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 2r92_1_D DATA FIRST_RESID 3 DATA SEQUENCE VSTSTFQTRR RRLKKVEEEE NAATLQLGQE FQLKQINHQG EEEELIALNL DATA SEQUENCE SEARLVIKEA LVERRRAFKR SQKKXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXTREKE LESIDVLLEQ TTGGNNKDLK NTMQYLTNFS DATA SEQUENCE RFRDQETVGA VIQLLKSTGL HPFEVAQLGS LACDTADEAK TLIPSLNNKI DATA SEQUENCE SDDELERILK ELSNLETLY 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 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.095 176.094 0.002 0.000 1.182 3 V CA 0.000 62.301 62.300 0.001 0.000 1.235 3 V CB 0.000 31.825 31.823 0.004 0.000 1.184 4 S N 1.330 117.029 115.700 -0.001 0.000 2.432 4 S HA 0.550 5.020 4.470 -0.000 0.000 0.203 4 S C 0.808 175.409 174.600 0.001 0.000 0.987 4 S CA 0.844 59.044 58.200 -0.001 0.000 0.908 4 S CB 1.190 64.387 63.200 -0.006 0.000 0.883 4 S HN 2.318 nan 8.310 nan 0.000 0.577 5 T N 1.484 116.036 114.554 -0.003 0.000 3.794 5 T HA 0.206 4.556 4.350 -0.000 0.000 0.262 5 T C -0.504 174.188 174.700 -0.014 0.000 0.641 5 T CA 0.086 62.186 62.100 0.000 0.000 0.927 5 T CB -0.903 67.970 68.868 0.008 0.000 1.328 5 T HN 0.965 nan 8.240 nan 0.000 0.474 6 S N 3.181 118.871 115.700 -0.016 0.000 2.617 6 S HA 0.704 5.174 4.470 -0.000 0.000 0.255 6 S C 0.505 175.069 174.600 -0.059 0.000 1.318 6 S CA -0.024 58.152 58.200 -0.039 0.000 0.978 6 S CB 1.510 64.694 63.200 -0.027 0.000 0.961 6 S HN 1.049 nan 8.310 nan 0.000 0.582 7 T N 0.221 114.700 114.554 -0.125 0.000 2.893 7 T HA 0.480 4.830 4.350 -0.000 0.000 0.293 7 T C -0.315 174.220 174.700 -0.275 0.000 1.027 7 T CA -1.072 60.872 62.100 -0.261 0.000 0.988 7 T CB 0.148 68.750 68.868 -0.443 0.000 1.043 7 T HN 0.629 nan 8.240 nan 0.000 0.461 8 F N 3.558 123.499 119.950 -0.016 0.000 2.431 8 F HA 0.469 4.996 4.527 0.000 0.000 0.321 8 F C 0.298 176.085 175.800 -0.022 0.000 1.250 8 F CA -0.408 57.587 58.000 -0.009 0.000 1.099 8 F CB -0.777 38.227 39.000 0.008 0.000 1.548 8 F HN 0.466 nan 8.300 nan 0.000 0.659 9 Q N 1.855 121.643 119.800 -0.019 0.000 3.087 9 Q HA 0.085 4.425 4.340 -0.000 0.000 0.195 9 Q C -0.902 175.069 176.000 -0.049 0.000 0.853 9 Q CA -0.169 55.618 55.803 -0.026 0.000 1.290 9 Q CB 0.280 28.962 28.738 -0.093 0.000 1.614 9 Q HN 0.461 nan 8.270 nan 0.000 0.625 10 T N 4.229 118.774 114.554 -0.016 0.000 3.176 10 T HA 0.363 4.713 4.350 -0.000 0.000 0.301 10 T C -0.383 174.302 174.700 -0.025 0.000 1.115 10 T CA -0.316 61.771 62.100 -0.021 0.000 1.027 10 T CB -0.179 68.685 68.868 -0.006 0.000 1.063 10 T HN 0.313 nan 8.240 nan 0.000 0.669 11 R N 3.728 124.205 120.500 -0.039 0.000 2.288 11 R HA 0.134 4.474 4.340 -0.000 0.000 0.330 11 R C 0.662 176.944 176.300 -0.029 0.000 1.069 11 R CA -0.363 55.715 56.100 -0.036 0.000 0.941 11 R CB 0.094 30.364 30.300 -0.050 0.000 0.998 11 R HN 0.616 nan 8.270 nan 0.000 0.452 12 R N 3.848 124.336 120.500 -0.021 0.000 2.842 12 R HA -0.080 4.260 4.340 -0.000 0.000 0.260 12 R C -0.244 176.045 176.300 -0.019 0.000 1.495 12 R CA -0.108 55.982 56.100 -0.017 0.000 1.024 12 R CB -0.022 30.270 30.300 -0.012 0.000 1.147 12 R HN 0.305 nan 8.270 nan 0.000 0.553 13 R N 2.715 123.202 120.500 -0.021 0.000 3.206 13 R HA 0.034 4.374 4.340 -0.000 0.000 0.209 13 R C -0.431 175.859 176.300 -0.017 0.000 1.632 13 R CA 0.022 56.109 56.100 -0.021 0.000 1.234 13 R CB -0.256 30.029 30.300 -0.025 0.000 1.270 13 R HN 0.306 nan 8.270 nan 0.000 0.665 14 R N 2.776 123.267 120.500 -0.014 0.000 3.206 14 R HA 0.024 4.364 4.340 -0.000 0.000 0.209 14 R C 0.418 176.711 176.300 -0.011 0.000 1.632 14 R CA 0.004 56.097 56.100 -0.012 0.000 1.234 14 R CB -0.264 30.030 30.300 -0.010 0.000 1.270 14 R HN 0.587 nan 8.270 nan 0.000 0.665 15 L N 1.165 122.382 121.223 -0.012 0.000 3.519 15 L HA -0.410 3.930 4.340 -0.000 0.000 0.056 15 L C -0.117 176.746 176.870 -0.012 0.000 4.396 15 L CA 2.554 57.388 54.840 -0.011 0.000 0.548 15 L CB -0.855 41.198 42.059 -0.009 0.000 3.530 15 L HN 0.661 nan 8.230 nan 0.000 0.816 16 K N 1.287 121.680 120.400 -0.011 0.000 1.985 16 K HA 0.078 4.398 4.320 -0.000 0.000 0.234 16 K C -0.088 176.504 176.600 -0.013 0.000 1.140 16 K CA 0.394 56.674 56.287 -0.011 0.000 1.141 16 K CB -0.255 32.239 32.500 -0.010 0.000 1.165 16 K HN 0.263 nan 8.250 nan 0.000 0.301 17 K N 2.604 122.996 120.400 -0.014 0.000 2.333 17 K HA 0.119 4.439 4.320 -0.000 0.000 0.241 17 K C -1.245 175.346 176.600 -0.015 0.000 1.193 17 K CA -0.314 55.963 56.287 -0.017 0.000 1.142 17 K CB 0.800 33.289 32.500 -0.018 0.000 1.731 17 K HN 0.462 nan 8.250 nan 0.000 0.344 18 V N 3.743 123.649 119.914 -0.014 0.000 2.516 18 V HA 0.359 4.479 4.120 -0.000 0.000 0.271 18 V C -0.895 175.192 176.094 -0.013 0.000 0.992 18 V CA -0.101 62.191 62.300 -0.013 0.000 0.857 18 V CB 0.953 32.769 31.823 -0.011 0.000 1.047 18 V HN 0.745 nan 8.190 nan 0.000 0.455 19 E N 3.303 123.495 120.200 -0.014 0.000 2.323 19 E HA 0.008 4.358 4.350 -0.000 0.000 0.137 19 E C -0.491 176.099 176.600 -0.016 0.000 0.839 19 E CA -0.373 56.019 56.400 -0.014 0.000 1.352 19 E CB -0.358 29.333 29.700 -0.015 0.000 1.443 19 E HN 0.540 nan 8.360 nan 0.000 0.585 20 E N 4.049 124.239 120.200 -0.016 0.000 2.244 20 E HA -0.065 4.285 4.350 -0.000 0.000 0.243 20 E C 0.819 177.410 176.600 -0.014 0.000 1.250 20 E CA 0.640 57.030 56.400 -0.017 0.000 0.988 20 E CB -0.193 29.497 29.700 -0.016 0.000 1.095 20 E HN 0.439 nan 8.360 nan 0.000 0.454 21 E N 2.721 122.912 120.200 -0.015 0.000 2.521 21 E HA -0.127 4.223 4.350 -0.000 0.000 0.265 21 E C 0.499 177.092 176.600 -0.013 0.000 1.291 21 E CA 0.035 56.427 56.400 -0.014 0.000 1.092 21 E CB 0.560 30.251 29.700 -0.015 0.000 0.992 21 E HN 0.331 nan 8.360 nan 0.000 0.492 22 E N 0.797 120.989 120.200 -0.013 0.000 2.292 22 E HA 0.260 4.610 4.350 -0.000 0.000 0.258 22 E C -0.468 176.122 176.600 -0.017 0.000 1.115 22 E CA -0.765 55.627 56.400 -0.013 0.000 0.929 22 E CB 0.311 30.004 29.700 -0.012 0.000 1.161 22 E HN 0.437 nan 8.360 nan 0.000 0.453 23 N N -0.275 118.412 118.700 -0.021 0.000 2.518 23 N HA 0.517 5.257 4.740 -0.000 0.000 0.254 23 N C -1.114 174.373 175.510 -0.039 0.000 0.979 23 N CA -0.381 52.648 53.050 -0.035 0.000 0.930 23 N CB 1.676 40.140 38.487 -0.037 0.000 1.152 23 N HN 0.616 nan 8.380 nan 0.000 0.505 24 A N 0.694 123.489 122.820 -0.042 0.000 2.530 24 A HA 0.784 5.104 4.320 -0.000 0.000 0.288 24 A C -0.299 177.270 177.584 -0.024 0.000 1.172 24 A CA -0.697 51.326 52.037 -0.024 0.000 0.733 24 A CB 0.925 19.920 19.000 -0.008 0.000 1.320 24 A HN 0.477 nan 8.150 nan 0.000 0.419 25 A N 0.352 123.186 122.820 0.024 0.000 2.810 25 A HA 0.435 4.755 4.320 -0.000 0.000 0.247 25 A C 0.587 178.205 177.584 0.056 0.000 1.576 25 A CA 0.816 52.901 52.037 0.081 0.000 1.294 25 A CB -1.313 17.773 19.000 0.144 0.000 0.976 25 A HN 0.709 nan 8.150 nan 0.000 0.631 26 T N 0.024 114.584 114.554 0.011 0.000 3.134 26 T HA 0.261 4.611 4.350 -0.000 0.000 0.260 26 T C 0.757 175.440 174.700 -0.028 0.000 1.027 26 T CA -0.218 61.881 62.100 -0.002 0.000 0.913 26 T CB -0.529 68.331 68.868 -0.012 0.000 1.046 26 T HN 0.545 nan 8.240 nan 0.000 0.553 27 L N 0.530 121.735 121.223 -0.030 0.000 4.001 27 L HA -0.219 4.121 4.340 -0.000 0.000 0.413 27 L C 0.095 176.884 176.870 -0.135 0.000 1.185 27 L CA 0.698 55.476 54.840 -0.104 0.000 0.963 27 L CB -1.457 40.490 42.059 -0.186 0.000 1.976 27 L HN 0.467 nan 8.230 nan 0.000 0.939 28 Q N 1.064 120.812 119.800 -0.086 0.000 2.509 28 Q HA 0.534 4.874 4.340 -0.000 0.000 0.236 28 Q C -0.223 175.744 176.000 -0.056 0.000 1.073 28 Q CA -0.229 55.537 55.803 -0.062 0.000 0.867 28 Q CB 1.099 29.812 28.738 -0.042 0.000 1.181 28 Q HN 0.380 nan 8.270 nan 0.000 0.526 29 L N 0.225 121.428 121.223 -0.033 0.000 2.358 29 L HA 0.580 4.920 4.340 -0.000 0.000 0.268 29 L C 1.070 177.995 176.870 0.092 0.000 1.032 29 L CA -1.047 53.800 54.840 0.013 0.000 0.805 29 L CB 0.612 42.691 42.059 0.033 0.000 1.253 29 L HN 0.544 nan 8.230 nan 0.000 0.452 30 G N 0.124 109.021 108.800 0.161 0.000 2.765 30 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.230 30 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.230 30 G C 0.577 175.470 174.900 -0.013 0.000 1.238 30 G CA -0.128 45.024 45.100 0.088 0.000 0.854 30 G HN 0.863 nan 8.290 nan 0.000 0.579 31 Q N -0.069 119.681 119.800 -0.083 0.000 2.297 31 Q HA -0.158 4.182 4.340 -0.000 0.000 0.208 31 Q C 2.057 177.909 176.000 -0.246 0.000 0.981 31 Q CA 1.461 57.191 55.803 -0.120 0.000 0.876 31 Q CB 0.025 28.696 28.738 -0.112 0.000 0.921 31 Q HN 0.726 nan 8.270 nan 0.000 0.446 32 E N -0.056 119.876 120.200 -0.447 0.000 2.472 32 E HA -0.095 4.255 4.350 -0.000 0.000 0.200 32 E C -0.403 175.430 176.600 -1.280 0.000 1.046 32 E CA 0.656 56.523 56.400 -0.890 0.000 0.871 32 E CB 0.194 29.215 29.700 -1.130 0.000 0.806 32 E HN 0.305 nan 8.360 nan 0.000 0.533 33 F N 0.088 120.023 119.950 -0.024 0.000 2.619 33 F HA 0.299 4.826 4.527 -0.000 0.000 0.382 33 F C 0.181 176.006 175.800 0.041 0.000 1.466 33 F CA -0.809 57.200 58.000 0.016 0.000 1.137 33 F CB 0.250 39.248 39.000 -0.003 0.000 1.205 33 F HN -0.243 nan 8.300 nan 0.000 0.525 34 Q N 0.395 120.250 119.800 0.092 0.000 2.500 34 Q HA 0.162 4.502 4.340 -0.000 0.000 0.215 34 Q C 1.298 177.393 176.000 0.159 0.000 1.062 34 Q CA -0.477 55.384 55.803 0.096 0.000 0.996 34 Q CB 1.248 30.012 28.738 0.044 0.000 1.239 34 Q HN 0.436 nan 8.270 nan 0.000 0.578 35 L N 0.651 121.967 121.223 0.155 0.000 2.291 35 L HA -0.080 4.260 4.340 -0.000 0.000 0.214 35 L C 0.009 176.960 176.870 0.134 0.000 1.120 35 L CA 1.679 56.635 54.840 0.193 0.000 0.799 35 L CB 0.164 42.334 42.059 0.184 0.000 0.925 35 L HN 0.370 nan 8.230 nan 0.000 0.446 36 K N 1.601 122.064 120.400 0.105 0.000 2.360 36 K HA 0.236 4.556 4.320 -0.000 0.000 0.235 36 K C -0.590 176.077 176.600 0.112 0.000 1.077 36 K CA -0.211 56.129 56.287 0.089 0.000 1.035 36 K CB 0.499 33.036 32.500 0.063 0.000 1.623 36 K HN 0.379 nan 8.250 nan 0.000 0.462 37 Q N 1.379 121.270 119.800 0.153 0.000 2.195 37 Q HA 0.572 4.912 4.340 -0.000 0.000 0.250 37 Q C -0.469 175.641 176.000 0.184 0.000 0.988 37 Q CA -0.920 55.053 55.803 0.284 0.000 0.911 37 Q CB 1.380 30.371 28.738 0.422 0.000 1.258 37 Q HN 0.306 nan 8.270 nan 0.000 0.475 38 I N 1.763 122.468 120.570 0.225 0.000 2.377 38 I HA 0.271 4.441 4.170 -0.000 0.000 0.293 38 I C -0.238 175.420 176.117 -0.765 0.000 0.987 38 I CA -0.951 60.244 61.300 -0.176 0.000 1.185 38 I CB 1.549 39.579 38.000 0.050 0.000 1.341 38 I HN 0.717 nan 8.210 nan 0.000 0.455 39 N N 4.300 122.746 118.700 -0.423 0.000 2.399 39 N HA -0.035 4.705 4.740 -0.000 0.000 0.250 39 N C 1.513 176.831 175.510 -0.320 0.000 1.272 39 N CA 0.021 52.848 53.050 -0.372 0.000 0.928 39 N CB 0.590 38.955 38.487 -0.202 0.000 1.158 39 N HN 0.608 nan 8.380 nan 0.000 0.463 40 H N 1.394 120.307 119.070 -0.262 0.000 2.319 40 H HA -0.146 4.410 4.556 -0.000 0.000 0.299 40 H C 0.821 176.095 175.328 -0.090 0.000 1.092 40 H CA 1.869 57.831 56.048 -0.142 0.000 1.302 40 H CB -0.421 29.294 29.762 -0.078 0.000 1.373 40 H HN 0.701 nan 8.280 nan 0.000 0.497 41 Q N 0.643 119.845 119.800 -0.997 0.000 2.389 41 Q HA -0.073 4.267 4.340 -0.000 0.000 0.213 41 Q C 1.479 177.308 176.000 -0.285 0.000 0.989 41 Q CA 1.413 56.815 55.803 -0.669 0.000 0.891 41 Q CB -0.063 28.341 28.738 -0.557 0.000 0.923 41 Q HN 0.896 nan 8.270 nan 0.000 0.455 42 G N -0.221 108.446 108.800 -0.220 0.000 2.201 42 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.212 42 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.212 42 G C -0.211 174.627 174.900 -0.103 0.000 0.994 42 G CA -0.069 44.959 45.100 -0.120 0.000 0.644 42 G HN 0.346 nan 8.290 nan 0.000 0.508 43 E N 0.759 120.881 120.200 -0.129 0.000 2.342 43 E HA 0.505 4.855 4.350 -0.000 0.000 0.257 43 E C 0.288 176.837 176.600 -0.085 0.000 1.150 43 E CA -0.375 55.969 56.400 -0.092 0.000 0.926 43 E CB 0.787 30.432 29.700 -0.092 0.000 1.074 43 E HN 0.576 nan 8.360 nan 0.000 0.449 44 E N 0.666 120.837 120.200 -0.050 0.000 2.322 44 E HA 0.364 4.714 4.350 -0.000 0.000 0.257 44 E C -0.412 176.167 176.600 -0.034 0.000 1.155 44 E CA -0.409 55.974 56.400 -0.029 0.000 0.936 44 E CB 0.993 30.691 29.700 -0.003 0.000 1.130 44 E HN 0.344 nan 8.360 nan 0.000 0.465 45 E N 0.142 120.335 120.200 -0.010 0.000 2.472 45 E HA 0.041 4.391 4.350 -0.000 0.000 0.290 45 E C -1.530 175.086 176.600 0.028 0.000 1.059 45 E CA -0.303 56.094 56.400 -0.006 0.000 0.861 45 E CB 1.396 31.074 29.700 -0.036 0.000 1.213 45 E HN 0.404 nan 8.360 nan 0.000 0.425 46 E N 2.753 122.972 120.200 0.032 0.000 2.392 46 E HA 0.044 4.394 4.350 -0.000 0.000 0.264 46 E C 0.250 176.890 176.600 0.067 0.000 1.024 46 E CA -0.339 56.093 56.400 0.052 0.000 0.903 46 E CB 0.672 30.394 29.700 0.037 0.000 0.963 46 E HN 0.332 nan 8.360 nan 0.000 0.432 47 L N 3.531 124.814 121.223 0.100 0.000 2.510 47 L HA -0.084 4.256 4.340 -0.000 0.000 0.300 47 L C -0.301 176.618 176.870 0.083 0.000 1.283 47 L CA 0.919 55.837 54.840 0.130 0.000 0.834 47 L CB 0.228 42.385 42.059 0.164 0.000 1.085 47 L HN 0.497 nan 8.230 nan 0.000 0.545 48 I N 3.656 124.286 120.570 0.100 0.000 2.437 48 I HA 0.290 4.460 4.170 -0.000 0.000 0.279 48 I C 0.164 176.313 176.117 0.053 0.000 1.028 48 I CA -0.557 60.780 61.300 0.061 0.000 1.142 48 I CB 0.759 38.797 38.000 0.064 0.000 1.266 48 I HN 0.631 nan 8.210 nan 0.000 0.461 49 A N 8.070 130.904 122.820 0.022 0.000 2.249 49 A HA 0.748 5.068 4.320 -0.000 0.000 0.314 49 A C -0.456 177.130 177.584 0.003 0.000 1.290 49 A CA -0.455 51.596 52.037 0.023 0.000 0.893 49 A CB 0.667 19.671 19.000 0.006 0.000 1.165 49 A HN 0.662 nan 8.150 nan 0.000 0.530 50 L N 3.114 124.346 121.223 0.015 0.000 2.282 50 L HA 0.323 4.663 4.340 -0.000 0.000 0.288 50 L C -0.196 176.678 176.870 0.008 0.000 1.033 50 L CA -0.868 53.976 54.840 0.006 0.000 0.807 50 L CB 1.551 43.620 42.059 0.018 0.000 1.209 50 L HN 0.943 nan 8.230 nan 0.000 0.423 51 N N 3.341 122.037 118.700 -0.006 0.000 2.509 51 N HA 0.438 5.178 4.740 -0.000 0.000 0.287 51 N C -0.266 175.277 175.510 0.055 0.000 1.121 51 N CA -0.752 52.303 53.050 0.009 0.000 0.977 51 N CB 0.863 39.343 38.487 -0.011 0.000 1.167 51 N HN 0.411 nan 8.380 nan 0.000 0.476 52 L N 0.707 121.988 121.223 0.096 0.000 2.527 52 L HA -0.242 4.098 4.340 -0.000 0.000 0.308 52 L C 1.475 178.432 176.870 0.146 0.000 1.294 52 L CA 1.402 56.327 54.840 0.141 0.000 0.838 52 L CB -0.091 42.067 42.059 0.166 0.000 1.077 52 L HN 1.176 nan 8.230 nan 0.000 0.552 53 S N -0.627 115.164 115.700 0.152 0.000 1.577 53 S HA -0.446 4.024 4.470 -0.000 0.000 0.240 53 S C 1.498 176.160 174.600 0.103 0.000 0.755 53 S CA 1.412 59.709 58.200 0.160 0.000 1.398 53 S CB -1.301 62.062 63.200 0.272 0.000 1.552 53 S HN 0.909 nan 8.310 nan 0.000 0.510 54 E N 2.650 122.886 120.200 0.060 0.000 2.219 54 E HA -0.106 4.244 4.350 -0.000 0.000 0.198 54 E C 2.169 178.782 176.600 0.022 0.000 0.998 54 E CA 1.641 58.042 56.400 0.001 0.000 0.818 54 E CB -0.741 28.930 29.700 -0.047 0.000 0.741 54 E HN 0.949 nan 8.360 nan 0.000 0.477 55 A N 1.466 124.313 122.820 0.045 0.000 1.854 55 A HA -0.116 4.204 4.320 -0.000 0.000 0.214 55 A C 2.229 179.844 177.584 0.051 0.000 1.192 55 A CA 1.239 53.303 52.037 0.046 0.000 0.611 55 A CB -0.594 18.442 19.000 0.060 0.000 0.832 55 A HN 0.256 nan 8.150 nan 0.000 0.442 56 R N -0.200 120.344 120.500 0.072 0.000 2.153 56 R HA -0.188 4.152 4.340 -0.000 0.000 0.252 56 R C 1.837 178.166 176.300 0.049 0.000 1.158 56 R CA 1.862 58.004 56.100 0.071 0.000 0.975 56 R CB -0.435 29.920 30.300 0.091 0.000 0.871 56 R HN 0.571 nan 8.270 nan 0.000 0.450 57 L N -0.477 120.771 121.223 0.042 0.000 2.068 57 L HA -0.106 4.234 4.340 -0.000 0.000 0.204 57 L C 2.476 179.356 176.870 0.017 0.000 1.076 57 L CA 0.766 55.623 54.840 0.028 0.000 0.753 57 L CB -0.509 41.563 42.059 0.021 0.000 0.910 57 L HN 0.059 nan 8.230 nan 0.000 0.439 58 V N 0.526 120.450 119.914 0.016 0.000 2.287 58 V HA -0.313 3.807 4.120 -0.000 0.000 0.248 58 V C 2.377 178.477 176.094 0.010 0.000 1.053 58 V CA 1.823 64.130 62.300 0.011 0.000 1.027 58 V CB -0.318 31.512 31.823 0.012 0.000 0.646 58 V HN 0.273 nan 8.190 nan 0.000 0.447 59 I N -0.237 120.342 120.570 0.015 0.000 2.060 59 I HA -0.296 3.874 4.170 -0.000 0.000 0.233 59 I C 2.635 178.753 176.117 0.003 0.000 1.054 59 I CA 2.154 63.459 61.300 0.009 0.000 1.318 59 I CB -0.602 37.408 38.000 0.017 0.000 1.054 59 I HN 0.260 nan 8.210 nan 0.000 0.395 60 K N 1.018 121.423 120.400 0.009 0.000 2.097 60 K HA -0.341 3.979 4.320 -0.000 0.000 0.214 60 K C 2.078 178.676 176.600 -0.003 0.000 1.052 60 K CA 2.497 58.786 56.287 0.003 0.000 0.932 60 K CB -0.315 32.192 32.500 0.011 0.000 0.716 60 K HN 0.364 nan 8.250 nan 0.000 0.455 61 E N -0.570 119.631 120.200 0.001 0.000 2.110 61 E HA -0.196 4.154 4.350 -0.000 0.000 0.193 61 E C 1.706 178.302 176.600 -0.006 0.000 0.988 61 E CA 1.168 57.568 56.400 -0.001 0.000 0.804 61 E CB -0.114 29.587 29.700 0.002 0.000 0.745 61 E HN 0.490 nan 8.360 nan 0.000 0.458 62 A N 0.939 123.754 122.820 -0.009 0.000 1.975 62 A HA -0.018 4.302 4.320 -0.000 0.000 0.215 62 A C 2.105 179.671 177.584 -0.030 0.000 1.170 62 A CA 0.269 52.298 52.037 -0.014 0.000 0.656 62 A CB -0.262 18.732 19.000 -0.011 0.000 0.821 62 A HN 0.324 nan 8.150 nan 0.000 0.449 63 L N -0.069 121.133 121.223 -0.035 0.000 2.265 63 L HA -0.090 4.250 4.340 -0.000 0.000 0.215 63 L C 2.291 179.123 176.870 -0.063 0.000 1.117 63 L CA 1.290 56.094 54.840 -0.059 0.000 0.782 63 L CB -0.519 41.513 42.059 -0.046 0.000 0.914 63 L HN 0.278 nan 8.230 nan 0.000 0.441 64 V N -0.598 119.294 119.914 -0.036 0.000 2.326 64 V HA -0.136 3.984 4.120 -0.000 0.000 0.238 64 V C 2.025 178.108 176.094 -0.018 0.000 1.038 64 V CA 0.854 63.138 62.300 -0.026 0.000 1.032 64 V CB -0.210 31.606 31.823 -0.012 0.000 0.675 64 V HN 0.338 nan 8.190 nan 0.000 0.467 65 E N -0.216 119.978 120.200 -0.010 0.000 2.510 65 E HA -0.207 4.143 4.350 -0.000 0.000 0.202 65 E C 2.073 178.678 176.600 0.008 0.000 1.072 65 E CA 0.384 56.786 56.400 0.003 0.000 0.883 65 E CB 0.001 29.705 29.700 0.005 0.000 0.818 65 E HN 0.377 nan 8.360 nan 0.000 0.548 66 R N 0.688 121.175 120.500 -0.020 0.000 2.087 66 R HA 0.043 4.383 4.340 -0.000 0.000 0.213 66 R C 2.308 178.589 176.300 -0.030 0.000 1.137 66 R CA 0.091 56.167 56.100 -0.041 0.000 1.022 66 R CB 0.020 30.234 30.300 -0.143 0.000 0.920 66 R HN -0.061 nan 8.270 nan 0.000 0.451 67 R N 0.876 121.329 120.500 -0.078 0.000 2.185 67 R HA -0.164 4.176 4.340 -0.000 0.000 0.247 67 R C 1.882 178.236 176.300 0.089 0.000 1.159 67 R CA 1.567 57.655 56.100 -0.021 0.000 0.988 67 R CB -0.038 30.245 30.300 -0.028 0.000 0.871 67 R HN 0.267 nan 8.270 nan 0.000 0.458 68 R N -0.496 120.044 120.500 0.068 0.000 2.055 68 R HA 0.009 4.349 4.340 -0.000 0.000 0.228 68 R C 2.159 178.522 176.300 0.104 0.000 1.143 68 R CA 1.243 57.387 56.100 0.073 0.000 0.945 68 R CB -0.300 30.027 30.300 0.044 0.000 0.841 68 R HN 0.154 nan 8.270 nan 0.000 0.429 69 A N -0.046 122.845 122.820 0.119 0.000 2.248 69 A HA -0.076 4.244 4.320 -0.000 0.000 0.210 69 A C 1.264 178.964 177.584 0.193 0.000 1.174 69 A CA 0.719 52.831 52.037 0.125 0.000 0.750 69 A CB -0.352 18.714 19.000 0.111 0.000 0.780 69 A HN 0.238 nan 8.150 nan 0.000 0.478 70 F N -0.562 119.389 119.950 0.002 0.000 2.727 70 F HA 0.252 4.779 4.527 -0.000 0.000 0.302 70 F C 1.693 177.494 175.800 0.002 0.000 1.097 70 F CA 0.677 58.678 58.000 0.002 0.000 1.330 70 F CB 0.391 39.393 39.000 0.003 0.000 1.084 70 F HN 0.121 nan 8.300 nan 0.000 0.578 71 K N -1.202 119.271 120.400 0.122 0.000 2.440 71 K HA 0.184 4.504 4.320 -0.000 0.000 0.207 71 K C 1.751 178.366 176.600 0.025 0.000 1.112 71 K CA -0.104 56.218 56.287 0.058 0.000 1.036 71 K CB 0.646 33.188 32.500 0.070 0.000 0.935 71 K HN 0.066 nan 8.250 nan 0.000 0.564 72 R N 0.701 121.216 120.500 0.025 0.000 2.115 72 R HA -0.039 4.301 4.340 -0.000 0.000 0.226 72 R C 1.830 178.124 176.300 -0.009 0.000 1.100 72 R CA 1.723 57.830 56.100 0.011 0.000 0.980 72 R CB 0.035 30.345 30.300 0.017 0.000 0.875 72 R HN 0.054 nan 8.270 nan 0.000 0.445 73 S N -0.668 115.014 115.700 -0.031 0.000 2.568 73 S HA 0.045 4.515 4.470 -0.000 0.000 0.232 73 S C 1.454 176.013 174.600 -0.069 0.000 0.975 73 S CA -0.370 57.797 58.200 -0.055 0.000 0.949 73 S CB 0.849 64.001 63.200 -0.081 0.000 0.829 73 S HN 0.043 nan 8.310 nan 0.000 0.479 74 Q N 2.089 121.859 119.800 -0.050 0.000 2.389 74 Q HA 0.228 4.568 4.340 -0.000 0.000 0.204 74 Q C 1.659 177.643 176.000 -0.027 0.000 0.944 74 Q CA 1.266 57.042 55.803 -0.044 0.000 0.908 74 Q CB -0.208 28.521 28.738 -0.014 0.000 1.002 74 Q HN 0.607 nan 8.270 nan 0.000 0.493 75 K N -0.434 119.954 120.400 -0.020 0.000 2.116 75 K HA 0.029 4.349 4.320 -0.000 0.000 0.203 75 K C 0.661 177.250 176.600 -0.018 0.000 1.052 75 K CA 0.756 57.035 56.287 -0.014 0.000 0.952 75 K CB 0.283 32.778 32.500 -0.008 0.000 0.729 75 K HN -0.016 nan 8.250 nan 0.000 0.446 119 R N 1.653 121.941 120.500 -0.354 0.000 3.773 119 R HA -0.359 3.981 4.340 -0.000 0.000 0.455 119 R C 1.354 177.582 176.300 -0.120 0.000 0.245 119 R CA 2.676 58.599 56.100 -0.295 0.000 1.424 119 R CB -1.118 28.964 30.300 -0.364 0.000 0.912 119 R HN 0.577 nan 8.270 nan 0.000 0.591 120 E N 0.441 120.593 120.200 -0.080 0.000 2.333 120 E HA -0.214 4.136 4.350 -0.000 0.000 0.200 120 E C 1.681 178.257 176.600 -0.039 0.000 1.010 120 E CA 1.628 58.005 56.400 -0.038 0.000 0.841 120 E CB 0.026 29.711 29.700 -0.025 0.000 0.757 120 E HN 0.370 nan 8.360 nan 0.000 0.508 121 K N -0.017 120.347 120.400 -0.059 0.000 2.137 121 K HA -0.094 4.226 4.320 -0.000 0.000 0.202 121 K C 1.970 178.547 176.600 -0.039 0.000 1.052 121 K CA 0.828 57.087 56.287 -0.047 0.000 0.961 121 K CB 0.081 32.547 32.500 -0.056 0.000 0.741 121 K HN 0.066 nan 8.250 nan 0.000 0.452 122 E N 0.924 121.095 120.200 -0.049 0.000 2.347 122 E HA -0.103 4.247 4.350 -0.000 0.000 0.196 122 E C 1.795 178.388 176.600 -0.012 0.000 1.008 122 E CA 0.247 56.628 56.400 -0.032 0.000 0.852 122 E CB 0.148 29.825 29.700 -0.039 0.000 0.783 122 E HN 0.212 nan 8.360 nan 0.000 0.505 123 L N 0.594 121.811 121.223 -0.009 0.000 2.017 123 L HA -0.183 4.157 4.340 -0.000 0.000 0.208 123 L C 2.669 179.542 176.870 0.006 0.000 1.073 123 L CA 1.538 56.382 54.840 0.007 0.000 0.745 123 L CB -0.436 41.630 42.059 0.012 0.000 0.894 123 L HN 0.236 nan 8.230 nan 0.000 0.432 124 E N 0.094 120.293 120.200 -0.001 0.000 2.107 124 E HA -0.192 4.158 4.350 -0.000 0.000 0.191 124 E C 2.295 178.893 176.600 -0.002 0.000 0.982 124 E CA 1.277 57.676 56.400 -0.000 0.000 0.809 124 E CB 0.128 29.826 29.700 -0.004 0.000 0.756 124 E HN 0.486 nan 8.360 nan 0.000 0.459 125 S N 0.324 116.021 115.700 -0.006 0.000 2.399 125 S HA -0.133 4.337 4.470 -0.000 0.000 0.231 125 S C 2.009 176.607 174.600 -0.004 0.000 1.022 125 S CA 0.842 59.038 58.200 -0.006 0.000 0.983 125 S CB -0.312 62.882 63.200 -0.011 0.000 0.803 125 S HN 0.310 nan 8.310 nan 0.000 0.480 126 I N 1.432 122.001 120.570 -0.000 0.000 2.480 126 I HA -0.059 4.111 4.170 -0.000 0.000 0.251 126 I C 1.959 178.077 176.117 0.001 0.000 1.124 126 I CA 0.946 62.247 61.300 0.002 0.000 1.444 126 I CB -0.281 37.725 38.000 0.010 0.000 1.098 126 I HN 0.186 nan 8.210 nan 0.000 0.428 127 D N 0.528 120.931 120.400 0.005 0.000 2.158 127 D HA -0.170 4.470 4.640 -0.000 0.000 0.197 127 D C 2.236 178.536 176.300 -0.001 0.000 0.995 127 D CA 1.138 55.141 54.000 0.005 0.000 0.846 127 D CB -0.126 40.678 40.800 0.008 0.000 0.941 127 D HN 0.113 nan 8.370 nan 0.000 0.456 128 V N 0.641 120.554 119.914 -0.002 0.000 2.244 128 V HA -0.202 3.918 4.120 -0.000 0.000 0.244 128 V C 2.411 178.499 176.094 -0.011 0.000 1.042 128 V CA 1.088 63.386 62.300 -0.004 0.000 1.006 128 V CB -0.537 31.284 31.823 -0.002 0.000 0.641 128 V HN 0.184 nan 8.190 nan 0.000 0.446 129 L N -0.599 120.615 121.223 -0.014 0.000 2.351 129 L HA -0.176 4.164 4.340 -0.000 0.000 0.220 129 L C 1.872 178.718 176.870 -0.040 0.000 1.127 129 L CA 1.724 56.548 54.840 -0.027 0.000 0.786 129 L CB -0.575 41.469 42.059 -0.024 0.000 0.914 129 L HN 0.220 nan 8.230 nan 0.000 0.443 130 L N -1.037 120.169 121.223 -0.028 0.000 2.051 130 L HA -0.070 4.270 4.340 -0.000 0.000 0.202 130 L C 1.821 178.672 176.870 -0.032 0.000 1.097 130 L CA 0.754 55.575 54.840 -0.032 0.000 0.762 130 L CB -0.537 41.513 42.059 -0.015 0.000 0.913 130 L HN 0.110 nan 8.230 nan 0.000 0.447 131 E N 0.323 120.514 120.200 -0.015 0.000 2.453 131 E HA -0.198 4.152 4.350 -0.000 0.000 0.207 131 E C 1.074 177.672 176.600 -0.004 0.000 1.212 131 E CA 0.303 56.699 56.400 -0.006 0.000 0.959 131 E CB -0.034 29.668 29.700 0.003 0.000 0.957 131 E HN 0.543 nan 8.360 nan 0.000 0.540 132 Q N -1.554 118.231 119.800 -0.024 0.000 2.279 132 Q HA 0.020 4.360 4.340 -0.000 0.000 0.261 132 Q C 1.324 177.267 176.000 -0.095 0.000 0.796 132 Q CA 0.939 56.730 55.803 -0.020 0.000 0.971 132 Q CB 1.130 29.861 28.738 -0.012 0.000 1.179 132 Q HN 0.297 nan 8.270 nan 0.000 0.505 133 T N -2.316 112.135 114.554 -0.171 0.000 3.209 133 T HA 0.279 4.629 4.350 -0.000 0.000 0.295 133 T C 0.426 174.962 174.700 -0.273 0.000 0.977 133 T CA -0.205 61.672 62.100 -0.372 0.000 0.922 133 T CB 0.663 69.305 68.868 -0.376 0.000 1.152 133 T HN -0.160 nan 8.240 nan 0.000 0.527 134 T N 0.279 114.749 114.554 -0.141 0.000 2.870 134 T HA 0.622 4.972 4.350 -0.000 0.000 0.277 134 T C 1.412 176.086 174.700 -0.043 0.000 1.000 134 T CA -0.192 61.858 62.100 -0.083 0.000 0.982 134 T CB 1.351 70.189 68.868 -0.050 0.000 1.249 134 T HN 0.158 nan 8.240 nan 0.000 0.589 135 G N -1.199 107.590 108.800 -0.020 0.000 2.880 135 G HA2 0.366 4.326 3.960 -0.000 0.000 0.209 135 G HA3 0.366 4.326 3.960 -0.000 0.000 0.209 135 G C 1.289 176.191 174.900 0.005 0.000 1.157 135 G CA 0.551 45.652 45.100 0.002 0.000 0.779 135 G HN 1.219 nan 8.290 nan 0.000 0.539 136 G N 1.437 110.235 108.800 -0.002 0.000 2.623 136 G HA2 -0.433 3.527 3.960 -0.000 0.000 0.241 136 G HA3 -0.433 3.527 3.960 -0.000 0.000 0.241 136 G C 1.173 176.075 174.900 0.004 0.000 1.114 136 G CA 0.940 46.041 45.100 0.002 0.000 0.682 136 G HN 0.867 nan 8.290 nan 0.000 0.524 137 N N 0.551 119.255 118.700 0.006 0.000 2.362 137 N HA 0.086 4.826 4.740 -0.000 0.000 0.204 137 N C 0.674 176.185 175.510 0.003 0.000 1.166 137 N CA 0.226 53.279 53.050 0.006 0.000 0.831 137 N CB 0.029 38.520 38.487 0.008 0.000 1.008 137 N HN 0.355 nan 8.380 nan 0.000 0.472 138 N N 2.183 120.883 118.700 0.001 0.000 2.920 138 N HA 0.013 4.753 4.740 -0.000 0.000 0.310 138 N C 0.716 176.224 175.510 -0.002 0.000 1.384 138 N CA -0.178 52.871 53.050 -0.002 0.000 1.083 138 N CB 0.477 38.961 38.487 -0.005 0.000 1.389 138 N HN 0.306 nan 8.380 nan 0.000 0.521 139 K N -0.664 119.736 120.400 -0.001 0.000 2.366 139 K HA -0.157 4.163 4.320 -0.000 0.000 0.202 139 K C 0.806 177.405 176.600 -0.002 0.000 1.045 139 K CA 1.495 57.782 56.287 0.001 0.000 0.934 139 K CB 0.129 32.629 32.500 0.001 0.000 0.746 139 K HN 0.047 nan 8.250 nan 0.000 0.470 140 D N 0.463 120.858 120.400 -0.008 0.000 2.084 140 D HA -0.098 4.542 4.640 -0.000 0.000 0.196 140 D C 1.704 177.996 176.300 -0.012 0.000 0.985 140 D CA 1.023 55.013 54.000 -0.016 0.000 0.826 140 D CB -0.371 40.416 40.800 -0.020 0.000 0.978 140 D HN 0.185 nan 8.370 nan 0.000 0.456 141 L N 1.174 122.393 121.223 -0.007 0.000 2.079 141 L HA -0.155 4.185 4.340 -0.000 0.000 0.210 141 L C 1.921 178.798 176.870 0.011 0.000 1.081 141 L CA 1.712 56.552 54.840 -0.001 0.000 0.752 141 L CB -0.256 41.800 42.059 -0.005 0.000 0.896 141 L HN -0.087 nan 8.230 nan 0.000 0.433 142 K N -0.528 119.878 120.400 0.010 0.000 2.001 142 K HA -0.208 4.112 4.320 -0.000 0.000 0.214 142 K C 1.912 178.533 176.600 0.036 0.000 1.050 142 K CA 1.864 58.163 56.287 0.021 0.000 0.934 142 K CB -0.359 32.152 32.500 0.018 0.000 0.718 142 K HN 0.435 nan 8.250 nan 0.000 0.443 143 N N 0.111 118.828 118.700 0.028 0.000 2.289 143 N HA -0.108 4.632 4.740 -0.000 0.000 0.184 143 N C 1.592 177.132 175.510 0.050 0.000 1.016 143 N CA 1.361 54.434 53.050 0.038 0.000 0.872 143 N CB -0.188 38.304 38.487 0.009 0.000 0.973 143 N HN 0.229 nan 8.380 nan 0.000 0.433 144 T N 0.856 115.425 114.554 0.025 0.000 3.023 144 T HA 0.083 4.433 4.350 -0.000 0.000 0.266 144 T C 1.848 176.610 174.700 0.104 0.000 1.093 144 T CA 0.515 62.633 62.100 0.030 0.000 1.129 144 T CB 0.138 69.002 68.868 -0.006 0.000 0.899 144 T HN 0.086 nan 8.240 nan 0.000 0.491 145 M N 1.074 120.725 119.600 0.084 0.000 2.334 145 M HA 0.149 4.629 4.480 -0.000 0.000 0.266 145 M C 2.193 178.564 176.300 0.119 0.000 1.082 145 M CA 1.033 56.387 55.300 0.091 0.000 1.141 145 M CB -0.939 31.694 32.600 0.054 0.000 1.380 145 M HN 0.283 nan 8.290 nan 0.000 0.440 146 Q N -1.142 118.733 119.800 0.126 0.000 2.016 146 Q HA -0.196 4.144 4.340 -0.000 0.000 0.200 146 Q C 2.097 178.226 176.000 0.215 0.000 0.978 146 Q CA 1.713 57.602 55.803 0.142 0.000 0.833 146 Q CB -0.492 28.322 28.738 0.128 0.000 0.895 146 Q HN 0.522 nan 8.270 nan 0.000 0.427 147 Y N 1.482 121.832 120.300 0.083 0.000 2.053 147 Y HA -0.288 4.262 4.550 0.000 0.000 0.277 147 Y C 2.073 178.052 175.900 0.131 0.000 1.159 147 Y CA 1.552 59.684 58.100 0.054 0.000 1.125 147 Y CB -0.371 38.012 38.460 -0.128 0.000 0.969 147 Y HN 0.037 nan 8.280 nan 0.000 0.492 148 L N -0.680 120.766 121.223 0.371 0.000 2.081 148 L HA -0.269 4.071 4.340 -0.000 0.000 0.212 148 L C 2.400 179.366 176.870 0.161 0.000 1.080 148 L CA 2.174 57.167 54.840 0.255 0.000 0.754 148 L CB -0.533 41.651 42.059 0.207 0.000 0.893 148 L HN 0.349 nan 8.230 nan 0.000 0.433 149 T N -1.357 113.287 114.554 0.150 0.000 3.100 149 T HA -0.031 4.319 4.350 -0.000 0.000 0.253 149 T C 1.531 176.311 174.700 0.134 0.000 1.118 149 T CA 0.462 62.634 62.100 0.121 0.000 1.058 149 T CB -0.039 68.881 68.868 0.087 0.000 0.953 149 T HN 0.320 nan 8.240 nan 0.000 0.515 150 N N -0.242 118.560 118.700 0.170 0.000 2.436 150 N HA 0.114 4.854 4.740 -0.000 0.000 0.178 150 N C 0.601 176.092 175.510 -0.032 0.000 1.026 150 N CA 0.709 53.827 53.050 0.114 0.000 0.880 150 N CB 0.121 38.704 38.487 0.161 0.000 1.061 150 N HN 0.348 nan 8.380 nan 0.000 0.434 151 F N 1.815 121.631 119.950 -0.224 0.000 2.765 151 F HA 0.231 4.758 4.527 -0.000 0.000 0.302 151 F C 1.173 176.888 175.800 -0.143 0.000 1.111 151 F CA -0.561 57.280 58.000 -0.264 0.000 1.359 151 F CB -0.548 38.140 39.000 -0.521 0.000 1.097 151 F HN -0.220 nan 8.300 nan 0.000 0.577 152 S N 0.451 116.218 115.700 0.112 0.000 2.572 152 S HA 0.090 4.560 4.470 -0.000 0.000 0.267 152 S C 1.201 175.844 174.600 0.072 0.000 1.361 152 S CA -0.517 57.763 58.200 0.134 0.000 1.009 152 S CB 1.187 64.483 63.200 0.161 0.000 0.888 152 S HN 0.445 nan 8.310 nan 0.000 0.553 153 R N -0.548 120.015 120.500 0.104 0.000 2.509 153 R HA 0.349 4.689 4.340 -0.000 0.000 0.297 153 R C -1.272 174.627 176.300 -0.669 0.000 0.951 153 R CA 0.038 55.987 56.100 -0.252 0.000 1.103 153 R CB 0.334 30.469 30.300 -0.274 0.000 1.283 153 R HN 0.630 nan 8.270 nan 0.000 0.534 154 F N -1.610 118.375 119.950 0.059 0.000 2.631 154 F HA 0.411 4.938 4.527 -0.000 0.000 0.308 154 F C 0.656 176.488 175.800 0.053 0.000 1.097 154 F CA -1.008 57.023 58.000 0.052 0.000 0.952 154 F CB 1.425 40.443 39.000 0.030 0.000 1.307 154 F HN -0.327 nan 8.300 nan 0.000 0.450 155 R N -0.097 120.526 120.500 0.205 0.000 2.446 155 R HA 0.221 4.561 4.340 -0.000 0.000 0.254 155 R C -0.956 175.399 176.300 0.092 0.000 0.918 155 R CA 0.156 56.324 56.100 0.114 0.000 1.069 155 R CB 0.440 30.771 30.300 0.051 0.000 1.194 155 R HN 0.614 nan 8.270 nan 0.000 0.534 156 D N 0.597 121.068 120.400 0.117 0.000 2.278 156 D HA 0.026 4.666 4.640 -0.000 0.000 0.245 156 D C -0.029 176.304 176.300 0.054 0.000 1.052 156 D CA -0.180 53.864 54.000 0.074 0.000 0.834 156 D CB 2.376 43.218 40.800 0.070 0.000 1.194 156 D HN -0.028 nan 8.370 nan 0.000 0.481 157 Q N 1.873 121.690 119.800 0.028 0.000 2.439 157 Q HA -0.130 4.210 4.340 -0.000 0.000 0.211 157 Q C 0.997 176.995 176.000 -0.003 0.000 0.978 157 Q CA 1.511 57.317 55.803 0.006 0.000 0.897 157 Q CB 0.249 28.990 28.738 0.004 0.000 0.956 157 Q HN 0.519 nan 8.270 nan 0.000 0.483 158 E N -1.215 118.992 120.200 0.012 0.000 2.042 158 E HA -0.098 4.252 4.350 -0.000 0.000 0.189 158 E C 1.909 178.514 176.600 0.009 0.000 0.974 158 E CA 1.479 57.885 56.400 0.010 0.000 0.806 158 E CB -0.057 29.656 29.700 0.021 0.000 0.769 158 E HN 0.585 nan 8.360 nan 0.000 0.451 159 T N 0.345 114.926 114.554 0.044 0.000 2.622 159 T HA -0.173 4.177 4.350 -0.000 0.000 0.266 159 T C 2.175 176.836 174.700 -0.065 0.000 1.047 159 T CA 1.493 63.643 62.100 0.083 0.000 1.159 159 T CB -0.939 68.078 68.868 0.247 0.000 0.863 159 T HN -0.037 nan 8.240 nan 0.000 0.422 160 V N 2.054 121.882 119.914 -0.144 0.000 2.688 160 V HA -0.053 4.067 4.120 -0.000 0.000 0.256 160 V C 2.937 178.895 176.094 -0.226 0.000 1.084 160 V CA 1.662 63.754 62.300 -0.347 0.000 1.103 160 V CB -1.597 30.099 31.823 -0.212 0.000 0.688 160 V HN 0.746 nan 8.190 nan 0.000 0.480 161 G N -0.436 108.293 108.800 -0.119 0.000 2.395 161 G HA2 -0.065 3.895 3.960 -0.000 0.000 0.214 161 G HA3 -0.065 3.895 3.960 -0.000 0.000 0.214 161 G C 1.750 176.604 174.900 -0.078 0.000 1.177 161 G CA 0.798 45.849 45.100 -0.082 0.000 0.794 161 G HN 0.584 nan 8.290 nan 0.000 0.532 162 A N 0.386 123.168 122.820 -0.063 0.000 1.898 162 A HA 0.086 4.406 4.320 -0.000 0.000 0.216 162 A C 2.590 180.137 177.584 -0.061 0.000 1.181 162 A CA 1.793 53.806 52.037 -0.040 0.000 0.620 162 A CB -0.638 18.359 19.000 -0.005 0.000 0.819 162 A HN 0.259 nan 8.150 nan 0.000 0.442 163 V N 0.474 120.312 119.914 -0.127 0.000 2.282 163 V HA -0.322 3.798 4.120 -0.000 0.000 0.249 163 V C 2.411 178.426 176.094 -0.133 0.000 1.057 163 V CA 2.236 64.434 62.300 -0.170 0.000 1.032 163 V CB -0.821 30.712 31.823 -0.485 0.000 0.645 163 V HN 0.584 nan 8.190 nan 0.000 0.447 164 I N -0.674 119.809 120.570 -0.145 0.000 2.252 164 I HA -0.239 3.931 4.170 -0.000 0.000 0.245 164 I C 2.765 178.845 176.117 -0.062 0.000 1.102 164 I CA 1.376 62.616 61.300 -0.101 0.000 1.385 164 I CB -0.504 37.437 38.000 -0.099 0.000 1.064 164 I HN 0.373 nan 8.210 nan 0.000 0.414 165 Q N 0.404 120.172 119.800 -0.053 0.000 2.045 165 Q HA -0.277 4.063 4.340 -0.000 0.000 0.206 165 Q C 2.313 178.298 176.000 -0.025 0.000 0.991 165 Q CA 1.843 57.627 55.803 -0.032 0.000 0.851 165 Q CB -0.424 28.299 28.738 -0.025 0.000 0.911 165 Q HN 0.363 nan 8.270 nan 0.000 0.418 166 L N 0.942 122.150 121.223 -0.025 0.000 1.944 166 L HA -0.228 4.112 4.340 -0.000 0.000 0.218 166 L C 2.151 179.012 176.870 -0.015 0.000 1.075 166 L CA 1.803 56.635 54.840 -0.014 0.000 0.767 166 L CB -0.842 41.212 42.059 -0.008 0.000 0.890 166 L HN 0.219 nan 8.230 nan 0.000 0.434 167 L N -0.619 120.590 121.223 -0.023 0.000 2.127 167 L HA -0.247 4.093 4.340 -0.000 0.000 0.211 167 L C 2.432 179.290 176.870 -0.020 0.000 1.089 167 L CA 1.411 56.237 54.840 -0.022 0.000 0.757 167 L CB -0.710 41.328 42.059 -0.035 0.000 0.899 167 L HN 0.328 nan 8.230 nan 0.000 0.434 168 K N -0.019 120.367 120.400 -0.023 0.000 2.574 168 K HA -0.060 4.260 4.320 -0.000 0.000 0.193 168 K C 1.995 178.590 176.600 -0.007 0.000 1.035 168 K CA 1.124 57.401 56.287 -0.017 0.000 0.982 168 K CB -0.015 32.472 32.500 -0.021 0.000 0.795 168 K HN 0.403 nan 8.250 nan 0.000 0.491 169 S N -0.422 115.275 115.700 -0.005 0.000 2.558 169 S HA -0.049 4.421 4.470 -0.000 0.000 0.217 169 S C 1.753 176.356 174.600 0.005 0.000 0.975 169 S CA 0.641 58.841 58.200 0.000 0.000 0.912 169 S CB -0.157 63.043 63.200 -0.000 0.000 0.776 169 S HN 0.212 nan 8.310 nan 0.000 0.526 170 T N -0.969 113.589 114.554 0.005 0.000 2.951 170 T HA 0.340 4.690 4.350 -0.000 0.000 0.268 170 T C 1.867 176.578 174.700 0.018 0.000 1.073 170 T CA 0.759 62.866 62.100 0.011 0.000 1.134 170 T CB -0.885 67.990 68.868 0.011 0.000 0.884 170 T HN 1.014 nan 8.240 nan 0.000 0.479 171 G N 1.244 110.055 108.800 0.019 0.000 2.179 171 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.260 171 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.260 171 G C 0.095 175.022 174.900 0.045 0.000 0.977 171 G CA 0.160 45.278 45.100 0.029 0.000 0.641 171 G HN 0.582 nan 8.290 nan 0.000 0.533 172 L N 0.253 121.501 121.223 0.042 0.000 2.482 172 L HA 0.344 4.684 4.340 -0.000 0.000 0.273 172 L C 1.318 178.244 176.870 0.094 0.000 1.228 172 L CA -0.592 54.288 54.840 0.066 0.000 0.827 172 L CB 0.344 42.430 42.059 0.044 0.000 1.099 172 L HN 0.412 nan 8.230 nan 0.000 0.494 173 H N 2.813 121.911 119.070 0.047 0.000 2.707 173 H HA 0.097 4.653 4.556 -0.000 0.000 0.359 173 H C -1.947 173.427 175.328 0.077 0.000 1.113 173 H CA -1.256 54.834 56.048 0.070 0.000 1.422 173 H CB 1.117 30.936 29.762 0.094 0.000 1.443 173 H HN 0.218 nan 8.280 nan 0.000 0.591 174 P HA -0.191 nan 4.420 nan 0.000 0.217 174 P C 1.010 178.150 177.300 -0.266 0.000 1.148 174 P CA 1.214 64.072 63.100 -0.404 0.000 0.828 174 P CB -0.054 31.442 31.700 -0.340 0.000 0.783 175 F N 0.397 120.056 119.950 -0.484 0.000 2.325 175 F HA -0.073 4.454 4.527 0.000 0.000 0.299 175 F C 1.789 177.600 175.800 0.018 0.000 1.090 175 F CA 1.279 59.245 58.000 -0.058 0.000 1.392 175 F CB -0.325 38.782 39.000 0.179 0.000 1.053 175 F HN -0.060 nan 8.300 nan 0.000 0.521 176 E N -0.426 119.750 120.200 -0.039 0.000 2.033 176 E HA -0.104 4.246 4.350 -0.000 0.000 0.189 176 E C 2.135 178.651 176.600 -0.140 0.000 0.979 176 E CA 1.293 57.629 56.400 -0.107 0.000 0.802 176 E CB -0.432 29.293 29.700 0.041 0.000 0.763 176 E HN 0.149 nan 8.360 nan 0.000 0.449 177 V N 1.430 121.288 119.914 -0.093 0.000 2.909 177 V HA -0.289 3.831 4.120 -0.000 0.000 0.265 177 V C 1.893 177.924 176.094 -0.105 0.000 1.128 177 V CA 1.746 63.996 62.300 -0.084 0.000 1.149 177 V CB -0.901 30.878 31.823 -0.074 0.000 0.725 177 V HN 0.322 nan 8.190 nan 0.000 0.511 178 A N -1.264 121.461 122.820 -0.159 0.000 1.909 178 A HA 0.002 4.322 4.320 -0.000 0.000 0.209 178 A C 2.143 179.622 177.584 -0.173 0.000 1.247 178 A CA 0.326 52.272 52.037 -0.151 0.000 0.660 178 A CB -0.304 18.601 19.000 -0.158 0.000 0.910 178 A HN 0.390 nan 8.150 nan 0.000 0.465 179 Q N 0.295 119.910 119.800 -0.308 0.000 2.197 179 Q HA -0.132 4.208 4.340 -0.000 0.000 0.207 179 Q C 2.027 177.954 176.000 -0.121 0.000 0.984 179 Q CA 1.248 56.892 55.803 -0.265 0.000 0.869 179 Q CB -0.546 27.955 28.738 -0.395 0.000 0.906 179 Q HN 0.704 nan 8.270 nan 0.000 0.426 180 L N -0.910 120.256 121.223 -0.096 0.000 2.156 180 L HA -0.070 4.270 4.340 -0.000 0.000 0.208 180 L C 2.213 179.087 176.870 0.006 0.000 1.095 180 L CA 1.098 55.916 54.840 -0.037 0.000 0.770 180 L CB -0.612 41.428 42.059 -0.030 0.000 0.914 180 L HN 0.246 nan 8.230 nan 0.000 0.439 181 G N -0.819 107.983 108.800 0.003 0.000 2.464 181 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.217 181 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.217 181 G C 1.496 176.484 174.900 0.146 0.000 1.138 181 G CA 0.800 45.943 45.100 0.071 0.000 0.793 181 G HN 0.479 nan 8.290 nan 0.000 0.539 182 S N -0.649 115.095 115.700 0.074 0.000 2.539 182 S HA 0.440 4.910 4.470 -0.000 0.000 0.221 182 S C 0.347 174.984 174.600 0.062 0.000 0.987 182 S CA -0.411 57.844 58.200 0.092 0.000 0.929 182 S CB 0.251 63.496 63.200 0.077 0.000 0.832 182 S HN 0.103 nan 8.310 nan 0.000 0.492 183 L N 2.342 123.585 121.223 0.034 0.000 2.319 183 L HA 0.666 5.006 4.340 -0.000 0.000 0.281 183 L C 0.001 176.876 176.870 0.010 0.000 1.005 183 L CA -0.929 53.922 54.840 0.019 0.000 0.828 183 L CB 1.564 43.623 42.059 0.001 0.000 1.227 183 L HN 0.160 nan 8.230 nan 0.000 0.415 184 A N 2.871 125.689 122.820 -0.004 0.000 2.522 184 A HA 0.384 4.704 4.320 -0.000 0.000 0.256 184 A C -0.270 177.305 177.584 -0.014 0.000 1.086 184 A CA 0.074 52.098 52.037 -0.021 0.000 0.763 184 A CB -0.183 18.788 19.000 -0.047 0.000 1.024 184 A HN 0.776 nan 8.150 nan 0.000 0.502 185 C N 2.454 121.747 119.300 -0.011 0.000 2.535 185 C HA 0.484 4.944 4.460 -0.000 0.000 0.319 185 C C 0.620 175.605 174.990 -0.009 0.000 1.171 185 C CA -0.689 58.324 59.018 -0.008 0.000 1.394 185 C CB 1.620 29.358 27.740 -0.003 0.000 1.990 185 C HN 0.966 nan 8.230 nan 0.000 0.466 186 D N 0.608 121.002 120.400 -0.010 0.000 2.394 186 D HA 0.070 4.710 4.640 -0.000 0.000 0.226 186 D C 0.535 176.831 176.300 -0.006 0.000 0.990 186 D CA 0.961 54.954 54.000 -0.010 0.000 0.902 186 D CB 0.432 41.224 40.800 -0.014 0.000 1.038 186 D HN 0.555 nan 8.370 nan 0.000 0.499 187 T N 0.009 114.561 114.554 -0.004 0.000 2.940 187 T HA 0.521 4.871 4.350 -0.000 0.000 0.288 187 T C 1.035 175.736 174.700 0.001 0.000 1.033 187 T CA -0.522 61.577 62.100 -0.001 0.000 1.033 187 T CB 2.316 71.183 68.868 -0.001 0.000 1.079 187 T HN -0.077 nan 8.240 nan 0.000 0.496 188 A N 0.483 123.304 122.820 0.002 0.000 2.121 188 A HA -0.059 4.261 4.320 -0.000 0.000 0.218 188 A C 1.904 179.491 177.584 0.005 0.000 1.154 188 A CA 1.195 53.234 52.037 0.004 0.000 0.679 188 A CB -0.449 18.554 19.000 0.005 0.000 0.795 188 A HN 0.849 nan 8.150 nan 0.000 0.458 189 D N -0.410 119.992 120.400 0.004 0.000 2.120 189 D HA -0.130 4.510 4.640 -0.000 0.000 0.202 189 D C 1.881 178.184 176.300 0.005 0.000 0.972 189 D CA 1.256 55.259 54.000 0.005 0.000 0.837 189 D CB -0.116 40.686 40.800 0.004 0.000 0.989 189 D HN 0.622 nan 8.370 nan 0.000 0.469 190 E N 0.045 120.247 120.200 0.003 0.000 2.160 190 E HA -0.168 4.182 4.350 -0.000 0.000 0.195 190 E C 1.741 178.344 176.600 0.004 0.000 0.991 190 E CA 1.101 57.503 56.400 0.003 0.000 0.810 190 E CB 0.051 29.751 29.700 -0.000 0.000 0.742 190 E HN 0.232 nan 8.360 nan 0.000 0.466 191 A N 1.649 124.471 122.820 0.003 0.000 1.833 191 A HA -0.108 4.212 4.320 -0.000 0.000 0.215 191 A C 1.821 179.409 177.584 0.006 0.000 1.275 191 A CA 1.277 53.315 52.037 0.002 0.000 0.602 191 A CB -0.435 18.566 19.000 0.002 0.000 0.929 191 A HN 0.108 nan 8.150 nan 0.000 0.462 192 K N -0.081 120.324 120.400 0.009 0.000 2.588 192 K HA -0.126 4.194 4.320 -0.000 0.000 0.196 192 K C 1.315 177.925 176.600 0.016 0.000 1.044 192 K CA 1.481 57.776 56.287 0.013 0.000 0.934 192 K CB -0.501 32.006 32.500 0.013 0.000 0.773 192 K HN 0.492 nan 8.250 nan 0.000 0.489 193 T N 0.608 115.170 114.554 0.014 0.000 3.038 193 T HA 0.174 4.524 4.350 -0.000 0.000 0.244 193 T C 1.583 176.295 174.700 0.020 0.000 1.016 193 T CA -0.013 62.097 62.100 0.016 0.000 1.098 193 T CB 0.305 69.181 68.868 0.013 0.000 0.954 193 T HN 0.081 nan 8.240 nan 0.000 0.469 194 L N 0.681 121.914 121.223 0.017 0.000 2.558 194 L HA 0.412 4.752 4.340 -0.000 0.000 0.225 194 L C 0.287 177.170 176.870 0.022 0.000 1.128 194 L CA 0.712 55.564 54.840 0.019 0.000 0.868 194 L CB 0.165 42.232 42.059 0.012 0.000 1.006 194 L HN 0.199 nan 8.230 nan 0.000 0.454 195 I N 0.592 121.174 120.570 0.020 0.000 2.948 195 I HA 0.144 4.314 4.170 -0.000 0.000 0.308 195 I C -1.582 174.560 176.117 0.041 0.000 1.478 195 I CA -0.923 60.393 61.300 0.026 0.000 0.843 195 I CB 1.104 39.100 38.000 -0.006 0.000 2.100 195 I HN -0.149 nan 8.210 nan 0.000 0.625 196 P HA -0.184 nan 4.420 nan 0.000 0.224 196 P C 1.297 178.627 177.300 0.049 0.000 1.142 196 P CA 1.226 64.352 63.100 0.043 0.000 0.778 196 P CB 0.064 31.789 31.700 0.041 0.000 0.764 197 S N -1.801 113.941 115.700 0.069 0.000 2.561 197 S HA 0.016 4.486 4.470 -0.000 0.000 0.225 197 S C 1.774 176.410 174.600 0.061 0.000 0.977 197 S CA 0.161 58.405 58.200 0.073 0.000 0.926 197 S CB -1.108 62.166 63.200 0.122 0.000 0.769 197 S HN 0.108 nan 8.310 nan 0.000 0.533 198 L N 0.892 122.145 121.223 0.050 0.000 2.046 198 L HA 0.045 4.385 4.340 -0.000 0.000 0.203 198 L C 2.109 178.997 176.870 0.031 0.000 1.111 198 L CA 0.642 55.505 54.840 0.039 0.000 0.769 198 L CB -1.074 41.003 42.059 0.029 0.000 0.914 198 L HN 0.185 nan 8.230 nan 0.000 0.448 199 N N 0.137 118.852 118.700 0.025 0.000 2.775 199 N HA -0.333 4.407 4.740 -0.000 0.000 0.161 199 N C 0.989 176.510 175.510 0.018 0.000 0.174 199 N CA 2.681 55.743 53.050 0.020 0.000 2.080 199 N CB -1.102 37.397 38.487 0.020 0.000 1.102 199 N HN 0.469 nan 8.380 nan 0.000 0.476 200 N N 0.551 119.262 118.700 0.019 0.000 2.184 200 N HA 0.105 4.845 4.740 -0.000 0.000 0.206 200 N C 0.493 176.014 175.510 0.018 0.000 1.151 200 N CA 0.031 53.091 53.050 0.017 0.000 0.878 200 N CB 0.596 39.092 38.487 0.015 0.000 1.014 200 N HN 0.432 nan 8.380 nan 0.000 0.512 201 K N 0.655 121.069 120.400 0.022 0.000 2.444 201 K HA 0.280 4.600 4.320 -0.000 0.000 0.193 201 K C 0.114 176.727 176.600 0.022 0.000 1.024 201 K CA 0.361 56.663 56.287 0.025 0.000 1.077 201 K CB 1.210 33.730 32.500 0.034 0.000 0.833 201 K HN 0.101 nan 8.250 nan 0.000 0.517 202 I N 0.795 121.377 120.570 0.018 0.000 2.744 202 I HA -0.047 4.123 4.170 -0.000 0.000 0.285 202 I C -0.839 175.285 176.117 0.013 0.000 1.530 202 I CA -0.522 60.788 61.300 0.016 0.000 1.064 202 I CB 1.778 39.787 38.000 0.016 0.000 1.429 202 I HN 0.047 nan 8.210 nan 0.000 0.425 203 S N 4.526 120.232 115.700 0.011 0.000 2.559 203 S HA 0.035 4.505 4.470 -0.000 0.000 0.282 203 S C 0.736 175.341 174.600 0.009 0.000 1.336 203 S CA 0.006 58.212 58.200 0.009 0.000 1.037 203 S CB 0.774 63.979 63.200 0.008 0.000 0.853 203 S HN 0.640 nan 8.310 nan 0.000 0.523 204 D N 1.444 121.849 120.400 0.008 0.000 2.178 204 D HA -0.113 4.527 4.640 -0.000 0.000 0.201 204 D C 1.238 177.542 176.300 0.006 0.000 0.980 204 D CA 1.220 55.224 54.000 0.007 0.000 0.842 204 D CB -0.300 40.504 40.800 0.006 0.000 0.948 204 D HN 0.642 nan 8.370 nan 0.000 0.472 205 D N 0.987 121.391 120.400 0.006 0.000 2.084 205 D HA -0.121 4.519 4.640 -0.000 0.000 0.196 205 D C 1.996 178.300 176.300 0.006 0.000 0.985 205 D CA 0.702 54.705 54.000 0.005 0.000 0.826 205 D CB 0.027 40.830 40.800 0.005 0.000 0.978 205 D HN 0.137 nan 8.370 nan 0.000 0.456 206 E N 0.848 121.052 120.200 0.007 0.000 2.035 206 E HA -0.202 4.148 4.350 -0.000 0.000 0.204 206 E C 2.254 178.858 176.600 0.008 0.000 1.025 206 E CA 0.621 57.025 56.400 0.007 0.000 0.835 206 E CB -0.639 29.066 29.700 0.008 0.000 0.764 206 E HN 0.177 nan 8.360 nan 0.000 0.457 207 L N 1.406 122.633 121.223 0.008 0.000 2.261 207 L HA -0.174 4.166 4.340 -0.000 0.000 0.216 207 L C 1.994 178.868 176.870 0.007 0.000 1.114 207 L CA 1.886 56.731 54.840 0.008 0.000 0.777 207 L CB -0.316 41.748 42.059 0.008 0.000 0.910 207 L HN 0.054 nan 8.230 nan 0.000 0.440 208 E N -0.908 119.296 120.200 0.006 0.000 2.170 208 E HA -0.091 4.259 4.350 -0.000 0.000 0.191 208 E C 2.265 178.868 176.600 0.006 0.000 0.981 208 E CA 0.525 56.928 56.400 0.005 0.000 0.830 208 E CB 0.044 29.747 29.700 0.004 0.000 0.775 208 E HN 0.448 nan 8.360 nan 0.000 0.470 209 R N 0.157 120.661 120.500 0.006 0.000 2.062 209 R HA -0.070 4.270 4.340 -0.000 0.000 0.231 209 R C 2.402 178.708 176.300 0.010 0.000 1.136 209 R CA 1.589 57.694 56.100 0.007 0.000 0.948 209 R CB -0.437 29.867 30.300 0.007 0.000 0.845 209 R HN 0.246 nan 8.270 nan 0.000 0.430 210 I N 1.222 121.799 120.570 0.011 0.000 2.145 210 I HA -0.357 3.813 4.170 -0.000 0.000 0.244 210 I C 2.406 178.534 176.117 0.018 0.000 1.075 210 I CA 1.527 62.835 61.300 0.014 0.000 1.332 210 I CB -0.459 37.548 38.000 0.011 0.000 1.033 210 I HN 0.195 nan 8.210 nan 0.000 0.410 211 L N 0.446 121.677 121.223 0.014 0.000 2.081 211 L HA -0.264 4.076 4.340 -0.000 0.000 0.212 211 L C 2.661 179.539 176.870 0.013 0.000 1.080 211 L CA 1.606 56.454 54.840 0.014 0.000 0.754 211 L CB -0.513 41.550 42.059 0.007 0.000 0.893 211 L HN 0.241 nan 8.230 nan 0.000 0.433 212 K N -0.305 120.101 120.400 0.010 0.000 1.978 212 K HA -0.192 4.128 4.320 -0.000 0.000 0.214 212 K C 1.944 178.552 176.600 0.014 0.000 1.049 212 K CA 1.393 57.684 56.287 0.007 0.000 0.939 212 K CB -0.276 32.228 32.500 0.006 0.000 0.721 212 K HN 0.246 nan 8.250 nan 0.000 0.441 213 E N 0.985 121.197 120.200 0.020 0.000 2.233 213 E HA -0.216 4.134 4.350 -0.000 0.000 0.199 213 E C 2.024 178.653 176.600 0.049 0.000 1.004 213 E CA 0.996 57.414 56.400 0.030 0.000 0.819 213 E CB -0.142 29.575 29.700 0.029 0.000 0.738 213 E HN 0.346 nan 8.360 nan 0.000 0.478 214 L N 0.523 121.778 121.223 0.052 0.000 2.072 214 L HA -0.128 4.212 4.340 -0.000 0.000 0.205 214 L C 2.685 179.579 176.870 0.040 0.000 1.079 214 L CA 1.434 56.326 54.840 0.086 0.000 0.752 214 L CB -0.676 41.433 42.059 0.083 0.000 0.906 214 L HN 0.142 nan 8.230 nan 0.000 0.436 215 S N -0.720 114.981 115.700 0.003 0.000 2.447 215 S HA -0.117 4.353 4.470 -0.000 0.000 0.233 215 S C 1.566 176.150 174.600 -0.028 0.000 1.006 215 S CA 1.133 59.313 58.200 -0.033 0.000 0.957 215 S CB -0.408 62.772 63.200 -0.032 0.000 0.773 215 S HN 0.368 nan 8.310 nan 0.000 0.507 216 N N 1.723 120.423 118.700 0.000 0.000 2.135 216 N HA 0.193 4.933 4.740 -0.000 0.000 0.186 216 N C 1.621 177.142 175.510 0.018 0.000 1.027 216 N CA 1.284 54.338 53.050 0.007 0.000 0.849 216 N CB -0.391 38.106 38.487 0.017 0.000 1.002 216 N HN 0.376 nan 8.380 nan 0.000 0.425 217 L N 0.404 121.659 121.223 0.054 0.000 2.179 217 L HA 0.042 4.382 4.340 -0.000 0.000 0.208 217 L C 0.661 177.560 176.870 0.048 0.000 1.096 217 L CA 0.201 55.106 54.840 0.108 0.000 0.779 217 L CB -0.440 41.750 42.059 0.218 0.000 0.922 217 L HN 0.257 nan 8.230 nan 0.000 0.443 218 E N 2.001 122.152 120.200 -0.082 0.000 2.918 218 E HA -0.092 4.258 4.350 -0.000 0.000 0.232 218 E C -0.197 176.262 176.600 -0.234 0.000 1.073 218 E CA -0.258 55.932 56.400 -0.351 0.000 0.949 218 E CB 0.194 29.730 29.700 -0.272 0.000 0.937 218 E HN 0.106 nan 8.360 nan 0.000 0.536 219 T N 4.213 118.620 114.554 -0.245 0.000 2.855 219 T HA 0.041 4.391 4.350 -0.000 0.000 0.322 219 T C 0.817 175.492 174.700 -0.042 0.000 1.088 219 T CA -0.105 61.951 62.100 -0.073 0.000 1.104 219 T CB 0.425 69.294 68.868 0.001 0.000 0.996 219 T HN 0.363 nan 8.240 nan 0.000 0.549 220 L N 0.479 121.718 121.223 0.027 0.000 2.855 220 L HA 0.559 4.899 4.340 -0.000 0.000 0.204 220 L C -0.426 176.605 176.870 0.269 0.000 1.206 220 L CA -0.770 54.111 54.840 0.068 0.000 0.942 220 L CB 0.251 42.334 42.059 0.039 0.000 1.832 220 L HN 0.524 nan 8.230 nan 0.000 0.522 221 Y N 0.000 120.261 120.300 -0.065 0.000 2.660 221 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 221 Y CA 0.000 58.064 58.100 -0.060 0.000 1.940 221 Y CB 0.000 38.416 38.460 -0.074 0.000 1.050 221 Y HN 0.000 nan 8.280 nan 0.000 0.758