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 2gco_1_B DATA FIRST_RESID -11 DATA SEQUENCE HHSSGLVPXX XXXXXIRKKL VIVGDGACGK TCLLIVFSKD QFPXXXVPTV DATA SEQUENCE FENYIADIEV DGKQVELALW DTAGQEDYDR LRPLSYPDTD VILMCFSIDS DATA SEQUENCE PDSLENIPEK WTPEVKHFCP NVPIILVGNK KDLRQDEHTR RELAKMKQEP DATA SEQUENCE VRSEEGRDMA NRISAFGYLE CSAKTKEGVR EVFEMATRAG LQ 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 -11 H HA 0.000 nan 4.556 nan 0.000 0.296 -11 H C 0.000 175.362 175.328 0.057 0.000 0.993 -11 H CA 0.000 56.078 56.048 0.051 0.000 1.023 -11 H CB 0.000 29.785 29.762 0.039 0.000 1.292 -10 H N 1.202 120.339 119.070 0.113 0.000 2.928 -10 H HA 0.227 4.786 4.556 0.004 0.000 0.338 -10 H C -0.377 174.979 175.328 0.047 0.000 1.047 -10 H CA 0.809 56.886 56.048 0.049 0.000 1.435 -10 H CB 0.698 30.479 29.762 0.032 0.000 1.428 -10 H HN 0.335 nan 8.280 nan 0.000 0.590 -9 S N 3.094 118.515 115.700 -0.465 0.000 2.451 -9 S HA 0.261 4.734 4.470 0.005 0.000 0.301 -9 S C -0.366 173.992 174.600 -0.402 0.000 1.116 -9 S CA -0.931 57.091 58.200 -0.297 0.000 1.093 -9 S CB 1.296 64.380 63.200 -0.192 0.000 1.017 -9 S HN 0.699 nan 8.310 nan 0.000 0.482 -8 S N 1.634 117.265 115.700 -0.115 0.000 2.572 -8 S HA 0.476 4.949 4.470 0.005 0.000 0.279 -8 S C 1.357 175.933 174.600 -0.040 0.000 1.341 -8 S CA 0.364 58.557 58.200 -0.011 0.000 1.043 -8 S CB 0.643 63.867 63.200 0.040 0.000 0.887 -8 S HN 1.265 nan 8.310 nan 0.000 0.516 -7 G N 1.039 109.838 108.800 -0.001 0.000 2.148 -7 G HA2 -0.214 3.749 3.960 0.005 0.000 0.254 -7 G HA3 -0.214 3.749 3.960 0.005 0.000 0.254 -7 G C 0.414 175.299 174.900 -0.025 0.000 0.981 -7 G CA 0.251 45.347 45.100 -0.006 0.000 0.670 -7 G HN 0.615 nan 8.290 nan 0.000 0.528 -6 L N -0.388 120.806 121.223 -0.048 0.000 2.509 -6 L HA 0.237 4.580 4.340 0.005 0.000 0.222 -6 L C 0.785 177.634 176.870 -0.034 0.000 1.123 -6 L CA 0.284 55.092 54.840 -0.055 0.000 0.856 -6 L CB 0.420 42.423 42.059 -0.093 0.000 0.985 -6 L HN 0.153 nan 8.230 nan 0.000 0.456 -5 V N 0.839 120.743 119.914 -0.017 0.000 2.347 -5 V HA 0.305 4.428 4.120 0.005 0.000 0.280 -5 V C -1.781 174.310 176.094 -0.006 0.000 1.021 -5 V CA -1.503 60.790 62.300 -0.012 0.000 0.847 -5 V CB 0.976 32.794 31.823 -0.008 0.000 0.990 -5 V HN 0.046 nan 8.190 nan 0.000 0.444 5 R N 5.483 126.004 120.500 0.036 0.000 2.294 5 R HA 0.691 5.034 4.340 0.005 0.000 0.319 5 R C -0.894 175.436 176.300 0.049 0.000 0.984 5 R CA -1.011 55.117 56.100 0.047 0.000 0.861 5 R CB 1.890 32.217 30.300 0.046 0.000 1.104 5 R HN 0.305 nan 8.270 nan 0.000 0.451 6 K N 2.288 122.728 120.400 0.066 0.000 2.469 6 K HA 0.295 4.618 4.320 0.005 0.000 0.254 6 K C -0.933 175.720 176.600 0.088 0.000 0.939 6 K CA -0.867 55.454 56.287 0.056 0.000 0.812 6 K CB 2.963 35.489 32.500 0.043 0.000 1.301 6 K HN 0.403 nan 8.250 nan 0.000 0.433 7 K N 2.916 123.347 120.400 0.051 0.000 2.213 7 K HA 0.400 4.723 4.320 0.005 0.000 0.270 7 K C -0.968 175.647 176.600 0.026 0.000 1.002 7 K CA -0.581 55.736 56.287 0.051 0.000 0.868 7 K CB 0.957 33.396 32.500 -0.103 0.000 1.093 7 K HN 0.575 nan 8.250 nan 0.000 0.454 8 L N 4.983 126.284 121.223 0.129 0.000 2.322 8 L HA 0.528 4.871 4.340 0.005 0.000 0.281 8 L C -1.449 175.514 176.870 0.155 0.000 1.014 8 L CA -0.828 54.083 54.840 0.117 0.000 0.815 8 L CB 1.704 43.869 42.059 0.176 0.000 1.247 8 L HN 0.432 nan 8.230 nan 0.000 0.421 9 V N 6.221 126.189 119.914 0.090 0.000 2.540 9 V HA 0.448 4.571 4.120 0.005 0.000 0.302 9 V C -0.263 175.897 176.094 0.109 0.000 1.035 9 V CA -0.516 61.868 62.300 0.140 0.000 0.873 9 V CB 1.882 33.777 31.823 0.121 0.000 0.992 9 V HN 0.671 nan 8.190 nan 0.000 0.428 10 I N 6.176 126.811 120.570 0.107 0.000 2.404 10 I HA 0.773 4.946 4.170 0.005 0.000 0.293 10 I C -0.590 175.505 176.117 -0.037 0.000 0.992 10 I CA -0.451 60.861 61.300 0.020 0.000 1.149 10 I CB 1.501 39.517 38.000 0.026 0.000 1.315 10 I HN 0.596 nan 8.210 nan 0.000 0.446 11 V N 3.934 123.763 119.914 -0.142 0.000 3.130 11 V HA 1.115 5.238 4.120 0.005 0.000 0.310 11 V C -0.373 175.301 176.094 -0.701 0.000 1.158 11 V CA 0.015 62.093 62.300 -0.370 0.000 1.029 11 V CB 1.251 32.943 31.823 -0.220 0.000 1.057 11 V HN 1.115 nan 8.190 nan 0.000 0.436 12 G N 0.691 108.666 108.800 -1.374 0.000 2.350 12 G HA2 0.335 4.298 3.960 0.005 0.000 0.304 12 G HA3 0.335 4.298 3.960 0.005 0.000 0.304 12 G C -1.704 172.802 174.900 -0.658 0.000 1.421 12 G CA -0.602 43.711 45.100 -1.312 0.000 0.934 12 G HN 0.957 nan 8.290 nan 0.000 0.632 13 D N -0.021 120.367 120.400 -0.020 0.000 2.443 13 D HA 0.431 5.073 4.640 0.005 0.000 0.234 13 D C 1.388 177.793 176.300 0.175 0.000 1.172 13 D CA 1.338 55.545 54.000 0.346 0.000 0.878 13 D CB 0.593 41.596 40.800 0.338 0.000 1.204 13 D HN 0.815 nan 8.370 nan 0.000 0.453 14 G N 0.208 109.145 108.800 0.228 0.000 2.321 14 G HA2 0.313 4.276 3.960 0.005 0.000 0.237 14 G HA3 0.313 4.276 3.960 0.005 0.000 0.237 14 G C 0.811 175.778 174.900 0.112 0.000 1.282 14 G CA 0.235 45.428 45.100 0.154 0.000 0.886 14 G HN 0.959 nan 8.290 nan 0.000 0.528 15 A N 0.055 122.920 122.820 0.075 0.000 3.021 15 A HA -0.289 4.034 4.320 0.005 0.000 0.257 15 A C 1.967 179.584 177.584 0.055 0.000 1.277 15 A CA 1.972 54.047 52.037 0.064 0.000 1.012 15 A CB -2.243 16.803 19.000 0.077 0.000 1.147 15 A HN 2.393 nan 8.150 nan 0.000 0.861 16 C N -1.898 117.426 119.300 0.040 0.000 2.576 16 C HA 0.537 5.000 4.460 0.005 0.000 0.267 16 C C 2.033 177.015 174.990 -0.012 0.000 1.364 16 C CA 0.755 59.786 59.018 0.021 0.000 1.723 16 C CB -0.977 26.773 27.740 0.017 0.000 1.778 16 C HN 2.622 nan 8.230 nan 0.000 0.572 17 G N 0.784 109.583 108.800 -0.002 0.000 2.141 17 G HA2 -0.186 3.777 3.960 0.005 0.000 0.164 17 G HA3 -0.186 3.777 3.960 0.005 0.000 0.164 17 G C 0.700 175.594 174.900 -0.010 0.000 1.009 17 G CA 0.270 45.375 45.100 0.009 0.000 0.677 17 G HN 0.556 nan 8.290 nan 0.000 0.508 18 K N -0.258 120.123 120.400 -0.031 0.000 2.002 18 K HA -0.068 4.255 4.320 0.005 0.000 0.209 18 K C 2.556 179.150 176.600 -0.010 0.000 1.048 18 K CA 1.934 58.202 56.287 -0.031 0.000 0.930 18 K CB -0.320 32.148 32.500 -0.053 0.000 0.714 18 K HN 0.311 nan 8.250 nan 0.000 0.438 19 T N 0.941 115.483 114.554 -0.020 0.000 2.777 19 T HA -0.149 4.204 4.350 0.005 0.000 0.266 19 T C 2.174 176.803 174.700 -0.117 0.000 1.040 19 T CA 1.158 63.235 62.100 -0.038 0.000 1.141 19 T CB -0.420 68.434 68.868 -0.023 0.000 0.868 19 T HN 0.294 nan 8.240 nan 0.000 0.444 20 C N 0.992 120.244 119.300 -0.080 0.000 2.425 20 C HA 0.034 4.497 4.460 0.005 0.000 0.277 20 C C 2.619 177.592 174.990 -0.029 0.000 1.280 20 C CA 0.181 59.148 59.018 -0.085 0.000 1.744 20 C CB -1.324 26.448 27.740 0.053 0.000 1.989 20 C HN 0.479 nan 8.230 nan 0.000 0.491 21 L N 0.639 121.873 121.223 0.020 0.000 2.046 21 L HA -0.088 4.255 4.340 0.005 0.000 0.208 21 L C 2.294 179.207 176.870 0.071 0.000 1.077 21 L CA 1.869 56.758 54.840 0.082 0.000 0.747 21 L CB -0.719 41.394 42.059 0.090 0.000 0.896 21 L HN 0.303 nan 8.230 nan 0.000 0.432 22 L N -1.098 120.115 121.223 -0.017 0.000 2.046 22 L HA -0.234 4.109 4.340 0.005 0.000 0.208 22 L C 2.538 179.054 176.870 -0.590 0.000 1.077 22 L CA 1.494 56.246 54.840 -0.147 0.000 0.747 22 L CB -0.521 41.493 42.059 -0.075 0.000 0.896 22 L HN 0.284 nan 8.230 nan 0.000 0.432 23 I N -0.890 119.216 120.570 -0.774 0.000 2.202 23 I HA -0.245 3.928 4.170 0.005 0.000 0.242 23 I C 2.473 178.292 176.117 -0.496 0.000 1.091 23 I CA 0.975 61.706 61.300 -0.950 0.000 1.368 23 I CB -0.221 37.364 38.000 -0.692 0.000 1.058 23 I HN -0.004 nan 8.210 nan 0.000 0.410 24 V N 0.792 120.558 119.914 -0.247 0.000 2.343 24 V HA -0.314 3.809 4.120 0.005 0.000 0.247 24 V C 2.299 178.324 176.094 -0.116 0.000 1.051 24 V CA 2.006 64.248 62.300 -0.098 0.000 1.036 24 V CB -0.746 31.113 31.823 0.061 0.000 0.654 24 V HN 0.388 nan 8.190 nan 0.000 0.451 25 F N 1.485 121.246 119.950 -0.314 0.000 2.095 25 F HA -0.190 4.340 4.527 0.005 0.000 0.298 25 F C 2.506 178.055 175.800 -0.418 0.000 1.104 25 F CA 2.057 59.795 58.000 -0.437 0.000 1.232 25 F CB -0.531 37.876 39.000 -0.988 0.000 0.987 25 F HN 0.104 nan 8.300 nan 0.000 0.475 26 S N -0.263 115.008 115.700 -0.715 0.000 2.387 26 S HA -0.060 4.412 4.470 0.005 0.000 0.226 26 S C 1.639 175.921 174.600 -0.531 0.000 1.026 26 S CA 1.047 58.732 58.200 -0.857 0.000 0.972 26 S CB -0.103 62.404 63.200 -1.156 0.000 0.814 26 S HN 0.287 nan 8.310 nan 0.000 0.477 27 K N 0.463 120.625 120.400 -0.397 0.000 2.402 27 K HA 0.193 4.516 4.320 0.005 0.000 0.204 27 K C -0.320 176.189 176.600 -0.152 0.000 1.056 27 K CA 0.203 56.359 56.287 -0.219 0.000 1.069 27 K CB 0.318 32.708 32.500 -0.182 0.000 0.888 27 K HN 0.118 nan 8.250 nan 0.000 0.546 28 D N 2.046 122.349 120.400 -0.162 0.000 2.811 28 D HA -0.208 4.435 4.640 0.005 0.000 0.231 28 D C -0.598 175.674 176.300 -0.047 0.000 1.157 28 D CA 1.133 55.079 54.000 -0.089 0.000 0.716 28 D CB -0.643 40.112 40.800 -0.076 0.000 1.077 28 D HN 0.322 nan 8.370 nan 0.000 0.428 29 Q N -0.066 119.704 119.800 -0.050 0.000 2.280 29 Q HA 0.291 4.634 4.340 0.005 0.000 0.259 29 Q C -1.271 174.737 176.000 0.014 0.000 0.964 29 Q CA -0.883 54.916 55.803 -0.008 0.000 0.844 29 Q CB 0.646 29.366 28.738 -0.030 0.000 1.334 29 Q HN 0.135 nan 8.270 nan 0.000 0.423 30 F N 6.559 126.465 119.950 -0.073 0.000 2.506 30 F HA 0.336 4.867 4.527 0.008 0.000 0.371 30 F C -1.689 174.072 175.800 -0.065 0.000 1.078 30 F CA -1.151 56.806 58.000 -0.072 0.000 1.195 30 F CB 0.561 39.530 39.000 -0.053 0.000 1.099 30 F HN 0.454 nan 8.300 nan 0.000 0.548 36 P HA 0.242 nan 4.420 nan 0.000 0.274 36 P C 0.897 178.190 177.300 -0.011 0.000 1.246 36 P CA 0.909 64.006 63.100 -0.004 0.000 0.795 36 P CB 0.840 32.556 31.700 0.027 0.000 1.006 37 T N -1.859 112.681 114.554 -0.023 0.000 2.708 37 T HA -0.015 4.338 4.350 0.005 0.000 0.266 37 T C 0.968 175.636 174.700 -0.053 0.000 1.037 37 T CA 1.099 63.170 62.100 -0.048 0.000 1.146 37 T CB -0.791 68.030 68.868 -0.078 0.000 0.865 37 T HN 0.455 nan 8.240 nan 0.000 0.435 38 V N -1.378 118.515 119.914 -0.036 0.000 2.709 38 V HA 0.717 4.840 4.120 0.005 0.000 0.308 38 V C -0.378 175.753 176.094 0.063 0.000 1.062 38 V CA -1.960 60.337 62.300 -0.003 0.000 0.901 38 V CB 1.205 32.998 31.823 -0.050 0.000 1.003 38 V HN 0.233 nan 8.190 nan 0.000 0.425 39 F N 4.327 124.236 119.950 -0.069 0.000 2.563 39 F HA 0.341 4.872 4.527 0.006 0.000 0.363 39 F C 1.098 176.858 175.800 -0.067 0.000 1.123 39 F CA -0.492 57.466 58.000 -0.069 0.000 1.307 39 F CB 0.602 39.563 39.000 -0.065 0.000 1.115 39 F HN 0.950 nan 8.300 nan 0.000 0.592 40 E N 4.036 123.842 120.200 -0.656 0.000 2.438 40 E HA -0.045 4.308 4.350 0.005 0.000 0.261 40 E C -0.620 175.556 176.600 -0.706 0.000 1.103 40 E CA -0.394 55.637 56.400 -0.615 0.000 0.959 40 E CB -0.062 29.346 29.700 -0.486 0.000 0.958 40 E HN 0.683 nan 8.360 nan 0.000 0.447 41 N N 1.234 119.686 118.700 -0.414 0.000 2.411 41 N HA -0.001 4.742 4.740 0.005 0.000 0.261 41 N C -1.423 173.943 175.510 -0.240 0.000 1.248 41 N CA 0.483 53.334 53.050 -0.332 0.000 0.885 41 N CB 0.141 38.453 38.487 -0.292 0.000 1.062 41 N HN 0.377 nan 8.380 nan 0.000 0.471 42 Y N 2.437 122.564 120.300 -0.289 0.000 2.441 42 Y HA 0.417 4.971 4.550 0.005 0.000 0.334 42 Y C -1.166 174.718 175.900 -0.027 0.000 1.061 42 Y CA -0.780 57.228 58.100 -0.154 0.000 1.032 42 Y CB 1.136 39.547 38.460 -0.081 0.000 1.266 42 Y HN 0.348 nan 8.280 nan 0.000 0.441 43 I N 5.415 125.817 120.570 -0.279 0.000 2.382 43 I HA 0.623 4.796 4.170 0.005 0.000 0.286 43 I C -0.253 175.806 176.117 -0.097 0.000 1.002 43 I CA -0.721 60.533 61.300 -0.077 0.000 1.135 43 I CB 1.448 39.387 38.000 -0.101 0.000 1.288 43 I HN 0.719 nan 8.210 nan 0.000 0.448 44 A N 5.622 128.565 122.820 0.205 0.000 2.304 44 A HA 0.483 4.806 4.320 0.005 0.000 0.301 44 A C -0.619 177.039 177.584 0.123 0.000 1.132 44 A CA -0.572 51.594 52.037 0.214 0.000 0.819 44 A CB 0.437 19.627 19.000 0.317 0.000 1.094 44 A HN 0.638 nan 8.150 nan 0.000 0.492 45 D N 1.201 121.637 120.400 0.060 0.000 2.256 45 D HA 0.515 5.158 4.640 0.005 0.000 0.240 45 D C -1.027 175.326 176.300 0.089 0.000 1.062 45 D CA 0.345 54.379 54.000 0.058 0.000 0.832 45 D CB 1.967 42.775 40.800 0.014 0.000 1.135 45 D HN 0.476 nan 8.370 nan 0.000 0.484 46 I N 1.268 121.911 120.570 0.122 0.000 2.656 46 I HA 0.124 4.297 4.170 0.005 0.000 0.292 46 I C -1.227 174.954 176.117 0.106 0.000 1.144 46 I CA -0.708 60.682 61.300 0.151 0.000 1.038 46 I CB 2.024 40.180 38.000 0.260 0.000 1.244 46 I HN 0.171 nan 8.210 nan 0.000 0.420 47 E N 7.706 127.961 120.200 0.091 0.000 2.133 47 E HA 0.521 4.874 4.350 0.005 0.000 0.274 47 E C -1.181 175.463 176.600 0.072 0.000 0.930 47 E CA -0.655 55.787 56.400 0.069 0.000 0.770 47 E CB 2.260 31.991 29.700 0.052 0.000 1.104 47 E HN 0.384 nan 8.360 nan 0.000 0.403 48 V N -1.101 118.852 119.914 0.064 0.000 2.841 48 V HA 0.392 4.515 4.120 0.005 0.000 0.310 48 V C -0.516 175.608 176.094 0.050 0.000 1.090 48 V CA -1.051 61.284 62.300 0.060 0.000 0.930 48 V CB 1.589 33.450 31.823 0.063 0.000 1.014 48 V HN 0.634 nan 8.190 nan 0.000 0.425 49 D N 2.660 123.088 120.400 0.047 0.000 2.811 49 D HA -0.159 4.484 4.640 0.005 0.000 0.231 49 D C 1.323 177.644 176.300 0.036 0.000 1.157 49 D CA 2.381 56.405 54.000 0.042 0.000 0.716 49 D CB -1.367 39.461 40.800 0.046 0.000 1.077 49 D HN 2.182 nan 8.370 nan 0.000 0.428 50 G N -0.837 107.984 108.800 0.035 0.000 2.143 50 G HA2 -0.362 3.601 3.960 0.005 0.000 0.249 50 G HA3 -0.362 3.601 3.960 0.005 0.000 0.249 50 G C 0.166 175.084 174.900 0.030 0.000 0.981 50 G CA 0.674 45.792 45.100 0.030 0.000 0.665 50 G HN 0.492 nan 8.290 nan 0.000 0.528 51 K N 0.474 120.895 120.400 0.034 0.000 2.221 51 K HA 0.481 4.804 4.320 0.005 0.000 0.258 51 K C -0.103 176.520 176.600 0.039 0.000 0.944 51 K CA -0.730 55.577 56.287 0.034 0.000 0.823 51 K CB 1.351 33.871 32.500 0.034 0.000 1.113 51 K HN 0.134 nan 8.250 nan 0.000 0.431 52 Q N 2.131 121.952 119.800 0.035 0.000 2.274 52 Q HA 0.311 4.654 4.340 0.005 0.000 0.256 52 Q C -0.514 175.511 176.000 0.043 0.000 0.927 52 Q CA -0.471 55.355 55.803 0.039 0.000 0.939 52 Q CB 1.750 30.505 28.738 0.030 0.000 1.201 52 Q HN 0.280 nan 8.270 nan 0.000 0.426 53 V N 2.371 122.318 119.914 0.056 0.000 2.604 53 V HA 0.289 4.412 4.120 0.005 0.000 0.305 53 V C -0.333 175.807 176.094 0.075 0.000 1.043 53 V CA -0.841 61.497 62.300 0.064 0.000 0.888 53 V CB 2.237 34.103 31.823 0.073 0.000 0.995 53 V HN 0.693 nan 8.190 nan 0.000 0.429 54 E N 3.349 123.590 120.200 0.069 0.000 2.134 54 E HA 0.481 4.834 4.350 0.005 0.000 0.278 54 E C -1.240 175.425 176.600 0.109 0.000 0.959 54 E CA -0.676 55.769 56.400 0.076 0.000 0.783 54 E CB 2.050 31.778 29.700 0.046 0.000 1.095 54 E HN 0.369 nan 8.360 nan 0.000 0.399 55 L N 3.173 124.490 121.223 0.156 0.000 2.295 55 L HA 0.428 4.770 4.340 0.005 0.000 0.281 55 L C -0.647 176.372 176.870 0.247 0.000 1.018 55 L CA -0.422 54.541 54.840 0.206 0.000 0.841 55 L CB 1.009 43.227 42.059 0.265 0.000 1.218 55 L HN 0.582 nan 8.230 nan 0.000 0.424 56 A N 6.176 129.145 122.820 0.249 0.000 2.409 56 A HA 0.547 4.870 4.320 0.005 0.000 0.267 56 A C -0.537 177.302 177.584 0.426 0.000 1.127 56 A CA -0.238 51.983 52.037 0.307 0.000 0.795 56 A CB -0.110 19.121 19.000 0.384 0.000 1.061 56 A HN 0.711 nan 8.150 nan 0.000 0.502 57 L N 2.688 124.136 121.223 0.374 0.000 2.276 57 L HA 0.312 4.655 4.340 0.005 0.000 0.286 57 L C -1.219 175.852 176.870 0.334 0.000 1.024 57 L CA -0.262 54.821 54.840 0.405 0.000 0.826 57 L CB 0.799 43.109 42.059 0.418 0.000 1.211 57 L HN 0.756 nan 8.230 nan 0.000 0.422 58 W N 2.612 123.985 121.300 0.121 0.000 2.283 58 W HA 0.292 4.954 4.660 0.004 0.000 0.317 58 W C 0.318 176.871 176.519 0.058 0.000 1.042 58 W CA -0.415 56.970 57.345 0.067 0.000 1.348 58 W CB 0.834 30.316 29.460 0.036 0.000 1.216 58 W HN 0.332 nan 8.180 nan 0.000 0.404 59 D N 1.763 122.278 120.400 0.191 0.000 2.313 59 D HA 0.417 5.060 4.640 0.005 0.000 0.247 59 D C 0.104 176.446 176.300 0.069 0.000 1.094 59 D CA 0.303 54.377 54.000 0.123 0.000 0.925 59 D CB 1.283 42.148 40.800 0.107 0.000 1.188 59 D HN 0.306 nan 8.370 nan 0.000 0.430 60 T N -1.088 113.478 114.554 0.019 0.000 2.896 60 T HA 0.758 5.111 4.350 0.005 0.000 0.297 60 T C -0.615 174.042 174.700 -0.071 0.000 1.108 60 T CA -1.032 61.053 62.100 -0.024 0.000 1.004 60 T CB 1.367 70.227 68.868 -0.012 0.000 1.159 60 T HN 0.344 nan 8.240 nan 0.000 0.499 61 A N 0.542 123.289 122.820 -0.122 0.000 2.328 61 A HA 0.667 4.990 4.320 0.005 0.000 0.284 61 A C 1.394 179.015 177.584 0.061 0.000 1.160 61 A CA -0.188 51.733 52.037 -0.193 0.000 0.818 61 A CB 0.074 18.625 19.000 -0.747 0.000 1.087 61 A HN 1.269 nan 8.150 nan 0.000 0.504 62 G N 1.173 110.038 108.800 0.108 0.000 2.551 62 G HA2 0.054 4.017 3.960 0.005 0.000 0.216 62 G HA3 0.054 4.017 3.960 0.005 0.000 0.216 62 G C 0.669 175.838 174.900 0.449 0.000 1.137 62 G CA 0.108 45.374 45.100 0.277 0.000 0.798 62 G HN 0.782 nan 8.290 nan 0.000 0.536 63 Q N 0.020 120.056 119.800 0.394 0.000 2.392 63 Q HA 0.137 4.480 4.340 0.005 0.000 0.262 63 Q C 1.005 177.202 176.000 0.328 0.000 1.003 63 Q CA -0.164 55.861 55.803 0.371 0.000 0.888 63 Q CB 1.324 30.290 28.738 0.380 0.000 1.260 63 Q HN 0.425 nan 8.270 nan 0.000 0.435 64 E N 1.985 122.289 120.200 0.172 0.000 2.209 64 E HA -0.246 4.107 4.350 0.005 0.000 0.196 64 E C 0.213 176.827 176.600 0.024 0.000 0.993 64 E CA 1.499 57.945 56.400 0.076 0.000 0.819 64 E CB 0.247 29.959 29.700 0.019 0.000 0.745 64 E HN 0.627 nan 8.360 nan 0.000 0.477 65 D N -0.774 119.593 120.400 -0.056 0.000 2.263 65 D HA -0.177 4.466 4.640 0.005 0.000 0.208 65 D C 0.510 176.593 176.300 -0.362 0.000 0.971 65 D CA 0.967 54.806 54.000 -0.269 0.000 0.867 65 D CB -0.088 40.436 40.800 -0.460 0.000 0.929 65 D HN 0.402 nan 8.370 nan 0.000 0.492 66 Y N 0.173 120.511 120.300 0.062 0.000 2.485 66 Y HA 0.162 4.715 4.550 0.005 0.000 0.260 66 Y C 1.201 177.138 175.900 0.061 0.000 1.173 66 Y CA -0.356 57.780 58.100 0.060 0.000 1.252 66 Y CB 0.274 38.777 38.460 0.073 0.000 1.123 66 Y HN -0.185 nan 8.280 nan 0.000 0.524 67 D N 0.633 121.122 120.400 0.148 0.000 2.149 67 D HA -0.156 4.487 4.640 0.005 0.000 0.198 67 D C 1.947 178.302 176.300 0.093 0.000 0.990 67 D CA 1.315 55.384 54.000 0.115 0.000 0.839 67 D CB 0.033 40.865 40.800 0.053 0.000 0.948 67 D HN 0.333 nan 8.370 nan 0.000 0.460 68 R N -0.384 120.156 120.500 0.067 0.000 2.075 68 R HA -0.019 4.324 4.340 0.005 0.000 0.232 68 R C 1.699 178.028 176.300 0.048 0.000 1.126 68 R CA 0.592 56.725 56.100 0.055 0.000 0.963 68 R CB -0.008 30.313 30.300 0.035 0.000 0.858 68 R HN 0.158 nan 8.270 nan 0.000 0.435 69 L N 0.044 121.304 121.223 0.061 0.000 2.416 69 L HA 0.092 4.435 4.340 0.005 0.000 0.216 69 L C 2.213 179.074 176.870 -0.015 0.000 1.098 69 L CA 0.984 55.848 54.840 0.040 0.000 0.840 69 L CB -0.815 41.292 42.059 0.081 0.000 0.981 69 L HN 0.123 nan 8.230 nan 0.000 0.462 70 R N 0.865 121.360 120.500 -0.008 0.000 2.091 70 R HA -0.161 4.182 4.340 0.005 0.000 0.238 70 R C -0.580 175.469 176.300 -0.418 0.000 1.136 70 R CA 1.586 57.613 56.100 -0.122 0.000 0.959 70 R CB -0.807 29.495 30.300 0.004 0.000 0.856 70 R HN 0.201 nan 8.270 nan 0.000 0.437 71 P HA -0.120 nan 4.420 nan 0.000 0.223 71 P C 0.600 177.621 177.300 -0.465 0.000 1.144 71 P CA 0.796 63.472 63.100 -0.708 0.000 0.783 71 P CB 0.036 31.200 31.700 -0.893 0.000 0.771 72 L N -1.220 119.850 121.223 -0.256 0.000 2.265 72 L HA -0.111 4.232 4.340 0.005 0.000 0.215 72 L C 2.051 178.865 176.870 -0.093 0.000 1.117 72 L CA 1.784 56.560 54.840 -0.107 0.000 0.782 72 L CB -1.513 40.535 42.059 -0.018 0.000 0.914 72 L HN -0.069 nan 8.230 nan 0.000 0.441 73 S N -2.231 113.329 115.700 -0.234 0.000 2.528 73 S HA -0.003 4.470 4.470 0.005 0.000 0.219 73 S C 1.548 175.910 174.600 -0.397 0.000 0.985 73 S CA 0.099 58.194 58.200 -0.174 0.000 0.914 73 S CB -0.145 63.006 63.200 -0.083 0.000 0.776 73 S HN 0.353 nan 8.310 nan 0.000 0.526 74 Y N 1.325 121.495 120.300 -0.217 0.000 2.420 74 Y HA 0.200 4.753 4.550 0.005 0.000 0.292 74 Y C -1.826 173.954 175.900 -0.200 0.000 1.119 74 Y CA -1.561 56.419 58.100 -0.201 0.000 1.229 74 Y CB -2.011 36.372 38.460 -0.128 0.000 1.026 74 Y HN 0.114 nan 8.280 nan 0.000 0.554 75 P HA -0.048 nan 4.420 nan 0.000 0.261 75 P C -0.023 177.196 177.300 -0.135 0.000 1.173 75 P CA 1.092 64.157 63.100 -0.057 0.000 0.760 75 P CB 0.210 31.878 31.700 -0.053 0.000 0.783 76 D N -0.247 120.109 120.400 -0.073 0.000 2.911 76 D HA -0.136 4.507 4.640 0.005 0.000 0.227 76 D C -0.413 175.812 176.300 -0.124 0.000 1.164 76 D CA 1.151 55.102 54.000 -0.082 0.000 0.782 76 D CB -1.953 38.804 40.800 -0.070 0.000 1.094 76 D HN 0.326 nan 8.370 nan 0.000 0.425 77 T N 0.655 115.131 114.554 -0.129 0.000 2.916 77 T HA 0.072 4.425 4.350 0.005 0.000 0.303 77 T C 1.252 175.906 174.700 -0.076 0.000 1.025 77 T CA -0.122 61.899 62.100 -0.132 0.000 1.142 77 T CB 1.161 69.981 68.868 -0.079 0.000 0.947 77 T HN -0.009 nan 8.240 nan 0.000 0.544 78 D N 1.037 121.396 120.400 -0.068 0.000 2.338 78 D HA 0.174 4.817 4.640 0.005 0.000 0.208 78 D C 0.411 176.670 176.300 -0.068 0.000 0.997 78 D CA 0.497 54.465 54.000 -0.054 0.000 0.880 78 D CB 0.731 41.508 40.800 -0.038 0.000 0.980 78 D HN 0.290 nan 8.370 nan 0.000 0.509 79 V N 0.987 120.863 119.914 -0.064 0.000 3.077 79 V HA 0.298 4.421 4.120 0.005 0.000 0.299 79 V C -1.958 174.105 176.094 -0.051 0.000 1.276 79 V CA -0.806 61.443 62.300 -0.085 0.000 0.993 79 V CB 2.786 34.529 31.823 -0.132 0.000 1.076 79 V HN -0.182 nan 8.190 nan 0.000 0.434 80 I N 6.204 126.745 120.570 -0.048 0.000 2.378 80 I HA 0.437 4.610 4.170 0.005 0.000 0.291 80 I C -0.359 175.728 176.117 -0.049 0.000 0.992 80 I CA -0.465 60.825 61.300 -0.016 0.000 1.154 80 I CB 1.707 39.712 38.000 0.009 0.000 1.315 80 I HN 0.496 nan 8.210 nan 0.000 0.448 81 L N 6.817 128.001 121.223 -0.066 0.000 2.257 81 L HA 0.454 4.797 4.340 0.005 0.000 0.290 81 L C 0.015 176.834 176.870 -0.086 0.000 1.044 81 L CA -0.116 54.652 54.840 -0.119 0.000 0.810 81 L CB 1.155 43.091 42.059 -0.204 0.000 1.193 81 L HN 0.505 nan 8.230 nan 0.000 0.425 82 M N 4.114 123.683 119.600 -0.052 0.000 2.101 82 M HA 0.395 4.878 4.480 0.005 0.000 0.340 82 M C -1.222 175.059 176.300 -0.030 0.000 1.057 82 M CA -0.219 55.056 55.300 -0.042 0.000 0.984 82 M CB 1.009 33.642 32.600 0.056 0.000 1.560 82 M HN 0.621 nan 8.290 nan 0.000 0.435 83 C N 5.296 124.523 119.300 -0.122 0.000 2.454 83 C HA 0.820 5.282 4.460 0.005 0.000 0.336 83 C C -0.414 174.580 174.990 0.008 0.000 1.189 83 C CA -0.632 58.317 59.018 -0.115 0.000 1.877 83 C CB 0.965 28.595 27.740 -0.184 0.000 2.348 83 C HN 0.873 nan 8.230 nan 0.000 0.508 84 F N -0.099 119.835 119.950 -0.026 0.000 2.640 84 F HA 0.794 5.322 4.527 0.003 0.000 0.324 84 F C -0.298 175.508 175.800 0.009 0.000 1.077 84 F CA -0.887 57.117 58.000 0.008 0.000 0.965 84 F CB 1.008 40.035 39.000 0.045 0.000 1.351 84 F HN 0.418 nan 8.300 nan 0.000 0.487 85 S N 0.981 116.754 115.700 0.122 0.000 2.462 85 S HA 0.472 4.945 4.470 0.005 0.000 0.294 85 S C 0.779 175.474 174.600 0.159 0.000 1.144 85 S CA -0.726 57.481 58.200 0.012 0.000 1.088 85 S CB 0.605 63.836 63.200 0.052 0.000 1.009 85 S HN 0.725 nan 8.310 nan 0.000 0.484 86 I N 2.811 123.407 120.570 0.043 0.000 2.567 86 I HA -0.117 4.056 4.170 0.005 0.000 0.257 86 I C 1.903 178.083 176.117 0.104 0.000 1.184 86 I CA 1.108 62.494 61.300 0.143 0.000 1.451 86 I CB -0.128 37.911 38.000 0.066 0.000 1.089 86 I HN 0.737 nan 8.210 nan 0.000 0.441 87 D N -0.482 119.962 120.400 0.072 0.000 2.349 87 D HA -0.071 4.572 4.640 0.005 0.000 0.224 87 D C 0.747 177.087 176.300 0.066 0.000 1.029 87 D CA 0.328 54.363 54.000 0.058 0.000 0.879 87 D CB 0.179 41.009 40.800 0.049 0.000 0.906 87 D HN 0.099 nan 8.370 nan 0.000 0.528 88 S N 0.543 116.300 115.700 0.095 0.000 2.389 88 S HA 0.368 4.841 4.470 0.005 0.000 0.201 88 S C -2.184 172.460 174.600 0.073 0.000 1.422 88 S CA -1.212 57.044 58.200 0.093 0.000 1.216 88 S CB 1.433 64.703 63.200 0.116 0.000 1.130 88 S HN -0.216 nan 8.310 nan 0.000 0.465 89 P HA -0.065 nan 4.420 nan 0.000 0.219 89 P C 0.713 177.961 177.300 -0.087 0.000 1.146 89 P CA 1.037 64.018 63.100 -0.199 0.000 0.808 89 P CB 0.140 31.675 31.700 -0.276 0.000 0.779 90 D N -0.598 119.844 120.400 0.071 0.000 2.178 90 D HA -0.121 4.522 4.640 0.005 0.000 0.201 90 D C 2.100 178.461 176.300 0.101 0.000 0.980 90 D CA 1.610 55.681 54.000 0.119 0.000 0.842 90 D CB -0.628 40.281 40.800 0.181 0.000 0.948 90 D HN 0.250 nan 8.370 nan 0.000 0.472 91 S N 0.111 115.887 115.700 0.126 0.000 2.402 91 S HA -0.125 4.348 4.470 0.005 0.000 0.229 91 S C 1.952 176.654 174.600 0.169 0.000 1.021 91 S CA 0.391 58.709 58.200 0.196 0.000 0.974 91 S CB -0.410 62.933 63.200 0.239 0.000 0.800 91 S HN 0.195 nan 8.310 nan 0.000 0.484 92 L N 1.900 123.113 121.223 -0.017 0.000 2.056 92 L HA 0.060 4.403 4.340 0.005 0.000 0.207 92 L C 2.438 179.240 176.870 -0.115 0.000 1.078 92 L CA 1.820 56.474 54.840 -0.309 0.000 0.749 92 L CB -0.735 40.921 42.059 -0.671 0.000 0.901 92 L HN 0.138 nan 8.230 nan 0.000 0.433 93 E N -0.136 120.054 120.200 -0.017 0.000 2.204 93 E HA -0.155 4.197 4.350 0.005 0.000 0.194 93 E C 1.759 178.382 176.600 0.039 0.000 0.989 93 E CA 0.688 57.108 56.400 0.033 0.000 0.824 93 E CB -0.427 29.313 29.700 0.067 0.000 0.756 93 E HN 0.570 nan 8.360 nan 0.000 0.477 94 N N 0.778 119.529 118.700 0.086 0.000 2.512 94 N HA -0.066 4.677 4.740 0.005 0.000 0.183 94 N C 1.632 177.265 175.510 0.205 0.000 1.073 94 N CA 0.246 53.363 53.050 0.112 0.000 0.911 94 N CB 0.034 38.635 38.487 0.189 0.000 0.964 94 N HN 0.177 nan 8.380 nan 0.000 0.447 95 I N 1.848 122.551 120.570 0.222 0.000 2.113 95 I HA -0.160 4.013 4.170 0.005 0.000 0.238 95 I C -0.601 175.608 176.117 0.152 0.000 1.070 95 I CA 1.508 62.961 61.300 0.254 0.000 1.332 95 I CB -2.212 35.875 38.000 0.145 0.000 1.044 95 I HN 0.059 nan 8.210 nan 0.000 0.402 96 P HA -0.074 nan 4.420 nan 0.000 0.227 96 P C 1.360 178.665 177.300 0.008 0.000 1.161 96 P CA 1.165 64.286 63.100 0.035 0.000 0.788 96 P CB 0.097 31.803 31.700 0.009 0.000 0.822 97 E N 0.176 120.370 120.200 -0.010 0.000 2.076 97 E HA -0.079 4.274 4.350 0.005 0.000 0.190 97 E C 1.908 178.446 176.600 -0.104 0.000 0.979 97 E CA 1.046 57.415 56.400 -0.053 0.000 0.807 97 E CB 0.167 29.831 29.700 -0.060 0.000 0.761 97 E HN 0.327 nan 8.360 nan 0.000 0.454 98 K N -1.123 119.177 120.400 -0.167 0.000 2.418 98 K HA 0.025 4.348 4.320 0.005 0.000 0.208 98 K C 1.883 178.279 176.600 -0.340 0.000 1.261 98 K CA -0.044 56.023 56.287 -0.367 0.000 0.874 98 K CB -0.108 31.988 32.500 -0.674 0.000 1.451 98 K HN -0.046 nan 8.250 nan 0.000 0.466 99 W N 1.515 122.858 121.300 0.072 0.000 2.409 99 W HA -0.038 4.625 4.660 0.005 0.000 0.299 99 W C 2.116 178.678 176.519 0.071 0.000 1.203 99 W CA 1.169 58.569 57.345 0.091 0.000 1.298 99 W CB -0.277 29.244 29.460 0.102 0.000 1.127 99 W HN 0.111 nan 8.180 nan 0.000 0.528 100 T N 0.414 115.110 114.554 0.236 0.000 2.737 100 T HA -0.113 4.240 4.350 0.005 0.000 0.265 100 T C -0.731 174.022 174.700 0.088 0.000 1.038 100 T CA 1.414 63.603 62.100 0.147 0.000 1.144 100 T CB -1.635 67.297 68.868 0.107 0.000 0.866 100 T HN -0.068 nan 8.240 nan 0.000 0.434 101 P HA -0.072 nan 4.420 nan 0.000 0.216 101 P C 1.422 178.752 177.300 0.050 0.000 1.150 101 P CA 1.055 64.169 63.100 0.024 0.000 0.837 101 P CB 0.020 31.710 31.700 -0.016 0.000 0.786 102 E N -0.319 119.930 120.200 0.081 0.000 2.028 102 E HA -0.132 4.221 4.350 0.005 0.000 0.191 102 E C 1.826 178.553 176.600 0.212 0.000 0.988 102 E CA 1.141 57.651 56.400 0.185 0.000 0.799 102 E CB -0.428 29.417 29.700 0.242 0.000 0.755 102 E HN -0.085 nan 8.360 nan 0.000 0.447 103 V N 1.600 121.587 119.914 0.121 0.000 2.407 103 V HA -0.210 3.913 4.120 0.005 0.000 0.248 103 V C 2.269 178.330 176.094 -0.056 0.000 1.055 103 V CA 1.651 63.903 62.300 -0.080 0.000 1.049 103 V CB -0.370 31.451 31.823 -0.003 0.000 0.662 103 V HN 0.209 nan 8.190 nan 0.000 0.455 104 K N -0.820 119.583 120.400 0.006 0.000 2.288 104 K HA -0.112 4.211 4.320 0.005 0.000 0.201 104 K C 2.047 178.614 176.600 -0.054 0.000 1.048 104 K CA 0.888 57.163 56.287 -0.019 0.000 0.956 104 K CB -0.558 31.941 32.500 -0.002 0.000 0.746 104 K HN 0.606 nan 8.250 nan 0.000 0.461 105 H N -0.223 118.751 119.070 -0.159 0.000 2.357 105 H HA -0.066 4.493 4.556 0.005 0.000 0.301 105 H C 1.313 176.391 175.328 -0.416 0.000 1.082 105 H CA 1.568 57.417 56.048 -0.332 0.000 1.342 105 H CB 0.115 29.575 29.762 -0.504 0.000 1.389 105 H HN 0.080 nan 8.280 nan 0.000 0.511 106 F N -0.527 119.395 119.950 -0.047 0.000 2.530 106 F HA 0.127 4.657 4.527 0.005 0.000 0.292 106 F C 1.511 177.232 175.800 -0.133 0.000 1.109 106 F CA 0.218 58.173 58.000 -0.074 0.000 1.450 106 F CB 0.396 39.407 39.000 0.017 0.000 1.114 106 F HN 0.070 nan 8.300 nan 0.000 0.560 107 C N 1.797 121.085 119.300 -0.021 0.000 3.465 107 C HA 0.265 4.728 4.460 0.005 0.000 0.193 107 C C -1.147 173.810 174.990 -0.055 0.000 1.515 107 C CA -1.236 57.752 59.018 -0.050 0.000 1.340 107 C CB -0.251 27.430 27.740 -0.098 0.000 1.928 107 C HN 0.110 nan 8.230 nan 0.000 0.510 108 P HA -0.110 nan 4.420 nan 0.000 0.219 108 P C 0.630 177.913 177.300 -0.028 0.000 1.146 108 P CA 1.656 64.725 63.100 -0.052 0.000 0.808 108 P CB 0.263 31.923 31.700 -0.068 0.000 0.779 109 N N -1.094 117.592 118.700 -0.024 0.000 2.197 109 N HA 0.098 4.841 4.740 0.005 0.000 0.228 109 N C -0.243 175.264 175.510 -0.005 0.000 1.212 109 N CA -0.082 52.962 53.050 -0.009 0.000 0.883 109 N CB 1.188 39.670 38.487 -0.009 0.000 1.107 109 N HN -0.006 nan 8.380 nan 0.000 0.519 110 V N 3.956 123.861 119.914 -0.016 0.000 2.555 110 V HA 0.182 4.305 4.120 0.005 0.000 0.286 110 V C -1.804 174.284 176.094 -0.010 0.000 1.044 110 V CA -1.145 61.142 62.300 -0.022 0.000 1.026 110 V CB 0.991 32.793 31.823 -0.035 0.000 0.981 110 V HN 0.056 nan 8.190 nan 0.000 0.480 111 P HA 0.268 nan 4.420 nan 0.000 0.268 111 P C -0.729 176.562 177.300 -0.016 0.000 1.205 111 P CA 0.095 63.194 63.100 -0.003 0.000 0.771 111 P CB 0.811 32.444 31.700 -0.111 0.000 0.858 112 I N 3.379 123.979 120.570 0.050 0.000 2.433 112 I HA 0.305 4.478 4.170 0.005 0.000 0.292 112 I C 0.146 176.314 176.117 0.084 0.000 1.001 112 I CA -1.036 60.292 61.300 0.047 0.000 1.119 112 I CB 1.568 39.611 38.000 0.071 0.000 1.289 112 I HN 0.068 nan 8.210 nan 0.000 0.438 113 I N 6.641 127.227 120.570 0.027 0.000 2.336 113 I HA 0.266 4.439 4.170 0.005 0.000 0.292 113 I C -0.218 175.932 176.117 0.055 0.000 0.991 113 I CA -0.739 60.589 61.300 0.046 0.000 1.227 113 I CB 1.214 39.176 38.000 -0.064 0.000 1.366 113 I HN 0.345 nan 8.210 nan 0.000 0.466 114 L N 8.414 129.725 121.223 0.147 0.000 2.276 114 L HA 0.473 4.816 4.340 0.005 0.000 0.286 114 L C -0.462 176.519 176.870 0.186 0.000 1.061 114 L CA 0.006 54.985 54.840 0.232 0.000 0.807 114 L CB 1.197 43.475 42.059 0.366 0.000 1.177 114 L HN 0.320 nan 8.230 nan 0.000 0.429 115 V N 4.736 124.677 119.914 0.046 0.000 2.483 115 V HA 0.567 4.690 4.120 0.005 0.000 0.297 115 V C 0.531 176.347 176.094 -0.463 0.000 1.027 115 V CA -0.568 61.610 62.300 -0.204 0.000 0.855 115 V CB 1.447 33.118 31.823 -0.253 0.000 0.995 115 V HN 0.888 nan 8.190 nan 0.000 0.424 116 G N 3.549 111.985 108.800 -0.607 0.000 2.356 116 G HA2 0.355 4.318 3.960 0.005 0.000 0.300 116 G HA3 0.355 4.318 3.960 0.005 0.000 0.300 116 G C -0.193 174.372 174.900 -0.559 0.000 1.107 116 G CA -0.316 44.166 45.100 -1.029 0.000 0.960 116 G HN 0.566 nan 8.290 nan 0.000 0.418 117 N N 1.045 119.436 118.700 -0.515 0.000 2.434 117 N HA 0.282 5.025 4.740 0.005 0.000 0.266 117 N C 0.506 175.908 175.510 -0.180 0.000 1.223 117 N CA -0.382 52.507 53.050 -0.268 0.000 0.972 117 N CB 0.793 39.162 38.487 -0.197 0.000 1.207 117 N HN 0.569 nan 8.380 nan 0.000 0.525 118 K N -0.614 119.715 120.400 -0.118 0.000 3.125 118 K HA -0.230 4.093 4.320 0.005 0.000 0.268 118 K C 0.624 177.179 176.600 -0.075 0.000 1.078 118 K CA 0.422 56.660 56.287 -0.082 0.000 0.775 118 K CB -0.897 31.578 32.500 -0.042 0.000 1.253 118 K HN 0.556 nan 8.250 nan 0.000 0.486 119 K N 1.844 122.190 120.400 -0.090 0.000 2.211 119 K HA -0.195 4.128 4.320 0.005 0.000 0.204 119 K C 1.589 178.159 176.600 -0.049 0.000 1.047 119 K CA 2.088 58.337 56.287 -0.064 0.000 0.935 119 K CB 0.026 32.480 32.500 -0.076 0.000 0.728 119 K HN 0.472 nan 8.250 nan 0.000 0.452 120 D N 0.549 120.908 120.400 -0.068 0.000 2.263 120 D HA -0.202 4.440 4.640 0.005 0.000 0.208 120 D C 1.551 177.828 176.300 -0.038 0.000 0.971 120 D CA 0.828 54.790 54.000 -0.063 0.000 0.867 120 D CB -0.166 40.573 40.800 -0.101 0.000 0.929 120 D HN 0.337 nan 8.370 nan 0.000 0.492 121 L N -0.022 121.186 121.223 -0.026 0.000 2.591 121 L HA 0.174 4.517 4.340 0.005 0.000 0.228 121 L C 2.653 179.528 176.870 0.009 0.000 1.133 121 L CA -0.235 54.604 54.840 -0.001 0.000 0.880 121 L CB -0.238 41.828 42.059 0.012 0.000 1.033 121 L HN -0.072 nan 8.230 nan 0.000 0.450 122 R N 0.860 121.363 120.500 0.006 0.000 2.127 122 R HA -0.156 4.187 4.340 0.005 0.000 0.238 122 R C 1.392 177.702 176.300 0.017 0.000 1.134 122 R CA 1.452 57.563 56.100 0.018 0.000 0.975 122 R CB 0.141 30.454 30.300 0.021 0.000 0.865 122 R HN 0.446 nan 8.270 nan 0.000 0.447 123 Q N -0.005 119.802 119.800 0.010 0.000 2.155 123 Q HA 0.057 4.400 4.340 0.005 0.000 0.220 123 Q C -1.054 174.954 176.000 0.013 0.000 0.819 123 Q CA -0.293 55.517 55.803 0.011 0.000 1.032 123 Q CB 0.999 29.741 28.738 0.008 0.000 1.151 123 Q HN 0.241 nan 8.270 nan 0.000 0.487 124 D N 0.719 121.129 120.400 0.016 0.000 2.389 124 D HA -0.069 4.574 4.640 0.005 0.000 0.247 124 D C 1.070 177.392 176.300 0.038 0.000 1.128 124 D CA 0.214 54.230 54.000 0.028 0.000 0.884 124 D CB 1.190 42.011 40.800 0.036 0.000 1.194 124 D HN -0.034 nan 8.370 nan 0.000 0.441 125 E N 2.465 122.694 120.200 0.048 0.000 2.072 125 E HA -0.243 4.110 4.350 0.005 0.000 0.190 125 E C 1.482 178.123 176.600 0.068 0.000 0.982 125 E CA 1.581 58.010 56.400 0.049 0.000 0.803 125 E CB -0.294 29.434 29.700 0.046 0.000 0.755 125 E HN 0.738 nan 8.360 nan 0.000 0.453 126 H N -0.564 118.511 119.070 0.010 0.000 2.353 126 H HA -0.053 4.505 4.556 0.004 0.000 0.300 126 H C 1.765 177.103 175.328 0.016 0.000 1.090 126 H CA 2.441 58.496 56.048 0.013 0.000 1.327 126 H CB -0.394 29.376 29.762 0.013 0.000 1.383 126 H HN 0.175 nan 8.280 nan 0.000 0.508 127 T N 0.674 115.215 114.554 -0.021 0.000 2.674 127 T HA -0.170 4.183 4.350 0.005 0.000 0.265 127 T C 2.077 176.730 174.700 -0.079 0.000 1.039 127 T CA 1.442 63.501 62.100 -0.068 0.000 1.150 127 T CB -0.227 68.648 68.868 0.013 0.000 0.864 127 T HN 0.335 nan 8.240 nan 0.000 0.427 128 R N 0.872 121.350 120.500 -0.035 0.000 2.083 128 R HA -0.090 4.253 4.340 0.005 0.000 0.237 128 R C 2.623 178.895 176.300 -0.046 0.000 1.137 128 R CA 1.633 57.718 56.100 -0.025 0.000 0.951 128 R CB -0.203 30.094 30.300 -0.005 0.000 0.851 128 R HN 0.268 nan 8.270 nan 0.000 0.434 129 R N 0.119 120.580 120.500 -0.064 0.000 2.075 129 R HA -0.166 4.177 4.340 0.005 0.000 0.232 129 R C 2.120 178.361 176.300 -0.099 0.000 1.126 129 R CA 1.874 57.936 56.100 -0.063 0.000 0.963 129 R CB -0.132 30.144 30.300 -0.040 0.000 0.858 129 R HN 0.157 nan 8.270 nan 0.000 0.435 130 E N 0.495 120.578 120.200 -0.195 0.000 2.072 130 E HA -0.133 4.220 4.350 0.005 0.000 0.191 130 E C 1.886 178.428 176.600 -0.097 0.000 0.985 130 E CA 1.282 57.569 56.400 -0.190 0.000 0.801 130 E CB -0.150 29.343 29.700 -0.346 0.000 0.750 130 E HN 0.360 nan 8.360 nan 0.000 0.452 131 L N -0.281 120.895 121.223 -0.077 0.000 2.141 131 L HA -0.063 4.280 4.340 0.005 0.000 0.209 131 L C 2.432 179.290 176.870 -0.020 0.000 1.094 131 L CA 0.900 55.721 54.840 -0.031 0.000 0.763 131 L CB -0.516 41.537 42.059 -0.011 0.000 0.908 131 L HN 0.188 nan 8.230 nan 0.000 0.437 132 A N 1.269 124.074 122.820 -0.025 0.000 1.972 132 A HA -0.225 4.098 4.320 0.005 0.000 0.219 132 A C 2.290 179.864 177.584 -0.016 0.000 1.169 132 A CA 1.842 53.870 52.037 -0.014 0.000 0.635 132 A CB -0.438 18.554 19.000 -0.013 0.000 0.810 132 A HN 0.539 nan 8.150 nan 0.000 0.446 133 K N -1.299 119.086 120.400 -0.025 0.000 2.439 133 K HA 0.009 4.332 4.320 0.005 0.000 0.197 133 K C 0.910 177.495 176.600 -0.024 0.000 1.041 133 K CA 1.143 57.417 56.287 -0.022 0.000 0.970 133 K CB -0.084 32.403 32.500 -0.022 0.000 0.773 133 K HN 0.336 nan 8.250 nan 0.000 0.479 134 M N 1.004 120.589 119.600 -0.025 0.000 2.356 134 M HA 0.189 4.672 4.480 0.005 0.000 0.262 134 M C -0.414 175.874 176.300 -0.020 0.000 1.097 134 M CA 0.284 55.564 55.300 -0.033 0.000 0.991 134 M CB 0.058 32.634 32.600 -0.039 0.000 1.450 134 M HN 0.123 nan 8.290 nan 0.000 0.495 135 K N 1.038 121.432 120.400 -0.010 0.000 3.129 135 K HA -0.198 4.125 4.320 0.005 0.000 0.273 135 K C -0.213 176.398 176.600 0.018 0.000 1.123 135 K CA 0.723 57.010 56.287 0.000 0.000 0.800 135 K CB -1.427 31.070 32.500 -0.006 0.000 1.238 135 K HN 0.543 nan 8.250 nan 0.000 0.492 136 Q N 0.171 119.987 119.800 0.026 0.000 2.418 136 Q HA 0.490 4.833 4.340 0.005 0.000 0.276 136 Q C -0.339 175.689 176.000 0.046 0.000 1.081 136 Q CA -0.947 54.892 55.803 0.060 0.000 0.864 136 Q CB 2.046 30.829 28.738 0.074 0.000 1.384 136 Q HN 0.339 nan 8.270 nan 0.000 0.467 137 E N -0.917 119.321 120.200 0.062 0.000 2.433 137 E HA 0.539 4.892 4.350 0.005 0.000 0.278 137 E C -2.847 173.777 176.600 0.039 0.000 0.976 137 E CA -2.347 54.078 56.400 0.042 0.000 0.793 137 E CB 1.530 31.256 29.700 0.044 0.000 1.311 137 E HN 0.143 nan 8.360 nan 0.000 0.460 138 P HA -0.033 nan 4.420 nan 0.000 0.268 138 P C -0.381 176.942 177.300 0.038 0.000 1.208 138 P CA -0.316 62.806 63.100 0.037 0.000 0.777 138 P CB 0.409 32.132 31.700 0.039 0.000 0.875 139 V N 3.867 123.808 119.914 0.046 0.000 2.599 139 V HA -0.036 4.087 4.120 0.005 0.000 0.300 139 V C 1.206 177.354 176.094 0.089 0.000 1.034 139 V CA 0.502 62.825 62.300 0.038 0.000 1.115 139 V CB -0.514 31.392 31.823 0.137 0.000 0.934 139 V HN 0.451 nan 8.190 nan 0.000 0.485 140 R N 3.195 123.734 120.500 0.065 0.000 2.459 140 R HA 0.243 4.586 4.340 0.005 0.000 0.281 140 R C 1.581 177.942 176.300 0.102 0.000 1.050 140 R CA 0.205 56.352 56.100 0.077 0.000 1.055 140 R CB 0.795 31.130 30.300 0.058 0.000 1.045 140 R HN 0.883 nan 8.270 nan 0.000 0.495 141 S N 1.319 117.096 115.700 0.128 0.000 2.383 141 S HA -0.222 4.251 4.470 0.005 0.000 0.229 141 S C 1.581 176.234 174.600 0.088 0.000 1.030 141 S CA 1.499 59.815 58.200 0.194 0.000 1.002 141 S CB -0.235 63.076 63.200 0.186 0.000 0.829 141 S HN 0.787 nan 8.310 nan 0.000 0.467 142 E N 1.983 122.207 120.200 0.040 0.000 2.150 142 E HA -0.195 4.158 4.350 0.005 0.000 0.193 142 E C 1.672 178.234 176.600 -0.063 0.000 0.985 142 E CA 1.317 57.711 56.400 -0.009 0.000 0.814 142 E CB -0.514 29.189 29.700 0.004 0.000 0.752 142 E HN 0.759 nan 8.360 nan 0.000 0.466 143 E N 0.817 120.988 120.200 -0.049 0.000 2.072 143 E HA -0.055 4.297 4.350 0.005 0.000 0.190 143 E C 2.191 178.657 176.600 -0.223 0.000 0.982 143 E CA 0.927 57.276 56.400 -0.084 0.000 0.803 143 E CB -0.250 29.431 29.700 -0.031 0.000 0.755 143 E HN 0.480 nan 8.360 nan 0.000 0.453 144 G N 1.416 110.054 108.800 -0.270 0.000 2.421 144 G HA2 -0.313 3.650 3.960 0.005 0.000 0.216 144 G HA3 -0.313 3.650 3.960 0.005 0.000 0.216 144 G C 1.671 175.943 174.900 -1.046 0.000 1.171 144 G CA 0.838 45.564 45.100 -0.622 0.000 0.775 144 G HN 0.057 nan 8.290 nan 0.000 0.543 145 R N 1.026 121.034 120.500 -0.820 0.000 2.081 145 R HA -0.066 4.277 4.340 0.005 0.000 0.235 145 R C 2.110 178.252 176.300 -0.264 0.000 1.131 145 R CA 1.992 57.804 56.100 -0.479 0.000 0.960 145 R CB -1.024 29.186 30.300 -0.150 0.000 0.856 145 R HN 0.402 nan 8.270 nan 0.000 0.436 146 D N -0.923 119.355 120.400 -0.204 0.000 2.123 146 D HA -0.202 4.441 4.640 0.005 0.000 0.196 146 D C 1.792 178.014 176.300 -0.130 0.000 0.992 146 D CA 1.607 55.532 54.000 -0.127 0.000 0.833 146 D CB -0.074 40.671 40.800 -0.092 0.000 0.954 146 D HN 0.256 nan 8.370 nan 0.000 0.455 147 M N 0.279 119.769 119.600 -0.184 0.000 2.132 147 M HA 0.082 4.565 4.480 0.005 0.000 0.263 147 M C 1.949 178.194 176.300 -0.092 0.000 1.065 147 M CA 1.621 56.836 55.300 -0.142 0.000 1.122 147 M CB -0.568 31.911 32.600 -0.202 0.000 1.365 147 M HN 0.110 nan 8.290 nan 0.000 0.411 148 A N 0.222 122.967 122.820 -0.124 0.000 1.908 148 A HA -0.195 4.128 4.320 0.005 0.000 0.218 148 A C 1.975 179.554 177.584 -0.008 0.000 1.181 148 A CA 2.104 54.130 52.037 -0.018 0.000 0.627 148 A CB -1.002 18.011 19.000 0.022 0.000 0.818 148 A HN 0.624 nan 8.150 nan 0.000 0.445 149 N N -0.531 118.146 118.700 -0.040 0.000 2.142 149 N HA -0.142 4.601 4.740 0.005 0.000 0.186 149 N C 1.817 177.316 175.510 -0.019 0.000 1.023 149 N CA 1.383 54.417 53.050 -0.026 0.000 0.852 149 N CB -0.487 37.979 38.487 -0.036 0.000 0.998 149 N HN 0.628 nan 8.380 nan 0.000 0.424 150 R N 1.259 121.742 120.500 -0.027 0.000 2.105 150 R HA -0.057 4.286 4.340 0.005 0.000 0.239 150 R C 1.823 178.122 176.300 -0.003 0.000 1.135 150 R CA 1.185 57.273 56.100 -0.019 0.000 0.967 150 R CB -0.149 30.134 30.300 -0.028 0.000 0.861 150 R HN 0.384 nan 8.270 nan 0.000 0.442 151 I N -1.080 119.495 120.570 0.008 0.000 3.875 151 I HA 0.195 4.368 4.170 0.005 0.000 0.329 151 I C -0.182 175.954 176.117 0.033 0.000 1.295 151 I CA 0.226 61.542 61.300 0.026 0.000 1.129 151 I CB 0.241 38.269 38.000 0.046 0.000 1.008 151 I HN 0.079 nan 8.210 nan 0.000 0.413 152 S N 0.739 116.453 115.700 0.023 0.000 3.477 152 S HA -0.226 4.247 4.470 0.005 0.000 0.371 152 S C 0.550 175.183 174.600 0.055 0.000 0.965 152 S CA 0.264 58.480 58.200 0.026 0.000 1.239 152 S CB -2.743 60.468 63.200 0.018 0.000 0.918 152 S HN 1.038 nan 8.310 nan 0.000 0.498 153 A N 0.799 123.663 122.820 0.072 0.000 2.448 153 A HA 0.620 4.943 4.320 0.005 0.000 0.239 153 A C 0.775 178.445 177.584 0.143 0.000 1.080 153 A CA 0.248 52.357 52.037 0.121 0.000 0.779 153 A CB -0.046 19.037 19.000 0.138 0.000 1.026 153 A HN 1.071 nan 8.150 nan 0.000 0.499 154 F N 1.105 121.070 119.950 0.025 0.000 2.216 154 F HA 0.242 4.772 4.527 0.005 0.000 0.300 154 F C 1.162 176.978 175.800 0.025 0.000 1.085 154 F CA 1.800 59.810 58.000 0.017 0.000 1.326 154 F CB 0.058 39.061 39.000 0.004 0.000 1.027 154 F HN 0.772 nan 8.300 nan 0.000 0.497 155 G N -2.017 106.925 108.800 0.236 0.000 2.495 155 G HA2 0.357 4.320 3.960 0.005 0.000 0.294 155 G HA3 0.357 4.320 3.960 0.005 0.000 0.294 155 G C -2.519 172.510 174.900 0.215 0.000 1.397 155 G CA -0.553 44.639 45.100 0.153 0.000 0.790 155 G HN 0.017 nan 8.290 nan 0.000 0.486 156 Y N 0.084 120.411 120.300 0.045 0.000 2.373 156 Y HA 0.819 5.370 4.550 0.002 0.000 0.336 156 Y C -1.194 174.720 175.900 0.024 0.000 0.979 156 Y CA -1.176 56.953 58.100 0.048 0.000 1.080 156 Y CB 1.522 40.018 38.460 0.060 0.000 1.190 156 Y HN 0.551 nan 8.280 nan 0.000 0.446 157 L N 5.112 125.937 121.223 -0.664 0.000 2.424 157 L HA 0.569 4.912 4.340 0.005 0.000 0.258 157 L C -1.068 175.364 176.870 -0.730 0.000 0.995 157 L CA -0.970 53.515 54.840 -0.592 0.000 0.821 157 L CB 2.861 44.746 42.059 -0.290 0.000 1.383 157 L HN 0.594 nan 8.230 nan 0.000 0.410 158 E N 0.788 120.687 120.200 -0.501 0.000 2.227 158 E HA 0.641 4.994 4.350 0.005 0.000 0.268 158 E C -1.255 175.207 176.600 -0.231 0.000 0.907 158 E CA -0.674 55.512 56.400 -0.357 0.000 0.786 158 E CB 2.610 32.171 29.700 -0.232 0.000 1.191 158 E HN 0.663 nan 8.360 nan 0.000 0.411 159 C N -0.453 118.726 119.300 -0.201 0.000 3.318 159 C HA 0.805 5.268 4.460 0.005 0.000 0.322 159 C C -0.677 174.241 174.990 -0.120 0.000 1.398 159 C CA -0.904 58.031 59.018 -0.138 0.000 1.339 159 C CB 1.358 29.025 27.740 -0.122 0.000 1.668 159 C HN 0.609 nan 8.230 nan 0.000 0.462 160 S N 0.189 115.832 115.700 -0.096 0.000 2.756 160 S HA 0.625 5.098 4.470 0.005 0.000 0.303 160 S C 0.758 175.295 174.600 -0.105 0.000 1.135 160 S CA 0.310 58.442 58.200 -0.114 0.000 1.066 160 S CB 1.192 64.314 63.200 -0.130 0.000 1.008 160 S HN 1.954 nan 8.310 nan 0.000 0.482 161 A N 5.190 127.966 122.820 -0.072 0.000 1.940 161 A HA -0.076 4.247 4.320 0.005 0.000 0.219 161 A C 2.031 179.493 177.584 -0.202 0.000 1.176 161 A CA 1.793 53.840 52.037 0.016 0.000 0.631 161 A CB -0.517 18.604 19.000 0.203 0.000 0.814 161 A HN 0.838 nan 8.150 nan 0.000 0.446 162 K N -0.582 119.421 120.400 -0.662 0.000 2.026 162 K HA -0.157 4.166 4.320 0.005 0.000 0.208 162 K C 1.947 178.225 176.600 -0.537 0.000 1.048 162 K CA 1.995 57.530 56.287 -1.254 0.000 0.929 162 K CB -0.218 31.680 32.500 -1.005 0.000 0.713 162 K HN 0.625 nan 8.250 nan 0.000 0.439 163 T N -2.757 111.619 114.554 -0.297 0.000 3.060 163 T HA 0.212 4.565 4.350 0.005 0.000 0.249 163 T C 0.488 175.133 174.700 -0.092 0.000 1.079 163 T CA 0.231 62.234 62.100 -0.161 0.000 1.013 163 T CB 0.118 68.911 68.868 -0.124 0.000 0.975 163 T HN 0.324 nan 8.240 nan 0.000 0.518 164 K N 0.090 120.443 120.400 -0.079 0.000 3.587 164 K HA -0.176 4.147 4.320 0.005 0.000 0.294 164 K C 0.160 176.749 176.600 -0.017 0.000 1.279 164 K CA 1.097 57.371 56.287 -0.022 0.000 1.004 164 K CB -1.586 30.913 32.500 -0.002 0.000 1.276 164 K HN 0.713 nan 8.250 nan 0.000 0.459 165 E N 0.901 121.076 120.200 -0.042 0.000 2.480 165 E HA 0.081 4.434 4.350 0.005 0.000 0.258 165 E C 1.215 177.793 176.600 -0.036 0.000 0.984 165 E CA 1.175 57.553 56.400 -0.037 0.000 0.930 165 E CB 0.143 29.813 29.700 -0.050 0.000 0.936 165 E HN 0.396 nan 8.360 nan 0.000 0.466 166 G N 2.930 111.716 108.800 -0.024 0.000 2.189 166 G HA2 -0.327 3.636 3.960 0.005 0.000 0.267 166 G HA3 -0.327 3.636 3.960 0.005 0.000 0.267 166 G C 0.849 175.741 174.900 -0.014 0.000 0.975 166 G CA 0.382 45.462 45.100 -0.034 0.000 0.644 166 G HN 0.487 nan 8.290 nan 0.000 0.537 167 V N 0.765 120.699 119.914 0.034 0.000 2.307 167 V HA -0.153 3.970 4.120 0.005 0.000 0.245 167 V C 2.801 179.014 176.094 0.198 0.000 1.045 167 V CA 2.840 65.210 62.300 0.117 0.000 1.024 167 V CB -0.507 31.408 31.823 0.154 0.000 0.651 167 V HN 0.585 nan 8.190 nan 0.000 0.449 168 R N 0.208 120.815 120.500 0.179 0.000 2.091 168 R HA -0.247 4.096 4.340 0.005 0.000 0.238 168 R C 2.208 178.585 176.300 0.128 0.000 1.136 168 R CA 2.155 58.382 56.100 0.212 0.000 0.959 168 R CB -0.199 30.196 30.300 0.159 0.000 0.856 168 R HN 0.529 nan 8.270 nan 0.000 0.437 169 E N -0.233 120.000 120.200 0.054 0.000 2.110 169 E HA -0.137 4.216 4.350 0.005 0.000 0.193 169 E C 1.918 178.483 176.600 -0.059 0.000 0.988 169 E CA 1.316 57.719 56.400 0.005 0.000 0.804 169 E CB -0.070 29.620 29.700 -0.017 0.000 0.745 169 E HN 0.130 nan 8.360 nan 0.000 0.458 170 V N 0.177 120.017 119.914 -0.123 0.000 2.287 170 V HA -0.255 3.868 4.120 0.005 0.000 0.248 170 V C 1.754 177.573 176.094 -0.458 0.000 1.053 170 V CA 1.784 63.893 62.300 -0.319 0.000 1.027 170 V CB -0.466 31.082 31.823 -0.458 0.000 0.646 170 V HN 0.241 nan 8.190 nan 0.000 0.447 171 F N 0.126 119.880 119.950 -0.326 0.000 2.367 171 F HA -0.032 4.497 4.527 0.004 0.000 0.298 171 F C 2.383 178.054 175.800 -0.215 0.000 1.094 171 F CA 1.132 58.862 58.000 -0.451 0.000 1.409 171 F CB -0.354 37.938 39.000 -1.181 0.000 1.064 171 F HN 0.179 nan 8.300 nan 0.000 0.528 172 E N 0.041 120.259 120.200 0.030 0.000 2.072 172 E HA -0.258 4.095 4.350 0.005 0.000 0.191 172 E C 2.204 178.808 176.600 0.007 0.000 0.985 172 E CA 1.361 57.789 56.400 0.047 0.000 0.801 172 E CB -0.252 29.488 29.700 0.066 0.000 0.750 172 E HN 0.410 nan 8.360 nan 0.000 0.452 173 M N 0.672 120.258 119.600 -0.024 0.000 2.117 173 M HA -0.152 4.331 4.480 0.005 0.000 0.262 173 M C 2.313 178.547 176.300 -0.109 0.000 1.065 173 M CA 1.682 56.986 55.300 0.007 0.000 1.114 173 M CB -0.061 32.556 32.600 0.027 0.000 1.361 173 M HN 0.131 nan 8.290 nan 0.000 0.408 174 A N -0.152 122.558 122.820 -0.184 0.000 1.908 174 A HA -0.177 4.146 4.320 0.005 0.000 0.218 174 A C 2.063 179.534 177.584 -0.187 0.000 1.181 174 A CA 2.419 54.316 52.037 -0.233 0.000 0.627 174 A CB -1.354 17.488 19.000 -0.263 0.000 0.818 174 A HN 0.603 nan 8.150 nan 0.000 0.445 175 T N -0.407 114.093 114.554 -0.091 0.000 2.708 175 T HA -0.137 4.216 4.350 0.005 0.000 0.266 175 T C 2.047 176.702 174.700 -0.075 0.000 1.037 175 T CA 1.485 63.562 62.100 -0.038 0.000 1.146 175 T CB -0.250 68.641 68.868 0.039 0.000 0.865 175 T HN 0.521 nan 8.240 nan 0.000 0.435 176 R N 0.973 121.431 120.500 -0.070 0.000 2.091 176 R HA -0.034 4.309 4.340 0.005 0.000 0.238 176 R C 2.813 178.980 176.300 -0.221 0.000 1.136 176 R CA 1.375 57.451 56.100 -0.039 0.000 0.959 176 R CB -0.511 29.855 30.300 0.111 0.000 0.856 176 R HN 0.378 nan 8.270 nan 0.000 0.437 177 A N 0.653 123.081 122.820 -0.654 0.000 1.877 177 A HA -0.076 4.247 4.320 0.005 0.000 0.216 177 A C 2.400 179.718 177.584 -0.444 0.000 1.186 177 A CA 1.712 53.070 52.037 -1.131 0.000 0.620 177 A CB -1.093 17.029 19.000 -1.462 0.000 0.822 177 A HN 0.470 nan 8.150 nan 0.000 0.443 178 G N -0.601 108.029 108.800 -0.282 0.000 2.448 178 G HA2 -0.082 3.881 3.960 0.005 0.000 0.219 178 G HA3 -0.082 3.881 3.960 0.005 0.000 0.219 178 G C 1.477 176.329 174.900 -0.081 0.000 1.127 178 G CA 0.899 45.914 45.100 -0.141 0.000 0.766 178 G HN 0.428 nan 8.290 nan 0.000 0.552 179 L N 0.181 121.362 121.223 -0.071 0.000 2.240 179 L HA 0.098 4.441 4.340 0.005 0.000 0.211 179 L C 2.191 179.058 176.870 -0.004 0.000 1.106 179 L CA 0.344 55.172 54.840 -0.020 0.000 0.793 179 L CB -0.203 41.856 42.059 0.000 0.000 0.927 179 L HN 0.477 nan 8.230 nan 0.000 0.446 180 Q N 0.000 119.797 119.800 -0.005 0.000 2.315 180 Q HA 0.000 4.343 4.340 0.005 0.000 0.214 180 Q CA 0.000 55.825 55.803 0.036 0.000 1.022 180 Q CB 0.000 28.799 28.738 0.101 0.000 1.108 180 Q HN 0.000 nan 8.270 nan 0.000 0.481