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 1k6d_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKTKLMTLQD ATGFFRDGMT IMVGGFMGIG TPSRLVEALL ESGVRDLTLI DATA SEQUENCE ANDTAFVDTG IGPLIVNGRV RKVIASHIGT NPETGRRMIS GEMDVVLVPQ DATA SEQUENCE GTLIEQIRCG GAGLGGFLTP TGVGTVVEEG KQTLTLDGKT WLLERPLRAD DATA SEQUENCE LALIRAHRCD TLGNLTYQLS ARNFNPLIAL AADITLVEPD ELVETGELQP DATA SEQUENCE DHIVTPGAVI DHIIVSQES 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.321 176.300 0.035 0.000 1.140 1 M CA 0.000 55.331 55.300 0.052 0.000 0.988 1 M CB 0.000 32.624 32.600 0.041 0.000 1.302 2 K N -0.044 120.375 120.400 0.031 0.000 2.437 2 K HA 0.690 5.025 4.320 0.025 0.000 0.205 2 K C 0.342 176.955 176.600 0.022 0.000 1.026 2 K CA 0.815 57.114 56.287 0.020 0.000 1.153 2 K CB 0.118 32.627 32.500 0.015 0.000 0.863 2 K HN 1.176 nan 8.250 nan 0.000 0.502 3 T N -0.781 113.794 114.554 0.036 0.000 3.159 3 T HA 0.322 4.687 4.350 0.025 0.000 0.343 3 T C -0.440 174.299 174.700 0.064 0.000 1.364 3 T CA -0.474 61.650 62.100 0.040 0.000 1.102 3 T CB 1.244 70.139 68.868 0.046 0.000 1.263 3 T HN 0.233 nan 8.240 nan 0.000 0.477 4 K N 2.506 122.925 120.400 0.033 0.000 2.367 4 K HA 0.271 4.606 4.320 0.025 0.000 0.194 4 K C 0.323 176.986 176.600 0.105 0.000 1.027 4 K CA -0.242 56.058 56.287 0.022 0.000 1.075 4 K CB 0.274 32.735 32.500 -0.066 0.000 0.845 4 K HN 0.295 nan 8.250 nan 0.000 0.529 5 L N 2.668 123.939 121.223 0.079 0.000 2.410 5 L HA 0.249 4.604 4.340 0.025 0.000 0.273 5 L C 0.148 177.073 176.870 0.091 0.000 1.152 5 L CA 0.876 55.758 54.840 0.069 0.000 0.855 5 L CB -0.425 41.658 42.059 0.040 0.000 1.129 5 L HN 0.270 nan 8.230 nan 0.000 0.463 6 M N 1.399 121.044 119.600 0.075 0.000 2.880 6 M HA 0.664 5.159 4.480 0.025 0.000 0.269 6 M C -0.437 175.886 176.300 0.038 0.000 1.248 6 M CA -0.779 54.557 55.300 0.060 0.000 0.821 6 M CB 2.476 35.117 32.600 0.069 0.000 1.650 6 M HN 0.438 nan 8.290 nan 0.000 0.479 7 T N -1.305 113.266 114.554 0.030 0.000 2.948 7 T HA 0.528 4.894 4.350 0.025 0.000 0.285 7 T C 0.785 175.501 174.700 0.026 0.000 1.019 7 T CA -1.005 61.110 62.100 0.025 0.000 1.013 7 T CB 1.281 70.161 68.868 0.020 0.000 1.117 7 T HN 0.769 nan 8.240 nan 0.000 0.533 8 L N 0.286 121.528 121.223 0.031 0.000 2.131 8 L HA -0.093 4.262 4.340 0.025 0.000 0.210 8 L C 2.997 179.891 176.870 0.040 0.000 1.092 8 L CA 1.393 56.259 54.840 0.043 0.000 0.759 8 L CB -0.449 41.642 42.059 0.054 0.000 0.903 8 L HN 0.782 nan 8.230 nan 0.000 0.435 9 Q N 0.232 120.050 119.800 0.029 0.000 2.124 9 Q HA -0.222 4.133 4.340 0.025 0.000 0.202 9 Q C 1.629 177.629 176.000 0.000 0.000 0.977 9 Q CA 1.730 57.545 55.803 0.020 0.000 0.850 9 Q CB -0.100 28.646 28.738 0.013 0.000 0.901 9 Q HN 0.415 nan 8.270 nan 0.000 0.429 10 D N -0.363 120.040 120.400 0.004 0.000 2.219 10 D HA -0.083 4.572 4.640 0.025 0.000 0.205 10 D C 1.536 177.858 176.300 0.037 0.000 0.970 10 D CA 1.130 55.130 54.000 0.001 0.000 0.851 10 D CB -0.232 40.582 40.800 0.023 0.000 0.943 10 D HN 0.413 nan 8.370 nan 0.000 0.488 11 A N 0.712 123.538 122.820 0.010 0.000 1.940 11 A HA -0.186 4.150 4.320 0.025 0.000 0.219 11 A C 2.323 179.669 177.584 -0.397 0.000 1.176 11 A CA 1.931 53.914 52.037 -0.089 0.000 0.631 11 A CB -0.946 18.003 19.000 -0.085 0.000 0.814 11 A HN 0.197 nan 8.150 nan 0.000 0.446 12 T N -0.030 114.372 114.554 -0.253 0.000 2.778 12 T HA -0.119 4.246 4.350 0.025 0.000 0.269 12 T C 1.750 176.283 174.700 -0.278 0.000 1.050 12 T CA 1.400 63.360 62.100 -0.234 0.000 1.137 12 T CB -0.546 68.320 68.868 -0.003 0.000 0.860 12 T HN 0.616 nan 8.240 nan 0.000 0.468 13 G N -0.455 108.188 108.800 -0.262 0.000 2.708 13 G HA2 0.021 3.996 3.960 0.025 0.000 0.210 13 G HA3 0.021 3.996 3.960 0.025 0.000 0.210 13 G C 0.766 175.370 174.900 -0.494 0.000 1.141 13 G CA 0.005 44.894 45.100 -0.352 0.000 0.788 13 G HN 0.503 nan 8.290 nan 0.000 0.531 14 F N -0.743 118.957 119.950 -0.418 0.000 2.720 14 F HA 0.421 4.964 4.527 0.026 0.000 0.301 14 F C 0.106 175.851 175.800 -0.092 0.000 1.103 14 F CA -1.030 56.804 58.000 -0.278 0.000 1.291 14 F CB 0.361 39.176 39.000 -0.307 0.000 1.086 14 F HN -0.125 nan 8.300 nan 0.000 0.592 15 F N 1.872 121.917 119.950 0.159 0.000 2.424 15 F HA 0.533 5.075 4.527 0.025 0.000 0.356 15 F C 0.376 176.210 175.800 0.056 0.000 1.110 15 F CA -1.260 56.800 58.000 0.100 0.000 1.161 15 F CB 0.262 39.310 39.000 0.081 0.000 1.115 15 F HN -0.221 nan 8.300 nan 0.000 0.507 16 R N 0.993 121.637 120.500 0.240 0.000 2.795 16 R HA 0.387 4.743 4.340 0.025 0.000 0.275 16 R C -1.265 175.097 176.300 0.103 0.000 0.981 16 R CA -1.272 54.907 56.100 0.132 0.000 0.917 16 R CB 1.782 32.139 30.300 0.094 0.000 1.202 16 R HN 0.417 nan 8.270 nan 0.000 0.469 17 D N 0.248 120.690 120.400 0.070 0.000 2.423 17 D HA 0.197 4.852 4.640 0.025 0.000 0.238 17 D C 1.157 177.484 176.300 0.045 0.000 1.142 17 D CA 1.797 55.826 54.000 0.049 0.000 0.884 17 D CB 0.587 41.408 40.800 0.036 0.000 1.199 17 D HN 0.743 nan 8.370 nan 0.000 0.438 18 G N 1.195 110.016 108.800 0.035 0.000 2.166 18 G HA2 -0.311 3.664 3.960 0.025 0.000 0.260 18 G HA3 -0.311 3.664 3.960 0.025 0.000 0.260 18 G C 0.462 175.387 174.900 0.041 0.000 0.986 18 G CA 0.929 46.048 45.100 0.032 0.000 0.683 18 G HN 0.584 nan 8.290 nan 0.000 0.527 19 M N -0.597 119.036 119.600 0.055 0.000 2.227 19 M HA 0.704 5.199 4.480 0.025 0.000 0.316 19 M C -0.087 176.247 176.300 0.056 0.000 1.144 19 M CA -0.062 55.278 55.300 0.066 0.000 1.121 19 M CB 1.038 33.697 32.600 0.099 0.000 1.440 19 M HN -0.029 nan 8.290 nan 0.000 0.473 20 T N 3.100 117.690 114.554 0.060 0.000 2.749 20 T HA 0.667 5.032 4.350 0.025 0.000 0.287 20 T C -0.364 174.375 174.700 0.065 0.000 0.970 20 T CA -0.439 61.693 62.100 0.053 0.000 0.980 20 T CB 0.315 69.213 68.868 0.050 0.000 0.924 20 T HN 0.526 nan 8.240 nan 0.000 0.456 21 I N 3.375 123.977 120.570 0.055 0.000 2.498 21 I HA 0.433 4.618 4.170 0.025 0.000 0.290 21 I C -0.265 175.887 176.117 0.059 0.000 1.032 21 I CA -0.798 60.539 61.300 0.062 0.000 1.073 21 I CB 2.060 40.086 38.000 0.043 0.000 1.251 21 I HN 0.379 nan 8.210 nan 0.000 0.426 22 M N 5.707 125.351 119.600 0.074 0.000 2.209 22 M HA 0.529 5.024 4.480 0.025 0.000 0.355 22 M C -1.032 175.319 176.300 0.086 0.000 1.171 22 M CA -0.610 54.743 55.300 0.090 0.000 1.069 22 M CB 1.862 34.522 32.600 0.100 0.000 1.622 22 M HN 0.277 nan 8.290 nan 0.000 0.459 23 V N 2.698 122.662 119.914 0.084 0.000 2.588 23 V HA 0.603 4.738 4.120 0.025 0.000 0.304 23 V C 0.453 176.594 176.094 0.078 0.000 1.042 23 V CA -0.960 61.379 62.300 0.066 0.000 0.877 23 V CB 1.627 33.466 31.823 0.026 0.000 0.996 23 V HN 0.996 nan 8.190 nan 0.000 0.425 24 G N 1.930 110.786 108.800 0.093 0.000 2.634 24 G HA2 0.629 4.605 3.960 0.025 0.000 0.255 24 G HA3 0.629 4.605 3.960 0.025 0.000 0.255 24 G C 0.200 175.131 174.900 0.052 0.000 1.205 24 G CA 0.233 45.395 45.100 0.104 0.000 0.884 24 G HN 1.696 nan 8.290 nan 0.000 0.549 25 G N -1.628 107.200 108.800 0.047 0.000 2.535 25 G HA2 0.421 4.396 3.960 0.025 0.000 0.662 25 G HA3 0.421 4.396 3.960 0.025 0.000 0.662 25 G C -1.256 173.656 174.900 0.021 0.000 1.417 25 G CA -0.532 44.591 45.100 0.038 0.000 0.866 25 G HN 1.420 nan 8.290 nan 0.000 0.647 26 F N 4.613 124.521 119.950 -0.071 0.000 2.445 26 F HA 0.645 5.188 4.527 0.026 0.000 0.348 26 F C 0.914 176.696 175.800 -0.029 0.000 1.125 26 F CA -1.234 56.713 58.000 -0.089 0.000 0.983 26 F CB 1.117 40.082 39.000 -0.058 0.000 1.198 26 F HN 0.662 nan 8.300 nan 0.000 0.436 27 M N 5.003 124.208 119.600 -0.658 0.000 2.436 27 M HA -0.234 4.261 4.480 0.025 0.000 0.197 27 M C 1.138 177.372 176.300 -0.109 0.000 0.442 27 M CA 1.370 56.386 55.300 -0.474 0.000 0.473 27 M CB -2.305 29.840 32.600 -0.757 0.000 1.685 27 M HN 1.378 nan 8.290 nan 0.000 0.835 28 G N -1.359 107.403 108.800 -0.063 0.000 2.234 28 G HA2 -0.227 3.748 3.960 0.025 0.000 0.235 28 G HA3 -0.227 3.748 3.960 0.025 0.000 0.235 28 G C 0.093 175.010 174.900 0.027 0.000 0.997 28 G CA 0.024 45.132 45.100 0.013 0.000 0.623 28 G HN 0.455 nan 8.290 nan 0.000 0.514 29 I N 1.820 122.419 120.570 0.049 0.000 2.352 29 I HA 0.520 4.705 4.170 0.025 0.000 0.290 29 I C 1.558 177.746 176.117 0.118 0.000 1.036 29 I CA 0.921 62.282 61.300 0.101 0.000 1.336 29 I CB 0.090 38.193 38.000 0.171 0.000 1.407 29 I HN 1.293 nan 8.210 nan 0.000 0.497 30 G N 4.268 113.125 108.800 0.095 0.000 2.149 30 G HA2 -0.207 3.768 3.960 0.025 0.000 0.235 30 G HA3 -0.207 3.768 3.960 0.025 0.000 0.235 30 G C 0.301 175.258 174.900 0.095 0.000 1.018 30 G CA -0.122 45.041 45.100 0.104 0.000 0.728 30 G HN 0.578 nan 8.290 nan 0.000 0.508 31 T N 2.349 116.947 114.554 0.073 0.000 2.875 31 T HA 0.564 4.929 4.350 0.025 0.000 0.284 31 T C -2.098 172.640 174.700 0.065 0.000 0.995 31 T CA -0.959 61.177 62.100 0.060 0.000 1.060 31 T CB 2.299 71.189 68.868 0.037 0.000 0.967 31 T HN 0.113 nan 8.240 nan 0.000 0.476 32 P HA 0.214 nan 4.420 nan 0.000 0.252 32 P C 0.616 177.949 177.300 0.055 0.000 1.727 32 P CA -0.070 63.072 63.100 0.069 0.000 1.134 32 P CB 0.240 31.987 31.700 0.078 0.000 1.876 33 S N 3.047 118.776 115.700 0.048 0.000 2.368 33 S HA -0.219 4.266 4.470 0.025 0.000 0.226 33 S C 1.884 176.509 174.600 0.040 0.000 1.044 33 S CA 1.435 59.657 58.200 0.038 0.000 1.062 33 S CB -0.362 62.858 63.200 0.034 0.000 0.931 33 S HN 0.492 nan 8.310 nan 0.000 0.440 34 R N 0.361 120.891 120.500 0.049 0.000 2.115 34 R HA 0.082 4.437 4.340 0.025 0.000 0.230 34 R C 2.285 178.633 176.300 0.080 0.000 1.111 34 R CA 0.825 56.959 56.100 0.057 0.000 0.976 34 R CB -0.412 29.921 30.300 0.054 0.000 0.870 34 R HN 0.369 nan 8.270 nan 0.000 0.445 35 L N 0.117 121.394 121.223 0.090 0.000 2.093 35 L HA -0.138 4.217 4.340 0.025 0.000 0.208 35 L C 2.248 179.178 176.870 0.100 0.000 1.085 35 L CA 0.815 55.740 54.840 0.142 0.000 0.755 35 L CB -0.192 41.950 42.059 0.139 0.000 0.904 35 L HN 0.019 nan 8.230 nan 0.000 0.435 36 V N -0.404 119.532 119.914 0.037 0.000 2.453 36 V HA -0.233 3.902 4.120 0.025 0.000 0.247 36 V C 2.286 178.362 176.094 -0.030 0.000 1.048 36 V CA 1.544 63.828 62.300 -0.026 0.000 1.049 36 V CB -0.352 31.462 31.823 -0.015 0.000 0.672 36 V HN 0.442 nan 8.190 nan 0.000 0.457 37 E N 0.343 120.552 120.200 0.014 0.000 2.077 37 E HA -0.192 4.174 4.350 0.025 0.000 0.193 37 E C 2.362 178.987 176.600 0.041 0.000 0.989 37 E CA 1.311 57.724 56.400 0.021 0.000 0.800 37 E CB -0.323 29.398 29.700 0.035 0.000 0.746 37 E HN 0.594 nan 8.360 nan 0.000 0.452 38 A N 1.298 124.177 122.820 0.099 0.000 1.877 38 A HA -0.193 4.142 4.320 0.025 0.000 0.216 38 A C 2.178 179.871 177.584 0.181 0.000 1.186 38 A CA 1.183 53.343 52.037 0.204 0.000 0.620 38 A CB -0.644 18.560 19.000 0.341 0.000 0.822 38 A HN 0.241 nan 8.150 nan 0.000 0.443 39 L N -0.410 120.747 121.223 -0.109 0.000 2.013 39 L HA -0.160 4.195 4.340 0.025 0.000 0.212 39 L C 2.225 178.942 176.870 -0.255 0.000 1.073 39 L CA 1.915 56.358 54.840 -0.663 0.000 0.753 39 L CB -0.518 41.057 42.059 -0.806 0.000 0.890 39 L HN 0.406 nan 8.230 nan 0.000 0.432 40 L N -0.230 120.914 121.223 -0.131 0.000 2.046 40 L HA -0.232 4.124 4.340 0.025 0.000 0.208 40 L C 2.421 179.282 176.870 -0.015 0.000 1.077 40 L CA 2.323 57.124 54.840 -0.065 0.000 0.747 40 L CB -0.993 41.042 42.059 -0.040 0.000 0.896 40 L HN 0.616 nan 8.230 nan 0.000 0.432 41 E N -0.406 119.805 120.200 0.019 0.000 2.204 41 E HA -0.196 4.169 4.350 0.025 0.000 0.194 41 E C 2.112 178.752 176.600 0.066 0.000 0.989 41 E CA 1.178 57.605 56.400 0.045 0.000 0.824 41 E CB 0.127 29.864 29.700 0.061 0.000 0.756 41 E HN 0.656 nan 8.360 nan 0.000 0.477 42 S N -0.636 115.125 115.700 0.102 0.000 2.474 42 S HA -0.024 4.461 4.470 0.025 0.000 0.235 42 S C 1.714 176.364 174.600 0.084 0.000 0.997 42 S CA 0.969 59.257 58.200 0.146 0.000 0.949 42 S CB -0.339 63.050 63.200 0.315 0.000 0.766 42 S HN 0.491 nan 8.310 nan 0.000 0.517 43 G N 0.747 109.572 108.800 0.041 0.000 2.166 43 G HA2 -0.297 3.678 3.960 0.025 0.000 0.260 43 G HA3 -0.297 3.678 3.960 0.025 0.000 0.260 43 G C 0.280 175.194 174.900 0.023 0.000 0.986 43 G CA 0.493 45.608 45.100 0.024 0.000 0.683 43 G HN 1.644 nan 8.290 nan 0.000 0.527 44 V N -1.849 118.081 119.914 0.028 0.000 3.051 44 V HA 0.838 4.973 4.120 0.025 0.000 0.306 44 V C 0.528 176.624 176.094 0.003 0.000 1.083 44 V CA 0.208 62.527 62.300 0.031 0.000 1.104 44 V CB 1.067 32.927 31.823 0.062 0.000 1.027 44 V HN 1.010 nan 8.190 nan 0.000 0.483 45 R N 0.198 120.704 120.500 0.010 0.000 2.929 45 R HA 0.585 4.941 4.340 0.025 0.000 0.259 45 R C -0.640 175.664 176.300 0.006 0.000 1.141 45 R CA -0.544 55.556 56.100 0.001 0.000 0.991 45 R CB 0.289 30.589 30.300 0.001 0.000 1.287 45 R HN 0.533 nan 8.270 nan 0.000 0.450 46 D N 0.044 120.446 120.400 0.003 0.000 2.837 46 D HA -0.128 4.527 4.640 0.025 0.000 0.230 46 D C -0.578 175.727 176.300 0.008 0.000 1.152 46 D CA 0.992 54.995 54.000 0.006 0.000 0.736 46 D CB -0.900 39.907 40.800 0.011 0.000 1.084 46 D HN 0.352 nan 8.370 nan 0.000 0.429 47 L N -0.202 121.022 121.223 0.001 0.000 2.418 47 L HA 0.336 4.692 4.340 0.025 0.000 0.265 47 L C 1.113 177.985 176.870 0.003 0.000 1.143 47 L CA 0.098 54.940 54.840 0.002 0.000 0.809 47 L CB 1.050 43.099 42.059 -0.016 0.000 1.124 47 L HN -0.180 nan 8.230 nan 0.000 0.456 48 T N 3.396 117.957 114.554 0.012 0.000 2.791 48 T HA 0.538 4.903 4.350 0.025 0.000 0.288 48 T C -0.274 174.435 174.700 0.016 0.000 0.999 48 T CA -0.407 61.701 62.100 0.014 0.000 0.952 48 T CB 0.620 69.502 68.868 0.023 0.000 0.938 48 T HN 0.251 nan 8.240 nan 0.000 0.444 49 L N 4.380 125.609 121.223 0.009 0.000 2.317 49 L HA 0.642 4.997 4.340 0.025 0.000 0.281 49 L C -0.370 176.515 176.870 0.026 0.000 1.024 49 L CA -0.969 53.878 54.840 0.011 0.000 0.810 49 L CB 1.577 43.631 42.059 -0.008 0.000 1.240 49 L HN 0.498 nan 8.230 nan 0.000 0.427 50 I N 2.774 123.372 120.570 0.046 0.000 2.410 50 I HA 0.712 4.897 4.170 0.025 0.000 0.286 50 I C -0.160 176.011 176.117 0.090 0.000 1.009 50 I CA -0.204 61.142 61.300 0.077 0.000 1.111 50 I CB 1.746 39.806 38.000 0.100 0.000 1.262 50 I HN 0.713 nan 8.210 nan 0.000 0.443 51 A N 4.339 127.194 122.820 0.058 0.000 2.602 51 A HA 0.385 4.720 4.320 0.025 0.000 0.290 51 A C 0.196 177.658 177.584 -0.203 0.000 1.114 51 A CA -0.658 51.356 52.037 -0.039 0.000 0.683 51 A CB 1.301 20.255 19.000 -0.076 0.000 1.281 51 A HN 0.661 nan 8.150 nan 0.000 0.416 52 N N -0.130 118.165 118.700 -0.675 0.000 2.166 52 N HA -0.045 4.710 4.740 0.025 0.000 0.186 52 N C 0.126 175.481 175.510 -0.258 0.000 1.019 52 N CA 2.388 54.971 53.050 -0.778 0.000 0.856 52 N CB 0.000 37.881 38.487 -1.010 0.000 0.993 52 N HN 0.848 nan 8.380 nan 0.000 0.426 53 D N -4.901 115.373 120.400 -0.210 0.000 2.692 53 D HA 0.145 4.800 4.640 0.025 0.000 0.303 53 D C -0.556 175.669 176.300 -0.125 0.000 1.278 53 D CA -0.540 53.385 54.000 -0.124 0.000 0.852 53 D CB 0.507 41.226 40.800 -0.135 0.000 1.375 53 D HN -0.015 nan 8.370 nan 0.000 0.453 54 T N -2.132 112.349 114.554 -0.123 0.000 3.223 54 T HA 0.576 4.941 4.350 0.025 0.000 0.259 54 T C 1.147 175.765 174.700 -0.137 0.000 1.015 54 T CA 0.276 62.308 62.100 -0.113 0.000 0.908 54 T CB -0.717 68.092 68.868 -0.099 0.000 1.054 54 T HN 1.132 nan 8.240 nan 0.000 0.567 55 A N 1.580 124.292 122.820 -0.179 0.000 5.568 55 A HA -0.074 4.261 4.320 0.025 0.000 0.322 55 A C -0.085 177.293 177.584 -0.344 0.000 1.802 55 A CA 1.074 53.002 52.037 -0.181 0.000 0.727 55 A CB -1.668 17.336 19.000 0.006 0.000 1.362 55 A HN 0.596 nan 8.150 nan 0.000 0.396 56 F N -2.210 117.698 119.950 -0.070 0.000 2.575 56 F HA 0.486 5.028 4.527 0.025 0.000 0.330 56 F C 1.661 177.435 175.800 -0.043 0.000 1.056 56 F CA -0.061 57.907 58.000 -0.052 0.000 0.964 56 F CB 1.284 40.254 39.000 -0.051 0.000 1.258 56 F HN 0.712 nan 8.300 nan 0.000 0.484 57 V N -1.337 118.664 119.914 0.145 0.000 2.453 57 V HA -0.246 3.890 4.120 0.025 0.000 0.252 57 V C 0.838 176.970 176.094 0.063 0.000 1.068 57 V CA 2.271 64.612 62.300 0.068 0.000 1.070 57 V CB -0.967 30.887 31.823 0.052 0.000 0.664 57 V HN 0.837 nan 8.190 nan 0.000 0.461 58 D N 0.366 120.818 120.400 0.086 0.000 2.402 58 D HA 0.226 4.881 4.640 0.025 0.000 0.216 58 D C 0.746 177.069 176.300 0.039 0.000 1.128 58 D CA 0.675 54.701 54.000 0.043 0.000 0.833 58 D CB -0.043 40.768 40.800 0.018 0.000 0.971 58 D HN 0.760 nan 8.370 nan 0.000 0.503 59 T N -5.082 109.517 114.554 0.075 0.000 2.812 59 T HA 0.600 4.965 4.350 0.025 0.000 0.294 59 T C 0.847 175.580 174.700 0.054 0.000 1.159 59 T CA -0.300 61.836 62.100 0.059 0.000 1.008 59 T CB 1.700 70.610 68.868 0.070 0.000 1.289 59 T HN 0.377 nan 8.240 nan 0.000 0.514 60 G N 1.332 110.152 108.800 0.033 0.000 2.594 60 G HA2 -0.283 3.693 3.960 0.025 0.000 0.297 60 G HA3 -0.283 3.693 3.960 0.025 0.000 0.297 60 G C 0.939 175.837 174.900 -0.003 0.000 1.273 60 G CA 0.788 45.894 45.100 0.011 0.000 0.974 60 G HN 1.935 nan 8.290 nan 0.000 0.552 61 I N -0.205 120.353 120.570 -0.020 0.000 3.564 61 I HA 0.362 4.547 4.170 0.025 0.000 0.294 61 I C 2.215 178.316 176.117 -0.027 0.000 1.289 61 I CA 1.176 62.459 61.300 -0.029 0.000 1.325 61 I CB -0.774 37.204 38.000 -0.038 0.000 1.039 61 I HN 0.617 nan 8.210 nan 0.000 0.474 62 G N 3.233 112.025 108.800 -0.014 0.000 2.476 62 G HA2 -0.184 3.792 3.960 0.025 0.000 0.218 62 G HA3 -0.184 3.792 3.960 0.025 0.000 0.218 62 G C -0.049 174.846 174.900 -0.008 0.000 1.164 62 G CA 1.180 46.275 45.100 -0.009 0.000 0.768 62 G HN 0.431 nan 8.290 nan 0.000 0.560 63 P HA -0.064 nan 4.420 nan 0.000 0.217 63 P C 2.089 179.378 177.300 -0.019 0.000 1.150 63 P CA 0.826 63.921 63.100 -0.008 0.000 0.832 63 P CB -0.158 31.538 31.700 -0.006 0.000 0.787 64 L N -1.070 120.135 121.223 -0.030 0.000 2.131 64 L HA -0.142 4.213 4.340 0.025 0.000 0.210 64 L C 2.800 179.651 176.870 -0.032 0.000 1.092 64 L CA 1.278 56.093 54.840 -0.041 0.000 0.759 64 L CB -0.698 41.326 42.059 -0.058 0.000 0.903 64 L HN -0.115 nan 8.230 nan 0.000 0.435 65 I N -0.577 119.976 120.570 -0.029 0.000 2.193 65 I HA -0.199 3.986 4.170 0.025 0.000 0.240 65 I C 2.497 178.601 176.117 -0.020 0.000 1.084 65 I CA 1.178 62.463 61.300 -0.026 0.000 1.365 65 I CB -0.319 37.663 38.000 -0.030 0.000 1.064 65 I HN 0.138 nan 8.210 nan 0.000 0.410 66 V N -1.040 118.864 119.914 -0.016 0.000 2.568 66 V HA -0.191 3.944 4.120 0.025 0.000 0.253 66 V C 1.168 177.256 176.094 -0.011 0.000 1.072 66 V CA 1.942 64.236 62.300 -0.011 0.000 1.084 66 V CB -1.194 30.626 31.823 -0.006 0.000 0.676 66 V HN 0.391 nan 8.190 nan 0.000 0.469 67 N N 1.185 119.877 118.700 -0.013 0.000 2.346 67 N HA 0.401 5.156 4.740 0.025 0.000 0.225 67 N C 1.230 176.733 175.510 -0.012 0.000 1.144 67 N CA 0.710 53.753 53.050 -0.011 0.000 0.837 67 N CB 0.164 38.644 38.487 -0.012 0.000 1.069 67 N HN 0.734 nan 8.380 nan 0.000 0.487 68 G N 1.006 109.799 108.800 -0.013 0.000 2.361 68 G HA2 -0.352 3.623 3.960 0.025 0.000 0.294 68 G HA3 -0.352 3.623 3.960 0.025 0.000 0.294 68 G C 1.115 176.007 174.900 -0.013 0.000 1.004 68 G CA 0.313 45.406 45.100 -0.012 0.000 0.870 68 G HN 0.299 nan 8.290 nan 0.000 0.510 69 R N -1.083 119.406 120.500 -0.019 0.000 2.317 69 R HA 0.214 4.569 4.340 0.025 0.000 0.208 69 R C 0.641 176.927 176.300 -0.023 0.000 0.914 69 R CA 0.350 56.437 56.100 -0.022 0.000 1.060 69 R CB 0.260 30.538 30.300 -0.036 0.000 1.015 69 R HN 0.424 nan 8.270 nan 0.000 0.498 70 V N 2.721 122.622 119.914 -0.021 0.000 2.409 70 V HA 0.261 4.396 4.120 0.025 0.000 0.291 70 V C 1.248 177.334 176.094 -0.012 0.000 1.020 70 V CA -0.776 61.513 62.300 -0.018 0.000 0.848 70 V CB 1.846 33.655 31.823 -0.023 0.000 0.990 70 V HN 0.194 nan 8.190 nan 0.000 0.430 71 R N 3.475 123.971 120.500 -0.007 0.000 2.173 71 R HA 0.264 4.619 4.340 0.025 0.000 0.208 71 R C 0.681 176.978 176.300 -0.004 0.000 1.035 71 R CA 0.274 56.372 56.100 -0.004 0.000 1.004 71 R CB 0.600 30.900 30.300 0.000 0.000 0.917 71 R HN 0.514 nan 8.270 nan 0.000 0.462 72 K N 0.820 121.218 120.400 -0.003 0.000 2.501 72 K HA 0.366 4.701 4.320 0.025 0.000 0.252 72 K C -1.815 174.784 176.600 -0.002 0.000 0.934 72 K CA -0.748 55.538 56.287 -0.001 0.000 0.797 72 K CB 2.753 35.256 32.500 0.005 0.000 1.270 72 K HN -0.046 nan 8.250 nan 0.000 0.431 73 V N 5.403 125.314 119.914 -0.005 0.000 2.540 73 V HA 0.512 4.647 4.120 0.025 0.000 0.302 73 V C -0.496 175.600 176.094 0.004 0.000 1.035 73 V CA -0.760 61.536 62.300 -0.005 0.000 0.873 73 V CB 1.703 33.514 31.823 -0.020 0.000 0.992 73 V HN 0.686 nan 8.190 nan 0.000 0.428 74 I N 4.291 124.872 120.570 0.018 0.000 2.411 74 I HA 0.805 4.990 4.170 0.025 0.000 0.284 74 I C 0.089 176.233 176.117 0.044 0.000 1.012 74 I CA -0.167 61.154 61.300 0.035 0.000 1.119 74 I CB 1.544 39.575 38.000 0.052 0.000 1.261 74 I HN 0.765 nan 8.210 nan 0.000 0.448 75 A N 3.647 126.488 122.820 0.035 0.000 2.588 75 A HA 0.646 4.981 4.320 0.025 0.000 0.290 75 A C 0.184 177.797 177.584 0.048 0.000 1.136 75 A CA -0.168 51.888 52.037 0.031 0.000 0.681 75 A CB 1.571 20.559 19.000 -0.019 0.000 1.282 75 A HN 0.606 nan 8.150 nan 0.000 0.421 76 S N -0.947 114.790 115.700 0.061 0.000 2.523 76 S HA 0.371 4.856 4.470 0.025 0.000 0.217 76 S C 0.162 174.833 174.600 0.119 0.000 0.996 76 S CA 0.803 59.062 58.200 0.098 0.000 0.921 76 S CB -0.306 62.981 63.200 0.146 0.000 0.829 76 S HN 1.076 nan 8.310 nan 0.000 0.495 77 H N -0.061 118.985 119.070 -0.041 0.000 3.086 77 H HA 0.531 5.102 4.556 0.026 0.000 0.353 77 H C -0.242 175.023 175.328 -0.104 0.000 1.134 77 H CA -0.500 55.509 56.048 -0.066 0.000 1.248 77 H CB 1.649 31.367 29.762 -0.074 0.000 1.878 77 H HN 0.173 nan 8.280 nan 0.000 0.527 78 I N 0.470 120.772 120.570 -0.446 0.000 4.541 78 I HA 0.429 4.614 4.170 0.025 0.000 0.337 78 I C 1.326 177.261 176.117 -0.303 0.000 1.338 78 I CA 0.134 61.270 61.300 -0.272 0.000 1.244 78 I CB 0.839 38.722 38.000 -0.195 0.000 1.417 78 I HN 0.642 nan 8.210 nan 0.000 0.501 79 G N 2.176 110.680 108.800 -0.493 0.000 2.448 79 G HA2 -0.233 3.742 3.960 0.025 0.000 0.219 79 G HA3 -0.233 3.742 3.960 0.025 0.000 0.219 79 G C 1.462 176.277 174.900 -0.142 0.000 1.127 79 G CA 1.786 46.731 45.100 -0.259 0.000 0.766 79 G HN 0.553 nan 8.290 nan 0.000 0.552 80 T N -2.886 111.546 114.554 -0.204 0.000 3.129 80 T HA 0.136 4.501 4.350 0.025 0.000 0.251 80 T C 0.627 175.075 174.700 -0.420 0.000 1.117 80 T CA 0.019 61.869 62.100 -0.417 0.000 1.034 80 T CB -0.040 68.255 68.868 -0.955 0.000 0.968 80 T HN 0.307 nan 8.240 nan 0.000 0.526 81 N N 1.841 120.383 118.700 -0.263 0.000 2.682 81 N HA 0.277 5.032 4.740 0.025 0.000 0.252 81 N C -1.929 173.519 175.510 -0.103 0.000 1.081 81 N CA -2.205 50.747 53.050 -0.164 0.000 0.844 81 N CB 1.715 40.108 38.487 -0.157 0.000 1.167 81 N HN -0.098 nan 8.380 nan 0.000 0.523 82 P HA -0.192 nan 4.420 nan 0.000 0.219 82 P C 0.852 178.127 177.300 -0.042 0.000 1.146 82 P CA 1.179 64.250 63.100 -0.047 0.000 0.808 82 P CB 0.471 32.157 31.700 -0.023 0.000 0.779 83 E N 0.065 120.243 120.200 -0.036 0.000 2.150 83 E HA -0.105 4.260 4.350 0.025 0.000 0.193 83 E C 1.888 178.465 176.600 -0.039 0.000 0.985 83 E CA 1.581 57.962 56.400 -0.030 0.000 0.814 83 E CB -1.089 28.598 29.700 -0.022 0.000 0.752 83 E HN 0.126 nan 8.360 nan 0.000 0.466 84 T N -0.780 113.741 114.554 -0.054 0.000 2.708 84 T HA -0.084 4.282 4.350 0.025 0.000 0.266 84 T C 1.733 176.399 174.700 -0.056 0.000 1.037 84 T CA 1.326 63.390 62.100 -0.059 0.000 1.146 84 T CB -0.711 68.109 68.868 -0.080 0.000 0.865 84 T HN 0.405 nan 8.240 nan 0.000 0.435 85 G N 1.105 109.867 108.800 -0.064 0.000 2.402 85 G HA2 -0.211 3.764 3.960 0.025 0.000 0.216 85 G HA3 -0.211 3.764 3.960 0.025 0.000 0.216 85 G C 1.574 176.449 174.900 -0.041 0.000 1.162 85 G CA 0.602 45.668 45.100 -0.058 0.000 0.777 85 G HN 0.394 nan 8.290 nan 0.000 0.539 86 R N 0.420 120.898 120.500 -0.036 0.000 2.083 86 R HA -0.046 4.310 4.340 0.025 0.000 0.237 86 R C 2.688 178.974 176.300 -0.024 0.000 1.137 86 R CA 1.329 57.414 56.100 -0.026 0.000 0.951 86 R CB -0.227 30.060 30.300 -0.022 0.000 0.851 86 R HN 0.273 nan 8.270 nan 0.000 0.434 87 R N -0.175 120.310 120.500 -0.025 0.000 2.189 87 R HA -0.075 4.281 4.340 0.025 0.000 0.218 87 R C 2.259 178.546 176.300 -0.022 0.000 1.074 87 R CA 1.267 57.354 56.100 -0.022 0.000 0.991 87 R CB -0.203 30.084 30.300 -0.022 0.000 0.883 87 R HN 0.365 nan 8.270 nan 0.000 0.457 88 M N 0.462 120.045 119.600 -0.027 0.000 2.160 88 M HA -0.097 4.399 4.480 0.025 0.000 0.264 88 M C 1.667 177.954 176.300 -0.022 0.000 1.073 88 M CA 1.499 56.783 55.300 -0.026 0.000 1.142 88 M CB 0.217 32.796 32.600 -0.034 0.000 1.358 88 M HN 0.012 nan 8.290 nan 0.000 0.422 89 I N 0.617 121.173 120.570 -0.023 0.000 2.202 89 I HA -0.205 3.980 4.170 0.025 0.000 0.242 89 I C 2.655 178.763 176.117 -0.015 0.000 1.091 89 I CA 1.833 63.122 61.300 -0.019 0.000 1.368 89 I CB -1.682 36.306 38.000 -0.020 0.000 1.058 89 I HN 0.454 nan 8.210 nan 0.000 0.410 90 S N 0.562 116.253 115.700 -0.015 0.000 2.507 90 S HA 0.016 4.501 4.470 0.025 0.000 0.235 90 S C 1.778 176.372 174.600 -0.011 0.000 0.988 90 S CA 0.797 58.990 58.200 -0.012 0.000 0.944 90 S CB -0.397 62.796 63.200 -0.012 0.000 0.762 90 S HN 0.659 nan 8.310 nan 0.000 0.526 91 G N 0.959 109.752 108.800 -0.012 0.000 2.159 91 G HA2 -0.277 3.698 3.960 0.025 0.000 0.256 91 G HA3 -0.277 3.698 3.960 0.025 0.000 0.256 91 G C 0.488 175.383 174.900 -0.009 0.000 0.977 91 G CA 0.416 45.510 45.100 -0.010 0.000 0.652 91 G HN 0.596 nan 8.290 nan 0.000 0.531 92 E N -1.088 119.105 120.200 -0.011 0.000 2.285 92 E HA 0.238 4.603 4.350 0.025 0.000 0.194 92 E C 1.192 177.785 176.600 -0.010 0.000 0.997 92 E CA 0.785 57.179 56.400 -0.010 0.000 0.845 92 E CB 0.267 29.961 29.700 -0.011 0.000 0.782 92 E HN 0.628 nan 8.360 nan 0.000 0.491 93 M N 0.853 120.445 119.600 -0.013 0.000 2.421 93 M HA 0.175 4.670 4.480 0.025 0.000 0.287 93 M C -1.991 174.301 176.300 -0.014 0.000 1.183 93 M CA -0.791 54.501 55.300 -0.013 0.000 0.916 93 M CB 2.450 35.039 32.600 -0.017 0.000 1.701 93 M HN -0.270 nan 8.290 nan 0.000 0.470 94 D N 2.584 122.978 120.400 -0.010 0.000 2.256 94 D HA 0.525 5.180 4.640 0.025 0.000 0.250 94 D C -1.537 174.756 176.300 -0.012 0.000 1.093 94 D CA 0.050 54.044 54.000 -0.009 0.000 0.882 94 D CB 1.278 42.075 40.800 -0.004 0.000 1.185 94 D HN 0.330 nan 8.370 nan 0.000 0.437 95 V N 4.156 124.061 119.914 -0.014 0.000 2.525 95 V HA 0.324 4.459 4.120 0.025 0.000 0.299 95 V C -0.394 175.692 176.094 -0.013 0.000 1.034 95 V CA -0.899 61.390 62.300 -0.018 0.000 0.863 95 V CB 1.972 33.777 31.823 -0.031 0.000 0.999 95 V HN 0.416 nan 8.190 nan 0.000 0.423 96 V N 6.079 125.990 119.914 -0.005 0.000 2.313 96 V HA 0.395 4.530 4.120 0.025 0.000 0.278 96 V C -0.299 175.799 176.094 0.007 0.000 1.017 96 V CA -0.502 61.800 62.300 0.004 0.000 0.823 96 V CB 1.466 33.297 31.823 0.014 0.000 1.010 96 V HN 0.660 nan 8.190 nan 0.000 0.443 97 L N 7.278 128.501 121.223 -0.000 0.000 2.278 97 L HA 0.529 4.885 4.340 0.025 0.000 0.287 97 L C -0.222 176.664 176.870 0.027 0.000 1.072 97 L CA 0.490 55.331 54.840 0.002 0.000 0.819 97 L CB 1.203 43.249 42.059 -0.021 0.000 1.176 97 L HN 0.444 nan 8.230 nan 0.000 0.435 98 V N 7.231 127.176 119.914 0.051 0.000 2.513 98 V HA 0.478 4.613 4.120 0.025 0.000 0.299 98 V C -2.082 174.068 176.094 0.093 0.000 1.035 98 V CA -1.858 60.486 62.300 0.074 0.000 0.889 98 V CB 1.552 33.432 31.823 0.096 0.000 0.988 98 V HN 0.680 nan 8.190 nan 0.000 0.440 99 P HA 0.014 nan 4.420 nan 0.000 0.265 99 P C 0.672 178.049 177.300 0.129 0.000 1.187 99 P CA 0.316 63.477 63.100 0.102 0.000 0.766 99 P CB 0.544 32.302 31.700 0.096 0.000 0.820 100 Q N 2.708 122.590 119.800 0.137 0.000 2.061 100 Q HA -0.180 4.176 4.340 0.025 0.000 0.204 100 Q C 2.068 178.157 176.000 0.149 0.000 0.984 100 Q CA 2.307 58.214 55.803 0.174 0.000 0.846 100 Q CB -0.809 28.031 28.738 0.170 0.000 0.902 100 Q HN 0.699 nan 8.270 nan 0.000 0.421 101 G N -0.631 108.233 108.800 0.107 0.000 2.422 101 G HA2 -0.237 3.738 3.960 0.025 0.000 0.218 101 G HA3 -0.237 3.738 3.960 0.025 0.000 0.218 101 G C 1.328 176.275 174.900 0.079 0.000 1.146 101 G CA 1.256 46.398 45.100 0.070 0.000 0.769 101 G HN 0.365 nan 8.290 nan 0.000 0.547 102 T N 0.959 115.602 114.554 0.147 0.000 2.737 102 T HA -0.090 4.275 4.350 0.025 0.000 0.265 102 T C 2.231 177.060 174.700 0.214 0.000 1.038 102 T CA 1.091 63.339 62.100 0.247 0.000 1.144 102 T CB -0.231 68.775 68.868 0.230 0.000 0.866 102 T HN 0.131 nan 8.240 nan 0.000 0.434 103 L N 1.163 122.484 121.223 0.163 0.000 2.042 103 L HA 0.011 4.366 4.340 0.025 0.000 0.210 103 L C 2.100 178.991 176.870 0.035 0.000 1.076 103 L CA 1.508 56.439 54.840 0.152 0.000 0.749 103 L CB -0.711 41.487 42.059 0.230 0.000 0.893 103 L HN 0.281 nan 8.230 nan 0.000 0.432 104 I N -0.559 119.982 120.570 -0.049 0.000 2.179 104 I HA -0.278 3.907 4.170 0.025 0.000 0.242 104 I C 2.478 178.457 176.117 -0.229 0.000 1.088 104 I CA 1.580 62.722 61.300 -0.263 0.000 1.357 104 I CB -0.298 37.563 38.000 -0.232 0.000 1.051 104 I HN 0.321 nan 8.210 nan 0.000 0.409 105 E N 0.825 120.893 120.200 -0.219 0.000 2.150 105 E HA -0.220 4.146 4.350 0.025 0.000 0.193 105 E C 2.124 178.550 176.600 -0.291 0.000 0.985 105 E CA 1.321 57.458 56.400 -0.439 0.000 0.814 105 E CB -0.037 29.108 29.700 -0.924 0.000 0.752 105 E HN 0.425 nan 8.360 nan 0.000 0.466 106 Q N -0.208 119.620 119.800 0.047 0.000 2.050 106 Q HA -0.118 4.237 4.340 0.025 0.000 0.202 106 Q C 2.296 178.330 176.000 0.057 0.000 0.980 106 Q CA 1.692 57.627 55.803 0.220 0.000 0.840 106 Q CB -0.145 28.728 28.738 0.225 0.000 0.898 106 Q HN 0.412 nan 8.270 nan 0.000 0.424 107 I N 0.184 120.742 120.570 -0.019 0.000 2.315 107 I HA -0.263 3.923 4.170 0.025 0.000 0.248 107 I C 2.617 178.685 176.117 -0.081 0.000 1.117 107 I CA 0.928 62.197 61.300 -0.052 0.000 1.404 107 I CB -0.307 37.624 38.000 -0.115 0.000 1.071 107 I HN 0.165 nan 8.210 nan 0.000 0.419 108 R N 0.445 120.865 120.500 -0.134 0.000 2.081 108 R HA -0.174 4.181 4.340 0.025 0.000 0.235 108 R C 2.461 178.707 176.300 -0.090 0.000 1.131 108 R CA 1.851 57.871 56.100 -0.134 0.000 0.960 108 R CB -0.322 29.867 30.300 -0.185 0.000 0.856 108 R HN 0.381 nan 8.270 nan 0.000 0.436 109 C N -0.357 118.898 119.300 -0.074 0.000 2.425 109 C HA -0.022 4.453 4.460 0.025 0.000 0.277 109 C C 2.659 177.654 174.990 0.008 0.000 1.280 109 C CA 1.016 60.026 59.018 -0.014 0.000 1.744 109 C CB -1.218 26.568 27.740 0.077 0.000 1.989 109 C HN 0.771 nan 8.230 nan 0.000 0.491 110 G N 0.080 108.889 108.800 0.014 0.000 2.432 110 G HA2 -0.006 3.969 3.960 0.025 0.000 0.219 110 G HA3 -0.006 3.969 3.960 0.025 0.000 0.219 110 G C 1.701 176.604 174.900 0.005 0.000 1.135 110 G CA 1.137 46.248 45.100 0.018 0.000 0.767 110 G HN 0.593 nan 8.290 nan 0.000 0.550 111 G N 0.004 108.797 108.800 -0.012 0.000 2.683 111 G HA2 0.302 4.278 3.960 0.025 0.000 0.213 111 G HA3 0.302 4.278 3.960 0.025 0.000 0.213 111 G C 1.447 176.338 174.900 -0.015 0.000 1.142 111 G CA 1.070 46.162 45.100 -0.014 0.000 0.793 111 G HN 0.595 nan 8.290 nan 0.000 0.534 112 A N -0.486 122.322 122.820 -0.019 0.000 2.348 112 A HA 0.519 4.854 4.320 0.025 0.000 0.224 112 A C 1.798 179.377 177.584 -0.008 0.000 1.227 112 A CA 1.054 53.079 52.037 -0.019 0.000 0.885 112 A CB -0.157 18.823 19.000 -0.033 0.000 0.933 112 A HN 1.402 nan 8.150 nan 0.000 0.506 113 G N -0.414 108.386 108.800 0.000 0.000 2.176 113 G HA2 -0.208 3.767 3.960 0.025 0.000 0.252 113 G HA3 -0.208 3.767 3.960 0.025 0.000 0.252 113 G C 0.013 174.918 174.900 0.009 0.000 1.024 113 G CA 0.489 45.592 45.100 0.006 0.000 0.755 113 G HN 0.451 nan 8.290 nan 0.000 0.507 114 L N -0.818 120.413 121.223 0.014 0.000 2.375 114 L HA 0.651 5.006 4.340 0.025 0.000 0.268 114 L C 1.763 178.656 176.870 0.038 0.000 1.058 114 L CA -0.214 54.639 54.840 0.023 0.000 0.803 114 L CB 1.302 43.376 42.059 0.025 0.000 1.212 114 L HN 0.104 nan 8.230 nan 0.000 0.451 115 G N -0.227 108.595 108.800 0.037 0.000 2.880 115 G HA2 0.460 4.435 3.960 0.025 0.000 0.209 115 G HA3 0.460 4.435 3.960 0.025 0.000 0.209 115 G C 0.462 175.388 174.900 0.044 0.000 1.157 115 G CA 0.631 45.751 45.100 0.033 0.000 0.779 115 G HN 0.929 nan 8.290 nan 0.000 0.539 116 G N -0.840 108.013 108.800 0.090 0.000 2.369 116 G HA2 0.496 4.471 3.960 0.025 0.000 0.293 116 G HA3 0.496 4.471 3.960 0.025 0.000 0.293 116 G C -1.153 173.868 174.900 0.202 0.000 1.301 116 G CA -0.405 44.761 45.100 0.109 0.000 0.913 116 G HN 0.950 nan 8.290 nan 0.000 0.540 117 F N -1.868 118.064 119.950 -0.030 0.000 2.686 117 F HA 0.843 5.386 4.527 0.026 0.000 0.311 117 F C -1.273 174.502 175.800 -0.043 0.000 1.128 117 F CA -1.683 56.285 58.000 -0.052 0.000 0.946 117 F CB 1.189 40.158 39.000 -0.050 0.000 1.336 117 F HN 0.496 nan 8.300 nan 0.000 0.457 118 L N 1.925 123.162 121.223 0.022 0.000 2.295 118 L HA 0.705 5.061 4.340 0.025 0.000 0.285 118 L C -0.151 176.815 176.870 0.159 0.000 1.035 118 L CA -0.546 54.269 54.840 -0.042 0.000 0.806 118 L CB 1.747 43.655 42.059 -0.252 0.000 1.214 118 L HN 0.941 nan 8.230 nan 0.000 0.426 119 T N 2.706 117.427 114.554 0.280 0.000 2.906 119 T HA 0.498 4.863 4.350 0.025 0.000 0.295 119 T C -2.210 172.765 174.700 0.459 0.000 1.061 119 T CA -1.637 60.721 62.100 0.430 0.000 1.000 119 T CB 2.186 71.283 68.868 0.382 0.000 1.103 119 T HN 0.384 nan 8.240 nan 0.000 0.486 120 P HA 0.142 nan 4.420 nan 0.000 0.245 120 P C 0.309 177.661 177.300 0.086 0.000 1.203 120 P CA 0.113 63.292 63.100 0.132 0.000 0.792 120 P CB -0.111 31.606 31.700 0.029 0.000 0.997 121 T N 0.877 115.513 114.554 0.137 0.000 2.784 121 T HA 0.345 4.710 4.350 0.025 0.000 0.291 121 T C 1.444 176.187 174.700 0.071 0.000 0.942 121 T CA 1.202 63.361 62.100 0.099 0.000 1.161 121 T CB -0.157 68.787 68.868 0.127 0.000 0.885 121 T HN 0.343 nan 8.240 nan 0.000 0.534 122 G N 2.646 111.471 108.800 0.043 0.000 2.195 122 G HA2 -0.264 3.711 3.960 0.025 0.000 0.246 122 G HA3 -0.264 3.711 3.960 0.025 0.000 0.246 122 G C 0.315 175.222 174.900 0.012 0.000 0.984 122 G CA -0.160 44.957 45.100 0.028 0.000 0.633 122 G HN 0.767 nan 8.290 nan 0.000 0.525 123 V N 1.104 121.020 119.914 0.004 0.000 2.694 123 V HA 0.392 4.528 4.120 0.025 0.000 0.306 123 V C 1.946 178.025 176.094 -0.025 0.000 1.054 123 V CA 1.857 64.147 62.300 -0.016 0.000 1.161 123 V CB 0.742 32.536 31.823 -0.048 0.000 0.916 123 V HN 2.059 nan 8.190 nan 0.000 0.490 124 G N 3.418 112.204 108.800 -0.023 0.000 2.162 124 G HA2 -0.223 3.752 3.960 0.025 0.000 0.260 124 G HA3 -0.223 3.752 3.960 0.025 0.000 0.260 124 G C 0.276 175.168 174.900 -0.014 0.000 0.976 124 G CA 0.639 45.726 45.100 -0.022 0.000 0.655 124 G HN 1.313 nan 8.290 nan 0.000 0.533 125 T N -4.504 110.045 114.554 -0.008 0.000 2.858 125 T HA 0.642 5.007 4.350 0.025 0.000 0.285 125 T C 1.181 175.880 174.700 -0.002 0.000 1.052 125 T CA 0.503 62.601 62.100 -0.004 0.000 1.009 125 T CB 1.638 70.507 68.868 0.001 0.000 1.241 125 T HN 1.183 nan 8.240 nan 0.000 0.542 126 V N 1.152 121.065 119.914 -0.001 0.000 2.828 126 V HA -0.081 4.054 4.120 0.025 0.000 0.260 126 V C 2.168 178.262 176.094 0.001 0.000 1.101 126 V CA 1.931 64.230 62.300 -0.001 0.000 1.123 126 V CB -0.913 30.909 31.823 -0.002 0.000 0.704 126 V HN 0.722 nan 8.190 nan 0.000 0.493 127 V N -0.081 119.837 119.914 0.005 0.000 2.720 127 V HA -0.199 3.936 4.120 0.025 0.000 0.256 127 V C 2.403 178.500 176.094 0.004 0.000 1.082 127 V CA 2.090 64.395 62.300 0.009 0.000 1.101 127 V CB -0.696 31.138 31.823 0.019 0.000 0.693 127 V HN 0.651 nan 8.190 nan 0.000 0.479 128 E N -0.133 120.068 120.200 0.001 0.000 2.274 128 E HA -0.119 4.246 4.350 0.025 0.000 0.194 128 E C 0.975 177.572 176.600 -0.005 0.000 0.996 128 E CA -0.051 56.347 56.400 -0.003 0.000 0.840 128 E CB 0.084 29.782 29.700 -0.004 0.000 0.772 128 E HN 0.500 nan 8.360 nan 0.000 0.491 129 E N 0.057 120.255 120.200 -0.004 0.000 2.694 129 E HA -0.085 4.280 4.350 0.025 0.000 0.250 129 E C 0.639 177.235 176.600 -0.006 0.000 0.963 129 E CA 1.132 57.529 56.400 -0.005 0.000 0.949 129 E CB -0.042 29.655 29.700 -0.004 0.000 0.911 129 E HN 0.323 nan 8.360 nan 0.000 0.500 130 G N 3.572 112.369 108.800 -0.006 0.000 2.159 130 G HA2 -0.310 3.665 3.960 0.025 0.000 0.256 130 G HA3 -0.310 3.665 3.960 0.025 0.000 0.256 130 G C -0.012 174.881 174.900 -0.011 0.000 0.977 130 G CA 0.610 45.706 45.100 -0.007 0.000 0.652 130 G HN 0.506 nan 8.290 nan 0.000 0.531 131 K N -0.801 119.591 120.400 -0.013 0.000 2.352 131 K HA 0.692 5.027 4.320 0.025 0.000 0.240 131 K C -0.472 176.119 176.600 -0.015 0.000 1.017 131 K CA -0.998 55.277 56.287 -0.020 0.000 0.851 131 K CB 1.171 33.654 32.500 -0.029 0.000 1.261 131 K HN 0.068 nan 8.250 nan 0.000 0.451 132 Q N 0.704 120.493 119.800 -0.018 0.000 2.235 132 Q HA 0.330 4.685 4.340 0.025 0.000 0.256 132 Q C -0.527 175.473 176.000 -0.001 0.000 0.951 132 Q CA -0.478 55.320 55.803 -0.008 0.000 0.890 132 Q CB 1.888 30.621 28.738 -0.008 0.000 1.279 132 Q HN 0.730 nan 8.270 nan 0.000 0.444 133 T N -1.283 113.280 114.554 0.015 0.000 2.937 133 T HA 0.819 5.184 4.350 0.025 0.000 0.283 133 T C -1.037 173.697 174.700 0.057 0.000 1.012 133 T CA -0.841 61.283 62.100 0.040 0.000 0.997 133 T CB 0.930 69.817 68.868 0.032 0.000 1.136 133 T HN 0.350 nan 8.240 nan 0.000 0.551 134 L N 1.302 122.590 121.223 0.108 0.000 2.513 134 L HA 0.599 4.955 4.340 0.025 0.000 0.261 134 L C -0.424 176.563 176.870 0.196 0.000 0.945 134 L CA -0.256 54.655 54.840 0.117 0.000 0.848 134 L CB 2.350 44.467 42.059 0.096 0.000 1.334 134 L HN 1.127 nan 8.230 nan 0.000 0.407 135 T N 3.078 117.718 114.554 0.142 0.000 2.749 135 T HA 0.770 5.135 4.350 0.025 0.000 0.287 135 T C -0.476 174.335 174.700 0.185 0.000 0.970 135 T CA -0.560 61.632 62.100 0.153 0.000 0.980 135 T CB 0.610 69.518 68.868 0.067 0.000 0.924 135 T HN 0.482 nan 8.240 nan 0.000 0.456 136 L N 2.837 124.239 121.223 0.299 0.000 2.436 136 L HA 0.412 4.768 4.340 0.025 0.000 0.268 136 L C -0.694 176.335 176.870 0.265 0.000 0.974 136 L CA -1.037 53.955 54.840 0.253 0.000 0.826 136 L CB 1.939 44.136 42.059 0.229 0.000 1.291 136 L HN 0.666 nan 8.230 nan 0.000 0.406 137 D N 2.558 123.050 120.400 0.153 0.000 2.772 137 D HA -0.184 4.471 4.640 0.025 0.000 0.233 137 D C 1.156 177.513 176.300 0.095 0.000 1.143 137 D CA 1.572 55.646 54.000 0.123 0.000 0.700 137 D CB -1.101 39.795 40.800 0.159 0.000 1.076 137 D HN 1.107 nan 8.370 nan 0.000 0.430 138 G N -1.025 107.816 108.800 0.067 0.000 2.212 138 G HA2 -0.397 3.578 3.960 0.025 0.000 0.266 138 G HA3 -0.397 3.578 3.960 0.025 0.000 0.266 138 G C 0.307 175.193 174.900 -0.024 0.000 0.978 138 G CA 0.909 46.022 45.100 0.021 0.000 0.632 138 G HN 0.538 nan 8.290 nan 0.000 0.537 139 K N 0.758 121.143 120.400 -0.024 0.000 2.138 139 K HA 0.574 4.909 4.320 0.025 0.000 0.263 139 K C -0.454 175.950 176.600 -0.327 0.000 0.965 139 K CA -0.380 55.754 56.287 -0.254 0.000 0.868 139 K CB 1.526 33.752 32.500 -0.457 0.000 1.083 139 K HN 0.061 nan 8.250 nan 0.000 0.443 140 T N 2.161 116.470 114.554 -0.408 0.000 2.767 140 T HA 0.357 4.722 4.350 0.025 0.000 0.284 140 T C -0.992 173.489 174.700 -0.364 0.000 0.973 140 T CA -0.570 61.386 62.100 -0.239 0.000 0.996 140 T CB 0.207 69.001 68.868 -0.124 0.000 0.927 140 T HN 0.364 nan 8.240 nan 0.000 0.456 141 W N 2.286 123.583 121.300 -0.005 0.000 2.761 141 W HA 0.661 5.336 4.660 0.025 0.000 0.340 141 W C -0.722 175.780 176.519 -0.028 0.000 1.072 141 W CA -1.088 56.253 57.345 -0.007 0.000 1.215 141 W CB 0.839 30.299 29.460 0.001 0.000 1.420 141 W HN 0.301 nan 8.180 nan 0.000 0.519 142 L N 3.414 124.759 121.223 0.203 0.000 2.312 142 L HA 0.484 4.839 4.340 0.025 0.000 0.281 142 L C -0.588 176.270 176.870 -0.020 0.000 1.070 142 L CA -0.905 53.973 54.840 0.063 0.000 0.805 142 L CB 0.684 42.760 42.059 0.028 0.000 1.174 142 L HN 0.391 nan 8.230 nan 0.000 0.434 143 L N 5.306 126.488 121.223 -0.069 0.000 2.260 143 L HA 0.442 4.797 4.340 0.025 0.000 0.289 143 L C -0.403 176.312 176.870 -0.258 0.000 1.057 143 L CA 0.307 55.052 54.840 -0.158 0.000 0.811 143 L CB 0.384 42.390 42.059 -0.089 0.000 1.184 143 L HN 0.550 nan 8.230 nan 0.000 0.429 144 E N 5.123 125.005 120.200 -0.531 0.000 2.207 144 E HA 0.468 4.833 4.350 0.025 0.000 0.270 144 E C -0.672 175.681 176.600 -0.412 0.000 0.927 144 E CA -0.707 55.360 56.400 -0.555 0.000 0.799 144 E CB 1.951 31.110 29.700 -0.901 0.000 1.172 144 E HN 0.581 nan 8.360 nan 0.000 0.404 145 R N 1.826 122.232 120.500 -0.157 0.000 2.573 145 R HA 0.424 4.779 4.340 0.025 0.000 0.272 145 R C -2.054 174.290 176.300 0.072 0.000 1.009 145 R CA -1.752 54.329 56.100 -0.033 0.000 1.059 145 R CB 0.671 30.960 30.300 -0.017 0.000 1.112 145 R HN 0.314 nan 8.270 nan 0.000 0.517 146 P HA 0.120 nan 4.420 nan 0.000 0.274 146 P C -0.840 176.507 177.300 0.077 0.000 1.237 146 P CA -0.026 63.141 63.100 0.111 0.000 0.793 146 P CB 0.854 32.603 31.700 0.081 0.000 0.977 147 L N 1.938 123.204 121.223 0.071 0.000 2.385 147 L HA 0.529 4.884 4.340 0.025 0.000 0.273 147 L C 0.731 177.628 176.870 0.045 0.000 0.990 147 L CA -0.591 54.284 54.840 0.058 0.000 0.821 147 L CB 2.098 44.197 42.059 0.067 0.000 1.279 147 L HN 0.396 nan 8.230 nan 0.000 0.412 148 R N 1.526 122.052 120.500 0.044 0.000 2.905 148 R HA 0.931 5.286 4.340 0.025 0.000 0.260 148 R C -1.297 175.031 176.300 0.048 0.000 1.086 148 R CA -0.842 55.283 56.100 0.041 0.000 0.978 148 R CB 2.410 32.731 30.300 0.036 0.000 1.215 148 R HN 0.665 nan 8.270 nan 0.000 0.480 149 A N -0.149 122.702 122.820 0.051 0.000 2.569 149 A HA 0.355 4.690 4.320 0.025 0.000 0.290 149 A C -0.519 177.104 177.584 0.064 0.000 1.136 149 A CA -0.664 51.409 52.037 0.059 0.000 0.710 149 A CB 1.411 20.450 19.000 0.066 0.000 1.303 149 A HN 0.732 nan 8.150 nan 0.000 0.413 150 D N -0.762 119.682 120.400 0.073 0.000 2.183 150 D HA 0.085 4.740 4.640 0.025 0.000 0.203 150 D C -0.011 176.350 176.300 0.102 0.000 0.969 150 D CA 1.566 55.618 54.000 0.086 0.000 0.842 150 D CB 0.219 41.076 40.800 0.095 0.000 0.957 150 D HN 0.278 nan 8.370 nan 0.000 0.484 151 L N -0.645 120.640 121.223 0.104 0.000 2.434 151 L HA 0.583 4.938 4.340 0.025 0.000 0.260 151 L C -1.929 174.996 176.870 0.092 0.000 0.983 151 L CA -0.814 54.092 54.840 0.110 0.000 0.820 151 L CB 2.236 44.392 42.059 0.162 0.000 1.361 151 L HN -0.157 nan 8.230 nan 0.000 0.410 152 A N 4.666 127.533 122.820 0.078 0.000 2.356 152 A HA 0.775 5.110 4.320 0.025 0.000 0.310 152 A C -1.599 176.030 177.584 0.075 0.000 1.075 152 A CA -0.480 51.603 52.037 0.077 0.000 0.746 152 A CB 1.019 20.060 19.000 0.069 0.000 1.221 152 A HN 0.651 nan 8.150 nan 0.000 0.443 153 L N 3.564 124.839 121.223 0.086 0.000 2.262 153 L HA 0.505 4.860 4.340 0.025 0.000 0.288 153 L C -0.876 176.048 176.870 0.090 0.000 1.035 153 L CA -0.150 54.742 54.840 0.087 0.000 0.820 153 L CB 0.855 42.968 42.059 0.089 0.000 1.204 153 L HN 0.583 nan 8.230 nan 0.000 0.424 154 I N 3.536 124.162 120.570 0.093 0.000 2.474 154 I HA 0.450 4.635 4.170 0.025 0.000 0.294 154 I C -0.018 176.177 176.117 0.130 0.000 1.005 154 I CA -0.510 60.864 61.300 0.123 0.000 1.113 154 I CB 2.152 40.235 38.000 0.138 0.000 1.289 154 I HN 0.555 nan 8.210 nan 0.000 0.436 155 R N 4.849 125.447 120.500 0.163 0.000 2.393 155 R HA 0.856 5.211 4.340 0.025 0.000 0.310 155 R C -1.219 175.225 176.300 0.240 0.000 0.968 155 R CA -0.339 55.856 56.100 0.158 0.000 0.867 155 R CB 1.496 31.880 30.300 0.140 0.000 1.124 155 R HN 0.811 nan 8.270 nan 0.000 0.450 156 A N 2.640 125.547 122.820 0.146 0.000 2.423 156 A HA 0.265 4.600 4.320 0.025 0.000 0.304 156 A C -0.330 177.292 177.584 0.064 0.000 1.104 156 A CA -0.714 51.345 52.037 0.037 0.000 0.757 156 A CB 1.299 20.198 19.000 -0.168 0.000 1.313 156 A HN 1.045 nan 8.150 nan 0.000 0.423 157 H N 0.481 119.492 119.070 -0.099 0.000 2.273 157 H HA 0.210 4.778 4.556 0.020 0.000 0.311 157 H C 0.146 175.432 175.328 -0.070 0.000 1.057 157 H CA 0.774 56.796 56.048 -0.044 0.000 1.360 157 H CB 0.240 29.988 29.762 -0.024 0.000 1.414 157 H HN 0.587 nan 8.280 nan 0.000 0.516 158 R N 0.040 120.398 120.500 -0.236 0.000 2.637 158 R HA 0.401 4.756 4.340 0.025 0.000 0.291 158 R C -1.571 174.620 176.300 -0.181 0.000 0.963 158 R CA -0.528 55.414 56.100 -0.264 0.000 0.901 158 R CB 2.561 32.692 30.300 -0.282 0.000 1.160 158 R HN 0.246 nan 8.270 nan 0.000 0.457 159 C N 2.770 121.989 119.300 -0.135 0.000 2.608 159 C HA 0.423 4.898 4.460 0.025 0.000 0.325 159 C C -1.004 173.941 174.990 -0.075 0.000 1.147 159 C CA -0.669 58.287 59.018 -0.105 0.000 1.359 159 C CB 0.853 28.542 27.740 -0.085 0.000 1.912 159 C HN 0.991 nan 8.230 nan 0.000 0.466 160 D N 2.233 122.595 120.400 -0.062 0.000 2.466 160 D HA 0.303 4.958 4.640 0.025 0.000 0.262 160 D C 1.191 177.469 176.300 -0.037 0.000 1.177 160 D CA 0.219 54.191 54.000 -0.046 0.000 1.035 160 D CB 0.547 41.323 40.800 -0.040 0.000 1.105 160 D HN 0.611 nan 8.370 nan 0.000 0.551 161 T N -2.361 112.176 114.554 -0.029 0.000 3.051 161 T HA -0.066 4.299 4.350 0.025 0.000 0.269 161 T C 1.617 176.303 174.700 -0.024 0.000 1.127 161 T CA 0.651 62.737 62.100 -0.022 0.000 1.107 161 T CB -0.443 68.415 68.868 -0.016 0.000 0.898 161 T HN 0.381 nan 8.240 nan 0.000 0.517 162 L N 0.155 121.361 121.223 -0.028 0.000 2.567 162 L HA 0.402 4.757 4.340 0.025 0.000 0.225 162 L C 2.030 178.878 176.870 -0.036 0.000 1.119 162 L CA 0.442 55.264 54.840 -0.029 0.000 0.871 162 L CB -0.144 41.899 42.059 -0.025 0.000 1.036 162 L HN 0.580 nan 8.230 nan 0.000 0.459 163 G N -0.332 108.445 108.800 -0.039 0.000 2.159 163 G HA2 -0.231 3.744 3.960 0.025 0.000 0.227 163 G HA3 -0.231 3.744 3.960 0.025 0.000 0.227 163 G C 0.060 174.935 174.900 -0.042 0.000 0.986 163 G CA -0.473 44.602 45.100 -0.042 0.000 0.651 163 G HN 0.300 nan 8.290 nan 0.000 0.523 164 N N 0.605 119.280 118.700 -0.042 0.000 2.492 164 N HA 0.485 5.240 4.740 0.025 0.000 0.262 164 N C 0.350 175.815 175.510 -0.076 0.000 1.202 164 N CA 0.571 53.596 53.050 -0.042 0.000 0.926 164 N CB 0.850 39.317 38.487 -0.033 0.000 1.078 164 N HN 0.466 nan 8.380 nan 0.000 0.454 165 L N 0.669 121.831 121.223 -0.101 0.000 2.370 165 L HA 0.578 4.933 4.340 0.025 0.000 0.266 165 L C 0.584 177.269 176.870 -0.310 0.000 1.002 165 L CA -0.905 53.791 54.840 -0.240 0.000 0.818 165 L CB 2.115 43.969 42.059 -0.342 0.000 1.325 165 L HN 0.499 nan 8.230 nan 0.000 0.418 166 T N -2.492 111.819 114.554 -0.406 0.000 2.916 166 T HA 0.755 5.120 4.350 0.025 0.000 0.292 166 T C -1.061 173.373 174.700 -0.443 0.000 1.064 166 T CA -0.710 61.234 62.100 -0.260 0.000 1.011 166 T CB 1.783 70.633 68.868 -0.031 0.000 1.152 166 T HN 0.360 nan 8.240 nan 0.000 0.510 167 Y N -0.727 119.633 120.300 0.100 0.000 2.609 167 Y HA 0.536 5.101 4.550 0.025 0.000 0.342 167 Y C 0.196 176.106 175.900 0.016 0.000 1.058 167 Y CA -1.265 56.888 58.100 0.088 0.000 1.055 167 Y CB 2.063 40.551 38.460 0.047 0.000 1.292 167 Y HN 0.620 nan 8.280 nan 0.000 0.476 168 Q N 1.331 121.189 119.800 0.096 0.000 2.243 168 Q HA 0.187 4.542 4.340 0.025 0.000 0.252 168 Q C 0.644 176.645 176.000 0.001 0.000 0.909 168 Q CA -0.506 55.242 55.803 -0.092 0.000 0.922 168 Q CB 1.849 30.441 28.738 -0.243 0.000 1.215 168 Q HN 0.712 nan 8.270 nan 0.000 0.427 169 L N 3.030 124.238 121.223 -0.025 0.000 2.013 169 L HA -0.261 4.094 4.340 0.025 0.000 0.212 169 L C 2.001 178.849 176.870 -0.037 0.000 1.073 169 L CA 2.692 57.515 54.840 -0.028 0.000 0.753 169 L CB -0.773 41.261 42.059 -0.042 0.000 0.890 169 L HN 0.806 nan 8.230 nan 0.000 0.432 170 S N -1.320 114.359 115.700 -0.036 0.000 2.507 170 S HA 0.070 4.556 4.470 0.025 0.000 0.235 170 S C 1.535 176.143 174.600 0.013 0.000 0.988 170 S CA 0.588 58.774 58.200 -0.023 0.000 0.944 170 S CB -0.490 62.702 63.200 -0.013 0.000 0.762 170 S HN 0.541 nan 8.310 nan 0.000 0.526 171 A N 0.390 123.225 122.820 0.025 0.000 2.508 171 A HA 0.470 4.805 4.320 0.025 0.000 0.250 171 A C 1.808 179.434 177.584 0.070 0.000 1.208 171 A CA -0.155 51.923 52.037 0.068 0.000 0.960 171 A CB -0.084 18.962 19.000 0.077 0.000 1.099 171 A HN 0.398 nan 8.150 nan 0.000 0.542 172 R N 1.384 121.895 120.500 0.017 0.000 2.064 172 R HA -0.162 4.194 4.340 0.025 0.000 0.228 172 R C 1.627 177.864 176.300 -0.105 0.000 1.144 172 R CA 2.076 58.121 56.100 -0.093 0.000 0.932 172 R CB -0.462 29.760 30.300 -0.129 0.000 0.833 172 R HN 0.721 nan 8.270 nan 0.000 0.429 173 N N -0.944 117.734 118.700 -0.037 0.000 1.075 173 N HA -0.352 4.404 4.740 0.025 0.000 0.133 173 N C 0.808 176.424 175.510 0.177 0.000 0.564 173 N CA 2.314 55.413 53.050 0.081 0.000 0.891 173 N CB -1.509 37.060 38.487 0.135 0.000 1.364 173 N HN 0.161 nan 8.380 nan 0.000 0.547 174 F N 0.820 120.736 119.950 -0.056 0.000 2.661 174 F HA 0.165 4.706 4.527 0.024 0.000 0.298 174 F C 2.129 177.880 175.800 -0.082 0.000 1.137 174 F CA 0.043 58.011 58.000 -0.054 0.000 1.454 174 F CB -0.901 38.099 39.000 -0.001 0.000 1.103 174 F HN 0.275 nan 8.300 nan 0.000 0.577 175 N N 1.467 120.199 118.700 0.054 0.000 2.021 175 N HA -0.184 4.572 4.740 0.025 0.000 0.198 175 N C -0.647 174.819 175.510 -0.073 0.000 1.041 175 N CA 2.170 55.217 53.050 -0.005 0.000 0.862 175 N CB -1.845 36.643 38.487 0.002 0.000 1.048 175 N HN 0.202 nan 8.380 nan 0.000 0.427 176 P HA -0.083 nan 4.420 nan 0.000 0.221 176 P C 1.867 179.122 177.300 -0.074 0.000 1.150 176 P CA 0.716 63.728 63.100 -0.147 0.000 0.800 176 P CB 0.052 31.587 31.700 -0.275 0.000 0.787 177 L N 1.232 122.380 121.223 -0.125 0.000 1.994 177 L HA -0.110 4.245 4.340 0.025 0.000 0.208 177 L C 2.555 179.376 176.870 -0.081 0.000 1.071 177 L CA 1.635 56.387 54.840 -0.147 0.000 0.745 177 L CB -1.375 40.504 42.059 -0.300 0.000 0.892 177 L HN -0.123 nan 8.230 nan 0.000 0.431 178 I N -2.828 117.725 120.570 -0.028 0.000 2.614 178 I HA -0.088 4.098 4.170 0.025 0.000 0.258 178 I C 2.259 178.396 176.117 0.034 0.000 1.189 178 I CA 1.212 62.527 61.300 0.025 0.000 1.462 178 I CB -0.966 37.088 38.000 0.089 0.000 1.092 178 I HN 0.195 nan 8.210 nan 0.000 0.442 179 A N 2.166 125.011 122.820 0.041 0.000 2.024 179 A HA -0.050 4.285 4.320 0.025 0.000 0.220 179 A C 2.255 179.857 177.584 0.031 0.000 1.164 179 A CA 1.593 53.661 52.037 0.052 0.000 0.643 179 A CB -0.738 18.312 19.000 0.085 0.000 0.806 179 A HN 0.610 nan 8.150 nan 0.000 0.451 180 L N -2.025 119.206 121.223 0.014 0.000 2.529 180 L HA 0.189 4.544 4.340 0.025 0.000 0.223 180 L C 2.052 178.924 176.870 0.005 0.000 1.113 180 L CA 0.572 55.415 54.840 0.005 0.000 0.861 180 L CB 0.056 42.109 42.059 -0.010 0.000 1.012 180 L HN 0.331 nan 8.230 nan 0.000 0.461 181 A N -0.069 122.756 122.820 0.008 0.000 2.500 181 A HA 0.684 5.019 4.320 0.025 0.000 0.267 181 A C 0.668 178.270 177.584 0.030 0.000 1.290 181 A CA 0.110 52.155 52.037 0.014 0.000 0.928 181 A CB -0.051 18.952 19.000 0.005 0.000 1.066 181 A HN 0.183 nan 8.150 nan 0.000 0.516 182 A N -0.748 122.093 122.820 0.035 0.000 2.413 182 A HA 0.592 4.927 4.320 0.025 0.000 0.307 182 A C 0.053 177.664 177.584 0.046 0.000 1.087 182 A CA -0.418 51.646 52.037 0.046 0.000 0.750 182 A CB 0.842 19.875 19.000 0.055 0.000 1.296 182 A HN 0.062 nan 8.150 nan 0.000 0.423 183 D N 0.344 120.777 120.400 0.056 0.000 2.144 183 D HA 0.015 4.670 4.640 0.025 0.000 0.200 183 D C 0.243 176.583 176.300 0.067 0.000 0.978 183 D CA 1.804 55.839 54.000 0.059 0.000 0.833 183 D CB 0.102 40.942 40.800 0.067 0.000 0.961 183 D HN 0.526 nan 8.370 nan 0.000 0.470 184 I N 0.212 120.829 120.570 0.078 0.000 2.545 184 I HA 0.167 4.352 4.170 0.025 0.000 0.292 184 I C -0.475 175.665 176.117 0.039 0.000 1.040 184 I CA -0.579 60.769 61.300 0.080 0.000 1.068 184 I CB 2.430 40.519 38.000 0.149 0.000 1.251 184 I HN -0.238 nan 8.210 nan 0.000 0.424 185 T N 4.747 119.304 114.554 0.005 0.000 2.807 185 T HA 0.738 5.103 4.350 0.025 0.000 0.279 185 T C -0.716 173.955 174.700 -0.047 0.000 0.993 185 T CA -0.759 61.336 62.100 -0.008 0.000 0.970 185 T CB 1.285 70.155 68.868 0.003 0.000 0.950 185 T HN 0.319 nan 8.240 nan 0.000 0.441 186 L N 2.986 124.182 121.223 -0.045 0.000 2.341 186 L HA 0.745 5.100 4.340 0.025 0.000 0.278 186 L C -0.677 176.193 176.870 0.000 0.000 1.005 186 L CA -1.337 53.464 54.840 -0.065 0.000 0.818 186 L CB 2.050 44.031 42.059 -0.130 0.000 1.259 186 L HN 0.456 nan 8.230 nan 0.000 0.418 187 V N 1.994 121.911 119.914 0.006 0.000 2.555 187 V HA 0.323 4.458 4.120 0.025 0.000 0.302 187 V C -0.262 175.849 176.094 0.029 0.000 1.038 187 V CA -0.579 61.737 62.300 0.027 0.000 0.887 187 V CB 2.104 33.936 31.823 0.015 0.000 0.991 187 V HN 0.782 nan 8.190 nan 0.000 0.434 188 E N 6.530 126.756 120.200 0.045 0.000 2.183 188 E HA 0.407 4.772 4.350 0.025 0.000 0.250 188 E C -2.673 173.952 176.600 0.042 0.000 0.901 188 E CA -1.855 54.572 56.400 0.044 0.000 0.741 188 E CB 1.773 31.508 29.700 0.058 0.000 1.182 188 E HN 0.476 nan 8.360 nan 0.000 0.425 189 P HA 0.214 nan 4.420 nan 0.000 0.288 189 P C -0.384 176.923 177.300 0.012 0.000 1.267 189 P CA -0.372 62.730 63.100 0.004 0.000 0.815 189 P CB 1.697 33.380 31.700 -0.029 0.000 0.989 190 D N 1.012 121.427 120.400 0.025 0.000 2.144 190 D HA -0.064 4.591 4.640 0.025 0.000 0.200 190 D C 0.088 176.380 176.300 -0.013 0.000 0.978 190 D CA 1.595 55.619 54.000 0.040 0.000 0.833 190 D CB 0.350 41.228 40.800 0.130 0.000 0.961 190 D HN 0.573 nan 8.370 nan 0.000 0.470 191 E N -0.084 120.072 120.200 -0.073 0.000 2.274 191 E HA 0.345 4.711 4.350 0.025 0.000 0.269 191 E C -1.264 175.282 176.600 -0.089 0.000 0.891 191 E CA -0.738 55.608 56.400 -0.090 0.000 0.784 191 E CB 2.614 32.225 29.700 -0.148 0.000 1.225 191 E HN -0.124 nan 8.360 nan 0.000 0.412 192 L N 4.394 125.583 121.223 -0.057 0.000 2.282 192 L HA 0.521 4.876 4.340 0.025 0.000 0.288 192 L C -0.760 176.082 176.870 -0.047 0.000 1.033 192 L CA -0.551 54.260 54.840 -0.049 0.000 0.807 192 L CB 1.255 43.297 42.059 -0.028 0.000 1.209 192 L HN 0.455 nan 8.230 nan 0.000 0.423 193 V N 1.523 121.407 119.914 -0.051 0.000 3.155 193 V HA 0.692 4.827 4.120 0.025 0.000 0.313 193 V C -0.151 175.924 176.094 -0.033 0.000 1.162 193 V CA -0.961 61.313 62.300 -0.042 0.000 1.048 193 V CB 1.677 33.469 31.823 -0.050 0.000 1.092 193 V HN 0.699 nan 8.190 nan 0.000 0.447 194 E N 1.045 121.229 120.200 -0.027 0.000 2.390 194 E HA 0.251 4.616 4.350 0.025 0.000 0.261 194 E C 0.067 176.652 176.600 -0.024 0.000 1.076 194 E CA 0.038 56.424 56.400 -0.022 0.000 0.905 194 E CB 0.891 30.580 29.700 -0.018 0.000 0.984 194 E HN 0.846 nan 8.360 nan 0.000 0.427 195 T N 0.958 115.498 114.554 -0.022 0.000 2.940 195 T HA 0.302 4.667 4.350 0.025 0.000 0.309 195 T C 1.174 175.861 174.700 -0.021 0.000 1.056 195 T CA 0.931 63.017 62.100 -0.023 0.000 1.137 195 T CB 0.484 69.340 68.868 -0.020 0.000 0.976 195 T HN 0.688 nan 8.240 nan 0.000 0.547 196 G N 2.477 111.263 108.800 -0.023 0.000 2.232 196 G HA2 -0.213 3.762 3.960 0.025 0.000 0.226 196 G HA3 -0.213 3.762 3.960 0.025 0.000 0.226 196 G C 0.911 175.797 174.900 -0.023 0.000 0.996 196 G CA 0.069 45.156 45.100 -0.022 0.000 0.626 196 G HN 0.615 nan 8.290 nan 0.000 0.509 197 E N 0.186 120.371 120.200 -0.024 0.000 2.216 197 E HA 0.168 4.533 4.350 0.025 0.000 0.192 197 E C 1.432 178.020 176.600 -0.021 0.000 0.988 197 E CA 0.337 56.724 56.400 -0.023 0.000 0.834 197 E CB 0.074 29.758 29.700 -0.026 0.000 0.772 197 E HN 0.620 nan 8.360 nan 0.000 0.479 198 L N 1.980 123.188 121.223 -0.024 0.000 2.326 198 L HA 0.177 4.532 4.340 0.025 0.000 0.278 198 L C 0.573 177.428 176.870 -0.025 0.000 1.092 198 L CA -0.307 54.525 54.840 -0.015 0.000 0.810 198 L CB 0.718 42.766 42.059 -0.019 0.000 1.153 198 L HN -0.203 nan 8.230 nan 0.000 0.439 199 Q N 4.071 123.853 119.800 -0.030 0.000 2.281 199 Q HA 0.065 4.420 4.340 0.025 0.000 0.267 199 Q C -1.512 174.409 176.000 -0.132 0.000 1.053 199 Q CA -1.558 54.166 55.803 -0.131 0.000 0.905 199 Q CB 0.956 29.512 28.738 -0.303 0.000 1.195 199 Q HN 0.367 nan 8.270 nan 0.000 0.398 200 P HA -0.220 nan 4.420 nan 0.000 0.217 200 P C 0.247 177.508 177.300 -0.064 0.000 1.151 200 P CA 1.239 64.300 63.100 -0.065 0.000 0.849 200 P CB 0.294 31.961 31.700 -0.056 0.000 0.787 201 D N -2.226 118.090 120.400 -0.141 0.000 2.310 201 D HA -0.122 4.533 4.640 0.025 0.000 0.212 201 D C 1.360 177.695 176.300 0.058 0.000 0.965 201 D CA 1.091 55.037 54.000 -0.090 0.000 0.879 201 D CB -0.532 40.169 40.800 -0.165 0.000 0.921 201 D HN 0.478 nan 8.370 nan 0.000 0.510 202 H N -0.974 118.103 119.070 0.011 0.000 2.622 202 H HA 0.260 4.818 4.556 0.005 0.000 0.269 202 H C 0.553 175.894 175.328 0.021 0.000 0.977 202 H CA -0.530 55.530 56.048 0.020 0.000 1.179 202 H CB 1.027 30.800 29.762 0.019 0.000 1.458 202 H HN 0.010 nan 8.280 nan 0.000 0.531 203 I N 1.830 122.468 120.570 0.114 0.000 2.533 203 I HA -0.105 4.080 4.170 0.025 0.000 0.284 203 I C 0.768 176.935 176.117 0.084 0.000 1.109 203 I CA 0.011 61.350 61.300 0.066 0.000 1.412 203 I CB 1.528 39.544 38.000 0.026 0.000 1.396 203 I HN 0.089 nan 8.210 nan 0.000 0.543 204 V N 4.148 124.126 119.914 0.108 0.000 2.922 204 V HA 0.017 4.153 4.120 0.025 0.000 0.242 204 V C 0.750 176.941 176.094 0.162 0.000 1.094 204 V CA 1.091 63.493 62.300 0.170 0.000 1.106 204 V CB 0.320 32.341 31.823 0.330 0.000 0.799 204 V HN 0.749 nan 8.190 nan 0.000 0.474 205 T N 3.453 118.099 114.554 0.153 0.000 2.786 205 T HA 0.386 4.751 4.350 0.025 0.000 0.283 205 T C -2.733 171.996 174.700 0.048 0.000 0.992 205 T CA -1.071 61.102 62.100 0.121 0.000 0.954 205 T CB 1.995 70.974 68.868 0.186 0.000 0.934 205 T HN 0.145 nan 8.240 nan 0.000 0.440 206 P HA 0.154 nan 4.420 nan 0.000 0.271 206 P C 1.114 178.415 177.300 0.001 0.000 1.216 206 P CA -0.157 62.950 63.100 0.012 0.000 0.771 206 P CB 0.925 32.631 31.700 0.010 0.000 0.864 207 G N 3.174 111.967 108.800 -0.011 0.000 2.462 207 G HA2 -0.292 3.683 3.960 0.025 0.000 0.220 207 G HA3 -0.292 3.683 3.960 0.025 0.000 0.220 207 G C 1.595 176.481 174.900 -0.023 0.000 1.121 207 G CA 0.812 45.900 45.100 -0.021 0.000 0.758 207 G HN 0.604 nan 8.290 nan 0.000 0.559 208 A N 0.474 123.284 122.820 -0.016 0.000 1.978 208 A HA 0.010 4.345 4.320 0.025 0.000 0.220 208 A C 2.500 180.074 177.584 -0.018 0.000 1.170 208 A CA 2.227 54.254 52.037 -0.017 0.000 0.636 208 A CB -0.505 18.489 19.000 -0.010 0.000 0.810 208 A HN 0.998 nan 8.150 nan 0.000 0.448 209 V N -3.414 116.494 119.914 -0.010 0.000 3.649 209 V HA 0.308 4.444 4.120 0.025 0.000 0.275 209 V C 0.320 176.405 176.094 -0.015 0.000 1.281 209 V CA -0.316 61.980 62.300 -0.006 0.000 1.143 209 V CB -0.516 31.312 31.823 0.008 0.000 0.892 209 V HN 0.245 nan 8.190 nan 0.000 0.441 210 I N 2.174 122.725 120.570 -0.031 0.000 2.336 210 I HA 0.440 4.625 4.170 0.025 0.000 0.292 210 I C 0.557 176.605 176.117 -0.114 0.000 0.991 210 I CA -0.146 61.124 61.300 -0.051 0.000 1.227 210 I CB 1.277 39.254 38.000 -0.039 0.000 1.366 210 I HN 0.192 nan 8.210 nan 0.000 0.466 211 D N 4.210 124.507 120.400 -0.171 0.000 2.338 211 D HA 0.064 4.719 4.640 0.025 0.000 0.224 211 D C 0.301 176.131 176.300 -0.782 0.000 0.967 211 D CA 1.151 54.912 54.000 -0.398 0.000 0.896 211 D CB 0.583 41.199 40.800 -0.307 0.000 1.028 211 D HN 0.465 nan 8.370 nan 0.000 0.493 212 H N -0.551 118.474 119.070 -0.075 0.000 2.894 212 H HA 0.485 5.056 4.556 0.025 0.000 0.367 212 H C -0.519 174.765 175.328 -0.073 0.000 1.144 212 H CA -0.493 55.506 56.048 -0.080 0.000 1.180 212 H CB 2.247 31.910 29.762 -0.164 0.000 1.758 212 H HN -0.146 nan 8.280 nan 0.000 0.541 213 I N 3.358 123.967 120.570 0.065 0.000 2.436 213 I HA 0.158 4.344 4.170 0.025 0.000 0.289 213 I C 0.024 176.161 176.117 0.034 0.000 1.010 213 I CA -0.821 60.495 61.300 0.027 0.000 1.098 213 I CB 1.938 39.941 38.000 0.006 0.000 1.266 213 I HN 0.274 nan 8.210 nan 0.000 0.434 214 I N 6.594 127.178 120.570 0.024 0.000 2.533 214 I HA -0.010 4.176 4.170 0.025 0.000 0.284 214 I C 1.351 177.480 176.117 0.020 0.000 1.109 214 I CA 0.304 61.619 61.300 0.025 0.000 1.412 214 I CB 1.281 39.298 38.000 0.027 0.000 1.396 214 I HN 0.515 nan 8.210 nan 0.000 0.543 215 V N 3.351 123.277 119.914 0.020 0.000 3.174 215 V HA 0.057 4.192 4.120 0.025 0.000 0.254 215 V C 1.130 177.231 176.094 0.012 0.000 1.120 215 V CA 0.289 62.597 62.300 0.014 0.000 1.114 215 V CB -0.425 31.407 31.823 0.015 0.000 0.756 215 V HN 0.752 nan 8.190 nan 0.000 0.467 216 S N 1.105 116.815 115.700 0.016 0.000 2.593 216 S HA 0.487 4.972 4.470 0.025 0.000 0.269 216 S C -0.202 174.408 174.600 0.016 0.000 1.334 216 S CA -0.531 57.679 58.200 0.016 0.000 1.015 216 S CB 0.756 63.967 63.200 0.020 0.000 0.912 216 S HN 0.702 nan 8.310 nan 0.000 0.541 217 Q N 0.556 120.365 119.800 0.014 0.000 2.297 217 Q HA 0.556 4.911 4.340 0.025 0.000 0.269 217 Q C -0.533 175.478 176.000 0.018 0.000 1.051 217 Q CA -0.898 54.914 55.803 0.015 0.000 0.869 217 Q CB 1.213 29.958 28.738 0.010 0.000 1.346 217 Q HN 0.981 nan 8.270 nan 0.000 0.457 218 E N -1.057 119.156 120.200 0.020 0.000 9.237 218 E HA -0.251 4.114 4.350 0.025 0.000 0.412 218 E C -1.002 175.612 176.600 0.023 0.000 1.429 218 E CA 0.291 56.704 56.400 0.021 0.000 2.483 218 E CB -1.158 28.552 29.700 0.017 0.000 1.050 218 E HN 0.797 nan 8.360 nan 0.000 0.408 219 S N 0.000 115.713 115.700 0.022 0.000 2.498 219 S HA 0.000 4.485 4.470 0.025 0.000 0.327 219 S CA 0.000 58.214 58.200 0.023 0.000 1.107 219 S CB 0.000 63.212 63.200 0.019 0.000 0.593 219 S HN 0.000 nan 8.310 nan 0.000 0.517