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 1vf7_1_E DATA FIRST_RESID 23 DATA SEQUENCE QTVTLNTELP GRTNAFRIAE VRPQVNGIIL KRLFKEGSDV KAGQQLYQID DATA SEQUENCE PATYEADYQS AQANLASTQE QAQRYKLLVA DQAVSKQQYA DANAAYLQSK DATA SEQUENCE AAVEQARINL RYTKVLSPIS GRIGRSAVTE GALVTNGQAN AMATVQQLDP DATA SEQUENCE IYVDVTQPST ALLRLRRELA SGQLERAGDN AAKVSLKLED GSQYPLEGRL DATA SEQUENCE EFSEVSVDEG TGSVTIRAVF PNPNNELLPG MFVHAQLQEG VKQKAILAPQ DATA SEQUENCE QG 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 23 Q HA 0.000 nan 4.340 nan 0.000 0.214 23 Q C 0.000 176.003 176.000 0.005 0.000 1.003 23 Q CA 0.000 55.805 55.803 0.004 0.000 1.022 23 Q CB 0.000 28.740 28.738 0.004 0.000 1.108 24 T N -0.202 114.355 114.554 0.005 0.000 3.173 24 T HA -0.089 4.260 4.350 -0.000 0.000 0.441 24 T C -0.260 174.444 174.700 0.007 0.000 0.771 24 T CA 0.799 62.903 62.100 0.006 0.000 2.303 24 T CB -1.437 67.434 68.868 0.005 0.000 1.682 24 T HN 0.396 nan 8.240 nan 0.000 0.651 25 V N 2.343 122.262 119.914 0.008 0.000 2.630 25 V HA 0.533 4.652 4.120 -0.000 0.000 0.305 25 V C 1.930 178.030 176.094 0.011 0.000 1.046 25 V CA 0.001 62.306 62.300 0.009 0.000 0.934 25 V CB 1.975 33.803 31.823 0.009 0.000 1.003 25 V HN 0.882 nan 8.190 nan 0.000 0.451 26 T N 0.677 115.238 114.554 0.012 0.000 2.770 26 T HA 0.091 4.441 4.350 -0.000 0.000 0.263 26 T C 0.618 175.329 174.700 0.018 0.000 1.039 26 T CA 0.392 62.501 62.100 0.015 0.000 1.142 26 T CB -0.304 68.573 68.868 0.015 0.000 0.868 26 T HN 0.547 nan 8.240 nan 0.000 0.435 27 L N 1.659 122.894 121.223 0.019 0.000 2.805 27 L HA -0.097 4.243 4.340 -0.000 0.000 0.688 27 L C -1.272 175.616 176.870 0.030 0.000 1.050 27 L CA -0.427 54.426 54.840 0.023 0.000 1.362 27 L CB -1.454 40.618 42.059 0.022 0.000 1.968 27 L HN 0.403 nan 8.230 nan 0.000 0.923 28 N N 0.958 119.677 118.700 0.031 0.000 2.292 28 N HA 0.726 5.466 4.740 -0.000 0.000 0.303 28 N C -0.456 175.081 175.510 0.046 0.000 1.140 28 N CA -0.524 52.550 53.050 0.040 0.000 0.788 28 N CB 2.171 40.679 38.487 0.035 0.000 1.361 28 N HN 0.229 nan 8.380 nan 0.000 0.489 29 T N 0.535 115.125 114.554 0.060 0.000 2.841 29 T HA 0.330 4.679 4.350 -0.000 0.000 0.285 29 T C -0.650 174.100 174.700 0.082 0.000 0.991 29 T CA -0.600 61.541 62.100 0.068 0.000 0.966 29 T CB 1.301 70.215 68.868 0.076 0.000 0.962 29 T HN 0.222 nan 8.240 nan 0.000 0.438 30 E N 3.070 123.321 120.200 0.084 0.000 2.113 30 E HA 0.373 4.723 4.350 -0.000 0.000 0.273 30 E C -1.066 175.628 176.600 0.157 0.000 0.924 30 E CA -0.721 55.749 56.400 0.117 0.000 0.764 30 E CB 1.261 31.007 29.700 0.076 0.000 1.104 30 E HN 0.323 nan 8.360 nan 0.000 0.406 31 L N 5.528 126.850 121.223 0.165 0.000 2.298 31 L HA 0.384 4.723 4.340 -0.000 0.000 0.284 31 L C -2.298 174.632 176.870 0.099 0.000 1.013 31 L CA -2.177 52.741 54.840 0.130 0.000 0.824 31 L CB 0.867 42.983 42.059 0.096 0.000 1.221 31 L HN 0.280 nan 8.230 nan 0.000 0.418 32 P HA 0.426 nan 4.420 nan 0.000 0.275 32 P C -0.198 177.022 177.300 -0.134 0.000 1.227 32 P CA -0.107 62.868 63.100 -0.209 0.000 0.781 32 P CB 1.647 33.272 31.700 -0.125 0.000 0.906 33 G N 2.008 110.695 108.800 -0.188 0.000 2.684 33 G HA2 0.590 4.549 3.960 -0.000 0.000 0.290 33 G HA3 0.590 4.549 3.960 -0.000 0.000 0.290 33 G C -1.355 173.440 174.900 -0.174 0.000 1.425 33 G CA -0.636 44.388 45.100 -0.128 0.000 0.822 33 G HN 0.271 nan 8.290 nan 0.000 0.482 34 R N 0.221 120.618 120.500 -0.173 0.000 2.637 34 R HA 0.606 4.945 4.340 -0.000 0.000 0.291 34 R C 0.099 176.324 176.300 -0.125 0.000 0.963 34 R CA -0.578 55.386 56.100 -0.226 0.000 0.901 34 R CB 1.497 31.625 30.300 -0.287 0.000 1.160 34 R HN 0.820 nan 8.270 nan 0.000 0.457 35 T N 0.160 114.642 114.554 -0.120 0.000 2.913 35 T HA 0.455 4.805 4.350 -0.000 0.000 0.297 35 T C 0.168 174.857 174.700 -0.017 0.000 1.029 35 T CA -0.670 61.399 62.100 -0.052 0.000 1.104 35 T CB 0.898 69.722 68.868 -0.074 0.000 0.964 35 T HN 0.354 nan 8.240 nan 0.000 0.532 36 N N -0.052 118.686 118.700 0.064 0.000 2.331 36 N HA 0.486 5.226 4.740 -0.000 0.000 0.280 36 N C -0.755 174.841 175.510 0.144 0.000 1.155 36 N CA -0.710 52.395 53.050 0.092 0.000 0.822 36 N CB 2.248 40.801 38.487 0.110 0.000 1.619 36 N HN 0.968 nan 8.380 nan 0.000 0.476 37 A N 0.727 123.608 122.820 0.102 0.000 2.531 37 A HA 0.033 4.353 4.320 -0.000 0.000 0.236 37 A C 0.856 178.529 177.584 0.148 0.000 1.062 37 A CA 0.128 52.221 52.037 0.095 0.000 0.760 37 A CB -0.212 18.822 19.000 0.057 0.000 0.995 37 A HN 0.694 nan 8.150 nan 0.000 0.501 38 F N 1.310 121.164 119.950 -0.161 0.000 2.206 38 F HA 0.079 4.606 4.527 -0.000 0.000 0.298 38 F C 1.305 177.044 175.800 -0.101 0.000 1.090 38 F CA 1.577 59.350 58.000 -0.379 0.000 1.323 38 F CB 0.102 38.851 39.000 -0.419 0.000 1.028 38 F HN 0.573 nan 8.300 nan 0.000 0.492 39 R N -0.055 120.447 120.500 0.003 0.000 2.626 39 R HA 0.502 4.842 4.340 -0.000 0.000 0.274 39 R C -1.589 174.712 176.300 0.001 0.000 1.031 39 R CA -0.638 55.437 56.100 -0.042 0.000 0.898 39 R CB 2.294 32.569 30.300 -0.040 0.000 1.222 39 R HN -0.052 nan 8.270 nan 0.000 0.455 40 I N 1.509 122.072 120.570 -0.011 0.000 2.608 40 I HA 0.671 4.841 4.170 -0.000 0.000 0.295 40 I C -0.579 175.527 176.117 -0.017 0.000 1.049 40 I CA -0.886 60.409 61.300 -0.009 0.000 1.063 40 I CB 2.231 40.229 38.000 -0.004 0.000 1.248 40 I HN 0.628 nan 8.210 nan 0.000 0.424 41 A N 4.617 127.425 122.820 -0.019 0.000 2.486 41 A HA 0.652 4.972 4.320 -0.000 0.000 0.300 41 A C -0.962 176.609 177.584 -0.021 0.000 1.048 41 A CA -0.629 51.396 52.037 -0.021 0.000 0.696 41 A CB 1.425 20.412 19.000 -0.022 0.000 1.278 41 A HN 0.740 nan 8.150 nan 0.000 0.405 42 E N 0.151 120.339 120.200 -0.019 0.000 2.318 42 E HA 0.536 4.885 4.350 -0.000 0.000 0.265 42 E C -1.015 175.577 176.600 -0.013 0.000 1.069 42 E CA -0.684 55.707 56.400 -0.015 0.000 0.893 42 E CB 1.864 31.553 29.700 -0.018 0.000 1.076 42 E HN 0.326 nan 8.360 nan 0.000 0.414 43 V N 2.737 122.651 119.914 0.000 0.000 2.409 43 V HA 0.412 4.532 4.120 -0.000 0.000 0.290 43 V C -0.347 175.741 176.094 -0.009 0.000 1.017 43 V CA -0.604 61.709 62.300 0.022 0.000 0.841 43 V CB 1.091 32.970 31.823 0.094 0.000 1.003 43 V HN 0.581 nan 8.190 nan 0.000 0.426 44 R N 4.826 125.300 120.500 -0.044 0.000 2.771 44 R HA 0.610 4.950 4.340 -0.000 0.000 0.274 44 R C -2.910 173.318 176.300 -0.119 0.000 0.987 44 R CA -1.756 54.292 56.100 -0.088 0.000 0.908 44 R CB 2.998 33.247 30.300 -0.084 0.000 1.213 44 R HN 0.419 nan 8.270 nan 0.000 0.468 45 P HA 0.155 nan 4.420 nan 0.000 0.284 45 P C -0.843 176.327 177.300 -0.217 0.000 1.253 45 P CA -0.320 62.685 63.100 -0.158 0.000 0.800 45 P CB 1.152 32.767 31.700 -0.141 0.000 0.961 46 Q N 0.288 119.895 119.800 -0.322 0.000 2.179 46 Q HA 0.375 4.714 4.340 -0.000 0.000 0.213 46 Q C -0.284 175.489 176.000 -0.378 0.000 0.833 46 Q CA -0.157 55.314 55.803 -0.554 0.000 0.990 46 Q CB 1.138 29.090 28.738 -1.310 0.000 1.132 46 Q HN 0.224 nan 8.270 nan 0.000 0.493 47 V N 0.442 120.241 119.914 -0.192 0.000 3.077 47 V HA 0.280 4.400 4.120 -0.000 0.000 0.299 47 V C -1.580 174.503 176.094 -0.019 0.000 1.276 47 V CA -1.024 61.214 62.300 -0.103 0.000 0.993 47 V CB 2.482 34.188 31.823 -0.195 0.000 1.076 47 V HN 0.189 nan 8.190 nan 0.000 0.434 48 N N 2.734 121.484 118.700 0.084 0.000 2.518 48 N HA 0.736 5.476 4.740 -0.000 0.000 0.266 48 N C 0.245 175.872 175.510 0.195 0.000 1.196 48 N CA 0.982 54.101 53.050 0.115 0.000 0.947 48 N CB 1.518 40.076 38.487 0.118 0.000 1.098 48 N HN 1.220 nan 8.380 nan 0.000 0.450 49 G N 0.187 109.054 108.800 0.112 0.000 2.344 49 G HA2 0.195 4.155 3.960 -0.000 0.000 0.282 49 G HA3 0.195 4.155 3.960 -0.000 0.000 0.282 49 G C -1.772 173.164 174.900 0.060 0.000 1.281 49 G CA -0.671 44.501 45.100 0.121 0.000 0.877 49 G HN 0.329 nan 8.290 nan 0.000 0.494 50 I N 1.368 121.975 120.570 0.062 0.000 2.404 50 I HA 0.367 4.537 4.170 -0.000 0.000 0.293 50 I C 0.075 176.219 176.117 0.046 0.000 0.992 50 I CA -0.818 60.505 61.300 0.039 0.000 1.149 50 I CB 1.487 39.508 38.000 0.035 0.000 1.315 50 I HN 0.292 nan 8.210 nan 0.000 0.446 51 I N 6.804 127.393 120.570 0.031 0.000 2.581 51 I HA -0.085 4.085 4.170 -0.000 0.000 0.285 51 I C 1.035 177.194 176.117 0.070 0.000 1.129 51 I CA 0.221 61.557 61.300 0.059 0.000 1.397 51 I CB 0.386 38.424 38.000 0.063 0.000 1.399 51 I HN 0.530 nan 8.210 nan 0.000 0.537 52 L N 7.017 128.290 121.223 0.083 0.000 2.168 52 L HA 0.178 4.517 4.340 -0.000 0.000 0.203 52 L C 0.659 177.565 176.870 0.061 0.000 1.078 52 L CA 1.656 56.534 54.840 0.065 0.000 0.780 52 L CB -0.027 42.071 42.059 0.065 0.000 0.939 52 L HN 0.447 nan 8.230 nan 0.000 0.451 53 K N -0.978 119.472 120.400 0.083 0.000 2.498 53 K HA 0.304 4.624 4.320 -0.000 0.000 0.254 53 K C -0.088 176.553 176.600 0.069 0.000 0.933 53 K CA -0.447 55.870 56.287 0.050 0.000 0.806 53 K CB 2.202 34.718 32.500 0.027 0.000 1.301 53 K HN -0.150 nan 8.250 nan 0.000 0.432 54 R N 2.389 122.856 120.500 -0.054 0.000 2.280 54 R HA 0.132 4.472 4.340 -0.000 0.000 0.195 54 R C 0.560 176.608 176.300 -0.420 0.000 0.935 54 R CA 0.619 56.546 56.100 -0.289 0.000 1.033 54 R CB -0.081 29.993 30.300 -0.377 0.000 0.964 54 R HN 0.711 nan 8.270 nan 0.000 0.489 55 L N -0.751 120.339 121.223 -0.222 0.000 5.146 55 L HA -0.299 4.041 4.340 -0.000 0.000 0.452 55 L C -0.143 176.686 176.870 -0.068 0.000 1.055 55 L CA 1.199 55.966 54.840 -0.121 0.000 0.960 55 L CB -2.162 39.879 42.059 -0.030 0.000 1.736 55 L HN 0.230 nan 8.230 nan 0.000 0.812 56 F N -1.570 118.275 119.950 -0.175 0.000 2.603 56 F HA 0.731 5.257 4.527 -0.000 0.000 0.317 56 F C 0.120 175.863 175.800 -0.096 0.000 1.066 56 F CA -1.645 56.277 58.000 -0.130 0.000 0.941 56 F CB 1.178 40.087 39.000 -0.151 0.000 1.291 56 F HN -0.203 nan 8.300 nan 0.000 0.472 57 K N 1.834 122.298 120.400 0.106 0.000 2.276 57 K HA 0.153 4.473 4.320 -0.000 0.000 0.283 57 K C -0.484 176.269 176.600 0.254 0.000 1.044 57 K CA -0.282 56.044 56.287 0.065 0.000 0.944 57 K CB 0.608 33.143 32.500 0.057 0.000 1.012 57 K HN 0.825 nan 8.250 nan 0.000 0.472 58 E N 1.734 122.025 120.200 0.153 0.000 2.493 58 E HA -0.007 4.343 4.350 -0.000 0.000 0.255 58 E C 0.655 177.341 176.600 0.142 0.000 0.999 58 E CA 0.768 57.304 56.400 0.227 0.000 0.934 58 E CB 0.327 30.103 29.700 0.127 0.000 0.940 58 E HN 0.956 nan 8.360 nan 0.000 0.473 59 G N 2.738 111.614 108.800 0.128 0.000 2.159 59 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.227 59 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.227 59 G C 0.333 175.264 174.900 0.052 0.000 0.986 59 G CA 0.215 45.355 45.100 0.067 0.000 0.651 59 G HN 0.589 nan 8.290 nan 0.000 0.523 60 S N -0.269 115.472 115.700 0.069 0.000 2.713 60 S HA 0.670 5.140 4.470 -0.000 0.000 0.277 60 S C -0.465 174.138 174.600 0.006 0.000 1.168 60 S CA -0.748 57.478 58.200 0.043 0.000 0.994 60 S CB 1.666 64.908 63.200 0.069 0.000 1.054 60 S HN 0.171 nan 8.310 nan 0.000 0.555 61 D N 1.245 121.646 120.400 0.001 0.000 2.249 61 D HA 0.455 5.095 4.640 -0.000 0.000 0.246 61 D C -0.129 176.158 176.300 -0.023 0.000 1.114 61 D CA -0.218 53.773 54.000 -0.016 0.000 0.854 61 D CB 1.703 42.497 40.800 -0.009 0.000 1.132 61 D HN 0.509 nan 8.370 nan 0.000 0.461 62 V N -0.589 119.295 119.914 -0.049 0.000 2.815 62 V HA 0.568 4.688 4.120 -0.000 0.000 0.314 62 V C -0.311 175.758 176.094 -0.042 0.000 1.064 62 V CA -0.962 61.303 62.300 -0.057 0.000 0.952 62 V CB 2.483 34.231 31.823 -0.125 0.000 1.020 62 V HN 0.249 nan 8.190 nan 0.000 0.439 63 K N 2.220 122.602 120.400 -0.030 0.000 2.098 63 K HA 0.716 5.036 4.320 -0.000 0.000 0.258 63 K C 0.126 176.714 176.600 -0.021 0.000 0.973 63 K CA -0.199 56.076 56.287 -0.021 0.000 0.898 63 K CB 1.947 34.440 32.500 -0.011 0.000 1.057 63 K HN 1.129 nan 8.250 nan 0.000 0.447 64 A N 1.001 123.812 122.820 -0.014 0.000 2.573 64 A HA 0.270 4.590 4.320 -0.000 0.000 0.250 64 A C 1.251 178.832 177.584 -0.005 0.000 1.049 64 A CA 1.286 53.317 52.037 -0.009 0.000 0.767 64 A CB -1.125 17.874 19.000 -0.003 0.000 0.965 64 A HN 0.983 nan 8.150 nan 0.000 0.514 65 G N 1.067 109.866 108.800 -0.002 0.000 2.213 65 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.236 65 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.236 65 G C 0.440 175.344 174.900 0.006 0.000 0.991 65 G CA 0.456 45.559 45.100 0.005 0.000 0.629 65 G HN 1.240 nan 8.290 nan 0.000 0.517 66 Q N 1.087 120.887 119.800 -0.001 0.000 2.300 66 Q HA 0.343 4.683 4.340 -0.000 0.000 0.280 66 Q C 0.582 176.590 176.000 0.013 0.000 1.033 66 Q CA -0.014 55.790 55.803 0.003 0.000 0.903 66 Q CB 0.298 29.031 28.738 -0.009 0.000 1.195 66 Q HN 0.548 nan 8.270 nan 0.000 0.386 67 Q N 3.805 123.622 119.800 0.029 0.000 2.311 67 Q HA 0.018 4.358 4.340 -0.000 0.000 0.272 67 Q C -0.142 175.892 176.000 0.056 0.000 1.012 67 Q CA 0.150 55.984 55.803 0.051 0.000 0.891 67 Q CB 0.592 29.362 28.738 0.053 0.000 1.201 67 Q HN 0.865 nan 8.270 nan 0.000 0.391 68 L N 3.691 124.962 121.223 0.079 0.000 2.577 68 L HA 0.230 4.570 4.340 -0.000 0.000 0.225 68 L C -0.361 176.439 176.870 -0.117 0.000 1.053 68 L CA 0.019 54.884 54.840 0.041 0.000 0.866 68 L CB 0.424 42.453 42.059 -0.050 0.000 1.132 68 L HN 0.610 nan 8.230 nan 0.000 0.486 69 Y N -0.942 119.456 120.300 0.162 0.000 2.581 69 Y HA 0.563 5.112 4.550 -0.000 0.000 0.345 69 Y C -0.439 175.504 175.900 0.071 0.000 1.036 69 Y CA -1.077 57.091 58.100 0.113 0.000 1.042 69 Y CB 1.613 40.137 38.460 0.107 0.000 1.289 69 Y HN -0.221 nan 8.280 nan 0.000 0.471 70 Q N 1.964 121.907 119.800 0.237 0.000 2.320 70 Q HA 0.517 4.857 4.340 -0.000 0.000 0.268 70 Q C -1.654 174.430 176.000 0.141 0.000 1.023 70 Q CA -0.199 55.693 55.803 0.149 0.000 0.744 70 Q CB 0.941 29.740 28.738 0.101 0.000 1.246 70 Q HN 0.656 nan 8.270 nan 0.000 0.462 71 I N 2.600 123.240 120.570 0.117 0.000 2.529 71 I HA 0.110 4.280 4.170 -0.000 0.000 0.284 71 I C 0.339 176.529 176.117 0.122 0.000 1.082 71 I CA -0.516 60.845 61.300 0.103 0.000 1.406 71 I CB 0.787 38.836 38.000 0.082 0.000 1.405 71 I HN 0.670 nan 8.210 nan 0.000 0.548 72 D N 9.063 129.533 120.400 0.117 0.000 2.451 72 D HA -0.007 4.633 4.640 -0.000 0.000 0.254 72 D C -1.598 174.800 176.300 0.163 0.000 1.204 72 D CA -1.316 52.749 54.000 0.108 0.000 0.896 72 D CB 0.911 41.756 40.800 0.075 0.000 1.136 72 D HN 0.260 nan 8.370 nan 0.000 0.499 73 P HA 0.169 nan 4.420 nan 0.000 0.267 73 P C 0.781 178.174 177.300 0.154 0.000 1.289 73 P CA -0.048 63.177 63.100 0.208 0.000 0.866 73 P CB 0.476 32.259 31.700 0.139 0.000 1.309 74 A N 0.984 123.853 122.820 0.081 0.000 1.851 74 A HA -0.166 4.154 4.320 -0.000 0.000 0.216 74 A C 2.221 179.815 177.584 0.017 0.000 1.195 74 A CA 2.618 54.681 52.037 0.044 0.000 0.622 74 A CB -1.950 17.063 19.000 0.021 0.000 0.831 74 A HN 0.195 nan 8.150 nan 0.000 0.444 75 T N -1.234 113.285 114.554 -0.058 0.000 2.833 75 T HA -0.146 4.204 4.350 -0.000 0.000 0.269 75 T C 1.689 176.322 174.700 -0.112 0.000 1.054 75 T CA 1.717 63.740 62.100 -0.128 0.000 1.135 75 T CB -0.471 68.250 68.868 -0.245 0.000 0.869 75 T HN 0.576 nan 8.240 nan 0.000 0.466 76 Y N 1.066 121.390 120.300 0.039 0.000 2.200 76 Y HA -0.086 4.464 4.550 -0.000 0.000 0.290 76 Y C 2.738 178.680 175.900 0.070 0.000 1.137 76 Y CA 0.998 59.124 58.100 0.044 0.000 1.163 76 Y CB -0.099 38.376 38.460 0.026 0.000 0.988 76 Y HN 0.157 nan 8.280 nan 0.000 0.518 77 E N 0.579 120.904 120.200 0.209 0.000 2.051 77 E HA -0.190 4.159 4.350 -0.000 0.000 0.192 77 E C 2.239 178.934 176.600 0.158 0.000 0.991 77 E CA 1.383 57.892 56.400 0.182 0.000 0.799 77 E CB -0.364 29.415 29.700 0.131 0.000 0.748 77 E HN 0.331 nan 8.360 nan 0.000 0.449 78 A N 0.787 123.665 122.820 0.096 0.000 1.877 78 A HA -0.193 4.126 4.320 -0.000 0.000 0.216 78 A C 1.910 179.535 177.584 0.069 0.000 1.186 78 A CA 1.883 53.956 52.037 0.059 0.000 0.620 78 A CB -0.778 18.236 19.000 0.023 0.000 0.822 78 A HN 0.277 nan 8.150 nan 0.000 0.443 79 D N -1.626 118.826 120.400 0.086 0.000 2.123 79 D HA -0.171 4.469 4.640 -0.000 0.000 0.196 79 D C 1.656 178.057 176.300 0.169 0.000 0.992 79 D CA 1.582 55.645 54.000 0.105 0.000 0.833 79 D CB -0.422 40.442 40.800 0.107 0.000 0.954 79 D HN 0.589 nan 8.370 nan 0.000 0.455 80 Y N 1.494 121.826 120.300 0.053 0.000 2.263 80 Y HA -0.132 4.418 4.550 -0.000 0.000 0.292 80 Y C 2.153 178.067 175.900 0.024 0.000 1.130 80 Y CA 1.231 59.355 58.100 0.039 0.000 1.179 80 Y CB -0.099 38.386 38.460 0.043 0.000 0.998 80 Y HN -0.136 nan 8.280 nan 0.000 0.532 81 Q N -0.529 119.249 119.800 -0.037 0.000 2.079 81 Q HA -0.165 4.174 4.340 -0.000 0.000 0.200 81 Q C 2.622 178.556 176.000 -0.109 0.000 0.974 81 Q CA 1.543 57.261 55.803 -0.142 0.000 0.840 81 Q CB -0.857 27.859 28.738 -0.037 0.000 0.898 81 Q HN 0.477 nan 8.270 nan 0.000 0.430 82 S N 0.572 116.248 115.700 -0.041 0.000 2.356 82 S HA -0.131 4.338 4.470 -0.000 0.000 0.223 82 S C 2.019 176.595 174.600 -0.040 0.000 1.032 82 S CA 1.316 59.499 58.200 -0.029 0.000 1.005 82 S CB -0.122 63.077 63.200 -0.002 0.000 0.867 82 S HN 0.391 nan 8.310 nan 0.000 0.449 83 A N 0.893 123.694 122.820 -0.031 0.000 1.908 83 A HA -0.145 4.174 4.320 -0.000 0.000 0.218 83 A C 2.190 179.727 177.584 -0.079 0.000 1.181 83 A CA 1.738 53.760 52.037 -0.026 0.000 0.627 83 A CB -0.866 18.157 19.000 0.038 0.000 0.818 83 A HN 0.736 nan 8.150 nan 0.000 0.445 84 Q N -0.767 118.924 119.800 -0.182 0.000 2.124 84 Q HA -0.098 4.242 4.340 -0.000 0.000 0.202 84 Q C 2.437 178.373 176.000 -0.106 0.000 0.977 84 Q CA 1.294 56.980 55.803 -0.195 0.000 0.850 84 Q CB -0.366 28.164 28.738 -0.346 0.000 0.901 84 Q HN 0.704 nan 8.270 nan 0.000 0.429 85 A N 1.436 124.202 122.820 -0.091 0.000 1.855 85 A HA -0.253 4.067 4.320 -0.000 0.000 0.215 85 A C 1.797 179.362 177.584 -0.031 0.000 1.191 85 A CA 1.745 53.750 52.037 -0.054 0.000 0.613 85 A CB -0.890 18.082 19.000 -0.046 0.000 0.829 85 A HN 0.462 nan 8.150 nan 0.000 0.442 86 N N -0.453 118.230 118.700 -0.027 0.000 2.137 86 N HA -0.191 4.549 4.740 -0.000 0.000 0.190 86 N C 1.585 177.097 175.510 0.004 0.000 1.017 86 N CA 1.699 54.742 53.050 -0.013 0.000 0.859 86 N CB -0.308 38.172 38.487 -0.013 0.000 1.002 86 N HN 0.364 nan 8.380 nan 0.000 0.428 87 L N 0.469 121.694 121.223 0.002 0.000 2.005 87 L HA 0.071 4.410 4.340 -0.000 0.000 0.207 87 L C 2.240 179.151 176.870 0.067 0.000 1.072 87 L CA 2.045 56.910 54.840 0.041 0.000 0.744 87 L CB -1.209 40.862 42.059 0.021 0.000 0.895 87 L HN 0.233 nan 8.230 nan 0.000 0.433 88 A N -1.073 121.762 122.820 0.024 0.000 1.927 88 A HA -0.304 4.016 4.320 -0.000 0.000 0.220 88 A C 2.566 180.155 177.584 0.008 0.000 1.185 88 A CA 2.474 54.519 52.037 0.015 0.000 0.639 88 A CB -1.274 17.721 19.000 -0.009 0.000 0.820 88 A HN 0.653 nan 8.150 nan 0.000 0.451 89 S N -2.170 113.532 115.700 0.003 0.000 2.377 89 S HA -0.107 4.362 4.470 -0.000 0.000 0.223 89 S C 2.079 176.669 174.600 -0.016 0.000 1.030 89 S CA 1.983 60.177 58.200 -0.011 0.000 0.970 89 S CB -0.632 62.560 63.200 -0.013 0.000 0.830 89 S HN 0.506 nan 8.310 nan 0.000 0.473 90 T N 1.138 115.701 114.554 0.015 0.000 2.904 90 T HA -0.021 4.329 4.350 -0.000 0.000 0.267 90 T C 1.897 176.629 174.700 0.053 0.000 1.059 90 T CA 1.502 63.623 62.100 0.035 0.000 1.137 90 T CB -0.339 68.577 68.868 0.080 0.000 0.879 90 T HN 0.627 nan 8.240 nan 0.000 0.467 91 Q N 0.194 120.041 119.800 0.079 0.000 2.119 91 Q HA -0.105 4.234 4.340 -0.000 0.000 0.201 91 Q C 2.290 178.189 176.000 -0.169 0.000 0.972 91 Q CA 1.154 56.898 55.803 -0.099 0.000 0.847 91 Q CB -0.045 28.695 28.738 0.004 0.000 0.903 91 Q HN 0.398 nan 8.270 nan 0.000 0.433 92 E N 0.660 120.809 120.200 -0.085 0.000 2.046 92 E HA -0.248 4.101 4.350 -0.000 0.000 0.190 92 E C 1.885 178.431 176.600 -0.090 0.000 0.982 92 E CA 1.477 57.832 56.400 -0.074 0.000 0.800 92 E CB -0.049 29.626 29.700 -0.043 0.000 0.756 92 E HN 0.433 nan 8.360 nan 0.000 0.449 93 Q N 0.247 119.971 119.800 -0.127 0.000 2.096 93 Q HA -0.137 4.203 4.340 -0.000 0.000 0.204 93 Q C 1.997 177.846 176.000 -0.252 0.000 0.982 93 Q CA 2.253 57.910 55.803 -0.243 0.000 0.850 93 Q CB -0.294 28.253 28.738 -0.317 0.000 0.901 93 Q HN 0.312 nan 8.270 nan 0.000 0.422 94 A N -0.027 122.699 122.820 -0.156 0.000 1.898 94 A HA -0.225 4.094 4.320 -0.000 0.000 0.216 94 A C 1.986 179.609 177.584 0.064 0.000 1.181 94 A CA 1.515 53.538 52.037 -0.023 0.000 0.620 94 A CB -0.573 18.348 19.000 -0.132 0.000 0.819 94 A HN 0.526 nan 8.150 nan 0.000 0.442 95 Q N -0.970 118.791 119.800 -0.066 0.000 2.061 95 Q HA -0.212 4.128 4.340 -0.000 0.000 0.204 95 Q C 2.427 178.437 176.000 0.017 0.000 0.984 95 Q CA 1.924 57.703 55.803 -0.039 0.000 0.846 95 Q CB -0.161 28.532 28.738 -0.075 0.000 0.902 95 Q HN 0.661 nan 8.270 nan 0.000 0.421 96 R N -0.660 119.869 120.500 0.049 0.000 2.070 96 R HA -0.177 4.163 4.340 -0.000 0.000 0.233 96 R C 1.996 178.424 176.300 0.213 0.000 1.137 96 R CA 1.465 57.632 56.100 0.111 0.000 0.945 96 R CB -0.151 30.233 30.300 0.141 0.000 0.845 96 R HN 0.273 nan 8.270 nan 0.000 0.430 97 Y N 0.973 121.281 120.300 0.013 0.000 2.333 97 Y HA -0.175 4.374 4.550 -0.000 0.000 0.290 97 Y C 2.193 177.990 175.900 -0.172 0.000 1.144 97 Y CA 1.076 59.193 58.100 0.028 0.000 1.228 97 Y CB -0.405 38.180 38.460 0.208 0.000 0.985 97 Y HN 0.126 nan 8.280 nan 0.000 0.542 98 K N 0.258 120.595 120.400 -0.106 0.000 2.057 98 K HA -0.130 4.190 4.320 -0.000 0.000 0.206 98 K C 1.911 178.318 176.600 -0.321 0.000 1.050 98 K CA 1.046 56.998 56.287 -0.557 0.000 0.935 98 K CB -0.277 32.035 32.500 -0.313 0.000 0.715 98 K HN 0.282 nan 8.250 nan 0.000 0.439 99 L N 0.931 122.066 121.223 -0.146 0.000 2.093 99 L HA -0.163 4.176 4.340 -0.000 0.000 0.208 99 L C 2.384 179.191 176.870 -0.105 0.000 1.085 99 L CA 0.898 55.677 54.840 -0.102 0.000 0.755 99 L CB -0.343 41.685 42.059 -0.051 0.000 0.904 99 L HN 0.242 nan 8.230 nan 0.000 0.435 100 L N -0.515 120.648 121.223 -0.100 0.000 2.093 100 L HA -0.148 4.192 4.340 -0.000 0.000 0.208 100 L C 2.551 179.332 176.870 -0.148 0.000 1.085 100 L CA 0.807 55.574 54.840 -0.121 0.000 0.755 100 L CB -0.498 41.465 42.059 -0.160 0.000 0.904 100 L HN 0.184 nan 8.230 nan 0.000 0.435 101 V N -2.094 117.709 119.914 -0.185 0.000 2.427 101 V HA -0.173 3.947 4.120 -0.000 0.000 0.248 101 V C 2.755 178.777 176.094 -0.119 0.000 1.051 101 V CA 1.366 63.576 62.300 -0.150 0.000 1.048 101 V CB -1.484 30.247 31.823 -0.153 0.000 0.666 101 V HN 0.350 nan 8.190 nan 0.000 0.456 102 A N 0.874 123.612 122.820 -0.136 0.000 1.927 102 A HA -0.281 4.039 4.320 -0.000 0.000 0.220 102 A C 1.797 179.339 177.584 -0.070 0.000 1.185 102 A CA 2.323 54.303 52.037 -0.095 0.000 0.639 102 A CB -0.829 18.114 19.000 -0.095 0.000 0.820 102 A HN 0.598 nan 8.150 nan 0.000 0.451 103 D N -0.491 119.865 120.400 -0.072 0.000 2.324 103 D HA 0.131 4.771 4.640 -0.000 0.000 0.235 103 D C 0.185 176.451 176.300 -0.056 0.000 1.095 103 D CA 0.452 54.417 54.000 -0.057 0.000 0.871 103 D CB -0.249 40.518 40.800 -0.054 0.000 0.906 103 D HN 0.626 nan 8.370 nan 0.000 0.522 104 Q N -0.919 118.844 119.800 -0.063 0.000 2.436 104 Q HA -0.273 4.067 4.340 -0.000 0.000 0.264 104 Q C 0.980 176.941 176.000 -0.065 0.000 1.093 104 Q CA 0.666 56.435 55.803 -0.058 0.000 0.994 104 Q CB -1.675 27.039 28.738 -0.040 0.000 1.434 104 Q HN 0.363 nan 8.270 nan 0.000 0.520 105 A N -0.691 122.079 122.820 -0.083 0.000 2.208 105 A HA 0.345 4.664 4.320 -0.000 0.000 0.209 105 A C 0.656 178.163 177.584 -0.129 0.000 1.161 105 A CA 0.706 52.688 52.037 -0.092 0.000 0.782 105 A CB 0.867 19.812 19.000 -0.091 0.000 0.816 105 A HN 0.176 nan 8.150 nan 0.000 0.477 106 V N -0.214 119.610 119.914 -0.150 0.000 3.049 106 V HA 0.400 4.520 4.120 -0.000 0.000 0.309 106 V C 0.223 176.259 176.094 -0.097 0.000 1.148 106 V CA -0.311 61.877 62.300 -0.188 0.000 0.990 106 V CB 2.359 33.939 31.823 -0.405 0.000 1.039 106 V HN 0.472 nan 8.190 nan 0.000 0.430 107 S N 2.970 118.639 115.700 -0.052 0.000 2.624 107 S HA 0.309 4.778 4.470 -0.000 0.000 0.263 107 S C 0.834 175.470 174.600 0.060 0.000 1.287 107 S CA -0.250 57.950 58.200 0.001 0.000 0.990 107 S CB 0.773 63.980 63.200 0.012 0.000 0.950 107 S HN 0.686 nan 8.310 nan 0.000 0.561 108 K N -0.132 120.316 120.400 0.080 0.000 2.148 108 K HA -0.120 4.200 4.320 -0.000 0.000 0.204 108 K C 2.372 179.049 176.600 0.128 0.000 1.050 108 K CA 1.234 57.608 56.287 0.144 0.000 0.942 108 K CB -0.244 32.316 32.500 0.102 0.000 0.724 108 K HN 0.645 nan 8.250 nan 0.000 0.446 109 Q N 1.377 121.225 119.800 0.080 0.000 2.050 109 Q HA -0.183 4.157 4.340 -0.000 0.000 0.202 109 Q C 1.811 177.863 176.000 0.086 0.000 0.980 109 Q CA 1.746 57.586 55.803 0.062 0.000 0.840 109 Q CB 0.016 28.781 28.738 0.044 0.000 0.898 109 Q HN 0.290 nan 8.270 nan 0.000 0.424 110 Q N -1.401 118.467 119.800 0.113 0.000 2.050 110 Q HA -0.195 4.145 4.340 -0.000 0.000 0.202 110 Q C 1.859 178.055 176.000 0.327 0.000 0.980 110 Q CA 1.554 57.467 55.803 0.184 0.000 0.840 110 Q CB -0.351 28.450 28.738 0.105 0.000 0.898 110 Q HN 0.497 nan 8.270 nan 0.000 0.424 111 Y N 0.971 121.370 120.300 0.166 0.000 2.181 111 Y HA -0.229 4.321 4.550 -0.000 0.000 0.288 111 Y C 2.134 178.118 175.900 0.140 0.000 1.146 111 Y CA 1.242 59.465 58.100 0.206 0.000 1.164 111 Y CB -0.561 37.970 38.460 0.119 0.000 0.982 111 Y HN 0.077 nan 8.280 nan 0.000 0.515 112 A N 0.206 122.925 122.820 -0.169 0.000 1.902 112 A HA -0.199 4.121 4.320 -0.000 0.000 0.217 112 A C 1.958 179.453 177.584 -0.148 0.000 1.181 112 A CA 2.021 53.916 52.037 -0.236 0.000 0.623 112 A CB -0.873 18.083 19.000 -0.074 0.000 0.818 112 A HN 0.528 nan 8.150 nan 0.000 0.443 113 D N 0.066 120.442 120.400 -0.040 0.000 2.144 113 D HA -0.046 4.594 4.640 -0.000 0.000 0.199 113 D C 2.143 178.426 176.300 -0.028 0.000 0.984 113 D CA 1.514 55.507 54.000 -0.012 0.000 0.834 113 D CB -0.391 40.429 40.800 0.034 0.000 0.955 113 D HN 0.450 nan 8.370 nan 0.000 0.465 114 A N 0.741 123.546 122.820 -0.025 0.000 1.968 114 A HA -0.150 4.170 4.320 -0.000 0.000 0.217 114 A C 1.981 179.529 177.584 -0.060 0.000 1.169 114 A CA 1.159 53.152 52.037 -0.072 0.000 0.638 114 A CB -0.557 18.353 19.000 -0.150 0.000 0.812 114 A HN 0.229 nan 8.150 nan 0.000 0.446 115 N N 0.342 118.940 118.700 -0.170 0.000 2.270 115 N HA -0.085 4.655 4.740 -0.000 0.000 0.181 115 N C 1.883 177.397 175.510 0.006 0.000 1.016 115 N CA 1.161 54.147 53.050 -0.106 0.000 0.870 115 N CB -0.138 38.117 38.487 -0.388 0.000 0.979 115 N HN 0.350 nan 8.380 nan 0.000 0.431 116 A N 1.034 123.822 122.820 -0.052 0.000 1.898 116 A HA 0.073 4.393 4.320 -0.000 0.000 0.216 116 A C 2.387 179.958 177.584 -0.022 0.000 1.181 116 A CA 1.593 53.608 52.037 -0.036 0.000 0.620 116 A CB -0.848 18.128 19.000 -0.041 0.000 0.819 116 A HN 0.442 nan 8.150 nan 0.000 0.442 117 A N -1.262 121.555 122.820 -0.005 0.000 1.933 117 A HA -0.091 4.229 4.320 -0.000 0.000 0.218 117 A C 2.135 179.737 177.584 0.029 0.000 1.175 117 A CA 1.667 53.705 52.037 0.000 0.000 0.628 117 A CB -0.817 18.180 19.000 -0.005 0.000 0.814 117 A HN 0.837 nan 8.150 nan 0.000 0.444 118 Y N 0.586 120.850 120.300 -0.059 0.000 2.181 118 Y HA -0.130 4.420 4.550 -0.000 0.000 0.288 118 Y C 1.800 177.682 175.900 -0.030 0.000 1.146 118 Y CA 1.758 59.832 58.100 -0.044 0.000 1.164 118 Y CB -0.379 38.056 38.460 -0.041 0.000 0.982 118 Y HN 0.193 nan 8.280 nan 0.000 0.515 119 L N 0.112 121.107 121.223 -0.381 0.000 2.093 119 L HA -0.233 4.107 4.340 -0.000 0.000 0.208 119 L C 2.577 179.289 176.870 -0.264 0.000 1.085 119 L CA 1.576 56.163 54.840 -0.421 0.000 0.755 119 L CB -0.657 41.291 42.059 -0.184 0.000 0.904 119 L HN 0.285 nan 8.230 nan 0.000 0.435 120 Q N -0.479 119.228 119.800 -0.155 0.000 2.096 120 Q HA -0.185 4.155 4.340 -0.000 0.000 0.204 120 Q C 2.440 178.378 176.000 -0.103 0.000 0.982 120 Q CA 1.921 57.664 55.803 -0.100 0.000 0.850 120 Q CB -0.110 28.593 28.738 -0.059 0.000 0.901 120 Q HN 0.421 nan 8.270 nan 0.000 0.422 121 S N 0.697 116.328 115.700 -0.115 0.000 2.368 121 S HA -0.168 4.302 4.470 -0.000 0.000 0.225 121 S C 1.750 176.280 174.600 -0.116 0.000 1.030 121 S CA 1.128 59.276 58.200 -0.086 0.000 0.999 121 S CB -0.144 63.028 63.200 -0.046 0.000 0.844 121 S HN 0.258 nan 8.310 nan 0.000 0.459 122 K N 1.214 121.472 120.400 -0.238 0.000 2.063 122 K HA -0.097 4.223 4.320 -0.000 0.000 0.208 122 K C 2.287 178.821 176.600 -0.109 0.000 1.048 122 K CA 1.212 57.372 56.287 -0.211 0.000 0.928 122 K CB -0.327 31.943 32.500 -0.383 0.000 0.713 122 K HN 0.321 nan 8.250 nan 0.000 0.442 123 A N 0.961 123.716 122.820 -0.108 0.000 1.858 123 A HA -0.126 4.194 4.320 -0.000 0.000 0.216 123 A C 2.324 179.896 177.584 -0.021 0.000 1.190 123 A CA 1.944 53.947 52.037 -0.058 0.000 0.617 123 A CB -0.938 18.027 19.000 -0.058 0.000 0.827 123 A HN 0.445 nan 8.150 nan 0.000 0.443 124 A N -0.676 122.134 122.820 -0.018 0.000 1.940 124 A HA -0.049 4.271 4.320 -0.000 0.000 0.219 124 A C 2.246 179.861 177.584 0.052 0.000 1.176 124 A CA 1.951 53.998 52.037 0.015 0.000 0.631 124 A CB -0.927 18.078 19.000 0.009 0.000 0.814 124 A HN 0.405 nan 8.150 nan 0.000 0.446 125 V N -0.168 119.774 119.914 0.046 0.000 2.307 125 V HA -0.212 3.908 4.120 -0.000 0.000 0.245 125 V C 2.616 178.798 176.094 0.146 0.000 1.045 125 V CA 2.374 64.742 62.300 0.114 0.000 1.024 125 V CB -0.600 31.263 31.823 0.065 0.000 0.651 125 V HN 0.733 nan 8.190 nan 0.000 0.449 126 E N 0.258 120.497 120.200 0.064 0.000 2.077 126 E HA -0.263 4.087 4.350 -0.000 0.000 0.193 126 E C 2.128 178.733 176.600 0.008 0.000 0.989 126 E CA 1.648 58.068 56.400 0.032 0.000 0.800 126 E CB -0.317 29.384 29.700 0.003 0.000 0.746 126 E HN 0.542 nan 8.360 nan 0.000 0.452 127 Q N 0.028 119.841 119.800 0.021 0.000 2.079 127 Q HA 0.031 4.371 4.340 -0.000 0.000 0.200 127 Q C 2.004 178.014 176.000 0.016 0.000 0.974 127 Q CA 2.109 57.922 55.803 0.017 0.000 0.840 127 Q CB -0.741 28.018 28.738 0.034 0.000 0.898 127 Q HN 0.322 nan 8.270 nan 0.000 0.430 128 A N 0.484 123.347 122.820 0.071 0.000 1.933 128 A HA -0.207 4.113 4.320 -0.000 0.000 0.218 128 A C 2.166 179.690 177.584 -0.100 0.000 1.175 128 A CA 1.622 53.723 52.037 0.107 0.000 0.628 128 A CB -0.644 18.511 19.000 0.258 0.000 0.814 128 A HN 0.405 nan 8.150 nan 0.000 0.444 129 R N -0.451 119.930 120.500 -0.199 0.000 2.083 129 R HA -0.128 4.211 4.340 -0.000 0.000 0.237 129 R C 1.960 178.019 176.300 -0.403 0.000 1.137 129 R CA 1.926 57.695 56.100 -0.551 0.000 0.951 129 R CB -0.373 29.762 30.300 -0.275 0.000 0.851 129 R HN 0.572 nan 8.270 nan 0.000 0.434 130 I N 0.970 121.377 120.570 -0.272 0.000 2.193 130 I HA -0.277 3.893 4.170 -0.000 0.000 0.240 130 I C 1.834 177.720 176.117 -0.385 0.000 1.084 130 I CA 1.072 62.157 61.300 -0.358 0.000 1.365 130 I CB -0.395 37.479 38.000 -0.211 0.000 1.064 130 I HN 0.215 nan 8.210 nan 0.000 0.410 131 N N 0.859 119.442 118.700 -0.196 0.000 2.060 131 N HA -0.242 4.498 4.740 -0.000 0.000 0.195 131 N C 1.735 176.998 175.510 -0.412 0.000 1.028 131 N CA 1.436 54.344 53.050 -0.237 0.000 0.861 131 N CB -0.662 37.725 38.487 -0.166 0.000 1.029 131 N HN 0.212 nan 8.380 nan 0.000 0.428 132 L N 1.382 122.417 121.223 -0.315 0.000 2.056 132 L HA -0.033 4.307 4.340 -0.000 0.000 0.207 132 L C 2.312 179.037 176.870 -0.242 0.000 1.078 132 L CA 1.536 56.230 54.840 -0.243 0.000 0.749 132 L CB -0.529 41.394 42.059 -0.225 0.000 0.901 132 L HN 0.091 nan 8.230 nan 0.000 0.433 133 R N -1.531 118.776 120.500 -0.322 0.000 2.096 133 R HA -0.213 4.127 4.340 -0.000 0.000 0.235 133 R C 2.106 178.279 176.300 -0.212 0.000 1.127 133 R CA 1.848 57.770 56.100 -0.296 0.000 0.968 133 R CB -0.548 29.515 30.300 -0.394 0.000 0.861 133 R HN 0.526 nan 8.270 nan 0.000 0.440 134 Y N 0.310 120.506 120.300 -0.173 0.000 2.616 134 Y HA -0.098 4.452 4.550 -0.000 0.000 0.296 134 Y C 2.279 178.092 175.900 -0.146 0.000 1.154 134 Y CA 0.867 58.877 58.100 -0.151 0.000 1.325 134 Y CB 0.169 38.524 38.460 -0.175 0.000 1.007 134 Y HN 0.309 nan 8.280 nan 0.000 0.542 135 T N -2.220 112.313 114.554 -0.034 0.000 3.035 135 T HA -0.066 4.284 4.350 -0.000 0.000 0.268 135 T C 0.611 175.342 174.700 0.051 0.000 1.109 135 T CA 0.371 62.466 62.100 -0.008 0.000 1.119 135 T CB -0.156 68.714 68.868 0.004 0.000 0.900 135 T HN 0.107 nan 8.240 nan 0.000 0.503 136 K N 2.308 122.737 120.400 0.049 0.000 2.257 136 K HA 0.450 4.770 4.320 -0.000 0.000 0.270 136 K C -1.003 175.660 176.600 0.106 0.000 1.098 136 K CA -0.456 55.875 56.287 0.074 0.000 0.943 136 K CB 1.355 33.880 32.500 0.041 0.000 1.316 136 K HN 0.101 nan 8.250 nan 0.000 0.447 137 V N 5.543 125.547 119.914 0.150 0.000 2.439 137 V HA 0.147 4.267 4.120 -0.000 0.000 0.271 137 V C 0.332 176.523 176.094 0.162 0.000 1.040 137 V CA -0.335 62.066 62.300 0.168 0.000 1.002 137 V CB 0.026 31.982 31.823 0.221 0.000 1.000 137 V HN 0.563 nan 8.190 nan 0.000 0.477 138 L N 3.370 124.659 121.223 0.110 0.000 2.334 138 L HA 0.507 4.847 4.340 -0.000 0.000 0.272 138 L C 0.601 177.498 176.870 0.045 0.000 1.020 138 L CA -0.369 54.513 54.840 0.069 0.000 0.812 138 L CB 1.802 43.893 42.059 0.052 0.000 1.264 138 L HN 0.591 nan 8.230 nan 0.000 0.439 139 S N 1.208 116.913 115.700 0.009 0.000 2.510 139 S HA 0.201 4.671 4.470 -0.000 0.000 0.279 139 S C -1.665 172.929 174.600 -0.010 0.000 1.284 139 S CA -1.151 57.036 58.200 -0.023 0.000 1.059 139 S CB 1.002 64.168 63.200 -0.058 0.000 0.901 139 S HN 0.364 nan 8.310 nan 0.000 0.491 140 P HA 0.110 nan 4.420 nan 0.000 0.219 140 P C 0.124 177.419 177.300 -0.009 0.000 1.150 140 P CA 0.774 63.871 63.100 -0.005 0.000 0.814 140 P CB -0.022 31.673 31.700 -0.008 0.000 0.787 141 I N -6.679 113.881 120.570 -0.018 0.000 3.174 141 I HA 0.501 4.670 4.170 -0.000 0.000 0.313 141 I C -0.854 175.251 176.117 -0.020 0.000 1.155 141 I CA -1.318 59.974 61.300 -0.012 0.000 0.977 141 I CB 2.273 40.269 38.000 -0.008 0.000 1.248 141 I HN -0.475 nan 8.210 nan 0.000 0.453 142 S N 1.572 117.266 115.700 -0.010 0.000 2.528 142 S HA 0.779 5.248 4.470 -0.000 0.000 0.277 142 S C 0.197 174.789 174.600 -0.014 0.000 1.297 142 S CA 0.245 58.436 58.200 -0.014 0.000 1.052 142 S CB 0.860 64.056 63.200 -0.006 0.000 0.917 142 S HN 1.141 nan 8.310 nan 0.000 0.492 143 G N 1.860 110.643 108.800 -0.027 0.000 2.335 143 G HA2 0.370 4.330 3.960 -0.000 0.000 0.291 143 G HA3 0.370 4.330 3.960 -0.000 0.000 0.291 143 G C -1.619 173.258 174.900 -0.039 0.000 1.261 143 G CA -1.074 44.012 45.100 -0.024 0.000 0.871 143 G HN 0.661 nan 8.290 nan 0.000 0.491 144 R N -0.153 120.327 120.500 -0.033 0.000 2.265 144 R HA 0.689 5.029 4.340 -0.000 0.000 0.319 144 R C -0.547 175.717 176.300 -0.061 0.000 1.006 144 R CA -0.636 55.442 56.100 -0.037 0.000 0.880 144 R CB 1.049 31.339 30.300 -0.015 0.000 1.077 144 R HN 0.572 nan 8.270 nan 0.000 0.454 145 I N 3.804 124.315 120.570 -0.098 0.000 2.488 145 I HA 0.427 4.597 4.170 -0.000 0.000 0.299 145 I C 0.485 176.576 176.117 -0.043 0.000 0.984 145 I CA -0.067 61.142 61.300 -0.152 0.000 1.250 145 I CB 1.563 39.319 38.000 -0.407 0.000 1.389 145 I HN 0.843 nan 8.210 nan 0.000 0.488 146 G N 5.842 114.639 108.800 -0.005 0.000 2.829 146 G HA2 0.368 4.328 3.960 -0.000 0.000 0.173 146 G HA3 0.368 4.328 3.960 -0.000 0.000 0.173 146 G C -0.285 174.702 174.900 0.145 0.000 1.476 146 G CA -0.701 44.435 45.100 0.059 0.000 1.072 146 G HN 0.584 nan 8.290 nan 0.000 0.577 147 R N -0.605 119.974 120.500 0.132 0.000 2.738 147 R HA 0.394 4.734 4.340 -0.000 0.000 0.268 147 R C 0.280 176.725 176.300 0.241 0.000 1.062 147 R CA 0.019 56.219 56.100 0.166 0.000 1.158 147 R CB 0.766 31.128 30.300 0.103 0.000 1.046 147 R HN 0.356 nan 8.270 nan 0.000 0.493 148 S N 0.438 116.297 115.700 0.265 0.000 2.489 148 S HA 0.333 4.803 4.470 -0.000 0.000 0.277 148 S C 0.678 175.390 174.600 0.187 0.000 1.230 148 S CA -0.425 57.968 58.200 0.322 0.000 1.053 148 S CB 1.177 64.545 63.200 0.279 0.000 0.955 148 S HN 0.666 nan 8.310 nan 0.000 0.488 149 A N 4.228 127.146 122.820 0.163 0.000 2.218 149 A HA 0.351 4.670 4.320 -0.000 0.000 0.209 149 A C 0.676 178.299 177.584 0.064 0.000 1.168 149 A CA 0.378 52.468 52.037 0.088 0.000 0.804 149 A CB -0.276 18.761 19.000 0.060 0.000 0.834 149 A HN 1.123 nan 8.150 nan 0.000 0.482 150 V N -1.715 118.250 119.914 0.084 0.000 2.628 150 V HA 0.719 4.839 4.120 -0.000 0.000 0.306 150 V C -0.038 176.101 176.094 0.076 0.000 1.045 150 V CA -0.185 62.138 62.300 0.039 0.000 0.905 150 V CB 0.914 32.710 31.823 -0.046 0.000 0.997 150 V HN 0.342 nan 8.190 nan 0.000 0.436 151 T N 0.570 115.150 114.554 0.044 0.000 2.899 151 T HA 0.524 4.874 4.350 -0.000 0.000 0.284 151 T C 0.053 174.783 174.700 0.050 0.000 1.004 151 T CA -0.443 61.683 62.100 0.043 0.000 1.043 151 T CB 0.974 69.855 68.868 0.022 0.000 1.013 151 T HN 0.889 nan 8.240 nan 0.000 0.518 152 E N 0.093 120.320 120.200 0.045 0.000 2.467 152 E HA 0.334 4.684 4.350 -0.000 0.000 0.264 152 E C 1.520 178.136 176.600 0.027 0.000 1.020 152 E CA 1.297 57.722 56.400 0.041 0.000 0.945 152 E CB -0.188 29.525 29.700 0.021 0.000 0.942 152 E HN 1.078 nan 8.360 nan 0.000 0.449 153 G N 1.603 110.420 108.800 0.029 0.000 2.205 153 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.269 153 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.269 153 G C 0.391 175.300 174.900 0.014 0.000 0.977 153 G CA 0.290 45.402 45.100 0.020 0.000 0.652 153 G HN 0.789 nan 8.290 nan 0.000 0.539 154 A N -0.534 122.294 122.820 0.013 0.000 2.445 154 A HA 0.613 4.933 4.320 -0.000 0.000 0.242 154 A C 0.440 178.021 177.584 -0.005 0.000 1.075 154 A CA 0.147 52.184 52.037 -0.000 0.000 0.777 154 A CB 0.590 19.584 19.000 -0.010 0.000 1.013 154 A HN 1.342 nan 8.150 nan 0.000 0.493 155 L N 3.783 125.002 121.223 -0.007 0.000 2.315 155 L HA 0.455 4.795 4.340 -0.000 0.000 0.283 155 L C 0.142 177.000 176.870 -0.020 0.000 1.089 155 L CA 0.190 55.026 54.840 -0.006 0.000 0.833 155 L CB 0.624 42.680 42.059 -0.004 0.000 1.170 155 L HN 0.633 nan 8.230 nan 0.000 0.442 156 V N 1.703 121.602 119.914 -0.025 0.000 2.850 156 V HA 0.802 4.922 4.120 -0.000 0.000 0.315 156 V C -0.053 176.026 176.094 -0.025 0.000 1.064 156 V CA -0.357 61.917 62.300 -0.044 0.000 0.979 156 V CB 1.773 33.548 31.823 -0.081 0.000 1.039 156 V HN 0.746 nan 8.190 nan 0.000 0.452 157 T N 2.733 117.264 114.554 -0.038 0.000 2.879 157 T HA 0.358 4.707 4.350 -0.000 0.000 0.290 157 T C -0.362 174.307 174.700 -0.052 0.000 0.993 157 T CA -0.335 61.747 62.100 -0.029 0.000 0.975 157 T CB 1.056 69.910 68.868 -0.023 0.000 0.981 157 T HN 1.002 nan 8.240 nan 0.000 0.439 158 N N 1.717 120.384 118.700 -0.054 0.000 2.357 158 N HA 0.231 4.970 4.740 -0.000 0.000 0.257 158 N C 1.403 176.872 175.510 -0.068 0.000 1.250 158 N CA 2.001 55.000 53.050 -0.085 0.000 0.862 158 N CB 0.066 38.503 38.487 -0.084 0.000 1.066 158 N HN 1.018 nan 8.380 nan 0.000 0.468 159 G N 1.914 110.665 108.800 -0.081 0.000 2.162 159 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.260 159 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.260 159 G C 0.043 174.913 174.900 -0.050 0.000 0.976 159 G CA 0.716 45.780 45.100 -0.061 0.000 0.655 159 G HN 0.960 nan 8.290 nan 0.000 0.533 160 Q N -0.623 119.145 119.800 -0.053 0.000 2.432 160 Q HA 0.643 4.983 4.340 -0.000 0.000 0.264 160 Q C 1.674 177.650 176.000 -0.040 0.000 1.035 160 Q CA 0.424 56.201 55.803 -0.043 0.000 0.908 160 Q CB 0.832 29.542 28.738 -0.046 0.000 1.280 160 Q HN 0.844 nan 8.270 nan 0.000 0.455 161 A N 3.343 126.144 122.820 -0.031 0.000 1.902 161 A HA -0.152 4.167 4.320 -0.000 0.000 0.217 161 A C 0.340 177.908 177.584 -0.027 0.000 1.181 161 A CA 1.333 53.354 52.037 -0.027 0.000 0.623 161 A CB -0.593 18.395 19.000 -0.020 0.000 0.818 161 A HN 0.882 nan 8.150 nan 0.000 0.443 162 N N -0.272 118.411 118.700 -0.028 0.000 2.455 162 N HA 0.514 5.253 4.740 -0.000 0.000 0.280 162 N C -0.256 175.236 175.510 -0.031 0.000 1.055 162 N CA -0.129 52.906 53.050 -0.024 0.000 0.961 162 N CB 1.280 39.756 38.487 -0.017 0.000 1.121 162 N HN 0.414 nan 8.380 nan 0.000 0.476 163 A N 2.093 124.900 122.820 -0.022 0.000 2.406 163 A HA 0.087 4.407 4.320 -0.000 0.000 0.243 163 A C 1.034 178.609 177.584 -0.014 0.000 1.082 163 A CA 0.112 52.136 52.037 -0.021 0.000 0.786 163 A CB 0.257 19.252 19.000 -0.008 0.000 1.029 163 A HN 0.824 nan 8.150 nan 0.000 0.495 164 M N 0.351 119.939 119.600 -0.020 0.000 2.394 164 M HA 0.236 4.716 4.480 -0.000 0.000 0.266 164 M C 0.776 177.166 176.300 0.149 0.000 1.098 164 M CA 1.535 56.828 55.300 -0.012 0.000 1.149 164 M CB 0.038 32.510 32.600 -0.212 0.000 1.369 164 M HN 0.881 nan 8.290 nan 0.000 0.450 165 A N -0.891 122.014 122.820 0.142 0.000 2.493 165 A HA 0.720 5.039 4.320 -0.000 0.000 0.300 165 A C -1.065 176.544 177.584 0.043 0.000 1.152 165 A CA -0.649 51.471 52.037 0.138 0.000 0.643 165 A CB 1.151 20.270 19.000 0.199 0.000 1.316 165 A HN 0.050 nan 8.150 nan 0.000 0.469 166 T N 0.338 114.892 114.554 0.001 0.000 2.971 166 T HA 0.578 4.928 4.350 -0.000 0.000 0.304 166 T C -1.196 173.470 174.700 -0.056 0.000 1.038 166 T CA -0.326 61.762 62.100 -0.021 0.000 1.007 166 T CB 1.454 70.320 68.868 -0.003 0.000 1.055 166 T HN 0.847 nan 8.240 nan 0.000 0.451 167 V N 3.590 123.467 119.914 -0.061 0.000 2.513 167 V HA 0.550 4.670 4.120 -0.000 0.000 0.299 167 V C -0.417 175.655 176.094 -0.035 0.000 1.035 167 V CA -0.767 61.490 62.300 -0.071 0.000 0.889 167 V CB 1.787 33.558 31.823 -0.086 0.000 0.988 167 V HN 0.830 nan 8.190 nan 0.000 0.440 168 Q N 2.916 122.701 119.800 -0.026 0.000 2.290 168 Q HA 0.351 4.691 4.340 -0.000 0.000 0.269 168 Q C -0.811 175.192 176.000 0.005 0.000 1.016 168 Q CA -0.393 55.407 55.803 -0.003 0.000 0.754 168 Q CB 2.647 31.386 28.738 0.001 0.000 1.247 168 Q HN 0.772 nan 8.270 nan 0.000 0.451 169 Q N 3.825 123.640 119.800 0.026 0.000 2.286 169 Q HA 0.122 4.462 4.340 -0.000 0.000 0.267 169 Q C -0.286 175.739 176.000 0.042 0.000 1.028 169 Q CA 0.293 56.121 55.803 0.042 0.000 0.901 169 Q CB 0.535 29.331 28.738 0.097 0.000 1.183 169 Q HN 0.764 nan 8.270 nan 0.000 0.392 170 L N 3.246 124.470 121.223 0.002 0.000 2.731 170 L HA 0.109 4.449 4.340 -0.000 0.000 0.240 170 L C 1.363 178.199 176.870 -0.058 0.000 1.120 170 L CA -0.201 54.629 54.840 -0.016 0.000 0.913 170 L CB 0.125 42.178 42.059 -0.010 0.000 1.213 170 L HN 0.730 nan 8.230 nan 0.000 0.515 171 D N 1.860 122.211 120.400 -0.082 0.000 2.128 171 D HA -0.012 4.628 4.640 -0.000 0.000 0.213 171 D C -1.653 174.534 176.300 -0.189 0.000 0.983 171 D CA 0.329 54.271 54.000 -0.098 0.000 0.889 171 D CB -0.927 39.822 40.800 -0.085 0.000 1.018 171 D HN -0.017 nan 8.370 nan 0.000 0.448 172 P HA 0.130 nan 4.420 nan 0.000 0.262 172 P C -0.447 176.542 177.300 -0.519 0.000 1.199 172 P CA 0.404 63.128 63.100 -0.628 0.000 0.763 172 P CB 0.428 31.383 31.700 -1.242 0.000 0.790 173 I N 3.919 124.327 120.570 -0.269 0.000 2.562 173 I HA 0.371 4.541 4.170 -0.000 0.000 0.301 173 I C -0.567 175.539 176.117 -0.018 0.000 1.003 173 I CA -1.265 59.964 61.300 -0.118 0.000 1.127 173 I CB 1.285 39.256 38.000 -0.048 0.000 1.304 173 I HN 0.228 nan 8.210 nan 0.000 0.446 174 Y N 5.395 125.791 120.300 0.160 0.000 2.320 174 Y HA 0.486 5.036 4.550 -0.000 0.000 0.324 174 Y C -0.084 175.863 175.900 0.079 0.000 1.190 174 Y CA -0.697 57.490 58.100 0.145 0.000 1.215 174 Y CB 1.825 40.360 38.460 0.124 0.000 1.221 174 Y HN 0.311 nan 8.280 nan 0.000 0.486 175 V N 3.330 123.423 119.914 0.299 0.000 2.487 175 V HA 0.413 4.533 4.120 -0.000 0.000 0.298 175 V C -1.253 174.887 176.094 0.077 0.000 1.028 175 V CA -0.677 61.703 62.300 0.133 0.000 0.860 175 V CB 1.514 33.381 31.823 0.073 0.000 0.991 175 V HN 0.676 nan 8.190 nan 0.000 0.427 176 D N 5.107 125.508 120.400 0.002 0.000 2.280 176 D HA 0.483 5.122 4.640 -0.000 0.000 0.243 176 D C -0.421 175.853 176.300 -0.042 0.000 1.129 176 D CA 0.252 54.223 54.000 -0.048 0.000 0.848 176 D CB 1.808 42.563 40.800 -0.075 0.000 1.107 176 D HN 0.468 nan 8.370 nan 0.000 0.471 177 V N 2.843 122.739 119.914 -0.029 0.000 2.357 177 V HA 0.399 4.519 4.120 -0.000 0.000 0.284 177 V C 0.434 176.524 176.094 -0.007 0.000 1.018 177 V CA -0.681 61.613 62.300 -0.010 0.000 0.841 177 V CB 1.534 33.367 31.823 0.017 0.000 0.991 177 V HN 0.662 nan 8.190 nan 0.000 0.437 178 T N 2.663 117.213 114.554 -0.007 0.000 2.859 178 T HA 0.822 5.171 4.350 -0.000 0.000 0.281 178 T C -0.706 174.005 174.700 0.018 0.000 1.005 178 T CA -0.600 61.500 62.100 0.001 0.000 1.025 178 T CB 2.125 70.987 68.868 -0.009 0.000 0.977 178 T HN 0.523 nan 8.240 nan 0.000 0.458 179 Q N 1.945 121.760 119.800 0.024 0.000 2.426 179 Q HA 0.514 4.854 4.340 -0.000 0.000 0.278 179 Q C -3.028 172.988 176.000 0.027 0.000 1.007 179 Q CA -1.801 54.023 55.803 0.035 0.000 0.850 179 Q CB 2.348 31.117 28.738 0.053 0.000 1.427 179 Q HN 0.468 nan 8.270 nan 0.000 0.391 180 P HA -0.029 nan 4.420 nan 0.000 0.264 180 P C 0.159 177.469 177.300 0.016 0.000 1.183 180 P CA 0.447 63.558 63.100 0.018 0.000 0.763 180 P CB 0.693 32.403 31.700 0.018 0.000 0.807 181 S N 1.261 116.967 115.700 0.010 0.000 2.419 181 S HA -0.197 4.273 4.470 -0.000 0.000 0.235 181 S C 1.760 176.358 174.600 -0.002 0.000 1.019 181 S CA 1.801 60.005 58.200 0.005 0.000 0.982 181 S CB -1.650 61.551 63.200 0.001 0.000 0.789 181 S HN 0.612 nan 8.310 nan 0.000 0.490 182 T N 0.667 115.221 114.554 -0.001 0.000 2.708 182 T HA 0.038 4.388 4.350 -0.000 0.000 0.266 182 T C 2.026 176.722 174.700 -0.007 0.000 1.037 182 T CA 1.256 63.352 62.100 -0.006 0.000 1.146 182 T CB -1.050 67.818 68.868 -0.001 0.000 0.865 182 T HN 0.562 nan 8.240 nan 0.000 0.435 183 A N 1.738 124.561 122.820 0.005 0.000 1.902 183 A HA 0.104 4.424 4.320 -0.000 0.000 0.217 183 A C 2.384 179.970 177.584 0.004 0.000 1.181 183 A CA 1.744 53.788 52.037 0.013 0.000 0.623 183 A CB -0.992 18.026 19.000 0.031 0.000 0.818 183 A HN 0.533 nan 8.150 nan 0.000 0.443 184 L N -0.914 120.313 121.223 0.008 0.000 2.083 184 L HA -0.101 4.239 4.340 -0.000 0.000 0.209 184 L C 2.136 178.944 176.870 -0.102 0.000 1.083 184 L CA 1.872 56.710 54.840 -0.004 0.000 0.752 184 L CB -0.594 41.484 42.059 0.031 0.000 0.899 184 L HN 0.306 nan 8.230 nan 0.000 0.433 185 L N -0.047 121.130 121.223 -0.076 0.000 2.027 185 L HA -0.145 4.195 4.340 -0.000 0.000 0.206 185 L C 2.741 179.543 176.870 -0.115 0.000 1.074 185 L CA 1.938 56.719 54.840 -0.097 0.000 0.745 185 L CB -1.028 40.997 42.059 -0.058 0.000 0.898 185 L HN 0.427 nan 8.230 nan 0.000 0.433 186 R N -0.474 119.979 120.500 -0.078 0.000 2.122 186 R HA -0.227 4.112 4.340 -0.000 0.000 0.236 186 R C 2.295 178.529 176.300 -0.110 0.000 1.129 186 R CA 2.581 58.640 56.100 -0.070 0.000 0.925 186 R CB -0.602 29.678 30.300 -0.033 0.000 0.850 186 R HN 0.460 nan 8.270 nan 0.000 0.431 187 L N 0.020 121.166 121.223 -0.129 0.000 2.083 187 L HA -0.154 4.186 4.340 -0.000 0.000 0.209 187 L C 2.822 179.429 176.870 -0.437 0.000 1.083 187 L CA 1.394 56.132 54.840 -0.169 0.000 0.752 187 L CB -0.468 41.570 42.059 -0.035 0.000 0.899 187 L HN 0.253 nan 8.230 nan 0.000 0.433 188 R N -0.025 120.118 120.500 -0.595 0.000 2.115 188 R HA -0.109 4.231 4.340 -0.000 0.000 0.230 188 R C 2.494 178.618 176.300 -0.294 0.000 1.111 188 R CA 1.092 56.817 56.100 -0.625 0.000 0.976 188 R CB -0.181 29.835 30.300 -0.474 0.000 0.870 188 R HN 0.377 nan 8.270 nan 0.000 0.445 189 R N 0.725 121.110 120.500 -0.192 0.000 2.073 189 R HA -0.145 4.195 4.340 -0.000 0.000 0.234 189 R C 2.051 178.302 176.300 -0.082 0.000 1.134 189 R CA 1.659 57.695 56.100 -0.108 0.000 0.952 189 R CB -0.211 30.044 30.300 -0.076 0.000 0.850 189 R HN 0.359 nan 8.270 nan 0.000 0.433 190 E N 0.684 120.837 120.200 -0.078 0.000 2.204 190 E HA -0.199 4.151 4.350 -0.000 0.000 0.195 190 E C 1.942 178.533 176.600 -0.016 0.000 0.990 190 E CA 0.722 57.101 56.400 -0.035 0.000 0.821 190 E CB -0.109 29.582 29.700 -0.014 0.000 0.750 190 E HN 0.178 nan 8.360 nan 0.000 0.477 191 L N 0.917 122.117 121.223 -0.037 0.000 2.027 191 L HA -0.129 4.211 4.340 -0.000 0.000 0.206 191 L C 2.315 179.192 176.870 0.011 0.000 1.074 191 L CA 1.796 56.650 54.840 0.024 0.000 0.745 191 L CB -0.338 41.763 42.059 0.070 0.000 0.898 191 L HN 0.056 nan 8.230 nan 0.000 0.433 192 A N -1.202 121.608 122.820 -0.018 0.000 1.930 192 A HA -0.199 4.121 4.320 -0.000 0.000 0.217 192 A C 2.483 180.063 177.584 -0.007 0.000 1.175 192 A CA 1.698 53.729 52.037 -0.011 0.000 0.627 192 A CB -1.044 17.942 19.000 -0.023 0.000 0.815 192 A HN 0.612 nan 8.150 nan 0.000 0.443 193 S N -1.312 114.381 115.700 -0.013 0.000 2.447 193 S HA 0.240 4.710 4.470 -0.000 0.000 0.233 193 S C 1.637 176.238 174.600 0.002 0.000 1.006 193 S CA 1.505 59.700 58.200 -0.007 0.000 0.957 193 S CB -0.541 62.653 63.200 -0.011 0.000 0.773 193 S HN 1.994 nan 8.310 nan 0.000 0.507 194 G N 0.854 109.659 108.800 0.008 0.000 2.179 194 G HA2 -0.388 3.572 3.960 -0.000 0.000 0.260 194 G HA3 -0.388 3.572 3.960 -0.000 0.000 0.260 194 G C 0.694 175.605 174.900 0.019 0.000 0.977 194 G CA 0.648 45.757 45.100 0.016 0.000 0.641 194 G HN 0.634 nan 8.290 nan 0.000 0.533 195 Q N -0.971 118.839 119.800 0.016 0.000 2.291 195 Q HA 0.143 4.483 4.340 -0.000 0.000 0.206 195 Q C 0.836 176.854 176.000 0.031 0.000 0.976 195 Q CA 0.805 56.619 55.803 0.019 0.000 0.875 195 Q CB -0.053 28.693 28.738 0.013 0.000 0.927 195 Q HN 0.517 nan 8.270 nan 0.000 0.450 196 L N 1.316 122.563 121.223 0.041 0.000 2.317 196 L HA 0.280 4.620 4.340 -0.000 0.000 0.281 196 L C -0.704 176.203 176.870 0.063 0.000 1.024 196 L CA -0.224 54.654 54.840 0.064 0.000 0.810 196 L CB 1.797 43.913 42.059 0.096 0.000 1.240 196 L HN 0.026 nan 8.230 nan 0.000 0.427 197 E N 4.650 124.885 120.200 0.058 0.000 2.223 197 E HA 0.125 4.475 4.350 -0.000 0.000 0.282 197 E C -0.232 176.397 176.600 0.048 0.000 1.046 197 E CA -0.572 55.855 56.400 0.045 0.000 0.857 197 E CB 0.602 30.323 29.700 0.034 0.000 1.055 197 E HN 0.517 nan 8.360 nan 0.000 0.409 198 R N 2.992 123.518 120.500 0.044 0.000 2.590 198 R HA 0.176 4.516 4.340 -0.000 0.000 0.274 198 R C -0.929 175.379 176.300 0.013 0.000 1.061 198 R CA 0.308 56.433 56.100 0.041 0.000 1.081 198 R CB 0.724 31.048 30.300 0.041 0.000 0.984 198 R HN 0.406 nan 8.270 nan 0.000 0.448 199 A N 3.576 126.394 122.820 -0.004 0.000 3.218 199 A HA 0.516 4.836 4.320 -0.000 0.000 0.321 199 A C 0.299 177.867 177.584 -0.027 0.000 1.012 199 A CA 0.049 52.068 52.037 -0.029 0.000 0.948 199 A CB -0.039 18.921 19.000 -0.066 0.000 1.050 199 A HN 1.286 nan 8.150 nan 0.000 0.492 200 G N 0.225 109.020 108.800 -0.007 0.000 2.728 200 G HA2 -0.102 3.857 3.960 -0.000 0.000 0.294 200 G HA3 -0.102 3.857 3.960 -0.000 0.000 0.294 200 G C -0.851 174.058 174.900 0.014 0.000 1.342 200 G CA -0.526 44.574 45.100 -0.000 0.000 0.866 200 G HN 0.443 nan 8.290 nan 0.000 0.534 201 D N 1.100 121.510 120.400 0.018 0.000 2.472 201 D HA 0.233 4.873 4.640 -0.000 0.000 0.248 201 D C 1.367 177.693 176.300 0.043 0.000 1.174 201 D CA 1.201 55.219 54.000 0.030 0.000 0.883 201 D CB 0.433 41.248 40.800 0.025 0.000 1.149 201 D HN 0.799 nan 8.370 nan 0.000 0.488 202 N N 0.784 119.527 118.700 0.072 0.000 2.725 202 N HA -0.244 4.495 4.740 -0.000 0.000 0.249 202 N C -1.590 174.013 175.510 0.156 0.000 1.103 202 N CA 1.050 54.178 53.050 0.129 0.000 0.707 202 N CB -0.647 37.907 38.487 0.112 0.000 1.043 202 N HN 0.533 nan 8.380 nan 0.000 0.553 203 A N -0.982 121.893 122.820 0.092 0.000 2.488 203 A HA 0.865 5.185 4.320 -0.000 0.000 0.298 203 A C -0.473 177.095 177.584 -0.026 0.000 1.044 203 A CA -0.066 51.932 52.037 -0.065 0.000 0.693 203 A CB 1.512 20.458 19.000 -0.091 0.000 1.272 203 A HN 0.726 nan 8.150 nan 0.000 0.402 204 A N 1.653 124.391 122.820 -0.137 0.000 2.305 204 A HA 0.649 4.969 4.320 -0.000 0.000 0.322 204 A C 0.222 177.761 177.584 -0.074 0.000 1.187 204 A CA -0.550 51.480 52.037 -0.012 0.000 0.825 204 A CB 0.418 19.480 19.000 0.103 0.000 1.164 204 A HN 0.894 nan 8.150 nan 0.000 0.498 205 K N 1.278 121.662 120.400 -0.026 0.000 2.448 205 K HA 0.345 4.665 4.320 -0.000 0.000 0.278 205 K C -0.305 176.286 176.600 -0.014 0.000 1.009 205 K CA 0.254 56.518 56.287 -0.037 0.000 0.995 205 K CB 0.121 32.617 32.500 -0.007 0.000 0.917 205 K HN 0.705 nan 8.250 nan 0.000 0.481 206 V N -0.585 119.314 119.914 -0.026 0.000 3.181 206 V HA 0.621 4.740 4.120 -0.000 0.000 0.308 206 V C -0.763 175.451 176.094 0.201 0.000 1.214 206 V CA -1.068 61.274 62.300 0.071 0.000 1.053 206 V CB 2.011 33.884 31.823 0.083 0.000 1.069 206 V HN 0.732 nan 8.190 nan 0.000 0.441 207 S N 0.741 116.621 115.700 0.300 0.000 2.671 207 S HA 0.951 5.420 4.470 -0.000 0.000 0.299 207 S C -1.129 173.663 174.600 0.321 0.000 1.116 207 S CA -0.610 57.800 58.200 0.351 0.000 0.912 207 S CB 1.869 65.185 63.200 0.193 0.000 1.130 207 S HN 0.926 nan 8.310 nan 0.000 0.501 208 L N 1.522 122.828 121.223 0.139 0.000 2.409 208 L HA 0.660 5.000 4.340 -0.000 0.000 0.262 208 L C -1.234 175.637 176.870 0.002 0.000 0.992 208 L CA -0.236 54.541 54.840 -0.106 0.000 0.817 208 L CB 1.835 43.439 42.059 -0.758 0.000 1.350 208 L HN 0.610 nan 8.230 nan 0.000 0.411 209 K N 4.368 124.773 120.400 0.008 0.000 2.541 209 K HA 0.537 4.857 4.320 -0.000 0.000 0.250 209 K C -1.264 175.373 176.600 0.062 0.000 0.950 209 K CA -0.594 55.728 56.287 0.058 0.000 0.805 209 K CB 1.160 33.707 32.500 0.078 0.000 1.166 209 K HN 0.638 nan 8.250 nan 0.000 0.430 210 L N 2.487 123.739 121.223 0.050 0.000 2.475 210 L HA 0.147 4.487 4.340 -0.000 0.000 0.250 210 L C 1.552 178.476 176.870 0.089 0.000 1.224 210 L CA -0.020 54.846 54.840 0.044 0.000 0.821 210 L CB 0.381 42.463 42.059 0.039 0.000 1.141 210 L HN 0.747 nan 8.230 nan 0.000 0.494 211 E N 0.640 120.895 120.200 0.091 0.000 2.382 211 E HA -0.063 4.287 4.350 -0.000 0.000 0.190 211 E C -0.769 175.871 176.600 0.066 0.000 1.125 211 E CA 0.072 56.540 56.400 0.114 0.000 0.929 211 E CB -0.315 29.456 29.700 0.119 0.000 1.053 211 E HN 0.675 nan 8.360 nan 0.000 0.475 212 D N -0.596 119.835 120.400 0.053 0.000 3.118 212 D HA 0.119 4.759 4.640 -0.000 0.000 0.286 212 D C 0.934 177.249 176.300 0.026 0.000 1.255 212 D CA -0.301 53.716 54.000 0.028 0.000 0.748 212 D CB -0.076 40.737 40.800 0.021 0.000 1.332 212 D HN 0.173 nan 8.370 nan 0.000 0.575 213 G N 1.111 109.926 108.800 0.026 0.000 2.317 213 G HA2 -0.392 3.567 3.960 -0.000 0.000 0.265 213 G HA3 -0.392 3.567 3.960 -0.000 0.000 0.265 213 G C 0.600 175.515 174.900 0.024 0.000 0.983 213 G CA 0.929 46.038 45.100 0.015 0.000 0.641 213 G HN 0.600 nan 8.290 nan 0.000 0.556 214 S N 0.551 116.270 115.700 0.032 0.000 2.673 214 S HA 0.297 4.767 4.470 -0.000 0.000 0.308 214 S C 0.349 174.980 174.600 0.051 0.000 1.246 214 S CA 0.547 58.770 58.200 0.037 0.000 1.077 214 S CB 1.304 64.531 63.200 0.044 0.000 0.814 214 S HN 0.738 nan 8.310 nan 0.000 0.503 215 Q N 2.427 122.252 119.800 0.043 0.000 2.288 215 Q HA 0.238 4.578 4.340 -0.000 0.000 0.258 215 Q C -1.109 174.936 176.000 0.075 0.000 0.957 215 Q CA -0.331 55.505 55.803 0.055 0.000 0.919 215 Q CB 0.362 29.119 28.738 0.032 0.000 1.185 215 Q HN 0.634 nan 8.270 nan 0.000 0.408 216 Y N 7.326 127.603 120.300 -0.038 0.000 2.436 216 Y HA 0.220 4.769 4.550 -0.000 0.000 0.336 216 Y C -1.559 174.335 175.900 -0.010 0.000 1.049 216 Y CA -1.990 56.078 58.100 -0.053 0.000 1.294 216 Y CB 1.021 39.394 38.460 -0.145 0.000 1.179 216 Y HN 0.724 nan 8.280 nan 0.000 0.520 217 P HA -0.163 nan 4.420 nan 0.000 0.222 217 P C 0.979 178.150 177.300 -0.214 0.000 1.147 217 P CA 1.403 64.327 63.100 -0.293 0.000 0.790 217 P CB 0.521 32.022 31.700 -0.333 0.000 0.780 218 L N -1.286 119.765 121.223 -0.287 0.000 2.262 218 L HA 0.162 4.502 4.340 -0.000 0.000 0.197 218 L C 0.927 177.966 176.870 0.281 0.000 1.073 218 L CA 0.236 55.104 54.840 0.046 0.000 0.800 218 L CB -0.356 41.763 42.059 0.099 0.000 0.987 218 L HN 0.007 nan 8.230 nan 0.000 0.470 219 E N 0.078 120.637 120.200 0.599 0.000 7.598 219 E HA -0.126 4.224 4.350 -0.000 0.000 0.448 219 E C -1.055 175.581 176.600 0.061 0.000 0.412 219 E CA 0.537 57.225 56.400 0.481 0.000 0.756 219 E CB -0.772 29.061 29.700 0.222 0.000 0.964 219 E HN 0.314 nan 8.360 nan 0.000 0.262 220 G N 3.900 112.396 108.800 -0.508 0.000 3.187 220 G HA2 0.753 4.713 3.960 -0.000 0.000 0.175 220 G HA3 0.753 4.713 3.960 -0.000 0.000 0.175 220 G C -0.741 173.844 174.900 -0.525 0.000 1.112 220 G CA -0.129 44.521 45.100 -0.750 0.000 0.821 220 G HN 0.712 nan 8.290 nan 0.000 0.636 221 R N -0.586 119.596 120.500 -0.531 0.000 2.574 221 R HA 0.661 5.001 4.340 -0.000 0.000 0.288 221 R C -1.862 174.261 176.300 -0.295 0.000 1.004 221 R CA -0.810 55.105 56.100 -0.308 0.000 0.895 221 R CB 2.048 32.228 30.300 -0.200 0.000 1.191 221 R HN 0.404 nan 8.270 nan 0.000 0.444 222 L N 2.183 123.227 121.223 -0.299 0.000 2.255 222 L HA 0.358 4.698 4.340 -0.000 0.000 0.289 222 L C -0.503 176.025 176.870 -0.571 0.000 1.046 222 L CA -0.090 54.528 54.840 -0.370 0.000 0.816 222 L CB 1.138 42.969 42.059 -0.380 0.000 1.197 222 L HN 0.713 nan 8.230 nan 0.000 0.427 223 E N 3.374 123.342 120.200 -0.386 0.000 2.227 223 E HA 0.186 4.536 4.350 -0.000 0.000 0.282 223 E C 0.020 176.433 176.600 -0.312 0.000 1.015 223 E CA 0.075 56.288 56.400 -0.311 0.000 0.823 223 E CB 0.834 30.470 29.700 -0.107 0.000 1.081 223 E HN 0.630 nan 8.360 nan 0.000 0.396 224 F N 0.874 120.823 119.950 -0.003 0.000 2.743 224 F HA -0.011 4.516 4.527 -0.000 0.000 0.297 224 F C 1.315 177.108 175.800 -0.013 0.000 1.131 224 F CA -0.459 57.537 58.000 -0.007 0.000 1.426 224 F CB 0.481 39.479 39.000 -0.003 0.000 1.116 224 F HN 0.303 nan 8.300 nan 0.000 0.583 225 S N 1.710 117.485 115.700 0.124 0.000 2.481 225 S HA 0.097 4.567 4.470 -0.000 0.000 0.282 225 S C -0.238 174.379 174.600 0.029 0.000 1.243 225 S CA -0.964 57.275 58.200 0.065 0.000 1.078 225 S CB -0.018 63.203 63.200 0.034 0.000 0.916 225 S HN 0.199 nan 8.310 nan 0.000 0.495 226 E N 2.671 122.891 120.200 0.032 0.000 2.392 226 E HA 0.294 4.644 4.350 -0.000 0.000 0.264 226 E C 0.945 177.530 176.600 -0.026 0.000 1.024 226 E CA -0.485 55.918 56.400 0.004 0.000 0.903 226 E CB 0.404 30.112 29.700 0.013 0.000 0.963 226 E HN 0.557 nan 8.360 nan 0.000 0.432 227 V N -1.044 118.838 119.914 -0.052 0.000 3.645 227 V HA 0.322 4.442 4.120 -0.000 0.000 0.275 227 V C 0.459 176.518 176.094 -0.059 0.000 1.356 227 V CA 0.202 62.458 62.300 -0.073 0.000 1.051 227 V CB 0.360 32.105 31.823 -0.129 0.000 0.828 227 V HN 0.460 nan 8.190 nan 0.000 0.441 228 S N -0.557 115.115 115.700 -0.046 0.000 2.542 228 S HA 0.727 5.197 4.470 -0.000 0.000 0.276 228 S C -1.384 173.201 174.600 -0.025 0.000 1.148 228 S CA -0.290 57.888 58.200 -0.038 0.000 0.886 228 S CB 2.088 65.259 63.200 -0.049 0.000 1.109 228 S HN 0.293 nan 8.310 nan 0.000 0.458 229 V N 3.315 123.217 119.914 -0.019 0.000 2.656 229 V HA 0.458 4.578 4.120 -0.000 0.000 0.307 229 V C -0.476 175.610 176.094 -0.013 0.000 1.051 229 V CA -0.891 61.402 62.300 -0.013 0.000 0.893 229 V CB 1.942 33.759 31.823 -0.009 0.000 0.999 229 V HN 0.926 nan 8.190 nan 0.000 0.426 230 D N 2.209 122.603 120.400 -0.010 0.000 2.351 230 D HA 0.238 4.877 4.640 -0.000 0.000 0.251 230 D C 1.112 177.407 176.300 -0.007 0.000 1.137 230 D CA -0.055 53.940 54.000 -0.009 0.000 0.879 230 D CB 1.342 42.138 40.800 -0.007 0.000 1.181 230 D HN 0.685 nan 8.370 nan 0.000 0.448 231 E N 1.974 122.169 120.200 -0.007 0.000 2.038 231 E HA -0.104 4.246 4.350 -0.000 0.000 0.195 231 E C 1.882 178.480 176.600 -0.004 0.000 1.000 231 E CA 1.058 57.454 56.400 -0.006 0.000 0.803 231 E CB -0.175 29.521 29.700 -0.007 0.000 0.750 231 E HN 0.577 nan 8.360 nan 0.000 0.448 232 G N 1.565 110.363 108.800 -0.003 0.000 2.808 232 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.211 232 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.211 232 G C 0.653 175.552 174.900 -0.000 0.000 1.364 232 G CA 1.251 46.350 45.100 -0.001 0.000 0.824 232 G HN 0.394 nan 8.290 nan 0.000 0.630 233 T N -0.430 114.124 114.554 0.001 0.000 2.853 233 T HA 0.415 4.765 4.350 -0.000 0.000 0.298 233 T C 1.255 175.955 174.700 0.001 0.000 0.978 233 T CA 0.099 62.200 62.100 0.002 0.000 1.152 233 T CB 1.524 70.394 68.868 0.004 0.000 0.914 233 T HN 0.464 nan 8.240 nan 0.000 0.539 234 G N 2.603 111.404 108.800 0.001 0.000 3.194 234 G HA2 0.184 4.144 3.960 -0.000 0.000 0.208 234 G HA3 0.184 4.144 3.960 -0.000 0.000 0.208 234 G C 0.598 175.499 174.900 0.001 0.000 1.240 234 G CA -0.197 44.903 45.100 -0.000 0.000 1.044 234 G HN 1.002 nan 8.290 nan 0.000 0.495 235 S N -0.694 115.007 115.700 0.002 0.000 2.562 235 S HA 0.616 5.085 4.470 -0.000 0.000 0.275 235 S C -0.128 174.473 174.600 0.002 0.000 1.281 235 S CA -0.776 57.427 58.200 0.005 0.000 1.045 235 S CB 2.278 65.482 63.200 0.007 0.000 0.962 235 S HN 0.023 nan 8.310 nan 0.000 0.503 236 V N 2.336 122.254 119.914 0.007 0.000 2.713 236 V HA 0.567 4.687 4.120 -0.000 0.000 0.307 236 V C 0.308 176.404 176.094 0.003 0.000 1.052 236 V CA -0.690 61.613 62.300 0.006 0.000 0.967 236 V CB 1.813 33.646 31.823 0.017 0.000 1.019 236 V HN 1.035 nan 8.190 nan 0.000 0.459 237 T N 5.110 119.658 114.554 -0.011 0.000 2.792 237 T HA 0.710 5.060 4.350 -0.000 0.000 0.280 237 T C -0.351 174.329 174.700 -0.033 0.000 0.990 237 T CA -0.155 61.930 62.100 -0.026 0.000 0.960 237 T CB 0.865 69.704 68.868 -0.049 0.000 0.939 237 T HN 0.669 nan 8.240 nan 0.000 0.439 238 I N 0.079 120.632 120.570 -0.029 0.000 3.108 238 I HA 0.807 4.977 4.170 -0.000 0.000 0.312 238 I C -0.888 175.177 176.117 -0.086 0.000 1.095 238 I CA -1.646 59.625 61.300 -0.047 0.000 1.000 238 I CB 2.224 40.231 38.000 0.011 0.000 1.229 238 I HN 0.322 nan 8.210 nan 0.000 0.454 239 R N 2.028 122.453 120.500 -0.125 0.000 2.562 239 R HA 0.777 5.117 4.340 -0.000 0.000 0.298 239 R C -0.881 175.393 176.300 -0.043 0.000 0.961 239 R CA -0.751 55.275 56.100 -0.123 0.000 0.881 239 R CB 2.143 32.234 30.300 -0.349 0.000 1.159 239 R HN 0.858 nan 8.270 nan 0.000 0.450 240 A N 2.510 125.359 122.820 0.048 0.000 2.306 240 A HA 0.535 4.855 4.320 -0.000 0.000 0.314 240 A C -0.394 177.293 177.584 0.171 0.000 1.164 240 A CA -0.610 51.451 52.037 0.040 0.000 0.822 240 A CB 1.036 20.106 19.000 0.116 0.000 1.130 240 A HN 0.445 nan 8.150 nan 0.000 0.496 241 V N 2.548 122.460 119.914 -0.004 0.000 2.347 241 V HA 0.443 4.562 4.120 -0.000 0.000 0.280 241 V C -0.899 175.007 176.094 -0.313 0.000 1.021 241 V CA -0.069 62.218 62.300 -0.021 0.000 0.847 241 V CB 0.198 32.016 31.823 -0.009 0.000 0.990 241 V HN 0.687 nan 8.190 nan 0.000 0.444 242 F N 5.546 125.444 119.950 -0.086 0.000 2.495 242 F HA 0.592 5.119 4.527 -0.000 0.000 0.327 242 F C -2.192 173.546 175.800 -0.102 0.000 1.103 242 F CA -2.596 55.360 58.000 -0.075 0.000 0.949 242 F CB 2.227 41.156 39.000 -0.118 0.000 1.142 242 F HN 0.321 nan 8.300 nan 0.000 0.457 243 P HA 0.081 nan 4.420 nan 0.000 0.268 243 P C -0.727 176.664 177.300 0.151 0.000 1.205 243 P CA 0.020 63.158 63.100 0.063 0.000 0.771 243 P CB 0.518 32.258 31.700 0.067 0.000 0.858 244 N N 2.426 121.163 118.700 0.063 0.000 2.664 244 N HA 0.193 4.933 4.740 -0.000 0.000 0.287 244 N C -2.005 173.536 175.510 0.051 0.000 1.869 244 N CA -1.747 51.361 53.050 0.096 0.000 0.832 244 N CB 0.292 38.794 38.487 0.025 0.000 1.293 244 N HN 0.120 nan 8.380 nan 0.000 0.498 245 P HA 0.036 nan 4.420 nan 0.000 0.229 245 P C -0.823 176.486 177.300 0.014 0.000 1.160 245 P CA 0.745 63.853 63.100 0.013 0.000 0.777 245 P CB 0.211 31.914 31.700 0.004 0.000 0.814 246 N N 0.814 119.531 118.700 0.028 0.000 2.372 246 N HA 0.109 4.849 4.740 -0.000 0.000 0.291 246 N C 0.086 175.620 175.510 0.040 0.000 1.024 246 N CA -0.573 52.492 53.050 0.025 0.000 0.873 246 N CB 0.201 38.701 38.487 0.021 0.000 1.206 246 N HN -0.107 nan 8.380 nan 0.000 0.486 247 N N 1.646 120.363 118.700 0.027 0.000 2.780 247 N HA -0.064 4.676 4.740 -0.000 0.000 0.250 247 N C 0.698 176.230 175.510 0.036 0.000 1.409 247 N CA 0.229 53.294 53.050 0.026 0.000 0.965 247 N CB 0.125 38.620 38.487 0.014 0.000 1.314 247 N HN 0.618 nan 8.380 nan 0.000 0.526 248 E N 0.216 120.456 120.200 0.065 0.000 2.065 248 E HA -0.150 4.200 4.350 -0.000 0.000 0.201 248 E C 0.282 176.913 176.600 0.052 0.000 1.016 248 E CA 0.844 57.296 56.400 0.087 0.000 0.818 248 E CB 0.042 29.854 29.700 0.186 0.000 0.749 248 E HN 0.427 nan 8.360 nan 0.000 0.453 249 L N 1.596 122.833 121.223 0.023 0.000 2.326 249 L HA 0.336 4.676 4.340 -0.000 0.000 0.278 249 L C -0.201 176.650 176.870 -0.031 0.000 1.092 249 L CA -0.293 54.516 54.840 -0.052 0.000 0.810 249 L CB 0.536 42.495 42.059 -0.166 0.000 1.153 249 L HN 0.041 nan 8.230 nan 0.000 0.439 250 L N 3.458 124.663 121.223 -0.031 0.000 2.371 250 L HA 0.561 4.901 4.340 -0.000 0.000 0.262 250 L C -2.436 174.419 176.870 -0.026 0.000 1.006 250 L CA -2.138 52.691 54.840 -0.018 0.000 0.818 250 L CB 2.126 44.183 42.059 -0.003 0.000 1.354 250 L HN 0.302 nan 8.230 nan 0.000 0.415 251 P HA 0.092 nan 4.420 nan 0.000 0.265 251 P C 0.654 177.928 177.300 -0.043 0.000 1.187 251 P CA 0.927 64.012 63.100 -0.026 0.000 0.766 251 P CB 0.584 32.279 31.700 -0.010 0.000 0.820 252 G N 1.536 110.284 108.800 -0.086 0.000 2.179 252 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.220 252 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.220 252 G C 0.075 174.884 174.900 -0.151 0.000 0.990 252 G CA -0.439 44.586 45.100 -0.127 0.000 0.646 252 G HN 0.448 nan 8.290 nan 0.000 0.517 253 M N 1.204 120.739 119.600 -0.109 0.000 2.143 253 M HA 0.493 4.973 4.480 -0.000 0.000 0.348 253 M C 0.077 176.307 176.300 -0.117 0.000 1.375 253 M CA -0.445 54.831 55.300 -0.040 0.000 1.124 253 M CB 0.196 32.777 32.600 -0.031 0.000 1.669 253 M HN 0.093 nan 8.290 nan 0.000 0.469 254 F N 3.626 123.539 119.950 -0.062 0.000 2.608 254 F HA 0.265 4.791 4.527 -0.000 0.000 0.380 254 F C 0.589 176.320 175.800 -0.115 0.000 1.083 254 F CA -0.101 57.844 58.000 -0.092 0.000 1.266 254 F CB -0.018 38.945 39.000 -0.063 0.000 1.076 254 F HN 0.369 nan 8.300 nan 0.000 0.574 255 V N 0.204 120.085 119.914 -0.055 0.000 3.226 255 V HA 0.576 4.696 4.120 -0.000 0.000 0.304 255 V C -1.295 174.624 176.094 -0.292 0.000 1.336 255 V CA -1.032 61.210 62.300 -0.097 0.000 1.066 255 V CB 2.587 34.336 31.823 -0.123 0.000 1.087 255 V HN 0.668 nan 8.190 nan 0.000 0.451 256 H N 0.660 119.729 119.070 -0.002 0.000 2.744 256 H HA 0.765 5.321 4.556 -0.000 0.000 0.339 256 H C -0.066 175.272 175.328 0.017 0.000 1.004 256 H CA 0.228 56.288 56.048 0.020 0.000 1.257 256 H CB 2.009 31.789 29.762 0.031 0.000 1.552 256 H HN 1.198 nan 8.280 nan 0.000 0.522 257 A N 3.385 126.283 122.820 0.130 0.000 2.340 257 A HA 0.369 4.689 4.320 -0.000 0.000 0.268 257 A C -0.126 177.553 177.584 0.158 0.000 1.100 257 A CA -0.505 51.626 52.037 0.156 0.000 0.803 257 A CB 0.584 19.687 19.000 0.173 0.000 1.043 257 A HN 0.734 nan 8.150 nan 0.000 0.488 258 Q N 1.229 121.124 119.800 0.158 0.000 2.325 258 Q HA 0.577 4.916 4.340 -0.000 0.000 0.270 258 Q C -1.381 174.688 176.000 0.116 0.000 1.020 258 Q CA -0.160 55.718 55.803 0.125 0.000 0.785 258 Q CB 2.236 31.040 28.738 0.109 0.000 1.259 258 Q HN 0.674 nan 8.270 nan 0.000 0.452 259 L N 2.215 123.497 121.223 0.100 0.000 2.309 259 L HA 0.390 4.730 4.340 -0.000 0.000 0.282 259 L C -0.444 176.470 176.870 0.074 0.000 1.036 259 L CA -0.883 54.012 54.840 0.091 0.000 0.806 259 L CB 1.669 43.790 42.059 0.103 0.000 1.220 259 L HN 0.473 nan 8.230 nan 0.000 0.429 260 Q N 1.861 121.701 119.800 0.067 0.000 2.340 260 Q HA 0.224 4.564 4.340 -0.000 0.000 0.259 260 Q C -0.367 175.663 176.000 0.051 0.000 0.964 260 Q CA 0.132 55.967 55.803 0.054 0.000 0.900 260 Q CB 1.404 30.171 28.738 0.049 0.000 1.228 260 Q HN 0.421 nan 8.270 nan 0.000 0.449 261 E N 1.534 121.760 120.200 0.044 0.000 2.558 261 E HA 0.368 4.718 4.350 -0.000 0.000 0.205 261 E C -0.001 176.616 176.600 0.029 0.000 1.006 261 E CA 0.041 56.464 56.400 0.039 0.000 0.961 261 E CB 0.623 30.346 29.700 0.038 0.000 1.044 261 E HN 0.894 nan 8.360 nan 0.000 0.465 262 G N 0.647 109.463 108.800 0.027 0.000 2.756 262 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.678 262 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.678 262 G C -0.267 174.644 174.900 0.019 0.000 1.349 262 G CA -0.520 44.593 45.100 0.022 0.000 0.847 262 G HN 0.392 nan 8.290 nan 0.000 0.548 263 V N -2.255 117.668 119.914 0.015 0.000 2.398 263 V HA 0.853 4.973 4.120 -0.000 0.000 0.286 263 V C 0.208 176.308 176.094 0.011 0.000 1.026 263 V CA -0.748 61.560 62.300 0.013 0.000 0.868 263 V CB 1.486 33.316 31.823 0.012 0.000 0.982 263 V HN 0.955 nan 8.190 nan 0.000 0.443 264 K N 3.134 123.540 120.400 0.010 0.000 2.244 264 K HA 0.474 4.793 4.320 -0.000 0.000 0.260 264 K C 0.715 177.319 176.600 0.007 0.000 0.951 264 K CA -0.717 55.575 56.287 0.008 0.000 0.826 264 K CB 1.827 34.331 32.500 0.008 0.000 1.108 264 K HN 0.760 nan 8.250 nan 0.000 0.433 265 Q N 2.029 121.832 119.800 0.006 0.000 2.123 265 Q HA -0.087 4.253 4.340 -0.000 0.000 0.196 265 Q C 1.321 177.324 176.000 0.005 0.000 0.958 265 Q CA 0.940 56.746 55.803 0.005 0.000 0.841 265 Q CB 0.013 28.754 28.738 0.005 0.000 0.915 265 Q HN 0.514 nan 8.270 nan 0.000 0.455 266 K N 1.448 121.851 120.400 0.004 0.000 2.097 266 K HA 0.015 4.335 4.320 -0.000 0.000 0.205 266 K C 0.401 177.003 176.600 0.004 0.000 1.050 266 K CA 0.584 56.873 56.287 0.004 0.000 0.938 266 K CB -0.301 32.201 32.500 0.003 0.000 0.718 266 K HN 0.150 nan 8.250 nan 0.000 0.442 267 A N 1.465 124.287 122.820 0.005 0.000 2.592 267 A HA -0.121 4.199 4.320 -0.000 0.000 0.234 267 A C 0.042 177.629 177.584 0.004 0.000 1.049 267 A CA 0.904 52.944 52.037 0.005 0.000 0.874 267 A CB -0.395 18.609 19.000 0.006 0.000 0.896 267 A HN 0.382 nan 8.150 nan 0.000 0.466 268 I N 1.891 122.463 120.570 0.004 0.000 2.569 268 I HA 0.334 4.504 4.170 -0.000 0.000 0.290 268 I C 0.070 176.189 176.117 0.004 0.000 1.088 268 I CA -0.559 60.743 61.300 0.004 0.000 1.047 268 I CB 1.764 39.766 38.000 0.003 0.000 1.237 268 I HN 0.823 nan 8.210 nan 0.000 0.421 269 L N 6.206 127.431 121.223 0.004 0.000 2.476 269 L HA 0.710 5.050 4.340 -0.000 0.000 0.264 269 L C -0.086 176.786 176.870 0.003 0.000 1.224 269 L CA 0.232 55.075 54.840 0.004 0.000 0.821 269 L CB 0.936 42.998 42.059 0.003 0.000 1.101 269 L HN 0.825 nan 8.230 nan 0.000 0.488 270 A N 2.976 125.798 122.820 0.003 0.000 2.495 270 A HA 0.491 4.811 4.320 -0.000 0.000 0.297 270 A C -2.395 175.191 177.584 0.003 0.000 1.036 270 A CA -0.662 51.377 52.037 0.003 0.000 0.982 270 A CB 0.517 19.519 19.000 0.003 0.000 1.476 270 A HN 0.594 nan 8.150 nan 0.000 0.393 271 P HA 0.073 nan 4.420 nan 0.000 0.251 271 P C 1.177 178.478 177.300 0.003 0.000 1.223 271 P CA 0.475 63.577 63.100 0.003 0.000 0.796 271 P CB 0.563 32.264 31.700 0.003 0.000 1.068 272 Q N 0.158 119.960 119.800 0.003 0.000 1.896 272 Q HA -0.028 4.312 4.340 -0.000 0.000 0.205 272 Q C 0.034 176.036 176.000 0.003 0.000 0.978 272 Q CA 0.888 56.693 55.803 0.002 0.000 0.850 272 Q CB -0.208 28.531 28.738 0.002 0.000 0.908 272 Q HN 0.233 nan 8.270 nan 0.000 0.431 273 Q N -1.964 117.838 119.800 0.003 0.000 3.246 273 Q HA -0.161 4.179 4.340 -0.000 0.000 0.025 273 Q C -0.529 175.472 176.000 0.002 0.000 1.717 273 Q CA 0.322 56.127 55.803 0.003 0.000 0.236 273 Q CB -0.921 27.819 28.738 0.003 0.000 0.610 273 Q HN 0.535 nan 8.270 nan 0.000 0.322 274 G N 0.000 108.801 108.800 0.002 0.000 5.446 274 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 274 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 274 G CA 0.000 45.101 45.100 0.002 0.000 0.502 274 G HN 0.000 nan 8.290 nan 0.000 0.925