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 2gsi_1_B DATA FIRST_RESID 2 DATA SEQUENCE VQLQQSGAEL VRSGASVKLS cTASGFNIKD YYMYWVKLRP EQGLEWIGWI DATA SEQUENCE PENGDTEYVP TFQGKVTMTA DTSSNTAYLQ LTSEDTAVYY cNAGVITMMD DATA SEQUENCE YWGQGTTVTT SSAKTTPPSV YPLAPXXXXX XXXXSMVTLG cLVKGYFPEP DATA SEQUENCE VTVXTWXXXX NSGSLSSGXV HTFPAVLQSX XDLYTLSSSV TVPSSXTWPX DATA SEQUENCE SQTVTXcNVA HPASSTKVDK KIXXVPR 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.202 176.094 0.180 0.000 1.182 2 V CA 0.000 62.401 62.300 0.168 0.000 1.235 2 V CB 0.000 31.975 31.823 0.253 0.000 1.184 3 Q N 1.990 121.851 119.800 0.101 0.000 2.289 3 Q HA 0.861 5.201 4.340 0.000 0.000 0.270 3 Q C -1.376 174.649 176.000 0.043 0.000 1.038 3 Q CA -0.492 55.369 55.803 0.096 0.000 0.812 3 Q CB 2.655 31.423 28.738 0.050 0.000 1.300 3 Q HN 0.508 nan 8.270 nan 0.000 0.427 4 L N 2.424 123.701 121.223 0.089 0.000 2.289 4 L HA 0.474 4.814 4.340 0.000 0.000 0.285 4 L C -0.014 176.864 176.870 0.013 0.000 1.049 4 L CA -0.726 54.121 54.840 0.012 0.000 0.804 4 L CB 1.816 43.901 42.059 0.043 0.000 1.195 4 L HN 0.745 nan 8.230 nan 0.000 0.428 5 Q N 4.116 123.897 119.800 -0.031 0.000 2.333 5 Q HA 0.376 4.716 4.340 0.000 0.000 0.268 5 Q C -1.072 174.920 176.000 -0.013 0.000 1.007 5 Q CA -0.523 55.275 55.803 -0.009 0.000 0.810 5 Q CB 2.897 31.622 28.738 -0.021 0.000 1.264 5 Q HN 0.589 nan 8.270 nan 0.000 0.452 6 Q N 0.699 120.512 119.800 0.021 0.000 2.212 6 Q HA 0.384 4.724 4.340 0.000 0.000 0.238 6 Q C 0.156 176.177 176.000 0.035 0.000 0.955 6 Q CA -0.502 55.327 55.803 0.044 0.000 0.906 6 Q CB 1.292 30.080 28.738 0.084 0.000 1.215 6 Q HN 0.660 nan 8.270 nan 0.000 0.478 7 S N -0.144 115.581 115.700 0.042 0.000 2.626 7 S HA 0.384 4.855 4.470 0.000 0.000 0.257 7 S C 0.548 175.156 174.600 0.013 0.000 1.288 7 S CA -0.595 57.618 58.200 0.022 0.000 0.980 7 S CB 0.255 63.470 63.200 0.025 0.000 0.975 7 S HN 0.713 nan 8.310 nan 0.000 0.577 8 G N -0.603 108.195 108.800 -0.003 0.000 2.616 8 G HA2 0.509 4.469 3.960 0.000 0.000 0.268 8 G HA3 0.509 4.469 3.960 0.000 0.000 0.268 8 G C 0.105 174.992 174.900 -0.021 0.000 1.213 8 G CA -0.532 44.558 45.100 -0.016 0.000 0.926 8 G HN 1.149 nan 8.290 nan 0.000 0.523 9 A N -0.144 122.656 122.820 -0.033 0.000 2.498 9 A HA 0.454 4.775 4.320 0.000 0.000 0.239 9 A C 0.239 177.794 177.584 -0.048 0.000 1.068 9 A CA 0.181 52.195 52.037 -0.037 0.000 0.766 9 A CB 0.210 19.179 19.000 -0.051 0.000 1.003 9 A HN 0.496 nan 8.150 nan 0.000 0.497 10 E N 0.935 121.111 120.200 -0.040 0.000 2.176 10 E HA 0.419 4.770 4.350 0.000 0.000 0.267 10 E C -1.422 175.154 176.600 -0.041 0.000 0.893 10 E CA -0.682 55.692 56.400 -0.044 0.000 0.761 10 E CB 1.941 31.614 29.700 -0.045 0.000 1.133 10 E HN 0.492 nan 8.360 nan 0.000 0.409 11 L N 4.030 125.224 121.223 -0.050 0.000 2.307 11 L HA 0.563 4.903 4.340 0.000 0.000 0.284 11 L C -0.897 175.973 176.870 -0.001 0.000 1.023 11 L CA -0.830 53.992 54.840 -0.031 0.000 0.810 11 L CB 1.512 43.525 42.059 -0.076 0.000 1.231 11 L HN 0.323 nan 8.230 nan 0.000 0.423 12 V N 2.186 122.115 119.914 0.025 0.000 3.048 12 V HA 0.643 4.764 4.120 0.000 0.000 0.303 12 V C -0.483 175.636 176.094 0.041 0.000 1.214 12 V CA -1.085 61.228 62.300 0.022 0.000 0.984 12 V CB 1.754 33.574 31.823 -0.006 0.000 1.054 12 V HN 0.804 nan 8.190 nan 0.000 0.430 13 R N 1.573 122.093 120.500 0.034 0.000 2.594 13 R HA 0.419 4.759 4.340 0.000 0.000 0.272 13 R C 0.582 176.899 176.300 0.028 0.000 1.074 13 R CA 0.023 56.146 56.100 0.038 0.000 1.105 13 R CB 1.108 31.425 30.300 0.029 0.000 1.008 13 R HN 0.932 nan 8.270 nan 0.000 0.472 14 S N 1.183 116.903 115.700 0.033 0.000 2.752 14 S HA 0.131 4.601 4.470 0.000 0.000 0.329 14 S C 1.096 175.704 174.600 0.013 0.000 1.204 14 S CA 1.064 59.279 58.200 0.025 0.000 1.252 14 S CB -0.512 62.704 63.200 0.026 0.000 1.053 14 S HN 0.840 nan 8.310 nan 0.000 0.533 15 G N 3.341 112.145 108.800 0.006 0.000 2.797 15 G HA2 0.003 3.963 3.960 0.000 0.000 0.195 15 G HA3 0.003 3.963 3.960 0.000 0.000 0.195 15 G C 0.333 175.228 174.900 -0.009 0.000 1.026 15 G CA -0.041 45.057 45.100 -0.002 0.000 0.759 15 G HN 1.252 nan 8.290 nan 0.000 0.475 16 A N 0.412 123.227 122.820 -0.009 0.000 2.292 16 A HA 0.778 5.098 4.320 0.000 0.000 0.265 16 A C 0.724 178.288 177.584 -0.032 0.000 1.133 16 A CA 1.147 53.173 52.037 -0.019 0.000 0.807 16 A CB 0.351 19.342 19.000 -0.016 0.000 1.102 16 A HN 1.080 nan 8.150 nan 0.000 0.502 17 S N -2.041 113.632 115.700 -0.045 0.000 2.621 17 S HA 0.652 5.123 4.470 0.000 0.000 0.302 17 S C -0.601 173.955 174.600 -0.075 0.000 1.093 17 S CA -0.418 57.743 58.200 -0.066 0.000 1.017 17 S CB 1.610 64.766 63.200 -0.074 0.000 1.077 17 S HN 1.296 nan 8.310 nan 0.000 0.517 18 V N 1.091 120.943 119.914 -0.103 0.000 3.130 18 V HA 0.709 4.830 4.120 0.000 0.000 0.310 18 V C -1.680 174.329 176.094 -0.141 0.000 1.158 18 V CA -0.735 61.500 62.300 -0.109 0.000 1.029 18 V CB 2.189 33.948 31.823 -0.107 0.000 1.057 18 V HN 0.807 nan 8.190 nan 0.000 0.436 19 K N 4.102 124.431 120.400 -0.119 0.000 2.426 19 K HA 0.606 4.927 4.320 0.000 0.000 0.254 19 K C -1.766 174.785 176.600 -0.081 0.000 0.936 19 K CA -0.646 55.571 56.287 -0.117 0.000 0.801 19 K CB 1.715 34.161 32.500 -0.089 0.000 1.139 19 K HN 0.713 nan 8.250 nan 0.000 0.424 20 L N 2.937 124.078 121.223 -0.137 0.000 2.317 20 L HA 0.415 4.755 4.340 0.000 0.000 0.281 20 L C 0.144 177.030 176.870 0.026 0.000 1.024 20 L CA -0.769 54.013 54.840 -0.096 0.000 0.810 20 L CB 1.827 43.745 42.059 -0.235 0.000 1.240 20 L HN 0.687 nan 8.230 nan 0.000 0.427 21 S N 0.985 116.740 115.700 0.091 0.000 2.578 21 S HA 0.625 5.095 4.470 0.000 0.000 0.301 21 S C -0.723 173.922 174.600 0.074 0.000 1.091 21 S CA -0.801 57.399 58.200 0.000 0.000 1.032 21 S CB 2.003 65.199 63.200 -0.006 0.000 1.064 21 S HN 0.718 nan 8.310 nan 0.000 0.508 22 c N 2.740 121.326 118.600 -0.023 0.000 2.571 22 c HA 0.742 5.313 4.570 0.000 0.000 0.343 22 c C -0.219 173.775 174.090 -0.161 0.000 1.082 22 c CA -0.051 56.258 56.329 -0.035 0.000 1.339 22 c CB -0.019 42.457 42.510 -0.057 0.000 1.893 22 c HN 1.058 nan 8.230 nan 0.000 0.445 23 T N 4.602 119.065 114.554 -0.152 0.000 2.779 23 T HA 0.721 5.071 4.350 0.000 0.000 0.280 23 T C 0.209 174.766 174.700 -0.238 0.000 0.987 23 T CA 0.167 62.151 62.100 -0.193 0.000 0.966 23 T CB 0.990 69.769 68.868 -0.148 0.000 0.933 23 T HN 1.288 nan 8.240 nan 0.000 0.442 24 A N 3.627 126.224 122.820 -0.372 0.000 2.286 24 A HA 0.742 5.062 4.320 0.000 0.000 0.286 24 A C 0.232 177.514 177.584 -0.504 0.000 1.097 24 A CA -0.605 51.061 52.037 -0.619 0.000 0.821 24 A CB 0.830 19.065 19.000 -1.275 0.000 1.076 24 A HN 0.924 nan 8.150 nan 0.000 0.490 25 S N -0.441 114.964 115.700 -0.491 0.000 2.614 25 S HA 0.557 5.027 4.470 0.000 0.000 0.275 25 S C 0.289 174.757 174.600 -0.221 0.000 1.161 25 S CA 0.682 58.706 58.200 -0.292 0.000 0.969 25 S CB 0.782 63.893 63.200 -0.149 0.000 1.059 25 S HN 2.627 nan 8.310 nan 0.000 0.482 26 G N 2.967 111.673 108.800 -0.155 0.000 2.157 26 G HA2 -0.128 3.833 3.960 0.000 0.000 0.239 26 G HA3 -0.128 3.833 3.960 0.000 0.000 0.239 26 G C -0.157 174.815 174.900 0.119 0.000 0.982 26 G CA 0.516 45.616 45.100 -0.001 0.000 0.650 26 G HN 1.768 nan 8.290 nan 0.000 0.527 27 F N -0.895 118.943 119.950 -0.187 0.000 2.773 27 F HA 0.663 5.190 4.527 0.000 0.000 0.314 27 F C -0.768 174.966 175.800 -0.110 0.000 1.160 27 F CA -1.226 56.694 58.000 -0.132 0.000 0.920 27 F CB 0.519 39.388 39.000 -0.218 0.000 1.323 27 F HN 0.145 nan 8.300 nan 0.000 0.457 28 N N 1.332 120.092 118.700 0.101 0.000 2.417 28 N HA 0.467 5.207 4.740 0.000 0.000 0.300 28 N C -0.250 175.352 175.510 0.154 0.000 1.102 28 N CA -0.722 52.315 53.050 -0.022 0.000 0.886 28 N CB 3.036 41.520 38.487 -0.006 0.000 1.203 28 N HN 0.964 nan 8.380 nan 0.000 0.496 29 I N -1.520 119.053 120.570 0.006 0.000 3.832 29 I HA 0.119 4.289 4.170 0.000 0.000 0.324 29 I C 0.361 176.545 176.117 0.111 0.000 1.447 29 I CA -0.271 61.081 61.300 0.087 0.000 1.242 29 I CB -0.400 37.564 38.000 -0.060 0.000 1.212 29 I HN 0.535 nan 8.210 nan 0.000 0.415 30 K N -1.472 119.001 120.400 0.121 0.000 2.477 30 K HA 0.283 4.603 4.320 0.000 0.000 0.208 30 K C -0.126 176.478 176.600 0.008 0.000 1.117 30 K CA -0.310 55.998 56.287 0.036 0.000 1.039 30 K CB 0.296 32.804 32.500 0.014 0.000 0.937 30 K HN 0.124 nan 8.250 nan 0.000 0.570 31 D N 0.331 120.801 120.400 0.116 0.000 2.349 31 D HA 0.120 4.760 4.640 0.000 0.000 0.214 31 D C -0.429 175.665 176.300 -0.343 0.000 1.063 31 D CA 0.476 54.432 54.000 -0.074 0.000 0.847 31 D CB 0.218 41.021 40.800 0.005 0.000 0.933 31 D HN 0.112 nan 8.370 nan 0.000 0.513 32 Y N -1.127 119.120 120.300 -0.089 0.000 2.698 32 Y HA 0.404 4.954 4.550 0.000 0.000 0.332 32 Y C -0.688 175.026 175.900 -0.311 0.000 1.119 32 Y CA -1.297 56.734 58.100 -0.116 0.000 1.109 32 Y CB 0.702 39.182 38.460 0.033 0.000 1.308 32 Y HN -0.284 nan 8.280 nan 0.000 0.499 33 Y N 0.720 121.015 120.300 -0.008 0.000 2.331 33 Y HA 0.486 5.037 4.550 0.000 0.000 0.338 33 Y C -0.337 175.342 175.900 -0.368 0.000 0.992 33 Y CA -0.859 57.065 58.100 -0.292 0.000 1.121 33 Y CB 1.283 39.287 38.460 -0.759 0.000 1.184 33 Y HN 0.321 nan 8.280 nan 0.000 0.469 34 M N 4.046 123.600 119.600 -0.077 0.000 2.120 34 M HA 0.273 4.753 4.480 0.000 0.000 0.354 34 M C -1.380 174.804 176.300 -0.194 0.000 1.287 34 M CA -0.280 54.934 55.300 -0.144 0.000 1.103 34 M CB -0.114 32.455 32.600 -0.050 0.000 1.623 34 M HN 0.459 nan 8.290 nan 0.000 0.471 35 Y N 1.665 121.878 120.300 -0.145 0.000 2.453 35 Y HA 0.599 5.149 4.550 0.000 0.000 0.326 35 Y C -0.868 174.744 175.900 -0.480 0.000 1.186 35 Y CA -0.335 57.692 58.100 -0.122 0.000 1.200 35 Y CB 1.281 39.643 38.460 -0.162 0.000 1.247 35 Y HN 0.606 nan 8.280 nan 0.000 0.482 36 W N 0.556 121.823 121.300 -0.055 0.000 2.819 36 W HA 0.731 5.391 4.660 0.000 0.000 0.337 36 W C -1.687 174.627 176.519 -0.343 0.000 1.077 36 W CA -0.809 56.450 57.345 -0.143 0.000 1.226 36 W CB 1.816 31.247 29.460 -0.047 0.000 1.419 36 W HN 0.059 nan 8.180 nan 0.000 0.502 37 V N 2.665 122.573 119.914 -0.010 0.000 2.612 37 V HA 0.309 4.429 4.120 0.000 0.000 0.301 37 V C -0.548 175.570 176.094 0.039 0.000 1.059 37 V CA -1.493 60.719 62.300 -0.146 0.000 0.886 37 V CB 1.554 33.201 31.823 -0.292 0.000 1.007 37 V HN 0.454 nan 8.190 nan 0.000 0.426 38 K N 4.086 124.456 120.400 -0.051 0.000 2.183 38 K HA 0.686 5.007 4.320 0.000 0.000 0.274 38 K C -1.203 175.367 176.600 -0.050 0.000 1.009 38 K CA -0.624 55.525 56.287 -0.229 0.000 0.888 38 K CB 1.361 33.726 32.500 -0.225 0.000 1.078 38 K HN 0.529 nan 8.250 nan 0.000 0.459 39 L N 5.490 126.671 121.223 -0.070 0.000 2.366 39 L HA 0.393 4.733 4.340 0.000 0.000 0.266 39 L C -0.895 175.980 176.870 0.008 0.000 1.010 39 L CA -0.266 54.607 54.840 0.056 0.000 0.879 39 L CB 0.780 42.968 42.059 0.214 0.000 1.228 39 L HN 0.621 nan 8.230 nan 0.000 0.439 40 R N 4.979 125.491 120.500 0.021 0.000 2.438 40 R HA 0.367 4.707 4.340 0.000 0.000 0.287 40 R C -2.226 174.107 176.300 0.054 0.000 1.077 40 R CA -1.450 54.671 56.100 0.035 0.000 1.034 40 R CB 0.240 30.569 30.300 0.049 0.000 0.993 40 R HN 0.426 nan 8.270 nan 0.000 0.459 41 P HA 0.111 nan 4.420 nan 0.000 0.286 41 P C -1.125 176.213 177.300 0.063 0.000 1.321 41 P CA -0.250 62.890 63.100 0.067 0.000 0.790 41 P CB 0.777 32.523 31.700 0.076 0.000 0.897 42 E N 0.092 120.327 120.200 0.059 0.000 2.298 42 E HA -0.201 4.149 4.350 0.000 0.000 0.235 42 E C -0.170 176.460 176.600 0.050 0.000 1.167 42 E CA 0.752 57.182 56.400 0.051 0.000 0.708 42 E CB -1.620 28.109 29.700 0.050 0.000 1.236 42 E HN 0.581 nan 8.360 nan 0.000 0.386 43 Q N -1.575 118.257 119.800 0.053 0.000 2.813 43 Q HA 0.587 4.927 4.340 0.000 0.000 0.338 43 Q C 0.063 176.100 176.000 0.062 0.000 0.785 43 Q CA -0.557 55.279 55.803 0.055 0.000 0.834 43 Q CB 1.071 29.843 28.738 0.057 0.000 1.329 43 Q HN 0.180 nan 8.270 nan 0.000 0.511 44 G N 0.198 109.041 108.800 0.072 0.000 2.547 44 G HA2 0.545 4.506 3.960 0.000 0.000 0.291 44 G HA3 0.545 4.506 3.960 0.000 0.000 0.291 44 G C -0.845 174.121 174.900 0.110 0.000 1.211 44 G CA -0.589 44.562 45.100 0.085 0.000 0.950 44 G HN 0.334 nan 8.290 nan 0.000 0.504 45 L N 0.654 121.958 121.223 0.135 0.000 2.313 45 L HA 0.267 4.608 4.340 0.000 0.000 0.282 45 L C 0.337 177.356 176.870 0.248 0.000 1.092 45 L CA -0.037 54.915 54.840 0.187 0.000 0.831 45 L CB 0.734 42.930 42.059 0.228 0.000 1.159 45 L HN 0.481 nan 8.230 nan 0.000 0.442 46 E N 2.634 122.982 120.200 0.246 0.000 2.231 46 E HA 0.206 4.556 4.350 0.000 0.000 0.277 46 E C -1.098 175.716 176.600 0.358 0.000 0.999 46 E CA -0.486 56.112 56.400 0.330 0.000 0.827 46 E CB 1.575 31.499 29.700 0.373 0.000 1.101 46 E HN 0.461 nan 8.360 nan 0.000 0.393 47 W N 4.306 125.717 121.300 0.186 0.000 2.351 47 W HA 0.233 4.893 4.660 0.000 0.000 0.311 47 W C 0.165 176.759 176.519 0.126 0.000 1.168 47 W CA -0.408 57.034 57.345 0.161 0.000 1.200 47 W CB 0.774 30.329 29.460 0.158 0.000 1.221 47 W HN 0.656 nan 8.180 nan 0.000 0.519 48 I N 3.476 124.030 120.570 -0.026 0.000 3.081 48 I HA 0.233 4.403 4.170 0.000 0.000 0.274 48 I C 1.198 177.417 176.117 0.170 0.000 1.178 48 I CA 0.820 61.989 61.300 -0.218 0.000 1.460 48 I CB -0.022 37.623 38.000 -0.592 0.000 1.137 48 I HN 0.553 nan 8.210 nan 0.000 0.443 49 G N 0.551 109.542 108.800 0.319 0.000 2.278 49 G HA2 0.022 3.982 3.960 0.000 0.000 0.265 49 G HA3 0.022 3.982 3.960 0.000 0.000 0.265 49 G C -2.095 173.118 174.900 0.521 0.000 1.329 49 G CA -0.359 45.001 45.100 0.432 0.000 1.017 49 G HN 0.215 nan 8.290 nan 0.000 0.472 50 W N -1.072 120.386 121.300 0.263 0.000 3.042 50 W HA 0.843 5.503 4.660 0.000 0.000 0.342 50 W C -0.958 175.632 176.519 0.119 0.000 1.240 50 W CA -0.865 56.572 57.345 0.153 0.000 1.166 50 W CB 0.963 30.413 29.460 -0.017 0.000 1.469 50 W HN 0.947 nan 8.180 nan 0.000 0.579 51 I N 0.791 121.629 120.570 0.447 0.000 3.911 51 I HA 0.714 4.884 4.170 0.000 0.000 0.262 51 I C -2.511 173.894 176.117 0.479 0.000 1.097 51 I CA -2.261 59.243 61.300 0.340 0.000 1.318 51 I CB 2.768 40.906 38.000 0.228 0.000 1.350 51 I HN 0.170 nan 8.210 nan 0.000 0.439 52 P HA 0.318 nan 4.420 nan 0.000 0.418 52 P C -1.161 176.153 177.300 0.023 0.000 1.131 52 P CA -0.069 63.065 63.100 0.056 0.000 1.358 52 P CB 0.704 32.435 31.700 0.052 0.000 2.498 53 E N 1.349 121.560 120.200 0.019 0.000 2.646 53 E HA 0.058 4.408 4.350 0.000 0.000 0.207 53 E C 0.470 177.081 176.600 0.019 0.000 0.922 53 E CA 0.301 56.702 56.400 0.002 0.000 1.482 53 E CB 0.404 30.081 29.700 -0.038 0.000 1.509 53 E HN 0.033 nan 8.360 nan 0.000 0.831 54 N N -0.863 117.863 118.700 0.043 0.000 2.036 54 N HA 0.151 4.891 4.740 0.000 0.000 0.228 54 N C 0.891 176.436 175.510 0.059 0.000 1.368 54 N CA 0.457 53.537 53.050 0.051 0.000 0.846 54 N CB 0.652 39.176 38.487 0.062 0.000 1.145 54 N HN 0.165 nan 8.380 nan 0.000 0.502 55 G N 0.477 109.319 108.800 0.070 0.000 2.249 55 G HA2 -0.297 3.663 3.960 0.000 0.000 0.273 55 G HA3 -0.297 3.663 3.960 0.000 0.000 0.273 55 G C -0.876 174.053 174.900 0.049 0.000 1.036 55 G CA 0.444 45.582 45.100 0.064 0.000 0.824 55 G HN 0.509 nan 8.290 nan 0.000 0.504 56 D N 0.661 121.114 120.400 0.088 0.000 2.350 56 D HA 0.535 5.175 4.640 0.000 0.000 0.249 56 D C 0.901 177.115 176.300 -0.143 0.000 1.119 56 D CA 1.254 55.276 54.000 0.036 0.000 0.886 56 D CB 0.759 41.678 40.800 0.199 0.000 1.195 56 D HN 0.361 nan 8.370 nan 0.000 0.437 57 T N -0.334 113.972 114.554 -0.413 0.000 2.893 57 T HA 0.608 4.958 4.350 0.000 0.000 0.291 57 T C -0.469 173.543 174.700 -1.148 0.000 1.028 57 T CA -1.069 60.577 62.100 -0.756 0.000 0.995 57 T CB 1.767 70.273 68.868 -0.602 0.000 1.051 57 T HN 0.224 nan 8.240 nan 0.000 0.470 58 E N 1.474 120.736 120.200 -1.564 0.000 2.265 58 E HA 0.322 4.672 4.350 0.000 0.000 0.262 58 E C -1.275 174.876 176.600 -0.747 0.000 0.889 58 E CA -0.644 55.083 56.400 -1.121 0.000 0.789 58 E CB 1.847 31.018 29.700 -0.882 0.000 1.221 58 E HN 0.688 nan 8.360 nan 0.000 0.414 59 Y N 0.510 120.722 120.300 -0.147 0.000 2.376 59 Y HA 0.329 4.879 4.550 0.000 0.000 0.325 59 Y C 0.666 176.628 175.900 0.103 0.000 1.199 59 Y CA -1.228 56.875 58.100 0.004 0.000 1.206 59 Y CB 0.947 39.428 38.460 0.036 0.000 1.229 59 Y HN 0.179 nan 8.280 nan 0.000 0.480 60 V N 3.944 124.087 119.914 0.381 0.000 2.686 60 V HA 0.002 4.122 4.120 0.000 0.000 0.295 60 V C -1.516 174.774 176.094 0.326 0.000 1.055 60 V CA -1.256 61.258 62.300 0.357 0.000 1.050 60 V CB 1.234 33.330 31.823 0.454 0.000 0.984 60 V HN 0.695 nan 8.190 nan 0.000 0.482 61 P HA -0.124 nan 4.420 nan 0.000 0.218 61 P C 1.522 178.883 177.300 0.101 0.000 1.146 61 P CA 1.324 64.510 63.100 0.144 0.000 0.813 61 P CB 0.055 31.818 31.700 0.104 0.000 0.778 62 T N -2.087 112.518 114.554 0.084 0.000 2.962 62 T HA -0.036 4.315 4.350 0.000 0.000 0.270 62 T C 0.904 175.459 174.700 -0.243 0.000 1.088 62 T CA 1.100 63.130 62.100 -0.116 0.000 1.127 62 T CB -0.599 68.131 68.868 -0.230 0.000 0.883 62 T HN 0.120 nan 8.240 nan 0.000 0.493 63 F N 0.520 120.514 119.950 0.074 0.000 2.682 63 F HA 0.355 4.882 4.527 0.000 0.000 0.308 63 F C 1.060 176.841 175.800 -0.031 0.000 1.093 63 F CA -0.757 57.260 58.000 0.028 0.000 1.244 63 F CB 0.093 39.121 39.000 0.047 0.000 1.052 63 F HN -0.043 nan 8.300 nan 0.000 0.573 64 Q N 0.113 120.012 119.800 0.166 0.000 2.361 64 Q HA 0.295 4.635 4.340 0.000 0.000 0.276 64 Q C 1.433 177.449 176.000 0.026 0.000 1.022 64 Q CA 1.084 56.951 55.803 0.107 0.000 0.898 64 Q CB 0.595 29.415 28.738 0.137 0.000 1.246 64 Q HN 0.495 nan 8.270 nan 0.000 0.410 65 G N 2.092 110.885 108.800 -0.012 0.000 2.200 65 G HA2 -0.373 3.588 3.960 0.000 0.000 0.268 65 G HA3 -0.373 3.588 3.960 0.000 0.000 0.268 65 G C 0.775 175.646 174.900 -0.048 0.000 0.986 65 G CA 1.250 46.332 45.100 -0.030 0.000 0.677 65 G HN 0.607 nan 8.290 nan 0.000 0.532 66 K N -0.811 119.557 120.400 -0.054 0.000 2.380 66 K HA 0.552 4.873 4.320 0.000 0.000 0.198 66 K C 0.275 176.823 176.600 -0.088 0.000 1.070 66 K CA 0.611 56.879 56.287 -0.033 0.000 1.040 66 K CB 0.858 33.376 32.500 0.031 0.000 0.903 66 K HN 0.425 nan 8.250 nan 0.000 0.549 67 V N 0.868 120.648 119.914 -0.223 0.000 2.760 67 V HA 0.438 4.558 4.120 0.000 0.000 0.309 67 V C -1.265 174.469 176.094 -0.601 0.000 1.077 67 V CA -0.789 61.281 62.300 -0.383 0.000 0.910 67 V CB 2.225 33.814 31.823 -0.392 0.000 1.008 67 V HN 0.167 nan 8.190 nan 0.000 0.424 68 T N 5.529 119.832 114.554 -0.418 0.000 2.965 68 T HA 0.548 4.899 4.350 0.000 0.000 0.306 68 T C -0.478 174.133 174.700 -0.149 0.000 0.991 68 T CA -0.320 61.620 62.100 -0.266 0.000 1.001 68 T CB 1.151 69.931 68.868 -0.147 0.000 0.984 68 T HN 0.472 nan 8.240 nan 0.000 0.446 69 M N 3.373 123.009 119.600 0.061 0.000 2.300 69 M HA 0.560 5.040 4.480 0.000 0.000 0.348 69 M C 0.353 176.734 176.300 0.136 0.000 1.151 69 M CA -0.367 55.000 55.300 0.112 0.000 1.046 69 M CB 1.532 34.304 32.600 0.287 0.000 1.647 69 M HN 0.802 nan 8.290 nan 0.000 0.451 70 T N 0.091 114.737 114.554 0.153 0.000 2.812 70 T HA 0.956 5.306 4.350 0.000 0.000 0.294 70 T C -1.273 173.588 174.700 0.267 0.000 1.159 70 T CA -0.983 61.222 62.100 0.174 0.000 1.008 70 T CB 2.049 70.980 68.868 0.105 0.000 1.289 70 T HN 0.802 nan 8.240 nan 0.000 0.514 71 A N 0.607 123.573 122.820 0.244 0.000 2.517 71 A HA 0.660 4.980 4.320 0.000 0.000 0.297 71 A C -1.655 176.046 177.584 0.195 0.000 1.050 71 A CA -0.668 51.498 52.037 0.214 0.000 0.694 71 A CB 1.855 20.936 19.000 0.135 0.000 1.277 71 A HN 0.825 nan 8.150 nan 0.000 0.400 72 D N 2.663 123.178 120.400 0.191 0.000 2.485 72 D HA 0.256 4.897 4.640 0.000 0.000 0.256 72 D C 1.320 177.653 176.300 0.055 0.000 1.141 72 D CA 0.428 54.513 54.000 0.142 0.000 0.942 72 D CB 0.671 41.609 40.800 0.229 0.000 1.003 72 D HN 0.549 nan 8.370 nan 0.000 0.507 73 T N -0.937 113.639 114.554 0.036 0.000 3.219 73 T HA -0.127 4.223 4.350 0.000 0.000 0.264 73 T C 1.543 176.240 174.700 -0.005 0.000 1.178 73 T CA 0.966 63.069 62.100 0.006 0.000 1.057 73 T CB -0.168 68.706 68.868 0.010 0.000 0.919 73 T HN 0.191 nan 8.240 nan 0.000 0.545 74 S N 1.080 116.783 115.700 0.005 0.000 2.470 74 S HA 0.080 4.550 4.470 0.000 0.000 0.222 74 S C 1.804 176.396 174.600 -0.014 0.000 1.024 74 S CA 0.368 58.567 58.200 -0.002 0.000 0.931 74 S CB -0.219 62.986 63.200 0.007 0.000 0.791 74 S HN 0.639 nan 8.310 nan 0.000 0.513 75 S N 0.245 115.937 115.700 -0.014 0.000 2.819 75 S HA 0.314 4.784 4.470 0.000 0.000 0.249 75 S C 0.224 174.781 174.600 -0.071 0.000 1.030 75 S CA -0.006 58.175 58.200 -0.031 0.000 1.052 75 S CB -0.682 62.517 63.200 -0.002 0.000 1.017 75 S HN 0.404 nan 8.310 nan 0.000 0.576 76 N N 1.100 119.752 118.700 -0.081 0.000 2.738 76 N HA -0.136 4.604 4.740 0.000 0.000 0.249 76 N C -1.061 174.340 175.510 -0.181 0.000 1.047 76 N CA 1.318 54.281 53.050 -0.145 0.000 0.707 76 N CB -1.572 36.790 38.487 -0.208 0.000 0.937 76 N HN 0.648 nan 8.380 nan 0.000 0.545 77 T N -0.432 114.038 114.554 -0.140 0.000 2.876 77 T HA 0.828 5.178 4.350 0.000 0.000 0.289 77 T C -0.252 174.287 174.700 -0.268 0.000 1.014 77 T CA -0.090 61.864 62.100 -0.242 0.000 0.986 77 T CB 1.999 70.700 68.868 -0.279 0.000 1.021 77 T HN 0.397 nan 8.240 nan 0.000 0.458 78 A N 2.249 124.880 122.820 -0.315 0.000 2.350 78 A HA 0.832 5.152 4.320 0.000 0.000 0.324 78 A C -1.634 175.845 177.584 -0.175 0.000 1.118 78 A CA -0.719 51.263 52.037 -0.092 0.000 0.783 78 A CB 0.821 19.889 19.000 0.114 0.000 1.236 78 A HN 0.828 nan 8.150 nan 0.000 0.457 79 Y N 0.514 120.937 120.300 0.205 0.000 2.485 79 Y HA 0.620 5.170 4.550 0.000 0.000 0.345 79 Y C -0.385 175.364 175.900 -0.251 0.000 0.998 79 Y CA -0.768 57.337 58.100 0.009 0.000 1.059 79 Y CB 2.398 40.837 38.460 -0.035 0.000 1.234 79 Y HN 0.586 nan 8.280 nan 0.000 0.461 80 L N 3.564 124.540 121.223 -0.412 0.000 2.471 80 L HA 0.415 4.756 4.340 0.000 0.000 0.263 80 L C -1.029 175.555 176.870 -0.476 0.000 0.985 80 L CA -0.289 54.088 54.840 -0.771 0.000 0.868 80 L CB 1.235 42.238 42.059 -1.760 0.000 1.203 80 L HN 0.651 nan 8.230 nan 0.000 0.429 81 Q N 3.712 123.319 119.800 -0.323 0.000 2.212 81 Q HA 0.780 5.120 4.340 0.000 0.000 0.238 81 Q C -1.588 174.248 176.000 -0.274 0.000 0.955 81 Q CA -0.722 54.927 55.803 -0.257 0.000 0.906 81 Q CB 1.655 30.284 28.738 -0.182 0.000 1.215 81 Q HN 0.747 nan 8.270 nan 0.000 0.478 82 L N 0.343 121.560 121.223 -0.009 0.000 2.672 82 L HA 0.370 4.710 4.340 0.000 0.000 0.256 82 L C -0.788 176.094 176.870 0.020 0.000 0.946 82 L CA -0.497 54.348 54.840 0.008 0.000 0.889 82 L CB 2.477 44.539 42.059 0.005 0.000 1.441 82 L HN 0.636 nan 8.230 nan 0.000 0.418 83 T N -1.184 113.390 114.554 0.034 0.000 2.838 83 T HA 0.267 4.617 4.350 0.000 0.000 0.292 83 T C 0.689 175.421 174.700 0.053 0.000 1.113 83 T CA -0.150 61.971 62.100 0.035 0.000 1.008 83 T CB 2.075 70.958 68.868 0.025 0.000 1.259 83 T HN 0.579 nan 8.240 nan 0.000 0.520 84 S N 0.314 116.043 115.700 0.049 0.000 2.442 84 S HA -0.070 4.400 4.470 0.000 0.000 0.236 84 S C 1.520 176.163 174.600 0.071 0.000 1.007 84 S CA 1.169 59.405 58.200 0.061 0.000 0.965 84 S CB -0.199 63.030 63.200 0.048 0.000 0.773 84 S HN 0.633 nan 8.310 nan 0.000 0.504 85 E N 0.793 121.030 120.200 0.063 0.000 2.516 85 E HA -0.026 4.324 4.350 0.000 0.000 0.199 85 E C 0.802 177.467 176.600 0.108 0.000 1.069 85 E CA 0.514 56.955 56.400 0.068 0.000 0.876 85 E CB 0.136 29.860 29.700 0.040 0.000 0.843 85 E HN 0.371 nan 8.360 nan 0.000 0.530 86 D N -0.770 119.709 120.400 0.131 0.000 2.379 86 D HA 0.006 4.646 4.640 0.000 0.000 0.208 86 D C -0.191 176.256 176.300 0.245 0.000 1.065 86 D CA 0.220 54.348 54.000 0.214 0.000 0.848 86 D CB 0.421 41.330 40.800 0.181 0.000 0.949 86 D HN -0.012 nan 8.370 nan 0.000 0.509 87 T N 2.028 116.682 114.554 0.167 0.000 2.708 87 T HA 0.337 4.687 4.350 0.000 0.000 0.271 87 T C 0.259 175.042 174.700 0.139 0.000 0.985 87 T CA 0.166 62.361 62.100 0.158 0.000 1.229 87 T CB 0.271 69.216 68.868 0.127 0.000 0.934 87 T HN 0.150 nan 8.240 nan 0.000 0.522 88 A N 3.380 126.297 122.820 0.162 0.000 2.511 88 A HA 0.698 5.018 4.320 0.000 0.000 0.293 88 A C -1.140 176.448 177.584 0.008 0.000 1.098 88 A CA -0.812 51.230 52.037 0.009 0.000 0.643 88 A CB 0.974 19.851 19.000 -0.204 0.000 1.302 88 A HN 0.499 nan 8.150 nan 0.000 0.446 89 V N 0.484 120.321 119.914 -0.128 0.000 2.472 89 V HA 0.536 4.656 4.120 0.000 0.000 0.290 89 V C -1.376 174.512 176.094 -0.343 0.000 1.037 89 V CA -0.183 62.024 62.300 -0.155 0.000 0.908 89 V CB 0.975 32.694 31.823 -0.174 0.000 0.985 89 V HN 0.660 nan 8.190 nan 0.000 0.454 90 Y N 3.828 123.991 120.300 -0.228 0.000 2.328 90 Y HA 0.614 5.164 4.550 0.000 0.000 0.336 90 Y C -0.459 175.383 175.900 -0.097 0.000 0.960 90 Y CA -0.690 57.380 58.100 -0.050 0.000 1.134 90 Y CB 1.382 39.893 38.460 0.086 0.000 1.166 90 Y HN 0.537 nan 8.280 nan 0.000 0.464 91 Y N 1.843 122.311 120.300 0.279 0.000 2.387 91 Y HA 0.561 5.111 4.550 0.000 0.000 0.336 91 Y C 0.291 176.085 175.900 -0.176 0.000 1.067 91 Y CA -1.291 56.893 58.100 0.140 0.000 1.114 91 Y CB 1.204 39.825 38.460 0.269 0.000 1.208 91 Y HN 0.657 nan 8.280 nan 0.000 0.458 92 c N 1.243 119.598 118.600 -0.409 0.000 2.376 92 c HA 0.651 5.221 4.570 0.000 0.000 0.335 92 c C -0.354 173.327 174.090 -0.682 0.000 1.229 92 c CA -0.961 54.738 56.329 -1.051 0.000 1.867 92 c CB 0.611 42.178 42.510 -1.572 0.000 2.319 92 c HN 0.994 nan 8.230 nan 0.000 0.515 93 N N 1.287 119.541 118.700 -0.744 0.000 2.504 93 N HA 0.525 5.266 4.740 0.000 0.000 0.280 93 N C -0.576 174.750 175.510 -0.306 0.000 1.052 93 N CA -0.162 52.404 53.050 -0.807 0.000 0.887 93 N CB 1.489 39.156 38.487 -1.367 0.000 1.323 93 N HN 1.082 nan 8.380 nan 0.000 0.509 94 A N 2.687 125.379 122.820 -0.212 0.000 2.347 94 A HA 0.611 4.931 4.320 0.000 0.000 0.287 94 A C 0.311 177.966 177.584 0.119 0.000 1.199 94 A CA -0.150 51.856 52.037 -0.051 0.000 0.851 94 A CB 0.247 19.127 19.000 -0.200 0.000 1.118 94 A HN 0.683 nan 8.150 nan 0.000 0.525 95 G N 0.082 109.134 108.800 0.420 0.000 2.753 95 G HA2 0.593 4.554 3.960 0.000 0.000 0.297 95 G HA3 0.593 4.554 3.960 0.000 0.000 0.297 95 G C -1.709 173.520 174.900 0.549 0.000 1.430 95 G CA -0.285 45.115 45.100 0.499 0.000 1.040 95 G HN 1.576 nan 8.290 nan 0.000 0.530 96 V N 3.350 123.462 119.914 0.330 0.000 2.882 96 V HA 0.441 4.561 4.120 0.000 0.000 0.295 96 V C -1.378 174.762 176.094 0.077 0.000 1.273 96 V CA -0.911 61.505 62.300 0.194 0.000 0.949 96 V CB 1.825 33.608 31.823 -0.067 0.000 1.071 96 V HN 0.684 nan 8.190 nan 0.000 0.432 97 I N 5.909 126.523 120.570 0.074 0.000 2.312 97 I HA 0.328 4.498 4.170 0.000 0.000 0.291 97 I C 0.994 177.108 176.117 -0.005 0.000 1.031 97 I CA 0.281 61.592 61.300 0.018 0.000 1.293 97 I CB 1.133 39.135 38.000 0.004 0.000 1.403 97 I HN 0.851 nan 8.210 nan 0.000 0.484 98 T N 3.860 118.395 114.554 -0.031 0.000 2.874 98 T HA 0.456 4.806 4.350 0.000 0.000 0.281 98 T C 0.634 175.315 174.700 -0.032 0.000 0.994 98 T CA -0.701 61.371 62.100 -0.047 0.000 1.015 98 T CB 1.458 70.289 68.868 -0.062 0.000 1.028 98 T HN 0.489 nan 8.240 nan 0.000 0.523 99 M N 2.688 122.268 119.600 -0.032 0.000 2.756 99 M HA 0.314 4.794 4.480 0.000 0.000 0.320 99 M C -0.424 175.862 176.300 -0.023 0.000 1.245 99 M CA -0.258 55.027 55.300 -0.024 0.000 0.972 99 M CB -0.739 31.849 32.600 -0.020 0.000 1.327 99 M HN 0.894 nan 8.290 nan 0.000 0.505 100 M N -0.575 119.021 119.600 -0.006 0.000 2.903 100 M HA 0.014 4.495 4.480 0.000 0.000 0.102 100 M C -2.271 173.990 176.300 -0.064 0.000 0.525 100 M CA -0.559 54.710 55.300 -0.053 0.000 1.093 100 M CB -0.438 32.156 32.600 -0.011 0.000 0.985 100 M HN 0.119 nan 8.290 nan 0.000 0.603 101 D N 2.162 122.341 120.400 -0.370 0.000 2.886 101 D HA 0.682 5.323 4.640 0.000 0.000 0.216 101 D C -2.281 173.683 176.300 -0.560 0.000 1.256 101 D CA -0.123 53.689 54.000 -0.314 0.000 0.844 101 D CB 1.362 42.164 40.800 0.003 0.000 1.669 101 D HN 0.649 nan 8.370 nan 0.000 0.513 102 Y N 0.718 120.937 120.300 -0.136 0.000 2.524 102 Y HA 0.696 5.246 4.550 0.000 0.000 0.344 102 Y C -0.587 175.249 175.900 -0.107 0.000 1.012 102 Y CA -0.808 57.240 58.100 -0.086 0.000 1.068 102 Y CB 1.934 40.235 38.460 -0.264 0.000 1.249 102 Y HN 0.278 nan 8.280 nan 0.000 0.468 103 W N 0.395 121.753 121.300 0.097 0.000 2.915 103 W HA 0.654 5.314 4.660 0.000 0.000 0.337 103 W C 0.141 176.700 176.519 0.067 0.000 1.102 103 W CA -1.065 56.303 57.345 0.039 0.000 1.224 103 W CB 1.967 31.414 29.460 -0.022 0.000 1.416 103 W HN 0.715 nan 8.180 nan 0.000 0.503 104 G N 1.916 110.841 108.800 0.207 0.000 2.539 104 G HA2 0.193 4.153 3.960 0.000 0.000 0.258 104 G HA3 0.193 4.153 3.960 0.000 0.000 0.258 104 G C 0.678 175.769 174.900 0.318 0.000 1.202 104 G CA -0.394 44.815 45.100 0.181 0.000 0.851 104 G HN 0.549 nan 8.290 nan 0.000 0.556 105 Q N 0.550 120.486 119.800 0.226 0.000 2.515 105 Q HA 0.189 4.529 4.340 0.000 0.000 0.212 105 Q C 0.820 176.963 176.000 0.238 0.000 0.970 105 Q CA 0.959 56.906 55.803 0.239 0.000 0.941 105 Q CB -0.492 28.327 28.738 0.135 0.000 0.998 105 Q HN 1.771 nan 8.270 nan 0.000 0.518 106 G N 0.101 108.991 108.800 0.149 0.000 2.690 106 G HA2 -0.153 3.807 3.960 0.000 0.000 0.686 106 G HA3 -0.153 3.807 3.960 0.000 0.000 0.686 106 G C -0.931 173.903 174.900 -0.109 0.000 1.277 106 G CA -0.242 44.735 45.100 -0.206 0.000 0.799 106 G HN 0.235 nan 8.290 nan 0.000 0.613 107 T N 0.855 115.358 114.554 -0.085 0.000 2.841 107 T HA 0.622 4.972 4.350 0.000 0.000 0.285 107 T C 0.488 175.210 174.700 0.037 0.000 0.991 107 T CA 0.382 62.488 62.100 0.011 0.000 0.966 107 T CB 1.609 70.519 68.868 0.069 0.000 0.962 107 T HN 1.388 nan 8.240 nan 0.000 0.438 108 T N 2.871 117.435 114.554 0.016 0.000 2.723 108 T HA 0.451 4.801 4.350 0.000 0.000 0.297 108 T C -0.139 174.602 174.700 0.068 0.000 0.925 108 T CA -0.468 61.659 62.100 0.044 0.000 1.030 108 T CB -0.230 68.642 68.868 0.007 0.000 0.905 108 T HN 0.302 nan 8.240 nan 0.000 0.502 109 V N 5.850 125.853 119.914 0.149 0.000 2.407 109 V HA 0.440 4.560 4.120 0.000 0.000 0.278 109 V C 0.604 176.766 176.094 0.113 0.000 1.037 109 V CA -0.632 61.730 62.300 0.104 0.000 0.900 109 V CB 1.638 33.515 31.823 0.090 0.000 0.983 109 V HN 1.018 nan 8.190 nan 0.000 0.459 110 T N 3.213 117.809 114.554 0.069 0.000 2.791 110 T HA 0.308 4.658 4.350 0.000 0.000 0.288 110 T C 0.069 174.827 174.700 0.098 0.000 0.999 110 T CA -0.289 61.866 62.100 0.091 0.000 0.952 110 T CB 1.009 69.911 68.868 0.058 0.000 0.938 110 T HN 0.660 nan 8.240 nan 0.000 0.444 111 T N 3.281 117.906 114.554 0.117 0.000 2.811 111 T HA 0.555 4.905 4.350 0.000 0.000 0.309 111 T C -0.127 174.652 174.700 0.131 0.000 1.005 111 T CA -0.327 61.836 62.100 0.104 0.000 0.955 111 T CB 0.419 69.338 68.868 0.086 0.000 0.970 111 T HN 0.541 nan 8.240 nan 0.000 0.496 112 S N 1.654 117.447 115.700 0.156 0.000 2.556 112 S HA 0.486 4.956 4.470 0.000 0.000 0.271 112 S C 0.540 175.229 174.600 0.147 0.000 1.135 112 S CA -0.633 57.676 58.200 0.182 0.000 0.858 112 S CB 2.021 65.439 63.200 0.364 0.000 1.114 112 S HN 0.337 nan 8.310 nan 0.000 0.468 113 S N 1.549 117.302 115.700 0.088 0.000 2.557 113 S HA 0.502 4.972 4.470 0.000 0.000 0.223 113 S C 0.717 175.348 174.600 0.051 0.000 0.969 113 S CA 0.226 58.464 58.200 0.063 0.000 0.927 113 S CB -0.413 62.805 63.200 0.030 0.000 0.806 113 S HN 0.886 nan 8.310 nan 0.000 0.489 114 A N 1.776 124.620 122.820 0.040 0.000 2.292 114 A HA 0.523 4.843 4.320 0.000 0.000 0.265 114 A C 0.067 177.751 177.584 0.167 0.000 1.133 114 A CA -0.200 51.798 52.037 -0.064 0.000 0.807 114 A CB 0.408 19.092 19.000 -0.528 0.000 1.102 114 A HN 0.441 nan 8.150 nan 0.000 0.502 115 K N 0.134 120.603 120.400 0.116 0.000 2.316 115 K HA 0.434 4.754 4.320 0.000 0.000 0.251 115 K C -1.045 175.800 176.600 0.409 0.000 0.934 115 K CA -0.580 55.844 56.287 0.228 0.000 0.802 115 K CB 1.627 34.188 32.500 0.101 0.000 1.171 115 K HN 0.608 nan 8.250 nan 0.000 0.426 116 T N 2.339 117.085 114.554 0.320 0.000 2.792 116 T HA 0.052 4.403 4.350 0.000 0.000 0.286 116 T C -0.153 174.713 174.700 0.277 0.000 0.970 116 T CA 0.317 62.595 62.100 0.297 0.000 1.187 116 T CB -0.123 68.830 68.868 0.142 0.000 0.915 116 T HN 0.431 nan 8.240 nan 0.000 0.529 117 T N 6.794 121.566 114.554 0.363 0.000 2.840 117 T HA 0.464 4.814 4.350 0.000 0.000 0.287 117 T C -2.510 172.367 174.700 0.295 0.000 0.991 117 T CA -1.398 60.863 62.100 0.268 0.000 0.964 117 T CB 1.893 70.895 68.868 0.224 0.000 0.954 117 T HN 0.304 nan 8.240 nan 0.000 0.438 118 P HA 0.351 nan 4.420 nan 0.000 0.276 118 P C -2.680 174.643 177.300 0.038 0.000 1.252 118 P CA -1.826 61.371 63.100 0.162 0.000 0.802 118 P CB -0.115 31.665 31.700 0.133 0.000 1.035 119 P HA 0.133 nan 4.420 nan 0.000 0.276 119 P C -0.482 176.766 177.300 -0.087 0.000 1.252 119 P CA -0.169 62.909 63.100 -0.037 0.000 0.802 119 P CB 0.596 32.188 31.700 -0.180 0.000 1.035 120 S N 0.076 115.689 115.700 -0.145 0.000 2.433 120 S HA 0.342 4.812 4.470 0.000 0.000 0.310 120 S C -0.253 174.024 174.600 -0.537 0.000 1.097 120 S CA -0.582 57.410 58.200 -0.347 0.000 1.103 120 S CB 0.431 63.375 63.200 -0.426 0.000 0.992 120 S HN 0.152 nan 8.310 nan 0.000 0.469 121 V N 5.640 125.293 119.914 -0.435 0.000 2.370 121 V HA 0.413 4.533 4.120 0.000 0.000 0.279 121 V C -1.200 174.740 176.094 -0.256 0.000 1.029 121 V CA -0.456 61.663 62.300 -0.301 0.000 0.870 121 V CB 0.384 32.111 31.823 -0.160 0.000 0.984 121 V HN 0.731 nan 8.190 nan 0.000 0.451 122 Y N 6.402 126.721 120.300 0.031 0.000 2.393 122 Y HA 0.555 5.105 4.550 0.001 0.000 0.341 122 Y C -2.140 173.793 175.900 0.054 0.000 0.988 122 Y CA -3.319 54.805 58.100 0.041 0.000 1.078 122 Y CB 2.029 40.516 38.460 0.044 0.000 1.203 122 Y HN 0.424 nan 8.280 nan 0.000 0.453 123 P HA 0.350 nan 4.420 nan 0.000 0.277 123 P C -1.054 176.338 177.300 0.153 0.000 1.240 123 P CA -0.313 62.890 63.100 0.172 0.000 0.798 123 P CB 1.671 33.463 31.700 0.154 0.000 0.979 124 L N 1.669 122.976 121.223 0.140 0.000 2.442 124 L HA 0.618 4.958 4.340 0.000 0.000 0.261 124 L C -0.014 176.884 176.870 0.048 0.000 1.000 124 L CA -0.581 54.317 54.840 0.096 0.000 0.882 124 L CB 1.452 43.572 42.059 0.103 0.000 1.207 124 L HN 0.360 nan 8.230 nan 0.000 0.443 125 A N 4.148 127.006 122.820 0.063 0.000 2.342 125 A HA 0.946 5.266 4.320 0.000 0.000 0.323 125 A C -2.161 175.470 177.584 0.078 0.000 1.125 125 A CA -1.259 50.819 52.037 0.069 0.000 0.785 125 A CB 0.748 19.862 19.000 0.190 0.000 1.221 125 A HN 0.445 nan 8.150 nan 0.000 0.463 137 M N 1.438 121.049 119.600 0.020 0.000 2.761 137 M HA 0.807 5.287 4.480 0.000 0.000 0.305 137 M C -1.221 175.087 176.300 0.015 0.000 1.235 137 M CA -0.753 54.556 55.300 0.015 0.000 0.850 137 M CB 2.151 34.749 32.600 -0.002 0.000 1.744 137 M HN 0.399 nan 8.290 nan 0.000 0.480 138 V N -0.137 119.775 119.914 -0.004 0.000 3.012 138 V HA 0.633 4.754 4.120 0.000 0.000 0.307 138 V C -1.383 174.648 176.094 -0.105 0.000 1.166 138 V CA -0.180 62.108 62.300 -0.020 0.000 0.974 138 V CB 2.738 34.589 31.823 0.046 0.000 1.040 138 V HN 0.882 nan 8.190 nan 0.000 0.428 139 T N 6.904 121.386 114.554 -0.120 0.000 2.797 139 T HA 0.746 5.096 4.350 0.000 0.000 0.279 139 T C -0.702 173.852 174.700 -0.243 0.000 0.991 139 T CA -0.200 61.800 62.100 -0.166 0.000 0.979 139 T CB 0.997 69.814 68.868 -0.085 0.000 0.943 139 T HN 0.559 nan 8.240 nan 0.000 0.444 140 L N 1.680 122.698 121.223 -0.342 0.000 2.333 140 L HA 0.965 5.305 4.340 0.000 0.000 0.263 140 L C 0.475 177.208 176.870 -0.229 0.000 1.014 140 L CA -0.938 53.685 54.840 -0.361 0.000 0.820 140 L CB 2.367 44.063 42.059 -0.604 0.000 1.352 140 L HN 0.805 nan 8.230 nan 0.000 0.421 141 G N -0.524 108.284 108.800 0.013 0.000 2.645 141 G HA2 0.667 4.628 3.960 0.000 0.000 0.292 141 G HA3 0.667 4.628 3.960 0.000 0.000 0.292 141 G C -1.624 173.530 174.900 0.423 0.000 1.415 141 G CA -0.572 44.698 45.100 0.283 0.000 0.785 141 G HN 0.833 nan 8.290 nan 0.000 0.483 142 c N -1.055 117.795 118.600 0.416 0.000 2.802 142 c HA 0.857 5.427 4.570 0.000 0.000 0.307 142 c C -0.722 173.481 174.090 0.188 0.000 1.222 142 c CA -1.142 55.319 56.329 0.221 0.000 1.580 142 c CB 0.759 43.310 42.510 0.070 0.000 2.119 142 c HN 0.811 nan 8.230 nan 0.000 0.479 143 L N 2.184 123.508 121.223 0.167 0.000 2.307 143 L HA 0.802 5.142 4.340 0.000 0.000 0.284 143 L C -0.585 176.338 176.870 0.089 0.000 1.023 143 L CA -0.359 54.581 54.840 0.166 0.000 0.810 143 L CB 1.631 43.831 42.059 0.234 0.000 1.231 143 L HN 0.712 nan 8.230 nan 0.000 0.423 144 V N 5.297 125.270 119.914 0.098 0.000 2.326 144 V HA 0.493 4.613 4.120 0.000 0.000 0.281 144 V C -0.153 176.048 176.094 0.177 0.000 1.015 144 V CA -0.714 61.626 62.300 0.067 0.000 0.823 144 V CB 0.982 32.834 31.823 0.048 0.000 1.009 144 V HN 0.752 nan 8.190 nan 0.000 0.436 145 K N 2.835 123.285 120.400 0.083 0.000 2.270 145 K HA 0.635 4.955 4.320 0.000 0.000 0.255 145 K C 0.865 177.513 176.600 0.080 0.000 0.936 145 K CA 0.152 56.496 56.287 0.095 0.000 0.809 145 K CB 1.670 34.232 32.500 0.104 0.000 1.131 145 K HN 0.923 nan 8.250 nan 0.000 0.427 146 G N 2.931 111.742 108.800 0.018 0.000 2.198 146 G HA2 -0.295 3.665 3.960 0.000 0.000 0.260 146 G HA3 -0.295 3.665 3.960 0.000 0.000 0.260 146 G C -0.369 174.556 174.900 0.042 0.000 1.025 146 G CA 1.045 46.140 45.100 -0.008 0.000 0.769 146 G HN 0.665 nan 8.290 nan 0.000 0.507 147 Y N -2.046 118.279 120.300 0.042 0.000 2.408 147 Y HA 0.855 5.405 4.550 0.000 0.000 0.324 147 Y C -0.086 175.992 175.900 0.297 0.000 1.302 147 Y CA -2.358 55.752 58.100 0.017 0.000 1.384 147 Y CB 0.989 39.258 38.460 -0.319 0.000 1.367 147 Y HN 0.522 nan 8.280 nan 0.000 0.525 148 F N 1.516 121.675 119.950 0.348 0.000 2.704 148 F HA 0.479 5.007 4.527 0.000 0.000 0.312 148 F C -3.039 173.033 175.800 0.454 0.000 1.108 148 F CA -2.116 56.114 58.000 0.385 0.000 1.005 148 F CB 1.726 40.839 39.000 0.188 0.000 1.277 148 F HN 0.443 nan 8.300 nan 0.000 0.445 149 P HA 0.197 nan 4.420 nan 0.000 0.302 149 P C -0.840 176.467 177.300 0.012 0.000 1.307 149 P CA -0.141 62.508 63.100 -0.751 0.000 0.754 149 P CB 0.918 32.166 31.700 -0.753 0.000 1.298 150 E N 0.088 120.165 120.200 -0.204 0.000 2.374 150 E HA 0.231 4.581 4.350 0.000 0.000 0.260 150 E C -1.753 174.789 176.600 -0.096 0.000 1.101 150 E CA -1.173 55.121 56.400 -0.176 0.000 0.907 150 E CB -0.083 29.275 29.700 -0.570 0.000 1.014 150 E HN 0.403 nan 8.360 nan 0.000 0.427 151 P HA 0.185 nan 4.420 nan 0.000 0.280 151 P C -0.651 176.625 177.300 -0.040 0.000 1.272 151 P CA -0.454 62.618 63.100 -0.046 0.000 0.819 151 P CB 0.948 32.615 31.700 -0.056 0.000 1.122 152 V N -3.001 116.806 119.914 -0.179 0.000 2.919 152 V HA 0.871 4.992 4.120 0.000 0.000 0.316 152 V C -0.345 175.661 176.094 -0.147 0.000 1.077 152 V CA -0.741 61.407 62.300 -0.254 0.000 0.977 152 V CB 1.313 32.791 31.823 -0.575 0.000 1.039 152 V HN 0.744 nan 8.190 nan 0.000 0.441 153 T N 0.078 114.553 114.554 -0.131 0.000 2.824 153 T HA 0.816 5.167 4.350 0.000 0.000 0.282 153 T C -0.452 174.170 174.700 -0.129 0.000 0.993 153 T CA -0.588 61.452 62.100 -0.100 0.000 0.967 153 T CB 1.366 70.190 68.868 -0.074 0.000 0.960 153 T HN 0.755 nan 8.240 nan 0.000 0.441 163 S N -0.427 115.288 115.700 0.024 0.000 3.641 163 S HA -0.139 4.331 4.470 0.000 0.000 0.346 163 S C 1.305 175.916 174.600 0.018 0.000 1.074 163 S CA 1.782 59.984 58.200 0.003 0.000 1.026 163 S CB -1.376 61.826 63.200 0.004 0.000 0.908 163 S HN 1.113 nan 8.310 nan 0.000 0.479 164 G N -0.758 108.065 108.800 0.038 0.000 2.259 164 G HA2 -0.317 3.644 3.960 0.000 0.000 0.217 164 G HA3 -0.317 3.644 3.960 0.000 0.000 0.217 164 G C 0.875 175.804 174.900 0.048 0.000 1.001 164 G CA 0.519 45.642 45.100 0.038 0.000 0.627 164 G HN 0.968 nan 8.290 nan 0.000 0.501 165 S N -0.329 115.403 115.700 0.053 0.000 2.399 165 S HA 0.166 4.636 4.470 0.000 0.000 0.231 165 S C 0.827 175.458 174.600 0.051 0.000 1.022 165 S CA 0.975 59.203 58.200 0.047 0.000 0.983 165 S CB 0.124 63.352 63.200 0.048 0.000 0.803 165 S HN 0.415 nan 8.310 nan 0.000 0.480 166 L N 1.686 122.958 121.223 0.082 0.000 2.295 166 L HA 0.432 4.772 4.340 0.000 0.000 0.285 166 L C 0.649 177.567 176.870 0.080 0.000 1.035 166 L CA 0.141 55.023 54.840 0.071 0.000 0.806 166 L CB 1.573 43.698 42.059 0.109 0.000 1.214 166 L HN 0.151 nan 8.230 nan 0.000 0.426 167 S N -0.668 115.042 115.700 0.017 0.000 2.391 167 S HA 0.109 4.579 4.470 0.000 0.000 0.275 167 S C 0.412 174.975 174.600 -0.061 0.000 1.032 167 S CA -0.174 58.029 58.200 0.005 0.000 1.421 167 S CB -0.029 63.176 63.200 0.009 0.000 1.176 167 S HN 0.410 nan 8.310 nan 0.000 0.615 168 S N 1.782 117.440 115.700 -0.071 0.000 2.416 168 S HA 0.614 5.084 4.470 0.000 0.000 0.287 168 S C 0.644 175.157 174.600 -0.145 0.000 1.139 168 S CA 0.732 58.874 58.200 -0.096 0.000 1.058 168 S CB -0.212 62.950 63.200 -0.064 0.000 0.967 168 S HN 1.692 nan 8.310 nan 0.000 0.495 172 H N 1.820 120.780 119.070 -0.184 0.000 2.476 172 H HA 0.778 5.334 4.556 0.000 0.000 0.328 172 H C -0.240 174.814 175.328 -0.455 0.000 1.073 172 H CA -0.276 55.566 56.048 -0.343 0.000 1.229 172 H CB 1.889 31.403 29.762 -0.415 0.000 1.432 172 H HN 0.587 nan 8.280 nan 0.000 0.477 173 T N 4.291 118.615 114.554 -0.382 0.000 2.881 173 T HA 0.328 4.678 4.350 0.000 0.000 0.291 173 T C -0.705 173.825 174.700 -0.283 0.000 0.990 173 T CA -0.750 61.207 62.100 -0.238 0.000 0.976 173 T CB 0.343 69.210 68.868 -0.002 0.000 0.970 173 T HN 0.229 nan 8.240 nan 0.000 0.438 174 F N 2.476 122.494 119.950 0.113 0.000 2.399 174 F HA 0.511 5.038 4.527 0.000 0.000 0.328 174 F C -1.889 173.965 175.800 0.089 0.000 1.084 174 F CA -2.734 55.322 58.000 0.094 0.000 1.053 174 F CB -0.017 39.036 39.000 0.088 0.000 1.209 174 F HN 0.290 nan 8.300 nan 0.000 0.502 175 P HA 0.112 nan 4.420 nan 0.000 0.264 175 P C -0.732 176.692 177.300 0.208 0.000 1.193 175 P CA -0.165 63.047 63.100 0.186 0.000 0.763 175 P CB 0.298 32.092 31.700 0.156 0.000 0.810 176 A N 3.400 126.333 122.820 0.188 0.000 2.565 176 A HA 0.327 4.648 4.320 0.000 0.000 0.237 176 A C 0.392 178.131 177.584 0.259 0.000 1.053 176 A CA -0.037 52.139 52.037 0.232 0.000 0.755 176 A CB -0.367 18.745 19.000 0.187 0.000 0.980 176 A HN 0.478 nan 8.150 nan 0.000 0.506 177 V N 1.327 121.382 119.914 0.234 0.000 2.667 177 V HA 0.718 4.838 4.120 0.000 0.000 0.308 177 V C -0.225 175.938 176.094 0.114 0.000 1.048 177 V CA -1.220 61.185 62.300 0.175 0.000 0.928 177 V CB 1.358 33.234 31.823 0.088 0.000 1.004 177 V HN 0.801 nan 8.190 nan 0.000 0.444 178 L N 3.919 125.147 121.223 0.008 0.000 2.305 178 L HA 0.764 5.104 4.340 0.000 0.000 0.281 178 L C -0.201 176.582 176.870 -0.145 0.000 1.085 178 L CA 0.655 55.358 54.840 -0.228 0.000 0.813 178 L CB 0.965 42.870 42.059 -0.255 0.000 1.157 178 L HN 1.186 nan 8.230 nan 0.000 0.436 179 Q N 3.640 123.331 119.800 -0.181 0.000 2.599 179 Q HA 0.569 4.909 4.340 0.000 0.000 0.248 179 Q C -0.841 175.084 176.000 -0.125 0.000 0.964 179 Q CA -0.082 55.649 55.803 -0.121 0.000 1.011 179 Q CB 0.917 29.614 28.738 -0.068 0.000 1.592 179 Q HN 0.748 nan 8.270 nan 0.000 0.443 184 L N -0.296 120.740 121.223 -0.311 0.000 2.303 184 L HA 0.560 4.900 4.340 0.000 0.000 0.256 184 L C -0.620 176.010 176.870 -0.400 0.000 1.034 184 L CA -1.171 53.506 54.840 -0.271 0.000 0.832 184 L CB 1.237 43.213 42.059 -0.139 0.000 1.403 184 L HN -0.216 nan 8.230 nan 0.000 0.419 185 Y N -0.884 119.216 120.300 -0.334 0.000 2.354 185 Y HA 0.551 5.101 4.550 0.000 0.000 0.322 185 Y C 0.211 175.841 175.900 -0.451 0.000 1.253 185 Y CA -0.343 57.482 58.100 -0.459 0.000 1.272 185 Y CB 1.690 39.733 38.460 -0.695 0.000 1.255 185 Y HN 0.330 nan 8.280 nan 0.000 0.500 186 T N 4.049 118.599 114.554 -0.008 0.000 2.928 186 T HA 0.606 4.956 4.350 0.000 0.000 0.296 186 T C -1.237 173.566 174.700 0.173 0.000 1.000 186 T CA -0.661 61.486 62.100 0.077 0.000 0.989 186 T CB 0.752 69.648 68.868 0.046 0.000 1.005 186 T HN 0.507 nan 8.240 nan 0.000 0.442 187 L N 0.926 122.298 121.223 0.249 0.000 2.332 187 L HA 1.079 5.419 4.340 0.000 0.000 0.242 187 L C -0.586 176.416 176.870 0.219 0.000 1.127 187 L CA -0.980 54.005 54.840 0.241 0.000 0.948 187 L CB 1.285 43.517 42.059 0.287 0.000 1.553 187 L HN 0.668 nan 8.230 nan 0.000 0.419 188 S N -1.652 114.214 115.700 0.277 0.000 2.611 188 S HA 0.751 5.222 4.470 0.000 0.000 0.270 188 S C -1.089 173.797 174.600 0.477 0.000 1.131 188 S CA -0.305 58.071 58.200 0.293 0.000 0.826 188 S CB 0.778 64.097 63.200 0.200 0.000 1.095 188 S HN 1.141 nan 8.310 nan 0.000 0.461 189 S N 0.599 116.563 115.700 0.440 0.000 2.536 189 S HA 0.833 5.303 4.470 0.000 0.000 0.287 189 S C -0.632 174.260 174.600 0.487 0.000 1.101 189 S CA -0.088 58.406 58.200 0.490 0.000 0.950 189 S CB 1.464 64.968 63.200 0.506 0.000 1.056 189 S HN 1.566 nan 8.310 nan 0.000 0.481 190 S N 2.632 118.540 115.700 0.346 0.000 2.537 190 S HA 0.847 5.317 4.470 0.000 0.000 0.301 190 S C -0.808 173.670 174.600 -0.204 0.000 1.092 190 S CA -0.636 57.638 58.200 0.123 0.000 1.048 190 S CB 1.526 64.855 63.200 0.214 0.000 1.053 190 S HN 1.023 nan 8.310 nan 0.000 0.501 191 V N 1.845 121.451 119.914 -0.513 0.000 2.841 191 V HA 0.723 4.843 4.120 0.000 0.000 0.310 191 V C -1.102 174.723 176.094 -0.448 0.000 1.090 191 V CA -0.158 61.728 62.300 -0.692 0.000 0.930 191 V CB 2.330 33.289 31.823 -1.441 0.000 1.014 191 V HN 1.113 nan 8.190 nan 0.000 0.425 192 T N 6.072 120.445 114.554 -0.301 0.000 2.815 192 T HA 0.636 4.986 4.350 0.000 0.000 0.289 192 T C -0.532 174.068 174.700 -0.166 0.000 1.000 192 T CA -0.234 61.754 62.100 -0.187 0.000 0.958 192 T CB 1.141 69.958 68.868 -0.085 0.000 0.944 192 T HN 1.090 nan 8.240 nan 0.000 0.442 193 V N 2.027 121.853 119.914 -0.147 0.000 3.046 193 V HA 0.850 4.971 4.120 0.000 0.000 0.316 193 V C -3.039 173.043 176.094 -0.020 0.000 1.104 193 V CA -3.463 58.788 62.300 -0.083 0.000 1.006 193 V CB 1.724 33.503 31.823 -0.074 0.000 1.058 193 V HN 0.431 nan 8.190 nan 0.000 0.440 194 P HA 0.232 nan 4.420 nan 0.000 0.276 194 P C 0.677 178.021 177.300 0.073 0.000 1.235 194 P CA 0.032 63.151 63.100 0.032 0.000 0.772 194 P CB 0.998 32.714 31.700 0.026 0.000 0.871 195 S N 0.511 116.260 115.700 0.081 0.000 2.653 195 S HA -0.011 4.459 4.470 0.000 0.000 0.233 195 S C 0.731 175.392 174.600 0.101 0.000 0.970 195 S CA -0.094 58.182 58.200 0.127 0.000 0.947 195 S CB -1.064 62.202 63.200 0.111 0.000 0.771 195 S HN 0.502 nan 8.310 nan 0.000 0.538 199 W N 3.016 124.318 121.300 0.004 0.000 2.998 199 W HA 0.720 5.380 4.660 0.000 0.000 0.335 199 W C -3.102 173.423 176.519 0.010 0.000 1.110 199 W CA -1.708 55.643 57.345 0.010 0.000 1.230 199 W CB 2.019 31.483 29.460 0.007 0.000 1.405 199 W HN -0.047 nan 8.180 nan 0.000 0.493 203 Q N 2.829 122.639 119.800 0.017 0.000 2.321 203 Q HA 0.541 4.882 4.340 0.000 0.000 0.270 203 Q C -0.624 175.473 176.000 0.163 0.000 1.032 203 Q CA -0.367 55.480 55.803 0.074 0.000 0.784 203 Q CB 1.951 30.741 28.738 0.086 0.000 1.264 203 Q HN 0.395 nan 8.270 nan 0.000 0.448 204 T N -1.065 113.575 114.554 0.143 0.000 2.891 204 T HA 0.115 4.466 4.350 0.000 0.000 0.296 204 T C 0.036 174.909 174.700 0.289 0.000 1.025 204 T CA -0.336 61.893 62.100 0.214 0.000 1.149 204 T CB 0.152 69.105 68.868 0.141 0.000 1.007 204 T HN 0.284 nan 8.240 nan 0.000 0.528 205 V N 5.074 125.230 119.914 0.403 0.000 2.357 205 V HA 0.485 4.605 4.120 0.000 0.000 0.284 205 V C 0.572 176.850 176.094 0.308 0.000 1.018 205 V CA -0.536 61.947 62.300 0.303 0.000 0.841 205 V CB 1.677 33.580 31.823 0.133 0.000 0.991 205 V HN 1.230 nan 8.190 nan 0.000 0.437 209 N N 1.460 119.890 118.700 -0.449 0.000 2.399 209 N HA 0.742 5.482 4.740 0.000 0.000 0.295 209 N C -1.043 174.311 175.510 -0.261 0.000 1.048 209 N CA -0.689 52.204 53.050 -0.262 0.000 0.886 209 N CB 2.123 40.500 38.487 -0.182 0.000 1.185 209 N HN 0.687 nan 8.380 nan 0.000 0.487 210 V N 0.894 120.692 119.914 -0.193 0.000 2.482 210 V HA 0.693 4.813 4.120 0.000 0.000 0.295 210 V C -0.502 175.512 176.094 -0.133 0.000 1.026 210 V CA -0.904 61.287 62.300 -0.182 0.000 0.856 210 V CB 1.256 32.961 31.823 -0.195 0.000 1.001 210 V HN 0.829 nan 8.190 nan 0.000 0.424 211 A N 2.832 125.581 122.820 -0.119 0.000 2.276 211 A HA 0.643 4.963 4.320 0.000 0.000 0.316 211 A C -0.202 177.356 177.584 -0.043 0.000 1.229 211 A CA -0.375 51.616 52.037 -0.075 0.000 0.851 211 A CB 0.276 19.233 19.000 -0.071 0.000 1.165 211 A HN 1.007 nan 8.150 nan 0.000 0.513 212 H N 4.388 123.369 119.070 -0.148 0.000 2.317 212 H HA 0.238 4.794 4.556 0.000 0.000 0.231 212 H C -2.034 173.235 175.328 -0.098 0.000 1.442 212 H CA -1.952 54.004 56.048 -0.155 0.000 1.336 212 H CB 0.813 30.483 29.762 -0.154 0.000 1.533 212 H HN 0.431 nan 8.280 nan 0.000 0.522 213 P HA -0.249 nan 4.420 nan 0.000 0.218 213 P C 1.535 178.681 177.300 -0.256 0.000 1.154 213 P CA 2.112 65.110 63.100 -0.170 0.000 0.872 213 P CB 0.172 31.793 31.700 -0.132 0.000 0.790 214 A N -0.299 122.258 122.820 -0.439 0.000 1.948 214 A HA -0.215 4.105 4.320 0.000 0.000 0.220 214 A C 2.122 179.511 177.584 -0.324 0.000 1.177 214 A CA 2.494 54.283 52.037 -0.414 0.000 0.636 214 A CB -1.405 17.296 19.000 -0.498 0.000 0.815 214 A HN 0.398 nan 8.150 nan 0.000 0.449 215 S N -2.026 113.449 115.700 -0.376 0.000 2.540 215 S HA 0.284 4.754 4.470 0.000 0.000 0.218 215 S C 0.558 175.131 174.600 -0.046 0.000 0.977 215 S CA 0.659 58.809 58.200 -0.084 0.000 0.918 215 S CB -0.226 63.051 63.200 0.127 0.000 0.806 215 S HN 0.893 nan 8.310 nan 0.000 0.496 216 S N 1.476 117.124 115.700 -0.087 0.000 3.682 216 S HA -0.144 4.326 4.470 0.000 0.000 0.354 216 S C 0.346 174.934 174.600 -0.019 0.000 1.034 216 S CA 0.935 59.105 58.200 -0.051 0.000 1.084 216 S CB -2.738 60.439 63.200 -0.038 0.000 0.903 216 S HN 1.118 nan 8.310 nan 0.000 0.470 217 T N -1.371 113.185 114.554 0.002 0.000 2.859 217 T HA 0.720 5.070 4.350 0.000 0.000 0.281 217 T C -0.712 173.985 174.700 -0.006 0.000 1.005 217 T CA -0.860 61.249 62.100 0.014 0.000 1.025 217 T CB 1.918 70.814 68.868 0.048 0.000 0.977 217 T HN 0.274 nan 8.240 nan 0.000 0.458 218 K N 1.938 122.325 120.400 -0.022 0.000 2.443 218 K HA 0.628 4.948 4.320 0.000 0.000 0.252 218 K C -1.518 175.053 176.600 -0.048 0.000 0.933 218 K CA -0.951 55.312 56.287 -0.041 0.000 0.792 218 K CB 2.691 35.166 32.500 -0.041 0.000 1.185 218 K HN 0.492 nan 8.250 nan 0.000 0.425 219 V N 2.638 122.509 119.914 -0.072 0.000 2.444 219 V HA 0.239 4.359 4.120 0.000 0.000 0.294 219 V C -0.833 175.208 176.094 -0.089 0.000 1.022 219 V CA -0.992 61.264 62.300 -0.074 0.000 0.850 219 V CB 1.654 33.424 31.823 -0.088 0.000 0.992 219 V HN 0.681 nan 8.190 nan 0.000 0.426 220 D N 3.734 124.095 120.400 -0.065 0.000 2.177 220 D HA 0.592 5.233 4.640 0.000 0.000 0.247 220 D C -0.232 176.040 176.300 -0.046 0.000 1.063 220 D CA -0.376 53.584 54.000 -0.066 0.000 0.867 220 D CB 2.021 42.798 40.800 -0.038 0.000 1.168 220 D HN 0.461 nan 8.370 nan 0.000 0.445 221 K N 1.342 121.709 120.400 -0.055 0.000 2.578 221 K HA 0.231 4.551 4.320 0.000 0.000 0.250 221 K C -0.976 175.643 176.600 0.031 0.000 0.955 221 K CA -0.733 55.546 56.287 -0.012 0.000 0.825 221 K CB 1.338 33.822 32.500 -0.027 0.000 1.151 221 K HN 0.136 nan 8.250 nan 0.000 0.432 222 K N 5.717 126.163 120.400 0.076 0.000 2.174 222 K HA 0.296 4.616 4.320 0.000 0.000 0.275 222 K C -0.185 176.525 176.600 0.184 0.000 1.015 222 K CA -0.623 55.746 56.287 0.136 0.000 0.933 222 K CB 0.571 33.148 32.500 0.129 0.000 1.025 222 K HN 0.527 nan 8.250 nan 0.000 0.463 227 P HA 0.440 nan 4.420 nan 0.000 0.269 227 P C -0.249 177.124 177.300 0.121 0.000 1.215 227 P CA -0.112 63.086 63.100 0.164 0.000 0.780 227 P CB 0.349 32.031 31.700 -0.030 0.000 0.898 228 R N 0.000 120.573 120.500 0.121 0.000 2.786 228 R HA 0.000 4.340 4.340 0.000 0.000 0.208 228 R CA 0.000 56.149 56.100 0.082 0.000 0.921 228 R CB 0.000 30.346 30.300 0.077 0.000 0.687 228 R HN 0.000 nan 8.270 nan 0.000 0.535