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 2a7k_1_D DATA FIRST_RESID 1 DATA SEQUENCE MVFEENSDEV RVITLDHPNK HNPFSRTLET SVKDALARAN ADDSVRAVVV DATA SEQUENCE YGGAERSFSA GGDFNEVKQL XXSEDIEEWI DRVIDLYQAV LNVNKPTIAA DATA SEQUENCE VDGYAIGMGF QFALMFDQRL MASTANFVMP ELKHGIGCSV GAAILGFTHG DATA SEQUENCE FSTMQEIIYQ CQSLDAPRCV DYRLVNQVVE SSALLDAAIT QAHVMASYPA DATA SEQUENCE SAFINTKRAV NKPFIHLLEQ TRDASKAVHK 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 0.000 176.132 176.300 -0.280 0.000 1.140 1 M CA 0.000 55.172 55.300 -0.213 0.000 0.988 1 M CB 0.000 32.504 32.600 -0.160 0.000 1.302 2 V N -1.912 117.831 119.914 -0.285 0.000 3.078 2 V HA 0.791 4.911 4.120 -0.000 0.000 0.311 2 V C -1.215 174.667 176.094 -0.353 0.000 1.138 2 V CA -0.789 61.319 62.300 -0.320 0.000 1.007 2 V CB 2.018 33.781 31.823 -0.100 0.000 1.045 2 V HN 0.096 nan 8.190 nan 0.000 0.432 3 F N 0.241 120.206 119.950 0.025 0.000 2.507 3 F HA 0.776 5.302 4.527 -0.000 0.000 0.327 3 F C 0.350 176.179 175.800 0.049 0.000 1.068 3 F CA -0.808 57.211 58.000 0.032 0.000 0.965 3 F CB 1.671 40.690 39.000 0.032 0.000 1.192 3 F HN 0.586 nan 8.300 nan 0.000 0.476 4 E N 1.931 122.279 120.200 0.248 0.000 2.185 4 E HA 0.422 4.772 4.350 -0.000 0.000 0.261 4 E C -0.941 175.735 176.600 0.126 0.000 0.879 4 E CA -0.749 55.746 56.400 0.158 0.000 0.756 4 E CB 1.926 31.695 29.700 0.114 0.000 1.152 4 E HN 0.437 nan 8.360 nan 0.000 0.416 5 E N 2.020 122.285 120.200 0.109 0.000 2.433 5 E HA 0.461 4.811 4.350 -0.000 0.000 0.273 5 E C -0.807 175.827 176.600 0.057 0.000 0.950 5 E CA -1.016 55.427 56.400 0.072 0.000 0.796 5 E CB 1.777 31.513 29.700 0.061 0.000 1.330 5 E HN 0.333 nan 8.360 nan 0.000 0.455 6 N N 0.169 118.894 118.700 0.040 0.000 2.258 6 N HA 0.203 4.943 4.740 -0.000 0.000 0.299 6 N C -1.219 174.311 175.510 0.035 0.000 1.047 6 N CA -0.431 52.640 53.050 0.034 0.000 0.814 6 N CB 2.196 40.703 38.487 0.033 0.000 1.413 6 N HN 0.194 nan 8.380 nan 0.000 0.478 7 S N 1.965 117.686 115.700 0.035 0.000 2.426 7 S HA 0.206 4.676 4.470 -0.000 0.000 0.236 7 S C 0.062 174.738 174.600 0.127 0.000 1.368 7 S CA -0.381 57.865 58.200 0.077 0.000 1.154 7 S CB -0.472 62.776 63.200 0.079 0.000 1.037 7 S HN 0.509 nan 8.310 nan 0.000 0.481 8 D N 2.322 122.781 120.400 0.098 0.000 3.899 8 D HA -0.244 4.396 4.640 -0.000 0.000 0.146 8 D C 1.071 177.414 176.300 0.072 0.000 0.820 8 D CA 1.771 55.826 54.000 0.092 0.000 1.056 8 D CB -0.808 40.064 40.800 0.120 0.000 0.474 8 D HN 0.738 nan 8.370 nan 0.000 0.457 9 E N 1.922 122.175 120.200 0.089 0.000 2.502 9 E HA 0.043 4.393 4.350 -0.000 0.000 0.194 9 E C 0.431 177.018 176.600 -0.022 0.000 1.062 9 E CA 0.278 56.698 56.400 0.035 0.000 0.867 9 E CB 0.082 29.807 29.700 0.041 0.000 0.888 9 E HN 0.228 nan 8.360 nan 0.000 0.510 10 V N 2.477 122.353 119.914 -0.064 0.000 2.364 10 V HA 0.234 4.354 4.120 -0.000 0.000 0.272 10 V C 0.157 176.221 176.094 -0.049 0.000 1.036 10 V CA -0.781 61.437 62.300 -0.136 0.000 0.880 10 V CB 0.922 32.535 31.823 -0.348 0.000 0.991 10 V HN 0.076 nan 8.190 nan 0.000 0.460 11 R N 4.659 125.150 120.500 -0.015 0.000 2.267 11 R HA 0.461 4.801 4.340 -0.000 0.000 0.319 11 R C -1.035 175.294 176.300 0.048 0.000 1.067 11 R CA -0.045 56.072 56.100 0.028 0.000 0.936 11 R CB 0.947 31.276 30.300 0.047 0.000 1.006 11 R HN 0.494 nan 8.270 nan 0.000 0.452 12 V N 7.368 127.322 119.914 0.067 0.000 2.347 12 V HA 0.383 4.503 4.120 -0.000 0.000 0.280 12 V C 0.144 176.328 176.094 0.149 0.000 1.021 12 V CA -0.607 61.753 62.300 0.101 0.000 0.847 12 V CB 1.253 33.127 31.823 0.085 0.000 0.990 12 V HN 0.687 nan 8.190 nan 0.000 0.444 13 I N 4.252 124.930 120.570 0.180 0.000 2.330 13 I HA 0.357 4.527 4.170 -0.000 0.000 0.289 13 I C 0.198 176.438 176.117 0.206 0.000 1.001 13 I CA 0.029 61.442 61.300 0.188 0.000 1.193 13 I CB 1.570 39.685 38.000 0.192 0.000 1.345 13 I HN 0.503 nan 8.210 nan 0.000 0.461 14 T N 7.215 121.888 114.554 0.197 0.000 2.758 14 T HA 0.469 4.819 4.350 -0.000 0.000 0.285 14 T C 0.115 174.788 174.700 -0.045 0.000 0.981 14 T CA -0.549 61.650 62.100 0.165 0.000 0.965 14 T CB 0.821 69.899 68.868 0.351 0.000 0.927 14 T HN 0.278 nan 8.240 nan 0.000 0.448 15 L N 3.227 124.381 121.223 -0.116 0.000 2.410 15 L HA 0.317 4.657 4.340 -0.000 0.000 0.273 15 L C 0.578 177.276 176.870 -0.286 0.000 1.152 15 L CA -0.025 54.683 54.840 -0.220 0.000 0.855 15 L CB 0.310 42.197 42.059 -0.287 0.000 1.129 15 L HN 0.680 nan 8.230 nan 0.000 0.463 16 D N 0.431 120.624 120.400 -0.346 0.000 2.908 16 D HA 0.091 4.731 4.640 -0.000 0.000 0.361 16 D C 0.130 176.282 176.300 -0.247 0.000 1.416 16 D CA -0.449 53.316 54.000 -0.393 0.000 0.796 16 D CB 0.117 40.392 40.800 -0.874 0.000 1.185 16 D HN 0.497 nan 8.370 nan 0.000 0.451 17 H N -0.031 118.886 119.070 -0.256 0.000 2.948 17 H HA 0.072 4.628 4.556 -0.000 0.000 0.351 17 H C -1.348 173.890 175.328 -0.150 0.000 1.079 17 H CA -0.506 55.424 56.048 -0.196 0.000 1.407 17 H CB 1.168 30.802 29.762 -0.213 0.000 1.373 17 H HN 0.026 nan 8.280 nan 0.000 0.605 18 P HA -0.183 nan 4.420 nan 0.000 0.216 18 P C -0.046 177.296 177.300 0.070 0.000 1.150 18 P CA 1.203 64.247 63.100 -0.093 0.000 0.837 18 P CB 0.128 31.733 31.700 -0.159 0.000 0.786 19 N N 0.332 119.232 118.700 0.333 0.000 2.488 19 N HA -0.005 4.735 4.740 -0.000 0.000 0.274 19 N C 1.033 176.533 175.510 -0.016 0.000 1.111 19 N CA -0.030 53.099 53.050 0.131 0.000 0.974 19 N CB 0.862 39.390 38.487 0.068 0.000 1.089 19 N HN 0.055 nan 8.380 nan 0.000 0.465 20 K N 2.906 123.233 120.400 -0.122 0.000 2.515 20 K HA -0.061 4.259 4.320 -0.000 0.000 0.196 20 K C 0.518 176.909 176.600 -0.349 0.000 1.038 20 K CA 1.182 57.325 56.287 -0.240 0.000 0.967 20 K CB 0.021 32.346 32.500 -0.292 0.000 0.780 20 K HN 0.536 nan 8.250 nan 0.000 0.483 21 H N 1.231 120.220 119.070 -0.135 0.000 2.551 21 H HA 0.142 4.698 4.556 -0.000 0.000 0.271 21 H C -0.169 174.998 175.328 -0.268 0.000 0.984 21 H CA -0.052 55.898 56.048 -0.163 0.000 1.164 21 H CB 0.212 29.878 29.762 -0.160 0.000 1.437 21 H HN 0.265 nan 8.280 nan 0.000 0.550 22 N N 0.979 119.525 118.700 -0.258 0.000 2.714 22 N HA -0.115 4.625 4.740 -0.000 0.000 0.253 22 N C -2.657 172.499 175.510 -0.590 0.000 1.024 22 N CA 0.243 53.044 53.050 -0.415 0.000 0.726 22 N CB -0.766 37.466 38.487 -0.425 0.000 0.908 22 N HN 0.362 nan 8.380 nan 0.000 0.542 23 P HA 0.012 nan 4.420 nan 0.000 0.268 23 P C 0.223 177.259 177.300 -0.440 0.000 1.205 23 P CA -0.010 62.789 63.100 -0.502 0.000 0.771 23 P CB 0.194 31.614 31.700 -0.466 0.000 0.858 24 F N 1.865 121.732 119.950 -0.138 0.000 2.651 24 F HA 0.050 4.577 4.527 -0.000 0.000 0.347 24 F C 1.559 177.365 175.800 0.009 0.000 1.284 24 F CA 0.286 58.242 58.000 -0.073 0.000 1.175 24 F CB -0.921 38.038 39.000 -0.067 0.000 1.542 24 F HN 0.195 nan 8.300 nan 0.000 0.661 25 S N 1.733 117.549 115.700 0.194 0.000 2.608 25 S HA 0.245 4.715 4.470 -0.000 0.000 0.261 25 S C 1.698 176.405 174.600 0.179 0.000 1.314 25 S CA -0.788 57.525 58.200 0.188 0.000 0.992 25 S CB 1.092 64.429 63.200 0.227 0.000 0.935 25 S HN 0.670 nan 8.310 nan 0.000 0.564 26 R N 0.205 120.783 120.500 0.129 0.000 2.096 26 R HA -0.129 4.211 4.340 -0.000 0.000 0.240 26 R C 2.108 178.447 176.300 0.066 0.000 1.139 26 R CA 2.245 58.398 56.100 0.088 0.000 0.952 26 R CB -1.175 29.164 30.300 0.066 0.000 0.854 26 R HN 0.861 nan 8.270 nan 0.000 0.436 27 T N 1.351 115.937 114.554 0.053 0.000 2.746 27 T HA -0.147 4.203 4.350 -0.000 0.000 0.267 27 T C 1.639 176.358 174.700 0.032 0.000 1.039 27 T CA 1.195 63.307 62.100 0.020 0.000 1.142 27 T CB -0.197 68.657 68.868 -0.022 0.000 0.866 27 T HN 0.143 nan 8.240 nan 0.000 0.444 28 L N 1.278 122.547 121.223 0.076 0.000 2.056 28 L HA -0.029 4.311 4.340 -0.000 0.000 0.207 28 L C 2.292 179.257 176.870 0.159 0.000 1.078 28 L CA 1.761 56.653 54.840 0.087 0.000 0.749 28 L CB -0.562 41.542 42.059 0.074 0.000 0.901 28 L HN 0.245 nan 8.230 nan 0.000 0.433 29 E N -1.129 119.189 120.200 0.197 0.000 2.049 29 E HA -0.243 4.107 4.350 -0.000 0.000 0.198 29 E C 1.984 178.603 176.600 0.031 0.000 1.007 29 E CA 2.059 58.504 56.400 0.074 0.000 0.809 29 E CB -0.352 29.330 29.700 -0.030 0.000 0.749 29 E HN 0.508 nan 8.360 nan 0.000 0.450 30 T N 0.322 114.892 114.554 0.027 0.000 2.684 30 T HA -0.150 4.200 4.350 -0.000 0.000 0.267 30 T C 2.142 176.855 174.700 0.022 0.000 1.036 30 T CA 1.437 63.545 62.100 0.013 0.000 1.148 30 T CB -0.251 68.621 68.868 0.008 0.000 0.863 30 T HN 0.048 nan 8.240 nan 0.000 0.436 31 S N 0.563 116.277 115.700 0.023 0.000 2.368 31 S HA -0.085 4.385 4.470 -0.000 0.000 0.225 31 S C 2.271 176.899 174.600 0.045 0.000 1.030 31 S CA 0.808 59.019 58.200 0.018 0.000 0.999 31 S CB -0.437 62.754 63.200 -0.014 0.000 0.844 31 S HN 0.262 nan 8.310 nan 0.000 0.459 32 V N 1.820 121.780 119.914 0.076 0.000 2.307 32 V HA -0.167 3.953 4.120 -0.000 0.000 0.245 32 V C 2.282 178.452 176.094 0.125 0.000 1.045 32 V CA 1.585 63.965 62.300 0.133 0.000 1.024 32 V CB -0.497 31.445 31.823 0.200 0.000 0.651 32 V HN 0.417 nan 8.190 nan 0.000 0.449 33 K N -0.266 120.183 120.400 0.082 0.000 2.057 33 K HA -0.207 4.113 4.320 -0.000 0.000 0.207 33 K C 1.941 178.570 176.600 0.048 0.000 1.049 33 K CA 1.769 58.090 56.287 0.057 0.000 0.931 33 K CB -0.345 32.163 32.500 0.013 0.000 0.714 33 K HN 0.425 nan 8.250 nan 0.000 0.440 34 D N 0.570 120.994 120.400 0.040 0.000 2.117 34 D HA -0.123 4.517 4.640 -0.000 0.000 0.197 34 D C 1.820 178.147 176.300 0.046 0.000 0.987 34 D CA 1.294 55.314 54.000 0.034 0.000 0.829 34 D CB -0.161 40.654 40.800 0.026 0.000 0.961 34 D HN 0.204 nan 8.370 nan 0.000 0.460 35 A N 0.461 123.318 122.820 0.062 0.000 1.898 35 A HA -0.130 4.190 4.320 -0.000 0.000 0.216 35 A C 2.081 179.714 177.584 0.082 0.000 1.181 35 A CA 0.839 52.921 52.037 0.075 0.000 0.620 35 A CB -0.575 18.480 19.000 0.092 0.000 0.819 35 A HN 0.146 nan 8.150 nan 0.000 0.442 36 L N -0.362 120.917 121.223 0.093 0.000 2.046 36 L HA -0.116 4.224 4.340 -0.000 0.000 0.208 36 L C 2.933 179.835 176.870 0.053 0.000 1.077 36 L CA 1.905 56.795 54.840 0.084 0.000 0.747 36 L CB -1.237 40.876 42.059 0.090 0.000 0.896 36 L HN 0.415 nan 8.230 nan 0.000 0.432 37 A N -1.114 121.732 122.820 0.043 0.000 1.930 37 A HA -0.193 4.127 4.320 -0.000 0.000 0.217 37 A C 2.481 180.084 177.584 0.032 0.000 1.175 37 A CA 1.347 53.402 52.037 0.030 0.000 0.627 37 A CB -0.399 18.615 19.000 0.023 0.000 0.815 37 A HN 0.340 nan 8.150 nan 0.000 0.443 38 R N -0.668 119.855 120.500 0.038 0.000 2.075 38 R HA -0.063 4.277 4.340 -0.000 0.000 0.232 38 R C 2.511 178.835 176.300 0.039 0.000 1.126 38 R CA 1.165 57.288 56.100 0.037 0.000 0.963 38 R CB -0.427 29.897 30.300 0.040 0.000 0.858 38 R HN 0.506 nan 8.270 nan 0.000 0.435 39 A N 1.215 124.064 122.820 0.047 0.000 1.940 39 A HA -0.247 4.073 4.320 -0.000 0.000 0.219 39 A C 1.865 179.473 177.584 0.039 0.000 1.176 39 A CA 1.925 53.990 52.037 0.047 0.000 0.631 39 A CB -0.634 18.402 19.000 0.060 0.000 0.814 39 A HN 0.315 nan 8.150 nan 0.000 0.446 40 N N -0.171 118.552 118.700 0.038 0.000 2.216 40 N HA 0.005 4.745 4.740 -0.000 0.000 0.183 40 N C 1.519 177.049 175.510 0.032 0.000 1.017 40 N CA 1.594 54.665 53.050 0.035 0.000 0.861 40 N CB -0.270 38.235 38.487 0.030 0.000 0.986 40 N HN 0.348 nan 8.380 nan 0.000 0.428 41 A N -0.975 121.863 122.820 0.029 0.000 2.081 41 A HA 0.059 4.379 4.320 -0.000 0.000 0.214 41 A C 0.593 178.192 177.584 0.026 0.000 1.158 41 A CA 0.097 52.149 52.037 0.026 0.000 0.724 41 A CB -0.136 18.878 19.000 0.023 0.000 0.826 41 A HN 0.275 nan 8.150 nan 0.000 0.463 42 D N 0.627 121.044 120.400 0.027 0.000 2.338 42 D HA 0.127 4.767 4.640 -0.000 0.000 0.255 42 D C -0.148 176.167 176.300 0.024 0.000 1.237 42 D CA -0.146 53.870 54.000 0.026 0.000 0.883 42 D CB 0.578 41.395 40.800 0.028 0.000 1.087 42 D HN 0.088 nan 8.370 nan 0.000 0.485 43 D N 1.349 121.762 120.400 0.023 0.000 2.264 43 D HA -0.152 4.488 4.640 -0.000 0.000 0.208 43 D C 1.793 178.105 176.300 0.020 0.000 0.966 43 D CA 0.767 54.780 54.000 0.022 0.000 0.864 43 D CB 0.121 40.934 40.800 0.022 0.000 0.933 43 D HN 0.470 nan 8.370 nan 0.000 0.499 44 S N -0.570 115.141 115.700 0.020 0.000 2.561 44 S HA 0.010 4.480 4.470 -0.000 0.000 0.225 44 S C 0.784 175.394 174.600 0.016 0.000 0.977 44 S CA -0.216 57.995 58.200 0.019 0.000 0.926 44 S CB 0.091 63.303 63.200 0.020 0.000 0.769 44 S HN -0.113 nan 8.310 nan 0.000 0.533 45 V N 2.020 121.943 119.914 0.015 0.000 2.394 45 V HA 0.466 4.586 4.120 -0.000 0.000 0.282 45 V C 0.872 176.965 176.094 -0.002 0.000 1.031 45 V CA -0.605 61.700 62.300 0.008 0.000 0.881 45 V CB 1.347 33.180 31.823 0.017 0.000 0.982 45 V HN 0.345 nan 8.190 nan 0.000 0.451 46 R N 2.349 122.834 120.500 -0.024 0.000 2.419 46 R HA 0.624 4.964 4.340 -0.000 0.000 0.235 46 R C 0.203 176.441 176.300 -0.102 0.000 0.899 46 R CA 0.443 56.512 56.100 -0.051 0.000 1.048 46 R CB 1.259 31.531 30.300 -0.047 0.000 1.182 46 R HN 0.771 nan 8.270 nan 0.000 0.544 47 A N 0.170 122.935 122.820 -0.090 0.000 2.612 47 A HA 0.620 4.940 4.320 -0.000 0.000 0.293 47 A C -1.520 176.034 177.584 -0.050 0.000 1.075 47 A CA -0.518 51.456 52.037 -0.106 0.000 0.680 47 A CB 1.844 20.738 19.000 -0.176 0.000 1.279 47 A HN -0.068 nan 8.150 nan 0.000 0.411 48 V N 0.853 120.766 119.914 -0.001 0.000 2.638 48 V HA 0.599 4.719 4.120 -0.000 0.000 0.306 48 V C -0.703 175.458 176.094 0.111 0.000 1.052 48 V CA -0.559 61.779 62.300 0.064 0.000 0.885 48 V CB 1.769 33.657 31.823 0.108 0.000 0.999 48 V HN 0.801 nan 8.190 nan 0.000 0.424 49 V N 5.045 125.024 119.914 0.107 0.000 2.495 49 V HA 0.567 4.687 4.120 -0.000 0.000 0.298 49 V C -0.325 175.893 176.094 0.205 0.000 1.031 49 V CA -0.655 61.721 62.300 0.126 0.000 0.871 49 V CB 2.004 33.849 31.823 0.037 0.000 0.988 49 V HN 0.591 nan 8.190 nan 0.000 0.432 50 V N 5.143 125.203 119.914 0.244 0.000 2.459 50 V HA 0.535 4.655 4.120 -0.000 0.000 0.295 50 V C -1.106 175.200 176.094 0.353 0.000 1.029 50 V CA -0.622 61.858 62.300 0.299 0.000 0.874 50 V CB 1.600 33.666 31.823 0.404 0.000 0.985 50 V HN 0.772 nan 8.190 nan 0.000 0.438 51 Y N 2.565 122.966 120.300 0.169 0.000 2.470 51 Y HA 0.621 5.171 4.550 -0.000 0.000 0.341 51 Y C 0.927 176.889 175.900 0.103 0.000 1.021 51 Y CA -0.762 57.439 58.100 0.168 0.000 1.025 51 Y CB 2.368 40.896 38.460 0.113 0.000 1.266 51 Y HN 0.580 nan 8.280 nan 0.000 0.448 52 G N 2.125 110.783 108.800 -0.238 0.000 2.534 52 G HA2 0.357 4.317 3.960 -0.000 0.000 0.217 52 G HA3 0.357 4.317 3.960 -0.000 0.000 0.217 52 G C 0.542 175.110 174.900 -0.554 0.000 1.128 52 G CA 0.607 45.481 45.100 -0.376 0.000 0.784 52 G HN 1.610 nan 8.290 nan 0.000 0.542 53 G N -1.617 106.455 108.800 -1.214 0.000 2.619 53 G HA2 0.432 4.392 3.960 -0.000 0.000 0.686 53 G HA3 0.432 4.392 3.960 -0.000 0.000 0.686 53 G C -0.096 174.466 174.900 -0.562 0.000 1.256 53 G CA -0.385 44.270 45.100 -0.743 0.000 0.826 53 G HN 1.277 nan 8.290 nan 0.000 0.619 54 A N 0.739 123.512 122.820 -0.078 0.000 2.488 54 A HA 0.575 4.895 4.320 -0.000 0.000 0.249 54 A C 1.327 178.899 177.584 -0.019 0.000 1.083 54 A CA 1.390 53.464 52.037 0.062 0.000 0.768 54 A CB -0.057 19.014 19.000 0.119 0.000 1.017 54 A HN 1.861 nan 8.150 nan 0.000 0.496 55 E N -0.086 120.108 120.200 -0.011 0.000 2.791 55 E HA -0.198 4.152 4.350 -0.000 0.000 0.271 55 E C -0.069 176.477 176.600 -0.091 0.000 1.044 55 E CA 1.585 57.965 56.400 -0.035 0.000 0.814 55 E CB -1.607 28.079 29.700 -0.023 0.000 1.400 55 E HN 0.842 nan 8.360 nan 0.000 0.423 56 R N -0.569 119.854 120.500 -0.128 0.000 2.939 56 R HA 0.627 4.967 4.340 -0.000 0.000 0.254 56 R C -0.051 176.170 176.300 -0.132 0.000 1.123 56 R CA -0.772 55.219 56.100 -0.180 0.000 1.020 56 R CB 1.399 31.574 30.300 -0.209 0.000 1.206 56 R HN -0.115 nan 8.270 nan 0.000 0.491 57 S N 0.610 116.247 115.700 -0.105 0.000 2.585 57 S HA 0.163 4.633 4.470 -0.000 0.000 0.277 57 S C 0.373 174.966 174.600 -0.012 0.000 1.241 57 S CA -0.628 57.592 58.200 0.034 0.000 1.041 57 S CB 0.760 64.104 63.200 0.241 0.000 0.987 57 S HN 0.511 nan 8.310 nan 0.000 0.512 58 F N 2.785 122.668 119.950 -0.113 0.000 2.025 58 F HA -0.040 4.487 4.527 -0.000 0.000 0.297 58 F C 1.150 176.877 175.800 -0.121 0.000 1.132 58 F CA 1.689 59.623 58.000 -0.110 0.000 1.191 58 F CB 0.021 38.957 39.000 -0.106 0.000 0.963 58 F HN 0.522 nan 8.300 nan 0.000 0.481 59 S N -1.865 113.826 115.700 -0.015 0.000 2.590 59 S HA 0.532 5.002 4.470 -0.000 0.000 0.286 59 S C 0.130 174.728 174.600 -0.003 0.000 1.147 59 S CA -0.404 57.684 58.200 -0.186 0.000 0.963 59 S CB 0.848 63.805 63.200 -0.405 0.000 1.124 59 S HN 0.532 nan 8.310 nan 0.000 0.458 60 A N 3.091 125.870 122.820 -0.068 0.000 2.216 60 A HA 0.510 4.830 4.320 -0.000 0.000 0.214 60 A C 1.632 179.165 177.584 -0.085 0.000 1.160 60 A CA 1.466 53.441 52.037 -0.104 0.000 0.725 60 A CB -1.418 17.451 19.000 -0.219 0.000 0.784 60 A HN 2.368 nan 8.150 nan 0.000 0.472 61 G N -2.102 106.700 108.800 0.003 0.000 2.568 61 G HA2 0.241 4.201 3.960 -0.000 0.000 0.222 61 G HA3 0.241 4.201 3.960 -0.000 0.000 0.222 61 G C 0.429 175.419 174.900 0.149 0.000 1.321 61 G CA -0.266 44.949 45.100 0.192 0.000 0.893 61 G HN 1.462 nan 8.290 nan 0.000 0.569 62 G N -0.520 108.442 108.800 0.268 0.000 2.503 62 G HA2 0.476 4.436 3.960 -0.000 0.000 0.257 62 G HA3 0.476 4.436 3.960 -0.000 0.000 0.257 62 G C -0.204 174.733 174.900 0.061 0.000 1.214 62 G CA 0.822 46.068 45.100 0.243 0.000 0.839 62 G HN 0.836 nan 8.290 nan 0.000 0.559 63 D N 0.860 121.262 120.400 0.003 0.000 2.401 63 D HA 0.057 4.697 4.640 -0.000 0.000 0.254 63 D C 0.913 177.247 176.300 0.057 0.000 1.192 63 D CA -0.475 53.492 54.000 -0.056 0.000 0.885 63 D CB 0.276 41.038 40.800 -0.064 0.000 1.147 63 D HN 0.063 nan 8.370 nan 0.000 0.478 64 F N 2.862 122.742 119.950 -0.115 0.000 2.234 64 F HA -0.081 4.446 4.527 -0.000 0.000 0.299 64 F C 2.000 177.724 175.800 -0.126 0.000 1.087 64 F CA 0.630 58.559 58.000 -0.117 0.000 1.340 64 F CB -0.935 38.001 39.000 -0.108 0.000 1.031 64 F HN 0.431 nan 8.300 nan 0.000 0.500 65 N N 0.322 119.068 118.700 0.077 0.000 2.142 65 N HA -0.140 4.600 4.740 -0.000 0.000 0.186 65 N C 2.164 177.640 175.510 -0.056 0.000 1.023 65 N CA 1.741 54.790 53.050 -0.003 0.000 0.852 65 N CB -0.407 38.070 38.487 -0.017 0.000 0.998 65 N HN 0.402 nan 8.380 nan 0.000 0.424 66 E N 0.460 120.613 120.200 -0.077 0.000 2.051 66 E HA -0.122 4.228 4.350 -0.000 0.000 0.192 66 E C 2.176 178.642 176.600 -0.223 0.000 0.991 66 E CA 1.681 58.000 56.400 -0.134 0.000 0.799 66 E CB -1.174 28.444 29.700 -0.137 0.000 0.748 66 E HN 0.154 nan 8.360 nan 0.000 0.449 67 V N 1.489 121.227 119.914 -0.294 0.000 2.287 67 V HA -0.308 3.812 4.120 -0.000 0.000 0.248 67 V C 2.523 178.454 176.094 -0.271 0.000 1.053 67 V CA 2.348 64.382 62.300 -0.442 0.000 1.027 67 V CB -0.530 30.999 31.823 -0.489 0.000 0.646 67 V HN 0.487 nan 8.190 nan 0.000 0.447 68 K N -0.083 120.216 120.400 -0.168 0.000 2.147 68 K HA -0.224 4.096 4.320 -0.000 0.000 0.205 68 K C 2.286 178.826 176.600 -0.100 0.000 1.049 68 K CA 1.388 57.606 56.287 -0.115 0.000 0.936 68 K CB -0.228 32.229 32.500 -0.072 0.000 0.722 68 K HN 0.477 nan 8.250 nan 0.000 0.446 69 Q N 1.653 121.390 119.800 -0.105 0.000 2.172 69 Q HA -0.077 4.263 4.340 -0.000 0.000 0.200 69 Q C 1.200 177.137 176.000 -0.106 0.000 0.964 69 Q CA 0.653 56.402 55.803 -0.089 0.000 0.855 69 Q CB -0.327 28.366 28.738 -0.076 0.000 0.918 69 Q HN 0.198 nan 8.270 nan 0.000 0.444 74 E N 2.731 122.934 120.200 0.004 0.000 2.301 74 E HA -0.160 4.190 4.350 -0.000 0.000 0.202 74 E C 1.191 177.799 176.600 0.012 0.000 1.017 74 E CA 1.707 58.113 56.400 0.011 0.000 0.831 74 E CB -0.314 29.390 29.700 0.007 0.000 0.742 74 E HN 0.562 nan 8.360 nan 0.000 0.491 75 D N 0.579 120.976 120.400 -0.005 0.000 2.120 75 D HA -0.167 4.473 4.640 -0.000 0.000 0.191 75 D C 1.999 178.316 176.300 0.028 0.000 0.994 75 D CA 1.686 55.681 54.000 -0.009 0.000 0.838 75 D CB -0.302 40.468 40.800 -0.050 0.000 0.976 75 D HN 0.318 nan 8.370 nan 0.000 0.447 76 I N -0.898 119.666 120.570 -0.011 0.000 2.876 76 I HA 0.028 4.198 4.170 -0.000 0.000 0.264 76 I C 1.764 177.964 176.117 0.139 0.000 1.204 76 I CA 0.876 62.221 61.300 0.076 0.000 1.485 76 I CB -0.969 36.952 38.000 -0.131 0.000 1.103 76 I HN -0.057 nan 8.210 nan 0.000 0.446 77 E N 1.856 122.095 120.200 0.066 0.000 2.077 77 E HA -0.192 4.158 4.350 -0.000 0.000 0.193 77 E C 2.003 178.627 176.600 0.040 0.000 0.989 77 E CA 1.511 57.947 56.400 0.060 0.000 0.800 77 E CB 0.047 29.773 29.700 0.043 0.000 0.746 77 E HN 0.620 nan 8.360 nan 0.000 0.452 78 E N -0.190 120.043 120.200 0.055 0.000 2.158 78 E HA -0.155 4.195 4.350 -0.000 0.000 0.191 78 E C 1.796 178.429 176.600 0.056 0.000 0.982 78 E CA 0.487 56.909 56.400 0.037 0.000 0.823 78 E CB -0.236 29.489 29.700 0.042 0.000 0.766 78 E HN 0.362 nan 8.360 nan 0.000 0.468 79 W N 2.091 123.360 121.300 -0.052 0.000 2.381 79 W HA -0.085 4.575 4.660 -0.000 0.000 0.301 79 W C 1.922 178.400 176.519 -0.068 0.000 1.205 79 W CA 1.144 58.455 57.345 -0.057 0.000 1.285 79 W CB -0.289 29.144 29.460 -0.046 0.000 1.133 79 W HN -0.113 nan 8.180 nan 0.000 0.521 80 I N 0.685 121.166 120.570 -0.149 0.000 2.208 80 I HA -0.331 3.839 4.170 -0.000 0.000 0.245 80 I C 2.116 178.025 176.117 -0.346 0.000 1.097 80 I CA 1.837 62.938 61.300 -0.331 0.000 1.363 80 I CB -0.675 37.275 38.000 -0.084 0.000 1.051 80 I HN -0.111 nan 8.210 nan 0.000 0.413 81 D N 0.681 120.953 120.400 -0.213 0.000 2.123 81 D HA -0.157 4.483 4.640 -0.000 0.000 0.196 81 D C 2.372 178.513 176.300 -0.266 0.000 0.992 81 D CA 1.191 55.074 54.000 -0.196 0.000 0.833 81 D CB -0.195 40.537 40.800 -0.113 0.000 0.954 81 D HN 0.265 nan 8.370 nan 0.000 0.455 82 R N 0.152 120.475 120.500 -0.296 0.000 2.081 82 R HA -0.077 4.263 4.340 -0.000 0.000 0.235 82 R C 2.418 178.414 176.300 -0.505 0.000 1.131 82 R CA 0.699 56.606 56.100 -0.322 0.000 0.960 82 R CB -0.356 29.808 30.300 -0.226 0.000 0.856 82 R HN 0.067 nan 8.270 nan 0.000 0.436 83 V N 1.264 120.734 119.914 -0.739 0.000 2.261 83 V HA -0.253 3.867 4.120 -0.000 0.000 0.246 83 V C 2.253 177.695 176.094 -1.087 0.000 1.047 83 V CA 1.555 63.268 62.300 -0.979 0.000 1.015 83 V CB -0.379 30.782 31.823 -1.104 0.000 0.642 83 V HN 0.253 nan 8.190 nan 0.000 0.446 84 I N 0.226 120.384 120.570 -0.686 0.000 2.226 84 I HA -0.189 3.981 4.170 -0.000 0.000 0.245 84 I C 2.300 178.205 176.117 -0.353 0.000 1.100 84 I CA 1.578 62.604 61.300 -0.456 0.000 1.374 84 I CB -1.450 36.400 38.000 -0.251 0.000 1.057 84 I HN 0.332 nan 8.210 nan 0.000 0.413 85 D N 0.909 121.120 120.400 -0.316 0.000 2.123 85 D HA -0.184 4.455 4.640 -0.000 0.000 0.196 85 D C 2.383 178.563 176.300 -0.201 0.000 0.992 85 D CA 0.801 54.672 54.000 -0.215 0.000 0.833 85 D CB -0.340 40.351 40.800 -0.181 0.000 0.954 85 D HN 0.211 nan 8.370 nan 0.000 0.455 86 L N -0.027 121.012 121.223 -0.306 0.000 2.042 86 L HA -0.256 4.084 4.340 -0.000 0.000 0.210 86 L C 2.201 179.102 176.870 0.051 0.000 1.076 86 L CA 1.542 56.260 54.840 -0.204 0.000 0.749 86 L CB -0.263 41.537 42.059 -0.431 0.000 0.893 86 L HN 0.118 nan 8.230 nan 0.000 0.432 87 Y N -0.105 120.141 120.300 -0.090 0.000 2.220 87 Y HA -0.177 4.373 4.550 -0.000 0.000 0.291 87 Y C 2.834 178.616 175.900 -0.197 0.000 1.129 87 Y CA 0.435 58.471 58.100 -0.108 0.000 1.161 87 Y CB -1.003 37.364 38.460 -0.155 0.000 0.997 87 Y HN 0.290 nan 8.280 nan 0.000 0.522 88 Q N -0.066 119.715 119.800 -0.032 0.000 2.124 88 Q HA -0.132 4.208 4.340 -0.000 0.000 0.202 88 Q C 2.550 178.500 176.000 -0.082 0.000 0.977 88 Q CA 1.319 57.063 55.803 -0.099 0.000 0.850 88 Q CB -0.671 28.007 28.738 -0.100 0.000 0.901 88 Q HN 0.485 nan 8.270 nan 0.000 0.429 89 A N 0.566 123.357 122.820 -0.050 0.000 1.908 89 A HA -0.148 4.172 4.320 -0.000 0.000 0.218 89 A C 2.430 179.980 177.584 -0.056 0.000 1.181 89 A CA 1.708 53.727 52.037 -0.031 0.000 0.627 89 A CB -0.617 18.384 19.000 0.003 0.000 0.818 89 A HN 0.219 nan 8.150 nan 0.000 0.445 90 V N -0.599 119.255 119.914 -0.100 0.000 2.379 90 V HA -0.167 3.953 4.120 -0.000 0.000 0.245 90 V C 2.401 178.344 176.094 -0.252 0.000 1.044 90 V CA 1.530 63.667 62.300 -0.270 0.000 1.036 90 V CB -0.741 30.746 31.823 -0.561 0.000 0.664 90 V HN 0.450 nan 8.190 nan 0.000 0.453 91 L N 0.637 121.729 121.223 -0.219 0.000 2.131 91 L HA -0.062 4.278 4.340 -0.000 0.000 0.210 91 L C 1.985 178.796 176.870 -0.097 0.000 1.092 91 L CA 1.649 56.381 54.840 -0.179 0.000 0.759 91 L CB -1.176 40.739 42.059 -0.241 0.000 0.903 91 L HN 0.387 nan 8.230 nan 0.000 0.435 92 N N -0.982 117.668 118.700 -0.082 0.000 2.398 92 N HA 0.016 4.756 4.740 -0.000 0.000 0.188 92 N C 0.071 175.570 175.510 -0.019 0.000 1.122 92 N CA 0.070 53.094 53.050 -0.042 0.000 0.866 92 N CB 0.570 39.034 38.487 -0.038 0.000 0.970 92 N HN 0.067 nan 8.380 nan 0.000 0.462 93 V N 2.050 121.947 119.914 -0.028 0.000 2.446 93 V HA 0.012 4.132 4.120 -0.000 0.000 0.276 93 V C 0.932 177.059 176.094 0.056 0.000 1.030 93 V CA 0.181 62.485 62.300 0.008 0.000 1.033 93 V CB 0.262 32.081 31.823 -0.008 0.000 0.993 93 V HN 0.168 nan 8.190 nan 0.000 0.477 94 N N 3.443 122.193 118.700 0.082 0.000 2.313 94 N HA 0.130 4.870 4.740 -0.000 0.000 0.207 94 N C 0.044 175.722 175.510 0.279 0.000 1.141 94 N CA -0.086 53.048 53.050 0.141 0.000 0.830 94 N CB 0.336 38.880 38.487 0.096 0.000 1.008 94 N HN 0.623 nan 8.380 nan 0.000 0.481 95 K N 0.692 121.222 120.400 0.217 0.000 2.166 95 K HA 0.399 4.719 4.320 -0.000 0.000 0.245 95 K C -2.692 174.013 176.600 0.176 0.000 0.967 95 K CA -2.167 54.214 56.287 0.156 0.000 0.863 95 K CB 0.901 33.420 32.500 0.032 0.000 1.107 95 K HN -0.238 nan 8.250 nan 0.000 0.436 96 P HA -0.086 nan 4.420 nan 0.000 0.261 96 P C -0.819 176.514 177.300 0.056 0.000 1.173 96 P CA 0.323 63.392 63.100 -0.052 0.000 0.760 96 P CB 0.257 31.754 31.700 -0.338 0.000 0.783 97 T N 1.633 116.275 114.554 0.148 0.000 2.841 97 T HA 0.718 5.068 4.350 -0.000 0.000 0.283 97 T C -0.502 174.397 174.700 0.332 0.000 1.000 97 T CA -0.754 61.473 62.100 0.212 0.000 0.977 97 T CB 0.797 69.728 68.868 0.104 0.000 0.979 97 T HN 0.078 nan 8.240 nan 0.000 0.446 98 I N 2.115 122.893 120.570 0.347 0.000 2.499 98 I HA 0.565 4.735 4.170 -0.000 0.000 0.288 98 I C 0.092 176.241 176.117 0.054 0.000 1.048 98 I CA -1.095 60.325 61.300 0.200 0.000 1.062 98 I CB 1.514 39.556 38.000 0.070 0.000 1.238 98 I HN 0.974 nan 8.210 nan 0.000 0.426 99 A N 5.011 127.695 122.820 -0.226 0.000 2.274 99 A HA 0.785 5.105 4.320 -0.000 0.000 0.309 99 A C 0.114 177.552 177.584 -0.243 0.000 1.226 99 A CA -0.482 51.236 52.037 -0.531 0.000 0.853 99 A CB 0.799 19.222 19.000 -0.962 0.000 1.146 99 A HN 0.844 nan 8.150 nan 0.000 0.518 100 A N 3.107 125.887 122.820 -0.068 0.000 2.322 100 A HA 0.565 4.885 4.320 -0.000 0.000 0.327 100 A C -0.464 177.172 177.584 0.086 0.000 1.394 100 A CA -0.362 51.677 52.037 0.004 0.000 0.921 100 A CB 0.120 19.121 19.000 0.002 0.000 1.153 100 A HN 0.878 nan 8.150 nan 0.000 0.523 101 V N 3.649 123.472 119.914 -0.151 0.000 2.348 101 V HA 0.313 4.433 4.120 -0.000 0.000 0.270 101 V C -0.306 175.749 176.094 -0.064 0.000 1.037 101 V CA -0.326 61.806 62.300 -0.280 0.000 0.872 101 V CB 0.927 32.392 31.823 -0.597 0.000 1.002 101 V HN 0.885 nan 8.190 nan 0.000 0.464 102 D N 2.662 123.088 120.400 0.042 0.000 2.450 102 D HA 0.681 5.321 4.640 -0.000 0.000 0.238 102 D C 0.689 176.972 176.300 -0.028 0.000 1.020 102 D CA 0.946 54.959 54.000 0.021 0.000 1.010 102 D CB 2.334 43.200 40.800 0.109 0.000 1.342 102 D HN 0.710 nan 8.370 nan 0.000 0.530 103 G N 0.213 108.971 108.800 -0.069 0.000 2.634 103 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.309 103 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.309 103 G C -0.425 174.340 174.900 -0.226 0.000 1.265 103 G CA 0.560 45.603 45.100 -0.094 0.000 0.998 103 G HN 0.475 nan 8.290 nan 0.000 0.551 104 Y N 1.135 121.446 120.300 0.019 0.000 2.323 104 Y HA 0.569 5.119 4.550 -0.000 0.000 0.331 104 Y C 0.829 176.692 175.900 -0.063 0.000 1.092 104 Y CA 0.187 58.267 58.100 -0.033 0.000 1.150 104 Y CB 2.072 40.520 38.460 -0.020 0.000 1.200 104 Y HN 0.878 nan 8.280 nan 0.000 0.472 105 A N 5.644 128.426 122.820 -0.064 0.000 2.431 105 A HA 0.674 4.994 4.320 -0.000 0.000 0.318 105 A C -0.951 176.699 177.584 0.110 0.000 1.330 105 A CA -0.442 51.550 52.037 -0.074 0.000 0.804 105 A CB -0.375 18.221 19.000 -0.673 0.000 1.135 105 A HN 0.746 nan 8.150 nan 0.000 0.483 106 I N 2.325 123.034 120.570 0.232 0.000 2.433 106 I HA 0.572 4.742 4.170 -0.000 0.000 0.292 106 I C 1.211 177.521 176.117 0.321 0.000 1.001 106 I CA 0.150 61.612 61.300 0.270 0.000 1.119 106 I CB 1.816 39.870 38.000 0.091 0.000 1.289 106 I HN 0.928 nan 8.210 nan 0.000 0.438 107 G N 5.527 114.566 108.800 0.399 0.000 2.634 107 G HA2 -0.390 3.570 3.960 -0.000 0.000 0.318 107 G HA3 -0.390 3.570 3.960 -0.000 0.000 0.318 107 G C 0.907 176.055 174.900 0.413 0.000 1.207 107 G CA 0.730 46.067 45.100 0.394 0.000 0.987 107 G HN 0.558 nan 8.290 nan 0.000 0.547 108 M N 1.170 121.035 119.600 0.442 0.000 2.195 108 M HA -0.088 4.392 4.480 -0.000 0.000 0.260 108 M C 2.776 179.418 176.300 0.570 0.000 1.066 108 M CA 2.360 57.958 55.300 0.496 0.000 1.089 108 M CB -0.672 32.205 32.600 0.461 0.000 1.377 108 M HN 0.658 nan 8.290 nan 0.000 0.411 109 G N -0.510 108.621 108.800 0.552 0.000 2.408 109 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.217 109 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.217 109 G C 1.235 176.545 174.900 0.684 0.000 1.150 109 G CA 0.292 45.762 45.100 0.617 0.000 0.776 109 G HN 0.355 nan 8.290 nan 0.000 0.542 110 F N 1.556 121.725 119.950 0.365 0.000 2.084 110 F HA -0.007 4.520 4.527 -0.000 0.000 0.296 110 F C 2.899 178.900 175.800 0.335 0.000 1.111 110 F CA 1.558 59.770 58.000 0.354 0.000 1.224 110 F CB -0.726 38.470 39.000 0.327 0.000 0.991 110 F HN 0.224 nan 8.300 nan 0.000 0.471 111 Q N -0.975 119.130 119.800 0.508 0.000 2.096 111 Q HA -0.242 4.098 4.340 -0.000 0.000 0.204 111 Q C 2.213 178.202 176.000 -0.019 0.000 0.982 111 Q CA 2.103 57.996 55.803 0.150 0.000 0.850 111 Q CB -0.686 28.040 28.738 -0.020 0.000 0.901 111 Q HN 0.460 nan 8.270 nan 0.000 0.422 112 F N 1.244 121.204 119.950 0.017 0.000 2.095 112 F HA -0.250 4.277 4.527 -0.000 0.000 0.298 112 F C 2.159 178.285 175.800 0.544 0.000 1.104 112 F CA 1.472 59.599 58.000 0.211 0.000 1.232 112 F CB -0.553 38.741 39.000 0.489 0.000 0.987 112 F HN 0.030 nan 8.300 nan 0.000 0.475 113 A N 0.367 123.561 122.820 0.624 0.000 1.978 113 A HA -0.157 4.163 4.320 -0.000 0.000 0.220 113 A C 2.231 180.064 177.584 0.415 0.000 1.170 113 A CA 1.721 53.996 52.037 0.397 0.000 0.636 113 A CB -1.268 17.822 19.000 0.151 0.000 0.810 113 A HN 0.502 nan 8.150 nan 0.000 0.448 114 L N -0.723 120.742 121.223 0.403 0.000 2.456 114 L HA -0.120 4.220 4.340 -0.000 0.000 0.224 114 L C 2.068 179.168 176.870 0.383 0.000 1.148 114 L CA 0.337 55.414 54.840 0.395 0.000 0.825 114 L CB -0.373 41.939 42.059 0.420 0.000 0.937 114 L HN 0.350 nan 8.230 nan 0.000 0.450 115 M N -1.170 118.558 119.600 0.212 0.000 2.506 115 M HA 0.091 4.571 4.480 -0.000 0.000 0.260 115 M C 0.450 176.706 176.300 -0.074 0.000 1.104 115 M CA 0.500 55.783 55.300 -0.028 0.000 1.112 115 M CB -0.561 31.842 32.600 -0.330 0.000 1.401 115 M HN -0.068 nan 8.290 nan 0.000 0.473 116 F N 1.459 121.424 119.950 0.026 0.000 2.382 116 F HA 0.118 4.645 4.527 -0.000 0.000 0.331 116 F C 1.654 177.516 175.800 0.103 0.000 1.121 116 F CA -0.320 57.705 58.000 0.041 0.000 1.183 116 F CB 0.322 39.333 39.000 0.019 0.000 1.207 116 F HN 0.050 nan 8.300 nan 0.000 0.555 117 D N -0.054 120.496 120.400 0.251 0.000 2.144 117 D HA -0.104 4.536 4.640 -0.000 0.000 0.199 117 D C 0.486 176.908 176.300 0.204 0.000 0.984 117 D CA 1.542 55.674 54.000 0.221 0.000 0.834 117 D CB 0.155 41.103 40.800 0.245 0.000 0.955 117 D HN 0.372 nan 8.370 nan 0.000 0.465 118 Q N -0.448 119.477 119.800 0.209 0.000 2.416 118 Q HA 0.514 4.854 4.340 -0.000 0.000 0.281 118 Q C -0.690 175.379 176.000 0.115 0.000 1.067 118 Q CA -0.483 55.405 55.803 0.141 0.000 0.809 118 Q CB 2.882 31.684 28.738 0.106 0.000 1.418 118 Q HN -0.014 nan 8.270 nan 0.000 0.411 119 R N 0.998 121.534 120.500 0.061 0.000 2.561 119 R HA 0.687 5.027 4.340 -0.000 0.000 0.297 119 R C -0.593 175.699 176.300 -0.014 0.000 0.969 119 R CA -0.512 55.586 56.100 -0.004 0.000 0.879 119 R CB 1.722 32.030 30.300 0.013 0.000 1.178 119 R HN 0.388 nan 8.270 nan 0.000 0.445 120 L N 3.758 124.956 121.223 -0.043 0.000 2.342 120 L HA 0.684 5.024 4.340 -0.000 0.000 0.271 120 L C -0.136 176.713 176.870 -0.035 0.000 1.008 120 L CA -1.096 53.725 54.840 -0.031 0.000 0.818 120 L CB 1.702 43.741 42.059 -0.034 0.000 1.296 120 L HN 0.657 nan 8.230 nan 0.000 0.427 121 M N 1.087 120.683 119.600 -0.007 0.000 2.644 121 M HA 0.874 5.354 4.480 -0.000 0.000 0.304 121 M C -0.735 175.565 176.300 -0.000 0.000 1.215 121 M CA -0.583 54.720 55.300 0.005 0.000 0.871 121 M CB 2.258 34.911 32.600 0.088 0.000 1.740 121 M HN 0.560 nan 8.290 nan 0.000 0.464 122 A N 1.276 124.095 122.820 -0.002 0.000 2.351 122 A HA 0.447 4.767 4.320 -0.000 0.000 0.257 122 A C 1.036 178.615 177.584 -0.009 0.000 1.087 122 A CA -0.031 52.005 52.037 -0.002 0.000 0.798 122 A CB 0.192 19.195 19.000 0.006 0.000 1.033 122 A HN 1.112 nan 8.150 nan 0.000 0.488 123 S N 0.044 115.739 115.700 -0.009 0.000 2.474 123 S HA -0.121 4.349 4.470 -0.000 0.000 0.235 123 S C 1.120 175.709 174.600 -0.018 0.000 0.997 123 S CA 1.548 59.742 58.200 -0.010 0.000 0.949 123 S CB -0.673 62.523 63.200 -0.008 0.000 0.766 123 S HN 1.154 nan 8.310 nan 0.000 0.517 124 T N -1.357 113.181 114.554 -0.027 0.000 3.092 124 T HA 0.679 5.029 4.350 -0.000 0.000 0.258 124 T C 0.542 175.185 174.700 -0.096 0.000 1.031 124 T CA 0.032 62.104 62.100 -0.045 0.000 0.925 124 T CB 0.138 68.987 68.868 -0.031 0.000 1.036 124 T HN 0.521 nan 8.240 nan 0.000 0.544 125 A N 1.542 124.305 122.820 -0.095 0.000 2.287 125 A HA 0.713 5.033 4.320 -0.000 0.000 0.273 125 A C -0.149 177.330 177.584 -0.175 0.000 1.091 125 A CA -0.741 51.195 52.037 -0.168 0.000 0.817 125 A CB 0.157 19.084 19.000 -0.120 0.000 1.069 125 A HN 0.532 nan 8.150 nan 0.000 0.492 126 N N -1.182 117.343 118.700 -0.292 0.000 2.336 126 N HA 0.556 5.296 4.740 -0.000 0.000 0.290 126 N C -1.710 173.748 175.510 -0.088 0.000 1.058 126 N CA -0.236 52.722 53.050 -0.154 0.000 0.865 126 N CB 1.518 39.839 38.487 -0.277 0.000 1.581 126 N HN 0.458 nan 8.380 nan 0.000 0.480 127 F N 1.241 121.115 119.950 -0.127 0.000 2.422 127 F HA 0.670 5.197 4.527 -0.000 0.000 0.333 127 F C 0.038 175.893 175.800 0.093 0.000 1.095 127 F CA -0.617 57.266 58.000 -0.196 0.000 1.038 127 F CB 1.303 39.882 39.000 -0.701 0.000 1.156 127 F HN 0.024 nan 8.300 nan 0.000 0.483 128 V N 3.364 123.571 119.914 0.488 0.000 2.851 128 V HA 0.408 4.528 4.120 -0.000 0.000 0.307 128 V C -0.779 175.673 176.094 0.597 0.000 1.129 128 V CA -0.791 61.810 62.300 0.502 0.000 0.932 128 V CB 1.999 34.038 31.823 0.359 0.000 1.024 128 V HN 0.659 nan 8.190 nan 0.000 0.426 129 M N 6.428 126.266 119.600 0.398 0.000 2.488 129 M HA 0.455 4.935 4.480 -0.000 0.000 0.204 129 M C -2.311 174.112 176.300 0.205 0.000 0.969 129 M CA -1.672 53.749 55.300 0.202 0.000 0.720 129 M CB 1.631 34.165 32.600 -0.110 0.000 1.427 129 M HN 0.428 nan 8.290 nan 0.000 0.427 130 P HA 0.160 nan 4.420 nan 0.000 0.261 130 P C 0.288 177.769 177.300 0.302 0.000 1.352 130 P CA 0.299 63.588 63.100 0.315 0.000 0.891 130 P CB 0.432 32.416 31.700 0.472 0.000 1.383 131 E N 0.767 121.105 120.200 0.229 0.000 2.068 131 E HA -0.193 4.157 4.350 -0.000 0.000 0.207 131 E C 1.998 178.548 176.600 -0.084 0.000 1.032 131 E CA 1.570 57.954 56.400 -0.027 0.000 0.839 131 E CB -1.051 28.642 29.700 -0.011 0.000 0.758 131 E HN 0.255 nan 8.360 nan 0.000 0.457 132 L N 0.441 121.653 121.223 -0.019 0.000 2.083 132 L HA -0.193 4.147 4.340 -0.000 0.000 0.209 132 L C 2.526 179.355 176.870 -0.069 0.000 1.083 132 L CA 1.326 56.152 54.840 -0.023 0.000 0.752 132 L CB -0.473 41.612 42.059 0.043 0.000 0.899 132 L HN 0.136 nan 8.230 nan 0.000 0.433 133 K N -0.496 119.832 120.400 -0.119 0.000 2.152 133 K HA -0.192 4.128 4.320 -0.000 0.000 0.206 133 K C 1.640 178.027 176.600 -0.356 0.000 1.048 133 K CA 1.269 57.402 56.287 -0.258 0.000 0.933 133 K CB 0.034 32.320 32.500 -0.357 0.000 0.721 133 K HN 0.446 nan 8.250 nan 0.000 0.447 134 H N -1.331 117.732 119.070 -0.012 0.000 2.529 134 H HA 0.164 4.720 4.556 -0.000 0.000 0.277 134 H C 0.816 176.069 175.328 -0.125 0.000 1.004 134 H CA 0.704 56.730 56.048 -0.037 0.000 1.167 134 H CB 0.988 30.785 29.762 0.059 0.000 1.445 134 H HN 0.498 nan 8.280 nan 0.000 0.554 135 G N 1.541 110.303 108.800 -0.065 0.000 2.160 135 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.244 135 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.244 135 G C -0.132 174.693 174.900 -0.124 0.000 1.022 135 G CA -0.095 44.963 45.100 -0.071 0.000 0.741 135 G HN 0.179 nan 8.290 nan 0.000 0.508 136 I N 1.024 121.467 120.570 -0.212 0.000 2.412 136 I HA 0.541 4.711 4.170 -0.000 0.000 0.296 136 I C 1.278 177.329 176.117 -0.111 0.000 0.987 136 I CA -0.856 60.290 61.300 -0.257 0.000 1.180 136 I CB 0.927 38.547 38.000 -0.632 0.000 1.340 136 I HN 0.165 nan 8.210 nan 0.000 0.455 137 G N 3.643 112.431 108.800 -0.020 0.000 2.432 137 G HA2 0.145 4.105 3.960 -0.000 0.000 0.239 137 G HA3 0.145 4.105 3.960 -0.000 0.000 0.239 137 G C 0.286 175.222 174.900 0.060 0.000 1.291 137 G CA -0.168 44.958 45.100 0.042 0.000 0.863 137 G HN 0.806 nan 8.290 nan 0.000 0.560 138 C N 2.323 121.654 119.300 0.051 0.000 2.849 138 C HA 0.376 4.836 4.460 -0.000 0.000 0.271 138 C C 2.300 177.313 174.990 0.039 0.000 1.519 138 C CA 0.076 59.124 59.018 0.049 0.000 1.783 138 C CB -1.460 26.290 27.740 0.016 0.000 2.869 138 C HN 0.858 nan 8.230 nan 0.000 0.527 139 S N -0.344 115.389 115.700 0.056 0.000 2.428 139 S HA -0.088 4.382 4.470 -0.000 0.000 0.230 139 S C 1.550 176.180 174.600 0.049 0.000 1.014 139 S CA 1.512 59.737 58.200 0.042 0.000 0.957 139 S CB -0.366 62.855 63.200 0.035 0.000 0.784 139 S HN 0.426 nan 8.310 nan 0.000 0.499 140 V N 2.286 122.243 119.914 0.072 0.000 2.323 140 V HA 0.036 4.156 4.120 -0.000 0.000 0.244 140 V C 2.935 179.081 176.094 0.086 0.000 1.041 140 V CA 1.729 64.079 62.300 0.083 0.000 1.025 140 V CB -1.604 30.272 31.823 0.088 0.000 0.656 140 V HN 0.621 nan 8.190 nan 0.000 0.451 141 G N -0.251 108.590 108.800 0.069 0.000 2.442 141 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.219 141 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.219 141 G C 1.729 176.595 174.900 -0.058 0.000 1.141 141 G CA 1.145 46.244 45.100 -0.002 0.000 0.763 141 G HN 0.601 nan 8.290 nan 0.000 0.554 142 A N 1.024 123.815 122.820 -0.048 0.000 1.897 142 A HA 0.375 4.695 4.320 -0.000 0.000 0.215 142 A C 2.809 180.390 177.584 -0.005 0.000 1.181 142 A CA 2.006 53.996 52.037 -0.078 0.000 0.620 142 A CB -0.710 18.237 19.000 -0.089 0.000 0.821 142 A HN 0.733 nan 8.150 nan 0.000 0.443 143 A N 0.085 122.932 122.820 0.045 0.000 1.902 143 A HA -0.089 4.231 4.320 -0.000 0.000 0.217 143 A C 2.123 179.795 177.584 0.146 0.000 1.181 143 A CA 1.570 53.664 52.037 0.094 0.000 0.623 143 A CB -0.593 18.457 19.000 0.083 0.000 0.818 143 A HN 0.492 nan 8.150 nan 0.000 0.443 144 I N -1.147 119.510 120.570 0.145 0.000 2.202 144 I HA -0.197 3.973 4.170 -0.000 0.000 0.242 144 I C 2.396 178.632 176.117 0.198 0.000 1.091 144 I CA 1.043 62.484 61.300 0.235 0.000 1.368 144 I CB -0.234 37.880 38.000 0.191 0.000 1.058 144 I HN 0.328 nan 8.210 nan 0.000 0.410 145 L N 1.072 122.340 121.223 0.076 0.000 2.109 145 L HA -0.007 4.333 4.340 -0.000 0.000 0.207 145 L C 2.335 179.242 176.870 0.061 0.000 1.086 145 L CA 1.895 56.757 54.840 0.037 0.000 0.760 145 L CB -1.239 40.733 42.059 -0.146 0.000 0.910 145 L HN 0.179 nan 8.230 nan 0.000 0.437 146 G N -1.320 107.509 108.800 0.049 0.000 2.422 146 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.218 146 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.218 146 G C 1.596 176.550 174.900 0.089 0.000 1.146 146 G CA 0.878 46.025 45.100 0.078 0.000 0.769 146 G HN 0.442 nan 8.290 nan 0.000 0.547 147 F N 2.468 122.400 119.950 -0.030 0.000 2.113 147 F HA -0.105 4.422 4.527 -0.000 0.000 0.297 147 F C 3.046 178.716 175.800 -0.215 0.000 1.103 147 F CA 2.407 60.332 58.000 -0.125 0.000 1.248 147 F CB -0.436 38.454 39.000 -0.184 0.000 0.999 147 F HN 0.213 nan 8.300 nan 0.000 0.475 148 T N -3.130 111.361 114.554 -0.105 0.000 2.896 148 T HA -0.105 4.245 4.350 -0.000 0.000 0.263 148 T C 1.196 175.684 174.700 -0.353 0.000 1.050 148 T CA 1.786 63.754 62.100 -0.220 0.000 1.140 148 T CB -0.530 68.397 68.868 0.098 0.000 0.877 148 T HN 0.448 nan 8.240 nan 0.000 0.457 149 H N 0.570 119.575 119.070 -0.109 0.000 3.233 149 H HA 0.553 5.109 4.556 -0.000 0.000 0.263 149 H C 1.033 176.324 175.328 -0.062 0.000 1.168 149 H CA 0.061 56.063 56.048 -0.077 0.000 1.159 149 H CB 0.823 30.553 29.762 -0.054 0.000 1.593 149 H HN 0.754 nan 8.280 nan 0.000 0.580 150 G N 0.086 108.892 108.800 0.010 0.000 2.730 150 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.686 150 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.686 150 G C 0.287 175.242 174.900 0.092 0.000 1.343 150 G CA -0.168 44.958 45.100 0.042 0.000 0.826 150 G HN 0.207 nan 8.290 nan 0.000 0.582 151 F N 1.679 121.616 119.950 -0.023 0.000 2.075 151 F HA -0.059 4.468 4.527 -0.000 0.000 0.297 151 F C 2.974 178.760 175.800 -0.024 0.000 1.113 151 F CA 3.042 61.029 58.000 -0.021 0.000 1.218 151 F CB -0.399 38.596 39.000 -0.009 0.000 0.984 151 F HN 0.804 nan 8.300 nan 0.000 0.472 152 S N -1.646 114.104 115.700 0.083 0.000 2.402 152 S HA -0.154 4.316 4.470 -0.000 0.000 0.229 152 S C 1.961 176.521 174.600 -0.066 0.000 1.021 152 S CA 1.454 59.648 58.200 -0.010 0.000 0.974 152 S CB -1.125 62.144 63.200 0.114 0.000 0.800 152 S HN 0.414 nan 8.310 nan 0.000 0.484 153 T N 2.807 117.347 114.554 -0.023 0.000 2.777 153 T HA 0.009 4.359 4.350 -0.000 0.000 0.266 153 T C 1.824 176.400 174.700 -0.207 0.000 1.040 153 T CA 1.513 63.588 62.100 -0.042 0.000 1.141 153 T CB -0.415 68.472 68.868 0.032 0.000 0.868 153 T HN 0.357 nan 8.240 nan 0.000 0.444 154 M N 1.194 120.655 119.600 -0.232 0.000 2.080 154 M HA -0.144 4.336 4.480 -0.000 0.000 0.260 154 M C 2.178 178.209 176.300 -0.448 0.000 1.068 154 M CA 1.737 56.846 55.300 -0.319 0.000 1.109 154 M CB -0.713 31.724 32.600 -0.272 0.000 1.342 154 M HN 0.283 nan 8.290 nan 0.000 0.405 155 Q N -0.081 119.384 119.800 -0.559 0.000 2.061 155 Q HA -0.251 4.089 4.340 -0.000 0.000 0.204 155 Q C 2.008 177.770 176.000 -0.398 0.000 0.984 155 Q CA 2.163 57.560 55.803 -0.677 0.000 0.846 155 Q CB -0.283 28.143 28.738 -0.519 0.000 0.902 155 Q HN 0.653 nan 8.270 nan 0.000 0.421 156 E N 0.481 120.569 120.200 -0.187 0.000 2.085 156 E HA -0.202 4.148 4.350 -0.000 0.000 0.194 156 E C 1.920 178.485 176.600 -0.059 0.000 0.994 156 E CA 0.929 57.311 56.400 -0.030 0.000 0.801 156 E CB -0.020 29.723 29.700 0.071 0.000 0.743 156 E HN 0.320 nan 8.360 nan 0.000 0.453 157 I N 1.036 121.490 120.570 -0.194 0.000 2.202 157 I HA -0.238 3.932 4.170 -0.000 0.000 0.242 157 I C 2.545 178.584 176.117 -0.130 0.000 1.091 157 I CA 0.992 62.182 61.300 -0.183 0.000 1.368 157 I CB -0.270 37.539 38.000 -0.319 0.000 1.058 157 I HN 0.283 nan 8.210 nan 0.000 0.410 158 I N -2.473 117.950 120.570 -0.245 0.000 2.546 158 I HA -0.213 3.957 4.170 -0.000 0.000 0.255 158 I C 2.042 178.130 176.117 -0.049 0.000 1.163 158 I CA 1.495 62.673 61.300 -0.204 0.000 1.457 158 I CB -0.475 37.333 38.000 -0.320 0.000 1.092 158 I HN 0.067 nan 8.210 nan 0.000 0.434 159 Y N 1.338 121.606 120.300 -0.052 0.000 2.476 159 Y HA 0.170 4.720 4.550 -0.000 0.000 0.283 159 Y C 2.485 178.378 175.900 -0.012 0.000 1.109 159 Y CA 0.338 58.417 58.100 -0.035 0.000 1.246 159 Y CB -0.526 37.910 38.460 -0.040 0.000 1.068 159 Y HN 0.288 nan 8.280 nan 0.000 0.552 160 Q N -1.665 118.223 119.800 0.146 0.000 2.302 160 Q HA 0.017 4.357 4.340 -0.000 0.000 0.202 160 Q C 0.758 176.814 176.000 0.093 0.000 0.936 160 Q CA 0.921 56.790 55.803 0.110 0.000 0.886 160 Q CB 0.139 28.944 28.738 0.111 0.000 0.986 160 Q HN 0.353 nan 8.270 nan 0.000 0.487 161 C N 2.160 121.515 119.300 0.092 0.000 4.350 161 C HA -0.168 4.292 4.460 -0.000 0.000 0.302 161 C C 0.155 175.220 174.990 0.125 0.000 1.390 161 C CA 0.237 59.316 59.018 0.101 0.000 2.016 161 C CB -2.686 25.088 27.740 0.057 0.000 1.271 161 C HN 0.502 nan 8.230 nan 0.000 0.760 162 Q N -0.186 119.701 119.800 0.145 0.000 2.205 162 Q HA 0.493 4.833 4.340 -0.000 0.000 0.249 162 Q C 0.307 176.426 176.000 0.198 0.000 0.948 162 Q CA -0.222 55.674 55.803 0.155 0.000 0.895 162 Q CB 1.174 30.000 28.738 0.146 0.000 1.249 162 Q HN 0.486 nan 8.270 nan 0.000 0.458 163 S N 1.679 117.494 115.700 0.191 0.000 2.465 163 S HA 0.195 4.665 4.470 -0.000 0.000 0.280 163 S C -0.430 174.282 174.600 0.187 0.000 1.232 163 S CA -0.312 58.018 58.200 0.216 0.000 1.066 163 S CB -0.041 63.287 63.200 0.214 0.000 0.929 163 S HN 0.299 nan 8.310 nan 0.000 0.494 164 L N 4.982 126.331 121.223 0.209 0.000 2.259 164 L HA 0.353 4.693 4.340 -0.000 0.000 0.288 164 L C 0.382 177.330 176.870 0.130 0.000 1.051 164 L CA -0.987 53.965 54.840 0.187 0.000 0.824 164 L CB 0.383 42.580 42.059 0.229 0.000 1.206 164 L HN 0.558 nan 8.230 nan 0.000 0.429 165 D N 2.600 123.049 120.400 0.082 0.000 2.433 165 D HA 0.230 4.870 4.640 -0.000 0.000 0.255 165 D C 1.102 177.419 176.300 0.028 0.000 1.226 165 D CA -0.211 53.813 54.000 0.041 0.000 1.015 165 D CB 1.059 41.873 40.800 0.022 0.000 1.091 165 D HN 0.372 nan 8.370 nan 0.000 0.527 166 A N 0.043 122.869 122.820 0.011 0.000 1.892 166 A HA -0.092 4.228 4.320 -0.000 0.000 0.218 166 A C -0.372 177.202 177.584 -0.017 0.000 1.188 166 A CA 1.805 53.842 52.037 0.001 0.000 0.631 166 A CB -1.901 17.097 19.000 -0.004 0.000 0.822 166 A HN 0.598 nan 8.150 nan 0.000 0.447 167 P HA -0.159 nan 4.420 nan 0.000 0.216 167 P C 1.616 178.881 177.300 -0.059 0.000 1.150 167 P CA 1.558 64.637 63.100 -0.035 0.000 0.837 167 P CB -0.066 31.616 31.700 -0.030 0.000 0.786 168 R N -0.606 119.866 120.500 -0.047 0.000 2.092 168 R HA -0.060 4.280 4.340 -0.000 0.000 0.231 168 R C 2.053 178.323 176.300 -0.049 0.000 1.119 168 R CA 1.539 57.589 56.100 -0.083 0.000 0.970 168 R CB -1.382 28.922 30.300 0.007 0.000 0.864 168 R HN 0.135 nan 8.270 nan 0.000 0.440 169 C N -0.993 118.299 119.300 -0.013 0.000 2.440 169 C HA -0.002 4.458 4.460 -0.000 0.000 0.278 169 C C 2.543 177.496 174.990 -0.062 0.000 1.295 169 C CA 0.581 59.557 59.018 -0.069 0.000 1.738 169 C CB -0.680 26.942 27.740 -0.197 0.000 1.987 169 C HN 0.308 nan 8.230 nan 0.000 0.492 170 V N 1.029 120.909 119.914 -0.056 0.000 2.295 170 V HA -0.243 3.877 4.120 -0.000 0.000 0.246 170 V C 2.153 178.224 176.094 -0.040 0.000 1.049 170 V CA 2.599 64.874 62.300 -0.042 0.000 1.024 170 V CB -0.783 31.017 31.823 -0.038 0.000 0.648 170 V HN 0.518 nan 8.190 nan 0.000 0.447 171 D N -1.165 119.183 120.400 -0.088 0.000 2.149 171 D HA -0.219 4.421 4.640 -0.000 0.000 0.198 171 D C 1.826 178.063 176.300 -0.106 0.000 0.990 171 D CA 1.424 55.342 54.000 -0.136 0.000 0.839 171 D CB -0.112 40.541 40.800 -0.245 0.000 0.948 171 D HN 0.547 nan 8.370 nan 0.000 0.460 172 Y N -0.033 120.244 120.300 -0.038 0.000 2.546 172 Y HA 0.245 4.795 4.550 -0.000 0.000 0.287 172 Y C 1.017 176.934 175.900 0.029 0.000 1.158 172 Y CA 0.485 58.571 58.100 -0.024 0.000 1.307 172 Y CB -0.006 38.402 38.460 -0.087 0.000 1.036 172 Y HN -0.103 nan 8.280 nan 0.000 0.532 173 R N 0.038 120.624 120.500 0.143 0.000 3.423 173 R HA -0.220 4.120 4.340 -0.000 0.000 0.271 173 R C 0.151 176.567 176.300 0.192 0.000 1.093 173 R CA 0.111 56.287 56.100 0.127 0.000 0.730 173 R CB -1.589 28.784 30.300 0.121 0.000 1.190 173 R HN 0.422 nan 8.270 nan 0.000 0.437 174 L N -0.312 120.906 121.223 -0.008 0.000 2.341 174 L HA 0.062 4.402 4.340 -0.000 0.000 0.214 174 L C 1.034 177.780 176.870 -0.207 0.000 1.115 174 L CA 0.877 55.581 54.840 -0.226 0.000 0.820 174 L CB 0.303 41.962 42.059 -0.666 0.000 0.944 174 L HN 0.246 nan 8.230 nan 0.000 0.452 175 V N -5.267 114.568 119.914 -0.132 0.000 3.130 175 V HA 0.392 4.512 4.120 -0.000 0.000 0.310 175 V C -0.202 175.881 176.094 -0.018 0.000 1.158 175 V CA -0.839 61.413 62.300 -0.080 0.000 1.029 175 V CB 1.878 33.645 31.823 -0.093 0.000 1.057 175 V HN 0.015 nan 8.190 nan 0.000 0.436 176 N N 0.081 118.781 118.700 0.000 0.000 2.415 176 N HA 0.243 4.983 4.740 -0.000 0.000 0.174 176 N C 0.028 175.541 175.510 0.004 0.000 1.048 176 N CA 0.160 53.218 53.050 0.013 0.000 0.895 176 N CB 0.332 38.837 38.487 0.030 0.000 1.036 176 N HN 0.786 nan 8.380 nan 0.000 0.449 177 Q N 0.069 119.867 119.800 -0.003 0.000 2.418 177 Q HA 0.504 4.844 4.340 -0.000 0.000 0.282 177 Q C -1.724 174.270 176.000 -0.010 0.000 1.044 177 Q CA -0.695 55.105 55.803 -0.006 0.000 0.813 177 Q CB 3.345 32.080 28.738 -0.005 0.000 1.428 177 Q HN -0.158 nan 8.270 nan 0.000 0.402 178 V N 1.975 121.883 119.914 -0.010 0.000 2.487 178 V HA 0.691 4.811 4.120 -0.000 0.000 0.298 178 V C -0.280 175.808 176.094 -0.010 0.000 1.028 178 V CA -0.582 61.712 62.300 -0.009 0.000 0.860 178 V CB 1.536 33.353 31.823 -0.010 0.000 0.991 178 V HN 0.627 nan 8.190 nan 0.000 0.427 179 V N 1.182 121.090 119.914 -0.010 0.000 3.167 179 V HA 0.731 4.851 4.120 -0.000 0.000 0.310 179 V C -0.525 175.564 176.094 -0.007 0.000 1.207 179 V CA -1.028 61.266 62.300 -0.010 0.000 1.059 179 V CB 2.171 33.984 31.823 -0.016 0.000 1.079 179 V HN 0.640 nan 8.190 nan 0.000 0.446 180 E N 0.706 120.902 120.200 -0.006 0.000 2.383 180 E HA 0.285 4.635 4.350 -0.000 0.000 0.264 180 E C 1.285 177.888 176.600 0.004 0.000 1.050 180 E CA 0.421 56.821 56.400 -0.001 0.000 0.896 180 E CB 1.449 31.148 29.700 -0.001 0.000 0.982 180 E HN 0.764 nan 8.360 nan 0.000 0.424 181 S N 1.756 117.465 115.700 0.014 0.000 2.381 181 S HA -0.231 4.239 4.470 -0.000 0.000 0.230 181 S C 1.823 176.443 174.600 0.035 0.000 1.052 181 S CA 2.033 60.254 58.200 0.035 0.000 1.068 181 S CB -0.229 62.995 63.200 0.041 0.000 0.918 181 S HN 0.667 nan 8.310 nan 0.000 0.448 182 S N 1.107 116.819 115.700 0.021 0.000 2.474 182 S HA 0.187 4.657 4.470 -0.000 0.000 0.235 182 S C 1.464 176.061 174.600 -0.005 0.000 0.997 182 S CA 0.677 58.886 58.200 0.015 0.000 0.949 182 S CB -0.196 63.011 63.200 0.011 0.000 0.766 182 S HN 0.537 nan 8.310 nan 0.000 0.517 183 A N 0.323 123.135 122.820 -0.014 0.000 2.390 183 A HA 0.539 4.859 4.320 -0.000 0.000 0.232 183 A C 1.670 179.223 177.584 -0.053 0.000 1.233 183 A CA -0.035 51.985 52.037 -0.028 0.000 0.907 183 A CB -0.301 18.687 19.000 -0.019 0.000 0.967 183 A HN 0.419 nan 8.150 nan 0.000 0.512 184 L N -0.473 120.713 121.223 -0.061 0.000 2.027 184 L HA -0.061 4.279 4.340 -0.000 0.000 0.206 184 L C 2.081 178.839 176.870 -0.187 0.000 1.074 184 L CA 2.048 56.833 54.840 -0.091 0.000 0.745 184 L CB -0.515 41.517 42.059 -0.045 0.000 0.898 184 L HN 0.327 nan 8.230 nan 0.000 0.433 185 L N -0.360 120.674 121.223 -0.315 0.000 2.056 185 L HA -0.171 4.169 4.340 -0.000 0.000 0.207 185 L C 2.006 178.750 176.870 -0.210 0.000 1.078 185 L CA 1.833 56.412 54.840 -0.436 0.000 0.749 185 L CB -0.999 40.708 42.059 -0.587 0.000 0.901 185 L HN 0.304 nan 8.230 nan 0.000 0.433 186 D N -0.200 120.121 120.400 -0.132 0.000 2.144 186 D HA -0.131 4.509 4.640 -0.000 0.000 0.199 186 D C 2.214 178.485 176.300 -0.049 0.000 0.984 186 D CA 1.454 55.414 54.000 -0.067 0.000 0.834 186 D CB -0.159 40.616 40.800 -0.042 0.000 0.955 186 D HN 0.486 nan 8.370 nan 0.000 0.465 187 A N 0.756 123.541 122.820 -0.059 0.000 1.933 187 A HA -0.018 4.302 4.320 -0.000 0.000 0.218 187 A C 2.271 179.828 177.584 -0.045 0.000 1.175 187 A CA 2.086 54.098 52.037 -0.041 0.000 0.628 187 A CB -0.614 18.362 19.000 -0.039 0.000 0.814 187 A HN 0.235 nan 8.150 nan 0.000 0.444 188 A N -0.065 122.710 122.820 -0.075 0.000 1.873 188 A HA -0.017 4.303 4.320 -0.000 0.000 0.215 188 A C 2.102 179.641 177.584 -0.075 0.000 1.186 188 A CA 1.374 53.367 52.037 -0.073 0.000 0.616 188 A CB -0.583 18.358 19.000 -0.099 0.000 0.823 188 A HN 0.466 nan 8.150 nan 0.000 0.442 189 I N -0.291 120.226 120.570 -0.088 0.000 2.208 189 I HA -0.256 3.914 4.170 -0.000 0.000 0.245 189 I C 2.617 178.695 176.117 -0.064 0.000 1.097 189 I CA 1.780 63.013 61.300 -0.111 0.000 1.363 189 I CB -0.634 37.324 38.000 -0.070 0.000 1.051 189 I HN 0.261 nan 8.210 nan 0.000 0.413 190 T N 0.005 114.579 114.554 0.034 0.000 2.652 190 T HA -0.230 4.120 4.350 -0.000 0.000 0.267 190 T C 1.927 176.648 174.700 0.034 0.000 1.039 190 T CA 1.253 63.406 62.100 0.089 0.000 1.153 190 T CB -0.216 68.677 68.868 0.041 0.000 0.863 190 T HN 0.318 nan 8.240 nan 0.000 0.428 191 Q N 0.406 120.197 119.800 -0.014 0.000 2.124 191 Q HA -0.016 4.324 4.340 -0.000 0.000 0.202 191 Q C 2.682 178.632 176.000 -0.084 0.000 0.977 191 Q CA 1.450 57.233 55.803 -0.034 0.000 0.850 191 Q CB -0.498 28.228 28.738 -0.020 0.000 0.901 191 Q HN 0.579 nan 8.270 nan 0.000 0.429 192 A N 0.435 123.186 122.820 -0.114 0.000 1.972 192 A HA -0.194 4.126 4.320 -0.000 0.000 0.219 192 A C 1.768 179.214 177.584 -0.231 0.000 1.169 192 A CA 1.222 53.150 52.037 -0.182 0.000 0.635 192 A CB -0.592 18.289 19.000 -0.198 0.000 0.810 192 A HN 0.352 nan 8.150 nan 0.000 0.446 193 H N -0.684 118.318 119.070 -0.113 0.000 2.357 193 H HA -0.058 4.498 4.556 -0.000 0.000 0.301 193 H C 2.340 177.563 175.328 -0.175 0.000 1.082 193 H CA 1.687 57.663 56.048 -0.120 0.000 1.342 193 H CB -0.430 29.284 29.762 -0.080 0.000 1.389 193 H HN 0.286 nan 8.280 nan 0.000 0.511 194 V N 1.234 121.112 119.914 -0.060 0.000 2.287 194 V HA -0.282 3.838 4.120 -0.000 0.000 0.248 194 V C 2.641 178.413 176.094 -0.537 0.000 1.053 194 V CA 1.759 63.953 62.300 -0.178 0.000 1.027 194 V CB -0.483 31.278 31.823 -0.103 0.000 0.646 194 V HN 0.338 nan 8.190 nan 0.000 0.447 195 M N -0.431 118.810 119.600 -0.597 0.000 2.254 195 M HA -0.057 4.423 4.480 -0.000 0.000 0.265 195 M C 2.299 178.139 176.300 -0.767 0.000 1.066 195 M CA 1.661 56.370 55.300 -0.984 0.000 1.123 195 M CB -0.505 31.795 32.600 -0.500 0.000 1.388 195 M HN 0.396 nan 8.290 nan 0.000 0.425 196 A N 0.446 123.004 122.820 -0.437 0.000 2.019 196 A HA -0.128 4.192 4.320 -0.000 0.000 0.219 196 A C 2.236 179.709 177.584 -0.186 0.000 1.164 196 A CA 1.915 53.784 52.037 -0.280 0.000 0.644 196 A CB -0.716 18.192 19.000 -0.154 0.000 0.805 196 A HN 0.585 nan 8.150 nan 0.000 0.449 197 S N -1.550 114.034 115.700 -0.193 0.000 2.489 197 S HA 0.051 4.521 4.470 -0.000 0.000 0.228 197 S C 0.294 174.945 174.600 0.084 0.000 0.995 197 S CA -0.259 57.913 58.200 -0.046 0.000 0.934 197 S CB -0.499 62.689 63.200 -0.019 0.000 0.771 197 S HN 0.366 nan 8.310 nan 0.000 0.522 198 Y N 3.455 123.738 120.300 -0.028 0.000 2.632 198 Y HA 0.376 4.926 4.550 -0.000 0.000 0.329 198 Y C -2.251 173.665 175.900 0.026 0.000 1.174 198 Y CA -3.211 54.897 58.100 0.014 0.000 1.469 198 Y CB -1.075 37.413 38.460 0.046 0.000 1.242 198 Y HN 0.121 nan 8.280 nan 0.000 0.540 199 P HA -0.068 nan 4.420 nan 0.000 0.261 199 P C 0.196 177.602 177.300 0.177 0.000 1.165 199 P CA 0.740 63.925 63.100 0.143 0.000 0.759 199 P CB 0.750 32.514 31.700 0.107 0.000 0.772 200 A N 3.269 126.170 122.820 0.135 0.000 1.930 200 A HA -0.151 4.169 4.320 -0.000 0.000 0.217 200 A C 2.410 180.109 177.584 0.191 0.000 1.175 200 A CA 2.003 54.138 52.037 0.162 0.000 0.627 200 A CB -1.239 17.820 19.000 0.099 0.000 0.815 200 A HN 0.523 nan 8.150 nan 0.000 0.443 201 S N -0.273 115.504 115.700 0.128 0.000 2.348 201 S HA -0.070 4.400 4.470 -0.000 0.000 0.221 201 S C 2.210 176.867 174.600 0.096 0.000 1.033 201 S CA 1.697 59.956 58.200 0.098 0.000 1.010 201 S CB -0.489 62.751 63.200 0.067 0.000 0.891 201 S HN 0.813 nan 8.310 nan 0.000 0.442 202 A N 0.317 123.197 122.820 0.100 0.000 1.930 202 A HA 0.026 4.346 4.320 -0.000 0.000 0.217 202 A C 1.974 179.610 177.584 0.085 0.000 1.175 202 A CA 1.495 53.576 52.037 0.072 0.000 0.627 202 A CB -1.010 18.025 19.000 0.058 0.000 0.815 202 A HN 0.663 nan 8.150 nan 0.000 0.443 203 F N 0.602 120.585 119.950 0.056 0.000 2.075 203 F HA -0.174 4.353 4.527 -0.000 0.000 0.297 203 F C 1.985 177.822 175.800 0.061 0.000 1.113 203 F CA 1.891 59.939 58.000 0.081 0.000 1.218 203 F CB -0.291 38.790 39.000 0.135 0.000 0.984 203 F HN 0.178 nan 8.300 nan 0.000 0.472 204 I N 0.487 121.153 120.570 0.160 0.000 2.163 204 I HA -0.385 3.785 4.170 -0.000 0.000 0.243 204 I C 2.115 178.203 176.117 -0.048 0.000 1.085 204 I CA 1.513 62.857 61.300 0.073 0.000 1.347 204 I CB -0.639 37.435 38.000 0.125 0.000 1.044 204 I HN 0.204 nan 8.210 nan 0.000 0.408 205 N N 0.176 118.860 118.700 -0.027 0.000 2.120 205 N HA -0.136 4.604 4.740 -0.000 0.000 0.188 205 N C 1.855 177.314 175.510 -0.085 0.000 1.024 205 N CA 1.799 54.825 53.050 -0.040 0.000 0.852 205 N CB -0.579 37.898 38.487 -0.017 0.000 1.003 205 N HN 0.333 nan 8.380 nan 0.000 0.424 206 T N 1.038 115.508 114.554 -0.139 0.000 2.737 206 T HA -0.102 4.248 4.350 -0.000 0.000 0.265 206 T C 1.908 176.483 174.700 -0.209 0.000 1.038 206 T CA 1.093 63.094 62.100 -0.164 0.000 1.144 206 T CB -0.007 68.751 68.868 -0.184 0.000 0.866 206 T HN 0.301 nan 8.240 nan 0.000 0.434 207 K N 1.087 121.268 120.400 -0.366 0.000 2.063 207 K HA -0.120 4.200 4.320 -0.000 0.000 0.208 207 K C 2.498 179.023 176.600 -0.124 0.000 1.048 207 K CA 1.212 57.312 56.287 -0.311 0.000 0.928 207 K CB -0.099 32.108 32.500 -0.487 0.000 0.713 207 K HN 0.144 nan 8.250 nan 0.000 0.442 208 R N 0.185 120.627 120.500 -0.098 0.000 2.083 208 R HA -0.169 4.171 4.340 -0.000 0.000 0.237 208 R C 2.116 178.402 176.300 -0.023 0.000 1.137 208 R CA 1.636 57.712 56.100 -0.040 0.000 0.951 208 R CB -0.401 29.882 30.300 -0.029 0.000 0.851 208 R HN 0.304 nan 8.270 nan 0.000 0.434 209 A N 0.170 122.968 122.820 -0.036 0.000 1.933 209 A HA -0.081 4.239 4.320 -0.000 0.000 0.218 209 A C 2.275 179.861 177.584 0.004 0.000 1.175 209 A CA 1.509 53.535 52.037 -0.018 0.000 0.628 209 A CB -0.440 18.542 19.000 -0.031 0.000 0.814 209 A HN 0.244 nan 8.150 nan 0.000 0.444 210 V N 0.704 120.614 119.914 -0.007 0.000 2.307 210 V HA -0.218 3.902 4.120 -0.000 0.000 0.245 210 V C 2.143 178.304 176.094 0.111 0.000 1.045 210 V CA 2.237 64.555 62.300 0.030 0.000 1.024 210 V CB -0.864 30.956 31.823 -0.005 0.000 0.651 210 V HN 0.543 nan 8.190 nan 0.000 0.449 211 N N -0.329 118.430 118.700 0.097 0.000 2.416 211 N HA -0.070 4.670 4.740 -0.000 0.000 0.177 211 N C 1.675 177.269 175.510 0.140 0.000 1.036 211 N CA 0.656 53.801 53.050 0.159 0.000 0.901 211 N CB -0.266 38.273 38.487 0.086 0.000 0.976 211 N HN 0.486 nan 8.380 nan 0.000 0.444 212 K N 1.268 121.721 120.400 0.088 0.000 2.034 212 K HA -0.129 4.191 4.320 -0.000 0.000 0.214 212 K C -0.968 175.695 176.600 0.104 0.000 1.051 212 K CA 1.615 57.943 56.287 0.069 0.000 0.931 212 K CB -0.658 31.864 32.500 0.036 0.000 0.715 212 K HN 0.156 nan 8.250 nan 0.000 0.446 213 P HA -0.152 nan 4.420 nan 0.000 0.223 213 P C 1.232 178.557 177.300 0.041 0.000 1.151 213 P CA 0.904 64.115 63.100 0.184 0.000 0.787 213 P CB -0.082 31.790 31.700 0.286 0.000 0.788 214 F N 1.034 120.841 119.950 -0.238 0.000 2.128 214 F HA -0.030 4.497 4.527 -0.000 0.000 0.295 214 F C 2.248 177.829 175.800 -0.365 0.000 1.100 214 F CA 0.270 57.853 58.000 -0.695 0.000 1.260 214 F CB -1.135 37.697 39.000 -0.281 0.000 1.009 214 F HN -0.255 nan 8.300 nan 0.000 0.476 215 I N -0.542 120.015 120.570 -0.022 0.000 2.208 215 I HA -0.362 3.808 4.170 -0.000 0.000 0.245 215 I C 2.742 178.842 176.117 -0.028 0.000 1.097 215 I CA 1.712 62.967 61.300 -0.076 0.000 1.363 215 I CB -0.702 37.278 38.000 -0.034 0.000 1.051 215 I HN 0.236 nan 8.210 nan 0.000 0.413 216 H N 1.046 120.078 119.070 -0.063 0.000 2.357 216 H HA -0.189 4.367 4.556 -0.000 0.000 0.301 216 H C 2.282 177.577 175.328 -0.055 0.000 1.082 216 H CA 1.781 57.803 56.048 -0.044 0.000 1.342 216 H CB 0.032 29.785 29.762 -0.014 0.000 1.389 216 H HN 0.287 nan 8.280 nan 0.000 0.511 217 L N 0.912 122.068 121.223 -0.112 0.000 2.042 217 L HA -0.161 4.179 4.340 -0.000 0.000 0.210 217 L C 2.480 179.271 176.870 -0.132 0.000 1.076 217 L CA 1.204 55.953 54.840 -0.152 0.000 0.749 217 L CB -0.534 41.388 42.059 -0.229 0.000 0.893 217 L HN 0.237 nan 8.230 nan 0.000 0.432 218 L N -0.704 120.448 121.223 -0.118 0.000 2.083 218 L HA -0.158 4.182 4.340 -0.000 0.000 0.209 218 L C 2.677 179.483 176.870 -0.108 0.000 1.083 218 L CA 0.966 55.750 54.840 -0.093 0.000 0.752 218 L CB -0.691 41.291 42.059 -0.127 0.000 0.899 218 L HN 0.330 nan 8.230 nan 0.000 0.433 219 E N 0.046 120.163 120.200 -0.140 0.000 2.072 219 E HA -0.211 4.139 4.350 -0.000 0.000 0.191 219 E C 2.165 178.675 176.600 -0.149 0.000 0.985 219 E CA 1.033 57.351 56.400 -0.136 0.000 0.801 219 E CB -0.160 29.461 29.700 -0.133 0.000 0.750 219 E HN 0.566 nan 8.360 nan 0.000 0.452 220 Q N -0.059 119.610 119.800 -0.218 0.000 2.124 220 Q HA -0.100 4.240 4.340 -0.000 0.000 0.202 220 Q C 2.110 178.054 176.000 -0.094 0.000 0.977 220 Q CA 1.751 57.448 55.803 -0.177 0.000 0.850 220 Q CB -0.121 28.486 28.738 -0.218 0.000 0.901 220 Q HN 0.219 nan 8.270 nan 0.000 0.429 221 T N 0.526 115.034 114.554 -0.077 0.000 2.777 221 T HA -0.144 4.206 4.350 -0.000 0.000 0.266 221 T C 1.660 176.336 174.700 -0.040 0.000 1.040 221 T CA 1.036 63.114 62.100 -0.036 0.000 1.141 221 T CB -0.174 68.689 68.868 -0.009 0.000 0.868 221 T HN 0.281 nan 8.240 nan 0.000 0.444 222 R N 1.173 121.636 120.500 -0.061 0.000 2.094 222 R HA -0.190 4.150 4.340 -0.000 0.000 0.239 222 R C 1.771 178.046 176.300 -0.042 0.000 1.137 222 R CA 2.228 58.289 56.100 -0.065 0.000 0.943 222 R CB -0.394 29.855 30.300 -0.084 0.000 0.850 222 R HN 0.279 nan 8.270 nan 0.000 0.433 223 D N -0.000 120.372 120.400 -0.046 0.000 2.117 223 D HA -0.093 4.547 4.640 -0.000 0.000 0.198 223 D C 1.768 178.057 176.300 -0.020 0.000 0.982 223 D CA 1.493 55.474 54.000 -0.031 0.000 0.828 223 D CB -0.323 40.453 40.800 -0.040 0.000 0.967 223 D HN 0.424 nan 8.370 nan 0.000 0.464 224 A N 0.556 123.361 122.820 -0.024 0.000 1.877 224 A HA -0.140 4.180 4.320 -0.000 0.000 0.216 224 A C 2.424 179.996 177.584 -0.020 0.000 1.186 224 A CA 1.777 53.802 52.037 -0.019 0.000 0.620 224 A CB -0.637 18.353 19.000 -0.017 0.000 0.822 224 A HN 0.149 nan 8.150 nan 0.000 0.443 225 S N -0.240 115.455 115.700 -0.008 0.000 2.383 225 S HA -0.154 4.316 4.470 -0.000 0.000 0.229 225 S C 1.918 176.549 174.600 0.052 0.000 1.030 225 S CA 1.659 59.864 58.200 0.009 0.000 1.002 225 S CB -0.204 63.027 63.200 0.052 0.000 0.829 225 S HN 0.613 nan 8.310 nan 0.000 0.467 226 K N 1.011 121.447 120.400 0.059 0.000 2.116 226 K HA 0.144 4.464 4.320 -0.000 0.000 0.203 226 K C 2.389 179.028 176.600 0.064 0.000 1.052 226 K CA 0.898 57.241 56.287 0.092 0.000 0.952 226 K CB -0.217 32.313 32.500 0.050 0.000 0.729 226 K HN 0.313 nan 8.250 nan 0.000 0.446 227 A N 1.489 124.320 122.820 0.018 0.000 1.930 227 A HA -0.119 4.201 4.320 -0.000 0.000 0.217 227 A C 2.359 179.937 177.584 -0.011 0.000 1.175 227 A CA 1.643 53.684 52.037 0.006 0.000 0.627 227 A CB -0.738 18.259 19.000 -0.005 0.000 0.815 227 A HN 0.206 nan 8.150 nan 0.000 0.443 228 V N -2.483 117.392 119.914 -0.065 0.000 2.427 228 V HA -0.203 3.917 4.120 -0.000 0.000 0.248 228 V C 2.166 178.183 176.094 -0.128 0.000 1.051 228 V CA 2.226 64.453 62.300 -0.122 0.000 1.048 228 V CB -1.264 30.444 31.823 -0.191 0.000 0.666 228 V HN 0.612 nan 8.190 nan 0.000 0.456 229 H N 2.023 121.107 119.070 0.024 0.000 2.253 229 H HA 0.142 4.698 4.556 -0.000 0.000 0.299 229 H C 1.769 177.107 175.328 0.018 0.000 1.064 229 H CA 1.862 57.925 56.048 0.024 0.000 1.264 229 H CB -0.754 29.029 29.762 0.035 0.000 1.371 229 H HN 0.676 nan 8.280 nan 0.000 0.493 230 K N 0.000 120.486 120.400 0.144 0.000 2.780 230 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 230 K CA 0.000 56.331 56.287 0.074 0.000 0.838 230 K CB 0.000 32.533 32.500 0.056 0.000 1.064 230 K HN 0.000 nan 8.250 nan 0.000 0.543