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 3euf_1_B DATA FIRST_RESID 16 DATA SEQUENCE DCPVRLLNPN IAKMKEDILY HFNLTTSRHN FPALFGDVKF VCVGGSPSRM DATA SEQUENCE KAFIRCVGAE LGLDCPGRDY PNICAGTDRY AMYKVGPVLS VSHGMGIPSI DATA SEQUENCE SIMLHELIKL LYYARCSNVT IIRIGTSGGI GLEPGTVVIT EQAVDTCFKA DATA SEQUENCE EFEQIVLGKR VIRKTDLNKK LVQELLLCSA ELSEFTTVVG NTMCTLDFYE DATA SEQUENCE GQGRLDGALC SYTEKDKQAY LEAAYAAGVR NIEMESSVFA AMCSACGLQA DATA SEQUENCE AVVCVTLLNR LEGDQISSPR NVLSEYQQRP QRLVSYFIKK KLS 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 16 D HA 0.000 nan 4.640 nan 0.000 0.175 16 D C 0.000 176.297 176.300 -0.005 0.000 2.045 16 D CA 0.000 53.997 54.000 -0.005 0.000 0.868 16 D CB 0.000 40.798 40.800 -0.004 0.000 0.688 17 C N 4.574 123.868 119.300 -0.010 0.000 2.239 17 C HA 0.685 5.145 4.460 0.000 0.000 0.323 17 C C -2.366 172.620 174.990 -0.007 0.000 1.205 17 C CA -1.814 57.198 59.018 -0.009 0.000 1.584 17 C CB -0.615 27.116 27.740 -0.015 0.000 2.201 17 C HN 0.323 nan 8.230 nan 0.000 0.475 18 P HA 0.197 nan 4.420 nan 0.000 0.277 18 P C -0.495 176.819 177.300 0.023 0.000 1.240 18 P CA -0.149 62.960 63.100 0.015 0.000 0.798 18 P CB 0.485 32.202 31.700 0.028 0.000 0.979 19 V N 2.832 122.767 119.914 0.035 0.000 2.673 19 V HA 0.051 4.171 4.120 0.000 0.000 0.303 19 V C 1.149 177.302 176.094 0.098 0.000 1.046 19 V CA 0.436 62.761 62.300 0.043 0.000 1.126 19 V CB -0.538 31.313 31.823 0.046 0.000 0.934 19 V HN 0.634 nan 8.190 nan 0.000 0.487 20 R N 5.134 125.646 120.500 0.020 0.000 2.803 20 R HA 0.809 5.149 4.340 0.000 0.000 0.276 20 R C -1.527 174.684 176.300 -0.150 0.000 0.978 20 R CA -0.963 55.124 56.100 -0.020 0.000 0.939 20 R CB 1.496 31.779 30.300 -0.028 0.000 1.179 20 R HN 0.538 nan 8.270 nan 0.000 0.472 21 L N 2.647 123.695 121.223 -0.291 0.000 2.334 21 L HA 0.437 4.777 4.340 0.000 0.000 0.272 21 L C -0.008 176.743 176.870 -0.199 0.000 1.020 21 L CA -1.116 53.531 54.840 -0.321 0.000 0.812 21 L CB 1.854 43.584 42.059 -0.548 0.000 1.264 21 L HN 0.567 nan 8.230 nan 0.000 0.439 22 L N 2.915 124.051 121.223 -0.146 0.000 2.956 22 L HA 0.353 4.694 4.340 0.000 0.000 0.232 22 L C -0.457 176.366 176.870 -0.079 0.000 1.291 22 L CA 0.014 54.797 54.840 -0.095 0.000 1.122 22 L CB -0.229 41.790 42.059 -0.068 0.000 1.461 22 L HN 0.514 nan 8.230 nan 0.000 0.470 23 N N 0.934 119.573 118.700 -0.102 0.000 2.699 23 N HA 0.222 4.962 4.740 0.000 0.000 0.271 23 N C -1.931 173.534 175.510 -0.075 0.000 1.216 23 N CA -1.080 51.924 53.050 -0.077 0.000 0.844 23 N CB 1.942 40.385 38.487 -0.075 0.000 1.462 23 N HN -0.146 nan 8.380 nan 0.000 0.555 24 P HA -0.050 nan 4.420 nan 0.000 0.220 24 P C 0.473 177.765 177.300 -0.013 0.000 1.148 24 P CA 0.832 63.916 63.100 -0.027 0.000 0.803 24 P CB 0.498 32.188 31.700 -0.017 0.000 0.782 25 N N -0.098 118.594 118.700 -0.013 0.000 2.453 25 N HA -0.056 4.684 4.740 0.000 0.000 0.183 25 N C 1.674 177.194 175.510 0.016 0.000 1.041 25 N CA 0.683 53.734 53.050 0.001 0.000 0.900 25 N CB -0.196 38.290 38.487 -0.002 0.000 0.961 25 N HN 0.183 nan 8.380 nan 0.000 0.443 26 I N 1.424 121.999 120.570 0.009 0.000 2.252 26 I HA -0.120 4.050 4.170 0.000 0.000 0.245 26 I C 2.370 178.550 176.117 0.105 0.000 1.102 26 I CA 0.498 61.829 61.300 0.053 0.000 1.385 26 I CB -1.325 36.665 38.000 -0.017 0.000 1.064 26 I HN -0.003 nan 8.210 nan 0.000 0.414 27 A N 0.960 123.830 122.820 0.083 0.000 2.019 27 A HA -0.193 4.127 4.320 0.000 0.000 0.219 27 A C 2.158 179.784 177.584 0.071 0.000 1.164 27 A CA 1.349 53.447 52.037 0.100 0.000 0.644 27 A CB -0.470 18.578 19.000 0.081 0.000 0.805 27 A HN 0.440 nan 8.150 nan 0.000 0.449 28 K N -0.892 119.538 120.400 0.050 0.000 2.426 28 K HA 0.202 4.522 4.320 0.000 0.000 0.193 28 K C 0.092 176.712 176.600 0.034 0.000 1.028 28 K CA 0.078 56.387 56.287 0.036 0.000 1.047 28 K CB 0.020 32.535 32.500 0.024 0.000 0.821 28 K HN 0.494 nan 8.250 nan 0.000 0.513 29 M N 1.026 120.653 119.600 0.045 0.000 2.211 29 M HA 0.124 4.604 4.480 0.000 0.000 0.356 29 M C 0.863 177.177 176.300 0.024 0.000 1.216 29 M CA 0.065 55.387 55.300 0.037 0.000 1.134 29 M CB 1.107 33.738 32.600 0.051 0.000 1.564 29 M HN -0.103 nan 8.290 nan 0.000 0.463 30 K N 0.954 121.361 120.400 0.011 0.000 2.044 30 K HA 0.020 4.340 4.320 0.000 0.000 0.204 30 K C 0.185 176.771 176.600 -0.022 0.000 1.049 30 K CA 0.980 57.267 56.287 -0.000 0.000 0.945 30 K CB 0.356 32.857 32.500 0.003 0.000 0.724 30 K HN 0.573 nan 8.250 nan 0.000 0.440 31 E N 0.226 120.413 120.200 -0.022 0.000 2.429 31 E HA 0.230 4.580 4.350 0.000 0.000 0.276 31 E C -1.568 175.008 176.600 -0.039 0.000 0.953 31 E CA -0.625 55.744 56.400 -0.051 0.000 0.787 31 E CB 2.056 31.744 29.700 -0.021 0.000 1.307 31 E HN -0.086 nan 8.360 nan 0.000 0.458 32 D N 0.829 121.183 120.400 -0.076 0.000 2.896 32 D HA 0.439 5.079 4.640 0.000 0.000 0.241 32 D C -1.080 175.257 176.300 0.062 0.000 1.188 32 D CA -0.488 53.513 54.000 0.002 0.000 0.879 32 D CB 1.139 41.957 40.800 0.030 0.000 1.553 32 D HN 0.311 nan 8.370 nan 0.000 0.515 33 I N 3.717 124.355 120.570 0.113 0.000 2.321 33 I HA 0.249 4.420 4.170 0.000 0.000 0.291 33 I C 0.117 176.345 176.117 0.184 0.000 0.998 33 I CA -0.741 60.655 61.300 0.160 0.000 1.227 33 I CB 1.419 39.512 38.000 0.155 0.000 1.368 33 I HN 0.242 nan 8.210 nan 0.000 0.466 34 L N 7.128 128.483 121.223 0.220 0.000 2.387 34 L HA 0.118 4.458 4.340 0.000 0.000 0.267 34 L C 0.957 177.903 176.870 0.127 0.000 1.197 34 L CA -0.233 54.709 54.840 0.170 0.000 1.070 34 L CB -0.346 41.868 42.059 0.259 0.000 1.349 34 L HN 0.680 nan 8.230 nan 0.000 0.422 35 Y N 1.897 122.188 120.300 -0.015 0.000 2.151 35 Y HA -0.317 4.233 4.550 0.000 0.000 0.284 35 Y C 2.013 177.797 175.900 -0.192 0.000 1.166 35 Y CA 2.051 60.070 58.100 -0.135 0.000 1.163 35 Y CB 0.011 38.304 38.460 -0.278 0.000 0.974 35 Y HN 0.580 nan 8.280 nan 0.000 0.511 36 H N -2.277 116.879 119.070 0.144 0.000 2.548 36 H HA 0.048 4.604 4.556 0.000 0.000 0.265 36 H C 0.831 176.346 175.328 0.312 0.000 0.969 36 H CA 0.727 56.890 56.048 0.191 0.000 1.155 36 H CB -0.072 29.881 29.762 0.318 0.000 1.394 36 H HN 0.273 nan 8.280 nan 0.000 0.570 37 F N -0.212 119.868 119.950 0.217 0.000 2.721 37 F HA 0.153 4.680 4.527 0.000 0.000 0.301 37 F C 0.948 176.763 175.800 0.024 0.000 1.096 37 F CA -0.304 57.770 58.000 0.123 0.000 1.308 37 F CB -0.384 38.673 39.000 0.095 0.000 1.086 37 F HN 0.043 nan 8.300 nan 0.000 0.587 38 N N 1.197 119.973 118.700 0.126 0.000 2.727 38 N HA -0.230 4.510 4.740 0.000 0.000 0.249 38 N C -1.104 174.481 175.510 0.125 0.000 1.048 38 N CA 0.391 53.460 53.050 0.032 0.000 0.714 38 N CB -1.336 37.149 38.487 -0.003 0.000 0.959 38 N HN 0.280 nan 8.380 nan 0.000 0.544 39 L N -0.528 120.814 121.223 0.199 0.000 2.370 39 L HA 0.704 5.044 4.340 0.000 0.000 0.266 39 L C 0.583 177.715 176.870 0.436 0.000 1.002 39 L CA -0.550 54.422 54.840 0.221 0.000 0.818 39 L CB 2.212 44.345 42.059 0.123 0.000 1.325 39 L HN 0.296 nan 8.230 nan 0.000 0.418 40 T N -3.683 111.261 114.554 0.649 0.000 2.896 40 T HA 0.273 4.623 4.350 0.000 0.000 0.297 40 T C 0.671 175.716 174.700 0.576 0.000 1.108 40 T CA 0.008 62.385 62.100 0.463 0.000 1.004 40 T CB 1.768 70.778 68.868 0.237 0.000 1.159 40 T HN 0.696 nan 8.240 nan 0.000 0.499 41 T N -0.956 113.768 114.554 0.283 0.000 3.085 41 T HA 0.001 4.351 4.350 0.000 0.000 0.263 41 T C 1.924 176.702 174.700 0.129 0.000 1.127 41 T CA 1.097 63.295 62.100 0.164 0.000 1.103 41 T CB -0.603 68.059 68.868 -0.344 0.000 0.921 41 T HN 0.769 nan 8.240 nan 0.000 0.510 42 S N 1.499 117.251 115.700 0.087 0.000 2.439 42 S HA 0.139 4.609 4.470 0.000 0.000 0.224 42 S C 2.068 176.667 174.600 -0.002 0.000 1.029 42 S CA -0.398 57.820 58.200 0.030 0.000 0.946 42 S CB -0.244 62.962 63.200 0.011 0.000 0.797 42 S HN 0.477 nan 8.310 nan 0.000 0.504 43 R N 0.358 120.829 120.500 -0.047 0.000 2.290 43 R HA 0.277 4.617 4.340 0.000 0.000 0.197 43 R C -0.390 175.628 176.300 -0.471 0.000 0.913 43 R CA 0.317 56.254 56.100 -0.272 0.000 1.040 43 R CB 0.097 30.169 30.300 -0.381 0.000 0.992 43 R HN 0.556 nan 8.270 nan 0.000 0.500 44 H N -0.367 118.759 119.070 0.094 0.000 2.689 44 H HA 0.167 4.723 4.556 0.000 0.000 0.346 44 H C -0.709 174.659 175.328 0.066 0.000 1.037 44 H CA -0.865 55.175 56.048 -0.012 0.000 1.234 44 H CB 1.292 30.935 29.762 -0.198 0.000 1.572 44 H HN -0.178 nan 8.280 nan 0.000 0.524 45 N N 3.699 122.456 118.700 0.094 0.000 2.549 45 N HA -0.016 4.724 4.740 0.000 0.000 0.267 45 N C 0.058 175.637 175.510 0.116 0.000 1.182 45 N CA 0.124 53.242 53.050 0.113 0.000 1.019 45 N CB -0.203 38.303 38.487 0.032 0.000 1.380 45 N HN 0.490 nan 8.380 nan 0.000 0.505 46 F N 3.439 123.478 119.950 0.147 0.000 2.134 46 F HA 0.017 4.545 4.527 0.000 0.000 0.299 46 F C -0.475 175.437 175.800 0.187 0.000 1.097 46 F CA 0.871 59.028 58.000 0.261 0.000 1.264 46 F CB -1.153 38.052 39.000 0.341 0.000 1.001 46 F HN 0.432 nan 8.300 nan 0.000 0.479 47 P HA -0.213 nan 4.420 nan 0.000 0.215 47 P C 1.507 178.856 177.300 0.083 0.000 1.157 47 P CA 2.377 65.577 63.100 0.166 0.000 0.874 47 P CB -0.192 31.575 31.700 0.112 0.000 0.790 48 A N -1.037 121.802 122.820 0.033 0.000 1.898 48 A HA -0.141 4.179 4.320 0.000 0.000 0.216 48 A C 2.228 179.741 177.584 -0.118 0.000 1.181 48 A CA 1.402 53.420 52.037 -0.030 0.000 0.620 48 A CB -1.600 17.378 19.000 -0.036 0.000 0.819 48 A HN 0.103 nan 8.150 nan 0.000 0.442 49 L N -2.643 118.433 121.223 -0.245 0.000 2.072 49 L HA -0.039 4.301 4.340 0.000 0.000 0.205 49 L C 1.646 178.112 176.870 -0.674 0.000 1.079 49 L CA 1.149 55.621 54.840 -0.614 0.000 0.752 49 L CB -0.193 41.226 42.059 -1.066 0.000 0.906 49 L HN 0.432 nan 8.230 nan 0.000 0.436 50 F N -1.797 118.171 119.950 0.029 0.000 2.746 50 F HA 0.290 4.817 4.527 0.000 0.000 0.320 50 F C 2.054 177.895 175.800 0.067 0.000 1.097 50 F CA -0.015 58.017 58.000 0.052 0.000 1.195 50 F CB -0.631 38.420 39.000 0.085 0.000 1.056 50 F HN -0.139 nan 8.300 nan 0.000 0.562 51 G N 0.709 109.614 108.800 0.174 0.000 2.462 51 G HA2 -0.277 3.683 3.960 0.000 0.000 0.220 51 G HA3 -0.277 3.683 3.960 0.000 0.000 0.220 51 G C 1.337 176.296 174.900 0.099 0.000 1.121 51 G CA 1.423 46.600 45.100 0.130 0.000 0.758 51 G HN 0.430 nan 8.290 nan 0.000 0.559 52 D N 0.268 120.723 120.400 0.093 0.000 2.349 52 D HA 0.004 4.644 4.640 0.000 0.000 0.224 52 D C 0.844 177.202 176.300 0.096 0.000 1.029 52 D CA -0.250 53.797 54.000 0.079 0.000 0.879 52 D CB -0.425 40.415 40.800 0.067 0.000 0.906 52 D HN 0.113 nan 8.370 nan 0.000 0.528 53 V N 1.472 121.462 119.914 0.127 0.000 2.540 53 V HA -0.009 4.111 4.120 0.000 0.000 0.297 53 V C 1.234 177.355 176.094 0.047 0.000 1.024 53 V CA 0.391 62.768 62.300 0.127 0.000 1.105 53 V CB 1.154 33.073 31.823 0.159 0.000 0.938 53 V HN 0.085 nan 8.190 nan 0.000 0.482 54 K N 3.795 124.206 120.400 0.019 0.000 2.474 54 K HA 0.315 4.635 4.320 0.000 0.000 0.204 54 K C -0.383 175.875 176.600 -0.570 0.000 1.220 54 K CA 0.442 56.579 56.287 -0.251 0.000 0.966 54 K CB 0.789 33.109 32.500 -0.300 0.000 1.049 54 K HN 0.514 nan 8.250 nan 0.000 0.554 55 F N 0.388 120.403 119.950 0.109 0.000 2.556 55 F HA 0.409 4.936 4.527 0.000 0.000 0.314 55 F C -0.305 175.575 175.800 0.135 0.000 1.106 55 F CA -1.169 56.914 58.000 0.138 0.000 0.911 55 F CB 2.077 41.180 39.000 0.173 0.000 1.190 55 F HN -0.463 nan 8.300 nan 0.000 0.448 56 V N 2.287 122.367 119.914 0.277 0.000 2.531 56 V HA 0.380 4.500 4.120 0.000 0.000 0.301 56 V C -0.955 175.229 176.094 0.151 0.000 1.034 56 V CA -0.852 61.560 62.300 0.186 0.000 0.865 56 V CB 1.857 33.748 31.823 0.113 0.000 0.995 56 V HN 0.956 nan 8.190 nan 0.000 0.424 57 C N 6.869 126.206 119.300 0.061 0.000 2.351 57 C HA 0.877 5.338 4.460 0.000 0.000 0.326 57 C C -0.081 174.812 174.990 -0.161 0.000 1.272 57 C CA -0.274 58.641 59.018 -0.171 0.000 1.650 57 C CB 0.353 27.664 27.740 -0.715 0.000 2.257 57 C HN 0.914 nan 8.230 nan 0.000 0.505 58 V N 4.566 124.398 119.914 -0.136 0.000 2.769 58 V HA 1.085 5.205 4.120 0.000 0.000 0.312 58 V C -0.087 175.900 176.094 -0.179 0.000 1.061 58 V CA 0.350 62.608 62.300 -0.070 0.000 0.931 58 V CB 1.348 33.237 31.823 0.110 0.000 1.010 58 V HN 1.344 nan 8.190 nan 0.000 0.433 59 G N 1.471 110.064 108.800 -0.346 0.000 2.608 59 G HA2 0.573 4.533 3.960 0.000 0.000 0.291 59 G HA3 0.573 4.533 3.960 0.000 0.000 0.291 59 G C 0.332 174.659 174.900 -0.956 0.000 1.425 59 G CA -0.059 44.703 45.100 -0.563 0.000 0.787 59 G HN 1.231 nan 8.290 nan 0.000 0.484 60 G N -0.546 107.840 108.800 -0.689 0.000 2.394 60 G HA2 0.225 4.185 3.960 0.000 0.000 0.215 60 G HA3 0.225 4.185 3.960 0.000 0.000 0.215 60 G C 1.022 175.808 174.900 -0.191 0.000 1.165 60 G CA 1.544 46.375 45.100 -0.449 0.000 0.784 60 G HN 1.175 nan 8.290 nan 0.000 0.535 61 S N 0.823 116.443 115.700 -0.132 0.000 2.475 61 S HA 0.456 4.926 4.470 0.000 0.000 0.281 61 S C -1.243 173.352 174.600 -0.007 0.000 1.198 61 S CA -1.456 56.715 58.200 -0.048 0.000 1.063 61 S CB 1.879 65.056 63.200 -0.039 0.000 0.972 61 S HN -0.064 nan 8.310 nan 0.000 0.486 62 P HA -0.112 nan 4.420 nan 0.000 0.217 62 P C 1.654 179.018 177.300 0.105 0.000 1.150 62 P CA 1.260 64.430 63.100 0.117 0.000 0.832 62 P CB -0.107 31.670 31.700 0.129 0.000 0.787 63 S N -0.340 115.390 115.700 0.051 0.000 2.402 63 S HA -0.159 4.311 4.470 0.000 0.000 0.229 63 S C 2.190 176.787 174.600 -0.005 0.000 1.021 63 S CA 0.934 59.145 58.200 0.018 0.000 0.974 63 S CB -0.822 62.384 63.200 0.011 0.000 0.800 63 S HN -0.070 nan 8.310 nan 0.000 0.484 64 R N 1.134 121.634 120.500 -0.001 0.000 2.092 64 R HA 0.154 4.494 4.340 0.000 0.000 0.231 64 R C 2.099 178.414 176.300 0.025 0.000 1.119 64 R CA 1.688 57.788 56.100 -0.001 0.000 0.970 64 R CB -0.737 29.550 30.300 -0.022 0.000 0.864 64 R HN 0.367 nan 8.270 nan 0.000 0.440 65 M N 0.432 120.053 119.600 0.035 0.000 2.254 65 M HA 0.006 4.486 4.480 0.000 0.000 0.265 65 M C 1.987 178.305 176.300 0.029 0.000 1.066 65 M CA 1.410 56.766 55.300 0.093 0.000 1.123 65 M CB -0.838 31.837 32.600 0.126 0.000 1.388 65 M HN 0.162 nan 8.290 nan 0.000 0.425 66 K N 0.314 120.616 120.400 -0.163 0.000 2.057 66 K HA -0.051 4.269 4.320 0.000 0.000 0.206 66 K C 1.990 178.385 176.600 -0.342 0.000 1.050 66 K CA 1.377 57.305 56.287 -0.598 0.000 0.935 66 K CB 0.016 32.169 32.500 -0.579 0.000 0.715 66 K HN 0.225 nan 8.250 nan 0.000 0.439 67 A N 0.793 123.519 122.820 -0.156 0.000 1.940 67 A HA -0.195 4.125 4.320 0.000 0.000 0.219 67 A C 1.973 179.497 177.584 -0.101 0.000 1.176 67 A CA 1.428 53.402 52.037 -0.105 0.000 0.631 67 A CB -0.800 18.178 19.000 -0.036 0.000 0.814 67 A HN 0.518 nan 8.150 nan 0.000 0.446 68 F N 0.040 119.898 119.950 -0.153 0.000 2.102 68 F HA -0.157 4.370 4.527 0.000 0.000 0.298 68 F C 1.851 177.547 175.800 -0.175 0.000 1.105 68 F CA 1.799 59.728 58.000 -0.119 0.000 1.239 68 F CB -0.290 38.666 39.000 -0.073 0.000 0.991 68 F HN 0.195 nan 8.300 nan 0.000 0.474 69 I N 0.799 121.194 120.570 -0.292 0.000 2.286 69 I HA -0.240 3.930 4.170 0.000 0.000 0.248 69 I C 2.453 178.127 176.117 -0.738 0.000 1.115 69 I CA 1.415 62.404 61.300 -0.518 0.000 1.392 69 I CB -0.498 37.220 38.000 -0.471 0.000 1.065 69 I HN 0.072 nan 8.210 nan 0.000 0.418 70 R N -0.804 119.298 120.500 -0.664 0.000 2.081 70 R HA -0.204 4.136 4.340 0.000 0.000 0.235 70 R C 2.504 178.661 176.300 -0.238 0.000 1.131 70 R CA 1.638 57.508 56.100 -0.385 0.000 0.960 70 R CB -1.295 28.904 30.300 -0.167 0.000 0.856 70 R HN 0.499 nan 8.270 nan 0.000 0.436 71 C N 0.234 119.360 119.300 -0.290 0.000 2.436 71 C HA -0.057 4.403 4.460 0.000 0.000 0.277 71 C C 2.637 177.448 174.990 -0.298 0.000 1.241 71 C CA 0.853 59.722 59.018 -0.247 0.000 1.721 71 C CB -0.845 26.759 27.740 -0.226 0.000 2.043 71 C HN 0.378 nan 8.230 nan 0.000 0.472 72 V N 1.319 120.919 119.914 -0.524 0.000 2.515 72 V HA 0.090 4.210 4.120 0.000 0.000 0.250 72 V C 2.433 178.388 176.094 -0.231 0.000 1.058 72 V CA 2.415 64.451 62.300 -0.440 0.000 1.064 72 V CB -0.922 30.503 31.823 -0.664 0.000 0.675 72 V HN 0.710 nan 8.190 nan 0.000 0.461 73 G N -0.571 108.114 108.800 -0.191 0.000 2.421 73 G HA2 -0.233 3.727 3.960 0.000 0.000 0.216 73 G HA3 -0.233 3.727 3.960 0.000 0.000 0.216 73 G C 1.773 176.670 174.900 -0.005 0.000 1.171 73 G CA 1.022 46.113 45.100 -0.015 0.000 0.775 73 G HN 0.695 nan 8.290 nan 0.000 0.543 74 A N 0.757 123.562 122.820 -0.026 0.000 1.877 74 A HA -0.037 4.283 4.320 0.000 0.000 0.216 74 A C 2.206 179.771 177.584 -0.032 0.000 1.186 74 A CA 1.937 53.964 52.037 -0.018 0.000 0.620 74 A CB -0.421 18.569 19.000 -0.018 0.000 0.822 74 A HN 0.300 nan 8.150 nan 0.000 0.443 75 E N -0.024 120.142 120.200 -0.056 0.000 2.130 75 E HA -0.188 4.162 4.350 0.000 0.000 0.196 75 E C 1.800 178.363 176.600 -0.062 0.000 0.998 75 E CA 1.193 57.559 56.400 -0.056 0.000 0.806 75 E CB -0.345 29.309 29.700 -0.078 0.000 0.738 75 E HN 0.687 nan 8.360 nan 0.000 0.459 76 L N -0.615 120.571 121.223 -0.062 0.000 2.558 76 L HA 0.118 4.458 4.340 0.000 0.000 0.225 76 L C 1.255 178.108 176.870 -0.029 0.000 1.128 76 L CA 0.395 55.203 54.840 -0.053 0.000 0.868 76 L CB -0.097 41.934 42.059 -0.047 0.000 1.006 76 L HN 0.193 nan 8.230 nan 0.000 0.454 77 G N 0.754 109.542 108.800 -0.020 0.000 2.176 77 G HA2 -0.278 3.682 3.960 0.000 0.000 0.252 77 G HA3 -0.278 3.682 3.960 0.000 0.000 0.252 77 G C 0.486 175.385 174.900 -0.001 0.000 1.024 77 G CA 0.176 45.269 45.100 -0.010 0.000 0.755 77 G HN 0.360 nan 8.290 nan 0.000 0.507 78 L N -0.381 120.848 121.223 0.011 0.000 2.808 78 L HA 0.287 4.627 4.340 0.000 0.000 0.246 78 L C 0.932 177.823 176.870 0.034 0.000 1.153 78 L CA -0.338 54.517 54.840 0.024 0.000 0.956 78 L CB 0.389 42.474 42.059 0.044 0.000 1.270 78 L HN 0.237 nan 8.230 nan 0.000 0.528 79 D N 0.752 121.172 120.400 0.033 0.000 2.389 79 D HA 0.068 4.708 4.640 0.000 0.000 0.247 79 D C 0.005 176.294 176.300 -0.018 0.000 1.128 79 D CA -0.222 53.802 54.000 0.040 0.000 0.884 79 D CB 0.890 41.718 40.800 0.047 0.000 1.194 79 D HN 0.238 nan 8.370 nan 0.000 0.441 80 C N 3.786 123.042 119.300 -0.073 0.000 2.185 80 C HA 0.533 4.993 4.460 0.000 0.000 0.357 80 C C -2.363 172.579 174.990 -0.081 0.000 1.053 80 C CA -2.457 56.501 59.018 -0.101 0.000 1.552 80 C CB -0.655 26.977 27.740 -0.181 0.000 1.679 80 C HN 0.431 nan 8.230 nan 0.000 0.453 81 P HA 0.275 nan 4.420 nan 0.000 0.258 81 P C 1.228 178.507 177.300 -0.036 0.000 1.187 81 P CA 2.113 65.196 63.100 -0.028 0.000 0.767 81 P CB 0.077 31.767 31.700 -0.018 0.000 0.770 82 G N 2.548 111.327 108.800 -0.034 0.000 2.175 82 G HA2 -0.242 3.718 3.960 0.000 0.000 0.244 82 G HA3 -0.242 3.718 3.960 0.000 0.000 0.244 82 G C 0.273 175.143 174.900 -0.048 0.000 0.982 82 G CA -0.515 44.565 45.100 -0.033 0.000 0.641 82 G HN 0.568 nan 8.290 nan 0.000 0.527 83 R N 1.269 121.719 120.500 -0.083 0.000 2.393 83 R HA 0.391 4.731 4.340 0.000 0.000 0.310 83 R C -0.200 176.016 176.300 -0.139 0.000 0.968 83 R CA -0.353 55.678 56.100 -0.114 0.000 0.867 83 R CB 0.864 31.071 30.300 -0.155 0.000 1.124 83 R HN 0.439 nan 8.270 nan 0.000 0.450 84 D N 2.860 123.215 120.400 -0.074 0.000 2.488 84 D HA -0.144 4.496 4.640 0.000 0.000 0.238 84 D C -0.709 175.558 176.300 -0.055 0.000 1.138 84 D CA 0.514 54.505 54.000 -0.015 0.000 0.873 84 D CB 0.418 41.237 40.800 0.031 0.000 1.183 84 D HN 0.308 nan 8.370 nan 0.000 0.458 85 Y N 2.094 122.410 120.300 0.026 0.000 2.436 85 Y HA 0.222 4.772 4.550 0.000 0.000 0.343 85 Y C -1.424 174.602 175.900 0.210 0.000 1.008 85 Y CA -1.700 56.453 58.100 0.088 0.000 1.241 85 Y CB 0.767 39.243 38.460 0.027 0.000 1.153 85 Y HN 0.256 nan 8.280 nan 0.000 0.521 86 P HA -0.020 nan 4.420 nan 0.000 0.276 86 P C -0.546 176.896 177.300 0.237 0.000 1.230 86 P CA -0.377 62.855 63.100 0.220 0.000 0.776 86 P CB 0.804 32.568 31.700 0.107 0.000 0.888 87 N N 2.757 121.535 118.700 0.130 0.000 2.416 87 N HA 0.030 4.770 4.740 0.000 0.000 0.265 87 N C 1.093 176.522 175.510 -0.134 0.000 1.195 87 N CA 0.111 53.047 53.050 -0.190 0.000 0.943 87 N CB -0.332 38.080 38.487 -0.126 0.000 1.115 87 N HN 0.296 nan 8.380 nan 0.000 0.481 88 I N 1.724 122.181 120.570 -0.188 0.000 2.493 88 I HA -0.222 3.948 4.170 0.000 0.000 0.254 88 I C 1.325 177.383 176.117 -0.097 0.000 1.160 88 I CA 0.676 61.919 61.300 -0.096 0.000 1.445 88 I CB -0.001 37.974 38.000 -0.042 0.000 1.086 88 I HN 0.536 nan 8.210 nan 0.000 0.433 89 C N 1.680 120.905 119.300 -0.125 0.000 2.524 89 C HA 0.445 4.905 4.460 0.000 0.000 0.301 89 C C 1.538 176.523 174.990 -0.008 0.000 1.296 89 C CA -1.132 57.863 59.018 -0.039 0.000 1.683 89 C CB -2.147 25.593 27.740 0.000 0.000 1.764 89 C HN 0.407 nan 8.230 nan 0.000 0.597 90 A N 0.546 123.356 122.820 -0.017 0.000 2.587 90 A HA 0.393 4.713 4.320 0.000 0.000 0.235 90 A C 1.454 179.047 177.584 0.014 0.000 1.044 90 A CA 1.356 53.396 52.037 0.006 0.000 0.754 90 A CB -0.360 18.648 19.000 0.014 0.000 0.968 90 A HN 1.462 nan 8.150 nan 0.000 0.509 91 G N 0.403 109.211 108.800 0.013 0.000 2.259 91 G HA2 -0.067 3.893 3.960 0.000 0.000 0.217 91 G HA3 -0.067 3.893 3.960 0.000 0.000 0.217 91 G C 0.522 175.415 174.900 -0.011 0.000 1.001 91 G CA 0.819 45.921 45.100 0.005 0.000 0.627 91 G HN 1.875 nan 8.290 nan 0.000 0.501 92 T N 0.305 114.858 114.554 -0.001 0.000 2.906 92 T HA 0.542 4.892 4.350 0.000 0.000 0.295 92 T C -0.399 174.312 174.700 0.017 0.000 1.075 92 T CA 0.559 62.655 62.100 -0.006 0.000 1.005 92 T CB 1.769 70.631 68.868 -0.011 0.000 1.136 92 T HN 0.311 nan 8.240 nan 0.000 0.498 93 D N 1.500 121.907 120.400 0.011 0.000 2.501 93 D HA 0.192 4.832 4.640 0.000 0.000 0.224 93 D C 1.382 177.666 176.300 -0.027 0.000 1.202 93 D CA -0.390 53.615 54.000 0.008 0.000 0.829 93 D CB 0.214 41.020 40.800 0.009 0.000 1.023 93 D HN 0.212 nan 8.370 nan 0.000 0.499 94 R N -0.111 120.364 120.500 -0.043 0.000 2.075 94 R HA 0.062 4.402 4.340 0.000 0.000 0.232 94 R C -0.090 175.878 176.300 -0.553 0.000 1.126 94 R CA 1.029 56.978 56.100 -0.251 0.000 0.963 94 R CB -0.397 29.824 30.300 -0.132 0.000 0.858 94 R HN 0.303 nan 8.270 nan 0.000 0.435 95 Y N -1.968 118.438 120.300 0.176 0.000 2.597 95 Y HA 0.596 5.146 4.550 0.000 0.000 0.340 95 Y C -0.428 175.510 175.900 0.063 0.000 1.097 95 Y CA -1.368 56.827 58.100 0.158 0.000 1.037 95 Y CB 1.563 40.198 38.460 0.292 0.000 1.305 95 Y HN -0.031 nan 8.280 nan 0.000 0.463 96 A N 2.586 125.505 122.820 0.165 0.000 2.356 96 A HA 0.930 5.251 4.320 0.000 0.000 0.323 96 A C -1.150 176.308 177.584 -0.211 0.000 1.119 96 A CA -0.792 51.206 52.037 -0.064 0.000 0.790 96 A CB 1.776 20.765 19.000 -0.019 0.000 1.273 96 A HN 0.797 nan 8.150 nan 0.000 0.452 97 M N 1.449 120.736 119.600 -0.521 0.000 2.371 97 M HA 0.658 5.138 4.480 0.000 0.000 0.287 97 M C -2.347 173.555 176.300 -0.663 0.000 1.149 97 M CA -0.343 54.681 55.300 -0.460 0.000 0.929 97 M CB 1.737 34.083 32.600 -0.424 0.000 1.683 97 M HN 0.755 nan 8.290 nan 0.000 0.470 98 Y N 1.787 122.102 120.300 0.025 0.000 2.576 98 Y HA 0.678 5.228 4.550 0.000 0.000 0.346 98 Y C -0.859 175.098 175.900 0.096 0.000 1.018 98 Y CA -0.848 57.295 58.100 0.071 0.000 1.050 98 Y CB 2.101 40.582 38.460 0.035 0.000 1.280 98 Y HN 0.582 nan 8.280 nan 0.000 0.474 99 K N 1.095 121.680 120.400 0.309 0.000 2.501 99 K HA 0.772 5.092 4.320 0.000 0.000 0.252 99 K C -2.334 174.427 176.600 0.267 0.000 0.934 99 K CA -0.816 55.619 56.287 0.247 0.000 0.797 99 K CB 2.605 35.237 32.500 0.220 0.000 1.270 99 K HN 0.537 nan 8.250 nan 0.000 0.431 100 V N 4.540 124.579 119.914 0.209 0.000 2.567 100 V HA 0.583 4.703 4.120 0.000 0.000 0.298 100 V C 0.402 176.581 176.094 0.141 0.000 1.047 100 V CA 0.821 63.245 62.300 0.206 0.000 0.880 100 V CB 0.837 32.806 31.823 0.242 0.000 1.009 100 V HN 1.115 nan 8.190 nan 0.000 0.429 101 G N 8.532 117.402 108.800 0.116 0.000 2.672 101 G HA2 -0.228 3.732 3.960 0.000 0.000 0.324 101 G HA3 -0.228 3.732 3.960 0.000 0.000 0.324 101 G C -1.477 173.497 174.900 0.124 0.000 1.286 101 G CA 0.569 45.727 45.100 0.096 0.000 1.004 101 G HN 0.766 nan 8.290 nan 0.000 0.548 102 P HA 0.375 nan 4.420 nan 0.000 0.256 102 P C -0.173 177.279 177.300 0.253 0.000 1.384 102 P CA 0.256 63.466 63.100 0.183 0.000 0.879 102 P CB 0.189 32.010 31.700 0.201 0.000 1.403 103 V N 1.160 121.213 119.914 0.232 0.000 2.495 103 V HA 0.338 4.458 4.120 0.000 0.000 0.298 103 V C -0.117 176.120 176.094 0.239 0.000 1.031 103 V CA -0.880 61.584 62.300 0.273 0.000 0.871 103 V CB 2.217 34.181 31.823 0.234 0.000 0.988 103 V HN -0.100 nan 8.190 nan 0.000 0.432 104 L N 3.769 125.134 121.223 0.237 0.000 2.334 104 L HA 0.752 5.092 4.340 0.000 0.000 0.276 104 L C 0.040 177.026 176.870 0.193 0.000 1.014 104 L CA 0.400 55.350 54.840 0.184 0.000 0.815 104 L CB 2.063 44.189 42.059 0.111 0.000 1.268 104 L HN 0.717 nan 8.230 nan 0.000 0.428 105 S N 3.358 119.172 115.700 0.189 0.000 2.561 105 S HA 0.873 5.343 4.470 0.000 0.000 0.303 105 S C -1.394 173.269 174.600 0.105 0.000 1.110 105 S CA -0.474 57.840 58.200 0.190 0.000 1.034 105 S CB 1.011 64.422 63.200 0.352 0.000 1.010 105 S HN 0.369 nan 8.310 nan 0.000 0.482 106 V N 4.187 124.118 119.914 0.029 0.000 2.686 106 V HA 0.584 4.704 4.120 0.000 0.000 0.306 106 V C 0.215 176.317 176.094 0.014 0.000 1.065 106 V CA -0.955 61.333 62.300 -0.020 0.000 0.894 106 V CB 1.842 33.617 31.823 -0.080 0.000 1.004 106 V HN 0.980 nan 8.190 nan 0.000 0.424 107 S N 1.833 117.574 115.700 0.069 0.000 2.617 107 S HA 0.475 4.945 4.470 0.000 0.000 0.269 107 S C 0.330 175.059 174.600 0.215 0.000 1.292 107 S CA 0.262 58.505 58.200 0.070 0.000 1.010 107 S CB 0.862 64.136 63.200 0.123 0.000 0.944 107 S HN 1.219 nan 8.310 nan 0.000 0.536 108 H N -1.205 117.988 119.070 0.205 0.000 3.540 108 H HA 0.499 5.055 4.556 0.000 0.000 0.259 108 H C 0.936 176.443 175.328 0.297 0.000 1.197 108 H CA -0.374 55.829 56.048 0.257 0.000 1.136 108 H CB -0.595 29.207 29.762 0.067 0.000 1.605 108 H HN 1.188 nan 8.280 nan 0.000 0.657 109 G N 1.192 110.179 108.800 0.312 0.000 2.641 109 G HA2 -0.289 3.671 3.960 0.000 0.000 0.254 109 G HA3 -0.289 3.671 3.960 0.000 0.000 0.254 109 G C -0.365 174.690 174.900 0.257 0.000 1.315 109 G CA 0.026 45.249 45.100 0.206 0.000 0.907 109 G HN 0.426 nan 8.290 nan 0.000 0.572 110 M N 1.166 120.856 119.600 0.150 0.000 2.243 110 M HA 0.585 5.065 4.480 0.000 0.000 0.324 110 M C 0.461 176.816 176.300 0.091 0.000 1.031 110 M CA 0.663 56.031 55.300 0.114 0.000 0.949 110 M CB 1.555 34.176 32.600 0.035 0.000 1.615 110 M HN 2.456 nan 8.290 nan 0.000 0.430 111 G N 2.104 110.947 108.800 0.073 0.000 2.587 111 G HA2 -0.088 3.872 3.960 0.000 0.000 0.686 111 G HA3 -0.088 3.872 3.960 0.000 0.000 0.686 111 G C 0.121 175.034 174.900 0.021 0.000 1.236 111 G CA -1.137 43.995 45.100 0.053 0.000 0.820 111 G HN 0.601 nan 8.290 nan 0.000 0.645 112 I N 0.945 121.531 120.570 0.028 0.000 2.145 112 I HA -0.146 4.024 4.170 0.000 0.000 0.244 112 I C 0.409 176.549 176.117 0.038 0.000 1.075 112 I CA 2.535 63.845 61.300 0.017 0.000 1.332 112 I CB -2.045 36.012 38.000 0.095 0.000 1.033 112 I HN 0.401 nan 8.210 nan 0.000 0.410 113 P HA -0.099 nan 4.420 nan 0.000 0.217 113 P C 2.148 179.487 177.300 0.067 0.000 1.150 113 P CA 1.503 64.643 63.100 0.067 0.000 0.832 113 P CB 0.053 31.789 31.700 0.060 0.000 0.787 114 S N -1.107 114.643 115.700 0.084 0.000 2.368 114 S HA -0.101 4.369 4.470 0.000 0.000 0.224 114 S C 1.842 176.556 174.600 0.190 0.000 1.029 114 S CA 0.713 59.011 58.200 0.163 0.000 0.988 114 S CB -0.912 62.392 63.200 0.174 0.000 0.838 114 S HN -0.013 nan 8.310 nan 0.000 0.462 115 I N 0.509 121.106 120.570 0.045 0.000 2.439 115 I HA -0.091 4.079 4.170 0.000 0.000 0.251 115 I C 2.403 178.490 176.117 -0.051 0.000 1.139 115 I CA 1.086 62.338 61.300 -0.080 0.000 1.438 115 I CB -0.358 37.410 38.000 -0.387 0.000 1.085 115 I HN 0.339 nan 8.210 nan 0.000 0.427 116 S N 1.033 116.726 115.700 -0.012 0.000 2.356 116 S HA -0.178 4.292 4.470 0.000 0.000 0.223 116 S C 1.934 176.588 174.600 0.091 0.000 1.032 116 S CA 1.569 59.786 58.200 0.029 0.000 1.005 116 S CB -0.317 62.936 63.200 0.088 0.000 0.867 116 S HN 0.461 nan 8.310 nan 0.000 0.449 117 I N 1.478 122.081 120.570 0.055 0.000 2.163 117 I HA -0.215 3.955 4.170 0.000 0.000 0.243 117 I C 2.737 178.791 176.117 -0.106 0.000 1.085 117 I CA 1.467 62.761 61.300 -0.010 0.000 1.347 117 I CB -0.418 37.523 38.000 -0.098 0.000 1.044 117 I HN 0.400 nan 8.210 nan 0.000 0.408 118 M N 1.035 120.498 119.600 -0.229 0.000 2.080 118 M HA -0.209 4.271 4.480 0.000 0.000 0.260 118 M C 2.339 178.563 176.300 -0.126 0.000 1.068 118 M CA 2.075 57.117 55.300 -0.429 0.000 1.109 118 M CB -0.624 31.591 32.600 -0.641 0.000 1.342 118 M HN 0.220 nan 8.290 nan 0.000 0.405 119 L N -1.129 120.048 121.223 -0.078 0.000 2.093 119 L HA -0.249 4.091 4.340 0.000 0.000 0.208 119 L C 2.650 179.456 176.870 -0.106 0.000 1.085 119 L CA 0.968 55.763 54.840 -0.075 0.000 0.755 119 L CB -1.112 40.873 42.059 -0.123 0.000 0.904 119 L HN 0.391 nan 8.230 nan 0.000 0.435 120 H N 0.352 119.367 119.070 -0.092 0.000 2.319 120 H HA -0.166 4.390 4.556 0.000 0.000 0.299 120 H C 2.143 177.414 175.328 -0.095 0.000 1.092 120 H CA 1.833 57.827 56.048 -0.090 0.000 1.302 120 H CB 0.128 29.843 29.762 -0.079 0.000 1.373 120 H HN 0.484 nan 8.280 nan 0.000 0.497 121 E N 0.140 120.325 120.200 -0.025 0.000 2.107 121 E HA -0.111 4.239 4.350 0.000 0.000 0.191 121 E C 2.322 178.990 176.600 0.113 0.000 0.982 121 E CA 0.342 56.675 56.400 -0.111 0.000 0.809 121 E CB -0.041 29.310 29.700 -0.582 0.000 0.756 121 E HN 0.114 nan 8.360 nan 0.000 0.459 122 L N 1.393 122.746 121.223 0.217 0.000 2.017 122 L HA -0.169 4.171 4.340 0.000 0.000 0.208 122 L C 2.088 179.008 176.870 0.084 0.000 1.073 122 L CA 1.605 56.603 54.840 0.264 0.000 0.745 122 L CB -0.311 41.853 42.059 0.176 0.000 0.894 122 L HN 0.085 nan 8.230 nan 0.000 0.432 123 I N -0.635 119.937 120.570 0.004 0.000 2.226 123 I HA -0.320 3.850 4.170 0.000 0.000 0.245 123 I C 2.459 178.531 176.117 -0.074 0.000 1.100 123 I CA 1.333 62.602 61.300 -0.052 0.000 1.374 123 I CB -0.422 37.509 38.000 -0.115 0.000 1.057 123 I HN 0.270 nan 8.210 nan 0.000 0.413 124 K N 0.666 121.002 120.400 -0.106 0.000 2.032 124 K HA -0.221 4.099 4.320 0.000 0.000 0.209 124 K C 2.200 178.642 176.600 -0.264 0.000 1.048 124 K CA 1.536 57.659 56.287 -0.273 0.000 0.927 124 K CB -0.483 31.891 32.500 -0.211 0.000 0.712 124 K HN 0.309 nan 8.250 nan 0.000 0.441 125 L N 1.453 122.700 121.223 0.040 0.000 2.013 125 L HA -0.237 4.103 4.340 0.000 0.000 0.212 125 L C 2.163 179.139 176.870 0.177 0.000 1.073 125 L CA 1.443 56.416 54.840 0.222 0.000 0.753 125 L CB -0.215 41.991 42.059 0.244 0.000 0.890 125 L HN 0.176 nan 8.230 nan 0.000 0.432 126 L N -1.425 119.846 121.223 0.079 0.000 2.141 126 L HA -0.241 4.099 4.340 0.000 0.000 0.209 126 L C 2.523 179.438 176.870 0.075 0.000 1.094 126 L CA 1.340 56.228 54.840 0.080 0.000 0.763 126 L CB -0.723 41.359 42.059 0.038 0.000 0.908 126 L HN 0.393 nan 8.230 nan 0.000 0.437 127 Y N -0.153 120.074 120.300 -0.123 0.000 2.163 127 Y HA -0.297 4.254 4.550 0.000 0.000 0.288 127 Y C 2.462 178.313 175.900 -0.082 0.000 1.136 127 Y CA 1.507 59.507 58.100 -0.167 0.000 1.147 127 Y CB -0.429 37.840 38.460 -0.318 0.000 0.987 127 Y HN 0.022 nan 8.280 nan 0.000 0.509 128 Y N 0.080 120.317 120.300 -0.105 0.000 2.274 128 Y HA -0.091 4.459 4.550 0.000 0.000 0.290 128 Y C 2.606 178.490 175.900 -0.028 0.000 1.145 128 Y CA 0.773 58.748 58.100 -0.209 0.000 1.203 128 Y CB -1.304 36.910 38.460 -0.410 0.000 0.984 128 Y HN 0.277 nan 8.280 nan 0.000 0.533 129 A N -0.146 122.836 122.820 0.271 0.000 2.206 129 A HA 0.014 4.335 4.320 0.000 0.000 0.211 129 A C 1.076 178.739 177.584 0.132 0.000 1.158 129 A CA 0.290 52.509 52.037 0.304 0.000 0.761 129 A CB -0.471 18.781 19.000 0.420 0.000 0.801 129 A HN 0.421 nan 8.150 nan 0.000 0.473 130 R N -1.987 118.521 120.500 0.014 0.000 3.423 130 R HA -0.159 4.181 4.340 0.000 0.000 0.271 130 R C -0.573 175.734 176.300 0.013 0.000 1.093 130 R CA 0.469 56.549 56.100 -0.034 0.000 0.730 130 R CB -3.104 27.179 30.300 -0.028 0.000 1.190 130 R HN 0.534 nan 8.270 nan 0.000 0.437 131 C N 0.989 120.310 119.300 0.034 0.000 2.604 131 C HA 0.503 4.963 4.460 0.000 0.000 0.396 131 C C 1.305 176.302 174.990 0.011 0.000 1.282 131 C CA 0.007 59.047 59.018 0.036 0.000 2.292 131 C CB 1.226 28.998 27.740 0.053 0.000 2.633 131 C HN 0.623 nan 8.230 nan 0.000 0.620 132 S N 1.570 117.269 115.700 -0.003 0.000 2.564 132 S HA 0.539 5.009 4.470 0.000 0.000 0.274 132 S C -0.669 173.906 174.600 -0.042 0.000 1.124 132 S CA -0.657 57.534 58.200 -0.016 0.000 0.869 132 S CB 1.083 64.278 63.200 -0.010 0.000 1.105 132 S HN 0.828 nan 8.310 nan 0.000 0.472 133 N N -0.505 118.166 118.700 -0.048 0.000 2.758 133 N HA -0.112 4.628 4.740 0.000 0.000 0.248 133 N C -0.624 174.807 175.510 -0.133 0.000 1.076 133 N CA 0.685 53.690 53.050 -0.075 0.000 0.696 133 N CB -1.632 36.814 38.487 -0.069 0.000 0.979 133 N HN 0.624 nan 8.380 nan 0.000 0.550 134 V N 0.606 120.454 119.914 -0.110 0.000 2.546 134 V HA 0.328 4.448 4.120 0.000 0.000 0.284 134 V C 1.030 177.049 176.094 -0.125 0.000 1.050 134 V CA 0.065 62.281 62.300 -0.139 0.000 0.981 134 V CB 1.889 33.671 31.823 -0.068 0.000 0.990 134 V HN 0.194 nan 8.190 nan 0.000 0.474 135 T N 5.902 120.361 114.554 -0.160 0.000 2.823 135 T HA 0.647 4.997 4.350 0.000 0.000 0.279 135 T C -0.565 174.196 174.700 0.102 0.000 0.998 135 T CA -0.179 61.920 62.100 -0.001 0.000 0.994 135 T CB 1.380 70.312 68.868 0.107 0.000 0.960 135 T HN 0.560 nan 8.240 nan 0.000 0.448 136 I N 3.793 124.434 120.570 0.119 0.000 2.466 136 I HA 0.621 4.791 4.170 0.000 0.000 0.289 136 I C -1.587 174.699 176.117 0.283 0.000 1.026 136 I CA -1.077 60.331 61.300 0.180 0.000 1.078 136 I CB 0.899 38.968 38.000 0.115 0.000 1.249 136 I HN 0.613 nan 8.210 nan 0.000 0.429 137 I N 7.180 127.897 120.570 0.246 0.000 2.499 137 I HA 0.439 4.609 4.170 0.000 0.000 0.288 137 I C -0.374 175.729 176.117 -0.023 0.000 1.048 137 I CA -0.704 60.690 61.300 0.157 0.000 1.062 137 I CB 1.924 39.960 38.000 0.059 0.000 1.238 137 I HN 0.534 nan 8.210 nan 0.000 0.426 138 R N 7.364 127.719 120.500 -0.243 0.000 2.308 138 R HA 0.600 4.940 4.340 0.000 0.000 0.305 138 R C -0.821 175.320 176.300 -0.266 0.000 1.053 138 R CA -0.386 55.449 56.100 -0.442 0.000 0.957 138 R CB 0.804 30.506 30.300 -0.996 0.000 1.022 138 R HN 0.713 nan 8.270 nan 0.000 0.461 139 I N 1.056 121.484 120.570 -0.237 0.000 2.460 139 I HA 0.867 5.037 4.170 0.000 0.000 0.298 139 I C -0.028 175.997 176.117 -0.152 0.000 0.989 139 I CA -0.648 60.541 61.300 -0.186 0.000 1.173 139 I CB 2.258 40.135 38.000 -0.204 0.000 1.338 139 I HN 0.742 nan 8.210 nan 0.000 0.456 140 G N 2.784 111.517 108.800 -0.112 0.000 2.489 140 G HA2 0.585 4.545 3.960 0.000 0.000 0.305 140 G HA3 0.585 4.545 3.960 0.000 0.000 0.305 140 G C -1.068 173.798 174.900 -0.056 0.000 1.311 140 G CA -0.164 44.889 45.100 -0.079 0.000 0.813 140 G HN 0.862 nan 8.290 nan 0.000 0.480 141 T N -2.125 112.413 114.554 -0.027 0.000 2.940 141 T HA 0.872 5.223 4.350 0.000 0.000 0.288 141 T C 0.063 174.769 174.700 0.010 0.000 1.045 141 T CA 0.162 62.257 62.100 -0.009 0.000 1.018 141 T CB 1.603 70.479 68.868 0.014 0.000 1.151 141 T HN 2.085 nan 8.240 nan 0.000 0.529 142 S N -1.015 114.695 115.700 0.016 0.000 2.587 142 S HA 0.701 5.171 4.470 0.000 0.000 0.269 142 S C -0.333 174.277 174.600 0.017 0.000 1.154 142 S CA -0.824 57.388 58.200 0.019 0.000 0.824 142 S CB 0.964 64.159 63.200 -0.008 0.000 1.118 142 S HN 1.354 nan 8.310 nan 0.000 0.462 143 G N 0.014 108.817 108.800 0.005 0.000 2.325 143 G HA2 0.576 4.536 3.960 0.000 0.000 0.298 143 G HA3 0.576 4.536 3.960 0.000 0.000 0.298 143 G C 0.344 175.233 174.900 -0.017 0.000 1.134 143 G CA -0.303 44.788 45.100 -0.015 0.000 0.876 143 G HN 1.045 nan 8.290 nan 0.000 0.452 144 G N 0.420 109.209 108.800 -0.018 0.000 2.476 144 G HA2 0.510 4.471 3.960 0.000 0.000 0.269 144 G HA3 0.510 4.471 3.960 0.000 0.000 0.269 144 G C -0.281 174.615 174.900 -0.006 0.000 1.195 144 G CA -0.612 44.479 45.100 -0.015 0.000 0.843 144 G HN 0.661 nan 8.290 nan 0.000 0.545 145 I N 1.231 121.814 120.570 0.021 0.000 2.448 145 I HA 0.369 4.539 4.170 0.000 0.000 0.281 145 I C 0.947 177.125 176.117 0.102 0.000 1.027 145 I CA -0.294 61.033 61.300 0.046 0.000 1.111 145 I CB 1.621 39.667 38.000 0.076 0.000 1.236 145 I HN 0.868 nan 8.210 nan 0.000 0.452 146 G N 5.649 114.421 108.800 -0.047 0.000 2.225 146 G HA2 -0.234 3.726 3.960 0.000 0.000 0.267 146 G HA3 -0.234 3.726 3.960 0.000 0.000 0.267 146 G C -0.239 174.668 174.900 0.012 0.000 1.024 146 G CA 0.080 45.107 45.100 -0.122 0.000 0.784 146 G HN 0.499 nan 8.290 nan 0.000 0.507 147 L N -0.306 120.924 121.223 0.011 0.000 2.342 147 L HA 0.553 4.893 4.340 0.000 0.000 0.271 147 L C 0.747 177.602 176.870 -0.025 0.000 1.008 147 L CA -1.353 53.488 54.840 0.002 0.000 0.818 147 L CB 1.546 43.605 42.059 -0.001 0.000 1.296 147 L HN 0.469 nan 8.230 nan 0.000 0.427 148 E N 1.499 121.681 120.200 -0.031 0.000 2.413 148 E HA 0.158 4.508 4.350 0.000 0.000 0.263 148 E C -2.499 174.050 176.600 -0.085 0.000 1.015 148 E CA -1.538 54.838 56.400 -0.041 0.000 0.916 148 E CB -0.133 29.547 29.700 -0.032 0.000 0.947 148 E HN 0.206 nan 8.360 nan 0.000 0.440 149 P HA 0.011 nan 4.420 nan 0.000 0.264 149 P C 0.632 177.634 177.300 -0.497 0.000 1.183 149 P CA 1.434 64.453 63.100 -0.135 0.000 0.763 149 P CB 0.623 32.360 31.700 0.061 0.000 0.807 150 G N 1.301 109.640 108.800 -0.768 0.000 2.176 150 G HA2 -0.220 3.740 3.960 0.000 0.000 0.253 150 G HA3 -0.220 3.740 3.960 0.000 0.000 0.253 150 G C 0.296 174.870 174.900 -0.545 0.000 0.979 150 G CA 0.009 44.367 45.100 -1.237 0.000 0.641 150 G HN 0.589 nan 8.290 nan 0.000 0.530 151 T N 1.045 115.413 114.554 -0.309 0.000 2.916 151 T HA 0.438 4.788 4.350 0.000 0.000 0.303 151 T C 0.605 175.223 174.700 -0.137 0.000 1.025 151 T CA 0.048 62.061 62.100 -0.146 0.000 1.142 151 T CB 2.179 70.999 68.868 -0.080 0.000 0.947 151 T HN 0.400 nan 8.240 nan 0.000 0.544 152 V N 4.610 124.483 119.914 -0.069 0.000 2.407 152 V HA 0.289 4.409 4.120 0.000 0.000 0.278 152 V C 0.135 176.224 176.094 -0.008 0.000 1.037 152 V CA -0.591 61.668 62.300 -0.069 0.000 0.900 152 V CB 1.540 33.328 31.823 -0.057 0.000 0.983 152 V HN 0.669 nan 8.190 nan 0.000 0.459 153 V N 6.835 126.731 119.914 -0.031 0.000 2.370 153 V HA 0.443 4.563 4.120 0.000 0.000 0.283 153 V C -0.012 176.070 176.094 -0.020 0.000 1.023 153 V CA -0.419 61.868 62.300 -0.022 0.000 0.857 153 V CB 1.496 33.300 31.823 -0.032 0.000 0.985 153 V HN 0.654 nan 8.190 nan 0.000 0.443 154 I N 4.027 124.592 120.570 -0.009 0.000 2.312 154 I HA 0.207 4.377 4.170 0.000 0.000 0.291 154 I C 0.737 176.844 176.117 -0.018 0.000 1.031 154 I CA 0.099 61.390 61.300 -0.015 0.000 1.293 154 I CB 1.191 39.184 38.000 -0.011 0.000 1.403 154 I HN 0.529 nan 8.210 nan 0.000 0.484 155 T N 5.565 120.109 114.554 -0.017 0.000 2.834 155 T HA 0.021 4.371 4.350 0.000 0.000 0.298 155 T C 1.066 175.763 174.700 -0.006 0.000 0.966 155 T CA -0.027 62.066 62.100 -0.011 0.000 1.141 155 T CB 1.236 70.104 68.868 -0.001 0.000 0.905 155 T HN 0.654 nan 8.240 nan 0.000 0.535 156 E N 2.682 122.875 120.200 -0.011 0.000 2.030 156 E HA 0.010 4.360 4.350 0.000 0.000 0.189 156 E C 0.282 176.881 176.600 -0.002 0.000 0.974 156 E CA 0.829 57.223 56.400 -0.010 0.000 0.807 156 E CB 0.376 30.065 29.700 -0.020 0.000 0.771 156 E HN 0.632 nan 8.360 nan 0.000 0.451 157 Q N -0.309 119.491 119.800 -0.001 0.000 2.356 157 Q HA 0.566 4.906 4.340 0.000 0.000 0.270 157 Q C -1.532 174.479 176.000 0.019 0.000 1.058 157 Q CA -0.762 55.047 55.803 0.010 0.000 0.802 157 Q CB 2.231 30.975 28.738 0.010 0.000 1.303 157 Q HN 0.192 nan 8.270 nan 0.000 0.444 158 A N 2.088 124.926 122.820 0.030 0.000 2.302 158 A HA 0.569 4.889 4.320 0.000 0.000 0.295 158 A C 0.054 177.670 177.584 0.054 0.000 1.235 158 A CA -0.427 51.634 52.037 0.039 0.000 0.876 158 A CB 0.049 19.075 19.000 0.043 0.000 1.133 158 A HN 0.514 nan 8.150 nan 0.000 0.533 159 V N 0.833 120.787 119.914 0.067 0.000 3.019 159 V HA 0.803 4.923 4.120 0.000 0.000 0.317 159 V C -0.240 175.917 176.094 0.105 0.000 1.094 159 V CA -0.791 61.563 62.300 0.089 0.000 1.000 159 V CB 1.728 33.617 31.823 0.110 0.000 1.060 159 V HN 0.883 nan 8.190 nan 0.000 0.443 160 D N 0.215 120.671 120.400 0.093 0.000 2.511 160 D HA 0.269 4.909 4.640 0.000 0.000 0.276 160 D C 1.186 177.509 176.300 0.038 0.000 1.220 160 D CA 0.301 54.344 54.000 0.073 0.000 1.077 160 D CB 0.379 41.207 40.800 0.046 0.000 1.126 160 D HN 0.809 nan 8.370 nan 0.000 0.583 161 T N -3.512 111.035 114.554 -0.012 0.000 3.163 161 T HA -0.041 4.309 4.350 0.000 0.000 0.260 161 T C 1.457 175.877 174.700 -0.466 0.000 1.156 161 T CA 0.142 62.197 62.100 -0.076 0.000 1.072 161 T CB -1.030 67.845 68.868 0.012 0.000 0.937 161 T HN 0.418 nan 8.240 nan 0.000 0.528 162 C N 0.602 119.647 119.300 -0.426 0.000 2.791 162 C HA 0.408 4.868 4.460 0.000 0.000 0.270 162 C C 0.242 174.886 174.990 -0.577 0.000 1.257 162 C CA -0.731 57.956 59.018 -0.551 0.000 1.699 162 C CB -1.693 25.917 27.740 -0.217 0.000 1.904 162 C HN 0.712 nan 8.230 nan 0.000 0.603 163 F N 0.061 120.017 119.950 0.010 0.000 2.965 163 F HA -0.163 4.364 4.527 0.000 0.000 0.287 163 F C 0.316 176.110 175.800 -0.010 0.000 0.790 163 F CA 0.378 58.368 58.000 -0.017 0.000 1.279 163 F CB -2.418 36.551 39.000 -0.052 0.000 1.409 163 F HN 0.260 nan 8.300 nan 0.000 0.446 164 K N 0.381 120.832 120.400 0.085 0.000 2.156 164 K HA 0.821 5.141 4.320 0.000 0.000 0.254 164 K C 0.512 177.146 176.600 0.056 0.000 0.950 164 K CA -0.295 56.026 56.287 0.057 0.000 0.849 164 K CB 1.793 34.306 32.500 0.023 0.000 1.100 164 K HN 0.085 nan 8.250 nan 0.000 0.434 165 A N 3.265 126.113 122.820 0.047 0.000 3.051 165 A HA 0.073 4.393 4.320 0.000 0.000 0.257 165 A C -0.568 177.048 177.584 0.053 0.000 1.785 165 A CA 0.191 52.257 52.037 0.048 0.000 1.420 165 A CB -0.533 18.487 19.000 0.033 0.000 1.063 165 A HN 0.703 nan 8.150 nan 0.000 0.630 166 E N -0.479 119.763 120.200 0.070 0.000 2.340 166 E HA 0.528 4.878 4.350 0.000 0.000 0.273 166 E C -1.725 174.968 176.600 0.156 0.000 0.891 166 E CA -0.662 55.788 56.400 0.083 0.000 0.757 166 E CB 2.269 31.991 29.700 0.036 0.000 1.231 166 E HN 0.376 nan 8.360 nan 0.000 0.439 167 F N 2.195 122.141 119.950 -0.007 0.000 2.499 167 F HA 0.303 4.830 4.527 0.000 0.000 0.333 167 F C -0.707 175.088 175.800 -0.009 0.000 1.138 167 F CA -0.714 57.283 58.000 -0.005 0.000 0.945 167 F CB 1.265 40.261 39.000 -0.005 0.000 1.181 167 F HN 0.364 nan 8.300 nan 0.000 0.435 168 E N 6.403 126.262 120.200 -0.568 0.000 2.175 168 E HA 0.397 4.747 4.350 0.000 0.000 0.278 168 E C -1.327 174.772 176.600 -0.835 0.000 0.969 168 E CA -0.498 55.576 56.400 -0.543 0.000 0.796 168 E CB 1.228 30.769 29.700 -0.264 0.000 1.104 168 E HN 0.830 nan 8.360 nan 0.000 0.395 169 Q N 3.639 123.078 119.800 -0.600 0.000 2.484 169 Q HA 0.462 4.802 4.340 0.000 0.000 0.285 169 Q C -0.784 175.100 176.000 -0.193 0.000 1.097 169 Q CA -1.090 54.470 55.803 -0.405 0.000 0.802 169 Q CB 1.364 29.899 28.738 -0.337 0.000 1.444 169 Q HN 0.391 nan 8.270 nan 0.000 0.429 170 I N 2.044 122.545 120.570 -0.115 0.000 2.315 170 I HA 0.351 4.521 4.170 0.000 0.000 0.291 170 I C -0.573 175.516 176.117 -0.046 0.000 1.006 170 I CA -0.870 60.387 61.300 -0.071 0.000 1.265 170 I CB 1.286 39.255 38.000 -0.051 0.000 1.387 170 I HN 0.467 nan 8.210 nan 0.000 0.475 171 V N 7.359 127.248 119.914 -0.041 0.000 2.407 171 V HA 0.336 4.456 4.120 0.000 0.000 0.291 171 V C 0.538 176.617 176.094 -0.025 0.000 1.018 171 V CA -0.781 61.504 62.300 -0.026 0.000 0.842 171 V CB 1.544 33.355 31.823 -0.021 0.000 0.996 171 V HN 0.673 nan 8.190 nan 0.000 0.426 172 L N 5.008 126.218 121.223 -0.022 0.000 3.739 172 L HA -0.260 4.080 4.340 0.000 0.000 0.442 172 L C 1.376 178.233 176.870 -0.021 0.000 1.241 172 L CA 0.693 55.520 54.840 -0.020 0.000 0.819 172 L CB -1.804 40.244 42.059 -0.018 0.000 1.679 172 L HN 1.156 nan 8.230 nan 0.000 0.889 173 G N -0.546 108.240 108.800 -0.023 0.000 2.162 173 G HA2 -0.340 3.620 3.960 0.000 0.000 0.260 173 G HA3 -0.340 3.620 3.960 0.000 0.000 0.260 173 G C 0.196 175.079 174.900 -0.028 0.000 0.976 173 G CA 0.758 45.844 45.100 -0.024 0.000 0.655 173 G HN 0.612 nan 8.290 nan 0.000 0.533 174 K N 0.291 120.672 120.400 -0.032 0.000 2.345 174 K HA 0.578 4.898 4.320 0.000 0.000 0.255 174 K C 0.383 176.954 176.600 -0.048 0.000 0.934 174 K CA -1.060 55.206 56.287 -0.036 0.000 0.801 174 K CB 0.978 33.460 32.500 -0.030 0.000 1.137 174 K HN 0.181 nan 8.250 nan 0.000 0.424 175 R N 1.962 122.429 120.500 -0.054 0.000 2.489 175 R HA 0.193 4.533 4.340 0.000 0.000 0.287 175 R C -0.705 175.550 176.300 -0.075 0.000 1.053 175 R CA -0.180 55.876 56.100 -0.073 0.000 1.036 175 R CB 0.865 31.122 30.300 -0.071 0.000 0.966 175 R HN 0.279 nan 8.270 nan 0.000 0.432 176 V N 5.733 125.587 119.914 -0.100 0.000 2.638 176 V HA 0.400 4.520 4.120 0.000 0.000 0.306 176 V C -0.158 175.862 176.094 -0.124 0.000 1.052 176 V CA -0.711 61.535 62.300 -0.090 0.000 0.885 176 V CB 2.003 33.783 31.823 -0.072 0.000 0.999 176 V HN 0.614 nan 8.190 nan 0.000 0.424 177 I N 4.692 125.211 120.570 -0.085 0.000 2.354 177 I HA 0.587 4.757 4.170 0.000 0.000 0.292 177 I C 0.095 176.192 176.117 -0.034 0.000 0.989 177 I CA -0.428 60.825 61.300 -0.080 0.000 1.188 177 I CB 1.647 39.612 38.000 -0.057 0.000 1.342 177 I HN 0.517 nan 8.210 nan 0.000 0.457 178 R N 4.561 125.062 120.500 0.000 0.000 2.778 178 R HA 0.515 4.855 4.340 0.000 0.000 0.277 178 R C -0.811 175.536 176.300 0.078 0.000 0.977 178 R CA -0.950 55.184 56.100 0.058 0.000 0.950 178 R CB 2.057 32.426 30.300 0.116 0.000 1.165 178 R HN 0.437 nan 8.270 nan 0.000 0.474 179 K N 0.691 121.122 120.400 0.051 0.000 2.185 179 K HA 0.168 4.488 4.320 0.000 0.000 0.271 179 K C -0.313 176.315 176.600 0.047 0.000 1.013 179 K CA -0.211 56.101 56.287 0.042 0.000 0.943 179 K CB 1.061 33.572 32.500 0.017 0.000 0.998 179 K HN 0.599 nan 8.250 nan 0.000 0.468 180 T N -0.705 113.875 114.554 0.044 0.000 2.799 180 T HA 0.254 4.605 4.350 0.000 0.000 0.286 180 T C -0.644 174.056 174.700 0.000 0.000 0.973 180 T CA -0.926 61.187 62.100 0.022 0.000 1.035 180 T CB 1.097 69.987 68.868 0.037 0.000 0.932 180 T HN 0.539 nan 8.240 nan 0.000 0.469 181 D N 3.197 123.581 120.400 -0.026 0.000 2.476 181 D HA 0.364 5.004 4.640 0.000 0.000 0.251 181 D C -0.818 175.455 176.300 -0.045 0.000 1.291 181 D CA -0.561 53.421 54.000 -0.031 0.000 0.939 181 D CB 0.623 41.402 40.800 -0.036 0.000 1.221 181 D HN 0.574 nan 8.370 nan 0.000 0.567 182 L N 3.125 124.335 121.223 -0.021 0.000 2.309 182 L HA 0.406 4.746 4.340 0.000 0.000 0.282 182 L C 0.867 177.729 176.870 -0.014 0.000 1.036 182 L CA -1.033 53.799 54.840 -0.015 0.000 0.806 182 L CB 1.440 43.509 42.059 0.018 0.000 1.220 182 L HN 0.487 nan 8.230 nan 0.000 0.429 183 N N 2.942 121.632 118.700 -0.016 0.000 2.440 183 N HA -0.033 4.707 4.740 0.000 0.000 0.265 183 N C 0.644 176.154 175.510 -0.000 0.000 1.239 183 N CA 0.189 53.234 53.050 -0.009 0.000 0.909 183 N CB 0.913 39.397 38.487 -0.005 0.000 1.066 183 N HN 0.637 nan 8.380 nan 0.000 0.474 184 K N 3.386 123.787 120.400 0.001 0.000 2.057 184 K HA -0.175 4.145 4.320 0.000 0.000 0.207 184 K C 1.760 178.367 176.600 0.012 0.000 1.049 184 K CA 1.092 57.382 56.287 0.004 0.000 0.931 184 K CB 0.047 32.549 32.500 0.003 0.000 0.714 184 K HN 0.564 nan 8.250 nan 0.000 0.440 185 K N 1.171 121.583 120.400 0.020 0.000 2.063 185 K HA -0.185 4.135 4.320 0.000 0.000 0.208 185 K C 2.137 178.766 176.600 0.048 0.000 1.048 185 K CA 1.108 57.416 56.287 0.037 0.000 0.928 185 K CB -0.082 32.445 32.500 0.044 0.000 0.713 185 K HN -0.001 nan 8.250 nan 0.000 0.442 186 L N 1.018 122.264 121.223 0.037 0.000 2.093 186 L HA -0.110 4.230 4.340 0.000 0.000 0.208 186 L C 2.037 178.880 176.870 -0.045 0.000 1.085 186 L CA 1.192 56.042 54.840 0.016 0.000 0.755 186 L CB -0.279 41.784 42.059 0.006 0.000 0.904 186 L HN -0.014 nan 8.230 nan 0.000 0.435 187 V N -0.483 119.416 119.914 -0.025 0.000 2.287 187 V HA -0.345 3.775 4.120 0.000 0.000 0.248 187 V C 2.610 178.697 176.094 -0.012 0.000 1.053 187 V CA 1.957 64.240 62.300 -0.029 0.000 1.027 187 V CB -0.640 31.175 31.823 -0.012 0.000 0.646 187 V HN 0.557 nan 8.190 nan 0.000 0.447 188 Q N 0.345 120.151 119.800 0.010 0.000 2.084 188 Q HA -0.227 4.113 4.340 0.000 0.000 0.202 188 Q C 2.078 178.108 176.000 0.051 0.000 0.978 188 Q CA 2.127 57.947 55.803 0.028 0.000 0.844 188 Q CB -0.302 28.456 28.738 0.033 0.000 0.898 188 Q HN 0.713 nan 8.270 nan 0.000 0.426 189 E N -0.566 119.678 120.200 0.074 0.000 2.106 189 E HA -0.121 4.229 4.350 0.000 0.000 0.192 189 E C 1.978 178.659 176.600 0.136 0.000 0.984 189 E CA 1.037 57.532 56.400 0.159 0.000 0.806 189 E CB -0.071 29.816 29.700 0.311 0.000 0.750 189 E HN 0.346 nan 8.360 nan 0.000 0.458 190 L N 0.492 121.697 121.223 -0.030 0.000 2.093 190 L HA -0.173 4.167 4.340 0.000 0.000 0.208 190 L C 2.450 179.339 176.870 0.032 0.000 1.085 190 L CA 0.402 55.202 54.840 -0.066 0.000 0.755 190 L CB -0.259 41.689 42.059 -0.184 0.000 0.904 190 L HN 0.203 nan 8.230 nan 0.000 0.435 191 L N -0.257 120.980 121.223 0.024 0.000 2.046 191 L HA -0.207 4.134 4.340 0.000 0.000 0.208 191 L C 2.283 179.180 176.870 0.045 0.000 1.077 191 L CA 1.757 56.615 54.840 0.030 0.000 0.747 191 L CB -0.395 41.675 42.059 0.018 0.000 0.896 191 L HN 0.098 nan 8.230 nan 0.000 0.432 192 L N -1.479 119.783 121.223 0.065 0.000 2.083 192 L HA -0.273 4.067 4.340 0.000 0.000 0.209 192 L C 2.774 179.705 176.870 0.102 0.000 1.083 192 L CA 1.378 56.263 54.840 0.075 0.000 0.752 192 L CB -0.711 41.400 42.059 0.087 0.000 0.899 192 L HN 0.496 nan 8.230 nan 0.000 0.433 193 C N -1.139 118.256 119.300 0.158 0.000 2.429 193 C HA -0.183 4.277 4.460 0.000 0.000 0.277 193 C C 3.341 178.406 174.990 0.125 0.000 1.262 193 C CA 1.525 60.684 59.018 0.234 0.000 1.733 193 C CB -0.422 27.525 27.740 0.345 0.000 2.010 193 C HN 0.550 nan 8.230 nan 0.000 0.483 194 S N -0.262 115.472 115.700 0.057 0.000 2.383 194 S HA -0.049 4.421 4.470 0.000 0.000 0.227 194 S C 2.043 176.575 174.600 -0.114 0.000 1.026 194 S CA 1.440 59.607 58.200 -0.056 0.000 0.981 194 S CB -0.324 62.869 63.200 -0.012 0.000 0.818 194 S HN 0.745 nan 8.310 nan 0.000 0.472 195 A N 0.938 123.732 122.820 -0.044 0.000 1.969 195 A HA -0.050 4.270 4.320 0.000 0.000 0.218 195 A C 2.101 179.652 177.584 -0.054 0.000 1.169 195 A CA 1.404 53.412 52.037 -0.049 0.000 0.635 195 A CB -0.546 18.445 19.000 -0.014 0.000 0.810 195 A HN 0.590 nan 8.150 nan 0.000 0.445 196 E N -0.449 119.740 120.200 -0.019 0.000 2.072 196 E HA -0.135 4.215 4.350 0.000 0.000 0.190 196 E C 1.914 178.455 176.600 -0.099 0.000 0.982 196 E CA 0.985 57.383 56.400 -0.003 0.000 0.803 196 E CB -0.159 29.603 29.700 0.103 0.000 0.755 196 E HN 0.408 nan 8.360 nan 0.000 0.453 197 L N 1.316 122.403 121.223 -0.227 0.000 2.017 197 L HA -0.091 4.249 4.340 0.000 0.000 0.208 197 L C 1.323 177.985 176.870 -0.348 0.000 1.073 197 L CA 1.934 56.507 54.840 -0.445 0.000 0.745 197 L CB -0.629 41.062 42.059 -0.613 0.000 0.894 197 L HN 0.148 nan 8.230 nan 0.000 0.432 198 S N -0.739 114.759 115.700 -0.336 0.000 3.631 198 S HA -0.238 4.232 4.470 0.000 0.000 0.366 198 S C 1.019 175.435 174.600 -0.308 0.000 0.993 198 S CA 1.064 59.097 58.200 -0.279 0.000 1.167 198 S CB -1.388 61.717 63.200 -0.159 0.000 0.909 198 S HN 0.730 nan 8.310 nan 0.000 0.478 199 E N -0.490 119.395 120.200 -0.525 0.000 2.473 199 E HA 0.317 4.667 4.350 0.000 0.000 0.204 199 E C 0.160 176.624 176.600 -0.227 0.000 0.994 199 E CA 0.599 56.777 56.400 -0.370 0.000 0.945 199 E CB 0.434 29.952 29.700 -0.304 0.000 0.990 199 E HN 0.756 nan 8.360 nan 0.000 0.493 200 F N -2.453 117.476 119.950 -0.035 0.000 2.741 200 F HA 0.328 4.855 4.527 0.000 0.000 0.311 200 F C -0.555 175.221 175.800 -0.039 0.000 1.149 200 F CA -1.577 56.404 58.000 -0.031 0.000 0.930 200 F CB 0.381 39.362 39.000 -0.032 0.000 1.312 200 F HN -0.428 nan 8.300 nan 0.000 0.450 201 T N 1.411 116.077 114.554 0.186 0.000 2.871 201 T HA 0.412 4.762 4.350 0.000 0.000 0.296 201 T C -0.257 174.547 174.700 0.173 0.000 0.998 201 T CA 0.304 62.467 62.100 0.106 0.000 1.162 201 T CB 0.114 69.011 68.868 0.048 0.000 0.947 201 T HN 0.691 nan 8.240 nan 0.000 0.536 202 T N 3.259 117.878 114.554 0.108 0.000 2.841 202 T HA 0.594 4.944 4.350 0.000 0.000 0.285 202 T C -0.067 174.660 174.700 0.045 0.000 0.991 202 T CA -0.782 61.384 62.100 0.111 0.000 0.966 202 T CB 1.303 70.239 68.868 0.113 0.000 0.962 202 T HN 0.622 nan 8.240 nan 0.000 0.438 203 V N 0.855 120.786 119.914 0.030 0.000 3.046 203 V HA 0.934 5.054 4.120 0.000 0.000 0.316 203 V C -0.845 175.248 176.094 -0.002 0.000 1.104 203 V CA -0.895 61.410 62.300 0.007 0.000 1.006 203 V CB 2.003 33.825 31.823 -0.002 0.000 1.058 203 V HN 0.583 nan 8.190 nan 0.000 0.440 204 V N 2.580 122.487 119.914 -0.012 0.000 2.417 204 V HA 0.968 5.088 4.120 0.000 0.000 0.291 204 V C 0.722 176.795 176.094 -0.035 0.000 1.024 204 V CA 0.757 63.046 62.300 -0.019 0.000 0.861 204 V CB 0.613 32.426 31.823 -0.015 0.000 0.985 204 V HN 1.515 nan 8.190 nan 0.000 0.436 205 G N 3.497 112.273 108.800 -0.040 0.000 2.606 205 G HA2 0.396 4.356 3.960 0.000 0.000 0.300 205 G HA3 0.396 4.356 3.960 0.000 0.000 0.300 205 G C -1.528 173.339 174.900 -0.054 0.000 1.360 205 G CA -0.829 44.234 45.100 -0.062 0.000 0.783 205 G HN 0.462 nan 8.290 nan 0.000 0.484 206 N N -0.100 118.558 118.700 -0.070 0.000 2.515 206 N HA 0.630 5.370 4.740 0.000 0.000 0.279 206 N C -0.599 174.888 175.510 -0.039 0.000 1.164 206 N CA 0.151 53.173 53.050 -0.046 0.000 0.982 206 N CB 1.504 39.962 38.487 -0.048 0.000 1.170 206 N HN 0.367 nan 8.380 nan 0.000 0.474 207 T N 1.112 115.660 114.554 -0.010 0.000 2.840 207 T HA 0.312 4.662 4.350 0.000 0.000 0.287 207 T C -0.011 174.706 174.700 0.028 0.000 0.991 207 T CA -0.530 61.569 62.100 -0.001 0.000 0.964 207 T CB 0.841 69.708 68.868 -0.003 0.000 0.954 207 T HN 0.338 nan 8.240 nan 0.000 0.438 208 M N 3.527 123.153 119.600 0.042 0.000 2.180 208 M HA 0.494 4.974 4.480 0.000 0.000 0.358 208 M C -0.519 175.827 176.300 0.077 0.000 1.233 208 M CA -0.444 54.910 55.300 0.090 0.000 1.114 208 M CB 0.267 32.953 32.600 0.143 0.000 1.594 208 M HN 0.721 nan 8.290 nan 0.000 0.467 209 C N 5.919 125.269 119.300 0.084 0.000 2.281 209 C HA 0.781 5.241 4.460 0.000 0.000 0.325 209 C C 0.345 175.391 174.990 0.093 0.000 1.282 209 C CA -0.171 58.891 59.018 0.073 0.000 1.640 209 C CB 0.189 27.963 27.740 0.058 0.000 2.288 209 C HN 0.962 nan 8.230 nan 0.000 0.507 210 T N 3.489 118.095 114.554 0.087 0.000 2.940 210 T HA 0.418 4.768 4.350 0.000 0.000 0.288 210 T C 0.731 175.486 174.700 0.091 0.000 1.033 210 T CA -0.765 61.388 62.100 0.088 0.000 1.033 210 T CB 1.400 70.316 68.868 0.080 0.000 1.079 210 T HN 0.617 nan 8.240 nan 0.000 0.496 211 L N 0.641 121.917 121.223 0.088 0.000 2.007 211 L HA 0.281 4.621 4.340 0.000 0.000 0.205 211 L C 0.322 177.253 176.870 0.102 0.000 1.073 211 L CA 1.884 56.780 54.840 0.093 0.000 0.744 211 L CB -0.469 41.639 42.059 0.081 0.000 0.898 211 L HN 0.721 nan 8.230 nan 0.000 0.435 212 D N -2.682 117.782 120.400 0.107 0.000 2.442 212 D HA 0.156 4.797 4.640 0.000 0.000 0.254 212 D C 0.183 176.583 176.300 0.167 0.000 1.069 212 D CA -0.295 53.792 54.000 0.145 0.000 1.017 212 D CB 1.510 42.395 40.800 0.143 0.000 1.172 212 D HN 0.047 nan 8.370 nan 0.000 0.561 213 F N -0.470 119.484 119.950 0.008 0.000 2.514 213 F HA 0.089 4.616 4.527 0.000 0.000 0.281 213 F C 1.292 176.994 175.800 -0.164 0.000 1.060 213 F CA 0.535 58.465 58.000 -0.117 0.000 1.397 213 F CB 0.149 39.010 39.000 -0.233 0.000 1.129 213 F HN 0.275 nan 8.300 nan 0.000 0.620 214 Y N 1.236 121.660 120.300 0.207 0.000 2.256 214 Y HA 0.006 4.556 4.550 0.000 0.000 0.267 214 Y C 2.495 178.453 175.900 0.097 0.000 1.069 214 Y CA 1.768 59.941 58.100 0.122 0.000 1.070 214 Y CB -0.970 37.602 38.460 0.187 0.000 1.020 214 Y HN -0.099 nan 8.280 nan 0.000 0.476 215 E N -0.328 120.059 120.200 0.312 0.000 2.204 215 E HA -0.106 4.244 4.350 0.000 0.000 0.194 215 E C 2.263 178.937 176.600 0.123 0.000 0.989 215 E CA 0.764 57.336 56.400 0.287 0.000 0.824 215 E CB -0.417 29.443 29.700 0.266 0.000 0.756 215 E HN 0.606 nan 8.360 nan 0.000 0.477 216 G N 0.917 109.775 108.800 0.096 0.000 2.470 216 G HA2 -0.242 3.718 3.960 0.000 0.000 0.220 216 G HA3 -0.242 3.718 3.960 0.000 0.000 0.220 216 G C 1.244 176.142 174.900 -0.004 0.000 1.121 216 G CA 0.359 45.481 45.100 0.036 0.000 0.766 216 G HN 0.205 nan 8.290 nan 0.000 0.553 217 Q N -0.949 118.830 119.800 -0.036 0.000 2.135 217 Q HA 0.335 4.675 4.340 0.000 0.000 0.222 217 Q C 1.193 177.166 176.000 -0.046 0.000 0.808 217 Q CA 0.098 55.867 55.803 -0.057 0.000 1.049 217 Q CB 1.091 29.721 28.738 -0.180 0.000 1.168 217 Q HN 0.362 nan 8.270 nan 0.000 0.483 218 G N 2.119 110.884 108.800 -0.059 0.000 2.198 218 G HA2 -0.318 3.643 3.960 0.000 0.000 0.260 218 G HA3 -0.318 3.643 3.960 0.000 0.000 0.260 218 G C -0.007 175.001 174.900 0.178 0.000 1.025 218 G CA 0.060 45.098 45.100 -0.104 0.000 0.769 218 G HN 0.218 nan 8.290 nan 0.000 0.507 219 R N -1.019 119.588 120.500 0.179 0.000 2.679 219 R HA 0.473 4.814 4.340 0.000 0.000 0.269 219 R C 1.342 177.798 176.300 0.261 0.000 1.076 219 R CA -0.196 56.007 56.100 0.171 0.000 1.160 219 R CB 0.414 30.778 30.300 0.107 0.000 1.054 219 R HN 0.235 nan 8.270 nan 0.000 0.507 220 L N 1.485 122.810 121.223 0.169 0.000 2.667 220 L HA 0.070 4.410 4.340 0.000 0.000 0.232 220 L C 0.450 177.355 176.870 0.059 0.000 1.138 220 L CA 0.139 55.027 54.840 0.080 0.000 0.921 220 L CB 0.021 42.119 42.059 0.065 0.000 1.180 220 L HN 0.689 nan 8.230 nan 0.000 0.487 221 D N -1.080 119.402 120.400 0.138 0.000 2.501 221 D HA 0.105 4.745 4.640 0.000 0.000 0.224 221 D C 0.817 177.115 176.300 -0.002 0.000 1.202 221 D CA -0.139 53.925 54.000 0.106 0.000 0.829 221 D CB 0.172 41.074 40.800 0.169 0.000 1.023 221 D HN 0.017 nan 8.370 nan 0.000 0.499 222 G N -0.079 108.692 108.800 -0.049 0.000 2.616 222 G HA2 0.412 4.372 3.960 0.000 0.000 0.268 222 G HA3 0.412 4.372 3.960 0.000 0.000 0.268 222 G C 1.056 175.811 174.900 -0.243 0.000 1.213 222 G CA -0.197 44.678 45.100 -0.375 0.000 0.926 222 G HN 0.154 nan 8.290 nan 0.000 0.523 223 A N -0.729 121.937 122.820 -0.258 0.000 2.015 223 A HA 0.220 4.540 4.320 0.000 0.000 0.219 223 A C 1.023 178.549 177.584 -0.097 0.000 1.163 223 A CA 0.751 52.701 52.037 -0.144 0.000 0.646 223 A CB -0.341 18.587 19.000 -0.120 0.000 0.806 223 A HN 0.412 nan 8.150 nan 0.000 0.448 224 L N -1.611 119.561 121.223 -0.085 0.000 2.365 224 L HA 0.552 4.892 4.340 0.000 0.000 0.273 224 L C -1.000 175.818 176.870 -0.087 0.000 1.000 224 L CA -0.758 54.043 54.840 -0.065 0.000 0.819 224 L CB 2.035 44.078 42.059 -0.027 0.000 1.284 224 L HN 0.149 nan 8.230 nan 0.000 0.418 225 C N 1.367 120.577 119.300 -0.151 0.000 2.705 225 C HA 0.354 4.814 4.460 0.000 0.000 0.369 225 C C 0.981 175.743 174.990 -0.380 0.000 1.069 225 C CA -0.333 58.483 59.018 -0.337 0.000 1.260 225 C CB 1.049 28.564 27.740 -0.375 0.000 1.764 225 C HN 0.953 nan 8.230 nan 0.000 0.469 226 S N 3.028 118.489 115.700 -0.398 0.000 2.556 226 S HA 0.323 4.794 4.470 0.000 0.000 0.216 226 S C -0.109 174.444 174.600 -0.079 0.000 0.970 226 S CA -0.093 58.022 58.200 -0.143 0.000 0.912 226 S CB -0.276 62.946 63.200 0.038 0.000 0.790 226 S HN 1.022 nan 8.310 nan 0.000 0.504 227 Y N -0.407 119.891 120.300 -0.004 0.000 2.644 227 Y HA 0.788 5.338 4.550 0.000 0.000 0.338 227 Y C -0.173 175.730 175.900 0.005 0.000 1.119 227 Y CA -1.201 56.896 58.100 -0.004 0.000 1.060 227 Y CB 0.326 38.778 38.460 -0.013 0.000 1.294 227 Y HN 0.032 nan 8.280 nan 0.000 0.472 228 T N -2.722 111.957 114.554 0.210 0.000 2.918 228 T HA 0.222 4.572 4.350 0.000 0.000 0.283 228 T C 0.784 175.598 174.700 0.191 0.000 1.001 228 T CA -0.114 62.063 62.100 0.128 0.000 1.041 228 T CB 1.739 70.657 68.868 0.084 0.000 1.028 228 T HN 0.981 nan 8.240 nan 0.000 0.511 229 E N 1.104 121.376 120.200 0.120 0.000 2.086 229 E HA -0.265 4.085 4.350 0.000 0.000 0.200 229 E C 1.855 178.514 176.600 0.100 0.000 1.012 229 E CA 1.640 58.108 56.400 0.113 0.000 0.812 229 E CB -0.102 29.639 29.700 0.068 0.000 0.743 229 E HN 0.717 nan 8.360 nan 0.000 0.453 230 K N 0.123 120.571 120.400 0.079 0.000 2.063 230 K HA -0.180 4.140 4.320 0.000 0.000 0.208 230 K C 1.928 178.574 176.600 0.077 0.000 1.048 230 K CA 1.643 57.969 56.287 0.065 0.000 0.928 230 K CB -0.101 32.429 32.500 0.051 0.000 0.713 230 K HN 0.197 nan 8.250 nan 0.000 0.442 231 D N 0.850 121.309 120.400 0.097 0.000 2.117 231 D HA -0.144 4.496 4.640 0.000 0.000 0.198 231 D C 1.828 178.172 176.300 0.073 0.000 0.982 231 D CA 1.366 55.418 54.000 0.087 0.000 0.828 231 D CB -0.025 40.833 40.800 0.097 0.000 0.967 231 D HN 0.246 nan 8.370 nan 0.000 0.464 232 K N 0.855 121.304 120.400 0.082 0.000 2.097 232 K HA -0.155 4.165 4.320 0.000 0.000 0.205 232 K C 2.040 178.700 176.600 0.101 0.000 1.050 232 K CA 1.147 57.462 56.287 0.046 0.000 0.938 232 K CB -0.558 31.976 32.500 0.056 0.000 0.718 232 K HN -0.083 nan 8.250 nan 0.000 0.442 233 Q N 0.642 120.490 119.800 0.081 0.000 2.096 233 Q HA -0.019 4.321 4.340 0.000 0.000 0.204 233 Q C 2.128 178.157 176.000 0.048 0.000 0.982 233 Q CA 2.219 58.053 55.803 0.051 0.000 0.850 233 Q CB -0.610 28.149 28.738 0.035 0.000 0.901 233 Q HN 0.496 nan 8.270 nan 0.000 0.422 234 A N -0.822 122.040 122.820 0.070 0.000 1.902 234 A HA -0.204 4.116 4.320 0.000 0.000 0.217 234 A C 1.978 179.624 177.584 0.103 0.000 1.181 234 A CA 1.541 53.621 52.037 0.072 0.000 0.623 234 A CB -1.072 17.977 19.000 0.081 0.000 0.818 234 A HN 0.619 nan 8.150 nan 0.000 0.443 235 Y N 0.591 120.903 120.300 0.021 0.000 2.145 235 Y HA -0.156 4.394 4.550 0.000 0.000 0.286 235 Y C 1.963 177.901 175.900 0.063 0.000 1.145 235 Y CA 1.804 59.941 58.100 0.060 0.000 1.148 235 Y CB -0.367 38.099 38.460 0.010 0.000 0.981 235 Y HN 0.215 nan 8.280 nan 0.000 0.507 236 L N -0.089 121.115 121.223 -0.032 0.000 2.083 236 L HA -0.211 4.129 4.340 0.000 0.000 0.209 236 L C 2.452 179.235 176.870 -0.146 0.000 1.083 236 L CA 1.483 56.251 54.840 -0.121 0.000 0.752 236 L CB -0.576 41.467 42.059 -0.026 0.000 0.899 236 L HN 0.215 nan 8.230 nan 0.000 0.433 237 E N 0.262 120.409 120.200 -0.089 0.000 2.110 237 E HA -0.193 4.157 4.350 0.000 0.000 0.193 237 E C 2.293 178.831 176.600 -0.103 0.000 0.988 237 E CA 1.368 57.724 56.400 -0.074 0.000 0.804 237 E CB -0.146 29.527 29.700 -0.045 0.000 0.745 237 E HN 0.501 nan 8.360 nan 0.000 0.458 238 A N 1.509 124.239 122.820 -0.150 0.000 1.929 238 A HA 0.005 4.325 4.320 0.000 0.000 0.216 238 A C 2.439 179.660 177.584 -0.605 0.000 1.176 238 A CA 1.664 53.593 52.037 -0.179 0.000 0.628 238 A CB -0.476 18.543 19.000 0.030 0.000 0.816 238 A HN 0.256 nan 8.150 nan 0.000 0.444 239 A N -1.211 121.033 122.820 -0.961 0.000 1.883 239 A HA -0.183 4.137 4.320 0.000 0.000 0.217 239 A C 2.163 179.312 177.584 -0.726 0.000 1.186 239 A CA 1.763 52.916 52.037 -1.472 0.000 0.624 239 A CB -0.931 17.524 19.000 -0.908 0.000 0.822 239 A HN 0.724 nan 8.150 nan 0.000 0.444 240 Y N 0.451 120.468 120.300 -0.471 0.000 2.145 240 Y HA -0.104 4.446 4.550 0.000 0.000 0.286 240 Y C 2.680 178.429 175.900 -0.252 0.000 1.145 240 Y CA 1.505 59.431 58.100 -0.291 0.000 1.148 240 Y CB -0.417 37.925 38.460 -0.196 0.000 0.981 240 Y HN 0.319 nan 8.280 nan 0.000 0.507 241 A N 0.329 123.094 122.820 -0.093 0.000 1.978 241 A HA -0.132 4.188 4.320 0.000 0.000 0.220 241 A C 2.180 179.644 177.584 -0.200 0.000 1.170 241 A CA 1.662 53.640 52.037 -0.099 0.000 0.636 241 A CB -1.342 17.631 19.000 -0.044 0.000 0.810 241 A HN 0.575 nan 8.150 nan 0.000 0.448 242 A N -2.008 120.629 122.820 -0.304 0.000 2.238 242 A HA 0.417 4.737 4.320 0.000 0.000 0.208 242 A C 1.707 179.144 177.584 -0.245 0.000 1.177 242 A CA 1.181 53.069 52.037 -0.249 0.000 0.804 242 A CB -0.899 17.949 19.000 -0.253 0.000 0.823 242 A HN 1.865 nan 8.150 nan 0.000 0.482 243 G N -1.906 106.692 108.800 -0.336 0.000 2.176 243 G HA2 -0.190 3.770 3.960 0.000 0.000 0.232 243 G HA3 -0.190 3.770 3.960 0.000 0.000 0.232 243 G C 0.161 174.881 174.900 -0.300 0.000 0.986 243 G CA -0.018 44.895 45.100 -0.311 0.000 0.643 243 G HN 0.719 nan 8.290 nan 0.000 0.522 244 V N 1.846 121.563 119.914 -0.328 0.000 2.508 244 V HA 0.408 4.528 4.120 0.000 0.000 0.281 244 V C 1.432 177.403 176.094 -0.205 0.000 1.041 244 V CA 0.097 62.259 62.300 -0.229 0.000 1.016 244 V CB 1.366 33.041 31.823 -0.247 0.000 0.984 244 V HN 0.327 nan 8.190 nan 0.000 0.478 245 R N 2.894 123.321 120.500 -0.122 0.000 2.394 245 R HA 0.241 4.581 4.340 0.000 0.000 0.220 245 R C 0.186 176.474 176.300 -0.019 0.000 0.887 245 R CA 0.083 56.150 56.100 -0.056 0.000 1.034 245 R CB 0.274 30.537 30.300 -0.063 0.000 1.179 245 R HN 0.891 nan 8.270 nan 0.000 0.561 246 N N 0.097 118.779 118.700 -0.029 0.000 2.825 246 N HA 0.308 5.048 4.740 0.000 0.000 0.253 246 N C -1.064 174.440 175.510 -0.009 0.000 1.426 246 N CA -0.662 52.377 53.050 -0.018 0.000 0.851 246 N CB 1.446 39.920 38.487 -0.022 0.000 1.470 246 N HN -0.154 nan 8.380 nan 0.000 0.517 247 I N 0.062 120.630 120.570 -0.003 0.000 2.499 247 I HA 0.419 4.589 4.170 0.000 0.000 0.288 247 I C -0.552 175.576 176.117 0.018 0.000 1.048 247 I CA -0.558 60.748 61.300 0.011 0.000 1.062 247 I CB 1.880 39.882 38.000 0.003 0.000 1.238 247 I HN 0.779 nan 8.210 nan 0.000 0.426 248 E N 5.024 125.243 120.200 0.031 0.000 2.350 248 E HA 0.578 4.928 4.350 0.000 0.000 0.243 248 E C -0.673 175.961 176.600 0.057 0.000 0.959 248 E CA -0.763 55.664 56.400 0.046 0.000 0.883 248 E CB 1.299 31.015 29.700 0.025 0.000 1.820 248 E HN 0.465 nan 8.360 nan 0.000 0.441 249 M N -0.663 118.969 119.600 0.053 0.000 2.340 249 M HA 0.350 4.830 4.480 0.000 0.000 0.345 249 M C -0.191 176.113 176.300 0.006 0.000 1.008 249 M CA 0.266 55.599 55.300 0.056 0.000 0.987 249 M CB 0.719 33.374 32.600 0.092 0.000 1.598 249 M HN 0.514 nan 8.290 nan 0.000 0.569 250 E N -1.003 119.171 120.200 -0.043 0.000 2.665 250 E HA 0.068 4.418 4.350 0.000 0.000 0.225 250 E C 1.673 178.201 176.600 -0.120 0.000 0.922 250 E CA 0.361 56.686 56.400 -0.126 0.000 1.242 250 E CB 0.529 30.069 29.700 -0.267 0.000 1.197 250 E HN 0.302 nan 8.360 nan 0.000 0.581 251 S N 0.358 116.015 115.700 -0.072 0.000 2.382 251 S HA -0.227 4.243 4.470 0.000 0.000 0.228 251 S C 2.126 176.730 174.600 0.007 0.000 1.027 251 S CA 1.422 59.612 58.200 -0.017 0.000 0.991 251 S CB -0.453 62.744 63.200 -0.005 0.000 0.823 251 S HN 0.248 nan 8.310 nan 0.000 0.469 252 S N 1.524 117.191 115.700 -0.056 0.000 2.348 252 S HA -0.053 4.417 4.470 0.000 0.000 0.221 252 S C 1.924 176.277 174.600 -0.412 0.000 1.033 252 S CA 1.042 59.179 58.200 -0.104 0.000 1.010 252 S CB -1.196 62.030 63.200 0.043 0.000 0.891 252 S HN 0.434 nan 8.310 nan 0.000 0.442 253 V N 0.814 120.278 119.914 -0.749 0.000 2.427 253 V HA -0.017 4.103 4.120 0.000 0.000 0.248 253 V C 2.018 177.856 176.094 -0.427 0.000 1.051 253 V CA 1.973 63.638 62.300 -1.059 0.000 1.048 253 V CB -0.874 30.350 31.823 -0.999 0.000 0.666 253 V HN 0.564 nan 8.190 nan 0.000 0.456 254 F N 1.566 121.294 119.950 -0.370 0.000 2.069 254 F HA -0.153 4.374 4.527 0.000 0.000 0.298 254 F C 2.241 177.922 175.800 -0.197 0.000 1.113 254 F CA 2.243 60.095 58.000 -0.248 0.000 1.214 254 F CB -0.844 38.034 39.000 -0.203 0.000 0.978 254 F HN 0.195 nan 8.300 nan 0.000 0.474 255 A N 0.578 123.316 122.820 -0.138 0.000 1.858 255 A HA -0.078 4.242 4.320 0.000 0.000 0.216 255 A C 2.454 179.909 177.584 -0.214 0.000 1.190 255 A CA 2.106 54.028 52.037 -0.192 0.000 0.617 255 A CB -1.697 17.281 19.000 -0.038 0.000 0.827 255 A HN 0.580 nan 8.150 nan 0.000 0.443 256 A N -0.353 122.361 122.820 -0.177 0.000 1.873 256 A HA -0.220 4.100 4.320 0.000 0.000 0.218 256 A C 2.327 179.821 177.584 -0.152 0.000 1.193 256 A CA 2.184 54.154 52.037 -0.111 0.000 0.629 256 A CB -0.629 18.356 19.000 -0.025 0.000 0.826 256 A HN 0.559 nan 8.150 nan 0.000 0.447 257 M N -1.247 118.215 119.600 -0.229 0.000 2.099 257 M HA -0.152 4.328 4.480 0.000 0.000 0.262 257 M C 2.479 178.620 176.300 -0.266 0.000 1.067 257 M CA 1.378 56.532 55.300 -0.244 0.000 1.124 257 M CB -0.751 31.671 32.600 -0.296 0.000 1.353 257 M HN 0.557 nan 8.290 nan 0.000 0.410 258 C N 0.580 119.662 119.300 -0.364 0.000 2.432 258 C HA -0.130 4.330 4.460 0.000 0.000 0.277 258 C C 3.316 178.160 174.990 -0.243 0.000 1.249 258 C CA 1.563 60.362 59.018 -0.365 0.000 1.725 258 C CB -1.111 26.270 27.740 -0.598 0.000 2.028 258 C HN 0.702 nan 8.230 nan 0.000 0.477 259 S N 2.070 117.642 115.700 -0.214 0.000 2.368 259 S HA -0.131 4.339 4.470 0.000 0.000 0.225 259 S C 2.050 176.584 174.600 -0.110 0.000 1.030 259 S CA 1.497 59.614 58.200 -0.138 0.000 0.999 259 S CB -0.748 62.386 63.200 -0.110 0.000 0.844 259 S HN 0.626 nan 8.310 nan 0.000 0.459 260 A N 0.528 123.281 122.820 -0.112 0.000 1.948 260 A HA -0.110 4.210 4.320 0.000 0.000 0.220 260 A C 2.194 179.720 177.584 -0.097 0.000 1.177 260 A CA 1.664 53.646 52.037 -0.092 0.000 0.636 260 A CB -1.326 17.620 19.000 -0.089 0.000 0.815 260 A HN 0.730 nan 8.150 nan 0.000 0.449 261 C N -1.283 117.945 119.300 -0.120 0.000 2.780 261 C HA 0.515 4.975 4.460 0.000 0.000 0.287 261 C C 1.723 176.660 174.990 -0.088 0.000 1.288 261 C CA -0.096 58.855 59.018 -0.112 0.000 1.713 261 C CB -1.053 26.603 27.740 -0.139 0.000 1.955 261 C HN 1.143 nan 8.230 nan 0.000 0.613 262 G N 1.070 109.820 108.800 -0.083 0.000 2.160 262 G HA2 -0.220 3.740 3.960 0.000 0.000 0.244 262 G HA3 -0.220 3.740 3.960 0.000 0.000 0.244 262 G C -0.384 174.476 174.900 -0.066 0.000 1.022 262 G CA -0.093 44.969 45.100 -0.063 0.000 0.741 262 G HN 0.431 nan 8.290 nan 0.000 0.508 263 L N -0.002 121.165 121.223 -0.094 0.000 2.325 263 L HA 0.530 4.870 4.340 0.000 0.000 0.279 263 L C 0.711 177.524 176.870 -0.096 0.000 1.054 263 L CA -0.466 54.317 54.840 -0.094 0.000 0.804 263 L CB 1.503 43.489 42.059 -0.122 0.000 1.200 263 L HN 0.274 nan 8.230 nan 0.000 0.436 264 Q N 2.202 121.964 119.800 -0.062 0.000 2.314 264 Q HA 0.673 5.013 4.340 0.000 0.000 0.257 264 Q C -0.555 175.424 176.000 -0.035 0.000 0.975 264 Q CA -0.323 55.457 55.803 -0.039 0.000 0.933 264 Q CB 1.311 30.050 28.738 0.002 0.000 1.195 264 Q HN 0.714 nan 8.270 nan 0.000 0.426 265 A N 1.962 124.742 122.820 -0.067 0.000 2.380 265 A HA 0.942 5.262 4.320 0.000 0.000 0.315 265 A C -1.131 176.488 177.584 0.058 0.000 1.101 265 A CA -0.444 51.562 52.037 -0.053 0.000 0.771 265 A CB 1.628 20.407 19.000 -0.369 0.000 1.287 265 A HN 0.729 nan 8.150 nan 0.000 0.436 266 A N 0.353 123.289 122.820 0.193 0.000 2.587 266 A HA 0.739 5.059 4.320 0.000 0.000 0.293 266 A C -1.439 176.255 177.584 0.184 0.000 1.087 266 A CA -0.464 51.660 52.037 0.144 0.000 0.692 266 A CB 1.400 20.403 19.000 0.006 0.000 1.291 266 A HN 1.394 nan 8.150 nan 0.000 0.407 267 V N 0.835 120.790 119.914 0.067 0.000 2.487 267 V HA 0.594 4.714 4.120 0.000 0.000 0.298 267 V C -0.816 175.243 176.094 -0.058 0.000 1.028 267 V CA -0.513 61.760 62.300 -0.046 0.000 0.860 267 V CB 1.558 33.352 31.823 -0.048 0.000 0.991 267 V HN 0.708 nan 8.190 nan 0.000 0.427 268 V N 3.935 123.798 119.914 -0.086 0.000 2.409 268 V HA 0.470 4.590 4.120 0.000 0.000 0.290 268 V C -0.371 175.674 176.094 -0.082 0.000 1.017 268 V CA -0.301 61.959 62.300 -0.067 0.000 0.841 268 V CB 1.519 33.311 31.823 -0.053 0.000 1.003 268 V HN 0.999 nan 8.190 nan 0.000 0.426 269 C N 3.889 123.145 119.300 -0.073 0.000 2.614 269 C HA 0.766 5.226 4.460 0.000 0.000 0.320 269 C C 0.163 175.099 174.990 -0.090 0.000 1.200 269 C CA -0.731 58.241 59.018 -0.078 0.000 1.700 269 C CB 2.015 29.719 27.740 -0.061 0.000 2.275 269 C HN 0.674 nan 8.230 nan 0.000 0.492 270 V N 2.596 122.449 119.914 -0.102 0.000 2.612 270 V HA 0.694 4.814 4.120 0.000 0.000 0.301 270 V C 0.325 176.362 176.094 -0.096 0.000 1.046 270 V CA 0.058 62.277 62.300 -0.135 0.000 0.946 270 V CB 2.212 33.931 31.823 -0.172 0.000 1.003 270 V HN 1.076 nan 8.190 nan 0.000 0.459 271 T N 4.833 119.314 114.554 -0.120 0.000 2.817 271 T HA 0.422 4.772 4.350 0.000 0.000 0.293 271 T C 0.770 175.427 174.700 -0.072 0.000 0.964 271 T CA -0.528 61.524 62.100 -0.081 0.000 1.085 271 T CB 1.065 69.885 68.868 -0.080 0.000 0.921 271 T HN 0.538 nan 8.240 nan 0.000 0.502 272 L N 2.556 123.784 121.223 0.008 0.000 2.554 272 L HA 0.415 4.755 4.340 0.000 0.000 0.225 272 L C 0.583 177.508 176.870 0.091 0.000 1.104 272 L CA 0.040 54.931 54.840 0.086 0.000 0.866 272 L CB -0.299 41.819 42.059 0.097 0.000 1.047 272 L HN 0.697 nan 8.230 nan 0.000 0.468 273 L N -4.551 116.695 121.223 0.039 0.000 2.838 273 L HA 0.543 4.883 4.340 0.000 0.000 0.266 273 L C -1.484 175.388 176.870 0.004 0.000 1.040 273 L CA -0.980 53.881 54.840 0.035 0.000 0.906 273 L CB 1.818 43.902 42.059 0.042 0.000 1.501 273 L HN -0.296 nan 8.230 nan 0.000 0.407 274 N N 1.014 119.715 118.700 0.001 0.000 2.457 274 N HA 0.349 5.089 4.740 0.000 0.000 0.250 274 N C 0.404 175.905 175.510 -0.015 0.000 0.982 274 N CA -0.505 52.537 53.050 -0.014 0.000 0.941 274 N CB 1.242 39.716 38.487 -0.022 0.000 1.120 274 N HN 0.609 nan 8.380 nan 0.000 0.505 275 R N 2.976 123.464 120.500 -0.019 0.000 2.237 275 R HA 0.035 4.375 4.340 0.000 0.000 0.219 275 R C 1.199 177.488 176.300 -0.018 0.000 1.080 275 R CA 0.511 56.600 56.100 -0.018 0.000 0.995 275 R CB -0.309 29.976 30.300 -0.025 0.000 0.875 275 R HN 0.640 nan 8.270 nan 0.000 0.462 276 L N 0.414 121.615 121.223 -0.036 0.000 2.456 276 L HA -0.084 4.256 4.340 0.000 0.000 0.224 276 L C 1.451 178.302 176.870 -0.031 0.000 1.148 276 L CA 1.087 55.899 54.840 -0.047 0.000 0.825 276 L CB -0.193 41.809 42.059 -0.094 0.000 0.937 276 L HN 0.150 nan 8.230 nan 0.000 0.450 277 E N -0.368 119.820 120.200 -0.020 0.000 2.481 277 E HA 0.268 4.618 4.350 0.000 0.000 0.198 277 E C 0.812 177.415 176.600 0.006 0.000 1.027 277 E CA 0.318 56.714 56.400 -0.008 0.000 0.900 277 E CB 0.690 30.387 29.700 -0.005 0.000 0.993 277 E HN 0.438 nan 8.360 nan 0.000 0.482 278 G N 0.860 109.665 108.800 0.010 0.000 2.347 278 G HA2 -0.113 3.847 3.960 0.000 0.000 0.341 278 G HA3 -0.113 3.847 3.960 0.000 0.000 0.341 278 G C -0.965 173.948 174.900 0.021 0.000 1.287 278 G CA -0.487 44.626 45.100 0.022 0.000 0.984 278 G HN 0.001 nan 8.290 nan 0.000 0.526 279 D N 0.011 120.432 120.400 0.034 0.000 2.454 279 D HA 0.152 4.792 4.640 0.000 0.000 0.214 279 D C 0.898 177.229 176.300 0.051 0.000 1.088 279 D CA 0.717 54.734 54.000 0.029 0.000 0.855 279 D CB 0.727 41.554 40.800 0.045 0.000 1.025 279 D HN 0.512 nan 8.370 nan 0.000 0.502 280 Q N 0.370 120.207 119.800 0.063 0.000 2.297 280 Q HA 0.516 4.856 4.340 0.000 0.000 0.268 280 Q C -0.141 175.898 176.000 0.064 0.000 1.045 280 Q CA -0.783 55.067 55.803 0.078 0.000 0.861 280 Q CB 2.680 31.471 28.738 0.088 0.000 1.344 280 Q HN 0.000 nan 8.270 nan 0.000 0.452 281 I N 1.898 122.510 120.570 0.070 0.000 2.421 281 I HA -0.069 4.101 4.170 0.000 0.000 0.291 281 I C 1.368 177.516 176.117 0.051 0.000 1.089 281 I CA 0.191 61.531 61.300 0.066 0.000 1.354 281 I CB 0.661 38.704 38.000 0.072 0.000 1.413 281 I HN 0.748 nan 8.210 nan 0.000 0.513 282 S N 2.690 118.420 115.700 0.050 0.000 2.489 282 S HA 0.013 4.483 4.470 0.000 0.000 0.228 282 S C 0.929 175.547 174.600 0.029 0.000 0.995 282 S CA -0.268 57.954 58.200 0.037 0.000 0.934 282 S CB -0.065 63.156 63.200 0.036 0.000 0.771 282 S HN 0.570 nan 8.310 nan 0.000 0.522 283 S N 4.434 120.156 115.700 0.037 0.000 2.546 283 S HA 0.270 4.740 4.470 0.000 0.000 0.290 283 S C -2.242 172.335 174.600 -0.038 0.000 1.290 283 S CA -0.689 57.510 58.200 -0.001 0.000 1.069 283 S CB 0.163 63.361 63.200 -0.003 0.000 0.846 283 S HN 0.401 nan 8.310 nan 0.000 0.495 284 P HA 0.139 nan 4.420 nan 0.000 0.268 284 P C 0.919 178.169 177.300 -0.084 0.000 1.208 284 P CA -0.385 62.681 63.100 -0.057 0.000 0.777 284 P CB 0.492 32.159 31.700 -0.056 0.000 0.875 285 R N 1.578 122.043 120.500 -0.059 0.000 2.120 285 R HA -0.112 4.228 4.340 0.000 0.000 0.234 285 R C 1.416 177.665 176.300 -0.085 0.000 1.123 285 R CA 1.175 57.238 56.100 -0.061 0.000 0.975 285 R CB -0.581 29.698 30.300 -0.034 0.000 0.866 285 R HN 0.503 nan 8.270 nan 0.000 0.446 286 N N 0.368 119.018 118.700 -0.083 0.000 2.166 286 N HA -0.113 4.627 4.740 0.000 0.000 0.186 286 N C 1.862 177.284 175.510 -0.147 0.000 1.019 286 N CA 0.870 53.867 53.050 -0.089 0.000 0.856 286 N CB -0.275 38.173 38.487 -0.064 0.000 0.993 286 N HN -0.017 nan 8.380 nan 0.000 0.426 287 V N 1.085 120.872 119.914 -0.212 0.000 2.358 287 V HA -0.154 3.966 4.120 0.000 0.000 0.246 287 V C 2.316 178.037 176.094 -0.623 0.000 1.047 287 V CA 0.950 63.005 62.300 -0.410 0.000 1.035 287 V CB -0.461 31.110 31.823 -0.419 0.000 0.658 287 V HN 0.197 nan 8.190 nan 0.000 0.452 288 L N 0.109 121.094 121.223 -0.396 0.000 2.083 288 L HA -0.133 4.207 4.340 0.000 0.000 0.209 288 L C 2.668 179.456 176.870 -0.136 0.000 1.083 288 L CA 2.265 56.949 54.840 -0.259 0.000 0.752 288 L CB -0.600 41.403 42.059 -0.094 0.000 0.899 288 L HN 0.362 nan 8.230 nan 0.000 0.433 289 S N -0.672 114.956 115.700 -0.120 0.000 2.370 289 S HA -0.273 4.197 4.470 0.000 0.000 0.226 289 S C 2.042 176.613 174.600 -0.047 0.000 1.033 289 S CA 1.559 59.721 58.200 -0.064 0.000 1.011 289 S CB -0.394 62.772 63.200 -0.058 0.000 0.852 289 S HN 0.664 nan 8.310 nan 0.000 0.457 290 E N 0.117 120.268 120.200 -0.082 0.000 2.077 290 E HA -0.159 4.191 4.350 0.000 0.000 0.193 290 E C 1.748 178.398 176.600 0.082 0.000 0.989 290 E CA 1.755 58.146 56.400 -0.015 0.000 0.800 290 E CB -0.734 28.951 29.700 -0.026 0.000 0.746 290 E HN 0.678 nan 8.360 nan 0.000 0.452 291 Y N 1.026 121.291 120.300 -0.058 0.000 2.165 291 Y HA -0.133 4.418 4.550 0.000 0.000 0.286 291 Y C 2.366 178.195 175.900 -0.118 0.000 1.155 291 Y CA 1.425 59.465 58.100 -0.099 0.000 1.164 291 Y CB -1.082 37.334 38.460 -0.072 0.000 0.978 291 Y HN 0.244 nan 8.280 nan 0.000 0.513 292 Q N -0.494 119.356 119.800 0.084 0.000 2.291 292 Q HA -0.197 4.143 4.340 0.000 0.000 0.206 292 Q C 2.212 178.205 176.000 -0.011 0.000 0.976 292 Q CA 1.271 57.086 55.803 0.019 0.000 0.875 292 Q CB -0.100 28.645 28.738 0.011 0.000 0.927 292 Q HN 0.409 nan 8.270 nan 0.000 0.450 293 Q N 0.780 120.574 119.800 -0.009 0.000 2.424 293 Q HA -0.045 4.295 4.340 0.000 0.000 0.204 293 Q C 1.336 177.311 176.000 -0.043 0.000 0.933 293 Q CA 0.542 56.343 55.803 -0.004 0.000 0.929 293 Q CB 0.269 29.015 28.738 0.014 0.000 1.037 293 Q HN 0.354 nan 8.270 nan 0.000 0.511 294 R N 0.519 120.920 120.500 -0.164 0.000 2.073 294 R HA -0.086 4.254 4.340 0.000 0.000 0.234 294 R C -0.586 175.532 176.300 -0.303 0.000 1.134 294 R CA 1.599 57.430 56.100 -0.449 0.000 0.952 294 R CB -1.102 28.617 30.300 -0.969 0.000 0.850 294 R HN 0.279 nan 8.270 nan 0.000 0.433 295 P HA -0.202 nan 4.420 nan 0.000 0.216 295 P C 1.122 178.456 177.300 0.057 0.000 1.153 295 P CA 1.164 64.225 63.100 -0.065 0.000 0.848 295 P CB -0.039 31.611 31.700 -0.083 0.000 0.787 296 Q N 0.052 119.905 119.800 0.088 0.000 2.077 296 Q HA -0.298 4.042 4.340 0.000 0.000 0.206 296 Q C 2.361 178.518 176.000 0.261 0.000 0.989 296 Q CA 1.844 57.802 55.803 0.259 0.000 0.853 296 Q CB -0.303 28.570 28.738 0.225 0.000 0.907 296 Q HN -0.103 nan 8.270 nan 0.000 0.418 297 R N 0.342 120.953 120.500 0.186 0.000 2.080 297 R HA -0.164 4.176 4.340 0.000 0.000 0.236 297 R C 2.174 178.644 176.300 0.284 0.000 1.137 297 R CA 1.688 57.917 56.100 0.216 0.000 0.943 297 R CB -1.056 29.395 30.300 0.250 0.000 0.846 297 R HN 0.431 nan 8.270 nan 0.000 0.431 298 L N -0.095 121.331 121.223 0.338 0.000 2.012 298 L HA -0.086 4.254 4.340 0.000 0.000 0.210 298 L C 2.106 179.179 176.870 0.338 0.000 1.073 298 L CA 1.704 56.749 54.840 0.342 0.000 0.748 298 L CB -0.557 41.709 42.059 0.345 0.000 0.891 298 L HN 0.134 nan 8.230 nan 0.000 0.431 299 V N -0.532 119.566 119.914 0.306 0.000 2.488 299 V HA -0.173 3.947 4.120 0.000 0.000 0.246 299 V C 2.666 179.005 176.094 0.409 0.000 1.046 299 V CA 1.390 63.897 62.300 0.344 0.000 1.053 299 V CB -0.658 31.311 31.823 0.244 0.000 0.679 299 V HN 0.707 nan 8.190 nan 0.000 0.458 300 S N -0.335 115.586 115.700 0.368 0.000 2.368 300 S HA -0.283 4.187 4.470 0.000 0.000 0.225 300 S C 2.013 176.681 174.600 0.113 0.000 1.030 300 S CA 1.665 59.947 58.200 0.137 0.000 0.999 300 S CB -0.818 62.356 63.200 -0.043 0.000 0.844 300 S HN 0.586 nan 8.310 nan 0.000 0.459 301 Y N 1.872 122.218 120.300 0.076 0.000 2.097 301 Y HA -0.127 4.423 4.550 0.000 0.000 0.282 301 Y C 2.128 178.056 175.900 0.047 0.000 1.152 301 Y CA 1.594 59.724 58.100 0.051 0.000 1.136 301 Y CB -0.852 37.655 38.460 0.079 0.000 0.975 301 Y HN 0.296 nan 8.280 nan 0.000 0.498 302 F N 0.323 120.322 119.950 0.080 0.000 2.091 302 F HA -0.302 4.225 4.527 0.000 0.000 0.299 302 F C 2.065 177.763 175.800 -0.169 0.000 1.103 302 F CA 2.056 60.048 58.000 -0.014 0.000 1.228 302 F CB -0.751 38.292 39.000 0.072 0.000 0.984 302 F HN 0.077 nan 8.300 nan 0.000 0.477 303 I N 0.292 120.659 120.570 -0.338 0.000 2.179 303 I HA -0.324 3.846 4.170 0.000 0.000 0.242 303 I C 2.582 178.361 176.117 -0.563 0.000 1.088 303 I CA 1.741 62.614 61.300 -0.713 0.000 1.357 303 I CB -0.619 37.078 38.000 -0.505 0.000 1.051 303 I HN 0.156 nan 8.210 nan 0.000 0.409 304 K N 1.268 121.447 120.400 -0.369 0.000 2.044 304 K HA -0.238 4.082 4.320 0.000 0.000 0.210 304 K C 2.184 178.575 176.600 -0.347 0.000 1.049 304 K CA 1.585 57.684 56.287 -0.314 0.000 0.927 304 K CB 0.038 32.375 32.500 -0.272 0.000 0.713 304 K HN 0.158 nan 8.250 nan 0.000 0.443 305 K N 0.469 120.603 120.400 -0.443 0.000 2.026 305 K HA -0.137 4.184 4.320 0.000 0.000 0.208 305 K C 2.063 178.478 176.600 -0.309 0.000 1.048 305 K CA 1.129 57.193 56.287 -0.373 0.000 0.929 305 K CB -0.116 32.159 32.500 -0.375 0.000 0.713 305 K HN 0.101 nan 8.250 nan 0.000 0.439 306 K N 1.008 121.147 120.400 -0.435 0.000 2.097 306 K HA -0.064 4.256 4.320 0.000 0.000 0.206 306 K C 2.096 178.618 176.600 -0.131 0.000 1.049 306 K CA 1.042 57.147 56.287 -0.304 0.000 0.933 306 K CB -0.227 32.027 32.500 -0.409 0.000 0.717 306 K HN 0.204 nan 8.250 nan 0.000 0.442 307 L N 1.069 122.191 121.223 -0.168 0.000 2.592 307 L HA 0.025 4.365 4.340 0.000 0.000 0.227 307 L C 1.143 177.971 176.870 -0.069 0.000 1.127 307 L CA -0.184 54.617 54.840 -0.063 0.000 0.884 307 L CB 0.013 42.036 42.059 -0.060 0.000 1.065 307 L HN 0.053 nan 8.230 nan 0.000 0.457 308 S N 0.000 115.637 115.700 -0.105 0.000 2.498 308 S HA 0.000 4.470 4.470 0.000 0.000 0.327 308 S CA 0.000 58.150 58.200 -0.083 0.000 1.107 308 S CB 0.000 63.139 63.200 -0.101 0.000 0.593 308 S HN 0.000 nan 8.310 nan 0.000 0.517