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 2gdg_1_C DATA FIRST_RESID 1 DATA SEQUENCE PMFIVNTNVP RASVPEGFLS ELTQQLAQAT GKPAQYIAVH VVPDQLMTFS DATA SEQUENCE GTNDPCALCS LHSIGKIGGA QNRNYSKLLC GLLSDRLHIS PDRVYINYYD DATA SEQUENCE MNAANVGWNG STFA 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.346 177.300 0.076 0.000 1.155 1 P CA 0.000 63.111 63.100 0.018 0.000 0.800 1 P CB 0.000 31.691 31.700 -0.015 0.000 0.726 2 M N 0.210 119.893 119.600 0.138 0.000 2.326 2 M HA 0.774 5.258 4.480 0.007 0.000 0.292 2 M C -1.748 174.717 176.300 0.275 0.000 1.081 2 M CA -0.626 54.778 55.300 0.174 0.000 0.919 2 M CB 2.803 35.478 32.600 0.125 0.000 1.634 2 M HN 0.240 nan 8.290 nan 0.000 0.451 3 F N 4.178 124.169 119.950 0.067 0.000 2.507 3 F HA 0.819 5.349 4.527 0.007 0.000 0.325 3 F C -1.858 173.983 175.800 0.069 0.000 1.116 3 F CA -1.423 56.606 58.000 0.049 0.000 0.930 3 F CB 1.408 40.396 39.000 -0.019 0.000 1.146 3 F HN 0.655 nan 8.300 nan 0.000 0.447 4 I N 6.352 126.609 120.570 -0.522 0.000 2.498 4 I HA 0.509 4.683 4.170 0.007 0.000 0.290 4 I C -1.253 174.420 176.117 -0.740 0.000 1.032 4 I CA -1.104 59.918 61.300 -0.463 0.000 1.073 4 I CB 2.128 40.011 38.000 -0.196 0.000 1.251 4 I HN 0.242 nan 8.210 nan 0.000 0.426 5 V N 5.785 125.358 119.914 -0.568 0.000 2.487 5 V HA 0.420 4.544 4.120 0.007 0.000 0.298 5 V C -0.423 175.535 176.094 -0.226 0.000 1.028 5 V CA -0.713 61.363 62.300 -0.372 0.000 0.860 5 V CB 1.830 33.532 31.823 -0.203 0.000 0.991 5 V HN 0.674 nan 8.190 nan 0.000 0.427 6 N N 2.451 121.060 118.700 -0.151 0.000 2.372 6 N HA 0.638 5.382 4.740 0.007 0.000 0.291 6 N C -0.698 174.790 175.510 -0.036 0.000 1.024 6 N CA -0.245 52.744 53.050 -0.101 0.000 0.873 6 N CB 2.560 40.999 38.487 -0.079 0.000 1.206 6 N HN 0.685 nan 8.380 nan 0.000 0.486 7 T N -0.118 114.422 114.554 -0.024 0.000 2.853 7 T HA 0.174 4.528 4.350 0.007 0.000 0.311 7 T C -0.053 174.647 174.700 -0.001 0.000 1.307 7 T CA -0.683 61.416 62.100 -0.002 0.000 1.019 7 T CB 0.815 69.681 68.868 -0.004 0.000 1.264 7 T HN 0.583 nan 8.240 nan 0.000 0.497 8 N N 1.957 120.661 118.700 0.006 0.000 2.336 8 N HA 0.090 4.834 4.740 0.007 0.000 0.189 8 N C 0.418 175.928 175.510 -0.001 0.000 1.113 8 N CA -0.063 52.991 53.050 0.006 0.000 0.858 8 N CB -0.225 38.271 38.487 0.014 0.000 0.970 8 N HN 0.302 nan 8.380 nan 0.000 0.471 9 V N 1.912 121.821 119.914 -0.008 0.000 2.811 9 V HA 0.186 4.310 4.120 0.007 0.000 0.302 9 V C -1.939 174.147 176.094 -0.013 0.000 1.063 9 V CA -1.064 61.228 62.300 -0.014 0.000 1.088 9 V CB 0.965 32.768 31.823 -0.034 0.000 0.982 9 V HN 0.139 nan 8.190 nan 0.000 0.485 10 P HA 0.241 nan 4.420 nan 0.000 0.276 10 P C 0.337 177.631 177.300 -0.010 0.000 1.244 10 P CA -0.531 62.566 63.100 -0.006 0.000 0.801 10 P CB 0.571 32.269 31.700 -0.003 0.000 1.006 11 R N 2.933 123.433 120.500 -0.001 0.000 2.105 11 R HA -0.150 4.194 4.340 0.007 0.000 0.239 11 R C 1.707 178.005 176.300 -0.002 0.000 1.135 11 R CA 2.293 58.395 56.100 0.004 0.000 0.967 11 R CB -1.693 28.614 30.300 0.013 0.000 0.861 11 R HN 0.497 nan 8.270 nan 0.000 0.442 12 A N -0.949 121.870 122.820 -0.002 0.000 2.168 12 A HA 0.036 4.360 4.320 0.007 0.000 0.215 12 A C 1.917 179.493 177.584 -0.013 0.000 1.152 12 A CA 1.275 53.310 52.037 -0.003 0.000 0.716 12 A CB -0.262 18.738 19.000 0.000 0.000 0.794 12 A HN 0.369 nan 8.150 nan 0.000 0.465 13 S N -0.646 115.040 115.700 -0.023 0.000 2.562 13 S HA 0.114 4.588 4.470 0.007 0.000 0.221 13 S C 0.522 175.063 174.600 -0.098 0.000 0.975 13 S CA -0.007 58.171 58.200 -0.036 0.000 0.918 13 S CB -0.071 63.115 63.200 -0.023 0.000 0.772 13 S HN 0.247 nan 8.310 nan 0.000 0.531 14 V N 4.064 123.921 119.914 -0.097 0.000 2.461 14 V HA 0.226 4.350 4.120 0.007 0.000 0.275 14 V C -2.264 173.768 176.094 -0.104 0.000 1.047 14 V CA -1.953 60.241 62.300 -0.176 0.000 0.955 14 V CB 0.605 32.387 31.823 -0.069 0.000 0.988 14 V HN 0.115 nan 8.190 nan 0.000 0.471 15 P HA 0.079 nan 4.420 nan 0.000 0.268 15 P C -0.197 177.137 177.300 0.056 0.000 1.205 15 P CA -0.045 63.041 63.100 -0.023 0.000 0.771 15 P CB 0.491 32.177 31.700 -0.023 0.000 0.858 16 E N 1.973 122.202 120.200 0.049 0.000 2.152 16 E HA 0.346 4.700 4.350 0.007 0.000 0.285 16 E C 0.708 177.358 176.600 0.083 0.000 1.043 16 E CA 0.144 56.585 56.400 0.069 0.000 0.839 16 E CB -0.091 29.632 29.700 0.038 0.000 1.069 16 E HN 0.753 nan 8.360 nan 0.000 0.399 17 G N 4.288 113.156 108.800 0.113 0.000 2.425 17 G HA2 -0.256 3.708 3.960 0.007 0.000 0.177 17 G HA3 -0.256 3.708 3.960 0.007 0.000 0.177 17 G C 0.416 175.430 174.900 0.190 0.000 0.999 17 G CA -0.016 45.149 45.100 0.109 0.000 0.723 17 G HN 0.590 nan 8.290 nan 0.000 0.491 18 F N 1.462 121.428 119.950 0.025 0.000 2.216 18 F HA 0.186 4.717 4.527 0.007 0.000 0.300 18 F C 2.211 178.042 175.800 0.051 0.000 1.085 18 F CA 1.787 59.806 58.000 0.032 0.000 1.326 18 F CB -0.127 38.891 39.000 0.030 0.000 1.027 18 F HN 0.138 nan 8.300 nan 0.000 0.497 19 L N -0.737 120.524 121.223 0.063 0.000 2.156 19 L HA -0.121 4.223 4.340 0.007 0.000 0.208 19 L C 2.526 179.364 176.870 -0.054 0.000 1.095 19 L CA 1.438 56.244 54.840 -0.057 0.000 0.770 19 L CB -1.172 40.911 42.059 0.040 0.000 0.914 19 L HN -0.036 nan 8.230 nan 0.000 0.439 20 S N -0.822 114.877 115.700 -0.001 0.000 2.368 20 S HA -0.225 4.249 4.470 0.007 0.000 0.224 20 S C 1.944 176.527 174.600 -0.029 0.000 1.029 20 S CA 1.264 59.460 58.200 -0.007 0.000 0.988 20 S CB -0.184 63.026 63.200 0.017 0.000 0.838 20 S HN 0.495 nan 8.310 nan 0.000 0.462 21 E N 1.029 121.211 120.200 -0.030 0.000 2.085 21 E HA -0.154 4.200 4.350 0.007 0.000 0.194 21 E C 1.921 178.450 176.600 -0.119 0.000 0.994 21 E CA 1.000 57.371 56.400 -0.048 0.000 0.801 21 E CB -0.171 29.538 29.700 0.014 0.000 0.743 21 E HN 0.422 nan 8.360 nan 0.000 0.453 22 L N 0.274 121.357 121.223 -0.234 0.000 2.093 22 L HA -0.150 4.194 4.340 0.007 0.000 0.208 22 L C 2.606 179.396 176.870 -0.133 0.000 1.085 22 L CA 1.386 56.079 54.840 -0.245 0.000 0.755 22 L CB -0.408 41.471 42.059 -0.300 0.000 0.904 22 L HN 0.227 nan 8.230 nan 0.000 0.435 23 T N -1.043 113.459 114.554 -0.087 0.000 2.684 23 T HA -0.217 4.137 4.350 0.007 0.000 0.267 23 T C 1.900 176.568 174.700 -0.053 0.000 1.036 23 T CA 1.196 63.265 62.100 -0.051 0.000 1.148 23 T CB -0.097 68.754 68.868 -0.028 0.000 0.863 23 T HN 0.286 nan 8.240 nan 0.000 0.436 24 Q N 0.563 120.333 119.800 -0.049 0.000 2.172 24 Q HA 0.051 4.395 4.340 0.007 0.000 0.200 24 Q C 2.468 178.440 176.000 -0.046 0.000 0.964 24 Q CA 0.908 56.689 55.803 -0.038 0.000 0.855 24 Q CB -0.233 28.490 28.738 -0.025 0.000 0.918 24 Q HN 0.529 nan 8.270 nan 0.000 0.444 25 Q N 0.033 119.793 119.800 -0.066 0.000 2.297 25 Q HA 0.038 4.382 4.340 0.007 0.000 0.204 25 Q C 2.067 178.015 176.000 -0.087 0.000 0.962 25 Q CA 0.558 56.320 55.803 -0.068 0.000 0.879 25 Q CB 0.166 28.852 28.738 -0.088 0.000 0.947 25 Q HN 0.365 nan 8.270 nan 0.000 0.462 26 L N -0.251 120.900 121.223 -0.120 0.000 2.341 26 L HA 0.031 4.375 4.340 0.007 0.000 0.214 26 L C 2.175 178.992 176.870 -0.088 0.000 1.115 26 L CA 0.473 55.223 54.840 -0.149 0.000 0.820 26 L CB -0.229 41.728 42.059 -0.170 0.000 0.944 26 L HN 0.060 nan 8.230 nan 0.000 0.452 27 A N -0.483 122.305 122.820 -0.054 0.000 1.930 27 A HA -0.216 4.108 4.320 0.007 0.000 0.215 27 A C 2.219 179.793 177.584 -0.016 0.000 1.176 27 A CA 1.326 53.347 52.037 -0.027 0.000 0.632 27 A CB -0.317 18.671 19.000 -0.019 0.000 0.819 27 A HN 0.448 nan 8.150 nan 0.000 0.445 28 Q N -0.470 119.321 119.800 -0.016 0.000 2.083 28 Q HA -0.050 4.294 4.340 0.007 0.000 0.198 28 Q C 2.101 178.109 176.000 0.013 0.000 0.969 28 Q CA 1.427 57.229 55.803 -0.002 0.000 0.838 28 Q CB -0.284 28.450 28.738 -0.007 0.000 0.900 28 Q HN 0.555 nan 8.270 nan 0.000 0.436 29 A N 0.251 123.087 122.820 0.027 0.000 1.930 29 A HA -0.101 4.223 4.320 0.007 0.000 0.215 29 A C 2.148 179.826 177.584 0.157 0.000 1.176 29 A CA 1.660 53.761 52.037 0.106 0.000 0.632 29 A CB -0.650 18.429 19.000 0.132 0.000 0.819 29 A HN 0.611 nan 8.150 nan 0.000 0.445 30 T N -5.028 109.570 114.554 0.073 0.000 3.065 30 T HA 0.393 4.747 4.350 0.007 0.000 0.252 30 T C 1.496 176.218 174.700 0.036 0.000 1.099 30 T CA 1.151 63.297 62.100 0.077 0.000 1.063 30 T CB 0.217 69.058 68.868 -0.045 0.000 0.948 30 T HN 1.642 nan 8.240 nan 0.000 0.506 31 G N 1.473 110.286 108.800 0.022 0.000 2.205 31 G HA2 -0.228 3.736 3.960 0.007 0.000 0.261 31 G HA3 -0.228 3.736 3.960 0.007 0.000 0.261 31 G C 0.103 175.000 174.900 -0.005 0.000 0.980 31 G CA 0.099 45.205 45.100 0.009 0.000 0.632 31 G HN 0.606 nan 8.290 nan 0.000 0.533 32 K N 1.314 121.706 120.400 -0.014 0.000 2.174 32 K HA 0.408 4.732 4.320 0.007 0.000 0.275 32 K C -2.171 174.445 176.600 0.026 0.000 1.015 32 K CA -1.735 54.544 56.287 -0.014 0.000 0.933 32 K CB 0.818 33.293 32.500 -0.043 0.000 1.025 32 K HN 0.088 nan 8.250 nan 0.000 0.463 33 P HA -0.137 nan 4.420 nan 0.000 0.268 33 P C 0.066 177.393 177.300 0.045 0.000 1.189 33 P CA 0.321 63.465 63.100 0.074 0.000 0.771 33 P CB 0.461 32.243 31.700 0.137 0.000 0.822 34 A N 1.870 124.695 122.820 0.008 0.000 2.206 34 A HA -0.153 4.171 4.320 0.007 0.000 0.211 34 A C 2.049 179.605 177.584 -0.047 0.000 1.158 34 A CA 0.874 52.903 52.037 -0.014 0.000 0.761 34 A CB -0.883 18.106 19.000 -0.019 0.000 0.801 34 A HN 0.674 nan 8.150 nan 0.000 0.473 35 Q N -1.494 118.240 119.800 -0.109 0.000 2.119 35 Q HA -0.157 4.187 4.340 0.007 0.000 0.201 35 Q C 0.614 176.388 176.000 -0.376 0.000 0.972 35 Q CA 1.344 56.979 55.803 -0.280 0.000 0.847 35 Q CB -0.102 28.379 28.738 -0.428 0.000 0.903 35 Q HN 0.699 nan 8.270 nan 0.000 0.433 36 Y N -0.012 120.220 120.300 -0.113 0.000 2.493 36 Y HA 0.307 4.861 4.550 0.006 0.000 0.275 36 Y C 0.029 175.857 175.900 -0.119 0.000 1.183 36 Y CA -0.232 57.753 58.100 -0.192 0.000 1.258 36 Y CB 0.476 38.787 38.460 -0.248 0.000 1.108 36 Y HN 0.010 nan 8.280 nan 0.000 0.521 37 I N 0.711 121.308 120.570 0.045 0.000 2.353 37 I HA 0.475 4.649 4.170 0.007 0.000 0.293 37 I C 0.042 176.185 176.117 0.043 0.000 0.992 37 I CA -0.716 60.610 61.300 0.043 0.000 1.268 37 I CB 1.135 39.145 38.000 0.017 0.000 1.387 37 I HN -0.026 nan 8.210 nan 0.000 0.478 38 A N 6.399 129.260 122.820 0.069 0.000 2.355 38 A HA 0.841 5.165 4.320 0.007 0.000 0.317 38 A C -0.982 176.663 177.584 0.103 0.000 1.094 38 A CA -0.480 51.602 52.037 0.074 0.000 0.764 38 A CB 1.636 20.683 19.000 0.079 0.000 1.230 38 A HN 0.437 nan 8.150 nan 0.000 0.448 39 V N 2.383 122.355 119.914 0.098 0.000 2.789 39 V HA 0.517 4.641 4.120 0.007 0.000 0.311 39 V C -0.695 175.490 176.094 0.152 0.000 1.073 39 V CA -0.433 61.947 62.300 0.134 0.000 0.921 39 V CB 1.985 33.865 31.823 0.096 0.000 1.009 39 V HN 1.021 nan 8.190 nan 0.000 0.426 40 H N 2.698 121.763 119.070 -0.008 0.000 2.934 40 H HA 0.745 5.305 4.556 0.007 0.000 0.340 40 H C -2.093 173.208 175.328 -0.044 0.000 1.008 40 H CA -0.497 55.539 56.048 -0.020 0.000 1.317 40 H CB 2.139 31.883 29.762 -0.030 0.000 1.670 40 H HN 0.464 nan 8.280 nan 0.000 0.516 41 V N 5.984 125.988 119.914 0.150 0.000 2.540 41 V HA 0.275 4.399 4.120 0.007 0.000 0.302 41 V C -0.504 175.598 176.094 0.013 0.000 1.035 41 V CA -0.738 61.577 62.300 0.024 0.000 0.873 41 V CB 1.807 33.732 31.823 0.171 0.000 0.992 41 V HN 0.546 nan 8.190 nan 0.000 0.428 42 V N 7.108 126.967 119.914 -0.092 0.000 2.340 42 V HA 0.391 4.515 4.120 0.007 0.000 0.277 42 V C -2.115 173.963 176.094 -0.027 0.000 1.017 42 V CA -1.233 61.032 62.300 -0.059 0.000 0.820 42 V CB 1.464 33.197 31.823 -0.150 0.000 1.028 42 V HN 0.721 nan 8.190 nan 0.000 0.436 43 P HA 0.347 nan 4.420 nan 0.000 0.297 43 P C -0.246 177.056 177.300 0.003 0.000 1.307 43 P CA -0.062 63.039 63.100 0.002 0.000 0.773 43 P CB 0.842 32.547 31.700 0.008 0.000 1.265 44 D N -2.554 117.847 120.400 0.002 0.000 2.837 44 D HA -0.117 4.527 4.640 0.007 0.000 0.230 44 D C -0.056 176.247 176.300 0.006 0.000 1.152 44 D CA 1.056 55.059 54.000 0.005 0.000 0.736 44 D CB -0.712 40.093 40.800 0.008 0.000 1.084 44 D HN 0.385 nan 8.370 nan 0.000 0.429 45 Q N -0.014 119.788 119.800 0.004 0.000 2.260 45 Q HA 0.383 4.727 4.340 0.007 0.000 0.242 45 Q C 0.400 176.407 176.000 0.011 0.000 0.932 45 Q CA -0.771 55.036 55.803 0.006 0.000 0.891 45 Q CB 1.228 29.967 28.738 0.002 0.000 1.222 45 Q HN 0.232 nan 8.270 nan 0.000 0.453 46 L N 4.151 125.381 121.223 0.011 0.000 2.462 46 L HA 0.199 4.543 4.340 0.007 0.000 0.283 46 L C -0.580 176.301 176.870 0.018 0.000 1.166 46 L CA 0.697 55.545 54.840 0.013 0.000 0.964 46 L CB -0.724 41.341 42.059 0.011 0.000 1.294 46 L HN 0.569 nan 8.230 nan 0.000 0.449 47 M N 2.540 122.155 119.600 0.025 0.000 2.520 47 M HA 0.758 5.242 4.480 0.007 0.000 0.283 47 M C -0.699 175.630 176.300 0.047 0.000 1.237 47 M CA -0.621 54.700 55.300 0.036 0.000 0.885 47 M CB 2.172 34.800 32.600 0.046 0.000 1.727 47 M HN 0.304 nan 8.290 nan 0.000 0.468 48 T N -1.158 113.428 114.554 0.052 0.000 2.916 48 T HA 0.816 5.170 4.350 0.007 0.000 0.292 48 T C -1.467 173.297 174.700 0.107 0.000 1.055 48 T CA -0.571 61.571 62.100 0.070 0.000 1.009 48 T CB 2.191 71.084 68.868 0.040 0.000 1.118 48 T HN 0.634 nan 8.240 nan 0.000 0.497 49 F N 1.308 121.244 119.950 -0.023 0.000 2.562 49 F HA 0.516 5.047 4.527 0.007 0.000 0.319 49 F C 0.553 176.333 175.800 -0.032 0.000 1.154 49 F CA -0.580 57.393 58.000 -0.044 0.000 0.931 49 F CB 1.540 40.482 39.000 -0.096 0.000 1.198 49 F HN 0.924 nan 8.300 nan 0.000 0.444 50 S N 3.011 118.757 115.700 0.076 0.000 3.561 50 S HA -0.144 4.330 4.470 0.007 0.000 0.318 50 S C 1.067 175.707 174.600 0.065 0.000 1.181 50 S CA 1.146 59.409 58.200 0.105 0.000 0.916 50 S CB -1.902 61.427 63.200 0.215 0.000 0.966 50 S HN 2.218 nan 8.310 nan 0.000 0.550 51 G N -0.139 108.684 108.800 0.039 0.000 2.162 51 G HA2 -0.267 3.697 3.960 0.007 0.000 0.260 51 G HA3 -0.267 3.697 3.960 0.007 0.000 0.260 51 G C 0.152 175.077 174.900 0.041 0.000 0.976 51 G CA 0.940 46.057 45.100 0.029 0.000 0.655 51 G HN 1.823 nan 8.290 nan 0.000 0.533 52 T N -2.411 112.180 114.554 0.062 0.000 2.930 52 T HA 0.587 4.942 4.350 0.007 0.000 0.290 52 T C 0.518 175.250 174.700 0.052 0.000 1.052 52 T CA 0.021 62.150 62.100 0.048 0.000 1.017 52 T CB 1.689 70.584 68.868 0.044 0.000 1.137 52 T HN 0.490 nan 8.240 nan 0.000 0.511 53 N N -0.276 118.445 118.700 0.035 0.000 2.279 53 N HA 0.167 4.911 4.740 0.007 0.000 0.226 53 N C -0.763 174.759 175.510 0.020 0.000 1.126 53 N CA -0.438 52.630 53.050 0.030 0.000 0.846 53 N CB -0.204 38.295 38.487 0.021 0.000 1.050 53 N HN 0.486 nan 8.380 nan 0.000 0.502 54 D N 1.353 121.763 120.400 0.016 0.000 2.360 54 D HA 0.216 4.860 4.640 0.007 0.000 0.242 54 D C -2.231 174.062 176.300 -0.011 0.000 1.184 54 D CA -1.375 52.623 54.000 -0.002 0.000 0.930 54 D CB 0.170 40.962 40.800 -0.014 0.000 1.161 54 D HN 0.116 nan 8.370 nan 0.000 0.447 55 P HA 0.023 nan 4.420 nan 0.000 0.264 55 P C -0.527 176.736 177.300 -0.062 0.000 1.183 55 P CA 0.057 63.141 63.100 -0.028 0.000 0.763 55 P CB 0.310 31.997 31.700 -0.023 0.000 0.807 56 C N 1.105 120.379 119.300 -0.043 0.000 3.318 56 C HA 0.957 5.421 4.460 0.007 0.000 0.322 56 C C -1.219 173.764 174.990 -0.012 0.000 1.398 56 C CA -0.985 57.991 59.018 -0.071 0.000 1.339 56 C CB 1.175 28.921 27.740 0.009 0.000 1.668 56 C HN 0.681 nan 8.230 nan 0.000 0.462 57 A N 0.868 123.690 122.820 0.003 0.000 2.547 57 A HA 0.815 5.139 4.320 0.007 0.000 0.297 57 A C -1.690 175.955 177.584 0.100 0.000 1.056 57 A CA -0.453 51.609 52.037 0.041 0.000 0.688 57 A CB 1.032 20.050 19.000 0.030 0.000 1.282 57 A HN 1.137 nan 8.150 nan 0.000 0.400 58 L N 1.462 122.736 121.223 0.085 0.000 2.349 58 L HA 0.586 4.930 4.340 0.007 0.000 0.278 58 L C -0.745 176.139 176.870 0.023 0.000 0.996 58 L CA -0.496 54.414 54.840 0.117 0.000 0.825 58 L CB 1.519 43.647 42.059 0.115 0.000 1.243 58 L HN 0.815 nan 8.230 nan 0.000 0.412 59 C N 0.822 120.136 119.300 0.024 0.000 2.913 59 C HA 0.845 5.309 4.460 0.007 0.000 0.322 59 C C 0.012 174.968 174.990 -0.056 0.000 1.292 59 C CA -0.672 58.288 59.018 -0.097 0.000 1.649 59 C CB 2.236 29.938 27.740 -0.063 0.000 2.139 59 C HN 0.791 nan 8.230 nan 0.000 0.475 60 S N 0.395 116.033 115.700 -0.103 0.000 2.536 60 S HA 0.710 5.184 4.470 0.007 0.000 0.271 60 S C -1.624 173.045 174.600 0.115 0.000 1.134 60 S CA -0.363 57.851 58.200 0.023 0.000 0.897 60 S CB 1.632 64.940 63.200 0.180 0.000 1.094 60 S HN 0.614 nan 8.310 nan 0.000 0.473 61 L N 4.037 125.296 121.223 0.060 0.000 2.349 61 L HA 0.559 4.903 4.340 0.007 0.000 0.278 61 L C -1.229 175.714 176.870 0.122 0.000 0.996 61 L CA -0.023 54.939 54.840 0.204 0.000 0.825 61 L CB 0.854 43.027 42.059 0.190 0.000 1.243 61 L HN 0.737 nan 8.230 nan 0.000 0.412 62 H N 3.063 122.260 119.070 0.212 0.000 2.469 62 H HA 0.690 5.250 4.556 0.006 0.000 0.342 62 H C -0.952 174.437 175.328 0.102 0.000 1.115 62 H CA -0.641 55.525 56.048 0.197 0.000 1.204 62 H CB 2.213 32.039 29.762 0.108 0.000 1.492 62 H HN 0.607 nan 8.280 nan 0.000 0.499 63 S N 2.412 118.227 115.700 0.192 0.000 2.550 63 S HA 0.354 4.828 4.470 0.007 0.000 0.270 63 S C -0.934 173.688 174.600 0.037 0.000 1.145 63 S CA -0.753 57.486 58.200 0.065 0.000 0.852 63 S CB 1.161 64.381 63.200 0.034 0.000 1.119 63 S HN 0.512 nan 8.310 nan 0.000 0.465 64 I N 4.087 124.616 120.570 -0.068 0.000 2.294 64 I HA 0.506 4.680 4.170 0.007 0.000 0.295 64 I C 1.045 177.115 176.117 -0.078 0.000 1.098 64 I CA 0.665 61.911 61.300 -0.090 0.000 1.277 64 I CB -0.070 37.793 38.000 -0.229 0.000 1.434 64 I HN 1.035 nan 8.210 nan 0.000 0.498 65 G N 5.698 114.484 108.800 -0.023 0.000 2.725 65 G HA2 -0.222 3.742 3.960 0.007 0.000 0.220 65 G HA3 -0.222 3.742 3.960 0.007 0.000 0.220 65 G C 0.238 175.144 174.900 0.011 0.000 1.357 65 G CA -0.622 44.468 45.100 -0.016 0.000 0.866 65 G HN 0.582 nan 8.290 nan 0.000 0.548 66 K N -2.036 118.375 120.400 0.018 0.000 3.088 66 K HA -0.176 4.148 4.320 0.007 0.000 0.273 66 K C 0.354 177.035 176.600 0.136 0.000 1.111 66 K CA 1.728 58.054 56.287 0.066 0.000 0.803 66 K CB -1.583 30.969 32.500 0.086 0.000 1.226 66 K HN 0.906 nan 8.250 nan 0.000 0.485 67 I N 0.222 120.838 120.570 0.077 0.000 2.466 67 I HA 0.646 4.820 4.170 0.007 0.000 0.289 67 I C 0.843 176.949 176.117 -0.018 0.000 1.026 67 I CA -0.079 61.271 61.300 0.083 0.000 1.078 67 I CB 1.868 39.927 38.000 0.099 0.000 1.249 67 I HN 0.283 nan 8.210 nan 0.000 0.429 68 G N 3.145 111.883 108.800 -0.103 0.000 2.322 68 G HA2 0.384 4.348 3.960 0.007 0.000 0.295 68 G HA3 0.384 4.348 3.960 0.007 0.000 0.295 68 G C 0.381 175.177 174.900 -0.174 0.000 1.369 68 G CA -0.101 44.934 45.100 -0.108 0.000 0.821 68 G HN 0.705 nan 8.290 nan 0.000 0.536 69 G N 0.265 108.985 108.800 -0.132 0.000 2.628 69 G HA2 0.113 4.077 3.960 0.007 0.000 0.217 69 G HA3 0.113 4.077 3.960 0.007 0.000 0.217 69 G C 2.141 176.927 174.900 -0.190 0.000 1.240 69 G CA 3.109 48.127 45.100 -0.138 0.000 0.792 69 G HN 1.781 nan 8.290 nan 0.000 0.593 70 A N -0.008 122.708 122.820 -0.172 0.000 1.908 70 A HA -0.129 4.195 4.320 0.007 0.000 0.218 70 A C 2.390 179.787 177.584 -0.312 0.000 1.181 70 A CA 2.197 54.118 52.037 -0.194 0.000 0.627 70 A CB -0.517 18.392 19.000 -0.151 0.000 0.818 70 A HN 0.516 nan 8.150 nan 0.000 0.445 71 Q N -0.596 118.979 119.800 -0.376 0.000 2.167 71 Q HA -0.135 4.209 4.340 0.007 0.000 0.202 71 Q C 1.745 177.135 176.000 -1.017 0.000 0.970 71 Q CA 1.378 56.774 55.803 -0.679 0.000 0.855 71 Q CB -0.143 28.270 28.738 -0.542 0.000 0.911 71 Q HN 0.639 nan 8.270 nan 0.000 0.438 72 N N 0.376 118.663 118.700 -0.689 0.000 2.216 72 N HA -0.077 4.667 4.740 0.007 0.000 0.183 72 N C 1.423 176.640 175.510 -0.488 0.000 1.017 72 N CA 0.920 53.474 53.050 -0.826 0.000 0.861 72 N CB -0.055 37.944 38.487 -0.813 0.000 0.986 72 N HN 0.186 nan 8.380 nan 0.000 0.428 73 R N 0.601 120.902 120.500 -0.331 0.000 2.081 73 R HA 0.034 4.378 4.340 0.007 0.000 0.235 73 R C 1.406 177.604 176.300 -0.170 0.000 1.131 73 R CA 1.006 56.999 56.100 -0.179 0.000 0.960 73 R CB -0.228 29.990 30.300 -0.138 0.000 0.856 73 R HN 0.294 nan 8.270 nan 0.000 0.436 74 N N 0.170 118.704 118.700 -0.278 0.000 2.142 74 N HA -0.156 4.588 4.740 0.007 0.000 0.186 74 N C 1.631 177.073 175.510 -0.113 0.000 1.023 74 N CA 1.301 54.222 53.050 -0.215 0.000 0.852 74 N CB -0.379 37.933 38.487 -0.290 0.000 0.998 74 N HN 0.239 nan 8.380 nan 0.000 0.424 75 Y N 1.575 121.818 120.300 -0.094 0.000 2.293 75 Y HA 0.036 4.590 4.550 0.006 0.000 0.291 75 Y C 2.578 178.512 175.900 0.056 0.000 1.137 75 Y CA 0.100 58.181 58.100 -0.032 0.000 1.202 75 Y CB -0.798 37.666 38.460 0.007 0.000 0.990 75 Y HN 0.004 nan 8.280 nan 0.000 0.537 76 S N -0.263 115.560 115.700 0.204 0.000 2.383 76 S HA -0.168 4.306 4.470 0.007 0.000 0.227 76 S C 2.075 176.746 174.600 0.118 0.000 1.026 76 S CA 1.251 59.583 58.200 0.221 0.000 0.981 76 S CB -0.118 63.197 63.200 0.193 0.000 0.818 76 S HN 0.457 nan 8.310 nan 0.000 0.472 77 K N 0.987 121.425 120.400 0.064 0.000 2.025 77 K HA -0.060 4.264 4.320 0.007 0.000 0.207 77 K C 2.194 178.820 176.600 0.044 0.000 1.049 77 K CA 1.099 57.409 56.287 0.039 0.000 0.933 77 K CB -0.282 32.223 32.500 0.008 0.000 0.714 77 K HN 0.253 nan 8.250 nan 0.000 0.438 78 L N 1.365 122.617 121.223 0.048 0.000 2.046 78 L HA -0.095 4.249 4.340 0.007 0.000 0.208 78 L C 1.925 178.809 176.870 0.023 0.000 1.077 78 L CA 1.545 56.405 54.840 0.033 0.000 0.747 78 L CB -0.192 41.889 42.059 0.037 0.000 0.896 78 L HN 0.225 nan 8.230 nan 0.000 0.432 79 L N -1.981 119.260 121.223 0.030 0.000 2.209 79 L HA -0.122 4.222 4.340 0.007 0.000 0.207 79 L C 2.479 179.404 176.870 0.091 0.000 1.094 79 L CA 0.497 55.342 54.840 0.008 0.000 0.790 79 L CB -0.507 41.528 42.059 -0.039 0.000 0.932 79 L HN 0.322 nan 8.230 nan 0.000 0.447 80 C N 0.189 119.546 119.300 0.095 0.000 2.422 80 C HA -0.073 4.392 4.460 0.007 0.000 0.279 80 C C 2.842 177.867 174.990 0.060 0.000 1.305 80 C CA 0.998 60.065 59.018 0.080 0.000 1.757 80 C CB -1.370 26.409 27.740 0.065 0.000 1.962 80 C HN 0.689 nan 8.230 nan 0.000 0.499 81 G N 0.322 109.154 108.800 0.053 0.000 2.394 81 G HA2 -0.102 3.862 3.960 0.007 0.000 0.215 81 G HA3 -0.102 3.862 3.960 0.007 0.000 0.215 81 G C 1.546 176.478 174.900 0.054 0.000 1.165 81 G CA 0.461 45.586 45.100 0.041 0.000 0.784 81 G HN 0.497 nan 8.290 nan 0.000 0.535 82 L N -0.051 121.219 121.223 0.079 0.000 2.012 82 L HA -0.057 4.287 4.340 0.007 0.000 0.210 82 L C 2.875 179.854 176.870 0.182 0.000 1.073 82 L CA 0.836 55.760 54.840 0.140 0.000 0.748 82 L CB -0.404 41.753 42.059 0.164 0.000 0.891 82 L HN 0.162 nan 8.230 nan 0.000 0.431 83 L N -1.398 119.925 121.223 0.167 0.000 2.156 83 L HA -0.154 4.190 4.340 0.007 0.000 0.208 83 L C 2.775 179.642 176.870 -0.006 0.000 1.095 83 L CA 0.955 55.867 54.840 0.121 0.000 0.770 83 L CB -0.385 41.751 42.059 0.128 0.000 0.914 83 L HN 0.238 nan 8.230 nan 0.000 0.439 84 S N -0.310 115.394 115.700 0.007 0.000 2.357 84 S HA -0.158 4.316 4.470 0.007 0.000 0.221 84 S C 1.592 176.157 174.600 -0.059 0.000 1.031 84 S CA 1.334 59.525 58.200 -0.016 0.000 0.982 84 S CB -0.057 63.149 63.200 0.009 0.000 0.853 84 S HN 0.366 nan 8.310 nan 0.000 0.458 85 D N 0.746 121.120 120.400 -0.044 0.000 2.149 85 D HA 0.041 4.685 4.640 0.007 0.000 0.201 85 D C 2.310 178.467 176.300 -0.238 0.000 0.972 85 D CA 0.802 54.757 54.000 -0.075 0.000 0.835 85 D CB -0.072 40.724 40.800 -0.007 0.000 0.966 85 D HN 0.284 nan 8.370 nan 0.000 0.476 86 R N -0.146 120.211 120.500 -0.239 0.000 2.090 86 R HA 0.200 4.544 4.340 0.007 0.000 0.219 86 R C 1.981 177.928 176.300 -0.588 0.000 1.100 86 R CA 0.358 56.242 56.100 -0.360 0.000 0.991 86 R CB -0.196 29.938 30.300 -0.277 0.000 0.893 86 R HN 0.254 nan 8.270 nan 0.000 0.443 87 L N 0.321 121.243 121.223 -0.502 0.000 2.693 87 L HA 0.205 4.549 4.340 0.007 0.000 0.235 87 L C -0.304 176.401 176.870 -0.274 0.000 1.127 87 L CA -0.097 54.509 54.840 -0.389 0.000 0.914 87 L CB -0.088 41.807 42.059 -0.274 0.000 1.193 87 L HN 0.286 nan 8.230 nan 0.000 0.502 88 H N -0.463 118.565 119.070 -0.070 0.000 2.839 88 H HA -0.106 4.454 4.556 0.007 0.000 0.298 88 H C 0.063 175.358 175.328 -0.055 0.000 1.224 88 H CA 0.579 56.595 56.048 -0.053 0.000 1.144 88 H CB -2.062 27.669 29.762 -0.051 0.000 1.372 88 H HN 0.309 nan 8.280 nan 0.000 0.408 89 I N 0.605 121.167 120.570 -0.013 0.000 2.392 89 I HA 0.141 4.315 4.170 0.007 0.000 0.295 89 I C 1.016 177.106 176.117 -0.046 0.000 0.985 89 I CA -0.324 60.955 61.300 -0.035 0.000 1.221 89 I CB 1.713 39.684 38.000 -0.049 0.000 1.366 89 I HN 0.117 nan 8.210 nan 0.000 0.467 90 S N 6.558 122.213 115.700 -0.075 0.000 2.549 90 S HA 0.169 4.643 4.470 0.007 0.000 0.283 90 S C -1.538 172.990 174.600 -0.121 0.000 1.320 90 S CA -1.050 57.099 58.200 -0.085 0.000 1.058 90 S CB 0.876 64.012 63.200 -0.107 0.000 0.882 90 S HN 0.358 nan 8.310 nan 0.000 0.498 91 P HA -0.107 nan 4.420 nan 0.000 0.219 91 P C 0.632 177.853 177.300 -0.130 0.000 1.146 91 P CA 1.000 64.058 63.100 -0.070 0.000 0.808 91 P CB -0.027 31.658 31.700 -0.025 0.000 0.779 92 D N -1.453 118.846 120.400 -0.168 0.000 2.363 92 D HA -0.090 4.554 4.640 0.007 0.000 0.226 92 D C 0.936 176.903 176.300 -0.555 0.000 1.020 92 D CA 0.481 54.350 54.000 -0.218 0.000 0.892 92 D CB -0.535 40.195 40.800 -0.117 0.000 0.900 92 D HN 0.168 nan 8.370 nan 0.000 0.531 93 R N -0.047 120.045 120.500 -0.681 0.000 2.700 93 R HA 0.341 4.685 4.340 0.007 0.000 0.399 93 R C -0.943 174.787 176.300 -0.950 0.000 1.115 93 R CA -0.261 55.023 56.100 -1.360 0.000 1.058 93 R CB 1.513 31.332 30.300 -0.800 0.000 1.389 93 R HN -0.012 nan 8.270 nan 0.000 0.582 94 V N 0.883 120.464 119.914 -0.555 0.000 2.588 94 V HA 0.405 4.529 4.120 0.007 0.000 0.304 94 V C -0.803 175.291 176.094 -0.001 0.000 1.042 94 V CA -0.796 61.405 62.300 -0.165 0.000 0.877 94 V CB 2.000 33.801 31.823 -0.037 0.000 0.996 94 V HN 0.184 nan 8.190 nan 0.000 0.425 95 Y N 4.278 124.696 120.300 0.197 0.000 2.393 95 Y HA 0.690 5.244 4.550 0.006 0.000 0.341 95 Y C -0.057 175.877 175.900 0.057 0.000 0.988 95 Y CA -0.972 57.218 58.100 0.150 0.000 1.078 95 Y CB 2.288 40.842 38.460 0.156 0.000 1.203 95 Y HN 0.441 nan 8.280 nan 0.000 0.453 96 I N 3.843 124.515 120.570 0.169 0.000 2.439 96 I HA 0.237 4.411 4.170 0.007 0.000 0.285 96 I C -1.008 174.888 176.117 -0.369 0.000 1.021 96 I CA -0.770 60.471 61.300 -0.098 0.000 1.091 96 I CB 1.234 39.140 38.000 -0.157 0.000 1.242 96 I HN 0.587 nan 8.210 nan 0.000 0.439 97 N N 5.417 123.916 118.700 -0.335 0.000 2.455 97 N HA 0.358 5.102 4.740 0.007 0.000 0.280 97 N C -1.230 173.852 175.510 -0.713 0.000 1.055 97 N CA -0.229 52.548 53.050 -0.455 0.000 0.961 97 N CB 1.231 39.547 38.487 -0.284 0.000 1.121 97 N HN 0.318 nan 8.380 nan 0.000 0.476 98 Y N 1.595 121.652 120.300 -0.405 0.000 2.341 98 Y HA 0.356 4.910 4.550 0.006 0.000 0.337 98 Y C -0.540 175.024 175.900 -0.561 0.000 1.014 98 Y CA -0.510 57.405 58.100 -0.308 0.000 1.111 98 Y CB 0.950 39.350 38.460 -0.101 0.000 1.194 98 Y HN 0.374 nan 8.280 nan 0.000 0.462 99 Y N 1.398 121.685 120.300 -0.022 0.000 2.338 99 Y HA 0.236 4.790 4.550 0.006 0.000 0.333 99 Y C -0.551 175.376 175.900 0.046 0.000 0.968 99 Y CA -1.430 56.646 58.100 -0.039 0.000 1.123 99 Y CB 1.447 39.782 38.460 -0.209 0.000 1.165 99 Y HN 0.492 nan 8.280 nan 0.000 0.452 100 D N 4.211 124.714 120.400 0.170 0.000 2.380 100 D HA 0.205 4.849 4.640 0.007 0.000 0.230 100 D C -0.547 175.835 176.300 0.138 0.000 1.154 100 D CA -0.231 53.845 54.000 0.126 0.000 0.859 100 D CB 0.617 41.462 40.800 0.076 0.000 1.045 100 D HN 0.296 nan 8.370 nan 0.000 0.495 101 M N 2.901 122.586 119.600 0.141 0.000 2.211 101 M HA 0.168 4.652 4.480 0.007 0.000 0.356 101 M C 0.590 176.934 176.300 0.074 0.000 1.216 101 M CA -0.473 54.902 55.300 0.126 0.000 1.134 101 M CB 0.629 33.310 32.600 0.135 0.000 1.564 101 M HN 0.354 nan 8.290 nan 0.000 0.463 102 N N 1.431 120.176 118.700 0.075 0.000 2.492 102 N HA 0.137 4.881 4.740 0.007 0.000 0.260 102 N C 0.620 176.171 175.510 0.068 0.000 1.215 102 N CA 0.313 53.399 53.050 0.059 0.000 0.923 102 N CB 1.207 39.728 38.487 0.058 0.000 1.092 102 N HN 0.725 nan 8.380 nan 0.000 0.448 103 A N 3.785 126.642 122.820 0.062 0.000 1.978 103 A HA -0.100 4.224 4.320 0.007 0.000 0.220 103 A C 2.006 179.687 177.584 0.160 0.000 1.170 103 A CA 1.871 53.975 52.037 0.111 0.000 0.636 103 A CB -0.688 18.371 19.000 0.098 0.000 0.810 103 A HN 0.795 nan 8.150 nan 0.000 0.448 104 A N -0.439 122.445 122.820 0.105 0.000 2.172 104 A HA -0.059 4.265 4.320 0.007 0.000 0.216 104 A C 1.400 179.037 177.584 0.088 0.000 1.154 104 A CA 1.228 53.320 52.037 0.091 0.000 0.701 104 A CB -0.315 18.723 19.000 0.062 0.000 0.789 104 A HN 0.476 nan 8.150 nan 0.000 0.465 105 N N -0.353 118.404 118.700 0.097 0.000 2.251 105 N HA 0.194 4.938 4.740 0.007 0.000 0.217 105 N C -0.863 174.711 175.510 0.106 0.000 1.124 105 N CA 0.291 53.391 53.050 0.083 0.000 0.843 105 N CB 1.040 39.569 38.487 0.071 0.000 1.024 105 N HN 0.139 nan 8.380 nan 0.000 0.501 106 V N 0.266 120.281 119.914 0.168 0.000 2.407 106 V HA 0.580 4.704 4.120 0.007 0.000 0.291 106 V C 0.591 176.834 176.094 0.248 0.000 1.018 106 V CA -1.104 61.333 62.300 0.228 0.000 0.842 106 V CB 1.445 33.458 31.823 0.316 0.000 0.996 106 V HN 0.105 nan 8.190 nan 0.000 0.426 107 G N 3.103 111.999 108.800 0.160 0.000 2.420 107 G HA2 0.552 4.516 3.960 0.007 0.000 0.284 107 G HA3 0.552 4.516 3.960 0.007 0.000 0.284 107 G C -1.551 173.467 174.900 0.196 0.000 1.177 107 G CA -0.352 44.809 45.100 0.102 0.000 0.841 107 G HN 0.815 nan 8.290 nan 0.000 0.527 108 W N 1.885 123.093 121.300 -0.154 0.000 3.818 108 W HA 0.378 5.040 4.660 0.003 0.000 0.283 108 W C -0.012 176.418 176.519 -0.148 0.000 1.265 108 W CA -0.833 56.439 57.345 -0.122 0.000 1.226 108 W CB 0.429 29.799 29.460 -0.150 0.000 1.281 108 W HN 0.801 nan 8.180 nan 0.000 0.539 109 N N 3.841 121.970 118.700 -0.952 0.000 2.735 109 N HA -0.212 4.532 4.740 0.007 0.000 0.248 109 N C 0.927 176.155 175.510 -0.471 0.000 1.083 109 N CA 1.741 54.230 53.050 -0.934 0.000 0.703 109 N CB -1.017 36.548 38.487 -1.536 0.000 1.005 109 N HN 1.788 nan 8.380 nan 0.000 0.550 110 G N -1.689 106.937 108.800 -0.290 0.000 2.155 110 G HA2 -0.291 3.673 3.960 0.007 0.000 0.257 110 G HA3 -0.291 3.673 3.960 0.007 0.000 0.257 110 G C -0.058 174.752 174.900 -0.150 0.000 0.983 110 G CA 1.086 46.078 45.100 -0.180 0.000 0.676 110 G HN 0.836 nan 8.290 nan 0.000 0.528 111 S N -1.897 113.707 115.700 -0.161 0.000 2.973 111 S HA 0.884 5.358 4.470 0.007 0.000 0.317 111 S C -0.017 174.514 174.600 -0.115 0.000 1.196 111 S CA 1.051 59.181 58.200 -0.116 0.000 0.894 111 S CB 1.341 64.465 63.200 -0.127 0.000 1.292 111 S HN 1.483 nan 8.310 nan 0.000 0.614 112 T N -0.774 113.718 114.554 -0.104 0.000 2.916 112 T HA 0.642 4.996 4.350 0.007 0.000 0.292 112 T C -0.105 174.512 174.700 -0.137 0.000 1.064 112 T CA -0.478 61.571 62.100 -0.085 0.000 1.011 112 T CB 0.746 69.627 68.868 0.022 0.000 1.152 112 T HN 0.333 nan 8.240 nan 0.000 0.510 113 F N 1.029 121.032 119.950 0.088 0.000 2.748 113 F HA 0.580 5.110 4.527 0.005 0.000 0.299 113 F C 1.462 177.280 175.800 0.031 0.000 1.154 113 F CA 0.567 58.599 58.000 0.053 0.000 1.446 113 F CB -0.245 38.748 39.000 -0.012 0.000 1.112 113 F HN 0.973 nan 8.300 nan 0.000 0.584 114 A N 0.000 122.913 122.820 0.156 0.000 2.254 114 A HA 0.000 4.324 4.320 0.007 0.000 0.244 114 A CA 0.000 52.095 52.037 0.097 0.000 0.836 114 A CB 0.000 19.055 19.000 0.092 0.000 0.831 114 A HN 0.000 nan 8.150 nan 0.000 0.486