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 2aqq_1_A DATA FIRST_RESID 32 DATA SEQUENCE ASIEVKVQQL DPVNGNKDVG TVTITESNYG LVFTPDLQGL SEGLHGFHIH DATA SEQUENCE ENPScEPKEE EGKLTAGLGA GGHWDPKGAK QHGYPWQDDA HLGDLPALTV DATA SEQUENCE LHDGTATNPV LAPRLKHLDD VRGHSIMIHT GGDNHSDHPA PLGGGGPRMA DATA SEQUENCE cGVIK 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 32 A HA 0.000 nan 4.320 nan 0.000 0.244 32 A C 0.000 177.569 177.584 -0.026 0.000 1.274 32 A CA 0.000 52.023 52.037 -0.023 0.000 0.836 32 A CB 0.000 18.976 19.000 -0.040 0.000 0.831 33 S N -0.552 115.126 115.700 -0.036 0.000 2.402 33 S HA 0.261 4.731 4.470 0.000 0.000 0.308 33 S C -1.894 172.686 174.600 -0.033 0.000 0.596 33 S CA -0.233 57.946 58.200 -0.034 0.000 0.706 33 S CB -0.835 62.353 63.200 -0.019 0.000 1.117 33 S HN 1.024 nan 8.310 nan 0.000 0.518 34 I N 3.528 124.072 120.570 -0.045 0.000 2.410 34 I HA 0.383 4.553 4.170 0.000 0.000 0.286 34 I C 0.092 176.193 176.117 -0.026 0.000 1.009 34 I CA -0.464 60.815 61.300 -0.035 0.000 1.111 34 I CB 1.766 39.738 38.000 -0.045 0.000 1.262 34 I HN 0.563 nan 8.210 nan 0.000 0.443 35 E N 6.661 126.855 120.200 -0.011 0.000 2.089 35 E HA 0.353 4.703 4.350 0.000 0.000 0.284 35 E C -1.279 175.326 176.600 0.008 0.000 1.023 35 E CA -0.533 55.868 56.400 0.002 0.000 0.819 35 E CB 1.171 30.873 29.700 0.003 0.000 1.076 35 E HN 0.339 nan 8.360 nan 0.000 0.396 36 V N 5.816 125.745 119.914 0.024 0.000 2.383 36 V HA 0.168 4.288 4.120 0.000 0.000 0.275 36 V C 0.288 176.401 176.094 0.032 0.000 1.036 36 V CA -0.609 61.709 62.300 0.030 0.000 0.889 36 V CB 1.187 33.043 31.823 0.055 0.000 0.985 36 V HN 0.610 nan 8.190 nan 0.000 0.459 37 K N 4.288 124.698 120.400 0.017 0.000 2.297 37 K HA 0.500 4.820 4.320 0.000 0.000 0.286 37 K C -1.017 175.590 176.600 0.012 0.000 1.053 37 K CA -0.293 56.001 56.287 0.011 0.000 0.940 37 K CB 1.052 33.553 32.500 0.001 0.000 1.019 37 K HN 0.517 nan 8.250 nan 0.000 0.475 38 V N 4.761 124.683 119.914 0.013 0.000 2.513 38 V HA 0.293 4.413 4.120 0.000 0.000 0.299 38 V C -0.482 175.605 176.094 -0.013 0.000 1.035 38 V CA -0.799 61.505 62.300 0.006 0.000 0.889 38 V CB 1.643 33.480 31.823 0.023 0.000 0.988 38 V HN 0.826 nan 8.190 nan 0.000 0.440 39 Q N 2.281 122.066 119.800 -0.024 0.000 2.394 39 Q HA 0.447 4.787 4.340 0.000 0.000 0.273 39 Q C -0.826 175.146 176.000 -0.046 0.000 1.089 39 Q CA -0.677 55.107 55.803 -0.032 0.000 0.812 39 Q CB 2.997 31.718 28.738 -0.029 0.000 1.353 39 Q HN 0.770 nan 8.270 nan 0.000 0.438 40 Q N 2.580 122.351 119.800 -0.049 0.000 2.304 40 Q HA 0.263 4.603 4.340 0.000 0.000 0.260 40 Q C -1.220 174.750 176.000 -0.051 0.000 0.965 40 Q CA -0.159 55.609 55.803 -0.058 0.000 0.898 40 Q CB 0.569 29.274 28.738 -0.055 0.000 1.196 40 Q HN 0.541 nan 8.270 nan 0.000 0.402 41 L N 3.869 125.058 121.223 -0.057 0.000 2.276 41 L HA 0.390 4.730 4.340 0.000 0.000 0.286 41 L C -0.271 176.577 176.870 -0.038 0.000 1.061 41 L CA -0.332 54.479 54.840 -0.049 0.000 0.807 41 L CB 1.007 43.030 42.059 -0.060 0.000 1.177 41 L HN 0.671 nan 8.230 nan 0.000 0.429 42 D N 4.537 124.919 120.400 -0.030 0.000 2.337 42 D HA 0.228 4.868 4.640 0.000 0.000 0.238 42 D C -2.174 174.115 176.300 -0.019 0.000 1.331 42 D CA -1.350 52.636 54.000 -0.023 0.000 0.967 42 D CB 2.255 43.042 40.800 -0.021 0.000 1.382 42 D HN 0.113 nan 8.370 nan 0.000 0.549 43 P HA -0.087 nan 4.420 nan 0.000 0.221 43 P C 1.319 178.613 177.300 -0.011 0.000 1.145 43 P CA 0.583 63.675 63.100 -0.014 0.000 0.795 43 P CB 0.741 32.434 31.700 -0.012 0.000 0.775 44 V N -0.721 119.187 119.914 -0.010 0.000 2.484 44 V HA -0.043 4.077 4.120 0.000 0.000 0.236 44 V C 1.689 177.778 176.094 -0.009 0.000 1.062 44 V CA 1.578 63.873 62.300 -0.008 0.000 1.081 44 V CB -1.194 30.625 31.823 -0.007 0.000 0.751 44 V HN 0.053 nan 8.190 nan 0.000 0.484 45 N N 0.322 119.015 118.700 -0.010 0.000 2.494 45 N HA 0.300 5.040 4.740 0.000 0.000 0.182 45 N C 0.715 176.218 175.510 -0.012 0.000 1.076 45 N CA 0.615 53.659 53.050 -0.011 0.000 0.908 45 N CB 0.256 38.736 38.487 -0.011 0.000 0.967 45 N HN 0.580 nan 8.380 nan 0.000 0.449 46 G N 0.770 109.562 108.800 -0.014 0.000 2.650 46 G HA2 -0.182 3.778 3.960 0.000 0.000 0.686 46 G HA3 -0.182 3.778 3.960 0.000 0.000 0.686 46 G C -1.262 173.627 174.900 -0.018 0.000 1.205 46 G CA -1.007 44.084 45.100 -0.015 0.000 0.781 46 G HN 0.077 nan 8.290 nan 0.000 0.648 47 N N 0.621 119.309 118.700 -0.020 0.000 2.483 47 N HA 0.561 5.302 4.740 0.000 0.000 0.269 47 N C 0.109 175.606 175.510 -0.022 0.000 1.209 47 N CA 0.132 53.167 53.050 -0.024 0.000 0.969 47 N CB 1.093 39.564 38.487 -0.026 0.000 1.173 47 N HN 0.649 nan 8.380 nan 0.000 0.475 48 K N 0.429 120.813 120.400 -0.025 0.000 2.464 48 K HA 0.272 4.592 4.320 0.000 0.000 0.253 48 K C -1.452 175.134 176.600 -0.025 0.000 0.933 48 K CA -0.805 55.469 56.287 -0.023 0.000 0.801 48 K CB 1.862 34.348 32.500 -0.023 0.000 1.271 48 K HN 0.375 nan 8.250 nan 0.000 0.430 49 D N 1.937 122.325 120.400 -0.020 0.000 2.424 49 D HA 0.022 4.662 4.640 0.000 0.000 0.244 49 D C 0.835 177.122 176.300 -0.022 0.000 1.134 49 D CA 0.106 54.095 54.000 -0.019 0.000 0.881 49 D CB 1.312 42.104 40.800 -0.013 0.000 1.191 49 D HN 0.348 nan 8.370 nan 0.000 0.445 50 V N -0.696 119.203 119.914 -0.024 0.000 3.330 50 V HA 0.598 4.718 4.120 0.000 0.000 0.309 50 V C 0.784 176.865 176.094 -0.021 0.000 1.481 50 V CA 0.455 62.738 62.300 -0.029 0.000 1.068 50 V CB 0.026 31.821 31.823 -0.046 0.000 0.935 50 V HN 0.775 nan 8.190 nan 0.000 0.453 51 G N 0.970 109.763 108.800 -0.011 0.000 2.297 51 G HA2 0.317 4.277 3.960 0.000 0.000 0.209 51 G HA3 0.317 4.277 3.960 0.000 0.000 0.209 51 G C -0.253 174.653 174.900 0.011 0.000 1.267 51 G CA 0.379 45.478 45.100 -0.001 0.000 1.127 51 G HN 1.441 nan 8.290 nan 0.000 0.498 52 T N -3.275 111.293 114.554 0.022 0.000 2.865 52 T HA 0.768 5.118 4.350 0.000 0.000 0.294 52 T C -1.221 173.522 174.700 0.072 0.000 1.119 52 T CA -0.298 61.827 62.100 0.041 0.000 1.007 52 T CB 2.146 71.034 68.868 0.032 0.000 1.225 52 T HN 1.588 nan 8.240 nan 0.000 0.515 53 V N 1.506 121.482 119.914 0.103 0.000 2.482 53 V HA 0.524 4.644 4.120 0.000 0.000 0.295 53 V C -0.286 175.877 176.094 0.116 0.000 1.026 53 V CA -0.639 61.762 62.300 0.169 0.000 0.856 53 V CB 1.895 33.899 31.823 0.302 0.000 1.001 53 V HN 1.163 nan 8.190 nan 0.000 0.424 54 T N 6.588 121.192 114.554 0.083 0.000 2.767 54 T HA 0.634 4.984 4.350 0.000 0.000 0.284 54 T C -0.134 174.536 174.700 -0.050 0.000 0.973 54 T CA -0.085 62.026 62.100 0.017 0.000 0.996 54 T CB 0.748 69.624 68.868 0.014 0.000 0.927 54 T HN 0.392 nan 8.240 nan 0.000 0.456 55 I N 4.014 124.501 120.570 -0.139 0.000 2.336 55 I HA 0.445 4.615 4.170 0.000 0.000 0.292 55 I C 0.709 176.697 176.117 -0.215 0.000 0.991 55 I CA -0.636 60.463 61.300 -0.336 0.000 1.227 55 I CB 1.382 39.114 38.000 -0.447 0.000 1.366 55 I HN 0.658 nan 8.210 nan 0.000 0.466 56 T N 1.227 115.658 114.554 -0.206 0.000 2.901 56 T HA 0.519 4.870 4.350 0.000 0.000 0.293 56 T C -0.620 174.021 174.700 -0.098 0.000 1.084 56 T CA -1.066 60.969 62.100 -0.109 0.000 1.008 56 T CB 1.946 70.782 68.868 -0.054 0.000 1.170 56 T HN 0.465 nan 8.240 nan 0.000 0.509 57 E N 0.958 121.125 120.200 -0.055 0.000 2.216 57 E HA 0.572 4.922 4.350 0.000 0.000 0.279 57 E C -0.201 176.388 176.600 -0.018 0.000 0.997 57 E CA -0.797 55.578 56.400 -0.042 0.000 0.817 57 E CB 1.575 31.256 29.700 -0.032 0.000 1.096 57 E HN 0.798 nan 8.360 nan 0.000 0.393 58 S N 1.817 117.514 115.700 -0.006 0.000 2.709 58 S HA 0.296 4.766 4.470 0.000 0.000 0.302 58 S C 0.443 175.023 174.600 -0.035 0.000 1.127 58 S CA -0.917 57.297 58.200 0.024 0.000 0.905 58 S CB 1.115 64.375 63.200 0.100 0.000 1.151 58 S HN 0.407 nan 8.310 nan 0.000 0.510 59 N N -0.183 118.467 118.700 -0.083 0.000 2.571 59 N HA 0.049 4.789 4.740 0.000 0.000 0.189 59 N C -0.311 174.823 175.510 -0.626 0.000 1.154 59 N CA 0.840 53.689 53.050 -0.335 0.000 0.907 59 N CB -0.441 37.792 38.487 -0.423 0.000 0.977 59 N HN 0.669 nan 8.380 nan 0.000 0.449 60 Y N -0.867 119.437 120.300 0.007 0.000 2.588 60 Y HA 0.436 4.986 4.550 0.000 0.000 0.247 60 Y C 1.353 177.270 175.900 0.028 0.000 1.157 60 Y CA -0.149 57.962 58.100 0.018 0.000 1.215 60 Y CB 0.851 39.327 38.460 0.028 0.000 1.245 60 Y HN -0.027 nan 8.280 nan 0.000 0.534 61 G N -0.112 108.737 108.800 0.081 0.000 2.353 61 G HA2 -0.015 3.945 3.960 0.000 0.000 0.424 61 G HA3 -0.015 3.945 3.960 0.000 0.000 0.424 61 G C -1.443 173.500 174.900 0.072 0.000 1.320 61 G CA -1.298 43.847 45.100 0.074 0.000 0.995 61 G HN -0.003 nan 8.290 nan 0.000 0.580 62 L N -0.008 121.267 121.223 0.087 0.000 2.416 62 L HA 0.480 4.820 4.340 0.000 0.000 0.272 62 L C 0.483 177.398 176.870 0.075 0.000 1.161 62 L CA -0.663 54.187 54.840 0.015 0.000 0.845 62 L CB 1.037 43.076 42.059 -0.034 0.000 1.119 62 L HN 0.370 nan 8.230 nan 0.000 0.464 63 V N 3.558 123.439 119.914 -0.056 0.000 2.435 63 V HA 0.348 4.468 4.120 0.000 0.000 0.290 63 V C -0.445 175.585 176.094 -0.107 0.000 1.030 63 V CA -0.385 61.951 62.300 0.060 0.000 0.881 63 V CB 1.483 33.344 31.823 0.064 0.000 0.983 63 V HN 0.342 nan 8.190 nan 0.000 0.445 64 F N 2.144 122.174 119.950 0.133 0.000 2.361 64 F HA 0.469 4.996 4.527 0.000 0.000 0.364 64 F C 0.732 176.637 175.800 0.175 0.000 1.117 64 F CA -0.463 57.637 58.000 0.167 0.000 1.071 64 F CB 1.593 40.739 39.000 0.244 0.000 1.188 64 F HN 0.325 nan 8.300 nan 0.000 0.464 65 T N 5.876 120.563 114.554 0.221 0.000 2.770 65 T HA 0.340 4.690 4.350 0.000 0.000 0.297 65 T C -2.558 172.232 174.700 0.150 0.000 0.997 65 T CA -1.414 60.781 62.100 0.159 0.000 0.949 65 T CB 1.108 70.029 68.868 0.088 0.000 0.941 65 T HN 0.218 nan 8.240 nan 0.000 0.457 66 P HA 0.458 nan 4.420 nan 0.000 0.282 66 P C -0.897 176.429 177.300 0.044 0.000 1.259 66 P CA -0.441 62.709 63.100 0.084 0.000 0.826 66 P CB 1.176 32.884 31.700 0.013 0.000 1.064 67 D N 1.623 122.041 120.400 0.031 0.000 2.714 67 D HA 0.338 4.978 4.640 0.000 0.000 0.264 67 D C -1.049 175.253 176.300 0.004 0.000 1.231 67 D CA -0.104 53.906 54.000 0.017 0.000 0.802 67 D CB -0.479 40.333 40.800 0.021 0.000 1.319 67 D HN 0.182 nan 8.370 nan 0.000 0.528 68 L N 1.327 122.543 121.223 -0.012 0.000 2.319 68 L HA 0.679 5.019 4.340 0.000 0.000 0.267 68 L C 0.017 176.868 176.870 -0.032 0.000 1.011 68 L CA -0.921 53.902 54.840 -0.028 0.000 0.818 68 L CB 1.964 43.990 42.059 -0.055 0.000 1.316 68 L HN 0.175 nan 8.230 nan 0.000 0.432 69 Q N -0.551 119.227 119.800 -0.036 0.000 2.511 69 Q HA 0.681 5.021 4.340 0.000 0.000 0.289 69 Q C 0.169 176.143 176.000 -0.043 0.000 1.021 69 Q CA -0.378 55.405 55.803 -0.033 0.000 0.785 69 Q CB 1.832 30.558 28.738 -0.020 0.000 1.472 69 Q HN 0.752 nan 8.270 nan 0.000 0.411 70 G N -0.050 108.725 108.800 -0.040 0.000 2.155 70 G HA2 -0.238 3.722 3.960 0.000 0.000 0.257 70 G HA3 -0.238 3.722 3.960 0.000 0.000 0.257 70 G C -0.352 174.511 174.900 -0.062 0.000 0.983 70 G CA 0.530 45.604 45.100 -0.045 0.000 0.676 70 G HN 0.427 nan 8.290 nan 0.000 0.528 71 L N 0.805 121.981 121.223 -0.078 0.000 2.387 71 L HA 0.647 4.988 4.340 0.000 0.000 0.266 71 L C 1.325 178.158 176.870 -0.062 0.000 1.059 71 L CA -0.414 54.357 54.840 -0.115 0.000 0.801 71 L CB 1.468 43.405 42.059 -0.203 0.000 1.223 71 L HN 0.350 nan 8.230 nan 0.000 0.456 72 S N -0.605 115.080 115.700 -0.026 0.000 2.565 72 S HA 0.135 4.605 4.470 0.000 0.000 0.276 72 S C -0.227 174.472 174.600 0.164 0.000 1.326 72 S CA -0.772 57.466 58.200 0.064 0.000 1.045 72 S CB 1.088 64.355 63.200 0.112 0.000 0.918 72 S HN 0.629 nan 8.310 nan 0.000 0.505 73 E N 1.337 121.561 120.200 0.040 0.000 2.452 73 E HA 0.415 4.765 4.350 0.000 0.000 0.261 73 E C 0.615 177.228 176.600 0.022 0.000 0.987 73 E CA 0.724 57.138 56.400 0.023 0.000 0.926 73 E CB -0.181 29.480 29.700 -0.064 0.000 0.934 73 E HN 1.095 nan 8.360 nan 0.000 0.452 74 G N 2.342 111.145 108.800 0.006 0.000 2.343 74 G HA2 -0.080 3.880 3.960 0.000 0.000 0.465 74 G HA3 -0.080 3.880 3.960 0.000 0.000 0.465 74 G C -1.213 173.595 174.900 -0.153 0.000 1.282 74 G CA -0.755 44.285 45.100 -0.101 0.000 0.996 74 G HN 0.537 nan 8.290 nan 0.000 0.521 75 L N 1.295 122.395 121.223 -0.204 0.000 2.326 75 L HA 0.560 4.900 4.340 0.000 0.000 0.278 75 L C 0.242 176.910 176.870 -0.337 0.000 1.092 75 L CA -0.741 54.009 54.840 -0.150 0.000 0.810 75 L CB 1.115 43.134 42.059 -0.066 0.000 1.153 75 L HN 0.552 nan 8.230 nan 0.000 0.439 76 H N 1.505 120.547 119.070 -0.046 0.000 2.600 76 H HA 0.248 4.804 4.556 0.000 0.000 0.357 76 H C -0.020 175.295 175.328 -0.023 0.000 1.106 76 H CA -0.724 55.304 56.048 -0.034 0.000 1.193 76 H CB 2.049 31.773 29.762 -0.062 0.000 1.594 76 H HN 0.745 nan 8.280 nan 0.000 0.526 77 G N 1.592 110.466 108.800 0.124 0.000 2.353 77 G HA2 0.139 4.099 3.960 0.000 0.000 0.239 77 G HA3 0.139 4.099 3.960 0.000 0.000 0.239 77 G C -0.962 173.899 174.900 -0.066 0.000 1.295 77 G CA 0.224 45.328 45.100 0.006 0.000 0.884 77 G HN 0.337 nan 8.290 nan 0.000 0.537 78 F N 3.002 122.598 119.950 -0.591 0.000 2.659 78 F HA 0.485 5.012 4.527 0.000 0.000 0.342 78 F C -0.450 175.029 175.800 -0.535 0.000 1.168 78 F CA -1.205 56.531 58.000 -0.439 0.000 1.003 78 F CB 1.108 39.997 39.000 -0.186 0.000 1.267 78 F HN 0.672 nan 8.300 nan 0.000 0.463 79 H N 4.616 123.653 119.070 -0.055 0.000 2.980 79 H HA 0.599 5.155 4.556 0.000 0.000 0.367 79 H C -0.987 174.270 175.328 -0.119 0.000 1.206 79 H CA -1.222 54.720 56.048 -0.176 0.000 1.126 79 H CB 1.775 31.353 29.762 -0.306 0.000 1.838 79 H HN 0.187 nan 8.280 nan 0.000 0.552 80 I N 2.415 122.998 120.570 0.021 0.000 2.371 80 I HA 0.132 4.302 4.170 0.000 0.000 0.290 80 I C 0.407 176.614 176.117 0.151 0.000 1.028 80 I CA 0.129 61.466 61.300 0.062 0.000 1.345 80 I CB 0.139 38.180 38.000 0.069 0.000 1.407 80 I HN 0.604 nan 8.210 nan 0.000 0.501 81 H N 4.552 123.641 119.070 0.031 0.000 2.525 81 H HA 0.160 4.716 4.556 0.000 0.000 0.340 81 H C 0.772 176.149 175.328 0.082 0.000 1.168 81 H CA -0.489 55.612 56.048 0.088 0.000 1.247 81 H CB 2.188 32.001 29.762 0.085 0.000 1.568 81 H HN 0.592 nan 8.280 nan 0.000 0.536 82 E N 1.576 121.913 120.200 0.228 0.000 2.085 82 E HA -0.141 4.209 4.350 0.000 0.000 0.194 82 E C -0.266 176.489 176.600 0.258 0.000 0.994 82 E CA 0.874 57.429 56.400 0.259 0.000 0.801 82 E CB 0.094 29.963 29.700 0.281 0.000 0.743 82 E HN 0.378 nan 8.360 nan 0.000 0.453 83 N N 2.123 120.925 118.700 0.170 0.000 2.509 83 N HA 0.158 4.898 4.740 0.000 0.000 0.287 83 N C -2.320 173.210 175.510 0.033 0.000 1.121 83 N CA -2.102 51.001 53.050 0.087 0.000 0.977 83 N CB 1.131 39.660 38.487 0.069 0.000 1.167 83 N HN 0.090 nan 8.380 nan 0.000 0.476 84 P HA 0.085 nan 4.420 nan 0.000 0.225 84 P C -0.748 176.531 177.300 -0.034 0.000 1.813 84 P CA 0.106 63.168 63.100 -0.063 0.000 1.013 84 P CB 0.007 31.635 31.700 -0.119 0.000 1.961 85 S N 0.465 116.156 115.700 -0.015 0.000 2.537 85 S HA 0.359 4.829 4.470 0.000 0.000 0.271 85 S C -0.127 174.460 174.600 -0.022 0.000 1.148 85 S CA -0.413 57.778 58.200 -0.016 0.000 0.868 85 S CB 0.744 63.940 63.200 -0.008 0.000 1.115 85 S HN 0.221 nan 8.310 nan 0.000 0.461 86 c N 2.839 121.421 118.600 -0.030 0.000 3.255 86 c HA 0.431 5.002 4.570 0.000 0.000 0.282 86 c C 0.301 174.368 174.090 -0.039 0.000 1.441 86 c CA -0.472 55.829 56.329 -0.046 0.000 1.785 86 c CB -1.047 41.433 42.510 -0.050 0.000 2.583 86 c HN 0.731 nan 8.230 nan 0.000 0.615 87 E N 3.232 123.417 120.200 -0.026 0.000 2.392 87 E HA 0.229 4.579 4.350 0.000 0.000 0.259 87 E C -2.154 174.436 176.600 -0.017 0.000 1.108 87 E CA -1.517 54.871 56.400 -0.020 0.000 0.916 87 E CB 0.250 29.943 29.700 -0.013 0.000 0.989 87 E HN 0.277 nan 8.360 nan 0.000 0.432 88 P HA 0.247 nan 4.420 nan 0.000 0.277 88 P C -0.721 176.578 177.300 -0.002 0.000 1.271 88 P CA -0.389 62.705 63.100 -0.010 0.000 0.795 88 P CB 1.134 32.827 31.700 -0.011 0.000 1.101 89 K N -0.462 119.940 120.400 0.003 0.000 2.546 89 K HA 0.212 4.532 4.320 0.000 0.000 0.264 89 K C -0.858 175.747 176.600 0.008 0.000 0.937 89 K CA -0.615 55.677 56.287 0.008 0.000 0.833 89 K CB 2.016 34.525 32.500 0.014 0.000 1.378 89 K HN 0.361 nan 8.250 nan 0.000 0.432 90 E N 2.148 122.352 120.200 0.008 0.000 2.324 90 E HA -0.032 4.318 4.350 0.000 0.000 0.271 90 E C -1.176 175.430 176.600 0.010 0.000 1.028 90 E CA 0.214 56.618 56.400 0.007 0.000 0.890 90 E CB 0.854 30.557 29.700 0.006 0.000 1.004 90 E HN 0.422 nan 8.360 nan 0.000 0.431 91 E N 4.434 124.640 120.200 0.010 0.000 2.267 91 E HA 0.095 4.445 4.350 0.000 0.000 0.248 91 E C -1.127 175.478 176.600 0.009 0.000 0.899 91 E CA -0.265 56.142 56.400 0.011 0.000 0.764 91 E CB 0.477 30.185 29.700 0.014 0.000 1.227 91 E HN 0.568 nan 8.360 nan 0.000 0.421 92 E N 2.993 123.198 120.200 0.007 0.000 2.320 92 E HA -0.290 4.060 4.350 0.000 0.000 0.234 92 E C 0.591 177.194 176.600 0.005 0.000 1.183 92 E CA 0.550 56.953 56.400 0.006 0.000 0.713 92 E CB -1.441 28.262 29.700 0.006 0.000 1.226 92 E HN 1.073 nan 8.360 nan 0.000 0.382 93 G N 0.262 109.065 108.800 0.005 0.000 2.184 93 G HA2 -0.386 3.574 3.960 0.000 0.000 0.264 93 G HA3 -0.386 3.574 3.960 0.000 0.000 0.264 93 G C 0.200 175.102 174.900 0.003 0.000 0.975 93 G CA 0.791 45.893 45.100 0.004 0.000 0.642 93 G HN 0.265 nan 8.290 nan 0.000 0.536 94 K N 0.482 120.884 120.400 0.004 0.000 2.293 94 K HA 0.664 4.984 4.320 0.000 0.000 0.267 94 K C 0.057 176.659 176.600 0.004 0.000 1.010 94 K CA -1.171 55.118 56.287 0.004 0.000 0.875 94 K CB 0.789 33.292 32.500 0.005 0.000 1.106 94 K HN 0.234 nan 8.250 nan 0.000 0.450 95 L N 4.751 125.975 121.223 0.002 0.000 2.565 95 L HA 0.233 4.573 4.340 0.000 0.000 0.275 95 L C -0.861 176.010 176.870 0.001 0.000 1.137 95 L CA 1.045 55.886 54.840 0.001 0.000 0.915 95 L CB -0.169 41.890 42.059 -0.001 0.000 1.232 95 L HN 0.717 nan 8.230 nan 0.000 0.473 96 T N 5.184 119.740 114.554 0.003 0.000 2.767 96 T HA 0.611 4.961 4.350 0.000 0.000 0.284 96 T C 0.293 174.991 174.700 -0.003 0.000 0.973 96 T CA -0.210 61.892 62.100 0.003 0.000 0.996 96 T CB 1.177 70.052 68.868 0.011 0.000 0.927 96 T HN 0.844 nan 8.240 nan 0.000 0.456 97 A N 2.285 125.099 122.820 -0.010 0.000 2.566 97 A HA 0.459 4.779 4.320 0.000 0.000 0.245 97 A C 1.680 179.242 177.584 -0.037 0.000 1.056 97 A CA 0.433 52.455 52.037 -0.025 0.000 0.757 97 A CB -0.959 18.022 19.000 -0.031 0.000 0.979 97 A HN 1.676 nan 8.150 nan 0.000 0.508 98 G N 1.455 110.226 108.800 -0.048 0.000 2.196 98 G HA2 -0.303 3.657 3.960 0.000 0.000 0.268 98 G HA3 -0.303 3.657 3.960 0.000 0.000 0.268 98 G C 0.785 175.660 174.900 -0.041 0.000 0.975 98 G CA 0.685 45.743 45.100 -0.070 0.000 0.648 98 G HN 0.847 nan 8.290 nan 0.000 0.538 99 L N 0.432 121.651 121.223 -0.006 0.000 2.353 99 L HA 0.039 4.379 4.340 0.000 0.000 0.220 99 L C 2.915 179.805 176.870 0.033 0.000 1.133 99 L CA 1.211 56.068 54.840 0.027 0.000 0.798 99 L CB -0.595 41.482 42.059 0.030 0.000 0.922 99 L HN 0.371 nan 8.230 nan 0.000 0.445 100 G N -0.367 108.441 108.800 0.014 0.000 2.559 100 G HA2 -0.142 3.819 3.960 0.000 0.000 0.216 100 G HA3 -0.142 3.819 3.960 0.000 0.000 0.216 100 G C 1.636 176.556 174.900 0.033 0.000 1.126 100 G CA 0.680 45.791 45.100 0.019 0.000 0.778 100 G HN 0.467 nan 8.290 nan 0.000 0.543 101 A N -0.335 122.506 122.820 0.035 0.000 2.119 101 A HA 0.502 4.822 4.320 0.000 0.000 0.216 101 A C 1.757 179.440 177.584 0.164 0.000 1.152 101 A CA 1.415 53.494 52.037 0.070 0.000 0.708 101 A CB -0.505 18.492 19.000 -0.005 0.000 0.805 101 A HN 1.700 nan 8.150 nan 0.000 0.460 102 G N -1.938 106.956 108.800 0.157 0.000 2.642 102 G HA2 0.213 4.173 3.960 0.000 0.000 0.231 102 G HA3 0.213 4.173 3.960 0.000 0.000 0.231 102 G C 0.519 175.579 174.900 0.267 0.000 1.338 102 G CA -0.253 44.948 45.100 0.169 0.000 0.883 102 G HN 1.374 nan 8.290 nan 0.000 0.570 103 G N -1.986 106.897 108.800 0.139 0.000 2.525 103 G HA2 0.587 4.547 3.960 0.000 0.000 0.287 103 G HA3 0.587 4.547 3.960 0.000 0.000 0.287 103 G C 0.071 174.866 174.900 -0.176 0.000 1.350 103 G CA -0.099 45.018 45.100 0.028 0.000 1.039 103 G HN 0.890 nan 8.290 nan 0.000 0.513 104 H N -1.130 117.574 119.070 -0.611 0.000 2.928 104 H HA -0.010 4.546 4.556 0.000 0.000 0.338 104 H C -0.443 174.677 175.328 -0.347 0.000 1.047 104 H CA -0.604 55.032 56.048 -0.687 0.000 1.435 104 H CB 0.930 30.221 29.762 -0.785 0.000 1.428 104 H HN 0.436 nan 8.280 nan 0.000 0.590 105 W N 4.470 125.623 121.300 -0.245 0.000 2.489 105 W HA -0.030 4.630 4.660 0.000 0.000 0.327 105 W C -0.203 176.231 176.519 -0.142 0.000 1.436 105 W CA -0.256 56.975 57.345 -0.191 0.000 1.315 105 W CB -0.079 29.231 29.460 -0.251 0.000 1.373 105 W HN 0.566 nan 8.180 nan 0.000 0.557 106 D N 8.064 128.252 120.400 -0.352 0.000 2.772 106 D HA 0.215 4.855 4.640 0.000 0.000 0.326 106 D C -1.196 174.869 176.300 -0.393 0.000 1.207 106 D CA -1.329 52.471 54.000 -0.334 0.000 0.777 106 D CB 0.781 41.511 40.800 -0.116 0.000 1.169 106 D HN 0.159 nan 8.370 nan 0.000 0.506 107 P HA -0.124 nan 4.420 nan 0.000 0.222 107 P C 0.645 177.796 177.300 -0.248 0.000 1.147 107 P CA 0.702 63.533 63.100 -0.448 0.000 0.790 107 P CB 0.401 31.709 31.700 -0.654 0.000 0.780 108 K N -0.835 119.415 120.400 -0.251 0.000 2.374 108 K HA 0.243 4.563 4.320 0.000 0.000 0.196 108 K C 0.952 177.495 176.600 -0.095 0.000 1.023 108 K CA 0.441 56.642 56.287 -0.144 0.000 1.103 108 K CB -0.150 32.268 32.500 -0.137 0.000 0.848 108 K HN 0.110 nan 8.250 nan 0.000 0.528 109 G N 1.750 110.495 108.800 -0.092 0.000 2.295 109 G HA2 -0.336 3.625 3.960 0.000 0.000 0.287 109 G HA3 -0.336 3.625 3.960 0.000 0.000 0.287 109 G C 0.806 175.685 174.900 -0.035 0.000 1.055 109 G CA 0.361 45.432 45.100 -0.048 0.000 0.922 109 G HN 0.390 nan 8.290 nan 0.000 0.503 110 A N 0.039 122.840 122.820 -0.033 0.000 1.969 110 A HA 0.277 4.597 4.320 0.000 0.000 0.218 110 A C 1.788 179.348 177.584 -0.041 0.000 1.169 110 A CA 1.975 53.982 52.037 -0.049 0.000 0.635 110 A CB -0.305 18.645 19.000 -0.083 0.000 0.810 110 A HN 1.395 nan 8.150 nan 0.000 0.445 111 K N -1.096 119.324 120.400 0.034 0.000 3.077 111 K HA -0.210 4.110 4.320 0.000 0.000 0.264 111 K C -0.097 176.482 176.600 -0.035 0.000 1.008 111 K CA 1.161 57.479 56.287 0.052 0.000 0.740 111 K CB -1.483 31.023 32.500 0.010 0.000 1.273 111 K HN 0.829 nan 8.250 nan 0.000 0.477 112 Q N 0.196 119.850 119.800 -0.244 0.000 2.403 112 Q HA 0.201 4.541 4.340 0.000 0.000 0.267 112 Q C -1.698 173.783 176.000 -0.866 0.000 0.991 112 Q CA -0.901 54.680 55.803 -0.370 0.000 0.906 112 Q CB 1.342 29.945 28.738 -0.224 0.000 1.422 112 Q HN 0.334 nan 8.270 nan 0.000 0.400 113 H N 1.728 120.391 119.070 -0.678 0.000 2.548 113 H HA 0.764 5.320 4.556 0.000 0.000 0.331 113 H C -0.269 174.863 175.328 -0.326 0.000 1.093 113 H CA 1.206 56.925 56.048 -0.548 0.000 1.367 113 H CB 1.422 31.048 29.762 -0.227 0.000 1.455 113 H HN 0.777 nan 8.280 nan 0.000 0.519 114 G N 2.666 110.961 108.800 -0.841 0.000 2.871 114 G HA2 0.182 4.142 3.960 0.000 0.000 0.282 114 G HA3 0.182 4.142 3.960 0.000 0.000 0.282 114 G C -1.516 172.977 174.900 -0.678 0.000 1.212 114 G CA -0.760 43.964 45.100 -0.627 0.000 0.812 114 G HN 0.484 nan 8.290 nan 0.000 0.547 115 Y N 0.502 120.463 120.300 -0.565 0.000 2.300 115 Y HA 0.346 4.896 4.550 -0.000 0.000 0.328 115 Y C -1.203 174.100 175.900 -0.996 0.000 1.270 115 Y CA -1.398 56.030 58.100 -1.120 0.000 1.352 115 Y CB 1.272 38.880 38.460 -1.420 0.000 1.286 115 Y HN 0.193 nan 8.280 nan 0.000 0.536 116 P HA -0.126 nan 4.420 nan 0.000 0.223 116 P C 0.009 177.190 177.300 -0.198 0.000 1.151 116 P CA 1.475 64.306 63.100 -0.448 0.000 0.787 116 P CB -0.024 31.502 31.700 -0.291 0.000 0.788 117 W N -0.907 120.392 121.300 -0.001 0.000 3.223 117 W HA 0.409 5.069 4.660 -0.000 0.000 0.389 117 W C 0.081 176.595 176.519 -0.007 0.000 1.118 117 W CA -0.593 56.746 57.345 -0.010 0.000 1.902 117 W CB -1.101 28.332 29.460 -0.045 0.000 1.094 117 W HN -0.121 nan 8.180 nan 0.000 0.666 118 Q N 1.838 121.600 119.800 -0.064 0.000 2.347 118 Q HA 0.102 4.442 4.340 0.000 0.000 0.262 118 Q C 0.654 176.637 176.000 -0.029 0.000 0.980 118 Q CA -0.278 55.518 55.803 -0.011 0.000 0.867 118 Q CB 1.174 29.886 28.738 -0.045 0.000 1.242 118 Q HN 0.047 nan 8.270 nan 0.000 0.453 119 D N 2.628 123.030 120.400 0.003 0.000 2.219 119 D HA -0.133 4.507 4.640 0.000 0.000 0.205 119 D C 0.233 176.507 176.300 -0.043 0.000 0.970 119 D CA 1.083 55.075 54.000 -0.013 0.000 0.851 119 D CB 0.325 41.127 40.800 0.004 0.000 0.943 119 D HN 0.678 nan 8.370 nan 0.000 0.488 120 D N -0.050 120.320 120.400 -0.050 0.000 2.706 120 D HA 0.294 4.934 4.640 0.000 0.000 0.236 120 D C -0.067 176.161 176.300 -0.121 0.000 1.231 120 D CA -0.379 53.579 54.000 -0.071 0.000 0.828 120 D CB -0.074 40.694 40.800 -0.054 0.000 1.015 120 D HN -0.046 nan 8.370 nan 0.000 0.484 121 A N -0.084 122.648 122.820 -0.146 0.000 2.386 121 A HA 0.516 4.836 4.320 0.000 0.000 0.308 121 A C -0.576 176.904 177.584 -0.173 0.000 1.128 121 A CA -0.895 50.996 52.037 -0.244 0.000 0.789 121 A CB 0.435 19.267 19.000 -0.279 0.000 1.325 121 A HN 0.361 nan 8.150 nan 0.000 0.437 122 H N 0.261 119.264 119.070 -0.112 0.000 3.140 122 H HA -0.029 4.527 4.556 0.000 0.000 0.316 122 H C 0.981 176.236 175.328 -0.123 0.000 0.986 122 H CA 0.088 56.076 56.048 -0.101 0.000 1.397 122 H CB 0.440 30.206 29.762 0.007 0.000 1.377 122 H HN 0.543 nan 8.280 nan 0.000 0.585 123 L N 3.556 124.732 121.223 -0.078 0.000 2.275 123 L HA -0.009 4.331 4.340 0.000 0.000 0.215 123 L C 2.194 179.083 176.870 0.032 0.000 1.119 123 L CA 1.716 56.483 54.840 -0.122 0.000 0.790 123 L CB -0.402 41.424 42.059 -0.388 0.000 0.919 123 L HN 0.822 nan 8.230 nan 0.000 0.443 124 G N -1.696 107.165 108.800 0.102 0.000 2.920 124 G HA2 -0.073 3.887 3.960 0.000 0.000 0.208 124 G HA3 -0.073 3.887 3.960 0.000 0.000 0.208 124 G C -0.003 174.950 174.900 0.088 0.000 1.159 124 G CA -0.212 44.994 45.100 0.176 0.000 0.784 124 G HN 0.296 nan 8.290 nan 0.000 0.535 125 D N 1.177 121.630 120.400 0.088 0.000 2.344 125 D HA 0.302 4.942 4.640 0.000 0.000 0.253 125 D C 0.554 176.876 176.300 0.037 0.000 1.255 125 D CA 0.295 54.357 54.000 0.104 0.000 0.894 125 D CB 1.307 42.088 40.800 -0.032 0.000 1.067 125 D HN 0.125 nan 8.370 nan 0.000 0.492 126 L N 3.242 124.499 121.223 0.055 0.000 2.365 126 L HA 0.495 4.835 4.340 0.000 0.000 0.267 126 L C -2.132 174.829 176.870 0.152 0.000 1.033 126 L CA -2.254 52.560 54.840 -0.042 0.000 0.802 126 L CB 0.867 42.696 42.059 -0.384 0.000 1.267 126 L HN 0.025 nan 8.230 nan 0.000 0.457 127 P HA 0.082 nan 4.420 nan 0.000 0.272 127 P C -0.797 176.697 177.300 0.323 0.000 1.223 127 P CA -0.263 63.005 63.100 0.280 0.000 0.784 127 P CB 0.592 32.463 31.700 0.285 0.000 0.923 128 A N 2.519 125.517 122.820 0.296 0.000 2.483 128 A HA 0.212 4.532 4.320 0.000 0.000 0.238 128 A C -0.157 177.474 177.584 0.078 0.000 1.070 128 A CA 0.027 52.165 52.037 0.168 0.000 0.770 128 A CB -0.547 18.518 19.000 0.109 0.000 1.008 128 A HN 0.592 nan 8.150 nan 0.000 0.497 129 L N 1.934 123.110 121.223 -0.079 0.000 2.305 129 L HA 0.471 4.811 4.340 0.000 0.000 0.281 129 L C 0.257 177.080 176.870 -0.078 0.000 1.085 129 L CA 0.512 55.191 54.840 -0.268 0.000 0.813 129 L CB 1.301 42.936 42.059 -0.707 0.000 1.157 129 L HN 0.641 nan 8.230 nan 0.000 0.436 130 T N 4.803 119.326 114.554 -0.052 0.000 2.744 130 T HA 0.498 4.848 4.350 0.000 0.000 0.291 130 T C -0.499 174.206 174.700 0.010 0.000 0.957 130 T CA -0.318 61.785 62.100 0.005 0.000 1.002 130 T CB 0.934 69.813 68.868 0.018 0.000 0.919 130 T HN 0.371 nan 8.240 nan 0.000 0.468 131 V N 5.708 125.659 119.914 0.062 0.000 2.409 131 V HA 0.393 4.513 4.120 0.000 0.000 0.291 131 V C 0.341 176.465 176.094 0.049 0.000 1.020 131 V CA -0.852 61.480 62.300 0.053 0.000 0.848 131 V CB 1.195 33.082 31.823 0.107 0.000 0.990 131 V HN 0.761 nan 8.190 nan 0.000 0.430 132 L N 2.542 123.787 121.223 0.037 0.000 2.482 132 L HA 0.293 4.633 4.340 0.000 0.000 0.242 132 L C 1.878 178.789 176.870 0.068 0.000 1.210 132 L CA -0.327 54.548 54.840 0.058 0.000 0.819 132 L CB 0.069 42.163 42.059 0.058 0.000 1.203 132 L HN 0.729 nan 8.230 nan 0.000 0.495 133 H N 0.599 119.676 119.070 0.012 0.000 2.390 133 H HA -0.202 4.354 4.556 0.000 0.000 0.298 133 H C 1.434 176.768 175.328 0.010 0.000 1.106 133 H CA 2.194 58.249 56.048 0.011 0.000 1.297 133 H CB 0.102 29.868 29.762 0.008 0.000 1.375 133 H HN 0.751 nan 8.280 nan 0.000 0.509 134 D N -1.001 119.464 120.400 0.108 0.000 2.352 134 D HA 0.052 4.692 4.640 0.000 0.000 0.232 134 D C 1.572 177.872 176.300 -0.000 0.000 1.055 134 D CA 0.753 54.786 54.000 0.055 0.000 0.891 134 D CB -0.662 40.179 40.800 0.068 0.000 0.897 134 D HN 0.567 nan 8.370 nan 0.000 0.529 135 G N -0.012 108.776 108.800 -0.020 0.000 2.162 135 G HA2 -0.271 3.689 3.960 0.000 0.000 0.260 135 G HA3 -0.271 3.689 3.960 0.000 0.000 0.260 135 G C 0.444 175.329 174.900 -0.025 0.000 0.976 135 G CA 0.717 45.798 45.100 -0.030 0.000 0.655 135 G HN 0.842 nan 8.290 nan 0.000 0.533 136 T N -2.217 112.331 114.554 -0.009 0.000 2.943 136 T HA 0.864 5.214 4.350 0.000 0.000 0.284 136 T C -0.135 174.556 174.700 -0.016 0.000 1.015 136 T CA 0.282 62.375 62.100 -0.013 0.000 1.042 136 T CB 2.420 71.288 68.868 -0.000 0.000 1.055 136 T HN 1.822 nan 8.240 nan 0.000 0.500 137 A N 1.417 124.220 122.820 -0.027 0.000 2.385 137 A HA 0.664 4.984 4.320 0.000 0.000 0.290 137 A C 0.630 178.202 177.584 -0.019 0.000 1.094 137 A CA -0.350 51.666 52.037 -0.036 0.000 0.729 137 A CB 1.086 20.034 19.000 -0.087 0.000 1.194 137 A HN 1.219 nan 8.150 nan 0.000 0.442 138 T N -1.621 112.932 114.554 -0.002 0.000 3.041 138 T HA 0.179 4.529 4.350 0.000 0.000 0.276 138 T C 0.334 175.051 174.700 0.029 0.000 0.948 138 T CA 0.034 62.144 62.100 0.016 0.000 0.885 138 T CB -0.421 68.457 68.868 0.018 0.000 1.175 138 T HN 0.578 nan 8.240 nan 0.000 0.529 139 N N 4.068 122.784 118.700 0.025 0.000 2.431 139 N HA 0.162 4.902 4.740 0.000 0.000 0.265 139 N C -2.462 173.091 175.510 0.072 0.000 1.184 139 N CA -1.061 52.016 53.050 0.044 0.000 0.943 139 N CB 1.084 39.594 38.487 0.038 0.000 1.080 139 N HN 0.266 nan 8.380 nan 0.000 0.477 140 P HA 0.083 nan 4.420 nan 0.000 0.274 140 P C -0.683 176.723 177.300 0.176 0.000 1.231 140 P CA -0.310 62.878 63.100 0.146 0.000 0.790 140 P CB 1.333 33.107 31.700 0.123 0.000 0.951 141 V N 0.117 120.188 119.914 0.262 0.000 2.876 141 V HA 0.618 4.738 4.120 0.000 0.000 0.312 141 V C -0.813 175.483 176.094 0.337 0.000 1.085 141 V CA -1.257 61.208 62.300 0.276 0.000 0.945 141 V CB 1.793 33.793 31.823 0.295 0.000 1.017 141 V HN 0.411 nan 8.190 nan 0.000 0.428 142 L N 3.433 124.828 121.223 0.286 0.000 2.309 142 L HA 0.926 5.266 4.340 0.000 0.000 0.282 142 L C 0.307 177.356 176.870 0.299 0.000 1.036 142 L CA -0.198 54.817 54.840 0.292 0.000 0.806 142 L CB 1.430 43.619 42.059 0.218 0.000 1.220 142 L HN 1.131 nan 8.230 nan 0.000 0.429 143 A N 7.053 130.070 122.820 0.329 0.000 2.511 143 A HA 0.551 4.871 4.320 0.000 0.000 0.340 143 A C -1.836 175.886 177.584 0.229 0.000 1.396 143 A CA -1.182 51.011 52.037 0.260 0.000 0.887 143 A CB -0.038 19.140 19.000 0.297 0.000 1.145 143 A HN 0.711 nan 8.150 nan 0.000 0.497 144 P HA -0.204 nan 4.420 nan 0.000 0.219 144 P C 0.999 178.382 177.300 0.139 0.000 1.146 144 P CA 1.124 64.336 63.100 0.187 0.000 0.808 144 P CB 0.243 32.069 31.700 0.210 0.000 0.779 145 R N -0.952 119.624 120.500 0.127 0.000 2.275 145 R HA 0.189 4.529 4.340 0.000 0.000 0.199 145 R C 0.901 177.259 176.300 0.097 0.000 0.989 145 R CA 0.079 56.233 56.100 0.090 0.000 1.016 145 R CB -0.195 30.140 30.300 0.060 0.000 0.918 145 R HN 0.264 nan 8.270 nan 0.000 0.473 146 L N 1.744 123.049 121.223 0.136 0.000 2.257 146 L HA 0.197 4.537 4.340 0.000 0.000 0.290 146 L C 0.860 177.772 176.870 0.071 0.000 1.044 146 L CA -0.348 54.589 54.840 0.162 0.000 0.810 146 L CB 1.253 43.467 42.059 0.258 0.000 1.193 146 L HN -0.141 nan 8.230 nan 0.000 0.425 147 K N 1.283 121.676 120.400 -0.010 0.000 2.335 147 K HA 0.199 4.519 4.320 0.000 0.000 0.195 147 K C 0.001 176.261 176.600 -0.567 0.000 1.058 147 K CA 0.560 56.672 56.287 -0.291 0.000 0.988 147 K CB 0.368 32.632 32.500 -0.393 0.000 0.880 147 K HN 0.541 nan 8.250 nan 0.000 0.513 148 H N -0.725 118.389 119.070 0.074 0.000 2.717 148 H HA 0.280 4.836 4.556 0.000 0.000 0.366 148 H C 1.057 176.413 175.328 0.046 0.000 1.132 148 H CA -0.560 55.517 56.048 0.050 0.000 1.180 148 H CB 1.962 31.754 29.762 0.049 0.000 1.678 148 H HN -0.276 nan 8.280 nan 0.000 0.537 149 L N 0.413 121.709 121.223 0.121 0.000 2.013 149 L HA -0.243 4.097 4.340 0.000 0.000 0.212 149 L C 1.689 178.599 176.870 0.066 0.000 1.073 149 L CA 2.022 56.893 54.840 0.051 0.000 0.753 149 L CB -0.180 41.890 42.059 0.018 0.000 0.890 149 L HN 0.760 nan 8.230 nan 0.000 0.432 150 D N -0.167 120.285 120.400 0.087 0.000 2.182 150 D HA -0.223 4.417 4.640 0.000 0.000 0.201 150 D C 1.645 177.999 176.300 0.091 0.000 0.986 150 D CA 1.114 55.152 54.000 0.063 0.000 0.847 150 D CB 0.083 40.913 40.800 0.051 0.000 0.942 150 D HN 0.265 nan 8.370 nan 0.000 0.467 151 D N -0.546 119.951 120.400 0.161 0.000 2.218 151 D HA -0.124 4.516 4.640 0.000 0.000 0.204 151 D C 2.107 178.461 176.300 0.090 0.000 0.976 151 D CA 1.173 55.313 54.000 0.234 0.000 0.853 151 D CB 0.014 41.030 40.800 0.360 0.000 0.939 151 D HN 0.390 nan 8.370 nan 0.000 0.481 152 V N -1.948 117.996 119.914 0.051 0.000 3.590 152 V HA 0.178 4.298 4.120 0.000 0.000 0.265 152 V C 0.904 176.996 176.094 -0.005 0.000 1.239 152 V CA -0.200 62.087 62.300 -0.022 0.000 1.117 152 V CB -0.291 31.567 31.823 0.058 0.000 0.818 152 V HN -0.118 nan 8.190 nan 0.000 0.451 153 R N 1.291 121.771 120.500 -0.032 0.000 2.590 153 R HA 0.462 4.802 4.340 0.000 0.000 0.274 153 R C 1.340 177.479 176.300 -0.268 0.000 1.061 153 R CA 0.840 56.880 56.100 -0.099 0.000 1.081 153 R CB 0.334 30.593 30.300 -0.068 0.000 0.984 153 R HN 0.655 nan 8.270 nan 0.000 0.448 154 G N 1.167 109.784 108.800 -0.304 0.000 2.143 154 G HA2 -0.219 3.741 3.960 0.000 0.000 0.249 154 G HA3 -0.219 3.741 3.960 0.000 0.000 0.249 154 G C -0.093 174.340 174.900 -0.778 0.000 0.981 154 G CA -0.103 44.709 45.100 -0.480 0.000 0.665 154 G HN 0.693 nan 8.290 nan 0.000 0.528 155 H N -0.514 118.427 119.070 -0.215 0.000 3.043 155 H HA 0.802 5.358 4.556 0.000 0.000 0.302 155 H C 0.242 175.490 175.328 -0.133 0.000 1.506 155 H CA 0.148 56.050 56.048 -0.243 0.000 1.282 155 H CB 1.459 30.928 29.762 -0.489 0.000 1.914 155 H HN 0.580 nan 8.280 nan 0.000 0.625 156 S N 0.096 115.833 115.700 0.063 0.000 2.599 156 S HA 0.611 5.081 4.470 0.000 0.000 0.294 156 S C -0.539 174.081 174.600 0.032 0.000 1.094 156 S CA -0.861 57.357 58.200 0.029 0.000 0.931 156 S CB 2.018 65.228 63.200 0.017 0.000 1.093 156 S HN 0.539 nan 8.310 nan 0.000 0.488 157 I N 1.547 122.116 120.570 -0.002 0.000 2.406 157 I HA 0.645 4.815 4.170 0.000 0.000 0.290 157 I C -1.276 174.807 176.117 -0.057 0.000 0.999 157 I CA -1.027 60.245 61.300 -0.047 0.000 1.124 157 I CB 1.674 39.647 38.000 -0.045 0.000 1.289 157 I HN 0.830 nan 8.210 nan 0.000 0.441 158 M N 8.268 127.820 119.600 -0.079 0.000 2.456 158 M HA 0.590 5.070 4.480 0.000 0.000 0.324 158 M C -1.597 174.678 176.300 -0.043 0.000 1.124 158 M CA -0.215 54.983 55.300 -0.169 0.000 0.959 158 M CB 1.702 34.026 32.600 -0.460 0.000 1.692 158 M HN 0.404 nan 8.290 nan 0.000 0.444 159 I N 4.607 125.115 120.570 -0.104 0.000 2.410 159 I HA 0.339 4.509 4.170 0.000 0.000 0.286 159 I C -0.358 175.664 176.117 -0.159 0.000 1.009 159 I CA -0.711 60.574 61.300 -0.026 0.000 1.111 159 I CB 1.117 39.077 38.000 -0.066 0.000 1.262 159 I HN 0.599 nan 8.210 nan 0.000 0.443 160 H N 3.798 122.889 119.070 0.034 0.000 2.495 160 H HA 0.236 4.792 4.556 0.000 0.000 0.350 160 H C 0.702 176.129 175.328 0.166 0.000 1.202 160 H CA -0.323 55.773 56.048 0.080 0.000 1.322 160 H CB 1.619 31.449 29.762 0.114 0.000 1.544 160 H HN 0.518 nan 8.280 nan 0.000 0.565 161 T N 1.062 115.768 114.554 0.254 0.000 2.857 161 T HA -0.014 4.336 4.350 0.000 0.000 0.266 161 T C 1.263 176.092 174.700 0.216 0.000 1.048 161 T CA 1.028 63.267 62.100 0.232 0.000 1.139 161 T CB -0.127 68.815 68.868 0.124 0.000 0.874 161 T HN 0.680 nan 8.240 nan 0.000 0.455 162 G N -0.172 108.719 108.800 0.152 0.000 2.537 162 G HA2 0.575 4.535 3.960 0.000 0.000 0.297 162 G HA3 0.575 4.535 3.960 0.000 0.000 0.297 162 G C 0.464 175.358 174.900 -0.009 0.000 1.310 162 G CA -0.243 44.875 45.100 0.031 0.000 1.027 162 G HN 0.373 nan 8.290 nan 0.000 0.505 163 G N -1.696 107.061 108.800 -0.072 0.000 2.582 163 G HA2 0.450 4.410 3.960 0.000 0.000 0.232 163 G HA3 0.450 4.410 3.960 0.000 0.000 0.232 163 G C -1.109 173.754 174.900 -0.061 0.000 1.458 163 G CA -0.049 45.002 45.100 -0.083 0.000 1.062 163 G HN 0.552 nan 8.290 nan 0.000 0.566 164 D N -0.681 119.660 120.400 -0.099 0.000 2.613 164 D HA 0.100 4.740 4.640 0.000 0.000 0.230 164 D C 0.045 176.169 176.300 -0.295 0.000 1.365 164 D CA -0.613 53.281 54.000 -0.177 0.000 0.976 164 D CB 0.772 41.449 40.800 -0.206 0.000 1.415 164 D HN 0.280 nan 8.370 nan 0.000 0.589 165 N N 2.796 121.380 118.700 -0.193 0.000 2.268 165 N HA -0.060 4.680 4.740 0.000 0.000 0.204 165 N C -0.109 175.296 175.510 -0.175 0.000 1.124 165 N CA 0.050 53.029 53.050 -0.119 0.000 0.838 165 N CB -0.288 38.174 38.487 -0.041 0.000 0.994 165 N HN 0.464 nan 8.380 nan 0.000 0.489 166 H N -1.158 117.821 119.070 -0.151 0.000 2.791 166 H HA -0.156 4.400 4.556 -0.000 0.000 0.302 166 H C -0.661 174.381 175.328 -0.476 0.000 1.198 166 H CA 1.114 56.865 56.048 -0.495 0.000 1.145 166 H CB -1.867 27.198 29.762 -1.162 0.000 1.385 166 H HN 0.499 nan 8.280 nan 0.000 0.409 167 S N -1.039 114.637 115.700 -0.040 0.000 2.625 167 S HA 0.286 4.756 4.470 0.000 0.000 0.271 167 S C 0.049 174.679 174.600 0.050 0.000 1.161 167 S CA -0.687 57.498 58.200 -0.026 0.000 0.820 167 S CB 1.713 64.903 63.200 -0.017 0.000 1.137 167 S HN 0.167 nan 8.310 nan 0.000 0.470 168 D N 0.989 121.408 120.400 0.032 0.000 2.342 168 D HA 0.196 4.836 4.640 0.000 0.000 0.221 168 D C -0.439 175.899 176.300 0.064 0.000 1.101 168 D CA 0.455 54.465 54.000 0.017 0.000 0.837 168 D CB 0.064 40.862 40.800 -0.002 0.000 0.938 168 D HN 0.526 nan 8.370 nan 0.000 0.508 169 H N -0.099 118.952 119.070 -0.031 0.000 2.894 169 H HA 0.235 4.791 4.556 -0.000 0.000 0.367 169 H C -2.031 173.287 175.328 -0.018 0.000 1.144 169 H CA -1.332 54.702 56.048 -0.024 0.000 1.180 169 H CB 2.468 32.221 29.762 -0.016 0.000 1.758 169 H HN -0.291 nan 8.280 nan 0.000 0.541 170 P HA 0.161 nan 4.420 nan 0.000 0.245 170 P C -0.579 176.512 177.300 -0.349 0.000 1.212 170 P CA 0.358 62.908 63.100 -0.917 0.000 0.774 170 P CB 0.559 31.866 31.700 -0.655 0.000 0.999 171 A N 1.312 124.015 122.820 -0.195 0.000 2.386 171 A HA 0.683 5.003 4.320 0.000 0.000 0.311 171 A C -2.790 174.738 177.584 -0.093 0.000 1.068 171 A CA -2.178 49.788 52.037 -0.118 0.000 0.743 171 A CB 1.274 20.210 19.000 -0.106 0.000 1.258 171 A HN -0.123 nan 8.150 nan 0.000 0.429 172 P HA 0.228 nan 4.420 nan 0.000 0.269 172 P C 0.120 177.308 177.300 -0.186 0.000 1.215 172 P CA 0.307 63.345 63.100 -0.103 0.000 0.780 172 P CB 0.442 32.089 31.700 -0.089 0.000 0.898 173 L N 0.348 121.410 121.223 -0.269 0.000 3.678 173 L HA -0.294 4.047 4.340 0.000 0.000 0.425 173 L C 1.285 177.768 176.870 -0.644 0.000 1.240 173 L CA 0.662 55.142 54.840 -0.601 0.000 0.876 173 L CB -2.729 38.974 42.059 -0.595 0.000 1.766 173 L HN 0.875 nan 8.230 nan 0.000 0.917 174 G N -1.476 107.151 108.800 -0.288 0.000 2.189 174 G HA2 -0.041 3.919 3.960 0.000 0.000 0.267 174 G HA3 -0.041 3.919 3.960 0.000 0.000 0.267 174 G C 1.151 175.971 174.900 -0.133 0.000 0.975 174 G CA 0.686 45.709 45.100 -0.128 0.000 0.644 174 G HN 1.997 nan 8.290 nan 0.000 0.537 175 G N -1.376 107.334 108.800 -0.149 0.000 2.136 175 G HA2 0.099 4.059 3.960 0.000 0.000 0.242 175 G HA3 0.099 4.059 3.960 0.000 0.000 0.242 175 G C 1.910 176.755 174.900 -0.091 0.000 0.989 175 G CA 1.094 46.130 45.100 -0.106 0.000 0.682 175 G HN 1.921 nan 8.290 nan 0.000 0.522 176 G N -0.002 108.711 108.800 -0.145 0.000 2.422 176 G HA2 0.378 4.338 3.960 0.000 0.000 0.218 176 G HA3 0.378 4.338 3.960 0.000 0.000 0.218 176 G C 1.984 176.893 174.900 0.014 0.000 1.146 176 G CA 1.791 46.811 45.100 -0.133 0.000 0.769 176 G HN 2.213 nan 8.290 nan 0.000 0.547 177 G N 0.189 108.987 108.800 -0.003 0.000 2.566 177 G HA2 -0.203 3.757 3.960 0.000 0.000 0.280 177 G HA3 -0.203 3.757 3.960 0.000 0.000 0.280 177 G C -2.052 172.984 174.900 0.228 0.000 1.225 177 G CA -0.032 45.118 45.100 0.083 0.000 0.966 177 G HN 0.548 nan 8.290 nan 0.000 0.560 178 P HA 0.261 nan 4.420 nan 0.000 0.269 178 P C -0.045 177.344 177.300 0.148 0.000 1.211 178 P CA 0.354 63.537 63.100 0.139 0.000 0.781 178 P CB 0.210 31.954 31.700 0.073 0.000 0.877 179 R N 1.860 122.362 120.500 0.004 0.000 2.198 179 R HA 0.337 4.677 4.340 0.000 0.000 0.339 179 R C 1.091 177.316 176.300 -0.125 0.000 1.020 179 R CA -0.318 55.669 56.100 -0.187 0.000 0.864 179 R CB 0.598 30.758 30.300 -0.233 0.000 1.105 179 R HN 0.577 nan 8.270 nan 0.000 0.463 180 M N 1.754 121.276 119.600 -0.131 0.000 2.325 180 M HA 0.193 4.673 4.480 0.000 0.000 0.265 180 M C -0.028 176.203 176.300 -0.116 0.000 1.094 180 M CA 1.306 56.548 55.300 -0.097 0.000 1.161 180 M CB 0.644 33.192 32.600 -0.088 0.000 1.358 180 M HN 0.629 nan 8.290 nan 0.000 0.446 181 A N -0.920 121.815 122.820 -0.142 0.000 2.556 181 A HA 0.662 4.982 4.320 0.000 0.000 0.294 181 A C -1.510 176.006 177.584 -0.113 0.000 1.091 181 A CA -0.679 51.291 52.037 -0.112 0.000 0.704 181 A CB 1.542 20.478 19.000 -0.106 0.000 1.300 181 A HN 0.516 nan 8.150 nan 0.000 0.406 182 c N -0.218 118.335 118.600 -0.079 0.000 3.307 182 c HA 0.901 5.471 4.570 0.000 0.000 0.333 182 c C -0.176 173.892 174.090 -0.036 0.000 1.291 182 c CA 0.578 56.862 56.329 -0.075 0.000 1.273 182 c CB 1.116 43.555 42.510 -0.117 0.000 1.580 182 c HN 2.056 nan 8.230 nan 0.000 0.481 183 G N 2.054 110.842 108.800 -0.021 0.000 2.706 183 G HA2 0.623 4.583 3.960 0.000 0.000 0.297 183 G HA3 0.623 4.583 3.960 0.000 0.000 0.297 183 G C -1.737 173.159 174.900 -0.008 0.000 1.403 183 G CA -0.321 44.776 45.100 -0.005 0.000 0.954 183 G HN 0.986 nan 8.290 nan 0.000 0.500 184 V N 2.174 122.081 119.914 -0.013 0.000 2.439 184 V HA 0.346 4.466 4.120 0.000 0.000 0.282 184 V C 0.291 176.375 176.094 -0.018 0.000 1.039 184 V CA -0.491 61.797 62.300 -0.020 0.000 0.913 184 V CB 1.322 33.127 31.823 -0.030 0.000 0.983 184 V HN 0.571 nan 8.190 nan 0.000 0.460 185 I N 6.340 126.896 120.570 -0.023 0.000 2.322 185 I HA 0.285 4.455 4.170 0.000 0.000 0.292 185 I C 0.503 176.588 176.117 -0.052 0.000 1.060 185 I CA -0.393 60.893 61.300 -0.024 0.000 1.309 185 I CB 0.336 38.329 38.000 -0.011 0.000 1.415 185 I HN 0.518 nan 8.210 nan 0.000 0.492 186 K N 0.000 120.375 120.400 -0.042 0.000 2.780 186 K HA 0.000 4.320 4.320 0.000 0.000 0.191 186 K CA 0.000 56.258 56.287 -0.048 0.000 0.838 186 K CB 0.000 32.479 32.500 -0.035 0.000 1.064 186 K HN 0.000 nan 8.250 nan 0.000 0.543