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 2x23_1_E 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 GPIRTLAMSA DATA SEQUENCE IVGGALGEEA GAQIQLLEEG 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 0.033 0.000 1.109 2 T CA 0.000 62.116 62.100 0.027 0.000 1.349 2 T CB 0.000 68.888 68.868 0.034 0.000 0.612 3 G N 1.163 109.984 108.800 0.035 0.000 2.432 3 G HA2 0.488 4.448 3.960 -0.000 0.000 0.257 3 G HA3 0.488 4.448 3.960 -0.000 0.000 0.257 3 G C 1.130 176.068 174.900 0.063 0.000 1.238 3 G CA -0.620 44.503 45.100 0.038 0.000 0.838 3 G HN 0.721 nan 8.290 nan 0.000 0.547 4 L N 1.844 123.106 121.223 0.066 0.000 2.129 4 L HA 0.005 4.345 4.340 -0.000 0.000 0.212 4 L C 1.813 178.756 176.870 0.121 0.000 1.087 4 L CA 1.699 56.605 54.840 0.111 0.000 0.757 4 L CB -0.059 42.053 42.059 0.087 0.000 0.896 4 L HN 0.523 nan 8.230 nan 0.000 0.434 5 L N -1.111 120.157 121.223 0.076 0.000 3.202 5 L HA 0.258 4.598 4.340 -0.000 0.000 0.278 5 L C -0.154 176.741 176.870 0.041 0.000 1.268 5 L CA -0.519 54.357 54.840 0.060 0.000 1.034 5 L CB -0.023 42.064 42.059 0.046 0.000 1.407 5 L HN 0.027 nan 8.230 nan 0.000 0.581 6 D N 0.984 121.411 120.400 0.044 0.000 2.531 6 D HA 0.274 4.913 4.640 -0.000 0.000 0.239 6 D C 1.303 177.617 176.300 0.024 0.000 1.144 6 D CA 1.980 55.998 54.000 0.031 0.000 0.869 6 D CB 0.669 41.490 40.800 0.035 0.000 1.160 6 D HN 0.381 nan 8.370 nan 0.000 0.484 7 G N 2.684 111.492 108.800 0.015 0.000 2.199 7 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.254 7 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.254 7 G C 0.276 175.180 174.900 0.007 0.000 0.982 7 G CA -0.078 45.028 45.100 0.009 0.000 0.632 7 G HN 0.522 nan 8.290 nan 0.000 0.529 8 K N 0.557 120.962 120.400 0.009 0.000 2.174 8 K HA 0.519 4.839 4.320 -0.000 0.000 0.275 8 K C 0.314 176.915 176.600 0.002 0.000 1.015 8 K CA -0.496 55.796 56.287 0.007 0.000 0.933 8 K CB 0.863 33.372 32.500 0.014 0.000 1.025 8 K HN 0.186 nan 8.250 nan 0.000 0.463 9 R N 3.013 123.512 120.500 -0.001 0.000 2.265 9 R HA 0.426 4.766 4.340 -0.000 0.000 0.328 9 R C -0.470 175.827 176.300 -0.006 0.000 0.969 9 R CA -0.364 55.733 56.100 -0.005 0.000 0.832 9 R CB 0.616 30.912 30.300 -0.007 0.000 1.139 9 R HN 0.464 nan 8.270 nan 0.000 0.457 10 I N 4.100 124.667 120.570 -0.006 0.000 2.499 10 I HA 0.276 4.446 4.170 -0.000 0.000 0.288 10 I C -0.600 175.512 176.117 -0.007 0.000 1.048 10 I CA -0.937 60.360 61.300 -0.004 0.000 1.062 10 I CB 2.174 40.175 38.000 0.003 0.000 1.238 10 I HN 0.390 nan 8.210 nan 0.000 0.426 11 L N 7.540 128.759 121.223 -0.006 0.000 2.326 11 L HA 0.614 4.954 4.340 -0.000 0.000 0.278 11 L C -1.020 175.852 176.870 0.003 0.000 1.092 11 L CA -0.319 54.517 54.840 -0.007 0.000 0.810 11 L CB 1.166 43.219 42.059 -0.011 0.000 1.153 11 L HN 0.380 nan 8.230 nan 0.000 0.439 12 V N 4.470 124.384 119.914 0.001 0.000 2.447 12 V HA 0.381 4.501 4.120 -0.000 0.000 0.292 12 V C -0.050 176.049 176.094 0.009 0.000 1.021 12 V CA -0.447 61.858 62.300 0.010 0.000 0.850 12 V CB 1.557 33.379 31.823 -0.002 0.000 1.005 12 V HN 0.912 nan 8.190 nan 0.000 0.426 13 S N 2.814 118.521 115.700 0.011 0.000 2.672 13 S HA 0.815 5.285 4.470 -0.000 0.000 0.276 13 S C 0.980 175.584 174.600 0.007 0.000 1.207 13 S CA 0.284 58.482 58.200 -0.003 0.000 1.002 13 S CB 1.669 64.842 63.200 -0.045 0.000 0.998 13 S HN 2.183 nan 8.310 nan 0.000 0.542 14 G N 0.240 109.049 108.800 0.015 0.000 2.179 14 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.220 14 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.220 14 G C -0.064 174.880 174.900 0.073 0.000 0.990 14 G CA -0.175 44.944 45.100 0.033 0.000 0.646 14 G HN 0.800 nan 8.290 nan 0.000 0.517 15 I N 0.671 121.290 120.570 0.082 0.000 2.533 15 I HA 0.372 4.542 4.170 -0.000 0.000 0.284 15 I C 1.394 177.569 176.117 0.096 0.000 1.109 15 I CA 0.092 61.462 61.300 0.115 0.000 1.412 15 I CB 1.068 39.153 38.000 0.141 0.000 1.396 15 I HN 0.153 nan 8.210 nan 0.000 0.543 16 I N 4.262 124.883 120.570 0.085 0.000 4.706 16 I HA 0.077 4.247 4.170 -0.000 0.000 0.321 16 I C 0.682 176.811 176.117 0.019 0.000 1.249 16 I CA 0.621 61.956 61.300 0.057 0.000 1.321 16 I CB 0.824 38.865 38.000 0.069 0.000 1.342 16 I HN 0.702 nan 8.210 nan 0.000 0.463 17 T N -2.417 112.136 114.554 -0.001 0.000 2.864 17 T HA 0.318 4.667 4.350 -0.000 0.000 0.289 17 T C 0.160 174.720 174.700 -0.235 0.000 1.082 17 T CA 0.075 62.123 62.100 -0.088 0.000 1.009 17 T CB 1.243 70.070 68.868 -0.068 0.000 1.234 17 T HN 0.156 nan 8.240 nan 0.000 0.526 18 D N -0.058 120.064 120.400 -0.463 0.000 2.352 18 D HA 0.091 4.731 4.640 -0.000 0.000 0.232 18 D C 1.261 177.254 176.300 -0.511 0.000 1.055 18 D CA 0.069 53.422 54.000 -1.079 0.000 0.891 18 D CB -0.270 39.783 40.800 -1.243 0.000 0.897 18 D HN 0.345 nan 8.370 nan 0.000 0.529 19 S N -0.730 114.884 115.700 -0.144 0.000 2.517 19 S HA 0.081 4.550 4.470 -0.000 0.000 0.214 19 S C 0.668 175.371 174.600 0.171 0.000 0.991 19 S CA -0.448 57.803 58.200 0.085 0.000 0.906 19 S CB 0.100 63.313 63.200 0.022 0.000 0.789 19 S HN 0.160 nan 8.310 nan 0.000 0.513 20 S N 1.863 117.638 115.700 0.124 0.000 2.558 20 S HA 0.127 4.597 4.470 -0.000 0.000 0.293 20 S C 1.440 176.206 174.600 0.276 0.000 1.292 20 S CA -0.113 58.189 58.200 0.169 0.000 1.063 20 S CB 0.175 63.465 63.200 0.151 0.000 0.831 20 S HN 0.295 nan 8.310 nan 0.000 0.499 21 I N 2.366 123.057 120.570 0.201 0.000 2.208 21 I HA -0.286 3.884 4.170 -0.000 0.000 0.245 21 I C 2.517 178.760 176.117 0.210 0.000 1.097 21 I CA 1.545 62.969 61.300 0.206 0.000 1.363 21 I CB -0.548 37.534 38.000 0.136 0.000 1.051 21 I HN 0.805 nan 8.210 nan 0.000 0.413 22 A N 0.404 123.322 122.820 0.164 0.000 1.978 22 A HA -0.274 4.046 4.320 -0.000 0.000 0.220 22 A C 2.221 179.873 177.584 0.113 0.000 1.170 22 A CA 1.521 53.631 52.037 0.122 0.000 0.636 22 A CB -0.964 18.094 19.000 0.096 0.000 0.810 22 A HN 0.497 nan 8.150 nan 0.000 0.448 23 F N 0.076 120.024 119.950 -0.004 0.000 2.146 23 F HA -0.184 4.343 4.527 -0.000 0.000 0.298 23 F C 2.508 178.191 175.800 -0.195 0.000 1.096 23 F CA 2.115 60.044 58.000 -0.119 0.000 1.275 23 F CB -0.216 38.664 39.000 -0.201 0.000 1.008 23 F HN 0.370 nan 8.300 nan 0.000 0.480 24 H N 0.170 119.363 119.070 0.204 0.000 2.389 24 H HA -0.073 4.482 4.556 -0.000 0.000 0.299 24 H C 2.454 177.780 175.328 -0.002 0.000 1.081 24 H CA 1.886 57.991 56.048 0.095 0.000 1.345 24 H CB -0.463 29.378 29.762 0.133 0.000 1.393 24 H HN 0.343 nan 8.280 nan 0.000 0.520 25 I N 0.989 121.625 120.570 0.111 0.000 2.118 25 I HA -0.298 3.871 4.170 -0.000 0.000 0.241 25 I C 2.884 178.981 176.117 -0.033 0.000 1.070 25 I CA 1.290 62.618 61.300 0.047 0.000 1.327 25 I CB -0.360 37.677 38.000 0.061 0.000 1.034 25 I HN 0.162 nan 8.210 nan 0.000 0.405 26 A N 0.561 123.316 122.820 -0.109 0.000 1.902 26 A HA -0.247 4.073 4.320 -0.000 0.000 0.217 26 A C 2.455 179.907 177.584 -0.219 0.000 1.181 26 A CA 1.885 53.821 52.037 -0.169 0.000 0.623 26 A CB -0.675 18.184 19.000 -0.235 0.000 0.818 26 A HN 0.397 nan 8.150 nan 0.000 0.443 27 R N -0.361 119.943 120.500 -0.325 0.000 2.070 27 R HA -0.102 4.238 4.340 -0.000 0.000 0.233 27 R C 1.927 178.161 176.300 -0.110 0.000 1.137 27 R CA 1.963 57.898 56.100 -0.275 0.000 0.945 27 R CB -0.491 29.618 30.300 -0.319 0.000 0.845 27 R HN 0.271 nan 8.270 nan 0.000 0.430 28 V N 1.276 121.160 119.914 -0.050 0.000 2.343 28 V HA -0.210 3.910 4.120 -0.000 0.000 0.247 28 V C 2.536 178.623 176.094 -0.012 0.000 1.051 28 V CA 1.874 64.171 62.300 -0.006 0.000 1.036 28 V CB -0.732 31.108 31.823 0.030 0.000 0.654 28 V HN 0.580 nan 8.190 nan 0.000 0.451 29 A N -0.842 121.965 122.820 -0.021 0.000 1.902 29 A HA -0.287 4.032 4.320 -0.000 0.000 0.217 29 A C 2.189 179.760 177.584 -0.021 0.000 1.181 29 A CA 1.946 53.976 52.037 -0.012 0.000 0.623 29 A CB -0.474 18.519 19.000 -0.012 0.000 0.818 29 A HN 0.617 nan 8.150 nan 0.000 0.443 30 Q N -0.663 119.109 119.800 -0.047 0.000 2.084 30 Q HA -0.208 4.132 4.340 -0.000 0.000 0.202 30 Q C 1.953 177.935 176.000 -0.029 0.000 0.978 30 Q CA 1.588 57.364 55.803 -0.045 0.000 0.844 30 Q CB -0.216 28.478 28.738 -0.073 0.000 0.898 30 Q HN 0.768 nan 8.270 nan 0.000 0.426 31 E N 0.276 120.459 120.200 -0.028 0.000 2.171 31 E HA -0.185 4.165 4.350 -0.000 0.000 0.197 31 E C 1.305 177.904 176.600 -0.002 0.000 0.997 31 E CA 0.764 57.156 56.400 -0.013 0.000 0.810 31 E CB 0.166 29.861 29.700 -0.008 0.000 0.738 31 E HN 0.233 nan 8.360 nan 0.000 0.467 32 Q N -0.887 118.914 119.800 0.002 0.000 2.222 32 Q HA 0.136 4.476 4.340 -0.000 0.000 0.206 32 Q C 0.789 176.800 176.000 0.017 0.000 0.877 32 Q CA 0.537 56.349 55.803 0.014 0.000 0.958 32 Q CB 1.312 30.064 28.738 0.024 0.000 1.075 32 Q HN 0.400 nan 8.270 nan 0.000 0.483 33 G N 0.400 109.204 108.800 0.007 0.000 2.176 33 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.253 33 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.253 33 G C 0.393 175.296 174.900 0.005 0.000 0.979 33 G CA 0.095 45.200 45.100 0.007 0.000 0.641 33 G HN 0.577 nan 8.290 nan 0.000 0.530 34 A N -0.272 122.549 122.820 0.002 0.000 2.386 34 A HA 0.659 4.979 4.320 -0.000 0.000 0.248 34 A C 0.462 178.040 177.584 -0.010 0.000 1.082 34 A CA 0.322 52.359 52.037 -0.001 0.000 0.789 34 A CB 0.318 19.318 19.000 -0.001 0.000 1.025 34 A HN 0.549 nan 8.150 nan 0.000 0.490 35 Q N 0.931 120.726 119.800 -0.009 0.000 2.314 35 Q HA 0.582 4.922 4.340 -0.000 0.000 0.259 35 Q C -1.071 174.919 176.000 -0.017 0.000 0.951 35 Q CA -0.080 55.715 55.803 -0.014 0.000 0.909 35 Q CB 1.664 30.396 28.738 -0.010 0.000 1.236 35 Q HN 0.648 nan 8.270 nan 0.000 0.444 36 L N 2.083 123.292 121.223 -0.024 0.000 2.334 36 L HA 0.701 5.041 4.340 -0.000 0.000 0.272 36 L C -0.533 176.323 176.870 -0.024 0.000 1.020 36 L CA -1.253 53.571 54.840 -0.026 0.000 0.812 36 L CB 1.798 43.833 42.059 -0.040 0.000 1.264 36 L HN 0.318 nan 8.230 nan 0.000 0.439 37 V N 3.089 122.991 119.914 -0.021 0.000 2.540 37 V HA 0.486 4.606 4.120 -0.000 0.000 0.302 37 V C -0.147 175.937 176.094 -0.018 0.000 1.035 37 V CA -0.527 61.761 62.300 -0.019 0.000 0.873 37 V CB 2.077 33.889 31.823 -0.018 0.000 0.992 37 V HN 0.491 nan 8.190 nan 0.000 0.428 38 L N 3.806 125.019 121.223 -0.017 0.000 2.331 38 L HA 0.833 5.173 4.340 -0.000 0.000 0.275 38 L C 0.243 177.109 176.870 -0.006 0.000 1.022 38 L CA -0.418 54.415 54.840 -0.011 0.000 0.812 38 L CB 2.284 44.336 42.059 -0.011 0.000 1.257 38 L HN 0.813 nan 8.230 nan 0.000 0.435 39 T N -1.245 113.311 114.554 0.002 0.000 2.887 39 T HA 0.826 5.176 4.350 -0.000 0.000 0.288 39 T C -0.290 174.427 174.700 0.029 0.000 1.021 39 T CA -0.685 61.419 62.100 0.007 0.000 1.000 39 T CB 2.091 70.961 68.868 0.004 0.000 1.034 39 T HN 0.776 nan 8.240 nan 0.000 0.467 40 G N 0.947 109.772 108.800 0.042 0.000 2.619 40 G HA2 0.648 4.608 3.960 -0.000 0.000 0.296 40 G HA3 0.648 4.608 3.960 -0.000 0.000 0.296 40 G C -2.061 172.924 174.900 0.141 0.000 1.334 40 G CA -0.878 44.268 45.100 0.076 0.000 0.934 40 G HN 0.761 nan 8.290 nan 0.000 0.476 41 F N 1.431 121.372 119.950 -0.015 0.000 2.493 41 F HA 0.566 5.093 4.527 -0.000 0.000 0.329 41 F C 0.480 176.268 175.800 -0.020 0.000 1.126 41 F CA -0.417 57.575 58.000 -0.013 0.000 0.937 41 F CB 1.884 40.867 39.000 -0.028 0.000 1.146 41 F HN 0.781 nan 8.300 nan 0.000 0.442 42 D N 2.449 122.475 120.400 -0.623 0.000 4.443 42 D HA -0.225 4.415 4.640 -0.000 0.000 0.169 42 D C -0.128 175.975 176.300 -0.327 0.000 0.861 42 D CA 1.309 54.870 54.000 -0.732 0.000 1.940 42 D CB -0.602 39.469 40.800 -1.215 0.000 1.092 42 D HN 0.549 nan 8.370 nan 0.000 0.450 43 R N 1.500 121.846 120.500 -0.257 0.000 3.701 43 R HA 0.232 4.572 4.340 -0.000 0.000 0.210 43 R C 1.033 177.279 176.300 -0.091 0.000 1.598 43 R CA -0.248 55.766 56.100 -0.144 0.000 1.427 43 R CB -0.297 29.933 30.300 -0.116 0.000 1.339 43 R HN 0.422 nan 8.270 nan 0.000 0.720 44 L N 0.740 121.914 121.223 -0.082 0.000 2.093 44 L HA -0.102 4.237 4.340 -0.000 0.000 0.208 44 L C 2.463 179.311 176.870 -0.036 0.000 1.085 44 L CA 1.466 56.276 54.840 -0.050 0.000 0.755 44 L CB -0.603 41.426 42.059 -0.049 0.000 0.904 44 L HN 0.454 nan 8.230 nan 0.000 0.435 45 R N -0.104 120.372 120.500 -0.040 0.000 2.096 45 R HA -0.219 4.121 4.340 -0.000 0.000 0.240 45 R C 2.277 178.562 176.300 -0.025 0.000 1.139 45 R CA 1.474 57.556 56.100 -0.030 0.000 0.952 45 R CB -0.073 30.207 30.300 -0.032 0.000 0.854 45 R HN 0.161 nan 8.270 nan 0.000 0.436 46 L N 0.845 122.049 121.223 -0.031 0.000 2.027 46 L HA -0.097 4.243 4.340 -0.000 0.000 0.206 46 L C 2.284 179.146 176.870 -0.014 0.000 1.074 46 L CA 1.513 56.338 54.840 -0.026 0.000 0.745 46 L CB -0.574 41.465 42.059 -0.034 0.000 0.898 46 L HN 0.252 nan 8.230 nan 0.000 0.433 47 I N -1.129 119.434 120.570 -0.011 0.000 2.208 47 I HA -0.330 3.840 4.170 -0.000 0.000 0.245 47 I C 2.545 178.674 176.117 0.020 0.000 1.097 47 I CA 1.002 62.308 61.300 0.010 0.000 1.363 47 I CB -0.237 37.771 38.000 0.013 0.000 1.051 47 I HN 0.319 nan 8.210 nan 0.000 0.413 48 Q N 1.344 121.148 119.800 0.007 0.000 2.135 48 Q HA -0.189 4.151 4.340 -0.000 0.000 0.204 48 Q C 2.194 178.204 176.000 0.017 0.000 0.981 48 Q CA 1.701 57.510 55.803 0.010 0.000 0.856 48 Q CB -0.126 28.610 28.738 -0.003 0.000 0.902 48 Q HN 0.352 nan 8.270 nan 0.000 0.425 49 R N -0.506 120.000 120.500 0.009 0.000 2.115 49 R HA -0.052 4.288 4.340 -0.000 0.000 0.230 49 R C 1.961 178.276 176.300 0.024 0.000 1.111 49 R CA 1.072 57.178 56.100 0.010 0.000 0.976 49 R CB -0.212 30.086 30.300 -0.003 0.000 0.870 49 R HN 0.325 nan 8.270 nan 0.000 0.445 50 I N 0.904 121.492 120.570 0.030 0.000 2.233 50 I HA -0.184 3.986 4.170 -0.000 0.000 0.243 50 I C 2.612 178.838 176.117 0.182 0.000 1.093 50 I CA 1.810 63.141 61.300 0.052 0.000 1.380 50 I CB -1.578 36.438 38.000 0.028 0.000 1.067 50 I HN 0.235 nan 8.210 nan 0.000 0.413 51 T N -1.946 112.696 114.554 0.145 0.000 2.962 51 T HA -0.126 4.224 4.350 -0.000 0.000 0.270 51 T C 1.435 176.189 174.700 0.089 0.000 1.088 51 T CA 0.953 63.136 62.100 0.137 0.000 1.127 51 T CB -0.384 68.519 68.868 0.060 0.000 0.883 51 T HN 0.121 nan 8.240 nan 0.000 0.493 52 D N 1.665 122.107 120.400 0.071 0.000 2.265 52 D HA -0.044 4.596 4.640 -0.000 0.000 0.208 52 D C 2.155 178.497 176.300 0.069 0.000 0.977 52 D CA 0.757 54.786 54.000 0.048 0.000 0.871 52 D CB -0.205 40.615 40.800 0.033 0.000 0.925 52 D HN 0.514 nan 8.370 nan 0.000 0.485 53 R N -0.492 120.090 120.500 0.137 0.000 2.297 53 R HA 0.170 4.509 4.340 -0.000 0.000 0.197 53 R C 0.691 177.109 176.300 0.196 0.000 0.943 53 R CA -0.154 56.053 56.100 0.178 0.000 1.038 53 R CB 0.259 30.687 30.300 0.213 0.000 0.957 53 R HN 0.153 nan 8.270 nan 0.000 0.484 54 L N 1.205 122.472 121.223 0.073 0.000 2.473 54 L HA 0.067 4.407 4.340 -0.000 0.000 0.268 54 L C -1.191 175.644 176.870 -0.059 0.000 1.215 54 L CA -1.453 53.312 54.840 -0.124 0.000 0.823 54 L CB 0.249 42.161 42.059 -0.245 0.000 1.099 54 L HN -0.144 nan 8.230 nan 0.000 0.483 55 P HA -0.077 nan 4.420 nan 0.000 0.218 55 P C -0.379 176.900 177.300 -0.036 0.000 1.148 55 P CA 0.981 64.055 63.100 -0.043 0.000 0.822 55 P CB 0.255 31.924 31.700 -0.051 0.000 0.784 56 A N -1.614 121.177 122.820 -0.050 0.000 2.515 56 A HA 0.510 4.830 4.320 -0.000 0.000 0.296 56 A C -0.692 176.871 177.584 -0.036 0.000 1.094 56 A CA -0.754 51.261 52.037 -0.036 0.000 0.718 56 A CB 1.102 20.081 19.000 -0.034 0.000 1.307 56 A HN -0.208 nan 8.150 nan 0.000 0.408 57 K N 0.148 120.533 120.400 -0.024 0.000 2.382 57 K HA 0.494 4.814 4.320 -0.000 0.000 0.275 57 K C -0.130 176.454 176.600 -0.026 0.000 1.009 57 K CA 0.611 56.885 56.287 -0.021 0.000 0.970 57 K CB 0.897 33.389 32.500 -0.014 0.000 0.934 57 K HN 0.912 nan 8.250 nan 0.000 0.479 58 A N 4.158 126.962 122.820 -0.025 0.000 2.520 58 A HA 0.483 4.803 4.320 -0.000 0.000 0.298 58 A C -2.652 174.920 177.584 -0.020 0.000 1.051 58 A CA -1.503 50.519 52.037 -0.026 0.000 0.690 58 A CB 0.978 19.956 19.000 -0.037 0.000 1.281 58 A HN 0.505 nan 8.150 nan 0.000 0.402 59 P HA 0.376 nan 4.420 nan 0.000 0.271 59 P C -0.974 176.316 177.300 -0.018 0.000 1.216 59 P CA -0.107 62.983 63.100 -0.018 0.000 0.776 59 P CB 0.797 32.487 31.700 -0.018 0.000 0.881 60 L N 3.909 125.122 121.223 -0.017 0.000 2.313 60 L HA 0.435 4.775 4.340 -0.000 0.000 0.283 60 L C -1.003 175.853 176.870 -0.024 0.000 1.013 60 L CA -0.501 54.329 54.840 -0.016 0.000 0.816 60 L CB 0.828 42.881 42.059 -0.011 0.000 1.236 60 L HN 0.247 nan 8.230 nan 0.000 0.419 61 L N 3.782 124.989 121.223 -0.027 0.000 2.334 61 L HA 0.524 4.864 4.340 -0.000 0.000 0.276 61 L C -0.036 176.802 176.870 -0.052 0.000 1.014 61 L CA -0.741 54.072 54.840 -0.044 0.000 0.815 61 L CB 1.991 44.025 42.059 -0.042 0.000 1.268 61 L HN 0.623 nan 8.230 nan 0.000 0.428 62 E N 2.718 122.859 120.200 -0.099 0.000 2.290 62 E HA 0.352 4.702 4.350 -0.000 0.000 0.277 62 E C -1.454 175.054 176.600 -0.155 0.000 1.035 62 E CA -0.536 55.788 56.400 -0.128 0.000 0.873 62 E CB 1.137 30.712 29.700 -0.209 0.000 1.029 62 E HN 0.326 nan 8.360 nan 0.000 0.419 63 L N 5.466 126.699 121.223 0.015 0.000 2.555 63 L HA 0.302 4.642 4.340 -0.000 0.000 0.264 63 L C -1.657 175.388 176.870 0.293 0.000 0.972 63 L CA -0.565 54.356 54.840 0.135 0.000 0.876 63 L CB 1.713 43.811 42.059 0.065 0.000 1.216 63 L HN 0.469 nan 8.230 nan 0.000 0.415 64 D N 3.121 123.840 120.400 0.531 0.000 2.313 64 D HA 0.213 4.853 4.640 -0.000 0.000 0.239 64 D C 1.152 177.459 176.300 0.012 0.000 1.142 64 D CA -0.106 54.044 54.000 0.249 0.000 0.847 64 D CB 1.791 42.771 40.800 0.301 0.000 1.082 64 D HN 0.418 nan 8.370 nan 0.000 0.480 65 V N 1.834 121.659 119.914 -0.149 0.000 3.141 65 V HA -0.088 4.032 4.120 -0.000 0.000 0.265 65 V C 1.448 177.447 176.094 -0.157 0.000 1.126 65 V CA 1.040 63.285 62.300 -0.091 0.000 1.141 65 V CB -0.709 31.079 31.823 -0.058 0.000 0.743 65 V HN 0.514 nan 8.190 nan 0.000 0.492 66 Q N 0.892 120.505 119.800 -0.311 0.000 2.425 66 Q HA 0.138 4.478 4.340 -0.000 0.000 0.204 66 Q C 0.654 176.554 176.000 -0.168 0.000 0.933 66 Q CA 0.055 55.617 55.803 -0.402 0.000 0.939 66 Q CB 0.011 28.451 28.738 -0.498 0.000 1.044 66 Q HN 0.655 nan 8.270 nan 0.000 0.513 67 N N 1.529 120.127 118.700 -0.170 0.000 2.420 67 N HA -0.022 4.718 4.740 -0.000 0.000 0.249 67 N C 0.483 175.937 175.510 -0.094 0.000 1.033 67 N CA 0.191 53.105 53.050 -0.227 0.000 0.944 67 N CB 1.000 39.106 38.487 -0.636 0.000 1.113 67 N HN 0.020 nan 8.380 nan 0.000 0.502 68 E N 2.409 122.590 120.200 -0.032 0.000 2.110 68 E HA -0.226 4.123 4.350 -0.000 0.000 0.193 68 E C 1.018 177.642 176.600 0.040 0.000 0.988 68 E CA 1.087 57.504 56.400 0.029 0.000 0.804 68 E CB 0.201 29.921 29.700 0.033 0.000 0.745 68 E HN 0.733 nan 8.360 nan 0.000 0.458 69 E N 0.533 120.747 120.200 0.024 0.000 2.106 69 E HA -0.159 4.191 4.350 -0.000 0.000 0.192 69 E C 1.787 178.487 176.600 0.165 0.000 0.984 69 E CA 1.323 57.770 56.400 0.078 0.000 0.806 69 E CB -0.243 29.503 29.700 0.077 0.000 0.750 69 E HN 0.503 nan 8.360 nan 0.000 0.458 70 H N -0.383 118.701 119.070 0.024 0.000 2.353 70 H HA -0.041 4.515 4.556 -0.000 0.000 0.300 70 H C 2.091 177.431 175.328 0.020 0.000 1.090 70 H CA 1.128 57.190 56.048 0.022 0.000 1.327 70 H CB 0.132 29.911 29.762 0.029 0.000 1.383 70 H HN 0.175 nan 8.280 nan 0.000 0.508 71 L N 0.213 121.531 121.223 0.158 0.000 2.027 71 L HA -0.113 4.227 4.340 -0.000 0.000 0.206 71 L C 2.894 179.803 176.870 0.066 0.000 1.074 71 L CA 0.739 55.635 54.840 0.093 0.000 0.745 71 L CB -0.343 41.768 42.059 0.086 0.000 0.898 71 L HN 0.276 nan 8.230 nan 0.000 0.433 72 A N -0.179 122.681 122.820 0.067 0.000 2.019 72 A HA -0.186 4.134 4.320 -0.000 0.000 0.219 72 A C 2.392 179.999 177.584 0.039 0.000 1.164 72 A CA 1.950 54.016 52.037 0.048 0.000 0.644 72 A CB -0.492 18.535 19.000 0.046 0.000 0.805 72 A HN 0.530 nan 8.150 nan 0.000 0.449 73 S N -1.313 114.415 115.700 0.047 0.000 2.517 73 S HA 0.108 4.578 4.470 -0.000 0.000 0.214 73 S C 1.584 176.192 174.600 0.014 0.000 0.991 73 S CA 0.549 58.767 58.200 0.029 0.000 0.906 73 S CB -0.281 62.937 63.200 0.030 0.000 0.789 73 S HN 0.308 nan 8.310 nan 0.000 0.513 74 L N 2.561 123.795 121.223 0.019 0.000 1.989 74 L HA 0.047 4.386 4.340 -0.000 0.000 0.211 74 L C 2.669 179.534 176.870 -0.007 0.000 1.071 74 L CA 2.074 56.917 54.840 0.004 0.000 0.749 74 L CB -1.192 40.873 42.059 0.011 0.000 0.890 74 L HN 0.369 nan 8.230 nan 0.000 0.431 75 A N -0.815 122.000 122.820 -0.008 0.000 1.933 75 A HA -0.056 4.264 4.320 -0.000 0.000 0.218 75 A C 2.331 179.908 177.584 -0.011 0.000 1.175 75 A CA 1.495 53.523 52.037 -0.015 0.000 0.628 75 A CB -1.549 17.440 19.000 -0.018 0.000 0.814 75 A HN 0.548 nan 8.150 nan 0.000 0.444 76 G N -0.606 108.191 108.800 -0.005 0.000 2.418 76 G HA2 -0.218 3.741 3.960 -0.000 0.000 0.217 76 G HA3 -0.218 3.741 3.960 -0.000 0.000 0.217 76 G C 1.783 176.678 174.900 -0.008 0.000 1.158 76 G CA 0.862 45.960 45.100 -0.004 0.000 0.771 76 G HN 0.555 nan 8.290 nan 0.000 0.545 77 R N -0.336 120.157 120.500 -0.012 0.000 2.092 77 R HA 0.026 4.366 4.340 -0.000 0.000 0.231 77 R C 2.671 178.960 176.300 -0.019 0.000 1.119 77 R CA 0.928 57.017 56.100 -0.018 0.000 0.970 77 R CB -0.408 29.876 30.300 -0.027 0.000 0.864 77 R HN 0.300 nan 8.270 nan 0.000 0.440 78 V N 0.546 120.450 119.914 -0.018 0.000 2.295 78 V HA -0.242 3.878 4.120 -0.000 0.000 0.246 78 V C 2.136 178.221 176.094 -0.016 0.000 1.049 78 V CA 2.183 64.472 62.300 -0.018 0.000 1.024 78 V CB -0.578 31.232 31.823 -0.021 0.000 0.648 78 V HN 0.391 nan 8.190 nan 0.000 0.447 79 T N -0.374 114.172 114.554 -0.013 0.000 2.684 79 T HA -0.235 4.114 4.350 -0.000 0.000 0.267 79 T C 1.806 176.500 174.700 -0.009 0.000 1.036 79 T CA 1.791 63.885 62.100 -0.010 0.000 1.148 79 T CB -0.288 68.575 68.868 -0.007 0.000 0.863 79 T HN 0.588 nan 8.240 nan 0.000 0.436 80 E N 0.920 121.114 120.200 -0.010 0.000 2.085 80 E HA -0.118 4.231 4.350 -0.000 0.000 0.194 80 E C 2.562 179.155 176.600 -0.011 0.000 0.994 80 E CA 1.061 57.456 56.400 -0.010 0.000 0.801 80 E CB -0.227 29.466 29.700 -0.011 0.000 0.743 80 E HN 0.503 nan 8.360 nan 0.000 0.453 81 A N 1.499 124.311 122.820 -0.013 0.000 1.930 81 A HA -0.140 4.179 4.320 -0.000 0.000 0.217 81 A C 2.209 179.785 177.584 -0.012 0.000 1.175 81 A CA 1.341 53.370 52.037 -0.014 0.000 0.627 81 A CB -0.611 18.379 19.000 -0.017 0.000 0.815 81 A HN 0.418 nan 8.150 nan 0.000 0.443 82 I N -4.807 115.756 120.570 -0.012 0.000 3.783 82 I HA 0.496 4.666 4.170 -0.000 0.000 0.310 82 I C 0.832 176.944 176.117 -0.008 0.000 1.274 82 I CA 0.426 61.720 61.300 -0.010 0.000 1.294 82 I CB -0.094 37.899 38.000 -0.011 0.000 1.051 82 I HN 0.412 nan 8.210 nan 0.000 0.435 83 G N 2.109 110.905 108.800 -0.007 0.000 3.225 83 G HA2 0.150 4.110 3.960 -0.000 0.000 0.686 83 G HA3 0.150 4.110 3.960 -0.000 0.000 0.686 83 G C -0.136 174.762 174.900 -0.004 0.000 1.105 83 G CA -0.536 44.560 45.100 -0.006 0.000 0.831 83 G HN 0.783 nan 8.290 nan 0.000 0.578 84 A N 1.090 123.908 122.820 -0.003 0.000 2.565 84 A HA 0.684 5.004 4.320 -0.000 0.000 0.237 84 A C 2.066 179.649 177.584 -0.001 0.000 1.053 84 A CA 2.524 54.560 52.037 -0.002 0.000 0.755 84 A CB 0.170 19.169 19.000 -0.001 0.000 0.980 84 A HN 3.003 nan 8.150 nan 0.000 0.506 85 G N 2.063 110.863 108.800 0.001 0.000 2.345 85 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.218 85 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.218 85 G C 0.283 175.184 174.900 0.001 0.000 1.058 85 G CA 0.179 45.280 45.100 0.002 0.000 0.632 85 G HN 0.853 nan 8.290 nan 0.000 0.508 86 N N 1.401 120.100 118.700 -0.001 0.000 2.524 86 N HA 0.589 5.329 4.740 -0.000 0.000 0.283 86 N C 0.067 175.575 175.510 -0.003 0.000 1.142 86 N CA 0.220 53.269 53.050 -0.002 0.000 0.984 86 N CB 1.268 39.753 38.487 -0.004 0.000 1.155 86 N HN 0.510 nan 8.380 nan 0.000 0.467 87 K N 0.625 121.023 120.400 -0.004 0.000 2.352 87 K HA 0.526 4.846 4.320 -0.000 0.000 0.240 87 K C -0.367 176.227 176.600 -0.011 0.000 1.017 87 K CA -0.795 55.488 56.287 -0.007 0.000 0.851 87 K CB 1.623 34.122 32.500 -0.002 0.000 1.261 87 K HN 0.240 nan 8.250 nan 0.000 0.451 88 L N 1.572 122.784 121.223 -0.019 0.000 2.371 88 L HA 0.123 4.463 4.340 -0.000 0.000 0.272 88 L C 0.673 177.533 176.870 -0.017 0.000 1.124 88 L CA -0.038 54.791 54.840 -0.020 0.000 0.816 88 L CB 0.584 42.625 42.059 -0.029 0.000 1.129 88 L HN 0.651 nan 8.230 nan 0.000 0.448 89 D N 1.503 121.897 120.400 -0.010 0.000 2.366 89 D HA 0.149 4.788 4.640 -0.000 0.000 0.205 89 D C 0.642 176.940 176.300 -0.004 0.000 1.022 89 D CA 0.403 54.400 54.000 -0.006 0.000 0.868 89 D CB 1.193 41.993 40.800 -0.001 0.000 0.953 89 D HN 0.669 nan 8.370 nan 0.000 0.514 90 G N 0.078 108.875 108.800 -0.004 0.000 2.696 90 G HA2 0.515 4.475 3.960 -0.000 0.000 0.295 90 G HA3 0.515 4.475 3.960 -0.000 0.000 0.295 90 G C -1.499 173.400 174.900 -0.001 0.000 1.398 90 G CA -0.350 44.752 45.100 0.003 0.000 0.920 90 G HN -0.065 nan 8.290 nan 0.000 0.492 91 V N 0.491 120.409 119.914 0.007 0.000 2.733 91 V HA 0.558 4.678 4.120 -0.000 0.000 0.306 91 V C -0.648 175.478 176.094 0.054 0.000 1.084 91 V CA -0.678 61.628 62.300 0.010 0.000 0.905 91 V CB 1.936 33.742 31.823 -0.028 0.000 1.010 91 V HN 0.650 nan 8.190 nan 0.000 0.424 92 V N 4.176 124.132 119.914 0.070 0.000 2.378 92 V HA 0.411 4.531 4.120 -0.000 0.000 0.288 92 V C -0.360 175.828 176.094 0.156 0.000 1.016 92 V CA -0.614 61.757 62.300 0.118 0.000 0.840 92 V CB 1.510 33.384 31.823 0.085 0.000 0.994 92 V HN 0.903 nan 8.190 nan 0.000 0.431 93 H N 3.952 123.101 119.070 0.131 0.000 2.640 93 H HA 0.420 4.976 4.556 -0.000 0.000 0.297 93 H C -0.429 174.980 175.328 0.134 0.000 1.073 93 H CA 0.040 56.179 56.048 0.152 0.000 1.305 93 H CB 1.554 31.496 29.762 0.300 0.000 1.404 93 H HN 0.596 nan 8.280 nan 0.000 0.459 94 S N 7.254 122.967 115.700 0.022 0.000 2.128 94 S HA 0.416 4.886 4.470 -0.000 0.000 0.157 94 S C -0.724 173.863 174.600 -0.021 0.000 1.650 94 S CA -0.556 57.685 58.200 0.069 0.000 1.269 94 S CB -0.772 62.480 63.200 0.086 0.000 1.227 94 S HN 0.603 nan 8.310 nan 0.000 0.405 95 I N 1.528 122.034 120.570 -0.106 0.000 2.619 95 I HA 0.737 4.907 4.170 -0.000 0.000 0.292 95 I C 0.202 176.348 176.117 0.048 0.000 1.100 95 I CA -0.745 60.481 61.300 -0.124 0.000 1.043 95 I CB 2.462 40.231 38.000 -0.385 0.000 1.239 95 I HN 0.517 nan 8.210 nan 0.000 0.420 96 G N 4.308 113.156 108.800 0.081 0.000 2.673 96 G HA2 0.701 4.661 3.960 -0.000 0.000 0.292 96 G HA3 0.701 4.661 3.960 -0.000 0.000 0.292 96 G C -2.267 172.746 174.900 0.189 0.000 1.450 96 G CA -0.410 44.770 45.100 0.134 0.000 0.837 96 G HN 0.362 nan 8.290 nan 0.000 0.505 97 F N 0.607 120.554 119.950 -0.005 0.000 2.665 97 F HA 0.831 5.358 4.527 -0.000 0.000 0.308 97 F C -1.383 174.406 175.800 -0.019 0.000 1.112 97 F CA -1.158 56.831 58.000 -0.018 0.000 0.972 97 F CB 2.574 41.544 39.000 -0.049 0.000 1.295 97 F HN 0.650 nan 8.300 nan 0.000 0.440 98 M N 7.145 126.044 119.600 -1.169 0.000 2.322 98 M HA 0.596 5.076 4.480 -0.000 0.000 0.286 98 M C -2.916 172.693 176.300 -1.153 0.000 1.111 98 M CA -2.224 52.575 55.300 -0.835 0.000 0.941 98 M CB 2.305 34.674 32.600 -0.384 0.000 1.671 98 M HN 0.233 nan 8.290 nan 0.000 0.470 99 P HA 0.125 nan 4.420 nan 0.000 0.269 99 P C 0.074 177.242 177.300 -0.219 0.000 1.215 99 P CA -0.139 62.781 63.100 -0.300 0.000 0.780 99 P CB 0.527 32.187 31.700 -0.065 0.000 0.898 100 Q N 1.086 120.823 119.800 -0.104 0.000 2.133 100 Q HA -0.196 4.144 4.340 -0.000 0.000 0.208 100 Q C 1.938 177.919 176.000 -0.033 0.000 0.991 100 Q CA 2.681 58.452 55.803 -0.054 0.000 0.867 100 Q CB -1.610 27.125 28.738 -0.004 0.000 0.911 100 Q HN 0.695 nan 8.270 nan 0.000 0.417 101 T N -2.172 112.359 114.554 -0.037 0.000 2.778 101 T HA -0.137 4.213 4.350 -0.000 0.000 0.269 101 T C 1.748 176.441 174.700 -0.013 0.000 1.050 101 T CA 1.471 63.554 62.100 -0.028 0.000 1.137 101 T CB -0.623 68.207 68.868 -0.062 0.000 0.860 101 T HN 0.378 nan 8.240 nan 0.000 0.468 102 G N 0.488 109.259 108.800 -0.048 0.000 3.088 102 G HA2 0.418 4.378 3.960 -0.000 0.000 0.212 102 G HA3 0.418 4.378 3.960 -0.000 0.000 0.212 102 G C 0.287 175.284 174.900 0.162 0.000 1.173 102 G CA -0.193 44.942 45.100 0.058 0.000 0.779 102 G HN 0.358 nan 8.290 nan 0.000 0.540 103 M N -1.312 118.334 119.600 0.077 0.000 2.667 103 M HA 0.604 5.084 4.480 -0.000 0.000 0.286 103 M C 0.853 177.195 176.300 0.070 0.000 1.270 103 M CA -0.111 55.222 55.300 0.055 0.000 0.826 103 M CB 0.926 33.512 32.600 -0.023 0.000 1.743 103 M HN 0.401 nan 8.290 nan 0.000 0.460 104 G N 1.477 110.319 108.800 0.070 0.000 2.547 104 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.271 104 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.271 104 G C 0.449 175.388 174.900 0.066 0.000 1.209 104 G CA 0.270 45.407 45.100 0.063 0.000 0.959 104 G HN 1.081 nan 8.290 nan 0.000 0.563 105 I N -0.370 120.233 120.570 0.053 0.000 3.646 105 I HA 0.255 4.425 4.170 -0.000 0.000 0.301 105 I C 0.299 176.451 176.117 0.059 0.000 1.276 105 I CA 0.026 61.357 61.300 0.050 0.000 1.254 105 I CB -0.468 37.555 38.000 0.039 0.000 1.020 105 I HN 0.213 nan 8.210 nan 0.000 0.473 106 N N 3.958 122.698 118.700 0.068 0.000 2.497 106 N HA 0.252 4.992 4.740 -0.000 0.000 0.268 106 N C -2.359 173.215 175.510 0.106 0.000 1.171 106 N CA -1.155 51.940 53.050 0.075 0.000 0.948 106 N CB 0.311 38.836 38.487 0.064 0.000 1.069 106 N HN 0.100 nan 8.380 nan 0.000 0.460 107 P HA -0.011 nan 4.420 nan 0.000 0.264 107 P C 0.741 178.161 177.300 0.199 0.000 1.193 107 P CA -0.167 63.011 63.100 0.131 0.000 0.763 107 P CB 0.289 32.069 31.700 0.133 0.000 0.810 108 F N 3.556 123.508 119.950 0.004 0.000 2.115 108 F HA -0.248 4.279 4.527 -0.000 0.000 0.300 108 F C 1.578 177.593 175.800 0.357 0.000 1.092 108 F CA 1.758 59.802 58.000 0.073 0.000 1.245 108 F CB -0.358 38.471 39.000 -0.284 0.000 0.995 108 F HN 0.196 nan 8.300 nan 0.000 0.481 109 F N 0.391 120.532 119.950 0.318 0.000 2.502 109 F HA -0.077 4.449 4.527 -0.000 0.000 0.298 109 F C 1.933 177.797 175.800 0.107 0.000 1.111 109 F CA 0.866 58.993 58.000 0.212 0.000 1.445 109 F CB -0.979 38.138 39.000 0.195 0.000 1.081 109 F HN -0.004 nan 8.300 nan 0.000 0.558 110 D N -0.197 120.356 120.400 0.256 0.000 2.339 110 D HA 0.144 4.784 4.640 -0.000 0.000 0.217 110 D C 0.897 177.218 176.300 0.034 0.000 1.050 110 D CA 0.206 54.285 54.000 0.131 0.000 0.856 110 D CB -0.143 40.724 40.800 0.112 0.000 0.922 110 D HN 0.031 nan 8.370 nan 0.000 0.518 111 A N 2.612 125.420 122.820 -0.020 0.000 2.396 111 A HA 0.361 4.681 4.320 -0.000 0.000 0.279 111 A C -2.020 175.414 177.584 -0.249 0.000 1.165 111 A CA -0.966 50.946 52.037 -0.209 0.000 0.824 111 A CB 0.043 18.742 19.000 -0.501 0.000 1.100 111 A HN -0.055 nan 8.150 nan 0.000 0.516 112 P HA -0.009 nan 4.420 nan 0.000 0.272 112 P C 0.243 177.427 177.300 -0.193 0.000 1.230 112 P CA -0.086 62.936 63.100 -0.131 0.000 0.788 112 P CB 0.482 32.132 31.700 -0.084 0.000 0.949 113 Y N 2.297 122.459 120.300 -0.229 0.000 2.274 113 Y HA -0.144 4.405 4.550 -0.000 0.000 0.290 113 Y C 2.488 178.268 175.900 -0.201 0.000 1.145 113 Y CA 1.983 59.929 58.100 -0.256 0.000 1.203 113 Y CB -1.087 37.267 38.460 -0.177 0.000 0.984 113 Y HN 0.458 nan 8.280 nan 0.000 0.533 114 A N 0.047 122.722 122.820 -0.241 0.000 1.948 114 A HA -0.242 4.078 4.320 -0.000 0.000 0.220 114 A C 1.927 179.339 177.584 -0.287 0.000 1.177 114 A CA 2.269 54.158 52.037 -0.247 0.000 0.636 114 A CB -0.777 18.158 19.000 -0.108 0.000 0.815 114 A HN 0.510 nan 8.150 nan 0.000 0.449 115 D N -0.763 119.472 120.400 -0.275 0.000 2.120 115 D HA -0.035 4.604 4.640 -0.000 0.000 0.202 115 D C 2.107 178.213 176.300 -0.323 0.000 0.972 115 D CA 1.219 55.079 54.000 -0.233 0.000 0.837 115 D CB -0.402 40.275 40.800 -0.205 0.000 0.989 115 D HN 0.190 nan 8.370 nan 0.000 0.469 116 V N 0.600 120.208 119.914 -0.509 0.000 2.295 116 V HA -0.225 3.895 4.120 -0.000 0.000 0.246 116 V C 2.548 178.373 176.094 -0.448 0.000 1.049 116 V CA 1.881 63.854 62.300 -0.544 0.000 1.024 116 V CB -0.631 30.707 31.823 -0.809 0.000 0.648 116 V HN 0.194 nan 8.190 nan 0.000 0.447 117 S N -0.617 114.639 115.700 -0.739 0.000 2.383 117 S HA -0.310 4.160 4.470 -0.000 0.000 0.229 117 S C 2.132 176.604 174.600 -0.213 0.000 1.030 117 S CA 2.327 60.177 58.200 -0.583 0.000 1.002 117 S CB -0.300 62.398 63.200 -0.837 0.000 0.829 117 S HN 0.634 nan 8.310 nan 0.000 0.467 118 K N 0.073 120.376 120.400 -0.161 0.000 2.026 118 K HA -0.048 4.271 4.320 -0.000 0.000 0.208 118 K C 2.208 178.852 176.600 0.073 0.000 1.048 118 K CA 1.457 57.744 56.287 0.000 0.000 0.929 118 K CB -0.921 31.596 32.500 0.028 0.000 0.713 118 K HN 0.424 nan 8.250 nan 0.000 0.439 119 G N 1.307 110.119 108.800 0.021 0.000 2.440 119 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.218 119 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.218 119 G C 1.505 176.450 174.900 0.075 0.000 1.154 119 G CA 0.973 46.095 45.100 0.037 0.000 0.767 119 G HN 0.295 nan 8.290 nan 0.000 0.552 120 I N -0.542 120.060 120.570 0.054 0.000 2.353 120 I HA -0.105 4.065 4.170 -0.000 0.000 0.248 120 I C 2.391 178.621 176.117 0.187 0.000 1.119 120 I CA 1.047 62.412 61.300 0.108 0.000 1.417 120 I CB -0.392 37.657 38.000 0.081 0.000 1.078 120 I HN 0.305 nan 8.210 nan 0.000 0.421 121 H N 1.251 120.347 119.070 0.044 0.000 2.265 121 H HA -0.203 4.352 4.556 -0.000 0.000 0.295 121 H C 2.424 177.837 175.328 0.142 0.000 1.084 121 H CA 2.037 58.130 56.048 0.075 0.000 1.261 121 H CB 0.152 29.903 29.762 -0.018 0.000 1.360 121 H HN 0.178 nan 8.280 nan 0.000 0.487 122 I N -0.216 120.480 120.570 0.210 0.000 2.202 122 I HA -0.217 3.953 4.170 -0.000 0.000 0.242 122 I C 2.328 178.563 176.117 0.197 0.000 1.091 122 I CA 1.238 62.598 61.300 0.101 0.000 1.368 122 I CB -0.108 37.908 38.000 0.027 0.000 1.058 122 I HN 0.238 nan 8.210 nan 0.000 0.410 123 S N -0.012 115.810 115.700 0.202 0.000 2.470 123 S HA 0.172 4.642 4.470 -0.000 0.000 0.225 123 S C 1.629 176.359 174.600 0.217 0.000 1.006 123 S CA 0.866 59.195 58.200 0.216 0.000 0.934 123 S CB 0.333 63.620 63.200 0.145 0.000 0.778 123 S HN 0.532 nan 8.310 nan 0.000 0.517 124 A N -0.228 122.719 122.820 0.211 0.000 1.935 124 A HA 0.348 4.668 4.320 -0.000 0.000 0.202 124 A C 1.575 179.279 177.584 0.200 0.000 1.772 124 A CA -0.057 52.077 52.037 0.161 0.000 1.013 124 A CB -0.985 18.103 19.000 0.147 0.000 1.077 124 A HN 0.344 nan 8.150 nan 0.000 0.565 125 Y N 2.567 122.948 120.300 0.135 0.000 2.207 125 Y HA -0.251 4.299 4.550 -0.000 0.000 0.287 125 Y C 2.716 178.716 175.900 0.167 0.000 1.156 125 Y CA 2.388 60.560 58.100 0.119 0.000 1.182 125 Y CB -0.039 38.455 38.460 0.056 0.000 0.979 125 Y HN 0.411 nan 8.280 nan 0.000 0.521 126 S N -1.163 114.723 115.700 0.309 0.000 2.442 126 S HA -0.281 4.189 4.470 -0.000 0.000 0.236 126 S C 1.865 176.576 174.600 0.186 0.000 1.007 126 S CA 1.077 59.433 58.200 0.260 0.000 0.965 126 S CB -1.234 62.161 63.200 0.326 0.000 0.773 126 S HN 0.656 nan 8.310 nan 0.000 0.504 127 Y N 2.594 122.856 120.300 -0.063 0.000 2.181 127 Y HA -0.006 4.544 4.550 -0.000 0.000 0.288 127 Y C 2.645 178.453 175.900 -0.153 0.000 1.146 127 Y CA 0.982 58.925 58.100 -0.263 0.000 1.164 127 Y CB -0.925 37.269 38.460 -0.444 0.000 0.982 127 Y HN 0.350 nan 8.280 nan 0.000 0.515 128 A N -1.098 121.628 122.820 -0.158 0.000 1.930 128 A HA -0.143 4.176 4.320 -0.000 0.000 0.217 128 A C 2.394 179.803 177.584 -0.291 0.000 1.175 128 A CA 1.837 53.717 52.037 -0.262 0.000 0.627 128 A CB -1.032 17.773 19.000 -0.326 0.000 0.815 128 A HN 0.466 nan 8.150 nan 0.000 0.443 129 S N -0.369 115.148 115.700 -0.304 0.000 2.368 129 S HA -0.148 4.322 4.470 -0.000 0.000 0.225 129 S C 2.017 176.565 174.600 -0.087 0.000 1.030 129 S CA 1.768 59.877 58.200 -0.151 0.000 0.999 129 S CB -0.370 62.829 63.200 -0.001 0.000 0.844 129 S HN 0.574 nan 8.310 nan 0.000 0.459 130 M N 0.922 120.471 119.600 -0.085 0.000 2.156 130 M HA -0.036 4.444 4.480 -0.000 0.000 0.264 130 M C 2.524 178.733 176.300 -0.151 0.000 1.067 130 M CA 1.241 56.495 55.300 -0.077 0.000 1.131 130 M CB -0.515 32.075 32.600 -0.018 0.000 1.368 130 M HN 0.405 nan 8.290 nan 0.000 0.416 131 A N 0.639 123.310 122.820 -0.249 0.000 1.883 131 A HA -0.229 4.091 4.320 -0.000 0.000 0.217 131 A C 2.141 179.610 177.584 -0.191 0.000 1.186 131 A CA 2.063 53.943 52.037 -0.262 0.000 0.624 131 A CB -0.737 18.066 19.000 -0.329 0.000 0.822 131 A HN 0.455 nan 8.150 nan 0.000 0.444 132 K N -0.279 120.033 120.400 -0.147 0.000 2.032 132 K HA -0.153 4.167 4.320 -0.000 0.000 0.209 132 K C 2.151 178.698 176.600 -0.087 0.000 1.048 132 K CA 1.482 57.712 56.287 -0.096 0.000 0.927 132 K CB -0.375 32.086 32.500 -0.065 0.000 0.712 132 K HN 0.359 nan 8.250 nan 0.000 0.441 133 A N 0.931 123.706 122.820 -0.075 0.000 1.933 133 A HA -0.079 4.241 4.320 -0.000 0.000 0.218 133 A C 2.058 179.594 177.584 -0.080 0.000 1.175 133 A CA 1.313 53.318 52.037 -0.053 0.000 0.628 133 A CB -0.313 18.671 19.000 -0.028 0.000 0.814 133 A HN 0.350 nan 8.150 nan 0.000 0.444 134 L N -1.298 119.855 121.223 -0.116 0.000 2.408 134 L HA 0.143 4.483 4.340 -0.000 0.000 0.215 134 L C 2.228 178.977 176.870 -0.201 0.000 1.081 134 L CA 0.008 54.771 54.840 -0.128 0.000 0.840 134 L CB -0.303 41.691 42.059 -0.108 0.000 1.002 134 L HN 0.270 nan 8.230 nan 0.000 0.468 135 L N 0.770 121.809 121.223 -0.307 0.000 2.051 135 L HA -0.197 4.143 4.340 -0.000 0.000 0.214 135 L C -0.352 176.140 176.870 -0.631 0.000 1.076 135 L CA 1.742 56.226 54.840 -0.594 0.000 0.758 135 L CB -1.480 40.047 42.059 -0.887 0.000 0.890 135 L HN 0.245 nan 8.230 nan 0.000 0.433 136 P HA -0.119 nan 4.420 nan 0.000 0.228 136 P C 0.942 178.217 177.300 -0.042 0.000 1.151 136 P CA 1.221 64.268 63.100 -0.088 0.000 0.770 136 P CB -0.127 31.576 31.700 0.004 0.000 0.786 137 I N -6.520 114.000 120.570 -0.084 0.000 3.654 137 I HA 0.369 4.539 4.170 -0.000 0.000 0.337 137 I C 0.037 176.121 176.117 -0.055 0.000 1.568 137 I CA -0.260 61.012 61.300 -0.045 0.000 1.115 137 I CB -0.295 37.684 38.000 -0.036 0.000 1.300 137 I HN -0.283 nan 8.210 nan 0.000 0.471 138 M N 1.277 120.828 119.600 -0.081 0.000 2.436 138 M HA 0.410 4.890 4.480 -0.000 0.000 0.331 138 M C -0.516 175.781 176.300 -0.003 0.000 1.135 138 M CA -0.299 54.965 55.300 -0.060 0.000 0.987 138 M CB 1.896 34.431 32.600 -0.109 0.000 1.687 138 M HN 0.189 nan 8.290 nan 0.000 0.445 139 N N 2.406 121.109 118.700 0.004 0.000 2.503 139 N HA 0.304 5.044 4.740 -0.000 0.000 0.267 139 N C -2.524 173.005 175.510 0.032 0.000 1.214 139 N CA -1.106 51.956 53.050 0.021 0.000 0.959 139 N CB 0.496 38.988 38.487 0.008 0.000 1.142 139 N HN 0.296 nan 8.380 nan 0.000 0.455 140 P HA 0.068 nan 4.420 nan 0.000 0.269 140 P C 0.725 178.032 177.300 0.012 0.000 1.209 140 P CA 0.359 63.480 63.100 0.036 0.000 0.776 140 P CB 0.530 32.246 31.700 0.027 0.000 0.876 141 G N 0.710 109.515 108.800 0.008 0.000 2.179 141 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.260 141 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.260 141 G C 0.656 175.554 174.900 -0.004 0.000 0.977 141 G CA 0.001 45.095 45.100 -0.009 0.000 0.641 141 G HN 0.906 nan 8.290 nan 0.000 0.533 142 G N -0.583 108.220 108.800 0.005 0.000 2.684 142 G HA2 0.537 4.497 3.960 -0.000 0.000 0.255 142 G HA3 0.537 4.497 3.960 -0.000 0.000 0.255 142 G C 0.062 174.967 174.900 0.008 0.000 1.219 142 G CA 0.938 46.040 45.100 0.003 0.000 0.901 142 G HN 1.354 nan 8.290 nan 0.000 0.548 143 S N -0.855 114.850 115.700 0.009 0.000 2.619 143 S HA 0.534 5.004 4.470 -0.000 0.000 0.280 143 S C -0.680 173.935 174.600 0.024 0.000 1.150 143 S CA -0.734 57.480 58.200 0.023 0.000 0.978 143 S CB 0.613 63.834 63.200 0.034 0.000 1.041 143 S HN 0.447 nan 8.310 nan 0.000 0.485 144 I N 4.392 124.983 120.570 0.035 0.000 2.377 144 I HA 0.577 4.746 4.170 -0.000 0.000 0.293 144 I C -0.805 175.398 176.117 0.143 0.000 0.987 144 I CA -0.895 60.434 61.300 0.048 0.000 1.185 144 I CB 1.906 39.883 38.000 -0.039 0.000 1.341 144 I HN 0.298 nan 8.210 nan 0.000 0.455 145 V N 4.663 124.684 119.914 0.179 0.000 2.638 145 V HA 0.724 4.844 4.120 -0.000 0.000 0.306 145 V C 0.256 176.517 176.094 0.279 0.000 1.052 145 V CA -0.495 61.919 62.300 0.189 0.000 0.885 145 V CB 1.822 33.714 31.823 0.115 0.000 0.999 145 V HN 0.908 nan 8.190 nan 0.000 0.424 146 G N 3.850 112.766 108.800 0.195 0.000 2.473 146 G HA2 0.714 4.674 3.960 -0.000 0.000 0.321 146 G HA3 0.714 4.674 3.960 -0.000 0.000 0.321 146 G C -0.939 173.976 174.900 0.024 0.000 1.200 146 G CA -0.849 44.320 45.100 0.114 0.000 0.963 146 G HN 0.375 nan 8.290 nan 0.000 0.483 147 M N 1.487 121.148 119.600 0.101 0.000 2.238 147 M HA 0.437 4.917 4.480 -0.000 0.000 0.350 147 M C -0.995 175.339 176.300 0.056 0.000 1.138 147 M CA -1.050 54.298 55.300 0.080 0.000 1.040 147 M CB 1.278 33.954 32.600 0.127 0.000 1.639 147 M HN 0.570 nan 8.290 nan 0.000 0.451 148 D N 1.646 122.064 120.400 0.029 0.000 2.547 148 D HA 0.594 5.234 4.640 -0.000 0.000 0.231 148 D C -1.988 174.392 176.300 0.133 0.000 1.099 148 D CA -0.306 53.716 54.000 0.036 0.000 0.901 148 D CB 1.951 42.696 40.800 -0.091 0.000 1.478 148 D HN 0.452 nan 8.370 nan 0.000 0.471 149 F N 1.699 121.647 119.950 -0.003 0.000 2.539 149 F HA 0.232 4.760 4.527 0.000 0.000 0.328 149 F C -0.498 175.296 175.800 -0.010 0.000 1.148 149 F CA -1.038 56.923 58.000 -0.065 0.000 0.940 149 F CB 1.368 40.261 39.000 -0.178 0.000 1.194 149 F HN 0.165 nan 8.300 nan 0.000 0.438 150 D N 8.356 128.460 120.400 -0.493 0.000 2.536 150 D HA 0.006 4.646 4.640 -0.000 0.000 0.260 150 D C -1.849 174.329 176.300 -0.203 0.000 1.270 150 D CA -1.041 52.813 54.000 -0.244 0.000 0.934 150 D CB 0.942 41.654 40.800 -0.145 0.000 1.129 150 D HN 0.263 nan 8.370 nan 0.000 0.533 151 P HA 0.036 nan 4.420 nan 0.000 0.266 151 P C 0.738 178.057 177.300 0.032 0.000 1.381 151 P CA -0.065 63.071 63.100 0.060 0.000 0.940 151 P CB 0.092 31.877 31.700 0.140 0.000 1.435 152 S N -0.408 115.297 115.700 0.007 0.000 2.442 152 S HA -0.043 4.427 4.470 -0.000 0.000 0.236 152 S C 1.009 175.602 174.600 -0.013 0.000 1.007 152 S CA 0.381 58.585 58.200 0.006 0.000 0.965 152 S CB -0.510 62.695 63.200 0.009 0.000 0.773 152 S HN 0.153 nan 8.310 nan 0.000 0.504 153 R N 0.228 120.713 120.500 -0.026 0.000 2.750 153 R HA 0.731 5.071 4.340 -0.000 0.000 0.281 153 R C -0.468 175.816 176.300 -0.026 0.000 0.972 153 R CA -0.307 55.771 56.100 -0.037 0.000 0.912 153 R CB 1.879 32.146 30.300 -0.054 0.000 1.187 153 R HN 0.259 nan 8.270 nan 0.000 0.464 154 A N 3.194 125.985 122.820 -0.047 0.000 2.346 154 A HA 0.639 4.958 4.320 -0.000 0.000 0.252 154 A C 0.057 177.623 177.584 -0.029 0.000 1.089 154 A CA -0.132 51.870 52.037 -0.058 0.000 0.797 154 A CB 0.376 19.294 19.000 -0.138 0.000 1.047 154 A HN 0.817 nan 8.150 nan 0.000 0.494 155 M N -1.007 118.589 119.600 -0.007 0.000 2.732 155 M HA 0.569 5.049 4.480 -0.000 0.000 0.272 155 M C -3.065 173.258 176.300 0.038 0.000 1.203 155 M CA -1.719 53.600 55.300 0.032 0.000 0.841 155 M CB 0.962 33.623 32.600 0.101 0.000 1.685 155 M HN 0.294 nan 8.290 nan 0.000 0.492 156 P HA 0.375 nan 4.420 nan 0.000 0.267 156 P C 0.463 177.824 177.300 0.101 0.000 1.200 156 P CA 1.211 64.340 63.100 0.048 0.000 0.772 156 P CB 0.813 32.541 31.700 0.046 0.000 0.855 157 A N 1.214 124.090 122.820 0.094 0.000 3.261 157 A HA -0.354 3.966 4.320 -0.000 0.000 0.240 157 A C 1.632 179.325 177.584 0.182 0.000 0.644 157 A CA 1.635 53.745 52.037 0.121 0.000 1.228 157 A CB -2.864 16.202 19.000 0.110 0.000 1.281 157 A HN 0.535 nan 8.150 nan 0.000 0.685 158 Y N 1.396 121.733 120.300 0.061 0.000 2.439 158 Y HA 0.034 4.584 4.550 -0.000 0.000 0.292 158 Y C 1.457 177.416 175.900 0.099 0.000 1.130 158 Y CA 1.455 59.602 58.100 0.080 0.000 1.254 158 Y CB -0.163 38.383 38.460 0.142 0.000 1.000 158 Y HN 0.702 nan 8.280 nan 0.000 0.554 159 N N -1.358 117.416 118.700 0.124 0.000 1.150 159 N HA -0.384 4.356 4.740 -0.000 0.000 0.130 159 N C 0.828 176.381 175.510 0.071 0.000 0.650 159 N CA 2.248 55.365 53.050 0.111 0.000 0.910 159 N CB -1.675 36.943 38.487 0.218 0.000 1.255 159 N HN 0.458 nan 8.380 nan 0.000 0.537 160 W N -0.045 121.325 121.300 0.117 0.000 2.519 160 W HA 0.144 4.804 4.660 -0.000 0.000 0.266 160 W C 2.481 178.937 176.519 -0.104 0.000 1.253 160 W CA 0.538 57.901 57.345 0.029 0.000 1.274 160 W CB -0.298 29.100 29.460 -0.104 0.000 1.114 160 W HN 0.369 nan 8.180 nan 0.000 0.596 161 M N 0.433 119.955 119.600 -0.130 0.000 2.213 161 M HA -0.162 4.318 4.480 -0.000 0.000 0.263 161 M C 1.915 178.011 176.300 -0.340 0.000 1.062 161 M CA 1.956 57.012 55.300 -0.407 0.000 1.105 161 M CB -1.064 30.966 32.600 -0.950 0.000 1.385 161 M HN -0.144 nan 8.290 nan 0.000 0.417 162 T N -0.957 113.460 114.554 -0.227 0.000 2.759 162 T HA -0.123 4.227 4.350 -0.000 0.000 0.269 162 T C 1.867 176.654 174.700 0.145 0.000 1.042 162 T CA 1.705 63.926 62.100 0.202 0.000 1.140 162 T CB -0.745 68.279 68.868 0.260 0.000 0.864 162 T HN 0.259 nan 8.240 nan 0.000 0.455 163 V N 1.592 121.577 119.914 0.119 0.000 2.453 163 V HA -0.074 4.046 4.120 -0.000 0.000 0.247 163 V C 2.942 179.140 176.094 0.174 0.000 1.048 163 V CA 1.437 63.835 62.300 0.164 0.000 1.049 163 V CB -1.195 30.784 31.823 0.261 0.000 0.672 163 V HN 0.556 nan 8.190 nan 0.000 0.457 164 A N -0.398 122.516 122.820 0.157 0.000 1.930 164 A HA -0.154 4.166 4.320 -0.000 0.000 0.217 164 A C 2.274 179.930 177.584 0.121 0.000 1.175 164 A CA 1.381 53.498 52.037 0.134 0.000 0.627 164 A CB -0.349 18.709 19.000 0.097 0.000 0.815 164 A HN 0.366 nan 8.150 nan 0.000 0.443 165 K N 0.362 120.844 120.400 0.135 0.000 2.057 165 K HA -0.028 4.292 4.320 -0.000 0.000 0.206 165 K C 2.286 178.948 176.600 0.103 0.000 1.050 165 K CA 1.424 57.797 56.287 0.144 0.000 0.935 165 K CB -0.794 31.856 32.500 0.251 0.000 0.715 165 K HN 0.437 nan 8.250 nan 0.000 0.439 166 S N 1.144 116.912 115.700 0.115 0.000 2.359 166 S HA -0.164 4.306 4.470 -0.000 0.000 0.224 166 S C 2.083 176.736 174.600 0.087 0.000 1.035 166 S CA 1.377 59.632 58.200 0.092 0.000 1.018 166 S CB -0.267 62.989 63.200 0.095 0.000 0.876 166 S HN 0.459 nan 8.310 nan 0.000 0.448 167 A N 1.291 124.173 122.820 0.103 0.000 1.908 167 A HA -0.093 4.227 4.320 -0.000 0.000 0.218 167 A C 2.136 179.767 177.584 0.078 0.000 1.181 167 A CA 1.594 53.693 52.037 0.103 0.000 0.627 167 A CB -0.772 18.302 19.000 0.124 0.000 0.818 167 A HN 0.435 nan 8.150 nan 0.000 0.445 168 L N 0.215 121.469 121.223 0.052 0.000 2.046 168 L HA -0.175 4.164 4.340 -0.000 0.000 0.208 168 L C 2.181 179.010 176.870 -0.069 0.000 1.077 168 L CA 2.517 57.341 54.840 -0.026 0.000 0.747 168 L CB -0.701 41.321 42.059 -0.062 0.000 0.896 168 L HN 0.534 nan 8.230 nan 0.000 0.432 169 E N -1.102 119.077 120.200 -0.034 0.000 2.118 169 E HA -0.235 4.115 4.350 -0.000 0.000 0.195 169 E C 2.253 178.866 176.600 0.022 0.000 0.992 169 E CA 1.385 57.763 56.400 -0.035 0.000 0.804 169 E CB -0.235 29.461 29.700 -0.007 0.000 0.741 169 E HN 0.541 nan 8.360 nan 0.000 0.458 170 S N 0.076 115.823 115.700 0.077 0.000 2.371 170 S HA -0.103 4.367 4.470 -0.000 0.000 0.224 170 S C 2.134 176.883 174.600 0.247 0.000 1.029 170 S CA 0.639 58.937 58.200 0.163 0.000 0.978 170 S CB -0.021 63.281 63.200 0.170 0.000 0.833 170 S HN 0.054 nan 8.310 nan 0.000 0.466 171 V N 2.674 122.688 119.914 0.166 0.000 2.332 171 V HA -0.185 3.935 4.120 -0.000 0.000 0.248 171 V C 2.385 178.611 176.094 0.220 0.000 1.055 171 V CA 2.161 64.572 62.300 0.186 0.000 1.038 171 V CB -1.096 30.799 31.823 0.120 0.000 0.651 171 V HN 0.588 nan 8.190 nan 0.000 0.450 172 N N 0.523 119.278 118.700 0.091 0.000 2.104 172 N HA -0.211 4.528 4.740 -0.000 0.000 0.190 172 N C 1.934 177.514 175.510 0.118 0.000 1.024 172 N CA 1.715 54.816 53.050 0.086 0.000 0.853 172 N CB -0.216 38.187 38.487 -0.139 0.000 1.008 172 N HN 0.432 nan 8.380 nan 0.000 0.424 173 R N -1.394 119.153 120.500 0.079 0.000 2.115 173 R HA -0.043 4.297 4.340 -0.000 0.000 0.230 173 R C 1.733 177.975 176.300 -0.096 0.000 1.111 173 R CA 1.163 57.246 56.100 -0.029 0.000 0.976 173 R CB -0.339 29.904 30.300 -0.096 0.000 0.870 173 R HN 0.306 nan 8.270 nan 0.000 0.445 174 F N -0.115 119.864 119.950 0.048 0.000 2.234 174 F HA -0.104 4.424 4.527 0.001 0.000 0.296 174 F C 2.349 178.179 175.800 0.049 0.000 1.089 174 F CA 0.701 58.728 58.000 0.045 0.000 1.343 174 F CB -0.332 38.693 39.000 0.041 0.000 1.040 174 F HN -0.260 nan 8.300 nan 0.000 0.498 175 V N 0.204 120.259 119.914 0.235 0.000 2.324 175 V HA -0.367 3.753 4.120 -0.000 0.000 0.250 175 V C 2.604 178.759 176.094 0.101 0.000 1.060 175 V CA 1.842 64.226 62.300 0.141 0.000 1.042 175 V CB -1.380 30.532 31.823 0.147 0.000 0.650 175 V HN 0.372 nan 8.190 nan 0.000 0.450 176 A N 0.014 122.890 122.820 0.093 0.000 1.948 176 A HA -0.274 4.045 4.320 -0.000 0.000 0.220 176 A C 2.362 179.971 177.584 0.041 0.000 1.177 176 A CA 2.110 54.179 52.037 0.054 0.000 0.636 176 A CB -0.505 18.510 19.000 0.025 0.000 0.815 176 A HN 0.565 nan 8.150 nan 0.000 0.449 177 R N -0.642 119.874 120.500 0.028 0.000 2.092 177 R HA -0.083 4.257 4.340 -0.000 0.000 0.231 177 R C 1.985 178.327 176.300 0.069 0.000 1.119 177 R CA 1.307 57.423 56.100 0.026 0.000 0.970 177 R CB -0.215 30.089 30.300 0.007 0.000 0.864 177 R HN 0.489 nan 8.270 nan 0.000 0.440 178 E N 0.718 120.980 120.200 0.102 0.000 2.072 178 E HA -0.065 4.284 4.350 -0.000 0.000 0.190 178 E C 2.033 178.756 176.600 0.205 0.000 0.982 178 E CA 1.193 57.677 56.400 0.141 0.000 0.803 178 E CB -0.262 29.517 29.700 0.132 0.000 0.755 178 E HN 0.312 nan 8.360 nan 0.000 0.453 179 A N 1.285 124.190 122.820 0.142 0.000 1.933 179 A HA -0.071 4.249 4.320 -0.000 0.000 0.218 179 A C 2.462 180.158 177.584 0.186 0.000 1.175 179 A CA 1.805 53.929 52.037 0.145 0.000 0.628 179 A CB -1.058 17.972 19.000 0.051 0.000 0.814 179 A HN 0.326 nan 8.150 nan 0.000 0.444 180 G N -0.186 108.682 108.800 0.114 0.000 2.448 180 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.219 180 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.219 180 G C 1.556 176.488 174.900 0.054 0.000 1.127 180 G CA 1.000 46.143 45.100 0.072 0.000 0.766 180 G HN 0.615 nan 8.290 nan 0.000 0.552 181 K N -0.702 119.725 120.400 0.045 0.000 2.280 181 K HA -0.075 4.245 4.320 -0.000 0.000 0.202 181 K C 1.501 177.971 176.600 -0.216 0.000 1.047 181 K CA 0.931 57.156 56.287 -0.104 0.000 0.942 181 K CB -0.161 32.233 32.500 -0.177 0.000 0.739 181 K HN 0.516 nan 8.250 nan 0.000 0.457 182 Y N -0.491 119.805 120.300 -0.005 0.000 2.458 182 Y HA 0.190 4.740 4.550 -0.000 0.000 0.256 182 Y C 1.272 177.166 175.900 -0.009 0.000 1.159 182 Y CA 0.131 58.227 58.100 -0.008 0.000 1.261 182 Y CB 0.934 39.389 38.460 -0.010 0.000 1.119 182 Y HN 0.160 nan 8.280 nan 0.000 0.524 183 G N 0.737 109.604 108.800 0.112 0.000 2.160 183 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.244 183 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.244 183 G C -0.450 174.488 174.900 0.065 0.000 1.022 183 G CA 0.217 45.354 45.100 0.062 0.000 0.741 183 G HN 0.136 nan 8.290 nan 0.000 0.508 184 V N 0.020 119.987 119.914 0.088 0.000 2.628 184 V HA 0.641 4.761 4.120 -0.000 0.000 0.306 184 V C 0.758 176.880 176.094 0.045 0.000 1.045 184 V CA -0.969 61.364 62.300 0.055 0.000 0.905 184 V CB 1.777 33.622 31.823 0.037 0.000 0.997 184 V HN 0.406 nan 8.190 nan 0.000 0.436 185 R N 1.678 122.198 120.500 0.034 0.000 2.457 185 R HA 0.672 5.012 4.340 -0.000 0.000 0.284 185 R C -0.393 175.937 176.300 0.050 0.000 1.024 185 R CA -0.226 55.898 56.100 0.038 0.000 1.025 185 R CB 1.603 31.924 30.300 0.034 0.000 1.063 185 R HN 0.686 nan 8.270 nan 0.000 0.493 186 S N 1.858 117.599 115.700 0.068 0.000 2.672 186 S HA 0.474 4.944 4.470 -0.000 0.000 0.291 186 S C -1.314 173.351 174.600 0.109 0.000 1.145 186 S CA -0.799 57.472 58.200 0.119 0.000 1.013 186 S CB 0.564 63.853 63.200 0.148 0.000 1.017 186 S HN 0.609 nan 8.310 nan 0.000 0.487 187 N N 3.035 121.800 118.700 0.110 0.000 2.494 187 N HA 0.523 5.262 4.740 -0.000 0.000 0.270 187 N C -1.546 173.954 175.510 -0.017 0.000 1.285 187 N CA -0.581 52.487 53.050 0.030 0.000 0.812 187 N CB 1.730 40.231 38.487 0.023 0.000 1.557 187 N HN 0.500 nan 8.380 nan 0.000 0.487 188 L N 0.688 121.848 121.223 -0.104 0.000 2.334 188 L HA 0.641 4.980 4.340 -0.000 0.000 0.272 188 L C -0.254 176.532 176.870 -0.140 0.000 1.020 188 L CA -1.090 53.660 54.840 -0.151 0.000 0.812 188 L CB 1.877 43.798 42.059 -0.229 0.000 1.264 188 L HN 0.084 nan 8.230 nan 0.000 0.439 189 V N 1.659 121.510 119.914 -0.105 0.000 2.357 189 V HA 0.447 4.567 4.120 -0.000 0.000 0.284 189 V C 0.263 176.268 176.094 -0.147 0.000 1.018 189 V CA -0.574 61.659 62.300 -0.112 0.000 0.841 189 V CB 1.534 33.349 31.823 -0.014 0.000 0.991 189 V HN 0.834 nan 8.190 nan 0.000 0.437 190 A N 4.881 127.517 122.820 -0.305 0.000 2.415 190 A HA 0.756 5.076 4.320 -0.000 0.000 0.309 190 A C 0.576 178.098 177.584 -0.104 0.000 1.356 190 A CA -0.040 51.837 52.037 -0.266 0.000 0.998 190 A CB 0.057 18.715 19.000 -0.570 0.000 1.145 190 A HN 1.157 nan 8.150 nan 0.000 0.545 191 A N 2.727 125.552 122.820 0.008 0.000 2.340 191 A HA 0.655 4.975 4.320 -0.000 0.000 0.268 191 A C 0.994 178.542 177.584 -0.060 0.000 1.100 191 A CA 0.169 52.234 52.037 0.047 0.000 0.803 191 A CB 0.187 19.257 19.000 0.117 0.000 1.043 191 A HN 1.430 nan 8.150 nan 0.000 0.488 192 G N 1.072 109.629 108.800 -0.405 0.000 2.716 192 G HA2 0.437 4.397 3.960 -0.000 0.000 0.251 192 G HA3 0.437 4.397 3.960 -0.000 0.000 0.251 192 G C -2.367 172.218 174.900 -0.525 0.000 1.224 192 G CA -0.879 43.537 45.100 -1.141 0.000 0.891 192 G HN 0.616 nan 8.290 nan 0.000 0.561 193 P HA 0.258 nan 4.420 nan 0.000 0.271 193 P C -0.686 176.670 177.300 0.092 0.000 1.216 193 P CA 0.100 62.995 63.100 -0.342 0.000 0.771 193 P CB 1.228 32.672 31.700 -0.427 0.000 0.864 194 I N 2.729 123.297 120.570 -0.002 0.000 2.582 194 I HA 0.316 4.486 4.170 -0.000 0.000 0.292 194 I C 0.847 176.947 176.117 -0.028 0.000 1.066 194 I CA -1.053 60.255 61.300 0.013 0.000 1.053 194 I CB 2.192 40.207 38.000 0.025 0.000 1.241 194 I HN 0.375 nan 8.210 nan 0.000 0.421 195 R N 4.556 125.035 120.500 -0.035 0.000 2.387 195 R HA 0.252 4.592 4.340 -0.000 0.000 0.321 195 R C -0.248 176.043 176.300 -0.015 0.000 1.174 195 R CA 0.254 56.337 56.100 -0.028 0.000 1.002 195 R CB 0.028 30.310 30.300 -0.030 0.000 1.028 195 R HN 0.853 nan 8.270 nan 0.000 0.482 196 T N 0.345 114.895 114.554 -0.006 0.000 2.888 196 T HA 0.179 4.529 4.350 -0.000 0.000 0.288 196 T C 0.856 175.564 174.700 0.014 0.000 1.063 196 T CA -1.084 61.024 62.100 0.014 0.000 1.010 196 T CB 1.123 70.008 68.868 0.029 0.000 1.214 196 T HN 0.352 nan 8.240 nan 0.000 0.533 197 L N 1.604 122.842 121.223 0.025 0.000 1.990 197 L HA 0.071 4.411 4.340 -0.000 0.000 0.213 197 L C 2.844 179.738 176.870 0.040 0.000 1.072 197 L CA 2.780 57.638 54.840 0.030 0.000 0.755 197 L CB -1.484 40.598 42.059 0.038 0.000 0.889 197 L HN 0.950 nan 8.230 nan 0.000 0.432 198 A N -0.824 122.027 122.820 0.051 0.000 1.917 198 A HA -0.315 4.005 4.320 -0.000 0.000 0.219 198 A C 2.376 179.975 177.584 0.026 0.000 1.182 198 A CA 2.427 54.497 52.037 0.055 0.000 0.633 198 A CB -0.803 18.236 19.000 0.066 0.000 0.819 198 A HN 0.629 nan 8.150 nan 0.000 0.448 199 M N -0.342 119.261 119.600 0.005 0.000 2.149 199 M HA -0.111 4.369 4.480 -0.000 0.000 0.261 199 M C 2.165 178.466 176.300 0.001 0.000 1.064 199 M CA 2.425 57.717 55.300 -0.015 0.000 1.102 199 M CB -0.311 32.267 32.600 -0.036 0.000 1.369 199 M HN 0.382 nan 8.290 nan 0.000 0.408 200 S N -0.726 114.980 115.700 0.009 0.000 2.371 200 S HA 0.187 4.657 4.470 -0.000 0.000 0.219 200 S C 1.954 176.567 174.600 0.021 0.000 1.040 200 S CA 0.842 59.049 58.200 0.013 0.000 0.958 200 S CB -0.518 62.689 63.200 0.011 0.000 0.860 200 S HN 0.619 nan 8.310 nan 0.000 0.487 201 A N 0.845 123.684 122.820 0.032 0.000 1.930 201 A HA 0.279 4.598 4.320 -0.000 0.000 0.215 201 A C 2.019 179.630 177.584 0.044 0.000 1.176 201 A CA 0.874 52.936 52.037 0.042 0.000 0.632 201 A CB -0.462 18.573 19.000 0.058 0.000 0.819 201 A HN 0.597 nan 8.150 nan 0.000 0.445 202 I N -1.229 119.365 120.570 0.039 0.000 2.499 202 I HA -0.063 4.107 4.170 -0.000 0.000 0.243 202 I C 2.255 178.371 176.117 -0.002 0.000 1.085 202 I CA 0.606 61.912 61.300 0.011 0.000 1.422 202 I CB -0.368 37.625 38.000 -0.012 0.000 1.165 202 I HN 0.095 nan 8.210 nan 0.000 0.440 203 V N 1.233 121.152 119.914 0.009 0.000 2.255 203 V HA -0.136 3.984 4.120 -0.000 0.000 0.243 203 V C 2.645 178.752 176.094 0.023 0.000 1.038 203 V CA 2.194 64.507 62.300 0.021 0.000 1.008 203 V CB -1.576 30.266 31.823 0.032 0.000 0.645 203 V HN 0.554 nan 8.190 nan 0.000 0.449 204 G N 0.332 109.143 108.800 0.019 0.000 2.513 204 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.219 204 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.219 204 G C 1.651 176.564 174.900 0.022 0.000 1.160 204 G CA 1.262 46.374 45.100 0.020 0.000 0.767 204 G HN 0.619 nan 8.290 nan 0.000 0.571 205 G N 0.961 109.774 108.800 0.022 0.000 2.440 205 G HA2 0.017 3.977 3.960 -0.000 0.000 0.218 205 G HA3 0.017 3.977 3.960 -0.000 0.000 0.218 205 G C 1.970 176.883 174.900 0.022 0.000 1.154 205 G CA 1.559 46.673 45.100 0.023 0.000 0.767 205 G HN 0.772 nan 8.290 nan 0.000 0.552 206 A N -0.167 122.665 122.820 0.020 0.000 2.119 206 A HA 0.366 4.686 4.320 -0.000 0.000 0.216 206 A C 2.237 179.839 177.584 0.031 0.000 1.152 206 A CA 0.462 52.512 52.037 0.022 0.000 0.708 206 A CB -0.151 18.858 19.000 0.015 0.000 0.805 206 A HN 0.354 nan 8.150 nan 0.000 0.460 207 L N -1.351 119.891 121.223 0.031 0.000 2.418 207 L HA 0.144 4.484 4.340 -0.000 0.000 0.218 207 L C 1.976 178.863 176.870 0.029 0.000 1.125 207 L CA 0.409 55.268 54.840 0.033 0.000 0.835 207 L CB -0.663 41.417 42.059 0.034 0.000 0.953 207 L HN 0.585 nan 8.230 nan 0.000 0.454 208 G N 0.702 109.518 108.800 0.026 0.000 2.651 208 G HA2 -0.390 3.570 3.960 -0.000 0.000 0.315 208 G HA3 -0.390 3.570 3.960 -0.000 0.000 0.315 208 G C 0.804 175.718 174.900 0.022 0.000 1.258 208 G CA 0.507 45.621 45.100 0.023 0.000 1.002 208 G HN 0.295 nan 8.290 nan 0.000 0.551 209 E N 1.578 121.791 120.200 0.021 0.000 2.401 209 E HA -0.040 4.310 4.350 -0.000 0.000 0.199 209 E C 2.164 178.776 176.600 0.020 0.000 1.023 209 E CA 1.336 57.748 56.400 0.019 0.000 0.859 209 E CB -0.117 29.594 29.700 0.018 0.000 0.780 209 E HN 0.790 nan 8.360 nan 0.000 0.523 210 E N -0.058 120.156 120.200 0.023 0.000 2.463 210 E HA 0.173 4.523 4.350 -0.000 0.000 0.193 210 E C 1.645 178.261 176.600 0.027 0.000 1.041 210 E CA 0.188 56.603 56.400 0.025 0.000 0.879 210 E CB 0.378 30.094 29.700 0.026 0.000 0.997 210 E HN 0.133 nan 8.360 nan 0.000 0.478 211 A N 1.307 124.142 122.820 0.025 0.000 1.865 211 A HA -0.132 4.188 4.320 -0.000 0.000 0.217 211 A C 2.324 179.923 177.584 0.024 0.000 1.191 211 A CA 1.829 53.881 52.037 0.025 0.000 0.623 211 A CB -1.168 17.846 19.000 0.022 0.000 0.826 211 A HN 0.377 nan 8.150 nan 0.000 0.444 212 G N -0.493 108.320 108.800 0.022 0.000 2.491 212 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.218 212 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.218 212 G C 1.807 176.723 174.900 0.026 0.000 1.180 212 G CA 1.875 46.988 45.100 0.022 0.000 0.774 212 G HN 0.893 nan 8.290 nan 0.000 0.562 213 A N 0.066 122.901 122.820 0.026 0.000 1.902 213 A HA -0.089 4.230 4.320 -0.000 0.000 0.217 213 A C 2.375 179.980 177.584 0.036 0.000 1.181 213 A CA 1.965 54.020 52.037 0.029 0.000 0.623 213 A CB -0.405 18.610 19.000 0.026 0.000 0.818 213 A HN 0.466 nan 8.150 nan 0.000 0.443 214 Q N -0.742 119.080 119.800 0.037 0.000 2.119 214 Q HA -0.054 4.286 4.340 -0.000 0.000 0.201 214 Q C 2.100 178.130 176.000 0.050 0.000 0.972 214 Q CA 1.310 57.140 55.803 0.045 0.000 0.847 214 Q CB -0.238 28.527 28.738 0.045 0.000 0.903 214 Q HN 0.753 nan 8.270 nan 0.000 0.433 215 I N 0.689 121.283 120.570 0.039 0.000 2.252 215 I HA -0.272 3.898 4.170 -0.000 0.000 0.245 215 I C 2.719 178.867 176.117 0.051 0.000 1.102 215 I CA 0.984 62.306 61.300 0.037 0.000 1.385 215 I CB -0.285 37.729 38.000 0.023 0.000 1.064 215 I HN 0.283 nan 8.210 nan 0.000 0.414 216 Q N 0.902 120.730 119.800 0.047 0.000 2.061 216 Q HA -0.266 4.074 4.340 -0.000 0.000 0.204 216 Q C 2.354 178.396 176.000 0.071 0.000 0.984 216 Q CA 1.888 57.722 55.803 0.053 0.000 0.846 216 Q CB -0.136 28.627 28.738 0.041 0.000 0.902 216 Q HN 0.417 nan 8.270 nan 0.000 0.421 217 L N 0.649 121.914 121.223 0.069 0.000 2.083 217 L HA -0.154 4.185 4.340 -0.000 0.000 0.209 217 L C 2.185 179.128 176.870 0.121 0.000 1.083 217 L CA 1.320 56.208 54.840 0.081 0.000 0.752 217 L CB -0.633 41.466 42.059 0.066 0.000 0.899 217 L HN 0.318 nan 8.230 nan 0.000 0.433 218 L N -0.247 121.053 121.223 0.129 0.000 2.017 218 L HA -0.183 4.157 4.340 -0.000 0.000 0.208 218 L C 2.378 179.386 176.870 0.230 0.000 1.073 218 L CA 1.804 56.756 54.840 0.187 0.000 0.745 218 L CB -0.693 41.438 42.059 0.120 0.000 0.894 218 L HN 0.410 nan 8.230 nan 0.000 0.432 219 E N -0.670 119.631 120.200 0.167 0.000 2.023 219 E HA -0.231 4.119 4.350 -0.000 0.000 0.196 219 E C 2.022 178.755 176.600 0.222 0.000 1.003 219 E CA 1.568 58.080 56.400 0.187 0.000 0.809 219 E CB -0.219 29.548 29.700 0.112 0.000 0.755 219 E HN 0.505 nan 8.360 nan 0.000 0.449 220 E N 0.068 120.363 120.200 0.159 0.000 2.072 220 E HA -0.075 4.275 4.350 -0.000 0.000 0.190 220 E C 2.259 178.945 176.600 0.144 0.000 0.982 220 E CA 0.934 57.415 56.400 0.136 0.000 0.803 220 E CB -0.495 29.258 29.700 0.088 0.000 0.755 220 E HN 0.346 nan 8.360 nan 0.000 0.453 221 G N 0.879 109.764 108.800 0.142 0.000 2.440 221 G HA2 -0.254 3.705 3.960 -0.000 0.000 0.218 221 G HA3 -0.254 3.705 3.960 -0.000 0.000 0.218 221 G C 1.374 176.341 174.900 0.111 0.000 1.154 221 G CA 0.518 45.679 45.100 0.102 0.000 0.767 221 G HN 0.270 nan 8.290 nan 0.000 0.552 222 W N 1.322 122.657 121.300 0.058 0.000 2.381 222 W HA -0.072 4.588 4.660 -0.000 0.000 0.301 222 W C 2.062 178.639 176.519 0.096 0.000 1.205 222 W CA 1.677 59.044 57.345 0.036 0.000 1.285 222 W CB -0.302 29.166 29.460 0.015 0.000 1.133 222 W HN 0.356 nan 8.180 nan 0.000 0.521 223 D N -0.103 120.537 120.400 0.400 0.000 2.144 223 D HA -0.267 4.373 4.640 -0.000 0.000 0.199 223 D C 2.124 178.516 176.300 0.154 0.000 0.984 223 D CA 1.769 55.959 54.000 0.317 0.000 0.834 223 D CB -0.383 40.569 40.800 0.253 0.000 0.955 223 D HN 0.171 nan 8.370 nan 0.000 0.465 224 Q N -0.407 119.448 119.800 0.092 0.000 2.124 224 Q HA -0.151 4.188 4.340 -0.000 0.000 0.202 224 Q C 2.251 178.237 176.000 -0.024 0.000 0.977 224 Q CA 1.175 56.995 55.803 0.029 0.000 0.850 224 Q CB 0.020 28.768 28.738 0.016 0.000 0.901 224 Q HN 0.166 nan 8.270 nan 0.000 0.429 225 R N -0.508 119.939 120.500 -0.088 0.000 2.161 225 R HA 0.174 4.514 4.340 -0.000 0.000 0.213 225 R C -0.108 176.093 176.300 -0.165 0.000 1.055 225 R CA 0.539 56.531 56.100 -0.180 0.000 0.996 225 R CB 0.121 30.219 30.300 -0.338 0.000 0.901 225 R HN 0.154 nan 8.270 nan 0.000 0.456 226 A N 1.686 124.448 122.820 -0.098 0.000 2.444 226 A HA 0.214 4.534 4.320 -0.000 0.000 0.273 226 A C -1.932 175.677 177.584 0.041 0.000 1.136 226 A CA -1.243 50.797 52.037 0.006 0.000 0.799 226 A CB 0.476 19.595 19.000 0.198 0.000 1.081 226 A HN 0.161 nan 8.150 nan 0.000 0.509 227 P HA -0.163 nan 4.420 nan 0.000 0.218 227 P C 1.034 178.365 177.300 0.052 0.000 1.148 227 P CA 1.266 64.377 63.100 0.019 0.000 0.822 227 P CB -0.030 31.669 31.700 -0.001 0.000 0.784 228 I N -5.863 114.761 120.570 0.089 0.000 3.883 228 I HA 0.420 4.590 4.170 -0.000 0.000 0.326 228 I C 0.833 177.032 176.117 0.136 0.000 1.283 228 I CA -0.125 61.236 61.300 0.102 0.000 1.161 228 I CB -0.712 37.353 38.000 0.109 0.000 1.012 228 I HN -0.067 nan 8.210 nan 0.000 0.421 229 G N 1.174 110.076 108.800 0.170 0.000 2.795 229 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.664 229 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.664 229 G C -1.322 173.807 174.900 0.381 0.000 1.381 229 G CA -0.157 45.072 45.100 0.214 0.000 0.853 229 G HN 0.507 nan 8.290 nan 0.000 0.545 230 W N 1.396 122.774 121.300 0.130 0.000 3.544 230 W HA 0.499 5.159 4.660 -0.000 0.000 0.326 230 W C -1.244 175.330 176.519 0.093 0.000 1.137 230 W CA -0.805 56.634 57.345 0.156 0.000 1.252 230 W CB 1.861 31.521 29.460 0.333 0.000 1.302 230 W HN 0.688 nan 8.180 nan 0.000 0.467 231 N N 5.756 124.096 118.700 -0.599 0.000 2.609 231 N HA 0.127 4.867 4.740 -0.000 0.000 0.234 231 N C 0.866 175.986 175.510 -0.650 0.000 1.001 231 N CA -0.116 52.673 53.050 -0.436 0.000 0.926 231 N CB 0.839 39.137 38.487 -0.315 0.000 1.130 231 N HN 0.648 nan 8.380 nan 0.000 0.510 232 M N 2.161 121.549 119.600 -0.354 0.000 2.435 232 M HA -0.100 4.380 4.480 -0.000 0.000 0.262 232 M C 0.631 176.828 176.300 -0.170 0.000 1.065 232 M CA 1.336 56.533 55.300 -0.171 0.000 1.076 232 M CB 0.301 32.939 32.600 0.063 0.000 1.403 232 M HN 0.219 nan 8.290 nan 0.000 0.454 233 K N -0.346 119.946 120.400 -0.181 0.000 2.444 233 K HA 0.092 4.412 4.320 -0.000 0.000 0.193 233 K C -0.301 176.181 176.600 -0.197 0.000 1.024 233 K CA 0.342 56.542 56.287 -0.144 0.000 1.077 233 K CB -0.167 32.274 32.500 -0.099 0.000 0.833 233 K HN 0.239 nan 8.250 nan 0.000 0.517 234 D N 0.116 120.344 120.400 -0.287 0.000 2.469 234 D HA 0.337 4.977 4.640 -0.000 0.000 0.251 234 D C 0.100 176.184 176.300 -0.359 0.000 1.173 234 D CA -0.390 53.425 54.000 -0.308 0.000 0.882 234 D CB 1.470 42.100 40.800 -0.284 0.000 1.129 234 D HN -0.015 nan 8.370 nan 0.000 0.549 235 A N 2.735 125.320 122.820 -0.392 0.000 2.178 235 A HA 0.037 4.356 4.320 -0.000 0.000 0.211 235 A C 1.864 179.340 177.584 -0.181 0.000 1.157 235 A CA 0.671 52.525 52.037 -0.304 0.000 0.780 235 A CB -0.184 18.571 19.000 -0.408 0.000 0.828 235 A HN 0.578 nan 8.150 nan 0.000 0.476 236 T N 1.577 116.020 114.554 -0.184 0.000 2.665 236 T HA -0.119 4.231 4.350 -0.000 0.000 0.268 236 T C -0.219 174.466 174.700 -0.024 0.000 1.035 236 T CA 2.103 64.170 62.100 -0.056 0.000 1.151 236 T CB -1.190 67.651 68.868 -0.045 0.000 0.862 236 T HN 0.393 nan 8.240 nan 0.000 0.438 237 P HA -0.025 nan 4.420 nan 0.000 0.216 237 P C 1.601 178.950 177.300 0.081 0.000 1.150 237 P CA 0.592 63.696 63.100 0.007 0.000 0.837 237 P CB -0.192 31.486 31.700 -0.036 0.000 0.786 238 V N 0.097 120.066 119.914 0.092 0.000 2.323 238 V HA -0.210 3.910 4.120 -0.000 0.000 0.244 238 V C 2.480 178.635 176.094 0.103 0.000 1.041 238 V CA 2.159 64.544 62.300 0.141 0.000 1.025 238 V CB -1.760 30.162 31.823 0.165 0.000 0.656 238 V HN 0.091 nan 8.190 nan 0.000 0.451 239 A N -0.155 122.717 122.820 0.087 0.000 1.940 239 A HA -0.257 4.063 4.320 -0.000 0.000 0.219 239 A C 2.287 179.915 177.584 0.073 0.000 1.176 239 A CA 2.065 54.157 52.037 0.092 0.000 0.631 239 A CB -0.463 18.609 19.000 0.119 0.000 0.814 239 A HN 0.548 nan 8.150 nan 0.000 0.446 240 K N -0.926 119.512 120.400 0.063 0.000 2.057 240 K HA -0.102 4.218 4.320 -0.000 0.000 0.207 240 K C 2.093 178.731 176.600 0.064 0.000 1.049 240 K CA 1.757 58.077 56.287 0.054 0.000 0.931 240 K CB -0.383 32.142 32.500 0.042 0.000 0.714 240 K HN 0.502 nan 8.250 nan 0.000 0.440 241 T N 1.000 115.601 114.554 0.077 0.000 2.746 241 T HA -0.109 4.241 4.350 -0.000 0.000 0.267 241 T C 2.027 176.772 174.700 0.075 0.000 1.039 241 T CA 1.206 63.355 62.100 0.081 0.000 1.142 241 T CB -0.212 68.714 68.868 0.097 0.000 0.866 241 T HN -0.057 nan 8.240 nan 0.000 0.444 242 V N 1.148 121.107 119.914 0.075 0.000 2.287 242 V HA -0.232 3.887 4.120 -0.000 0.000 0.248 242 V C 2.869 179.006 176.094 0.071 0.000 1.053 242 V CA 1.507 63.850 62.300 0.072 0.000 1.027 242 V CB -0.906 30.963 31.823 0.076 0.000 0.646 242 V HN 0.607 nan 8.190 nan 0.000 0.447 243 C N 0.256 119.597 119.300 0.068 0.000 2.413 243 C HA -0.121 4.339 4.460 -0.000 0.000 0.277 243 C C 3.103 178.146 174.990 0.088 0.000 1.265 243 C CA 0.677 59.736 59.018 0.068 0.000 1.752 243 C CB -1.487 26.287 27.740 0.058 0.000 1.998 243 C HN 0.646 nan 8.230 nan 0.000 0.489 244 A N 0.341 123.215 122.820 0.090 0.000 1.892 244 A HA -0.177 4.143 4.320 -0.000 0.000 0.218 244 A C 2.126 179.786 177.584 0.127 0.000 1.188 244 A CA 1.688 53.795 52.037 0.116 0.000 0.631 244 A CB -0.664 18.394 19.000 0.096 0.000 0.822 244 A HN 0.626 nan 8.150 nan 0.000 0.447 245 L N -0.861 120.420 121.223 0.096 0.000 2.141 245 L HA -0.120 4.220 4.340 -0.000 0.000 0.209 245 L C 2.368 179.283 176.870 0.076 0.000 1.094 245 L CA 0.804 55.694 54.840 0.083 0.000 0.763 245 L CB -0.321 41.779 42.059 0.068 0.000 0.908 245 L HN 0.382 nan 8.230 nan 0.000 0.437 246 L N -0.933 120.336 121.223 0.076 0.000 2.291 246 L HA -0.051 4.289 4.340 -0.000 0.000 0.214 246 L C 1.796 178.705 176.870 0.066 0.000 1.120 246 L CA 0.046 54.923 54.840 0.062 0.000 0.799 246 L CB -0.410 41.683 42.059 0.056 0.000 0.925 246 L HN 0.315 nan 8.230 nan 0.000 0.446 247 S N -1.141 114.620 115.700 0.101 0.000 2.640 247 S HA 0.024 4.494 4.470 -0.000 0.000 0.262 247 S C 0.698 175.330 174.600 0.052 0.000 1.232 247 S CA -0.515 57.763 58.200 0.130 0.000 0.988 247 S CB 0.653 64.024 63.200 0.285 0.000 1.034 247 S HN 0.105 nan 8.310 nan 0.000 0.569 248 D N -0.655 119.709 120.400 -0.059 0.000 2.340 248 D HA 0.099 4.738 4.640 -0.000 0.000 0.220 248 D C 0.376 176.416 176.300 -0.433 0.000 1.039 248 D CA 0.369 54.203 54.000 -0.276 0.000 0.866 248 D CB -0.184 40.368 40.800 -0.413 0.000 0.913 248 D HN 0.675 nan 8.370 nan 0.000 0.523 249 W N 0.223 121.535 121.300 0.019 0.000 3.290 249 W HA 0.259 4.918 4.660 -0.001 0.000 0.287 249 W C 0.686 177.218 176.519 0.022 0.000 1.288 249 W CA -0.108 57.249 57.345 0.020 0.000 1.725 249 W CB 0.415 29.888 29.460 0.021 0.000 1.103 249 W HN -0.168 nan 8.180 nan 0.000 0.670 250 L N 2.256 123.571 121.223 0.152 0.000 2.839 250 L HA 0.242 4.582 4.340 -0.000 0.000 0.259 250 L C -1.432 175.466 176.870 0.047 0.000 1.369 250 L CA -0.977 53.927 54.840 0.107 0.000 0.845 250 L CB 0.781 42.906 42.059 0.110 0.000 1.181 250 L HN -0.250 nan 8.230 nan 0.000 0.529 251 P HA 0.008 nan 4.420 nan 0.000 0.241 251 P C 0.870 178.170 177.300 -0.001 0.000 1.191 251 P CA 0.496 63.586 63.100 -0.017 0.000 0.771 251 P CB 0.597 32.260 31.700 -0.062 0.000 0.929 252 A N -0.803 122.026 122.820 0.015 0.000 2.535 252 A HA 0.330 4.650 4.320 -0.000 0.000 0.273 252 A C 0.417 178.015 177.584 0.023 0.000 1.267 252 A CA 0.069 52.116 52.037 0.016 0.000 0.940 252 A CB -0.213 18.797 19.000 0.016 0.000 1.101 252 A HN 0.045 nan 8.150 nan 0.000 0.521 253 T N 0.397 114.968 114.554 0.029 0.000 2.779 253 T HA 0.600 4.949 4.350 -0.000 0.000 0.280 253 T C -0.485 174.232 174.700 0.028 0.000 0.987 253 T CA -0.187 61.932 62.100 0.031 0.000 0.966 253 T CB 1.505 70.399 68.868 0.042 0.000 0.933 253 T HN 0.178 nan 8.240 nan 0.000 0.442 254 T N 0.860 115.427 114.554 0.022 0.000 2.840 254 T HA 0.538 4.888 4.350 -0.000 0.000 0.317 254 T C 0.777 175.485 174.700 0.013 0.000 1.401 254 T CA 0.572 62.685 62.100 0.023 0.000 1.028 254 T CB 0.984 69.867 68.868 0.024 0.000 1.317 254 T HN 1.076 nan 8.240 nan 0.000 0.495 255 G N 2.361 111.172 108.800 0.018 0.000 2.168 255 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.257 255 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.257 255 G C -0.089 174.806 174.900 -0.008 0.000 0.997 255 G CA 0.729 45.830 45.100 0.002 0.000 0.708 255 G HN 0.798 nan 8.290 nan 0.000 0.520 256 D N -0.769 119.628 120.400 -0.006 0.000 2.506 256 D HA 0.743 5.382 4.640 -0.000 0.000 0.254 256 D C 0.270 176.536 176.300 -0.057 0.000 1.089 256 D CA -0.555 53.437 54.000 -0.013 0.000 1.050 256 D CB 1.287 42.093 40.800 0.009 0.000 1.221 256 D HN 0.126 nan 8.370 nan 0.000 0.589 257 I N 1.662 122.186 120.570 -0.077 0.000 2.447 257 I HA 0.280 4.450 4.170 -0.000 0.000 0.287 257 I C -0.529 175.443 176.117 -0.240 0.000 1.023 257 I CA -0.667 60.492 61.300 -0.234 0.000 1.083 257 I CB 1.951 39.730 38.000 -0.367 0.000 1.245 257 I HN 0.103 nan 8.210 nan 0.000 0.434 258 I N 6.192 126.613 120.570 -0.248 0.000 2.377 258 I HA 0.270 4.439 4.170 -0.000 0.000 0.293 258 I C -0.755 175.213 176.117 -0.247 0.000 0.987 258 I CA -0.678 60.558 61.300 -0.107 0.000 1.185 258 I CB 1.165 39.158 38.000 -0.012 0.000 1.341 258 I HN 0.416 nan 8.210 nan 0.000 0.455 259 Y N 4.239 124.511 120.300 -0.047 0.000 2.404 259 Y HA 0.476 5.026 4.550 -0.000 0.000 0.344 259 Y C 0.692 176.598 175.900 0.009 0.000 0.970 259 Y CA -0.632 57.405 58.100 -0.105 0.000 1.180 259 Y CB 1.370 39.639 38.460 -0.318 0.000 1.138 259 Y HN 0.638 nan 8.280 nan 0.000 0.510 260 A N 3.070 125.960 122.820 0.117 0.000 3.056 260 A HA 0.329 4.649 4.320 -0.000 0.000 0.328 260 A C 0.019 177.692 177.584 0.148 0.000 1.233 260 A CA -0.445 51.709 52.037 0.194 0.000 0.965 260 A CB -0.463 18.655 19.000 0.196 0.000 1.123 260 A HN 0.752 nan 8.150 nan 0.000 0.502 261 D N -0.189 120.245 120.400 0.058 0.000 2.594 261 D HA 0.209 4.849 4.640 -0.000 0.000 0.256 261 D C 0.888 177.173 176.300 -0.025 0.000 1.393 261 D CA 0.487 54.308 54.000 -0.298 0.000 0.797 261 D CB -0.430 40.423 40.800 0.088 0.000 1.110 261 D HN 0.989 nan 8.370 nan 0.000 0.495 262 G N 0.304 109.283 108.800 0.298 0.000 2.168 262 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.263 262 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.263 262 G C 1.268 176.288 174.900 0.200 0.000 0.977 262 G CA 0.679 46.015 45.100 0.394 0.000 0.659 262 G HN 1.467 nan 8.290 nan 0.000 0.533 263 G N -1.179 107.717 108.800 0.160 0.000 2.159 263 G HA2 0.095 4.055 3.960 -0.000 0.000 0.256 263 G HA3 0.095 4.055 3.960 -0.000 0.000 0.256 263 G C 1.621 176.489 174.900 -0.053 0.000 0.977 263 G CA 1.287 46.428 45.100 0.069 0.000 0.652 263 G HN 2.069 nan 8.290 nan 0.000 0.531 264 A N 0.510 123.276 122.820 -0.090 0.000 1.933 264 A HA 0.049 4.369 4.320 -0.000 0.000 0.218 264 A C 1.789 179.155 177.584 -0.363 0.000 1.175 264 A CA 2.315 54.127 52.037 -0.374 0.000 0.628 264 A CB -0.759 17.667 19.000 -0.957 0.000 0.814 264 A HN 1.653 nan 8.150 nan 0.000 0.444 265 H N -1.116 117.748 119.070 -0.342 0.000 2.546 265 H HA 0.028 4.584 4.556 -0.000 0.000 0.277 265 H C 1.509 176.652 175.328 -0.308 0.000 1.004 265 H CA 1.557 57.398 56.048 -0.344 0.000 1.231 265 H CB -0.439 29.112 29.762 -0.352 0.000 1.382 265 H HN 0.420 nan 8.280 nan 0.000 0.580 266 T N -2.670 111.464 114.554 -0.701 0.000 3.107 266 T HA 0.104 4.454 4.350 -0.000 0.000 0.249 266 T C 0.426 174.927 174.700 -0.332 0.000 1.096 266 T CA -0.480 61.266 62.100 -0.589 0.000 1.012 266 T CB 0.170 68.741 68.868 -0.496 0.000 0.977 266 T HN 0.242 nan 8.240 nan 0.000 0.527 267 Q N 0.352 119.978 119.800 -0.290 0.000 2.365 267 Q HA 0.488 4.828 4.340 -0.000 0.000 0.269 267 Q C 0.179 176.053 176.000 -0.210 0.000 1.061 267 Q CA -0.651 55.023 55.803 -0.216 0.000 0.816 267 Q CB 2.503 31.127 28.738 -0.191 0.000 1.325 267 Q HN 0.154 nan 8.270 nan 0.000 0.446 268 L N 1.893 123.018 121.223 -0.164 0.000 2.202 268 L HA 0.324 4.664 4.340 -0.000 0.000 0.205 268 L C 0.159 176.947 176.870 -0.136 0.000 1.083 268 L CA 1.424 56.176 54.840 -0.146 0.000 0.790 268 L CB 0.409 42.399 42.059 -0.115 0.000 0.942 268 L HN 0.632 nan 8.230 nan 0.000 0.452 269 L N 0.000 121.151 121.223 -0.120 0.000 2.949 269 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 269 L CA 0.000 54.779 54.840 -0.101 0.000 0.813 269 L CB 0.000 42.013 42.059 -0.076 0.000 0.961 269 L HN 0.000 nan 8.230 nan 0.000 0.502