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 2x0f_1_B DATA FIRST_RESID 26 DATA SEQUENCE FIETSIPEIT PFNARTSSIK GKRLNLLVPS INQEHMFGGI STALKLFEQF DATA SEQUENCE DNAAFAKRII LTDATPNPKD LQSFKSFKYV MPEEDKDFAL QIVPFNDRYN DATA SEQUENCE RTIPVAKHDI FIATAWWTAY AAQRIVSWQS DTYGIPPNKI LYIIQDFEPG DATA SEQUENCE FYQWSSQYVL AESTYKYRGP QIAVFNSELL KQYFNNKGYN FTDEYFFQPK DATA SEQUENCE INTTLKNYIN DKRQKEKIIL VYGRPSVKRN AFTLIVEALK IFVQKYDRSN DATA SEQUENCE EWKIISVGEK HKDIALGKGI HLNSLGKLTL EDYADLLKRS SIGISLMISP DATA SEQUENCE HPSYPPLEMA HFGLRVITNK YENKDLSNWH SNIVSLEQLN PENIAETLVE DATA SEQUENCE LCMSFNXXXX XXKESSNMMF YINEFNEFSF IKEIEEKL 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 26 F HA 0.000 nan 4.527 nan 0.000 0.279 26 F C 0.000 175.797 175.800 -0.005 0.000 0.967 26 F CA 0.000 57.996 58.000 -0.007 0.000 1.383 26 F CB 0.000 38.994 39.000 -0.010 0.000 1.145 27 I N 3.761 123.698 120.570 -1.055 0.000 2.571 27 I HA 0.262 4.422 4.170 -0.016 0.000 0.289 27 I C -1.020 174.595 176.117 -0.836 0.000 1.115 27 I CA -0.708 60.203 61.300 -0.649 0.000 1.045 27 I CB 1.802 39.587 38.000 -0.358 0.000 1.238 27 I HN 0.439 nan 8.210 nan 0.000 0.424 28 E N 4.301 124.299 120.200 -0.338 0.000 2.351 28 E HA 0.072 4.413 4.350 -0.016 0.000 0.266 28 E C 0.784 177.296 176.600 -0.146 0.000 1.031 28 E CA 0.199 56.511 56.400 -0.147 0.000 0.911 28 E CB 1.099 30.803 29.700 0.007 0.000 0.986 28 E HN 0.706 nan 8.360 nan 0.000 0.446 29 T N -1.161 113.319 114.554 -0.123 0.000 2.990 29 T HA 0.067 4.408 4.350 -0.016 0.000 0.250 29 T C 0.913 175.592 174.700 -0.036 0.000 1.041 29 T CA 0.010 62.059 62.100 -0.085 0.000 1.010 29 T CB 0.283 69.096 68.868 -0.091 0.000 1.003 29 T HN 0.287 nan 8.240 nan 0.000 0.499 30 S N 0.506 116.195 115.700 -0.017 0.000 2.715 30 S HA 0.768 5.228 4.470 -0.016 0.000 0.307 30 S C -0.868 173.727 174.600 -0.008 0.000 1.119 30 S CA -1.118 57.078 58.200 -0.006 0.000 0.937 30 S CB 1.240 64.442 63.200 0.003 0.000 1.150 30 S HN 0.306 nan 8.310 nan 0.000 0.521 31 I N 1.738 122.298 120.570 -0.017 0.000 2.437 31 I HA 0.334 4.495 4.170 -0.016 0.000 0.279 31 I C -2.059 174.019 176.117 -0.065 0.000 1.028 31 I CA -2.329 58.952 61.300 -0.033 0.000 1.142 31 I CB 1.967 39.948 38.000 -0.032 0.000 1.266 31 I HN 0.475 nan 8.210 nan 0.000 0.461 32 P HA -0.171 nan 4.420 nan 0.000 0.216 32 P C 1.060 178.231 177.300 -0.216 0.000 1.153 32 P CA 1.341 64.364 63.100 -0.128 0.000 0.858 32 P CB 0.302 31.923 31.700 -0.132 0.000 0.789 33 E N -0.400 119.629 120.200 -0.285 0.000 2.209 33 E HA -0.143 4.198 4.350 -0.016 0.000 0.196 33 E C 1.574 177.951 176.600 -0.372 0.000 0.993 33 E CA 0.921 57.020 56.400 -0.502 0.000 0.819 33 E CB -0.781 28.600 29.700 -0.532 0.000 0.745 33 E HN 0.478 nan 8.360 nan 0.000 0.477 34 I N -2.536 117.891 120.570 -0.239 0.000 3.877 34 I HA 0.251 4.411 4.170 -0.016 0.000 0.332 34 I C -0.246 175.861 176.117 -0.017 0.000 1.525 34 I CA -0.503 60.691 61.300 -0.177 0.000 1.146 34 I CB 0.301 38.104 38.000 -0.328 0.000 1.137 34 I HN -0.308 nan 8.210 nan 0.000 0.424 35 T N 4.365 118.894 114.554 -0.041 0.000 2.923 35 T HA 0.081 4.422 4.350 -0.016 0.000 0.304 35 T C -2.105 172.617 174.700 0.037 0.000 1.044 35 T CA -0.038 62.054 62.100 -0.013 0.000 1.141 35 T CB -0.141 68.689 68.868 -0.064 0.000 1.023 35 T HN 0.253 nan 8.240 nan 0.000 0.533 36 P HA 0.071 nan 4.420 nan 0.000 0.264 36 P C -0.625 176.691 177.300 0.026 0.000 1.183 36 P CA 0.029 63.159 63.100 0.051 0.000 0.763 36 P CB 0.206 31.905 31.700 -0.001 0.000 0.807 37 F N 3.245 123.163 119.950 -0.052 0.000 2.387 37 F HA 0.219 4.736 4.527 -0.016 0.000 0.332 37 F C 0.473 176.257 175.800 -0.026 0.000 1.174 37 F CA -0.650 57.339 58.000 -0.018 0.000 1.257 37 F CB -0.099 38.891 39.000 -0.017 0.000 1.569 37 F HN 0.144 nan 8.300 nan 0.000 0.554 38 N N 2.637 121.335 118.700 -0.003 0.000 2.492 38 N HA 0.341 5.072 4.740 -0.016 0.000 0.262 38 N C -0.169 175.241 175.510 -0.166 0.000 1.202 38 N CA 0.169 53.159 53.050 -0.101 0.000 0.926 38 N CB 1.303 39.728 38.487 -0.103 0.000 1.078 38 N HN 0.464 nan 8.380 nan 0.000 0.454 39 A N 2.106 124.630 122.820 -0.492 0.000 2.386 39 A HA 0.795 5.105 4.320 -0.016 0.000 0.308 39 A C -0.048 177.171 177.584 -0.609 0.000 1.128 39 A CA -0.783 50.863 52.037 -0.652 0.000 0.789 39 A CB 1.598 19.968 19.000 -1.051 0.000 1.325 39 A HN 0.799 nan 8.150 nan 0.000 0.437 40 R N -0.444 119.882 120.500 -0.290 0.000 2.808 40 R HA 0.697 5.028 4.340 -0.016 0.000 0.272 40 R C -0.515 175.948 176.300 0.271 0.000 0.995 40 R CA -0.042 56.080 56.100 0.036 0.000 0.917 40 R CB 1.035 31.342 30.300 0.012 0.000 1.217 40 R HN 0.748 nan 8.270 nan 0.000 0.471 41 T N -0.480 114.287 114.554 0.354 0.000 2.898 41 T HA 0.291 4.632 4.350 -0.016 0.000 0.301 41 T C 0.125 174.971 174.700 0.243 0.000 1.049 41 T CA -0.489 61.823 62.100 0.353 0.000 1.095 41 T CB 1.230 70.180 68.868 0.137 0.000 0.976 41 T HN 0.554 nan 8.240 nan 0.000 0.539 42 S N -0.324 115.545 115.700 0.282 0.000 2.564 42 S HA 0.494 4.954 4.470 -0.016 0.000 0.274 42 S C 0.951 175.633 174.600 0.137 0.000 1.124 42 S CA -0.259 58.034 58.200 0.155 0.000 0.869 42 S CB 1.575 64.843 63.200 0.113 0.000 1.105 42 S HN 0.977 nan 8.310 nan 0.000 0.472 43 S N 2.618 118.363 115.700 0.075 0.000 2.528 43 S HA 0.214 4.674 4.470 -0.016 0.000 0.219 43 S C 0.582 175.200 174.600 0.030 0.000 0.985 43 S CA -0.044 58.189 58.200 0.056 0.000 0.914 43 S CB -0.662 62.558 63.200 0.033 0.000 0.776 43 S HN 0.598 nan 8.310 nan 0.000 0.526 44 I N 2.914 123.495 120.570 0.018 0.000 2.919 44 I HA -0.018 4.143 4.170 -0.016 0.000 0.303 44 I C 1.333 177.460 176.117 0.016 0.000 1.221 44 I CA 0.775 62.077 61.300 0.004 0.000 1.444 44 I CB 0.370 38.368 38.000 -0.003 0.000 1.331 44 I HN 0.202 nan 8.210 nan 0.000 0.572 45 K N 3.745 124.156 120.400 0.019 0.000 2.435 45 K HA 0.230 4.541 4.320 -0.016 0.000 0.199 45 K C 0.994 177.622 176.600 0.046 0.000 1.153 45 K CA 0.109 56.424 56.287 0.047 0.000 0.974 45 K CB 0.458 32.976 32.500 0.030 0.000 0.997 45 K HN 0.801 nan 8.250 nan 0.000 0.547 46 G N 1.621 110.423 108.800 0.004 0.000 2.651 46 G HA2 0.083 4.033 3.960 -0.016 0.000 0.260 46 G HA3 0.083 4.033 3.960 -0.016 0.000 0.260 46 G C -0.607 174.291 174.900 -0.003 0.000 1.216 46 G CA -0.407 44.675 45.100 -0.031 0.000 0.913 46 G HN 0.021 nan 8.290 nan 0.000 0.535 47 K N -0.047 120.333 120.400 -0.034 0.000 2.298 47 K HA 0.341 4.652 4.320 -0.016 0.000 0.280 47 K C 0.075 176.769 176.600 0.157 0.000 1.032 47 K CA -0.004 56.325 56.287 0.070 0.000 0.958 47 K CB 1.195 33.737 32.500 0.070 0.000 0.978 47 K HN 0.456 nan 8.250 nan 0.000 0.472 48 R N 3.569 124.150 120.500 0.135 0.000 2.574 48 R HA 0.311 4.641 4.340 -0.016 0.000 0.288 48 R C -1.312 174.961 176.300 -0.045 0.000 1.004 48 R CA -0.579 55.568 56.100 0.078 0.000 0.895 48 R CB 0.948 31.255 30.300 0.012 0.000 1.191 48 R HN 0.505 nan 8.270 nan 0.000 0.444 49 L N 4.181 125.369 121.223 -0.058 0.000 2.276 49 L HA 0.424 4.755 4.340 -0.016 0.000 0.286 49 L C -0.237 176.594 176.870 -0.065 0.000 1.061 49 L CA -0.609 54.131 54.840 -0.167 0.000 0.807 49 L CB 1.341 43.245 42.059 -0.257 0.000 1.177 49 L HN 0.577 nan 8.230 nan 0.000 0.429 50 N N 4.331 122.873 118.700 -0.262 0.000 2.443 50 N HA 0.300 5.030 4.740 -0.016 0.000 0.269 50 N C -1.151 174.186 175.510 -0.289 0.000 0.985 50 N CA -0.663 52.217 53.050 -0.282 0.000 0.921 50 N CB 2.867 41.044 38.487 -0.517 0.000 1.195 50 N HN 0.292 nan 8.380 nan 0.000 0.492 51 L N 3.665 124.604 121.223 -0.473 0.000 2.261 51 L HA 0.371 4.701 4.340 -0.016 0.000 0.289 51 L C -0.755 175.934 176.870 -0.302 0.000 1.059 51 L CA -0.283 54.211 54.840 -0.577 0.000 0.816 51 L CB 0.389 41.733 42.059 -1.191 0.000 1.191 51 L HN 0.393 nan 8.230 nan 0.000 0.431 52 L N 7.057 128.164 121.223 -0.193 0.000 2.268 52 L HA 0.476 4.807 4.340 -0.016 0.000 0.289 52 L C -0.440 176.331 176.870 -0.165 0.000 1.064 52 L CA -0.612 54.147 54.840 -0.136 0.000 0.824 52 L CB 0.760 42.715 42.059 -0.173 0.000 1.202 52 L HN 0.510 nan 8.230 nan 0.000 0.433 53 V N 1.226 121.066 119.914 -0.123 0.000 2.789 53 V HA 0.493 4.603 4.120 -0.016 0.000 0.311 53 V C -2.328 173.745 176.094 -0.035 0.000 1.073 53 V CA -1.823 60.412 62.300 -0.109 0.000 0.921 53 V CB 1.920 33.672 31.823 -0.119 0.000 1.009 53 V HN 0.274 nan 8.190 nan 0.000 0.426 54 P HA -0.004 nan 4.420 nan 0.000 0.216 54 P C 0.512 177.816 177.300 0.006 0.000 1.150 54 P CA 1.649 64.799 63.100 0.082 0.000 0.837 54 P CB 0.263 32.050 31.700 0.144 0.000 0.786 55 S N -2.318 113.367 115.700 -0.025 0.000 2.578 55 S HA 0.422 4.882 4.470 -0.016 0.000 0.272 55 S C -0.251 174.352 174.600 0.005 0.000 1.145 55 S CA -0.719 57.468 58.200 -0.022 0.000 0.835 55 S CB 0.212 63.355 63.200 -0.096 0.000 1.104 55 S HN 0.008 nan 8.310 nan 0.000 0.458 56 I N -0.121 120.454 120.570 0.009 0.000 4.240 56 I HA 0.500 4.661 4.170 -0.016 0.000 0.331 56 I C -0.186 176.002 176.117 0.119 0.000 1.381 56 I CA -0.641 60.674 61.300 0.025 0.000 1.136 56 I CB -0.165 37.700 38.000 -0.224 0.000 1.137 56 I HN 0.261 nan 8.210 nan 0.000 0.411 57 N N 2.785 121.569 118.700 0.141 0.000 2.345 57 N HA -0.024 4.707 4.740 -0.016 0.000 0.243 57 N C 1.051 176.560 175.510 -0.001 0.000 1.246 57 N CA 0.144 53.255 53.050 0.103 0.000 0.863 57 N CB 0.503 39.088 38.487 0.164 0.000 1.096 57 N HN 0.296 nan 8.380 nan 0.000 0.446 58 Q N 1.345 121.104 119.800 -0.069 0.000 2.124 58 Q HA -0.191 4.140 4.340 -0.016 0.000 0.202 58 Q C 1.412 177.235 176.000 -0.295 0.000 0.977 58 Q CA 1.327 57.027 55.803 -0.171 0.000 0.850 58 Q CB -0.182 28.485 28.738 -0.118 0.000 0.901 58 Q HN 0.795 nan 8.270 nan 0.000 0.429 59 E N -0.413 119.634 120.200 -0.254 0.000 2.171 59 E HA -0.227 4.114 4.350 -0.016 0.000 0.197 59 E C 0.771 177.214 176.600 -0.261 0.000 0.997 59 E CA 1.613 57.850 56.400 -0.270 0.000 0.810 59 E CB -0.419 29.024 29.700 -0.429 0.000 0.738 59 E HN 0.614 nan 8.360 nan 0.000 0.467 60 H N -0.687 118.358 119.070 -0.042 0.000 2.652 60 H HA 0.236 4.783 4.556 -0.015 0.000 0.274 60 H C 0.375 175.614 175.328 -0.147 0.000 1.021 60 H CA -0.205 55.855 56.048 0.020 0.000 1.187 60 H CB 0.377 30.169 29.762 0.049 0.000 1.505 60 H HN 0.041 nan 8.280 nan 0.000 0.530 61 M N 1.618 120.977 119.600 -0.402 0.000 3.705 61 M HA 0.138 4.608 4.480 -0.016 0.000 0.191 61 M C -1.390 174.511 176.300 -0.665 0.000 1.570 61 M CA 0.127 55.175 55.300 -0.419 0.000 1.714 61 M CB -1.285 31.097 32.600 -0.363 0.000 1.148 61 M HN 0.085 nan 8.290 nan 0.000 0.547 62 F N -1.573 118.431 119.950 0.090 0.000 2.669 62 F HA 0.715 5.232 4.527 -0.016 0.000 0.172 62 F C 1.832 177.690 175.800 0.096 0.000 1.502 62 F CA -0.186 57.859 58.000 0.077 0.000 1.099 62 F CB -0.966 38.072 39.000 0.064 0.000 1.945 62 F HN 0.238 nan 8.300 nan 0.000 0.181 63 G N 0.487 109.501 108.800 0.355 0.000 3.025 63 G HA2 -0.278 3.673 3.960 -0.016 0.000 0.529 63 G HA3 -0.278 3.673 3.960 -0.016 0.000 0.529 63 G C 1.293 176.329 174.900 0.227 0.000 0.974 63 G CA 1.232 46.479 45.100 0.244 0.000 0.795 63 G HN 1.151 nan 8.290 nan 0.000 0.992 64 G N -1.094 107.826 108.800 0.201 0.000 3.020 64 G HA2 0.391 4.342 3.960 -0.016 0.000 0.217 64 G HA3 0.391 4.342 3.960 -0.016 0.000 0.217 64 G C 1.682 176.674 174.900 0.153 0.000 1.144 64 G CA 0.654 45.876 45.100 0.204 0.000 0.760 64 G HN 0.544 nan 8.290 nan 0.000 0.548 65 I N 2.031 122.677 120.570 0.126 0.000 2.286 65 I HA -0.213 3.947 4.170 -0.016 0.000 0.248 65 I C 3.060 179.226 176.117 0.081 0.000 1.115 65 I CA 1.605 62.955 61.300 0.084 0.000 1.392 65 I CB 0.043 38.091 38.000 0.080 0.000 1.065 65 I HN 0.324 nan 8.210 nan 0.000 0.418 66 S N -0.540 115.214 115.700 0.090 0.000 2.395 66 S HA -0.112 4.348 4.470 -0.016 0.000 0.225 66 S C 1.942 176.592 174.600 0.083 0.000 1.027 66 S CA 1.326 59.570 58.200 0.074 0.000 0.965 66 S CB -0.748 62.487 63.200 0.057 0.000 0.812 66 S HN 0.336 nan 8.310 nan 0.000 0.482 67 T N 2.793 117.417 114.554 0.117 0.000 2.777 67 T HA 0.125 4.465 4.350 -0.016 0.000 0.266 67 T C 2.225 176.946 174.700 0.036 0.000 1.040 67 T CA 1.306 63.476 62.100 0.118 0.000 1.141 67 T CB -0.776 68.238 68.868 0.243 0.000 0.868 67 T HN 0.609 nan 8.240 nan 0.000 0.444 68 A N 1.330 124.191 122.820 0.068 0.000 1.902 68 A HA 0.040 4.351 4.320 -0.016 0.000 0.217 68 A C 2.299 179.910 177.584 0.045 0.000 1.181 68 A CA 1.139 53.199 52.037 0.039 0.000 0.623 68 A CB -0.862 18.161 19.000 0.039 0.000 0.818 68 A HN 0.469 nan 8.150 nan 0.000 0.443 69 L N -1.015 120.250 121.223 0.071 0.000 2.141 69 L HA -0.169 4.162 4.340 -0.016 0.000 0.209 69 L C 2.561 179.496 176.870 0.109 0.000 1.094 69 L CA 1.660 56.586 54.840 0.144 0.000 0.763 69 L CB -0.312 41.847 42.059 0.167 0.000 0.908 69 L HN 0.326 nan 8.230 nan 0.000 0.437 70 K N 0.815 121.222 120.400 0.012 0.000 2.057 70 K HA -0.168 4.143 4.320 -0.016 0.000 0.206 70 K C 1.993 178.419 176.600 -0.291 0.000 1.050 70 K CA 1.415 57.665 56.287 -0.062 0.000 0.935 70 K CB -0.356 32.143 32.500 -0.001 0.000 0.715 70 K HN 0.161 nan 8.250 nan 0.000 0.439 71 L N -0.418 120.520 121.223 -0.475 0.000 2.109 71 L HA -0.044 4.286 4.340 -0.016 0.000 0.207 71 L C 2.002 178.703 176.870 -0.281 0.000 1.086 71 L CA 1.036 55.392 54.840 -0.807 0.000 0.760 71 L CB -0.290 41.347 42.059 -0.704 0.000 0.910 71 L HN 0.213 nan 8.230 nan 0.000 0.437 72 F N 0.834 120.715 119.950 -0.116 0.000 2.293 72 F HA -0.204 4.314 4.527 -0.015 0.000 0.300 72 F C 2.344 178.212 175.800 0.113 0.000 1.086 72 F CA 1.651 59.722 58.000 0.117 0.000 1.375 72 F CB -0.165 38.879 39.000 0.073 0.000 1.045 72 F HN 0.179 nan 8.300 nan 0.000 0.516 73 E N -0.577 119.611 120.200 -0.020 0.000 2.204 73 E HA -0.198 4.143 4.350 -0.016 0.000 0.194 73 E C 2.088 178.598 176.600 -0.151 0.000 0.989 73 E CA 0.758 57.113 56.400 -0.075 0.000 0.824 73 E CB 0.028 29.723 29.700 -0.009 0.000 0.756 73 E HN 0.446 nan 8.360 nan 0.000 0.477 74 Q N -0.346 119.300 119.800 -0.255 0.000 2.119 74 Q HA -0.089 4.241 4.340 -0.016 0.000 0.201 74 Q C 0.261 176.071 176.000 -0.317 0.000 0.972 74 Q CA 0.663 56.269 55.803 -0.327 0.000 0.847 74 Q CB -0.179 28.238 28.738 -0.536 0.000 0.903 74 Q HN 0.225 nan 8.270 nan 0.000 0.433 75 F N 2.139 121.947 119.950 -0.237 0.000 2.607 75 F HA -0.083 4.434 4.527 -0.016 0.000 0.374 75 F C 0.984 176.725 175.800 -0.099 0.000 1.104 75 F CA -0.297 57.590 58.000 -0.188 0.000 1.296 75 F CB 0.249 39.067 39.000 -0.303 0.000 1.085 75 F HN -0.098 nan 8.300 nan 0.000 0.584 76 D N 2.998 123.536 120.400 0.230 0.000 2.349 76 D HA -0.076 4.555 4.640 -0.016 0.000 0.266 76 D C 0.975 177.373 176.300 0.164 0.000 1.293 76 D CA 0.203 54.295 54.000 0.153 0.000 0.926 76 D CB 0.080 40.964 40.800 0.141 0.000 1.090 76 D HN 0.407 nan 8.370 nan 0.000 0.502 77 N N 3.157 121.890 118.700 0.056 0.000 2.573 77 N HA -0.102 4.629 4.740 -0.016 0.000 0.187 77 N C 1.300 176.814 175.510 0.007 0.000 1.107 77 N CA 1.037 54.102 53.050 0.025 0.000 0.918 77 N CB 0.111 38.577 38.487 -0.036 0.000 0.966 77 N HN 0.417 nan 8.380 nan 0.000 0.448 78 A N -0.571 122.247 122.820 -0.005 0.000 1.975 78 A HA 0.328 4.639 4.320 -0.016 0.000 0.215 78 A C 2.026 179.553 177.584 -0.095 0.000 1.170 78 A CA 1.194 53.206 52.037 -0.042 0.000 0.656 78 A CB -0.394 18.582 19.000 -0.039 0.000 0.821 78 A HN 0.319 nan 8.150 nan 0.000 0.449 79 A N -2.025 120.713 122.820 -0.136 0.000 2.303 79 A HA 0.592 4.902 4.320 -0.016 0.000 0.217 79 A C -0.042 177.132 177.584 -0.683 0.000 1.205 79 A CA 0.070 51.864 52.037 -0.404 0.000 0.875 79 A CB 0.102 18.809 19.000 -0.488 0.000 0.910 79 A HN 0.297 nan 8.150 nan 0.000 0.501 80 F N -0.874 119.053 119.950 -0.038 0.000 2.574 80 F HA 0.628 5.146 4.527 -0.015 0.000 0.313 80 F C 0.374 176.144 175.800 -0.049 0.000 1.130 80 F CA -1.153 56.818 58.000 -0.050 0.000 0.936 80 F CB 1.549 40.510 39.000 -0.064 0.000 1.219 80 F HN 0.077 nan 8.300 nan 0.000 0.445 81 A N 3.212 126.123 122.820 0.152 0.000 2.351 81 A HA 0.678 4.989 4.320 -0.016 0.000 0.257 81 A C -0.452 177.208 177.584 0.126 0.000 1.087 81 A CA -0.446 51.650 52.037 0.098 0.000 0.798 81 A CB 0.427 19.469 19.000 0.070 0.000 1.033 81 A HN 0.747 nan 8.150 nan 0.000 0.488 82 K N 0.847 121.329 120.400 0.137 0.000 2.507 82 K HA 0.454 4.764 4.320 -0.016 0.000 0.252 82 K C -0.736 176.083 176.600 0.365 0.000 0.943 82 K CA -0.442 56.013 56.287 0.280 0.000 0.808 82 K CB 2.426 35.069 32.500 0.238 0.000 1.142 82 K HN 0.738 nan 8.250 nan 0.000 0.426 83 R N 4.328 125.014 120.500 0.311 0.000 2.513 83 R HA 0.438 4.769 4.340 -0.016 0.000 0.301 83 R C -1.109 175.235 176.300 0.074 0.000 0.968 83 R CA -0.531 55.693 56.100 0.207 0.000 0.872 83 R CB 0.940 31.290 30.300 0.082 0.000 1.177 83 R HN 0.593 nan 8.270 nan 0.000 0.444 84 I N 6.264 126.844 120.570 0.016 0.000 2.321 84 I HA 0.303 4.463 4.170 -0.016 0.000 0.291 84 I C -0.133 175.915 176.117 -0.116 0.000 0.998 84 I CA -0.659 60.530 61.300 -0.184 0.000 1.227 84 I CB 1.572 39.364 38.000 -0.347 0.000 1.368 84 I HN 0.491 nan 8.210 nan 0.000 0.466 85 I N 7.305 127.827 120.570 -0.081 0.000 2.330 85 I HA 0.298 4.459 4.170 -0.016 0.000 0.289 85 I C -0.298 175.850 176.117 0.052 0.000 1.001 85 I CA -0.552 60.765 61.300 0.028 0.000 1.193 85 I CB 1.053 39.141 38.000 0.146 0.000 1.345 85 I HN 0.322 nan 8.210 nan 0.000 0.461 86 L N 6.067 127.326 121.223 0.059 0.000 2.281 86 L HA 0.273 4.604 4.340 -0.016 0.000 0.285 86 L C 1.338 178.294 176.870 0.144 0.000 1.074 86 L CA -0.219 54.659 54.840 0.063 0.000 0.817 86 L CB 0.890 42.974 42.059 0.040 0.000 1.168 86 L HN 0.695 nan 8.230 nan 0.000 0.434 87 T N -3.449 111.201 114.554 0.159 0.000 3.022 87 T HA 0.110 4.451 4.350 -0.016 0.000 0.250 87 T C 0.689 175.466 174.700 0.128 0.000 1.060 87 T CA 0.093 62.332 62.100 0.232 0.000 1.013 87 T CB 0.331 69.417 68.868 0.362 0.000 0.982 87 T HN 0.578 nan 8.240 nan 0.000 0.508 88 D N 0.843 121.292 120.400 0.081 0.000 2.331 88 D HA 0.367 4.998 4.640 -0.016 0.000 0.300 88 D C 0.354 176.637 176.300 -0.027 0.000 1.090 88 D CA 0.125 54.133 54.000 0.013 0.000 0.905 88 D CB 1.124 41.948 40.800 0.041 0.000 1.600 88 D HN 0.477 nan 8.370 nan 0.000 0.511 89 A N 1.626 124.434 122.820 -0.021 0.000 2.359 89 A HA 0.539 4.850 4.320 -0.016 0.000 0.303 89 A C 0.004 177.612 177.584 0.041 0.000 1.066 89 A CA -0.504 51.529 52.037 -0.006 0.000 0.730 89 A CB 1.141 20.107 19.000 -0.058 0.000 1.211 89 A HN -0.012 nan 8.150 nan 0.000 0.439 90 T N 1.123 115.712 114.554 0.057 0.000 2.910 90 T HA 0.650 4.991 4.350 -0.016 0.000 0.293 90 T C -2.485 172.256 174.700 0.069 0.000 1.015 90 T CA -1.392 60.759 62.100 0.085 0.000 1.094 90 T CB 0.741 69.665 68.868 0.093 0.000 0.968 90 T HN 0.347 nan 8.240 nan 0.000 0.521 91 P HA 0.367 nan 4.420 nan 0.000 0.278 91 P C -0.841 176.427 177.300 -0.053 0.000 1.258 91 P CA -0.783 62.309 63.100 -0.014 0.000 0.811 91 P CB 0.502 32.154 31.700 -0.081 0.000 1.063 92 N N -0.728 117.942 118.700 -0.051 0.000 2.404 92 N HA 0.409 5.140 4.740 -0.016 0.000 0.297 92 N C -2.308 173.151 175.510 -0.085 0.000 1.163 92 N CA -2.120 50.893 53.050 -0.062 0.000 0.864 92 N CB -0.454 38.015 38.487 -0.030 0.000 1.247 92 N HN 0.030 nan 8.380 nan 0.000 0.510 93 P HA -0.299 nan 4.420 nan 0.000 0.220 93 P C 1.077 178.346 177.300 -0.052 0.000 1.155 93 P CA 1.803 64.854 63.100 -0.082 0.000 0.880 93 P CB 0.177 31.846 31.700 -0.053 0.000 0.790 94 K N 0.136 120.515 120.400 -0.036 0.000 2.009 94 K HA -0.176 4.135 4.320 -0.016 0.000 0.210 94 K C 1.726 178.320 176.600 -0.010 0.000 1.049 94 K CA 1.942 58.216 56.287 -0.023 0.000 0.929 94 K CB -1.245 31.242 32.500 -0.022 0.000 0.714 94 K HN 0.011 nan 8.250 nan 0.000 0.440 95 D N 0.382 120.779 120.400 -0.005 0.000 2.158 95 D HA -0.171 4.460 4.640 -0.016 0.000 0.197 95 D C 1.816 178.185 176.300 0.116 0.000 0.995 95 D CA 1.282 55.306 54.000 0.040 0.000 0.846 95 D CB -0.087 40.734 40.800 0.034 0.000 0.941 95 D HN 0.271 nan 8.370 nan 0.000 0.456 96 L N 0.850 122.104 121.223 0.053 0.000 2.456 96 L HA -0.102 4.229 4.340 -0.016 0.000 0.224 96 L C 2.329 179.278 176.870 0.132 0.000 1.148 96 L CA 0.398 55.303 54.840 0.108 0.000 0.825 96 L CB -0.233 41.784 42.059 -0.070 0.000 0.937 96 L HN -0.055 nan 8.230 nan 0.000 0.450 97 Q N -0.315 119.518 119.800 0.055 0.000 2.291 97 Q HA -0.111 4.219 4.340 -0.016 0.000 0.206 97 Q C 2.149 178.134 176.000 -0.024 0.000 0.976 97 Q CA 1.165 56.978 55.803 0.016 0.000 0.875 97 Q CB -0.033 28.699 28.738 -0.010 0.000 0.927 97 Q HN 0.452 nan 8.270 nan 0.000 0.450 98 S N -0.268 115.384 115.700 -0.080 0.000 2.562 98 S HA 0.074 4.535 4.470 -0.016 0.000 0.221 98 S C 0.185 174.405 174.600 -0.633 0.000 0.975 98 S CA 0.175 58.156 58.200 -0.365 0.000 0.918 98 S CB 0.074 62.967 63.200 -0.512 0.000 0.772 98 S HN 0.226 nan 8.310 nan 0.000 0.531 99 F N 1.042 121.019 119.950 0.046 0.000 2.623 99 F HA 0.413 4.931 4.527 -0.016 0.000 0.361 99 F C 1.035 176.955 175.800 0.200 0.000 1.469 99 F CA -0.809 57.277 58.000 0.144 0.000 1.126 99 F CB 0.357 39.355 39.000 -0.004 0.000 1.221 99 F HN -0.125 nan 8.300 nan 0.000 0.536 100 K N 0.017 120.544 120.400 0.211 0.000 2.211 100 K HA -0.107 4.203 4.320 -0.016 0.000 0.203 100 K C 1.903 178.584 176.600 0.134 0.000 1.050 100 K CA 1.557 57.927 56.287 0.139 0.000 0.945 100 K CB -0.021 32.514 32.500 0.059 0.000 0.732 100 K HN 0.397 nan 8.250 nan 0.000 0.451 101 S N 0.084 115.878 115.700 0.156 0.000 2.603 101 S HA 0.040 4.500 4.470 -0.016 0.000 0.220 101 S C 0.339 174.900 174.600 -0.065 0.000 0.967 101 S CA -0.071 58.141 58.200 0.019 0.000 0.920 101 S CB -0.228 62.945 63.200 -0.044 0.000 0.773 101 S HN -0.000 nan 8.310 nan 0.000 0.529 102 F N 1.968 121.968 119.950 0.083 0.000 2.408 102 F HA 0.552 5.069 4.527 -0.016 0.000 0.344 102 F C 0.482 176.289 175.800 0.012 0.000 1.112 102 F CA -1.085 56.961 58.000 0.075 0.000 1.096 102 F CB 1.132 40.224 39.000 0.153 0.000 1.129 102 F HN -0.183 nan 8.300 nan 0.000 0.486 103 K N 3.377 123.806 120.400 0.049 0.000 2.316 103 K HA 0.099 4.409 4.320 -0.016 0.000 0.289 103 K C -1.235 175.428 176.600 0.105 0.000 1.070 103 K CA -0.169 56.058 56.287 -0.101 0.000 0.928 103 K CB -0.065 32.051 32.500 -0.639 0.000 1.039 103 K HN 0.446 nan 8.250 nan 0.000 0.480 104 Y N 4.380 124.686 120.300 0.009 0.000 2.486 104 Y HA 0.317 4.858 4.550 -0.016 0.000 0.348 104 Y C -0.696 175.232 175.900 0.048 0.000 1.000 104 Y CA -0.290 57.831 58.100 0.036 0.000 1.253 104 Y CB 0.417 38.893 38.460 0.026 0.000 1.140 104 Y HN 0.248 nan 8.280 nan 0.000 0.526 105 V N 7.058 126.798 119.914 -0.290 0.000 2.823 105 V HA 0.369 4.480 4.120 -0.016 0.000 0.312 105 V C -0.147 175.774 176.094 -0.289 0.000 1.072 105 V CA -1.305 60.897 62.300 -0.164 0.000 0.937 105 V CB 1.935 33.777 31.823 0.032 0.000 1.013 105 V HN 0.677 nan 8.190 nan 0.000 0.430 106 M N 3.615 123.115 119.600 -0.166 0.000 2.255 106 M HA 0.318 4.788 4.480 -0.016 0.000 0.336 106 M C -1.544 174.688 176.300 -0.112 0.000 1.135 106 M CA -2.296 52.922 55.300 -0.138 0.000 1.145 106 M CB 0.728 33.291 32.600 -0.061 0.000 1.473 106 M HN 0.298 nan 8.290 nan 0.000 0.462 107 P HA -0.152 nan 4.420 nan 0.000 0.217 107 P C 0.565 177.793 177.300 -0.120 0.000 1.148 107 P CA 1.396 64.395 63.100 -0.168 0.000 0.828 107 P CB 0.243 31.875 31.700 -0.113 0.000 0.783 108 E N -0.647 119.516 120.200 -0.062 0.000 2.358 108 E HA -0.039 4.301 4.350 -0.016 0.000 0.195 108 E C 0.510 177.088 176.600 -0.038 0.000 1.010 108 E CA 0.564 56.939 56.400 -0.041 0.000 0.856 108 E CB -0.415 29.274 29.700 -0.017 0.000 0.795 108 E HN 0.491 nan 8.360 nan 0.000 0.504 109 E N 0.346 120.522 120.200 -0.040 0.000 2.314 109 E HA 0.212 4.553 4.350 -0.016 0.000 0.262 109 E C -0.365 176.209 176.600 -0.043 0.000 1.093 109 E CA -0.208 56.174 56.400 -0.029 0.000 0.908 109 E CB 0.644 30.340 29.700 -0.006 0.000 1.091 109 E HN -0.156 nan 8.360 nan 0.000 0.425 110 D N 1.075 121.447 120.400 -0.047 0.000 2.945 110 D HA 0.077 4.708 4.640 -0.016 0.000 0.340 110 D C -1.045 175.195 176.300 -0.100 0.000 1.240 110 D CA -0.392 53.574 54.000 -0.057 0.000 0.749 110 D CB -0.020 40.758 40.800 -0.037 0.000 1.217 110 D HN 0.123 nan 8.370 nan 0.000 0.514 111 K N 0.353 120.666 120.400 -0.144 0.000 2.154 111 K HA 0.213 4.523 4.320 -0.016 0.000 0.264 111 K C 0.224 176.628 176.600 -0.326 0.000 1.008 111 K CA -0.470 55.607 56.287 -0.351 0.000 0.937 111 K CB 1.112 33.235 32.500 -0.629 0.000 1.002 111 K HN 0.042 nan 8.250 nan 0.000 0.469 112 D N 1.783 121.935 120.400 -0.414 0.000 3.163 112 D HA 0.157 4.788 4.640 -0.016 0.000 0.284 112 D C -0.708 175.473 176.300 -0.199 0.000 1.368 112 D CA -0.470 53.394 54.000 -0.226 0.000 0.895 112 D CB -0.533 40.181 40.800 -0.144 0.000 1.061 112 D HN 0.158 nan 8.370 nan 0.000 0.496 113 F N 0.346 120.295 119.950 -0.001 0.000 2.485 113 F HA 0.304 4.821 4.527 -0.016 0.000 0.327 113 F C 1.899 177.691 175.800 -0.015 0.000 1.203 113 F CA -0.477 57.519 58.000 -0.007 0.000 1.295 113 F CB 0.551 39.551 39.000 0.001 0.000 1.191 113 F HN 0.100 nan 8.300 nan 0.000 0.588 114 A N 1.670 124.600 122.820 0.184 0.000 1.975 114 A HA 0.231 4.542 4.320 -0.016 0.000 0.215 114 A C 0.396 177.988 177.584 0.013 0.000 1.170 114 A CA 0.812 52.886 52.037 0.062 0.000 0.656 114 A CB -0.338 18.669 19.000 0.012 0.000 0.821 114 A HN 0.525 nan 8.150 nan 0.000 0.449 115 L N -0.473 120.727 121.223 -0.039 0.000 2.410 115 L HA 0.572 4.903 4.340 -0.016 0.000 0.270 115 L C -0.674 176.224 176.870 0.046 0.000 0.983 115 L CA -0.385 54.328 54.840 -0.212 0.000 0.822 115 L CB 1.992 43.553 42.059 -0.832 0.000 1.285 115 L HN 0.337 nan 8.230 nan 0.000 0.409 116 Q N 3.065 123.083 119.800 0.363 0.000 2.320 116 Q HA 0.609 4.940 4.340 -0.016 0.000 0.272 116 Q C -1.856 174.361 176.000 0.362 0.000 1.023 116 Q CA -0.513 55.500 55.803 0.349 0.000 0.855 116 Q CB 3.258 32.151 28.738 0.259 0.000 1.367 116 Q HN 0.597 nan 8.270 nan 0.000 0.406 117 I N 3.127 123.824 120.570 0.212 0.000 2.436 117 I HA 0.470 4.630 4.170 -0.016 0.000 0.289 117 I C -0.927 175.135 176.117 -0.093 0.000 1.010 117 I CA -0.975 60.352 61.300 0.045 0.000 1.098 117 I CB 2.038 40.067 38.000 0.048 0.000 1.266 117 I HN 0.304 nan 8.210 nan 0.000 0.434 118 V N 7.890 127.739 119.914 -0.108 0.000 2.444 118 V HA 0.389 4.499 4.120 -0.016 0.000 0.294 118 V C -2.309 173.729 176.094 -0.094 0.000 1.022 118 V CA -1.765 60.429 62.300 -0.177 0.000 0.850 118 V CB 1.907 33.647 31.823 -0.139 0.000 0.992 118 V HN 0.538 nan 8.190 nan 0.000 0.426 119 P HA 0.279 nan 4.420 nan 0.000 0.282 119 P C -0.740 176.649 177.300 0.149 0.000 1.262 119 P CA -0.054 63.072 63.100 0.043 0.000 0.773 119 P CB 0.776 32.517 31.700 0.067 0.000 0.879 120 F N 4.009 123.916 119.950 -0.073 0.000 2.671 120 F HA 0.140 4.657 4.527 -0.016 0.000 0.384 120 F C 1.037 176.749 175.800 -0.146 0.000 1.351 120 F CA -0.657 57.257 58.000 -0.145 0.000 1.151 120 F CB -0.145 38.732 39.000 -0.204 0.000 1.147 120 F HN 0.142 nan 8.300 nan 0.000 0.513 121 N N -0.833 117.811 118.700 -0.092 0.000 2.368 121 N HA -0.040 4.691 4.740 -0.016 0.000 0.176 121 N C 0.160 175.539 175.510 -0.218 0.000 1.021 121 N CA 0.596 53.563 53.050 -0.139 0.000 0.888 121 N CB -0.207 38.250 38.487 -0.049 0.000 0.995 121 N HN 0.217 nan 8.380 nan 0.000 0.437 122 D N 0.552 120.836 120.400 -0.192 0.000 2.479 122 D HA 0.235 4.866 4.640 -0.016 0.000 0.218 122 D C 0.382 176.505 176.300 -0.294 0.000 1.131 122 D CA -0.243 53.649 54.000 -0.179 0.000 0.916 122 D CB 0.481 41.232 40.800 -0.080 0.000 1.022 122 D HN 0.132 nan 8.370 nan 0.000 0.515 123 R N 2.263 122.509 120.500 -0.422 0.000 2.282 123 R HA 0.018 4.348 4.340 -0.016 0.000 0.195 123 R C 0.288 176.407 176.300 -0.301 0.000 0.909 123 R CA -0.428 55.274 56.100 -0.664 0.000 1.039 123 R CB 0.266 29.938 30.300 -1.047 0.000 1.015 123 R HN 0.396 nan 8.270 nan 0.000 0.513 124 Y N 2.928 123.083 120.300 -0.243 0.000 2.802 124 Y HA -0.219 4.320 4.550 -0.017 0.000 0.333 124 Y C 0.591 176.430 175.900 -0.102 0.000 1.244 124 Y CA 0.676 58.686 58.100 -0.150 0.000 1.558 124 Y CB -0.010 38.383 38.460 -0.111 0.000 1.233 124 Y HN 0.205 nan 8.280 nan 0.000 0.547 125 N N 2.176 120.493 118.700 -0.639 0.000 2.800 125 N HA -0.265 4.465 4.740 -0.016 0.000 0.250 125 N C -1.074 174.340 175.510 -0.161 0.000 1.078 125 N CA 1.425 54.229 53.050 -0.411 0.000 0.804 125 N CB -0.415 37.899 38.487 -0.288 0.000 1.135 125 N HN 0.735 nan 8.380 nan 0.000 0.565 126 R N -1.095 119.337 120.500 -0.114 0.000 2.888 126 R HA 0.751 5.081 4.340 -0.016 0.000 0.266 126 R C -0.188 176.172 176.300 0.100 0.000 1.020 126 R CA -0.241 55.867 56.100 0.013 0.000 0.963 126 R CB 1.783 32.135 30.300 0.086 0.000 1.197 126 R HN 0.219 nan 8.270 nan 0.000 0.481 127 T N -2.096 112.521 114.554 0.106 0.000 2.865 127 T HA 0.624 4.964 4.350 -0.016 0.000 0.294 127 T C -0.436 174.092 174.700 -0.288 0.000 1.119 127 T CA -0.772 61.338 62.100 0.017 0.000 1.007 127 T CB 1.320 70.137 68.868 -0.084 0.000 1.225 127 T HN 0.341 nan 8.240 nan 0.000 0.515 128 I N 2.341 122.608 120.570 -0.505 0.000 2.465 128 I HA 0.404 4.565 4.170 -0.016 0.000 0.291 128 I C -2.383 173.578 176.117 -0.261 0.000 1.014 128 I CA -2.957 57.991 61.300 -0.586 0.000 1.093 128 I CB 2.958 40.391 38.000 -0.944 0.000 1.267 128 I HN 0.501 nan 8.210 nan 0.000 0.431 129 P HA 0.073 nan 4.420 nan 0.000 0.271 129 P C -0.795 176.531 177.300 0.043 0.000 1.233 129 P CA 0.034 63.117 63.100 -0.030 0.000 0.764 129 P CB 0.802 32.489 31.700 -0.022 0.000 0.825 130 V N 3.968 123.978 119.914 0.159 0.000 2.378 130 V HA 0.516 4.626 4.120 -0.016 0.000 0.288 130 V C 0.687 176.994 176.094 0.354 0.000 1.016 130 V CA -0.820 61.652 62.300 0.286 0.000 0.840 130 V CB 1.294 33.365 31.823 0.413 0.000 0.994 130 V HN 0.672 nan 8.190 nan 0.000 0.431 131 A N 3.985 126.899 122.820 0.156 0.000 2.287 131 A HA 0.450 4.761 4.320 -0.016 0.000 0.273 131 A C 1.391 178.804 177.584 -0.285 0.000 1.091 131 A CA -0.276 51.764 52.037 0.005 0.000 0.817 131 A CB 0.416 19.404 19.000 -0.019 0.000 1.069 131 A HN 0.892 nan 8.150 nan 0.000 0.492 132 K N -0.446 119.492 120.400 -0.771 0.000 2.089 132 K HA -0.221 4.090 4.320 -0.016 0.000 0.210 132 K C 0.411 176.591 176.600 -0.699 0.000 1.048 132 K CA 2.300 57.862 56.287 -1.208 0.000 0.926 132 K CB -0.241 31.610 32.500 -1.083 0.000 0.714 132 K HN 0.866 nan 8.250 nan 0.000 0.448 133 H N 0.003 118.949 119.070 -0.208 0.000 2.469 133 H HA 0.197 4.743 4.556 -0.016 0.000 0.286 133 H C -1.010 174.272 175.328 -0.077 0.000 1.106 133 H CA -0.650 55.339 56.048 -0.098 0.000 1.055 133 H CB 0.412 30.137 29.762 -0.063 0.000 1.618 133 H HN 0.072 nan 8.280 nan 0.000 0.559 134 D N 1.595 121.973 120.400 -0.037 0.000 2.371 134 D HA 0.037 4.668 4.640 -0.016 0.000 0.256 134 D C 0.073 176.238 176.300 -0.224 0.000 1.193 134 D CA 0.156 54.055 54.000 -0.169 0.000 0.881 134 D CB 0.781 41.447 40.800 -0.223 0.000 1.143 134 D HN 0.257 nan 8.370 nan 0.000 0.473 135 I N 3.520 123.916 120.570 -0.289 0.000 2.377 135 I HA 0.295 4.455 4.170 -0.016 0.000 0.293 135 I C 0.084 175.953 176.117 -0.415 0.000 0.987 135 I CA -0.624 60.547 61.300 -0.215 0.000 1.185 135 I CB 0.578 38.488 38.000 -0.150 0.000 1.341 135 I HN 0.103 nan 8.210 nan 0.000 0.455 136 F N 5.757 125.655 119.950 -0.086 0.000 2.421 136 F HA 0.527 5.046 4.527 -0.014 0.000 0.337 136 F C 0.464 176.170 175.800 -0.157 0.000 1.105 136 F CA -0.540 57.381 58.000 -0.131 0.000 1.049 136 F CB 1.406 40.320 39.000 -0.143 0.000 1.139 136 F HN 0.167 nan 8.300 nan 0.000 0.479 137 I N 3.298 123.849 120.570 -0.031 0.000 2.382 137 I HA 0.532 4.692 4.170 -0.016 0.000 0.285 137 I C -0.192 175.861 176.117 -0.106 0.000 1.007 137 I CA -0.683 60.572 61.300 -0.074 0.000 1.142 137 I CB 1.253 39.183 38.000 -0.116 0.000 1.289 137 I HN 0.657 nan 8.210 nan 0.000 0.453 138 A N 4.396 127.137 122.820 -0.131 0.000 2.282 138 A HA 0.795 5.105 4.320 -0.016 0.000 0.319 138 A C 0.629 178.152 177.584 -0.102 0.000 1.121 138 A CA -0.042 51.854 52.037 -0.235 0.000 0.836 138 A CB 0.970 19.665 19.000 -0.508 0.000 1.146 138 A HN 0.805 nan 8.150 nan 0.000 0.494 139 T N -1.050 113.416 114.554 -0.146 0.000 3.364 139 T HA 0.577 4.917 4.350 -0.016 0.000 0.179 139 T C 1.036 175.701 174.700 -0.058 0.000 0.939 139 T CA 0.605 62.682 62.100 -0.038 0.000 1.094 139 T CB -0.886 67.931 68.868 -0.086 0.000 1.532 139 T HN 1.604 nan 8.240 nan 0.000 0.346 140 A N 2.447 125.057 122.820 -0.350 0.000 2.483 140 A HA 0.358 4.668 4.320 -0.016 0.000 0.238 140 A C 1.384 178.610 177.584 -0.598 0.000 1.070 140 A CA 0.013 51.667 52.037 -0.639 0.000 0.770 140 A CB -0.442 17.624 19.000 -1.557 0.000 1.008 140 A HN 0.835 nan 8.150 nan 0.000 0.497 141 W N 1.661 122.777 121.300 -0.307 0.000 2.342 141 W HA -0.236 4.418 4.660 -0.010 0.000 0.297 141 W C 1.344 177.813 176.519 -0.083 0.000 1.213 141 W CA 1.488 58.791 57.345 -0.069 0.000 1.251 141 W CB -1.016 28.453 29.460 0.015 0.000 1.136 141 W HN 0.930 nan 8.180 nan 0.000 0.526 142 W N 3.227 123.910 121.300 -1.029 0.000 2.519 142 W HA 0.015 4.663 4.660 -0.019 0.000 0.266 142 W C 2.383 178.634 176.519 -0.448 0.000 1.253 142 W CA 2.546 59.271 57.345 -1.032 0.000 1.274 142 W CB -1.491 27.164 29.460 -1.342 0.000 1.114 142 W HN -0.103 nan 8.180 nan 0.000 0.596 143 T N -1.454 112.694 114.554 -0.676 0.000 2.857 143 T HA 0.076 4.416 4.350 -0.016 0.000 0.266 143 T C 1.979 176.396 174.700 -0.472 0.000 1.048 143 T CA 1.535 63.330 62.100 -0.509 0.000 1.139 143 T CB -0.752 67.809 68.868 -0.511 0.000 0.874 143 T HN 0.225 nan 8.240 nan 0.000 0.455 144 A N 0.275 122.804 122.820 -0.485 0.000 1.898 144 A HA 0.055 4.365 4.320 -0.016 0.000 0.216 144 A C 2.154 179.523 177.584 -0.358 0.000 1.181 144 A CA 1.369 53.055 52.037 -0.584 0.000 0.620 144 A CB -1.313 17.064 19.000 -1.038 0.000 0.819 144 A HN 0.605 nan 8.150 nan 0.000 0.442 145 Y N 0.699 120.844 120.300 -0.258 0.000 2.114 145 Y HA -0.218 4.319 4.550 -0.022 0.000 0.282 145 Y C 2.666 178.439 175.900 -0.212 0.000 1.165 145 Y CA 1.698 59.725 58.100 -0.121 0.000 1.148 145 Y CB -0.395 38.106 38.460 0.068 0.000 0.972 145 Y HN 0.321 nan 8.280 nan 0.000 0.504 146 A N 0.129 122.879 122.820 -0.116 0.000 1.873 146 A HA -0.063 4.248 4.320 -0.016 0.000 0.215 146 A C 2.425 179.714 177.584 -0.493 0.000 1.186 146 A CA 1.693 53.547 52.037 -0.304 0.000 0.616 146 A CB -1.546 17.076 19.000 -0.631 0.000 0.823 146 A HN 0.591 nan 8.150 nan 0.000 0.442 147 A N -0.392 122.073 122.820 -0.592 0.000 1.892 147 A HA -0.298 4.012 4.320 -0.016 0.000 0.218 147 A C 2.106 179.389 177.584 -0.501 0.000 1.188 147 A CA 1.958 53.608 52.037 -0.644 0.000 0.631 147 A CB -0.760 17.931 19.000 -0.515 0.000 0.822 147 A HN 0.661 nan 8.150 nan 0.000 0.447 148 Q N -1.173 118.324 119.800 -0.506 0.000 2.170 148 Q HA -0.157 4.174 4.340 -0.016 0.000 0.203 148 Q C 2.281 178.117 176.000 -0.273 0.000 0.976 148 Q CA 1.598 57.071 55.803 -0.550 0.000 0.858 148 Q CB -0.125 28.094 28.738 -0.866 0.000 0.907 148 Q HN 0.638 nan 8.270 nan 0.000 0.433 149 R N -0.138 120.204 120.500 -0.264 0.000 2.127 149 R HA 0.062 4.393 4.340 -0.016 0.000 0.217 149 R C 2.064 178.338 176.300 -0.043 0.000 1.074 149 R CA 0.611 56.636 56.100 -0.125 0.000 0.991 149 R CB 0.102 30.324 30.300 -0.131 0.000 0.895 149 R HN 0.233 nan 8.270 nan 0.000 0.450 150 I N -0.017 120.460 120.570 -0.156 0.000 2.252 150 I HA -0.233 3.927 4.170 -0.016 0.000 0.245 150 I C 1.978 178.156 176.117 0.102 0.000 1.102 150 I CA 0.992 62.234 61.300 -0.097 0.000 1.385 150 I CB -0.160 37.563 38.000 -0.463 0.000 1.064 150 I HN -0.018 nan 8.210 nan 0.000 0.414 151 V N 0.098 120.011 119.914 -0.002 0.000 2.332 151 V HA -0.318 3.792 4.120 -0.016 0.000 0.248 151 V C 2.631 178.823 176.094 0.163 0.000 1.055 151 V CA 2.295 64.666 62.300 0.119 0.000 1.038 151 V CB -0.518 31.362 31.823 0.095 0.000 0.651 151 V HN 0.461 nan 8.190 nan 0.000 0.450 152 S N -1.460 114.327 115.700 0.144 0.000 2.355 152 S HA -0.268 4.193 4.470 -0.016 0.000 0.222 152 S C 1.681 176.374 174.600 0.156 0.000 1.031 152 S CA 1.852 60.134 58.200 0.137 0.000 0.993 152 S CB -0.501 62.769 63.200 0.117 0.000 0.859 152 S HN 0.747 nan 8.310 nan 0.000 0.453 153 W N 2.004 123.315 121.300 0.019 0.000 2.342 153 W HA -0.154 4.495 4.660 -0.018 0.000 0.297 153 W C 2.395 178.947 176.519 0.054 0.000 1.213 153 W CA 1.800 59.159 57.345 0.023 0.000 1.251 153 W CB -0.547 28.923 29.460 0.017 0.000 1.136 153 W HN 0.423 nan 8.180 nan 0.000 0.526 154 Q N 0.205 120.157 119.800 0.253 0.000 2.046 154 Q HA -0.233 4.098 4.340 -0.016 0.000 0.200 154 Q C 2.477 178.479 176.000 0.003 0.000 0.975 154 Q CA 2.671 58.554 55.803 0.134 0.000 0.836 154 Q CB -0.467 28.498 28.738 0.378 0.000 0.896 154 Q HN 0.359 nan 8.270 nan 0.000 0.428 155 S N -0.127 115.591 115.700 0.031 0.000 2.423 155 S HA -0.127 4.333 4.470 -0.016 0.000 0.231 155 S C 1.221 175.783 174.600 -0.063 0.000 1.014 155 S CA 1.247 59.455 58.200 0.012 0.000 0.965 155 S CB -0.146 63.079 63.200 0.041 0.000 0.785 155 S HN 0.344 nan 8.310 nan 0.000 0.495 156 D N 1.718 122.037 120.400 -0.135 0.000 2.123 156 D HA 0.017 4.647 4.640 -0.016 0.000 0.200 156 D C 2.049 178.172 176.300 -0.295 0.000 0.976 156 D CA 1.592 55.486 54.000 -0.176 0.000 0.831 156 D CB -0.890 39.814 40.800 -0.159 0.000 0.974 156 D HN 0.429 nan 8.370 nan 0.000 0.469 157 T N -0.260 113.968 114.554 -0.543 0.000 2.777 157 T HA -0.134 4.206 4.350 -0.016 0.000 0.266 157 T C 1.343 175.675 174.700 -0.613 0.000 1.040 157 T CA 0.962 62.606 62.100 -0.760 0.000 1.141 157 T CB -0.268 67.726 68.868 -1.457 0.000 0.868 157 T HN 0.209 nan 8.240 nan 0.000 0.444 158 Y N 0.475 120.593 120.300 -0.305 0.000 2.457 158 Y HA 0.415 4.955 4.550 -0.016 0.000 0.263 158 Y C 1.656 177.474 175.900 -0.137 0.000 1.164 158 Y CA -0.559 57.423 58.100 -0.197 0.000 1.274 158 Y CB -0.093 38.253 38.460 -0.190 0.000 1.097 158 Y HN 0.278 nan 8.280 nan 0.000 0.523 159 G N 2.273 111.057 108.800 -0.026 0.000 2.371 159 G HA2 -0.290 3.661 3.960 -0.016 0.000 0.299 159 G HA3 -0.290 3.661 3.960 -0.016 0.000 0.299 159 G C 0.007 174.913 174.900 0.010 0.000 1.014 159 G CA 0.716 45.805 45.100 -0.019 0.000 1.097 159 G HN 0.555 nan 8.290 nan 0.000 0.512 160 I N -2.985 117.596 120.570 0.018 0.000 2.892 160 I HA 0.847 5.007 4.170 -0.016 0.000 0.306 160 I C -2.213 173.920 176.117 0.027 0.000 1.078 160 I CA -3.344 57.968 61.300 0.020 0.000 1.032 160 I CB 2.366 40.368 38.000 0.003 0.000 1.229 160 I HN -0.056 nan 8.210 nan 0.000 0.435 161 P HA 0.299 nan 4.420 nan 0.000 0.271 161 P C -2.624 174.713 177.300 0.062 0.000 1.218 161 P CA -1.187 61.940 63.100 0.044 0.000 0.780 161 P CB -0.492 31.236 31.700 0.047 0.000 0.901 162 P HA 0.037 nan 4.420 nan 0.000 0.262 162 P C 0.014 177.385 177.300 0.118 0.000 1.182 162 P CA 0.584 63.748 63.100 0.106 0.000 0.761 162 P CB 0.130 31.901 31.700 0.119 0.000 0.795 163 N N 2.330 121.110 118.700 0.133 0.000 2.467 163 N HA 0.116 4.847 4.740 -0.016 0.000 0.262 163 N C 0.194 175.800 175.510 0.159 0.000 1.234 163 N CA -0.170 52.963 53.050 0.139 0.000 0.952 163 N CB 0.495 39.067 38.487 0.140 0.000 1.158 163 N HN 0.290 nan 8.380 nan 0.000 0.463 164 K N 1.047 121.535 120.400 0.148 0.000 2.350 164 K HA 0.272 4.583 4.320 -0.016 0.000 0.279 164 K C 0.021 176.709 176.600 0.148 0.000 1.027 164 K CA 0.086 56.469 56.287 0.161 0.000 0.969 164 K CB 0.661 33.250 32.500 0.148 0.000 0.954 164 K HN 0.400 nan 8.250 nan 0.000 0.474 165 I N 3.402 124.069 120.570 0.162 0.000 2.392 165 I HA 0.142 4.302 4.170 -0.016 0.000 0.295 165 I C -0.482 175.704 176.117 0.115 0.000 0.985 165 I CA -1.095 60.269 61.300 0.107 0.000 1.221 165 I CB 1.160 39.177 38.000 0.028 0.000 1.366 165 I HN 0.299 nan 8.210 nan 0.000 0.467 166 L N 7.668 128.934 121.223 0.071 0.000 2.264 166 L HA 0.344 4.674 4.340 -0.016 0.000 0.289 166 L C -1.190 175.747 176.870 0.111 0.000 1.044 166 L CA -0.179 54.717 54.840 0.093 0.000 0.807 166 L CB 0.541 42.632 42.059 0.054 0.000 1.192 166 L HN 0.353 nan 8.230 nan 0.000 0.425 167 Y N 6.454 126.735 120.300 -0.032 0.000 2.388 167 Y HA 0.470 5.009 4.550 -0.018 0.000 0.328 167 Y C -0.375 175.447 175.900 -0.131 0.000 0.963 167 Y CA -1.753 56.301 58.100 -0.076 0.000 1.240 167 Y CB 0.897 39.314 38.460 -0.072 0.000 1.118 167 Y HN 0.487 nan 8.280 nan 0.000 0.484 168 I N 7.943 128.681 120.570 0.280 0.000 2.294 168 I HA 0.208 4.368 4.170 -0.016 0.000 0.295 168 I C -0.245 175.908 176.117 0.060 0.000 1.098 168 I CA 0.034 61.417 61.300 0.139 0.000 1.277 168 I CB 0.203 38.313 38.000 0.183 0.000 1.434 168 I HN 0.411 nan 8.210 nan 0.000 0.498 169 I N 6.720 127.154 120.570 -0.227 0.000 2.297 169 I HA 0.125 4.286 4.170 -0.016 0.000 0.291 169 I C 1.068 177.170 176.117 -0.026 0.000 1.033 169 I CA -0.358 60.767 61.300 -0.292 0.000 1.253 169 I CB 1.113 38.634 38.000 -0.798 0.000 1.396 169 I HN 0.598 nan 8.210 nan 0.000 0.476 170 Q N 3.071 122.934 119.800 0.106 0.000 2.376 170 Q HA 0.167 4.498 4.340 -0.016 0.000 0.206 170 Q C 0.019 176.115 176.000 0.159 0.000 0.921 170 Q CA 0.736 56.642 55.803 0.171 0.000 0.911 170 Q CB 0.662 29.522 28.738 0.203 0.000 1.032 170 Q HN 0.649 nan 8.270 nan 0.000 0.510 171 D N -1.588 118.922 120.400 0.183 0.000 2.725 171 D HA 0.102 4.732 4.640 -0.016 0.000 0.292 171 D C -1.626 174.842 176.300 0.280 0.000 1.288 171 D CA -0.711 53.415 54.000 0.209 0.000 0.784 171 D CB 0.707 41.628 40.800 0.202 0.000 1.308 171 D HN -0.060 nan 8.370 nan 0.000 0.429 172 F N 2.298 122.312 119.950 0.107 0.000 2.600 172 F HA 0.173 4.688 4.527 -0.020 0.000 0.345 172 F C 1.618 177.299 175.800 -0.198 0.000 1.271 172 F CA 0.112 58.163 58.000 0.086 0.000 1.138 172 F CB 0.167 39.139 39.000 -0.046 0.000 1.449 172 F HN 0.245 nan 8.300 nan 0.000 0.645 173 E N 3.797 123.704 120.200 -0.489 0.000 2.265 173 E HA -0.164 4.176 4.350 -0.016 0.000 0.196 173 E C -0.856 175.256 176.600 -0.815 0.000 0.996 173 E CA 0.720 56.527 56.400 -0.988 0.000 0.832 173 E CB -0.833 28.666 29.700 -0.334 0.000 0.756 173 E HN 0.565 nan 8.360 nan 0.000 0.491 174 P HA -0.145 nan 4.420 nan 0.000 0.219 174 P C 1.361 178.461 177.300 -0.333 0.000 1.146 174 P CA 1.506 64.081 63.100 -0.874 0.000 0.808 174 P CB -0.234 30.496 31.700 -1.617 0.000 0.779 175 G N -1.725 106.937 108.800 -0.230 0.000 2.535 175 G HA2 -0.195 3.756 3.960 -0.016 0.000 0.218 175 G HA3 -0.195 3.756 3.960 -0.016 0.000 0.218 175 G C 1.081 176.119 174.900 0.230 0.000 1.122 175 G CA -0.069 45.129 45.100 0.165 0.000 0.769 175 G HN 0.296 nan 8.290 nan 0.000 0.549 176 F N -0.956 118.931 119.950 -0.105 0.000 2.748 176 F HA 0.240 4.758 4.527 -0.014 0.000 0.299 176 F C 0.246 175.695 175.800 -0.585 0.000 1.154 176 F CA -0.413 57.359 58.000 -0.379 0.000 1.446 176 F CB 0.124 38.792 39.000 -0.552 0.000 1.112 176 F HN 0.052 nan 8.300 nan 0.000 0.584 177 Y N -0.351 120.129 120.300 0.299 0.000 2.576 177 Y HA 0.266 4.809 4.550 -0.012 0.000 0.346 177 Y C -0.031 176.028 175.900 0.265 0.000 1.018 177 Y CA -1.869 56.384 58.100 0.256 0.000 1.050 177 Y CB 0.772 39.375 38.460 0.238 0.000 1.280 177 Y HN -0.137 nan 8.280 nan 0.000 0.474 178 Q N 0.251 120.242 119.800 0.318 0.000 2.443 178 Q HA 0.145 4.476 4.340 -0.016 0.000 0.232 178 Q C -0.923 175.207 176.000 0.218 0.000 1.026 178 Q CA -0.718 55.176 55.803 0.151 0.000 0.924 178 Q CB 0.748 29.539 28.738 0.089 0.000 1.256 178 Q HN 0.590 nan 8.270 nan 0.000 0.519 179 W N 2.177 123.419 121.300 -0.097 0.000 2.476 179 W HA 0.092 4.761 4.660 0.014 0.000 0.338 179 W C 0.191 176.666 176.519 -0.072 0.000 1.328 179 W CA 0.929 58.107 57.345 -0.278 0.000 1.300 179 W CB -0.784 28.503 29.460 -0.289 0.000 1.252 179 W HN 0.919 nan 8.180 nan 0.000 0.568 180 S N -0.010 115.809 115.700 0.198 0.000 2.636 180 S HA 0.230 4.691 4.470 -0.016 0.000 0.266 180 S C 0.584 175.229 174.600 0.075 0.000 1.116 180 S CA -0.237 58.038 58.200 0.124 0.000 0.893 180 S CB 0.612 63.891 63.200 0.133 0.000 1.171 180 S HN 0.079 nan 8.310 nan 0.000 0.482 181 S N 0.708 116.417 115.700 0.016 0.000 2.348 181 S HA -0.134 4.327 4.470 -0.016 0.000 0.221 181 S C 1.847 176.370 174.600 -0.128 0.000 1.033 181 S CA 2.058 60.239 58.200 -0.031 0.000 1.010 181 S CB -0.773 62.410 63.200 -0.028 0.000 0.891 181 S HN 0.667 nan 8.310 nan 0.000 0.442 182 Q N 0.107 119.771 119.800 -0.226 0.000 2.112 182 Q HA -0.145 4.185 4.340 -0.016 0.000 0.206 182 Q C 1.844 177.418 176.000 -0.710 0.000 0.987 182 Q CA 1.729 57.184 55.803 -0.581 0.000 0.858 182 Q CB -0.635 27.493 28.738 -1.016 0.000 0.905 182 Q HN 0.683 nan 8.270 nan 0.000 0.420 183 Y N 0.347 120.397 120.300 -0.417 0.000 2.097 183 Y HA -0.263 4.275 4.550 -0.020 0.000 0.282 183 Y C 2.063 177.810 175.900 -0.256 0.000 1.152 183 Y CA 1.845 59.827 58.100 -0.196 0.000 1.136 183 Y CB -0.330 38.201 38.460 0.118 0.000 0.975 183 Y HN 0.076 nan 8.280 nan 0.000 0.498 184 V N -1.743 118.217 119.914 0.077 0.000 2.548 184 V HA -0.185 3.925 4.120 -0.016 0.000 0.249 184 V C 2.153 178.156 176.094 -0.152 0.000 1.055 184 V CA 1.693 64.010 62.300 0.029 0.000 1.065 184 V CB -1.028 30.839 31.823 0.073 0.000 0.681 184 V HN 0.452 nan 8.190 nan 0.000 0.462 185 L N 0.833 121.890 121.223 -0.277 0.000 2.017 185 L HA -0.047 4.283 4.340 -0.016 0.000 0.208 185 L C 3.092 179.608 176.870 -0.591 0.000 1.073 185 L CA 1.757 56.423 54.840 -0.290 0.000 0.745 185 L CB -0.931 40.944 42.059 -0.306 0.000 0.894 185 L HN 0.417 nan 8.230 nan 0.000 0.432 186 A N -0.264 121.749 122.820 -1.344 0.000 1.883 186 A HA -0.284 4.026 4.320 -0.016 0.000 0.217 186 A C 2.280 179.350 177.584 -0.857 0.000 1.186 186 A CA 2.075 53.216 52.037 -1.493 0.000 0.624 186 A CB -0.576 17.373 19.000 -1.751 0.000 0.822 186 A HN 0.492 nan 8.150 nan 0.000 0.444 187 E N 0.279 120.069 120.200 -0.684 0.000 2.152 187 E HA -0.150 4.190 4.350 -0.016 0.000 0.192 187 E C 2.122 178.575 176.600 -0.245 0.000 0.983 187 E CA 1.233 57.347 56.400 -0.476 0.000 0.818 187 E CB -0.123 29.491 29.700 -0.143 0.000 0.758 187 E HN 0.741 nan 8.360 nan 0.000 0.467 188 S N 0.076 115.703 115.700 -0.121 0.000 2.419 188 S HA -0.193 4.268 4.470 -0.016 0.000 0.235 188 S C 2.116 176.761 174.600 0.075 0.000 1.019 188 S CA 1.710 59.934 58.200 0.041 0.000 0.982 188 S CB -0.990 62.272 63.200 0.104 0.000 0.789 188 S HN 0.427 nan 8.310 nan 0.000 0.490 189 T N -1.870 112.676 114.554 -0.012 0.000 2.962 189 T HA -0.022 4.318 4.350 -0.016 0.000 0.270 189 T C 1.369 176.250 174.700 0.301 0.000 1.088 189 T CA 0.694 62.857 62.100 0.104 0.000 1.127 189 T CB -0.675 68.276 68.868 0.138 0.000 0.883 189 T HN 0.500 nan 8.240 nan 0.000 0.493 190 Y N 1.677 122.139 120.300 0.269 0.000 2.490 190 Y HA 0.406 4.947 4.550 -0.016 0.000 0.285 190 Y C 2.190 178.153 175.900 0.105 0.000 1.117 190 Y CA -0.479 57.741 58.100 0.200 0.000 1.262 190 Y CB -0.171 38.191 38.460 -0.162 0.000 1.043 190 Y HN 0.309 nan 8.280 nan 0.000 0.553 191 K N -0.736 119.837 120.400 0.289 0.000 2.374 191 K HA -0.010 4.301 4.320 -0.016 0.000 0.196 191 K C -0.163 176.544 176.600 0.178 0.000 1.023 191 K CA -0.269 56.150 56.287 0.221 0.000 1.103 191 K CB -0.045 32.581 32.500 0.210 0.000 0.848 191 K HN 0.075 nan 8.250 nan 0.000 0.528 192 Y N 2.385 122.745 120.300 0.099 0.000 2.895 192 Y HA -0.194 4.345 4.550 -0.019 0.000 0.334 192 Y C 0.767 176.705 175.900 0.064 0.000 1.261 192 Y CA 0.566 58.711 58.100 0.076 0.000 1.560 192 Y CB 0.404 38.924 38.460 0.100 0.000 1.253 192 Y HN -0.098 nan 8.280 nan 0.000 0.582 193 R N 3.818 124.009 120.500 -0.514 0.000 2.362 193 R HA 0.196 4.527 4.340 -0.016 0.000 0.227 193 R C 0.882 176.867 176.300 -0.524 0.000 0.905 193 R CA 0.246 56.119 56.100 -0.378 0.000 1.067 193 R CB 0.321 30.499 30.300 -0.204 0.000 1.078 193 R HN 0.864 nan 8.270 nan 0.000 0.516 194 G N 1.893 109.965 108.800 -1.213 0.000 2.616 194 G HA2 0.211 4.162 3.960 -0.016 0.000 0.268 194 G HA3 0.211 4.162 3.960 -0.016 0.000 0.268 194 G C -2.458 172.385 174.900 -0.096 0.000 1.213 194 G CA -1.041 43.672 45.100 -0.645 0.000 0.926 194 G HN -0.109 nan 8.290 nan 0.000 0.523 195 P HA 0.133 nan 4.420 nan 0.000 0.266 195 P C -0.613 176.881 177.300 0.323 0.000 1.215 195 P CA 0.502 63.719 63.100 0.195 0.000 0.763 195 P CB 0.602 32.402 31.700 0.166 0.000 0.806 196 Q N 3.108 123.109 119.800 0.335 0.000 2.281 196 Q HA 0.457 4.788 4.340 -0.016 0.000 0.263 196 Q C -1.527 174.688 176.000 0.359 0.000 0.989 196 Q CA -0.520 55.518 55.803 0.392 0.000 0.852 196 Q CB 1.469 30.552 28.738 0.574 0.000 1.337 196 Q HN 0.324 nan 8.270 nan 0.000 0.418 197 I N 2.708 123.434 120.570 0.261 0.000 2.336 197 I HA 0.583 4.743 4.170 -0.016 0.000 0.292 197 I C -0.119 176.014 176.117 0.027 0.000 0.991 197 I CA -0.701 60.715 61.300 0.193 0.000 1.227 197 I CB 1.726 39.865 38.000 0.232 0.000 1.366 197 I HN 0.641 nan 8.210 nan 0.000 0.466 198 A N 6.702 129.370 122.820 -0.253 0.000 2.290 198 A HA 0.673 4.984 4.320 -0.016 0.000 0.310 198 A C -0.452 176.808 177.584 -0.540 0.000 1.202 198 A CA -0.411 51.158 52.037 -0.781 0.000 0.837 198 A CB 0.810 18.698 19.000 -1.853 0.000 1.139 198 A HN 0.485 nan 8.150 nan 0.000 0.509 199 V N 3.753 123.381 119.914 -0.477 0.000 2.326 199 V HA 0.309 4.419 4.120 -0.016 0.000 0.281 199 V C -0.945 174.972 176.094 -0.294 0.000 1.015 199 V CA -0.232 61.938 62.300 -0.216 0.000 0.823 199 V CB 0.164 32.034 31.823 0.078 0.000 1.009 199 V HN 0.704 nan 8.190 nan 0.000 0.436 200 F N 2.853 122.718 119.950 -0.140 0.000 2.396 200 F HA 0.351 4.868 4.527 -0.018 0.000 0.343 200 F C 1.016 176.562 175.800 -0.423 0.000 1.104 200 F CA -0.415 57.430 58.000 -0.259 0.000 1.161 200 F CB 0.708 39.535 39.000 -0.289 0.000 1.146 200 F HN 0.390 nan 8.300 nan 0.000 0.522 201 N N 3.101 121.663 118.700 -0.231 0.000 2.402 201 N HA 0.165 4.896 4.740 -0.016 0.000 0.259 201 N C -0.610 174.794 175.510 -0.176 0.000 1.167 201 N CA 0.623 53.343 53.050 -0.551 0.000 0.949 201 N CB 0.082 38.604 38.487 0.058 0.000 1.212 201 N HN 0.810 nan 8.380 nan 0.000 0.493 202 S N 1.431 116.966 115.700 -0.275 0.000 3.114 202 S HA -0.135 4.325 4.470 -0.016 0.000 0.851 202 S C 0.691 175.177 174.600 -0.190 0.000 1.015 202 S CA 0.350 58.472 58.200 -0.129 0.000 1.274 202 S CB -0.829 62.220 63.200 -0.253 0.000 0.901 202 S HN 0.707 nan 8.310 nan 0.000 0.248 203 E N 1.555 121.564 120.200 -0.317 0.000 2.152 203 E HA -0.035 4.306 4.350 -0.016 0.000 0.192 203 E C 1.891 178.250 176.600 -0.402 0.000 0.983 203 E CA 1.166 57.130 56.400 -0.726 0.000 0.818 203 E CB -0.195 29.000 29.700 -0.841 0.000 0.758 203 E HN 0.656 nan 8.360 nan 0.000 0.467 204 L N 0.517 121.629 121.223 -0.185 0.000 2.012 204 L HA -0.226 4.105 4.340 -0.016 0.000 0.210 204 L C 2.627 179.444 176.870 -0.089 0.000 1.073 204 L CA 0.777 55.562 54.840 -0.092 0.000 0.748 204 L CB -0.414 41.611 42.059 -0.056 0.000 0.891 204 L HN 0.298 nan 8.230 nan 0.000 0.431 205 L N 0.260 121.418 121.223 -0.110 0.000 2.046 205 L HA -0.248 4.083 4.340 -0.016 0.000 0.208 205 L C 2.596 179.322 176.870 -0.239 0.000 1.077 205 L CA 1.845 56.670 54.840 -0.025 0.000 0.747 205 L CB -0.601 41.491 42.059 0.056 0.000 0.896 205 L HN 0.159 nan 8.230 nan 0.000 0.432 206 K N -0.859 119.169 120.400 -0.620 0.000 2.009 206 K HA -0.267 4.043 4.320 -0.016 0.000 0.210 206 K C 2.105 178.394 176.600 -0.518 0.000 1.049 206 K CA 2.143 57.769 56.287 -1.102 0.000 0.929 206 K CB -0.238 31.787 32.500 -0.791 0.000 0.714 206 K HN 0.464 nan 8.250 nan 0.000 0.440 207 Q N -0.825 118.790 119.800 -0.307 0.000 2.170 207 Q HA -0.212 4.118 4.340 -0.016 0.000 0.203 207 Q C 1.918 177.881 176.000 -0.061 0.000 0.976 207 Q CA 1.865 57.571 55.803 -0.161 0.000 0.858 207 Q CB -0.236 28.423 28.738 -0.132 0.000 0.907 207 Q HN 0.452 nan 8.270 nan 0.000 0.433 208 Y N -0.147 120.087 120.300 -0.111 0.000 2.145 208 Y HA -0.278 4.263 4.550 -0.016 0.000 0.286 208 Y C 1.581 177.445 175.900 -0.060 0.000 1.145 208 Y CA 1.528 59.585 58.100 -0.072 0.000 1.148 208 Y CB -0.142 38.303 38.460 -0.025 0.000 0.981 208 Y HN 0.023 nan 8.280 nan 0.000 0.507 209 F N 0.824 120.722 119.950 -0.086 0.000 2.134 209 F HA -0.237 4.282 4.527 -0.014 0.000 0.299 209 F C 2.166 177.964 175.800 -0.003 0.000 1.097 209 F CA 1.691 59.725 58.000 0.058 0.000 1.264 209 F CB -0.884 38.154 39.000 0.064 0.000 1.001 209 F HN 0.124 nan 8.300 nan 0.000 0.479 210 N N 0.438 119.186 118.700 0.080 0.000 2.104 210 N HA -0.183 4.547 4.740 -0.016 0.000 0.190 210 N C 1.466 176.918 175.510 -0.097 0.000 1.024 210 N CA 1.380 54.436 53.050 0.010 0.000 0.853 210 N CB -0.794 37.674 38.487 -0.031 0.000 1.008 210 N HN 0.243 nan 8.380 nan 0.000 0.424 211 N N 1.062 119.659 118.700 -0.172 0.000 2.166 211 N HA -0.081 4.649 4.740 -0.016 0.000 0.186 211 N C 1.134 176.456 175.510 -0.314 0.000 1.019 211 N CA 0.867 53.779 53.050 -0.230 0.000 0.856 211 N CB -0.110 38.224 38.487 -0.256 0.000 0.993 211 N HN 0.409 nan 8.380 nan 0.000 0.426 212 K N -0.204 119.927 120.400 -0.448 0.000 2.487 212 K HA 0.128 4.438 4.320 -0.016 0.000 0.192 212 K C 0.592 176.826 176.600 -0.610 0.000 1.027 212 K CA 0.470 56.410 56.287 -0.579 0.000 1.054 212 K CB 0.233 32.262 32.500 -0.786 0.000 0.824 212 K HN 0.233 nan 8.250 nan 0.000 0.510 213 G N 1.529 110.090 108.800 -0.398 0.000 2.171 213 G HA2 -0.258 3.693 3.960 -0.016 0.000 0.238 213 G HA3 -0.258 3.693 3.960 -0.016 0.000 0.238 213 G C -0.440 174.314 174.900 -0.242 0.000 1.039 213 G CA -0.281 44.658 45.100 -0.268 0.000 0.759 213 G HN 0.182 nan 8.290 nan 0.000 0.501 214 Y N 0.579 120.893 120.300 0.024 0.000 2.336 214 Y HA 0.486 5.023 4.550 -0.021 0.000 0.331 214 Y C 0.908 176.763 175.900 -0.074 0.000 1.211 214 Y CA -0.812 57.295 58.100 0.011 0.000 1.346 214 Y CB 0.716 39.292 38.460 0.194 0.000 1.271 214 Y HN 0.162 nan 8.280 nan 0.000 0.538 215 N N 2.630 121.254 118.700 -0.126 0.000 2.284 215 N HA 0.471 5.202 4.740 -0.016 0.000 0.300 215 N C -1.557 173.677 175.510 -0.459 0.000 1.047 215 N CA -0.487 52.473 53.050 -0.151 0.000 0.821 215 N CB 1.704 40.163 38.487 -0.045 0.000 1.337 215 N HN 0.405 nan 8.380 nan 0.000 0.482 216 F N -0.767 119.302 119.950 0.198 0.000 2.613 216 F HA 0.321 4.840 4.527 -0.013 0.000 0.314 216 F C 1.782 177.662 175.800 0.133 0.000 1.075 216 F CA -0.805 57.304 58.000 0.182 0.000 0.945 216 F CB 1.439 40.544 39.000 0.174 0.000 1.310 216 F HN 0.260 nan 8.300 nan 0.000 0.467 217 T N -0.642 114.106 114.554 0.323 0.000 2.720 217 T HA -0.092 4.249 4.350 -0.016 0.000 0.268 217 T C -0.129 174.682 174.700 0.184 0.000 1.037 217 T CA 1.466 63.693 62.100 0.212 0.000 1.144 217 T CB -0.200 68.788 68.868 0.199 0.000 0.864 217 T HN 0.404 nan 8.240 nan 0.000 0.444 218 D N -0.106 120.414 120.400 0.200 0.000 2.602 218 D HA 0.403 5.033 4.640 -0.016 0.000 0.236 218 D C -1.022 175.292 176.300 0.022 0.000 1.209 218 D CA -0.475 53.573 54.000 0.079 0.000 0.831 218 D CB 2.186 43.042 40.800 0.094 0.000 1.478 218 D HN 0.165 nan 8.370 nan 0.000 0.438 219 E N 0.889 120.992 120.200 -0.163 0.000 2.246 219 E HA 0.442 4.783 4.350 -0.016 0.000 0.266 219 E C -1.115 175.259 176.600 -0.377 0.000 0.880 219 E CA -0.592 55.741 56.400 -0.112 0.000 0.762 219 E CB 2.070 31.851 29.700 0.135 0.000 1.180 219 E HN 0.299 nan 8.360 nan 0.000 0.416 220 Y N 1.350 121.621 120.300 -0.049 0.000 2.662 220 Y HA 0.649 5.190 4.550 -0.016 0.000 0.335 220 Y C -0.342 175.530 175.900 -0.046 0.000 1.066 220 Y CA -1.043 56.922 58.100 -0.225 0.000 1.116 220 Y CB 1.512 39.553 38.460 -0.699 0.000 1.308 220 Y HN 0.499 nan 8.280 nan 0.000 0.502 221 F N -0.486 119.391 119.950 -0.121 0.000 2.693 221 F HA 0.735 5.253 4.527 -0.016 0.000 0.309 221 F C -2.080 173.785 175.800 0.109 0.000 1.129 221 F CA -2.053 55.911 58.000 -0.060 0.000 0.948 221 F CB 1.108 40.082 39.000 -0.042 0.000 1.315 221 F HN 0.258 nan 8.300 nan 0.000 0.447 222 F N 0.154 120.295 119.950 0.318 0.000 2.493 222 F HA 0.644 5.162 4.527 -0.016 0.000 0.329 222 F C -0.492 175.490 175.800 0.304 0.000 1.126 222 F CA -1.058 57.111 58.000 0.281 0.000 0.937 222 F CB 1.361 40.586 39.000 0.374 0.000 1.146 222 F HN 0.501 nan 8.300 nan 0.000 0.442 223 Q N 3.110 123.089 119.800 0.299 0.000 2.354 223 Q HA 0.326 4.656 4.340 -0.016 0.000 0.244 223 Q C -2.381 173.866 176.000 0.413 0.000 0.969 223 Q CA -1.648 54.284 55.803 0.214 0.000 0.885 223 Q CB 0.962 29.640 28.738 -0.100 0.000 1.241 223 Q HN 0.439 nan 8.270 nan 0.000 0.461 224 P HA 0.060 nan 4.420 nan 0.000 0.266 224 P C -0.658 177.072 177.300 0.718 0.000 1.195 224 P CA 0.448 63.967 63.100 0.699 0.000 0.768 224 P CB 0.512 32.590 31.700 0.631 0.000 0.838 225 K N 2.740 123.448 120.400 0.513 0.000 2.443 225 K HA 0.412 4.723 4.320 -0.016 0.000 0.252 225 K C -0.209 176.313 176.600 -0.131 0.000 0.933 225 K CA -1.119 55.235 56.287 0.112 0.000 0.792 225 K CB 1.716 34.207 32.500 -0.015 0.000 1.185 225 K HN 0.419 nan 8.250 nan 0.000 0.425 226 I N 3.613 123.688 120.570 -0.825 0.000 2.826 226 I HA -0.120 4.041 4.170 -0.016 0.000 0.295 226 I C 0.443 176.457 176.117 -0.173 0.000 1.213 226 I CA 0.284 61.177 61.300 -0.677 0.000 1.436 226 I CB 0.283 37.770 38.000 -0.854 0.000 1.348 226 I HN 0.662 nan 8.210 nan 0.000 0.570 227 N N 5.329 124.026 118.700 -0.005 0.000 2.294 227 N HA -0.137 4.593 4.740 -0.016 0.000 0.263 227 N C 0.869 176.410 175.510 0.052 0.000 1.281 227 N CA 0.949 54.020 53.050 0.036 0.000 0.846 227 N CB 1.150 39.695 38.487 0.097 0.000 1.061 227 N HN 0.835 nan 8.380 nan 0.000 0.478 228 T N 2.641 117.225 114.554 0.049 0.000 2.759 228 T HA -0.130 4.211 4.350 -0.016 0.000 0.269 228 T C 1.524 176.283 174.700 0.099 0.000 1.042 228 T CA 2.163 64.303 62.100 0.067 0.000 1.140 228 T CB -0.043 68.874 68.868 0.082 0.000 0.864 228 T HN 0.686 nan 8.240 nan 0.000 0.455 229 T N 2.283 116.914 114.554 0.128 0.000 2.708 229 T HA 0.021 4.362 4.350 -0.016 0.000 0.266 229 T C 1.893 176.779 174.700 0.310 0.000 1.037 229 T CA 1.331 63.547 62.100 0.194 0.000 1.146 229 T CB -0.424 68.560 68.868 0.194 0.000 0.865 229 T HN 0.316 nan 8.240 nan 0.000 0.435 230 L N 0.720 122.109 121.223 0.277 0.000 2.079 230 L HA -0.102 4.228 4.340 -0.016 0.000 0.210 230 L C 2.678 179.791 176.870 0.405 0.000 1.081 230 L CA 1.313 56.377 54.840 0.373 0.000 0.752 230 L CB -0.500 41.731 42.059 0.286 0.000 0.896 230 L HN 0.233 nan 8.230 nan 0.000 0.433 231 K N 0.248 120.771 120.400 0.205 0.000 2.281 231 K HA -0.167 4.143 4.320 -0.016 0.000 0.203 231 K C 1.625 178.260 176.600 0.058 0.000 1.046 231 K CA 1.055 57.396 56.287 0.089 0.000 0.938 231 K CB 0.051 32.559 32.500 0.012 0.000 0.737 231 K HN 0.335 nan 8.250 nan 0.000 0.458 232 N N -0.209 118.524 118.700 0.055 0.000 2.512 232 N HA -0.117 4.614 4.740 -0.016 0.000 0.183 232 N C 0.467 175.816 175.510 -0.267 0.000 1.073 232 N CA 0.981 53.942 53.050 -0.148 0.000 0.911 232 N CB 0.091 38.413 38.487 -0.274 0.000 0.964 232 N HN 0.358 nan 8.380 nan 0.000 0.447 233 Y N -0.346 120.011 120.300 0.094 0.000 2.445 233 Y HA 0.348 4.888 4.550 -0.016 0.000 0.247 233 Y C 1.869 177.783 175.900 0.023 0.000 1.129 233 Y CA -0.455 57.716 58.100 0.119 0.000 1.251 233 Y CB 0.327 38.928 38.460 0.236 0.000 1.176 233 Y HN -0.066 nan 8.280 nan 0.000 0.522 234 I N 0.561 121.129 120.570 -0.003 0.000 2.700 234 I HA -0.298 3.862 4.170 -0.016 0.000 0.261 234 I C 0.672 176.670 176.117 -0.199 0.000 1.219 234 I CA 1.626 62.713 61.300 -0.355 0.000 1.463 234 I CB 0.025 37.834 38.000 -0.319 0.000 1.092 234 I HN 0.339 nan 8.210 nan 0.000 0.452 235 N N -0.299 118.356 118.700 -0.076 0.000 2.282 235 N HA 0.006 4.736 4.740 -0.016 0.000 0.185 235 N C -0.156 175.350 175.510 -0.007 0.000 1.099 235 N CA -0.307 52.716 53.050 -0.044 0.000 0.878 235 N CB 0.312 38.777 38.487 -0.038 0.000 0.993 235 N HN 0.182 nan 8.380 nan 0.000 0.481 236 D N 1.635 122.054 120.400 0.032 0.000 2.443 236 D HA -0.055 4.575 4.640 -0.016 0.000 0.234 236 D C 0.359 176.696 176.300 0.061 0.000 1.172 236 D CA 0.567 54.609 54.000 0.069 0.000 0.878 236 D CB 0.599 41.491 40.800 0.153 0.000 1.204 236 D HN 0.018 nan 8.370 nan 0.000 0.453 237 K N 0.973 121.409 120.400 0.059 0.000 2.326 237 K HA 0.211 4.521 4.320 -0.016 0.000 0.275 237 K C -0.352 176.293 176.600 0.075 0.000 1.018 237 K CA -0.261 56.058 56.287 0.054 0.000 0.962 237 K CB 0.554 33.080 32.500 0.043 0.000 0.953 237 K HN 0.267 nan 8.250 nan 0.000 0.475 238 R N 3.048 123.592 120.500 0.073 0.000 2.437 238 R HA 0.143 4.473 4.340 -0.016 0.000 0.310 238 R C -0.963 175.386 176.300 0.082 0.000 0.955 238 R CA -0.861 55.295 56.100 0.093 0.000 0.851 238 R CB 1.618 31.984 30.300 0.111 0.000 1.161 238 R HN 0.429 nan 8.270 nan 0.000 0.446 239 Q N 2.854 122.704 119.800 0.083 0.000 2.730 239 Q HA 0.139 4.469 4.340 -0.016 0.000 0.244 239 Q C -0.891 175.168 176.000 0.097 0.000 1.176 239 Q CA -0.397 55.452 55.803 0.076 0.000 1.024 239 Q CB 0.454 29.227 28.738 0.060 0.000 1.215 239 Q HN 0.134 nan 8.270 nan 0.000 0.542 240 K N 1.961 122.439 120.400 0.130 0.000 2.484 240 K HA 0.036 4.346 4.320 -0.016 0.000 0.280 240 K C -0.256 176.467 176.600 0.205 0.000 1.013 240 K CA 0.457 56.860 56.287 0.192 0.000 1.029 240 K CB 0.395 33.067 32.500 0.286 0.000 0.902 240 K HN 0.588 nan 8.250 nan 0.000 0.481 241 E N 1.674 121.946 120.200 0.120 0.000 2.299 241 E HA 0.252 4.592 4.350 -0.016 0.000 0.260 241 E C -0.550 175.916 176.600 -0.223 0.000 0.944 241 E CA -0.969 55.436 56.400 0.009 0.000 0.815 241 E CB 1.380 31.072 29.700 -0.013 0.000 1.252 241 E HN 0.162 nan 8.360 nan 0.000 0.418 242 K N 1.617 121.720 120.400 -0.494 0.000 2.243 242 K HA 0.238 4.548 4.320 -0.016 0.000 0.232 242 K C -0.612 175.787 176.600 -0.334 0.000 1.237 242 K CA 0.275 55.905 56.287 -1.094 0.000 1.161 242 K CB -0.519 31.035 32.500 -1.575 0.000 1.505 242 K HN 0.264 nan 8.250 nan 0.000 0.271 243 I N 2.993 123.582 120.570 0.032 0.000 2.436 243 I HA 0.307 4.468 4.170 -0.016 0.000 0.289 243 I C -0.108 176.170 176.117 0.269 0.000 1.010 243 I CA -0.873 60.542 61.300 0.191 0.000 1.098 243 I CB 1.815 39.867 38.000 0.087 0.000 1.266 243 I HN 0.196 nan 8.210 nan 0.000 0.434 244 I N 6.823 127.525 120.570 0.220 0.000 2.297 244 I HA 0.209 4.369 4.170 -0.016 0.000 0.291 244 I C -0.526 175.616 176.117 0.041 0.000 1.033 244 I CA -0.568 60.752 61.300 0.035 0.000 1.253 244 I CB 1.264 39.182 38.000 -0.137 0.000 1.396 244 I HN 0.327 nan 8.210 nan 0.000 0.476 245 L N 8.875 130.123 121.223 0.042 0.000 2.264 245 L HA 0.475 4.806 4.340 -0.016 0.000 0.289 245 L C -0.512 176.402 176.870 0.074 0.000 1.044 245 L CA -0.135 54.748 54.840 0.072 0.000 0.807 245 L CB 1.322 43.431 42.059 0.084 0.000 1.192 245 L HN 0.267 nan 8.230 nan 0.000 0.425 246 V N 5.722 125.698 119.914 0.104 0.000 2.417 246 V HA 0.203 4.314 4.120 -0.016 0.000 0.291 246 V C -0.853 175.366 176.094 0.209 0.000 1.024 246 V CA -0.675 61.698 62.300 0.122 0.000 0.861 246 V CB 1.326 33.204 31.823 0.090 0.000 0.985 246 V HN 0.577 nan 8.190 nan 0.000 0.436 247 Y N 4.206 124.547 120.300 0.068 0.000 2.616 247 Y HA 0.554 5.094 4.550 -0.016 0.000 0.350 247 Y C 0.765 176.728 175.900 0.105 0.000 1.119 247 Y CA -0.970 57.170 58.100 0.067 0.000 1.467 247 Y CB 0.421 38.912 38.460 0.051 0.000 1.287 247 Y HN 0.640 nan 8.280 nan 0.000 0.504 248 G N 6.401 115.177 108.800 -0.040 0.000 2.377 248 G HA2 0.465 4.416 3.960 -0.016 0.000 0.316 248 G HA3 0.465 4.416 3.960 -0.016 0.000 0.316 248 G C -0.579 174.157 174.900 -0.273 0.000 1.115 248 G CA -0.907 44.228 45.100 0.058 0.000 0.952 248 G HN 0.627 nan 8.290 nan 0.000 0.441 249 R N 3.645 123.928 120.500 -0.360 0.000 2.607 249 R HA 0.182 4.512 4.340 -0.016 0.000 0.278 249 R C -2.169 173.888 176.300 -0.405 0.000 1.637 249 R CA -1.489 54.353 56.100 -0.431 0.000 1.325 249 R CB 2.515 32.541 30.300 -0.457 0.000 1.211 249 R HN 0.303 nan 8.270 nan 0.000 0.565 250 P HA -0.209 nan 4.420 nan 0.000 0.217 250 P C 1.311 178.456 177.300 -0.258 0.000 1.148 250 P CA 1.416 64.170 63.100 -0.577 0.000 0.828 250 P CB 0.337 31.581 31.700 -0.760 0.000 0.783 251 S N -2.132 113.424 115.700 -0.240 0.000 2.496 251 S HA 0.029 4.489 4.470 -0.016 0.000 0.224 251 S C 0.801 175.317 174.600 -0.141 0.000 0.996 251 S CA 0.101 58.206 58.200 -0.159 0.000 0.927 251 S CB -0.772 62.344 63.200 -0.141 0.000 0.774 251 S HN -0.106 nan 8.310 nan 0.000 0.524 252 V N 3.597 123.418 119.914 -0.156 0.000 2.277 252 V HA 0.320 4.430 4.120 -0.016 0.000 0.269 252 V C 0.730 176.762 176.094 -0.103 0.000 1.036 252 V CA -0.755 61.461 62.300 -0.141 0.000 0.821 252 V CB 1.008 32.749 31.823 -0.136 0.000 1.052 252 V HN 0.211 nan 8.190 nan 0.000 0.462 253 K N 3.229 123.572 120.400 -0.094 0.000 2.113 253 K HA -0.157 4.153 4.320 -0.016 0.000 0.208 253 K C 1.901 178.481 176.600 -0.033 0.000 1.047 253 K CA 1.242 57.498 56.287 -0.051 0.000 0.928 253 K CB -0.129 32.343 32.500 -0.046 0.000 0.716 253 K HN 0.449 nan 8.250 nan 0.000 0.446 254 R N 0.755 121.228 120.500 -0.046 0.000 2.200 254 R HA -0.079 4.252 4.340 -0.016 0.000 0.234 254 R C 1.367 177.666 176.300 -0.000 0.000 1.127 254 R CA 1.314 57.401 56.100 -0.021 0.000 0.989 254 R CB -0.276 30.018 30.300 -0.011 0.000 0.869 254 R HN 0.405 nan 8.270 nan 0.000 0.459 255 N N -0.133 118.569 118.700 0.004 0.000 2.336 255 N HA 0.135 4.865 4.740 -0.016 0.000 0.189 255 N C -0.189 175.345 175.510 0.040 0.000 1.113 255 N CA 0.345 53.417 53.050 0.037 0.000 0.858 255 N CB 0.694 39.177 38.487 -0.007 0.000 0.970 255 N HN 0.107 nan 8.380 nan 0.000 0.471 256 A N 0.652 123.488 122.820 0.027 0.000 2.560 256 A HA -0.264 4.047 4.320 -0.016 0.000 0.299 256 A C 0.977 178.579 177.584 0.029 0.000 1.484 256 A CA 0.317 52.367 52.037 0.022 0.000 0.749 256 A CB -2.448 16.553 19.000 0.002 0.000 1.072 256 A HN 0.576 nan 8.150 nan 0.000 0.426 257 F N 1.443 121.335 119.950 -0.097 0.000 2.095 257 F HA -0.200 4.317 4.527 -0.016 0.000 0.298 257 F C 2.486 178.221 175.800 -0.109 0.000 1.104 257 F CA 3.140 61.064 58.000 -0.126 0.000 1.232 257 F CB -0.544 38.349 39.000 -0.177 0.000 0.987 257 F HN 0.630 nan 8.300 nan 0.000 0.475 258 T N -0.899 113.579 114.554 -0.127 0.000 2.867 258 T HA -0.202 4.139 4.350 -0.016 0.000 0.268 258 T C 1.909 176.488 174.700 -0.202 0.000 1.057 258 T CA 1.234 63.209 62.100 -0.208 0.000 1.136 258 T CB -0.977 67.866 68.868 -0.042 0.000 0.874 258 T HN 0.318 nan 8.240 nan 0.000 0.466 259 L N 1.030 122.173 121.223 -0.133 0.000 2.083 259 L HA 0.160 4.491 4.340 -0.016 0.000 0.209 259 L C 2.288 179.071 176.870 -0.144 0.000 1.083 259 L CA 1.331 56.106 54.840 -0.107 0.000 0.752 259 L CB -0.672 41.349 42.059 -0.063 0.000 0.899 259 L HN 0.320 nan 8.230 nan 0.000 0.433 260 I N -1.837 118.616 120.570 -0.196 0.000 2.202 260 I HA -0.258 3.902 4.170 -0.016 0.000 0.242 260 I C 2.351 178.316 176.117 -0.253 0.000 1.091 260 I CA 1.116 62.292 61.300 -0.207 0.000 1.368 260 I CB -0.442 37.434 38.000 -0.205 0.000 1.058 260 I HN 0.064 nan 8.210 nan 0.000 0.410 261 V N 0.856 120.532 119.914 -0.396 0.000 2.287 261 V HA -0.269 3.841 4.120 -0.016 0.000 0.248 261 V C 2.544 178.527 176.094 -0.185 0.000 1.053 261 V CA 1.842 63.936 62.300 -0.343 0.000 1.027 261 V CB -0.664 30.872 31.823 -0.478 0.000 0.646 261 V HN 0.414 nan 8.190 nan 0.000 0.447 262 E N 0.258 120.362 120.200 -0.161 0.000 2.085 262 E HA -0.238 4.102 4.350 -0.016 0.000 0.194 262 E C 2.337 178.898 176.600 -0.066 0.000 0.994 262 E CA 1.616 57.960 56.400 -0.094 0.000 0.801 262 E CB -0.485 29.167 29.700 -0.080 0.000 0.743 262 E HN 0.607 nan 8.360 nan 0.000 0.453 263 A N 1.198 123.970 122.820 -0.080 0.000 1.898 263 A HA -0.112 4.199 4.320 -0.016 0.000 0.216 263 A C 2.387 179.960 177.584 -0.017 0.000 1.181 263 A CA 0.921 52.926 52.037 -0.054 0.000 0.620 263 A CB -0.634 18.317 19.000 -0.082 0.000 0.819 263 A HN 0.155 nan 8.150 nan 0.000 0.442 264 L N -0.739 120.458 121.223 -0.045 0.000 2.046 264 L HA -0.207 4.124 4.340 -0.016 0.000 0.208 264 L C 2.574 179.504 176.870 0.099 0.000 1.077 264 L CA 1.666 56.520 54.840 0.022 0.000 0.747 264 L CB -0.471 41.568 42.059 -0.033 0.000 0.896 264 L HN 0.364 nan 8.230 nan 0.000 0.432 265 K N 0.301 120.714 120.400 0.023 0.000 2.032 265 K HA -0.155 4.155 4.320 -0.016 0.000 0.209 265 K C 2.063 178.680 176.600 0.029 0.000 1.048 265 K CA 1.357 57.652 56.287 0.014 0.000 0.927 265 K CB -0.187 32.301 32.500 -0.020 0.000 0.712 265 K HN 0.254 nan 8.250 nan 0.000 0.441 266 I N 0.353 120.943 120.570 0.034 0.000 2.286 266 I HA -0.264 3.896 4.170 -0.016 0.000 0.248 266 I C 2.276 178.431 176.117 0.064 0.000 1.115 266 I CA 1.060 62.380 61.300 0.034 0.000 1.392 266 I CB -0.262 37.754 38.000 0.026 0.000 1.065 266 I HN 0.100 nan 8.210 nan 0.000 0.418 267 F N 1.489 121.415 119.950 -0.040 0.000 2.134 267 F HA -0.183 4.335 4.527 -0.016 0.000 0.299 267 F C 2.298 178.115 175.800 0.028 0.000 1.097 267 F CA 1.522 59.501 58.000 -0.035 0.000 1.264 267 F CB -0.425 38.519 39.000 -0.093 0.000 1.001 267 F HN -0.248 nan 8.300 nan 0.000 0.479 268 V N 0.528 120.406 119.914 -0.060 0.000 2.490 268 V HA -0.255 3.856 4.120 -0.016 0.000 0.250 268 V C 2.368 178.376 176.094 -0.143 0.000 1.061 268 V CA 1.851 64.066 62.300 -0.142 0.000 1.064 268 V CB -0.609 31.219 31.823 0.008 0.000 0.670 268 V HN 0.401 nan 8.190 nan 0.000 0.461 269 Q N -0.275 119.473 119.800 -0.087 0.000 2.123 269 Q HA -0.052 4.278 4.340 -0.016 0.000 0.196 269 Q C 2.233 178.190 176.000 -0.071 0.000 0.958 269 Q CA 1.173 56.936 55.803 -0.066 0.000 0.841 269 Q CB -0.095 28.621 28.738 -0.036 0.000 0.915 269 Q HN 0.567 nan 8.270 nan 0.000 0.455 270 K N -0.809 119.550 120.400 -0.068 0.000 2.314 270 K HA -0.023 4.287 4.320 -0.016 0.000 0.198 270 K C 0.094 176.683 176.600 -0.018 0.000 1.045 270 K CA -0.007 56.260 56.287 -0.034 0.000 0.988 270 K CB 0.322 32.820 32.500 -0.002 0.000 0.783 270 K HN -0.014 nan 8.250 nan 0.000 0.484 271 Y N 2.023 122.141 120.300 -0.304 0.000 2.367 271 Y HA 0.060 4.600 4.550 -0.016 0.000 0.342 271 Y C 0.321 176.074 175.900 -0.246 0.000 0.979 271 Y CA -1.125 56.774 58.100 -0.335 0.000 1.161 271 Y CB 0.793 38.839 38.460 -0.691 0.000 1.155 271 Y HN 0.007 nan 8.280 nan 0.000 0.503 272 D N 3.795 123.925 120.400 -0.450 0.000 2.317 272 D HA -0.038 4.592 4.640 -0.016 0.000 0.211 272 D C 1.125 177.151 176.300 -0.457 0.000 0.966 272 D CA 1.049 54.835 54.000 -0.357 0.000 0.876 272 D CB 0.233 40.900 40.800 -0.222 0.000 0.927 272 D HN 0.622 nan 8.370 nan 0.000 0.519 273 R N 0.411 120.361 120.500 -0.917 0.000 2.388 273 R HA 0.095 4.426 4.340 -0.016 0.000 0.247 273 R C 1.830 178.011 176.300 -0.198 0.000 0.931 273 R CA 0.087 55.846 56.100 -0.568 0.000 1.082 273 R CB 0.196 30.203 30.300 -0.489 0.000 1.135 273 R HN 0.065 nan 8.270 nan 0.000 0.525 274 S N 1.563 117.136 115.700 -0.212 0.000 2.419 274 S HA -0.180 4.281 4.470 -0.016 0.000 0.233 274 S C 1.731 176.477 174.600 0.244 0.000 1.016 274 S CA 1.233 59.527 58.200 0.156 0.000 0.974 274 S CB -0.307 62.794 63.200 -0.164 0.000 0.786 274 S HN 0.444 nan 8.310 nan 0.000 0.492 275 N N 1.909 120.666 118.700 0.095 0.000 2.443 275 N HA -0.162 4.569 4.740 -0.016 0.000 0.184 275 N C 1.082 176.656 175.510 0.106 0.000 1.037 275 N CA 1.204 54.307 53.050 0.088 0.000 0.896 275 N CB -0.550 37.951 38.487 0.023 0.000 0.959 275 N HN 0.660 nan 8.380 nan 0.000 0.442 276 E N -0.885 119.396 120.200 0.135 0.000 2.427 276 E HA -0.014 4.327 4.350 -0.016 0.000 0.196 276 E C -0.506 176.024 176.600 -0.116 0.000 1.028 276 E CA 0.312 56.709 56.400 -0.005 0.000 0.864 276 E CB 0.011 29.679 29.700 -0.053 0.000 0.813 276 E HN 0.397 nan 8.360 nan 0.000 0.514 277 W N 1.198 122.552 121.300 0.091 0.000 2.606 277 W HA 0.370 5.021 4.660 -0.015 0.000 0.332 277 W C 0.062 176.625 176.519 0.074 0.000 1.052 277 W CA -0.783 56.612 57.345 0.083 0.000 1.223 277 W CB 1.065 30.621 29.460 0.160 0.000 1.383 277 W HN -0.383 nan 8.180 nan 0.000 0.524 278 K N 2.932 123.488 120.400 0.261 0.000 2.156 278 K HA 0.550 4.861 4.320 -0.016 0.000 0.271 278 K C -0.727 175.997 176.600 0.207 0.000 0.995 278 K CA -0.557 55.843 56.287 0.187 0.000 0.890 278 K CB 0.945 33.507 32.500 0.103 0.000 1.073 278 K HN 0.374 nan 8.250 nan 0.000 0.454 279 I N 5.698 126.368 120.570 0.166 0.000 2.382 279 I HA 0.348 4.509 4.170 -0.016 0.000 0.285 279 I C -0.440 175.743 176.117 0.110 0.000 1.007 279 I CA -0.580 60.795 61.300 0.126 0.000 1.142 279 I CB 0.973 39.041 38.000 0.113 0.000 1.289 279 I HN 0.371 nan 8.210 nan 0.000 0.453 280 I N 4.239 124.868 120.570 0.097 0.000 2.530 280 I HA 0.379 4.539 4.170 -0.016 0.000 0.297 280 I C 0.080 176.261 176.117 0.108 0.000 1.011 280 I CA -0.548 60.808 61.300 0.092 0.000 1.107 280 I CB 2.192 40.239 38.000 0.078 0.000 1.285 280 I HN 0.463 nan 8.210 nan 0.000 0.436 281 S N 5.329 121.098 115.700 0.115 0.000 2.454 281 S HA 0.798 5.258 4.470 -0.016 0.000 0.306 281 S C -0.702 173.950 174.600 0.086 0.000 1.100 281 S CA -0.517 57.779 58.200 0.161 0.000 1.087 281 S CB 1.148 64.555 63.200 0.344 0.000 1.019 281 S HN 0.476 nan 8.310 nan 0.000 0.480 282 V N 1.899 121.873 119.914 0.100 0.000 3.040 282 V HA 1.016 5.127 4.120 -0.016 0.000 0.312 282 V C 0.833 176.931 176.094 0.007 0.000 1.115 282 V CA 0.033 62.356 62.300 0.039 0.000 0.998 282 V CB 0.857 32.718 31.823 0.062 0.000 1.042 282 V HN 1.348 nan 8.190 nan 0.000 0.433 283 G N 1.502 110.253 108.800 -0.081 0.000 2.799 283 G HA2 -0.104 3.846 3.960 -0.016 0.000 0.200 283 G HA3 -0.104 3.846 3.960 -0.016 0.000 0.200 283 G C 0.020 174.789 174.900 -0.218 0.000 1.206 283 G CA 0.388 45.405 45.100 -0.140 0.000 0.827 283 G HN 1.446 nan 8.290 nan 0.000 0.511 284 E N 0.423 120.501 120.200 -0.204 0.000 2.304 284 E HA 0.563 4.904 4.350 -0.016 0.000 0.277 284 E C -0.885 175.634 176.600 -0.135 0.000 0.898 284 E CA -0.855 55.426 56.400 -0.198 0.000 0.764 284 E CB 1.581 31.133 29.700 -0.247 0.000 1.216 284 E HN 0.118 nan 8.360 nan 0.000 0.419 285 K N 2.872 123.186 120.400 -0.142 0.000 2.416 285 K HA 0.134 4.444 4.320 -0.016 0.000 0.283 285 K C -1.127 175.409 176.600 -0.106 0.000 1.037 285 K CA 0.625 56.820 56.287 -0.153 0.000 0.995 285 K CB 0.054 32.482 32.500 -0.121 0.000 0.938 285 K HN 0.611 nan 8.250 nan 0.000 0.475 286 H N 0.283 119.277 119.070 -0.126 0.000 2.990 286 H HA 0.485 5.032 4.556 -0.016 0.000 0.343 286 H C -1.004 174.298 175.328 -0.044 0.000 1.270 286 H CA -1.224 54.752 56.048 -0.120 0.000 1.118 286 H CB 0.694 30.326 29.762 -0.217 0.000 1.861 286 H HN 0.333 nan 8.280 nan 0.000 0.544 287 K N 0.940 121.420 120.400 0.133 0.000 2.319 287 K HA 0.083 4.394 4.320 -0.016 0.000 0.265 287 K C -0.719 175.991 176.600 0.184 0.000 1.000 287 K CA -0.378 55.966 56.287 0.095 0.000 0.943 287 K CB 0.390 32.947 32.500 0.094 0.000 0.950 287 K HN 0.572 nan 8.250 nan 0.000 0.485 288 D N 1.523 121.979 120.400 0.094 0.000 2.443 288 D HA 0.107 4.737 4.640 -0.016 0.000 0.239 288 D C -0.083 176.364 176.300 0.245 0.000 1.136 288 D CA 0.333 54.421 54.000 0.147 0.000 0.879 288 D CB 0.418 41.250 40.800 0.053 0.000 1.195 288 D HN 0.257 nan 8.370 nan 0.000 0.443 289 I N 1.568 122.315 120.570 0.294 0.000 2.389 289 I HA 0.355 4.515 4.170 -0.016 0.000 0.288 289 I C 0.114 176.332 176.117 0.168 0.000 0.999 289 I CA -1.091 60.346 61.300 0.229 0.000 1.129 289 I CB 1.702 39.809 38.000 0.180 0.000 1.288 289 I HN 0.306 nan 8.210 nan 0.000 0.444 290 A N 7.061 129.932 122.820 0.086 0.000 2.454 290 A HA 0.395 4.706 4.320 -0.016 0.000 0.260 290 A C 0.709 178.192 177.584 -0.168 0.000 1.106 290 A CA 0.038 51.917 52.037 -0.263 0.000 0.780 290 A CB 0.171 19.064 19.000 -0.180 0.000 1.044 290 A HN 0.886 nan 8.150 nan 0.000 0.498 291 L N 2.465 123.566 121.223 -0.204 0.000 2.590 291 L HA 0.414 4.744 4.340 -0.016 0.000 0.227 291 L C 1.115 177.937 176.870 -0.080 0.000 1.099 291 L CA 0.646 55.433 54.840 -0.088 0.000 0.872 291 L CB -0.313 41.731 42.059 -0.024 0.000 1.088 291 L HN 1.078 nan 8.230 nan 0.000 0.479 292 G N 0.107 108.831 108.800 -0.126 0.000 2.515 292 G HA2 -0.099 3.852 3.960 -0.016 0.000 0.686 292 G HA3 -0.099 3.852 3.960 -0.016 0.000 0.686 292 G C -0.104 174.755 174.900 -0.068 0.000 1.274 292 G CA -0.582 44.469 45.100 -0.082 0.000 0.874 292 G HN 0.099 nan 8.290 nan 0.000 0.631 293 K N -0.938 119.435 120.400 -0.045 0.000 3.088 293 K HA -0.183 4.127 4.320 -0.016 0.000 0.273 293 K C 1.639 178.232 176.600 -0.011 0.000 1.111 293 K CA 1.928 58.200 56.287 -0.026 0.000 0.803 293 K CB -1.465 31.019 32.500 -0.026 0.000 1.226 293 K HN 2.710 nan 8.250 nan 0.000 0.485 294 G N -0.015 108.771 108.800 -0.023 0.000 2.189 294 G HA2 -0.329 3.622 3.960 -0.016 0.000 0.267 294 G HA3 -0.329 3.622 3.960 -0.016 0.000 0.267 294 G C 0.310 175.241 174.900 0.051 0.000 0.975 294 G CA 0.601 45.719 45.100 0.030 0.000 0.644 294 G HN 0.419 nan 8.290 nan 0.000 0.537 295 I N 0.758 121.314 120.570 -0.023 0.000 2.519 295 I HA 0.468 4.628 4.170 -0.016 0.000 0.287 295 I C 0.611 176.658 176.117 -0.117 0.000 1.047 295 I CA -0.509 60.807 61.300 0.027 0.000 1.381 295 I CB 0.780 38.816 38.000 0.059 0.000 1.417 295 I HN 0.106 nan 8.210 nan 0.000 0.540 296 H N 4.146 123.259 119.070 0.072 0.000 2.690 296 H HA 0.405 4.951 4.556 -0.016 0.000 0.368 296 H C -0.881 174.498 175.328 0.085 0.000 1.150 296 H CA -0.794 55.297 56.048 0.072 0.000 1.174 296 H CB 1.989 31.787 29.762 0.060 0.000 1.684 296 H HN 0.365 nan 8.280 nan 0.000 0.538 297 L N 3.115 124.462 121.223 0.206 0.000 2.342 297 L HA 0.254 4.584 4.340 -0.016 0.000 0.285 297 L C -0.717 176.275 176.870 0.203 0.000 1.095 297 L CA -0.368 54.586 54.840 0.190 0.000 0.843 297 L CB -0.317 41.854 42.059 0.186 0.000 1.201 297 L HN 0.540 nan 8.230 nan 0.000 0.445 298 N N 3.301 122.085 118.700 0.140 0.000 2.419 298 N HA 0.121 4.851 4.740 -0.016 0.000 0.264 298 N C -0.542 174.966 175.510 -0.003 0.000 1.031 298 N CA -0.145 52.943 53.050 0.064 0.000 0.951 298 N CB 1.555 40.073 38.487 0.051 0.000 1.101 298 N HN 0.604 nan 8.380 nan 0.000 0.488 299 S N 2.370 117.989 115.700 -0.136 0.000 2.489 299 S HA 0.312 4.772 4.470 -0.016 0.000 0.277 299 S C 1.028 175.522 174.600 -0.176 0.000 1.230 299 S CA -0.611 57.406 58.200 -0.306 0.000 1.053 299 S CB 0.193 62.914 63.200 -0.799 0.000 0.955 299 S HN 0.476 nan 8.310 nan 0.000 0.488 300 L N 4.913 126.067 121.223 -0.115 0.000 2.640 300 L HA 0.324 4.655 4.340 -0.016 0.000 0.230 300 L C 1.599 178.414 176.870 -0.092 0.000 1.123 300 L CA 0.162 54.956 54.840 -0.076 0.000 0.900 300 L CB -1.015 41.027 42.059 -0.028 0.000 1.146 300 L HN 1.045 nan 8.230 nan 0.000 0.484 301 G N 1.606 110.325 108.800 -0.135 0.000 2.564 301 G HA2 -0.384 3.567 3.960 -0.016 0.000 0.273 301 G HA3 -0.384 3.567 3.960 -0.016 0.000 0.273 301 G C 0.000 174.831 174.900 -0.115 0.000 1.242 301 G CA 0.051 45.072 45.100 -0.131 0.000 0.951 301 G HN 0.298 nan 8.290 nan 0.000 0.564 302 K N 0.494 120.821 120.400 -0.121 0.000 2.263 302 K HA 0.571 4.882 4.320 -0.016 0.000 0.282 302 K C 0.706 177.254 176.600 -0.087 0.000 1.089 302 K CA -0.567 55.642 56.287 -0.131 0.000 0.907 302 K CB -0.010 32.390 32.500 -0.166 0.000 1.148 302 K HN 0.464 nan 8.250 nan 0.000 0.470 303 L N 3.029 124.202 121.223 -0.084 0.000 2.466 303 L HA 0.202 4.532 4.340 -0.016 0.000 0.257 303 L C 0.999 177.862 176.870 -0.012 0.000 1.189 303 L CA -0.684 54.138 54.840 -0.030 0.000 0.813 303 L CB 0.791 42.859 42.059 0.015 0.000 1.118 303 L HN 0.751 nan 8.230 nan 0.000 0.471 304 T N -1.661 112.903 114.554 0.016 0.000 2.855 304 T HA 0.121 4.461 4.350 -0.016 0.000 0.314 304 T C 1.286 176.023 174.700 0.062 0.000 1.077 304 T CA -0.529 61.593 62.100 0.035 0.000 1.095 304 T CB 0.570 69.457 68.868 0.032 0.000 0.987 304 T HN 0.465 nan 8.240 nan 0.000 0.546 305 L N 0.592 121.863 121.223 0.081 0.000 2.187 305 L HA -0.118 4.212 4.340 -0.016 0.000 0.213 305 L C 2.775 179.658 176.870 0.021 0.000 1.100 305 L CA 1.488 56.400 54.840 0.121 0.000 0.765 305 L CB -0.644 41.493 42.059 0.131 0.000 0.904 305 L HN 0.736 nan 8.230 nan 0.000 0.437 306 E N -0.001 120.189 120.200 -0.016 0.000 2.028 306 E HA -0.181 4.160 4.350 -0.016 0.000 0.191 306 E C 1.858 178.338 176.600 -0.200 0.000 0.988 306 E CA 1.204 57.510 56.400 -0.157 0.000 0.799 306 E CB -0.185 29.509 29.700 -0.010 0.000 0.755 306 E HN 0.338 nan 8.360 nan 0.000 0.447 307 D N -0.326 120.035 120.400 -0.066 0.000 2.117 307 D HA -0.174 4.456 4.640 -0.016 0.000 0.197 307 D C 1.787 178.071 176.300 -0.027 0.000 0.987 307 D CA 0.860 54.835 54.000 -0.042 0.000 0.829 307 D CB -0.422 40.378 40.800 0.001 0.000 0.961 307 D HN 0.143 nan 8.370 nan 0.000 0.460 308 Y N 1.866 122.081 120.300 -0.142 0.000 2.114 308 Y HA -0.242 4.298 4.550 -0.016 0.000 0.282 308 Y C 2.240 177.977 175.900 -0.272 0.000 1.165 308 Y CA 1.422 59.425 58.100 -0.161 0.000 1.148 308 Y CB -0.747 37.639 38.460 -0.123 0.000 0.972 308 Y HN -0.043 nan 8.280 nan 0.000 0.504 309 A N -0.204 122.356 122.820 -0.434 0.000 1.908 309 A HA -0.251 4.060 4.320 -0.016 0.000 0.218 309 A C 2.059 179.370 177.584 -0.456 0.000 1.181 309 A CA 2.123 53.773 52.037 -0.644 0.000 0.627 309 A CB -1.169 17.374 19.000 -0.762 0.000 0.818 309 A HN 0.573 nan 8.150 nan 0.000 0.445 310 D N -0.788 119.423 120.400 -0.315 0.000 2.097 310 D HA -0.145 4.485 4.640 -0.016 0.000 0.195 310 D C 1.750 177.984 176.300 -0.110 0.000 0.989 310 D CA 1.270 55.180 54.000 -0.150 0.000 0.827 310 D CB -0.211 40.531 40.800 -0.096 0.000 0.966 310 D HN 0.209 nan 8.370 nan 0.000 0.456 311 L N 0.256 121.405 121.223 -0.122 0.000 2.083 311 L HA -0.048 4.283 4.340 -0.016 0.000 0.209 311 L C 2.120 178.920 176.870 -0.117 0.000 1.083 311 L CA 1.417 56.215 54.840 -0.071 0.000 0.752 311 L CB -0.599 41.455 42.059 -0.007 0.000 0.899 311 L HN 0.214 nan 8.230 nan 0.000 0.433 312 L N -0.885 120.152 121.223 -0.310 0.000 2.046 312 L HA -0.238 4.092 4.340 -0.016 0.000 0.208 312 L C 2.540 179.370 176.870 -0.067 0.000 1.077 312 L CA 1.402 56.021 54.840 -0.368 0.000 0.747 312 L CB -0.557 40.871 42.059 -1.051 0.000 0.896 312 L HN 0.237 nan 8.230 nan 0.000 0.432 313 K N -0.122 120.289 120.400 0.018 0.000 2.147 313 K HA -0.143 4.167 4.320 -0.016 0.000 0.205 313 K C 2.151 178.824 176.600 0.122 0.000 1.049 313 K CA 1.150 57.548 56.287 0.186 0.000 0.936 313 K CB -0.093 32.521 32.500 0.190 0.000 0.722 313 K HN 0.354 nan 8.250 nan 0.000 0.446 314 R N 0.448 120.989 120.500 0.068 0.000 2.173 314 R HA 0.094 4.424 4.340 -0.016 0.000 0.208 314 R C 0.638 176.987 176.300 0.081 0.000 1.035 314 R CA 0.129 56.271 56.100 0.070 0.000 1.004 314 R CB 0.222 30.547 30.300 0.043 0.000 0.917 314 R HN -0.045 nan 8.270 nan 0.000 0.462 315 S N 0.040 115.783 115.700 0.072 0.000 2.584 315 S HA 0.153 4.613 4.470 -0.016 0.000 0.273 315 S C 0.699 175.378 174.600 0.130 0.000 1.311 315 S CA -0.537 57.714 58.200 0.086 0.000 1.034 315 S CB 1.851 65.088 63.200 0.062 0.000 0.939 315 S HN 0.071 nan 8.310 nan 0.000 0.513 316 S N 0.758 116.550 115.700 0.153 0.000 2.564 316 S HA 0.362 4.823 4.470 -0.016 0.000 0.231 316 S C 0.306 175.011 174.600 0.175 0.000 1.067 316 S CA -0.013 58.319 58.200 0.220 0.000 0.908 316 S CB 0.172 63.525 63.200 0.255 0.000 0.809 316 S HN 0.569 nan 8.310 nan 0.000 0.491 317 I N 1.235 121.871 120.570 0.110 0.000 2.608 317 I HA 0.610 4.770 4.170 -0.016 0.000 0.295 317 I C -0.121 175.989 176.117 -0.013 0.000 1.049 317 I CA -0.800 60.501 61.300 0.001 0.000 1.063 317 I CB 2.164 40.063 38.000 -0.168 0.000 1.248 317 I HN 0.162 nan 8.210 nan 0.000 0.424 318 G N 5.916 114.703 108.800 -0.022 0.000 2.524 318 G HA2 0.813 4.763 3.960 -0.016 0.000 0.310 318 G HA3 0.813 4.763 3.960 -0.016 0.000 0.310 318 G C -1.169 173.710 174.900 -0.035 0.000 1.279 318 G CA -0.453 44.642 45.100 -0.008 0.000 0.974 318 G HN 0.462 nan 8.290 nan 0.000 0.484 319 I N 1.184 121.746 120.570 -0.013 0.000 2.439 319 I HA 0.456 4.616 4.170 -0.016 0.000 0.285 319 I C -0.369 175.779 176.117 0.053 0.000 1.021 319 I CA -0.596 60.693 61.300 -0.017 0.000 1.091 319 I CB 2.200 40.164 38.000 -0.061 0.000 1.242 319 I HN 0.408 nan 8.210 nan 0.000 0.439 320 S N 7.380 123.108 115.700 0.048 0.000 2.720 320 S HA 0.647 5.107 4.470 -0.016 0.000 0.278 320 S C -0.936 173.704 174.600 0.067 0.000 1.172 320 S CA -0.466 57.798 58.200 0.107 0.000 1.019 320 S CB 0.816 64.044 63.200 0.047 0.000 1.049 320 S HN 0.428 nan 8.310 nan 0.000 0.483 321 L N 3.896 125.179 121.223 0.100 0.000 2.331 321 L HA 0.767 5.098 4.340 -0.016 0.000 0.275 321 L C -0.470 176.439 176.870 0.065 0.000 1.022 321 L CA -0.847 54.024 54.840 0.052 0.000 0.812 321 L CB 1.834 43.911 42.059 0.030 0.000 1.257 321 L HN 0.590 nan 8.230 nan 0.000 0.435 322 M N 4.199 123.811 119.600 0.019 0.000 2.134 322 M HA 0.380 4.851 4.480 -0.016 0.000 0.249 322 M C -1.266 174.996 176.300 -0.063 0.000 0.955 322 M CA -0.306 54.995 55.300 0.003 0.000 1.037 322 M CB 0.839 33.442 32.600 0.006 0.000 2.110 322 M HN 0.225 nan 8.290 nan 0.000 0.449 323 I N 3.083 123.600 120.570 -0.087 0.000 2.349 323 I HA 0.420 4.580 4.170 -0.016 0.000 0.302 323 I C 0.176 176.016 176.117 -0.462 0.000 1.180 323 I CA 0.253 61.425 61.300 -0.213 0.000 1.405 323 I CB -1.853 36.081 38.000 -0.110 0.000 1.474 323 I HN 0.795 nan 8.210 nan 0.000 0.632 324 S N 7.602 122.885 115.700 -0.695 0.000 2.714 324 S HA 0.314 4.775 4.470 -0.016 0.000 0.284 324 S C -2.429 171.942 174.600 -0.382 0.000 1.019 324 S CA -0.618 57.202 58.200 -0.634 0.000 0.856 324 S CB 1.603 64.680 63.200 -0.204 0.000 1.075 324 S HN 0.198 nan 8.310 nan 0.000 0.455 325 P HA -0.081 nan 4.420 nan 0.000 0.220 325 P C 0.553 177.805 177.300 -0.080 0.000 1.148 325 P CA 0.826 63.858 63.100 -0.113 0.000 0.803 325 P CB -0.484 31.035 31.700 -0.302 0.000 0.782 326 H N 1.998 120.984 119.070 -0.140 0.000 2.897 326 H HA 0.026 4.572 4.556 -0.016 0.000 0.347 326 H C -1.233 174.001 175.328 -0.157 0.000 1.068 326 H CA -0.734 55.247 56.048 -0.110 0.000 1.426 326 H CB 1.088 30.816 29.762 -0.057 0.000 1.410 326 H HN -0.021 nan 8.280 nan 0.000 0.597 327 P HA -0.095 nan 4.420 nan 0.000 0.224 327 P C 0.014 177.223 177.300 -0.151 0.000 1.157 327 P CA 1.165 64.057 63.100 -0.347 0.000 0.799 327 P CB 0.158 31.532 31.700 -0.544 0.000 0.809 328 S N -1.654 114.093 115.700 0.077 0.000 3.657 328 S HA -0.226 4.234 4.470 -0.016 0.000 0.793 328 S C 0.361 174.843 174.600 -0.195 0.000 1.375 328 S CA 0.395 58.593 58.200 -0.004 0.000 1.212 328 S CB -1.989 61.240 63.200 0.048 0.000 0.468 328 S HN 0.104 nan 8.310 nan 0.000 0.550 329 Y N 0.810 121.170 120.300 0.100 0.000 2.301 329 Y HA 0.228 4.769 4.550 -0.016 0.000 0.295 329 Y C -0.309 175.593 175.900 0.004 0.000 1.126 329 Y CA 0.970 59.128 58.100 0.096 0.000 1.154 329 Y CB -1.695 36.868 38.460 0.172 0.000 1.075 329 Y HN 0.487 nan 8.280 nan 0.000 0.534 330 P HA -0.154 nan 4.420 nan 0.000 0.216 330 P C -1.443 175.840 177.300 -0.028 0.000 1.153 330 P CA 2.267 65.310 63.100 -0.095 0.000 0.858 330 P CB -1.140 30.211 31.700 -0.582 0.000 0.789 331 P HA -0.137 nan 4.420 nan 0.000 0.216 331 P C 1.494 178.773 177.300 -0.035 0.000 1.150 331 P CA 1.323 64.393 63.100 -0.051 0.000 0.837 331 P CB -0.560 31.087 31.700 -0.088 0.000 0.786 332 L N -0.747 120.451 121.223 -0.042 0.000 2.072 332 L HA -0.118 4.212 4.340 -0.016 0.000 0.205 332 L C 2.390 179.326 176.870 0.110 0.000 1.079 332 L CA 1.468 56.259 54.840 -0.083 0.000 0.752 332 L CB -1.089 40.742 42.059 -0.382 0.000 0.906 332 L HN -0.012 nan 8.230 nan 0.000 0.436 333 E N 0.282 120.602 120.200 0.199 0.000 2.051 333 E HA -0.239 4.101 4.350 -0.016 0.000 0.192 333 E C 2.287 179.060 176.600 0.289 0.000 0.991 333 E CA 1.433 58.028 56.400 0.326 0.000 0.799 333 E CB -0.211 29.646 29.700 0.261 0.000 0.748 333 E HN 0.446 nan 8.360 nan 0.000 0.449 334 M N 0.587 120.268 119.600 0.134 0.000 2.117 334 M HA -0.165 4.305 4.480 -0.016 0.000 0.262 334 M C 2.552 178.916 176.300 0.107 0.000 1.065 334 M CA 1.529 56.886 55.300 0.096 0.000 1.114 334 M CB -0.311 32.316 32.600 0.044 0.000 1.361 334 M HN 0.149 nan 8.290 nan 0.000 0.408 335 A N -0.519 122.302 122.820 0.001 0.000 1.933 335 A HA -0.201 4.110 4.320 -0.016 0.000 0.218 335 A C 1.571 178.971 177.584 -0.307 0.000 1.175 335 A CA 1.793 53.689 52.037 -0.235 0.000 0.628 335 A CB -1.118 17.566 19.000 -0.526 0.000 0.814 335 A HN 0.534 nan 8.150 nan 0.000 0.444 336 H N -2.928 116.082 119.070 -0.101 0.000 2.556 336 H HA 0.192 4.738 4.556 -0.016 0.000 0.268 336 H C 0.436 175.744 175.328 -0.033 0.000 0.996 336 H CA 0.665 56.707 56.048 -0.010 0.000 1.157 336 H CB -0.082 29.748 29.762 0.113 0.000 1.355 336 H HN 0.548 nan 8.280 nan 0.000 0.597 337 F N -0.897 119.103 119.950 0.083 0.000 2.639 337 F HA 0.279 4.796 4.527 -0.016 0.000 0.302 337 F C 1.474 177.306 175.800 0.053 0.000 1.097 337 F CA 0.293 58.329 58.000 0.060 0.000 1.294 337 F CB 0.943 39.950 39.000 0.012 0.000 1.027 337 F HN 0.208 nan 8.300 nan 0.000 0.550 338 G N 0.648 109.544 108.800 0.160 0.000 2.141 338 G HA2 -0.270 3.681 3.960 -0.016 0.000 0.242 338 G HA3 -0.270 3.681 3.960 -0.016 0.000 0.242 338 G C -0.138 174.849 174.900 0.146 0.000 0.982 338 G CA -0.395 44.787 45.100 0.137 0.000 0.662 338 G HN 0.125 nan 8.290 nan 0.000 0.527 339 L N 1.079 122.384 121.223 0.135 0.000 2.350 339 L HA 0.579 4.910 4.340 -0.016 0.000 0.275 339 L C 1.025 177.948 176.870 0.088 0.000 1.099 339 L CA -0.619 54.291 54.840 0.116 0.000 0.808 339 L CB 0.692 42.806 42.059 0.091 0.000 1.149 339 L HN 0.057 nan 8.230 nan 0.000 0.442 340 R N 2.281 122.834 120.500 0.088 0.000 2.267 340 R HA 0.385 4.716 4.340 -0.016 0.000 0.319 340 R C -1.024 175.286 176.300 0.016 0.000 1.067 340 R CA -0.420 55.714 56.100 0.057 0.000 0.936 340 R CB 0.605 30.940 30.300 0.059 0.000 1.006 340 R HN 0.317 nan 8.270 nan 0.000 0.452 341 V N 5.616 125.534 119.914 0.006 0.000 2.417 341 V HA 0.399 4.510 4.120 -0.016 0.000 0.291 341 V C 0.696 176.771 176.094 -0.032 0.000 1.024 341 V CA -0.753 61.538 62.300 -0.015 0.000 0.861 341 V CB 1.826 33.639 31.823 -0.016 0.000 0.985 341 V HN 0.571 nan 8.190 nan 0.000 0.436 342 I N 4.261 124.801 120.570 -0.050 0.000 2.325 342 I HA 0.473 4.634 4.170 -0.016 0.000 0.291 342 I C 0.459 176.549 176.117 -0.046 0.000 1.019 342 I CA 0.545 61.810 61.300 -0.058 0.000 1.302 342 I CB 1.429 39.376 38.000 -0.088 0.000 1.401 342 I HN 0.716 nan 8.210 nan 0.000 0.485 343 T N 5.350 119.876 114.554 -0.045 0.000 2.696 343 T HA 0.417 4.758 4.350 -0.016 0.000 0.291 343 T C -1.385 173.291 174.700 -0.041 0.000 1.095 343 T CA -0.816 61.258 62.100 -0.044 0.000 1.026 343 T CB 1.570 70.400 68.868 -0.064 0.000 1.390 343 T HN 0.751 nan 8.240 nan 0.000 0.513 344 N N 1.273 119.952 118.700 -0.035 0.000 2.269 344 N HA 0.394 5.125 4.740 -0.016 0.000 0.304 344 N C -1.059 174.444 175.510 -0.012 0.000 1.072 344 N CA -0.771 52.271 53.050 -0.014 0.000 0.802 344 N CB 1.814 40.310 38.487 0.015 0.000 1.348 344 N HN 0.493 nan 8.380 nan 0.000 0.484 345 K N 0.732 121.129 120.400 -0.004 0.000 2.319 345 K HA 0.100 4.411 4.320 -0.016 0.000 0.265 345 K C -1.279 175.374 176.600 0.089 0.000 1.000 345 K CA 0.085 56.373 56.287 0.001 0.000 0.943 345 K CB 0.502 32.988 32.500 -0.023 0.000 0.950 345 K HN 0.606 nan 8.250 nan 0.000 0.485 346 Y N 2.426 122.689 120.300 -0.061 0.000 2.298 346 Y HA 0.034 4.573 4.550 -0.018 0.000 0.322 346 Y C -0.096 175.794 175.900 -0.017 0.000 1.138 346 Y CA -0.307 57.770 58.100 -0.039 0.000 1.127 346 Y CB 0.558 38.986 38.460 -0.053 0.000 1.178 346 Y HN 0.826 nan 8.280 nan 0.000 0.428 347 E N 1.470 121.448 120.200 -0.370 0.000 3.357 347 E HA -0.404 3.937 4.350 -0.016 0.000 0.416 347 E C 0.808 177.384 176.600 -0.040 0.000 1.565 347 E CA 1.901 58.195 56.400 -0.176 0.000 1.422 347 E CB -0.858 28.834 29.700 -0.014 0.000 1.536 347 E HN 0.910 nan 8.360 nan 0.000 0.459 348 N N 2.714 121.438 118.700 0.042 0.000 2.494 348 N HA -0.083 4.648 4.740 -0.016 0.000 0.182 348 N C 0.745 176.266 175.510 0.019 0.000 1.076 348 N CA 0.725 53.792 53.050 0.029 0.000 0.908 348 N CB 0.079 38.593 38.487 0.045 0.000 0.967 348 N HN 0.272 nan 8.380 nan 0.000 0.449 349 K N 0.982 121.389 120.400 0.012 0.000 2.258 349 K HA 0.068 4.379 4.320 -0.016 0.000 0.284 349 K C -1.369 175.180 176.600 -0.086 0.000 1.051 349 K CA -0.312 55.938 56.287 -0.061 0.000 0.923 349 K CB 0.611 33.059 32.500 -0.087 0.000 1.046 349 K HN -0.158 nan 8.250 nan 0.000 0.474 350 D N 5.760 126.081 120.400 -0.131 0.000 2.328 350 D HA 0.113 4.744 4.640 -0.016 0.000 0.243 350 D C 0.565 176.745 176.300 -0.201 0.000 1.324 350 D CA -0.394 53.535 54.000 -0.118 0.000 0.966 350 D CB 0.767 41.546 40.800 -0.035 0.000 1.324 350 D HN 0.588 nan 8.370 nan 0.000 0.549 351 L N 1.786 122.811 121.223 -0.331 0.000 2.622 351 L HA -0.057 4.274 4.340 -0.016 0.000 0.233 351 L C 2.233 179.054 176.870 -0.082 0.000 1.156 351 L CA 0.626 55.198 54.840 -0.447 0.000 0.866 351 L CB -0.425 41.356 42.059 -0.463 0.000 0.980 351 L HN 0.299 nan 8.230 nan 0.000 0.448 352 S N 0.639 116.325 115.700 -0.024 0.000 2.402 352 S HA -0.163 4.298 4.470 -0.016 0.000 0.229 352 S C 1.403 176.067 174.600 0.107 0.000 1.021 352 S CA 1.318 59.542 58.200 0.040 0.000 0.974 352 S CB -0.554 62.657 63.200 0.018 0.000 0.800 352 S HN 0.649 nan 8.310 nan 0.000 0.484 353 N N -0.830 117.966 118.700 0.160 0.000 2.270 353 N HA 0.165 4.895 4.740 -0.016 0.000 0.198 353 N C 0.507 176.214 175.510 0.329 0.000 1.117 353 N CA -0.173 52.996 53.050 0.198 0.000 0.845 353 N CB -0.406 38.178 38.487 0.162 0.000 0.980 353 N HN 0.420 nan 8.380 nan 0.000 0.486 354 W N 0.314 121.645 121.300 0.052 0.000 2.576 354 W HA 0.272 4.922 4.660 -0.016 0.000 0.275 354 W C 0.633 177.211 176.519 0.098 0.000 1.241 354 W CA 0.596 57.989 57.345 0.080 0.000 1.328 354 W CB -0.013 29.494 29.460 0.079 0.000 1.092 354 W HN 0.140 nan 8.180 nan 0.000 0.586 355 H N -1.160 118.025 119.070 0.191 0.000 3.112 355 H HA 0.089 4.636 4.556 -0.016 0.000 0.347 355 H C 1.076 176.420 175.328 0.027 0.000 1.188 355 H CA 0.553 56.633 56.048 0.054 0.000 1.240 355 H CB 1.557 31.319 29.762 0.000 0.000 1.920 355 H HN -0.115 nan 8.280 nan 0.000 0.535 356 S N 2.699 118.318 115.700 -0.135 0.000 2.423 356 S HA -0.127 4.334 4.470 -0.016 0.000 0.231 356 S C 1.132 175.797 174.600 0.108 0.000 1.014 356 S CA 1.014 59.203 58.200 -0.018 0.000 0.965 356 S CB 0.096 63.239 63.200 -0.096 0.000 0.785 356 S HN 0.536 nan 8.310 nan 0.000 0.495 357 N N 1.289 120.177 118.700 0.314 0.000 2.512 357 N HA 0.225 4.956 4.740 -0.016 0.000 0.183 357 N C -0.001 175.582 175.510 0.121 0.000 1.073 357 N CA 0.372 53.553 53.050 0.218 0.000 0.911 357 N CB -0.297 38.321 38.487 0.218 0.000 0.964 357 N HN 0.550 nan 8.380 nan 0.000 0.447 358 I N 1.205 121.852 120.570 0.129 0.000 2.325 358 I HA 0.118 4.279 4.170 -0.016 0.000 0.291 358 I C -0.355 175.779 176.117 0.028 0.000 1.019 358 I CA -0.550 60.780 61.300 0.051 0.000 1.302 358 I CB 1.355 39.381 38.000 0.044 0.000 1.401 358 I HN -0.339 nan 8.210 nan 0.000 0.485 359 V N 5.541 125.456 119.914 0.002 0.000 2.350 359 V HA 0.212 4.323 4.120 -0.016 0.000 0.276 359 V C 0.253 176.331 176.094 -0.026 0.000 1.028 359 V CA -0.322 61.972 62.300 -0.011 0.000 0.860 359 V CB 1.383 33.193 31.823 -0.020 0.000 0.990 359 V HN 0.757 nan 8.190 nan 0.000 0.453 360 S N 6.277 121.961 115.700 -0.025 0.000 2.438 360 S HA 0.633 5.094 4.470 -0.016 0.000 0.316 360 S C -0.561 174.022 174.600 -0.029 0.000 1.084 360 S CA -0.613 57.566 58.200 -0.036 0.000 1.107 360 S CB 0.289 63.462 63.200 -0.044 0.000 0.981 360 S HN 0.580 nan 8.310 nan 0.000 0.466 361 L N 4.956 126.161 121.223 -0.031 0.000 2.290 361 L HA 0.408 4.739 4.340 -0.016 0.000 0.284 361 L C 1.460 178.317 176.870 -0.021 0.000 1.078 361 L CA -0.280 54.544 54.840 -0.026 0.000 0.815 361 L CB 1.181 43.223 42.059 -0.029 0.000 1.162 361 L HN 0.780 nan 8.230 nan 0.000 0.435 362 E N 1.929 122.117 120.200 -0.021 0.000 2.075 362 E HA -0.118 4.223 4.350 -0.016 0.000 0.190 362 E C 0.595 177.183 176.600 -0.019 0.000 0.969 362 E CA 0.232 56.619 56.400 -0.022 0.000 0.815 362 E CB 0.428 30.113 29.700 -0.024 0.000 0.776 362 E HN 0.569 nan 8.360 nan 0.000 0.457 363 Q N 1.406 121.195 119.800 -0.018 0.000 2.344 363 Q HA 0.203 4.533 4.340 -0.016 0.000 0.253 363 Q C -1.516 174.475 176.000 -0.015 0.000 1.050 363 Q CA -0.051 55.742 55.803 -0.016 0.000 0.912 363 Q CB 0.875 29.603 28.738 -0.016 0.000 1.258 363 Q HN 0.136 nan 8.270 nan 0.000 0.443 364 L N 5.631 126.848 121.223 -0.010 0.000 2.287 364 L HA 0.463 4.793 4.340 -0.016 0.000 0.280 364 L C -1.319 175.543 176.870 -0.013 0.000 1.055 364 L CA 0.034 54.869 54.840 -0.010 0.000 0.863 364 L CB -0.019 42.043 42.059 0.004 0.000 1.245 364 L HN 0.828 nan 8.230 nan 0.000 0.432 365 N N 2.524 121.212 118.700 -0.020 0.000 2.732 365 N HA 0.590 5.320 4.740 -0.016 0.000 0.259 365 N C -2.670 172.822 175.510 -0.029 0.000 1.402 365 N CA -1.770 51.266 53.050 -0.023 0.000 0.829 365 N CB 0.842 39.318 38.487 -0.018 0.000 1.495 365 N HN -0.117 nan 8.380 nan 0.000 0.511 366 P HA -0.120 nan 4.420 nan 0.000 0.216 366 P C 0.474 177.760 177.300 -0.024 0.000 1.153 366 P CA 1.567 64.646 63.100 -0.035 0.000 0.858 366 P CB 0.248 31.929 31.700 -0.033 0.000 0.789 367 E N -0.775 119.414 120.200 -0.017 0.000 2.077 367 E HA -0.161 4.180 4.350 -0.016 0.000 0.193 367 E C 1.874 178.466 176.600 -0.013 0.000 0.989 367 E CA 1.149 57.544 56.400 -0.009 0.000 0.800 367 E CB -0.825 28.871 29.700 -0.008 0.000 0.746 367 E HN 0.245 nan 8.360 nan 0.000 0.452 368 N N 0.294 118.982 118.700 -0.020 0.000 2.142 368 N HA -0.063 4.667 4.740 -0.016 0.000 0.186 368 N C 1.857 177.344 175.510 -0.039 0.000 1.023 368 N CA 0.866 53.900 53.050 -0.026 0.000 0.852 368 N CB -0.137 38.335 38.487 -0.025 0.000 0.998 368 N HN 0.200 nan 8.380 nan 0.000 0.424 369 I N 1.070 121.611 120.570 -0.048 0.000 2.226 369 I HA -0.233 3.927 4.170 -0.016 0.000 0.245 369 I C 2.317 178.381 176.117 -0.088 0.000 1.100 369 I CA 1.011 62.266 61.300 -0.075 0.000 1.374 369 I CB -0.394 37.557 38.000 -0.082 0.000 1.057 369 I HN 0.053 nan 8.210 nan 0.000 0.413 370 A N 0.519 123.315 122.820 -0.041 0.000 1.877 370 A HA -0.277 4.034 4.320 -0.016 0.000 0.216 370 A C 2.351 179.948 177.584 0.022 0.000 1.186 370 A CA 2.042 54.093 52.037 0.022 0.000 0.620 370 A CB -0.706 18.337 19.000 0.071 0.000 0.822 370 A HN 0.520 nan 8.150 nan 0.000 0.443 371 E N -0.741 119.456 120.200 -0.005 0.000 2.031 371 E HA -0.182 4.158 4.350 -0.016 0.000 0.193 371 E C 2.020 178.592 176.600 -0.047 0.000 0.994 371 E CA 1.810 58.202 56.400 -0.014 0.000 0.800 371 E CB -0.272 29.421 29.700 -0.012 0.000 0.752 371 E HN 0.526 nan 8.360 nan 0.000 0.447 372 T N 1.749 116.265 114.554 -0.063 0.000 2.665 372 T HA -0.199 4.141 4.350 -0.016 0.000 0.268 372 T C 1.785 176.401 174.700 -0.140 0.000 1.035 372 T CA 1.281 63.330 62.100 -0.084 0.000 1.151 372 T CB -0.343 68.476 68.868 -0.082 0.000 0.862 372 T HN 0.102 nan 8.240 nan 0.000 0.438 373 L N 1.113 122.218 121.223 -0.197 0.000 2.042 373 L HA -0.061 4.270 4.340 -0.016 0.000 0.210 373 L C 2.494 179.159 176.870 -0.343 0.000 1.076 373 L CA 1.412 56.033 54.840 -0.366 0.000 0.749 373 L CB -0.823 40.882 42.059 -0.591 0.000 0.893 373 L HN 0.103 nan 8.230 nan 0.000 0.432 374 V N -0.470 119.328 119.914 -0.192 0.000 2.343 374 V HA -0.293 3.818 4.120 -0.016 0.000 0.247 374 V C 2.445 178.391 176.094 -0.247 0.000 1.051 374 V CA 1.910 64.006 62.300 -0.340 0.000 1.036 374 V CB -0.527 31.167 31.823 -0.215 0.000 0.654 374 V HN 0.513 nan 8.190 nan 0.000 0.451 375 E N 0.040 120.164 120.200 -0.127 0.000 2.058 375 E HA -0.221 4.120 4.350 -0.016 0.000 0.194 375 E C 2.245 178.817 176.600 -0.046 0.000 0.997 375 E CA 1.449 57.815 56.400 -0.056 0.000 0.801 375 E CB -0.255 29.424 29.700 -0.036 0.000 0.746 375 E HN 0.493 nan 8.360 nan 0.000 0.450 376 L N 0.477 121.641 121.223 -0.098 0.000 2.046 376 L HA -0.226 4.105 4.340 -0.016 0.000 0.208 376 L C 2.699 179.555 176.870 -0.024 0.000 1.077 376 L CA 0.783 55.584 54.840 -0.065 0.000 0.747 376 L CB -0.491 41.490 42.059 -0.130 0.000 0.896 376 L HN 0.326 nan 8.230 nan 0.000 0.432 377 C N -0.533 118.653 119.300 -0.190 0.000 2.413 377 C HA -0.191 4.260 4.460 -0.016 0.000 0.276 377 C C 2.958 178.149 174.990 0.335 0.000 1.236 377 C CA 0.653 59.633 59.018 -0.064 0.000 1.735 377 C CB -0.584 26.894 27.740 -0.436 0.000 2.031 377 C HN 0.485 nan 8.230 nan 0.000 0.474 378 M N 1.421 121.136 119.600 0.193 0.000 2.213 378 M HA -0.098 4.372 4.480 -0.016 0.000 0.263 378 M C 2.374 178.816 176.300 0.237 0.000 1.062 378 M CA 1.921 57.376 55.300 0.258 0.000 1.105 378 M CB -1.309 31.397 32.600 0.176 0.000 1.385 378 M HN 0.629 nan 8.290 nan 0.000 0.417 379 S N -0.590 115.228 115.700 0.198 0.000 2.561 379 S HA -0.090 4.371 4.470 -0.016 0.000 0.225 379 S C 1.601 176.336 174.600 0.225 0.000 0.977 379 S CA 0.109 58.410 58.200 0.167 0.000 0.926 379 S CB -0.940 62.331 63.200 0.118 0.000 0.769 379 S HN 0.468 nan 8.310 nan 0.000 0.533 380 F N 2.606 122.672 119.950 0.193 0.000 2.699 380 F HA 0.201 4.718 4.527 -0.016 0.000 0.298 380 F C 0.382 176.273 175.800 0.153 0.000 1.154 380 F CA 0.198 58.328 58.000 0.216 0.000 1.457 380 F CB -0.649 38.590 39.000 0.397 0.000 1.106 380 F HN 0.246 nan 8.300 nan 0.000 0.585 389 E N 1.898 122.067 120.200 -0.051 0.000 1.996 389 E HA 0.067 4.408 4.350 -0.016 0.000 0.197 389 E C -0.033 176.475 176.600 -0.155 0.000 1.002 389 E CA 1.381 57.732 56.400 -0.082 0.000 0.840 389 E CB -0.039 29.627 29.700 -0.057 0.000 0.786 389 E HN 0.238 nan 8.360 nan 0.000 0.469 390 S N -1.043 114.514 115.700 -0.239 0.000 2.509 390 S HA 0.581 5.042 4.470 -0.016 0.000 0.297 390 S C -1.004 173.326 174.600 -0.450 0.000 1.118 390 S CA -0.594 57.458 58.200 -0.248 0.000 1.074 390 S CB 1.640 64.752 63.200 -0.146 0.000 1.038 390 S HN 0.216 nan 8.310 nan 0.000 0.498 391 S N 1.819 117.352 115.700 -0.279 0.000 2.547 391 S HA 0.509 4.970 4.470 -0.016 0.000 0.281 391 S C -0.922 173.634 174.600 -0.073 0.000 1.118 391 S CA -0.721 57.350 58.200 -0.214 0.000 0.947 391 S CB 0.583 63.716 63.200 -0.111 0.000 1.053 391 S HN 0.603 nan 8.310 nan 0.000 0.482 392 N N 3.120 121.800 118.700 -0.033 0.000 2.351 392 N HA 0.282 5.012 4.740 -0.016 0.000 0.254 392 N C -0.324 175.130 175.510 -0.094 0.000 1.241 392 N CA 0.050 53.079 53.050 -0.036 0.000 0.883 392 N CB 0.602 39.080 38.487 -0.015 0.000 1.202 392 N HN 0.790 nan 8.380 nan 0.000 0.512 393 M N -2.080 117.440 119.600 -0.133 0.000 3.200 393 M HA 0.410 4.880 4.480 -0.016 0.000 0.335 393 M C 0.280 176.278 176.300 -0.503 0.000 1.446 393 M CA -0.356 54.675 55.300 -0.449 0.000 0.691 393 M CB 0.681 32.959 32.600 -0.537 0.000 1.409 393 M HN -0.291 nan 8.290 nan 0.000 0.488 394 M N 0.864 120.363 119.600 -0.168 0.000 2.149 394 M HA -0.082 4.388 4.480 -0.016 0.000 0.261 394 M C 1.923 178.168 176.300 -0.092 0.000 1.064 394 M CA 1.922 57.184 55.300 -0.062 0.000 1.102 394 M CB -1.362 31.251 32.600 0.023 0.000 1.369 394 M HN 0.810 nan 8.290 nan 0.000 0.408 395 F N -0.840 119.143 119.950 0.055 0.000 2.225 395 F HA -0.279 4.239 4.527 -0.015 0.000 0.302 395 F C 2.275 178.134 175.800 0.098 0.000 1.068 395 F CA 1.254 59.288 58.000 0.056 0.000 1.327 395 F CB -1.737 37.282 39.000 0.032 0.000 1.043 395 F HN 0.097 nan 8.300 nan 0.000 0.506 396 Y N 2.665 122.560 120.300 -0.676 0.000 2.352 396 Y HA -0.038 4.503 4.550 -0.016 0.000 0.292 396 Y C 1.655 177.455 175.900 -0.166 0.000 1.136 396 Y CA 1.346 59.221 58.100 -0.376 0.000 1.227 396 Y CB -0.155 37.972 38.460 -0.555 0.000 0.991 396 Y HN 0.341 nan 8.280 nan 0.000 0.545 397 I N -2.510 117.932 120.570 -0.213 0.000 3.817 397 I HA 0.404 4.565 4.170 -0.016 0.000 0.325 397 I C -0.355 175.721 176.117 -0.068 0.000 1.550 397 I CA -0.395 60.778 61.300 -0.212 0.000 1.100 397 I CB -0.106 37.800 38.000 -0.156 0.000 1.216 397 I HN -0.082 nan 8.210 nan 0.000 0.481 398 N N 1.383 120.075 118.700 -0.013 0.000 3.255 398 N HA 0.292 5.023 4.740 -0.016 0.000 0.359 398 N C 0.518 176.077 175.510 0.081 0.000 1.463 398 N CA -0.415 52.658 53.050 0.039 0.000 0.695 398 N CB 0.491 39.011 38.487 0.054 0.000 1.581 398 N HN 0.301 nan 8.380 nan 0.000 0.622 399 E N -0.361 119.894 120.200 0.092 0.000 3.625 399 E HA -0.350 3.990 4.350 -0.016 0.000 0.476 399 E C -0.711 176.030 176.600 0.234 0.000 1.675 399 E CA 2.442 58.915 56.400 0.121 0.000 1.355 399 E CB -0.192 29.569 29.700 0.102 0.000 1.246 399 E HN 0.353 nan 8.360 nan 0.000 0.386 400 F N -1.984 117.952 119.950 -0.024 0.000 2.307 400 F HA 0.018 4.536 4.527 -0.015 0.000 0.316 400 F C -0.888 174.867 175.800 -0.075 0.000 0.830 400 F CA 0.401 58.369 58.000 -0.054 0.000 0.902 400 F CB -0.563 38.408 39.000 -0.048 0.000 4.028 400 F HN 0.559 nan 8.300 nan 0.000 0.165 401 N N 1.275 119.980 118.700 0.008 0.000 2.740 401 N HA -0.202 4.529 4.740 -0.016 0.000 0.248 401 N C 0.812 176.187 175.510 -0.225 0.000 1.062 401 N CA 1.200 54.231 53.050 -0.031 0.000 0.704 401 N CB -0.550 37.986 38.487 0.081 0.000 0.968 401 N HN 0.781 nan 8.380 nan 0.000 0.547 402 E N -1.227 118.686 120.200 -0.479 0.000 2.409 402 E HA -0.143 4.197 4.350 -0.016 0.000 0.198 402 E C 0.408 176.654 176.600 -0.589 0.000 1.024 402 E CA 0.808 56.906 56.400 -0.502 0.000 0.861 402 E CB -0.294 29.016 29.700 -0.651 0.000 0.788 402 E HN 0.579 nan 8.360 nan 0.000 0.521 403 F N 1.946 121.675 119.950 -0.368 0.000 2.983 403 F HA 0.214 4.731 4.527 -0.016 0.000 0.307 403 F C 1.466 176.798 175.800 -0.780 0.000 1.218 403 F CA -0.517 56.987 58.000 -0.826 0.000 1.323 403 F CB 0.716 39.285 39.000 -0.719 0.000 0.989 403 F HN 0.028 nan 8.300 nan 0.000 0.509 404 S N -0.310 115.185 115.700 -0.342 0.000 2.507 404 S HA -0.207 4.254 4.470 -0.016 0.000 0.235 404 S C 1.573 176.084 174.600 -0.148 0.000 0.988 404 S CA 0.621 58.719 58.200 -0.170 0.000 0.944 404 S CB -0.941 62.236 63.200 -0.037 0.000 0.762 404 S HN 0.599 nan 8.310 nan 0.000 0.526 405 F N 0.155 120.069 119.950 -0.060 0.000 2.743 405 F HA 0.405 4.923 4.527 -0.015 0.000 0.297 405 F C 1.725 177.372 175.800 -0.254 0.000 1.131 405 F CA -0.656 57.255 58.000 -0.149 0.000 1.426 405 F CB -0.565 38.305 39.000 -0.218 0.000 1.116 405 F HN 0.014 nan 8.300 nan 0.000 0.583 406 I N 2.052 122.280 120.570 -0.570 0.000 2.113 406 I HA -0.315 3.845 4.170 -0.016 0.000 0.242 406 I C 2.221 178.186 176.117 -0.253 0.000 1.064 406 I CA 1.691 62.675 61.300 -0.527 0.000 1.320 406 I CB -1.111 36.443 38.000 -0.744 0.000 1.028 406 I HN 0.287 nan 8.210 nan 0.000 0.406 407 K N 0.160 120.463 120.400 -0.162 0.000 2.097 407 K HA -0.203 4.107 4.320 -0.016 0.000 0.205 407 K C 1.992 178.615 176.600 0.037 0.000 1.050 407 K CA 1.218 57.486 56.287 -0.032 0.000 0.938 407 K CB -0.202 32.283 32.500 -0.025 0.000 0.718 407 K HN 0.357 nan 8.250 nan 0.000 0.442 408 E N 1.176 121.397 120.200 0.035 0.000 2.153 408 E HA -0.176 4.164 4.350 -0.016 0.000 0.194 408 E C 1.791 178.454 176.600 0.105 0.000 0.988 408 E CA 0.879 57.335 56.400 0.094 0.000 0.811 408 E CB 0.067 29.856 29.700 0.148 0.000 0.746 408 E HN 0.290 nan 8.360 nan 0.000 0.466 409 I N 0.759 121.354 120.570 0.041 0.000 2.406 409 I HA -0.168 3.993 4.170 -0.016 0.000 0.249 409 I C 2.063 178.300 176.117 0.200 0.000 1.122 409 I CA 0.817 62.175 61.300 0.096 0.000 1.431 409 I CB -0.245 37.797 38.000 0.070 0.000 1.087 409 I HN 0.116 nan 8.210 nan 0.000 0.424 410 E N 0.966 121.308 120.200 0.237 0.000 2.209 410 E HA -0.205 4.135 4.350 -0.016 0.000 0.196 410 E C 1.668 178.439 176.600 0.286 0.000 0.993 410 E CA 0.885 57.482 56.400 0.328 0.000 0.819 410 E CB -0.028 29.902 29.700 0.383 0.000 0.745 410 E HN 0.489 nan 8.360 nan 0.000 0.477 411 E N 0.627 120.944 120.200 0.195 0.000 2.427 411 E HA -0.087 4.253 4.350 -0.016 0.000 0.196 411 E C 1.124 177.815 176.600 0.153 0.000 1.028 411 E CA 0.628 57.121 56.400 0.155 0.000 0.864 411 E CB 0.038 29.811 29.700 0.121 0.000 0.813 411 E HN 0.243 nan 8.360 nan 0.000 0.514 412 K N 0.324 120.825 120.400 0.169 0.000 2.358 412 K HA 0.253 4.564 4.320 -0.016 0.000 0.197 412 K C 0.699 177.388 176.600 0.148 0.000 1.025 412 K CA 0.031 56.411 56.287 0.156 0.000 1.104 412 K CB 0.717 33.323 32.500 0.176 0.000 0.855 412 K HN -0.016 nan 8.250 nan 0.000 0.531 413 L N 0.000 121.323 121.223 0.167 0.000 2.949 413 L HA 0.000 4.331 4.340 -0.016 0.000 0.249 413 L CA 0.000 54.932 54.840 0.153 0.000 0.813 413 L CB 0.000 42.094 42.059 0.059 0.000 0.961 413 L HN 0.000 nan 8.230 nan 0.000 0.502