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_A DATA FIRST_RESID 1 DATA SEQUENCE MVFEENSDEV RVITLDHPNK HNPFSRTLET SVKDALARAN ADDSVRAVVV DATA SEQUENCE YGGAERSFSA GGDFNEVKQL XRSEDIEEWI 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 0.000 176.157 176.300 -0.238 0.000 1.140 1 M CA 0.000 55.190 55.300 -0.184 0.000 0.988 1 M CB 0.000 32.526 32.600 -0.123 0.000 1.302 2 V N -1.748 118.024 119.914 -0.237 0.000 3.007 2 V HA 0.803 4.923 4.120 -0.000 0.000 0.311 2 V C -1.229 174.703 176.094 -0.271 0.000 1.120 2 V CA -0.826 61.313 62.300 -0.269 0.000 0.980 2 V CB 2.284 34.059 31.823 -0.080 0.000 1.033 2 V HN 0.081 nan 8.190 nan 0.000 0.429 3 F N 0.516 120.480 119.950 0.024 0.000 2.470 3 F HA 0.779 5.306 4.527 -0.000 0.000 0.329 3 F C 0.432 176.260 175.800 0.047 0.000 1.072 3 F CA -0.795 57.224 58.000 0.031 0.000 0.989 3 F CB 1.530 40.549 39.000 0.033 0.000 1.193 3 F HN 0.592 nan 8.300 nan 0.000 0.481 4 E N 1.785 122.133 120.200 0.247 0.000 2.216 4 E HA 0.425 4.775 4.350 -0.000 0.000 0.260 4 E C -0.915 175.759 176.600 0.123 0.000 0.880 4 E CA -0.754 55.740 56.400 0.156 0.000 0.765 4 E CB 1.969 31.735 29.700 0.111 0.000 1.174 4 E HN 0.422 nan 8.360 nan 0.000 0.417 5 E N 1.738 122.002 120.200 0.106 0.000 2.410 5 E HA 0.450 4.800 4.350 -0.000 0.000 0.269 5 E C -1.020 175.613 176.600 0.055 0.000 0.937 5 E CA -0.969 55.472 56.400 0.068 0.000 0.793 5 E CB 1.903 31.636 29.700 0.055 0.000 1.314 5 E HN 0.373 nan 8.360 nan 0.000 0.447 6 N N -0.565 118.159 118.700 0.039 0.000 2.296 6 N HA 0.276 5.016 4.740 -0.000 0.000 0.294 6 N C -1.221 174.311 175.510 0.037 0.000 1.033 6 N CA -0.319 52.751 53.050 0.034 0.000 0.839 6 N CB 1.894 40.400 38.487 0.032 0.000 1.395 6 N HN 0.079 nan 8.380 nan 0.000 0.479 7 S N 2.081 117.805 115.700 0.040 0.000 2.457 7 S HA 0.179 4.649 4.470 -0.000 0.000 0.216 7 S C -0.130 174.552 174.600 0.137 0.000 1.392 7 S CA -0.418 57.835 58.200 0.087 0.000 1.102 7 S CB -0.667 62.590 63.200 0.096 0.000 1.114 7 S HN 0.640 nan 8.310 nan 0.000 0.484 8 D N 2.019 122.479 120.400 0.100 0.000 3.927 8 D HA -0.225 4.415 4.640 -0.000 0.000 0.142 8 D C 1.085 177.430 176.300 0.074 0.000 0.830 8 D CA 1.734 55.790 54.000 0.093 0.000 1.091 8 D CB -0.755 40.116 40.800 0.119 0.000 0.495 8 D HN 0.693 nan 8.370 nan 0.000 0.489 9 E N 2.067 122.321 120.200 0.091 0.000 2.502 9 E HA 0.037 4.387 4.350 -0.000 0.000 0.194 9 E C 0.532 177.118 176.600 -0.023 0.000 1.062 9 E CA 0.316 56.736 56.400 0.034 0.000 0.867 9 E CB 0.012 29.734 29.700 0.037 0.000 0.888 9 E HN 0.232 nan 8.360 nan 0.000 0.510 10 V N 2.386 122.262 119.914 -0.064 0.000 2.383 10 V HA 0.246 4.366 4.120 -0.000 0.000 0.275 10 V C 0.160 176.223 176.094 -0.051 0.000 1.036 10 V CA -0.775 61.440 62.300 -0.141 0.000 0.889 10 V CB 1.004 32.607 31.823 -0.366 0.000 0.985 10 V HN 0.077 nan 8.190 nan 0.000 0.459 11 R N 4.644 125.133 120.500 -0.019 0.000 2.234 11 R HA 0.495 4.835 4.340 -0.000 0.000 0.324 11 R C -1.106 175.221 176.300 0.045 0.000 1.054 11 R CA -0.113 56.002 56.100 0.025 0.000 0.912 11 R CB 1.063 31.388 30.300 0.042 0.000 1.030 11 R HN 0.493 nan 8.270 nan 0.000 0.455 12 V N 7.289 127.241 119.914 0.064 0.000 2.347 12 V HA 0.382 4.502 4.120 -0.000 0.000 0.280 12 V C 0.153 176.336 176.094 0.147 0.000 1.021 12 V CA -0.607 61.752 62.300 0.099 0.000 0.847 12 V CB 1.173 33.046 31.823 0.084 0.000 0.990 12 V HN 0.690 nan 8.190 nan 0.000 0.444 13 I N 4.241 124.916 120.570 0.175 0.000 2.330 13 I HA 0.367 4.537 4.170 -0.000 0.000 0.289 13 I C 0.171 176.406 176.117 0.197 0.000 1.001 13 I CA 0.006 61.414 61.300 0.180 0.000 1.193 13 I CB 1.547 39.655 38.000 0.179 0.000 1.345 13 I HN 0.503 nan 8.210 nan 0.000 0.461 14 T N 7.221 121.889 114.554 0.190 0.000 2.758 14 T HA 0.475 4.825 4.350 -0.000 0.000 0.285 14 T C 0.104 174.770 174.700 -0.056 0.000 0.981 14 T CA -0.562 61.632 62.100 0.156 0.000 0.965 14 T CB 0.853 69.934 68.868 0.355 0.000 0.927 14 T HN 0.284 nan 8.240 nan 0.000 0.448 15 L N 3.189 124.340 121.223 -0.120 0.000 2.410 15 L HA 0.328 4.668 4.340 -0.000 0.000 0.273 15 L C 0.549 177.253 176.870 -0.277 0.000 1.152 15 L CA -0.078 54.638 54.840 -0.206 0.000 0.855 15 L CB 0.244 42.152 42.059 -0.251 0.000 1.129 15 L HN 0.649 nan 8.230 nan 0.000 0.463 16 D N 0.497 120.699 120.400 -0.330 0.000 2.952 16 D HA 0.047 4.687 4.640 -0.000 0.000 0.373 16 D C 0.150 176.310 176.300 -0.233 0.000 1.360 16 D CA -0.334 53.439 54.000 -0.380 0.000 0.788 16 D CB 0.180 40.489 40.800 -0.819 0.000 1.192 16 D HN 0.362 nan 8.370 nan 0.000 0.462 17 H N 0.703 119.632 119.070 -0.235 0.000 2.871 17 H HA 0.055 4.611 4.556 -0.000 0.000 0.355 17 H C -1.476 173.765 175.328 -0.144 0.000 1.092 17 H CA -0.606 55.335 56.048 -0.178 0.000 1.420 17 H CB 1.474 31.124 29.762 -0.187 0.000 1.400 17 H HN 0.081 nan 8.280 nan 0.000 0.604 18 P HA -0.152 nan 4.420 nan 0.000 0.217 18 P C 0.453 177.787 177.300 0.057 0.000 1.148 18 P CA 1.046 64.092 63.100 -0.090 0.000 0.828 18 P CB 0.152 31.759 31.700 -0.154 0.000 0.783 19 N N 0.305 119.178 118.700 0.288 0.000 2.488 19 N HA -0.005 4.735 4.740 -0.000 0.000 0.274 19 N C 1.167 176.661 175.510 -0.027 0.000 1.111 19 N CA -0.047 53.067 53.050 0.106 0.000 0.974 19 N CB 0.895 39.425 38.487 0.072 0.000 1.089 19 N HN 0.046 nan 8.380 nan 0.000 0.465 20 K N 3.196 123.508 120.400 -0.148 0.000 2.360 20 K HA -0.103 4.217 4.320 -0.000 0.000 0.201 20 K C 0.512 176.922 176.600 -0.317 0.000 1.046 20 K CA 1.286 57.423 56.287 -0.250 0.000 0.945 20 K CB -0.042 32.268 32.500 -0.318 0.000 0.750 20 K HN 0.544 nan 8.250 nan 0.000 0.464 21 H N 1.249 120.264 119.070 -0.090 0.000 2.539 21 H HA 0.133 4.689 4.556 -0.000 0.000 0.269 21 H C -0.147 175.055 175.328 -0.211 0.000 0.980 21 H CA 0.084 56.066 56.048 -0.111 0.000 1.152 21 H CB 0.078 29.783 29.762 -0.095 0.000 1.407 21 H HN 0.286 nan 8.280 nan 0.000 0.564 22 N N 0.774 119.359 118.700 -0.192 0.000 2.714 22 N HA -0.115 4.625 4.740 -0.000 0.000 0.253 22 N C -2.641 172.541 175.510 -0.546 0.000 1.024 22 N CA 0.279 53.119 53.050 -0.350 0.000 0.726 22 N CB -0.804 37.461 38.487 -0.370 0.000 0.908 22 N HN 0.370 nan 8.380 nan 0.000 0.542 23 P HA 0.051 nan 4.420 nan 0.000 0.271 23 P C 0.115 177.119 177.300 -0.494 0.000 1.216 23 P CA -0.088 62.723 63.100 -0.481 0.000 0.776 23 P CB 0.216 31.665 31.700 -0.419 0.000 0.881 24 F N 1.729 121.593 119.950 -0.143 0.000 2.651 24 F HA 0.057 4.583 4.527 -0.000 0.000 0.347 24 F C 1.690 177.469 175.800 -0.035 0.000 1.284 24 F CA 0.303 58.245 58.000 -0.097 0.000 1.175 24 F CB -0.868 38.079 39.000 -0.089 0.000 1.542 24 F HN 0.209 nan 8.300 nan 0.000 0.661 25 S N 2.445 118.228 115.700 0.139 0.000 2.624 25 S HA 0.212 4.682 4.470 -0.000 0.000 0.263 25 S C 1.708 176.399 174.600 0.152 0.000 1.287 25 S CA -0.779 57.514 58.200 0.154 0.000 0.990 25 S CB 1.036 64.362 63.200 0.211 0.000 0.950 25 S HN 0.711 nan 8.310 nan 0.000 0.561 26 R N 0.310 120.873 120.500 0.105 0.000 2.105 26 R HA -0.133 4.207 4.340 -0.000 0.000 0.239 26 R C 2.005 178.336 176.300 0.053 0.000 1.135 26 R CA 2.155 58.295 56.100 0.067 0.000 0.967 26 R CB -1.448 28.882 30.300 0.049 0.000 0.861 26 R HN 0.934 nan 8.270 nan 0.000 0.442 27 T N 0.244 114.829 114.554 0.052 0.000 2.777 27 T HA -0.158 4.192 4.350 -0.000 0.000 0.266 27 T C 1.894 176.616 174.700 0.037 0.000 1.040 27 T CA 1.025 63.140 62.100 0.024 0.000 1.141 27 T CB -0.393 68.466 68.868 -0.014 0.000 0.868 27 T HN 0.198 nan 8.240 nan 0.000 0.444 28 L N 1.549 122.826 121.223 0.090 0.000 2.017 28 L HA 0.023 4.363 4.340 -0.000 0.000 0.208 28 L C 2.514 179.464 176.870 0.133 0.000 1.073 28 L CA 1.713 56.614 54.840 0.102 0.000 0.745 28 L CB -0.818 41.318 42.059 0.128 0.000 0.894 28 L HN 0.266 nan 8.230 nan 0.000 0.432 29 E N -1.190 119.108 120.200 0.163 0.000 2.070 29 E HA -0.237 4.113 4.350 -0.000 0.000 0.197 29 E C 1.932 178.537 176.600 0.009 0.000 1.004 29 E CA 2.019 58.447 56.400 0.046 0.000 0.805 29 E CB -0.275 29.395 29.700 -0.050 0.000 0.744 29 E HN 0.534 nan 8.360 nan 0.000 0.451 30 T N 0.270 114.831 114.554 0.012 0.000 2.746 30 T HA -0.111 4.239 4.350 -0.000 0.000 0.267 30 T C 2.116 176.823 174.700 0.012 0.000 1.039 30 T CA 1.243 63.344 62.100 0.001 0.000 1.142 30 T CB -0.158 68.709 68.868 -0.002 0.000 0.866 30 T HN 0.038 nan 8.240 nan 0.000 0.444 31 S N 0.781 116.491 115.700 0.016 0.000 2.368 31 S HA -0.069 4.401 4.470 -0.000 0.000 0.225 31 S C 2.314 176.935 174.600 0.036 0.000 1.030 31 S CA 0.747 58.955 58.200 0.014 0.000 0.999 31 S CB -0.445 62.749 63.200 -0.010 0.000 0.844 31 S HN 0.261 nan 8.310 nan 0.000 0.459 32 V N 1.959 121.909 119.914 0.060 0.000 2.307 32 V HA -0.170 3.950 4.120 -0.000 0.000 0.245 32 V C 2.282 178.437 176.094 0.102 0.000 1.045 32 V CA 1.600 63.965 62.300 0.109 0.000 1.024 32 V CB -0.504 31.413 31.823 0.156 0.000 0.651 32 V HN 0.417 nan 8.190 nan 0.000 0.449 33 K N -0.265 120.172 120.400 0.060 0.000 2.057 33 K HA -0.198 4.122 4.320 -0.000 0.000 0.207 33 K C 1.910 178.531 176.600 0.034 0.000 1.049 33 K CA 1.753 58.063 56.287 0.040 0.000 0.931 33 K CB -0.321 32.177 32.500 -0.002 0.000 0.714 33 K HN 0.434 nan 8.250 nan 0.000 0.440 34 D N 0.627 121.044 120.400 0.029 0.000 2.117 34 D HA -0.118 4.522 4.640 -0.000 0.000 0.197 34 D C 1.809 178.131 176.300 0.038 0.000 0.987 34 D CA 1.280 55.296 54.000 0.026 0.000 0.829 34 D CB -0.187 40.624 40.800 0.019 0.000 0.961 34 D HN 0.198 nan 8.370 nan 0.000 0.460 35 A N 0.427 123.279 122.820 0.052 0.000 1.933 35 A HA -0.125 4.195 4.320 -0.000 0.000 0.218 35 A C 2.026 179.652 177.584 0.071 0.000 1.175 35 A CA 0.841 52.917 52.037 0.065 0.000 0.628 35 A CB -0.504 18.544 19.000 0.081 0.000 0.814 35 A HN 0.134 nan 8.150 nan 0.000 0.444 36 L N -0.483 120.787 121.223 0.079 0.000 2.046 36 L HA -0.090 4.250 4.340 -0.000 0.000 0.208 36 L C 2.934 179.829 176.870 0.041 0.000 1.077 36 L CA 1.862 56.743 54.840 0.068 0.000 0.747 36 L CB -1.360 40.741 42.059 0.069 0.000 0.896 36 L HN 0.416 nan 8.230 nan 0.000 0.432 37 A N -1.011 121.829 122.820 0.033 0.000 1.898 37 A HA -0.182 4.138 4.320 -0.000 0.000 0.216 37 A C 2.474 180.073 177.584 0.025 0.000 1.181 37 A CA 1.189 53.239 52.037 0.022 0.000 0.620 37 A CB -0.385 18.624 19.000 0.015 0.000 0.819 37 A HN 0.308 nan 8.150 nan 0.000 0.442 38 R N -0.570 119.948 120.500 0.031 0.000 2.080 38 R HA -0.144 4.196 4.340 -0.000 0.000 0.236 38 R C 2.519 178.839 176.300 0.033 0.000 1.137 38 R CA 1.381 57.499 56.100 0.031 0.000 0.943 38 R CB -0.504 29.817 30.300 0.036 0.000 0.846 38 R HN 0.509 nan 8.270 nan 0.000 0.431 39 A N 1.100 123.944 122.820 0.040 0.000 1.940 39 A HA -0.247 4.073 4.320 -0.000 0.000 0.219 39 A C 1.870 179.474 177.584 0.032 0.000 1.176 39 A CA 1.961 54.022 52.037 0.040 0.000 0.631 39 A CB -0.656 18.375 19.000 0.052 0.000 0.814 39 A HN 0.343 nan 8.150 nan 0.000 0.446 40 N N -0.307 118.411 118.700 0.031 0.000 2.270 40 N HA 0.020 4.760 4.740 -0.000 0.000 0.181 40 N C 1.492 177.018 175.510 0.027 0.000 1.016 40 N CA 1.461 54.528 53.050 0.029 0.000 0.870 40 N CB -0.242 38.260 38.487 0.024 0.000 0.979 40 N HN 0.357 nan 8.380 nan 0.000 0.431 41 A N -1.000 121.834 122.820 0.024 0.000 2.081 41 A HA 0.058 4.378 4.320 -0.000 0.000 0.214 41 A C 0.600 178.197 177.584 0.022 0.000 1.158 41 A CA 0.057 52.108 52.037 0.022 0.000 0.724 41 A CB -0.092 18.920 19.000 0.019 0.000 0.826 41 A HN 0.249 nan 8.150 nan 0.000 0.463 42 D N 0.643 121.057 120.400 0.023 0.000 2.338 42 D HA 0.103 4.743 4.640 -0.000 0.000 0.255 42 D C -0.145 176.167 176.300 0.021 0.000 1.237 42 D CA -0.114 53.900 54.000 0.022 0.000 0.883 42 D CB 0.638 41.452 40.800 0.024 0.000 1.087 42 D HN 0.104 nan 8.370 nan 0.000 0.485 43 D N 1.376 121.788 120.400 0.020 0.000 2.264 43 D HA -0.157 4.483 4.640 -0.000 0.000 0.208 43 D C 1.785 178.096 176.300 0.018 0.000 0.966 43 D CA 0.796 54.808 54.000 0.020 0.000 0.864 43 D CB 0.134 40.946 40.800 0.019 0.000 0.933 43 D HN 0.462 nan 8.370 nan 0.000 0.499 44 S N -0.447 115.263 115.700 0.017 0.000 2.561 44 S HA 0.008 4.478 4.470 -0.000 0.000 0.225 44 S C 0.743 175.352 174.600 0.014 0.000 0.977 44 S CA -0.200 58.010 58.200 0.017 0.000 0.926 44 S CB 0.126 63.337 63.200 0.018 0.000 0.769 44 S HN -0.119 nan 8.310 nan 0.000 0.533 45 V N 2.767 122.689 119.914 0.012 0.000 2.394 45 V HA 0.488 4.608 4.120 -0.000 0.000 0.282 45 V C 0.752 176.842 176.094 -0.007 0.000 1.031 45 V CA -0.748 61.554 62.300 0.005 0.000 0.881 45 V CB 1.459 33.289 31.823 0.012 0.000 0.982 45 V HN 0.334 nan 8.190 nan 0.000 0.451 46 R N 2.666 123.148 120.500 -0.029 0.000 2.404 46 R HA 0.609 4.949 4.340 -0.000 0.000 0.237 46 R C 0.173 176.407 176.300 -0.109 0.000 0.907 46 R CA 0.411 56.477 56.100 -0.056 0.000 1.063 46 R CB 1.297 31.563 30.300 -0.056 0.000 1.134 46 R HN 0.719 nan 8.270 nan 0.000 0.529 47 A N 0.265 123.027 122.820 -0.097 0.000 2.608 47 A HA 0.603 4.923 4.320 -0.000 0.000 0.292 47 A C -1.415 176.134 177.584 -0.057 0.000 1.066 47 A CA -0.516 51.452 52.037 -0.114 0.000 0.676 47 A CB 1.789 20.678 19.000 -0.185 0.000 1.277 47 A HN -0.094 nan 8.150 nan 0.000 0.413 48 V N 0.880 120.791 119.914 -0.006 0.000 2.577 48 V HA 0.603 4.723 4.120 -0.000 0.000 0.303 48 V C -0.607 175.558 176.094 0.118 0.000 1.042 48 V CA -0.610 61.728 62.300 0.064 0.000 0.872 48 V CB 1.614 33.499 31.823 0.104 0.000 0.998 48 V HN 0.788 nan 8.190 nan 0.000 0.423 49 V N 5.066 125.046 119.914 0.110 0.000 2.459 49 V HA 0.571 4.691 4.120 -0.000 0.000 0.295 49 V C -0.280 175.940 176.094 0.210 0.000 1.029 49 V CA -0.623 61.756 62.300 0.131 0.000 0.874 49 V CB 2.049 33.895 31.823 0.037 0.000 0.985 49 V HN 0.611 nan 8.190 nan 0.000 0.438 50 V N 5.091 125.152 119.914 0.245 0.000 2.459 50 V HA 0.534 4.654 4.120 -0.000 0.000 0.295 50 V C -1.138 175.157 176.094 0.336 0.000 1.029 50 V CA -0.641 61.832 62.300 0.288 0.000 0.874 50 V CB 1.651 33.719 31.823 0.408 0.000 0.985 50 V HN 0.768 nan 8.190 nan 0.000 0.438 51 Y N 2.499 122.879 120.300 0.133 0.000 2.457 51 Y HA 0.629 5.178 4.550 -0.000 0.000 0.343 51 Y C 0.921 176.859 175.900 0.063 0.000 0.994 51 Y CA -0.790 57.397 58.100 0.145 0.000 1.031 51 Y CB 2.396 40.923 38.460 0.112 0.000 1.246 51 Y HN 0.583 nan 8.280 nan 0.000 0.449 52 G N 2.038 110.680 108.800 -0.262 0.000 2.598 52 G HA2 0.370 4.330 3.960 -0.000 0.000 0.215 52 G HA3 0.370 4.330 3.960 -0.000 0.000 0.215 52 G C 0.519 175.090 174.900 -0.548 0.000 1.131 52 G CA 0.552 45.424 45.100 -0.381 0.000 0.785 52 G HN 1.587 nan 8.290 nan 0.000 0.539 53 G N -1.576 106.513 108.800 -1.185 0.000 2.629 53 G HA2 0.427 4.387 3.960 -0.000 0.000 0.686 53 G HA3 0.427 4.387 3.960 -0.000 0.000 0.686 53 G C -0.096 174.470 174.900 -0.556 0.000 1.232 53 G CA -0.390 44.264 45.100 -0.743 0.000 0.803 53 G HN 1.269 nan 8.290 nan 0.000 0.638 54 A N 0.885 123.650 122.820 -0.092 0.000 2.492 54 A HA 0.589 4.909 4.320 -0.000 0.000 0.254 54 A C 1.342 178.917 177.584 -0.016 0.000 1.091 54 A CA 1.430 53.500 52.037 0.056 0.000 0.768 54 A CB -0.106 18.968 19.000 0.124 0.000 1.028 54 A HN 1.803 nan 8.150 nan 0.000 0.498 55 E N -0.012 120.182 120.200 -0.009 0.000 3.547 55 E HA -0.169 4.181 4.350 -0.000 0.000 0.309 55 E C -0.151 176.409 176.600 -0.066 0.000 0.855 55 E CA 1.314 57.700 56.400 -0.022 0.000 1.122 55 E CB -1.541 28.150 29.700 -0.014 0.000 1.569 55 E HN 0.872 nan 8.360 nan 0.000 0.429 56 R N -0.276 120.167 120.500 -0.094 0.000 2.912 56 R HA 0.607 4.947 4.340 -0.000 0.000 0.262 56 R C -0.255 176.004 176.300 -0.068 0.000 1.057 56 R CA -0.717 55.307 56.100 -0.127 0.000 0.981 56 R CB 1.518 31.715 30.300 -0.171 0.000 1.201 56 R HN -0.128 nan 8.270 nan 0.000 0.484 57 S N 0.677 116.376 115.700 -0.002 0.000 2.616 57 S HA 0.165 4.635 4.470 -0.000 0.000 0.277 57 S C 0.417 175.036 174.600 0.032 0.000 1.234 57 S CA -0.633 57.628 58.200 0.101 0.000 1.028 57 S CB 0.711 64.101 63.200 0.316 0.000 0.988 57 S HN 0.525 nan 8.310 nan 0.000 0.522 58 F N 2.606 122.505 119.950 -0.084 0.000 2.043 58 F HA -0.052 4.475 4.527 -0.000 0.000 0.297 58 F C 1.152 176.901 175.800 -0.086 0.000 1.121 58 F CA 1.699 59.653 58.000 -0.076 0.000 1.199 58 F CB 0.086 39.044 39.000 -0.071 0.000 0.968 58 F HN 0.527 nan 8.300 nan 0.000 0.478 59 S N -1.996 113.749 115.700 0.075 0.000 2.586 59 S HA 0.511 4.981 4.470 -0.000 0.000 0.296 59 S C 0.071 174.688 174.600 0.028 0.000 1.120 59 S CA -0.417 57.706 58.200 -0.129 0.000 0.927 59 S CB 0.738 63.709 63.200 -0.381 0.000 1.114 59 S HN 0.505 nan 8.310 nan 0.000 0.453 60 A N 2.975 125.777 122.820 -0.029 0.000 2.248 60 A HA 0.541 4.861 4.320 -0.000 0.000 0.210 60 A C 1.605 179.195 177.584 0.010 0.000 1.174 60 A CA 1.423 53.438 52.037 -0.036 0.000 0.750 60 A CB -1.368 17.551 19.000 -0.136 0.000 0.780 60 A HN 2.376 nan 8.150 nan 0.000 0.478 61 G N -2.161 106.663 108.800 0.040 0.000 2.545 61 G HA2 0.275 4.235 3.960 -0.000 0.000 0.216 61 G HA3 0.275 4.235 3.960 -0.000 0.000 0.216 61 G C 0.394 175.407 174.900 0.188 0.000 1.314 61 G CA -0.297 44.937 45.100 0.223 0.000 0.906 61 G HN 1.398 nan 8.290 nan 0.000 0.563 62 G N -0.786 108.169 108.800 0.259 0.000 2.537 62 G HA2 0.487 4.447 3.960 -0.000 0.000 0.273 62 G HA3 0.487 4.447 3.960 -0.000 0.000 0.273 62 G C -0.485 174.466 174.900 0.085 0.000 1.189 62 G CA 0.629 45.856 45.100 0.212 0.000 0.881 62 G HN 0.774 nan 8.290 nan 0.000 0.535 63 D N 0.301 120.718 120.400 0.028 0.000 2.342 63 D HA 0.346 4.986 4.640 -0.000 0.000 0.260 63 D C 1.416 177.667 176.300 -0.080 0.000 1.278 63 D CA 0.308 54.283 54.000 -0.041 0.000 0.910 63 D CB 0.018 40.785 40.800 -0.056 0.000 1.079 63 D HN 0.281 nan 8.370 nan 0.000 0.496 64 F N 2.187 122.093 119.950 -0.074 0.000 2.216 64 F HA -0.183 4.343 4.527 -0.000 0.000 0.300 64 F C 2.339 178.067 175.800 -0.119 0.000 1.085 64 F CA 1.758 59.706 58.000 -0.087 0.000 1.326 64 F CB -1.655 37.307 39.000 -0.063 0.000 1.027 64 F HN 0.622 nan 8.300 nan 0.000 0.497 65 N N 0.074 118.708 118.700 -0.109 0.000 2.166 65 N HA -0.193 4.546 4.740 -0.000 0.000 0.186 65 N C 1.789 177.224 175.510 -0.125 0.000 1.019 65 N CA 1.376 54.364 53.050 -0.102 0.000 0.856 65 N CB -1.058 37.378 38.487 -0.084 0.000 0.993 65 N HN 0.757 nan 8.380 nan 0.000 0.426 66 E N -0.410 119.703 120.200 -0.145 0.000 2.208 66 E HA 0.045 4.395 4.350 -0.000 0.000 0.193 66 E C 2.498 178.920 176.600 -0.297 0.000 0.988 66 E CA 0.982 57.274 56.400 -0.180 0.000 0.828 66 E CB -0.103 29.507 29.700 -0.150 0.000 0.763 66 E HN 0.662 nan 8.360 nan 0.000 0.478 67 V N 1.467 121.149 119.914 -0.387 0.000 2.346 67 V HA -0.210 3.910 4.120 -0.000 0.000 0.244 67 V C 2.049 177.939 176.094 -0.340 0.000 1.037 67 V CA 1.788 63.740 62.300 -0.580 0.000 1.029 67 V CB -0.471 30.923 31.823 -0.714 0.000 0.663 67 V HN -0.016 nan 8.190 nan 0.000 0.454 68 K N 0.492 120.767 120.400 -0.209 0.000 2.286 68 K HA -0.220 4.100 4.320 -0.000 0.000 0.203 68 K C 1.843 178.379 176.600 -0.107 0.000 1.045 68 K CA 1.809 58.023 56.287 -0.122 0.000 0.935 68 K CB 0.001 32.453 32.500 -0.079 0.000 0.737 68 K HN 0.947 nan 8.250 nan 0.000 0.460 69 Q N 0.145 119.866 119.800 -0.132 0.000 2.194 69 Q HA 0.181 4.521 4.340 -0.000 0.000 0.214 69 Q C 0.393 176.329 176.000 -0.106 0.000 0.838 69 Q CA -0.212 55.531 55.803 -0.100 0.000 0.972 69 Q CB 0.194 28.878 28.738 -0.089 0.000 1.131 69 Q HN 0.119 nan 8.270 nan 0.000 0.498 73 S N -0.586 115.119 115.700 0.008 0.000 2.436 73 S HA -0.069 4.401 4.470 -0.000 0.000 0.228 73 S C 1.424 176.032 174.600 0.014 0.000 1.014 73 S CA 2.090 60.300 58.200 0.016 0.000 0.950 73 S CB 0.089 63.307 63.200 0.030 0.000 0.784 73 S HN 0.739 nan 8.310 nan 0.000 0.504 74 E N 1.632 121.838 120.200 0.010 0.000 2.110 74 E HA -0.101 4.249 4.350 -0.000 0.000 0.193 74 E C 1.632 178.241 176.600 0.015 0.000 0.988 74 E CA 1.439 57.845 56.400 0.011 0.000 0.804 74 E CB -0.182 29.522 29.700 0.006 0.000 0.745 74 E HN 0.482 nan 8.360 nan 0.000 0.458 75 D N -0.017 120.390 120.400 0.012 0.000 2.162 75 D HA -0.039 4.601 4.640 -0.000 0.000 0.203 75 D C 2.013 178.342 176.300 0.049 0.000 0.967 75 D CA 0.702 54.715 54.000 0.022 0.000 0.840 75 D CB -0.089 40.708 40.800 -0.005 0.000 0.972 75 D HN 0.216 nan 8.370 nan 0.000 0.482 76 I N 1.216 121.795 120.570 0.015 0.000 2.252 76 I HA -0.178 3.992 4.170 -0.000 0.000 0.245 76 I C 2.291 178.450 176.117 0.070 0.000 1.102 76 I CA 0.975 62.284 61.300 0.014 0.000 1.385 76 I CB -0.195 37.721 38.000 -0.139 0.000 1.064 76 I HN -0.098 nan 8.210 nan 0.000 0.414 77 E N 0.635 120.856 120.200 0.036 0.000 2.077 77 E HA -0.288 4.062 4.350 -0.000 0.000 0.193 77 E C 2.079 178.689 176.600 0.017 0.000 0.989 77 E CA 1.344 57.760 56.400 0.026 0.000 0.800 77 E CB -0.076 29.634 29.700 0.018 0.000 0.746 77 E HN 0.476 nan 8.360 nan 0.000 0.452 78 E N 0.037 120.259 120.200 0.038 0.000 2.110 78 E HA -0.215 4.135 4.350 -0.000 0.000 0.193 78 E C 1.771 178.404 176.600 0.055 0.000 0.988 78 E CA 1.180 57.599 56.400 0.032 0.000 0.804 78 E CB -0.132 29.592 29.700 0.041 0.000 0.745 78 E HN 0.318 nan 8.360 nan 0.000 0.458 79 W N 0.973 122.226 121.300 -0.077 0.000 2.407 79 W HA -0.065 4.595 4.660 -0.000 0.000 0.305 79 W C 1.732 178.193 176.519 -0.097 0.000 1.196 79 W CA 1.342 58.636 57.345 -0.085 0.000 1.311 79 W CB -0.366 29.045 29.460 -0.082 0.000 1.135 79 W HN 0.038 nan 8.180 nan 0.000 0.514 80 I N 0.849 121.234 120.570 -0.308 0.000 2.163 80 I HA -0.357 3.813 4.170 -0.000 0.000 0.243 80 I C 2.168 178.045 176.117 -0.400 0.000 1.085 80 I CA 1.978 62.986 61.300 -0.487 0.000 1.347 80 I CB -0.659 37.233 38.000 -0.179 0.000 1.044 80 I HN -0.094 nan 8.210 nan 0.000 0.408 81 D N 0.530 120.788 120.400 -0.237 0.000 2.123 81 D HA -0.167 4.472 4.640 -0.000 0.000 0.196 81 D C 2.351 178.496 176.300 -0.259 0.000 0.992 81 D CA 1.149 55.029 54.000 -0.199 0.000 0.833 81 D CB -0.227 40.503 40.800 -0.117 0.000 0.954 81 D HN 0.247 nan 8.370 nan 0.000 0.455 82 R N 0.234 120.565 120.500 -0.281 0.000 2.073 82 R HA -0.089 4.251 4.340 -0.000 0.000 0.234 82 R C 2.382 178.407 176.300 -0.458 0.000 1.134 82 R CA 0.779 56.704 56.100 -0.292 0.000 0.952 82 R CB -0.484 29.691 30.300 -0.208 0.000 0.850 82 R HN 0.130 nan 8.270 nan 0.000 0.433 83 V N 1.539 121.066 119.914 -0.646 0.000 2.261 83 V HA -0.251 3.869 4.120 -0.000 0.000 0.246 83 V C 2.369 177.877 176.094 -0.977 0.000 1.047 83 V CA 1.551 63.333 62.300 -0.864 0.000 1.015 83 V CB -0.403 30.868 31.823 -0.921 0.000 0.642 83 V HN 0.235 nan 8.190 nan 0.000 0.446 84 I N 0.318 120.521 120.570 -0.610 0.000 2.315 84 I HA -0.174 3.996 4.170 -0.000 0.000 0.248 84 I C 2.274 178.199 176.117 -0.320 0.000 1.117 84 I CA 1.526 62.589 61.300 -0.395 0.000 1.404 84 I CB -1.400 36.469 38.000 -0.219 0.000 1.071 84 I HN 0.343 nan 8.210 nan 0.000 0.419 85 D N 0.872 121.093 120.400 -0.299 0.000 2.117 85 D HA -0.162 4.478 4.640 -0.000 0.000 0.197 85 D C 2.391 178.569 176.300 -0.202 0.000 0.987 85 D CA 0.713 54.590 54.000 -0.206 0.000 0.829 85 D CB -0.290 40.405 40.800 -0.175 0.000 0.961 85 D HN 0.212 nan 8.370 nan 0.000 0.460 86 L N 0.078 121.112 121.223 -0.316 0.000 2.013 86 L HA -0.257 4.083 4.340 -0.000 0.000 0.212 86 L C 2.255 179.115 176.870 -0.017 0.000 1.073 86 L CA 1.601 56.292 54.840 -0.248 0.000 0.753 86 L CB -0.282 41.471 42.059 -0.510 0.000 0.890 86 L HN 0.104 nan 8.230 nan 0.000 0.432 87 Y N -0.117 120.135 120.300 -0.080 0.000 2.263 87 Y HA -0.161 4.389 4.550 -0.000 0.000 0.292 87 Y C 2.817 178.602 175.900 -0.193 0.000 1.130 87 Y CA 0.354 58.395 58.100 -0.098 0.000 1.179 87 Y CB -0.985 37.391 38.460 -0.140 0.000 0.998 87 Y HN 0.292 nan 8.280 nan 0.000 0.532 88 Q N 0.050 119.825 119.800 -0.042 0.000 2.124 88 Q HA -0.148 4.192 4.340 -0.000 0.000 0.202 88 Q C 2.559 178.509 176.000 -0.085 0.000 0.977 88 Q CA 1.368 57.113 55.803 -0.096 0.000 0.850 88 Q CB -0.696 27.988 28.738 -0.091 0.000 0.901 88 Q HN 0.498 nan 8.270 nan 0.000 0.429 89 A N 0.742 123.528 122.820 -0.056 0.000 1.948 89 A HA -0.154 4.166 4.320 -0.000 0.000 0.220 89 A C 2.445 179.991 177.584 -0.063 0.000 1.177 89 A CA 1.721 53.734 52.037 -0.039 0.000 0.636 89 A CB -0.650 18.346 19.000 -0.007 0.000 0.815 89 A HN 0.217 nan 8.150 nan 0.000 0.449 90 V N -0.065 119.787 119.914 -0.103 0.000 2.323 90 V HA -0.198 3.922 4.120 -0.000 0.000 0.244 90 V C 2.498 178.435 176.094 -0.262 0.000 1.041 90 V CA 1.740 63.879 62.300 -0.269 0.000 1.025 90 V CB -0.734 30.801 31.823 -0.479 0.000 0.656 90 V HN 0.567 nan 8.190 nan 0.000 0.451 91 L N 0.315 121.399 121.223 -0.231 0.000 2.141 91 L HA -0.105 4.234 4.340 -0.000 0.000 0.209 91 L C 1.964 178.767 176.870 -0.111 0.000 1.094 91 L CA 1.187 55.906 54.840 -0.200 0.000 0.763 91 L CB -0.582 41.319 42.059 -0.263 0.000 0.908 91 L HN 0.401 nan 8.230 nan 0.000 0.437 92 N N -0.282 118.365 118.700 -0.089 0.000 2.398 92 N HA 0.031 4.771 4.740 -0.000 0.000 0.188 92 N C 0.059 175.554 175.510 -0.024 0.000 1.122 92 N CA 0.177 53.200 53.050 -0.045 0.000 0.866 92 N CB 0.476 38.941 38.487 -0.036 0.000 0.970 92 N HN 0.047 nan 8.380 nan 0.000 0.462 93 V N 1.879 121.772 119.914 -0.036 0.000 2.439 93 V HA 0.044 4.163 4.120 -0.000 0.000 0.271 93 V C 0.995 177.115 176.094 0.043 0.000 1.040 93 V CA 0.066 62.364 62.300 -0.004 0.000 1.002 93 V CB 0.354 32.161 31.823 -0.026 0.000 1.000 93 V HN 0.182 nan 8.190 nan 0.000 0.477 94 N N 3.214 121.957 118.700 0.073 0.000 2.322 94 N HA 0.111 4.851 4.740 -0.000 0.000 0.194 94 N C 0.130 175.796 175.510 0.261 0.000 1.126 94 N CA -0.099 53.030 53.050 0.131 0.000 0.845 94 N CB 0.407 38.947 38.487 0.090 0.000 0.976 94 N HN 0.616 nan 8.380 nan 0.000 0.475 95 K N 0.927 121.442 120.400 0.193 0.000 2.139 95 K HA 0.378 4.698 4.320 -0.000 0.000 0.243 95 K C -2.689 173.998 176.600 0.145 0.000 0.983 95 K CA -2.122 54.244 56.287 0.130 0.000 0.890 95 K CB 0.767 33.279 32.500 0.021 0.000 1.090 95 K HN -0.245 nan 8.250 nan 0.000 0.445 96 P HA -0.072 nan 4.420 nan 0.000 0.262 96 P C -0.823 176.508 177.300 0.051 0.000 1.182 96 P CA 0.224 63.291 63.100 -0.054 0.000 0.761 96 P CB 0.298 31.793 31.700 -0.342 0.000 0.795 97 T N 1.489 116.132 114.554 0.148 0.000 2.824 97 T HA 0.693 5.043 4.350 -0.000 0.000 0.282 97 T C -0.480 174.449 174.700 0.383 0.000 0.993 97 T CA -0.747 61.489 62.100 0.226 0.000 0.967 97 T CB 0.688 69.600 68.868 0.074 0.000 0.960 97 T HN 0.059 nan 8.240 nan 0.000 0.441 98 I N 2.256 123.061 120.570 0.391 0.000 2.466 98 I HA 0.581 4.751 4.170 -0.000 0.000 0.289 98 I C 0.201 176.315 176.117 -0.005 0.000 1.026 98 I CA -1.166 60.256 61.300 0.204 0.000 1.078 98 I CB 1.299 39.338 38.000 0.066 0.000 1.249 98 I HN 0.977 nan 8.210 nan 0.000 0.429 99 A N 5.081 127.704 122.820 -0.328 0.000 2.274 99 A HA 0.791 5.111 4.320 -0.000 0.000 0.309 99 A C 0.108 177.561 177.584 -0.219 0.000 1.226 99 A CA -0.495 51.180 52.037 -0.603 0.000 0.853 99 A CB 0.753 19.208 19.000 -0.908 0.000 1.146 99 A HN 0.847 nan 8.150 nan 0.000 0.518 100 A N 3.129 125.945 122.820 -0.007 0.000 2.322 100 A HA 0.567 4.887 4.320 -0.000 0.000 0.327 100 A C -0.483 177.210 177.584 0.180 0.000 1.394 100 A CA -0.362 51.713 52.037 0.064 0.000 0.921 100 A CB 0.153 19.182 19.000 0.049 0.000 1.153 100 A HN 0.868 nan 8.150 nan 0.000 0.523 101 V N 3.628 123.505 119.914 -0.062 0.000 2.348 101 V HA 0.308 4.428 4.120 -0.000 0.000 0.270 101 V C -0.295 175.794 176.094 -0.009 0.000 1.037 101 V CA -0.321 61.874 62.300 -0.175 0.000 0.872 101 V CB 0.962 32.489 31.823 -0.493 0.000 1.002 101 V HN 0.880 nan 8.190 nan 0.000 0.464 102 D N 2.649 123.099 120.400 0.083 0.000 2.450 102 D HA 0.670 5.310 4.640 -0.000 0.000 0.238 102 D C 0.689 176.971 176.300 -0.029 0.000 1.020 102 D CA 0.946 54.968 54.000 0.037 0.000 1.010 102 D CB 2.362 43.235 40.800 0.121 0.000 1.342 102 D HN 0.705 nan 8.370 nan 0.000 0.530 103 G N 0.328 109.075 108.800 -0.089 0.000 2.634 103 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.309 103 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.309 103 G C -0.426 174.285 174.900 -0.315 0.000 1.265 103 G CA 0.562 45.562 45.100 -0.166 0.000 0.998 103 G HN 0.470 nan 8.290 nan 0.000 0.551 104 Y N 1.167 121.459 120.300 -0.013 0.000 2.334 104 Y HA 0.584 5.134 4.550 -0.000 0.000 0.328 104 Y C 0.837 176.672 175.900 -0.108 0.000 1.130 104 Y CA 0.124 58.175 58.100 -0.082 0.000 1.163 104 Y CB 2.073 40.490 38.460 -0.073 0.000 1.207 104 Y HN 0.897 nan 8.280 nan 0.000 0.471 105 A N 5.483 128.233 122.820 -0.117 0.000 2.431 105 A HA 0.683 5.003 4.320 -0.000 0.000 0.318 105 A C -0.931 176.676 177.584 0.037 0.000 1.330 105 A CA -0.428 51.522 52.037 -0.145 0.000 0.804 105 A CB -0.391 18.123 19.000 -0.810 0.000 1.135 105 A HN 0.747 nan 8.150 nan 0.000 0.483 106 I N 2.200 122.887 120.570 0.195 0.000 2.433 106 I HA 0.571 4.741 4.170 -0.000 0.000 0.292 106 I C 1.219 177.517 176.117 0.302 0.000 1.001 106 I CA 0.232 61.676 61.300 0.239 0.000 1.119 106 I CB 1.905 39.973 38.000 0.114 0.000 1.289 106 I HN 0.936 nan 8.210 nan 0.000 0.438 107 G N 5.541 114.544 108.800 0.339 0.000 2.634 107 G HA2 -0.389 3.571 3.960 -0.000 0.000 0.318 107 G HA3 -0.389 3.571 3.960 -0.000 0.000 0.318 107 G C 0.906 176.014 174.900 0.347 0.000 1.207 107 G CA 0.770 46.043 45.100 0.289 0.000 0.987 107 G HN 0.558 nan 8.290 nan 0.000 0.547 108 M N 1.237 121.060 119.600 0.372 0.000 2.195 108 M HA -0.049 4.431 4.480 -0.000 0.000 0.260 108 M C 2.796 179.446 176.300 0.584 0.000 1.066 108 M CA 2.199 57.779 55.300 0.466 0.000 1.089 108 M CB -0.666 32.189 32.600 0.424 0.000 1.377 108 M HN 0.642 nan 8.290 nan 0.000 0.411 109 G N -0.209 108.935 108.800 0.572 0.000 2.422 109 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.218 109 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.218 109 G C 1.262 176.574 174.900 0.687 0.000 1.146 109 G CA 0.328 45.821 45.100 0.656 0.000 0.769 109 G HN 0.348 nan 8.290 nan 0.000 0.547 110 F N 1.616 121.770 119.950 0.340 0.000 2.113 110 F HA 0.003 4.530 4.527 -0.000 0.000 0.297 110 F C 2.862 178.836 175.800 0.288 0.000 1.103 110 F CA 1.469 59.657 58.000 0.314 0.000 1.248 110 F CB -0.785 38.377 39.000 0.270 0.000 0.999 110 F HN 0.246 nan 8.300 nan 0.000 0.475 111 Q N -1.020 119.022 119.800 0.404 0.000 2.096 111 Q HA -0.237 4.103 4.340 -0.000 0.000 0.204 111 Q C 2.207 178.155 176.000 -0.087 0.000 0.982 111 Q CA 2.027 57.840 55.803 0.017 0.000 0.850 111 Q CB -0.684 27.953 28.738 -0.167 0.000 0.901 111 Q HN 0.440 nan 8.270 nan 0.000 0.422 112 F N 1.353 121.317 119.950 0.023 0.000 2.095 112 F HA -0.224 4.303 4.527 -0.000 0.000 0.298 112 F C 2.187 178.303 175.800 0.527 0.000 1.104 112 F CA 1.423 59.575 58.000 0.254 0.000 1.232 112 F CB -0.609 38.731 39.000 0.567 0.000 0.987 112 F HN 0.024 nan 8.300 nan 0.000 0.475 113 A N 0.361 123.536 122.820 0.591 0.000 1.978 113 A HA -0.163 4.157 4.320 -0.000 0.000 0.220 113 A C 2.237 180.049 177.584 0.381 0.000 1.170 113 A CA 1.744 53.999 52.037 0.363 0.000 0.636 113 A CB -1.281 17.817 19.000 0.163 0.000 0.810 113 A HN 0.499 nan 8.150 nan 0.000 0.448 114 L N -0.672 120.769 121.223 0.364 0.000 2.549 114 L HA -0.102 4.238 4.340 -0.000 0.000 0.229 114 L C 2.054 179.123 176.870 0.331 0.000 1.158 114 L CA 0.266 55.318 54.840 0.355 0.000 0.842 114 L CB -0.338 41.935 42.059 0.357 0.000 0.952 114 L HN 0.349 nan 8.230 nan 0.000 0.452 115 M N -1.156 118.536 119.600 0.155 0.000 2.506 115 M HA 0.080 4.560 4.480 -0.000 0.000 0.260 115 M C 0.428 176.665 176.300 -0.105 0.000 1.104 115 M CA 0.543 55.785 55.300 -0.097 0.000 1.112 115 M CB -0.546 31.857 32.600 -0.329 0.000 1.401 115 M HN -0.062 nan 8.290 nan 0.000 0.473 116 F N 1.421 121.370 119.950 -0.002 0.000 2.389 116 F HA 0.118 4.645 4.527 -0.000 0.000 0.337 116 F C 1.619 177.474 175.800 0.091 0.000 1.112 116 F CA -0.303 57.714 58.000 0.027 0.000 1.192 116 F CB 0.369 39.381 39.000 0.020 0.000 1.185 116 F HN 0.040 nan 8.300 nan 0.000 0.552 117 D N 0.299 120.856 120.400 0.262 0.000 2.144 117 D HA -0.119 4.521 4.640 -0.000 0.000 0.199 117 D C 0.290 176.717 176.300 0.213 0.000 0.984 117 D CA 1.574 55.711 54.000 0.228 0.000 0.834 117 D CB 0.124 41.075 40.800 0.252 0.000 0.955 117 D HN 0.538 nan 8.370 nan 0.000 0.465 118 Q N -0.676 119.255 119.800 0.218 0.000 2.421 118 Q HA 0.592 4.932 4.340 -0.000 0.000 0.280 118 Q C -0.768 175.302 176.000 0.116 0.000 1.085 118 Q CA -0.678 55.212 55.803 0.145 0.000 0.807 118 Q CB 2.951 31.751 28.738 0.104 0.000 1.405 118 Q HN -0.136 nan 8.270 nan 0.000 0.419 119 R N 1.232 121.768 120.500 0.060 0.000 2.561 119 R HA 0.606 4.946 4.340 -0.000 0.000 0.297 119 R C -0.944 175.348 176.300 -0.013 0.000 0.969 119 R CA -0.471 55.625 56.100 -0.006 0.000 0.879 119 R CB 1.549 31.849 30.300 0.001 0.000 1.178 119 R HN 0.405 nan 8.270 nan 0.000 0.445 120 L N 3.473 124.676 121.223 -0.034 0.000 2.342 120 L HA 0.691 5.031 4.340 -0.000 0.000 0.271 120 L C -0.095 176.768 176.870 -0.013 0.000 1.008 120 L CA -1.098 53.731 54.840 -0.019 0.000 0.818 120 L CB 1.664 43.711 42.059 -0.021 0.000 1.296 120 L HN 0.654 nan 8.230 nan 0.000 0.427 121 M N 0.973 120.581 119.600 0.013 0.000 2.690 121 M HA 0.870 5.350 4.480 -0.000 0.000 0.302 121 M C -0.774 175.537 176.300 0.019 0.000 1.234 121 M CA -0.616 54.704 55.300 0.032 0.000 0.853 121 M CB 2.270 34.940 32.600 0.117 0.000 1.748 121 M HN 0.579 nan 8.290 nan 0.000 0.469 122 A N 1.211 124.041 122.820 0.017 0.000 2.351 122 A HA 0.450 4.770 4.320 -0.000 0.000 0.257 122 A C 1.027 178.611 177.584 0.000 0.000 1.087 122 A CA -0.034 52.009 52.037 0.011 0.000 0.798 122 A CB 0.206 19.216 19.000 0.017 0.000 1.033 122 A HN 1.085 nan 8.150 nan 0.000 0.488 123 S N 0.058 115.757 115.700 -0.002 0.000 2.474 123 S HA -0.122 4.348 4.470 -0.000 0.000 0.235 123 S C 1.114 175.705 174.600 -0.015 0.000 0.997 123 S CA 1.540 59.737 58.200 -0.006 0.000 0.949 123 S CB -0.675 62.522 63.200 -0.005 0.000 0.766 123 S HN 1.129 nan 8.310 nan 0.000 0.517 124 T N -1.199 113.340 114.554 -0.026 0.000 3.092 124 T HA 0.686 5.036 4.350 -0.000 0.000 0.258 124 T C 0.518 175.157 174.700 -0.101 0.000 1.031 124 T CA 0.018 62.089 62.100 -0.047 0.000 0.925 124 T CB 0.146 68.993 68.868 -0.036 0.000 1.036 124 T HN 0.520 nan 8.240 nan 0.000 0.544 125 A N 1.641 124.405 122.820 -0.094 0.000 2.272 125 A HA 0.742 5.062 4.320 -0.000 0.000 0.275 125 A C -0.237 177.252 177.584 -0.158 0.000 1.096 125 A CA -0.807 51.130 52.037 -0.166 0.000 0.822 125 A CB 0.237 19.167 19.000 -0.116 0.000 1.088 125 A HN 0.515 nan 8.150 nan 0.000 0.495 126 N N -1.217 117.328 118.700 -0.259 0.000 2.287 126 N HA 0.558 5.298 4.740 -0.000 0.000 0.289 126 N C -1.695 173.747 175.510 -0.113 0.000 1.066 126 N CA -0.246 52.740 53.050 -0.108 0.000 0.841 126 N CB 1.448 39.870 38.487 -0.108 0.000 1.599 126 N HN 0.438 nan 8.380 nan 0.000 0.476 127 F N 1.052 120.906 119.950 -0.160 0.000 2.404 127 F HA 0.648 5.175 4.527 -0.000 0.000 0.339 127 F C 0.047 175.808 175.800 -0.065 0.000 1.105 127 F CA -0.623 57.188 58.000 -0.316 0.000 1.087 127 F CB 1.213 39.730 39.000 -0.806 0.000 1.143 127 F HN 0.046 nan 8.300 nan 0.000 0.491 128 V N 3.700 123.767 119.914 0.256 0.000 2.888 128 V HA 0.430 4.550 4.120 -0.000 0.000 0.309 128 V C -0.677 175.743 176.094 0.542 0.000 1.114 128 V CA -0.807 61.710 62.300 0.362 0.000 0.940 128 V CB 2.038 34.011 31.823 0.250 0.000 1.021 128 V HN 0.661 nan 8.190 nan 0.000 0.426 129 M N 6.208 126.049 119.600 0.402 0.000 2.746 129 M HA 0.446 4.926 4.480 -0.000 0.000 0.209 129 M C -2.286 174.087 176.300 0.123 0.000 1.077 129 M CA -1.674 53.752 55.300 0.209 0.000 0.695 129 M CB 1.570 34.155 32.600 -0.025 0.000 1.416 129 M HN 0.421 nan 8.290 nan 0.000 0.459 130 P HA 0.162 nan 4.420 nan 0.000 0.261 130 P C 0.353 177.686 177.300 0.054 0.000 1.352 130 P CA 0.317 63.459 63.100 0.071 0.000 0.891 130 P CB 0.413 32.192 31.700 0.133 0.000 1.383 131 E N 0.674 120.944 120.200 0.116 0.000 2.086 131 E HA -0.188 4.162 4.350 -0.000 0.000 0.205 131 E C 1.957 178.608 176.600 0.085 0.000 1.027 131 E CA 1.533 58.014 56.400 0.135 0.000 0.830 131 E CB -0.973 28.803 29.700 0.127 0.000 0.751 131 E HN 0.255 nan 8.360 nan 0.000 0.456 132 L N 0.390 121.642 121.223 0.049 0.000 2.093 132 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 132 L C 2.505 179.370 176.870 -0.008 0.000 1.085 132 L CA 1.176 56.044 54.840 0.047 0.000 0.755 132 L CB -0.400 41.711 42.059 0.086 0.000 0.904 132 L HN 0.110 nan 8.230 nan 0.000 0.435 133 K N -0.026 120.311 120.400 -0.105 0.000 2.152 133 K HA -0.196 4.124 4.320 -0.000 0.000 0.206 133 K C 1.355 177.809 176.600 -0.244 0.000 1.048 133 K CA 1.509 57.661 56.287 -0.226 0.000 0.933 133 K CB -0.034 32.232 32.500 -0.391 0.000 0.721 133 K HN 0.489 nan 8.250 nan 0.000 0.447 134 H N -1.786 117.302 119.070 0.031 0.000 2.549 134 H HA 0.198 4.754 4.556 -0.000 0.000 0.279 134 H C 0.581 175.919 175.328 0.017 0.000 1.018 134 H CA 0.105 56.164 56.048 0.018 0.000 1.175 134 H CB 1.032 30.802 29.762 0.013 0.000 1.485 134 H HN 0.464 nan 8.280 nan 0.000 0.543 135 G N 1.354 110.214 108.800 0.101 0.000 2.176 135 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.252 135 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.252 135 G C -0.246 174.700 174.900 0.076 0.000 1.024 135 G CA -0.036 45.108 45.100 0.073 0.000 0.755 135 G HN 0.201 nan 8.290 nan 0.000 0.507 136 I N 1.072 121.701 120.570 0.098 0.000 2.377 136 I HA 0.523 4.693 4.170 -0.000 0.000 0.293 136 I C 1.296 177.486 176.117 0.121 0.000 0.987 136 I CA -0.855 60.507 61.300 0.102 0.000 1.185 136 I CB 0.861 38.933 38.000 0.121 0.000 1.341 136 I HN 0.163 nan 8.210 nan 0.000 0.455 137 G N 3.803 112.689 108.800 0.143 0.000 2.414 137 G HA2 0.111 4.071 3.960 -0.000 0.000 0.236 137 G HA3 0.111 4.071 3.960 -0.000 0.000 0.236 137 G C 0.338 175.335 174.900 0.161 0.000 1.293 137 G CA -0.161 45.033 45.100 0.157 0.000 0.869 137 G HN 0.808 nan 8.290 nan 0.000 0.556 138 C N 2.200 121.571 119.300 0.118 0.000 2.849 138 C HA 0.370 4.830 4.460 -0.000 0.000 0.271 138 C C 2.382 177.408 174.990 0.059 0.000 1.519 138 C CA 0.104 59.173 59.018 0.085 0.000 1.783 138 C CB -1.473 26.288 27.740 0.036 0.000 2.869 138 C HN 0.888 nan 8.230 nan 0.000 0.527 139 S N -0.158 115.595 115.700 0.088 0.000 2.402 139 S HA -0.103 4.367 4.470 -0.000 0.000 0.229 139 S C 1.571 176.208 174.600 0.061 0.000 1.021 139 S CA 1.739 59.981 58.200 0.069 0.000 0.974 139 S CB -0.420 62.830 63.200 0.083 0.000 0.800 139 S HN 0.425 nan 8.310 nan 0.000 0.484 140 V N 2.271 122.230 119.914 0.076 0.000 2.323 140 V HA 0.028 4.148 4.120 -0.000 0.000 0.244 140 V C 2.967 179.098 176.094 0.061 0.000 1.041 140 V CA 1.777 64.122 62.300 0.075 0.000 1.025 140 V CB -1.644 30.221 31.823 0.071 0.000 0.656 140 V HN 0.632 nan 8.190 nan 0.000 0.451 141 G N -0.390 108.432 108.800 0.036 0.000 2.432 141 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.219 141 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.219 141 G C 1.745 176.583 174.900 -0.103 0.000 1.135 141 G CA 1.098 46.168 45.100 -0.050 0.000 0.767 141 G HN 0.596 nan 8.290 nan 0.000 0.550 142 A N 1.260 124.033 122.820 -0.078 0.000 1.877 142 A HA 0.278 4.598 4.320 -0.000 0.000 0.216 142 A C 2.845 180.410 177.584 -0.032 0.000 1.186 142 A CA 2.247 54.222 52.037 -0.104 0.000 0.620 142 A CB -0.880 18.063 19.000 -0.095 0.000 0.822 142 A HN 0.777 nan 8.150 nan 0.000 0.443 143 A N -0.036 122.800 122.820 0.026 0.000 1.908 143 A HA -0.115 4.204 4.320 -0.000 0.000 0.218 143 A C 2.145 179.791 177.584 0.103 0.000 1.181 143 A CA 1.646 53.729 52.037 0.076 0.000 0.627 143 A CB -0.640 18.410 19.000 0.083 0.000 0.818 143 A HN 0.512 nan 8.150 nan 0.000 0.445 144 I N -1.210 119.415 120.570 0.092 0.000 2.163 144 I HA -0.201 3.969 4.170 -0.000 0.000 0.240 144 I C 2.390 178.570 176.117 0.105 0.000 1.081 144 I CA 1.027 62.418 61.300 0.152 0.000 1.353 144 I CB -0.280 37.792 38.000 0.121 0.000 1.054 144 I HN 0.304 nan 8.210 nan 0.000 0.407 145 L N 1.135 122.354 121.223 -0.007 0.000 2.093 145 L HA -0.034 4.306 4.340 -0.000 0.000 0.208 145 L C 2.365 179.240 176.870 0.009 0.000 1.085 145 L CA 1.913 56.726 54.840 -0.046 0.000 0.755 145 L CB -1.310 40.609 42.059 -0.233 0.000 0.904 145 L HN 0.195 nan 8.230 nan 0.000 0.435 146 G N -1.417 107.387 108.800 0.007 0.000 2.422 146 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.218 146 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.218 146 G C 1.619 176.553 174.900 0.058 0.000 1.146 146 G CA 0.877 46.008 45.100 0.050 0.000 0.769 146 G HN 0.434 nan 8.290 nan 0.000 0.547 147 F N 2.481 122.379 119.950 -0.086 0.000 2.113 147 F HA -0.107 4.420 4.527 -0.000 0.000 0.297 147 F C 3.053 178.697 175.800 -0.259 0.000 1.103 147 F CA 2.381 60.264 58.000 -0.194 0.000 1.248 147 F CB -0.394 38.410 39.000 -0.328 0.000 0.999 147 F HN 0.220 nan 8.300 nan 0.000 0.475 148 T N -3.051 111.463 114.554 -0.067 0.000 2.851 148 T HA -0.124 4.226 4.350 -0.000 0.000 0.262 148 T C 1.192 175.731 174.700 -0.269 0.000 1.043 148 T CA 1.817 63.845 62.100 -0.120 0.000 1.140 148 T CB -0.532 68.471 68.868 0.225 0.000 0.872 148 T HN 0.431 nan 8.240 nan 0.000 0.446 149 H N 0.642 119.643 119.070 -0.114 0.000 3.078 149 H HA 0.552 5.108 4.556 -0.000 0.000 0.263 149 H C 1.050 176.335 175.328 -0.071 0.000 1.177 149 H CA 0.022 56.020 56.048 -0.084 0.000 1.128 149 H CB 0.737 30.458 29.762 -0.068 0.000 1.623 149 H HN 0.768 nan 8.280 nan 0.000 0.592 150 G N 0.114 108.914 108.800 -0.000 0.000 2.781 150 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.683 150 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.683 150 G C 0.346 175.298 174.900 0.086 0.000 1.390 150 G CA -0.131 44.986 45.100 0.028 0.000 0.850 150 G HN 0.236 nan 8.290 nan 0.000 0.557 151 F N 1.583 121.513 119.950 -0.033 0.000 2.113 151 F HA -0.018 4.509 4.527 -0.000 0.000 0.297 151 F C 2.959 178.744 175.800 -0.024 0.000 1.103 151 F CA 2.945 60.928 58.000 -0.028 0.000 1.248 151 F CB -0.316 38.675 39.000 -0.015 0.000 0.999 151 F HN 0.895 nan 8.300 nan 0.000 0.475 152 S N -1.450 114.321 115.700 0.117 0.000 2.387 152 S HA -0.157 4.313 4.470 -0.000 0.000 0.226 152 S C 1.947 176.519 174.600 -0.047 0.000 1.026 152 S CA 1.551 59.764 58.200 0.023 0.000 0.972 152 S CB -1.105 62.176 63.200 0.135 0.000 0.814 152 S HN 0.413 nan 8.310 nan 0.000 0.477 153 T N 2.858 117.404 114.554 -0.014 0.000 2.777 153 T HA 0.003 4.353 4.350 -0.000 0.000 0.266 153 T C 1.817 176.393 174.700 -0.206 0.000 1.040 153 T CA 1.503 63.576 62.100 -0.045 0.000 1.141 153 T CB -0.420 68.462 68.868 0.022 0.000 0.868 153 T HN 0.380 nan 8.240 nan 0.000 0.444 154 M N 1.314 120.776 119.600 -0.229 0.000 2.080 154 M HA -0.157 4.323 4.480 -0.000 0.000 0.260 154 M C 2.179 178.216 176.300 -0.439 0.000 1.068 154 M CA 1.758 56.864 55.300 -0.324 0.000 1.109 154 M CB -0.749 31.682 32.600 -0.283 0.000 1.342 154 M HN 0.281 nan 8.290 nan 0.000 0.405 155 Q N -0.096 119.389 119.800 -0.524 0.000 2.077 155 Q HA -0.264 4.075 4.340 -0.000 0.000 0.206 155 Q C 2.011 177.802 176.000 -0.349 0.000 0.989 155 Q CA 2.320 57.763 55.803 -0.600 0.000 0.853 155 Q CB -0.315 28.177 28.738 -0.410 0.000 0.907 155 Q HN 0.664 nan 8.270 nan 0.000 0.418 156 E N 0.515 120.619 120.200 -0.160 0.000 2.058 156 E HA -0.204 4.146 4.350 -0.000 0.000 0.194 156 E C 1.922 178.492 176.600 -0.050 0.000 0.997 156 E CA 0.979 57.369 56.400 -0.017 0.000 0.801 156 E CB -0.042 29.701 29.700 0.071 0.000 0.746 156 E HN 0.326 nan 8.360 nan 0.000 0.450 157 I N 1.288 121.751 120.570 -0.179 0.000 2.163 157 I HA -0.240 3.930 4.170 -0.000 0.000 0.240 157 I C 2.644 178.683 176.117 -0.131 0.000 1.081 157 I CA 1.144 62.342 61.300 -0.169 0.000 1.353 157 I CB -0.340 37.480 38.000 -0.301 0.000 1.054 157 I HN 0.318 nan 8.210 nan 0.000 0.407 158 I N -2.147 118.269 120.570 -0.257 0.000 2.546 158 I HA -0.234 3.936 4.170 -0.000 0.000 0.255 158 I C 2.052 178.108 176.117 -0.101 0.000 1.163 158 I CA 1.545 62.703 61.300 -0.237 0.000 1.457 158 I CB -0.446 37.332 38.000 -0.369 0.000 1.092 158 I HN 0.088 nan 8.210 nan 0.000 0.434 159 Y N 1.369 121.636 120.300 -0.054 0.000 2.503 159 Y HA 0.166 4.716 4.550 -0.000 0.000 0.278 159 Y C 2.485 178.373 175.900 -0.019 0.000 1.111 159 Y CA 0.358 58.435 58.100 -0.037 0.000 1.270 159 Y CB -0.486 37.949 38.460 -0.042 0.000 1.063 159 Y HN 0.302 nan 8.280 nan 0.000 0.548 160 Q N -1.710 118.171 119.800 0.135 0.000 2.250 160 Q HA 0.027 4.367 4.340 -0.000 0.000 0.200 160 Q C 0.765 176.807 176.000 0.069 0.000 0.941 160 Q CA 0.869 56.730 55.803 0.096 0.000 0.872 160 Q CB 0.171 28.968 28.738 0.098 0.000 0.965 160 Q HN 0.344 nan 8.270 nan 0.000 0.480 161 C N 2.331 121.668 119.300 0.061 0.000 4.235 161 C HA -0.168 4.292 4.460 -0.000 0.000 0.301 161 C C 0.131 175.162 174.990 0.068 0.000 1.409 161 C CA 0.266 59.313 59.018 0.049 0.000 2.024 161 C CB -2.693 25.043 27.740 -0.007 0.000 1.286 161 C HN 0.493 nan 8.230 nan 0.000 0.746 162 Q N -0.040 119.820 119.800 0.101 0.000 2.214 162 Q HA 0.496 4.836 4.340 -0.000 0.000 0.251 162 Q C 0.387 176.475 176.000 0.148 0.000 0.936 162 Q CA -0.141 55.730 55.803 0.113 0.000 0.894 162 Q CB 1.331 30.138 28.738 0.115 0.000 1.252 162 Q HN 0.470 nan 8.270 nan 0.000 0.448 163 S N 1.713 117.499 115.700 0.143 0.000 2.488 163 S HA 0.226 4.696 4.470 -0.000 0.000 0.278 163 S C -0.476 174.216 174.600 0.153 0.000 1.259 163 S CA -0.477 57.825 58.200 0.170 0.000 1.061 163 S CB -0.093 63.212 63.200 0.175 0.000 0.910 163 S HN 0.349 nan 8.310 nan 0.000 0.491 164 L N 5.790 127.116 121.223 0.170 0.000 2.259 164 L HA 0.349 4.689 4.340 -0.000 0.000 0.288 164 L C 0.340 177.281 176.870 0.118 0.000 1.051 164 L CA -1.003 53.930 54.840 0.156 0.000 0.824 164 L CB 0.532 42.697 42.059 0.177 0.000 1.206 164 L HN 0.652 nan 8.230 nan 0.000 0.429 165 D N 2.498 122.944 120.400 0.076 0.000 2.414 165 D HA 0.191 4.831 4.640 -0.000 0.000 0.251 165 D C 1.135 177.454 176.300 0.032 0.000 1.252 165 D CA -0.143 53.883 54.000 0.043 0.000 0.999 165 D CB 0.959 41.772 40.800 0.023 0.000 1.093 165 D HN 0.363 nan 8.370 nan 0.000 0.515 166 A N -0.119 122.711 122.820 0.015 0.000 1.865 166 A HA -0.082 4.238 4.320 -0.000 0.000 0.217 166 A C -0.330 177.245 177.584 -0.015 0.000 1.191 166 A CA 1.805 53.845 52.037 0.005 0.000 0.623 166 A CB -1.905 17.095 19.000 0.000 0.000 0.826 166 A HN 0.596 nan 8.150 nan 0.000 0.444 167 P HA -0.151 nan 4.420 nan 0.000 0.216 167 P C 1.639 178.904 177.300 -0.058 0.000 1.150 167 P CA 1.550 64.630 63.100 -0.034 0.000 0.837 167 P CB -0.055 31.628 31.700 -0.030 0.000 0.786 168 R N -0.621 119.850 120.500 -0.048 0.000 2.092 168 R HA -0.063 4.277 4.340 -0.000 0.000 0.231 168 R C 1.977 178.245 176.300 -0.054 0.000 1.119 168 R CA 1.562 57.611 56.100 -0.085 0.000 0.970 168 R CB -1.342 28.954 30.300 -0.007 0.000 0.864 168 R HN 0.138 nan 8.270 nan 0.000 0.440 169 C N -1.009 118.282 119.300 -0.015 0.000 2.440 169 C HA 0.024 4.484 4.460 -0.000 0.000 0.278 169 C C 2.531 177.486 174.990 -0.058 0.000 1.295 169 C CA 0.435 59.414 59.018 -0.066 0.000 1.738 169 C CB -0.652 26.955 27.740 -0.221 0.000 1.987 169 C HN 0.306 nan 8.230 nan 0.000 0.492 170 V N 1.379 121.259 119.914 -0.056 0.000 2.295 170 V HA -0.248 3.872 4.120 -0.000 0.000 0.246 170 V C 2.223 178.293 176.094 -0.040 0.000 1.049 170 V CA 2.638 64.914 62.300 -0.041 0.000 1.024 170 V CB -0.804 30.996 31.823 -0.038 0.000 0.648 170 V HN 0.558 nan 8.190 nan 0.000 0.447 171 D N -1.065 119.280 120.400 -0.091 0.000 2.149 171 D HA -0.245 4.395 4.640 -0.000 0.000 0.198 171 D C 1.850 178.077 176.300 -0.121 0.000 0.990 171 D CA 1.572 55.485 54.000 -0.145 0.000 0.839 171 D CB -0.162 40.487 40.800 -0.251 0.000 0.948 171 D HN 0.527 nan 8.370 nan 0.000 0.460 172 Y N 0.054 120.339 120.300 -0.025 0.000 2.561 172 Y HA 0.224 4.774 4.550 -0.000 0.000 0.291 172 Y C 1.129 177.064 175.900 0.058 0.000 1.141 172 Y CA 0.689 58.787 58.100 -0.004 0.000 1.303 172 Y CB -0.099 38.324 38.460 -0.063 0.000 1.015 172 Y HN -0.053 nan 8.280 nan 0.000 0.547 173 R N -0.153 120.443 120.500 0.161 0.000 3.531 173 R HA -0.219 4.121 4.340 -0.000 0.000 0.280 173 R C 0.178 176.605 176.300 0.211 0.000 1.130 173 R CA 0.136 56.318 56.100 0.137 0.000 0.757 173 R CB -1.609 28.762 30.300 0.118 0.000 1.218 173 R HN 0.409 nan 8.270 nan 0.000 0.454 174 L N -0.290 120.958 121.223 0.042 0.000 2.341 174 L HA 0.075 4.415 4.340 -0.000 0.000 0.214 174 L C 1.022 177.789 176.870 -0.173 0.000 1.115 174 L CA 0.870 55.625 54.840 -0.142 0.000 0.820 174 L CB 0.359 42.090 42.059 -0.546 0.000 0.944 174 L HN 0.247 nan 8.230 nan 0.000 0.452 175 V N -5.398 114.440 119.914 -0.126 0.000 3.078 175 V HA 0.429 4.549 4.120 -0.000 0.000 0.311 175 V C -0.106 175.976 176.094 -0.020 0.000 1.138 175 V CA -0.836 61.412 62.300 -0.087 0.000 1.007 175 V CB 1.899 33.654 31.823 -0.114 0.000 1.045 175 V HN -0.069 nan 8.190 nan 0.000 0.432 176 N N 0.227 118.927 118.700 -0.001 0.000 2.402 176 N HA 0.225 4.965 4.740 -0.000 0.000 0.174 176 N C 0.166 175.680 175.510 0.006 0.000 1.027 176 N CA 0.545 53.603 53.050 0.013 0.000 0.891 176 N CB 0.234 38.738 38.487 0.028 0.000 1.016 176 N HN 0.803 nan 8.380 nan 0.000 0.439 177 Q N -0.288 119.511 119.800 -0.002 0.000 2.391 177 Q HA 0.497 4.837 4.340 -0.000 0.000 0.279 177 Q C -1.756 174.240 176.000 -0.007 0.000 1.028 177 Q CA -0.644 55.157 55.803 -0.003 0.000 0.836 177 Q CB 3.310 32.046 28.738 -0.002 0.000 1.414 177 Q HN -0.170 nan 8.270 nan 0.000 0.397 178 V N 2.204 122.114 119.914 -0.006 0.000 2.487 178 V HA 0.684 4.804 4.120 -0.000 0.000 0.298 178 V C -0.282 175.810 176.094 -0.004 0.000 1.028 178 V CA -0.568 61.730 62.300 -0.004 0.000 0.860 178 V CB 1.559 33.378 31.823 -0.006 0.000 0.991 178 V HN 0.616 nan 8.190 nan 0.000 0.427 179 V N 1.118 121.030 119.914 -0.003 0.000 3.167 179 V HA 0.723 4.843 4.120 -0.000 0.000 0.310 179 V C -0.510 175.584 176.094 -0.000 0.000 1.207 179 V CA -1.047 61.251 62.300 -0.004 0.000 1.059 179 V CB 2.132 33.950 31.823 -0.008 0.000 1.079 179 V HN 0.651 nan 8.190 nan 0.000 0.446 180 E N 0.595 120.795 120.200 0.000 0.000 2.383 180 E HA 0.282 4.632 4.350 -0.000 0.000 0.264 180 E C 1.238 177.844 176.600 0.011 0.000 1.050 180 E CA 0.333 56.735 56.400 0.004 0.000 0.896 180 E CB 1.446 31.149 29.700 0.004 0.000 0.982 180 E HN 0.750 nan 8.360 nan 0.000 0.424 181 S N 1.634 117.347 115.700 0.021 0.000 2.380 181 S HA -0.219 4.251 4.470 -0.000 0.000 0.229 181 S C 1.839 176.466 174.600 0.045 0.000 1.043 181 S CA 1.989 60.216 58.200 0.044 0.000 1.038 181 S CB -0.199 63.029 63.200 0.047 0.000 0.872 181 S HN 0.654 nan 8.310 nan 0.000 0.456 182 S N 1.168 116.885 115.700 0.029 0.000 2.474 182 S HA 0.201 4.671 4.470 -0.000 0.000 0.235 182 S C 1.558 176.160 174.600 0.003 0.000 0.997 182 S CA 0.639 58.853 58.200 0.023 0.000 0.949 182 S CB -0.197 63.013 63.200 0.017 0.000 0.766 182 S HN 0.531 nan 8.310 nan 0.000 0.517 183 A N 0.538 123.355 122.820 -0.005 0.000 2.303 183 A HA 0.507 4.827 4.320 -0.000 0.000 0.217 183 A C 1.755 179.313 177.584 -0.042 0.000 1.205 183 A CA 0.020 52.045 52.037 -0.020 0.000 0.875 183 A CB -0.358 18.634 19.000 -0.013 0.000 0.910 183 A HN 0.415 nan 8.150 nan 0.000 0.501 184 L N -0.402 120.794 121.223 -0.046 0.000 1.994 184 L HA -0.099 4.241 4.340 -0.000 0.000 0.208 184 L C 2.132 178.902 176.870 -0.166 0.000 1.071 184 L CA 2.128 56.925 54.840 -0.073 0.000 0.745 184 L CB -0.569 41.475 42.059 -0.024 0.000 0.892 184 L HN 0.335 nan 8.230 nan 0.000 0.431 185 L N -0.457 120.589 121.223 -0.294 0.000 2.046 185 L HA -0.186 4.154 4.340 -0.000 0.000 0.208 185 L C 2.094 178.839 176.870 -0.208 0.000 1.077 185 L CA 1.851 56.432 54.840 -0.431 0.000 0.747 185 L CB -0.983 40.693 42.059 -0.639 0.000 0.896 185 L HN 0.325 nan 8.230 nan 0.000 0.432 186 D N -0.347 119.976 120.400 -0.128 0.000 2.144 186 D HA -0.132 4.508 4.640 -0.000 0.000 0.199 186 D C 2.167 178.441 176.300 -0.044 0.000 0.984 186 D CA 1.421 55.383 54.000 -0.062 0.000 0.834 186 D CB -0.008 40.770 40.800 -0.037 0.000 0.955 186 D HN 0.492 nan 8.370 nan 0.000 0.465 187 A N 0.822 123.610 122.820 -0.052 0.000 1.930 187 A HA -0.016 4.304 4.320 -0.000 0.000 0.217 187 A C 2.286 179.846 177.584 -0.039 0.000 1.175 187 A CA 2.012 54.028 52.037 -0.034 0.000 0.627 187 A CB -0.521 18.460 19.000 -0.030 0.000 0.815 187 A HN 0.233 nan 8.150 nan 0.000 0.443 188 A N -0.064 122.715 122.820 -0.068 0.000 1.898 188 A HA -0.020 4.300 4.320 -0.000 0.000 0.216 188 A C 2.103 179.645 177.584 -0.070 0.000 1.181 188 A CA 1.380 53.377 52.037 -0.067 0.000 0.620 188 A CB -0.554 18.390 19.000 -0.093 0.000 0.819 188 A HN 0.472 nan 8.150 nan 0.000 0.442 189 I N -0.350 120.173 120.570 -0.079 0.000 2.226 189 I HA -0.237 3.933 4.170 -0.000 0.000 0.245 189 I C 2.599 178.689 176.117 -0.044 0.000 1.100 189 I CA 1.719 62.961 61.300 -0.096 0.000 1.374 189 I CB -0.640 37.329 38.000 -0.051 0.000 1.057 189 I HN 0.264 nan 8.210 nan 0.000 0.413 190 T N 0.341 114.921 114.554 0.044 0.000 2.635 190 T HA -0.221 4.129 4.350 -0.000 0.000 0.267 190 T C 1.869 176.591 174.700 0.037 0.000 1.040 190 T CA 1.292 63.446 62.100 0.090 0.000 1.156 190 T CB -0.225 68.666 68.868 0.039 0.000 0.863 190 T HN 0.314 nan 8.240 nan 0.000 0.430 191 Q N 0.882 120.675 119.800 -0.012 0.000 2.170 191 Q HA 0.076 4.416 4.340 -0.000 0.000 0.203 191 Q C 2.617 178.566 176.000 -0.085 0.000 0.976 191 Q CA 1.404 57.187 55.803 -0.034 0.000 0.858 191 Q CB -0.860 27.866 28.738 -0.020 0.000 0.907 191 Q HN 0.605 nan 8.270 nan 0.000 0.433 192 A N 0.910 123.660 122.820 -0.116 0.000 1.930 192 A HA -0.197 4.123 4.320 -0.000 0.000 0.217 192 A C 1.877 179.317 177.584 -0.240 0.000 1.175 192 A CA 1.270 53.194 52.037 -0.188 0.000 0.627 192 A CB -0.601 18.274 19.000 -0.208 0.000 0.815 192 A HN 0.329 nan 8.150 nan 0.000 0.443 193 H N -0.663 118.341 119.070 -0.111 0.000 2.357 193 H HA -0.069 4.487 4.556 -0.000 0.000 0.301 193 H C 2.353 177.582 175.328 -0.165 0.000 1.082 193 H CA 1.704 57.684 56.048 -0.115 0.000 1.342 193 H CB -0.490 29.227 29.762 -0.075 0.000 1.389 193 H HN 0.273 nan 8.280 nan 0.000 0.511 194 V N 1.186 121.070 119.914 -0.051 0.000 2.287 194 V HA -0.285 3.835 4.120 -0.000 0.000 0.248 194 V C 2.646 178.443 176.094 -0.495 0.000 1.053 194 V CA 1.787 63.992 62.300 -0.158 0.000 1.027 194 V CB -0.468 31.302 31.823 -0.090 0.000 0.646 194 V HN 0.343 nan 8.190 nan 0.000 0.447 195 M N -0.618 118.630 119.600 -0.587 0.000 2.254 195 M HA -0.049 4.431 4.480 -0.000 0.000 0.265 195 M C 2.296 178.128 176.300 -0.780 0.000 1.066 195 M CA 1.610 56.316 55.300 -0.989 0.000 1.123 195 M CB -0.479 31.796 32.600 -0.542 0.000 1.388 195 M HN 0.395 nan 8.290 nan 0.000 0.425 196 A N 0.433 122.987 122.820 -0.443 0.000 2.019 196 A HA -0.138 4.182 4.320 -0.000 0.000 0.219 196 A C 2.215 179.693 177.584 -0.177 0.000 1.164 196 A CA 1.966 53.834 52.037 -0.282 0.000 0.644 196 A CB -0.742 18.162 19.000 -0.161 0.000 0.805 196 A HN 0.589 nan 8.150 nan 0.000 0.449 197 S N -1.605 113.991 115.700 -0.173 0.000 2.527 197 S HA 0.063 4.533 4.470 -0.000 0.000 0.222 197 S C 0.252 174.918 174.600 0.109 0.000 0.985 197 S CA -0.295 57.889 58.200 -0.027 0.000 0.921 197 S CB -0.471 62.729 63.200 -0.001 0.000 0.772 197 S HN 0.362 nan 8.310 nan 0.000 0.529 198 Y N 3.457 123.738 120.300 -0.031 0.000 2.544 198 Y HA 0.379 4.929 4.550 -0.000 0.000 0.330 198 Y C -2.290 173.626 175.900 0.027 0.000 1.136 198 Y CA -3.274 54.835 58.100 0.014 0.000 1.417 198 Y CB -1.031 37.459 38.460 0.050 0.000 1.229 198 Y HN 0.125 nan 8.280 nan 0.000 0.532 199 P HA -0.058 nan 4.420 nan 0.000 0.259 199 P C 0.248 177.653 177.300 0.174 0.000 1.163 199 P CA 0.671 63.856 63.100 0.141 0.000 0.760 199 P CB 0.732 32.493 31.700 0.102 0.000 0.762 200 A N 3.731 126.631 122.820 0.134 0.000 1.898 200 A HA -0.170 4.150 4.320 -0.000 0.000 0.216 200 A C 2.215 179.909 177.584 0.185 0.000 1.181 200 A CA 2.015 54.147 52.037 0.158 0.000 0.620 200 A CB -1.402 17.655 19.000 0.096 0.000 0.819 200 A HN 0.585 nan 8.150 nan 0.000 0.442 201 S N 0.482 116.257 115.700 0.125 0.000 2.356 201 S HA -0.037 4.433 4.470 -0.000 0.000 0.223 201 S C 2.152 176.809 174.600 0.096 0.000 1.032 201 S CA 1.478 59.736 58.200 0.096 0.000 1.005 201 S CB -0.870 62.368 63.200 0.064 0.000 0.867 201 S HN 0.928 nan 8.310 nan 0.000 0.449 202 A N 1.038 123.918 122.820 0.101 0.000 1.902 202 A HA 0.074 4.394 4.320 -0.000 0.000 0.217 202 A C 1.998 179.635 177.584 0.089 0.000 1.181 202 A CA 1.441 53.522 52.037 0.073 0.000 0.623 202 A CB -1.098 17.938 19.000 0.060 0.000 0.818 202 A HN 0.566 nan 8.150 nan 0.000 0.443 203 F N 0.580 120.564 119.950 0.058 0.000 2.075 203 F HA -0.151 4.376 4.527 -0.000 0.000 0.297 203 F C 2.020 177.856 175.800 0.061 0.000 1.113 203 F CA 1.792 59.842 58.000 0.083 0.000 1.218 203 F CB -0.231 38.852 39.000 0.139 0.000 0.984 203 F HN 0.176 nan 8.300 nan 0.000 0.472 204 I N 0.414 121.102 120.570 0.198 0.000 2.163 204 I HA -0.380 3.790 4.170 -0.000 0.000 0.243 204 I C 2.085 178.184 176.117 -0.030 0.000 1.085 204 I CA 1.497 62.859 61.300 0.105 0.000 1.347 204 I CB -0.638 37.445 38.000 0.140 0.000 1.044 204 I HN 0.210 nan 8.210 nan 0.000 0.408 205 N N 0.278 118.968 118.700 -0.017 0.000 2.166 205 N HA -0.127 4.613 4.740 -0.000 0.000 0.186 205 N C 1.840 177.300 175.510 -0.083 0.000 1.019 205 N CA 1.758 54.787 53.050 -0.035 0.000 0.856 205 N CB -0.559 37.921 38.487 -0.011 0.000 0.993 205 N HN 0.331 nan 8.380 nan 0.000 0.426 206 T N 1.131 115.604 114.554 -0.134 0.000 2.674 206 T HA -0.125 4.225 4.350 -0.000 0.000 0.265 206 T C 1.915 176.484 174.700 -0.219 0.000 1.039 206 T CA 1.185 63.182 62.100 -0.172 0.000 1.150 206 T CB -0.064 68.686 68.868 -0.197 0.000 0.864 206 T HN 0.298 nan 8.240 nan 0.000 0.427 207 K N 0.905 121.084 120.400 -0.368 0.000 2.063 207 K HA -0.095 4.225 4.320 -0.000 0.000 0.208 207 K C 2.529 179.049 176.600 -0.133 0.000 1.048 207 K CA 1.117 57.214 56.287 -0.317 0.000 0.928 207 K CB -0.034 32.201 32.500 -0.441 0.000 0.713 207 K HN 0.180 nan 8.250 nan 0.000 0.442 208 R N -0.127 120.313 120.500 -0.100 0.000 2.083 208 R HA -0.141 4.199 4.340 -0.000 0.000 0.237 208 R C 2.408 178.680 176.300 -0.046 0.000 1.137 208 R CA 1.457 57.528 56.100 -0.049 0.000 0.951 208 R CB -0.423 29.860 30.300 -0.029 0.000 0.851 208 R HN 0.279 nan 8.270 nan 0.000 0.434 209 A N 0.546 123.331 122.820 -0.058 0.000 1.902 209 A HA -0.114 4.206 4.320 -0.000 0.000 0.217 209 A C 2.364 179.923 177.584 -0.042 0.000 1.181 209 A CA 1.376 53.381 52.037 -0.052 0.000 0.623 209 A CB -0.507 18.461 19.000 -0.053 0.000 0.818 209 A HN 0.128 nan 8.150 nan 0.000 0.443 210 V N 0.768 120.656 119.914 -0.042 0.000 2.295 210 V HA -0.237 3.883 4.120 -0.000 0.000 0.246 210 V C 2.103 178.236 176.094 0.066 0.000 1.049 210 V CA 2.275 64.574 62.300 -0.003 0.000 1.024 210 V CB -0.878 30.928 31.823 -0.028 0.000 0.648 210 V HN 0.553 nan 8.190 nan 0.000 0.447 211 N N -0.511 118.220 118.700 0.051 0.000 2.446 211 N HA -0.053 4.687 4.740 -0.000 0.000 0.179 211 N C 1.656 177.202 175.510 0.060 0.000 1.054 211 N CA 0.556 53.668 53.050 0.104 0.000 0.905 211 N CB -0.219 38.294 38.487 0.043 0.000 0.973 211 N HN 0.478 nan 8.380 nan 0.000 0.448 212 K N 1.225 121.613 120.400 -0.020 0.000 2.020 212 K HA -0.094 4.226 4.320 -0.000 0.000 0.212 212 K C -0.941 175.481 176.600 -0.296 0.000 1.050 212 K CA 1.386 57.583 56.287 -0.151 0.000 0.929 212 K CB -0.606 31.769 32.500 -0.209 0.000 0.714 212 K HN 0.135 nan 8.250 nan 0.000 0.443 213 P HA -0.173 nan 4.420 nan 0.000 0.222 213 P C 1.241 178.507 177.300 -0.057 0.000 1.147 213 P CA 1.016 64.089 63.100 -0.046 0.000 0.790 213 P CB -0.086 31.711 31.700 0.161 0.000 0.780 214 F N 0.956 120.712 119.950 -0.324 0.000 2.128 214 F HA -0.061 4.466 4.527 -0.000 0.000 0.295 214 F C 2.307 177.877 175.800 -0.383 0.000 1.100 214 F CA 0.374 57.901 58.000 -0.788 0.000 1.260 214 F CB -1.110 37.642 39.000 -0.412 0.000 1.009 214 F HN -0.251 nan 8.300 nan 0.000 0.476 215 I N -0.651 119.938 120.570 0.031 0.000 2.208 215 I HA -0.374 3.796 4.170 -0.000 0.000 0.245 215 I C 2.547 178.735 176.117 0.119 0.000 1.097 215 I CA 1.572 62.890 61.300 0.031 0.000 1.363 215 I CB -0.739 37.316 38.000 0.093 0.000 1.051 215 I HN 0.222 nan 8.210 nan 0.000 0.413 216 H N 0.177 119.223 119.070 -0.040 0.000 2.321 216 H HA -0.169 4.387 4.556 -0.000 0.000 0.300 216 H C 2.342 177.651 175.328 -0.032 0.000 1.087 216 H CA 1.086 57.119 56.048 -0.024 0.000 1.319 216 H CB 0.033 29.796 29.762 0.003 0.000 1.379 216 H HN 0.263 nan 8.280 nan 0.000 0.501 217 L N 1.474 122.734 121.223 0.061 0.000 2.012 217 L HA -0.199 4.141 4.340 -0.000 0.000 0.210 217 L C 2.192 179.073 176.870 0.018 0.000 1.073 217 L CA 1.512 56.353 54.840 0.001 0.000 0.748 217 L CB -0.786 41.160 42.059 -0.189 0.000 0.891 217 L HN 0.315 nan 8.230 nan 0.000 0.431 218 L N -0.259 120.972 121.223 0.014 0.000 2.083 218 L HA -0.224 4.116 4.340 -0.000 0.000 0.209 218 L C 2.575 179.440 176.870 -0.008 0.000 1.083 218 L CA 1.201 56.049 54.840 0.012 0.000 0.752 218 L CB -0.454 41.589 42.059 -0.027 0.000 0.899 218 L HN 0.277 nan 8.230 nan 0.000 0.433 219 E N 0.286 120.475 120.200 -0.019 0.000 2.072 219 E HA -0.214 4.136 4.350 -0.000 0.000 0.191 219 E C 2.209 178.794 176.600 -0.025 0.000 0.985 219 E CA 1.290 57.667 56.400 -0.038 0.000 0.801 219 E CB -0.043 29.616 29.700 -0.067 0.000 0.750 219 E HN 0.419 nan 8.360 nan 0.000 0.452 220 Q N -0.843 118.954 119.800 -0.005 0.000 2.124 220 Q HA -0.110 4.230 4.340 -0.000 0.000 0.202 220 Q C 2.073 178.082 176.000 0.016 0.000 0.977 220 Q CA 1.899 57.707 55.803 0.008 0.000 0.850 220 Q CB -0.106 28.649 28.738 0.029 0.000 0.901 220 Q HN 0.251 nan 8.270 nan 0.000 0.429 221 T N 0.511 115.077 114.554 0.021 0.000 2.777 221 T HA -0.146 4.204 4.350 -0.000 0.000 0.266 221 T C 1.643 176.349 174.700 0.009 0.000 1.040 221 T CA 0.999 63.115 62.100 0.028 0.000 1.141 221 T CB -0.154 68.740 68.868 0.042 0.000 0.868 221 T HN 0.262 nan 8.240 nan 0.000 0.444 222 R N 1.092 121.583 120.500 -0.015 0.000 2.094 222 R HA -0.174 4.166 4.340 -0.000 0.000 0.239 222 R C 1.797 178.090 176.300 -0.012 0.000 1.137 222 R CA 2.097 58.174 56.100 -0.037 0.000 0.943 222 R CB -0.362 29.902 30.300 -0.059 0.000 0.850 222 R HN 0.281 nan 8.270 nan 0.000 0.433 223 D N -0.090 120.306 120.400 -0.007 0.000 2.144 223 D HA -0.096 4.544 4.640 -0.000 0.000 0.200 223 D C 1.693 178.005 176.300 0.021 0.000 0.978 223 D CA 1.473 55.475 54.000 0.003 0.000 0.833 223 D CB -0.224 40.575 40.800 -0.003 0.000 0.961 223 D HN 0.402 nan 8.370 nan 0.000 0.470 224 A N 0.804 123.639 122.820 0.025 0.000 1.897 224 A HA -0.120 4.200 4.320 -0.000 0.000 0.215 224 A C 2.309 179.923 177.584 0.051 0.000 1.181 224 A CA 1.887 53.944 52.037 0.034 0.000 0.620 224 A CB -0.589 18.432 19.000 0.036 0.000 0.821 224 A HN 0.264 nan 8.150 nan 0.000 0.443 225 S N 0.496 116.236 115.700 0.066 0.000 2.419 225 S HA -0.202 4.268 4.470 -0.000 0.000 0.235 225 S C 1.725 176.437 174.600 0.187 0.000 1.019 225 S CA 1.646 59.923 58.200 0.128 0.000 0.982 225 S CB -0.264 63.013 63.200 0.129 0.000 0.789 225 S HN 0.664 nan 8.310 nan 0.000 0.490 226 K N 1.481 121.951 120.400 0.115 0.000 2.099 226 K HA 0.289 4.609 4.320 -0.000 0.000 0.203 226 K C 2.649 179.305 176.600 0.092 0.000 1.047 226 K CA 0.733 57.090 56.287 0.117 0.000 0.963 226 K CB -0.467 32.070 32.500 0.062 0.000 0.759 226 K HN 0.347 nan 8.250 nan 0.000 0.451 227 A N 1.521 124.375 122.820 0.055 0.000 1.927 227 A HA -0.186 4.134 4.320 -0.000 0.000 0.220 227 A C 2.395 179.998 177.584 0.031 0.000 1.185 227 A CA 1.809 53.868 52.037 0.037 0.000 0.639 227 A CB -0.924 18.090 19.000 0.025 0.000 0.820 227 A HN 0.069 nan 8.150 nan 0.000 0.451 228 V N -0.023 119.904 119.914 0.022 0.000 2.261 228 V HA -0.169 3.951 4.120 -0.000 0.000 0.246 228 V C 1.218 177.269 176.094 -0.072 0.000 1.047 228 V CA 1.374 63.651 62.300 -0.039 0.000 1.015 228 V CB -0.952 30.824 31.823 -0.077 0.000 0.642 228 V HN 0.618 nan 8.190 nan 0.000 0.446 229 H N 2.886 121.983 119.070 0.044 0.000 3.356 229 H HA 0.327 4.883 4.556 -0.000 0.000 0.260 229 H C 0.457 175.805 175.328 0.034 0.000 1.570 229 H CA 0.588 56.663 56.048 0.046 0.000 1.547 229 H CB -0.434 29.366 29.762 0.063 0.000 1.774 229 H HN 0.364 nan 8.280 nan 0.000 0.542 230 K N 0.000 120.456 120.400 0.093 0.000 2.780 230 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 230 K CA 0.000 56.324 56.287 0.062 0.000 0.838 230 K CB 0.000 32.537 32.500 0.062 0.000 1.064 230 K HN 0.000 nan 8.250 nan 0.000 0.543