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 2wpw_1_D DATA FIRST_RESID 7 DATA SEQUENCE ELEFVPLAAN DDETVGQWLD LXALAAETGP RAAPPCNVDX VGSLRFAPPA DATA SEQUENCE TALDDWVVRS GGRVVGALRL ALPDGAPTAR VDQLLVHPGR RRRGIGRALW DATA SEQUENCE AHARELARKH DRTTLTATVV ESLPSGPAQD PGPAAFAAAX GAHRSDIPAG DATA SEQUENCE THQWLDLDRH DPLADGVPAV PAGYSLVTWG TITPDEYAVP VSELELXXXX DATA SEQUENCE XXXXRAAQEV RTSYARQFET XRVGRGRRAY HTGAVHDATG ALAGYTSVSK DATA SEQUENCE TTGNPAYALQ GXTVVHREHR GHALGTLLKL ANLEYVLRHE PEVRLVETAN DATA SEQUENCE AEDNHPXIAV NAALGFEPYD RWVFWTAEAG PSD 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 7 E HA 0.000 nan 4.350 nan 0.000 0.291 7 E C 0.000 176.575 176.600 -0.041 0.000 1.382 7 E CA 0.000 56.389 56.400 -0.018 0.000 0.976 7 E CB 0.000 29.692 29.700 -0.013 0.000 0.812 8 L N 2.835 124.030 121.223 -0.047 0.000 2.276 8 L HA 0.418 4.746 4.340 -0.020 0.000 0.286 8 L C -0.218 176.564 176.870 -0.147 0.000 1.061 8 L CA -0.027 54.730 54.840 -0.139 0.000 0.807 8 L CB 1.302 43.254 42.059 -0.179 0.000 1.177 8 L HN 0.244 nan 8.230 nan 0.000 0.429 9 E N 3.356 123.433 120.200 -0.206 0.000 2.145 9 E HA 0.333 4.671 4.350 -0.020 0.000 0.270 9 E C -1.467 175.013 176.600 -0.201 0.000 0.906 9 E CA -0.720 55.612 56.400 -0.113 0.000 0.761 9 E CB 1.109 30.786 29.700 -0.039 0.000 1.116 9 E HN 0.295 nan 8.360 nan 0.000 0.408 10 F N 3.868 123.826 119.950 0.014 0.000 2.350 10 F HA 0.273 4.787 4.527 -0.023 0.000 0.365 10 F C -0.140 175.824 175.800 0.275 0.000 1.122 10 F CA -0.489 57.561 58.000 0.084 0.000 1.139 10 F CB 1.058 39.933 39.000 -0.208 0.000 1.220 10 F HN 0.116 nan 8.300 nan 0.000 0.499 11 V N 5.313 125.437 119.914 0.351 0.000 2.604 11 V HA 0.418 4.526 4.120 -0.020 0.000 0.305 11 V C -2.174 173.876 176.094 -0.072 0.000 1.043 11 V CA -2.485 59.908 62.300 0.156 0.000 0.888 11 V CB 2.134 33.981 31.823 0.040 0.000 0.995 11 V HN 0.420 nan 8.190 nan 0.000 0.429 12 P HA 0.053 nan 4.420 nan 0.000 0.266 12 P C -0.761 176.269 177.300 -0.450 0.000 1.193 12 P CA -0.148 62.425 63.100 -0.880 0.000 0.770 12 P CB 0.397 31.627 31.700 -0.785 0.000 0.836 13 L N 3.279 124.236 121.223 -0.444 0.000 2.259 13 L HA 0.558 4.887 4.340 -0.020 0.000 0.288 13 L C -0.349 176.322 176.870 -0.332 0.000 1.051 13 L CA -0.347 54.278 54.840 -0.358 0.000 0.824 13 L CB -0.450 41.334 42.059 -0.458 0.000 1.206 13 L HN 0.329 nan 8.230 nan 0.000 0.429 14 A N 3.982 126.653 122.820 -0.249 0.000 2.305 14 A HA 0.720 5.029 4.320 -0.020 0.000 0.322 14 A C 1.041 178.532 177.584 -0.155 0.000 1.187 14 A CA -0.018 51.900 52.037 -0.198 0.000 0.825 14 A CB 1.217 20.121 19.000 -0.160 0.000 1.164 14 A HN 0.989 nan 8.150 nan 0.000 0.498 15 A N 2.131 124.869 122.820 -0.137 0.000 2.019 15 A HA -0.141 4.167 4.320 -0.020 0.000 0.219 15 A C 1.594 179.147 177.584 -0.052 0.000 1.164 15 A CA 1.858 53.843 52.037 -0.087 0.000 0.644 15 A CB -0.516 18.435 19.000 -0.082 0.000 0.805 15 A HN 1.009 nan 8.150 nan 0.000 0.449 16 N N -0.286 118.376 118.700 -0.064 0.000 2.383 16 N HA -0.030 4.698 4.740 -0.020 0.000 0.192 16 N C -0.591 174.898 175.510 -0.034 0.000 1.141 16 N CA 0.443 53.468 53.050 -0.042 0.000 0.851 16 N CB -0.188 38.271 38.487 -0.048 0.000 0.976 16 N HN 0.228 nan 8.380 nan 0.000 0.465 17 D N 0.661 121.037 120.400 -0.040 0.000 2.485 17 D HA 0.153 4.782 4.640 -0.020 0.000 0.221 17 D C -0.220 176.078 176.300 -0.004 0.000 1.112 17 D CA -0.407 53.575 54.000 -0.031 0.000 0.911 17 D CB 0.850 41.618 40.800 -0.054 0.000 1.019 17 D HN -0.072 nan 8.370 nan 0.000 0.516 18 D N 2.141 122.546 120.400 0.007 0.000 2.123 18 D HA -0.142 4.486 4.640 -0.020 0.000 0.200 18 D C 1.544 177.867 176.300 0.037 0.000 0.976 18 D CA 0.708 54.724 54.000 0.027 0.000 0.831 18 D CB 0.149 40.962 40.800 0.023 0.000 0.974 18 D HN 0.608 nan 8.370 nan 0.000 0.469 19 E N 0.064 120.279 120.200 0.026 0.000 2.058 19 E HA -0.165 4.173 4.350 -0.020 0.000 0.194 19 E C 1.614 178.242 176.600 0.048 0.000 0.997 19 E CA 1.513 57.932 56.400 0.031 0.000 0.801 19 E CB 0.143 29.854 29.700 0.019 0.000 0.746 19 E HN 0.169 nan 8.360 nan 0.000 0.450 20 T N 0.672 115.248 114.554 0.037 0.000 2.643 20 T HA -0.139 4.199 4.350 -0.020 0.000 0.264 20 T C 2.026 176.795 174.700 0.114 0.000 1.045 20 T CA 1.440 63.570 62.100 0.050 0.000 1.155 20 T CB -0.457 68.411 68.868 -0.000 0.000 0.863 20 T HN 0.021 nan 8.240 nan 0.000 0.420 21 V N 1.714 121.692 119.914 0.106 0.000 2.277 21 V HA -0.251 3.858 4.120 -0.020 0.000 0.253 21 V C 2.852 179.122 176.094 0.294 0.000 1.067 21 V CA 2.171 64.612 62.300 0.235 0.000 1.047 21 V CB -1.511 30.412 31.823 0.167 0.000 0.649 21 V HN 0.663 nan 8.190 nan 0.000 0.447 22 G N -1.287 107.611 108.800 0.163 0.000 2.446 22 G HA2 -0.292 3.656 3.960 -0.020 0.000 0.217 22 G HA3 -0.292 3.656 3.960 -0.020 0.000 0.217 22 G C 1.459 176.426 174.900 0.111 0.000 1.168 22 G CA 0.956 46.125 45.100 0.114 0.000 0.771 22 G HN 0.586 nan 8.290 nan 0.000 0.551 23 Q N -1.176 118.700 119.800 0.127 0.000 2.124 23 Q HA -0.157 4.171 4.340 -0.020 0.000 0.202 23 Q C 2.242 178.348 176.000 0.177 0.000 0.977 23 Q CA 1.325 57.203 55.803 0.124 0.000 0.850 23 Q CB -0.258 28.546 28.738 0.110 0.000 0.901 23 Q HN 0.681 nan 8.270 nan 0.000 0.429 24 W N 1.640 122.953 121.300 0.021 0.000 2.358 24 W HA -0.175 4.481 4.660 -0.007 0.000 0.303 24 W C 1.521 178.051 176.519 0.019 0.000 1.208 24 W CA 1.294 58.653 57.345 0.024 0.000 1.274 24 W CB -0.324 29.150 29.460 0.023 0.000 1.138 24 W HN 0.018 nan 8.180 nan 0.000 0.515 25 L N 0.331 121.485 121.223 -0.116 0.000 2.017 25 L HA -0.227 4.101 4.340 -0.020 0.000 0.208 25 L C 2.361 179.105 176.870 -0.210 0.000 1.073 25 L CA 1.766 56.416 54.840 -0.316 0.000 0.745 25 L CB -1.052 40.920 42.059 -0.145 0.000 0.894 25 L HN -0.121 nan 8.230 nan 0.000 0.432 26 D N 0.108 120.458 120.400 -0.084 0.000 2.117 26 D HA -0.109 4.519 4.640 -0.020 0.000 0.197 26 D C 1.230 177.487 176.300 -0.073 0.000 0.987 26 D CA 0.646 54.613 54.000 -0.056 0.000 0.829 26 D CB -0.368 40.433 40.800 0.002 0.000 0.961 26 D HN -0.000 nan 8.370 nan 0.000 0.460 30 L N 1.096 122.242 121.223 -0.129 0.000 2.044 30 L HA 0.347 4.675 4.340 -0.020 0.000 0.205 30 L C 2.513 179.291 176.870 -0.153 0.000 1.075 30 L CA 2.805 57.562 54.840 -0.139 0.000 0.747 30 L CB -0.809 41.144 42.059 -0.177 0.000 0.903 30 L HN 0.550 nan 8.230 nan 0.000 0.435 31 A N -0.051 122.667 122.820 -0.169 0.000 1.917 31 A HA -0.211 4.097 4.320 -0.020 0.000 0.219 31 A C 2.453 179.978 177.584 -0.097 0.000 1.182 31 A CA 2.049 54.001 52.037 -0.141 0.000 0.633 31 A CB -1.292 17.634 19.000 -0.123 0.000 0.819 31 A HN 0.607 nan 8.150 nan 0.000 0.448 32 A N -0.557 122.207 122.820 -0.094 0.000 2.024 32 A HA -0.188 4.120 4.320 -0.020 0.000 0.220 32 A C 1.851 179.402 177.584 -0.055 0.000 1.164 32 A CA 1.792 53.787 52.037 -0.070 0.000 0.643 32 A CB -0.502 18.449 19.000 -0.081 0.000 0.806 32 A HN 0.659 nan 8.150 nan 0.000 0.451 33 E N -0.827 119.336 120.200 -0.063 0.000 2.153 33 E HA -0.124 4.214 4.350 -0.020 0.000 0.194 33 E C 1.471 178.050 176.600 -0.036 0.000 0.988 33 E CA 1.573 57.944 56.400 -0.048 0.000 0.811 33 E CB -0.035 29.634 29.700 -0.051 0.000 0.746 33 E HN 0.794 nan 8.360 nan 0.000 0.466 34 T N -3.142 111.388 114.554 -0.039 0.000 3.200 34 T HA 0.369 4.707 4.350 -0.020 0.000 0.284 34 T C 0.527 175.221 174.700 -0.011 0.000 1.009 34 T CA -0.213 61.873 62.100 -0.023 0.000 0.907 34 T CB 0.842 69.693 68.868 -0.028 0.000 1.120 34 T HN 0.084 nan 8.240 nan 0.000 0.534 35 G N 2.140 110.936 108.800 -0.008 0.000 2.543 35 G HA2 0.659 4.607 3.960 -0.020 0.000 0.267 35 G HA3 0.659 4.607 3.960 -0.020 0.000 0.267 35 G C -2.401 172.532 174.900 0.055 0.000 1.406 35 G CA -1.414 43.693 45.100 0.012 0.000 1.048 35 G HN 0.304 nan 8.290 nan 0.000 0.548 36 P HA 0.312 nan 4.420 nan 0.000 0.274 36 P C -0.261 177.146 177.300 0.179 0.000 1.246 36 P CA -0.640 62.566 63.100 0.177 0.000 0.795 36 P CB 0.451 32.291 31.700 0.235 0.000 1.006 37 R N 0.921 121.555 120.500 0.224 0.000 2.449 37 R HA 0.513 4.841 4.340 -0.020 0.000 0.296 37 R C -0.932 175.483 176.300 0.193 0.000 1.047 37 R CA 0.167 56.301 56.100 0.057 0.000 1.018 37 R CB -0.494 29.664 30.300 -0.236 0.000 0.962 37 R HN 0.558 nan 8.270 nan 0.000 0.428 38 A N 3.238 126.117 122.820 0.097 0.000 2.605 38 A HA 0.624 4.932 4.320 -0.020 0.000 0.294 38 A C -1.211 176.358 177.584 -0.025 0.000 1.062 38 A CA -0.512 51.663 52.037 0.230 0.000 0.682 38 A CB 1.175 20.285 19.000 0.184 0.000 1.278 38 A HN 0.994 nan 8.150 nan 0.000 0.410 39 A N 2.214 124.990 122.820 -0.073 0.000 2.450 39 A HA 0.633 4.942 4.320 -0.020 0.000 0.255 39 A C -2.197 175.186 177.584 -0.335 0.000 1.096 39 A CA -0.850 50.794 52.037 -0.655 0.000 0.778 39 A CB -0.788 17.838 19.000 -0.623 0.000 1.031 39 A HN 0.540 nan 8.150 nan 0.000 0.494 40 P HA 0.271 nan 4.420 nan 0.000 0.271 40 P C -2.528 174.686 177.300 -0.144 0.000 1.233 40 P CA -0.987 62.005 63.100 -0.180 0.000 0.789 40 P CB -0.451 31.162 31.700 -0.145 0.000 0.951 41 P HA -0.013 nan 4.420 nan 0.000 0.266 41 P C -0.475 176.765 177.300 -0.100 0.000 1.195 41 P CA 0.069 63.098 63.100 -0.119 0.000 0.768 41 P CB 0.211 31.808 31.700 -0.170 0.000 0.838 42 C N 4.259 123.516 119.300 -0.072 0.000 2.251 42 C HA 0.248 4.697 4.460 -0.020 0.000 0.323 42 C C 1.635 176.603 174.990 -0.038 0.000 1.241 42 C CA -0.526 58.467 59.018 -0.041 0.000 1.601 42 C CB -1.349 26.385 27.740 -0.010 0.000 2.251 42 C HN 0.491 nan 8.230 nan 0.000 0.488 43 N N 3.171 121.848 118.700 -0.039 0.000 2.205 43 N HA -0.116 4.612 4.740 -0.020 0.000 0.186 43 N C 1.731 177.258 175.510 0.028 0.000 1.015 43 N CA 1.149 54.184 53.050 -0.025 0.000 0.862 43 N CB -0.067 38.409 38.487 -0.019 0.000 0.986 43 N HN 0.659 nan 8.380 nan 0.000 0.429 44 V N 0.947 120.880 119.914 0.031 0.000 2.307 44 V HA -0.166 3.943 4.120 -0.020 0.000 0.245 44 V C 1.194 177.326 176.094 0.063 0.000 1.045 44 V CA 1.046 63.375 62.300 0.049 0.000 1.024 44 V CB -0.568 31.275 31.823 0.035 0.000 0.651 44 V HN 0.258 nan 8.190 nan 0.000 0.449 48 G N 1.389 110.316 108.800 0.213 0.000 2.505 48 G HA2 -0.344 3.604 3.960 -0.020 0.000 0.220 48 G HA3 -0.344 3.604 3.960 -0.020 0.000 0.220 48 G C 1.639 176.717 174.900 0.297 0.000 1.145 48 G CA 2.019 47.280 45.100 0.268 0.000 0.761 48 G HN 0.878 nan 8.290 nan 0.000 0.571 49 S N -0.074 115.764 115.700 0.231 0.000 2.555 49 S HA 0.188 4.646 4.470 -0.020 0.000 0.230 49 S C 2.046 176.724 174.600 0.131 0.000 0.978 49 S CA 0.518 58.835 58.200 0.195 0.000 0.934 49 S CB -0.139 63.186 63.200 0.208 0.000 0.766 49 S HN 0.318 nan 8.310 nan 0.000 0.533 50 L N -0.129 121.160 121.223 0.109 0.000 2.529 50 L HA 0.297 4.625 4.340 -0.020 0.000 0.223 50 L C 2.681 179.516 176.870 -0.058 0.000 1.113 50 L CA 0.201 55.033 54.840 -0.014 0.000 0.861 50 L CB -0.093 41.933 42.059 -0.055 0.000 1.012 50 L HN 0.265 nan 8.230 nan 0.000 0.461 51 R N -0.841 119.639 120.500 -0.035 0.000 2.287 51 R HA 0.204 4.532 4.340 -0.020 0.000 0.197 51 R C -0.424 175.535 176.300 -0.567 0.000 0.900 51 R CA 0.260 56.169 56.100 -0.318 0.000 1.052 51 R CB 0.651 30.713 30.300 -0.396 0.000 1.117 51 R HN 0.061 nan 8.270 nan 0.000 0.568 52 F N 0.921 120.852 119.950 -0.032 0.000 2.496 52 F HA 0.510 5.031 4.527 -0.010 0.000 0.341 52 F C 0.049 175.805 175.800 -0.073 0.000 1.134 52 F CA -1.079 56.890 58.000 -0.052 0.000 0.968 52 F CB 1.610 40.587 39.000 -0.038 0.000 1.205 52 F HN -0.116 nan 8.300 nan 0.000 0.436 53 A N 4.251 127.077 122.820 0.010 0.000 2.282 53 A HA 0.893 5.201 4.320 -0.020 0.000 0.319 53 A C -2.368 175.121 177.584 -0.158 0.000 1.121 53 A CA -1.646 50.356 52.037 -0.057 0.000 0.836 53 A CB 0.362 19.313 19.000 -0.082 0.000 1.146 53 A HN 0.436 nan 8.150 nan 0.000 0.494 54 P HA 0.275 nan 4.420 nan 0.000 0.272 54 P C -2.670 174.339 177.300 -0.485 0.000 1.240 54 P CA -1.161 61.596 63.100 -0.571 0.000 0.791 54 P CB -0.502 30.892 31.700 -0.511 0.000 0.978 55 P HA 0.022 nan 4.420 nan 0.000 0.269 55 P C -0.134 177.050 177.300 -0.193 0.000 1.209 55 P CA 0.496 63.332 63.100 -0.440 0.000 0.776 55 P CB 0.015 31.281 31.700 -0.724 0.000 0.876 56 A N 0.955 123.734 122.820 -0.068 0.000 2.739 56 A HA -0.109 4.199 4.320 -0.020 0.000 0.296 56 A C 0.124 177.717 177.584 0.014 0.000 1.488 56 A CA 1.203 53.258 52.037 0.029 0.000 0.746 56 A CB -2.609 16.492 19.000 0.168 0.000 1.047 56 A HN 0.596 nan 8.150 nan 0.000 0.477 57 T N -0.821 113.712 114.554 -0.035 0.000 3.295 57 T HA 0.641 4.979 4.350 -0.020 0.000 0.331 57 T C -0.202 174.461 174.700 -0.061 0.000 1.142 57 T CA 0.181 62.258 62.100 -0.038 0.000 1.078 57 T CB 1.543 70.385 68.868 -0.044 0.000 1.150 57 T HN 1.883 nan 8.240 nan 0.000 0.465 58 A N 3.441 126.218 122.820 -0.071 0.000 2.312 58 A HA 0.909 5.218 4.320 -0.020 0.000 0.328 58 A C -0.561 176.974 177.584 -0.081 0.000 1.158 58 A CA -0.666 51.318 52.037 -0.089 0.000 0.821 58 A CB 0.516 19.441 19.000 -0.126 0.000 1.170 58 A HN 0.796 nan 8.150 nan 0.000 0.490 59 L N 1.353 122.533 121.223 -0.071 0.000 2.325 59 L HA 0.468 4.796 4.340 -0.020 0.000 0.278 59 L C -0.705 176.144 176.870 -0.036 0.000 1.023 59 L CA -0.696 54.115 54.840 -0.048 0.000 0.811 59 L CB 1.727 43.759 42.059 -0.045 0.000 1.249 59 L HN 0.625 nan 8.230 nan 0.000 0.431 60 D N 1.952 122.363 120.400 0.018 0.000 2.408 60 D HA 0.230 4.858 4.640 -0.020 0.000 0.261 60 D C -1.288 175.130 176.300 0.195 0.000 1.190 60 D CA -0.340 53.732 54.000 0.119 0.000 0.910 60 D CB 0.932 41.851 40.800 0.198 0.000 1.097 60 D HN 0.391 nan 8.370 nan 0.000 0.522 61 D N 2.487 122.892 120.400 0.008 0.000 2.217 61 D HA 0.363 4.992 4.640 -0.020 0.000 0.243 61 D C -0.225 175.961 176.300 -0.190 0.000 1.054 61 D CA -0.159 53.828 54.000 -0.021 0.000 0.838 61 D CB 1.121 41.812 40.800 -0.183 0.000 1.162 61 D HN 0.280 nan 8.370 nan 0.000 0.472 62 W N 0.766 122.058 121.300 -0.013 0.000 2.962 62 W HA 0.587 5.240 4.660 -0.012 0.000 0.341 62 W C -0.656 175.883 176.519 0.033 0.000 1.155 62 W CA -0.768 56.617 57.345 0.066 0.000 1.165 62 W CB 1.510 31.118 29.460 0.246 0.000 1.435 62 W HN -0.013 nan 8.180 nan 0.000 0.546 63 V N 1.984 122.065 119.914 0.278 0.000 2.876 63 V HA 0.651 4.759 4.120 -0.020 0.000 0.312 63 V C -1.245 174.932 176.094 0.139 0.000 1.085 63 V CA -1.172 61.222 62.300 0.157 0.000 0.945 63 V CB 2.305 34.151 31.823 0.039 0.000 1.017 63 V HN 0.302 nan 8.190 nan 0.000 0.428 64 V N 5.829 125.751 119.914 0.013 0.000 2.628 64 V HA 0.779 4.887 4.120 -0.020 0.000 0.306 64 V C -0.537 175.469 176.094 -0.148 0.000 1.045 64 V CA -0.484 61.677 62.300 -0.231 0.000 0.905 64 V CB 1.913 33.431 31.823 -0.507 0.000 0.997 64 V HN 0.997 nan 8.190 nan 0.000 0.436 65 R N 3.330 123.726 120.500 -0.174 0.000 2.771 65 R HA 0.795 5.123 4.340 -0.020 0.000 0.274 65 R C -1.201 175.032 176.300 -0.111 0.000 0.987 65 R CA -0.647 55.391 56.100 -0.103 0.000 0.908 65 R CB 1.981 32.250 30.300 -0.052 0.000 1.213 65 R HN 0.535 nan 8.270 nan 0.000 0.468 66 S N -0.063 115.587 115.700 -0.083 0.000 2.532 66 S HA 0.540 4.998 4.470 -0.020 0.000 0.299 66 S C 0.553 175.121 174.600 -0.054 0.000 1.105 66 S CA 0.350 58.508 58.200 -0.070 0.000 1.018 66 S CB 1.279 64.436 63.200 -0.073 0.000 1.021 66 S HN 1.148 nan 8.310 nan 0.000 0.483 67 G N 2.691 111.466 108.800 -0.042 0.000 2.198 67 G HA2 -0.061 3.887 3.960 -0.020 0.000 0.260 67 G HA3 -0.061 3.887 3.960 -0.020 0.000 0.260 67 G C 1.214 176.098 174.900 -0.028 0.000 1.025 67 G CA 0.624 45.704 45.100 -0.033 0.000 0.769 67 G HN 2.191 nan 8.290 nan 0.000 0.507 68 G N -1.627 107.158 108.800 -0.026 0.000 2.166 68 G HA2 -0.301 3.647 3.960 -0.020 0.000 0.260 68 G HA3 -0.301 3.647 3.960 -0.020 0.000 0.260 68 G C 0.373 175.264 174.900 -0.015 0.000 0.986 68 G CA 1.220 46.309 45.100 -0.018 0.000 0.683 68 G HN 1.077 nan 8.290 nan 0.000 0.527 69 R N -0.702 119.784 120.500 -0.023 0.000 2.670 69 R HA 0.523 4.852 4.340 -0.020 0.000 0.289 69 R C -0.017 176.276 176.300 -0.012 0.000 0.965 69 R CA -0.962 55.129 56.100 -0.015 0.000 0.899 69 R CB 2.241 32.523 30.300 -0.030 0.000 1.173 69 R HN 0.052 nan 8.270 nan 0.000 0.456 70 V N 3.715 123.643 119.914 0.023 0.000 2.450 70 V HA -0.031 4.077 4.120 -0.020 0.000 0.281 70 V C 1.244 177.370 176.094 0.054 0.000 1.019 70 V CA 0.346 62.675 62.300 0.049 0.000 1.062 70 V CB 0.981 32.869 31.823 0.108 0.000 0.979 70 V HN 0.754 nan 8.190 nan 0.000 0.477 71 V N 2.081 122.012 119.914 0.027 0.000 3.477 71 V HA 0.758 4.866 4.120 -0.020 0.000 0.297 71 V C 0.616 176.758 176.094 0.080 0.000 1.433 71 V CA 0.700 63.025 62.300 0.042 0.000 1.052 71 V CB 0.219 32.021 31.823 -0.035 0.000 0.895 71 V HN 0.913 nan 8.190 nan 0.000 0.438 72 G N -0.758 108.087 108.800 0.076 0.000 2.601 72 G HA2 0.794 4.743 3.960 -0.020 0.000 0.291 72 G HA3 0.794 4.743 3.960 -0.020 0.000 0.291 72 G C -1.498 173.491 174.900 0.148 0.000 1.456 72 G CA -0.135 45.025 45.100 0.098 0.000 0.804 72 G HN 1.062 nan 8.290 nan 0.000 0.499 73 A N -0.460 122.477 122.820 0.195 0.000 2.515 73 A HA 0.846 5.154 4.320 -0.020 0.000 0.298 73 A C -1.779 175.955 177.584 0.251 0.000 1.059 73 A CA -0.621 51.566 52.037 0.250 0.000 0.698 73 A CB 2.099 21.328 19.000 0.382 0.000 1.289 73 A HN 1.824 nan 8.150 nan 0.000 0.404 74 L N 1.523 122.912 121.223 0.276 0.000 2.409 74 L HA 0.742 5.070 4.340 -0.020 0.000 0.272 74 L C -0.590 176.427 176.870 0.245 0.000 0.980 74 L CA -0.099 54.901 54.840 0.267 0.000 0.826 74 L CB 1.537 43.775 42.059 0.299 0.000 1.268 74 L HN 0.757 nan 8.230 nan 0.000 0.407 75 R N 5.947 126.562 120.500 0.191 0.000 2.561 75 R HA 0.746 5.074 4.340 -0.020 0.000 0.297 75 R C -1.510 174.863 176.300 0.120 0.000 0.969 75 R CA -0.800 55.390 56.100 0.151 0.000 0.879 75 R CB 1.969 32.349 30.300 0.133 0.000 1.178 75 R HN 0.569 nan 8.270 nan 0.000 0.445 76 L N 1.597 122.881 121.223 0.102 0.000 2.362 76 L HA 0.755 5.083 4.340 -0.020 0.000 0.271 76 L C -0.382 176.509 176.870 0.035 0.000 1.002 76 L CA -1.135 53.741 54.840 0.060 0.000 0.818 76 L CB 2.167 44.248 42.059 0.036 0.000 1.298 76 L HN 0.666 nan 8.230 nan 0.000 0.420 77 A N 3.221 126.055 122.820 0.024 0.000 2.304 77 A HA 0.738 5.046 4.320 -0.020 0.000 0.314 77 A C -1.071 176.505 177.584 -0.013 0.000 1.187 77 A CA -0.392 51.650 52.037 0.009 0.000 0.810 77 A CB 0.950 19.970 19.000 0.034 0.000 1.183 77 A HN 0.457 nan 8.150 nan 0.000 0.487 78 L N 5.068 126.261 121.223 -0.051 0.000 2.371 78 L HA 0.377 4.705 4.340 -0.020 0.000 0.262 78 L C -2.210 174.632 176.870 -0.047 0.000 1.054 78 L CA -2.126 52.668 54.840 -0.077 0.000 0.924 78 L CB 0.886 42.829 42.059 -0.194 0.000 1.295 78 L HN 0.423 nan 8.230 nan 0.000 0.441 79 P HA 0.047 nan 4.420 nan 0.000 0.267 79 P C -0.468 176.837 177.300 0.008 0.000 1.205 79 P CA -0.280 62.830 63.100 0.018 0.000 0.765 79 P CB 0.667 32.393 31.700 0.043 0.000 0.828 80 D N 1.956 122.365 120.400 0.015 0.000 2.449 80 D HA 0.173 4.801 4.640 -0.020 0.000 0.236 80 D C 1.753 178.066 176.300 0.021 0.000 1.149 80 D CA 1.497 55.505 54.000 0.013 0.000 0.878 80 D CB 0.095 40.908 40.800 0.022 0.000 1.198 80 D HN 0.667 nan 8.370 nan 0.000 0.446 81 G N 1.166 109.975 108.800 0.014 0.000 2.779 81 G HA2 -0.300 3.648 3.960 -0.020 0.000 0.230 81 G HA3 -0.300 3.648 3.960 -0.020 0.000 0.230 81 G C 0.614 175.521 174.900 0.013 0.000 1.243 81 G CA 0.606 45.714 45.100 0.014 0.000 0.769 81 G HN 0.948 nan 8.290 nan 0.000 0.516 82 A N 1.519 124.348 122.820 0.015 0.000 2.448 82 A HA 0.583 4.891 4.320 -0.020 0.000 0.239 82 A C -0.664 176.928 177.584 0.012 0.000 1.080 82 A CA 0.322 52.368 52.037 0.015 0.000 0.779 82 A CB 0.390 19.402 19.000 0.019 0.000 1.026 82 A HN 0.417 nan 8.150 nan 0.000 0.499 83 P HA 0.206 nan 4.420 nan 0.000 0.262 83 P C -0.388 176.920 177.300 0.014 0.000 1.651 83 P CA 0.170 63.277 63.100 0.013 0.000 1.119 83 P CB 0.298 32.005 31.700 0.012 0.000 1.552 84 T N -0.185 114.378 114.554 0.015 0.000 2.942 84 T HA 0.753 5.091 4.350 -0.020 0.000 0.289 84 T C -0.626 174.080 174.700 0.010 0.000 1.044 84 T CA -0.645 61.465 62.100 0.018 0.000 1.023 84 T CB 2.091 70.975 68.868 0.027 0.000 1.123 84 T HN -0.021 nan 8.240 nan 0.000 0.512 85 A N 1.651 124.477 122.820 0.009 0.000 2.357 85 A HA 0.671 4.979 4.320 -0.020 0.000 0.295 85 A C -0.307 177.289 177.584 0.019 0.000 1.121 85 A CA -0.754 51.283 52.037 -0.000 0.000 0.742 85 A CB 0.921 19.909 19.000 -0.020 0.000 1.181 85 A HN 0.718 nan 8.150 nan 0.000 0.454 86 R N 2.626 123.146 120.500 0.034 0.000 2.265 86 R HA 0.462 4.790 4.340 -0.020 0.000 0.314 86 R C -1.077 175.264 176.300 0.068 0.000 1.053 86 R CA -0.279 55.859 56.100 0.063 0.000 0.931 86 R CB 0.832 31.171 30.300 0.064 0.000 1.024 86 R HN 0.458 nan 8.270 nan 0.000 0.457 87 V N 5.927 125.899 119.914 0.096 0.000 2.356 87 V HA 0.014 4.122 4.120 -0.020 0.000 0.258 87 V C 0.411 176.569 176.094 0.107 0.000 1.065 87 V CA 0.018 62.383 62.300 0.108 0.000 0.935 87 V CB 0.940 32.860 31.823 0.162 0.000 1.061 87 V HN 0.806 nan 8.190 nan 0.000 0.484 88 D N 2.882 123.340 120.400 0.096 0.000 2.317 88 D HA 0.005 4.633 4.640 -0.020 0.000 0.211 88 D C 0.852 177.210 176.300 0.098 0.000 0.966 88 D CA 0.924 54.977 54.000 0.088 0.000 0.876 88 D CB 0.416 41.271 40.800 0.092 0.000 0.927 88 D HN 0.701 nan 8.370 nan 0.000 0.519 89 Q N 0.081 119.956 119.800 0.126 0.000 2.364 89 Q HA 0.405 4.733 4.340 -0.020 0.000 0.257 89 Q C -2.142 173.957 176.000 0.165 0.000 0.956 89 Q CA -0.474 55.415 55.803 0.144 0.000 0.924 89 Q CB 1.359 30.217 28.738 0.200 0.000 1.413 89 Q HN 0.051 nan 8.270 nan 0.000 0.418 90 L N 5.362 126.674 121.223 0.149 0.000 2.568 90 L HA 0.600 4.929 4.340 -0.020 0.000 0.262 90 L C -2.283 174.637 176.870 0.083 0.000 0.980 90 L CA -0.589 54.352 54.840 0.168 0.000 0.882 90 L CB 1.452 43.660 42.059 0.248 0.000 1.198 90 L HN 0.710 nan 8.230 nan 0.000 0.425 91 L N 5.046 126.318 121.223 0.081 0.000 2.422 91 L HA 0.781 5.110 4.340 -0.020 0.000 0.264 91 L C -1.601 175.281 176.870 0.020 0.000 0.984 91 L CA -0.406 54.447 54.840 0.022 0.000 0.819 91 L CB 2.400 44.488 42.059 0.048 0.000 1.330 91 L HN 0.219 nan 8.230 nan 0.000 0.410 92 V N 3.627 123.521 119.914 -0.033 0.000 2.487 92 V HA 0.321 4.430 4.120 -0.020 0.000 0.298 92 V C -0.353 175.754 176.094 0.022 0.000 1.028 92 V CA -0.816 61.481 62.300 -0.005 0.000 0.860 92 V CB 1.326 33.112 31.823 -0.061 0.000 0.991 92 V HN 0.919 nan 8.190 nan 0.000 0.427 93 H N 8.330 127.386 119.070 -0.024 0.000 3.212 93 H HA -0.069 4.475 4.556 -0.020 0.000 0.292 93 H C -1.359 173.948 175.328 -0.035 0.000 0.922 93 H CA -0.096 55.938 56.048 -0.024 0.000 1.389 93 H CB 1.025 30.776 29.762 -0.017 0.000 1.321 93 H HN 0.431 nan 8.280 nan 0.000 0.563 94 P HA -0.091 nan 4.420 nan 0.000 0.222 94 P C 0.977 178.320 177.300 0.071 0.000 1.147 94 P CA 1.621 64.668 63.100 -0.089 0.000 0.790 94 P CB 0.191 31.795 31.700 -0.161 0.000 0.780 95 G N -0.413 108.605 108.800 0.364 0.000 3.233 95 G HA2 -0.007 3.941 3.960 -0.020 0.000 0.227 95 G HA3 -0.007 3.941 3.960 -0.020 0.000 0.227 95 G C 1.091 176.087 174.900 0.161 0.000 1.175 95 G CA -0.142 45.126 45.100 0.280 0.000 0.781 95 G HN 0.122 nan 8.290 nan 0.000 0.542 96 R N 0.481 121.075 120.500 0.157 0.000 2.615 96 R HA 0.184 4.512 4.340 -0.020 0.000 0.448 96 R C 0.063 176.378 176.300 0.024 0.000 1.009 96 R CA -0.379 55.748 56.100 0.044 0.000 1.111 96 R CB 0.434 30.731 30.300 -0.005 0.000 1.461 96 R HN 0.224 nan 8.270 nan 0.000 0.587 97 R N 1.240 121.751 120.500 0.018 0.000 2.582 97 R HA 0.296 4.625 4.340 -0.020 0.000 0.271 97 R C 0.362 176.653 176.300 -0.015 0.000 1.078 97 R CA -0.530 55.558 56.100 -0.019 0.000 1.127 97 R CB 0.652 30.929 30.300 -0.039 0.000 1.038 97 R HN -0.046 nan 8.270 nan 0.000 0.500 98 R N 0.550 121.036 120.500 -0.023 0.000 3.762 98 R HA -0.145 4.183 4.340 -0.020 0.000 0.328 98 R C -0.145 176.159 176.300 0.007 0.000 1.164 98 R CA 0.819 56.917 56.100 -0.003 0.000 0.861 98 R CB -1.516 28.782 30.300 -0.002 0.000 1.408 98 R HN 0.736 nan 8.270 nan 0.000 0.502 99 R N -0.275 120.229 120.500 0.007 0.000 2.613 99 R HA 0.264 4.592 4.340 -0.020 0.000 0.361 99 R C 1.108 177.425 176.300 0.028 0.000 1.072 99 R CA 0.459 56.567 56.100 0.013 0.000 1.089 99 R CB 0.854 31.156 30.300 0.003 0.000 1.343 99 R HN 0.322 nan 8.270 nan 0.000 0.571 100 G N 1.319 110.144 108.800 0.043 0.000 2.143 100 G HA2 -0.291 3.658 3.960 -0.020 0.000 0.248 100 G HA3 -0.291 3.658 3.960 -0.020 0.000 0.248 100 G C 0.764 175.717 174.900 0.089 0.000 0.991 100 G CA 0.340 45.487 45.100 0.077 0.000 0.689 100 G HN 0.355 nan 8.290 nan 0.000 0.522 101 I N 0.637 121.238 120.570 0.052 0.000 2.252 101 I HA -0.001 4.157 4.170 -0.020 0.000 0.245 101 I C 3.007 179.192 176.117 0.113 0.000 1.102 101 I CA 1.467 62.800 61.300 0.056 0.000 1.385 101 I CB -0.559 37.445 38.000 0.007 0.000 1.064 101 I HN 0.248 nan 8.210 nan 0.000 0.414 102 G N 0.847 109.686 108.800 0.065 0.000 2.476 102 G HA2 -0.303 3.645 3.960 -0.020 0.000 0.218 102 G HA3 -0.303 3.645 3.960 -0.020 0.000 0.218 102 G C 1.812 176.993 174.900 0.467 0.000 1.164 102 G CA 0.788 45.942 45.100 0.090 0.000 0.768 102 G HN 0.284 nan 8.290 nan 0.000 0.560 103 R N 0.499 121.247 120.500 0.414 0.000 2.115 103 R HA 0.072 4.400 4.340 -0.020 0.000 0.230 103 R C 2.801 179.307 176.300 0.342 0.000 1.111 103 R CA 1.281 57.601 56.100 0.368 0.000 0.976 103 R CB -0.265 30.170 30.300 0.224 0.000 0.870 103 R HN 0.328 nan 8.270 nan 0.000 0.445 104 A N 0.839 123.838 122.820 0.299 0.000 1.897 104 A HA -0.053 4.255 4.320 -0.020 0.000 0.215 104 A C 2.120 179.944 177.584 0.400 0.000 1.181 104 A CA 0.744 52.974 52.037 0.322 0.000 0.620 104 A CB -0.372 18.832 19.000 0.340 0.000 0.821 104 A HN 0.293 nan 8.150 nan 0.000 0.443 105 L N -1.486 119.995 121.223 0.429 0.000 2.042 105 L HA -0.223 4.105 4.340 -0.020 0.000 0.210 105 L C 2.631 179.712 176.870 0.352 0.000 1.076 105 L CA 1.583 56.683 54.840 0.433 0.000 0.749 105 L CB -0.508 41.773 42.059 0.370 0.000 0.893 105 L HN 0.799 nan 8.230 nan 0.000 0.432 106 W N 1.015 122.435 121.300 0.200 0.000 2.388 106 W HA -0.163 4.488 4.660 -0.015 0.000 0.294 106 W C 2.363 178.903 176.519 0.035 0.000 1.212 106 W CA 1.367 58.780 57.345 0.113 0.000 1.271 106 W CB 0.050 29.558 29.460 0.079 0.000 1.126 106 W HN 0.168 nan 8.180 nan 0.000 0.535 107 A N -0.136 122.758 122.820 0.122 0.000 1.902 107 A HA -0.278 4.030 4.320 -0.020 0.000 0.217 107 A C 1.998 179.481 177.584 -0.169 0.000 1.181 107 A CA 1.821 53.834 52.037 -0.040 0.000 0.623 107 A CB -1.670 17.354 19.000 0.040 0.000 0.818 107 A HN 0.541 nan 8.150 nan 0.000 0.443 108 H N -0.340 118.543 119.070 -0.312 0.000 2.290 108 H HA -0.149 4.393 4.556 -0.024 0.000 0.298 108 H C 2.448 177.519 175.328 -0.428 0.000 1.087 108 H CA 1.402 57.151 56.048 -0.497 0.000 1.291 108 H CB -0.053 29.288 29.762 -0.701 0.000 1.369 108 H HN 0.462 nan 8.280 nan 0.000 0.492 109 A N 1.401 124.004 122.820 -0.361 0.000 1.884 109 A HA -0.279 4.029 4.320 -0.020 0.000 0.219 109 A C 2.483 179.776 177.584 -0.484 0.000 1.197 109 A CA 2.199 53.979 52.037 -0.429 0.000 0.637 109 A CB -0.702 18.047 19.000 -0.419 0.000 0.827 109 A HN 0.489 nan 8.150 nan 0.000 0.450 110 R N -0.913 119.244 120.500 -0.570 0.000 2.120 110 R HA -0.132 4.196 4.340 -0.020 0.000 0.234 110 R C 2.283 178.398 176.300 -0.308 0.000 1.123 110 R CA 1.461 57.297 56.100 -0.439 0.000 0.975 110 R CB -0.287 29.758 30.300 -0.424 0.000 0.866 110 R HN 0.795 nan 8.270 nan 0.000 0.446 111 E N 0.910 120.916 120.200 -0.323 0.000 2.051 111 E HA -0.161 4.178 4.350 -0.020 0.000 0.192 111 E C 1.863 178.265 176.600 -0.329 0.000 0.991 111 E CA 0.957 57.183 56.400 -0.290 0.000 0.799 111 E CB 0.034 29.556 29.700 -0.296 0.000 0.748 111 E HN 0.241 nan 8.360 nan 0.000 0.449 112 L N 0.234 121.197 121.223 -0.432 0.000 2.017 112 L HA -0.186 4.142 4.340 -0.020 0.000 0.208 112 L C 2.651 179.414 176.870 -0.178 0.000 1.073 112 L CA 1.137 55.759 54.840 -0.363 0.000 0.745 112 L CB -0.575 41.252 42.059 -0.386 0.000 0.894 112 L HN 0.218 nan 8.230 nan 0.000 0.432 113 A N 0.108 122.837 122.820 -0.152 0.000 1.865 113 A HA -0.283 4.026 4.320 -0.020 0.000 0.217 113 A C 2.367 179.909 177.584 -0.069 0.000 1.191 113 A CA 2.039 54.034 52.037 -0.069 0.000 0.623 113 A CB -0.644 18.282 19.000 -0.122 0.000 0.826 113 A HN 0.280 nan 8.150 nan 0.000 0.444 114 R N -0.417 120.008 120.500 -0.124 0.000 2.113 114 R HA -0.208 4.121 4.340 -0.020 0.000 0.244 114 R C 2.365 178.593 176.300 -0.119 0.000 1.142 114 R CA 2.172 58.207 56.100 -0.109 0.000 0.953 114 R CB -0.265 29.960 30.300 -0.125 0.000 0.860 114 R HN 0.657 nan 8.270 nan 0.000 0.438 115 K N -0.761 119.521 120.400 -0.197 0.000 2.148 115 K HA -0.147 4.161 4.320 -0.020 0.000 0.204 115 K C 0.807 177.257 176.600 -0.249 0.000 1.050 115 K CA 1.328 57.461 56.287 -0.257 0.000 0.942 115 K CB 0.101 32.367 32.500 -0.389 0.000 0.724 115 K HN 0.343 nan 8.250 nan 0.000 0.446 116 H N 0.782 119.817 119.070 -0.059 0.000 2.519 116 H HA 0.070 4.607 4.556 -0.030 0.000 0.289 116 H C -0.421 174.886 175.328 -0.034 0.000 1.040 116 H CA 0.204 56.228 56.048 -0.040 0.000 1.165 116 H CB 0.271 30.009 29.762 -0.040 0.000 1.462 116 H HN 0.288 nan 8.280 nan 0.000 0.555 117 D N 0.869 121.295 120.400 0.043 0.000 2.723 117 D HA -0.182 4.446 4.640 -0.020 0.000 0.236 117 D C -0.201 176.114 176.300 0.026 0.000 1.138 117 D CA 0.565 54.579 54.000 0.022 0.000 0.676 117 D CB -0.741 40.074 40.800 0.026 0.000 1.069 117 D HN 0.343 nan 8.370 nan 0.000 0.430 118 R N -0.980 119.534 120.500 0.023 0.000 2.460 118 R HA 0.530 4.858 4.340 -0.020 0.000 0.303 118 R C 1.789 178.085 176.300 -0.007 0.000 0.968 118 R CA -0.077 56.029 56.100 0.011 0.000 0.889 118 R CB 1.058 31.366 30.300 0.014 0.000 1.123 118 R HN 0.076 nan 8.270 nan 0.000 0.455 119 T N -2.990 111.564 114.554 -0.000 0.000 3.051 119 T HA 0.044 4.382 4.350 -0.020 0.000 0.255 119 T C 0.763 175.467 174.700 0.007 0.000 1.085 119 T CA 0.482 62.582 62.100 -0.001 0.000 1.109 119 T CB 0.104 68.976 68.868 0.006 0.000 0.921 119 T HN 0.610 nan 8.240 nan 0.000 0.488 120 T N 0.026 114.588 114.554 0.014 0.000 2.903 120 T HA 0.727 5.065 4.350 -0.020 0.000 0.299 120 T C -1.304 173.413 174.700 0.029 0.000 1.093 120 T CA -0.992 61.130 62.100 0.036 0.000 1.002 120 T CB 1.863 70.767 68.868 0.060 0.000 1.127 120 T HN 0.034 nan 8.240 nan 0.000 0.488 121 L N 2.527 123.783 121.223 0.053 0.000 2.334 121 L HA 0.787 5.115 4.340 -0.020 0.000 0.276 121 L C 0.663 177.627 176.870 0.157 0.000 1.014 121 L CA -0.252 54.618 54.840 0.051 0.000 0.815 121 L CB 2.296 44.323 42.059 -0.054 0.000 1.268 121 L HN 1.139 nan 8.230 nan 0.000 0.428 122 T N -0.082 114.565 114.554 0.155 0.000 2.924 122 T HA 0.998 5.336 4.350 -0.020 0.000 0.291 122 T C -0.679 174.158 174.700 0.228 0.000 1.045 122 T CA -0.646 61.580 62.100 0.210 0.000 1.015 122 T CB 2.183 71.147 68.868 0.161 0.000 1.103 122 T HN 0.875 nan 8.240 nan 0.000 0.496 123 A N 1.058 124.048 122.820 0.285 0.000 2.612 123 A HA 0.732 5.040 4.320 -0.020 0.000 0.293 123 A C -0.512 177.240 177.584 0.281 0.000 1.075 123 A CA -0.969 51.210 52.037 0.236 0.000 0.680 123 A CB 1.367 20.482 19.000 0.192 0.000 1.279 123 A HN 0.882 nan 8.150 nan 0.000 0.411 124 T N 1.115 115.771 114.554 0.169 0.000 2.771 124 T HA 0.593 4.932 4.350 -0.020 0.000 0.281 124 T C -0.752 173.933 174.700 -0.025 0.000 0.982 124 T CA -0.308 61.853 62.100 0.102 0.000 0.978 124 T CB 1.155 70.027 68.868 0.006 0.000 0.930 124 T HN 0.683 nan 8.240 nan 0.000 0.447 125 V N 3.855 123.782 119.914 0.021 0.000 2.531 125 V HA 0.368 4.476 4.120 -0.020 0.000 0.301 125 V C -0.053 176.085 176.094 0.074 0.000 1.034 125 V CA -0.882 61.417 62.300 -0.002 0.000 0.865 125 V CB 2.089 33.874 31.823 -0.063 0.000 0.995 125 V HN 0.707 nan 8.190 nan 0.000 0.424 126 V N 5.477 125.426 119.914 0.058 0.000 2.455 126 V HA 0.384 4.492 4.120 -0.020 0.000 0.273 126 V C 0.229 176.422 176.094 0.164 0.000 1.045 126 V CA 0.078 62.477 62.300 0.165 0.000 0.976 126 V CB 0.651 32.583 31.823 0.182 0.000 0.993 126 V HN 0.967 nan 8.190 nan 0.000 0.475 127 E N 2.340 122.652 120.200 0.187 0.000 2.445 127 E HA 0.496 4.834 4.350 -0.020 0.000 0.273 127 E C -0.993 175.673 176.600 0.109 0.000 0.961 127 E CA -0.905 55.582 56.400 0.144 0.000 0.807 127 E CB 2.021 31.817 29.700 0.161 0.000 1.362 127 E HN 0.529 nan 8.360 nan 0.000 0.453 128 S N 0.606 116.346 115.700 0.067 0.000 2.592 128 S HA 0.283 4.741 4.470 -0.020 0.000 0.271 128 S C -0.529 174.077 174.600 0.011 0.000 1.326 128 S CA -0.527 57.686 58.200 0.022 0.000 1.024 128 S CB 0.372 63.575 63.200 0.004 0.000 0.921 128 S HN 0.226 nan 8.310 nan 0.000 0.527 129 L N 3.886 125.097 121.223 -0.021 0.000 2.287 129 L HA 0.419 4.747 4.340 -0.020 0.000 0.287 129 L C -1.735 175.114 176.870 -0.036 0.000 1.022 129 L CA -2.101 52.723 54.840 -0.028 0.000 0.814 129 L CB 1.031 43.065 42.059 -0.042 0.000 1.217 129 L HN 0.361 nan 8.230 nan 0.000 0.420 130 P HA -0.291 nan 4.420 nan 0.000 0.225 130 P C 1.302 178.583 177.300 -0.032 0.000 1.154 130 P CA 2.220 65.305 63.100 -0.024 0.000 0.933 130 P CB 0.119 31.807 31.700 -0.019 0.000 0.790 131 S N -0.764 114.913 115.700 -0.038 0.000 2.436 131 S HA -0.014 4.444 4.470 -0.020 0.000 0.208 131 S C 1.578 176.144 174.600 -0.057 0.000 1.063 131 S CA 0.753 58.928 58.200 -0.041 0.000 1.120 131 S CB -1.971 61.205 63.200 -0.040 0.000 1.053 131 S HN 0.320 nan 8.310 nan 0.000 0.407 132 G N 3.448 112.201 108.800 -0.079 0.000 2.846 132 G HA2 0.337 4.286 3.960 -0.020 0.000 0.257 132 G HA3 0.337 4.286 3.960 -0.020 0.000 0.257 132 G C -2.380 172.416 174.900 -0.174 0.000 1.253 132 G CA -0.632 44.383 45.100 -0.141 0.000 0.918 132 G HN 0.524 nan 8.290 nan 0.000 0.597 133 P HA 0.300 nan 4.420 nan 0.000 0.271 133 P C 0.078 177.276 177.300 -0.169 0.000 1.216 133 P CA 0.048 63.020 63.100 -0.213 0.000 0.776 133 P CB 0.676 32.203 31.700 -0.288 0.000 0.881 134 A N 4.066 126.834 122.820 -0.087 0.000 2.587 134 A HA 0.026 4.334 4.320 -0.020 0.000 0.235 134 A C 0.509 178.074 177.584 -0.031 0.000 1.044 134 A CA 0.379 52.389 52.037 -0.046 0.000 0.754 134 A CB -0.366 18.621 19.000 -0.022 0.000 0.968 134 A HN 0.497 nan 8.150 nan 0.000 0.509 135 Q N 1.053 120.852 119.800 -0.001 0.000 2.301 135 Q HA 0.223 4.552 4.340 -0.020 0.000 0.267 135 Q C -0.628 175.396 176.000 0.039 0.000 1.035 135 Q CA -0.831 54.991 55.803 0.033 0.000 0.856 135 Q CB 1.432 30.208 28.738 0.064 0.000 1.337 135 Q HN 0.834 nan 8.270 nan 0.000 0.450 136 D N 3.180 123.606 120.400 0.043 0.000 2.581 136 D HA -0.058 4.570 4.640 -0.020 0.000 0.238 136 D C -1.438 174.884 176.300 0.035 0.000 1.145 136 D CA -0.628 53.391 54.000 0.032 0.000 0.866 136 D CB 0.768 41.584 40.800 0.026 0.000 1.151 136 D HN 0.214 nan 8.370 nan 0.000 0.500 137 P HA 0.092 nan 4.420 nan 0.000 0.249 137 P C 1.270 178.588 177.300 0.030 0.000 1.229 137 P CA 0.079 63.204 63.100 0.041 0.000 0.788 137 P CB 0.293 32.018 31.700 0.041 0.000 1.072 138 G N 2.421 111.229 108.800 0.014 0.000 2.514 138 G HA2 -0.209 3.739 3.960 -0.020 0.000 0.217 138 G HA3 -0.209 3.739 3.960 -0.020 0.000 0.217 138 G C -0.715 174.184 174.900 -0.001 0.000 1.198 138 G CA 0.953 46.054 45.100 0.003 0.000 0.780 138 G HN 0.254 nan 8.290 nan 0.000 0.565 139 P HA -0.100 nan 4.420 nan 0.000 0.216 139 P C 2.229 179.459 177.300 -0.118 0.000 1.153 139 P CA 2.156 65.229 63.100 -0.046 0.000 0.858 139 P CB -0.220 31.448 31.700 -0.053 0.000 0.789 140 A N -0.177 122.591 122.820 -0.086 0.000 1.902 140 A HA -0.125 4.183 4.320 -0.020 0.000 0.217 140 A C 2.340 179.843 177.584 -0.135 0.000 1.181 140 A CA 2.231 54.198 52.037 -0.118 0.000 0.623 140 A CB -1.591 17.524 19.000 0.191 0.000 0.818 140 A HN 0.201 nan 8.150 nan 0.000 0.443 141 A N -1.126 121.680 122.820 -0.024 0.000 1.902 141 A HA -0.032 4.276 4.320 -0.020 0.000 0.217 141 A C 2.029 179.574 177.584 -0.066 0.000 1.181 141 A CA 1.614 53.644 52.037 -0.011 0.000 0.623 141 A CB -0.783 18.229 19.000 0.020 0.000 0.818 141 A HN 0.690 nan 8.150 nan 0.000 0.443 142 F N 1.275 121.100 119.950 -0.208 0.000 2.091 142 F HA -0.222 4.292 4.527 -0.021 0.000 0.299 142 F C 2.504 178.055 175.800 -0.414 0.000 1.103 142 F CA 1.356 59.198 58.000 -0.263 0.000 1.228 142 F CB -0.662 38.197 39.000 -0.236 0.000 0.984 142 F HN 0.258 nan 8.300 nan 0.000 0.477 143 A N 0.396 122.842 122.820 -0.624 0.000 1.858 143 A HA -0.056 4.252 4.320 -0.020 0.000 0.216 143 A C 2.466 179.621 177.584 -0.716 0.000 1.190 143 A CA 2.109 53.559 52.037 -0.979 0.000 0.617 143 A CB -1.673 16.377 19.000 -1.583 0.000 0.827 143 A HN 0.554 nan 8.150 nan 0.000 0.443 144 A N -0.148 122.435 122.820 -0.396 0.000 1.908 144 A HA 0.288 4.596 4.320 -0.020 0.000 0.218 144 A C 1.752 179.178 177.584 -0.263 0.000 1.181 144 A CA 1.632 53.599 52.037 -0.117 0.000 0.627 144 A CB -1.123 17.907 19.000 0.050 0.000 0.818 144 A HN 1.133 nan 8.150 nan 0.000 0.445 148 A N 0.311 123.011 122.820 -0.201 0.000 2.287 148 A HA 0.830 5.138 4.320 -0.020 0.000 0.273 148 A C -0.282 177.327 177.584 0.042 0.000 1.091 148 A CA -0.092 51.994 52.037 0.082 0.000 0.817 148 A CB 0.543 19.587 19.000 0.072 0.000 1.069 148 A HN 0.479 nan 8.150 nan 0.000 0.492 149 H N -0.519 118.764 119.070 0.355 0.000 2.821 149 H HA 0.487 5.031 4.556 -0.020 0.000 0.373 149 H C -0.355 174.882 175.328 -0.151 0.000 1.165 149 H CA -0.747 55.355 56.048 0.090 0.000 1.154 149 H CB 0.963 30.735 29.762 0.017 0.000 1.765 149 H HN 0.678 nan 8.280 nan 0.000 0.549 150 R N 1.268 121.409 120.500 -0.599 0.000 2.489 150 R HA 0.178 4.506 4.340 -0.020 0.000 0.287 150 R C 0.178 176.352 176.300 -0.210 0.000 1.053 150 R CA -0.068 55.606 56.100 -0.711 0.000 1.036 150 R CB 0.464 30.299 30.300 -0.775 0.000 0.966 150 R HN 0.827 nan 8.270 nan 0.000 0.432 151 S N 0.681 116.342 115.700 -0.066 0.000 2.655 151 S HA 0.038 4.496 4.470 -0.020 0.000 0.265 151 S C 0.563 175.179 174.600 0.027 0.000 1.240 151 S CA -0.724 57.499 58.200 0.039 0.000 0.986 151 S CB 1.378 64.656 63.200 0.130 0.000 0.985 151 S HN 0.607 nan 8.310 nan 0.000 0.562 152 D N -0.335 120.088 120.400 0.038 0.000 2.328 152 D HA 0.241 4.869 4.640 -0.020 0.000 0.226 152 D C 0.140 176.478 176.300 0.063 0.000 1.066 152 D CA -0.194 53.826 54.000 0.032 0.000 0.861 152 D CB -0.435 40.374 40.800 0.016 0.000 0.912 152 D HN 0.554 nan 8.370 nan 0.000 0.521 153 I N 2.301 122.937 120.570 0.111 0.000 2.588 153 I HA 0.143 4.301 4.170 -0.020 0.000 0.283 153 I C -1.699 174.546 176.117 0.213 0.000 1.119 153 I CA -1.664 59.727 61.300 0.152 0.000 1.419 153 I CB 0.551 38.654 38.000 0.173 0.000 1.394 153 I HN -0.049 nan 8.210 nan 0.000 0.562 154 P HA 0.168 nan 4.420 nan 0.000 0.271 154 P C -0.481 176.993 177.300 0.289 0.000 1.216 154 P CA -0.278 62.928 63.100 0.177 0.000 0.771 154 P CB 0.962 32.738 31.700 0.128 0.000 0.864 155 A N 3.137 126.054 122.820 0.161 0.000 2.267 155 A HA 0.596 4.904 4.320 -0.020 0.000 0.271 155 A C 0.724 178.372 177.584 0.106 0.000 1.131 155 A CA -0.026 52.035 52.037 0.040 0.000 0.818 155 A CB -0.392 18.564 19.000 -0.073 0.000 1.118 155 A HN 0.607 nan 8.150 nan 0.000 0.501 156 G N -0.658 108.159 108.800 0.028 0.000 2.332 156 G HA2 0.500 4.448 3.960 -0.020 0.000 0.310 156 G HA3 0.500 4.448 3.960 -0.020 0.000 0.310 156 G C -0.427 174.432 174.900 -0.069 0.000 1.123 156 G CA -0.176 44.970 45.100 0.077 0.000 0.873 156 G HN 0.599 nan 8.290 nan 0.000 0.460 157 T N 2.365 116.856 114.554 -0.105 0.000 2.747 157 T HA 0.182 4.520 4.350 -0.020 0.000 0.301 157 T C -0.044 174.520 174.700 -0.227 0.000 0.952 157 T CA -0.026 61.991 62.100 -0.138 0.000 0.983 157 T CB -0.035 68.763 68.868 -0.117 0.000 0.930 157 T HN 0.560 nan 8.240 nan 0.000 0.494 158 H N 3.731 122.533 119.070 -0.446 0.000 2.562 158 H HA 0.339 4.883 4.556 -0.019 0.000 0.314 158 H C -0.323 174.813 175.328 -0.320 0.000 1.079 158 H CA -0.714 54.946 56.048 -0.647 0.000 1.349 158 H CB 0.761 29.896 29.762 -1.045 0.000 1.432 158 H HN 0.584 nan 8.280 nan 0.000 0.479 159 Q N 3.944 123.438 119.800 -0.511 0.000 2.399 159 Q HA 0.269 4.597 4.340 -0.020 0.000 0.276 159 Q C -1.415 174.308 176.000 -0.462 0.000 1.098 159 Q CA -0.744 54.883 55.803 -0.294 0.000 0.827 159 Q CB 2.500 31.182 28.738 -0.093 0.000 1.386 159 Q HN 0.534 nan 8.270 nan 0.000 0.443 160 W N 1.679 122.964 121.300 -0.026 0.000 2.702 160 W HA 0.559 5.206 4.660 -0.020 0.000 0.331 160 W C -1.250 175.205 176.519 -0.107 0.000 1.049 160 W CA -0.694 56.620 57.345 -0.053 0.000 1.230 160 W CB 1.393 30.739 29.460 -0.191 0.000 1.408 160 W HN 0.411 nan 8.180 nan 0.000 0.492 161 L N 4.157 125.344 121.223 -0.060 0.000 2.305 161 L HA 0.510 4.838 4.340 -0.020 0.000 0.284 161 L C -0.848 175.933 176.870 -0.149 0.000 1.013 161 L CA -0.164 54.435 54.840 -0.403 0.000 0.819 161 L CB 0.986 42.377 42.059 -1.112 0.000 1.227 161 L HN 0.293 nan 8.230 nan 0.000 0.417 162 D N 4.597 124.933 120.400 -0.107 0.000 2.441 162 D HA 0.171 4.799 4.640 -0.020 0.000 0.231 162 D C 0.600 176.854 176.300 -0.076 0.000 1.073 162 D CA -0.397 53.554 54.000 -0.081 0.000 0.850 162 D CB 1.263 42.018 40.800 -0.074 0.000 1.062 162 D HN 0.500 nan 8.370 nan 0.000 0.524 163 L N 3.066 124.235 121.223 -0.090 0.000 2.456 163 L HA 0.004 4.332 4.340 -0.020 0.000 0.224 163 L C 1.358 178.185 176.870 -0.072 0.000 1.148 163 L CA 0.999 55.791 54.840 -0.080 0.000 0.825 163 L CB -0.469 41.536 42.059 -0.089 0.000 0.937 163 L HN 0.395 nan 8.230 nan 0.000 0.450 164 D N -1.124 119.233 120.400 -0.073 0.000 2.347 164 D HA 0.010 4.638 4.640 -0.020 0.000 0.213 164 D C 2.096 178.368 176.300 -0.046 0.000 0.985 164 D CA 0.497 54.458 54.000 -0.064 0.000 0.879 164 D CB 0.331 41.088 40.800 -0.072 0.000 0.919 164 D HN 0.285 nan 8.370 nan 0.000 0.526 165 R N -1.256 119.226 120.500 -0.029 0.000 2.316 165 R HA 0.140 4.468 4.340 -0.020 0.000 0.201 165 R C 0.091 176.421 176.300 0.051 0.000 0.888 165 R CA -0.060 56.039 56.100 -0.001 0.000 1.041 165 R CB 0.887 31.185 30.300 -0.003 0.000 1.115 165 R HN 0.097 nan 8.270 nan 0.000 0.559 166 H N -0.108 118.917 119.070 -0.074 0.000 2.865 166 H HA 0.219 4.763 4.556 -0.020 0.000 0.362 166 H C -1.876 173.404 175.328 -0.081 0.000 1.114 166 H CA -0.916 55.088 56.048 -0.073 0.000 1.208 166 H CB 1.785 31.498 29.762 -0.082 0.000 1.727 166 H HN -0.194 nan 8.280 nan 0.000 0.534 167 D N 5.830 125.848 120.400 -0.636 0.000 2.464 167 D HA 0.256 4.884 4.640 -0.020 0.000 0.243 167 D C -1.832 174.193 176.300 -0.459 0.000 1.104 167 D CA -2.441 51.313 54.000 -0.411 0.000 0.883 167 D CB 1.723 42.373 40.800 -0.250 0.000 1.050 167 D HN 0.334 nan 8.370 nan 0.000 0.524 168 P HA -0.078 nan 4.420 nan 0.000 0.223 168 P C 0.974 178.241 177.300 -0.055 0.000 1.151 168 P CA 0.182 63.259 63.100 -0.038 0.000 0.787 168 P CB 0.474 32.203 31.700 0.049 0.000 0.788 169 L N -0.905 120.270 121.223 -0.081 0.000 2.629 169 L HA 0.281 4.609 4.340 -0.020 0.000 0.230 169 L C 2.116 178.946 176.870 -0.066 0.000 1.151 169 L CA -0.431 54.376 54.840 -0.055 0.000 0.924 169 L CB -1.731 40.300 42.059 -0.048 0.000 1.137 169 L HN -0.121 nan 8.230 nan 0.000 0.457 170 A N -0.635 122.126 122.820 -0.098 0.000 1.883 170 A HA -0.180 4.128 4.320 -0.020 0.000 0.217 170 A C 1.682 179.233 177.584 -0.055 0.000 1.186 170 A CA 1.796 53.778 52.037 -0.092 0.000 0.624 170 A CB -0.258 18.667 19.000 -0.124 0.000 0.822 170 A HN 0.393 nan 8.150 nan 0.000 0.444 171 D N -0.583 119.792 120.400 -0.041 0.000 2.328 171 D HA 0.350 4.978 4.640 -0.020 0.000 0.226 171 D C 1.184 177.473 176.300 -0.017 0.000 1.066 171 D CA 1.121 55.107 54.000 -0.023 0.000 0.861 171 D CB -0.135 40.657 40.800 -0.013 0.000 0.912 171 D HN 0.637 nan 8.370 nan 0.000 0.521 172 G N 0.165 108.951 108.800 -0.022 0.000 2.681 172 G HA2 -0.258 3.690 3.960 -0.020 0.000 0.220 172 G HA3 -0.258 3.690 3.960 -0.020 0.000 0.220 172 G C -0.263 174.634 174.900 -0.007 0.000 1.353 172 G CA -0.515 44.577 45.100 -0.015 0.000 0.872 172 G HN 0.125 nan 8.290 nan 0.000 0.557 173 V N 2.883 122.796 119.914 -0.001 0.000 2.530 173 V HA 0.435 4.543 4.120 -0.020 0.000 0.282 173 V C -0.955 175.143 176.094 0.006 0.000 1.048 173 V CA -0.508 61.795 62.300 0.005 0.000 0.997 173 V CB 0.915 32.742 31.823 0.008 0.000 0.987 173 V HN 0.767 nan 8.190 nan 0.000 0.477 174 P HA 0.252 nan 4.420 nan 0.000 0.270 174 P C -0.426 176.881 177.300 0.012 0.000 1.227 174 P CA -0.276 62.830 63.100 0.010 0.000 0.788 174 P CB 0.402 32.109 31.700 0.011 0.000 0.926 175 A N 1.431 124.260 122.820 0.015 0.000 2.440 175 A HA 0.290 4.598 4.320 -0.020 0.000 0.251 175 A C 0.061 177.658 177.584 0.022 0.000 1.089 175 A CA -0.520 51.528 52.037 0.019 0.000 0.779 175 A CB -0.225 18.788 19.000 0.022 0.000 1.022 175 A HN 0.387 nan 8.150 nan 0.000 0.492 176 V N 5.354 125.285 119.914 0.027 0.000 2.540 176 V HA 0.138 4.246 4.120 -0.020 0.000 0.297 176 V C -1.423 174.704 176.094 0.054 0.000 1.024 176 V CA -0.729 61.592 62.300 0.036 0.000 1.105 176 V CB -0.043 31.813 31.823 0.055 0.000 0.938 176 V HN 0.908 nan 8.190 nan 0.000 0.482 177 P HA 0.278 nan 4.420 nan 0.000 0.271 177 P C -0.221 177.173 177.300 0.156 0.000 1.218 177 P CA -0.289 62.858 63.100 0.077 0.000 0.780 177 P CB 0.685 32.400 31.700 0.025 0.000 0.901 178 A N 1.858 124.752 122.820 0.123 0.000 2.603 178 A HA 0.323 4.632 4.320 -0.020 0.000 0.235 178 A C 1.561 179.227 177.584 0.136 0.000 1.035 178 A CA 0.965 53.066 52.037 0.107 0.000 0.755 178 A CB -1.462 17.581 19.000 0.072 0.000 0.954 178 A HN 1.057 nan 8.150 nan 0.000 0.511 179 G N 0.452 109.265 108.800 0.023 0.000 2.199 179 G HA2 -0.253 3.695 3.960 -0.020 0.000 0.254 179 G HA3 -0.253 3.695 3.960 -0.020 0.000 0.254 179 G C -0.034 174.674 174.900 -0.320 0.000 0.982 179 G CA 0.829 45.830 45.100 -0.166 0.000 0.632 179 G HN 0.996 nan 8.290 nan 0.000 0.529 180 Y N 0.491 120.780 120.300 -0.018 0.000 2.549 180 Y HA 0.760 5.298 4.550 -0.020 0.000 0.339 180 Y C 0.590 176.485 175.900 -0.008 0.000 1.053 180 Y CA -0.481 57.617 58.100 -0.002 0.000 1.105 180 Y CB 2.343 40.810 38.460 0.012 0.000 1.258 180 Y HN 0.134 nan 8.280 nan 0.000 0.478 181 S N 1.089 116.882 115.700 0.155 0.000 2.632 181 S HA 0.683 5.141 4.470 -0.020 0.000 0.289 181 S C -1.307 173.348 174.600 0.092 0.000 1.115 181 S CA -0.869 57.387 58.200 0.094 0.000 0.889 181 S CB 1.368 64.602 63.200 0.056 0.000 1.116 181 S HN 0.416 nan 8.310 nan 0.000 0.486 182 L N 2.069 123.327 121.223 0.059 0.000 2.325 182 L HA 0.786 5.114 4.340 -0.020 0.000 0.278 182 L C -0.542 176.351 176.870 0.040 0.000 1.023 182 L CA -0.838 54.026 54.840 0.040 0.000 0.811 182 L CB 1.573 43.639 42.059 0.012 0.000 1.249 182 L HN 0.519 nan 8.230 nan 0.000 0.431 183 V N -0.936 119.004 119.914 0.043 0.000 3.102 183 V HA 0.914 5.023 4.120 -0.020 0.000 0.312 183 V C -0.324 175.794 176.094 0.040 0.000 1.135 183 V CA -0.527 61.826 62.300 0.088 0.000 1.022 183 V CB 1.900 33.840 31.823 0.195 0.000 1.056 183 V HN 0.843 nan 8.190 nan 0.000 0.436 184 T N -0.915 113.684 114.554 0.074 0.000 2.883 184 T HA 0.911 5.250 4.350 -0.020 0.000 0.296 184 T C -1.125 173.755 174.700 0.299 0.000 1.117 184 T CA -0.347 61.743 62.100 -0.016 0.000 1.006 184 T CB 2.147 70.775 68.868 -0.401 0.000 1.191 184 T HN 2.045 nan 8.240 nan 0.000 0.508 185 W N -0.687 120.747 121.300 0.224 0.000 3.005 185 W HA 0.797 5.444 4.660 -0.020 0.000 0.343 185 W C -0.062 176.632 176.519 0.290 0.000 1.243 185 W CA -0.815 56.654 57.345 0.206 0.000 1.186 185 W CB 0.529 30.067 29.460 0.131 0.000 1.453 185 W HN 0.956 nan 8.180 nan 0.000 0.575 186 G N -0.004 109.083 108.800 0.478 0.000 3.182 186 G HA2 0.353 4.301 3.960 -0.020 0.000 0.167 186 G HA3 0.353 4.301 3.960 -0.020 0.000 0.167 186 G C 0.782 175.893 174.900 0.352 0.000 1.537 186 G CA 0.344 45.589 45.100 0.241 0.000 1.046 186 G HN 0.964 nan 8.290 nan 0.000 0.580 187 T N -1.164 113.485 114.554 0.159 0.000 2.962 187 T HA 0.114 4.452 4.350 -0.020 0.000 0.270 187 T C 0.873 175.677 174.700 0.174 0.000 1.088 187 T CA 0.617 62.816 62.100 0.165 0.000 1.127 187 T CB -0.053 68.846 68.868 0.053 0.000 0.883 187 T HN 0.045 nan 8.240 nan 0.000 0.493 188 I N 2.537 123.194 120.570 0.145 0.000 2.378 188 I HA 0.287 4.445 4.170 -0.020 0.000 0.291 188 I C 0.017 176.074 176.117 -0.099 0.000 0.992 188 I CA -0.911 60.408 61.300 0.032 0.000 1.154 188 I CB 1.072 39.068 38.000 -0.006 0.000 1.315 188 I HN 0.034 nan 8.210 nan 0.000 0.448 189 T N 8.071 122.482 114.554 -0.238 0.000 2.867 189 T HA 0.163 4.501 4.350 -0.020 0.000 0.297 189 T C -2.199 172.205 174.700 -0.493 0.000 0.989 189 T CA -0.540 61.193 62.100 -0.612 0.000 1.159 189 T CB -0.028 68.571 68.868 -0.450 0.000 0.928 189 T HN 0.323 nan 8.240 nan 0.000 0.538 190 P HA 0.138 nan 4.420 nan 0.000 0.268 190 P C 0.514 177.590 177.300 -0.373 0.000 1.205 190 P CA -0.358 62.503 63.100 -0.399 0.000 0.771 190 P CB 0.519 31.980 31.700 -0.399 0.000 0.858 191 D N 1.947 122.183 120.400 -0.272 0.000 2.149 191 D HA -0.227 4.401 4.640 -0.020 0.000 0.194 191 D C 1.481 177.614 176.300 -0.278 0.000 1.001 191 D CA 1.701 55.567 54.000 -0.224 0.000 0.849 191 D CB -0.335 40.364 40.800 -0.167 0.000 0.939 191 D HN 0.658 nan 8.370 nan 0.000 0.449 192 E N -0.671 119.283 120.200 -0.410 0.000 2.347 192 E HA -0.142 4.196 4.350 -0.020 0.000 0.196 192 E C 1.250 177.585 176.600 -0.441 0.000 1.008 192 E CA 0.777 56.909 56.400 -0.446 0.000 0.852 192 E CB -0.453 28.940 29.700 -0.511 0.000 0.783 192 E HN 0.479 nan 8.360 nan 0.000 0.505 193 Y N -0.120 120.015 120.300 -0.275 0.000 2.449 193 Y HA 0.412 4.950 4.550 -0.020 0.000 0.254 193 Y C 2.364 178.090 175.900 -0.291 0.000 1.140 193 Y CA -0.244 57.667 58.100 -0.316 0.000 1.272 193 Y CB 0.458 38.588 38.460 -0.550 0.000 1.114 193 Y HN 0.170 nan 8.280 nan 0.000 0.525 194 A N 0.229 122.957 122.820 -0.153 0.000 1.877 194 A HA -0.141 4.168 4.320 -0.020 0.000 0.216 194 A C 2.220 179.771 177.584 -0.056 0.000 1.186 194 A CA 1.915 53.877 52.037 -0.124 0.000 0.620 194 A CB -1.042 17.889 19.000 -0.115 0.000 0.822 194 A HN 0.201 nan 8.150 nan 0.000 0.443 195 V N 0.721 120.611 119.914 -0.041 0.000 2.237 195 V HA -0.172 3.936 4.120 -0.020 0.000 0.245 195 V C -0.056 176.050 176.094 0.020 0.000 1.046 195 V CA 2.576 64.872 62.300 -0.006 0.000 1.007 195 V CB -1.664 30.155 31.823 -0.005 0.000 0.638 195 V HN 0.390 nan 8.190 nan 0.000 0.445 196 P HA -0.138 nan 4.420 nan 0.000 0.215 196 P C 1.947 179.285 177.300 0.064 0.000 1.157 196 P CA 1.428 64.570 63.100 0.069 0.000 0.874 196 P CB -0.164 31.598 31.700 0.104 0.000 0.790 197 V N 0.557 120.468 119.914 -0.005 0.000 2.324 197 V HA -0.294 3.815 4.120 -0.020 0.000 0.250 197 V C 2.632 178.762 176.094 0.060 0.000 1.060 197 V CA 2.661 64.928 62.300 -0.055 0.000 1.042 197 V CB -1.703 29.993 31.823 -0.211 0.000 0.650 197 V HN 0.315 nan 8.190 nan 0.000 0.450 198 S N -0.283 115.445 115.700 0.047 0.000 2.406 198 S HA -0.169 4.290 4.470 -0.020 0.000 0.228 198 S C 1.663 176.308 174.600 0.076 0.000 1.020 198 S CA 1.476 59.717 58.200 0.069 0.000 0.965 198 S CB -0.360 62.872 63.200 0.053 0.000 0.798 198 S HN 0.756 nan 8.310 nan 0.000 0.488 199 E N 0.192 120.441 120.200 0.082 0.000 2.474 199 E HA 0.219 4.557 4.350 -0.020 0.000 0.194 199 E C -0.012 176.660 176.600 0.119 0.000 1.041 199 E CA -0.219 56.233 56.400 0.087 0.000 0.874 199 E CB 0.005 29.756 29.700 0.086 0.000 0.914 199 E HN 0.301 nan 8.360 nan 0.000 0.498 200 L N 2.019 123.336 121.223 0.158 0.000 2.697 200 L HA 0.060 4.388 4.340 -0.020 0.000 0.239 200 L C -0.432 176.528 176.870 0.150 0.000 1.430 200 L CA 1.094 56.058 54.840 0.207 0.000 1.193 200 L CB -0.838 41.392 42.059 0.285 0.000 1.516 200 L HN 0.029 nan 8.230 nan 0.000 0.439 201 E N 0.761 121.009 120.200 0.079 0.000 2.301 201 E HA 0.175 4.513 4.350 -0.020 0.000 0.196 201 E C -1.568 175.044 176.600 0.021 0.000 1.191 201 E CA -0.073 56.351 56.400 0.039 0.000 0.443 201 E CB -0.452 29.284 29.700 0.061 0.000 0.834 201 E HN 0.272 nan 8.360 nan 0.000 0.439 212 A N 0.443 123.265 122.820 0.004 0.000 2.255 212 A HA 0.214 4.522 4.320 -0.020 0.000 0.206 212 A C 1.706 179.294 177.584 0.006 0.000 1.193 212 A CA 1.016 53.055 52.037 0.004 0.000 0.794 212 A CB -0.683 18.318 19.000 0.003 0.000 0.794 212 A HN 0.767 nan 8.150 nan 0.000 0.481 213 A N -0.705 122.119 122.820 0.006 0.000 2.248 213 A HA -0.108 4.200 4.320 -0.020 0.000 0.210 213 A C 1.861 179.451 177.584 0.009 0.000 1.174 213 A CA 1.154 53.195 52.037 0.006 0.000 0.750 213 A CB -0.388 18.614 19.000 0.002 0.000 0.780 213 A HN 0.682 nan 8.150 nan 0.000 0.478 214 Q N -0.986 118.821 119.800 0.010 0.000 2.172 214 Q HA -0.156 4.172 4.340 -0.020 0.000 0.200 214 Q C 1.673 177.684 176.000 0.019 0.000 0.964 214 Q CA 1.263 57.074 55.803 0.013 0.000 0.855 214 Q CB -0.045 28.699 28.738 0.010 0.000 0.918 214 Q HN 0.590 nan 8.270 nan 0.000 0.444 215 E N -0.193 120.018 120.200 0.017 0.000 2.204 215 E HA -0.112 4.226 4.350 -0.020 0.000 0.194 215 E C 1.751 178.375 176.600 0.040 0.000 0.989 215 E CA 0.586 57.000 56.400 0.023 0.000 0.824 215 E CB 0.115 29.825 29.700 0.015 0.000 0.756 215 E HN 0.099 nan 8.360 nan 0.000 0.477 216 V N 0.391 120.329 119.914 0.039 0.000 2.346 216 V HA -0.179 3.930 4.120 -0.020 0.000 0.244 216 V C 2.128 178.275 176.094 0.088 0.000 1.037 216 V CA 1.639 63.974 62.300 0.057 0.000 1.029 216 V CB -0.302 31.541 31.823 0.032 0.000 0.663 216 V HN 0.207 nan 8.190 nan 0.000 0.454 217 R N -0.333 120.200 120.500 0.054 0.000 2.081 217 R HA -0.141 4.187 4.340 -0.020 0.000 0.235 217 R C 2.402 178.786 176.300 0.141 0.000 1.131 217 R CA 1.871 58.014 56.100 0.071 0.000 0.960 217 R CB -0.791 29.528 30.300 0.031 0.000 0.856 217 R HN 0.402 nan 8.270 nan 0.000 0.436 218 T N 0.184 114.793 114.554 0.091 0.000 2.821 218 T HA -0.116 4.222 4.350 -0.020 0.000 0.267 218 T C 1.916 176.672 174.700 0.093 0.000 1.046 218 T CA 1.640 63.783 62.100 0.072 0.000 1.139 218 T CB -0.086 68.799 68.868 0.030 0.000 0.871 218 T HN 0.234 nan 8.240 nan 0.000 0.454 219 S N -0.521 115.243 115.700 0.106 0.000 2.395 219 S HA -0.034 4.424 4.470 -0.020 0.000 0.225 219 S C 1.799 176.480 174.600 0.134 0.000 1.027 219 S CA 0.521 58.777 58.200 0.093 0.000 0.965 219 S CB -0.436 62.811 63.200 0.079 0.000 0.812 219 S HN 0.615 nan 8.310 nan 0.000 0.482 220 Y N 2.149 122.486 120.300 0.061 0.000 2.097 220 Y HA -0.084 4.454 4.550 -0.019 0.000 0.282 220 Y C 2.446 178.444 175.900 0.164 0.000 1.152 220 Y CA 1.753 59.912 58.100 0.098 0.000 1.136 220 Y CB -0.840 37.685 38.460 0.108 0.000 0.975 220 Y HN 0.321 nan 8.280 nan 0.000 0.498 221 A N 0.610 123.645 122.820 0.359 0.000 1.933 221 A HA -0.215 4.093 4.320 -0.020 0.000 0.218 221 A C 2.345 180.030 177.584 0.169 0.000 1.175 221 A CA 1.736 53.944 52.037 0.286 0.000 0.628 221 A CB -0.867 18.265 19.000 0.221 0.000 0.814 221 A HN 0.589 nan 8.150 nan 0.000 0.444 222 R N -0.191 120.370 120.500 0.102 0.000 2.120 222 R HA -0.181 4.147 4.340 -0.020 0.000 0.234 222 R C 2.130 178.451 176.300 0.034 0.000 1.123 222 R CA 1.761 57.894 56.100 0.055 0.000 0.975 222 R CB -0.307 30.010 30.300 0.028 0.000 0.866 222 R HN 0.707 nan 8.270 nan 0.000 0.446 223 Q N -0.668 119.127 119.800 -0.009 0.000 2.119 223 Q HA -0.157 4.171 4.340 -0.020 0.000 0.201 223 Q C 1.887 177.810 176.000 -0.129 0.000 0.972 223 Q CA 1.424 57.171 55.803 -0.093 0.000 0.847 223 Q CB -0.137 28.484 28.738 -0.194 0.000 0.903 223 Q HN 0.306 nan 8.270 nan 0.000 0.433 224 F N 1.677 121.562 119.950 -0.108 0.000 2.126 224 F HA -0.184 4.334 4.527 -0.015 0.000 0.299 224 F C 2.110 177.906 175.800 -0.006 0.000 1.096 224 F CA 1.481 59.447 58.000 -0.056 0.000 1.255 224 F CB -0.031 38.951 39.000 -0.031 0.000 0.997 224 F HN 0.093 nan 8.300 nan 0.000 0.479 225 E N -0.767 119.548 120.200 0.192 0.000 2.072 225 E HA -0.125 4.213 4.350 -0.020 0.000 0.191 225 E C 1.327 177.960 176.600 0.054 0.000 0.985 225 E CA 1.320 57.799 56.400 0.132 0.000 0.801 225 E CB -0.426 29.334 29.700 0.100 0.000 0.750 225 E HN 0.395 nan 8.360 nan 0.000 0.452 229 V N 1.479 121.317 119.914 -0.126 0.000 2.515 229 V HA -0.095 4.014 4.120 -0.020 0.000 0.250 229 V C 2.246 178.157 176.094 -0.305 0.000 1.058 229 V CA 2.463 64.671 62.300 -0.154 0.000 1.064 229 V CB -0.491 31.259 31.823 -0.122 0.000 0.675 229 V HN 0.590 nan 8.190 nan 0.000 0.461 230 G N 0.147 108.592 108.800 -0.591 0.000 2.408 230 G HA2 -0.204 3.745 3.960 -0.020 0.000 0.217 230 G HA3 -0.204 3.745 3.960 -0.020 0.000 0.217 230 G C 1.568 176.072 174.900 -0.660 0.000 1.150 230 G CA 0.184 44.519 45.100 -1.276 0.000 0.776 230 G HN 0.475 nan 8.290 nan 0.000 0.542 231 R N 0.116 120.422 120.500 -0.322 0.000 2.335 231 R HA 0.283 4.611 4.340 -0.020 0.000 0.223 231 R C 1.479 177.749 176.300 -0.050 0.000 0.940 231 R CA 0.385 56.437 56.100 -0.080 0.000 1.086 231 R CB 0.081 30.385 30.300 0.006 0.000 1.073 231 R HN 0.316 nan 8.270 nan 0.000 0.504 232 G N 1.749 110.494 108.800 -0.092 0.000 2.176 232 G HA2 -0.339 3.609 3.960 -0.020 0.000 0.252 232 G HA3 -0.339 3.609 3.960 -0.020 0.000 0.252 232 G C -0.173 174.715 174.900 -0.020 0.000 1.024 232 G CA -0.131 44.942 45.100 -0.045 0.000 0.755 232 G HN 0.304 nan 8.290 nan 0.000 0.507 233 R N -0.501 119.985 120.500 -0.023 0.000 2.349 233 R HA 0.637 4.966 4.340 -0.020 0.000 0.299 233 R C 0.827 177.113 176.300 -0.024 0.000 1.027 233 R CA -0.652 55.447 56.100 -0.001 0.000 0.958 233 R CB 0.907 31.219 30.300 0.020 0.000 1.047 233 R HN 0.275 nan 8.270 nan 0.000 0.468 234 R N 0.661 121.143 120.500 -0.031 0.000 2.546 234 R HA 0.659 4.987 4.340 -0.020 0.000 0.266 234 R C -0.909 175.286 176.300 -0.176 0.000 1.086 234 R CA -0.088 55.941 56.100 -0.117 0.000 1.160 234 R CB 1.471 31.709 30.300 -0.104 0.000 1.138 234 R HN 0.732 nan 8.270 nan 0.000 0.567 235 A N 0.906 123.481 122.820 -0.409 0.000 2.589 235 A HA 0.554 4.862 4.320 -0.020 0.000 0.296 235 A C -1.959 175.172 177.584 -0.755 0.000 1.062 235 A CA -0.584 51.223 52.037 -0.383 0.000 0.686 235 A CB 1.053 20.003 19.000 -0.084 0.000 1.282 235 A HN 0.604 nan 8.150 nan 0.000 0.404 236 Y N 0.673 120.758 120.300 -0.359 0.000 2.338 236 Y HA 0.618 5.157 4.550 -0.019 0.000 0.333 236 Y C -0.039 175.574 175.900 -0.478 0.000 0.968 236 Y CA -0.254 57.596 58.100 -0.418 0.000 1.123 236 Y CB 2.011 40.086 38.460 -0.642 0.000 1.165 236 Y HN 0.804 nan 8.280 nan 0.000 0.452 237 H N 0.380 119.388 119.070 -0.104 0.000 2.622 237 H HA 0.757 5.300 4.556 -0.020 0.000 0.363 237 H C -0.757 174.338 175.328 -0.388 0.000 1.151 237 H CA -0.789 54.987 56.048 -0.452 0.000 1.184 237 H CB 2.158 31.084 29.762 -1.393 0.000 1.643 237 H HN 0.528 nan 8.280 nan 0.000 0.531 238 T N 1.478 115.896 114.554 -0.226 0.000 2.916 238 T HA 0.585 4.923 4.350 -0.020 0.000 0.298 238 T C -0.108 174.497 174.700 -0.159 0.000 1.031 238 T CA -0.854 61.141 62.100 -0.175 0.000 0.993 238 T CB 1.615 70.464 68.868 -0.031 0.000 1.045 238 T HN 0.786 nan 8.240 nan 0.000 0.454 239 G N 0.736 109.464 108.800 -0.120 0.000 2.498 239 G HA2 0.735 4.683 3.960 -0.020 0.000 0.312 239 G HA3 0.735 4.683 3.960 -0.020 0.000 0.312 239 G C -1.336 173.578 174.900 0.023 0.000 1.230 239 G CA -0.860 44.239 45.100 -0.002 0.000 0.968 239 G HN 0.928 nan 8.290 nan 0.000 0.481 240 A N 0.509 123.360 122.820 0.053 0.000 2.318 240 A HA 0.718 5.026 4.320 -0.020 0.000 0.317 240 A C -0.622 177.027 177.584 0.109 0.000 1.159 240 A CA -0.498 51.588 52.037 0.082 0.000 0.799 240 A CB 1.518 20.555 19.000 0.061 0.000 1.194 240 A HN 0.868 nan 8.150 nan 0.000 0.479 241 V N 3.332 123.326 119.914 0.133 0.000 2.483 241 V HA 0.255 4.363 4.120 -0.020 0.000 0.295 241 V C 0.221 176.362 176.094 0.079 0.000 1.035 241 V CA -0.582 61.775 62.300 0.094 0.000 0.896 241 V CB 1.582 33.455 31.823 0.083 0.000 0.986 241 V HN 0.937 nan 8.190 nan 0.000 0.447 242 H N 4.379 123.347 119.070 -0.170 0.000 2.846 242 H HA 0.134 4.678 4.556 -0.020 0.000 0.278 242 H C 0.373 175.556 175.328 -0.242 0.000 1.117 242 H CA -0.551 55.248 56.048 -0.415 0.000 1.406 242 H CB 0.947 30.474 29.762 -0.391 0.000 1.445 242 H HN 0.766 nan 8.280 nan 0.000 0.469 243 D N 4.421 124.539 120.400 -0.470 0.000 2.116 243 D HA -0.187 4.441 4.640 -0.020 0.000 0.193 243 D C 1.959 178.056 176.300 -0.339 0.000 0.998 243 D CA 1.599 55.410 54.000 -0.316 0.000 0.836 243 D CB -0.149 40.502 40.800 -0.248 0.000 0.951 243 D HN 0.721 nan 8.370 nan 0.000 0.449 244 A N 0.264 122.749 122.820 -0.560 0.000 2.070 244 A HA -0.113 4.195 4.320 -0.020 0.000 0.220 244 A C 2.157 179.647 177.584 -0.157 0.000 1.159 244 A CA 2.306 54.145 52.037 -0.330 0.000 0.656 244 A CB -0.367 18.438 19.000 -0.324 0.000 0.800 244 A HN 0.413 nan 8.150 nan 0.000 0.453 245 T N -6.324 108.172 114.554 -0.097 0.000 2.975 245 T HA 0.427 4.765 4.350 -0.020 0.000 0.257 245 T C 1.417 176.135 174.700 0.030 0.000 1.003 245 T CA 1.033 63.164 62.100 0.052 0.000 0.932 245 T CB 0.279 69.267 68.868 0.199 0.000 1.087 245 T HN 1.614 nan 8.240 nan 0.000 0.512 246 G N 1.859 110.656 108.800 -0.005 0.000 2.175 246 G HA2 -0.105 3.843 3.960 -0.020 0.000 0.265 246 G HA3 -0.105 3.843 3.960 -0.020 0.000 0.265 246 G C 0.405 175.338 174.900 0.055 0.000 0.979 246 G CA 0.112 45.223 45.100 0.018 0.000 0.663 246 G HN 1.253 nan 8.290 nan 0.000 0.533 247 A N -0.548 122.303 122.820 0.052 0.000 2.386 247 A HA 0.654 4.962 4.320 -0.020 0.000 0.248 247 A C 0.400 177.974 177.584 -0.016 0.000 1.082 247 A CA 0.243 52.288 52.037 0.013 0.000 0.789 247 A CB 0.683 19.661 19.000 -0.036 0.000 1.025 247 A HN 1.517 nan 8.150 nan 0.000 0.490 248 L N 2.591 123.811 121.223 -0.005 0.000 2.261 248 L HA 0.544 4.873 4.340 -0.020 0.000 0.289 248 L C 1.046 177.889 176.870 -0.044 0.000 1.059 248 L CA 0.660 55.496 54.840 -0.006 0.000 0.816 248 L CB 0.685 42.753 42.059 0.015 0.000 1.191 248 L HN 0.744 nan 8.230 nan 0.000 0.431 249 A N 3.845 126.619 122.820 -0.077 0.000 2.021 249 A HA 0.585 4.894 4.320 -0.020 0.000 0.216 249 A C 0.962 178.610 177.584 0.107 0.000 1.163 249 A CA 0.887 52.849 52.037 -0.124 0.000 0.676 249 A CB -0.459 18.467 19.000 -0.124 0.000 0.818 249 A HN 0.923 nan 8.150 nan 0.000 0.453 250 G N -2.215 106.669 108.800 0.141 0.000 2.519 250 G HA2 0.515 4.463 3.960 -0.020 0.000 0.292 250 G HA3 0.515 4.463 3.960 -0.020 0.000 0.292 250 G C -1.083 173.983 174.900 0.277 0.000 1.507 250 G CA -0.050 45.163 45.100 0.187 0.000 0.806 250 G HN 0.978 nan 8.290 nan 0.000 0.523 251 Y N -1.832 118.496 120.300 0.048 0.000 2.705 251 Y HA 0.895 5.433 4.550 -0.020 0.000 0.332 251 Y C -0.514 175.392 175.900 0.010 0.000 1.221 251 Y CA -0.986 57.121 58.100 0.011 0.000 1.059 251 Y CB 1.526 40.024 38.460 0.063 0.000 1.298 251 Y HN 0.918 nan 8.280 nan 0.000 0.459 252 T N 0.717 115.208 114.554 -0.105 0.000 2.816 252 T HA 0.766 5.105 4.350 -0.020 0.000 0.299 252 T C -1.594 173.069 174.700 -0.061 0.000 1.230 252 T CA -0.009 61.977 62.100 -0.191 0.000 1.007 252 T CB 1.157 69.953 68.868 -0.120 0.000 1.289 252 T HN 1.527 nan 8.240 nan 0.000 0.508 253 S N 0.473 116.104 115.700 -0.115 0.000 2.570 253 S HA 0.811 5.269 4.470 -0.020 0.000 0.270 253 S C -1.815 172.688 174.600 -0.161 0.000 1.149 253 S CA -0.667 57.388 58.200 -0.241 0.000 0.837 253 S CB 1.510 64.504 63.200 -0.345 0.000 1.124 253 S HN 0.664 nan 8.310 nan 0.000 0.465 254 V N 1.420 121.230 119.914 -0.172 0.000 2.709 254 V HA 0.794 4.902 4.120 -0.020 0.000 0.308 254 V C -0.374 175.707 176.094 -0.021 0.000 1.062 254 V CA -0.518 61.754 62.300 -0.048 0.000 0.901 254 V CB 1.977 33.798 31.823 -0.004 0.000 1.003 254 V HN 1.050 nan 8.190 nan 0.000 0.425 255 S N 4.427 120.140 115.700 0.021 0.000 2.454 255 S HA 0.619 5.077 4.470 -0.020 0.000 0.306 255 S C -0.791 173.859 174.600 0.084 0.000 1.100 255 S CA -0.644 57.579 58.200 0.037 0.000 1.087 255 S CB 1.057 64.284 63.200 0.046 0.000 1.019 255 S HN 0.627 nan 8.310 nan 0.000 0.480 256 K N 3.594 124.048 120.400 0.090 0.000 2.413 256 K HA 0.319 4.627 4.320 -0.020 0.000 0.257 256 K C -0.143 176.507 176.600 0.083 0.000 0.946 256 K CA -0.398 55.959 56.287 0.116 0.000 0.823 256 K CB 1.454 34.057 32.500 0.172 0.000 1.109 256 K HN 0.913 nan 8.250 nan 0.000 0.427 257 T N 0.286 114.892 114.554 0.087 0.000 2.856 257 T HA 0.037 4.375 4.350 -0.020 0.000 0.306 257 T C 1.474 176.210 174.700 0.060 0.000 1.062 257 T CA -0.229 61.910 62.100 0.064 0.000 1.083 257 T CB 0.668 69.572 68.868 0.059 0.000 0.984 257 T HN 0.468 nan 8.240 nan 0.000 0.542 258 T N 1.571 116.150 114.554 0.043 0.000 2.720 258 T HA 0.096 4.434 4.350 -0.020 0.000 0.268 258 T C 1.312 176.040 174.700 0.047 0.000 1.037 258 T CA 1.465 63.589 62.100 0.041 0.000 1.144 258 T CB -0.785 68.100 68.868 0.029 0.000 0.864 258 T HN 0.907 nan 8.240 nan 0.000 0.444 259 G N 0.274 109.098 108.800 0.041 0.000 2.580 259 G HA2 0.422 4.370 3.960 -0.020 0.000 0.278 259 G HA3 0.422 4.370 3.960 -0.020 0.000 0.278 259 G C -0.528 174.411 174.900 0.064 0.000 1.212 259 G CA -0.810 44.314 45.100 0.039 0.000 0.939 259 G HN 0.565 nan 8.290 nan 0.000 0.513 260 N N -0.413 118.331 118.700 0.072 0.000 2.537 260 N HA -0.152 4.576 4.740 -0.020 0.000 0.286 260 N C -2.300 173.329 175.510 0.199 0.000 1.245 260 N CA 0.213 53.355 53.050 0.153 0.000 0.704 260 N CB -0.204 38.357 38.487 0.123 0.000 0.910 260 N HN 0.291 nan 8.380 nan 0.000 0.542 261 P HA -0.138 nan 4.420 nan 0.000 0.220 261 P C 1.115 178.469 177.300 0.089 0.000 1.148 261 P CA 1.336 64.495 63.100 0.098 0.000 0.803 261 P CB 0.216 31.952 31.700 0.060 0.000 0.782 262 A N -2.612 120.265 122.820 0.095 0.000 2.206 262 A HA -0.011 4.297 4.320 -0.020 0.000 0.211 262 A C 0.370 177.881 177.584 -0.122 0.000 1.158 262 A CA 0.585 52.585 52.037 -0.062 0.000 0.761 262 A CB -0.974 17.903 19.000 -0.205 0.000 0.801 262 A HN 0.146 nan 8.150 nan 0.000 0.473 263 Y N -1.354 118.985 120.300 0.064 0.000 2.446 263 Y HA 0.628 5.167 4.550 -0.019 0.000 0.338 263 Y C 0.375 176.341 175.900 0.110 0.000 1.055 263 Y CA -0.263 57.908 58.100 0.118 0.000 1.101 263 Y CB 1.766 40.318 38.460 0.154 0.000 1.221 263 Y HN 0.180 nan 8.280 nan 0.000 0.460 264 A N 2.085 125.074 122.820 0.282 0.000 2.566 264 A HA 0.782 5.090 4.320 -0.020 0.000 0.292 264 A C -2.382 175.300 177.584 0.162 0.000 1.112 264 A CA -0.695 51.452 52.037 0.183 0.000 0.707 264 A CB 1.730 20.793 19.000 0.106 0.000 1.302 264 A HN 0.618 nan 8.150 nan 0.000 0.409 265 L N 0.515 121.804 121.223 0.110 0.000 2.349 265 L HA 0.688 5.017 4.340 -0.020 0.000 0.278 265 L C -0.339 176.554 176.870 0.037 0.000 0.996 265 L CA -0.255 54.626 54.840 0.068 0.000 0.825 265 L CB 1.788 43.895 42.059 0.079 0.000 1.243 265 L HN 0.783 nan 8.230 nan 0.000 0.412 266 Q N 3.552 123.360 119.800 0.013 0.000 2.349 266 Q HA 0.635 4.963 4.340 -0.020 0.000 0.254 266 Q C 0.039 175.998 176.000 -0.068 0.000 0.980 266 Q CA -0.034 55.761 55.803 -0.014 0.000 0.924 266 Q CB 1.298 30.033 28.738 -0.005 0.000 1.209 266 Q HN 0.860 nan 8.270 nan 0.000 0.445 270 V N 2.955 122.698 119.914 -0.285 0.000 2.628 270 V HA 0.836 4.944 4.120 -0.020 0.000 0.306 270 V C -0.429 175.649 176.094 -0.027 0.000 1.045 270 V CA -0.797 61.418 62.300 -0.141 0.000 0.905 270 V CB 2.070 33.819 31.823 -0.123 0.000 0.997 270 V HN 0.732 nan 8.190 nan 0.000 0.436 271 V N 3.177 123.110 119.914 0.032 0.000 2.531 271 V HA 0.366 4.475 4.120 -0.020 0.000 0.301 271 V C 0.002 176.191 176.094 0.159 0.000 1.034 271 V CA -0.721 61.640 62.300 0.101 0.000 0.865 271 V CB 1.517 33.383 31.823 0.072 0.000 0.995 271 V HN 0.950 nan 8.190 nan 0.000 0.424 272 H N 4.304 123.461 119.070 0.145 0.000 3.016 272 H HA 0.090 4.634 4.556 -0.020 0.000 0.345 272 H C 1.314 176.734 175.328 0.153 0.000 1.066 272 H CA 0.848 57.000 56.048 0.174 0.000 1.390 272 H CB 0.925 30.844 29.762 0.261 0.000 1.344 272 H HN 0.609 nan 8.280 nan 0.000 0.605 273 R N 2.514 122.890 120.500 -0.208 0.000 2.117 273 R HA -0.155 4.173 4.340 -0.020 0.000 0.243 273 R C 1.446 177.779 176.300 0.055 0.000 1.143 273 R CA 1.936 57.978 56.100 -0.096 0.000 0.968 273 R CB 0.044 30.217 30.300 -0.212 0.000 0.863 273 R HN 0.715 nan 8.270 nan 0.000 0.444 274 E N -0.511 119.849 120.200 0.267 0.000 2.465 274 E HA 0.004 4.342 4.350 -0.020 0.000 0.191 274 E C 0.187 176.600 176.600 -0.311 0.000 1.053 274 E CA 0.170 56.583 56.400 0.021 0.000 0.869 274 E CB 0.397 30.099 29.700 0.004 0.000 0.977 274 E HN 0.453 nan 8.360 nan 0.000 0.483 275 H N -0.027 119.190 119.070 0.245 0.000 2.649 275 H HA 0.254 4.799 4.556 -0.020 0.000 0.258 275 H C -0.002 175.442 175.328 0.193 0.000 1.165 275 H CA -0.382 55.822 56.048 0.260 0.000 1.006 275 H CB 0.435 30.355 29.762 0.263 0.000 1.743 275 H HN -0.123 nan 8.280 nan 0.000 0.609 276 R N 0.198 120.770 120.500 0.120 0.000 2.582 276 R HA 0.334 4.662 4.340 -0.020 0.000 0.271 276 R C 1.329 177.517 176.300 -0.186 0.000 1.078 276 R CA 0.594 56.693 56.100 -0.002 0.000 1.127 276 R CB 0.131 30.416 30.300 -0.026 0.000 1.038 276 R HN 0.569 nan 8.270 nan 0.000 0.500 277 G N 0.538 109.212 108.800 -0.211 0.000 2.159 277 G HA2 -0.257 3.692 3.960 -0.020 0.000 0.227 277 G HA3 -0.257 3.692 3.960 -0.020 0.000 0.227 277 G C 0.129 174.778 174.900 -0.419 0.000 0.986 277 G CA 0.351 45.259 45.100 -0.321 0.000 0.651 277 G HN 0.738 nan 8.290 nan 0.000 0.523 278 H N -0.745 118.303 119.070 -0.035 0.000 2.923 278 H HA 0.542 5.086 4.556 -0.020 0.000 0.268 278 H C 1.659 176.936 175.328 -0.084 0.000 1.148 278 H CA 0.500 56.508 56.048 -0.067 0.000 1.146 278 H CB 0.989 30.660 29.762 -0.151 0.000 1.607 278 H HN 1.352 nan 8.280 nan 0.000 0.566 279 A N 0.474 123.301 122.820 0.012 0.000 2.952 279 A HA -0.239 4.069 4.320 -0.020 0.000 0.252 279 A C 1.207 178.782 177.584 -0.015 0.000 1.323 279 A CA 0.702 52.737 52.037 -0.002 0.000 0.957 279 A CB -2.231 16.773 19.000 0.007 0.000 1.130 279 A HN 0.283 nan 8.150 nan 0.000 0.799 280 L N -0.409 120.796 121.223 -0.030 0.000 2.079 280 L HA -0.066 4.263 4.340 -0.020 0.000 0.210 280 L C 2.617 179.470 176.870 -0.028 0.000 1.081 280 L CA 2.785 57.594 54.840 -0.053 0.000 0.752 280 L CB -1.460 40.554 42.059 -0.074 0.000 0.896 280 L HN 0.683 nan 8.230 nan 0.000 0.433 281 G N -1.799 106.989 108.800 -0.020 0.000 2.514 281 G HA2 -0.303 3.645 3.960 -0.020 0.000 0.217 281 G HA3 -0.303 3.645 3.960 -0.020 0.000 0.217 281 G C 1.551 176.440 174.900 -0.019 0.000 1.198 281 G CA 1.426 46.511 45.100 -0.025 0.000 0.780 281 G HN 0.383 nan 8.290 nan 0.000 0.565 282 T N 1.037 115.585 114.554 -0.009 0.000 2.821 282 T HA -0.099 4.239 4.350 -0.020 0.000 0.267 282 T C 2.261 176.963 174.700 0.004 0.000 1.046 282 T CA 1.116 63.218 62.100 0.004 0.000 1.139 282 T CB -0.250 68.624 68.868 0.010 0.000 0.871 282 T HN 0.127 nan 8.240 nan 0.000 0.454 283 L N 0.972 122.192 121.223 -0.004 0.000 2.043 283 L HA -0.075 4.253 4.340 -0.020 0.000 0.212 283 L C 1.994 178.863 176.870 -0.002 0.000 1.075 283 L CA 1.653 56.491 54.840 -0.004 0.000 0.752 283 L CB -0.743 41.306 42.059 -0.017 0.000 0.891 283 L HN 0.139 nan 8.230 nan 0.000 0.432 284 L N -0.516 120.702 121.223 -0.009 0.000 2.044 284 L HA -0.150 4.178 4.340 -0.020 0.000 0.205 284 L C 2.536 179.404 176.870 -0.002 0.000 1.075 284 L CA 1.659 56.493 54.840 -0.009 0.000 0.747 284 L CB -1.310 40.737 42.059 -0.021 0.000 0.903 284 L HN 0.305 nan 8.230 nan 0.000 0.435 285 K N -0.505 119.894 120.400 -0.003 0.000 2.044 285 K HA -0.192 4.116 4.320 -0.020 0.000 0.210 285 K C 2.135 178.753 176.600 0.030 0.000 1.049 285 K CA 1.281 57.576 56.287 0.014 0.000 0.927 285 K CB -0.264 32.253 32.500 0.028 0.000 0.713 285 K HN 0.201 nan 8.250 nan 0.000 0.443 286 L N 0.056 121.296 121.223 0.028 0.000 2.027 286 L HA -0.156 4.173 4.340 -0.020 0.000 0.206 286 L C 2.570 179.455 176.870 0.026 0.000 1.074 286 L CA 1.151 56.007 54.840 0.026 0.000 0.745 286 L CB -0.514 41.558 42.059 0.021 0.000 0.898 286 L HN 0.241 nan 8.230 nan 0.000 0.433 287 A N -0.390 122.446 122.820 0.026 0.000 1.930 287 A HA -0.234 4.074 4.320 -0.020 0.000 0.217 287 A C 2.087 179.713 177.584 0.070 0.000 1.175 287 A CA 1.857 53.914 52.037 0.033 0.000 0.627 287 A CB -0.756 18.255 19.000 0.018 0.000 0.815 287 A HN 0.511 nan 8.150 nan 0.000 0.443 288 N N -0.539 118.202 118.700 0.068 0.000 2.216 288 N HA -0.125 4.603 4.740 -0.020 0.000 0.183 288 N C 1.778 177.329 175.510 0.069 0.000 1.017 288 N CA 1.246 54.368 53.050 0.119 0.000 0.861 288 N CB -0.107 38.416 38.487 0.061 0.000 0.986 288 N HN 0.356 nan 8.380 nan 0.000 0.428 289 L N 2.268 123.507 121.223 0.027 0.000 2.012 289 L HA -0.162 4.166 4.340 -0.020 0.000 0.210 289 L C 2.291 179.150 176.870 -0.018 0.000 1.073 289 L CA 1.788 56.620 54.840 -0.013 0.000 0.748 289 L CB -0.781 41.276 42.059 -0.003 0.000 0.891 289 L HN 0.196 nan 8.230 nan 0.000 0.431 290 E N -1.752 118.461 120.200 0.022 0.000 2.097 290 E HA -0.322 4.016 4.350 -0.020 0.000 0.196 290 E C 2.207 178.860 176.600 0.088 0.000 1.000 290 E CA 1.518 57.938 56.400 0.033 0.000 0.804 290 E CB -0.386 29.337 29.700 0.039 0.000 0.740 290 E HN 0.623 nan 8.360 nan 0.000 0.454 291 Y N 1.168 121.444 120.300 -0.039 0.000 2.114 291 Y HA -0.224 4.314 4.550 -0.020 0.000 0.284 291 Y C 2.110 177.933 175.900 -0.128 0.000 1.143 291 Y CA 1.364 59.459 58.100 -0.009 0.000 1.135 291 Y CB -0.816 37.651 38.460 0.013 0.000 0.980 291 Y HN -0.084 nan 8.280 nan 0.000 0.499 292 V N 0.226 119.899 119.914 -0.401 0.000 2.231 292 V HA -0.357 3.751 4.120 -0.020 0.000 0.250 292 V C 2.580 178.429 176.094 -0.407 0.000 1.058 292 V CA 2.047 63.893 62.300 -0.757 0.000 1.022 292 V CB -1.116 30.424 31.823 -0.472 0.000 0.640 292 V HN 0.338 nan 8.190 nan 0.000 0.445 293 L N -0.410 120.697 121.223 -0.194 0.000 2.079 293 L HA -0.137 4.191 4.340 -0.020 0.000 0.210 293 L C 2.506 179.320 176.870 -0.094 0.000 1.081 293 L CA 1.761 56.527 54.840 -0.122 0.000 0.752 293 L CB -1.361 40.650 42.059 -0.080 0.000 0.896 293 L HN 0.303 nan 8.230 nan 0.000 0.433 294 R N -1.282 119.183 120.500 -0.058 0.000 2.139 294 R HA -0.168 4.161 4.340 -0.020 0.000 0.243 294 R C 1.731 177.916 176.300 -0.192 0.000 1.145 294 R CA 1.366 57.413 56.100 -0.089 0.000 0.976 294 R CB -0.032 30.255 30.300 -0.021 0.000 0.866 294 R HN 0.546 nan 8.270 nan 0.000 0.449 295 H N -2.321 116.683 119.070 -0.111 0.000 2.705 295 H HA 0.150 4.695 4.556 -0.019 0.000 0.269 295 H C -0.084 175.208 175.328 -0.061 0.000 0.998 295 H CA 0.166 56.187 56.048 -0.044 0.000 1.193 295 H CB 1.084 30.875 29.762 0.047 0.000 1.485 295 H HN 0.070 nan 8.280 nan 0.000 0.521 296 E N 1.195 121.370 120.200 -0.041 0.000 3.626 296 E HA 0.139 4.477 4.350 -0.020 0.000 0.245 296 E C -1.925 174.643 176.600 -0.053 0.000 1.236 296 E CA -1.561 54.818 56.400 -0.035 0.000 1.072 296 E CB 0.991 30.650 29.700 -0.069 0.000 1.309 296 E HN 0.108 nan 8.360 nan 0.000 0.400 297 P HA -0.147 nan 4.420 nan 0.000 0.222 297 P C 0.552 177.827 177.300 -0.041 0.000 1.147 297 P CA 0.973 64.045 63.100 -0.046 0.000 0.790 297 P CB 0.446 32.123 31.700 -0.038 0.000 0.780 298 E N -0.549 119.634 120.200 -0.029 0.000 2.427 298 E HA 0.030 4.368 4.350 -0.020 0.000 0.196 298 E C 0.348 176.921 176.600 -0.045 0.000 1.028 298 E CA -0.137 56.245 56.400 -0.030 0.000 0.864 298 E CB -0.017 29.676 29.700 -0.012 0.000 0.813 298 E HN 0.037 nan 8.360 nan 0.000 0.514 299 V N 1.550 121.437 119.914 -0.045 0.000 2.599 299 V HA -0.070 4.038 4.120 -0.020 0.000 0.300 299 V C 1.181 177.226 176.094 -0.082 0.000 1.034 299 V CA 1.036 63.304 62.300 -0.053 0.000 1.115 299 V CB 0.874 32.671 31.823 -0.044 0.000 0.934 299 V HN 0.223 nan 8.190 nan 0.000 0.485 300 R N 3.313 123.741 120.500 -0.121 0.000 2.470 300 R HA 0.395 4.723 4.340 -0.020 0.000 0.210 300 R C -0.518 175.699 176.300 -0.139 0.000 0.873 300 R CA -0.146 55.871 56.100 -0.137 0.000 1.015 300 R CB 0.544 30.744 30.300 -0.166 0.000 1.348 300 R HN 0.485 nan 8.270 nan 0.000 0.650 301 L N 1.918 123.045 121.223 -0.160 0.000 2.343 301 L HA 0.482 4.811 4.340 -0.020 0.000 0.278 301 L C -0.997 175.990 176.870 0.195 0.000 0.996 301 L CA -0.810 54.012 54.840 -0.030 0.000 0.831 301 L CB 2.330 44.225 42.059 -0.274 0.000 1.232 301 L HN -0.231 nan 8.230 nan 0.000 0.413 302 V N 2.948 122.978 119.914 0.193 0.000 2.409 302 V HA 0.332 4.440 4.120 -0.020 0.000 0.291 302 V C -0.013 176.140 176.094 0.098 0.000 1.020 302 V CA -0.663 61.731 62.300 0.155 0.000 0.848 302 V CB 1.799 33.670 31.823 0.081 0.000 0.990 302 V HN 0.808 nan 8.190 nan 0.000 0.430 303 E N 2.832 122.913 120.200 -0.197 0.000 2.227 303 E HA 0.805 5.143 4.350 -0.020 0.000 0.268 303 E C -0.628 175.809 176.600 -0.270 0.000 0.990 303 E CA -0.644 55.351 56.400 -0.675 0.000 0.856 303 E CB 2.404 31.336 29.700 -1.279 0.000 1.159 303 E HN 0.480 nan 8.360 nan 0.000 0.401 304 T N -0.549 113.788 114.554 -0.361 0.000 2.792 304 T HA 0.655 4.993 4.350 -0.020 0.000 0.303 304 T C -1.997 172.519 174.700 -0.307 0.000 1.310 304 T CA -0.234 61.675 62.100 -0.319 0.000 1.007 304 T CB 1.626 70.192 68.868 -0.503 0.000 1.335 304 T HN 0.778 nan 8.240 nan 0.000 0.504 305 A N 2.394 125.051 122.820 -0.272 0.000 2.455 305 A HA 0.843 5.151 4.320 -0.020 0.000 0.300 305 A C -1.241 176.239 177.584 -0.173 0.000 1.040 305 A CA -0.741 51.125 52.037 -0.284 0.000 0.697 305 A CB 1.329 20.076 19.000 -0.421 0.000 1.265 305 A HN 0.712 nan 8.150 nan 0.000 0.407 306 N N 0.351 118.964 118.700 -0.144 0.000 2.284 306 N HA 0.579 5.307 4.740 -0.020 0.000 0.289 306 N C -0.378 175.122 175.510 -0.016 0.000 1.179 306 N CA -0.387 52.615 53.050 -0.079 0.000 0.774 306 N CB 2.267 40.688 38.487 -0.110 0.000 1.548 306 N HN 0.924 nan 8.380 nan 0.000 0.473 307 A N 0.815 123.653 122.820 0.029 0.000 2.548 307 A HA -0.005 4.303 4.320 -0.020 0.000 0.247 307 A C 1.300 178.912 177.584 0.048 0.000 1.067 307 A CA 0.139 52.220 52.037 0.074 0.000 0.757 307 A CB -0.281 18.764 19.000 0.075 0.000 0.996 307 A HN 0.779 nan 8.150 nan 0.000 0.504 308 E N 1.852 122.084 120.200 0.054 0.000 2.510 308 E HA -0.180 4.158 4.350 -0.020 0.000 0.202 308 E C 0.005 176.647 176.600 0.070 0.000 1.072 308 E CA 1.164 57.571 56.400 0.012 0.000 0.883 308 E CB -0.054 29.649 29.700 0.006 0.000 0.818 308 E HN 0.741 nan 8.360 nan 0.000 0.548 309 D N 0.886 121.361 120.400 0.125 0.000 2.479 309 D HA -0.040 4.589 4.640 -0.020 0.000 0.218 309 D C -0.626 175.783 176.300 0.181 0.000 1.177 309 D CA -0.492 53.627 54.000 0.199 0.000 0.830 309 D CB -0.521 40.349 40.800 0.117 0.000 1.014 309 D HN 0.179 nan 8.370 nan 0.000 0.503 310 N N -0.015 118.779 118.700 0.157 0.000 2.800 310 N HA 0.135 4.863 4.740 -0.020 0.000 0.240 310 N C 0.302 175.912 175.510 0.167 0.000 1.096 310 N CA -0.651 52.471 53.050 0.120 0.000 0.877 310 N CB -0.157 38.357 38.487 0.045 0.000 1.138 310 N HN 0.061 nan 8.380 nan 0.000 0.509 311 H N -0.713 118.346 119.070 -0.018 0.000 2.518 311 H HA -0.040 4.504 4.556 -0.020 0.000 0.294 311 H C -1.215 174.098 175.328 -0.025 0.000 1.083 311 H CA -0.035 56.000 56.048 -0.021 0.000 1.264 311 H CB -0.512 29.241 29.762 -0.016 0.000 1.370 311 H HN 0.428 nan 8.280 nan 0.000 0.560 315 A N 1.209 124.018 122.820 -0.019 0.000 1.908 315 A HA -0.105 4.203 4.320 -0.020 0.000 0.218 315 A C 2.218 179.800 177.584 -0.003 0.000 1.181 315 A CA 2.333 54.367 52.037 -0.005 0.000 0.627 315 A CB -0.714 18.293 19.000 0.012 0.000 0.818 315 A HN 0.212 nan 8.150 nan 0.000 0.445 316 V N 0.748 120.657 119.914 -0.010 0.000 2.295 316 V HA -0.328 3.780 4.120 -0.020 0.000 0.246 316 V C 2.181 178.281 176.094 0.011 0.000 1.049 316 V CA 2.360 64.657 62.300 -0.004 0.000 1.024 316 V CB -1.141 30.671 31.823 -0.018 0.000 0.648 316 V HN 0.666 nan 8.190 nan 0.000 0.447 317 N N 0.061 118.747 118.700 -0.024 0.000 2.205 317 N HA -0.169 4.559 4.740 -0.020 0.000 0.186 317 N C 1.819 177.430 175.510 0.167 0.000 1.015 317 N CA 1.141 54.200 53.050 0.014 0.000 0.862 317 N CB -0.248 38.088 38.487 -0.253 0.000 0.986 317 N HN 0.515 nan 8.380 nan 0.000 0.429 318 A N 0.917 123.776 122.820 0.065 0.000 2.014 318 A HA 0.120 4.428 4.320 -0.020 0.000 0.218 318 A C 2.237 179.821 177.584 0.001 0.000 1.163 318 A CA 1.259 53.320 52.037 0.041 0.000 0.652 318 A CB -0.442 18.560 19.000 0.003 0.000 0.808 318 A HN 0.329 nan 8.150 nan 0.000 0.449 319 A N -1.113 121.718 122.820 0.018 0.000 2.121 319 A HA 0.154 4.462 4.320 -0.020 0.000 0.218 319 A C 1.513 179.110 177.584 0.021 0.000 1.154 319 A CA 1.086 53.129 52.037 0.009 0.000 0.679 319 A CB -0.232 18.782 19.000 0.023 0.000 0.795 319 A HN 0.355 nan 8.150 nan 0.000 0.458 320 L N -1.589 119.670 121.223 0.060 0.000 2.628 320 L HA 0.329 4.657 4.340 -0.020 0.000 0.229 320 L C 1.647 178.483 176.870 -0.058 0.000 1.137 320 L CA 0.939 55.836 54.840 0.095 0.000 0.909 320 L CB -0.204 41.966 42.059 0.185 0.000 1.137 320 L HN 0.567 nan 8.230 nan 0.000 0.470 321 G N -1.500 107.150 108.800 -0.249 0.000 2.213 321 G HA2 -0.278 3.670 3.960 -0.020 0.000 0.226 321 G HA3 -0.278 3.670 3.960 -0.020 0.000 0.226 321 G C 0.348 175.092 174.900 -0.259 0.000 0.992 321 G CA -0.483 44.339 45.100 -0.464 0.000 0.632 321 G HN 0.153 nan 8.290 nan 0.000 0.511 322 F N 2.667 122.556 119.950 -0.102 0.000 2.571 322 F HA 0.391 4.906 4.527 -0.020 0.000 0.384 322 F C 1.097 176.857 175.800 -0.067 0.000 1.058 322 F CA 0.481 58.437 58.000 -0.075 0.000 1.200 322 F CB 0.471 39.415 39.000 -0.095 0.000 1.077 322 F HN 0.129 nan 8.300 nan 0.000 0.558 323 E N 5.604 125.879 120.200 0.125 0.000 2.175 323 E HA 0.301 4.640 4.350 -0.020 0.000 0.278 323 E C -2.434 174.240 176.600 0.124 0.000 0.969 323 E CA -2.266 54.193 56.400 0.098 0.000 0.796 323 E CB 1.099 30.855 29.700 0.093 0.000 1.104 323 E HN 0.218 nan 8.360 nan 0.000 0.395 324 P HA -0.007 nan 4.420 nan 0.000 0.271 324 P C -0.941 176.440 177.300 0.135 0.000 1.216 324 P CA 0.326 63.454 63.100 0.047 0.000 0.771 324 P CB 0.472 32.164 31.700 -0.013 0.000 0.864 325 Y N 2.207 122.513 120.300 0.010 0.000 2.846 325 Y HA 0.144 4.682 4.550 -0.020 0.000 0.258 325 Y C -0.206 175.746 175.900 0.087 0.000 1.077 325 Y CA 0.329 58.476 58.100 0.078 0.000 1.270 325 Y CB 0.665 39.251 38.460 0.210 0.000 1.476 325 Y HN 0.356 nan 8.280 nan 0.000 0.460 326 D N -0.267 120.266 120.400 0.223 0.000 2.610 326 D HA 0.316 4.944 4.640 -0.020 0.000 0.271 326 D C -1.368 175.009 176.300 0.129 0.000 1.174 326 D CA -0.931 53.174 54.000 0.174 0.000 0.949 326 D CB 1.460 42.477 40.800 0.362 0.000 1.430 326 D HN 0.110 nan 8.370 nan 0.000 0.467 327 R N -0.123 120.471 120.500 0.156 0.000 2.494 327 R HA 0.438 4.766 4.340 -0.020 0.000 0.305 327 R C -1.362 175.096 176.300 0.262 0.000 0.959 327 R CA -0.793 55.371 56.100 0.106 0.000 0.864 327 R CB 0.872 31.208 30.300 0.060 0.000 1.159 327 R HN 0.414 nan 8.270 nan 0.000 0.446 328 W N 5.077 126.323 121.300 -0.090 0.000 2.316 328 W HA 0.286 4.936 4.660 -0.018 0.000 0.339 328 W C -0.639 175.573 176.519 -0.512 0.000 1.002 328 W CA -0.796 56.420 57.345 -0.215 0.000 1.465 328 W CB 0.971 30.310 29.460 -0.203 0.000 1.300 328 W HN 0.192 nan 8.180 nan 0.000 0.378 329 V N 5.222 125.062 119.914 -0.124 0.000 2.465 329 V HA 0.281 4.390 4.120 -0.020 0.000 0.279 329 V C -0.138 175.865 176.094 -0.153 0.000 1.045 329 V CA -0.743 61.452 62.300 -0.175 0.000 0.938 329 V CB 0.380 32.273 31.823 0.116 0.000 0.986 329 V HN 0.028 nan 8.190 nan 0.000 0.467 330 F N 3.597 123.691 119.950 0.240 0.000 2.404 330 F HA 0.539 5.054 4.527 -0.020 0.000 0.358 330 F C -0.092 175.872 175.800 0.273 0.000 1.120 330 F CA -0.712 57.438 58.000 0.250 0.000 1.144 330 F CB 0.494 39.587 39.000 0.155 0.000 1.133 330 F HN 0.432 nan 8.300 nan 0.000 0.495 331 W N 0.976 122.410 121.300 0.224 0.000 2.703 331 W HA 0.727 5.375 4.660 -0.019 0.000 0.359 331 W C -0.070 176.564 176.519 0.192 0.000 1.168 331 W CA -0.898 56.549 57.345 0.170 0.000 1.177 331 W CB 1.396 30.918 29.460 0.105 0.000 1.434 331 W HN 0.291 nan 8.180 nan 0.000 0.618 332 T N 0.266 115.093 114.554 0.455 0.000 2.932 332 T HA 0.752 5.091 4.350 -0.020 0.000 0.318 332 T C -1.641 173.277 174.700 0.362 0.000 1.265 332 T CA -0.404 61.892 62.100 0.327 0.000 1.036 332 T CB 0.881 69.882 68.868 0.222 0.000 1.209 332 T HN 0.711 nan 8.240 nan 0.000 0.484 333 A N 2.843 125.855 122.820 0.321 0.000 2.594 333 A HA 0.758 5.067 4.320 -0.020 0.000 0.295 333 A C -1.061 176.657 177.584 0.223 0.000 1.071 333 A CA -0.807 51.441 52.037 0.352 0.000 0.685 333 A CB 1.364 20.702 19.000 0.562 0.000 1.285 333 A HN 0.774 nan 8.150 nan 0.000 0.405 334 E N 0.694 121.009 120.200 0.192 0.000 2.331 334 E HA 0.440 4.778 4.350 -0.020 0.000 0.272 334 E C 1.098 177.735 176.600 0.062 0.000 1.036 334 E CA 0.130 56.592 56.400 0.103 0.000 0.864 334 E CB 1.523 31.273 29.700 0.085 0.000 1.035 334 E HN 0.744 nan 8.360 nan 0.000 0.408 335 A N 3.194 126.013 122.820 -0.000 0.000 1.969 335 A HA 0.159 4.467 4.320 -0.020 0.000 0.218 335 A C 1.107 178.660 177.584 -0.052 0.000 1.169 335 A CA 1.284 53.279 52.037 -0.069 0.000 0.635 335 A CB -0.694 18.263 19.000 -0.073 0.000 0.810 335 A HN 0.863 nan 8.150 nan 0.000 0.445 336 G N -1.489 107.304 108.800 -0.012 0.000 2.661 336 G HA2 0.101 4.049 3.960 -0.020 0.000 0.685 336 G HA3 0.101 4.049 3.960 -0.020 0.000 0.685 336 G C -2.960 171.929 174.900 -0.017 0.000 1.298 336 G CA -0.405 44.693 45.100 -0.003 0.000 0.855 336 G HN 0.500 nan 8.290 nan 0.000 0.560 337 P HA 0.521 nan 4.420 nan 0.000 0.281 337 P C 0.473 177.756 177.300 -0.028 0.000 1.249 337 P CA -0.205 62.885 63.100 -0.017 0.000 0.810 337 P CB 1.767 33.462 31.700 -0.008 0.000 1.008 338 S N -0.268 115.413 115.700 -0.032 0.000 2.486 338 S HA 0.073 4.531 4.470 -0.020 0.000 0.220 338 S C 0.315 174.898 174.600 -0.029 0.000 1.011 338 S CA 0.509 58.685 58.200 -0.038 0.000 0.921 338 S CB -0.089 63.085 63.200 -0.045 0.000 0.785 338 S HN 0.550 nan 8.310 nan 0.000 0.517 339 D N 0.000 120.388 120.400 -0.021 0.000 6.856 339 D HA 0.000 4.628 4.640 -0.020 0.000 0.175 339 D CA 0.000 53.990 54.000 -0.016 0.000 0.868 339 D CB 0.000 40.792 40.800 -0.013 0.000 0.688 339 D HN 0.000 nan 8.370 nan 0.000 0.683