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 1uv6_1_B DATA FIRST_RESID 1 DATA SEQUENCE LDRADILYNI RQTSRPDVIP TQRDRPVAVS VSLKFINILE VNEITNEVDV DATA SEQUENCE VFWQQTTWSD RTLAWNSSHS PDQVSVPISS LWVPDLAAYN AISKPEVLTP DATA SEQUENCE QLARVVSDGE VLYMPSIRQR FScDVSGVDT ESGATcRIKI GSWTHHSREI DATA SEQUENCE SVDPTTENSD DSEYFSQYSR FEILDVTQKK NSVTYSCCPE AYEDVEVSLN DATA SEQUENCE FRKKG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.859 176.870 -0.019 0.000 1.165 1 L CA 0.000 54.847 54.840 0.011 0.000 0.813 1 L CB 0.000 42.054 42.059 -0.009 0.000 0.961 2 D N 0.466 120.833 120.400 -0.054 0.000 2.487 2 D HA 0.390 5.030 4.640 -0.000 0.000 0.262 2 D C 0.765 176.990 176.300 -0.125 0.000 1.130 2 D CA -0.614 53.348 54.000 -0.064 0.000 1.038 2 D CB 1.092 41.866 40.800 -0.044 0.000 1.142 2 D HN 0.390 nan 8.370 nan 0.000 0.575 3 R N -0.453 119.983 120.500 -0.107 0.000 2.091 3 R HA -0.113 4.227 4.340 -0.000 0.000 0.238 3 R C 2.060 178.281 176.300 -0.132 0.000 1.136 3 R CA 1.829 57.846 56.100 -0.137 0.000 0.959 3 R CB -0.537 29.714 30.300 -0.082 0.000 0.856 3 R HN 0.615 nan 8.270 nan 0.000 0.437 4 A N 1.075 123.842 122.820 -0.089 0.000 1.902 4 A HA -0.188 4.132 4.320 -0.000 0.000 0.217 4 A C 1.542 179.095 177.584 -0.051 0.000 1.181 4 A CA 1.803 53.801 52.037 -0.065 0.000 0.623 4 A CB -0.360 18.602 19.000 -0.064 0.000 0.818 4 A HN 0.211 nan 8.150 nan 0.000 0.443 5 D N 0.037 120.393 120.400 -0.074 0.000 2.117 5 D HA -0.104 4.536 4.640 -0.000 0.000 0.197 5 D C 1.859 178.128 176.300 -0.052 0.000 0.987 5 D CA 1.156 55.133 54.000 -0.038 0.000 0.829 5 D CB -0.358 40.407 40.800 -0.059 0.000 0.961 5 D HN 0.516 nan 8.370 nan 0.000 0.460 6 I N 0.445 120.885 120.570 -0.216 0.000 2.179 6 I HA -0.242 3.928 4.170 -0.000 0.000 0.242 6 I C 2.345 178.320 176.117 -0.237 0.000 1.088 6 I CA 0.783 61.847 61.300 -0.392 0.000 1.357 6 I CB -0.114 37.370 38.000 -0.860 0.000 1.051 6 I HN -0.044 nan 8.210 nan 0.000 0.409 7 L N -0.920 120.208 121.223 -0.158 0.000 2.156 7 L HA -0.222 4.118 4.340 -0.000 0.000 0.208 7 L C 2.574 179.445 176.870 0.002 0.000 1.095 7 L CA 1.091 55.885 54.840 -0.077 0.000 0.770 7 L CB -0.654 41.371 42.059 -0.056 0.000 0.914 7 L HN 0.237 nan 8.230 nan 0.000 0.439 8 Y N 1.325 121.572 120.300 -0.087 0.000 2.114 8 Y HA -0.273 4.277 4.550 0.000 0.000 0.284 8 Y C 2.476 178.350 175.900 -0.043 0.000 1.143 8 Y CA 1.746 59.812 58.100 -0.056 0.000 1.135 8 Y CB -0.244 38.184 38.460 -0.054 0.000 0.980 8 Y HN 0.212 nan 8.280 nan 0.000 0.499 9 N N 0.607 119.280 118.700 -0.045 0.000 2.104 9 N HA -0.206 4.534 4.740 -0.000 0.000 0.190 9 N C 2.026 177.468 175.510 -0.113 0.000 1.024 9 N CA 2.009 54.993 53.050 -0.110 0.000 0.853 9 N CB -0.576 37.907 38.487 -0.006 0.000 1.008 9 N HN 0.459 nan 8.380 nan 0.000 0.424 10 I N 0.804 121.333 120.570 -0.069 0.000 2.179 10 I HA -0.234 3.936 4.170 -0.000 0.000 0.242 10 I C 2.650 178.734 176.117 -0.054 0.000 1.088 10 I CA 0.925 62.208 61.300 -0.029 0.000 1.357 10 I CB -0.148 37.850 38.000 -0.004 0.000 1.051 10 I HN 0.105 nan 8.210 nan 0.000 0.409 11 R N 0.423 120.871 120.500 -0.086 0.000 2.081 11 R HA -0.201 4.139 4.340 -0.000 0.000 0.235 11 R C 2.328 178.549 176.300 -0.132 0.000 1.131 11 R CA 1.391 57.438 56.100 -0.087 0.000 0.960 11 R CB -0.016 30.237 30.300 -0.078 0.000 0.856 11 R HN 0.326 nan 8.270 nan 0.000 0.436 12 Q N -0.739 118.912 119.800 -0.249 0.000 2.230 12 Q HA -0.070 4.270 4.340 -0.000 0.000 0.202 12 Q C 1.630 177.543 176.000 -0.146 0.000 0.963 12 Q CA 1.962 57.606 55.803 -0.266 0.000 0.866 12 Q CB 0.403 28.842 28.738 -0.498 0.000 0.931 12 Q HN 0.559 nan 8.270 nan 0.000 0.452 13 T N -4.750 109.741 114.554 -0.105 0.000 3.004 13 T HA 0.196 4.546 4.350 -0.000 0.000 0.266 13 T C 0.783 175.477 174.700 -0.010 0.000 0.986 13 T CA -0.120 61.951 62.100 -0.049 0.000 0.902 13 T CB 0.386 69.232 68.868 -0.036 0.000 1.118 13 T HN -0.038 nan 8.240 nan 0.000 0.522 14 S N 1.775 117.474 115.700 -0.002 0.000 2.564 14 S HA 0.360 4.830 4.470 -0.000 0.000 0.278 14 S C 0.038 174.664 174.600 0.042 0.000 1.333 14 S CA -0.599 57.624 58.200 0.038 0.000 1.048 14 S CB 0.101 63.334 63.200 0.056 0.000 0.900 14 S HN 0.270 nan 8.310 nan 0.000 0.505 15 R N 4.919 125.457 120.500 0.065 0.000 2.575 15 R HA 0.249 4.589 4.340 -0.000 0.000 0.281 15 R C -2.001 174.373 176.300 0.124 0.000 1.272 15 R CA -2.091 54.048 56.100 0.066 0.000 1.417 15 R CB 0.765 31.088 30.300 0.039 0.000 1.121 15 R HN 0.567 nan 8.270 nan 0.000 0.583 16 P HA -0.169 nan 4.420 nan 0.000 0.221 16 P C 0.507 177.964 177.300 0.261 0.000 1.145 16 P CA 1.180 64.396 63.100 0.193 0.000 0.795 16 P CB 0.301 32.060 31.700 0.099 0.000 0.775 17 D N -0.497 120.015 120.400 0.186 0.000 2.347 17 D HA -0.032 4.608 4.640 -0.000 0.000 0.215 17 D C 0.435 176.869 176.300 0.222 0.000 0.976 17 D CA 0.338 54.453 54.000 0.191 0.000 0.884 17 D CB -0.435 40.429 40.800 0.108 0.000 0.915 17 D HN 0.060 nan 8.370 nan 0.000 0.526 18 V N 2.259 122.267 119.914 0.157 0.000 2.313 18 V HA 0.200 4.320 4.120 -0.000 0.000 0.278 18 V C 0.392 176.253 176.094 -0.387 0.000 1.017 18 V CA -1.143 61.136 62.300 -0.035 0.000 0.823 18 V CB 1.513 33.313 31.823 -0.039 0.000 1.010 18 V HN 0.107 nan 8.190 nan 0.000 0.443 19 I N 8.379 128.577 120.570 -0.621 0.000 2.828 19 I HA 0.110 4.280 4.170 -0.000 0.000 0.292 19 I C -1.340 174.270 176.117 -0.845 0.000 1.206 19 I CA -0.894 59.613 61.300 -1.323 0.000 1.420 19 I CB 1.162 38.645 38.000 -0.861 0.000 1.368 19 I HN 0.473 nan 8.210 nan 0.000 0.556 20 P HA 0.057 nan 4.420 nan 0.000 0.226 20 P C -0.191 176.928 177.300 -0.302 0.000 1.783 20 P CA -0.206 62.654 63.100 -0.400 0.000 0.980 20 P CB -0.411 31.151 31.700 -0.228 0.000 1.967 21 T N 2.170 116.544 114.554 -0.300 0.000 2.916 21 T HA 0.078 4.428 4.350 -0.000 0.000 0.303 21 T C 0.363 174.988 174.700 -0.124 0.000 1.025 21 T CA 0.300 62.278 62.100 -0.203 0.000 1.142 21 T CB 0.176 68.931 68.868 -0.188 0.000 0.947 21 T HN 0.343 nan 8.240 nan 0.000 0.544 22 Q N 4.527 124.273 119.800 -0.089 0.000 2.357 22 Q HA 0.690 5.030 4.340 -0.000 0.000 0.266 22 Q C 0.037 176.009 176.000 -0.046 0.000 1.021 22 Q CA -1.088 54.681 55.803 -0.057 0.000 0.784 22 Q CB 1.721 30.434 28.738 -0.041 0.000 1.243 22 Q HN 0.599 nan 8.270 nan 0.000 0.465 23 R N 0.958 121.434 120.500 -0.040 0.000 3.888 23 R HA -0.217 4.123 4.340 -0.000 0.000 0.463 23 R C -0.598 175.680 176.300 -0.037 0.000 0.241 23 R CA 1.312 57.393 56.100 -0.032 0.000 1.458 23 R CB -0.897 29.389 30.300 -0.023 0.000 1.053 23 R HN 0.807 nan 8.270 nan 0.000 0.540 24 D N 0.557 120.941 120.400 -0.027 0.000 2.338 24 D HA 0.067 4.707 4.640 -0.000 0.000 0.239 24 D C 0.016 176.298 176.300 -0.030 0.000 1.095 24 D CA 0.646 54.630 54.000 -0.025 0.000 0.888 24 D CB 0.087 40.880 40.800 -0.012 0.000 0.899 24 D HN 0.087 nan 8.370 nan 0.000 0.525 25 R N 1.059 121.538 120.500 -0.035 0.000 2.528 25 R HA 0.386 4.726 4.340 -0.000 0.000 0.271 25 R C -2.249 174.019 176.300 -0.053 0.000 1.056 25 R CA -1.622 54.458 56.100 -0.033 0.000 1.117 25 R CB 0.445 30.730 30.300 -0.024 0.000 1.085 25 R HN -0.021 nan 8.270 nan 0.000 0.530 26 P HA 0.055 nan 4.420 nan 0.000 0.277 26 P C -0.606 176.662 177.300 -0.053 0.000 1.240 26 P CA -0.350 62.713 63.100 -0.061 0.000 0.798 26 P CB 0.715 32.395 31.700 -0.033 0.000 0.979 27 V N 2.120 121.985 119.914 -0.082 0.000 2.439 27 V HA 0.215 4.335 4.120 -0.000 0.000 0.271 27 V C 1.047 177.168 176.094 0.044 0.000 1.040 27 V CA -0.218 62.058 62.300 -0.039 0.000 1.002 27 V CB -0.046 31.701 31.823 -0.127 0.000 1.000 27 V HN 0.681 nan 8.190 nan 0.000 0.477 28 A N 6.261 129.130 122.820 0.082 0.000 2.437 28 A HA 0.522 4.842 4.320 -0.000 0.000 0.303 28 A C -0.199 177.493 177.584 0.180 0.000 1.324 28 A CA -0.198 51.903 52.037 0.106 0.000 0.983 28 A CB -0.100 18.950 19.000 0.084 0.000 1.142 28 A HN 0.645 nan 8.150 nan 0.000 0.541 29 V N 3.607 123.627 119.914 0.177 0.000 2.370 29 V HA 0.372 4.492 4.120 -0.000 0.000 0.279 29 V C 0.282 176.483 176.094 0.178 0.000 1.029 29 V CA -0.319 62.121 62.300 0.233 0.000 0.870 29 V CB 1.452 33.377 31.823 0.170 0.000 0.984 29 V HN 0.897 nan 8.190 nan 0.000 0.451 30 S N 4.402 120.219 115.700 0.195 0.000 2.525 30 S HA 0.815 5.285 4.470 -0.000 0.000 0.290 30 S C -0.532 174.150 174.600 0.137 0.000 1.152 30 S CA -0.769 57.513 58.200 0.136 0.000 1.072 30 S CB 1.941 65.206 63.200 0.109 0.000 1.027 30 S HN 0.421 nan 8.310 nan 0.000 0.500 31 V N 1.793 121.763 119.914 0.093 0.000 2.638 31 V HA 0.837 4.957 4.120 -0.000 0.000 0.306 31 V C -0.395 175.723 176.094 0.040 0.000 1.052 31 V CA -0.556 61.788 62.300 0.074 0.000 0.885 31 V CB 1.725 33.580 31.823 0.053 0.000 0.999 31 V HN 0.996 nan 8.190 nan 0.000 0.424 32 S N 5.507 121.226 115.700 0.032 0.000 2.603 32 S HA 0.662 5.132 4.470 -0.000 0.000 0.274 32 S C -1.347 173.238 174.600 -0.025 0.000 1.168 32 S CA -0.628 57.575 58.200 0.005 0.000 0.963 32 S CB 1.092 64.311 63.200 0.032 0.000 1.078 32 S HN 0.599 nan 8.310 nan 0.000 0.477 33 L N 4.710 125.858 121.223 -0.125 0.000 2.275 33 L HA 0.574 4.914 4.340 -0.000 0.000 0.288 33 L C -0.018 176.675 176.870 -0.296 0.000 1.046 33 L CA -0.720 53.952 54.840 -0.280 0.000 0.805 33 L CB 1.211 42.865 42.059 -0.674 0.000 1.193 33 L HN 0.572 nan 8.230 nan 0.000 0.426 34 K N 4.467 124.743 120.400 -0.207 0.000 2.367 34 K HA 0.419 4.739 4.320 -0.000 0.000 0.263 34 K C -0.923 175.523 176.600 -0.257 0.000 1.000 34 K CA -0.519 55.677 56.287 -0.152 0.000 0.891 34 K CB 1.488 33.934 32.500 -0.089 0.000 1.117 34 K HN 0.211 nan 8.250 nan 0.000 0.443 35 F N 2.881 122.841 119.950 0.017 0.000 2.427 35 F HA 0.100 4.627 4.527 -0.000 0.000 0.352 35 F C 1.685 177.573 175.800 0.147 0.000 1.100 35 F CA -0.438 57.612 58.000 0.085 0.000 1.191 35 F CB 0.526 39.536 39.000 0.017 0.000 1.128 35 F HN 0.367 nan 8.300 nan 0.000 0.533 36 I N 1.141 121.851 120.570 0.233 0.000 3.172 36 I HA 0.107 4.277 4.170 -0.000 0.000 0.278 36 I C 0.488 176.598 176.117 -0.012 0.000 1.174 36 I CA 0.715 62.032 61.300 0.029 0.000 1.445 36 I CB -0.574 37.327 38.000 -0.165 0.000 1.175 36 I HN 0.481 nan 8.210 nan 0.000 0.447 37 N N 0.083 118.887 118.700 0.174 0.000 2.598 37 N HA 0.459 5.199 4.740 -0.000 0.000 0.263 37 N C -1.534 174.136 175.510 0.267 0.000 1.254 37 N CA -0.346 52.725 53.050 0.035 0.000 0.863 37 N CB 3.001 41.472 38.487 -0.026 0.000 1.586 37 N HN -0.156 nan 8.380 nan 0.000 0.491 38 I N 2.964 123.676 120.570 0.236 0.000 2.439 38 I HA 0.292 4.462 4.170 -0.000 0.000 0.283 38 I C 0.994 177.188 176.117 0.128 0.000 1.023 38 I CA -0.286 61.057 61.300 0.073 0.000 1.100 38 I CB 1.767 39.669 38.000 -0.162 0.000 1.238 38 I HN 0.432 nan 8.210 nan 0.000 0.445 39 L N 4.170 125.443 121.223 0.084 0.000 2.357 39 L HA 0.332 4.672 4.340 -0.000 0.000 0.211 39 L C 0.516 177.481 176.870 0.159 0.000 1.075 39 L CA 0.540 55.460 54.840 0.134 0.000 0.830 39 L CB 0.326 42.440 42.059 0.092 0.000 0.996 39 L HN 0.567 nan 8.230 nan 0.000 0.467 40 E N -0.501 119.751 120.200 0.087 0.000 2.354 40 E HA 0.514 4.864 4.350 -0.000 0.000 0.283 40 E C -1.726 174.890 176.600 0.026 0.000 0.938 40 E CA -0.361 56.103 56.400 0.106 0.000 0.777 40 E CB 2.586 32.338 29.700 0.087 0.000 1.222 40 E HN -0.254 nan 8.360 nan 0.000 0.423 41 V N 3.705 123.669 119.914 0.083 0.000 2.841 41 V HA 0.567 4.687 4.120 -0.000 0.000 0.310 41 V C -1.096 175.068 176.094 0.116 0.000 1.090 41 V CA -0.898 61.436 62.300 0.056 0.000 0.930 41 V CB 2.246 34.066 31.823 -0.006 0.000 1.014 41 V HN 0.684 nan 8.190 nan 0.000 0.425 42 N N 2.271 121.026 118.700 0.092 0.000 2.549 42 N HA 0.254 4.994 4.740 -0.000 0.000 0.281 42 N C 0.431 175.984 175.510 0.073 0.000 1.084 42 N CA -0.338 52.762 53.050 0.083 0.000 0.862 42 N CB 2.281 40.807 38.487 0.065 0.000 1.333 42 N HN 0.851 nan 8.380 nan 0.000 0.523 43 E N 3.031 123.273 120.200 0.070 0.000 2.208 43 E HA 0.020 4.370 4.350 -0.000 0.000 0.193 43 E C 1.185 177.809 176.600 0.039 0.000 0.988 43 E CA 0.819 57.249 56.400 0.050 0.000 0.828 43 E CB 0.281 30.006 29.700 0.042 0.000 0.763 43 E HN 0.680 nan 8.360 nan 0.000 0.478 44 I N 0.543 121.138 120.570 0.040 0.000 2.193 44 I HA -0.214 3.956 4.170 -0.000 0.000 0.240 44 I C 2.568 178.705 176.117 0.033 0.000 1.084 44 I CA 1.675 62.995 61.300 0.033 0.000 1.365 44 I CB -0.213 37.806 38.000 0.032 0.000 1.064 44 I HN 0.230 nan 8.210 nan 0.000 0.410 45 T N -2.727 111.850 114.554 0.038 0.000 3.100 45 T HA 0.057 4.407 4.350 -0.000 0.000 0.253 45 T C 0.792 175.518 174.700 0.043 0.000 1.118 45 T CA -0.091 62.031 62.100 0.037 0.000 1.058 45 T CB -0.250 68.639 68.868 0.036 0.000 0.953 45 T HN 0.273 nan 8.240 nan 0.000 0.515 46 N N 2.120 120.849 118.700 0.049 0.000 2.714 46 N HA -0.127 4.613 4.740 -0.000 0.000 0.253 46 N C -0.970 174.582 175.510 0.070 0.000 1.024 46 N CA 0.846 53.930 53.050 0.057 0.000 0.726 46 N CB -1.144 37.373 38.487 0.051 0.000 0.908 46 N HN 0.768 nan 8.380 nan 0.000 0.542 47 E N -0.711 119.531 120.200 0.071 0.000 2.266 47 E HA 0.691 5.041 4.350 -0.000 0.000 0.268 47 E C -0.790 175.857 176.600 0.077 0.000 0.879 47 E CA -0.797 55.648 56.400 0.075 0.000 0.762 47 E CB 2.849 32.581 29.700 0.054 0.000 1.199 47 E HN -0.020 nan 8.360 nan 0.000 0.422 48 V N 1.818 121.788 119.914 0.095 0.000 2.925 48 V HA 0.349 4.469 4.120 -0.000 0.000 0.311 48 V C -1.586 174.569 176.094 0.100 0.000 1.104 48 V CA -0.598 61.742 62.300 0.066 0.000 0.954 48 V CB 2.348 34.194 31.823 0.038 0.000 1.022 48 V HN 0.670 nan 8.190 nan 0.000 0.427 49 D N 3.191 123.622 120.400 0.052 0.000 2.593 49 D HA 0.667 5.307 4.640 -0.000 0.000 0.251 49 D C -1.469 174.892 176.300 0.101 0.000 1.140 49 D CA -0.010 54.039 54.000 0.081 0.000 0.855 49 D CB 2.049 42.878 40.800 0.049 0.000 1.267 49 D HN 0.284 nan 8.370 nan 0.000 0.532 50 V N 3.277 123.320 119.914 0.215 0.000 2.888 50 V HA 0.453 4.573 4.120 -0.000 0.000 0.309 50 V C -0.609 175.707 176.094 0.370 0.000 1.114 50 V CA -0.755 61.728 62.300 0.304 0.000 0.940 50 V CB 2.460 34.525 31.823 0.404 0.000 1.021 50 V HN 0.405 nan 8.190 nan 0.000 0.426 51 V N 5.505 125.617 119.914 0.330 0.000 2.448 51 V HA 0.710 4.830 4.120 -0.000 0.000 0.295 51 V C -0.756 175.516 176.094 0.297 0.000 1.025 51 V CA -0.512 61.910 62.300 0.203 0.000 0.859 51 V CB 1.266 33.151 31.823 0.102 0.000 0.988 51 V HN 0.779 nan 8.190 nan 0.000 0.431 52 F N 1.811 121.810 119.950 0.083 0.000 2.631 52 F HA 0.808 5.335 4.527 0.000 0.000 0.308 52 F C -1.608 174.246 175.800 0.090 0.000 1.097 52 F CA -1.543 56.412 58.000 -0.075 0.000 0.952 52 F CB 1.247 40.046 39.000 -0.335 0.000 1.307 52 F HN 0.314 nan 8.300 nan 0.000 0.450 53 W N 2.400 123.676 121.300 -0.041 0.000 2.331 53 W HA 0.446 5.106 4.660 -0.000 0.000 0.306 53 W C -0.182 176.324 176.519 -0.022 0.000 1.162 53 W CA -0.947 56.323 57.345 -0.124 0.000 1.232 53 W CB 1.229 30.586 29.460 -0.172 0.000 1.235 53 W HN 0.720 nan 8.180 nan 0.000 0.479 54 Q N 2.864 122.763 119.800 0.164 0.000 2.673 54 Q HA 0.090 4.430 4.340 -0.000 0.000 0.224 54 Q C 0.074 176.093 176.000 0.032 0.000 1.226 54 Q CA -0.196 55.700 55.803 0.154 0.000 1.019 54 Q CB 0.408 29.251 28.738 0.174 0.000 1.312 54 Q HN 0.433 nan 8.270 nan 0.000 0.566 55 Q N 2.420 122.254 119.800 0.057 0.000 2.276 55 Q HA 0.088 4.428 4.340 -0.000 0.000 0.267 55 Q C -1.043 175.005 176.000 0.079 0.000 1.135 55 Q CA 0.467 56.292 55.803 0.037 0.000 0.910 55 Q CB 0.517 29.287 28.738 0.053 0.000 1.271 55 Q HN 0.454 nan 8.270 nan 0.000 0.417 56 T N 3.145 117.771 114.554 0.120 0.000 2.792 56 T HA 0.410 4.760 4.350 -0.000 0.000 0.280 56 T C -0.580 174.318 174.700 0.329 0.000 0.990 56 T CA -0.455 61.805 62.100 0.267 0.000 0.960 56 T CB 1.774 70.867 68.868 0.376 0.000 0.939 56 T HN 0.351 nan 8.240 nan 0.000 0.439 57 T N 3.567 118.330 114.554 0.348 0.000 2.886 57 T HA 0.733 5.083 4.350 -0.000 0.000 0.292 57 T C -1.615 173.322 174.700 0.396 0.000 1.012 57 T CA -0.692 61.526 62.100 0.198 0.000 0.982 57 T CB 0.847 69.770 68.868 0.092 0.000 1.018 57 T HN 0.765 nan 8.240 nan 0.000 0.451 58 W N 1.105 122.464 121.300 0.099 0.000 2.926 58 W HA 0.752 5.412 4.660 0.000 0.000 0.361 58 W C -1.650 174.925 176.519 0.095 0.000 1.195 58 W CA -0.853 56.560 57.345 0.114 0.000 1.177 58 W CB 0.528 30.106 29.460 0.197 0.000 1.453 58 W HN 0.471 nan 8.180 nan 0.000 0.571 59 S N 1.311 117.174 115.700 0.272 0.000 2.472 59 S HA 0.425 4.895 4.470 -0.000 0.000 0.303 59 S C -1.724 173.021 174.600 0.242 0.000 1.099 59 S CA -0.373 57.896 58.200 0.115 0.000 1.077 59 S CB 0.978 64.226 63.200 0.079 0.000 1.031 59 S HN 0.431 nan 8.310 nan 0.000 0.487 60 D N 2.030 122.509 120.400 0.131 0.000 2.358 60 D HA 0.235 4.875 4.640 -0.000 0.000 0.253 60 D C 0.737 177.073 176.300 0.060 0.000 1.288 60 D CA -0.431 53.654 54.000 0.143 0.000 0.950 60 D CB 0.740 41.696 40.800 0.260 0.000 1.197 60 D HN 0.435 nan 8.370 nan 0.000 0.550 61 R N 1.010 121.526 120.500 0.027 0.000 2.193 61 R HA -0.096 4.244 4.340 -0.000 0.000 0.229 61 R C 1.673 177.987 176.300 0.022 0.000 1.110 61 R CA 1.724 57.827 56.100 0.006 0.000 0.988 61 R CB 0.146 30.441 30.300 -0.008 0.000 0.871 61 R HN 0.473 nan 8.270 nan 0.000 0.458 62 T N -2.084 112.493 114.554 0.037 0.000 3.072 62 T HA -0.015 4.335 4.350 -0.000 0.000 0.266 62 T C 1.688 176.437 174.700 0.082 0.000 1.127 62 T CA 0.595 62.724 62.100 0.048 0.000 1.107 62 T CB -0.030 68.860 68.868 0.037 0.000 0.910 62 T HN 0.185 nan 8.240 nan 0.000 0.513 63 L N 0.568 121.853 121.223 0.103 0.000 2.509 63 L HA 0.423 4.763 4.340 -0.000 0.000 0.222 63 L C 1.733 178.753 176.870 0.249 0.000 1.123 63 L CA -0.333 54.607 54.840 0.167 0.000 0.856 63 L CB -0.551 41.606 42.059 0.164 0.000 0.985 63 L HN 0.292 nan 8.230 nan 0.000 0.456 64 A N 0.671 123.563 122.820 0.120 0.000 2.483 64 A HA 0.239 4.559 4.320 -0.000 0.000 0.238 64 A C -0.763 176.940 177.584 0.199 0.000 1.070 64 A CA 0.002 52.053 52.037 0.024 0.000 0.770 64 A CB -0.112 18.848 19.000 -0.067 0.000 1.008 64 A HN 0.406 nan 8.150 nan 0.000 0.497 65 W N 0.612 121.913 121.300 0.002 0.000 3.062 65 W HA 0.551 5.211 4.660 -0.000 0.000 0.336 65 W C -0.752 175.772 176.519 0.007 0.000 1.224 65 W CA -1.115 56.235 57.345 0.008 0.000 1.159 65 W CB 0.709 30.177 29.460 0.014 0.000 1.454 65 W HN 0.681 nan 8.180 nan 0.000 0.569 66 N N 1.266 120.090 118.700 0.207 0.000 2.416 66 N HA 0.147 4.887 4.740 -0.000 0.000 0.265 66 N C 0.729 176.358 175.510 0.197 0.000 1.195 66 N CA 0.314 53.432 53.050 0.112 0.000 0.943 66 N CB 0.742 39.302 38.487 0.121 0.000 1.115 66 N HN 0.572 nan 8.380 nan 0.000 0.481 67 S N 1.535 117.249 115.700 0.023 0.000 2.602 67 S HA 0.102 4.572 4.470 -0.000 0.000 0.246 67 S C 1.231 175.861 174.600 0.050 0.000 1.009 67 S CA -0.498 57.755 58.200 0.088 0.000 1.052 67 S CB 0.335 63.494 63.200 -0.068 0.000 0.778 67 S HN 0.433 nan 8.310 nan 0.000 0.455 68 S N 1.759 117.491 115.700 0.053 0.000 2.343 68 S HA -0.036 4.434 4.470 -0.000 0.000 0.219 68 S C 0.725 175.195 174.600 -0.217 0.000 1.033 68 S CA 0.853 59.021 58.200 -0.054 0.000 1.014 68 S CB -0.318 62.914 63.200 0.053 0.000 0.915 68 S HN 0.792 nan 8.310 nan 0.000 0.435 69 H N 0.433 119.543 119.070 0.067 0.000 2.429 69 H HA 0.550 5.106 4.556 -0.000 0.000 0.237 69 H C -0.843 174.529 175.328 0.073 0.000 1.378 69 H CA -0.119 55.964 56.048 0.057 0.000 1.170 69 H CB 0.277 30.063 29.762 0.040 0.000 1.671 69 H HN 0.115 nan 8.280 nan 0.000 0.541 70 S N 1.619 117.417 115.700 0.163 0.000 2.596 70 S HA 0.344 4.814 4.470 -0.000 0.000 0.270 70 S C -2.579 172.138 174.600 0.195 0.000 1.155 70 S CA -1.112 57.197 58.200 0.182 0.000 0.827 70 S CB 2.627 65.988 63.200 0.268 0.000 1.130 70 S HN 0.239 nan 8.310 nan 0.000 0.467 71 P HA 0.169 nan 4.420 nan 0.000 0.269 71 P C -0.038 177.470 177.300 0.347 0.000 1.209 71 P CA 0.125 63.343 63.100 0.197 0.000 0.776 71 P CB 0.539 32.315 31.700 0.127 0.000 0.876 72 D N 1.012 121.539 120.400 0.210 0.000 2.224 72 D HA -0.090 4.550 4.640 -0.000 0.000 0.205 72 D C 0.203 176.638 176.300 0.225 0.000 0.965 72 D CA 1.487 55.572 54.000 0.141 0.000 0.852 72 D CB 0.460 41.284 40.800 0.041 0.000 0.947 72 D HN 0.424 nan 8.370 nan 0.000 0.494 73 Q N -0.721 119.257 119.800 0.297 0.000 2.379 73 Q HA 0.519 4.859 4.340 -0.000 0.000 0.278 73 Q C -1.354 174.794 176.000 0.247 0.000 1.068 73 Q CA -1.028 54.945 55.803 0.283 0.000 0.816 73 Q CB 3.260 32.068 28.738 0.117 0.000 1.387 73 Q HN -0.009 nan 8.270 nan 0.000 0.413 74 V N -2.089 117.962 119.914 0.227 0.000 3.078 74 V HA 0.749 4.869 4.120 -0.000 0.000 0.311 74 V C -0.622 175.504 176.094 0.053 0.000 1.138 74 V CA -0.759 61.583 62.300 0.070 0.000 1.007 74 V CB 2.162 33.953 31.823 -0.053 0.000 1.045 74 V HN 0.673 nan 8.190 nan 0.000 0.432 75 S N 1.322 117.031 115.700 0.015 0.000 2.480 75 S HA 0.816 5.286 4.470 -0.000 0.000 0.286 75 S C -0.477 174.122 174.600 -0.000 0.000 1.180 75 S CA -0.465 57.740 58.200 0.008 0.000 1.075 75 S CB 1.317 64.517 63.200 -0.001 0.000 0.996 75 S HN 0.839 nan 8.310 nan 0.000 0.487 76 V N 5.241 125.157 119.914 0.003 0.000 2.686 76 V HA 0.398 4.518 4.120 -0.000 0.000 0.306 76 V C -2.548 173.540 176.094 -0.011 0.000 1.065 76 V CA -2.280 60.019 62.300 -0.002 0.000 0.894 76 V CB 1.866 33.696 31.823 0.011 0.000 1.004 76 V HN 0.600 nan 8.190 nan 0.000 0.424 77 P HA 0.167 nan 4.420 nan 0.000 0.265 77 P C 1.176 178.447 177.300 -0.049 0.000 1.193 77 P CA 0.019 63.102 63.100 -0.027 0.000 0.765 77 P CB 0.458 32.146 31.700 -0.020 0.000 0.823 78 I N 1.021 121.531 120.570 -0.099 0.000 2.567 78 I HA -0.210 3.960 4.170 -0.000 0.000 0.257 78 I C 1.723 177.782 176.117 -0.096 0.000 1.184 78 I CA 1.794 62.998 61.300 -0.160 0.000 1.451 78 I CB -0.898 36.882 38.000 -0.366 0.000 1.089 78 I HN 0.252 nan 8.210 nan 0.000 0.441 79 S N 0.610 116.271 115.700 -0.066 0.000 2.469 79 S HA -0.074 4.396 4.470 -0.000 0.000 0.238 79 S C 1.748 176.340 174.600 -0.014 0.000 0.998 79 S CA 1.231 59.408 58.200 -0.039 0.000 0.957 79 S CB -0.679 62.504 63.200 -0.029 0.000 0.764 79 S HN 0.541 nan 8.310 nan 0.000 0.514 80 S N 0.951 116.646 115.700 -0.007 0.000 2.605 80 S HA 0.460 4.930 4.470 -0.000 0.000 0.217 80 S C 0.101 174.730 174.600 0.049 0.000 0.958 80 S CA -0.286 57.922 58.200 0.013 0.000 0.919 80 S CB -0.266 62.936 63.200 0.004 0.000 0.780 80 S HN 0.450 nan 8.310 nan 0.000 0.507 81 L N -0.390 120.871 121.223 0.063 0.000 2.350 81 L HA 0.558 4.898 4.340 -0.000 0.000 0.260 81 L C -0.758 176.219 176.870 0.178 0.000 1.015 81 L CA -1.051 53.879 54.840 0.150 0.000 0.821 81 L CB 1.278 43.446 42.059 0.181 0.000 1.370 81 L HN 0.280 nan 8.230 nan 0.000 0.416 82 W N 2.380 123.735 121.300 0.092 0.000 2.216 82 W HA 0.524 5.184 4.660 -0.000 0.000 0.326 82 W C -1.120 175.410 176.519 0.018 0.000 1.319 82 W CA -0.017 57.348 57.345 0.034 0.000 1.213 82 W CB 0.815 30.284 29.460 0.015 0.000 1.171 82 W HN 0.093 nan 8.180 nan 0.000 0.557 83 V N 8.634 127.914 119.914 -1.058 0.000 2.638 83 V HA 0.357 4.477 4.120 -0.000 0.000 0.306 83 V C -1.769 173.139 176.094 -1.978 0.000 1.052 83 V CA -2.136 59.403 62.300 -1.268 0.000 0.885 83 V CB 1.915 33.377 31.823 -0.602 0.000 0.999 83 V HN 0.484 nan 8.190 nan 0.000 0.424 84 P HA 0.094 nan 4.420 nan 0.000 0.268 84 P C -0.494 176.481 177.300 -0.541 0.000 1.204 84 P CA -0.013 62.374 63.100 -1.188 0.000 0.768 84 P CB 0.513 31.787 31.700 -0.712 0.000 0.842 85 D N 3.510 123.781 120.400 -0.214 0.000 2.934 85 D HA 0.058 4.698 4.640 -0.000 0.000 0.237 85 D C 0.177 176.527 176.300 0.083 0.000 1.158 85 D CA -0.100 53.885 54.000 -0.025 0.000 0.971 85 D CB -0.720 40.157 40.800 0.128 0.000 1.123 85 D HN 0.271 nan 8.370 nan 0.000 0.467 86 L N 0.392 121.631 121.223 0.026 0.000 2.426 86 L HA 0.457 4.797 4.340 -0.000 0.000 0.271 86 L C 0.584 177.519 176.870 0.108 0.000 1.169 86 L CA -0.406 54.491 54.840 0.095 0.000 0.836 86 L CB 0.851 42.946 42.059 0.059 0.000 1.112 86 L HN 0.273 nan 8.230 nan 0.000 0.465 87 A N 2.450 125.372 122.820 0.170 0.000 2.449 87 A HA 0.774 5.094 4.320 -0.000 0.000 0.302 87 A C -0.539 177.144 177.584 0.164 0.000 1.048 87 A CA -0.583 51.527 52.037 0.122 0.000 0.708 87 A CB 1.623 20.630 19.000 0.012 0.000 1.274 87 A HN 0.739 nan 8.150 nan 0.000 0.410 88 A N 1.448 124.357 122.820 0.149 0.000 2.350 88 A HA 0.513 4.833 4.320 -0.000 0.000 0.293 88 A C 0.331 178.077 177.584 0.271 0.000 1.231 88 A CA -0.344 51.807 52.037 0.189 0.000 0.883 88 A CB -0.409 18.819 19.000 0.380 0.000 1.133 88 A HN 0.784 nan 8.150 nan 0.000 0.533 89 Y N 2.290 122.691 120.300 0.168 0.000 2.165 89 Y HA -0.201 4.349 4.550 0.000 0.000 0.286 89 Y C 2.076 178.056 175.900 0.134 0.000 1.155 89 Y CA 1.926 60.126 58.100 0.166 0.000 1.164 89 Y CB -0.423 38.144 38.460 0.178 0.000 0.978 89 Y HN 0.847 nan 8.280 nan 0.000 0.513 90 N N 0.297 119.203 118.700 0.344 0.000 2.268 90 N HA 0.191 4.931 4.740 -0.000 0.000 0.204 90 N C 0.258 175.937 175.510 0.282 0.000 1.124 90 N CA 0.419 53.634 53.050 0.275 0.000 0.838 90 N CB -0.286 38.349 38.487 0.247 0.000 0.994 90 N HN 0.069 nan 8.380 nan 0.000 0.489 91 A N 1.228 124.184 122.820 0.225 0.000 2.445 91 A HA 0.400 4.720 4.320 -0.000 0.000 0.242 91 A C 1.107 178.637 177.584 -0.090 0.000 1.075 91 A CA -0.456 51.536 52.037 -0.076 0.000 0.777 91 A CB -0.064 18.840 19.000 -0.161 0.000 1.013 91 A HN 0.505 nan 8.150 nan 0.000 0.493 92 I N -0.503 119.967 120.570 -0.167 0.000 4.147 92 I HA 0.323 4.493 4.170 -0.000 0.000 0.329 92 I C 0.271 176.314 176.117 -0.124 0.000 1.424 92 I CA 0.243 61.483 61.300 -0.102 0.000 1.127 92 I CB 0.021 37.990 38.000 -0.051 0.000 1.128 92 I HN 0.464 nan 8.210 nan 0.000 0.417 93 S N 0.950 116.541 115.700 -0.181 0.000 2.588 93 S HA 0.545 5.015 4.470 -0.000 0.000 0.275 93 S C -0.609 173.897 174.600 -0.156 0.000 1.130 93 S CA -0.897 57.214 58.200 -0.148 0.000 0.855 93 S CB 1.846 64.964 63.200 -0.137 0.000 1.116 93 S HN 0.357 nan 8.310 nan 0.000 0.472 94 K N 0.538 120.867 120.400 -0.117 0.000 2.237 94 K HA 0.435 4.755 4.320 -0.000 0.000 0.270 94 K C -2.645 173.898 176.600 -0.096 0.000 1.015 94 K CA -1.512 54.711 56.287 -0.106 0.000 0.949 94 K CB -0.534 31.913 32.500 -0.089 0.000 0.976 94 K HN 0.368 nan 8.250 nan 0.000 0.472 95 P HA -0.026 nan 4.420 nan 0.000 0.266 95 P C -0.961 176.299 177.300 -0.065 0.000 1.215 95 P CA 0.248 63.312 63.100 -0.060 0.000 0.763 95 P CB 0.507 32.194 31.700 -0.022 0.000 0.806 96 E N 2.969 123.124 120.200 -0.075 0.000 1.996 96 E HA 0.199 4.549 4.350 -0.000 0.000 0.280 96 E C -0.578 175.976 176.600 -0.077 0.000 1.092 96 E CA -0.631 55.730 56.400 -0.064 0.000 0.862 96 E CB 0.462 30.129 29.700 -0.055 0.000 1.066 96 E HN 0.177 nan 8.360 nan 0.000 0.396 97 V N 7.050 126.928 119.914 -0.060 0.000 2.427 97 V HA 0.006 4.126 4.120 -0.000 0.000 0.268 97 V C 1.263 177.325 176.094 -0.053 0.000 1.046 97 V CA 0.155 62.417 62.300 -0.063 0.000 0.970 97 V CB 0.896 32.705 31.823 -0.024 0.000 1.001 97 V HN 0.775 nan 8.190 nan 0.000 0.476 98 L N 3.745 124.929 121.223 -0.066 0.000 2.416 98 L HA 0.108 4.448 4.340 -0.000 0.000 0.216 98 L C 1.220 178.063 176.870 -0.045 0.000 1.098 98 L CA 0.440 55.253 54.840 -0.045 0.000 0.840 98 L CB -0.190 41.850 42.059 -0.032 0.000 0.981 98 L HN 0.808 nan 8.230 nan 0.000 0.462 99 T N -2.882 111.634 114.554 -0.064 0.000 2.948 99 T HA 0.528 4.878 4.350 -0.000 0.000 0.285 99 T C -2.539 172.137 174.700 -0.040 0.000 1.019 99 T CA -2.015 60.041 62.100 -0.074 0.000 1.013 99 T CB 1.096 69.879 68.868 -0.142 0.000 1.117 99 T HN -0.246 nan 8.240 nan 0.000 0.533 100 P HA 0.153 nan 4.420 nan 0.000 0.268 100 P C -0.236 177.082 177.300 0.030 0.000 1.204 100 P CA -0.287 62.807 63.100 -0.009 0.000 0.768 100 P CB 0.262 31.950 31.700 -0.019 0.000 0.842 101 Q N 2.648 122.476 119.800 0.046 0.000 3.181 101 Q HA 0.248 4.588 4.340 -0.000 0.000 0.293 101 Q C -0.453 175.581 176.000 0.056 0.000 1.406 101 Q CA 0.192 56.051 55.803 0.094 0.000 1.026 101 Q CB -0.155 28.606 28.738 0.038 0.000 1.630 101 Q HN 0.482 nan 8.270 nan 0.000 0.553 102 L N 0.227 121.511 121.223 0.101 0.000 2.381 102 L HA 0.788 5.128 4.340 -0.000 0.000 0.268 102 L C -0.413 176.527 176.870 0.118 0.000 0.997 102 L CA -0.981 53.891 54.840 0.052 0.000 0.818 102 L CB 1.984 44.057 42.059 0.024 0.000 1.310 102 L HN 0.219 nan 8.230 nan 0.000 0.416 103 A N 2.134 124.985 122.820 0.052 0.000 2.356 103 A HA 0.831 5.151 4.320 -0.000 0.000 0.323 103 A C -0.902 176.695 177.584 0.021 0.000 1.119 103 A CA -0.638 51.446 52.037 0.078 0.000 0.790 103 A CB 1.695 20.698 19.000 0.005 0.000 1.273 103 A HN 0.655 nan 8.150 nan 0.000 0.452 104 R N 0.613 121.113 120.500 -0.001 0.000 2.229 104 R HA 0.560 4.900 4.340 -0.000 0.000 0.328 104 R C -1.403 174.877 176.300 -0.033 0.000 1.009 104 R CA -0.100 55.993 56.100 -0.011 0.000 0.864 104 R CB 0.824 31.110 30.300 -0.023 0.000 1.085 104 R HN 0.432 nan 8.270 nan 0.000 0.453 105 V N 5.600 125.534 119.914 0.034 0.000 2.417 105 V HA 0.416 4.536 4.120 -0.000 0.000 0.291 105 V C -0.228 175.942 176.094 0.127 0.000 1.024 105 V CA -0.859 61.480 62.300 0.064 0.000 0.861 105 V CB 1.820 33.739 31.823 0.161 0.000 0.985 105 V HN 0.500 nan 8.190 nan 0.000 0.436 106 V N 3.873 123.767 119.914 -0.033 0.000 2.743 106 V HA 0.227 4.347 4.120 -0.000 0.000 0.301 106 V C 1.536 177.324 176.094 -0.510 0.000 1.057 106 V CA 0.409 62.619 62.300 -0.150 0.000 1.006 106 V CB 1.765 33.495 31.823 -0.154 0.000 1.024 106 V HN 1.062 nan 8.190 nan 0.000 0.473 107 S N 1.599 116.769 115.700 -0.884 0.000 2.419 107 S HA -0.201 4.269 4.470 -0.000 0.000 0.235 107 S C 1.235 175.280 174.600 -0.926 0.000 1.019 107 S CA 1.450 58.595 58.200 -1.758 0.000 0.982 107 S CB -0.515 61.838 63.200 -1.412 0.000 0.789 107 S HN 0.974 nan 8.310 nan 0.000 0.490 108 D N 0.489 120.587 120.400 -0.504 0.000 2.363 108 D HA 0.234 4.874 4.640 -0.000 0.000 0.226 108 D C 1.429 177.602 176.300 -0.212 0.000 1.020 108 D CA 0.719 54.541 54.000 -0.296 0.000 0.892 108 D CB -0.726 39.954 40.800 -0.201 0.000 0.900 108 D HN 0.668 nan 8.370 nan 0.000 0.531 109 G N -0.535 108.130 108.800 -0.225 0.000 2.179 109 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.220 109 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.220 109 G C -0.057 174.769 174.900 -0.123 0.000 0.990 109 G CA -0.230 44.800 45.100 -0.116 0.000 0.646 109 G HN 0.294 nan 8.290 nan 0.000 0.517 110 E N 0.100 120.204 120.200 -0.159 0.000 2.383 110 E HA 0.526 4.876 4.350 -0.000 0.000 0.264 110 E C 0.197 176.638 176.600 -0.264 0.000 1.050 110 E CA -0.056 56.230 56.400 -0.190 0.000 0.896 110 E CB 1.921 31.531 29.700 -0.149 0.000 0.982 110 E HN 0.342 nan 8.360 nan 0.000 0.424 111 V N 3.285 122.923 119.914 -0.460 0.000 2.709 111 V HA 0.344 4.464 4.120 -0.000 0.000 0.308 111 V C -0.799 174.938 176.094 -0.594 0.000 1.062 111 V CA -0.986 60.939 62.300 -0.625 0.000 0.901 111 V CB 1.949 33.085 31.823 -1.145 0.000 1.003 111 V HN 0.412 nan 8.190 nan 0.000 0.425 112 L N 5.073 126.094 121.223 -0.337 0.000 2.376 112 L HA 0.676 5.016 4.340 -0.000 0.000 0.275 112 L C -1.665 175.182 176.870 -0.039 0.000 0.987 112 L CA -0.474 54.266 54.840 -0.167 0.000 0.828 112 L CB 1.488 43.491 42.059 -0.094 0.000 1.249 112 L HN 0.671 nan 8.230 nan 0.000 0.409 113 Y N 6.161 126.408 120.300 -0.089 0.000 2.331 113 Y HA 0.679 5.229 4.550 -0.000 0.000 0.334 113 Y C -1.020 174.893 175.900 0.021 0.000 0.960 113 Y CA -1.329 56.777 58.100 0.009 0.000 1.130 113 Y CB 1.776 40.343 38.460 0.179 0.000 1.164 113 Y HN 0.726 nan 8.280 nan 0.000 0.458 114 M N 10.477 129.845 119.600 -0.386 0.000 2.400 114 M HA 0.339 4.819 4.480 -0.000 0.000 0.241 114 M C -2.990 172.994 176.300 -0.526 0.000 1.158 114 M CA -1.651 53.404 55.300 -0.408 0.000 0.613 114 M CB 0.843 33.282 32.600 -0.267 0.000 1.615 114 M HN 0.409 nan 8.290 nan 0.000 0.371 115 P HA 0.154 nan 4.420 nan 0.000 0.274 115 P C -0.657 176.450 177.300 -0.321 0.000 1.231 115 P CA -0.086 62.730 63.100 -0.474 0.000 0.790 115 P CB 1.337 32.752 31.700 -0.475 0.000 0.951 116 S N 1.886 117.434 115.700 -0.254 0.000 2.475 116 S HA 0.468 4.938 4.470 -0.000 0.000 0.281 116 S C -0.140 174.345 174.600 -0.192 0.000 1.198 116 S CA -0.649 57.500 58.200 -0.085 0.000 1.063 116 S CB -0.610 62.610 63.200 0.033 0.000 0.972 116 S HN 0.248 nan 8.310 nan 0.000 0.486 117 I N 4.570 124.906 120.570 -0.390 0.000 2.465 117 I HA 0.451 4.621 4.170 -0.000 0.000 0.291 117 I C 0.096 175.936 176.117 -0.461 0.000 1.014 117 I CA -0.765 60.240 61.300 -0.491 0.000 1.093 117 I CB 1.949 39.514 38.000 -0.725 0.000 1.267 117 I HN 0.512 nan 8.210 nan 0.000 0.431 118 R N 5.859 126.238 120.500 -0.202 0.000 2.312 118 R HA 0.546 4.886 4.340 -0.000 0.000 0.311 118 R C -0.995 175.279 176.300 -0.042 0.000 1.004 118 R CA -0.233 55.825 56.100 -0.071 0.000 0.902 118 R CB 1.314 31.599 30.300 -0.026 0.000 1.073 118 R HN 0.717 nan 8.270 nan 0.000 0.457 119 Q N 2.978 122.814 119.800 0.060 0.000 2.426 119 Q HA 0.332 4.672 4.340 -0.000 0.000 0.278 119 Q C -1.393 174.492 176.000 -0.192 0.000 1.007 119 Q CA -0.899 54.850 55.803 -0.089 0.000 0.850 119 Q CB 1.892 30.580 28.738 -0.083 0.000 1.427 119 Q HN 0.611 nan 8.270 nan 0.000 0.391 120 R N 1.632 121.904 120.500 -0.382 0.000 2.540 120 R HA 0.628 4.968 4.340 -0.000 0.000 0.287 120 R C -1.003 174.925 176.300 -0.620 0.000 0.980 120 R CA -0.295 55.629 56.100 -0.294 0.000 0.966 120 R CB 1.025 31.248 30.300 -0.128 0.000 1.106 120 R HN 0.346 nan 8.270 nan 0.000 0.480 121 F N -0.681 119.292 119.950 0.039 0.000 2.603 121 F HA 0.292 4.819 4.527 -0.000 0.000 0.317 121 F C 0.311 176.128 175.800 0.029 0.000 1.066 121 F CA -0.931 57.089 58.000 0.034 0.000 0.941 121 F CB 2.204 41.220 39.000 0.026 0.000 1.291 121 F HN 0.315 nan 8.300 nan 0.000 0.472 122 S N 2.078 117.912 115.700 0.223 0.000 2.420 122 S HA 0.763 5.233 4.470 -0.000 0.000 0.313 122 S C -0.698 173.991 174.600 0.148 0.000 1.079 122 S CA -0.302 57.985 58.200 0.145 0.000 1.104 122 S CB -0.229 63.033 63.200 0.104 0.000 0.969 122 S HN 0.897 nan 8.310 nan 0.000 0.471 123 c N 2.332 121.002 118.600 0.118 0.000 3.284 123 c HA 0.600 5.170 4.570 -0.000 0.000 0.348 123 c C -0.735 173.398 174.090 0.071 0.000 1.448 123 c CA -1.000 55.382 56.329 0.087 0.000 1.223 123 c CB 0.459 43.011 42.510 0.069 0.000 1.588 123 c HN 0.644 nan 8.230 nan 0.000 0.451 124 D N 0.736 121.166 120.400 0.051 0.000 2.342 124 D HA 0.333 4.973 4.640 -0.000 0.000 0.260 124 D C 0.854 177.172 176.300 0.031 0.000 1.278 124 D CA 0.238 54.257 54.000 0.032 0.000 0.910 124 D CB 0.957 41.764 40.800 0.012 0.000 1.079 124 D HN 0.460 nan 8.370 nan 0.000 0.496 125 V N 2.632 122.565 119.914 0.031 0.000 3.650 125 V HA -0.024 4.096 4.120 -0.000 0.000 0.271 125 V C 1.088 177.152 176.094 -0.050 0.000 1.281 125 V CA 0.309 62.618 62.300 0.016 0.000 1.120 125 V CB -0.536 31.329 31.823 0.070 0.000 0.856 125 V HN 0.642 nan 8.190 nan 0.000 0.443 126 S N 1.464 117.143 115.700 -0.035 0.000 2.558 126 S HA 0.305 4.775 4.470 -0.000 0.000 0.291 126 S C 1.353 175.902 174.600 -0.085 0.000 1.306 126 S CA 0.514 58.689 58.200 -0.043 0.000 1.056 126 S CB 0.466 63.651 63.200 -0.026 0.000 0.836 126 S HN 1.508 nan 8.310 nan 0.000 0.504 127 G N 1.298 110.053 108.800 -0.074 0.000 2.153 127 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.252 127 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.252 127 G C 0.547 175.361 174.900 -0.143 0.000 0.994 127 G CA 0.235 45.280 45.100 -0.092 0.000 0.698 127 G HN 1.481 nan 8.290 nan 0.000 0.521 128 V N -0.283 119.533 119.914 -0.163 0.000 2.490 128 V HA -0.036 4.084 4.120 -0.000 0.000 0.250 128 V C 1.996 178.041 176.094 -0.080 0.000 1.061 128 V CA 2.933 65.100 62.300 -0.221 0.000 1.064 128 V CB -0.066 31.672 31.823 -0.141 0.000 0.670 128 V HN 0.425 nan 8.190 nan 0.000 0.461 129 D N -0.528 119.852 120.400 -0.034 0.000 2.325 129 D HA 0.120 4.760 4.640 -0.000 0.000 0.225 129 D C 0.527 176.811 176.300 -0.027 0.000 1.096 129 D CA 0.194 54.188 54.000 -0.009 0.000 0.844 129 D CB 0.142 40.946 40.800 0.006 0.000 0.925 129 D HN 0.482 nan 8.370 nan 0.000 0.513 130 T N -0.798 113.726 114.554 -0.050 0.000 2.944 130 T HA 0.169 4.519 4.350 -0.000 0.000 0.284 130 T C 1.249 175.919 174.700 -0.049 0.000 1.010 130 T CA -0.650 61.422 62.100 -0.047 0.000 1.025 130 T CB 1.653 70.489 68.868 -0.054 0.000 1.079 130 T HN -0.098 nan 8.240 nan 0.000 0.516 131 E N 0.802 120.978 120.200 -0.039 0.000 2.085 131 E HA -0.117 4.233 4.350 -0.000 0.000 0.194 131 E C 2.246 178.817 176.600 -0.048 0.000 0.994 131 E CA 1.312 57.690 56.400 -0.036 0.000 0.801 131 E CB -0.181 29.502 29.700 -0.028 0.000 0.743 131 E HN 0.402 nan 8.360 nan 0.000 0.453 132 S N -0.565 115.103 115.700 -0.054 0.000 2.402 132 S HA 0.066 4.536 4.470 -0.000 0.000 0.229 132 S C 0.942 175.486 174.600 -0.093 0.000 1.021 132 S CA 0.678 58.840 58.200 -0.063 0.000 0.974 132 S CB -0.487 62.678 63.200 -0.058 0.000 0.800 132 S HN 0.553 nan 8.310 nan 0.000 0.484 133 G N 0.526 109.255 108.800 -0.119 0.000 2.781 133 G HA2 0.122 4.082 3.960 -0.000 0.000 0.683 133 G HA3 0.122 4.082 3.960 -0.000 0.000 0.683 133 G C -0.302 174.440 174.900 -0.263 0.000 1.390 133 G CA -0.736 44.242 45.100 -0.204 0.000 0.850 133 G HN 0.791 nan 8.290 nan 0.000 0.557 134 A N -0.278 122.258 122.820 -0.473 0.000 2.322 134 A HA 0.805 5.125 4.320 -0.000 0.000 0.269 134 A C 0.648 178.034 177.584 -0.330 0.000 1.094 134 A CA 0.804 52.574 52.037 -0.445 0.000 0.807 134 A CB 0.810 19.426 19.000 -0.641 0.000 1.047 134 A HN 1.601 nan 8.150 nan 0.000 0.487 135 T N 1.639 116.107 114.554 -0.143 0.000 2.912 135 T HA 0.331 4.681 4.350 -0.000 0.000 0.326 135 T C -0.673 174.031 174.700 0.007 0.000 1.080 135 T CA -0.174 61.896 62.100 -0.050 0.000 1.000 135 T CB 0.245 69.084 68.868 -0.049 0.000 1.008 135 T HN 0.777 nan 8.240 nan 0.000 0.473 136 c N 5.704 124.348 118.600 0.074 0.000 2.285 136 c HA 0.607 5.177 4.570 -0.000 0.000 0.335 136 c C 0.216 174.277 174.090 -0.049 0.000 1.267 136 c CA -0.798 55.558 56.329 0.046 0.000 1.762 136 c CB -0.854 41.714 42.510 0.096 0.000 2.365 136 c HN 0.848 nan 8.230 nan 0.000 0.527 137 R N 5.312 125.787 120.500 -0.043 0.000 2.295 137 R HA 0.648 4.988 4.340 -0.000 0.000 0.324 137 R C -0.909 175.330 176.300 -0.102 0.000 0.968 137 R CA -0.208 55.855 56.100 -0.061 0.000 0.837 137 R CB 1.180 31.469 30.300 -0.018 0.000 1.133 137 R HN 0.716 nan 8.270 nan 0.000 0.450 138 I N 2.745 123.207 120.570 -0.181 0.000 2.362 138 I HA 0.285 4.455 4.170 -0.000 0.000 0.289 138 I C -0.070 175.935 176.117 -0.186 0.000 0.994 138 I CA -0.542 60.592 61.300 -0.277 0.000 1.158 138 I CB 1.622 39.271 38.000 -0.585 0.000 1.315 138 I HN 0.296 nan 8.210 nan 0.000 0.451 139 K N 6.940 127.258 120.400 -0.137 0.000 2.185 139 K HA 0.696 5.016 4.320 -0.000 0.000 0.269 139 K C -1.087 175.287 176.600 -0.377 0.000 0.987 139 K CA -0.557 55.597 56.287 -0.223 0.000 0.865 139 K CB 1.757 34.158 32.500 -0.164 0.000 1.090 139 K HN 0.484 nan 8.250 nan 0.000 0.450 140 I N 1.924 122.277 120.570 -0.362 0.000 2.499 140 I HA 0.465 4.635 4.170 -0.000 0.000 0.288 140 I C 0.014 176.001 176.117 -0.216 0.000 1.048 140 I CA -0.548 60.593 61.300 -0.266 0.000 1.062 140 I CB 2.245 40.184 38.000 -0.102 0.000 1.238 140 I HN 0.735 nan 8.210 nan 0.000 0.426 141 G N 2.648 111.380 108.800 -0.113 0.000 2.645 141 G HA2 0.406 4.366 3.960 -0.000 0.000 0.292 141 G HA3 0.406 4.366 3.960 -0.000 0.000 0.292 141 G C -1.492 173.585 174.900 0.295 0.000 1.415 141 G CA -0.548 44.627 45.100 0.124 0.000 0.785 141 G HN 0.440 nan 8.290 nan 0.000 0.483 142 S N -0.479 115.411 115.700 0.317 0.000 2.549 142 S HA 0.117 4.587 4.470 -0.000 0.000 0.283 142 S C 0.866 175.707 174.600 0.402 0.000 1.320 142 S CA -0.288 58.118 58.200 0.344 0.000 1.058 142 S CB 0.293 63.706 63.200 0.355 0.000 0.882 142 S HN 0.574 nan 8.310 nan 0.000 0.498 143 W N 3.718 125.104 121.300 0.142 0.000 2.523 143 W HA -0.048 4.612 4.660 -0.000 0.000 0.278 143 W C 1.383 177.896 176.519 -0.011 0.000 1.236 143 W CA 1.342 58.709 57.345 0.036 0.000 1.306 143 W CB -0.050 29.417 29.460 0.011 0.000 1.101 143 W HN 0.919 nan 8.180 nan 0.000 0.577 144 T N -4.197 110.411 114.554 0.090 0.000 3.016 144 T HA 0.186 4.536 4.350 -0.000 0.000 0.271 144 T C 0.057 174.749 174.700 -0.013 0.000 0.968 144 T CA -0.101 61.968 62.100 -0.051 0.000 0.891 144 T CB -0.278 68.526 68.868 -0.105 0.000 1.149 144 T HN -0.097 nan 8.240 nan 0.000 0.524 145 H N 2.843 122.065 119.070 0.254 0.000 2.504 145 H HA 0.394 4.950 4.556 0.000 0.000 0.322 145 H C 0.242 175.671 175.328 0.169 0.000 1.055 145 H CA -0.601 55.539 56.048 0.154 0.000 1.231 145 H CB 0.972 30.795 29.762 0.101 0.000 1.417 145 H HN 0.648 nan 8.280 nan 0.000 0.472 146 H N -0.285 118.822 119.070 0.061 0.000 2.309 146 H HA 0.113 4.669 4.556 0.000 0.000 0.341 146 H C 1.321 176.589 175.328 -0.101 0.000 1.677 146 H CA -0.117 55.737 56.048 -0.323 0.000 1.440 146 H CB 0.511 29.939 29.762 -0.557 0.000 1.693 146 H HN 0.431 nan 8.280 nan 0.000 0.608 147 S N -0.990 114.723 115.700 0.021 0.000 2.489 147 S HA -0.051 4.419 4.470 -0.000 0.000 0.228 147 S C 1.581 176.184 174.600 0.006 0.000 0.995 147 S CA 0.283 58.497 58.200 0.023 0.000 0.934 147 S CB -0.248 62.971 63.200 0.032 0.000 0.771 147 S HN 0.619 nan 8.310 nan 0.000 0.522 148 R N 0.732 121.247 120.500 0.024 0.000 2.313 148 R HA 0.221 4.561 4.340 -0.000 0.000 0.199 148 R C 1.462 177.672 176.300 -0.149 0.000 0.958 148 R CA 0.850 56.934 56.100 -0.027 0.000 1.047 148 R CB 0.001 30.351 30.300 0.084 0.000 0.955 148 R HN 0.631 nan 8.270 nan 0.000 0.481 149 E N -0.412 119.636 120.200 -0.253 0.000 2.399 149 E HA 0.227 4.577 4.350 -0.000 0.000 0.206 149 E C 0.070 176.579 176.600 -0.153 0.000 0.812 149 E CA 0.232 56.498 56.400 -0.224 0.000 1.138 149 E CB 0.953 30.500 29.700 -0.255 0.000 1.140 149 E HN 0.056 nan 8.360 nan 0.000 0.536 150 I N 1.749 122.278 120.570 -0.068 0.000 2.499 150 I HA 0.171 4.341 4.170 -0.000 0.000 0.288 150 I C -0.461 175.685 176.117 0.047 0.000 1.048 150 I CA -0.745 60.561 61.300 0.011 0.000 1.062 150 I CB 2.084 40.136 38.000 0.086 0.000 1.238 150 I HN -0.033 nan 8.210 nan 0.000 0.426 151 S N 6.268 121.999 115.700 0.052 0.000 2.608 151 S HA 0.829 5.299 4.470 -0.000 0.000 0.291 151 S C -0.608 174.045 174.600 0.088 0.000 1.146 151 S CA -0.546 57.694 58.200 0.067 0.000 1.043 151 S CB 1.932 65.162 63.200 0.052 0.000 1.037 151 S HN 0.408 nan 8.310 nan 0.000 0.520 152 V N 0.289 120.257 119.914 0.090 0.000 2.531 152 V HA 0.711 4.831 4.120 -0.000 0.000 0.301 152 V C -1.386 174.751 176.094 0.072 0.000 1.034 152 V CA -0.802 61.551 62.300 0.089 0.000 0.865 152 V CB 1.036 32.913 31.823 0.090 0.000 0.995 152 V HN 0.915 nan 8.190 nan 0.000 0.424 153 D N 4.902 125.344 120.400 0.069 0.000 2.575 153 D HA 0.626 5.266 4.640 -0.000 0.000 0.236 153 D C -2.882 173.449 176.300 0.051 0.000 1.075 153 D CA -1.252 52.781 54.000 0.055 0.000 0.860 153 D CB 2.885 43.717 40.800 0.053 0.000 1.475 153 D HN 0.471 nan 8.370 nan 0.000 0.474 154 P HA 0.054 nan 4.420 nan 0.000 0.272 154 P C -0.074 177.251 177.300 0.041 0.000 1.223 154 P CA -0.345 62.775 63.100 0.033 0.000 0.784 154 P CB 0.380 32.093 31.700 0.023 0.000 0.923 155 T N -0.713 113.866 114.554 0.043 0.000 2.813 155 T HA 0.147 4.497 4.350 -0.000 0.000 0.297 155 T C 0.358 175.081 174.700 0.038 0.000 1.036 155 T CA -0.364 61.763 62.100 0.045 0.000 1.044 155 T CB -0.621 68.278 68.868 0.051 0.000 0.993 155 T HN 0.337 nan 8.240 nan 0.000 0.535 156 T N 2.132 116.708 114.554 0.036 0.000 2.926 156 T HA 0.152 4.502 4.350 -0.000 0.000 0.307 156 T C 0.513 175.232 174.700 0.032 0.000 1.059 156 T CA -0.437 61.681 62.100 0.031 0.000 1.122 156 T CB 0.309 69.194 68.868 0.027 0.000 0.972 156 T HN 0.707 nan 8.240 nan 0.000 0.545 157 E N 1.503 121.718 120.200 0.026 0.000 2.325 157 E HA 0.165 4.515 4.350 -0.000 0.000 0.295 157 E C 0.939 177.553 176.600 0.023 0.000 1.461 157 E CA -0.202 56.213 56.400 0.025 0.000 1.698 157 E CB -0.154 29.557 29.700 0.019 0.000 1.496 157 E HN 0.584 nan 8.360 nan 0.000 0.474 158 N N 0.655 119.371 118.700 0.027 0.000 2.482 158 N HA -0.065 4.675 4.740 -0.000 0.000 0.179 158 N C 1.117 176.644 175.510 0.028 0.000 1.039 158 N CA 0.224 53.288 53.050 0.024 0.000 0.884 158 N CB 0.466 38.967 38.487 0.024 0.000 1.113 158 N HN 0.254 nan 8.380 nan 0.000 0.440 159 S N -0.124 115.602 115.700 0.042 0.000 2.695 159 S HA 0.018 4.488 4.470 -0.000 0.000 0.250 159 S C -0.056 174.569 174.600 0.043 0.000 1.355 159 S CA 0.019 58.253 58.200 0.057 0.000 0.965 159 S CB 0.555 63.811 63.200 0.093 0.000 0.987 159 S HN 0.153 nan 8.310 nan 0.000 0.576 160 D N -1.889 118.542 120.400 0.052 0.000 2.523 160 D HA 0.446 5.085 4.640 -0.000 0.000 0.236 160 D C -0.331 175.993 176.300 0.039 0.000 1.094 160 D CA -0.521 53.485 54.000 0.010 0.000 0.942 160 D CB 2.121 42.886 40.800 -0.058 0.000 1.447 160 D HN 0.559 nan 8.370 nan 0.000 0.479 161 D N -0.593 119.814 120.400 0.011 0.000 2.856 161 D HA 0.004 4.644 4.640 -0.000 0.000 0.283 161 D C 1.392 177.710 176.300 0.029 0.000 1.051 161 D CA 0.204 54.232 54.000 0.046 0.000 0.965 161 D CB -0.185 40.626 40.800 0.020 0.000 1.201 161 D HN 0.122 nan 8.370 nan 0.000 0.474 162 S N 0.776 116.460 115.700 -0.027 0.000 2.489 162 S HA -0.088 4.382 4.470 -0.000 0.000 0.228 162 S C 1.700 176.276 174.600 -0.041 0.000 0.995 162 S CA 0.485 58.683 58.200 -0.003 0.000 0.934 162 S CB 0.164 63.350 63.200 -0.023 0.000 0.771 162 S HN 0.305 nan 8.310 nan 0.000 0.522 163 E N 0.383 120.463 120.200 -0.200 0.000 2.130 163 E HA -0.212 4.138 4.350 -0.000 0.000 0.196 163 E C 0.746 177.026 176.600 -0.534 0.000 0.998 163 E CA 1.499 57.635 56.400 -0.441 0.000 0.806 163 E CB -0.116 29.159 29.700 -0.708 0.000 0.738 163 E HN 0.672 nan 8.360 nan 0.000 0.459 164 Y N -1.321 118.948 120.300 -0.052 0.000 2.457 164 Y HA 0.202 4.752 4.550 -0.000 0.000 0.263 164 Y C 0.183 176.024 175.900 -0.099 0.000 1.164 164 Y CA -0.562 57.434 58.100 -0.173 0.000 1.274 164 Y CB -0.001 38.146 38.460 -0.522 0.000 1.097 164 Y HN -0.003 nan 8.280 nan 0.000 0.523 165 F N 0.830 120.747 119.950 -0.055 0.000 2.429 165 F HA 0.302 4.829 4.527 -0.000 0.000 0.348 165 F C 0.888 176.669 175.800 -0.032 0.000 1.109 165 F CA -0.760 57.224 58.000 -0.027 0.000 1.232 165 F CB 0.743 39.741 39.000 -0.005 0.000 1.157 165 F HN -0.267 nan 8.300 nan 0.000 0.564 166 S N 4.306 119.560 115.700 -0.745 0.000 2.488 166 S HA 0.038 4.508 4.470 -0.000 0.000 0.278 166 S C 1.033 175.358 174.600 -0.458 0.000 1.259 166 S CA -0.298 57.608 58.200 -0.489 0.000 1.061 166 S CB 0.389 63.353 63.200 -0.394 0.000 0.910 166 S HN 0.803 nan 8.310 nan 0.000 0.491 167 Q N 4.018 123.583 119.800 -0.392 0.000 2.437 167 Q HA -0.120 4.220 4.340 -0.000 0.000 0.210 167 Q C 0.182 175.941 176.000 -0.401 0.000 0.972 167 Q CA 1.557 57.117 55.803 -0.404 0.000 0.903 167 Q CB -0.280 28.133 28.738 -0.541 0.000 0.967 167 Q HN 0.885 nan 8.270 nan 0.000 0.486 168 Y N 0.581 120.829 120.300 -0.088 0.000 2.462 168 Y HA 0.285 4.835 4.550 -0.000 0.000 0.261 168 Y C 1.030 176.892 175.900 -0.063 0.000 1.146 168 Y CA -0.474 57.589 58.100 -0.061 0.000 1.283 168 Y CB 0.392 38.820 38.460 -0.054 0.000 1.090 168 Y HN 0.028 nan 8.280 nan 0.000 0.526 169 S N 0.853 116.553 115.700 0.000 0.000 2.563 169 S HA 0.008 4.478 4.470 -0.000 0.000 0.284 169 S C 1.555 176.198 174.600 0.073 0.000 1.331 169 S CA -0.422 57.806 58.200 0.047 0.000 1.047 169 S CB 0.667 63.861 63.200 -0.010 0.000 0.859 169 S HN 0.403 nan 8.310 nan 0.000 0.514 170 R N 1.648 122.155 120.500 0.012 0.000 2.189 170 R HA -0.005 4.335 4.340 -0.000 0.000 0.223 170 R C -0.204 175.841 176.300 -0.425 0.000 1.092 170 R CA 0.865 56.794 56.100 -0.285 0.000 0.989 170 R CB -0.192 29.762 30.300 -0.577 0.000 0.876 170 R HN 0.522 nan 8.270 nan 0.000 0.457 171 F N 0.552 120.624 119.950 0.203 0.000 2.541 171 F HA 0.264 4.791 4.527 -0.000 0.000 0.331 171 F C 0.478 176.477 175.800 0.333 0.000 1.057 171 F CA -1.179 56.980 58.000 0.264 0.000 0.975 171 F CB 1.108 40.308 39.000 0.333 0.000 1.246 171 F HN -0.097 nan 8.300 nan 0.000 0.484 172 E N 0.576 121.012 120.200 0.394 0.000 2.343 172 E HA 0.604 4.954 4.350 -0.000 0.000 0.270 172 E C -1.607 174.986 176.600 -0.012 0.000 0.895 172 E CA -0.799 55.725 56.400 0.207 0.000 0.767 172 E CB 2.454 32.236 29.700 0.136 0.000 1.248 172 E HN 0.549 nan 8.360 nan 0.000 0.440 173 I N 3.280 123.691 120.570 -0.265 0.000 2.315 173 I HA 0.103 4.273 4.170 -0.000 0.000 0.291 173 I C 0.990 177.026 176.117 -0.136 0.000 1.006 173 I CA -0.444 60.682 61.300 -0.291 0.000 1.265 173 I CB 0.938 38.624 38.000 -0.523 0.000 1.387 173 I HN 0.571 nan 8.210 nan 0.000 0.475 174 L N 4.089 125.262 121.223 -0.084 0.000 2.127 174 L HA 0.193 4.533 4.340 -0.000 0.000 0.203 174 L C 0.210 177.042 176.870 -0.062 0.000 1.080 174 L CA 0.890 55.694 54.840 -0.060 0.000 0.768 174 L CB -0.087 41.941 42.059 -0.050 0.000 0.924 174 L HN 0.607 nan 8.230 nan 0.000 0.444 175 D N -1.782 118.576 120.400 -0.071 0.000 2.706 175 D HA 0.377 5.017 4.640 -0.000 0.000 0.225 175 D C -1.507 174.758 176.300 -0.058 0.000 1.241 175 D CA -0.152 53.815 54.000 -0.055 0.000 0.784 175 D CB 2.633 43.409 40.800 -0.040 0.000 1.521 175 D HN -0.325 nan 8.370 nan 0.000 0.461 176 V N 2.226 122.123 119.914 -0.029 0.000 2.482 176 V HA 0.644 4.764 4.120 -0.000 0.000 0.295 176 V C -0.059 176.043 176.094 0.012 0.000 1.026 176 V CA -0.626 61.677 62.300 0.004 0.000 0.856 176 V CB 1.562 33.428 31.823 0.071 0.000 1.001 176 V HN 0.721 nan 8.190 nan 0.000 0.424 177 T N 1.960 116.518 114.554 0.007 0.000 2.887 177 T HA 0.725 5.075 4.350 -0.000 0.000 0.288 177 T C -0.869 173.835 174.700 0.007 0.000 1.021 177 T CA -0.832 61.272 62.100 0.006 0.000 1.000 177 T CB 2.216 71.083 68.868 -0.002 0.000 1.034 177 T HN 0.542 nan 8.240 nan 0.000 0.467 178 Q N 1.977 121.782 119.800 0.007 0.000 2.309 178 Q HA 0.442 4.782 4.340 -0.000 0.000 0.270 178 Q C -0.851 175.152 176.000 0.005 0.000 1.023 178 Q CA -0.864 54.941 55.803 0.002 0.000 0.758 178 Q CB 2.712 31.453 28.738 0.004 0.000 1.247 178 Q HN 0.858 nan 8.270 nan 0.000 0.455 179 K N 0.685 121.086 120.400 0.003 0.000 2.400 179 K HA 0.592 4.912 4.320 -0.000 0.000 0.246 179 K C -0.865 175.743 176.600 0.012 0.000 0.995 179 K CA -1.136 55.156 56.287 0.009 0.000 0.840 179 K CB 2.378 34.883 32.500 0.009 0.000 1.293 179 K HN 0.102 nan 8.250 nan 0.000 0.445 180 K N 1.550 121.962 120.400 0.021 0.000 2.164 180 K HA 0.303 4.623 4.320 -0.000 0.000 0.258 180 K C -1.223 175.400 176.600 0.038 0.000 0.951 180 K CA -0.518 55.787 56.287 0.031 0.000 0.844 180 K CB 1.107 33.627 32.500 0.034 0.000 1.099 180 K HN 0.757 nan 8.250 nan 0.000 0.435 181 N N 0.859 119.592 118.700 0.054 0.000 2.229 181 N HA 0.147 4.887 4.740 -0.000 0.000 0.298 181 N C -1.568 173.997 175.510 0.091 0.000 1.114 181 N CA -0.518 52.571 53.050 0.066 0.000 0.776 181 N CB 2.117 40.650 38.487 0.078 0.000 1.501 181 N HN 0.457 nan 8.380 nan 0.000 0.474 182 S N 0.937 116.680 115.700 0.073 0.000 2.552 182 S HA 0.683 5.153 4.470 -0.000 0.000 0.314 182 S C -1.182 173.447 174.600 0.049 0.000 1.099 182 S CA -0.444 57.805 58.200 0.081 0.000 1.070 182 S CB 0.419 63.650 63.200 0.051 0.000 0.998 182 S HN 0.246 nan 8.310 nan 0.000 0.474 183 V N 4.520 124.477 119.914 0.071 0.000 2.668 183 V HA 0.437 4.557 4.120 -0.000 0.000 0.304 183 V C -0.344 175.698 176.094 -0.086 0.000 1.071 183 V CA -0.760 61.491 62.300 -0.082 0.000 0.894 183 V CB 2.163 33.864 31.823 -0.203 0.000 1.008 183 V HN 0.883 nan 8.190 nan 0.000 0.425 184 T N 4.915 119.379 114.554 -0.150 0.000 2.744 184 T HA 0.638 4.988 4.350 -0.000 0.000 0.291 184 T C -0.742 173.836 174.700 -0.203 0.000 0.957 184 T CA -0.063 62.003 62.100 -0.056 0.000 1.002 184 T CB 0.374 69.225 68.868 -0.029 0.000 0.919 184 T HN 0.407 nan 8.240 nan 0.000 0.468 185 Y N 0.861 121.192 120.300 0.050 0.000 2.453 185 Y HA 0.332 4.882 4.550 -0.000 0.000 0.326 185 Y C 1.863 177.759 175.900 -0.007 0.000 1.186 185 Y CA -1.089 57.011 58.100 -0.000 0.000 1.200 185 Y CB 1.091 39.516 38.460 -0.058 0.000 1.247 185 Y HN 0.680 nan 8.280 nan 0.000 0.482 186 S N -1.278 114.500 115.700 0.130 0.000 2.489 186 S HA -0.142 4.328 4.470 -0.000 0.000 0.228 186 S C 1.684 176.313 174.600 0.049 0.000 0.995 186 S CA 0.684 58.921 58.200 0.062 0.000 0.934 186 S CB -1.166 62.057 63.200 0.038 0.000 0.771 186 S HN 0.878 nan 8.310 nan 0.000 0.522 187 C N 0.535 119.865 119.300 0.051 0.000 2.432 187 C HA 0.382 4.842 4.460 -0.000 0.000 0.282 187 C C 0.896 175.887 174.990 0.003 0.000 1.388 187 C CA -1.013 58.004 59.018 -0.002 0.000 1.777 187 C CB -2.119 25.581 27.740 -0.068 0.000 1.882 187 C HN 0.654 nan 8.230 nan 0.000 0.520 188 C N 0.386 119.715 119.300 0.049 0.000 2.811 188 C HA 0.443 4.903 4.460 -0.000 0.000 0.352 188 C C -1.248 173.786 174.990 0.075 0.000 1.098 188 C CA -0.670 58.389 59.018 0.068 0.000 1.295 188 C CB 1.335 29.154 27.740 0.133 0.000 1.758 188 C HN 0.264 nan 8.230 nan 0.000 0.488 189 P HA -0.035 nan 4.420 nan 0.000 0.226 189 P C 0.218 177.476 177.300 -0.071 0.000 1.153 189 P CA 1.428 64.509 63.100 -0.031 0.000 0.777 189 P CB 0.556 32.222 31.700 -0.057 0.000 0.794 190 E N -0.037 120.089 120.200 -0.124 0.000 2.222 190 E HA 0.516 4.866 4.350 -0.000 0.000 0.272 190 E C -0.223 176.238 176.600 -0.231 0.000 0.982 190 E CA -0.913 55.325 56.400 -0.271 0.000 0.842 190 E CB 1.941 31.269 29.700 -0.621 0.000 1.144 190 E HN -0.031 nan 8.360 nan 0.000 0.397 191 A N 2.428 125.126 122.820 -0.203 0.000 2.363 191 A HA 0.410 4.730 4.320 -0.000 0.000 0.270 191 A C -1.070 176.374 177.584 -0.234 0.000 1.121 191 A CA -0.109 51.870 52.037 -0.097 0.000 0.800 191 A CB 0.026 19.009 19.000 -0.028 0.000 1.052 191 A HN 0.495 nan 8.150 nan 0.000 0.493 192 Y N 0.956 121.369 120.300 0.190 0.000 2.341 192 Y HA 0.350 4.900 4.550 -0.000 0.000 0.338 192 Y C 0.537 176.581 175.900 0.239 0.000 0.965 192 Y CA -0.356 57.883 58.100 0.231 0.000 1.108 192 Y CB 1.590 40.203 38.460 0.256 0.000 1.180 192 Y HN 0.692 nan 8.280 nan 0.000 0.458 193 E N 2.580 122.967 120.200 0.311 0.000 2.277 193 E HA 0.325 4.675 4.350 -0.000 0.000 0.274 193 E C -1.222 175.529 176.600 0.252 0.000 1.022 193 E CA -0.643 55.894 56.400 0.228 0.000 0.853 193 E CB 1.256 31.044 29.700 0.145 0.000 1.086 193 E HN 0.696 nan 8.360 nan 0.000 0.397 194 D N -1.118 119.388 120.400 0.177 0.000 2.570 194 D HA 0.397 5.037 4.640 -0.000 0.000 0.244 194 D C -1.271 175.045 176.300 0.027 0.000 1.178 194 D CA -0.789 53.252 54.000 0.069 0.000 0.881 194 D CB 1.149 41.939 40.800 -0.016 0.000 1.453 194 D HN 0.101 nan 8.370 nan 0.000 0.447 195 V N 0.455 120.354 119.914 -0.024 0.000 2.394 195 V HA 0.326 4.446 4.120 -0.000 0.000 0.282 195 V C -0.209 175.847 176.094 -0.063 0.000 1.031 195 V CA -0.639 61.647 62.300 -0.025 0.000 0.881 195 V CB 1.208 33.020 31.823 -0.018 0.000 0.982 195 V HN 0.617 nan 8.190 nan 0.000 0.451 196 E N 3.824 124.002 120.200 -0.037 0.000 2.115 196 E HA 0.473 4.823 4.350 -0.000 0.000 0.282 196 E C -1.320 175.253 176.600 -0.045 0.000 0.987 196 E CA -0.433 55.941 56.400 -0.045 0.000 0.797 196 E CB 1.562 31.255 29.700 -0.011 0.000 1.086 196 E HN 0.510 nan 8.360 nan 0.000 0.397 197 V N 3.902 123.774 119.914 -0.071 0.000 2.347 197 V HA 0.209 4.329 4.120 -0.000 0.000 0.280 197 V C -0.236 175.833 176.094 -0.041 0.000 1.021 197 V CA -0.656 61.615 62.300 -0.049 0.000 0.847 197 V CB 1.488 33.265 31.823 -0.076 0.000 0.990 197 V HN 0.597 nan 8.190 nan 0.000 0.444 198 S N 5.874 121.561 115.700 -0.022 0.000 2.423 198 S HA 0.455 4.925 4.470 -0.000 0.000 0.317 198 S C -0.380 174.187 174.600 -0.054 0.000 1.065 198 S CA -0.341 57.837 58.200 -0.036 0.000 1.111 198 S CB 0.823 64.008 63.200 -0.025 0.000 0.968 198 S HN 0.573 nan 8.310 nan 0.000 0.474 199 L N 5.133 126.288 121.223 -0.114 0.000 2.288 199 L HA 0.337 4.677 4.340 -0.000 0.000 0.283 199 L C 0.086 176.939 176.870 -0.027 0.000 1.072 199 L CA -0.027 54.680 54.840 -0.221 0.000 0.862 199 L CB -0.013 41.690 42.059 -0.593 0.000 1.245 199 L HN 0.606 nan 8.230 nan 0.000 0.432 200 N N 5.297 123.976 118.700 -0.036 0.000 2.415 200 N HA 0.337 5.077 4.740 -0.000 0.000 0.246 200 N C -1.161 174.364 175.510 0.025 0.000 1.078 200 N CA -0.344 52.695 53.050 -0.018 0.000 0.942 200 N CB 0.447 38.901 38.487 -0.054 0.000 1.140 200 N HN 0.483 nan 8.380 nan 0.000 0.501 201 F N 1.868 121.713 119.950 -0.175 0.000 2.675 201 F HA 0.688 5.215 4.527 0.000 0.000 0.324 201 F C -0.904 174.872 175.800 -0.041 0.000 1.106 201 F CA -1.264 56.645 58.000 -0.151 0.000 0.970 201 F CB 1.083 39.945 39.000 -0.230 0.000 1.385 201 F HN 0.382 nan 8.300 nan 0.000 0.489 202 R N 0.889 121.428 120.500 0.065 0.000 2.716 202 R HA 0.488 4.828 4.340 -0.000 0.000 0.271 202 R C -1.897 174.593 176.300 0.317 0.000 1.028 202 R CA -1.196 54.925 56.100 0.035 0.000 0.883 202 R CB 1.595 31.871 30.300 -0.041 0.000 1.250 202 R HN 0.771 nan 8.270 nan 0.000 0.465 203 K N 1.800 122.345 120.400 0.241 0.000 2.401 203 K HA 0.108 4.428 4.320 -0.000 0.000 0.278 203 K C -0.675 175.915 176.600 -0.018 0.000 1.018 203 K CA -0.020 56.284 56.287 0.027 0.000 0.981 203 K CB 0.730 33.212 32.500 -0.030 0.000 0.933 203 K HN 0.458 nan 8.250 nan 0.000 0.477 204 K N 1.958 122.314 120.400 -0.074 0.000 2.451 204 K HA 0.298 4.618 4.320 -0.000 0.000 0.280 204 K C -0.011 176.566 176.600 -0.039 0.000 1.020 204 K CA 0.830 57.097 56.287 -0.033 0.000 1.008 204 K CB 0.853 33.333 32.500 -0.033 0.000 0.917 204 K HN 0.849 nan 8.250 nan 0.000 0.478 205 G N 0.000 108.788 108.800 -0.020 0.000 5.446 205 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 205 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 205 G CA 0.000 45.088 45.100 -0.020 0.000 0.502 205 G HN 0.000 nan 8.290 nan 0.000 0.925