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 3f7a_1_A DATA FIRST_RESID 4 DATA SEQUENCE VSATLLIIDD DEVVRESLAA YLEDSNFKVL QALNGLQGLQ IFESEQPDLV DATA SEQUENCE ICDLRXPQID GLELIRRIRQ TASETPIIVL SGAGVMSDAV EALRLGAADY DATA SEQUENCE LIKPLEDLAV LEHSVRRALD RAYLRVENQR YRDKLEAANR ELQASLNLLQ DATA SEQUENCE EDQNAGRQVQ XNXLPVTPWS IEXXEFSHRI IPSLYLSGDF VDYFRVDERR DATA SEQUENCE VAFYLADVSG HGASSAFVTV LLKFXTTRLL YESRRXXXXX XFKPSEVLAH DATA SEQUENCE INRGLINTKL GKHVTXLGGV IDLEKNSLTY SIGXXLPLPV LFVEGQAGYL DATA SEQUENCE EGRXXXVGLF DDATYDDRVX ELPPSFSLSL FSDGILXXXX GATLKEKEAS DATA SEQUENCE LPEQVAAAGG TLDGLRQVFG LANLAEMPDD IALLVLSRN 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 4 V HA 0.000 nan 4.120 nan 0.000 0.244 4 V C 0.000 175.978 176.094 -0.194 0.000 1.182 4 V CA 0.000 62.219 62.300 -0.135 0.000 1.235 4 V CB 0.000 31.764 31.823 -0.099 0.000 1.184 5 S N 0.352 115.885 115.700 -0.279 0.000 3.923 5 S HA 0.936 5.413 4.470 0.011 0.000 0.280 5 S C 0.483 174.897 174.600 -0.311 0.000 1.070 5 S CA 0.446 58.415 58.200 -0.384 0.000 1.300 5 S CB 1.599 64.360 63.200 -0.732 0.000 1.322 5 S HN 1.164 nan 8.310 nan 0.000 0.762 6 A N 0.783 123.380 122.820 -0.371 0.000 2.296 6 A HA 0.616 4.943 4.320 0.011 0.000 0.264 6 A C 0.045 177.646 177.584 0.029 0.000 1.097 6 A CA 0.021 52.010 52.037 -0.080 0.000 0.811 6 A CB 0.121 19.188 19.000 0.112 0.000 1.072 6 A HN 0.598 nan 8.150 nan 0.000 0.495 7 T N 0.607 115.223 114.554 0.102 0.000 2.812 7 T HA 0.583 4.939 4.350 0.011 0.000 0.282 7 T C -0.346 174.439 174.700 0.142 0.000 0.990 7 T CA -0.420 61.748 62.100 0.114 0.000 0.960 7 T CB -0.123 68.772 68.868 0.047 0.000 0.948 7 T HN 0.462 nan 8.240 nan 0.000 0.438 8 L N 3.701 125.014 121.223 0.149 0.000 2.544 8 L HA 0.772 5.118 4.340 0.011 0.000 0.256 8 L C -0.694 176.225 176.870 0.082 0.000 1.097 8 L CA -1.194 53.708 54.840 0.103 0.000 0.812 8 L CB 1.157 43.255 42.059 0.064 0.000 1.440 8 L HN 0.486 nan 8.230 nan 0.000 0.496 9 L N 1.601 122.865 121.223 0.070 0.000 2.487 9 L HA 0.435 4.781 4.340 0.011 0.000 0.261 9 L C -0.850 176.048 176.870 0.045 0.000 1.223 9 L CA 0.197 55.079 54.840 0.071 0.000 0.883 9 L CB 0.891 43.021 42.059 0.117 0.000 1.065 9 L HN 0.386 nan 8.230 nan 0.000 0.488 10 I N 3.922 124.510 120.570 0.030 0.000 2.575 10 I HA 0.379 4.555 4.170 0.011 0.000 0.285 10 I C -0.547 175.577 176.117 0.012 0.000 1.085 10 I CA -0.051 61.257 61.300 0.012 0.000 1.403 10 I CB 0.661 38.666 38.000 0.009 0.000 1.409 10 I HN 0.610 nan 8.210 nan 0.000 0.557 11 I N 6.817 127.387 120.570 -0.001 0.000 2.796 11 I HA 0.273 4.450 4.170 0.011 0.000 0.279 11 I C -1.227 174.883 176.117 -0.012 0.000 1.289 11 I CA -0.345 60.954 61.300 -0.002 0.000 1.021 11 I CB 0.709 38.707 38.000 -0.003 0.000 1.414 11 I HN 0.471 nan 8.210 nan 0.000 0.562 12 D N 2.250 122.644 120.400 -0.009 0.000 2.350 12 D HA 0.164 4.811 4.640 0.011 0.000 0.245 12 D C 0.558 176.854 176.300 -0.008 0.000 1.036 12 D CA -0.202 53.790 54.000 -0.014 0.000 0.848 12 D CB 2.530 43.320 40.800 -0.016 0.000 1.307 12 D HN 0.271 nan 8.370 nan 0.000 0.469 13 D N 1.396 121.791 120.400 -0.009 0.000 2.081 13 D HA -0.151 4.496 4.640 0.011 0.000 0.194 13 D C -0.526 175.772 176.300 -0.003 0.000 0.986 13 D CA 0.789 54.786 54.000 -0.005 0.000 0.837 13 D CB -0.048 40.749 40.800 -0.005 0.000 0.985 13 D HN 0.433 nan 8.370 nan 0.000 0.448 14 D N 1.289 121.686 120.400 -0.005 0.000 2.661 14 D HA -0.099 4.548 4.640 0.011 0.000 0.244 14 D C 0.982 177.281 176.300 -0.002 0.000 1.196 14 D CA 0.365 54.362 54.000 -0.004 0.000 0.881 14 D CB 0.452 41.249 40.800 -0.006 0.000 1.141 14 D HN 0.343 nan 8.370 nan 0.000 0.530 15 E N 1.932 122.132 120.200 0.000 0.000 2.268 15 E HA -0.124 4.233 4.350 0.011 0.000 0.195 15 E C 1.404 178.006 176.600 0.003 0.000 0.995 15 E CA 0.453 56.855 56.400 0.003 0.000 0.836 15 E CB 0.357 30.059 29.700 0.004 0.000 0.763 15 E HN 0.298 nan 8.360 nan 0.000 0.491 16 V N 0.140 120.055 119.914 0.001 0.000 2.591 16 V HA -0.156 3.970 4.120 0.011 0.000 0.249 16 V C 2.171 178.264 176.094 -0.002 0.000 1.053 16 V CA 0.949 63.249 62.300 -0.000 0.000 1.068 16 V CB 0.240 32.062 31.823 -0.002 0.000 0.689 16 V HN 0.182 nan 8.190 nan 0.000 0.462 17 V N -0.076 119.835 119.914 -0.004 0.000 2.446 17 V HA -0.096 4.030 4.120 0.011 0.000 0.244 17 V C 2.481 178.574 176.094 -0.002 0.000 1.039 17 V CA 1.767 64.063 62.300 -0.007 0.000 1.045 17 V CB -0.646 31.170 31.823 -0.011 0.000 0.681 17 V HN 0.439 nan 8.190 nan 0.000 0.459 18 R N 0.045 120.545 120.500 0.001 0.000 2.189 18 R HA -0.183 4.164 4.340 0.011 0.000 0.223 18 R C 2.178 178.486 176.300 0.014 0.000 1.092 18 R CA 1.477 57.581 56.100 0.006 0.000 0.989 18 R CB 0.047 30.350 30.300 0.005 0.000 0.876 18 R HN 0.525 nan 8.270 nan 0.000 0.457 19 E N -0.239 119.968 120.200 0.013 0.000 2.046 19 E HA -0.104 4.252 4.350 0.011 0.000 0.190 19 E C 1.807 178.423 176.600 0.027 0.000 0.982 19 E CA 1.536 57.947 56.400 0.019 0.000 0.800 19 E CB -0.138 29.570 29.700 0.014 0.000 0.756 19 E HN 0.156 nan 8.360 nan 0.000 0.449 20 S N -0.844 114.869 115.700 0.021 0.000 2.355 20 S HA -0.096 4.381 4.470 0.011 0.000 0.222 20 S C 1.757 176.389 174.600 0.054 0.000 1.031 20 S CA 0.913 59.129 58.200 0.027 0.000 0.993 20 S CB -0.284 62.916 63.200 0.000 0.000 0.859 20 S HN 0.224 nan 8.310 nan 0.000 0.453 21 L N 1.608 122.855 121.223 0.040 0.000 2.127 21 L HA -0.008 4.338 4.340 0.011 0.000 0.211 21 L C 2.612 179.536 176.870 0.089 0.000 1.089 21 L CA 1.738 56.616 54.840 0.063 0.000 0.757 21 L CB -1.054 41.022 42.059 0.027 0.000 0.899 21 L HN 0.414 nan 8.230 nan 0.000 0.434 22 A N -1.041 121.818 122.820 0.065 0.000 1.874 22 A HA 0.070 4.396 4.320 0.011 0.000 0.214 22 A C 2.415 180.042 177.584 0.072 0.000 1.189 22 A CA 1.087 53.159 52.037 0.058 0.000 0.615 22 A CB -0.798 18.227 19.000 0.041 0.000 0.830 22 A HN 0.319 nan 8.150 nan 0.000 0.443 23 A N -1.972 120.897 122.820 0.081 0.000 2.125 23 A HA -0.032 4.295 4.320 0.011 0.000 0.219 23 A C 1.955 179.614 177.584 0.124 0.000 1.156 23 A CA 1.606 53.693 52.037 0.084 0.000 0.671 23 A CB -0.573 18.471 19.000 0.073 0.000 0.794 23 A HN 0.736 nan 8.150 nan 0.000 0.459 24 Y N -0.502 119.805 120.300 0.012 0.000 2.396 24 Y HA 0.201 4.758 4.550 0.011 0.000 0.292 24 Y C 1.762 177.673 175.900 0.018 0.000 1.128 24 Y CA 0.910 59.017 58.100 0.011 0.000 1.194 24 Y CB -0.124 38.335 38.460 -0.003 0.000 1.124 24 Y HN 0.144 nan 8.280 nan 0.000 0.543 25 L N 0.367 121.568 121.223 -0.036 0.000 2.141 25 L HA -0.158 4.189 4.340 0.011 0.000 0.209 25 L C 2.148 179.015 176.870 -0.006 0.000 1.094 25 L CA 1.786 56.551 54.840 -0.124 0.000 0.763 25 L CB -0.326 41.694 42.059 -0.064 0.000 0.908 25 L HN 0.264 nan 8.230 nan 0.000 0.437 26 E N -0.470 119.746 120.200 0.027 0.000 2.502 26 E HA -0.189 4.168 4.350 0.011 0.000 0.194 26 E C 1.090 177.703 176.600 0.022 0.000 1.062 26 E CA 0.169 56.602 56.400 0.056 0.000 0.867 26 E CB 0.245 29.973 29.700 0.046 0.000 0.888 26 E HN 0.278 nan 8.360 nan 0.000 0.510 27 D N -0.870 119.511 120.400 -0.032 0.000 2.354 27 D HA 0.059 4.705 4.640 0.011 0.000 0.209 27 D C 0.441 176.704 176.300 -0.061 0.000 1.015 27 D CA 0.301 54.271 54.000 -0.050 0.000 0.867 27 D CB 0.369 41.131 40.800 -0.064 0.000 0.933 27 D HN -0.077 nan 8.370 nan 0.000 0.520 28 S N 0.453 116.136 115.700 -0.028 0.000 2.561 28 S HA 0.148 4.624 4.470 0.011 0.000 0.245 28 S C -0.119 174.551 174.600 0.117 0.000 1.001 28 S CA -0.451 57.784 58.200 0.058 0.000 1.002 28 S CB -0.058 63.183 63.200 0.068 0.000 0.805 28 S HN 0.159 nan 8.310 nan 0.000 0.458 29 N N 0.575 119.276 118.700 0.003 0.000 2.815 29 N HA -0.147 4.599 4.740 0.011 0.000 0.249 29 N C -1.294 174.019 175.510 -0.329 0.000 1.114 29 N CA 0.710 53.666 53.050 -0.157 0.000 0.717 29 N CB -1.976 36.368 38.487 -0.239 0.000 1.074 29 N HN 0.451 nan 8.380 nan 0.000 0.555 30 F N 0.705 120.619 119.950 -0.060 0.000 2.467 30 F HA 0.349 4.882 4.527 0.010 0.000 0.336 30 F C 1.040 176.821 175.800 -0.032 0.000 1.123 30 F CA -0.815 57.158 58.000 -0.046 0.000 0.964 30 F CB 1.437 40.407 39.000 -0.051 0.000 1.136 30 F HN -0.316 nan 8.300 nan 0.000 0.447 31 K N 2.836 123.304 120.400 0.113 0.000 2.336 31 K HA 0.224 4.550 4.320 0.011 0.000 0.290 31 K C -0.567 176.090 176.600 0.094 0.000 1.067 31 K CA -0.231 56.100 56.287 0.073 0.000 0.962 31 K CB 1.055 33.575 32.500 0.033 0.000 1.008 31 K HN 0.419 nan 8.250 nan 0.000 0.467 32 V N 7.147 127.108 119.914 0.079 0.000 2.320 32 V HA 0.202 4.328 4.120 0.011 0.000 0.265 32 V C -0.451 175.672 176.094 0.047 0.000 1.048 32 V CA -0.621 61.718 62.300 0.064 0.000 0.865 32 V CB 0.145 32.001 31.823 0.055 0.000 1.043 32 V HN 0.584 nan 8.190 nan 0.000 0.474 33 L N 7.648 128.899 121.223 0.047 0.000 2.278 33 L HA 0.447 4.794 4.340 0.011 0.000 0.287 33 L C 0.478 177.370 176.870 0.037 0.000 1.072 33 L CA -0.021 54.843 54.840 0.040 0.000 0.819 33 L CB 1.027 43.112 42.059 0.043 0.000 1.176 33 L HN 0.651 nan 8.230 nan 0.000 0.435 34 Q N 2.718 122.536 119.800 0.030 0.000 2.199 34 Q HA 0.771 5.117 4.340 0.011 0.000 0.232 34 Q C -0.447 175.568 176.000 0.025 0.000 0.969 34 Q CA -0.790 55.029 55.803 0.025 0.000 0.925 34 Q CB 1.963 30.713 28.738 0.021 0.000 1.198 34 Q HN 0.715 nan 8.270 nan 0.000 0.494 35 A N 1.320 124.152 122.820 0.020 0.000 2.604 35 A HA 0.304 4.631 4.320 0.011 0.000 0.285 35 A C -0.183 177.409 177.584 0.013 0.000 1.095 35 A CA -0.479 51.570 52.037 0.019 0.000 0.842 35 A CB 0.255 19.270 19.000 0.024 0.000 1.385 35 A HN 0.643 nan 8.150 nan 0.000 0.404 36 L N 0.723 121.953 121.223 0.011 0.000 2.127 36 L HA -0.056 4.291 4.340 0.011 0.000 0.211 36 L C 0.754 177.627 176.870 0.006 0.000 1.089 36 L CA 1.433 56.278 54.840 0.008 0.000 0.757 36 L CB -0.455 41.609 42.059 0.008 0.000 0.899 36 L HN 0.629 nan 8.230 nan 0.000 0.434 37 N N -1.500 117.204 118.700 0.007 0.000 2.238 37 N HA 0.336 5.083 4.740 0.011 0.000 0.302 37 N C 0.934 176.447 175.510 0.005 0.000 1.072 37 N CA 0.183 53.236 53.050 0.005 0.000 0.792 37 N CB 1.784 40.275 38.487 0.006 0.000 1.425 37 N HN -0.087 nan 8.380 nan 0.000 0.478 38 G N 0.995 109.795 108.800 0.001 0.000 2.516 38 G HA2 -0.209 3.757 3.960 0.011 0.000 0.221 38 G HA3 -0.209 3.757 3.960 0.011 0.000 0.221 38 G C 1.297 176.197 174.900 0.001 0.000 1.107 38 G CA 0.610 45.708 45.100 -0.003 0.000 0.747 38 G HN 0.520 nan 8.290 nan 0.000 0.567 39 L N 0.068 121.295 121.223 0.005 0.000 2.034 39 L HA -0.042 4.304 4.340 0.011 0.000 0.203 39 L C 3.306 180.187 176.870 0.018 0.000 1.074 39 L CA 1.814 56.660 54.840 0.010 0.000 0.748 39 L CB -0.451 41.614 42.059 0.009 0.000 0.905 39 L HN 0.492 nan 8.230 nan 0.000 0.439 40 Q N -0.561 119.251 119.800 0.019 0.000 2.248 40 Q HA -0.168 4.178 4.340 0.011 0.000 0.208 40 Q C 1.880 177.902 176.000 0.037 0.000 0.984 40 Q CA 1.670 57.489 55.803 0.025 0.000 0.875 40 Q CB -0.898 27.852 28.738 0.021 0.000 0.910 40 Q HN 0.546 nan 8.270 nan 0.000 0.433 41 G N 1.804 110.625 108.800 0.035 0.000 2.421 41 G HA2 -0.265 3.702 3.960 0.011 0.000 0.216 41 G HA3 -0.265 3.702 3.960 0.011 0.000 0.216 41 G C 1.385 176.330 174.900 0.075 0.000 1.171 41 G CA 0.822 45.952 45.100 0.050 0.000 0.775 41 G HN 0.347 nan 8.290 nan 0.000 0.543 42 L N 0.480 121.732 121.223 0.048 0.000 2.187 42 L HA -0.053 4.293 4.340 0.011 0.000 0.213 42 L C 2.558 179.486 176.870 0.097 0.000 1.100 42 L CA 2.298 57.172 54.840 0.057 0.000 0.765 42 L CB -0.576 41.497 42.059 0.023 0.000 0.904 42 L HN 0.340 nan 8.230 nan 0.000 0.437 43 Q N -0.708 119.136 119.800 0.074 0.000 2.269 43 Q HA 0.008 4.354 4.340 0.011 0.000 0.201 43 Q C 2.066 178.111 176.000 0.075 0.000 0.946 43 Q CA 1.334 57.178 55.803 0.067 0.000 0.877 43 Q CB -0.152 28.611 28.738 0.042 0.000 0.963 43 Q HN 0.640 nan 8.270 nan 0.000 0.472 44 I N -0.360 120.262 120.570 0.087 0.000 2.394 44 I HA -0.171 4.005 4.170 0.011 0.000 0.251 44 I C 1.614 177.790 176.117 0.098 0.000 1.136 44 I CA 0.776 62.122 61.300 0.078 0.000 1.425 44 I CB -0.237 37.809 38.000 0.077 0.000 1.079 44 I HN 0.190 nan 8.210 nan 0.000 0.425 45 F N 1.684 121.638 119.950 0.007 0.000 2.502 45 F HA -0.096 4.437 4.527 0.010 0.000 0.298 45 F C 2.204 178.009 175.800 0.008 0.000 1.111 45 F CA 1.285 59.290 58.000 0.009 0.000 1.445 45 F CB 0.024 39.029 39.000 0.008 0.000 1.081 45 F HN 0.034 nan 8.300 nan 0.000 0.558 46 E N -0.688 119.579 120.200 0.111 0.000 2.102 46 E HA -0.098 4.258 4.350 0.011 0.000 0.190 46 E C 2.362 178.948 176.600 -0.022 0.000 0.971 46 E CA 0.996 57.427 56.400 0.051 0.000 0.821 46 E CB -0.136 29.616 29.700 0.086 0.000 0.777 46 E HN 0.401 nan 8.360 nan 0.000 0.460 47 S N 1.674 117.365 115.700 -0.015 0.000 2.354 47 S HA -0.173 4.303 4.470 0.011 0.000 0.219 47 S C 1.098 175.662 174.600 -0.061 0.000 1.035 47 S CA 1.147 59.331 58.200 -0.027 0.000 1.037 47 S CB -0.436 62.756 63.200 -0.012 0.000 0.956 47 S HN 0.272 nan 8.310 nan 0.000 0.428 48 E N 0.704 120.851 120.200 -0.089 0.000 2.320 48 E HA 0.560 4.916 4.350 0.011 0.000 0.264 48 E C -0.965 175.483 176.600 -0.253 0.000 0.923 48 E CA -1.016 55.307 56.400 -0.128 0.000 0.796 48 E CB 1.064 30.713 29.700 -0.085 0.000 1.262 48 E HN 0.404 nan 8.360 nan 0.000 0.428 49 Q N 1.566 121.187 119.800 -0.298 0.000 2.390 49 Q HA 0.459 4.805 4.340 0.011 0.000 0.249 49 Q C -2.471 173.334 176.000 -0.325 0.000 0.996 49 Q CA -1.850 53.638 55.803 -0.525 0.000 0.899 49 Q CB -0.064 28.421 28.738 -0.422 0.000 1.216 49 Q HN 0.389 nan 8.270 nan 0.000 0.465 50 P HA 0.193 nan 4.420 nan 0.000 0.273 50 P C -0.298 177.029 177.300 0.045 0.000 1.250 50 P CA -0.394 62.685 63.100 -0.034 0.000 0.793 50 P CB 0.964 32.723 31.700 0.097 0.000 1.011 51 D N -0.436 120.017 120.400 0.089 0.000 2.197 51 D HA 0.078 4.724 4.640 0.011 0.000 0.212 51 D C 0.238 176.620 176.300 0.136 0.000 0.963 51 D CA 1.153 55.218 54.000 0.109 0.000 0.864 51 D CB -0.157 40.706 40.800 0.105 0.000 1.009 51 D HN 0.092 nan 8.370 nan 0.000 0.479 52 L N 0.838 122.135 121.223 0.124 0.000 2.438 52 L HA 0.390 4.736 4.340 0.011 0.000 0.270 52 L C -1.528 175.390 176.870 0.080 0.000 0.972 52 L CA -0.924 53.971 54.840 0.092 0.000 0.831 52 L CB 2.239 44.326 42.059 0.047 0.000 1.273 52 L HN -0.296 nan 8.230 nan 0.000 0.405 53 V N 6.697 126.649 119.914 0.064 0.000 2.350 53 V HA 0.477 4.603 4.120 0.011 0.000 0.276 53 V C 0.140 176.226 176.094 -0.012 0.000 1.028 53 V CA -0.257 62.064 62.300 0.035 0.000 0.860 53 V CB 1.128 32.955 31.823 0.007 0.000 0.990 53 V HN 0.607 nan 8.190 nan 0.000 0.453 54 I N 5.937 126.498 120.570 -0.016 0.000 2.330 54 I HA 0.577 4.753 4.170 0.011 0.000 0.289 54 I C 0.120 176.211 176.117 -0.043 0.000 1.001 54 I CA -0.280 60.996 61.300 -0.040 0.000 1.193 54 I CB 1.150 39.124 38.000 -0.042 0.000 1.345 54 I HN 0.766 nan 8.210 nan 0.000 0.461 55 C N 2.583 121.846 119.300 -0.063 0.000 3.154 55 C HA 0.622 5.089 4.460 0.011 0.000 0.312 55 C C -0.036 174.906 174.990 -0.081 0.000 1.349 55 C CA -0.656 58.326 59.018 -0.059 0.000 1.518 55 C CB 2.058 29.768 27.740 -0.050 0.000 1.934 55 C HN 0.716 nan 8.230 nan 0.000 0.462 56 D N -0.759 119.603 120.400 -0.064 0.000 2.358 56 D HA 0.531 5.177 4.640 0.011 0.000 0.287 56 D C 0.808 177.075 176.300 -0.056 0.000 1.181 56 D CA 0.616 54.574 54.000 -0.070 0.000 1.103 56 D CB 0.809 41.581 40.800 -0.047 0.000 1.168 56 D HN 0.758 nan 8.370 nan 0.000 0.552 57 L N -2.583 118.619 121.223 -0.034 0.000 2.769 57 L HA 0.494 4.841 4.340 0.011 0.000 0.175 57 L C 1.537 178.401 176.870 -0.010 0.000 1.099 57 L CA -0.029 54.800 54.840 -0.018 0.000 0.876 57 L CB -1.266 40.792 42.059 -0.002 0.000 1.498 57 L HN 0.140 nan 8.230 nan 0.000 0.499 61 Q N -0.165 119.636 119.800 0.001 0.000 1.598 61 Q HA -0.188 4.158 4.340 0.011 0.000 0.295 61 Q C 0.171 176.171 176.000 0.000 0.000 1.394 61 Q CA 1.288 57.092 55.803 0.002 0.000 0.945 61 Q CB -1.387 27.352 28.738 0.003 0.000 2.310 61 Q HN 0.599 nan 8.270 nan 0.000 0.564 62 I N 4.335 124.904 120.570 -0.001 0.000 2.312 62 I HA 0.089 4.265 4.170 0.011 0.000 0.291 62 I C 0.626 176.739 176.117 -0.007 0.000 1.031 62 I CA -0.463 60.834 61.300 -0.004 0.000 1.293 62 I CB 0.775 38.772 38.000 -0.005 0.000 1.403 62 I HN 0.402 nan 8.210 nan 0.000 0.484 63 D N 5.113 125.508 120.400 -0.007 0.000 2.393 63 D HA 0.036 4.682 4.640 0.011 0.000 0.246 63 D C 1.339 177.630 176.300 -0.015 0.000 1.275 63 D CA -0.378 53.617 54.000 -0.009 0.000 0.979 63 D CB 0.405 41.202 40.800 -0.005 0.000 1.101 63 D HN 0.550 nan 8.370 nan 0.000 0.505 64 G N -0.765 108.025 108.800 -0.016 0.000 2.421 64 G HA2 -0.192 3.774 3.960 0.011 0.000 0.216 64 G HA3 -0.192 3.774 3.960 0.011 0.000 0.216 64 G C 1.714 176.600 174.900 -0.024 0.000 1.171 64 G CA 0.661 45.746 45.100 -0.025 0.000 0.775 64 G HN 0.438 nan 8.290 nan 0.000 0.543 65 L N 0.034 121.250 121.223 -0.011 0.000 1.990 65 L HA -0.147 4.200 4.340 0.011 0.000 0.213 65 L C 2.827 179.687 176.870 -0.017 0.000 1.072 65 L CA 1.859 56.694 54.840 -0.008 0.000 0.755 65 L CB -0.393 41.667 42.059 0.001 0.000 0.889 65 L HN 0.275 nan 8.230 nan 0.000 0.432 66 E N 0.466 120.656 120.200 -0.016 0.000 2.047 66 E HA -0.234 4.123 4.350 0.011 0.000 0.191 66 E C 2.190 178.771 176.600 -0.033 0.000 0.987 66 E CA 1.005 57.394 56.400 -0.019 0.000 0.799 66 E CB -0.313 29.379 29.700 -0.013 0.000 0.752 66 E HN 0.329 nan 8.360 nan 0.000 0.449 67 L N 0.241 121.442 121.223 -0.037 0.000 2.034 67 L HA -0.279 4.068 4.340 0.011 0.000 0.217 67 L C 2.254 179.070 176.870 -0.090 0.000 1.077 67 L CA 1.788 56.595 54.840 -0.056 0.000 0.769 67 L CB -0.262 41.765 42.059 -0.054 0.000 0.890 67 L HN 0.301 nan 8.230 nan 0.000 0.435 68 I N -0.945 119.574 120.570 -0.085 0.000 2.202 68 I HA -0.284 3.892 4.170 0.011 0.000 0.242 68 I C 2.604 178.669 176.117 -0.086 0.000 1.091 68 I CA 1.072 62.309 61.300 -0.104 0.000 1.368 68 I CB -0.393 37.562 38.000 -0.075 0.000 1.058 68 I HN 0.205 nan 8.210 nan 0.000 0.410 69 R N 0.555 121.022 120.500 -0.053 0.000 2.185 69 R HA -0.195 4.152 4.340 0.011 0.000 0.247 69 R C 2.355 178.631 176.300 -0.039 0.000 1.159 69 R CA 1.422 57.500 56.100 -0.037 0.000 0.988 69 R CB -0.283 30.004 30.300 -0.023 0.000 0.871 69 R HN 0.438 nan 8.270 nan 0.000 0.458 70 R N -0.266 120.205 120.500 -0.050 0.000 2.105 70 R HA 0.111 4.457 4.340 0.011 0.000 0.214 70 R C 2.214 178.480 176.300 -0.057 0.000 1.091 70 R CA 0.523 56.600 56.100 -0.038 0.000 1.007 70 R CB -0.029 30.256 30.300 -0.026 0.000 0.912 70 R HN 0.115 nan 8.270 nan 0.000 0.450 71 I N 1.520 122.009 120.570 -0.134 0.000 2.315 71 I HA -0.300 3.876 4.170 0.011 0.000 0.251 71 I C 2.911 178.956 176.117 -0.120 0.000 1.125 71 I CA 1.907 63.062 61.300 -0.241 0.000 1.392 71 I CB -1.091 36.580 38.000 -0.548 0.000 1.065 71 I HN 0.270 nan 8.210 nan 0.000 0.424 72 R N 0.758 121.209 120.500 -0.082 0.000 2.093 72 R HA -0.064 4.282 4.340 0.011 0.000 0.224 72 R C 1.973 178.271 176.300 -0.003 0.000 1.101 72 R CA 0.945 57.026 56.100 -0.033 0.000 0.979 72 R CB -1.299 28.982 30.300 -0.032 0.000 0.877 72 R HN 0.493 nan 8.270 nan 0.000 0.441 73 Q N -0.290 119.507 119.800 -0.005 0.000 2.291 73 Q HA -0.087 4.259 4.340 0.011 0.000 0.206 73 Q C 1.731 177.745 176.000 0.024 0.000 0.976 73 Q CA 1.669 57.477 55.803 0.008 0.000 0.875 73 Q CB -0.087 28.654 28.738 0.004 0.000 0.927 73 Q HN 0.558 nan 8.270 nan 0.000 0.450 74 T N -1.026 113.551 114.554 0.039 0.000 3.194 74 T HA 0.204 4.561 4.350 0.011 0.000 0.251 74 T C 0.932 175.677 174.700 0.074 0.000 1.132 74 T CA 0.654 62.794 62.100 0.067 0.000 1.028 74 T CB -0.277 68.659 68.868 0.113 0.000 0.976 74 T HN 0.407 nan 8.240 nan 0.000 0.535 75 A N 0.050 122.904 122.820 0.058 0.000 3.413 75 A HA -0.169 4.157 4.320 0.011 0.000 0.268 75 A C 1.130 178.761 177.584 0.079 0.000 1.128 75 A CA 1.161 53.231 52.037 0.054 0.000 1.062 75 A CB -2.435 16.590 19.000 0.042 0.000 1.121 75 A HN 0.532 nan 8.150 nan 0.000 0.895 76 S N 1.750 117.528 115.700 0.130 0.000 4.087 76 S HA 0.273 4.750 4.470 0.011 0.000 0.213 76 S C 0.100 174.814 174.600 0.190 0.000 1.415 76 S CA -0.288 58.030 58.200 0.197 0.000 0.893 76 S CB 0.026 63.452 63.200 0.378 0.000 1.529 76 S HN 0.416 nan 8.310 nan 0.000 0.457 77 E N 3.548 123.814 120.200 0.110 0.000 1.939 77 E HA 0.042 4.398 4.350 0.011 0.000 0.259 77 E C 0.732 177.393 176.600 0.101 0.000 1.259 77 E CA 0.057 56.504 56.400 0.078 0.000 0.971 77 E CB -0.377 29.353 29.700 0.050 0.000 1.055 77 E HN 0.623 nan 8.360 nan 0.000 0.420 78 T N -0.456 114.175 114.554 0.128 0.000 2.942 78 T HA 0.590 4.946 4.350 0.011 0.000 0.289 78 T C -2.622 172.125 174.700 0.079 0.000 1.044 78 T CA -2.714 59.474 62.100 0.147 0.000 1.023 78 T CB 1.689 70.739 68.868 0.303 0.000 1.123 78 T HN -0.092 nan 8.240 nan 0.000 0.512 79 P HA 0.357 nan 4.420 nan 0.000 0.264 79 P C -0.889 176.423 177.300 0.020 0.000 1.193 79 P CA 0.003 63.128 63.100 0.042 0.000 0.763 79 P CB 0.029 31.758 31.700 0.048 0.000 0.810 80 I N 3.918 124.483 120.570 -0.008 0.000 2.542 80 I HA 0.341 4.518 4.170 0.011 0.000 0.278 80 I C -0.005 176.090 176.117 -0.035 0.000 1.069 80 I CA -0.442 60.838 61.300 -0.034 0.000 1.100 80 I CB 1.061 39.025 38.000 -0.061 0.000 1.204 80 I HN 0.139 nan 8.210 nan 0.000 0.470 81 I N 5.552 126.096 120.570 -0.043 0.000 2.532 81 I HA 0.328 4.504 4.170 0.011 0.000 0.292 81 I C -0.027 176.029 176.117 -0.101 0.000 1.014 81 I CA -0.744 60.520 61.300 -0.060 0.000 1.340 81 I CB 1.967 39.932 38.000 -0.057 0.000 1.422 81 I HN 0.243 nan 8.210 nan 0.000 0.528 82 V N 6.602 126.418 119.914 -0.164 0.000 2.384 82 V HA 0.152 4.278 4.120 0.011 0.000 0.257 82 V C -0.328 175.473 176.094 -0.488 0.000 0.969 82 V CA -0.590 61.541 62.300 -0.282 0.000 0.910 82 V CB 0.581 32.235 31.823 -0.282 0.000 1.150 82 V HN 0.480 nan 8.190 nan 0.000 0.481 83 L N 0.786 121.826 121.223 -0.305 0.000 2.319 83 L HA 0.906 5.252 4.340 0.011 0.000 0.280 83 L C -0.010 176.713 176.870 -0.245 0.000 1.099 83 L CA 0.939 55.611 54.840 -0.281 0.000 0.828 83 L CB 1.241 43.216 42.059 -0.140 0.000 1.150 83 L HN 0.324 nan 8.230 nan 0.000 0.442 84 S N 1.657 117.213 115.700 -0.242 0.000 2.720 84 S HA 0.843 5.319 4.470 0.011 0.000 0.287 84 S C 0.323 174.916 174.600 -0.012 0.000 1.168 84 S CA -0.175 57.955 58.200 -0.117 0.000 0.832 84 S CB 1.372 64.501 63.200 -0.119 0.000 1.166 84 S HN 1.002 nan 8.310 nan 0.000 0.493 85 G N 0.031 108.840 108.800 0.015 0.000 3.735 85 G HA2 0.545 4.511 3.960 0.011 0.000 0.283 85 G HA3 0.545 4.511 3.960 0.011 0.000 0.283 85 G C -0.124 174.806 174.900 0.050 0.000 1.007 85 G CA 0.342 45.462 45.100 0.033 0.000 0.821 85 G HN 0.953 nan 8.290 nan 0.000 0.505 86 A N 0.613 123.479 122.820 0.077 0.000 2.322 86 A HA 0.631 4.957 4.320 0.011 0.000 0.327 86 A C 1.242 178.889 177.584 0.104 0.000 1.394 86 A CA 0.108 52.192 52.037 0.077 0.000 0.921 86 A CB 0.765 19.806 19.000 0.069 0.000 1.153 86 A HN 0.368 nan 8.150 nan 0.000 0.523 87 G N 1.655 110.492 108.800 0.061 0.000 3.026 87 G HA2 0.291 4.258 3.960 0.011 0.000 0.208 87 G HA3 0.291 4.258 3.960 0.011 0.000 0.208 87 G C 0.450 175.350 174.900 -0.001 0.000 1.169 87 G CA 0.138 45.259 45.100 0.034 0.000 0.788 87 G HN 0.585 nan 8.290 nan 0.000 0.533 88 V N 2.270 122.191 119.914 0.012 0.000 2.599 88 V HA -0.026 4.100 4.120 0.011 0.000 0.300 88 V C 1.696 177.771 176.094 -0.032 0.000 1.034 88 V CA 0.467 62.764 62.300 -0.005 0.000 1.115 88 V CB 1.120 32.948 31.823 0.009 0.000 0.934 88 V HN 0.593 nan 8.190 nan 0.000 0.485 89 M N 3.947 123.519 119.600 -0.046 0.000 2.200 89 M HA -0.067 4.419 4.480 0.011 0.000 0.265 89 M C 1.862 178.131 176.300 -0.053 0.000 1.066 89 M CA 2.225 57.482 55.300 -0.072 0.000 1.127 89 M CB -0.475 32.088 32.600 -0.062 0.000 1.379 89 M HN 0.639 nan 8.290 nan 0.000 0.420 90 S N -0.335 115.349 115.700 -0.027 0.000 2.547 90 S HA -0.082 4.395 4.470 0.011 0.000 0.235 90 S C 0.862 175.462 174.600 -0.000 0.000 0.980 90 S CA 1.072 59.264 58.200 -0.014 0.000 0.941 90 S CB -0.581 62.614 63.200 -0.008 0.000 0.763 90 S HN 0.509 nan 8.310 nan 0.000 0.532 91 D N 2.441 122.845 120.400 0.007 0.000 2.144 91 D HA 0.246 4.893 4.640 0.011 0.000 0.207 91 D C 2.294 178.634 176.300 0.066 0.000 0.970 91 D CA 1.416 55.443 54.000 0.044 0.000 0.853 91 D CB -0.757 40.089 40.800 0.076 0.000 1.007 91 D HN 0.488 nan 8.370 nan 0.000 0.469 92 A N 0.616 123.444 122.820 0.013 0.000 1.929 92 A HA -0.073 4.253 4.320 0.011 0.000 0.216 92 A C 2.397 179.974 177.584 -0.013 0.000 1.176 92 A CA 0.859 52.885 52.037 -0.019 0.000 0.628 92 A CB -0.724 17.995 19.000 -0.468 0.000 0.816 92 A HN 0.109 nan 8.150 nan 0.000 0.444 93 V N 0.405 120.297 119.914 -0.036 0.000 2.282 93 V HA -0.346 3.780 4.120 0.011 0.000 0.249 93 V C 2.438 178.534 176.094 0.002 0.000 1.057 93 V CA 2.574 64.860 62.300 -0.022 0.000 1.032 93 V CB -0.882 30.927 31.823 -0.023 0.000 0.645 93 V HN 0.683 nan 8.190 nan 0.000 0.447 94 E N 0.224 120.432 120.200 0.012 0.000 2.072 94 E HA -0.093 4.263 4.350 0.011 0.000 0.190 94 E C 2.233 178.849 176.600 0.027 0.000 0.982 94 E CA 1.103 57.513 56.400 0.016 0.000 0.803 94 E CB -0.388 29.321 29.700 0.015 0.000 0.755 94 E HN 0.583 nan 8.360 nan 0.000 0.453 95 A N 0.641 123.492 122.820 0.052 0.000 2.178 95 A HA -0.097 4.230 4.320 0.011 0.000 0.218 95 A C 1.801 179.421 177.584 0.060 0.000 1.157 95 A CA 0.987 53.063 52.037 0.065 0.000 0.689 95 A CB -0.204 18.872 19.000 0.128 0.000 0.787 95 A HN 0.148 nan 8.150 nan 0.000 0.465 96 L N -2.151 119.102 121.223 0.050 0.000 2.906 96 L HA 0.251 4.597 4.340 0.011 0.000 0.255 96 L C 2.081 178.962 176.870 0.019 0.000 1.166 96 L CA -0.073 54.790 54.840 0.038 0.000 0.977 96 L CB 0.247 42.330 42.059 0.040 0.000 1.313 96 L HN 0.198 nan 8.230 nan 0.000 0.549 97 R N -0.188 120.320 120.500 0.014 0.000 2.189 97 R HA 0.196 4.542 4.340 0.011 0.000 0.203 97 R C 1.609 177.912 176.300 0.005 0.000 1.012 97 R CA 0.565 56.670 56.100 0.008 0.000 1.015 97 R CB 0.183 30.486 30.300 0.005 0.000 0.938 97 R HN 0.302 nan 8.270 nan 0.000 0.472 98 L N -0.091 121.135 121.223 0.005 0.000 2.599 98 L HA 0.216 4.562 4.340 0.011 0.000 0.230 98 L C 0.715 177.582 176.870 -0.004 0.000 1.141 98 L CA 0.371 55.209 54.840 -0.003 0.000 0.877 98 L CB 0.012 42.065 42.059 -0.010 0.000 1.009 98 L HN 0.328 nan 8.230 nan 0.000 0.447 99 G N 0.846 109.648 108.800 0.004 0.000 2.414 99 G HA2 -0.116 3.851 3.960 0.011 0.000 0.256 99 G HA3 -0.116 3.851 3.960 0.011 0.000 0.256 99 G C 0.256 175.159 174.900 0.005 0.000 1.128 99 G CA -0.081 45.022 45.100 0.006 0.000 0.944 99 G HN 0.470 nan 8.290 nan 0.000 0.500 100 A N -0.424 122.404 122.820 0.013 0.000 2.292 100 A HA 0.933 5.259 4.320 0.011 0.000 0.265 100 A C 1.605 179.199 177.584 0.018 0.000 1.133 100 A CA 0.814 52.859 52.037 0.012 0.000 0.807 100 A CB 0.356 19.374 19.000 0.030 0.000 1.102 100 A HN 1.888 nan 8.150 nan 0.000 0.502 101 A N -1.225 121.603 122.820 0.013 0.000 1.941 101 A HA 0.435 4.762 4.320 0.011 0.000 0.214 101 A C 0.250 177.850 177.584 0.027 0.000 1.368 101 A CA 1.323 53.368 52.037 0.013 0.000 0.651 101 A CB 0.043 19.042 19.000 -0.001 0.000 1.064 101 A HN 0.698 nan 8.150 nan 0.000 0.492 102 D N -2.016 118.402 120.400 0.029 0.000 2.763 102 D HA 0.312 4.958 4.640 0.011 0.000 0.235 102 D C -1.890 174.456 176.300 0.077 0.000 1.334 102 D CA -0.381 53.653 54.000 0.057 0.000 0.950 102 D CB 0.758 41.580 40.800 0.036 0.000 1.433 102 D HN 0.228 nan 8.370 nan 0.000 0.580 103 Y N 4.580 124.880 120.300 -0.000 0.000 2.480 103 Y HA 0.342 4.898 4.550 0.010 0.000 0.341 103 Y C -0.315 175.586 175.900 0.002 0.000 1.031 103 Y CA -0.032 58.067 58.100 -0.002 0.000 1.295 103 Y CB 0.391 38.850 38.460 -0.002 0.000 1.162 103 Y HN 0.282 nan 8.280 nan 0.000 0.523 104 L N 6.733 127.954 121.223 -0.003 0.000 2.335 104 L HA 0.594 4.941 4.340 0.011 0.000 0.268 104 L C -0.548 176.364 176.870 0.071 0.000 1.016 104 L CA -1.509 53.365 54.840 0.056 0.000 0.805 104 L CB 1.400 43.449 42.059 -0.017 0.000 1.311 104 L HN 0.599 nan 8.230 nan 0.000 0.456 105 I N -1.783 118.836 120.570 0.082 0.000 2.892 105 I HA 0.596 4.773 4.170 0.011 0.000 0.306 105 I C -0.859 175.276 176.117 0.030 0.000 1.078 105 I CA -0.643 60.711 61.300 0.090 0.000 1.032 105 I CB 1.856 39.926 38.000 0.116 0.000 1.229 105 I HN 0.414 nan 8.210 nan 0.000 0.435 106 K N 2.600 123.015 120.400 0.026 0.000 2.238 106 K HA 0.674 5.000 4.320 0.011 0.000 0.239 106 K C -2.496 174.111 176.600 0.011 0.000 0.987 106 K CA -1.534 54.756 56.287 0.006 0.000 0.857 106 K CB 1.077 33.574 32.500 -0.005 0.000 1.154 106 K HN 0.498 nan 8.250 nan 0.000 0.439 107 P HA 0.132 nan 4.420 nan 0.000 0.245 107 P C -0.696 176.596 177.300 -0.012 0.000 1.740 107 P CA -0.735 62.360 63.100 -0.008 0.000 1.125 107 P CB 0.052 31.746 31.700 -0.010 0.000 1.747 108 L N 0.889 122.104 121.223 -0.013 0.000 2.543 108 L HA 0.154 4.500 4.340 0.011 0.000 0.285 108 L C 0.928 177.780 176.870 -0.031 0.000 1.236 108 L CA 0.601 55.430 54.840 -0.017 0.000 0.871 108 L CB -0.279 41.771 42.059 -0.015 0.000 1.121 108 L HN 0.243 nan 8.230 nan 0.000 0.501 109 E N 0.662 120.842 120.200 -0.033 0.000 2.364 109 E HA -0.003 4.353 4.350 0.011 0.000 0.196 109 E C -0.195 176.367 176.600 -0.063 0.000 0.990 109 E CA 0.262 56.636 56.400 -0.044 0.000 0.886 109 E CB 0.271 29.951 29.700 -0.033 0.000 0.866 109 E HN 0.816 nan 8.360 nan 0.000 0.493 110 D N -0.180 120.185 120.400 -0.058 0.000 2.373 110 D HA 0.098 4.744 4.640 0.011 0.000 0.227 110 D C 0.067 176.311 176.300 -0.093 0.000 1.091 110 D CA -0.320 53.637 54.000 -0.073 0.000 0.840 110 D CB 1.009 41.783 40.800 -0.042 0.000 1.060 110 D HN 0.019 nan 8.370 nan 0.000 0.502 111 L N 3.170 124.284 121.223 -0.182 0.000 2.622 111 L HA 0.139 4.485 4.340 0.011 0.000 0.233 111 L C 2.061 178.872 176.870 -0.099 0.000 1.156 111 L CA 0.534 55.231 54.840 -0.238 0.000 0.866 111 L CB -0.535 41.163 42.059 -0.602 0.000 0.980 111 L HN 0.507 nan 8.230 nan 0.000 0.448 112 A N -0.477 122.322 122.820 -0.035 0.000 1.943 112 A HA -0.032 4.295 4.320 0.011 0.000 0.213 112 A C 2.246 179.872 177.584 0.071 0.000 1.181 112 A CA 1.044 53.123 52.037 0.070 0.000 0.653 112 A CB -0.648 18.383 19.000 0.052 0.000 0.833 112 A HN 0.247 nan 8.150 nan 0.000 0.451 113 V N -1.788 118.148 119.914 0.036 0.000 2.660 113 V HA -0.217 3.909 4.120 0.011 0.000 0.257 113 V C 2.151 178.287 176.094 0.069 0.000 1.088 113 V CA 2.090 64.420 62.300 0.049 0.000 1.106 113 V CB -0.950 30.889 31.823 0.026 0.000 0.686 113 V HN 0.350 nan 8.190 nan 0.000 0.481 114 L N 0.423 121.676 121.223 0.051 0.000 2.095 114 L HA 0.080 4.427 4.340 0.011 0.000 0.204 114 L C 2.604 179.489 176.870 0.024 0.000 1.080 114 L CA 1.698 56.557 54.840 0.032 0.000 0.759 114 L CB -0.853 41.218 42.059 0.020 0.000 0.914 114 L HN 0.257 nan 8.230 nan 0.000 0.439 115 E N -0.475 119.761 120.200 0.060 0.000 2.086 115 E HA -0.381 3.975 4.350 0.011 0.000 0.205 115 E C 2.141 178.754 176.600 0.022 0.000 1.027 115 E CA 2.231 58.642 56.400 0.019 0.000 0.830 115 E CB -0.552 29.200 29.700 0.085 0.000 0.751 115 E HN 0.700 nan 8.360 nan 0.000 0.456 116 H N 0.803 119.870 119.070 -0.005 0.000 2.299 116 H HA -0.069 4.493 4.556 0.010 0.000 0.302 116 H C 2.267 177.592 175.328 -0.004 0.000 1.078 116 H CA 2.588 58.636 56.048 0.001 0.000 1.323 116 H CB -0.258 29.510 29.762 0.011 0.000 1.381 116 H HN 0.132 nan 8.280 nan 0.000 0.498 117 S N -0.558 115.132 115.700 -0.017 0.000 2.440 117 S HA -0.153 4.323 4.470 0.011 0.000 0.240 117 S C 2.168 176.702 174.600 -0.111 0.000 1.014 117 S CA 1.328 59.486 58.200 -0.070 0.000 0.980 117 S CB -0.875 62.332 63.200 0.011 0.000 0.775 117 S HN 0.238 nan 8.310 nan 0.000 0.499 118 V N 2.020 121.867 119.914 -0.112 0.000 2.302 118 V HA 0.021 4.147 4.120 0.011 0.000 0.243 118 V C 2.727 178.755 176.094 -0.110 0.000 1.036 118 V CA 1.626 63.855 62.300 -0.119 0.000 1.020 118 V CB -0.581 31.133 31.823 -0.183 0.000 0.657 118 V HN 0.445 nan 8.190 nan 0.000 0.453 119 R N -0.357 120.067 120.500 -0.126 0.000 2.316 119 R HA 0.019 4.366 4.340 0.011 0.000 0.202 119 R C 2.281 178.505 176.300 -0.128 0.000 1.029 119 R CA 0.436 56.487 56.100 -0.080 0.000 1.018 119 R CB -0.185 30.094 30.300 -0.035 0.000 0.888 119 R HN 0.436 nan 8.270 nan 0.000 0.471 120 R N -0.075 120.288 120.500 -0.228 0.000 2.153 120 R HA 0.024 4.371 4.340 0.011 0.000 0.218 120 R C 1.878 178.130 176.300 -0.080 0.000 1.072 120 R CA 1.110 57.087 56.100 -0.205 0.000 0.990 120 R CB 0.111 30.242 30.300 -0.281 0.000 0.889 120 R HN 0.161 nan 8.270 nan 0.000 0.452 121 A N 0.625 123.412 122.820 -0.055 0.000 1.887 121 A HA 0.044 4.370 4.320 0.011 0.000 0.210 121 A C 2.018 179.617 177.584 0.024 0.000 1.221 121 A CA 0.189 52.221 52.037 -0.009 0.000 0.635 121 A CB -0.358 18.638 19.000 -0.006 0.000 0.881 121 A HN 0.099 nan 8.150 nan 0.000 0.456 122 L N 0.148 121.389 121.223 0.031 0.000 1.990 122 L HA -0.270 4.076 4.340 0.011 0.000 0.213 122 L C 2.096 179.025 176.870 0.099 0.000 1.072 122 L CA 1.844 56.728 54.840 0.074 0.000 0.755 122 L CB -0.690 41.422 42.059 0.088 0.000 0.889 122 L HN 0.334 nan 8.230 nan 0.000 0.432 123 D N -0.230 120.212 120.400 0.069 0.000 2.144 123 D HA -0.125 4.521 4.640 0.011 0.000 0.200 123 D C 2.037 178.405 176.300 0.113 0.000 0.978 123 D CA 1.087 55.146 54.000 0.100 0.000 0.833 123 D CB -0.161 40.670 40.800 0.051 0.000 0.961 123 D HN 0.271 nan 8.370 nan 0.000 0.470 124 R N 0.080 120.619 120.500 0.064 0.000 2.325 124 R HA 0.277 4.623 4.340 0.011 0.000 0.214 124 R C 1.079 177.410 176.300 0.052 0.000 0.961 124 R CA 0.261 56.390 56.100 0.049 0.000 1.086 124 R CB 0.367 30.682 30.300 0.025 0.000 1.037 124 R HN 0.081 nan 8.270 nan 0.000 0.493 125 A N -0.434 122.435 122.820 0.082 0.000 2.009 125 A HA -0.034 4.293 4.320 0.011 0.000 0.197 125 A C 1.520 179.160 177.584 0.094 0.000 1.471 125 A CA -0.326 51.757 52.037 0.077 0.000 0.973 125 A CB -0.323 18.726 19.000 0.082 0.000 1.020 125 A HN 0.350 nan 8.150 nan 0.000 0.476 126 Y N 1.191 121.503 120.300 0.019 0.000 2.315 126 Y HA -0.083 4.473 4.550 0.010 0.000 0.288 126 Y C 1.548 177.455 175.900 0.011 0.000 1.154 126 Y CA 1.781 59.890 58.100 0.016 0.000 1.229 126 Y CB -0.194 38.275 38.460 0.016 0.000 0.980 126 Y HN 0.216 nan 8.280 nan 0.000 0.540 127 L N -0.509 120.674 121.223 -0.067 0.000 2.341 127 L HA -0.022 4.324 4.340 0.011 0.000 0.214 127 L C 2.364 179.164 176.870 -0.117 0.000 1.115 127 L CA 0.607 55.358 54.840 -0.149 0.000 0.820 127 L CB -0.306 41.736 42.059 -0.028 0.000 0.944 127 L HN 0.085 nan 8.230 nan 0.000 0.452 128 R N -0.215 120.251 120.500 -0.057 0.000 2.148 128 R HA -0.081 4.265 4.340 0.011 0.000 0.223 128 R C 2.102 178.375 176.300 -0.045 0.000 1.088 128 R CA 1.357 57.438 56.100 -0.033 0.000 0.985 128 R CB -0.114 30.186 30.300 0.001 0.000 0.880 128 R HN 0.361 nan 8.270 nan 0.000 0.451 129 V N -2.020 117.848 119.914 -0.078 0.000 3.174 129 V HA 0.051 4.178 4.120 0.011 0.000 0.254 129 V C 1.644 177.667 176.094 -0.118 0.000 1.120 129 V CA 0.914 63.171 62.300 -0.072 0.000 1.114 129 V CB 0.135 31.932 31.823 -0.044 0.000 0.756 129 V HN -0.006 nan 8.190 nan 0.000 0.467 130 E N 2.884 122.951 120.200 -0.222 0.000 2.112 130 E HA -0.093 4.264 4.350 0.011 0.000 0.190 130 E C 1.868 178.428 176.600 -0.067 0.000 0.979 130 E CA 1.527 57.799 56.400 -0.214 0.000 0.814 130 E CB -0.393 29.071 29.700 -0.393 0.000 0.762 130 E HN 0.928 nan 8.360 nan 0.000 0.460 131 N N 0.042 118.701 118.700 -0.068 0.000 2.461 131 N HA -0.062 4.684 4.740 0.011 0.000 0.188 131 N C 1.436 176.980 175.510 0.056 0.000 1.134 131 N CA 1.033 54.087 53.050 0.007 0.000 0.878 131 N CB -0.542 37.918 38.487 -0.044 0.000 0.972 131 N HN 0.166 nan 8.380 nan 0.000 0.456 132 Q N 0.670 120.484 119.800 0.024 0.000 2.396 132 Q HA 0.244 4.591 4.340 0.011 0.000 0.220 132 Q C 2.021 178.037 176.000 0.026 0.000 0.900 132 Q CA 0.325 56.142 55.803 0.024 0.000 0.925 132 Q CB -0.466 28.276 28.738 0.006 0.000 1.065 132 Q HN 0.456 nan 8.270 nan 0.000 0.535 133 R N -1.582 118.935 120.500 0.028 0.000 2.173 133 R HA 0.133 4.479 4.340 0.011 0.000 0.208 133 R C 1.946 178.276 176.300 0.049 0.000 1.035 133 R CA 0.829 56.943 56.100 0.023 0.000 1.004 133 R CB -0.048 30.258 30.300 0.010 0.000 0.917 133 R HN 0.614 nan 8.270 nan 0.000 0.462 134 Y N 1.554 121.829 120.300 -0.043 0.000 2.184 134 Y HA -0.178 4.377 4.550 0.009 0.000 0.290 134 Y C 2.475 178.361 175.900 -0.023 0.000 1.129 134 Y CA 1.509 59.589 58.100 -0.033 0.000 1.144 134 Y CB 0.027 38.464 38.460 -0.039 0.000 0.995 134 Y HN -0.214 nan 8.280 nan 0.000 0.513 135 R N 0.966 121.530 120.500 0.106 0.000 2.127 135 R HA -0.172 4.174 4.340 0.011 0.000 0.238 135 R C 1.798 178.072 176.300 -0.044 0.000 1.134 135 R CA 2.029 58.144 56.100 0.024 0.000 0.975 135 R CB -0.954 29.380 30.300 0.056 0.000 0.865 135 R HN 0.462 nan 8.270 nan 0.000 0.447 136 D N -0.221 120.158 120.400 -0.035 0.000 2.110 136 D HA -0.079 4.568 4.640 0.011 0.000 0.202 136 D C 1.342 177.595 176.300 -0.078 0.000 0.975 136 D CA 1.360 55.334 54.000 -0.043 0.000 0.839 136 D CB 0.079 40.866 40.800 -0.023 0.000 0.996 136 D HN 0.232 nan 8.370 nan 0.000 0.464 137 K N -0.270 120.065 120.400 -0.108 0.000 2.057 137 K HA -0.113 4.213 4.320 0.011 0.000 0.207 137 K C 2.087 178.568 176.600 -0.198 0.000 1.049 137 K CA 0.681 56.886 56.287 -0.136 0.000 0.931 137 K CB -0.205 32.214 32.500 -0.135 0.000 0.714 137 K HN 0.115 nan 8.250 nan 0.000 0.440 138 L N 1.827 122.857 121.223 -0.322 0.000 2.046 138 L HA -0.221 4.125 4.340 0.011 0.000 0.208 138 L C 2.471 179.243 176.870 -0.162 0.000 1.077 138 L CA 2.554 57.201 54.840 -0.321 0.000 0.747 138 L CB -0.784 41.004 42.059 -0.451 0.000 0.896 138 L HN 0.289 nan 8.230 nan 0.000 0.432 139 E N -0.452 119.676 120.200 -0.120 0.000 2.028 139 E HA -0.057 4.299 4.350 0.011 0.000 0.190 139 E C 2.245 178.809 176.600 -0.059 0.000 0.984 139 E CA 1.427 57.785 56.400 -0.070 0.000 0.800 139 E CB -1.358 28.314 29.700 -0.048 0.000 0.758 139 E HN 0.690 nan 8.360 nan 0.000 0.448 140 A N 1.029 123.814 122.820 -0.060 0.000 1.883 140 A HA 0.180 4.506 4.320 0.011 0.000 0.217 140 A C 2.816 180.372 177.584 -0.047 0.000 1.186 140 A CA 2.893 54.903 52.037 -0.046 0.000 0.624 140 A CB -0.815 18.159 19.000 -0.043 0.000 0.822 140 A HN 1.043 nan 8.150 nan 0.000 0.444 141 A N 0.066 122.849 122.820 -0.063 0.000 1.930 141 A HA -0.159 4.168 4.320 0.011 0.000 0.217 141 A C 1.950 179.505 177.584 -0.048 0.000 1.175 141 A CA 1.951 53.955 52.037 -0.056 0.000 0.627 141 A CB -0.710 18.248 19.000 -0.071 0.000 0.815 141 A HN 0.638 nan 8.150 nan 0.000 0.443 142 N N 0.352 119.019 118.700 -0.056 0.000 2.007 142 N HA -0.226 4.521 4.740 0.011 0.000 0.197 142 N C 1.796 177.289 175.510 -0.029 0.000 1.050 142 N CA 2.340 55.365 53.050 -0.042 0.000 0.856 142 N CB -0.430 38.031 38.487 -0.044 0.000 1.050 142 N HN 0.515 nan 8.380 nan 0.000 0.423 143 R N -0.221 120.262 120.500 -0.027 0.000 2.081 143 R HA -0.106 4.240 4.340 0.011 0.000 0.235 143 R C 2.180 178.470 176.300 -0.018 0.000 1.131 143 R CA 1.464 57.553 56.100 -0.020 0.000 0.960 143 R CB -0.423 29.866 30.300 -0.019 0.000 0.856 143 R HN 0.373 nan 8.270 nan 0.000 0.436 144 E N 0.949 121.137 120.200 -0.021 0.000 2.130 144 E HA -0.208 4.148 4.350 0.011 0.000 0.196 144 E C 1.693 178.284 176.600 -0.015 0.000 0.998 144 E CA 0.966 57.355 56.400 -0.018 0.000 0.806 144 E CB -0.111 29.577 29.700 -0.021 0.000 0.738 144 E HN 0.150 nan 8.360 nan 0.000 0.459 145 L N 0.694 121.907 121.223 -0.016 0.000 2.005 145 L HA -0.141 4.206 4.340 0.011 0.000 0.207 145 L C 2.419 179.284 176.870 -0.008 0.000 1.072 145 L CA 2.079 56.911 54.840 -0.012 0.000 0.744 145 L CB -0.769 41.282 42.059 -0.014 0.000 0.895 145 L HN 0.235 nan 8.230 nan 0.000 0.433 146 Q N -0.795 119.000 119.800 -0.009 0.000 2.217 146 Q HA -0.278 4.068 4.340 0.011 0.000 0.209 146 Q C 2.009 178.006 176.000 -0.005 0.000 0.988 146 Q CA 1.910 57.709 55.803 -0.006 0.000 0.878 146 Q CB -0.203 28.530 28.738 -0.007 0.000 0.909 146 Q HN 0.671 nan 8.270 nan 0.000 0.424 147 A N 0.147 122.963 122.820 -0.006 0.000 2.015 147 A HA -0.133 4.194 4.320 0.011 0.000 0.219 147 A C 2.037 179.619 177.584 -0.003 0.000 1.163 147 A CA 1.574 53.608 52.037 -0.005 0.000 0.646 147 A CB -0.381 18.615 19.000 -0.006 0.000 0.806 147 A HN 0.538 nan 8.150 nan 0.000 0.448 148 S N -1.087 114.611 115.700 -0.003 0.000 2.575 148 S HA 0.257 4.734 4.470 0.011 0.000 0.215 148 S C 1.429 176.029 174.600 0.001 0.000 0.966 148 S CA 0.417 58.617 58.200 -0.001 0.000 0.911 148 S CB -0.337 62.862 63.200 -0.002 0.000 0.780 148 S HN 0.440 nan 8.310 nan 0.000 0.514 149 L N 0.535 121.759 121.223 0.001 0.000 2.262 149 L HA 0.286 4.632 4.340 0.011 0.000 0.197 149 L C 1.437 178.309 176.870 0.004 0.000 1.073 149 L CA 0.325 55.167 54.840 0.003 0.000 0.800 149 L CB -0.774 41.287 42.059 0.003 0.000 0.987 149 L HN 0.165 nan 8.230 nan 0.000 0.470 150 N N 0.598 119.300 118.700 0.002 0.000 2.571 150 N HA -0.052 4.695 4.740 0.011 0.000 0.189 150 N C 1.433 176.944 175.510 0.002 0.000 1.154 150 N CA 0.652 53.703 53.050 0.002 0.000 0.907 150 N CB 0.139 38.627 38.487 0.000 0.000 0.977 150 N HN 0.311 nan 8.380 nan 0.000 0.449 151 L N -0.818 120.406 121.223 0.002 0.000 2.362 151 L HA 0.247 4.593 4.340 0.011 0.000 0.204 151 L C 1.552 178.423 176.870 0.003 0.000 1.060 151 L CA 0.258 55.099 54.840 0.002 0.000 0.827 151 L CB 0.149 42.208 42.059 0.001 0.000 1.027 151 L HN 0.040 nan 8.230 nan 0.000 0.474 152 L N -0.351 120.875 121.223 0.005 0.000 2.156 152 L HA -0.161 4.186 4.340 0.011 0.000 0.208 152 L C 2.466 179.341 176.870 0.009 0.000 1.095 152 L CA 1.067 55.912 54.840 0.008 0.000 0.770 152 L CB -0.254 41.811 42.059 0.010 0.000 0.914 152 L HN 0.378 nan 8.230 nan 0.000 0.439 153 Q N -0.085 119.720 119.800 0.008 0.000 2.124 153 Q HA -0.228 4.119 4.340 0.011 0.000 0.202 153 Q C 2.392 178.396 176.000 0.006 0.000 0.977 153 Q CA 1.911 57.719 55.803 0.009 0.000 0.850 153 Q CB -0.257 28.486 28.738 0.008 0.000 0.901 153 Q HN 0.651 nan 8.270 nan 0.000 0.429 154 E N 1.427 121.629 120.200 0.003 0.000 2.204 154 E HA -0.223 4.133 4.350 0.011 0.000 0.194 154 E C 1.500 178.100 176.600 -0.001 0.000 0.989 154 E CA 1.450 57.851 56.400 0.001 0.000 0.824 154 E CB -0.588 29.112 29.700 -0.000 0.000 0.756 154 E HN 0.352 nan 8.360 nan 0.000 0.477 155 D N -0.133 120.267 120.400 0.000 0.000 2.117 155 D HA -0.161 4.485 4.640 0.011 0.000 0.198 155 D C 2.071 178.368 176.300 -0.005 0.000 0.982 155 D CA 1.195 55.194 54.000 -0.002 0.000 0.828 155 D CB -0.031 40.770 40.800 0.002 0.000 0.967 155 D HN 0.366 nan 8.370 nan 0.000 0.464 156 Q N 0.296 120.097 119.800 0.001 0.000 2.050 156 Q HA -0.100 4.246 4.340 0.011 0.000 0.202 156 Q C 1.981 177.979 176.000 -0.004 0.000 0.980 156 Q CA 0.841 56.645 55.803 0.001 0.000 0.840 156 Q CB -0.581 28.164 28.738 0.012 0.000 0.898 156 Q HN 0.357 nan 8.270 nan 0.000 0.424 157 N N 1.174 119.874 118.700 -0.001 0.000 2.132 157 N HA -0.176 4.570 4.740 0.011 0.000 0.191 157 N C 1.676 177.181 175.510 -0.007 0.000 1.015 157 N CA 1.536 54.585 53.050 -0.002 0.000 0.864 157 N CB -0.423 38.064 38.487 -0.000 0.000 1.006 157 N HN 0.290 nan 8.380 nan 0.000 0.430 158 A N 0.442 123.255 122.820 -0.012 0.000 1.883 158 A HA -0.037 4.289 4.320 0.011 0.000 0.217 158 A C 2.358 179.926 177.584 -0.028 0.000 1.186 158 A CA 1.937 53.963 52.037 -0.018 0.000 0.624 158 A CB -1.194 17.794 19.000 -0.019 0.000 0.822 158 A HN 0.370 nan 8.150 nan 0.000 0.444 159 G N -1.283 107.497 108.800 -0.035 0.000 2.559 159 G HA2 -0.129 3.838 3.960 0.011 0.000 0.216 159 G HA3 -0.129 3.838 3.960 0.011 0.000 0.216 159 G C 1.613 176.491 174.900 -0.036 0.000 1.126 159 G CA 0.903 45.971 45.100 -0.054 0.000 0.778 159 G HN 0.568 nan 8.290 nan 0.000 0.543 160 R N -0.698 119.792 120.500 -0.017 0.000 2.055 160 R HA 0.083 4.430 4.340 0.011 0.000 0.221 160 R C 2.909 179.210 176.300 0.001 0.000 1.154 160 R CA 1.399 57.498 56.100 -0.002 0.000 0.975 160 R CB -0.390 29.913 30.300 0.005 0.000 0.869 160 R HN 0.335 nan 8.270 nan 0.000 0.437 161 Q N 0.433 120.231 119.800 -0.003 0.000 2.541 161 Q HA 0.017 4.363 4.340 0.011 0.000 0.215 161 Q C 1.688 177.686 176.000 -0.005 0.000 0.977 161 Q CA 1.309 57.111 55.803 -0.001 0.000 0.934 161 Q CB -0.377 28.359 28.738 -0.003 0.000 0.988 161 Q HN 0.309 nan 8.270 nan 0.000 0.521 162 V N -0.594 119.312 119.914 -0.012 0.000 3.174 162 V HA 0.047 4.173 4.120 0.011 0.000 0.254 162 V C 0.913 177.001 176.094 -0.010 0.000 1.120 162 V CA 0.746 63.035 62.300 -0.019 0.000 1.114 162 V CB 0.385 32.186 31.823 -0.038 0.000 0.756 162 V HN 0.779 nan 8.190 nan 0.000 0.467 168 P HA 0.462 nan 4.420 nan 0.000 0.280 168 P C -0.792 176.527 177.300 0.033 0.000 1.278 168 P CA -0.430 62.483 63.100 -0.312 0.000 0.787 168 P CB 0.360 31.518 31.700 -0.904 0.000 1.163 169 V N -3.551 116.354 119.914 -0.015 0.000 2.732 169 V HA 0.829 4.955 4.120 0.011 0.000 0.310 169 V C -0.200 175.988 176.094 0.157 0.000 1.053 169 V CA -0.546 61.783 62.300 0.048 0.000 0.957 169 V CB 1.218 33.032 31.823 -0.014 0.000 1.018 169 V HN 0.737 nan 8.190 nan 0.000 0.452 170 T N 0.559 115.129 114.554 0.026 0.000 2.907 170 T HA 0.787 5.144 4.350 0.011 0.000 0.292 170 T C -2.843 171.878 174.700 0.035 0.000 1.043 170 T CA -1.487 60.628 62.100 0.024 0.000 1.003 170 T CB 1.350 70.091 68.868 -0.212 0.000 1.084 170 T HN 0.747 nan 8.240 nan 0.000 0.483 171 P HA 0.274 nan 4.420 nan 0.000 0.251 171 P C -1.222 176.196 177.300 0.196 0.000 1.718 171 P CA -0.462 62.689 63.100 0.086 0.000 1.119 171 P CB -0.218 31.493 31.700 0.018 0.000 1.762 172 W N 3.803 125.166 121.300 0.105 0.000 2.879 172 W HA 0.271 4.937 4.660 0.010 0.000 0.388 172 W C -0.036 176.575 176.519 0.153 0.000 1.315 172 W CA 0.119 57.547 57.345 0.138 0.000 1.400 172 W CB -0.836 28.759 29.460 0.226 0.000 1.537 172 W HN 0.395 nan 8.180 nan 0.000 0.554 173 S N 6.535 122.182 115.700 -0.087 0.000 2.438 173 S HA 0.633 5.110 4.470 0.011 0.000 0.293 173 S C -0.597 173.795 174.600 -0.348 0.000 1.141 173 S CA -0.678 57.421 58.200 -0.169 0.000 1.080 173 S CB 0.187 63.347 63.200 -0.068 0.000 0.978 173 S HN 0.584 nan 8.310 nan 0.000 0.479 174 I N -0.822 119.528 120.570 -0.367 0.000 2.785 174 I HA 0.821 4.997 4.170 0.011 0.000 0.302 174 I C -0.113 175.908 176.117 -0.159 0.000 1.069 174 I CA -0.796 60.293 61.300 -0.352 0.000 1.045 174 I CB 1.365 38.997 38.000 -0.612 0.000 1.236 174 I HN 0.598 nan 8.210 nan 0.000 0.429 179 F N 1.729 121.531 119.950 -0.246 0.000 2.759 179 F HA 0.192 4.725 4.527 0.010 0.000 0.322 179 F C 0.908 176.479 175.800 -0.382 0.000 1.199 179 F CA -0.368 57.344 58.000 -0.479 0.000 1.272 179 F CB 0.528 39.008 39.000 -0.866 0.000 1.467 179 F HN 0.161 nan 8.300 nan 0.000 0.561 180 S N 0.988 116.625 115.700 -0.104 0.000 2.592 180 S HA 0.103 4.580 4.470 0.011 0.000 0.256 180 S C -0.092 174.519 174.600 0.018 0.000 1.369 180 S CA -0.071 58.097 58.200 -0.052 0.000 0.984 180 S CB 0.330 63.476 63.200 -0.090 0.000 0.919 180 S HN 0.726 nan 8.310 nan 0.000 0.576 181 H N -0.877 118.197 119.070 0.008 0.000 2.876 181 H HA 0.665 5.228 4.556 0.010 0.000 0.284 181 H C -1.255 174.061 175.328 -0.021 0.000 1.445 181 H CA -1.095 54.946 56.048 -0.012 0.000 1.141 181 H CB 1.141 30.950 29.762 0.079 0.000 1.816 181 H HN 0.571 nan 8.280 nan 0.000 0.511 182 R N 1.691 122.348 120.500 0.261 0.000 3.325 182 R HA 0.330 4.677 4.340 0.011 0.000 0.296 182 R C -2.257 174.105 176.300 0.104 0.000 1.157 182 R CA -0.187 56.003 56.100 0.150 0.000 1.156 182 R CB 0.007 30.320 30.300 0.022 0.000 1.293 182 R HN 0.694 nan 8.270 nan 0.000 0.405 183 I N 6.241 126.881 120.570 0.118 0.000 2.312 183 I HA 0.404 4.580 4.170 0.011 0.000 0.290 183 I C 0.102 176.246 176.117 0.044 0.000 1.008 183 I CA -0.692 60.637 61.300 0.048 0.000 1.226 183 I CB 1.348 39.361 38.000 0.022 0.000 1.371 183 I HN 0.558 nan 8.210 nan 0.000 0.468 184 I N 8.842 129.432 120.570 0.034 0.000 2.377 184 I HA 0.267 4.444 4.170 0.011 0.000 0.282 184 I C -2.168 173.963 176.117 0.022 0.000 1.091 184 I CA -1.775 59.542 61.300 0.028 0.000 1.207 184 I CB 0.484 38.500 38.000 0.027 0.000 1.429 184 I HN 0.215 nan 8.210 nan 0.000 0.491 185 P HA 0.013 nan 4.420 nan 0.000 0.269 185 P C 0.958 178.250 177.300 -0.013 0.000 1.217 185 P CA 0.047 63.157 63.100 0.017 0.000 0.783 185 P CB 0.708 32.425 31.700 0.029 0.000 0.898 186 S N 0.846 116.511 115.700 -0.058 0.000 2.345 186 S HA 0.023 4.499 4.470 0.011 0.000 0.220 186 S C 0.832 175.390 174.600 -0.070 0.000 1.031 186 S CA 1.424 59.548 58.200 -0.127 0.000 0.996 186 S CB -1.132 61.843 63.200 -0.374 0.000 0.882 186 S HN 0.550 nan 8.310 nan 0.000 0.445 187 L N -0.987 120.220 121.223 -0.027 0.000 2.661 187 L HA 0.636 4.983 4.340 0.011 0.000 0.263 187 L C 0.490 177.385 176.870 0.040 0.000 0.956 187 L CA -0.840 54.009 54.840 0.014 0.000 0.918 187 L CB -0.967 41.110 42.059 0.030 0.000 1.280 187 L HN 1.599 nan 8.230 nan 0.000 0.416 188 Y N 0.167 120.485 120.300 0.029 0.000 2.865 188 Y HA 0.142 4.698 4.550 0.011 0.000 0.468 188 Y C 2.093 178.012 175.900 0.032 0.000 1.177 188 Y CA 2.353 60.469 58.100 0.028 0.000 2.596 188 Y CB -1.753 36.725 38.460 0.030 0.000 1.207 188 Y HN 2.761 nan 8.280 nan 0.000 0.627 189 L N 2.058 123.302 121.223 0.035 0.000 2.439 189 L HA 0.724 5.070 4.340 0.011 0.000 0.269 189 L C 0.712 177.622 176.870 0.067 0.000 1.179 189 L CA 0.149 55.008 54.840 0.031 0.000 0.828 189 L CB 0.571 42.630 42.059 -0.000 0.000 1.106 189 L HN 2.552 nan 8.230 nan 0.000 0.467 190 S N 0.247 115.988 115.700 0.069 0.000 2.599 190 S HA 0.732 5.209 4.470 0.011 0.000 0.294 190 S C 0.673 175.339 174.600 0.110 0.000 1.094 190 S CA 0.061 58.320 58.200 0.098 0.000 0.931 190 S CB 1.490 64.740 63.200 0.083 0.000 1.093 190 S HN 1.767 nan 8.310 nan 0.000 0.488 191 G N -0.081 108.799 108.800 0.133 0.000 3.141 191 G HA2 0.262 4.228 3.960 0.011 0.000 0.218 191 G HA3 0.262 4.228 3.960 0.011 0.000 0.218 191 G C -0.571 174.417 174.900 0.146 0.000 1.170 191 G CA -0.243 44.934 45.100 0.128 0.000 0.769 191 G HN 0.643 nan 8.290 nan 0.000 0.546 192 D N -0.154 120.334 120.400 0.148 0.000 2.177 192 D HA 0.588 5.235 4.640 0.011 0.000 0.247 192 D C -1.124 175.310 176.300 0.224 0.000 1.063 192 D CA -0.210 53.885 54.000 0.158 0.000 0.867 192 D CB 1.942 42.803 40.800 0.102 0.000 1.168 192 D HN 0.034 nan 8.370 nan 0.000 0.445 193 F N 1.975 121.952 119.950 0.044 0.000 2.619 193 F HA 0.570 5.103 4.527 0.010 0.000 0.308 193 F C -1.753 174.021 175.800 -0.042 0.000 1.097 193 F CA -0.888 57.116 58.000 0.007 0.000 0.953 193 F CB 1.498 40.537 39.000 0.065 0.000 1.287 193 F HN 0.113 nan 8.300 nan 0.000 0.446 194 V N 4.595 123.778 119.914 -1.219 0.000 2.733 194 V HA 0.701 4.827 4.120 0.011 0.000 0.306 194 V C -2.235 173.043 176.094 -1.360 0.000 1.084 194 V CA -0.034 61.669 62.300 -0.994 0.000 0.905 194 V CB 1.819 33.332 31.823 -0.516 0.000 1.010 194 V HN 0.914 nan 8.190 nan 0.000 0.424 195 D N 4.391 124.133 120.400 -1.096 0.000 2.661 195 D HA 0.661 5.307 4.640 0.011 0.000 0.228 195 D C -1.656 174.373 176.300 -0.451 0.000 1.210 195 D CA -0.102 53.395 54.000 -0.838 0.000 0.826 195 D CB 2.116 42.627 40.800 -0.482 0.000 1.542 195 D HN 0.729 nan 8.370 nan 0.000 0.447 196 Y N 0.843 121.019 120.300 -0.208 0.000 2.347 196 Y HA 0.442 4.998 4.550 0.010 0.000 0.339 196 Y C -1.485 174.329 175.900 -0.142 0.000 1.152 196 Y CA -1.522 56.485 58.100 -0.156 0.000 1.321 196 Y CB -0.380 38.158 38.460 0.129 0.000 1.137 196 Y HN 0.162 nan 8.280 nan 0.000 0.486 197 F N -0.354 119.653 119.950 0.096 0.000 2.425 197 F HA 1.023 5.556 4.527 0.010 0.000 0.331 197 F C 0.499 176.387 175.800 0.146 0.000 1.085 197 F CA -1.402 56.616 58.000 0.031 0.000 1.028 197 F CB 0.610 39.598 39.000 -0.019 0.000 1.177 197 F HN 0.674 nan 8.300 nan 0.000 0.487 198 R N 0.561 121.303 120.500 0.403 0.000 2.649 198 R HA 0.767 5.113 4.340 0.011 0.000 0.270 198 R C -1.177 175.299 176.300 0.293 0.000 1.105 198 R CA -0.236 56.059 56.100 0.325 0.000 1.193 198 R CB 0.439 30.946 30.300 0.346 0.000 1.120 198 R HN 0.826 nan 8.270 nan 0.000 0.561 199 V N 1.943 121.980 119.914 0.205 0.000 2.559 199 V HA 0.229 4.355 4.120 0.011 0.000 0.289 199 V C -0.592 175.566 176.094 0.107 0.000 1.036 199 V CA 0.142 62.538 62.300 0.160 0.000 0.887 199 V CB 1.076 32.997 31.823 0.164 0.000 1.022 199 V HN 1.235 nan 8.190 nan 0.000 0.442 200 D N 2.494 122.945 120.400 0.086 0.000 2.792 200 D HA -0.312 4.334 4.640 0.011 0.000 0.231 200 D C 0.593 176.930 176.300 0.061 0.000 1.160 200 D CA 1.648 55.686 54.000 0.063 0.000 0.697 200 D CB -1.445 39.383 40.800 0.047 0.000 1.070 200 D HN 0.905 nan 8.370 nan 0.000 0.426 201 E N -3.970 116.276 120.200 0.075 0.000 4.586 201 E HA -0.430 3.927 4.350 0.011 0.000 0.271 201 E C 1.781 178.412 176.600 0.051 0.000 0.767 201 E CA 2.401 58.838 56.400 0.062 0.000 1.491 201 E CB -1.573 28.156 29.700 0.049 0.000 1.758 201 E HN 0.765 nan 8.360 nan 0.000 0.398 202 R N 1.454 121.984 120.500 0.050 0.000 2.127 202 R HA 0.171 4.518 4.340 0.011 0.000 0.217 202 R C 1.314 177.646 176.300 0.052 0.000 1.074 202 R CA 1.707 57.833 56.100 0.043 0.000 0.991 202 R CB -0.239 30.083 30.300 0.035 0.000 0.895 202 R HN 0.178 nan 8.270 nan 0.000 0.450 203 R N -0.903 119.638 120.500 0.069 0.000 2.628 203 R HA 0.642 4.989 4.340 0.011 0.000 0.288 203 R C -1.602 174.767 176.300 0.116 0.000 0.980 203 R CA -0.778 55.373 56.100 0.085 0.000 0.891 203 R CB 2.766 33.111 30.300 0.075 0.000 1.188 203 R HN 0.079 nan 8.270 nan 0.000 0.450 204 V N 1.594 121.593 119.914 0.142 0.000 2.680 204 V HA 0.791 4.917 4.120 0.011 0.000 0.309 204 V C -0.205 176.019 176.094 0.216 0.000 1.052 204 V CA -0.691 61.714 62.300 0.173 0.000 0.908 204 V CB 1.824 33.750 31.823 0.172 0.000 1.001 204 V HN 0.968 nan 8.190 nan 0.000 0.431 205 A N 3.741 126.644 122.820 0.139 0.000 2.312 205 A HA 1.122 5.449 4.320 0.011 0.000 0.310 205 A C -0.945 176.755 177.584 0.193 0.000 1.139 205 A CA -0.532 51.526 52.037 0.035 0.000 0.886 205 A CB 1.690 20.555 19.000 -0.226 0.000 1.350 205 A HN 1.497 nan 8.150 nan 0.000 0.479 206 F N -3.428 116.524 119.950 0.004 0.000 2.878 206 F HA 0.666 5.199 4.527 0.010 0.000 0.322 206 F C -1.193 174.732 175.800 0.208 0.000 1.154 206 F CA -1.065 57.000 58.000 0.109 0.000 0.896 206 F CB 0.580 39.759 39.000 0.298 0.000 1.313 206 F HN 1.335 nan 8.300 nan 0.000 0.451 207 Y N 0.739 121.191 120.300 0.253 0.000 2.810 207 Y HA 0.752 5.308 4.550 0.010 0.000 0.355 207 Y C -2.664 173.341 175.900 0.176 0.000 1.211 207 Y CA -1.518 56.672 58.100 0.150 0.000 1.112 207 Y CB 1.018 39.493 38.460 0.024 0.000 1.383 207 Y HN 1.152 nan 8.280 nan 0.000 0.458 208 L N 1.997 123.462 121.223 0.404 0.000 2.376 208 L HA 1.048 5.394 4.340 0.011 0.000 0.258 208 L C -1.552 175.546 176.870 0.380 0.000 1.013 208 L CA -0.454 54.540 54.840 0.257 0.000 0.822 208 L CB 2.368 44.518 42.059 0.152 0.000 1.388 208 L HN 1.424 nan 8.230 nan 0.000 0.413 209 A N 2.111 125.122 122.820 0.317 0.000 2.500 209 A HA 0.517 4.843 4.320 0.011 0.000 0.291 209 A C -1.988 175.738 177.584 0.237 0.000 1.048 209 A CA -0.521 51.696 52.037 0.301 0.000 0.791 209 A CB 0.898 20.123 19.000 0.375 0.000 1.309 209 A HN 0.626 nan 8.150 nan 0.000 0.397 210 D N 2.991 123.508 120.400 0.195 0.000 2.412 210 D HA 0.439 5.085 4.640 0.011 0.000 0.224 210 D C -0.025 176.362 176.300 0.146 0.000 1.093 210 D CA 0.152 54.251 54.000 0.165 0.000 0.850 210 D CB 1.406 42.298 40.800 0.154 0.000 1.046 210 D HN 0.247 nan 8.370 nan 0.000 0.507 211 V N 2.761 122.748 119.914 0.123 0.000 2.924 211 V HA 0.040 4.167 4.120 0.011 0.000 0.305 211 V C 0.954 177.049 176.094 0.002 0.000 1.073 211 V CA -0.621 61.716 62.300 0.063 0.000 1.098 211 V CB 1.164 33.026 31.823 0.064 0.000 1.000 211 V HN 0.714 nan 8.190 nan 0.000 0.484 212 S N 3.125 118.731 115.700 -0.158 0.000 2.808 212 S HA 0.367 4.843 4.470 0.011 0.000 0.342 212 S C 0.702 175.248 174.600 -0.090 0.000 1.154 212 S CA 0.117 58.157 58.200 -0.265 0.000 1.476 212 S CB -1.135 61.654 63.200 -0.686 0.000 1.290 212 S HN 2.046 nan 8.310 nan 0.000 0.582 213 G N 2.355 111.159 108.800 0.006 0.000 2.660 213 G HA2 -0.093 3.873 3.960 0.011 0.000 0.215 213 G HA3 -0.093 3.873 3.960 0.011 0.000 0.215 213 G C -0.440 174.517 174.900 0.096 0.000 1.345 213 G CA -0.282 44.842 45.100 0.039 0.000 0.877 213 G HN 1.535 nan 8.290 nan 0.000 0.549 214 H N -0.502 118.591 119.070 0.038 0.000 2.906 214 H HA 0.800 5.361 4.556 0.009 0.000 0.337 214 H C 0.724 176.082 175.328 0.050 0.000 1.257 214 H CA 0.086 56.163 56.048 0.047 0.000 1.192 214 H CB 1.435 31.226 29.762 0.047 0.000 1.912 214 H HN 2.649 nan 8.280 nan 0.000 0.573 215 G N -0.312 108.587 108.800 0.164 0.000 2.445 215 G HA2 -0.086 3.880 3.960 0.011 0.000 0.212 215 G HA3 -0.086 3.880 3.960 0.011 0.000 0.212 215 G C 0.640 175.601 174.900 0.103 0.000 1.217 215 G CA 0.971 46.129 45.100 0.095 0.000 1.002 215 G HN 1.102 nan 8.290 nan 0.000 0.574 216 A N -0.454 122.433 122.820 0.112 0.000 1.826 216 A HA 0.256 4.583 4.320 0.011 0.000 0.214 216 A C 2.826 180.649 177.584 0.398 0.000 1.212 216 A CA 3.641 55.821 52.037 0.239 0.000 0.605 216 A CB -1.253 17.902 19.000 0.258 0.000 0.861 216 A HN 2.292 nan 8.150 nan 0.000 0.447 217 S N 0.500 116.327 115.700 0.211 0.000 2.528 217 S HA -0.126 4.350 4.470 0.011 0.000 0.244 217 S C 1.676 176.353 174.600 0.129 0.000 0.982 217 S CA 1.629 59.879 58.200 0.085 0.000 0.953 217 S CB -0.648 62.511 63.200 -0.069 0.000 0.754 217 S HN 0.936 nan 8.310 nan 0.000 0.529 218 S N 0.519 116.302 115.700 0.139 0.000 2.503 218 S HA 0.507 4.983 4.470 0.011 0.000 0.215 218 S C 1.768 176.446 174.600 0.130 0.000 1.003 218 S CA 0.106 58.363 58.200 0.096 0.000 0.910 218 S CB -0.152 63.085 63.200 0.061 0.000 0.790 218 S HN 0.622 nan 8.310 nan 0.000 0.514 219 A N 1.206 124.125 122.820 0.164 0.000 1.903 219 A HA 0.327 4.653 4.320 0.011 0.000 0.213 219 A C 1.636 179.239 177.584 0.031 0.000 1.185 219 A CA 0.532 52.605 52.037 0.059 0.000 0.628 219 A CB -1.011 17.967 19.000 -0.037 0.000 0.830 219 A HN 0.453 nan 8.150 nan 0.000 0.446 220 F N 0.390 120.327 119.950 -0.021 0.000 2.184 220 F HA -0.222 4.311 4.527 0.010 0.000 0.301 220 F C 2.291 178.066 175.800 -0.042 0.000 1.076 220 F CA 1.633 59.613 58.000 -0.034 0.000 1.295 220 F CB -0.737 38.243 39.000 -0.033 0.000 1.026 220 F HN 0.053 nan 8.300 nan 0.000 0.494 221 V N -0.286 119.724 119.914 0.160 0.000 2.453 221 V HA -0.235 3.891 4.120 0.011 0.000 0.247 221 V C 2.412 178.509 176.094 0.006 0.000 1.048 221 V CA 2.059 64.403 62.300 0.073 0.000 1.049 221 V CB -1.336 30.523 31.823 0.061 0.000 0.672 221 V HN 0.518 nan 8.190 nan 0.000 0.457 222 T N -1.589 112.953 114.554 -0.019 0.000 2.849 222 T HA -0.170 4.186 4.350 0.011 0.000 0.270 222 T C 1.763 176.258 174.700 -0.342 0.000 1.066 222 T CA 1.568 63.581 62.100 -0.144 0.000 1.130 222 T CB -0.524 68.308 68.868 -0.060 0.000 0.864 222 T HN 0.279 nan 8.240 nan 0.000 0.481 223 V N 1.025 120.824 119.914 -0.191 0.000 2.591 223 V HA 0.122 4.248 4.120 0.011 0.000 0.249 223 V C 2.503 178.548 176.094 -0.082 0.000 1.053 223 V CA 0.960 63.156 62.300 -0.173 0.000 1.068 223 V CB -0.548 31.206 31.823 -0.115 0.000 0.689 223 V HN 0.454 nan 8.190 nan 0.000 0.462 224 L N -0.571 120.637 121.223 -0.025 0.000 2.551 224 L HA -0.036 4.310 4.340 0.011 0.000 0.228 224 L C 1.992 178.907 176.870 0.076 0.000 1.153 224 L CA 0.794 55.671 54.840 0.062 0.000 0.851 224 L CB -0.207 41.886 42.059 0.057 0.000 0.959 224 L HN 0.349 nan 8.230 nan 0.000 0.451 225 L N -0.973 120.236 121.223 -0.024 0.000 2.168 225 L HA -0.073 4.274 4.340 0.011 0.000 0.203 225 L C 2.399 179.309 176.870 0.068 0.000 1.078 225 L CA 0.480 55.320 54.840 0.001 0.000 0.780 225 L CB -0.351 41.703 42.059 -0.008 0.000 0.939 225 L HN 0.048 nan 8.230 nan 0.000 0.451 226 K N 0.559 120.921 120.400 -0.065 0.000 2.365 226 K HA -0.081 4.246 4.320 0.011 0.000 0.199 226 K C 0.663 177.335 176.600 0.120 0.000 1.045 226 K CA 0.499 56.831 56.287 0.076 0.000 0.962 226 K CB -0.242 32.219 32.500 -0.066 0.000 0.759 226 K HN 0.041 nan 8.250 nan 0.000 0.469 230 T N 0.339 114.708 114.554 -0.308 0.000 3.010 230 T HA 0.232 4.588 4.350 0.011 0.000 0.252 230 T C 1.903 176.376 174.700 -0.377 0.000 1.047 230 T CA 0.717 62.527 62.100 -0.484 0.000 1.140 230 T CB -0.169 68.496 68.868 -0.338 0.000 0.885 230 T HN 0.344 nan 8.240 nan 0.000 0.464 231 R N 0.746 120.993 120.500 -0.422 0.000 2.200 231 R HA 0.090 4.436 4.340 0.011 0.000 0.234 231 R C 2.214 178.335 176.300 -0.297 0.000 1.127 231 R CA 0.824 56.677 56.100 -0.413 0.000 0.989 231 R CB -0.543 29.303 30.300 -0.757 0.000 0.869 231 R HN 0.441 nan 8.270 nan 0.000 0.459 232 L N 0.367 121.406 121.223 -0.306 0.000 2.201 232 L HA -0.155 4.192 4.340 0.011 0.000 0.212 232 L C 2.170 178.930 176.870 -0.183 0.000 1.105 232 L CA 0.837 55.520 54.840 -0.260 0.000 0.775 232 L CB -0.186 41.704 42.059 -0.281 0.000 0.913 232 L HN 0.263 nan 8.230 nan 0.000 0.440 233 L N -1.214 119.883 121.223 -0.209 0.000 2.044 233 L HA -0.203 4.144 4.340 0.011 0.000 0.205 233 L C 2.911 179.707 176.870 -0.123 0.000 1.075 233 L CA 1.491 56.234 54.840 -0.161 0.000 0.747 233 L CB -0.959 40.953 42.059 -0.245 0.000 0.903 233 L HN 0.383 nan 8.230 nan 0.000 0.435 234 Y N 0.002 120.219 120.300 -0.138 0.000 2.553 234 Y HA -0.023 4.534 4.550 0.011 0.000 0.303 234 Y C 2.086 177.942 175.900 -0.074 0.000 1.194 234 Y CA 1.236 59.280 58.100 -0.093 0.000 1.305 234 Y CB -0.563 37.845 38.460 -0.086 0.000 1.045 234 Y HN 0.374 nan 8.280 nan 0.000 0.514 235 E N -0.981 119.168 120.200 -0.086 0.000 2.441 235 E HA 0.116 4.472 4.350 0.011 0.000 0.207 235 E C 0.227 176.793 176.600 -0.057 0.000 0.803 235 E CA 0.533 56.893 56.400 -0.067 0.000 1.240 235 E CB 0.401 30.052 29.700 -0.081 0.000 1.233 235 E HN 0.440 nan 8.360 nan 0.000 0.590 236 S N 1.980 117.640 115.700 -0.067 0.000 2.505 236 S HA 0.215 4.691 4.470 0.011 0.000 0.276 236 S C 0.408 174.990 174.600 -0.030 0.000 1.274 236 S CA -0.309 57.862 58.200 -0.049 0.000 1.053 236 S CB 0.831 63.999 63.200 -0.052 0.000 0.919 236 S HN 0.172 nan 8.310 nan 0.000 0.490 237 R N 2.524 123.011 120.500 -0.021 0.000 2.480 237 R HA 0.225 4.571 4.340 0.011 0.000 0.277 237 R C 0.368 176.665 176.300 -0.005 0.000 1.008 237 R CA 0.071 56.164 56.100 -0.012 0.000 1.090 237 R CB -0.137 30.157 30.300 -0.009 0.000 1.234 237 R HN 0.530 nan 8.270 nan 0.000 0.549 246 K N 2.498 122.889 120.400 -0.015 0.000 2.276 246 K HA 0.419 4.746 4.320 0.011 0.000 0.283 246 K C -2.260 174.321 176.600 -0.030 0.000 1.044 246 K CA -1.498 54.777 56.287 -0.021 0.000 0.944 246 K CB 1.694 34.186 32.500 -0.013 0.000 1.012 246 K HN 0.287 nan 8.250 nan 0.000 0.472 247 P HA -0.152 nan 4.420 nan 0.000 0.217 247 P C 1.219 178.476 177.300 -0.071 0.000 1.150 247 P CA 1.174 64.240 63.100 -0.057 0.000 0.832 247 P CB 0.213 31.876 31.700 -0.062 0.000 0.787 248 S N -0.157 115.509 115.700 -0.056 0.000 2.419 248 S HA -0.202 4.275 4.470 0.011 0.000 0.233 248 S C 1.822 176.355 174.600 -0.111 0.000 1.016 248 S CA 1.059 59.214 58.200 -0.075 0.000 0.974 248 S CB -1.239 61.969 63.200 0.014 0.000 0.786 248 S HN 0.226 nan 8.310 nan 0.000 0.492 249 E N 1.054 121.220 120.200 -0.057 0.000 2.114 249 E HA -0.136 4.221 4.350 0.011 0.000 0.199 249 E C 2.049 178.614 176.600 -0.058 0.000 1.008 249 E CA 1.540 57.917 56.400 -0.039 0.000 0.810 249 E CB -0.575 29.111 29.700 -0.023 0.000 0.739 249 E HN 0.452 nan 8.360 nan 0.000 0.456 250 V N 1.046 120.910 119.914 -0.084 0.000 2.392 250 V HA -0.260 3.867 4.120 0.011 0.000 0.249 250 V C 2.159 178.192 176.094 -0.101 0.000 1.059 250 V CA 1.400 63.652 62.300 -0.080 0.000 1.051 250 V CB -0.410 31.354 31.823 -0.099 0.000 0.658 250 V HN 0.187 nan 8.190 nan 0.000 0.455 251 L N 0.490 121.575 121.223 -0.231 0.000 2.093 251 L HA -0.062 4.284 4.340 0.011 0.000 0.208 251 L C 2.581 179.219 176.870 -0.386 0.000 1.085 251 L CA 2.088 56.688 54.840 -0.400 0.000 0.755 251 L CB -1.070 40.556 42.059 -0.721 0.000 0.904 251 L HN 0.279 nan 8.230 nan 0.000 0.435 252 A N -1.554 121.100 122.820 -0.278 0.000 2.067 252 A HA -0.239 4.088 4.320 0.011 0.000 0.219 252 A C 2.191 179.787 177.584 0.021 0.000 1.158 252 A CA 1.501 53.512 52.037 -0.044 0.000 0.661 252 A CB -0.760 18.278 19.000 0.062 0.000 0.801 252 A HN 0.541 nan 8.150 nan 0.000 0.452 253 H N -0.374 118.647 119.070 -0.081 0.000 2.307 253 H HA -0.025 4.537 4.556 0.011 0.000 0.303 253 H C 1.601 176.902 175.328 -0.045 0.000 1.073 253 H CA 1.894 57.909 56.048 -0.055 0.000 1.338 253 H CB -0.187 29.533 29.762 -0.071 0.000 1.389 253 H HN 0.325 nan 8.280 nan 0.000 0.503 254 I N 1.112 121.663 120.570 -0.032 0.000 2.423 254 I HA -0.252 3.925 4.170 0.011 0.000 0.254 254 I C 2.238 178.325 176.117 -0.051 0.000 1.151 254 I CA 1.242 62.503 61.300 -0.065 0.000 1.421 254 I CB -0.700 37.269 38.000 -0.051 0.000 1.079 254 I HN 0.438 nan 8.210 nan 0.000 0.431 255 N N 1.424 120.110 118.700 -0.024 0.000 2.022 255 N HA -0.202 4.544 4.740 0.011 0.000 0.194 255 N C 1.991 177.507 175.510 0.009 0.000 1.057 255 N CA 1.772 54.846 53.050 0.041 0.000 0.849 255 N CB -0.218 38.338 38.487 0.115 0.000 1.044 255 N HN 0.171 nan 8.380 nan 0.000 0.424 256 R N -0.708 119.777 120.500 -0.024 0.000 2.261 256 R HA -0.052 4.294 4.340 0.011 0.000 0.236 256 R C 2.024 178.291 176.300 -0.055 0.000 1.141 256 R CA 1.124 57.204 56.100 -0.034 0.000 1.001 256 R CB -0.468 29.804 30.300 -0.047 0.000 0.866 256 R HN 0.426 nan 8.270 nan 0.000 0.468 257 G N 0.421 109.169 108.800 -0.087 0.000 2.508 257 G HA2 -0.130 3.836 3.960 0.011 0.000 0.212 257 G HA3 -0.130 3.836 3.960 0.011 0.000 0.212 257 G C 1.191 176.080 174.900 -0.019 0.000 1.206 257 G CA -0.134 44.928 45.100 -0.063 0.000 0.822 257 G HN 0.124 nan 8.290 nan 0.000 0.550 258 L N 1.329 122.549 121.223 -0.005 0.000 2.622 258 L HA 0.124 4.470 4.340 0.011 0.000 0.233 258 L C 2.727 179.613 176.870 0.026 0.000 1.156 258 L CA 0.366 55.218 54.840 0.019 0.000 0.866 258 L CB -0.087 41.995 42.059 0.038 0.000 0.980 258 L HN 0.323 nan 8.230 nan 0.000 0.448 259 I N -1.731 118.851 120.570 0.019 0.000 3.968 259 I HA 0.190 4.366 4.170 0.011 0.000 0.328 259 I C 1.335 177.455 176.117 0.004 0.000 1.290 259 I CA 0.905 62.217 61.300 0.020 0.000 1.163 259 I CB -1.534 36.486 38.000 0.033 0.000 1.024 259 I HN 0.395 nan 8.210 nan 0.000 0.413 260 N N 1.187 119.886 118.700 -0.002 0.000 3.234 260 N HA 0.548 5.294 4.740 0.011 0.000 0.272 260 N C 0.932 176.436 175.510 -0.010 0.000 1.254 260 N CA 0.639 53.685 53.050 -0.007 0.000 1.087 260 N CB -0.798 37.683 38.487 -0.010 0.000 1.356 260 N HN 1.927 nan 8.380 nan 0.000 0.511 261 T N -1.285 113.262 114.554 -0.013 0.000 3.803 261 T HA 0.122 4.479 4.350 0.011 0.000 0.376 261 T C 0.631 175.318 174.700 -0.022 0.000 0.761 261 T CA 1.500 63.589 62.100 -0.019 0.000 1.962 261 T CB -2.400 66.455 68.868 -0.021 0.000 1.780 261 T HN 1.576 nan 8.240 nan 0.000 0.771 262 K N 0.072 120.462 120.400 -0.017 0.000 2.526 262 K HA 0.965 5.291 4.320 0.011 0.000 0.214 262 K C 1.854 178.437 176.600 -0.028 0.000 1.088 262 K CA 0.899 57.175 56.287 -0.017 0.000 1.058 262 K CB -0.840 31.659 32.500 -0.001 0.000 1.653 262 K HN 2.353 nan 8.250 nan 0.000 0.521 263 L N -0.687 120.505 121.223 -0.053 0.000 5.188 263 L HA -0.150 4.197 4.340 0.011 0.000 0.431 263 L C 2.246 179.085 176.870 -0.052 0.000 1.017 263 L CA 2.085 56.879 54.840 -0.077 0.000 1.195 263 L CB -2.416 39.583 42.059 -0.100 0.000 1.860 263 L HN 2.345 nan 8.230 nan 0.000 0.691 264 G N -1.773 107.011 108.800 -0.026 0.000 2.179 264 G HA2 -0.116 3.850 3.960 0.011 0.000 0.257 264 G HA3 -0.116 3.850 3.960 0.011 0.000 0.257 264 G C 0.263 175.173 174.900 0.016 0.000 1.010 264 G CA 0.833 45.930 45.100 -0.006 0.000 0.736 264 G HN 1.591 nan 8.290 nan 0.000 0.513 265 K N 0.179 120.580 120.400 0.001 0.000 2.177 265 K HA 0.731 5.057 4.320 0.011 0.000 0.238 265 K C 0.424 177.051 176.600 0.043 0.000 1.015 265 K CA -0.326 55.941 56.287 -0.034 0.000 0.922 265 K CB 1.032 33.487 32.500 -0.076 0.000 1.127 265 K HN 0.782 nan 8.250 nan 0.000 0.469 266 H N -3.307 115.792 119.070 0.050 0.000 2.949 266 H HA 0.803 5.365 4.556 0.010 0.000 0.356 266 H C -1.031 174.350 175.328 0.089 0.000 1.212 266 H CA -1.169 54.922 56.048 0.072 0.000 1.136 266 H CB 1.176 30.987 29.762 0.081 0.000 1.869 266 H HN 0.100 nan 8.280 nan 0.000 0.556 267 V N 1.055 121.123 119.914 0.258 0.000 2.888 267 V HA 0.481 4.607 4.120 0.011 0.000 0.309 267 V C 0.118 176.351 176.094 0.231 0.000 1.114 267 V CA -0.333 62.089 62.300 0.203 0.000 0.940 267 V CB 1.879 33.788 31.823 0.144 0.000 1.021 267 V HN 1.236 nan 8.190 nan 0.000 0.426 271 G N -0.189 108.649 108.800 0.062 0.000 2.590 271 G HA2 0.527 4.493 3.960 0.011 0.000 0.276 271 G HA3 0.527 4.493 3.960 0.011 0.000 0.276 271 G C 0.265 175.054 174.900 -0.186 0.000 1.337 271 G CA 0.599 45.657 45.100 -0.070 0.000 1.030 271 G HN 0.531 nan 8.290 nan 0.000 0.534 272 G N -2.719 105.860 108.800 -0.367 0.000 2.220 272 G HA2 0.441 4.407 3.960 0.011 0.000 0.232 272 G HA3 0.441 4.407 3.960 0.011 0.000 0.232 272 G C -1.216 173.411 174.900 -0.456 0.000 1.680 272 G CA -0.021 44.882 45.100 -0.327 0.000 0.922 272 G HN 1.321 nan 8.290 nan 0.000 0.723 273 V N 3.844 123.683 119.914 -0.125 0.000 2.716 273 V HA 0.882 5.009 4.120 0.011 0.000 0.304 273 V C 0.219 176.395 176.094 0.138 0.000 1.053 273 V CA -0.845 61.454 62.300 -0.003 0.000 0.984 273 V CB 1.537 33.366 31.823 0.010 0.000 1.021 273 V HN 1.059 nan 8.190 nan 0.000 0.467 274 I N 4.544 125.239 120.570 0.208 0.000 2.500 274 I HA 0.448 4.624 4.170 0.011 0.000 0.286 274 I C -1.192 174.999 176.117 0.123 0.000 1.063 274 I CA -0.593 60.821 61.300 0.189 0.000 1.062 274 I CB 1.571 39.730 38.000 0.266 0.000 1.223 274 I HN 0.653 nan 8.210 nan 0.000 0.435 275 D N 6.775 127.216 120.400 0.068 0.000 2.308 275 D HA 0.235 4.881 4.640 0.011 0.000 0.251 275 D C 0.664 176.982 176.300 0.030 0.000 1.127 275 D CA -0.045 53.983 54.000 0.047 0.000 0.876 275 D CB 1.485 42.302 40.800 0.029 0.000 1.176 275 D HN 0.610 nan 8.370 nan 0.000 0.446 276 L N 2.788 124.030 121.223 0.033 0.000 2.592 276 L HA 0.141 4.487 4.340 0.011 0.000 0.227 276 L C 1.503 178.376 176.870 0.005 0.000 1.127 276 L CA 0.156 55.006 54.840 0.017 0.000 0.884 276 L CB 0.105 42.179 42.059 0.025 0.000 1.065 276 L HN 0.332 nan 8.230 nan 0.000 0.457 277 E N 0.820 121.024 120.200 0.006 0.000 2.434 277 E HA 0.011 4.368 4.350 0.011 0.000 0.207 277 E C 1.257 177.855 176.600 -0.003 0.000 0.929 277 E CA 0.355 56.756 56.400 0.002 0.000 1.001 277 E CB 0.591 30.296 29.700 0.007 0.000 1.016 277 E HN 0.527 nan 8.360 nan 0.000 0.502 278 K N 0.032 120.429 120.400 -0.005 0.000 2.402 278 K HA 0.196 4.522 4.320 0.011 0.000 0.204 278 K C -0.001 176.587 176.600 -0.020 0.000 1.056 278 K CA -0.328 55.953 56.287 -0.009 0.000 1.069 278 K CB 0.278 32.775 32.500 -0.004 0.000 0.888 278 K HN -0.278 nan 8.250 nan 0.000 0.546 279 N N 1.905 120.588 118.700 -0.030 0.000 2.696 279 N HA -0.162 4.585 4.740 0.011 0.000 0.256 279 N C -1.323 174.150 175.510 -0.062 0.000 1.031 279 N CA 1.422 54.438 53.050 -0.056 0.000 0.730 279 N CB -1.310 37.145 38.487 -0.053 0.000 0.894 279 N HN 0.717 nan 8.380 nan 0.000 0.544 280 S N -1.413 114.258 115.700 -0.048 0.000 2.569 280 S HA 0.807 5.284 4.470 0.011 0.000 0.280 280 S C -0.883 173.709 174.600 -0.014 0.000 1.111 280 S CA -1.054 57.126 58.200 -0.033 0.000 0.887 280 S CB 3.013 66.206 63.200 -0.012 0.000 1.095 280 S HN 0.257 nan 8.310 nan 0.000 0.476 281 L N 1.366 122.598 121.223 0.015 0.000 2.409 281 L HA 0.727 5.073 4.340 0.011 0.000 0.272 281 L C -0.837 176.101 176.870 0.113 0.000 0.980 281 L CA -0.005 54.892 54.840 0.096 0.000 0.826 281 L CB 2.175 44.306 42.059 0.120 0.000 1.268 281 L HN 0.909 nan 8.230 nan 0.000 0.407 282 T N 5.027 119.632 114.554 0.084 0.000 3.332 282 T HA 0.335 4.691 4.350 0.011 0.000 0.385 282 T C -0.235 174.449 174.700 -0.026 0.000 1.695 282 T CA -0.256 61.822 62.100 -0.037 0.000 1.397 282 T CB -0.689 68.149 68.868 -0.049 0.000 1.100 282 T HN 0.519 nan 8.240 nan 0.000 0.669 283 Y N -0.150 120.189 120.300 0.065 0.000 2.219 283 Y HA 0.626 5.182 4.550 0.011 0.000 0.375 283 Y C 0.664 176.588 175.900 0.041 0.000 1.333 283 Y CA -0.848 57.286 58.100 0.056 0.000 1.799 283 Y CB 0.218 38.758 38.460 0.133 0.000 1.611 283 Y HN 0.427 nan 8.280 nan 0.000 0.635 284 S N 0.642 116.490 115.700 0.247 0.000 2.927 284 S HA 0.232 4.709 4.470 0.011 0.000 0.136 284 S C -0.518 174.202 174.600 0.200 0.000 0.831 284 S CA -0.642 57.646 58.200 0.146 0.000 0.882 284 S CB -0.965 62.256 63.200 0.035 0.000 1.612 284 S HN 0.897 nan 8.310 nan 0.000 0.579 285 I N 1.800 122.538 120.570 0.281 0.000 3.003 285 I HA 0.440 4.616 4.170 0.011 0.000 0.294 285 I C 0.708 176.971 176.117 0.244 0.000 1.237 285 I CA 0.690 62.129 61.300 0.231 0.000 1.417 285 I CB 0.897 39.030 38.000 0.222 0.000 1.340 285 I HN 0.485 nan 8.210 nan 0.000 0.594 290 P HA 0.191 nan 4.420 nan 0.000 0.255 290 P C 0.335 177.755 177.300 0.200 0.000 1.151 290 P CA 0.309 63.508 63.100 0.164 0.000 0.767 290 P CB 0.280 32.078 31.700 0.162 0.000 0.736 291 L N 6.104 127.468 121.223 0.235 0.000 2.473 291 L HA 0.082 4.429 4.340 0.011 0.000 0.265 291 L C -1.660 175.311 176.870 0.168 0.000 1.243 291 L CA -1.614 53.369 54.840 0.238 0.000 0.822 291 L CB -0.363 41.897 42.059 0.336 0.000 1.101 291 L HN 0.244 nan 8.230 nan 0.000 0.507 292 P HA 0.043 nan 4.420 nan 0.000 0.270 292 P C -0.934 176.253 177.300 -0.188 0.000 1.242 292 P CA -0.017 63.068 63.100 -0.025 0.000 0.768 292 P CB 0.457 32.113 31.700 -0.073 0.000 0.820 293 V N 5.611 125.384 119.914 -0.234 0.000 2.348 293 V HA 0.189 4.315 4.120 0.011 0.000 0.270 293 V C 0.372 176.308 176.094 -0.263 0.000 1.037 293 V CA -0.554 61.502 62.300 -0.407 0.000 0.872 293 V CB 0.385 31.953 31.823 -0.425 0.000 1.002 293 V HN 0.294 nan 8.190 nan 0.000 0.464 294 L N 3.234 124.297 121.223 -0.267 0.000 2.309 294 L HA 0.716 5.063 4.340 0.011 0.000 0.282 294 L C -0.788 175.984 176.870 -0.164 0.000 1.036 294 L CA -0.323 54.347 54.840 -0.283 0.000 0.806 294 L CB 0.783 42.674 42.059 -0.281 0.000 1.220 294 L HN 0.441 nan 8.230 nan 0.000 0.429 295 F N 3.988 123.749 119.950 -0.315 0.000 2.375 295 F HA 0.780 5.314 4.527 0.011 0.000 0.361 295 F C -1.005 174.691 175.800 -0.174 0.000 1.117 295 F CA -0.540 57.335 58.000 -0.209 0.000 1.037 295 F CB 1.371 40.262 39.000 -0.181 0.000 1.192 295 F HN 0.323 nan 8.300 nan 0.000 0.452 296 V N 5.954 125.528 119.914 -0.568 0.000 2.524 296 V HA 0.297 4.423 4.120 0.011 0.000 0.297 296 V C -0.627 175.176 176.094 -0.485 0.000 1.035 296 V CA -0.884 61.175 62.300 -0.401 0.000 0.867 296 V CB 1.452 33.178 31.823 -0.161 0.000 1.004 296 V HN 0.695 nan 8.190 nan 0.000 0.426 297 E N 3.305 123.238 120.200 -0.444 0.000 2.513 297 E HA -0.241 4.115 4.350 0.011 0.000 0.257 297 E C 1.118 177.489 176.600 -0.381 0.000 1.098 297 E CA 1.084 57.301 56.400 -0.305 0.000 0.752 297 E CB -1.445 28.151 29.700 -0.172 0.000 1.324 297 E HN 1.763 nan 8.360 nan 0.000 0.403 298 G N -0.530 107.832 108.800 -0.730 0.000 2.147 298 G HA2 -0.308 3.658 3.960 0.011 0.000 0.244 298 G HA3 -0.308 3.658 3.960 0.011 0.000 0.244 298 G C 0.179 174.869 174.900 -0.349 0.000 1.005 298 G CA 0.826 45.657 45.100 -0.448 0.000 0.713 298 G HN 0.251 nan 8.290 nan 0.000 0.515 299 Q N -1.227 118.265 119.800 -0.513 0.000 2.873 299 Q HA 0.916 5.262 4.340 0.011 0.000 0.297 299 Q C 0.209 176.079 176.000 -0.217 0.000 1.064 299 Q CA 0.022 55.674 55.803 -0.252 0.000 0.816 299 Q CB 1.940 30.567 28.738 -0.184 0.000 1.481 299 Q HN 1.069 nan 8.270 nan 0.000 0.488 300 A N -1.051 121.705 122.820 -0.108 0.000 2.525 300 A HA 0.982 5.308 4.320 0.011 0.000 0.291 300 A C -1.001 176.538 177.584 -0.075 0.000 1.268 300 A CA -0.205 51.776 52.037 -0.094 0.000 0.712 300 A CB 1.913 20.873 19.000 -0.067 0.000 1.320 300 A HN 0.863 nan 8.150 nan 0.000 0.456 301 G N -1.610 107.121 108.800 -0.116 0.000 2.226 301 G HA2 0.474 4.440 3.960 0.011 0.000 0.257 301 G HA3 0.474 4.440 3.960 0.011 0.000 0.257 301 G C -1.267 173.584 174.900 -0.082 0.000 1.732 301 G CA -0.781 44.315 45.100 -0.007 0.000 0.914 301 G HN 0.748 nan 8.290 nan 0.000 0.742 302 Y N 0.215 120.505 120.300 -0.017 0.000 2.340 302 Y HA 0.759 5.315 4.550 0.010 0.000 0.327 302 Y C 1.222 177.113 175.900 -0.016 0.000 1.321 302 Y CA -0.814 57.273 58.100 -0.022 0.000 1.433 302 Y CB 1.070 39.522 38.460 -0.014 0.000 1.373 302 Y HN 0.433 nan 8.280 nan 0.000 0.538 303 L N 0.580 121.878 121.223 0.124 0.000 2.330 303 L HA 0.575 4.922 4.340 0.011 0.000 0.271 303 L C 0.077 177.048 176.870 0.167 0.000 1.013 303 L CA -1.156 53.721 54.840 0.063 0.000 0.816 303 L CB 1.419 43.285 42.059 -0.322 0.000 1.287 303 L HN 0.711 nan 8.230 nan 0.000 0.435 304 E N 1.104 121.454 120.200 0.251 0.000 2.324 304 E HA 0.580 4.936 4.350 0.011 0.000 0.271 304 E C 0.148 176.917 176.600 0.281 0.000 1.028 304 E CA 0.273 56.803 56.400 0.217 0.000 0.890 304 E CB 1.080 30.880 29.700 0.167 0.000 1.004 304 E HN 0.885 nan 8.360 nan 0.000 0.431 305 G N 0.518 109.433 108.800 0.192 0.000 2.328 305 G HA2 0.547 4.514 3.960 0.011 0.000 0.295 305 G HA3 0.547 4.514 3.960 0.011 0.000 0.295 305 G C -0.698 174.274 174.900 0.121 0.000 1.413 305 G CA -0.112 45.099 45.100 0.185 0.000 0.817 305 G HN 0.770 nan 8.290 nan 0.000 0.546 311 G N 1.463 110.447 108.800 0.305 0.000 2.356 311 G HA2 -0.023 3.943 3.960 0.011 0.000 0.233 311 G HA3 -0.023 3.943 3.960 0.011 0.000 0.233 311 G C -0.057 174.953 174.900 0.183 0.000 1.105 311 G CA 0.473 45.705 45.100 0.219 0.000 0.861 311 G HN 1.973 nan 8.290 nan 0.000 0.493 312 L N -3.962 117.378 121.223 0.194 0.000 3.679 312 L HA 0.706 5.053 4.340 0.011 0.000 0.342 312 L C -0.029 176.776 176.870 -0.108 0.000 1.170 312 L CA -0.374 54.484 54.840 0.031 0.000 1.221 312 L CB 0.093 42.124 42.059 -0.046 0.000 1.654 312 L HN 0.051 nan 8.230 nan 0.000 0.628 313 F N 1.617 121.581 119.950 0.024 0.000 2.415 313 F HA 0.396 4.929 4.527 0.010 0.000 0.348 313 F C 1.386 177.197 175.800 0.017 0.000 1.119 313 F CA -0.537 57.465 58.000 0.003 0.000 1.069 313 F CB 1.351 40.333 39.000 -0.030 0.000 1.124 313 F HN -0.060 nan 8.300 nan 0.000 0.472 314 D N 1.170 121.650 120.400 0.134 0.000 2.354 314 D HA -0.131 4.515 4.640 0.011 0.000 0.216 314 D C -0.262 176.105 176.300 0.112 0.000 0.970 314 D CA 1.016 55.073 54.000 0.095 0.000 0.905 314 D CB -0.083 40.748 40.800 0.051 0.000 0.903 314 D HN 0.354 nan 8.370 nan 0.000 0.508 315 D N -1.032 119.457 120.400 0.149 0.000 2.163 315 D HA 0.403 5.050 4.640 0.011 0.000 0.248 315 D C 0.761 177.097 176.300 0.059 0.000 1.035 315 D CA -0.244 53.807 54.000 0.085 0.000 0.872 315 D CB 1.794 42.624 40.800 0.051 0.000 1.183 315 D HN 0.017 nan 8.370 nan 0.000 0.445 316 A N 1.705 124.559 122.820 0.057 0.000 1.823 316 A HA -0.007 4.319 4.320 0.011 0.000 0.214 316 A C 0.881 178.346 177.584 -0.199 0.000 1.227 316 A CA 2.255 54.358 52.037 0.111 0.000 0.616 316 A CB -1.184 17.913 19.000 0.161 0.000 0.874 316 A HN 1.129 nan 8.150 nan 0.000 0.455 317 T N -3.547 110.907 114.554 -0.166 0.000 3.655 317 T HA -0.202 4.154 4.350 0.011 0.000 0.396 317 T C -0.551 173.841 174.700 -0.513 0.000 0.764 317 T CA 1.224 63.144 62.100 -0.300 0.000 2.058 317 T CB -2.947 65.707 68.868 -0.356 0.000 1.737 317 T HN 0.756 nan 8.240 nan 0.000 0.746 318 Y N 0.004 120.292 120.300 -0.020 0.000 2.425 318 Y HA 0.704 5.260 4.550 0.010 0.000 0.344 318 Y C 0.218 176.109 175.900 -0.015 0.000 0.969 318 Y CA -1.277 56.816 58.100 -0.012 0.000 1.052 318 Y CB 1.986 40.446 38.460 0.000 0.000 1.215 318 Y HN 0.322 nan 8.280 nan 0.000 0.451 319 D N 1.368 121.846 120.400 0.131 0.000 2.374 319 D HA 0.464 5.111 4.640 0.011 0.000 0.239 319 D C -1.465 174.850 176.300 0.026 0.000 0.991 319 D CA -0.487 53.546 54.000 0.055 0.000 0.960 319 D CB 1.750 42.562 40.800 0.020 0.000 1.284 319 D HN 0.579 nan 8.370 nan 0.000 0.512 320 D N -2.365 118.008 120.400 -0.044 0.000 2.763 320 D HA 0.473 5.120 4.640 0.011 0.000 0.235 320 D C -0.457 175.712 176.300 -0.218 0.000 1.334 320 D CA -0.724 53.188 54.000 -0.146 0.000 0.950 320 D CB 0.253 40.989 40.800 -0.107 0.000 1.433 320 D HN 0.290 nan 8.370 nan 0.000 0.580 321 R N 1.647 121.903 120.500 -0.408 0.000 2.207 321 R HA 0.655 5.001 4.340 0.011 0.000 0.334 321 R C 0.198 176.283 176.300 -0.360 0.000 1.013 321 R CA -0.710 55.197 56.100 -0.322 0.000 0.858 321 R CB 0.201 30.373 30.300 -0.214 0.000 1.094 321 R HN 0.436 nan 8.270 nan 0.000 0.457 325 L N 2.436 123.600 121.223 -0.098 0.000 2.307 325 L HA 0.518 4.864 4.340 0.011 0.000 0.284 325 L C -2.125 174.692 176.870 -0.089 0.000 1.023 325 L CA -1.798 52.937 54.840 -0.175 0.000 0.810 325 L CB 1.122 42.983 42.059 -0.330 0.000 1.231 325 L HN 0.165 nan 8.230 nan 0.000 0.423 326 P HA 0.275 nan 4.420 nan 0.000 0.276 326 P C -2.118 175.186 177.300 0.006 0.000 1.261 326 P CA -1.322 61.781 63.100 0.005 0.000 0.800 326 P CB 0.137 31.865 31.700 0.046 0.000 1.066 327 P HA -0.128 nan 4.420 nan 0.000 0.216 327 P C 0.266 177.583 177.300 0.029 0.000 1.153 327 P CA 1.521 64.625 63.100 0.007 0.000 0.858 327 P CB -0.159 31.542 31.700 0.002 0.000 0.789 328 S N -1.369 114.359 115.700 0.047 0.000 2.608 328 S HA 0.662 5.138 4.470 0.011 0.000 0.291 328 S C -0.708 173.996 174.600 0.173 0.000 1.146 328 S CA -0.620 57.623 58.200 0.072 0.000 1.043 328 S CB 1.058 64.277 63.200 0.032 0.000 1.037 328 S HN 0.039 nan 8.310 nan 0.000 0.520 329 F N 0.669 120.593 119.950 -0.043 0.000 2.746 329 F HA 0.525 5.059 4.527 0.011 0.000 0.311 329 F C -1.394 174.372 175.800 -0.056 0.000 1.135 329 F CA 0.065 58.032 58.000 -0.055 0.000 0.954 329 F CB 1.282 40.235 39.000 -0.079 0.000 1.276 329 F HN 1.024 nan 8.300 nan 0.000 0.440 330 S N 4.717 119.827 115.700 -0.984 0.000 2.849 330 S HA 0.341 4.817 4.470 0.011 0.000 0.141 330 S C -1.355 172.787 174.600 -0.763 0.000 1.109 330 S CA -0.684 57.124 58.200 -0.654 0.000 1.106 330 S CB 0.052 63.113 63.200 -0.232 0.000 1.637 330 S HN 0.830 nan 8.310 nan 0.000 0.457 331 L N 1.996 122.589 121.223 -1.049 0.000 2.483 331 L HA 0.596 4.942 4.340 0.011 0.000 0.277 331 L C 0.049 176.753 176.870 -0.277 0.000 1.248 331 L CA 1.324 55.843 54.840 -0.534 0.000 0.825 331 L CB 0.905 42.830 42.059 -0.224 0.000 1.096 331 L HN 0.732 nan 8.230 nan 0.000 0.512 332 S N 3.455 119.087 115.700 -0.115 0.000 2.387 332 S HA 0.411 4.888 4.470 0.011 0.000 0.211 332 S C -0.894 173.826 174.600 0.201 0.000 1.055 332 S CA -0.643 57.578 58.200 0.034 0.000 1.133 332 S CB 0.308 63.645 63.200 0.228 0.000 1.235 332 S HN 0.439 nan 8.310 nan 0.000 0.425 333 L N 3.168 124.425 121.223 0.056 0.000 2.319 333 L HA 0.578 4.924 4.340 0.011 0.000 0.280 333 L C -0.856 176.042 176.870 0.047 0.000 1.099 333 L CA -0.126 54.799 54.840 0.141 0.000 0.828 333 L CB 0.065 42.199 42.059 0.126 0.000 1.150 333 L HN 0.409 nan 8.230 nan 0.000 0.442 334 F N 0.434 120.410 119.950 0.044 0.000 2.546 334 F HA 0.459 4.992 4.527 0.010 0.000 0.320 334 F C 0.706 176.549 175.800 0.072 0.000 1.076 334 F CA -0.423 57.605 58.000 0.047 0.000 0.928 334 F CB 2.059 41.078 39.000 0.032 0.000 1.189 334 F HN 0.409 nan 8.300 nan 0.000 0.465 335 S N -0.145 115.680 115.700 0.209 0.000 2.607 335 S HA 0.139 4.615 4.470 0.011 0.000 0.272 335 S C -0.311 174.393 174.600 0.173 0.000 1.166 335 S CA -0.699 57.603 58.200 0.170 0.000 1.021 335 S CB 0.328 63.603 63.200 0.125 0.000 1.113 335 S HN 0.480 nan 8.310 nan 0.000 0.531 336 D N 1.671 122.157 120.400 0.143 0.000 2.948 336 D HA 0.251 4.897 4.640 0.011 0.000 0.241 336 D C 0.271 176.637 176.300 0.111 0.000 1.198 336 D CA 0.160 54.235 54.000 0.125 0.000 0.926 336 D CB -0.835 40.037 40.800 0.120 0.000 1.151 336 D HN 0.521 nan 8.370 nan 0.000 0.441 337 G N 0.632 109.509 108.800 0.127 0.000 3.102 337 G HA2 0.444 4.410 3.960 0.011 0.000 0.345 337 G HA3 0.444 4.410 3.960 0.011 0.000 0.345 337 G C -0.155 174.803 174.900 0.097 0.000 1.200 337 G CA -0.400 44.766 45.100 0.111 0.000 1.163 337 G HN 0.063 nan 8.290 nan 0.000 0.465 338 I N 2.299 122.907 120.570 0.062 0.000 2.577 338 I HA 0.564 4.740 4.170 0.011 0.000 0.305 338 I C 0.505 176.630 176.117 0.014 0.000 0.986 338 I CA -0.546 60.772 61.300 0.030 0.000 1.189 338 I CB 1.672 39.687 38.000 0.025 0.000 1.355 338 I HN 0.701 nan 8.210 nan 0.000 0.476 345 A N -0.463 122.338 122.820 -0.032 0.000 5.823 345 A HA 0.241 4.568 4.320 0.011 0.000 0.273 345 A C 2.261 179.836 177.584 -0.015 0.000 2.094 345 A CA 3.770 55.794 52.037 -0.021 0.000 0.713 345 A CB -2.050 16.940 19.000 -0.016 0.000 1.132 345 A HN 2.852 nan 8.150 nan 0.000 0.363 346 T N -4.097 110.452 114.554 -0.009 0.000 6.387 346 T HA 0.069 4.426 4.350 0.011 0.000 0.290 346 T C 0.220 174.916 174.700 -0.007 0.000 1.901 346 T CA 2.451 64.547 62.100 -0.006 0.000 3.035 346 T CB -2.137 66.727 68.868 -0.006 0.000 1.917 346 T HN 2.607 nan 8.240 nan 0.000 1.121 347 L N -0.887 120.331 121.223 -0.009 0.000 3.141 347 L HA 0.581 4.927 4.340 0.011 0.000 0.254 347 L C 0.651 177.513 176.870 -0.013 0.000 0.951 347 L CA 0.207 55.041 54.840 -0.010 0.000 1.138 347 L CB 0.972 43.024 42.059 -0.012 0.000 1.685 347 L HN 0.141 nan 8.230 nan 0.000 0.556 348 K N 2.969 123.363 120.400 -0.010 0.000 2.077 348 K HA -0.250 4.077 4.320 0.011 0.000 0.213 348 K C 1.394 177.980 176.600 -0.022 0.000 1.051 348 K CA 2.754 59.034 56.287 -0.011 0.000 0.929 348 K CB 0.010 32.506 32.500 -0.007 0.000 0.715 348 K HN 0.778 nan 8.250 nan 0.000 0.451 349 E N -0.740 119.445 120.200 -0.025 0.000 2.077 349 E HA -0.189 4.167 4.350 0.011 0.000 0.193 349 E C 2.161 178.737 176.600 -0.039 0.000 0.989 349 E CA 1.774 58.152 56.400 -0.036 0.000 0.800 349 E CB -0.503 29.178 29.700 -0.032 0.000 0.746 349 E HN 0.364 nan 8.360 nan 0.000 0.452 350 K N 1.289 121.671 120.400 -0.029 0.000 2.057 350 K HA -0.113 4.214 4.320 0.011 0.000 0.206 350 K C 1.912 178.494 176.600 -0.030 0.000 1.050 350 K CA 1.669 57.940 56.287 -0.027 0.000 0.935 350 K CB -0.801 31.686 32.500 -0.022 0.000 0.715 350 K HN 0.243 nan 8.250 nan 0.000 0.439 351 E N -0.453 119.730 120.200 -0.029 0.000 2.502 351 E HA 0.253 4.609 4.350 0.011 0.000 0.194 351 E C 1.460 178.042 176.600 -0.031 0.000 1.062 351 E CA 0.723 57.104 56.400 -0.031 0.000 0.867 351 E CB -0.014 29.670 29.700 -0.026 0.000 0.888 351 E HN 0.498 nan 8.360 nan 0.000 0.510 352 A N -0.943 121.853 122.820 -0.041 0.000 2.252 352 A HA 0.210 4.536 4.320 0.011 0.000 0.213 352 A C 1.601 179.130 177.584 -0.091 0.000 1.188 352 A CA 0.223 52.222 52.037 -0.064 0.000 0.863 352 A CB 0.436 19.384 19.000 -0.087 0.000 0.893 352 A HN 0.118 nan 8.150 nan 0.000 0.495 353 S N -0.740 114.928 115.700 -0.053 0.000 2.749 353 S HA 0.223 4.700 4.470 0.011 0.000 0.246 353 S C 0.867 175.482 174.600 0.024 0.000 1.023 353 S CA -0.197 57.992 58.200 -0.019 0.000 1.012 353 S CB 0.355 63.528 63.200 -0.044 0.000 0.942 353 S HN 0.364 nan 8.310 nan 0.000 0.531 354 L N 2.420 123.646 121.223 0.005 0.000 2.316 354 L HA 0.356 4.703 4.340 0.011 0.000 0.207 354 L C -1.643 175.206 176.870 -0.035 0.000 1.070 354 L CA 0.736 55.565 54.840 -0.018 0.000 0.820 354 L CB -0.805 41.229 42.059 -0.041 0.000 0.992 354 L HN -0.022 nan 8.230 nan 0.000 0.466 355 P HA -0.202 nan 4.420 nan 0.000 0.220 355 P C 1.000 178.222 177.300 -0.130 0.000 1.144 355 P CA 1.623 64.642 63.100 -0.136 0.000 0.800 355 P CB -0.029 31.571 31.700 -0.166 0.000 0.772 356 E N -1.249 118.939 120.200 -0.019 0.000 2.230 356 E HA -0.110 4.246 4.350 0.011 0.000 0.192 356 E C 2.148 178.740 176.600 -0.013 0.000 0.987 356 E CA 0.841 57.213 56.400 -0.047 0.000 0.841 356 E CB -1.088 28.644 29.700 0.052 0.000 0.783 356 E HN 0.153 nan 8.360 nan 0.000 0.481 357 Q N 1.058 120.856 119.800 -0.002 0.000 2.389 357 Q HA 0.174 4.520 4.340 0.011 0.000 0.204 357 Q C 2.105 178.093 176.000 -0.020 0.000 0.944 357 Q CA 1.114 56.917 55.803 -0.000 0.000 0.908 357 Q CB -0.190 28.548 28.738 -0.000 0.000 1.002 357 Q HN 0.256 nan 8.270 nan 0.000 0.493 358 V N -0.180 119.699 119.914 -0.057 0.000 3.174 358 V HA 0.106 4.233 4.120 0.011 0.000 0.254 358 V C 2.688 178.733 176.094 -0.081 0.000 1.120 358 V CA 1.171 63.420 62.300 -0.084 0.000 1.114 358 V CB 0.039 31.776 31.823 -0.143 0.000 0.756 358 V HN 0.671 nan 8.190 nan 0.000 0.467 359 A N 0.510 123.278 122.820 -0.086 0.000 1.872 359 A HA 0.009 4.336 4.320 0.011 0.000 0.214 359 A C 2.395 179.954 177.584 -0.042 0.000 1.187 359 A CA 1.759 53.742 52.037 -0.091 0.000 0.614 359 A CB -0.648 18.290 19.000 -0.103 0.000 0.826 359 A HN 0.505 nan 8.150 nan 0.000 0.442 360 A N -0.136 122.752 122.820 0.113 0.000 1.933 360 A HA 0.197 4.523 4.320 0.011 0.000 0.218 360 A C 2.435 180.127 177.584 0.180 0.000 1.175 360 A CA 1.940 54.178 52.037 0.336 0.000 0.628 360 A CB -0.865 18.270 19.000 0.226 0.000 0.814 360 A HN 1.008 nan 8.150 nan 0.000 0.444 361 A N -0.192 122.663 122.820 0.058 0.000 1.968 361 A HA 0.354 4.680 4.320 0.011 0.000 0.217 361 A C 1.629 179.207 177.584 -0.010 0.000 1.169 361 A CA 1.058 53.115 52.037 0.032 0.000 0.638 361 A CB -1.156 17.856 19.000 0.021 0.000 0.812 361 A HN 0.755 nan 8.150 nan 0.000 0.446 362 G N -1.520 107.242 108.800 -0.064 0.000 2.606 362 G HA2 0.395 4.361 3.960 0.011 0.000 0.252 362 G HA3 0.395 4.361 3.960 0.011 0.000 0.252 362 G C 0.734 175.506 174.900 -0.213 0.000 1.206 362 G CA -0.004 45.040 45.100 -0.093 0.000 0.861 362 G HN 0.628 nan 8.290 nan 0.000 0.561 363 G N -0.917 107.781 108.800 -0.170 0.000 3.397 363 G HA2 0.352 4.319 3.960 0.011 0.000 0.248 363 G HA3 0.352 4.319 3.960 0.011 0.000 0.248 363 G C 1.000 175.702 174.900 -0.330 0.000 1.284 363 G CA 0.747 45.722 45.100 -0.208 0.000 1.570 363 G HN 1.040 nan 8.290 nan 0.000 0.587 364 T N -1.096 113.094 114.554 -0.607 0.000 12.127 364 T HA -0.391 3.965 4.350 0.011 0.000 0.407 364 T C 1.344 175.833 174.700 -0.351 0.000 1.530 364 T CA 2.380 64.046 62.100 -0.724 0.000 2.499 364 T CB -1.188 67.360 68.868 -0.532 0.000 2.756 364 T HN 1.211 nan 8.240 nan 0.000 0.804 365 L N -2.718 118.373 121.223 -0.220 0.000 2.726 365 L HA 0.643 4.989 4.340 0.011 0.000 0.287 365 L C 0.956 177.778 176.870 -0.081 0.000 1.047 365 L CA 0.863 55.627 54.840 -0.127 0.000 1.304 365 L CB -0.084 41.894 42.059 -0.134 0.000 2.440 365 L HN 0.032 nan 8.230 nan 0.000 0.569 366 D N 0.481 120.827 120.400 -0.089 0.000 2.369 366 D HA 0.258 4.904 4.640 0.011 0.000 0.211 366 D C 1.839 178.108 176.300 -0.051 0.000 1.077 366 D CA 0.988 54.951 54.000 -0.061 0.000 0.842 366 D CB 0.725 41.487 40.800 -0.063 0.000 0.947 366 D HN 0.395 nan 8.370 nan 0.000 0.509 367 G N 0.269 109.030 108.800 -0.064 0.000 2.496 367 G HA2 -0.123 3.843 3.960 0.011 0.000 0.214 367 G HA3 -0.123 3.843 3.960 0.011 0.000 0.214 367 G C 1.053 175.958 174.900 0.008 0.000 1.234 367 G CA 0.359 45.431 45.100 -0.047 0.000 0.807 367 G HN 0.274 nan 8.290 nan 0.000 0.543 368 L N 0.844 122.108 121.223 0.068 0.000 2.640 368 L HA 0.379 4.725 4.340 0.011 0.000 0.230 368 L C 2.952 179.998 176.870 0.293 0.000 1.123 368 L CA 0.784 55.778 54.840 0.256 0.000 0.900 368 L CB -0.083 42.138 42.059 0.271 0.000 1.146 368 L HN 0.308 nan 8.230 nan 0.000 0.484 369 R N -0.656 119.925 120.500 0.134 0.000 2.075 369 R HA 0.028 4.374 4.340 0.011 0.000 0.220 369 R C 1.951 178.299 176.300 0.080 0.000 1.118 369 R CA 1.172 57.346 56.100 0.123 0.000 0.986 369 R CB -0.767 29.572 30.300 0.064 0.000 0.884 369 R HN 0.338 nan 8.270 nan 0.000 0.439 370 Q N 0.038 119.849 119.800 0.019 0.000 2.444 370 Q HA 0.161 4.507 4.340 0.011 0.000 0.206 370 Q C 1.491 177.447 176.000 -0.073 0.000 0.948 370 Q CA 0.945 56.735 55.803 -0.021 0.000 0.946 370 Q CB 0.216 28.932 28.738 -0.036 0.000 1.027 370 Q HN 0.384 nan 8.270 nan 0.000 0.513 371 V N -0.598 119.244 119.914 -0.120 0.000 3.125 371 V HA 0.060 4.186 4.120 0.011 0.000 0.249 371 V C 0.295 176.048 176.094 -0.569 0.000 1.113 371 V CA 0.906 62.982 62.300 -0.374 0.000 1.106 371 V CB -0.075 31.432 31.823 -0.528 0.000 0.768 371 V HN 0.278 nan 8.190 nan 0.000 0.468 372 F N -0.172 119.777 119.950 -0.002 0.000 2.698 372 F HA 0.476 5.009 4.527 0.010 0.000 0.304 372 F C 1.652 177.458 175.800 0.010 0.000 1.108 372 F CA 0.408 58.410 58.000 0.005 0.000 1.263 372 F CB 0.352 39.356 39.000 0.007 0.000 1.013 372 F HN 0.070 nan 8.300 nan 0.000 0.532 373 G N 0.267 109.131 108.800 0.105 0.000 2.651 373 G HA2 0.042 4.009 3.960 0.011 0.000 0.207 373 G HA3 0.042 4.009 3.960 0.011 0.000 0.207 373 G C 1.415 176.337 174.900 0.036 0.000 1.131 373 G CA 0.314 45.459 45.100 0.074 0.000 0.816 373 G HN 0.271 nan 8.290 nan 0.000 0.534 374 L N -0.278 120.948 121.223 0.004 0.000 2.418 374 L HA 0.554 4.900 4.340 0.011 0.000 0.218 374 L C 2.542 179.408 176.870 -0.007 0.000 1.125 374 L CA 1.220 56.054 54.840 -0.009 0.000 0.835 374 L CB -0.751 41.290 42.059 -0.029 0.000 0.953 374 L HN 0.091 nan 8.230 nan 0.000 0.454 375 A N 0.766 123.583 122.820 -0.004 0.000 1.845 375 A HA -0.093 4.234 4.320 0.011 0.000 0.215 375 A C 1.042 178.646 177.584 0.033 0.000 1.195 375 A CA 1.490 53.532 52.037 0.008 0.000 0.616 375 A CB -0.848 18.169 19.000 0.029 0.000 0.832 375 A HN 0.653 nan 8.150 nan 0.000 0.443 376 N N 0.146 118.878 118.700 0.054 0.000 2.706 376 N HA 0.458 5.205 4.740 0.011 0.000 0.240 376 N C -0.010 175.522 175.510 0.037 0.000 1.039 376 N CA -0.217 52.861 53.050 0.046 0.000 0.888 376 N CB 1.128 39.650 38.487 0.058 0.000 1.128 376 N HN 0.252 nan 8.380 nan 0.000 0.512 377 L N 0.846 122.084 121.223 0.024 0.000 2.552 377 L HA 0.150 4.497 4.340 0.011 0.000 0.227 377 L C 1.247 178.126 176.870 0.015 0.000 1.146 377 L CA 0.027 54.878 54.840 0.018 0.000 0.858 377 L CB -0.283 41.783 42.059 0.012 0.000 0.969 377 L HN 0.437 nan 8.230 nan 0.000 0.451 378 A N 1.752 124.582 122.820 0.016 0.000 2.531 378 A HA 0.072 4.399 4.320 0.011 0.000 0.236 378 A C 0.661 178.248 177.584 0.005 0.000 1.062 378 A CA -0.342 51.702 52.037 0.011 0.000 0.760 378 A CB 0.034 19.043 19.000 0.014 0.000 0.995 378 A HN 0.368 nan 8.150 nan 0.000 0.501 379 E N 3.179 123.376 120.200 -0.005 0.000 2.384 379 E HA 0.208 4.564 4.350 0.011 0.000 0.266 379 E C -0.635 175.949 176.600 -0.028 0.000 1.012 379 E CA 0.069 56.453 56.400 -0.026 0.000 0.901 379 E CB 0.384 30.058 29.700 -0.043 0.000 0.967 379 E HN 0.452 nan 8.360 nan 0.000 0.435 380 M N 2.642 122.220 119.600 -0.038 0.000 2.472 380 M HA 0.361 4.847 4.480 0.011 0.000 0.331 380 M C -2.298 173.970 176.300 -0.055 0.000 1.170 380 M CA -2.872 52.414 55.300 -0.024 0.000 1.009 380 M CB 0.630 33.231 32.600 0.001 0.000 1.672 380 M HN 0.207 nan 8.290 nan 0.000 0.453 381 P HA 0.061 nan 4.420 nan 0.000 0.262 381 P C -0.378 176.935 177.300 0.021 0.000 1.182 381 P CA 0.613 63.719 63.100 0.009 0.000 0.761 381 P CB 0.186 31.915 31.700 0.049 0.000 0.795 382 D N 1.867 122.304 120.400 0.062 0.000 10.912 382 D HA -0.162 4.485 4.640 0.011 0.000 0.354 382 D C -0.785 175.520 176.300 0.008 0.000 3.124 382 D CA 0.688 54.764 54.000 0.127 0.000 2.650 382 D CB -0.110 40.774 40.800 0.140 0.000 1.178 382 D HN 0.312 nan 8.370 nan 0.000 0.937 383 D N 0.801 121.239 120.400 0.062 0.000 2.399 383 D HA 0.358 5.005 4.640 0.011 0.000 0.241 383 D C 0.256 176.591 176.300 0.058 0.000 1.133 383 D CA 0.115 54.139 54.000 0.041 0.000 0.890 383 D CB 0.671 41.522 40.800 0.085 0.000 1.201 383 D HN 0.408 nan 8.370 nan 0.000 0.432 384 I N 0.277 120.875 120.570 0.046 0.000 2.418 384 I HA 0.544 4.720 4.170 0.011 0.000 0.287 384 I C -1.420 174.727 176.117 0.049 0.000 1.008 384 I CA -0.391 60.946 61.300 0.062 0.000 1.104 384 I CB 1.062 39.100 38.000 0.063 0.000 1.264 384 I HN 0.353 nan 8.210 nan 0.000 0.438 385 A N 7.420 130.265 122.820 0.043 0.000 2.572 385 A HA 0.837 5.163 4.320 0.011 0.000 0.295 385 A C -1.653 175.874 177.584 -0.095 0.000 1.072 385 A CA -0.570 51.462 52.037 -0.009 0.000 0.691 385 A CB 1.763 20.763 19.000 -0.000 0.000 1.291 385 A HN 0.764 nan 8.150 nan 0.000 0.404 386 L N -0.682 120.426 121.223 -0.191 0.000 2.359 386 L HA 1.001 5.347 4.340 0.011 0.000 0.256 386 L C -1.050 175.654 176.870 -0.276 0.000 1.026 386 L CA -1.000 53.577 54.840 -0.437 0.000 0.828 386 L CB 1.877 43.425 42.059 -0.852 0.000 1.406 386 L HN 0.807 nan 8.230 nan 0.000 0.413 387 L N 1.336 122.368 121.223 -0.319 0.000 2.620 387 L HA 0.734 5.080 4.340 0.011 0.000 0.261 387 L C -1.707 175.033 176.870 -0.216 0.000 0.978 387 L CA -0.147 54.599 54.840 -0.158 0.000 0.897 387 L CB 1.716 43.738 42.059 -0.061 0.000 1.207 387 L HN 0.474 nan 8.230 nan 0.000 0.425 388 V N 5.268 125.052 119.914 -0.217 0.000 2.370 388 V HA 0.464 4.590 4.120 0.011 0.000 0.283 388 V C 0.312 176.230 176.094 -0.294 0.000 1.023 388 V CA -0.527 61.631 62.300 -0.236 0.000 0.857 388 V CB 1.435 33.145 31.823 -0.188 0.000 0.985 388 V HN 0.705 nan 8.190 nan 0.000 0.443 389 L N 4.611 125.609 121.223 -0.374 0.000 2.543 389 L HA 0.850 5.196 4.340 0.011 0.000 0.231 389 L C 0.359 177.030 176.870 -0.331 0.000 1.194 389 L CA 0.693 55.246 54.840 -0.477 0.000 0.823 389 L CB 1.796 43.524 42.059 -0.551 0.000 1.374 389 L HN 0.982 nan 8.230 nan 0.000 0.507 390 S N 0.727 116.254 115.700 -0.289 0.000 2.606 390 S HA 0.547 5.023 4.470 0.011 0.000 0.290 390 S C -1.003 173.534 174.600 -0.106 0.000 1.103 390 S CA -1.056 57.044 58.200 -0.168 0.000 0.870 390 S CB 0.926 64.036 63.200 -0.150 0.000 1.077 390 S HN 0.841 nan 8.310 nan 0.000 0.448 391 R N 2.050 122.531 120.500 -0.031 0.000 3.009 391 R HA 0.446 4.792 4.340 0.011 0.000 0.278 391 R C -1.655 174.653 176.300 0.013 0.000 1.515 391 R CA -0.102 55.993 56.100 -0.008 0.000 1.055 391 R CB 0.099 30.410 30.300 0.019 0.000 1.345 391 R HN 1.056 nan 8.270 nan 0.000 0.421 392 N N 0.000 118.698 118.700 -0.004 0.000 1.763 392 N HA 0.000 4.746 4.740 0.011 0.000 0.220 392 N CA 0.000 53.053 53.050 0.004 0.000 0.885 392 N CB 0.000 38.498 38.487 0.019 0.000 1.341 392 N HN 0.000 nan 8.380 nan 0.000 0.667