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_B DATA FIRST_RESID 0 DATA SEQUENCE EFDRADILYN IRQTSRPDVI PTQRDRPVAV SVSLKFINIL EVNEITNEVD DATA SEQUENCE VVFWQQTTWS DRTLAWNSSH SPDQVSVPIS SLWVPDLAAY NAISKPEVLT DATA SEQUENCE PQLARVVSDG EVLYMPSIRQ RFScDVSGVD TESGATcRIK IGSWTHHSRE DATA SEQUENCE ISVDPTTENS DDSEYFSQYS RFEILDVTQK KNSVTYSCCP EAYEDVEVSL DATA SEQUENCE NFRKKG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 0 E HA 0.000 nan 4.350 nan 0.000 0.291 0 E C 0.000 176.400 176.600 -0.333 0.000 1.382 0 E CA 0.000 56.261 56.400 -0.233 0.000 0.976 0 E CB 0.000 29.643 29.700 -0.095 0.000 0.812 1 F N 3.045 123.033 119.950 0.064 0.000 2.421 1 F HA 0.397 4.924 4.527 0.000 0.000 0.337 1 F C 0.719 176.514 175.800 -0.008 0.000 1.105 1 F CA -0.658 57.346 58.000 0.007 0.000 1.049 1 F CB 0.956 39.933 39.000 -0.038 0.000 1.139 1 F HN 0.400 nan 8.300 nan 0.000 0.479 2 D N 0.856 121.347 120.400 0.151 0.000 2.437 2 D HA 0.316 4.956 4.640 0.000 0.000 0.259 2 D C 0.976 177.285 176.300 0.015 0.000 1.118 2 D CA -0.695 53.347 54.000 0.070 0.000 1.017 2 D CB 0.643 41.464 40.800 0.035 0.000 1.120 2 D HN 0.426 nan 8.370 nan 0.000 0.541 3 R N -0.304 120.188 120.500 -0.012 0.000 2.103 3 R HA -0.127 4.213 4.340 0.000 0.000 0.242 3 R C 2.123 178.377 176.300 -0.076 0.000 1.142 3 R CA 1.894 57.956 56.100 -0.063 0.000 0.960 3 R CB -0.603 29.676 30.300 -0.034 0.000 0.858 3 R HN 0.609 nan 8.270 nan 0.000 0.439 4 A N 1.341 124.138 122.820 -0.039 0.000 1.883 4 A HA -0.228 4.092 4.320 0.000 0.000 0.217 4 A C 1.555 179.127 177.584 -0.019 0.000 1.186 4 A CA 1.992 54.010 52.037 -0.031 0.000 0.624 4 A CB -0.463 18.517 19.000 -0.033 0.000 0.822 4 A HN 0.221 nan 8.150 nan 0.000 0.444 5 D N 0.032 120.423 120.400 -0.015 0.000 2.097 5 D HA -0.123 4.517 4.640 0.000 0.000 0.195 5 D C 1.902 178.135 176.300 -0.112 0.000 0.989 5 D CA 1.341 55.349 54.000 0.014 0.000 0.827 5 D CB -0.449 40.420 40.800 0.116 0.000 0.966 5 D HN 0.531 nan 8.370 nan 0.000 0.456 6 I N 0.649 121.051 120.570 -0.280 0.000 2.118 6 I HA -0.278 3.892 4.170 0.000 0.000 0.241 6 I C 2.457 178.348 176.117 -0.376 0.000 1.070 6 I CA 0.979 61.934 61.300 -0.575 0.000 1.327 6 I CB -0.243 37.215 38.000 -0.902 0.000 1.034 6 I HN -0.045 nan 8.210 nan 0.000 0.405 7 L N -0.999 120.089 121.223 -0.225 0.000 2.141 7 L HA -0.225 4.115 4.340 0.000 0.000 0.209 7 L C 2.596 179.432 176.870 -0.056 0.000 1.094 7 L CA 1.117 55.876 54.840 -0.134 0.000 0.763 7 L CB -0.693 41.316 42.059 -0.082 0.000 0.908 7 L HN 0.238 nan 8.230 nan 0.000 0.437 8 Y N 1.358 121.576 120.300 -0.136 0.000 2.114 8 Y HA -0.276 4.274 4.550 0.000 0.000 0.284 8 Y C 2.487 178.324 175.900 -0.106 0.000 1.143 8 Y CA 1.776 59.817 58.100 -0.099 0.000 1.135 8 Y CB -0.247 38.166 38.460 -0.079 0.000 0.980 8 Y HN 0.206 nan 8.280 nan 0.000 0.499 9 N N 0.564 119.166 118.700 -0.164 0.000 2.120 9 N HA -0.193 4.547 4.740 0.000 0.000 0.188 9 N C 2.023 177.402 175.510 -0.219 0.000 1.024 9 N CA 1.939 54.844 53.050 -0.242 0.000 0.852 9 N CB -0.543 37.813 38.487 -0.218 0.000 1.003 9 N HN 0.457 nan 8.380 nan 0.000 0.424 10 I N 0.875 121.334 120.570 -0.184 0.000 2.127 10 I HA -0.262 3.908 4.170 0.000 0.000 0.241 10 I C 2.671 178.720 176.117 -0.114 0.000 1.075 10 I CA 1.044 62.273 61.300 -0.117 0.000 1.334 10 I CB -0.227 37.714 38.000 -0.098 0.000 1.040 10 I HN 0.136 nan 8.210 nan 0.000 0.405 11 R N 0.654 121.073 120.500 -0.135 0.000 2.083 11 R HA -0.207 4.133 4.340 0.000 0.000 0.237 11 R C 2.296 178.497 176.300 -0.165 0.000 1.137 11 R CA 1.503 57.530 56.100 -0.122 0.000 0.951 11 R CB -0.095 30.145 30.300 -0.101 0.000 0.851 11 R HN 0.367 nan 8.270 nan 0.000 0.434 12 Q N -0.473 119.151 119.800 -0.294 0.000 2.224 12 Q HA -0.077 4.263 4.340 0.000 0.000 0.203 12 Q C 1.640 177.529 176.000 -0.186 0.000 0.970 12 Q CA 1.912 57.529 55.803 -0.310 0.000 0.865 12 Q CB 0.214 28.612 28.738 -0.566 0.000 0.922 12 Q HN 0.554 nan 8.270 nan 0.000 0.445 13 T N -3.040 111.423 114.554 -0.151 0.000 3.044 13 T HA 0.129 4.479 4.350 0.000 0.000 0.260 13 T C 0.726 175.397 174.700 -0.048 0.000 1.019 13 T CA 0.020 62.067 62.100 -0.088 0.000 0.921 13 T CB 0.087 68.908 68.868 -0.078 0.000 1.053 13 T HN 0.124 nan 8.240 nan 0.000 0.533 14 S N 2.162 117.834 115.700 -0.046 0.000 2.549 14 S HA 0.366 4.836 4.470 0.000 0.000 0.286 14 S C 0.064 174.671 174.600 0.012 0.000 1.314 14 S CA -0.731 57.467 58.200 -0.004 0.000 1.062 14 S CB 0.399 63.597 63.200 -0.004 0.000 0.865 14 S HN 0.291 nan 8.310 nan 0.000 0.498 15 R N 3.140 123.665 120.500 0.042 0.000 2.564 15 R HA 0.273 4.613 4.340 0.000 0.000 0.282 15 R C -2.500 173.863 176.300 0.106 0.000 1.573 15 R CA -1.804 54.326 56.100 0.050 0.000 1.588 15 R CB 0.872 31.189 30.300 0.028 0.000 1.154 15 R HN 0.519 nan 8.270 nan 0.000 0.606 16 P HA -0.105 nan 4.420 nan 0.000 0.226 16 P C 0.616 178.064 177.300 0.247 0.000 1.153 16 P CA 0.926 64.130 63.100 0.174 0.000 0.777 16 P CB 0.302 32.051 31.700 0.083 0.000 0.794 17 D N -1.166 119.341 120.400 0.178 0.000 2.355 17 D HA -0.024 4.616 4.640 0.000 0.000 0.218 17 D C 0.237 176.664 176.300 0.211 0.000 1.004 17 D CA 0.418 54.533 54.000 0.190 0.000 0.880 17 D CB -0.217 40.645 40.800 0.102 0.000 0.911 17 D HN 0.038 nan 8.370 nan 0.000 0.528 18 V N 2.368 122.365 119.914 0.139 0.000 2.311 18 V HA 0.194 4.314 4.120 0.000 0.000 0.275 18 V C 0.484 176.336 176.094 -0.403 0.000 1.022 18 V CA -1.114 61.154 62.300 -0.053 0.000 0.830 18 V CB 1.609 33.401 31.823 -0.051 0.000 1.012 18 V HN 0.115 nan 8.190 nan 0.000 0.452 19 I N 8.341 128.530 120.570 -0.635 0.000 2.741 19 I HA 0.119 4.289 4.170 0.000 0.000 0.288 19 I C -1.335 174.261 176.117 -0.868 0.000 1.192 19 I CA -1.025 59.467 61.300 -1.347 0.000 1.426 19 I CB 1.285 38.741 38.000 -0.908 0.000 1.367 19 I HN 0.483 nan 8.210 nan 0.000 0.563 20 P HA 0.054 nan 4.420 nan 0.000 0.225 20 P C -0.180 176.942 177.300 -0.297 0.000 1.768 20 P CA -0.203 62.653 63.100 -0.406 0.000 0.943 20 P CB -0.538 31.027 31.700 -0.225 0.000 1.936 21 T N 1.613 115.985 114.554 -0.302 0.000 2.829 21 T HA 0.009 4.359 4.350 0.000 0.000 0.293 21 T C 0.472 175.103 174.700 -0.116 0.000 0.970 21 T CA 0.565 62.548 62.100 -0.195 0.000 1.168 21 T CB -0.108 68.651 68.868 -0.181 0.000 0.911 21 T HN 0.265 nan 8.240 nan 0.000 0.535 22 Q N 4.864 124.617 119.800 -0.079 0.000 2.406 22 Q HA 0.340 4.680 4.340 0.000 0.000 0.242 22 Q C 0.809 176.787 176.000 -0.036 0.000 1.036 22 Q CA -0.404 55.371 55.803 -0.047 0.000 0.904 22 Q CB 0.650 29.371 28.738 -0.028 0.000 1.244 22 Q HN 0.682 nan 8.270 nan 0.000 0.478 23 R N 0.972 121.452 120.500 -0.033 0.000 3.869 23 R HA -0.274 4.066 4.340 0.000 0.000 0.424 23 R C 0.176 176.462 176.300 -0.022 0.000 0.241 23 R CA 1.665 57.750 56.100 -0.024 0.000 1.351 23 R CB -0.828 29.462 30.300 -0.016 0.000 0.979 23 R HN 0.579 nan 8.270 nan 0.000 0.572 24 D N 1.986 122.377 120.400 -0.015 0.000 2.413 24 D HA 0.144 4.784 4.640 0.000 0.000 0.237 24 D C -0.424 175.871 176.300 -0.009 0.000 1.171 24 D CA 0.417 54.411 54.000 -0.010 0.000 0.839 24 D CB 0.046 40.842 40.800 -0.006 0.000 0.950 24 D HN 0.083 nan 8.370 nan 0.000 0.499 25 R N 0.422 120.912 120.500 -0.017 0.000 2.686 25 R HA 0.383 4.723 4.340 0.000 0.000 0.283 25 R C -2.489 173.797 176.300 -0.023 0.000 0.978 25 R CA -1.653 54.440 56.100 -0.012 0.000 0.897 25 R CB 2.462 32.756 30.300 -0.010 0.000 1.192 25 R HN -0.069 nan 8.270 nan 0.000 0.457 26 P HA 0.021 nan 4.420 nan 0.000 0.271 26 P C -0.418 176.871 177.300 -0.019 0.000 1.216 26 P CA -0.244 62.846 63.100 -0.017 0.000 0.776 26 P CB 0.689 32.399 31.700 0.017 0.000 0.881 27 V N 2.602 122.485 119.914 -0.052 0.000 2.450 27 V HA 0.129 4.249 4.120 0.000 0.000 0.281 27 V C 1.135 177.275 176.094 0.077 0.000 1.019 27 V CA 0.003 62.299 62.300 -0.008 0.000 1.062 27 V CB -0.330 31.440 31.823 -0.089 0.000 0.979 27 V HN 0.684 nan 8.190 nan 0.000 0.477 28 A N 6.346 129.232 122.820 0.109 0.000 2.350 28 A HA 0.563 4.883 4.320 0.000 0.000 0.293 28 A C -0.254 177.450 177.584 0.200 0.000 1.231 28 A CA -0.238 51.875 52.037 0.127 0.000 0.883 28 A CB 0.125 19.186 19.000 0.101 0.000 1.133 28 A HN 0.660 nan 8.150 nan 0.000 0.533 29 V N 3.040 123.070 119.914 0.194 0.000 2.435 29 V HA 0.440 4.561 4.120 0.000 0.000 0.290 29 V C 0.295 176.507 176.094 0.196 0.000 1.030 29 V CA -0.362 62.087 62.300 0.248 0.000 0.881 29 V CB 1.775 33.717 31.823 0.198 0.000 0.983 29 V HN 0.861 nan 8.190 nan 0.000 0.445 30 S N 3.450 119.279 115.700 0.214 0.000 2.475 30 S HA 0.792 5.262 4.470 0.000 0.000 0.298 30 S C -0.473 174.223 174.600 0.160 0.000 1.119 30 S CA -0.600 57.694 58.200 0.156 0.000 1.085 30 S CB 1.778 65.055 63.200 0.128 0.000 1.028 30 S HN 0.511 nan 8.310 nan 0.000 0.489 31 V N 1.578 121.563 119.914 0.120 0.000 2.789 31 V HA 0.883 5.003 4.120 0.000 0.000 0.311 31 V C -0.300 175.834 176.094 0.067 0.000 1.073 31 V CA -0.686 61.676 62.300 0.104 0.000 0.921 31 V CB 1.873 33.752 31.823 0.094 0.000 1.009 31 V HN 0.813 nan 8.190 nan 0.000 0.426 32 S N 3.632 119.365 115.700 0.055 0.000 2.562 32 S HA 0.685 5.155 4.470 0.000 0.000 0.274 32 S C -1.516 173.072 174.600 -0.020 0.000 1.160 32 S CA -0.573 57.640 58.200 0.022 0.000 0.933 32 S CB 1.133 64.366 63.200 0.054 0.000 1.100 32 S HN 0.662 nan 8.310 nan 0.000 0.468 33 L N 4.878 126.012 121.223 -0.147 0.000 2.272 33 L HA 0.578 4.918 4.340 0.000 0.000 0.289 33 L C -0.190 176.443 176.870 -0.396 0.000 1.032 33 L CA -0.841 53.778 54.840 -0.369 0.000 0.810 33 L CB 1.319 42.861 42.059 -0.862 0.000 1.205 33 L HN 0.484 nan 8.230 nan 0.000 0.422 34 K N 4.478 124.759 120.400 -0.199 0.000 2.281 34 K HA 0.404 4.724 4.320 0.000 0.000 0.272 34 K C -0.753 175.710 176.600 -0.229 0.000 1.048 34 K CA -0.417 55.803 56.287 -0.111 0.000 0.898 34 K CB 1.107 33.660 32.500 0.089 0.000 1.128 34 K HN 0.216 nan 8.250 nan 0.000 0.460 35 F N 2.976 122.944 119.950 0.030 0.000 2.456 35 F HA 0.095 4.622 4.527 0.000 0.000 0.358 35 F C 1.702 177.596 175.800 0.157 0.000 1.095 35 F CA -0.339 57.727 58.000 0.109 0.000 1.216 35 F CB 0.508 39.535 39.000 0.046 0.000 1.125 35 F HN 0.346 nan 8.300 nan 0.000 0.549 36 I N 0.993 121.693 120.570 0.216 0.000 3.300 36 I HA 0.126 4.296 4.170 0.000 0.000 0.279 36 I C 0.383 176.369 176.117 -0.218 0.000 1.172 36 I CA 0.670 61.929 61.300 -0.069 0.000 1.431 36 I CB -0.399 37.446 38.000 -0.260 0.000 1.240 36 I HN 0.469 nan 8.210 nan 0.000 0.453 37 N N 0.243 118.949 118.700 0.011 0.000 2.504 37 N HA 0.452 5.192 4.740 0.000 0.000 0.268 37 N C -1.514 174.105 175.510 0.180 0.000 1.184 37 N CA -0.331 52.659 53.050 -0.099 0.000 0.875 37 N CB 3.064 41.489 38.487 -0.103 0.000 1.630 37 N HN -0.136 nan 8.380 nan 0.000 0.486 38 I N 3.222 123.907 120.570 0.191 0.000 2.382 38 I HA 0.273 4.443 4.170 0.000 0.000 0.285 38 I C 1.223 177.414 176.117 0.124 0.000 1.007 38 I CA -0.311 60.993 61.300 0.007 0.000 1.142 38 I CB 1.517 39.271 38.000 -0.410 0.000 1.289 38 I HN 0.442 nan 8.210 nan 0.000 0.453 39 L N 4.432 125.716 121.223 0.102 0.000 2.354 39 L HA 0.318 4.658 4.340 0.000 0.000 0.212 39 L C 0.723 177.716 176.870 0.205 0.000 1.091 39 L CA 0.645 55.584 54.840 0.164 0.000 0.828 39 L CB 0.100 42.218 42.059 0.100 0.000 0.973 39 L HN 0.580 nan 8.230 nan 0.000 0.461 40 E N -0.348 119.936 120.200 0.139 0.000 2.363 40 E HA 0.482 4.832 4.350 0.000 0.000 0.281 40 E C -1.830 174.834 176.600 0.108 0.000 0.953 40 E CA -0.358 56.142 56.400 0.166 0.000 0.778 40 E CB 2.989 32.758 29.700 0.115 0.000 1.220 40 E HN -0.265 nan 8.360 nan 0.000 0.431 41 V N 3.619 123.647 119.914 0.190 0.000 2.760 41 V HA 0.471 4.591 4.120 0.000 0.000 0.309 41 V C -0.946 175.247 176.094 0.166 0.000 1.077 41 V CA -0.842 61.560 62.300 0.169 0.000 0.910 41 V CB 2.141 34.105 31.823 0.234 0.000 1.008 41 V HN 0.612 nan 8.190 nan 0.000 0.424 42 N N 2.936 121.711 118.700 0.125 0.000 2.540 42 N HA 0.289 5.029 4.740 0.000 0.000 0.275 42 N C 0.434 175.994 175.510 0.083 0.000 1.053 42 N CA -0.305 52.805 53.050 0.099 0.000 0.876 42 N CB 2.309 40.843 38.487 0.079 0.000 1.284 42 N HN 0.809 nan 8.380 nan 0.000 0.518 43 E N 3.273 123.517 120.200 0.074 0.000 2.216 43 E HA -0.013 4.337 4.350 0.000 0.000 0.192 43 E C 1.355 177.980 176.600 0.041 0.000 0.988 43 E CA 0.532 56.963 56.400 0.052 0.000 0.834 43 E CB 0.353 30.077 29.700 0.041 0.000 0.772 43 E HN 0.570 nan 8.360 nan 0.000 0.479 44 I N 0.933 121.529 120.570 0.042 0.000 2.202 44 I HA -0.186 3.984 4.170 0.000 0.000 0.242 44 I C 2.625 178.763 176.117 0.037 0.000 1.091 44 I CA 1.676 62.997 61.300 0.035 0.000 1.368 44 I CB -1.570 36.449 38.000 0.032 0.000 1.058 44 I HN 0.209 nan 8.210 nan 0.000 0.410 45 T N -2.722 111.858 114.554 0.043 0.000 3.065 45 T HA 0.077 4.427 4.350 0.000 0.000 0.252 45 T C 0.787 175.518 174.700 0.051 0.000 1.099 45 T CA -0.025 62.101 62.100 0.044 0.000 1.063 45 T CB -0.174 68.720 68.868 0.043 0.000 0.948 45 T HN 0.220 nan 8.240 nan 0.000 0.506 46 N N 1.934 120.668 118.700 0.057 0.000 2.746 46 N HA -0.119 4.621 4.740 0.000 0.000 0.250 46 N C -1.070 174.491 175.510 0.085 0.000 1.055 46 N CA 0.724 53.813 53.050 0.066 0.000 0.699 46 N CB -1.254 37.267 38.487 0.056 0.000 0.919 46 N HN 0.766 nan 8.380 nan 0.000 0.548 47 E N -0.632 119.622 120.200 0.090 0.000 2.293 47 E HA 0.673 5.023 4.350 0.000 0.000 0.270 47 E C -0.311 176.355 176.600 0.110 0.000 0.879 47 E CA -1.010 55.450 56.400 0.099 0.000 0.756 47 E CB 2.484 32.227 29.700 0.072 0.000 1.208 47 E HN 0.130 nan 8.360 nan 0.000 0.428 48 V N -0.903 119.090 119.914 0.132 0.000 2.876 48 V HA 0.616 4.736 4.120 0.000 0.000 0.312 48 V C -1.154 175.015 176.094 0.125 0.000 1.085 48 V CA -0.875 61.490 62.300 0.108 0.000 0.945 48 V CB 2.157 34.025 31.823 0.075 0.000 1.017 48 V HN 0.607 nan 8.190 nan 0.000 0.428 49 D N 2.133 122.580 120.400 0.077 0.000 2.344 49 D HA 0.719 5.359 4.640 0.000 0.000 0.239 49 D C -0.912 175.454 176.300 0.111 0.000 1.064 49 D CA -0.029 54.017 54.000 0.078 0.000 0.829 49 D CB 1.863 42.693 40.800 0.049 0.000 1.129 49 D HN 0.626 nan 8.370 nan 0.000 0.506 50 V N 2.940 122.987 119.914 0.222 0.000 2.962 50 V HA 0.521 4.641 4.120 0.000 0.000 0.313 50 V C -0.327 175.955 176.094 0.313 0.000 1.099 50 V CA -0.890 61.601 62.300 0.318 0.000 0.971 50 V CB 2.373 34.511 31.823 0.525 0.000 1.028 50 V HN 0.356 nan 8.190 nan 0.000 0.430 51 V N 4.205 124.282 119.914 0.271 0.000 2.487 51 V HA 0.702 4.822 4.120 0.000 0.000 0.298 51 V C -0.807 175.403 176.094 0.193 0.000 1.028 51 V CA -0.460 61.902 62.300 0.104 0.000 0.860 51 V CB 1.174 33.022 31.823 0.042 0.000 0.991 51 V HN 0.802 nan 8.190 nan 0.000 0.427 52 F N 1.634 121.620 119.950 0.061 0.000 2.631 52 F HA 0.791 5.318 4.527 0.000 0.000 0.308 52 F C -1.475 174.382 175.800 0.095 0.000 1.097 52 F CA -1.479 56.469 58.000 -0.088 0.000 0.952 52 F CB 1.241 40.035 39.000 -0.344 0.000 1.307 52 F HN 0.318 nan 8.300 nan 0.000 0.450 53 W N 2.536 123.878 121.300 0.069 0.000 2.358 53 W HA 0.385 5.045 4.660 0.000 0.000 0.307 53 W C -0.060 176.516 176.519 0.094 0.000 1.203 53 W CA -0.886 56.459 57.345 0.000 0.000 1.279 53 W CB 0.836 30.279 29.460 -0.029 0.000 1.264 53 W HN 0.711 nan 8.180 nan 0.000 0.474 54 Q N 3.049 123.019 119.800 0.283 0.000 2.566 54 Q HA 0.062 4.402 4.340 0.000 0.000 0.221 54 Q C 0.188 176.245 176.000 0.095 0.000 1.195 54 Q CA -0.206 55.736 55.803 0.231 0.000 0.967 54 Q CB 0.401 29.300 28.738 0.269 0.000 1.337 54 Q HN 0.470 nan 8.270 nan 0.000 0.553 55 Q N 2.517 122.388 119.800 0.117 0.000 2.263 55 Q HA 0.085 4.425 4.340 0.000 0.000 0.270 55 Q C -1.145 174.926 176.000 0.118 0.000 1.104 55 Q CA 0.463 56.323 55.803 0.094 0.000 0.909 55 Q CB 0.563 29.370 28.738 0.114 0.000 1.214 55 Q HN 0.423 nan 8.270 nan 0.000 0.400 56 T N 3.363 118.008 114.554 0.152 0.000 2.841 56 T HA 0.434 4.784 4.350 0.000 0.000 0.285 56 T C -0.718 174.185 174.700 0.339 0.000 0.991 56 T CA -0.571 61.700 62.100 0.285 0.000 0.966 56 T CB 1.847 70.947 68.868 0.385 0.000 0.962 56 T HN 0.419 nan 8.240 nan 0.000 0.438 57 T N 3.468 118.241 114.554 0.364 0.000 2.886 57 T HA 0.752 5.102 4.350 0.000 0.000 0.292 57 T C -1.634 173.326 174.700 0.434 0.000 1.012 57 T CA -0.708 61.523 62.100 0.218 0.000 0.982 57 T CB 0.914 69.851 68.868 0.114 0.000 1.018 57 T HN 0.779 nan 8.240 nan 0.000 0.451 58 W N 1.481 122.851 121.300 0.117 0.000 2.926 58 W HA 0.718 5.378 4.660 0.000 0.000 0.361 58 W C -1.438 175.149 176.519 0.112 0.000 1.195 58 W CA -0.971 56.454 57.345 0.133 0.000 1.177 58 W CB 0.445 30.037 29.460 0.220 0.000 1.453 58 W HN 0.596 nan 8.180 nan 0.000 0.571 59 S N 1.300 117.157 115.700 0.260 0.000 2.472 59 S HA 0.520 4.990 4.470 0.000 0.000 0.303 59 S C -1.639 173.100 174.600 0.232 0.000 1.099 59 S CA -0.377 57.883 58.200 0.100 0.000 1.077 59 S CB 1.367 64.610 63.200 0.072 0.000 1.031 59 S HN 0.571 nan 8.310 nan 0.000 0.487 60 D N 2.528 123.006 120.400 0.129 0.000 2.358 60 D HA 0.358 4.998 4.640 0.000 0.000 0.253 60 D C 0.826 177.166 176.300 0.067 0.000 1.288 60 D CA -0.535 53.557 54.000 0.154 0.000 0.950 60 D CB 0.903 41.872 40.800 0.281 0.000 1.197 60 D HN 0.483 nan 8.370 nan 0.000 0.550 61 R N 1.012 121.532 120.500 0.033 0.000 2.189 61 R HA -0.044 4.296 4.340 0.000 0.000 0.223 61 R C 1.792 178.105 176.300 0.023 0.000 1.092 61 R CA 1.124 57.231 56.100 0.011 0.000 0.989 61 R CB -0.990 29.308 30.300 -0.003 0.000 0.876 61 R HN 0.549 nan 8.270 nan 0.000 0.457 62 T N -1.087 113.485 114.554 0.030 0.000 2.977 62 T HA -0.043 4.307 4.350 0.000 0.000 0.271 62 T C 1.894 176.630 174.700 0.061 0.000 1.105 62 T CA 0.851 62.972 62.100 0.034 0.000 1.116 62 T CB -0.232 68.649 68.868 0.022 0.000 0.878 62 T HN 0.170 nan 8.240 nan 0.000 0.509 63 L N 0.517 121.793 121.223 0.088 0.000 2.509 63 L HA 0.389 4.729 4.340 0.000 0.000 0.222 63 L C 1.838 178.847 176.870 0.233 0.000 1.123 63 L CA -0.192 54.735 54.840 0.145 0.000 0.856 63 L CB -0.705 41.448 42.059 0.156 0.000 0.985 63 L HN 0.303 nan 8.230 nan 0.000 0.456 64 A N 0.728 123.617 122.820 0.114 0.000 2.483 64 A HA 0.223 4.543 4.320 0.000 0.000 0.238 64 A C -0.750 176.941 177.584 0.178 0.000 1.070 64 A CA 0.052 52.106 52.037 0.030 0.000 0.770 64 A CB -0.152 18.816 19.000 -0.054 0.000 1.008 64 A HN 0.417 nan 8.150 nan 0.000 0.497 65 W N 1.223 122.505 121.300 -0.030 0.000 3.118 65 W HA 0.550 5.211 4.660 0.000 0.000 0.328 65 W C -0.742 175.822 176.519 0.075 0.000 1.239 65 W CA -1.137 56.193 57.345 -0.025 0.000 1.176 65 W CB 0.924 30.291 29.460 -0.155 0.000 1.433 65 W HN 0.536 nan 8.180 nan 0.000 0.562 66 N N 1.658 120.561 118.700 0.338 0.000 2.416 66 N HA 0.108 4.848 4.740 0.000 0.000 0.265 66 N C -0.016 175.729 175.510 0.391 0.000 1.195 66 N CA 0.515 53.723 53.050 0.263 0.000 0.943 66 N CB 0.933 39.602 38.487 0.302 0.000 1.115 66 N HN 0.557 nan 8.380 nan 0.000 0.481 67 S N 0.993 116.772 115.700 0.132 0.000 2.525 67 S HA 0.068 4.538 4.470 0.000 0.000 0.242 67 S C 1.334 175.967 174.600 0.056 0.000 1.164 67 S CA -0.341 57.985 58.200 0.209 0.000 1.154 67 S CB -0.401 62.891 63.200 0.154 0.000 0.875 67 S HN 0.455 nan 8.310 nan 0.000 0.482 68 S N 1.297 116.991 115.700 -0.010 0.000 2.382 68 S HA -0.133 4.337 4.470 0.000 0.000 0.228 68 S C 0.868 175.206 174.600 -0.437 0.000 1.027 68 S CA 0.680 58.739 58.200 -0.235 0.000 0.991 68 S CB -0.719 62.318 63.200 -0.273 0.000 0.823 68 S HN 0.812 nan 8.310 nan 0.000 0.469 69 H N 0.369 119.466 119.070 0.045 0.000 2.651 69 H HA 0.578 5.134 4.556 0.000 0.000 0.241 69 H C -0.634 174.728 175.328 0.056 0.000 1.225 69 H CA -0.253 55.811 56.048 0.026 0.000 0.942 69 H CB 0.406 30.156 29.762 -0.020 0.000 1.996 69 H HN 0.260 nan 8.280 nan 0.000 0.600 70 S N 1.110 116.930 115.700 0.199 0.000 2.618 70 S HA 0.405 4.875 4.470 0.000 0.000 0.277 70 S C -2.647 172.109 174.600 0.259 0.000 1.138 70 S CA -1.226 57.129 58.200 0.259 0.000 0.844 70 S CB 2.566 66.031 63.200 0.442 0.000 1.127 70 S HN 0.027 nan 8.310 nan 0.000 0.474 71 P HA 0.089 nan 4.420 nan 0.000 0.265 71 P C -0.044 177.494 177.300 0.397 0.000 1.187 71 P CA 0.187 63.428 63.100 0.236 0.000 0.766 71 P CB 0.303 32.107 31.700 0.173 0.000 0.820 72 D N 1.668 122.231 120.400 0.272 0.000 2.369 72 D HA -0.002 4.638 4.640 0.000 0.000 0.211 72 D C -0.086 176.354 176.300 0.234 0.000 1.077 72 D CA 0.408 54.536 54.000 0.213 0.000 0.842 72 D CB 0.496 41.310 40.800 0.024 0.000 0.947 72 D HN 0.409 nan 8.370 nan 0.000 0.509 73 Q N -0.010 119.984 119.800 0.325 0.000 2.377 73 Q HA 0.516 4.857 4.340 0.000 0.000 0.279 73 Q C -1.195 174.946 176.000 0.236 0.000 1.049 73 Q CA -1.019 54.947 55.803 0.272 0.000 0.825 73 Q CB 3.313 32.120 28.738 0.115 0.000 1.401 73 Q HN 0.097 nan 8.270 nan 0.000 0.404 74 V N -1.982 118.050 119.914 0.197 0.000 3.159 74 V HA 0.718 4.838 4.120 0.000 0.000 0.308 74 V C -0.669 175.452 176.094 0.045 0.000 1.190 74 V CA -0.840 61.502 62.300 0.069 0.000 1.037 74 V CB 2.161 33.965 31.823 -0.033 0.000 1.060 74 V HN 0.675 nan 8.190 nan 0.000 0.437 75 S N 1.237 116.945 115.700 0.012 0.000 2.499 75 S HA 0.781 5.251 4.470 0.000 0.000 0.279 75 S C -0.379 174.215 174.600 -0.009 0.000 1.219 75 S CA -0.489 57.713 58.200 0.004 0.000 1.062 75 S CB 1.246 64.445 63.200 -0.002 0.000 0.978 75 S HN 0.839 nan 8.310 nan 0.000 0.489 76 V N 5.078 124.987 119.914 -0.008 0.000 2.588 76 V HA 0.404 4.524 4.120 0.000 0.000 0.304 76 V C -2.517 173.559 176.094 -0.030 0.000 1.042 76 V CA -2.413 59.875 62.300 -0.019 0.000 0.877 76 V CB 1.684 33.500 31.823 -0.011 0.000 0.996 76 V HN 0.582 nan 8.190 nan 0.000 0.425 77 P HA 0.145 nan 4.420 nan 0.000 0.265 77 P C 1.158 178.413 177.300 -0.076 0.000 1.193 77 P CA 0.050 63.121 63.100 -0.048 0.000 0.765 77 P CB 0.437 32.114 31.700 -0.037 0.000 0.823 78 I N 0.963 121.449 120.570 -0.140 0.000 2.614 78 I HA -0.198 3.972 4.170 0.000 0.000 0.258 78 I C 1.647 177.692 176.117 -0.120 0.000 1.189 78 I CA 1.634 62.814 61.300 -0.200 0.000 1.462 78 I CB -0.843 36.890 38.000 -0.444 0.000 1.092 78 I HN 0.227 nan 8.210 nan 0.000 0.442 79 S N 0.433 116.082 115.700 -0.085 0.000 2.442 79 S HA -0.073 4.397 4.470 0.000 0.000 0.236 79 S C 1.778 176.361 174.600 -0.028 0.000 1.007 79 S CA 1.229 59.397 58.200 -0.053 0.000 0.965 79 S CB -0.643 62.532 63.200 -0.043 0.000 0.773 79 S HN 0.533 nan 8.310 nan 0.000 0.504 80 S N 0.783 116.468 115.700 -0.024 0.000 2.575 80 S HA 0.447 4.917 4.470 0.000 0.000 0.215 80 S C 0.197 174.816 174.600 0.031 0.000 0.966 80 S CA -0.245 57.952 58.200 -0.006 0.000 0.911 80 S CB -0.189 62.999 63.200 -0.018 0.000 0.780 80 S HN 0.434 nan 8.310 nan 0.000 0.514 81 L N 0.133 121.382 121.223 0.044 0.000 2.341 81 L HA 0.514 4.854 4.340 0.000 0.000 0.267 81 L C -0.644 176.331 176.870 0.174 0.000 1.009 81 L CA -0.997 53.924 54.840 0.135 0.000 0.819 81 L CB 1.425 43.578 42.059 0.156 0.000 1.323 81 L HN 0.335 nan 8.230 nan 0.000 0.425 82 W N 3.066 124.416 121.300 0.082 0.000 2.210 82 W HA 0.446 5.107 4.660 0.000 0.000 0.330 82 W C -1.040 175.485 176.519 0.009 0.000 1.334 82 W CA 0.148 57.509 57.345 0.027 0.000 1.227 82 W CB 0.705 30.169 29.460 0.007 0.000 1.178 82 W HN 0.085 nan 8.180 nan 0.000 0.560 83 V N 8.272 127.522 119.914 -1.108 0.000 2.760 83 V HA 0.355 4.475 4.120 0.000 0.000 0.309 83 V C -1.884 173.015 176.094 -1.993 0.000 1.077 83 V CA -2.154 59.361 62.300 -1.307 0.000 0.910 83 V CB 2.082 33.557 31.823 -0.581 0.000 1.008 83 V HN 0.457 nan 8.190 nan 0.000 0.424 84 P HA 0.134 nan 4.420 nan 0.000 0.268 84 P C -0.572 176.407 177.300 -0.535 0.000 1.205 84 P CA -0.093 62.302 63.100 -1.176 0.000 0.771 84 P CB 0.353 31.646 31.700 -0.678 0.000 0.858 85 D N 3.613 123.886 120.400 -0.213 0.000 2.934 85 D HA 0.041 4.681 4.640 0.000 0.000 0.237 85 D C -0.020 176.318 176.300 0.064 0.000 1.158 85 D CA -0.056 53.920 54.000 -0.040 0.000 0.971 85 D CB -0.650 40.207 40.800 0.094 0.000 1.123 85 D HN 0.261 nan 8.370 nan 0.000 0.467 86 L N 0.518 121.754 121.223 0.022 0.000 2.453 86 L HA 0.420 4.761 4.340 0.000 0.000 0.272 86 L C 0.619 177.550 176.870 0.102 0.000 1.182 86 L CA -0.288 54.616 54.840 0.106 0.000 0.858 86 L CB 0.776 42.892 42.059 0.095 0.000 1.120 86 L HN 0.300 nan 8.230 nan 0.000 0.474 87 A N 2.623 125.548 122.820 0.175 0.000 2.475 87 A HA 0.798 5.119 4.320 0.000 0.000 0.301 87 A C -0.607 177.110 177.584 0.221 0.000 1.059 87 A CA -0.573 51.511 52.037 0.078 0.000 0.710 87 A CB 1.655 20.551 19.000 -0.173 0.000 1.288 87 A HN 0.736 nan 8.150 nan 0.000 0.408 88 A N 0.843 123.785 122.820 0.204 0.000 2.302 88 A HA 0.542 4.862 4.320 0.000 0.000 0.295 88 A C 0.016 177.790 177.584 0.317 0.000 1.235 88 A CA -0.291 51.949 52.037 0.337 0.000 0.876 88 A CB -0.351 18.943 19.000 0.489 0.000 1.133 88 A HN 0.826 nan 8.150 nan 0.000 0.533 89 Y N 1.959 122.386 120.300 0.210 0.000 2.421 89 Y HA -0.142 4.408 4.550 0.000 0.000 0.292 89 Y C 1.950 177.963 175.900 0.189 0.000 1.136 89 Y CA 1.898 60.136 58.100 0.229 0.000 1.255 89 Y CB 0.029 38.635 38.460 0.242 0.000 0.991 89 Y HN 0.827 nan 8.280 nan 0.000 0.552 90 N N -0.126 118.790 118.700 0.361 0.000 2.235 90 N HA 0.208 4.948 4.740 0.000 0.000 0.209 90 N C 0.121 175.820 175.510 0.316 0.000 1.122 90 N CA 0.321 53.547 53.050 0.293 0.000 0.845 90 N CB -0.195 38.442 38.487 0.251 0.000 1.004 90 N HN 0.036 nan 8.380 nan 0.000 0.499 91 A N 1.285 124.270 122.820 0.275 0.000 2.477 91 A HA 0.404 4.724 4.320 0.000 0.000 0.246 91 A C 1.123 178.683 177.584 -0.040 0.000 1.078 91 A CA -0.522 51.541 52.037 0.043 0.000 0.770 91 A CB -0.113 18.856 19.000 -0.052 0.000 1.011 91 A HN 0.497 nan 8.150 nan 0.000 0.494 92 I N 0.073 120.577 120.570 -0.111 0.000 4.081 92 I HA 0.287 4.457 4.170 0.000 0.000 0.333 92 I C 0.345 176.395 176.117 -0.112 0.000 1.413 92 I CA 0.166 61.421 61.300 -0.075 0.000 1.110 92 I CB -0.057 37.928 38.000 -0.026 0.000 1.082 92 I HN 0.437 nan 8.210 nan 0.000 0.402 93 S N 1.074 116.670 115.700 -0.173 0.000 2.595 93 S HA 0.538 5.008 4.470 0.000 0.000 0.281 93 S C -0.540 173.960 174.600 -0.165 0.000 1.117 93 S CA -0.901 57.207 58.200 -0.153 0.000 0.873 93 S CB 1.953 65.062 63.200 -0.152 0.000 1.108 93 S HN 0.342 nan 8.310 nan 0.000 0.477 94 K N 0.497 120.816 120.400 -0.135 0.000 2.237 94 K HA 0.417 4.737 4.320 0.000 0.000 0.270 94 K C -2.664 173.863 176.600 -0.122 0.000 1.015 94 K CA -1.498 54.710 56.287 -0.132 0.000 0.949 94 K CB -0.318 32.111 32.500 -0.119 0.000 0.976 94 K HN 0.389 nan 8.250 nan 0.000 0.472 95 P HA -0.051 nan 4.420 nan 0.000 0.263 95 P C -0.955 176.291 177.300 -0.091 0.000 1.195 95 P CA 0.325 63.371 63.100 -0.090 0.000 0.762 95 P CB 0.489 32.164 31.700 -0.041 0.000 0.799 96 E N 2.902 123.038 120.200 -0.107 0.000 2.046 96 E HA 0.249 4.599 4.350 0.000 0.000 0.279 96 E C -0.728 175.812 176.600 -0.099 0.000 0.989 96 E CA -0.767 55.579 56.400 -0.090 0.000 0.798 96 E CB 0.586 30.236 29.700 -0.085 0.000 1.086 96 E HN 0.150 nan 8.360 nan 0.000 0.399 97 V N 7.097 126.968 119.914 -0.072 0.000 2.439 97 V HA 0.018 4.138 4.120 0.000 0.000 0.271 97 V C 1.163 177.223 176.094 -0.057 0.000 1.040 97 V CA 0.130 62.390 62.300 -0.067 0.000 1.002 97 V CB 0.837 32.648 31.823 -0.021 0.000 1.000 97 V HN 0.784 nan 8.190 nan 0.000 0.477 98 L N 3.995 125.177 121.223 -0.067 0.000 2.567 98 L HA 0.158 4.498 4.340 0.000 0.000 0.225 98 L C 1.024 177.867 176.870 -0.045 0.000 1.119 98 L CA 0.261 55.073 54.840 -0.047 0.000 0.871 98 L CB -0.250 41.788 42.059 -0.035 0.000 1.036 98 L HN 0.809 nan 8.230 nan 0.000 0.459 99 T N -3.383 111.136 114.554 -0.058 0.000 2.930 99 T HA 0.552 4.902 4.350 0.000 0.000 0.290 99 T C -2.663 172.019 174.700 -0.031 0.000 1.052 99 T CA -2.166 59.894 62.100 -0.066 0.000 1.017 99 T CB 1.336 70.126 68.868 -0.130 0.000 1.137 99 T HN -0.282 nan 8.240 nan 0.000 0.511 100 P HA 0.129 nan 4.420 nan 0.000 0.262 100 P C -0.455 176.873 177.300 0.047 0.000 1.182 100 P CA -0.008 63.091 63.100 -0.002 0.000 0.761 100 P CB 0.135 31.825 31.700 -0.016 0.000 0.795 101 Q N 2.363 122.199 119.800 0.061 0.000 3.181 101 Q HA 0.248 4.588 4.340 0.000 0.000 0.293 101 Q C -0.452 175.584 176.000 0.059 0.000 1.406 101 Q CA -0.027 55.849 55.803 0.122 0.000 1.026 101 Q CB -0.287 28.491 28.738 0.066 0.000 1.630 101 Q HN 0.419 nan 8.270 nan 0.000 0.553 102 L N 0.377 121.670 121.223 0.117 0.000 2.346 102 L HA 0.790 5.130 4.340 0.000 0.000 0.276 102 L C -0.259 176.690 176.870 0.131 0.000 1.006 102 L CA -1.010 53.863 54.840 0.054 0.000 0.817 102 L CB 1.688 43.763 42.059 0.028 0.000 1.272 102 L HN 0.250 nan 8.230 nan 0.000 0.421 103 A N 2.294 125.140 122.820 0.043 0.000 2.311 103 A HA 0.816 5.136 4.320 0.000 0.000 0.334 103 A C -0.686 176.912 177.584 0.024 0.000 1.139 103 A CA -0.592 51.494 52.037 0.081 0.000 0.830 103 A CB 1.394 20.393 19.000 -0.001 0.000 1.234 103 A HN 0.684 nan 8.150 nan 0.000 0.483 104 R N 0.410 120.912 120.500 0.004 0.000 2.294 104 R HA 0.569 4.909 4.340 0.000 0.000 0.319 104 R C -1.569 174.712 176.300 -0.032 0.000 0.984 104 R CA -0.062 56.033 56.100 -0.007 0.000 0.861 104 R CB 1.018 31.309 30.300 -0.014 0.000 1.104 104 R HN 0.433 nan 8.270 nan 0.000 0.451 105 V N 5.561 125.492 119.914 0.028 0.000 2.444 105 V HA 0.417 4.537 4.120 0.000 0.000 0.294 105 V C -0.286 175.890 176.094 0.137 0.000 1.022 105 V CA -0.886 61.447 62.300 0.056 0.000 0.850 105 V CB 1.797 33.700 31.823 0.133 0.000 0.992 105 V HN 0.515 nan 8.190 nan 0.000 0.426 106 V N 3.742 123.649 119.914 -0.012 0.000 2.863 106 V HA 0.225 4.345 4.120 0.000 0.000 0.307 106 V C 1.550 177.369 176.094 -0.458 0.000 1.061 106 V CA 0.390 62.614 62.300 -0.126 0.000 1.024 106 V CB 1.827 33.567 31.823 -0.138 0.000 1.049 106 V HN 1.057 nan 8.190 nan 0.000 0.471 107 S N 1.089 116.259 115.700 -0.884 0.000 2.500 107 S HA -0.162 4.308 4.470 0.000 0.000 0.239 107 S C 1.082 175.177 174.600 -0.841 0.000 0.989 107 S CA 1.190 58.358 58.200 -1.720 0.000 0.951 107 S CB -0.481 61.736 63.200 -1.640 0.000 0.759 107 S HN 0.965 nan 8.310 nan 0.000 0.523 108 D N -0.001 120.123 120.400 -0.460 0.000 2.339 108 D HA 0.274 4.914 4.640 0.000 0.000 0.217 108 D C 1.391 177.583 176.300 -0.180 0.000 1.050 108 D CA 0.574 54.415 54.000 -0.265 0.000 0.856 108 D CB -0.528 40.163 40.800 -0.181 0.000 0.922 108 D HN 0.578 nan 8.370 nan 0.000 0.518 109 G N -0.242 108.445 108.800 -0.188 0.000 2.179 109 G HA2 -0.234 3.726 3.960 0.000 0.000 0.220 109 G HA3 -0.234 3.726 3.960 0.000 0.000 0.220 109 G C -0.106 174.732 174.900 -0.104 0.000 0.990 109 G CA -0.297 44.750 45.100 -0.087 0.000 0.646 109 G HN 0.282 nan 8.290 nan 0.000 0.517 110 E N 0.382 120.498 120.200 -0.139 0.000 2.360 110 E HA 0.492 4.842 4.350 0.000 0.000 0.269 110 E C 0.234 176.685 176.600 -0.248 0.000 1.022 110 E CA -0.046 56.251 56.400 -0.172 0.000 0.887 110 E CB 1.925 31.547 29.700 -0.129 0.000 0.990 110 E HN 0.305 nan 8.360 nan 0.000 0.426 111 V N 3.708 123.350 119.914 -0.452 0.000 2.604 111 V HA 0.363 4.483 4.120 0.000 0.000 0.305 111 V C -0.545 175.206 176.094 -0.570 0.000 1.043 111 V CA -1.007 60.927 62.300 -0.610 0.000 0.888 111 V CB 1.897 33.019 31.823 -1.168 0.000 0.995 111 V HN 0.430 nan 8.190 nan 0.000 0.429 112 L N 4.810 125.840 121.223 -0.322 0.000 2.343 112 L HA 0.632 4.972 4.340 0.000 0.000 0.278 112 L C -1.557 175.307 176.870 -0.011 0.000 0.996 112 L CA -0.378 54.370 54.840 -0.152 0.000 0.831 112 L CB 1.399 43.414 42.059 -0.074 0.000 1.232 112 L HN 0.663 nan 8.230 nan 0.000 0.413 113 Y N 6.064 126.327 120.300 -0.062 0.000 2.326 113 Y HA 0.611 5.161 4.550 0.000 0.000 0.331 113 Y C -0.857 175.082 175.900 0.065 0.000 0.962 113 Y CA -1.255 56.874 58.100 0.048 0.000 1.167 113 Y CB 1.758 40.351 38.460 0.223 0.000 1.148 113 Y HN 0.734 nan 8.280 nan 0.000 0.463 114 M N 10.358 129.773 119.600 -0.309 0.000 2.693 114 M HA 0.394 4.874 4.480 0.000 0.000 0.224 114 M C -2.855 173.175 176.300 -0.450 0.000 1.149 114 M CA -1.770 53.338 55.300 -0.319 0.000 0.622 114 M CB 0.600 33.095 32.600 -0.175 0.000 1.443 114 M HN 0.341 nan 8.290 nan 0.000 0.431 115 P HA 0.115 nan 4.420 nan 0.000 0.275 115 P C -0.602 176.551 177.300 -0.245 0.000 1.228 115 P CA -0.025 62.812 63.100 -0.439 0.000 0.786 115 P CB 1.299 32.722 31.700 -0.462 0.000 0.927 116 S N 2.297 117.882 115.700 -0.192 0.000 2.499 116 S HA 0.401 4.871 4.470 0.000 0.000 0.275 116 S C -0.093 174.412 174.600 -0.157 0.000 1.257 116 S CA -0.580 57.605 58.200 -0.025 0.000 1.050 116 S CB -0.685 62.555 63.200 0.066 0.000 0.937 116 S HN 0.247 nan 8.310 nan 0.000 0.490 117 I N 4.837 125.193 120.570 -0.356 0.000 2.465 117 I HA 0.451 4.621 4.170 0.000 0.000 0.291 117 I C 0.096 175.885 176.117 -0.547 0.000 1.014 117 I CA -0.738 60.257 61.300 -0.508 0.000 1.093 117 I CB 1.999 39.566 38.000 -0.722 0.000 1.267 117 I HN 0.520 nan 8.210 nan 0.000 0.431 118 R N 5.937 126.265 120.500 -0.287 0.000 2.338 118 R HA 0.559 4.900 4.340 0.000 0.000 0.317 118 R C -1.104 175.104 176.300 -0.154 0.000 0.968 118 R CA -0.296 55.701 56.100 -0.171 0.000 0.849 118 R CB 1.632 31.880 30.300 -0.087 0.000 1.128 118 R HN 0.732 nan 8.270 nan 0.000 0.448 119 Q N 2.932 122.671 119.800 -0.102 0.000 2.482 119 Q HA 0.386 4.726 4.340 0.000 0.000 0.286 119 Q C -1.423 174.337 176.000 -0.400 0.000 1.007 119 Q CA -0.886 54.758 55.803 -0.265 0.000 0.801 119 Q CB 2.177 30.735 28.738 -0.299 0.000 1.455 119 Q HN 0.572 nan 8.270 nan 0.000 0.398 120 R N 1.136 121.323 120.500 -0.521 0.000 2.604 120 R HA 0.644 4.984 4.340 0.000 0.000 0.287 120 R C -1.201 174.753 176.300 -0.576 0.000 0.970 120 R CA -0.311 55.566 56.100 -0.372 0.000 0.946 120 R CB 1.175 31.382 30.300 -0.154 0.000 1.127 120 R HN 0.362 nan 8.270 nan 0.000 0.473 121 F N -0.680 119.308 119.950 0.062 0.000 2.588 121 F HA 0.323 4.850 4.527 0.000 0.000 0.314 121 F C 0.254 176.085 175.800 0.051 0.000 1.069 121 F CA -0.894 57.143 58.000 0.062 0.000 0.931 121 F CB 2.239 41.279 39.000 0.068 0.000 1.260 121 F HN 0.285 nan 8.300 nan 0.000 0.465 122 S N 1.999 117.847 115.700 0.246 0.000 2.438 122 S HA 0.784 5.254 4.470 0.000 0.000 0.293 122 S C -0.642 174.054 174.600 0.160 0.000 1.141 122 S CA -0.268 58.029 58.200 0.162 0.000 1.080 122 S CB -0.215 63.059 63.200 0.123 0.000 0.978 122 S HN 0.902 nan 8.310 nan 0.000 0.479 123 c N 2.422 121.097 118.600 0.125 0.000 3.249 123 c HA 0.575 5.145 4.570 0.000 0.000 0.350 123 c C -0.903 173.231 174.090 0.073 0.000 1.431 123 c CA -0.995 55.388 56.329 0.090 0.000 1.209 123 c CB 0.429 42.984 42.510 0.074 0.000 1.546 123 c HN 0.634 nan 8.230 nan 0.000 0.450 124 D N 0.778 121.208 120.400 0.049 0.000 2.359 124 D HA 0.372 5.012 4.640 0.000 0.000 0.250 124 D C 0.841 177.155 176.300 0.025 0.000 1.264 124 D CA 0.176 54.193 54.000 0.028 0.000 0.911 124 D CB 0.970 41.774 40.800 0.007 0.000 1.056 124 D HN 0.455 nan 8.370 nan 0.000 0.499 125 V N 2.601 122.533 119.914 0.029 0.000 3.647 125 V HA -0.023 4.097 4.120 0.000 0.000 0.279 125 V C 1.040 177.106 176.094 -0.047 0.000 1.314 125 V CA 0.264 62.571 62.300 0.011 0.000 1.125 125 V CB -0.640 31.226 31.823 0.071 0.000 0.907 125 V HN 0.605 nan 8.190 nan 0.000 0.434 126 S N 1.172 116.851 115.700 -0.036 0.000 2.549 126 S HA 0.397 4.867 4.470 0.000 0.000 0.286 126 S C 1.330 175.880 174.600 -0.083 0.000 1.314 126 S CA 0.461 58.635 58.200 -0.044 0.000 1.062 126 S CB 0.781 63.965 63.200 -0.027 0.000 0.865 126 S HN 1.280 nan 8.310 nan 0.000 0.498 127 G N 1.162 109.915 108.800 -0.078 0.000 2.179 127 G HA2 -0.298 3.662 3.960 0.000 0.000 0.260 127 G HA3 -0.298 3.662 3.960 0.000 0.000 0.260 127 G C 0.601 175.415 174.900 -0.143 0.000 0.977 127 G CA 0.182 45.224 45.100 -0.096 0.000 0.641 127 G HN 1.373 nan 8.290 nan 0.000 0.533 128 V N 0.373 120.182 119.914 -0.174 0.000 2.490 128 V HA -0.010 4.111 4.120 0.000 0.000 0.250 128 V C 1.711 177.739 176.094 -0.110 0.000 1.061 128 V CA 2.785 64.933 62.300 -0.255 0.000 1.064 128 V CB -0.000 31.691 31.823 -0.220 0.000 0.670 128 V HN 0.378 nan 8.190 nan 0.000 0.461 129 D N 0.302 120.670 120.400 -0.053 0.000 2.587 129 D HA 0.174 4.814 4.640 0.000 0.000 0.233 129 D C 0.460 176.739 176.300 -0.035 0.000 1.213 129 D CA 0.483 54.469 54.000 -0.023 0.000 0.827 129 D CB -0.146 40.653 40.800 -0.001 0.000 1.006 129 D HN 0.721 nan 8.370 nan 0.000 0.490 130 T N -3.503 111.017 114.554 -0.055 0.000 2.910 130 T HA 0.316 4.666 4.350 0.000 0.000 0.287 130 T C 1.275 175.945 174.700 -0.050 0.000 1.050 130 T CA -0.667 61.404 62.100 -0.048 0.000 1.011 130 T CB 1.770 70.607 68.868 -0.051 0.000 1.195 130 T HN -0.251 nan 8.240 nan 0.000 0.540 131 E N 1.076 121.252 120.200 -0.040 0.000 2.110 131 E HA -0.105 4.245 4.350 0.000 0.000 0.193 131 E C 2.237 178.809 176.600 -0.048 0.000 0.988 131 E CA 1.724 58.102 56.400 -0.037 0.000 0.804 131 E CB -0.641 29.042 29.700 -0.028 0.000 0.745 131 E HN 0.802 nan 8.360 nan 0.000 0.458 132 S N -0.239 115.428 115.700 -0.055 0.000 2.527 132 S HA 0.265 4.735 4.470 0.000 0.000 0.222 132 S C 1.203 175.748 174.600 -0.091 0.000 0.985 132 S CA 0.340 58.503 58.200 -0.063 0.000 0.921 132 S CB -0.087 63.081 63.200 -0.054 0.000 0.772 132 S HN 0.426 nan 8.310 nan 0.000 0.529 133 G N 1.075 109.806 108.800 -0.115 0.000 2.855 133 G HA2 0.218 4.178 3.960 0.000 0.000 0.352 133 G HA3 0.218 4.178 3.960 0.000 0.000 0.352 133 G C -0.132 174.622 174.900 -0.243 0.000 1.415 133 G CA -0.617 44.367 45.100 -0.193 0.000 0.871 133 G HN 1.261 nan 8.290 nan 0.000 0.543 134 A N -0.897 121.665 122.820 -0.430 0.000 2.264 134 A HA 0.886 5.207 4.320 0.000 0.000 0.304 134 A C 0.466 177.890 177.584 -0.267 0.000 1.100 134 A CA 0.658 52.466 52.037 -0.382 0.000 0.839 134 A CB 1.178 19.858 19.000 -0.534 0.000 1.121 134 A HN 1.628 nan 8.150 nan 0.000 0.496 135 T N 0.978 115.459 114.554 -0.121 0.000 2.892 135 T HA 0.346 4.696 4.350 0.000 0.000 0.311 135 T C -0.817 173.884 174.700 0.002 0.000 1.033 135 T CA -0.198 61.876 62.100 -0.043 0.000 0.991 135 T CB 0.440 69.278 68.868 -0.051 0.000 0.981 135 T HN 0.783 nan 8.240 nan 0.000 0.457 136 c N 5.094 123.729 118.600 0.059 0.000 2.285 136 c HA 0.625 5.195 4.570 0.000 0.000 0.335 136 c C 0.439 174.489 174.090 -0.068 0.000 1.267 136 c CA -0.722 55.623 56.329 0.026 0.000 1.762 136 c CB -0.557 41.993 42.510 0.067 0.000 2.365 136 c HN 0.886 nan 8.230 nan 0.000 0.527 137 R N 5.173 125.638 120.500 -0.058 0.000 2.294 137 R HA 0.663 5.003 4.340 0.000 0.000 0.319 137 R C -0.985 175.248 176.300 -0.112 0.000 0.984 137 R CA -0.374 55.681 56.100 -0.075 0.000 0.861 137 R CB 0.785 31.063 30.300 -0.036 0.000 1.104 137 R HN 0.787 nan 8.270 nan 0.000 0.451 138 I N 3.973 124.440 120.570 -0.171 0.000 2.362 138 I HA 0.254 4.424 4.170 0.000 0.000 0.289 138 I C -0.212 175.846 176.117 -0.099 0.000 0.994 138 I CA -0.544 60.615 61.300 -0.235 0.000 1.158 138 I CB 1.757 39.440 38.000 -0.528 0.000 1.315 138 I HN 0.359 nan 8.210 nan 0.000 0.451 139 K N 8.050 128.453 120.400 0.005 0.000 2.293 139 K HA 0.634 4.955 4.320 0.000 0.000 0.267 139 K C -1.346 175.345 176.600 0.151 0.000 1.010 139 K CA -0.390 55.921 56.287 0.040 0.000 0.875 139 K CB 0.982 33.492 32.500 0.016 0.000 1.106 139 K HN 0.575 nan 8.250 nan 0.000 0.450 140 I N 3.265 123.905 120.570 0.117 0.000 2.465 140 I HA 0.530 4.700 4.170 0.000 0.000 0.291 140 I C 0.122 176.372 176.117 0.222 0.000 1.014 140 I CA -0.683 60.744 61.300 0.211 0.000 1.093 140 I CB 2.231 40.310 38.000 0.132 0.000 1.267 140 I HN 0.840 nan 8.210 nan 0.000 0.431 141 G N 2.572 111.597 108.800 0.375 0.000 2.649 141 G HA2 0.383 4.343 3.960 0.000 0.000 0.290 141 G HA3 0.383 4.343 3.960 0.000 0.000 0.290 141 G C -1.489 173.652 174.900 0.401 0.000 1.426 141 G CA -0.547 44.765 45.100 0.354 0.000 0.794 141 G HN 0.460 nan 8.290 nan 0.000 0.483 142 S N -0.224 115.685 115.700 0.350 0.000 2.531 142 S HA 0.100 4.570 4.470 0.000 0.000 0.279 142 S C 1.048 175.868 174.600 0.367 0.000 1.305 142 S CA -0.287 58.118 58.200 0.341 0.000 1.058 142 S CB 0.227 63.639 63.200 0.354 0.000 0.899 142 S HN 0.580 nan 8.310 nan 0.000 0.493 143 W N 3.899 125.237 121.300 0.064 0.000 2.381 143 W HA -0.120 4.540 4.660 0.000 0.000 0.301 143 W C 1.657 178.105 176.519 -0.119 0.000 1.205 143 W CA 1.687 58.974 57.345 -0.097 0.000 1.285 143 W CB -0.228 29.143 29.460 -0.148 0.000 1.133 143 W HN 0.898 nan 8.180 nan 0.000 0.521 144 T N -3.905 110.664 114.554 0.025 0.000 3.043 144 T HA 0.167 4.517 4.350 0.000 0.000 0.272 144 T C -0.655 174.029 174.700 -0.027 0.000 0.990 144 T CA -0.216 61.824 62.100 -0.101 0.000 0.897 144 T CB -0.361 68.413 68.868 -0.156 0.000 1.111 144 T HN -0.029 nan 8.240 nan 0.000 0.529 145 H N 2.417 121.638 119.070 0.253 0.000 2.587 145 H HA 0.512 5.068 4.556 0.000 0.000 0.325 145 H C 0.209 175.562 175.328 0.041 0.000 1.012 145 H CA -0.882 55.207 56.048 0.069 0.000 1.213 145 H CB 0.768 30.562 29.762 0.054 0.000 1.431 145 H HN 0.506 nan 8.280 nan 0.000 0.492 146 H N -0.325 118.715 119.070 -0.049 0.000 2.408 146 H HA 0.106 4.662 4.556 0.000 0.000 0.352 146 H C 1.449 176.678 175.328 -0.166 0.000 1.607 146 H CA -0.347 55.394 56.048 -0.511 0.000 1.445 146 H CB 0.323 29.614 29.762 -0.785 0.000 1.664 146 H HN 0.510 nan 8.280 nan 0.000 0.605 147 S N -0.738 115.010 115.700 0.080 0.000 2.442 147 S HA -0.159 4.311 4.470 0.000 0.000 0.236 147 S C 1.562 176.234 174.600 0.120 0.000 1.007 147 S CA 0.959 59.206 58.200 0.079 0.000 0.965 147 S CB -0.370 62.842 63.200 0.019 0.000 0.773 147 S HN 0.658 nan 8.310 nan 0.000 0.504 148 R N 0.583 121.238 120.500 0.257 0.000 2.297 148 R HA 0.249 4.589 4.340 0.000 0.000 0.197 148 R C 1.743 178.091 176.300 0.081 0.000 0.943 148 R CA 0.807 57.004 56.100 0.162 0.000 1.038 148 R CB 0.020 30.428 30.300 0.180 0.000 0.957 148 R HN 0.619 nan 8.270 nan 0.000 0.484 149 E N -0.160 120.048 120.200 0.014 0.000 2.306 149 E HA 0.221 4.571 4.350 0.000 0.000 0.201 149 E C 0.112 176.662 176.600 -0.083 0.000 0.874 149 E CA 0.325 56.670 56.400 -0.091 0.000 0.972 149 E CB 0.853 30.453 29.700 -0.167 0.000 0.957 149 E HN 0.056 nan 8.360 nan 0.000 0.492 150 I N 1.658 122.230 120.570 0.003 0.000 2.466 150 I HA 0.163 4.333 4.170 0.000 0.000 0.289 150 I C -0.641 175.529 176.117 0.088 0.000 1.026 150 I CA -0.747 60.586 61.300 0.055 0.000 1.078 150 I CB 2.095 40.164 38.000 0.114 0.000 1.249 150 I HN -0.033 nan 8.210 nan 0.000 0.429 151 S N 5.932 121.682 115.700 0.084 0.000 2.475 151 S HA 0.756 5.226 4.470 0.000 0.000 0.298 151 S C -0.494 174.169 174.600 0.105 0.000 1.119 151 S CA -0.669 57.585 58.200 0.089 0.000 1.085 151 S CB 1.786 65.027 63.200 0.068 0.000 1.028 151 S HN 0.436 nan 8.310 nan 0.000 0.489 152 V N -0.125 119.852 119.914 0.105 0.000 2.417 152 V HA 0.756 4.876 4.120 0.000 0.000 0.291 152 V C -1.144 175.002 176.094 0.086 0.000 1.024 152 V CA -0.654 61.710 62.300 0.107 0.000 0.861 152 V CB 0.852 32.745 31.823 0.118 0.000 0.985 152 V HN 0.861 nan 8.190 nan 0.000 0.436 153 D N 5.090 125.542 120.400 0.086 0.000 2.527 153 D HA 0.627 5.268 4.640 0.000 0.000 0.233 153 D C -2.926 173.414 176.300 0.068 0.000 1.063 153 D CA -1.202 52.839 54.000 0.069 0.000 0.880 153 D CB 2.780 43.618 40.800 0.064 0.000 1.457 153 D HN 0.507 nan 8.370 nan 0.000 0.475 154 P HA 0.083 nan 4.420 nan 0.000 0.271 154 P C -0.498 176.835 177.300 0.055 0.000 1.216 154 P CA -0.340 62.789 63.100 0.048 0.000 0.776 154 P CB 0.263 31.983 31.700 0.034 0.000 0.881 155 T N 1.887 116.477 114.554 0.061 0.000 2.891 155 T HA -0.002 4.348 4.350 0.000 0.000 0.296 155 T C 1.606 176.336 174.700 0.049 0.000 1.025 155 T CA 0.577 62.714 62.100 0.061 0.000 1.149 155 T CB -0.631 68.276 68.868 0.067 0.000 1.007 155 T HN 0.507 nan 8.240 nan 0.000 0.528 156 T N 0.435 115.016 114.554 0.045 0.000 3.007 156 T HA -0.024 4.326 4.350 0.000 0.000 0.270 156 T C 0.607 175.326 174.700 0.031 0.000 1.107 156 T CA 0.335 62.457 62.100 0.036 0.000 1.118 156 T CB -0.337 68.551 68.868 0.033 0.000 0.889 156 T HN 0.684 nan 8.240 nan 0.000 0.506 157 E N 1.987 122.208 120.200 0.036 0.000 2.467 157 E HA 0.052 4.402 4.350 0.000 0.000 0.264 157 E C 0.640 177.257 176.600 0.028 0.000 1.020 157 E CA -0.382 56.038 56.400 0.034 0.000 0.945 157 E CB 0.258 29.983 29.700 0.043 0.000 0.942 157 E HN 0.111 nan 8.360 nan 0.000 0.449 158 N N 0.884 119.597 118.700 0.022 0.000 2.585 158 N HA -0.101 4.639 4.740 0.000 0.000 0.188 158 N C 0.107 175.627 175.510 0.016 0.000 1.102 158 N CA 0.485 53.545 53.050 0.016 0.000 0.920 158 N CB -0.279 38.215 38.487 0.011 0.000 0.963 158 N HN 0.453 nan 8.380 nan 0.000 0.447 159 S N 0.041 115.755 115.700 0.025 0.000 2.566 159 S HA -0.062 4.409 4.470 0.000 0.000 0.280 159 S C 0.110 174.718 174.600 0.012 0.000 1.343 159 S CA -0.608 57.606 58.200 0.024 0.000 1.036 159 S CB 0.897 64.126 63.200 0.049 0.000 0.866 159 S HN 0.084 nan 8.310 nan 0.000 0.526 160 D N 0.832 121.225 120.400 -0.011 0.000 2.344 160 D HA 0.157 4.797 4.640 0.000 0.000 0.253 160 D C 0.059 176.346 176.300 -0.021 0.000 1.255 160 D CA -0.300 53.681 54.000 -0.032 0.000 0.894 160 D CB 0.524 41.280 40.800 -0.073 0.000 1.067 160 D HN 0.477 nan 8.370 nan 0.000 0.492 161 D N 1.329 121.740 120.400 0.019 0.000 2.363 161 D HA -0.095 4.546 4.640 0.000 0.000 0.226 161 D C 1.313 177.666 176.300 0.088 0.000 1.020 161 D CA 0.428 54.465 54.000 0.061 0.000 0.892 161 D CB 0.204 41.059 40.800 0.093 0.000 0.900 161 D HN 0.347 nan 8.370 nan 0.000 0.531 162 S N -0.883 114.824 115.700 0.013 0.000 2.593 162 S HA 0.055 4.525 4.470 0.000 0.000 0.236 162 S C 1.426 176.002 174.600 -0.040 0.000 0.991 162 S CA -0.488 57.709 58.200 -0.004 0.000 0.963 162 S CB 0.556 63.698 63.200 -0.096 0.000 0.865 162 S HN 0.146 nan 8.310 nan 0.000 0.488 163 E N 0.802 120.901 120.200 -0.168 0.000 2.110 163 E HA -0.167 4.183 4.350 0.000 0.000 0.193 163 E C 0.381 176.726 176.600 -0.424 0.000 0.988 163 E CA 1.187 57.365 56.400 -0.371 0.000 0.804 163 E CB -0.132 29.174 29.700 -0.655 0.000 0.745 163 E HN 0.745 nan 8.360 nan 0.000 0.458 164 Y N -0.782 119.499 120.300 -0.033 0.000 2.524 164 Y HA 0.210 4.760 4.550 0.000 0.000 0.266 164 Y C -0.130 175.706 175.900 -0.106 0.000 1.180 164 Y CA -0.736 57.285 58.100 -0.130 0.000 1.244 164 Y CB -0.158 38.062 38.460 -0.402 0.000 1.125 164 Y HN 0.003 nan 8.280 nan 0.000 0.524 165 F N 1.033 120.946 119.950 -0.061 0.000 2.529 165 F HA 0.189 4.716 4.527 0.000 0.000 0.365 165 F C 1.030 176.810 175.800 -0.032 0.000 1.102 165 F CA -0.498 57.480 58.000 -0.036 0.000 1.271 165 F CB 0.663 39.655 39.000 -0.014 0.000 1.120 165 F HN -0.141 nan 8.300 nan 0.000 0.579 166 S N 4.725 120.018 115.700 -0.679 0.000 2.537 166 S HA 0.003 4.473 4.470 0.000 0.000 0.286 166 S C 1.069 175.464 174.600 -0.340 0.000 1.299 166 S CA -0.136 57.805 58.200 -0.431 0.000 1.067 166 S CB 0.460 63.438 63.200 -0.370 0.000 0.864 166 S HN 0.829 nan 8.310 nan 0.000 0.494 167 Q N 3.821 123.407 119.800 -0.356 0.000 2.436 167 Q HA -0.101 4.239 4.340 0.000 0.000 0.209 167 Q C 0.226 175.992 176.000 -0.389 0.000 0.965 167 Q CA 1.363 56.941 55.803 -0.375 0.000 0.910 167 Q CB -0.276 28.162 28.738 -0.500 0.000 0.980 167 Q HN 0.902 nan 8.270 nan 0.000 0.491 168 Y N 0.661 120.937 120.300 -0.039 0.000 2.478 168 Y HA 0.271 4.821 4.550 0.000 0.000 0.261 168 Y C 1.206 177.089 175.900 -0.029 0.000 1.127 168 Y CA -0.601 57.482 58.100 -0.028 0.000 1.288 168 Y CB 0.187 38.629 38.460 -0.030 0.000 1.084 168 Y HN 0.029 nan 8.280 nan 0.000 0.530 169 S N 0.685 116.410 115.700 0.042 0.000 2.559 169 S HA -0.059 4.412 4.470 0.000 0.000 0.282 169 S C 1.580 176.234 174.600 0.089 0.000 1.336 169 S CA -0.199 58.050 58.200 0.082 0.000 1.037 169 S CB 0.609 63.845 63.200 0.059 0.000 0.853 169 S HN 0.439 nan 8.310 nan 0.000 0.523 170 R N 1.055 121.548 120.500 -0.013 0.000 2.299 170 R HA 0.127 4.467 4.340 0.000 0.000 0.197 170 R C -0.476 175.572 176.300 -0.420 0.000 0.971 170 R CA 0.488 56.409 56.100 -0.298 0.000 1.030 170 R CB 0.068 30.007 30.300 -0.601 0.000 0.932 170 R HN 0.514 nan 8.270 nan 0.000 0.477 171 F N 0.183 120.275 119.950 0.236 0.000 2.541 171 F HA 0.285 4.812 4.527 0.000 0.000 0.331 171 F C 0.096 176.079 175.800 0.304 0.000 1.057 171 F CA -1.116 57.055 58.000 0.285 0.000 0.975 171 F CB 1.276 40.504 39.000 0.379 0.000 1.246 171 F HN -0.090 nan 8.300 nan 0.000 0.484 172 E N 0.659 121.075 120.200 0.360 0.000 2.317 172 E HA 0.598 4.948 4.350 0.000 0.000 0.270 172 E C -1.526 175.056 176.600 -0.030 0.000 0.885 172 E CA -0.779 55.714 56.400 0.155 0.000 0.760 172 E CB 2.488 32.252 29.700 0.106 0.000 1.227 172 E HN 0.488 nan 8.360 nan 0.000 0.434 173 I N 3.391 123.785 120.570 -0.292 0.000 2.342 173 I HA 0.083 4.253 4.170 0.000 0.000 0.291 173 I C 0.842 176.868 176.117 -0.151 0.000 1.010 173 I CA -0.415 60.699 61.300 -0.311 0.000 1.308 173 I CB 0.894 38.559 38.000 -0.559 0.000 1.400 173 I HN 0.597 nan 8.210 nan 0.000 0.488 174 L N 4.146 125.310 121.223 -0.098 0.000 2.298 174 L HA 0.265 4.605 4.340 0.000 0.000 0.209 174 L C 0.107 176.933 176.870 -0.073 0.000 1.084 174 L CA 0.700 55.498 54.840 -0.070 0.000 0.816 174 L CB 0.024 42.050 42.059 -0.056 0.000 0.967 174 L HN 0.606 nan 8.230 nan 0.000 0.460 175 D N -1.500 118.847 120.400 -0.087 0.000 2.734 175 D HA 0.313 4.953 4.640 0.000 0.000 0.224 175 D C -1.536 174.712 176.300 -0.087 0.000 1.222 175 D CA -0.112 53.844 54.000 -0.073 0.000 0.761 175 D CB 2.708 43.475 40.800 -0.055 0.000 1.569 175 D HN -0.354 nan 8.370 nan 0.000 0.477 176 V N 2.255 122.135 119.914 -0.057 0.000 2.483 176 V HA 0.678 4.798 4.120 0.000 0.000 0.297 176 V C 0.260 176.347 176.094 -0.011 0.000 1.027 176 V CA -0.548 61.734 62.300 -0.031 0.000 0.855 176 V CB 1.516 33.362 31.823 0.038 0.000 0.995 176 V HN 0.706 nan 8.190 nan 0.000 0.424 177 T N 2.385 116.930 114.554 -0.015 0.000 2.930 177 T HA 0.886 5.236 4.350 0.000 0.000 0.290 177 T C -0.816 173.882 174.700 -0.003 0.000 1.052 177 T CA -0.910 61.185 62.100 -0.008 0.000 1.017 177 T CB 2.398 71.256 68.868 -0.016 0.000 1.137 177 T HN 0.464 nan 8.240 nan 0.000 0.511 178 Q N 0.122 119.921 119.800 -0.001 0.000 2.423 178 Q HA 0.744 5.084 4.340 0.000 0.000 0.278 178 Q C -1.121 174.878 176.000 -0.001 0.000 1.097 178 Q CA -0.876 54.928 55.803 0.000 0.000 0.809 178 Q CB 2.653 31.396 28.738 0.009 0.000 1.391 178 Q HN 0.795 nan 8.270 nan 0.000 0.428 179 K N 0.537 120.936 120.400 -0.003 0.000 2.525 179 K HA 0.438 4.758 4.320 0.000 0.000 0.254 179 K C -1.417 175.184 176.600 0.001 0.000 0.934 179 K CA -0.704 55.582 56.287 -0.002 0.000 0.802 179 K CB 1.293 33.788 32.500 -0.009 0.000 1.295 179 K HN 0.465 nan 8.250 nan 0.000 0.433 180 K N 2.527 122.931 120.400 0.007 0.000 2.218 180 K HA 0.332 4.652 4.320 0.000 0.000 0.276 180 K C -0.242 176.359 176.600 0.003 0.000 1.022 180 K CA -0.674 55.621 56.287 0.012 0.000 0.946 180 K CB 0.750 33.262 32.500 0.021 0.000 1.000 180 K HN 0.455 nan 8.250 nan 0.000 0.468 181 N N 0.300 119.000 118.700 0.000 0.000 2.577 181 N HA 0.341 5.081 4.740 0.000 0.000 0.285 181 N C -1.246 174.266 175.510 0.003 0.000 1.309 181 N CA -0.772 52.272 53.050 -0.010 0.000 0.798 181 N CB 2.160 40.629 38.487 -0.031 0.000 1.463 181 N HN 0.367 nan 8.380 nan 0.000 0.518 182 S N 0.438 116.135 115.700 -0.005 0.000 2.668 182 S HA 0.554 5.024 4.470 0.000 0.000 0.277 182 S C -1.112 173.480 174.600 -0.014 0.000 1.170 182 S CA -0.589 57.620 58.200 0.015 0.000 0.994 182 S CB 0.485 63.695 63.200 0.017 0.000 1.051 182 S HN 0.333 nan 8.310 nan 0.000 0.484 183 V N 1.923 121.837 119.914 -0.001 0.000 2.962 183 V HA 0.761 4.881 4.120 0.000 0.000 0.313 183 V C -0.026 175.995 176.094 -0.122 0.000 1.099 183 V CA -0.834 61.387 62.300 -0.131 0.000 0.971 183 V CB 1.657 33.298 31.823 -0.304 0.000 1.028 183 V HN 0.664 nan 8.190 nan 0.000 0.430 184 T N 2.006 116.420 114.554 -0.233 0.000 2.902 184 T HA 0.735 5.085 4.350 0.000 0.000 0.283 184 T C -1.183 173.254 174.700 -0.438 0.000 1.009 184 T CA -0.019 62.001 62.100 -0.134 0.000 1.051 184 T CB 0.992 69.826 68.868 -0.056 0.000 0.999 184 T HN 0.589 nan 8.240 nan 0.000 0.474 185 Y N -0.134 120.210 120.300 0.072 0.000 2.524 185 Y HA 0.337 4.887 4.550 0.000 0.000 0.344 185 Y C 1.703 177.611 175.900 0.013 0.000 1.012 185 Y CA -0.953 57.155 58.100 0.012 0.000 1.068 185 Y CB 1.565 39.985 38.460 -0.066 0.000 1.249 185 Y HN 0.595 nan 8.280 nan 0.000 0.468 186 S N 0.038 115.827 115.700 0.148 0.000 2.419 186 S HA -0.216 4.254 4.470 0.000 0.000 0.235 186 S C 1.869 176.516 174.600 0.078 0.000 1.019 186 S CA 1.668 59.919 58.200 0.084 0.000 0.982 186 S CB -0.546 62.694 63.200 0.066 0.000 0.789 186 S HN 0.906 nan 8.310 nan 0.000 0.490 187 C N -0.081 119.271 119.300 0.088 0.000 2.446 187 C HA 0.277 4.737 4.460 0.000 0.000 0.279 187 C C 0.996 176.023 174.990 0.062 0.000 1.366 187 C CA -1.354 57.691 59.018 0.045 0.000 1.763 187 C CB -1.719 26.012 27.740 -0.015 0.000 1.929 187 C HN 0.524 nan 8.230 nan 0.000 0.509 188 C N -0.050 119.317 119.300 0.111 0.000 2.985 188 C HA 0.512 4.973 4.460 0.000 0.000 0.314 188 C C -1.545 173.528 174.990 0.138 0.000 1.215 188 C CA -0.598 58.504 59.018 0.140 0.000 1.414 188 C CB 1.379 29.260 27.740 0.235 0.000 1.842 188 C HN 0.269 nan 8.230 nan 0.000 0.477 189 P HA 0.049 nan 4.420 nan 0.000 0.245 189 P C 0.076 177.372 177.300 -0.008 0.000 1.206 189 P CA 0.984 64.102 63.100 0.029 0.000 0.781 189 P CB 0.657 32.355 31.700 -0.002 0.000 0.994 190 E N -0.098 120.093 120.200 -0.016 0.000 2.232 190 E HA 0.580 4.930 4.350 0.000 0.000 0.265 190 E C -0.359 176.172 176.600 -0.115 0.000 1.001 190 E CA -1.106 55.191 56.400 -0.172 0.000 0.870 190 E CB 1.444 30.850 29.700 -0.491 0.000 1.175 190 E HN -0.066 nan 8.360 nan 0.000 0.407 191 A N 1.447 124.166 122.820 -0.169 0.000 2.327 191 A HA 0.413 4.733 4.320 0.000 0.000 0.283 191 A C -1.330 176.160 177.584 -0.157 0.000 1.127 191 A CA -0.155 51.848 52.037 -0.057 0.000 0.810 191 A CB 0.057 19.031 19.000 -0.044 0.000 1.066 191 A HN 0.486 nan 8.150 nan 0.000 0.492 192 Y N 0.722 121.113 120.300 0.151 0.000 2.364 192 Y HA 0.364 4.914 4.550 0.000 0.000 0.340 192 Y C 0.531 176.511 175.900 0.134 0.000 0.975 192 Y CA -0.419 57.797 58.100 0.193 0.000 1.089 192 Y CB 1.590 40.221 38.460 0.285 0.000 1.192 192 Y HN 0.703 nan 8.280 nan 0.000 0.454 193 E N 2.297 122.639 120.200 0.238 0.000 2.313 193 E HA 0.304 4.655 4.350 0.000 0.000 0.272 193 E C -1.200 175.492 176.600 0.153 0.000 1.038 193 E CA -0.554 55.938 56.400 0.154 0.000 0.863 193 E CB 1.019 30.788 29.700 0.115 0.000 1.060 193 E HN 0.668 nan 8.360 nan 0.000 0.402 194 D N -0.768 119.679 120.400 0.079 0.000 2.581 194 D HA 0.397 5.037 4.640 0.000 0.000 0.232 194 D C -1.290 175.031 176.300 0.035 0.000 1.143 194 D CA -0.778 53.251 54.000 0.049 0.000 0.881 194 D CB 1.203 41.967 40.800 -0.061 0.000 1.500 194 D HN 0.104 nan 8.370 nan 0.000 0.458 195 V N 0.670 120.609 119.914 0.041 0.000 2.435 195 V HA 0.357 4.477 4.120 0.000 0.000 0.290 195 V C -0.178 175.915 176.094 -0.001 0.000 1.030 195 V CA -0.684 61.629 62.300 0.022 0.000 0.881 195 V CB 1.347 33.189 31.823 0.032 0.000 0.983 195 V HN 0.554 nan 8.190 nan 0.000 0.445 196 E N 3.004 123.196 120.200 -0.013 0.000 2.109 196 E HA 0.457 4.807 4.350 0.000 0.000 0.278 196 E C -1.169 175.413 176.600 -0.029 0.000 0.954 196 E CA -0.369 56.015 56.400 -0.027 0.000 0.779 196 E CB 1.923 31.606 29.700 -0.028 0.000 1.093 196 E HN 0.470 nan 8.360 nan 0.000 0.401 197 V N 3.297 123.183 119.914 -0.047 0.000 2.347 197 V HA 0.173 4.294 4.120 0.000 0.000 0.280 197 V C -0.196 175.867 176.094 -0.050 0.000 1.021 197 V CA -0.547 61.733 62.300 -0.033 0.000 0.847 197 V CB 1.486 33.292 31.823 -0.029 0.000 0.990 197 V HN 0.585 nan 8.190 nan 0.000 0.444 198 S N 5.891 121.565 115.700 -0.044 0.000 2.410 198 S HA 0.481 4.951 4.470 0.000 0.000 0.304 198 S C -0.404 174.135 174.600 -0.101 0.000 1.095 198 S CA -0.327 57.833 58.200 -0.067 0.000 1.089 198 S CB 0.795 63.967 63.200 -0.047 0.000 0.968 198 S HN 0.569 nan 8.310 nan 0.000 0.480 199 L N 5.166 126.282 121.223 -0.178 0.000 2.259 199 L HA 0.393 4.733 4.340 0.000 0.000 0.288 199 L C -0.037 176.788 176.870 -0.075 0.000 1.051 199 L CA -0.032 54.627 54.840 -0.302 0.000 0.824 199 L CB 0.369 41.999 42.059 -0.716 0.000 1.206 199 L HN 0.599 nan 8.230 nan 0.000 0.429 200 N N 5.515 124.174 118.700 -0.067 0.000 2.439 200 N HA 0.428 5.168 4.740 0.000 0.000 0.249 200 N C -1.355 174.170 175.510 0.026 0.000 1.003 200 N CA -0.408 52.627 53.050 -0.024 0.000 0.942 200 N CB 0.570 39.020 38.487 -0.062 0.000 1.115 200 N HN 0.508 nan 8.380 nan 0.000 0.505 201 F N 1.926 121.765 119.950 -0.186 0.000 2.664 201 F HA 0.662 5.189 4.527 0.000 0.000 0.317 201 F C -1.144 174.626 175.800 -0.049 0.000 1.108 201 F CA -1.206 56.696 58.000 -0.163 0.000 0.957 201 F CB 1.102 39.949 39.000 -0.255 0.000 1.365 201 F HN 0.377 nan 8.300 nan 0.000 0.475 202 R N 0.690 121.184 120.500 -0.010 0.000 2.734 202 R HA 0.521 4.861 4.340 0.000 0.000 0.271 202 R C -1.669 174.777 176.300 0.244 0.000 1.021 202 R CA -1.232 54.845 56.100 -0.039 0.000 0.893 202 R CB 1.756 32.017 30.300 -0.066 0.000 1.244 202 R HN 0.706 nan 8.270 nan 0.000 0.464 203 K N 1.673 122.180 120.400 0.178 0.000 2.258 203 K HA 0.187 4.507 4.320 0.000 0.000 0.264 203 K C -0.245 176.356 176.600 0.002 0.000 1.007 203 K CA -0.354 55.961 56.287 0.046 0.000 0.941 203 K CB 0.658 33.123 32.500 -0.059 0.000 0.966 203 K HN 0.411 nan 8.250 nan 0.000 0.480 204 K N 0.369 120.740 120.400 -0.049 0.000 2.102 204 K HA 0.199 4.519 4.320 0.000 0.000 0.244 204 K C 0.687 177.267 176.600 -0.033 0.000 1.021 204 K CA -0.521 55.754 56.287 -0.020 0.000 0.913 204 K CB 0.720 33.212 32.500 -0.014 0.000 1.062 204 K HN 0.737 nan 8.250 nan 0.000 0.485 205 G N 0.000 108.789 108.800 -0.018 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 45.090 45.100 -0.018 0.000 0.502 205 G HN 0.000 nan 8.290 nan 0.000 0.925