REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1ux2_1_G 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 0.000 176.360 176.600 -0.400 0.000 1.382 0 E CA 0.000 56.236 56.400 -0.274 0.000 0.976 0 E CB 0.000 29.508 29.700 -0.321 0.000 0.812 1 F N 3.531 123.515 119.950 0.057 0.000 2.426 1 F HA 0.303 4.830 4.527 0.000 0.000 0.348 1 F C 0.073 175.861 175.800 -0.020 0.000 1.124 1 F CA -1.046 56.954 58.000 0.001 0.000 1.008 1 F CB 1.154 40.134 39.000 -0.033 0.000 1.139 1 F HN 0.044 nan 8.300 nan 0.000 0.452 2 D N 1.522 121.996 120.400 0.124 0.000 2.433 2 D HA 0.221 4.861 4.640 0.000 0.000 0.255 2 D C 1.094 177.395 176.300 0.002 0.000 1.226 2 D CA -0.551 53.482 54.000 0.054 0.000 1.015 2 D CB 0.658 41.472 40.800 0.024 0.000 1.091 2 D HN 0.450 nan 8.370 nan 0.000 0.527 3 R N -0.456 120.029 120.500 -0.025 0.000 2.127 3 R HA -0.092 4.248 4.340 0.000 0.000 0.238 3 R C 2.076 178.326 176.300 -0.082 0.000 1.134 3 R CA 1.465 57.520 56.100 -0.075 0.000 0.975 3 R CB -0.532 29.742 30.300 -0.044 0.000 0.865 3 R HN 0.598 nan 8.270 nan 0.000 0.447 4 A N 1.395 124.189 122.820 -0.043 0.000 1.902 4 A HA -0.193 4.128 4.320 0.000 0.000 0.217 4 A C 1.496 179.070 177.584 -0.017 0.000 1.181 4 A CA 1.761 53.779 52.037 -0.031 0.000 0.623 4 A CB -0.290 18.691 19.000 -0.032 0.000 0.818 4 A HN 0.167 nan 8.150 nan 0.000 0.443 5 D N -0.087 120.304 120.400 -0.014 0.000 2.144 5 D HA -0.070 4.570 4.640 0.000 0.000 0.200 5 D C 1.861 178.107 176.300 -0.091 0.000 0.978 5 D CA 1.031 55.044 54.000 0.023 0.000 0.833 5 D CB -0.301 40.579 40.800 0.133 0.000 0.961 5 D HN 0.527 nan 8.370 nan 0.000 0.470 6 I N 0.412 120.828 120.570 -0.256 0.000 2.202 6 I HA -0.214 3.956 4.170 0.000 0.000 0.242 6 I C 2.364 178.268 176.117 -0.355 0.000 1.091 6 I CA 0.646 61.625 61.300 -0.536 0.000 1.368 6 I CB -0.089 37.371 38.000 -0.900 0.000 1.058 6 I HN -0.062 nan 8.210 nan 0.000 0.410 7 L N -0.664 120.430 121.223 -0.215 0.000 2.093 7 L HA -0.248 4.092 4.340 0.000 0.000 0.208 7 L C 2.612 179.453 176.870 -0.048 0.000 1.085 7 L CA 1.370 56.137 54.840 -0.122 0.000 0.755 7 L CB -0.635 41.379 42.059 -0.076 0.000 0.904 7 L HN 0.245 nan 8.230 nan 0.000 0.435 8 Y N 1.081 121.305 120.300 -0.127 0.000 2.145 8 Y HA -0.270 4.280 4.550 0.000 0.000 0.286 8 Y C 2.492 178.334 175.900 -0.097 0.000 1.145 8 Y CA 1.758 59.804 58.100 -0.091 0.000 1.148 8 Y CB -0.228 38.190 38.460 -0.071 0.000 0.981 8 Y HN 0.222 nan 8.280 nan 0.000 0.507 9 N N 0.698 119.323 118.700 -0.126 0.000 2.069 9 N HA -0.213 4.527 4.740 0.000 0.000 0.191 9 N C 2.031 177.419 175.510 -0.204 0.000 1.031 9 N CA 2.054 54.975 53.050 -0.215 0.000 0.852 9 N CB -0.632 37.740 38.487 -0.192 0.000 1.018 9 N HN 0.455 nan 8.380 nan 0.000 0.423 10 I N 1.075 121.546 120.570 -0.165 0.000 2.163 10 I HA -0.280 3.890 4.170 0.000 0.000 0.243 10 I C 2.674 178.727 176.117 -0.106 0.000 1.085 10 I CA 1.137 62.374 61.300 -0.105 0.000 1.347 10 I CB -0.209 37.739 38.000 -0.086 0.000 1.044 10 I HN 0.158 nan 8.210 nan 0.000 0.408 11 R N 0.626 121.046 120.500 -0.134 0.000 2.092 11 R HA -0.183 4.158 4.340 0.000 0.000 0.231 11 R C 2.198 178.401 176.300 -0.162 0.000 1.119 11 R CA 1.270 57.297 56.100 -0.121 0.000 0.970 11 R CB -0.066 30.174 30.300 -0.101 0.000 0.864 11 R HN 0.346 nan 8.270 nan 0.000 0.440 12 Q N -0.305 119.328 119.800 -0.278 0.000 2.297 12 Q HA -0.061 4.279 4.340 0.000 0.000 0.204 12 Q C 1.503 177.406 176.000 -0.162 0.000 0.962 12 Q CA 1.937 57.573 55.803 -0.279 0.000 0.879 12 Q CB 0.536 28.980 28.738 -0.489 0.000 0.947 12 Q HN 0.618 nan 8.270 nan 0.000 0.462 13 T N -5.080 109.398 114.554 -0.127 0.000 2.986 13 T HA 0.151 4.502 4.350 0.000 0.000 0.264 13 T C 0.782 175.461 174.700 -0.034 0.000 0.964 13 T CA -0.022 62.034 62.100 -0.074 0.000 0.895 13 T CB 0.254 69.079 68.868 -0.071 0.000 1.163 13 T HN -0.004 nan 8.240 nan 0.000 0.517 14 S N 1.599 117.283 115.700 -0.027 0.000 2.533 14 S HA 0.376 4.847 4.470 0.000 0.000 0.282 14 S C -0.117 174.499 174.600 0.026 0.000 1.304 14 S CA -0.559 57.651 58.200 0.017 0.000 1.063 14 S CB 0.110 63.329 63.200 0.031 0.000 0.881 14 S HN 0.446 nan 8.310 nan 0.000 0.493 15 R N 5.188 125.717 120.500 0.049 0.000 2.346 15 R HA 0.306 4.646 4.340 0.000 0.000 0.309 15 R C -1.971 174.399 176.300 0.116 0.000 1.119 15 R CA -1.839 54.294 56.100 0.055 0.000 1.112 15 R CB 0.985 31.304 30.300 0.031 0.000 1.132 15 R HN 0.484 nan 8.270 nan 0.000 0.538 16 P HA -0.099 nan 4.420 nan 0.000 0.226 16 P C -0.077 177.373 177.300 0.251 0.000 1.153 16 P CA 0.948 64.157 63.100 0.180 0.000 0.777 16 P CB 0.383 32.135 31.700 0.087 0.000 0.794 17 D N -1.069 119.449 120.400 0.196 0.000 2.339 17 D HA 0.055 4.695 4.640 0.000 0.000 0.217 17 D C 0.067 176.511 176.300 0.239 0.000 1.050 17 D CA 0.374 54.507 54.000 0.222 0.000 0.856 17 D CB 0.603 41.478 40.800 0.125 0.000 0.922 17 D HN 0.068 nan 8.370 nan 0.000 0.518 18 V N 2.385 122.401 119.914 0.170 0.000 2.334 18 V HA 0.219 4.339 4.120 0.000 0.000 0.281 18 V C 0.457 176.300 176.094 -0.418 0.000 1.016 18 V CA -0.987 61.293 62.300 -0.035 0.000 0.832 18 V CB 2.043 33.840 31.823 -0.044 0.000 0.999 18 V HN 0.023 nan 8.190 nan 0.000 0.439 19 I N 8.257 128.457 120.570 -0.618 0.000 2.741 19 I HA 0.149 4.319 4.170 0.000 0.000 0.288 19 I C -1.373 174.243 176.117 -0.835 0.000 1.192 19 I CA -1.146 59.373 61.300 -1.301 0.000 1.426 19 I CB 1.306 38.828 38.000 -0.797 0.000 1.367 19 I HN 0.488 nan 8.210 nan 0.000 0.563 20 P HA 0.063 nan 4.420 nan 0.000 0.225 20 P C -0.331 176.782 177.300 -0.312 0.000 1.768 20 P CA -0.344 62.503 63.100 -0.422 0.000 0.943 20 P CB -1.036 30.503 31.700 -0.269 0.000 1.936 21 T N -1.523 112.855 114.554 -0.295 0.000 2.930 21 T HA 0.210 4.560 4.350 0.000 0.000 0.306 21 T C -0.120 174.509 174.700 -0.118 0.000 1.045 21 T CA -0.360 61.628 62.100 -0.186 0.000 1.134 21 T CB 1.199 69.971 68.868 -0.159 0.000 0.961 21 T HN 0.227 nan 8.240 nan 0.000 0.545 22 Q N 1.315 121.066 119.800 -0.082 0.000 2.321 22 Q HA 0.471 4.811 4.340 0.000 0.000 0.270 22 Q C -0.213 175.764 176.000 -0.039 0.000 1.032 22 Q CA -0.879 54.892 55.803 -0.053 0.000 0.784 22 Q CB 0.947 29.660 28.738 -0.042 0.000 1.264 22 Q HN 0.795 nan 8.270 nan 0.000 0.448 23 R N 2.389 122.870 120.500 -0.031 0.000 3.863 23 R HA -0.247 4.093 4.340 0.000 0.000 0.313 23 R C -0.645 175.643 176.300 -0.020 0.000 1.202 23 R CA 1.106 57.193 56.100 -0.022 0.000 0.852 23 R CB -1.520 28.770 30.300 -0.016 0.000 1.292 23 R HN 1.026 nan 8.270 nan 0.000 0.519 24 D N -1.600 118.784 120.400 -0.027 0.000 3.041 24 D HA -0.189 4.452 4.640 0.000 0.000 0.220 24 D C -0.572 175.718 176.300 -0.017 0.000 1.157 24 D CA 1.571 55.558 54.000 -0.021 0.000 0.876 24 D CB -0.188 40.606 40.800 -0.010 0.000 1.107 24 D HN 0.484 nan 8.370 nan 0.000 0.422 25 R N 0.411 120.897 120.500 -0.023 0.000 2.500 25 R HA 0.535 4.875 4.340 0.000 0.000 0.277 25 R C -2.126 174.157 176.300 -0.029 0.000 1.026 25 R CA -1.543 54.547 56.100 -0.016 0.000 1.058 25 R CB 0.496 30.789 30.300 -0.012 0.000 1.078 25 R HN 0.064 nan 8.270 nan 0.000 0.509 26 P HA -0.000 nan 4.420 nan 0.000 0.269 26 P C -0.293 176.987 177.300 -0.032 0.000 1.215 26 P CA -0.204 62.878 63.100 -0.030 0.000 0.780 26 P CB 0.501 32.201 31.700 -0.000 0.000 0.898 27 V N 1.824 121.701 119.914 -0.062 0.000 2.521 27 V HA 0.219 4.339 4.120 0.000 0.000 0.286 27 V C 1.032 177.159 176.094 0.055 0.000 1.034 27 V CA -0.126 62.161 62.300 -0.022 0.000 1.045 27 V CB 0.083 31.848 31.823 -0.096 0.000 0.974 27 V HN 0.687 nan 8.190 nan 0.000 0.480 28 A N 5.967 128.843 122.820 0.094 0.000 2.343 28 A HA 0.588 4.908 4.320 0.000 0.000 0.305 28 A C -0.311 177.383 177.584 0.184 0.000 1.308 28 A CA -0.327 51.777 52.037 0.112 0.000 0.949 28 A CB 0.128 19.182 19.000 0.089 0.000 1.148 28 A HN 0.662 nan 8.150 nan 0.000 0.545 29 V N 3.201 123.222 119.914 0.178 0.000 2.370 29 V HA 0.272 4.392 4.120 0.000 0.000 0.279 29 V C 0.537 176.738 176.094 0.178 0.000 1.029 29 V CA -0.255 62.182 62.300 0.229 0.000 0.870 29 V CB 1.326 33.249 31.823 0.166 0.000 0.984 29 V HN 0.832 nan 8.190 nan 0.000 0.451 30 S N 4.011 119.829 115.700 0.196 0.000 2.499 30 S HA 0.631 5.101 4.470 0.000 0.000 0.279 30 S C -0.261 174.426 174.600 0.145 0.000 1.219 30 S CA -0.448 57.838 58.200 0.143 0.000 1.062 30 S CB 1.404 64.679 63.200 0.125 0.000 0.978 30 S HN 0.498 nan 8.310 nan 0.000 0.489 31 V N 2.649 122.624 119.914 0.102 0.000 2.588 31 V HA 0.713 4.833 4.120 0.000 0.000 0.304 31 V C -0.271 175.857 176.094 0.057 0.000 1.042 31 V CA -0.562 61.789 62.300 0.085 0.000 0.877 31 V CB 1.936 33.796 31.823 0.062 0.000 0.996 31 V HN 0.770 nan 8.190 nan 0.000 0.425 32 S N 4.716 120.449 115.700 0.056 0.000 2.614 32 S HA 0.684 5.154 4.470 0.000 0.000 0.275 32 S C -1.166 173.441 174.600 0.012 0.000 1.161 32 S CA -0.536 57.685 58.200 0.035 0.000 0.969 32 S CB 0.944 64.183 63.200 0.065 0.000 1.059 32 S HN 0.600 nan 8.310 nan 0.000 0.482 33 L N 4.707 125.876 121.223 -0.089 0.000 2.275 33 L HA 0.571 4.911 4.340 0.000 0.000 0.288 33 L C -0.211 176.499 176.870 -0.266 0.000 1.046 33 L CA -0.795 53.892 54.840 -0.255 0.000 0.805 33 L CB 1.000 42.661 42.059 -0.663 0.000 1.193 33 L HN 0.420 nan 8.230 nan 0.000 0.426 34 K N 4.433 124.738 120.400 -0.159 0.000 2.389 34 K HA 0.405 4.725 4.320 0.000 0.000 0.261 34 K C -0.719 175.753 176.600 -0.215 0.000 1.014 34 K CA -0.432 55.802 56.287 -0.088 0.000 0.920 34 K CB 1.060 33.603 32.500 0.071 0.000 1.149 34 K HN 0.201 nan 8.250 nan 0.000 0.444 35 F N 3.084 123.065 119.950 0.051 0.000 2.495 35 F HA 0.079 4.606 4.527 0.000 0.000 0.365 35 F C 1.706 177.616 175.800 0.183 0.000 1.090 35 F CA -0.260 57.817 58.000 0.127 0.000 1.235 35 F CB 0.478 39.524 39.000 0.076 0.000 1.119 35 F HN 0.340 nan 8.300 nan 0.000 0.562 36 I N 1.089 121.803 120.570 0.240 0.000 3.445 36 I HA 0.118 4.288 4.170 0.000 0.000 0.288 36 I C 0.380 176.386 176.117 -0.186 0.000 1.198 36 I CA 0.682 61.966 61.300 -0.027 0.000 1.417 36 I CB -0.457 37.444 38.000 -0.166 0.000 1.205 36 I HN 0.489 nan 8.210 nan 0.000 0.448 37 N N 0.184 118.896 118.700 0.021 0.000 2.504 37 N HA 0.438 5.178 4.740 0.000 0.000 0.268 37 N C -1.522 174.105 175.510 0.194 0.000 1.184 37 N CA -0.326 52.653 53.050 -0.118 0.000 0.875 37 N CB 2.849 41.272 38.487 -0.108 0.000 1.630 37 N HN -0.154 nan 8.380 nan 0.000 0.486 38 I N 3.268 123.965 120.570 0.212 0.000 2.382 38 I HA 0.297 4.467 4.170 0.000 0.000 0.285 38 I C 1.136 177.332 176.117 0.130 0.000 1.007 38 I CA -0.314 61.024 61.300 0.063 0.000 1.142 38 I CB 1.663 39.543 38.000 -0.200 0.000 1.289 38 I HN 0.443 nan 8.210 nan 0.000 0.453 39 L N 4.327 125.602 121.223 0.086 0.000 2.316 39 L HA 0.346 4.687 4.340 0.000 0.000 0.207 39 L C 0.613 177.594 176.870 0.186 0.000 1.070 39 L CA 0.594 55.520 54.840 0.145 0.000 0.820 39 L CB 0.313 42.429 42.059 0.095 0.000 0.992 39 L HN 0.565 nan 8.230 nan 0.000 0.466 40 E N -0.347 119.919 120.200 0.110 0.000 2.335 40 E HA 0.486 4.836 4.350 0.000 0.000 0.280 40 E C -1.767 174.867 176.600 0.057 0.000 0.918 40 E CA -0.296 56.185 56.400 0.134 0.000 0.765 40 E CB 3.024 32.785 29.700 0.101 0.000 1.218 40 E HN -0.274 nan 8.360 nan 0.000 0.425 41 V N 3.678 123.666 119.914 0.124 0.000 2.760 41 V HA 0.494 4.614 4.120 0.000 0.000 0.309 41 V C -0.926 175.253 176.094 0.142 0.000 1.077 41 V CA -0.859 61.497 62.300 0.093 0.000 0.910 41 V CB 2.192 34.046 31.823 0.053 0.000 1.008 41 V HN 0.623 nan 8.190 nan 0.000 0.424 42 N N 2.705 121.470 118.700 0.109 0.000 2.549 42 N HA 0.263 5.003 4.740 0.000 0.000 0.281 42 N C 0.436 175.995 175.510 0.081 0.000 1.084 42 N CA -0.304 52.802 53.050 0.094 0.000 0.862 42 N CB 2.231 40.762 38.487 0.074 0.000 1.333 42 N HN 0.819 nan 8.380 nan 0.000 0.523 43 E N 3.251 123.497 120.200 0.076 0.000 2.208 43 E HA -0.041 4.309 4.350 0.000 0.000 0.193 43 E C 1.358 177.984 176.600 0.042 0.000 0.988 43 E CA 0.615 57.048 56.400 0.055 0.000 0.828 43 E CB 0.361 30.088 29.700 0.045 0.000 0.763 43 E HN 0.576 nan 8.360 nan 0.000 0.478 44 I N 0.838 121.434 120.570 0.043 0.000 2.233 44 I HA -0.188 3.982 4.170 0.000 0.000 0.243 44 I C 2.646 178.784 176.117 0.036 0.000 1.093 44 I CA 1.680 63.002 61.300 0.035 0.000 1.380 44 I CB -1.648 36.371 38.000 0.033 0.000 1.067 44 I HN 0.199 nan 8.210 nan 0.000 0.413 45 T N -2.462 112.117 114.554 0.042 0.000 3.100 45 T HA 0.057 4.407 4.350 0.000 0.000 0.253 45 T C 0.790 175.518 174.700 0.048 0.000 1.118 45 T CA -0.057 62.067 62.100 0.041 0.000 1.058 45 T CB -0.296 68.596 68.868 0.040 0.000 0.953 45 T HN 0.241 nan 8.240 nan 0.000 0.515 46 N N 2.151 120.883 118.700 0.053 0.000 2.727 46 N HA -0.123 4.617 4.740 0.000 0.000 0.251 46 N C -1.079 174.477 175.510 0.077 0.000 1.040 46 N CA 0.810 53.897 53.050 0.062 0.000 0.712 46 N CB -1.179 37.340 38.487 0.054 0.000 0.912 46 N HN 0.771 nan 8.380 nan 0.000 0.545 47 E N -0.670 119.578 120.200 0.079 0.000 2.293 47 E HA 0.633 4.983 4.350 0.000 0.000 0.270 47 E C -0.186 176.466 176.600 0.088 0.000 0.879 47 E CA -1.024 55.428 56.400 0.086 0.000 0.756 47 E CB 2.386 32.124 29.700 0.063 0.000 1.208 47 E HN 0.130 nan 8.360 nan 0.000 0.428 48 V N -0.958 119.020 119.914 0.106 0.000 2.823 48 V HA 0.615 4.735 4.120 0.000 0.000 0.312 48 V C -0.958 175.199 176.094 0.106 0.000 1.072 48 V CA -0.853 61.487 62.300 0.068 0.000 0.937 48 V CB 2.100 33.920 31.823 -0.005 0.000 1.013 48 V HN 0.612 nan 8.190 nan 0.000 0.430 49 D N 2.145 122.582 120.400 0.061 0.000 2.425 49 D HA 0.671 5.311 4.640 0.000 0.000 0.240 49 D C -1.094 175.272 176.300 0.110 0.000 1.080 49 D CA -0.055 53.997 54.000 0.088 0.000 0.836 49 D CB 1.864 42.699 40.800 0.058 0.000 1.125 49 D HN 0.669 nan 8.370 nan 0.000 0.525 50 V N 3.649 123.700 119.914 0.227 0.000 3.040 50 V HA 0.617 4.737 4.120 0.000 0.000 0.312 50 V C -1.100 175.204 176.094 0.351 0.000 1.115 50 V CA -0.559 61.923 62.300 0.303 0.000 0.998 50 V CB 2.426 34.482 31.823 0.389 0.000 1.042 50 V HN 0.350 nan 8.190 nan 0.000 0.433 51 V N 5.817 125.925 119.914 0.323 0.000 2.531 51 V HA 0.673 4.793 4.120 0.000 0.000 0.301 51 V C -0.812 175.448 176.094 0.276 0.000 1.034 51 V CA -0.486 61.928 62.300 0.189 0.000 0.865 51 V CB 1.226 33.100 31.823 0.085 0.000 0.995 51 V HN 0.805 nan 8.190 nan 0.000 0.424 52 F N 1.638 121.629 119.950 0.069 0.000 2.619 52 F HA 0.792 5.319 4.527 0.000 0.000 0.308 52 F C -1.491 174.358 175.800 0.081 0.000 1.097 52 F CA -1.364 56.589 58.000 -0.080 0.000 0.953 52 F CB 1.215 40.007 39.000 -0.346 0.000 1.287 52 F HN 0.336 nan 8.300 nan 0.000 0.446 53 W N 2.697 123.975 121.300 -0.038 0.000 2.345 53 W HA 0.372 5.032 4.660 0.000 0.000 0.308 53 W C -0.016 176.504 176.519 0.002 0.000 1.273 53 W CA -0.784 56.495 57.345 -0.110 0.000 1.243 53 W CB 0.809 30.192 29.460 -0.128 0.000 1.260 53 W HN 0.707 nan 8.180 nan 0.000 0.509 54 Q N 2.889 122.789 119.800 0.165 0.000 2.566 54 Q HA 0.055 4.395 4.340 0.000 0.000 0.221 54 Q C 0.157 176.184 176.000 0.044 0.000 1.195 54 Q CA -0.160 55.745 55.803 0.170 0.000 0.967 54 Q CB 0.373 29.212 28.738 0.168 0.000 1.337 54 Q HN 0.417 nan 8.270 nan 0.000 0.553 55 Q N 2.459 122.311 119.800 0.086 0.000 2.307 55 Q HA 0.122 4.462 4.340 0.000 0.000 0.261 55 Q C -1.131 174.929 176.000 0.099 0.000 1.051 55 Q CA 0.393 56.234 55.803 0.064 0.000 0.911 55 Q CB 0.619 29.417 28.738 0.099 0.000 1.227 55 Q HN 0.416 nan 8.270 nan 0.000 0.418 56 T N 3.462 118.097 114.554 0.136 0.000 2.840 56 T HA 0.445 4.795 4.350 0.000 0.000 0.287 56 T C -0.514 174.384 174.700 0.331 0.000 0.991 56 T CA -0.707 61.558 62.100 0.276 0.000 0.964 56 T CB 1.480 70.580 68.868 0.388 0.000 0.954 56 T HN 0.655 nan 8.240 nan 0.000 0.438 57 T N 0.477 115.224 114.554 0.322 0.000 2.893 57 T HA 0.866 5.216 4.350 0.000 0.000 0.291 57 T C -1.197 173.760 174.700 0.427 0.000 1.028 57 T CA -0.991 61.233 62.100 0.207 0.000 0.995 57 T CB 1.701 70.606 68.868 0.061 0.000 1.051 57 T HN 0.907 nan 8.240 nan 0.000 0.470 58 W N 0.161 121.525 121.300 0.106 0.000 2.937 58 W HA 0.747 5.407 4.660 0.000 0.000 0.360 58 W C -1.441 175.134 176.519 0.094 0.000 1.215 58 W CA -0.977 56.438 57.345 0.117 0.000 1.183 58 W CB 0.832 30.412 29.460 0.200 0.000 1.458 58 W HN 0.766 nan 8.180 nan 0.000 0.574 59 S N 1.167 117.009 115.700 0.236 0.000 2.472 59 S HA 0.468 4.938 4.470 0.000 0.000 0.303 59 S C -1.593 173.130 174.600 0.205 0.000 1.099 59 S CA -0.366 57.885 58.200 0.084 0.000 1.077 59 S CB 1.074 64.306 63.200 0.054 0.000 1.031 59 S HN 0.517 nan 8.310 nan 0.000 0.487 60 D N 2.811 123.275 120.400 0.107 0.000 2.358 60 D HA 0.335 4.975 4.640 0.000 0.000 0.253 60 D C 0.749 177.079 176.300 0.050 0.000 1.288 60 D CA -0.508 53.572 54.000 0.134 0.000 0.950 60 D CB 0.764 41.723 40.800 0.265 0.000 1.197 60 D HN 0.449 nan 8.370 nan 0.000 0.550 61 R N 0.968 121.479 120.500 0.018 0.000 2.237 61 R HA -0.029 4.311 4.340 0.000 0.000 0.219 61 R C 1.712 178.017 176.300 0.009 0.000 1.080 61 R CA 0.934 57.033 56.100 -0.002 0.000 0.995 61 R CB -0.991 29.300 30.300 -0.015 0.000 0.875 61 R HN 0.512 nan 8.270 nan 0.000 0.462 62 T N -1.792 112.773 114.554 0.018 0.000 3.072 62 T HA 0.052 4.402 4.350 0.000 0.000 0.266 62 T C 1.848 176.576 174.700 0.048 0.000 1.127 62 T CA 0.533 62.647 62.100 0.022 0.000 1.107 62 T CB -0.144 68.731 68.868 0.012 0.000 0.910 62 T HN 0.135 nan 8.240 nan 0.000 0.513 63 L N 0.477 121.743 121.223 0.071 0.000 2.446 63 L HA 0.394 4.734 4.340 0.000 0.000 0.219 63 L C 1.866 178.853 176.870 0.194 0.000 1.116 63 L CA -0.166 54.749 54.840 0.124 0.000 0.844 63 L CB -0.665 41.472 42.059 0.131 0.000 0.970 63 L HN 0.303 nan 8.230 nan 0.000 0.457 64 A N 0.696 123.566 122.820 0.084 0.000 2.520 64 A HA 0.180 4.500 4.320 0.000 0.000 0.235 64 A C -0.730 176.940 177.584 0.143 0.000 1.065 64 A CA 0.072 52.110 52.037 0.001 0.000 0.764 64 A CB -0.214 18.739 19.000 -0.078 0.000 1.002 64 A HN 0.416 nan 8.150 nan 0.000 0.502 65 W N 1.334 122.602 121.300 -0.054 0.000 3.031 65 W HA 0.552 5.212 4.660 0.000 0.000 0.337 65 W C -0.588 175.943 176.519 0.021 0.000 1.187 65 W CA -1.190 56.113 57.345 -0.070 0.000 1.166 65 W CB 0.961 30.313 29.460 -0.180 0.000 1.437 65 W HN 0.529 nan 8.180 nan 0.000 0.551 66 N N 1.708 120.573 118.700 0.275 0.000 2.416 66 N HA 0.029 4.770 4.740 0.000 0.000 0.271 66 N C 0.356 176.082 175.510 0.359 0.000 1.245 66 N CA 0.733 53.933 53.050 0.249 0.000 0.940 66 N CB 0.880 39.573 38.487 0.343 0.000 1.175 66 N HN 0.579 nan 8.380 nan 0.000 0.483 67 S N 0.771 116.519 115.700 0.081 0.000 2.561 67 S HA 0.020 4.490 4.470 0.000 0.000 0.245 67 S C 1.501 176.131 174.600 0.051 0.000 1.001 67 S CA -0.150 58.142 58.200 0.155 0.000 1.002 67 S CB -0.259 62.937 63.200 -0.006 0.000 0.805 67 S HN 0.453 nan 8.310 nan 0.000 0.458 68 S N 1.519 117.215 115.700 -0.007 0.000 2.382 68 S HA -0.128 4.342 4.470 0.000 0.000 0.228 68 S C 0.966 175.277 174.600 -0.482 0.000 1.027 68 S CA 0.715 58.778 58.200 -0.229 0.000 0.991 68 S CB -0.735 62.324 63.200 -0.235 0.000 0.823 68 S HN 0.794 nan 8.310 nan 0.000 0.469 69 H N 0.424 119.534 119.070 0.068 0.000 2.549 69 H HA 0.562 5.118 4.556 0.000 0.000 0.253 69 H C -0.574 174.801 175.328 0.078 0.000 1.170 69 H CA -0.230 55.845 56.048 0.046 0.000 0.943 69 H CB 0.409 30.170 29.762 -0.003 0.000 1.849 69 H HN 0.290 nan 8.280 nan 0.000 0.603 70 S N 1.056 116.887 115.700 0.218 0.000 2.588 70 S HA 0.398 4.868 4.470 0.000 0.000 0.275 70 S C -2.683 172.085 174.600 0.280 0.000 1.130 70 S CA -1.257 57.108 58.200 0.275 0.000 0.855 70 S CB 2.640 66.114 63.200 0.456 0.000 1.116 70 S HN -0.009 nan 8.310 nan 0.000 0.472 71 P HA 0.064 nan 4.420 nan 0.000 0.265 71 P C -0.018 177.539 177.300 0.427 0.000 1.187 71 P CA 0.227 63.474 63.100 0.245 0.000 0.766 71 P CB 0.315 32.117 31.700 0.170 0.000 0.820 72 D N 1.453 122.027 120.400 0.289 0.000 2.369 72 D HA -0.005 4.635 4.640 0.000 0.000 0.211 72 D C -0.071 176.391 176.300 0.269 0.000 1.077 72 D CA 0.483 54.616 54.000 0.221 0.000 0.842 72 D CB 0.390 41.196 40.800 0.010 0.000 0.947 72 D HN 0.411 nan 8.370 nan 0.000 0.509 73 Q N -0.033 119.981 119.800 0.356 0.000 2.340 73 Q HA 0.541 4.881 4.340 0.000 0.000 0.276 73 Q C -1.170 174.966 176.000 0.227 0.000 1.048 73 Q CA -1.043 54.934 55.803 0.290 0.000 0.832 73 Q CB 3.352 32.164 28.738 0.123 0.000 1.373 73 Q HN 0.091 nan 8.270 nan 0.000 0.409 74 V N -1.952 118.070 119.914 0.180 0.000 3.114 74 V HA 0.727 4.847 4.120 0.000 0.000 0.308 74 V C -0.672 175.439 176.094 0.029 0.000 1.168 74 V CA -0.816 61.511 62.300 0.046 0.000 1.015 74 V CB 2.187 33.969 31.823 -0.068 0.000 1.050 74 V HN 0.670 nan 8.190 nan 0.000 0.433 75 S N 1.319 117.020 115.700 0.000 0.000 2.480 75 S HA 0.794 5.264 4.470 0.000 0.000 0.286 75 S C -0.408 174.180 174.600 -0.019 0.000 1.180 75 S CA -0.489 57.707 58.200 -0.007 0.000 1.075 75 S CB 1.305 64.498 63.200 -0.011 0.000 0.996 75 S HN 0.821 nan 8.310 nan 0.000 0.487 76 V N 5.225 125.127 119.914 -0.020 0.000 2.588 76 V HA 0.411 4.531 4.120 0.000 0.000 0.304 76 V C -2.496 173.576 176.094 -0.038 0.000 1.042 76 V CA -2.405 59.878 62.300 -0.029 0.000 0.877 76 V CB 1.765 33.575 31.823 -0.022 0.000 0.996 76 V HN 0.595 nan 8.190 nan 0.000 0.425 77 P HA 0.136 nan 4.420 nan 0.000 0.264 77 P C 1.176 178.430 177.300 -0.076 0.000 1.193 77 P CA 0.056 63.125 63.100 -0.050 0.000 0.763 77 P CB 0.400 32.078 31.700 -0.038 0.000 0.810 78 I N 1.152 121.639 120.570 -0.138 0.000 2.567 78 I HA -0.220 3.950 4.170 0.000 0.000 0.257 78 I C 1.695 177.743 176.117 -0.115 0.000 1.184 78 I CA 1.803 62.986 61.300 -0.195 0.000 1.451 78 I CB -0.849 36.888 38.000 -0.438 0.000 1.089 78 I HN 0.252 nan 8.210 nan 0.000 0.441 79 S N 0.502 116.153 115.700 -0.082 0.000 2.469 79 S HA -0.085 4.385 4.470 0.000 0.000 0.238 79 S C 1.771 176.355 174.600 -0.027 0.000 0.998 79 S CA 1.295 59.465 58.200 -0.050 0.000 0.957 79 S CB -0.627 62.550 63.200 -0.039 0.000 0.764 79 S HN 0.551 nan 8.310 nan 0.000 0.514 80 S N 0.717 116.403 115.700 -0.024 0.000 2.575 80 S HA 0.461 4.931 4.470 0.000 0.000 0.215 80 S C 0.157 174.775 174.600 0.030 0.000 0.966 80 S CA -0.296 57.901 58.200 -0.005 0.000 0.911 80 S CB -0.169 63.020 63.200 -0.018 0.000 0.780 80 S HN 0.440 nan 8.310 nan 0.000 0.514 81 L N -0.154 121.096 121.223 0.044 0.000 2.354 81 L HA 0.540 4.880 4.340 0.000 0.000 0.264 81 L C -0.677 176.297 176.870 0.172 0.000 1.008 81 L CA -1.034 53.888 54.840 0.135 0.000 0.819 81 L CB 1.306 43.464 42.059 0.165 0.000 1.339 81 L HN 0.304 nan 8.230 nan 0.000 0.420 82 W N 2.664 124.013 121.300 0.082 0.000 2.216 82 W HA 0.489 5.149 4.660 0.000 0.000 0.326 82 W C -1.094 175.440 176.519 0.024 0.000 1.319 82 W CA 0.044 57.408 57.345 0.033 0.000 1.213 82 W CB 0.739 30.207 29.460 0.014 0.000 1.171 82 W HN 0.089 nan 8.180 nan 0.000 0.557 83 V N 8.509 127.805 119.914 -1.030 0.000 2.709 83 V HA 0.365 4.485 4.120 0.000 0.000 0.308 83 V C -1.787 173.136 176.094 -1.952 0.000 1.062 83 V CA -2.135 59.435 62.300 -1.218 0.000 0.901 83 V CB 1.970 33.459 31.823 -0.558 0.000 1.003 83 V HN 0.488 nan 8.190 nan 0.000 0.425 84 P HA 0.095 nan 4.420 nan 0.000 0.268 84 P C -0.399 176.577 177.300 -0.540 0.000 1.204 84 P CA -0.013 62.364 63.100 -1.205 0.000 0.768 84 P CB 0.513 31.769 31.700 -0.740 0.000 0.842 85 D N 3.766 124.030 120.400 -0.227 0.000 2.982 85 D HA 0.021 4.661 4.640 0.000 0.000 0.238 85 D C 0.148 176.510 176.300 0.104 0.000 1.168 85 D CA -0.025 53.968 54.000 -0.011 0.000 0.947 85 D CB -0.767 40.120 40.800 0.145 0.000 1.147 85 D HN 0.291 nan 8.370 nan 0.000 0.450 86 L N 0.386 121.631 121.223 0.037 0.000 2.416 86 L HA 0.438 4.778 4.340 0.000 0.000 0.272 86 L C 0.609 177.556 176.870 0.128 0.000 1.161 86 L CA -0.359 54.545 54.840 0.106 0.000 0.845 86 L CB 0.821 42.917 42.059 0.062 0.000 1.119 86 L HN 0.260 nan 8.230 nan 0.000 0.464 87 A N 2.597 125.539 122.820 0.204 0.000 2.486 87 A HA 0.785 5.105 4.320 0.000 0.000 0.300 87 A C -0.525 177.176 177.584 0.196 0.000 1.048 87 A CA -0.579 51.561 52.037 0.171 0.000 0.696 87 A CB 1.578 20.651 19.000 0.122 0.000 1.278 87 A HN 0.741 nan 8.150 nan 0.000 0.405 88 A N 1.216 124.147 122.820 0.184 0.000 2.404 88 A HA 0.508 4.828 4.320 0.000 0.000 0.273 88 A C 0.250 178.041 177.584 0.344 0.000 1.144 88 A CA -0.272 51.891 52.037 0.211 0.000 0.806 88 A CB -0.310 18.952 19.000 0.437 0.000 1.080 88 A HN 0.807 nan 8.150 nan 0.000 0.509 89 Y N 2.013 122.461 120.300 0.248 0.000 2.274 89 Y HA -0.145 4.405 4.550 0.000 0.000 0.290 89 Y C 1.815 177.846 175.900 0.217 0.000 1.145 89 Y CA 1.687 59.948 58.100 0.269 0.000 1.203 89 Y CB -0.327 38.283 38.460 0.249 0.000 0.984 89 Y HN 0.838 nan 8.280 nan 0.000 0.533 90 N N 0.010 118.941 118.700 0.384 0.000 2.238 90 N HA 0.240 4.981 4.740 0.000 0.000 0.222 90 N C 0.119 175.815 175.510 0.310 0.000 1.133 90 N CA 0.248 53.483 53.050 0.308 0.000 0.854 90 N CB -0.243 38.405 38.487 0.268 0.000 1.041 90 N HN 0.022 nan 8.380 nan 0.000 0.510 91 A N 1.247 124.209 122.820 0.237 0.000 2.477 91 A HA 0.380 4.700 4.320 0.000 0.000 0.246 91 A C 1.148 178.684 177.584 -0.079 0.000 1.078 91 A CA -0.515 51.471 52.037 -0.084 0.000 0.770 91 A CB -0.120 18.789 19.000 -0.150 0.000 1.011 91 A HN 0.516 nan 8.150 nan 0.000 0.494 92 I N 0.135 120.611 120.570 -0.156 0.000 4.081 92 I HA 0.302 4.472 4.170 0.000 0.000 0.333 92 I C 0.341 176.389 176.117 -0.115 0.000 1.413 92 I CA 0.236 61.483 61.300 -0.089 0.000 1.110 92 I CB -0.112 37.865 38.000 -0.039 0.000 1.082 92 I HN 0.460 nan 8.210 nan 0.000 0.402 93 S N -0.056 115.539 115.700 -0.174 0.000 2.588 93 S HA 0.485 4.955 4.470 0.000 0.000 0.275 93 S C -0.666 173.843 174.600 -0.151 0.000 1.130 93 S CA -0.881 57.233 58.200 -0.143 0.000 0.855 93 S CB 2.099 65.216 63.200 -0.138 0.000 1.116 93 S HN 0.195 nan 8.310 nan 0.000 0.472 94 K N 1.727 122.058 120.400 -0.114 0.000 2.382 94 K HA 0.275 4.595 4.320 0.000 0.000 0.275 94 K C -2.333 174.210 176.600 -0.095 0.000 1.009 94 K CA -1.636 54.590 56.287 -0.102 0.000 0.970 94 K CB 0.175 32.626 32.500 -0.083 0.000 0.934 94 K HN 0.473 nan 8.250 nan 0.000 0.479 95 P HA -0.015 nan 4.420 nan 0.000 0.267 95 P C -1.100 176.159 177.300 -0.068 0.000 1.209 95 P CA 0.254 63.318 63.100 -0.061 0.000 0.763 95 P CB 0.516 32.203 31.700 -0.023 0.000 0.816 96 E N 3.252 123.405 120.200 -0.079 0.000 2.046 96 E HA 0.240 4.590 4.350 0.000 0.000 0.279 96 E C -0.786 175.763 176.600 -0.085 0.000 0.989 96 E CA -0.751 55.608 56.400 -0.068 0.000 0.798 96 E CB 0.603 30.269 29.700 -0.057 0.000 1.086 96 E HN 0.142 nan 8.360 nan 0.000 0.399 97 V N 7.085 126.959 119.914 -0.068 0.000 2.455 97 V HA 0.021 4.142 4.120 0.000 0.000 0.273 97 V C 1.208 177.266 176.094 -0.060 0.000 1.045 97 V CA 0.122 62.379 62.300 -0.073 0.000 0.976 97 V CB 0.937 32.740 31.823 -0.032 0.000 0.993 97 V HN 0.805 nan 8.190 nan 0.000 0.475 98 L N 3.975 125.153 121.223 -0.074 0.000 2.529 98 L HA 0.126 4.466 4.340 0.000 0.000 0.223 98 L C 1.108 177.949 176.870 -0.049 0.000 1.113 98 L CA 0.388 55.198 54.840 -0.051 0.000 0.861 98 L CB -0.176 41.859 42.059 -0.040 0.000 1.012 98 L HN 0.815 nan 8.230 nan 0.000 0.461 99 T N -3.365 111.150 114.554 -0.065 0.000 2.942 99 T HA 0.543 4.893 4.350 0.000 0.000 0.289 99 T C -2.597 172.081 174.700 -0.035 0.000 1.044 99 T CA -2.135 59.923 62.100 -0.069 0.000 1.023 99 T CB 1.246 70.035 68.868 -0.132 0.000 1.123 99 T HN -0.276 nan 8.240 nan 0.000 0.512 100 P HA 0.115 nan 4.420 nan 0.000 0.262 100 P C -0.431 176.892 177.300 0.038 0.000 1.182 100 P CA -0.003 63.094 63.100 -0.005 0.000 0.761 100 P CB 0.164 31.853 31.700 -0.018 0.000 0.795 101 Q N 2.362 122.194 119.800 0.053 0.000 3.027 101 Q HA 0.259 4.599 4.340 0.000 0.000 0.260 101 Q C -0.508 175.518 176.000 0.044 0.000 1.379 101 Q CA 0.006 55.872 55.803 0.104 0.000 1.038 101 Q CB -0.256 28.507 28.738 0.042 0.000 1.578 101 Q HN 0.419 nan 8.270 nan 0.000 0.571 102 L N 0.349 121.629 121.223 0.094 0.000 2.381 102 L HA 0.810 5.150 4.340 0.000 0.000 0.268 102 L C -0.455 176.466 176.870 0.086 0.000 0.997 102 L CA -0.964 53.893 54.840 0.029 0.000 0.818 102 L CB 1.851 43.917 42.059 0.012 0.000 1.310 102 L HN 0.277 nan 8.230 nan 0.000 0.416 103 A N 2.088 124.911 122.820 0.005 0.000 2.322 103 A HA 0.857 5.177 4.320 0.000 0.000 0.327 103 A C -0.878 176.706 177.584 0.001 0.000 1.134 103 A CA -0.618 51.447 52.037 0.046 0.000 0.831 103 A CB 1.628 20.601 19.000 -0.045 0.000 1.288 103 A HN 0.665 nan 8.150 nan 0.000 0.472 104 R N 0.104 120.595 120.500 -0.015 0.000 2.294 104 R HA 0.581 4.921 4.340 0.000 0.000 0.319 104 R C -1.576 174.697 176.300 -0.045 0.000 0.984 104 R CA -0.100 55.987 56.100 -0.022 0.000 0.861 104 R CB 1.067 31.351 30.300 -0.027 0.000 1.104 104 R HN 0.441 nan 8.270 nan 0.000 0.451 105 V N 5.436 125.361 119.914 0.018 0.000 2.448 105 V HA 0.439 4.559 4.120 0.000 0.000 0.295 105 V C -0.339 175.839 176.094 0.140 0.000 1.025 105 V CA -0.883 61.448 62.300 0.051 0.000 0.859 105 V CB 1.843 33.741 31.823 0.125 0.000 0.988 105 V HN 0.510 nan 8.190 nan 0.000 0.431 106 V N 3.669 123.579 119.914 -0.007 0.000 2.617 106 V HA 0.233 4.353 4.120 0.000 0.000 0.298 106 V C 1.532 177.365 176.094 -0.435 0.000 1.048 106 V CA 0.351 62.583 62.300 -0.114 0.000 0.964 106 V CB 1.778 33.520 31.823 -0.136 0.000 1.004 106 V HN 1.065 nan 8.190 nan 0.000 0.466 107 S N 1.440 116.588 115.700 -0.921 0.000 2.465 107 S HA -0.192 4.278 4.470 0.000 0.000 0.241 107 S C 1.114 175.181 174.600 -0.888 0.000 1.000 107 S CA 1.414 58.510 58.200 -1.840 0.000 0.964 107 S CB -0.504 61.638 63.200 -1.763 0.000 0.763 107 S HN 0.970 nan 8.310 nan 0.000 0.512 108 D N -0.023 120.088 120.400 -0.482 0.000 2.340 108 D HA 0.265 4.905 4.640 0.000 0.000 0.220 108 D C 1.409 177.593 176.300 -0.193 0.000 1.039 108 D CA 0.585 54.417 54.000 -0.280 0.000 0.866 108 D CB -0.582 40.102 40.800 -0.193 0.000 0.913 108 D HN 0.605 nan 8.370 nan 0.000 0.523 109 G N -0.109 108.573 108.800 -0.197 0.000 2.176 109 G HA2 -0.272 3.688 3.960 0.000 0.000 0.232 109 G HA3 -0.272 3.688 3.960 0.000 0.000 0.232 109 G C -0.075 174.756 174.900 -0.114 0.000 0.986 109 G CA -0.122 44.919 45.100 -0.098 0.000 0.643 109 G HN 0.376 nan 8.290 nan 0.000 0.522 110 E N 0.217 120.329 120.200 -0.147 0.000 2.344 110 E HA 0.503 4.853 4.350 0.000 0.000 0.270 110 E C 0.340 176.777 176.600 -0.272 0.000 1.021 110 E CA 0.062 56.350 56.400 -0.187 0.000 0.887 110 E CB 1.365 30.981 29.700 -0.141 0.000 0.997 110 E HN 0.288 nan 8.360 nan 0.000 0.429 111 V N 5.028 124.629 119.914 -0.521 0.000 2.513 111 V HA 0.434 4.554 4.120 0.000 0.000 0.299 111 V C -0.505 175.198 176.094 -0.652 0.000 1.035 111 V CA -0.846 61.046 62.300 -0.681 0.000 0.889 111 V CB 1.165 32.303 31.823 -1.143 0.000 0.988 111 V HN 0.459 nan 8.190 nan 0.000 0.440 112 L N 5.022 126.031 121.223 -0.355 0.000 2.372 112 L HA 0.548 4.888 4.340 0.000 0.000 0.273 112 L C -1.316 175.538 176.870 -0.025 0.000 0.989 112 L CA -0.549 54.189 54.840 -0.171 0.000 0.841 112 L CB 1.294 43.294 42.059 -0.098 0.000 1.225 112 L HN 0.588 nan 8.230 nan 0.000 0.414 113 Y N 4.691 124.939 120.300 -0.088 0.000 2.326 113 Y HA 0.626 5.176 4.550 0.000 0.000 0.331 113 Y C -0.672 175.241 175.900 0.022 0.000 0.962 113 Y CA -1.542 56.565 58.100 0.011 0.000 1.167 113 Y CB 2.009 40.576 38.460 0.179 0.000 1.148 113 Y HN 0.655 nan 8.280 nan 0.000 0.463 114 M N 10.466 129.864 119.600 -0.336 0.000 2.126 114 M HA 0.385 4.865 4.480 0.000 0.000 0.217 114 M C -2.835 173.126 176.300 -0.564 0.000 0.873 114 M CA -1.826 53.226 55.300 -0.413 0.000 0.707 114 M CB 0.712 33.137 32.600 -0.291 0.000 1.515 114 M HN 0.363 nan 8.290 nan 0.000 0.369 115 P HA 0.100 nan 4.420 nan 0.000 0.271 115 P C -0.687 176.408 177.300 -0.341 0.000 1.218 115 P CA -0.029 62.761 63.100 -0.517 0.000 0.780 115 P CB 1.262 32.650 31.700 -0.520 0.000 0.901 116 S N 2.333 117.876 115.700 -0.261 0.000 2.489 116 S HA 0.455 4.925 4.470 0.000 0.000 0.277 116 S C -0.171 174.310 174.600 -0.198 0.000 1.230 116 S CA -0.668 57.471 58.200 -0.103 0.000 1.053 116 S CB -0.629 62.587 63.200 0.027 0.000 0.955 116 S HN 0.245 nan 8.310 nan 0.000 0.488 117 I N 4.844 125.180 120.570 -0.390 0.000 2.436 117 I HA 0.449 4.619 4.170 0.000 0.000 0.289 117 I C 0.168 176.006 176.117 -0.464 0.000 1.010 117 I CA -0.725 60.272 61.300 -0.504 0.000 1.098 117 I CB 1.878 39.419 38.000 -0.765 0.000 1.266 117 I HN 0.501 nan 8.210 nan 0.000 0.434 118 R N 5.825 126.204 120.500 -0.201 0.000 2.265 118 R HA 0.531 4.871 4.340 0.000 0.000 0.319 118 R C -1.000 175.281 176.300 -0.033 0.000 1.006 118 R CA -0.259 55.801 56.100 -0.067 0.000 0.880 118 R CB 1.324 31.609 30.300 -0.025 0.000 1.077 118 R HN 0.700 nan 8.270 nan 0.000 0.454 119 Q N 3.013 122.858 119.800 0.075 0.000 2.426 119 Q HA 0.330 4.670 4.340 0.000 0.000 0.278 119 Q C -1.436 174.449 176.000 -0.192 0.000 1.007 119 Q CA -0.851 54.911 55.803 -0.068 0.000 0.850 119 Q CB 2.050 30.766 28.738 -0.036 0.000 1.427 119 Q HN 0.577 nan 8.270 nan 0.000 0.391 120 R N 1.560 121.821 120.500 -0.399 0.000 2.474 120 R HA 0.636 4.977 4.340 0.000 0.000 0.295 120 R C -1.142 174.807 176.300 -0.585 0.000 0.980 120 R CA -0.272 55.657 56.100 -0.285 0.000 0.934 120 R CB 1.109 31.335 30.300 -0.124 0.000 1.101 120 R HN 0.342 nan 8.270 nan 0.000 0.469 121 F N -0.502 119.475 119.950 0.046 0.000 2.576 121 F HA 0.279 4.806 4.527 0.000 0.000 0.313 121 F C 0.250 176.072 175.800 0.036 0.000 1.078 121 F CA -0.843 57.182 58.000 0.041 0.000 0.921 121 F CB 2.312 41.330 39.000 0.029 0.000 1.232 121 F HN 0.306 nan 8.300 nan 0.000 0.459 122 S N 2.643 118.488 115.700 0.240 0.000 2.410 122 S HA 0.747 5.217 4.470 0.000 0.000 0.304 122 S C -0.618 174.077 174.600 0.158 0.000 1.095 122 S CA -0.284 58.011 58.200 0.157 0.000 1.089 122 S CB -0.370 62.900 63.200 0.117 0.000 0.968 122 S HN 0.862 nan 8.310 nan 0.000 0.480 123 c N 2.417 121.091 118.600 0.124 0.000 3.314 123 c HA 0.602 5.172 4.570 0.000 0.000 0.344 123 c C -0.742 173.392 174.090 0.073 0.000 1.461 123 c CA -1.042 55.341 56.329 0.089 0.000 1.249 123 c CB 0.487 43.037 42.510 0.068 0.000 1.632 123 c HN 0.636 nan 8.230 nan 0.000 0.452 124 D N 0.650 121.081 120.400 0.051 0.000 2.346 124 D HA 0.359 4.999 4.640 0.000 0.000 0.260 124 D C 0.794 177.114 176.300 0.033 0.000 1.252 124 D CA 0.188 54.208 54.000 0.033 0.000 0.895 124 D CB 1.090 41.897 40.800 0.012 0.000 1.097 124 D HN 0.460 nan 8.370 nan 0.000 0.489 125 V N 2.600 122.533 119.914 0.031 0.000 3.660 125 V HA -0.012 4.108 4.120 0.000 0.000 0.276 125 V C 1.004 177.069 176.094 -0.048 0.000 1.317 125 V CA 0.214 62.525 62.300 0.018 0.000 1.097 125 V CB -0.452 31.416 31.823 0.076 0.000 0.863 125 V HN 0.630 nan 8.190 nan 0.000 0.438 126 S N 1.381 117.059 115.700 -0.036 0.000 2.552 126 S HA 0.378 4.848 4.470 0.000 0.000 0.289 126 S C 1.340 175.889 174.600 -0.084 0.000 1.304 126 S CA 0.552 58.726 58.200 -0.044 0.000 1.063 126 S CB 0.674 63.859 63.200 -0.026 0.000 0.848 126 S HN 1.370 nan 8.310 nan 0.000 0.499 127 G N 1.277 110.030 108.800 -0.077 0.000 2.179 127 G HA2 -0.304 3.656 3.960 0.000 0.000 0.260 127 G HA3 -0.304 3.656 3.960 0.000 0.000 0.260 127 G C 0.620 175.433 174.900 -0.145 0.000 0.977 127 G CA 0.219 45.261 45.100 -0.097 0.000 0.641 127 G HN 1.466 nan 8.290 nan 0.000 0.533 128 V N 0.500 120.309 119.914 -0.175 0.000 2.469 128 V HA -0.052 4.068 4.120 0.000 0.000 0.251 128 V C 1.824 177.861 176.094 -0.095 0.000 1.064 128 V CA 3.023 65.178 62.300 -0.241 0.000 1.066 128 V CB -0.007 31.709 31.823 -0.178 0.000 0.667 128 V HN 0.428 nan 8.190 nan 0.000 0.461 129 D N -0.010 120.364 120.400 -0.042 0.000 2.491 129 D HA 0.150 4.790 4.640 0.000 0.000 0.228 129 D C 0.521 176.801 176.300 -0.033 0.000 1.183 129 D CA 0.562 54.552 54.000 -0.017 0.000 0.827 129 D CB -0.182 40.621 40.800 0.005 0.000 0.989 129 D HN 0.728 nan 8.370 nan 0.000 0.494 130 T N -4.235 110.287 114.554 -0.054 0.000 2.927 130 T HA 0.338 4.688 4.350 0.000 0.000 0.286 130 T C 1.157 175.825 174.700 -0.054 0.000 1.040 130 T CA -0.669 61.402 62.100 -0.049 0.000 1.010 130 T CB 1.740 70.576 68.868 -0.052 0.000 1.177 130 T HN -0.161 nan 8.240 nan 0.000 0.546 131 E N 0.249 120.422 120.200 -0.045 0.000 2.106 131 E HA -0.090 4.260 4.350 0.000 0.000 0.192 131 E C 2.119 178.687 176.600 -0.054 0.000 0.984 131 E CA 0.979 57.354 56.400 -0.042 0.000 0.806 131 E CB -0.114 29.567 29.700 -0.033 0.000 0.750 131 E HN 0.639 nan 8.360 nan 0.000 0.458 132 S N -0.427 115.237 115.700 -0.060 0.000 2.402 132 S HA 0.026 4.496 4.470 0.000 0.000 0.229 132 S C 0.926 175.466 174.600 -0.100 0.000 1.021 132 S CA 0.630 58.789 58.200 -0.069 0.000 0.974 132 S CB -0.055 63.107 63.200 -0.062 0.000 0.800 132 S HN 0.557 nan 8.310 nan 0.000 0.484 133 G N 0.708 109.432 108.800 -0.127 0.000 2.782 133 G HA2 0.104 4.064 3.960 0.000 0.000 0.228 133 G HA3 0.104 4.064 3.960 0.000 0.000 0.228 133 G C -0.288 174.451 174.900 -0.269 0.000 1.372 133 G CA -0.692 44.279 45.100 -0.215 0.000 0.862 133 G HN 0.827 nan 8.290 nan 0.000 0.547 134 A N -0.929 121.603 122.820 -0.479 0.000 2.279 134 A HA 0.882 5.202 4.320 0.000 0.000 0.303 134 A C 0.435 177.836 177.584 -0.304 0.000 1.108 134 A CA 0.640 52.422 52.037 -0.426 0.000 0.830 134 A CB 1.243 19.880 19.000 -0.604 0.000 1.106 134 A HN 1.601 nan 8.150 nan 0.000 0.493 135 T N 1.098 115.573 114.554 -0.132 0.000 2.892 135 T HA 0.344 4.694 4.350 0.000 0.000 0.311 135 T C -0.832 173.872 174.700 0.007 0.000 1.033 135 T CA -0.176 61.898 62.100 -0.045 0.000 0.991 135 T CB 0.391 69.229 68.868 -0.051 0.000 0.981 135 T HN 0.789 nan 8.240 nan 0.000 0.457 136 c N 5.796 124.435 118.600 0.065 0.000 2.255 136 c HA 0.583 5.153 4.570 0.000 0.000 0.326 136 c C 0.263 174.309 174.090 -0.074 0.000 1.258 136 c CA -0.782 55.562 56.329 0.025 0.000 1.676 136 c CB -0.842 41.706 42.510 0.063 0.000 2.314 136 c HN 0.844 nan 8.230 nan 0.000 0.509 137 R N 5.381 125.845 120.500 -0.059 0.000 2.294 137 R HA 0.636 4.976 4.340 0.000 0.000 0.319 137 R C -0.922 175.310 176.300 -0.114 0.000 0.984 137 R CA -0.231 55.824 56.100 -0.075 0.000 0.861 137 R CB 1.178 31.460 30.300 -0.029 0.000 1.104 137 R HN 0.708 nan 8.270 nan 0.000 0.451 138 I N 3.128 123.586 120.570 -0.186 0.000 2.389 138 I HA 0.265 4.435 4.170 0.000 0.000 0.288 138 I C -0.189 175.824 176.117 -0.172 0.000 0.999 138 I CA -0.580 60.556 61.300 -0.274 0.000 1.129 138 I CB 1.703 39.337 38.000 -0.610 0.000 1.288 138 I HN 0.304 nan 8.210 nan 0.000 0.444 139 K N 7.265 127.599 120.400 -0.109 0.000 2.263 139 K HA 0.622 4.942 4.320 0.000 0.000 0.272 139 K C -0.941 175.439 176.600 -0.367 0.000 1.033 139 K CA -0.437 55.741 56.287 -0.182 0.000 0.884 139 K CB 1.696 34.152 32.500 -0.073 0.000 1.107 139 K HN 0.470 nan 8.250 nan 0.000 0.460 140 I N 1.985 122.354 120.570 -0.335 0.000 2.378 140 I HA 0.450 4.620 4.170 0.000 0.000 0.291 140 I C 0.364 176.304 176.117 -0.295 0.000 0.992 140 I CA -0.394 60.728 61.300 -0.296 0.000 1.154 140 I CB 2.024 39.962 38.000 -0.103 0.000 1.315 140 I HN 0.691 nan 8.210 nan 0.000 0.448 141 G N 2.744 111.388 108.800 -0.261 0.000 2.687 141 G HA2 0.402 4.362 3.960 0.000 0.000 0.291 141 G HA3 0.402 4.362 3.960 0.000 0.000 0.291 141 G C -1.306 173.767 174.900 0.289 0.000 1.420 141 G CA -0.584 44.557 45.100 0.069 0.000 0.796 141 G HN 0.445 nan 8.290 nan 0.000 0.485 142 S N -0.283 115.614 115.700 0.328 0.000 2.537 142 S HA 0.020 4.490 4.470 0.000 0.000 0.286 142 S C 1.079 175.963 174.600 0.473 0.000 1.299 142 S CA -0.241 58.184 58.200 0.375 0.000 1.067 142 S CB 0.115 63.533 63.200 0.364 0.000 0.864 142 S HN 0.556 nan 8.310 nan 0.000 0.494 143 W N 3.833 125.261 121.300 0.213 0.000 2.388 143 W HA -0.121 4.539 4.660 0.000 0.000 0.294 143 W C 1.628 178.194 176.519 0.078 0.000 1.212 143 W CA 1.662 59.084 57.345 0.129 0.000 1.271 143 W CB -0.166 29.339 29.460 0.074 0.000 1.126 143 W HN 0.929 nan 8.180 nan 0.000 0.535 144 T N -4.763 109.887 114.554 0.161 0.000 3.016 144 T HA 0.169 4.519 4.350 0.000 0.000 0.271 144 T C 0.004 174.724 174.700 0.034 0.000 0.968 144 T CA -0.180 61.927 62.100 0.011 0.000 0.891 144 T CB -0.282 68.551 68.868 -0.058 0.000 1.149 144 T HN -0.094 nan 8.240 nan 0.000 0.524 145 H N 2.867 122.084 119.070 0.245 0.000 2.541 145 H HA 0.403 4.959 4.556 0.000 0.000 0.316 145 H C 0.139 175.458 175.328 -0.015 0.000 1.043 145 H CA -0.571 55.505 56.048 0.047 0.000 1.232 145 H CB 1.040 30.832 29.762 0.051 0.000 1.406 145 H HN 0.620 nan 8.280 nan 0.000 0.469 146 H N -0.219 118.789 119.070 -0.103 0.000 2.408 146 H HA 0.069 4.625 4.556 0.000 0.000 0.352 146 H C 1.358 176.574 175.328 -0.185 0.000 1.607 146 H CA -0.122 55.604 56.048 -0.536 0.000 1.445 146 H CB 0.439 29.767 29.762 -0.722 0.000 1.664 146 H HN 0.429 nan 8.280 nan 0.000 0.605 147 S N -0.668 115.052 115.700 0.034 0.000 2.442 147 S HA -0.152 4.318 4.470 0.000 0.000 0.236 147 S C 1.614 176.269 174.600 0.091 0.000 1.007 147 S CA 0.824 59.057 58.200 0.055 0.000 0.965 147 S CB -0.367 62.844 63.200 0.018 0.000 0.773 147 S HN 0.651 nan 8.310 nan 0.000 0.504 148 R N 0.847 121.478 120.500 0.218 0.000 2.236 148 R HA 0.148 4.488 4.340 0.000 0.000 0.208 148 R C 1.764 178.080 176.300 0.026 0.000 1.036 148 R CA 1.176 57.357 56.100 0.136 0.000 1.001 148 R CB -0.080 30.349 30.300 0.214 0.000 0.896 148 R HN 0.643 nan 8.270 nan 0.000 0.464 149 E N -0.226 119.930 120.200 -0.073 0.000 2.290 149 E HA 0.213 4.563 4.350 0.000 0.000 0.199 149 E C 0.179 176.715 176.600 -0.107 0.000 0.912 149 E CA 0.318 56.642 56.400 -0.126 0.000 0.924 149 E CB 0.836 30.438 29.700 -0.163 0.000 0.901 149 E HN 0.069 nan 8.360 nan 0.000 0.487 150 I N 1.765 122.313 120.570 -0.036 0.000 2.478 150 I HA 0.156 4.326 4.170 0.000 0.000 0.287 150 I C -0.605 175.544 176.117 0.054 0.000 1.042 150 I CA -0.734 60.577 61.300 0.018 0.000 1.067 150 I CB 2.016 40.061 38.000 0.074 0.000 1.233 150 I HN -0.026 nan 8.210 nan 0.000 0.431 151 S N 5.794 121.527 115.700 0.055 0.000 2.565 151 S HA 0.772 5.242 4.470 0.000 0.000 0.290 151 S C -0.672 173.978 174.600 0.082 0.000 1.150 151 S CA -0.636 57.603 58.200 0.065 0.000 1.058 151 S CB 2.173 65.404 63.200 0.052 0.000 1.032 151 S HN 0.294 nan 8.310 nan 0.000 0.510 152 V N 2.385 122.349 119.914 0.082 0.000 2.531 152 V HA 0.537 4.657 4.120 0.000 0.000 0.301 152 V C -1.211 174.924 176.094 0.068 0.000 1.034 152 V CA -0.561 61.789 62.300 0.083 0.000 0.865 152 V CB 1.663 33.537 31.823 0.085 0.000 0.995 152 V HN 1.027 nan 8.190 nan 0.000 0.424 153 D N 5.336 125.778 120.400 0.069 0.000 2.732 153 D HA 0.584 5.224 4.640 0.000 0.000 0.229 153 D C -2.899 173.433 176.300 0.053 0.000 1.152 153 D CA -1.261 52.772 54.000 0.056 0.000 0.854 153 D CB 2.638 43.471 40.800 0.055 0.000 1.590 153 D HN 0.285 nan 8.370 nan 0.000 0.468 154 P HA 0.136 nan 4.420 nan 0.000 0.272 154 P C -0.168 177.159 177.300 0.045 0.000 1.223 154 P CA -0.367 62.756 63.100 0.037 0.000 0.784 154 P CB 0.633 32.349 31.700 0.027 0.000 0.923 155 T N 0.965 115.548 114.554 0.049 0.000 2.788 155 T HA 0.206 4.556 4.350 0.000 0.000 0.287 155 T C -0.099 174.627 174.700 0.043 0.000 1.007 155 T CA -0.194 61.938 62.100 0.053 0.000 1.005 155 T CB -0.132 68.773 68.868 0.063 0.000 1.012 155 T HN 0.306 nan 8.240 nan 0.000 0.530 156 T N 3.071 117.650 114.554 0.041 0.000 2.888 156 T HA 0.093 4.443 4.350 0.000 0.000 0.301 156 T C 0.536 175.256 174.700 0.034 0.000 1.001 156 T CA -0.191 61.929 62.100 0.034 0.000 1.147 156 T CB 0.394 69.280 68.868 0.030 0.000 0.931 156 T HN 0.616 nan 8.240 nan 0.000 0.541 157 E N 2.211 122.427 120.200 0.027 0.000 2.214 157 E HA -0.044 4.306 4.350 0.000 0.000 0.291 157 E C 0.266 176.879 176.600 0.022 0.000 1.137 157 E CA -0.096 56.318 56.400 0.023 0.000 1.175 157 E CB -0.342 29.367 29.700 0.015 0.000 1.071 157 E HN 0.371 nan 8.360 nan 0.000 0.467 158 N N 0.999 119.717 118.700 0.031 0.000 2.234 158 N HA 0.047 4.787 4.740 0.000 0.000 0.227 158 N C -1.554 173.974 175.510 0.029 0.000 1.151 158 N CA -0.055 53.013 53.050 0.030 0.000 0.865 158 N CB 0.966 39.475 38.487 0.037 0.000 1.066 158 N HN 0.253 nan 8.380 nan 0.000 0.515 159 S N -1.668 114.045 115.700 0.021 0.000 2.536 159 S HA 0.278 4.749 4.470 0.000 0.000 0.271 159 S C -1.025 173.551 174.600 -0.040 0.000 1.134 159 S CA -1.084 57.112 58.200 -0.006 0.000 0.897 159 S CB 2.247 65.462 63.200 0.025 0.000 1.094 159 S HN 0.050 nan 8.310 nan 0.000 0.473 160 D N 0.818 121.168 120.400 -0.082 0.000 2.423 160 D HA 0.040 4.680 4.640 0.000 0.000 0.238 160 D C 0.123 176.357 176.300 -0.109 0.000 1.142 160 D CA 0.280 54.225 54.000 -0.090 0.000 0.884 160 D CB 0.946 41.685 40.800 -0.102 0.000 1.199 160 D HN 0.601 nan 8.370 nan 0.000 0.438 161 D N 1.096 121.451 120.400 -0.075 0.000 2.097 161 D HA -0.106 4.534 4.640 0.000 0.000 0.197 161 D C 1.477 177.733 176.300 -0.073 0.000 0.984 161 D CA 0.935 54.902 54.000 -0.056 0.000 0.826 161 D CB -0.045 40.719 40.800 -0.060 0.000 0.973 161 D HN 0.128 nan 8.370 nan 0.000 0.460 162 S N -0.226 115.419 115.700 -0.092 0.000 2.631 162 S HA 0.008 4.478 4.470 0.000 0.000 0.217 162 S C 1.358 175.919 174.600 -0.064 0.000 0.958 162 S CA -0.190 57.981 58.200 -0.047 0.000 0.920 162 S CB -0.014 63.160 63.200 -0.042 0.000 0.776 162 S HN 0.189 nan 8.310 nan 0.000 0.517 163 E N 0.439 120.501 120.200 -0.230 0.000 2.108 163 E HA -0.212 4.138 4.350 0.000 0.000 0.203 163 E C 0.454 176.808 176.600 -0.409 0.000 1.022 163 E CA 1.607 57.742 56.400 -0.441 0.000 0.823 163 E CB -0.060 29.129 29.700 -0.850 0.000 0.744 163 E HN 0.662 nan 8.360 nan 0.000 0.456 164 Y N -2.124 118.141 120.300 -0.058 0.000 2.467 164 Y HA 0.179 4.729 4.550 0.000 0.000 0.250 164 Y C 0.270 176.104 175.900 -0.112 0.000 1.155 164 Y CA -0.685 57.311 58.100 -0.172 0.000 1.249 164 Y CB -0.009 38.123 38.460 -0.547 0.000 1.146 164 Y HN -0.072 nan 8.280 nan 0.000 0.524 165 F N 1.338 121.254 119.950 -0.056 0.000 2.484 165 F HA 0.253 4.780 4.527 0.000 0.000 0.360 165 F C 1.005 176.789 175.800 -0.026 0.000 1.101 165 F CA -0.582 57.401 58.000 -0.029 0.000 1.251 165 F CB 0.688 39.680 39.000 -0.014 0.000 1.132 165 F HN -0.193 nan 8.300 nan 0.000 0.570 166 S N 4.780 120.053 115.700 -0.711 0.000 2.525 166 S HA -0.009 4.461 4.470 0.000 0.000 0.285 166 S C 1.103 175.485 174.600 -0.364 0.000 1.283 166 S CA -0.165 57.761 58.200 -0.456 0.000 1.072 166 S CB 0.337 63.302 63.200 -0.393 0.000 0.867 166 S HN 0.821 nan 8.310 nan 0.000 0.492 167 Q N 4.010 123.607 119.800 -0.339 0.000 2.437 167 Q HA -0.107 4.233 4.340 0.000 0.000 0.210 167 Q C 0.196 175.960 176.000 -0.392 0.000 0.972 167 Q CA 1.448 57.032 55.803 -0.366 0.000 0.903 167 Q CB -0.263 28.169 28.738 -0.510 0.000 0.967 167 Q HN 0.898 nan 8.270 nan 0.000 0.486 168 Y N 0.589 120.862 120.300 -0.045 0.000 2.462 168 Y HA 0.272 4.822 4.550 0.000 0.000 0.261 168 Y C 1.061 176.944 175.900 -0.028 0.000 1.146 168 Y CA -0.529 57.553 58.100 -0.030 0.000 1.283 168 Y CB 0.345 38.785 38.460 -0.033 0.000 1.090 168 Y HN 0.030 nan 8.280 nan 0.000 0.526 169 S N 0.785 116.511 115.700 0.043 0.000 2.558 169 S HA -0.035 4.435 4.470 0.000 0.000 0.287 169 S C 1.548 176.216 174.600 0.114 0.000 1.321 169 S CA -0.290 57.965 58.200 0.092 0.000 1.048 169 S CB 0.642 63.886 63.200 0.073 0.000 0.844 169 S HN 0.456 nan 8.310 nan 0.000 0.512 170 R N 1.639 122.166 120.500 0.044 0.000 2.237 170 R HA 0.034 4.374 4.340 0.000 0.000 0.219 170 R C -0.298 175.763 176.300 -0.399 0.000 1.080 170 R CA 0.862 56.814 56.100 -0.247 0.000 0.995 170 R CB -0.037 29.957 30.300 -0.510 0.000 0.875 170 R HN 0.543 nan 8.270 nan 0.000 0.462 171 F N 0.160 120.244 119.950 0.223 0.000 2.541 171 F HA 0.271 4.798 4.527 0.000 0.000 0.331 171 F C 0.220 176.201 175.800 0.302 0.000 1.057 171 F CA -1.212 56.948 58.000 0.267 0.000 0.975 171 F CB 1.216 40.427 39.000 0.352 0.000 1.246 171 F HN -0.096 nan 8.300 nan 0.000 0.484 172 E N 0.783 121.192 120.200 0.349 0.000 2.288 172 E HA 0.599 4.949 4.350 0.000 0.000 0.268 172 E C -1.432 175.127 176.600 -0.070 0.000 0.885 172 E CA -0.798 55.679 56.400 0.128 0.000 0.767 172 E CB 2.440 32.192 29.700 0.087 0.000 1.220 172 E HN 0.510 nan 8.360 nan 0.000 0.427 173 I N 3.298 123.652 120.570 -0.359 0.000 2.371 173 I HA 0.059 4.229 4.170 0.000 0.000 0.290 173 I C 0.875 176.890 176.117 -0.169 0.000 1.028 173 I CA -0.341 60.752 61.300 -0.344 0.000 1.345 173 I CB 0.791 38.453 38.000 -0.563 0.000 1.407 173 I HN 0.584 nan 8.210 nan 0.000 0.501 174 L N 4.313 125.470 121.223 -0.111 0.000 2.253 174 L HA 0.276 4.616 4.340 0.000 0.000 0.205 174 L C 0.419 177.240 176.870 -0.081 0.000 1.078 174 L CA 0.800 55.592 54.840 -0.080 0.000 0.805 174 L CB 0.051 42.070 42.059 -0.066 0.000 0.963 174 L HN 0.631 nan 8.230 nan 0.000 0.459 175 D N -1.173 119.172 120.400 -0.092 0.000 2.734 175 D HA 0.291 4.931 4.640 0.000 0.000 0.224 175 D C -1.671 174.579 176.300 -0.084 0.000 1.222 175 D CA -0.125 53.830 54.000 -0.075 0.000 0.761 175 D CB 3.152 43.919 40.800 -0.056 0.000 1.569 175 D HN -0.350 nan 8.370 nan 0.000 0.477 176 V N 1.958 121.840 119.914 -0.054 0.000 2.487 176 V HA 0.620 4.740 4.120 0.000 0.000 0.298 176 V C 0.191 176.284 176.094 -0.001 0.000 1.028 176 V CA -0.514 61.772 62.300 -0.023 0.000 0.860 176 V CB 1.645 33.502 31.823 0.057 0.000 0.991 176 V HN 0.684 nan 8.190 nan 0.000 0.427 177 T N 1.994 116.546 114.554 -0.004 0.000 2.876 177 T HA 0.722 5.073 4.350 0.000 0.000 0.289 177 T C -0.948 173.756 174.700 0.006 0.000 1.014 177 T CA -0.818 61.282 62.100 0.001 0.000 0.986 177 T CB 1.994 70.856 68.868 -0.009 0.000 1.021 177 T HN 0.610 nan 8.240 nan 0.000 0.458 178 Q N 1.881 121.686 119.800 0.009 0.000 2.310 178 Q HA 0.579 4.919 4.340 0.000 0.000 0.270 178 Q C -1.148 174.855 176.000 0.005 0.000 1.025 178 Q CA -0.880 54.926 55.803 0.005 0.000 0.772 178 Q CB 2.812 31.556 28.738 0.010 0.000 1.253 178 Q HN 0.597 nan 8.270 nan 0.000 0.450 179 K N 1.068 121.468 120.400 0.001 0.000 2.435 179 K HA 0.404 4.724 4.320 0.000 0.000 0.251 179 K C -1.099 175.506 176.600 0.008 0.000 0.954 179 K CA -0.843 55.447 56.287 0.005 0.000 0.820 179 K CB 2.607 35.109 32.500 0.003 0.000 1.292 179 K HN 0.186 nan 8.250 nan 0.000 0.436 180 K N 2.049 122.458 120.400 0.014 0.000 2.172 180 K HA 0.241 4.561 4.320 0.000 0.000 0.276 180 K C -0.736 175.877 176.600 0.022 0.000 1.013 180 K CA -0.188 56.112 56.287 0.021 0.000 0.913 180 K CB 0.801 33.316 32.500 0.026 0.000 1.055 180 K HN 0.542 nan 8.250 nan 0.000 0.461 181 N N 0.121 118.839 118.700 0.031 0.000 3.479 181 N HA 0.336 5.077 4.740 0.000 0.000 0.336 181 N C -1.709 173.834 175.510 0.055 0.000 1.623 181 N CA -0.346 52.726 53.050 0.036 0.000 0.759 181 N CB 1.800 40.309 38.487 0.035 0.000 2.016 181 N HN 0.649 nan 8.380 nan 0.000 0.637 182 S N -0.861 114.876 115.700 0.060 0.000 2.596 182 S HA 0.683 5.154 4.470 0.000 0.000 0.270 182 S C -1.094 173.549 174.600 0.072 0.000 1.155 182 S CA -0.622 57.630 58.200 0.088 0.000 0.827 182 S CB 0.688 63.927 63.200 0.064 0.000 1.130 182 S HN 0.559 nan 8.310 nan 0.000 0.467 183 V N -0.624 119.344 119.914 0.091 0.000 2.769 183 V HA 1.000 5.120 4.120 0.000 0.000 0.312 183 V C -0.549 175.420 176.094 -0.208 0.000 1.061 183 V CA -0.297 61.952 62.300 -0.084 0.000 0.931 183 V CB 1.197 32.974 31.823 -0.078 0.000 1.010 183 V HN 1.109 nan 8.190 nan 0.000 0.433 184 T N 2.621 116.872 114.554 -0.506 0.000 2.853 184 T HA 0.733 5.083 4.350 0.000 0.000 0.311 184 T C -1.709 172.525 174.700 -0.777 0.000 1.307 184 T CA -0.388 61.443 62.100 -0.448 0.000 1.019 184 T CB 1.702 70.484 68.868 -0.142 0.000 1.264 184 T HN 0.744 nan 8.240 nan 0.000 0.497 185 Y N -0.499 119.798 120.300 -0.005 0.000 2.553 185 Y HA 0.422 4.972 4.550 0.000 0.000 0.347 185 Y C 1.440 177.331 175.900 -0.016 0.000 1.019 185 Y CA -1.059 57.025 58.100 -0.027 0.000 1.032 185 Y CB 1.844 40.265 38.460 -0.065 0.000 1.284 185 Y HN 0.611 nan 8.280 nan 0.000 0.466 186 S N -0.001 115.778 115.700 0.130 0.000 2.442 186 S HA -0.203 4.267 4.470 0.000 0.000 0.236 186 S C 1.904 176.537 174.600 0.056 0.000 1.007 186 S CA 1.536 59.776 58.200 0.065 0.000 0.965 186 S CB -0.526 62.703 63.200 0.048 0.000 0.773 186 S HN 0.914 nan 8.310 nan 0.000 0.504 187 C N 0.237 119.578 119.300 0.070 0.000 2.440 187 C HA 0.154 4.614 4.460 0.000 0.000 0.278 187 C C 1.082 176.095 174.990 0.038 0.000 1.295 187 C CA -1.101 57.940 59.018 0.038 0.000 1.738 187 C CB -1.585 26.165 27.740 0.017 0.000 1.987 187 C HN 0.519 nan 8.230 nan 0.000 0.492 188 C N 0.390 119.727 119.300 0.062 0.000 2.783 188 C HA 0.516 4.976 4.460 0.000 0.000 0.312 188 C C -0.968 174.054 174.990 0.053 0.000 1.182 188 C CA -0.635 58.417 59.018 0.057 0.000 1.432 188 C CB 1.435 29.226 27.740 0.084 0.000 1.933 188 C HN 0.331 nan 8.230 nan 0.000 0.473 189 P HA -0.052 nan 4.420 nan 0.000 0.215 189 P C 0.123 177.411 177.300 -0.020 0.000 1.157 189 P CA 1.225 64.319 63.100 -0.011 0.000 0.859 189 P CB -0.003 31.673 31.700 -0.040 0.000 0.786 190 E N 0.806 120.980 120.200 -0.043 0.000 2.765 190 E HA 0.113 4.464 4.350 0.000 0.000 0.256 190 E C 0.323 176.874 176.600 -0.081 0.000 0.935 190 E CA 0.470 56.781 56.400 -0.149 0.000 0.954 190 E CB -0.057 29.512 29.700 -0.220 0.000 0.908 190 E HN 0.231 nan 8.360 nan 0.000 0.500 191 A N 4.450 127.160 122.820 -0.183 0.000 2.309 191 A HA 0.484 4.804 4.320 0.000 0.000 0.298 191 A C -1.017 176.445 177.584 -0.203 0.000 1.165 191 A CA -0.462 51.527 52.037 -0.079 0.000 0.821 191 A CB 0.387 19.358 19.000 -0.048 0.000 1.102 191 A HN 0.513 nan 8.150 nan 0.000 0.500 192 Y N 1.159 121.502 120.300 0.072 0.000 2.328 192 Y HA 0.327 4.877 4.550 0.000 0.000 0.336 192 Y C 0.516 176.496 175.900 0.134 0.000 0.960 192 Y CA -0.378 57.796 58.100 0.123 0.000 1.134 192 Y CB 1.547 40.081 38.460 0.124 0.000 1.166 192 Y HN 0.692 nan 8.280 nan 0.000 0.464 193 E N 2.825 123.164 120.200 0.231 0.000 2.331 193 E HA 0.251 4.601 4.350 0.000 0.000 0.272 193 E C -1.118 175.598 176.600 0.193 0.000 1.036 193 E CA -0.392 56.111 56.400 0.170 0.000 0.864 193 E CB 0.987 30.755 29.700 0.113 0.000 1.035 193 E HN 0.694 nan 8.360 nan 0.000 0.408 194 D N -0.834 119.643 120.400 0.129 0.000 2.596 194 D HA 0.389 5.029 4.640 0.000 0.000 0.234 194 D C -1.295 175.013 176.300 0.013 0.000 1.181 194 D CA -0.779 53.249 54.000 0.046 0.000 0.856 194 D CB 1.101 41.892 40.800 -0.014 0.000 1.498 194 D HN 0.104 nan 8.370 nan 0.000 0.446 195 V N 0.437 120.334 119.914 -0.029 0.000 2.435 195 V HA 0.351 4.471 4.120 0.000 0.000 0.290 195 V C -0.212 175.847 176.094 -0.059 0.000 1.030 195 V CA -0.669 61.616 62.300 -0.025 0.000 0.881 195 V CB 1.287 33.099 31.823 -0.017 0.000 0.983 195 V HN 0.646 nan 8.190 nan 0.000 0.445 196 E N 3.989 124.168 120.200 -0.036 0.000 2.109 196 E HA 0.474 4.824 4.350 0.000 0.000 0.278 196 E C -1.425 175.149 176.600 -0.043 0.000 0.954 196 E CA -0.458 55.916 56.400 -0.043 0.000 0.779 196 E CB 1.633 31.323 29.700 -0.016 0.000 1.093 196 E HN 0.499 nan 8.360 nan 0.000 0.401 197 V N 3.929 123.803 119.914 -0.067 0.000 2.350 197 V HA 0.212 4.332 4.120 0.000 0.000 0.276 197 V C -0.215 175.851 176.094 -0.046 0.000 1.028 197 V CA -0.660 61.617 62.300 -0.038 0.000 0.860 197 V CB 1.450 33.252 31.823 -0.034 0.000 0.990 197 V HN 0.603 nan 8.190 nan 0.000 0.453 198 S N 5.924 121.604 115.700 -0.033 0.000 2.423 198 S HA 0.470 4.940 4.470 0.000 0.000 0.317 198 S C -0.400 174.146 174.600 -0.090 0.000 1.065 198 S CA -0.355 57.811 58.200 -0.057 0.000 1.111 198 S CB 0.875 64.052 63.200 -0.040 0.000 0.968 198 S HN 0.584 nan 8.310 nan 0.000 0.474 199 L N 4.744 125.865 121.223 -0.169 0.000 2.270 199 L HA 0.456 4.796 4.340 0.000 0.000 0.286 199 L C -0.278 176.551 176.870 -0.068 0.000 1.059 199 L CA -0.258 54.403 54.840 -0.298 0.000 0.839 199 L CB 0.131 41.740 42.059 -0.750 0.000 1.221 199 L HN 0.456 nan 8.230 nan 0.000 0.431 200 N N 5.372 124.033 118.700 -0.065 0.000 2.420 200 N HA 0.462 5.202 4.740 0.000 0.000 0.249 200 N C -1.155 174.367 175.510 0.020 0.000 1.033 200 N CA -0.186 52.847 53.050 -0.029 0.000 0.944 200 N CB 0.242 38.689 38.487 -0.066 0.000 1.113 200 N HN 0.455 nan 8.380 nan 0.000 0.502 201 F N 1.210 121.049 119.950 -0.186 0.000 2.643 201 F HA 0.727 5.254 4.527 0.000 0.000 0.314 201 F C -0.829 174.942 175.800 -0.049 0.000 1.096 201 F CA -1.277 56.627 58.000 -0.161 0.000 0.953 201 F CB 1.376 40.230 39.000 -0.243 0.000 1.345 201 F HN 0.391 nan 8.300 nan 0.000 0.468 202 R N 1.398 121.902 120.500 0.008 0.000 2.739 202 R HA 0.458 4.798 4.340 0.000 0.000 0.271 202 R C -1.649 174.810 176.300 0.264 0.000 1.010 202 R CA -1.210 54.882 56.100 -0.013 0.000 0.897 202 R CB 1.946 32.212 30.300 -0.055 0.000 1.236 202 R HN 0.774 nan 8.270 nan 0.000 0.466 203 K N 2.118 122.645 120.400 0.212 0.000 2.401 203 K HA 0.068 4.389 4.320 0.000 0.000 0.278 203 K C -0.566 176.022 176.600 -0.020 0.000 1.018 203 K CA 0.084 56.388 56.287 0.029 0.000 0.981 203 K CB 0.663 33.141 32.500 -0.037 0.000 0.933 203 K HN 0.472 nan 8.250 nan 0.000 0.477 204 K N 1.336 121.697 120.400 -0.066 0.000 2.382 204 K HA 0.059 4.379 4.320 0.000 0.000 0.275 204 K C 0.553 177.129 176.600 -0.039 0.000 1.009 204 K CA -0.216 56.053 56.287 -0.030 0.000 0.970 204 K CB 0.793 33.279 32.500 -0.023 0.000 0.934 204 K HN 0.713 nan 8.250 nan 0.000 0.479 205 G N 0.000 108.787 108.800 -0.021 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 45.088 45.100 -0.021 0.000 0.502 205 G HN 0.000 nan 8.290 nan 0.000 0.925