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 2q3q_1_B DATA FIRST_RESID 1 DATA SEQUENCE STLKGALSVK FDVKCPADKF FSAFVEDTNR PFEKNGKTEI EAVDLVKKTX DATA SEQUENCE TIQXSGSEIQ KYFKTLKGSI AVTPIGVGDG SHVVWTFHFE KVHKDIDDPH DATA SEQUENCE SIIDESVKYF KKLDEAILNF 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.623 174.600 0.038 0.000 1.055 1 S CA 0.000 58.216 58.200 0.027 0.000 1.107 1 S CB 0.000 63.214 63.200 0.024 0.000 0.593 2 T N 3.461 118.044 114.554 0.048 0.000 2.978 2 T HA 0.219 4.570 4.350 0.002 0.000 0.262 2 T C 1.499 176.249 174.700 0.083 0.000 1.063 2 T CA 1.197 63.333 62.100 0.060 0.000 1.140 2 T CB -0.314 68.588 68.868 0.057 0.000 0.886 2 T HN 0.558 nan 8.240 nan 0.000 0.470 3 L N -0.178 121.099 121.223 0.089 0.000 2.354 3 L HA 0.303 4.644 4.340 0.002 0.000 0.212 3 L C 0.926 177.901 176.870 0.175 0.000 1.091 3 L CA 0.342 55.259 54.840 0.128 0.000 0.828 3 L CB -0.066 42.060 42.059 0.113 0.000 0.973 3 L HN -0.017 nan 8.230 nan 0.000 0.461 4 K N 1.569 122.025 120.400 0.094 0.000 2.312 4 K HA 0.468 4.790 4.320 0.002 0.000 0.287 4 K C 0.064 176.615 176.600 -0.082 0.000 1.062 4 K CA -0.109 56.188 56.287 0.016 0.000 0.934 4 K CB 1.190 33.682 32.500 -0.013 0.000 1.027 4 K HN 0.104 nan 8.250 nan 0.000 0.478 5 G N 0.701 109.271 108.800 -0.383 0.000 2.682 5 G HA2 0.728 4.689 3.960 0.002 0.000 0.290 5 G HA3 0.728 4.689 3.960 0.002 0.000 0.290 5 G C -1.838 172.221 174.900 -1.401 0.000 1.425 5 G CA -0.727 44.028 45.100 -0.574 0.000 0.807 5 G HN 0.613 nan 8.290 nan 0.000 0.482 6 A N -0.886 121.479 122.820 -0.759 0.000 2.539 6 A HA 0.841 5.162 4.320 0.002 0.000 0.296 6 A C -1.957 175.548 177.584 -0.131 0.000 1.073 6 A CA -0.577 51.102 52.037 -0.596 0.000 0.700 6 A CB 2.146 20.887 19.000 -0.431 0.000 1.296 6 A HN 1.599 nan 8.150 nan 0.000 0.405 7 L N 0.968 122.192 121.223 0.002 0.000 2.438 7 L HA 0.793 5.134 4.340 0.002 0.000 0.270 7 L C -0.433 176.400 176.870 -0.062 0.000 0.972 7 L CA 0.199 55.066 54.840 0.044 0.000 0.831 7 L CB 2.063 44.200 42.059 0.129 0.000 1.273 7 L HN 0.812 nan 8.230 nan 0.000 0.405 8 S N 3.487 119.151 115.700 -0.060 0.000 2.547 8 S HA 0.848 5.319 4.470 0.002 0.000 0.281 8 S C -1.761 172.852 174.600 0.023 0.000 1.118 8 S CA -0.476 57.674 58.200 -0.084 0.000 0.947 8 S CB 1.749 64.877 63.200 -0.119 0.000 1.053 8 S HN 0.691 nan 8.310 nan 0.000 0.482 9 V N 4.734 124.702 119.914 0.089 0.000 2.735 9 V HA 0.728 4.849 4.120 0.002 0.000 0.310 9 V C -0.982 175.252 176.094 0.233 0.000 1.061 9 V CA -0.685 61.727 62.300 0.188 0.000 0.913 9 V CB 1.797 33.777 31.823 0.261 0.000 1.005 9 V HN 0.955 nan 8.190 nan 0.000 0.428 10 K N 6.290 126.803 120.400 0.187 0.000 2.323 10 K HA 0.709 5.031 4.320 0.002 0.000 0.259 10 K C -1.399 175.317 176.600 0.194 0.000 0.947 10 K CA -0.481 55.856 56.287 0.083 0.000 0.819 10 K CB 1.490 33.987 32.500 -0.004 0.000 1.109 10 K HN 0.689 nan 8.250 nan 0.000 0.429 11 F N -0.274 119.684 119.950 0.014 0.000 2.923 11 F HA 0.584 5.112 4.527 0.001 0.000 0.323 11 F C -1.490 174.308 175.800 -0.004 0.000 1.189 11 F CA -1.166 56.841 58.000 0.011 0.000 0.930 11 F CB 1.073 40.077 39.000 0.006 0.000 1.414 11 F HN 0.253 nan 8.300 nan 0.000 0.496 12 D N 0.724 121.221 120.400 0.161 0.000 2.433 12 D HA 0.646 5.287 4.640 0.002 0.000 0.236 12 D C -0.860 175.434 176.300 -0.009 0.000 1.026 12 D CA -0.304 53.669 54.000 -0.046 0.000 0.884 12 D CB 2.398 43.176 40.800 -0.037 0.000 1.384 12 D HN 0.747 nan 8.370 nan 0.000 0.477 13 V N -1.566 118.217 119.914 -0.218 0.000 3.102 13 V HA 0.535 4.656 4.120 0.002 0.000 0.312 13 V C 0.629 176.596 176.094 -0.212 0.000 1.135 13 V CA -0.825 61.336 62.300 -0.231 0.000 1.022 13 V CB 2.179 33.658 31.823 -0.575 0.000 1.056 13 V HN 0.423 nan 8.190 nan 0.000 0.436 14 K N 0.036 120.358 120.400 -0.130 0.000 2.243 14 K HA 0.226 4.547 4.320 0.002 0.000 0.201 14 K C 0.747 177.305 176.600 -0.070 0.000 1.051 14 K CA 0.585 56.822 56.287 -0.084 0.000 0.970 14 K CB -0.091 32.391 32.500 -0.030 0.000 0.755 14 K HN 0.696 nan 8.250 nan 0.000 0.465 15 C N 3.221 122.488 119.300 -0.055 0.000 2.705 15 C HA 0.147 4.608 4.460 0.002 0.000 0.382 15 C C -1.877 173.109 174.990 -0.006 0.000 1.322 15 C CA -1.317 57.720 59.018 0.032 0.000 2.290 15 C CB 0.253 28.120 27.740 0.211 0.000 2.650 15 C HN 0.307 nan 8.230 nan 0.000 0.695 16 P HA 0.214 nan 4.420 nan 0.000 0.281 16 P C -0.064 177.293 177.300 0.095 0.000 1.249 16 P CA 0.059 63.180 63.100 0.034 0.000 0.810 16 P CB 0.869 32.595 31.700 0.043 0.000 1.008 17 A N 2.868 125.726 122.820 0.064 0.000 1.859 17 A HA -0.230 4.091 4.320 0.002 0.000 0.217 17 A C 1.839 179.552 177.584 0.214 0.000 1.198 17 A CA 2.091 54.201 52.037 0.121 0.000 0.629 17 A CB -1.533 17.489 19.000 0.037 0.000 0.830 17 A HN 0.554 nan 8.150 nan 0.000 0.446 18 D N -0.711 119.773 120.400 0.140 0.000 2.097 18 D HA -0.171 4.470 4.640 0.002 0.000 0.195 18 D C 1.956 178.384 176.300 0.214 0.000 0.989 18 D CA 1.702 55.802 54.000 0.167 0.000 0.827 18 D CB -0.271 40.584 40.800 0.092 0.000 0.966 18 D HN 0.637 nan 8.370 nan 0.000 0.456 19 K N 0.109 120.615 120.400 0.176 0.000 2.026 19 K HA -0.179 4.142 4.320 0.002 0.000 0.208 19 K C 2.176 178.897 176.600 0.201 0.000 1.048 19 K CA 0.921 57.307 56.287 0.165 0.000 0.929 19 K CB -0.275 32.310 32.500 0.141 0.000 0.713 19 K HN 0.023 nan 8.250 nan 0.000 0.439 20 F N 0.471 120.490 119.950 0.115 0.000 2.163 20 F HA -0.082 4.447 4.527 0.003 0.000 0.297 20 F C 1.883 177.785 175.800 0.170 0.000 1.094 20 F CA 1.168 59.235 58.000 0.111 0.000 1.290 20 F CB -0.376 38.661 39.000 0.062 0.000 1.017 20 F HN 0.070 nan 8.300 nan 0.000 0.483 21 F N 0.896 120.955 119.950 0.181 0.000 2.102 21 F HA -0.171 4.356 4.527 0.000 0.000 0.298 21 F C 2.820 178.685 175.800 0.108 0.000 1.105 21 F CA 1.807 59.901 58.000 0.156 0.000 1.239 21 F CB -0.841 38.263 39.000 0.173 0.000 0.991 21 F HN 0.085 nan 8.300 nan 0.000 0.474 22 S N 0.663 116.512 115.700 0.249 0.000 2.382 22 S HA -0.183 4.288 4.470 0.002 0.000 0.228 22 S C 2.270 176.860 174.600 -0.016 0.000 1.027 22 S CA 0.932 59.207 58.200 0.125 0.000 0.991 22 S CB -1.265 62.026 63.200 0.152 0.000 0.823 22 S HN 0.449 nan 8.310 nan 0.000 0.469 23 A N 1.339 124.136 122.820 -0.039 0.000 1.902 23 A HA 0.039 4.360 4.320 0.002 0.000 0.217 23 A C 1.981 179.513 177.584 -0.087 0.000 1.181 23 A CA 1.581 53.569 52.037 -0.081 0.000 0.623 23 A CB -1.159 17.768 19.000 -0.122 0.000 0.818 23 A HN 0.593 nan 8.150 nan 0.000 0.443 24 F N 1.084 120.834 119.950 -0.333 0.000 2.075 24 F HA -0.158 4.372 4.527 0.005 0.000 0.297 24 F C 2.287 177.992 175.800 -0.157 0.000 1.113 24 F CA 1.777 59.637 58.000 -0.234 0.000 1.218 24 F CB -0.789 38.048 39.000 -0.271 0.000 0.984 24 F HN 0.029 nan 8.300 nan 0.000 0.472 25 V N 0.540 120.213 119.914 -0.402 0.000 2.252 25 V HA -0.343 3.778 4.120 0.002 0.000 0.249 25 V C 2.425 178.355 176.094 -0.272 0.000 1.056 25 V CA 2.359 64.404 62.300 -0.425 0.000 1.022 25 V CB -0.950 30.713 31.823 -0.267 0.000 0.641 25 V HN 0.338 nan 8.190 nan 0.000 0.445 26 E N 0.536 120.638 120.200 -0.165 0.000 2.110 26 E HA -0.253 4.098 4.350 0.002 0.000 0.193 26 E C 1.778 178.298 176.600 -0.133 0.000 0.988 26 E CA 1.666 57.996 56.400 -0.115 0.000 0.804 26 E CB -0.460 29.199 29.700 -0.067 0.000 0.745 26 E HN 0.656 nan 8.360 nan 0.000 0.458 27 D N -1.326 118.997 120.400 -0.129 0.000 2.310 27 D HA -0.088 4.553 4.640 0.002 0.000 0.212 27 D C 1.458 177.636 176.300 -0.204 0.000 0.965 27 D CA 1.562 55.501 54.000 -0.102 0.000 0.879 27 D CB -0.153 40.670 40.800 0.039 0.000 0.921 27 D HN 0.347 nan 8.370 nan 0.000 0.510 28 T N -2.639 111.747 114.554 -0.280 0.000 3.113 28 T HA -0.053 4.298 4.350 0.002 0.000 0.263 28 T C 1.565 176.096 174.700 -0.281 0.000 1.143 28 T CA 0.289 62.194 62.100 -0.326 0.000 1.090 28 T CB -0.209 68.480 68.868 -0.298 0.000 0.922 28 T HN 0.040 nan 8.240 nan 0.000 0.521 29 N N 1.554 120.123 118.700 -0.218 0.000 2.309 29 N HA -0.003 4.739 4.740 0.002 0.000 0.182 29 N C 0.661 176.054 175.510 -0.195 0.000 1.018 29 N CA 0.614 53.566 53.050 -0.164 0.000 0.876 29 N CB -0.096 38.319 38.487 -0.120 0.000 0.972 29 N HN 0.556 nan 8.380 nan 0.000 0.434 30 R N 1.501 121.843 120.500 -0.264 0.000 2.234 30 R HA 0.283 4.624 4.340 0.002 0.000 0.324 30 R C -2.231 173.803 176.300 -0.442 0.000 1.054 30 R CA -1.499 54.434 56.100 -0.278 0.000 0.912 30 R CB 0.632 30.785 30.300 -0.244 0.000 1.030 30 R HN 0.024 nan 8.270 nan 0.000 0.455 31 P HA -0.063 nan 4.420 nan 0.000 0.269 31 P C -0.232 176.844 177.300 -0.374 0.000 1.217 31 P CA 0.175 63.108 63.100 -0.279 0.000 0.783 31 P CB 0.398 32.033 31.700 -0.108 0.000 0.898 32 F N -0.148 119.785 119.950 -0.029 0.000 2.765 32 F HA 0.147 4.676 4.527 0.003 0.000 0.302 32 F C 1.114 176.897 175.800 -0.028 0.000 1.111 32 F CA 0.299 58.269 58.000 -0.049 0.000 1.359 32 F CB 0.033 38.985 39.000 -0.081 0.000 1.097 32 F HN 0.300 nan 8.300 nan 0.000 0.577 33 E N -1.716 118.549 120.200 0.108 0.000 2.390 33 E HA 0.198 4.549 4.350 0.002 0.000 0.280 33 E C 0.291 176.912 176.600 0.036 0.000 0.992 33 E CA -0.821 55.624 56.400 0.075 0.000 0.790 33 E CB 1.265 31.017 29.700 0.088 0.000 1.248 33 E HN -0.049 nan 8.360 nan 0.000 0.447 34 K N 1.444 121.860 120.400 0.027 0.000 2.113 34 K HA -0.119 4.202 4.320 0.002 0.000 0.208 34 K C 0.010 176.619 176.600 0.014 0.000 1.047 34 K CA 1.658 57.953 56.287 0.013 0.000 0.928 34 K CB -0.120 32.388 32.500 0.014 0.000 0.716 34 K HN 0.465 nan 8.250 nan 0.000 0.446 35 N N 0.776 119.492 118.700 0.025 0.000 3.040 35 N HA 0.201 4.943 4.740 0.002 0.000 0.305 35 N C -0.734 174.798 175.510 0.037 0.000 1.611 35 N CA 0.006 53.072 53.050 0.026 0.000 1.049 35 N CB 1.415 39.917 38.487 0.026 0.000 1.342 35 N HN 0.277 nan 8.380 nan 0.000 0.497 36 G N -0.302 108.518 108.800 0.034 0.000 2.605 36 G HA2 0.615 4.576 3.960 0.002 0.000 0.296 36 G HA3 0.615 4.576 3.960 0.002 0.000 0.296 36 G C -1.154 173.768 174.900 0.037 0.000 1.304 36 G CA -0.465 44.665 45.100 0.051 0.000 0.941 36 G HN 0.102 nan 8.290 nan 0.000 0.475 37 K N -0.146 120.287 120.400 0.055 0.000 2.501 37 K HA 0.622 4.943 4.320 0.002 0.000 0.252 37 K C -1.324 175.319 176.600 0.073 0.000 0.934 37 K CA -0.527 55.785 56.287 0.042 0.000 0.797 37 K CB 2.188 34.709 32.500 0.034 0.000 1.270 37 K HN 0.462 nan 8.250 nan 0.000 0.431 38 T N 2.926 117.515 114.554 0.057 0.000 2.792 38 T HA 0.334 4.685 4.350 0.002 0.000 0.280 38 T C -1.187 173.546 174.700 0.056 0.000 0.990 38 T CA -0.681 61.475 62.100 0.092 0.000 0.960 38 T CB 1.258 70.187 68.868 0.101 0.000 0.939 38 T HN 0.512 nan 8.240 nan 0.000 0.439 39 E N 2.103 122.345 120.200 0.070 0.000 2.212 39 E HA 0.473 4.824 4.350 0.002 0.000 0.268 39 E C -0.602 176.032 176.600 0.057 0.000 0.902 39 E CA -0.759 55.670 56.400 0.049 0.000 0.779 39 E CB 2.238 31.965 29.700 0.045 0.000 1.172 39 E HN 0.507 nan 8.360 nan 0.000 0.409 40 I N 3.395 123.990 120.570 0.041 0.000 2.287 40 I HA 0.056 4.227 4.170 0.002 0.000 0.290 40 I C 1.141 177.287 176.117 0.047 0.000 1.069 40 I CA -0.030 61.299 61.300 0.048 0.000 1.237 40 I CB 0.570 38.589 38.000 0.032 0.000 1.418 40 I HN 0.567 nan 8.210 nan 0.000 0.481 41 E N 4.962 125.194 120.200 0.053 0.000 2.112 41 E HA 0.081 4.432 4.350 0.002 0.000 0.190 41 E C 0.547 177.170 176.600 0.039 0.000 0.979 41 E CA 0.474 56.896 56.400 0.037 0.000 0.814 41 E CB 0.344 30.058 29.700 0.023 0.000 0.762 41 E HN 0.686 nan 8.360 nan 0.000 0.460 42 A N 0.672 123.527 122.820 0.059 0.000 2.566 42 A HA 0.535 4.856 4.320 0.002 0.000 0.297 42 A C -1.447 176.202 177.584 0.108 0.000 1.059 42 A CA -0.567 51.510 52.037 0.066 0.000 0.691 42 A CB 2.275 21.305 19.000 0.049 0.000 1.282 42 A HN -0.002 nan 8.150 nan 0.000 0.401 43 V N 1.517 121.498 119.914 0.112 0.000 2.851 43 V HA 0.755 4.876 4.120 0.002 0.000 0.307 43 V C -2.139 174.036 176.094 0.135 0.000 1.129 43 V CA -0.431 61.972 62.300 0.172 0.000 0.932 43 V CB 2.052 33.978 31.823 0.172 0.000 1.024 43 V HN 0.981 nan 8.190 nan 0.000 0.426 44 D N 5.791 126.276 120.400 0.142 0.000 2.402 44 D HA 0.269 4.911 4.640 0.002 0.000 0.252 44 D C 0.432 176.703 176.300 -0.048 0.000 1.294 44 D CA -0.436 53.585 54.000 0.036 0.000 0.948 44 D CB 1.823 42.620 40.800 -0.006 0.000 1.202 44 D HN 0.401 nan 8.370 nan 0.000 0.561 45 L N 3.276 124.505 121.223 0.010 0.000 2.465 45 L HA 0.028 4.369 4.340 0.002 0.000 0.224 45 L C 2.019 178.816 176.870 -0.120 0.000 1.145 45 L CA 0.543 55.375 54.840 -0.013 0.000 0.834 45 L CB -0.671 41.448 42.059 0.101 0.000 0.944 45 L HN 0.347 nan 8.230 nan 0.000 0.451 46 V N -0.566 119.282 119.914 -0.110 0.000 2.575 46 V HA -0.084 4.038 4.120 0.002 0.000 0.242 46 V C 2.008 178.012 176.094 -0.150 0.000 1.045 46 V CA 0.979 63.219 62.300 -0.099 0.000 1.065 46 V CB -0.091 31.700 31.823 -0.054 0.000 0.717 46 V HN 0.355 nan 8.190 nan 0.000 0.467 47 K N 0.153 120.447 120.400 -0.177 0.000 2.444 47 K HA 0.081 4.402 4.320 0.002 0.000 0.193 47 K C -0.100 176.317 176.600 -0.305 0.000 1.024 47 K CA -0.147 56.033 56.287 -0.177 0.000 1.077 47 K CB 0.085 32.519 32.500 -0.110 0.000 0.833 47 K HN 0.326 nan 8.250 nan 0.000 0.517 48 K N 1.538 121.566 120.400 -0.619 0.000 4.040 48 K HA -0.207 4.114 4.320 0.002 0.000 0.279 48 K C -0.395 175.805 176.600 -0.668 0.000 0.890 48 K CA 1.072 56.611 56.287 -1.247 0.000 0.782 48 K CB -2.242 29.946 32.500 -0.520 0.000 1.613 48 K HN 0.514 nan 8.250 nan 0.000 0.440 52 I N 0.063 120.746 120.570 0.187 0.000 2.769 52 I HA 0.813 4.984 4.170 0.002 0.000 0.298 52 I C -0.592 175.622 176.117 0.161 0.000 1.128 52 I CA -1.071 60.332 61.300 0.172 0.000 1.031 52 I CB 2.364 40.498 38.000 0.224 0.000 1.235 52 I HN 0.654 nan 8.210 nan 0.000 0.423 56 G N 0.397 109.246 108.800 0.083 0.000 2.347 56 G HA2 0.454 4.415 3.960 0.002 0.000 0.303 56 G HA3 0.454 4.415 3.960 0.002 0.000 0.303 56 G C 0.278 175.221 174.900 0.072 0.000 1.481 56 G CA 0.063 45.207 45.100 0.073 0.000 0.914 56 G HN 1.293 nan 8.290 nan 0.000 0.638 57 S N -0.032 115.701 115.700 0.055 0.000 2.378 57 S HA -0.203 4.268 4.470 0.002 0.000 0.229 57 S C 2.014 176.653 174.600 0.065 0.000 1.052 57 S CA 2.056 60.283 58.200 0.045 0.000 1.084 57 S CB -0.252 62.969 63.200 0.035 0.000 0.950 57 S HN 0.666 nan 8.310 nan 0.000 0.440 58 E N 0.771 121.025 120.200 0.090 0.000 2.017 58 E HA -0.075 4.276 4.350 0.002 0.000 0.193 58 E C 2.234 178.964 176.600 0.217 0.000 0.997 58 E CA 0.997 57.482 56.400 0.141 0.000 0.804 58 E CB -0.418 29.350 29.700 0.114 0.000 0.757 58 E HN 0.503 nan 8.360 nan 0.000 0.448 59 I N 1.520 122.194 120.570 0.173 0.000 2.113 59 I HA -0.266 3.905 4.170 0.002 0.000 0.238 59 I C 2.314 178.580 176.117 0.249 0.000 1.070 59 I CA 1.038 62.472 61.300 0.223 0.000 1.332 59 I CB -0.329 37.759 38.000 0.147 0.000 1.044 59 I HN 0.042 nan 8.210 nan 0.000 0.402 60 Q N 0.763 120.654 119.800 0.153 0.000 2.561 60 Q HA -0.213 4.129 4.340 0.002 0.000 0.217 60 Q C 1.818 177.840 176.000 0.038 0.000 0.980 60 Q CA 0.917 56.784 55.803 0.107 0.000 0.927 60 Q CB -0.373 28.409 28.738 0.073 0.000 0.980 60 Q HN 0.535 nan 8.270 nan 0.000 0.525 61 K N -0.142 120.266 120.400 0.013 0.000 2.076 61 K HA -0.107 4.214 4.320 0.002 0.000 0.204 61 K C 1.149 177.541 176.600 -0.346 0.000 1.051 61 K CA 0.969 57.141 56.287 -0.191 0.000 0.949 61 K CB 0.178 32.487 32.500 -0.319 0.000 0.726 61 K HN 0.132 nan 8.250 nan 0.000 0.443 62 Y N -1.148 119.014 120.300 -0.231 0.000 2.441 62 Y HA 0.192 4.743 4.550 0.001 0.000 0.288 62 Y C 0.284 175.733 175.900 -0.753 0.000 1.118 62 Y CA -0.081 57.685 58.100 -0.556 0.000 1.215 62 Y CB 0.342 38.328 38.460 -0.790 0.000 1.118 62 Y HN -0.162 nan 8.280 nan 0.000 0.547 63 F N 0.457 120.439 119.950 0.054 0.000 2.482 63 F HA 0.395 4.924 4.527 0.002 0.000 0.331 63 F C 0.990 176.806 175.800 0.027 0.000 1.115 63 F CA -1.180 56.824 58.000 0.005 0.000 0.955 63 F CB 1.638 40.613 39.000 -0.041 0.000 1.136 63 F HN -0.288 nan 8.300 nan 0.000 0.452 64 K N 0.505 121.030 120.400 0.209 0.000 2.167 64 K HA 0.096 4.417 4.320 0.002 0.000 0.203 64 K C -0.015 176.677 176.600 0.154 0.000 1.052 64 K CA 0.932 57.302 56.287 0.139 0.000 0.956 64 K CB 0.085 32.650 32.500 0.109 0.000 0.735 64 K HN 0.579 nan 8.250 nan 0.000 0.451 65 T N 0.896 115.574 114.554 0.205 0.000 2.933 65 T HA 0.487 4.838 4.350 0.002 0.000 0.305 65 T C -1.669 173.118 174.700 0.144 0.000 1.092 65 T CA -0.711 61.482 62.100 0.154 0.000 1.008 65 T CB 2.086 71.026 68.868 0.120 0.000 1.102 65 T HN -0.063 nan 8.240 nan 0.000 0.469 66 L N 2.445 123.710 121.223 0.071 0.000 2.493 66 L HA 0.686 5.027 4.340 0.002 0.000 0.265 66 L C -1.710 175.200 176.870 0.066 0.000 0.954 66 L CA -0.356 54.474 54.840 -0.016 0.000 0.844 66 L CB 1.695 43.641 42.059 -0.189 0.000 1.302 66 L HN 0.573 nan 8.230 nan 0.000 0.405 67 K N 3.435 123.909 120.400 0.123 0.000 2.482 67 K HA 0.771 5.092 4.320 0.002 0.000 0.251 67 K C -0.706 176.019 176.600 0.208 0.000 0.936 67 K CA -0.781 55.596 56.287 0.151 0.000 0.791 67 K CB 2.267 34.809 32.500 0.070 0.000 1.213 67 K HN 0.777 nan 8.250 nan 0.000 0.428 68 G N 0.855 109.729 108.800 0.123 0.000 2.368 68 G HA2 0.391 4.352 3.960 0.002 0.000 0.320 68 G HA3 0.391 4.352 3.960 0.002 0.000 0.320 68 G C -0.771 173.974 174.900 -0.257 0.000 1.158 68 G CA -0.385 44.495 45.100 -0.366 0.000 0.912 68 G HN 0.379 nan 8.290 nan 0.000 0.456 69 S N 1.868 117.339 115.700 -0.382 0.000 2.530 69 S HA 0.405 4.876 4.470 0.002 0.000 0.322 69 S C -0.145 174.536 174.600 0.135 0.000 1.085 69 S CA -0.414 57.806 58.200 0.033 0.000 1.096 69 S CB 1.174 64.482 63.200 0.180 0.000 0.988 69 S HN 0.610 nan 8.310 nan 0.000 0.466 70 I N 2.964 123.838 120.570 0.507 0.000 2.577 70 I HA 0.714 4.885 4.170 0.002 0.000 0.300 70 I C -0.365 175.964 176.117 0.353 0.000 0.990 70 I CA -0.476 61.160 61.300 0.560 0.000 1.283 70 I CB 1.108 39.471 38.000 0.606 0.000 1.411 70 I HN 0.677 nan 8.210 nan 0.000 0.515 71 A N 6.847 129.798 122.820 0.219 0.000 2.476 71 A HA 0.619 4.940 4.320 0.002 0.000 0.280 71 A C -1.577 176.045 177.584 0.063 0.000 1.081 71 A CA -0.401 51.716 52.037 0.134 0.000 0.753 71 A CB 1.150 20.186 19.000 0.059 0.000 1.248 71 A HN 0.391 nan 8.150 nan 0.000 0.424 72 V N 2.510 122.484 119.914 0.100 0.000 2.495 72 V HA 0.806 4.927 4.120 0.002 0.000 0.298 72 V C 0.217 176.305 176.094 -0.009 0.000 1.031 72 V CA -0.063 62.267 62.300 0.051 0.000 0.871 72 V CB 1.799 33.764 31.823 0.238 0.000 0.988 72 V HN 1.096 nan 8.190 nan 0.000 0.432 73 T N 3.058 117.597 114.554 -0.025 0.000 2.886 73 T HA 0.643 4.994 4.350 0.002 0.000 0.292 73 T C -3.107 171.582 174.700 -0.019 0.000 1.012 73 T CA -2.488 59.605 62.100 -0.012 0.000 0.982 73 T CB 2.198 71.074 68.868 0.013 0.000 1.018 73 T HN 0.357 nan 8.240 nan 0.000 0.451 74 P HA 0.298 nan 4.420 nan 0.000 0.268 74 P C 0.635 177.914 177.300 -0.036 0.000 1.204 74 P CA -0.392 62.682 63.100 -0.044 0.000 0.768 74 P CB 0.519 32.203 31.700 -0.027 0.000 0.842 75 I N 0.920 121.413 120.570 -0.128 0.000 2.500 75 I HA 0.043 4.214 4.170 0.002 0.000 0.252 75 I C 1.478 177.573 176.117 -0.038 0.000 1.142 75 I CA 1.421 62.638 61.300 -0.138 0.000 1.451 75 I CB -0.220 37.575 38.000 -0.342 0.000 1.093 75 I HN 0.571 nan 8.210 nan 0.000 0.430 76 G N -0.355 108.416 108.800 -0.048 0.000 2.825 76 G HA2 0.177 4.139 3.960 0.002 0.000 0.100 76 G HA3 0.177 4.139 3.960 0.002 0.000 0.100 76 G C -0.946 173.939 174.900 -0.025 0.000 1.195 76 G CA -0.176 44.908 45.100 -0.026 0.000 1.317 76 G HN -0.232 nan 8.290 nan 0.000 0.632 77 V N 1.749 121.649 119.914 -0.023 0.000 2.435 77 V HA 0.608 4.729 4.120 0.002 0.000 0.263 77 V C 1.176 177.258 176.094 -0.020 0.000 1.087 77 V CA 0.655 62.945 62.300 -0.018 0.000 1.253 77 V CB -0.272 31.544 31.823 -0.012 0.000 1.462 77 V HN 2.254 nan 8.190 nan 0.000 0.547 78 G N 1.051 109.835 108.800 -0.027 0.000 2.201 78 G HA2 -0.187 3.774 3.960 0.002 0.000 0.212 78 G HA3 -0.187 3.774 3.960 0.002 0.000 0.212 78 G C 0.368 175.242 174.900 -0.042 0.000 0.994 78 G CA 0.039 45.123 45.100 -0.027 0.000 0.644 78 G HN 0.515 nan 8.290 nan 0.000 0.508 79 D N 1.774 122.141 120.400 -0.054 0.000 2.348 79 D HA 0.387 5.028 4.640 0.002 0.000 0.248 79 D C 1.698 177.927 176.300 -0.119 0.000 1.142 79 D CA 1.907 55.864 54.000 -0.072 0.000 0.904 79 D CB -0.262 40.498 40.800 -0.066 0.000 0.901 79 D HN 1.490 nan 8.370 nan 0.000 0.523 80 G N -0.140 108.590 108.800 -0.117 0.000 2.587 80 G HA2 -0.150 3.811 3.960 0.002 0.000 0.212 80 G HA3 -0.150 3.811 3.960 0.002 0.000 0.212 80 G C -0.532 174.227 174.900 -0.235 0.000 1.327 80 G CA -0.389 44.613 45.100 -0.164 0.000 0.898 80 G HN 0.233 nan 8.290 nan 0.000 0.551 81 S N -0.260 115.247 115.700 -0.322 0.000 2.564 81 S HA 0.720 5.191 4.470 0.002 0.000 0.274 81 S C -0.996 173.321 174.600 -0.472 0.000 1.124 81 S CA -0.852 57.130 58.200 -0.364 0.000 0.869 81 S CB 1.669 64.706 63.200 -0.272 0.000 1.105 81 S HN 0.752 nan 8.310 nan 0.000 0.472 82 H N 0.615 119.543 119.070 -0.238 0.000 2.467 82 H HA 0.620 5.177 4.556 0.002 0.000 0.331 82 H C -0.776 174.314 175.328 -0.396 0.000 1.120 82 H CA -0.330 55.544 56.048 -0.290 0.000 1.270 82 H CB 1.394 31.043 29.762 -0.188 0.000 1.466 82 H HN 0.246 nan 8.280 nan 0.000 0.504 83 V N 3.259 122.865 119.914 -0.514 0.000 2.588 83 V HA 0.179 4.300 4.120 0.002 0.000 0.304 83 V C -0.109 175.685 176.094 -0.500 0.000 1.042 83 V CA -0.783 61.124 62.300 -0.655 0.000 0.877 83 V CB 2.298 33.367 31.823 -1.256 0.000 0.996 83 V HN 0.487 nan 8.190 nan 0.000 0.425 84 V N 4.392 124.175 119.914 -0.218 0.000 2.276 84 V HA 0.268 4.390 4.120 0.002 0.000 0.268 84 V C -0.348 175.776 176.094 0.050 0.000 1.032 84 V CA -0.438 61.817 62.300 -0.075 0.000 0.810 84 V CB 0.881 32.675 31.823 -0.049 0.000 1.060 84 V HN 0.902 nan 8.190 nan 0.000 0.446 85 W N 4.523 125.753 121.300 -0.117 0.000 2.316 85 W HA 0.540 5.200 4.660 0.000 0.000 0.311 85 W C -0.756 175.695 176.519 -0.114 0.000 1.217 85 W CA -0.124 57.174 57.345 -0.078 0.000 1.199 85 W CB 1.541 31.036 29.460 0.058 0.000 1.202 85 W HN 0.392 nan 8.180 nan 0.000 0.528 86 T N 6.601 120.666 114.554 -0.815 0.000 2.912 86 T HA 0.425 4.776 4.350 0.002 0.000 0.299 86 T C -1.192 172.898 174.700 -1.016 0.000 1.052 86 T CA -0.375 61.254 62.100 -0.786 0.000 0.996 86 T CB 1.284 69.849 68.868 -0.506 0.000 1.070 86 T HN 0.230 nan 8.240 nan 0.000 0.465 87 F N 2.304 121.880 119.950 -0.624 0.000 2.411 87 F HA 0.432 4.959 4.527 0.001 0.000 0.352 87 F C 0.507 176.071 175.800 -0.393 0.000 1.123 87 F CA -0.874 56.880 58.000 -0.410 0.000 1.044 87 F CB 1.046 39.923 39.000 -0.205 0.000 1.135 87 F HN 0.580 nan 8.300 nan 0.000 0.461 88 H N 3.972 123.048 119.070 0.011 0.000 2.457 88 H HA 0.625 5.182 4.556 0.002 0.000 0.335 88 H C -0.728 174.528 175.328 -0.120 0.000 1.115 88 H CA -0.673 55.257 56.048 -0.196 0.000 1.219 88 H CB 1.322 30.996 29.762 -0.147 0.000 1.471 88 H HN 0.486 nan 8.280 nan 0.000 0.491 89 F N -1.395 118.558 119.950 0.004 0.000 2.817 89 F HA 0.523 5.051 4.527 0.001 0.000 0.317 89 F C -1.483 174.355 175.800 0.063 0.000 1.168 89 F CA -1.234 56.746 58.000 -0.033 0.000 0.911 89 F CB 1.692 40.538 39.000 -0.256 0.000 1.337 89 F HN 0.461 nan 8.300 nan 0.000 0.464 90 E N 1.624 122.104 120.200 0.466 0.000 2.281 90 E HA 0.345 4.696 4.350 0.002 0.000 0.266 90 E C -1.470 175.378 176.600 0.414 0.000 0.893 90 E CA -0.769 55.843 56.400 0.354 0.000 0.798 90 E CB 1.650 31.460 29.700 0.183 0.000 1.245 90 E HN 0.676 nan 8.360 nan 0.000 0.410 91 K N 1.600 122.217 120.400 0.362 0.000 2.180 91 K HA 0.075 4.396 4.320 0.002 0.000 0.251 91 K C 1.400 178.013 176.600 0.021 0.000 1.014 91 K CA 0.109 56.462 56.287 0.110 0.000 0.913 91 K CB 0.957 33.435 32.500 -0.036 0.000 1.008 91 K HN 0.419 nan 8.250 nan 0.000 0.490 92 V N -1.086 118.765 119.914 -0.106 0.000 2.453 92 V HA -0.114 4.007 4.120 0.002 0.000 0.247 92 V C 0.468 176.587 176.094 0.042 0.000 1.048 92 V CA 1.150 63.430 62.300 -0.034 0.000 1.049 92 V CB -1.146 30.637 31.823 -0.067 0.000 0.672 92 V HN 0.961 nan 8.190 nan 0.000 0.457 93 H N -1.587 117.456 119.070 -0.045 0.000 2.996 93 H HA 0.513 5.071 4.556 0.002 0.000 0.368 93 H C 0.672 175.993 175.328 -0.012 0.000 1.185 93 H CA -0.631 55.403 56.048 -0.024 0.000 1.160 93 H CB 1.204 30.944 29.762 -0.037 0.000 1.820 93 H HN 0.060 nan 8.280 nan 0.000 0.547 94 K N 0.938 121.421 120.400 0.138 0.000 2.242 94 K HA -0.256 4.065 4.320 0.002 0.000 0.206 94 K C -0.223 176.415 176.600 0.063 0.000 1.045 94 K CA 2.387 58.728 56.287 0.090 0.000 0.930 94 K CB -0.262 32.300 32.500 0.103 0.000 0.726 94 K HN 0.592 nan 8.250 nan 0.000 0.462 95 D N 0.319 120.824 120.400 0.174 0.000 2.340 95 D HA 0.116 4.757 4.640 0.002 0.000 0.220 95 D C -0.050 176.190 176.300 -0.100 0.000 1.039 95 D CA 0.055 54.123 54.000 0.113 0.000 0.866 95 D CB 0.193 41.173 40.800 0.299 0.000 0.913 95 D HN 0.133 nan 8.370 nan 0.000 0.523 96 I N 1.689 122.002 120.570 -0.428 0.000 2.692 96 I HA -0.008 4.163 4.170 0.002 0.000 0.284 96 I C 0.783 176.787 176.117 -0.189 0.000 1.159 96 I CA -0.158 60.910 61.300 -0.387 0.000 1.423 96 I CB 0.249 37.917 38.000 -0.553 0.000 1.380 96 I HN -0.069 nan 8.210 nan 0.000 0.580 97 D N 4.378 124.701 120.400 -0.129 0.000 2.368 97 D HA 0.075 4.716 4.640 0.002 0.000 0.240 97 D C -0.138 176.110 176.300 -0.087 0.000 1.169 97 D CA -0.030 53.936 54.000 -0.057 0.000 0.906 97 D CB 0.549 41.338 40.800 -0.019 0.000 1.187 97 D HN 0.294 nan 8.370 nan 0.000 0.435 98 D N 1.248 121.652 120.400 0.007 0.000 2.350 98 D HA 0.072 4.713 4.640 0.002 0.000 0.249 98 D C -1.650 174.557 176.300 -0.157 0.000 1.119 98 D CA -1.148 52.809 54.000 -0.072 0.000 0.886 98 D CB 0.692 41.507 40.800 0.024 0.000 1.195 98 D HN 0.153 nan 8.370 nan 0.000 0.437 99 P HA -0.126 nan 4.420 nan 0.000 0.292 99 P C 0.658 177.880 177.300 -0.129 0.000 1.493 99 P CA 0.449 63.424 63.100 -0.209 0.000 0.786 99 P CB -0.191 31.250 31.700 -0.431 0.000 1.716 100 H N -0.464 118.614 119.070 0.013 0.000 2.389 100 H HA -0.045 4.512 4.556 0.002 0.000 0.299 100 H C 1.928 177.274 175.328 0.030 0.000 1.081 100 H CA 1.328 57.401 56.048 0.041 0.000 1.345 100 H CB -0.330 29.449 29.762 0.028 0.000 1.393 100 H HN 0.274 nan 8.280 nan 0.000 0.520 101 S N 0.971 116.731 115.700 0.101 0.000 2.361 101 S HA -0.123 4.348 4.470 0.002 0.000 0.214 101 S C 2.419 177.046 174.600 0.045 0.000 1.034 101 S CA 1.053 59.279 58.200 0.043 0.000 1.025 101 S CB -0.511 62.676 63.200 -0.022 0.000 0.996 101 S HN 0.221 nan 8.310 nan 0.000 0.422 102 I N 1.463 122.039 120.570 0.010 0.000 2.103 102 I HA -0.286 3.885 4.170 0.002 0.000 0.241 102 I C 2.341 178.569 176.117 0.185 0.000 1.036 102 I CA 1.602 62.929 61.300 0.046 0.000 1.300 102 I CB -0.412 37.562 38.000 -0.043 0.000 1.010 102 I HN 0.254 nan 8.210 nan 0.000 0.406 103 I N 0.568 121.323 120.570 0.308 0.000 2.335 103 I HA -0.350 3.821 4.170 0.002 0.000 0.251 103 I C 2.040 178.267 176.117 0.184 0.000 1.129 103 I CA 1.826 63.350 61.300 0.373 0.000 1.402 103 I CB -0.174 38.042 38.000 0.361 0.000 1.069 103 I HN 0.301 nan 8.210 nan 0.000 0.424 104 D N 0.269 120.747 120.400 0.130 0.000 2.144 104 D HA -0.217 4.424 4.640 0.002 0.000 0.199 104 D C 2.029 178.340 176.300 0.019 0.000 0.984 104 D CA 1.071 55.111 54.000 0.066 0.000 0.834 104 D CB 0.180 41.018 40.800 0.064 0.000 0.955 104 D HN 0.256 nan 8.370 nan 0.000 0.465 105 E N -0.300 119.918 120.200 0.030 0.000 2.285 105 E HA -0.017 4.334 4.350 0.002 0.000 0.194 105 E C 2.129 178.706 176.600 -0.039 0.000 0.997 105 E CA 0.198 56.596 56.400 -0.003 0.000 0.845 105 E CB -0.006 29.695 29.700 0.001 0.000 0.782 105 E HN 0.184 nan 8.360 nan 0.000 0.491 106 S N 0.615 116.298 115.700 -0.029 0.000 2.356 106 S HA -0.103 4.368 4.470 0.002 0.000 0.223 106 S C 2.231 176.729 174.600 -0.171 0.000 1.032 106 S CA 0.964 59.054 58.200 -0.184 0.000 1.005 106 S CB -0.133 63.049 63.200 -0.031 0.000 0.867 106 S HN 0.060 nan 8.310 nan 0.000 0.449 107 V N 2.290 122.116 119.914 -0.147 0.000 2.332 107 V HA -0.240 3.881 4.120 0.002 0.000 0.248 107 V C 2.224 178.151 176.094 -0.278 0.000 1.055 107 V CA 1.709 63.739 62.300 -0.450 0.000 1.038 107 V CB -0.619 30.892 31.823 -0.520 0.000 0.651 107 V HN 0.461 nan 8.190 nan 0.000 0.450 108 K N -0.793 119.520 120.400 -0.145 0.000 2.097 108 K HA -0.203 4.118 4.320 0.002 0.000 0.205 108 K C 2.208 178.776 176.600 -0.053 0.000 1.050 108 K CA 1.888 58.126 56.287 -0.082 0.000 0.938 108 K CB -0.397 32.077 32.500 -0.043 0.000 0.718 108 K HN 0.629 nan 8.250 nan 0.000 0.442 109 Y N 0.708 120.879 120.300 -0.215 0.000 2.200 109 Y HA -0.198 4.352 4.550 0.001 0.000 0.290 109 Y C 1.772 177.546 175.900 -0.210 0.000 1.137 109 Y CA 1.329 59.276 58.100 -0.256 0.000 1.163 109 Y CB -0.254 37.955 38.460 -0.420 0.000 0.988 109 Y HN -0.132 nan 8.280 nan 0.000 0.518 110 F N 0.856 120.731 119.950 -0.126 0.000 2.186 110 F HA -0.105 4.423 4.527 0.001 0.000 0.299 110 F C 2.258 178.097 175.800 0.064 0.000 1.090 110 F CA 1.262 59.229 58.000 -0.055 0.000 1.307 110 F CB -0.507 38.616 39.000 0.205 0.000 1.019 110 F HN -0.048 nan 8.300 nan 0.000 0.489 111 K N 0.639 121.121 120.400 0.138 0.000 2.097 111 K HA -0.124 4.198 4.320 0.002 0.000 0.205 111 K C 1.988 178.617 176.600 0.049 0.000 1.050 111 K CA 1.062 57.400 56.287 0.086 0.000 0.938 111 K CB -0.424 32.071 32.500 -0.007 0.000 0.718 111 K HN 0.284 nan 8.250 nan 0.000 0.442 112 K N 0.728 121.109 120.400 -0.031 0.000 2.097 112 K HA -0.131 4.190 4.320 0.002 0.000 0.206 112 K C 2.123 178.683 176.600 -0.066 0.000 1.049 112 K CA 0.760 57.012 56.287 -0.059 0.000 0.933 112 K CB -0.231 32.210 32.500 -0.098 0.000 0.717 112 K HN -0.029 nan 8.250 nan 0.000 0.442 113 L N 1.946 123.092 121.223 -0.128 0.000 2.042 113 L HA -0.224 4.117 4.340 0.002 0.000 0.210 113 L C 1.879 178.818 176.870 0.114 0.000 1.076 113 L CA 1.986 56.757 54.840 -0.115 0.000 0.749 113 L CB -0.595 41.308 42.059 -0.260 0.000 0.893 113 L HN 0.126 nan 8.230 nan 0.000 0.432 114 D N -0.738 119.861 120.400 0.331 0.000 2.087 114 D HA -0.220 4.421 4.640 0.002 0.000 0.192 114 D C 1.993 178.388 176.300 0.158 0.000 0.993 114 D CA 1.551 55.753 54.000 0.337 0.000 0.828 114 D CB -0.004 40.911 40.800 0.191 0.000 0.968 114 D HN 0.406 nan 8.370 nan 0.000 0.448 115 E N 0.432 120.687 120.200 0.091 0.000 2.058 115 E HA -0.192 4.159 4.350 0.002 0.000 0.194 115 E C 2.148 178.785 176.600 0.062 0.000 0.997 115 E CA 1.142 57.578 56.400 0.060 0.000 0.801 115 E CB -0.708 29.012 29.700 0.033 0.000 0.746 115 E HN 0.377 nan 8.360 nan 0.000 0.450 116 A N 2.295 125.136 122.820 0.036 0.000 1.849 116 A HA -0.208 4.113 4.320 0.002 0.000 0.217 116 A C 2.370 179.997 177.584 0.071 0.000 1.202 116 A CA 2.159 54.204 52.037 0.013 0.000 0.629 116 A CB -1.038 17.924 19.000 -0.063 0.000 0.834 116 A HN 0.398 nan 8.150 nan 0.000 0.447 117 I N -2.566 118.051 120.570 0.077 0.000 2.676 117 I HA -0.064 4.107 4.170 0.002 0.000 0.259 117 I C 2.217 178.434 176.117 0.165 0.000 1.194 117 I CA 1.465 62.846 61.300 0.135 0.000 1.473 117 I CB -0.407 37.654 38.000 0.101 0.000 1.096 117 I HN 0.267 nan 8.210 nan 0.000 0.443 118 L N 1.882 123.189 121.223 0.139 0.000 2.109 118 L HA 0.009 4.350 4.340 0.002 0.000 0.207 118 L C 1.545 178.478 176.870 0.105 0.000 1.086 118 L CA 1.848 56.755 54.840 0.112 0.000 0.760 118 L CB -0.721 41.391 42.059 0.089 0.000 0.910 118 L HN 0.231 nan 8.230 nan 0.000 0.437 119 N N -1.595 117.177 118.700 0.121 0.000 2.295 119 N HA 0.082 4.823 4.740 0.002 0.000 0.221 119 N C -0.558 175.072 175.510 0.200 0.000 1.129 119 N CA -0.309 52.813 53.050 0.120 0.000 0.836 119 N CB 0.326 38.868 38.487 0.093 0.000 1.040 119 N HN 0.153 nan 8.380 nan 0.000 0.494 120 F N 0.000 119.960 119.950 0.016 0.000 2.286 120 F HA 0.000 4.528 4.527 0.001 0.000 0.279 120 F CA 0.000 58.007 58.000 0.012 0.000 1.383 120 F CB 0.000 39.006 39.000 0.010 0.000 1.145 120 F HN 0.000 nan 8.300 nan 0.000 0.574