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 1jwl_1_C DATA FIRST_RESID 62 DATA SEQUENCE LLIGVATSSL ALHAPSQIVA AIKSRADQLG ASVVVSMVER SGVEACKTAV DATA SEQUENCE HNLLAQRVSG LIINYPLDDQ DAIAVEAACT NVPALFLDVS DQTPINSIIF DATA SEQUENCE SHEDGTRLGV EHLVALGHQQ IALLAGPLSS VSARLRLAGW HKYLTRNQIQ DATA SEQUENCE PIAEREGDWS AMSGFQQTMQ MLNEGIVPTA MLVANDQMAL GAMRAITESG DATA SEQUENCE LRVGADISVV GYDDTEDSSC YIPPLTTIKQ DFRLLGQTSV DRLLQLSQGQ DATA SEQUENCE AVKGNQLLPV SLVKRKTTL 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 62 L HA 0.000 nan 4.340 nan 0.000 0.249 62 L C 0.000 176.864 176.870 -0.009 0.000 1.165 62 L CA 0.000 54.835 54.840 -0.008 0.000 0.813 62 L CB 0.000 42.054 42.059 -0.007 0.000 0.961 63 L N 5.135 126.352 121.223 -0.010 0.000 2.295 63 L HA 0.586 4.926 4.340 0.000 0.000 0.281 63 L C -0.540 176.320 176.870 -0.016 0.000 1.018 63 L CA -0.377 54.456 54.840 -0.013 0.000 0.841 63 L CB 1.532 43.584 42.059 -0.012 0.000 1.218 63 L HN 0.699 nan 8.230 nan 0.000 0.424 64 I N 4.668 125.227 120.570 -0.018 0.000 2.396 64 I HA 0.226 4.396 4.170 0.000 0.000 0.289 64 I C 1.024 177.126 176.117 -0.026 0.000 1.056 64 I CA -0.138 61.149 61.300 -0.022 0.000 1.365 64 I CB 1.286 39.272 38.000 -0.022 0.000 1.407 64 I HN 0.622 nan 8.210 nan 0.000 0.509 65 G N 5.527 114.308 108.800 -0.031 0.000 2.367 65 G HA2 0.579 4.539 3.960 0.000 0.000 0.314 65 G HA3 0.579 4.539 3.960 0.000 0.000 0.314 65 G C -0.873 174.002 174.900 -0.043 0.000 1.130 65 G CA -0.297 44.782 45.100 -0.034 0.000 0.864 65 G HN 0.377 nan 8.290 nan 0.000 0.486 66 V N 1.132 121.024 119.914 -0.038 0.000 2.524 66 V HA 0.645 4.765 4.120 0.000 0.000 0.297 66 V C 0.166 176.242 176.094 -0.030 0.000 1.035 66 V CA -0.868 61.409 62.300 -0.039 0.000 0.867 66 V CB 1.395 33.201 31.823 -0.028 0.000 1.004 66 V HN 1.117 nan 8.190 nan 0.000 0.426 67 A N 3.345 126.143 122.820 -0.036 0.000 2.276 67 A HA 0.869 5.189 4.320 0.000 0.000 0.316 67 A C -0.050 177.555 177.584 0.036 0.000 1.229 67 A CA -0.317 51.711 52.037 -0.016 0.000 0.851 67 A CB 1.376 20.347 19.000 -0.049 0.000 1.165 67 A HN 0.804 nan 8.150 nan 0.000 0.513 68 T N 1.009 115.607 114.554 0.073 0.000 2.883 68 T HA 0.579 4.929 4.350 0.000 0.000 0.301 68 T C 0.167 174.967 174.700 0.168 0.000 1.158 68 T CA -0.287 61.877 62.100 0.107 0.000 1.007 68 T CB 1.130 70.021 68.868 0.040 0.000 1.186 68 T HN 0.676 nan 8.240 nan 0.000 0.499 69 S N 1.472 117.257 115.700 0.141 0.000 2.608 69 S HA 0.361 4.831 4.470 0.000 0.000 0.261 69 S C 0.401 175.036 174.600 0.059 0.000 1.314 69 S CA -0.509 57.753 58.200 0.103 0.000 0.992 69 S CB 0.829 64.007 63.200 -0.037 0.000 0.935 69 S HN 0.856 nan 8.310 nan 0.000 0.564 70 S N -0.077 115.655 115.700 0.053 0.000 2.573 70 S HA -0.010 4.460 4.470 0.000 0.000 0.297 70 S C 1.052 175.650 174.600 -0.003 0.000 1.280 70 S CA -0.341 57.878 58.200 0.031 0.000 1.061 70 S CB -0.351 62.870 63.200 0.035 0.000 0.812 70 S HN 0.548 nan 8.310 nan 0.000 0.500 71 L N 4.391 125.608 121.223 -0.009 0.000 2.465 71 L HA 0.010 4.350 4.340 0.000 0.000 0.224 71 L C 2.506 179.353 176.870 -0.039 0.000 1.145 71 L CA 0.847 55.666 54.840 -0.036 0.000 0.834 71 L CB -0.602 41.438 42.059 -0.031 0.000 0.944 71 L HN 0.865 nan 8.230 nan 0.000 0.451 72 A N -0.109 122.702 122.820 -0.016 0.000 2.172 72 A HA 0.036 4.356 4.320 0.000 0.000 0.216 72 A C 1.065 178.645 177.584 -0.006 0.000 1.154 72 A CA 0.526 52.560 52.037 -0.004 0.000 0.701 72 A CB -0.366 18.641 19.000 0.013 0.000 0.789 72 A HN 0.290 nan 8.150 nan 0.000 0.465 73 L N -1.331 119.874 121.223 -0.029 0.000 2.334 73 L HA 0.286 4.626 4.340 0.000 0.000 0.277 73 L C 1.500 178.319 176.870 -0.086 0.000 1.075 73 L CA -0.667 54.145 54.840 -0.046 0.000 0.804 73 L CB 0.769 42.778 42.059 -0.083 0.000 1.174 73 L HN 0.458 nan 8.230 nan 0.000 0.438 74 H N 3.035 122.006 119.070 -0.165 0.000 2.287 74 H HA -0.281 4.275 4.556 0.000 0.000 0.292 74 H C 1.868 176.964 175.328 -0.386 0.000 1.068 74 H CA 2.546 58.457 56.048 -0.227 0.000 1.192 74 H CB 0.158 29.806 29.762 -0.190 0.000 1.360 74 H HN 0.789 nan 8.280 nan 0.000 0.516 75 A N 0.441 122.973 122.820 -0.479 0.000 1.892 75 A HA -0.151 4.169 4.320 0.000 0.000 0.218 75 A C -0.043 177.260 177.584 -0.468 0.000 1.188 75 A CA 2.064 53.664 52.037 -0.729 0.000 0.631 75 A CB -1.628 17.253 19.000 -0.200 0.000 0.822 75 A HN 0.502 nan 8.150 nan 0.000 0.447 76 P HA -0.221 nan 4.420 nan 0.000 0.213 76 P C 2.142 179.325 177.300 -0.195 0.000 1.170 76 P CA 2.422 65.423 63.100 -0.165 0.000 0.902 76 P CB -0.291 31.342 31.700 -0.112 0.000 0.789 77 S N -0.704 114.856 115.700 -0.234 0.000 2.359 77 S HA -0.295 4.175 4.470 0.000 0.000 0.223 77 S C 2.074 176.518 174.600 -0.261 0.000 1.039 77 S CA 1.294 59.366 58.200 -0.214 0.000 1.042 77 S CB -1.607 61.469 63.200 -0.207 0.000 0.915 77 S HN 0.057 nan 8.310 nan 0.000 0.439 78 Q N 1.297 120.826 119.800 -0.450 0.000 2.096 78 Q HA -0.079 4.261 4.340 0.000 0.000 0.208 78 Q C 2.403 178.281 176.000 -0.204 0.000 0.993 78 Q CA 1.825 57.374 55.803 -0.424 0.000 0.862 78 Q CB -0.769 27.462 28.738 -0.844 0.000 0.915 78 Q HN 0.714 nan 8.270 nan 0.000 0.416 79 I N -0.236 120.228 120.570 -0.176 0.000 2.163 79 I HA -0.233 3.937 4.170 0.000 0.000 0.240 79 I C 2.390 178.489 176.117 -0.031 0.000 1.081 79 I CA 0.714 62.001 61.300 -0.022 0.000 1.353 79 I CB -0.394 37.622 38.000 0.027 0.000 1.054 79 I HN -0.028 nan 8.210 nan 0.000 0.407 80 V N 1.146 121.025 119.914 -0.058 0.000 2.324 80 V HA -0.360 3.761 4.120 0.000 0.000 0.250 80 V C 2.694 178.765 176.094 -0.039 0.000 1.060 80 V CA 2.055 64.330 62.300 -0.042 0.000 1.042 80 V CB -1.060 30.734 31.823 -0.048 0.000 0.650 80 V HN 0.520 nan 8.190 nan 0.000 0.450 81 A N 0.191 122.977 122.820 -0.057 0.000 1.842 81 A HA -0.243 4.077 4.320 0.000 0.000 0.217 81 A C 2.471 180.041 177.584 -0.023 0.000 1.206 81 A CA 2.656 54.666 52.037 -0.046 0.000 0.630 81 A CB -1.222 17.739 19.000 -0.066 0.000 0.839 81 A HN 0.645 nan 8.150 nan 0.000 0.447 82 A N -0.578 122.236 122.820 -0.010 0.000 1.986 82 A HA -0.120 4.200 4.320 0.000 0.000 0.220 82 A C 2.129 179.717 177.584 0.006 0.000 1.171 82 A CA 1.674 53.718 52.037 0.011 0.000 0.640 82 A CB -0.675 18.351 19.000 0.043 0.000 0.811 82 A HN 0.555 nan 8.150 nan 0.000 0.451 83 I N -0.621 119.949 120.570 0.000 0.000 2.110 83 I HA -0.283 3.887 4.170 0.000 0.000 0.236 83 I C 2.511 178.623 176.117 -0.008 0.000 1.068 83 I CA 1.765 63.062 61.300 -0.004 0.000 1.333 83 I CB -0.412 37.583 38.000 -0.009 0.000 1.054 83 I HN 0.294 nan 8.210 nan 0.000 0.402 84 K N 0.429 120.822 120.400 -0.013 0.000 2.034 84 K HA -0.257 4.063 4.320 0.000 0.000 0.214 84 K C 2.276 178.870 176.600 -0.010 0.000 1.051 84 K CA 2.050 58.329 56.287 -0.013 0.000 0.931 84 K CB -0.495 31.995 32.500 -0.016 0.000 0.715 84 K HN 0.263 nan 8.250 nan 0.000 0.446 85 S N 1.217 116.912 115.700 -0.009 0.000 2.427 85 S HA -0.285 4.185 4.470 0.000 0.000 0.231 85 S C 2.084 176.682 174.600 -0.004 0.000 1.045 85 S CA 2.201 60.397 58.200 -0.005 0.000 1.154 85 S CB -0.313 62.885 63.200 -0.002 0.000 1.093 85 S HN 0.285 nan 8.310 nan 0.000 0.422 86 R N 1.701 122.200 120.500 -0.002 0.000 2.139 86 R HA 0.027 4.367 4.340 0.000 0.000 0.243 86 R C 2.193 178.491 176.300 -0.005 0.000 1.145 86 R CA 2.097 58.196 56.100 -0.002 0.000 0.976 86 R CB -1.372 28.928 30.300 -0.000 0.000 0.866 86 R HN 0.461 nan 8.270 nan 0.000 0.449 87 A N 0.752 123.568 122.820 -0.006 0.000 1.858 87 A HA -0.171 4.149 4.320 0.000 0.000 0.216 87 A C 1.877 179.456 177.584 -0.007 0.000 1.190 87 A CA 1.857 53.889 52.037 -0.008 0.000 0.617 87 A CB -0.799 18.195 19.000 -0.010 0.000 0.827 87 A HN 0.460 nan 8.150 nan 0.000 0.443 88 D N -0.867 119.529 120.400 -0.007 0.000 2.133 88 D HA -0.213 4.427 4.640 0.000 0.000 0.195 88 D C 2.002 178.298 176.300 -0.005 0.000 0.997 88 D CA 1.712 55.708 54.000 -0.007 0.000 0.840 88 D CB -0.410 40.386 40.800 -0.007 0.000 0.947 88 D HN 0.710 nan 8.370 nan 0.000 0.452 89 Q N -0.127 119.670 119.800 -0.005 0.000 2.291 89 Q HA -0.065 4.275 4.340 0.000 0.000 0.206 89 Q C 1.580 177.577 176.000 -0.004 0.000 0.976 89 Q CA 0.638 56.439 55.803 -0.004 0.000 0.875 89 Q CB 0.104 28.840 28.738 -0.003 0.000 0.927 89 Q HN 0.299 nan 8.270 nan 0.000 0.450 90 L N -1.128 120.092 121.223 -0.005 0.000 2.769 90 L HA 0.309 4.649 4.340 0.000 0.000 0.240 90 L C 0.900 177.767 176.870 -0.005 0.000 1.163 90 L CA 0.239 55.076 54.840 -0.005 0.000 0.962 90 L CB 0.538 42.594 42.059 -0.005 0.000 1.258 90 L HN 0.370 nan 8.230 nan 0.000 0.513 91 G N 1.044 109.841 108.800 -0.005 0.000 2.179 91 G HA2 -0.277 3.683 3.960 0.000 0.000 0.257 91 G HA3 -0.277 3.683 3.960 0.000 0.000 0.257 91 G C 0.272 175.168 174.900 -0.006 0.000 1.010 91 G CA 0.335 45.432 45.100 -0.006 0.000 0.736 91 G HN 0.502 nan 8.290 nan 0.000 0.513 92 A N -0.524 122.292 122.820 -0.007 0.000 2.312 92 A HA 0.869 5.189 4.320 0.000 0.000 0.326 92 A C 0.522 178.100 177.584 -0.009 0.000 1.172 92 A CA 0.675 52.707 52.037 -0.008 0.000 0.821 92 A CB 1.405 20.399 19.000 -0.009 0.000 1.166 92 A HN 1.244 nan 8.150 nan 0.000 0.493 93 S N 0.286 115.980 115.700 -0.010 0.000 2.652 93 S HA 0.647 5.117 4.470 0.000 0.000 0.270 93 S C -0.604 173.988 174.600 -0.013 0.000 1.243 93 S CA -0.316 57.877 58.200 -0.011 0.000 0.999 93 S CB 0.665 63.858 63.200 -0.011 0.000 0.973 93 S HN 0.913 nan 8.310 nan 0.000 0.544 94 V N 3.114 123.019 119.914 -0.014 0.000 2.610 94 V HA 0.470 4.590 4.120 0.000 0.000 0.298 94 V C -0.586 175.497 176.094 -0.017 0.000 1.067 94 V CA -0.764 61.526 62.300 -0.017 0.000 0.894 94 V CB 1.507 33.320 31.823 -0.017 0.000 1.015 94 V HN 0.677 nan 8.190 nan 0.000 0.432 95 V N 6.996 126.899 119.914 -0.019 0.000 2.513 95 V HA 0.873 4.993 4.120 0.000 0.000 0.299 95 V C -0.558 175.523 176.094 -0.021 0.000 1.035 95 V CA -0.254 62.034 62.300 -0.019 0.000 0.889 95 V CB 2.019 33.830 31.823 -0.020 0.000 0.988 95 V HN 1.009 nan 8.190 nan 0.000 0.440 96 V N 4.191 124.093 119.914 -0.020 0.000 2.604 96 V HA 0.799 4.919 4.120 0.000 0.000 0.305 96 V C -0.456 175.629 176.094 -0.016 0.000 1.043 96 V CA -0.039 62.249 62.300 -0.019 0.000 0.888 96 V CB 1.894 33.707 31.823 -0.017 0.000 0.995 96 V HN 1.037 nan 8.190 nan 0.000 0.429 97 S N 6.548 122.238 115.700 -0.016 0.000 2.474 97 S HA 0.588 5.058 4.470 0.000 0.000 0.321 97 S C -0.444 174.155 174.600 -0.001 0.000 1.080 97 S CA -0.691 57.500 58.200 -0.014 0.000 1.106 97 S CB 0.829 64.015 63.200 -0.023 0.000 0.984 97 S HN 0.993 nan 8.310 nan 0.000 0.464 98 M N 6.062 125.666 119.600 0.007 0.000 2.146 98 M HA 0.420 4.900 4.480 0.000 0.000 0.357 98 M C -1.301 175.022 176.300 0.039 0.000 1.261 98 M CA -0.445 54.871 55.300 0.028 0.000 1.106 98 M CB 0.607 33.221 32.600 0.023 0.000 1.612 98 M HN 0.383 nan 8.290 nan 0.000 0.470 99 V N 6.338 126.299 119.914 0.079 0.000 2.364 99 V HA 0.197 4.317 4.120 0.000 0.000 0.272 99 V C 0.339 176.533 176.094 0.168 0.000 1.036 99 V CA -0.170 62.186 62.300 0.093 0.000 0.880 99 V CB 0.969 32.823 31.823 0.051 0.000 0.991 99 V HN 0.971 nan 8.190 nan 0.000 0.460 100 E N 3.126 123.394 120.200 0.114 0.000 2.175 100 E HA 0.162 4.512 4.350 0.000 0.000 0.195 100 E C 0.487 177.162 176.600 0.125 0.000 0.934 100 E CA -0.153 56.315 56.400 0.112 0.000 0.870 100 E CB 0.362 30.103 29.700 0.069 0.000 0.838 100 E HN 0.575 nan 8.360 nan 0.000 0.474 101 R N 1.544 122.105 120.500 0.102 0.000 2.640 101 R HA 0.116 4.457 4.340 0.000 0.000 0.270 101 R C 0.114 176.507 176.300 0.155 0.000 1.024 101 R CA -0.016 56.142 56.100 0.096 0.000 1.085 101 R CB 0.650 30.988 30.300 0.063 0.000 0.963 101 R HN -0.057 nan 8.270 nan 0.000 0.426 102 S N 0.871 116.656 115.700 0.142 0.000 2.537 102 S HA 0.607 5.077 4.470 0.000 0.000 0.275 102 S C -0.015 174.684 174.600 0.166 0.000 1.272 102 S CA 0.410 58.722 58.200 0.187 0.000 1.050 102 S CB 0.911 64.181 63.200 0.117 0.000 0.961 102 S HN 0.824 nan 8.310 nan 0.000 0.496 103 G N 2.275 111.210 108.800 0.226 0.000 2.317 103 G HA2 0.033 3.993 3.960 0.000 0.000 0.445 103 G HA3 0.033 3.993 3.960 0.000 0.000 0.445 103 G C 0.031 174.990 174.900 0.099 0.000 1.486 103 G CA -0.308 44.874 45.100 0.137 0.000 0.991 103 G HN 0.791 nan 8.290 nan 0.000 0.660 104 V N 0.608 120.562 119.914 0.067 0.000 2.453 104 V HA -0.039 4.082 4.120 0.000 0.000 0.247 104 V C 2.613 178.690 176.094 -0.028 0.000 1.048 104 V CA 2.361 64.674 62.300 0.023 0.000 1.049 104 V CB -0.379 31.468 31.823 0.040 0.000 0.672 104 V HN 0.717 nan 8.190 nan 0.000 0.457 105 E N 1.004 121.200 120.200 -0.008 0.000 2.058 105 E HA -0.227 4.123 4.350 0.000 0.000 0.194 105 E C 2.423 179.001 176.600 -0.035 0.000 0.997 105 E CA 1.715 58.106 56.400 -0.014 0.000 0.801 105 E CB -0.619 29.083 29.700 0.003 0.000 0.746 105 E HN 0.560 nan 8.360 nan 0.000 0.450 106 A N 0.812 123.604 122.820 -0.046 0.000 1.908 106 A HA -0.215 4.105 4.320 0.000 0.000 0.218 106 A C 2.557 180.045 177.584 -0.160 0.000 1.181 106 A CA 1.636 53.632 52.037 -0.069 0.000 0.627 106 A CB -1.091 17.886 19.000 -0.038 0.000 0.818 106 A HN 0.437 nan 8.150 nan 0.000 0.445 107 C N -0.665 118.459 119.300 -0.294 0.000 2.448 107 C HA 0.052 4.512 4.460 0.000 0.000 0.280 107 C C 2.575 177.458 174.990 -0.179 0.000 1.398 107 C CA 1.192 59.962 59.018 -0.414 0.000 1.774 107 C CB -1.234 26.118 27.740 -0.648 0.000 1.888 107 C HN 0.590 nan 8.230 nan 0.000 0.519 108 K N -0.232 120.108 120.400 -0.099 0.000 2.044 108 K HA -0.059 4.261 4.320 0.000 0.000 0.204 108 K C 2.084 178.686 176.600 0.004 0.000 1.049 108 K CA 1.758 58.023 56.287 -0.037 0.000 0.945 108 K CB -0.436 32.048 32.500 -0.027 0.000 0.724 108 K HN 0.423 nan 8.250 nan 0.000 0.440 109 T N 1.549 116.107 114.554 0.007 0.000 2.653 109 T HA -0.250 4.100 4.350 0.000 0.000 0.268 109 T C 1.965 176.688 174.700 0.039 0.000 1.035 109 T CA 1.737 63.870 62.100 0.056 0.000 1.154 109 T CB -0.370 68.509 68.868 0.019 0.000 0.862 109 T HN 0.347 nan 8.240 nan 0.000 0.441 110 A N 0.886 123.693 122.820 -0.022 0.000 1.883 110 A HA -0.098 4.222 4.320 0.000 0.000 0.217 110 A C 2.607 180.183 177.584 -0.014 0.000 1.186 110 A CA 1.806 53.821 52.037 -0.036 0.000 0.624 110 A CB -1.096 17.855 19.000 -0.081 0.000 0.822 110 A HN 0.380 nan 8.150 nan 0.000 0.444 111 V N -0.368 119.540 119.914 -0.011 0.000 2.490 111 V HA -0.284 3.836 4.120 0.000 0.000 0.250 111 V C 2.356 178.491 176.094 0.069 0.000 1.061 111 V CA 2.181 64.484 62.300 0.005 0.000 1.064 111 V CB -1.159 30.661 31.823 -0.006 0.000 0.670 111 V HN 0.822 nan 8.190 nan 0.000 0.461 112 H N 0.633 119.683 119.070 -0.034 0.000 2.293 112 H HA -0.163 4.393 4.556 0.000 0.000 0.300 112 H C 2.345 177.659 175.328 -0.023 0.000 1.082 112 H CA 1.669 57.703 56.048 -0.024 0.000 1.308 112 H CB 0.276 30.025 29.762 -0.022 0.000 1.375 112 H HN 0.399 nan 8.280 nan 0.000 0.495 113 N N 0.688 119.361 118.700 -0.045 0.000 2.166 113 N HA -0.129 4.611 4.740 0.000 0.000 0.186 113 N C 2.013 177.492 175.510 -0.051 0.000 1.019 113 N CA 0.546 53.526 53.050 -0.116 0.000 0.856 113 N CB -0.309 38.119 38.487 -0.097 0.000 0.993 113 N HN 0.265 nan 8.380 nan 0.000 0.426 114 L N 0.631 121.842 121.223 -0.021 0.000 2.083 114 L HA -0.057 4.283 4.340 0.000 0.000 0.209 114 L C 1.988 178.855 176.870 -0.005 0.000 1.083 114 L CA 0.914 55.744 54.840 -0.018 0.000 0.752 114 L CB -0.657 41.390 42.059 -0.021 0.000 0.899 114 L HN 0.081 nan 8.230 nan 0.000 0.433 115 L N -0.956 120.279 121.223 0.020 0.000 2.056 115 L HA -0.071 4.269 4.340 0.000 0.000 0.207 115 L C 2.612 179.498 176.870 0.026 0.000 1.078 115 L CA 1.860 56.721 54.840 0.035 0.000 0.749 115 L CB -1.387 40.718 42.059 0.077 0.000 0.901 115 L HN 0.239 nan 8.230 nan 0.000 0.433 116 A N -1.133 121.697 122.820 0.016 0.000 1.948 116 A HA -0.268 4.052 4.320 0.000 0.000 0.220 116 A C 1.993 179.567 177.584 -0.017 0.000 1.177 116 A CA 1.581 53.610 52.037 -0.013 0.000 0.636 116 A CB -0.576 18.376 19.000 -0.081 0.000 0.815 116 A HN 0.603 nan 8.150 nan 0.000 0.449 117 Q N -0.896 118.892 119.800 -0.021 0.000 2.387 117 Q HA 0.059 4.399 4.340 0.000 0.000 0.211 117 Q C -0.397 175.597 176.000 -0.011 0.000 0.952 117 Q CA -0.359 55.432 55.803 -0.019 0.000 0.957 117 Q CB 0.121 28.845 28.738 -0.023 0.000 1.002 117 Q HN 0.358 nan 8.270 nan 0.000 0.502 118 R N 0.118 120.615 120.500 -0.005 0.000 3.225 118 R HA -0.156 4.184 4.340 0.000 0.000 0.245 118 R C -0.180 176.117 176.300 -0.005 0.000 0.928 118 R CA 0.641 56.740 56.100 -0.002 0.000 0.632 118 R CB -2.780 27.519 30.300 -0.002 0.000 1.038 118 R HN 0.289 nan 8.270 nan 0.000 0.461 119 V N -1.477 118.432 119.914 -0.007 0.000 3.096 119 V HA 0.230 4.350 4.120 0.000 0.000 0.306 119 V C 1.644 177.732 176.094 -0.010 0.000 1.088 119 V CA 0.352 62.645 62.300 -0.011 0.000 1.129 119 V CB 1.777 33.590 31.823 -0.017 0.000 1.014 119 V HN 0.413 nan 8.190 nan 0.000 0.486 120 S N 0.658 116.351 115.700 -0.011 0.000 2.575 120 S HA 0.531 5.001 4.470 0.000 0.000 0.215 120 S C 0.704 175.297 174.600 -0.011 0.000 0.966 120 S CA 0.211 58.406 58.200 -0.009 0.000 0.911 120 S CB -0.373 62.822 63.200 -0.008 0.000 0.780 120 S HN 1.982 nan 8.310 nan 0.000 0.514 121 G N 0.269 109.058 108.800 -0.018 0.000 2.556 121 G HA2 0.499 4.459 3.960 0.000 0.000 0.294 121 G HA3 0.499 4.459 3.960 0.000 0.000 0.294 121 G C -1.850 173.026 174.900 -0.041 0.000 1.516 121 G CA -0.945 44.139 45.100 -0.025 0.000 0.824 121 G HN 0.230 nan 8.290 nan 0.000 0.535 122 L N 0.798 121.984 121.223 -0.063 0.000 2.342 122 L HA 0.665 5.005 4.340 0.000 0.000 0.271 122 L C -0.411 176.377 176.870 -0.138 0.000 1.008 122 L CA -1.086 53.697 54.840 -0.095 0.000 0.818 122 L CB 2.296 44.287 42.059 -0.114 0.000 1.296 122 L HN 0.358 nan 8.230 nan 0.000 0.427 123 I N 3.914 124.402 120.570 -0.136 0.000 2.439 123 I HA 0.325 4.496 4.170 0.000 0.000 0.285 123 I C -0.630 175.383 176.117 -0.173 0.000 1.021 123 I CA -0.505 60.705 61.300 -0.150 0.000 1.091 123 I CB 2.132 40.085 38.000 -0.080 0.000 1.242 123 I HN 0.330 nan 8.210 nan 0.000 0.439 124 I N 5.500 125.895 120.570 -0.291 0.000 2.337 124 I HA 0.191 4.361 4.170 0.000 0.000 0.285 124 I C 0.190 176.284 176.117 -0.038 0.000 1.041 124 I CA -0.051 61.119 61.300 -0.218 0.000 1.199 124 I CB 0.771 38.503 38.000 -0.446 0.000 1.370 124 I HN 0.653 nan 8.210 nan 0.000 0.470 125 N N 6.808 125.534 118.700 0.044 0.000 3.194 125 N HA 0.195 4.935 4.740 0.000 0.000 0.271 125 N C -1.444 174.164 175.510 0.164 0.000 1.308 125 N CA -0.291 52.813 53.050 0.090 0.000 1.042 125 N CB 0.514 39.033 38.487 0.053 0.000 1.310 125 N HN 0.504 nan 8.380 nan 0.000 0.502 126 Y N 1.895 122.232 120.300 0.062 0.000 2.479 126 Y HA 0.408 4.958 4.550 0.000 0.000 0.338 126 Y C -2.573 173.394 175.900 0.111 0.000 1.055 126 Y CA -1.973 56.172 58.100 0.075 0.000 1.023 126 Y CB 2.014 40.512 38.460 0.063 0.000 1.287 126 Y HN 0.263 nan 8.280 nan 0.000 0.447 127 P HA 0.117 nan 4.420 nan 0.000 0.265 127 P C -1.297 176.105 177.300 0.171 0.000 1.222 127 P CA 0.281 63.368 63.100 -0.021 0.000 0.767 127 P CB 0.934 32.551 31.700 -0.139 0.000 0.801 128 L N 4.215 125.553 121.223 0.192 0.000 2.408 128 L HA 0.435 4.775 4.340 0.000 0.000 0.268 128 L C 0.166 177.087 176.870 0.084 0.000 0.986 128 L CA -0.480 54.473 54.840 0.188 0.000 0.820 128 L CB 1.598 43.800 42.059 0.238 0.000 1.303 128 L HN 0.216 nan 8.230 nan 0.000 0.411 129 D N 1.173 121.611 120.400 0.063 0.000 2.313 129 D HA 0.128 4.768 4.640 0.000 0.000 0.247 129 D C 0.656 176.951 176.300 -0.009 0.000 1.094 129 D CA -0.187 53.826 54.000 0.022 0.000 0.925 129 D CB 1.032 41.846 40.800 0.023 0.000 1.188 129 D HN 0.475 nan 8.370 nan 0.000 0.430 130 D N 0.717 121.100 120.400 -0.029 0.000 2.230 130 D HA -0.241 4.399 4.640 0.000 0.000 0.189 130 D C 1.792 178.055 176.300 -0.062 0.000 1.006 130 D CA 1.734 55.700 54.000 -0.057 0.000 0.853 130 D CB 0.015 40.789 40.800 -0.043 0.000 0.959 130 D HN 0.498 nan 8.370 nan 0.000 0.449 131 Q N -0.168 119.611 119.800 -0.035 0.000 2.084 131 Q HA -0.135 4.205 4.340 0.000 0.000 0.202 131 Q C 1.776 177.762 176.000 -0.022 0.000 0.978 131 Q CA 1.112 56.898 55.803 -0.029 0.000 0.844 131 Q CB -0.038 28.691 28.738 -0.015 0.000 0.898 131 Q HN 0.344 nan 8.270 nan 0.000 0.426 132 D N 0.688 121.085 120.400 -0.005 0.000 2.104 132 D HA -0.160 4.480 4.640 0.000 0.000 0.194 132 D C 1.821 178.131 176.300 0.016 0.000 0.994 132 D CA 1.446 55.457 54.000 0.019 0.000 0.830 132 D CB -0.211 40.618 40.800 0.048 0.000 0.959 132 D HN 0.260 nan 8.370 nan 0.000 0.452 133 A N 0.832 123.632 122.820 -0.035 0.000 1.908 133 A HA -0.157 4.163 4.320 0.000 0.000 0.218 133 A C 2.409 179.885 177.584 -0.180 0.000 1.181 133 A CA 0.991 52.937 52.037 -0.152 0.000 0.627 133 A CB -0.738 18.046 19.000 -0.361 0.000 0.818 133 A HN 0.223 nan 8.150 nan 0.000 0.445 134 I N -0.439 120.051 120.570 -0.134 0.000 2.361 134 I HA -0.261 3.909 4.170 0.000 0.000 0.251 134 I C 2.922 179.029 176.117 -0.016 0.000 1.133 134 I CA 0.919 62.167 61.300 -0.086 0.000 1.413 134 I CB -0.343 37.617 38.000 -0.066 0.000 1.073 134 I HN 0.384 nan 8.210 nan 0.000 0.424 135 A N 0.524 123.345 122.820 0.000 0.000 1.873 135 A HA -0.128 4.192 4.320 0.000 0.000 0.215 135 A C 2.441 180.053 177.584 0.048 0.000 1.186 135 A CA 1.483 53.531 52.037 0.018 0.000 0.616 135 A CB -0.900 18.108 19.000 0.013 0.000 0.823 135 A HN 0.203 nan 8.150 nan 0.000 0.442 136 V N 0.477 120.444 119.914 0.088 0.000 2.255 136 V HA -0.297 3.823 4.120 0.000 0.000 0.247 136 V C 2.656 178.860 176.094 0.184 0.000 1.051 136 V CA 2.600 64.985 62.300 0.142 0.000 1.018 136 V CB -0.835 31.133 31.823 0.243 0.000 0.641 136 V HN 0.812 nan 8.190 nan 0.000 0.445 137 E N 1.207 121.565 120.200 0.263 0.000 2.086 137 E HA -0.280 4.070 4.350 0.000 0.000 0.200 137 E C 1.998 178.671 176.600 0.121 0.000 1.012 137 E CA 2.303 58.855 56.400 0.253 0.000 0.812 137 E CB -0.602 29.187 29.700 0.148 0.000 0.743 137 E HN 0.523 nan 8.360 nan 0.000 0.453 138 A N 0.839 123.701 122.820 0.071 0.000 1.877 138 A HA 0.032 4.352 4.320 0.000 0.000 0.216 138 A C 2.512 180.113 177.584 0.030 0.000 1.186 138 A CA 2.183 54.243 52.037 0.039 0.000 0.620 138 A CB -1.169 17.843 19.000 0.020 0.000 0.822 138 A HN 0.479 nan 8.150 nan 0.000 0.443 139 A N -1.119 121.718 122.820 0.027 0.000 2.076 139 A HA -0.106 4.214 4.320 0.000 0.000 0.220 139 A C 1.314 178.905 177.584 0.012 0.000 1.160 139 A CA 1.113 53.154 52.037 0.006 0.000 0.653 139 A CB -1.259 17.738 19.000 -0.006 0.000 0.801 139 A HN 0.552 nan 8.150 nan 0.000 0.455 140 C N 2.406 121.724 119.300 0.031 0.000 2.773 140 C HA 0.224 4.684 4.460 0.000 0.000 0.442 140 C C 0.858 175.860 174.990 0.021 0.000 1.028 140 C CA -0.460 58.573 59.018 0.025 0.000 1.164 140 C CB -2.412 25.348 27.740 0.033 0.000 1.593 140 C HN 0.457 nan 8.230 nan 0.000 0.557 141 T N 4.497 119.059 114.554 0.013 0.000 2.669 141 T HA -0.067 4.283 4.350 0.000 0.000 0.245 141 T C 1.423 176.130 174.700 0.012 0.000 1.053 141 T CA 0.974 63.080 62.100 0.010 0.000 1.387 141 T CB -0.437 68.436 68.868 0.008 0.000 1.045 141 T HN 0.895 nan 8.240 nan 0.000 0.531 142 N N 0.149 118.857 118.700 0.013 0.000 2.811 142 N HA -0.223 4.517 4.740 0.000 0.000 0.211 142 N C 0.280 175.798 175.510 0.012 0.000 0.990 142 N CA 1.723 54.780 53.050 0.012 0.000 1.362 142 N CB -1.339 37.153 38.487 0.009 0.000 0.940 142 N HN 0.611 nan 8.380 nan 0.000 0.572 143 V N 0.991 120.912 119.914 0.011 0.000 2.649 143 V HA 0.601 4.721 4.120 0.000 0.000 0.292 143 V C -1.807 174.294 176.094 0.010 0.000 1.055 143 V CA -1.246 61.058 62.300 0.007 0.000 1.023 143 V CB 0.881 32.704 31.823 0.001 0.000 0.992 143 V HN 0.126 nan 8.190 nan 0.000 0.480 144 P HA 0.429 nan 4.420 nan 0.000 0.271 144 P C -0.553 176.745 177.300 -0.004 0.000 1.216 144 P CA 0.101 63.209 63.100 0.013 0.000 0.776 144 P CB 1.311 33.016 31.700 0.009 0.000 0.881 145 A N 3.109 125.937 122.820 0.012 0.000 2.393 145 A HA 0.634 4.954 4.320 0.000 0.000 0.306 145 A C -1.450 176.112 177.584 -0.037 0.000 1.050 145 A CA -0.677 51.319 52.037 -0.068 0.000 0.724 145 A CB 1.214 20.164 19.000 -0.084 0.000 1.248 145 A HN 0.505 nan 8.150 nan 0.000 0.424 146 L N 1.956 123.083 121.223 -0.160 0.000 2.362 146 L HA 0.836 5.176 4.340 0.000 0.000 0.275 146 L C -1.618 175.135 176.870 -0.194 0.000 0.998 146 L CA -0.494 54.320 54.840 -0.043 0.000 0.820 146 L CB 1.070 43.113 42.059 -0.027 0.000 1.270 146 L HN 0.569 nan 8.230 nan 0.000 0.415 147 F N 4.900 124.864 119.950 0.022 0.000 2.450 147 F HA 0.479 5.006 4.527 0.000 0.000 0.332 147 F C 0.794 176.613 175.800 0.033 0.000 1.093 147 F CA -0.504 57.517 58.000 0.035 0.000 1.003 147 F CB 1.432 40.456 39.000 0.040 0.000 1.151 147 F HN 0.331 nan 8.300 nan 0.000 0.474 148 L N 0.514 121.846 121.223 0.182 0.000 2.878 148 L HA 0.246 4.587 4.340 0.000 0.000 0.253 148 L C -0.171 176.787 176.870 0.147 0.000 1.135 148 L CA 0.357 55.274 54.840 0.128 0.000 0.943 148 L CB 0.399 42.509 42.059 0.084 0.000 1.307 148 L HN 0.486 nan 8.230 nan 0.000 0.545 149 D N 1.373 121.882 120.400 0.181 0.000 2.613 149 D HA 0.365 5.005 4.640 0.000 0.000 0.312 149 D C -0.585 175.807 176.300 0.152 0.000 1.202 149 D CA 0.098 54.187 54.000 0.148 0.000 0.825 149 D CB 0.653 41.522 40.800 0.115 0.000 1.113 149 D HN -0.024 nan 8.370 nan 0.000 0.502 150 V N -1.654 118.338 119.914 0.130 0.000 3.156 150 V HA 0.745 4.865 4.120 0.000 0.000 0.310 150 V C 0.040 176.163 176.094 0.047 0.000 1.234 150 V CA -0.970 61.373 62.300 0.072 0.000 1.065 150 V CB 1.377 33.213 31.823 0.022 0.000 1.088 150 V HN 0.095 nan 8.190 nan 0.000 0.451 151 S N 0.133 115.841 115.700 0.012 0.000 2.632 151 S HA 0.276 4.746 4.470 0.000 0.000 0.271 151 S C 0.824 175.450 174.600 0.044 0.000 1.260 151 S CA 0.274 58.483 58.200 0.015 0.000 1.010 151 S CB 1.104 64.296 63.200 -0.012 0.000 0.965 151 S HN 1.075 nan 8.310 nan 0.000 0.534 152 D N 2.196 122.655 120.400 0.098 0.000 2.351 152 D HA -0.139 4.501 4.640 0.000 0.000 0.216 152 D C 1.242 177.572 176.300 0.050 0.000 0.968 152 D CA 1.082 55.138 54.000 0.093 0.000 0.899 152 D CB -0.295 40.590 40.800 0.143 0.000 0.907 152 D HN 0.698 nan 8.370 nan 0.000 0.514 153 Q N -0.172 119.650 119.800 0.035 0.000 2.424 153 Q HA 0.077 4.417 4.340 0.000 0.000 0.204 153 Q C 0.078 176.070 176.000 -0.012 0.000 0.933 153 Q CA 0.290 56.101 55.803 0.014 0.000 0.929 153 Q CB 0.390 29.136 28.738 0.013 0.000 1.037 153 Q HN 0.156 nan 8.270 nan 0.000 0.511 154 T N 3.809 118.346 114.554 -0.029 0.000 2.888 154 T HA 0.068 4.418 4.350 0.000 0.000 0.301 154 T C -2.146 172.513 174.700 -0.069 0.000 1.001 154 T CA -0.952 61.107 62.100 -0.068 0.000 1.147 154 T CB 0.771 69.568 68.868 -0.119 0.000 0.931 154 T HN 0.082 nan 8.240 nan 0.000 0.541 155 P HA 0.216 nan 4.420 nan 0.000 0.232 155 P C -0.453 176.806 177.300 -0.067 0.000 1.738 155 P CA 0.050 63.119 63.100 -0.052 0.000 0.948 155 P CB -0.809 30.866 31.700 -0.041 0.000 1.943 156 I N -2.827 117.696 120.570 -0.078 0.000 3.354 156 I HA 0.491 4.661 4.170 0.000 0.000 0.316 156 I C -0.551 175.579 176.117 0.023 0.000 1.182 156 I CA -1.617 59.645 61.300 -0.063 0.000 0.942 156 I CB 1.368 39.216 38.000 -0.252 0.000 1.299 156 I HN -0.284 nan 8.210 nan 0.000 0.473 157 N N 2.294 121.064 118.700 0.116 0.000 2.520 157 N HA 0.454 5.194 4.740 0.000 0.000 0.273 157 N C -0.802 174.824 175.510 0.194 0.000 1.155 157 N CA 0.068 53.197 53.050 0.130 0.000 0.967 157 N CB 1.270 39.834 38.487 0.129 0.000 1.092 157 N HN 0.802 nan 8.380 nan 0.000 0.457 158 S N 0.752 116.524 115.700 0.120 0.000 2.565 158 S HA 0.592 5.062 4.470 0.000 0.000 0.274 158 S C -1.019 173.616 174.600 0.060 0.000 1.144 158 S CA -0.960 57.319 58.200 0.131 0.000 0.849 158 S CB 0.935 64.214 63.200 0.131 0.000 1.103 158 S HN 0.372 nan 8.310 nan 0.000 0.455 159 I N 2.630 123.225 120.570 0.041 0.000 2.499 159 I HA 0.663 4.833 4.170 0.000 0.000 0.288 159 I C -0.777 175.315 176.117 -0.041 0.000 1.048 159 I CA -0.910 60.372 61.300 -0.029 0.000 1.062 159 I CB 1.754 39.713 38.000 -0.069 0.000 1.238 159 I HN 0.909 nan 8.210 nan 0.000 0.426 160 I N 1.050 121.576 120.570 -0.074 0.000 2.918 160 I HA 0.536 4.707 4.170 0.000 0.000 0.301 160 I C -1.362 174.702 176.117 -0.088 0.000 1.312 160 I CA -0.792 60.489 61.300 -0.032 0.000 1.007 160 I CB 2.217 40.278 38.000 0.101 0.000 1.281 160 I HN 0.203 nan 8.210 nan 0.000 0.440 161 F N 1.918 121.903 119.950 0.057 0.000 2.459 161 F HA 0.234 4.761 4.527 0.000 0.000 0.346 161 F C 1.481 177.308 175.800 0.044 0.000 1.128 161 F CA 0.169 58.188 58.000 0.031 0.000 1.268 161 F CB 1.177 40.191 39.000 0.022 0.000 1.161 161 F HN 0.585 nan 8.300 nan 0.000 0.583 162 S N 2.064 117.865 115.700 0.168 0.000 2.686 162 S HA 0.003 4.473 4.470 0.000 0.000 0.324 162 S C 1.124 175.717 174.600 -0.011 0.000 1.172 162 S CA -0.608 57.584 58.200 -0.013 0.000 1.127 162 S CB -0.865 62.309 63.200 -0.042 0.000 1.338 162 S HN 0.682 nan 8.310 nan 0.000 0.547 163 H N 2.367 121.511 119.070 0.124 0.000 2.456 163 H HA 0.022 4.578 4.556 0.000 0.000 0.296 163 H C 1.714 177.079 175.328 0.063 0.000 1.079 163 H CA 1.590 57.691 56.048 0.087 0.000 1.322 163 H CB -0.206 29.557 29.762 0.002 0.000 1.388 163 H HN 0.609 nan 8.280 nan 0.000 0.538 164 E N 0.727 120.717 120.200 -0.351 0.000 2.031 164 E HA -0.156 4.194 4.350 0.000 0.000 0.193 164 E C 1.664 178.214 176.600 -0.083 0.000 0.994 164 E CA 1.536 57.892 56.400 -0.072 0.000 0.800 164 E CB -0.119 29.523 29.700 -0.096 0.000 0.752 164 E HN 0.538 nan 8.360 nan 0.000 0.447 165 D N -0.877 119.472 120.400 -0.085 0.000 2.144 165 D HA -0.085 4.555 4.640 0.000 0.000 0.200 165 D C 1.818 178.080 176.300 -0.064 0.000 0.978 165 D CA 1.241 55.190 54.000 -0.084 0.000 0.833 165 D CB -0.332 40.440 40.800 -0.047 0.000 0.961 165 D HN 0.346 nan 8.370 nan 0.000 0.470 166 G N 0.879 109.695 108.800 0.026 0.000 2.404 166 G HA2 -0.252 3.708 3.960 0.000 0.000 0.215 166 G HA3 -0.252 3.708 3.960 0.000 0.000 0.215 166 G C 1.763 176.771 174.900 0.179 0.000 1.174 166 G CA 1.904 47.064 45.100 0.100 0.000 0.780 166 G HN 0.362 nan 8.290 nan 0.000 0.537 167 T N -0.992 113.656 114.554 0.156 0.000 2.867 167 T HA -0.039 4.311 4.350 0.000 0.000 0.268 167 T C 2.212 176.956 174.700 0.073 0.000 1.057 167 T CA 1.219 63.441 62.100 0.204 0.000 1.136 167 T CB -0.147 68.770 68.868 0.081 0.000 0.874 167 T HN 0.289 nan 8.240 nan 0.000 0.466 168 R N 0.212 120.523 120.500 -0.315 0.000 2.070 168 R HA -0.014 4.326 4.340 0.000 0.000 0.232 168 R C 2.337 178.545 176.300 -0.154 0.000 1.138 168 R CA 1.115 56.866 56.100 -0.582 0.000 0.936 168 R CB -0.570 29.177 30.300 -0.921 0.000 0.839 168 R HN 0.266 nan 8.270 nan 0.000 0.429 169 L N 0.429 121.596 121.223 -0.094 0.000 2.051 169 L HA -0.158 4.182 4.340 0.000 0.000 0.214 169 L C 2.347 179.249 176.870 0.053 0.000 1.076 169 L CA 2.329 57.156 54.840 -0.022 0.000 0.758 169 L CB -1.332 40.699 42.059 -0.047 0.000 0.890 169 L HN 0.450 nan 8.230 nan 0.000 0.433 170 G N -1.953 106.911 108.800 0.106 0.000 2.394 170 G HA2 -0.132 3.828 3.960 0.000 0.000 0.214 170 G HA3 -0.132 3.828 3.960 0.000 0.000 0.214 170 G C 1.644 176.637 174.900 0.154 0.000 1.176 170 G CA 0.853 46.052 45.100 0.165 0.000 0.786 170 G HN 0.285 nan 8.290 nan 0.000 0.533 171 V N 0.808 120.811 119.914 0.149 0.000 2.307 171 V HA -0.145 3.975 4.120 0.000 0.000 0.245 171 V C 2.621 178.784 176.094 0.114 0.000 1.045 171 V CA 2.103 64.478 62.300 0.124 0.000 1.024 171 V CB -0.530 31.405 31.823 0.187 0.000 0.651 171 V HN 0.438 nan 8.190 nan 0.000 0.449 172 E N -0.788 119.475 120.200 0.106 0.000 2.204 172 E HA -0.250 4.100 4.350 0.000 0.000 0.195 172 E C 2.099 178.769 176.600 0.117 0.000 0.990 172 E CA 1.266 57.726 56.400 0.100 0.000 0.821 172 E CB -0.155 29.591 29.700 0.077 0.000 0.750 172 E HN 0.747 nan 8.360 nan 0.000 0.477 173 H N 0.729 119.822 119.070 0.039 0.000 2.333 173 H HA -0.010 4.546 4.556 0.000 0.000 0.302 173 H C 1.936 177.306 175.328 0.070 0.000 1.075 173 H CA 1.330 57.402 56.048 0.041 0.000 1.348 173 H CB -0.132 29.647 29.762 0.028 0.000 1.393 173 H HN 0.035 nan 8.280 nan 0.000 0.509 174 L N -0.574 120.670 121.223 0.034 0.000 2.046 174 L HA -0.154 4.186 4.340 0.000 0.000 0.208 174 L C 2.497 179.423 176.870 0.092 0.000 1.077 174 L CA 1.027 55.890 54.840 0.038 0.000 0.747 174 L CB -0.352 41.712 42.059 0.010 0.000 0.896 174 L HN 0.214 nan 8.230 nan 0.000 0.432 175 V N -0.038 119.909 119.914 0.056 0.000 2.358 175 V HA -0.242 3.878 4.120 0.000 0.000 0.246 175 V C 2.714 178.806 176.094 -0.002 0.000 1.047 175 V CA 1.695 64.020 62.300 0.042 0.000 1.035 175 V CB -0.758 31.097 31.823 0.054 0.000 0.658 175 V HN 0.474 nan 8.190 nan 0.000 0.452 176 A N -0.510 122.302 122.820 -0.013 0.000 2.024 176 A HA -0.147 4.173 4.320 0.000 0.000 0.220 176 A C 1.977 179.513 177.584 -0.079 0.000 1.164 176 A CA 1.483 53.501 52.037 -0.032 0.000 0.643 176 A CB -0.427 18.566 19.000 -0.012 0.000 0.806 176 A HN 0.422 nan 8.150 nan 0.000 0.451 177 L N -1.402 119.749 121.223 -0.120 0.000 2.554 177 L HA 0.207 4.547 4.340 0.000 0.000 0.226 177 L C 1.726 178.445 176.870 -0.252 0.000 1.137 177 L CA 1.171 55.911 54.840 -0.166 0.000 0.863 177 L CB -0.775 41.209 42.059 -0.125 0.000 0.985 177 L HN 0.680 nan 8.230 nan 0.000 0.451 178 G N -1.497 107.196 108.800 -0.178 0.000 2.132 178 G HA2 -0.241 3.719 3.960 0.000 0.000 0.234 178 G HA3 -0.241 3.719 3.960 0.000 0.000 0.234 178 G C 0.354 175.123 174.900 -0.219 0.000 0.989 178 G CA -0.208 44.784 45.100 -0.181 0.000 0.676 178 G HN 0.402 nan 8.290 nan 0.000 0.522 179 H N 0.035 119.077 119.070 -0.047 0.000 2.652 179 H HA 0.394 4.950 4.556 0.000 0.000 0.349 179 H C 1.178 176.489 175.328 -0.028 0.000 1.099 179 H CA 0.732 56.756 56.048 -0.041 0.000 1.417 179 H CB 1.192 30.923 29.762 -0.052 0.000 1.457 179 H HN 0.509 nan 8.280 nan 0.000 0.568 180 Q N 0.642 120.499 119.800 0.094 0.000 2.360 180 Q HA 0.057 4.397 4.340 0.000 0.000 0.261 180 Q C -0.067 175.956 176.000 0.039 0.000 0.802 180 Q CA -0.033 55.800 55.803 0.050 0.000 0.983 180 Q CB 1.124 29.876 28.738 0.023 0.000 1.211 180 Q HN 0.491 nan 8.270 nan 0.000 0.523 181 Q N 1.534 121.362 119.800 0.046 0.000 2.844 181 Q HA 0.316 4.656 4.340 0.000 0.000 0.235 181 Q C -0.583 175.414 176.000 -0.006 0.000 1.336 181 Q CA 0.390 56.204 55.803 0.019 0.000 1.026 181 Q CB 0.196 28.947 28.738 0.021 0.000 1.513 181 Q HN 0.336 nan 8.270 nan 0.000 0.577 182 I N 0.612 121.165 120.570 -0.028 0.000 2.460 182 I HA 0.578 4.748 4.170 0.000 0.000 0.298 182 I C 0.050 176.107 176.117 -0.099 0.000 0.989 182 I CA -0.905 60.344 61.300 -0.084 0.000 1.173 182 I CB 1.800 39.739 38.000 -0.102 0.000 1.338 182 I HN 0.284 nan 8.210 nan 0.000 0.456 183 A N 6.761 129.497 122.820 -0.140 0.000 2.354 183 A HA 0.925 5.245 4.320 0.000 0.000 0.321 183 A C -0.972 176.478 177.584 -0.223 0.000 1.125 183 A CA -0.593 51.362 52.037 -0.137 0.000 0.799 183 A CB 1.269 20.205 19.000 -0.108 0.000 1.293 183 A HN 0.658 nan 8.150 nan 0.000 0.452 184 L N 1.090 122.193 121.223 -0.200 0.000 2.385 184 L HA 0.528 4.868 4.340 0.000 0.000 0.273 184 L C -1.305 175.475 176.870 -0.150 0.000 0.990 184 L CA -0.774 53.889 54.840 -0.296 0.000 0.821 184 L CB 1.937 43.844 42.059 -0.254 0.000 1.279 184 L HN 0.572 nan 8.230 nan 0.000 0.412 185 L N 3.409 124.550 121.223 -0.138 0.000 2.366 185 L HA 0.722 5.062 4.340 0.000 0.000 0.266 185 L C -0.095 176.852 176.870 0.128 0.000 1.010 185 L CA -0.234 54.599 54.840 -0.012 0.000 0.879 185 L CB 1.005 43.052 42.059 -0.020 0.000 1.228 185 L HN 0.664 nan 8.230 nan 0.000 0.439 186 A N 3.022 125.920 122.820 0.130 0.000 2.282 186 A HA 0.817 5.137 4.320 0.000 0.000 0.319 186 A C 0.645 178.137 177.584 -0.152 0.000 1.121 186 A CA -0.009 52.096 52.037 0.113 0.000 0.836 186 A CB 0.521 19.578 19.000 0.096 0.000 1.146 186 A HN 0.814 nan 8.150 nan 0.000 0.494 187 G N 0.244 108.817 108.800 -0.379 0.000 2.647 187 G HA2 0.445 4.405 3.960 0.000 0.000 0.271 187 G HA3 0.445 4.405 3.960 0.000 0.000 0.271 187 G C -2.353 172.148 174.900 -0.664 0.000 1.300 187 G CA -0.945 43.593 45.100 -0.938 0.000 0.997 187 G HN 0.609 nan 8.290 nan 0.000 0.533 188 P HA 0.046 nan 4.420 nan 0.000 0.267 188 P C 0.574 177.723 177.300 -0.252 0.000 1.205 188 P CA -0.422 62.441 63.100 -0.396 0.000 0.765 188 P CB 1.224 32.710 31.700 -0.357 0.000 0.828 189 L N 3.528 124.658 121.223 -0.155 0.000 2.549 189 L HA -0.130 4.210 4.340 0.000 0.000 0.230 189 L C 2.314 179.147 176.870 -0.061 0.000 1.162 189 L CA 1.734 56.517 54.840 -0.095 0.000 0.834 189 L CB -1.715 40.306 42.059 -0.062 0.000 0.947 189 L HN 0.440 nan 8.230 nan 0.000 0.452 190 S N -3.715 111.950 115.700 -0.058 0.000 2.562 190 S HA 0.046 4.516 4.470 0.000 0.000 0.221 190 S C 1.132 175.728 174.600 -0.007 0.000 0.975 190 S CA 0.138 58.325 58.200 -0.022 0.000 0.918 190 S CB -0.176 63.017 63.200 -0.013 0.000 0.772 190 S HN 0.302 nan 8.310 nan 0.000 0.531 191 S N 0.915 116.612 115.700 -0.006 0.000 2.422 191 S HA 0.430 4.900 4.470 0.000 0.000 0.308 191 S C 1.150 175.772 174.600 0.038 0.000 1.097 191 S CA -0.732 57.503 58.200 0.059 0.000 1.099 191 S CB 0.878 64.213 63.200 0.224 0.000 0.976 191 S HN 0.150 nan 8.310 nan 0.000 0.471 192 V N 5.212 125.143 119.914 0.029 0.000 2.250 192 V HA -0.186 3.934 4.120 0.000 0.000 0.253 192 V C 2.729 178.814 176.094 -0.015 0.000 1.065 192 V CA 2.594 64.896 62.300 0.003 0.000 1.039 192 V CB -1.143 30.692 31.823 0.020 0.000 0.647 192 V HN 0.919 nan 8.190 nan 0.000 0.446 193 S N -0.977 114.749 115.700 0.043 0.000 2.419 193 S HA -0.154 4.316 4.470 0.000 0.000 0.233 193 S C 2.033 176.638 174.600 0.010 0.000 1.016 193 S CA 1.405 59.627 58.200 0.036 0.000 0.974 193 S CB -0.306 62.960 63.200 0.111 0.000 0.786 193 S HN 0.651 nan 8.310 nan 0.000 0.492 194 A N 1.873 124.734 122.820 0.068 0.000 1.873 194 A HA -0.041 4.279 4.320 0.000 0.000 0.215 194 A C 2.214 179.688 177.584 -0.184 0.000 1.186 194 A CA 1.147 53.142 52.037 -0.071 0.000 0.616 194 A CB -0.542 18.336 19.000 -0.204 0.000 0.823 194 A HN 0.571 nan 8.150 nan 0.000 0.442 195 R N -0.394 120.025 120.500 -0.136 0.000 2.083 195 R HA -0.099 4.241 4.340 0.000 0.000 0.237 195 R C 2.117 178.297 176.300 -0.199 0.000 1.137 195 R CA 1.557 57.576 56.100 -0.136 0.000 0.951 195 R CB -0.753 29.494 30.300 -0.088 0.000 0.851 195 R HN 0.498 nan 8.270 nan 0.000 0.434 196 L N 0.453 121.519 121.223 -0.261 0.000 2.013 196 L HA -0.237 4.103 4.340 0.000 0.000 0.212 196 L C 2.669 179.293 176.870 -0.410 0.000 1.073 196 L CA 1.634 56.210 54.840 -0.440 0.000 0.753 196 L CB -0.446 41.200 42.059 -0.688 0.000 0.890 196 L HN 0.211 nan 8.230 nan 0.000 0.432 197 R N -0.419 119.807 120.500 -0.457 0.000 2.092 197 R HA -0.125 4.215 4.340 0.000 0.000 0.231 197 R C 2.306 178.034 176.300 -0.953 0.000 1.119 197 R CA 0.970 56.619 56.100 -0.750 0.000 0.970 197 R CB -0.324 29.399 30.300 -0.962 0.000 0.864 197 R HN 0.345 nan 8.270 nan 0.000 0.440 198 L N 0.494 121.374 121.223 -0.572 0.000 1.994 198 L HA -0.180 4.160 4.340 0.000 0.000 0.208 198 L C 2.443 179.263 176.870 -0.084 0.000 1.071 198 L CA 1.522 56.209 54.840 -0.254 0.000 0.745 198 L CB -0.502 41.517 42.059 -0.066 0.000 0.892 198 L HN 0.243 nan 8.230 nan 0.000 0.431 199 A N 0.056 122.848 122.820 -0.046 0.000 1.859 199 A HA -0.225 4.095 4.320 0.000 0.000 0.217 199 A C 2.306 179.960 177.584 0.117 0.000 1.198 199 A CA 1.987 54.073 52.037 0.081 0.000 0.629 199 A CB -1.652 17.358 19.000 0.018 0.000 0.830 199 A HN 0.546 nan 8.150 nan 0.000 0.446 200 G N -1.138 107.687 108.800 0.041 0.000 2.624 200 G HA2 -0.339 3.621 3.960 0.000 0.000 0.221 200 G HA3 -0.339 3.621 3.960 0.000 0.000 0.221 200 G C 1.392 176.486 174.900 0.323 0.000 1.169 200 G CA 1.279 46.490 45.100 0.185 0.000 0.771 200 G HN 0.593 nan 8.290 nan 0.000 0.598 201 W N 0.531 121.906 121.300 0.126 0.000 2.333 201 W HA -0.041 4.619 4.660 0.000 0.000 0.316 201 W C 2.492 179.069 176.519 0.096 0.000 1.215 201 W CA 1.109 58.499 57.345 0.074 0.000 1.278 201 W CB -1.510 27.906 29.460 -0.074 0.000 1.154 201 W HN 0.488 nan 8.180 nan 0.000 0.486 202 H N -0.226 119.047 119.070 0.339 0.000 2.289 202 H HA -0.199 4.357 4.556 0.000 0.000 0.296 202 H C 2.294 177.708 175.328 0.143 0.000 1.091 202 H CA 2.434 58.597 56.048 0.193 0.000 1.274 202 H CB -0.168 29.669 29.762 0.127 0.000 1.364 202 H HN -0.020 nan 8.280 nan 0.000 0.490 203 K N 0.437 120.990 120.400 0.255 0.000 2.000 203 K HA -0.259 4.061 4.320 0.000 0.000 0.218 203 K C 1.662 178.236 176.600 -0.043 0.000 1.053 203 K CA 2.147 58.463 56.287 0.048 0.000 0.946 203 K CB -0.331 32.139 32.500 -0.050 0.000 0.723 203 K HN 0.305 nan 8.250 nan 0.000 0.446 204 Y N 0.858 121.251 120.300 0.155 0.000 2.439 204 Y HA -0.046 4.504 4.550 0.000 0.000 0.292 204 Y C 2.042 178.017 175.900 0.125 0.000 1.130 204 Y CA 0.645 58.825 58.100 0.133 0.000 1.254 204 Y CB -0.048 38.499 38.460 0.144 0.000 1.000 204 Y HN 0.085 nan 8.280 nan 0.000 0.554 205 L N -1.023 120.363 121.223 0.273 0.000 2.093 205 L HA -0.222 4.119 4.340 0.000 0.000 0.208 205 L C 2.288 179.239 176.870 0.134 0.000 1.085 205 L CA 1.523 56.475 54.840 0.186 0.000 0.755 205 L CB -0.672 41.490 42.059 0.171 0.000 0.904 205 L HN 0.201 nan 8.230 nan 0.000 0.435 206 T N -0.693 113.934 114.554 0.121 0.000 2.708 206 T HA -0.192 4.158 4.350 0.000 0.000 0.266 206 T C 1.896 176.623 174.700 0.045 0.000 1.037 206 T CA 1.137 63.279 62.100 0.070 0.000 1.146 206 T CB -0.157 68.739 68.868 0.046 0.000 0.865 206 T HN 0.260 nan 8.240 nan 0.000 0.435 207 R N 1.010 121.528 120.500 0.030 0.000 2.303 207 R HA -0.008 4.332 4.340 0.000 0.000 0.225 207 R C 0.829 177.163 176.300 0.056 0.000 1.114 207 R CA 0.921 57.036 56.100 0.025 0.000 1.007 207 R CB -0.155 30.146 30.300 0.002 0.000 0.861 207 R HN 0.354 nan 8.270 nan 0.000 0.471 208 N N 0.094 118.839 118.700 0.075 0.000 2.234 208 N HA 0.032 4.772 4.740 0.000 0.000 0.227 208 N C -0.910 174.632 175.510 0.053 0.000 1.151 208 N CA -0.148 52.944 53.050 0.069 0.000 0.865 208 N CB 0.869 39.408 38.487 0.087 0.000 1.066 208 N HN -0.032 nan 8.380 nan 0.000 0.515 209 Q N 0.001 119.829 119.800 0.047 0.000 2.452 209 Q HA -0.170 4.170 4.340 0.000 0.000 0.318 209 Q C -0.968 175.056 176.000 0.040 0.000 1.386 209 Q CA 0.764 56.590 55.803 0.037 0.000 0.872 209 Q CB -1.627 27.127 28.738 0.027 0.000 1.151 209 Q HN 0.484 nan 8.270 nan 0.000 0.417 210 I N 0.191 120.793 120.570 0.053 0.000 2.608 210 I HA 0.358 4.528 4.170 0.000 0.000 0.295 210 I C 0.057 176.211 176.117 0.062 0.000 1.049 210 I CA -0.883 60.447 61.300 0.052 0.000 1.063 210 I CB 2.118 40.151 38.000 0.055 0.000 1.248 210 I HN 0.098 nan 8.210 nan 0.000 0.424 211 Q N 5.961 125.792 119.800 0.051 0.000 2.330 211 Q HA 0.387 4.727 4.340 0.000 0.000 0.269 211 Q C -2.458 173.573 176.000 0.051 0.000 1.022 211 Q CA -1.874 53.967 55.803 0.063 0.000 0.796 211 Q CB 2.334 31.099 28.738 0.046 0.000 1.271 211 Q HN 0.320 nan 8.270 nan 0.000 0.450 212 P HA -0.037 nan 4.420 nan 0.000 0.263 212 P C 0.362 177.674 177.300 0.020 0.000 1.195 212 P CA 0.416 63.530 63.100 0.024 0.000 0.762 212 P CB 0.456 32.175 31.700 0.032 0.000 0.799 213 I N 0.086 120.654 120.570 -0.003 0.000 3.646 213 I HA 0.414 4.584 4.170 0.000 0.000 0.301 213 I C 0.285 176.396 176.117 -0.009 0.000 1.276 213 I CA -0.074 61.224 61.300 -0.003 0.000 1.254 213 I CB -0.074 37.921 38.000 -0.009 0.000 1.020 213 I HN 0.261 nan 8.210 nan 0.000 0.473 214 A N 1.330 124.142 122.820 -0.013 0.000 2.583 214 A HA 0.599 4.919 4.320 0.000 0.000 0.298 214 A C -1.110 176.461 177.584 -0.021 0.000 1.055 214 A CA -0.559 51.467 52.037 -0.018 0.000 0.714 214 A CB 0.967 19.946 19.000 -0.035 0.000 1.277 214 A HN 0.375 nan 8.150 nan 0.000 0.406 215 E N 1.838 122.035 120.200 -0.005 0.000 2.361 215 E HA 0.487 4.837 4.350 0.000 0.000 0.270 215 E C -0.935 175.666 176.600 0.001 0.000 0.911 215 E CA -0.664 55.739 56.400 0.005 0.000 0.818 215 E CB 0.793 30.530 29.700 0.062 0.000 1.332 215 E HN 0.650 nan 8.360 nan 0.000 0.402 216 R N 2.778 123.269 120.500 -0.015 0.000 2.832 216 R HA 0.448 4.788 4.340 0.000 0.000 0.271 216 R C -0.564 175.721 176.300 -0.024 0.000 0.996 216 R CA -0.850 55.237 56.100 -0.022 0.000 0.977 216 R CB 1.424 31.702 30.300 -0.037 0.000 1.168 216 R HN 0.571 nan 8.270 nan 0.000 0.482 217 E N 0.470 120.646 120.200 -0.040 0.000 2.145 217 E HA 0.444 4.794 4.350 0.000 0.000 0.270 217 E C -0.582 175.965 176.600 -0.089 0.000 0.906 217 E CA -0.512 55.846 56.400 -0.071 0.000 0.761 217 E CB 1.572 31.229 29.700 -0.072 0.000 1.116 217 E HN 0.741 nan 8.360 nan 0.000 0.408 218 G N 2.160 110.883 108.800 -0.128 0.000 2.671 218 G HA2 0.227 4.187 3.960 0.000 0.000 0.275 218 G HA3 0.227 4.187 3.960 0.000 0.000 0.275 218 G C -0.221 174.556 174.900 -0.205 0.000 1.368 218 G CA -0.336 44.693 45.100 -0.119 0.000 1.044 218 G HN 0.681 nan 8.290 nan 0.000 0.543 219 D N -3.382 116.928 120.400 -0.150 0.000 2.673 219 D HA 0.075 4.715 4.640 0.000 0.000 0.278 219 D C 0.482 176.779 176.300 -0.006 0.000 1.393 219 D CA -0.840 53.058 54.000 -0.171 0.000 0.805 219 D CB -0.669 40.108 40.800 -0.038 0.000 1.110 219 D HN 0.729 nan 8.370 nan 0.000 0.476 220 W N -0.035 121.288 121.300 0.038 0.000 0.780 220 W HA -0.311 4.349 4.660 0.000 0.000 0.222 220 W C 0.705 177.254 176.519 0.051 0.000 0.936 220 W CA 0.527 57.901 57.345 0.047 0.000 0.349 220 W CB -1.629 27.856 29.460 0.041 0.000 1.933 220 W HN 0.228 nan 8.180 nan 0.000 1.182 221 S N 1.111 116.963 115.700 0.253 0.000 2.592 221 S HA 0.663 5.133 4.470 0.000 0.000 0.271 221 S C 0.989 175.668 174.600 0.131 0.000 1.326 221 S CA -0.038 58.261 58.200 0.165 0.000 1.024 221 S CB 1.842 65.114 63.200 0.119 0.000 0.921 221 S HN 0.619 nan 8.310 nan 0.000 0.527 222 A N 2.696 125.575 122.820 0.099 0.000 1.933 222 A HA -0.052 4.268 4.320 0.000 0.000 0.218 222 A C 2.078 179.716 177.584 0.090 0.000 1.175 222 A CA 1.726 53.807 52.037 0.073 0.000 0.628 222 A CB -0.900 18.110 19.000 0.018 0.000 0.814 222 A HN 0.883 nan 8.150 nan 0.000 0.444 223 M N 1.162 120.811 119.600 0.082 0.000 2.080 223 M HA -0.161 4.319 4.480 0.000 0.000 0.260 223 M C 2.416 178.817 176.300 0.168 0.000 1.068 223 M CA 2.402 57.773 55.300 0.119 0.000 1.109 223 M CB -0.743 31.905 32.600 0.081 0.000 1.342 223 M HN 0.585 nan 8.290 nan 0.000 0.405 224 S N -0.837 114.928 115.700 0.109 0.000 2.353 224 S HA -0.109 4.361 4.470 0.000 0.000 0.222 224 S C 2.246 176.890 174.600 0.074 0.000 1.035 224 S CA 1.414 59.658 58.200 0.074 0.000 1.025 224 S CB -1.980 61.245 63.200 0.041 0.000 0.902 224 S HN 0.582 nan 8.310 nan 0.000 0.440 225 G N 0.625 109.481 108.800 0.094 0.000 2.475 225 G HA2 -0.189 3.771 3.960 0.000 0.000 0.220 225 G HA3 -0.189 3.771 3.960 0.000 0.000 0.220 225 G C 1.147 176.109 174.900 0.105 0.000 1.125 225 G CA 1.011 46.162 45.100 0.086 0.000 0.755 225 G HN 0.522 nan 8.290 nan 0.000 0.565 226 F N 0.975 120.919 119.950 -0.011 0.000 2.053 226 F HA 0.054 4.581 4.527 0.000 0.000 0.292 226 F C 2.959 178.749 175.800 -0.016 0.000 1.125 226 F CA 1.812 59.801 58.000 -0.018 0.000 1.193 226 F CB -0.652 38.336 39.000 -0.019 0.000 0.996 226 F HN 0.182 nan 8.300 nan 0.000 0.470 227 Q N -0.073 119.670 119.800 -0.094 0.000 2.029 227 Q HA -0.285 4.055 4.340 0.000 0.000 0.209 227 Q C 2.257 178.141 176.000 -0.193 0.000 0.999 227 Q CA 2.248 57.931 55.803 -0.200 0.000 0.857 227 Q CB -0.386 28.341 28.738 -0.019 0.000 0.926 227 Q HN 0.441 nan 8.270 nan 0.000 0.415 228 Q N -0.363 119.375 119.800 -0.102 0.000 2.061 228 Q HA -0.144 4.196 4.340 0.000 0.000 0.204 228 Q C 2.129 178.059 176.000 -0.117 0.000 0.984 228 Q CA 1.833 57.582 55.803 -0.089 0.000 0.846 228 Q CB -0.642 28.064 28.738 -0.053 0.000 0.902 228 Q HN 0.405 nan 8.270 nan 0.000 0.421 229 T N 0.968 115.444 114.554 -0.131 0.000 2.962 229 T HA -0.050 4.301 4.350 0.000 0.000 0.270 229 T C 1.745 176.331 174.700 -0.189 0.000 1.088 229 T CA 0.625 62.646 62.100 -0.130 0.000 1.127 229 T CB 0.026 68.840 68.868 -0.091 0.000 0.883 229 T HN 0.096 nan 8.240 nan 0.000 0.493 230 M N 1.158 120.572 119.600 -0.309 0.000 2.073 230 M HA 0.008 4.488 4.480 0.000 0.000 0.259 230 M C 2.403 178.588 176.300 -0.192 0.000 1.079 230 M CA 1.509 56.612 55.300 -0.329 0.000 1.131 230 M CB -1.120 31.158 32.600 -0.537 0.000 1.316 230 M HN 0.249 nan 8.290 nan 0.000 0.415 231 Q N -0.395 119.305 119.800 -0.167 0.000 2.133 231 Q HA -0.276 4.064 4.340 0.000 0.000 0.208 231 Q C 2.040 177.989 176.000 -0.084 0.000 0.991 231 Q CA 2.275 58.015 55.803 -0.106 0.000 0.867 231 Q CB -0.446 28.240 28.738 -0.085 0.000 0.911 231 Q HN 0.514 nan 8.270 nan 0.000 0.417 232 M N 0.375 119.923 119.600 -0.087 0.000 2.080 232 M HA -0.199 4.281 4.480 0.000 0.000 0.260 232 M C 1.837 178.099 176.300 -0.064 0.000 1.068 232 M CA 1.571 56.830 55.300 -0.069 0.000 1.109 232 M CB 0.015 32.574 32.600 -0.070 0.000 1.342 232 M HN 0.231 nan 8.290 nan 0.000 0.405 233 L N 0.251 121.428 121.223 -0.077 0.000 2.201 233 L HA -0.182 4.158 4.340 0.000 0.000 0.212 233 L C 1.792 178.629 176.870 -0.055 0.000 1.105 233 L CA 0.612 55.413 54.840 -0.064 0.000 0.775 233 L CB -0.771 41.246 42.059 -0.071 0.000 0.913 233 L HN 0.404 nan 8.230 nan 0.000 0.440 234 N N 0.044 118.706 118.700 -0.063 0.000 2.457 234 N HA -0.101 4.639 4.740 0.000 0.000 0.180 234 N C 1.081 176.567 175.510 -0.039 0.000 1.050 234 N CA 0.733 53.754 53.050 -0.050 0.000 0.906 234 N CB 0.128 38.581 38.487 -0.056 0.000 0.968 234 N HN 0.436 nan 8.380 nan 0.000 0.445 235 E N -0.108 120.068 120.200 -0.039 0.000 2.445 235 E HA 0.142 4.492 4.350 0.000 0.000 0.189 235 E C 0.745 177.330 176.600 -0.026 0.000 1.069 235 E CA -0.053 56.328 56.400 -0.031 0.000 0.871 235 E CB 0.029 29.711 29.700 -0.031 0.000 0.991 235 E HN 0.310 nan 8.360 nan 0.000 0.481 236 G N 1.753 110.536 108.800 -0.027 0.000 2.184 236 G HA2 -0.315 3.645 3.960 0.000 0.000 0.264 236 G HA3 -0.315 3.645 3.960 0.000 0.000 0.264 236 G C 0.348 175.234 174.900 -0.022 0.000 0.975 236 G CA 0.077 45.164 45.100 -0.022 0.000 0.642 236 G HN 0.312 nan 8.290 nan 0.000 0.536 237 I N 1.147 121.701 120.570 -0.026 0.000 2.347 237 I HA 0.418 4.588 4.170 0.000 0.000 0.294 237 I C 0.313 176.413 176.117 -0.029 0.000 1.090 237 I CA -0.359 60.926 61.300 -0.025 0.000 1.314 237 I CB 1.452 39.436 38.000 -0.028 0.000 1.423 237 I HN -0.015 nan 8.210 nan 0.000 0.503 238 V N 9.751 129.651 119.914 -0.023 0.000 2.325 238 V HA 0.477 4.597 4.120 0.000 0.000 0.280 238 V C -1.845 174.238 176.094 -0.019 0.000 1.016 238 V CA -1.542 60.744 62.300 -0.024 0.000 0.818 238 V CB 1.326 33.138 31.823 -0.018 0.000 1.019 238 V HN 0.557 nan 8.190 nan 0.000 0.434 239 P HA 0.276 nan 4.420 nan 0.000 0.288 239 P C 0.414 177.706 177.300 -0.013 0.000 1.291 239 P CA 0.428 63.512 63.100 -0.027 0.000 0.766 239 P CB 0.779 32.446 31.700 -0.056 0.000 1.242 240 T N -5.174 109.379 114.554 -0.001 0.000 3.043 240 T HA 0.605 4.955 4.350 0.000 0.000 0.272 240 T C 0.213 174.844 174.700 -0.114 0.000 0.990 240 T CA 0.059 62.188 62.100 0.048 0.000 0.897 240 T CB -0.149 68.844 68.868 0.208 0.000 1.111 240 T HN 0.712 nan 8.240 nan 0.000 0.529 241 A N 0.968 123.661 122.820 -0.212 0.000 2.582 241 A HA 0.740 5.060 4.320 0.000 0.000 0.297 241 A C -1.451 175.994 177.584 -0.232 0.000 1.059 241 A CA -0.895 50.925 52.037 -0.360 0.000 0.705 241 A CB 1.256 19.815 19.000 -0.736 0.000 1.279 241 A HN 0.323 nan 8.150 nan 0.000 0.404 242 M N 1.750 121.225 119.600 -0.207 0.000 2.464 242 M HA 0.544 5.024 4.480 0.000 0.000 0.308 242 M C -1.359 174.797 176.300 -0.240 0.000 1.127 242 M CA -0.365 54.813 55.300 -0.204 0.000 0.913 242 M CB 2.188 34.704 32.600 -0.140 0.000 1.689 242 M HN 0.579 nan 8.290 nan 0.000 0.445 243 L N 3.237 124.222 121.223 -0.397 0.000 2.305 243 L HA 0.668 5.008 4.340 0.000 0.000 0.284 243 L C -0.978 175.607 176.870 -0.476 0.000 1.013 243 L CA -0.900 53.621 54.840 -0.531 0.000 0.819 243 L CB 1.555 42.925 42.059 -1.147 0.000 1.227 243 L HN 0.389 nan 8.230 nan 0.000 0.417 244 V N 1.778 121.665 119.914 -0.045 0.000 2.581 244 V HA 0.367 4.487 4.120 0.000 0.000 0.303 244 V C 0.980 177.364 176.094 0.482 0.000 1.041 244 V CA -0.468 61.930 62.300 0.162 0.000 0.907 244 V CB 1.633 33.536 31.823 0.134 0.000 0.994 244 V HN 0.889 nan 8.190 nan 0.000 0.442 245 A N 3.473 126.608 122.820 0.525 0.000 2.186 245 A HA -0.005 4.315 4.320 0.000 0.000 0.219 245 A C 0.820 178.674 177.584 0.451 0.000 1.159 245 A CA 1.685 53.962 52.037 0.400 0.000 0.680 245 A CB -0.686 18.416 19.000 0.169 0.000 0.787 245 A HN 1.128 nan 8.150 nan 0.000 0.467 246 N N -2.776 116.194 118.700 0.449 0.000 3.171 246 N HA 0.039 4.779 4.740 0.000 0.000 0.239 246 N C -0.936 174.759 175.510 0.309 0.000 1.275 246 N CA -0.082 53.218 53.050 0.418 0.000 0.920 246 N CB -0.053 38.717 38.487 0.471 0.000 1.554 246 N HN -0.159 nan 8.380 nan 0.000 0.504 247 D N 0.837 121.384 120.400 0.244 0.000 2.106 247 D HA -0.190 4.450 4.640 0.000 0.000 0.191 247 D C 1.400 177.864 176.300 0.272 0.000 0.997 247 D CA 2.024 56.162 54.000 0.230 0.000 0.834 247 D CB 0.023 40.899 40.800 0.126 0.000 0.956 247 D HN 0.660 nan 8.370 nan 0.000 0.448 248 Q N -0.431 119.497 119.800 0.214 0.000 2.077 248 Q HA -0.112 4.228 4.340 0.000 0.000 0.206 248 Q C 2.323 178.413 176.000 0.150 0.000 0.989 248 Q CA 1.261 57.170 55.803 0.177 0.000 0.853 248 Q CB -0.125 28.696 28.738 0.139 0.000 0.907 248 Q HN 0.349 nan 8.270 nan 0.000 0.418 249 M N -0.633 119.081 119.600 0.190 0.000 2.296 249 M HA -0.088 4.392 4.480 0.000 0.000 0.265 249 M C 2.207 178.578 176.300 0.119 0.000 1.064 249 M CA 1.002 56.392 55.300 0.150 0.000 1.109 249 M CB -0.143 32.554 32.600 0.162 0.000 1.396 249 M HN 0.247 nan 8.290 nan 0.000 0.430 250 A N 0.580 123.487 122.820 0.144 0.000 1.933 250 A HA -0.156 4.164 4.320 0.000 0.000 0.218 250 A C 2.071 179.689 177.584 0.055 0.000 1.175 250 A CA 1.244 53.352 52.037 0.119 0.000 0.628 250 A CB -0.688 18.417 19.000 0.175 0.000 0.814 250 A HN 0.432 nan 8.150 nan 0.000 0.444 251 L N 0.151 121.373 121.223 -0.001 0.000 1.970 251 L HA -0.064 4.276 4.340 0.000 0.000 0.212 251 L C 2.465 179.279 176.870 -0.093 0.000 1.071 251 L CA 2.523 57.228 54.840 -0.225 0.000 0.751 251 L CB -1.123 40.693 42.059 -0.404 0.000 0.889 251 L HN 0.303 nan 8.230 nan 0.000 0.432 252 G N -1.245 107.555 108.800 -0.000 0.000 2.442 252 G HA2 -0.288 3.672 3.960 0.000 0.000 0.219 252 G HA3 -0.288 3.672 3.960 0.000 0.000 0.219 252 G C 1.584 176.592 174.900 0.178 0.000 1.141 252 G CA 0.976 46.141 45.100 0.109 0.000 0.763 252 G HN 0.685 nan 8.290 nan 0.000 0.554 253 A N 0.712 123.589 122.820 0.095 0.000 1.877 253 A HA 0.016 4.336 4.320 0.000 0.000 0.216 253 A C 2.477 180.097 177.584 0.059 0.000 1.186 253 A CA 1.875 53.949 52.037 0.062 0.000 0.620 253 A CB -0.392 18.627 19.000 0.031 0.000 0.822 253 A HN 0.379 nan 8.150 nan 0.000 0.443 254 M N -1.346 118.274 119.600 0.034 0.000 2.149 254 M HA -0.165 4.315 4.480 0.000 0.000 0.261 254 M C 2.422 178.745 176.300 0.039 0.000 1.064 254 M CA 1.500 56.811 55.300 0.018 0.000 1.102 254 M CB -0.359 32.231 32.600 -0.017 0.000 1.369 254 M HN 0.364 nan 8.290 nan 0.000 0.408 255 R N 0.708 121.243 120.500 0.059 0.000 2.088 255 R HA -0.149 4.191 4.340 0.000 0.000 0.232 255 R C 2.216 178.648 176.300 0.219 0.000 1.136 255 R CA 2.110 58.263 56.100 0.087 0.000 0.926 255 R CB -0.724 29.581 30.300 0.009 0.000 0.837 255 R HN 0.407 nan 8.270 nan 0.000 0.429 256 A N 1.211 124.264 122.820 0.388 0.000 1.917 256 A HA -0.189 4.131 4.320 0.000 0.000 0.219 256 A C 2.350 179.981 177.584 0.077 0.000 1.182 256 A CA 1.674 53.845 52.037 0.223 0.000 0.633 256 A CB -0.627 18.306 19.000 -0.112 0.000 0.819 256 A HN 0.393 nan 8.150 nan 0.000 0.448 257 I N -0.742 119.859 120.570 0.052 0.000 2.179 257 I HA -0.237 3.933 4.170 0.000 0.000 0.242 257 I C 2.624 178.759 176.117 0.030 0.000 1.088 257 I CA 1.876 63.189 61.300 0.021 0.000 1.357 257 I CB -0.623 37.384 38.000 0.012 0.000 1.051 257 I HN 0.294 nan 8.210 nan 0.000 0.409 258 T N 0.052 114.632 114.554 0.042 0.000 2.737 258 T HA -0.162 4.188 4.350 0.000 0.000 0.265 258 T C 1.560 176.284 174.700 0.040 0.000 1.038 258 T CA 1.145 63.265 62.100 0.034 0.000 1.144 258 T CB -0.269 68.615 68.868 0.025 0.000 0.866 258 T HN 0.385 nan 8.240 nan 0.000 0.434 259 E N 1.080 121.320 120.200 0.068 0.000 2.515 259 E HA 0.028 4.378 4.350 0.000 0.000 0.201 259 E C 1.264 177.897 176.600 0.055 0.000 1.071 259 E CA 0.249 56.693 56.400 0.072 0.000 0.880 259 E CB 0.027 29.805 29.700 0.129 0.000 0.828 259 E HN 0.274 nan 8.360 nan 0.000 0.540 260 S N -0.679 115.044 115.700 0.039 0.000 2.568 260 S HA 0.205 4.675 4.470 0.000 0.000 0.232 260 S C 1.128 175.735 174.600 0.012 0.000 0.975 260 S CA 0.347 58.557 58.200 0.018 0.000 0.949 260 S CB 1.131 64.332 63.200 0.002 0.000 0.829 260 S HN 0.474 nan 8.310 nan 0.000 0.479 261 G N 1.527 110.336 108.800 0.016 0.000 2.162 261 G HA2 -0.232 3.728 3.960 0.000 0.000 0.260 261 G HA3 -0.232 3.728 3.960 0.000 0.000 0.260 261 G C -0.031 174.875 174.900 0.010 0.000 0.976 261 G CA 0.122 45.229 45.100 0.012 0.000 0.655 261 G HN 0.462 nan 8.290 nan 0.000 0.533 262 L N -0.510 120.719 121.223 0.010 0.000 2.352 262 L HA 0.663 5.003 4.340 0.000 0.000 0.269 262 L C 0.866 177.743 176.870 0.012 0.000 1.034 262 L CA -1.155 53.691 54.840 0.009 0.000 0.806 262 L CB 1.237 43.299 42.059 0.005 0.000 1.244 262 L HN 0.028 nan 8.230 nan 0.000 0.447 263 R N 1.122 121.630 120.500 0.013 0.000 2.239 263 R HA 0.347 4.687 4.340 0.000 0.000 0.332 263 R C -0.909 175.402 176.300 0.018 0.000 0.988 263 R CA -0.721 55.389 56.100 0.016 0.000 0.859 263 R CB 1.304 31.614 30.300 0.017 0.000 1.148 263 R HN 0.292 nan 8.270 nan 0.000 0.482 264 V N 3.331 123.256 119.914 0.018 0.000 2.681 264 V HA -0.044 4.076 4.120 0.000 0.000 0.306 264 V C 1.505 177.615 176.094 0.026 0.000 1.077 264 V CA 2.003 64.314 62.300 0.019 0.000 1.224 264 V CB 0.450 32.287 31.823 0.023 0.000 0.879 264 V HN 1.166 nan 8.190 nan 0.000 0.494 265 G N 4.535 113.351 108.800 0.027 0.000 4.686 265 G HA2 -0.223 3.738 3.960 0.000 0.000 0.235 265 G HA3 -0.223 3.738 3.960 0.000 0.000 0.235 265 G C 1.104 176.034 174.900 0.050 0.000 1.589 265 G CA 0.472 45.597 45.100 0.041 0.000 1.172 265 G HN 1.378 nan 8.290 nan 0.000 0.660 266 A N -0.068 122.776 122.820 0.040 0.000 1.902 266 A HA 0.106 4.426 4.320 0.000 0.000 0.217 266 A C 1.943 179.552 177.584 0.041 0.000 1.181 266 A CA 2.791 54.850 52.037 0.038 0.000 0.623 266 A CB -0.457 18.558 19.000 0.026 0.000 0.818 266 A HN 0.535 nan 8.150 nan 0.000 0.443 267 D N -1.246 119.174 120.400 0.033 0.000 2.414 267 D HA 0.219 4.859 4.640 0.000 0.000 0.237 267 D C 0.370 176.690 176.300 0.033 0.000 0.975 267 D CA 0.702 54.720 54.000 0.030 0.000 0.917 267 D CB 0.189 40.999 40.800 0.017 0.000 1.061 267 D HN 0.351 nan 8.370 nan 0.000 0.480 268 I N 1.287 121.866 120.570 0.014 0.000 2.466 268 I HA 0.147 4.317 4.170 0.000 0.000 0.279 268 I C -0.213 175.881 176.117 -0.039 0.000 1.033 268 I CA -0.317 60.973 61.300 -0.017 0.000 1.123 268 I CB 1.851 39.836 38.000 -0.027 0.000 1.237 268 I HN -0.264 nan 8.210 nan 0.000 0.460 269 S N 3.974 119.621 115.700 -0.088 0.000 2.584 269 S HA 0.483 4.953 4.470 0.000 0.000 0.270 269 S C -0.010 174.526 174.600 -0.106 0.000 1.346 269 S CA -0.324 57.817 58.200 -0.097 0.000 1.018 269 S CB 1.362 64.448 63.200 -0.190 0.000 0.899 269 S HN 0.353 nan 8.310 nan 0.000 0.542 270 V N 1.961 121.849 119.914 -0.043 0.000 2.971 270 V HA 0.608 4.728 4.120 0.000 0.000 0.309 270 V C -0.948 175.154 176.094 0.014 0.000 1.130 270 V CA -0.651 61.633 62.300 -0.027 0.000 0.964 270 V CB 2.275 34.102 31.823 0.007 0.000 1.029 270 V HN 0.617 nan 8.190 nan 0.000 0.427 271 V N 2.011 121.937 119.914 0.019 0.000 2.668 271 V HA 0.811 4.931 4.120 0.000 0.000 0.304 271 V C 0.460 176.627 176.094 0.121 0.000 1.071 271 V CA 0.032 62.370 62.300 0.064 0.000 0.894 271 V CB 1.701 33.566 31.823 0.070 0.000 1.008 271 V HN 1.034 nan 8.190 nan 0.000 0.425 272 G N 2.158 111.041 108.800 0.138 0.000 2.671 272 G HA2 0.650 4.610 3.960 0.000 0.000 0.275 272 G HA3 0.650 4.610 3.960 0.000 0.000 0.275 272 G C -1.922 173.140 174.900 0.270 0.000 1.368 272 G CA -0.523 44.703 45.100 0.209 0.000 1.044 272 G HN 0.527 nan 8.290 nan 0.000 0.543 273 Y N -0.912 119.460 120.300 0.120 0.000 2.401 273 Y HA 0.430 4.980 4.550 0.000 0.000 0.330 273 Y C 0.001 175.918 175.900 0.028 0.000 1.071 273 Y CA -0.210 57.936 58.100 0.078 0.000 1.049 273 Y CB 2.209 40.757 38.460 0.146 0.000 1.239 273 Y HN 0.690 nan 8.280 nan 0.000 0.437 274 D N 1.493 121.837 120.400 -0.092 0.000 1.798 274 D HA -0.176 4.464 4.640 0.000 0.000 0.257 274 D C -0.393 175.820 176.300 -0.144 0.000 0.691 274 D CA 1.401 55.352 54.000 -0.082 0.000 1.306 274 D CB -0.918 39.969 40.800 0.145 0.000 1.429 274 D HN 0.668 nan 8.370 nan 0.000 0.772 275 D N 0.742 121.085 120.400 -0.095 0.000 2.872 275 D HA -0.130 4.510 4.640 0.000 0.000 0.248 275 D C -0.096 176.179 176.300 -0.042 0.000 1.104 275 D CA 1.504 55.438 54.000 -0.110 0.000 0.784 275 D CB -1.144 39.564 40.800 -0.153 0.000 1.036 275 D HN 0.486 nan 8.370 nan 0.000 0.426 276 T N -2.103 112.429 114.554 -0.037 0.000 2.748 276 T HA 0.203 4.553 4.350 0.000 0.000 0.304 276 T C 1.428 176.092 174.700 -0.061 0.000 1.041 276 T CA -0.227 61.871 62.100 -0.003 0.000 1.033 276 T CB 1.141 69.856 68.868 -0.256 0.000 0.995 276 T HN 0.120 nan 8.240 nan 0.000 0.536 277 E N 0.918 121.117 120.200 -0.002 0.000 2.038 277 E HA -0.160 4.190 4.350 0.000 0.000 0.195 277 E C 1.853 178.388 176.600 -0.109 0.000 1.000 277 E CA 1.671 58.054 56.400 -0.028 0.000 0.803 277 E CB -0.402 29.312 29.700 0.023 0.000 0.750 277 E HN 0.698 nan 8.360 nan 0.000 0.448 278 D N 0.417 120.736 120.400 -0.136 0.000 2.149 278 D HA -0.138 4.502 4.640 0.000 0.000 0.198 278 D C 2.055 178.031 176.300 -0.540 0.000 0.990 278 D CA 1.534 55.427 54.000 -0.179 0.000 0.839 278 D CB -0.533 40.253 40.800 -0.025 0.000 0.948 278 D HN 0.167 nan 8.370 nan 0.000 0.460 279 S N 0.577 115.802 115.700 -0.791 0.000 2.413 279 S HA -0.248 4.222 4.470 0.000 0.000 0.237 279 S C 1.901 176.112 174.600 -0.648 0.000 1.044 279 S CA 1.745 59.240 58.200 -1.174 0.000 1.024 279 S CB -0.759 62.107 63.200 -0.557 0.000 0.829 279 S HN 0.314 nan 8.310 nan 0.000 0.475 280 S N -0.894 114.603 115.700 -0.339 0.000 2.607 280 S HA 0.126 4.596 4.470 0.000 0.000 0.224 280 S C 1.014 175.557 174.600 -0.095 0.000 0.969 280 S CA 0.290 58.389 58.200 -0.168 0.000 0.927 280 S CB -0.852 62.283 63.200 -0.109 0.000 0.772 280 S HN 0.638 nan 8.310 nan 0.000 0.533 281 C N 1.289 120.534 119.300 -0.092 0.000 3.101 281 C HA 0.485 4.945 4.460 0.000 0.000 0.253 281 C C -0.440 174.648 174.990 0.164 0.000 1.754 281 C CA -1.110 57.924 59.018 0.027 0.000 1.756 281 C CB -1.538 26.217 27.740 0.024 0.000 3.227 281 C HN 0.469 nan 8.230 nan 0.000 0.483 282 Y N 1.670 121.968 120.300 -0.004 0.000 2.314 282 Y HA 0.412 4.962 4.550 0.000 0.000 0.334 282 Y C 0.702 176.603 175.900 0.001 0.000 1.266 282 Y CA -0.853 57.246 58.100 -0.002 0.000 1.391 282 Y CB 0.426 38.886 38.460 0.001 0.000 1.306 282 Y HN 0.095 nan 8.280 nan 0.000 0.558 283 I N 5.377 126.023 120.570 0.128 0.000 2.307 283 I HA 0.226 4.396 4.170 0.000 0.000 0.287 283 I C -2.166 173.982 176.117 0.052 0.000 1.054 283 I CA -2.151 59.189 61.300 0.067 0.000 1.218 283 I CB 0.069 38.085 38.000 0.028 0.000 1.398 283 I HN 0.314 nan 8.210 nan 0.000 0.475 284 P HA 0.478 nan 4.420 nan 0.000 0.284 284 P C -2.866 174.498 177.300 0.106 0.000 1.292 284 P CA -2.163 60.980 63.100 0.072 0.000 0.800 284 P CB 0.053 31.784 31.700 0.052 0.000 1.188 285 P HA 0.006 nan 4.420 nan 0.000 0.260 285 P C -0.225 177.114 177.300 0.066 0.000 1.172 285 P CA 0.282 63.419 63.100 0.062 0.000 0.760 285 P CB 0.001 31.714 31.700 0.021 0.000 0.773 286 L N 4.963 126.226 121.223 0.067 0.000 2.331 286 L HA 0.245 4.585 4.340 0.000 0.000 0.278 286 L C 0.007 176.882 176.870 0.008 0.000 1.106 286 L CA 0.625 55.511 54.840 0.077 0.000 0.824 286 L CB 0.283 42.438 42.059 0.159 0.000 1.142 286 L HN 0.250 nan 8.230 nan 0.000 0.443 287 T N 4.339 118.905 114.554 0.020 0.000 2.832 287 T HA 0.479 4.829 4.350 0.000 0.000 0.296 287 T C 0.048 174.732 174.700 -0.025 0.000 0.968 287 T CA 0.005 62.093 62.100 -0.021 0.000 1.107 287 T CB 0.692 69.558 68.868 -0.003 0.000 0.916 287 T HN 0.857 nan 8.240 nan 0.000 0.517 288 T N 1.952 116.461 114.554 -0.075 0.000 2.671 288 T HA 0.559 4.909 4.350 0.000 0.000 0.300 288 T C -1.615 172.982 174.700 -0.172 0.000 1.238 288 T CA -0.765 61.288 62.100 -0.078 0.000 1.020 288 T CB 0.867 69.701 68.868 -0.058 0.000 1.503 288 T HN 0.281 nan 8.240 nan 0.000 0.497 289 I N 2.978 123.379 120.570 -0.282 0.000 2.312 289 I HA 0.407 4.577 4.170 0.000 0.000 0.290 289 I C 0.386 176.194 176.117 -0.516 0.000 1.008 289 I CA -0.649 60.359 61.300 -0.487 0.000 1.226 289 I CB 1.052 38.478 38.000 -0.958 0.000 1.371 289 I HN 0.632 nan 8.210 nan 0.000 0.468 290 K N 6.869 127.036 120.400 -0.388 0.000 2.339 290 K HA 0.217 4.537 4.320 0.000 0.000 0.286 290 K C -0.486 175.801 176.600 -0.522 0.000 1.050 290 K CA -0.215 55.848 56.287 -0.373 0.000 0.956 290 K CB 0.621 32.974 32.500 -0.244 0.000 0.990 290 K HN 0.551 nan 8.250 nan 0.000 0.475 291 Q N 3.599 122.962 119.800 -0.728 0.000 2.401 291 Q HA 0.054 4.394 4.340 0.000 0.000 0.260 291 Q C -1.228 174.122 176.000 -1.082 0.000 1.034 291 Q CA -0.648 54.372 55.803 -1.304 0.000 0.737 291 Q CB 1.443 29.188 28.738 -1.655 0.000 1.227 291 Q HN 0.543 nan 8.270 nan 0.000 0.488 292 D N 2.932 123.063 120.400 -0.448 0.000 2.540 292 D HA -0.014 4.626 4.640 0.000 0.000 0.237 292 D C 0.296 176.663 176.300 0.111 0.000 1.181 292 D CA 0.099 54.046 54.000 -0.089 0.000 1.119 292 D CB -0.200 40.641 40.800 0.069 0.000 1.119 292 D HN 0.444 nan 8.370 nan 0.000 0.498 293 F N 1.390 121.416 119.950 0.127 0.000 2.147 293 F HA -0.259 4.268 4.527 0.000 0.000 0.301 293 F C 2.531 178.395 175.800 0.105 0.000 1.084 293 F CA 0.842 58.930 58.000 0.146 0.000 1.268 293 F CB -0.124 38.890 39.000 0.023 0.000 1.009 293 F HN 0.238 nan 8.300 nan 0.000 0.486 294 R N 0.037 120.681 120.500 0.241 0.000 2.083 294 R HA -0.187 4.153 4.340 0.000 0.000 0.237 294 R C 2.225 178.588 176.300 0.104 0.000 1.137 294 R CA 1.394 57.576 56.100 0.135 0.000 0.951 294 R CB -1.166 29.188 30.300 0.090 0.000 0.851 294 R HN 0.303 nan 8.270 nan 0.000 0.434 295 L N 1.270 122.557 121.223 0.107 0.000 2.017 295 L HA -0.161 4.180 4.340 0.000 0.000 0.208 295 L C 2.252 179.135 176.870 0.021 0.000 1.073 295 L CA 1.452 56.326 54.840 0.057 0.000 0.745 295 L CB -0.846 41.250 42.059 0.061 0.000 0.894 295 L HN 0.101 nan 8.230 nan 0.000 0.432 296 L N -0.010 121.243 121.223 0.049 0.000 1.970 296 L HA -0.077 4.263 4.340 0.000 0.000 0.212 296 L C 2.386 179.264 176.870 0.015 0.000 1.071 296 L CA 2.394 57.213 54.840 -0.035 0.000 0.751 296 L CB -1.607 40.493 42.059 0.067 0.000 0.889 296 L HN 0.314 nan 8.230 nan 0.000 0.432 297 G N -1.247 107.597 108.800 0.073 0.000 2.476 297 G HA2 -0.355 3.605 3.960 0.000 0.000 0.218 297 G HA3 -0.355 3.605 3.960 0.000 0.000 0.218 297 G C 1.497 176.408 174.900 0.019 0.000 1.164 297 G CA 0.854 45.981 45.100 0.046 0.000 0.768 297 G HN 0.564 nan 8.290 nan 0.000 0.560 298 Q N 0.173 119.985 119.800 0.021 0.000 2.020 298 Q HA -0.130 4.210 4.340 0.000 0.000 0.202 298 Q C 2.628 178.624 176.000 -0.006 0.000 0.982 298 Q CA 2.171 57.978 55.803 0.007 0.000 0.838 298 Q CB -0.804 27.941 28.738 0.011 0.000 0.899 298 Q HN 0.415 nan 8.270 nan 0.000 0.423 299 T N 0.889 115.433 114.554 -0.017 0.000 2.720 299 T HA -0.113 4.237 4.350 0.000 0.000 0.268 299 T C 2.113 176.796 174.700 -0.027 0.000 1.037 299 T CA 1.540 63.621 62.100 -0.031 0.000 1.144 299 T CB -0.291 68.542 68.868 -0.058 0.000 0.864 299 T HN 0.281 nan 8.240 nan 0.000 0.444 300 S N 0.723 116.407 115.700 -0.026 0.000 2.374 300 S HA -0.121 4.349 4.470 0.000 0.000 0.227 300 S C 2.278 176.867 174.600 -0.018 0.000 1.037 300 S CA 1.076 59.263 58.200 -0.021 0.000 1.024 300 S CB -0.539 62.651 63.200 -0.015 0.000 0.861 300 S HN 0.292 nan 8.310 nan 0.000 0.456 301 V N 1.965 121.871 119.914 -0.014 0.000 2.323 301 V HA -0.154 3.966 4.120 0.000 0.000 0.244 301 V C 2.043 178.130 176.094 -0.013 0.000 1.041 301 V CA 1.828 64.120 62.300 -0.014 0.000 1.025 301 V CB -0.838 30.978 31.823 -0.010 0.000 0.656 301 V HN 0.332 nan 8.190 nan 0.000 0.451 302 D N -0.034 120.359 120.400 -0.012 0.000 2.133 302 D HA -0.236 4.404 4.640 0.000 0.000 0.192 302 D C 2.271 178.565 176.300 -0.011 0.000 1.001 302 D CA 1.830 55.823 54.000 -0.011 0.000 0.844 302 D CB -0.282 40.511 40.800 -0.011 0.000 0.944 302 D HN 0.310 nan 8.370 nan 0.000 0.447 303 R N 0.187 120.679 120.500 -0.013 0.000 2.075 303 R HA -0.061 4.279 4.340 0.000 0.000 0.232 303 R C 2.109 178.405 176.300 -0.007 0.000 1.126 303 R CA 0.780 56.874 56.100 -0.010 0.000 0.963 303 R CB -0.754 29.540 30.300 -0.011 0.000 0.858 303 R HN 0.168 nan 8.270 nan 0.000 0.435 304 L N 0.378 121.594 121.223 -0.011 0.000 2.187 304 L HA -0.061 4.279 4.340 0.000 0.000 0.213 304 L C 1.746 178.610 176.870 -0.010 0.000 1.100 304 L CA 1.604 56.436 54.840 -0.013 0.000 0.765 304 L CB -0.191 41.855 42.059 -0.022 0.000 0.904 304 L HN 0.315 nan 8.230 nan 0.000 0.437 305 L N -1.619 119.598 121.223 -0.009 0.000 2.095 305 L HA -0.151 4.189 4.340 0.000 0.000 0.204 305 L C 2.543 179.410 176.870 -0.004 0.000 1.080 305 L CA 0.933 55.769 54.840 -0.007 0.000 0.759 305 L CB -0.513 41.541 42.059 -0.007 0.000 0.914 305 L HN 0.322 nan 8.230 nan 0.000 0.439 306 Q N 0.175 119.972 119.800 -0.004 0.000 2.050 306 Q HA -0.205 4.135 4.340 0.000 0.000 0.202 306 Q C 2.368 178.369 176.000 0.001 0.000 0.980 306 Q CA 1.426 57.228 55.803 -0.002 0.000 0.840 306 Q CB -0.209 28.528 28.738 -0.002 0.000 0.898 306 Q HN 0.483 nan 8.270 nan 0.000 0.424 307 L N 0.026 121.250 121.223 0.002 0.000 2.046 307 L HA -0.194 4.146 4.340 0.000 0.000 0.208 307 L C 2.592 179.465 176.870 0.005 0.000 1.077 307 L CA 0.961 55.805 54.840 0.006 0.000 0.747 307 L CB -0.499 41.566 42.059 0.010 0.000 0.896 307 L HN 0.199 nan 8.230 nan 0.000 0.432 308 S N -0.683 115.017 115.700 0.001 0.000 2.442 308 S HA -0.191 4.279 4.470 0.000 0.000 0.236 308 S C 1.566 176.167 174.600 0.001 0.000 1.007 308 S CA 1.162 59.362 58.200 0.000 0.000 0.965 308 S CB -0.083 63.115 63.200 -0.003 0.000 0.773 308 S HN 0.463 nan 8.310 nan 0.000 0.504 309 Q N -0.104 119.697 119.800 0.001 0.000 2.217 309 Q HA 0.285 4.625 4.340 0.000 0.000 0.226 309 Q C 0.948 176.950 176.000 0.002 0.000 0.875 309 Q CA 0.131 55.934 55.803 0.001 0.000 0.974 309 Q CB 0.137 28.875 28.738 -0.000 0.000 1.079 309 Q HN 0.591 nan 8.270 nan 0.000 0.463 310 G N 1.618 110.421 108.800 0.004 0.000 2.361 310 G HA2 -0.361 3.599 3.960 0.000 0.000 0.294 310 G HA3 -0.361 3.599 3.960 0.000 0.000 0.294 310 G C 0.016 174.919 174.900 0.004 0.000 1.004 310 G CA 0.549 45.652 45.100 0.005 0.000 0.870 310 G HN 0.461 nan 8.290 nan 0.000 0.510 311 Q N -0.311 119.491 119.800 0.004 0.000 2.314 311 Q HA 0.575 4.915 4.340 0.000 0.000 0.258 311 Q C 0.764 176.766 176.000 0.005 0.000 0.954 311 Q CA 0.007 55.812 55.803 0.003 0.000 0.890 311 Q CB 0.651 29.390 28.738 0.001 0.000 1.210 311 Q HN 0.675 nan 8.270 nan 0.000 0.410 312 A N 4.089 126.911 122.820 0.004 0.000 2.906 312 A HA 0.298 4.618 4.320 0.000 0.000 0.289 312 A C 0.046 177.633 177.584 0.005 0.000 1.675 312 A CA -0.269 51.770 52.037 0.005 0.000 1.372 312 A CB -0.782 18.220 19.000 0.004 0.000 1.091 312 A HN 0.609 nan 8.150 nan 0.000 0.579 313 V N -1.176 118.742 119.914 0.006 0.000 2.872 313 V HA 0.292 4.412 4.120 0.000 0.000 0.367 313 V C -0.024 176.076 176.094 0.011 0.000 1.343 313 V CA -0.927 61.377 62.300 0.006 0.000 1.219 313 V CB -0.414 31.410 31.823 0.003 0.000 1.308 313 V HN 0.400 nan 8.190 nan 0.000 0.610 314 K N 2.036 122.444 120.400 0.013 0.000 2.258 314 K HA 0.686 5.006 4.320 0.000 0.000 0.264 314 K C 0.805 177.416 176.600 0.018 0.000 1.007 314 K CA 1.265 57.564 56.287 0.019 0.000 0.941 314 K CB 1.229 33.740 32.500 0.018 0.000 0.966 314 K HN 1.022 nan 8.250 nan 0.000 0.480 315 G N 1.363 110.178 108.800 0.024 0.000 2.342 315 G HA2 -0.200 3.760 3.960 0.000 0.000 0.220 315 G HA3 -0.200 3.760 3.960 0.000 0.000 0.220 315 G C -1.104 173.812 174.900 0.026 0.000 1.243 315 G CA -0.618 44.494 45.100 0.020 0.000 1.083 315 G HN 0.662 nan 8.290 nan 0.000 0.500 316 N N 0.487 119.198 118.700 0.019 0.000 2.362 316 N HA 0.510 5.250 4.740 0.000 0.000 0.298 316 N C -0.644 174.870 175.510 0.008 0.000 1.048 316 N CA -0.216 52.846 53.050 0.021 0.000 0.858 316 N CB 1.983 40.484 38.487 0.023 0.000 1.218 316 N HN 0.772 nan 8.380 nan 0.000 0.488 317 Q N 2.568 122.368 119.800 -0.001 0.000 2.342 317 Q HA 0.450 4.790 4.340 0.000 0.000 0.267 317 Q C -1.468 174.507 176.000 -0.042 0.000 1.038 317 Q CA -0.843 54.946 55.803 -0.023 0.000 0.832 317 Q CB 1.483 30.201 28.738 -0.034 0.000 1.323 317 Q HN 0.481 nan 8.270 nan 0.000 0.448 318 L N 3.470 124.663 121.223 -0.049 0.000 2.305 318 L HA 0.398 4.738 4.340 0.000 0.000 0.284 318 L C -1.168 175.645 176.870 -0.094 0.000 1.013 318 L CA -0.425 54.377 54.840 -0.063 0.000 0.819 318 L CB 1.489 43.524 42.059 -0.041 0.000 1.227 318 L HN 0.579 nan 8.230 nan 0.000 0.417 319 L N 6.985 128.105 121.223 -0.171 0.000 2.289 319 L HA 0.565 4.905 4.340 0.000 0.000 0.285 319 L C -1.881 174.982 176.870 -0.013 0.000 1.049 319 L CA -1.724 52.991 54.840 -0.209 0.000 0.804 319 L CB 0.921 42.600 42.059 -0.634 0.000 1.195 319 L HN 0.429 nan 8.230 nan 0.000 0.428 320 P HA 0.216 nan 4.420 nan 0.000 0.270 320 P C -0.824 176.572 177.300 0.160 0.000 1.223 320 P CA -0.068 63.075 63.100 0.072 0.000 0.785 320 P CB 1.338 33.054 31.700 0.027 0.000 0.923 321 V N -2.084 117.868 119.914 0.063 0.000 3.167 321 V HA 0.927 5.047 4.120 0.000 0.000 0.310 321 V C -0.662 175.382 176.094 -0.083 0.000 1.207 321 V CA -0.843 61.436 62.300 -0.034 0.000 1.059 321 V CB 1.556 33.324 31.823 -0.090 0.000 1.079 321 V HN 0.891 nan 8.190 nan 0.000 0.446 322 S N 0.806 116.417 115.700 -0.149 0.000 2.588 322 S HA 0.731 5.201 4.470 0.000 0.000 0.269 322 S C -1.441 173.060 174.600 -0.166 0.000 1.157 322 S CA -0.693 57.430 58.200 -0.129 0.000 0.824 322 S CB 1.527 64.667 63.200 -0.099 0.000 1.126 322 S HN 1.806 nan 8.310 nan 0.000 0.464 323 L N 1.798 122.936 121.223 -0.142 0.000 2.292 323 L HA 0.744 5.084 4.340 0.000 0.000 0.284 323 L C -1.093 175.681 176.870 -0.160 0.000 1.065 323 L CA -0.260 54.478 54.840 -0.169 0.000 0.806 323 L CB 1.261 43.213 42.059 -0.179 0.000 1.175 323 L HN 0.649 nan 8.230 nan 0.000 0.431 324 V N 5.671 125.484 119.914 -0.168 0.000 2.304 324 V HA 0.333 4.453 4.120 0.000 0.000 0.278 324 V C -0.004 176.008 176.094 -0.137 0.000 1.018 324 V CA -0.860 61.359 62.300 -0.135 0.000 0.814 324 V CB 0.718 32.467 31.823 -0.124 0.000 1.021 324 V HN 0.661 nan 8.190 nan 0.000 0.440 325 K N 4.524 124.846 120.400 -0.131 0.000 2.378 325 K HA 0.406 4.726 4.320 0.000 0.000 0.288 325 K C 0.086 176.659 176.600 -0.046 0.000 1.057 325 K CA -0.179 56.043 56.287 -0.109 0.000 0.971 325 K CB 1.216 33.670 32.500 -0.076 0.000 0.975 325 K HN 0.462 nan 8.250 nan 0.000 0.475 326 R N 1.420 121.905 120.500 -0.024 0.000 2.769 326 R HA 0.285 4.625 4.340 0.000 0.000 0.117 326 R C 0.480 176.796 176.300 0.027 0.000 1.152 326 R CA -0.223 55.875 56.100 -0.004 0.000 0.887 326 R CB 0.359 30.652 30.300 -0.011 0.000 1.099 326 R HN 0.200 nan 8.270 nan 0.000 0.398 327 K N 0.284 120.705 120.400 0.036 0.000 2.413 327 K HA 0.158 4.478 4.320 0.000 0.000 0.204 327 K C 0.726 177.361 176.600 0.057 0.000 1.041 327 K CA 0.445 56.760 56.287 0.047 0.000 1.082 327 K CB 1.214 33.738 32.500 0.040 0.000 0.871 327 K HN 0.660 nan 8.250 nan 0.000 0.535 328 T N -1.086 113.506 114.554 0.063 0.000 3.100 328 T HA -0.012 4.338 4.350 0.000 0.000 0.253 328 T C 0.910 175.647 174.700 0.063 0.000 1.118 328 T CA 0.030 62.166 62.100 0.061 0.000 1.058 328 T CB -0.308 68.599 68.868 0.064 0.000 0.953 328 T HN 0.101 nan 8.240 nan 0.000 0.515 329 T N 0.959 115.573 114.554 0.100 0.000 2.893 329 T HA 0.750 5.100 4.350 0.000 0.000 0.324 329 T C -0.483 174.290 174.700 0.123 0.000 1.082 329 T CA -0.875 61.303 62.100 0.129 0.000 0.983 329 T CB 0.709 69.755 68.868 0.297 0.000 1.005 329 T HN 0.274 nan 8.240 nan 0.000 0.475 330 L N 0.000 121.291 121.223 0.113 0.000 2.949 330 L HA 0.000 4.340 4.340 0.000 0.000 0.249 330 L CA 0.000 54.892 54.840 0.086 0.000 0.813 330 L CB 0.000 42.095 42.059 0.060 0.000 0.961 330 L HN 0.000 nan 8.230 nan 0.000 0.502