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 232l_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRK LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YK 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 0.000 175.752 176.300 -0.913 0.000 1.140 1 M CA 0.000 54.755 55.300 -0.908 0.000 0.988 1 M CB 0.000 31.692 32.600 -1.513 0.000 1.302 2 N N 1.983 120.243 118.700 -0.732 0.000 3.039 2 N HA 0.490 5.229 4.740 -0.001 0.000 0.257 2 N C -0.071 175.273 175.510 -0.277 0.000 1.497 2 N CA -0.667 52.168 53.050 -0.359 0.000 0.861 2 N CB 0.259 38.705 38.487 -0.068 0.000 1.479 2 N HN 0.609 nan 8.380 nan 0.000 0.547 3 I N -0.302 120.222 120.570 -0.077 0.000 2.194 3 I HA -0.078 4.091 4.170 -0.001 0.000 0.246 3 I C 1.186 177.149 176.117 -0.257 0.000 1.093 3 I CA 1.528 62.727 61.300 -0.168 0.000 1.355 3 I CB -0.521 37.342 38.000 -0.228 0.000 1.046 3 I HN 0.602 nan 8.210 nan 0.000 0.413 4 F N 0.852 120.722 119.950 -0.134 0.000 2.102 4 F HA -0.161 4.365 4.527 -0.001 0.000 0.298 4 F C 2.533 178.386 175.800 0.088 0.000 1.105 4 F CA 1.826 59.793 58.000 -0.056 0.000 1.239 4 F CB -0.735 38.204 39.000 -0.102 0.000 0.991 4 F HN 0.112 nan 8.300 nan 0.000 0.474 5 E N -0.135 120.132 120.200 0.111 0.000 2.072 5 E HA -0.246 4.103 4.350 -0.001 0.000 0.191 5 E C 2.226 178.775 176.600 -0.084 0.000 0.985 5 E CA 1.210 57.607 56.400 -0.006 0.000 0.801 5 E CB -0.274 29.342 29.700 -0.140 0.000 0.750 5 E HN 0.410 nan 8.360 nan 0.000 0.452 6 M N 0.745 120.208 119.600 -0.229 0.000 2.065 6 M HA -0.203 4.276 4.480 -0.001 0.000 0.259 6 M C 2.117 178.342 176.300 -0.125 0.000 1.069 6 M CA 1.581 56.671 55.300 -0.351 0.000 1.110 6 M CB -0.036 32.309 32.600 -0.424 0.000 1.328 6 M HN 0.124 nan 8.290 nan 0.000 0.405 7 L N -0.361 120.813 121.223 -0.082 0.000 2.141 7 L HA -0.177 4.162 4.340 -0.001 0.000 0.209 7 L C 2.592 179.425 176.870 -0.063 0.000 1.094 7 L CA 1.029 55.819 54.840 -0.082 0.000 0.763 7 L CB -0.563 41.378 42.059 -0.196 0.000 0.908 7 L HN 0.356 nan 8.230 nan 0.000 0.437 8 R N 0.730 121.228 120.500 -0.004 0.000 2.115 8 R HA -0.124 4.215 4.340 -0.001 0.000 0.230 8 R C 2.015 178.288 176.300 -0.045 0.000 1.111 8 R CA 1.404 57.438 56.100 -0.111 0.000 0.976 8 R CB -0.294 29.983 30.300 -0.038 0.000 0.870 8 R HN 0.283 nan 8.270 nan 0.000 0.445 9 I N 0.336 120.921 120.570 0.026 0.000 2.286 9 I HA -0.198 3.971 4.170 -0.001 0.000 0.245 9 I C 1.381 177.550 176.117 0.088 0.000 1.104 9 I CA 1.263 62.610 61.300 0.078 0.000 1.397 9 I CB -0.232 37.880 38.000 0.186 0.000 1.072 9 I HN 0.179 nan 8.210 nan 0.000 0.417 10 D N 0.539 121.013 120.400 0.123 0.000 2.144 10 D HA -0.135 4.505 4.640 -0.001 0.000 0.200 10 D C 1.992 178.337 176.300 0.074 0.000 0.978 10 D CA 1.123 55.195 54.000 0.120 0.000 0.833 10 D CB -0.033 40.870 40.800 0.170 0.000 0.961 10 D HN 0.351 nan 8.370 nan 0.000 0.470 11 E N -0.074 120.145 120.200 0.032 0.000 2.389 11 E HA 0.227 4.577 4.350 -0.001 0.000 0.199 11 E C 1.344 177.947 176.600 0.006 0.000 0.978 11 E CA 0.410 56.842 56.400 0.054 0.000 0.912 11 E CB 0.952 30.679 29.700 0.045 0.000 0.907 11 E HN 0.184 nan 8.360 nan 0.000 0.494 12 G N 1.710 110.482 108.800 -0.047 0.000 2.750 12 G HA2 -0.230 3.730 3.960 -0.001 0.000 0.228 12 G HA3 -0.230 3.730 3.960 -0.001 0.000 0.228 12 G C -0.914 173.924 174.900 -0.102 0.000 1.367 12 G CA -0.102 44.951 45.100 -0.078 0.000 0.871 12 G HN 0.181 nan 8.290 nan 0.000 0.560 13 L N -0.091 121.069 121.223 -0.104 0.000 2.438 13 L HA 0.888 5.227 4.340 -0.001 0.000 0.270 13 L C -0.122 176.698 176.870 -0.084 0.000 0.972 13 L CA -0.740 54.051 54.840 -0.081 0.000 0.831 13 L CB 1.758 43.772 42.059 -0.075 0.000 1.273 13 L HN 0.809 nan 8.230 nan 0.000 0.405 14 R N 5.513 125.990 120.500 -0.038 0.000 2.532 14 R HA 0.481 4.820 4.340 -0.001 0.000 0.297 14 R C -0.008 176.352 176.300 0.100 0.000 0.984 14 R CA -0.701 55.379 56.100 -0.033 0.000 0.884 14 R CB 1.854 32.014 30.300 -0.233 0.000 1.182 14 R HN 0.716 nan 8.270 nan 0.000 0.442 15 L N 1.076 122.339 121.223 0.067 0.000 2.567 15 L HA 0.159 4.498 4.340 -0.001 0.000 0.225 15 L C 0.488 177.413 176.870 0.092 0.000 1.119 15 L CA 0.395 55.279 54.840 0.074 0.000 0.871 15 L CB -0.163 41.919 42.059 0.040 0.000 1.036 15 L HN 0.312 nan 8.230 nan 0.000 0.459 16 K N 1.013 121.488 120.400 0.125 0.000 2.259 16 K HA 0.412 4.731 4.320 -0.001 0.000 0.252 16 K C -0.467 176.261 176.600 0.214 0.000 0.936 16 K CA -0.638 55.725 56.287 0.128 0.000 0.810 16 K CB 1.138 33.696 32.500 0.096 0.000 1.143 16 K HN -0.102 nan 8.250 nan 0.000 0.427 17 I N 5.544 126.203 120.570 0.148 0.000 2.821 17 I HA -0.054 4.115 4.170 -0.001 0.000 0.294 17 I C -0.110 176.163 176.117 0.261 0.000 1.210 17 I CA 0.658 62.044 61.300 0.143 0.000 1.430 17 I CB -0.274 37.746 38.000 0.033 0.000 1.356 17 I HN 0.631 nan 8.210 nan 0.000 0.563 18 Y N 4.762 125.166 120.300 0.174 0.000 2.669 18 Y HA 0.676 5.225 4.550 -0.001 0.000 0.335 18 Y C -0.987 175.023 175.900 0.184 0.000 1.116 18 Y CA -1.631 56.567 58.100 0.163 0.000 1.081 18 Y CB 0.875 39.392 38.460 0.095 0.000 1.297 18 Y HN 0.235 nan 8.280 nan 0.000 0.484 19 K N 1.996 122.517 120.400 0.201 0.000 2.156 19 K HA 0.216 4.536 4.320 -0.001 0.000 0.271 19 K C -0.917 175.756 176.600 0.122 0.000 0.995 19 K CA -0.806 55.481 56.287 -0.000 0.000 0.890 19 K CB 1.189 33.620 32.500 -0.116 0.000 1.073 19 K HN 0.851 nan 8.250 nan 0.000 0.454 20 D N 0.377 120.783 120.400 0.010 0.000 2.440 20 D HA -0.063 4.576 4.640 -0.001 0.000 0.269 20 D C 1.158 177.479 176.300 0.037 0.000 1.249 20 D CA -0.243 53.827 54.000 0.117 0.000 1.055 20 D CB 0.007 40.871 40.800 0.107 0.000 1.104 20 D HN 0.555 nan 8.370 nan 0.000 0.561 21 T N -2.957 111.629 114.554 0.054 0.000 2.929 21 T HA -0.137 4.212 4.350 -0.001 0.000 0.271 21 T C 0.965 175.622 174.700 -0.070 0.000 1.085 21 T CA 0.944 63.048 62.100 0.008 0.000 1.125 21 T CB -0.260 68.632 68.868 0.041 0.000 0.874 21 T HN 0.425 nan 8.240 nan 0.000 0.494 22 E N 0.886 120.994 120.200 -0.153 0.000 2.474 22 E HA 0.263 4.613 4.350 -0.001 0.000 0.195 22 E C 1.522 177.745 176.600 -0.629 0.000 1.039 22 E CA 0.485 56.666 56.400 -0.365 0.000 0.881 22 E CB 0.129 29.556 29.700 -0.456 0.000 0.970 22 E HN 0.724 nan 8.360 nan 0.000 0.486 23 G N 1.393 109.933 108.800 -0.434 0.000 2.137 23 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.237 23 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.237 23 G C -0.428 174.177 174.900 -0.492 0.000 1.002 23 G CA -0.042 44.813 45.100 -0.408 0.000 0.702 23 G HN 0.129 nan 8.290 nan 0.000 0.515 24 Y N -0.723 119.464 120.300 -0.189 0.000 2.420 24 Y HA 0.637 5.186 4.550 -0.001 0.000 0.334 24 Y C 0.627 176.381 175.900 -0.243 0.000 1.094 24 Y CA -2.217 55.745 58.100 -0.230 0.000 1.126 24 Y CB 0.686 39.079 38.460 -0.113 0.000 1.217 24 Y HN 0.163 nan 8.280 nan 0.000 0.462 25 Y N 1.503 121.864 120.300 0.101 0.000 2.650 25 Y HA 0.252 4.801 4.550 -0.001 0.000 0.331 25 Y C 0.645 176.468 175.900 -0.129 0.000 1.165 25 Y CA 0.205 58.282 58.100 -0.039 0.000 1.473 25 Y CB -0.024 38.430 38.460 -0.010 0.000 1.224 25 Y HN 0.492 nan 8.280 nan 0.000 0.533 26 T N 4.304 118.758 114.554 -0.166 0.000 2.841 26 T HA 0.724 5.073 4.350 -0.001 0.000 0.296 26 T C -1.315 173.134 174.700 -0.419 0.000 1.166 26 T CA -0.719 61.178 62.100 -0.339 0.000 1.007 26 T CB 2.190 70.697 68.868 -0.602 0.000 1.253 26 T HN 0.456 nan 8.240 nan 0.000 0.511 27 I N -0.442 120.067 120.570 -0.101 0.000 3.004 27 I HA 0.592 4.761 4.170 -0.001 0.000 0.305 27 I C 0.568 176.860 176.117 0.292 0.000 1.312 27 I CA 0.516 61.901 61.300 0.142 0.000 0.992 27 I CB 1.606 39.682 38.000 0.127 0.000 1.282 27 I HN 0.939 nan 8.210 nan 0.000 0.449 28 G N 4.807 113.787 108.800 0.300 0.000 2.561 28 G HA2 -0.286 3.673 3.960 -0.001 0.000 0.289 28 G HA3 -0.286 3.673 3.960 -0.001 0.000 0.289 28 G C 0.002 175.009 174.900 0.179 0.000 1.169 28 G CA 0.393 45.608 45.100 0.193 0.000 0.980 28 G HN 0.786 nan 8.290 nan 0.000 0.550 29 I N 2.812 123.439 120.570 0.095 0.000 2.325 29 I HA 0.473 4.642 4.170 -0.001 0.000 0.285 29 I C 1.407 177.653 176.117 0.215 0.000 1.128 29 I CA 0.849 62.120 61.300 -0.047 0.000 1.261 29 I CB 0.192 37.810 38.000 -0.636 0.000 1.529 29 I HN 1.750 nan 8.210 nan 0.000 0.557 30 G N 2.750 111.746 108.800 0.326 0.000 2.249 30 G HA2 -0.346 3.613 3.960 -0.001 0.000 0.273 30 G HA3 -0.346 3.613 3.960 -0.001 0.000 0.273 30 G C 0.125 175.207 174.900 0.302 0.000 1.036 30 G CA -0.004 45.331 45.100 0.392 0.000 0.824 30 G HN 0.746 nan 8.290 nan 0.000 0.504 31 H N -0.449 118.724 119.070 0.172 0.000 2.911 31 H HA 0.511 5.066 4.556 -0.001 0.000 0.273 31 H C 0.712 176.039 175.328 -0.002 0.000 1.157 31 H CA -0.827 55.262 56.048 0.070 0.000 1.402 31 H CB 0.437 30.256 29.762 0.095 0.000 1.463 31 H HN 0.389 nan 8.280 nan 0.000 0.475 32 L N 5.832 126.808 121.223 -0.411 0.000 2.534 32 L HA 0.041 4.380 4.340 -0.001 0.000 0.271 32 L C -0.105 176.606 176.870 -0.265 0.000 1.178 32 L CA 0.469 55.147 54.840 -0.271 0.000 0.907 32 L CB 0.211 42.134 42.059 -0.226 0.000 1.164 32 L HN 0.858 nan 8.230 nan 0.000 0.482 33 L N 3.318 124.495 121.223 -0.077 0.000 2.168 33 L HA 0.223 4.562 4.340 -0.001 0.000 0.203 33 L C 0.847 177.701 176.870 -0.027 0.000 1.078 33 L CA 0.765 55.604 54.840 -0.001 0.000 0.780 33 L CB -0.065 42.031 42.059 0.063 0.000 0.939 33 L HN 0.796 nan 8.230 nan 0.000 0.451 34 T N -1.910 112.632 114.554 -0.019 0.000 2.893 34 T HA 0.189 4.538 4.350 -0.001 0.000 0.337 34 T C -0.346 174.292 174.700 -0.102 0.000 1.587 34 T CA -0.655 61.419 62.100 -0.044 0.000 1.066 34 T CB 1.458 70.346 68.868 0.033 0.000 1.414 34 T HN -0.017 nan 8.240 nan 0.000 0.488 35 K N 1.096 121.355 120.400 -0.234 0.000 2.393 35 K HA 0.182 4.501 4.320 -0.001 0.000 0.193 35 K C 0.987 177.556 176.600 -0.051 0.000 1.026 35 K CA -0.045 55.973 56.287 -0.448 0.000 1.064 35 K CB 0.335 32.397 32.500 -0.731 0.000 0.833 35 K HN 0.481 nan 8.250 nan 0.000 0.521 36 S N 2.113 117.832 115.700 0.031 0.000 2.576 36 S HA 0.119 4.588 4.470 -0.001 0.000 0.276 36 S C -1.876 172.844 174.600 0.200 0.000 1.339 36 S CA -1.269 56.991 58.200 0.100 0.000 1.039 36 S CB 0.711 63.956 63.200 0.075 0.000 0.902 36 S HN -0.032 nan 8.310 nan 0.000 0.516 37 P HA 0.161 nan 4.420 nan 0.000 0.257 37 P C -0.243 177.239 177.300 0.304 0.000 1.325 37 P CA -0.022 63.194 63.100 0.192 0.000 0.850 37 P CB -0.055 31.706 31.700 0.101 0.000 1.324 38 S N 0.655 116.515 115.700 0.267 0.000 2.429 38 S HA 0.246 4.715 4.470 -0.001 0.000 0.302 38 S C 0.944 175.563 174.600 0.032 0.000 1.115 38 S CA -0.689 57.606 58.200 0.159 0.000 1.095 38 S CB 0.441 63.680 63.200 0.066 0.000 0.987 38 S HN -0.108 nan 8.310 nan 0.000 0.474 39 L N 5.978 127.136 121.223 -0.109 0.000 2.191 39 L HA 0.005 4.344 4.340 -0.001 0.000 0.212 39 L C 1.817 178.516 176.870 -0.285 0.000 1.103 39 L CA 1.785 56.328 54.840 -0.494 0.000 0.769 39 L CB -0.647 41.227 42.059 -0.307 0.000 0.908 39 L HN 0.705 nan 8.230 nan 0.000 0.438 40 N N -0.037 118.586 118.700 -0.128 0.000 2.171 40 N HA -0.100 4.639 4.740 -0.001 0.000 0.184 40 N C 1.834 177.299 175.510 -0.075 0.000 1.021 40 N CA 1.366 54.365 53.050 -0.085 0.000 0.854 40 N CB -0.242 38.221 38.487 -0.040 0.000 0.994 40 N HN 0.489 nan 8.380 nan 0.000 0.426 41 A N 1.563 124.351 122.820 -0.053 0.000 1.908 41 A HA -0.035 4.285 4.320 -0.001 0.000 0.218 41 A C 2.446 179.999 177.584 -0.051 0.000 1.181 41 A CA 1.924 53.944 52.037 -0.029 0.000 0.627 41 A CB -0.793 18.211 19.000 0.008 0.000 0.818 41 A HN 0.325 nan 8.150 nan 0.000 0.445 42 A N -0.204 122.550 122.820 -0.111 0.000 1.883 42 A HA -0.215 4.104 4.320 -0.001 0.000 0.217 42 A C 2.131 179.649 177.584 -0.109 0.000 1.186 42 A CA 1.977 53.932 52.037 -0.137 0.000 0.624 42 A CB -0.498 18.270 19.000 -0.386 0.000 0.822 42 A HN 0.547 nan 8.150 nan 0.000 0.444 43 K N -0.475 119.846 120.400 -0.133 0.000 2.097 43 K HA -0.113 4.206 4.320 -0.001 0.000 0.206 43 K C 2.465 179.037 176.600 -0.047 0.000 1.049 43 K CA 1.348 57.584 56.287 -0.085 0.000 0.933 43 K CB -0.196 32.252 32.500 -0.086 0.000 0.717 43 K HN 0.504 nan 8.250 nan 0.000 0.442 44 S N 0.961 116.635 115.700 -0.043 0.000 2.368 44 S HA -0.147 4.323 4.470 -0.001 0.000 0.224 44 S C 1.833 176.426 174.600 -0.013 0.000 1.029 44 S CA 1.146 59.331 58.200 -0.024 0.000 0.988 44 S CB -0.055 63.133 63.200 -0.021 0.000 0.838 44 S HN 0.181 nan 8.310 nan 0.000 0.462 45 E N 0.893 121.087 120.200 -0.010 0.000 2.072 45 E HA -0.074 4.276 4.350 -0.001 0.000 0.191 45 E C 2.073 178.684 176.600 0.019 0.000 0.985 45 E CA 0.844 57.249 56.400 0.009 0.000 0.801 45 E CB -0.665 29.044 29.700 0.016 0.000 0.750 45 E HN 0.506 nan 8.360 nan 0.000 0.452 46 L N 1.952 123.181 121.223 0.009 0.000 1.989 46 L HA -0.206 4.134 4.340 -0.001 0.000 0.211 46 L C 1.556 178.425 176.870 -0.002 0.000 1.071 46 L CA 2.046 56.892 54.840 0.010 0.000 0.749 46 L CB -0.636 41.423 42.059 -0.001 0.000 0.890 46 L HN -0.074 nan 8.230 nan 0.000 0.431 47 D N -0.221 120.174 120.400 -0.007 0.000 2.116 47 D HA -0.263 4.376 4.640 -0.001 0.000 0.193 47 D C 2.141 178.438 176.300 -0.005 0.000 0.998 47 D CA 1.808 55.803 54.000 -0.008 0.000 0.836 47 D CB -0.214 40.580 40.800 -0.010 0.000 0.951 47 D HN 0.479 nan 8.370 nan 0.000 0.449 48 K N 0.625 121.024 120.400 -0.002 0.000 2.097 48 K HA -0.082 4.237 4.320 -0.001 0.000 0.206 48 K C 1.917 178.517 176.600 0.001 0.000 1.049 48 K CA 1.471 57.759 56.287 0.001 0.000 0.933 48 K CB -0.073 32.429 32.500 0.004 0.000 0.717 48 K HN 0.053 nan 8.250 nan 0.000 0.442 49 A N 0.797 123.618 122.820 0.003 0.000 1.968 49 A HA -0.009 4.310 4.320 -0.001 0.000 0.217 49 A C 1.941 179.507 177.584 -0.029 0.000 1.169 49 A CA 0.938 52.970 52.037 -0.009 0.000 0.638 49 A CB -0.176 18.819 19.000 -0.008 0.000 0.812 49 A HN 0.333 nan 8.150 nan 0.000 0.446 50 I N -1.688 118.867 120.570 -0.025 0.000 3.265 50 I HA 0.139 4.308 4.170 -0.001 0.000 0.282 50 I C 1.643 177.752 176.117 -0.012 0.000 1.207 50 I CA 1.373 62.659 61.300 -0.023 0.000 1.449 50 I CB -0.992 36.996 38.000 -0.019 0.000 1.121 50 I HN 0.493 nan 8.210 nan 0.000 0.442 51 G N 3.141 111.936 108.800 -0.009 0.000 2.165 51 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.226 51 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.226 51 G C 0.304 175.201 174.900 -0.005 0.000 1.035 51 G CA 0.438 45.535 45.100 -0.006 0.000 0.744 51 G HN 0.597 nan 8.290 nan 0.000 0.501 52 R N -2.160 118.337 120.500 -0.005 0.000 2.728 52 R HA 0.487 4.826 4.340 -0.001 0.000 0.274 52 R C -1.290 175.006 176.300 -0.005 0.000 1.030 52 R CA -0.997 55.100 56.100 -0.004 0.000 0.876 52 R CB 0.114 30.412 30.300 -0.003 0.000 1.259 52 R HN 0.003 nan 8.270 nan 0.000 0.468 53 N N 0.727 119.424 118.700 -0.005 0.000 2.402 53 N HA 0.070 4.809 4.740 -0.001 0.000 0.252 53 N C 0.542 176.049 175.510 -0.005 0.000 1.118 53 N CA 0.376 53.423 53.050 -0.006 0.000 0.945 53 N CB 1.469 39.953 38.487 -0.005 0.000 1.147 53 N HN 0.669 nan 8.380 nan 0.000 0.495 54 T N -0.180 114.370 114.554 -0.006 0.000 3.031 54 T HA 0.040 4.389 4.350 -0.001 0.000 0.254 54 T C 0.908 175.606 174.700 -0.004 0.000 1.060 54 T CA 0.157 62.255 62.100 -0.004 0.000 1.135 54 T CB -0.098 68.768 68.868 -0.003 0.000 0.896 54 T HN 0.506 nan 8.240 nan 0.000 0.472 55 N N 0.807 119.501 118.700 -0.009 0.000 2.776 55 N HA -0.153 4.586 4.740 -0.001 0.000 0.250 55 N C 0.960 176.464 175.510 -0.009 0.000 1.112 55 N CA 1.494 54.538 53.050 -0.010 0.000 0.733 55 N CB -1.603 36.882 38.487 -0.004 0.000 1.097 55 N HN 1.193 nan 8.380 nan 0.000 0.558 56 G N -2.863 105.929 108.800 -0.012 0.000 2.184 56 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.264 56 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.264 56 G C -0.033 174.877 174.900 0.017 0.000 0.975 56 G CA 0.563 45.659 45.100 -0.007 0.000 0.642 56 G HN 0.977 nan 8.290 nan 0.000 0.536 57 V N 1.607 121.532 119.914 0.017 0.000 2.735 57 V HA 0.820 4.940 4.120 -0.001 0.000 0.310 57 V C 0.462 176.570 176.094 0.024 0.000 1.061 57 V CA -0.411 61.906 62.300 0.027 0.000 0.913 57 V CB 1.927 33.763 31.823 0.022 0.000 1.005 57 V HN 0.734 nan 8.190 nan 0.000 0.428 58 I N 0.345 120.934 120.570 0.031 0.000 3.239 58 I HA 0.879 5.048 4.170 -0.001 0.000 0.314 58 I C 0.140 176.271 176.117 0.024 0.000 1.126 58 I CA -0.685 60.629 61.300 0.023 0.000 0.973 58 I CB 2.453 40.467 38.000 0.024 0.000 1.252 58 I HN 0.659 nan 8.210 nan 0.000 0.463 59 T N -1.354 113.211 114.554 0.018 0.000 2.881 59 T HA 0.309 4.659 4.350 -0.001 0.000 0.278 59 T C 0.777 175.490 174.700 0.022 0.000 0.982 59 T CA -0.552 61.558 62.100 0.017 0.000 0.989 59 T CB 1.682 70.558 68.868 0.012 0.000 1.058 59 T HN 0.831 nan 8.240 nan 0.000 0.529 60 K N 0.202 120.614 120.400 0.019 0.000 2.057 60 K HA -0.154 4.166 4.320 -0.001 0.000 0.207 60 K C 1.535 178.153 176.600 0.030 0.000 1.049 60 K CA 1.806 58.106 56.287 0.022 0.000 0.931 60 K CB -0.390 32.119 32.500 0.014 0.000 0.714 60 K HN 0.659 nan 8.250 nan 0.000 0.440 61 D N 0.568 120.982 120.400 0.023 0.000 2.144 61 D HA -0.140 4.499 4.640 -0.001 0.000 0.200 61 D C 1.743 178.063 176.300 0.032 0.000 0.978 61 D CA 1.060 55.075 54.000 0.026 0.000 0.833 61 D CB 0.113 40.922 40.800 0.015 0.000 0.961 61 D HN 0.387 nan 8.370 nan 0.000 0.470 62 E N 0.842 121.057 120.200 0.025 0.000 2.051 62 E HA -0.133 4.216 4.350 -0.001 0.000 0.192 62 E C 2.181 178.801 176.600 0.033 0.000 0.991 62 E CA 0.886 57.298 56.400 0.020 0.000 0.799 62 E CB -0.020 29.687 29.700 0.011 0.000 0.748 62 E HN 0.146 nan 8.360 nan 0.000 0.449 63 A N 1.165 124.012 122.820 0.046 0.000 1.940 63 A HA -0.259 4.060 4.320 -0.001 0.000 0.219 63 A C 1.904 179.565 177.584 0.129 0.000 1.176 63 A CA 1.629 53.708 52.037 0.069 0.000 0.631 63 A CB -0.429 18.606 19.000 0.058 0.000 0.814 63 A HN 0.175 nan 8.150 nan 0.000 0.446 64 E N -0.725 119.553 120.200 0.129 0.000 2.150 64 E HA -0.164 4.186 4.350 -0.001 0.000 0.193 64 E C 2.065 178.789 176.600 0.206 0.000 0.985 64 E CA 1.247 57.770 56.400 0.204 0.000 0.814 64 E CB -0.057 29.726 29.700 0.138 0.000 0.752 64 E HN 0.654 nan 8.360 nan 0.000 0.466 65 K N 0.643 121.116 120.400 0.121 0.000 2.025 65 K HA -0.118 4.202 4.320 -0.001 0.000 0.207 65 K C 2.044 178.710 176.600 0.110 0.000 1.049 65 K CA 0.855 57.197 56.287 0.090 0.000 0.933 65 K CB -0.002 32.523 32.500 0.042 0.000 0.714 65 K HN 0.064 nan 8.250 nan 0.000 0.438 66 L N 0.241 121.515 121.223 0.085 0.000 2.042 66 L HA -0.198 4.141 4.340 -0.001 0.000 0.210 66 L C 2.421 179.451 176.870 0.267 0.000 1.076 66 L CA 1.007 55.876 54.840 0.048 0.000 0.749 66 L CB -0.550 41.418 42.059 -0.151 0.000 0.893 66 L HN 0.213 nan 8.230 nan 0.000 0.432 67 F N 1.428 121.480 119.950 0.169 0.000 2.069 67 F HA -0.260 4.266 4.527 -0.001 0.000 0.298 67 F C 2.511 178.504 175.800 0.321 0.000 1.113 67 F CA 1.585 59.755 58.000 0.284 0.000 1.214 67 F CB -0.648 38.505 39.000 0.256 0.000 0.978 67 F HN 0.127 nan 8.300 nan 0.000 0.474 68 N N 0.385 119.245 118.700 0.265 0.000 2.104 68 N HA -0.204 4.535 4.740 -0.001 0.000 0.190 68 N C 1.880 177.477 175.510 0.144 0.000 1.024 68 N CA 1.640 54.800 53.050 0.185 0.000 0.853 68 N CB -0.478 38.077 38.487 0.115 0.000 1.008 68 N HN 0.531 nan 8.380 nan 0.000 0.424 69 Q N 0.305 120.188 119.800 0.139 0.000 2.124 69 Q HA -0.111 4.228 4.340 -0.001 0.000 0.202 69 Q C 1.078 177.148 176.000 0.117 0.000 0.977 69 Q CA 1.063 56.929 55.803 0.105 0.000 0.850 69 Q CB 0.037 28.828 28.738 0.088 0.000 0.901 69 Q HN 0.323 nan 8.270 nan 0.000 0.429 70 D N -0.267 120.247 120.400 0.190 0.000 2.149 70 D HA -0.097 4.542 4.640 -0.001 0.000 0.201 70 D C 1.921 178.329 176.300 0.181 0.000 0.972 70 D CA 0.727 54.838 54.000 0.184 0.000 0.835 70 D CB -0.015 40.959 40.800 0.290 0.000 0.966 70 D HN 0.041 nan 8.370 nan 0.000 0.476 71 V N 1.082 121.077 119.914 0.135 0.000 2.307 71 V HA -0.208 3.911 4.120 -0.001 0.000 0.245 71 V C 2.127 178.208 176.094 -0.021 0.000 1.045 71 V CA 1.622 63.900 62.300 -0.036 0.000 1.024 71 V CB -0.360 31.135 31.823 -0.547 0.000 0.651 71 V HN 0.064 nan 8.190 nan 0.000 0.449 72 D N 0.336 120.746 120.400 0.017 0.000 2.104 72 D HA -0.169 4.470 4.640 -0.001 0.000 0.194 72 D C 2.139 178.441 176.300 0.003 0.000 0.994 72 D CA 1.722 55.734 54.000 0.021 0.000 0.830 72 D CB -0.149 40.679 40.800 0.046 0.000 0.959 72 D HN 0.383 nan 8.370 nan 0.000 0.452 73 A N 0.327 123.155 122.820 0.012 0.000 1.930 73 A HA 0.058 4.377 4.320 -0.001 0.000 0.217 73 A C 2.334 179.901 177.584 -0.029 0.000 1.175 73 A CA 2.091 54.123 52.037 -0.009 0.000 0.627 73 A CB -0.822 18.173 19.000 -0.008 0.000 0.815 73 A HN 0.286 nan 8.150 nan 0.000 0.443 74 A N -0.400 122.413 122.820 -0.013 0.000 1.902 74 A HA -0.022 4.298 4.320 -0.001 0.000 0.217 74 A C 2.219 179.765 177.584 -0.064 0.000 1.181 74 A CA 1.834 53.861 52.037 -0.017 0.000 0.623 74 A CB -0.950 18.091 19.000 0.068 0.000 0.818 74 A HN 0.393 nan 8.150 nan 0.000 0.443 75 V N -0.241 119.629 119.914 -0.073 0.000 2.295 75 V HA -0.277 3.843 4.120 -0.001 0.000 0.246 75 V C 2.651 178.647 176.094 -0.163 0.000 1.049 75 V CA 2.397 64.609 62.300 -0.146 0.000 1.024 75 V CB -0.825 30.941 31.823 -0.096 0.000 0.648 75 V HN 0.509 nan 8.190 nan 0.000 0.447 76 R N 0.460 120.904 120.500 -0.095 0.000 2.096 76 R HA -0.067 4.272 4.340 -0.001 0.000 0.235 76 R C 2.416 178.662 176.300 -0.089 0.000 1.127 76 R CA 1.404 57.454 56.100 -0.083 0.000 0.968 76 R CB -0.979 29.292 30.300 -0.048 0.000 0.861 76 R HN 0.583 nan 8.270 nan 0.000 0.440 77 G N 0.462 109.212 108.800 -0.083 0.000 2.418 77 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.217 77 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.217 77 G C 1.420 176.263 174.900 -0.095 0.000 1.158 77 G CA 0.653 45.708 45.100 -0.075 0.000 0.771 77 G HN 0.198 nan 8.290 nan 0.000 0.545 78 I N 0.464 120.950 120.570 -0.141 0.000 2.163 78 I HA -0.158 4.011 4.170 -0.001 0.000 0.243 78 I C 2.634 178.642 176.117 -0.181 0.000 1.085 78 I CA 0.879 62.069 61.300 -0.185 0.000 1.347 78 I CB -0.150 37.648 38.000 -0.338 0.000 1.044 78 I HN 0.117 nan 8.210 nan 0.000 0.408 79 L N -0.151 120.945 121.223 -0.212 0.000 2.265 79 L HA -0.158 4.181 4.340 -0.001 0.000 0.215 79 L C 2.446 179.271 176.870 -0.075 0.000 1.117 79 L CA 1.073 55.826 54.840 -0.145 0.000 0.782 79 L CB -0.519 41.459 42.059 -0.134 0.000 0.914 79 L HN 0.203 nan 8.230 nan 0.000 0.441 80 R N -0.633 119.826 120.500 -0.068 0.000 2.254 80 R HA 0.050 4.389 4.340 -0.001 0.000 0.195 80 R C 0.751 177.031 176.300 -0.033 0.000 0.957 80 R CA -0.115 55.959 56.100 -0.043 0.000 1.024 80 R CB 0.093 30.369 30.300 -0.040 0.000 0.952 80 R HN 0.241 nan 8.270 nan 0.000 0.484 81 N N 0.600 119.277 118.700 -0.038 0.000 2.444 81 N HA 0.068 4.807 4.740 -0.001 0.000 0.271 81 N C 0.391 175.895 175.510 -0.011 0.000 1.069 81 N CA 0.087 53.123 53.050 -0.023 0.000 0.965 81 N CB 1.742 40.214 38.487 -0.026 0.000 1.092 81 N HN 0.032 nan 8.380 nan 0.000 0.476 82 A N 4.215 127.032 122.820 -0.005 0.000 2.070 82 A HA -0.131 4.188 4.320 -0.001 0.000 0.220 82 A C 1.726 179.315 177.584 0.009 0.000 1.159 82 A CA 1.404 53.442 52.037 0.003 0.000 0.656 82 A CB 0.039 19.040 19.000 0.002 0.000 0.800 82 A HN 0.713 nan 8.150 nan 0.000 0.453 83 K N -0.557 119.849 120.400 0.010 0.000 2.242 83 K HA 0.297 4.616 4.320 -0.001 0.000 0.200 83 K C 1.560 178.176 176.600 0.026 0.000 1.050 83 K CA 0.477 56.774 56.287 0.018 0.000 0.981 83 K CB -0.133 32.379 32.500 0.019 0.000 0.795 83 K HN 0.425 nan 8.250 nan 0.000 0.477 84 L N 0.651 121.886 121.223 0.020 0.000 2.127 84 L HA 0.029 4.368 4.340 -0.001 0.000 0.203 84 L C 2.403 179.310 176.870 0.062 0.000 1.080 84 L CA 0.868 55.728 54.840 0.033 0.000 0.768 84 L CB -0.298 41.763 42.059 0.004 0.000 0.924 84 L HN 0.093 nan 8.230 nan 0.000 0.444 85 K N 0.622 121.042 120.400 0.033 0.000 2.044 85 K HA -0.183 4.136 4.320 -0.001 0.000 0.210 85 K C -0.598 176.069 176.600 0.111 0.000 1.049 85 K CA 1.792 58.113 56.287 0.057 0.000 0.927 85 K CB -0.772 31.740 32.500 0.020 0.000 0.713 85 K HN 0.171 nan 8.250 nan 0.000 0.443 86 P HA -0.111 nan 4.420 nan 0.000 0.218 86 P C 1.358 178.712 177.300 0.091 0.000 1.149 86 P CA 0.969 64.113 63.100 0.073 0.000 0.817 86 P CB 0.024 31.750 31.700 0.044 0.000 0.785 87 V N -1.152 118.825 119.914 0.104 0.000 2.323 87 V HA -0.237 3.882 4.120 -0.001 0.000 0.244 87 V C 2.491 178.678 176.094 0.156 0.000 1.041 87 V CA 1.562 63.929 62.300 0.111 0.000 1.025 87 V CB -1.532 30.352 31.823 0.102 0.000 0.656 87 V HN -0.014 nan 8.190 nan 0.000 0.451 88 Y N 1.500 121.832 120.300 0.054 0.000 2.165 88 Y HA -0.264 4.285 4.550 -0.003 0.000 0.286 88 Y C 2.375 178.307 175.900 0.053 0.000 1.155 88 Y CA 2.092 60.227 58.100 0.058 0.000 1.164 88 Y CB -0.264 38.220 38.460 0.040 0.000 0.978 88 Y HN 0.288 nan 8.280 nan 0.000 0.513 89 D N -0.754 119.781 120.400 0.226 0.000 2.178 89 D HA -0.165 4.474 4.640 -0.001 0.000 0.201 89 D C 2.333 178.659 176.300 0.043 0.000 0.980 89 D CA 1.604 55.678 54.000 0.122 0.000 0.842 89 D CB -0.396 40.476 40.800 0.121 0.000 0.948 89 D HN 0.487 nan 8.370 nan 0.000 0.472 90 S N -0.751 114.979 115.700 0.051 0.000 2.527 90 S HA 0.041 4.510 4.470 -0.001 0.000 0.222 90 S C 0.966 175.598 174.600 0.052 0.000 0.985 90 S CA -0.161 58.066 58.200 0.045 0.000 0.921 90 S CB -0.089 63.141 63.200 0.051 0.000 0.772 90 S HN 0.077 nan 8.310 nan 0.000 0.529 91 L N 2.793 124.023 121.223 0.013 0.000 2.399 91 L HA 0.399 4.738 4.340 -0.001 0.000 0.265 91 L C 0.509 177.344 176.870 -0.059 0.000 1.089 91 L CA -1.017 53.835 54.840 0.021 0.000 0.802 91 L CB 0.526 42.577 42.059 -0.014 0.000 1.180 91 L HN 0.348 nan 8.230 nan 0.000 0.454 92 D N 0.900 121.272 120.400 -0.046 0.000 2.377 92 D HA 0.079 4.718 4.640 -0.001 0.000 0.245 92 D C 0.749 176.957 176.300 -0.153 0.000 1.196 92 D CA -0.124 53.823 54.000 -0.089 0.000 0.962 92 D CB 1.394 42.138 40.800 -0.094 0.000 1.127 92 D HN 0.573 nan 8.370 nan 0.000 0.471 93 A N 0.869 123.614 122.820 -0.125 0.000 1.908 93 A HA -0.120 4.199 4.320 -0.001 0.000 0.218 93 A C 2.384 179.870 177.584 -0.164 0.000 1.181 93 A CA 1.577 53.544 52.037 -0.118 0.000 0.627 93 A CB -0.906 18.073 19.000 -0.035 0.000 0.818 93 A HN 0.448 nan 8.150 nan 0.000 0.445 94 V N -0.055 119.702 119.914 -0.261 0.000 2.295 94 V HA -0.273 3.846 4.120 -0.001 0.000 0.246 94 V C 2.616 178.391 176.094 -0.532 0.000 1.049 94 V CA 2.271 64.247 62.300 -0.540 0.000 1.024 94 V CB -0.832 30.543 31.823 -0.747 0.000 0.648 94 V HN 0.528 nan 8.190 nan 0.000 0.447 95 R N -0.355 119.904 120.500 -0.403 0.000 2.120 95 R HA -0.122 4.217 4.340 -0.001 0.000 0.234 95 R C 2.528 178.694 176.300 -0.223 0.000 1.123 95 R CA 1.302 57.209 56.100 -0.320 0.000 0.975 95 R CB -0.342 29.851 30.300 -0.178 0.000 0.866 95 R HN 0.483 nan 8.270 nan 0.000 0.446 96 R N 0.226 120.589 120.500 -0.227 0.000 2.105 96 R HA -0.114 4.225 4.340 -0.001 0.000 0.239 96 R C 2.311 178.571 176.300 -0.067 0.000 1.135 96 R CA 1.438 57.395 56.100 -0.239 0.000 0.967 96 R CB -0.340 29.670 30.300 -0.483 0.000 0.861 96 R HN 0.212 nan 8.270 nan 0.000 0.442 97 A N 1.108 123.857 122.820 -0.118 0.000 1.933 97 A HA -0.106 4.213 4.320 -0.001 0.000 0.218 97 A C 2.354 179.855 177.584 -0.139 0.000 1.175 97 A CA 1.620 53.625 52.037 -0.053 0.000 0.628 97 A CB -0.583 18.469 19.000 0.086 0.000 0.814 97 A HN 0.401 nan 8.150 nan 0.000 0.444 98 A N -0.638 121.971 122.820 -0.351 0.000 1.933 98 A HA -0.033 4.286 4.320 -0.001 0.000 0.218 98 A C 2.119 179.532 177.584 -0.286 0.000 1.175 98 A CA 1.703 53.419 52.037 -0.534 0.000 0.628 98 A CB -0.530 17.620 19.000 -1.418 0.000 0.814 98 A HN 0.631 nan 8.150 nan 0.000 0.444 99 L N -0.230 120.958 121.223 -0.057 0.000 2.109 99 L HA -0.025 4.315 4.340 -0.001 0.000 0.207 99 L C 2.182 179.119 176.870 0.111 0.000 1.086 99 L CA 1.506 56.466 54.840 0.200 0.000 0.760 99 L CB -0.335 41.915 42.059 0.319 0.000 0.910 99 L HN 0.421 nan 8.230 nan 0.000 0.437 100 I N -0.277 120.356 120.570 0.105 0.000 2.226 100 I HA -0.299 3.870 4.170 -0.001 0.000 0.245 100 I C 2.362 178.519 176.117 0.067 0.000 1.100 100 I CA 1.276 62.624 61.300 0.081 0.000 1.374 100 I CB -0.594 37.444 38.000 0.063 0.000 1.057 100 I HN 0.438 nan 8.210 nan 0.000 0.413 101 N N 1.416 120.133 118.700 0.028 0.000 2.069 101 N HA -0.209 4.530 4.740 -0.001 0.000 0.191 101 N C 1.953 177.531 175.510 0.113 0.000 1.031 101 N CA 1.840 54.923 53.050 0.055 0.000 0.852 101 N CB -0.104 38.411 38.487 0.046 0.000 1.018 101 N HN 0.290 nan 8.380 nan 0.000 0.423 102 M N -0.087 119.534 119.600 0.035 0.000 2.117 102 M HA -0.124 4.356 4.480 -0.001 0.000 0.262 102 M C 2.233 178.482 176.300 -0.085 0.000 1.065 102 M CA 1.054 56.289 55.300 -0.108 0.000 1.114 102 M CB -0.198 32.196 32.600 -0.344 0.000 1.361 102 M HN -0.068 nan 8.290 nan 0.000 0.408 103 V N -0.163 119.735 119.914 -0.026 0.000 2.490 103 V HA -0.250 3.870 4.120 -0.001 0.000 0.250 103 V C 2.111 178.227 176.094 0.037 0.000 1.061 103 V CA 1.667 63.953 62.300 -0.022 0.000 1.064 103 V CB -0.770 31.045 31.823 -0.014 0.000 0.670 103 V HN 0.379 nan 8.190 nan 0.000 0.461 104 F N 0.570 120.503 119.950 -0.028 0.000 2.186 104 F HA -0.182 4.344 4.527 -0.002 0.000 0.299 104 F C 2.470 178.286 175.800 0.026 0.000 1.090 104 F CA 2.186 60.191 58.000 0.008 0.000 1.307 104 F CB -0.142 38.881 39.000 0.038 0.000 1.019 104 F HN 0.120 nan 8.300 nan 0.000 0.489 105 Q N -0.035 119.932 119.800 0.278 0.000 2.062 105 Q HA -0.120 4.220 4.340 -0.001 0.000 0.196 105 Q C 1.825 177.875 176.000 0.082 0.000 0.967 105 Q CA 1.811 57.746 55.803 0.219 0.000 0.832 105 Q CB 0.008 28.904 28.738 0.263 0.000 0.899 105 Q HN 0.581 nan 8.270 nan 0.000 0.442 106 M N -2.212 117.390 119.600 0.003 0.000 2.313 106 M HA 0.406 4.885 4.480 -0.001 0.000 0.273 106 M C 0.508 176.782 176.300 -0.044 0.000 1.049 106 M CA 0.376 55.661 55.300 -0.024 0.000 1.004 106 M CB 1.319 33.878 32.600 -0.068 0.000 1.461 106 M HN 0.087 nan 8.290 nan 0.000 0.514 107 G N 2.789 111.551 108.800 -0.062 0.000 2.755 107 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.686 107 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.686 107 G C 0.122 174.987 174.900 -0.059 0.000 1.427 107 G CA 0.152 45.213 45.100 -0.066 0.000 0.873 107 G HN 0.725 nan 8.290 nan 0.000 0.580 108 E N -0.417 119.751 120.200 -0.053 0.000 2.085 108 E HA -0.204 4.145 4.350 -0.001 0.000 0.194 108 E C 2.334 178.919 176.600 -0.026 0.000 0.994 108 E CA 2.512 58.885 56.400 -0.044 0.000 0.801 108 E CB -0.452 29.221 29.700 -0.045 0.000 0.743 108 E HN 0.754 nan 8.360 nan 0.000 0.453 109 T N -0.326 114.217 114.554 -0.018 0.000 2.708 109 T HA -0.089 4.260 4.350 -0.001 0.000 0.266 109 T C 2.012 176.730 174.700 0.030 0.000 1.037 109 T CA 1.160 63.261 62.100 0.003 0.000 1.146 109 T CB -0.992 67.875 68.868 -0.001 0.000 0.865 109 T HN 0.397 nan 8.240 nan 0.000 0.435 110 G N 1.329 110.146 108.800 0.028 0.000 2.433 110 G HA2 -0.162 3.797 3.960 -0.001 0.000 0.216 110 G HA3 -0.162 3.797 3.960 -0.001 0.000 0.216 110 G C 1.694 176.677 174.900 0.137 0.000 1.186 110 G CA 1.004 46.154 45.100 0.083 0.000 0.779 110 G HN 0.469 nan 8.290 nan 0.000 0.543 111 V N 1.582 121.473 119.914 -0.037 0.000 2.427 111 V HA -0.047 4.072 4.120 -0.001 0.000 0.248 111 V C 3.286 179.398 176.094 0.030 0.000 1.051 111 V CA 1.691 63.888 62.300 -0.173 0.000 1.048 111 V CB -0.823 30.846 31.823 -0.256 0.000 0.666 111 V HN 0.460 nan 8.190 nan 0.000 0.456 112 A N 0.786 123.630 122.820 0.040 0.000 2.076 112 A HA -0.094 4.225 4.320 -0.001 0.000 0.220 112 A C 2.223 179.870 177.584 0.104 0.000 1.160 112 A CA 1.680 53.751 52.037 0.056 0.000 0.653 112 A CB -0.880 18.136 19.000 0.026 0.000 0.801 112 A HN 0.568 nan 8.150 nan 0.000 0.455 113 G N -2.374 106.527 108.800 0.168 0.000 2.920 113 G HA2 0.156 4.115 3.960 -0.001 0.000 0.208 113 G HA3 0.156 4.115 3.960 -0.001 0.000 0.208 113 G C 0.349 175.317 174.900 0.113 0.000 1.159 113 G CA -0.039 45.140 45.100 0.132 0.000 0.784 113 G HN 0.373 nan 8.290 nan 0.000 0.535 114 F N 1.896 121.827 119.950 -0.031 0.000 2.954 114 F HA 0.242 4.767 4.527 -0.002 0.000 0.300 114 F C 2.012 177.792 175.800 -0.033 0.000 1.206 114 F CA -0.392 57.589 58.000 -0.032 0.000 1.345 114 F CB -0.209 38.756 39.000 -0.058 0.000 1.206 114 F HN -0.062 nan 8.300 nan 0.000 0.537 115 T N -0.368 114.238 114.554 0.086 0.000 2.624 115 T HA -0.276 4.073 4.350 -0.001 0.000 0.268 115 T C 2.064 176.779 174.700 0.026 0.000 1.041 115 T CA 1.949 64.075 62.100 0.044 0.000 1.159 115 T CB -0.109 68.766 68.868 0.011 0.000 0.863 115 T HN 0.353 nan 8.240 nan 0.000 0.434 116 N N 0.996 119.700 118.700 0.007 0.000 2.104 116 N HA -0.058 4.681 4.740 -0.001 0.000 0.190 116 N C 2.202 177.715 175.510 0.005 0.000 1.024 116 N CA 1.285 54.332 53.050 -0.005 0.000 0.853 116 N CB -0.558 37.916 38.487 -0.021 0.000 1.008 116 N HN 0.308 nan 8.380 nan 0.000 0.424 117 S N 1.283 117.007 115.700 0.041 0.000 2.383 117 S HA 0.069 4.538 4.470 -0.001 0.000 0.227 117 S C 2.207 176.799 174.600 -0.013 0.000 1.026 117 S CA 0.475 58.696 58.200 0.033 0.000 0.981 117 S CB -0.199 63.070 63.200 0.115 0.000 0.818 117 S HN 0.227 nan 8.310 nan 0.000 0.472 118 L N 1.148 122.382 121.223 0.018 0.000 2.046 118 L HA -0.109 4.230 4.340 -0.001 0.000 0.208 118 L C 2.738 179.596 176.870 -0.020 0.000 1.077 118 L CA 1.304 56.141 54.840 -0.006 0.000 0.747 118 L CB -0.485 41.589 42.059 0.026 0.000 0.896 118 L HN 0.250 nan 8.230 nan 0.000 0.432 119 R N 0.815 121.305 120.500 -0.017 0.000 2.073 119 R HA -0.198 4.141 4.340 -0.001 0.000 0.234 119 R C 2.312 178.574 176.300 -0.064 0.000 1.134 119 R CA 1.649 57.729 56.100 -0.033 0.000 0.952 119 R CB -0.029 30.254 30.300 -0.028 0.000 0.850 119 R HN 0.269 nan 8.270 nan 0.000 0.433 120 K N 0.209 120.568 120.400 -0.068 0.000 2.097 120 K HA -0.106 4.213 4.320 -0.001 0.000 0.206 120 K C 2.122 178.629 176.600 -0.154 0.000 1.049 120 K CA 1.339 57.563 56.287 -0.106 0.000 0.933 120 K CB -0.088 32.364 32.500 -0.079 0.000 0.717 120 K HN 0.196 nan 8.250 nan 0.000 0.442 121 L N 0.614 121.776 121.223 -0.102 0.000 2.017 121 L HA -0.229 4.110 4.340 -0.001 0.000 0.208 121 L C 2.712 179.529 176.870 -0.088 0.000 1.073 121 L CA 1.296 56.106 54.840 -0.050 0.000 0.745 121 L CB -0.372 41.670 42.059 -0.029 0.000 0.894 121 L HN 0.262 nan 8.230 nan 0.000 0.432 122 Q N -0.061 119.702 119.800 -0.062 0.000 2.096 122 Q HA -0.275 4.065 4.340 -0.001 0.000 0.204 122 Q C 2.158 178.083 176.000 -0.125 0.000 0.982 122 Q CA 1.736 57.507 55.803 -0.053 0.000 0.850 122 Q CB 0.042 28.760 28.738 -0.033 0.000 0.901 122 Q HN 0.510 nan 8.270 nan 0.000 0.422 123 Q N -0.227 119.468 119.800 -0.176 0.000 2.436 123 Q HA -0.043 4.297 4.340 -0.001 0.000 0.209 123 Q C -0.277 175.499 176.000 -0.374 0.000 0.965 123 Q CA 0.590 56.264 55.803 -0.214 0.000 0.910 123 Q CB 0.348 28.979 28.738 -0.178 0.000 0.980 123 Q HN 0.211 nan 8.270 nan 0.000 0.491 124 K N -0.081 119.928 120.400 -0.651 0.000 3.251 124 K HA -0.178 4.141 4.320 -0.001 0.000 0.282 124 K C -0.692 175.094 176.600 -1.356 0.000 1.201 124 K CA 0.435 55.886 56.287 -1.394 0.000 0.827 124 K CB -1.402 30.591 32.500 -0.845 0.000 1.286 124 K HN 0.209 nan 8.250 nan 0.000 0.503 125 R N 0.357 120.370 120.500 -0.812 0.000 3.436 125 R HA 0.125 4.464 4.340 -0.001 0.000 0.247 125 R C 0.776 176.922 176.300 -0.257 0.000 1.434 125 R CA -0.362 55.469 56.100 -0.448 0.000 1.543 125 R CB -0.245 29.909 30.300 -0.243 0.000 1.289 125 R HN 0.266 nan 8.270 nan 0.000 0.664 126 W N 0.542 121.840 121.300 -0.004 0.000 2.317 126 W HA -0.238 4.422 4.660 0.000 0.000 0.318 126 W C 1.184 177.710 176.519 0.011 0.000 1.227 126 W CA 0.834 58.184 57.345 0.009 0.000 1.269 126 W CB -0.089 29.387 29.460 0.028 0.000 1.155 126 W HN 0.398 nan 8.180 nan 0.000 0.484 127 D N -0.097 120.433 120.400 0.216 0.000 2.117 127 D HA -0.143 4.496 4.640 -0.001 0.000 0.198 127 D C 1.838 178.181 176.300 0.073 0.000 0.982 127 D CA 1.538 55.615 54.000 0.129 0.000 0.828 127 D CB -0.258 40.596 40.800 0.090 0.000 0.967 127 D HN 0.243 nan 8.370 nan 0.000 0.464 128 E N 0.413 120.634 120.200 0.035 0.000 2.106 128 E HA -0.120 4.230 4.350 -0.001 0.000 0.192 128 E C 2.081 178.689 176.600 0.013 0.000 0.984 128 E CA 0.958 57.362 56.400 0.006 0.000 0.806 128 E CB -0.089 29.595 29.700 -0.026 0.000 0.750 128 E HN 0.232 nan 8.360 nan 0.000 0.458 129 A N 1.622 124.457 122.820 0.024 0.000 1.902 129 A HA -0.117 4.202 4.320 -0.001 0.000 0.217 129 A C 2.430 180.046 177.584 0.053 0.000 1.181 129 A CA 1.658 53.707 52.037 0.020 0.000 0.623 129 A CB -0.747 18.264 19.000 0.018 0.000 0.818 129 A HN 0.292 nan 8.150 nan 0.000 0.443 130 A N -0.580 122.297 122.820 0.095 0.000 1.908 130 A HA -0.049 4.270 4.320 -0.001 0.000 0.218 130 A C 2.243 179.855 177.584 0.047 0.000 1.181 130 A CA 1.893 53.995 52.037 0.108 0.000 0.627 130 A CB -0.996 18.076 19.000 0.120 0.000 0.818 130 A HN 0.404 nan 8.150 nan 0.000 0.445 131 V N 1.072 120.998 119.914 0.021 0.000 2.343 131 V HA -0.262 3.857 4.120 -0.001 0.000 0.247 131 V C 2.508 178.587 176.094 -0.025 0.000 1.051 131 V CA 2.174 64.461 62.300 -0.022 0.000 1.036 131 V CB -0.877 30.938 31.823 -0.014 0.000 0.654 131 V HN 0.758 nan 8.190 nan 0.000 0.451 132 N N 0.080 118.784 118.700 0.007 0.000 2.142 132 N HA -0.104 4.635 4.740 -0.001 0.000 0.186 132 N C 1.931 177.483 175.510 0.070 0.000 1.023 132 N CA 1.244 54.304 53.050 0.016 0.000 0.852 132 N CB -0.046 38.452 38.487 0.017 0.000 0.998 132 N HN 0.418 nan 8.380 nan 0.000 0.424 133 L N 0.914 122.221 121.223 0.140 0.000 2.127 133 L HA -0.132 4.207 4.340 -0.001 0.000 0.211 133 L C 2.449 179.502 176.870 0.305 0.000 1.089 133 L CA 1.182 56.226 54.840 0.340 0.000 0.757 133 L CB -0.356 41.938 42.059 0.393 0.000 0.899 133 L HN 0.196 nan 8.230 nan 0.000 0.434 134 A N -0.544 122.276 122.820 0.001 0.000 2.119 134 A HA -0.099 4.220 4.320 -0.001 0.000 0.217 134 A C 1.269 178.695 177.584 -0.262 0.000 1.153 134 A CA 0.714 52.497 52.037 -0.423 0.000 0.692 134 A CB -0.221 18.304 19.000 -0.791 0.000 0.799 134 A HN 0.278 nan 8.150 nan 0.000 0.458 135 K N 1.792 122.155 120.400 -0.061 0.000 2.518 135 K HA 0.253 4.572 4.320 -0.001 0.000 0.244 135 K C -0.643 175.983 176.600 0.044 0.000 1.232 135 K CA 0.202 56.480 56.287 -0.016 0.000 1.189 135 K CB -0.133 32.348 32.500 -0.032 0.000 1.737 135 K HN 0.486 nan 8.250 nan 0.000 0.333 136 S N -1.052 114.737 115.700 0.150 0.000 2.570 136 S HA 0.283 4.753 4.470 -0.001 0.000 0.270 136 S C 0.543 175.305 174.600 0.270 0.000 1.149 136 S CA -1.160 57.159 58.200 0.198 0.000 0.837 136 S CB 2.101 65.541 63.200 0.400 0.000 1.124 136 S HN 0.466 nan 8.310 nan 0.000 0.465 137 R N -0.165 120.472 120.500 0.228 0.000 2.096 137 R HA -0.122 4.217 4.340 -0.001 0.000 0.235 137 R C 1.825 178.311 176.300 0.309 0.000 1.127 137 R CA 1.979 58.210 56.100 0.218 0.000 0.968 137 R CB -0.466 29.938 30.300 0.173 0.000 0.861 137 R HN 0.809 nan 8.270 nan 0.000 0.440 138 W N 0.746 122.177 121.300 0.219 0.000 2.318 138 W HA -0.315 4.345 4.660 -0.000 0.000 0.313 138 W C 1.869 178.518 176.519 0.217 0.000 1.221 138 W CA 1.965 59.451 57.345 0.235 0.000 1.266 138 W CB -0.935 28.734 29.460 0.348 0.000 1.150 138 W HN 0.203 nan 8.180 nan 0.000 0.496 139 Y N 1.532 121.855 120.300 0.037 0.000 2.163 139 Y HA -0.220 4.329 4.550 -0.001 0.000 0.288 139 Y C 2.180 178.004 175.900 -0.127 0.000 1.136 139 Y CA 2.736 60.691 58.100 -0.242 0.000 1.147 139 Y CB -1.008 37.399 38.460 -0.087 0.000 0.987 139 Y HN 0.012 nan 8.280 nan 0.000 0.509 140 N N -0.622 118.120 118.700 0.071 0.000 2.244 140 N HA -0.167 4.573 4.740 -0.001 0.000 0.183 140 N C 1.642 177.100 175.510 -0.087 0.000 1.016 140 N CA 1.231 54.266 53.050 -0.026 0.000 0.866 140 N CB -0.054 38.491 38.487 0.097 0.000 0.980 140 N HN 0.342 nan 8.380 nan 0.000 0.430 141 Q N -0.517 119.264 119.800 -0.032 0.000 2.163 141 Q HA 0.061 4.400 4.340 -0.001 0.000 0.198 141 Q C 0.473 176.426 176.000 -0.078 0.000 0.954 141 Q CA 1.066 56.855 55.803 -0.023 0.000 0.851 141 Q CB 0.034 28.805 28.738 0.054 0.000 0.928 141 Q HN 0.429 nan 8.270 nan 0.000 0.459 142 T N -1.964 112.503 114.554 -0.146 0.000 3.504 142 T HA 0.285 4.635 4.350 -0.001 0.000 0.286 142 T C -2.285 172.202 174.700 -0.353 0.000 1.530 142 T CA -1.517 60.478 62.100 -0.175 0.000 1.652 142 T CB 1.299 70.131 68.868 -0.061 0.000 0.895 142 T HN -0.089 nan 8.240 nan 0.000 0.674 143 P HA -0.103 nan 4.420 nan 0.000 0.216 143 P C 1.180 178.229 177.300 -0.418 0.000 1.150 143 P CA 1.120 63.825 63.100 -0.659 0.000 0.837 143 P CB 0.215 31.540 31.700 -0.625 0.000 0.786 144 N N -0.185 118.359 118.700 -0.260 0.000 2.106 144 N HA -0.130 4.609 4.740 -0.001 0.000 0.188 144 N C 2.007 177.421 175.510 -0.160 0.000 1.029 144 N CA 0.925 53.867 53.050 -0.180 0.000 0.848 144 N CB -0.823 37.587 38.487 -0.128 0.000 1.007 144 N HN 0.169 nan 8.380 nan 0.000 0.423 145 R N 0.895 121.312 120.500 -0.138 0.000 2.075 145 R HA 0.018 4.357 4.340 -0.001 0.000 0.232 145 R C 1.954 178.197 176.300 -0.095 0.000 1.126 145 R CA 1.265 57.328 56.100 -0.062 0.000 0.963 145 R CB -0.231 30.086 30.300 0.029 0.000 0.858 145 R HN 0.174 nan 8.270 nan 0.000 0.435 146 A N 1.579 124.196 122.820 -0.339 0.000 1.908 146 A HA -0.197 4.123 4.320 -0.001 0.000 0.218 146 A C 2.026 179.477 177.584 -0.220 0.000 1.181 146 A CA 1.682 53.319 52.037 -0.667 0.000 0.627 146 A CB -0.371 17.821 19.000 -1.346 0.000 0.818 146 A HN 0.349 nan 8.150 nan 0.000 0.445 147 K N -0.681 119.640 120.400 -0.132 0.000 2.063 147 K HA -0.160 4.159 4.320 -0.001 0.000 0.208 147 K C 2.311 178.910 176.600 -0.001 0.000 1.048 147 K CA 1.553 57.842 56.287 0.003 0.000 0.928 147 K CB -0.229 32.262 32.500 -0.015 0.000 0.713 147 K HN 0.413 nan 8.250 nan 0.000 0.442 148 R N 0.504 120.966 120.500 -0.063 0.000 2.081 148 R HA -0.102 4.238 4.340 -0.001 0.000 0.235 148 R C 2.344 178.690 176.300 0.076 0.000 1.131 148 R CA 1.256 57.291 56.100 -0.108 0.000 0.960 148 R CB -0.406 29.680 30.300 -0.356 0.000 0.856 148 R HN 0.025 nan 8.270 nan 0.000 0.436 149 V N 1.258 121.281 119.914 0.181 0.000 2.358 149 V HA -0.213 3.906 4.120 -0.001 0.000 0.246 149 V C 2.233 178.468 176.094 0.234 0.000 1.047 149 V CA 1.593 64.032 62.300 0.233 0.000 1.035 149 V CB -0.346 31.738 31.823 0.434 0.000 0.658 149 V HN 0.259 nan 8.190 nan 0.000 0.452 150 I N 0.009 120.780 120.570 0.335 0.000 2.226 150 I HA -0.236 3.934 4.170 -0.001 0.000 0.245 150 I C 2.524 178.788 176.117 0.244 0.000 1.100 150 I CA 1.808 63.342 61.300 0.389 0.000 1.374 150 I CB -0.575 37.600 38.000 0.292 0.000 1.057 150 I HN 0.289 nan 8.210 nan 0.000 0.413 151 T N -0.142 114.490 114.554 0.129 0.000 2.833 151 T HA -0.154 4.196 4.350 -0.001 0.000 0.269 151 T C 1.891 176.601 174.700 0.017 0.000 1.054 151 T CA 1.878 64.018 62.100 0.067 0.000 1.135 151 T CB -0.282 68.603 68.868 0.028 0.000 0.869 151 T HN 0.377 nan 8.240 nan 0.000 0.466 152 T N 1.589 116.139 114.554 -0.005 0.000 2.746 152 T HA -0.032 4.318 4.350 -0.001 0.000 0.267 152 T C 1.524 176.086 174.700 -0.230 0.000 1.039 152 T CA 0.996 63.000 62.100 -0.161 0.000 1.142 152 T CB -0.436 68.307 68.868 -0.208 0.000 0.866 152 T HN 0.271 nan 8.240 nan 0.000 0.444 153 F N 1.224 121.117 119.950 -0.095 0.000 2.234 153 F HA 0.116 4.642 4.527 -0.001 0.000 0.299 153 F C 2.542 178.200 175.800 -0.237 0.000 1.087 153 F CA 0.532 58.443 58.000 -0.148 0.000 1.340 153 F CB -0.368 38.655 39.000 0.039 0.000 1.031 153 F HN -0.022 nan 8.300 nan 0.000 0.500 154 R N -0.177 120.390 120.500 0.112 0.000 2.075 154 R HA -0.136 4.204 4.340 -0.001 0.000 0.232 154 R C 2.169 178.385 176.300 -0.141 0.000 1.126 154 R CA 2.031 58.162 56.100 0.052 0.000 0.963 154 R CB -0.368 29.993 30.300 0.102 0.000 0.858 154 R HN 0.403 nan 8.270 nan 0.000 0.435 155 T N -4.517 109.933 114.554 -0.173 0.000 3.037 155 T HA 0.171 4.521 4.350 -0.001 0.000 0.252 155 T C 1.319 175.832 174.700 -0.312 0.000 1.073 155 T CA 0.590 62.571 62.100 -0.198 0.000 1.091 155 T CB 0.640 69.441 68.868 -0.112 0.000 0.935 155 T HN 0.379 nan 8.240 nan 0.000 0.488 156 G N 1.835 110.386 108.800 -0.415 0.000 2.153 156 G HA2 -0.232 3.728 3.960 -0.001 0.000 0.252 156 G HA3 -0.232 3.728 3.960 -0.001 0.000 0.252 156 G C 0.248 174.913 174.900 -0.392 0.000 0.994 156 G CA 0.803 45.632 45.100 -0.452 0.000 0.698 156 G HN 1.230 nan 8.290 nan 0.000 0.521 157 T N -4.634 109.715 114.554 -0.343 0.000 2.926 157 T HA 0.584 4.933 4.350 -0.001 0.000 0.289 157 T C 0.422 174.933 174.700 -0.314 0.000 1.054 157 T CA -0.514 61.418 62.100 -0.281 0.000 1.015 157 T CB 1.445 70.256 68.868 -0.094 0.000 1.167 157 T HN 0.260 nan 8.240 nan 0.000 0.526 158 W N 0.187 121.486 121.300 -0.000 0.000 3.330 158 W HA 0.226 4.886 4.660 -0.001 0.000 0.348 158 W C 0.944 177.526 176.519 0.105 0.000 1.205 158 W CA -0.575 56.805 57.345 0.057 0.000 1.841 158 W CB 0.052 29.524 29.460 0.020 0.000 1.084 158 W HN 0.743 nan 8.180 nan 0.000 0.665 159 D N 0.981 121.509 120.400 0.213 0.000 2.170 159 D HA -0.268 4.371 4.640 -0.001 0.000 0.193 159 D C 2.212 178.583 176.300 0.119 0.000 1.004 159 D CA 2.018 56.101 54.000 0.138 0.000 0.860 159 D CB -0.665 40.172 40.800 0.061 0.000 0.931 159 D HN 0.205 nan 8.370 nan 0.000 0.448 160 A N -0.547 122.338 122.820 0.108 0.000 2.067 160 A HA -0.154 4.165 4.320 -0.001 0.000 0.219 160 A C 1.533 179.011 177.584 -0.176 0.000 1.158 160 A CA 0.912 52.914 52.037 -0.058 0.000 0.661 160 A CB -0.616 18.308 19.000 -0.127 0.000 0.801 160 A HN 0.302 nan 8.150 nan 0.000 0.452 161 Y N -0.128 120.243 120.300 0.119 0.000 2.462 161 Y HA 0.198 4.747 4.550 -0.001 0.000 0.261 161 Y C 1.009 176.940 175.900 0.052 0.000 1.146 161 Y CA 0.067 58.225 58.100 0.097 0.000 1.283 161 Y CB 0.210 38.755 38.460 0.142 0.000 1.090 161 Y HN 0.172 nan 8.280 nan 0.000 0.526 162 K N 0.000 120.498 120.400 0.164 0.000 2.780 162 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 162 K CA 0.000 56.343 56.287 0.093 0.000 0.838 162 K CB 0.000 32.554 32.500 0.091 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543