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 2vyp_1_A DATA FIRST_RESID 5 DATA SEQUENCE TTALVCDNGS GLVKAGFAGD DAPRAVFPSI VGRPXXXXXX XXXXXXDSYV DATA SEQUENCE GDEAQSKRGI LTLKYPIEHG IITNWDDMEK IWHHTFYNEL RVAPEEHPTL DATA SEQUENCE LTEAPLNPKA NREKMTQIMF ETFNVPAMYV AIQAVLSLYA SGRTTGIVLD DATA SEQUENCE SGDGVTHNVP IYEGYALPHA IMRLDLAGRD LTDYLMKILT ERGYSFVTTA DATA SEQUENCE EREIVRDIKE KLCYVALDFE NEMATAASSS SLEKSYELPD GQVITIGNER DATA SEQUENCE FRCPETLFQP SFIGMESAGI HETTYNSIMK CDIDIRKDLY ANNVMSGGTT DATA SEQUENCE MYPGIADRMQ KEITALAPST MKIKIIAPPE RKYSVWIGGS ILASLSTFQQ DATA SEQUENCE MWITKQEYDE AGPSIVHRKC 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.712 174.700 0.020 0.000 1.109 5 T CA 0.000 62.048 62.100 -0.087 0.000 1.349 5 T CB 0.000 68.842 68.868 -0.044 0.000 0.612 6 T N 1.992 116.624 114.554 0.130 0.000 2.901 6 T HA 0.719 5.068 4.350 -0.001 0.000 0.301 6 T C 0.503 175.405 174.700 0.337 0.000 1.012 6 T CA -0.017 62.227 62.100 0.239 0.000 1.135 6 T CB 1.063 70.093 68.868 0.271 0.000 0.936 6 T HN 0.879 nan 8.240 nan 0.000 0.539 7 A N 3.783 126.751 122.820 0.246 0.000 2.316 7 A HA 0.663 4.982 4.320 -0.001 0.000 0.284 7 A C 0.190 177.887 177.584 0.188 0.000 1.115 7 A CA -0.976 51.179 52.037 0.196 0.000 0.812 7 A CB 0.230 19.410 19.000 0.301 0.000 1.064 7 A HN 0.926 nan 8.150 nan 0.000 0.489 8 L N 1.707 122.983 121.223 0.089 0.000 2.325 8 L HA 0.549 4.888 4.340 -0.001 0.000 0.279 8 L C -0.744 176.152 176.870 0.044 0.000 1.054 8 L CA -0.796 54.041 54.840 -0.005 0.000 0.804 8 L CB 1.632 43.647 42.059 -0.074 0.000 1.200 8 L HN 0.383 nan 8.230 nan 0.000 0.436 9 V N 1.830 121.752 119.914 0.014 0.000 2.407 9 V HA 0.259 4.378 4.120 -0.001 0.000 0.291 9 V C -0.628 175.547 176.094 0.134 0.000 1.018 9 V CA -0.529 61.742 62.300 -0.049 0.000 0.842 9 V CB 1.760 33.284 31.823 -0.499 0.000 0.996 9 V HN 0.879 nan 8.190 nan 0.000 0.426 10 C N 4.597 123.950 119.300 0.089 0.000 2.316 10 C HA 0.630 5.090 4.460 -0.001 0.000 0.324 10 C C -0.493 174.585 174.990 0.146 0.000 1.226 10 C CA -0.482 58.615 59.018 0.133 0.000 1.450 10 C CB 0.224 27.993 27.740 0.048 0.000 2.123 10 C HN 0.961 nan 8.230 nan 0.000 0.454 11 D N 4.259 124.783 120.400 0.207 0.000 2.454 11 D HA 0.290 4.929 4.640 -0.001 0.000 0.225 11 D C -0.320 176.030 176.300 0.083 0.000 1.081 11 D CA 0.019 54.111 54.000 0.154 0.000 0.864 11 D CB 0.392 41.324 40.800 0.218 0.000 1.040 11 D HN 0.666 nan 8.370 nan 0.000 0.517 12 N N 2.431 121.174 118.700 0.072 0.000 2.420 12 N HA 0.522 5.262 4.740 -0.001 0.000 0.249 12 N C 0.129 175.624 175.510 -0.025 0.000 1.033 12 N CA -0.495 52.557 53.050 0.004 0.000 0.944 12 N CB 1.659 40.171 38.487 0.042 0.000 1.113 12 N HN 0.407 nan 8.380 nan 0.000 0.502 13 G N -0.039 108.725 108.800 -0.060 0.000 2.509 13 G HA2 0.183 4.142 3.960 -0.001 0.000 0.328 13 G HA3 0.183 4.142 3.960 -0.001 0.000 0.328 13 G C 0.584 175.448 174.900 -0.060 0.000 1.194 13 G CA -0.595 44.475 45.100 -0.050 0.000 0.967 13 G HN 0.444 nan 8.290 nan 0.000 0.488 14 S N -0.257 115.413 115.700 -0.049 0.000 2.370 14 S HA -0.110 4.360 4.470 -0.001 0.000 0.226 14 S C 2.212 176.818 174.600 0.010 0.000 1.033 14 S CA 1.772 59.941 58.200 -0.052 0.000 1.011 14 S CB -0.161 62.981 63.200 -0.097 0.000 0.852 14 S HN 0.824 nan 8.310 nan 0.000 0.457 15 G N -0.368 108.429 108.800 -0.005 0.000 2.720 15 G HA2 0.445 4.404 3.960 -0.001 0.000 0.204 15 G HA3 0.445 4.404 3.960 -0.001 0.000 0.204 15 G C 0.205 175.108 174.900 0.004 0.000 1.113 15 G CA -0.175 44.961 45.100 0.060 0.000 0.805 15 G HN 0.322 nan 8.290 nan 0.000 0.536 16 L N 0.921 122.102 121.223 -0.070 0.000 2.388 16 L HA 0.588 4.927 4.340 -0.001 0.000 0.264 16 L C -0.953 175.782 176.870 -0.226 0.000 0.998 16 L CA -1.078 53.673 54.840 -0.148 0.000 0.817 16 L CB 2.905 44.904 42.059 -0.100 0.000 1.338 16 L HN -0.225 nan 8.230 nan 0.000 0.414 17 V N 1.924 121.565 119.914 -0.455 0.000 2.472 17 V HA 0.446 4.565 4.120 -0.001 0.000 0.290 17 V C -0.424 175.435 176.094 -0.391 0.000 1.037 17 V CA -0.688 61.317 62.300 -0.491 0.000 0.908 17 V CB 1.687 32.971 31.823 -0.899 0.000 0.985 17 V HN 0.580 nan 8.190 nan 0.000 0.454 18 K N 3.376 123.687 120.400 -0.149 0.000 2.502 18 K HA 0.836 5.155 4.320 -0.001 0.000 0.254 18 K C -0.627 175.973 176.600 0.001 0.000 0.947 18 K CA 0.004 56.234 56.287 -0.094 0.000 0.834 18 K CB 2.017 34.547 32.500 0.051 0.000 1.112 18 K HN 0.903 nan 8.250 nan 0.000 0.427 19 A N 1.510 124.266 122.820 -0.107 0.000 2.498 19 A HA 0.957 5.276 4.320 -0.001 0.000 0.298 19 A C -0.405 177.158 177.584 -0.036 0.000 1.075 19 A CA -0.172 51.916 52.037 0.085 0.000 0.714 19 A CB 1.763 20.780 19.000 0.029 0.000 1.299 19 A HN 0.714 nan 8.150 nan 0.000 0.407 20 G N -0.600 108.319 108.800 0.198 0.000 2.435 20 G HA2 0.543 4.502 3.960 -0.001 0.000 0.296 20 G HA3 0.543 4.502 3.960 -0.001 0.000 0.296 20 G C -1.757 173.119 174.900 -0.040 0.000 1.240 20 G CA -0.571 44.557 45.100 0.046 0.000 0.872 20 G HN 0.670 nan 8.290 nan 0.000 0.480 21 F N 1.344 121.542 119.950 0.414 0.000 2.469 21 F HA 0.705 5.231 4.527 -0.002 0.000 0.332 21 F C 0.874 176.798 175.800 0.206 0.000 1.103 21 F CA -0.400 57.736 58.000 0.227 0.000 0.979 21 F CB 2.169 41.247 39.000 0.131 0.000 1.137 21 F HN 0.642 nan 8.300 nan 0.000 0.463 22 A N 1.798 124.761 122.820 0.238 0.000 2.520 22 A HA 0.457 4.776 4.320 -0.001 0.000 0.245 22 A C 1.187 178.852 177.584 0.136 0.000 1.072 22 A CA 0.855 52.940 52.037 0.079 0.000 0.761 22 A CB -0.616 18.435 19.000 0.085 0.000 1.004 22 A HN 1.554 nan 8.150 nan 0.000 0.499 23 G N 2.017 110.867 108.800 0.083 0.000 2.284 23 G HA2 -0.167 3.793 3.960 -0.001 0.000 0.216 23 G HA3 -0.167 3.793 3.960 -0.001 0.000 0.216 23 G C -0.072 174.909 174.900 0.136 0.000 1.009 23 G CA 0.193 45.348 45.100 0.093 0.000 0.625 23 G HN 0.776 nan 8.290 nan 0.000 0.501 24 D N 1.182 121.728 120.400 0.243 0.000 2.341 24 D HA 0.463 5.102 4.640 -0.001 0.000 0.245 24 D C 0.621 177.120 176.300 0.332 0.000 1.106 24 D CA -0.386 53.782 54.000 0.281 0.000 0.905 24 D CB 0.959 41.980 40.800 0.369 0.000 1.202 24 D HN 0.068 nan 8.370 nan 0.000 0.426 25 D N -0.112 120.416 120.400 0.214 0.000 2.355 25 D HA 0.187 4.826 4.640 -0.001 0.000 0.218 25 D C 0.134 176.550 176.300 0.194 0.000 1.004 25 D CA 0.455 54.569 54.000 0.191 0.000 0.880 25 D CB 0.287 41.144 40.800 0.095 0.000 0.911 25 D HN 0.374 nan 8.370 nan 0.000 0.528 26 A N 0.457 123.337 122.820 0.099 0.000 2.594 26 A HA 0.577 4.896 4.320 -0.001 0.000 0.295 26 A C -2.792 174.285 177.584 -0.845 0.000 1.071 26 A CA -1.299 50.574 52.037 -0.274 0.000 0.685 26 A CB 1.578 20.421 19.000 -0.261 0.000 1.285 26 A HN -0.219 nan 8.150 nan 0.000 0.405 27 P HA 0.254 nan 4.420 nan 0.000 0.275 27 P C 0.107 177.009 177.300 -0.664 0.000 1.228 27 P CA -0.278 61.886 63.100 -1.560 0.000 0.786 27 P CB 0.839 31.624 31.700 -1.525 0.000 0.927 28 R N 1.393 121.665 120.500 -0.379 0.000 2.153 28 R HA 0.172 4.511 4.340 -0.001 0.000 0.218 28 R C 0.737 176.956 176.300 -0.135 0.000 1.072 28 R CA 0.652 56.659 56.100 -0.156 0.000 0.990 28 R CB -0.500 29.806 30.300 0.011 0.000 0.889 28 R HN 0.566 nan 8.270 nan 0.000 0.452 29 A N 0.669 123.399 122.820 -0.151 0.000 2.374 29 A HA 0.602 4.921 4.320 -0.001 0.000 0.305 29 A C -1.035 176.547 177.584 -0.003 0.000 1.053 29 A CA -0.522 51.519 52.037 0.007 0.000 0.726 29 A CB 2.057 21.132 19.000 0.124 0.000 1.229 29 A HN -0.064 nan 8.150 nan 0.000 0.431 30 V N 3.292 123.255 119.914 0.083 0.000 2.569 30 V HA 0.746 4.865 4.120 -0.001 0.000 0.301 30 V C -0.994 175.195 176.094 0.158 0.000 1.044 30 V CA -0.358 61.951 62.300 0.015 0.000 0.874 30 V CB 0.785 32.617 31.823 0.016 0.000 1.002 30 V HN 1.073 nan 8.190 nan 0.000 0.424 31 F N 3.693 123.646 119.950 0.005 0.000 2.713 31 F HA 0.888 5.414 4.527 -0.002 0.000 0.311 31 F C -3.222 172.571 175.800 -0.012 0.000 1.141 31 F CA -2.933 55.069 58.000 0.003 0.000 0.939 31 F CB 1.338 40.352 39.000 0.022 0.000 1.325 31 F HN 0.246 nan 8.300 nan 0.000 0.453 32 P HA 0.093 nan 4.420 nan 0.000 0.268 32 P C -0.279 177.009 177.300 -0.020 0.000 1.204 32 P CA -0.061 63.054 63.100 0.025 0.000 0.768 32 P CB 1.288 33.006 31.700 0.030 0.000 0.842 33 S N 3.886 119.523 115.700 -0.105 0.000 4.139 33 S HA 0.347 4.816 4.470 -0.001 0.000 0.215 33 S C 0.187 174.655 174.600 -0.220 0.000 1.390 33 S CA -0.593 57.525 58.200 -0.136 0.000 0.885 33 S CB -1.855 61.272 63.200 -0.121 0.000 1.560 33 S HN 0.327 nan 8.310 nan 0.000 0.449 34 I N -0.241 120.185 120.570 -0.240 0.000 2.865 34 I HA 0.789 4.958 4.170 -0.001 0.000 0.302 34 I C -1.314 174.672 176.117 -0.219 0.000 1.140 34 I CA -1.247 59.816 61.300 -0.396 0.000 1.021 34 I CB 2.294 39.963 38.000 -0.551 0.000 1.233 34 I HN -0.056 nan 8.210 nan 0.000 0.427 35 V N 2.513 122.303 119.914 -0.207 0.000 2.656 35 V HA 0.835 4.955 4.120 -0.001 0.000 0.307 35 V C 0.249 176.291 176.094 -0.087 0.000 1.051 35 V CA -0.311 61.920 62.300 -0.115 0.000 0.893 35 V CB 1.825 33.595 31.823 -0.089 0.000 0.999 35 V HN 1.038 nan 8.190 nan 0.000 0.426 36 G N 3.884 112.672 108.800 -0.020 0.000 2.566 36 G HA2 0.757 4.717 3.960 -0.001 0.000 0.311 36 G HA3 0.757 4.717 3.960 -0.001 0.000 0.311 36 G C -1.035 173.910 174.900 0.076 0.000 1.322 36 G CA -0.719 44.391 45.100 0.017 0.000 0.969 36 G HN 0.433 nan 8.290 nan 0.000 0.490 37 R N 1.937 122.468 120.500 0.051 0.000 2.778 37 R HA 0.571 4.910 4.340 -0.001 0.000 0.277 37 R C -2.516 173.824 176.300 0.067 0.000 0.977 37 R CA -2.101 54.034 56.100 0.059 0.000 0.950 37 R CB 2.032 32.347 30.300 0.025 0.000 1.165 37 R HN 0.396 nan 8.270 nan 0.000 0.474 52 S N -1.089 114.455 115.700 -0.260 0.000 2.566 52 S HA 0.705 5.175 4.470 -0.001 0.000 0.298 52 S C -1.390 172.973 174.600 -0.395 0.000 1.083 52 S CA -0.581 57.493 58.200 -0.210 0.000 0.978 52 S CB 1.098 64.237 63.200 -0.102 0.000 1.073 52 S HN 0.383 nan 8.310 nan 0.000 0.491 53 Y N 0.260 120.527 120.300 -0.055 0.000 2.446 53 Y HA 0.659 5.208 4.550 -0.001 0.000 0.345 53 Y C -0.235 175.581 175.900 -0.141 0.000 0.984 53 Y CA -0.836 57.214 58.100 -0.083 0.000 1.058 53 Y CB 1.529 39.945 38.460 -0.073 0.000 1.220 53 Y HN 0.319 nan 8.280 nan 0.000 0.455 54 V N 1.912 121.769 119.914 -0.096 0.000 2.823 54 V HA 0.782 4.901 4.120 -0.001 0.000 0.312 54 V C 0.555 176.398 176.094 -0.417 0.000 1.072 54 V CA -0.277 61.844 62.300 -0.299 0.000 0.937 54 V CB 1.203 32.733 31.823 -0.488 0.000 1.013 54 V HN 1.084 nan 8.190 nan 0.000 0.430 55 G N 2.970 111.636 108.800 -0.224 0.000 2.622 55 G HA2 -0.308 3.651 3.960 -0.001 0.000 0.307 55 G HA3 -0.308 3.651 3.960 -0.001 0.000 0.307 55 G C 0.623 175.502 174.900 -0.034 0.000 1.226 55 G CA 0.814 45.898 45.100 -0.027 0.000 0.997 55 G HN 0.683 nan 8.290 nan 0.000 0.551 56 D N 0.445 120.834 120.400 -0.018 0.000 2.116 56 D HA -0.088 4.551 4.640 -0.001 0.000 0.193 56 D C 2.142 178.423 176.300 -0.031 0.000 0.998 56 D CA 1.695 55.697 54.000 0.003 0.000 0.836 56 D CB -0.318 40.494 40.800 0.020 0.000 0.951 56 D HN 0.666 nan 8.370 nan 0.000 0.449 57 E N 0.328 120.506 120.200 -0.037 0.000 2.106 57 E HA -0.106 4.243 4.350 -0.001 0.000 0.192 57 E C 2.016 178.538 176.600 -0.129 0.000 0.984 57 E CA 0.824 57.199 56.400 -0.041 0.000 0.806 57 E CB 0.043 29.791 29.700 0.080 0.000 0.750 57 E HN 0.174 nan 8.360 nan 0.000 0.458 58 A N 0.643 123.420 122.820 -0.071 0.000 1.972 58 A HA -0.240 4.079 4.320 -0.001 0.000 0.219 58 A C 2.073 179.591 177.584 -0.110 0.000 1.169 58 A CA 1.679 53.664 52.037 -0.087 0.000 0.635 58 A CB -0.470 18.505 19.000 -0.042 0.000 0.810 58 A HN 0.257 nan 8.150 nan 0.000 0.446 59 Q N 0.345 120.096 119.800 -0.082 0.000 2.083 59 Q HA -0.077 4.262 4.340 -0.001 0.000 0.198 59 Q C 2.140 178.102 176.000 -0.064 0.000 0.969 59 Q CA 2.154 57.921 55.803 -0.059 0.000 0.838 59 Q CB -0.447 28.276 28.738 -0.026 0.000 0.900 59 Q HN 0.552 nan 8.270 nan 0.000 0.436 60 S N 0.598 116.252 115.700 -0.078 0.000 2.370 60 S HA -0.123 4.346 4.470 -0.001 0.000 0.226 60 S C 1.125 175.661 174.600 -0.106 0.000 1.033 60 S CA 1.640 59.792 58.200 -0.080 0.000 1.011 60 S CB -0.175 62.973 63.200 -0.086 0.000 0.852 60 S HN 0.383 nan 8.310 nan 0.000 0.457 61 K N 1.405 121.703 120.400 -0.171 0.000 2.577 61 K HA 0.163 4.482 4.320 -0.001 0.000 0.210 61 K C 1.638 178.154 176.600 -0.140 0.000 1.048 61 K CA -0.257 55.913 56.287 -0.196 0.000 1.188 61 K CB 0.177 32.452 32.500 -0.375 0.000 0.910 61 K HN 0.365 nan 8.250 nan 0.000 0.483 62 R N 0.128 120.572 120.500 -0.093 0.000 2.154 62 R HA -0.153 4.186 4.340 -0.001 0.000 0.248 62 R C 1.839 178.115 176.300 -0.040 0.000 1.155 62 R CA 1.785 57.850 56.100 -0.058 0.000 0.979 62 R CB -0.949 29.331 30.300 -0.034 0.000 0.869 62 R HN 0.207 nan 8.270 nan 0.000 0.452 63 G N 2.196 110.972 108.800 -0.040 0.000 2.446 63 G HA2 -0.191 3.768 3.960 -0.001 0.000 0.217 63 G HA3 -0.191 3.768 3.960 -0.001 0.000 0.217 63 G C 1.495 176.380 174.900 -0.025 0.000 1.168 63 G CA 0.871 45.956 45.100 -0.025 0.000 0.771 63 G HN 0.198 nan 8.290 nan 0.000 0.551 64 I N 0.807 121.353 120.570 -0.041 0.000 2.406 64 I HA 0.161 4.330 4.170 -0.001 0.000 0.249 64 I C 1.531 177.637 176.117 -0.018 0.000 1.122 64 I CA 0.370 61.652 61.300 -0.030 0.000 1.431 64 I CB -1.011 36.963 38.000 -0.044 0.000 1.087 64 I HN 0.059 nan 8.210 nan 0.000 0.424 65 L N 0.506 121.711 121.223 -0.031 0.000 2.416 65 L HA 0.274 4.613 4.340 -0.001 0.000 0.262 65 L C 0.544 177.410 176.870 -0.006 0.000 1.093 65 L CA -0.433 54.401 54.840 -0.010 0.000 0.801 65 L CB 0.995 43.041 42.059 -0.022 0.000 1.191 65 L HN 0.116 nan 8.230 nan 0.000 0.459 66 T N -0.129 114.427 114.554 0.003 0.000 2.788 66 T HA 0.575 4.924 4.350 -0.001 0.000 0.296 66 T C -0.409 174.286 174.700 -0.008 0.000 1.009 66 T CA -0.735 61.367 62.100 0.004 0.000 0.949 66 T CB 0.317 69.192 68.868 0.011 0.000 0.946 66 T HN 0.306 nan 8.240 nan 0.000 0.453 67 L N 2.885 124.098 121.223 -0.017 0.000 2.399 67 L HA 0.614 4.953 4.340 -0.001 0.000 0.266 67 L C 0.530 177.373 176.870 -0.045 0.000 1.114 67 L CA -0.842 53.959 54.840 -0.065 0.000 0.804 67 L CB 0.888 42.882 42.059 -0.108 0.000 1.146 67 L HN 0.610 nan 8.230 nan 0.000 0.451 68 K N 1.665 121.994 120.400 -0.118 0.000 2.501 68 K HA 0.421 4.741 4.320 -0.001 0.000 0.252 68 K C -1.794 174.713 176.600 -0.154 0.000 0.934 68 K CA -0.718 55.539 56.287 -0.049 0.000 0.797 68 K CB 2.325 34.809 32.500 -0.027 0.000 1.270 68 K HN 0.241 nan 8.250 nan 0.000 0.431 69 Y N 2.171 122.422 120.300 -0.081 0.000 2.385 69 Y HA 0.196 4.745 4.550 -0.002 0.000 0.341 69 Y C -1.626 174.191 175.900 -0.138 0.000 0.965 69 Y CA -2.082 55.953 58.100 -0.109 0.000 1.180 69 Y CB 1.050 39.441 38.460 -0.116 0.000 1.139 69 Y HN 0.498 nan 8.280 nan 0.000 0.502 70 P HA -0.037 nan 4.420 nan 0.000 0.226 70 P C -0.237 176.939 177.300 -0.208 0.000 1.153 70 P CA 1.303 64.302 63.100 -0.167 0.000 0.777 70 P CB 0.586 32.135 31.700 -0.252 0.000 0.794 71 I N 0.092 120.579 120.570 -0.138 0.000 2.378 71 I HA 0.256 4.426 4.170 -0.001 0.000 0.291 71 I C 0.058 176.107 176.117 -0.113 0.000 0.992 71 I CA -0.631 60.582 61.300 -0.146 0.000 1.154 71 I CB 1.948 39.866 38.000 -0.136 0.000 1.315 71 I HN -0.247 nan 8.210 nan 0.000 0.448 72 E N 5.433 125.556 120.200 -0.129 0.000 2.191 72 E HA 0.349 4.698 4.350 -0.001 0.000 0.263 72 E C -0.758 175.768 176.600 -0.123 0.000 0.881 72 E CA -0.714 55.555 56.400 -0.217 0.000 0.757 72 E CB 1.007 30.595 29.700 -0.186 0.000 1.147 72 E HN 0.550 nan 8.360 nan 0.000 0.414 73 H N 1.811 120.847 119.070 -0.058 0.000 2.713 73 H HA -0.234 4.321 4.556 -0.002 0.000 0.311 73 H C 1.039 176.369 175.328 0.003 0.000 1.175 73 H CA 1.097 57.122 56.048 -0.038 0.000 1.143 73 H CB -1.443 28.296 29.762 -0.038 0.000 1.434 73 H HN 1.098 nan 8.280 nan 0.000 0.418 74 G N -0.818 108.015 108.800 0.055 0.000 2.212 74 G HA2 -0.316 3.643 3.960 -0.001 0.000 0.266 74 G HA3 -0.316 3.643 3.960 -0.001 0.000 0.266 74 G C 0.217 175.138 174.900 0.034 0.000 0.978 74 G CA 0.370 45.503 45.100 0.055 0.000 0.632 74 G HN 0.423 nan 8.290 nan 0.000 0.537 75 I N 1.509 122.097 120.570 0.030 0.000 2.359 75 I HA 0.436 4.605 4.170 -0.001 0.000 0.294 75 I C 1.001 177.061 176.117 -0.094 0.000 0.987 75 I CA -1.897 59.409 61.300 0.010 0.000 1.225 75 I CB 1.262 39.299 38.000 0.062 0.000 1.366 75 I HN 0.021 nan 8.210 nan 0.000 0.466 76 I N 5.767 126.216 120.570 -0.203 0.000 2.517 76 I HA -0.008 4.161 4.170 -0.001 0.000 0.285 76 I C 1.434 177.234 176.117 -0.529 0.000 1.106 76 I CA 0.327 61.322 61.300 -0.509 0.000 1.402 76 I CB 0.590 38.024 38.000 -0.943 0.000 1.399 76 I HN 0.755 nan 8.210 nan 0.000 0.535 77 T N 0.821 115.128 114.554 -0.412 0.000 2.978 77 T HA 0.078 4.427 4.350 -0.001 0.000 0.248 77 T C 0.740 175.301 174.700 -0.232 0.000 1.018 77 T CA -0.162 61.807 62.100 -0.218 0.000 1.026 77 T CB 0.143 68.967 68.868 -0.073 0.000 1.032 77 T HN 0.430 nan 8.240 nan 0.000 0.485 78 N N 0.149 118.660 118.700 -0.315 0.000 2.621 78 N HA 0.243 4.982 4.740 -0.001 0.000 0.237 78 N C -0.484 174.881 175.510 -0.241 0.000 0.997 78 N CA -0.771 52.178 53.050 -0.168 0.000 0.918 78 N CB 0.539 38.969 38.487 -0.096 0.000 1.122 78 N HN 0.373 nan 8.380 nan 0.000 0.510 79 W N 1.563 122.868 121.300 0.008 0.000 2.436 79 W HA -0.031 4.629 4.660 -0.001 0.000 0.284 79 W C 1.905 178.442 176.519 0.030 0.000 1.225 79 W CA 0.286 57.646 57.345 0.026 0.000 1.271 79 W CB 0.001 29.510 29.460 0.081 0.000 1.114 79 W HN 0.507 nan 8.180 nan 0.000 0.559 80 D N 0.430 120.967 120.400 0.229 0.000 2.092 80 D HA -0.211 4.428 4.640 -0.001 0.000 0.193 80 D C 1.524 177.869 176.300 0.076 0.000 0.994 80 D CA 1.896 55.982 54.000 0.143 0.000 0.828 80 D CB -0.217 40.642 40.800 0.098 0.000 0.963 80 D HN -0.095 nan 8.370 nan 0.000 0.450 81 D N -0.788 119.617 120.400 0.010 0.000 2.224 81 D HA -0.101 4.538 4.640 -0.001 0.000 0.205 81 D C 1.846 178.076 176.300 -0.117 0.000 0.965 81 D CA 0.397 54.370 54.000 -0.045 0.000 0.852 81 D CB -0.254 40.502 40.800 -0.073 0.000 0.947 81 D HN 0.253 nan 8.370 nan 0.000 0.494 82 M N 0.832 120.310 119.600 -0.203 0.000 2.175 82 M HA -0.093 4.386 4.480 -0.001 0.000 0.264 82 M C 1.660 177.758 176.300 -0.337 0.000 1.063 82 M CA 1.435 56.451 55.300 -0.473 0.000 1.119 82 M CB -0.097 32.076 32.600 -0.712 0.000 1.377 82 M HN -0.098 nan 8.290 nan 0.000 0.415 83 E N -0.416 119.840 120.200 0.094 0.000 2.110 83 E HA -0.230 4.119 4.350 -0.001 0.000 0.193 83 E C 1.942 178.802 176.600 0.433 0.000 0.988 83 E CA 1.323 58.003 56.400 0.466 0.000 0.804 83 E CB -0.119 29.820 29.700 0.398 0.000 0.745 83 E HN 0.559 nan 8.360 nan 0.000 0.458 84 K N 0.457 120.981 120.400 0.206 0.000 2.057 84 K HA -0.130 4.189 4.320 -0.001 0.000 0.207 84 K C 2.183 178.923 176.600 0.234 0.000 1.049 84 K CA 1.049 57.454 56.287 0.197 0.000 0.931 84 K CB -0.138 32.404 32.500 0.069 0.000 0.714 84 K HN 0.136 nan 8.250 nan 0.000 0.440 85 I N -0.133 120.485 120.570 0.080 0.000 2.179 85 I HA -0.274 3.895 4.170 -0.001 0.000 0.242 85 I C 2.201 178.401 176.117 0.137 0.000 1.088 85 I CA 1.092 62.433 61.300 0.067 0.000 1.357 85 I CB -0.281 37.636 38.000 -0.139 0.000 1.051 85 I HN 0.311 nan 8.210 nan 0.000 0.409 86 W N 0.586 121.912 121.300 0.042 0.000 2.358 86 W HA -0.224 4.436 4.660 -0.000 0.000 0.303 86 W C 2.700 179.050 176.519 -0.280 0.000 1.208 86 W CA 1.663 58.807 57.345 -0.334 0.000 1.274 86 W CB -1.390 27.828 29.460 -0.402 0.000 1.138 86 W HN 0.341 nan 8.180 nan 0.000 0.515 87 H N -1.215 118.130 119.070 0.457 0.000 2.319 87 H HA -0.241 4.314 4.556 -0.002 0.000 0.299 87 H C 2.270 177.878 175.328 0.467 0.000 1.092 87 H CA 2.717 59.169 56.048 0.673 0.000 1.302 87 H CB -0.599 29.535 29.762 0.619 0.000 1.373 87 H HN 0.132 nan 8.280 nan 0.000 0.497 88 H N -0.868 118.363 119.070 0.268 0.000 2.387 88 H HA -0.091 4.464 4.556 -0.002 0.000 0.299 88 H C 1.962 177.270 175.328 -0.033 0.000 1.090 88 H CA 2.150 58.251 56.048 0.089 0.000 1.332 88 H CB -0.182 29.592 29.762 0.019 0.000 1.386 88 H HN 0.374 nan 8.280 nan 0.000 0.516 89 T N 0.076 114.626 114.554 -0.006 0.000 2.701 89 T HA -0.109 4.240 4.350 -0.001 0.000 0.263 89 T C 1.547 176.106 174.700 -0.235 0.000 1.040 89 T CA 1.486 63.519 62.100 -0.112 0.000 1.147 89 T CB -0.414 68.382 68.868 -0.120 0.000 0.865 89 T HN 0.184 nan 8.240 nan 0.000 0.426 90 F N 0.417 120.259 119.950 -0.179 0.000 2.084 90 F HA 0.050 4.576 4.527 -0.001 0.000 0.296 90 F C 2.192 177.733 175.800 -0.432 0.000 1.111 90 F CA 0.652 58.418 58.000 -0.390 0.000 1.224 90 F CB -1.151 37.480 39.000 -0.615 0.000 0.991 90 F HN 0.201 nan 8.300 nan 0.000 0.471 91 Y N -0.578 119.686 120.300 -0.060 0.000 2.314 91 Y HA -0.041 4.509 4.550 -0.001 0.000 0.294 91 Y C 2.007 177.814 175.900 -0.156 0.000 1.119 91 Y CA 1.286 59.308 58.100 -0.131 0.000 1.179 91 Y CB -0.814 37.484 38.460 -0.269 0.000 1.025 91 Y HN 0.059 nan 8.280 nan 0.000 0.541 92 N N -1.048 117.563 118.700 -0.150 0.000 2.436 92 N HA -0.063 4.676 4.740 -0.001 0.000 0.178 92 N C 1.565 176.897 175.510 -0.296 0.000 1.026 92 N CA 0.666 53.554 53.050 -0.269 0.000 0.880 92 N CB 0.197 38.371 38.487 -0.521 0.000 1.061 92 N HN 0.116 nan 8.380 nan 0.000 0.434 93 E N 0.831 120.806 120.200 -0.377 0.000 2.045 93 E HA 0.082 4.431 4.350 -0.001 0.000 0.190 93 E C 1.882 178.414 176.600 -0.113 0.000 0.968 93 E CA 0.678 56.927 56.400 -0.250 0.000 0.813 93 E CB -0.081 29.470 29.700 -0.249 0.000 0.780 93 E HN 0.306 nan 8.360 nan 0.000 0.455 94 L N -0.056 121.099 121.223 -0.113 0.000 2.341 94 L HA 0.135 4.475 4.340 -0.001 0.000 0.214 94 L C 0.319 177.207 176.870 0.031 0.000 1.115 94 L CA 0.066 54.866 54.840 -0.067 0.000 0.820 94 L CB -0.146 41.774 42.059 -0.231 0.000 0.944 94 L HN 0.055 nan 8.230 nan 0.000 0.452 95 R N 0.411 120.897 120.500 -0.023 0.000 3.152 95 R HA -0.125 4.214 4.340 -0.001 0.000 0.252 95 R C -0.854 175.459 176.300 0.021 0.000 0.930 95 R CA 0.481 56.586 56.100 0.008 0.000 0.642 95 R CB -1.692 28.628 30.300 0.033 0.000 1.205 95 R HN 0.325 nan 8.270 nan 0.000 0.452 96 V N -3.258 116.616 119.914 -0.068 0.000 3.102 96 V HA 0.945 5.064 4.120 -0.001 0.000 0.312 96 V C -0.064 175.903 176.094 -0.212 0.000 1.135 96 V CA -0.656 61.603 62.300 -0.068 0.000 1.022 96 V CB 2.416 34.135 31.823 -0.173 0.000 1.056 96 V HN 0.248 nan 8.190 nan 0.000 0.436 97 A N 2.899 125.674 122.820 -0.074 0.000 2.260 97 A HA 0.734 5.053 4.320 -0.001 0.000 0.312 97 A C -1.241 176.238 177.584 -0.175 0.000 1.321 97 A CA -1.605 50.353 52.037 -0.132 0.000 0.928 97 A CB 0.421 19.424 19.000 0.005 0.000 1.158 97 A HN 0.790 nan 8.150 nan 0.000 0.542 98 P HA -0.203 nan 4.420 nan 0.000 0.218 98 P C 0.526 177.637 177.300 -0.315 0.000 1.146 98 P CA 1.359 64.051 63.100 -0.680 0.000 0.813 98 P CB 0.264 31.262 31.700 -1.171 0.000 0.778 99 E N -0.145 119.956 120.200 -0.165 0.000 2.516 99 E HA -0.108 4.241 4.350 -0.001 0.000 0.199 99 E C 1.371 177.900 176.600 -0.119 0.000 1.069 99 E CA 0.675 57.014 56.400 -0.101 0.000 0.876 99 E CB -0.512 29.168 29.700 -0.033 0.000 0.843 99 E HN 0.519 nan 8.360 nan 0.000 0.530 100 E N -0.345 119.769 120.200 -0.144 0.000 2.498 100 E HA 0.092 4.441 4.350 -0.001 0.000 0.203 100 E C -0.139 176.145 176.600 -0.528 0.000 1.013 100 E CA 0.060 56.282 56.400 -0.297 0.000 0.927 100 E CB 0.458 29.959 29.700 -0.333 0.000 1.012 100 E HN 0.296 nan 8.360 nan 0.000 0.482 101 H N 0.488 119.447 119.070 -0.186 0.000 2.667 101 H HA 0.278 4.834 4.556 -0.001 0.000 0.353 101 H C -2.631 172.517 175.328 -0.301 0.000 1.072 101 H CA -2.373 53.559 56.048 -0.194 0.000 1.214 101 H CB 1.770 31.454 29.762 -0.131 0.000 1.600 101 H HN -0.124 nan 8.280 nan 0.000 0.527 102 P HA 0.008 nan 4.420 nan 0.000 0.265 102 P C -0.399 176.628 177.300 -0.454 0.000 1.193 102 P CA 0.366 63.045 63.100 -0.703 0.000 0.765 102 P CB 0.579 31.450 31.700 -1.381 0.000 0.823 103 T N 3.868 118.228 114.554 -0.322 0.000 2.809 103 T HA 0.424 4.773 4.350 -0.001 0.000 0.284 103 T C -0.611 174.249 174.700 0.267 0.000 0.992 103 T CA -0.407 61.678 62.100 -0.026 0.000 0.957 103 T CB 0.592 69.403 68.868 -0.095 0.000 0.942 103 T HN 0.126 nan 8.240 nan 0.000 0.439 104 L N 5.274 126.721 121.223 0.374 0.000 2.264 104 L HA 0.635 4.974 4.340 -0.001 0.000 0.289 104 L C -1.092 175.873 176.870 0.157 0.000 1.044 104 L CA -0.279 54.788 54.840 0.377 0.000 0.807 104 L CB 0.186 42.406 42.059 0.269 0.000 1.192 104 L HN 0.590 nan 8.230 nan 0.000 0.425 105 L N 3.243 124.548 121.223 0.136 0.000 2.304 105 L HA 0.751 5.090 4.340 -0.001 0.000 0.268 105 L C 0.208 177.132 176.870 0.090 0.000 1.010 105 L CA -0.765 54.123 54.840 0.080 0.000 0.813 105 L CB 2.104 44.181 42.059 0.029 0.000 1.315 105 L HN 0.691 nan 8.230 nan 0.000 0.445 106 T N -1.900 112.707 114.554 0.089 0.000 2.924 106 T HA 0.687 5.036 4.350 -0.001 0.000 0.291 106 T C -0.861 173.883 174.700 0.073 0.000 1.045 106 T CA -0.723 61.414 62.100 0.062 0.000 1.015 106 T CB 2.256 71.145 68.868 0.036 0.000 1.103 106 T HN 0.777 nan 8.240 nan 0.000 0.496 107 E N 0.857 121.080 120.200 0.039 0.000 2.429 107 E HA 0.674 5.023 4.350 -0.001 0.000 0.276 107 E C -0.796 175.795 176.600 -0.016 0.000 0.953 107 E CA -1.631 54.791 56.400 0.037 0.000 0.787 107 E CB 1.691 31.425 29.700 0.056 0.000 1.307 107 E HN 0.881 nan 8.360 nan 0.000 0.458 108 A N 1.834 124.640 122.820 -0.024 0.000 2.386 108 A HA 0.445 4.764 4.320 -0.001 0.000 0.248 108 A C -2.247 175.230 177.584 -0.177 0.000 1.082 108 A CA -1.204 50.767 52.037 -0.110 0.000 0.789 108 A CB -0.413 18.564 19.000 -0.038 0.000 1.025 108 A HN 0.479 nan 8.150 nan 0.000 0.490 109 P HA 0.177 nan 4.420 nan 0.000 0.265 109 P C 0.068 177.264 177.300 -0.172 0.000 1.187 109 P CA 0.367 63.277 63.100 -0.315 0.000 0.766 109 P CB 0.128 31.517 31.700 -0.517 0.000 0.820 110 L N -1.706 119.480 121.223 -0.062 0.000 4.001 110 L HA -0.281 4.058 4.340 -0.001 0.000 0.413 110 L C 0.480 177.370 176.870 0.033 0.000 1.185 110 L CA -0.036 54.806 54.840 0.004 0.000 0.963 110 L CB -2.112 39.965 42.059 0.029 0.000 1.976 110 L HN 0.492 nan 8.230 nan 0.000 0.939 111 N N 1.928 120.647 118.700 0.032 0.000 2.447 111 N HA 0.229 4.968 4.740 -0.001 0.000 0.263 111 N C -2.065 173.503 175.510 0.096 0.000 1.226 111 N CA -1.047 52.047 53.050 0.073 0.000 0.906 111 N CB 0.657 39.192 38.487 0.079 0.000 1.060 111 N HN -0.023 nan 8.380 nan 0.000 0.468 112 P HA -0.032 nan 4.420 nan 0.000 0.263 112 P C 0.428 177.814 177.300 0.143 0.000 1.175 112 P CA 0.136 63.303 63.100 0.112 0.000 0.761 112 P CB 0.515 32.291 31.700 0.126 0.000 0.794 113 K N 2.716 123.183 120.400 0.113 0.000 2.059 113 K HA -0.258 4.061 4.320 -0.001 0.000 0.212 113 K C 1.932 178.692 176.600 0.267 0.000 1.050 113 K CA 2.140 58.543 56.287 0.193 0.000 0.927 113 K CB -0.564 31.895 32.500 -0.069 0.000 0.714 113 K HN 0.503 nan 8.250 nan 0.000 0.447 114 A N 1.328 124.246 122.820 0.164 0.000 2.024 114 A HA -0.205 4.114 4.320 -0.001 0.000 0.220 114 A C 1.905 179.567 177.584 0.130 0.000 1.164 114 A CA 1.545 53.660 52.037 0.130 0.000 0.643 114 A CB -0.493 18.561 19.000 0.090 0.000 0.806 114 A HN 0.338 nan 8.150 nan 0.000 0.451 115 N N -0.510 118.319 118.700 0.216 0.000 2.207 115 N HA -0.097 4.642 4.740 -0.001 0.000 0.182 115 N C 1.874 177.579 175.510 0.326 0.000 1.020 115 N CA 0.934 54.197 53.050 0.353 0.000 0.858 115 N CB -0.059 38.657 38.487 0.382 0.000 0.991 115 N HN 0.540 nan 8.380 nan 0.000 0.427 116 R N 0.892 121.535 120.500 0.238 0.000 2.115 116 R HA -0.010 4.329 4.340 -0.001 0.000 0.226 116 R C 1.629 177.996 176.300 0.112 0.000 1.100 116 R CA 0.742 56.950 56.100 0.179 0.000 0.980 116 R CB -0.218 30.166 30.300 0.140 0.000 0.875 116 R HN 0.372 nan 8.270 nan 0.000 0.445 117 E N 1.207 121.461 120.200 0.091 0.000 2.072 117 E HA -0.173 4.176 4.350 -0.001 0.000 0.190 117 E C 1.902 178.523 176.600 0.034 0.000 0.982 117 E CA 0.945 57.372 56.400 0.044 0.000 0.803 117 E CB 0.043 29.778 29.700 0.059 0.000 0.755 117 E HN 0.042 nan 8.360 nan 0.000 0.453 118 K N 1.147 121.513 120.400 -0.058 0.000 2.097 118 K HA -0.069 4.250 4.320 -0.001 0.000 0.205 118 K C 1.961 178.530 176.600 -0.051 0.000 1.050 118 K CA 1.177 57.308 56.287 -0.259 0.000 0.938 118 K CB -0.127 31.873 32.500 -0.833 0.000 0.718 118 K HN 0.027 nan 8.250 nan 0.000 0.442 119 M N 0.018 119.730 119.600 0.187 0.000 2.080 119 M HA -0.196 4.283 4.480 -0.001 0.000 0.260 119 M C 1.847 178.200 176.300 0.090 0.000 1.068 119 M CA 2.201 57.703 55.300 0.337 0.000 1.109 119 M CB -0.451 32.356 32.600 0.346 0.000 1.342 119 M HN 0.223 nan 8.290 nan 0.000 0.405 120 T N -0.286 114.312 114.554 0.073 0.000 2.674 120 T HA -0.244 4.106 4.350 -0.001 0.000 0.265 120 T C 1.665 176.379 174.700 0.025 0.000 1.039 120 T CA 1.559 63.690 62.100 0.053 0.000 1.150 120 T CB -0.370 68.590 68.868 0.153 0.000 0.864 120 T HN 0.464 nan 8.240 nan 0.000 0.427 121 Q N 0.283 120.135 119.800 0.088 0.000 2.045 121 Q HA -0.144 4.196 4.340 -0.001 0.000 0.206 121 Q C 2.350 178.375 176.000 0.041 0.000 0.991 121 Q CA 1.668 57.526 55.803 0.090 0.000 0.851 121 Q CB -0.358 28.460 28.738 0.133 0.000 0.911 121 Q HN 0.527 nan 8.270 nan 0.000 0.418 122 I N 0.212 120.834 120.570 0.087 0.000 2.226 122 I HA -0.325 3.844 4.170 -0.001 0.000 0.245 122 I C 2.456 178.659 176.117 0.143 0.000 1.100 122 I CA 0.871 62.265 61.300 0.158 0.000 1.374 122 I CB -0.209 38.015 38.000 0.373 0.000 1.057 122 I HN 0.359 nan 8.210 nan 0.000 0.413 123 M N -0.450 119.147 119.600 -0.004 0.000 2.080 123 M HA -0.205 4.274 4.480 -0.001 0.000 0.260 123 M C 2.396 178.571 176.300 -0.209 0.000 1.068 123 M CA 2.097 57.320 55.300 -0.129 0.000 1.109 123 M CB -1.110 31.227 32.600 -0.439 0.000 1.342 123 M HN 0.146 nan 8.290 nan 0.000 0.405 124 F N 0.502 120.327 119.950 -0.209 0.000 2.187 124 F HA -0.078 4.449 4.527 0.000 0.000 0.295 124 F C 2.466 178.169 175.800 -0.160 0.000 1.091 124 F CA 1.062 58.888 58.000 -0.290 0.000 1.308 124 F CB -0.562 37.971 39.000 -0.778 0.000 1.030 124 F HN 0.269 nan 8.300 nan 0.000 0.487 125 E N -0.903 119.326 120.200 0.048 0.000 2.086 125 E HA -0.065 4.284 4.350 -0.001 0.000 0.190 125 E C 1.984 178.584 176.600 0.000 0.000 0.975 125 E CA 1.556 57.992 56.400 0.060 0.000 0.813 125 E CB -0.241 29.510 29.700 0.085 0.000 0.768 125 E HN 0.272 nan 8.360 nan 0.000 0.457 126 T N 0.371 114.887 114.554 -0.062 0.000 2.901 126 T HA 0.018 4.368 4.350 -0.001 0.000 0.252 126 T C 1.292 175.790 174.700 -0.338 0.000 1.035 126 T CA 0.628 62.578 62.100 -0.249 0.000 1.142 126 T CB -0.106 68.503 68.868 -0.432 0.000 0.869 126 T HN 0.027 nan 8.240 nan 0.000 0.442 127 F N 1.290 121.278 119.950 0.062 0.000 2.754 127 F HA 0.346 4.871 4.527 -0.002 0.000 0.297 127 F C 1.215 176.970 175.800 -0.076 0.000 1.122 127 F CA -0.457 57.548 58.000 0.008 0.000 1.400 127 F CB -0.544 38.429 39.000 -0.044 0.000 1.117 127 F HN 0.042 nan 8.300 nan 0.000 0.587 128 N N 0.923 119.665 118.700 0.070 0.000 2.727 128 N HA -0.187 4.552 4.740 -0.001 0.000 0.249 128 N C -0.300 175.207 175.510 -0.005 0.000 1.048 128 N CA 0.650 53.730 53.050 0.051 0.000 0.714 128 N CB -1.377 37.141 38.487 0.052 0.000 0.959 128 N HN 0.154 nan 8.380 nan 0.000 0.544 129 V N -1.799 118.045 119.914 -0.115 0.000 2.872 129 V HA 0.297 4.416 4.120 -0.001 0.000 0.307 129 V C -0.589 175.461 176.094 -0.073 0.000 1.072 129 V CA -0.417 61.754 62.300 -0.215 0.000 1.148 129 V CB 0.894 32.474 31.823 -0.405 0.000 0.954 129 V HN 0.101 nan 8.190 nan 0.000 0.490 130 P HA 0.208 nan 4.420 nan 0.000 0.222 130 P C 0.320 177.662 177.300 0.070 0.000 1.153 130 P CA 1.644 64.741 63.100 -0.006 0.000 0.798 130 P CB 0.346 31.985 31.700 -0.102 0.000 0.796 131 A N -0.987 121.792 122.820 -0.069 0.000 2.597 131 A HA 0.752 5.071 4.320 -0.001 0.000 0.292 131 A C -1.117 176.369 177.584 -0.163 0.000 1.057 131 A CA -0.549 51.491 52.037 0.005 0.000 0.674 131 A CB 0.968 19.876 19.000 -0.153 0.000 1.278 131 A HN 0.099 nan 8.150 nan 0.000 0.416 132 M N -0.415 119.269 119.600 0.140 0.000 2.880 132 M HA 0.896 5.375 4.480 -0.001 0.000 0.269 132 M C -1.363 175.299 176.300 0.604 0.000 1.248 132 M CA -0.545 54.897 55.300 0.237 0.000 0.821 132 M CB 1.346 33.823 32.600 -0.206 0.000 1.650 132 M HN 1.404 nan 8.290 nan 0.000 0.479 133 Y N -0.409 120.119 120.300 0.379 0.000 2.592 133 Y HA 0.760 5.308 4.550 -0.003 0.000 0.334 133 Y C -2.222 173.782 175.900 0.174 0.000 1.136 133 Y CA -0.905 57.355 58.100 0.266 0.000 1.042 133 Y CB 1.995 40.604 38.460 0.249 0.000 1.325 133 Y HN 0.767 nan 8.280 nan 0.000 0.457 134 V N 4.570 124.289 119.914 -0.324 0.000 2.407 134 V HA 0.866 4.986 4.120 -0.001 0.000 0.291 134 V C -0.357 175.633 176.094 -0.174 0.000 1.018 134 V CA -0.333 61.892 62.300 -0.125 0.000 0.842 134 V CB 1.030 32.800 31.823 -0.088 0.000 0.996 134 V HN 0.893 nan 8.190 nan 0.000 0.426 135 A N 5.406 128.288 122.820 0.103 0.000 2.320 135 A HA 0.888 5.207 4.320 -0.001 0.000 0.334 135 A C -0.471 177.126 177.584 0.022 0.000 1.147 135 A CA -0.736 51.391 52.037 0.150 0.000 0.820 135 A CB 0.842 19.949 19.000 0.179 0.000 1.218 135 A HN 0.779 nan 8.150 nan 0.000 0.482 136 I N 1.942 122.501 120.570 -0.019 0.000 2.416 136 I HA 0.028 4.197 4.170 -0.001 0.000 0.288 136 I C 1.391 177.441 176.117 -0.111 0.000 1.051 136 I CA -0.025 61.234 61.300 -0.068 0.000 1.375 136 I CB 1.094 39.044 38.000 -0.083 0.000 1.407 136 I HN 0.905 nan 8.210 nan 0.000 0.516 137 Q N 4.739 124.484 119.800 -0.093 0.000 1.998 137 Q HA -0.291 4.048 4.340 -0.001 0.000 0.209 137 Q C 2.269 178.194 176.000 -0.126 0.000 1.002 137 Q CA 2.450 58.200 55.803 -0.088 0.000 0.858 137 Q CB -0.262 28.442 28.738 -0.056 0.000 0.932 137 Q HN 0.913 nan 8.270 nan 0.000 0.416 138 A N 0.165 122.907 122.820 -0.130 0.000 1.978 138 A HA -0.157 4.162 4.320 -0.001 0.000 0.220 138 A C 2.329 179.788 177.584 -0.208 0.000 1.170 138 A CA 1.502 53.459 52.037 -0.133 0.000 0.636 138 A CB -0.670 18.265 19.000 -0.107 0.000 0.810 138 A HN 0.243 nan 8.150 nan 0.000 0.448 139 V N 0.027 119.773 119.914 -0.280 0.000 2.358 139 V HA -0.238 3.881 4.120 -0.001 0.000 0.246 139 V C 2.529 178.141 176.094 -0.803 0.000 1.047 139 V CA 1.806 63.805 62.300 -0.503 0.000 1.035 139 V CB -0.701 30.819 31.823 -0.506 0.000 0.658 139 V HN 0.586 nan 8.190 nan 0.000 0.452 140 L N -0.230 120.672 121.223 -0.536 0.000 2.042 140 L HA -0.174 4.165 4.340 -0.001 0.000 0.210 140 L C 2.615 179.334 176.870 -0.251 0.000 1.076 140 L CA 1.745 56.336 54.840 -0.416 0.000 0.749 140 L CB -0.663 41.266 42.059 -0.217 0.000 0.893 140 L HN 0.315 nan 8.230 nan 0.000 0.432 141 S N -0.051 115.542 115.700 -0.178 0.000 2.399 141 S HA -0.160 4.309 4.470 -0.001 0.000 0.231 141 S C 1.823 176.382 174.600 -0.069 0.000 1.022 141 S CA 1.033 59.184 58.200 -0.081 0.000 0.983 141 S CB -0.247 62.919 63.200 -0.057 0.000 0.803 141 S HN 0.228 nan 8.310 nan 0.000 0.480 142 L N 0.875 122.016 121.223 -0.136 0.000 2.017 142 L HA -0.073 4.266 4.340 -0.001 0.000 0.208 142 L C 1.907 178.814 176.870 0.061 0.000 1.073 142 L CA 1.775 56.582 54.840 -0.056 0.000 0.745 142 L CB -0.813 41.193 42.059 -0.090 0.000 0.894 142 L HN 0.232 nan 8.230 nan 0.000 0.432 143 Y N -0.011 120.247 120.300 -0.071 0.000 2.207 143 Y HA -0.163 4.386 4.550 -0.002 0.000 0.287 143 Y C 2.603 178.466 175.900 -0.062 0.000 1.156 143 Y CA 0.644 58.693 58.100 -0.086 0.000 1.182 143 Y CB -1.701 36.681 38.460 -0.129 0.000 0.979 143 Y HN 0.311 nan 8.280 nan 0.000 0.521 144 A N -0.366 122.518 122.820 0.108 0.000 2.121 144 A HA -0.103 4.216 4.320 -0.001 0.000 0.218 144 A C 2.265 179.883 177.584 0.057 0.000 1.154 144 A CA 1.448 53.525 52.037 0.067 0.000 0.679 144 A CB -0.853 18.183 19.000 0.061 0.000 0.795 144 A HN 0.436 nan 8.150 nan 0.000 0.458 145 S N -1.657 114.076 115.700 0.055 0.000 2.603 145 S HA 0.368 4.837 4.470 -0.001 0.000 0.220 145 S C 1.297 175.923 174.600 0.043 0.000 0.967 145 S CA 0.956 59.183 58.200 0.045 0.000 0.920 145 S CB -0.475 62.748 63.200 0.038 0.000 0.773 145 S HN 1.874 nan 8.310 nan 0.000 0.529 146 G N 0.640 109.467 108.800 0.045 0.000 2.137 146 G HA2 -0.237 3.723 3.960 -0.001 0.000 0.237 146 G HA3 -0.237 3.723 3.960 -0.001 0.000 0.237 146 G C -0.020 174.892 174.900 0.020 0.000 1.002 146 G CA 0.074 45.188 45.100 0.023 0.000 0.702 146 G HN 0.657 nan 8.290 nan 0.000 0.515 147 R N -1.511 119.016 120.500 0.046 0.000 2.808 147 R HA 0.690 5.029 4.340 -0.001 0.000 0.272 147 R C 1.100 177.453 176.300 0.089 0.000 0.995 147 R CA -0.067 56.060 56.100 0.046 0.000 0.917 147 R CB 1.278 31.609 30.300 0.052 0.000 1.217 147 R HN 0.280 nan 8.270 nan 0.000 0.471 148 T N -3.358 111.225 114.554 0.049 0.000 3.043 148 T HA 0.222 4.571 4.350 -0.001 0.000 0.272 148 T C 0.116 174.839 174.700 0.038 0.000 0.990 148 T CA -0.072 62.070 62.100 0.071 0.000 0.897 148 T CB 0.601 69.451 68.868 -0.029 0.000 1.111 148 T HN 0.381 nan 8.240 nan 0.000 0.529 149 T N 1.016 115.586 114.554 0.027 0.000 2.921 149 T HA 0.733 5.082 4.350 -0.001 0.000 0.297 149 T C -0.252 174.483 174.700 0.058 0.000 1.013 149 T CA -0.210 61.914 62.100 0.041 0.000 0.990 149 T CB 1.650 70.531 68.868 0.022 0.000 1.023 149 T HN 0.722 nan 8.240 nan 0.000 0.447 150 G N 1.600 110.438 108.800 0.063 0.000 2.324 150 G HA2 0.456 4.415 3.960 -0.001 0.000 0.293 150 G HA3 0.456 4.415 3.960 -0.001 0.000 0.293 150 G C -2.195 172.714 174.900 0.015 0.000 1.297 150 G CA -0.800 44.324 45.100 0.039 0.000 0.853 150 G HN 0.839 nan 8.290 nan 0.000 0.535 151 I N 0.437 121.004 120.570 -0.004 0.000 2.436 151 I HA 0.686 4.855 4.170 -0.001 0.000 0.289 151 I C -0.747 175.360 176.117 -0.017 0.000 1.010 151 I CA -1.064 60.220 61.300 -0.027 0.000 1.098 151 I CB 1.726 39.690 38.000 -0.060 0.000 1.266 151 I HN 0.357 nan 8.210 nan 0.000 0.434 152 V N 7.770 127.669 119.914 -0.025 0.000 2.483 152 V HA 0.360 4.479 4.120 -0.001 0.000 0.295 152 V C -0.405 175.683 176.094 -0.011 0.000 1.035 152 V CA -0.702 61.586 62.300 -0.020 0.000 0.896 152 V CB 1.694 33.493 31.823 -0.040 0.000 0.986 152 V HN 0.559 nan 8.190 nan 0.000 0.447 153 L N 4.258 125.480 121.223 -0.001 0.000 2.277 153 L HA 0.619 4.958 4.340 -0.001 0.000 0.284 153 L C -0.643 176.227 176.870 0.001 0.000 1.028 153 L CA 0.203 55.043 54.840 0.001 0.000 0.835 153 L CB 0.995 43.055 42.059 0.002 0.000 1.215 153 L HN 0.630 nan 8.230 nan 0.000 0.425 154 D N 2.756 123.163 120.400 0.013 0.000 2.349 154 D HA 0.434 5.073 4.640 -0.001 0.000 0.232 154 D C -1.242 175.066 176.300 0.014 0.000 1.071 154 D CA 0.175 54.183 54.000 0.013 0.000 0.832 154 D CB 1.557 42.370 40.800 0.022 0.000 1.086 154 D HN 0.429 nan 8.370 nan 0.000 0.504 155 S N 2.356 118.050 115.700 -0.009 0.000 2.707 155 S HA 0.735 5.204 4.470 -0.001 0.000 0.303 155 S C 0.144 174.727 174.600 -0.028 0.000 1.132 155 S CA -0.457 57.730 58.200 -0.021 0.000 1.046 155 S CB 0.834 64.013 63.200 -0.034 0.000 1.004 155 S HN 0.505 nan 8.310 nan 0.000 0.483 156 G N 2.530 111.315 108.800 -0.025 0.000 3.310 156 G HA2 0.264 4.223 3.960 -0.001 0.000 0.176 156 G HA3 0.264 4.223 3.960 -0.001 0.000 0.176 156 G C 0.130 175.003 174.900 -0.046 0.000 1.307 156 G CA -0.041 45.034 45.100 -0.041 0.000 0.935 156 G HN 0.616 nan 8.290 nan 0.000 0.628 157 D N -1.630 118.738 120.400 -0.054 0.000 2.338 157 D HA 0.168 4.807 4.640 -0.001 0.000 0.208 157 D C 2.053 178.303 176.300 -0.083 0.000 0.997 157 D CA 1.301 55.260 54.000 -0.068 0.000 0.880 157 D CB 0.191 40.946 40.800 -0.076 0.000 0.980 157 D HN 0.360 nan 8.370 nan 0.000 0.509 158 G N -0.586 108.173 108.800 -0.067 0.000 2.728 158 G HA2 0.322 4.281 3.960 -0.001 0.000 0.203 158 G HA3 0.322 4.281 3.960 -0.001 0.000 0.203 158 G C -0.103 174.826 174.900 0.048 0.000 1.073 158 G CA 0.189 45.247 45.100 -0.069 0.000 0.778 158 G HN 0.182 nan 8.290 nan 0.000 0.553 159 V N 0.101 120.028 119.914 0.023 0.000 3.147 159 V HA 0.720 4.840 4.120 -0.001 0.000 0.306 159 V C -1.433 174.625 176.094 -0.060 0.000 1.209 159 V CA -0.420 61.873 62.300 -0.012 0.000 1.023 159 V CB 2.394 34.237 31.823 0.034 0.000 1.059 159 V HN 0.055 nan 8.190 nan 0.000 0.435 160 T N 3.678 118.124 114.554 -0.179 0.000 2.841 160 T HA 0.750 5.099 4.350 -0.001 0.000 0.283 160 T C -1.406 173.102 174.700 -0.320 0.000 1.000 160 T CA -0.238 61.767 62.100 -0.157 0.000 0.977 160 T CB 1.072 69.857 68.868 -0.139 0.000 0.979 160 T HN 0.819 nan 8.240 nan 0.000 0.446 161 H N 1.037 120.076 119.070 -0.052 0.000 2.895 161 H HA 0.485 5.041 4.556 -0.001 0.000 0.373 161 H C -0.398 174.896 175.328 -0.056 0.000 1.174 161 H CA -0.835 55.181 56.048 -0.053 0.000 1.144 161 H CB 1.387 31.122 29.762 -0.046 0.000 1.793 161 H HN 0.347 nan 8.280 nan 0.000 0.551 162 N N 1.431 120.177 118.700 0.078 0.000 2.417 162 N HA 0.319 5.058 4.740 -0.001 0.000 0.274 162 N C -1.315 174.197 175.510 0.004 0.000 0.987 162 N CA -0.325 52.734 53.050 0.015 0.000 0.912 162 N CB 2.302 40.775 38.487 -0.023 0.000 1.177 162 N HN 0.165 nan 8.380 nan 0.000 0.490 163 V N 4.583 124.485 119.914 -0.020 0.000 2.380 163 V HA 0.362 4.481 4.120 -0.001 0.000 0.286 163 V C -2.275 173.785 176.094 -0.057 0.000 1.015 163 V CA -1.622 60.648 62.300 -0.049 0.000 0.834 163 V CB 1.783 33.567 31.823 -0.065 0.000 1.009 163 V HN 0.492 nan 8.190 nan 0.000 0.428 164 P HA 0.585 nan 4.420 nan 0.000 0.285 164 P C -0.864 176.424 177.300 -0.019 0.000 1.259 164 P CA -0.286 62.780 63.100 -0.056 0.000 0.794 164 P CB 1.527 33.170 31.700 -0.095 0.000 0.940 165 I N 3.089 123.678 120.570 0.031 0.000 2.582 165 I HA 0.363 4.532 4.170 -0.001 0.000 0.292 165 I C -1.025 175.197 176.117 0.175 0.000 1.066 165 I CA -0.924 60.424 61.300 0.080 0.000 1.053 165 I CB 2.232 40.243 38.000 0.018 0.000 1.241 165 I HN 0.271 nan 8.210 nan 0.000 0.421 166 Y N 5.079 125.425 120.300 0.077 0.000 2.338 166 Y HA 0.327 4.875 4.550 -0.002 0.000 0.333 166 Y C 0.141 176.126 175.900 0.141 0.000 0.968 166 Y CA -0.843 57.311 58.100 0.089 0.000 1.123 166 Y CB 1.110 39.616 38.460 0.077 0.000 1.165 166 Y HN 0.708 nan 8.280 nan 0.000 0.452 167 E N 4.432 124.401 120.200 -0.386 0.000 2.269 167 E HA -0.287 4.062 4.350 -0.001 0.000 0.223 167 E C 1.017 177.637 176.600 0.033 0.000 1.244 167 E CA 0.988 57.230 56.400 -0.264 0.000 0.713 167 E CB -1.362 28.076 29.700 -0.437 0.000 1.178 167 E HN 1.250 nan 8.360 nan 0.000 0.370 168 G N -1.176 107.658 108.800 0.058 0.000 2.234 168 G HA2 -0.327 3.632 3.960 -0.001 0.000 0.235 168 G HA3 -0.327 3.632 3.960 -0.001 0.000 0.235 168 G C -0.244 174.543 174.900 -0.188 0.000 0.997 168 G CA 0.229 45.338 45.100 0.014 0.000 0.623 168 G HN 0.276 nan 8.290 nan 0.000 0.514 169 Y N 1.195 121.563 120.300 0.115 0.000 2.376 169 Y HA 0.722 5.272 4.550 -0.001 0.000 0.340 169 Y C 0.673 176.618 175.900 0.075 0.000 0.965 169 Y CA -0.488 57.673 58.100 0.100 0.000 1.078 169 Y CB 1.891 40.414 38.460 0.105 0.000 1.193 169 Y HN 0.488 nan 8.280 nan 0.000 0.452 170 A N 3.507 126.418 122.820 0.151 0.000 2.483 170 A HA 0.398 4.718 4.320 -0.001 0.000 0.238 170 A C -0.516 177.121 177.584 0.089 0.000 1.070 170 A CA -0.207 51.871 52.037 0.069 0.000 0.770 170 A CB 0.029 19.032 19.000 0.006 0.000 1.008 170 A HN 0.823 nan 8.150 nan 0.000 0.497 171 L N 3.980 125.204 121.223 0.001 0.000 2.321 171 L HA 0.269 4.609 4.340 -0.001 0.000 0.272 171 L C -1.377 175.354 176.870 -0.231 0.000 1.050 171 L CA -1.541 53.247 54.840 -0.087 0.000 0.893 171 L CB 1.435 43.392 42.059 -0.170 0.000 1.272 171 L HN 0.614 nan 8.230 nan 0.000 0.435 172 P HA -0.182 nan 4.420 nan 0.000 0.220 172 P C 1.127 178.387 177.300 -0.067 0.000 1.148 172 P CA 1.415 64.485 63.100 -0.050 0.000 0.803 172 P CB -0.028 31.691 31.700 0.031 0.000 0.782 173 H N -0.436 118.633 119.070 -0.001 0.000 2.456 173 H HA 0.173 4.728 4.556 -0.002 0.000 0.296 173 H C 1.682 177.000 175.328 -0.018 0.000 1.079 173 H CA 1.307 57.349 56.048 -0.010 0.000 1.322 173 H CB -1.066 28.686 29.762 -0.016 0.000 1.388 173 H HN 0.099 nan 8.280 nan 0.000 0.538 174 A N 1.150 123.660 122.820 -0.516 0.000 2.308 174 A HA 0.259 4.578 4.320 -0.001 0.000 0.217 174 A C 0.718 178.199 177.584 -0.171 0.000 1.216 174 A CA -0.420 51.426 52.037 -0.317 0.000 0.864 174 A CB -0.231 18.504 19.000 -0.441 0.000 0.902 174 A HN 0.324 nan 8.150 nan 0.000 0.499 175 I N 1.745 122.237 120.570 -0.129 0.000 2.588 175 I HA 0.107 4.276 4.170 -0.001 0.000 0.283 175 I C -0.041 176.070 176.117 -0.010 0.000 1.119 175 I CA 0.256 61.525 61.300 -0.052 0.000 1.419 175 I CB 0.782 38.766 38.000 -0.027 0.000 1.394 175 I HN 0.207 nan 8.210 nan 0.000 0.562 176 M N 6.642 126.248 119.600 0.009 0.000 2.436 176 M HA 0.462 4.941 4.480 -0.001 0.000 0.331 176 M C -0.434 175.866 176.300 -0.001 0.000 1.135 176 M CA -0.503 54.792 55.300 -0.008 0.000 0.987 176 M CB 1.853 34.428 32.600 -0.043 0.000 1.687 176 M HN 0.532 nan 8.290 nan 0.000 0.445 177 R N 2.377 122.831 120.500 -0.075 0.000 2.599 177 R HA 0.747 5.086 4.340 -0.001 0.000 0.295 177 R C -2.044 174.114 176.300 -0.238 0.000 0.963 177 R CA -0.714 55.229 56.100 -0.263 0.000 0.883 177 R CB 1.650 31.823 30.300 -0.211 0.000 1.171 177 R HN 0.576 nan 8.270 nan 0.000 0.450 178 L N 3.761 124.806 121.223 -0.297 0.000 2.404 178 L HA 0.387 4.726 4.340 -0.001 0.000 0.272 178 L C -1.278 175.458 176.870 -0.223 0.000 0.980 178 L CA -0.317 54.394 54.840 -0.216 0.000 0.836 178 L CB 1.854 43.804 42.059 -0.181 0.000 1.238 178 L HN 0.641 nan 8.230 nan 0.000 0.408 179 D N 5.893 126.170 120.400 -0.205 0.000 2.671 179 D HA 0.266 4.905 4.640 -0.001 0.000 0.228 179 D C -0.742 175.490 176.300 -0.112 0.000 1.102 179 D CA 0.827 54.711 54.000 -0.194 0.000 1.044 179 D CB -0.239 40.376 40.800 -0.309 0.000 1.113 179 D HN 0.472 nan 8.370 nan 0.000 0.480 180 L N 0.515 121.680 121.223 -0.098 0.000 2.737 180 L HA 0.582 4.921 4.340 -0.001 0.000 0.261 180 L C -1.384 175.439 176.870 -0.079 0.000 0.949 180 L CA -0.238 54.552 54.840 -0.084 0.000 0.952 180 L CB 0.906 42.893 42.059 -0.120 0.000 1.337 180 L HN 0.198 nan 8.230 nan 0.000 0.430 181 A N 2.902 125.693 122.820 -0.048 0.000 3.613 181 A HA 0.749 5.068 4.320 -0.001 0.000 0.276 181 A C 0.903 178.475 177.584 -0.019 0.000 1.115 181 A CA 0.210 52.224 52.037 -0.038 0.000 0.652 181 A CB 0.123 19.102 19.000 -0.035 0.000 1.498 181 A HN 0.745 nan 8.150 nan 0.000 0.710 182 G N -0.427 108.364 108.800 -0.015 0.000 2.440 182 G HA2 -0.192 3.767 3.960 -0.001 0.000 0.218 182 G HA3 -0.192 3.767 3.960 -0.001 0.000 0.218 182 G C 1.473 176.364 174.900 -0.015 0.000 1.154 182 G CA 1.378 46.477 45.100 -0.000 0.000 0.767 182 G HN 0.667 nan 8.290 nan 0.000 0.552 183 R N 0.196 120.665 120.500 -0.052 0.000 2.081 183 R HA -0.081 4.258 4.340 -0.001 0.000 0.235 183 R C 2.129 178.406 176.300 -0.038 0.000 1.131 183 R CA 1.588 57.645 56.100 -0.073 0.000 0.960 183 R CB -0.180 30.031 30.300 -0.147 0.000 0.856 183 R HN 0.284 nan 8.270 nan 0.000 0.436 184 D N 0.383 120.767 120.400 -0.026 0.000 2.178 184 D HA -0.158 4.481 4.640 -0.001 0.000 0.201 184 D C 1.899 178.221 176.300 0.036 0.000 0.980 184 D CA 0.989 54.987 54.000 -0.003 0.000 0.842 184 D CB 0.013 40.800 40.800 -0.021 0.000 0.948 184 D HN 0.309 nan 8.370 nan 0.000 0.472 185 L N 0.669 121.915 121.223 0.038 0.000 2.156 185 L HA -0.094 4.245 4.340 -0.001 0.000 0.208 185 L C 2.484 179.410 176.870 0.095 0.000 1.095 185 L CA 0.909 55.802 54.840 0.088 0.000 0.770 185 L CB -0.635 41.488 42.059 0.105 0.000 0.914 185 L HN -0.005 nan 8.230 nan 0.000 0.439 186 T N -0.772 113.807 114.554 0.041 0.000 2.708 186 T HA -0.162 4.188 4.350 -0.001 0.000 0.266 186 T C 1.439 176.138 174.700 -0.000 0.000 1.037 186 T CA 1.442 63.541 62.100 -0.002 0.000 1.146 186 T CB -0.200 68.649 68.868 -0.030 0.000 0.865 186 T HN 0.289 nan 8.240 nan 0.000 0.435 187 D N 0.115 120.531 120.400 0.026 0.000 2.117 187 D HA -0.082 4.557 4.640 -0.001 0.000 0.197 187 D C 1.728 178.079 176.300 0.085 0.000 0.987 187 D CA 0.971 54.995 54.000 0.040 0.000 0.829 187 D CB -0.434 40.392 40.800 0.043 0.000 0.961 187 D HN 0.383 nan 8.370 nan 0.000 0.460 188 Y N 1.279 121.569 120.300 -0.017 0.000 2.200 188 Y HA -0.082 4.468 4.550 -0.001 0.000 0.290 188 Y C 2.211 178.101 175.900 -0.016 0.000 1.137 188 Y CA 0.940 59.036 58.100 -0.007 0.000 1.163 188 Y CB -0.446 38.018 38.460 0.007 0.000 0.988 188 Y HN -0.063 nan 8.280 nan 0.000 0.518 189 L N -0.670 120.519 121.223 -0.058 0.000 2.046 189 L HA -0.275 4.064 4.340 -0.001 0.000 0.208 189 L C 2.284 179.055 176.870 -0.165 0.000 1.077 189 L CA 1.719 56.464 54.840 -0.160 0.000 0.747 189 L CB -0.280 41.714 42.059 -0.108 0.000 0.896 189 L HN 0.357 nan 8.230 nan 0.000 0.432 190 M N -0.531 119.003 119.600 -0.110 0.000 2.117 190 M HA -0.288 4.191 4.480 -0.001 0.000 0.262 190 M C 2.299 178.596 176.300 -0.004 0.000 1.065 190 M CA 1.881 57.148 55.300 -0.054 0.000 1.114 190 M CB -0.347 32.246 32.600 -0.013 0.000 1.361 190 M HN 0.161 nan 8.290 nan 0.000 0.408 191 K N 1.480 121.847 120.400 -0.054 0.000 2.002 191 K HA -0.189 4.130 4.320 -0.001 0.000 0.209 191 K C 1.798 178.326 176.600 -0.120 0.000 1.048 191 K CA 1.887 58.137 56.287 -0.063 0.000 0.930 191 K CB -0.411 32.058 32.500 -0.051 0.000 0.714 191 K HN 0.513 nan 8.250 nan 0.000 0.438 192 I N -1.172 119.233 120.570 -0.276 0.000 2.493 192 I HA -0.177 3.992 4.170 -0.001 0.000 0.254 192 I C 1.971 178.031 176.117 -0.096 0.000 1.160 192 I CA 1.049 62.193 61.300 -0.260 0.000 1.445 192 I CB -0.314 37.413 38.000 -0.454 0.000 1.086 192 I HN 0.100 nan 8.210 nan 0.000 0.433 193 L N 1.639 122.850 121.223 -0.021 0.000 2.093 193 L HA -0.142 4.197 4.340 -0.001 0.000 0.208 193 L C 2.921 179.936 176.870 0.242 0.000 1.085 193 L CA 2.057 57.003 54.840 0.175 0.000 0.755 193 L CB -0.720 41.480 42.059 0.234 0.000 0.904 193 L HN 0.521 nan 8.230 nan 0.000 0.435 194 T N -4.236 110.409 114.554 0.151 0.000 3.055 194 T HA -0.107 4.242 4.350 -0.001 0.000 0.265 194 T C 1.426 176.126 174.700 -0.000 0.000 1.111 194 T CA 0.630 62.784 62.100 0.090 0.000 1.118 194 T CB -0.159 68.757 68.868 0.080 0.000 0.909 194 T HN 0.346 nan 8.240 nan 0.000 0.501 195 E N 0.446 120.633 120.200 -0.020 0.000 2.427 195 E HA 0.100 4.449 4.350 -0.001 0.000 0.196 195 E C 2.275 178.832 176.600 -0.072 0.000 1.028 195 E CA 0.070 56.439 56.400 -0.052 0.000 0.864 195 E CB 0.005 29.666 29.700 -0.066 0.000 0.813 195 E HN 0.439 nan 8.360 nan 0.000 0.514 196 R N 0.077 120.531 120.500 -0.076 0.000 2.173 196 R HA 0.057 4.397 4.340 -0.001 0.000 0.208 196 R C 0.302 176.433 176.300 -0.281 0.000 1.035 196 R CA 0.669 56.689 56.100 -0.133 0.000 1.004 196 R CB 0.559 30.837 30.300 -0.036 0.000 0.917 196 R HN 0.030 nan 8.270 nan 0.000 0.462 197 G N 0.061 108.635 108.800 -0.376 0.000 2.883 197 G HA2 0.338 4.298 3.960 -0.001 0.000 0.285 197 G HA3 0.338 4.298 3.960 -0.001 0.000 0.285 197 G C -1.263 173.437 174.900 -0.333 0.000 1.526 197 G CA -0.578 44.362 45.100 -0.268 0.000 1.062 197 G HN 0.030 nan 8.290 nan 0.000 0.550 198 Y N 1.042 121.312 120.300 -0.050 0.000 2.286 198 Y HA 0.647 5.196 4.550 -0.001 0.000 0.347 198 Y C 1.140 176.879 175.900 -0.269 0.000 1.351 198 Y CA -0.239 57.756 58.100 -0.176 0.000 1.640 198 Y CB 1.401 39.757 38.460 -0.174 0.000 1.560 198 Y HN 0.419 nan 8.280 nan 0.000 0.574 199 S N 0.423 115.913 115.700 -0.350 0.000 2.707 199 S HA 0.580 5.049 4.470 -0.001 0.000 0.303 199 S C -1.734 172.502 174.600 -0.606 0.000 1.132 199 S CA -0.541 57.467 58.200 -0.320 0.000 1.046 199 S CB -0.295 62.796 63.200 -0.182 0.000 1.004 199 S HN 0.422 nan 8.310 nan 0.000 0.483 200 F N 4.403 124.378 119.950 0.040 0.000 2.809 200 F HA 0.335 4.861 4.527 -0.001 0.000 0.369 200 F C 0.593 176.400 175.800 0.012 0.000 1.225 200 F CA -0.637 57.376 58.000 0.020 0.000 1.201 200 F CB 0.939 39.942 39.000 0.005 0.000 1.527 200 F HN 0.456 nan 8.300 nan 0.000 0.565 201 V N 0.970 120.965 119.914 0.136 0.000 2.339 201 V HA 0.015 4.134 4.120 -0.001 0.000 0.234 201 V C 1.246 177.389 176.094 0.081 0.000 1.053 201 V CA 1.488 63.841 62.300 0.089 0.000 1.042 201 V CB -0.036 31.816 31.823 0.047 0.000 0.678 201 V HN 0.566 nan 8.190 nan 0.000 0.475 202 T N 0.373 114.969 114.554 0.070 0.000 2.623 202 T HA -0.107 4.243 4.350 -0.001 0.000 0.359 202 T C 1.163 175.897 174.700 0.057 0.000 1.077 202 T CA 1.059 63.192 62.100 0.056 0.000 1.075 202 T CB -0.151 68.746 68.868 0.050 0.000 0.999 202 T HN 0.623 nan 8.240 nan 0.000 0.548 203 T N -0.330 114.250 114.554 0.044 0.000 2.915 203 T HA -0.007 4.343 4.350 -0.001 0.000 0.269 203 T C 2.028 176.753 174.700 0.040 0.000 1.071 203 T CA 1.234 63.359 62.100 0.042 0.000 1.132 203 T CB -0.668 68.221 68.868 0.035 0.000 0.878 203 T HN 0.618 nan 8.240 nan 0.000 0.479 204 A N 2.490 125.336 122.820 0.044 0.000 1.828 204 A HA -0.107 4.213 4.320 -0.001 0.000 0.215 204 A C 2.166 179.789 177.584 0.066 0.000 1.203 204 A CA 1.812 53.878 52.037 0.049 0.000 0.614 204 A CB -0.750 18.280 19.000 0.050 0.000 0.844 204 A HN 0.722 nan 8.150 nan 0.000 0.445 205 E N 0.122 120.383 120.200 0.102 0.000 2.331 205 E HA -0.254 4.095 4.350 -0.001 0.000 0.199 205 E C 1.949 178.580 176.600 0.052 0.000 1.008 205 E CA 1.198 57.692 56.400 0.157 0.000 0.843 205 E CB -0.477 29.418 29.700 0.324 0.000 0.761 205 E HN 0.685 nan 8.360 nan 0.000 0.507 206 R N 1.130 121.651 120.500 0.035 0.000 2.062 206 R HA -0.100 4.239 4.340 -0.001 0.000 0.229 206 R C 2.094 178.375 176.300 -0.032 0.000 1.128 206 R CA 1.409 57.506 56.100 -0.006 0.000 0.960 206 R CB 0.053 30.363 30.300 0.018 0.000 0.855 206 R HN 0.205 nan 8.270 nan 0.000 0.432 207 E N 0.329 120.527 120.200 -0.003 0.000 2.085 207 E HA -0.207 4.142 4.350 -0.001 0.000 0.194 207 E C 2.054 178.638 176.600 -0.027 0.000 0.994 207 E CA 1.487 57.884 56.400 -0.005 0.000 0.801 207 E CB -0.126 29.585 29.700 0.019 0.000 0.743 207 E HN 0.405 nan 8.360 nan 0.000 0.453 208 I N 0.712 121.269 120.570 -0.023 0.000 2.127 208 I HA -0.271 3.899 4.170 -0.001 0.000 0.241 208 I C 2.363 178.330 176.117 -0.250 0.000 1.075 208 I CA 1.032 62.304 61.300 -0.046 0.000 1.334 208 I CB -0.385 37.639 38.000 0.039 0.000 1.040 208 I HN 0.002 nan 8.210 nan 0.000 0.405 209 V N 0.740 120.452 119.914 -0.337 0.000 2.515 209 V HA -0.220 3.899 4.120 -0.001 0.000 0.250 209 V C 2.586 178.518 176.094 -0.271 0.000 1.058 209 V CA 1.561 63.593 62.300 -0.446 0.000 1.064 209 V CB -0.889 30.651 31.823 -0.470 0.000 0.675 209 V HN 0.409 nan 8.190 nan 0.000 0.461 210 R N 0.278 120.679 120.500 -0.166 0.000 2.081 210 R HA -0.215 4.124 4.340 -0.001 0.000 0.235 210 R C 2.094 178.329 176.300 -0.108 0.000 1.131 210 R CA 2.135 58.172 56.100 -0.104 0.000 0.960 210 R CB -0.340 29.924 30.300 -0.060 0.000 0.856 210 R HN 0.556 nan 8.270 nan 0.000 0.436 211 D N 0.120 120.453 120.400 -0.110 0.000 2.117 211 D HA -0.119 4.520 4.640 -0.001 0.000 0.197 211 D C 1.909 178.117 176.300 -0.153 0.000 0.987 211 D CA 1.277 55.238 54.000 -0.065 0.000 0.829 211 D CB 0.012 40.840 40.800 0.047 0.000 0.961 211 D HN 0.268 nan 8.370 nan 0.000 0.460 212 I N 0.305 120.630 120.570 -0.408 0.000 2.179 212 I HA -0.252 3.917 4.170 -0.001 0.000 0.242 212 I C 2.495 178.489 176.117 -0.204 0.000 1.088 212 I CA 1.047 62.034 61.300 -0.523 0.000 1.357 212 I CB -0.347 37.215 38.000 -0.731 0.000 1.051 212 I HN 0.028 nan 8.210 nan 0.000 0.409 213 K N 1.278 121.584 120.400 -0.157 0.000 2.034 213 K HA -0.274 4.045 4.320 -0.001 0.000 0.214 213 K C 1.891 178.507 176.600 0.028 0.000 1.051 213 K CA 2.172 58.449 56.287 -0.016 0.000 0.931 213 K CB -0.121 32.378 32.500 -0.002 0.000 0.715 213 K HN 0.389 nan 8.250 nan 0.000 0.446 214 E N -0.474 119.701 120.200 -0.041 0.000 2.347 214 E HA -0.110 4.239 4.350 -0.001 0.000 0.196 214 E C 1.609 178.204 176.600 -0.010 0.000 1.008 214 E CA 0.782 57.142 56.400 -0.065 0.000 0.852 214 E CB 0.247 29.903 29.700 -0.074 0.000 0.783 214 E HN 0.297 nan 8.360 nan 0.000 0.505 215 K N -0.371 120.047 120.400 0.030 0.000 2.370 215 K HA 0.200 4.519 4.320 -0.001 0.000 0.194 215 K C 1.492 178.158 176.600 0.109 0.000 1.070 215 K CA 0.142 56.474 56.287 0.075 0.000 0.998 215 K CB 0.759 33.330 32.500 0.119 0.000 0.911 215 K HN 0.013 nan 8.250 nan 0.000 0.533 216 L N -0.166 121.123 121.223 0.111 0.000 2.840 216 L HA 0.228 4.567 4.340 -0.001 0.000 0.249 216 L C 0.289 177.302 176.870 0.238 0.000 1.119 216 L CA -0.323 54.612 54.840 0.159 0.000 0.930 216 L CB 0.947 43.074 42.059 0.113 0.000 1.295 216 L HN 0.037 nan 8.230 nan 0.000 0.534 217 C N 0.868 120.306 119.300 0.230 0.000 2.534 217 C HA 0.426 4.885 4.460 -0.001 0.000 0.385 217 C C -0.004 175.261 174.990 0.459 0.000 1.264 217 C CA -0.360 58.828 59.018 0.282 0.000 2.342 217 C CB -0.245 27.679 27.740 0.306 0.000 2.564 217 C HN 0.388 nan 8.230 nan 0.000 0.603 218 Y N -1.005 119.456 120.300 0.269 0.000 2.670 218 Y HA 0.718 5.267 4.550 -0.002 0.000 0.334 218 Y C -1.279 174.739 175.900 0.196 0.000 1.185 218 Y CA -1.354 56.898 58.100 0.254 0.000 1.053 218 Y CB 0.497 39.073 38.460 0.194 0.000 1.298 218 Y HN 0.269 nan 8.280 nan 0.000 0.459 219 V N 2.697 122.803 119.914 0.321 0.000 2.370 219 V HA 0.731 4.850 4.120 -0.001 0.000 0.283 219 V C 0.390 176.608 176.094 0.207 0.000 1.023 219 V CA -0.462 61.938 62.300 0.167 0.000 0.857 219 V CB 0.791 32.731 31.823 0.196 0.000 0.985 219 V HN 1.055 nan 8.190 nan 0.000 0.443 220 A N 4.131 127.006 122.820 0.093 0.000 2.462 220 A HA 0.342 4.661 4.320 -0.001 0.000 0.243 220 A C 0.929 178.489 177.584 -0.039 0.000 1.076 220 A CA -0.148 51.900 52.037 0.019 0.000 0.773 220 A CB 0.214 19.129 19.000 -0.141 0.000 1.010 220 A HN 0.874 nan 8.150 nan 0.000 0.493 221 L N 0.924 122.120 121.223 -0.044 0.000 2.156 221 L HA 0.091 4.430 4.340 -0.001 0.000 0.208 221 L C 0.400 177.204 176.870 -0.110 0.000 1.095 221 L CA 1.859 56.648 54.840 -0.085 0.000 0.770 221 L CB -0.077 41.947 42.059 -0.057 0.000 0.914 221 L HN 0.760 nan 8.230 nan 0.000 0.439 222 D N -1.687 118.659 120.400 -0.089 0.000 2.476 222 D HA 0.008 4.647 4.640 -0.001 0.000 0.251 222 D C 0.532 176.807 176.300 -0.042 0.000 1.291 222 D CA -0.402 53.558 54.000 -0.066 0.000 0.939 222 D CB 0.885 41.644 40.800 -0.067 0.000 1.221 222 D HN 0.028 nan 8.370 nan 0.000 0.567 223 F N 3.817 123.693 119.950 -0.124 0.000 2.069 223 F HA -0.144 4.382 4.527 -0.001 0.000 0.298 223 F C 1.912 177.705 175.800 -0.010 0.000 1.113 223 F CA 1.747 59.714 58.000 -0.055 0.000 1.214 223 F CB 0.248 39.261 39.000 0.021 0.000 0.978 223 F HN 0.444 nan 8.300 nan 0.000 0.474 224 E N -0.214 119.985 120.200 -0.001 0.000 2.110 224 E HA -0.233 4.116 4.350 -0.001 0.000 0.193 224 E C 1.888 178.413 176.600 -0.126 0.000 0.988 224 E CA 1.228 57.582 56.400 -0.076 0.000 0.804 224 E CB -0.338 29.381 29.700 0.032 0.000 0.745 224 E HN 0.438 nan 8.360 nan 0.000 0.458 225 N N 0.914 119.549 118.700 -0.109 0.000 2.188 225 N HA -0.164 4.575 4.740 -0.001 0.000 0.184 225 N C 1.749 177.158 175.510 -0.169 0.000 1.018 225 N CA 0.960 53.944 53.050 -0.110 0.000 0.858 225 N CB -0.171 38.263 38.487 -0.089 0.000 0.989 225 N HN 0.136 nan 8.380 nan 0.000 0.426 226 E N 0.317 120.343 120.200 -0.290 0.000 2.106 226 E HA 0.008 4.357 4.350 -0.001 0.000 0.192 226 E C 1.860 178.283 176.600 -0.295 0.000 0.984 226 E CA 0.811 56.926 56.400 -0.474 0.000 0.806 226 E CB -0.016 29.062 29.700 -1.037 0.000 0.750 226 E HN 0.150 nan 8.360 nan 0.000 0.458 227 M N -0.112 119.354 119.600 -0.223 0.000 2.117 227 M HA -0.096 4.383 4.480 -0.001 0.000 0.262 227 M C 2.333 178.620 176.300 -0.021 0.000 1.065 227 M CA 1.615 56.896 55.300 -0.031 0.000 1.114 227 M CB -1.152 31.323 32.600 -0.209 0.000 1.361 227 M HN 0.240 nan 8.290 nan 0.000 0.408 228 A N -0.052 122.729 122.820 -0.064 0.000 1.902 228 A HA -0.142 4.177 4.320 -0.001 0.000 0.217 228 A C 2.308 179.882 177.584 -0.017 0.000 1.181 228 A CA 2.291 54.306 52.037 -0.036 0.000 0.623 228 A CB -1.140 17.835 19.000 -0.042 0.000 0.818 228 A HN 0.496 nan 8.150 nan 0.000 0.443 229 T N 0.346 114.883 114.554 -0.028 0.000 2.746 229 T HA -0.028 4.321 4.350 -0.001 0.000 0.267 229 T C 2.206 176.930 174.700 0.040 0.000 1.039 229 T CA 1.586 63.683 62.100 -0.006 0.000 1.142 229 T CB -0.451 68.401 68.868 -0.027 0.000 0.866 229 T HN 0.601 nan 8.240 nan 0.000 0.444 230 A N 1.327 124.200 122.820 0.088 0.000 1.933 230 A HA 0.195 4.514 4.320 -0.001 0.000 0.218 230 A C 2.564 180.189 177.584 0.070 0.000 1.175 230 A CA 1.703 53.820 52.037 0.134 0.000 0.628 230 A CB -0.907 18.242 19.000 0.249 0.000 0.814 230 A HN 0.511 nan 8.150 nan 0.000 0.444 231 A N -0.122 122.724 122.820 0.042 0.000 2.067 231 A HA 0.082 4.401 4.320 -0.001 0.000 0.217 231 A C 2.118 179.711 177.584 0.016 0.000 1.156 231 A CA 1.715 53.764 52.037 0.021 0.000 0.683 231 A CB -0.474 18.530 19.000 0.007 0.000 0.808 231 A HN 0.945 nan 8.150 nan 0.000 0.455 232 S N -2.051 113.659 115.700 0.016 0.000 2.554 232 S HA 0.467 4.936 4.470 -0.001 0.000 0.226 232 S C 0.257 174.867 174.600 0.015 0.000 0.980 232 S CA 0.367 58.573 58.200 0.011 0.000 0.939 232 S CB -0.110 63.092 63.200 0.004 0.000 0.832 232 S HN 0.512 nan 8.310 nan 0.000 0.486 233 S N 0.595 116.310 115.700 0.025 0.000 2.578 233 S HA 0.457 4.926 4.470 -0.001 0.000 0.272 233 S C -0.241 174.384 174.600 0.042 0.000 1.145 233 S CA -0.013 58.205 58.200 0.029 0.000 0.835 233 S CB 0.978 64.194 63.200 0.026 0.000 1.104 233 S HN 0.467 nan 8.310 nan 0.000 0.458 234 S N 1.224 116.949 115.700 0.041 0.000 2.583 234 S HA 0.165 4.634 4.470 -0.001 0.000 0.239 234 S C 1.323 175.958 174.600 0.059 0.000 0.966 234 S CA 0.465 58.696 58.200 0.052 0.000 0.973 234 S CB -0.233 62.993 63.200 0.044 0.000 0.794 234 S HN 0.887 nan 8.310 nan 0.000 0.463 235 S N 1.917 117.651 115.700 0.057 0.000 2.428 235 S HA 0.118 4.587 4.470 -0.001 0.000 0.230 235 S C 1.520 176.165 174.600 0.076 0.000 1.014 235 S CA 0.261 58.493 58.200 0.053 0.000 0.957 235 S CB -0.789 62.431 63.200 0.034 0.000 0.784 235 S HN 0.573 nan 8.310 nan 0.000 0.499 236 L N 1.052 122.345 121.223 0.117 0.000 2.599 236 L HA 0.235 4.574 4.340 -0.001 0.000 0.230 236 L C 0.660 177.641 176.870 0.184 0.000 1.141 236 L CA 0.274 55.227 54.840 0.189 0.000 0.877 236 L CB -0.469 41.779 42.059 0.315 0.000 1.009 236 L HN 0.330 nan 8.230 nan 0.000 0.447 237 E N 1.460 121.737 120.200 0.128 0.000 2.354 237 E HA 0.226 4.575 4.350 -0.001 0.000 0.269 237 E C -0.296 176.368 176.600 0.107 0.000 1.036 237 E CA 0.037 56.505 56.400 0.114 0.000 0.876 237 E CB 0.875 30.629 29.700 0.090 0.000 1.009 237 E HN -0.042 nan 8.360 nan 0.000 0.416 238 K N 1.330 121.796 120.400 0.110 0.000 2.464 238 K HA 0.376 4.695 4.320 -0.001 0.000 0.253 238 K C -0.887 175.775 176.600 0.104 0.000 0.933 238 K CA -0.661 55.688 56.287 0.104 0.000 0.801 238 K CB 2.268 34.841 32.500 0.121 0.000 1.271 238 K HN 0.327 nan 8.250 nan 0.000 0.430 239 S N 1.060 116.817 115.700 0.094 0.000 2.646 239 S HA 0.488 4.957 4.470 -0.001 0.000 0.276 239 S C -1.078 173.605 174.600 0.139 0.000 1.222 239 S CA -0.510 57.747 58.200 0.096 0.000 1.014 239 S CB 0.589 63.826 63.200 0.062 0.000 0.991 239 S HN 0.520 nan 8.310 nan 0.000 0.533 240 Y N 1.143 121.437 120.300 -0.011 0.000 2.361 240 Y HA 0.328 4.878 4.550 -0.001 0.000 0.328 240 Y C -0.646 175.244 175.900 -0.017 0.000 1.044 240 Y CA -0.504 57.585 58.100 -0.018 0.000 1.085 240 Y CB 1.073 39.510 38.460 -0.039 0.000 1.194 240 Y HN 0.691 nan 8.280 nan 0.000 0.438 241 E N 5.925 125.841 120.200 -0.474 0.000 2.167 241 E HA 0.309 4.658 4.350 -0.001 0.000 0.284 241 E C -1.188 175.211 176.600 -0.335 0.000 1.016 241 E CA -0.631 55.596 56.400 -0.288 0.000 0.817 241 E CB 0.697 30.268 29.700 -0.215 0.000 1.080 241 E HN 0.638 nan 8.360 nan 0.000 0.397 242 L N 6.448 127.642 121.223 -0.048 0.000 2.466 242 L HA 0.167 4.506 4.340 -0.001 0.000 0.257 242 L C -1.444 175.434 176.870 0.014 0.000 1.189 242 L CA -1.560 53.325 54.840 0.076 0.000 0.813 242 L CB -0.041 42.114 42.059 0.159 0.000 1.118 242 L HN 0.576 nan 8.230 nan 0.000 0.471 243 P HA -0.192 nan 4.420 nan 0.000 0.216 243 P C 0.805 178.112 177.300 0.013 0.000 1.157 243 P CA 1.480 64.594 63.100 0.023 0.000 0.880 243 P CB 0.025 31.752 31.700 0.044 0.000 0.791 244 D N -1.947 118.469 120.400 0.026 0.000 2.310 244 D HA -0.047 4.592 4.640 -0.001 0.000 0.212 244 D C 1.548 177.852 176.300 0.006 0.000 0.965 244 D CA 1.526 55.535 54.000 0.016 0.000 0.879 244 D CB -0.843 39.969 40.800 0.020 0.000 0.921 244 D HN 0.336 nan 8.370 nan 0.000 0.510 245 G N 0.024 108.824 108.800 0.001 0.000 2.284 245 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.201 245 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.201 245 G C 0.128 175.028 174.900 -0.001 0.000 0.998 245 G CA 0.157 45.252 45.100 -0.008 0.000 0.651 245 G HN 0.643 nan 8.290 nan 0.000 0.489 246 Q N 0.725 120.534 119.800 0.015 0.000 2.428 246 Q HA 0.448 4.787 4.340 -0.001 0.000 0.276 246 Q C -0.335 175.681 176.000 0.027 0.000 1.059 246 Q CA 0.338 56.157 55.803 0.027 0.000 0.923 246 Q CB 0.813 29.573 28.738 0.037 0.000 1.283 246 Q HN 0.382 nan 8.270 nan 0.000 0.447 247 V N 5.669 125.605 119.914 0.037 0.000 2.540 247 V HA 0.505 4.624 4.120 -0.001 0.000 0.302 247 V C -0.092 176.033 176.094 0.051 0.000 1.035 247 V CA -0.700 61.622 62.300 0.035 0.000 0.873 247 V CB 1.229 33.069 31.823 0.027 0.000 0.992 247 V HN 0.793 nan 8.190 nan 0.000 0.428 248 I N 0.913 121.499 120.570 0.026 0.000 2.892 248 I HA 0.868 5.037 4.170 -0.001 0.000 0.306 248 I C -0.395 175.728 176.117 0.009 0.000 1.078 248 I CA -0.375 60.872 61.300 -0.089 0.000 1.032 248 I CB 2.766 40.412 38.000 -0.590 0.000 1.229 248 I HN 0.463 nan 8.210 nan 0.000 0.435 249 T N 5.515 120.118 114.554 0.081 0.000 2.829 249 T HA 0.704 5.053 4.350 -0.001 0.000 0.280 249 T C -0.390 174.385 174.700 0.125 0.000 0.999 249 T CA -0.424 61.748 62.100 0.120 0.000 0.983 249 T CB 1.511 70.470 68.868 0.151 0.000 0.968 249 T HN 0.658 nan 8.240 nan 0.000 0.446 250 I N -0.660 119.961 120.570 0.085 0.000 2.533 250 I HA 0.864 5.033 4.170 -0.001 0.000 0.290 250 I C 0.394 176.547 176.117 0.060 0.000 1.056 250 I CA -0.866 60.472 61.300 0.064 0.000 1.057 250 I CB 1.878 39.882 38.000 0.006 0.000 1.240 250 I HN 0.677 nan 8.210 nan 0.000 0.423 251 G N 4.272 113.092 108.800 0.033 0.000 2.606 251 G HA2 -0.009 3.950 3.960 -0.001 0.000 0.213 251 G HA3 -0.009 3.950 3.960 -0.001 0.000 0.213 251 G C 0.757 175.623 174.900 -0.057 0.000 2.020 251 G CA 0.566 45.693 45.100 0.045 0.000 0.814 251 G HN 0.757 nan 8.290 nan 0.000 0.685 252 N N 1.201 119.780 118.700 -0.201 0.000 2.512 252 N HA 0.015 4.755 4.740 -0.001 0.000 0.183 252 N C 1.441 176.430 175.510 -0.868 0.000 1.073 252 N CA 1.247 53.851 53.050 -0.742 0.000 0.911 252 N CB -0.142 38.062 38.487 -0.470 0.000 0.964 252 N HN 0.373 nan 8.380 nan 0.000 0.447 253 E N 0.892 120.851 120.200 -0.401 0.000 2.153 253 E HA -0.038 4.311 4.350 -0.001 0.000 0.194 253 E C 1.846 178.282 176.600 -0.273 0.000 0.988 253 E CA 0.819 57.049 56.400 -0.283 0.000 0.811 253 E CB -0.138 29.466 29.700 -0.160 0.000 0.746 253 E HN 0.424 nan 8.360 nan 0.000 0.466 254 R N -0.127 120.219 120.500 -0.256 0.000 2.113 254 R HA -0.184 4.155 4.340 -0.001 0.000 0.244 254 R C 2.102 178.246 176.300 -0.261 0.000 1.142 254 R CA 1.987 58.001 56.100 -0.143 0.000 0.953 254 R CB -0.522 29.808 30.300 0.049 0.000 0.860 254 R HN 0.411 nan 8.270 nan 0.000 0.438 255 F N -1.390 118.346 119.950 -0.356 0.000 2.717 255 F HA 0.344 4.870 4.527 -0.002 0.000 0.295 255 F C 1.862 177.680 175.800 0.031 0.000 1.117 255 F CA -0.450 57.333 58.000 -0.362 0.000 1.361 255 F CB -0.175 38.472 39.000 -0.588 0.000 1.112 255 F HN -0.311 nan 8.300 nan 0.000 0.594 256 R N 0.268 120.693 120.500 -0.125 0.000 2.092 256 R HA -0.110 4.229 4.340 -0.001 0.000 0.231 256 R C 2.395 178.885 176.300 0.316 0.000 1.119 256 R CA 1.396 57.661 56.100 0.275 0.000 0.970 256 R CB -1.006 29.373 30.300 0.131 0.000 0.864 256 R HN 0.579 nan 8.270 nan 0.000 0.440 257 C N 1.701 121.087 119.300 0.143 0.000 2.418 257 C HA -0.008 4.451 4.460 -0.001 0.000 0.280 257 C C -0.462 174.542 174.990 0.024 0.000 1.223 257 C CA 0.840 59.980 59.018 0.204 0.000 1.736 257 C CB -0.998 26.788 27.740 0.077 0.000 2.056 257 C HN 0.303 nan 8.230 nan 0.000 0.459 258 P HA -0.069 nan 4.420 nan 0.000 0.229 258 P C 1.150 178.337 177.300 -0.189 0.000 1.160 258 P CA 1.657 64.501 63.100 -0.427 0.000 0.777 258 P CB -0.323 30.795 31.700 -0.970 0.000 0.814 259 E N 0.696 120.849 120.200 -0.078 0.000 2.219 259 E HA -0.152 4.197 4.350 -0.001 0.000 0.198 259 E C 1.626 177.985 176.600 -0.401 0.000 0.998 259 E CA 1.730 58.033 56.400 -0.162 0.000 0.818 259 E CB -1.320 28.180 29.700 -0.333 0.000 0.741 259 E HN 0.132 nan 8.360 nan 0.000 0.477 260 T N 0.735 115.064 114.554 -0.376 0.000 2.778 260 T HA -0.162 4.187 4.350 -0.001 0.000 0.269 260 T C 1.722 176.190 174.700 -0.388 0.000 1.050 260 T CA 1.296 63.113 62.100 -0.473 0.000 1.137 260 T CB -0.239 68.408 68.868 -0.368 0.000 0.860 260 T HN 0.181 nan 8.240 nan 0.000 0.468 261 L N -0.543 120.469 121.223 -0.351 0.000 2.083 261 L HA -0.046 4.293 4.340 -0.001 0.000 0.209 261 L C 2.140 178.704 176.870 -0.511 0.000 1.083 261 L CA 1.372 55.950 54.840 -0.438 0.000 0.752 261 L CB -0.498 41.233 42.059 -0.547 0.000 0.899 261 L HN 0.250 nan 8.230 nan 0.000 0.433 262 F N -0.742 119.067 119.950 -0.235 0.000 2.270 262 F HA -0.007 4.519 4.527 -0.001 0.000 0.295 262 F C 1.274 176.950 175.800 -0.206 0.000 1.087 262 F CA 0.482 58.377 58.000 -0.176 0.000 1.365 262 F CB 0.037 38.837 39.000 -0.333 0.000 1.056 262 F HN 0.024 nan 8.300 nan 0.000 0.506 263 Q N 0.665 120.270 119.800 -0.326 0.000 2.788 263 Q HA 0.197 4.536 4.340 -0.001 0.000 0.261 263 Q C -2.115 173.610 176.000 -0.458 0.000 1.029 263 Q CA -1.594 53.930 55.803 -0.466 0.000 0.848 263 Q CB 0.937 29.121 28.738 -0.923 0.000 1.185 263 Q HN 0.066 nan 8.270 nan 0.000 0.482 264 P HA -0.207 nan 4.420 nan 0.000 0.224 264 P C 1.248 178.481 177.300 -0.112 0.000 1.142 264 P CA 1.294 64.277 63.100 -0.194 0.000 0.778 264 P CB 0.175 31.788 31.700 -0.145 0.000 0.764 265 S N -2.394 113.277 115.700 -0.049 0.000 2.507 265 S HA -0.119 4.350 4.470 -0.001 0.000 0.235 265 S C 1.580 176.280 174.600 0.168 0.000 0.988 265 S CA 0.575 58.808 58.200 0.055 0.000 0.944 265 S CB -1.394 61.858 63.200 0.086 0.000 0.762 265 S HN -0.033 nan 8.310 nan 0.000 0.526 266 F N 2.613 122.446 119.950 -0.194 0.000 2.269 266 F HA 0.172 4.699 4.527 -0.001 0.000 0.301 266 F C 1.766 177.373 175.800 -0.321 0.000 1.082 266 F CA -0.100 57.742 58.000 -0.262 0.000 1.360 266 F CB -0.455 38.283 39.000 -0.437 0.000 1.041 266 F HN 0.402 nan 8.300 nan 0.000 0.512 267 I N -3.627 116.864 120.570 -0.132 0.000 3.762 267 I HA 0.538 4.707 4.170 -0.001 0.000 0.333 267 I C 1.174 177.273 176.117 -0.030 0.000 1.566 267 I CA 0.287 61.525 61.300 -0.103 0.000 1.129 267 I CB -0.114 37.786 38.000 -0.167 0.000 1.218 267 I HN 0.111 nan 8.210 nan 0.000 0.456 268 G N 1.948 110.745 108.800 -0.006 0.000 2.160 268 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.251 268 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.251 268 G C 0.032 174.921 174.900 -0.018 0.000 1.008 268 G CA 0.200 45.300 45.100 -0.000 0.000 0.724 268 G HN 0.501 nan 8.290 nan 0.000 0.514 269 M N 0.575 120.152 119.600 -0.037 0.000 2.144 269 M HA 0.272 4.751 4.480 -0.001 0.000 0.356 269 M C 0.317 176.590 176.300 -0.044 0.000 1.217 269 M CA -0.082 55.187 55.300 -0.050 0.000 1.087 269 M CB 0.931 33.485 32.600 -0.077 0.000 1.609 269 M HN 0.159 nan 8.290 nan 0.000 0.467 270 E N 2.590 122.766 120.200 -0.039 0.000 1.856 270 E HA 0.262 4.611 4.350 -0.001 0.000 0.263 270 E C -0.971 175.600 176.600 -0.047 0.000 1.137 270 E CA -0.217 56.163 56.400 -0.034 0.000 1.007 270 E CB 0.470 30.155 29.700 -0.025 0.000 1.117 270 E HN 0.500 nan 8.360 nan 0.000 0.438 271 S N 0.813 116.478 115.700 -0.058 0.000 2.547 271 S HA 0.500 4.969 4.470 -0.001 0.000 0.270 271 S C -0.587 173.966 174.600 -0.079 0.000 1.150 271 S CA -0.934 57.223 58.200 -0.071 0.000 0.850 271 S CB 1.758 64.904 63.200 -0.090 0.000 1.118 271 S HN 0.521 nan 8.310 nan 0.000 0.461 272 A N 1.302 124.071 122.820 -0.085 0.000 2.445 272 A HA 0.630 4.949 4.320 -0.001 0.000 0.242 272 A C 0.876 178.383 177.584 -0.129 0.000 1.075 272 A CA 0.304 52.276 52.037 -0.109 0.000 0.777 272 A CB -0.410 18.524 19.000 -0.111 0.000 1.013 272 A HN 0.981 nan 8.150 nan 0.000 0.493 273 G N -0.104 108.613 108.800 -0.139 0.000 2.621 273 G HA2 0.389 4.348 3.960 -0.001 0.000 0.271 273 G HA3 0.389 4.348 3.960 -0.001 0.000 0.271 273 G C 1.038 175.867 174.900 -0.119 0.000 1.236 273 G CA -0.053 44.998 45.100 -0.081 0.000 0.958 273 G HN 1.183 nan 8.290 nan 0.000 0.512 274 I N -2.040 118.458 120.570 -0.121 0.000 2.454 274 I HA -0.141 4.028 4.170 -0.001 0.000 0.254 274 I C 2.194 178.321 176.117 0.017 0.000 1.156 274 I CA 1.920 63.140 61.300 -0.133 0.000 1.433 274 I CB -0.782 37.049 38.000 -0.283 0.000 1.082 274 I HN 0.751 nan 8.210 nan 0.000 0.432 275 H N 0.825 119.912 119.070 0.029 0.000 2.389 275 H HA 0.013 4.568 4.556 -0.001 0.000 0.299 275 H C 1.803 177.205 175.328 0.122 0.000 1.081 275 H CA 1.259 57.396 56.048 0.149 0.000 1.345 275 H CB -0.424 29.492 29.762 0.257 0.000 1.393 275 H HN 0.436 nan 8.280 nan 0.000 0.520 276 E N 0.591 120.544 120.200 -0.411 0.000 2.112 276 E HA -0.103 4.247 4.350 -0.001 0.000 0.190 276 E C 2.400 178.980 176.600 -0.034 0.000 0.979 276 E CA 1.423 57.693 56.400 -0.217 0.000 0.814 276 E CB 0.017 29.515 29.700 -0.338 0.000 0.762 276 E HN 0.751 nan 8.360 nan 0.000 0.460 277 T N -0.599 113.909 114.554 -0.076 0.000 2.788 277 T HA -0.123 4.226 4.350 -0.001 0.000 0.268 277 T C 2.099 176.784 174.700 -0.025 0.000 1.044 277 T CA 1.592 63.661 62.100 -0.051 0.000 1.139 277 T CB -0.597 68.225 68.868 -0.077 0.000 0.867 277 T HN -0.052 nan 8.240 nan 0.000 0.454 278 T N 0.930 115.488 114.554 0.006 0.000 2.708 278 T HA -0.077 4.272 4.350 -0.001 0.000 0.266 278 T C 1.479 176.190 174.700 0.019 0.000 1.037 278 T CA 1.533 63.643 62.100 0.017 0.000 1.146 278 T CB -0.662 68.248 68.868 0.069 0.000 0.865 278 T HN 0.558 nan 8.240 nan 0.000 0.435 279 Y N 2.920 123.206 120.300 -0.022 0.000 2.145 279 Y HA -0.194 4.356 4.550 -0.001 0.000 0.286 279 Y C 2.210 178.092 175.900 -0.029 0.000 1.145 279 Y CA 1.395 59.496 58.100 0.003 0.000 1.148 279 Y CB -0.584 37.902 38.460 0.043 0.000 0.981 279 Y HN 0.100 nan 8.280 nan 0.000 0.507 280 N N -0.353 118.288 118.700 -0.097 0.000 2.149 280 N HA -0.196 4.543 4.740 -0.001 0.000 0.188 280 N C 2.132 177.529 175.510 -0.188 0.000 1.019 280 N CA 1.445 54.395 53.050 -0.168 0.000 0.857 280 N CB -0.675 37.786 38.487 -0.043 0.000 0.997 280 N HN 0.395 nan 8.380 nan 0.000 0.426 281 S N 0.457 116.068 115.700 -0.150 0.000 2.371 281 S HA 0.096 4.566 4.470 -0.001 0.000 0.224 281 S C 1.963 176.450 174.600 -0.189 0.000 1.029 281 S CA 0.359 58.474 58.200 -0.143 0.000 0.978 281 S CB -0.101 63.033 63.200 -0.109 0.000 0.833 281 S HN 0.201 nan 8.310 nan 0.000 0.466 282 I N 1.390 121.809 120.570 -0.252 0.000 2.286 282 I HA -0.146 4.023 4.170 -0.001 0.000 0.248 282 I C 2.170 178.124 176.117 -0.272 0.000 1.115 282 I CA 0.925 62.041 61.300 -0.306 0.000 1.392 282 I CB -0.249 37.451 38.000 -0.501 0.000 1.065 282 I HN 0.331 nan 8.210 nan 0.000 0.418 283 M N 0.136 119.531 119.600 -0.343 0.000 2.476 283 M HA -0.088 4.391 4.480 -0.001 0.000 0.262 283 M C 1.778 177.992 176.300 -0.143 0.000 1.079 283 M CA 1.290 56.424 55.300 -0.276 0.000 1.104 283 M CB -0.804 31.545 32.600 -0.418 0.000 1.409 283 M HN 0.137 nan 8.290 nan 0.000 0.467 284 K N -0.510 119.822 120.400 -0.113 0.000 2.418 284 K HA 0.089 4.408 4.320 -0.001 0.000 0.195 284 K C 0.650 177.286 176.600 0.060 0.000 1.035 284 K CA 0.169 56.447 56.287 -0.015 0.000 1.003 284 K CB -0.011 32.481 32.500 -0.013 0.000 0.793 284 K HN 0.318 nan 8.250 nan 0.000 0.494 285 C N 1.546 120.838 119.300 -0.014 0.000 2.347 285 C HA 0.204 4.663 4.460 -0.001 0.000 0.366 285 C C 0.821 175.804 174.990 -0.013 0.000 1.241 285 C CA -1.323 57.706 59.018 0.019 0.000 2.360 285 C CB 0.955 28.658 27.740 -0.063 0.000 2.290 285 C HN 0.402 nan 8.230 nan 0.000 0.587 286 D N 0.627 121.007 120.400 -0.032 0.000 2.455 286 D HA -0.010 4.629 4.640 -0.001 0.000 0.241 286 D C 1.030 177.294 176.300 -0.059 0.000 1.138 286 D CA 0.152 54.114 54.000 -0.064 0.000 0.877 286 D CB 0.519 41.251 40.800 -0.113 0.000 1.187 286 D HN 0.598 nan 8.370 nan 0.000 0.451 287 I N 3.350 123.897 120.570 -0.037 0.000 2.248 287 I HA -0.316 3.853 4.170 -0.001 0.000 0.248 287 I C 1.228 177.342 176.117 -0.004 0.000 1.107 287 I CA 1.433 62.726 61.300 -0.012 0.000 1.373 287 I CB 0.184 38.182 38.000 -0.003 0.000 1.055 287 I HN 0.407 nan 8.210 nan 0.000 0.418 288 D N 0.471 120.858 120.400 -0.023 0.000 2.348 288 D HA -0.091 4.548 4.640 -0.001 0.000 0.216 288 D C 1.838 178.132 176.300 -0.010 0.000 0.970 288 D CA 1.429 55.422 54.000 -0.011 0.000 0.889 288 D CB -0.040 40.747 40.800 -0.022 0.000 0.912 288 D HN 0.655 nan 8.370 nan 0.000 0.524 289 I N -2.672 117.869 120.570 -0.049 0.000 3.956 289 I HA 0.188 4.357 4.170 -0.001 0.000 0.333 289 I C 1.812 177.938 176.117 0.016 0.000 1.302 289 I CA -0.234 61.051 61.300 -0.025 0.000 1.122 289 I CB 0.281 38.183 38.000 -0.163 0.000 1.013 289 I HN -0.305 nan 8.210 nan 0.000 0.405 290 R N 1.932 122.441 120.500 0.015 0.000 2.096 290 R HA -0.137 4.202 4.340 -0.001 0.000 0.235 290 R C 2.217 178.603 176.300 0.143 0.000 1.127 290 R CA 1.690 57.802 56.100 0.020 0.000 0.968 290 R CB -0.336 30.001 30.300 0.061 0.000 0.861 290 R HN 0.418 nan 8.270 nan 0.000 0.440 291 K N 0.955 121.461 120.400 0.177 0.000 2.074 291 K HA -0.207 4.112 4.320 -0.001 0.000 0.209 291 K C 1.130 177.833 176.600 0.172 0.000 1.048 291 K CA 2.066 58.473 56.287 0.199 0.000 0.926 291 K CB 0.012 32.587 32.500 0.125 0.000 0.713 291 K HN 0.086 nan 8.250 nan 0.000 0.444 292 D N 0.500 120.975 120.400 0.125 0.000 2.234 292 D HA -0.074 4.565 4.640 -0.001 0.000 0.205 292 D C 2.000 178.354 176.300 0.090 0.000 0.962 292 D CA 0.714 54.782 54.000 0.112 0.000 0.855 292 D CB 0.074 40.949 40.800 0.126 0.000 0.951 292 D HN 0.277 nan 8.370 nan 0.000 0.500 293 L N -0.280 120.970 121.223 0.044 0.000 2.044 293 L HA -0.166 4.173 4.340 -0.001 0.000 0.205 293 L C 2.384 179.242 176.870 -0.020 0.000 1.075 293 L CA 0.902 55.724 54.840 -0.030 0.000 0.747 293 L CB -0.549 41.427 42.059 -0.138 0.000 0.903 293 L HN 0.002 nan 8.230 nan 0.000 0.435 294 Y N 0.353 120.683 120.300 0.050 0.000 2.207 294 Y HA -0.210 4.340 4.550 -0.001 0.000 0.287 294 Y C 2.523 178.455 175.900 0.053 0.000 1.156 294 Y CA 1.154 59.288 58.100 0.056 0.000 1.182 294 Y CB -0.562 37.933 38.460 0.058 0.000 0.979 294 Y HN 0.133 nan 8.280 nan 0.000 0.521 295 A N -0.936 122.008 122.820 0.206 0.000 2.251 295 A HA 0.069 4.388 4.320 -0.001 0.000 0.209 295 A C 0.684 178.326 177.584 0.097 0.000 1.187 295 A CA 0.422 52.538 52.037 0.133 0.000 0.823 295 A CB -0.216 18.850 19.000 0.109 0.000 0.846 295 A HN 0.348 nan 8.150 nan 0.000 0.486 296 N N 0.825 119.578 118.700 0.089 0.000 2.646 296 N HA 0.048 4.787 4.740 -0.001 0.000 0.296 296 N C -1.348 174.193 175.510 0.051 0.000 1.886 296 N CA -0.184 52.904 53.050 0.064 0.000 0.855 296 N CB 0.348 38.869 38.487 0.057 0.000 1.336 296 N HN 0.170 nan 8.380 nan 0.000 0.496 297 N N 1.385 120.122 118.700 0.063 0.000 2.469 297 N HA 0.165 4.904 4.740 -0.001 0.000 0.239 297 N C -0.690 174.849 175.510 0.048 0.000 1.053 297 N CA -0.010 53.072 53.050 0.053 0.000 0.937 297 N CB 0.943 39.478 38.487 0.079 0.000 1.163 297 N HN -0.064 nan 8.380 nan 0.000 0.509 298 V N 4.701 124.633 119.914 0.031 0.000 2.439 298 V HA 0.355 4.474 4.120 -0.001 0.000 0.282 298 V C 0.645 176.753 176.094 0.022 0.000 1.039 298 V CA -0.594 61.722 62.300 0.027 0.000 0.913 298 V CB 1.406 33.240 31.823 0.018 0.000 0.983 298 V HN 0.503 nan 8.190 nan 0.000 0.460 299 M N 3.828 123.445 119.600 0.028 0.000 2.233 299 M HA 0.468 4.948 4.480 -0.001 0.000 0.355 299 M C -0.006 176.299 176.300 0.009 0.000 1.191 299 M CA 0.384 55.698 55.300 0.024 0.000 1.101 299 M CB 1.245 33.867 32.600 0.036 0.000 1.592 299 M HN 0.707 nan 8.290 nan 0.000 0.461 300 S N 1.448 117.146 115.700 -0.003 0.000 2.569 300 S HA 0.876 5.345 4.470 -0.001 0.000 0.280 300 S C -0.426 174.156 174.600 -0.030 0.000 1.111 300 S CA 0.389 58.579 58.200 -0.016 0.000 0.887 300 S CB 1.788 64.977 63.200 -0.018 0.000 1.095 300 S HN 1.253 nan 8.310 nan 0.000 0.476 301 G N 1.620 110.386 108.800 -0.055 0.000 2.690 301 G HA2 0.104 4.063 3.960 -0.001 0.000 0.686 301 G HA3 0.104 4.063 3.960 -0.001 0.000 0.686 301 G C 0.793 175.626 174.900 -0.111 0.000 1.277 301 G CA -0.069 44.982 45.100 -0.082 0.000 0.799 301 G HN 1.621 nan 8.290 nan 0.000 0.613 302 G N -0.744 107.967 108.800 -0.149 0.000 2.475 302 G HA2 -0.030 3.929 3.960 -0.001 0.000 0.220 302 G HA3 -0.030 3.929 3.960 -0.001 0.000 0.220 302 G C 1.697 176.494 174.900 -0.171 0.000 1.125 302 G CA 2.271 47.265 45.100 -0.177 0.000 0.755 302 G HN 1.368 nan 8.290 nan 0.000 0.565 303 T N 0.552 115.044 114.554 -0.102 0.000 3.118 303 T HA 0.014 4.364 4.350 -0.001 0.000 0.260 303 T C 2.357 177.089 174.700 0.053 0.000 1.139 303 T CA 1.441 63.521 62.100 -0.032 0.000 1.085 303 T CB -0.147 68.741 68.868 0.034 0.000 0.934 303 T HN 0.546 nan 8.240 nan 0.000 0.518 304 T N -0.852 113.699 114.554 -0.004 0.000 3.144 304 T HA 0.222 4.571 4.350 -0.001 0.000 0.249 304 T C 1.504 176.218 174.700 0.023 0.000 1.089 304 T CA -0.154 61.974 62.100 0.046 0.000 0.989 304 T CB -0.205 68.676 68.868 0.021 0.000 0.992 304 T HN 0.082 nan 8.240 nan 0.000 0.540 305 M N 0.579 120.118 119.600 -0.102 0.000 2.561 305 M HA 0.278 4.757 4.480 -0.001 0.000 0.238 305 M C -0.407 175.841 176.300 -0.086 0.000 1.131 305 M CA -0.306 54.924 55.300 -0.117 0.000 1.046 305 M CB -0.913 31.576 32.600 -0.185 0.000 1.532 305 M HN 0.328 nan 8.290 nan 0.000 0.497 306 Y N 2.143 122.478 120.300 0.059 0.000 2.650 306 Y HA 0.041 4.590 4.550 -0.002 0.000 0.331 306 Y C -1.678 174.296 175.900 0.123 0.000 1.165 306 Y CA -1.676 56.485 58.100 0.101 0.000 1.473 306 Y CB -0.622 37.909 38.460 0.118 0.000 1.224 306 Y HN 0.109 nan 8.280 nan 0.000 0.533 307 P HA -0.013 nan 4.420 nan 0.000 0.265 307 P C 0.841 178.285 177.300 0.239 0.000 1.187 307 P CA 1.487 64.708 63.100 0.200 0.000 0.766 307 P CB 0.604 32.399 31.700 0.157 0.000 0.820 308 G N 2.443 111.341 108.800 0.163 0.000 2.205 308 G HA2 -0.344 3.615 3.960 -0.001 0.000 0.261 308 G HA3 -0.344 3.615 3.960 -0.001 0.000 0.261 308 G C 0.884 175.875 174.900 0.152 0.000 0.980 308 G CA 0.268 45.455 45.100 0.145 0.000 0.632 308 G HN 0.575 nan 8.290 nan 0.000 0.533 309 I N 0.603 121.295 120.570 0.204 0.000 2.439 309 I HA 0.165 4.334 4.170 -0.001 0.000 0.251 309 I C 2.821 179.061 176.117 0.204 0.000 1.139 309 I CA 1.869 63.321 61.300 0.253 0.000 1.438 309 I CB -0.211 37.965 38.000 0.293 0.000 1.085 309 I HN 0.334 nan 8.210 nan 0.000 0.427 310 A N 0.376 123.282 122.820 0.143 0.000 1.873 310 A HA -0.232 4.087 4.320 -0.001 0.000 0.215 310 A C 1.889 179.526 177.584 0.088 0.000 1.186 310 A CA 2.045 54.149 52.037 0.112 0.000 0.616 310 A CB -0.678 18.374 19.000 0.086 0.000 0.823 310 A HN 0.412 nan 8.150 nan 0.000 0.442 311 D N -0.911 119.528 120.400 0.065 0.000 2.144 311 D HA -0.118 4.521 4.640 -0.001 0.000 0.199 311 D C 2.104 178.403 176.300 -0.001 0.000 0.984 311 D CA 1.326 55.344 54.000 0.030 0.000 0.834 311 D CB -0.221 40.590 40.800 0.018 0.000 0.955 311 D HN 0.348 nan 8.370 nan 0.000 0.465 312 R N 0.118 120.607 120.500 -0.020 0.000 2.075 312 R HA 0.016 4.355 4.340 -0.001 0.000 0.232 312 R C 2.046 178.280 176.300 -0.109 0.000 1.126 312 R CA 0.934 56.936 56.100 -0.162 0.000 0.963 312 R CB -0.435 29.666 30.300 -0.333 0.000 0.858 312 R HN 0.038 nan 8.270 nan 0.000 0.435 313 M N 0.352 120.009 119.600 0.095 0.000 2.080 313 M HA -0.169 4.310 4.480 -0.001 0.000 0.260 313 M C 2.142 178.513 176.300 0.118 0.000 1.068 313 M CA 1.817 57.235 55.300 0.198 0.000 1.109 313 M CB -0.901 31.839 32.600 0.234 0.000 1.342 313 M HN 0.219 nan 8.290 nan 0.000 0.405 314 Q N 0.754 120.602 119.800 0.080 0.000 2.077 314 Q HA -0.212 4.127 4.340 -0.001 0.000 0.206 314 Q C 1.956 177.976 176.000 0.033 0.000 0.989 314 Q CA 2.297 58.137 55.803 0.062 0.000 0.853 314 Q CB -0.307 28.458 28.738 0.044 0.000 0.907 314 Q HN 0.478 nan 8.270 nan 0.000 0.418 315 K N -0.584 119.813 120.400 -0.006 0.000 2.025 315 K HA -0.176 4.143 4.320 -0.001 0.000 0.207 315 K C 1.809 178.390 176.600 -0.032 0.000 1.049 315 K CA 1.499 57.765 56.287 -0.036 0.000 0.933 315 K CB -0.060 32.392 32.500 -0.079 0.000 0.714 315 K HN 0.165 nan 8.250 nan 0.000 0.438 316 E N 0.923 121.098 120.200 -0.041 0.000 2.072 316 E HA -0.160 4.189 4.350 -0.001 0.000 0.191 316 E C 2.107 178.769 176.600 0.103 0.000 0.985 316 E CA 0.827 57.229 56.400 0.004 0.000 0.801 316 E CB -0.144 29.532 29.700 -0.039 0.000 0.750 316 E HN 0.364 nan 8.360 nan 0.000 0.452 317 I N 1.329 121.981 120.570 0.138 0.000 2.315 317 I HA -0.169 4.000 4.170 -0.001 0.000 0.248 317 I C 2.208 178.379 176.117 0.091 0.000 1.117 317 I CA 1.146 62.553 61.300 0.177 0.000 1.404 317 I CB -1.602 36.538 38.000 0.233 0.000 1.071 317 I HN 0.048 nan 8.210 nan 0.000 0.419 318 T N 1.460 116.038 114.554 0.039 0.000 2.759 318 T HA -0.146 4.203 4.350 -0.001 0.000 0.269 318 T C 1.988 176.669 174.700 -0.031 0.000 1.042 318 T CA 1.599 63.691 62.100 -0.015 0.000 1.140 318 T CB -0.248 68.611 68.868 -0.014 0.000 0.864 318 T HN 0.465 nan 8.240 nan 0.000 0.455 319 A N 0.570 123.379 122.820 -0.018 0.000 2.015 319 A HA 0.132 4.451 4.320 -0.001 0.000 0.219 319 A C 2.186 179.733 177.584 -0.060 0.000 1.163 319 A CA 0.957 52.974 52.037 -0.034 0.000 0.646 319 A CB -0.479 18.506 19.000 -0.025 0.000 0.806 319 A HN 0.494 nan 8.150 nan 0.000 0.448 320 L N -1.324 119.858 121.223 -0.068 0.000 2.298 320 L HA 0.212 4.551 4.340 -0.001 0.000 0.209 320 L C 1.624 178.423 176.870 -0.119 0.000 1.084 320 L CA 0.209 54.935 54.840 -0.189 0.000 0.816 320 L CB -0.434 41.450 42.059 -0.292 0.000 0.967 320 L HN 0.360 nan 8.230 nan 0.000 0.460 321 A N 0.439 123.235 122.820 -0.040 0.000 2.346 321 A HA 0.413 4.732 4.320 -0.001 0.000 0.252 321 A C -2.171 175.345 177.584 -0.113 0.000 1.089 321 A CA -0.999 50.969 52.037 -0.115 0.000 0.797 321 A CB -0.602 18.050 19.000 -0.578 0.000 1.047 321 A HN -0.037 nan 8.150 nan 0.000 0.494 322 P HA 0.053 nan 4.420 nan 0.000 0.266 322 P C 1.012 178.259 177.300 -0.089 0.000 1.195 322 P CA 0.588 63.650 63.100 -0.063 0.000 0.768 322 P CB 0.611 32.291 31.700 -0.034 0.000 0.838 323 S N 1.110 116.778 115.700 -0.052 0.000 2.392 323 S HA -0.235 4.234 4.470 -0.001 0.000 0.232 323 S C 1.511 176.081 174.600 -0.049 0.000 1.041 323 S CA 2.077 60.249 58.200 -0.047 0.000 1.026 323 S CB -1.707 61.477 63.200 -0.028 0.000 0.845 323 S HN 0.646 nan 8.310 nan 0.000 0.465 324 T N -2.362 112.164 114.554 -0.046 0.000 3.086 324 T HA 0.394 4.743 4.350 -0.001 0.000 0.250 324 T C 0.378 175.049 174.700 -0.048 0.000 1.074 324 T CA -0.346 61.733 62.100 -0.036 0.000 0.988 324 T CB -0.389 68.467 68.868 -0.019 0.000 0.988 324 T HN 0.286 nan 8.240 nan 0.000 0.530 325 M N 2.861 122.406 119.600 -0.092 0.000 2.219 325 M HA 0.283 4.762 4.480 -0.001 0.000 0.353 325 M C -0.412 175.834 176.300 -0.090 0.000 1.304 325 M CA -0.203 55.023 55.300 -0.124 0.000 1.115 325 M CB 0.293 32.702 32.600 -0.318 0.000 1.664 325 M HN -0.005 nan 8.290 nan 0.000 0.459 326 K N 5.841 126.224 120.400 -0.028 0.000 2.312 326 K HA 0.385 4.704 4.320 -0.001 0.000 0.287 326 K C -0.983 175.638 176.600 0.034 0.000 1.062 326 K CA -0.263 56.028 56.287 0.007 0.000 0.934 326 K CB 0.470 32.990 32.500 0.032 0.000 1.027 326 K HN 0.536 nan 8.250 nan 0.000 0.478 327 I N 3.091 123.680 120.570 0.032 0.000 2.441 327 I HA 0.340 4.509 4.170 -0.001 0.000 0.295 327 I C -0.251 175.916 176.117 0.084 0.000 0.994 327 I CA -0.614 60.737 61.300 0.085 0.000 1.144 327 I CB 1.421 39.456 38.000 0.059 0.000 1.314 327 I HN 0.613 nan 8.210 nan 0.000 0.445 328 K N 6.379 126.842 120.400 0.106 0.000 2.553 328 K HA 0.533 4.852 4.320 -0.001 0.000 0.250 328 K C -1.688 174.965 176.600 0.088 0.000 0.953 328 K CA -0.554 55.782 56.287 0.082 0.000 0.800 328 K CB 1.932 34.474 32.500 0.070 0.000 1.243 328 K HN 0.362 nan 8.250 nan 0.000 0.435 329 I N 5.677 126.294 120.570 0.078 0.000 2.339 329 I HA 0.321 4.490 4.170 -0.001 0.000 0.290 329 I C -0.240 175.915 176.117 0.063 0.000 0.994 329 I CA -0.855 60.492 61.300 0.078 0.000 1.191 329 I CB 0.937 38.988 38.000 0.086 0.000 1.343 329 I HN 0.539 nan 8.210 nan 0.000 0.458 330 I N 5.548 126.152 120.570 0.057 0.000 2.321 330 I HA 0.529 4.698 4.170 -0.001 0.000 0.291 330 I C 0.407 176.552 176.117 0.047 0.000 0.998 330 I CA -0.048 61.282 61.300 0.049 0.000 1.227 330 I CB 1.691 39.717 38.000 0.044 0.000 1.368 330 I HN 0.680 nan 8.210 nan 0.000 0.466 331 A N 7.591 130.438 122.820 0.045 0.000 2.815 331 A HA 0.719 5.038 4.320 -0.001 0.000 0.318 331 A C -2.631 174.976 177.584 0.038 0.000 1.186 331 A CA -1.321 50.742 52.037 0.043 0.000 0.754 331 A CB -0.168 18.864 19.000 0.053 0.000 1.151 331 A HN 0.416 nan 8.150 nan 0.000 0.452 332 P HA 0.187 nan 4.420 nan 0.000 0.268 332 P C -1.838 175.485 177.300 0.038 0.000 1.204 332 P CA -1.066 62.058 63.100 0.039 0.000 0.768 332 P CB 0.698 32.425 31.700 0.043 0.000 0.842 333 P HA -0.183 nan 4.420 nan 0.000 0.219 333 P C 0.838 178.171 177.300 0.054 0.000 1.146 333 P CA 1.456 64.581 63.100 0.041 0.000 0.808 333 P CB -0.024 31.702 31.700 0.043 0.000 0.779 334 E N 1.070 121.316 120.200 0.076 0.000 2.403 334 E HA -0.071 4.278 4.350 -0.001 0.000 0.187 334 E C 1.404 178.064 176.600 0.099 0.000 1.073 334 E CA -0.105 56.373 56.400 0.131 0.000 0.888 334 E CB -0.638 29.155 29.700 0.154 0.000 1.035 334 E HN 0.385 nan 8.360 nan 0.000 0.471 335 R N 1.224 121.737 120.500 0.022 0.000 2.328 335 R HA 0.015 4.354 4.340 -0.001 0.000 0.207 335 R C 1.398 177.623 176.300 -0.124 0.000 1.056 335 R CA 0.481 56.569 56.100 -0.021 0.000 1.016 335 R CB -0.351 29.941 30.300 -0.013 0.000 0.872 335 R HN 0.001 nan 8.270 nan 0.000 0.471 336 K N 0.229 120.459 120.400 -0.283 0.000 2.362 336 K HA -0.101 4.218 4.320 -0.001 0.000 0.200 336 K C 0.273 176.452 176.600 -0.702 0.000 1.046 336 K CA 1.178 57.113 56.287 -0.587 0.000 0.952 336 K CB 0.075 31.988 32.500 -0.977 0.000 0.753 336 K HN 0.402 nan 8.250 nan 0.000 0.466 337 Y N -0.926 119.389 120.300 0.025 0.000 2.682 337 Y HA 0.189 4.738 4.550 -0.002 0.000 0.251 337 Y C 1.705 177.679 175.900 0.123 0.000 1.172 337 Y CA -0.505 57.636 58.100 0.068 0.000 1.186 337 Y CB 0.824 39.309 38.460 0.042 0.000 1.216 337 Y HN -0.077 nan 8.280 nan 0.000 0.540 338 S N 0.054 115.848 115.700 0.156 0.000 2.368 338 S HA -0.173 4.296 4.470 -0.001 0.000 0.225 338 S C 2.155 176.815 174.600 0.101 0.000 1.030 338 S CA 1.568 59.840 58.200 0.119 0.000 0.999 338 S CB -0.359 62.871 63.200 0.050 0.000 0.844 338 S HN 0.297 nan 8.310 nan 0.000 0.459 339 V N 0.035 120.000 119.914 0.085 0.000 2.287 339 V HA -0.211 3.908 4.120 -0.001 0.000 0.248 339 V C 1.850 177.986 176.094 0.071 0.000 1.053 339 V CA 1.850 64.176 62.300 0.043 0.000 1.027 339 V CB -0.698 31.149 31.823 0.040 0.000 0.646 339 V HN 0.673 nan 8.190 nan 0.000 0.447 340 W N 0.328 121.647 121.300 0.031 0.000 2.381 340 W HA -0.126 4.534 4.660 0.000 0.000 0.301 340 W C 2.247 178.781 176.519 0.025 0.000 1.205 340 W CA 1.614 58.979 57.345 0.033 0.000 1.285 340 W CB -0.145 29.352 29.460 0.062 0.000 1.133 340 W HN 0.161 nan 8.180 nan 0.000 0.521 341 I N 0.374 121.139 120.570 0.325 0.000 2.226 341 I HA -0.230 3.939 4.170 -0.001 0.000 0.245 341 I C 2.644 178.737 176.117 -0.040 0.000 1.100 341 I CA 1.610 63.029 61.300 0.198 0.000 1.374 341 I CB -1.204 36.943 38.000 0.245 0.000 1.057 341 I HN 0.160 nan 8.210 nan 0.000 0.413 342 G N 0.327 109.106 108.800 -0.035 0.000 2.418 342 G HA2 -0.189 3.770 3.960 -0.001 0.000 0.217 342 G HA3 -0.189 3.770 3.960 -0.001 0.000 0.217 342 G C 1.711 176.515 174.900 -0.159 0.000 1.158 342 G CA 0.835 45.902 45.100 -0.054 0.000 0.771 342 G HN 0.503 nan 8.290 nan 0.000 0.545 343 G N 0.284 108.915 108.800 -0.282 0.000 2.402 343 G HA2 -0.168 3.791 3.960 -0.001 0.000 0.216 343 G HA3 -0.168 3.791 3.960 -0.001 0.000 0.216 343 G C 2.064 176.678 174.900 -0.476 0.000 1.162 343 G CA 1.497 46.365 45.100 -0.387 0.000 0.777 343 G HN 0.482 nan 8.290 nan 0.000 0.539 344 S N 0.232 115.538 115.700 -0.656 0.000 2.370 344 S HA -0.111 4.358 4.470 -0.001 0.000 0.226 344 S C 2.404 176.841 174.600 -0.272 0.000 1.033 344 S CA 1.358 59.225 58.200 -0.555 0.000 1.011 344 S CB -0.274 62.524 63.200 -0.669 0.000 0.852 344 S HN 0.373 nan 8.310 nan 0.000 0.457 345 I N 0.735 121.174 120.570 -0.219 0.000 2.163 345 I HA -0.109 4.060 4.170 -0.001 0.000 0.240 345 I C 2.347 178.323 176.117 -0.235 0.000 1.081 345 I CA 0.881 62.087 61.300 -0.158 0.000 1.353 345 I CB -0.438 37.499 38.000 -0.105 0.000 1.054 345 I HN 0.304 nan 8.210 nan 0.000 0.407 346 L N 1.371 122.402 121.223 -0.320 0.000 2.012 346 L HA -0.204 4.135 4.340 -0.001 0.000 0.210 346 L C 2.496 178.903 176.870 -0.772 0.000 1.073 346 L CA 2.271 56.779 54.840 -0.555 0.000 0.748 346 L CB -0.715 40.969 42.059 -0.625 0.000 0.891 346 L HN 0.222 nan 8.230 nan 0.000 0.431 347 A N -1.457 120.988 122.820 -0.625 0.000 2.067 347 A HA -0.133 4.186 4.320 -0.001 0.000 0.219 347 A C 2.324 179.912 177.584 0.007 0.000 1.158 347 A CA 1.506 53.327 52.037 -0.359 0.000 0.661 347 A CB -0.826 18.134 19.000 -0.067 0.000 0.801 347 A HN 0.656 nan 8.150 nan 0.000 0.452 348 S N -0.972 114.691 115.700 -0.062 0.000 2.575 348 S HA 0.322 4.792 4.470 -0.001 0.000 0.215 348 S C 0.424 175.035 174.600 0.019 0.000 0.966 348 S CA -0.430 57.788 58.200 0.029 0.000 0.911 348 S CB -0.466 62.739 63.200 0.008 0.000 0.780 348 S HN 0.342 nan 8.310 nan 0.000 0.514 349 L N 3.103 124.305 121.223 -0.036 0.000 2.367 349 L HA 0.229 4.568 4.340 -0.001 0.000 0.275 349 L C 1.894 178.792 176.870 0.046 0.000 1.129 349 L CA -0.167 54.659 54.840 -0.023 0.000 0.839 349 L CB 0.943 42.947 42.059 -0.091 0.000 1.133 349 L HN 0.409 nan 8.230 nan 0.000 0.453 350 S N 0.273 115.990 115.700 0.029 0.000 2.383 350 S HA -0.207 4.262 4.470 -0.001 0.000 0.229 350 S C 1.716 176.332 174.600 0.027 0.000 1.030 350 S CA 1.548 59.771 58.200 0.039 0.000 1.002 350 S CB -0.665 62.547 63.200 0.020 0.000 0.829 350 S HN 0.859 nan 8.310 nan 0.000 0.467 351 T N -2.099 112.459 114.554 0.006 0.000 3.051 351 T HA 0.059 4.408 4.350 -0.001 0.000 0.269 351 T C 1.207 175.903 174.700 -0.007 0.000 1.127 351 T CA 0.723 62.818 62.100 -0.009 0.000 1.107 351 T CB -0.625 68.225 68.868 -0.030 0.000 0.898 351 T HN 0.445 nan 8.240 nan 0.000 0.517 352 F N 1.390 121.227 119.950 -0.188 0.000 2.746 352 F HA 0.306 4.834 4.527 0.002 0.000 0.297 352 F C 2.122 177.721 175.800 -0.335 0.000 1.113 352 F CA -0.242 57.564 58.000 -0.322 0.000 1.367 352 F CB -0.025 38.715 39.000 -0.434 0.000 1.111 352 F HN -0.069 nan 8.300 nan 0.000 0.590 353 Q N 0.277 120.001 119.800 -0.127 0.000 2.226 353 Q HA -0.158 4.181 4.340 -0.001 0.000 0.204 353 Q C 1.684 177.678 176.000 -0.010 0.000 0.975 353 Q CA 1.060 56.868 55.803 0.008 0.000 0.866 353 Q CB -0.428 28.400 28.738 0.150 0.000 0.915 353 Q HN 0.480 nan 8.270 nan 0.000 0.440 354 Q N -0.742 118.986 119.800 -0.120 0.000 2.398 354 Q HA 0.145 4.484 4.340 -0.001 0.000 0.204 354 Q C 1.862 177.760 176.000 -0.170 0.000 0.932 354 Q CA 0.414 56.171 55.803 -0.077 0.000 0.916 354 Q CB -0.005 28.704 28.738 -0.049 0.000 1.024 354 Q HN 0.461 nan 8.270 nan 0.000 0.504 355 M N -1.213 118.107 119.600 -0.467 0.000 2.419 355 M HA -0.042 4.437 4.480 -0.001 0.000 0.264 355 M C 0.007 176.059 176.300 -0.415 0.000 1.082 355 M CA 0.347 55.328 55.300 -0.532 0.000 1.119 355 M CB -0.086 32.016 32.600 -0.830 0.000 1.398 355 M HN 0.082 nan 8.290 nan 0.000 0.453 356 W N 1.752 122.775 121.300 -0.461 0.000 2.314 356 W HA 0.047 4.705 4.660 -0.004 0.000 0.339 356 W C -0.080 176.470 176.519 0.051 0.000 1.293 356 W CA -0.481 56.788 57.345 -0.127 0.000 1.288 356 W CB -0.012 29.398 29.460 -0.083 0.000 1.186 356 W HN 0.031 nan 8.180 nan 0.000 0.566 357 I N 3.994 124.845 120.570 0.469 0.000 2.396 357 I HA 0.077 4.246 4.170 -0.001 0.000 0.289 357 I C 0.945 177.317 176.117 0.425 0.000 1.056 357 I CA -0.376 61.147 61.300 0.372 0.000 1.365 357 I CB 0.166 38.408 38.000 0.403 0.000 1.407 357 I HN 0.358 nan 8.210 nan 0.000 0.509 358 T N 1.889 116.594 114.554 0.251 0.000 2.918 358 T HA 0.208 4.558 4.350 -0.001 0.000 0.283 358 T C 0.949 175.681 174.700 0.054 0.000 1.001 358 T CA -0.845 61.370 62.100 0.192 0.000 1.041 358 T CB 1.941 70.865 68.868 0.094 0.000 1.028 358 T HN 0.687 nan 8.240 nan 0.000 0.511 359 K N 0.472 120.925 120.400 0.088 0.000 2.103 359 K HA -0.232 4.087 4.320 -0.001 0.000 0.207 359 K C 2.277 178.797 176.600 -0.134 0.000 1.048 359 K CA 1.609 57.806 56.287 -0.151 0.000 0.930 359 K CB -0.171 32.394 32.500 0.108 0.000 0.716 359 K HN 0.815 nan 8.250 nan 0.000 0.444 360 Q N 0.666 120.438 119.800 -0.048 0.000 2.050 360 Q HA -0.211 4.128 4.340 -0.001 0.000 0.202 360 Q C 1.616 177.575 176.000 -0.068 0.000 0.980 360 Q CA 1.810 57.586 55.803 -0.044 0.000 0.840 360 Q CB 0.022 28.748 28.738 -0.019 0.000 0.898 360 Q HN 0.428 nan 8.270 nan 0.000 0.424 361 E N -0.384 119.783 120.200 -0.055 0.000 2.038 361 E HA -0.250 4.099 4.350 -0.001 0.000 0.195 361 E C 1.834 178.369 176.600 -0.109 0.000 1.000 361 E CA 1.561 57.930 56.400 -0.052 0.000 0.803 361 E CB -0.386 29.316 29.700 0.003 0.000 0.750 361 E HN 0.448 nan 8.360 nan 0.000 0.448 362 Y N 2.307 122.398 120.300 -0.347 0.000 2.097 362 Y HA -0.284 4.265 4.550 -0.001 0.000 0.282 362 Y C 1.849 177.574 175.900 -0.292 0.000 1.152 362 Y CA 2.009 59.843 58.100 -0.443 0.000 1.136 362 Y CB -0.238 37.572 38.460 -1.084 0.000 0.975 362 Y HN -0.027 nan 8.280 nan 0.000 0.498 363 D N 0.187 120.461 120.400 -0.209 0.000 2.203 363 D HA -0.200 4.439 4.640 -0.001 0.000 0.199 363 D C 1.920 178.094 176.300 -0.209 0.000 0.997 363 D CA 1.868 55.758 54.000 -0.182 0.000 0.863 363 D CB -0.127 40.630 40.800 -0.073 0.000 0.928 363 D HN 0.652 nan 8.370 nan 0.000 0.458 364 E N -0.025 120.066 120.200 -0.183 0.000 2.030 364 E HA 0.056 4.405 4.350 -0.001 0.000 0.189 364 E C 2.092 178.587 176.600 -0.175 0.000 0.974 364 E CA 0.708 57.022 56.400 -0.143 0.000 0.807 364 E CB -0.015 29.629 29.700 -0.094 0.000 0.771 364 E HN 0.170 nan 8.360 nan 0.000 0.451 365 A N 1.161 123.862 122.820 -0.198 0.000 1.832 365 A HA 0.294 4.614 4.320 -0.001 0.000 0.214 365 A C 1.251 178.678 177.584 -0.261 0.000 1.204 365 A CA 1.592 53.520 52.037 -0.180 0.000 0.606 365 A CB -0.489 18.437 19.000 -0.123 0.000 0.849 365 A HN 0.382 nan 8.150 nan 0.000 0.445 366 G N -2.916 105.607 108.800 -0.462 0.000 2.353 366 G HA2 0.113 4.072 3.960 -0.001 0.000 0.615 366 G HA3 0.113 4.072 3.960 -0.001 0.000 0.615 366 G C -2.265 172.438 174.900 -0.329 0.000 1.280 366 G CA -0.147 44.616 45.100 -0.562 0.000 1.000 366 G HN 0.115 nan 8.290 nan 0.000 0.516 367 P HA -0.034 nan 4.420 nan 0.000 0.216 367 P C 1.907 179.206 177.300 -0.001 0.000 1.150 367 P CA 2.026 65.247 63.100 0.201 0.000 0.837 367 P CB -0.177 31.637 31.700 0.190 0.000 0.786 368 S N 0.119 115.795 115.700 -0.039 0.000 2.428 368 S HA -0.201 4.268 4.470 -0.001 0.000 0.240 368 S C 1.840 176.361 174.600 -0.132 0.000 1.036 368 S CA 0.957 59.120 58.200 -0.062 0.000 1.009 368 S CB -1.322 61.917 63.200 0.065 0.000 0.803 368 S HN 0.194 nan 8.310 nan 0.000 0.486 369 I N 0.898 121.427 120.570 -0.069 0.000 2.399 369 I HA -0.170 3.999 4.170 -0.001 0.000 0.254 369 I C 2.125 178.216 176.117 -0.043 0.000 1.146 369 I CA 0.921 62.205 61.300 -0.027 0.000 1.412 369 I CB -0.108 37.896 38.000 0.007 0.000 1.076 369 I HN 0.172 nan 8.210 nan 0.000 0.432 370 V N 1.304 121.136 119.914 -0.137 0.000 2.469 370 V HA -0.312 3.807 4.120 -0.001 0.000 0.251 370 V C 2.342 178.341 176.094 -0.157 0.000 1.064 370 V CA 2.154 64.359 62.300 -0.160 0.000 1.066 370 V CB -0.799 30.908 31.823 -0.192 0.000 0.667 370 V HN 0.524 nan 8.190 nan 0.000 0.461 371 H N 0.097 119.192 119.070 0.043 0.000 2.363 371 H HA -0.042 4.513 4.556 -0.002 0.000 0.301 371 H C 2.497 177.849 175.328 0.040 0.000 1.074 371 H CA 1.685 57.754 56.048 0.036 0.000 1.354 371 H CB -0.379 29.403 29.762 0.034 0.000 1.397 371 H HN 0.418 nan 8.280 nan 0.000 0.516 372 R N 0.945 121.526 120.500 0.136 0.000 2.097 372 R HA -0.117 4.223 4.340 -0.001 0.000 0.236 372 R C 2.265 178.621 176.300 0.094 0.000 1.135 372 R CA 1.717 57.874 56.100 0.095 0.000 0.934 372 R CB -0.009 30.331 30.300 0.067 0.000 0.846 372 R HN 0.316 nan 8.270 nan 0.000 0.431 373 K N -1.047 119.404 120.400 0.086 0.000 2.314 373 K HA 0.101 4.420 4.320 -0.001 0.000 0.198 373 K C 0.779 177.469 176.600 0.150 0.000 1.045 373 K CA 0.244 56.606 56.287 0.125 0.000 0.988 373 K CB 0.484 33.066 32.500 0.136 0.000 0.783 373 K HN 0.140 nan 8.250 nan 0.000 0.484 374 C N 0.000 119.304 119.300 0.007 0.000 2.653 374 C HA 0.000 4.459 4.460 -0.001 0.000 0.325 374 C CA 0.000 58.930 59.018 -0.147 0.000 1.963 374 C CB 0.000 27.459 27.740 -0.469 0.000 2.134 374 C HN 0.000 nan 8.230 nan 0.000 0.568