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 2b37_1_B DATA FIRST_RESID 2 DATA SEQUENCE TGLLDGKRIL VSGIITDSSI AFHIARVAQE QGAQLVLTGF DRLRLIQRIT DATA SEQUENCE DRLPAKAPLL ELDVQNEEHL ASLAGRVTEA IGAGNKLDGV VHSIGFMPQT DATA SEQUENCE GMGINPFFDA PYADVSKGIH ISAYSYASMA KALLPIMNPG GSIVGMDFDP DATA SEQUENCE SRAMPAYNWM TVAKSALESV NRFVAREAGK YGVRSNLVAA GPIRTXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXEG WDQRAPIGWN MKDATPVAKT VCALLSDWLP DATA SEQUENCE ATTGDIIYAD GGAHTQLL 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.720 174.700 0.034 0.000 1.109 2 T CA 0.000 62.118 62.100 0.030 0.000 1.349 2 T CB 0.000 68.890 68.868 0.036 0.000 0.612 3 G N -0.534 108.287 108.800 0.035 0.000 2.588 3 G HA2 0.510 4.470 3.960 0.000 0.000 0.278 3 G HA3 0.510 4.470 3.960 0.000 0.000 0.278 3 G C 0.574 175.511 174.900 0.062 0.000 1.307 3 G CA -0.429 44.693 45.100 0.037 0.000 1.016 3 G HN 0.845 nan 8.290 nan 0.000 0.503 4 L N -1.259 120.003 121.223 0.066 0.000 2.463 4 L HA 0.337 4.677 4.340 0.000 0.000 0.219 4 L C 0.806 177.747 176.870 0.117 0.000 1.088 4 L CA 0.618 55.524 54.840 0.110 0.000 0.849 4 L CB -0.018 42.089 42.059 0.080 0.000 1.012 4 L HN 0.236 nan 8.230 nan 0.000 0.468 5 L N 0.782 122.050 121.223 0.075 0.000 3.141 5 L HA 0.303 4.643 4.340 0.000 0.000 0.263 5 L C -0.463 176.433 176.870 0.043 0.000 1.312 5 L CA -0.305 54.572 54.840 0.060 0.000 1.012 5 L CB 0.037 42.124 42.059 0.047 0.000 1.408 5 L HN -0.019 nan 8.230 nan 0.000 0.559 6 D N 0.832 121.261 120.400 0.048 0.000 2.358 6 D HA 0.405 5.045 4.640 0.000 0.000 0.258 6 D C 1.402 177.718 176.300 0.026 0.000 1.223 6 D CA 1.122 55.143 54.000 0.035 0.000 0.886 6 D CB 0.642 41.467 40.800 0.041 0.000 1.120 6 D HN 0.457 nan 8.370 nan 0.000 0.482 7 G N 3.462 112.273 108.800 0.019 0.000 2.179 7 G HA2 -0.301 3.659 3.960 0.000 0.000 0.257 7 G HA3 -0.301 3.659 3.960 0.000 0.000 0.257 7 G C 0.080 174.987 174.900 0.012 0.000 1.010 7 G CA 0.179 45.286 45.100 0.013 0.000 0.736 7 G HN 0.538 nan 8.290 nan 0.000 0.513 8 K N 0.006 120.415 120.400 0.015 0.000 2.185 8 K HA 0.495 4.815 4.320 0.000 0.000 0.269 8 K C 0.436 177.042 176.600 0.010 0.000 0.987 8 K CA -0.755 55.540 56.287 0.013 0.000 0.865 8 K CB 1.393 33.904 32.500 0.019 0.000 1.090 8 K HN 0.178 nan 8.250 nan 0.000 0.450 9 R N 2.647 123.150 120.500 0.006 0.000 2.202 9 R HA 0.307 4.647 4.340 0.000 0.000 0.334 9 R C -0.581 175.720 176.300 0.003 0.000 1.036 9 R CA -0.556 55.545 56.100 0.003 0.000 0.878 9 R CB 0.381 30.681 30.300 0.000 0.000 1.067 9 R HN 0.348 nan 8.270 nan 0.000 0.457 10 I N 3.463 124.035 120.570 0.004 0.000 2.474 10 I HA 0.271 4.441 4.170 0.000 0.000 0.294 10 I C -0.546 175.574 176.117 0.005 0.000 1.005 10 I CA -0.704 60.600 61.300 0.007 0.000 1.113 10 I CB 1.887 39.895 38.000 0.013 0.000 1.289 10 I HN 0.458 nan 8.210 nan 0.000 0.436 11 L N 7.104 128.330 121.223 0.006 0.000 2.276 11 L HA 0.684 5.024 4.340 0.000 0.000 0.286 11 L C -1.161 175.720 176.870 0.020 0.000 1.061 11 L CA -0.327 54.517 54.840 0.008 0.000 0.807 11 L CB 0.917 42.978 42.059 0.003 0.000 1.177 11 L HN 0.347 nan 8.230 nan 0.000 0.429 12 V N 5.007 124.933 119.914 0.020 0.000 2.409 12 V HA 0.384 4.504 4.120 0.000 0.000 0.290 12 V C 0.164 176.278 176.094 0.033 0.000 1.017 12 V CA -0.273 62.045 62.300 0.029 0.000 0.841 12 V CB 1.502 33.336 31.823 0.020 0.000 1.003 12 V HN 0.967 nan 8.190 nan 0.000 0.426 13 S N 3.518 119.240 115.700 0.037 0.000 2.623 13 S HA 0.843 5.313 4.470 0.000 0.000 0.278 13 S C 1.228 175.844 174.600 0.028 0.000 1.148 13 S CA 0.355 58.573 58.200 0.030 0.000 1.028 13 S CB 1.459 64.669 63.200 0.016 0.000 1.145 13 S HN 2.081 nan 8.310 nan 0.000 0.523 14 G N -0.151 108.660 108.800 0.018 0.000 2.320 14 G HA2 -0.238 3.722 3.960 0.000 0.000 0.242 14 G HA3 -0.238 3.722 3.960 0.000 0.000 0.242 14 G C 0.190 175.128 174.900 0.064 0.000 1.033 14 G CA 0.100 45.212 45.100 0.020 0.000 0.620 14 G HN 0.865 nan 8.290 nan 0.000 0.517 15 I N 0.899 121.520 120.570 0.085 0.000 2.752 15 I HA 0.220 4.390 4.170 0.000 0.000 0.289 15 I C 1.447 177.619 176.117 0.091 0.000 1.197 15 I CA 1.002 62.371 61.300 0.114 0.000 1.432 15 I CB 0.786 38.876 38.000 0.149 0.000 1.359 15 I HN 0.262 nan 8.210 nan 0.000 0.571 16 I N 4.019 124.629 120.570 0.067 0.000 5.010 16 I HA 0.044 4.215 4.170 0.000 0.000 0.329 16 I C 0.506 176.614 176.117 -0.016 0.000 1.229 16 I CA 0.761 62.085 61.300 0.041 0.000 1.399 16 I CB 0.790 38.826 38.000 0.061 0.000 1.459 16 I HN 0.772 nan 8.210 nan 0.000 0.500 17 T N -2.565 111.950 114.554 -0.065 0.000 2.696 17 T HA 0.263 4.613 4.350 0.000 0.000 0.291 17 T C 0.399 174.835 174.700 -0.440 0.000 1.095 17 T CA 0.109 62.099 62.100 -0.184 0.000 1.026 17 T CB 0.836 69.628 68.868 -0.127 0.000 1.390 17 T HN 0.205 nan 8.240 nan 0.000 0.513 18 D N 0.361 120.373 120.400 -0.647 0.000 2.234 18 D HA -0.047 4.593 4.640 0.000 0.000 0.205 18 D C 1.602 177.564 176.300 -0.563 0.000 0.962 18 D CA 0.730 53.990 54.000 -1.233 0.000 0.855 18 D CB -0.279 39.997 40.800 -0.874 0.000 0.951 18 D HN 0.380 nan 8.370 nan 0.000 0.500 19 S N 0.202 115.792 115.700 -0.183 0.000 2.406 19 S HA -0.078 4.392 4.470 0.000 0.000 0.228 19 S C 1.169 175.879 174.600 0.184 0.000 1.020 19 S CA 0.053 58.307 58.200 0.090 0.000 0.965 19 S CB -0.199 63.017 63.200 0.028 0.000 0.798 19 S HN 0.288 nan 8.310 nan 0.000 0.488 20 S N 1.844 117.586 115.700 0.069 0.000 2.626 20 S HA 0.028 4.498 4.470 0.000 0.000 0.303 20 S C 1.496 176.244 174.600 0.246 0.000 1.256 20 S CA -0.401 57.874 58.200 0.126 0.000 1.069 20 S CB -0.208 63.039 63.200 0.080 0.000 0.807 20 S HN 0.185 nan 8.310 nan 0.000 0.500 21 I N 4.808 125.502 120.570 0.208 0.000 2.145 21 I HA -0.290 3.880 4.170 0.000 0.000 0.244 21 I C 2.638 178.882 176.117 0.211 0.000 1.075 21 I CA 2.132 63.563 61.300 0.218 0.000 1.332 21 I CB -2.113 35.975 38.000 0.146 0.000 1.033 21 I HN 0.808 nan 8.210 nan 0.000 0.410 22 A N 0.578 123.493 122.820 0.159 0.000 1.940 22 A HA -0.276 4.044 4.320 0.000 0.000 0.219 22 A C 2.304 179.963 177.584 0.125 0.000 1.176 22 A CA 1.689 53.800 52.037 0.123 0.000 0.631 22 A CB -1.085 17.972 19.000 0.096 0.000 0.814 22 A HN 0.418 nan 8.150 nan 0.000 0.446 23 F N 0.391 120.333 119.950 -0.013 0.000 2.069 23 F HA -0.236 4.292 4.527 0.000 0.000 0.298 23 F C 2.303 178.023 175.800 -0.134 0.000 1.113 23 F CA 2.501 60.434 58.000 -0.111 0.000 1.214 23 F CB -0.567 38.302 39.000 -0.218 0.000 0.978 23 F HN 0.417 nan 8.300 nan 0.000 0.474 24 H N -0.216 118.951 119.070 0.162 0.000 2.387 24 H HA -0.109 4.447 4.556 0.000 0.000 0.299 24 H C 2.282 177.596 175.328 -0.023 0.000 1.090 24 H CA 2.033 58.108 56.048 0.045 0.000 1.332 24 H CB -0.329 29.498 29.762 0.108 0.000 1.386 24 H HN 0.307 nan 8.280 nan 0.000 0.516 25 I N 0.300 120.937 120.570 0.111 0.000 2.179 25 I HA -0.292 3.878 4.170 0.000 0.000 0.242 25 I C 2.677 178.791 176.117 -0.005 0.000 1.088 25 I CA 1.035 62.371 61.300 0.061 0.000 1.357 25 I CB -0.370 37.674 38.000 0.074 0.000 1.051 25 I HN 0.342 nan 8.210 nan 0.000 0.409 26 A N 0.749 123.533 122.820 -0.058 0.000 1.858 26 A HA -0.256 4.064 4.320 0.000 0.000 0.216 26 A C 2.438 179.937 177.584 -0.141 0.000 1.190 26 A CA 1.849 53.827 52.037 -0.099 0.000 0.617 26 A CB -0.750 18.170 19.000 -0.134 0.000 0.827 26 A HN 0.342 nan 8.150 nan 0.000 0.443 27 R N -0.409 119.942 120.500 -0.249 0.000 2.113 27 R HA -0.179 4.161 4.340 0.000 0.000 0.244 27 R C 1.894 178.131 176.300 -0.105 0.000 1.142 27 R CA 2.293 58.245 56.100 -0.246 0.000 0.953 27 R CB -0.477 29.628 30.300 -0.325 0.000 0.860 27 R HN 0.337 nan 8.270 nan 0.000 0.438 28 V N 0.560 120.445 119.914 -0.050 0.000 2.453 28 V HA -0.119 4.001 4.120 0.000 0.000 0.247 28 V C 2.478 178.566 176.094 -0.011 0.000 1.048 28 V CA 1.586 63.879 62.300 -0.011 0.000 1.049 28 V CB -0.607 31.227 31.823 0.019 0.000 0.672 28 V HN 0.544 nan 8.190 nan 0.000 0.457 29 A N -0.381 122.430 122.820 -0.014 0.000 1.908 29 A HA -0.308 4.012 4.320 0.000 0.000 0.218 29 A C 2.202 179.779 177.584 -0.011 0.000 1.181 29 A CA 2.127 54.161 52.037 -0.004 0.000 0.627 29 A CB -0.458 18.540 19.000 -0.005 0.000 0.818 29 A HN 0.634 nan 8.150 nan 0.000 0.445 30 Q N -0.733 119.048 119.800 -0.031 0.000 2.046 30 Q HA -0.187 4.153 4.340 0.000 0.000 0.200 30 Q C 1.962 177.951 176.000 -0.019 0.000 0.975 30 Q CA 1.475 57.260 55.803 -0.029 0.000 0.836 30 Q CB -0.265 28.444 28.738 -0.049 0.000 0.896 30 Q HN 0.770 nan 8.270 nan 0.000 0.428 31 E N 0.616 120.803 120.200 -0.022 0.000 2.187 31 E HA -0.195 4.155 4.350 0.000 0.000 0.199 31 E C 1.218 177.817 176.600 -0.001 0.000 1.004 31 E CA 0.754 57.147 56.400 -0.011 0.000 0.813 31 E CB 0.079 29.773 29.700 -0.010 0.000 0.736 31 E HN 0.240 nan 8.360 nan 0.000 0.468 32 Q N -0.459 119.343 119.800 0.003 0.000 2.225 32 Q HA 0.117 4.457 4.340 0.000 0.000 0.222 32 Q C 0.659 176.669 176.000 0.017 0.000 0.887 32 Q CA 0.474 56.285 55.803 0.014 0.000 0.958 32 Q CB 0.593 29.344 28.738 0.023 0.000 1.058 32 Q HN 0.390 nan 8.270 nan 0.000 0.459 33 G N 0.689 109.494 108.800 0.009 0.000 2.225 33 G HA2 -0.287 3.673 3.960 0.000 0.000 0.267 33 G HA3 -0.287 3.673 3.960 0.000 0.000 0.267 33 G C 0.189 175.095 174.900 0.009 0.000 1.024 33 G CA 0.370 45.476 45.100 0.009 0.000 0.784 33 G HN 0.568 nan 8.290 nan 0.000 0.507 34 A N -0.603 122.221 122.820 0.006 0.000 2.301 34 A HA 0.771 5.091 4.320 0.000 0.000 0.312 34 A C 0.318 177.901 177.584 -0.002 0.000 1.182 34 A CA -0.193 51.848 52.037 0.006 0.000 0.826 34 A CB 0.840 19.845 19.000 0.008 0.000 1.134 34 A HN 0.485 nan 8.150 nan 0.000 0.501 35 Q N 2.175 121.975 119.800 -0.001 0.000 2.377 35 Q HA 0.486 4.827 4.340 0.000 0.000 0.249 35 Q C -0.960 175.037 176.000 -0.005 0.000 1.005 35 Q CA -0.079 55.721 55.803 -0.004 0.000 0.912 35 Q CB 0.404 29.141 28.738 -0.001 0.000 1.223 35 Q HN 0.747 nan 8.270 nan 0.000 0.459 36 L N 2.790 124.006 121.223 -0.010 0.000 2.416 36 L HA 0.594 4.934 4.340 0.000 0.000 0.262 36 L C -0.427 176.438 176.870 -0.008 0.000 1.093 36 L CA -0.915 53.918 54.840 -0.010 0.000 0.801 36 L CB 1.497 43.544 42.059 -0.020 0.000 1.191 36 L HN 0.316 nan 8.230 nan 0.000 0.459 37 V N 2.534 122.445 119.914 -0.004 0.000 2.709 37 V HA 0.524 4.644 4.120 0.000 0.000 0.308 37 V C -0.285 175.810 176.094 0.003 0.000 1.062 37 V CA -0.519 61.780 62.300 -0.002 0.000 0.901 37 V CB 2.231 34.053 31.823 -0.001 0.000 1.003 37 V HN 0.491 nan 8.190 nan 0.000 0.425 38 L N 3.060 124.287 121.223 0.007 0.000 2.333 38 L HA 0.898 5.238 4.340 0.000 0.000 0.263 38 L C -0.210 176.674 176.870 0.024 0.000 1.014 38 L CA -0.532 54.317 54.840 0.016 0.000 0.820 38 L CB 2.688 44.757 42.059 0.017 0.000 1.352 38 L HN 0.806 nan 8.230 nan 0.000 0.421 39 T N -1.425 113.150 114.554 0.036 0.000 2.912 39 T HA 0.801 5.151 4.350 0.000 0.000 0.299 39 T C -0.509 174.232 174.700 0.069 0.000 1.052 39 T CA -0.583 61.546 62.100 0.048 0.000 0.996 39 T CB 2.044 70.942 68.868 0.051 0.000 1.070 39 T HN 0.797 nan 8.240 nan 0.000 0.465 40 G N 1.404 110.256 108.800 0.088 0.000 2.574 40 G HA2 0.607 4.567 3.960 0.000 0.000 0.299 40 G HA3 0.607 4.567 3.960 0.000 0.000 0.299 40 G C -0.697 174.319 174.900 0.194 0.000 1.298 40 G CA -0.882 44.288 45.100 0.117 0.000 0.952 40 G HN 0.622 nan 8.290 nan 0.000 0.477 41 F N 0.751 120.711 119.950 0.016 0.000 2.384 41 F HA 0.274 4.801 4.527 0.000 0.000 0.244 41 F C 1.742 177.543 175.800 0.001 0.000 1.105 41 F CA 1.390 59.395 58.000 0.008 0.000 1.005 41 F CB 0.014 39.002 39.000 -0.020 0.000 1.097 41 F HN 0.493 nan 8.300 nan 0.000 0.619 42 D N -0.464 119.557 120.400 -0.633 0.000 2.355 42 D HA 0.056 4.696 4.640 0.000 0.000 0.233 42 D C 0.791 176.897 176.300 -0.324 0.000 0.997 42 D CA 0.727 54.252 54.000 -0.791 0.000 0.920 42 D CB 0.062 40.230 40.800 -1.054 0.000 1.063 42 D HN 0.205 nan 8.370 nan 0.000 0.465 43 R N 1.250 121.622 120.500 -0.213 0.000 4.680 43 R HA 0.162 4.502 4.340 0.000 0.000 0.222 43 R C 1.023 177.283 176.300 -0.067 0.000 1.803 43 R CA -0.320 55.709 56.100 -0.118 0.000 1.560 43 R CB 0.227 30.473 30.300 -0.089 0.000 1.412 43 R HN 0.286 nan 8.270 nan 0.000 0.815 44 L N 0.940 122.126 121.223 -0.061 0.000 2.064 44 L HA -0.296 4.044 4.340 0.000 0.000 0.216 44 L C 2.241 179.100 176.870 -0.018 0.000 1.077 44 L CA 2.075 56.901 54.840 -0.023 0.000 0.766 44 L CB -0.546 41.502 42.059 -0.019 0.000 0.890 44 L HN 0.464 nan 8.230 nan 0.000 0.435 45 R N -0.665 119.819 120.500 -0.027 0.000 2.066 45 R HA -0.153 4.187 4.340 0.000 0.000 0.232 45 R C 2.230 178.519 176.300 -0.017 0.000 1.131 45 R CA 0.963 57.050 56.100 -0.021 0.000 0.955 45 R CB -0.597 29.688 30.300 -0.025 0.000 0.851 45 R HN 0.310 nan 8.270 nan 0.000 0.432 46 L N 2.138 123.348 121.223 -0.023 0.000 2.046 46 L HA -0.096 4.244 4.340 0.000 0.000 0.208 46 L C 2.376 179.239 176.870 -0.012 0.000 1.077 46 L CA 1.334 56.162 54.840 -0.021 0.000 0.747 46 L CB -0.247 41.795 42.059 -0.028 0.000 0.896 46 L HN 0.214 nan 8.230 nan 0.000 0.432 47 I N -3.232 117.334 120.570 -0.006 0.000 3.083 47 I HA -0.152 4.018 4.170 0.000 0.000 0.273 47 I C 1.980 178.112 176.117 0.025 0.000 1.297 47 I CA 0.688 61.995 61.300 0.012 0.000 1.452 47 I CB -0.432 37.583 38.000 0.025 0.000 1.078 47 I HN 0.380 nan 8.210 nan 0.000 0.484 48 Q N 1.304 121.113 119.800 0.015 0.000 2.269 48 Q HA -0.012 4.328 4.340 0.000 0.000 0.201 48 Q C 2.124 178.137 176.000 0.022 0.000 0.946 48 Q CA 0.692 56.506 55.803 0.020 0.000 0.877 48 Q CB -0.158 28.586 28.738 0.009 0.000 0.963 48 Q HN 0.522 nan 8.270 nan 0.000 0.472 49 R N 0.395 120.902 120.500 0.012 0.000 2.276 49 R HA 0.004 4.344 4.340 0.000 0.000 0.203 49 R C 1.641 177.951 176.300 0.017 0.000 1.017 49 R CA 0.238 56.344 56.100 0.010 0.000 1.010 49 R CB 0.240 30.538 30.300 -0.003 0.000 0.900 49 R HN 0.193 nan 8.270 nan 0.000 0.469 50 I N 0.237 120.821 120.570 0.023 0.000 2.385 50 I HA -0.139 4.031 4.170 0.000 0.000 0.244 50 I C 2.136 178.354 176.117 0.168 0.000 1.089 50 I CA 1.457 62.777 61.300 0.034 0.000 1.410 50 I CB -1.530 36.467 38.000 -0.004 0.000 1.117 50 I HN 0.104 nan 8.210 nan 0.000 0.429 51 T N -1.595 113.046 114.554 0.145 0.000 3.077 51 T HA -0.123 4.227 4.350 0.000 0.000 0.269 51 T C 1.287 176.043 174.700 0.093 0.000 1.146 51 T CA 0.923 63.108 62.100 0.141 0.000 1.091 51 T CB -0.397 68.517 68.868 0.076 0.000 0.892 51 T HN 0.166 nan 8.240 nan 0.000 0.533 52 D N 1.728 122.178 120.400 0.083 0.000 2.144 52 D HA -0.019 4.621 4.640 0.000 0.000 0.200 52 D C 2.303 178.641 176.300 0.063 0.000 0.978 52 D CA 0.882 54.914 54.000 0.054 0.000 0.833 52 D CB -0.162 40.662 40.800 0.040 0.000 0.961 52 D HN 0.355 nan 8.370 nan 0.000 0.470 53 R N 0.117 120.688 120.500 0.118 0.000 2.148 53 R HA 0.101 4.441 4.340 0.000 0.000 0.223 53 R C 0.619 176.959 176.300 0.066 0.000 1.088 53 R CA 0.019 56.197 56.100 0.129 0.000 0.985 53 R CB -0.419 30.019 30.300 0.230 0.000 0.880 53 R HN 0.158 nan 8.270 nan 0.000 0.451 54 L N 2.466 123.685 121.223 -0.007 0.000 2.628 54 L HA -0.035 4.305 4.340 0.000 0.000 0.274 54 L C -1.365 175.456 176.870 -0.082 0.000 1.209 54 L CA -1.040 53.695 54.840 -0.175 0.000 0.930 54 L CB 0.052 41.967 42.059 -0.239 0.000 1.183 54 L HN 0.016 nan 8.230 nan 0.000 0.492 55 P HA -0.294 nan 4.420 nan 0.000 0.218 55 P C 0.221 177.504 177.300 -0.028 0.000 1.132 55 P CA 1.984 65.059 63.100 -0.040 0.000 0.968 55 P CB 0.130 31.804 31.700 -0.044 0.000 0.783 56 A N -1.550 121.250 122.820 -0.035 0.000 2.256 56 A HA 0.422 4.742 4.320 0.000 0.000 0.318 56 A C 0.099 177.670 177.584 -0.021 0.000 1.103 56 A CA -0.577 51.446 52.037 -0.023 0.000 0.860 56 A CB 0.286 19.273 19.000 -0.021 0.000 1.182 56 A HN -0.041 nan 8.150 nan 0.000 0.501 57 K N 0.198 120.590 120.400 -0.013 0.000 2.297 57 K HA 0.521 4.841 4.320 0.000 0.000 0.286 57 K C -0.485 176.109 176.600 -0.011 0.000 1.053 57 K CA 0.134 56.416 56.287 -0.009 0.000 0.940 57 K CB 0.589 33.087 32.500 -0.005 0.000 1.019 57 K HN 0.795 nan 8.250 nan 0.000 0.475 58 A N 5.368 128.182 122.820 -0.010 0.000 2.393 58 A HA 0.496 4.816 4.320 0.000 0.000 0.306 58 A C -2.596 174.985 177.584 -0.004 0.000 1.050 58 A CA -1.690 50.341 52.037 -0.010 0.000 0.724 58 A CB 1.013 20.004 19.000 -0.016 0.000 1.248 58 A HN 0.583 nan 8.150 nan 0.000 0.424 59 P HA 0.063 nan 4.420 nan 0.000 0.263 59 P C -0.368 176.931 177.300 -0.000 0.000 1.247 59 P CA -0.101 62.997 63.100 -0.003 0.000 0.876 59 P CB 0.246 31.943 31.700 -0.005 0.000 0.928 60 L N 5.592 126.816 121.223 0.002 0.000 2.448 60 L HA 0.181 4.521 4.340 0.000 0.000 0.278 60 L C -0.376 176.495 176.870 0.002 0.000 1.201 60 L CA -0.059 54.786 54.840 0.008 0.000 1.036 60 L CB -0.885 41.182 42.059 0.013 0.000 1.325 60 L HN 0.290 nan 8.230 nan 0.000 0.441 61 L N 3.126 124.349 121.223 0.001 0.000 2.453 61 L HA 0.258 4.598 4.340 0.000 0.000 0.261 61 L C 0.731 177.599 176.870 -0.003 0.000 1.179 61 L CA -0.103 54.730 54.840 -0.011 0.000 0.813 61 L CB 0.777 42.828 42.059 -0.013 0.000 1.110 61 L HN 0.512 nan 8.230 nan 0.000 0.466 62 E N 2.059 122.240 120.200 -0.032 0.000 2.249 62 E HA 0.449 4.799 4.350 0.000 0.000 0.280 62 E C -1.481 175.133 176.600 0.023 0.000 1.016 62 E CA -0.704 55.688 56.400 -0.015 0.000 0.830 62 E CB 1.361 31.006 29.700 -0.092 0.000 1.081 62 E HN 0.319 nan 8.360 nan 0.000 0.395 63 L N 4.686 126.008 121.223 0.165 0.000 2.516 63 L HA 0.379 4.719 4.340 0.000 0.000 0.267 63 L C -1.999 175.049 176.870 0.297 0.000 0.957 63 L CA -0.479 54.504 54.840 0.239 0.000 0.860 63 L CB 2.013 44.147 42.059 0.126 0.000 1.265 63 L HN 0.500 nan 8.230 nan 0.000 0.403 64 D N 3.443 124.032 120.400 0.314 0.000 2.462 64 D HA 0.260 4.900 4.640 0.000 0.000 0.245 64 D C 0.929 177.211 176.300 -0.029 0.000 1.122 64 D CA -0.228 53.833 54.000 0.102 0.000 0.864 64 D CB 1.730 42.553 40.800 0.038 0.000 1.098 64 D HN 0.407 nan 8.370 nan 0.000 0.541 65 V N 1.778 121.649 119.914 -0.071 0.000 3.186 65 V HA -0.099 4.021 4.120 0.000 0.000 0.270 65 V C 1.418 177.522 176.094 0.017 0.000 1.149 65 V CA 1.212 63.519 62.300 0.012 0.000 1.160 65 V CB -0.688 31.173 31.823 0.063 0.000 0.758 65 V HN 0.549 nan 8.190 nan 0.000 0.516 66 Q N 0.778 120.478 119.800 -0.167 0.000 2.356 66 Q HA 0.204 4.544 4.340 0.000 0.000 0.205 66 Q C 0.602 176.510 176.000 -0.154 0.000 0.901 66 Q CA -0.003 55.611 55.803 -0.314 0.000 0.938 66 Q CB 0.270 28.720 28.738 -0.481 0.000 1.081 66 Q HN 0.850 nan 8.270 nan 0.000 0.517 67 N N 0.491 119.107 118.700 -0.140 0.000 2.437 67 N HA 0.005 4.745 4.740 0.000 0.000 0.259 67 N C 0.447 175.925 175.510 -0.054 0.000 0.983 67 N CA -0.026 52.917 53.050 -0.179 0.000 0.937 67 N CB 1.081 39.257 38.487 -0.519 0.000 1.122 67 N HN -0.113 nan 8.380 nan 0.000 0.499 68 E N 2.486 122.689 120.200 0.006 0.000 2.106 68 E HA -0.171 4.179 4.350 0.000 0.000 0.192 68 E C 0.896 177.541 176.600 0.075 0.000 0.984 68 E CA 1.499 57.933 56.400 0.058 0.000 0.806 68 E CB 0.208 29.941 29.700 0.055 0.000 0.750 68 E HN 0.695 nan 8.360 nan 0.000 0.458 69 E N -0.960 119.290 120.200 0.083 0.000 2.072 69 E HA -0.189 4.161 4.350 0.000 0.000 0.191 69 E C 1.960 178.686 176.600 0.211 0.000 0.985 69 E CA 1.059 57.540 56.400 0.135 0.000 0.801 69 E CB -0.179 29.606 29.700 0.142 0.000 0.750 69 E HN 0.416 nan 8.360 nan 0.000 0.452 70 H N 0.371 119.460 119.070 0.032 0.000 2.353 70 H HA -0.145 4.411 4.556 0.000 0.000 0.298 70 H C 1.945 177.290 175.328 0.029 0.000 1.103 70 H CA 0.911 56.978 56.048 0.032 0.000 1.293 70 H CB -0.301 29.486 29.762 0.042 0.000 1.372 70 H HN 0.058 nan 8.280 nan 0.000 0.501 71 L N 0.290 121.614 121.223 0.169 0.000 2.017 71 L HA -0.094 4.246 4.340 0.000 0.000 0.208 71 L C 2.574 179.483 176.870 0.064 0.000 1.073 71 L CA 1.853 56.751 54.840 0.096 0.000 0.745 71 L CB -1.423 40.687 42.059 0.086 0.000 0.894 71 L HN 0.311 nan 8.230 nan 0.000 0.432 72 A N -0.934 121.926 122.820 0.067 0.000 1.933 72 A HA -0.157 4.163 4.320 0.000 0.000 0.218 72 A C 2.276 179.880 177.584 0.034 0.000 1.175 72 A CA 1.797 53.861 52.037 0.045 0.000 0.628 72 A CB -0.673 18.355 19.000 0.047 0.000 0.814 72 A HN 0.546 nan 8.150 nan 0.000 0.444 73 S N -0.838 114.886 115.700 0.039 0.000 2.593 73 S HA 0.237 4.707 4.470 0.000 0.000 0.217 73 S C 1.564 176.169 174.600 0.007 0.000 0.966 73 S CA 0.254 58.465 58.200 0.018 0.000 0.914 73 S CB -0.338 62.867 63.200 0.008 0.000 0.776 73 S HN 0.426 nan 8.310 nan 0.000 0.523 74 L N 1.248 122.481 121.223 0.016 0.000 1.961 74 L HA -0.083 4.257 4.340 0.000 0.000 0.210 74 L C 3.087 179.955 176.870 -0.003 0.000 1.072 74 L CA 1.585 56.429 54.840 0.008 0.000 0.749 74 L CB -0.876 41.192 42.059 0.016 0.000 0.889 74 L HN 0.479 nan 8.230 nan 0.000 0.432 75 A N -0.164 122.653 122.820 -0.005 0.000 1.948 75 A HA -0.201 4.119 4.320 0.000 0.000 0.220 75 A C 2.266 179.846 177.584 -0.006 0.000 1.177 75 A CA 1.944 53.976 52.037 -0.010 0.000 0.636 75 A CB -1.282 17.711 19.000 -0.011 0.000 0.815 75 A HN 0.546 nan 8.150 nan 0.000 0.449 76 G N -1.125 107.674 108.800 -0.003 0.000 2.403 76 G HA2 -0.159 3.802 3.960 0.000 0.000 0.216 76 G HA3 -0.159 3.802 3.960 0.000 0.000 0.216 76 G C 1.690 176.586 174.900 -0.007 0.000 1.154 76 G CA 0.615 45.713 45.100 -0.003 0.000 0.784 76 G HN 0.532 nan 8.290 nan 0.000 0.538 77 R N -0.306 120.187 120.500 -0.011 0.000 2.276 77 R HA 0.133 4.473 4.340 0.000 0.000 0.203 77 R C 2.107 178.399 176.300 -0.014 0.000 1.017 77 R CA 0.255 56.345 56.100 -0.017 0.000 1.010 77 R CB 0.073 30.356 30.300 -0.028 0.000 0.900 77 R HN 0.345 nan 8.270 nan 0.000 0.469 78 V N -0.587 119.321 119.914 -0.010 0.000 2.484 78 V HA -0.119 4.001 4.120 0.000 0.000 0.236 78 V C 1.970 178.059 176.094 -0.008 0.000 1.062 78 V CA 1.544 63.839 62.300 -0.009 0.000 1.081 78 V CB -0.369 31.448 31.823 -0.010 0.000 0.751 78 V HN 0.223 nan 8.190 nan 0.000 0.484 79 T N 0.093 114.642 114.554 -0.007 0.000 2.718 79 T HA -0.328 4.023 4.350 0.000 0.000 0.266 79 T C 1.805 176.502 174.700 -0.004 0.000 1.033 79 T CA 2.188 64.286 62.100 -0.005 0.000 1.151 79 T CB -0.279 68.587 68.868 -0.003 0.000 0.853 79 T HN 0.466 nan 8.240 nan 0.000 0.466 80 E N 0.661 120.858 120.200 -0.005 0.000 2.112 80 E HA 0.004 4.354 4.350 0.000 0.000 0.190 80 E C 2.506 179.102 176.600 -0.006 0.000 0.979 80 E CA 0.925 57.322 56.400 -0.005 0.000 0.814 80 E CB -0.198 29.498 29.700 -0.007 0.000 0.762 80 E HN 0.507 nan 8.360 nan 0.000 0.460 81 A N 1.513 124.329 122.820 -0.007 0.000 1.972 81 A HA -0.138 4.182 4.320 0.000 0.000 0.219 81 A C 2.123 179.704 177.584 -0.005 0.000 1.169 81 A CA 1.483 53.516 52.037 -0.007 0.000 0.635 81 A CB -0.611 18.385 19.000 -0.007 0.000 0.810 81 A HN 0.424 nan 8.150 nan 0.000 0.446 82 I N -4.200 116.367 120.570 -0.005 0.000 3.928 82 I HA 0.505 4.675 4.170 0.000 0.000 0.335 82 I C 0.806 176.921 176.117 -0.002 0.000 1.325 82 I CA 0.122 61.420 61.300 -0.003 0.000 1.107 82 I CB -0.516 37.482 38.000 -0.003 0.000 1.014 82 I HN 0.334 nan 8.210 nan 0.000 0.400 83 G N 2.154 110.952 108.800 -0.002 0.000 3.137 83 G HA2 0.029 3.989 3.960 0.000 0.000 0.686 83 G HA3 0.029 3.989 3.960 0.000 0.000 0.686 83 G C 0.063 174.962 174.900 -0.000 0.000 0.988 83 G CA -0.486 44.613 45.100 -0.001 0.000 0.789 83 G HN 0.899 nan 8.290 nan 0.000 0.544 84 A N 1.399 124.219 122.820 -0.000 0.000 2.584 84 A HA 0.604 4.924 4.320 0.000 0.000 0.239 84 A C 2.073 179.659 177.584 0.002 0.000 1.043 84 A CA 2.443 54.481 52.037 0.001 0.000 0.756 84 A CB -0.023 18.978 19.000 0.001 0.000 0.963 84 A HN 2.995 nan 8.150 nan 0.000 0.511 85 G N 2.116 110.918 108.800 0.003 0.000 2.253 85 G HA2 -0.181 3.779 3.960 0.000 0.000 0.209 85 G HA3 -0.181 3.779 3.960 0.000 0.000 0.209 85 G C -0.027 174.876 174.900 0.005 0.000 0.997 85 G CA 0.091 45.193 45.100 0.004 0.000 0.640 85 G HN 0.878 nan 8.290 nan 0.000 0.496 86 N N 0.785 119.487 118.700 0.003 0.000 2.361 86 N HA 0.601 5.341 4.740 0.000 0.000 0.302 86 N C -0.380 175.132 175.510 0.002 0.000 1.074 86 N CA -0.234 52.817 53.050 0.003 0.000 0.850 86 N CB 1.966 40.454 38.487 0.001 0.000 1.228 86 N HN 0.352 nan 8.380 nan 0.000 0.491 87 K N 0.682 121.083 120.400 0.002 0.000 2.306 87 K HA 0.554 4.874 4.320 0.000 0.000 0.236 87 K C -0.131 176.466 176.600 -0.005 0.000 1.013 87 K CA -0.745 55.542 56.287 -0.001 0.000 0.857 87 K CB 1.714 34.217 32.500 0.004 0.000 1.214 87 K HN 0.230 nan 8.250 nan 0.000 0.449 88 L N 1.267 122.483 121.223 -0.012 0.000 2.418 88 L HA 0.109 4.449 4.340 0.000 0.000 0.265 88 L C 0.622 177.486 176.870 -0.011 0.000 1.143 88 L CA 0.165 54.997 54.840 -0.013 0.000 0.809 88 L CB 0.573 42.618 42.059 -0.023 0.000 1.124 88 L HN 0.714 nan 8.230 nan 0.000 0.456 89 D N 0.843 121.240 120.400 -0.004 0.000 2.454 89 D HA 0.172 4.812 4.640 0.000 0.000 0.214 89 D C 0.513 176.815 176.300 0.003 0.000 1.088 89 D CA 0.332 54.332 54.000 0.001 0.000 0.855 89 D CB 1.531 42.335 40.800 0.006 0.000 1.025 89 D HN 0.655 nan 8.370 nan 0.000 0.502 90 G N 0.438 109.240 108.800 0.003 0.000 2.696 90 G HA2 0.496 4.456 3.960 0.000 0.000 0.295 90 G HA3 0.496 4.456 3.960 0.000 0.000 0.295 90 G C -1.510 173.393 174.900 0.006 0.000 1.398 90 G CA -0.308 44.798 45.100 0.010 0.000 0.920 90 G HN -0.068 nan 8.290 nan 0.000 0.492 91 V N 0.875 120.796 119.914 0.011 0.000 2.577 91 V HA 0.590 4.710 4.120 0.000 0.000 0.303 91 V C -0.543 175.584 176.094 0.055 0.000 1.042 91 V CA -0.655 61.651 62.300 0.011 0.000 0.872 91 V CB 1.876 33.677 31.823 -0.037 0.000 0.998 91 V HN 0.645 nan 8.190 nan 0.000 0.423 92 V N 4.309 124.267 119.914 0.073 0.000 2.444 92 V HA 0.429 4.549 4.120 0.000 0.000 0.294 92 V C -0.351 175.839 176.094 0.160 0.000 1.022 92 V CA -0.632 61.741 62.300 0.121 0.000 0.850 92 V CB 1.591 33.468 31.823 0.091 0.000 0.992 92 V HN 0.912 nan 8.190 nan 0.000 0.426 93 H N 3.878 123.028 119.070 0.133 0.000 2.661 93 H HA 0.405 4.961 4.556 0.000 0.000 0.290 93 H C -0.608 174.806 175.328 0.143 0.000 1.082 93 H CA -0.079 56.060 56.048 0.152 0.000 1.234 93 H CB 1.580 31.511 29.762 0.282 0.000 1.387 93 H HN 0.590 nan 8.280 nan 0.000 0.476 94 S N 7.180 122.806 115.700 -0.123 0.000 2.222 94 S HA 0.389 4.859 4.470 0.000 0.000 0.173 94 S C -0.519 173.971 174.600 -0.184 0.000 1.466 94 S CA -0.565 57.587 58.200 -0.080 0.000 1.184 94 S CB -0.821 62.395 63.200 0.027 0.000 1.168 94 S HN 0.596 nan 8.310 nan 0.000 0.475 95 I N 1.845 122.154 120.570 -0.435 0.000 2.498 95 I HA 0.689 4.859 4.170 0.000 0.000 0.290 95 I C 0.301 176.366 176.117 -0.086 0.000 1.032 95 I CA -0.634 60.477 61.300 -0.315 0.000 1.073 95 I CB 2.264 39.985 38.000 -0.465 0.000 1.251 95 I HN 0.495 nan 8.210 nan 0.000 0.426 96 G N 5.030 113.836 108.800 0.009 0.000 2.733 96 G HA2 0.739 4.699 3.960 0.000 0.000 0.297 96 G HA3 0.739 4.699 3.960 0.000 0.000 0.297 96 G C -2.085 172.901 174.900 0.144 0.000 1.422 96 G CA -0.440 44.709 45.100 0.081 0.000 0.942 96 G HN 0.380 nan 8.290 nan 0.000 0.510 97 F N 1.041 120.968 119.950 -0.039 0.000 2.688 97 F HA 0.795 5.322 4.527 0.000 0.000 0.308 97 F C -1.457 174.311 175.800 -0.053 0.000 1.117 97 F CA -1.068 56.902 58.000 -0.050 0.000 0.976 97 F CB 2.532 41.492 39.000 -0.067 0.000 1.291 97 F HN 0.664 nan 8.300 nan 0.000 0.439 98 M N 7.082 126.013 119.600 -1.114 0.000 2.298 98 M HA 0.483 4.963 4.480 0.000 0.000 0.255 98 M C -2.909 172.785 176.300 -1.010 0.000 1.021 98 M CA -1.528 53.323 55.300 -0.749 0.000 0.968 98 M CB 1.606 33.976 32.600 -0.383 0.000 2.037 98 M HN 0.231 nan 8.290 nan 0.000 0.478 99 P HA 0.046 nan 4.420 nan 0.000 0.269 99 P C 0.081 177.233 177.300 -0.247 0.000 1.205 99 P CA 0.002 62.901 63.100 -0.336 0.000 0.780 99 P CB 0.546 32.186 31.700 -0.099 0.000 0.858 100 Q N 0.208 119.928 119.800 -0.134 0.000 2.170 100 Q HA -0.132 4.208 4.340 0.000 0.000 0.203 100 Q C 1.922 177.893 176.000 -0.047 0.000 0.976 100 Q CA 1.735 57.489 55.803 -0.082 0.000 0.858 100 Q CB -0.986 27.731 28.738 -0.035 0.000 0.907 100 Q HN 0.516 nan 8.270 nan 0.000 0.433 101 T N -0.185 114.340 114.554 -0.049 0.000 2.962 101 T HA -0.045 4.305 4.350 0.000 0.000 0.270 101 T C 1.273 175.969 174.700 -0.007 0.000 1.088 101 T CA 1.234 63.318 62.100 -0.028 0.000 1.127 101 T CB -0.166 68.672 68.868 -0.050 0.000 0.883 101 T HN 0.436 nan 8.240 nan 0.000 0.493 102 G N 0.460 109.244 108.800 -0.026 0.000 3.523 102 G HA2 0.500 4.460 3.960 0.000 0.000 0.270 102 G HA3 0.500 4.460 3.960 0.000 0.000 0.270 102 G C -0.045 174.994 174.900 0.231 0.000 1.134 102 G CA -0.342 44.825 45.100 0.112 0.000 0.825 102 G HN 0.396 nan 8.290 nan 0.000 0.534 103 M N -1.280 118.383 119.600 0.104 0.000 2.682 103 M HA 0.498 4.978 4.480 0.000 0.000 0.272 103 M C 0.643 176.975 176.300 0.053 0.000 1.232 103 M CA 0.005 55.345 55.300 0.068 0.000 0.849 103 M CB 1.916 34.496 32.600 -0.033 0.000 1.695 103 M HN 0.416 nan 8.290 nan 0.000 0.481 104 G N 1.163 109.995 108.800 0.053 0.000 2.527 104 G HA2 -0.251 3.709 3.960 0.000 0.000 0.268 104 G HA3 -0.251 3.709 3.960 0.000 0.000 0.268 104 G C 0.265 175.196 174.900 0.052 0.000 1.175 104 G CA 0.146 45.273 45.100 0.045 0.000 0.962 104 G HN 0.748 nan 8.290 nan 0.000 0.560 105 I N 2.298 122.893 120.570 0.041 0.000 3.111 105 I HA 0.064 4.234 4.170 0.000 0.000 0.272 105 I C 0.839 176.986 176.117 0.050 0.000 1.268 105 I CA 0.569 61.893 61.300 0.040 0.000 1.467 105 I CB -1.251 36.768 38.000 0.031 0.000 1.087 105 I HN 0.422 nan 8.210 nan 0.000 0.467 106 N N 3.264 121.999 118.700 0.058 0.000 2.434 106 N HA 0.081 4.822 4.740 0.000 0.000 0.268 106 N C -2.361 173.211 175.510 0.104 0.000 1.256 106 N CA -0.708 52.384 53.050 0.070 0.000 0.914 106 N CB 0.143 38.666 38.487 0.061 0.000 1.088 106 N HN 0.124 nan 8.380 nan 0.000 0.478 107 P HA -0.142 nan 4.420 nan 0.000 0.269 107 P C 0.323 177.737 177.300 0.189 0.000 1.200 107 P CA 0.087 63.258 63.100 0.117 0.000 0.779 107 P CB 0.417 32.188 31.700 0.118 0.000 0.841 108 F N 1.259 121.180 119.950 -0.048 0.000 2.234 108 F HA -0.029 4.498 4.527 0.000 0.000 0.296 108 F C 1.684 177.653 175.800 0.281 0.000 1.089 108 F CA 1.314 59.312 58.000 -0.003 0.000 1.343 108 F CB -0.282 38.482 39.000 -0.393 0.000 1.040 108 F HN 0.136 nan 8.300 nan 0.000 0.498 109 F N 0.211 120.319 119.950 0.265 0.000 2.615 109 F HA 0.019 4.546 4.527 0.000 0.000 0.297 109 F C 1.639 177.492 175.800 0.087 0.000 1.124 109 F CA 0.498 58.599 58.000 0.168 0.000 1.451 109 F CB -0.888 38.212 39.000 0.167 0.000 1.103 109 F HN -0.075 nan 8.300 nan 0.000 0.569 110 D N 0.075 120.621 120.400 0.243 0.000 2.328 110 D HA 0.153 4.793 4.640 0.000 0.000 0.226 110 D C 0.821 177.143 176.300 0.036 0.000 1.066 110 D CA 0.183 54.257 54.000 0.125 0.000 0.861 110 D CB -0.150 40.714 40.800 0.106 0.000 0.912 110 D HN 0.034 nan 8.370 nan 0.000 0.521 111 A N 2.486 125.303 122.820 -0.006 0.000 2.350 111 A HA 0.365 4.685 4.320 0.000 0.000 0.293 111 A C -2.080 175.342 177.584 -0.270 0.000 1.231 111 A CA -1.075 50.837 52.037 -0.208 0.000 0.883 111 A CB 0.043 18.754 19.000 -0.482 0.000 1.133 111 A HN -0.062 nan 8.150 nan 0.000 0.533 112 P HA -0.034 nan 4.420 nan 0.000 0.271 112 P C 0.376 177.549 177.300 -0.211 0.000 1.216 112 P CA -0.040 62.976 63.100 -0.141 0.000 0.776 112 P CB 0.523 32.167 31.700 -0.093 0.000 0.881 113 Y N 4.163 124.315 120.300 -0.246 0.000 2.102 113 Y HA -0.322 4.228 4.550 0.000 0.000 0.280 113 Y C 2.504 178.272 175.900 -0.220 0.000 1.178 113 Y CA 2.589 60.527 58.100 -0.271 0.000 1.146 113 Y CB -1.252 37.104 38.460 -0.174 0.000 0.968 113 Y HN 0.498 nan 8.280 nan 0.000 0.504 114 A N 0.096 122.769 122.820 -0.245 0.000 1.958 114 A HA -0.281 4.039 4.320 0.000 0.000 0.221 114 A C 1.983 179.387 177.584 -0.299 0.000 1.178 114 A CA 2.322 54.203 52.037 -0.259 0.000 0.642 114 A CB -0.914 18.024 19.000 -0.104 0.000 0.816 114 A HN 0.599 nan 8.150 nan 0.000 0.453 115 D N -0.632 119.600 120.400 -0.281 0.000 2.123 115 D HA -0.056 4.584 4.640 0.000 0.000 0.200 115 D C 2.069 178.175 176.300 -0.323 0.000 0.976 115 D CA 1.368 55.226 54.000 -0.235 0.000 0.831 115 D CB -0.436 40.240 40.800 -0.207 0.000 0.974 115 D HN 0.241 nan 8.370 nan 0.000 0.469 116 V N 0.565 120.165 119.914 -0.522 0.000 2.427 116 V HA -0.179 3.941 4.120 0.000 0.000 0.248 116 V C 2.547 178.354 176.094 -0.478 0.000 1.051 116 V CA 1.594 63.558 62.300 -0.561 0.000 1.048 116 V CB -0.394 30.910 31.823 -0.865 0.000 0.666 116 V HN 0.162 nan 8.190 nan 0.000 0.456 117 S N -0.466 114.783 115.700 -0.751 0.000 2.355 117 S HA -0.237 4.233 4.470 0.000 0.000 0.222 117 S C 2.143 176.615 174.600 -0.213 0.000 1.031 117 S CA 1.907 59.746 58.200 -0.601 0.000 0.993 117 S CB -0.245 62.467 63.200 -0.812 0.000 0.859 117 S HN 0.594 nan 8.310 nan 0.000 0.453 118 K N 0.115 120.411 120.400 -0.174 0.000 2.103 118 K HA -0.091 4.229 4.320 0.000 0.000 0.207 118 K C 2.014 178.646 176.600 0.053 0.000 1.048 118 K CA 1.459 57.720 56.287 -0.044 0.000 0.930 118 K CB -0.706 31.788 32.500 -0.012 0.000 0.716 118 K HN 0.448 nan 8.250 nan 0.000 0.444 119 G N 1.231 110.039 108.800 0.014 0.000 2.403 119 G HA2 -0.154 3.806 3.960 0.000 0.000 0.216 119 G HA3 -0.154 3.806 3.960 0.000 0.000 0.216 119 G C 1.449 176.401 174.900 0.086 0.000 1.154 119 G CA 0.523 45.656 45.100 0.054 0.000 0.784 119 G HN 0.182 nan 8.290 nan 0.000 0.538 120 I N 0.378 120.986 120.570 0.063 0.000 2.202 120 I HA -0.126 4.044 4.170 0.000 0.000 0.242 120 I C 2.314 178.540 176.117 0.182 0.000 1.091 120 I CA 1.543 62.912 61.300 0.116 0.000 1.368 120 I CB -1.333 36.722 38.000 0.092 0.000 1.058 120 I HN 0.315 nan 8.210 nan 0.000 0.410 121 H N 1.217 120.309 119.070 0.035 0.000 2.289 121 H HA -0.179 4.377 4.556 0.000 0.000 0.296 121 H C 2.383 177.795 175.328 0.140 0.000 1.091 121 H CA 2.112 58.187 56.048 0.046 0.000 1.274 121 H CB 0.177 29.903 29.762 -0.060 0.000 1.364 121 H HN 0.201 nan 8.280 nan 0.000 0.490 122 I N -0.739 120.006 120.570 0.293 0.000 2.333 122 I HA -0.162 4.008 4.170 0.000 0.000 0.246 122 I C 2.256 178.517 176.117 0.241 0.000 1.106 122 I CA 0.940 62.356 61.300 0.193 0.000 1.411 122 I CB -0.068 37.968 38.000 0.060 0.000 1.082 122 I HN 0.226 nan 8.210 nan 0.000 0.420 123 S N 0.302 116.134 115.700 0.221 0.000 2.439 123 S HA 0.161 4.631 4.470 0.000 0.000 0.224 123 S C 1.849 176.589 174.600 0.234 0.000 1.029 123 S CA 0.927 59.262 58.200 0.224 0.000 0.946 123 S CB 0.284 63.574 63.200 0.151 0.000 0.797 123 S HN 0.483 nan 8.310 nan 0.000 0.504 124 A N 0.012 122.955 122.820 0.205 0.000 2.042 124 A HA 0.309 4.629 4.320 0.000 0.000 0.207 124 A C 1.743 179.429 177.584 0.171 0.000 1.598 124 A CA 0.144 52.277 52.037 0.160 0.000 0.818 124 A CB -1.100 17.990 19.000 0.150 0.000 1.169 124 A HN 0.399 nan 8.150 nan 0.000 0.548 125 Y N 2.344 122.680 120.300 0.061 0.000 2.224 125 Y HA -0.235 4.315 4.550 0.000 0.000 0.289 125 Y C 2.761 178.681 175.900 0.033 0.000 1.146 125 Y CA 2.166 60.270 58.100 0.007 0.000 1.182 125 Y CB -0.165 38.235 38.460 -0.099 0.000 0.983 125 Y HN 0.412 nan 8.280 nan 0.000 0.524 126 S N -1.026 114.826 115.700 0.253 0.000 2.440 126 S HA -0.322 4.148 4.470 0.000 0.000 0.240 126 S C 1.878 176.488 174.600 0.017 0.000 1.014 126 S CA 1.368 59.691 58.200 0.204 0.000 0.980 126 S CB -1.260 62.144 63.200 0.341 0.000 0.775 126 S HN 0.680 nan 8.310 nan 0.000 0.499 127 Y N 2.100 122.249 120.300 -0.252 0.000 2.263 127 Y HA 0.229 4.779 4.550 0.000 0.000 0.292 127 Y C 2.561 178.309 175.900 -0.253 0.000 1.130 127 Y CA 0.680 58.522 58.100 -0.430 0.000 1.179 127 Y CB -0.741 37.424 38.460 -0.492 0.000 0.998 127 Y HN 0.358 nan 8.280 nan 0.000 0.532 128 A N -0.837 121.845 122.820 -0.229 0.000 1.970 128 A HA -0.080 4.240 4.320 0.000 0.000 0.216 128 A C 2.321 179.703 177.584 -0.336 0.000 1.170 128 A CA 1.490 53.353 52.037 -0.290 0.000 0.645 128 A CB -0.976 17.827 19.000 -0.328 0.000 0.816 128 A HN 0.513 nan 8.150 nan 0.000 0.447 129 S N -0.622 114.862 115.700 -0.359 0.000 2.414 129 S HA -0.015 4.456 4.470 0.000 0.000 0.227 129 S C 1.923 176.444 174.600 -0.131 0.000 1.022 129 S CA 1.196 59.262 58.200 -0.223 0.000 0.958 129 S CB -0.475 62.654 63.200 -0.119 0.000 0.797 129 S HN 0.470 nan 8.310 nan 0.000 0.493 130 M N 1.346 120.857 119.600 -0.147 0.000 2.319 130 M HA 0.100 4.580 4.480 0.000 0.000 0.265 130 M C 2.593 178.776 176.300 -0.195 0.000 1.068 130 M CA 1.248 56.472 55.300 -0.127 0.000 1.118 130 M CB -0.532 32.013 32.600 -0.092 0.000 1.395 130 M HN 0.570 nan 8.290 nan 0.000 0.435 131 A N 0.638 123.286 122.820 -0.286 0.000 1.872 131 A HA -0.167 4.153 4.320 0.000 0.000 0.214 131 A C 2.096 179.558 177.584 -0.203 0.000 1.187 131 A CA 1.715 53.583 52.037 -0.281 0.000 0.614 131 A CB -0.561 18.242 19.000 -0.328 0.000 0.826 131 A HN 0.441 nan 8.150 nan 0.000 0.442 132 K N 0.010 120.313 120.400 -0.162 0.000 2.074 132 K HA -0.136 4.184 4.320 0.000 0.000 0.209 132 K C 1.942 178.489 176.600 -0.088 0.000 1.048 132 K CA 1.548 57.772 56.287 -0.105 0.000 0.926 132 K CB -0.340 32.111 32.500 -0.081 0.000 0.713 132 K HN 0.335 nan 8.250 nan 0.000 0.444 133 A N 0.399 123.168 122.820 -0.085 0.000 2.014 133 A HA 0.042 4.362 4.320 0.000 0.000 0.218 133 A C 1.763 179.302 177.584 -0.074 0.000 1.163 133 A CA 0.955 52.958 52.037 -0.057 0.000 0.652 133 A CB -0.068 18.912 19.000 -0.033 0.000 0.808 133 A HN 0.359 nan 8.150 nan 0.000 0.449 134 L N -1.175 119.977 121.223 -0.119 0.000 2.920 134 L HA 0.186 4.526 4.340 0.000 0.000 0.257 134 L C 1.594 178.342 176.870 -0.202 0.000 1.150 134 L CA -0.324 54.440 54.840 -0.127 0.000 0.959 134 L CB 0.096 42.090 42.059 -0.107 0.000 1.321 134 L HN 0.114 nan 8.230 nan 0.000 0.555 135 L N 1.356 122.391 121.223 -0.312 0.000 2.042 135 L HA -0.112 4.228 4.340 0.000 0.000 0.210 135 L C -0.068 176.460 176.870 -0.569 0.000 1.076 135 L CA 2.390 56.855 54.840 -0.624 0.000 0.749 135 L CB -2.039 39.439 42.059 -0.969 0.000 0.893 135 L HN 0.164 nan 8.230 nan 0.000 0.432 136 P HA -0.115 nan 4.420 nan 0.000 0.218 136 P C 1.264 178.567 177.300 0.005 0.000 1.148 136 P CA 1.243 64.343 63.100 0.000 0.000 0.822 136 P CB -0.068 31.648 31.700 0.026 0.000 0.784 137 I N -6.245 114.296 120.570 -0.048 0.000 3.731 137 I HA 0.361 4.531 4.170 0.000 0.000 0.341 137 I C 0.122 176.216 176.117 -0.039 0.000 1.532 137 I CA -0.106 61.179 61.300 -0.025 0.000 1.163 137 I CB -0.481 37.505 38.000 -0.023 0.000 1.339 137 I HN -0.249 nan 8.210 nan 0.000 0.449 138 M N 1.361 120.927 119.600 -0.057 0.000 2.383 138 M HA 0.414 4.894 4.480 0.000 0.000 0.325 138 M C -0.648 175.656 176.300 0.006 0.000 1.092 138 M CA -0.340 54.930 55.300 -0.050 0.000 0.961 138 M CB 2.153 34.684 32.600 -0.114 0.000 1.672 138 M HN 0.228 nan 8.290 nan 0.000 0.438 139 N N 2.630 121.337 118.700 0.011 0.000 2.503 139 N HA 0.322 5.062 4.740 0.000 0.000 0.267 139 N C -2.529 173.004 175.510 0.038 0.000 1.214 139 N CA -1.025 52.042 53.050 0.028 0.000 0.959 139 N CB 0.451 38.946 38.487 0.015 0.000 1.142 139 N HN 0.293 nan 8.380 nan 0.000 0.455 140 P HA 0.010 nan 4.420 nan 0.000 0.267 140 P C 0.696 178.007 177.300 0.019 0.000 1.201 140 P CA 0.621 63.745 63.100 0.041 0.000 0.775 140 P CB 0.353 32.071 31.700 0.029 0.000 0.854 141 G N 0.494 109.303 108.800 0.014 0.000 2.155 141 G HA2 -0.169 3.791 3.960 0.000 0.000 0.257 141 G HA3 -0.169 3.791 3.960 0.000 0.000 0.257 141 G C 0.633 175.535 174.900 0.005 0.000 0.983 141 G CA -0.045 45.054 45.100 -0.000 0.000 0.676 141 G HN 0.903 nan 8.290 nan 0.000 0.528 142 G N -0.837 107.971 108.800 0.013 0.000 2.572 142 G HA2 0.590 4.550 3.960 0.000 0.000 0.261 142 G HA3 0.590 4.550 3.960 0.000 0.000 0.261 142 G C -0.018 174.889 174.900 0.013 0.000 1.197 142 G CA 0.748 45.853 45.100 0.009 0.000 0.870 142 G HN 1.292 nan 8.290 nan 0.000 0.548 143 S N -0.440 115.268 115.700 0.014 0.000 2.677 143 S HA 0.548 5.018 4.470 0.000 0.000 0.283 143 S C -0.612 174.006 174.600 0.031 0.000 1.159 143 S CA -0.738 57.479 58.200 0.028 0.000 1.001 143 S CB 0.529 63.752 63.200 0.040 0.000 1.032 143 S HN 0.451 nan 8.310 nan 0.000 0.487 144 I N 4.124 124.720 120.570 0.043 0.000 2.412 144 I HA 0.684 4.854 4.170 0.000 0.000 0.296 144 I C -0.396 175.812 176.117 0.152 0.000 0.987 144 I CA -0.968 60.368 61.300 0.060 0.000 1.180 144 I CB 1.883 39.882 38.000 -0.002 0.000 1.340 144 I HN 0.399 nan 8.210 nan 0.000 0.455 145 V N 4.662 124.692 119.914 0.194 0.000 2.888 145 V HA 0.901 5.021 4.120 0.000 0.000 0.309 145 V C -0.485 175.791 176.094 0.304 0.000 1.114 145 V CA -0.072 62.353 62.300 0.207 0.000 0.940 145 V CB 2.062 33.957 31.823 0.121 0.000 1.021 145 V HN 0.865 nan 8.190 nan 0.000 0.426 146 G N 5.535 114.451 108.800 0.192 0.000 2.533 146 G HA2 0.637 4.597 3.960 0.000 0.000 0.304 146 G HA3 0.637 4.597 3.960 0.000 0.000 0.304 146 G C -1.065 173.888 174.900 0.088 0.000 1.263 146 G CA -0.955 44.255 45.100 0.183 0.000 0.964 146 G HN 0.555 nan 8.290 nan 0.000 0.479 147 M N 1.837 121.532 119.600 0.159 0.000 2.144 147 M HA 0.353 4.833 4.480 0.000 0.000 0.356 147 M C -0.923 175.436 176.300 0.098 0.000 1.217 147 M CA -0.837 54.529 55.300 0.110 0.000 1.087 147 M CB 1.049 33.726 32.600 0.128 0.000 1.609 147 M HN 0.610 nan 8.290 nan 0.000 0.467 148 D N 2.218 122.648 120.400 0.050 0.000 2.433 148 D HA 0.528 5.168 4.640 0.000 0.000 0.236 148 D C -1.920 174.464 176.300 0.140 0.000 1.026 148 D CA -0.335 53.699 54.000 0.057 0.000 0.884 148 D CB 1.630 42.385 40.800 -0.075 0.000 1.384 148 D HN 0.428 nan 8.370 nan 0.000 0.477 149 F N 2.105 122.079 119.950 0.040 0.000 2.477 149 F HA 0.249 4.776 4.527 0.000 0.000 0.335 149 F C -0.318 175.494 175.800 0.018 0.000 1.130 149 F CA -1.049 56.944 58.000 -0.011 0.000 0.948 149 F CB 1.272 40.220 39.000 -0.087 0.000 1.154 149 F HN 0.206 nan 8.300 nan 0.000 0.439 150 D N 8.177 128.277 120.400 -0.499 0.000 2.479 150 D HA 0.028 4.669 4.640 0.000 0.000 0.257 150 D C -1.913 174.277 176.300 -0.183 0.000 1.230 150 D CA -0.979 52.879 54.000 -0.236 0.000 0.912 150 D CB 0.959 41.638 40.800 -0.202 0.000 1.130 150 D HN 0.268 nan 8.370 nan 0.000 0.515 151 P HA 0.115 nan 4.420 nan 0.000 0.280 151 P C 0.611 177.928 177.300 0.028 0.000 1.431 151 P CA -0.194 62.940 63.100 0.057 0.000 1.058 151 P CB 0.418 32.193 31.700 0.126 0.000 1.521 152 S N 0.443 116.144 115.700 0.002 0.000 2.402 152 S HA -0.126 4.344 4.470 0.000 0.000 0.233 152 S C 1.042 175.631 174.600 -0.018 0.000 1.030 152 S CA 1.099 59.297 58.200 -0.004 0.000 1.003 152 S CB -0.451 62.738 63.200 -0.017 0.000 0.813 152 S HN 0.327 nan 8.310 nan 0.000 0.477 153 R N 0.275 120.756 120.500 -0.031 0.000 2.740 153 R HA 0.702 5.042 4.340 0.000 0.000 0.282 153 R C -0.586 175.694 176.300 -0.032 0.000 0.969 153 R CA -0.563 55.512 56.100 -0.040 0.000 0.918 153 R CB 1.535 31.801 30.300 -0.056 0.000 1.175 153 R HN 0.190 nan 8.270 nan 0.000 0.464 154 A N 3.475 126.262 122.820 -0.056 0.000 2.366 154 A HA 0.559 4.879 4.320 0.000 0.000 0.249 154 A C 0.212 177.768 177.584 -0.047 0.000 1.084 154 A CA -0.129 51.862 52.037 -0.076 0.000 0.794 154 A CB 0.329 19.237 19.000 -0.154 0.000 1.034 154 A HN 0.824 nan 8.150 nan 0.000 0.491 155 M N 0.064 119.648 119.600 -0.027 0.000 2.773 155 M HA 0.601 5.081 4.480 0.000 0.000 0.270 155 M C -2.947 173.362 176.300 0.015 0.000 1.238 155 M CA -1.779 53.531 55.300 0.016 0.000 0.832 155 M CB 1.303 33.955 32.600 0.087 0.000 1.672 155 M HN 0.387 nan 8.290 nan 0.000 0.480 156 P HA 0.406 nan 4.420 nan 0.000 0.271 156 P C 0.408 177.755 177.300 0.078 0.000 1.218 156 P CA 0.821 63.941 63.100 0.033 0.000 0.780 156 P CB 1.180 32.900 31.700 0.034 0.000 0.901 157 A N 1.599 124.462 122.820 0.072 0.000 1.699 157 A HA -0.365 3.955 4.320 0.000 0.000 0.227 157 A C 1.688 179.359 177.584 0.145 0.000 0.493 157 A CA 1.551 53.645 52.037 0.097 0.000 1.113 157 A CB -2.881 16.173 19.000 0.090 0.000 1.450 157 A HN 0.528 nan 8.150 nan 0.000 0.714 158 Y N 1.612 121.923 120.300 0.018 0.000 2.333 158 Y HA -0.116 4.434 4.550 0.000 0.000 0.290 158 Y C 1.650 177.588 175.900 0.062 0.000 1.144 158 Y CA 1.774 59.887 58.100 0.022 0.000 1.228 158 Y CB -0.188 38.307 38.460 0.059 0.000 0.985 158 Y HN 0.709 nan 8.280 nan 0.000 0.542 159 N N -1.358 117.429 118.700 0.145 0.000 1.154 159 N HA -0.387 4.353 4.740 0.000 0.000 0.135 159 N C 0.882 176.449 175.510 0.094 0.000 0.562 159 N CA 2.237 55.345 53.050 0.097 0.000 0.947 159 N CB -1.720 36.889 38.487 0.204 0.000 1.354 159 N HN 0.478 nan 8.380 nan 0.000 0.505 160 W N 0.369 121.783 121.300 0.190 0.000 2.611 160 W HA 0.126 4.786 4.660 0.000 0.000 0.251 160 W C 2.479 179.002 176.519 0.007 0.000 1.265 160 W CA 0.417 57.833 57.345 0.118 0.000 1.295 160 W CB -0.295 29.154 29.460 -0.018 0.000 1.129 160 W HN 0.362 nan 8.180 nan 0.000 0.630 161 M N 0.260 119.875 119.600 0.026 0.000 2.175 161 M HA -0.131 4.349 4.480 0.000 0.000 0.264 161 M C 1.981 178.287 176.300 0.011 0.000 1.063 161 M CA 1.942 57.113 55.300 -0.215 0.000 1.119 161 M CB -1.016 31.017 32.600 -0.945 0.000 1.377 161 M HN -0.151 nan 8.290 nan 0.000 0.415 162 T N -0.732 113.946 114.554 0.207 0.000 2.746 162 T HA -0.116 4.234 4.350 0.000 0.000 0.267 162 T C 1.860 176.690 174.700 0.218 0.000 1.039 162 T CA 1.744 64.055 62.100 0.351 0.000 1.142 162 T CB -0.861 68.183 68.868 0.294 0.000 0.866 162 T HN 0.251 nan 8.240 nan 0.000 0.444 163 V N 1.987 122.016 119.914 0.191 0.000 2.343 163 V HA -0.150 3.970 4.120 0.000 0.000 0.247 163 V C 3.003 179.225 176.094 0.214 0.000 1.051 163 V CA 1.576 64.004 62.300 0.213 0.000 1.036 163 V CB -1.377 30.637 31.823 0.318 0.000 0.654 163 V HN 0.571 nan 8.190 nan 0.000 0.451 164 A N -0.473 122.470 122.820 0.205 0.000 1.930 164 A HA -0.160 4.160 4.320 0.000 0.000 0.217 164 A C 2.293 179.971 177.584 0.157 0.000 1.175 164 A CA 1.458 53.596 52.037 0.167 0.000 0.627 164 A CB -0.353 18.724 19.000 0.129 0.000 0.815 164 A HN 0.382 nan 8.150 nan 0.000 0.443 165 K N 0.276 120.785 120.400 0.182 0.000 2.103 165 K HA 0.006 4.326 4.320 0.000 0.000 0.204 165 K C 2.249 178.931 176.600 0.137 0.000 1.052 165 K CA 1.356 57.755 56.287 0.188 0.000 0.945 165 K CB -0.627 32.055 32.500 0.304 0.000 0.722 165 K HN 0.450 nan 8.250 nan 0.000 0.443 166 S N 1.197 116.982 115.700 0.141 0.000 2.382 166 S HA -0.122 4.348 4.470 0.000 0.000 0.228 166 S C 2.076 176.736 174.600 0.101 0.000 1.027 166 S CA 1.233 59.499 58.200 0.110 0.000 0.991 166 S CB -0.159 63.107 63.200 0.110 0.000 0.823 166 S HN 0.429 nan 8.310 nan 0.000 0.469 167 A N 1.539 124.429 122.820 0.116 0.000 1.930 167 A HA 0.069 4.389 4.320 0.000 0.000 0.217 167 A C 2.049 179.682 177.584 0.083 0.000 1.175 167 A CA 0.893 52.994 52.037 0.107 0.000 0.627 167 A CB -0.655 18.422 19.000 0.128 0.000 0.815 167 A HN 0.462 nan 8.150 nan 0.000 0.443 168 L N -0.134 121.131 121.223 0.070 0.000 2.083 168 L HA -0.178 4.162 4.340 0.000 0.000 0.209 168 L C 2.201 179.045 176.870 -0.043 0.000 1.083 168 L CA 2.208 57.053 54.840 0.009 0.000 0.752 168 L CB -0.622 41.443 42.059 0.010 0.000 0.899 168 L HN 0.536 nan 8.230 nan 0.000 0.433 169 E N -0.713 119.484 120.200 -0.005 0.000 2.106 169 E HA -0.174 4.176 4.350 0.000 0.000 0.192 169 E C 2.221 178.843 176.600 0.036 0.000 0.984 169 E CA 1.177 57.569 56.400 -0.014 0.000 0.806 169 E CB 0.037 29.743 29.700 0.010 0.000 0.750 169 E HN 0.409 nan 8.360 nan 0.000 0.458 170 S N 0.418 116.168 115.700 0.083 0.000 2.344 170 S HA -0.147 4.323 4.470 0.000 0.000 0.217 170 S C 2.214 176.951 174.600 0.228 0.000 1.033 170 S CA 0.984 59.281 58.200 0.162 0.000 1.017 170 S CB -0.222 63.067 63.200 0.149 0.000 0.941 170 S HN 0.058 nan 8.310 nan 0.000 0.430 171 V N 2.808 122.807 119.914 0.143 0.000 2.277 171 V HA -0.290 3.830 4.120 0.000 0.000 0.253 171 V C 2.316 178.531 176.094 0.201 0.000 1.067 171 V CA 2.347 64.737 62.300 0.149 0.000 1.047 171 V CB -1.100 30.772 31.823 0.081 0.000 0.649 171 V HN 0.568 nan 8.190 nan 0.000 0.447 172 N N 0.330 119.077 118.700 0.077 0.000 2.094 172 N HA -0.229 4.512 4.740 0.000 0.000 0.191 172 N C 1.883 177.455 175.510 0.104 0.000 1.023 172 N CA 1.879 54.952 53.050 0.038 0.000 0.857 172 N CB -0.266 38.129 38.487 -0.154 0.000 1.013 172 N HN 0.476 nan 8.380 nan 0.000 0.426 173 R N -1.494 119.063 120.500 0.095 0.000 2.120 173 R HA -0.043 4.297 4.340 0.000 0.000 0.234 173 R C 1.650 177.922 176.300 -0.047 0.000 1.123 173 R CA 1.289 57.394 56.100 0.008 0.000 0.975 173 R CB -0.319 29.957 30.300 -0.039 0.000 0.866 173 R HN 0.294 nan 8.270 nan 0.000 0.446 174 F N -0.624 119.348 119.950 0.036 0.000 2.416 174 F HA -0.052 4.475 4.527 0.000 0.000 0.296 174 F C 2.146 177.969 175.800 0.039 0.000 1.099 174 F CA 0.547 58.568 58.000 0.034 0.000 1.427 174 F CB -0.025 38.992 39.000 0.028 0.000 1.079 174 F HN -0.240 nan 8.300 nan 0.000 0.536 175 V N -0.164 119.883 119.914 0.222 0.000 2.427 175 V HA -0.269 3.851 4.120 0.000 0.000 0.248 175 V C 2.559 178.713 176.094 0.101 0.000 1.051 175 V CA 1.647 64.034 62.300 0.145 0.000 1.048 175 V CB -1.296 30.643 31.823 0.194 0.000 0.666 175 V HN 0.331 nan 8.190 nan 0.000 0.456 176 A N 0.047 122.921 122.820 0.090 0.000 1.972 176 A HA -0.223 4.097 4.320 0.000 0.000 0.219 176 A C 2.391 179.995 177.584 0.033 0.000 1.169 176 A CA 1.725 53.792 52.037 0.051 0.000 0.635 176 A CB -0.450 18.565 19.000 0.025 0.000 0.810 176 A HN 0.524 nan 8.150 nan 0.000 0.446 177 R N -0.533 119.976 120.500 0.015 0.000 2.066 177 R HA -0.090 4.250 4.340 0.000 0.000 0.232 177 R C 2.060 178.396 176.300 0.059 0.000 1.131 177 R CA 1.358 57.464 56.100 0.009 0.000 0.955 177 R CB -0.234 30.054 30.300 -0.020 0.000 0.851 177 R HN 0.490 nan 8.270 nan 0.000 0.432 178 E N 0.728 120.982 120.200 0.090 0.000 2.047 178 E HA -0.117 4.233 4.350 0.000 0.000 0.191 178 E C 2.027 178.751 176.600 0.207 0.000 0.987 178 E CA 1.345 57.827 56.400 0.136 0.000 0.799 178 E CB -0.336 29.435 29.700 0.118 0.000 0.752 178 E HN 0.312 nan 8.360 nan 0.000 0.449 179 A N 1.300 124.201 122.820 0.135 0.000 2.019 179 A HA -0.072 4.248 4.320 0.000 0.000 0.219 179 A C 2.448 180.140 177.584 0.180 0.000 1.164 179 A CA 1.770 53.890 52.037 0.138 0.000 0.644 179 A CB -1.042 17.984 19.000 0.042 0.000 0.805 179 A HN 0.326 nan 8.150 nan 0.000 0.449 180 G N 0.008 108.876 108.800 0.114 0.000 2.442 180 G HA2 -0.259 3.701 3.960 0.000 0.000 0.219 180 G HA3 -0.259 3.701 3.960 0.000 0.000 0.219 180 G C 1.598 176.537 174.900 0.065 0.000 1.141 180 G CA 1.103 46.246 45.100 0.073 0.000 0.763 180 G HN 0.605 nan 8.290 nan 0.000 0.554 181 K N -0.674 119.765 120.400 0.065 0.000 2.160 181 K HA -0.131 4.189 4.320 0.000 0.000 0.206 181 K C 1.785 178.285 176.600 -0.166 0.000 1.047 181 K CA 1.291 57.536 56.287 -0.071 0.000 0.930 181 K CB -0.228 32.190 32.500 -0.137 0.000 0.720 181 K HN 0.525 nan 8.250 nan 0.000 0.450 182 Y N -0.769 119.527 120.300 -0.007 0.000 2.457 182 Y HA 0.198 4.748 4.550 0.000 0.000 0.263 182 Y C 1.371 177.266 175.900 -0.008 0.000 1.164 182 Y CA 0.188 58.283 58.100 -0.008 0.000 1.274 182 Y CB 0.802 39.256 38.460 -0.009 0.000 1.097 182 Y HN 0.181 nan 8.280 nan 0.000 0.523 183 G N 0.506 109.379 108.800 0.122 0.000 2.143 183 G HA2 -0.247 3.713 3.960 0.000 0.000 0.248 183 G HA3 -0.247 3.713 3.960 0.000 0.000 0.248 183 G C -0.287 174.653 174.900 0.068 0.000 0.991 183 G CA 0.248 45.390 45.100 0.069 0.000 0.689 183 G HN 0.142 nan 8.290 nan 0.000 0.522 184 V N 0.552 120.520 119.914 0.090 0.000 2.547 184 V HA 0.674 4.794 4.120 0.000 0.000 0.299 184 V C 0.747 176.868 176.094 0.044 0.000 1.040 184 V CA -0.880 61.450 62.300 0.051 0.000 0.913 184 V CB 1.648 33.483 31.823 0.020 0.000 0.992 184 V HN 0.423 nan 8.190 nan 0.000 0.449 185 R N 1.807 122.327 120.500 0.034 0.000 2.598 185 R HA 0.725 5.065 4.340 0.000 0.000 0.279 185 R C -0.569 175.762 176.300 0.053 0.000 0.984 185 R CA -0.494 55.630 56.100 0.040 0.000 0.999 185 R CB 1.698 32.020 30.300 0.036 0.000 1.114 185 R HN 0.625 nan 8.270 nan 0.000 0.493 186 S N 1.465 117.207 115.700 0.069 0.000 2.707 186 S HA 0.438 4.908 4.470 0.000 0.000 0.303 186 S C -1.305 173.349 174.600 0.090 0.000 1.132 186 S CA -0.777 57.496 58.200 0.121 0.000 1.046 186 S CB 0.415 63.713 63.200 0.163 0.000 1.004 186 S HN 0.627 nan 8.310 nan 0.000 0.483 187 N N 3.014 121.763 118.700 0.082 0.000 2.416 187 N HA 0.515 5.255 4.740 0.000 0.000 0.276 187 N C -1.802 173.687 175.510 -0.035 0.000 1.261 187 N CA -0.655 52.399 53.050 0.007 0.000 0.790 187 N CB 1.414 39.907 38.487 0.009 0.000 1.554 187 N HN 0.344 nan 8.380 nan 0.000 0.481 188 L N 0.721 121.879 121.223 -0.109 0.000 2.334 188 L HA 0.586 4.926 4.340 0.000 0.000 0.270 188 L C -0.250 176.535 176.870 -0.142 0.000 1.018 188 L CA -0.917 53.836 54.840 -0.146 0.000 0.811 188 L CB 1.661 43.596 42.059 -0.208 0.000 1.271 188 L HN 0.284 nan 8.230 nan 0.000 0.443 189 V N 1.578 121.426 119.914 -0.109 0.000 2.376 189 V HA 0.616 4.736 4.120 0.000 0.000 0.287 189 V C -0.031 175.982 176.094 -0.135 0.000 1.015 189 V CA -0.954 61.278 62.300 -0.114 0.000 0.834 189 V CB 1.397 33.212 31.823 -0.013 0.000 1.001 189 V HN 0.824 nan 8.190 nan 0.000 0.428 190 A N 4.565 127.206 122.820 -0.298 0.000 2.415 190 A HA 0.778 5.098 4.320 0.000 0.000 0.309 190 A C 0.593 178.130 177.584 -0.078 0.000 1.356 190 A CA 0.061 51.955 52.037 -0.240 0.000 0.998 190 A CB 0.106 18.816 19.000 -0.483 0.000 1.145 190 A HN 1.167 nan 8.150 nan 0.000 0.545 191 A N 2.597 125.436 122.820 0.033 0.000 2.304 191 A HA 0.714 5.034 4.320 0.000 0.000 0.301 191 A C 0.855 178.441 177.584 0.003 0.000 1.132 191 A CA 0.136 52.221 52.037 0.081 0.000 0.819 191 A CB 0.414 19.512 19.000 0.164 0.000 1.094 191 A HN 1.330 nan 8.150 nan 0.000 0.492 192 G N 0.353 108.990 108.800 -0.272 0.000 2.580 192 G HA2 0.516 4.476 3.960 0.000 0.000 0.278 192 G HA3 0.516 4.476 3.960 0.000 0.000 0.278 192 G C -2.765 172.021 174.900 -0.190 0.000 1.212 192 G CA -1.436 43.167 45.100 -0.830 0.000 0.939 192 G HN 0.515 nan 8.290 nan 0.000 0.513 193 P HA 0.108 nan 4.420 nan 0.000 0.261 193 P C -0.504 176.909 177.300 0.189 0.000 1.183 193 P CA 0.314 63.349 63.100 -0.109 0.000 0.761 193 P CB 0.457 32.035 31.700 -0.205 0.000 0.785 194 I N 3.850 124.462 120.570 0.069 0.000 2.439 194 I HA 0.248 4.418 4.170 0.000 0.000 0.283 194 I C 0.749 176.868 176.117 0.004 0.000 1.023 194 I CA -0.723 60.602 61.300 0.043 0.000 1.100 194 I CB 1.355 39.393 38.000 0.064 0.000 1.238 194 I HN 0.222 nan 8.210 nan 0.000 0.445 195 R N 4.515 125.007 120.500 -0.014 0.000 2.473 195 R HA 0.272 4.612 4.340 0.000 0.000 0.315 195 R C -0.199 176.101 176.300 0.000 0.000 0.972 195 R CA 0.366 56.459 56.100 -0.011 0.000 1.047 195 R CB 0.288 30.577 30.300 -0.017 0.000 0.932 195 R HN 0.586 nan 8.270 nan 0.000 0.411 221 G N 1.971 110.864 108.800 0.155 0.000 2.469 221 G HA2 -0.284 3.676 3.960 0.000 0.000 0.219 221 G HA3 -0.284 3.676 3.960 0.000 0.000 0.219 221 G C 1.212 176.195 174.900 0.139 0.000 1.150 221 G CA 1.048 46.220 45.100 0.119 0.000 0.763 221 G HN 0.427 nan 8.290 nan 0.000 0.561 222 W N 1.122 122.459 121.300 0.061 0.000 2.358 222 W HA -0.075 4.585 4.660 0.000 0.000 0.303 222 W C 2.053 178.636 176.519 0.106 0.000 1.208 222 W CA 1.665 59.038 57.345 0.047 0.000 1.274 222 W CB -0.285 29.205 29.460 0.050 0.000 1.138 222 W HN 0.308 nan 8.180 nan 0.000 0.515 223 D N -0.267 120.367 120.400 0.389 0.000 2.263 223 D HA -0.213 4.427 4.640 0.000 0.000 0.208 223 D C 2.083 178.475 176.300 0.153 0.000 0.971 223 D CA 1.382 55.557 54.000 0.291 0.000 0.867 223 D CB -0.108 40.827 40.800 0.225 0.000 0.929 223 D HN 0.227 nan 8.370 nan 0.000 0.492 224 Q N -0.391 119.468 119.800 0.098 0.000 1.961 224 Q HA -0.039 4.301 4.340 0.000 0.000 0.197 224 Q C 2.288 178.276 176.000 -0.021 0.000 0.977 224 Q CA 0.671 56.494 55.803 0.033 0.000 0.830 224 Q CB 0.073 28.822 28.738 0.019 0.000 0.896 224 Q HN 0.064 nan 8.270 nan 0.000 0.437 225 R N 0.374 120.821 120.500 -0.088 0.000 2.103 225 R HA -0.059 4.281 4.340 0.000 0.000 0.242 225 R C 0.490 176.701 176.300 -0.147 0.000 1.142 225 R CA 0.813 56.812 56.100 -0.167 0.000 0.960 225 R CB -0.462 29.654 30.300 -0.307 0.000 0.858 225 R HN 0.250 nan 8.270 nan 0.000 0.439 226 A N 1.671 124.426 122.820 -0.108 0.000 2.505 226 A HA 0.104 4.425 4.320 0.000 0.000 0.271 226 A C -1.746 175.852 177.584 0.025 0.000 1.112 226 A CA -1.002 51.027 52.037 -0.014 0.000 0.781 226 A CB 0.117 19.212 19.000 0.158 0.000 1.059 226 A HN 0.076 nan 8.150 nan 0.000 0.508 227 P HA -0.165 nan 4.420 nan 0.000 0.219 227 P C 0.939 178.263 177.300 0.040 0.000 1.146 227 P CA 1.255 64.359 63.100 0.007 0.000 0.808 227 P CB -0.030 31.663 31.700 -0.012 0.000 0.779 228 I N -6.092 114.522 120.570 0.075 0.000 3.914 228 I HA 0.481 4.651 4.170 0.000 0.000 0.333 228 I C 0.671 176.866 176.117 0.130 0.000 1.449 228 I CA -0.342 61.013 61.300 0.092 0.000 1.135 228 I CB -0.505 37.554 38.000 0.099 0.000 1.073 228 I HN -0.064 nan 8.210 nan 0.000 0.401 229 G N 1.413 110.306 108.800 0.154 0.000 2.855 229 G HA2 -0.276 3.684 3.960 0.000 0.000 0.352 229 G HA3 -0.276 3.684 3.960 0.000 0.000 0.352 229 G C -1.242 173.879 174.900 0.369 0.000 1.415 229 G CA -0.069 45.154 45.100 0.205 0.000 0.871 229 G HN 0.586 nan 8.290 nan 0.000 0.543 230 W N 1.174 122.546 121.300 0.120 0.000 3.439 230 W HA 0.535 5.195 4.660 0.000 0.000 0.323 230 W C -1.408 175.161 176.519 0.083 0.000 1.174 230 W CA -0.774 56.656 57.345 0.142 0.000 1.224 230 W CB 1.992 31.629 29.460 0.296 0.000 1.348 230 W HN 0.751 nan 8.180 nan 0.000 0.498 231 N N 5.772 124.043 118.700 -0.716 0.000 2.564 231 N HA 0.210 4.950 4.740 0.000 0.000 0.248 231 N C 0.509 175.562 175.510 -0.762 0.000 0.986 231 N CA -0.383 52.343 53.050 -0.541 0.000 0.921 231 N CB 0.865 39.144 38.487 -0.347 0.000 1.136 231 N HN 0.505 nan 8.380 nan 0.000 0.509 232 M N 1.081 120.405 119.600 -0.460 0.000 2.581 232 M HA 0.243 4.723 4.480 0.000 0.000 0.224 232 M C 0.162 176.357 176.300 -0.174 0.000 1.171 232 M CA 0.441 55.576 55.300 -0.276 0.000 0.993 232 M CB 0.057 32.648 32.600 -0.014 0.000 1.685 232 M HN 0.124 nan 8.290 nan 0.000 0.479 233 K N 0.165 120.449 120.400 -0.193 0.000 2.358 233 K HA 0.153 4.473 4.320 0.000 0.000 0.197 233 K C -0.348 176.146 176.600 -0.177 0.000 1.025 233 K CA 0.001 56.207 56.287 -0.135 0.000 1.104 233 K CB 0.480 32.923 32.500 -0.093 0.000 0.855 233 K HN 0.217 nan 8.250 nan 0.000 0.531 234 D N 0.161 120.396 120.400 -0.275 0.000 2.425 234 D HA 0.291 4.931 4.640 0.000 0.000 0.240 234 D C -0.265 175.814 176.300 -0.367 0.000 1.080 234 D CA -0.387 53.431 54.000 -0.305 0.000 0.836 234 D CB 1.746 42.368 40.800 -0.296 0.000 1.125 234 D HN 0.067 nan 8.370 nan 0.000 0.525 235 A N 2.724 125.297 122.820 -0.411 0.000 2.390 235 A HA 0.103 4.423 4.320 0.000 0.000 0.232 235 A C 1.741 179.183 177.584 -0.237 0.000 1.233 235 A CA 0.192 52.026 52.037 -0.339 0.000 0.907 235 A CB 0.031 18.791 19.000 -0.400 0.000 0.967 235 A HN 0.561 nan 8.150 nan 0.000 0.512 236 T N 1.961 116.372 114.554 -0.238 0.000 2.684 236 T HA -0.099 4.251 4.350 0.000 0.000 0.267 236 T C -0.262 174.420 174.700 -0.029 0.000 1.036 236 T CA 1.867 63.912 62.100 -0.092 0.000 1.148 236 T CB -1.067 67.759 68.868 -0.070 0.000 0.863 236 T HN 0.461 nan 8.240 nan 0.000 0.436 237 P HA 0.000 nan 4.420 nan 0.000 0.216 237 P C 1.709 179.064 177.300 0.091 0.000 1.153 237 P CA 0.774 63.893 63.100 0.032 0.000 0.848 237 P CB -0.305 31.417 31.700 0.037 0.000 0.787 238 V N 1.025 121.007 119.914 0.113 0.000 2.287 238 V HA -0.254 3.866 4.120 0.000 0.000 0.248 238 V C 2.864 179.020 176.094 0.104 0.000 1.053 238 V CA 2.398 64.790 62.300 0.153 0.000 1.027 238 V CB -1.776 30.157 31.823 0.184 0.000 0.646 238 V HN 0.114 nan 8.190 nan 0.000 0.447 239 A N -0.660 122.207 122.820 0.079 0.000 1.902 239 A HA -0.230 4.090 4.320 0.000 0.000 0.217 239 A C 2.328 179.953 177.584 0.068 0.000 1.181 239 A CA 1.897 53.985 52.037 0.085 0.000 0.623 239 A CB -0.431 18.630 19.000 0.102 0.000 0.818 239 A HN 0.512 nan 8.150 nan 0.000 0.443 240 K N -1.014 119.419 120.400 0.056 0.000 2.026 240 K HA -0.110 4.210 4.320 0.000 0.000 0.208 240 K C 2.126 178.760 176.600 0.057 0.000 1.048 240 K CA 1.796 58.111 56.287 0.047 0.000 0.929 240 K CB -0.475 32.047 32.500 0.036 0.000 0.713 240 K HN 0.472 nan 8.250 nan 0.000 0.439 241 T N 1.280 115.875 114.554 0.069 0.000 2.788 241 T HA -0.092 4.258 4.350 0.000 0.000 0.268 241 T C 1.980 176.721 174.700 0.068 0.000 1.044 241 T CA 1.044 63.187 62.100 0.072 0.000 1.139 241 T CB -0.112 68.807 68.868 0.085 0.000 0.867 241 T HN -0.049 nan 8.240 nan 0.000 0.454 242 V N 1.007 120.964 119.914 0.071 0.000 2.407 242 V HA -0.211 3.909 4.120 0.000 0.000 0.248 242 V C 2.775 178.910 176.094 0.068 0.000 1.055 242 V CA 1.345 63.688 62.300 0.071 0.000 1.049 242 V CB -0.903 30.967 31.823 0.078 0.000 0.662 242 V HN 0.613 nan 8.190 nan 0.000 0.455 243 C N 0.417 119.755 119.300 0.065 0.000 2.425 243 C HA -0.053 4.407 4.460 0.000 0.000 0.277 243 C C 3.108 178.145 174.990 0.078 0.000 1.280 243 C CA 0.606 59.662 59.018 0.063 0.000 1.744 243 C CB -1.430 26.341 27.740 0.053 0.000 1.989 243 C HN 0.624 nan 8.230 nan 0.000 0.491 244 A N 0.424 123.292 122.820 0.079 0.000 1.902 244 A HA -0.095 4.225 4.320 0.000 0.000 0.217 244 A C 2.014 179.665 177.584 0.112 0.000 1.181 244 A CA 1.404 53.501 52.037 0.100 0.000 0.623 244 A CB -0.524 18.525 19.000 0.083 0.000 0.818 244 A HN 0.461 nan 8.150 nan 0.000 0.443 245 L N -0.519 120.756 121.223 0.087 0.000 2.201 245 L HA -0.043 4.297 4.340 0.000 0.000 0.212 245 L C 2.271 179.186 176.870 0.076 0.000 1.105 245 L CA 1.345 56.231 54.840 0.078 0.000 0.775 245 L CB -1.214 40.883 42.059 0.064 0.000 0.913 245 L HN 0.402 nan 8.230 nan 0.000 0.440 246 L N -1.058 120.211 121.223 0.076 0.000 2.418 246 L HA -0.022 4.318 4.340 0.000 0.000 0.218 246 L C 1.684 178.598 176.870 0.074 0.000 1.125 246 L CA -0.007 54.873 54.840 0.067 0.000 0.835 246 L CB -0.305 41.790 42.059 0.060 0.000 0.953 246 L HN 0.276 nan 8.230 nan 0.000 0.454 247 S N -1.129 114.637 115.700 0.109 0.000 2.626 247 S HA 0.016 4.486 4.470 0.000 0.000 0.257 247 S C 0.608 175.261 174.600 0.089 0.000 1.288 247 S CA -0.503 57.787 58.200 0.149 0.000 0.980 247 S CB 0.678 64.053 63.200 0.291 0.000 0.975 247 S HN 0.120 nan 8.310 nan 0.000 0.577 248 D N -0.526 119.883 120.400 0.015 0.000 2.342 248 D HA 0.125 4.765 4.640 0.000 0.000 0.221 248 D C -0.058 176.072 176.300 -0.283 0.000 1.101 248 D CA 0.253 54.163 54.000 -0.151 0.000 0.837 248 D CB -0.133 40.518 40.800 -0.247 0.000 0.938 248 D HN 0.673 nan 8.370 nan 0.000 0.508 249 W N 0.272 121.583 121.300 0.018 0.000 3.278 249 W HA 0.271 4.931 4.660 0.000 0.000 0.308 249 W C 0.754 177.285 176.519 0.020 0.000 1.253 249 W CA -0.068 57.288 57.345 0.019 0.000 1.759 249 W CB 0.534 30.006 29.460 0.019 0.000 1.093 249 W HN -0.150 nan 8.180 nan 0.000 0.648 250 L N 2.122 123.443 121.223 0.163 0.000 2.913 250 L HA 0.230 4.570 4.340 0.000 0.000 0.283 250 L C -1.397 175.505 176.870 0.053 0.000 1.336 250 L CA -0.950 53.957 54.840 0.112 0.000 0.815 250 L CB 0.748 42.873 42.059 0.110 0.000 1.188 250 L HN -0.253 nan 8.230 nan 0.000 0.551 251 P HA -0.049 nan 4.420 nan 0.000 0.234 251 P C 0.939 178.240 177.300 0.002 0.000 1.167 251 P CA 0.678 63.771 63.100 -0.011 0.000 0.763 251 P CB 0.524 32.192 31.700 -0.054 0.000 0.835 252 A N -1.195 121.635 122.820 0.016 0.000 2.469 252 A HA 0.263 4.583 4.320 0.000 0.000 0.245 252 A C 0.726 178.323 177.584 0.022 0.000 1.221 252 A CA 0.128 52.174 52.037 0.016 0.000 0.946 252 A CB -0.237 18.773 19.000 0.016 0.000 1.049 252 A HN 0.071 nan 8.150 nan 0.000 0.529 253 T N 0.747 115.319 114.554 0.030 0.000 2.806 253 T HA 0.547 4.897 4.350 0.000 0.000 0.290 253 T C -0.354 174.362 174.700 0.025 0.000 0.966 253 T CA 0.131 62.249 62.100 0.030 0.000 1.060 253 T CB 1.287 70.178 68.868 0.038 0.000 0.927 253 T HN 0.183 nan 8.240 nan 0.000 0.485 254 T N 1.064 115.630 114.554 0.019 0.000 2.886 254 T HA 0.517 4.867 4.350 0.000 0.000 0.330 254 T C 0.560 175.265 174.700 0.009 0.000 1.488 254 T CA 0.334 62.446 62.100 0.019 0.000 1.054 254 T CB 0.921 69.800 68.868 0.019 0.000 1.348 254 T HN 1.060 nan 8.240 nan 0.000 0.489 255 G N 2.922 111.730 108.800 0.014 0.000 2.356 255 G HA2 -0.152 3.808 3.960 0.000 0.000 0.296 255 G HA3 -0.152 3.808 3.960 0.000 0.000 0.296 255 G C -0.222 174.672 174.900 -0.010 0.000 1.022 255 G CA 0.866 45.967 45.100 0.001 0.000 0.961 255 G HN 0.814 nan 8.290 nan 0.000 0.510 256 D N -1.106 119.286 120.400 -0.013 0.000 2.732 256 D HA 0.747 5.387 4.640 0.000 0.000 0.292 256 D C -0.125 176.141 176.300 -0.057 0.000 1.135 256 D CA -0.632 53.358 54.000 -0.016 0.000 1.071 256 D CB 1.527 42.329 40.800 0.003 0.000 1.457 256 D HN 0.119 nan 8.370 nan 0.000 0.547 257 I N 1.564 122.090 120.570 -0.074 0.000 2.548 257 I HA 0.314 4.484 4.170 0.000 0.000 0.287 257 I C -0.924 175.032 176.117 -0.267 0.000 1.103 257 I CA -0.651 60.512 61.300 -0.228 0.000 1.049 257 I CB 1.923 39.731 38.000 -0.320 0.000 1.232 257 I HN 0.175 nan 8.210 nan 0.000 0.429 258 I N 6.515 126.911 120.570 -0.289 0.000 2.354 258 I HA 0.287 4.457 4.170 0.000 0.000 0.292 258 I C -0.784 175.146 176.117 -0.312 0.000 0.989 258 I CA -0.305 60.901 61.300 -0.157 0.000 1.188 258 I CB 0.764 38.747 38.000 -0.029 0.000 1.342 258 I HN 0.246 nan 8.210 nan 0.000 0.457 259 Y N 4.785 125.056 120.300 -0.049 0.000 2.341 259 Y HA 0.583 5.133 4.550 0.000 0.000 0.340 259 Y C 0.600 176.503 175.900 0.004 0.000 0.997 259 Y CA -0.892 57.150 58.100 -0.096 0.000 1.149 259 Y CB 1.289 39.581 38.460 -0.280 0.000 1.171 259 Y HN 0.622 nan 8.280 nan 0.000 0.494 260 A N 2.882 125.765 122.820 0.105 0.000 3.173 260 A HA 0.266 4.586 4.320 0.000 0.000 0.304 260 A C 0.178 177.806 177.584 0.074 0.000 1.318 260 A CA -0.423 51.710 52.037 0.160 0.000 1.069 260 A CB -0.619 18.491 19.000 0.182 0.000 1.147 260 A HN 0.769 nan 8.150 nan 0.000 0.547 261 D N -0.374 120.037 120.400 0.019 0.000 2.513 261 D HA 0.198 4.838 4.640 0.000 0.000 0.222 261 D C 0.916 177.167 176.300 -0.081 0.000 1.210 261 D CA 0.441 54.294 54.000 -0.245 0.000 0.825 261 D CB -0.337 40.505 40.800 0.070 0.000 1.037 261 D HN 0.895 nan 8.370 nan 0.000 0.506 262 G N 0.541 109.445 108.800 0.173 0.000 2.160 262 G HA2 -0.122 3.838 3.960 0.000 0.000 0.251 262 G HA3 -0.122 3.838 3.960 0.000 0.000 0.251 262 G C 1.190 176.156 174.900 0.111 0.000 1.008 262 G CA 0.459 45.714 45.100 0.257 0.000 0.724 262 G HN 1.371 nan 8.290 nan 0.000 0.514 263 G N -1.452 107.397 108.800 0.082 0.000 2.179 263 G HA2 0.068 4.028 3.960 0.000 0.000 0.257 263 G HA3 0.068 4.028 3.960 0.000 0.000 0.257 263 G C 1.473 176.295 174.900 -0.131 0.000 1.010 263 G CA 1.251 46.349 45.100 -0.003 0.000 0.736 263 G HN 2.096 nan 8.290 nan 0.000 0.513 264 A N 0.083 122.798 122.820 -0.175 0.000 1.930 264 A HA 0.126 4.446 4.320 0.000 0.000 0.217 264 A C 1.799 179.127 177.584 -0.427 0.000 1.175 264 A CA 2.097 53.873 52.037 -0.434 0.000 0.627 264 A CB -0.611 17.801 19.000 -0.980 0.000 0.815 264 A HN 1.568 nan 8.150 nan 0.000 0.443 265 H N -0.739 118.073 119.070 -0.430 0.000 2.545 265 H HA -0.014 4.542 4.556 0.000 0.000 0.282 265 H C 1.533 176.656 175.328 -0.342 0.000 1.020 265 H CA 1.659 57.459 56.048 -0.413 0.000 1.243 265 H CB -0.475 29.010 29.762 -0.462 0.000 1.377 265 H HN 0.417 nan 8.280 nan 0.000 0.581 266 T N -2.631 111.497 114.554 -0.711 0.000 3.107 266 T HA 0.083 4.433 4.350 0.000 0.000 0.249 266 T C 0.433 174.930 174.700 -0.339 0.000 1.096 266 T CA -0.441 61.309 62.100 -0.583 0.000 1.012 266 T CB 0.149 68.726 68.868 -0.484 0.000 0.977 266 T HN 0.248 nan 8.240 nan 0.000 0.527 267 Q N 0.737 120.357 119.800 -0.300 0.000 2.330 267 Q HA 0.442 4.782 4.340 0.000 0.000 0.269 267 Q C 0.364 176.238 176.000 -0.210 0.000 1.022 267 Q CA -0.612 55.059 55.803 -0.221 0.000 0.796 267 Q CB 2.406 31.028 28.738 -0.194 0.000 1.271 267 Q HN 0.161 nan 8.270 nan 0.000 0.450 268 L N 2.742 123.866 121.223 -0.165 0.000 1.988 268 L HA 0.046 4.386 4.340 0.000 0.000 0.207 268 L C 0.140 176.930 176.870 -0.134 0.000 1.071 268 L CA 1.940 56.694 54.840 -0.143 0.000 0.744 268 L CB 0.176 42.168 42.059 -0.112 0.000 0.893 268 L HN 0.495 nan 8.230 nan 0.000 0.433 269 L N 0.000 121.155 121.223 -0.113 0.000 2.949 269 L HA 0.000 4.340 4.340 0.000 0.000 0.249 269 L CA 0.000 54.782 54.840 -0.096 0.000 0.813 269 L CB 0.000 42.015 42.059 -0.073 0.000 0.961 269 L HN 0.000 nan 8.230 nan 0.000 0.502