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 1cbk_1_A DATA FIRST_RESID 1 DATA SEQUENCE MITAYIALGS NLNTPVEQLH AALKAISQLS NTHLVTTSSF YKSKPLGPQD DATA SEQUENCE QPDYVNAVAK IETELSPLKL LDELQRIENE QGRVRLRRWG ERTLDLDILL DATA SEQUENCE YGNEIIQNER LTIPHYDMHN REFVIVPLFE IASDLVLPNS QIITELVKQF DATA SEQUENCE ADHKMIKLNP 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 0.000 176.251 176.300 -0.081 0.000 1.140 1 M CA 0.000 55.277 55.300 -0.038 0.000 0.988 1 M CB 0.000 32.584 32.600 -0.027 0.000 1.302 2 I N 1.268 121.748 120.570 -0.150 0.000 2.603 2 I HA 0.741 4.912 4.170 0.001 0.000 0.300 2 I C -0.485 175.473 176.117 -0.264 0.000 1.017 2 I CA -0.057 61.091 61.300 -0.254 0.000 1.098 2 I CB 2.295 39.989 38.000 -0.512 0.000 1.279 2 I HN 0.617 nan 8.210 nan 0.000 0.437 3 T N 5.298 119.709 114.554 -0.238 0.000 2.743 3 T HA 0.744 5.095 4.350 0.001 0.000 0.293 3 T C -0.050 174.457 174.700 -0.322 0.000 0.945 3 T CA -0.207 61.739 62.100 -0.256 0.000 1.030 3 T CB 0.673 69.434 68.868 -0.179 0.000 0.912 3 T HN 0.887 nan 8.240 nan 0.000 0.483 4 A N 3.484 126.081 122.820 -0.372 0.000 2.384 4 A HA 0.824 5.145 4.320 0.001 0.000 0.312 4 A C -1.654 175.683 177.584 -0.412 0.000 1.113 4 A CA -0.765 51.118 52.037 -0.257 0.000 0.779 4 A CB 1.115 20.046 19.000 -0.114 0.000 1.307 4 A HN 0.776 nan 8.150 nan 0.000 0.436 5 Y N 0.215 120.521 120.300 0.011 0.000 2.376 5 Y HA 0.609 5.159 4.550 0.001 0.000 0.340 5 Y C -0.166 175.749 175.900 0.025 0.000 0.965 5 Y CA -0.301 57.807 58.100 0.013 0.000 1.078 5 Y CB 1.913 40.379 38.460 0.009 0.000 1.193 5 Y HN 0.482 nan 8.280 nan 0.000 0.452 6 I N 3.124 123.777 120.570 0.139 0.000 2.433 6 I HA 0.649 4.819 4.170 0.001 0.000 0.292 6 I C -0.380 175.786 176.117 0.082 0.000 1.001 6 I CA -0.958 60.395 61.300 0.088 0.000 1.119 6 I CB 1.714 39.741 38.000 0.045 0.000 1.289 6 I HN 0.679 nan 8.210 nan 0.000 0.438 7 A N 7.360 130.216 122.820 0.059 0.000 2.301 7 A HA 0.856 5.176 4.320 0.001 0.000 0.312 7 A C -0.899 176.695 177.584 0.016 0.000 1.182 7 A CA -0.310 51.751 52.037 0.041 0.000 0.826 7 A CB 0.526 19.545 19.000 0.032 0.000 1.134 7 A HN 0.572 nan 8.150 nan 0.000 0.501 8 L N 1.628 122.849 121.223 -0.004 0.000 2.381 8 L HA 0.822 5.163 4.340 0.001 0.000 0.268 8 L C 0.484 177.319 176.870 -0.057 0.000 0.997 8 L CA 0.039 54.852 54.840 -0.044 0.000 0.818 8 L CB 2.293 44.297 42.059 -0.092 0.000 1.310 8 L HN 0.878 nan 8.230 nan 0.000 0.416 9 G N 0.028 108.802 108.800 -0.043 0.000 2.718 9 G HA2 0.674 4.635 3.960 0.001 0.000 0.295 9 G HA3 0.674 4.635 3.960 0.001 0.000 0.295 9 G C -1.789 173.137 174.900 0.042 0.000 1.421 9 G CA -0.510 44.584 45.100 -0.010 0.000 0.902 9 G HN 0.562 nan 8.290 nan 0.000 0.501 10 S N -0.229 115.524 115.700 0.088 0.000 2.542 10 S HA 0.528 4.998 4.470 0.001 0.000 0.276 10 S C -0.775 173.702 174.600 -0.205 0.000 1.148 10 S CA -0.394 57.793 58.200 -0.021 0.000 0.886 10 S CB 1.482 64.634 63.200 -0.080 0.000 1.109 10 S HN 1.280 nan 8.310 nan 0.000 0.458 11 N N 4.139 122.584 118.700 -0.426 0.000 2.301 11 N HA 0.262 5.002 4.740 0.001 0.000 0.247 11 N C -0.932 174.380 175.510 -0.331 0.000 1.347 11 N CA -0.205 52.494 53.050 -0.586 0.000 0.844 11 N CB 0.154 37.860 38.487 -1.302 0.000 1.332 11 N HN 0.495 nan 8.380 nan 0.000 0.494 12 L N 0.543 121.642 121.223 -0.206 0.000 2.445 12 L HA 0.397 4.737 4.340 0.001 0.000 0.262 12 L C -0.863 175.957 176.870 -0.084 0.000 0.974 12 L CA -0.535 54.226 54.840 -0.131 0.000 0.822 12 L CB 1.650 43.643 42.059 -0.110 0.000 1.339 12 L HN -0.007 nan 8.230 nan 0.000 0.409 13 N N 1.781 120.444 118.700 -0.062 0.000 2.681 13 N HA -0.161 4.579 4.740 0.001 0.000 0.259 13 N C -0.416 175.076 175.510 -0.030 0.000 1.066 13 N CA 1.438 54.465 53.050 -0.038 0.000 0.717 13 N CB -1.169 37.300 38.487 -0.030 0.000 0.885 13 N HN 0.796 nan 8.380 nan 0.000 0.547 14 T N -2.480 112.056 114.554 -0.031 0.000 3.389 14 T HA -0.119 4.231 4.350 0.001 0.000 0.422 14 T C -1.322 173.366 174.700 -0.020 0.000 0.767 14 T CA 0.277 62.368 62.100 -0.015 0.000 2.199 14 T CB -0.444 68.429 68.868 0.007 0.000 1.700 14 T HN 0.199 nan 8.240 nan 0.000 0.698 15 P HA -0.147 nan 4.420 nan 0.000 0.216 15 P C 1.782 179.044 177.300 -0.064 0.000 1.157 15 P CA 0.756 63.812 63.100 -0.073 0.000 0.880 15 P CB 0.073 31.715 31.700 -0.096 0.000 0.791 16 V N -0.067 119.843 119.914 -0.006 0.000 2.332 16 V HA -0.260 3.860 4.120 0.001 0.000 0.248 16 V C 2.475 178.603 176.094 0.056 0.000 1.055 16 V CA 2.066 64.397 62.300 0.053 0.000 1.038 16 V CB -1.144 30.765 31.823 0.143 0.000 0.651 16 V HN 0.229 nan 8.190 nan 0.000 0.450 17 E N -0.478 119.780 120.200 0.097 0.000 2.072 17 E HA -0.230 4.120 4.350 0.001 0.000 0.191 17 E C 2.341 178.995 176.600 0.090 0.000 0.985 17 E CA 1.009 57.494 56.400 0.142 0.000 0.801 17 E CB -0.025 29.733 29.700 0.096 0.000 0.750 17 E HN 0.573 nan 8.360 nan 0.000 0.452 18 Q N 0.089 119.902 119.800 0.021 0.000 2.096 18 Q HA -0.187 4.153 4.340 0.001 0.000 0.204 18 Q C 2.325 178.314 176.000 -0.020 0.000 0.982 18 Q CA 0.952 56.752 55.803 -0.004 0.000 0.850 18 Q CB -0.245 28.471 28.738 -0.036 0.000 0.901 18 Q HN 0.297 nan 8.270 nan 0.000 0.422 19 L N 0.138 121.305 121.223 -0.092 0.000 2.056 19 L HA -0.159 4.181 4.340 0.001 0.000 0.207 19 L C 2.347 179.228 176.870 0.019 0.000 1.078 19 L CA 1.633 56.369 54.840 -0.174 0.000 0.749 19 L CB -0.949 40.755 42.059 -0.593 0.000 0.901 19 L HN 0.284 nan 8.230 nan 0.000 0.433 20 H N -0.880 118.301 119.070 0.184 0.000 2.353 20 H HA -0.008 4.548 4.556 0.001 0.000 0.300 20 H C 2.138 177.521 175.328 0.092 0.000 1.090 20 H CA 1.366 57.523 56.048 0.182 0.000 1.327 20 H CB -0.310 29.542 29.762 0.151 0.000 1.383 20 H HN 0.341 nan 8.280 nan 0.000 0.508 21 A N 1.000 123.931 122.820 0.184 0.000 1.902 21 A HA -0.060 4.261 4.320 0.001 0.000 0.217 21 A C 2.685 180.314 177.584 0.074 0.000 1.181 21 A CA 1.693 53.792 52.037 0.104 0.000 0.623 21 A CB -0.749 18.293 19.000 0.069 0.000 0.818 21 A HN 0.430 nan 8.150 nan 0.000 0.443 22 A N -0.366 122.489 122.820 0.058 0.000 1.930 22 A HA 0.021 4.341 4.320 0.001 0.000 0.217 22 A C 2.147 179.759 177.584 0.047 0.000 1.175 22 A CA 1.386 53.444 52.037 0.035 0.000 0.627 22 A CB -0.539 18.465 19.000 0.006 0.000 0.815 22 A HN 0.459 nan 8.150 nan 0.000 0.443 23 L N -0.564 120.707 121.223 0.080 0.000 2.056 23 L HA -0.181 4.159 4.340 0.001 0.000 0.207 23 L C 2.607 179.522 176.870 0.073 0.000 1.078 23 L CA 1.870 56.764 54.840 0.091 0.000 0.749 23 L CB -0.366 41.791 42.059 0.164 0.000 0.901 23 L HN 0.482 nan 8.230 nan 0.000 0.433 24 K N 0.517 120.966 120.400 0.083 0.000 2.026 24 K HA -0.204 4.116 4.320 0.001 0.000 0.208 24 K C 2.158 178.782 176.600 0.040 0.000 1.048 24 K CA 1.462 57.782 56.287 0.056 0.000 0.929 24 K CB -0.142 32.391 32.500 0.056 0.000 0.713 24 K HN 0.239 nan 8.250 nan 0.000 0.439 25 A N 1.398 124.241 122.820 0.038 0.000 1.908 25 A HA -0.151 4.170 4.320 0.001 0.000 0.218 25 A C 2.130 179.728 177.584 0.023 0.000 1.181 25 A CA 1.665 53.719 52.037 0.028 0.000 0.627 25 A CB -0.634 18.381 19.000 0.025 0.000 0.818 25 A HN 0.391 nan 8.150 nan 0.000 0.445 26 I N 0.679 121.263 120.570 0.023 0.000 2.226 26 I HA -0.267 3.904 4.170 0.001 0.000 0.245 26 I C 2.861 178.983 176.117 0.009 0.000 1.100 26 I CA 1.634 62.943 61.300 0.015 0.000 1.374 26 I CB -0.249 37.758 38.000 0.011 0.000 1.057 26 I HN 0.526 nan 8.210 nan 0.000 0.413 27 S N 0.222 115.928 115.700 0.011 0.000 2.442 27 S HA -0.225 4.245 4.470 0.001 0.000 0.236 27 S C 1.759 176.375 174.600 0.026 0.000 1.007 27 S CA 0.976 59.180 58.200 0.007 0.000 0.965 27 S CB -0.397 62.809 63.200 0.010 0.000 0.773 27 S HN 0.551 nan 8.310 nan 0.000 0.504 28 Q N 0.340 120.155 119.800 0.025 0.000 2.360 28 Q HA 0.362 4.702 4.340 0.001 0.000 0.202 28 Q C -0.147 175.868 176.000 0.025 0.000 0.915 28 Q CA -0.212 55.607 55.803 0.027 0.000 0.943 28 Q CB 0.006 28.758 28.738 0.023 0.000 1.064 28 Q HN 0.551 nan 8.270 nan 0.000 0.511 29 L N 1.543 122.781 121.223 0.024 0.000 2.490 29 L HA 0.038 4.379 4.340 0.001 0.000 0.274 29 L C 0.384 177.270 176.870 0.027 0.000 1.201 29 L CA -0.184 54.670 54.840 0.024 0.000 0.869 29 L CB 0.646 42.719 42.059 0.023 0.000 1.123 29 L HN 0.042 nan 8.230 nan 0.000 0.484 30 S N 2.786 118.500 115.700 0.024 0.000 2.568 30 S HA -0.012 4.459 4.470 0.001 0.000 0.282 30 S C 0.703 175.320 174.600 0.028 0.000 1.338 30 S CA -0.398 57.817 58.200 0.024 0.000 1.045 30 S CB 0.215 63.427 63.200 0.019 0.000 0.873 30 S HN 0.789 nan 8.310 nan 0.000 0.516 31 N N 0.506 119.223 118.700 0.027 0.000 2.708 31 N HA -0.145 4.595 4.740 0.001 0.000 0.249 31 N C -0.736 174.795 175.510 0.036 0.000 1.097 31 N CA 1.262 54.329 53.050 0.029 0.000 0.710 31 N CB -1.508 36.995 38.487 0.027 0.000 1.032 31 N HN 0.635 nan 8.380 nan 0.000 0.551 32 T N -0.478 114.104 114.554 0.046 0.000 2.933 32 T HA 0.325 4.675 4.350 0.001 0.000 0.305 32 T C -1.027 173.729 174.700 0.093 0.000 1.092 32 T CA -0.570 61.559 62.100 0.049 0.000 1.008 32 T CB 2.468 71.353 68.868 0.029 0.000 1.102 32 T HN 0.300 nan 8.240 nan 0.000 0.469 33 H N 1.942 120.999 119.070 -0.022 0.000 2.658 33 H HA 0.623 5.180 4.556 0.001 0.000 0.337 33 H C -1.212 174.100 175.328 -0.027 0.000 1.009 33 H CA -1.035 55.000 56.048 -0.021 0.000 1.231 33 H CB 0.848 30.595 29.762 -0.025 0.000 1.508 33 H HN 0.449 nan 8.280 nan 0.000 0.517 34 L N 6.763 127.697 121.223 -0.482 0.000 2.325 34 L HA 0.181 4.521 4.340 0.001 0.000 0.284 34 L C -0.149 176.325 176.870 -0.660 0.000 1.089 34 L CA 0.310 54.909 54.840 -0.401 0.000 0.836 34 L CB 0.130 42.075 42.059 -0.190 0.000 1.184 34 L HN 0.707 nan 8.230 nan 0.000 0.444 35 V N 3.289 122.939 119.914 -0.439 0.000 2.331 35 V HA 0.100 4.220 4.120 0.001 0.000 0.242 35 V C 1.056 177.076 176.094 -0.122 0.000 1.034 35 V CA 1.534 63.667 62.300 -0.279 0.000 1.027 35 V CB -0.386 31.362 31.823 -0.124 0.000 0.667 35 V HN 0.899 nan 8.190 nan 0.000 0.457 36 T N -1.641 112.866 114.554 -0.078 0.000 2.786 36 T HA 0.466 4.816 4.350 0.001 0.000 0.316 36 T C -1.379 173.336 174.700 0.026 0.000 1.503 36 T CA -0.224 61.870 62.100 -0.010 0.000 1.019 36 T CB 2.091 70.970 68.868 0.018 0.000 1.415 36 T HN 0.202 nan 8.240 nan 0.000 0.496 37 T N 2.205 116.799 114.554 0.067 0.000 2.916 37 T HA 0.612 4.962 4.350 0.001 0.000 0.298 37 T C 0.145 174.934 174.700 0.148 0.000 1.031 37 T CA -0.674 61.500 62.100 0.124 0.000 0.993 37 T CB 1.520 70.489 68.868 0.168 0.000 1.045 37 T HN 0.886 nan 8.240 nan 0.000 0.454 38 S N 2.253 118.068 115.700 0.192 0.000 2.617 38 S HA 0.442 4.912 4.470 0.001 0.000 0.255 38 S C 0.618 175.371 174.600 0.255 0.000 1.318 38 S CA -0.689 57.643 58.200 0.220 0.000 0.978 38 S CB 0.227 63.592 63.200 0.276 0.000 0.961 38 S HN 0.580 nan 8.310 nan 0.000 0.582 39 S N 0.319 116.149 115.700 0.215 0.000 2.596 39 S HA 0.405 4.875 4.470 0.001 0.000 0.260 39 S C -0.495 174.235 174.600 0.217 0.000 1.336 39 S CA -0.232 57.994 58.200 0.043 0.000 0.993 39 S CB -0.284 62.778 63.200 -0.229 0.000 0.923 39 S HN 0.479 nan 8.310 nan 0.000 0.567 40 F N 1.349 121.175 119.950 -0.205 0.000 2.408 40 F HA 0.436 4.964 4.527 0.000 0.000 0.344 40 F C -0.277 175.365 175.800 -0.264 0.000 1.112 40 F CA -1.333 56.599 58.000 -0.115 0.000 1.096 40 F CB 0.239 39.178 39.000 -0.103 0.000 1.129 40 F HN 0.387 nan 8.300 nan 0.000 0.486 41 Y N 1.574 121.967 120.300 0.155 0.000 2.376 41 Y HA 0.334 4.885 4.550 0.001 0.000 0.340 41 Y C 0.112 176.054 175.900 0.070 0.000 0.965 41 Y CA -1.105 57.058 58.100 0.105 0.000 1.078 41 Y CB 1.795 40.296 38.460 0.068 0.000 1.193 41 Y HN 0.414 nan 8.280 nan 0.000 0.452 42 K N 2.933 123.447 120.400 0.189 0.000 2.248 42 K HA 0.531 4.852 4.320 0.001 0.000 0.281 42 K C -0.649 176.038 176.600 0.145 0.000 1.054 42 K CA -0.215 56.147 56.287 0.126 0.000 0.903 42 K CB 0.450 33.004 32.500 0.090 0.000 1.077 42 K HN 0.763 nan 8.250 nan 0.000 0.474 43 S N 2.884 118.648 115.700 0.106 0.000 2.568 43 S HA 0.332 4.803 4.470 0.001 0.000 0.293 43 S C -0.771 173.871 174.600 0.070 0.000 1.089 43 S CA -1.126 57.130 58.200 0.094 0.000 0.945 43 S CB 1.475 64.708 63.200 0.055 0.000 1.077 43 S HN 0.645 nan 8.310 nan 0.000 0.485 44 K N 1.243 121.694 120.400 0.084 0.000 2.401 44 K HA 0.256 4.577 4.320 0.001 0.000 0.278 44 K C -2.543 174.093 176.600 0.060 0.000 1.018 44 K CA -1.363 54.972 56.287 0.080 0.000 0.981 44 K CB -0.161 32.390 32.500 0.085 0.000 0.933 44 K HN 0.340 nan 8.250 nan 0.000 0.477 45 P HA -0.061 nan 4.420 nan 0.000 0.268 45 P C -1.107 176.213 177.300 0.034 0.000 1.204 45 P CA -0.280 62.886 63.100 0.110 0.000 0.768 45 P CB 0.437 32.262 31.700 0.208 0.000 0.842 46 L N 3.688 124.891 121.223 -0.034 0.000 2.259 46 L HA 0.690 5.031 4.340 0.001 0.000 0.288 46 L C 0.498 177.394 176.870 0.044 0.000 1.051 46 L CA 0.777 55.646 54.840 0.049 0.000 0.824 46 L CB -0.445 41.724 42.059 0.182 0.000 1.206 46 L HN 0.717 nan 8.230 nan 0.000 0.429 47 G N 4.293 113.082 108.800 -0.019 0.000 2.270 47 G HA2 -0.017 3.943 3.960 0.001 0.000 0.268 47 G HA3 -0.017 3.943 3.960 0.001 0.000 0.268 47 G C -3.062 171.833 174.900 -0.008 0.000 1.312 47 G CA -0.718 44.354 45.100 -0.047 0.000 1.050 47 G HN 0.475 nan 8.290 nan 0.000 0.474 48 P HA 0.197 nan 4.420 nan 0.000 0.265 48 P C 0.341 177.670 177.300 0.049 0.000 1.187 48 P CA 0.242 63.363 63.100 0.036 0.000 0.766 48 P CB 0.556 32.299 31.700 0.071 0.000 0.820 49 Q N 1.366 121.184 119.800 0.030 0.000 2.424 49 Q HA -0.040 4.300 4.340 0.001 0.000 0.204 49 Q C 0.244 176.263 176.000 0.032 0.000 0.933 49 Q CA 0.826 56.650 55.803 0.034 0.000 0.929 49 Q CB -0.142 28.609 28.738 0.023 0.000 1.037 49 Q HN 0.592 nan 8.270 nan 0.000 0.511 50 D N 0.984 121.401 120.400 0.029 0.000 3.038 50 D HA -0.012 4.628 4.640 0.001 0.000 0.243 50 D C 0.125 176.435 176.300 0.017 0.000 1.245 50 D CA -0.058 53.954 54.000 0.020 0.000 0.871 50 D CB -0.425 40.385 40.800 0.017 0.000 1.089 50 D HN 0.232 nan 8.370 nan 0.000 0.464 51 Q N -1.667 118.144 119.800 0.018 0.000 2.456 51 Q HA 0.647 4.987 4.340 0.001 0.000 0.284 51 Q C -3.200 172.778 176.000 -0.036 0.000 1.061 51 Q CA -2.157 53.641 55.803 -0.007 0.000 0.799 51 Q CB 1.435 30.184 28.738 0.019 0.000 1.445 51 Q HN -0.206 nan 8.270 nan 0.000 0.411 52 P HA 0.120 nan 4.420 nan 0.000 0.272 52 P C -0.948 176.268 177.300 -0.140 0.000 1.230 52 P CA -0.169 62.863 63.100 -0.114 0.000 0.788 52 P CB 0.390 32.001 31.700 -0.149 0.000 0.949 53 D N 0.289 120.648 120.400 -0.069 0.000 2.400 53 D HA 0.058 4.699 4.640 0.001 0.000 0.238 53 D C -0.153 176.095 176.300 -0.087 0.000 1.157 53 D CA 0.622 54.619 54.000 -0.005 0.000 0.889 53 D CB 0.029 40.841 40.800 0.021 0.000 1.199 53 D HN 0.242 nan 8.370 nan 0.000 0.436 54 Y N -0.299 119.929 120.300 -0.121 0.000 2.354 54 Y HA 0.379 4.929 4.550 0.001 0.000 0.322 54 Y C 0.442 176.267 175.900 -0.126 0.000 1.253 54 Y CA -0.648 57.356 58.100 -0.160 0.000 1.272 54 Y CB 1.074 39.358 38.460 -0.293 0.000 1.255 54 Y HN -0.027 nan 8.280 nan 0.000 0.500 55 V N 2.847 122.776 119.914 0.025 0.000 2.409 55 V HA 0.386 4.506 4.120 0.001 0.000 0.291 55 V C -0.897 175.151 176.094 -0.077 0.000 1.020 55 V CA -0.970 61.314 62.300 -0.026 0.000 0.848 55 V CB 1.252 33.029 31.823 -0.077 0.000 0.990 55 V HN 0.770 nan 8.190 nan 0.000 0.430 56 N N 2.277 120.956 118.700 -0.035 0.000 2.292 56 N HA 0.923 5.664 4.740 0.001 0.000 0.303 56 N C -0.666 174.843 175.510 -0.002 0.000 1.140 56 N CA -0.340 52.694 53.050 -0.027 0.000 0.788 56 N CB 2.382 40.911 38.487 0.070 0.000 1.361 56 N HN 0.942 nan 8.380 nan 0.000 0.489 57 A N 0.391 123.191 122.820 -0.033 0.000 2.586 57 A HA 0.754 5.074 4.320 0.001 0.000 0.290 57 A C -1.820 175.797 177.584 0.056 0.000 1.086 57 A CA -0.498 51.567 52.037 0.047 0.000 0.665 57 A CB 1.064 20.008 19.000 -0.093 0.000 1.279 57 A HN 0.355 nan 8.150 nan 0.000 0.423 58 V N 0.113 120.094 119.914 0.111 0.000 2.686 58 V HA 0.750 4.871 4.120 0.001 0.000 0.306 58 V C 0.142 176.321 176.094 0.142 0.000 1.065 58 V CA -0.053 62.316 62.300 0.114 0.000 0.894 58 V CB 1.541 33.432 31.823 0.113 0.000 1.004 58 V HN 1.707 nan 8.190 nan 0.000 0.424 59 A N 4.017 126.909 122.820 0.120 0.000 2.340 59 A HA 0.833 5.154 4.320 0.001 0.000 0.331 59 A C -0.548 177.059 177.584 0.038 0.000 1.140 59 A CA -0.729 51.358 52.037 0.082 0.000 0.801 59 A CB 1.427 20.453 19.000 0.044 0.000 1.234 59 A HN 0.768 nan 8.150 nan 0.000 0.469 60 K N 2.412 122.786 120.400 -0.043 0.000 2.235 60 K HA 0.669 4.989 4.320 0.001 0.000 0.266 60 K C -0.953 175.499 176.600 -0.247 0.000 0.980 60 K CA -0.426 55.702 56.287 -0.265 0.000 0.849 60 K CB 0.668 33.047 32.500 -0.200 0.000 1.098 60 K HN 0.744 nan 8.250 nan 0.000 0.445 61 I N -0.342 120.051 120.570 -0.295 0.000 3.002 61 I HA 0.520 4.691 4.170 0.001 0.000 0.310 61 I C -1.186 174.816 176.117 -0.192 0.000 1.087 61 I CA -0.962 60.216 61.300 -0.204 0.000 1.017 61 I CB 2.377 40.299 38.000 -0.130 0.000 1.226 61 I HN 0.524 nan 8.210 nan 0.000 0.443 62 E N 1.961 122.099 120.200 -0.103 0.000 2.185 62 E HA 0.497 4.848 4.350 0.001 0.000 0.261 62 E C -1.136 175.445 176.600 -0.032 0.000 0.879 62 E CA -0.568 55.793 56.400 -0.065 0.000 0.756 62 E CB 2.305 32.014 29.700 0.015 0.000 1.152 62 E HN 0.682 nan 8.360 nan 0.000 0.416 63 T N 1.434 115.951 114.554 -0.061 0.000 2.896 63 T HA 0.252 4.603 4.350 0.001 0.000 0.297 63 T C -0.177 174.518 174.700 -0.009 0.000 1.108 63 T CA -0.451 61.639 62.100 -0.017 0.000 1.004 63 T CB 1.431 70.303 68.868 0.007 0.000 1.159 63 T HN 0.454 nan 8.240 nan 0.000 0.499 64 E N 1.547 121.763 120.200 0.027 0.000 2.526 64 E HA 0.271 4.622 4.350 0.001 0.000 0.208 64 E C 0.002 176.648 176.600 0.077 0.000 0.997 64 E CA -0.126 56.299 56.400 0.042 0.000 0.961 64 E CB 0.495 30.212 29.700 0.028 0.000 1.030 64 E HN 0.480 nan 8.360 nan 0.000 0.483 65 L N 2.341 123.621 121.223 0.094 0.000 2.426 65 L HA 0.089 4.430 4.340 0.001 0.000 0.271 65 L C 0.999 177.976 176.870 0.178 0.000 1.169 65 L CA -0.364 54.539 54.840 0.105 0.000 0.836 65 L CB 0.662 42.775 42.059 0.089 0.000 1.112 65 L HN 0.067 nan 8.230 nan 0.000 0.465 66 S N 2.455 118.215 115.700 0.099 0.000 2.608 66 S HA 0.209 4.679 4.470 0.001 0.000 0.261 66 S C -1.846 172.689 174.600 -0.107 0.000 1.314 66 S CA -1.054 57.169 58.200 0.039 0.000 0.992 66 S CB 0.895 64.089 63.200 -0.011 0.000 0.935 66 S HN 0.416 nan 8.310 nan 0.000 0.564 67 P HA -0.063 nan 4.420 nan 0.000 0.215 67 P C 1.447 178.621 177.300 -0.211 0.000 1.157 67 P CA 1.150 63.918 63.100 -0.553 0.000 0.868 67 P CB -0.076 31.210 31.700 -0.689 0.000 0.788 68 L N -1.031 120.103 121.223 -0.149 0.000 2.201 68 L HA -0.119 4.222 4.340 0.001 0.000 0.212 68 L C 2.270 179.113 176.870 -0.044 0.000 1.105 68 L CA 1.394 56.186 54.840 -0.080 0.000 0.775 68 L CB -0.585 41.436 42.059 -0.064 0.000 0.913 68 L HN -0.018 nan 8.230 nan 0.000 0.440 69 K N -0.275 120.106 120.400 -0.032 0.000 2.116 69 K HA -0.137 4.184 4.320 0.001 0.000 0.203 69 K C 2.003 178.608 176.600 0.008 0.000 1.052 69 K CA 0.792 57.075 56.287 -0.006 0.000 0.952 69 K CB -0.111 32.393 32.500 0.007 0.000 0.729 69 K HN 0.083 nan 8.250 nan 0.000 0.446 70 L N 1.540 122.773 121.223 0.018 0.000 2.046 70 L HA -0.141 4.199 4.340 0.001 0.000 0.208 70 L C 2.058 178.940 176.870 0.019 0.000 1.077 70 L CA 1.338 56.203 54.840 0.041 0.000 0.747 70 L CB -0.536 41.580 42.059 0.095 0.000 0.896 70 L HN 0.066 nan 8.230 nan 0.000 0.432 71 L N -0.320 120.901 121.223 -0.003 0.000 2.017 71 L HA -0.213 4.128 4.340 0.001 0.000 0.208 71 L C 2.101 178.968 176.870 -0.005 0.000 1.073 71 L CA 1.967 56.803 54.840 -0.007 0.000 0.745 71 L CB -1.080 40.965 42.059 -0.023 0.000 0.894 71 L HN 0.307 nan 8.230 nan 0.000 0.432 72 D N -0.374 120.022 120.400 -0.007 0.000 2.116 72 D HA -0.191 4.450 4.640 0.001 0.000 0.193 72 D C 2.119 178.420 176.300 0.001 0.000 0.998 72 D CA 1.350 55.347 54.000 -0.004 0.000 0.836 72 D CB -0.056 40.742 40.800 -0.004 0.000 0.951 72 D HN 0.411 nan 8.370 nan 0.000 0.449 73 E N 0.271 120.474 120.200 0.006 0.000 2.072 73 E HA -0.080 4.270 4.350 0.001 0.000 0.191 73 E C 2.532 179.137 176.600 0.009 0.000 0.985 73 E CA 0.260 56.666 56.400 0.010 0.000 0.801 73 E CB -0.314 29.395 29.700 0.016 0.000 0.750 73 E HN 0.376 nan 8.360 nan 0.000 0.452 74 L N 0.649 121.878 121.223 0.010 0.000 2.093 74 L HA -0.188 4.153 4.340 0.001 0.000 0.208 74 L C 2.564 179.435 176.870 0.002 0.000 1.085 74 L CA 1.099 55.944 54.840 0.008 0.000 0.755 74 L CB -0.401 41.664 42.059 0.010 0.000 0.904 74 L HN 0.116 nan 8.230 nan 0.000 0.435 75 Q N -0.378 119.422 119.800 -0.001 0.000 2.119 75 Q HA -0.212 4.129 4.340 0.001 0.000 0.201 75 Q C 2.287 178.285 176.000 -0.003 0.000 0.972 75 Q CA 1.144 56.944 55.803 -0.005 0.000 0.847 75 Q CB -0.121 28.613 28.738 -0.008 0.000 0.903 75 Q HN 0.389 nan 8.270 nan 0.000 0.433 76 R N 0.892 121.392 120.500 -0.000 0.000 2.081 76 R HA -0.120 4.221 4.340 0.001 0.000 0.235 76 R C 2.078 178.380 176.300 0.002 0.000 1.131 76 R CA 1.096 57.197 56.100 0.001 0.000 0.960 76 R CB -0.133 30.169 30.300 0.003 0.000 0.856 76 R HN 0.215 nan 8.270 nan 0.000 0.436 77 I N 0.848 121.421 120.570 0.004 0.000 2.226 77 I HA -0.254 3.916 4.170 0.001 0.000 0.245 77 I C 2.081 178.200 176.117 0.003 0.000 1.100 77 I CA 1.542 62.846 61.300 0.006 0.000 1.374 77 I CB -0.248 37.757 38.000 0.009 0.000 1.057 77 I HN 0.305 nan 8.210 nan 0.000 0.413 78 E N 0.662 120.861 120.200 -0.001 0.000 2.077 78 E HA -0.210 4.141 4.350 0.001 0.000 0.193 78 E C 1.909 178.506 176.600 -0.005 0.000 0.989 78 E CA 1.123 57.520 56.400 -0.005 0.000 0.800 78 E CB -0.141 29.554 29.700 -0.008 0.000 0.746 78 E HN 0.475 nan 8.360 nan 0.000 0.452 79 N N 1.085 119.782 118.700 -0.004 0.000 2.106 79 N HA -0.145 4.596 4.740 0.001 0.000 0.188 79 N C 1.526 177.035 175.510 -0.002 0.000 1.029 79 N CA 1.047 54.095 53.050 -0.004 0.000 0.848 79 N CB -0.131 38.353 38.487 -0.004 0.000 1.007 79 N HN 0.285 nan 8.380 nan 0.000 0.423 80 E N 0.424 120.625 120.200 0.000 0.000 2.347 80 E HA -0.122 4.228 4.350 0.001 0.000 0.196 80 E C 1.267 177.869 176.600 0.003 0.000 1.008 80 E CA 0.299 56.700 56.400 0.002 0.000 0.852 80 E CB 0.005 29.708 29.700 0.004 0.000 0.783 80 E HN 0.406 nan 8.360 nan 0.000 0.505 81 Q N 0.062 119.863 119.800 0.002 0.000 2.320 81 Q HA 0.073 4.413 4.340 0.001 0.000 0.201 81 Q C 0.418 176.418 176.000 -0.001 0.000 0.910 81 Q CA 0.294 56.099 55.803 0.003 0.000 0.946 81 Q CB 0.416 29.156 28.738 0.004 0.000 1.062 81 Q HN 0.288 nan 8.270 nan 0.000 0.503 82 G N 2.217 111.016 108.800 -0.003 0.000 2.295 82 G HA2 -0.354 3.606 3.960 0.001 0.000 0.287 82 G HA3 -0.354 3.606 3.960 0.001 0.000 0.287 82 G C -0.194 174.701 174.900 -0.009 0.000 1.055 82 G CA 0.498 45.595 45.100 -0.005 0.000 0.922 82 G HN 0.448 nan 8.290 nan 0.000 0.503 83 R N -0.423 120.071 120.500 -0.010 0.000 2.504 83 R HA 0.321 4.661 4.340 0.001 0.000 0.291 83 R C -0.230 176.062 176.300 -0.014 0.000 0.974 83 R CA 0.168 56.260 56.100 -0.013 0.000 1.077 83 R CB 0.327 30.619 30.300 -0.013 0.000 0.926 83 R HN 0.144 nan 8.270 nan 0.000 0.407 84 V N 5.842 125.746 119.914 -0.016 0.000 2.656 84 V HA 0.442 4.563 4.120 0.001 0.000 0.307 84 V C -0.307 175.777 176.094 -0.017 0.000 1.051 84 V CA -0.771 61.519 62.300 -0.017 0.000 0.893 84 V CB 1.852 33.665 31.823 -0.017 0.000 0.999 84 V HN 0.759 nan 8.190 nan 0.000 0.426 85 R N 3.705 124.196 120.500 -0.016 0.000 2.476 85 R HA 0.525 4.865 4.340 0.001 0.000 0.305 85 R C 0.141 176.435 176.300 -0.009 0.000 0.965 85 R CA -0.607 55.486 56.100 -0.013 0.000 0.867 85 R CB 1.530 31.818 30.300 -0.021 0.000 1.176 85 R HN 0.755 nan 8.270 nan 0.000 0.447 86 L N 3.663 124.884 121.223 -0.003 0.000 2.341 86 L HA 0.102 4.443 4.340 0.001 0.000 0.214 86 L C 0.530 177.407 176.870 0.011 0.000 1.115 86 L CA 0.716 55.557 54.840 0.001 0.000 0.820 86 L CB -0.265 41.793 42.059 -0.001 0.000 0.944 86 L HN 0.580 nan 8.230 nan 0.000 0.452 87 R N -1.462 119.049 120.500 0.019 0.000 2.753 87 R HA 0.302 4.642 4.340 0.001 0.000 0.272 87 R C -0.855 175.462 176.300 0.028 0.000 1.034 87 R CA -0.940 55.178 56.100 0.031 0.000 0.869 87 R CB 0.977 31.310 30.300 0.055 0.000 1.264 87 R HN -0.188 nan 8.270 nan 0.000 0.481 88 R N 0.874 121.384 120.500 0.017 0.000 2.570 88 R HA -0.029 4.312 4.340 0.001 0.000 0.277 88 R C -0.443 175.916 176.300 0.098 0.000 1.039 88 R CA 1.034 57.094 56.100 -0.067 0.000 1.065 88 R CB 0.176 30.416 30.300 -0.101 0.000 0.964 88 R HN 0.804 nan 8.270 nan 0.000 0.428 89 W N 0.118 121.434 121.300 0.028 0.000 2.902 89 W HA -0.256 4.404 4.660 0.000 0.000 0.278 89 W C 0.664 177.219 176.519 0.060 0.000 1.066 89 W CA 0.546 57.910 57.345 0.032 0.000 0.570 89 W CB -1.778 27.698 29.460 0.026 0.000 2.092 89 W HN 0.797 nan 8.180 nan 0.000 1.423 90 G N -0.267 108.667 108.800 0.224 0.000 2.890 90 G HA2 0.557 4.518 3.960 0.001 0.000 0.189 90 G HA3 0.557 4.518 3.960 0.001 0.000 0.189 90 G C -0.403 174.589 174.900 0.153 0.000 1.342 90 G CA -0.763 44.444 45.100 0.178 0.000 1.026 90 G HN -0.005 nan 8.290 nan 0.000 0.579 91 E N 0.449 120.686 120.200 0.061 0.000 2.452 91 E HA 0.323 4.673 4.350 0.001 0.000 0.261 91 E C 0.474 177.070 176.600 -0.006 0.000 0.987 91 E CA 0.593 56.980 56.400 -0.021 0.000 0.926 91 E CB 0.355 30.021 29.700 -0.057 0.000 0.934 91 E HN 0.537 nan 8.360 nan 0.000 0.452 92 R N 0.371 120.852 120.500 -0.033 0.000 2.604 92 R HA 0.293 4.634 4.340 0.001 0.000 0.270 92 R C 0.093 176.366 176.300 -0.045 0.000 1.052 92 R CA -0.556 55.537 56.100 -0.011 0.000 0.902 92 R CB 0.704 31.028 30.300 0.041 0.000 1.233 92 R HN 0.558 nan 8.270 nan 0.000 0.455 93 T N -0.482 114.049 114.554 -0.038 0.000 2.951 93 T HA 0.065 4.415 4.350 0.001 0.000 0.268 93 T C 0.709 175.387 174.700 -0.036 0.000 1.073 93 T CA 0.737 62.810 62.100 -0.045 0.000 1.134 93 T CB -0.078 68.771 68.868 -0.033 0.000 0.884 93 T HN 0.472 nan 8.240 nan 0.000 0.479 94 L N -0.097 121.115 121.223 -0.019 0.000 2.703 94 L HA 0.595 4.935 4.340 0.001 0.000 0.257 94 L C -2.622 174.244 176.870 -0.007 0.000 0.923 94 L CA -0.530 54.301 54.840 -0.015 0.000 0.936 94 L CB 2.439 44.485 42.059 -0.021 0.000 1.482 94 L HN -0.138 nan 8.230 nan 0.000 0.432 95 D N 3.874 124.271 120.400 -0.005 0.000 2.863 95 D HA 0.639 5.279 4.640 0.001 0.000 0.245 95 D C -1.307 174.984 176.300 -0.015 0.000 1.211 95 D CA 0.134 54.128 54.000 -0.011 0.000 0.888 95 D CB 2.366 43.160 40.800 -0.010 0.000 1.483 95 D HN 0.520 nan 8.370 nan 0.000 0.533 96 L N 2.469 123.684 121.223 -0.014 0.000 2.333 96 L HA 0.519 4.859 4.340 0.001 0.000 0.280 96 L C -0.604 176.263 176.870 -0.005 0.000 1.004 96 L CA -0.729 54.107 54.840 -0.007 0.000 0.820 96 L CB 1.728 43.786 42.059 -0.002 0.000 1.247 96 L HN 0.147 nan 8.230 nan 0.000 0.416 97 D N 4.130 124.531 120.400 0.003 0.000 2.787 97 D HA 0.416 5.057 4.640 0.001 0.000 0.246 97 D C -0.334 175.984 176.300 0.030 0.000 1.150 97 D CA -0.341 53.660 54.000 0.003 0.000 0.864 97 D CB 3.103 43.890 40.800 -0.021 0.000 1.481 97 D HN 0.287 nan 8.370 nan 0.000 0.509 98 I N 3.026 123.620 120.570 0.040 0.000 2.421 98 I HA 0.038 4.208 4.170 0.001 0.000 0.291 98 I C 1.699 177.866 176.117 0.084 0.000 1.089 98 I CA -0.114 61.231 61.300 0.075 0.000 1.354 98 I CB 0.737 38.786 38.000 0.082 0.000 1.413 98 I HN 0.272 nan 8.210 nan 0.000 0.513 99 L N 6.627 127.917 121.223 0.111 0.000 2.102 99 L HA 0.176 4.516 4.340 0.001 0.000 0.202 99 L C 0.339 177.292 176.870 0.138 0.000 1.076 99 L CA 0.983 55.892 54.840 0.114 0.000 0.761 99 L CB -0.026 42.105 42.059 0.121 0.000 0.921 99 L HN 0.456 nan 8.230 nan 0.000 0.444 100 L N -1.983 119.357 121.223 0.196 0.000 2.445 100 L HA 0.336 4.676 4.340 0.001 0.000 0.262 100 L C -1.562 175.452 176.870 0.239 0.000 0.974 100 L CA -0.641 54.328 54.840 0.214 0.000 0.822 100 L CB 2.535 44.751 42.059 0.262 0.000 1.339 100 L HN -0.169 nan 8.230 nan 0.000 0.409 101 Y N 2.094 122.443 120.300 0.081 0.000 2.594 101 Y HA 0.568 5.119 4.550 0.001 0.000 0.338 101 Y C 0.619 176.550 175.900 0.052 0.000 1.019 101 Y CA 0.387 58.516 58.100 0.049 0.000 1.306 101 Y CB 1.027 39.506 38.460 0.031 0.000 1.094 101 Y HN 0.822 nan 8.280 nan 0.000 0.534 102 G N 4.118 112.837 108.800 -0.136 0.000 2.574 102 G HA2 -0.389 3.571 3.960 0.001 0.000 0.286 102 G HA3 -0.389 3.571 3.960 0.001 0.000 0.286 102 G C 0.546 175.481 174.900 0.058 0.000 1.212 102 G CA 0.508 45.565 45.100 -0.072 0.000 0.979 102 G HN 0.587 nan 8.290 nan 0.000 0.557 103 N N 2.133 120.875 118.700 0.069 0.000 2.234 103 N HA 0.154 4.894 4.740 0.001 0.000 0.227 103 N C 0.203 175.776 175.510 0.105 0.000 1.151 103 N CA 0.361 53.462 53.050 0.084 0.000 0.865 103 N CB 0.316 38.842 38.487 0.064 0.000 1.066 103 N HN 0.665 nan 8.380 nan 0.000 0.515 104 E N 0.352 120.639 120.200 0.145 0.000 2.373 104 E HA 0.275 4.626 4.350 0.001 0.000 0.263 104 E C -0.048 176.626 176.600 0.123 0.000 1.073 104 E CA 0.041 56.532 56.400 0.150 0.000 0.894 104 E CB 1.705 31.537 29.700 0.221 0.000 1.008 104 E HN 0.107 nan 8.360 nan 0.000 0.420 105 I N 3.562 124.187 120.570 0.093 0.000 2.382 105 I HA 0.318 4.488 4.170 0.001 0.000 0.285 105 I C -0.568 175.578 176.117 0.049 0.000 1.007 105 I CA -0.391 60.956 61.300 0.078 0.000 1.142 105 I CB 0.720 38.775 38.000 0.091 0.000 1.289 105 I HN 0.285 nan 8.210 nan 0.000 0.453 106 I N 6.526 127.112 120.570 0.027 0.000 2.439 106 I HA 0.314 4.484 4.170 0.001 0.000 0.285 106 I C -0.718 175.395 176.117 -0.006 0.000 1.021 106 I CA -0.570 60.727 61.300 -0.005 0.000 1.091 106 I CB 1.537 39.508 38.000 -0.048 0.000 1.242 106 I HN 0.436 nan 8.210 nan 0.000 0.439 107 Q N 7.307 127.105 119.800 -0.003 0.000 2.533 107 Q HA 0.401 4.742 4.340 0.001 0.000 0.251 107 Q C -1.196 174.798 176.000 -0.010 0.000 0.966 107 Q CA -0.387 55.413 55.803 -0.005 0.000 0.714 107 Q CB 2.155 30.899 28.738 0.010 0.000 1.284 107 Q HN 0.866 nan 8.270 nan 0.000 0.478 108 N N -0.692 117.998 118.700 -0.017 0.000 3.439 108 N HA 0.315 5.055 4.740 0.001 0.000 0.343 108 N C 0.350 175.850 175.510 -0.016 0.000 1.597 108 N CA -0.622 52.417 53.050 -0.017 0.000 0.733 108 N CB 1.078 39.552 38.487 -0.023 0.000 1.973 108 N HN -0.001 nan 8.380 nan 0.000 0.646 109 E N 0.257 120.447 120.200 -0.016 0.000 2.118 109 E HA -0.105 4.245 4.350 0.001 0.000 0.195 109 E C 1.314 177.906 176.600 -0.015 0.000 0.992 109 E CA 1.401 57.792 56.400 -0.014 0.000 0.804 109 E CB 0.054 29.746 29.700 -0.014 0.000 0.741 109 E HN 0.448 nan 8.360 nan 0.000 0.458 110 R N -0.975 119.513 120.500 -0.019 0.000 2.279 110 R HA 0.286 4.626 4.340 0.001 0.000 0.195 110 R C 0.572 176.861 176.300 -0.018 0.000 0.905 110 R CA 0.003 56.092 56.100 -0.019 0.000 1.044 110 R CB 0.828 31.113 30.300 -0.024 0.000 1.056 110 R HN -0.027 nan 8.270 nan 0.000 0.535 111 L N 0.254 121.463 121.223 -0.023 0.000 2.354 111 L HA 0.464 4.804 4.340 0.001 0.000 0.269 111 L C -0.606 176.257 176.870 -0.013 0.000 1.005 111 L CA -0.622 54.206 54.840 -0.020 0.000 0.819 111 L CB 2.627 44.659 42.059 -0.045 0.000 1.311 111 L HN -0.160 nan 8.230 nan 0.000 0.423 112 T N 3.234 117.788 114.554 0.001 0.000 3.133 112 T HA 0.538 4.888 4.350 0.001 0.000 0.368 112 T C -0.484 174.209 174.700 -0.012 0.000 1.190 112 T CA -0.144 61.948 62.100 -0.013 0.000 1.282 112 T CB 0.084 68.947 68.868 -0.009 0.000 1.042 112 T HN 0.245 nan 8.240 nan 0.000 0.536 113 I N 3.831 124.387 120.570 -0.024 0.000 2.439 113 I HA 0.367 4.537 4.170 0.001 0.000 0.283 113 I C -2.619 173.471 176.117 -0.045 0.000 1.023 113 I CA -2.613 58.674 61.300 -0.022 0.000 1.100 113 I CB 2.638 40.654 38.000 0.027 0.000 1.238 113 I HN 0.191 nan 8.210 nan 0.000 0.445 114 P HA 0.088 nan 4.420 nan 0.000 0.274 114 P C -0.879 176.138 177.300 -0.471 0.000 1.246 114 P CA -0.140 62.753 63.100 -0.346 0.000 0.795 114 P CB 0.472 31.790 31.700 -0.637 0.000 1.006 115 H N 1.573 120.354 119.070 -0.481 0.000 2.718 115 H HA 0.206 4.763 4.556 0.001 0.000 0.295 115 H C 0.273 175.268 175.328 -0.556 0.000 1.051 115 H CA -0.301 55.539 56.048 -0.346 0.000 1.260 115 H CB -0.020 29.642 29.762 -0.168 0.000 1.403 115 H HN 0.381 nan 8.280 nan 0.000 0.488 116 Y N 2.320 122.459 120.300 -0.267 0.000 2.315 116 Y HA -0.189 4.361 4.550 0.001 0.000 0.288 116 Y C 1.975 177.759 175.900 -0.194 0.000 1.154 116 Y CA 0.905 58.755 58.100 -0.417 0.000 1.229 116 Y CB 0.185 38.515 38.460 -0.216 0.000 0.980 116 Y HN 0.521 nan 8.280 nan 0.000 0.540 117 D N -0.191 120.335 120.400 0.209 0.000 2.218 117 D HA -0.146 4.494 4.640 0.001 0.000 0.204 117 D C 1.870 178.196 176.300 0.044 0.000 0.976 117 D CA 1.144 55.245 54.000 0.169 0.000 0.853 117 D CB -0.189 40.777 40.800 0.277 0.000 0.939 117 D HN 0.431 nan 8.370 nan 0.000 0.481 118 M N -0.553 119.029 119.600 -0.030 0.000 2.476 118 M HA -0.063 4.417 4.480 0.001 0.000 0.262 118 M C 1.359 177.678 176.300 0.032 0.000 1.079 118 M CA 0.865 56.111 55.300 -0.089 0.000 1.104 118 M CB -0.284 32.246 32.600 -0.116 0.000 1.409 118 M HN 0.167 nan 8.290 nan 0.000 0.467 119 H N -0.619 118.454 119.070 0.005 0.000 2.555 119 H HA 0.068 4.625 4.556 0.001 0.000 0.269 119 H C 0.950 176.347 175.328 0.114 0.000 0.988 119 H CA 0.009 56.080 56.048 0.039 0.000 1.178 119 H CB 0.112 29.931 29.762 0.094 0.000 1.373 119 H HN 0.348 nan 8.280 nan 0.000 0.588 120 N N 0.826 119.638 118.700 0.187 0.000 2.270 120 N HA 0.050 4.790 4.740 0.001 0.000 0.198 120 N C -0.197 175.366 175.510 0.089 0.000 1.117 120 N CA 0.186 53.374 53.050 0.230 0.000 0.845 120 N CB 0.501 39.066 38.487 0.130 0.000 0.980 120 N HN 0.277 nan 8.380 nan 0.000 0.486 121 R N 1.123 121.474 120.500 -0.248 0.000 2.255 121 R HA 0.108 4.448 4.340 0.001 0.000 0.326 121 R C 1.235 176.827 176.300 -1.180 0.000 0.986 121 R CA -0.264 55.377 56.100 -0.765 0.000 0.847 121 R CB 1.121 30.780 30.300 -1.069 0.000 1.111 121 R HN 0.345 nan 8.270 nan 0.000 0.452 122 E N 3.337 122.758 120.200 -1.299 0.000 2.118 122 E HA -0.232 4.119 4.350 0.001 0.000 0.195 122 E C 0.716 176.800 176.600 -0.861 0.000 0.992 122 E CA 1.486 57.027 56.400 -1.432 0.000 0.804 122 E CB -0.309 28.966 29.700 -0.708 0.000 0.741 122 E HN 0.694 nan 8.360 nan 0.000 0.458 123 F N -0.325 119.337 119.950 -0.479 0.000 2.802 123 F HA 0.256 4.783 4.527 0.001 0.000 0.300 123 F C 1.411 177.028 175.800 -0.305 0.000 1.168 123 F CA -0.179 57.606 58.000 -0.360 0.000 1.433 123 F CB -0.008 38.859 39.000 -0.222 0.000 1.115 123 F HN -0.149 nan 8.300 nan 0.000 0.582 124 V N -0.049 119.573 119.914 -0.487 0.000 2.854 124 V HA -0.004 4.116 4.120 0.001 0.000 0.236 124 V C 2.316 178.248 176.094 -0.269 0.000 1.157 124 V CA 0.341 62.466 62.300 -0.292 0.000 1.187 124 V CB 0.081 31.720 31.823 -0.307 0.000 0.949 124 V HN 0.156 nan 8.190 nan 0.000 0.488 125 I N 0.338 120.688 120.570 -0.366 0.000 2.353 125 I HA -0.118 4.052 4.170 0.001 0.000 0.248 125 I C 2.466 178.488 176.117 -0.157 0.000 1.119 125 I CA 1.391 62.565 61.300 -0.211 0.000 1.417 125 I CB -0.857 37.114 38.000 -0.048 0.000 1.078 125 I HN 0.136 nan 8.210 nan 0.000 0.421 126 V N 2.167 121.890 119.914 -0.319 0.000 2.295 126 V HA -0.151 3.969 4.120 0.001 0.000 0.246 126 V C -0.155 175.813 176.094 -0.209 0.000 1.049 126 V CA 2.135 64.277 62.300 -0.263 0.000 1.024 126 V CB -1.857 29.618 31.823 -0.580 0.000 0.648 126 V HN 0.259 nan 8.190 nan 0.000 0.447 127 P HA -0.118 nan 4.420 nan 0.000 0.216 127 P C 1.918 179.226 177.300 0.013 0.000 1.153 127 P CA 1.058 64.097 63.100 -0.102 0.000 0.848 127 P CB -0.079 31.593 31.700 -0.047 0.000 0.787 128 L N -1.091 120.114 121.223 -0.029 0.000 2.042 128 L HA -0.137 4.203 4.340 0.001 0.000 0.210 128 L C 2.227 179.100 176.870 0.004 0.000 1.076 128 L CA 1.811 56.622 54.840 -0.048 0.000 0.749 128 L CB -1.581 40.394 42.059 -0.141 0.000 0.893 128 L HN -0.140 nan 8.230 nan 0.000 0.432 129 F N 0.649 120.539 119.950 -0.099 0.000 2.216 129 F HA -0.199 4.329 4.527 0.001 0.000 0.300 129 F C 2.470 178.266 175.800 -0.008 0.000 1.085 129 F CA 1.916 59.882 58.000 -0.057 0.000 1.326 129 F CB -0.418 38.561 39.000 -0.035 0.000 1.027 129 F HN 0.403 nan 8.300 nan 0.000 0.497 130 E N 0.614 120.765 120.200 -0.082 0.000 2.153 130 E HA -0.203 4.147 4.350 0.001 0.000 0.194 130 E C 1.957 178.494 176.600 -0.103 0.000 0.988 130 E CA 1.743 58.067 56.400 -0.126 0.000 0.811 130 E CB -0.338 29.409 29.700 0.078 0.000 0.746 130 E HN 0.671 nan 8.360 nan 0.000 0.466 131 I N -3.543 117.011 120.570 -0.026 0.000 4.018 131 I HA 0.422 4.592 4.170 0.001 0.000 0.337 131 I C 0.386 176.525 176.117 0.036 0.000 1.327 131 I CA -0.088 61.228 61.300 0.027 0.000 1.100 131 I CB 1.060 39.129 38.000 0.114 0.000 1.025 131 I HN -0.003 nan 8.210 nan 0.000 0.396 132 A N 1.289 124.088 122.820 -0.036 0.000 3.422 132 A HA 0.401 4.722 4.320 0.001 0.000 0.271 132 A C 1.109 178.668 177.584 -0.042 0.000 1.104 132 A CA 0.094 52.119 52.037 -0.020 0.000 0.899 132 A CB -0.256 18.687 19.000 -0.095 0.000 1.309 132 A HN 0.329 nan 8.150 nan 0.000 0.580 133 S N 0.328 115.959 115.700 -0.115 0.000 2.419 133 S HA -0.164 4.306 4.470 0.001 0.000 0.235 133 S C 0.776 175.437 174.600 0.102 0.000 1.019 133 S CA 1.677 59.787 58.200 -0.150 0.000 0.982 133 S CB -0.261 62.782 63.200 -0.261 0.000 0.789 133 S HN 0.732 nan 8.310 nan 0.000 0.490 134 D N -0.118 120.321 120.400 0.064 0.000 2.650 134 D HA 0.290 4.931 4.640 0.001 0.000 0.265 134 D C -0.072 176.258 176.300 0.050 0.000 1.339 134 D CA -0.753 53.292 54.000 0.075 0.000 0.816 134 D CB -0.614 40.217 40.800 0.051 0.000 1.091 134 D HN 0.338 nan 8.370 nan 0.000 0.483 135 L N 0.916 122.161 121.223 0.037 0.000 2.490 135 L HA 0.253 4.594 4.340 0.001 0.000 0.274 135 L C -0.629 176.237 176.870 -0.007 0.000 1.201 135 L CA 0.073 54.910 54.840 -0.004 0.000 0.869 135 L CB 1.076 43.085 42.059 -0.083 0.000 1.123 135 L HN -0.024 nan 8.230 nan 0.000 0.484 136 V N 6.520 126.432 119.914 -0.003 0.000 2.409 136 V HA 0.351 4.472 4.120 0.001 0.000 0.291 136 V C 0.374 176.466 176.094 -0.002 0.000 1.020 136 V CA -0.767 61.533 62.300 0.000 0.000 0.848 136 V CB 1.419 33.252 31.823 0.016 0.000 0.990 136 V HN 0.651 nan 8.190 nan 0.000 0.430 137 L N 5.907 127.123 121.223 -0.013 0.000 2.472 137 L HA 0.251 4.591 4.340 0.001 0.000 0.260 137 L C -1.206 175.701 176.870 0.061 0.000 1.209 137 L CA -1.352 53.490 54.840 0.003 0.000 0.817 137 L CB 0.524 42.571 42.059 -0.020 0.000 1.106 137 L HN 0.403 nan 8.230 nan 0.000 0.479 138 P HA -0.129 nan 4.420 nan 0.000 0.219 138 P C 0.587 177.967 177.300 0.134 0.000 1.146 138 P CA 1.012 64.179 63.100 0.111 0.000 0.808 138 P CB -0.011 31.763 31.700 0.123 0.000 0.779 139 N N -1.088 117.724 118.700 0.187 0.000 2.370 139 N HA -0.002 4.738 4.740 0.001 0.000 0.198 139 N C 0.423 175.988 175.510 0.091 0.000 1.156 139 N CA 0.833 53.981 53.050 0.163 0.000 0.839 139 N CB -0.842 37.788 38.487 0.237 0.000 0.989 139 N HN 0.120 nan 8.380 nan 0.000 0.468 140 S N -2.844 112.900 115.700 0.074 0.000 2.857 140 S HA -0.282 4.189 4.470 0.001 0.000 0.268 140 S C -0.056 174.563 174.600 0.031 0.000 1.297 140 S CA 0.550 58.777 58.200 0.044 0.000 1.280 140 S CB -2.317 60.902 63.200 0.031 0.000 1.562 140 S HN 0.596 nan 8.310 nan 0.000 0.661 141 Q N 0.902 120.727 119.800 0.041 0.000 2.394 141 Q HA 0.637 4.978 4.340 0.001 0.000 0.248 141 Q C 0.213 176.210 176.000 -0.006 0.000 0.992 141 Q CA 0.332 56.146 55.803 0.018 0.000 0.888 141 Q CB 0.590 29.348 28.738 0.033 0.000 1.257 141 Q HN 0.658 nan 8.270 nan 0.000 0.462 142 I N 1.871 122.430 120.570 -0.019 0.000 2.392 142 I HA 0.060 4.231 4.170 0.001 0.000 0.295 142 I C 1.080 177.168 176.117 -0.048 0.000 0.985 142 I CA -0.398 60.888 61.300 -0.023 0.000 1.221 142 I CB 1.138 39.130 38.000 -0.013 0.000 1.366 142 I HN 0.681 nan 8.210 nan 0.000 0.467 143 I N 3.936 124.483 120.570 -0.038 0.000 2.264 143 I HA -0.292 3.878 4.170 0.001 0.000 0.248 143 I C 2.516 178.547 176.117 -0.143 0.000 1.111 143 I CA 2.282 63.550 61.300 -0.053 0.000 1.382 143 I CB -0.106 37.925 38.000 0.052 0.000 1.060 143 I HN 0.877 nan 8.210 nan 0.000 0.418 144 T N -2.480 112.014 114.554 -0.100 0.000 2.881 144 T HA -0.127 4.224 4.350 0.001 0.000 0.270 144 T C 1.755 176.324 174.700 -0.218 0.000 1.068 144 T CA 1.239 63.216 62.100 -0.205 0.000 1.131 144 T CB -0.349 68.498 68.868 -0.035 0.000 0.871 144 T HN 0.332 nan 8.240 nan 0.000 0.479 145 E N 1.404 121.516 120.200 -0.146 0.000 2.060 145 E HA 0.177 4.527 4.350 0.001 0.000 0.189 145 E C 2.395 178.893 176.600 -0.170 0.000 0.974 145 E CA 0.513 56.833 56.400 -0.134 0.000 0.808 145 E CB -0.532 29.116 29.700 -0.087 0.000 0.768 145 E HN 0.485 nan 8.360 nan 0.000 0.453 146 L N 0.633 121.765 121.223 -0.151 0.000 2.079 146 L HA -0.136 4.204 4.340 0.001 0.000 0.210 146 L C 2.523 179.274 176.870 -0.197 0.000 1.081 146 L CA 0.804 55.560 54.840 -0.140 0.000 0.752 146 L CB -0.474 41.542 42.059 -0.072 0.000 0.896 146 L HN 0.011 nan 8.230 nan 0.000 0.433 147 V N -0.391 119.380 119.914 -0.237 0.000 2.970 147 V HA -0.163 3.958 4.120 0.001 0.000 0.260 147 V C 2.484 178.427 176.094 -0.252 0.000 1.100 147 V CA 1.158 63.333 62.300 -0.208 0.000 1.122 147 V CB -0.380 31.114 31.823 -0.548 0.000 0.721 147 V HN 0.351 nan 8.190 nan 0.000 0.483 148 K N -0.116 120.109 120.400 -0.291 0.000 2.044 148 K HA -0.288 4.032 4.320 0.001 0.000 0.210 148 K C 2.034 178.465 176.600 -0.281 0.000 1.049 148 K CA 2.127 58.273 56.287 -0.235 0.000 0.927 148 K CB -0.461 31.920 32.500 -0.199 0.000 0.713 148 K HN 0.599 nan 8.250 nan 0.000 0.443 149 Q N -0.439 119.062 119.800 -0.499 0.000 2.297 149 Q HA -0.136 4.204 4.340 0.001 0.000 0.208 149 Q C 0.461 176.111 176.000 -0.582 0.000 0.981 149 Q CA 1.196 56.610 55.803 -0.647 0.000 0.876 149 Q CB 0.093 28.220 28.738 -1.019 0.000 0.921 149 Q HN 0.214 nan 8.270 nan 0.000 0.446 150 F N -1.504 118.426 119.950 -0.034 0.000 2.647 150 F HA 0.395 4.922 4.527 0.001 0.000 0.300 150 F C 1.366 177.230 175.800 0.106 0.000 1.106 150 F CA -0.050 57.965 58.000 0.025 0.000 1.313 150 F CB -0.256 38.726 39.000 -0.030 0.000 1.007 150 F HN 0.010 nan 8.300 nan 0.000 0.536 151 A N -0.392 122.504 122.820 0.127 0.000 2.019 151 A HA -0.131 4.190 4.320 0.001 0.000 0.219 151 A C 1.456 179.085 177.584 0.075 0.000 1.164 151 A CA 1.675 53.772 52.037 0.101 0.000 0.644 151 A CB -0.348 18.663 19.000 0.017 0.000 0.805 151 A HN 0.207 nan 8.150 nan 0.000 0.449 152 D N -0.573 119.869 120.400 0.071 0.000 2.525 152 D HA 0.152 4.792 4.640 0.001 0.000 0.229 152 D C -0.095 176.221 176.300 0.027 0.000 1.202 152 D CA -0.211 53.798 54.000 0.014 0.000 0.828 152 D CB -0.391 40.419 40.800 0.017 0.000 1.008 152 D HN 0.802 nan 8.370 nan 0.000 0.493 153 H N -0.690 118.447 119.070 0.111 0.000 2.871 153 H HA 0.161 4.717 4.556 0.001 0.000 0.355 153 H C 0.396 175.784 175.328 0.099 0.000 1.092 153 H CA 0.155 56.271 56.048 0.113 0.000 1.420 153 H CB 0.883 30.711 29.762 0.110 0.000 1.400 153 H HN -0.272 nan 8.280 nan 0.000 0.604 154 K N 2.843 123.352 120.400 0.182 0.000 2.498 154 K HA 0.172 4.492 4.320 0.001 0.000 0.207 154 K C -0.164 176.575 176.600 0.231 0.000 1.033 154 K CA -0.161 56.199 56.287 0.121 0.000 1.138 154 K CB 0.303 32.857 32.500 0.090 0.000 0.860 154 K HN 0.609 nan 8.250 nan 0.000 0.490 155 M N 1.368 121.257 119.600 0.481 0.000 2.248 155 M HA 0.117 4.598 4.480 0.001 0.000 0.337 155 M C 0.111 176.627 176.300 0.360 0.000 1.121 155 M CA 0.119 55.660 55.300 0.401 0.000 1.155 155 M CB 0.498 33.326 32.600 0.380 0.000 1.514 155 M HN -0.110 nan 8.290 nan 0.000 0.452 156 I N 2.551 123.273 120.570 0.252 0.000 2.321 156 I HA 0.220 4.390 4.170 0.001 0.000 0.291 156 I C 0.105 176.290 176.117 0.114 0.000 0.998 156 I CA -0.463 60.936 61.300 0.165 0.000 1.227 156 I CB 1.054 39.114 38.000 0.100 0.000 1.368 156 I HN 0.617 nan 8.210 nan 0.000 0.466 157 K N 7.445 127.871 120.400 0.043 0.000 2.292 157 K HA 0.399 4.719 4.320 0.001 0.000 0.290 157 K C -0.386 176.142 176.600 -0.120 0.000 1.083 157 K CA -0.350 55.818 56.287 -0.199 0.000 0.918 157 K CB 0.365 32.759 32.500 -0.176 0.000 1.089 157 K HN 0.494 nan 8.250 nan 0.000 0.473 158 L N 3.031 124.186 121.223 -0.114 0.000 2.470 158 L HA 0.214 4.555 4.340 0.001 0.000 0.243 158 L C 0.573 177.394 176.870 -0.081 0.000 1.227 158 L CA -0.429 54.382 54.840 -0.048 0.000 0.824 158 L CB 0.299 42.369 42.059 0.019 0.000 1.175 158 L HN 0.799 nan 8.230 nan 0.000 0.503 159 N N 0.518 119.183 118.700 -0.060 0.000 2.875 159 N HA 0.299 5.039 4.740 0.001 0.000 0.253 159 N C -2.687 172.789 175.510 -0.057 0.000 1.296 159 N CA -0.767 52.237 53.050 -0.077 0.000 0.816 159 N CB 1.349 39.801 38.487 -0.058 0.000 1.504 159 N HN 0.589 nan 8.380 nan 0.000 0.582 160 P HA 0.000 nan 4.420 nan 0.000 0.216 160 P CA 0.000 63.014 63.100 -0.143 0.000 0.800 160 P CB 0.000 31.636 31.700 -0.107 0.000 0.726