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 2x22_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 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 0.000 174.723 174.700 0.039 0.000 1.109 2 T CA 0.000 62.120 62.100 0.034 0.000 1.349 2 T CB 0.000 68.895 68.868 0.045 0.000 0.612 3 G N 1.391 110.215 108.800 0.040 0.000 2.420 3 G HA2 0.525 4.480 3.960 -0.008 0.000 0.284 3 G HA3 0.525 4.480 3.960 -0.008 0.000 0.284 3 G C 1.158 176.100 174.900 0.069 0.000 1.177 3 G CA -0.760 44.366 45.100 0.043 0.000 0.841 3 G HN 0.819 nan 8.290 nan 0.000 0.527 4 L N 0.760 122.029 121.223 0.077 0.000 2.103 4 L HA -0.118 4.217 4.340 -0.008 0.000 0.215 4 L C 1.518 178.462 176.870 0.123 0.000 1.080 4 L CA 1.405 56.319 54.840 0.123 0.000 0.764 4 L CB 0.024 42.144 42.059 0.102 0.000 0.890 4 L HN 0.346 nan 8.230 nan 0.000 0.435 5 L N -0.764 120.506 121.223 0.078 0.000 3.066 5 L HA 0.252 4.587 4.340 -0.008 0.000 0.265 5 L C 0.228 177.122 176.870 0.039 0.000 1.232 5 L CA -0.128 54.747 54.840 0.059 0.000 1.031 5 L CB -0.304 41.782 42.059 0.046 0.000 1.379 5 L HN 0.025 nan 8.230 nan 0.000 0.563 6 D N 0.739 121.164 120.400 0.043 0.000 2.472 6 D HA 0.206 4.841 4.640 -0.008 0.000 0.248 6 D C 1.294 177.607 176.300 0.021 0.000 1.174 6 D CA 1.543 55.561 54.000 0.030 0.000 0.883 6 D CB 0.911 41.732 40.800 0.035 0.000 1.149 6 D HN 0.506 nan 8.370 nan 0.000 0.488 7 G N 3.497 112.305 108.800 0.013 0.000 2.199 7 G HA2 -0.274 3.681 3.960 -0.008 0.000 0.254 7 G HA3 -0.274 3.681 3.960 -0.008 0.000 0.254 7 G C 0.440 175.342 174.900 0.005 0.000 0.982 7 G CA 0.105 45.209 45.100 0.007 0.000 0.632 7 G HN 0.530 nan 8.290 nan 0.000 0.529 8 K N 0.493 120.897 120.400 0.007 0.000 2.185 8 K HA 0.505 4.820 4.320 -0.008 0.000 0.271 8 K C 0.354 176.955 176.600 0.001 0.000 1.013 8 K CA -0.365 55.925 56.287 0.005 0.000 0.943 8 K CB 0.772 33.279 32.500 0.011 0.000 0.998 8 K HN 0.197 nan 8.250 nan 0.000 0.468 9 R N 2.718 123.216 120.500 -0.002 0.000 2.265 9 R HA 0.426 4.761 4.340 -0.008 0.000 0.328 9 R C -0.492 175.804 176.300 -0.006 0.000 0.969 9 R CA -0.398 55.698 56.100 -0.006 0.000 0.832 9 R CB 0.701 30.996 30.300 -0.008 0.000 1.139 9 R HN 0.467 nan 8.270 nan 0.000 0.457 10 I N 4.255 124.821 120.570 -0.006 0.000 2.466 10 I HA 0.265 4.430 4.170 -0.008 0.000 0.289 10 I C -0.553 175.559 176.117 -0.008 0.000 1.026 10 I CA -0.935 60.363 61.300 -0.003 0.000 1.078 10 I CB 2.156 40.158 38.000 0.003 0.000 1.249 10 I HN 0.396 nan 8.210 nan 0.000 0.429 11 L N 7.863 129.082 121.223 -0.006 0.000 2.290 11 L HA 0.537 4.872 4.340 -0.008 0.000 0.284 11 L C -0.972 175.899 176.870 0.002 0.000 1.078 11 L CA -0.291 54.545 54.840 -0.007 0.000 0.815 11 L CB 1.003 43.055 42.059 -0.011 0.000 1.162 11 L HN 0.360 nan 8.230 nan 0.000 0.435 12 V N 4.847 124.759 119.914 -0.003 0.000 2.350 12 V HA 0.394 4.509 4.120 -0.008 0.000 0.285 12 V C 0.154 176.251 176.094 0.004 0.000 1.014 12 V CA -0.391 61.912 62.300 0.005 0.000 0.831 12 V CB 1.359 33.178 31.823 -0.008 0.000 1.000 12 V HN 0.920 nan 8.190 nan 0.000 0.433 13 S N 3.015 118.719 115.700 0.006 0.000 2.672 13 S HA 0.791 5.256 4.470 -0.008 0.000 0.276 13 S C 0.979 175.578 174.600 -0.002 0.000 1.207 13 S CA 0.276 58.470 58.200 -0.010 0.000 1.002 13 S CB 1.627 64.796 63.200 -0.051 0.000 0.998 13 S HN 2.131 nan 8.310 nan 0.000 0.542 14 G N 0.298 109.103 108.800 0.009 0.000 2.176 14 G HA2 -0.191 3.764 3.960 -0.008 0.000 0.232 14 G HA3 -0.191 3.764 3.960 -0.008 0.000 0.232 14 G C -0.059 174.886 174.900 0.076 0.000 0.986 14 G CA -0.130 44.988 45.100 0.031 0.000 0.643 14 G HN 0.807 nan 8.290 nan 0.000 0.522 15 I N 0.667 121.288 120.570 0.084 0.000 2.533 15 I HA 0.333 4.498 4.170 -0.008 0.000 0.284 15 I C 1.399 177.579 176.117 0.104 0.000 1.109 15 I CA -0.082 61.291 61.300 0.122 0.000 1.412 15 I CB 1.023 39.110 38.000 0.145 0.000 1.396 15 I HN 0.138 nan 8.210 nan 0.000 0.543 16 I N 4.478 125.105 120.570 0.096 0.000 4.398 16 I HA 0.077 4.242 4.170 -0.008 0.000 0.310 16 I C 0.787 176.922 176.117 0.031 0.000 1.232 16 I CA 0.769 62.109 61.300 0.067 0.000 1.312 16 I CB 0.694 38.740 38.000 0.077 0.000 1.347 16 I HN 0.682 nan 8.210 nan 0.000 0.454 17 T N -2.344 112.218 114.554 0.014 0.000 2.888 17 T HA 0.359 4.704 4.350 -0.008 0.000 0.288 17 T C 0.292 174.878 174.700 -0.189 0.000 1.063 17 T CA 0.138 62.200 62.100 -0.064 0.000 1.010 17 T CB 1.291 70.128 68.868 -0.051 0.000 1.214 17 T HN 0.166 nan 8.240 nan 0.000 0.533 18 D N -0.207 119.964 120.400 -0.381 0.000 2.363 18 D HA 0.001 4.636 4.640 -0.008 0.000 0.226 18 D C 1.718 177.722 176.300 -0.494 0.000 1.020 18 D CA 0.684 54.139 54.000 -0.907 0.000 0.892 18 D CB -0.188 40.039 40.800 -0.955 0.000 0.900 18 D HN 0.500 nan 8.370 nan 0.000 0.531 19 S N -1.300 114.308 115.700 -0.153 0.000 2.517 19 S HA 0.115 4.580 4.470 -0.008 0.000 0.214 19 S C 0.818 175.502 174.600 0.140 0.000 0.991 19 S CA -0.618 57.608 58.200 0.044 0.000 0.906 19 S CB -0.376 62.828 63.200 0.006 0.000 0.789 19 S HN 0.037 nan 8.310 nan 0.000 0.513 20 S N 1.975 117.742 115.700 0.112 0.000 2.563 20 S HA 0.186 4.651 4.470 -0.008 0.000 0.294 20 S C 1.329 176.094 174.600 0.273 0.000 1.279 20 S CA -0.180 58.119 58.200 0.165 0.000 1.069 20 S CB 0.088 63.381 63.200 0.156 0.000 0.828 20 S HN 0.439 nan 8.310 nan 0.000 0.497 21 I N 2.630 123.322 120.570 0.204 0.000 2.194 21 I HA -0.312 3.853 4.170 -0.008 0.000 0.246 21 I C 2.553 178.798 176.117 0.212 0.000 1.093 21 I CA 1.604 63.029 61.300 0.209 0.000 1.355 21 I CB -0.603 37.478 38.000 0.135 0.000 1.046 21 I HN 0.809 nan 8.210 nan 0.000 0.413 22 A N 0.541 123.459 122.820 0.163 0.000 1.948 22 A HA -0.295 4.020 4.320 -0.008 0.000 0.220 22 A C 2.252 179.897 177.584 0.102 0.000 1.177 22 A CA 1.753 53.861 52.037 0.118 0.000 0.636 22 A CB -1.084 17.972 19.000 0.093 0.000 0.815 22 A HN 0.499 nan 8.150 nan 0.000 0.449 23 F N 0.042 119.990 119.950 -0.004 0.000 2.134 23 F HA -0.213 4.309 4.527 -0.009 0.000 0.299 23 F C 2.524 178.208 175.800 -0.194 0.000 1.097 23 F CA 2.207 60.137 58.000 -0.117 0.000 1.264 23 F CB -0.176 38.711 39.000 -0.188 0.000 1.001 23 F HN 0.379 nan 8.300 nan 0.000 0.479 24 H N -0.032 119.165 119.070 0.211 0.000 2.395 24 H HA -0.046 4.505 4.556 -0.008 0.000 0.299 24 H C 2.493 177.832 175.328 0.017 0.000 1.070 24 H CA 1.833 57.950 56.048 0.115 0.000 1.356 24 H CB -0.412 29.431 29.762 0.134 0.000 1.401 24 H HN 0.336 nan 8.280 nan 0.000 0.524 25 I N 0.932 121.574 120.570 0.121 0.000 2.163 25 I HA -0.278 3.887 4.170 -0.008 0.000 0.243 25 I C 2.863 178.972 176.117 -0.014 0.000 1.085 25 I CA 1.111 62.447 61.300 0.059 0.000 1.347 25 I CB -0.330 37.709 38.000 0.065 0.000 1.044 25 I HN 0.157 nan 8.210 nan 0.000 0.408 26 A N 0.819 123.585 122.820 -0.089 0.000 1.877 26 A HA -0.255 4.060 4.320 -0.008 0.000 0.216 26 A C 2.470 179.938 177.584 -0.193 0.000 1.186 26 A CA 1.912 53.852 52.037 -0.161 0.000 0.620 26 A CB -0.696 18.152 19.000 -0.254 0.000 0.822 26 A HN 0.397 nan 8.150 nan 0.000 0.443 27 R N -0.290 120.049 120.500 -0.269 0.000 2.083 27 R HA -0.114 4.221 4.340 -0.008 0.000 0.237 27 R C 1.905 178.159 176.300 -0.076 0.000 1.137 27 R CA 2.055 58.032 56.100 -0.206 0.000 0.951 27 R CB -0.515 29.665 30.300 -0.200 0.000 0.851 27 R HN 0.283 nan 8.270 nan 0.000 0.434 28 V N 1.329 121.228 119.914 -0.025 0.000 2.358 28 V HA -0.192 3.923 4.120 -0.008 0.000 0.246 28 V C 2.600 178.695 176.094 0.001 0.000 1.047 28 V CA 1.815 64.120 62.300 0.009 0.000 1.035 28 V CB -0.780 31.067 31.823 0.040 0.000 0.658 28 V HN 0.575 nan 8.190 nan 0.000 0.452 29 A N -0.773 122.042 122.820 -0.008 0.000 1.883 29 A HA -0.313 4.002 4.320 -0.008 0.000 0.217 29 A C 2.195 179.770 177.584 -0.014 0.000 1.186 29 A CA 2.118 54.153 52.037 -0.004 0.000 0.624 29 A CB -0.516 18.479 19.000 -0.009 0.000 0.822 29 A HN 0.617 nan 8.150 nan 0.000 0.444 30 Q N -0.718 119.059 119.800 -0.038 0.000 2.084 30 Q HA -0.199 4.136 4.340 -0.008 0.000 0.202 30 Q C 1.950 177.937 176.000 -0.022 0.000 0.978 30 Q CA 1.600 57.381 55.803 -0.038 0.000 0.844 30 Q CB -0.193 28.506 28.738 -0.065 0.000 0.898 30 Q HN 0.792 nan 8.270 nan 0.000 0.426 31 E N 0.331 120.521 120.200 -0.018 0.000 2.204 31 E HA -0.168 4.177 4.350 -0.008 0.000 0.195 31 E C 1.345 177.948 176.600 0.005 0.000 0.990 31 E CA 0.662 57.060 56.400 -0.004 0.000 0.821 31 E CB 0.136 29.837 29.700 0.002 0.000 0.750 31 E HN 0.238 nan 8.360 nan 0.000 0.477 32 Q N -0.566 119.240 119.800 0.009 0.000 2.247 32 Q HA 0.119 4.454 4.340 -0.008 0.000 0.205 32 Q C 0.863 176.875 176.000 0.021 0.000 0.896 32 Q CA 0.571 56.386 55.803 0.021 0.000 0.950 32 Q CB 1.135 29.891 28.738 0.031 0.000 1.054 32 Q HN 0.419 nan 8.270 nan 0.000 0.482 33 G N 0.511 109.317 108.800 0.010 0.000 2.157 33 G HA2 -0.293 3.662 3.960 -0.008 0.000 0.248 33 G HA3 -0.293 3.662 3.960 -0.008 0.000 0.248 33 G C 0.383 175.287 174.900 0.006 0.000 0.979 33 G CA 0.122 45.228 45.100 0.009 0.000 0.650 33 G HN 0.585 nan 8.290 nan 0.000 0.529 34 A N -0.097 122.726 122.820 0.003 0.000 2.425 34 A HA 0.602 4.917 4.320 -0.008 0.000 0.249 34 A C 0.633 178.212 177.584 -0.009 0.000 1.084 34 A CA 0.451 52.488 52.037 0.000 0.000 0.781 34 A CB 0.493 19.493 19.000 0.000 0.000 1.019 34 A HN 0.552 nan 8.150 nan 0.000 0.490 35 Q N 1.910 121.705 119.800 -0.009 0.000 2.296 35 Q HA 0.477 4.812 4.340 -0.008 0.000 0.257 35 Q C -1.244 174.745 176.000 -0.018 0.000 0.942 35 Q CA -0.153 55.642 55.803 -0.014 0.000 0.939 35 Q CB 0.539 29.270 28.738 -0.011 0.000 1.198 35 Q HN 0.718 nan 8.270 nan 0.000 0.429 36 L N 3.170 124.378 121.223 -0.026 0.000 2.344 36 L HA 0.588 4.923 4.340 -0.008 0.000 0.272 36 L C -0.448 176.406 176.870 -0.026 0.000 1.035 36 L CA -1.019 53.804 54.840 -0.029 0.000 0.807 36 L CB 1.825 43.858 42.059 -0.045 0.000 1.237 36 L HN 0.346 nan 8.230 nan 0.000 0.442 37 V N 3.395 123.295 119.914 -0.023 0.000 2.540 37 V HA 0.439 4.554 4.120 -0.008 0.000 0.302 37 V C -0.021 176.060 176.094 -0.022 0.000 1.035 37 V CA -0.512 61.774 62.300 -0.022 0.000 0.873 37 V CB 2.020 33.831 31.823 -0.020 0.000 0.992 37 V HN 0.490 nan 8.190 nan 0.000 0.428 38 L N 4.155 125.365 121.223 -0.022 0.000 2.334 38 L HA 0.784 5.119 4.340 -0.008 0.000 0.275 38 L C 0.365 177.229 176.870 -0.009 0.000 1.036 38 L CA -0.343 54.487 54.840 -0.016 0.000 0.807 38 L CB 1.993 44.041 42.059 -0.018 0.000 1.231 38 L HN 0.790 nan 8.230 nan 0.000 0.438 39 T N -1.044 113.511 114.554 0.000 0.000 2.863 39 T HA 0.818 5.163 4.350 -0.008 0.000 0.285 39 T C -0.292 174.427 174.700 0.031 0.000 1.009 39 T CA -0.672 61.433 62.100 0.009 0.000 0.989 39 T CB 2.056 70.928 68.868 0.007 0.000 1.004 39 T HN 0.789 nan 8.240 nan 0.000 0.455 40 G N 1.184 110.012 108.800 0.047 0.000 2.619 40 G HA2 0.627 4.582 3.960 -0.008 0.000 0.296 40 G HA3 0.627 4.582 3.960 -0.008 0.000 0.296 40 G C -2.045 172.944 174.900 0.147 0.000 1.334 40 G CA -0.858 44.290 45.100 0.081 0.000 0.934 40 G HN 0.761 nan 8.290 nan 0.000 0.476 41 F N 1.532 121.477 119.950 -0.008 0.000 2.467 41 F HA 0.536 5.058 4.527 -0.008 0.000 0.336 41 F C 0.755 176.547 175.800 -0.013 0.000 1.123 41 F CA -0.536 57.459 58.000 -0.008 0.000 0.964 41 F CB 1.941 40.923 39.000 -0.029 0.000 1.136 41 F HN 0.771 nan 8.300 nan 0.000 0.447 42 D N 2.231 122.251 120.400 -0.634 0.000 3.821 42 D HA -0.264 4.371 4.640 -0.008 0.000 0.204 42 D C 0.281 176.374 176.300 -0.345 0.000 1.303 42 D CA 1.728 55.284 54.000 -0.741 0.000 2.340 42 D CB -0.491 39.506 40.800 -1.338 0.000 1.233 42 D HN 0.564 nan 8.370 nan 0.000 0.420 43 R N 1.054 121.397 120.500 -0.262 0.000 4.231 43 R HA 0.219 4.554 4.340 -0.008 0.000 0.250 43 R C 1.055 177.306 176.300 -0.081 0.000 1.600 43 R CA -0.259 55.757 56.100 -0.140 0.000 1.523 43 R CB -0.167 30.070 30.300 -0.105 0.000 1.422 43 R HN 0.408 nan 8.270 nan 0.000 0.759 44 L N 0.426 121.604 121.223 -0.076 0.000 2.141 44 L HA -0.115 4.220 4.340 -0.008 0.000 0.209 44 L C 2.073 178.925 176.870 -0.030 0.000 1.094 44 L CA 1.661 56.476 54.840 -0.042 0.000 0.763 44 L CB -0.397 41.638 42.059 -0.041 0.000 0.908 44 L HN 0.305 nan 8.230 nan 0.000 0.437 45 R N -0.447 120.032 120.500 -0.035 0.000 2.066 45 R HA -0.184 4.151 4.340 -0.008 0.000 0.232 45 R C 2.163 178.451 176.300 -0.019 0.000 1.131 45 R CA 0.943 57.028 56.100 -0.025 0.000 0.955 45 R CB -0.570 29.713 30.300 -0.028 0.000 0.851 45 R HN 0.151 nan 8.270 nan 0.000 0.432 46 L N 1.389 122.598 121.223 -0.024 0.000 2.017 46 L HA -0.130 4.205 4.340 -0.008 0.000 0.208 46 L C 2.014 178.883 176.870 -0.002 0.000 1.073 46 L CA 1.656 56.486 54.840 -0.018 0.000 0.745 46 L CB -0.299 41.745 42.059 -0.026 0.000 0.894 46 L HN 0.122 nan 8.230 nan 0.000 0.432 47 I N -1.015 119.556 120.570 0.003 0.000 2.226 47 I HA -0.288 3.877 4.170 -0.008 0.000 0.245 47 I C 2.589 178.726 176.117 0.034 0.000 1.100 47 I CA 1.058 62.375 61.300 0.028 0.000 1.374 47 I CB -0.511 37.505 38.000 0.028 0.000 1.057 47 I HN 0.393 nan 8.210 nan 0.000 0.413 48 Q N 0.574 120.382 119.800 0.014 0.000 2.077 48 Q HA -0.269 4.066 4.340 -0.008 0.000 0.206 48 Q C 2.381 178.393 176.000 0.020 0.000 0.989 48 Q CA 1.792 57.602 55.803 0.012 0.000 0.853 48 Q CB -0.280 28.457 28.738 -0.001 0.000 0.907 48 Q HN 0.460 nan 8.270 nan 0.000 0.418 49 R N 0.133 120.642 120.500 0.015 0.000 2.070 49 R HA -0.109 4.226 4.340 -0.008 0.000 0.233 49 R C 2.404 178.725 176.300 0.036 0.000 1.137 49 R CA 1.170 57.280 56.100 0.016 0.000 0.945 49 R CB -0.275 30.026 30.300 0.003 0.000 0.845 49 R HN 0.205 nan 8.270 nan 0.000 0.430 50 I N 0.482 121.080 120.570 0.046 0.000 2.163 50 I HA -0.290 3.875 4.170 -0.008 0.000 0.243 50 I C 2.277 178.520 176.117 0.210 0.000 1.085 50 I CA 2.014 63.361 61.300 0.079 0.000 1.347 50 I CB -0.396 37.639 38.000 0.059 0.000 1.044 50 I HN 0.405 nan 8.210 nan 0.000 0.408 51 T N -3.207 111.452 114.554 0.174 0.000 3.118 51 T HA -0.055 4.290 4.350 -0.008 0.000 0.260 51 T C 1.315 176.053 174.700 0.064 0.000 1.139 51 T CA 0.554 62.737 62.100 0.139 0.000 1.085 51 T CB -0.330 68.568 68.868 0.050 0.000 0.934 51 T HN 0.178 nan 8.240 nan 0.000 0.518 52 D N 1.902 122.339 120.400 0.061 0.000 2.263 52 D HA -0.002 4.633 4.640 -0.008 0.000 0.208 52 D C 2.003 178.332 176.300 0.047 0.000 0.971 52 D CA 0.644 54.666 54.000 0.036 0.000 0.867 52 D CB -0.140 40.675 40.800 0.025 0.000 0.929 52 D HN 0.482 nan 8.370 nan 0.000 0.492 53 R N -0.229 120.328 120.500 0.095 0.000 2.320 53 R HA 0.189 4.524 4.340 -0.008 0.000 0.211 53 R C 0.548 176.921 176.300 0.122 0.000 0.931 53 R CA -0.170 56.001 56.100 0.118 0.000 1.071 53 R CB 0.290 30.682 30.300 0.153 0.000 1.025 53 R HN 0.139 nan 8.270 nan 0.000 0.495 54 L N 0.922 122.159 121.223 0.025 0.000 2.453 54 L HA 0.117 4.452 4.340 -0.008 0.000 0.261 54 L C -1.212 175.622 176.870 -0.060 0.000 1.179 54 L CA -1.715 53.054 54.840 -0.118 0.000 0.813 54 L CB 0.509 42.425 42.059 -0.239 0.000 1.110 54 L HN -0.181 nan 8.230 nan 0.000 0.466 55 P HA -0.135 nan 4.420 nan 0.000 0.217 55 P C -0.529 176.751 177.300 -0.033 0.000 1.148 55 P CA 1.074 64.150 63.100 -0.038 0.000 0.828 55 P CB 0.237 31.911 31.700 -0.043 0.000 0.783 56 A N -1.759 121.032 122.820 -0.048 0.000 2.515 56 A HA 0.531 4.846 4.320 -0.008 0.000 0.298 56 A C -0.842 176.718 177.584 -0.040 0.000 1.059 56 A CA -0.775 51.240 52.037 -0.036 0.000 0.698 56 A CB 1.301 20.280 19.000 -0.034 0.000 1.289 56 A HN -0.275 nan 8.150 nan 0.000 0.404 57 K N 0.779 121.163 120.400 -0.028 0.000 2.298 57 K HA 0.635 4.950 4.320 -0.008 0.000 0.280 57 K C -0.106 176.477 176.600 -0.029 0.000 1.032 57 K CA 0.198 56.470 56.287 -0.025 0.000 0.958 57 K CB 0.963 33.454 32.500 -0.016 0.000 0.978 57 K HN 0.993 nan 8.250 nan 0.000 0.472 58 A N 4.040 126.842 122.820 -0.031 0.000 2.475 58 A HA 0.624 4.939 4.320 -0.008 0.000 0.301 58 A C -2.576 174.993 177.584 -0.025 0.000 1.059 58 A CA -1.576 50.442 52.037 -0.031 0.000 0.710 58 A CB 1.228 20.202 19.000 -0.043 0.000 1.288 58 A HN 0.497 nan 8.150 nan 0.000 0.408 59 P HA 0.287 nan 4.420 nan 0.000 0.271 59 P C -0.928 176.360 177.300 -0.021 0.000 1.218 59 P CA -0.079 63.008 63.100 -0.020 0.000 0.780 59 P CB 0.959 32.647 31.700 -0.020 0.000 0.901 60 L N 3.605 124.817 121.223 -0.019 0.000 2.356 60 L HA 0.477 4.812 4.340 -0.008 0.000 0.277 60 L C -0.809 176.047 176.870 -0.024 0.000 0.996 60 L CA -0.950 53.880 54.840 -0.018 0.000 0.822 60 L CB 1.120 43.172 42.059 -0.012 0.000 1.256 60 L HN 0.305 nan 8.230 nan 0.000 0.413 61 L N 3.479 124.686 121.223 -0.026 0.000 2.333 61 L HA 0.500 4.835 4.340 -0.008 0.000 0.269 61 L C -0.162 176.680 176.870 -0.047 0.000 1.010 61 L CA -0.694 54.120 54.840 -0.043 0.000 0.818 61 L CB 2.295 44.329 42.059 -0.043 0.000 1.306 61 L HN 0.580 nan 8.230 nan 0.000 0.430 62 E N 2.201 122.348 120.200 -0.089 0.000 2.289 62 E HA 0.410 4.755 4.350 -0.008 0.000 0.278 62 E C -1.500 175.025 176.600 -0.125 0.000 1.032 62 E CA -0.585 55.754 56.400 -0.102 0.000 0.854 62 E CB 1.332 30.929 29.700 -0.171 0.000 1.046 62 E HN 0.362 nan 8.360 nan 0.000 0.409 63 L N 5.211 126.465 121.223 0.051 0.000 2.555 63 L HA 0.294 4.629 4.340 -0.008 0.000 0.264 63 L C -1.725 175.332 176.870 0.312 0.000 0.972 63 L CA -0.538 54.401 54.840 0.166 0.000 0.876 63 L CB 1.693 43.796 42.059 0.074 0.000 1.216 63 L HN 0.450 nan 8.230 nan 0.000 0.415 64 D N 3.294 124.029 120.400 0.559 0.000 2.359 64 D HA 0.191 4.826 4.640 -0.008 0.000 0.230 64 D C 1.219 177.475 176.300 -0.073 0.000 1.118 64 D CA -0.100 53.988 54.000 0.146 0.000 0.844 64 D CB 1.629 42.542 40.800 0.189 0.000 1.059 64 D HN 0.425 nan 8.370 nan 0.000 0.493 65 V N 1.865 121.667 119.914 -0.187 0.000 3.241 65 V HA -0.115 4.000 4.120 -0.008 0.000 0.269 65 V C 1.336 177.316 176.094 -0.190 0.000 1.151 65 V CA 1.132 63.362 62.300 -0.116 0.000 1.158 65 V CB -0.735 31.046 31.823 -0.071 0.000 0.764 65 V HN 0.523 nan 8.190 nan 0.000 0.508 66 Q N 0.925 120.518 119.800 -0.345 0.000 2.360 66 Q HA 0.169 4.504 4.340 -0.008 0.000 0.202 66 Q C 0.531 176.433 176.000 -0.162 0.000 0.915 66 Q CA 0.158 55.738 55.803 -0.372 0.000 0.943 66 Q CB 0.097 28.559 28.738 -0.460 0.000 1.064 66 Q HN 0.824 nan 8.270 nan 0.000 0.511 67 N N 0.753 119.337 118.700 -0.194 0.000 2.485 67 N HA 0.025 4.760 4.740 -0.008 0.000 0.243 67 N C 0.272 175.726 175.510 -0.093 0.000 0.987 67 N CA -0.048 52.858 53.050 -0.240 0.000 0.940 67 N CB 0.887 38.964 38.487 -0.684 0.000 1.122 67 N HN -0.131 nan 8.380 nan 0.000 0.509 68 E N 1.937 122.123 120.200 -0.023 0.000 2.204 68 E HA -0.152 4.193 4.350 -0.008 0.000 0.194 68 E C 0.808 177.436 176.600 0.048 0.000 0.989 68 E CA 1.188 57.609 56.400 0.036 0.000 0.824 68 E CB 0.220 29.945 29.700 0.042 0.000 0.756 68 E HN 0.679 nan 8.360 nan 0.000 0.477 69 E N -0.811 119.412 120.200 0.040 0.000 2.072 69 E HA -0.170 4.175 4.350 -0.008 0.000 0.191 69 E C 1.792 178.498 176.600 0.177 0.000 0.985 69 E CA 0.914 57.368 56.400 0.090 0.000 0.801 69 E CB -0.149 29.606 29.700 0.091 0.000 0.750 69 E HN 0.375 nan 8.360 nan 0.000 0.452 70 H N 0.256 119.339 119.070 0.022 0.000 2.387 70 H HA -0.101 4.450 4.556 -0.008 0.000 0.299 70 H C 1.899 177.237 175.328 0.017 0.000 1.099 70 H CA 0.817 56.877 56.048 0.020 0.000 1.315 70 H CB -0.147 29.629 29.762 0.024 0.000 1.380 70 H HN 0.057 nan 8.280 nan 0.000 0.513 71 L N 0.123 121.440 121.223 0.156 0.000 2.109 71 L HA 0.054 4.389 4.340 -0.008 0.000 0.207 71 L C 2.469 179.375 176.870 0.062 0.000 1.086 71 L CA 1.540 56.435 54.840 0.091 0.000 0.760 71 L CB -1.323 40.787 42.059 0.085 0.000 0.910 71 L HN 0.243 nan 8.230 nan 0.000 0.437 72 A N -0.994 121.864 122.820 0.064 0.000 1.969 72 A HA -0.151 4.164 4.320 -0.008 0.000 0.218 72 A C 2.330 179.935 177.584 0.035 0.000 1.169 72 A CA 1.763 53.827 52.037 0.045 0.000 0.635 72 A CB -0.535 18.492 19.000 0.045 0.000 0.810 72 A HN 0.538 nan 8.150 nan 0.000 0.445 73 S N -1.305 114.420 115.700 0.042 0.000 2.535 73 S HA 0.121 4.586 4.470 -0.008 0.000 0.214 73 S C 1.557 176.162 174.600 0.008 0.000 0.980 73 S CA 0.531 58.745 58.200 0.023 0.000 0.907 73 S CB -0.230 62.983 63.200 0.023 0.000 0.790 73 S HN 0.305 nan 8.310 nan 0.000 0.510 74 L N 2.471 123.702 121.223 0.013 0.000 2.017 74 L HA 0.128 4.463 4.340 -0.008 0.000 0.208 74 L C 2.656 179.519 176.870 -0.012 0.000 1.073 74 L CA 1.963 56.803 54.840 -0.001 0.000 0.745 74 L CB -1.216 40.848 42.059 0.008 0.000 0.894 74 L HN 0.358 nan 8.230 nan 0.000 0.432 75 A N -0.658 122.154 122.820 -0.012 0.000 1.908 75 A HA -0.103 4.212 4.320 -0.008 0.000 0.218 75 A C 2.328 179.903 177.584 -0.015 0.000 1.181 75 A CA 1.687 53.712 52.037 -0.019 0.000 0.627 75 A CB -1.591 17.396 19.000 -0.022 0.000 0.818 75 A HN 0.544 nan 8.150 nan 0.000 0.445 76 G N -0.800 107.995 108.800 -0.009 0.000 2.402 76 G HA2 -0.182 3.773 3.960 -0.008 0.000 0.216 76 G HA3 -0.182 3.773 3.960 -0.008 0.000 0.216 76 G C 1.761 176.654 174.900 -0.012 0.000 1.162 76 G CA 0.773 45.868 45.100 -0.008 0.000 0.777 76 G HN 0.558 nan 8.290 nan 0.000 0.539 77 R N -0.200 120.291 120.500 -0.015 0.000 2.081 77 R HA -0.015 4.320 4.340 -0.008 0.000 0.235 77 R C 2.631 178.918 176.300 -0.022 0.000 1.131 77 R CA 1.111 57.198 56.100 -0.022 0.000 0.960 77 R CB -0.532 29.749 30.300 -0.032 0.000 0.856 77 R HN 0.293 nan 8.270 nan 0.000 0.436 78 V N 0.610 120.511 119.914 -0.021 0.000 2.358 78 V HA -0.232 3.883 4.120 -0.008 0.000 0.246 78 V C 2.156 178.239 176.094 -0.018 0.000 1.047 78 V CA 2.134 64.421 62.300 -0.021 0.000 1.035 78 V CB -0.552 31.258 31.823 -0.023 0.000 0.658 78 V HN 0.403 nan 8.190 nan 0.000 0.452 79 T N -0.486 114.059 114.554 -0.016 0.000 2.684 79 T HA -0.277 4.068 4.350 -0.008 0.000 0.267 79 T C 1.856 176.549 174.700 -0.011 0.000 1.036 79 T CA 1.942 64.035 62.100 -0.012 0.000 1.148 79 T CB -0.250 68.612 68.868 -0.010 0.000 0.863 79 T HN 0.631 nan 8.240 nan 0.000 0.436 80 E N 0.889 121.082 120.200 -0.012 0.000 2.065 80 E HA -0.218 4.127 4.350 -0.008 0.000 0.201 80 E C 2.360 178.952 176.600 -0.013 0.000 1.016 80 E CA 1.329 57.722 56.400 -0.012 0.000 0.818 80 E CB -0.285 29.407 29.700 -0.013 0.000 0.749 80 E HN 0.484 nan 8.360 nan 0.000 0.453 81 A N 1.004 123.815 122.820 -0.015 0.000 1.933 81 A HA -0.149 4.166 4.320 -0.008 0.000 0.218 81 A C 2.212 179.788 177.584 -0.014 0.000 1.175 81 A CA 1.668 53.695 52.037 -0.016 0.000 0.628 81 A CB -0.745 18.244 19.000 -0.019 0.000 0.814 81 A HN 0.575 nan 8.150 nan 0.000 0.444 82 I N -4.691 115.871 120.570 -0.013 0.000 3.783 82 I HA 0.486 4.651 4.170 -0.008 0.000 0.310 82 I C 0.843 176.954 176.117 -0.009 0.000 1.274 82 I CA 0.413 61.706 61.300 -0.012 0.000 1.294 82 I CB -0.265 37.727 38.000 -0.012 0.000 1.051 82 I HN 0.425 nan 8.210 nan 0.000 0.435 83 G N 2.103 110.898 108.800 -0.009 0.000 3.209 83 G HA2 0.132 4.087 3.960 -0.008 0.000 0.686 83 G HA3 0.132 4.087 3.960 -0.008 0.000 0.686 83 G C -0.147 174.750 174.900 -0.006 0.000 1.065 83 G CA -0.519 44.577 45.100 -0.007 0.000 0.812 83 G HN 0.782 nan 8.290 nan 0.000 0.573 84 A N 1.096 123.913 122.820 -0.005 0.000 2.531 84 A HA 0.701 5.016 4.320 -0.008 0.000 0.236 84 A C 2.092 179.674 177.584 -0.002 0.000 1.062 84 A CA 2.423 54.458 52.037 -0.003 0.000 0.760 84 A CB 0.191 19.190 19.000 -0.002 0.000 0.995 84 A HN 3.005 nan 8.150 nan 0.000 0.501 85 G N 1.945 110.744 108.800 -0.001 0.000 2.336 85 G HA2 -0.240 3.715 3.960 -0.008 0.000 0.233 85 G HA3 -0.240 3.715 3.960 -0.008 0.000 0.233 85 G C 0.341 175.241 174.900 -0.000 0.000 1.053 85 G CA 0.245 45.346 45.100 0.000 0.000 0.625 85 G HN 0.853 nan 8.290 nan 0.000 0.511 86 N N 1.360 120.058 118.700 -0.003 0.000 2.530 86 N HA 0.564 5.299 4.740 -0.008 0.000 0.277 86 N C 0.079 175.586 175.510 -0.005 0.000 1.168 86 N CA 0.332 53.380 53.050 -0.004 0.000 0.979 86 N CB 1.079 39.562 38.487 -0.005 0.000 1.141 86 N HN 0.508 nan 8.380 nan 0.000 0.459 87 K N 0.768 121.165 120.400 -0.005 0.000 2.400 87 K HA 0.497 4.812 4.320 -0.008 0.000 0.246 87 K C -0.434 176.159 176.600 -0.012 0.000 0.995 87 K CA -0.765 55.516 56.287 -0.009 0.000 0.840 87 K CB 1.847 34.345 32.500 -0.004 0.000 1.293 87 K HN 0.255 nan 8.250 nan 0.000 0.445 88 L N 1.847 123.059 121.223 -0.019 0.000 2.397 88 L HA 0.103 4.438 4.340 -0.008 0.000 0.271 88 L C 0.711 177.571 176.870 -0.016 0.000 1.148 88 L CA 0.021 54.849 54.840 -0.020 0.000 0.825 88 L CB 0.573 42.614 42.059 -0.029 0.000 1.117 88 L HN 0.672 nan 8.230 nan 0.000 0.456 89 D N 1.669 122.063 120.400 -0.010 0.000 2.366 89 D HA 0.137 4.772 4.640 -0.008 0.000 0.205 89 D C 0.653 176.952 176.300 -0.003 0.000 1.022 89 D CA 0.414 54.410 54.000 -0.006 0.000 0.868 89 D CB 1.126 41.924 40.800 -0.003 0.000 0.953 89 D HN 0.664 nan 8.370 nan 0.000 0.514 90 G N 0.175 108.973 108.800 -0.003 0.000 2.733 90 G HA2 0.487 4.442 3.960 -0.008 0.000 0.297 90 G HA3 0.487 4.442 3.960 -0.008 0.000 0.297 90 G C -1.490 173.411 174.900 0.002 0.000 1.422 90 G CA -0.335 44.769 45.100 0.006 0.000 0.942 90 G HN -0.066 nan 8.290 nan 0.000 0.510 91 V N 1.153 121.073 119.914 0.010 0.000 2.577 91 V HA 0.533 4.648 4.120 -0.008 0.000 0.303 91 V C -0.477 175.653 176.094 0.059 0.000 1.042 91 V CA -0.706 61.602 62.300 0.014 0.000 0.872 91 V CB 1.875 33.685 31.823 -0.022 0.000 0.998 91 V HN 0.632 nan 8.190 nan 0.000 0.423 92 V N 4.365 124.321 119.914 0.070 0.000 2.357 92 V HA 0.365 4.480 4.120 -0.008 0.000 0.284 92 V C -0.090 176.092 176.094 0.147 0.000 1.018 92 V CA -0.617 61.752 62.300 0.114 0.000 0.841 92 V CB 1.276 33.148 31.823 0.081 0.000 0.991 92 V HN 0.865 nan 8.190 nan 0.000 0.437 93 H N 3.923 123.073 119.070 0.134 0.000 2.761 93 H HA 0.335 4.885 4.556 -0.008 0.000 0.284 93 H C -0.157 175.258 175.328 0.145 0.000 1.105 93 H CA 0.136 56.282 56.048 0.162 0.000 1.352 93 H CB 1.370 31.326 29.762 0.324 0.000 1.423 93 H HN 0.610 nan 8.280 nan 0.000 0.464 94 S N 6.982 122.677 115.700 -0.009 0.000 2.272 94 S HA 0.356 4.821 4.470 -0.008 0.000 0.207 94 S C -0.498 174.086 174.600 -0.027 0.000 1.336 94 S CA -0.551 57.679 58.200 0.050 0.000 1.259 94 S CB -0.649 62.595 63.200 0.073 0.000 1.130 94 S HN 0.580 nan 8.310 nan 0.000 0.444 95 I N 1.733 122.226 120.570 -0.129 0.000 2.436 95 I HA 0.673 4.838 4.170 -0.008 0.000 0.289 95 I C 0.289 176.447 176.117 0.068 0.000 1.010 95 I CA -0.649 60.570 61.300 -0.136 0.000 1.098 95 I CB 2.138 39.883 38.000 -0.426 0.000 1.266 95 I HN 0.474 nan 8.210 nan 0.000 0.434 96 G N 5.434 114.295 108.800 0.103 0.000 2.746 96 G HA2 0.708 4.663 3.960 -0.008 0.000 0.297 96 G HA3 0.708 4.663 3.960 -0.008 0.000 0.297 96 G C -2.069 172.959 174.900 0.215 0.000 1.426 96 G CA -0.391 44.801 45.100 0.155 0.000 0.989 96 G HN 0.361 nan 8.290 nan 0.000 0.520 97 F N 1.642 121.601 119.950 0.015 0.000 2.650 97 F HA 0.809 5.331 4.527 -0.008 0.000 0.310 97 F C -1.439 174.358 175.800 -0.006 0.000 1.112 97 F CA -1.122 56.878 58.000 -0.001 0.000 0.986 97 F CB 2.569 41.548 39.000 -0.036 0.000 1.285 97 F HN 0.620 nan 8.300 nan 0.000 0.440 98 M N 7.675 126.724 119.600 -0.918 0.000 2.284 98 M HA 0.518 4.993 4.480 -0.008 0.000 0.281 98 M C -2.916 172.824 176.300 -0.933 0.000 1.083 98 M CA -2.030 52.839 55.300 -0.718 0.000 0.965 98 M CB 1.933 34.350 32.600 -0.306 0.000 1.717 98 M HN 0.238 nan 8.290 nan 0.000 0.479 99 P HA 0.110 nan 4.420 nan 0.000 0.265 99 P C -0.143 177.013 177.300 -0.241 0.000 1.187 99 P CA 0.190 63.049 63.100 -0.402 0.000 0.766 99 P CB 0.468 32.074 31.700 -0.157 0.000 0.820 100 Q N 0.617 120.327 119.800 -0.151 0.000 2.234 100 Q HA -0.176 4.159 4.340 -0.008 0.000 0.206 100 Q C 1.853 177.829 176.000 -0.039 0.000 0.980 100 Q CA 1.600 57.356 55.803 -0.078 0.000 0.869 100 Q CB -0.466 28.251 28.738 -0.035 0.000 0.912 100 Q HN 0.524 nan 8.270 nan 0.000 0.436 101 T N -0.592 113.935 114.554 -0.045 0.000 2.822 101 T HA -0.140 4.205 4.350 -0.008 0.000 0.270 101 T C 1.317 176.013 174.700 -0.005 0.000 1.064 101 T CA 1.345 63.429 62.100 -0.026 0.000 1.131 101 T CB -0.214 68.624 68.868 -0.050 0.000 0.858 101 T HN 0.521 nan 8.240 nan 0.000 0.483 102 G N 0.077 108.865 108.800 -0.020 0.000 3.284 102 G HA2 0.354 4.309 3.960 -0.008 0.000 0.236 102 G HA3 0.354 4.309 3.960 -0.008 0.000 0.236 102 G C 0.159 175.148 174.900 0.150 0.000 1.158 102 G CA -0.245 44.919 45.100 0.106 0.000 0.774 102 G HN 0.286 nan 8.290 nan 0.000 0.545 103 M N -0.877 118.766 119.600 0.071 0.000 2.691 103 M HA 0.630 5.105 4.480 -0.008 0.000 0.293 103 M C 0.987 177.328 176.300 0.069 0.000 1.259 103 M CA -0.146 55.189 55.300 0.058 0.000 0.827 103 M CB 0.790 33.391 32.600 0.002 0.000 1.753 103 M HN 0.378 nan 8.290 nan 0.000 0.465 104 G N 1.583 110.426 108.800 0.072 0.000 2.583 104 G HA2 -0.285 3.670 3.960 -0.008 0.000 0.292 104 G HA3 -0.285 3.670 3.960 -0.008 0.000 0.292 104 G C 0.511 175.448 174.900 0.062 0.000 1.203 104 G CA 0.616 45.752 45.100 0.061 0.000 0.987 104 G HN 1.019 nan 8.290 nan 0.000 0.554 105 I N -0.560 120.039 120.570 0.050 0.000 3.728 105 I HA 0.295 4.460 4.170 -0.008 0.000 0.307 105 I C 0.547 176.696 176.117 0.054 0.000 1.276 105 I CA 0.073 61.401 61.300 0.046 0.000 1.285 105 I CB -0.267 37.755 38.000 0.036 0.000 1.038 105 I HN 0.227 nan 8.210 nan 0.000 0.445 106 N N 4.213 122.950 118.700 0.060 0.000 2.454 106 N HA 0.163 4.898 4.740 -0.008 0.000 0.260 106 N C -2.305 173.264 175.510 0.098 0.000 1.218 106 N CA -0.813 52.279 53.050 0.070 0.000 0.904 106 N CB 0.035 38.558 38.487 0.060 0.000 1.065 106 N HN 0.129 nan 8.380 nan 0.000 0.462 107 P HA 0.013 nan 4.420 nan 0.000 0.267 107 P C 0.742 178.152 177.300 0.184 0.000 1.209 107 P CA -0.272 62.903 63.100 0.125 0.000 0.763 107 P CB 0.285 32.065 31.700 0.134 0.000 0.816 108 F N 3.526 123.464 119.950 -0.021 0.000 2.115 108 F HA -0.263 4.260 4.527 -0.007 0.000 0.300 108 F C 1.506 177.483 175.800 0.294 0.000 1.092 108 F CA 1.806 59.816 58.000 0.017 0.000 1.245 108 F CB -0.406 38.399 39.000 -0.325 0.000 0.995 108 F HN 0.180 nan 8.300 nan 0.000 0.481 109 F N 0.334 120.459 119.950 0.291 0.000 2.604 109 F HA -0.059 4.463 4.527 -0.008 0.000 0.298 109 F C 1.910 177.768 175.800 0.096 0.000 1.131 109 F CA 0.813 58.929 58.000 0.192 0.000 1.457 109 F CB -0.915 38.199 39.000 0.190 0.000 1.095 109 F HN -0.012 nan 8.300 nan 0.000 0.574 110 D N -0.176 120.376 120.400 0.252 0.000 2.339 110 D HA 0.151 4.786 4.640 -0.008 0.000 0.217 110 D C 0.897 177.220 176.300 0.039 0.000 1.050 110 D CA 0.209 54.288 54.000 0.132 0.000 0.856 110 D CB -0.105 40.763 40.800 0.114 0.000 0.922 110 D HN 0.037 nan 8.370 nan 0.000 0.518 111 A N 2.149 124.964 122.820 -0.008 0.000 2.396 111 A HA 0.419 4.734 4.320 -0.008 0.000 0.279 111 A C -2.179 175.253 177.584 -0.253 0.000 1.165 111 A CA -0.942 50.987 52.037 -0.180 0.000 0.824 111 A CB 0.096 18.879 19.000 -0.362 0.000 1.100 111 A HN -0.074 nan 8.150 nan 0.000 0.516 112 P HA 0.120 nan 4.420 nan 0.000 0.274 112 P C 0.356 177.532 177.300 -0.205 0.000 1.231 112 P CA -0.290 62.726 63.100 -0.140 0.000 0.790 112 P CB 0.401 32.050 31.700 -0.085 0.000 0.951 113 Y N 2.252 122.403 120.300 -0.249 0.000 2.274 113 Y HA -0.200 4.345 4.550 -0.009 0.000 0.290 113 Y C 2.336 178.116 175.900 -0.199 0.000 1.145 113 Y CA 2.031 59.969 58.100 -0.271 0.000 1.203 113 Y CB -1.015 37.327 38.460 -0.197 0.000 0.984 113 Y HN 0.435 nan 8.280 nan 0.000 0.533 114 A N 0.067 122.742 122.820 -0.243 0.000 1.917 114 A HA -0.239 4.076 4.320 -0.008 0.000 0.219 114 A C 1.975 179.394 177.584 -0.275 0.000 1.182 114 A CA 2.215 54.105 52.037 -0.245 0.000 0.633 114 A CB -0.800 18.135 19.000 -0.109 0.000 0.819 114 A HN 0.510 nan 8.150 nan 0.000 0.448 115 D N -0.466 119.782 120.400 -0.254 0.000 2.085 115 D HA -0.074 4.561 4.640 -0.008 0.000 0.199 115 D C 2.156 178.281 176.300 -0.292 0.000 0.981 115 D CA 1.449 55.322 54.000 -0.212 0.000 0.834 115 D CB -0.678 40.008 40.800 -0.189 0.000 0.992 115 D HN 0.173 nan 8.370 nan 0.000 0.457 116 V N 0.846 120.480 119.914 -0.467 0.000 2.282 116 V HA -0.264 3.851 4.120 -0.008 0.000 0.249 116 V C 2.593 178.443 176.094 -0.407 0.000 1.057 116 V CA 2.079 64.079 62.300 -0.499 0.000 1.032 116 V CB -0.694 30.655 31.823 -0.791 0.000 0.645 116 V HN 0.197 nan 8.190 nan 0.000 0.447 117 S N -0.756 114.526 115.700 -0.696 0.000 2.368 117 S HA -0.286 4.179 4.470 -0.008 0.000 0.225 117 S C 2.143 176.628 174.600 -0.193 0.000 1.030 117 S CA 2.189 60.047 58.200 -0.570 0.000 0.999 117 S CB -0.307 62.376 63.200 -0.860 0.000 0.844 117 S HN 0.636 nan 8.310 nan 0.000 0.459 118 K N 0.120 120.439 120.400 -0.135 0.000 2.063 118 K HA -0.073 4.242 4.320 -0.008 0.000 0.208 118 K C 2.143 178.824 176.600 0.136 0.000 1.048 118 K CA 1.496 57.804 56.287 0.035 0.000 0.928 118 K CB -0.872 31.675 32.500 0.078 0.000 0.713 118 K HN 0.440 nan 8.250 nan 0.000 0.442 119 G N 1.367 110.221 108.800 0.089 0.000 2.421 119 G HA2 -0.221 3.734 3.960 -0.008 0.000 0.216 119 G HA3 -0.221 3.734 3.960 -0.008 0.000 0.216 119 G C 1.519 176.491 174.900 0.119 0.000 1.171 119 G CA 0.968 46.132 45.100 0.106 0.000 0.775 119 G HN 0.279 nan 8.290 nan 0.000 0.543 120 I N -0.241 120.379 120.570 0.084 0.000 2.226 120 I HA -0.187 3.978 4.170 -0.008 0.000 0.245 120 I C 2.446 178.688 176.117 0.209 0.000 1.100 120 I CA 1.440 62.819 61.300 0.132 0.000 1.374 120 I CB -0.471 37.594 38.000 0.108 0.000 1.057 120 I HN 0.325 nan 8.210 nan 0.000 0.413 121 H N 1.134 120.235 119.070 0.050 0.000 2.289 121 H HA -0.195 4.356 4.556 -0.008 0.000 0.296 121 H C 2.414 177.827 175.328 0.142 0.000 1.091 121 H CA 1.925 58.012 56.048 0.064 0.000 1.274 121 H CB 0.159 29.896 29.762 -0.042 0.000 1.364 121 H HN 0.212 nan 8.280 nan 0.000 0.490 122 I N -0.324 120.361 120.570 0.191 0.000 2.406 122 I HA -0.178 3.987 4.170 -0.008 0.000 0.249 122 I C 2.311 178.551 176.117 0.205 0.000 1.122 122 I CA 0.872 62.219 61.300 0.079 0.000 1.431 122 I CB 0.020 38.015 38.000 -0.009 0.000 1.087 122 I HN 0.219 nan 8.210 nan 0.000 0.424 123 S N 0.027 115.858 115.700 0.219 0.000 2.446 123 S HA 0.158 4.623 4.470 -0.008 0.000 0.225 123 S C 1.720 176.450 174.600 0.217 0.000 1.016 123 S CA 0.954 59.288 58.200 0.223 0.000 0.943 123 S CB 0.335 63.629 63.200 0.158 0.000 0.786 123 S HN 0.512 nan 8.310 nan 0.000 0.508 124 A N -0.353 122.594 122.820 0.211 0.000 1.989 124 A HA 0.337 4.652 4.320 -0.008 0.000 0.201 124 A C 1.606 179.307 177.584 0.196 0.000 1.720 124 A CA -0.015 52.121 52.037 0.164 0.000 0.956 124 A CB -1.052 18.035 19.000 0.146 0.000 1.094 124 A HN 0.356 nan 8.150 nan 0.000 0.561 125 Y N 2.464 122.844 120.300 0.134 0.000 2.151 125 Y HA -0.294 4.251 4.550 -0.009 0.000 0.284 125 Y C 2.781 178.773 175.900 0.153 0.000 1.166 125 Y CA 2.626 60.799 58.100 0.122 0.000 1.163 125 Y CB -0.087 38.424 38.460 0.086 0.000 0.974 125 Y HN 0.409 nan 8.280 nan 0.000 0.511 126 S N -1.171 114.722 115.700 0.323 0.000 2.474 126 S HA -0.266 4.199 4.470 -0.008 0.000 0.235 126 S C 1.877 176.552 174.600 0.126 0.000 0.997 126 S CA 0.967 59.321 58.200 0.256 0.000 0.949 126 S CB -1.199 62.205 63.200 0.339 0.000 0.766 126 S HN 0.649 nan 8.310 nan 0.000 0.517 127 Y N 2.460 122.643 120.300 -0.195 0.000 2.181 127 Y HA -0.010 4.535 4.550 -0.008 0.000 0.288 127 Y C 2.614 178.386 175.900 -0.214 0.000 1.146 127 Y CA 1.043 58.879 58.100 -0.440 0.000 1.164 127 Y CB -0.905 37.248 38.460 -0.511 0.000 0.982 127 Y HN 0.370 nan 8.280 nan 0.000 0.515 128 A N -0.642 122.066 122.820 -0.187 0.000 1.897 128 A HA -0.149 4.166 4.320 -0.008 0.000 0.215 128 A C 2.420 179.831 177.584 -0.289 0.000 1.181 128 A CA 1.942 53.822 52.037 -0.263 0.000 0.620 128 A CB -1.232 17.595 19.000 -0.289 0.000 0.821 128 A HN 0.552 nan 8.150 nan 0.000 0.443 129 S N -0.288 115.224 115.700 -0.313 0.000 2.383 129 S HA -0.136 4.329 4.470 -0.008 0.000 0.227 129 S C 2.031 176.578 174.600 -0.088 0.000 1.026 129 S CA 1.523 59.627 58.200 -0.159 0.000 0.981 129 S CB -0.586 62.599 63.200 -0.025 0.000 0.818 129 S HN 0.472 nan 8.310 nan 0.000 0.472 130 M N 1.738 121.291 119.600 -0.078 0.000 2.080 130 M HA -0.075 4.400 4.480 -0.008 0.000 0.260 130 M C 2.799 179.006 176.300 -0.156 0.000 1.068 130 M CA 1.770 57.028 55.300 -0.071 0.000 1.109 130 M CB -0.986 31.618 32.600 0.007 0.000 1.342 130 M HN 0.571 nan 8.290 nan 0.000 0.405 131 A N 0.275 122.938 122.820 -0.263 0.000 1.902 131 A HA -0.213 4.102 4.320 -0.008 0.000 0.217 131 A C 2.160 179.622 177.584 -0.203 0.000 1.181 131 A CA 2.000 53.875 52.037 -0.271 0.000 0.623 131 A CB -0.720 18.075 19.000 -0.341 0.000 0.818 131 A HN 0.483 nan 8.150 nan 0.000 0.443 132 K N -0.245 120.061 120.400 -0.158 0.000 2.044 132 K HA -0.159 4.156 4.320 -0.008 0.000 0.210 132 K C 2.086 178.626 176.600 -0.100 0.000 1.049 132 K CA 1.469 57.691 56.287 -0.108 0.000 0.927 132 K CB -0.335 32.120 32.500 -0.074 0.000 0.713 132 K HN 0.376 nan 8.250 nan 0.000 0.443 133 A N 0.575 123.343 122.820 -0.087 0.000 1.929 133 A HA -0.021 4.294 4.320 -0.008 0.000 0.216 133 A C 1.956 179.486 177.584 -0.090 0.000 1.176 133 A CA 1.076 53.075 52.037 -0.062 0.000 0.628 133 A CB -0.169 18.811 19.000 -0.033 0.000 0.816 133 A HN 0.335 nan 8.150 nan 0.000 0.444 134 L N -1.368 119.778 121.223 -0.128 0.000 2.575 134 L HA 0.115 4.450 4.340 -0.008 0.000 0.228 134 L C 2.017 178.761 176.870 -0.209 0.000 1.075 134 L CA -0.222 54.537 54.840 -0.134 0.000 0.867 134 L CB -0.141 41.852 42.059 -0.109 0.000 1.097 134 L HN 0.185 nan 8.230 nan 0.000 0.485 135 L N 1.333 122.364 121.223 -0.319 0.000 2.021 135 L HA -0.156 4.179 4.340 -0.008 0.000 0.215 135 L C -0.238 176.243 176.870 -0.647 0.000 1.074 135 L CA 2.402 56.883 54.840 -0.599 0.000 0.760 135 L CB -1.887 39.639 42.059 -0.890 0.000 0.889 135 L HN 0.108 nan 8.230 nan 0.000 0.433 136 P HA -0.113 nan 4.420 nan 0.000 0.221 136 P C 1.173 178.437 177.300 -0.061 0.000 1.145 136 P CA 1.295 64.316 63.100 -0.131 0.000 0.795 136 P CB -0.101 31.581 31.700 -0.030 0.000 0.775 137 I N -6.577 113.936 120.570 -0.095 0.000 3.736 137 I HA 0.345 4.510 4.170 -0.008 0.000 0.338 137 I C 0.088 176.171 176.117 -0.056 0.000 1.558 137 I CA -0.204 61.066 61.300 -0.050 0.000 1.147 137 I CB -0.416 37.561 38.000 -0.039 0.000 1.275 137 I HN -0.261 nan 8.210 nan 0.000 0.454 138 M N 1.291 120.846 119.600 -0.076 0.000 2.436 138 M HA 0.398 4.873 4.480 -0.008 0.000 0.331 138 M C -0.484 175.816 176.300 -0.000 0.000 1.135 138 M CA -0.303 54.966 55.300 -0.052 0.000 0.987 138 M CB 1.832 34.377 32.600 -0.092 0.000 1.687 138 M HN 0.192 nan 8.290 nan 0.000 0.445 139 N N 2.531 121.233 118.700 0.004 0.000 2.525 139 N HA 0.265 5.000 4.740 -0.008 0.000 0.271 139 N C -2.539 172.989 175.510 0.030 0.000 1.194 139 N CA -1.083 51.978 53.050 0.019 0.000 0.964 139 N CB 0.399 38.889 38.487 0.006 0.000 1.126 139 N HN 0.287 nan 8.380 nan 0.000 0.452 140 P HA 0.022 nan 4.420 nan 0.000 0.267 140 P C 0.814 178.121 177.300 0.012 0.000 1.200 140 P CA 0.603 63.724 63.100 0.035 0.000 0.772 140 P CB 0.499 32.214 31.700 0.024 0.000 0.855 141 G N 0.904 109.709 108.800 0.009 0.000 2.234 141 G HA2 -0.191 3.764 3.960 -0.008 0.000 0.260 141 G HA3 -0.191 3.764 3.960 -0.008 0.000 0.260 141 G C 0.701 175.598 174.900 -0.004 0.000 0.987 141 G CA 0.006 45.101 45.100 -0.009 0.000 0.625 141 G HN 0.904 nan 8.290 nan 0.000 0.532 142 G N -0.522 108.282 108.800 0.007 0.000 2.684 142 G HA2 0.522 4.477 3.960 -0.008 0.000 0.255 142 G HA3 0.522 4.477 3.960 -0.008 0.000 0.255 142 G C 0.088 174.995 174.900 0.012 0.000 1.219 142 G CA 0.993 46.096 45.100 0.005 0.000 0.901 142 G HN 1.401 nan 8.290 nan 0.000 0.548 143 S N -0.933 114.774 115.700 0.012 0.000 2.668 143 S HA 0.488 4.953 4.470 -0.008 0.000 0.277 143 S C -0.689 173.929 174.600 0.030 0.000 1.170 143 S CA -0.706 57.511 58.200 0.028 0.000 0.994 143 S CB 0.534 63.756 63.200 0.037 0.000 1.051 143 S HN 0.450 nan 8.310 nan 0.000 0.484 144 I N 4.452 125.046 120.570 0.040 0.000 2.336 144 I HA 0.528 4.693 4.170 -0.008 0.000 0.292 144 I C -0.694 175.514 176.117 0.152 0.000 0.991 144 I CA -0.786 60.546 61.300 0.053 0.000 1.227 144 I CB 1.823 39.804 38.000 -0.031 0.000 1.366 144 I HN 0.304 nan 8.210 nan 0.000 0.466 145 V N 5.153 125.178 119.914 0.184 0.000 2.531 145 V HA 0.690 4.805 4.120 -0.008 0.000 0.301 145 V C 0.389 176.661 176.094 0.297 0.000 1.034 145 V CA -0.510 61.911 62.300 0.202 0.000 0.865 145 V CB 1.576 33.474 31.823 0.125 0.000 0.995 145 V HN 0.892 nan 8.190 nan 0.000 0.424 146 G N 4.133 113.066 108.800 0.223 0.000 2.489 146 G HA2 0.713 4.668 3.960 -0.008 0.000 0.327 146 G HA3 0.713 4.668 3.960 -0.008 0.000 0.327 146 G C -0.812 174.112 174.900 0.040 0.000 1.189 146 G CA -0.856 44.325 45.100 0.134 0.000 0.962 146 G HN 0.395 nan 8.290 nan 0.000 0.486 147 M N 1.439 121.097 119.600 0.097 0.000 2.238 147 M HA 0.420 4.895 4.480 -0.008 0.000 0.350 147 M C -1.085 175.252 176.300 0.063 0.000 1.138 147 M CA -0.955 54.394 55.300 0.081 0.000 1.040 147 M CB 1.325 34.000 32.600 0.125 0.000 1.639 147 M HN 0.541 nan 8.290 nan 0.000 0.451 148 D N 1.670 122.095 120.400 0.040 0.000 2.477 148 D HA 0.604 5.239 4.640 -0.008 0.000 0.234 148 D C -1.952 174.446 176.300 0.164 0.000 1.048 148 D CA -0.312 53.721 54.000 0.055 0.000 0.959 148 D CB 2.043 42.798 40.800 -0.074 0.000 1.408 148 D HN 0.458 nan 8.370 nan 0.000 0.496 149 F N 1.548 121.520 119.950 0.037 0.000 2.539 149 F HA 0.213 4.735 4.527 -0.008 0.000 0.328 149 F C -0.522 175.305 175.800 0.046 0.000 1.148 149 F CA -1.028 56.964 58.000 -0.013 0.000 0.940 149 F CB 1.274 40.200 39.000 -0.123 0.000 1.194 149 F HN 0.156 nan 8.300 nan 0.000 0.438 150 D N 8.396 128.549 120.400 -0.412 0.000 2.660 150 D HA -0.023 4.612 4.640 -0.008 0.000 0.253 150 D C -1.913 174.302 176.300 -0.143 0.000 1.256 150 D CA -0.787 53.095 54.000 -0.197 0.000 0.914 150 D CB 0.918 41.639 40.800 -0.132 0.000 1.137 150 D HN 0.260 nan 8.370 nan 0.000 0.542 151 P HA 0.056 nan 4.420 nan 0.000 0.269 151 P C 0.682 178.012 177.300 0.050 0.000 1.478 151 P CA -0.118 63.040 63.100 0.096 0.000 1.045 151 P CB 0.084 31.878 31.700 0.157 0.000 1.512 152 S N -0.406 115.306 115.700 0.021 0.000 2.442 152 S HA -0.041 4.424 4.470 -0.008 0.000 0.236 152 S C 0.994 175.589 174.600 -0.007 0.000 1.007 152 S CA 0.388 58.596 58.200 0.013 0.000 0.965 152 S CB -0.517 62.690 63.200 0.011 0.000 0.773 152 S HN 0.156 nan 8.310 nan 0.000 0.504 153 R N 0.244 120.734 120.500 -0.015 0.000 2.750 153 R HA 0.748 5.083 4.340 -0.008 0.000 0.281 153 R C -0.403 175.889 176.300 -0.014 0.000 0.972 153 R CA -0.294 55.789 56.100 -0.028 0.000 0.912 153 R CB 1.823 32.096 30.300 -0.045 0.000 1.187 153 R HN 0.255 nan 8.270 nan 0.000 0.464 154 A N 3.025 125.820 122.820 -0.042 0.000 2.296 154 A HA 0.699 5.014 4.320 -0.008 0.000 0.264 154 A C 0.011 177.581 177.584 -0.023 0.000 1.097 154 A CA -0.221 51.782 52.037 -0.057 0.000 0.811 154 A CB 0.434 19.344 19.000 -0.149 0.000 1.072 154 A HN 0.827 nan 8.150 nan 0.000 0.495 155 M N -1.397 118.200 119.600 -0.006 0.000 2.790 155 M HA 0.542 5.017 4.480 -0.008 0.000 0.272 155 M C -3.118 173.204 176.300 0.037 0.000 1.168 155 M CA -1.613 53.710 55.300 0.039 0.000 0.829 155 M CB 0.894 33.566 32.600 0.120 0.000 1.675 155 M HN 0.279 nan 8.290 nan 0.000 0.505 156 P HA 0.402 nan 4.420 nan 0.000 0.266 156 P C 0.418 177.772 177.300 0.090 0.000 1.195 156 P CA 1.312 64.438 63.100 0.043 0.000 0.768 156 P CB 0.921 32.646 31.700 0.041 0.000 0.838 157 A N 1.672 124.543 122.820 0.085 0.000 3.261 157 A HA -0.356 3.959 4.320 -0.008 0.000 0.240 157 A C 1.660 179.351 177.584 0.178 0.000 0.644 157 A CA 1.672 53.776 52.037 0.112 0.000 1.228 157 A CB -2.863 16.193 19.000 0.092 0.000 1.281 157 A HN 0.536 nan 8.150 nan 0.000 0.685 158 Y N 1.783 122.110 120.300 0.045 0.000 2.352 158 Y HA -0.045 4.500 4.550 -0.008 0.000 0.292 158 Y C 1.383 177.335 175.900 0.087 0.000 1.136 158 Y CA 1.381 59.518 58.100 0.061 0.000 1.227 158 Y CB -0.465 38.062 38.460 0.113 0.000 0.991 158 Y HN 0.753 nan 8.280 nan 0.000 0.545 159 N N -1.986 116.786 118.700 0.120 0.000 1.111 159 N HA -0.431 4.304 4.740 -0.008 0.000 0.131 159 N C 0.929 176.471 175.510 0.054 0.000 0.608 159 N CA 1.682 54.796 53.050 0.108 0.000 0.899 159 N CB -1.585 37.041 38.487 0.232 0.000 1.303 159 N HN 0.364 nan 8.380 nan 0.000 0.543 160 W N 0.210 121.589 121.300 0.131 0.000 2.465 160 W HA 0.017 4.673 4.660 -0.007 0.000 0.268 160 W C 2.621 179.081 176.519 -0.100 0.000 1.242 160 W CA 0.531 57.895 57.345 0.032 0.000 1.248 160 W CB -0.256 29.150 29.460 -0.090 0.000 1.118 160 W HN 0.403 nan 8.180 nan 0.000 0.587 161 M N 0.415 119.944 119.600 -0.118 0.000 2.159 161 M HA -0.159 4.316 4.480 -0.008 0.000 0.263 161 M C 1.920 177.971 176.300 -0.415 0.000 1.063 161 M CA 2.026 57.083 55.300 -0.405 0.000 1.110 161 M CB -1.130 30.950 32.600 -0.866 0.000 1.374 161 M HN -0.156 nan 8.290 nan 0.000 0.411 162 T N -0.707 113.626 114.554 -0.368 0.000 2.720 162 T HA -0.128 4.217 4.350 -0.008 0.000 0.268 162 T C 1.889 176.641 174.700 0.085 0.000 1.037 162 T CA 1.730 63.867 62.100 0.062 0.000 1.144 162 T CB -0.745 68.231 68.868 0.181 0.000 0.864 162 T HN 0.257 nan 8.240 nan 0.000 0.444 163 V N 1.601 121.560 119.914 0.074 0.000 2.358 163 V HA -0.118 3.997 4.120 -0.008 0.000 0.246 163 V C 2.922 179.112 176.094 0.159 0.000 1.047 163 V CA 1.579 63.961 62.300 0.137 0.000 1.035 163 V CB -1.174 30.790 31.823 0.235 0.000 0.658 163 V HN 0.560 nan 8.190 nan 0.000 0.452 164 A N -0.477 122.430 122.820 0.145 0.000 1.930 164 A HA -0.142 4.173 4.320 -0.008 0.000 0.217 164 A C 2.255 179.906 177.584 0.111 0.000 1.175 164 A CA 1.299 53.414 52.037 0.130 0.000 0.627 164 A CB -0.319 18.742 19.000 0.103 0.000 0.815 164 A HN 0.389 nan 8.150 nan 0.000 0.443 165 K N 0.444 120.911 120.400 0.111 0.000 2.097 165 K HA -0.014 4.301 4.320 -0.008 0.000 0.205 165 K C 2.219 178.879 176.600 0.099 0.000 1.050 165 K CA 1.347 57.711 56.287 0.129 0.000 0.938 165 K CB -0.672 31.968 32.500 0.233 0.000 0.718 165 K HN 0.450 nan 8.250 nan 0.000 0.442 166 S N 1.398 117.162 115.700 0.106 0.000 2.359 166 S HA -0.156 4.309 4.470 -0.008 0.000 0.224 166 S C 2.151 176.803 174.600 0.087 0.000 1.035 166 S CA 1.342 59.596 58.200 0.089 0.000 1.018 166 S CB -0.281 62.973 63.200 0.089 0.000 0.876 166 S HN 0.450 nan 8.310 nan 0.000 0.448 167 A N 1.581 124.463 122.820 0.103 0.000 1.883 167 A HA -0.100 4.215 4.320 -0.008 0.000 0.217 167 A C 2.153 179.785 177.584 0.082 0.000 1.186 167 A CA 1.669 53.769 52.037 0.105 0.000 0.624 167 A CB -0.869 18.208 19.000 0.128 0.000 0.822 167 A HN 0.426 nan 8.150 nan 0.000 0.444 168 L N 0.232 121.489 121.223 0.058 0.000 2.042 168 L HA -0.193 4.142 4.340 -0.008 0.000 0.210 168 L C 2.143 178.978 176.870 -0.057 0.000 1.076 168 L CA 2.550 57.383 54.840 -0.012 0.000 0.749 168 L CB -0.682 41.352 42.059 -0.042 0.000 0.893 168 L HN 0.545 nan 8.230 nan 0.000 0.432 169 E N -1.254 118.934 120.200 -0.020 0.000 2.110 169 E HA -0.198 4.147 4.350 -0.008 0.000 0.193 169 E C 2.244 178.861 176.600 0.029 0.000 0.988 169 E CA 1.213 57.598 56.400 -0.025 0.000 0.804 169 E CB -0.164 29.536 29.700 0.000 0.000 0.745 169 E HN 0.528 nan 8.360 nan 0.000 0.458 170 S N 0.113 115.862 115.700 0.080 0.000 2.371 170 S HA -0.102 4.363 4.470 -0.008 0.000 0.224 170 S C 2.132 176.879 174.600 0.245 0.000 1.029 170 S CA 0.573 58.871 58.200 0.162 0.000 0.978 170 S CB -0.019 63.280 63.200 0.165 0.000 0.833 170 S HN 0.048 nan 8.310 nan 0.000 0.466 171 V N 2.738 122.751 119.914 0.166 0.000 2.287 171 V HA -0.205 3.910 4.120 -0.008 0.000 0.248 171 V C 2.391 178.620 176.094 0.225 0.000 1.053 171 V CA 2.204 64.616 62.300 0.187 0.000 1.027 171 V CB -1.095 30.801 31.823 0.121 0.000 0.646 171 V HN 0.590 nan 8.190 nan 0.000 0.447 172 N N 0.526 119.288 118.700 0.104 0.000 2.094 172 N HA -0.228 4.507 4.740 -0.008 0.000 0.191 172 N C 1.931 177.515 175.510 0.123 0.000 1.023 172 N CA 1.860 54.966 53.050 0.094 0.000 0.857 172 N CB -0.235 38.182 38.487 -0.116 0.000 1.013 172 N HN 0.441 nan 8.380 nan 0.000 0.426 173 R N -1.413 119.135 120.500 0.080 0.000 2.115 173 R HA -0.045 4.290 4.340 -0.008 0.000 0.230 173 R C 1.845 178.086 176.300 -0.098 0.000 1.111 173 R CA 1.204 57.290 56.100 -0.023 0.000 0.976 173 R CB -0.374 29.876 30.300 -0.084 0.000 0.870 173 R HN 0.305 nan 8.270 nan 0.000 0.445 174 F N -0.053 119.926 119.950 0.048 0.000 2.234 174 F HA -0.109 4.413 4.527 -0.009 0.000 0.296 174 F C 2.352 178.180 175.800 0.046 0.000 1.089 174 F CA 0.733 58.758 58.000 0.043 0.000 1.343 174 F CB -0.316 38.706 39.000 0.037 0.000 1.040 174 F HN -0.251 nan 8.300 nan 0.000 0.498 175 V N 0.060 120.113 119.914 0.231 0.000 2.332 175 V HA -0.344 3.771 4.120 -0.008 0.000 0.248 175 V C 2.588 178.744 176.094 0.103 0.000 1.055 175 V CA 1.826 64.211 62.300 0.142 0.000 1.038 175 V CB -1.291 30.625 31.823 0.155 0.000 0.651 175 V HN 0.363 nan 8.190 nan 0.000 0.450 176 A N -0.090 122.786 122.820 0.093 0.000 1.940 176 A HA -0.261 4.054 4.320 -0.008 0.000 0.219 176 A C 2.353 179.960 177.584 0.039 0.000 1.176 176 A CA 1.978 54.049 52.037 0.056 0.000 0.631 176 A CB -0.497 18.520 19.000 0.029 0.000 0.814 176 A HN 0.548 nan 8.150 nan 0.000 0.446 177 R N -0.592 119.920 120.500 0.020 0.000 2.081 177 R HA -0.108 4.227 4.340 -0.008 0.000 0.235 177 R C 2.046 178.382 176.300 0.059 0.000 1.131 177 R CA 1.408 57.516 56.100 0.014 0.000 0.960 177 R CB -0.250 30.044 30.300 -0.010 0.000 0.856 177 R HN 0.487 nan 8.270 nan 0.000 0.436 178 E N 0.619 120.877 120.200 0.096 0.000 2.046 178 E HA -0.079 4.266 4.350 -0.008 0.000 0.190 178 E C 2.036 178.759 176.600 0.204 0.000 0.982 178 E CA 1.259 57.740 56.400 0.136 0.000 0.800 178 E CB -0.318 29.463 29.700 0.135 0.000 0.756 178 E HN 0.317 nan 8.360 nan 0.000 0.449 179 A N 1.295 124.210 122.820 0.157 0.000 1.933 179 A HA -0.077 4.238 4.320 -0.008 0.000 0.218 179 A C 2.480 180.179 177.584 0.192 0.000 1.175 179 A CA 1.842 53.987 52.037 0.180 0.000 0.628 179 A CB -1.134 17.908 19.000 0.069 0.000 0.814 179 A HN 0.329 nan 8.150 nan 0.000 0.444 180 G N 0.028 108.893 108.800 0.107 0.000 2.475 180 G HA2 -0.276 3.679 3.960 -0.008 0.000 0.220 180 G HA3 -0.276 3.679 3.960 -0.008 0.000 0.220 180 G C 1.582 176.503 174.900 0.034 0.000 1.125 180 G CA 1.168 46.304 45.100 0.061 0.000 0.755 180 G HN 0.630 nan 8.290 nan 0.000 0.565 181 K N -0.674 119.731 120.400 0.010 0.000 2.209 181 K HA -0.070 4.245 4.320 -0.008 0.000 0.204 181 K C 1.642 178.087 176.600 -0.258 0.000 1.048 181 K CA 0.940 57.146 56.287 -0.136 0.000 0.940 181 K CB -0.186 32.187 32.500 -0.212 0.000 0.729 181 K HN 0.508 nan 8.250 nan 0.000 0.451 182 Y N -0.085 120.211 120.300 -0.006 0.000 2.466 182 Y HA 0.163 4.708 4.550 -0.008 0.000 0.272 182 Y C 1.369 177.263 175.900 -0.010 0.000 1.169 182 Y CA 0.197 58.291 58.100 -0.009 0.000 1.285 182 Y CB 0.478 38.931 38.460 -0.011 0.000 1.078 182 Y HN 0.180 nan 8.280 nan 0.000 0.523 183 G N 0.662 109.516 108.800 0.090 0.000 2.198 183 G HA2 -0.262 3.693 3.960 -0.008 0.000 0.260 183 G HA3 -0.262 3.693 3.960 -0.008 0.000 0.260 183 G C -0.265 174.675 174.900 0.067 0.000 1.025 183 G CA 0.337 45.471 45.100 0.056 0.000 0.769 183 G HN 0.161 nan 8.290 nan 0.000 0.507 184 V N 0.056 120.029 119.914 0.097 0.000 2.547 184 V HA 0.595 4.710 4.120 -0.008 0.000 0.299 184 V C 0.880 177.006 176.094 0.053 0.000 1.040 184 V CA -0.898 61.441 62.300 0.066 0.000 0.913 184 V CB 1.683 33.540 31.823 0.056 0.000 0.992 184 V HN 0.405 nan 8.190 nan 0.000 0.449 185 R N 1.749 122.272 120.500 0.039 0.000 2.457 185 R HA 0.642 4.977 4.340 -0.008 0.000 0.284 185 R C -0.339 175.995 176.300 0.056 0.000 1.024 185 R CA -0.205 55.921 56.100 0.044 0.000 1.025 185 R CB 1.515 31.838 30.300 0.039 0.000 1.063 185 R HN 0.688 nan 8.270 nan 0.000 0.493 186 S N 1.948 117.694 115.700 0.075 0.000 2.672 186 S HA 0.464 4.929 4.470 -0.008 0.000 0.291 186 S C -1.286 173.385 174.600 0.119 0.000 1.145 186 S CA -0.800 57.478 58.200 0.131 0.000 1.013 186 S CB 0.548 63.844 63.200 0.161 0.000 1.017 186 S HN 0.619 nan 8.310 nan 0.000 0.487 187 N N 3.012 121.785 118.700 0.121 0.000 2.610 187 N HA 0.527 5.262 4.740 -0.008 0.000 0.264 187 N C -1.605 173.901 175.510 -0.007 0.000 1.348 187 N CA -0.601 52.473 53.050 0.039 0.000 0.819 187 N CB 1.705 40.209 38.487 0.029 0.000 1.521 187 N HN 0.496 nan 8.380 nan 0.000 0.497 188 L N 0.794 121.962 121.223 -0.092 0.000 2.334 188 L HA 0.609 4.944 4.340 -0.008 0.000 0.273 188 L C -0.299 176.494 176.870 -0.128 0.000 1.013 188 L CA -1.096 53.661 54.840 -0.138 0.000 0.816 188 L CB 2.024 43.956 42.059 -0.213 0.000 1.278 188 L HN 0.103 nan 8.230 nan 0.000 0.431 189 V N 1.995 121.857 119.914 -0.087 0.000 2.347 189 V HA 0.403 4.518 4.120 -0.008 0.000 0.280 189 V C 0.404 176.427 176.094 -0.119 0.000 1.021 189 V CA -0.563 61.682 62.300 -0.092 0.000 0.847 189 V CB 1.393 33.215 31.823 -0.001 0.000 0.990 189 V HN 0.834 nan 8.190 nan 0.000 0.444 190 A N 4.970 127.629 122.820 -0.267 0.000 2.437 190 A HA 0.746 5.061 4.320 -0.008 0.000 0.303 190 A C 0.568 178.105 177.584 -0.079 0.000 1.324 190 A CA 0.012 51.902 52.037 -0.244 0.000 0.983 190 A CB 0.008 18.665 19.000 -0.571 0.000 1.142 190 A HN 1.127 nan 8.150 nan 0.000 0.541 191 A N 2.625 125.469 122.820 0.040 0.000 2.293 191 A HA 0.735 5.050 4.320 -0.008 0.000 0.302 191 A C 0.867 178.470 177.584 0.031 0.000 1.119 191 A CA 0.087 52.182 52.037 0.096 0.000 0.823 191 A CB 0.434 19.527 19.000 0.155 0.000 1.097 191 A HN 1.371 nan 8.150 nan 0.000 0.491 192 G N 0.512 109.165 108.800 -0.244 0.000 2.651 192 G HA2 0.498 4.453 3.960 -0.008 0.000 0.260 192 G HA3 0.498 4.453 3.960 -0.008 0.000 0.260 192 G C -2.527 172.170 174.900 -0.338 0.000 1.216 192 G CA -1.151 43.397 45.100 -0.920 0.000 0.913 192 G HN 0.576 nan 8.290 nan 0.000 0.535 193 P HA 0.235 nan 4.420 nan 0.000 0.271 193 P C -0.630 176.729 177.300 0.097 0.000 1.220 193 P CA 0.048 62.984 63.100 -0.274 0.000 0.768 193 P CB 1.174 32.641 31.700 -0.388 0.000 0.848 194 I N 3.370 123.942 120.570 0.004 0.000 2.509 194 I HA 0.308 4.473 4.170 -0.008 0.000 0.293 194 I C 1.163 177.252 176.117 -0.047 0.000 1.020 194 I CA -0.899 60.398 61.300 -0.004 0.000 1.088 194 I CB 1.973 39.974 38.000 0.001 0.000 1.267 194 I HN 0.306 nan 8.210 nan 0.000 0.430 195 R N 2.983 123.449 120.500 -0.057 0.000 4.556 195 R HA 0.166 4.501 4.340 -0.008 0.000 0.197 195 R C 0.033 176.310 176.300 -0.038 0.000 1.791 195 R CA 0.048 56.120 56.100 -0.048 0.000 1.526 195 R CB -0.110 30.161 30.300 -0.049 0.000 1.410 195 R HN 0.609 nan 8.270 nan 0.000 0.826 196 T N 0.465 115.003 114.554 -0.027 0.000 2.828 196 T HA 0.121 4.466 4.350 -0.008 0.000 0.290 196 T C 1.707 176.404 174.700 -0.004 0.000 1.019 196 T CA -0.404 61.694 62.100 -0.002 0.000 1.031 196 T CB 0.819 69.694 68.868 0.011 0.000 1.001 196 T HN 0.400 nan 8.240 nan 0.000 0.531 197 L N 1.710 122.936 121.223 0.004 0.000 2.275 197 L HA -0.028 4.307 4.340 -0.008 0.000 0.215 197 L C 2.700 179.577 176.870 0.013 0.000 1.119 197 L CA 1.014 55.857 54.840 0.004 0.000 0.790 197 L CB -0.522 41.539 42.059 0.003 0.000 0.919 197 L HN 0.768 nan 8.230 nan 0.000 0.443 198 A N 0.142 122.975 122.820 0.022 0.000 1.873 198 A HA -0.264 4.051 4.320 -0.008 0.000 0.215 198 A C 2.254 179.841 177.584 0.005 0.000 1.186 198 A CA 1.894 53.947 52.037 0.027 0.000 0.616 198 A CB -0.451 18.575 19.000 0.044 0.000 0.823 198 A HN 0.405 nan 8.150 nan 0.000 0.442 199 M N 0.322 119.913 119.600 -0.015 0.000 2.065 199 M HA -0.125 4.350 4.480 -0.008 0.000 0.259 199 M C 2.028 178.312 176.300 -0.027 0.000 1.069 199 M CA 2.832 58.106 55.300 -0.043 0.000 1.110 199 M CB -0.615 31.942 32.600 -0.072 0.000 1.328 199 M HN 0.222 nan 8.290 nan 0.000 0.405 200 S N 0.508 116.197 115.700 -0.018 0.000 2.335 200 S HA 0.123 4.588 4.470 -0.008 0.000 0.217 200 S C 2.057 176.655 174.600 -0.003 0.000 1.032 200 S CA 1.212 59.405 58.200 -0.012 0.000 0.985 200 S CB -0.842 62.351 63.200 -0.011 0.000 0.896 200 S HN 0.698 nan 8.310 nan 0.000 0.445 201 A N 1.019 123.840 122.820 0.002 0.000 1.861 201 A HA 0.206 4.521 4.320 -0.008 0.000 0.212 201 A C 2.105 179.696 177.584 0.012 0.000 1.199 201 A CA 0.668 52.709 52.037 0.007 0.000 0.613 201 A CB -0.676 18.330 19.000 0.009 0.000 0.846 201 A HN 0.395 nan 8.150 nan 0.000 0.446 202 I N -0.559 120.020 120.570 0.016 0.000 2.133 202 I HA -0.176 3.989 4.170 -0.008 0.000 0.238 202 I C 2.374 178.493 176.117 0.002 0.000 1.074 202 I CA 1.195 62.504 61.300 0.014 0.000 1.342 202 I CB -0.241 37.774 38.000 0.025 0.000 1.053 202 I HN 0.147 nan 8.210 nan 0.000 0.404 203 V N 0.656 120.572 119.914 0.003 0.000 2.302 203 V HA -0.110 4.005 4.120 -0.008 0.000 0.243 203 V C 2.553 178.654 176.094 0.010 0.000 1.036 203 V CA 1.980 64.285 62.300 0.008 0.000 1.020 203 V CB -1.362 30.471 31.823 0.016 0.000 0.657 203 V HN 0.557 nan 8.190 nan 0.000 0.453 204 G N 0.284 109.087 108.800 0.004 0.000 2.485 204 G HA2 -0.214 3.741 3.960 -0.008 0.000 0.221 204 G HA3 -0.214 3.741 3.960 -0.008 0.000 0.221 204 G C 1.576 176.482 174.900 0.010 0.000 1.115 204 G CA 1.045 46.148 45.100 0.006 0.000 0.751 204 G HN 0.609 nan 8.290 nan 0.000 0.567 205 G N 0.557 109.363 108.800 0.009 0.000 2.462 205 G HA2 0.105 4.060 3.960 -0.008 0.000 0.220 205 G HA3 0.105 4.060 3.960 -0.008 0.000 0.220 205 G C 1.491 176.399 174.900 0.013 0.000 1.121 205 G CA 1.255 46.361 45.100 0.011 0.000 0.758 205 G HN 0.739 nan 8.290 nan 0.000 0.559 206 A N -0.571 122.258 122.820 0.015 0.000 2.465 206 A HA 0.613 4.928 4.320 -0.008 0.000 0.255 206 A C 1.645 179.245 177.584 0.026 0.000 1.274 206 A CA -0.264 51.785 52.037 0.019 0.000 0.920 206 A CB 0.094 19.104 19.000 0.017 0.000 1.033 206 A HN 0.297 nan 8.150 nan 0.000 0.516 207 L N -1.218 120.019 121.223 0.023 0.000 2.616 207 L HA 0.354 4.689 4.340 -0.008 0.000 0.229 207 L C 1.219 178.103 176.870 0.023 0.000 1.110 207 L CA 0.684 55.540 54.840 0.026 0.000 0.884 207 L CB 0.226 42.298 42.059 0.022 0.000 1.115 207 L HN 0.610 nan 8.230 nan 0.000 0.481 208 G N 0.175 108.987 108.800 0.021 0.000 2.610 208 G HA2 -0.202 3.753 3.960 -0.008 0.000 0.304 208 G HA3 -0.202 3.753 3.960 -0.008 0.000 0.304 208 G C 0.219 175.129 174.900 0.016 0.000 1.309 208 G CA -0.303 44.809 45.100 0.019 0.000 0.906 208 G HN 0.097 nan 8.290 nan 0.000 0.521 209 E N 0.365 120.575 120.200 0.016 0.000 2.347 209 E HA -0.016 4.329 4.350 -0.008 0.000 0.196 209 E C 1.637 178.245 176.600 0.013 0.000 1.008 209 E CA 1.229 57.637 56.400 0.013 0.000 0.852 209 E CB 0.237 29.945 29.700 0.013 0.000 0.783 209 E HN 0.686 nan 8.360 nan 0.000 0.505 210 E N 0.139 120.348 120.200 0.015 0.000 2.496 210 E HA 0.214 4.559 4.350 -0.008 0.000 0.200 210 E C 1.332 177.942 176.600 0.017 0.000 1.016 210 E CA -0.082 56.327 56.400 0.015 0.000 0.962 210 E CB 0.522 30.232 29.700 0.016 0.000 1.071 210 E HN 0.138 nan 8.360 nan 0.000 0.457 211 A N 0.635 123.464 122.820 0.016 0.000 1.908 211 A HA -0.134 4.181 4.320 -0.008 0.000 0.218 211 A C 2.207 179.800 177.584 0.015 0.000 1.181 211 A CA 1.813 53.859 52.037 0.016 0.000 0.627 211 A CB -0.870 18.138 19.000 0.014 0.000 0.818 211 A HN 0.427 nan 8.150 nan 0.000 0.445 212 G N -0.518 108.290 108.800 0.013 0.000 2.433 212 G HA2 -0.008 3.947 3.960 -0.008 0.000 0.216 212 G HA3 -0.008 3.947 3.960 -0.008 0.000 0.216 212 G C 1.800 176.710 174.900 0.016 0.000 1.186 212 G CA 1.566 46.673 45.100 0.011 0.000 0.779 212 G HN 0.836 nan 8.290 nan 0.000 0.543 213 A N -0.002 122.828 122.820 0.017 0.000 1.917 213 A HA -0.130 4.185 4.320 -0.008 0.000 0.219 213 A C 2.394 179.994 177.584 0.027 0.000 1.182 213 A CA 2.081 54.130 52.037 0.021 0.000 0.633 213 A CB -0.396 18.615 19.000 0.019 0.000 0.819 213 A HN 0.342 nan 8.150 nan 0.000 0.448 214 Q N -0.493 119.323 119.800 0.027 0.000 2.119 214 Q HA -0.057 4.278 4.340 -0.008 0.000 0.201 214 Q C 2.118 178.141 176.000 0.038 0.000 0.972 214 Q CA 1.213 57.036 55.803 0.033 0.000 0.847 214 Q CB -0.384 28.372 28.738 0.030 0.000 0.903 214 Q HN 0.800 nan 8.270 nan 0.000 0.433 215 I N 0.504 121.091 120.570 0.029 0.000 2.252 215 I HA -0.281 3.884 4.170 -0.008 0.000 0.245 215 I C 2.495 178.638 176.117 0.043 0.000 1.102 215 I CA 1.003 62.320 61.300 0.028 0.000 1.385 215 I CB -0.122 37.885 38.000 0.011 0.000 1.064 215 I HN 0.166 nan 8.210 nan 0.000 0.414 216 Q N 0.914 120.738 119.800 0.039 0.000 2.119 216 Q HA -0.197 4.138 4.340 -0.008 0.000 0.201 216 Q C 2.037 178.076 176.000 0.065 0.000 0.972 216 Q CA 1.655 57.486 55.803 0.047 0.000 0.847 216 Q CB -0.284 28.474 28.738 0.034 0.000 0.903 216 Q HN 0.318 nan 8.270 nan 0.000 0.433 217 L N -0.193 121.066 121.223 0.060 0.000 2.046 217 L HA -0.108 4.227 4.340 -0.008 0.000 0.208 217 L C 2.049 178.979 176.870 0.100 0.000 1.077 217 L CA 1.473 56.354 54.840 0.068 0.000 0.747 217 L CB -1.049 41.042 42.059 0.054 0.000 0.896 217 L HN 0.437 nan 8.230 nan 0.000 0.432 218 L N -0.176 121.111 121.223 0.108 0.000 1.990 218 L HA -0.238 4.097 4.340 -0.008 0.000 0.213 218 L C 2.529 179.534 176.870 0.225 0.000 1.072 218 L CA 2.316 57.253 54.840 0.160 0.000 0.755 218 L CB -0.986 41.145 42.059 0.120 0.000 0.889 218 L HN 0.495 nan 8.230 nan 0.000 0.432 219 E N -0.286 120.023 120.200 0.183 0.000 2.058 219 E HA -0.245 4.100 4.350 -0.008 0.000 0.194 219 E C 1.973 178.722 176.600 0.249 0.000 0.997 219 E CA 1.858 58.398 56.400 0.234 0.000 0.801 219 E CB -0.358 29.429 29.700 0.144 0.000 0.746 219 E HN 0.555 nan 8.360 nan 0.000 0.450 220 E N -0.131 120.168 120.200 0.165 0.000 2.077 220 E HA -0.101 4.244 4.350 -0.008 0.000 0.193 220 E C 2.130 178.815 176.600 0.142 0.000 0.989 220 E CA 1.270 57.750 56.400 0.133 0.000 0.800 220 E CB -0.837 28.915 29.700 0.086 0.000 0.746 220 E HN 0.479 nan 8.360 nan 0.000 0.452 221 G N 0.435 109.322 108.800 0.144 0.000 2.408 221 G HA2 -0.230 3.725 3.960 -0.008 0.000 0.217 221 G HA3 -0.230 3.725 3.960 -0.008 0.000 0.217 221 G C 1.386 176.353 174.900 0.111 0.000 1.150 221 G CA 0.375 45.537 45.100 0.103 0.000 0.776 221 G HN 0.259 nan 8.290 nan 0.000 0.542 222 W N 1.431 122.759 121.300 0.047 0.000 2.381 222 W HA -0.083 4.573 4.660 -0.005 0.000 0.301 222 W C 1.997 178.564 176.519 0.079 0.000 1.205 222 W CA 1.732 59.085 57.345 0.013 0.000 1.285 222 W CB -0.269 29.180 29.460 -0.018 0.000 1.133 222 W HN 0.356 nan 8.180 nan 0.000 0.521 223 D N -0.258 120.386 120.400 0.406 0.000 2.117 223 D HA -0.230 4.405 4.640 -0.008 0.000 0.197 223 D C 2.216 178.609 176.300 0.154 0.000 0.987 223 D CA 1.845 56.037 54.000 0.320 0.000 0.829 223 D CB -0.221 40.737 40.800 0.262 0.000 0.961 223 D HN 0.200 nan 8.370 nan 0.000 0.460 224 Q N -0.301 119.554 119.800 0.092 0.000 2.061 224 Q HA -0.183 4.152 4.340 -0.008 0.000 0.204 224 Q C 2.420 178.405 176.000 -0.025 0.000 0.984 224 Q CA 1.159 56.979 55.803 0.028 0.000 0.846 224 Q CB -0.177 28.567 28.738 0.010 0.000 0.902 224 Q HN 0.242 nan 8.270 nan 0.000 0.421 225 R N 0.560 121.005 120.500 -0.092 0.000 2.092 225 R HA 0.024 4.359 4.340 -0.008 0.000 0.231 225 R C 0.273 176.467 176.300 -0.178 0.000 1.119 225 R CA 0.605 56.590 56.100 -0.190 0.000 0.970 225 R CB -0.039 30.047 30.300 -0.357 0.000 0.864 225 R HN 0.124 nan 8.270 nan 0.000 0.440 226 A N 1.562 124.309 122.820 -0.121 0.000 2.476 226 A HA 0.173 4.488 4.320 -0.008 0.000 0.275 226 A C -1.878 175.721 177.584 0.025 0.000 1.133 226 A CA -1.189 50.837 52.037 -0.018 0.000 0.797 226 A CB 0.355 19.464 19.000 0.182 0.000 1.081 226 A HN 0.169 nan 8.150 nan 0.000 0.510 227 P HA -0.193 nan 4.420 nan 0.000 0.217 227 P C 0.976 178.304 177.300 0.045 0.000 1.148 227 P CA 1.405 64.510 63.100 0.007 0.000 0.828 227 P CB -0.053 31.639 31.700 -0.013 0.000 0.783 228 I N -5.857 114.763 120.570 0.083 0.000 3.861 228 I HA 0.446 4.611 4.170 -0.008 0.000 0.329 228 I C 0.790 176.989 176.117 0.137 0.000 1.321 228 I CA -0.231 61.129 61.300 0.100 0.000 1.126 228 I CB -0.708 37.356 38.000 0.107 0.000 1.018 228 I HN -0.066 nan 8.210 nan 0.000 0.407 229 G N 1.170 110.069 108.800 0.166 0.000 2.795 229 G HA2 -0.246 3.709 3.960 -0.008 0.000 0.664 229 G HA3 -0.246 3.709 3.960 -0.008 0.000 0.664 229 G C -1.290 173.841 174.900 0.385 0.000 1.381 229 G CA -0.156 45.073 45.100 0.215 0.000 0.853 229 G HN 0.529 nan 8.290 nan 0.000 0.545 230 W N 1.167 122.544 121.300 0.128 0.000 3.624 230 W HA 0.533 5.188 4.660 -0.008 0.000 0.312 230 W C -1.574 175.000 176.519 0.091 0.000 1.203 230 W CA -0.715 56.721 57.345 0.153 0.000 1.225 230 W CB 2.020 31.677 29.460 0.328 0.000 1.321 230 W HN 0.810 nan 8.180 nan 0.000 0.506 231 N N 5.239 123.565 118.700 -0.623 0.000 2.573 231 N HA 0.249 4.984 4.740 -0.008 0.000 0.262 231 N C 0.619 175.710 175.510 -0.698 0.000 1.029 231 N CA -0.219 52.556 53.050 -0.458 0.000 0.882 231 N CB 1.085 39.385 38.487 -0.312 0.000 1.204 231 N HN 0.517 nan 8.380 nan 0.000 0.519 232 M N 1.634 120.995 119.600 -0.399 0.000 2.446 232 M HA -0.105 4.370 4.480 -0.008 0.000 0.263 232 M C 0.826 177.001 176.300 -0.210 0.000 1.066 232 M CA 1.301 56.464 55.300 -0.229 0.000 1.087 232 M CB 0.095 32.687 32.600 -0.014 0.000 1.406 232 M HN 0.321 nan 8.290 nan 0.000 0.459 233 K N -0.038 120.240 120.400 -0.204 0.000 2.486 233 K HA -0.030 4.285 4.320 -0.008 0.000 0.194 233 K C -0.084 176.390 176.600 -0.209 0.000 1.033 233 K CA 0.494 56.684 56.287 -0.162 0.000 1.004 233 K CB 0.051 32.481 32.500 -0.117 0.000 0.798 233 K HN 0.043 nan 8.250 nan 0.000 0.495 234 D N -0.553 119.671 120.400 -0.294 0.000 2.461 234 D HA 0.280 4.915 4.640 -0.008 0.000 0.240 234 D C 0.226 176.322 176.300 -0.339 0.000 1.094 234 D CA -0.354 53.466 54.000 -0.300 0.000 0.868 234 D CB 1.233 41.867 40.800 -0.276 0.000 1.062 234 D HN 0.031 nan 8.370 nan 0.000 0.530 235 A N 2.691 125.299 122.820 -0.355 0.000 2.168 235 A HA -0.046 4.269 4.320 -0.008 0.000 0.215 235 A C 1.944 179.430 177.584 -0.164 0.000 1.152 235 A CA 1.049 52.913 52.037 -0.288 0.000 0.716 235 A CB -0.301 18.442 19.000 -0.428 0.000 0.794 235 A HN 0.576 nan 8.150 nan 0.000 0.465 236 T N 1.215 115.674 114.554 -0.157 0.000 2.684 236 T HA -0.103 4.242 4.350 -0.008 0.000 0.267 236 T C -0.196 174.493 174.700 -0.019 0.000 1.036 236 T CA 1.964 64.033 62.100 -0.051 0.000 1.148 236 T CB -1.134 67.710 68.868 -0.040 0.000 0.863 236 T HN 0.416 nan 8.240 nan 0.000 0.436 237 P HA -0.007 nan 4.420 nan 0.000 0.216 237 P C 1.604 178.949 177.300 0.076 0.000 1.150 237 P CA 0.555 63.665 63.100 0.016 0.000 0.837 237 P CB -0.189 31.509 31.700 -0.004 0.000 0.786 238 V N 0.099 120.060 119.914 0.079 0.000 2.358 238 V HA -0.211 3.904 4.120 -0.008 0.000 0.246 238 V C 2.469 178.621 176.094 0.096 0.000 1.047 238 V CA 2.175 64.550 62.300 0.125 0.000 1.035 238 V CB -1.734 30.175 31.823 0.143 0.000 0.658 238 V HN 0.093 nan 8.190 nan 0.000 0.452 239 A N -0.148 122.721 122.820 0.081 0.000 1.902 239 A HA -0.225 4.090 4.320 -0.008 0.000 0.217 239 A C 2.284 179.912 177.584 0.074 0.000 1.181 239 A CA 1.888 53.978 52.037 0.088 0.000 0.623 239 A CB -0.437 18.629 19.000 0.110 0.000 0.818 239 A HN 0.533 nan 8.150 nan 0.000 0.443 240 K N -0.776 119.662 120.400 0.063 0.000 2.103 240 K HA -0.109 4.206 4.320 -0.008 0.000 0.207 240 K C 2.049 178.690 176.600 0.067 0.000 1.048 240 K CA 1.764 58.086 56.287 0.057 0.000 0.930 240 K CB -0.383 32.145 32.500 0.045 0.000 0.716 240 K HN 0.495 nan 8.250 nan 0.000 0.444 241 T N 0.899 115.500 114.554 0.079 0.000 2.746 241 T HA -0.103 4.242 4.350 -0.008 0.000 0.267 241 T C 2.018 176.765 174.700 0.079 0.000 1.039 241 T CA 1.151 63.301 62.100 0.084 0.000 1.142 241 T CB -0.168 68.759 68.868 0.098 0.000 0.866 241 T HN -0.051 nan 8.240 nan 0.000 0.444 242 V N 1.008 120.969 119.914 0.078 0.000 2.295 242 V HA -0.211 3.904 4.120 -0.008 0.000 0.246 242 V C 2.861 179.000 176.094 0.075 0.000 1.049 242 V CA 1.398 63.744 62.300 0.076 0.000 1.024 242 V CB -0.839 31.032 31.823 0.079 0.000 0.648 242 V HN 0.599 nan 8.190 nan 0.000 0.447 243 C N 0.245 119.588 119.300 0.072 0.000 2.413 243 C HA -0.153 4.302 4.460 -0.008 0.000 0.276 243 C C 3.107 178.152 174.990 0.092 0.000 1.248 243 C CA 0.785 59.847 59.018 0.073 0.000 1.742 243 C CB -1.447 26.331 27.740 0.063 0.000 2.017 243 C HN 0.647 nan 8.230 nan 0.000 0.481 244 A N 0.273 123.150 122.820 0.095 0.000 1.892 244 A HA -0.198 4.117 4.320 -0.008 0.000 0.218 244 A C 2.115 179.776 177.584 0.128 0.000 1.188 244 A CA 1.796 53.905 52.037 0.119 0.000 0.631 244 A CB -0.711 18.349 19.000 0.100 0.000 0.822 244 A HN 0.629 nan 8.150 nan 0.000 0.447 245 L N -0.898 120.384 121.223 0.099 0.000 2.141 245 L HA -0.109 4.226 4.340 -0.008 0.000 0.209 245 L C 2.288 179.205 176.870 0.079 0.000 1.094 245 L CA 0.755 55.647 54.840 0.087 0.000 0.763 245 L CB -0.296 41.806 42.059 0.072 0.000 0.908 245 L HN 0.381 nan 8.230 nan 0.000 0.437 246 L N -1.030 120.240 121.223 0.078 0.000 2.395 246 L HA -0.022 4.313 4.340 -0.008 0.000 0.218 246 L C 1.757 178.665 176.870 0.064 0.000 1.130 246 L CA -0.077 54.801 54.840 0.063 0.000 0.826 246 L CB -0.347 41.747 42.059 0.058 0.000 0.941 246 L HN 0.301 nan 8.230 nan 0.000 0.451 247 S N -1.288 114.471 115.700 0.098 0.000 2.640 247 S HA 0.054 4.519 4.470 -0.008 0.000 0.262 247 S C 0.622 175.244 174.600 0.037 0.000 1.232 247 S CA -0.526 57.744 58.200 0.116 0.000 0.988 247 S CB 0.710 64.072 63.200 0.270 0.000 1.034 247 S HN 0.102 nan 8.310 nan 0.000 0.569 248 D N -0.762 119.583 120.400 -0.091 0.000 2.342 248 D HA 0.143 4.778 4.640 -0.008 0.000 0.221 248 D C 0.308 176.378 176.300 -0.382 0.000 1.101 248 D CA 0.203 54.048 54.000 -0.258 0.000 0.837 248 D CB -0.150 40.434 40.800 -0.360 0.000 0.938 248 D HN 0.656 nan 8.370 nan 0.000 0.508 249 W N 0.268 121.581 121.300 0.022 0.000 3.003 249 W HA 0.199 4.854 4.660 -0.008 0.000 0.257 249 W C 0.749 177.282 176.519 0.024 0.000 1.308 249 W CA -0.048 57.310 57.345 0.022 0.000 1.529 249 W CB 0.355 29.829 29.460 0.023 0.000 1.115 249 W HN -0.150 nan 8.180 nan 0.000 0.659 250 L N 2.395 123.720 121.223 0.169 0.000 2.784 250 L HA 0.256 4.591 4.340 -0.008 0.000 0.241 250 L C -1.501 175.402 176.870 0.055 0.000 1.352 250 L CA -1.038 53.871 54.840 0.115 0.000 0.911 250 L CB 0.795 42.922 42.059 0.112 0.000 1.227 250 L HN -0.253 nan 8.230 nan 0.000 0.501 251 P HA 0.067 nan 4.420 nan 0.000 0.251 251 P C 0.837 178.142 177.300 0.008 0.000 1.223 251 P CA 0.333 63.430 63.100 -0.005 0.000 0.796 251 P CB 0.692 32.365 31.700 -0.046 0.000 1.068 252 A N -0.731 122.102 122.820 0.023 0.000 2.535 252 A HA 0.331 4.646 4.320 -0.008 0.000 0.273 252 A C 0.445 178.046 177.584 0.027 0.000 1.267 252 A CA 0.117 52.167 52.037 0.022 0.000 0.940 252 A CB -0.316 18.698 19.000 0.022 0.000 1.101 252 A HN 0.026 nan 8.150 nan 0.000 0.521 253 T N 0.533 115.107 114.554 0.034 0.000 2.770 253 T HA 0.579 4.924 4.350 -0.008 0.000 0.283 253 T C -0.488 174.232 174.700 0.033 0.000 0.988 253 T CA -0.083 62.038 62.100 0.037 0.000 0.957 253 T CB 1.335 70.231 68.868 0.048 0.000 0.930 253 T HN 0.206 nan 8.240 nan 0.000 0.443 254 T N 1.050 115.620 114.554 0.027 0.000 2.853 254 T HA 0.550 4.895 4.350 -0.008 0.000 0.311 254 T C 0.777 175.488 174.700 0.018 0.000 1.307 254 T CA 0.597 62.714 62.100 0.028 0.000 1.019 254 T CB 1.034 69.919 68.868 0.028 0.000 1.264 254 T HN 0.981 nan 8.240 nan 0.000 0.497 255 G N 2.307 111.121 108.800 0.023 0.000 2.168 255 G HA2 -0.163 3.792 3.960 -0.008 0.000 0.257 255 G HA3 -0.163 3.792 3.960 -0.008 0.000 0.257 255 G C -0.092 174.807 174.900 -0.002 0.000 0.997 255 G CA 0.703 45.808 45.100 0.008 0.000 0.708 255 G HN 0.802 nan 8.290 nan 0.000 0.520 256 D N -0.779 119.622 120.400 0.001 0.000 2.621 256 D HA 0.772 5.407 4.640 -0.008 0.000 0.255 256 D C 0.255 176.527 176.300 -0.048 0.000 1.122 256 D CA -0.546 53.451 54.000 -0.005 0.000 1.096 256 D CB 1.321 42.131 40.800 0.017 0.000 1.282 256 D HN 0.142 nan 8.370 nan 0.000 0.619 257 I N 1.510 122.039 120.570 -0.067 0.000 2.534 257 I HA 0.284 4.449 4.170 -0.008 0.000 0.288 257 I C -0.662 175.318 176.117 -0.227 0.000 1.077 257 I CA -0.687 60.480 61.300 -0.222 0.000 1.051 257 I CB 2.118 39.903 38.000 -0.359 0.000 1.234 257 I HN 0.122 nan 8.210 nan 0.000 0.425 258 I N 5.912 126.338 120.570 -0.241 0.000 2.354 258 I HA 0.278 4.443 4.170 -0.008 0.000 0.292 258 I C -0.791 175.178 176.117 -0.245 0.000 0.989 258 I CA -0.673 60.566 61.300 -0.102 0.000 1.188 258 I CB 1.137 39.139 38.000 0.003 0.000 1.342 258 I HN 0.416 nan 8.210 nan 0.000 0.457 259 Y N 4.214 124.490 120.300 -0.040 0.000 2.425 259 Y HA 0.428 4.974 4.550 -0.007 0.000 0.347 259 Y C 0.808 176.725 175.900 0.028 0.000 0.976 259 Y CA -0.571 57.471 58.100 -0.096 0.000 1.190 259 Y CB 1.141 39.406 38.460 -0.326 0.000 1.136 259 Y HN 0.648 nan 8.280 nan 0.000 0.517 260 A N 3.156 126.053 122.820 0.128 0.000 3.079 260 A HA 0.325 4.640 4.320 -0.008 0.000 0.315 260 A C -0.009 177.701 177.584 0.210 0.000 1.334 260 A CA -0.469 51.691 52.037 0.206 0.000 1.048 260 A CB -0.538 18.580 19.000 0.198 0.000 1.156 260 A HN 0.758 nan 8.150 nan 0.000 0.523 261 D N -0.280 120.201 120.400 0.135 0.000 2.594 261 D HA 0.210 4.845 4.640 -0.008 0.000 0.256 261 D C 0.886 177.180 176.300 -0.010 0.000 1.393 261 D CA 0.436 54.315 54.000 -0.201 0.000 0.797 261 D CB -0.475 40.392 40.800 0.111 0.000 1.110 261 D HN 0.956 nan 8.370 nan 0.000 0.495 262 G N 0.376 109.359 108.800 0.306 0.000 2.155 262 G HA2 -0.127 3.828 3.960 -0.008 0.000 0.257 262 G HA3 -0.127 3.828 3.960 -0.008 0.000 0.257 262 G C 1.266 176.274 174.900 0.180 0.000 0.983 262 G CA 0.643 45.964 45.100 0.369 0.000 0.676 262 G HN 1.450 nan 8.290 nan 0.000 0.528 263 G N -1.197 107.689 108.800 0.144 0.000 2.162 263 G HA2 0.073 4.028 3.960 -0.008 0.000 0.260 263 G HA3 0.073 4.028 3.960 -0.008 0.000 0.260 263 G C 1.698 176.543 174.900 -0.093 0.000 0.976 263 G CA 1.311 46.437 45.100 0.044 0.000 0.655 263 G HN 2.091 nan 8.290 nan 0.000 0.533 264 A N 0.575 123.311 122.820 -0.140 0.000 1.917 264 A HA -0.056 4.259 4.320 -0.008 0.000 0.219 264 A C 1.832 179.176 177.584 -0.400 0.000 1.182 264 A CA 2.433 54.203 52.037 -0.444 0.000 0.633 264 A CB -0.849 17.485 19.000 -1.110 0.000 0.819 264 A HN 1.706 nan 8.150 nan 0.000 0.448 265 H N -1.300 117.545 119.070 -0.375 0.000 2.561 265 H HA 0.042 4.594 4.556 -0.008 0.000 0.278 265 H C 1.482 176.621 175.328 -0.315 0.000 1.014 265 H CA 1.514 57.346 56.048 -0.360 0.000 1.211 265 H CB -0.469 29.076 29.762 -0.361 0.000 1.365 265 H HN 0.445 nan 8.280 nan 0.000 0.594 266 T N -2.727 111.408 114.554 -0.698 0.000 3.086 266 T HA 0.114 4.459 4.350 -0.008 0.000 0.250 266 T C 0.412 174.909 174.700 -0.338 0.000 1.074 266 T CA -0.513 61.231 62.100 -0.594 0.000 0.988 266 T CB 0.197 68.743 68.868 -0.537 0.000 0.988 266 T HN 0.213 nan 8.240 nan 0.000 0.530 267 Q N 0.588 120.209 119.800 -0.299 0.000 2.353 267 Q HA 0.456 4.791 4.340 -0.008 0.000 0.268 267 Q C 0.246 176.119 176.000 -0.212 0.000 1.045 267 Q CA -0.683 54.986 55.803 -0.224 0.000 0.811 267 Q CB 2.404 31.019 28.738 -0.205 0.000 1.305 267 Q HN 0.143 nan 8.270 nan 0.000 0.447 268 L N 2.422 123.547 121.223 -0.165 0.000 2.095 268 L HA 0.143 4.478 4.340 -0.008 0.000 0.204 268 L C 0.162 176.950 176.870 -0.137 0.000 1.080 268 L CA 1.640 56.394 54.840 -0.144 0.000 0.759 268 L CB 0.138 42.130 42.059 -0.111 0.000 0.914 268 L HN 0.611 nan 8.230 nan 0.000 0.439 269 L N 0.000 121.149 121.223 -0.123 0.000 2.949 269 L HA 0.000 4.335 4.340 -0.008 0.000 0.249 269 L CA 0.000 54.776 54.840 -0.106 0.000 0.813 269 L CB 0.000 42.012 42.059 -0.078 0.000 0.961 269 L HN 0.000 nan 8.230 nan 0.000 0.502