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_D 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 NFRKKGRS 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 0.000 176.269 176.600 -0.552 0.000 1.382 0 E CA 0.000 56.148 56.400 -0.420 0.000 0.976 0 E CB 0.000 29.583 29.700 -0.194 0.000 0.812 1 F N 2.542 122.532 119.950 0.067 0.000 2.546 1 F HA 0.477 5.004 4.527 -0.000 0.000 0.320 1 F C 0.270 176.070 175.800 -0.001 0.000 1.076 1 F CA -0.702 57.304 58.000 0.010 0.000 0.928 1 F CB 1.404 40.382 39.000 -0.037 0.000 1.189 1 F HN 0.491 nan 8.300 nan 0.000 0.465 2 D N 0.203 120.697 120.400 0.158 0.000 2.478 2 D HA 0.360 5.000 4.640 -0.000 0.000 0.263 2 D C 0.918 177.228 176.300 0.017 0.000 1.153 2 D CA -0.694 53.351 54.000 0.076 0.000 1.038 2 D CB 0.681 41.504 40.800 0.039 0.000 1.120 2 D HN 0.443 nan 8.370 nan 0.000 0.564 3 R N -0.427 120.067 120.500 -0.010 0.000 2.091 3 R HA -0.108 4.232 4.340 -0.000 0.000 0.238 3 R C 2.123 178.376 176.300 -0.080 0.000 1.136 3 R CA 1.860 57.922 56.100 -0.063 0.000 0.959 3 R CB -0.619 29.661 30.300 -0.034 0.000 0.856 3 R HN 0.600 nan 8.270 nan 0.000 0.437 4 A N 1.348 124.144 122.820 -0.041 0.000 1.908 4 A HA -0.225 4.095 4.320 -0.000 0.000 0.218 4 A C 1.550 179.120 177.584 -0.023 0.000 1.181 4 A CA 1.965 53.982 52.037 -0.034 0.000 0.627 4 A CB -0.443 18.536 19.000 -0.034 0.000 0.818 4 A HN 0.214 nan 8.150 nan 0.000 0.445 5 D N 0.028 120.417 120.400 -0.017 0.000 2.097 5 D HA -0.119 4.520 4.640 -0.000 0.000 0.195 5 D C 1.898 178.125 176.300 -0.121 0.000 0.989 5 D CA 1.333 55.340 54.000 0.012 0.000 0.827 5 D CB -0.437 40.439 40.800 0.128 0.000 0.966 5 D HN 0.525 nan 8.370 nan 0.000 0.456 6 I N 0.639 121.029 120.570 -0.300 0.000 2.163 6 I HA -0.272 3.898 4.170 -0.000 0.000 0.243 6 I C 2.469 178.350 176.117 -0.393 0.000 1.085 6 I CA 0.914 61.852 61.300 -0.603 0.000 1.347 6 I CB -0.211 37.218 38.000 -0.953 0.000 1.044 6 I HN -0.036 nan 8.210 nan 0.000 0.408 7 L N -0.988 120.094 121.223 -0.235 0.000 2.093 7 L HA -0.230 4.110 4.340 -0.000 0.000 0.208 7 L C 2.628 179.465 176.870 -0.055 0.000 1.085 7 L CA 1.200 55.958 54.840 -0.137 0.000 0.755 7 L CB -0.683 41.324 42.059 -0.086 0.000 0.904 7 L HN 0.233 nan 8.230 nan 0.000 0.435 8 Y N 1.379 121.598 120.300 -0.136 0.000 2.145 8 Y HA -0.278 4.272 4.550 -0.000 0.000 0.286 8 Y C 2.486 178.322 175.900 -0.108 0.000 1.145 8 Y CA 1.764 59.804 58.100 -0.100 0.000 1.148 8 Y CB -0.259 38.154 38.460 -0.079 0.000 0.981 8 Y HN 0.217 nan 8.280 nan 0.000 0.507 9 N N 0.484 119.093 118.700 -0.152 0.000 2.166 9 N HA -0.184 4.555 4.740 -0.000 0.000 0.186 9 N C 1.971 177.348 175.510 -0.222 0.000 1.019 9 N CA 1.895 54.802 53.050 -0.238 0.000 0.856 9 N CB -0.450 37.906 38.487 -0.218 0.000 0.993 9 N HN 0.465 nan 8.380 nan 0.000 0.426 10 I N 0.639 121.095 120.570 -0.190 0.000 2.233 10 I HA -0.179 3.991 4.170 -0.000 0.000 0.243 10 I C 2.612 178.659 176.117 -0.117 0.000 1.093 10 I CA 0.704 61.929 61.300 -0.124 0.000 1.380 10 I CB -0.110 37.828 38.000 -0.103 0.000 1.067 10 I HN 0.070 nan 8.210 nan 0.000 0.413 11 R N 0.655 121.070 120.500 -0.142 0.000 2.091 11 R HA -0.196 4.144 4.340 -0.000 0.000 0.238 11 R C 2.236 178.438 176.300 -0.163 0.000 1.136 11 R CA 1.385 57.410 56.100 -0.126 0.000 0.959 11 R CB -0.020 30.215 30.300 -0.109 0.000 0.856 11 R HN 0.343 nan 8.270 nan 0.000 0.437 12 Q N -0.796 118.836 119.800 -0.279 0.000 2.364 12 Q HA -0.074 4.266 4.340 -0.000 0.000 0.207 12 Q C 1.403 177.310 176.000 -0.155 0.000 0.970 12 Q CA 1.824 57.466 55.803 -0.268 0.000 0.888 12 Q CB 0.559 29.029 28.738 -0.446 0.000 0.951 12 Q HN 0.584 nan 8.270 nan 0.000 0.469 13 T N -4.457 110.025 114.554 -0.120 0.000 3.046 13 T HA 0.078 4.428 4.350 -0.000 0.000 0.270 13 T C 0.709 175.392 174.700 -0.030 0.000 0.920 13 T CA 0.154 62.212 62.100 -0.070 0.000 0.874 13 T CB 0.001 68.827 68.868 -0.071 0.000 1.214 13 T HN 0.128 nan 8.240 nan 0.000 0.536 14 S N 2.387 118.076 115.700 -0.019 0.000 2.549 14 S HA 0.412 4.882 4.470 -0.000 0.000 0.279 14 S C -0.011 174.608 174.600 0.032 0.000 1.321 14 S CA -0.794 57.422 58.200 0.026 0.000 1.054 14 S CB 0.331 63.560 63.200 0.048 0.000 0.899 14 S HN 0.376 nan 8.310 nan 0.000 0.497 15 R N 3.467 123.999 120.500 0.053 0.000 2.346 15 R HA 0.254 4.593 4.340 -0.000 0.000 0.309 15 R C -2.001 174.369 176.300 0.117 0.000 1.119 15 R CA -1.986 54.147 56.100 0.055 0.000 1.112 15 R CB 0.884 31.201 30.300 0.029 0.000 1.132 15 R HN 0.606 nan 8.270 nan 0.000 0.538 16 P HA -0.156 nan 4.420 nan 0.000 0.222 16 P C 0.428 177.873 177.300 0.242 0.000 1.147 16 P CA 1.191 64.397 63.100 0.177 0.000 0.790 16 P CB 0.286 32.036 31.700 0.083 0.000 0.780 17 D N -0.722 119.789 120.400 0.185 0.000 2.339 17 D HA 0.011 4.651 4.640 -0.000 0.000 0.217 17 D C 0.249 176.689 176.300 0.232 0.000 1.050 17 D CA -0.077 54.050 54.000 0.212 0.000 0.856 17 D CB -0.423 40.448 40.800 0.119 0.000 0.922 17 D HN -0.003 nan 8.370 nan 0.000 0.518 18 V N 2.205 122.212 119.914 0.155 0.000 2.328 18 V HA 0.230 4.350 4.120 -0.000 0.000 0.278 18 V C 0.475 176.343 176.094 -0.377 0.000 1.021 18 V CA -1.166 61.114 62.300 -0.034 0.000 0.838 18 V CB 1.624 33.423 31.823 -0.040 0.000 0.999 18 V HN 0.164 nan 8.190 nan 0.000 0.447 19 I N 8.156 128.370 120.570 -0.593 0.000 2.668 19 I HA 0.194 4.363 4.170 -0.000 0.000 0.285 19 I C -1.362 174.243 176.117 -0.854 0.000 1.168 19 I CA -1.351 59.153 61.300 -1.327 0.000 1.424 19 I CB 1.495 38.948 38.000 -0.911 0.000 1.377 19 I HN 0.488 nan 8.210 nan 0.000 0.560 20 P HA 0.067 nan 4.420 nan 0.000 0.228 20 P C -0.111 177.009 177.300 -0.301 0.000 1.748 20 P CA -0.155 62.700 63.100 -0.408 0.000 0.909 20 P CB -0.491 31.068 31.700 -0.236 0.000 1.882 21 T N 1.243 115.612 114.554 -0.308 0.000 2.930 21 T HA 0.102 4.452 4.350 -0.000 0.000 0.306 21 T C 0.119 174.744 174.700 -0.125 0.000 1.045 21 T CA 0.469 62.446 62.100 -0.205 0.000 1.134 21 T CB 0.335 69.087 68.868 -0.193 0.000 0.961 21 T HN 0.257 nan 8.240 nan 0.000 0.545 22 Q N 1.552 121.300 119.800 -0.086 0.000 2.356 22 Q HA 0.363 4.703 4.340 -0.000 0.000 0.270 22 Q C -0.447 175.527 176.000 -0.043 0.000 1.058 22 Q CA -1.161 54.608 55.803 -0.057 0.000 0.802 22 Q CB 1.668 30.381 28.738 -0.041 0.000 1.303 22 Q HN 0.694 nan 8.270 nan 0.000 0.444 23 R N 1.218 121.698 120.500 -0.034 0.000 2.828 23 R HA -0.261 4.079 4.340 -0.000 0.000 0.233 23 R C -0.499 175.787 176.300 -0.025 0.000 0.821 23 R CA 1.069 57.154 56.100 -0.025 0.000 0.563 23 R CB -2.202 28.088 30.300 -0.018 0.000 1.117 23 R HN 0.860 nan 8.270 nan 0.000 0.508 24 D N -1.054 119.328 120.400 -0.030 0.000 2.811 24 D HA -0.224 4.416 4.640 -0.000 0.000 0.231 24 D C -0.854 175.431 176.300 -0.025 0.000 1.157 24 D CA 1.513 55.498 54.000 -0.025 0.000 0.716 24 D CB -0.158 40.636 40.800 -0.011 0.000 1.077 24 D HN 0.762 nan 8.370 nan 0.000 0.428 25 R N 0.176 120.654 120.500 -0.037 0.000 2.670 25 R HA 0.538 4.878 4.340 -0.000 0.000 0.289 25 R C -2.278 173.992 176.300 -0.050 0.000 0.965 25 R CA -1.774 54.307 56.100 -0.032 0.000 0.899 25 R CB 1.775 32.061 30.300 -0.023 0.000 1.173 25 R HN 0.040 nan 8.270 nan 0.000 0.456 26 P HA 0.019 nan 4.420 nan 0.000 0.271 26 P C -0.216 177.056 177.300 -0.047 0.000 1.216 26 P CA -0.242 62.826 63.100 -0.053 0.000 0.776 26 P CB 0.665 32.351 31.700 -0.023 0.000 0.881 27 V N 2.804 122.669 119.914 -0.081 0.000 2.450 27 V HA 0.128 4.248 4.120 -0.000 0.000 0.281 27 V C 1.154 177.279 176.094 0.051 0.000 1.019 27 V CA -0.039 62.240 62.300 -0.035 0.000 1.062 27 V CB -0.272 31.473 31.823 -0.130 0.000 0.979 27 V HN 0.686 nan 8.190 nan 0.000 0.477 28 A N 6.344 129.216 122.820 0.088 0.000 2.395 28 A HA 0.517 4.837 4.320 -0.000 0.000 0.286 28 A C -0.210 177.487 177.584 0.188 0.000 1.193 28 A CA -0.185 51.920 52.037 0.114 0.000 0.852 28 A CB -0.002 19.053 19.000 0.092 0.000 1.118 28 A HN 0.666 nan 8.150 nan 0.000 0.524 29 V N 3.430 123.454 119.914 0.183 0.000 2.370 29 V HA 0.346 4.466 4.120 -0.000 0.000 0.283 29 V C 0.307 176.515 176.094 0.191 0.000 1.023 29 V CA -0.363 62.080 62.300 0.238 0.000 0.857 29 V CB 1.572 33.511 31.823 0.192 0.000 0.985 29 V HN 0.854 nan 8.190 nan 0.000 0.443 30 S N 4.004 119.828 115.700 0.207 0.000 2.480 30 S HA 0.748 5.218 4.470 -0.000 0.000 0.286 30 S C -0.316 174.379 174.600 0.158 0.000 1.180 30 S CA -0.576 57.716 58.200 0.152 0.000 1.075 30 S CB 1.631 64.907 63.200 0.128 0.000 0.996 30 S HN 0.515 nan 8.310 nan 0.000 0.487 31 V N 1.643 121.628 119.914 0.118 0.000 2.789 31 V HA 0.876 4.996 4.120 -0.000 0.000 0.311 31 V C -0.254 175.879 176.094 0.065 0.000 1.073 31 V CA -0.703 61.658 62.300 0.102 0.000 0.921 31 V CB 1.914 33.790 31.823 0.089 0.000 1.009 31 V HN 0.807 nan 8.190 nan 0.000 0.426 32 S N 3.482 119.214 115.700 0.053 0.000 2.562 32 S HA 0.682 5.152 4.470 -0.000 0.000 0.274 32 S C -1.511 173.082 174.600 -0.011 0.000 1.160 32 S CA -0.569 57.646 58.200 0.024 0.000 0.933 32 S CB 1.087 64.322 63.200 0.058 0.000 1.100 32 S HN 0.661 nan 8.310 nan 0.000 0.468 33 L N 4.837 125.982 121.223 -0.131 0.000 2.272 33 L HA 0.590 4.930 4.340 -0.000 0.000 0.289 33 L C -0.185 176.475 176.870 -0.349 0.000 1.032 33 L CA -0.861 53.783 54.840 -0.327 0.000 0.810 33 L CB 1.342 42.929 42.059 -0.786 0.000 1.205 33 L HN 0.483 nan 8.230 nan 0.000 0.422 34 K N 4.404 124.700 120.400 -0.173 0.000 2.316 34 K HA 0.406 4.726 4.320 -0.000 0.000 0.267 34 K C -0.765 175.708 176.600 -0.210 0.000 1.025 34 K CA -0.443 55.788 56.287 -0.092 0.000 0.896 34 K CB 1.145 33.719 32.500 0.123 0.000 1.124 34 K HN 0.218 nan 8.250 nan 0.000 0.451 35 F N 2.943 122.927 119.950 0.056 0.000 2.456 35 F HA 0.072 4.599 4.527 -0.000 0.000 0.358 35 F C 1.709 177.603 175.800 0.156 0.000 1.095 35 F CA -0.315 57.766 58.000 0.134 0.000 1.216 35 F CB 0.457 39.516 39.000 0.099 0.000 1.125 35 F HN 0.351 nan 8.300 nan 0.000 0.549 36 I N 0.946 121.638 120.570 0.203 0.000 3.300 36 I HA 0.124 4.294 4.170 -0.000 0.000 0.279 36 I C 0.453 176.432 176.117 -0.230 0.000 1.172 36 I CA 0.670 61.927 61.300 -0.071 0.000 1.431 36 I CB -0.478 37.373 38.000 -0.248 0.000 1.240 36 I HN 0.474 nan 8.210 nan 0.000 0.453 37 N N 0.212 118.900 118.700 -0.020 0.000 2.484 37 N HA 0.478 5.218 4.740 -0.000 0.000 0.269 37 N C -1.502 174.111 175.510 0.171 0.000 1.237 37 N CA -0.348 52.616 53.050 -0.144 0.000 0.838 37 N CB 3.142 41.556 38.487 -0.122 0.000 1.593 37 N HN -0.146 nan 8.380 nan 0.000 0.485 38 I N 2.893 123.571 120.570 0.179 0.000 2.410 38 I HA 0.292 4.461 4.170 -0.000 0.000 0.286 38 I C 1.074 177.248 176.117 0.097 0.000 1.009 38 I CA -0.317 61.003 61.300 0.034 0.000 1.111 38 I CB 1.708 39.550 38.000 -0.263 0.000 1.262 38 I HN 0.431 nan 8.210 nan 0.000 0.443 39 L N 4.374 125.637 121.223 0.067 0.000 2.408 39 L HA 0.359 4.699 4.340 -0.000 0.000 0.215 39 L C 0.649 177.615 176.870 0.159 0.000 1.081 39 L CA 0.520 55.434 54.840 0.123 0.000 0.840 39 L CB 0.251 42.355 42.059 0.075 0.000 1.002 39 L HN 0.582 nan 8.230 nan 0.000 0.468 40 E N -0.222 120.033 120.200 0.092 0.000 2.354 40 E HA 0.499 4.849 4.350 -0.000 0.000 0.283 40 E C -1.834 174.793 176.600 0.045 0.000 0.938 40 E CA -0.350 56.120 56.400 0.117 0.000 0.777 40 E CB 2.960 32.712 29.700 0.087 0.000 1.222 40 E HN -0.259 nan 8.360 nan 0.000 0.423 41 V N 3.579 123.563 119.914 0.117 0.000 2.888 41 V HA 0.498 4.618 4.120 -0.000 0.000 0.309 41 V C -1.038 175.141 176.094 0.141 0.000 1.114 41 V CA -0.848 61.511 62.300 0.100 0.000 0.940 41 V CB 2.236 34.113 31.823 0.090 0.000 1.021 41 V HN 0.644 nan 8.190 nan 0.000 0.426 42 N N 2.691 121.456 118.700 0.110 0.000 2.549 42 N HA 0.282 5.022 4.740 -0.000 0.000 0.281 42 N C 0.356 175.914 175.510 0.081 0.000 1.084 42 N CA -0.307 52.798 53.050 0.092 0.000 0.862 42 N CB 2.353 40.883 38.487 0.072 0.000 1.333 42 N HN 0.821 nan 8.380 nan 0.000 0.523 43 E N 3.239 123.484 120.200 0.076 0.000 2.285 43 E HA 0.000 4.350 4.350 -0.000 0.000 0.194 43 E C 1.340 177.966 176.600 0.043 0.000 0.997 43 E CA 0.486 56.920 56.400 0.056 0.000 0.845 43 E CB 0.375 30.103 29.700 0.048 0.000 0.782 43 E HN 0.570 nan 8.360 nan 0.000 0.491 44 I N 0.839 121.436 120.570 0.044 0.000 2.193 44 I HA -0.179 3.991 4.170 -0.000 0.000 0.240 44 I C 2.622 178.761 176.117 0.036 0.000 1.084 44 I CA 1.620 62.941 61.300 0.035 0.000 1.365 44 I CB -1.553 36.466 38.000 0.033 0.000 1.064 44 I HN 0.195 nan 8.210 nan 0.000 0.410 45 T N -2.442 112.137 114.554 0.042 0.000 3.081 45 T HA 0.053 4.403 4.350 -0.000 0.000 0.255 45 T C 0.797 175.526 174.700 0.048 0.000 1.113 45 T CA -0.027 62.097 62.100 0.041 0.000 1.082 45 T CB -0.266 68.626 68.868 0.040 0.000 0.939 45 T HN 0.235 nan 8.240 nan 0.000 0.506 46 N N 2.080 120.812 118.700 0.054 0.000 2.746 46 N HA -0.121 4.618 4.740 -0.000 0.000 0.250 46 N C -1.033 174.524 175.510 0.079 0.000 1.055 46 N CA 0.780 53.868 53.050 0.064 0.000 0.699 46 N CB -1.175 37.345 38.487 0.055 0.000 0.919 46 N HN 0.767 nan 8.380 nan 0.000 0.548 47 E N -0.708 119.540 120.200 0.081 0.000 2.293 47 E HA 0.681 5.031 4.350 -0.000 0.000 0.270 47 E C -0.312 176.341 176.600 0.088 0.000 0.879 47 E CA -1.030 55.421 56.400 0.085 0.000 0.756 47 E CB 2.490 32.225 29.700 0.060 0.000 1.208 47 E HN 0.124 nan 8.360 nan 0.000 0.428 48 V N -1.005 118.969 119.914 0.101 0.000 2.841 48 V HA 0.598 4.718 4.120 -0.000 0.000 0.310 48 V C -1.185 174.957 176.094 0.081 0.000 1.090 48 V CA -0.894 61.446 62.300 0.067 0.000 0.930 48 V CB 2.133 33.970 31.823 0.022 0.000 1.014 48 V HN 0.606 nan 8.190 nan 0.000 0.425 49 D N 2.273 122.696 120.400 0.038 0.000 2.344 49 D HA 0.730 5.369 4.640 -0.000 0.000 0.239 49 D C -0.894 175.454 176.300 0.080 0.000 1.064 49 D CA -0.023 54.005 54.000 0.047 0.000 0.829 49 D CB 1.872 42.688 40.800 0.027 0.000 1.129 49 D HN 0.632 nan 8.370 nan 0.000 0.506 50 V N 2.990 123.015 119.914 0.184 0.000 3.007 50 V HA 0.485 4.605 4.120 -0.000 0.000 0.311 50 V C -0.344 175.925 176.094 0.292 0.000 1.120 50 V CA -0.900 61.572 62.300 0.287 0.000 0.980 50 V CB 2.372 34.483 31.823 0.481 0.000 1.033 50 V HN 0.346 nan 8.190 nan 0.000 0.429 51 V N 4.381 124.446 119.914 0.252 0.000 2.409 51 V HA 0.682 4.802 4.120 -0.000 0.000 0.291 51 V C -0.752 175.449 176.094 0.177 0.000 1.020 51 V CA -0.440 61.906 62.300 0.077 0.000 0.848 51 V CB 1.109 32.947 31.823 0.025 0.000 0.990 51 V HN 0.782 nan 8.190 nan 0.000 0.430 52 F N 1.657 121.649 119.950 0.070 0.000 2.599 52 F HA 0.802 5.329 4.527 -0.000 0.000 0.311 52 F C -1.371 174.476 175.800 0.078 0.000 1.076 52 F CA -1.542 56.406 58.000 -0.086 0.000 0.937 52 F CB 1.241 40.043 39.000 -0.330 0.000 1.282 52 F HN 0.300 nan 8.300 nan 0.000 0.460 53 W N 2.359 123.686 121.300 0.045 0.000 2.335 53 W HA 0.398 5.058 4.660 -0.000 0.000 0.306 53 W C -0.096 176.467 176.519 0.074 0.000 1.216 53 W CA -0.942 56.390 57.345 -0.021 0.000 1.237 53 W CB 0.970 30.398 29.460 -0.054 0.000 1.243 53 W HN 0.695 nan 8.180 nan 0.000 0.493 54 Q N 3.049 123.013 119.800 0.274 0.000 2.566 54 Q HA 0.070 4.410 4.340 -0.000 0.000 0.221 54 Q C 0.156 176.210 176.000 0.091 0.000 1.195 54 Q CA -0.204 55.732 55.803 0.220 0.000 0.967 54 Q CB 0.405 29.299 28.738 0.259 0.000 1.337 54 Q HN 0.470 nan 8.270 nan 0.000 0.553 55 Q N 2.497 122.366 119.800 0.114 0.000 2.286 55 Q HA 0.096 4.436 4.340 -0.000 0.000 0.265 55 Q C -1.140 174.932 176.000 0.120 0.000 1.080 55 Q CA 0.467 56.327 55.803 0.094 0.000 0.906 55 Q CB 0.590 29.399 28.738 0.117 0.000 1.227 55 Q HN 0.426 nan 8.270 nan 0.000 0.409 56 T N 3.429 118.077 114.554 0.156 0.000 2.841 56 T HA 0.449 4.799 4.350 -0.000 0.000 0.285 56 T C -0.775 174.137 174.700 0.354 0.000 0.991 56 T CA -0.536 61.736 62.100 0.287 0.000 0.966 56 T CB 1.866 70.959 68.868 0.375 0.000 0.962 56 T HN 0.433 nan 8.240 nan 0.000 0.438 57 T N 3.302 118.086 114.554 0.383 0.000 2.912 57 T HA 0.750 5.100 4.350 -0.000 0.000 0.299 57 T C -1.737 173.225 174.700 0.435 0.000 1.052 57 T CA -0.709 61.531 62.100 0.233 0.000 0.996 57 T CB 0.949 69.887 68.868 0.117 0.000 1.070 57 T HN 0.776 nan 8.240 nan 0.000 0.465 58 W N 1.369 122.737 121.300 0.114 0.000 2.926 58 W HA 0.713 5.372 4.660 -0.000 0.000 0.361 58 W C -1.503 175.077 176.519 0.102 0.000 1.195 58 W CA -0.954 56.466 57.345 0.125 0.000 1.177 58 W CB 0.442 30.027 29.460 0.208 0.000 1.453 58 W HN 0.602 nan 8.180 nan 0.000 0.571 59 S N 1.366 117.209 115.700 0.238 0.000 2.454 59 S HA 0.479 4.949 4.470 -0.000 0.000 0.306 59 S C -1.613 173.118 174.600 0.219 0.000 1.100 59 S CA -0.376 57.878 58.200 0.091 0.000 1.087 59 S CB 1.240 64.480 63.200 0.066 0.000 1.019 59 S HN 0.557 nan 8.310 nan 0.000 0.480 60 D N 3.004 123.480 120.400 0.125 0.000 2.389 60 D HA 0.334 4.974 4.640 -0.000 0.000 0.256 60 D C 0.919 177.259 176.300 0.065 0.000 1.239 60 D CA -0.521 53.570 54.000 0.152 0.000 0.925 60 D CB 0.849 41.821 40.800 0.286 0.000 1.145 60 D HN 0.588 nan 8.370 nan 0.000 0.542 61 R N 0.995 121.514 120.500 0.032 0.000 2.237 61 R HA -0.051 4.289 4.340 -0.000 0.000 0.219 61 R C 1.677 177.991 176.300 0.022 0.000 1.080 61 R CA 1.115 57.221 56.100 0.011 0.000 0.995 61 R CB -0.499 29.799 30.300 -0.004 0.000 0.875 61 R HN 0.485 nan 8.270 nan 0.000 0.462 62 T N -1.180 113.392 114.554 0.030 0.000 3.007 62 T HA -0.009 4.341 4.350 -0.000 0.000 0.270 62 T C 1.876 176.612 174.700 0.061 0.000 1.107 62 T CA 0.701 62.821 62.100 0.034 0.000 1.118 62 T CB -0.158 68.723 68.868 0.022 0.000 0.889 62 T HN 0.164 nan 8.240 nan 0.000 0.506 63 L N 0.464 121.739 121.223 0.088 0.000 2.446 63 L HA 0.393 4.733 4.340 -0.000 0.000 0.219 63 L C 1.840 178.849 176.870 0.233 0.000 1.116 63 L CA -0.174 54.752 54.840 0.143 0.000 0.844 63 L CB -0.642 41.510 42.059 0.154 0.000 0.970 63 L HN 0.310 nan 8.230 nan 0.000 0.457 64 A N 0.627 123.521 122.820 0.123 0.000 2.483 64 A HA 0.241 4.561 4.320 -0.000 0.000 0.238 64 A C -0.792 176.904 177.584 0.186 0.000 1.070 64 A CA 0.009 52.073 52.037 0.044 0.000 0.770 64 A CB -0.130 18.842 19.000 -0.046 0.000 1.008 64 A HN 0.408 nan 8.150 nan 0.000 0.497 65 W N 1.248 122.527 121.300 -0.034 0.000 3.118 65 W HA 0.555 5.215 4.660 -0.000 0.000 0.328 65 W C -0.800 175.762 176.519 0.073 0.000 1.239 65 W CA -1.092 56.233 57.345 -0.034 0.000 1.176 65 W CB 0.951 30.305 29.460 -0.178 0.000 1.433 65 W HN 0.528 nan 8.180 nan 0.000 0.562 66 N N 1.469 120.388 118.700 0.365 0.000 2.405 66 N HA 0.104 4.844 4.740 -0.000 0.000 0.260 66 N C 0.324 176.084 175.510 0.416 0.000 1.152 66 N CA 0.536 53.756 53.050 0.283 0.000 0.948 66 N CB 1.145 39.821 38.487 0.316 0.000 1.111 66 N HN 0.573 nan 8.380 nan 0.000 0.485 67 S N 0.864 116.654 115.700 0.149 0.000 2.575 67 S HA -0.020 4.450 4.470 -0.000 0.000 0.237 67 S C 1.595 176.281 174.600 0.144 0.000 0.975 67 S CA -0.063 58.281 58.200 0.240 0.000 0.960 67 S CB -0.280 62.947 63.200 0.046 0.000 0.822 67 S HN 0.503 nan 8.310 nan 0.000 0.472 68 S N 1.510 117.277 115.700 0.112 0.000 2.440 68 S HA -0.153 4.317 4.470 -0.000 0.000 0.238 68 S C 0.781 175.289 174.600 -0.154 0.000 1.010 68 S CA 1.005 59.203 58.200 -0.003 0.000 0.972 68 S CB -0.566 62.656 63.200 0.037 0.000 0.774 68 S HN 0.759 nan 8.310 nan 0.000 0.501 69 H N 0.099 119.201 119.070 0.053 0.000 2.665 69 H HA 0.566 5.122 4.556 -0.000 0.000 0.248 69 H C -0.580 174.788 175.328 0.067 0.000 1.175 69 H CA -0.147 55.918 56.048 0.028 0.000 0.952 69 H CB 0.854 30.599 29.762 -0.029 0.000 1.883 69 H HN 0.228 nan 8.280 nan 0.000 0.623 70 S N 0.263 116.091 115.700 0.214 0.000 2.618 70 S HA 0.390 4.860 4.470 -0.000 0.000 0.277 70 S C -2.711 172.054 174.600 0.275 0.000 1.138 70 S CA -1.406 56.962 58.200 0.279 0.000 0.844 70 S CB 2.083 65.570 63.200 0.478 0.000 1.127 70 S HN -0.060 nan 8.310 nan 0.000 0.474 71 P HA 0.076 nan 4.420 nan 0.000 0.265 71 P C -0.030 177.515 177.300 0.408 0.000 1.187 71 P CA 0.221 63.468 63.100 0.246 0.000 0.766 71 P CB 0.310 32.121 31.700 0.184 0.000 0.820 72 D N 1.716 122.280 120.400 0.273 0.000 2.369 72 D HA -0.000 4.640 4.640 -0.000 0.000 0.211 72 D C -0.094 176.338 176.300 0.219 0.000 1.077 72 D CA 0.425 54.543 54.000 0.197 0.000 0.842 72 D CB 0.463 41.271 40.800 0.014 0.000 0.947 72 D HN 0.402 nan 8.370 nan 0.000 0.509 73 Q N 0.071 120.069 119.800 0.329 0.000 2.340 73 Q HA 0.504 4.844 4.340 -0.000 0.000 0.276 73 Q C -1.182 174.965 176.000 0.245 0.000 1.048 73 Q CA -0.996 54.974 55.803 0.277 0.000 0.832 73 Q CB 3.305 32.113 28.738 0.117 0.000 1.373 73 Q HN 0.098 nan 8.270 nan 0.000 0.409 74 V N -1.838 118.202 119.914 0.210 0.000 3.130 74 V HA 0.727 4.847 4.120 -0.000 0.000 0.310 74 V C -0.581 175.540 176.094 0.046 0.000 1.158 74 V CA -0.831 61.512 62.300 0.073 0.000 1.029 74 V CB 2.165 33.970 31.823 -0.031 0.000 1.057 74 V HN 0.672 nan 8.190 nan 0.000 0.436 75 S N 1.240 116.948 115.700 0.013 0.000 2.499 75 S HA 0.777 5.247 4.470 -0.000 0.000 0.279 75 S C -0.381 174.213 174.600 -0.010 0.000 1.219 75 S CA -0.485 57.718 58.200 0.004 0.000 1.062 75 S CB 1.251 64.450 63.200 -0.002 0.000 0.978 75 S HN 0.821 nan 8.310 nan 0.000 0.489 76 V N 5.065 124.974 119.914 -0.010 0.000 2.588 76 V HA 0.409 4.529 4.120 -0.000 0.000 0.304 76 V C -2.512 173.563 176.094 -0.032 0.000 1.042 76 V CA -2.418 59.869 62.300 -0.021 0.000 0.877 76 V CB 1.701 33.516 31.823 -0.013 0.000 0.996 76 V HN 0.587 nan 8.190 nan 0.000 0.425 77 P HA 0.153 nan 4.420 nan 0.000 0.265 77 P C 1.182 178.434 177.300 -0.079 0.000 1.193 77 P CA 0.022 63.093 63.100 -0.050 0.000 0.765 77 P CB 0.431 32.108 31.700 -0.038 0.000 0.823 78 I N 1.073 121.556 120.570 -0.145 0.000 2.567 78 I HA -0.216 3.954 4.170 -0.000 0.000 0.257 78 I C 1.623 177.666 176.117 -0.122 0.000 1.184 78 I CA 1.769 62.945 61.300 -0.206 0.000 1.451 78 I CB -0.833 36.895 38.000 -0.453 0.000 1.089 78 I HN 0.232 nan 8.210 nan 0.000 0.441 79 S N 0.343 115.991 115.700 -0.087 0.000 2.474 79 S HA -0.054 4.416 4.470 -0.000 0.000 0.235 79 S C 1.768 176.350 174.600 -0.030 0.000 0.997 79 S CA 1.150 59.317 58.200 -0.055 0.000 0.949 79 S CB -0.584 62.590 63.200 -0.043 0.000 0.766 79 S HN 0.531 nan 8.310 nan 0.000 0.517 80 S N 0.790 116.474 115.700 -0.026 0.000 2.575 80 S HA 0.454 4.924 4.470 -0.000 0.000 0.215 80 S C 0.191 174.808 174.600 0.028 0.000 0.966 80 S CA -0.257 57.938 58.200 -0.008 0.000 0.911 80 S CB -0.191 62.997 63.200 -0.020 0.000 0.780 80 S HN 0.437 nan 8.310 nan 0.000 0.514 81 L N -0.102 121.147 121.223 0.044 0.000 2.354 81 L HA 0.524 4.864 4.340 -0.000 0.000 0.264 81 L C -0.730 176.244 176.870 0.174 0.000 1.008 81 L CA -1.014 53.907 54.840 0.135 0.000 0.819 81 L CB 1.406 43.562 42.059 0.161 0.000 1.339 81 L HN 0.320 nan 8.230 nan 0.000 0.420 82 W N 2.685 124.034 121.300 0.081 0.000 2.216 82 W HA 0.469 5.129 4.660 -0.000 0.000 0.326 82 W C -1.061 175.461 176.519 0.006 0.000 1.319 82 W CA 0.079 57.440 57.345 0.026 0.000 1.213 82 W CB 0.748 30.211 29.460 0.005 0.000 1.171 82 W HN 0.079 nan 8.180 nan 0.000 0.557 83 V N 8.580 127.877 119.914 -1.029 0.000 2.735 83 V HA 0.381 4.501 4.120 -0.000 0.000 0.310 83 V C -1.827 173.091 176.094 -1.960 0.000 1.061 83 V CA -2.189 59.366 62.300 -1.242 0.000 0.913 83 V CB 1.990 33.473 31.823 -0.567 0.000 1.005 83 V HN 0.463 nan 8.190 nan 0.000 0.428 84 P HA 0.140 nan 4.420 nan 0.000 0.268 84 P C -0.642 176.345 177.300 -0.521 0.000 1.205 84 P CA -0.113 62.298 63.100 -1.147 0.000 0.771 84 P CB 0.369 31.691 31.700 -0.630 0.000 0.858 85 D N 3.311 123.591 120.400 -0.201 0.000 2.845 85 D HA 0.069 4.709 4.640 -0.000 0.000 0.235 85 D C -0.050 176.287 176.300 0.063 0.000 1.158 85 D CA -0.104 53.871 54.000 -0.040 0.000 0.990 85 D CB -0.655 40.203 40.800 0.097 0.000 1.094 85 D HN 0.248 nan 8.370 nan 0.000 0.486 86 L N 0.514 121.749 121.223 0.021 0.000 2.426 86 L HA 0.478 4.818 4.340 -0.000 0.000 0.271 86 L C 0.595 177.516 176.870 0.086 0.000 1.169 86 L CA -0.372 54.528 54.840 0.099 0.000 0.836 86 L CB 0.908 43.021 42.059 0.090 0.000 1.112 86 L HN 0.303 nan 8.230 nan 0.000 0.465 87 A N 2.386 125.293 122.820 0.145 0.000 2.515 87 A HA 0.804 5.123 4.320 -0.000 0.000 0.298 87 A C -0.675 177.022 177.584 0.188 0.000 1.059 87 A CA -0.579 51.484 52.037 0.043 0.000 0.698 87 A CB 1.623 20.476 19.000 -0.246 0.000 1.289 87 A HN 0.728 nan 8.150 nan 0.000 0.404 88 A N 0.749 123.679 122.820 0.183 0.000 2.302 88 A HA 0.533 4.853 4.320 -0.000 0.000 0.295 88 A C 0.045 177.808 177.584 0.298 0.000 1.235 88 A CA -0.255 51.970 52.037 0.313 0.000 0.876 88 A CB -0.394 18.897 19.000 0.485 0.000 1.133 88 A HN 0.831 nan 8.150 nan 0.000 0.533 89 Y N 1.989 122.401 120.300 0.186 0.000 2.352 89 Y HA -0.144 4.406 4.550 -0.000 0.000 0.292 89 Y C 1.994 177.998 175.900 0.174 0.000 1.136 89 Y CA 1.944 60.166 58.100 0.205 0.000 1.227 89 Y CB 0.049 38.640 38.460 0.218 0.000 0.991 89 Y HN 0.832 nan 8.280 nan 0.000 0.545 90 N N -0.100 118.814 118.700 0.357 0.000 2.238 90 N HA 0.206 4.946 4.740 -0.000 0.000 0.222 90 N C 0.068 175.794 175.510 0.361 0.000 1.133 90 N CA 0.302 53.532 53.050 0.300 0.000 0.854 90 N CB -0.169 38.465 38.487 0.246 0.000 1.041 90 N HN 0.034 nan 8.380 nan 0.000 0.510 91 A N 1.332 124.345 122.820 0.322 0.000 2.477 91 A HA 0.365 4.685 4.320 -0.000 0.000 0.246 91 A C 1.147 178.702 177.584 -0.048 0.000 1.078 91 A CA -0.476 51.584 52.037 0.037 0.000 0.770 91 A CB -0.177 18.802 19.000 -0.035 0.000 1.011 91 A HN 0.517 nan 8.150 nan 0.000 0.494 92 I N 0.312 120.806 120.570 -0.127 0.000 4.081 92 I HA 0.293 4.463 4.170 -0.000 0.000 0.333 92 I C 0.368 176.416 176.117 -0.115 0.000 1.413 92 I CA 0.196 61.447 61.300 -0.082 0.000 1.110 92 I CB -0.077 37.903 38.000 -0.034 0.000 1.082 92 I HN 0.447 nan 8.210 nan 0.000 0.402 93 S N 0.899 116.495 115.700 -0.173 0.000 2.595 93 S HA 0.522 4.992 4.470 -0.000 0.000 0.281 93 S C -0.511 173.995 174.600 -0.157 0.000 1.117 93 S CA -0.896 57.215 58.200 -0.148 0.000 0.873 93 S CB 1.913 65.026 63.200 -0.145 0.000 1.108 93 S HN 0.379 nan 8.310 nan 0.000 0.477 94 K N 0.602 120.927 120.400 -0.125 0.000 2.295 94 K HA 0.435 4.755 4.320 -0.000 0.000 0.270 94 K C -2.604 173.931 176.600 -0.108 0.000 1.011 94 K CA -1.338 54.878 56.287 -0.119 0.000 0.953 94 K CB -0.263 32.174 32.500 -0.104 0.000 0.956 94 K HN 0.371 nan 8.250 nan 0.000 0.477 95 P HA -0.006 nan 4.420 nan 0.000 0.271 95 P C -1.131 176.123 177.300 -0.077 0.000 1.233 95 P CA 0.151 63.210 63.100 -0.067 0.000 0.764 95 P CB 0.691 32.383 31.700 -0.013 0.000 0.825 96 E N 3.014 123.158 120.200 -0.095 0.000 2.044 96 E HA 0.237 4.587 4.350 -0.000 0.000 0.282 96 E C -0.695 175.848 176.600 -0.096 0.000 1.031 96 E CA -0.723 55.627 56.400 -0.084 0.000 0.824 96 E CB 0.531 30.183 29.700 -0.080 0.000 1.076 96 E HN 0.162 nan 8.360 nan 0.000 0.395 97 V N 7.061 126.933 119.914 -0.069 0.000 2.455 97 V HA 0.034 4.154 4.120 -0.000 0.000 0.273 97 V C 1.160 177.219 176.094 -0.058 0.000 1.045 97 V CA 0.038 62.299 62.300 -0.066 0.000 0.976 97 V CB 0.984 32.795 31.823 -0.019 0.000 0.993 97 V HN 0.797 nan 8.190 nan 0.000 0.475 98 L N 3.743 124.924 121.223 -0.071 0.000 2.529 98 L HA 0.150 4.490 4.340 -0.000 0.000 0.223 98 L C 1.062 177.903 176.870 -0.049 0.000 1.113 98 L CA 0.321 55.130 54.840 -0.052 0.000 0.861 98 L CB -0.074 41.959 42.059 -0.043 0.000 1.012 98 L HN 0.817 nan 8.230 nan 0.000 0.461 99 T N -3.101 111.415 114.554 -0.063 0.000 2.942 99 T HA 0.545 4.895 4.350 -0.000 0.000 0.289 99 T C -2.617 172.063 174.700 -0.033 0.000 1.044 99 T CA -2.137 59.920 62.100 -0.071 0.000 1.023 99 T CB 1.281 70.066 68.868 -0.138 0.000 1.123 99 T HN -0.268 nan 8.240 nan 0.000 0.512 100 P HA 0.136 nan 4.420 nan 0.000 0.262 100 P C -0.461 176.867 177.300 0.047 0.000 1.182 100 P CA -0.054 63.045 63.100 -0.003 0.000 0.761 100 P CB 0.140 31.830 31.700 -0.017 0.000 0.795 101 Q N 2.328 122.166 119.800 0.063 0.000 3.181 101 Q HA 0.256 4.596 4.340 -0.000 0.000 0.293 101 Q C -0.454 175.582 176.000 0.061 0.000 1.406 101 Q CA -0.003 55.877 55.803 0.130 0.000 1.026 101 Q CB -0.291 28.488 28.738 0.069 0.000 1.630 101 Q HN 0.414 nan 8.270 nan 0.000 0.553 102 L N 0.442 121.737 121.223 0.120 0.000 2.365 102 L HA 0.796 5.135 4.340 -0.000 0.000 0.273 102 L C -0.329 176.615 176.870 0.123 0.000 1.000 102 L CA -1.017 53.853 54.840 0.050 0.000 0.819 102 L CB 1.733 43.807 42.059 0.026 0.000 1.284 102 L HN 0.259 nan 8.230 nan 0.000 0.418 103 A N 2.325 125.167 122.820 0.038 0.000 2.311 103 A HA 0.821 5.141 4.320 -0.000 0.000 0.334 103 A C -0.716 176.885 177.584 0.027 0.000 1.139 103 A CA -0.599 51.487 52.037 0.082 0.000 0.830 103 A CB 1.444 20.446 19.000 0.002 0.000 1.234 103 A HN 0.680 nan 8.150 nan 0.000 0.483 104 R N 0.514 121.019 120.500 0.009 0.000 2.294 104 R HA 0.568 4.908 4.340 -0.000 0.000 0.319 104 R C -1.533 174.749 176.300 -0.030 0.000 0.984 104 R CA -0.071 56.027 56.100 -0.004 0.000 0.861 104 R CB 1.008 31.302 30.300 -0.011 0.000 1.104 104 R HN 0.430 nan 8.270 nan 0.000 0.451 105 V N 5.631 125.562 119.914 0.029 0.000 2.409 105 V HA 0.391 4.511 4.120 -0.000 0.000 0.291 105 V C -0.278 175.894 176.094 0.130 0.000 1.020 105 V CA -0.910 61.423 62.300 0.054 0.000 0.848 105 V CB 1.769 33.672 31.823 0.133 0.000 0.990 105 V HN 0.520 nan 8.190 nan 0.000 0.430 106 V N 3.879 123.783 119.914 -0.018 0.000 2.785 106 V HA 0.190 4.309 4.120 -0.000 0.000 0.300 106 V C 1.627 177.450 176.094 -0.453 0.000 1.062 106 V CA 0.464 62.687 62.300 -0.129 0.000 1.029 106 V CB 1.727 33.466 31.823 -0.140 0.000 1.024 106 V HN 1.072 nan 8.190 nan 0.000 0.477 107 S N 1.432 116.584 115.700 -0.913 0.000 2.465 107 S HA -0.188 4.282 4.470 -0.000 0.000 0.241 107 S C 1.143 175.235 174.600 -0.847 0.000 1.000 107 S CA 1.322 58.468 58.200 -1.756 0.000 0.964 107 S CB -0.517 61.675 63.200 -1.679 0.000 0.763 107 S HN 0.976 nan 8.310 nan 0.000 0.512 108 D N 0.080 120.203 120.400 -0.462 0.000 2.340 108 D HA 0.269 4.909 4.640 -0.000 0.000 0.220 108 D C 1.415 177.609 176.300 -0.177 0.000 1.039 108 D CA 0.606 54.449 54.000 -0.262 0.000 0.866 108 D CB -0.590 40.102 40.800 -0.180 0.000 0.913 108 D HN 0.599 nan 8.370 nan 0.000 0.523 109 G N -0.331 108.358 108.800 -0.184 0.000 2.176 109 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.232 109 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.232 109 G C -0.077 174.757 174.900 -0.110 0.000 0.986 109 G CA -0.241 44.807 45.100 -0.087 0.000 0.643 109 G HN 0.294 nan 8.290 nan 0.000 0.522 110 E N 0.492 120.606 120.200 -0.143 0.000 2.344 110 E HA 0.459 4.809 4.350 -0.000 0.000 0.270 110 E C 0.352 176.797 176.600 -0.257 0.000 1.021 110 E CA 0.005 56.298 56.400 -0.178 0.000 0.887 110 E CB 1.765 31.385 29.700 -0.133 0.000 0.997 110 E HN 0.308 nan 8.360 nan 0.000 0.429 111 V N 3.907 123.533 119.914 -0.481 0.000 2.628 111 V HA 0.373 4.493 4.120 -0.000 0.000 0.306 111 V C -0.414 175.333 176.094 -0.579 0.000 1.045 111 V CA -1.006 60.903 62.300 -0.652 0.000 0.905 111 V CB 1.802 32.873 31.823 -1.253 0.000 0.997 111 V HN 0.429 nan 8.190 nan 0.000 0.436 112 L N 4.912 125.942 121.223 -0.322 0.000 2.372 112 L HA 0.621 4.961 4.340 -0.000 0.000 0.274 112 L C -1.562 175.314 176.870 0.011 0.000 0.988 112 L CA -0.380 54.376 54.840 -0.140 0.000 0.833 112 L CB 1.382 43.400 42.059 -0.068 0.000 1.236 112 L HN 0.655 nan 8.230 nan 0.000 0.410 113 Y N 6.053 126.332 120.300 -0.034 0.000 2.331 113 Y HA 0.655 5.205 4.550 -0.000 0.000 0.334 113 Y C -0.956 174.988 175.900 0.073 0.000 0.960 113 Y CA -1.314 56.824 58.100 0.063 0.000 1.130 113 Y CB 1.815 40.416 38.460 0.234 0.000 1.164 113 Y HN 0.731 nan 8.280 nan 0.000 0.458 114 M N 10.479 129.880 119.600 -0.331 0.000 2.353 114 M HA 0.382 4.862 4.480 -0.000 0.000 0.218 114 M C -2.930 173.091 176.300 -0.464 0.000 1.044 114 M CA -1.702 53.402 55.300 -0.328 0.000 0.615 114 M CB 0.783 33.274 32.600 -0.182 0.000 1.531 114 M HN 0.358 nan 8.290 nan 0.000 0.378 115 P HA 0.154 nan 4.420 nan 0.000 0.278 115 P C -0.680 176.474 177.300 -0.244 0.000 1.238 115 P CA -0.114 62.723 63.100 -0.439 0.000 0.794 115 P CB 1.415 32.836 31.700 -0.465 0.000 0.955 116 S N 2.047 117.631 115.700 -0.195 0.000 2.489 116 S HA 0.432 4.902 4.470 -0.000 0.000 0.277 116 S C -0.136 174.364 174.600 -0.166 0.000 1.230 116 S CA -0.612 57.569 58.200 -0.031 0.000 1.053 116 S CB -0.740 62.485 63.200 0.042 0.000 0.955 116 S HN 0.252 nan 8.310 nan 0.000 0.488 117 I N 4.748 125.092 120.570 -0.377 0.000 2.465 117 I HA 0.461 4.631 4.170 -0.000 0.000 0.291 117 I C 0.135 175.909 176.117 -0.571 0.000 1.014 117 I CA -0.747 60.238 61.300 -0.526 0.000 1.093 117 I CB 1.951 39.532 38.000 -0.699 0.000 1.267 117 I HN 0.510 nan 8.210 nan 0.000 0.431 118 R N 5.834 126.158 120.500 -0.292 0.000 2.294 118 R HA 0.552 4.892 4.340 -0.000 0.000 0.319 118 R C -1.078 175.139 176.300 -0.139 0.000 0.984 118 R CA -0.302 55.690 56.100 -0.179 0.000 0.861 118 R CB 1.423 31.667 30.300 -0.093 0.000 1.104 118 R HN 0.710 nan 8.270 nan 0.000 0.451 119 Q N 3.038 122.795 119.800 -0.070 0.000 2.391 119 Q HA 0.344 4.684 4.340 -0.000 0.000 0.279 119 Q C -1.439 174.360 176.000 -0.335 0.000 1.028 119 Q CA -0.860 54.827 55.803 -0.194 0.000 0.836 119 Q CB 2.074 30.714 28.738 -0.163 0.000 1.414 119 Q HN 0.582 nan 8.270 nan 0.000 0.397 120 R N 1.342 121.559 120.500 -0.471 0.000 2.540 120 R HA 0.659 4.999 4.340 -0.000 0.000 0.287 120 R C -1.136 174.756 176.300 -0.679 0.000 0.980 120 R CA -0.213 55.665 56.100 -0.370 0.000 0.966 120 R CB 1.059 31.256 30.300 -0.173 0.000 1.106 120 R HN 0.340 nan 8.270 nan 0.000 0.480 121 F N -0.740 119.242 119.950 0.054 0.000 2.599 121 F HA 0.323 4.849 4.527 -0.000 0.000 0.311 121 F C 0.143 175.968 175.800 0.042 0.000 1.076 121 F CA -0.849 57.182 58.000 0.052 0.000 0.937 121 F CB 2.274 41.305 39.000 0.052 0.000 1.282 121 F HN 0.299 nan 8.300 nan 0.000 0.460 122 S N 2.135 117.986 115.700 0.253 0.000 2.429 122 S HA 0.797 5.266 4.470 -0.000 0.000 0.302 122 S C -0.697 173.996 174.600 0.155 0.000 1.115 122 S CA -0.248 58.048 58.200 0.160 0.000 1.095 122 S CB -0.144 63.129 63.200 0.121 0.000 0.987 122 S HN 0.929 nan 8.310 nan 0.000 0.474 123 c N 2.436 121.109 118.600 0.122 0.000 3.259 123 c HA 0.567 5.137 4.570 -0.000 0.000 0.344 123 c C -0.872 173.262 174.090 0.074 0.000 1.401 123 c CA -1.028 55.355 56.329 0.090 0.000 1.219 123 c CB 0.450 43.006 42.510 0.076 0.000 1.521 123 c HN 0.653 nan 8.230 nan 0.000 0.455 124 D N 0.795 121.227 120.400 0.052 0.000 2.342 124 D HA 0.335 4.975 4.640 -0.000 0.000 0.260 124 D C 0.827 177.148 176.300 0.034 0.000 1.278 124 D CA 0.270 54.290 54.000 0.033 0.000 0.910 124 D CB 1.005 41.812 40.800 0.012 0.000 1.079 124 D HN 0.470 nan 8.370 nan 0.000 0.496 125 V N 2.655 122.590 119.914 0.036 0.000 3.647 125 V HA -0.021 4.099 4.120 -0.000 0.000 0.279 125 V C 1.012 177.084 176.094 -0.037 0.000 1.314 125 V CA 0.251 62.566 62.300 0.026 0.000 1.125 125 V CB -0.463 31.408 31.823 0.079 0.000 0.907 125 V HN 0.618 nan 8.190 nan 0.000 0.434 126 S N 1.234 116.916 115.700 -0.029 0.000 2.552 126 S HA 0.382 4.852 4.470 -0.000 0.000 0.289 126 S C 1.349 175.902 174.600 -0.077 0.000 1.304 126 S CA 0.515 58.692 58.200 -0.039 0.000 1.063 126 S CB 0.733 63.919 63.200 -0.023 0.000 0.848 126 S HN 1.310 nan 8.310 nan 0.000 0.499 127 G N 1.300 110.057 108.800 -0.072 0.000 2.179 127 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.260 127 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.260 127 G C 0.636 175.452 174.900 -0.140 0.000 0.977 127 G CA 0.212 45.257 45.100 -0.093 0.000 0.641 127 G HN 1.443 nan 8.290 nan 0.000 0.533 128 V N 0.383 120.196 119.914 -0.168 0.000 2.568 128 V HA -0.094 4.026 4.120 -0.000 0.000 0.253 128 V C 2.199 178.239 176.094 -0.090 0.000 1.072 128 V CA 3.090 65.251 62.300 -0.233 0.000 1.084 128 V CB -0.147 31.571 31.823 -0.176 0.000 0.676 128 V HN 0.415 nan 8.190 nan 0.000 0.469 129 D N -0.329 120.045 120.400 -0.044 0.000 2.348 129 D HA 0.076 4.716 4.640 -0.000 0.000 0.211 129 D C 1.165 177.445 176.300 -0.033 0.000 0.998 129 D CA 0.894 54.883 54.000 -0.019 0.000 0.873 129 D CB 0.066 40.863 40.800 -0.006 0.000 0.925 129 D HN 0.731 nan 8.370 nan 0.000 0.524 130 T N -2.491 112.032 114.554 -0.051 0.000 2.884 130 T HA 0.292 4.642 4.350 -0.000 0.000 0.277 130 T C 1.227 175.896 174.700 -0.052 0.000 0.976 130 T CA -0.553 61.520 62.100 -0.046 0.000 0.956 130 T CB 1.769 70.609 68.868 -0.047 0.000 1.113 130 T HN -0.316 nan 8.240 nan 0.000 0.554 131 E N 0.054 120.228 120.200 -0.043 0.000 2.112 131 E HA -0.041 4.309 4.350 -0.000 0.000 0.190 131 E C 2.303 178.874 176.600 -0.050 0.000 0.979 131 E CA 1.382 57.758 56.400 -0.040 0.000 0.814 131 E CB -0.370 29.311 29.700 -0.030 0.000 0.762 131 E HN 0.730 nan 8.360 nan 0.000 0.460 132 S N -0.719 114.948 115.700 -0.055 0.000 2.481 132 S HA 0.147 4.617 4.470 -0.000 0.000 0.231 132 S C 1.131 175.676 174.600 -0.091 0.000 0.996 132 S CA 0.632 58.795 58.200 -0.062 0.000 0.942 132 S CB -0.522 62.646 63.200 -0.053 0.000 0.768 132 S HN 0.449 nan 8.310 nan 0.000 0.520 133 G N 0.615 109.346 108.800 -0.116 0.000 2.828 133 G HA2 0.245 4.205 3.960 -0.000 0.000 0.463 133 G HA3 0.245 4.205 3.960 -0.000 0.000 0.463 133 G C -0.114 174.637 174.900 -0.247 0.000 1.394 133 G CA -0.486 44.496 45.100 -0.196 0.000 0.862 133 G HN 1.369 nan 8.290 nan 0.000 0.540 134 A N -0.903 121.651 122.820 -0.444 0.000 2.264 134 A HA 0.895 5.215 4.320 -0.000 0.000 0.304 134 A C 0.465 177.890 177.584 -0.266 0.000 1.100 134 A CA 0.616 52.420 52.037 -0.389 0.000 0.839 134 A CB 1.207 19.898 19.000 -0.516 0.000 1.121 134 A HN 1.645 nan 8.150 nan 0.000 0.496 135 T N 1.044 115.532 114.554 -0.111 0.000 2.934 135 T HA 0.303 4.653 4.350 -0.000 0.000 0.328 135 T C -0.755 173.955 174.700 0.017 0.000 1.068 135 T CA -0.197 61.885 62.100 -0.030 0.000 1.018 135 T CB 0.304 69.147 68.868 -0.043 0.000 1.009 135 T HN 0.759 nan 8.240 nan 0.000 0.471 136 c N 4.892 123.541 118.600 0.081 0.000 2.325 136 c HA 0.583 5.153 4.570 -0.000 0.000 0.347 136 c C 0.623 174.681 174.090 -0.054 0.000 1.263 136 c CA -0.665 55.687 56.329 0.040 0.000 1.806 136 c CB -0.790 41.760 42.510 0.067 0.000 2.405 136 c HN 0.862 nan 8.230 nan 0.000 0.537 137 R N 5.039 125.507 120.500 -0.052 0.000 2.265 137 R HA 0.659 4.999 4.340 -0.000 0.000 0.319 137 R C -0.848 175.375 176.300 -0.129 0.000 1.006 137 R CA -0.293 55.762 56.100 -0.075 0.000 0.880 137 R CB 0.667 30.944 30.300 -0.038 0.000 1.077 137 R HN 0.787 nan 8.270 nan 0.000 0.454 138 I N 4.029 124.484 120.570 -0.191 0.000 2.362 138 I HA 0.257 4.427 4.170 -0.000 0.000 0.289 138 I C -0.257 175.774 176.117 -0.144 0.000 0.994 138 I CA -0.617 60.504 61.300 -0.298 0.000 1.158 138 I CB 1.760 39.412 38.000 -0.581 0.000 1.315 138 I HN 0.396 nan 8.210 nan 0.000 0.451 139 K N 7.963 128.337 120.400 -0.044 0.000 2.240 139 K HA 0.604 4.924 4.320 -0.000 0.000 0.271 139 K C -1.259 175.415 176.600 0.125 0.000 1.018 139 K CA -0.410 55.883 56.287 0.010 0.000 0.874 139 K CB 1.031 33.525 32.500 -0.011 0.000 1.098 139 K HN 0.556 nan 8.250 nan 0.000 0.458 140 I N 3.499 124.131 120.570 0.103 0.000 2.498 140 I HA 0.516 4.686 4.170 -0.000 0.000 0.290 140 I C 0.092 176.342 176.117 0.221 0.000 1.032 140 I CA -0.750 60.669 61.300 0.199 0.000 1.073 140 I CB 1.921 39.986 38.000 0.109 0.000 1.251 140 I HN 0.896 nan 8.210 nan 0.000 0.426 141 G N 2.754 111.777 108.800 0.371 0.000 2.608 141 G HA2 0.332 4.292 3.960 -0.000 0.000 0.291 141 G HA3 0.332 4.292 3.960 -0.000 0.000 0.291 141 G C -1.253 173.886 174.900 0.399 0.000 1.425 141 G CA -0.497 44.817 45.100 0.357 0.000 0.787 141 G HN 0.483 nan 8.290 nan 0.000 0.484 142 S N -0.275 115.636 115.700 0.352 0.000 2.533 142 S HA 0.060 4.530 4.470 -0.000 0.000 0.282 142 S C 1.052 175.876 174.600 0.373 0.000 1.304 142 S CA -0.159 58.250 58.200 0.349 0.000 1.063 142 S CB 0.214 63.636 63.200 0.370 0.000 0.881 142 S HN 0.589 nan 8.310 nan 0.000 0.493 143 W N 3.737 125.069 121.300 0.052 0.000 2.388 143 W HA -0.102 4.558 4.660 -0.000 0.000 0.294 143 W C 1.604 178.049 176.519 -0.125 0.000 1.212 143 W CA 1.543 58.820 57.345 -0.113 0.000 1.271 143 W CB -0.144 29.224 29.460 -0.154 0.000 1.126 143 W HN 0.928 nan 8.180 nan 0.000 0.535 144 T N -4.331 110.246 114.554 0.038 0.000 3.058 144 T HA 0.173 4.523 4.350 -0.000 0.000 0.278 144 T C -0.084 174.608 174.700 -0.013 0.000 0.974 144 T CA -0.169 61.883 62.100 -0.081 0.000 0.893 144 T CB -0.328 68.454 68.868 -0.142 0.000 1.138 144 T HN -0.091 nan 8.240 nan 0.000 0.529 145 H N 2.831 122.081 119.070 0.300 0.000 2.551 145 H HA 0.389 4.945 4.556 -0.000 0.000 0.321 145 H C 0.108 175.505 175.328 0.115 0.000 1.028 145 H CA -0.661 55.475 56.048 0.148 0.000 1.215 145 H CB 0.977 30.797 29.762 0.098 0.000 1.414 145 H HN 0.643 nan 8.280 nan 0.000 0.480 146 H N -0.322 118.726 119.070 -0.036 0.000 2.408 146 H HA 0.094 4.650 4.556 -0.000 0.000 0.352 146 H C 1.348 176.584 175.328 -0.154 0.000 1.607 146 H CA -0.086 55.650 56.048 -0.520 0.000 1.445 146 H CB 0.548 29.808 29.762 -0.836 0.000 1.664 146 H HN 0.421 nan 8.280 nan 0.000 0.605 147 S N -0.662 115.038 115.700 0.001 0.000 2.447 147 S HA -0.143 4.327 4.470 -0.000 0.000 0.233 147 S C 1.688 176.304 174.600 0.026 0.000 1.006 147 S CA 0.829 59.045 58.200 0.027 0.000 0.957 147 S CB -0.338 62.880 63.200 0.029 0.000 0.773 147 S HN 0.647 nan 8.310 nan 0.000 0.507 148 R N 0.858 121.408 120.500 0.083 0.000 2.307 148 R HA 0.162 4.502 4.340 -0.000 0.000 0.199 148 R C 1.815 178.061 176.300 -0.090 0.000 1.000 148 R CA 1.058 57.173 56.100 0.025 0.000 1.023 148 R CB -0.010 30.365 30.300 0.125 0.000 0.908 148 R HN 0.665 nan 8.270 nan 0.000 0.473 149 E N -0.373 119.707 120.200 -0.201 0.000 2.288 149 E HA 0.186 4.536 4.350 -0.000 0.000 0.200 149 E C 0.187 176.700 176.600 -0.145 0.000 0.880 149 E CA 0.323 56.603 56.400 -0.199 0.000 0.971 149 E CB 0.788 30.352 29.700 -0.227 0.000 0.954 149 E HN 0.080 nan 8.360 nan 0.000 0.489 150 I N 2.144 122.679 120.570 -0.058 0.000 2.447 150 I HA 0.158 4.328 4.170 -0.000 0.000 0.287 150 I C -0.596 175.556 176.117 0.058 0.000 1.023 150 I CA -0.687 60.626 61.300 0.021 0.000 1.083 150 I CB 1.989 40.051 38.000 0.103 0.000 1.245 150 I HN -0.018 nan 8.210 nan 0.000 0.434 151 S N 5.831 121.567 115.700 0.059 0.000 2.525 151 S HA 0.756 5.226 4.470 -0.000 0.000 0.290 151 S C -0.396 174.261 174.600 0.096 0.000 1.152 151 S CA -0.754 57.490 58.200 0.073 0.000 1.072 151 S CB 1.835 65.068 63.200 0.054 0.000 1.027 151 S HN 0.371 nan 8.310 nan 0.000 0.500 152 V N -0.006 119.967 119.914 0.099 0.000 2.495 152 V HA 0.719 4.839 4.120 -0.000 0.000 0.298 152 V C -1.347 174.797 176.094 0.083 0.000 1.031 152 V CA -0.886 61.477 62.300 0.104 0.000 0.871 152 V CB 1.002 32.894 31.823 0.115 0.000 0.988 152 V HN 0.885 nan 8.190 nan 0.000 0.432 153 D N 5.076 125.526 120.400 0.084 0.000 2.738 153 D HA 0.568 5.208 4.640 -0.000 0.000 0.237 153 D C -2.934 173.404 176.300 0.064 0.000 1.123 153 D CA -1.465 52.575 54.000 0.067 0.000 0.856 153 D CB 2.568 43.407 40.800 0.064 0.000 1.552 153 D HN 0.432 nan 8.370 nan 0.000 0.480 154 P HA 0.160 nan 4.420 nan 0.000 0.219 154 P C -0.572 176.753 177.300 0.043 0.000 1.847 154 P CA -0.471 62.656 63.100 0.044 0.000 1.059 154 P CB -0.127 31.591 31.700 0.031 0.000 1.900 155 T N 1.520 116.106 114.554 0.052 0.000 2.908 155 T HA 0.103 4.453 4.350 -0.000 0.000 0.301 155 T C 0.825 175.550 174.700 0.042 0.000 1.019 155 T CA 0.505 62.633 62.100 0.047 0.000 1.152 155 T CB -0.181 68.719 68.868 0.054 0.000 0.966 155 T HN 0.287 nan 8.240 nan 0.000 0.540 156 T N 3.622 118.196 114.554 0.034 0.000 2.860 156 T HA 0.406 4.756 4.350 -0.000 0.000 0.299 156 T C 0.405 175.124 174.700 0.032 0.000 1.045 156 T CA -0.758 61.359 62.100 0.030 0.000 1.071 156 T CB 1.224 70.106 68.868 0.022 0.000 0.985 156 T HN 0.658 nan 8.240 nan 0.000 0.537 157 E N -0.007 120.212 120.200 0.030 0.000 2.334 157 E HA 0.295 4.644 4.350 -0.000 0.000 0.200 157 E C 0.838 177.451 176.600 0.022 0.000 0.855 157 E CA -0.870 55.548 56.400 0.030 0.000 0.882 157 E CB 0.711 30.436 29.700 0.041 0.000 1.993 157 E HN 0.578 nan 8.360 nan 0.000 0.412 158 N N 0.288 119.000 118.700 0.020 0.000 2.236 158 N HA -0.017 4.723 4.740 -0.000 0.000 0.196 158 N C -0.266 175.248 175.510 0.007 0.000 1.114 158 N CA 0.202 53.259 53.050 0.011 0.000 0.859 158 N CB 0.477 38.970 38.487 0.009 0.000 0.982 158 N HN 0.192 nan 8.380 nan 0.000 0.493 159 S N 1.978 117.688 115.700 0.016 0.000 3.478 159 S HA -0.177 4.293 4.470 -0.000 0.000 0.403 159 S C -0.045 174.547 174.600 -0.014 0.000 0.835 159 S CA 0.264 58.471 58.200 0.013 0.000 2.026 159 S CB -1.465 61.760 63.200 0.041 0.000 1.111 159 S HN 0.420 nan 8.310 nan 0.000 0.648 160 D N 2.678 123.051 120.400 -0.045 0.000 2.560 160 D HA -0.079 4.561 4.640 -0.000 0.000 0.226 160 D C 0.982 177.239 176.300 -0.071 0.000 1.222 160 D CA 0.765 54.723 54.000 -0.069 0.000 0.880 160 D CB 0.548 41.282 40.800 -0.110 0.000 1.234 160 D HN 0.474 nan 8.370 nan 0.000 0.515 161 D N -0.365 119.998 120.400 -0.061 0.000 2.232 161 D HA -0.026 4.614 4.640 -0.000 0.000 0.220 161 D C 0.928 177.199 176.300 -0.050 0.000 0.982 161 D CA 0.846 54.820 54.000 -0.044 0.000 0.892 161 D CB -0.258 40.510 40.800 -0.053 0.000 1.040 161 D HN 0.303 nan 8.370 nan 0.000 0.463 162 S N 1.190 116.852 115.700 -0.063 0.000 2.667 162 S HA 0.098 4.567 4.470 -0.000 0.000 0.251 162 S C 1.177 175.741 174.600 -0.060 0.000 1.075 162 S CA -0.244 57.956 58.200 -0.001 0.000 1.130 162 S CB 0.535 63.756 63.200 0.035 0.000 0.795 162 S HN 0.180 nan 8.310 nan 0.000 0.462 163 E N 0.857 120.920 120.200 -0.227 0.000 2.077 163 E HA -0.156 4.194 4.350 -0.000 0.000 0.193 163 E C 0.236 176.532 176.600 -0.506 0.000 0.989 163 E CA 1.248 57.379 56.400 -0.450 0.000 0.800 163 E CB 0.041 29.298 29.700 -0.738 0.000 0.746 163 E HN 0.742 nan 8.360 nan 0.000 0.452 164 Y N -1.746 118.526 120.300 -0.047 0.000 2.467 164 Y HA 0.197 4.747 4.550 -0.000 0.000 0.250 164 Y C 0.032 175.860 175.900 -0.120 0.000 1.155 164 Y CA -0.760 57.241 58.100 -0.165 0.000 1.249 164 Y CB -0.104 38.043 38.460 -0.523 0.000 1.146 164 Y HN -0.066 nan 8.280 nan 0.000 0.524 165 F N 1.522 121.433 119.950 -0.066 0.000 2.495 165 F HA 0.257 4.784 4.527 -0.000 0.000 0.365 165 F C 1.015 176.798 175.800 -0.029 0.000 1.090 165 F CA -0.619 57.362 58.000 -0.033 0.000 1.235 165 F CB 0.674 39.668 39.000 -0.009 0.000 1.119 165 F HN -0.141 nan 8.300 nan 0.000 0.562 166 S N 4.878 120.201 115.700 -0.627 0.000 2.537 166 S HA -0.009 4.461 4.470 -0.000 0.000 0.286 166 S C 1.105 175.510 174.600 -0.325 0.000 1.299 166 S CA -0.155 57.804 58.200 -0.402 0.000 1.067 166 S CB 0.449 63.443 63.200 -0.343 0.000 0.864 166 S HN 0.836 nan 8.310 nan 0.000 0.494 167 Q N 3.785 123.382 119.800 -0.338 0.000 2.488 167 Q HA -0.094 4.246 4.340 -0.000 0.000 0.211 167 Q C 0.171 175.934 176.000 -0.394 0.000 0.967 167 Q CA 1.360 56.939 55.803 -0.374 0.000 0.926 167 Q CB -0.255 28.175 28.738 -0.514 0.000 0.992 167 Q HN 0.905 nan 8.270 nan 0.000 0.506 168 Y N 0.529 120.805 120.300 -0.039 0.000 2.449 168 Y HA 0.283 4.833 4.550 -0.000 0.000 0.254 168 Y C 1.101 176.986 175.900 -0.026 0.000 1.140 168 Y CA -0.602 57.482 58.100 -0.027 0.000 1.272 168 Y CB 0.385 38.828 38.460 -0.029 0.000 1.114 168 Y HN 0.028 nan 8.280 nan 0.000 0.525 169 S N 0.698 116.425 115.700 0.045 0.000 2.559 169 S HA -0.022 4.448 4.470 -0.000 0.000 0.282 169 S C 1.550 176.219 174.600 0.115 0.000 1.336 169 S CA -0.245 58.006 58.200 0.085 0.000 1.037 169 S CB 0.662 63.877 63.200 0.026 0.000 0.853 169 S HN 0.443 nan 8.310 nan 0.000 0.523 170 R N 1.291 121.828 120.500 0.062 0.000 2.276 170 R HA 0.114 4.454 4.340 -0.000 0.000 0.203 170 R C -0.437 175.645 176.300 -0.365 0.000 1.017 170 R CA 0.585 56.557 56.100 -0.214 0.000 1.010 170 R CB 0.057 30.086 30.300 -0.452 0.000 0.900 170 R HN 0.530 nan 8.270 nan 0.000 0.469 171 F N 0.230 120.321 119.950 0.235 0.000 2.523 171 F HA 0.268 4.795 4.527 -0.000 0.000 0.329 171 F C 0.168 176.159 175.800 0.318 0.000 1.061 171 F CA -1.114 57.058 58.000 0.285 0.000 0.967 171 F CB 1.331 40.553 39.000 0.370 0.000 1.218 171 F HN -0.087 nan 8.300 nan 0.000 0.480 172 E N 0.845 121.256 120.200 0.353 0.000 2.288 172 E HA 0.626 4.975 4.350 -0.000 0.000 0.268 172 E C -1.509 175.060 176.600 -0.052 0.000 0.885 172 E CA -0.801 55.681 56.400 0.138 0.000 0.767 172 E CB 2.517 32.273 29.700 0.094 0.000 1.220 172 E HN 0.503 nan 8.360 nan 0.000 0.427 173 I N 3.213 123.601 120.570 -0.303 0.000 2.342 173 I HA 0.097 4.267 4.170 -0.000 0.000 0.291 173 I C 0.848 176.877 176.117 -0.146 0.000 1.010 173 I CA -0.457 60.660 61.300 -0.305 0.000 1.308 173 I CB 0.989 38.666 38.000 -0.538 0.000 1.400 173 I HN 0.593 nan 8.210 nan 0.000 0.488 174 L N 4.024 125.191 121.223 -0.093 0.000 2.253 174 L HA 0.251 4.591 4.340 -0.000 0.000 0.205 174 L C 0.145 176.974 176.870 -0.068 0.000 1.078 174 L CA 0.775 55.575 54.840 -0.067 0.000 0.805 174 L CB 0.016 42.043 42.059 -0.054 0.000 0.963 174 L HN 0.602 nan 8.230 nan 0.000 0.459 175 D N -1.551 118.802 120.400 -0.078 0.000 2.706 175 D HA 0.343 4.983 4.640 -0.000 0.000 0.227 175 D C -1.533 174.726 176.300 -0.069 0.000 1.233 175 D CA -0.116 53.846 54.000 -0.062 0.000 0.768 175 D CB 2.811 43.583 40.800 -0.046 0.000 1.490 175 D HN -0.346 nan 8.370 nan 0.000 0.458 176 V N 2.162 122.053 119.914 -0.038 0.000 2.483 176 V HA 0.645 4.765 4.120 -0.000 0.000 0.297 176 V C 0.068 176.165 176.094 0.005 0.000 1.027 176 V CA -0.609 61.686 62.300 -0.007 0.000 0.855 176 V CB 1.583 33.445 31.823 0.066 0.000 0.995 176 V HN 0.700 nan 8.190 nan 0.000 0.424 177 T N 1.971 116.525 114.554 0.000 0.000 2.887 177 T HA 0.713 5.062 4.350 -0.000 0.000 0.288 177 T C -0.856 173.848 174.700 0.006 0.000 1.021 177 T CA -0.898 61.203 62.100 0.001 0.000 1.000 177 T CB 2.161 71.024 68.868 -0.009 0.000 1.034 177 T HN 0.549 nan 8.240 nan 0.000 0.467 178 Q N 1.378 121.183 119.800 0.008 0.000 2.333 178 Q HA 0.507 4.847 4.340 -0.000 0.000 0.267 178 Q C -0.978 175.024 176.000 0.002 0.000 1.012 178 Q CA -0.848 54.959 55.803 0.006 0.000 0.824 178 Q CB 3.047 31.793 28.738 0.014 0.000 1.290 178 Q HN 0.618 nan 8.270 nan 0.000 0.449 179 K N 2.060 122.458 120.400 -0.003 0.000 2.316 179 K HA 0.392 4.712 4.320 -0.000 0.000 0.251 179 K C -1.211 175.388 176.600 -0.001 0.000 0.934 179 K CA -0.675 55.610 56.287 -0.004 0.000 0.802 179 K CB 1.575 34.068 32.500 -0.011 0.000 1.171 179 K HN 0.534 nan 8.250 nan 0.000 0.426 180 K N 2.090 122.492 120.400 0.003 0.000 2.270 180 K HA 0.426 4.746 4.320 -0.000 0.000 0.255 180 K C -0.773 175.828 176.600 0.002 0.000 0.936 180 K CA -0.774 55.518 56.287 0.008 0.000 0.809 180 K CB 1.446 33.959 32.500 0.021 0.000 1.131 180 K HN 0.374 nan 8.250 nan 0.000 0.427 181 N N 0.946 119.646 118.700 -0.000 0.000 2.469 181 N HA 0.320 5.059 4.740 -0.000 0.000 0.286 181 N C -1.340 174.171 175.510 0.002 0.000 1.275 181 N CA -0.991 52.052 53.050 -0.012 0.000 0.790 181 N CB 2.155 40.621 38.487 -0.035 0.000 1.446 181 N HN 0.586 nan 8.380 nan 0.000 0.501 182 S N 0.663 116.355 115.700 -0.013 0.000 2.775 182 S HA 0.479 4.949 4.470 -0.000 0.000 0.277 182 S C -1.198 173.376 174.600 -0.045 0.000 1.156 182 S CA -0.519 57.681 58.200 -0.001 0.000 1.081 182 S CB 0.179 63.378 63.200 -0.002 0.000 1.054 182 S HN 0.265 nan 8.310 nan 0.000 0.482 183 V N 3.471 123.348 119.914 -0.061 0.000 2.680 183 V HA 0.605 4.725 4.120 -0.000 0.000 0.309 183 V C 0.105 176.063 176.094 -0.227 0.000 1.052 183 V CA -0.764 61.394 62.300 -0.237 0.000 0.908 183 V CB 2.169 33.690 31.823 -0.504 0.000 1.001 183 V HN 0.717 nan 8.190 nan 0.000 0.431 184 T N 3.727 118.130 114.554 -0.252 0.000 2.770 184 T HA 0.557 4.907 4.350 -0.000 0.000 0.297 184 T C -0.726 173.849 174.700 -0.208 0.000 0.997 184 T CA -0.017 62.016 62.100 -0.112 0.000 0.949 184 T CB 0.033 68.871 68.868 -0.050 0.000 0.941 184 T HN 0.415 nan 8.240 nan 0.000 0.457 185 Y N 1.043 121.399 120.300 0.093 0.000 2.307 185 Y HA 0.230 4.780 4.550 -0.000 0.000 0.324 185 Y C 2.017 177.926 175.900 0.015 0.000 1.238 185 Y CA -0.441 57.675 58.100 0.027 0.000 1.280 185 Y CB 0.856 39.290 38.460 -0.045 0.000 1.248 185 Y HN 0.540 nan 8.280 nan 0.000 0.508 186 S N 0.435 116.226 115.700 0.152 0.000 2.440 186 S HA -0.215 4.255 4.470 -0.000 0.000 0.238 186 S C 1.953 176.592 174.600 0.064 0.000 1.010 186 S CA 1.567 59.816 58.200 0.081 0.000 0.972 186 S CB -0.559 62.679 63.200 0.062 0.000 0.774 186 S HN 0.951 nan 8.310 nan 0.000 0.501 187 C N -0.105 119.234 119.300 0.066 0.000 2.432 187 C HA 0.264 4.724 4.460 -0.000 0.000 0.280 187 C C 1.013 176.026 174.990 0.039 0.000 1.353 187 C CA -1.102 57.929 59.018 0.023 0.000 1.766 187 C CB -1.772 25.942 27.740 -0.042 0.000 1.924 187 C HN 0.553 nan 8.230 nan 0.000 0.509 188 C N -0.515 118.836 119.300 0.085 0.000 3.086 188 C HA 0.532 4.991 4.460 -0.000 0.000 0.311 188 C C -1.715 173.337 174.990 0.104 0.000 1.260 188 C CA -0.546 58.536 59.018 0.107 0.000 1.426 188 C CB 1.392 29.248 27.740 0.194 0.000 1.826 188 C HN 0.241 nan 8.230 nan 0.000 0.474 189 P HA 0.072 nan 4.420 nan 0.000 0.239 189 P C 0.139 177.408 177.300 -0.052 0.000 1.188 189 P CA 1.080 64.175 63.100 -0.007 0.000 0.794 189 P CB 0.391 32.071 31.700 -0.034 0.000 0.937 190 E N 0.345 120.476 120.200 -0.116 0.000 2.314 190 E HA 0.477 4.827 4.350 -0.000 0.000 0.262 190 E C -0.001 176.499 176.600 -0.166 0.000 1.093 190 E CA -0.674 55.569 56.400 -0.262 0.000 0.908 190 E CB 1.165 30.449 29.700 -0.693 0.000 1.091 190 E HN -0.011 nan 8.360 nan 0.000 0.425 191 A N 1.759 124.473 122.820 -0.176 0.000 2.327 191 A HA 0.464 4.784 4.320 -0.000 0.000 0.283 191 A C -1.185 176.301 177.584 -0.163 0.000 1.127 191 A CA -0.329 51.669 52.037 -0.064 0.000 0.810 191 A CB 0.145 19.121 19.000 -0.039 0.000 1.066 191 A HN 0.483 nan 8.150 nan 0.000 0.492 192 Y N 0.733 121.131 120.300 0.164 0.000 2.364 192 Y HA 0.369 4.919 4.550 -0.000 0.000 0.340 192 Y C 0.513 176.508 175.900 0.159 0.000 0.975 192 Y CA -0.434 57.800 58.100 0.223 0.000 1.089 192 Y CB 1.594 40.263 38.460 0.348 0.000 1.192 192 Y HN 0.702 nan 8.280 nan 0.000 0.454 193 E N 2.323 122.671 120.200 0.248 0.000 2.313 193 E HA 0.313 4.663 4.350 -0.000 0.000 0.272 193 E C -1.196 175.506 176.600 0.171 0.000 1.038 193 E CA -0.562 55.934 56.400 0.160 0.000 0.863 193 E CB 1.042 30.811 29.700 0.114 0.000 1.060 193 E HN 0.678 nan 8.360 nan 0.000 0.402 194 D N -0.881 119.574 120.400 0.092 0.000 2.581 194 D HA 0.391 5.031 4.640 -0.000 0.000 0.232 194 D C -1.281 175.041 176.300 0.037 0.000 1.143 194 D CA -0.783 53.254 54.000 0.061 0.000 0.881 194 D CB 1.179 41.950 40.800 -0.048 0.000 1.500 194 D HN 0.099 nan 8.370 nan 0.000 0.458 195 V N 0.647 120.584 119.914 0.040 0.000 2.435 195 V HA 0.355 4.475 4.120 -0.000 0.000 0.290 195 V C -0.157 175.933 176.094 -0.007 0.000 1.030 195 V CA -0.661 61.650 62.300 0.019 0.000 0.881 195 V CB 1.285 33.125 31.823 0.028 0.000 0.983 195 V HN 0.549 nan 8.190 nan 0.000 0.445 196 E N 3.054 123.243 120.200 -0.018 0.000 2.109 196 E HA 0.459 4.809 4.350 -0.000 0.000 0.278 196 E C -1.181 175.401 176.600 -0.031 0.000 0.954 196 E CA -0.398 55.982 56.400 -0.033 0.000 0.779 196 E CB 1.958 31.637 29.700 -0.034 0.000 1.093 196 E HN 0.480 nan 8.360 nan 0.000 0.401 197 V N 3.307 123.192 119.914 -0.048 0.000 2.328 197 V HA 0.170 4.290 4.120 -0.000 0.000 0.278 197 V C -0.178 175.895 176.094 -0.035 0.000 1.021 197 V CA -0.559 61.726 62.300 -0.025 0.000 0.838 197 V CB 1.394 33.204 31.823 -0.022 0.000 0.999 197 V HN 0.582 nan 8.190 nan 0.000 0.447 198 S N 5.859 121.542 115.700 -0.027 0.000 2.410 198 S HA 0.488 4.958 4.470 -0.000 0.000 0.304 198 S C -0.377 174.180 174.600 -0.073 0.000 1.095 198 S CA -0.327 57.844 58.200 -0.048 0.000 1.089 198 S CB 0.824 64.003 63.200 -0.035 0.000 0.968 198 S HN 0.583 nan 8.310 nan 0.000 0.480 199 L N 5.182 126.320 121.223 -0.141 0.000 2.255 199 L HA 0.395 4.735 4.340 -0.000 0.000 0.289 199 L C -0.037 176.801 176.870 -0.054 0.000 1.046 199 L CA -0.034 54.653 54.840 -0.255 0.000 0.816 199 L CB 0.404 42.063 42.059 -0.667 0.000 1.197 199 L HN 0.601 nan 8.230 nan 0.000 0.427 200 N N 5.459 124.129 118.700 -0.051 0.000 2.439 200 N HA 0.440 5.180 4.740 -0.000 0.000 0.249 200 N C -1.348 174.185 175.510 0.037 0.000 1.003 200 N CA -0.417 52.625 53.050 -0.014 0.000 0.942 200 N CB 0.580 39.035 38.487 -0.053 0.000 1.115 200 N HN 0.530 nan 8.380 nan 0.000 0.505 201 F N 1.729 121.577 119.950 -0.170 0.000 2.664 201 F HA 0.665 5.192 4.527 -0.000 0.000 0.317 201 F C -1.103 174.677 175.800 -0.033 0.000 1.108 201 F CA -1.212 56.699 58.000 -0.148 0.000 0.957 201 F CB 1.032 39.890 39.000 -0.236 0.000 1.365 201 F HN 0.426 nan 8.300 nan 0.000 0.475 202 R N 0.978 121.491 120.500 0.021 0.000 2.752 202 R HA 0.499 4.839 4.340 -0.000 0.000 0.271 202 R C -1.880 174.595 176.300 0.291 0.000 1.026 202 R CA -1.196 54.898 56.100 -0.010 0.000 0.901 202 R CB 1.757 32.016 30.300 -0.069 0.000 1.243 202 R HN 0.781 nan 8.270 nan 0.000 0.463 203 K N 1.879 122.393 120.400 0.190 0.000 2.297 203 K HA 0.168 4.487 4.320 -0.000 0.000 0.286 203 K C -0.768 175.791 176.600 -0.067 0.000 1.053 203 K CA -0.324 55.944 56.287 -0.032 0.000 0.940 203 K CB 0.804 33.237 32.500 -0.111 0.000 1.019 203 K HN 0.472 nan 8.250 nan 0.000 0.475 204 K N 1.382 121.717 120.400 -0.110 0.000 2.326 204 K HA 0.117 4.437 4.320 -0.000 0.000 0.275 204 K C 0.414 176.970 176.600 -0.074 0.000 1.018 204 K CA -0.258 55.995 56.287 -0.057 0.000 0.962 204 K CB 0.995 33.476 32.500 -0.031 0.000 0.953 204 K HN 0.692 nan 8.250 nan 0.000 0.475 205 G N 1.128 109.903 108.800 -0.043 0.000 2.507 205 G HA2 0.053 4.013 3.960 -0.000 0.000 0.271 205 G HA3 0.053 4.013 3.960 -0.000 0.000 0.271 205 G C 0.771 175.653 174.900 -0.029 0.000 1.189 205 G CA -0.614 44.464 45.100 -0.037 0.000 0.859 205 G HN 0.837 nan 8.290 nan 0.000 0.542 206 R N 0.227 120.712 120.500 -0.025 0.000 2.096 206 R HA -0.099 4.241 4.340 -0.000 0.000 0.240 206 R C 1.730 178.025 176.300 -0.008 0.000 1.139 206 R CA 1.545 57.635 56.100 -0.017 0.000 0.952 206 R CB -1.091 29.200 30.300 -0.014 0.000 0.854 206 R HN 0.507 nan 8.270 nan 0.000 0.436 207 S N 0.000 115.696 115.700 -0.007 0.000 2.498 207 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 207 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 207 S CB 0.000 63.197 63.200 -0.004 0.000 0.593 207 S HN 0.000 nan 8.310 nan 0.000 0.517