178.028 174.990 0.117 0.000 1.228 83 C CA 1.820 60.977 59.018 0.232 0.000 1.731 83 C CB -0.984 27.020 27.740 0.439 0.000 2.042 83 C HN 0.559 nan 8.230 nan 0.000 0.468 84 Q N -1.722 118.121 119.800 0.072 0.000 2.124 84 Q HA -0.239 4.103 4.340 0.004 0.000 0.202 84 Q C 2.077 178.040 176.000 -0.062 0.000 0.977 84 Q CA 2.052 57.852 55.803 -0.004 0.000 0.850 84 Q CB -0.483 28.235 28.738 -0.032 0.000 0.901 84 Q HN 0.865 nan 8.270 nan 0.000 0.429 85 Y N 0.683 120.860 120.300 -0.206 0.000 2.181 85 Y HA -0.211 4.340 4.550 0.002 0.000 0.288 85 Y C 1.731 177.407 175.900 -0.373 0.000 1.146 85 Y CA 1.617 59.472 58.100 -0.408 0.000 1.164 85 Y CB -0.171 37.817 38.460 -0.787 0.000 0.982 85 Y HN 0.106 nan 8.280 nan 0.000 0.515 86 L N -1.339 119.667 121.223 -0.362 0.000 2.083 86 L HA -0.236 4.106 4.340 0.004 0.000 0.209 86 L C 2.335 178.974 176.870 -0.384 0.000 1.083 86 L CA 1.094 55.597 54.840 -0.561 0.000 0.752 86 L CB -0.763 40.611 42.059 -1.143 0.000 0.899 86 L HN 0.099 nan 8.230 nan 0.000 0.433 87 V N -0.192 119.617 119.914 -0.174 0.000 2.332 87 V HA -0.294 3.828 4.120 0.004 0.000 0.248 87 V C 2.685 178.692 176.094 -0.146 0.000 1.055 87 V CA 2.094 64.381 62.300 -0.022 0.000 1.038 87 V CB -0.668 31.173 31.823 0.030 0.000 0.651 87 V HN 0.666 nan 8.190 nan 0.000 0.450 88 S N -0.528 115.019 115.700 -0.255 0.000 2.447 88 S HA -0.138 4.334 4.470 0.004 0.000 0.233 88 S C 1.733 176.130 174.600 -0.339 0.000 1.006 88 S CA 0.800 58.830 58.200 -0.283 0.000 0.957 88 S CB -0.277 62.727 63.200 -0.328 0.000 0.773 88 S HN 0.491 nan 8.310 nan 0.000 0.507 89 K N 0.760 120.899 120.400 -0.434 0.000 2.444 89 K HA 0.231 4.553 4.320 0.004 0.000 0.193 89 K C 1.466 177.946 176.600 -0.200 0.000 1.024 89 K CA 0.671 56.739 56.287 -0.364 0.000 1.077 89 K CB -0.281 31.953 32.500 -0.442 0.000 0.833 89 K HN 0.633 nan 8.250 nan 0.000 0.517 90 G N 0.905 109.616 108.800 -0.148 0.000 2.176 90 G HA2 -0.212 3.750 3.960 0.004 0.000 0.232 90 G HA3 -0.212 3.750 3.960 0.004 0.000 0.232 90 G C 0.236 175.120 174.900 -0.027 0.000 0.986 90 G CA -0.178 44.878 45.100 -0.074 0.000 0.643 90 G HN 0.071 nan 8.290 nan 0.000 0.522 91 M N 0.879 120.466 119.600 -0.022 0.000 2.240 91 M HA 0.382 4.864 4.480 0.004 0.000 0.333 91 M C 0.659 177.097 176.300 0.229 0.000 1.110 91 M CA -0.224 55.127 55.300 0.087 0.000 1.173 91 M CB 0.395 33.013 32.600 0.030 0.000 1.458 91 M HN 0.016 nan 8.290 nan 0.000 0.458 92 I N 2.789 123.463 120.570 0.173 0.000 2.312 92 I HA 0.205 4.377 4.170 0.004 0.000 0.290 92 I C -0.223 175.757 176.117 -0.227 0.000 1.008 92 I CA -0.744 60.564 61.300 0.013 0.000 1.226 92 I CB 0.038 37.969 38.000 -0.114 0.000 1.371 92 I HN 0.506 nan 8.210 nan 0.000 0.468 93 F N 6.877 126.477 119.950 -0.584 0.000 2.484 93 F HA 0.114 4.643 4.527 0.004 0.000 0.360 93 F C 1.143 176.419 175.800 -0.873 0.000 1.101 93 F CA 0.602 57.830 58.000 -1.285 0.000 1.251 93 F CB 0.723 39.199 39.000 -0.873 0.000 1.132 93 F HN 0.476 nan 8.300 nan 0.000 0.570 94 Q N 3.645 122.404 119.800 -1.735 0.000 2.606 94 Q HA 0.258 4.601 4.340 0.004 0.000 0.215 94 Q C -0.454 174.651 176.000 -1.491 0.000 0.908 94 Q CA 0.531 55.440 55.803 -1.489 0.000 0.908 94 Q CB 0.158 27.704 28.738 -1.987 0.000 1.120 94 Q HN 0.737 nan 8.270 nan 0.000 0.628 95 N N -0.996 116.812 118.700 -1.487 0.000 2.484 95 N HA 0.187 4.930 4.740 0.004 0.000 0.269 95 N C -1.860 173.391 175.510 -0.431 0.000 1.237 95 N CA -0.559 52.011 53.050 -0.800 0.000 0.838 95 N CB 2.211 40.587 38.487 -0.184 0.000 1.593 95 N HN 0.077 nan 8.380 nan 0.000 0.485 96 W N 4.210 125.445 121.300 -0.109 0.000 2.289 96 W HA 0.504 5.166 4.660 0.003 0.000 0.342 96 W C -1.450 175.041 176.519 -0.047 0.000 0.958 96 W CA -0.420 56.973 57.345 0.080 0.000 1.492 96 W CB 0.024 29.611 29.460 0.211 0.000 1.336 96 W HN 0.446 nan 8.180 nan 0.000 0.371 97 I N 5.084 125.536 120.570 -0.197 0.000 2.441 97 I HA 0.086 4.259 4.170 0.004 0.000 0.287 97 I C 0.613 176.585 176.117 -0.242 0.000 1.049 97 I CA 0.355 61.449 61.300 -0.342 0.000 1.381 97 I CB 1.321 38.888 38.000 -0.721 0.000 1.409 97 I HN 0.056 nan 8.210 nan 0.000 0.523 98 T N 5.908 120.391 114.554 -0.118 0.000 2.758 98 T HA 0.145 4.497 4.350 0.004 0.000 0.285 98 T C -0.809 173.954 174.700 0.105 0.000 0.981 98 T CA -0.271 61.870 62.100 0.069 0.000 0.965 98 T CB 0.430 69.395 68.868 0.161 0.000 0.927 98 T HN 0.410 nan 8.240 nan 0.000 0.448 99 W N 5.260 126.558 121.300 -0.003 0.000 2.357 99 W HA 0.376 5.038 4.660 0.004 0.000 0.317 99 W C -0.559 176.024 176.519 0.107 0.000 1.101 99 W CA -1.735 55.680 57.345 0.116 0.000 1.380 99 W CB -0.053 29.546 29.460 0.233 0.000 1.266 99 W HN 0.473 nan 8.180 nan 0.000 0.419 100 D N 5.358 125.887 120.400 0.214 0.000 2.435 100 D HA 0.052 4.695 4.640 0.004 0.000 0.230 100 D C 1.106 177.402 176.300 -0.007 0.000 1.215 100 D CA 0.216 54.243 54.000 0.045 0.000 0.947 100 D CB 0.767 41.572 40.800 0.008 0.000 1.048 100 D HN 0.437 nan 8.370 nan 0.000 0.512 101 K N 2.507 122.755 120.400 -0.254 0.000 2.362 101 K HA -0.067 4.256 4.320 0.004 0.000 0.200 101 K C 0.482 177.077 176.600 -0.008 0.000 1.046 101 K CA 0.118 56.227 56.287 -0.296 0.000 0.952 101 K CB 0.003 32.169 32.500 -0.555 0.000 0.753 101 K HN 0.470 nan 8.250 nan 0.000 0.466 102 R N 1.496 122.021 120.500 0.042 0.000 3.416 102 R HA -0.123 4.219 4.340 0.004 0.000 0.263 102 R C -0.994 175.336 176.300 0.050 0.000 1.053 102 R CA 0.373 56.523 56.100 0.083 0.000 0.705 102 R CB -1.612 28.774 30.300 0.142 0.000 1.124 102 R HN 0.223 nan 8.270 nan 0.000 0.444 103 D N 0.308 120.714 120.400 0.010 0.000 2.336 103 D HA 0.175 4.817 4.640 0.004 0.000 0.249 103 D C 0.723 177.032 176.300 0.015 0.000 1.213 103 D CA 0.379 54.380 54.000 0.001 0.000 0.870 103 D CB 1.002 41.780 40.800 -0.037 0.000 1.076 103 D HN 0.372 nan 8.370 nan 0.000 0.483 104 G N 3.101 111.914 108.800 0.023 0.000 2.770 104 G HA2 0.385 4.348 3.960 0.004 0.000 0.307 104 G HA3 0.385 4.348 3.960 0.004 0.000 0.307 104 G C 0.632 175.542 174.900 0.016 0.000 0.863 104 G CA -0.387 44.727 45.100 0.024 0.000 1.595 104 G HN 0.542 nan 8.290 nan 0.000 0.496 105 M N 1.270 120.878 119.600 0.013 0.000 4.050 105 M HA 0.330 4.812 4.480 0.004 0.000 0.524 105 M C 0.470 176.775 176.300 0.008 0.000 1.863 105 M CA -0.735 54.570 55.300 0.008 0.000 0.644 105 M CB 0.564 33.164 32.600 0.001 0.000 1.477 105 M HN 0.221 nan 8.290 nan 0.000 0.570 106 G N 0.826 109.635 108.800 0.015 0.000 2.406 106 G HA2 0.469 4.432 3.960 0.004 0.000 0.251 106 G HA3 0.469 4.432 3.960 0.004 0.000 0.251 106 G C 0.418 175.323 174.900 0.009 0.000 1.271 106 G CA 0.194 45.305 45.100 0.018 0.000 0.859 106 G HN 0.619 nan 8.290 nan 0.000 0.540 107 S N -0.035 115.666 115.700 0.003 0.000 2.760 107 S HA 0.445 4.918 4.470 0.004 0.000 0.263 107 S C 0.736 175.327 174.600 -0.015 0.000 1.007 107 S CA 0.309 58.505 58.200 -0.006 0.000 1.358 107 S CB 0.077 63.272 63.200 -0.008 0.000 1.228 107 S HN 1.186 nan 8.310 nan 0.000 0.684 108 A N 1.978 124.790 122.820 -0.014 0.000 2.450 108 A HA 0.600 4.923 4.320 0.004 0.000 0.255 108 A C 0.706 178.260 177.584 -0.050 0.000 1.096 108 A CA -0.150 51.870 52.037 -0.028 0.000 0.778 108 A CB 0.308 19.295 19.000 -0.022 0.000 1.031 108 A HN 0.407 nan 8.150 nan 0.000 0.494 109 K N 0.989 121.355 120.400 -0.057 0.000 2.447 109 K HA 0.154 4.476 4.320 0.004 0.000 0.205 109 K C 0.627 177.173 176.600 -0.090 0.000 1.059 109 K CA -0.146 56.097 56.287 -0.073 0.000 1.065 109 K CB 0.582 33.050 32.500 -0.053 0.000 0.885 109 K HN 0.550 nan 8.250 nan 0.000 0.545 110 R N 1.153 121.600 120.500 -0.088 0.000 2.437 110 R HA 0.173 4.516 4.340 0.004 0.000 0.257 110 R C 0.274 176.504 176.300 -0.118 0.000 0.927 110 R CA 0.134 56.179 56.100 -0.092 0.000 1.078 110 R CB 0.500 30.762 30.300 -0.064 0.000 1.161 110 R HN 0.252 nan 8.270 nan 0.000 0.529 111 R N -1.961 118.447 120.500 -0.152 0.000 2.780 111 R HA 0.251 4.593 4.340 0.004 0.000 0.280 111 R C -1.255 174.918 176.300 -0.212 0.000 1.016 111 R CA -0.789 55.206 56.100 -0.175 0.000 0.854 111 R CB 0.055 30.331 30.300 -0.040 0.000 1.293 111 R HN -0.260 nan 8.270 nan 0.000 0.483 112 F N 1.422 121.376 119.950 0.006 0.000 2.506 112 F HA 0.203 4.732 4.527 0.004 0.000 0.351 112 F C 0.936 176.742 175.800 0.010 0.000 1.136 112 F CA 0.468 58.474 58.000 0.011 0.000 1.298 112 F CB 0.940 39.951 39.000 0.018 0.000 1.145 112 F HN 0.391 nan 8.300 nan 0.000 0.593 113 S N 0.768 116.578 115.700 0.182 0.000 2.560 113 S HA 0.214 4.686 4.470 0.004 0.000 0.284 113 S C 0.353 175.013 174.600 0.100 0.000 1.327 113 S CA -0.592 57.669 58.200 0.100 0.000 1.055 113 S CB 0.380 63.626 63.200 0.077 0.000 0.868 113 S HN 0.724 nan 8.310 nan 0.000 0.506 114 T N -0.594 113.999 114.554 0.065 0.000 2.880 114 T HA 0.811 5.163 4.350 0.004 0.000 0.279 114 T C 1.074 175.792 174.700 0.031 0.000 0.990 114 T CA -0.074 62.060 62.100 0.058 0.000 0.938 114 T CB 1.438 70.338 68.868 0.053 0.000 1.206 114 T HN 0.868 nan 8.240 nan 0.000 0.573 115 G N -0.304 108.510 108.800 0.023 0.000 3.345 115 G HA2 -0.116 3.847 3.960 0.004 0.000 0.199 115 G HA3 -0.116 3.847 3.960 0.004 0.000 0.199 115 G C 0.135 174.999 174.900 -0.060 0.000 1.057 115 G CA 0.083 45.166 45.100 -0.030 0.000 0.865 115 G HN 1.111 nan 8.290 nan 0.000 0.449 116 Q N 1.435 121.231 119.800 -0.007 0.000 2.414 116 Q HA 0.412 4.754 4.340 0.004 0.000 0.288 116 Q C -0.491 175.550 176.000 0.068 0.000 1.086 116 Q CA 0.777 56.586 55.803 0.010 0.000 0.943 116 Q CB 0.367 29.154 28.738 0.081 0.000 1.282 116 Q HN 0.509 nan 8.270 nan 0.000 0.438 117 E N 1.326 121.601 120.200 0.125 0.000 2.312 117 E HA 0.424 4.777 4.350 0.004 0.000 0.267 117 E C -1.271 175.477 176.600 0.246 0.000 0.894 117 E CA -0.902 55.653 56.400 0.259 0.000 0.773 117 E CB 2.440 32.424 29.700 0.473 0.000 1.241 117 E HN 0.647 nan 8.360 nan 0.000 0.432 118 T N 1.549 116.177 114.554 0.124 0.000 2.885 118 T HA 0.574 4.927 4.350 0.004 0.000 0.285 118 T C -0.330 174.255 174.700 -0.192 0.000 1.019 118 T CA -0.565 61.465 62.100 -0.116 0.000 1.010 118 T CB 0.622 69.277 68.868 -0.355 0.000 1.022 118 T HN 0.263 nan 8.240 nan 0.000 0.466 119 I N 2.835 123.180 120.570 -0.375 0.000 2.439 119 I HA 0.370 4.543 4.170 0.004 0.000 0.285 119 I C -0.598 175.284 176.117 -0.391 0.000 1.021 119 I CA -0.788 60.237 61.300 -0.459 0.000 1.091 119 I CB 1.425 39.048 38.000 -0.628 0.000 1.242 119 I HN 0.309 nan 8.210 nan 0.000 0.439 120 L N 6.011 127.070 121.223 -0.273 0.000 2.331 120 L HA 0.346 4.688 4.340 0.004 0.000 0.278 120 L C -0.688 176.173 176.870 -0.015 0.000 1.106 120 L CA -0.224 54.557 54.840 -0.098 0.000 0.824 120 L CB 0.834 42.949 42.059 0.093 0.000 1.142 120 L HN 0.466 nan 8.230 nan 0.000 0.443 121 F N 5.129 124.870 119.950 -0.348 0.000 2.445 121 F HA 0.601 5.130 4.527 0.004 0.000 0.348 121 F C -1.380 174.113 175.800 -0.513 0.000 1.125 121 F CA -1.402 56.204 58.000 -0.658 0.000 0.983 121 F CB 0.716 39.179 39.000 -0.896 0.000 1.198 121 F HN 0.085 nan 8.300 nan 0.000 0.436 122 F N 2.551 122.293 119.950 -0.348 0.000 2.593 122 F HA 0.711 5.241 4.527 0.005 0.000 0.320 122 F C -0.031 175.592 175.800 -0.294 0.000 1.060 122 F CA -0.526 57.236 58.000 -0.397 0.000 0.940 122 F CB 2.431 41.340 39.000 -0.151 0.000 1.268 122 F HN 0.495 nan 8.300 nan 0.000 0.475 123 S N 0.519 116.126 115.700 -0.154 0.000 2.634 123 S HA 0.500 4.972 4.470 0.004 0.000 0.296 123 S C 0.105 174.712 174.600 0.011 0.000 1.104 123 S CA -0.921 57.235 58.200 -0.072 0.000 0.920 123 S CB 2.321 65.339 63.200 -0.302 0.000 1.111 123 S HN 0.527 nan 8.310 nan 0.000 0.493 124 K N 0.648 121.084 120.400 0.059 0.000 2.296 124 K HA 0.117 4.439 4.320 0.004 0.000 0.200 124 K C 0.877 177.502 176.600 0.043 0.000 1.048 124 K CA 0.966 57.286 56.287 0.055 0.000 0.966 124 K CB -0.188 32.354 32.500 0.069 0.000 0.754 124 K HN 0.850 nan 8.250 nan 0.000 0.466 125 S N -1.160 114.572 115.700 0.055 0.000 2.776 125 S HA 0.364 4.837 4.470 0.004 0.000 0.292 125 S C 0.065 174.723 174.600 0.097 0.000 1.187 125 S CA -0.929 57.308 58.200 0.062 0.000 0.834 125 S CB 1.578 64.826 63.200 0.081 0.000 1.199 125 S HN -0.077 nan 8.310 nan 0.000 0.514 126 K N 0.358 120.822 120.400 0.106 0.000 2.444 126 K HA 0.244 4.566 4.320 0.004 0.000 0.193 126 K C 0.043 176.785 176.600 0.237 0.000 1.024 126 K CA 0.103 56.492 56.287 0.170 0.000 1.077 126 K CB -0.180 32.367 32.500 0.078 0.000 0.833 126 K HN 0.389 nan 8.250 nan 0.000 0.517 127 N N 1.702 120.516 118.700 0.190 0.000 2.380 127 N HA -0.011 4.732 4.740 0.004 0.000 0.255 127 N C -0.322 175.249 175.510 0.102 0.000 1.158 127 N CA -0.064 53.044 53.050 0.096 0.000 0.878 127 N CB 0.182 38.710 38.487 0.068 0.000 1.138 127 N HN 0.371 nan 8.380 nan 0.000 0.509 128 H N -0.664 118.464 119.070 0.097 0.000 2.660 128 H HA 0.180 4.739 4.556 0.004 0.000 0.374 128 H C -0.248 175.194 175.328 0.190 0.000 1.291 128 H CA 0.172 56.309 56.048 0.148 0.000 1.437 128 H CB 0.047 29.914 29.762 0.175 0.000 1.509 128 H HN -0.241 nan 8.280 nan 0.000 0.614 129 T N 1.952 116.616 114.554 0.182 0.000 2.814 129 T HA 0.252 4.604 4.350 0.004 0.000 0.297 129 T C -0.745 174.114 174.700 0.266 0.000 0.956 129 T CA -0.050 62.131 62.100 0.135 0.000 1.123 129 T CB -0.536 68.406 68.868 0.124 0.000 0.902 129 T HN 0.452 nan 8.240 nan 0.000 0.528 130 F N 4.303 124.279 119.950 0.044 0.000 2.828 130 F HA 0.332 4.862 4.527 0.004 0.000 0.355 130 F C -0.330 175.532 175.800 0.104 0.000 1.200 130 F CA -1.084 57.009 58.000 0.156 0.000 1.062 130 F CB 0.947 40.087 39.000 0.232 0.000 1.351 130 F HN 0.383 nan 8.300 nan 0.000 0.504 131 N N 6.355 124.801 118.700 -0.423 0.000 3.124 131 N HA -0.004 4.738 4.740 0.004 0.000 0.284 131 N C 0.930 176.157 175.510 -0.472 0.000 1.209 131 N CA -0.066 52.749 53.050 -0.392 0.000 1.149 131 N CB -0.074 38.232 38.487 -0.302 0.000 1.434 131 N HN 0.763 nan 8.380 nan 0.000 0.529 132 Y N -0.637 119.535 120.300 -0.213 0.000 2.315 132 Y HA -0.039 4.513 4.550 0.004 0.000 0.288 132 Y C 1.134 177.007 175.900 -0.045 0.000 1.154 132 Y CA 0.799 58.865 58.100 -0.057 0.000 1.229 132 Y CB -0.196 38.394 38.460 0.217 0.000 0.980 132 Y HN 0.060 nan 8.280 nan 0.000 0.540 133 D N 0.215 120.358 120.400 -0.427 0.000 2.355 133 D HA -0.057 4.585 4.640 0.004 0.000 0.218 133 D C 1.292 177.502 176.300 -0.150 0.000 1.004 133 D CA 0.532 54.416 54.000 -0.193 0.000 0.880 133 D CB 0.000 40.633 40.800 -0.278 0.000 0.911 133 D HN 0.524 nan 8.370 nan 0.000 0.528 134 E N -0.123 119.961 120.200 -0.193 0.000 2.474 134 E HA 0.022 4.374 4.350 0.004 0.000 0.195 134 E C 1.237 177.755 176.600 -0.136 0.000 1.039 134 E CA 0.192 56.498 56.400 -0.157 0.000 0.881 134 E CB 1.084 30.674 29.700 -0.184 0.000 0.970 134 E HN 0.194 nan 8.360 nan 0.000 0.486 135 V N -2.066 117.775 119.914 -0.123 0.000 3.017 135 V HA 0.377 4.499 4.120 0.004 0.000 0.354 135 V C 0.352 176.404 176.094 -0.071 0.000 1.389 135 V CA -0.703 61.527 62.300 -0.117 0.000 1.163 135 V CB -0.147 31.581 31.823 -0.158 0.000 1.178 135 V HN -0.119 nan 8.190 nan 0.000 0.547 136 R N 1.238 121.714 120.500 -0.040 0.000 2.734 136 R HA 0.532 4.874 4.340 0.004 0.000 0.266 136 R C 0.022 176.283 176.300 -0.065 0.000 1.044 136 R CA 0.689 56.771 56.100 -0.030 0.000 1.128 136 R CB 1.377 31.674 30.300 -0.005 0.000 1.010 136 R HN 0.619 nan 8.270 nan 0.000 0.461 137 V N -0.579 119.279 119.914 -0.092 0.000 3.074 137 V HA 0.595 4.717 4.120 0.004 0.000 0.314 137 V C -2.584 173.439 176.094 -0.117 0.000 1.117 137 V CA -3.141 59.096 62.300 -0.104 0.000 1.014 137 V CB 1.881 33.631 31.823 -0.122 0.000 1.057 137 V HN 0.575 nan 8.190 nan 0.000 0.438 138 P HA 0.248 nan 4.420 nan 0.000 0.269 138 P C -0.961 176.311 177.300 -0.046 0.000 1.215 138 P CA 0.215 63.314 63.100 -0.001 0.000 0.780 138 P CB 0.075 31.790 31.700 0.024 0.000 0.898 153 I N 1.581 122.149 120.570 -0.005 0.000 2.365 153 I HA 0.394 4.566 4.170 0.004 0.000 0.291 153 I C -0.249 175.962 176.117 0.157 0.000 1.004 153 I CA -0.558 60.781 61.300 0.066 0.000 1.311 153 I CB 1.622 39.656 38.000 0.057 0.000 1.401 153 I HN 0.339 nan 8.210 nan 0.000 0.491 154 L N 8.280 129.575 121.223 0.120 0.000 2.331 154 L HA 0.369 4.712 4.340 0.004 0.000 0.278 154 L C -0.322 176.663 176.870 0.191 0.000 1.106 154 L CA 0.351 55.280 54.840 0.149 0.000 0.824 154 L CB 0.192 42.299 42.059 0.080 0.000 1.142 154 L HN 0.596 nan 8.230 nan 0.000 0.443 155 K N 5.177 125.757 120.400 0.299 0.000 2.635 155 K HA 0.237 4.560 4.320 0.004 0.000 0.266 155 K C -0.630 176.158 176.600 0.314 0.000 1.033 155 K CA -0.275 56.134 56.287 0.203 0.000 0.919 155 K CB 0.440 32.904 32.500 -0.059 0.000 1.289 155 K HN 0.857 nan 8.250 nan 0.000 0.463 156 N N 2.819 121.620 118.700 0.169 0.000 2.776 156 N HA -0.229 4.514 4.740 0.004 0.000 0.249 156 N C 0.479 176.079 175.510 0.149 0.000 1.111 156 N CA 0.748 53.891 53.050 0.154 0.000 0.711 156 N CB -0.788 37.810 38.487 0.186 0.000 1.065 156 N HN 1.080 nan 8.380 nan 0.000 0.556 157 G N -0.705 108.168 108.800 0.121 0.000 2.225 157 G HA2 -0.344 3.618 3.960 0.004 0.000 0.254 157 G HA3 -0.344 3.618 3.960 0.004 0.000 0.254 157 G C 0.101 175.026 174.900 0.042 0.000 0.988 157 G CA 1.044 46.185 45.100 0.068 0.000 0.625 157 G HN 0.444 nan 8.290 nan 0.000 0.527 158 K N -0.116 120.339 120.400 0.091 0.000 2.211 158 K HA 0.752 5.074 4.320 0.004 0.000 0.237 158 K C 0.117 176.639 176.600 -0.131 0.000 1.002 158 K CA -0.959 55.261 56.287 -0.112 0.000 0.885 158 K CB 0.879 33.180 32.500 -0.331 0.000 1.136 158 K HN 0.028 nan 8.250 nan 0.000 0.448 159 R N 0.994 121.262 120.500 -0.387 0.000 2.494 159 R HA 0.356 4.698 4.340 0.004 0.000 0.305 159 R C -1.261 174.729 176.300 -0.517 0.000 0.959 159 R CA -0.544 55.391 56.100 -0.275 0.000 0.864 159 R CB 1.009 31.171 30.300 -0.231 0.000 1.159 159 R HN 0.574 nan 8.270 nan 0.000 0.446 160 W N 2.010 123.190 121.300 -0.200 0.000 2.950 160 W HA 0.468 5.131 4.660 0.004 0.000 0.340 160 W C -0.400 175.968 176.519 -0.250 0.000 1.139 160 W CA -0.600 56.630 57.345 -0.192 0.000 1.188 160 W CB 1.014 30.430 29.460 -0.074 0.000 1.426 160 W HN 0.347 nan 8.180 nan 0.000 0.531 161 F N 3.519 123.567 119.950 0.162 0.000 2.385 161 F HA 0.435 4.964 4.527 0.004 0.000 0.336 161 F C -1.147 174.633 175.800 -0.033 0.000 1.100 161 F CA -1.986 56.032 58.000 0.031 0.000 1.116 161 F CB 0.681 39.692 39.000 0.018 0.000 1.166 161 F HN -0.086 nan 8.300 nan 0.000 0.511 162 P HA -0.067 nan 4.420 nan 0.000 0.269 162 P C -0.726 176.561 177.300 -0.022 0.000 1.215 162 P CA -0.341 62.512 63.100 -0.412 0.000 0.780 162 P CB 0.523 31.714 31.700 -0.849 0.000 0.898 163 N N 3.043 121.847 118.700 0.173 0.000 2.411 163 N HA -0.022 4.720 4.740 0.004 0.000 0.261 163 N C -1.216 174.415 175.510 0.202 0.000 1.248 163 N CA -1.270 51.911 53.050 0.219 0.000 0.885 163 N CB 0.316 38.964 38.487 0.269 0.000 1.062 163 N HN 0.257 nan 8.380 nan 0.000 0.471 164 P HA -0.043 nan 4.420 nan 0.000 0.226 164 P C 0.140 177.495 177.300 0.092 0.000 1.153 164 P CA 0.841 63.989 63.100 0.080 0.000 0.777 164 P CB 0.451 32.169 31.700 0.030 0.000 0.794 165 N N -0.265 118.498 118.700 0.105 0.000 2.353 165 N HA 0.149 4.891 4.740 0.004 0.000 0.185 165 N C 1.189 176.752 175.510 0.088 0.000 1.098 165 N CA 1.082 54.179 53.050 0.078 0.000 0.872 165 N CB 0.328 38.854 38.487 0.065 0.000 0.970 165 N HN 0.203 nan 8.380 nan 0.000 0.467 166 G N 1.031 109.931 108.800 0.167 0.000 2.541 166 G HA2 -0.163 3.800 3.960 0.004 0.000 0.686 166 G HA3 -0.163 3.800 3.960 0.004 0.000 0.686 166 G C -0.696 174.172 174.900 -0.053 0.000 1.286 166 G CA -0.656 44.497 45.100 0.089 0.000 0.894 166 G HN 0.449 nan 8.290 nan 0.000 0.575 167 R N -0.555 119.706 120.500 -0.399 0.000 2.596 167 R HA 0.789 5.131 4.340 0.004 0.000 0.267 167 R C 0.288 176.495 176.300 -0.156 0.000 1.026 167 R CA -1.039 54.815 56.100 -0.411 0.000 1.087 167 R CB 0.957 30.768 30.300 -0.814 0.000 1.132 167 R HN 0.527 nan 8.270 nan 0.000 0.531 168 L N 1.386 122.568 121.223 -0.067 0.000 2.490 168 L HA 0.044 4.387 4.340 0.004 0.000 0.274 168 L C 0.560 177.448 176.870 0.030 0.000 1.201 168 L CA -0.510 54.348 54.840 0.030 0.000 0.869 168 L CB 0.515 42.603 42.059 0.049 0.000 1.123 168 L HN 0.691 nan 8.230 nan 0.000 0.484 169 C N 3.859 123.211 119.300 0.086 0.000 2.653 169 C HA 0.479 4.942 4.460 0.004 0.000 0.421 169 C C 1.135 176.246 174.990 0.202 0.000 1.334 169 C CA -0.224 58.854 59.018 0.100 0.000 1.885 169 C CB -0.591 27.195 27.740 0.077 0.000 2.645 169 C HN 0.916 nan 8.230 nan 0.000 0.601 170 G N 3.269 112.202 108.800 0.222 0.000 2.736 170 G HA2 0.365 4.328 3.960 0.004 0.000 0.229 170 G HA3 0.365 4.328 3.960 0.004 0.000 0.229 170 G C 0.234 175.402 174.900 0.446 0.000 1.380 170 G CA -0.169 45.090 45.100 0.264 0.000 1.040 170 G HN 0.804 nan 8.290 nan 0.000 0.568 171 E N -1.565 118.815 120.200 0.299 0.000 2.476 171 E HA 0.158 4.510 4.350 0.004 0.000 0.199 171 E C -0.191 176.438 176.600 0.048 0.000 1.021 171 E CA -0.056 56.451 56.400 0.179 0.000 0.907 171 E CB 1.181 30.942 29.700 0.101 0.000 0.974 171 E HN 0.049 nan 8.360 nan 0.000 0.489 172 V N 2.474 122.514 119.914 0.209 0.000 2.333 172 V HA 0.166 4.289 4.120 0.004 0.000 0.274 172 V C -0.804 175.425 176.094 0.224 0.000 1.028 172 V CA -0.600 61.775 62.300 0.125 0.000 0.851 172 V CB 0.220 32.118 31.823 0.126 0.000 1.000 172 V HN 0.151 nan 8.190 nan 0.000 0.456 173 W N 3.282 124.520 121.300 -0.103 0.000 2.551 173 W HA 0.622 5.284 4.660 0.005 0.000 0.330 173 W C -0.153 176.217 176.519 -0.249 0.000 1.063 173 W CA -1.199 56.082 57.345 -0.108 0.000 1.222 173 W CB 0.872 30.422 29.460 0.149 0.000 1.349 173 W HN 0.588 nan 8.180 nan 0.000 0.536 174 H N 1.768 120.926 119.070 0.147 0.000 2.646 174 H HA 0.540 5.098 4.556 0.004 0.000 0.328 174 H C -1.257 173.980 175.328 -0.152 0.000 0.998 174 H CA -0.687 55.450 56.048 0.149 0.000 1.225 174 H CB 0.837 30.646 29.762 0.078 0.000 1.457 174 H HN 0.124 nan 8.280 nan 0.000 0.505 175 F N 1.232 121.470 119.950 0.480 0.000 2.585 175 F HA 0.293 4.822 4.527 0.004 0.000 0.319 175 F C 0.510 176.571 175.800 0.434 0.000 1.165 175 F CA -0.951 57.251 58.000 0.336 0.000 0.949 175 F CB 1.821 40.915 39.000 0.157 0.000 1.218 175 F HN 0.576 nan 8.300 nan 0.000 0.453 176 S N 0.875 116.845 115.700 0.450 0.000 2.647 176 S HA 0.218 4.691 4.470 0.004 0.000 0.251 176 S C 0.572 175.399 174.600 0.379 0.000 1.320 176 S CA -0.481 57.924 58.200 0.342 0.000 0.968 176 S CB 0.611 63.940 63.200 0.214 0.000 1.005 176 S HN 0.662 nan 8.310 nan 0.000 0.576 195 T N 3.813 118.347 114.554 -0.034 0.000 2.801 195 T HA 0.513 4.865 4.350 0.004 0.000 0.306 195 T C -2.451 172.218 174.700 -0.051 0.000 1.020 195 T CA -1.014 61.066 62.100 -0.033 0.000 0.948 195 T CB 0.576 69.441 68.868 -0.005 0.000 0.962 195 T HN 0.465 nan 8.240 nan 0.000 0.465 196 P HA 0.102 nan 4.420 nan 0.000 0.265 196 P C 0.164 177.419 177.300 -0.075 0.000 1.187 196 P CA -0.305 62.730 63.100 -0.109 0.000 0.766 196 P CB 0.561 32.191 31.700 -0.116 0.000 0.820 197 K N 3.522 123.837 120.400 -0.142 0.000 2.319 197 K HA 0.212 4.534 4.320 0.004 0.000 0.265 197 K C -2.214 174.290 176.600 -0.160 0.000 1.000 197 K CA -1.566 54.621 56.287 -0.167 0.000 0.943 197 K CB -0.541 31.746 32.500 -0.355 0.000 0.950 197 K HN 0.305 nan 8.250 nan 0.000 0.485 198 P HA 0.104 nan 4.420 nan 0.000 0.267 198 P C 0.572 177.713 177.300 -0.265 0.000 1.205 198 P CA -0.108 62.886 63.100 -0.177 0.000 0.765 198 P CB 0.524 32.103 31.700 -0.202 0.000 0.828 199 R N 2.416 122.805 120.500 -0.186 0.000 2.096 199 R HA -0.123 4.219 4.340 0.004 0.000 0.235 199 R C 0.941 177.089 176.300 -0.252 0.000 1.127 199 R CA 1.473 57.458 56.100 -0.192 0.000 0.968 199 R CB -0.891 29.331 30.300 -0.129 0.000 0.861 199 R HN 0.504 nan 8.270 nan 0.000 0.440 200 D N 1.064 121.302 120.400 -0.271 0.000 2.178 200 D HA -0.127 4.516 4.640 0.004 0.000 0.201 200 D C 1.952 177.840 176.300 -0.686 0.000 0.980 200 D CA 0.579 54.393 54.000 -0.310 0.000 0.842 200 D CB -0.221 40.538 40.800 -0.069 0.000 0.948 200 D HN 0.145 nan 8.370 nan 0.000 0.472 201 L N 0.254 120.801 121.223 -1.127 0.000 2.027 201 L HA -0.136 4.207 4.340 0.004 0.000 0.206 201 L C 1.990 178.542 176.870 -0.529 0.000 1.074 201 L CA 0.936 55.011 54.840 -1.274 0.000 0.745 201 L CB -0.013 41.342 42.059 -1.173 0.000 0.898 201 L HN -0.061 nan 8.230 nan 0.000 0.433 202 I N 0.247 120.591 120.570 -0.377 0.000 2.315 202 I HA -0.277 3.896 4.170 0.004 0.000 0.248 202 I C 2.464 178.438 176.117 -0.238 0.000 1.117 202 I CA 1.488 62.654 61.300 -0.223 0.000 1.404 202 I CB -1.257 36.633 38.000 -0.184 0.000 1.071 202 I HN 0.517 nan 8.210 nan 0.000 0.419 203 E N 1.429 121.476 120.200 -0.255 0.000 2.110 203 E HA -0.273 4.079 4.350 0.004 0.000 0.193 203 E C 2.418 178.884 176.600 -0.223 0.000 0.988 203 E CA 1.145 57.421 56.400 -0.207 0.000 0.804 203 E CB -0.084 29.510 29.700 -0.176 0.000 0.745 203 E HN 0.350 nan 8.360 nan 0.000 0.458 204 R N 0.535 120.868 120.500 -0.279 0.000 2.091 204 R HA -0.150 4.193 4.340 0.004 0.000 0.238 204 R C 2.368 178.500 176.300 -0.280 0.000 1.136 204 R CA 1.757 57.678 56.100 -0.299 0.000 0.959 204 R CB -0.307 29.723 30.300 -0.450 0.000 0.856 204 R HN 0.280 nan 8.270 nan 0.000 0.437 205 I N 0.437 120.831 120.570 -0.294 0.000 2.179 205 I HA -0.280 3.892 4.170 0.004 0.000 0.242 205 I C 2.277 178.174 176.117 -0.367 0.000 1.088 205 I CA 1.318 62.351 61.300 -0.445 0.000 1.357 205 I CB -0.160 37.461 38.000 -0.633 0.000 1.051 205 I HN 0.240 nan 8.210 nan 0.000 0.409 206 I N 0.157 120.570 120.570 -0.260 0.000 2.439 206 I HA -0.206 3.966 4.170 0.004 0.000 0.251 206 I C 2.653 178.678 176.117 -0.152 0.000 1.139 206 I CA 1.019 62.214 61.300 -0.174 0.000 1.438 206 I CB -0.299 37.623 38.000 -0.129 0.000 1.085 206 I HN 0.139 nan 8.210 nan 0.000 0.427 207 R N 0.679 121.075 120.500 -0.173 0.000 2.092 207 R HA -0.089 4.254 4.340 0.004 0.000 0.231 207 R C 2.437 178.610 176.300 -0.211 0.000 1.119 207 R CA 1.408 57.407 56.100 -0.168 0.000 0.970 207 R CB -0.363 29.836 30.300 -0.167 0.000 0.864 207 R HN 0.330 nan 8.270 nan 0.000 0.440 208 A N 0.214 122.876 122.820 -0.264 0.000 1.898 208 A HA -0.056 4.266 4.320 0.004 0.000 0.216 208 A C 1.758 179.162 177.584 -0.300 0.000 1.181 208 A CA 1.426 53.214 52.037 -0.415 0.000 0.620 208 A CB 0.041 18.798 19.000 -0.405 0.000 0.819 208 A HN 0.181 nan 8.150 nan 0.000 0.442 209 S N -0.720 114.914 115.700 -0.110 0.000 2.664 209 S HA 0.357 4.829 4.470 0.004 0.000 0.245 209 S C 0.006 174.659 174.600 0.088 0.000 1.019 209 S CA 0.271 58.527 58.200 0.093 0.000 0.996 209 S CB -0.079 63.263 63.200 0.236 0.000 0.878 209 S HN 0.814 nan 8.310 nan 0.000 0.493 210 S N 0.741 116.444 115.700 0.005 0.000 2.625 210 S HA 0.630 5.102 4.470 0.004 0.000 0.271 210 S C -1.579 173.011 174.600 -0.017 0.000 1.161 210 S CA -0.957 57.255 58.200 0.019 0.000 0.820 210 S CB 1.319 64.529 63.200 0.018 0.000 1.137 210 S HN 0.093 nan 8.310 nan 0.000 0.470 211 N N 0.317 119.016 118.700 -0.003 0.000 2.453 211 N HA 0.632 5.374 4.740 0.004 0.000 0.290 211 N C -3.142 172.361 175.510 -0.012 0.000 1.250 211 N CA -1.714 51.325 53.050 -0.018 0.000 0.815 211 N CB 0.973 39.454 38.487 -0.011 0.000 1.381 211 N HN 0.359 nan 8.380 nan 0.000 0.510 212 P HA 0.075 nan 4.420 nan 0.000 0.265 212 P C 0.047 177.346 177.300 -0.001 0.000 1.187 212 P CA 0.610 63.703 63.100 -0.012 0.000 0.766 212 P CB 0.314 32.003 31.700 -0.018 0.000 0.820 213 N N -0.898 117.805 118.700 0.005 0.000 2.955 213 N HA -0.158 4.585 4.740 0.004 0.000 0.230 213 N C -0.071 175.448 175.510 0.016 0.000 0.891 213 N CA 1.206 54.261 53.050 0.008 0.000 1.002 213 N CB -1.645 36.844 38.487 0.002 0.000 1.063 213 N HN 0.478 nan 8.380 nan 0.000 0.601 214 D N 0.762 121.175 120.400 0.022 0.000 2.363 214 D HA 0.270 4.912 4.640 0.004 0.000 0.240 214 D C 0.499 176.826 176.300 0.044 0.000 1.236 214 D CA -0.117 53.903 54.000 0.034 0.000 0.927 214 D CB 0.572 41.397 40.800 0.041 0.000 1.150 214 D HN 0.117 nan 8.370 nan 0.000 0.458 215 L N 1.120 122.376 121.223 0.054 0.000 2.296 215 L HA 0.356 4.699 4.340 0.004 0.000 0.286 215 L C -1.099 175.827 176.870 0.094 0.000 1.023 215 L CA -0.549 54.331 54.840 0.067 0.000 0.812 215 L CB 1.532 43.622 42.059 0.051 0.000 1.223 215 L HN 0.059 nan 8.230 nan 0.000 0.421 216 V N 5.965 125.953 119.914 0.123 0.000 2.435 216 V HA 0.476 4.598 4.120 0.004 0.000 0.290 216 V C -0.307 175.887 176.094 0.168 0.000 1.030 216 V CA -0.654 61.725 62.300 0.133 0.000 0.881 216 V CB 1.493 33.384 31.823 0.114 0.000 0.983 216 V HN 0.709 nan 8.190 nan 0.000 0.445 217 L N 4.036 125.352 121.223 0.155 0.000 2.334 217 L HA 0.860 5.202 4.340 0.004 0.000 0.276 217 L C -0.930 176.019 176.870 0.133 0.000 1.014 217 L CA 0.204 55.149 54.840 0.174 0.000 0.815 217 L CB 1.844 44.006 42.059 0.172 0.000 1.268 217 L HN 0.720 nan 8.230 nan 0.000 0.428 218 D N 2.662 123.118 120.400 0.094 0.000 2.763 218 D HA 0.214 4.856 4.640 0.004 0.000 0.235 218 D C 0.075 176.289 176.300 -0.142 0.000 1.334 218 D CA -0.409 53.591 54.000 0.001 0.000 0.950 218 D CB 1.406 42.199 40.800 -0.013 0.000 1.433 218 D HN 0.786 nan 8.370 nan 0.000 0.580 219 C N 2.358 121.497 119.300 -0.270 0.000 2.754 219 C HA 0.547 5.009 4.460 0.004 0.000 0.276 219 C C 0.407 174.846 174.990 -0.919 0.000 1.264 219 C CA -0.722 57.943 59.018 -0.588 0.000 1.700 219 C CB -1.930 25.474 27.740 -0.561 0.000 1.885 219 C HN 0.397 nan 8.230 nan 0.000 0.607 220 F N 0.512 120.281 119.950 -0.301 0.000 2.593 220 F HA 0.365 4.894 4.527 0.003 0.000 0.336 220 F C 1.514 177.162 175.800 -0.254 0.000 1.491 220 F CA -0.599 57.217 58.000 -0.307 0.000 1.114 220 F CB 0.268 39.068 39.000 -0.334 0.000 1.468 220 F HN -0.091 nan 8.300 nan 0.000 0.579 221 M N 0.217 119.738 119.600 -0.132 0.000 2.202 221 M HA -0.039 4.443 4.480 0.004 0.000 0.262 221 M C 2.080 178.299 176.300 -0.135 0.000 1.063 221 M CA 1.734 56.954 55.300 -0.135 0.000 1.097 221 M CB -1.165 31.344 32.600 -0.152 0.000 1.382 221 M HN 0.708 nan 8.290 nan 0.000 0.413 222 G N 0.930 109.662 108.800 -0.113 0.000 2.629 222 G HA2 -0.407 3.555 3.960 0.004 0.000 0.313 222 G HA3 -0.407 3.555 3.960 0.004 0.000 0.313 222 G C 0.868 175.599 174.900 -0.280 0.000 1.217 222 G CA 1.799 46.778 45.100 -0.202 0.000 0.994 222 G HN 0.568 nan 8.290 nan 0.000 0.549 223 S N 0.790 116.291 115.700 -0.333 0.000 2.515 223 S HA 0.365 4.837 4.470 0.004 0.000 0.231 223 S C 2.234 176.730 174.600 -0.174 0.000 0.987 223 S CA 1.455 59.496 58.200 -0.266 0.000 0.936 223 S CB 0.108 63.160 63.200 -0.246 0.000 0.766 223 S HN 2.838 nan 8.310 nan 0.000 0.528 224 G N 0.077 108.772 108.800 -0.176 0.000 2.144 224 G HA2 -0.259 3.703 3.960 0.004 0.000 0.218 224 G HA3 -0.259 3.703 3.960 0.004 0.000 0.218 224 G C 0.680 175.448 174.900 -0.219 0.000 0.988 224 G CA 0.338 45.324 45.100 -0.190 0.000 0.659 224 G HN 0.461 nan 8.290 nan 0.000 0.522 225 T N 0.928 115.366 114.554 -0.194 0.000 2.665 225 T HA -0.181 4.171 4.350 0.004 0.000 0.268 225 T C 2.523 177.100 174.700 -0.205 0.000 1.035 225 T CA 2.435 64.422 62.100 -0.189 0.000 1.151 225 T CB -0.491 68.269 68.868 -0.179 0.000 0.862 225 T HN 0.487 nan 8.240 nan 0.000 0.438 226 T N 1.905 116.342 114.554 -0.195 0.000 2.708 226 T HA -0.045 4.307 4.350 0.004 0.000 0.266 226 T C 2.425 176.962 174.700 -0.271 0.000 1.037 226 T CA 1.246 63.240 62.100 -0.176 0.000 1.146 226 T CB -0.626 68.177 68.868 -0.108 0.000 0.865 226 T HN 0.471 nan 8.240 nan 0.000 0.435 227 A N 1.016 123.568 122.820 -0.446 0.000 1.902 227 A HA -0.031 4.291 4.320 0.004 0.000 0.217 227 A C 2.290 179.440 177.584 -0.722 0.000 1.181 227 A CA 1.298 52.743 52.037 -0.986 0.000 0.623 227 A CB -0.803 17.341 19.000 -1.426 0.000 0.818 227 A HN 0.520 nan 8.150 nan 0.000 0.443 228 I N -0.552 119.756 120.570 -0.438 0.000 2.179 228 I HA -0.211 3.961 4.170 0.004 0.000 0.242 228 I C 2.310 178.316 176.117 -0.185 0.000 1.088 228 I CA 1.163 62.305 61.300 -0.264 0.000 1.357 228 I CB -0.259 37.628 38.000 -0.188 0.000 1.051 228 I HN 0.154 nan 8.210 nan 0.000 0.409 229 V N 0.775 120.581 119.914 -0.180 0.000 2.453 229 V HA -0.222 3.901 4.120 0.004 0.000 0.247 229 V C 2.674 178.705 176.094 -0.106 0.000 1.048 229 V CA 1.758 63.978 62.300 -0.134 0.000 1.049 229 V CB -0.931 30.805 31.823 -0.144 0.000 0.672 229 V HN 0.474 nan 8.190 nan 0.000 0.457 230 A N -0.016 122.737 122.820 -0.112 0.000 1.883 230 A HA -0.288 4.034 4.320 0.004 0.000 0.217 230 A C 2.340 179.936 177.584 0.021 0.000 1.186 230 A CA 2.320 54.338 52.037 -0.031 0.000 0.624 230 A CB -0.491 18.529 19.000 0.033 0.000 0.822 230 A HN 0.516 nan 8.150 nan 0.000 0.444 231 K N -0.160 120.250 120.400 0.017 0.000 2.057 231 K HA -0.143 4.179 4.320 0.004 0.000 0.207 231 K C 1.965 178.576 176.600 0.019 0.000 1.049 231 K CA 1.644 57.980 56.287 0.082 0.000 0.931 231 K CB -0.161 32.403 32.500 0.106 0.000 0.714 231 K HN 0.440 nan 8.250 nan 0.000 0.440 232 K N 0.322 120.707 120.400 -0.025 0.000 2.209 232 K HA -0.064 4.258 4.320 0.004 0.000 0.204 232 K C 1.657 178.238 176.600 -0.031 0.000 1.048 232 K CA 0.930 57.197 56.287 -0.033 0.000 0.940 232 K CB 0.052 32.521 32.500 -0.052 0.000 0.729 232 K HN 0.206 nan 8.250 nan 0.000 0.451 233 L N -0.211 120.993 121.223 -0.032 0.000 2.591 233 L HA 0.127 4.470 4.340 0.004 0.000 0.228 233 L C 0.856 177.715 176.870 -0.018 0.000 1.133 233 L CA 0.151 54.970 54.840 -0.034 0.000 0.880 233 L CB 0.037 42.065 42.059 -0.051 0.000 1.033 233 L HN 0.386 nan 8.230 nan 0.000 0.450 234 G N 0.761 109.561 108.800 0.000 0.000 2.147 234 G HA2 -0.270 3.693 3.960 0.004 0.000 0.244 234 G HA3 -0.270 3.693 3.960 0.004 0.000 0.244 234 G C 0.075 174.985 174.900 0.017 0.000 1.005 234 G CA -0.066 45.038 45.100 0.007 0.000 0.713 234 G HN 0.284 nan 8.290 nan 0.000 0.515 235 R N 0.111 120.632 120.500 0.036 0.000 2.720 235 R HA 0.588 4.931 4.340 0.004 0.000 0.272 235 R C 0.447 176.805 176.300 0.096 0.000 0.991 235 R CA -0.803 55.328 56.100 0.052 0.000 1.010 235 R CB 0.476 30.806 30.300 0.051 0.000 1.141 235 R HN 0.227 nan 8.270 nan 0.000 0.494 236 N N 1.311 120.055 118.700 0.074 0.000 2.483 236 N HA 0.343 5.085 4.740 0.004 0.000 0.269 236 N C -0.711 174.887 175.510 0.147 0.000 1.209 236 N CA 0.146 53.225 53.050 0.048 0.000 0.969 236 N CB 0.794 39.273 38.487 -0.013 0.000 1.173 236 N HN 0.367 nan 8.380 nan 0.000 0.475 237 F N -1.041 118.924 119.950 0.024 0.000 2.664 237 F HA 0.764 5.293 4.527 0.004 0.000 0.317 237 F C -1.128 174.715 175.800 0.070 0.000 1.108 237 F CA -1.114 56.908 58.000 0.036 0.000 0.957 237 F CB 1.376 40.383 39.000 0.012 0.000 1.365 237 F HN 0.309 nan 8.300 nan 0.000 0.475 238 I N 0.454 121.223 120.570 0.332 0.000 2.775 238 I HA 0.794 4.966 4.170 0.004 0.000 0.295 238 I C -0.817 175.533 176.117 0.389 0.000 1.287 238 I CA -0.347 61.144 61.300 0.319 0.000 1.029 238 I CB 2.126 40.282 38.000 0.261 0.000 1.282 238 I HN 1.188 nan 8.210 nan 0.000 0.426 239 G N 4.190 113.139 108.800 0.248 0.000 2.488 239 G HA2 0.626 4.588 3.960 0.004 0.000 0.301 239 G HA3 0.626 4.588 3.960 0.004 0.000 0.301 239 G C -1.677 172.799 174.900 -0.707 0.000 1.339 239 G CA -0.051 44.890 45.100 -0.265 0.000 0.803 239 G HN 1.146 nan 8.290 nan 0.000 0.482 240 C N -1.297 117.526 119.300 -0.796 0.000 3.321 240 C HA 0.930 5.392 4.460 0.004 0.000 0.329 240 C C -1.804 172.953 174.990 -0.387 0.000 1.394 240 C CA -0.894 57.743 59.018 -0.636 0.000 1.291 240 C CB 1.793 28.944 27.740 -0.983 0.000 1.606 240 C HN 1.037 nan 8.230 nan 0.000 0.463 241 D N 0.630 120.888 120.400 -0.236 0.000 2.803 241 D HA 0.309 4.951 4.640 0.004 0.000 0.218 241 D C 0.465 176.699 176.300 -0.111 0.000 1.245 241 D CA -0.318 53.590 54.000 -0.152 0.000 0.821 241 D CB 1.966 42.727 40.800 -0.065 0.000 1.626 241 D HN 0.902 nan 8.370 nan 0.000 0.487 242 M N 1.605 121.145 119.600 -0.100 0.000 2.394 242 M HA 0.089 4.572 4.480 0.004 0.000 0.264 242 M C 0.572 176.816 176.300 -0.093 0.000 1.073 242 M CA 0.686 55.946 55.300 -0.066 0.000 1.111 242 M CB -0.084 32.500 32.600 -0.026 0.000 1.401 242 M HN 0.035 nan 8.290 nan 0.000 0.448 243 N N 1.971 120.574 118.700 -0.163 0.000 2.416 243 N HA 0.199 4.941 4.740 0.004 0.000 0.265 243 N C 0.767 176.163 175.510 -0.190 0.000 1.195 243 N CA 0.542 53.425 53.050 -0.278 0.000 0.943 243 N CB 1.396 39.467 38.487 -0.693 0.000 1.115 243 N HN 0.358 nan 8.380 nan 0.000 0.481 244 A N 4.131 126.871 122.820 -0.134 0.000 1.908 244 A HA -0.159 4.164 4.320 0.004 0.000 0.218 244 A C 1.916 179.463 177.584 -0.061 0.000 1.181 244 A CA 1.120 53.112 52.037 -0.074 0.000 0.627 244 A CB -0.308 18.660 19.000 -0.052 0.000 0.818 244 A HN 0.710 nan 8.150 nan 0.000 0.445 245 E N -0.429 119.709 120.200 -0.102 0.000 2.077 245 E HA -0.159 4.193 4.350 0.004 0.000 0.193 245 E C 1.811 178.463 176.600 0.087 0.000 0.989 245 E CA 1.327 57.708 56.400 -0.032 0.000 0.800 245 E CB -0.438 29.236 29.700 -0.042 0.000 0.746 245 E HN 0.834 nan 8.360 nan 0.000 0.452 246 Y N -0.230 120.046 120.300 -0.040 0.000 2.145 246 Y HA -0.203 4.350 4.550 0.004 0.000 0.286 246 Y C 2.549 178.417 175.900 -0.053 0.000 1.145 246 Y CA 0.680 58.748 58.100 -0.052 0.000 1.148 246 Y CB -0.201 38.216 38.460 -0.071 0.000 0.981 246 Y HN -0.119 nan 8.280 nan 0.000 0.507 247 V N 0.861 120.832 119.914 0.095 0.000 2.255 247 V HA -0.352 3.771 4.120 0.004 0.000 0.247 247 V C 1.887 178.001 176.094 0.034 0.000 1.051 247 V CA 2.084 64.402 62.300 0.030 0.000 1.018 247 V CB -0.682 31.137 31.823 -0.007 0.000 0.641 247 V HN 0.491 nan 8.190 nan 0.000 0.445 248 N N -0.148 118.573 118.700 0.035 0.000 2.043 248 N HA -0.211 4.532 4.740 0.004 0.000 0.193 248 N C 1.932 177.490 175.510 0.080 0.000 1.037 248 N CA 1.477 54.555 53.050 0.047 0.000 0.851 248 N CB -0.476 38.027 38.487 0.026 0.000 1.027 248 N HN 0.466 nan 8.380 nan 0.000 0.422 249 Q N 0.633 120.466 119.800 0.056 0.000 2.084 249 Q HA 0.007 4.349 4.340 0.004 0.000 0.202 249 Q C 1.945 178.012 176.000 0.111 0.000 0.978 249 Q CA 1.312 57.145 55.803 0.050 0.000 0.844 249 Q CB -0.230 28.509 28.738 0.003 0.000 0.898 249 Q HN 0.369 nan 8.270 nan 0.000 0.426 250 A N 1.330 124.187 122.820 0.061 0.000 1.902 250 A HA -0.204 4.119 4.320 0.004 0.000 0.217 250 A C 1.830 179.444 177.584 0.049 0.000 1.181 250 A CA 1.628 53.680 52.037 0.025 0.000 0.623 250 A CB -0.563 18.420 19.000 -0.029 0.000 0.818 250 A HN 0.365 nan 8.150 nan 0.000 0.443 251 N N -1.084 117.656 118.700 0.066 0.000 2.223 251 N HA -0.134 4.609 4.740 0.004 0.000 0.185 251 N C 1.412 176.977 175.510 0.092 0.000 1.016 251 N CA 1.385 54.475 53.050 0.066 0.000 0.863 251 N CB -0.574 37.938 38.487 0.041 0.000 0.983 251 N HN 0.567 nan 8.380 nan 0.000 0.429 252 F N 1.872 121.815 119.950 -0.012 0.000 2.046 252 F HA -0.214 4.315 4.527 0.004 0.000 0.297 252 F C 2.173 177.964 175.800 -0.015 0.000 1.123 252 F CA 1.263 59.256 58.000 -0.011 0.000 1.199 252 F CB -0.472 38.521 39.000 -0.010 0.000 0.972 252 F HN -0.212 nan 8.300 nan 0.000 0.474 253 V N 0.569 120.606 119.914 0.205 0.000 2.332 253 V HA -0.314 3.809 4.120 0.004 0.000 0.248 253 V C 2.459 178.523 176.094 -0.049 0.000 1.055 253 V CA 1.395 63.732 62.300 0.062 0.000 1.038 253 V CB -0.894 30.983 31.823 0.089 0.000 0.651 253 V HN 0.340 nan 8.190 nan 0.000 0.450 254 L N 0.539 121.745 121.223 -0.028 0.000 2.046 254 L HA -0.116 4.226 4.340 0.004 0.000 0.208 254 L C 2.353 179.203 176.870 -0.034 0.000 1.077 254 L CA 1.813 56.643 54.840 -0.017 0.000 0.747 254 L CB -1.825 40.269 42.059 0.059 0.000 0.896 254 L HN 0.424 nan 8.230 nan 0.000 0.432 255 N N -0.695 117.960 118.700 -0.075 0.000 2.166 255 N HA -0.117 4.626 4.740 0.004 0.000 0.186 255 N C 1.094 176.510 175.510 -0.156 0.000 1.019 255 N CA 0.536 53.522 53.050 -0.107 0.000 0.856 255 N CB -0.104 38.303 38.487 -0.132 0.000 0.993 255 N HN 0.387 nan 8.380 nan 0.000 0.426 256 Q N 0.000 119.654 119.800 -0.243 0.000 2.315 256 Q HA 0.000 4.342 4.340 0.004 0.000 0.214 256 Q CA 0.000 55.666 55.803 -0.228 0.000 1.022 256 Q CB 0.000 28.549 28.738 -0.315 0.000 1.108 256 Q HN 0.000 nan 8.270 nan 0.000 0.481