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 3lx0_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATSTKKLHKE PATLIKAIDG NTVKLMYKGQ PMTFRLLLVD TPEXXXXXXF DATA SEQUENCE NEKYGPEASA FTKKMVENAK KIEVEFDKGQ RTDKYGRGLA YIYADGKMVN DATA SEQUENCE EALVRQGLAK VAYVYKGNNT HEQLLRKAEA QAKKEKLNIW SE 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.587 177.584 0.006 0.000 1.274 1 A CA 0.000 52.040 52.037 0.005 0.000 0.836 1 A CB 0.000 19.003 19.000 0.006 0.000 0.831 2 T N -1.056 113.502 114.554 0.006 0.000 2.916 2 T HA 0.872 5.861 4.350 1.065 0.000 0.292 2 T C -0.009 174.696 174.700 0.009 0.000 1.055 2 T CA -0.447 61.657 62.100 0.007 0.000 1.009 2 T CB 1.794 70.666 68.868 0.006 0.000 1.118 2 T HN 0.939 nan 8.240 nan 0.000 0.497 3 S N 0.428 116.134 115.700 0.010 0.000 2.739 3 S HA 0.838 5.947 4.470 1.065 0.000 0.306 3 S C 0.325 174.934 174.600 0.015 0.000 1.115 3 S CA -0.745 57.462 58.200 0.013 0.000 0.985 3 S CB 1.541 64.749 63.200 0.013 0.000 1.133 3 S HN 1.127 nan 8.310 nan 0.000 0.541 4 T N -0.108 114.458 114.554 0.020 0.000 2.897 4 T HA 0.501 5.490 4.350 1.065 0.000 0.278 4 T C -0.394 174.323 174.700 0.029 0.000 0.981 4 T CA -0.874 61.241 62.100 0.025 0.000 0.973 4 T CB 0.323 69.210 68.868 0.031 0.000 1.092 4 T HN 0.212 nan 8.240 nan 0.000 0.543 5 K N 1.406 121.827 120.400 0.035 0.000 2.401 5 K HA 0.205 5.164 4.320 1.065 0.000 0.278 5 K C 0.213 176.855 176.600 0.070 0.000 1.018 5 K CA -0.468 55.844 56.287 0.042 0.000 0.981 5 K CB 0.920 33.440 32.500 0.034 0.000 0.933 5 K HN 0.530 nan 8.250 nan 0.000 0.477 6 K N 3.646 124.086 120.400 0.067 0.000 2.298 6 K HA 0.150 5.109 4.320 1.065 0.000 0.280 6 K C 0.147 176.839 176.600 0.153 0.000 1.032 6 K CA -0.097 56.241 56.287 0.086 0.000 0.958 6 K CB 0.081 32.619 32.500 0.063 0.000 0.978 6 K HN 0.484 nan 8.250 nan 0.000 0.472 7 L N 4.593 125.907 121.223 0.151 0.000 2.558 7 L HA -0.061 4.918 4.340 1.065 0.000 0.301 7 L C 0.548 177.564 176.870 0.244 0.000 1.267 7 L CA 0.664 55.624 54.840 0.200 0.000 0.854 7 L CB -0.243 41.903 42.059 0.146 0.000 1.103 7 L HN 0.909 nan 8.230 nan 0.000 0.522 8 H N -0.749 118.388 119.070 0.112 0.000 3.016 8 H HA 0.528 5.728 4.556 1.074 0.000 0.362 8 H C -1.503 173.872 175.328 0.078 0.000 1.233 8 H CA -1.278 54.814 56.048 0.073 0.000 1.124 8 H CB 1.149 30.952 29.762 0.069 0.000 1.850 8 H HN 0.302 nan 8.280 nan 0.000 0.549 9 K N 1.212 121.578 120.400 -0.057 0.000 2.201 9 K HA 0.289 5.248 4.320 1.065 0.000 0.278 9 K C -0.724 175.870 176.600 -0.011 0.000 1.027 9 K CA -0.675 55.547 56.287 -0.107 0.000 0.909 9 K CB 1.529 33.919 32.500 -0.183 0.000 1.062 9 K HN 0.598 nan 8.250 nan 0.000 0.465 10 E N 3.772 123.966 120.200 -0.009 0.000 2.199 10 E HA 0.343 5.332 4.350 1.065 0.000 0.269 10 E C -2.710 173.944 176.600 0.090 0.000 0.899 10 E CA -2.559 53.908 56.400 0.111 0.000 0.772 10 E CB 1.396 31.248 29.700 0.253 0.000 1.155 10 E HN 0.148 nan 8.360 nan 0.000 0.408 11 P HA 0.426 nan 4.420 nan 0.000 0.274 11 P C -1.441 175.916 177.300 0.095 0.000 1.237 11 P CA -0.303 62.832 63.100 0.058 0.000 0.793 11 P CB 1.347 33.070 31.700 0.038 0.000 0.977 12 A N 0.805 123.668 122.820 0.072 0.000 2.602 12 A HA 0.747 5.706 4.320 1.065 0.000 0.290 12 A C -1.160 176.461 177.584 0.061 0.000 1.114 12 A CA -0.387 51.715 52.037 0.109 0.000 0.683 12 A CB 0.934 20.011 19.000 0.128 0.000 1.281 12 A HN 0.381 nan 8.150 nan 0.000 0.416 13 T N 1.189 115.788 114.554 0.075 0.000 2.829 13 T HA 0.489 5.478 4.350 1.065 0.000 0.280 13 T C -0.363 174.370 174.700 0.054 0.000 0.999 13 T CA -0.360 61.770 62.100 0.050 0.000 0.983 13 T CB 1.133 70.029 68.868 0.046 0.000 0.968 13 T HN 0.802 nan 8.240 nan 0.000 0.446 14 L N 4.199 125.443 121.223 0.034 0.000 2.559 14 L HA 0.210 5.189 4.340 1.065 0.000 0.274 14 L C 0.601 177.496 176.870 0.041 0.000 1.205 14 L CA 0.708 55.569 54.840 0.035 0.000 0.907 14 L CB -0.243 41.826 42.059 0.018 0.000 1.153 14 L HN 0.739 nan 8.230 nan 0.000 0.490 15 I N 3.594 124.196 120.570 0.053 0.000 2.681 15 I HA 0.102 4.911 4.170 1.065 0.000 0.247 15 I C 0.229 176.364 176.117 0.029 0.000 1.091 15 I CA 0.350 61.675 61.300 0.043 0.000 1.442 15 I CB -0.052 37.980 38.000 0.054 0.000 1.219 15 I HN 0.716 nan 8.210 nan 0.000 0.451 16 K N 0.548 120.967 120.400 0.032 0.000 2.589 16 K HA 0.643 5.602 4.320 1.065 0.000 0.265 16 K C -1.310 175.302 176.600 0.020 0.000 0.935 16 K CA -0.788 55.510 56.287 0.018 0.000 0.850 16 K CB 1.506 34.010 32.500 0.007 0.000 1.372 16 K HN -0.059 nan 8.250 nan 0.000 0.420 17 A N 3.333 126.159 122.820 0.011 0.000 2.440 17 A HA 0.429 5.388 4.320 1.065 0.000 0.251 17 A C 0.449 178.033 177.584 -0.000 0.000 1.089 17 A CA -0.596 51.449 52.037 0.013 0.000 0.779 17 A CB -0.304 18.703 19.000 0.012 0.000 1.022 17 A HN 0.788 nan 8.150 nan 0.000 0.492 18 I N 0.301 120.873 120.570 0.003 0.000 2.900 18 I HA 0.170 4.979 4.170 1.065 0.000 0.251 18 I C 0.500 176.598 176.117 -0.030 0.000 1.102 18 I CA 0.752 62.041 61.300 -0.019 0.000 1.457 18 I CB 0.101 38.094 38.000 -0.011 0.000 1.285 18 I HN 0.880 nan 8.210 nan 0.000 0.459 19 D N -1.297 119.107 120.400 0.006 0.000 2.946 19 D HA 0.161 5.440 4.640 1.065 0.000 0.337 19 D C 0.855 177.197 176.300 0.070 0.000 1.332 19 D CA -0.013 54.006 54.000 0.032 0.000 0.935 19 D CB 0.182 40.999 40.800 0.029 0.000 1.440 19 D HN -0.040 nan 8.370 nan 0.000 0.540 20 G N -0.868 107.991 108.800 0.097 0.000 2.448 20 G HA2 -0.164 4.435 3.960 1.065 0.000 0.219 20 G HA3 -0.164 4.435 3.960 1.065 0.000 0.219 20 G C 0.761 175.710 174.900 0.081 0.000 1.127 20 G CA 1.304 46.465 45.100 0.102 0.000 0.766 20 G HN 0.716 nan 8.290 nan 0.000 0.552 21 N N -0.983 117.756 118.700 0.065 0.000 2.291 21 N HA 0.195 5.574 4.740 1.065 0.000 0.244 21 N C -0.511 175.027 175.510 0.046 0.000 1.216 21 N CA -0.258 52.825 53.050 0.056 0.000 0.879 21 N CB 0.654 39.176 38.487 0.058 0.000 1.167 21 N HN -0.051 nan 8.380 nan 0.000 0.515 22 T N -0.036 114.546 114.554 0.047 0.000 3.032 22 T HA 0.571 5.560 4.350 1.065 0.000 0.312 22 T C -1.009 173.722 174.700 0.052 0.000 1.078 22 T CA -0.774 61.354 62.100 0.047 0.000 1.028 22 T CB 1.960 70.843 68.868 0.024 0.000 1.091 22 T HN 0.185 nan 8.240 nan 0.000 0.457 23 V N 0.199 120.162 119.914 0.081 0.000 2.841 23 V HA 0.791 5.550 4.120 1.065 0.000 0.310 23 V C -0.908 175.269 176.094 0.137 0.000 1.090 23 V CA -1.136 61.214 62.300 0.084 0.000 0.930 23 V CB 2.159 34.018 31.823 0.060 0.000 1.014 23 V HN 0.832 nan 8.190 nan 0.000 0.425 24 K N 3.708 124.171 120.400 0.105 0.000 2.213 24 K HA 0.804 5.763 4.320 1.065 0.000 0.270 24 K C -1.410 175.282 176.600 0.153 0.000 1.002 24 K CA -0.659 55.704 56.287 0.127 0.000 0.868 24 K CB 1.313 33.851 32.500 0.064 0.000 1.093 24 K HN 0.854 nan 8.250 nan 0.000 0.454 25 L N 3.483 124.854 121.223 0.247 0.000 2.354 25 L HA 0.498 5.477 4.340 1.065 0.000 0.264 25 L C -0.555 176.464 176.870 0.248 0.000 1.008 25 L CA -1.336 53.640 54.840 0.227 0.000 0.819 25 L CB 1.848 44.041 42.059 0.223 0.000 1.339 25 L HN 0.590 nan 8.230 nan 0.000 0.420 26 M N 2.776 122.487 119.600 0.184 0.000 2.108 26 M HA 0.253 5.372 4.480 1.065 0.000 0.347 26 M C -1.394 175.050 176.300 0.240 0.000 1.326 26 M CA -0.007 55.398 55.300 0.175 0.000 1.126 26 M CB -0.083 32.578 32.600 0.102 0.000 1.606 26 M HN 0.357 nan 8.290 nan 0.000 0.462 27 Y N 5.056 125.449 120.300 0.156 0.000 2.328 27 Y HA 0.379 5.568 4.550 1.065 0.000 0.333 27 Y C 0.007 175.991 175.900 0.139 0.000 0.958 27 Y CA -0.735 57.473 58.100 0.181 0.000 1.167 27 Y CB 0.832 39.496 38.460 0.340 0.000 1.151 27 Y HN 0.818 nan 8.280 nan 0.000 0.470 28 K N 4.786 124.962 120.400 -0.374 0.000 3.071 28 K HA -0.251 4.708 4.320 1.065 0.000 0.262 28 K C 0.861 177.405 176.600 -0.093 0.000 0.977 28 K CA 1.033 57.154 56.287 -0.277 0.000 0.721 28 K CB -1.688 30.564 32.500 -0.415 0.000 1.293 28 K HN 1.327 nan 8.250 nan 0.000 0.475 29 G N -0.669 108.115 108.800 -0.026 0.000 2.157 29 G HA2 -0.283 4.316 3.960 1.065 0.000 0.248 29 G HA3 -0.283 4.316 3.960 1.065 0.000 0.248 29 G C -0.289 174.631 174.900 0.034 0.000 0.979 29 G CA 0.419 45.524 45.100 0.007 0.000 0.650 29 G HN 0.303 nan 8.290 nan 0.000 0.529 30 Q N -0.433 119.406 119.800 0.066 0.000 2.372 30 Q HA 0.467 5.446 4.340 1.065 0.000 0.273 30 Q C -2.952 173.121 176.000 0.122 0.000 1.078 30 Q CA -1.960 53.892 55.803 0.081 0.000 0.806 30 Q CB 2.520 31.302 28.738 0.074 0.000 1.332 30 Q HN 0.129 nan 8.270 nan 0.000 0.435 31 P HA 0.205 nan 4.420 nan 0.000 0.271 31 P C -0.736 176.609 177.300 0.074 0.000 1.216 31 P CA 0.110 63.265 63.100 0.092 0.000 0.771 31 P CB 0.484 32.217 31.700 0.053 0.000 0.864 32 M N 2.074 121.719 119.600 0.075 0.000 2.324 32 M HA 0.320 5.439 4.480 1.065 0.000 0.288 32 M C -1.149 175.050 176.300 -0.168 0.000 1.097 32 M CA -0.249 54.983 55.300 -0.114 0.000 0.928 32 M CB 1.762 34.208 32.600 -0.255 0.000 1.648 32 M HN 0.087 nan 8.290 nan 0.000 0.460 33 T N 4.925 119.360 114.554 -0.198 0.000 2.761 33 T HA 0.432 5.421 4.350 1.065 0.000 0.296 33 T C -0.966 173.565 174.700 -0.281 0.000 0.934 33 T CA 0.244 62.268 62.100 -0.126 0.000 1.091 33 T CB -0.143 68.684 68.868 -0.068 0.000 0.896 33 T HN 0.376 nan 8.240 nan 0.000 0.515 34 F N 2.659 122.589 119.950 -0.033 0.000 2.415 34 F HA 0.545 5.722 4.527 1.083 0.000 0.348 34 F C 0.609 176.377 175.800 -0.053 0.000 1.119 34 F CA -1.132 56.831 58.000 -0.061 0.000 1.069 34 F CB 1.234 40.168 39.000 -0.109 0.000 1.124 34 F HN 0.250 nan 8.300 nan 0.000 0.472 35 R N 3.849 124.408 120.500 0.098 0.000 2.265 35 R HA 0.481 5.460 4.340 1.065 0.000 0.319 35 R C -1.245 175.076 176.300 0.035 0.000 1.006 35 R CA -0.460 55.667 56.100 0.046 0.000 0.880 35 R CB 0.405 30.705 30.300 -0.001 0.000 1.077 35 R HN 0.716 nan 8.270 nan 0.000 0.454 36 L N 5.685 126.920 121.223 0.020 0.000 2.455 36 L HA 0.158 5.137 4.340 1.065 0.000 0.272 36 L C 0.320 177.173 176.870 -0.029 0.000 1.174 36 L CA -0.174 54.657 54.840 -0.015 0.000 0.869 36 L CB 0.270 42.335 42.059 0.010 0.000 1.130 36 L HN 0.495 nan 8.230 nan 0.000 0.474 37 L N 5.276 126.419 121.223 -0.132 0.000 2.456 37 L HA 0.031 5.010 4.340 1.065 0.000 0.272 37 L C 0.975 177.872 176.870 0.044 0.000 1.189 37 L CA 0.020 54.787 54.840 -0.123 0.000 0.846 37 L CB 0.363 42.145 42.059 -0.461 0.000 1.111 37 L HN 0.655 nan 8.230 nan 0.000 0.475 38 L N 1.523 122.824 121.223 0.131 0.000 4.759 38 L HA -0.175 4.804 4.340 1.065 0.000 0.419 38 L C -0.360 176.610 176.870 0.167 0.000 1.093 38 L CA 0.245 55.194 54.840 0.181 0.000 1.037 38 L CB -1.978 40.221 42.059 0.233 0.000 2.095 38 L HN 0.556 nan 8.230 nan 0.000 0.739 39 V N -4.241 115.776 119.914 0.172 0.000 3.007 39 V HA 0.939 5.698 4.120 1.065 0.000 0.311 39 V C -0.995 175.211 176.094 0.186 0.000 1.120 39 V CA -0.610 61.776 62.300 0.144 0.000 0.980 39 V CB 2.882 34.763 31.823 0.097 0.000 1.033 39 V HN 0.121 nan 8.190 nan 0.000 0.429 40 D N 1.793 122.277 120.400 0.139 0.000 2.863 40 D HA 0.675 5.954 4.640 1.065 0.000 0.245 40 D C -0.178 176.157 176.300 0.059 0.000 1.211 40 D CA 0.230 54.318 54.000 0.146 0.000 0.888 40 D CB 2.366 43.286 40.800 0.199 0.000 1.483 40 D HN 1.168 nan 8.370 nan 0.000 0.533 41 T N 0.766 115.353 114.554 0.055 0.000 2.934 41 T HA 0.750 5.739 4.350 1.065 0.000 0.283 41 T C -2.411 172.304 174.700 0.025 0.000 1.005 41 T CA -1.844 60.267 62.100 0.018 0.000 1.041 41 T CB 1.363 70.250 68.868 0.032 0.000 1.042 41 T HN 0.083 nan 8.240 nan 0.000 0.505 42 P HA 0.259 nan 4.420 nan 0.000 0.269 42 P C 0.140 177.468 177.300 0.046 0.000 1.215 42 P CA -0.341 62.769 63.100 0.017 0.000 0.780 42 P CB 0.367 32.078 31.700 0.019 0.000 0.898 51 N N 1.449 120.135 118.700 -0.024 0.000 2.353 51 N HA 0.082 5.461 4.740 1.065 0.000 0.185 51 N C -0.175 175.263 175.510 -0.121 0.000 1.098 51 N CA 0.354 53.340 53.050 -0.107 0.000 0.872 51 N CB 0.338 38.821 38.487 -0.006 0.000 0.970 51 N HN 0.497 nan 8.380 nan 0.000 0.467 52 E N 1.007 121.150 120.200 -0.095 0.000 2.312 52 E HA 0.164 5.153 4.350 1.065 0.000 0.259 52 E C 0.034 176.542 176.600 -0.153 0.000 1.122 52 E CA -0.562 55.780 56.400 -0.096 0.000 0.922 52 E CB 1.367 31.038 29.700 -0.048 0.000 1.109 52 E HN -0.092 nan 8.360 nan 0.000 0.442 53 K N 0.970 121.267 120.400 -0.172 0.000 2.451 53 K HA -0.084 4.874 4.320 1.065 0.000 0.280 53 K C -0.820 175.624 176.600 -0.260 0.000 1.020 53 K CA 0.309 56.404 56.287 -0.320 0.000 1.008 53 K CB 0.070 32.347 32.500 -0.371 0.000 0.917 53 K HN 0.576 nan 8.250 nan 0.000 0.478 54 Y N 0.257 120.485 120.300 -0.121 0.000 4.884 54 Y HA -0.279 4.911 4.550 1.066 0.000 0.276 54 Y C 1.397 177.238 175.900 -0.099 0.000 0.915 54 Y CA 1.052 59.086 58.100 -0.110 0.000 1.768 54 Y CB -2.098 36.285 38.460 -0.128 0.000 1.172 54 Y HN 0.888 nan 8.280 nan 0.000 0.470 55 G N 0.235 109.017 108.800 -0.031 0.000 2.459 55 G HA2 -0.202 4.397 3.960 1.065 0.000 0.217 55 G HA3 -0.202 4.397 3.960 1.065 0.000 0.217 55 G C -0.542 174.354 174.900 -0.007 0.000 1.183 55 G CA 1.717 46.801 45.100 -0.026 0.000 0.776 55 G HN 0.413 nan 8.290 nan 0.000 0.552 56 P HA 0.032 nan 4.420 nan 0.000 0.219 56 P C 1.411 178.772 177.300 0.103 0.000 1.150 56 P CA 1.137 64.198 63.100 -0.067 0.000 0.814 56 P CB 0.101 31.631 31.700 -0.284 0.000 0.787 57 E N -0.261 119.980 120.200 0.069 0.000 2.106 57 E HA -0.097 4.892 4.350 1.065 0.000 0.192 57 E C 2.126 178.817 176.600 0.152 0.000 0.984 57 E CA 1.388 57.860 56.400 0.120 0.000 0.806 57 E CB -1.079 28.699 29.700 0.130 0.000 0.750 57 E HN 0.122 nan 8.360 nan 0.000 0.458 58 A N 0.300 123.190 122.820 0.117 0.000 1.873 58 A HA -0.178 4.781 4.320 1.065 0.000 0.215 58 A C 2.344 180.033 177.584 0.175 0.000 1.186 58 A CA 1.732 53.832 52.037 0.104 0.000 0.616 58 A CB -0.713 18.320 19.000 0.054 0.000 0.823 58 A HN 0.189 nan 8.150 nan 0.000 0.442 59 S N -0.197 115.619 115.700 0.194 0.000 2.370 59 S HA -0.128 4.981 4.470 1.065 0.000 0.226 59 S C 2.285 176.988 174.600 0.173 0.000 1.033 59 S CA 1.387 59.703 58.200 0.193 0.000 1.011 59 S CB -0.470 62.887 63.200 0.263 0.000 0.852 59 S HN 0.807 nan 8.310 nan 0.000 0.457 60 A N 0.384 123.317 122.820 0.189 0.000 1.930 60 A HA -0.038 4.921 4.320 1.065 0.000 0.217 60 A C 1.888 179.561 177.584 0.149 0.000 1.175 60 A CA 1.246 53.373 52.037 0.149 0.000 0.627 60 A CB -0.764 18.322 19.000 0.143 0.000 0.815 60 A HN 0.529 nan 8.150 nan 0.000 0.443 61 F N 1.049 121.026 119.950 0.046 0.000 2.075 61 F HA -0.155 5.005 4.527 1.055 0.000 0.297 61 F C 2.541 178.354 175.800 0.022 0.000 1.113 61 F CA 2.332 60.350 58.000 0.030 0.000 1.218 61 F CB -0.476 38.541 39.000 0.028 0.000 0.984 61 F HN 0.195 nan 8.300 nan 0.000 0.472 62 T N 0.580 115.313 114.554 0.298 0.000 2.746 62 T HA -0.246 4.743 4.350 1.065 0.000 0.267 62 T C 1.968 176.693 174.700 0.040 0.000 1.039 62 T CA 1.727 63.926 62.100 0.164 0.000 1.142 62 T CB -0.344 68.619 68.868 0.158 0.000 0.866 62 T HN 0.240 nan 8.240 nan 0.000 0.444 63 K N 1.151 121.578 120.400 0.046 0.000 2.009 63 K HA -0.168 4.791 4.320 1.065 0.000 0.210 63 K C 2.379 178.963 176.600 -0.028 0.000 1.049 63 K CA 1.613 57.907 56.287 0.012 0.000 0.929 63 K CB -0.140 32.376 32.500 0.027 0.000 0.714 63 K HN 0.200 nan 8.250 nan 0.000 0.440 64 K N 0.424 120.790 120.400 -0.058 0.000 2.057 64 K HA -0.175 4.784 4.320 1.065 0.000 0.207 64 K C 2.239 178.763 176.600 -0.126 0.000 1.049 64 K CA 1.680 57.910 56.287 -0.095 0.000 0.931 64 K CB -0.113 32.309 32.500 -0.130 0.000 0.714 64 K HN 0.203 nan 8.250 nan 0.000 0.440 65 M N 0.706 120.198 119.600 -0.181 0.000 2.117 65 M HA -0.155 4.964 4.480 1.065 0.000 0.262 65 M C 1.975 178.222 176.300 -0.087 0.000 1.065 65 M CA 1.740 56.934 55.300 -0.176 0.000 1.114 65 M CB 0.107 32.579 32.600 -0.213 0.000 1.361 65 M HN 0.188 nan 8.290 nan 0.000 0.408 66 V N -2.899 116.980 119.914 -0.057 0.000 2.535 66 V HA -0.083 4.676 4.120 1.065 0.000 0.246 66 V C 1.605 177.684 176.094 -0.025 0.000 1.045 66 V CA 1.527 63.808 62.300 -0.032 0.000 1.058 66 V CB -1.087 30.725 31.823 -0.017 0.000 0.689 66 V HN 0.467 nan 8.190 nan 0.000 0.461 67 E N 1.151 121.335 120.200 -0.027 0.000 2.150 67 E HA -0.139 4.850 4.350 1.065 0.000 0.193 67 E C 1.709 178.295 176.600 -0.024 0.000 0.985 67 E CA 1.339 57.727 56.400 -0.020 0.000 0.814 67 E CB -0.197 29.492 29.700 -0.018 0.000 0.752 67 E HN 0.595 nan 8.360 nan 0.000 0.466 68 N N 0.388 119.066 118.700 -0.036 0.000 2.467 68 N HA 0.029 5.408 4.740 1.065 0.000 0.184 68 N C -0.150 175.344 175.510 -0.028 0.000 1.106 68 N CA 0.233 53.262 53.050 -0.035 0.000 0.892 68 N CB 0.233 38.690 38.487 -0.049 0.000 0.969 68 N HN 0.024 nan 8.380 nan 0.000 0.454 69 A N 0.733 123.538 122.820 -0.025 0.000 2.401 69 A HA 0.130 5.089 4.320 1.065 0.000 0.259 69 A C 1.405 178.983 177.584 -0.009 0.000 1.103 69 A CA -0.352 51.675 52.037 -0.017 0.000 0.789 69 A CB 0.632 19.624 19.000 -0.013 0.000 1.035 69 A HN 0.157 nan 8.150 nan 0.000 0.491 70 K N 1.344 121.740 120.400 -0.006 0.000 2.116 70 K HA -0.018 4.941 4.320 1.065 0.000 0.203 70 K C 0.560 177.161 176.600 0.001 0.000 1.052 70 K CA 1.282 57.568 56.287 -0.002 0.000 0.952 70 K CB -0.008 32.490 32.500 -0.002 0.000 0.729 70 K HN 0.609 nan 8.250 nan 0.000 0.446 71 K N 1.309 121.711 120.400 0.003 0.000 2.463 71 K HA 0.238 5.197 4.320 1.065 0.000 0.255 71 K C -1.345 175.262 176.600 0.011 0.000 0.942 71 K CA -0.689 55.602 56.287 0.007 0.000 0.814 71 K CB 1.141 33.643 32.500 0.005 0.000 1.122 71 K HN -0.045 nan 8.250 nan 0.000 0.425 72 I N 3.593 124.168 120.570 0.009 0.000 2.377 72 I HA 0.340 5.149 4.170 1.065 0.000 0.293 72 I C -0.307 175.812 176.117 0.003 0.000 0.987 72 I CA -0.481 60.821 61.300 0.004 0.000 1.185 72 I CB 1.686 39.679 38.000 -0.012 0.000 1.341 72 I HN 0.754 nan 8.210 nan 0.000 0.455 73 E N 4.190 124.401 120.200 0.018 0.000 2.317 73 E HA 0.558 5.547 4.350 1.065 0.000 0.270 73 E C -1.339 175.242 176.600 -0.031 0.000 0.885 73 E CA -0.730 55.673 56.400 0.004 0.000 0.760 73 E CB 3.218 32.918 29.700 -0.000 0.000 1.227 73 E HN 0.205 nan 8.360 nan 0.000 0.434 74 V N 1.964 121.787 119.914 -0.152 0.000 2.435 74 V HA 0.273 5.032 4.120 1.065 0.000 0.290 74 V C -0.421 175.519 176.094 -0.258 0.000 1.030 74 V CA -0.440 61.626 62.300 -0.390 0.000 0.881 74 V CB 1.540 32.917 31.823 -0.744 0.000 0.983 74 V HN 0.658 nan 8.190 nan 0.000 0.445 75 E N 4.414 124.517 120.200 -0.162 0.000 2.235 75 E HA 0.421 5.409 4.350 1.065 0.000 0.252 75 E C -1.157 175.401 176.600 -0.069 0.000 0.886 75 E CA -0.559 55.824 56.400 -0.028 0.000 0.767 75 E CB 0.870 30.759 29.700 0.316 0.000 1.205 75 E HN 0.520 nan 8.360 nan 0.000 0.421 76 F N 2.243 122.212 119.950 0.032 0.000 2.506 76 F HA 0.059 5.236 4.527 1.082 0.000 0.351 76 F C 1.430 177.297 175.800 0.112 0.000 1.136 76 F CA 0.163 58.187 58.000 0.040 0.000 1.298 76 F CB 0.464 39.481 39.000 0.027 0.000 1.145 76 F HN 0.470 nan 8.300 nan 0.000 0.593 77 D N 0.921 121.493 120.400 0.287 0.000 2.469 77 D HA 0.145 5.424 4.640 1.065 0.000 0.278 77 D C 0.545 176.960 176.300 0.191 0.000 1.231 77 D CA -0.231 53.926 54.000 0.262 0.000 1.075 77 D CB 0.843 41.780 40.800 0.229 0.000 1.121 77 D HN 0.434 nan 8.370 nan 0.000 0.571 78 K N -0.589 119.894 120.400 0.138 0.000 2.404 78 K HA 0.218 5.176 4.320 1.065 0.000 0.194 78 K C 0.834 177.474 176.600 0.068 0.000 1.023 78 K CA -0.257 56.090 56.287 0.100 0.000 1.094 78 K CB 0.795 33.343 32.500 0.080 0.000 0.841 78 K HN 0.288 nan 8.250 nan 0.000 0.523 79 G N 0.501 109.341 108.800 0.067 0.000 3.271 79 G HA2 0.094 4.693 3.960 1.065 0.000 0.174 79 G HA3 0.094 4.693 3.960 1.065 0.000 0.174 79 G C -0.682 174.220 174.900 0.003 0.000 1.385 79 G CA -0.463 44.656 45.100 0.032 0.000 0.979 79 G HN 0.065 nan 8.290 nan 0.000 0.610 80 Q N -0.017 119.770 119.800 -0.023 0.000 2.337 80 Q HA 0.208 5.187 4.340 1.065 0.000 0.270 80 Q C 1.045 177.026 176.000 -0.031 0.000 1.002 80 Q CA 0.137 55.906 55.803 -0.056 0.000 0.888 80 Q CB 1.430 30.108 28.738 -0.100 0.000 1.222 80 Q HN 0.382 nan 8.270 nan 0.000 0.400 81 R N 0.406 120.862 120.500 -0.073 0.000 2.254 81 R HA 0.030 5.009 4.340 1.065 0.000 0.195 81 R C 0.658 176.953 176.300 -0.008 0.000 0.957 81 R CA 0.704 56.761 56.100 -0.071 0.000 1.024 81 R CB 0.523 30.578 30.300 -0.408 0.000 0.952 81 R HN 0.670 nan 8.270 nan 0.000 0.484 82 T N -0.854 113.664 114.554 -0.061 0.000 2.907 82 T HA 0.275 5.264 4.350 1.065 0.000 0.292 82 T C -0.587 174.060 174.700 -0.087 0.000 1.043 82 T CA -1.164 60.897 62.100 -0.066 0.000 1.003 82 T CB 2.330 71.145 68.868 -0.088 0.000 1.084 82 T HN 0.003 nan 8.240 nan 0.000 0.483 83 D N 0.626 120.973 120.400 -0.089 0.000 2.506 83 D HA 0.227 5.506 4.640 1.065 0.000 0.272 83 D C 1.288 177.477 176.300 -0.184 0.000 1.214 83 D CA -0.941 52.980 54.000 -0.131 0.000 1.067 83 D CB 0.750 41.489 40.800 -0.102 0.000 1.117 83 D HN 0.764 nan 8.370 nan 0.000 0.578 84 K N -0.918 119.289 120.400 -0.321 0.000 2.442 84 K HA -0.140 4.819 4.320 1.065 0.000 0.198 84 K C 0.801 177.105 176.600 -0.493 0.000 1.042 84 K CA 1.055 57.072 56.287 -0.450 0.000 0.958 84 K CB -0.492 31.624 32.500 -0.639 0.000 0.766 84 K HN 0.472 nan 8.250 nan 0.000 0.474 85 Y N 0.198 120.459 120.300 -0.064 0.000 2.507 85 Y HA 0.241 5.429 4.550 1.063 0.000 0.254 85 Y C 1.287 177.148 175.900 -0.065 0.000 1.171 85 Y CA -0.163 57.903 58.100 -0.058 0.000 1.238 85 Y CB 1.337 39.762 38.460 -0.057 0.000 1.148 85 Y HN 0.332 nan 8.280 nan 0.000 0.525 86 G N 0.896 109.702 108.800 0.011 0.000 2.175 86 G HA2 -0.262 4.337 3.960 1.065 0.000 0.244 86 G HA3 -0.262 4.337 3.960 1.065 0.000 0.244 86 G C 0.261 175.126 174.900 -0.058 0.000 0.982 86 G CA -0.503 44.583 45.100 -0.024 0.000 0.641 86 G HN 0.297 nan 8.290 nan 0.000 0.527 87 R N 0.645 121.119 120.500 -0.044 0.000 2.441 87 R HA 0.498 5.477 4.340 1.065 0.000 0.284 87 R C 1.151 177.362 176.300 -0.147 0.000 1.070 87 R CA 0.102 56.138 56.100 -0.107 0.000 1.047 87 R CB 0.745 31.015 30.300 -0.049 0.000 1.016 87 R HN 0.287 nan 8.270 nan 0.000 0.477 88 G N 2.253 110.860 108.800 -0.322 0.000 2.491 88 G HA2 0.223 4.822 3.960 1.065 0.000 0.242 88 G HA3 0.223 4.822 3.960 1.065 0.000 0.242 88 G C -0.373 174.554 174.900 0.045 0.000 1.266 88 G CA -0.517 44.460 45.100 -0.204 0.000 0.844 88 G HN 0.349 nan 8.290 nan 0.000 0.571 89 L N 1.612 122.946 121.223 0.185 0.000 2.298 89 L HA 0.682 5.661 4.340 1.065 0.000 0.284 89 L C 0.352 177.264 176.870 0.070 0.000 1.013 89 L CA -0.415 54.484 54.840 0.097 0.000 0.824 89 L CB 1.448 43.532 42.059 0.042 0.000 1.221 89 L HN 0.734 nan 8.230 nan 0.000 0.418 90 A N 2.672 125.429 122.820 -0.106 0.000 2.610 90 A HA 0.697 5.656 4.320 1.065 0.000 0.291 90 A C -1.909 175.429 177.584 -0.409 0.000 1.086 90 A CA -0.548 51.294 52.037 -0.325 0.000 0.677 90 A CB 0.988 19.671 19.000 -0.527 0.000 1.278 90 A HN 0.436 nan 8.150 nan 0.000 0.414 91 Y N 0.279 120.526 120.300 -0.087 0.000 2.316 91 Y HA 0.574 5.818 4.550 1.158 0.000 0.331 91 Y C 0.333 176.075 175.900 -0.263 0.000 1.083 91 Y CA -0.040 57.971 58.100 -0.147 0.000 1.206 91 Y CB 0.846 39.293 38.460 -0.021 0.000 1.195 91 Y HN 0.418 nan 8.280 nan 0.000 0.497 92 I N 4.284 124.719 120.570 -0.226 0.000 2.404 92 I HA 0.307 5.116 4.170 1.065 0.000 0.293 92 I C -1.078 174.844 176.117 -0.325 0.000 0.992 92 I CA -0.826 60.335 61.300 -0.231 0.000 1.149 92 I CB 1.062 38.945 38.000 -0.196 0.000 1.315 92 I HN 0.517 nan 8.210 nan 0.000 0.446 93 Y N 4.382 124.635 120.300 -0.078 0.000 2.393 93 Y HA 0.685 5.052 4.550 -0.304 0.000 0.341 93 Y C 0.171 176.038 175.900 -0.054 0.000 0.988 93 Y CA -0.955 57.112 58.100 -0.054 0.000 1.078 93 Y CB 2.027 40.454 38.460 -0.054 0.000 1.203 93 Y HN 0.539 nan 8.280 nan 0.000 0.453 94 A N 2.306 125.179 122.820 0.087 0.000 2.310 94 A HA 0.512 5.471 4.320 1.065 0.000 0.304 94 A C -0.566 177.044 177.584 0.042 0.000 1.231 94 A CA -0.739 51.319 52.037 0.035 0.000 0.799 94 A CB 0.098 19.091 19.000 -0.011 0.000 1.162 94 A HN 0.908 nan 8.150 nan 0.000 0.486 95 D N 2.009 122.431 120.400 0.036 0.000 2.701 95 D HA -0.216 5.063 4.640 1.065 0.000 0.235 95 D C 1.191 177.513 176.300 0.037 0.000 1.155 95 D CA 2.619 56.633 54.000 0.023 0.000 0.649 95 D CB -1.231 39.573 40.800 0.007 0.000 1.050 95 D HN 1.927 nan 8.370 nan 0.000 0.425 96 G N -0.794 108.047 108.800 0.068 0.000 2.176 96 G HA2 -0.352 4.247 3.960 1.065 0.000 0.253 96 G HA3 -0.352 4.247 3.960 1.065 0.000 0.253 96 G C 0.255 175.255 174.900 0.167 0.000 0.979 96 G CA 0.558 45.702 45.100 0.073 0.000 0.641 96 G HN 0.460 nan 8.290 nan 0.000 0.530 97 K N 0.432 120.923 120.400 0.151 0.000 2.213 97 K HA 0.515 5.474 4.320 1.065 0.000 0.270 97 K C 0.288 176.917 176.600 0.048 0.000 1.002 97 K CA -0.713 55.635 56.287 0.102 0.000 0.868 97 K CB 1.444 33.968 32.500 0.041 0.000 1.093 97 K HN 0.221 nan 8.250 nan 0.000 0.454 98 M N 4.296 123.855 119.600 -0.069 0.000 2.227 98 M HA -0.016 5.103 4.480 1.065 0.000 0.349 98 M C 0.856 177.041 176.300 -0.190 0.000 1.443 98 M CA -0.024 55.029 55.300 -0.412 0.000 1.110 98 M CB 0.973 33.266 32.600 -0.511 0.000 1.773 98 M HN 0.486 nan 8.290 nan 0.000 0.463 99 V N 4.940 124.751 119.914 -0.172 0.000 2.343 99 V HA -0.298 4.461 4.120 1.065 0.000 0.247 99 V C 1.642 177.742 176.094 0.010 0.000 1.051 99 V CA 2.182 64.470 62.300 -0.022 0.000 1.036 99 V CB -0.983 30.826 31.823 -0.024 0.000 0.654 99 V HN 0.832 nan 8.190 nan 0.000 0.451 100 N N 0.475 119.151 118.700 -0.041 0.000 2.069 100 N HA -0.224 5.155 4.740 1.065 0.000 0.191 100 N C 1.858 177.380 175.510 0.021 0.000 1.031 100 N CA 1.740 54.801 53.050 0.020 0.000 0.852 100 N CB -0.382 38.158 38.487 0.088 0.000 1.018 100 N HN 0.641 nan 8.380 nan 0.000 0.423 101 E N 0.302 120.490 120.200 -0.020 0.000 2.106 101 E HA -0.088 4.901 4.350 1.065 0.000 0.192 101 E C 1.766 178.377 176.600 0.017 0.000 0.984 101 E CA 0.990 57.383 56.400 -0.012 0.000 0.806 101 E CB -0.074 29.591 29.700 -0.058 0.000 0.750 101 E HN 0.398 nan 8.360 nan 0.000 0.458 102 A N 0.933 123.789 122.820 0.060 0.000 1.930 102 A HA -0.099 4.860 4.320 1.065 0.000 0.217 102 A C 2.171 179.774 177.584 0.031 0.000 1.175 102 A CA 0.783 52.910 52.037 0.150 0.000 0.627 102 A CB -0.497 18.685 19.000 0.303 0.000 0.815 102 A HN 0.281 nan 8.150 nan 0.000 0.443 103 L N -0.643 120.565 121.223 -0.024 0.000 2.046 103 L HA -0.154 4.825 4.340 1.065 0.000 0.208 103 L C 2.525 179.279 176.870 -0.194 0.000 1.077 103 L CA 1.066 55.744 54.840 -0.269 0.000 0.747 103 L CB -0.443 41.556 42.059 -0.100 0.000 0.896 103 L HN 0.245 nan 8.230 nan 0.000 0.432 104 V N -0.356 119.524 119.914 -0.057 0.000 2.358 104 V HA -0.259 4.500 4.120 1.065 0.000 0.246 104 V C 2.624 178.725 176.094 0.011 0.000 1.047 104 V CA 1.684 63.987 62.300 0.004 0.000 1.035 104 V CB -0.580 31.272 31.823 0.048 0.000 0.658 104 V HN 0.397 nan 8.190 nan 0.000 0.452 105 R N 0.587 121.080 120.500 -0.011 0.000 2.120 105 R HA -0.176 4.803 4.340 1.065 0.000 0.234 105 R C 2.101 178.388 176.300 -0.021 0.000 1.123 105 R CA 1.559 57.659 56.100 0.000 0.000 0.975 105 R CB -0.548 29.761 30.300 0.015 0.000 0.866 105 R HN 0.479 nan 8.270 nan 0.000 0.446 106 Q N -0.790 118.943 119.800 -0.112 0.000 2.451 106 Q HA 0.157 5.136 4.340 1.065 0.000 0.206 106 Q C 0.562 176.471 176.000 -0.151 0.000 0.947 106 Q CA 0.953 56.654 55.803 -0.169 0.000 0.937 106 Q CB 0.220 28.700 28.738 -0.430 0.000 1.025 106 Q HN 0.514 nan 8.270 nan 0.000 0.511 107 G N -0.017 108.734 108.800 -0.082 0.000 2.160 107 G HA2 -0.258 4.341 3.960 1.065 0.000 0.251 107 G HA3 -0.258 4.341 3.960 1.065 0.000 0.251 107 G C 0.344 175.051 174.900 -0.321 0.000 1.008 107 G CA 0.591 45.638 45.100 -0.087 0.000 0.724 107 G HN 0.412 nan 8.290 nan 0.000 0.514 108 L N -0.661 120.383 121.223 -0.297 0.000 2.640 108 L HA 0.622 5.601 4.340 1.065 0.000 0.230 108 L C 1.263 178.011 176.870 -0.204 0.000 1.123 108 L CA 0.718 55.383 54.840 -0.292 0.000 0.900 108 L CB 0.266 42.119 42.059 -0.343 0.000 1.146 108 L HN 0.565 nan 8.230 nan 0.000 0.484 109 A N 0.572 123.294 122.820 -0.164 0.000 2.572 109 A HA 0.636 5.595 4.320 1.065 0.000 0.295 109 A C -1.040 176.526 177.584 -0.030 0.000 1.072 109 A CA -0.707 51.281 52.037 -0.082 0.000 0.691 109 A CB 1.445 20.431 19.000 -0.024 0.000 1.291 109 A HN 0.113 nan 8.150 nan 0.000 0.404 110 K N 0.711 121.108 120.400 -0.005 0.000 2.156 110 K HA 0.730 5.689 4.320 1.065 0.000 0.250 110 K C -0.764 175.904 176.600 0.113 0.000 0.955 110 K CA -0.758 55.604 56.287 0.125 0.000 0.855 110 K CB 1.599 34.162 32.500 0.105 0.000 1.101 110 K HN 0.251 nan 8.250 nan 0.000 0.434 111 V N 1.329 121.326 119.914 0.139 0.000 2.540 111 V HA 0.345 5.104 4.120 1.065 0.000 0.297 111 V C 0.115 176.238 176.094 0.049 0.000 1.024 111 V CA 0.595 62.952 62.300 0.094 0.000 1.105 111 V CB 0.031 31.903 31.823 0.080 0.000 0.938 111 V HN 0.965 nan 8.190 nan 0.000 0.482 112 A N 3.846 126.691 122.820 0.041 0.000 2.586 112 A HA 0.707 5.666 4.320 1.065 0.000 0.290 112 A C -0.635 176.954 177.584 0.009 0.000 1.086 112 A CA -0.683 51.307 52.037 -0.078 0.000 0.665 112 A CB 0.553 19.459 19.000 -0.155 0.000 1.279 112 A HN 0.954 nan 8.150 nan 0.000 0.423 113 Y N -1.689 118.589 120.300 -0.036 0.000 3.491 113 Y HA -0.201 4.986 4.550 1.061 0.000 0.215 113 Y C 0.411 176.241 175.900 -0.117 0.000 1.219 113 Y CA 0.615 58.679 58.100 -0.060 0.000 1.485 113 Y CB -2.030 36.491 38.460 0.102 0.000 1.450 113 Y HN 0.454 nan 8.280 nan 0.000 0.603 114 V N 1.192 121.041 119.914 -0.108 0.000 2.364 114 V HA 0.019 4.778 4.120 1.065 0.000 0.252 114 V C 0.231 176.210 176.094 -0.192 0.000 1.075 114 V CA -0.052 62.215 62.300 -0.055 0.000 1.033 114 V CB -0.669 31.138 31.823 -0.027 0.000 1.116 114 V HN 0.145 nan 8.190 nan 0.000 0.488 115 Y N 3.348 123.700 120.300 0.087 0.000 2.323 115 Y HA 0.318 5.504 4.550 1.061 0.000 0.331 115 Y C 1.424 177.358 175.900 0.057 0.000 1.092 115 Y CA -0.708 57.431 58.100 0.065 0.000 1.150 115 Y CB 1.402 39.898 38.460 0.061 0.000 1.200 115 Y HN 0.430 nan 8.280 nan 0.000 0.472 116 K N 2.009 122.522 120.400 0.188 0.000 2.152 116 K HA -0.163 4.796 4.320 1.065 0.000 0.206 116 K C 2.057 178.729 176.600 0.120 0.000 1.048 116 K CA 1.296 57.657 56.287 0.122 0.000 0.933 116 K CB -0.285 32.267 32.500 0.088 0.000 0.721 116 K HN 1.048 nan 8.250 nan 0.000 0.447 117 G N 1.000 109.881 108.800 0.135 0.000 2.479 117 G HA2 -0.205 4.394 3.960 1.065 0.000 0.220 117 G HA3 -0.205 4.394 3.960 1.065 0.000 0.220 117 G C 0.763 175.721 174.900 0.097 0.000 1.115 117 G CA 0.731 45.885 45.100 0.091 0.000 0.757 117 G HN 0.201 nan 8.290 nan 0.000 0.560 118 N N 0.137 118.917 118.700 0.134 0.000 2.664 118 N HA 0.105 5.484 4.740 1.065 0.000 0.287 118 N C -0.347 175.269 175.510 0.176 0.000 1.869 118 N CA -0.395 52.739 53.050 0.139 0.000 0.832 118 N CB 0.609 39.170 38.487 0.123 0.000 1.293 118 N HN 0.377 nan 8.380 nan 0.000 0.498 119 N N -1.802 116.991 118.700 0.155 0.000 2.299 119 N HA 0.084 5.463 4.740 1.065 0.000 0.246 119 N C 0.672 176.247 175.510 0.109 0.000 1.254 119 N CA -0.249 52.892 53.050 0.152 0.000 0.879 119 N CB -0.082 38.470 38.487 0.108 0.000 1.214 119 N HN -0.189 nan 8.380 nan 0.000 0.510 120 T N 0.002 114.600 114.554 0.074 0.000 2.665 120 T HA -0.146 4.843 4.350 1.065 0.000 0.268 120 T C 0.580 175.132 174.700 -0.246 0.000 1.035 120 T CA 1.409 63.422 62.100 -0.145 0.000 1.151 120 T CB -0.304 68.381 68.868 -0.306 0.000 0.862 120 T HN 0.452 nan 8.240 nan 0.000 0.438 121 H N 0.570 119.628 119.070 -0.020 0.000 2.507 121 H HA 0.295 5.607 4.556 1.259 0.000 0.294 121 H C 1.837 177.171 175.328 0.009 0.000 1.064 121 H CA -0.115 55.866 56.048 -0.113 0.000 1.138 121 H CB -0.049 29.471 29.762 -0.404 0.000 1.515 121 H HN 0.571 nan 8.280 nan 0.000 0.547 122 E N 1.384 121.666 120.200 0.137 0.000 2.049 122 E HA -0.217 4.772 4.350 1.065 0.000 0.198 122 E C 1.363 178.008 176.600 0.075 0.000 1.007 122 E CA 1.270 57.737 56.400 0.112 0.000 0.809 122 E CB 0.308 30.060 29.700 0.087 0.000 0.749 122 E HN 0.513 nan 8.360 nan 0.000 0.450 123 Q N -0.003 119.832 119.800 0.058 0.000 2.119 123 Q HA -0.163 4.816 4.340 1.065 0.000 0.201 123 Q C 2.401 178.421 176.000 0.034 0.000 0.972 123 Q CA 1.148 56.973 55.803 0.036 0.000 0.847 123 Q CB -0.128 28.626 28.738 0.027 0.000 0.903 123 Q HN 0.296 nan 8.270 nan 0.000 0.433 124 L N 0.335 121.588 121.223 0.050 0.000 2.046 124 L HA -0.189 4.790 4.340 1.065 0.000 0.208 124 L C 1.849 178.732 176.870 0.021 0.000 1.077 124 L CA 1.552 56.409 54.840 0.029 0.000 0.747 124 L CB -0.322 41.752 42.059 0.024 0.000 0.896 124 L HN 0.127 nan 8.230 nan 0.000 0.432 125 L N -0.485 120.765 121.223 0.044 0.000 2.072 125 L HA -0.072 4.907 4.340 1.065 0.000 0.205 125 L C 2.692 179.582 176.870 0.032 0.000 1.079 125 L CA 1.502 56.370 54.840 0.046 0.000 0.752 125 L CB -0.829 41.281 42.059 0.085 0.000 0.906 125 L HN 0.214 nan 8.230 nan 0.000 0.436 126 R N -0.461 120.054 120.500 0.026 0.000 2.105 126 R HA -0.207 4.772 4.340 1.065 0.000 0.239 126 R C 2.233 178.518 176.300 -0.025 0.000 1.135 126 R CA 1.284 57.382 56.100 -0.003 0.000 0.967 126 R CB -0.359 29.937 30.300 -0.007 0.000 0.861 126 R HN 0.342 nan 8.270 nan 0.000 0.442 127 K N 0.846 121.237 120.400 -0.015 0.000 2.026 127 K HA -0.114 4.845 4.320 1.065 0.000 0.208 127 K C 2.139 178.722 176.600 -0.029 0.000 1.048 127 K CA 1.341 57.613 56.287 -0.025 0.000 0.929 127 K CB -0.109 32.383 32.500 -0.013 0.000 0.713 127 K HN 0.141 nan 8.250 nan 0.000 0.439 128 A N 1.380 124.192 122.820 -0.013 0.000 1.908 128 A HA -0.255 4.704 4.320 1.065 0.000 0.218 128 A C 2.010 179.585 177.584 -0.014 0.000 1.181 128 A CA 2.023 54.056 52.037 -0.007 0.000 0.627 128 A CB -0.627 18.378 19.000 0.008 0.000 0.818 128 A HN 0.600 nan 8.150 nan 0.000 0.445 129 E N -0.381 119.810 120.200 -0.015 0.000 2.072 129 E HA -0.087 4.902 4.350 1.065 0.000 0.191 129 E C 2.122 178.603 176.600 -0.197 0.000 0.985 129 E CA 0.926 57.303 56.400 -0.038 0.000 0.801 129 E CB -0.248 29.443 29.700 -0.014 0.000 0.750 129 E HN 0.552 nan 8.360 nan 0.000 0.452 130 A N 0.654 123.373 122.820 -0.168 0.000 1.933 130 A HA -0.232 4.727 4.320 1.065 0.000 0.218 130 A C 2.026 179.510 177.584 -0.167 0.000 1.175 130 A CA 1.511 53.427 52.037 -0.201 0.000 0.628 130 A CB -0.427 18.491 19.000 -0.136 0.000 0.814 130 A HN 0.315 nan 8.150 nan 0.000 0.444 131 Q N -0.679 119.059 119.800 -0.104 0.000 2.079 131 Q HA -0.039 4.940 4.340 1.065 0.000 0.200 131 Q C 2.417 178.377 176.000 -0.066 0.000 0.974 131 Q CA 1.322 57.082 55.803 -0.070 0.000 0.840 131 Q CB -0.367 28.349 28.738 -0.037 0.000 0.898 131 Q HN 0.674 nan 8.270 nan 0.000 0.430 132 A N 1.324 124.112 122.820 -0.054 0.000 1.933 132 A HA -0.213 4.746 4.320 1.065 0.000 0.218 132 A C 1.984 179.553 177.584 -0.026 0.000 1.175 132 A CA 1.522 53.572 52.037 0.021 0.000 0.628 132 A CB -0.353 18.742 19.000 0.158 0.000 0.814 132 A HN 0.187 nan 8.150 nan 0.000 0.444 133 K N -0.191 120.007 120.400 -0.338 0.000 2.057 133 K HA -0.151 4.808 4.320 1.065 0.000 0.206 133 K C 2.135 178.626 176.600 -0.182 0.000 1.050 133 K CA 1.661 57.666 56.287 -0.471 0.000 0.935 133 K CB -0.155 31.824 32.500 -0.868 0.000 0.715 133 K HN 0.419 nan 8.250 nan 0.000 0.439 134 K N 0.936 121.245 120.400 -0.151 0.000 2.057 134 K HA -0.159 4.800 4.320 1.065 0.000 0.207 134 K C 1.393 177.969 176.600 -0.041 0.000 1.049 134 K CA 1.784 58.020 56.287 -0.085 0.000 0.931 134 K CB 0.121 32.576 32.500 -0.075 0.000 0.714 134 K HN 0.199 nan 8.250 nan 0.000 0.440 135 E N 0.268 120.453 120.200 -0.026 0.000 2.481 135 E HA -0.030 4.959 4.350 1.065 0.000 0.195 135 E C -0.487 176.127 176.600 0.023 0.000 1.047 135 E CA 0.191 56.592 56.400 0.001 0.000 0.867 135 E CB 0.248 29.951 29.700 0.006 0.000 0.858 135 E HN 0.180 nan 8.360 nan 0.000 0.513 136 K N 0.531 120.957 120.400 0.043 0.000 3.125 136 K HA -0.193 4.766 4.320 1.065 0.000 0.268 136 K C -0.646 175.997 176.600 0.072 0.000 1.078 136 K CA 0.190 56.525 56.287 0.079 0.000 0.775 136 K CB -1.876 30.654 32.500 0.051 0.000 1.253 136 K HN 0.211 nan 8.250 nan 0.000 0.486 137 L N 1.065 122.338 121.223 0.085 0.000 2.349 137 L HA 0.154 5.133 4.340 1.065 0.000 0.275 137 L C 1.607 178.393 176.870 -0.140 0.000 1.115 137 L CA -0.319 54.520 54.840 -0.001 0.000 0.820 137 L CB 0.500 42.562 42.059 0.004 0.000 1.135 137 L HN 0.313 nan 8.230 nan 0.000 0.445 138 N N 2.006 120.522 118.700 -0.307 0.000 1.482 138 N HA -0.362 5.017 4.740 1.065 0.000 0.143 138 N C 1.216 176.064 175.510 -1.103 0.000 0.494 138 N CA 2.661 55.172 53.050 -0.898 0.000 1.128 138 N CB -0.684 37.326 38.487 -0.795 0.000 1.360 138 N HN 0.830 nan 8.380 nan 0.000 0.441 139 I N -2.440 117.485 120.570 -1.075 0.000 2.700 139 I HA -0.073 4.736 4.170 1.065 0.000 0.261 139 I C 1.532 177.252 176.117 -0.662 0.000 1.219 139 I CA 1.433 62.212 61.300 -0.869 0.000 1.463 139 I CB -0.590 36.851 38.000 -0.930 0.000 1.092 139 I HN 0.389 nan 8.210 nan 0.000 0.452 140 W N 1.600 122.791 121.300 -0.183 0.000 3.278 140 W HA 0.191 5.486 4.660 1.059 0.000 0.308 140 W C 2.648 179.123 176.519 -0.073 0.000 1.253 140 W CA 0.214 57.498 57.345 -0.102 0.000 1.759 140 W CB -0.018 29.385 29.460 -0.095 0.000 1.093 140 W HN 0.200 nan 8.180 nan 0.000 0.648 141 S N -0.633 115.104 115.700 0.062 0.000 2.423 141 S HA -0.071 5.038 4.470 1.065 0.000 0.231 141 S C 0.726 175.376 174.600 0.082 0.000 1.014 141 S CA 0.840 59.081 58.200 0.068 0.000 0.965 141 S CB -0.024 63.203 63.200 0.044 0.000 0.785 141 S HN 0.054 nan 8.310 nan 0.000 0.495 142 E N 0.000 120.253 120.200 0.088 0.000 2.725 142 E HA 0.000 4.989 4.350 1.065 0.000 0.291 142 E CA 0.000 56.447 56.400 0.079 0.000 0.976 142 E CB 0.000 29.738 29.700 0.064 0.000 0.812 142 E HN 0.000 nan 8.360 nan 0.000 0.440