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 240l_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTAGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM 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 0.000 175.764 176.300 -0.894 0.000 1.140 1 M CA 0.000 54.773 55.300 -0.878 0.000 0.988 1 M CB 0.000 31.684 32.600 -1.526 0.000 1.302 2 N N 2.155 120.421 118.700 -0.724 0.000 3.039 2 N HA 0.499 5.238 4.740 -0.001 0.000 0.257 2 N C -0.061 175.292 175.510 -0.262 0.000 1.497 2 N CA -0.739 52.107 53.050 -0.340 0.000 0.861 2 N CB 0.298 38.750 38.487 -0.058 0.000 1.479 2 N HN 0.585 nan 8.380 nan 0.000 0.547 3 I N -0.300 120.224 120.570 -0.076 0.000 2.194 3 I HA -0.068 4.101 4.170 -0.001 0.000 0.246 3 I C 1.160 177.111 176.117 -0.277 0.000 1.093 3 I CA 1.501 62.692 61.300 -0.182 0.000 1.355 3 I CB -0.522 37.327 38.000 -0.252 0.000 1.046 3 I HN 0.602 nan 8.210 nan 0.000 0.413 4 F N 0.954 120.836 119.950 -0.114 0.000 2.102 4 F HA -0.169 4.357 4.527 -0.001 0.000 0.298 4 F C 2.526 178.368 175.800 0.070 0.000 1.105 4 F CA 1.901 59.881 58.000 -0.034 0.000 1.239 4 F CB -0.798 38.157 39.000 -0.075 0.000 0.991 4 F HN 0.113 nan 8.300 nan 0.000 0.474 5 E N -0.191 120.072 120.200 0.106 0.000 2.106 5 E HA -0.243 4.106 4.350 -0.001 0.000 0.192 5 E C 2.197 178.741 176.600 -0.094 0.000 0.984 5 E CA 1.192 57.586 56.400 -0.011 0.000 0.806 5 E CB -0.275 29.345 29.700 -0.134 0.000 0.750 5 E HN 0.434 nan 8.360 nan 0.000 0.458 6 M N 0.718 120.183 119.600 -0.225 0.000 2.067 6 M HA -0.178 4.301 4.480 -0.001 0.000 0.260 6 M C 2.134 178.344 176.300 -0.150 0.000 1.069 6 M CA 1.524 56.611 55.300 -0.355 0.000 1.117 6 M CB -0.006 32.336 32.600 -0.430 0.000 1.334 6 M HN 0.121 nan 8.290 nan 0.000 0.407 7 L N -0.214 120.948 121.223 -0.102 0.000 2.131 7 L HA -0.200 4.139 4.340 -0.001 0.000 0.210 7 L C 2.616 179.431 176.870 -0.092 0.000 1.092 7 L CA 1.067 55.842 54.840 -0.108 0.000 0.759 7 L CB -0.603 41.325 42.059 -0.218 0.000 0.903 7 L HN 0.338 nan 8.230 nan 0.000 0.435 8 R N 0.780 121.262 120.500 -0.031 0.000 2.120 8 R HA -0.133 4.206 4.340 -0.001 0.000 0.234 8 R C 1.985 178.251 176.300 -0.057 0.000 1.123 8 R CA 1.566 57.593 56.100 -0.121 0.000 0.975 8 R CB -0.446 29.834 30.300 -0.034 0.000 0.866 8 R HN 0.293 nan 8.270 nan 0.000 0.446 9 I N 0.237 120.813 120.570 0.010 0.000 2.286 9 I HA -0.203 3.966 4.170 -0.001 0.000 0.245 9 I C 1.386 177.549 176.117 0.076 0.000 1.104 9 I CA 1.364 62.702 61.300 0.064 0.000 1.397 9 I CB -0.240 37.860 38.000 0.167 0.000 1.072 9 I HN 0.169 nan 8.210 nan 0.000 0.417 10 D N 0.425 120.887 120.400 0.104 0.000 2.149 10 D HA -0.121 4.518 4.640 -0.001 0.000 0.201 10 D C 2.063 178.405 176.300 0.070 0.000 0.972 10 D CA 1.056 55.123 54.000 0.112 0.000 0.835 10 D CB -0.008 40.889 40.800 0.161 0.000 0.966 10 D HN 0.328 nan 8.370 nan 0.000 0.476 11 E N 0.048 120.264 120.200 0.026 0.000 2.307 11 E HA 0.214 4.563 4.350 -0.001 0.000 0.195 11 E C 1.366 177.968 176.600 0.002 0.000 0.975 11 E CA 0.480 56.911 56.400 0.051 0.000 0.878 11 E CB 0.687 30.419 29.700 0.053 0.000 0.845 11 E HN 0.189 nan 8.360 nan 0.000 0.488 12 G N 1.554 110.321 108.800 -0.054 0.000 2.782 12 G HA2 -0.204 3.755 3.960 -0.001 0.000 0.228 12 G HA3 -0.204 3.755 3.960 -0.001 0.000 0.228 12 G C -0.983 173.852 174.900 -0.108 0.000 1.372 12 G CA -0.137 44.913 45.100 -0.083 0.000 0.862 12 G HN 0.186 nan 8.290 nan 0.000 0.547 13 L N -0.264 120.892 121.223 -0.112 0.000 2.439 13 L HA 0.874 5.213 4.340 -0.001 0.000 0.270 13 L C -0.181 176.631 176.870 -0.097 0.000 0.972 13 L CA -0.681 54.106 54.840 -0.088 0.000 0.836 13 L CB 1.772 43.786 42.059 -0.076 0.000 1.255 13 L HN 0.805 nan 8.230 nan 0.000 0.404 14 R N 5.382 125.843 120.500 -0.064 0.000 2.532 14 R HA 0.496 4.835 4.340 -0.001 0.000 0.297 14 R C -0.070 176.271 176.300 0.068 0.000 0.984 14 R CA -0.708 55.350 56.100 -0.070 0.000 0.884 14 R CB 1.880 31.994 30.300 -0.310 0.000 1.182 14 R HN 0.714 nan 8.270 nan 0.000 0.442 15 L N 1.757 123.008 121.223 0.047 0.000 2.627 15 L HA 0.164 4.503 4.340 -0.001 0.000 0.232 15 L C 0.340 177.261 176.870 0.085 0.000 1.150 15 L CA 0.314 55.192 54.840 0.064 0.000 0.917 15 L CB -0.379 41.701 42.059 0.034 0.000 1.104 15 L HN 0.345 nan 8.230 nan 0.000 0.445 16 K N 0.435 120.911 120.400 0.127 0.000 2.443 16 K HA 0.464 4.784 4.320 -0.001 0.000 0.251 16 K C -0.554 176.183 176.600 0.228 0.000 0.972 16 K CA -0.617 55.751 56.287 0.136 0.000 0.833 16 K CB 1.467 34.032 32.500 0.107 0.000 1.317 16 K HN -0.117 nan 8.250 nan 0.000 0.441 17 I N 4.491 125.158 120.570 0.161 0.000 2.752 17 I HA 0.044 4.213 4.170 -0.001 0.000 0.289 17 I C -0.251 176.033 176.117 0.278 0.000 1.197 17 I CA 0.399 61.797 61.300 0.162 0.000 1.432 17 I CB -0.120 37.916 38.000 0.059 0.000 1.359 17 I HN 0.626 nan 8.210 nan 0.000 0.571 18 Y N 4.466 124.872 120.300 0.177 0.000 2.669 18 Y HA 0.646 5.196 4.550 -0.001 0.000 0.335 18 Y C -1.085 174.912 175.900 0.160 0.000 1.116 18 Y CA -1.641 56.551 58.100 0.153 0.000 1.081 18 Y CB 0.879 39.393 38.460 0.089 0.000 1.297 18 Y HN 0.244 nan 8.280 nan 0.000 0.484 19 K N 2.107 122.611 120.400 0.173 0.000 2.185 19 K HA 0.211 4.530 4.320 -0.001 0.000 0.269 19 K C -0.858 175.787 176.600 0.075 0.000 0.987 19 K CA -0.793 55.471 56.287 -0.037 0.000 0.865 19 K CB 1.158 33.591 32.500 -0.113 0.000 1.090 19 K HN 0.864 nan 8.250 nan 0.000 0.450 20 D N 0.661 121.038 120.400 -0.039 0.000 2.376 20 D HA -0.076 4.563 4.640 -0.001 0.000 0.268 20 D C 1.163 177.476 176.300 0.022 0.000 1.252 20 D CA -0.101 53.943 54.000 0.074 0.000 1.041 20 D CB -0.059 40.779 40.800 0.063 0.000 1.109 20 D HN 0.554 nan 8.370 nan 0.000 0.552 21 T N -3.206 111.370 114.554 0.037 0.000 2.962 21 T HA -0.110 4.239 4.350 -0.001 0.000 0.270 21 T C 1.035 175.683 174.700 -0.086 0.000 1.088 21 T CA 0.829 62.926 62.100 -0.004 0.000 1.127 21 T CB -0.238 68.649 68.868 0.031 0.000 0.883 21 T HN 0.410 nan 8.240 nan 0.000 0.493 22 E N 0.937 121.031 120.200 -0.176 0.000 2.479 22 E HA 0.258 4.607 4.350 -0.001 0.000 0.193 22 E C 1.557 177.781 176.600 -0.626 0.000 1.049 22 E CA 0.494 56.662 56.400 -0.386 0.000 0.870 22 E CB 0.152 29.557 29.700 -0.491 0.000 0.944 22 E HN 0.729 nan 8.360 nan 0.000 0.492 23 G N 1.313 109.854 108.800 -0.431 0.000 2.132 23 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.234 23 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.234 23 G C -0.304 174.342 174.900 -0.424 0.000 0.989 23 G CA -0.049 44.821 45.100 -0.383 0.000 0.676 23 G HN 0.138 nan 8.290 nan 0.000 0.522 24 Y N -0.408 119.781 120.300 -0.185 0.000 2.352 24 Y HA 0.628 5.177 4.550 -0.001 0.000 0.326 24 Y C 0.747 176.492 175.900 -0.260 0.000 1.166 24 Y CA -2.066 55.901 58.100 -0.221 0.000 1.182 24 Y CB 0.463 38.855 38.460 -0.113 0.000 1.216 24 Y HN 0.156 nan 8.280 nan 0.000 0.474 25 Y N 1.446 121.799 120.300 0.088 0.000 2.544 25 Y HA 0.245 4.794 4.550 -0.001 0.000 0.330 25 Y C 0.648 176.469 175.900 -0.132 0.000 1.136 25 Y CA 0.214 58.288 58.100 -0.044 0.000 1.417 25 Y CB 0.131 38.582 38.460 -0.015 0.000 1.229 25 Y HN 0.511 nan 8.280 nan 0.000 0.532 26 T N 1.832 116.292 114.554 -0.158 0.000 2.883 26 T HA 0.907 5.256 4.350 -0.001 0.000 0.296 26 T C -0.963 173.523 174.700 -0.358 0.000 1.117 26 T CA -0.769 61.133 62.100 -0.331 0.000 1.006 26 T CB 1.951 70.427 68.868 -0.653 0.000 1.191 26 T HN 0.654 nan 8.240 nan 0.000 0.508 27 A N -0.123 122.665 122.820 -0.053 0.000 2.594 27 A HA 0.951 5.270 4.320 -0.001 0.000 0.291 27 A C 0.522 178.289 177.584 0.304 0.000 1.105 27 A CA 0.113 52.255 52.037 0.174 0.000 0.694 27 A CB 1.001 20.088 19.000 0.144 0.000 1.291 27 A HN 1.847 nan 8.150 nan 0.000 0.410 28 G N -0.306 108.679 108.800 0.310 0.000 2.561 28 G HA2 -0.191 3.768 3.960 -0.001 0.000 0.289 28 G HA3 -0.191 3.768 3.960 -0.001 0.000 0.289 28 G C 0.088 175.111 174.900 0.204 0.000 1.169 28 G CA 0.427 45.651 45.100 0.208 0.000 0.980 28 G HN 1.434 nan 8.290 nan 0.000 0.550 29 I N 2.802 123.450 120.570 0.129 0.000 2.325 29 I HA 0.464 4.634 4.170 -0.001 0.000 0.285 29 I C 1.446 177.702 176.117 0.230 0.000 1.128 29 I CA 0.865 62.162 61.300 -0.005 0.000 1.261 29 I CB 0.079 37.772 38.000 -0.511 0.000 1.529 29 I HN 1.772 nan 8.210 nan 0.000 0.557 30 G N 2.574 111.580 108.800 0.344 0.000 2.160 30 G HA2 -0.347 3.612 3.960 -0.001 0.000 0.251 30 G HA3 -0.347 3.612 3.960 -0.001 0.000 0.251 30 G C 0.191 175.254 174.900 0.271 0.000 1.008 30 G CA -0.016 45.317 45.100 0.388 0.000 0.724 30 G HN 0.726 nan 8.290 nan 0.000 0.514 31 H N -0.207 118.959 119.070 0.160 0.000 3.004 31 H HA 0.511 5.066 4.556 -0.001 0.000 0.267 31 H C 0.744 176.067 175.328 -0.009 0.000 1.165 31 H CA -0.768 55.315 56.048 0.059 0.000 1.450 31 H CB 0.333 30.151 29.762 0.092 0.000 1.488 31 H HN 0.372 nan 8.280 nan 0.000 0.478 32 L N 5.619 126.600 121.223 -0.403 0.000 2.513 32 L HA 0.036 4.376 4.340 -0.001 0.000 0.272 32 L C -0.172 176.530 176.870 -0.281 0.000 1.187 32 L CA 0.551 55.228 54.840 -0.271 0.000 0.895 32 L CB 0.230 42.149 42.059 -0.232 0.000 1.147 32 L HN 0.865 nan 8.230 nan 0.000 0.483 33 L N 3.072 124.244 121.223 -0.086 0.000 2.269 33 L HA 0.269 4.608 4.340 -0.001 0.000 0.200 33 L C 0.791 177.643 176.870 -0.030 0.000 1.069 33 L CA 0.693 55.528 54.840 -0.010 0.000 0.804 33 L CB -0.014 42.084 42.059 0.066 0.000 0.987 33 L HN 0.796 nan 8.230 nan 0.000 0.468 34 T N -1.756 112.785 114.554 -0.021 0.000 2.893 34 T HA 0.202 4.551 4.350 -0.001 0.000 0.337 34 T C -0.456 174.175 174.700 -0.116 0.000 1.587 34 T CA -0.634 61.435 62.100 -0.051 0.000 1.066 34 T CB 1.522 70.403 68.868 0.021 0.000 1.414 34 T HN -0.008 nan 8.240 nan 0.000 0.488 35 K N 1.113 121.361 120.400 -0.254 0.000 2.404 35 K HA 0.193 4.512 4.320 -0.001 0.000 0.194 35 K C 0.939 177.483 176.600 -0.093 0.000 1.023 35 K CA -0.047 55.953 56.287 -0.479 0.000 1.094 35 K CB 0.356 32.438 32.500 -0.697 0.000 0.841 35 K HN 0.501 nan 8.250 nan 0.000 0.523 36 S N 1.576 117.278 115.700 0.004 0.000 2.580 36 S HA 0.142 4.612 4.470 -0.001 0.000 0.274 36 S C -1.868 172.843 174.600 0.184 0.000 1.329 36 S CA -1.330 56.917 58.200 0.077 0.000 1.036 36 S CB 0.885 64.118 63.200 0.054 0.000 0.919 36 S HN -0.122 nan 8.310 nan 0.000 0.515 37 P HA 0.079 nan 4.420 nan 0.000 0.237 37 P C 0.149 177.629 177.300 0.300 0.000 1.178 37 P CA 0.359 63.575 63.100 0.194 0.000 0.766 37 P CB -0.024 31.744 31.700 0.113 0.000 0.876 38 S N 0.273 116.105 115.700 0.219 0.000 2.474 38 S HA 0.155 4.624 4.470 -0.001 0.000 0.276 38 S C 1.074 175.671 174.600 -0.006 0.000 1.227 38 S CA -0.666 57.608 58.200 0.123 0.000 1.050 38 S CB -0.022 63.208 63.200 0.050 0.000 0.939 38 S HN -0.135 nan 8.310 nan 0.000 0.490 39 L N 6.108 127.247 121.223 -0.141 0.000 2.131 39 L HA 0.036 4.375 4.340 -0.001 0.000 0.210 39 L C 1.727 178.418 176.870 -0.299 0.000 1.092 39 L CA 1.817 56.356 54.840 -0.502 0.000 0.759 39 L CB -0.808 41.066 42.059 -0.309 0.000 0.903 39 L HN 0.630 nan 8.230 nan 0.000 0.435 40 N N 0.076 118.690 118.700 -0.142 0.000 2.142 40 N HA -0.070 4.669 4.740 -0.001 0.000 0.186 40 N C 1.873 177.331 175.510 -0.086 0.000 1.023 40 N CA 1.511 54.505 53.050 -0.094 0.000 0.852 40 N CB -0.459 37.999 38.487 -0.048 0.000 0.998 40 N HN 0.481 nan 8.380 nan 0.000 0.424 41 A N 0.603 123.382 122.820 -0.067 0.000 1.940 41 A HA -0.009 4.310 4.320 -0.001 0.000 0.219 41 A C 2.274 179.821 177.584 -0.060 0.000 1.176 41 A CA 1.926 53.938 52.037 -0.042 0.000 0.631 41 A CB -0.844 18.152 19.000 -0.007 0.000 0.814 41 A HN 0.321 nan 8.150 nan 0.000 0.446 42 A N -0.217 122.525 122.820 -0.130 0.000 1.898 42 A HA -0.130 4.190 4.320 -0.001 0.000 0.216 42 A C 2.104 179.620 177.584 -0.113 0.000 1.181 42 A CA 1.729 53.679 52.037 -0.145 0.000 0.620 42 A CB -0.407 18.353 19.000 -0.399 0.000 0.819 42 A HN 0.527 nan 8.150 nan 0.000 0.442 43 K N -0.352 119.965 120.400 -0.138 0.000 2.097 43 K HA -0.114 4.205 4.320 -0.001 0.000 0.206 43 K C 2.433 179.005 176.600 -0.047 0.000 1.049 43 K CA 1.359 57.595 56.287 -0.085 0.000 0.933 43 K CB -0.206 32.245 32.500 -0.082 0.000 0.717 43 K HN 0.456 nan 8.250 nan 0.000 0.442 44 S N 0.946 116.619 115.700 -0.045 0.000 2.368 44 S HA -0.153 4.316 4.470 -0.001 0.000 0.225 44 S C 1.809 176.401 174.600 -0.012 0.000 1.030 44 S CA 1.203 59.388 58.200 -0.025 0.000 0.999 44 S CB -0.065 63.122 63.200 -0.023 0.000 0.844 44 S HN 0.201 nan 8.310 nan 0.000 0.459 45 E N 0.757 120.952 120.200 -0.008 0.000 2.106 45 E HA -0.079 4.270 4.350 -0.001 0.000 0.192 45 E C 2.076 178.692 176.600 0.025 0.000 0.984 45 E CA 0.693 57.101 56.400 0.013 0.000 0.806 45 E CB -0.567 29.146 29.700 0.022 0.000 0.750 45 E HN 0.462 nan 8.360 nan 0.000 0.458 46 L N 1.938 123.170 121.223 0.016 0.000 2.046 46 L HA -0.171 4.168 4.340 -0.001 0.000 0.208 46 L C 1.532 178.402 176.870 0.001 0.000 1.077 46 L CA 1.886 56.736 54.840 0.017 0.000 0.747 46 L CB -0.471 41.595 42.059 0.011 0.000 0.896 46 L HN -0.093 nan 8.230 nan 0.000 0.432 47 D N -0.347 120.051 120.400 -0.004 0.000 2.117 47 D HA -0.237 4.402 4.640 -0.001 0.000 0.197 47 D C 2.128 178.425 176.300 -0.005 0.000 0.987 47 D CA 1.521 55.518 54.000 -0.006 0.000 0.829 47 D CB -0.101 40.694 40.800 -0.009 0.000 0.961 47 D HN 0.421 nan 8.370 nan 0.000 0.460 48 K N 0.639 121.038 120.400 -0.001 0.000 2.097 48 K HA -0.048 4.271 4.320 -0.001 0.000 0.205 48 K C 1.930 178.530 176.600 0.001 0.000 1.050 48 K CA 1.240 57.528 56.287 0.002 0.000 0.938 48 K CB 0.002 32.505 32.500 0.006 0.000 0.718 48 K HN 0.025 nan 8.250 nan 0.000 0.442 49 A N 1.042 123.862 122.820 0.001 0.000 1.929 49 A HA -0.051 4.268 4.320 -0.001 0.000 0.216 49 A C 1.958 179.520 177.584 -0.037 0.000 1.176 49 A CA 1.035 53.061 52.037 -0.018 0.000 0.628 49 A CB -0.255 18.719 19.000 -0.042 0.000 0.816 49 A HN 0.303 nan 8.150 nan 0.000 0.444 50 I N -1.476 119.076 120.570 -0.030 0.000 2.703 50 I HA 0.106 4.275 4.170 -0.001 0.000 0.259 50 I C 1.724 177.833 176.117 -0.013 0.000 1.151 50 I CA 1.437 62.722 61.300 -0.025 0.000 1.470 50 I CB -1.349 36.640 38.000 -0.019 0.000 1.112 50 I HN 0.521 nan 8.210 nan 0.000 0.437 51 G N 2.891 111.685 108.800 -0.010 0.000 2.165 51 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.226 51 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.226 51 G C 0.309 175.207 174.900 -0.005 0.000 1.035 51 G CA 0.390 45.486 45.100 -0.006 0.000 0.744 51 G HN 0.614 nan 8.290 nan 0.000 0.501 52 R N -2.073 118.424 120.500 -0.005 0.000 2.741 52 R HA 0.467 4.807 4.340 -0.001 0.000 0.274 52 R C -1.222 175.076 176.300 -0.004 0.000 1.029 52 R CA -0.897 55.201 56.100 -0.004 0.000 0.880 52 R CB 0.109 30.407 30.300 -0.003 0.000 1.264 52 R HN 0.035 nan 8.270 nan 0.000 0.465 53 N N 0.526 119.224 118.700 -0.004 0.000 2.415 53 N HA 0.060 4.799 4.740 -0.001 0.000 0.250 53 N C 0.669 176.177 175.510 -0.004 0.000 1.127 53 N CA 0.261 53.308 53.050 -0.005 0.000 0.945 53 N CB 1.317 39.801 38.487 -0.005 0.000 1.196 53 N HN 0.655 nan 8.380 nan 0.000 0.499 54 T N 0.159 114.711 114.554 -0.004 0.000 3.035 54 T HA 0.015 4.364 4.350 -0.001 0.000 0.259 54 T C 0.965 175.664 174.700 -0.001 0.000 1.078 54 T CA 0.133 62.232 62.100 -0.001 0.000 1.132 54 T CB -0.081 68.787 68.868 0.001 0.000 0.900 54 T HN 0.520 nan 8.240 nan 0.000 0.480 55 N N 0.984 119.680 118.700 -0.006 0.000 2.741 55 N HA -0.162 4.577 4.740 -0.001 0.000 0.250 55 N C 0.925 176.432 175.510 -0.005 0.000 1.115 55 N CA 1.487 54.533 53.050 -0.007 0.000 0.724 55 N CB -1.655 36.830 38.487 -0.003 0.000 1.090 55 N HN 1.191 nan 8.380 nan 0.000 0.558 56 G N -2.653 106.143 108.800 -0.007 0.000 2.148 56 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.254 56 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.254 56 G C -0.120 174.793 174.900 0.023 0.000 0.981 56 G CA 0.484 45.584 45.100 -0.000 0.000 0.670 56 G HN 0.895 nan 8.290 nan 0.000 0.528 57 V N 1.673 121.599 119.914 0.021 0.000 2.588 57 V HA 0.775 4.894 4.120 -0.001 0.000 0.304 57 V C 0.484 176.594 176.094 0.025 0.000 1.042 57 V CA -0.397 61.920 62.300 0.029 0.000 0.877 57 V CB 1.785 33.621 31.823 0.022 0.000 0.996 57 V HN 0.679 nan 8.190 nan 0.000 0.425 58 I N 1.320 121.909 120.570 0.033 0.000 3.108 58 I HA 0.898 5.067 4.170 -0.001 0.000 0.312 58 I C 0.223 176.356 176.117 0.026 0.000 1.095 58 I CA -0.641 60.675 61.300 0.026 0.000 1.000 58 I CB 2.529 40.547 38.000 0.030 0.000 1.229 58 I HN 0.629 nan 8.210 nan 0.000 0.454 59 T N -1.041 113.526 114.554 0.021 0.000 2.912 59 T HA 0.338 4.687 4.350 -0.001 0.000 0.280 59 T C 0.724 175.437 174.700 0.023 0.000 0.989 59 T CA -0.470 61.641 62.100 0.018 0.000 0.995 59 T CB 1.866 70.742 68.868 0.013 0.000 1.077 59 T HN 0.889 nan 8.240 nan 0.000 0.531 60 K N 0.168 120.580 120.400 0.019 0.000 2.057 60 K HA -0.153 4.166 4.320 -0.001 0.000 0.207 60 K C 1.619 178.237 176.600 0.030 0.000 1.049 60 K CA 1.876 58.177 56.287 0.022 0.000 0.931 60 K CB -0.347 32.161 32.500 0.014 0.000 0.714 60 K HN 0.616 nan 8.250 nan 0.000 0.440 61 D N 0.646 121.060 120.400 0.023 0.000 2.123 61 D HA -0.167 4.473 4.640 -0.001 0.000 0.196 61 D C 1.720 178.039 176.300 0.032 0.000 0.992 61 D CA 1.266 55.281 54.000 0.024 0.000 0.833 61 D CB -0.076 40.733 40.800 0.013 0.000 0.954 61 D HN 0.406 nan 8.370 nan 0.000 0.455 62 E N 0.582 120.797 120.200 0.027 0.000 2.077 62 E HA -0.119 4.231 4.350 -0.001 0.000 0.193 62 E C 2.139 178.762 176.600 0.038 0.000 0.989 62 E CA 0.960 57.374 56.400 0.023 0.000 0.800 62 E CB -0.035 29.673 29.700 0.014 0.000 0.746 62 E HN 0.189 nan 8.360 nan 0.000 0.452 63 A N 1.372 124.223 122.820 0.052 0.000 1.908 63 A HA -0.258 4.061 4.320 -0.001 0.000 0.218 63 A C 1.914 179.581 177.584 0.138 0.000 1.181 63 A CA 1.608 53.692 52.037 0.078 0.000 0.627 63 A CB -0.448 18.591 19.000 0.064 0.000 0.818 63 A HN 0.175 nan 8.150 nan 0.000 0.445 64 E N -0.718 119.564 120.200 0.136 0.000 2.150 64 E HA -0.190 4.159 4.350 -0.001 0.000 0.193 64 E C 2.049 178.772 176.600 0.204 0.000 0.985 64 E CA 1.310 57.839 56.400 0.216 0.000 0.814 64 E CB -0.082 29.700 29.700 0.137 0.000 0.752 64 E HN 0.679 nan 8.360 nan 0.000 0.466 65 K N 1.038 121.509 120.400 0.118 0.000 2.057 65 K HA -0.102 4.217 4.320 -0.001 0.000 0.206 65 K C 2.057 178.721 176.600 0.106 0.000 1.050 65 K CA 0.756 57.094 56.287 0.084 0.000 0.935 65 K CB 0.000 32.524 32.500 0.039 0.000 0.715 65 K HN 0.043 nan 8.250 nan 0.000 0.439 66 L N 0.260 121.537 121.223 0.091 0.000 2.042 66 L HA -0.182 4.157 4.340 -0.001 0.000 0.210 66 L C 2.395 179.424 176.870 0.265 0.000 1.076 66 L CA 1.039 55.913 54.840 0.057 0.000 0.749 66 L CB -0.518 41.467 42.059 -0.123 0.000 0.893 66 L HN 0.240 nan 8.230 nan 0.000 0.432 67 F N 1.474 121.524 119.950 0.167 0.000 2.095 67 F HA -0.238 4.289 4.527 -0.001 0.000 0.298 67 F C 2.489 178.484 175.800 0.325 0.000 1.104 67 F CA 1.545 59.715 58.000 0.283 0.000 1.232 67 F CB -0.605 38.547 39.000 0.254 0.000 0.987 67 F HN 0.124 nan 8.300 nan 0.000 0.475 68 N N 0.471 119.297 118.700 0.210 0.000 2.104 68 N HA -0.205 4.534 4.740 -0.001 0.000 0.190 68 N C 1.865 177.452 175.510 0.129 0.000 1.024 68 N CA 1.640 54.775 53.050 0.142 0.000 0.853 68 N CB -0.537 37.990 38.487 0.066 0.000 1.008 68 N HN 0.532 nan 8.380 nan 0.000 0.424 69 Q N 0.355 120.232 119.800 0.129 0.000 2.084 69 Q HA -0.114 4.225 4.340 -0.001 0.000 0.202 69 Q C 1.114 177.185 176.000 0.119 0.000 0.978 69 Q CA 1.096 56.961 55.803 0.103 0.000 0.844 69 Q CB 0.005 28.795 28.738 0.086 0.000 0.898 69 Q HN 0.332 nan 8.270 nan 0.000 0.426 70 D N -0.185 120.332 120.400 0.194 0.000 2.144 70 D HA -0.103 4.536 4.640 -0.001 0.000 0.200 70 D C 1.952 178.372 176.300 0.200 0.000 0.978 70 D CA 0.782 54.902 54.000 0.199 0.000 0.833 70 D CB -0.035 40.946 40.800 0.301 0.000 0.961 70 D HN 0.047 nan 8.370 nan 0.000 0.470 71 V N 1.012 121.016 119.914 0.150 0.000 2.307 71 V HA -0.223 3.896 4.120 -0.001 0.000 0.245 71 V C 2.125 178.209 176.094 -0.017 0.000 1.045 71 V CA 1.726 64.011 62.300 -0.025 0.000 1.024 71 V CB -0.423 31.103 31.823 -0.495 0.000 0.651 71 V HN 0.067 nan 8.190 nan 0.000 0.449 72 D N 0.316 120.728 120.400 0.020 0.000 2.104 72 D HA -0.172 4.467 4.640 -0.001 0.000 0.194 72 D C 2.130 178.433 176.300 0.006 0.000 0.994 72 D CA 1.673 55.686 54.000 0.022 0.000 0.830 72 D CB -0.182 40.646 40.800 0.046 0.000 0.959 72 D HN 0.371 nan 8.370 nan 0.000 0.452 73 A N 0.284 123.115 122.820 0.019 0.000 1.933 73 A HA 0.026 4.345 4.320 -0.001 0.000 0.218 73 A C 2.327 179.900 177.584 -0.019 0.000 1.175 73 A CA 2.167 54.204 52.037 -0.001 0.000 0.628 73 A CB -0.939 18.063 19.000 0.004 0.000 0.814 73 A HN 0.311 nan 8.150 nan 0.000 0.444 74 A N -0.507 122.313 122.820 -0.000 0.000 1.877 74 A HA 0.000 4.319 4.320 -0.001 0.000 0.216 74 A C 2.229 179.775 177.584 -0.064 0.000 1.186 74 A CA 1.783 53.815 52.037 -0.008 0.000 0.620 74 A CB -0.952 18.093 19.000 0.075 0.000 0.822 74 A HN 0.386 nan 8.150 nan 0.000 0.443 75 V N -0.154 119.713 119.914 -0.078 0.000 2.295 75 V HA -0.270 3.849 4.120 -0.001 0.000 0.246 75 V C 2.625 178.613 176.094 -0.175 0.000 1.049 75 V CA 2.320 64.524 62.300 -0.161 0.000 1.024 75 V CB -0.806 30.952 31.823 -0.109 0.000 0.648 75 V HN 0.521 nan 8.190 nan 0.000 0.447 76 R N -0.046 120.395 120.500 -0.098 0.000 2.120 76 R HA -0.099 4.240 4.340 -0.001 0.000 0.234 76 R C 2.412 178.661 176.300 -0.085 0.000 1.123 76 R CA 1.324 57.375 56.100 -0.081 0.000 0.975 76 R CB -0.693 29.581 30.300 -0.043 0.000 0.866 76 R HN 0.616 nan 8.270 nan 0.000 0.446 77 G N 0.760 109.511 108.800 -0.082 0.000 2.402 77 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.216 77 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.216 77 G C 1.404 176.248 174.900 -0.093 0.000 1.162 77 G CA 0.456 45.513 45.100 -0.072 0.000 0.777 77 G HN 0.168 nan 8.290 nan 0.000 0.539 78 I N 0.472 120.958 120.570 -0.141 0.000 2.226 78 I HA -0.128 4.041 4.170 -0.001 0.000 0.245 78 I C 2.573 178.586 176.117 -0.173 0.000 1.100 78 I CA 0.782 61.976 61.300 -0.176 0.000 1.374 78 I CB -0.116 37.684 38.000 -0.333 0.000 1.057 78 I HN 0.121 nan 8.210 nan 0.000 0.413 79 L N 0.018 121.119 121.223 -0.204 0.000 2.275 79 L HA -0.111 4.228 4.340 -0.001 0.000 0.215 79 L C 2.279 179.109 176.870 -0.067 0.000 1.119 79 L CA 0.956 55.715 54.840 -0.134 0.000 0.790 79 L CB -0.456 41.528 42.059 -0.124 0.000 0.919 79 L HN 0.201 nan 8.230 nan 0.000 0.443 80 R N -0.688 119.775 120.500 -0.063 0.000 2.300 80 R HA 0.074 4.413 4.340 -0.001 0.000 0.199 80 R C 0.599 176.881 176.300 -0.029 0.000 0.920 80 R CA -0.134 55.944 56.100 -0.037 0.000 1.046 80 R CB -0.098 30.182 30.300 -0.034 0.000 0.984 80 R HN 0.197 nan 8.270 nan 0.000 0.493 81 N N 1.173 119.852 118.700 -0.034 0.000 2.422 81 N HA 0.096 4.835 4.740 -0.001 0.000 0.264 81 N C 0.499 176.004 175.510 -0.008 0.000 1.063 81 N CA 0.068 53.105 53.050 -0.021 0.000 0.959 81 N CB 1.681 40.154 38.487 -0.024 0.000 1.087 81 N HN 0.046 nan 8.380 nan 0.000 0.483 82 A N 4.484 127.302 122.820 -0.003 0.000 2.019 82 A HA -0.152 4.167 4.320 -0.001 0.000 0.219 82 A C 1.734 179.324 177.584 0.010 0.000 1.164 82 A CA 1.370 53.410 52.037 0.004 0.000 0.644 82 A CB -0.032 18.970 19.000 0.003 0.000 0.805 82 A HN 0.800 nan 8.150 nan 0.000 0.449 83 K N -0.484 119.922 120.400 0.010 0.000 2.262 83 K HA 0.267 4.586 4.320 -0.001 0.000 0.200 83 K C 1.512 178.126 176.600 0.024 0.000 1.049 83 K CA 0.675 56.972 56.287 0.016 0.000 0.979 83 K CB -0.128 32.381 32.500 0.016 0.000 0.773 83 K HN 0.398 nan 8.250 nan 0.000 0.474 84 L N 1.066 122.301 121.223 0.021 0.000 2.202 84 L HA 0.059 4.398 4.340 -0.001 0.000 0.205 84 L C 2.540 179.450 176.870 0.066 0.000 1.083 84 L CA 0.641 55.502 54.840 0.035 0.000 0.790 84 L CB -0.259 41.805 42.059 0.008 0.000 0.942 84 L HN 0.111 nan 8.230 nan 0.000 0.452 85 K N 0.776 121.202 120.400 0.042 0.000 2.044 85 K HA -0.189 4.131 4.320 -0.001 0.000 0.210 85 K C -0.553 176.116 176.600 0.116 0.000 1.049 85 K CA 1.814 58.141 56.287 0.068 0.000 0.927 85 K CB -0.785 31.733 32.500 0.030 0.000 0.713 85 K HN 0.174 nan 8.250 nan 0.000 0.443 86 P HA -0.113 nan 4.420 nan 0.000 0.218 86 P C 1.461 178.811 177.300 0.084 0.000 1.149 86 P CA 0.973 64.115 63.100 0.070 0.000 0.817 86 P CB -0.003 31.722 31.700 0.041 0.000 0.785 87 V N -1.099 118.872 119.914 0.095 0.000 2.307 87 V HA -0.250 3.869 4.120 -0.001 0.000 0.245 87 V C 2.479 178.656 176.094 0.140 0.000 1.045 87 V CA 1.651 64.010 62.300 0.098 0.000 1.024 87 V CB -1.557 30.316 31.823 0.083 0.000 0.651 87 V HN -0.016 nan 8.190 nan 0.000 0.449 88 Y N 1.568 121.898 120.300 0.049 0.000 2.128 88 Y HA -0.281 4.267 4.550 -0.003 0.000 0.284 88 Y C 2.373 178.304 175.900 0.052 0.000 1.154 88 Y CA 2.177 60.310 58.100 0.056 0.000 1.149 88 Y CB -0.324 38.159 38.460 0.038 0.000 0.976 88 Y HN 0.299 nan 8.280 nan 0.000 0.505 89 D N -0.843 119.663 120.400 0.176 0.000 2.218 89 D HA -0.155 4.484 4.640 -0.001 0.000 0.204 89 D C 2.366 178.676 176.300 0.018 0.000 0.976 89 D CA 1.538 55.588 54.000 0.084 0.000 0.853 89 D CB -0.411 40.452 40.800 0.105 0.000 0.939 89 D HN 0.494 nan 8.370 nan 0.000 0.481 90 S N -0.675 115.045 115.700 0.033 0.000 2.489 90 S HA 0.017 4.486 4.470 -0.001 0.000 0.228 90 S C 0.999 175.626 174.600 0.045 0.000 0.995 90 S CA -0.067 58.154 58.200 0.035 0.000 0.934 90 S CB -0.120 63.106 63.200 0.043 0.000 0.771 90 S HN 0.085 nan 8.310 nan 0.000 0.522 91 L N 2.763 123.989 121.223 0.005 0.000 2.416 91 L HA 0.404 4.743 4.340 -0.001 0.000 0.262 91 L C 0.573 177.404 176.870 -0.065 0.000 1.093 91 L CA -0.994 53.859 54.840 0.021 0.000 0.801 91 L CB 0.539 42.600 42.059 0.003 0.000 1.191 91 L HN 0.351 nan 8.230 nan 0.000 0.459 92 D N 0.842 121.211 120.400 -0.052 0.000 2.398 92 D HA 0.099 4.738 4.640 -0.001 0.000 0.247 92 D C 0.745 176.954 176.300 -0.153 0.000 1.227 92 D CA -0.142 53.803 54.000 -0.093 0.000 0.980 92 D CB 1.431 42.175 40.800 -0.093 0.000 1.106 92 D HN 0.566 nan 8.370 nan 0.000 0.493 93 A N 0.640 123.383 122.820 -0.127 0.000 1.933 93 A HA -0.107 4.212 4.320 -0.001 0.000 0.218 93 A C 2.371 179.857 177.584 -0.163 0.000 1.175 93 A CA 1.507 53.476 52.037 -0.115 0.000 0.628 93 A CB -0.874 18.106 19.000 -0.034 0.000 0.814 93 A HN 0.439 nan 8.150 nan 0.000 0.444 94 V N -0.107 119.645 119.914 -0.270 0.000 2.307 94 V HA -0.246 3.873 4.120 -0.001 0.000 0.245 94 V C 2.590 178.364 176.094 -0.532 0.000 1.045 94 V CA 2.192 64.160 62.300 -0.553 0.000 1.024 94 V CB -0.813 30.563 31.823 -0.745 0.000 0.651 94 V HN 0.524 nan 8.190 nan 0.000 0.449 95 R N -0.341 119.925 120.500 -0.390 0.000 2.115 95 R HA -0.083 4.257 4.340 -0.001 0.000 0.230 95 R C 2.520 178.705 176.300 -0.191 0.000 1.111 95 R CA 1.079 56.999 56.100 -0.301 0.000 0.976 95 R CB -0.314 29.906 30.300 -0.134 0.000 0.870 95 R HN 0.469 nan 8.270 nan 0.000 0.445 96 R N 0.356 120.740 120.500 -0.193 0.000 2.105 96 R HA -0.110 4.230 4.340 -0.001 0.000 0.239 96 R C 2.316 178.592 176.300 -0.039 0.000 1.135 96 R CA 1.475 57.470 56.100 -0.175 0.000 0.967 96 R CB -0.340 29.721 30.300 -0.399 0.000 0.861 96 R HN 0.205 nan 8.270 nan 0.000 0.442 97 A N 1.047 123.801 122.820 -0.110 0.000 1.933 97 A HA -0.125 4.195 4.320 -0.001 0.000 0.218 97 A C 2.343 179.842 177.584 -0.142 0.000 1.175 97 A CA 1.668 53.670 52.037 -0.059 0.000 0.628 97 A CB -0.600 18.424 19.000 0.040 0.000 0.814 97 A HN 0.412 nan 8.150 nan 0.000 0.444 98 A N -0.602 122.008 122.820 -0.349 0.000 1.933 98 A HA -0.040 4.280 4.320 -0.001 0.000 0.218 98 A C 2.129 179.532 177.584 -0.302 0.000 1.175 98 A CA 1.713 53.413 52.037 -0.561 0.000 0.628 98 A CB -0.554 17.580 19.000 -1.443 0.000 0.814 98 A HN 0.648 nan 8.150 nan 0.000 0.444 99 L N -0.161 121.040 121.223 -0.036 0.000 2.093 99 L HA -0.046 4.293 4.340 -0.001 0.000 0.208 99 L C 2.190 179.132 176.870 0.120 0.000 1.085 99 L CA 1.540 56.525 54.840 0.242 0.000 0.755 99 L CB -0.349 41.926 42.059 0.360 0.000 0.904 99 L HN 0.429 nan 8.230 nan 0.000 0.435 100 I N -0.278 120.354 120.570 0.103 0.000 2.226 100 I HA -0.302 3.867 4.170 -0.001 0.000 0.245 100 I C 2.370 178.524 176.117 0.062 0.000 1.100 100 I CA 1.372 62.714 61.300 0.071 0.000 1.374 100 I CB -0.643 37.385 38.000 0.046 0.000 1.057 100 I HN 0.429 nan 8.210 nan 0.000 0.413 101 N N 1.389 120.101 118.700 0.019 0.000 2.104 101 N HA -0.197 4.542 4.740 -0.001 0.000 0.190 101 N C 1.951 177.525 175.510 0.106 0.000 1.024 101 N CA 1.783 54.859 53.050 0.044 0.000 0.853 101 N CB -0.099 38.402 38.487 0.023 0.000 1.008 101 N HN 0.293 nan 8.380 nan 0.000 0.424 102 M N -0.125 119.494 119.600 0.031 0.000 2.117 102 M HA -0.126 4.353 4.480 -0.001 0.000 0.262 102 M C 2.201 178.460 176.300 -0.068 0.000 1.065 102 M CA 1.051 56.288 55.300 -0.104 0.000 1.114 102 M CB -0.141 32.271 32.600 -0.313 0.000 1.361 102 M HN -0.058 nan 8.290 nan 0.000 0.408 103 V N -0.254 119.657 119.914 -0.005 0.000 2.427 103 V HA -0.253 3.866 4.120 -0.001 0.000 0.248 103 V C 2.095 178.231 176.094 0.071 0.000 1.051 103 V CA 1.714 64.016 62.300 0.002 0.000 1.048 103 V CB -0.738 31.086 31.823 0.000 0.000 0.666 103 V HN 0.374 nan 8.190 nan 0.000 0.456 104 F N 0.666 120.604 119.950 -0.020 0.000 2.171 104 F HA -0.218 4.308 4.527 -0.002 0.000 0.300 104 F C 2.538 178.357 175.800 0.033 0.000 1.090 104 F CA 2.314 60.324 58.000 0.017 0.000 1.293 104 F CB -0.127 38.902 39.000 0.049 0.000 1.013 104 F HN 0.142 nan 8.300 nan 0.000 0.486 105 Q N 0.148 120.135 119.800 0.311 0.000 2.062 105 Q HA -0.154 4.186 4.340 -0.001 0.000 0.196 105 Q C 1.866 177.921 176.000 0.092 0.000 0.967 105 Q CA 1.915 57.859 55.803 0.236 0.000 0.832 105 Q CB -0.065 28.836 28.738 0.272 0.000 0.899 105 Q HN 0.613 nan 8.270 nan 0.000 0.442 106 M N -2.396 117.215 119.600 0.018 0.000 2.306 106 M HA 0.433 4.913 4.480 -0.001 0.000 0.292 106 M C 0.404 176.689 176.300 -0.025 0.000 1.018 106 M CA 0.342 55.640 55.300 -0.003 0.000 1.007 106 M CB 1.411 33.995 32.600 -0.027 0.000 1.510 106 M HN 0.107 nan 8.290 nan 0.000 0.537 107 G N 2.497 111.271 108.800 -0.044 0.000 2.733 107 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.686 107 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.686 107 G C 0.029 174.903 174.900 -0.044 0.000 1.373 107 G CA 0.147 45.216 45.100 -0.051 0.000 0.838 107 G HN 0.713 nan 8.290 nan 0.000 0.588 108 E N -0.431 119.744 120.200 -0.042 0.000 2.085 108 E HA -0.176 4.173 4.350 -0.001 0.000 0.194 108 E C 2.313 178.902 176.600 -0.018 0.000 0.994 108 E CA 2.308 58.687 56.400 -0.035 0.000 0.801 108 E CB -0.360 29.318 29.700 -0.037 0.000 0.743 108 E HN 0.622 nan 8.360 nan 0.000 0.453 109 T N 0.166 114.713 114.554 -0.011 0.000 2.746 109 T HA -0.096 4.253 4.350 -0.001 0.000 0.267 109 T C 1.791 176.511 174.700 0.033 0.000 1.039 109 T CA 1.244 63.348 62.100 0.007 0.000 1.142 109 T CB -0.748 68.122 68.868 0.003 0.000 0.866 109 T HN 0.461 nan 8.240 nan 0.000 0.444 110 G N 1.325 110.145 108.800 0.032 0.000 2.459 110 G HA2 -0.196 3.763 3.960 -0.001 0.000 0.217 110 G HA3 -0.196 3.763 3.960 -0.001 0.000 0.217 110 G C 1.707 176.684 174.900 0.128 0.000 1.183 110 G CA 1.077 46.226 45.100 0.082 0.000 0.776 110 G HN 0.447 nan 8.290 nan 0.000 0.552 111 V N 1.657 121.565 119.914 -0.011 0.000 2.343 111 V HA -0.099 4.020 4.120 -0.001 0.000 0.247 111 V C 3.323 179.443 176.094 0.044 0.000 1.051 111 V CA 1.844 64.078 62.300 -0.111 0.000 1.036 111 V CB -0.956 30.749 31.823 -0.196 0.000 0.654 111 V HN 0.476 nan 8.190 nan 0.000 0.451 112 A N 0.792 123.638 122.820 0.044 0.000 2.024 112 A HA -0.115 4.204 4.320 -0.001 0.000 0.220 112 A C 2.281 179.924 177.584 0.098 0.000 1.164 112 A CA 1.765 53.835 52.037 0.054 0.000 0.643 112 A CB -1.002 18.015 19.000 0.028 0.000 0.806 112 A HN 0.572 nan 8.150 nan 0.000 0.451 113 G N -2.076 106.812 108.800 0.147 0.000 2.679 113 G HA2 0.086 4.045 3.960 -0.001 0.000 0.212 113 G HA3 0.086 4.045 3.960 -0.001 0.000 0.212 113 G C 0.335 175.325 174.900 0.150 0.000 1.137 113 G CA 0.016 45.191 45.100 0.125 0.000 0.787 113 G HN 0.366 nan 8.290 nan 0.000 0.534 114 F N 2.172 122.103 119.950 -0.032 0.000 2.733 114 F HA 0.246 4.772 4.527 -0.003 0.000 0.344 114 F C 1.967 177.749 175.800 -0.031 0.000 1.179 114 F CA -0.588 57.394 58.000 -0.030 0.000 1.316 114 F CB -0.459 38.510 39.000 -0.050 0.000 1.577 114 F HN -0.076 nan 8.300 nan 0.000 0.591 115 T N -0.340 114.269 114.554 0.091 0.000 2.592 115 T HA -0.286 4.063 4.350 -0.001 0.000 0.267 115 T C 2.049 176.768 174.700 0.032 0.000 1.060 115 T CA 2.000 64.128 62.100 0.046 0.000 1.167 115 T CB -0.096 68.781 68.868 0.014 0.000 0.863 115 T HN 0.366 nan 8.240 nan 0.000 0.431 116 N N 1.032 119.743 118.700 0.019 0.000 2.120 116 N HA -0.045 4.694 4.740 -0.001 0.000 0.188 116 N C 2.208 177.727 175.510 0.016 0.000 1.024 116 N CA 1.254 54.308 53.050 0.007 0.000 0.852 116 N CB -0.555 37.927 38.487 -0.008 0.000 1.003 116 N HN 0.328 nan 8.380 nan 0.000 0.424 117 S N 1.448 117.183 115.700 0.058 0.000 2.383 117 S HA 0.039 4.508 4.470 -0.001 0.000 0.227 117 S C 2.210 176.799 174.600 -0.018 0.000 1.026 117 S CA 0.538 58.766 58.200 0.047 0.000 0.981 117 S CB -0.256 63.029 63.200 0.141 0.000 0.818 117 S HN 0.233 nan 8.310 nan 0.000 0.472 118 L N 1.195 122.423 121.223 0.008 0.000 2.046 118 L HA -0.112 4.227 4.340 -0.001 0.000 0.208 118 L C 2.766 179.618 176.870 -0.031 0.000 1.077 118 L CA 1.438 56.265 54.840 -0.021 0.000 0.747 118 L CB -0.478 41.588 42.059 0.011 0.000 0.896 118 L HN 0.267 nan 8.230 nan 0.000 0.432 119 R N 0.296 120.782 120.500 -0.023 0.000 2.092 119 R HA -0.156 4.183 4.340 -0.001 0.000 0.231 119 R C 2.287 178.547 176.300 -0.067 0.000 1.119 119 R CA 1.424 57.502 56.100 -0.037 0.000 0.970 119 R CB -0.146 30.137 30.300 -0.028 0.000 0.864 119 R HN 0.275 nan 8.270 nan 0.000 0.440 120 M N 0.399 119.957 119.600 -0.069 0.000 2.175 120 M HA -0.132 4.347 4.480 -0.001 0.000 0.264 120 M C 2.133 178.339 176.300 -0.157 0.000 1.063 120 M CA 1.436 56.673 55.300 -0.104 0.000 1.119 120 M CB -0.043 32.514 32.600 -0.072 0.000 1.377 120 M HN 0.192 nan 8.290 nan 0.000 0.415 121 L N -0.596 120.558 121.223 -0.115 0.000 2.056 121 L HA -0.226 4.113 4.340 -0.001 0.000 0.207 121 L C 2.566 179.368 176.870 -0.114 0.000 1.078 121 L CA 1.341 56.132 54.840 -0.082 0.000 0.749 121 L CB -0.612 41.401 42.059 -0.076 0.000 0.901 121 L HN 0.367 nan 8.230 nan 0.000 0.433 122 Q N -0.106 119.645 119.800 -0.081 0.000 2.170 122 Q HA -0.242 4.097 4.340 -0.001 0.000 0.203 122 Q C 2.048 177.969 176.000 -0.131 0.000 0.976 122 Q CA 1.433 57.198 55.803 -0.064 0.000 0.858 122 Q CB 0.111 28.826 28.738 -0.038 0.000 0.907 122 Q HN 0.520 nan 8.270 nan 0.000 0.433 123 Q N -0.282 119.406 119.800 -0.188 0.000 2.451 123 Q HA -0.009 4.331 4.340 -0.001 0.000 0.206 123 Q C -0.339 175.430 176.000 -0.386 0.000 0.947 123 Q CA 0.388 56.057 55.803 -0.222 0.000 0.937 123 Q CB 0.440 29.070 28.738 -0.179 0.000 1.025 123 Q HN 0.233 nan 8.270 nan 0.000 0.511 124 K N 0.019 120.018 120.400 -0.667 0.000 3.230 124 K HA -0.184 4.135 4.320 -0.001 0.000 0.285 124 K C -0.599 175.211 176.600 -1.317 0.000 1.196 124 K CA 0.488 55.943 56.287 -1.386 0.000 0.838 124 K CB -1.358 30.639 32.500 -0.838 0.000 1.262 124 K HN 0.208 nan 8.250 nan 0.000 0.492 125 R N 0.470 120.495 120.500 -0.793 0.000 3.171 125 R HA 0.104 4.444 4.340 -0.001 0.000 0.241 125 R C 0.710 176.852 176.300 -0.265 0.000 1.421 125 R CA -0.343 55.493 56.100 -0.440 0.000 1.444 125 R CB -0.213 29.945 30.300 -0.238 0.000 1.247 125 R HN 0.264 nan 8.270 nan 0.000 0.636 126 W N 0.745 122.044 121.300 -0.002 0.000 2.317 126 W HA -0.211 4.449 4.660 0.000 0.000 0.318 126 W C 1.300 177.829 176.519 0.017 0.000 1.227 126 W CA 0.586 57.938 57.345 0.012 0.000 1.269 126 W CB -0.123 29.355 29.460 0.029 0.000 1.155 126 W HN 0.360 nan 8.180 nan 0.000 0.484 127 D N 0.209 120.741 120.400 0.220 0.000 2.144 127 D HA -0.150 4.489 4.640 -0.001 0.000 0.199 127 D C 1.773 178.124 176.300 0.085 0.000 0.984 127 D CA 1.577 55.658 54.000 0.135 0.000 0.834 127 D CB -0.545 40.311 40.800 0.093 0.000 0.955 127 D HN 0.298 nan 8.370 nan 0.000 0.465 128 E N 0.498 120.726 120.200 0.047 0.000 2.106 128 E HA -0.072 4.277 4.350 -0.001 0.000 0.192 128 E C 2.071 178.689 176.600 0.029 0.000 0.984 128 E CA 1.055 57.465 56.400 0.018 0.000 0.806 128 E CB -0.067 29.623 29.700 -0.017 0.000 0.750 128 E HN 0.218 nan 8.360 nan 0.000 0.458 129 A N 1.362 124.209 122.820 0.044 0.000 1.898 129 A HA -0.087 4.232 4.320 -0.001 0.000 0.216 129 A C 2.389 180.022 177.584 0.083 0.000 1.181 129 A CA 1.582 53.645 52.037 0.044 0.000 0.620 129 A CB -0.697 18.328 19.000 0.043 0.000 0.819 129 A HN 0.292 nan 8.150 nan 0.000 0.442 130 A N -0.600 122.293 122.820 0.121 0.000 1.902 130 A HA -0.014 4.305 4.320 -0.001 0.000 0.217 130 A C 2.240 179.869 177.584 0.075 0.000 1.181 130 A CA 1.815 53.934 52.037 0.137 0.000 0.623 130 A CB -0.898 18.190 19.000 0.146 0.000 0.818 130 A HN 0.368 nan 8.150 nan 0.000 0.443 131 V N 1.044 120.983 119.914 0.042 0.000 2.307 131 V HA -0.250 3.869 4.120 -0.001 0.000 0.245 131 V C 2.519 178.609 176.094 -0.006 0.000 1.045 131 V CA 2.123 64.420 62.300 -0.004 0.000 1.024 131 V CB -0.861 30.960 31.823 -0.003 0.000 0.651 131 V HN 0.754 nan 8.190 nan 0.000 0.449 132 N N 0.172 118.888 118.700 0.027 0.000 2.166 132 N HA -0.131 4.608 4.740 -0.001 0.000 0.186 132 N C 1.890 177.462 175.510 0.103 0.000 1.019 132 N CA 1.369 54.442 53.050 0.038 0.000 0.856 132 N CB -0.073 38.437 38.487 0.037 0.000 0.993 132 N HN 0.429 nan 8.380 nan 0.000 0.426 133 L N 0.794 122.122 121.223 0.176 0.000 2.131 133 L HA -0.110 4.229 4.340 -0.001 0.000 0.210 133 L C 2.479 179.555 176.870 0.343 0.000 1.092 133 L CA 1.121 56.187 54.840 0.376 0.000 0.759 133 L CB -0.358 41.965 42.059 0.440 0.000 0.903 133 L HN 0.174 nan 8.230 nan 0.000 0.435 134 A N -0.442 122.399 122.820 0.035 0.000 2.119 134 A HA -0.101 4.218 4.320 -0.001 0.000 0.217 134 A C 1.301 178.735 177.584 -0.250 0.000 1.153 134 A CA 0.713 52.523 52.037 -0.377 0.000 0.692 134 A CB -0.255 18.288 19.000 -0.762 0.000 0.799 134 A HN 0.271 nan 8.150 nan 0.000 0.458 135 K N 1.794 122.159 120.400 -0.058 0.000 2.502 135 K HA 0.239 4.558 4.320 -0.001 0.000 0.244 135 K C -0.562 176.060 176.600 0.037 0.000 1.249 135 K CA 0.232 56.504 56.287 -0.024 0.000 1.193 135 K CB -0.175 32.306 32.500 -0.031 0.000 1.674 135 K HN 0.507 nan 8.250 nan 0.000 0.302 136 S N -1.176 114.604 115.700 0.133 0.000 2.596 136 S HA 0.285 4.754 4.470 -0.001 0.000 0.270 136 S C 0.536 175.284 174.600 0.247 0.000 1.155 136 S CA -1.178 57.125 58.200 0.171 0.000 0.827 136 S CB 1.966 65.381 63.200 0.357 0.000 1.130 136 S HN 0.474 nan 8.310 nan 0.000 0.467 137 R N -0.240 120.386 120.500 0.210 0.000 2.096 137 R HA -0.106 4.233 4.340 -0.001 0.000 0.235 137 R C 1.874 178.360 176.300 0.310 0.000 1.127 137 R CA 1.923 58.151 56.100 0.212 0.000 0.968 137 R CB -0.499 29.900 30.300 0.166 0.000 0.861 137 R HN 0.783 nan 8.270 nan 0.000 0.440 138 W N 0.744 122.175 121.300 0.217 0.000 2.302 138 W HA -0.325 4.335 4.660 -0.000 0.000 0.320 138 W C 1.858 178.508 176.519 0.219 0.000 1.241 138 W CA 2.018 59.506 57.345 0.240 0.000 1.264 138 W CB -0.984 28.697 29.460 0.367 0.000 1.154 138 W HN 0.222 nan 8.180 nan 0.000 0.483 139 Y N 1.470 121.778 120.300 0.013 0.000 2.200 139 Y HA -0.212 4.337 4.550 -0.001 0.000 0.290 139 Y C 2.157 177.975 175.900 -0.138 0.000 1.137 139 Y CA 2.687 60.621 58.100 -0.276 0.000 1.163 139 Y CB -0.904 37.493 38.460 -0.105 0.000 0.988 139 Y HN 0.008 nan 8.280 nan 0.000 0.518 140 N N -0.554 118.227 118.700 0.136 0.000 2.244 140 N HA -0.162 4.578 4.740 -0.001 0.000 0.183 140 N C 1.628 177.109 175.510 -0.048 0.000 1.016 140 N CA 1.288 54.364 53.050 0.043 0.000 0.866 140 N CB -0.052 38.505 38.487 0.117 0.000 0.980 140 N HN 0.369 nan 8.380 nan 0.000 0.430 141 Q N -0.496 119.295 119.800 -0.015 0.000 2.163 141 Q HA 0.058 4.397 4.340 -0.001 0.000 0.198 141 Q C 0.461 176.416 176.000 -0.076 0.000 0.954 141 Q CA 1.081 56.873 55.803 -0.017 0.000 0.851 141 Q CB -0.002 28.768 28.738 0.052 0.000 0.928 141 Q HN 0.429 nan 8.270 nan 0.000 0.459 142 T N -1.719 112.746 114.554 -0.148 0.000 3.410 142 T HA 0.299 4.648 4.350 -0.001 0.000 0.328 142 T C -2.346 172.129 174.700 -0.375 0.000 1.567 142 T CA -1.591 60.398 62.100 -0.185 0.000 1.626 142 T CB 1.333 70.158 68.868 -0.072 0.000 0.939 142 T HN -0.110 nan 8.240 nan 0.000 0.656 143 P HA -0.066 nan 4.420 nan 0.000 0.217 143 P C 1.227 178.240 177.300 -0.477 0.000 1.150 143 P CA 1.008 63.698 63.100 -0.683 0.000 0.832 143 P CB 0.217 31.543 31.700 -0.624 0.000 0.787 144 N N -0.316 118.210 118.700 -0.289 0.000 2.216 144 N HA -0.107 4.633 4.740 -0.001 0.000 0.183 144 N C 1.990 177.389 175.510 -0.184 0.000 1.017 144 N CA 0.784 53.710 53.050 -0.206 0.000 0.861 144 N CB -0.615 37.786 38.487 -0.142 0.000 0.986 144 N HN 0.179 nan 8.380 nan 0.000 0.428 145 R N 0.929 121.330 120.500 -0.164 0.000 2.075 145 R HA 0.041 4.380 4.340 -0.001 0.000 0.232 145 R C 1.979 178.208 176.300 -0.119 0.000 1.126 145 R CA 1.194 57.248 56.100 -0.078 0.000 0.963 145 R CB -0.169 30.139 30.300 0.014 0.000 0.858 145 R HN 0.133 nan 8.270 nan 0.000 0.435 146 A N 1.478 124.067 122.820 -0.384 0.000 1.908 146 A HA -0.190 4.129 4.320 -0.001 0.000 0.218 146 A C 2.013 179.450 177.584 -0.244 0.000 1.181 146 A CA 1.624 53.240 52.037 -0.702 0.000 0.627 146 A CB -0.362 17.840 19.000 -1.330 0.000 0.818 146 A HN 0.339 nan 8.150 nan 0.000 0.445 147 K N -0.696 119.601 120.400 -0.172 0.000 2.063 147 K HA -0.145 4.174 4.320 -0.001 0.000 0.208 147 K C 2.330 178.921 176.600 -0.014 0.000 1.048 147 K CA 1.528 57.803 56.287 -0.020 0.000 0.928 147 K CB -0.193 32.275 32.500 -0.053 0.000 0.713 147 K HN 0.425 nan 8.250 nan 0.000 0.442 148 R N 0.317 120.772 120.500 -0.075 0.000 2.075 148 R HA -0.088 4.251 4.340 -0.001 0.000 0.232 148 R C 2.319 178.662 176.300 0.072 0.000 1.126 148 R CA 1.207 57.232 56.100 -0.126 0.000 0.963 148 R CB -0.371 29.688 30.300 -0.401 0.000 0.858 148 R HN 0.016 nan 8.270 nan 0.000 0.435 149 V N 1.353 121.370 119.914 0.171 0.000 2.358 149 V HA -0.205 3.914 4.120 -0.001 0.000 0.246 149 V C 2.260 178.473 176.094 0.199 0.000 1.047 149 V CA 1.561 63.990 62.300 0.215 0.000 1.035 149 V CB -0.348 31.713 31.823 0.398 0.000 0.658 149 V HN 0.264 nan 8.190 nan 0.000 0.452 150 I N 0.058 120.810 120.570 0.304 0.000 2.226 150 I HA -0.249 3.921 4.170 -0.001 0.000 0.245 150 I C 2.522 178.775 176.117 0.226 0.000 1.100 150 I CA 1.848 63.364 61.300 0.361 0.000 1.374 150 I CB -0.577 37.597 38.000 0.291 0.000 1.057 150 I HN 0.304 nan 8.210 nan 0.000 0.413 151 T N -0.095 114.531 114.554 0.121 0.000 2.833 151 T HA -0.151 4.198 4.350 -0.001 0.000 0.269 151 T C 1.872 176.579 174.700 0.012 0.000 1.054 151 T CA 1.858 63.995 62.100 0.061 0.000 1.135 151 T CB -0.265 68.617 68.868 0.023 0.000 0.869 151 T HN 0.383 nan 8.240 nan 0.000 0.466 152 T N 1.541 116.088 114.554 -0.012 0.000 2.777 152 T HA -0.016 4.333 4.350 -0.001 0.000 0.266 152 T C 1.523 176.090 174.700 -0.222 0.000 1.040 152 T CA 0.973 62.977 62.100 -0.161 0.000 1.141 152 T CB -0.418 68.331 68.868 -0.200 0.000 0.868 152 T HN 0.275 nan 8.240 nan 0.000 0.444 153 F N 1.226 121.120 119.950 -0.093 0.000 2.186 153 F HA 0.131 4.658 4.527 -0.000 0.000 0.299 153 F C 2.540 178.202 175.800 -0.230 0.000 1.090 153 F CA 0.519 58.431 58.000 -0.147 0.000 1.307 153 F CB -0.392 38.630 39.000 0.038 0.000 1.019 153 F HN -0.026 nan 8.300 nan 0.000 0.489 154 R N -0.049 120.518 120.500 0.111 0.000 2.073 154 R HA -0.146 4.193 4.340 -0.001 0.000 0.234 154 R C 2.153 178.375 176.300 -0.129 0.000 1.134 154 R CA 2.116 58.253 56.100 0.062 0.000 0.952 154 R CB -0.382 29.982 30.300 0.107 0.000 0.850 154 R HN 0.401 nan 8.270 nan 0.000 0.433 155 T N -4.482 109.973 114.554 -0.165 0.000 3.040 155 T HA 0.192 4.541 4.350 -0.001 0.000 0.252 155 T C 1.307 175.822 174.700 -0.308 0.000 1.064 155 T CA 0.534 62.518 62.100 -0.194 0.000 1.110 155 T CB 0.602 69.404 68.868 -0.110 0.000 0.921 155 T HN 0.395 nan 8.240 nan 0.000 0.480 156 G N 1.792 110.352 108.800 -0.400 0.000 2.160 156 G HA2 -0.208 3.751 3.960 -0.001 0.000 0.251 156 G HA3 -0.208 3.751 3.960 -0.001 0.000 0.251 156 G C 0.230 174.899 174.900 -0.385 0.000 1.008 156 G CA 0.784 45.618 45.100 -0.443 0.000 0.724 156 G HN 1.256 nan 8.290 nan 0.000 0.514 157 T N -4.641 109.713 114.554 -0.333 0.000 2.888 157 T HA 0.589 4.939 4.350 -0.001 0.000 0.288 157 T C 0.329 174.855 174.700 -0.290 0.000 1.063 157 T CA -0.521 61.413 62.100 -0.278 0.000 1.010 157 T CB 1.351 70.163 68.868 -0.095 0.000 1.214 157 T HN 0.305 nan 8.240 nan 0.000 0.533 158 W N 0.363 121.665 121.300 0.002 0.000 3.325 158 W HA 0.256 4.915 4.660 -0.001 0.000 0.370 158 W C 0.835 177.412 176.519 0.097 0.000 1.169 158 W CA -0.571 56.812 57.345 0.063 0.000 1.874 158 W CB 0.046 29.526 29.460 0.034 0.000 1.076 158 W HN 0.724 nan 8.180 nan 0.000 0.684 159 D N 0.808 121.328 120.400 0.201 0.000 2.190 159 D HA -0.219 4.420 4.640 -0.001 0.000 0.200 159 D C 2.173 178.536 176.300 0.105 0.000 0.992 159 D CA 1.660 55.740 54.000 0.133 0.000 0.854 159 D CB -0.489 40.347 40.800 0.061 0.000 0.936 159 D HN 0.230 nan 8.370 nan 0.000 0.462 160 A N -0.608 122.267 122.820 0.092 0.000 2.119 160 A HA -0.108 4.211 4.320 -0.001 0.000 0.217 160 A C 1.264 178.710 177.584 -0.229 0.000 1.153 160 A CA 0.644 52.630 52.037 -0.086 0.000 0.692 160 A CB -0.454 18.446 19.000 -0.166 0.000 0.799 160 A HN 0.259 nan 8.150 nan 0.000 0.458 161 Y N -0.127 120.239 120.300 0.111 0.000 2.467 161 Y HA 0.237 4.786 4.550 -0.001 0.000 0.250 161 Y C 0.795 176.721 175.900 0.044 0.000 1.155 161 Y CA -0.027 58.124 58.100 0.085 0.000 1.249 161 Y CB 0.346 38.884 38.460 0.130 0.000 1.146 161 Y HN 0.164 nan 8.280 nan 0.000 0.524 162 K N 0.000 120.491 120.400 0.151 0.000 2.780 162 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 162 K CA 0.000 56.340 56.287 0.088 0.000 0.838 162 K CB 0.000 32.555 32.500 0.091 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543