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 2hfc_1_A DATA FIRST_RESID 1 DATA SEQUENCE ASKGEELFTG VVPILVELDG DVNGHKFSVS GEGEGDATYG KLTLKFICTT DATA SEQUENCE GKLPVPWPTL VTTLTFGVQC FSRYPDHMKQ HDFFKSAMPE GYVQEATISF DATA SEQUENCE KDDGNYKTRA EVKFEGDTLV NRIELKGIDF KEDGNILGHK LEYNYNSHNV DATA SEQUENCE YITADKQKNG IKANFKIRHN IEDGSVQLAD HYQQNTPIGD GPVLLPDNHY DATA SEQUENCE LSTQSALSKD PNEKRDHMVL LEFVTAAGIT XXXXXLY 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.531 177.584 -0.088 0.000 1.274 1 A CA 0.000 51.979 52.037 -0.097 0.000 0.836 1 A CB 0.000 18.962 19.000 -0.063 0.000 0.831 2 S N -0.009 115.640 115.700 -0.086 0.000 2.671 2 S HA 0.634 5.123 4.470 0.033 0.000 0.299 2 S C 0.708 175.280 174.600 -0.048 0.000 1.116 2 S CA 0.186 58.341 58.200 -0.074 0.000 0.912 2 S CB 1.756 64.895 63.200 -0.102 0.000 1.130 2 S HN 1.647 nan 8.310 nan 0.000 0.501 3 K N 0.842 121.216 120.400 -0.044 0.000 2.148 3 K HA 0.140 4.480 4.320 0.033 0.000 0.204 3 K C 1.861 178.449 176.600 -0.019 0.000 1.050 3 K CA 1.854 58.121 56.287 -0.033 0.000 0.942 3 K CB -1.226 31.251 32.500 -0.039 0.000 0.724 3 K HN 0.718 nan 8.250 nan 0.000 0.446 4 G N 1.017 109.811 108.800 -0.010 0.000 2.450 4 G HA2 -0.331 3.649 3.960 0.033 0.000 0.220 4 G HA3 -0.331 3.649 3.960 0.033 0.000 0.220 4 G C 1.446 176.439 174.900 0.155 0.000 1.130 4 G CA 0.894 46.026 45.100 0.053 0.000 0.760 4 G HN 0.641 nan 8.290 nan 0.000 0.557 5 E N 0.686 120.942 120.200 0.093 0.000 2.204 5 E HA -0.151 4.219 4.350 0.033 0.000 0.195 5 E C 2.099 178.803 176.600 0.174 0.000 0.990 5 E CA 1.039 57.523 56.400 0.140 0.000 0.821 5 E CB -0.156 29.553 29.700 0.014 0.000 0.750 5 E HN 0.640 nan 8.360 nan 0.000 0.477 6 E N 0.283 120.526 120.200 0.073 0.000 2.265 6 E HA -0.147 4.222 4.350 0.033 0.000 0.196 6 E C 1.893 178.484 176.600 -0.015 0.000 0.996 6 E CA 0.619 57.034 56.400 0.024 0.000 0.832 6 E CB -0.037 29.652 29.700 -0.019 0.000 0.756 6 E HN 0.403 nan 8.360 nan 0.000 0.491 7 L N -0.351 120.834 121.223 -0.064 0.000 2.551 7 L HA -0.020 4.340 4.340 0.033 0.000 0.228 7 L C 0.867 177.478 176.870 -0.432 0.000 1.153 7 L CA 0.512 55.145 54.840 -0.346 0.000 0.851 7 L CB 0.049 41.713 42.059 -0.658 0.000 0.959 7 L HN 0.103 nan 8.230 nan 0.000 0.451 8 F N -1.664 118.307 119.950 0.035 0.000 2.735 8 F HA 0.072 4.618 4.527 0.032 0.000 0.308 8 F C 2.078 177.932 175.800 0.091 0.000 1.112 8 F CA -0.002 58.054 58.000 0.094 0.000 1.235 8 F CB -0.086 38.938 39.000 0.040 0.000 1.027 8 F HN -0.036 nan 8.300 nan 0.000 0.528 9 T N -2.691 111.958 114.554 0.159 0.000 3.035 9 T HA 0.251 4.621 4.350 0.033 0.000 0.268 9 T C 1.188 175.958 174.700 0.117 0.000 1.109 9 T CA 0.798 62.966 62.100 0.113 0.000 1.119 9 T CB -0.100 68.805 68.868 0.062 0.000 0.900 9 T HN 0.211 nan 8.240 nan 0.000 0.503 10 G N 0.391 109.267 108.800 0.127 0.000 3.211 10 G HA2 0.565 4.545 3.960 0.033 0.000 0.262 10 G HA3 0.565 4.545 3.960 0.033 0.000 0.262 10 G C -1.147 173.856 174.900 0.171 0.000 1.352 10 G CA -0.794 44.385 45.100 0.132 0.000 1.004 10 G HN 0.191 nan 8.290 nan 0.000 0.559 11 V N 0.258 120.253 119.914 0.134 0.000 2.508 11 V HA 0.355 4.495 4.120 0.033 0.000 0.281 11 V C -0.050 176.107 176.094 0.105 0.000 1.041 11 V CA -0.204 62.163 62.300 0.113 0.000 1.016 11 V CB 0.975 32.834 31.823 0.061 0.000 0.984 11 V HN 0.377 nan 8.190 nan 0.000 0.478 12 V N 7.908 127.901 119.914 0.131 0.000 2.448 12 V HA 0.422 4.562 4.120 0.033 0.000 0.295 12 V C -2.201 173.922 176.094 0.049 0.000 1.025 12 V CA -1.862 60.536 62.300 0.164 0.000 0.859 12 V CB 2.110 34.176 31.823 0.405 0.000 0.988 12 V HN 0.738 nan 8.190 nan 0.000 0.431 13 P HA 0.425 nan 4.420 nan 0.000 0.275 13 P C -0.898 176.389 177.300 -0.022 0.000 1.228 13 P CA -0.076 63.012 63.100 -0.020 0.000 0.786 13 P CB 1.168 32.866 31.700 -0.004 0.000 0.927 14 I N 2.371 122.899 120.570 -0.070 0.000 2.545 14 I HA 0.396 4.586 4.170 0.033 0.000 0.292 14 I C -0.154 175.930 176.117 -0.055 0.000 1.040 14 I CA -0.875 60.391 61.300 -0.056 0.000 1.068 14 I CB 1.810 39.751 38.000 -0.097 0.000 1.251 14 I HN 0.065 nan 8.210 nan 0.000 0.424 15 L N 6.382 127.589 121.223 -0.027 0.000 2.385 15 L HA 0.679 5.039 4.340 0.033 0.000 0.273 15 L C -0.988 175.899 176.870 0.028 0.000 0.990 15 L CA -0.941 53.892 54.840 -0.012 0.000 0.821 15 L CB 2.202 44.256 42.059 -0.008 0.000 1.279 15 L HN 0.231 nan 8.230 nan 0.000 0.412 16 V N 2.103 122.059 119.914 0.070 0.000 2.540 16 V HA 0.513 4.653 4.120 0.033 0.000 0.302 16 V C -0.565 175.617 176.094 0.148 0.000 1.035 16 V CA -0.655 61.734 62.300 0.147 0.000 0.873 16 V CB 2.088 34.101 31.823 0.317 0.000 0.992 16 V HN 0.628 nan 8.190 nan 0.000 0.428 17 E N 4.242 124.508 120.200 0.111 0.000 2.246 17 E HA 0.585 4.955 4.350 0.033 0.000 0.266 17 E C -1.327 175.319 176.600 0.077 0.000 0.880 17 E CA -0.484 55.972 56.400 0.093 0.000 0.762 17 E CB 3.144 32.876 29.700 0.054 0.000 1.180 17 E HN 0.616 nan 8.360 nan 0.000 0.416 18 L N 2.464 123.733 121.223 0.077 0.000 2.385 18 L HA 0.497 4.857 4.340 0.033 0.000 0.273 18 L C -1.336 175.503 176.870 -0.052 0.000 0.990 18 L CA -0.560 54.297 54.840 0.027 0.000 0.821 18 L CB 1.614 43.712 42.059 0.065 0.000 1.279 18 L HN 0.228 nan 8.230 nan 0.000 0.412 19 D N 3.613 123.939 120.400 -0.124 0.000 2.375 19 D HA 0.681 5.340 4.640 0.033 0.000 0.247 19 D C -0.401 175.655 176.300 -0.407 0.000 1.061 19 D CA -0.045 53.814 54.000 -0.235 0.000 0.834 19 D CB 2.263 42.976 40.800 -0.145 0.000 1.247 19 D HN 0.732 nan 8.370 nan 0.000 0.489 20 G N 0.456 108.769 108.800 -0.813 0.000 2.574 20 G HA2 0.504 4.483 3.960 0.033 0.000 0.299 20 G HA3 0.504 4.483 3.960 0.033 0.000 0.299 20 G C -1.535 172.907 174.900 -0.763 0.000 1.298 20 G CA -0.508 43.961 45.100 -1.051 0.000 0.952 20 G HN 0.295 nan 8.290 nan 0.000 0.477 21 D N 0.376 120.575 120.400 -0.334 0.000 2.616 21 D HA 0.373 5.033 4.640 0.033 0.000 0.238 21 D C -1.303 175.037 176.300 0.067 0.000 1.354 21 D CA -0.261 53.696 54.000 -0.072 0.000 0.970 21 D CB 1.906 42.671 40.800 -0.058 0.000 1.369 21 D HN 0.194 nan 8.370 nan 0.000 0.585 22 V N 4.643 124.668 119.914 0.184 0.000 2.376 22 V HA 0.311 4.451 4.120 0.033 0.000 0.287 22 V C 0.243 176.484 176.094 0.244 0.000 1.015 22 V CA -0.786 61.621 62.300 0.180 0.000 0.834 22 V CB 1.055 32.900 31.823 0.037 0.000 1.001 22 V HN 0.675 nan 8.190 nan 0.000 0.428 23 N N 4.068 122.916 118.700 0.248 0.000 2.721 23 N HA -0.216 4.544 4.740 0.033 0.000 0.249 23 N C 1.187 176.752 175.510 0.092 0.000 1.072 23 N CA 1.791 54.973 53.050 0.221 0.000 0.710 23 N CB -1.066 37.596 38.487 0.291 0.000 0.993 23 N HN 1.453 nan 8.380 nan 0.000 0.547 24 G N -2.136 106.689 108.800 0.042 0.000 2.179 24 G HA2 -0.356 3.624 3.960 0.033 0.000 0.260 24 G HA3 -0.356 3.624 3.960 0.033 0.000 0.260 24 G C -0.212 174.600 174.900 -0.146 0.000 0.977 24 G CA 0.449 45.508 45.100 -0.069 0.000 0.641 24 G HN 0.720 nan 8.290 nan 0.000 0.533 25 H N 1.366 120.467 119.070 0.052 0.000 2.846 25 H HA 0.503 5.079 4.556 0.034 0.000 0.278 25 H C 0.623 176.034 175.328 0.138 0.000 1.117 25 H CA 0.164 56.254 56.048 0.070 0.000 1.406 25 H CB 0.584 30.370 29.762 0.041 0.000 1.445 25 H HN 0.299 nan 8.280 nan 0.000 0.469 26 K N 3.799 124.299 120.400 0.166 0.000 2.143 26 K HA 0.441 4.781 4.320 0.033 0.000 0.272 26 K C -0.805 175.917 176.600 0.203 0.000 1.001 26 K CA -0.647 55.695 56.287 0.091 0.000 0.915 26 K CB 1.217 33.717 32.500 -0.001 0.000 1.047 26 K HN 0.468 nan 8.250 nan 0.000 0.458 27 F N -2.398 117.535 119.950 -0.027 0.000 2.693 27 F HA 0.539 5.077 4.527 0.017 0.000 0.309 27 F C -1.128 174.656 175.800 -0.028 0.000 1.129 27 F CA -1.018 56.961 58.000 -0.035 0.000 0.948 27 F CB 1.313 40.266 39.000 -0.078 0.000 1.315 27 F HN 0.246 nan 8.300 nan 0.000 0.447 28 S N 0.976 116.728 115.700 0.087 0.000 2.542 28 S HA 0.851 5.341 4.470 0.033 0.000 0.293 28 S C -1.270 173.460 174.600 0.217 0.000 1.089 28 S CA -0.799 57.444 58.200 0.071 0.000 0.961 28 S CB 2.092 65.315 63.200 0.039 0.000 1.062 28 S HN 0.629 nan 8.310 nan 0.000 0.483 29 V N 1.822 121.865 119.914 0.215 0.000 2.588 29 V HA 0.695 4.835 4.120 0.033 0.000 0.304 29 V C -0.285 175.967 176.094 0.263 0.000 1.042 29 V CA -0.600 61.882 62.300 0.305 0.000 0.877 29 V CB 1.967 34.015 31.823 0.376 0.000 0.996 29 V HN 0.838 nan 8.190 nan 0.000 0.425 30 S N 2.847 118.710 115.700 0.273 0.000 2.473 30 S HA 0.843 5.333 4.470 0.033 0.000 0.307 30 S C -0.099 174.640 174.600 0.231 0.000 1.094 30 S CA -0.054 58.270 58.200 0.207 0.000 1.070 30 S CB 1.355 64.628 63.200 0.122 0.000 1.019 30 S HN 1.154 nan 8.310 nan 0.000 0.480 31 G N 2.714 111.623 108.800 0.181 0.000 2.482 31 G HA2 0.674 4.654 3.960 0.033 0.000 0.317 31 G HA3 0.674 4.654 3.960 0.033 0.000 0.317 31 G C -1.492 173.310 174.900 -0.163 0.000 1.241 31 G CA -0.631 44.408 45.100 -0.102 0.000 0.967 31 G HN 0.675 nan 8.290 nan 0.000 0.482 32 E N -0.317 119.715 120.200 -0.279 0.000 2.314 32 E HA 0.689 5.059 4.350 0.033 0.000 0.272 32 E C 0.009 176.456 176.600 -0.255 0.000 0.884 32 E CA -0.699 55.582 56.400 -0.199 0.000 0.753 32 E CB 2.663 32.285 29.700 -0.131 0.000 1.213 32 E HN 0.898 nan 8.360 nan 0.000 0.432 33 G N 1.547 110.227 108.800 -0.201 0.000 2.441 33 G HA2 0.299 4.278 3.960 0.033 0.000 0.225 33 G HA3 0.299 4.278 3.960 0.033 0.000 0.225 33 G C -1.630 173.157 174.900 -0.188 0.000 1.200 33 G CA -0.541 44.438 45.100 -0.202 0.000 0.947 33 G HN 0.583 nan 8.290 nan 0.000 0.484 34 E N -1.347 118.714 120.200 -0.231 0.000 2.407 34 E HA 0.600 4.970 4.350 0.033 0.000 0.279 34 E C -0.634 175.712 176.600 -0.424 0.000 1.012 34 E CA -0.861 55.381 56.400 -0.264 0.000 0.800 34 E CB 1.736 31.339 29.700 -0.161 0.000 1.276 34 E HN 1.287 nan 8.360 nan 0.000 0.452 35 G N 0.415 108.826 108.800 -0.648 0.000 2.542 35 G HA2 0.476 4.456 3.960 0.033 0.000 0.311 35 G HA3 0.476 4.456 3.960 0.033 0.000 0.311 35 G C -1.543 173.201 174.900 -0.261 0.000 1.298 35 G CA -0.452 44.071 45.100 -0.962 0.000 0.973 35 G HN 0.416 nan 8.290 nan 0.000 0.487 36 D N 1.468 121.884 120.400 0.027 0.000 2.378 36 D HA 0.447 5.107 4.640 0.033 0.000 0.265 36 D C 1.173 177.678 176.300 0.342 0.000 1.229 36 D CA -0.149 54.008 54.000 0.261 0.000 0.914 36 D CB 1.281 42.239 40.800 0.263 0.000 1.140 36 D HN 0.361 nan 8.370 nan 0.000 0.516 37 A N 1.964 125.050 122.820 0.443 0.000 2.019 37 A HA -0.122 4.217 4.320 0.033 0.000 0.219 37 A C 2.003 179.668 177.584 0.135 0.000 1.164 37 A CA 1.481 53.712 52.037 0.324 0.000 0.644 37 A CB -0.326 18.841 19.000 0.278 0.000 0.805 37 A HN 0.509 nan 8.150 nan 0.000 0.449 38 T N -1.088 113.478 114.554 0.018 0.000 2.778 38 T HA -0.179 4.191 4.350 0.033 0.000 0.269 38 T C 0.949 175.363 174.700 -0.477 0.000 1.050 38 T CA 1.913 63.827 62.100 -0.309 0.000 1.137 38 T CB -0.412 68.109 68.868 -0.579 0.000 0.860 38 T HN 0.711 nan 8.240 nan 0.000 0.468 39 Y N -0.420 119.972 120.300 0.153 0.000 2.531 39 Y HA 0.467 5.035 4.550 0.030 0.000 0.249 39 Y C 1.646 177.686 175.900 0.233 0.000 1.168 39 Y CA -0.704 57.498 58.100 0.170 0.000 1.226 39 Y CB -0.042 38.527 38.460 0.181 0.000 1.177 39 Y HN 0.186 nan 8.280 nan 0.000 0.527 40 G N 1.646 110.608 108.800 0.270 0.000 2.341 40 G HA2 -0.360 3.620 3.960 0.033 0.000 0.292 40 G HA3 -0.360 3.620 3.960 0.033 0.000 0.292 40 G C 0.123 175.146 174.900 0.205 0.000 1.021 40 G CA 0.551 45.791 45.100 0.234 0.000 0.905 40 G HN 0.387 nan 8.290 nan 0.000 0.508 41 K N -0.315 120.171 120.400 0.144 0.000 2.206 41 K HA 0.726 5.066 4.320 0.033 0.000 0.264 41 K C -0.148 176.316 176.600 -0.225 0.000 0.967 41 K CA -0.923 55.266 56.287 -0.163 0.000 0.844 41 K CB 0.691 33.182 32.500 -0.016 0.000 1.099 41 K HN 0.154 nan 8.250 nan 0.000 0.441 42 L N 3.329 124.339 121.223 -0.354 0.000 2.362 42 L HA 0.447 4.806 4.340 0.033 0.000 0.275 42 L C -0.612 176.083 176.870 -0.293 0.000 0.998 42 L CA -0.777 53.885 54.840 -0.297 0.000 0.820 42 L CB 2.261 44.201 42.059 -0.199 0.000 1.270 42 L HN 0.752 nan 8.230 nan 0.000 0.415 43 T N 1.647 116.050 114.554 -0.252 0.000 2.864 43 T HA 0.773 5.143 4.350 0.033 0.000 0.299 43 T C -0.724 173.844 174.700 -0.219 0.000 1.011 43 T CA -0.602 61.373 62.100 -0.208 0.000 0.975 43 T CB 0.946 69.709 68.868 -0.174 0.000 0.962 43 T HN 0.320 nan 8.240 nan 0.000 0.448 44 L N 2.169 123.254 121.223 -0.230 0.000 2.422 44 L HA 0.652 5.012 4.340 0.033 0.000 0.264 44 L C -0.512 176.109 176.870 -0.415 0.000 0.984 44 L CA -1.000 53.607 54.840 -0.387 0.000 0.819 44 L CB 2.872 44.647 42.059 -0.474 0.000 1.330 44 L HN 0.612 nan 8.230 nan 0.000 0.410 45 K N 2.346 122.449 120.400 -0.495 0.000 2.358 45 K HA 0.617 4.957 4.320 0.033 0.000 0.260 45 K C -1.717 174.593 176.600 -0.484 0.000 0.956 45 K CA -0.394 55.685 56.287 -0.346 0.000 0.834 45 K CB 1.119 33.513 32.500 -0.177 0.000 1.102 45 K HN 0.311 nan 8.250 nan 0.000 0.431 46 F N 4.775 124.679 119.950 -0.077 0.000 2.443 46 F HA 0.511 5.124 4.527 0.143 0.000 0.335 46 F C 0.101 175.903 175.800 0.003 0.000 1.104 46 F CA -0.839 57.151 58.000 -0.016 0.000 1.013 46 F CB 1.376 40.383 39.000 0.011 0.000 1.136 46 F HN 0.216 nan 8.300 nan 0.000 0.470 47 I N 2.531 123.306 120.570 0.341 0.000 2.498 47 I HA 0.224 4.414 4.170 0.033 0.000 0.290 47 I C -0.882 175.507 176.117 0.452 0.000 1.032 47 I CA -0.783 60.720 61.300 0.338 0.000 1.073 47 I CB 1.895 40.001 38.000 0.176 0.000 1.251 47 I HN 0.577 nan 8.210 nan 0.000 0.426 48 C N 5.278 124.894 119.300 0.527 0.000 2.540 48 C HA 0.191 4.671 4.460 0.033 0.000 0.377 48 C C 1.794 176.921 174.990 0.227 0.000 1.274 48 C CA -0.070 59.158 59.018 0.349 0.000 1.718 48 C CB -0.739 27.148 27.740 0.244 0.000 2.391 48 C HN 0.958 nan 8.230 nan 0.000 0.565 49 T N 0.655 115.322 114.554 0.188 0.000 3.129 49 T HA -0.017 4.353 4.350 0.033 0.000 0.251 49 T C 1.122 175.885 174.700 0.105 0.000 1.117 49 T CA 1.004 63.182 62.100 0.131 0.000 1.034 49 T CB -0.325 68.608 68.868 0.109 0.000 0.968 49 T HN 0.834 nan 8.240 nan 0.000 0.526 50 T N -2.356 112.266 114.554 0.114 0.000 3.054 50 T HA 0.635 5.005 4.350 0.033 0.000 0.255 50 T C 1.216 175.964 174.700 0.079 0.000 1.035 50 T CA 0.123 62.278 62.100 0.091 0.000 0.941 50 T CB 0.316 69.248 68.868 0.107 0.000 1.026 50 T HN 0.821 nan 8.240 nan 0.000 0.533 51 G N 1.730 110.578 108.800 0.080 0.000 2.317 51 G HA2 -0.048 3.932 3.960 0.033 0.000 0.196 51 G HA3 -0.048 3.932 3.960 0.033 0.000 0.196 51 G C -1.109 173.821 174.900 0.049 0.000 1.255 51 G CA -0.562 44.574 45.100 0.060 0.000 1.243 51 G HN 0.530 nan 8.290 nan 0.000 0.535 52 K N 0.478 120.885 120.400 0.012 0.000 2.350 52 K HA 0.479 4.819 4.320 0.033 0.000 0.279 52 K C -0.015 176.521 176.600 -0.106 0.000 1.027 52 K CA -0.595 55.670 56.287 -0.038 0.000 0.969 52 K CB 0.741 33.207 32.500 -0.056 0.000 0.954 52 K HN 0.541 nan 8.250 nan 0.000 0.474 53 L N 7.856 128.951 121.223 -0.214 0.000 2.410 53 L HA 0.152 4.512 4.340 0.033 0.000 0.273 53 L C -1.748 174.888 176.870 -0.390 0.000 1.144 53 L CA -1.122 53.431 54.840 -0.478 0.000 0.863 53 L CB 0.959 42.513 42.059 -0.842 0.000 1.140 53 L HN 0.651 nan 8.230 nan 0.000 0.463 54 P HA 0.021 nan 4.420 nan 0.000 0.249 54 P C -0.427 176.578 177.300 -0.491 0.000 1.229 54 P CA 0.408 63.301 63.100 -0.345 0.000 0.788 54 P CB 0.093 31.585 31.700 -0.346 0.000 1.072 55 V N -4.966 114.602 119.914 -0.577 0.000 3.102 55 V HA 0.729 4.868 4.120 0.033 0.000 0.312 55 V C -3.229 172.617 176.094 -0.413 0.000 1.135 55 V CA -3.347 58.585 62.300 -0.613 0.000 1.022 55 V CB 1.592 33.084 31.823 -0.551 0.000 1.056 55 V HN -0.347 nan 8.190 nan 0.000 0.436 56 P HA 0.238 nan 4.420 nan 0.000 0.271 56 P C -0.115 177.142 177.300 -0.073 0.000 1.216 56 P CA 0.160 63.216 63.100 -0.073 0.000 0.771 56 P CB 0.452 32.122 31.700 -0.050 0.000 0.864 57 W N 4.278 125.619 121.300 0.068 0.000 2.304 57 W HA -0.166 4.475 4.660 -0.031 0.000 0.315 57 W C -0.653 175.913 176.519 0.079 0.000 1.233 57 W CA 1.550 58.943 57.345 0.080 0.000 1.261 57 W CB -2.432 27.155 29.460 0.212 0.000 1.150 57 W HN 0.545 nan 8.180 nan 0.000 0.494 58 P HA -0.186 nan 4.420 nan 0.000 0.219 58 P C 1.581 179.117 177.300 0.393 0.000 1.146 58 P CA 2.695 66.010 63.100 0.358 0.000 0.808 58 P CB -0.543 31.350 31.700 0.322 0.000 0.779 59 T N -3.836 110.806 114.554 0.146 0.000 3.072 59 T HA -0.012 4.358 4.350 0.033 0.000 0.266 59 T C 1.433 176.421 174.700 0.479 0.000 1.127 59 T CA 0.786 63.054 62.100 0.280 0.000 1.107 59 T CB -0.914 68.018 68.868 0.107 0.000 0.910 59 T HN 0.081 nan 8.240 nan 0.000 0.513 60 L N 0.274 121.675 121.223 0.296 0.000 2.640 60 L HA 0.266 4.626 4.340 0.033 0.000 0.230 60 L C 2.387 179.355 176.870 0.162 0.000 1.123 60 L CA -0.129 54.841 54.840 0.217 0.000 0.900 60 L CB 0.009 42.111 42.059 0.072 0.000 1.146 60 L HN 0.126 nan 8.230 nan 0.000 0.484 61 V N 0.499 120.510 119.914 0.162 0.000 2.287 61 V HA -0.300 3.840 4.120 0.033 0.000 0.248 61 V C 2.779 178.902 176.094 0.048 0.000 1.053 61 V CA 2.706 64.984 62.300 -0.037 0.000 1.027 61 V CB -0.858 30.735 31.823 -0.384 0.000 0.646 61 V HN 0.664 nan 8.190 nan 0.000 0.447 62 T N -3.252 111.428 114.554 0.210 0.000 2.867 62 T HA -0.198 4.172 4.350 0.033 0.000 0.268 62 T C 1.777 176.633 174.700 0.260 0.000 1.057 62 T CA 1.943 64.191 62.100 0.247 0.000 1.136 62 T CB -0.634 68.436 68.868 0.338 0.000 0.874 62 T HN 0.441 nan 8.240 nan 0.000 0.466 63 T N 2.227 116.940 114.554 0.266 0.000 2.737 63 T HA 0.180 4.549 4.350 0.033 0.000 0.265 63 T C 1.852 176.696 174.700 0.239 0.000 1.038 63 T CA 1.044 63.310 62.100 0.276 0.000 1.144 63 T CB -0.434 68.569 68.868 0.225 0.000 0.866 63 T HN 0.303 nan 8.240 nan 0.000 0.434 64 L N 1.218 122.505 121.223 0.106 0.000 2.217 64 L HA -0.025 4.335 4.340 0.033 0.000 0.211 64 L C 2.708 179.672 176.870 0.158 0.000 1.107 64 L CA 1.343 56.192 54.840 0.016 0.000 0.783 64 L CB -0.635 41.149 42.059 -0.460 0.000 0.919 64 L HN 0.428 nan 8.230 nan 0.000 0.442 65 T N -5.026 109.633 114.554 0.176 0.000 3.040 65 T HA -0.019 4.351 4.350 0.033 0.000 0.250 65 T C 1.657 176.527 174.700 0.284 0.000 1.058 65 T CA -0.307 61.918 62.100 0.207 0.000 0.988 65 T CB -0.168 68.775 68.868 0.125 0.000 0.993 65 T HN 0.047 nan 8.240 nan 0.000 0.519 66 F N 3.696 123.735 119.950 0.148 0.000 2.087 66 F HA 0.034 4.575 4.527 0.024 0.000 0.299 66 F C 2.204 178.113 175.800 0.182 0.000 1.100 66 F CA 1.437 59.547 58.000 0.183 0.000 1.226 66 F CB -1.085 38.044 39.000 0.214 0.000 0.983 66 F HN 0.344 nan 8.300 nan 0.000 0.479 67 G N -1.098 107.829 108.800 0.213 0.000 2.744 67 G HA2 0.071 4.051 3.960 0.033 0.000 0.211 67 G HA3 0.071 4.051 3.960 0.033 0.000 0.211 67 G C 1.017 175.971 174.900 0.091 0.000 1.143 67 G CA 0.831 45.950 45.100 0.032 0.000 0.788 67 G HN 0.438 nan 8.290 nan 0.000 0.534 68 V N -2.756 117.260 119.914 0.170 0.000 3.271 68 V HA 0.276 4.415 4.120 0.033 0.000 0.327 68 V C 1.584 177.767 176.094 0.148 0.000 1.389 68 V CA -0.008 62.444 62.300 0.253 0.000 1.156 68 V CB 0.110 32.135 31.823 0.337 0.000 1.103 68 V HN 0.254 nan 8.190 nan 0.000 0.453 69 Q N 0.663 120.441 119.800 -0.036 0.000 2.439 69 Q HA -0.123 4.237 4.340 0.033 0.000 0.211 69 Q C 2.229 177.917 176.000 -0.520 0.000 0.978 69 Q CA 1.748 57.324 55.803 -0.378 0.000 0.897 69 Q CB -0.319 27.951 28.738 -0.781 0.000 0.956 69 Q HN 1.025 nan 8.270 nan 0.000 0.483 70 C N -1.345 117.767 119.300 -0.312 0.000 2.430 70 C HA -0.024 4.456 4.460 0.033 0.000 0.288 70 C C 1.611 176.187 174.990 -0.691 0.000 1.448 70 C CA -0.224 58.517 59.018 -0.462 0.000 1.784 70 C CB -1.344 26.082 27.740 -0.523 0.000 1.776 70 C HN 0.249 nan 8.230 nan 0.000 0.547 71 F N 1.929 121.802 119.950 -0.128 0.000 2.732 71 F HA 0.241 4.782 4.527 0.024 0.000 0.303 71 F C 1.536 177.328 175.800 -0.013 0.000 1.110 71 F CA -0.116 57.866 58.000 -0.030 0.000 1.355 71 F CB -0.470 38.558 39.000 0.046 0.000 1.081 71 F HN 0.015 nan 8.300 nan 0.000 0.565 72 S N 1.083 116.826 115.700 0.071 0.000 2.558 72 S HA 0.026 4.516 4.470 0.033 0.000 0.288 72 S C 0.583 175.264 174.600 0.136 0.000 1.318 72 S CA -0.480 57.768 58.200 0.080 0.000 1.056 72 S CB 0.420 63.663 63.200 0.072 0.000 0.853 72 S HN 0.279 nan 8.310 nan 0.000 0.505 73 R N 2.269 122.814 120.500 0.076 0.000 2.242 73 R HA 0.143 4.503 4.340 0.033 0.000 0.334 73 R C -1.463 174.833 176.300 -0.006 0.000 1.071 73 R CA -0.158 55.982 56.100 0.066 0.000 0.922 73 R CB 0.058 30.386 30.300 0.047 0.000 1.023 73 R HN 0.555 nan 8.270 nan 0.000 0.458 74 Y N 6.305 126.580 120.300 -0.040 0.000 2.350 74 Y HA 0.267 4.835 4.550 0.030 0.000 0.340 74 Y C -1.722 174.122 175.900 -0.093 0.000 1.006 74 Y CA -2.278 55.778 58.100 -0.074 0.000 1.166 74 Y CB 1.172 39.587 38.460 -0.074 0.000 1.168 74 Y HN 0.585 nan 8.280 nan 0.000 0.502 75 P HA -0.076 nan 4.420 nan 0.000 0.266 75 P C 0.510 177.778 177.300 -0.053 0.000 1.193 75 P CA 0.326 63.391 63.100 -0.058 0.000 0.770 75 P CB 0.816 32.426 31.700 -0.150 0.000 0.836 76 D N 1.726 122.147 120.400 0.036 0.000 2.157 76 D HA -0.284 4.376 4.640 0.033 0.000 0.191 76 D C 1.515 177.844 176.300 0.048 0.000 1.004 76 D CA 1.536 55.566 54.000 0.050 0.000 0.854 76 D CB -0.192 40.656 40.800 0.080 0.000 0.936 76 D HN 0.582 nan 8.370 nan 0.000 0.446 77 H N -0.735 118.364 119.070 0.050 0.000 2.561 77 H HA 0.009 4.586 4.556 0.034 0.000 0.278 77 H C 1.267 176.648 175.328 0.089 0.000 1.014 77 H CA 0.637 56.718 56.048 0.054 0.000 1.211 77 H CB -0.355 29.434 29.762 0.045 0.000 1.365 77 H HN 0.344 nan 8.280 nan 0.000 0.594 78 M N 0.330 119.745 119.600 -0.309 0.000 2.346 78 M HA 0.141 4.641 4.480 0.033 0.000 0.280 78 M C 1.406 177.757 176.300 0.085 0.000 1.075 78 M CA -0.049 55.207 55.300 -0.073 0.000 0.989 78 M CB 0.591 33.058 32.600 -0.221 0.000 1.447 78 M HN 0.034 nan 8.290 nan 0.000 0.511 79 K N 0.723 121.124 120.400 0.000 0.000 2.283 79 K HA -0.144 4.195 4.320 0.033 0.000 0.202 79 K C 1.324 177.827 176.600 -0.163 0.000 1.048 79 K CA 1.045 57.296 56.287 -0.061 0.000 0.948 79 K CB 0.031 32.505 32.500 -0.044 0.000 0.742 79 K HN 0.400 nan 8.250 nan 0.000 0.458 80 Q N -0.385 119.291 119.800 -0.207 0.000 2.482 80 Q HA -0.038 4.322 4.340 0.033 0.000 0.209 80 Q C 0.641 176.320 176.000 -0.536 0.000 0.961 80 Q CA 0.847 56.440 55.803 -0.351 0.000 0.945 80 Q CB 0.029 28.540 28.738 -0.377 0.000 1.012 80 Q HN 0.364 nan 8.270 nan 0.000 0.515 81 H N -0.464 118.511 119.070 -0.158 0.000 2.594 81 H HA 0.139 4.714 4.556 0.032 0.000 0.279 81 H C -0.257 174.890 175.328 -0.302 0.000 1.042 81 H CA -0.039 55.906 56.048 -0.172 0.000 1.177 81 H CB 0.615 30.242 29.762 -0.225 0.000 1.524 81 H HN 0.183 nan 8.280 nan 0.000 0.537 82 D N 0.960 121.072 120.400 -0.480 0.000 2.494 82 D HA -0.047 4.612 4.640 0.033 0.000 0.217 82 D C 1.064 177.140 176.300 -0.373 0.000 1.153 82 D CA -0.546 52.983 54.000 -0.784 0.000 0.954 82 D CB -0.378 39.773 40.800 -1.083 0.000 1.034 82 D HN 0.070 nan 8.370 nan 0.000 0.518 83 F N 3.290 122.978 119.950 -0.436 0.000 2.095 83 F HA -0.204 4.340 4.527 0.028 0.000 0.298 83 F C 1.174 176.730 175.800 -0.408 0.000 1.104 83 F CA 1.544 59.270 58.000 -0.456 0.000 1.232 83 F CB -0.223 38.411 39.000 -0.609 0.000 0.987 83 F HN 0.223 nan 8.300 nan 0.000 0.475 84 F N 1.096 120.920 119.950 -0.210 0.000 2.069 84 F HA -0.165 4.389 4.527 0.045 0.000 0.298 84 F C 2.395 178.022 175.800 -0.289 0.000 1.113 84 F CA 1.909 59.765 58.000 -0.240 0.000 1.214 84 F CB -1.070 37.913 39.000 -0.029 0.000 0.978 84 F HN -0.139 nan 8.300 nan 0.000 0.474 85 K N 0.191 120.488 120.400 -0.172 0.000 2.148 85 K HA -0.108 4.232 4.320 0.033 0.000 0.204 85 K C 2.237 178.773 176.600 -0.106 0.000 1.050 85 K CA 1.431 57.590 56.287 -0.214 0.000 0.942 85 K CB -0.430 31.863 32.500 -0.345 0.000 0.724 85 K HN 0.327 nan 8.250 nan 0.000 0.446 86 S N 0.880 116.441 115.700 -0.232 0.000 2.447 86 S HA -0.064 4.426 4.470 0.033 0.000 0.233 86 S C 2.099 176.569 174.600 -0.218 0.000 1.006 86 S CA 0.866 58.938 58.200 -0.213 0.000 0.957 86 S CB -0.097 62.951 63.200 -0.254 0.000 0.773 86 S HN 0.268 nan 8.310 nan 0.000 0.507 87 A N 1.048 123.677 122.820 -0.319 0.000 2.167 87 A HA 0.385 4.725 4.320 0.033 0.000 0.214 87 A C 1.029 178.617 177.584 0.006 0.000 1.151 87 A CA 0.236 52.142 52.037 -0.218 0.000 0.735 87 A CB -0.341 18.454 19.000 -0.341 0.000 0.802 87 A HN 0.491 nan 8.150 nan 0.000 0.467 88 M N -0.072 119.579 119.600 0.085 0.000 2.288 88 M HA 0.233 4.733 4.480 0.033 0.000 0.334 88 M C -1.727 174.627 176.300 0.089 0.000 1.150 88 M CA -2.501 52.923 55.300 0.207 0.000 1.118 88 M CB 0.254 33.136 32.600 0.470 0.000 1.501 88 M HN -0.042 nan 8.290 nan 0.000 0.462 89 P HA 0.019 nan 4.420 nan 0.000 0.240 89 P C 0.391 177.794 177.300 0.172 0.000 1.190 89 P CA 0.865 64.061 63.100 0.160 0.000 0.781 89 P CB 0.290 31.966 31.700 -0.041 0.000 0.931 90 E N 0.475 120.730 120.200 0.091 0.000 2.110 90 E HA 0.126 4.496 4.350 0.033 0.000 0.193 90 E C 1.417 178.059 176.600 0.070 0.000 0.988 90 E CA 1.296 57.737 56.400 0.068 0.000 0.804 90 E CB -0.705 29.021 29.700 0.043 0.000 0.745 90 E HN 0.327 nan 8.360 nan 0.000 0.458 91 G N -0.551 108.303 108.800 0.090 0.000 2.582 91 G HA2 -0.099 3.881 3.960 0.033 0.000 0.222 91 G HA3 -0.099 3.881 3.960 0.033 0.000 0.222 91 G C -1.073 173.916 174.900 0.149 0.000 1.311 91 G CA -0.492 44.642 45.100 0.057 0.000 0.915 91 G HN 0.333 nan 8.290 nan 0.000 0.528 92 Y N -3.367 116.955 120.300 0.036 0.000 2.597 92 Y HA 0.757 5.323 4.550 0.026 0.000 0.340 92 Y C -0.247 175.672 175.900 0.031 0.000 1.097 92 Y CA -1.489 56.651 58.100 0.066 0.000 1.037 92 Y CB 1.062 39.617 38.460 0.158 0.000 1.305 92 Y HN 0.773 nan 8.280 nan 0.000 0.463 93 V N 2.687 122.727 119.914 0.211 0.000 2.539 93 V HA 0.454 4.594 4.120 0.033 0.000 0.292 93 V C -0.689 175.503 176.094 0.162 0.000 1.045 93 V CA -0.615 61.750 62.300 0.108 0.000 0.945 93 V CB 1.363 33.237 31.823 0.084 0.000 0.993 93 V HN 0.836 nan 8.190 nan 0.000 0.464 94 Q N 3.415 123.240 119.800 0.041 0.000 2.347 94 Q HA 0.676 5.036 4.340 0.033 0.000 0.271 94 Q C -1.294 174.773 176.000 0.111 0.000 1.064 94 Q CA -0.681 55.114 55.803 -0.013 0.000 0.800 94 Q CB 3.026 31.391 28.738 -0.622 0.000 1.304 94 Q HN 0.686 nan 8.270 nan 0.000 0.438 95 E N 0.633 120.970 120.200 0.228 0.000 2.317 95 E HA 0.807 5.177 4.350 0.033 0.000 0.270 95 E C -1.423 175.352 176.600 0.292 0.000 0.885 95 E CA -0.935 55.604 56.400 0.232 0.000 0.760 95 E CB 2.322 32.086 29.700 0.107 0.000 1.227 95 E HN 0.633 nan 8.360 nan 0.000 0.434 96 A N 1.324 124.279 122.820 0.225 0.000 2.539 96 A HA 0.702 5.042 4.320 0.033 0.000 0.296 96 A C -0.996 176.620 177.584 0.052 0.000 1.073 96 A CA -0.640 51.441 52.037 0.073 0.000 0.700 96 A CB 2.063 21.056 19.000 -0.013 0.000 1.296 96 A HN 0.417 nan 8.150 nan 0.000 0.405 97 T N 1.873 116.426 114.554 -0.002 0.000 2.809 97 T HA 0.574 4.944 4.350 0.033 0.000 0.284 97 T C -0.611 173.999 174.700 -0.150 0.000 0.992 97 T CA 0.065 62.162 62.100 -0.005 0.000 0.957 97 T CB 0.373 69.267 68.868 0.043 0.000 0.942 97 T HN 0.428 nan 8.240 nan 0.000 0.439 98 I N 2.732 123.179 120.570 -0.206 0.000 2.382 98 I HA 0.330 4.520 4.170 0.033 0.000 0.285 98 I C 0.043 175.862 176.117 -0.498 0.000 1.007 98 I CA -0.593 60.378 61.300 -0.549 0.000 1.142 98 I CB 1.483 39.110 38.000 -0.622 0.000 1.289 98 I HN 0.483 nan 8.210 nan 0.000 0.453 99 S N 6.337 121.725 115.700 -0.520 0.000 2.448 99 S HA 0.508 4.998 4.470 0.033 0.000 0.320 99 S C -0.426 173.909 174.600 -0.442 0.000 1.071 99 S CA -0.493 57.491 58.200 -0.359 0.000 1.113 99 S CB 0.273 63.339 63.200 -0.224 0.000 0.972 99 S HN 0.259 nan 8.310 nan 0.000 0.465 100 F N 2.824 122.656 119.950 -0.196 0.000 2.424 100 F HA 0.293 4.824 4.527 0.006 0.000 0.356 100 F C 0.926 176.653 175.800 -0.122 0.000 1.110 100 F CA -0.700 57.224 58.000 -0.127 0.000 1.161 100 F CB 0.591 39.545 39.000 -0.077 0.000 1.115 100 F HN 0.385 nan 8.300 nan 0.000 0.507 101 K N 3.900 124.324 120.400 0.040 0.000 2.484 101 K HA -0.077 4.262 4.320 0.033 0.000 0.280 101 K C 0.103 176.714 176.600 0.019 0.000 1.013 101 K CA 0.332 56.620 56.287 0.002 0.000 1.029 101 K CB 0.200 32.697 32.500 -0.005 0.000 0.902 101 K HN 0.744 nan 8.250 nan 0.000 0.481 102 D N 1.648 122.038 120.400 -0.016 0.000 3.012 102 D HA -0.207 4.453 4.640 0.033 0.000 0.222 102 D C -0.394 175.886 176.300 -0.033 0.000 1.167 102 D CA 1.360 55.346 54.000 -0.022 0.000 0.854 102 D CB -0.549 40.246 40.800 -0.009 0.000 1.107 102 D HN 0.715 nan 8.370 nan 0.000 0.421 103 D N -2.020 118.344 120.400 -0.061 0.000 3.236 103 D HA 0.534 5.194 4.640 0.033 0.000 0.325 103 D C 0.598 176.700 176.300 -0.331 0.000 1.352 103 D CA 0.281 54.198 54.000 -0.138 0.000 0.979 103 D CB 0.598 41.369 40.800 -0.049 0.000 1.410 103 D HN 0.009 nan 8.370 nan 0.000 0.588 104 G N -0.781 107.500 108.800 -0.865 0.000 2.510 104 G HA2 0.507 4.487 3.960 0.033 0.000 0.280 104 G HA3 0.507 4.487 3.960 0.033 0.000 0.280 104 G C -0.550 173.831 174.900 -0.864 0.000 1.386 104 G CA -0.280 44.026 45.100 -1.323 0.000 1.047 104 G HN 0.662 nan 8.290 nan 0.000 0.527 105 N N -2.776 115.593 118.700 -0.553 0.000 2.242 105 N HA 0.463 5.223 4.740 0.033 0.000 0.292 105 N C -1.831 173.921 175.510 0.403 0.000 1.125 105 N CA -0.823 52.233 53.050 0.009 0.000 0.783 105 N CB 1.644 40.110 38.487 -0.035 0.000 1.558 105 N HN 0.322 nan 8.380 nan 0.000 0.472 106 Y N 0.278 120.803 120.300 0.374 0.000 2.342 106 Y HA 0.493 5.043 4.550 -0.000 0.000 0.334 106 Y C 0.106 176.087 175.900 0.135 0.000 1.067 106 Y CA -0.967 57.304 58.100 0.286 0.000 1.128 106 Y CB 1.431 40.069 38.460 0.296 0.000 1.200 106 Y HN 0.399 nan 8.280 nan 0.000 0.464 107 K N 1.874 122.441 120.400 0.279 0.000 2.345 107 K HA 0.587 4.927 4.320 0.033 0.000 0.255 107 K C -0.595 176.094 176.600 0.150 0.000 0.934 107 K CA -0.739 55.650 56.287 0.170 0.000 0.801 107 K CB 1.934 34.509 32.500 0.124 0.000 1.137 107 K HN 0.766 nan 8.250 nan 0.000 0.424 108 T N -0.257 114.388 114.554 0.151 0.000 2.907 108 T HA 0.552 4.922 4.350 0.033 0.000 0.292 108 T C -0.632 174.156 174.700 0.147 0.000 1.043 108 T CA -1.029 61.160 62.100 0.148 0.000 1.003 108 T CB 2.064 71.052 68.868 0.201 0.000 1.084 108 T HN 0.573 nan 8.240 nan 0.000 0.483 109 R N 0.723 121.289 120.500 0.110 0.000 2.575 109 R HA 0.745 5.104 4.340 0.033 0.000 0.293 109 R C -1.610 174.728 176.300 0.063 0.000 0.983 109 R CA -0.644 55.509 56.100 0.088 0.000 0.887 109 R CB 1.715 32.050 30.300 0.058 0.000 1.184 109 R HN 1.067 nan 8.270 nan 0.000 0.445 110 A N 3.222 126.064 122.820 0.037 0.000 2.556 110 A HA 0.555 4.895 4.320 0.033 0.000 0.294 110 A C -1.527 176.023 177.584 -0.056 0.000 1.091 110 A CA -0.784 51.246 52.037 -0.011 0.000 0.704 110 A CB 1.964 20.952 19.000 -0.021 0.000 1.300 110 A HN 0.747 nan 8.150 nan 0.000 0.406 111 E N 0.313 120.470 120.200 -0.073 0.000 2.234 111 E HA 0.557 4.927 4.350 0.033 0.000 0.266 111 E C -1.485 175.016 176.600 -0.164 0.000 0.877 111 E CA -0.763 55.574 56.400 -0.105 0.000 0.758 111 E CB 2.439 32.106 29.700 -0.054 0.000 1.170 111 E HN 0.373 nan 8.360 nan 0.000 0.415 112 V N 3.468 123.208 119.914 -0.289 0.000 2.540 112 V HA 0.541 4.681 4.120 0.033 0.000 0.302 112 V C -0.265 175.666 176.094 -0.272 0.000 1.035 112 V CA -0.708 61.397 62.300 -0.326 0.000 0.873 112 V CB 1.387 32.887 31.823 -0.539 0.000 0.992 112 V HN 0.715 nan 8.190 nan 0.000 0.428 113 K N 2.949 123.244 120.400 -0.176 0.000 2.615 113 K HA 0.583 4.923 4.320 0.033 0.000 0.291 113 K C -1.664 174.878 176.600 -0.097 0.000 1.017 113 K CA -0.911 55.332 56.287 -0.074 0.000 0.882 113 K CB 1.477 33.969 32.500 -0.012 0.000 1.522 113 K HN 0.250 nan 8.250 nan 0.000 0.412 114 F N 1.349 121.288 119.950 -0.018 0.000 2.399 114 F HA 0.232 4.784 4.527 0.041 0.000 0.342 114 F C 0.415 176.204 175.800 -0.018 0.000 1.106 114 F CA 0.057 58.045 58.000 -0.020 0.000 1.196 114 F CB 1.075 40.050 39.000 -0.042 0.000 1.163 114 F HN 0.297 nan 8.300 nan 0.000 0.547 115 E N 2.782 123.074 120.200 0.154 0.000 2.255 115 E HA 0.355 4.725 4.350 0.033 0.000 0.245 115 E C 0.658 177.325 176.600 0.113 0.000 0.909 115 E CA -0.019 56.438 56.400 0.096 0.000 0.747 115 E CB 1.146 30.872 29.700 0.043 0.000 1.215 115 E HN 0.820 nan 8.360 nan 0.000 0.424 116 G N 4.534 113.394 108.800 0.100 0.000 2.591 116 G HA2 -0.337 3.642 3.960 0.033 0.000 0.298 116 G HA3 -0.337 3.642 3.960 0.033 0.000 0.298 116 G C 0.344 175.321 174.900 0.129 0.000 1.195 116 G CA 0.368 45.511 45.100 0.073 0.000 0.989 116 G HN 0.523 nan 8.290 nan 0.000 0.551 117 D N 1.429 121.895 120.400 0.111 0.000 2.340 117 D HA 0.264 4.924 4.640 0.033 0.000 0.217 117 D C 0.746 177.209 176.300 0.271 0.000 1.081 117 D CA 0.904 54.994 54.000 0.150 0.000 0.842 117 D CB 0.222 41.053 40.800 0.052 0.000 0.934 117 D HN 0.335 nan 8.370 nan 0.000 0.511 118 T N 1.505 116.191 114.554 0.219 0.000 2.795 118 T HA 0.229 4.599 4.350 0.033 0.000 0.282 118 T C 0.014 174.664 174.700 -0.084 0.000 0.980 118 T CA -0.639 61.514 62.100 0.089 0.000 1.012 118 T CB 2.117 71.008 68.868 0.038 0.000 0.936 118 T HN -0.076 nan 8.240 nan 0.000 0.457 119 L N 5.240 126.309 121.223 -0.257 0.000 2.278 119 L HA 0.482 4.842 4.340 0.033 0.000 0.287 119 L C -0.903 175.859 176.870 -0.181 0.000 1.072 119 L CA -0.130 54.420 54.840 -0.482 0.000 0.819 119 L CB 0.321 42.162 42.059 -0.363 0.000 1.176 119 L HN 0.407 nan 8.230 nan 0.000 0.435 120 V N 6.128 125.939 119.914 -0.172 0.000 2.495 120 V HA 0.471 4.611 4.120 0.033 0.000 0.298 120 V C -0.070 175.978 176.094 -0.077 0.000 1.031 120 V CA -0.888 61.365 62.300 -0.079 0.000 0.871 120 V CB 2.080 33.872 31.823 -0.051 0.000 0.988 120 V HN 0.739 nan 8.190 nan 0.000 0.432 121 N N 4.789 123.472 118.700 -0.028 0.000 2.442 121 N HA 0.509 5.269 4.740 0.033 0.000 0.274 121 N C -0.952 174.562 175.510 0.007 0.000 1.002 121 N CA -0.677 52.360 53.050 -0.021 0.000 0.910 121 N CB 2.447 40.952 38.487 0.031 0.000 1.244 121 N HN 0.529 nan 8.380 nan 0.000 0.492 122 R N 2.199 122.692 120.500 -0.012 0.000 2.437 122 R HA 0.615 4.975 4.340 0.033 0.000 0.310 122 R C -0.540 175.764 176.300 0.006 0.000 0.955 122 R CA -0.492 55.611 56.100 0.004 0.000 0.851 122 R CB 1.704 32.000 30.300 -0.006 0.000 1.161 122 R HN 0.487 nan 8.270 nan 0.000 0.446 123 I N 1.549 122.132 120.570 0.021 0.000 2.582 123 I HA 0.311 4.501 4.170 0.033 0.000 0.292 123 I C -0.417 175.699 176.117 -0.001 0.000 1.066 123 I CA -0.773 60.544 61.300 0.029 0.000 1.053 123 I CB 2.565 40.603 38.000 0.063 0.000 1.241 123 I HN 0.418 nan 8.210 nan 0.000 0.421 124 E N 5.797 125.998 120.200 0.001 0.000 2.187 124 E HA 0.609 4.979 4.350 0.033 0.000 0.268 124 E C -1.293 175.294 176.600 -0.023 0.000 0.896 124 E CA -0.739 55.642 56.400 -0.032 0.000 0.766 124 E CB 3.141 32.829 29.700 -0.021 0.000 1.142 124 E HN 0.387 nan 8.360 nan 0.000 0.408 125 L N 2.920 124.092 121.223 -0.086 0.000 2.362 125 L HA 0.553 4.913 4.340 0.033 0.000 0.275 125 L C -1.285 175.538 176.870 -0.079 0.000 0.998 125 L CA -0.814 53.980 54.840 -0.077 0.000 0.820 125 L CB 1.109 43.076 42.059 -0.152 0.000 1.270 125 L HN 0.262 nan 8.230 nan 0.000 0.415 126 K N 3.295 123.704 120.400 0.016 0.000 2.463 126 K HA 0.712 5.052 4.320 0.033 0.000 0.255 126 K C -0.729 175.988 176.600 0.195 0.000 0.942 126 K CA -0.337 55.989 56.287 0.066 0.000 0.814 126 K CB 1.925 34.466 32.500 0.069 0.000 1.122 126 K HN 0.653 nan 8.250 nan 0.000 0.425 127 G N 4.577 113.534 108.800 0.262 0.000 2.415 127 G HA2 0.701 4.681 3.960 0.033 0.000 0.327 127 G HA3 0.701 4.681 3.960 0.033 0.000 0.327 127 G C -0.753 174.430 174.900 0.472 0.000 1.182 127 G CA -0.783 44.652 45.100 0.558 0.000 0.924 127 G HN 0.718 nan 8.290 nan 0.000 0.470 128 I N -1.546 119.285 120.570 0.435 0.000 3.074 128 I HA 0.653 4.843 4.170 0.033 0.000 0.310 128 I C -0.536 175.608 176.117 0.045 0.000 1.153 128 I CA -1.042 60.402 61.300 0.241 0.000 0.993 128 I CB 2.664 40.740 38.000 0.127 0.000 1.237 128 I HN 0.451 nan 8.210 nan 0.000 0.443 129 D N 1.117 121.534 120.400 0.030 0.000 2.945 129 D HA -0.195 4.465 4.640 0.033 0.000 0.225 129 D C -0.561 175.617 176.300 -0.204 0.000 1.158 129 D CA 1.117 55.065 54.000 -0.086 0.000 0.805 129 D CB -1.258 39.457 40.800 -0.142 0.000 1.098 129 D HN 0.433 nan 8.370 nan 0.000 0.426 130 F N 0.860 120.818 119.950 0.014 0.000 2.418 130 F HA 0.208 4.753 4.527 0.031 0.000 0.341 130 F C 1.673 177.458 175.800 -0.025 0.000 1.120 130 F CA 0.011 57.994 58.000 -0.027 0.000 1.232 130 F CB 0.666 39.634 39.000 -0.053 0.000 1.175 130 F HN -0.405 nan 8.300 nan 0.000 0.569 131 K N 1.968 122.437 120.400 0.115 0.000 2.276 131 K HA 0.077 4.417 4.320 0.033 0.000 0.283 131 K C 0.628 177.262 176.600 0.057 0.000 1.044 131 K CA -0.352 55.970 56.287 0.058 0.000 0.944 131 K CB 1.083 33.595 32.500 0.019 0.000 1.012 131 K HN 0.506 nan 8.250 nan 0.000 0.472 132 E N 1.241 121.468 120.200 0.044 0.000 2.130 132 E HA -0.205 4.165 4.350 0.033 0.000 0.196 132 E C 0.314 176.909 176.600 -0.007 0.000 0.998 132 E CA 1.486 57.903 56.400 0.027 0.000 0.806 132 E CB 0.002 29.724 29.700 0.036 0.000 0.738 132 E HN 0.495 nan 8.360 nan 0.000 0.459 133 D N -0.696 119.701 120.400 -0.005 0.000 2.788 133 D HA 0.214 4.874 4.640 0.033 0.000 0.289 133 D C 0.163 176.452 176.300 -0.018 0.000 1.340 133 D CA 0.026 54.016 54.000 -0.016 0.000 0.831 133 D CB -0.005 40.792 40.800 -0.005 0.000 1.103 133 D HN 0.107 nan 8.370 nan 0.000 0.476 134 G N -0.392 108.395 108.800 -0.021 0.000 2.535 134 G HA2 -0.013 3.967 3.960 0.033 0.000 0.282 134 G HA3 -0.013 3.967 3.960 0.033 0.000 0.282 134 G C 1.077 175.944 174.900 -0.056 0.000 1.350 134 G CA -0.423 44.663 45.100 -0.022 0.000 1.039 134 G HN 0.137 nan 8.290 nan 0.000 0.509 135 N N -0.912 117.756 118.700 -0.053 0.000 2.396 135 N HA -0.067 4.693 4.740 0.033 0.000 0.180 135 N C 1.981 177.389 175.510 -0.170 0.000 1.028 135 N CA 0.630 53.635 53.050 -0.076 0.000 0.893 135 N CB 0.025 38.492 38.487 -0.033 0.000 0.967 135 N HN 0.355 nan 8.380 nan 0.000 0.440 136 I N 0.567 120.998 120.570 -0.233 0.000 2.405 136 I HA -0.052 4.138 4.170 0.033 0.000 0.236 136 I C 2.133 177.937 176.117 -0.522 0.000 1.071 136 I CA 0.519 61.564 61.300 -0.425 0.000 1.398 136 I CB -0.422 37.232 38.000 -0.576 0.000 1.162 136 I HN -0.066 nan 8.210 nan 0.000 0.432 137 L N 0.391 121.367 121.223 -0.412 0.000 2.275 137 L HA -0.069 4.291 4.340 0.033 0.000 0.215 137 L C 2.149 178.797 176.870 -0.369 0.000 1.119 137 L CA 1.155 55.727 54.840 -0.445 0.000 0.790 137 L CB -0.901 40.996 42.059 -0.269 0.000 0.919 137 L HN 0.424 nan 8.230 nan 0.000 0.443 138 G N -2.837 105.821 108.800 -0.236 0.000 2.985 138 G HA2 -0.073 3.907 3.960 0.033 0.000 0.209 138 G HA3 -0.073 3.907 3.960 0.033 0.000 0.209 138 G C 0.298 175.179 174.900 -0.032 0.000 1.165 138 G CA -0.266 44.774 45.100 -0.100 0.000 0.776 138 G HN 0.525 nan 8.290 nan 0.000 0.541 139 H N -0.289 118.708 119.070 -0.121 0.000 2.672 139 H HA -0.108 4.465 4.556 0.029 0.000 0.325 139 H C 0.602 175.895 175.328 -0.060 0.000 1.158 139 H CA 1.254 57.239 56.048 -0.105 0.000 1.134 139 H CB -1.216 28.484 29.762 -0.104 0.000 1.553 139 H HN 0.489 nan 8.280 nan 0.000 0.419 140 K N 0.661 121.065 120.400 0.007 0.000 2.399 140 K HA 0.292 4.631 4.320 0.033 0.000 0.204 140 K C 0.671 177.288 176.600 0.029 0.000 1.023 140 K CA -0.026 56.273 56.287 0.020 0.000 1.127 140 K CB 1.171 33.672 32.500 0.001 0.000 0.856 140 K HN 0.148 nan 8.250 nan 0.000 0.514 141 L N 1.754 122.997 121.223 0.032 0.000 2.309 141 L HA 0.273 4.633 4.340 0.033 0.000 0.282 141 L C 0.347 177.279 176.870 0.103 0.000 1.036 141 L CA -0.737 54.133 54.840 0.051 0.000 0.806 141 L CB 1.299 43.355 42.059 -0.004 0.000 1.220 141 L HN 0.076 nan 8.230 nan 0.000 0.429 142 E N 0.980 121.247 120.200 0.112 0.000 2.415 142 E HA -0.082 4.288 4.350 0.033 0.000 0.262 142 E C -1.004 175.721 176.600 0.209 0.000 1.038 142 E CA 0.046 56.532 56.400 0.144 0.000 0.921 142 E CB 0.640 30.407 29.700 0.113 0.000 0.950 142 E HN 0.330 nan 8.360 nan 0.000 0.438 143 Y N 4.730 125.085 120.300 0.092 0.000 2.636 143 Y HA 0.098 4.676 4.550 0.046 0.000 0.334 143 Y C -0.750 175.222 175.900 0.120 0.000 1.286 143 Y CA -0.289 57.877 58.100 0.111 0.000 1.688 143 Y CB -0.794 37.712 38.460 0.077 0.000 1.662 143 Y HN 0.489 nan 8.280 nan 0.000 0.465 144 N N 1.248 119.951 118.700 0.006 0.000 3.179 144 N HA 0.328 5.088 4.740 0.033 0.000 0.250 144 N C -2.399 173.201 175.510 0.151 0.000 1.507 144 N CA -1.051 52.010 53.050 0.018 0.000 0.883 144 N CB 1.106 39.630 38.487 0.061 0.000 1.435 144 N HN 0.147 nan 8.380 nan 0.000 0.532 145 Y N -0.070 120.236 120.300 0.010 0.000 2.287 145 Y HA 0.403 5.052 4.550 0.165 0.000 0.321 145 Y C -1.308 174.631 175.900 0.065 0.000 1.173 145 Y CA -0.734 57.401 58.100 0.058 0.000 1.124 145 Y CB 1.165 39.656 38.460 0.051 0.000 1.201 145 Y HN 0.561 nan 8.280 nan 0.000 0.421 146 N N 2.278 120.904 118.700 -0.122 0.000 2.453 146 N HA 0.116 4.876 4.740 0.033 0.000 0.253 146 N C -0.164 175.415 175.510 0.116 0.000 1.252 146 N CA 0.112 53.155 53.050 -0.012 0.000 0.917 146 N CB 1.011 39.453 38.487 -0.075 0.000 1.117 146 N HN 0.622 nan 8.380 nan 0.000 0.442 147 S N 0.279 116.046 115.700 0.112 0.000 2.572 147 S HA 0.284 4.774 4.470 0.033 0.000 0.279 147 S C -0.167 174.505 174.600 0.120 0.000 1.341 147 S CA -0.146 58.116 58.200 0.103 0.000 1.043 147 S CB 0.094 63.319 63.200 0.043 0.000 0.887 147 S HN 0.837 nan 8.310 nan 0.000 0.516 148 H N -0.831 118.227 119.070 -0.020 0.000 2.981 148 H HA 0.636 5.202 4.556 0.016 0.000 0.327 148 H C -1.524 173.715 175.328 -0.147 0.000 1.342 148 H CA -1.137 54.867 56.048 -0.074 0.000 1.123 148 H CB 0.439 30.158 29.762 -0.072 0.000 1.851 148 H HN 0.510 nan 8.280 nan 0.000 0.531 149 N N -0.067 118.528 118.700 -0.175 0.000 2.430 149 N HA 0.469 5.229 4.740 0.033 0.000 0.298 149 N C -1.180 174.048 175.510 -0.471 0.000 1.130 149 N CA -0.699 52.104 53.050 -0.412 0.000 0.894 149 N CB 2.444 40.510 38.487 -0.701 0.000 1.209 149 N HN 0.422 nan 8.380 nan 0.000 0.503 150 V N 2.636 122.213 119.914 -0.561 0.000 2.349 150 V HA 0.280 4.420 4.120 0.033 0.000 0.284 150 V C -1.057 174.860 176.094 -0.296 0.000 1.014 150 V CA -0.669 61.335 62.300 -0.494 0.000 0.826 150 V CB -0.011 31.507 31.823 -0.508 0.000 1.009 150 V HN 0.483 nan 8.190 nan 0.000 0.431 151 Y N 5.120 125.499 120.300 0.131 0.000 2.404 151 Y HA 0.526 5.098 4.550 0.036 0.000 0.344 151 Y C 0.422 176.369 175.900 0.077 0.000 0.995 151 Y CA -0.356 57.807 58.100 0.106 0.000 1.201 151 Y CB 0.780 39.297 38.460 0.096 0.000 1.151 151 Y HN 0.448 nan 8.280 nan 0.000 0.517 152 I N 3.896 124.499 120.570 0.054 0.000 2.412 152 I HA 0.444 4.634 4.170 0.033 0.000 0.296 152 I C -0.120 175.996 176.117 -0.002 0.000 0.987 152 I CA -0.521 60.760 61.300 -0.033 0.000 1.180 152 I CB 1.725 39.566 38.000 -0.265 0.000 1.340 152 I HN 0.612 nan 8.210 nan 0.000 0.455 153 T N 2.191 116.767 114.554 0.036 0.000 2.903 153 T HA 0.774 5.144 4.350 0.033 0.000 0.299 153 T C -0.407 174.296 174.700 0.005 0.000 1.093 153 T CA -0.906 61.222 62.100 0.047 0.000 1.002 153 T CB 1.828 70.736 68.868 0.067 0.000 1.127 153 T HN 0.623 nan 8.240 nan 0.000 0.488 154 A N 1.198 124.028 122.820 0.016 0.000 2.371 154 A HA 0.548 4.888 4.320 0.033 0.000 0.257 154 A C 0.025 177.594 177.584 -0.025 0.000 1.089 154 A CA -0.402 51.620 52.037 -0.026 0.000 0.794 154 A CB 0.102 19.108 19.000 0.010 0.000 1.029 154 A HN 0.863 nan 8.150 nan 0.000 0.488 155 D N 1.087 121.451 120.400 -0.060 0.000 2.434 155 D HA 0.274 4.934 4.640 0.033 0.000 0.275 155 D C 0.713 176.996 176.300 -0.028 0.000 1.172 155 D CA -0.233 53.748 54.000 -0.032 0.000 0.916 155 D CB 0.610 41.387 40.800 -0.039 0.000 1.041 155 D HN 0.517 nan 8.370 nan 0.000 0.501 156 K N 0.736 121.132 120.400 -0.007 0.000 2.211 156 K HA -0.080 4.260 4.320 0.033 0.000 0.203 156 K C 1.961 178.565 176.600 0.007 0.000 1.050 156 K CA 0.953 57.242 56.287 0.003 0.000 0.945 156 K CB 0.370 32.877 32.500 0.012 0.000 0.732 156 K HN 0.377 nan 8.250 nan 0.000 0.451 157 Q N 0.424 120.229 119.800 0.008 0.000 2.112 157 Q HA -0.197 4.163 4.340 0.033 0.000 0.206 157 Q C 1.121 177.130 176.000 0.014 0.000 0.987 157 Q CA 1.491 57.302 55.803 0.013 0.000 0.858 157 Q CB -0.067 28.680 28.738 0.016 0.000 0.905 157 Q HN 0.268 nan 8.270 nan 0.000 0.420 158 K N 0.343 120.748 120.400 0.008 0.000 2.373 158 K HA 0.094 4.434 4.320 0.033 0.000 0.202 158 K C 0.069 176.677 176.600 0.013 0.000 1.025 158 K CA -0.195 56.099 56.287 0.011 0.000 1.115 158 K CB 0.222 32.726 32.500 0.006 0.000 0.858 158 K HN 0.227 nan 8.250 nan 0.000 0.525 159 N N 0.500 119.208 118.700 0.013 0.000 2.735 159 N HA -0.175 4.585 4.740 0.033 0.000 0.248 159 N C -0.406 175.129 175.510 0.042 0.000 1.083 159 N CA 0.512 53.584 53.050 0.036 0.000 0.703 159 N CB -0.605 37.916 38.487 0.056 0.000 1.005 159 N HN 0.431 nan 8.380 nan 0.000 0.550 160 G N -0.216 108.535 108.800 -0.082 0.000 2.846 160 G HA2 0.712 4.692 3.960 0.033 0.000 0.299 160 G HA3 0.712 4.692 3.960 0.033 0.000 0.299 160 G C -0.743 173.848 174.900 -0.514 0.000 1.242 160 G CA -0.260 44.639 45.100 -0.336 0.000 0.800 160 G HN 0.420 nan 8.290 nan 0.000 0.538 161 I N -2.841 117.308 120.570 -0.701 0.000 2.969 161 I HA 0.816 5.006 4.170 0.033 0.000 0.307 161 I C -1.181 174.788 176.117 -0.247 0.000 1.149 161 I CA -1.233 59.774 61.300 -0.488 0.000 1.008 161 I CB 2.619 40.206 38.000 -0.688 0.000 1.232 161 I HN 0.347 nan 8.210 nan 0.000 0.435 162 K N 2.393 122.741 120.400 -0.088 0.000 2.340 162 K HA 0.903 5.243 4.320 0.033 0.000 0.244 162 K C -1.139 175.536 176.600 0.125 0.000 0.973 162 K CA -0.938 55.372 56.287 0.039 0.000 0.828 162 K CB 2.386 34.979 32.500 0.154 0.000 1.226 162 K HN 0.831 nan 8.250 nan 0.000 0.437 163 A N 1.808 124.752 122.820 0.207 0.000 2.435 163 A HA 0.643 4.983 4.320 0.033 0.000 0.304 163 A C -1.425 176.384 177.584 0.374 0.000 1.064 163 A CA -0.839 51.379 52.037 0.301 0.000 0.727 163 A CB 0.979 20.194 19.000 0.357 0.000 1.284 163 A HN 0.824 nan 8.150 nan 0.000 0.415 164 N N 0.023 118.974 118.700 0.419 0.000 2.249 164 N HA 0.836 5.596 4.740 0.033 0.000 0.296 164 N C -1.106 174.711 175.510 0.511 0.000 1.051 164 N CA -0.323 52.926 53.050 0.332 0.000 0.815 164 N CB 2.051 40.658 38.487 0.200 0.000 1.487 164 N HN 0.707 nan 8.380 nan 0.000 0.475 165 F N -1.810 118.241 119.950 0.168 0.000 2.799 165 F HA 0.527 5.045 4.527 -0.014 0.000 0.316 165 F C -1.719 174.115 175.800 0.057 0.000 1.155 165 F CA -1.284 56.804 58.000 0.148 0.000 0.916 165 F CB 1.240 40.305 39.000 0.108 0.000 1.294 165 F HN 0.006 nan 8.300 nan 0.000 0.447 166 K N 2.474 122.979 120.400 0.175 0.000 2.244 166 K HA 0.647 4.987 4.320 0.033 0.000 0.260 166 K C -1.267 175.326 176.600 -0.012 0.000 0.951 166 K CA -0.868 55.428 56.287 0.015 0.000 0.826 166 K CB 2.314 34.814 32.500 -0.000 0.000 1.108 166 K HN 0.432 nan 8.250 nan 0.000 0.433 167 I N 2.763 123.251 120.570 -0.138 0.000 2.392 167 I HA 0.303 4.493 4.170 0.033 0.000 0.295 167 I C 0.051 175.966 176.117 -0.335 0.000 0.985 167 I CA -0.672 60.431 61.300 -0.329 0.000 1.221 167 I CB 1.461 39.192 38.000 -0.449 0.000 1.366 167 I HN 0.495 nan 8.210 nan 0.000 0.467 168 R N 5.222 125.515 120.500 -0.344 0.000 2.312 168 R HA 0.332 4.692 4.340 0.033 0.000 0.310 168 R C -0.603 175.552 176.300 -0.243 0.000 1.064 168 R CA -0.715 55.253 56.100 -0.221 0.000 0.983 168 R CB 0.897 31.128 30.300 -0.114 0.000 1.139 168 R HN 0.511 nan 8.270 nan 0.000 0.536 169 H N 1.590 120.630 119.070 -0.050 0.000 2.652 169 H HA 0.125 4.676 4.556 -0.007 0.000 0.349 169 H C 0.086 175.409 175.328 -0.008 0.000 1.099 169 H CA -0.036 55.992 56.048 -0.033 0.000 1.417 169 H CB 0.882 30.677 29.762 0.056 0.000 1.457 169 H HN 0.320 nan 8.280 nan 0.000 0.568 170 N N 3.324 122.097 118.700 0.120 0.000 2.422 170 N HA 0.150 4.910 4.740 0.033 0.000 0.264 170 N C 0.366 175.926 175.510 0.085 0.000 1.063 170 N CA -0.192 52.905 53.050 0.078 0.000 0.959 170 N CB 1.258 39.781 38.487 0.060 0.000 1.087 170 N HN 0.409 nan 8.380 nan 0.000 0.483 171 I N 1.276 121.886 120.570 0.066 0.000 2.519 171 I HA 0.039 4.229 4.170 0.033 0.000 0.287 171 I C 1.676 177.821 176.117 0.046 0.000 1.047 171 I CA -0.303 61.029 61.300 0.053 0.000 1.381 171 I CB 0.945 38.971 38.000 0.043 0.000 1.417 171 I HN 0.417 nan 8.210 nan 0.000 0.540 172 E N 2.448 122.675 120.200 0.044 0.000 2.265 172 E HA -0.219 4.151 4.350 0.033 0.000 0.196 172 E C 0.903 177.522 176.600 0.032 0.000 0.996 172 E CA 1.079 57.504 56.400 0.042 0.000 0.832 172 E CB -0.031 29.693 29.700 0.040 0.000 0.756 172 E HN 0.710 nan 8.360 nan 0.000 0.491 173 D N -0.882 119.535 120.400 0.027 0.000 2.349 173 D HA -0.012 4.648 4.640 0.033 0.000 0.224 173 D C 1.274 177.586 176.300 0.021 0.000 1.029 173 D CA 0.818 54.831 54.000 0.022 0.000 0.879 173 D CB 0.263 41.073 40.800 0.018 0.000 0.906 173 D HN 0.201 nan 8.370 nan 0.000 0.528 174 G N -0.856 107.959 108.800 0.025 0.000 2.194 174 G HA2 -0.266 3.714 3.960 0.033 0.000 0.236 174 G HA3 -0.266 3.714 3.960 0.033 0.000 0.236 174 G C 0.452 175.365 174.900 0.022 0.000 0.987 174 G CA 0.322 45.436 45.100 0.023 0.000 0.635 174 G HN 0.606 nan 8.290 nan 0.000 0.520 175 S N -1.326 114.388 115.700 0.023 0.000 2.632 175 S HA 0.744 5.234 4.470 0.033 0.000 0.267 175 S C 0.262 174.879 174.600 0.029 0.000 1.193 175 S CA 0.342 58.555 58.200 0.022 0.000 1.003 175 S CB 1.344 64.556 63.200 0.020 0.000 1.073 175 S HN 0.927 nan 8.310 nan 0.000 0.553 176 V N 2.019 121.951 119.914 0.029 0.000 2.656 176 V HA 0.462 4.602 4.120 0.033 0.000 0.307 176 V C -0.915 175.211 176.094 0.054 0.000 1.051 176 V CA -0.666 61.656 62.300 0.037 0.000 0.893 176 V CB 1.693 33.525 31.823 0.015 0.000 0.999 176 V HN 0.827 nan 8.190 nan 0.000 0.426 177 Q N 3.629 123.487 119.800 0.096 0.000 2.372 177 Q HA 0.539 4.899 4.340 0.033 0.000 0.259 177 Q C -1.146 174.941 176.000 0.145 0.000 0.993 177 Q CA -0.285 55.603 55.803 0.141 0.000 0.854 177 Q CB 1.443 30.300 28.738 0.199 0.000 1.231 177 Q HN 0.681 nan 8.270 nan 0.000 0.462 178 L N 3.385 124.653 121.223 0.076 0.000 2.349 178 L HA 0.721 5.081 4.340 0.033 0.000 0.275 178 L C -0.979 175.879 176.870 -0.021 0.000 1.115 178 L CA 0.270 55.109 54.840 -0.001 0.000 0.820 178 L CB 1.052 43.094 42.059 -0.027 0.000 1.135 178 L HN 0.747 nan 8.230 nan 0.000 0.445 179 A N 4.594 127.332 122.820 -0.137 0.000 2.340 179 A HA 0.447 4.787 4.320 0.033 0.000 0.297 179 A C -0.977 176.439 177.584 -0.280 0.000 1.195 179 A CA -0.751 51.064 52.037 -0.369 0.000 0.769 179 A CB 0.209 18.936 19.000 -0.456 0.000 1.163 179 A HN 0.698 nan 8.150 nan 0.000 0.472 180 D N 1.882 122.083 120.400 -0.332 0.000 2.312 180 D HA 0.313 4.973 4.640 0.033 0.000 0.252 180 D C -0.646 175.412 176.300 -0.403 0.000 1.150 180 D CA 0.817 54.662 54.000 -0.258 0.000 0.870 180 D CB 0.738 41.418 40.800 -0.201 0.000 1.153 180 D HN 0.585 nan 8.370 nan 0.000 0.457 181 H N 1.159 119.918 119.070 -0.518 0.000 2.489 181 H HA 0.293 4.853 4.556 0.007 0.000 0.343 181 H C -0.990 174.131 175.328 -0.344 0.000 1.086 181 H CA -0.587 55.095 56.048 -0.610 0.000 1.198 181 H CB 1.129 30.060 29.762 -1.385 0.000 1.490 181 H HN 0.281 nan 8.280 nan 0.000 0.504 182 Y N 2.462 122.627 120.300 -0.224 0.000 2.329 182 Y HA 0.375 4.944 4.550 0.032 0.000 0.328 182 Y C -1.259 174.617 175.900 -0.039 0.000 0.992 182 Y CA -0.870 57.171 58.100 -0.099 0.000 1.151 182 Y CB 1.189 39.608 38.460 -0.069 0.000 1.150 182 Y HN 0.657 nan 8.280 nan 0.000 0.450 183 Q N 5.049 124.724 119.800 -0.210 0.000 2.365 183 Q HA 0.561 4.920 4.340 0.033 0.000 0.269 183 Q C -1.402 174.504 176.000 -0.156 0.000 1.061 183 Q CA -1.068 54.664 55.803 -0.118 0.000 0.816 183 Q CB 3.074 31.795 28.738 -0.029 0.000 1.325 183 Q HN 0.643 nan 8.270 nan 0.000 0.446 184 Q N 1.692 121.481 119.800 -0.019 0.000 2.323 184 Q HA 0.501 4.861 4.340 0.033 0.000 0.271 184 Q C -1.122 174.930 176.000 0.087 0.000 1.048 184 Q CA -0.774 54.998 55.803 -0.052 0.000 0.792 184 Q CB 2.103 30.746 28.738 -0.160 0.000 1.280 184 Q HN 0.430 nan 8.270 nan 0.000 0.441 185 N N 1.510 120.200 118.700 -0.015 0.000 2.296 185 N HA 0.494 5.254 4.740 0.033 0.000 0.294 185 N C -1.333 174.137 175.510 -0.067 0.000 1.033 185 N CA -0.368 52.673 53.050 -0.015 0.000 0.839 185 N CB 2.393 40.769 38.487 -0.184 0.000 1.395 185 N HN 0.425 nan 8.380 nan 0.000 0.479 186 T N 1.742 116.370 114.554 0.124 0.000 2.881 186 T HA 0.442 4.812 4.350 0.033 0.000 0.290 186 T C -2.704 172.162 174.700 0.277 0.000 1.000 186 T CA -1.297 60.894 62.100 0.152 0.000 0.978 186 T CB 2.386 71.313 68.868 0.097 0.000 0.997 186 T HN 0.194 nan 8.240 nan 0.000 0.443 187 P HA 0.307 nan 4.420 nan 0.000 0.269 187 P C 0.402 177.793 177.300 0.151 0.000 1.209 187 P CA -0.234 63.001 63.100 0.225 0.000 0.776 187 P CB 0.756 32.543 31.700 0.145 0.000 0.876 188 I N 0.464 121.111 120.570 0.129 0.000 2.585 188 I HA 0.057 4.247 4.170 0.033 0.000 0.254 188 I C 1.583 177.735 176.117 0.058 0.000 1.129 188 I CA 0.727 62.076 61.300 0.082 0.000 1.455 188 I CB -0.486 37.552 38.000 0.064 0.000 1.111 188 I HN 0.412 nan 8.210 nan 0.000 0.433 189 G N 0.032 108.863 108.800 0.053 0.000 2.562 189 G HA2 0.058 4.038 3.960 0.033 0.000 0.275 189 G HA3 0.058 4.038 3.960 0.033 0.000 0.275 189 G C -0.074 174.843 174.900 0.029 0.000 1.196 189 G CA -0.225 44.895 45.100 0.033 0.000 0.908 189 G HN 0.085 nan 8.290 nan 0.000 0.524 190 D N -0.353 120.058 120.400 0.019 0.000 2.360 190 D HA 0.107 4.767 4.640 0.033 0.000 0.210 190 D C 1.636 177.941 176.300 0.008 0.000 1.047 190 D CA 0.252 54.262 54.000 0.016 0.000 0.854 190 D CB 0.282 41.089 40.800 0.013 0.000 0.936 190 D HN 0.420 nan 8.370 nan 0.000 0.514 191 G N 2.008 110.809 108.800 0.001 0.000 2.606 191 G HA2 0.327 4.307 3.960 0.033 0.000 0.252 191 G HA3 0.327 4.307 3.960 0.033 0.000 0.252 191 G C -2.084 172.808 174.900 -0.013 0.000 1.206 191 G CA -0.723 44.372 45.100 -0.009 0.000 0.861 191 G HN -0.048 nan 8.290 nan 0.000 0.561 192 P HA 0.269 nan 4.420 nan 0.000 0.271 192 P C -0.089 177.186 177.300 -0.042 0.000 1.218 192 P CA -0.119 62.969 63.100 -0.020 0.000 0.780 192 P CB 1.261 32.947 31.700 -0.023 0.000 0.901 193 V N -0.126 119.768 119.914 -0.034 0.000 3.046 193 V HA 0.533 4.673 4.120 0.033 0.000 0.316 193 V C -0.250 175.824 176.094 -0.033 0.000 1.104 193 V CA -1.332 60.924 62.300 -0.075 0.000 1.006 193 V CB 1.607 33.379 31.823 -0.086 0.000 1.058 193 V HN 0.277 nan 8.190 nan 0.000 0.440 194 L N 2.507 123.693 121.223 -0.061 0.000 2.281 194 L HA 0.478 4.838 4.340 0.033 0.000 0.285 194 L C -0.612 176.297 176.870 0.064 0.000 1.074 194 L CA -0.241 54.574 54.840 -0.042 0.000 0.817 194 L CB 0.940 42.925 42.059 -0.124 0.000 1.168 194 L HN 0.506 nan 8.230 nan 0.000 0.434 195 L N 6.402 127.652 121.223 0.044 0.000 2.264 195 L HA 0.447 4.807 4.340 0.033 0.000 0.287 195 L C -1.944 174.976 176.870 0.082 0.000 1.039 195 L CA -1.743 53.133 54.840 0.060 0.000 0.829 195 L CB 0.961 43.043 42.059 0.040 0.000 1.211 195 L HN 0.409 nan 8.230 nan 0.000 0.427 196 P HA 0.221 nan 4.420 nan 0.000 0.281 196 P C -0.955 176.530 177.300 0.308 0.000 1.249 196 P CA -0.585 62.711 63.100 0.327 0.000 0.810 196 P CB 1.257 33.198 31.700 0.402 0.000 1.008 197 D N 0.778 121.407 120.400 0.381 0.000 2.360 197 D HA 0.095 4.755 4.640 0.033 0.000 0.242 197 D C 0.370 176.782 176.300 0.187 0.000 1.184 197 D CA 0.231 54.324 54.000 0.154 0.000 0.930 197 D CB 0.020 40.831 40.800 0.018 0.000 1.161 197 D HN 0.244 nan 8.370 nan 0.000 0.447 198 N N 1.679 120.463 118.700 0.140 0.000 2.412 198 N HA 0.069 4.829 4.740 0.033 0.000 0.254 198 N C 0.135 175.784 175.510 0.231 0.000 1.232 198 N CA 0.521 53.669 53.050 0.163 0.000 0.880 198 N CB 0.184 38.743 38.487 0.120 0.000 1.076 198 N HN 0.495 nan 8.380 nan 0.000 0.458 199 H N -0.893 118.245 119.070 0.114 0.000 2.863 199 H HA 0.370 4.946 4.556 0.034 0.000 0.274 199 H C -1.398 174.042 175.328 0.186 0.000 1.457 199 H CA -0.851 55.246 56.048 0.083 0.000 1.151 199 H CB 0.630 30.355 29.762 -0.062 0.000 1.844 199 H HN 0.533 nan 8.280 nan 0.000 0.562 200 Y N -0.415 119.858 120.300 -0.046 0.000 2.615 200 Y HA 0.679 5.246 4.550 0.028 0.000 0.341 200 Y C -1.643 174.151 175.900 -0.177 0.000 1.089 200 Y CA -1.500 56.456 58.100 -0.240 0.000 1.049 200 Y CB 1.553 39.762 38.460 -0.418 0.000 1.296 200 Y HN 0.495 nan 8.280 nan 0.000 0.470 201 L N 2.860 124.017 121.223 -0.110 0.000 2.280 201 L HA 0.466 4.826 4.340 0.033 0.000 0.287 201 L C 0.084 176.875 176.870 -0.132 0.000 1.023 201 L CA -0.840 53.903 54.840 -0.162 0.000 0.819 201 L CB 1.713 43.681 42.059 -0.152 0.000 1.212 201 L HN 0.797 nan 8.230 nan 0.000 0.420 202 S N 2.269 117.912 115.700 -0.096 0.000 2.465 202 S HA 0.437 4.927 4.470 0.033 0.000 0.279 202 S C -0.129 174.378 174.600 -0.155 0.000 1.201 202 S CA -0.298 57.860 58.200 -0.071 0.000 1.053 202 S CB 0.399 63.613 63.200 0.024 0.000 0.953 202 S HN 0.595 nan 8.310 nan 0.000 0.488 203 T N 5.308 119.695 114.554 -0.278 0.000 2.841 203 T HA 0.524 4.894 4.350 0.033 0.000 0.283 203 T C -1.099 173.521 174.700 -0.132 0.000 1.000 203 T CA -0.654 61.286 62.100 -0.266 0.000 0.977 203 T CB 1.580 70.117 68.868 -0.551 0.000 0.979 203 T HN 0.613 nan 8.240 nan 0.000 0.446 204 Q N 1.286 121.096 119.800 0.017 0.000 2.347 204 Q HA 0.720 5.080 4.340 0.033 0.000 0.271 204 Q C -1.112 174.966 176.000 0.131 0.000 1.064 204 Q CA -0.605 55.256 55.803 0.096 0.000 0.800 204 Q CB 2.322 31.134 28.738 0.123 0.000 1.304 204 Q HN 0.652 nan 8.270 nan 0.000 0.438 205 S N 0.622 116.406 115.700 0.139 0.000 2.541 205 S HA 0.915 5.405 4.470 0.033 0.000 0.280 205 S C -1.379 173.277 174.600 0.093 0.000 1.112 205 S CA -0.908 57.344 58.200 0.086 0.000 0.925 205 S CB 1.834 65.052 63.200 0.030 0.000 1.067 205 S HN 0.629 nan 8.310 nan 0.000 0.479 206 A N 2.933 125.780 122.820 0.045 0.000 2.335 206 A HA 0.756 5.096 4.320 0.033 0.000 0.304 206 A C -0.897 176.672 177.584 -0.024 0.000 1.118 206 A CA -0.623 51.434 52.037 0.032 0.000 0.757 206 A CB 0.490 19.523 19.000 0.056 0.000 1.188 206 A HN 0.784 nan 8.150 nan 0.000 0.460 207 L N 2.662 123.836 121.223 -0.080 0.000 2.309 207 L HA 0.700 5.060 4.340 0.033 0.000 0.282 207 L C 0.541 177.391 176.870 -0.034 0.000 1.036 207 L CA -0.303 54.420 54.840 -0.195 0.000 0.806 207 L CB 1.723 43.403 42.059 -0.632 0.000 1.220 207 L HN 0.931 nan 8.230 nan 0.000 0.429 208 S N 2.060 117.824 115.700 0.107 0.000 2.776 208 S HA 0.696 5.186 4.470 0.033 0.000 0.292 208 S C -1.269 173.439 174.600 0.181 0.000 1.187 208 S CA -1.121 57.202 58.200 0.205 0.000 0.834 208 S CB 2.607 65.864 63.200 0.096 0.000 1.199 208 S HN 0.351 nan 8.310 nan 0.000 0.514 209 K N 1.083 121.544 120.400 0.103 0.000 2.318 209 K HA 0.475 4.814 4.320 0.033 0.000 0.249 209 K C -1.642 175.081 176.600 0.204 0.000 0.942 209 K CA -0.524 55.818 56.287 0.093 0.000 0.808 209 K CB 1.764 34.244 32.500 -0.034 0.000 1.189 209 K HN 0.804 nan 8.250 nan 0.000 0.428 210 D N 3.675 124.310 120.400 0.392 0.000 2.325 210 D HA 0.108 4.768 4.640 0.033 0.000 0.251 210 D C -1.394 174.931 176.300 0.042 0.000 1.196 210 D CA -1.938 52.116 54.000 0.089 0.000 0.866 210 D CB 1.134 41.875 40.800 -0.097 0.000 1.101 210 D HN 0.113 nan 8.370 nan 0.000 0.476 211 P HA -0.056 nan 4.420 nan 0.000 0.230 211 P C 0.253 177.544 177.300 -0.015 0.000 1.158 211 P CA 0.468 63.576 63.100 0.012 0.000 0.769 211 P CB 0.493 32.197 31.700 0.007 0.000 0.807 212 N N -0.113 118.560 118.700 -0.045 0.000 2.236 212 N HA 0.024 4.783 4.740 0.033 0.000 0.196 212 N C 0.203 175.657 175.510 -0.094 0.000 1.114 212 N CA 0.237 53.253 53.050 -0.057 0.000 0.859 212 N CB 0.298 38.752 38.487 -0.055 0.000 0.982 212 N HN 0.205 nan 8.380 nan 0.000 0.493 213 E N 0.992 121.097 120.200 -0.158 0.000 2.115 213 E HA 0.210 4.579 4.350 0.033 0.000 0.282 213 E C 0.279 176.797 176.600 -0.136 0.000 0.987 213 E CA -0.110 56.133 56.400 -0.261 0.000 0.797 213 E CB 0.908 30.183 29.700 -0.707 0.000 1.086 213 E HN -0.094 nan 8.360 nan 0.000 0.397 214 K N 2.908 123.266 120.400 -0.069 0.000 2.356 214 K HA 0.202 4.542 4.320 0.033 0.000 0.195 214 K C 0.265 176.887 176.600 0.038 0.000 1.037 214 K CA 0.028 56.313 56.287 -0.002 0.000 1.014 214 K CB 0.394 32.890 32.500 -0.006 0.000 0.815 214 K HN 0.320 nan 8.250 nan 0.000 0.507 215 R N 1.534 122.052 120.500 0.032 0.000 2.679 215 R HA 0.030 4.390 4.340 0.033 0.000 0.269 215 R C -0.190 176.253 176.300 0.239 0.000 1.076 215 R CA -0.421 55.740 56.100 0.101 0.000 1.160 215 R CB 0.321 30.670 30.300 0.082 0.000 1.054 215 R HN -0.039 nan 8.270 nan 0.000 0.507 216 D N 2.086 122.640 120.400 0.257 0.000 2.417 216 D HA 0.012 4.672 4.640 0.033 0.000 0.250 216 D C -0.479 176.147 176.300 0.543 0.000 1.166 216 D CA 0.680 54.903 54.000 0.372 0.000 0.881 216 D CB 0.361 41.346 40.800 0.307 0.000 1.164 216 D HN 0.542 nan 8.370 nan 0.000 0.467 217 H N 1.381 120.546 119.070 0.159 0.000 2.948 217 H HA 0.473 5.050 4.556 0.035 0.000 0.315 217 H C -1.664 173.109 175.328 -0.925 0.000 1.360 217 H CA -1.106 54.773 56.048 -0.283 0.000 1.125 217 H CB 0.819 30.504 29.762 -0.128 0.000 1.844 217 H HN 0.411 nan 8.280 nan 0.000 0.529 218 M N 2.255 121.252 119.600 -1.005 0.000 2.271 218 M HA 0.440 4.940 4.480 0.033 0.000 0.285 218 M C -2.018 174.189 176.300 -0.154 0.000 1.059 218 M CA -0.773 54.111 55.300 -0.694 0.000 0.940 218 M CB 1.928 34.022 32.600 -0.844 0.000 1.636 218 M HN 0.387 nan 8.290 nan 0.000 0.460 219 V N 5.333 125.226 119.914 -0.035 0.000 2.394 219 V HA 0.550 4.690 4.120 0.033 0.000 0.282 219 V C -0.861 175.233 176.094 -0.000 0.000 1.031 219 V CA -0.700 61.602 62.300 0.003 0.000 0.881 219 V CB 1.475 33.319 31.823 0.034 0.000 0.982 219 V HN 0.762 nan 8.190 nan 0.000 0.451 220 L N 6.393 127.614 121.223 -0.004 0.000 2.381 220 L HA 0.711 5.071 4.340 0.033 0.000 0.274 220 L C -1.069 175.765 176.870 -0.061 0.000 0.988 220 L CA -0.445 54.391 54.840 -0.006 0.000 0.824 220 L CB 1.663 43.781 42.059 0.098 0.000 1.263 220 L HN 0.619 nan 8.230 nan 0.000 0.410 221 L N 4.747 125.925 121.223 -0.075 0.000 2.298 221 L HA 0.664 5.024 4.340 0.033 0.000 0.284 221 L C -0.814 175.956 176.870 -0.167 0.000 1.013 221 L CA 0.184 54.941 54.840 -0.140 0.000 0.824 221 L CB 1.316 43.330 42.059 -0.076 0.000 1.221 221 L HN 0.830 nan 8.230 nan 0.000 0.418 222 E N 4.067 124.086 120.200 -0.301 0.000 2.293 222 E HA 0.523 4.892 4.350 0.033 0.000 0.270 222 E C -1.849 174.470 176.600 -0.469 0.000 0.879 222 E CA -0.609 55.650 56.400 -0.234 0.000 0.756 222 E CB 1.363 30.986 29.700 -0.127 0.000 1.208 222 E HN 0.505 nan 8.360 nan 0.000 0.428 223 F N 2.550 122.494 119.950 -0.010 0.000 2.482 223 F HA 0.521 5.071 4.527 0.039 0.000 0.331 223 F C -0.661 175.119 175.800 -0.033 0.000 1.115 223 F CA -0.791 57.207 58.000 -0.004 0.000 0.955 223 F CB 2.068 41.069 39.000 0.002 0.000 1.136 223 F HN 0.156 nan 8.300 nan 0.000 0.452 224 V N 2.179 122.173 119.914 0.133 0.000 2.525 224 V HA 0.574 4.714 4.120 0.033 0.000 0.299 224 V C -0.674 175.422 176.094 0.005 0.000 1.034 224 V CA -0.612 61.699 62.300 0.019 0.000 0.863 224 V CB 1.945 33.750 31.823 -0.030 0.000 0.999 224 V HN 0.809 nan 8.190 nan 0.000 0.423 225 T N 3.519 118.034 114.554 -0.064 0.000 2.881 225 T HA 0.724 5.094 4.350 0.033 0.000 0.290 225 T C 0.070 174.615 174.700 -0.259 0.000 1.000 225 T CA -0.326 61.700 62.100 -0.123 0.000 0.978 225 T CB 1.860 70.683 68.868 -0.074 0.000 0.997 225 T HN 0.952 nan 8.240 nan 0.000 0.443 226 A N 2.245 124.803 122.820 -0.437 0.000 2.371 226 A HA 0.881 5.221 4.320 0.033 0.000 0.257 226 A C 0.287 177.582 177.584 -0.483 0.000 1.089 226 A CA -0.281 51.398 52.037 -0.597 0.000 0.794 226 A CB 0.106 18.343 19.000 -1.272 0.000 1.029 226 A HN 1.266 nan 8.150 nan 0.000 0.488 227 A N -0.216 122.251 122.820 -0.588 0.000 2.581 227 A HA 0.792 5.132 4.320 0.033 0.000 0.290 227 A C 0.555 177.745 177.584 -0.656 0.000 1.119 227 A CA 0.003 51.672 52.037 -0.612 0.000 0.670 227 A CB 0.297 18.892 19.000 -0.676 0.000 1.280 227 A HN 2.632 nan 8.150 nan 0.000 0.425 228 G N -1.273 107.340 108.800 -0.311 0.000 2.179 228 G HA2 -0.094 3.886 3.960 0.033 0.000 0.220 228 G HA3 -0.094 3.886 3.960 0.033 0.000 0.220 228 G C -0.093 174.834 174.900 0.045 0.000 0.990 228 G CA 0.206 45.297 45.100 -0.016 0.000 0.646 228 G HN 1.051 nan 8.290 nan 0.000 0.517 229 I N 2.023 122.595 120.570 0.003 0.000 2.406 229 I HA 0.544 4.734 4.170 0.033 0.000 0.290 229 I C 0.713 176.918 176.117 0.147 0.000 0.999 229 I CA -0.265 61.053 61.300 0.029 0.000 1.124 229 I CB 2.043 39.983 38.000 -0.101 0.000 1.289 229 I HN 0.247 nan 8.210 nan 0.000 0.441 237 Y N 0.000 120.289 120.300 -0.018 0.000 2.660 237 Y HA 0.000 4.570 4.550 0.033 0.000 0.201 237 Y CA 0.000 58.092 58.100 -0.013 0.000 1.940 237 Y CB 0.000 38.451 38.460 -0.015 0.000 1.050 237 Y HN 0.000 nan 8.280 nan 0.000 0.758