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 3fit_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSFRFGQHLI KPSVVFLKTE LSFALVNRKP VVPGHVLVCP LRPVERFHDL DATA SEQUENCE RPDEVADLFQ TTQRVGTVVE KHFHGTSLTF SXQDGPEAGQ TVKHVHVHVL DATA SEQUENCE PRKAGDXXXX XXXXXXXXXX XXXXXXXXWR SEEEXAAEAA ALRVYF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.298 176.300 -0.004 0.000 1.140 1 M CA 0.000 55.334 55.300 0.056 0.000 0.988 1 M CB 0.000 nan 32.600 nan 0.000 1.302 2 S N -0.221 115.445 115.700 -0.056 0.000 2.554 2 S HA 0.616 5.088 4.470 0.003 0.000 0.226 2 S C -0.730 173.425 174.600 -0.741 0.000 0.980 2 S CA 0.014 58.005 58.200 -0.348 0.000 0.939 2 S CB -0.457 62.487 63.200 -0.428 0.000 0.832 2 S HN 0.550 nan 8.310 nan 0.000 0.486 3 F N 1.990 121.806 119.950 -0.224 0.000 2.482 3 F HA 0.504 5.033 4.527 0.003 0.000 0.331 3 F C 0.343 176.029 175.800 -0.190 0.000 1.115 3 F CA -1.126 56.624 58.000 -0.417 0.000 0.955 3 F CB 1.197 39.713 39.000 -0.807 0.000 1.136 3 F HN -0.125 nan 8.300 nan 0.000 0.452 4 R N 3.380 123.886 120.500 0.010 0.000 2.265 4 R HA 0.435 4.777 4.340 0.003 0.000 0.319 4 R C -1.801 174.755 176.300 0.427 0.000 1.006 4 R CA -0.394 55.819 56.100 0.188 0.000 0.880 4 R CB 0.627 31.003 30.300 0.126 0.000 1.077 4 R HN 0.608 nan 8.270 nan 0.000 0.454 5 F N 5.969 126.048 119.950 0.215 0.000 2.686 5 F HA 0.381 4.910 4.527 0.003 0.000 0.365 5 F C 0.226 176.078 175.800 0.087 0.000 1.196 5 F CA 0.302 58.361 58.000 0.098 0.000 1.198 5 F CB 0.683 39.743 39.000 0.100 0.000 1.454 5 F HN 0.894 nan 8.300 nan 0.000 0.539 6 G N 3.817 112.644 108.800 0.045 0.000 2.509 6 G HA2 -0.256 3.706 3.960 0.003 0.000 0.256 6 G HA3 -0.256 3.706 3.960 0.003 0.000 0.256 6 G C 0.145 174.933 174.900 -0.186 0.000 1.152 6 G CA 0.070 45.039 45.100 -0.218 0.000 0.951 6 G HN 0.439 nan 8.290 nan 0.000 0.559 7 Q N 2.695 122.270 119.800 -0.374 0.000 2.211 7 Q HA 0.217 4.559 4.340 0.003 0.000 0.231 7 Q C 0.521 176.429 176.000 -0.153 0.000 0.865 7 Q CA 0.669 56.338 55.803 -0.223 0.000 0.997 7 Q CB -0.189 28.452 28.738 -0.162 0.000 1.101 7 Q HN 0.891 nan 8.270 nan 0.000 0.468 8 H N -2.296 116.797 119.070 0.038 0.000 2.930 8 H HA 0.492 5.050 4.556 0.003 0.000 0.371 8 H C -0.771 174.623 175.328 0.109 0.000 1.169 8 H CA -1.044 55.044 56.048 0.067 0.000 1.157 8 H CB 1.166 30.969 29.762 0.069 0.000 1.789 8 H HN -0.087 nan 8.280 nan 0.000 0.547 9 L N 2.602 123.969 121.223 0.240 0.000 2.326 9 L HA 0.225 4.567 4.340 0.003 0.000 0.278 9 L C -0.098 176.876 176.870 0.174 0.000 1.092 9 L CA -0.862 54.083 54.840 0.175 0.000 0.810 9 L CB 0.962 43.079 42.059 0.097 0.000 1.153 9 L HN 0.460 nan 8.230 nan 0.000 0.439 10 I N 3.364 124.050 120.570 0.193 0.000 2.336 10 I HA 0.240 4.412 4.170 0.003 0.000 0.292 10 I C 0.258 176.463 176.117 0.146 0.000 0.991 10 I CA -0.616 60.780 61.300 0.159 0.000 1.227 10 I CB 1.362 39.475 38.000 0.189 0.000 1.366 10 I HN 0.547 nan 8.210 nan 0.000 0.466 11 K N 7.653 128.106 120.400 0.089 0.000 2.350 11 K HA 0.140 4.462 4.320 0.003 0.000 0.279 11 K C -1.467 175.185 176.600 0.087 0.000 1.027 11 K CA -1.125 55.214 56.287 0.086 0.000 0.969 11 K CB 0.650 33.179 32.500 0.047 0.000 0.954 11 K HN 0.287 nan 8.250 nan 0.000 0.474 12 P HA -0.248 nan 4.420 nan 0.000 0.218 12 P C 1.112 178.425 177.300 0.020 0.000 1.146 12 P CA 1.229 64.403 63.100 0.124 0.000 0.813 12 P CB 0.143 31.962 31.700 0.199 0.000 0.778 13 S N -0.685 115.034 115.700 0.031 0.000 2.419 13 S HA -0.123 4.349 4.470 0.003 0.000 0.233 13 S C 1.658 176.265 174.600 0.011 0.000 1.016 13 S CA 1.508 59.720 58.200 0.020 0.000 0.974 13 S CB -1.592 61.619 63.200 0.018 0.000 0.786 13 S HN 0.185 nan 8.310 nan 0.000 0.492 14 V N -1.348 118.562 119.914 -0.006 0.000 3.621 14 V HA 0.527 4.649 4.120 0.003 0.000 0.285 14 V C 0.285 176.380 176.094 0.002 0.000 1.346 14 V CA -0.517 61.782 62.300 -0.001 0.000 1.104 14 V CB -0.129 31.678 31.823 -0.027 0.000 0.913 14 V HN 0.285 nan 8.190 nan 0.000 0.432 15 V N 2.494 122.355 119.914 -0.089 0.000 2.407 15 V HA 0.415 4.537 4.120 0.003 0.000 0.278 15 V C 0.596 176.631 176.094 -0.099 0.000 1.037 15 V CA -0.187 61.970 62.300 -0.239 0.000 0.900 15 V CB 0.978 32.393 31.823 -0.680 0.000 0.983 15 V HN 0.607 nan 8.190 nan 0.000 0.459 16 F N 4.364 124.198 119.950 -0.193 0.000 2.682 16 F HA 0.726 5.254 4.527 0.003 0.000 0.308 16 F C -0.454 175.175 175.800 -0.284 0.000 1.093 16 F CA -0.473 57.434 58.000 -0.155 0.000 1.244 16 F CB 0.373 39.334 39.000 -0.066 0.000 1.052 16 F HN 0.360 nan 8.300 nan 0.000 0.573 17 L N 1.526 122.342 121.223 -0.678 0.000 2.545 17 L HA 0.590 4.932 4.340 0.003 0.000 0.258 17 L C -1.542 175.075 176.870 -0.421 0.000 0.942 17 L CA -1.115 53.341 54.840 -0.641 0.000 0.855 17 L CB 2.232 43.693 42.059 -0.998 0.000 1.374 17 L HN 0.169 nan 8.230 nan 0.000 0.411 18 K N 2.068 122.332 120.400 -0.227 0.000 2.565 18 K HA 0.700 5.022 4.320 0.003 0.000 0.251 18 K C -1.178 175.410 176.600 -0.019 0.000 0.956 18 K CA -0.058 56.196 56.287 -0.055 0.000 0.809 18 K CB 1.701 34.239 32.500 0.064 0.000 1.267 18 K HN 0.870 nan 8.250 nan 0.000 0.438 19 T N -1.092 113.472 114.554 0.015 0.000 2.768 19 T HA 0.250 4.602 4.350 0.003 0.000 0.268 19 T C 1.063 175.790 174.700 0.045 0.000 0.969 19 T CA -0.561 61.550 62.100 0.020 0.000 1.008 19 T CB 1.143 70.015 68.868 0.008 0.000 1.371 19 T HN 0.683 nan 8.240 nan 0.000 0.587 20 E N -0.479 119.744 120.200 0.037 0.000 2.153 20 E HA -0.034 4.318 4.350 0.003 0.000 0.194 20 E C 1.349 177.978 176.600 0.049 0.000 0.988 20 E CA 1.127 57.549 56.400 0.037 0.000 0.811 20 E CB -0.133 29.586 29.700 0.031 0.000 0.746 20 E HN 0.603 nan 8.360 nan 0.000 0.466 21 L N -1.015 120.243 121.223 0.059 0.000 2.993 21 L HA 0.238 4.580 4.340 0.003 0.000 0.264 21 L C 0.191 177.130 176.870 0.115 0.000 1.154 21 L CA -0.331 54.556 54.840 0.077 0.000 0.972 21 L CB 1.246 43.342 42.059 0.063 0.000 1.373 21 L HN -0.117 nan 8.230 nan 0.000 0.564 22 S N 0.057 115.821 115.700 0.107 0.000 2.740 22 S HA 0.827 5.299 4.470 0.003 0.000 0.300 22 S C -1.040 173.669 174.600 0.182 0.000 1.147 22 S CA -0.536 57.736 58.200 0.120 0.000 0.871 22 S CB 2.403 65.589 63.200 -0.024 0.000 1.173 22 S HN 0.122 nan 8.310 nan 0.000 0.510 23 F N -1.454 118.405 119.950 -0.151 0.000 2.678 23 F HA 0.902 5.431 4.527 0.003 0.000 0.308 23 F C -1.251 174.282 175.800 -0.446 0.000 1.118 23 F CA -1.328 56.492 58.000 -0.300 0.000 0.959 23 F CB 0.694 39.542 39.000 -0.253 0.000 1.305 23 F HN 0.787 nan 8.300 nan 0.000 0.443 24 A N 3.239 125.647 122.820 -0.686 0.000 2.365 24 A HA 0.908 5.230 4.320 0.003 0.000 0.318 24 A C -1.374 175.659 177.584 -0.919 0.000 1.091 24 A CA -0.772 50.699 52.037 -0.943 0.000 0.763 24 A CB 1.482 19.761 19.000 -1.202 0.000 1.248 24 A HN 1.447 nan 8.150 nan 0.000 0.442 25 L N 0.698 121.589 121.223 -0.553 0.000 2.376 25 L HA 0.961 5.303 4.340 0.003 0.000 0.258 25 L C -0.249 176.661 176.870 0.066 0.000 1.013 25 L CA -1.195 53.525 54.840 -0.199 0.000 0.822 25 L CB 1.664 43.547 42.059 -0.293 0.000 1.388 25 L HN 0.675 nan 8.230 nan 0.000 0.413 26 V N -0.900 119.075 119.914 0.101 0.000 2.863 26 V HA 0.529 4.651 4.120 0.003 0.000 0.307 26 V C -0.196 175.818 176.094 -0.133 0.000 1.061 26 V CA -0.434 61.868 62.300 0.004 0.000 1.024 26 V CB 1.250 33.068 31.823 -0.009 0.000 1.049 26 V HN 0.948 nan 8.190 nan 0.000 0.471 27 N N 0.925 119.502 118.700 -0.205 0.000 2.495 27 N HA 0.414 5.155 4.740 0.003 0.000 0.280 27 N C 0.700 176.083 175.510 -0.213 0.000 1.168 27 N CA -0.772 52.131 53.050 -0.245 0.000 0.978 27 N CB 1.363 39.629 38.487 -0.368 0.000 1.191 27 N HN 0.758 nan 8.380 nan 0.000 0.497 28 R N 1.283 121.671 120.500 -0.187 0.000 2.093 28 R HA 0.053 4.395 4.340 0.003 0.000 0.224 28 R C -0.239 175.919 176.300 -0.237 0.000 1.101 28 R CA 1.624 57.580 56.100 -0.241 0.000 0.979 28 R CB 0.233 30.454 30.300 -0.132 0.000 0.877 28 R HN 0.445 nan 8.270 nan 0.000 0.441 29 K N 1.781 122.114 120.400 -0.112 0.000 2.679 29 K HA 0.306 4.628 4.320 0.003 0.000 0.188 29 K C -2.489 174.079 176.600 -0.055 0.000 1.055 29 K CA -1.886 54.380 56.287 -0.033 0.000 1.006 29 K CB 1.827 34.371 32.500 0.074 0.000 1.317 29 K HN 0.176 nan 8.250 nan 0.000 0.584 30 P HA -0.012 nan 4.420 nan 0.000 0.268 30 P C 0.764 178.132 177.300 0.113 0.000 1.205 30 P CA -0.194 62.876 63.100 -0.049 0.000 0.771 30 P CB 1.489 33.129 31.700 -0.099 0.000 0.858 31 V N 2.604 122.728 119.914 0.349 0.000 2.788 31 V HA -0.016 4.106 4.120 0.003 0.000 0.251 31 V C 1.153 177.260 176.094 0.022 0.000 1.068 31 V CA 1.157 63.542 62.300 0.142 0.000 1.090 31 V CB 0.261 32.127 31.823 0.072 0.000 0.710 31 V HN 0.383 nan 8.190 nan 0.000 0.467 32 V N -0.556 119.359 119.914 0.002 0.000 3.012 32 V HA 0.425 4.547 4.120 0.003 0.000 0.307 32 V C -2.706 173.316 176.094 -0.119 0.000 1.166 32 V CA -1.917 60.341 62.300 -0.069 0.000 0.974 32 V CB 2.755 34.508 31.823 -0.116 0.000 1.040 32 V HN 0.121 nan 8.190 nan 0.000 0.428 33 P HA 0.285 nan 4.420 nan 0.000 0.263 33 P C 0.675 177.550 177.300 -0.709 0.000 1.195 33 P CA 1.619 64.531 63.100 -0.313 0.000 0.762 33 P CB 0.540 32.176 31.700 -0.107 0.000 0.799 34 G N 1.869 109.950 108.800 -1.199 0.000 2.176 34 G HA2 -0.254 3.707 3.960 0.003 0.000 0.232 34 G HA3 -0.254 3.707 3.960 0.003 0.000 0.232 34 G C 0.192 174.800 174.900 -0.487 0.000 0.986 34 G CA -0.144 44.063 45.100 -1.489 0.000 0.643 34 G HN 0.806 nan 8.290 nan 0.000 0.522 35 H N 0.670 119.503 119.070 -0.396 0.000 3.138 35 H HA 0.421 4.979 4.556 0.003 0.000 0.275 35 H C 0.690 175.934 175.328 -0.139 0.000 0.997 35 H CA 0.242 56.171 56.048 -0.199 0.000 1.460 35 H CB 0.308 29.989 29.762 -0.135 0.000 1.524 35 H HN 0.670 nan 8.280 nan 0.000 0.532 36 V N 3.403 123.400 119.914 0.138 0.000 3.126 36 V HA 0.604 4.726 4.120 0.003 0.000 0.314 36 V C -0.872 175.251 176.094 0.050 0.000 1.138 36 V CA -1.180 61.159 62.300 0.064 0.000 1.034 36 V CB 2.351 34.288 31.823 0.189 0.000 1.075 36 V HN 0.602 nan 8.190 nan 0.000 0.442 37 L N 1.468 122.623 121.223 -0.113 0.000 2.386 37 L HA 0.744 5.086 4.340 0.003 0.000 0.271 37 L C -1.084 175.557 176.870 -0.382 0.000 0.993 37 L CA -0.890 53.796 54.840 -0.257 0.000 0.819 37 L CB 2.253 44.023 42.059 -0.483 0.000 1.294 37 L HN 0.539 nan 8.230 nan 0.000 0.414 38 V N 1.557 121.266 119.914 -0.342 0.000 2.378 38 V HA 0.440 4.561 4.120 0.003 0.000 0.288 38 V C -0.331 175.498 176.094 -0.442 0.000 1.016 38 V CA -0.476 61.569 62.300 -0.425 0.000 0.840 38 V CB 1.404 33.056 31.823 -0.284 0.000 0.994 38 V HN 0.861 nan 8.190 nan 0.000 0.431 39 C N 6.394 125.314 119.300 -0.632 0.000 2.667 39 C HA 0.698 5.160 4.460 0.003 0.000 0.323 39 C C -2.471 172.438 174.990 -0.134 0.000 1.214 39 C CA -1.682 57.097 59.018 -0.398 0.000 1.721 39 C CB 2.192 29.538 27.740 -0.657 0.000 2.275 39 C HN 0.601 nan 8.230 nan 0.000 0.491 40 P HA 0.204 nan 4.420 nan 0.000 0.274 40 P C 0.378 177.956 177.300 0.462 0.000 1.231 40 P CA -0.050 63.187 63.100 0.228 0.000 0.790 40 P CB 0.865 32.684 31.700 0.197 0.000 0.951 41 L N 0.438 121.901 121.223 0.399 0.000 2.083 41 L HA -0.068 4.274 4.340 0.003 0.000 0.209 41 L C 1.834 178.904 176.870 0.333 0.000 1.083 41 L CA 1.248 56.350 54.840 0.437 0.000 0.752 41 L CB -0.357 41.841 42.059 0.231 0.000 0.899 41 L HN 0.413 nan 8.230 nan 0.000 0.433 42 R N 1.873 122.493 120.500 0.200 0.000 2.316 42 R HA 0.121 4.463 4.340 0.003 0.000 0.314 42 R C -2.241 174.025 176.300 -0.056 0.000 1.069 42 R CA -1.697 54.447 56.100 0.073 0.000 0.959 42 R CB 0.678 30.998 30.300 0.033 0.000 0.987 42 R HN -0.136 nan 8.270 nan 0.000 0.446 43 P HA 0.034 nan 4.420 nan 0.000 0.273 43 P C -0.740 176.317 177.300 -0.406 0.000 1.428 43 P CA -0.112 62.612 63.100 -0.626 0.000 0.995 43 P CB 0.646 32.238 31.700 -0.180 0.000 1.286 44 V N 0.861 120.529 119.914 -0.410 0.000 2.667 44 V HA 0.414 4.536 4.120 0.003 0.000 0.308 44 V C 1.405 177.405 176.094 -0.157 0.000 1.048 44 V CA -0.692 61.495 62.300 -0.189 0.000 0.928 44 V CB 2.176 33.937 31.823 -0.103 0.000 1.004 44 V HN 0.360 nan 8.190 nan 0.000 0.444 45 E N 1.602 121.743 120.200 -0.099 0.000 2.122 45 E HA 0.092 4.444 4.350 0.003 0.000 0.190 45 E C 0.386 176.968 176.600 -0.030 0.000 0.977 45 E CA 0.281 56.653 56.400 -0.048 0.000 0.820 45 E CB 0.416 30.090 29.700 -0.042 0.000 0.770 45 E HN 0.652 nan 8.360 nan 0.000 0.462 46 R N -0.269 120.162 120.500 -0.114 0.000 2.740 46 R HA 0.128 4.470 4.340 0.003 0.000 0.282 46 R C 0.424 176.643 176.300 -0.135 0.000 0.969 46 R CA -0.530 55.479 56.100 -0.152 0.000 0.918 46 R CB 0.556 30.635 30.300 -0.369 0.000 1.175 46 R HN 0.099 nan 8.270 nan 0.000 0.464 47 F N 3.484 123.352 119.950 -0.137 0.000 2.202 47 F HA -0.191 4.338 4.527 0.002 0.000 0.301 47 F C 2.301 178.082 175.800 -0.031 0.000 1.082 47 F CA 1.956 59.938 58.000 -0.029 0.000 1.313 47 F CB -0.146 38.890 39.000 0.060 0.000 1.024 47 F HN 0.644 nan 8.300 nan 0.000 0.495 48 H N -2.100 116.962 119.070 -0.013 0.000 2.521 48 H HA -0.066 4.492 4.556 0.003 0.000 0.286 48 H C 0.932 176.199 175.328 -0.101 0.000 1.034 48 H CA 1.147 57.115 56.048 -0.134 0.000 1.278 48 H CB -0.659 29.070 29.762 -0.055 0.000 1.386 48 H HN 0.222 nan 8.280 nan 0.000 0.567 49 D N 1.032 121.273 120.400 -0.265 0.000 2.348 49 D HA 0.035 4.677 4.640 0.003 0.000 0.216 49 D C 0.389 176.656 176.300 -0.055 0.000 0.970 49 D CA 0.134 54.069 54.000 -0.108 0.000 0.889 49 D CB 0.111 40.812 40.800 -0.165 0.000 0.912 49 D HN 0.221 nan 8.370 nan 0.000 0.524 50 L N 1.361 122.544 121.223 -0.066 0.000 2.397 50 L HA 0.169 4.511 4.340 0.003 0.000 0.271 50 L C 0.941 177.787 176.870 -0.041 0.000 1.148 50 L CA 0.028 54.855 54.840 -0.023 0.000 0.825 50 L CB 0.688 42.767 42.059 0.034 0.000 1.117 50 L HN -0.251 nan 8.230 nan 0.000 0.456 51 R N 3.824 124.319 120.500 -0.008 0.000 2.679 51 R HA 0.161 4.502 4.340 0.003 0.000 0.269 51 R C -1.553 174.746 176.300 -0.003 0.000 1.076 51 R CA -1.366 54.729 56.100 -0.008 0.000 1.160 51 R CB -0.244 30.059 30.300 0.005 0.000 1.054 51 R HN 0.412 nan 8.270 nan 0.000 0.507 52 P HA -0.231 nan 4.420 nan 0.000 0.217 52 P C 0.556 177.877 177.300 0.036 0.000 1.148 52 P CA 1.459 64.561 63.100 0.004 0.000 0.828 52 P CB 0.080 31.779 31.700 -0.001 0.000 0.783 53 D N -0.098 120.322 120.400 0.034 0.000 2.149 53 D HA -0.169 4.473 4.640 0.003 0.000 0.201 53 D C 1.565 177.904 176.300 0.064 0.000 0.972 53 D CA 1.202 55.230 54.000 0.046 0.000 0.835 53 D CB -0.968 39.853 40.800 0.034 0.000 0.966 53 D HN 0.227 nan 8.370 nan 0.000 0.476 54 E N 0.313 120.553 120.200 0.066 0.000 2.150 54 E HA -0.077 4.275 4.350 0.003 0.000 0.193 54 E C 2.375 179.054 176.600 0.132 0.000 0.985 54 E CA 0.666 57.117 56.400 0.085 0.000 0.814 54 E CB 0.188 29.936 29.700 0.079 0.000 0.752 54 E HN 0.157 nan 8.360 nan 0.000 0.466 55 V N 1.383 121.392 119.914 0.160 0.000 2.307 55 V HA -0.252 3.870 4.120 0.003 0.000 0.245 55 V C 2.360 178.640 176.094 0.309 0.000 1.045 55 V CA 1.831 64.310 62.300 0.298 0.000 1.024 55 V CB -0.739 31.208 31.823 0.207 0.000 0.651 55 V HN 0.303 nan 8.190 nan 0.000 0.449 56 A N -0.389 122.540 122.820 0.182 0.000 1.883 56 A HA -0.314 4.008 4.320 0.003 0.000 0.217 56 A C 2.215 179.883 177.584 0.140 0.000 1.186 56 A CA 2.132 54.262 52.037 0.155 0.000 0.624 56 A CB -0.712 18.344 19.000 0.094 0.000 0.822 56 A HN 0.596 nan 8.150 nan 0.000 0.444 57 D N -0.583 119.877 120.400 0.100 0.000 2.117 57 D HA -0.140 4.502 4.640 0.003 0.000 0.198 57 D C 1.926 178.236 176.300 0.016 0.000 0.982 57 D CA 1.477 55.512 54.000 0.059 0.000 0.828 57 D CB -0.070 40.759 40.800 0.048 0.000 0.967 57 D HN 0.254 nan 8.370 nan 0.000 0.464 58 L N 0.297 121.519 121.223 -0.001 0.000 2.013 58 L HA -0.204 4.138 4.340 0.003 0.000 0.212 58 L C 2.016 178.654 176.870 -0.386 0.000 1.073 58 L CA 1.766 56.479 54.840 -0.211 0.000 0.753 58 L CB -0.989 40.903 42.059 -0.278 0.000 0.890 58 L HN 0.014 nan 8.230 nan 0.000 0.432 59 F N -1.126 118.838 119.950 0.024 0.000 2.473 59 F HA -0.001 4.528 4.527 0.003 0.000 0.294 59 F C 2.498 178.286 175.800 -0.020 0.000 1.103 59 F CA 0.662 58.651 58.000 -0.018 0.000 1.442 59 F CB -0.432 38.550 39.000 -0.030 0.000 1.097 59 F HN 0.133 nan 8.300 nan 0.000 0.547 60 Q N -0.294 119.577 119.800 0.118 0.000 2.119 60 Q HA -0.129 4.213 4.340 0.003 0.000 0.201 60 Q C 2.068 178.102 176.000 0.057 0.000 0.972 60 Q CA 1.956 57.808 55.803 0.082 0.000 0.847 60 Q CB -0.448 28.334 28.738 0.072 0.000 0.903 60 Q HN 0.297 nan 8.270 nan 0.000 0.433 61 T N 0.211 114.772 114.554 0.012 0.000 2.746 61 T HA -0.126 4.225 4.350 0.003 0.000 0.267 61 T C 1.906 176.610 174.700 0.007 0.000 1.039 61 T CA 1.638 63.730 62.100 -0.013 0.000 1.142 61 T CB -0.377 68.439 68.868 -0.086 0.000 0.866 61 T HN 0.296 nan 8.240 nan 0.000 0.444 62 T N 1.839 116.373 114.554 -0.033 0.000 2.803 62 T HA -0.134 4.218 4.350 0.003 0.000 0.269 62 T C 2.007 176.812 174.700 0.175 0.000 1.052 62 T CA 1.159 63.289 62.100 0.049 0.000 1.136 62 T CB -0.207 68.634 68.868 -0.045 0.000 0.864 62 T HN 0.452 nan 8.240 nan 0.000 0.467 63 Q N 0.579 120.441 119.800 0.105 0.000 2.046 63 Q HA -0.082 4.260 4.340 0.003 0.000 0.200 63 Q C 2.469 178.573 176.000 0.173 0.000 0.975 63 Q CA 1.145 57.014 55.803 0.111 0.000 0.836 63 Q CB 0.034 28.810 28.738 0.063 0.000 0.896 63 Q HN 0.456 nan 8.270 nan 0.000 0.428 64 R N -0.439 120.169 120.500 0.179 0.000 2.073 64 R HA -0.115 4.226 4.340 0.003 0.000 0.234 64 R C 2.399 178.907 176.300 0.346 0.000 1.134 64 R CA 1.580 57.829 56.100 0.248 0.000 0.952 64 R CB -0.436 30.048 30.300 0.307 0.000 0.850 64 R HN 0.140 nan 8.270 nan 0.000 0.433 65 V N 0.488 120.623 119.914 0.368 0.000 2.287 65 V HA -0.206 3.916 4.120 0.003 0.000 0.248 65 V C 2.421 178.705 176.094 0.317 0.000 1.053 65 V CA 2.178 64.742 62.300 0.440 0.000 1.027 65 V CB -1.076 30.934 31.823 0.312 0.000 0.646 65 V HN 0.594 nan 8.190 nan 0.000 0.447 66 G N -0.636 108.346 108.800 0.302 0.000 2.440 66 G HA2 -0.267 3.695 3.960 0.003 0.000 0.218 66 G HA3 -0.267 3.695 3.960 0.003 0.000 0.218 66 G C 1.689 176.676 174.900 0.145 0.000 1.154 66 G CA 1.610 46.858 45.100 0.246 0.000 0.767 66 G HN 0.469 nan 8.290 nan 0.000 0.552 67 T N 0.679 115.318 114.554 0.141 0.000 2.684 67 T HA -0.122 4.230 4.350 0.003 0.000 0.267 67 T C 2.554 177.223 174.700 -0.051 0.000 1.036 67 T CA 1.308 63.436 62.100 0.047 0.000 1.148 67 T CB -0.292 68.599 68.868 0.039 0.000 0.863 67 T HN 0.065 nan 8.240 nan 0.000 0.436 68 V N 2.031 121.905 119.914 -0.067 0.000 2.261 68 V HA -0.163 3.958 4.120 0.003 0.000 0.246 68 V C 2.829 178.769 176.094 -0.257 0.000 1.047 68 V CA 1.967 64.100 62.300 -0.279 0.000 1.015 68 V CB -0.862 30.798 31.823 -0.271 0.000 0.642 68 V HN 0.546 nan 8.190 nan 0.000 0.446 69 V N -1.507 118.398 119.914 -0.015 0.000 2.667 69 V HA -0.179 3.942 4.120 0.003 0.000 0.252 69 V C 2.187 178.333 176.094 0.086 0.000 1.065 69 V CA 2.183 64.559 62.300 0.126 0.000 1.083 69 V CB -0.694 31.220 31.823 0.151 0.000 0.692 69 V HN 0.653 nan 8.190 nan 0.000 0.468 70 E N 0.849 121.041 120.200 -0.013 0.000 2.072 70 E HA -0.245 4.107 4.350 0.003 0.000 0.191 70 E C 2.233 178.774 176.600 -0.098 0.000 0.985 70 E CA 1.504 57.883 56.400 -0.035 0.000 0.801 70 E CB -0.044 29.638 29.700 -0.030 0.000 0.750 70 E HN 0.724 nan 8.360 nan 0.000 0.452 71 K N -0.362 119.936 120.400 -0.170 0.000 1.965 71 K HA -0.245 4.077 4.320 0.003 0.000 0.214 71 K C 2.376 178.733 176.600 -0.404 0.000 1.046 71 K CA 1.831 57.958 56.287 -0.265 0.000 0.944 71 K CB -0.382 31.936 32.500 -0.303 0.000 0.726 71 K HN 0.116 nan 8.250 nan 0.000 0.441 72 H N -0.409 118.313 119.070 -0.580 0.000 2.289 72 H HA -0.155 4.403 4.556 0.003 0.000 0.296 72 H C 1.309 176.297 175.328 -0.568 0.000 1.091 72 H CA 2.355 58.040 56.048 -0.605 0.000 1.274 72 H CB -0.326 28.988 29.762 -0.746 0.000 1.364 72 H HN 0.227 nan 8.280 nan 0.000 0.490 73 F N -0.291 119.471 119.950 -0.313 0.000 2.804 73 F HA 0.117 4.646 4.527 0.004 0.000 0.303 73 F C 0.326 176.099 175.800 -0.044 0.000 1.154 73 F CA 0.704 58.588 58.000 -0.195 0.000 1.401 73 F CB -0.488 38.434 39.000 -0.131 0.000 1.106 73 F HN 0.288 nan 8.300 nan 0.000 0.568 74 H N -1.369 117.690 119.070 -0.017 0.000 2.770 74 H HA -0.120 4.438 4.556 0.003 0.000 0.309 74 H C 0.906 176.234 175.328 0.001 0.000 1.206 74 H CA 0.146 56.184 56.048 -0.017 0.000 1.147 74 H CB -1.520 28.220 29.762 -0.035 0.000 1.422 74 H HN 0.365 nan 8.280 nan 0.000 0.420 75 G N -0.612 108.208 108.800 0.032 0.000 2.462 75 G HA2 0.474 4.436 3.960 0.003 0.000 0.319 75 G HA3 0.474 4.436 3.960 0.003 0.000 0.319 75 G C 0.938 175.840 174.900 0.003 0.000 1.171 75 G CA -0.137 44.973 45.100 0.017 0.000 0.920 75 G HN 0.330 nan 8.290 nan 0.000 0.499 76 T N -2.758 111.796 114.554 0.001 0.000 3.044 76 T HA 0.476 4.828 4.350 0.003 0.000 0.260 76 T C 0.723 175.424 174.700 0.001 0.000 1.019 76 T CA 0.066 62.168 62.100 0.003 0.000 0.921 76 T CB 0.274 69.147 68.868 0.008 0.000 1.053 76 T HN 0.402 nan 8.240 nan 0.000 0.533 77 S N -0.210 115.484 115.700 -0.011 0.000 2.727 77 S HA 0.797 5.269 4.470 0.003 0.000 0.278 77 S C -1.935 172.635 174.600 -0.049 0.000 1.186 77 S CA -0.932 57.263 58.200 -0.009 0.000 0.836 77 S CB 1.442 64.637 63.200 -0.007 0.000 1.186 77 S HN 0.295 nan 8.310 nan 0.000 0.499 78 L N 0.865 122.047 121.223 -0.069 0.000 2.506 78 L HA 0.590 4.932 4.340 0.003 0.000 0.257 78 L C -1.129 175.591 176.870 -0.250 0.000 0.964 78 L CA -0.452 54.245 54.840 -0.239 0.000 0.836 78 L CB 2.677 44.510 42.059 -0.378 0.000 1.384 78 L HN 0.565 nan 8.230 nan 0.000 0.410 79 T N 1.625 115.963 114.554 -0.360 0.000 2.807 79 T HA 0.682 5.034 4.350 0.003 0.000 0.279 79 T C -1.051 173.454 174.700 -0.326 0.000 0.993 79 T CA -0.258 61.721 62.100 -0.201 0.000 0.970 79 T CB 0.746 69.523 68.868 -0.153 0.000 0.950 79 T HN 0.123 nan 8.240 nan 0.000 0.441 80 F N 2.092 122.050 119.950 0.014 0.000 2.520 80 F HA 0.704 5.233 4.527 0.002 0.000 0.322 80 F C 0.668 176.494 175.800 0.043 0.000 1.103 80 F CA -0.512 57.517 58.000 0.048 0.000 0.926 80 F CB 2.109 41.154 39.000 0.075 0.000 1.154 80 F HN 0.637 nan 8.300 nan 0.000 0.453 84 D N 1.548 121.957 120.400 0.014 0.000 2.494 84 D HA 0.505 5.147 4.640 0.003 0.000 0.217 84 D C 0.221 176.562 176.300 0.067 0.000 1.153 84 D CA 0.957 54.984 54.000 0.045 0.000 0.954 84 D CB 0.329 41.179 40.800 0.082 0.000 1.034 84 D HN 0.710 nan 8.370 nan 0.000 0.518 85 G N 3.670 112.504 108.800 0.058 0.000 2.465 85 G HA2 -0.111 3.851 3.960 0.003 0.000 0.681 85 G HA3 -0.111 3.851 3.960 0.003 0.000 0.681 85 G C -2.213 172.719 174.900 0.053 0.000 1.340 85 G CA -0.704 44.434 45.100 0.062 0.000 0.884 85 G HN 0.128 nan 8.290 nan 0.000 0.650 86 P HA -0.008 nan 4.420 nan 0.000 0.220 86 P C 1.070 178.394 177.300 0.040 0.000 1.148 86 P CA 1.305 64.431 63.100 0.043 0.000 0.803 86 P CB 0.261 31.983 31.700 0.037 0.000 0.782 87 E N -0.651 119.573 120.200 0.039 0.000 2.502 87 E HA 0.136 4.488 4.350 0.003 0.000 0.194 87 E C 1.652 178.272 176.600 0.032 0.000 1.062 87 E CA 0.312 56.732 56.400 0.033 0.000 0.867 87 E CB -0.601 29.118 29.700 0.031 0.000 0.888 87 E HN 0.202 nan 8.360 nan 0.000 0.510 88 A N -0.622 122.220 122.820 0.037 0.000 2.390 88 A HA 0.526 4.848 4.320 0.003 0.000 0.232 88 A C 1.585 179.190 177.584 0.034 0.000 1.233 88 A CA 0.443 52.500 52.037 0.033 0.000 0.907 88 A CB -0.010 19.012 19.000 0.037 0.000 0.967 88 A HN 0.219 nan 8.150 nan 0.000 0.512 89 G N -0.673 108.151 108.800 0.040 0.000 2.157 89 G HA2 -0.272 3.690 3.960 0.003 0.000 0.239 89 G HA3 -0.272 3.690 3.960 0.003 0.000 0.239 89 G C 0.204 175.148 174.900 0.074 0.000 0.982 89 G CA 0.255 45.384 45.100 0.048 0.000 0.650 89 G HN 0.787 nan 8.290 nan 0.000 0.527 90 Q N 1.277 121.122 119.800 0.074 0.000 2.244 90 Q HA 0.393 4.735 4.340 0.003 0.000 0.278 90 Q C 1.865 177.930 176.000 0.109 0.000 1.093 90 Q CA 1.007 56.871 55.803 0.103 0.000 0.916 90 Q CB 0.406 29.190 28.738 0.077 0.000 1.159 90 Q HN 0.579 nan 8.270 nan 0.000 0.384 91 T N -0.109 114.535 114.554 0.151 0.000 2.901 91 T HA 0.078 4.430 4.350 0.003 0.000 0.252 91 T C 0.684 175.431 174.700 0.077 0.000 1.035 91 T CA 0.212 62.380 62.100 0.113 0.000 1.142 91 T CB 0.259 69.205 68.868 0.130 0.000 0.869 91 T HN 0.300 nan 8.240 nan 0.000 0.442 92 V N 2.585 122.560 119.914 0.100 0.000 2.439 92 V HA 0.319 4.441 4.120 0.003 0.000 0.282 92 V C 0.126 176.213 176.094 -0.011 0.000 1.039 92 V CA -0.974 61.275 62.300 -0.084 0.000 0.913 92 V CB 1.384 32.946 31.823 -0.435 0.000 0.983 92 V HN 0.370 nan 8.190 nan 0.000 0.460 93 K N 4.427 124.787 120.400 -0.067 0.000 2.480 93 K HA 0.280 4.602 4.320 0.003 0.000 0.241 93 K C -0.343 176.274 176.600 0.029 0.000 1.261 93 K CA 0.109 56.392 56.287 -0.006 0.000 1.193 93 K CB -0.302 32.180 32.500 -0.030 0.000 1.598 93 K HN 0.766 nan 8.250 nan 0.000 0.278 94 H N -0.816 118.250 119.070 -0.007 0.000 3.042 94 H HA 0.149 4.707 4.556 0.003 0.000 0.345 94 H C -0.754 174.730 175.328 0.260 0.000 1.052 94 H CA -0.927 55.163 56.048 0.070 0.000 1.311 94 H CB 1.084 30.826 29.762 -0.033 0.000 1.810 94 H HN -0.029 nan 8.280 nan 0.000 0.505 95 V N 6.604 126.745 119.914 0.379 0.000 2.644 95 V HA 0.049 4.171 4.120 0.003 0.000 0.305 95 V C 0.193 176.516 176.094 0.382 0.000 1.053 95 V CA 0.920 63.392 62.300 0.288 0.000 1.186 95 V CB -0.201 31.756 31.823 0.224 0.000 0.895 95 V HN 0.798 nan 8.190 nan 0.000 0.490 96 H N 2.121 121.229 119.070 0.062 0.000 3.094 96 H HA 0.555 5.113 4.556 0.003 0.000 0.346 96 H C -1.713 173.515 175.328 -0.166 0.000 1.238 96 H CA -0.956 55.046 56.048 -0.077 0.000 1.209 96 H CB 1.256 30.990 29.762 -0.047 0.000 1.911 96 H HN 0.287 nan 8.280 nan 0.000 0.540 97 V N 2.908 122.731 119.914 -0.151 0.000 2.427 97 V HA 0.200 4.322 4.120 0.003 0.000 0.286 97 V C 0.311 176.363 176.094 -0.070 0.000 1.034 97 V CA -0.645 61.592 62.300 -0.104 0.000 0.893 97 V CB 1.153 32.927 31.823 -0.080 0.000 0.982 97 V HN 0.703 nan 8.190 nan 0.000 0.452 98 H N 2.985 122.113 119.070 0.096 0.000 2.562 98 H HA 0.464 5.022 4.556 0.003 0.000 0.314 98 H C -0.782 174.568 175.328 0.036 0.000 1.079 98 H CA -0.228 55.889 56.048 0.115 0.000 1.349 98 H CB 1.962 31.762 29.762 0.063 0.000 1.432 98 H HN 0.398 nan 8.280 nan 0.000 0.479 99 V N 6.302 126.282 119.914 0.110 0.000 2.350 99 V HA 0.193 4.315 4.120 0.003 0.000 0.285 99 V C -0.392 175.606 176.094 -0.161 0.000 1.014 99 V CA -0.644 61.589 62.300 -0.112 0.000 0.831 99 V CB 1.237 33.049 31.823 -0.019 0.000 1.000 99 V HN 0.426 nan 8.190 nan 0.000 0.433 100 L N 7.711 128.745 121.223 -0.314 0.000 2.343 100 L HA 0.570 4.912 4.340 0.003 0.000 0.278 100 L C -2.606 174.103 176.870 -0.269 0.000 0.996 100 L CA -1.479 53.192 54.840 -0.280 0.000 0.831 100 L CB 2.024 43.889 42.059 -0.324 0.000 1.232 100 L HN 0.368 nan 8.230 nan 0.000 0.413 101 P HA 0.214 nan 4.420 nan 0.000 0.271 101 P C -0.834 176.396 177.300 -0.117 0.000 1.220 101 P CA -0.269 62.746 63.100 -0.141 0.000 0.768 101 P CB 0.589 32.239 31.700 -0.083 0.000 0.848 102 R N 3.493 123.937 120.500 -0.093 0.000 2.664 102 R HA 0.556 4.898 4.340 0.003 0.000 0.286 102 R C 0.273 176.553 176.300 -0.034 0.000 0.967 102 R CA -0.714 55.345 56.100 -0.068 0.000 0.933 102 R CB 1.899 32.157 30.300 -0.070 0.000 1.146 102 R HN 0.555 nan 8.270 nan 0.000 0.468 103 K N -0.529 119.856 120.400 -0.025 0.000 2.532 103 K HA 0.607 4.929 4.320 0.003 0.000 0.265 103 K C -0.810 175.784 176.600 -0.010 0.000 0.948 103 K CA -0.908 55.374 56.287 -0.008 0.000 0.842 103 K CB 2.186 34.691 32.500 0.008 0.000 1.392 103 K HN 0.485 nan 8.250 nan 0.000 0.436 104 A N 1.127 123.944 122.820 -0.004 0.000 2.583 104 A HA 0.333 4.655 4.320 0.003 0.000 0.249 104 A C 1.080 178.659 177.584 -0.007 0.000 1.035 104 A CA 1.242 53.276 52.037 -0.005 0.000 0.777 104 A CB -1.482 17.518 19.000 -0.001 0.000 0.942 104 A HN 1.509 nan 8.150 nan 0.000 0.516 105 G N 3.176 111.970 108.800 -0.010 0.000 2.438 105 G HA2 0.058 4.020 3.960 0.003 0.000 0.272 105 G HA3 0.058 4.020 3.960 0.003 0.000 0.272 105 G C -0.439 174.453 174.900 -0.013 0.000 0.991 105 G CA 0.400 45.494 45.100 -0.011 0.000 1.348 105 G HN 1.648 nan 8.290 nan 0.000 0.483 130 R N 2.456 122.073 120.500 -1.472 0.000 2.752 130 R HA 0.724 5.065 4.340 0.003 0.000 0.271 130 R C -0.808 174.495 176.300 -1.662 0.000 1.026 130 R CA -0.606 54.760 56.100 -1.224 0.000 0.901 130 R CB 1.218 31.199 30.300 -0.532 0.000 1.243 130 R HN 0.600 nan 8.270 nan 0.000 0.463 131 S N -0.300 114.908 115.700 -0.820 0.000 2.593 131 S HA 0.084 4.556 4.470 0.003 0.000 0.269 131 S C 0.781 175.234 174.600 -0.244 0.000 1.334 131 S CA -0.595 57.383 58.200 -0.369 0.000 1.015 131 S CB 1.155 64.313 63.200 -0.071 0.000 0.912 131 S HN 0.712 nan 8.310 nan 0.000 0.541 132 E N 0.517 120.649 120.200 -0.113 0.000 2.219 132 E HA -0.228 4.124 4.350 0.003 0.000 0.198 132 E C 1.782 178.344 176.600 -0.063 0.000 0.998 132 E CA 1.361 57.714 56.400 -0.078 0.000 0.818 132 E CB -0.064 29.624 29.700 -0.020 0.000 0.741 132 E HN 0.874 nan 8.360 nan 0.000 0.477 133 E N 0.824 120.993 120.200 -0.051 0.000 2.112 133 E HA -0.081 4.271 4.350 0.003 0.000 0.190 133 E C 0.648 177.223 176.600 -0.042 0.000 0.979 133 E CA 0.208 56.590 56.400 -0.031 0.000 0.814 133 E CB 0.356 30.050 29.700 -0.011 0.000 0.762 133 E HN 0.165 nan 8.360 nan 0.000 0.460 137 A N 0.684 123.501 122.820 -0.005 0.000 1.873 137 A HA -0.086 4.236 4.320 0.003 0.000 0.215 137 A C 1.818 179.407 177.584 0.007 0.000 1.186 137 A CA 2.078 54.115 52.037 0.001 0.000 0.616 137 A CB -0.534 18.467 19.000 0.002 0.000 0.823 137 A HN 0.635 nan 8.150 nan 0.000 0.442 138 E N -0.187 120.024 120.200 0.018 0.000 2.110 138 E HA -0.098 4.254 4.350 0.003 0.000 0.193 138 E C 2.027 178.616 176.600 -0.020 0.000 0.988 138 E CA 0.949 57.373 56.400 0.041 0.000 0.804 138 E CB -0.230 29.524 29.700 0.090 0.000 0.745 138 E HN 0.530 nan 8.360 nan 0.000 0.458 139 A N 0.915 123.729 122.820 -0.010 0.000 1.969 139 A HA -0.013 4.309 4.320 0.003 0.000 0.218 139 A C 2.313 179.918 177.584 0.035 0.000 1.169 139 A CA 1.427 53.472 52.037 0.013 0.000 0.635 139 A CB -0.522 18.539 19.000 0.101 0.000 0.810 139 A HN 0.402 nan 8.150 nan 0.000 0.445 140 A N 0.034 122.863 122.820 0.016 0.000 1.898 140 A HA 0.197 4.519 4.320 0.003 0.000 0.216 140 A C 2.501 180.075 177.584 -0.016 0.000 1.181 140 A CA 1.918 53.963 52.037 0.013 0.000 0.620 140 A CB -1.003 17.997 19.000 0.001 0.000 0.819 140 A HN 0.968 nan 8.150 nan 0.000 0.442 141 A N 0.045 122.831 122.820 -0.057 0.000 1.858 141 A HA -0.086 4.236 4.320 0.003 0.000 0.216 141 A C 2.154 179.653 177.584 -0.140 0.000 1.190 141 A CA 1.594 53.547 52.037 -0.141 0.000 0.617 141 A CB -0.744 18.149 19.000 -0.178 0.000 0.827 141 A HN 0.479 nan 8.150 nan 0.000 0.443 142 L N -1.157 119.995 121.223 -0.120 0.000 2.131 142 L HA -0.167 4.175 4.340 0.003 0.000 0.210 142 L C 2.717 179.809 176.870 0.370 0.000 1.092 142 L CA 1.229 56.075 54.840 0.010 0.000 0.759 142 L CB -0.548 41.216 42.059 -0.491 0.000 0.903 142 L HN 0.355 nan 8.230 nan 0.000 0.435 143 R N -0.398 120.272 120.500 0.284 0.000 2.193 143 R HA -0.095 4.247 4.340 0.003 0.000 0.229 143 R C 2.171 178.639 176.300 0.281 0.000 1.110 143 R CA 0.783 57.102 56.100 0.365 0.000 0.988 143 R CB -0.276 30.140 30.300 0.192 0.000 0.871 143 R HN 0.238 nan 8.270 nan 0.000 0.458 144 V N -0.223 119.742 119.914 0.084 0.000 2.453 144 V HA -0.214 3.908 4.120 0.003 0.000 0.247 144 V C 1.351 177.333 176.094 -0.187 0.000 1.048 144 V CA 1.476 63.713 62.300 -0.106 0.000 1.049 144 V CB -0.451 31.196 31.823 -0.294 0.000 0.672 144 V HN 0.276 nan 8.190 nan 0.000 0.457 145 Y N -1.332 118.867 120.300 -0.169 0.000 2.616 145 Y HA 0.092 4.644 4.550 0.004 0.000 0.296 145 Y C 0.956 176.509 175.900 -0.578 0.000 1.154 145 Y CA 0.213 58.078 58.100 -0.392 0.000 1.325 145 Y CB -0.384 37.750 38.460 -0.542 0.000 1.007 145 Y HN 0.176 nan 8.280 nan 0.000 0.542 146 F N 0.000 120.030 119.950 0.134 0.000 2.286 146 F HA 0.000 4.529 4.527 0.003 0.000 0.279 146 F CA 0.000 58.062 58.000 0.103 0.000 1.383 146 F CB 0.000 39.071 39.000 0.119 0.000 1.145 146 F HN 0.000 nan 8.300 nan 0.000 0.574