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 2ja7_1_S DATA FIRST_RESID 1 DATA SEQUENCE MFFIKDLSLN ITLHPSFFGP RMKQYLKTKL LEEVEGSCTG KFGYILCVLD DATA SEQUENCE YDNIDIQRGR ILPTDGSAEF NVKYRAVVFK PFKGEVVDGT VVSCSQHGFE DATA SEQUENCE VQVGPMKVFV TKHLMPQDLT FNAGSNPPSY QSSEDVITIK SRIRVKIEGC DATA SEQUENCE ISQVSSIHAI GSIKEDYLGA I 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 0.000 176.700 176.300 0.667 0.000 1.140 1 M CA 0.000 55.510 55.300 0.350 0.000 0.988 1 M CB 0.000 32.859 32.600 0.431 0.000 1.302 2 F N 1.645 121.741 119.950 0.244 0.000 2.418 2 F HA 0.561 5.087 4.527 -0.001 0.000 0.341 2 F C 0.113 176.068 175.800 0.257 0.000 1.120 2 F CA 0.372 58.602 58.000 0.383 0.000 1.232 2 F CB 0.403 39.493 39.000 0.150 0.000 1.175 2 F HN -0.053 nan 8.300 nan 0.000 0.569 3 F N 1.924 122.054 119.950 0.300 0.000 2.654 3 F HA 0.608 5.135 4.527 -0.001 0.000 0.334 3 F C -0.307 175.585 175.800 0.154 0.000 1.078 3 F CA -1.197 56.922 58.000 0.198 0.000 0.986 3 F CB 1.343 40.440 39.000 0.161 0.000 1.362 3 F HN 0.053 nan 8.300 nan 0.000 0.498 4 I N 2.178 122.934 120.570 0.309 0.000 2.623 4 I HA 0.220 4.390 4.170 -0.001 0.000 0.275 4 I C -0.797 175.412 176.117 0.152 0.000 1.108 4 I CA -0.565 60.840 61.300 0.175 0.000 1.120 4 I CB 1.140 39.206 38.000 0.110 0.000 1.249 4 I HN 0.345 nan 8.210 nan 0.000 0.500 5 K N 3.529 124.010 120.400 0.136 0.000 2.095 5 K HA 0.359 4.679 4.320 -0.001 0.000 0.252 5 K C -0.616 175.990 176.600 0.009 0.000 0.977 5 K CA -0.339 56.013 56.287 0.109 0.000 0.900 5 K CB 0.951 33.544 32.500 0.155 0.000 1.060 5 K HN 0.199 nan 8.250 nan 0.000 0.449 6 D N 3.542 123.957 120.400 0.026 0.000 2.412 6 D HA 0.256 4.896 4.640 -0.001 0.000 0.224 6 D C -0.360 175.940 176.300 0.000 0.000 1.093 6 D CA -0.107 53.884 54.000 -0.015 0.000 0.850 6 D CB 0.532 41.349 40.800 0.029 0.000 1.046 6 D HN 0.343 nan 8.370 nan 0.000 0.507 7 L N 0.725 121.886 121.223 -0.103 0.000 2.260 7 L HA 0.640 4.979 4.340 -0.001 0.000 0.265 7 L C 0.443 177.489 176.870 0.294 0.000 1.015 7 L CA -0.870 53.987 54.840 0.029 0.000 0.826 7 L CB 1.613 43.618 42.059 -0.090 0.000 1.373 7 L HN 0.268 nan 8.230 nan 0.000 0.450 8 S N 0.398 116.267 115.700 0.281 0.000 2.550 8 S HA 0.834 5.303 4.470 -0.001 0.000 0.270 8 S C -1.351 173.261 174.600 0.021 0.000 1.145 8 S CA -0.734 57.568 58.200 0.170 0.000 0.852 8 S CB 2.304 65.562 63.200 0.097 0.000 1.119 8 S HN 0.561 nan 8.310 nan 0.000 0.465 9 L N 0.994 122.159 121.223 -0.097 0.000 2.424 9 L HA 0.740 5.080 4.340 -0.001 0.000 0.258 9 L C -1.951 174.877 176.870 -0.070 0.000 0.995 9 L CA -0.473 54.295 54.840 -0.121 0.000 0.821 9 L CB 2.218 44.131 42.059 -0.243 0.000 1.383 9 L HN 0.808 nan 8.230 nan 0.000 0.410 10 N N 3.897 122.576 118.700 -0.035 0.000 2.444 10 N HA 0.581 5.320 4.740 -0.001 0.000 0.262 10 N C -1.206 174.317 175.510 0.021 0.000 0.974 10 N CA -0.083 52.970 53.050 0.005 0.000 0.933 10 N CB 1.467 39.958 38.487 0.007 0.000 1.137 10 N HN 0.563 nan 8.380 nan 0.000 0.498 11 I N 0.806 121.419 120.570 0.072 0.000 2.404 11 I HA 0.273 4.442 4.170 -0.001 0.000 0.293 11 I C 0.263 176.474 176.117 0.157 0.000 0.992 11 I CA -0.589 60.775 61.300 0.105 0.000 1.149 11 I CB 1.739 39.808 38.000 0.115 0.000 1.315 11 I HN 0.131 nan 8.210 nan 0.000 0.446 12 T N 7.200 121.820 114.554 0.111 0.000 2.832 12 T HA 0.370 4.720 4.350 -0.001 0.000 0.313 12 T C -0.215 174.560 174.700 0.125 0.000 1.035 12 T CA -0.274 61.881 62.100 0.091 0.000 0.950 12 T CB 0.252 69.145 68.868 0.041 0.000 0.984 12 T HN 0.315 nan 8.240 nan 0.000 0.486 13 L N 4.273 125.610 121.223 0.191 0.000 2.276 13 L HA 0.408 4.748 4.340 -0.001 0.000 0.286 13 L C 0.356 177.335 176.870 0.181 0.000 1.061 13 L CA -0.839 54.113 54.840 0.187 0.000 0.807 13 L CB 0.733 42.977 42.059 0.309 0.000 1.177 13 L HN 0.673 nan 8.230 nan 0.000 0.429 14 H N 6.594 125.561 119.070 -0.172 0.000 2.707 14 H HA 0.173 4.728 4.556 -0.001 0.000 0.359 14 H C -2.011 173.282 175.328 -0.060 0.000 1.113 14 H CA -1.479 54.433 56.048 -0.226 0.000 1.422 14 H CB 1.189 30.650 29.762 -0.502 0.000 1.443 14 H HN 0.356 nan 8.280 nan 0.000 0.591 15 P HA -0.231 nan 4.420 nan 0.000 0.217 15 P C 1.694 178.710 177.300 -0.473 0.000 1.148 15 P CA 1.770 64.333 63.100 -0.895 0.000 0.828 15 P CB 0.111 31.255 31.700 -0.928 0.000 0.783 16 S N -0.618 114.548 115.700 -0.891 0.000 2.414 16 S HA -0.227 4.243 4.470 -0.001 0.000 0.238 16 S C 1.300 175.999 174.600 0.165 0.000 1.055 16 S CA 1.529 59.547 58.200 -0.304 0.000 1.174 16 S CB -1.220 61.870 63.200 -0.183 0.000 1.087 16 S HN 0.173 nan 8.310 nan 0.000 0.428 17 F N 0.292 120.247 119.950 0.008 0.000 2.733 17 F HA 0.140 4.667 4.527 -0.001 0.000 0.301 17 F C 0.340 176.180 175.800 0.066 0.000 1.240 17 F CA -0.623 57.358 58.000 -0.031 0.000 1.432 17 F CB -0.466 38.363 39.000 -0.285 0.000 1.089 17 F HN 0.125 nan 8.300 nan 0.000 0.533 18 F N 1.499 121.483 119.950 0.057 0.000 2.778 18 F HA 0.190 4.717 4.527 -0.000 0.000 0.295 18 F C 1.672 177.502 175.800 0.050 0.000 1.262 18 F CA -0.863 57.166 58.000 0.048 0.000 1.429 18 F CB -1.110 37.889 39.000 -0.002 0.000 1.072 18 F HN -0.063 nan 8.300 nan 0.000 0.514 19 G N 1.483 110.381 108.800 0.164 0.000 2.394 19 G HA2 0.024 3.984 3.960 -0.001 0.000 0.256 19 G HA3 0.024 3.984 3.960 -0.001 0.000 0.256 19 G C -0.843 174.095 174.900 0.063 0.000 1.504 19 G CA -0.001 45.162 45.100 0.104 0.000 1.051 19 G HN 0.221 nan 8.290 nan 0.000 0.550 20 P HA 0.188 nan 4.420 nan 0.000 0.218 20 P C 0.488 177.796 177.300 0.014 0.000 1.140 20 P CA 0.265 63.382 63.100 0.028 0.000 0.883 20 P CB 0.790 32.507 31.700 0.027 0.000 0.828 21 R N 0.513 121.024 120.500 0.018 0.000 2.423 21 R HA 0.361 4.701 4.340 -0.001 0.000 0.293 21 R C 0.700 177.013 176.300 0.023 0.000 1.196 21 R CA -0.203 55.905 56.100 0.013 0.000 1.262 21 R CB 0.484 30.794 30.300 0.017 0.000 1.116 21 R HN 0.262 nan 8.270 nan 0.000 0.566 22 M N 1.410 121.003 119.600 -0.012 0.000 2.738 22 M HA 0.011 4.491 4.480 -0.001 0.000 0.256 22 M C 1.812 178.070 176.300 -0.071 0.000 1.253 22 M CA 1.112 56.392 55.300 -0.035 0.000 1.223 22 M CB 0.107 32.630 32.600 -0.130 0.000 1.263 22 M HN 0.318 nan 8.290 nan 0.000 0.521 23 K N 0.430 120.755 120.400 -0.124 0.000 2.077 23 K HA -0.343 3.977 4.320 -0.001 0.000 0.213 23 K C 1.966 178.512 176.600 -0.090 0.000 1.051 23 K CA 2.611 58.808 56.287 -0.149 0.000 0.929 23 K CB -0.250 32.188 32.500 -0.103 0.000 0.715 23 K HN 0.365 nan 8.250 nan 0.000 0.451 24 Q N -0.153 119.631 119.800 -0.028 0.000 1.985 24 Q HA -0.254 4.086 4.340 -0.001 0.000 0.207 24 Q C 1.944 177.932 176.000 -0.020 0.000 0.996 24 Q CA 2.350 58.155 55.803 0.003 0.000 0.851 24 Q CB -0.750 28.002 28.738 0.022 0.000 0.921 24 Q HN 0.521 nan 8.270 nan 0.000 0.418 25 Y N 0.162 120.416 120.300 -0.077 0.000 2.081 25 Y HA -0.298 4.252 4.550 -0.000 0.000 0.280 25 Y C 1.873 177.727 175.900 -0.077 0.000 1.163 25 Y CA 2.027 60.081 58.100 -0.077 0.000 1.135 25 Y CB -0.267 38.149 38.460 -0.073 0.000 0.970 25 Y HN 0.184 nan 8.280 nan 0.000 0.498 26 L N 0.158 121.445 121.223 0.107 0.000 1.957 26 L HA -0.397 3.942 4.340 -0.001 0.000 0.228 26 L C 2.485 179.275 176.870 -0.133 0.000 1.086 26 L CA 2.305 57.131 54.840 -0.024 0.000 0.796 26 L CB -0.857 41.059 42.059 -0.237 0.000 0.900 26 L HN 0.247 nan 8.230 nan 0.000 0.439 27 K N -0.676 119.605 120.400 -0.197 0.000 2.049 27 K HA -0.265 4.054 4.320 -0.001 0.000 0.219 27 K C 1.900 178.361 176.600 -0.230 0.000 1.056 27 K CA 2.490 58.611 56.287 -0.277 0.000 0.946 27 K CB -0.725 31.541 32.500 -0.390 0.000 0.723 27 K HN 0.387 nan 8.250 nan 0.000 0.453 28 T N 1.007 115.440 114.554 -0.202 0.000 2.649 28 T HA -0.243 4.107 4.350 -0.001 0.000 0.268 28 T C 1.855 176.411 174.700 -0.240 0.000 1.036 28 T CA 1.983 63.951 62.100 -0.220 0.000 1.157 28 T CB -0.170 68.473 68.868 -0.374 0.000 0.861 28 T HN 0.300 nan 8.240 nan 0.000 0.445 29 K N 0.156 120.397 120.400 -0.265 0.000 2.228 29 K HA 0.059 4.379 4.320 -0.001 0.000 0.202 29 K C 2.145 178.687 176.600 -0.097 0.000 1.051 29 K CA 0.345 56.552 56.287 -0.133 0.000 0.960 29 K CB -0.248 32.279 32.500 0.044 0.000 0.743 29 K HN 0.150 nan 8.250 nan 0.000 0.458 30 L N 1.526 122.665 121.223 -0.140 0.000 1.971 30 L HA -0.225 4.114 4.340 -0.001 0.000 0.215 30 L C 1.745 178.529 176.870 -0.145 0.000 1.072 30 L CA 1.832 56.559 54.840 -0.188 0.000 0.758 30 L CB -0.529 41.368 42.059 -0.270 0.000 0.889 30 L HN 0.205 nan 8.230 nan 0.000 0.433 31 L N -0.873 120.282 121.223 -0.113 0.000 2.079 31 L HA -0.222 4.117 4.340 -0.001 0.000 0.210 31 L C 2.491 179.341 176.870 -0.034 0.000 1.081 31 L CA 1.616 56.427 54.840 -0.047 0.000 0.752 31 L CB -0.960 41.090 42.059 -0.015 0.000 0.896 31 L HN 0.417 nan 8.230 nan 0.000 0.433 32 E N 0.424 120.594 120.200 -0.050 0.000 2.110 32 E HA -0.202 4.148 4.350 -0.001 0.000 0.193 32 E C 1.233 177.819 176.600 -0.023 0.000 0.988 32 E CA 1.038 57.419 56.400 -0.031 0.000 0.804 32 E CB 0.010 29.690 29.700 -0.032 0.000 0.745 32 E HN 0.517 nan 8.360 nan 0.000 0.458 33 E N -0.100 120.079 120.200 -0.034 0.000 2.423 33 E HA 0.065 4.415 4.350 -0.001 0.000 0.198 33 E C 0.275 176.850 176.600 -0.042 0.000 1.038 33 E CA -0.293 56.087 56.400 -0.034 0.000 1.011 33 E CB 0.820 30.500 29.700 -0.034 0.000 1.118 33 E HN -0.007 nan 8.360 nan 0.000 0.451 34 V N -0.569 119.330 119.914 -0.024 0.000 4.454 34 V HA -0.025 4.095 4.120 -0.001 0.000 0.159 34 V C -0.021 176.092 176.094 0.031 0.000 1.262 34 V CA -0.330 61.974 62.300 0.008 0.000 1.223 34 V CB 0.270 32.121 31.823 0.047 0.000 1.452 34 V HN 0.100 nan 8.190 nan 0.000 0.595 35 E N 1.880 122.110 120.200 0.049 0.000 2.603 35 E HA 0.292 4.641 4.350 -0.001 0.000 0.242 35 E C 0.960 177.580 176.600 0.034 0.000 1.083 35 E CA 1.033 57.466 56.400 0.056 0.000 0.950 35 E CB -0.244 29.493 29.700 0.062 0.000 0.952 35 E HN 0.814 nan 8.360 nan 0.000 0.498 36 G N 2.744 111.562 108.800 0.030 0.000 2.184 36 G HA2 -0.277 3.683 3.960 -0.001 0.000 0.206 36 G HA3 -0.277 3.683 3.960 -0.001 0.000 0.206 36 G C 0.417 175.286 174.900 -0.052 0.000 0.995 36 G CA 0.128 45.232 45.100 0.007 0.000 0.651 36 G HN 0.637 nan 8.290 nan 0.000 0.511 37 S N -1.336 114.331 115.700 -0.055 0.000 2.661 37 S HA 0.766 5.236 4.470 -0.001 0.000 0.265 37 S C 0.225 174.715 174.600 -0.184 0.000 1.225 37 S CA 0.025 58.168 58.200 -0.095 0.000 0.986 37 S CB 2.247 65.410 63.200 -0.060 0.000 1.008 37 S HN 1.534 nan 8.310 nan 0.000 0.565 38 C N 0.011 119.199 119.300 -0.187 0.000 3.171 38 C HA 0.816 5.275 4.460 -0.001 0.000 0.336 38 C C -0.712 174.209 174.990 -0.115 0.000 1.198 38 C CA -0.007 58.854 59.018 -0.262 0.000 1.319 38 C CB 0.939 28.388 27.740 -0.485 0.000 1.682 38 C HN 1.153 nan 8.230 nan 0.000 0.497 39 T N 1.823 116.345 114.554 -0.054 0.000 2.792 39 T HA 0.476 4.826 4.350 -0.001 0.000 0.303 39 T C 0.733 175.421 174.700 -0.019 0.000 1.310 39 T CA 0.150 62.264 62.100 0.024 0.000 1.007 39 T CB 1.454 70.446 68.868 0.206 0.000 1.335 39 T HN 0.924 nan 8.240 nan 0.000 0.504 40 G N -0.194 108.585 108.800 -0.036 0.000 2.744 40 G HA2 0.053 4.012 3.960 -0.001 0.000 0.211 40 G HA3 0.053 4.012 3.960 -0.001 0.000 0.211 40 G C 0.901 175.693 174.900 -0.182 0.000 1.146 40 G CA 0.051 45.088 45.100 -0.104 0.000 0.787 40 G HN 0.569 nan 8.290 nan 0.000 0.534 41 K N -0.761 119.531 120.400 -0.180 0.000 2.374 41 K HA 0.323 4.643 4.320 -0.001 0.000 0.196 41 K C 0.365 176.434 176.600 -0.884 0.000 1.023 41 K CA 0.036 56.040 56.287 -0.471 0.000 1.103 41 K CB 0.275 32.490 32.500 -0.475 0.000 0.848 41 K HN 0.381 nan 8.250 nan 0.000 0.528 42 F N -1.131 118.736 119.950 -0.138 0.000 2.897 42 F HA 0.184 4.711 4.527 -0.001 0.000 0.364 42 F C 1.244 176.954 175.800 -0.150 0.000 0.940 42 F CA 0.071 57.991 58.000 -0.134 0.000 1.106 42 F CB 0.767 39.722 39.000 -0.075 0.000 1.034 42 F HN 0.088 nan 8.300 nan 0.000 0.583 43 G N 0.681 109.490 108.800 0.015 0.000 2.527 43 G HA2 -0.313 3.646 3.960 -0.001 0.000 0.268 43 G HA3 -0.313 3.646 3.960 -0.001 0.000 0.268 43 G C -0.857 174.098 174.900 0.091 0.000 1.175 43 G CA -0.267 44.829 45.100 -0.006 0.000 0.962 43 G HN 0.071 nan 8.290 nan 0.000 0.560 44 Y N 0.748 120.997 120.300 -0.086 0.000 2.436 44 Y HA 0.526 5.076 4.550 -0.000 0.000 0.343 44 Y C 1.072 176.997 175.900 0.042 0.000 1.008 44 Y CA -0.745 57.360 58.100 0.009 0.000 1.241 44 Y CB 0.841 39.357 38.460 0.093 0.000 1.153 44 Y HN 0.331 nan 8.280 nan 0.000 0.521 45 I N 6.092 126.733 120.570 0.119 0.000 2.312 45 I HA 0.072 4.242 4.170 -0.001 0.000 0.291 45 I C 0.532 176.717 176.117 0.114 0.000 1.031 45 I CA 0.283 61.639 61.300 0.094 0.000 1.293 45 I CB 0.956 38.982 38.000 0.043 0.000 1.403 45 I HN 0.787 nan 8.210 nan 0.000 0.484 46 L N 5.782 127.083 121.223 0.130 0.000 2.445 46 L HA 0.242 4.582 4.340 -0.001 0.000 0.207 46 L C 0.517 177.455 176.870 0.112 0.000 1.053 46 L CA 0.575 55.494 54.840 0.132 0.000 0.841 46 L CB 0.474 42.622 42.059 0.147 0.000 1.074 46 L HN 0.549 nan 8.230 nan 0.000 0.479 47 C N 0.259 119.623 119.300 0.107 0.000 2.931 47 C HA 0.498 4.957 4.460 -0.001 0.000 0.370 47 C C -0.519 174.527 174.990 0.092 0.000 1.071 47 C CA -0.893 58.185 59.018 0.101 0.000 1.266 47 C CB 1.169 28.970 27.740 0.102 0.000 1.691 47 C HN -0.008 nan 8.230 nan 0.000 0.511 48 V N 7.473 127.455 119.914 0.113 0.000 2.427 48 V HA 0.258 4.377 4.120 -0.001 0.000 0.268 48 V C 0.590 176.749 176.094 0.108 0.000 1.046 48 V CA 0.021 62.396 62.300 0.125 0.000 0.970 48 V CB 0.314 32.247 31.823 0.183 0.000 1.001 48 V HN 0.711 nan 8.190 nan 0.000 0.476 49 L N 2.969 124.234 121.223 0.070 0.000 2.468 49 L HA 0.413 4.753 4.340 -0.001 0.000 0.254 49 L C 1.093 178.016 176.870 0.087 0.000 1.171 49 L CA -0.521 54.363 54.840 0.073 0.000 0.809 49 L CB 0.067 42.153 42.059 0.045 0.000 1.155 49 L HN 0.639 nan 8.230 nan 0.000 0.473 50 D N 0.112 120.566 120.400 0.091 0.000 2.704 50 D HA -0.299 4.341 4.640 -0.001 0.000 0.232 50 D C 0.872 177.256 176.300 0.139 0.000 1.183 50 D CA 0.736 54.795 54.000 0.098 0.000 0.647 50 D CB -0.480 40.359 40.800 0.065 0.000 1.013 50 D HN 0.681 nan 8.370 nan 0.000 0.415 51 Y N 0.066 120.383 120.300 0.030 0.000 2.219 51 Y HA -0.309 4.241 4.550 -0.001 0.000 0.283 51 Y C 1.970 177.878 175.900 0.013 0.000 1.191 51 Y CA 2.332 60.447 58.100 0.024 0.000 1.199 51 Y CB 0.118 38.585 38.460 0.011 0.000 0.972 51 Y HN 0.207 nan 8.280 nan 0.000 0.527 52 D N 0.077 120.681 120.400 0.340 0.000 2.103 52 D HA -0.163 4.477 4.640 -0.001 0.000 0.199 52 D C 0.678 177.036 176.300 0.097 0.000 0.978 52 D CA 1.205 55.349 54.000 0.239 0.000 0.829 52 D CB -0.343 40.551 40.800 0.156 0.000 0.981 52 D HN 0.554 nan 8.370 nan 0.000 0.464 53 N N 0.414 119.154 118.700 0.066 0.000 2.416 53 N HA 0.091 4.831 4.740 -0.001 0.000 0.215 53 N C -0.058 175.461 175.510 0.014 0.000 1.208 53 N CA -0.346 52.725 53.050 0.035 0.000 0.834 53 N CB 0.513 39.021 38.487 0.036 0.000 1.072 53 N HN 0.232 nan 8.380 nan 0.000 0.472 54 I N 1.108 121.668 120.570 -0.017 0.000 2.752 54 I HA -0.096 4.074 4.170 -0.001 0.000 0.286 54 I C 0.675 176.769 176.117 -0.038 0.000 1.180 54 I CA 0.353 61.628 61.300 -0.042 0.000 1.404 54 I CB 0.085 38.000 38.000 -0.142 0.000 1.389 54 I HN 0.072 nan 8.210 nan 0.000 0.549 55 D N 7.293 127.689 120.400 -0.007 0.000 2.348 55 D HA 0.179 4.819 4.640 -0.001 0.000 0.253 55 D C 0.720 177.007 176.300 -0.022 0.000 1.161 55 D CA 0.176 54.173 54.000 -0.003 0.000 0.876 55 D CB 1.211 42.024 40.800 0.022 0.000 1.160 55 D HN 0.413 nan 8.370 nan 0.000 0.459 56 I N 1.896 122.448 120.570 -0.031 0.000 3.616 56 I HA -0.016 4.154 4.170 -0.001 0.000 0.296 56 I C 0.822 176.968 176.117 0.048 0.000 1.226 56 I CA -0.054 61.222 61.300 -0.041 0.000 1.394 56 I CB 0.032 37.949 38.000 -0.137 0.000 1.171 56 I HN 0.453 nan 8.210 nan 0.000 0.442 57 Q N 0.716 120.544 119.800 0.047 0.000 0.299 57 Q HA -0.160 4.180 4.340 -0.001 0.000 0.287 57 Q C -0.217 175.863 176.000 0.133 0.000 1.090 57 Q CA 0.439 56.287 55.803 0.075 0.000 0.220 57 Q CB -0.450 28.334 28.738 0.076 0.000 5.642 57 Q HN 0.349 nan 8.270 nan 0.000 0.295 58 R N 0.101 120.670 120.500 0.115 0.000 2.340 58 R HA 0.429 4.769 4.340 -0.001 0.000 0.300 58 R C 0.302 176.684 176.300 0.136 0.000 1.069 58 R CA 0.529 56.711 56.100 0.136 0.000 0.984 58 R CB 0.830 31.170 30.300 0.067 0.000 1.003 58 R HN 0.514 nan 8.270 nan 0.000 0.459 59 G N 2.037 110.930 108.800 0.155 0.000 2.425 59 G HA2 0.330 4.290 3.960 -0.001 0.000 0.302 59 G HA3 0.330 4.290 3.960 -0.001 0.000 0.302 59 G C -0.688 173.975 174.900 -0.395 0.000 1.159 59 G CA -0.763 44.063 45.100 -0.457 0.000 0.865 59 G HN 0.630 nan 8.290 nan 0.000 0.515 60 R N 0.905 121.203 120.500 -0.337 0.000 2.540 60 R HA 0.587 4.926 4.340 -0.001 0.000 0.287 60 R C -0.492 175.695 176.300 -0.189 0.000 0.980 60 R CA -0.873 55.114 56.100 -0.188 0.000 0.966 60 R CB 1.374 31.610 30.300 -0.107 0.000 1.106 60 R HN 0.335 nan 8.270 nan 0.000 0.480 61 I N 4.319 124.832 120.570 -0.095 0.000 2.416 61 I HA 0.058 4.228 4.170 -0.001 0.000 0.288 61 I C 0.920 177.003 176.117 -0.056 0.000 1.051 61 I CA -0.437 60.833 61.300 -0.051 0.000 1.375 61 I CB 0.649 38.638 38.000 -0.018 0.000 1.407 61 I HN 0.497 nan 8.210 nan 0.000 0.516 62 L N 7.874 129.066 121.223 -0.052 0.000 2.348 62 L HA 0.154 4.493 4.340 -0.001 0.000 0.200 62 L C -1.764 175.082 176.870 -0.041 0.000 1.154 62 L CA -0.663 54.150 54.840 -0.045 0.000 0.856 62 L CB -0.077 41.961 42.059 -0.036 0.000 1.297 62 L HN 0.531 nan 8.230 nan 0.000 0.550 63 P HA 0.277 nan 4.420 nan 0.000 0.331 63 P C -0.482 176.799 177.300 -0.033 0.000 1.585 63 P CA -0.126 62.953 63.100 -0.035 0.000 1.337 63 P CB 1.405 33.087 31.700 -0.030 0.000 2.131 64 T N -1.984 112.549 114.554 -0.035 0.000 3.245 64 T HA 0.106 4.456 4.350 -0.001 0.000 0.261 64 T C -0.300 174.378 174.700 -0.035 0.000 0.842 64 T CA 0.109 62.190 62.100 -0.032 0.000 0.858 64 T CB 0.582 69.434 68.868 -0.027 0.000 1.262 64 T HN 0.282 nan 8.240 nan 0.000 0.587 65 D N -0.042 120.335 120.400 -0.038 0.000 2.581 65 D HA 0.422 5.062 4.640 -0.001 0.000 0.232 65 D C 0.926 177.190 176.300 -0.059 0.000 1.143 65 D CA -0.555 53.423 54.000 -0.037 0.000 0.881 65 D CB 1.542 42.332 40.800 -0.017 0.000 1.500 65 D HN 0.081 nan 8.370 nan 0.000 0.458 66 G N 0.197 108.937 108.800 -0.101 0.000 2.559 66 G HA2 -0.102 3.858 3.960 -0.001 0.000 0.216 66 G HA3 -0.102 3.858 3.960 -0.001 0.000 0.216 66 G C 0.534 175.345 174.900 -0.149 0.000 1.126 66 G CA 0.069 45.052 45.100 -0.194 0.000 0.778 66 G HN 0.470 nan 8.290 nan 0.000 0.543 67 S N 0.431 116.111 115.700 -0.033 0.000 2.643 67 S HA 0.338 4.808 4.470 -0.001 0.000 0.310 67 S C 0.600 175.246 174.600 0.076 0.000 1.253 67 S CA 0.266 58.508 58.200 0.070 0.000 1.047 67 S CB 0.778 64.012 63.200 0.057 0.000 0.767 67 S HN 0.661 nan 8.310 nan 0.000 0.498 68 A N 2.362 125.279 122.820 0.160 0.000 2.299 68 A HA 0.708 5.028 4.320 -0.001 0.000 0.332 68 A C -0.103 177.323 177.584 -0.263 0.000 1.131 68 A CA -0.707 51.273 52.037 -0.095 0.000 0.844 68 A CB 0.936 19.809 19.000 -0.211 0.000 1.251 68 A HN 0.796 nan 8.150 nan 0.000 0.486 69 E N 0.784 120.714 120.200 -0.450 0.000 2.255 69 E HA 0.539 4.889 4.350 -0.001 0.000 0.256 69 E C -1.903 174.479 176.600 -0.363 0.000 0.887 69 E CA -0.292 55.947 56.400 -0.268 0.000 0.782 69 E CB 0.709 30.336 29.700 -0.121 0.000 1.214 69 E HN 0.450 nan 8.360 nan 0.000 0.417 70 F N 2.285 122.223 119.950 -0.021 0.000 2.450 70 F HA 0.352 4.878 4.527 -0.001 0.000 0.332 70 F C 0.816 176.594 175.800 -0.036 0.000 1.093 70 F CA -1.147 56.834 58.000 -0.032 0.000 1.003 70 F CB 1.014 39.986 39.000 -0.048 0.000 1.151 70 F HN 0.325 nan 8.300 nan 0.000 0.474 71 N N 2.342 121.132 118.700 0.150 0.000 2.918 71 N HA 0.138 4.877 4.740 -0.001 0.000 0.247 71 N C -1.082 174.458 175.510 0.050 0.000 1.117 71 N CA -0.042 53.050 53.050 0.069 0.000 1.005 71 N CB 0.493 39.008 38.487 0.047 0.000 1.297 71 N HN 0.376 nan 8.380 nan 0.000 0.513 72 V N 3.338 123.255 119.914 0.005 0.000 2.409 72 V HA -0.034 4.086 4.120 -0.001 0.000 0.270 72 V C 0.726 176.786 176.094 -0.057 0.000 1.019 72 V CA -0.124 62.138 62.300 -0.063 0.000 1.066 72 V CB -0.044 31.681 31.823 -0.164 0.000 1.021 72 V HN 0.410 nan 8.190 nan 0.000 0.476 73 K N 7.532 127.943 120.400 0.018 0.000 2.248 73 K HA 0.448 4.767 4.320 -0.001 0.000 0.281 73 K C -0.604 176.110 176.600 0.190 0.000 1.054 73 K CA -0.302 56.049 56.287 0.107 0.000 0.903 73 K CB 0.381 32.930 32.500 0.082 0.000 1.077 73 K HN 0.659 nan 8.250 nan 0.000 0.474 74 Y N 0.709 120.992 120.300 -0.028 0.000 2.944 74 Y HA 0.687 5.236 4.550 -0.000 0.000 0.312 74 Y C -0.844 175.052 175.900 -0.007 0.000 1.417 74 Y CA -1.738 56.344 58.100 -0.030 0.000 1.105 74 Y CB 1.353 39.781 38.460 -0.054 0.000 1.364 74 Y HN 0.444 nan 8.280 nan 0.000 0.540 75 R N 1.423 121.799 120.500 -0.206 0.000 2.626 75 R HA 0.805 5.144 4.340 -0.001 0.000 0.274 75 R C -2.077 174.035 176.300 -0.312 0.000 1.031 75 R CA -0.361 55.564 56.100 -0.291 0.000 0.898 75 R CB 2.331 32.584 30.300 -0.079 0.000 1.222 75 R HN 1.154 nan 8.270 nan 0.000 0.455 76 A N 2.291 124.943 122.820 -0.279 0.000 2.515 76 A HA 0.581 4.901 4.320 -0.001 0.000 0.299 76 A C -1.659 175.919 177.584 -0.011 0.000 1.179 76 A CA -0.578 51.379 52.037 -0.133 0.000 0.656 76 A CB 1.696 20.588 19.000 -0.180 0.000 1.306 76 A HN 0.347 nan 8.150 nan 0.000 0.459 77 V N 1.199 121.149 119.914 0.061 0.000 2.370 77 V HA 0.534 4.654 4.120 -0.001 0.000 0.279 77 V C -0.227 175.963 176.094 0.159 0.000 1.029 77 V CA -0.151 62.236 62.300 0.145 0.000 0.870 77 V CB 0.978 32.911 31.823 0.183 0.000 0.984 77 V HN 0.816 nan 8.190 nan 0.000 0.451 78 V N 3.888 123.926 119.914 0.206 0.000 3.103 78 V HA 0.729 4.849 4.120 -0.001 0.000 0.318 78 V C -0.768 175.469 176.094 0.239 0.000 1.114 78 V CA -1.052 61.364 62.300 0.193 0.000 1.020 78 V CB 2.062 33.983 31.823 0.162 0.000 1.085 78 V HN 0.705 nan 8.190 nan 0.000 0.446 79 F N 2.140 122.054 119.950 -0.060 0.000 2.670 79 F HA 0.661 5.187 4.527 -0.001 0.000 0.332 79 F C -1.307 174.412 175.800 -0.134 0.000 1.179 79 F CA -0.876 57.010 58.000 -0.190 0.000 1.076 79 F CB 1.672 40.213 39.000 -0.765 0.000 1.322 79 F HN 0.576 nan 8.300 nan 0.000 0.515 80 K N 7.221 127.196 120.400 -0.707 0.000 2.656 80 K HA 0.449 4.769 4.320 -0.001 0.000 0.241 80 K C -3.391 172.713 176.600 -0.827 0.000 0.967 80 K CA -1.734 54.052 56.287 -0.835 0.000 0.946 80 K CB 1.817 33.933 32.500 -0.640 0.000 1.164 80 K HN 0.378 nan 8.250 nan 0.000 0.459 81 P HA 0.063 nan 4.420 nan 0.000 0.271 81 P C -0.824 176.313 177.300 -0.271 0.000 1.228 81 P CA 0.101 63.032 63.100 -0.281 0.000 0.797 81 P CB 0.335 31.899 31.700 -0.226 0.000 0.914 82 F N -1.617 118.297 119.950 -0.060 0.000 2.675 82 F HA 0.412 4.939 4.527 -0.000 0.000 0.324 82 F C 0.656 176.452 175.800 -0.006 0.000 1.106 82 F CA -1.023 56.956 58.000 -0.035 0.000 0.970 82 F CB 1.193 40.189 39.000 -0.008 0.000 1.385 82 F HN 0.027 nan 8.300 nan 0.000 0.489 83 K N 0.367 120.904 120.400 0.228 0.000 2.276 83 K HA 0.509 4.829 4.320 -0.001 0.000 0.283 83 K C 0.614 177.285 176.600 0.119 0.000 1.044 83 K CA 0.291 56.654 56.287 0.127 0.000 0.944 83 K CB 0.756 33.307 32.500 0.086 0.000 1.012 83 K HN 0.905 nan 8.250 nan 0.000 0.472 84 G N 1.562 110.413 108.800 0.086 0.000 2.175 84 G HA2 -0.289 3.671 3.960 -0.001 0.000 0.244 84 G HA3 -0.289 3.671 3.960 -0.001 0.000 0.244 84 G C -0.037 174.898 174.900 0.060 0.000 0.982 84 G CA 0.012 45.148 45.100 0.060 0.000 0.641 84 G HN 0.653 nan 8.290 nan 0.000 0.527 85 E N 0.416 120.674 120.200 0.097 0.000 2.249 85 E HA 0.515 4.864 4.350 -0.001 0.000 0.280 85 E C -0.204 176.457 176.600 0.101 0.000 1.016 85 E CA -0.591 55.870 56.400 0.102 0.000 0.830 85 E CB 1.283 31.093 29.700 0.182 0.000 1.081 85 E HN 0.106 nan 8.360 nan 0.000 0.395 86 V N 5.450 125.415 119.914 0.084 0.000 2.394 86 V HA 0.372 4.491 4.120 -0.001 0.000 0.282 86 V C -0.028 176.124 176.094 0.095 0.000 1.031 86 V CA -0.451 61.898 62.300 0.081 0.000 0.881 86 V CB 1.021 32.877 31.823 0.056 0.000 0.982 86 V HN 0.548 nan 8.190 nan 0.000 0.451 87 V N 1.439 121.415 119.914 0.103 0.000 3.188 87 V HA 0.856 4.976 4.120 -0.001 0.000 0.305 87 V C -1.712 174.432 176.094 0.082 0.000 1.232 87 V CA -1.049 61.314 62.300 0.106 0.000 1.043 87 V CB 2.604 34.522 31.823 0.158 0.000 1.068 87 V HN 0.779 nan 8.190 nan 0.000 0.439 88 D N 0.384 120.821 120.400 0.062 0.000 2.619 88 D HA 0.857 5.496 4.640 -0.001 0.000 0.241 88 D C 0.071 176.389 176.300 0.030 0.000 1.087 88 D CA -0.153 53.871 54.000 0.040 0.000 0.851 88 D CB 1.863 42.676 40.800 0.022 0.000 1.474 88 D HN 1.178 nan 8.370 nan 0.000 0.478 89 G N -0.525 108.287 108.800 0.019 0.000 2.749 89 G HA2 0.574 4.534 3.960 -0.001 0.000 0.300 89 G HA3 0.574 4.534 3.960 -0.001 0.000 0.300 89 G C -1.211 173.681 174.900 -0.012 0.000 1.352 89 G CA -0.875 44.232 45.100 0.012 0.000 0.789 89 G HN 0.401 nan 8.290 nan 0.000 0.509 90 T N 0.726 115.275 114.554 -0.009 0.000 2.799 90 T HA 0.497 4.846 4.350 -0.001 0.000 0.286 90 T C 0.556 175.243 174.700 -0.021 0.000 0.973 90 T CA -0.272 61.813 62.100 -0.024 0.000 1.035 90 T CB 1.611 70.472 68.868 -0.011 0.000 0.932 90 T HN 0.423 nan 8.240 nan 0.000 0.469 91 V N 3.853 123.726 119.914 -0.068 0.000 2.999 91 V HA 0.092 4.212 4.120 -0.001 0.000 0.307 91 V C 1.007 177.112 176.094 0.018 0.000 1.084 91 V CA 0.216 62.483 62.300 -0.055 0.000 1.155 91 V CB 0.931 32.658 31.823 -0.160 0.000 0.975 91 V HN 0.831 nan 8.190 nan 0.000 0.490 92 V N 1.504 121.461 119.914 0.071 0.000 3.444 92 V HA 0.158 4.277 4.120 -0.001 0.000 0.210 92 V C 0.655 176.804 176.094 0.090 0.000 1.217 92 V CA 0.805 63.149 62.300 0.073 0.000 1.302 92 V CB 0.742 32.611 31.823 0.077 0.000 1.341 92 V HN 0.878 nan 8.190 nan 0.000 0.522 93 S N -0.308 115.461 115.700 0.115 0.000 2.608 93 S HA 0.635 5.105 4.470 -0.001 0.000 0.291 93 S C -0.743 173.973 174.600 0.194 0.000 1.146 93 S CA -0.555 57.714 58.200 0.115 0.000 1.043 93 S CB 1.751 64.985 63.200 0.057 0.000 1.037 93 S HN 0.546 nan 8.310 nan 0.000 0.520 94 C N 3.117 122.540 119.300 0.205 0.000 2.620 94 C HA 0.769 5.229 4.460 -0.001 0.000 0.356 94 C C 0.172 175.321 174.990 0.265 0.000 1.082 94 C CA 0.042 59.249 59.018 0.314 0.000 1.293 94 C CB 0.105 28.079 27.740 0.389 0.000 1.836 94 C HN 1.192 nan 8.230 nan 0.000 0.453 95 S N 4.167 119.983 115.700 0.193 0.000 2.786 95 S HA 0.481 4.951 4.470 -0.001 0.000 0.302 95 S C 0.541 174.911 174.600 -0.383 0.000 1.080 95 S CA -0.525 57.684 58.200 0.015 0.000 0.925 95 S CB 0.916 64.100 63.200 -0.027 0.000 1.325 95 S HN 0.821 nan 8.310 nan 0.000 0.576 96 Q N -0.530 118.969 119.800 -0.501 0.000 2.444 96 Q HA 0.221 4.561 4.340 -0.001 0.000 0.206 96 Q C 0.559 176.426 176.000 -0.221 0.000 0.948 96 Q CA 0.659 55.917 55.803 -0.908 0.000 0.946 96 Q CB -0.461 28.148 28.738 -0.215 0.000 1.027 96 Q HN 0.757 nan 8.270 nan 0.000 0.513 97 H N -0.417 118.540 119.070 -0.188 0.000 2.893 97 H HA 0.391 4.946 4.556 -0.001 0.000 0.270 97 H C 0.468 175.835 175.328 0.065 0.000 1.095 97 H CA -0.031 56.007 56.048 -0.016 0.000 1.186 97 H CB 1.412 31.224 29.762 0.084 0.000 1.562 97 H HN 0.347 nan 8.280 nan 0.000 0.536 98 G N 1.301 110.203 108.800 0.170 0.000 2.347 98 G HA2 0.030 3.990 3.960 -0.001 0.000 0.341 98 G HA3 0.030 3.990 3.960 -0.001 0.000 0.341 98 G C -1.531 173.457 174.900 0.147 0.000 1.287 98 G CA -0.704 44.311 45.100 -0.141 0.000 0.984 98 G HN 0.139 nan 8.290 nan 0.000 0.526 99 F N -0.853 119.138 119.950 0.067 0.000 2.556 99 F HA 0.921 5.448 4.527 -0.001 0.000 0.327 99 F C -0.234 175.767 175.800 0.335 0.000 1.059 99 F CA -2.104 55.999 58.000 0.172 0.000 0.953 99 F CB 2.060 41.053 39.000 -0.013 0.000 1.227 99 F HN 0.676 nan 8.300 nan 0.000 0.478 100 E N 1.679 122.275 120.200 0.660 0.000 2.155 100 E HA 0.569 4.918 4.350 -0.001 0.000 0.264 100 E C -1.761 175.055 176.600 0.360 0.000 0.886 100 E CA -0.800 55.930 56.400 0.549 0.000 0.752 100 E CB 1.835 31.725 29.700 0.317 0.000 1.133 100 E HN 0.664 nan 8.360 nan 0.000 0.414 101 V N 4.536 124.649 119.914 0.332 0.000 2.509 101 V HA 0.154 4.274 4.120 -0.001 0.000 0.284 101 V C 0.021 176.199 176.094 0.140 0.000 1.047 101 V CA -0.401 62.000 62.300 0.169 0.000 0.952 101 V CB 1.492 33.402 31.823 0.145 0.000 0.988 101 V HN 0.729 nan 8.190 nan 0.000 0.469 102 Q N 3.622 123.475 119.800 0.089 0.000 2.465 102 Q HA 0.383 4.722 4.340 -0.001 0.000 0.237 102 Q C -1.215 174.816 176.000 0.052 0.000 1.051 102 Q CA -0.396 55.453 55.803 0.076 0.000 0.874 102 Q CB 1.357 30.133 28.738 0.063 0.000 1.207 102 Q HN 0.645 nan 8.270 nan 0.000 0.508 103 V N 5.005 124.959 119.914 0.067 0.000 2.338 103 V HA 0.384 4.504 4.120 -0.001 0.000 0.255 103 V C 0.997 177.087 176.094 -0.008 0.000 1.082 103 V CA 0.723 63.057 62.300 0.057 0.000 0.951 103 V CB -0.256 31.642 31.823 0.125 0.000 1.102 103 V HN 1.043 nan 8.190 nan 0.000 0.489 104 G N 7.512 116.278 108.800 -0.057 0.000 2.552 104 G HA2 -0.205 3.755 3.960 -0.001 0.000 0.265 104 G HA3 -0.205 3.755 3.960 -0.001 0.000 0.265 104 G C -0.917 173.913 174.900 -0.117 0.000 1.234 104 G CA 0.130 45.140 45.100 -0.150 0.000 0.944 104 G HN 0.566 nan 8.290 nan 0.000 0.568 105 P HA 0.039 nan 4.420 nan 0.000 0.234 105 P C 0.867 178.071 177.300 -0.161 0.000 1.167 105 P CA 1.576 64.619 63.100 -0.094 0.000 0.763 105 P CB 0.063 31.726 31.700 -0.062 0.000 0.835 106 M N -0.289 119.208 119.600 -0.171 0.000 2.762 106 M HA 0.444 4.924 4.480 -0.001 0.000 0.306 106 M C -1.070 175.231 176.300 0.001 0.000 1.223 106 M CA -0.699 54.517 55.300 -0.141 0.000 0.896 106 M CB 2.416 34.922 32.600 -0.157 0.000 1.684 106 M HN -0.412 nan 8.290 nan 0.000 0.491 107 K N 2.336 122.750 120.400 0.023 0.000 2.502 107 K HA 0.527 4.847 4.320 -0.001 0.000 0.254 107 K C -1.729 174.982 176.600 0.184 0.000 0.947 107 K CA -0.654 55.710 56.287 0.129 0.000 0.834 107 K CB 2.221 34.836 32.500 0.192 0.000 1.112 107 K HN 0.532 nan 8.250 nan 0.000 0.427 108 V N 4.331 124.358 119.914 0.189 0.000 2.427 108 V HA 0.372 4.491 4.120 -0.001 0.000 0.286 108 V C -0.551 175.719 176.094 0.294 0.000 1.034 108 V CA -0.804 61.622 62.300 0.209 0.000 0.893 108 V CB 0.824 32.742 31.823 0.159 0.000 0.982 108 V HN 0.546 nan 8.190 nan 0.000 0.452 109 F N 5.528 125.538 119.950 0.099 0.000 2.443 109 F HA 0.742 5.269 4.527 -0.000 0.000 0.335 109 F C -0.368 175.421 175.800 -0.019 0.000 1.104 109 F CA -0.934 57.100 58.000 0.057 0.000 1.013 109 F CB 1.698 40.719 39.000 0.034 0.000 1.136 109 F HN 0.242 nan 8.300 nan 0.000 0.470 110 V N 4.836 124.218 119.914 -0.887 0.000 2.448 110 V HA 0.335 4.455 4.120 -0.001 0.000 0.295 110 V C -0.079 175.132 176.094 -1.471 0.000 1.025 110 V CA -0.756 60.947 62.300 -0.994 0.000 0.859 110 V CB 1.616 32.970 31.823 -0.781 0.000 0.988 110 V HN 0.850 nan 8.190 nan 0.000 0.431 111 T N 4.165 118.126 114.554 -0.988 0.000 2.884 111 T HA 0.106 4.456 4.350 -0.001 0.000 0.298 111 T C 1.209 175.610 174.700 -0.498 0.000 0.998 111 T CA -0.234 61.463 62.100 -0.672 0.000 1.124 111 T CB 1.149 69.825 68.868 -0.320 0.000 0.931 111 T HN 0.830 nan 8.240 nan 0.000 0.531 112 K N 2.070 122.237 120.400 -0.387 0.000 2.089 112 K HA -0.224 4.096 4.320 -0.001 0.000 0.210 112 K C 1.331 177.718 176.600 -0.356 0.000 1.048 112 K CA 1.880 57.961 56.287 -0.344 0.000 0.926 112 K CB -0.227 32.064 32.500 -0.349 0.000 0.714 112 K HN 0.626 nan 8.250 nan 0.000 0.448 113 H N -0.754 118.244 119.070 -0.119 0.000 2.538 113 H HA 0.152 4.707 4.556 -0.001 0.000 0.286 113 H C 0.456 175.722 175.328 -0.104 0.000 1.035 113 H CA 0.325 56.322 56.048 -0.086 0.000 1.169 113 H CB 0.421 30.143 29.762 -0.067 0.000 1.417 113 H HN 0.138 nan 8.280 nan 0.000 0.567 114 L N -0.173 120.994 121.223 -0.092 0.000 2.858 114 L HA 0.231 4.571 4.340 -0.001 0.000 0.251 114 L C 0.612 177.410 176.870 -0.119 0.000 1.149 114 L CA 0.243 55.018 54.840 -0.108 0.000 0.955 114 L CB 0.256 42.208 42.059 -0.178 0.000 1.289 114 L HN -0.005 nan 8.230 nan 0.000 0.542 115 M N -0.110 119.408 119.600 -0.136 0.000 2.356 115 M HA 0.455 4.935 4.480 -0.001 0.000 0.219 115 M C -1.954 174.332 176.300 -0.024 0.000 1.004 115 M CA -1.644 53.597 55.300 -0.098 0.000 1.427 115 M CB -0.463 32.052 32.600 -0.141 0.000 1.197 115 M HN -0.234 nan 8.290 nan 0.000 0.739 116 P HA 0.263 nan 4.420 nan 0.000 0.317 116 P C -0.696 176.632 177.300 0.045 0.000 1.307 116 P CA -0.029 63.086 63.100 0.025 0.000 0.749 116 P CB 0.820 32.537 31.700 0.028 0.000 1.377 117 Q N -0.489 119.340 119.800 0.049 0.000 2.388 117 Q HA -0.028 4.312 4.340 -0.001 0.000 0.204 117 Q C 1.618 177.656 176.000 0.063 0.000 0.946 117 Q CA 1.079 56.919 55.803 0.061 0.000 0.880 117 Q CB -0.528 28.241 28.738 0.051 0.000 0.997 117 Q HN 0.510 nan 8.270 nan 0.000 0.552 118 D N 0.610 121.040 120.400 0.051 0.000 2.417 118 D HA -0.154 4.485 4.640 -0.001 0.000 0.225 118 D C -0.094 176.247 176.300 0.069 0.000 0.983 118 D CA 0.452 54.482 54.000 0.049 0.000 0.949 118 D CB 0.033 40.855 40.800 0.036 0.000 0.879 118 D HN 0.104 nan 8.370 nan 0.000 0.520 119 L N 1.855 123.134 121.223 0.094 0.000 2.277 119 L HA 0.258 4.598 4.340 -0.001 0.000 0.284 119 L C 0.317 177.299 176.870 0.186 0.000 1.028 119 L CA -0.378 54.552 54.840 0.150 0.000 0.835 119 L CB 1.229 43.389 42.059 0.169 0.000 1.215 119 L HN -0.010 nan 8.230 nan 0.000 0.425 120 T N 1.334 115.978 114.554 0.149 0.000 2.902 120 T HA 0.553 4.903 4.350 -0.001 0.000 0.287 120 T C -0.413 174.324 174.700 0.062 0.000 1.048 120 T CA -0.473 61.692 62.100 0.107 0.000 0.941 120 T CB 0.968 69.857 68.868 0.035 0.000 1.432 120 T HN 0.312 nan 8.240 nan 0.000 0.586 121 F N 1.822 121.615 119.950 -0.263 0.000 2.499 121 F HA 0.570 5.096 4.527 -0.001 0.000 0.333 121 F C -0.834 174.778 175.800 -0.313 0.000 1.138 121 F CA -1.516 56.132 58.000 -0.587 0.000 0.945 121 F CB 1.126 39.706 39.000 -0.700 0.000 1.181 121 F HN 0.650 nan 8.300 nan 0.000 0.435 122 N N 4.642 122.814 118.700 -0.879 0.000 2.414 122 N HA 0.490 5.230 4.740 -0.001 0.000 0.256 122 N C 0.339 175.224 175.510 -1.041 0.000 1.029 122 N CA 0.429 53.035 53.050 -0.740 0.000 0.948 122 N CB 1.731 40.016 38.487 -0.337 0.000 1.102 122 N HN 0.755 nan 8.380 nan 0.000 0.496 123 A N 3.172 125.453 122.820 -0.897 0.000 1.843 123 A HA 0.151 4.470 4.320 -0.001 0.000 0.213 123 A C 1.529 178.969 177.584 -0.240 0.000 1.202 123 A CA 1.062 52.756 52.037 -0.571 0.000 0.607 123 A CB -1.054 17.763 19.000 -0.304 0.000 0.847 123 A HN 0.650 nan 8.150 nan 0.000 0.445 124 G N 1.030 109.719 108.800 -0.185 0.000 3.337 124 G HA2 0.309 4.269 3.960 -0.001 0.000 0.226 124 G HA3 0.309 4.269 3.960 -0.001 0.000 0.226 124 G C 0.438 175.286 174.900 -0.086 0.000 1.295 124 G CA 0.620 45.660 45.100 -0.101 0.000 1.427 124 G HN 0.676 nan 8.290 nan 0.000 0.535 125 S N -0.998 114.646 115.700 -0.093 0.000 2.638 125 S HA 0.560 5.030 4.470 -0.001 0.000 0.298 125 S C -0.498 174.094 174.600 -0.014 0.000 1.111 125 S CA -1.074 57.093 58.200 -0.055 0.000 1.027 125 S CB 2.370 65.531 63.200 -0.066 0.000 1.064 125 S HN 0.227 nan 8.310 nan 0.000 0.525 126 N N 1.728 120.428 118.700 -0.001 0.000 2.594 126 N HA 0.357 5.096 4.740 -0.001 0.000 0.280 126 N C -2.681 172.841 175.510 0.019 0.000 1.156 126 N CA -0.983 52.076 53.050 0.014 0.000 0.831 126 N CB 1.116 39.608 38.487 0.008 0.000 1.379 126 N HN 0.670 nan 8.380 nan 0.000 0.536 127 P HA 0.396 nan 4.420 nan 0.000 0.276 127 P C -2.910 174.429 177.300 0.066 0.000 1.261 127 P CA -1.157 61.973 63.100 0.050 0.000 0.800 127 P CB 0.103 31.837 31.700 0.056 0.000 1.066 128 P HA 0.031 nan 4.420 nan 0.000 0.262 128 P C -0.056 177.369 177.300 0.208 0.000 1.182 128 P CA 0.649 63.841 63.100 0.153 0.000 0.761 128 P CB 0.241 32.077 31.700 0.226 0.000 0.795 129 S N 2.553 118.359 115.700 0.176 0.000 2.794 129 S HA 0.641 5.111 4.470 -0.001 0.000 0.299 129 S C -1.640 173.104 174.600 0.241 0.000 1.179 129 S CA -0.639 57.707 58.200 0.243 0.000 0.838 129 S CB 1.050 64.328 63.200 0.131 0.000 1.206 129 S HN 0.207 nan 8.310 nan 0.000 0.523 130 Y N 0.920 121.346 120.300 0.210 0.000 2.349 130 Y HA 0.468 5.017 4.550 -0.001 0.000 0.324 130 Y C 0.245 176.217 175.900 0.121 0.000 1.005 130 Y CA -0.425 57.807 58.100 0.220 0.000 1.240 130 Y CB 1.705 40.333 38.460 0.279 0.000 1.117 130 Y HN 0.673 nan 8.280 nan 0.000 0.463 131 Q N 1.291 121.174 119.800 0.138 0.000 2.221 131 Q HA 0.637 4.977 4.340 -0.001 0.000 0.242 131 Q C -0.256 175.804 176.000 0.100 0.000 0.940 131 Q CA -0.432 55.427 55.803 0.093 0.000 0.896 131 Q CB 2.127 30.880 28.738 0.026 0.000 1.226 131 Q HN 0.666 nan 8.270 nan 0.000 0.463 132 S N -0.819 114.924 115.700 0.073 0.000 3.132 132 S HA 0.332 4.801 4.470 -0.001 0.000 0.322 132 S C 0.448 175.071 174.600 0.037 0.000 1.124 132 S CA -0.192 58.045 58.200 0.062 0.000 0.906 132 S CB 1.008 64.248 63.200 0.066 0.000 1.349 132 S HN 0.542 nan 8.310 nan 0.000 0.686 133 S N 1.007 116.725 115.700 0.030 0.000 2.362 133 S HA 0.043 4.513 4.470 -0.001 0.000 0.221 133 S C 1.300 175.910 174.600 0.017 0.000 1.032 133 S CA 1.306 59.518 58.200 0.019 0.000 0.973 133 S CB -0.386 62.823 63.200 0.015 0.000 0.849 133 S HN 0.779 nan 8.310 nan 0.000 0.465 134 E N -0.249 119.962 120.200 0.018 0.000 2.606 134 E HA 0.232 4.581 4.350 -0.001 0.000 0.224 134 E C -0.764 175.847 176.600 0.019 0.000 0.930 134 E CA -0.217 56.192 56.400 0.015 0.000 1.125 134 E CB 0.318 30.023 29.700 0.009 0.000 1.123 134 E HN 0.182 nan 8.360 nan 0.000 0.522 135 D N 1.136 121.553 120.400 0.028 0.000 2.217 135 D HA 0.422 5.062 4.640 -0.001 0.000 0.248 135 D C -0.814 175.516 176.300 0.050 0.000 1.008 135 D CA -0.565 53.456 54.000 0.035 0.000 0.914 135 D CB 2.876 43.700 40.800 0.040 0.000 1.182 135 D HN -0.128 nan 8.370 nan 0.000 0.451 136 V N 2.517 122.460 119.914 0.049 0.000 2.655 136 V HA 0.355 4.474 4.120 -0.001 0.000 0.301 136 V C -0.340 175.792 176.094 0.063 0.000 1.082 136 V CA -0.622 61.717 62.300 0.066 0.000 0.899 136 V CB 1.906 33.756 31.823 0.045 0.000 1.014 136 V HN 0.392 nan 8.190 nan 0.000 0.429 137 I N 4.394 125.030 120.570 0.110 0.000 2.406 137 I HA 0.738 4.908 4.170 -0.001 0.000 0.290 137 I C 0.270 176.462 176.117 0.125 0.000 0.999 137 I CA 0.123 61.462 61.300 0.066 0.000 1.124 137 I CB 2.205 40.221 38.000 0.026 0.000 1.289 137 I HN 0.682 nan 8.210 nan 0.000 0.441 138 T N 3.993 118.579 114.554 0.053 0.000 2.587 138 T HA 0.467 4.816 4.350 -0.001 0.000 0.282 138 T C 1.223 175.945 174.700 0.037 0.000 1.018 138 T CA -0.656 61.499 62.100 0.092 0.000 1.120 138 T CB 0.648 69.567 68.868 0.084 0.000 1.538 138 T HN 0.270 nan 8.240 nan 0.000 0.480 139 I N 1.288 121.889 120.570 0.053 0.000 2.704 139 I HA -0.242 3.927 4.170 -0.001 0.000 0.162 139 I C 2.372 178.489 176.117 0.000 0.000 0.923 139 I CA 1.232 62.553 61.300 0.035 0.000 1.277 139 I CB -0.403 37.621 38.000 0.040 0.000 1.025 139 I HN 0.503 nan 8.210 nan 0.000 0.395 140 K N 1.387 121.789 120.400 0.003 0.000 2.366 140 K HA -0.110 4.209 4.320 -0.001 0.000 0.202 140 K C 0.861 177.444 176.600 -0.028 0.000 1.045 140 K CA 0.858 57.140 56.287 -0.009 0.000 0.934 140 K CB -1.099 31.400 32.500 -0.002 0.000 0.746 140 K HN 0.642 nan 8.250 nan 0.000 0.470 141 S N 1.826 117.501 115.700 -0.041 0.000 2.575 141 S HA 0.036 4.505 4.470 -0.001 0.000 0.295 141 S C 0.129 174.672 174.600 -0.094 0.000 1.267 141 S CA -0.348 57.815 58.200 -0.063 0.000 1.074 141 S CB 0.362 63.519 63.200 -0.073 0.000 0.829 141 S HN 0.116 nan 8.310 nan 0.000 0.497 142 R N 2.349 122.807 120.500 -0.070 0.000 2.340 142 R HA 0.552 4.892 4.340 -0.001 0.000 0.300 142 R C -0.207 176.042 176.300 -0.085 0.000 1.069 142 R CA -0.169 55.891 56.100 -0.068 0.000 0.984 142 R CB 0.473 30.749 30.300 -0.039 0.000 1.003 142 R HN 0.648 nan 8.270 nan 0.000 0.459 143 I N 1.619 122.131 120.570 -0.097 0.000 3.002 143 I HA 0.443 4.613 4.170 -0.001 0.000 0.310 143 I C -0.157 175.946 176.117 -0.024 0.000 1.087 143 I CA -1.176 60.070 61.300 -0.089 0.000 1.017 143 I CB 2.379 40.266 38.000 -0.189 0.000 1.226 143 I HN 0.433 nan 8.210 nan 0.000 0.443 144 R N 3.508 124.013 120.500 0.009 0.000 2.409 144 R HA 0.708 5.048 4.340 -0.001 0.000 0.313 144 R C -1.991 174.346 176.300 0.061 0.000 0.953 144 R CA -0.358 55.765 56.100 0.038 0.000 0.849 144 R CB 1.569 31.895 30.300 0.043 0.000 1.171 144 R HN 0.466 nan 8.270 nan 0.000 0.458 145 V N 3.646 123.605 119.914 0.076 0.000 2.881 145 V HA 0.426 4.546 4.120 -0.001 0.000 0.316 145 V C -0.481 175.662 176.094 0.082 0.000 1.070 145 V CA -0.874 61.480 62.300 0.090 0.000 0.976 145 V CB 2.030 33.922 31.823 0.114 0.000 1.038 145 V HN 0.699 nan 8.190 nan 0.000 0.446 146 K N 2.954 123.397 120.400 0.072 0.000 2.425 146 K HA 0.507 4.827 4.320 -0.001 0.000 0.259 146 K C -0.835 175.803 176.600 0.062 0.000 0.978 146 K CA -0.546 55.781 56.287 0.067 0.000 0.883 146 K CB 0.880 33.413 32.500 0.056 0.000 1.110 146 K HN 0.634 nan 8.250 nan 0.000 0.436 147 I N 5.444 126.061 120.570 0.077 0.000 2.574 147 I HA -0.077 4.093 4.170 -0.001 0.000 0.291 147 I C 1.315 177.468 176.117 0.061 0.000 1.131 147 I CA 0.002 61.347 61.300 0.075 0.000 1.352 147 I CB 0.480 38.538 38.000 0.097 0.000 1.431 147 I HN 0.717 nan 8.210 nan 0.000 0.543 148 E N 4.587 124.812 120.200 0.041 0.000 2.107 148 E HA 0.019 4.368 4.350 -0.001 0.000 0.191 148 E C 0.959 177.581 176.600 0.036 0.000 0.982 148 E CA 0.471 56.890 56.400 0.032 0.000 0.809 148 E CB 0.296 30.004 29.700 0.013 0.000 0.756 148 E HN 0.792 nan 8.360 nan 0.000 0.459 149 G N -0.674 108.150 108.800 0.039 0.000 2.720 149 G HA2 0.396 4.356 3.960 -0.001 0.000 0.295 149 G HA3 0.396 4.356 3.960 -0.001 0.000 0.295 149 G C -1.247 173.674 174.900 0.035 0.000 1.437 149 G CA -0.597 44.524 45.100 0.035 0.000 0.886 149 G HN 0.063 nan 8.290 nan 0.000 0.509 150 C N 0.483 119.792 119.300 0.016 0.000 2.435 150 C HA 0.801 5.260 4.460 -0.001 0.000 0.333 150 C C -0.073 174.919 174.990 0.004 0.000 1.202 150 C CA -0.401 58.615 59.018 -0.004 0.000 1.830 150 C CB 0.285 27.986 27.740 -0.064 0.000 2.326 150 C HN 0.565 nan 8.230 nan 0.000 0.507 151 I N 2.798 123.381 120.570 0.023 0.000 2.531 151 I HA 0.266 4.436 4.170 -0.001 0.000 0.283 151 I C 0.225 176.368 176.117 0.043 0.000 1.083 151 I CA 0.064 61.386 61.300 0.037 0.000 1.071 151 I CB 1.365 39.407 38.000 0.070 0.000 1.210 151 I HN 0.688 nan 8.210 nan 0.000 0.450 152 S N 5.071 120.775 115.700 0.007 0.000 2.603 152 S HA 0.616 5.085 4.470 -0.001 0.000 0.268 152 S C -0.444 174.176 174.600 0.033 0.000 1.317 152 S CA -0.472 57.729 58.200 0.003 0.000 1.012 152 S CB 2.008 65.187 63.200 -0.036 0.000 0.926 152 S HN 0.755 nan 8.310 nan 0.000 0.539 153 Q N 1.229 121.051 119.800 0.037 0.000 2.507 153 Q HA 0.362 4.702 4.340 -0.001 0.000 0.248 153 Q C -0.287 175.730 176.000 0.028 0.000 0.941 153 Q CA -0.507 55.325 55.803 0.048 0.000 1.003 153 Q CB 1.045 29.846 28.738 0.106 0.000 1.517 153 Q HN 0.776 nan 8.270 nan 0.000 0.443 154 V N 1.734 121.653 119.914 0.009 0.000 0.689 154 V HA -0.426 3.694 4.120 -0.001 0.000 0.092 154 V C 0.523 176.593 176.094 -0.040 0.000 0.797 154 V CA 2.228 64.524 62.300 -0.007 0.000 3.102 154 V CB -1.848 29.980 31.823 0.009 0.000 0.200 154 V HN 1.165 nan 8.190 nan 0.000 0.111 155 S N 0.961 116.629 115.700 -0.053 0.000 2.312 155 S HA 0.702 5.171 4.470 -0.001 0.000 0.211 155 S C -0.391 174.099 174.600 -0.184 0.000 1.315 155 S CA 0.432 58.556 58.200 -0.125 0.000 1.267 155 S CB 0.529 63.670 63.200 -0.098 0.000 1.072 155 S HN 2.172 nan 8.310 nan 0.000 0.490 156 S N 0.311 115.913 115.700 -0.163 0.000 2.643 156 S HA 0.710 5.179 4.470 -0.001 0.000 0.266 156 S C -1.501 173.089 174.600 -0.016 0.000 1.130 156 S CA -1.077 57.057 58.200 -0.109 0.000 0.817 156 S CB 0.476 63.687 63.200 0.018 0.000 1.107 156 S HN 0.406 nan 8.310 nan 0.000 0.471 157 I N 1.620 122.207 120.570 0.028 0.000 2.607 157 I HA 0.468 4.637 4.170 -0.001 0.000 0.290 157 I C -0.903 175.033 176.117 -0.302 0.000 1.129 157 I CA -0.503 60.776 61.300 -0.036 0.000 1.042 157 I CB 2.129 40.168 38.000 0.065 0.000 1.242 157 I HN 0.696 nan 8.210 nan 0.000 0.421 158 H N 3.739 122.850 119.070 0.069 0.000 2.754 158 H HA 0.907 5.463 4.556 -0.001 0.000 0.352 158 H C -0.674 174.686 175.328 0.054 0.000 1.213 158 H CA -0.956 55.134 56.048 0.070 0.000 1.244 158 H CB 2.464 32.267 29.762 0.068 0.000 1.843 158 H HN 0.699 nan 8.280 nan 0.000 0.587 159 A N 1.015 123.955 122.820 0.199 0.000 2.590 159 A HA 0.435 4.754 4.320 -0.001 0.000 0.294 159 A C -1.414 176.257 177.584 0.143 0.000 1.046 159 A CA -0.652 51.462 52.037 0.129 0.000 0.684 159 A CB 0.931 19.973 19.000 0.070 0.000 1.279 159 A HN 0.493 nan 8.150 nan 0.000 0.415 160 I N 1.364 121.993 120.570 0.098 0.000 2.392 160 I HA 0.628 4.798 4.170 -0.001 0.000 0.295 160 I C 0.785 176.912 176.117 0.017 0.000 0.985 160 I CA -0.408 60.925 61.300 0.055 0.000 1.221 160 I CB 1.922 39.941 38.000 0.032 0.000 1.366 160 I HN 0.808 nan 8.210 nan 0.000 0.467 161 G N 3.106 111.893 108.800 -0.022 0.000 2.605 161 G HA2 0.665 4.625 3.960 -0.001 0.000 0.296 161 G HA3 0.665 4.625 3.960 -0.001 0.000 0.296 161 G C -1.081 173.782 174.900 -0.063 0.000 1.304 161 G CA -0.488 44.607 45.100 -0.009 0.000 0.941 161 G HN 0.638 nan 8.290 nan 0.000 0.475 162 S N -1.151 114.533 115.700 -0.027 0.000 2.607 162 S HA 0.674 5.143 4.470 -0.001 0.000 0.303 162 S C 0.265 174.867 174.600 0.005 0.000 1.086 162 S CA -0.754 57.422 58.200 -0.042 0.000 0.995 162 S CB 1.657 64.838 63.200 -0.031 0.000 1.084 162 S HN 1.208 nan 8.310 nan 0.000 0.507 163 I N -2.143 118.428 120.570 0.001 0.000 3.426 163 I HA 0.490 4.660 4.170 -0.001 0.000 0.329 163 I C 0.652 176.781 176.117 0.020 0.000 1.553 163 I CA -0.500 60.824 61.300 0.039 0.000 1.019 163 I CB 0.198 38.253 38.000 0.091 0.000 1.376 163 I HN 0.640 nan 8.210 nan 0.000 0.525 164 K N 1.114 121.517 120.400 0.005 0.000 2.374 164 K HA 0.201 4.520 4.320 -0.001 0.000 0.196 164 K C 0.589 177.194 176.600 0.008 0.000 1.023 164 K CA 0.068 56.357 56.287 0.003 0.000 1.103 164 K CB 0.584 33.081 32.500 -0.005 0.000 0.848 164 K HN 0.364 nan 8.250 nan 0.000 0.528 165 E N 0.675 120.888 120.200 0.021 0.000 3.466 165 E HA 0.116 4.466 4.350 -0.001 0.000 0.265 165 E C -0.346 176.264 176.600 0.017 0.000 1.291 165 E CA -0.222 56.196 56.400 0.031 0.000 1.226 165 E CB 0.318 30.053 29.700 0.058 0.000 1.404 165 E HN 0.132 nan 8.360 nan 0.000 0.697 166 D N -0.584 119.840 120.400 0.041 0.000 2.332 166 D HA 0.169 4.809 4.640 -0.001 0.000 0.252 166 D C -0.367 175.965 176.300 0.052 0.000 1.050 166 D CA -0.338 53.615 54.000 -0.079 0.000 0.970 166 D CB 0.682 41.385 40.800 -0.162 0.000 1.141 166 D HN 0.379 nan 8.370 nan 0.000 0.485 167 Y N -0.997 119.309 120.300 0.011 0.000 3.589 167 Y HA -0.234 4.316 4.550 -0.001 0.000 0.218 167 Y C -0.305 175.603 175.900 0.014 0.000 1.234 167 Y CA 0.127 58.233 58.100 0.010 0.000 1.576 167 Y CB -1.704 36.761 38.460 0.008 0.000 1.487 167 Y HN 0.219 nan 8.280 nan 0.000 0.616 168 L N -0.539 120.729 121.223 0.074 0.000 2.438 168 L HA 0.816 5.155 4.340 -0.001 0.000 0.270 168 L C 0.590 177.484 176.870 0.039 0.000 0.972 168 L CA 0.030 54.910 54.840 0.067 0.000 0.831 168 L CB 2.168 44.268 42.059 0.068 0.000 1.273 168 L HN 0.346 nan 8.230 nan 0.000 0.405 169 G N 1.716 110.540 108.800 0.040 0.000 2.470 169 G HA2 0.377 4.336 3.960 -0.001 0.000 0.145 169 G HA3 0.377 4.336 3.960 -0.001 0.000 0.145 169 G C -1.284 173.619 174.900 0.005 0.000 1.223 169 G CA 0.096 45.213 45.100 0.029 0.000 1.058 169 G HN 0.781 nan 8.290 nan 0.000 0.469 170 A N -0.471 122.347 122.820 -0.004 0.000 2.250 170 A HA 0.923 5.242 4.320 -0.001 0.000 0.283 170 A C 0.313 177.894 177.584 -0.005 0.000 1.206 170 A CA 0.425 52.451 52.037 -0.018 0.000 0.840 170 A CB -0.038 18.952 19.000 -0.016 0.000 1.220 170 A HN 1.624 nan 8.150 nan 0.000 0.505 171 I N 0.000 120.565 120.570 -0.009 0.000 2.984 171 I HA 0.000 4.170 4.170 -0.001 0.000 0.288 171 I CA 0.000 61.300 61.300 -0.001 0.000 1.566 171 I CB 0.000 38.001 38.000 0.001 0.000 1.214 171 I HN 0.000 nan 8.210 nan 0.000 0.494