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 3iwp_1_A DATA FIRST_RESID 24 DATA SEQUENCE NGFLMEVcVD SVESAVNAER GGADRIELcS GLSEGGTTPS MGVLQVVKQS DATA SEQUENCE VQIPVFVMIR PRGGDFLYSD REIEVMKADI RLAKLYGADG LVFGALTEDG DATA SEQUENCE HIDKELCMSL MAICRPLPVT FHRAFDMVHD PMAALETLLT LGFERVLTSG DATA SEQUENCE CDSSALEGLP LIKRLIEQAK GRIVVMPGGG ITDRNLQRIL EGSGATEFHC DATA SEQUENCE SARSTRDSGM KFRNSSVAMG ASLSCSEYSL KVTDVTKVRT LNAIAKNIL 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 24 N HA 0.000 nan 4.740 nan 0.000 0.220 24 N C 0.000 175.471 175.510 -0.065 0.000 1.280 24 N CA 0.000 53.032 53.050 -0.030 0.000 0.885 24 N CB 0.000 38.478 38.487 -0.015 0.000 1.341 25 G N 1.110 109.842 108.800 -0.113 0.000 2.743 25 G HA2 -0.017 3.955 3.960 0.020 0.000 0.192 25 G HA3 -0.017 3.955 3.960 0.020 0.000 0.192 25 G C -0.438 174.384 174.900 -0.129 0.000 1.077 25 G CA -0.518 44.449 45.100 -0.223 0.000 0.956 25 G HN 0.289 nan 8.290 nan 0.000 0.556 26 F N -1.721 118.278 119.950 0.081 0.000 2.194 26 F HA -0.216 4.322 4.527 0.020 0.000 0.197 26 F C 0.964 176.827 175.800 0.105 0.000 1.020 26 F CA 0.291 58.386 58.000 0.159 0.000 0.842 26 F CB -0.241 38.877 39.000 0.196 0.000 0.970 26 F HN 0.525 nan 8.300 nan 0.000 0.788 27 L N 5.266 126.606 121.223 0.196 0.000 2.276 27 L HA 0.544 4.896 4.340 0.020 0.000 0.286 27 L C 0.045 176.772 176.870 -0.239 0.000 1.061 27 L CA -0.520 54.318 54.840 -0.004 0.000 0.807 27 L CB 1.123 43.161 42.059 -0.034 0.000 1.177 27 L HN 0.574 nan 8.230 nan 0.000 0.429 28 M N 6.043 125.421 119.600 -0.370 0.000 2.149 28 M HA 0.343 4.835 4.480 0.020 0.000 0.342 28 M C -0.787 175.213 176.300 -0.500 0.000 1.068 28 M CA -0.478 54.359 55.300 -0.772 0.000 0.991 28 M CB 1.116 33.330 32.600 -0.644 0.000 1.596 28 M HN 0.666 nan 8.290 nan 0.000 0.439 29 E N 4.511 124.397 120.200 -0.524 0.000 2.171 29 E HA 0.602 4.964 4.350 0.020 0.000 0.271 29 E C -1.807 174.512 176.600 -0.469 0.000 0.916 29 E CA -0.956 55.210 56.400 -0.390 0.000 0.774 29 E CB 1.909 31.428 29.700 -0.301 0.000 1.128 29 E HN 0.484 nan 8.360 nan 0.000 0.403 30 V N 3.391 123.088 119.914 -0.362 0.000 2.495 30 V HA 0.276 4.408 4.120 0.020 0.000 0.298 30 V C -0.026 175.912 176.094 -0.260 0.000 1.031 30 V CA -1.091 61.008 62.300 -0.336 0.000 0.871 30 V CB 1.300 33.014 31.823 -0.182 0.000 0.988 30 V HN 1.032 nan 8.190 nan 0.000 0.432 31 c N 6.155 124.607 118.600 -0.246 0.000 2.401 31 c HA 0.890 5.472 4.570 0.020 0.000 0.365 31 c C -0.171 173.913 174.090 -0.010 0.000 1.250 31 c CA -0.011 56.296 56.329 -0.038 0.000 2.131 31 c CB 0.448 43.038 42.510 0.134 0.000 2.445 31 c HN 0.737 nan 8.230 nan 0.000 0.550 32 V N 5.435 125.357 119.914 0.015 0.000 3.007 32 V HA 0.419 4.551 4.120 0.020 0.000 0.311 32 V C 0.077 176.186 176.094 0.026 0.000 1.120 32 V CA -0.181 62.126 62.300 0.012 0.000 0.980 32 V CB 2.187 34.010 31.823 -0.000 0.000 1.033 32 V HN 0.965 nan 8.190 nan 0.000 0.429 33 D N 0.704 121.117 120.400 0.020 0.000 2.277 33 D HA 0.116 4.769 4.640 0.020 0.000 0.209 33 D C 0.753 177.063 176.300 0.016 0.000 0.970 33 D CA 1.149 55.161 54.000 0.020 0.000 0.874 33 D CB 1.004 41.814 40.800 0.016 0.000 0.982 33 D HN 0.692 nan 8.370 nan 0.000 0.504 34 S N -1.640 114.067 115.700 0.012 0.000 2.776 34 S HA 0.336 4.818 4.470 0.020 0.000 0.292 34 S C 0.861 175.466 174.600 0.008 0.000 1.187 34 S CA -0.645 57.561 58.200 0.009 0.000 0.834 34 S CB 1.561 64.765 63.200 0.007 0.000 1.199 34 S HN -0.194 nan 8.310 nan 0.000 0.514 35 V N 1.191 121.109 119.914 0.005 0.000 2.346 35 V HA -0.024 4.108 4.120 0.020 0.000 0.244 35 V C 2.737 178.833 176.094 0.004 0.000 1.037 35 V CA 2.067 64.370 62.300 0.005 0.000 1.029 35 V CB -1.112 30.713 31.823 0.004 0.000 0.663 35 V HN 1.012 nan 8.190 nan 0.000 0.454 36 E N 0.631 120.833 120.200 0.004 0.000 2.070 36 E HA -0.250 4.112 4.350 0.020 0.000 0.197 36 E C 2.301 178.902 176.600 0.002 0.000 1.004 36 E CA 1.947 58.349 56.400 0.004 0.000 0.805 36 E CB -0.134 29.569 29.700 0.005 0.000 0.744 36 E HN 0.563 nan 8.360 nan 0.000 0.451 37 S N 0.158 115.859 115.700 0.002 0.000 2.382 37 S HA -0.136 4.346 4.470 0.020 0.000 0.228 37 S C 1.973 176.570 174.600 -0.006 0.000 1.027 37 S CA 0.930 59.129 58.200 -0.001 0.000 0.991 37 S CB -0.212 62.988 63.200 0.001 0.000 0.823 37 S HN 0.498 nan 8.310 nan 0.000 0.469 38 A N 0.898 123.717 122.820 -0.002 0.000 1.930 38 A HA -0.020 4.312 4.320 0.020 0.000 0.217 38 A C 2.309 179.890 177.584 -0.006 0.000 1.175 38 A CA 1.326 53.361 52.037 -0.004 0.000 0.627 38 A CB -0.708 18.295 19.000 0.004 0.000 0.815 38 A HN 0.350 nan 8.150 nan 0.000 0.443 39 V N 0.720 120.632 119.914 -0.002 0.000 2.283 39 V HA -0.219 3.913 4.120 0.020 0.000 0.243 39 V C 2.282 178.373 176.094 -0.005 0.000 1.039 39 V CA 2.027 64.326 62.300 -0.002 0.000 1.016 39 V CB -1.013 30.811 31.823 0.001 0.000 0.650 39 V HN 0.529 nan 8.190 nan 0.000 0.449 40 N N 1.039 119.736 118.700 -0.005 0.000 2.060 40 N HA -0.212 4.540 4.740 0.020 0.000 0.195 40 N C 1.850 177.353 175.510 -0.012 0.000 1.028 40 N CA 1.962 55.009 53.050 -0.006 0.000 0.861 40 N CB -0.749 37.736 38.487 -0.004 0.000 1.029 40 N HN 0.496 nan 8.380 nan 0.000 0.428 41 A N 0.819 123.628 122.820 -0.019 0.000 1.908 41 A HA -0.207 4.125 4.320 0.020 0.000 0.218 41 A C 2.189 179.754 177.584 -0.031 0.000 1.181 41 A CA 1.821 53.839 52.037 -0.032 0.000 0.627 41 A CB -0.691 18.281 19.000 -0.047 0.000 0.818 41 A HN 0.477 nan 8.150 nan 0.000 0.445 42 E N -0.445 119.740 120.200 -0.024 0.000 2.038 42 E HA -0.258 4.105 4.350 0.020 0.000 0.195 42 E C 2.292 178.883 176.600 -0.014 0.000 1.000 42 E CA 1.374 57.762 56.400 -0.020 0.000 0.803 42 E CB -0.190 29.503 29.700 -0.012 0.000 0.750 42 E HN 0.568 nan 8.360 nan 0.000 0.448 43 R N -0.487 120.008 120.500 -0.009 0.000 2.159 43 R HA -0.100 4.253 4.340 0.020 0.000 0.237 43 R C 2.076 178.374 176.300 -0.003 0.000 1.131 43 R CA 1.407 57.505 56.100 -0.004 0.000 0.982 43 R CB -0.312 29.986 30.300 -0.002 0.000 0.868 43 R HN 0.254 nan 8.270 nan 0.000 0.453 44 G N -1.573 107.223 108.800 -0.007 0.000 2.712 44 G HA2 0.135 4.107 3.960 0.020 0.000 0.212 44 G HA3 0.135 4.107 3.960 0.020 0.000 0.212 44 G C 0.786 175.686 174.900 -0.000 0.000 1.142 44 G CA 0.427 45.526 45.100 -0.002 0.000 0.789 44 G HN 0.534 nan 8.290 nan 0.000 0.535 45 G N -1.403 107.392 108.800 -0.008 0.000 2.154 45 G HA2 0.200 4.172 3.960 0.020 0.000 0.186 45 G HA3 0.200 4.172 3.960 0.020 0.000 0.186 45 G C 0.421 175.306 174.900 -0.025 0.000 1.000 45 G CA 0.064 45.161 45.100 -0.006 0.000 0.664 45 G HN 1.202 nan 8.290 nan 0.000 0.513 46 A N 0.237 123.029 122.820 -0.046 0.000 2.498 46 A HA 0.520 4.853 4.320 0.020 0.000 0.239 46 A C 1.116 178.648 177.584 -0.087 0.000 1.068 46 A CA 0.863 52.847 52.037 -0.089 0.000 0.766 46 A CB 0.296 19.236 19.000 -0.101 0.000 1.003 46 A HN 0.234 nan 8.150 nan 0.000 0.497 47 D N 0.215 120.543 120.400 -0.120 0.000 2.346 47 D HA 0.080 4.732 4.640 0.020 0.000 0.206 47 D C 0.739 176.963 176.300 -0.126 0.000 1.001 47 D CA 0.881 54.818 54.000 -0.106 0.000 0.871 47 D CB 0.340 41.074 40.800 -0.109 0.000 0.943 47 D HN 0.618 nan 8.370 nan 0.000 0.518 48 R N 0.537 120.937 120.500 -0.167 0.000 2.634 48 R HA 0.384 4.736 4.340 0.020 0.000 0.263 48 R C -1.800 174.386 176.300 -0.189 0.000 1.060 48 R CA -0.577 55.400 56.100 -0.205 0.000 0.898 48 R CB 1.379 31.473 30.300 -0.343 0.000 1.253 48 R HN -0.047 nan 8.270 nan 0.000 0.461 49 I N -0.949 119.540 120.570 -0.136 0.000 2.608 49 I HA 0.570 4.752 4.170 0.020 0.000 0.295 49 I C -0.915 175.189 176.117 -0.021 0.000 1.049 49 I CA -0.811 60.437 61.300 -0.088 0.000 1.063 49 I CB 2.187 40.164 38.000 -0.039 0.000 1.248 49 I HN 0.638 nan 8.210 nan 0.000 0.424 50 E N 5.881 126.086 120.200 0.009 0.000 2.156 50 E HA 0.409 4.771 4.350 0.020 0.000 0.279 50 E C -1.613 175.050 176.600 0.105 0.000 0.965 50 E CA -0.820 55.654 56.400 0.123 0.000 0.789 50 E CB 2.003 31.808 29.700 0.175 0.000 1.098 50 E HN 0.712 nan 8.360 nan 0.000 0.397 51 L N 5.266 126.564 121.223 0.126 0.000 2.276 51 L HA 0.360 4.712 4.340 0.020 0.000 0.286 51 L C -1.014 175.914 176.870 0.097 0.000 1.061 51 L CA -0.493 54.403 54.840 0.093 0.000 0.807 51 L CB 0.637 42.749 42.059 0.089 0.000 1.177 51 L HN 0.765 nan 8.230 nan 0.000 0.429 52 c N 2.528 121.174 118.600 0.077 0.000 2.563 52 c HA 0.538 5.120 4.570 0.020 0.000 0.314 52 c C 0.510 174.632 174.090 0.055 0.000 1.199 52 c CA -0.675 55.700 56.329 0.076 0.000 1.564 52 c CB 1.674 44.234 42.510 0.082 0.000 2.173 52 c HN 0.817 nan 8.230 nan 0.000 0.485 53 S N 0.374 116.105 115.700 0.052 0.000 2.713 53 S HA 0.652 5.134 4.470 0.020 0.000 0.283 53 S C 0.747 175.369 174.600 0.038 0.000 1.161 53 S CA 0.817 59.039 58.200 0.037 0.000 0.999 53 S CB 0.827 64.046 63.200 0.032 0.000 1.039 53 S HN 2.098 nan 8.310 nan 0.000 0.548 54 G N 1.861 110.678 108.800 0.027 0.000 2.386 54 G HA2 -0.195 3.777 3.960 0.020 0.000 0.295 54 G HA3 -0.195 3.777 3.960 0.020 0.000 0.295 54 G C 0.505 175.421 174.900 0.028 0.000 0.979 54 G CA 0.639 45.753 45.100 0.024 0.000 1.193 54 G HN 0.677 nan 8.290 nan 0.000 0.508 55 L N 0.522 121.763 121.223 0.030 0.000 2.141 55 L HA -0.109 4.243 4.340 0.020 0.000 0.209 55 L C 3.001 179.888 176.870 0.028 0.000 1.094 55 L CA 1.863 56.724 54.840 0.035 0.000 0.763 55 L CB -0.366 41.715 42.059 0.038 0.000 0.908 55 L HN 0.675 nan 8.230 nan 0.000 0.437 56 S N -0.898 114.814 115.700 0.020 0.000 2.547 56 S HA -0.137 4.345 4.470 0.020 0.000 0.235 56 S C 1.195 175.802 174.600 0.011 0.000 0.980 56 S CA 0.806 59.015 58.200 0.015 0.000 0.941 56 S CB -0.257 62.949 63.200 0.010 0.000 0.763 56 S HN 0.558 nan 8.310 nan 0.000 0.532 57 E N 0.220 120.427 120.200 0.012 0.000 2.603 57 E HA 0.385 4.747 4.350 0.020 0.000 0.211 57 E C 0.852 177.456 176.600 0.007 0.000 0.995 57 E CA 0.025 56.428 56.400 0.005 0.000 0.990 57 E CB 0.507 30.207 29.700 -0.000 0.000 1.036 57 E HN 0.562 nan 8.360 nan 0.000 0.475 58 G N 1.058 109.868 108.800 0.016 0.000 2.132 58 G HA2 -0.158 3.814 3.960 0.020 0.000 0.234 58 G HA3 -0.158 3.814 3.960 0.020 0.000 0.234 58 G C 0.498 175.406 174.900 0.014 0.000 0.989 58 G CA -0.047 45.061 45.100 0.014 0.000 0.676 58 G HN 0.787 nan 8.290 nan 0.000 0.522 59 G N -1.898 106.922 108.800 0.033 0.000 3.434 59 G HA2 0.426 4.398 3.960 0.020 0.000 0.686 59 G HA3 0.426 4.398 3.960 0.020 0.000 0.686 59 G C -0.443 174.496 174.900 0.065 0.000 1.099 59 G CA 0.257 45.388 45.100 0.052 0.000 0.931 59 G HN 1.301 nan 8.290 nan 0.000 0.520 60 T N 0.910 115.504 114.554 0.065 0.000 2.930 60 T HA 0.756 5.118 4.350 0.020 0.000 0.290 60 T C 0.706 175.449 174.700 0.072 0.000 1.052 60 T CA 0.334 62.475 62.100 0.068 0.000 1.017 60 T CB 1.772 70.667 68.868 0.045 0.000 1.137 60 T HN 1.202 nan 8.240 nan 0.000 0.511 61 T N 4.149 118.743 114.554 0.067 0.000 2.853 61 T HA 0.302 4.664 4.350 0.020 0.000 0.298 61 T C -2.257 172.471 174.700 0.046 0.000 0.978 61 T CA -1.204 60.933 62.100 0.062 0.000 1.152 61 T CB 0.199 69.095 68.868 0.047 0.000 0.914 61 T HN 0.241 nan 8.240 nan 0.000 0.539 62 P HA 0.251 nan 4.420 nan 0.000 0.278 62 P C -0.301 177.012 177.300 0.020 0.000 1.258 62 P CA -0.611 62.510 63.100 0.034 0.000 0.811 62 P CB 0.659 32.384 31.700 0.042 0.000 1.063 63 S N 0.575 116.278 115.700 0.005 0.000 2.584 63 S HA 0.071 4.553 4.470 0.020 0.000 0.270 63 S C 1.240 175.824 174.600 -0.025 0.000 1.346 63 S CA -0.294 57.899 58.200 -0.012 0.000 1.018 63 S CB 0.074 63.261 63.200 -0.023 0.000 0.899 63 S HN 0.343 nan 8.310 nan 0.000 0.542 64 M N 2.280 121.846 119.600 -0.056 0.000 2.492 64 M HA 0.223 4.715 4.480 0.020 0.000 0.262 64 M C 1.904 178.089 176.300 -0.191 0.000 1.090 64 M CA 1.275 56.508 55.300 -0.112 0.000 1.110 64 M CB -0.970 31.541 32.600 -0.148 0.000 1.407 64 M HN 0.957 nan 8.290 nan 0.000 0.470 65 G N -1.111 107.601 108.800 -0.146 0.000 2.448 65 G HA2 -0.064 3.908 3.960 0.020 0.000 0.218 65 G HA3 -0.064 3.908 3.960 0.020 0.000 0.218 65 G C 1.298 176.152 174.900 -0.076 0.000 1.135 65 G CA 1.001 46.023 45.100 -0.130 0.000 0.784 65 G HN 0.413 nan 8.290 nan 0.000 0.543 66 V N 0.587 120.473 119.914 -0.046 0.000 2.358 66 V HA -0.056 4.076 4.120 0.020 0.000 0.246 66 V C 2.629 178.717 176.094 -0.011 0.000 1.047 66 V CA 1.059 63.348 62.300 -0.019 0.000 1.035 66 V CB -0.817 31.005 31.823 -0.001 0.000 0.658 66 V HN 0.306 nan 8.190 nan 0.000 0.452 67 L N -0.286 120.932 121.223 -0.009 0.000 2.012 67 L HA -0.279 4.073 4.340 0.020 0.000 0.210 67 L C 2.923 179.802 176.870 0.015 0.000 1.073 67 L CA 2.097 56.950 54.840 0.020 0.000 0.748 67 L CB -0.343 41.743 42.059 0.045 0.000 0.891 67 L HN 0.431 nan 8.230 nan 0.000 0.431 68 Q N -1.007 118.776 119.800 -0.029 0.000 2.030 68 Q HA -0.235 4.117 4.340 0.020 0.000 0.204 68 Q C 2.110 178.108 176.000 -0.004 0.000 0.986 68 Q CA 2.219 58.009 55.803 -0.021 0.000 0.843 68 Q CB -0.209 28.473 28.738 -0.094 0.000 0.904 68 Q HN 0.456 nan 8.270 nan 0.000 0.420 69 V N 0.071 119.975 119.914 -0.016 0.000 2.358 69 V HA -0.198 3.934 4.120 0.020 0.000 0.246 69 V C 2.281 178.379 176.094 0.006 0.000 1.047 69 V CA 1.249 63.546 62.300 -0.005 0.000 1.035 69 V CB -0.516 31.300 31.823 -0.010 0.000 0.658 69 V HN 0.171 nan 8.190 nan 0.000 0.452 70 V N -0.085 119.835 119.914 0.010 0.000 2.332 70 V HA -0.282 3.850 4.120 0.020 0.000 0.248 70 V C 2.493 178.602 176.094 0.025 0.000 1.055 70 V CA 2.228 64.539 62.300 0.018 0.000 1.038 70 V CB -0.640 31.198 31.823 0.024 0.000 0.651 70 V HN 0.459 nan 8.190 nan 0.000 0.450 71 K N -0.035 120.384 120.400 0.032 0.000 2.283 71 K HA -0.134 4.198 4.320 0.020 0.000 0.202 71 K C 1.975 178.594 176.600 0.032 0.000 1.048 71 K CA 1.136 57.447 56.287 0.040 0.000 0.948 71 K CB -0.131 32.403 32.500 0.055 0.000 0.742 71 K HN 0.586 nan 8.250 nan 0.000 0.458 72 Q N -1.391 118.423 119.800 0.024 0.000 2.360 72 Q HA 0.165 4.517 4.340 0.020 0.000 0.202 72 Q C 0.688 176.697 176.000 0.015 0.000 0.915 72 Q CA 0.321 56.136 55.803 0.020 0.000 0.943 72 Q CB 0.871 29.619 28.738 0.016 0.000 1.064 72 Q HN 0.059 nan 8.270 nan 0.000 0.511 73 S N -0.677 115.032 115.700 0.015 0.000 2.578 73 S HA 0.216 4.698 4.470 0.020 0.000 0.228 73 S C -0.110 174.497 174.600 0.011 0.000 1.022 73 S CA -0.212 57.995 58.200 0.011 0.000 0.967 73 S CB 1.256 64.461 63.200 0.009 0.000 0.914 73 S HN 0.052 nan 8.310 nan 0.000 0.515 74 V N 1.220 121.142 119.914 0.015 0.000 2.971 74 V HA 0.344 4.476 4.120 0.020 0.000 0.309 74 V C -0.685 175.419 176.094 0.016 0.000 1.130 74 V CA -0.527 61.781 62.300 0.013 0.000 0.964 74 V CB 2.392 34.222 31.823 0.012 0.000 1.029 74 V HN 0.149 nan 8.190 nan 0.000 0.427 75 Q N 3.026 122.833 119.800 0.012 0.000 2.384 75 Q HA 0.311 4.663 4.340 0.020 0.000 0.207 75 Q C 0.529 176.538 176.000 0.016 0.000 0.904 75 Q CA 0.199 56.011 55.803 0.015 0.000 0.933 75 Q CB 0.576 29.320 28.738 0.011 0.000 1.077 75 Q HN 0.808 nan 8.270 nan 0.000 0.522 76 I N -1.359 119.217 120.570 0.009 0.000 2.764 76 I HA 0.361 4.543 4.170 0.020 0.000 0.294 76 I C -2.359 173.771 176.117 0.022 0.000 1.045 76 I CA -2.699 58.602 61.300 0.002 0.000 1.340 76 I CB 0.120 38.106 38.000 -0.023 0.000 1.436 76 I HN -0.265 nan 8.210 nan 0.000 0.567 77 P HA 0.081 nan 4.420 nan 0.000 0.267 77 P C -0.892 176.473 177.300 0.108 0.000 1.200 77 P CA -0.073 63.084 63.100 0.097 0.000 0.772 77 P CB 0.594 32.362 31.700 0.114 0.000 0.855 78 V N 4.514 124.550 119.914 0.204 0.000 2.349 78 V HA 0.340 4.472 4.120 0.020 0.000 0.284 78 V C -0.146 176.177 176.094 0.381 0.000 1.014 78 V CA -0.304 62.120 62.300 0.206 0.000 0.826 78 V CB 0.125 32.024 31.823 0.125 0.000 1.009 78 V HN 0.451 nan 8.190 nan 0.000 0.431 79 F N 3.126 123.097 119.950 0.037 0.000 2.378 79 F HA 0.678 5.213 4.527 0.014 0.000 0.325 79 F C 0.178 176.016 175.800 0.064 0.000 1.097 79 F CA -0.993 57.039 58.000 0.052 0.000 1.079 79 F CB 2.036 41.070 39.000 0.057 0.000 1.240 79 F HN 0.156 nan 8.300 nan 0.000 0.519 80 V N 3.874 123.912 119.914 0.207 0.000 2.577 80 V HA 0.205 4.337 4.120 0.020 0.000 0.303 80 V C -0.105 176.081 176.094 0.152 0.000 1.042 80 V CA -0.948 61.440 62.300 0.147 0.000 0.872 80 V CB 1.826 33.705 31.823 0.093 0.000 0.998 80 V HN 0.623 nan 8.190 nan 0.000 0.423 81 M N 4.835 124.529 119.600 0.157 0.000 2.219 81 M HA 0.349 4.841 4.480 0.020 0.000 0.353 81 M C -0.879 175.512 176.300 0.152 0.000 1.304 81 M CA -0.025 55.381 55.300 0.176 0.000 1.115 81 M CB 0.659 33.357 32.600 0.163 0.000 1.664 81 M HN 0.409 nan 8.290 nan 0.000 0.459 82 I N 5.044 125.726 120.570 0.188 0.000 2.428 82 I HA 0.367 4.549 4.170 0.020 0.000 0.279 82 I C -0.087 176.129 176.117 0.165 0.000 1.040 82 I CA 0.045 61.424 61.300 0.131 0.000 1.171 82 I CB 0.541 38.602 38.000 0.101 0.000 1.312 82 I HN 0.528 nan 8.210 nan 0.000 0.470 83 R N 7.647 128.225 120.500 0.130 0.000 2.549 83 R HA 0.426 4.778 4.340 0.020 0.000 0.291 83 R C -2.332 174.009 176.300 0.068 0.000 1.164 83 R CA -1.111 55.086 56.100 0.162 0.000 0.973 83 R CB 2.247 32.719 30.300 0.287 0.000 1.210 83 R HN 0.111 nan 8.270 nan 0.000 0.422 84 P HA -0.024 nan 4.420 nan 0.000 0.236 84 P C -0.869 176.454 177.300 0.039 0.000 1.177 84 P CA 0.556 63.648 63.100 -0.013 0.000 0.773 84 P CB 0.320 31.969 31.700 -0.084 0.000 0.878 85 R N -3.257 117.292 120.500 0.081 0.000 2.774 85 R HA 0.609 4.961 4.340 0.020 0.000 0.279 85 R C 0.054 176.372 176.300 0.031 0.000 1.022 85 R CA -0.928 55.204 56.100 0.053 0.000 0.855 85 R CB -0.292 30.037 30.300 0.048 0.000 1.279 85 R HN -0.171 nan 8.270 nan 0.000 0.485 86 G N -0.414 108.378 108.800 -0.013 0.000 2.631 86 G HA2 0.461 4.433 3.960 0.020 0.000 0.271 86 G HA3 0.461 4.433 3.960 0.020 0.000 0.271 86 G C 0.498 175.313 174.900 -0.141 0.000 1.302 86 G CA 0.067 45.128 45.100 -0.066 0.000 1.002 86 G HN 1.175 nan 8.290 nan 0.000 0.519 87 G N -0.388 108.292 108.800 -0.200 0.000 2.568 87 G HA2 0.075 4.047 3.960 0.020 0.000 0.222 87 G HA3 0.075 4.047 3.960 0.020 0.000 0.222 87 G C 0.044 174.635 174.900 -0.514 0.000 1.321 87 G CA 0.708 45.659 45.100 -0.249 0.000 0.893 87 G HN 1.419 nan 8.290 nan 0.000 0.569 88 D N -0.683 119.447 120.400 -0.449 0.000 2.372 88 D HA 0.469 5.121 4.640 0.020 0.000 0.243 88 D C 0.537 176.258 176.300 -0.965 0.000 1.297 88 D CA 0.003 53.652 54.000 -0.585 0.000 0.958 88 D CB 0.043 40.692 40.800 -0.251 0.000 1.114 88 D HN 0.445 nan 8.370 nan 0.000 0.496 89 F N -1.346 118.419 119.950 -0.308 0.000 2.881 89 F HA 0.269 4.806 4.527 0.016 0.000 0.343 89 F C -0.039 175.352 175.800 -0.683 0.000 1.233 89 F CA -0.648 56.971 58.000 -0.635 0.000 1.262 89 F CB 0.268 39.177 39.000 -0.153 0.000 0.980 89 F HN 0.086 nan 8.300 nan 0.000 0.506 90 L N 2.241 123.176 121.223 -0.479 0.000 2.417 90 L HA 0.366 4.718 4.340 0.020 0.000 0.258 90 L C -1.050 175.701 176.870 -0.200 0.000 1.088 90 L CA -0.558 54.145 54.840 -0.229 0.000 0.975 90 L CB -0.011 41.987 42.059 -0.102 0.000 1.341 90 L HN 0.115 nan 8.230 nan 0.000 0.431 91 Y N 1.048 121.399 120.300 0.086 0.000 2.316 91 Y HA 0.175 4.736 4.550 0.018 0.000 0.331 91 Y C 1.215 177.141 175.900 0.044 0.000 1.083 91 Y CA -0.540 57.596 58.100 0.060 0.000 1.206 91 Y CB 1.224 39.729 38.460 0.074 0.000 1.195 91 Y HN 0.529 nan 8.280 nan 0.000 0.497 92 S N 0.747 116.568 115.700 0.203 0.000 2.641 92 S HA 0.113 4.595 4.470 0.020 0.000 0.261 92 S C 0.695 175.353 174.600 0.097 0.000 1.257 92 S CA -0.524 57.745 58.200 0.115 0.000 0.983 92 S CB 0.783 64.031 63.200 0.079 0.000 0.990 92 S HN 0.633 nan 8.310 nan 0.000 0.572 93 D N 0.601 121.037 120.400 0.060 0.000 2.097 93 D HA -0.047 4.605 4.640 0.020 0.000 0.195 93 D C 2.162 178.475 176.300 0.021 0.000 0.989 93 D CA 1.322 55.345 54.000 0.038 0.000 0.827 93 D CB -0.301 40.515 40.800 0.027 0.000 0.966 93 D HN 0.538 nan 8.370 nan 0.000 0.456 94 R N 0.540 121.053 120.500 0.021 0.000 2.115 94 R HA -0.060 4.292 4.340 0.020 0.000 0.230 94 R C 2.202 178.500 176.300 -0.002 0.000 1.111 94 R CA 0.833 56.938 56.100 0.008 0.000 0.976 94 R CB -0.014 30.292 30.300 0.011 0.000 0.870 94 R HN 0.313 nan 8.270 nan 0.000 0.445 95 E N 0.650 120.859 120.200 0.015 0.000 2.047 95 E HA -0.187 4.175 4.350 0.020 0.000 0.191 95 E C 2.039 178.579 176.600 -0.099 0.000 0.987 95 E CA 1.281 57.671 56.400 -0.017 0.000 0.799 95 E CB -0.146 29.601 29.700 0.077 0.000 0.752 95 E HN 0.376 nan 8.360 nan 0.000 0.449 96 I N 0.952 121.486 120.570 -0.060 0.000 2.315 96 I HA -0.245 3.937 4.170 0.020 0.000 0.248 96 I C 2.267 178.329 176.117 -0.092 0.000 1.117 96 I CA 1.636 62.874 61.300 -0.103 0.000 1.404 96 I CB -0.224 37.753 38.000 -0.039 0.000 1.071 96 I HN 0.070 nan 8.210 nan 0.000 0.419 97 E N 0.921 121.089 120.200 -0.054 0.000 2.268 97 E HA -0.147 4.215 4.350 0.020 0.000 0.195 97 E C 1.912 178.478 176.600 -0.057 0.000 0.995 97 E CA 1.399 57.769 56.400 -0.050 0.000 0.836 97 E CB -0.474 29.209 29.700 -0.029 0.000 0.763 97 E HN 0.467 nan 8.360 nan 0.000 0.491 98 V N 1.213 121.088 119.914 -0.065 0.000 2.453 98 V HA -0.190 3.942 4.120 0.020 0.000 0.247 98 V C 2.418 178.459 176.094 -0.089 0.000 1.048 98 V CA 1.760 64.021 62.300 -0.064 0.000 1.049 98 V CB -0.396 31.393 31.823 -0.057 0.000 0.672 98 V HN 0.339 nan 8.190 nan 0.000 0.457 99 M N -0.561 118.955 119.600 -0.141 0.000 2.117 99 M HA -0.191 4.301 4.480 0.020 0.000 0.262 99 M C 2.292 178.501 176.300 -0.152 0.000 1.065 99 M CA 1.839 57.034 55.300 -0.175 0.000 1.114 99 M CB -0.479 31.953 32.600 -0.281 0.000 1.361 99 M HN 0.229 nan 8.290 nan 0.000 0.408 100 K N 0.376 120.693 120.400 -0.139 0.000 2.063 100 K HA -0.119 4.213 4.320 0.020 0.000 0.208 100 K C 2.108 178.660 176.600 -0.080 0.000 1.048 100 K CA 1.571 57.788 56.287 -0.116 0.000 0.928 100 K CB -0.301 32.141 32.500 -0.096 0.000 0.713 100 K HN 0.294 nan 8.250 nan 0.000 0.442 101 A N 1.798 124.581 122.820 -0.062 0.000 1.898 101 A HA -0.191 4.141 4.320 0.020 0.000 0.216 101 A C 1.695 179.263 177.584 -0.027 0.000 1.181 101 A CA 1.752 53.766 52.037 -0.039 0.000 0.620 101 A CB -0.362 18.622 19.000 -0.027 0.000 0.819 101 A HN 0.178 nan 8.150 nan 0.000 0.442 102 D N -0.066 120.315 120.400 -0.032 0.000 2.178 102 D HA -0.089 4.563 4.640 0.020 0.000 0.202 102 D C 1.866 178.160 176.300 -0.010 0.000 0.974 102 D CA 0.991 54.986 54.000 -0.009 0.000 0.841 102 D CB -0.231 40.563 40.800 -0.009 0.000 0.953 102 D HN 0.525 nan 8.370 nan 0.000 0.478 103 I N 0.933 121.477 120.570 -0.043 0.000 2.142 103 I HA -0.261 3.921 4.170 0.020 0.000 0.240 103 I C 2.579 178.672 176.117 -0.041 0.000 1.078 103 I CA 1.089 62.361 61.300 -0.046 0.000 1.343 103 I CB -0.115 37.830 38.000 -0.090 0.000 1.046 103 I HN -0.107 nan 8.210 nan 0.000 0.405 104 R N 0.286 120.756 120.500 -0.050 0.000 2.096 104 R HA -0.174 4.178 4.340 0.020 0.000 0.240 104 R C 2.239 178.508 176.300 -0.051 0.000 1.139 104 R CA 1.233 57.301 56.100 -0.054 0.000 0.952 104 R CB -0.440 29.828 30.300 -0.053 0.000 0.854 104 R HN 0.287 nan 8.270 nan 0.000 0.436 105 L N 0.250 121.465 121.223 -0.013 0.000 2.093 105 L HA -0.094 4.259 4.340 0.020 0.000 0.208 105 L C 2.528 179.447 176.870 0.081 0.000 1.085 105 L CA 1.719 56.580 54.840 0.036 0.000 0.755 105 L CB -1.349 40.783 42.059 0.121 0.000 0.904 105 L HN 0.236 nan 8.230 nan 0.000 0.435 106 A N -0.313 122.549 122.820 0.069 0.000 1.930 106 A HA -0.184 4.148 4.320 0.020 0.000 0.217 106 A C 2.345 179.948 177.584 0.033 0.000 1.175 106 A CA 1.186 53.275 52.037 0.085 0.000 0.627 106 A CB -0.248 18.785 19.000 0.056 0.000 0.815 106 A HN 0.318 nan 8.150 nan 0.000 0.443 107 K N -0.400 119.985 120.400 -0.025 0.000 2.002 107 K HA -0.078 4.255 4.320 0.020 0.000 0.209 107 K C 1.933 178.477 176.600 -0.093 0.000 1.048 107 K CA 1.177 57.431 56.287 -0.054 0.000 0.930 107 K CB -0.489 31.971 32.500 -0.067 0.000 0.714 107 K HN 0.404 nan 8.250 nan 0.000 0.438 108 L N 0.701 121.816 121.223 -0.180 0.000 2.129 108 L HA -0.210 4.142 4.340 0.020 0.000 0.212 108 L C 1.222 177.833 176.870 -0.431 0.000 1.087 108 L CA 1.956 56.579 54.840 -0.363 0.000 0.757 108 L CB -0.411 41.318 42.059 -0.550 0.000 0.896 108 L HN 0.277 nan 8.230 nan 0.000 0.434 109 Y N -1.178 119.120 120.300 -0.005 0.000 2.524 109 Y HA 0.299 4.862 4.550 0.022 0.000 0.266 109 Y C 1.521 177.424 175.900 0.006 0.000 1.180 109 Y CA 0.325 58.426 58.100 0.001 0.000 1.244 109 Y CB 0.367 38.829 38.460 0.003 0.000 1.125 109 Y HN 0.335 nan 8.280 nan 0.000 0.524 110 G N -0.136 108.717 108.800 0.088 0.000 2.168 110 G HA2 -0.159 3.813 3.960 0.020 0.000 0.197 110 G HA3 -0.159 3.813 3.960 0.020 0.000 0.197 110 G C 0.257 175.192 174.900 0.058 0.000 0.997 110 G CA -0.402 44.738 45.100 0.067 0.000 0.658 110 G HN 0.517 nan 8.290 nan 0.000 0.513 111 A N 0.417 123.267 122.820 0.050 0.000 2.567 111 A HA 0.455 4.787 4.320 0.020 0.000 0.240 111 A C 1.038 178.619 177.584 -0.005 0.000 1.053 111 A CA 1.054 53.109 52.037 0.030 0.000 0.755 111 A CB 0.226 19.227 19.000 0.002 0.000 0.978 111 A HN 0.276 nan 8.150 nan 0.000 0.507 112 D N 1.335 121.750 120.400 0.025 0.000 2.349 112 D HA 0.274 4.926 4.640 0.020 0.000 0.214 112 D C 0.746 176.901 176.300 -0.243 0.000 1.063 112 D CA 1.329 55.345 54.000 0.025 0.000 0.847 112 D CB 0.579 41.501 40.800 0.203 0.000 0.933 112 D HN 0.769 nan 8.370 nan 0.000 0.513 113 G N 0.041 108.479 108.800 -0.603 0.000 2.506 113 G HA2 0.536 4.508 3.960 0.020 0.000 0.292 113 G HA3 0.536 4.508 3.960 0.020 0.000 0.292 113 G C -1.860 172.586 174.900 -0.757 0.000 1.425 113 G CA -0.684 43.602 45.100 -1.358 0.000 0.788 113 G HN 0.021 nan 8.290 nan 0.000 0.490 114 L N -0.777 120.117 121.223 -0.549 0.000 2.376 114 L HA 0.841 5.193 4.340 0.020 0.000 0.258 114 L C -0.864 176.015 176.870 0.015 0.000 1.013 114 L CA -1.236 53.533 54.840 -0.118 0.000 0.822 114 L CB 2.695 44.769 42.059 0.025 0.000 1.388 114 L HN 0.437 nan 8.230 nan 0.000 0.413 115 V N 1.512 121.506 119.914 0.134 0.000 2.671 115 V HA 0.287 4.419 4.120 0.020 0.000 0.292 115 V C -0.668 175.466 176.094 0.067 0.000 1.115 115 V CA -0.550 61.777 62.300 0.045 0.000 0.918 115 V CB 1.209 33.117 31.823 0.141 0.000 1.036 115 V HN 0.797 nan 8.190 nan 0.000 0.445 116 F N 1.406 121.250 119.950 -0.178 0.000 1.981 116 F HA 0.991 5.526 4.527 0.013 0.000 0.215 116 F C 0.817 175.957 175.800 -1.100 0.000 1.260 116 F CA -0.214 57.590 58.000 -0.326 0.000 1.284 116 F CB -0.102 38.834 39.000 -0.106 0.000 1.898 116 F HN 1.061 nan 8.300 nan 0.000 0.175 117 G N 0.899 109.287 108.800 -0.687 0.000 3.067 117 G HA2 0.505 4.477 3.960 0.020 0.000 0.686 117 G HA3 0.505 4.477 3.960 0.020 0.000 0.686 117 G C -1.192 173.611 174.900 -0.162 0.000 1.119 117 G CA -0.560 43.744 45.100 -1.327 0.000 0.790 117 G HN 1.414 nan 8.290 nan 0.000 0.605 118 A N 2.072 125.024 122.820 0.221 0.000 2.527 118 A HA 1.015 5.347 4.320 0.020 0.000 0.293 118 A C -0.379 177.415 177.584 0.350 0.000 1.117 118 A CA -0.813 51.458 52.037 0.389 0.000 0.723 118 A CB 1.619 20.910 19.000 0.485 0.000 1.313 118 A HN 1.504 nan 8.150 nan 0.000 0.411 119 L N 0.182 121.553 121.223 0.247 0.000 2.376 119 L HA 0.573 4.925 4.340 0.020 0.000 0.258 119 L C -0.074 176.882 176.870 0.144 0.000 1.013 119 L CA -0.868 54.090 54.840 0.197 0.000 0.822 119 L CB 2.577 44.741 42.059 0.175 0.000 1.388 119 L HN 0.818 nan 8.230 nan 0.000 0.413 120 T N -1.550 113.087 114.554 0.138 0.000 2.847 120 T HA 0.149 4.511 4.350 0.020 0.000 0.279 120 T C 1.030 175.777 174.700 0.078 0.000 0.984 120 T CA -0.694 61.474 62.100 0.114 0.000 0.988 120 T CB 1.270 70.227 68.868 0.148 0.000 1.040 120 T HN 0.566 nan 8.240 nan 0.000 0.528 121 E N 0.585 120.819 120.200 0.058 0.000 2.160 121 E HA -0.178 4.184 4.350 0.020 0.000 0.195 121 E C 1.000 177.608 176.600 0.014 0.000 0.991 121 E CA 1.119 57.537 56.400 0.029 0.000 0.810 121 E CB -0.097 29.616 29.700 0.021 0.000 0.742 121 E HN 0.502 nan 8.360 nan 0.000 0.466 122 D N -0.701 119.720 120.400 0.036 0.000 2.371 122 D HA 0.010 4.662 4.640 0.020 0.000 0.221 122 D C 1.012 177.208 176.300 -0.172 0.000 0.986 122 D CA 0.965 54.951 54.000 -0.023 0.000 0.899 122 D CB 0.263 41.144 40.800 0.135 0.000 0.902 122 D HN 0.340 nan 8.370 nan 0.000 0.530 123 G N 0.284 109.026 108.800 -0.097 0.000 2.132 123 G HA2 -0.227 3.746 3.960 0.020 0.000 0.228 123 G HA3 -0.227 3.746 3.960 0.020 0.000 0.228 123 G C 0.042 174.811 174.900 -0.219 0.000 1.000 123 G CA -0.317 44.707 45.100 -0.127 0.000 0.693 123 G HN 0.401 nan 8.290 nan 0.000 0.515 124 H N -0.520 118.566 119.070 0.026 0.000 2.483 124 H HA 0.516 5.084 4.556 0.020 0.000 0.338 124 H C 1.064 176.411 175.328 0.031 0.000 1.152 124 H CA -0.101 55.957 56.048 0.017 0.000 1.264 124 H CB 1.636 31.409 29.762 0.018 0.000 1.510 124 H HN 0.506 nan 8.280 nan 0.000 0.530 125 I N 0.002 120.648 120.570 0.126 0.000 2.648 125 I HA -0.022 4.160 4.170 0.020 0.000 0.284 125 I C 0.504 176.717 176.117 0.159 0.000 1.153 125 I CA -0.033 61.334 61.300 0.112 0.000 1.426 125 I CB 0.328 38.265 38.000 -0.105 0.000 1.381 125 I HN 0.349 nan 8.210 nan 0.000 0.571 126 D N 6.095 126.622 120.400 0.211 0.000 2.435 126 D HA 0.078 4.730 4.640 0.020 0.000 0.230 126 D C 0.798 177.214 176.300 0.194 0.000 1.215 126 D CA 0.042 54.155 54.000 0.188 0.000 0.947 126 D CB 0.566 41.491 40.800 0.207 0.000 1.048 126 D HN 0.673 nan 8.370 nan 0.000 0.512 127 K N 2.126 122.610 120.400 0.141 0.000 2.020 127 K HA -0.220 4.112 4.320 0.020 0.000 0.212 127 K C 1.659 178.342 176.600 0.138 0.000 1.050 127 K CA 1.164 57.532 56.287 0.137 0.000 0.929 127 K CB 0.117 32.667 32.500 0.083 0.000 0.714 127 K HN 0.499 nan 8.250 nan 0.000 0.443 128 E N 1.157 121.420 120.200 0.106 0.000 2.038 128 E HA -0.214 4.148 4.350 0.020 0.000 0.195 128 E C 2.160 178.823 176.600 0.107 0.000 1.000 128 E CA 1.039 57.492 56.400 0.088 0.000 0.803 128 E CB -0.087 29.652 29.700 0.066 0.000 0.750 128 E HN 0.245 nan 8.360 nan 0.000 0.448 129 L N 0.443 121.746 121.223 0.133 0.000 2.042 129 L HA -0.233 4.119 4.340 0.020 0.000 0.210 129 L C 2.577 179.552 176.870 0.174 0.000 1.076 129 L CA 1.267 56.190 54.840 0.139 0.000 0.749 129 L CB -0.184 41.982 42.059 0.179 0.000 0.893 129 L HN 0.397 nan 8.230 nan 0.000 0.432 130 C N -0.555 118.920 119.300 0.291 0.000 2.422 130 C HA -0.184 4.288 4.460 0.020 0.000 0.279 130 C C 2.725 177.880 174.990 0.275 0.000 1.305 130 C CA 0.778 60.068 59.018 0.454 0.000 1.757 130 C CB -0.695 27.414 27.740 0.616 0.000 1.962 130 C HN 0.538 nan 8.230 nan 0.000 0.499 131 M N 0.397 120.097 119.600 0.168 0.000 2.099 131 M HA -0.137 4.355 4.480 0.020 0.000 0.262 131 M C 2.431 178.753 176.300 0.037 0.000 1.067 131 M CA 1.676 57.027 55.300 0.085 0.000 1.124 131 M CB -0.582 32.057 32.600 0.066 0.000 1.353 131 M HN 0.328 nan 8.290 nan 0.000 0.410 132 S N 1.130 116.846 115.700 0.027 0.000 2.359 132 S HA -0.153 4.329 4.470 0.020 0.000 0.223 132 S C 1.879 176.439 174.600 -0.067 0.000 1.039 132 S CA 1.386 59.576 58.200 -0.017 0.000 1.042 132 S CB -0.647 62.542 63.200 -0.018 0.000 0.915 132 S HN 0.387 nan 8.310 nan 0.000 0.439 133 L N 0.610 121.762 121.223 -0.118 0.000 2.046 133 L HA -0.099 4.253 4.340 0.020 0.000 0.208 133 L C 2.719 179.485 176.870 -0.174 0.000 1.077 133 L CA 0.873 55.530 54.840 -0.305 0.000 0.747 133 L CB -0.495 41.080 42.059 -0.807 0.000 0.896 133 L HN 0.318 nan 8.230 nan 0.000 0.432 134 M N -0.239 119.353 119.600 -0.013 0.000 2.080 134 M HA -0.209 4.283 4.480 0.020 0.000 0.260 134 M C 2.623 178.896 176.300 -0.045 0.000 1.068 134 M CA 2.107 57.404 55.300 -0.006 0.000 1.109 134 M CB -1.024 31.545 32.600 -0.052 0.000 1.342 134 M HN 0.326 nan 8.290 nan 0.000 0.405 135 A N 0.259 123.054 122.820 -0.042 0.000 1.917 135 A HA -0.208 4.124 4.320 0.020 0.000 0.219 135 A C 2.124 179.678 177.584 -0.051 0.000 1.182 135 A CA 1.843 53.855 52.037 -0.042 0.000 0.633 135 A CB -0.951 18.029 19.000 -0.034 0.000 0.819 135 A HN 0.527 nan 8.150 nan 0.000 0.448 136 I N -0.942 119.589 120.570 -0.065 0.000 2.500 136 I HA -0.225 3.957 4.170 0.020 0.000 0.252 136 I C 2.248 178.325 176.117 -0.065 0.000 1.142 136 I CA 0.714 61.972 61.300 -0.070 0.000 1.451 136 I CB -0.298 37.648 38.000 -0.089 0.000 1.093 136 I HN 0.368 nan 8.210 nan 0.000 0.430 137 C N 0.400 119.664 119.300 -0.060 0.000 2.435 137 C HA 0.009 4.481 4.460 0.020 0.000 0.279 137 C C 1.514 176.471 174.990 -0.055 0.000 1.321 137 C CA -0.379 58.612 59.018 -0.044 0.000 1.752 137 C CB -1.156 26.588 27.740 0.005 0.000 1.959 137 C HN 0.283 nan 8.230 nan 0.000 0.500 138 R N 1.815 122.283 120.500 -0.054 0.000 2.638 138 R HA 0.045 4.397 4.340 0.020 0.000 0.268 138 R C -1.439 174.831 176.300 -0.050 0.000 1.006 138 R CA -0.827 55.241 56.100 -0.054 0.000 1.088 138 R CB -0.264 30.006 30.300 -0.049 0.000 0.950 138 R HN 0.331 nan 8.270 nan 0.000 0.419 139 P HA 0.075 nan 4.420 nan 0.000 0.255 139 P C 0.153 177.422 177.300 -0.052 0.000 1.248 139 P CA 0.186 63.260 63.100 -0.043 0.000 0.807 139 P CB 0.457 32.137 31.700 -0.033 0.000 1.150 140 L N 2.327 123.509 121.223 -0.070 0.000 2.461 140 L HA 0.207 4.559 4.340 0.020 0.000 0.272 140 L C -1.714 175.086 176.870 -0.117 0.000 1.197 140 L CA -1.919 52.860 54.840 -0.102 0.000 0.836 140 L CB -0.389 41.586 42.059 -0.141 0.000 1.105 140 L HN -0.100 nan 8.230 nan 0.000 0.477 141 P HA 0.102 nan 4.420 nan 0.000 0.268 141 P C -0.899 176.295 177.300 -0.177 0.000 1.205 141 P CA -0.104 62.942 63.100 -0.091 0.000 0.771 141 P CB 0.989 32.719 31.700 0.049 0.000 0.858 142 V N 2.060 121.939 119.914 -0.057 0.000 2.680 142 V HA 0.528 4.660 4.120 0.020 0.000 0.309 142 V C 0.575 176.761 176.094 0.153 0.000 1.052 142 V CA -0.544 61.749 62.300 -0.011 0.000 0.908 142 V CB 1.892 33.685 31.823 -0.051 0.000 1.001 142 V HN 0.737 nan 8.190 nan 0.000 0.431 143 T N 1.516 116.169 114.554 0.166 0.000 2.823 143 T HA 0.631 4.993 4.350 0.020 0.000 0.279 143 T C -0.822 173.888 174.700 0.017 0.000 0.998 143 T CA -0.384 61.826 62.100 0.184 0.000 0.994 143 T CB 0.993 69.985 68.868 0.207 0.000 0.960 143 T HN 0.351 nan 8.240 nan 0.000 0.448 144 F N 5.861 125.677 119.950 -0.224 0.000 2.445 144 F HA 0.352 4.897 4.527 0.030 0.000 0.359 144 F C 1.019 176.632 175.800 -0.312 0.000 1.101 144 F CA -0.124 57.541 58.000 -0.558 0.000 1.177 144 F CB 0.432 38.876 39.000 -0.928 0.000 1.110 144 F HN 0.926 nan 8.300 nan 0.000 0.522 145 H N 3.810 122.564 119.070 -0.525 0.000 2.469 145 H HA 0.428 4.995 4.556 0.018 0.000 0.289 145 H C 0.713 175.905 175.328 -0.227 0.000 1.595 145 H CA -0.745 55.132 56.048 -0.284 0.000 1.536 145 H CB 0.087 29.716 29.762 -0.221 0.000 1.726 145 H HN 0.559 nan 8.280 nan 0.000 0.794 146 R N -0.354 120.186 120.500 0.067 0.000 2.346 146 R HA 0.106 4.458 4.340 0.020 0.000 0.199 146 R C 1.718 177.947 176.300 -0.118 0.000 1.015 146 R CA 0.498 56.597 56.100 -0.002 0.000 1.058 146 R CB -0.401 29.866 30.300 -0.054 0.000 0.921 146 R HN 0.675 nan 8.270 nan 0.000 0.475 147 A N 0.927 123.531 122.820 -0.360 0.000 1.986 147 A HA -0.231 4.101 4.320 0.020 0.000 0.220 147 A C 1.793 179.341 177.584 -0.061 0.000 1.171 147 A CA 1.078 52.644 52.037 -0.785 0.000 0.640 147 A CB -0.555 17.813 19.000 -1.054 0.000 0.811 147 A HN 0.433 nan 8.150 nan 0.000 0.451 148 F N 1.379 121.383 119.950 0.090 0.000 2.192 148 F HA -0.233 4.305 4.527 0.017 0.000 0.301 148 F C 1.473 177.276 175.800 0.005 0.000 1.079 148 F CA 2.167 60.226 58.000 0.098 0.000 1.303 148 F CB -0.060 39.001 39.000 0.102 0.000 1.024 148 F HN 0.289 nan 8.300 nan 0.000 0.494 149 D N -0.344 120.108 120.400 0.087 0.000 2.371 149 D HA -0.067 4.585 4.640 0.020 0.000 0.221 149 D C 1.561 177.828 176.300 -0.054 0.000 0.986 149 D CA 0.688 54.691 54.000 0.005 0.000 0.899 149 D CB -0.026 40.815 40.800 0.068 0.000 0.902 149 D HN 0.345 nan 8.370 nan 0.000 0.530 150 M N 0.685 120.257 119.600 -0.046 0.000 2.560 150 M HA 0.160 4.652 4.480 0.020 0.000 0.297 150 M C 0.194 176.463 176.300 -0.052 0.000 1.201 150 M CA -0.293 55.007 55.300 -0.000 0.000 0.973 150 M CB 0.567 33.240 32.600 0.122 0.000 1.401 150 M HN -0.304 nan 8.290 nan 0.000 0.497 151 V N 0.124 119.937 119.914 -0.167 0.000 2.716 151 V HA 0.080 4.212 4.120 0.020 0.000 0.304 151 V C 1.519 177.507 176.094 -0.176 0.000 1.053 151 V CA 0.018 62.194 62.300 -0.207 0.000 0.984 151 V CB 1.869 33.453 31.823 -0.398 0.000 1.021 151 V HN 0.507 nan 8.190 nan 0.000 0.467 152 H N 3.005 121.922 119.070 -0.255 0.000 2.299 152 H HA -0.018 4.549 4.556 0.019 0.000 0.302 152 H C 0.626 175.839 175.328 -0.192 0.000 1.078 152 H CA 2.127 58.039 56.048 -0.227 0.000 1.323 152 H CB 0.253 29.830 29.762 -0.308 0.000 1.381 152 H HN 0.622 nan 8.280 nan 0.000 0.498 153 D N -0.284 119.907 120.400 -0.347 0.000 2.389 153 D HA 0.148 4.800 4.640 0.020 0.000 0.256 153 D C -1.930 174.231 176.300 -0.232 0.000 1.239 153 D CA -2.464 51.340 54.000 -0.328 0.000 0.925 153 D CB 1.416 42.068 40.800 -0.247 0.000 1.145 153 D HN 0.123 nan 8.370 nan 0.000 0.542 154 P HA -0.159 nan 4.420 nan 0.000 0.218 154 P C 1.667 178.950 177.300 -0.028 0.000 1.149 154 P CA 0.831 63.745 63.100 -0.310 0.000 0.817 154 P CB 0.219 31.779 31.700 -0.233 0.000 0.785 155 M N -0.071 119.518 119.600 -0.018 0.000 2.086 155 M HA -0.077 4.415 4.480 0.020 0.000 0.261 155 M C 2.361 178.677 176.300 0.028 0.000 1.067 155 M CA 1.951 57.266 55.300 0.025 0.000 1.116 155 M CB -2.020 30.581 32.600 0.001 0.000 1.348 155 M HN -0.063 nan 8.290 nan 0.000 0.407 156 A N 0.242 123.064 122.820 0.003 0.000 1.898 156 A HA 0.083 4.415 4.320 0.020 0.000 0.216 156 A C 2.463 180.062 177.584 0.025 0.000 1.181 156 A CA 1.923 53.973 52.037 0.022 0.000 0.620 156 A CB -0.882 18.144 19.000 0.042 0.000 0.819 156 A HN 0.478 nan 8.150 nan 0.000 0.442 157 A N -0.500 122.319 122.820 -0.002 0.000 1.933 157 A HA -0.065 4.267 4.320 0.020 0.000 0.218 157 A C 2.110 179.747 177.584 0.088 0.000 1.175 157 A CA 1.694 53.726 52.037 -0.009 0.000 0.628 157 A CB -0.599 18.291 19.000 -0.184 0.000 0.814 157 A HN 0.592 nan 8.150 nan 0.000 0.444 158 L N -0.473 120.861 121.223 0.185 0.000 2.083 158 L HA -0.146 4.206 4.340 0.020 0.000 0.209 158 L C 2.334 179.215 176.870 0.018 0.000 1.083 158 L CA 2.071 56.974 54.840 0.106 0.000 0.752 158 L CB -0.367 41.754 42.059 0.102 0.000 0.899 158 L HN 0.375 nan 8.230 nan 0.000 0.433 159 E N -0.748 119.467 120.200 0.026 0.000 2.031 159 E HA -0.228 4.134 4.350 0.020 0.000 0.193 159 E C 2.225 178.832 176.600 0.011 0.000 0.994 159 E CA 1.841 58.251 56.400 0.016 0.000 0.800 159 E CB -0.383 29.328 29.700 0.019 0.000 0.752 159 E HN 0.624 nan 8.360 nan 0.000 0.447 160 T N -0.111 114.445 114.554 0.004 0.000 2.833 160 T HA -0.087 4.275 4.350 0.020 0.000 0.269 160 T C 2.198 176.904 174.700 0.009 0.000 1.054 160 T CA 0.938 63.042 62.100 0.007 0.000 1.135 160 T CB -0.262 68.609 68.868 0.005 0.000 0.869 160 T HN 0.088 nan 8.240 nan 0.000 0.466 161 L N 0.144 121.328 121.223 -0.066 0.000 2.083 161 L HA 0.019 4.371 4.340 0.020 0.000 0.209 161 L C 2.810 179.747 176.870 0.111 0.000 1.083 161 L CA 0.756 55.559 54.840 -0.061 0.000 0.752 161 L CB -0.605 41.242 42.059 -0.353 0.000 0.899 161 L HN 0.308 nan 8.230 nan 0.000 0.433 162 L N -0.337 120.910 121.223 0.041 0.000 2.056 162 L HA -0.210 4.142 4.340 0.020 0.000 0.207 162 L C 2.536 179.442 176.870 0.060 0.000 1.078 162 L CA 2.069 56.938 54.840 0.049 0.000 0.749 162 L CB -0.871 41.200 42.059 0.021 0.000 0.901 162 L HN 0.252 nan 8.230 nan 0.000 0.433 163 T N -0.312 114.274 114.554 0.054 0.000 2.833 163 T HA -0.134 4.228 4.350 0.020 0.000 0.269 163 T C 1.942 176.681 174.700 0.065 0.000 1.054 163 T CA 1.042 63.171 62.100 0.049 0.000 1.135 163 T CB -0.018 68.873 68.868 0.039 0.000 0.869 163 T HN 0.306 nan 8.240 nan 0.000 0.466 164 L N -0.468 120.824 121.223 0.114 0.000 2.446 164 L HA 0.323 4.675 4.340 0.020 0.000 0.219 164 L C 1.841 178.732 176.870 0.035 0.000 1.116 164 L CA 0.516 55.426 54.840 0.117 0.000 0.844 164 L CB -0.048 42.164 42.059 0.256 0.000 0.970 164 L HN 0.441 nan 8.230 nan 0.000 0.457 165 G N -0.331 108.512 108.800 0.073 0.000 2.130 165 G HA2 -0.256 3.716 3.960 0.020 0.000 0.216 165 G HA3 -0.256 3.716 3.960 0.020 0.000 0.216 165 G C 0.026 174.906 174.900 -0.032 0.000 0.999 165 G CA -0.667 44.435 45.100 0.004 0.000 0.686 165 G HN 0.091 nan 8.290 nan 0.000 0.515 166 F N 1.524 121.477 119.950 0.005 0.000 2.529 166 F HA 0.307 4.844 4.527 0.017 0.000 0.365 166 F C 1.917 177.716 175.800 -0.001 0.000 1.102 166 F CA 0.344 58.346 58.000 0.002 0.000 1.271 166 F CB 0.804 39.798 39.000 -0.009 0.000 1.120 166 F HN 0.234 nan 8.300 nan 0.000 0.579 167 E N 2.310 122.614 120.200 0.173 0.000 2.318 167 E HA 0.073 4.435 4.350 0.020 0.000 0.193 167 E C 0.254 176.922 176.600 0.113 0.000 0.998 167 E CA 0.534 57.005 56.400 0.118 0.000 0.859 167 E CB 0.371 30.131 29.700 0.100 0.000 0.812 167 E HN 0.579 nan 8.360 nan 0.000 0.492 168 R N 0.403 120.991 120.500 0.146 0.000 2.651 168 R HA 0.515 4.867 4.340 0.020 0.000 0.278 168 R C -1.284 175.041 176.300 0.042 0.000 1.010 168 R CA -0.650 55.502 56.100 0.087 0.000 0.896 168 R CB 2.763 33.132 30.300 0.116 0.000 1.211 168 R HN -0.134 nan 8.270 nan 0.000 0.456 169 V N 2.019 121.895 119.914 -0.064 0.000 2.604 169 V HA 0.470 4.602 4.120 0.020 0.000 0.305 169 V C -0.242 175.779 176.094 -0.121 0.000 1.043 169 V CA -0.990 61.214 62.300 -0.160 0.000 0.888 169 V CB 2.016 33.562 31.823 -0.462 0.000 0.995 169 V HN 0.591 nan 8.190 nan 0.000 0.429 170 L N 3.509 124.688 121.223 -0.073 0.000 2.275 170 L HA 0.746 5.098 4.340 0.020 0.000 0.288 170 L C -0.062 176.781 176.870 -0.045 0.000 1.046 170 L CA 0.404 55.206 54.840 -0.063 0.000 0.805 170 L CB 1.564 43.571 42.059 -0.088 0.000 1.193 170 L HN 0.979 nan 8.230 nan 0.000 0.426 171 T N 1.356 115.893 114.554 -0.027 0.000 2.932 171 T HA 0.242 4.604 4.350 0.020 0.000 0.318 171 T C 0.006 174.740 174.700 0.057 0.000 1.265 171 T CA -0.330 61.799 62.100 0.048 0.000 1.036 171 T CB 1.838 70.735 68.868 0.049 0.000 1.209 171 T HN 0.496 nan 8.240 nan 0.000 0.484 172 S N 1.833 117.582 115.700 0.083 0.000 2.575 172 S HA 0.397 4.880 4.470 0.020 0.000 0.237 172 S C 1.324 175.963 174.600 0.066 0.000 0.975 172 S CA 0.318 58.554 58.200 0.061 0.000 0.960 172 S CB -0.008 63.221 63.200 0.048 0.000 0.822 172 S HN 1.456 nan 8.310 nan 0.000 0.472 173 G N 0.886 109.744 108.800 0.098 0.000 2.341 173 G HA2 -0.335 3.637 3.960 0.020 0.000 0.292 173 G HA3 -0.335 3.637 3.960 0.020 0.000 0.292 173 G C 0.553 175.486 174.900 0.055 0.000 1.021 173 G CA -0.023 45.130 45.100 0.089 0.000 0.905 173 G HN 0.754 nan 8.290 nan 0.000 0.508 174 C N -1.190 118.146 119.300 0.059 0.000 4.356 174 C HA -0.109 4.363 4.460 0.020 0.000 0.296 174 C C 0.759 175.752 174.990 0.006 0.000 1.424 174 C CA 1.032 60.055 59.018 0.008 0.000 2.000 174 C CB -2.203 25.509 27.740 -0.046 0.000 1.262 174 C HN 0.922 nan 8.230 nan 0.000 0.789 175 D N -0.942 119.470 120.400 0.020 0.000 2.758 175 D HA 0.449 5.101 4.640 0.020 0.000 0.279 175 D C 1.038 177.350 176.300 0.019 0.000 1.111 175 D CA 0.403 54.411 54.000 0.013 0.000 1.109 175 D CB 1.329 42.135 40.800 0.011 0.000 1.428 175 D HN 0.213 nan 8.370 nan 0.000 0.586 176 S N -0.910 114.799 115.700 0.015 0.000 2.562 176 S HA 0.132 4.614 4.470 0.020 0.000 0.221 176 S C 0.606 175.218 174.600 0.019 0.000 0.975 176 S CA 0.586 58.795 58.200 0.017 0.000 0.918 176 S CB -0.295 62.913 63.200 0.012 0.000 0.772 176 S HN 0.491 nan 8.310 nan 0.000 0.531 177 S N -1.499 114.213 115.700 0.019 0.000 2.595 177 S HA 0.737 5.219 4.470 0.020 0.000 0.270 177 S C 0.603 175.217 174.600 0.022 0.000 1.145 177 S CA -0.423 57.790 58.200 0.022 0.000 0.825 177 S CB 0.773 63.983 63.200 0.017 0.000 1.107 177 S HN 0.486 nan 8.310 nan 0.000 0.461 178 A N 1.083 123.919 122.820 0.026 0.000 1.940 178 A HA 0.068 4.400 4.320 0.020 0.000 0.219 178 A C 1.968 179.558 177.584 0.011 0.000 1.176 178 A CA 1.495 53.547 52.037 0.025 0.000 0.631 178 A CB -0.990 18.029 19.000 0.032 0.000 0.814 178 A HN 0.877 nan 8.150 nan 0.000 0.446 179 L N -0.634 120.591 121.223 0.003 0.000 2.017 179 L HA -0.163 4.189 4.340 0.020 0.000 0.208 179 L C 2.608 179.477 176.870 -0.001 0.000 1.073 179 L CA 1.645 56.481 54.840 -0.007 0.000 0.745 179 L CB -0.448 41.604 42.059 -0.011 0.000 0.894 179 L HN 0.425 nan 8.230 nan 0.000 0.432 180 E N -0.307 119.895 120.200 0.003 0.000 2.118 180 E HA -0.168 4.194 4.350 0.020 0.000 0.195 180 E C 1.761 178.364 176.600 0.006 0.000 0.992 180 E CA 1.371 57.773 56.400 0.004 0.000 0.804 180 E CB -0.252 29.451 29.700 0.006 0.000 0.741 180 E HN 0.544 nan 8.360 nan 0.000 0.458 181 G N 0.505 109.312 108.800 0.012 0.000 3.284 181 G HA2 0.061 4.033 3.960 0.020 0.000 0.236 181 G HA3 0.061 4.033 3.960 0.020 0.000 0.236 181 G C 1.412 176.323 174.900 0.019 0.000 1.158 181 G CA -0.393 44.718 45.100 0.018 0.000 0.774 181 G HN 0.107 nan 8.290 nan 0.000 0.545 182 L N 0.731 121.961 121.223 0.010 0.000 2.021 182 L HA -0.094 4.258 4.340 0.020 0.000 0.215 182 L C -0.047 176.829 176.870 0.010 0.000 1.074 182 L CA 1.888 56.733 54.840 0.007 0.000 0.760 182 L CB -0.563 41.494 42.059 -0.003 0.000 0.889 182 L HN 0.158 nan 8.230 nan 0.000 0.433 183 P HA -0.187 nan 4.420 nan 0.000 0.218 183 P C 1.544 178.852 177.300 0.013 0.000 1.149 183 P CA 1.076 64.180 63.100 0.007 0.000 0.817 183 P CB 0.028 31.730 31.700 0.003 0.000 0.785 184 L N 0.060 121.294 121.223 0.018 0.000 2.095 184 L HA -0.021 4.331 4.340 0.020 0.000 0.204 184 L C 2.099 178.995 176.870 0.043 0.000 1.080 184 L CA 1.298 56.155 54.840 0.028 0.000 0.759 184 L CB -1.392 40.684 42.059 0.029 0.000 0.914 184 L HN -0.096 nan 8.230 nan 0.000 0.439 185 I N -1.474 119.121 120.570 0.043 0.000 2.335 185 I HA -0.285 3.897 4.170 0.020 0.000 0.251 185 I C 2.429 178.563 176.117 0.028 0.000 1.129 185 I CA 1.830 63.154 61.300 0.040 0.000 1.402 185 I CB -0.479 37.542 38.000 0.035 0.000 1.069 185 I HN 0.293 nan 8.210 nan 0.000 0.424 186 K N 1.144 121.557 120.400 0.023 0.000 2.009 186 K HA -0.169 4.163 4.320 0.020 0.000 0.210 186 K C 2.387 178.999 176.600 0.019 0.000 1.049 186 K CA 1.727 58.026 56.287 0.019 0.000 0.929 186 K CB -0.112 32.397 32.500 0.014 0.000 0.714 186 K HN 0.388 nan 8.250 nan 0.000 0.440 187 R N 0.447 120.959 120.500 0.019 0.000 2.120 187 R HA -0.121 4.231 4.340 0.020 0.000 0.234 187 R C 2.418 178.732 176.300 0.022 0.000 1.123 187 R CA 1.202 57.313 56.100 0.018 0.000 0.975 187 R CB -0.432 29.878 30.300 0.016 0.000 0.866 187 R HN 0.255 nan 8.270 nan 0.000 0.446 188 L N 0.451 121.692 121.223 0.030 0.000 2.027 188 L HA -0.154 4.198 4.340 0.020 0.000 0.206 188 L C 2.457 179.332 176.870 0.007 0.000 1.074 188 L CA 1.246 56.103 54.840 0.028 0.000 0.745 188 L CB -0.435 41.647 42.059 0.039 0.000 0.898 188 L HN 0.102 nan 8.230 nan 0.000 0.433 189 I N -0.214 120.361 120.570 0.008 0.000 2.264 189 I HA -0.292 3.890 4.170 0.020 0.000 0.248 189 I C 2.441 178.564 176.117 0.010 0.000 1.111 189 I CA 1.315 62.620 61.300 0.008 0.000 1.382 189 I CB -0.225 37.787 38.000 0.020 0.000 1.060 189 I HN 0.300 nan 8.210 nan 0.000 0.418 190 E N 0.418 120.626 120.200 0.013 0.000 2.047 190 E HA -0.296 4.066 4.350 0.020 0.000 0.191 190 E C 2.183 178.788 176.600 0.009 0.000 0.987 190 E CA 1.507 57.914 56.400 0.011 0.000 0.799 190 E CB -0.087 29.619 29.700 0.012 0.000 0.752 190 E HN 0.603 nan 8.360 nan 0.000 0.449 191 Q N 0.258 120.064 119.800 0.010 0.000 2.245 191 Q HA 0.007 4.359 4.340 0.020 0.000 0.201 191 Q C 2.017 178.021 176.000 0.006 0.000 0.955 191 Q CA 1.128 56.937 55.803 0.010 0.000 0.870 191 Q CB -0.041 28.705 28.738 0.014 0.000 0.945 191 Q HN 0.158 nan 8.270 nan 0.000 0.461 192 A N 1.607 124.428 122.820 0.002 0.000 1.933 192 A HA -0.116 4.216 4.320 0.020 0.000 0.218 192 A C 0.990 178.575 177.584 0.002 0.000 1.175 192 A CA 1.306 53.340 52.037 -0.003 0.000 0.628 192 A CB -0.311 18.680 19.000 -0.015 0.000 0.814 192 A HN 0.494 nan 8.150 nan 0.000 0.444 193 K N -2.856 117.546 120.400 0.004 0.000 3.071 193 K HA -0.212 4.120 4.320 0.020 0.000 0.265 193 K C 0.814 177.417 176.600 0.005 0.000 1.060 193 K CA 0.525 56.815 56.287 0.005 0.000 0.767 193 K CB -2.071 30.432 32.500 0.005 0.000 1.241 193 K HN 1.605 nan 8.250 nan 0.000 0.486 194 G N -0.513 108.290 108.800 0.005 0.000 2.245 194 G HA2 -0.427 3.545 3.960 0.020 0.000 0.264 194 G HA3 -0.427 3.545 3.960 0.020 0.000 0.264 194 G C 0.872 175.777 174.900 0.008 0.000 0.985 194 G CA 0.821 45.925 45.100 0.006 0.000 0.625 194 G HN 0.433 nan 8.290 nan 0.000 0.536 195 R N -0.357 120.148 120.500 0.007 0.000 2.120 195 R HA 0.342 4.694 4.340 0.020 0.000 0.234 195 R C 1.471 177.780 176.300 0.015 0.000 1.123 195 R CA 1.451 57.557 56.100 0.011 0.000 0.975 195 R CB 0.171 30.477 30.300 0.010 0.000 0.866 195 R HN 0.611 nan 8.270 nan 0.000 0.446 196 I N -0.290 120.285 120.570 0.008 0.000 2.730 196 I HA 0.224 4.406 4.170 0.020 0.000 0.298 196 I C -1.063 175.054 176.117 -0.001 0.000 1.089 196 I CA -1.175 60.130 61.300 0.010 0.000 1.041 196 I CB 2.072 40.069 38.000 -0.005 0.000 1.235 196 I HN -0.294 nan 8.210 nan 0.000 0.423 197 V N 7.532 127.452 119.914 0.010 0.000 2.405 197 V HA 0.136 4.268 4.120 0.020 0.000 0.264 197 V C 0.035 176.117 176.094 -0.021 0.000 1.048 197 V CA -0.362 61.943 62.300 0.008 0.000 0.966 197 V CB 0.917 32.757 31.823 0.028 0.000 1.015 197 V HN 0.420 nan 8.190 nan 0.000 0.477 198 V N 7.475 127.372 119.914 -0.029 0.000 2.372 198 V HA 0.267 4.399 4.120 0.020 0.000 0.261 198 V C 0.205 176.294 176.094 -0.009 0.000 1.055 198 V CA 0.015 62.278 62.300 -0.061 0.000 0.930 198 V CB 0.904 32.688 31.823 -0.065 0.000 1.031 198 V HN 0.893 nan 8.190 nan 0.000 0.479 199 M N 9.737 129.330 119.600 -0.012 0.000 2.066 199 M HA 0.492 4.985 4.480 0.020 0.000 0.340 199 M C -2.565 173.766 176.300 0.053 0.000 1.053 199 M CA -1.936 53.392 55.300 0.048 0.000 0.983 199 M CB 1.903 34.531 32.600 0.046 0.000 1.520 199 M HN 0.297 nan 8.290 nan 0.000 0.428 200 P HA 0.261 nan 4.420 nan 0.000 0.275 200 P C -0.411 176.964 177.300 0.125 0.000 1.228 200 P CA 0.093 63.243 63.100 0.084 0.000 0.786 200 P CB 1.389 33.137 31.700 0.079 0.000 0.927 201 G N 1.334 110.184 108.800 0.083 0.000 2.613 201 G HA2 0.204 4.176 3.960 0.020 0.000 0.208 201 G HA3 0.204 4.176 3.960 0.020 0.000 0.208 201 G C 0.615 175.573 174.900 0.098 0.000 1.318 201 G CA 0.209 45.368 45.100 0.099 0.000 0.559 201 G HN 0.714 nan 8.290 nan 0.000 1.015 202 G N 0.432 109.263 108.800 0.051 0.000 2.272 202 G HA2 0.460 4.432 3.960 0.020 0.000 0.247 202 G HA3 0.460 4.432 3.960 0.020 0.000 0.247 202 G C 1.304 176.239 174.900 0.057 0.000 1.272 202 G CA 0.692 45.822 45.100 0.050 0.000 0.921 202 G HN 1.452 nan 8.290 nan 0.000 0.495 203 G N 1.780 110.617 108.800 0.062 0.000 2.361 203 G HA2 -0.299 3.673 3.960 0.020 0.000 0.294 203 G HA3 -0.299 3.673 3.960 0.020 0.000 0.294 203 G C 0.499 175.426 174.900 0.044 0.000 1.004 203 G CA 0.478 45.607 45.100 0.049 0.000 0.870 203 G HN 0.811 nan 8.290 nan 0.000 0.510 204 I N 0.080 120.691 120.570 0.068 0.000 2.634 204 I HA 0.459 4.641 4.170 0.020 0.000 0.284 204 I C 0.970 177.111 176.117 0.039 0.000 1.124 204 I CA 0.705 62.034 61.300 0.048 0.000 1.417 204 I CB 1.350 39.405 38.000 0.092 0.000 1.396 204 I HN 0.246 nan 8.210 nan 0.000 0.571 205 T N 2.140 116.694 114.554 -0.001 0.000 2.654 205 T HA 0.140 4.502 4.350 0.020 0.000 0.289 205 T C 0.336 175.017 174.700 -0.031 0.000 1.062 205 T CA -0.560 61.539 62.100 -0.002 0.000 1.041 205 T CB 1.273 70.140 68.868 -0.002 0.000 1.417 205 T HN 0.750 nan 8.240 nan 0.000 0.510 206 D N -0.055 120.331 120.400 -0.024 0.000 2.340 206 D HA 0.035 4.687 4.640 0.020 0.000 0.220 206 D C 0.983 177.255 176.300 -0.047 0.000 1.039 206 D CA 0.088 54.065 54.000 -0.037 0.000 0.866 206 D CB 0.180 40.969 40.800 -0.019 0.000 0.913 206 D HN 0.435 nan 8.370 nan 0.000 0.523 207 R N 0.128 120.603 120.500 -0.042 0.000 2.509 207 R HA 0.156 4.508 4.340 0.020 0.000 0.300 207 R C 0.396 176.666 176.300 -0.050 0.000 0.985 207 R CA 0.032 56.108 56.100 -0.041 0.000 1.092 207 R CB 0.050 30.334 30.300 -0.027 0.000 1.237 207 R HN 0.119 nan 8.270 nan 0.000 0.546 208 N N -1.157 117.502 118.700 -0.068 0.000 1.997 208 N HA -0.014 4.738 4.740 0.020 0.000 0.225 208 N C 0.727 176.163 175.510 -0.123 0.000 1.383 208 N CA -0.263 52.741 53.050 -0.077 0.000 0.770 208 N CB -0.142 38.314 38.487 -0.051 0.000 1.178 208 N HN 0.054 nan 8.380 nan 0.000 0.515 209 L N 0.540 121.662 121.223 -0.167 0.000 2.027 209 L HA -0.073 4.279 4.340 0.020 0.000 0.206 209 L C 2.415 179.095 176.870 -0.317 0.000 1.074 209 L CA 2.021 56.682 54.840 -0.299 0.000 0.745 209 L CB -0.200 41.639 42.059 -0.366 0.000 0.898 209 L HN 0.418 nan 8.230 nan 0.000 0.433 210 Q N -0.098 119.559 119.800 -0.238 0.000 2.061 210 Q HA -0.272 4.080 4.340 0.020 0.000 0.204 210 Q C 2.248 178.148 176.000 -0.167 0.000 0.984 210 Q CA 1.875 57.550 55.803 -0.214 0.000 0.846 210 Q CB -0.067 28.584 28.738 -0.145 0.000 0.902 210 Q HN 0.366 nan 8.270 nan 0.000 0.421 211 R N -0.094 120.331 120.500 -0.125 0.000 2.091 211 R HA -0.125 4.227 4.340 0.020 0.000 0.238 211 R C 2.348 178.591 176.300 -0.096 0.000 1.136 211 R CA 1.774 57.821 56.100 -0.089 0.000 0.959 211 R CB -0.326 29.934 30.300 -0.066 0.000 0.856 211 R HN 0.396 nan 8.270 nan 0.000 0.437 212 I N 0.633 121.126 120.570 -0.127 0.000 2.202 212 I HA -0.288 3.894 4.170 0.020 0.000 0.242 212 I C 2.216 178.256 176.117 -0.130 0.000 1.091 212 I CA 1.245 62.475 61.300 -0.116 0.000 1.368 212 I CB -0.270 37.652 38.000 -0.129 0.000 1.058 212 I HN 0.145 nan 8.210 nan 0.000 0.410 213 L N 0.267 121.354 121.223 -0.227 0.000 1.976 213 L HA -0.226 4.126 4.340 0.020 0.000 0.209 213 L C 2.499 179.323 176.870 -0.076 0.000 1.071 213 L CA 1.656 56.366 54.840 -0.217 0.000 0.746 213 L CB -0.779 40.952 42.059 -0.547 0.000 0.890 213 L HN 0.218 nan 8.230 nan 0.000 0.432 214 E N -0.026 120.121 120.200 -0.087 0.000 2.171 214 E HA -0.186 4.176 4.350 0.020 0.000 0.197 214 E C 1.871 178.466 176.600 -0.008 0.000 0.997 214 E CA 1.156 57.542 56.400 -0.024 0.000 0.810 214 E CB -0.162 29.518 29.700 -0.034 0.000 0.738 214 E HN 0.527 nan 8.360 nan 0.000 0.467 215 G N -0.836 107.951 108.800 -0.022 0.000 3.189 215 G HA2 -0.030 3.942 3.960 0.020 0.000 0.225 215 G HA3 -0.030 3.942 3.960 0.020 0.000 0.225 215 G C 1.112 176.013 174.900 0.001 0.000 1.159 215 G CA 0.488 45.582 45.100 -0.010 0.000 0.763 215 G HN 0.290 nan 8.290 nan 0.000 0.549 216 S N -2.230 113.475 115.700 0.008 0.000 2.663 216 S HA 0.385 4.867 4.470 0.020 0.000 0.247 216 S C 1.745 176.370 174.600 0.042 0.000 1.074 216 S CA 1.111 59.324 58.200 0.022 0.000 0.955 216 S CB 0.381 63.593 63.200 0.020 0.000 0.901 216 S HN 1.334 nan 8.310 nan 0.000 0.505 217 G N 1.723 110.562 108.800 0.065 0.000 2.159 217 G HA2 -0.069 3.903 3.960 0.020 0.000 0.256 217 G HA3 -0.069 3.903 3.960 0.020 0.000 0.256 217 G C 0.333 175.308 174.900 0.125 0.000 0.977 217 G CA 0.064 45.219 45.100 0.092 0.000 0.652 217 G HN 1.340 nan 8.290 nan 0.000 0.531 218 A N -0.556 122.346 122.820 0.136 0.000 2.445 218 A HA 0.714 5.046 4.320 0.020 0.000 0.242 218 A C 1.353 179.112 177.584 0.292 0.000 1.075 218 A CA 1.623 53.756 52.037 0.160 0.000 0.777 218 A CB 0.771 19.851 19.000 0.132 0.000 1.013 218 A HN 1.099 nan 8.150 nan 0.000 0.493 219 T N 0.285 114.986 114.554 0.244 0.000 2.969 219 T HA 0.201 4.563 4.350 0.020 0.000 0.250 219 T C 0.405 175.307 174.700 0.336 0.000 1.021 219 T CA 0.672 62.938 62.100 0.276 0.000 1.003 219 T CB -0.173 68.740 68.868 0.076 0.000 1.040 219 T HN 0.749 nan 8.240 nan 0.000 0.492 220 E N 0.676 121.025 120.200 0.249 0.000 2.238 220 E HA 0.568 4.930 4.350 0.020 0.000 0.267 220 E C -1.386 175.368 176.600 0.257 0.000 0.887 220 E CA -0.992 55.520 56.400 0.187 0.000 0.769 220 E CB 1.850 31.583 29.700 0.055 0.000 1.187 220 E HN 0.429 nan 8.360 nan 0.000 0.416 221 F N -0.647 119.337 119.950 0.056 0.000 2.613 221 F HA 0.543 5.082 4.527 0.021 0.000 0.310 221 F C -1.208 174.634 175.800 0.070 0.000 1.085 221 F CA -1.108 56.923 58.000 0.052 0.000 0.945 221 F CB 1.229 40.238 39.000 0.014 0.000 1.298 221 F HN 0.438 nan 8.300 nan 0.000 0.455 222 H N 1.737 120.860 119.070 0.089 0.000 2.489 222 H HA 0.733 5.298 4.556 0.015 0.000 0.343 222 H C -0.858 174.530 175.328 0.100 0.000 1.086 222 H CA -0.555 55.488 56.048 -0.008 0.000 1.198 222 H CB 1.459 31.221 29.762 -0.000 0.000 1.490 222 H HN 1.167 nan 8.280 nan 0.000 0.504 223 C N 2.042 121.288 119.300 -0.090 0.000 3.307 223 C HA 0.649 5.121 4.460 0.020 0.000 0.350 223 C C 0.961 175.902 174.990 -0.081 0.000 1.549 223 C CA -0.019 59.033 59.018 0.056 0.000 1.396 223 C CB 1.279 29.106 27.740 0.144 0.000 1.970 223 C HN 0.782 nan 8.230 nan 0.000 0.441 224 S N -0.960 114.747 115.700 0.012 0.000 2.748 224 S HA 0.445 4.927 4.470 0.020 0.000 0.241 224 S C 1.322 175.918 174.600 -0.008 0.000 1.064 224 S CA 1.558 59.759 58.200 0.002 0.000 0.892 224 S CB -0.430 62.799 63.200 0.048 0.000 0.810 224 S HN 2.717 nan 8.310 nan 0.000 0.555 225 A N 1.265 124.091 122.820 0.011 0.000 2.822 225 A HA -0.178 4.154 4.320 0.020 0.000 0.287 225 A C 0.247 177.834 177.584 0.005 0.000 1.479 225 A CA 0.999 53.041 52.037 0.009 0.000 0.779 225 A CB -2.188 16.814 19.000 0.002 0.000 1.022 225 A HN 0.589 nan 8.150 nan 0.000 0.532 226 R N -0.092 120.414 120.500 0.010 0.000 2.598 226 R HA 0.686 5.038 4.340 0.020 0.000 0.279 226 R C 0.498 176.804 176.300 0.011 0.000 0.984 226 R CA 0.343 56.449 56.100 0.010 0.000 0.999 226 R CB 1.513 31.821 30.300 0.013 0.000 1.114 226 R HN 0.877 nan 8.270 nan 0.000 0.493 227 S N -0.626 115.080 115.700 0.010 0.000 2.632 227 S HA 0.394 4.876 4.470 0.020 0.000 0.289 227 S C -0.623 173.984 174.600 0.012 0.000 1.115 227 S CA -0.802 57.404 58.200 0.010 0.000 0.889 227 S CB 2.132 65.337 63.200 0.008 0.000 1.116 227 S HN 0.496 nan 8.310 nan 0.000 0.486 228 T N 0.869 115.431 114.554 0.012 0.000 2.794 228 T HA 0.574 4.936 4.350 0.020 0.000 0.280 228 T C -0.689 174.021 174.700 0.016 0.000 0.987 228 T CA -0.672 61.437 62.100 0.015 0.000 0.993 228 T CB 0.302 69.180 68.868 0.016 0.000 0.939 228 T HN 0.696 nan 8.240 nan 0.000 0.449 229 R N 3.247 123.759 120.500 0.019 0.000 2.732 229 R HA 0.434 4.786 4.340 0.020 0.000 0.278 229 R C -0.891 175.426 176.300 0.028 0.000 0.976 229 R CA -1.033 55.079 56.100 0.020 0.000 0.963 229 R CB 1.219 31.530 30.300 0.019 0.000 1.150 229 R HN 0.634 nan 8.270 nan 0.000 0.478 230 D N 0.637 121.052 120.400 0.024 0.000 2.345 230 D HA 0.002 4.654 4.640 0.020 0.000 0.247 230 D C -0.076 176.251 176.300 0.045 0.000 1.108 230 D CA 0.333 54.352 54.000 0.030 0.000 0.894 230 D CB 1.181 41.984 40.800 0.006 0.000 1.203 230 D HN 0.354 nan 8.370 nan 0.000 0.430 231 S N 1.666 117.415 115.700 0.082 0.000 2.576 231 S HA 0.291 4.773 4.470 0.020 0.000 0.272 231 S C 1.470 176.111 174.600 0.068 0.000 1.352 231 S CA 0.033 58.296 58.200 0.105 0.000 1.021 231 S CB 0.898 64.233 63.200 0.225 0.000 0.887 231 S HN 0.554 nan 8.310 nan 0.000 0.542 232 G N 2.802 111.643 108.800 0.068 0.000 2.920 232 G HA2 0.097 4.069 3.960 0.020 0.000 0.208 232 G HA3 0.097 4.069 3.960 0.020 0.000 0.208 232 G C 0.458 175.396 174.900 0.063 0.000 1.159 232 G CA -0.215 44.915 45.100 0.050 0.000 0.784 232 G HN 0.577 nan 8.290 nan 0.000 0.535 233 M N 0.748 120.413 119.600 0.108 0.000 2.303 233 M HA 0.179 4.671 4.480 0.020 0.000 0.350 233 M C 1.094 177.415 176.300 0.036 0.000 1.518 233 M CA 0.316 55.698 55.300 0.137 0.000 1.070 233 M CB 1.055 33.856 32.600 0.336 0.000 1.910 233 M HN 0.074 nan 8.290 nan 0.000 0.458 234 K N 2.647 123.086 120.400 0.065 0.000 2.168 234 K HA 0.078 4.410 4.320 0.020 0.000 0.201 234 K C 0.294 176.922 176.600 0.047 0.000 1.049 234 K CA 0.445 56.751 56.287 0.032 0.000 0.974 234 K CB 0.276 32.809 32.500 0.055 0.000 0.792 234 K HN 0.469 nan 8.250 nan 0.000 0.463 235 F N 2.910 122.860 119.950 -0.000 0.000 2.420 235 F HA 0.216 4.754 4.527 0.019 0.000 0.352 235 F C -0.424 175.399 175.800 0.038 0.000 1.108 235 F CA -0.510 57.496 58.000 0.009 0.000 1.162 235 F CB 0.562 39.580 39.000 0.030 0.000 1.118 235 F HN -0.205 nan 8.300 nan 0.000 0.510 236 R N 4.267 124.243 120.500 -0.874 0.000 2.686 236 R HA 0.302 4.654 4.340 0.020 0.000 0.286 236 R C -1.395 174.484 176.300 -0.702 0.000 0.969 236 R CA -1.207 54.527 56.100 -0.611 0.000 0.898 236 R CB 1.687 31.551 30.300 -0.727 0.000 1.183 236 R HN 0.547 nan 8.270 nan 0.000 0.456 237 N N 0.685 119.276 118.700 -0.183 0.000 2.569 237 N HA 0.043 4.795 4.740 0.020 0.000 0.254 237 N C 0.285 175.820 175.510 0.042 0.000 1.004 237 N CA -0.336 52.652 53.050 -0.103 0.000 0.904 237 N CB 1.416 39.924 38.487 0.035 0.000 1.165 237 N HN 0.618 nan 8.380 nan 0.000 0.513 238 S N 1.125 116.828 115.700 0.005 0.000 2.453 238 S HA -0.142 4.340 4.470 0.020 0.000 0.231 238 S C 1.715 176.332 174.600 0.028 0.000 1.005 238 S CA 0.969 59.191 58.200 0.037 0.000 0.949 238 S CB -0.361 62.839 63.200 -0.001 0.000 0.774 238 S HN 0.558 nan 8.310 nan 0.000 0.510 239 S N 0.808 116.520 115.700 0.020 0.000 2.515 239 S HA 0.101 4.583 4.470 0.020 0.000 0.231 239 S C 0.566 175.177 174.600 0.017 0.000 0.987 239 S CA -0.075 58.136 58.200 0.019 0.000 0.936 239 S CB -0.620 62.592 63.200 0.021 0.000 0.766 239 S HN 0.312 nan 8.310 nan 0.000 0.528 240 V N 1.759 121.684 119.914 0.017 0.000 2.481 240 V HA 0.767 4.899 4.120 0.020 0.000 0.286 240 V C 0.198 176.284 176.094 -0.014 0.000 1.042 240 V CA -0.402 61.900 62.300 0.003 0.000 0.928 240 V CB 0.963 32.786 31.823 0.002 0.000 0.986 240 V HN 0.521 nan 8.190 nan 0.000 0.462 241 A N 5.132 127.942 122.820 -0.015 0.000 2.343 241 A HA 0.654 4.986 4.320 0.020 0.000 0.308 241 A C 0.556 178.124 177.584 -0.027 0.000 1.092 241 A CA -0.599 51.424 52.037 -0.024 0.000 0.751 241 A CB 1.426 20.419 19.000 -0.013 0.000 1.203 241 A HN 0.711 nan 8.150 nan 0.000 0.452 242 M N 1.597 121.173 119.600 -0.040 0.000 2.156 242 M HA 0.059 4.551 4.480 0.020 0.000 0.264 242 M C 1.111 177.397 176.300 -0.024 0.000 1.067 242 M CA 1.707 56.986 55.300 -0.035 0.000 1.131 242 M CB -0.691 31.880 32.600 -0.049 0.000 1.368 242 M HN 0.822 nan 8.290 nan 0.000 0.416 243 G N -2.551 106.235 108.800 -0.022 0.000 2.725 243 G HA2 0.609 4.581 3.960 0.020 0.000 0.288 243 G HA3 0.609 4.581 3.960 0.020 0.000 0.288 243 G C -0.248 174.645 174.900 -0.012 0.000 1.399 243 G CA -0.087 45.003 45.100 -0.016 0.000 0.859 243 G HN 0.462 nan 8.290 nan 0.000 0.479 244 A N -0.374 122.440 122.820 -0.009 0.000 5.479 244 A HA 0.075 4.407 4.320 0.020 0.000 0.301 244 A C 1.003 178.583 177.584 -0.006 0.000 1.961 244 A CA 2.041 54.074 52.037 -0.007 0.000 0.716 244 A CB -1.713 17.283 19.000 -0.007 0.000 1.266 244 A HN 2.554 nan 8.150 nan 0.000 0.372 245 S N -1.405 114.292 115.700 -0.005 0.000 2.259 245 S HA 0.655 5.137 4.470 0.020 0.000 0.181 245 S C 0.293 174.891 174.600 -0.003 0.000 1.589 245 S CA 0.476 58.673 58.200 -0.004 0.000 1.234 245 S CB 0.631 63.829 63.200 -0.003 0.000 1.119 245 S HN 2.091 nan 8.310 nan 0.000 0.458 246 L N 0.737 121.958 121.223 -0.003 0.000 4.937 246 L HA -0.214 4.138 4.340 0.020 0.000 0.422 246 L C 1.194 178.063 176.870 -0.001 0.000 1.059 246 L CA 0.928 55.767 54.840 -0.002 0.000 1.111 246 L CB -1.841 40.218 42.059 -0.000 0.000 2.033 246 L HN 0.874 nan 8.230 nan 0.000 0.708 247 S N -1.247 114.452 115.700 -0.002 0.000 3.361 247 S HA 0.127 4.609 4.470 0.020 0.000 0.246 247 S C 0.872 175.471 174.600 -0.001 0.000 1.237 247 S CA -0.187 58.012 58.200 -0.001 0.000 1.240 247 S CB -0.879 62.320 63.200 -0.002 0.000 1.154 247 S HN 0.385 nan 8.310 nan 0.000 0.461 248 C N 1.434 120.734 119.300 0.001 0.000 2.833 248 C HA 0.132 4.604 4.460 0.020 0.000 0.394 248 C C 2.001 176.998 174.990 0.011 0.000 1.229 248 C CA 0.877 59.898 59.018 0.004 0.000 1.826 248 C CB 0.191 27.940 27.740 0.016 0.000 2.659 248 C HN 0.925 nan 8.230 nan 0.000 0.675 249 S N -0.024 115.687 115.700 0.017 0.000 3.627 249 S HA 0.156 4.638 4.470 0.020 0.000 0.190 249 S C 1.043 175.697 174.600 0.089 0.000 0.880 249 S CA 0.725 58.945 58.200 0.032 0.000 0.894 249 S CB -0.140 63.065 63.200 0.007 0.000 1.095 249 S HN 0.867 nan 8.310 nan 0.000 0.655 250 E N -1.326 118.973 120.200 0.164 0.000 2.633 250 E HA 0.310 4.672 4.350 0.020 0.000 0.222 250 E C 0.004 176.538 176.600 -0.110 0.000 0.899 250 E CA -0.070 56.329 56.400 -0.002 0.000 1.292 250 E CB 0.142 29.779 29.700 -0.105 0.000 1.257 250 E HN 0.590 nan 8.360 nan 0.000 0.626 251 Y N 0.669 120.961 120.300 -0.014 0.000 2.467 251 Y HA 0.370 4.935 4.550 0.024 0.000 0.250 251 Y C 0.750 176.647 175.900 -0.005 0.000 1.155 251 Y CA -0.033 58.062 58.100 -0.009 0.000 1.249 251 Y CB 0.167 38.617 38.460 -0.015 0.000 1.146 251 Y HN -0.001 nan 8.280 nan 0.000 0.524 252 S N 2.253 118.035 115.700 0.137 0.000 2.593 252 S HA 0.565 5.047 4.470 0.020 0.000 0.269 252 S C -0.385 174.243 174.600 0.048 0.000 1.334 252 S CA -0.688 57.558 58.200 0.078 0.000 1.015 252 S CB 0.876 64.110 63.200 0.057 0.000 0.912 252 S HN 0.348 nan 8.310 nan 0.000 0.541 253 L N -1.737 119.509 121.223 0.037 0.000 2.493 253 L HA 0.691 5.043 4.340 0.020 0.000 0.265 253 L C -1.188 175.695 176.870 0.021 0.000 0.954 253 L CA -1.131 53.724 54.840 0.025 0.000 0.844 253 L CB 1.730 43.805 42.059 0.026 0.000 1.302 253 L HN 0.524 nan 8.230 nan 0.000 0.405 254 K N 2.821 123.231 120.400 0.017 0.000 2.234 254 K HA 0.722 5.054 4.320 0.020 0.000 0.277 254 K C -1.159 175.449 176.600 0.013 0.000 1.038 254 K CA -0.597 55.700 56.287 0.015 0.000 0.888 254 K CB 2.198 34.707 32.500 0.016 0.000 1.091 254 K HN 0.501 nan 8.250 nan 0.000 0.467 255 V N 2.064 121.985 119.914 0.012 0.000 2.656 255 V HA 0.226 4.358 4.120 0.020 0.000 0.307 255 V C 0.148 176.246 176.094 0.006 0.000 1.051 255 V CA -1.072 61.234 62.300 0.009 0.000 0.893 255 V CB 1.923 33.752 31.823 0.009 0.000 0.999 255 V HN 0.894 nan 8.190 nan 0.000 0.426 256 T N 0.422 114.977 114.554 0.002 0.000 2.916 256 T HA 0.145 4.507 4.350 0.020 0.000 0.303 256 T C -0.279 174.420 174.700 -0.001 0.000 1.025 256 T CA -0.248 61.851 62.100 -0.002 0.000 1.142 256 T CB 0.741 69.602 68.868 -0.012 0.000 0.947 256 T HN 0.738 nan 8.240 nan 0.000 0.544 257 D N 3.485 123.885 120.400 -0.000 0.000 2.329 257 D HA 0.187 4.839 4.640 0.020 0.000 0.232 257 D C 1.427 177.727 176.300 0.001 0.000 1.088 257 D CA -0.638 53.363 54.000 0.002 0.000 0.835 257 D CB 1.583 42.385 40.800 0.004 0.000 1.078 257 D HN 0.403 nan 8.370 nan 0.000 0.495 258 V N 3.562 123.476 119.914 0.001 0.000 2.278 258 V HA -0.308 3.824 4.120 0.020 0.000 0.251 258 V C 2.626 178.722 176.094 0.003 0.000 1.062 258 V CA 2.609 64.909 62.300 0.000 0.000 1.038 258 V CB -1.050 30.774 31.823 0.001 0.000 0.646 258 V HN 0.782 nan 8.190 nan 0.000 0.447 259 T N -1.290 113.267 114.554 0.004 0.000 2.857 259 T HA -0.185 4.178 4.350 0.020 0.000 0.266 259 T C 1.892 176.596 174.700 0.007 0.000 1.048 259 T CA 1.459 63.562 62.100 0.005 0.000 1.139 259 T CB -0.269 68.601 68.868 0.004 0.000 0.874 259 T HN 0.479 nan 8.240 nan 0.000 0.455 260 K N 0.267 120.671 120.400 0.007 0.000 2.103 260 K HA -0.042 4.290 4.320 0.020 0.000 0.207 260 K C 2.268 178.877 176.600 0.015 0.000 1.048 260 K CA 1.457 57.750 56.287 0.009 0.000 0.930 260 K CB -0.383 32.122 32.500 0.009 0.000 0.716 260 K HN 0.261 nan 8.250 nan 0.000 0.444 261 V N 0.825 120.746 119.914 0.011 0.000 2.453 261 V HA -0.180 3.952 4.120 0.020 0.000 0.247 261 V C 2.338 178.446 176.094 0.022 0.000 1.048 261 V CA 1.395 63.704 62.300 0.014 0.000 1.049 261 V CB -0.394 31.426 31.823 -0.004 0.000 0.672 261 V HN 0.281 nan 8.190 nan 0.000 0.457 262 R N 0.276 120.786 120.500 0.015 0.000 2.081 262 R HA -0.188 4.164 4.340 0.020 0.000 0.235 262 R C 2.554 178.866 176.300 0.021 0.000 1.131 262 R CA 2.116 58.226 56.100 0.017 0.000 0.960 262 R CB -0.461 29.846 30.300 0.011 0.000 0.856 262 R HN 0.686 nan 8.270 nan 0.000 0.436 263 T N -0.975 113.589 114.554 0.017 0.000 2.857 263 T HA -0.074 4.288 4.350 0.020 0.000 0.266 263 T C 1.991 176.699 174.700 0.014 0.000 1.048 263 T CA 0.958 63.065 62.100 0.011 0.000 1.139 263 T CB -0.224 68.646 68.868 0.004 0.000 0.874 263 T HN 0.218 nan 8.240 nan 0.000 0.455 264 L N 1.421 122.661 121.223 0.029 0.000 2.079 264 L HA -0.100 4.252 4.340 0.020 0.000 0.210 264 L C 3.116 180.034 176.870 0.080 0.000 1.081 264 L CA 1.668 56.538 54.840 0.050 0.000 0.752 264 L CB -0.648 41.476 42.059 0.108 0.000 0.896 264 L HN 0.455 nan 8.230 nan 0.000 0.433 265 N N 0.053 118.804 118.700 0.084 0.000 2.171 265 N HA -0.155 4.597 4.740 0.020 0.000 0.184 265 N C 1.855 177.407 175.510 0.070 0.000 1.021 265 N CA 1.360 54.469 53.050 0.099 0.000 0.854 265 N CB 0.137 38.665 38.487 0.068 0.000 0.994 265 N HN 0.307 nan 8.380 nan 0.000 0.426 266 A N 1.447 124.292 122.820 0.042 0.000 1.908 266 A HA -0.106 4.226 4.320 0.020 0.000 0.218 266 A C 2.340 179.934 177.584 0.015 0.000 1.181 266 A CA 1.024 53.079 52.037 0.029 0.000 0.627 266 A CB -0.667 18.343 19.000 0.017 0.000 0.818 266 A HN 0.353 nan 8.150 nan 0.000 0.445 267 I N -0.247 120.317 120.570 -0.009 0.000 2.179 267 I HA -0.291 3.891 4.170 0.020 0.000 0.242 267 I C 2.999 179.068 176.117 -0.080 0.000 1.088 267 I CA 1.083 62.351 61.300 -0.054 0.000 1.357 267 I CB -0.428 37.517 38.000 -0.092 0.000 1.051 267 I HN 0.355 nan 8.210 nan 0.000 0.409 268 A N 0.985 123.762 122.820 -0.072 0.000 1.873 268 A HA -0.274 4.059 4.320 0.020 0.000 0.218 268 A C 2.320 179.993 177.584 0.148 0.000 1.193 268 A CA 1.999 53.993 52.037 -0.071 0.000 0.629 268 A CB -0.628 18.440 19.000 0.114 0.000 0.826 268 A HN 0.341 nan 8.150 nan 0.000 0.447 269 K N -0.830 119.660 120.400 0.150 0.000 2.152 269 K HA -0.202 4.130 4.320 0.020 0.000 0.206 269 K C 1.928 178.597 176.600 0.115 0.000 1.048 269 K CA 1.567 57.943 56.287 0.148 0.000 0.933 269 K CB -0.275 32.281 32.500 0.094 0.000 0.721 269 K HN 0.577 nan 8.250 nan 0.000 0.447 270 N N 0.774 119.516 118.700 0.071 0.000 2.270 270 N HA -0.110 4.642 4.740 0.020 0.000 0.181 270 N C 1.529 177.076 175.510 0.062 0.000 1.016 270 N CA 0.684 53.763 53.050 0.047 0.000 0.870 270 N CB 0.143 38.638 38.487 0.014 0.000 0.979 270 N HN -0.026 nan 8.380 nan 0.000 0.431 271 I N 0.059 120.677 120.570 0.080 0.000 2.058 271 I HA -0.134 4.048 4.170 0.020 0.000 0.235 271 I C 0.990 177.206 176.117 0.165 0.000 1.053 271 I CA 1.427 62.789 61.300 0.104 0.000 1.313 271 I CB -1.145 36.905 38.000 0.083 0.000 1.039 271 I HN 0.163 nan 8.210 nan 0.000 0.396 272 L N 0.000 121.385 121.223 0.270 0.000 2.949 272 L HA 0.000 4.352 4.340 0.020 0.000 0.249 272 L CA 0.000 54.926 54.840 0.143 0.000 0.813 272 L CB 0.000 42.124 42.059 0.109 0.000 0.961 272 L HN 0.000 nan 8.230 nan 0.000 0.502