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 3bn9_1_F DATA FIRST_RESID 1 DATA SEQUENCE QVQLVQSGGG LVKPGGSLRL ScAASGFTFS SYAMSWVRQA PGKGLEWVSA DATA SEQUENCE IGSGGSTYYA DSVKGRFTIS RDNSKNTLYL QLRAEDTAVY YcARPYLTYF DATA SEQUENCE DNWGQGTMVT VSSASTKGPS VFPLAPXXXX XSGGTAALGc LVKDYFPEPV DATA SEQUENCE TVSWNSGALT SGVHTFPAVL QSSGLYSLSS VVTVPSSSLG TQTYIcNVNH DATA SEQUENCE KPSNTKVDKK VEPK 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 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.044 176.000 0.073 0.000 1.003 1 Q CA 0.000 55.832 55.803 0.048 0.000 1.022 1 Q CB 0.000 28.760 28.738 0.036 0.000 1.108 2 V N 2.755 122.711 119.914 0.071 0.000 2.599 2 V HA 0.045 4.169 4.120 0.007 0.000 0.300 2 V C -0.199 175.950 176.094 0.092 0.000 1.034 2 V CA 0.805 63.165 62.300 0.101 0.000 1.115 2 V CB 1.003 32.796 31.823 -0.049 0.000 0.934 2 V HN 0.652 nan 8.190 nan 0.000 0.485 3 Q N 4.058 123.945 119.800 0.145 0.000 2.315 3 Q HA 0.652 4.996 4.340 0.007 0.000 0.273 3 Q C -1.494 174.578 176.000 0.120 0.000 1.053 3 Q CA -0.552 55.313 55.803 0.102 0.000 0.817 3 Q CB 2.588 31.366 28.738 0.067 0.000 1.326 3 Q HN 0.660 nan 8.270 nan 0.000 0.423 4 L N 2.433 123.708 121.223 0.088 0.000 2.345 4 L HA 0.554 4.898 4.340 0.007 0.000 0.274 4 L C -0.994 175.906 176.870 0.050 0.000 0.999 4 L CA -0.894 53.986 54.840 0.067 0.000 0.849 4 L CB 1.657 43.749 42.059 0.055 0.000 1.220 4 L HN 0.301 nan 8.230 nan 0.000 0.422 5 V N 3.814 123.741 119.914 0.021 0.000 2.318 5 V HA 0.263 4.387 4.120 0.007 0.000 0.271 5 V C 0.167 176.277 176.094 0.028 0.000 1.030 5 V CA -0.383 61.932 62.300 0.024 0.000 0.844 5 V CB 1.330 33.155 31.823 0.004 0.000 1.015 5 V HN 0.738 nan 8.190 nan 0.000 0.460 6 Q N 2.865 122.701 119.800 0.060 0.000 2.260 6 Q HA 0.728 5.072 4.340 0.007 0.000 0.238 6 Q C -0.070 175.969 176.000 0.064 0.000 0.948 6 Q CA -0.361 55.495 55.803 0.089 0.000 0.895 6 Q CB 1.958 30.780 28.738 0.141 0.000 1.218 6 Q HN 0.855 nan 8.270 nan 0.000 0.470 7 S N -0.956 114.787 115.700 0.071 0.000 2.588 7 S HA 0.880 5.354 4.470 0.007 0.000 0.269 7 S C -0.264 174.355 174.600 0.032 0.000 1.157 7 S CA -0.218 58.006 58.200 0.039 0.000 0.824 7 S CB 1.833 65.049 63.200 0.028 0.000 1.126 7 S HN 1.153 nan 8.310 nan 0.000 0.464 8 G N -0.341 108.460 108.800 0.001 0.000 2.526 8 G HA2 0.514 4.478 3.960 0.007 0.000 0.250 8 G HA3 0.514 4.478 3.960 0.007 0.000 0.250 8 G C 0.499 175.368 174.900 -0.052 0.000 1.289 8 G CA 0.357 45.439 45.100 -0.029 0.000 0.947 8 G HN 2.882 nan 8.290 nan 0.000 0.517 9 G N -2.158 106.590 108.800 -0.086 0.000 2.428 9 G HA2 0.535 4.499 3.960 0.007 0.000 0.202 9 G HA3 0.535 4.499 3.960 0.007 0.000 0.202 9 G C 0.830 175.680 174.900 -0.083 0.000 1.247 9 G CA 1.153 46.196 45.100 -0.095 0.000 1.020 9 G HN 3.271 nan 8.290 nan 0.000 0.529 10 G N -2.048 106.709 108.800 -0.072 0.000 2.362 10 G HA2 0.497 4.461 3.960 0.007 0.000 0.517 10 G HA3 0.497 4.461 3.960 0.007 0.000 0.517 10 G C -1.004 173.867 174.900 -0.049 0.000 1.256 10 G CA 0.256 45.317 45.100 -0.065 0.000 1.027 10 G HN 2.222 nan 8.290 nan 0.000 0.491 11 L N 0.394 121.600 121.223 -0.029 0.000 2.325 11 L HA 0.873 5.217 4.340 0.007 0.000 0.278 11 L C 0.301 177.179 176.870 0.012 0.000 1.023 11 L CA -0.627 54.217 54.840 0.007 0.000 0.811 11 L CB 1.741 43.827 42.059 0.045 0.000 1.249 11 L HN 1.715 nan 8.230 nan 0.000 0.431 12 V N 1.348 121.278 119.914 0.026 0.000 2.851 12 V HA 0.567 4.691 4.120 0.007 0.000 0.307 12 V C -0.634 175.482 176.094 0.037 0.000 1.129 12 V CA -1.141 61.168 62.300 0.015 0.000 0.932 12 V CB 1.507 33.318 31.823 -0.020 0.000 1.024 12 V HN 0.733 nan 8.190 nan 0.000 0.426 13 K N 2.717 123.135 120.400 0.031 0.000 2.295 13 K HA 0.366 4.690 4.320 0.007 0.000 0.270 13 K C -2.632 173.985 176.600 0.028 0.000 1.011 13 K CA -1.411 54.896 56.287 0.034 0.000 0.953 13 K CB 0.364 32.879 32.500 0.025 0.000 0.956 13 K HN 0.465 nan 8.250 nan 0.000 0.477 14 P HA -0.061 nan 4.420 nan 0.000 0.260 14 P C 0.571 177.884 177.300 0.023 0.000 1.207 14 P CA 0.911 64.031 63.100 0.033 0.000 0.780 14 P CB 0.291 32.011 31.700 0.033 0.000 0.789 15 G N 2.336 111.149 108.800 0.022 0.000 2.253 15 G HA2 -0.129 3.835 3.960 0.007 0.000 0.209 15 G HA3 -0.129 3.835 3.960 0.007 0.000 0.209 15 G C 0.645 175.548 174.900 0.005 0.000 0.997 15 G CA -0.222 44.886 45.100 0.014 0.000 0.640 15 G HN 0.815 nan 8.290 nan 0.000 0.496 16 G N 0.159 108.959 108.800 0.000 0.000 2.570 16 G HA2 0.648 4.612 3.960 0.007 0.000 0.276 16 G HA3 0.648 4.612 3.960 0.007 0.000 0.276 16 G C 0.395 175.276 174.900 -0.030 0.000 1.346 16 G CA 1.090 46.181 45.100 -0.015 0.000 1.034 16 G HN 1.734 nan 8.290 nan 0.000 0.512 17 S N -1.961 113.707 115.700 -0.054 0.000 2.618 17 S HA 0.760 5.234 4.470 0.007 0.000 0.277 17 S C -1.328 173.199 174.600 -0.122 0.000 1.138 17 S CA -0.773 57.373 58.200 -0.089 0.000 0.844 17 S CB 2.143 65.295 63.200 -0.079 0.000 1.127 17 S HN 0.919 nan 8.310 nan 0.000 0.474 18 L N 0.235 121.347 121.223 -0.185 0.000 2.540 18 L HA 0.671 5.015 4.340 0.007 0.000 0.256 18 L C -1.256 175.464 176.870 -0.250 0.000 1.001 18 L CA -0.469 54.248 54.840 -0.205 0.000 0.843 18 L CB 2.259 44.178 42.059 -0.234 0.000 1.436 18 L HN 0.962 nan 8.230 nan 0.000 0.410 19 R N 3.241 123.621 120.500 -0.201 0.000 2.451 19 R HA 0.681 5.025 4.340 0.007 0.000 0.307 19 R C -1.723 174.488 176.300 -0.148 0.000 0.965 19 R CA -0.595 55.397 56.100 -0.181 0.000 0.865 19 R CB 1.068 31.299 30.300 -0.114 0.000 1.174 19 R HN 0.680 nan 8.270 nan 0.000 0.455 20 L N 2.140 123.229 121.223 -0.224 0.000 2.325 20 L HA 0.495 4.839 4.340 0.007 0.000 0.279 20 L C 0.026 176.946 176.870 0.084 0.000 1.054 20 L CA -0.574 54.167 54.840 -0.165 0.000 0.804 20 L CB 1.989 43.768 42.059 -0.466 0.000 1.200 20 L HN 0.534 nan 8.230 nan 0.000 0.436 21 S N 0.678 116.484 115.700 0.176 0.000 2.536 21 S HA 0.512 4.986 4.470 0.007 0.000 0.298 21 S C -1.209 173.508 174.600 0.194 0.000 1.083 21 S CA -0.549 57.764 58.200 0.188 0.000 0.995 21 S CB 2.006 65.282 63.200 0.126 0.000 1.058 21 S HN 0.703 nan 8.310 nan 0.000 0.488 22 c N 3.353 121.989 118.600 0.061 0.000 2.478 22 c HA 0.794 5.369 4.570 0.007 0.000 0.334 22 c C 0.015 174.013 174.090 -0.153 0.000 1.106 22 c CA -0.475 55.840 56.329 -0.023 0.000 1.363 22 c CB -1.078 41.357 42.510 -0.124 0.000 1.941 22 c HN 0.956 nan 8.230 nan 0.000 0.436 23 A N 4.657 127.397 122.820 -0.133 0.000 2.289 23 A HA 0.809 5.133 4.320 0.007 0.000 0.298 23 A C 0.269 177.745 177.584 -0.180 0.000 1.208 23 A CA 0.175 52.089 52.037 -0.206 0.000 0.845 23 A CB 0.616 19.531 19.000 -0.142 0.000 1.125 23 A HN 1.745 nan 8.150 nan 0.000 0.517 24 A N 2.164 124.804 122.820 -0.301 0.000 2.320 24 A HA 0.883 5.207 4.320 0.007 0.000 0.334 24 A C 0.220 177.663 177.584 -0.235 0.000 1.147 24 A CA 0.137 52.064 52.037 -0.185 0.000 0.820 24 A CB 0.933 19.854 19.000 -0.132 0.000 1.218 24 A HN 2.207 nan 8.150 nan 0.000 0.482 25 S N -0.409 115.228 115.700 -0.105 0.000 2.596 25 S HA 0.677 5.151 4.470 0.007 0.000 0.270 25 S C 0.334 174.956 174.600 0.037 0.000 1.155 25 S CA 0.331 58.467 58.200 -0.108 0.000 0.827 25 S CB 0.996 64.162 63.200 -0.056 0.000 1.130 25 S HN 2.681 nan 8.310 nan 0.000 0.467 26 G N 0.320 109.134 108.800 0.024 0.000 2.157 26 G HA2 -0.035 3.929 3.960 0.007 0.000 0.248 26 G HA3 -0.035 3.929 3.960 0.007 0.000 0.248 26 G C -0.146 174.910 174.900 0.261 0.000 0.979 26 G CA 0.645 45.824 45.100 0.131 0.000 0.650 26 G HN 2.114 nan 8.290 nan 0.000 0.529 27 F N -2.920 117.026 119.950 -0.007 0.000 2.807 27 F HA 0.646 5.177 4.527 0.007 0.000 0.316 27 F C -0.186 175.649 175.800 0.059 0.000 1.162 27 F CA -0.840 57.163 58.000 0.003 0.000 0.910 27 F CB 0.373 39.316 39.000 -0.095 0.000 1.314 27 F HN 0.039 nan 8.300 nan 0.000 0.454 28 T N 3.345 117.985 114.554 0.144 0.000 2.775 28 T HA 0.074 4.428 4.350 0.007 0.000 0.281 28 T C 0.620 175.365 174.700 0.074 0.000 0.908 28 T CA 0.068 62.215 62.100 0.079 0.000 1.123 28 T CB -0.184 68.793 68.868 0.181 0.000 0.879 28 T HN 0.574 nan 8.240 nan 0.000 0.547 29 F N 3.919 123.650 119.950 -0.364 0.000 2.069 29 F HA -0.198 4.333 4.527 0.006 0.000 0.298 29 F C 2.520 178.361 175.800 0.068 0.000 1.113 29 F CA 2.127 59.950 58.000 -0.296 0.000 1.214 29 F CB -0.565 38.246 39.000 -0.316 0.000 0.978 29 F HN 0.578 nan 8.300 nan 0.000 0.474 30 S N -1.466 114.250 115.700 0.028 0.000 2.474 30 S HA -0.122 4.352 4.470 0.007 0.000 0.235 30 S C 1.973 176.569 174.600 -0.007 0.000 0.997 30 S CA 1.070 59.241 58.200 -0.049 0.000 0.949 30 S CB -0.820 62.403 63.200 0.038 0.000 0.766 30 S HN 0.317 nan 8.310 nan 0.000 0.517 31 S N 0.394 116.153 115.700 0.098 0.000 2.547 31 S HA 0.191 4.665 4.470 0.007 0.000 0.235 31 S C -0.575 173.948 174.600 -0.129 0.000 0.980 31 S CA 0.344 58.560 58.200 0.026 0.000 0.941 31 S CB -0.243 62.993 63.200 0.061 0.000 0.763 31 S HN 0.662 nan 8.310 nan 0.000 0.532 32 Y N 0.328 120.595 120.300 -0.055 0.000 2.425 32 Y HA 0.619 5.173 4.550 0.007 0.000 0.344 32 Y C 0.211 176.038 175.900 -0.121 0.000 0.969 32 Y CA -1.537 56.531 58.100 -0.053 0.000 1.052 32 Y CB 0.967 39.454 38.460 0.045 0.000 1.215 32 Y HN -0.022 nan 8.280 nan 0.000 0.451 33 A N 4.381 127.226 122.820 0.041 0.000 2.366 33 A HA 0.681 5.005 4.320 0.007 0.000 0.249 33 A C -0.375 177.243 177.584 0.057 0.000 1.084 33 A CA -0.147 51.910 52.037 0.032 0.000 0.794 33 A CB 0.244 19.269 19.000 0.042 0.000 1.034 33 A HN 0.663 nan 8.150 nan 0.000 0.491 34 M N 0.742 120.363 119.600 0.035 0.000 2.501 34 M HA 0.471 4.955 4.480 0.007 0.000 0.293 34 M C -0.507 175.797 176.300 0.007 0.000 1.192 34 M CA -0.260 55.037 55.300 -0.006 0.000 0.886 34 M CB 1.760 34.314 32.600 -0.078 0.000 1.710 34 M HN 0.639 nan 8.290 nan 0.000 0.457 35 S N 0.363 116.007 115.700 -0.094 0.000 2.600 35 S HA 0.733 5.207 4.470 0.007 0.000 0.300 35 S C -1.805 172.565 174.600 -0.384 0.000 1.087 35 S CA -0.556 57.595 58.200 -0.082 0.000 0.965 35 S CB 1.557 64.809 63.200 0.086 0.000 1.089 35 S HN 0.584 nan 8.310 nan 0.000 0.496 36 W N 1.241 122.437 121.300 -0.173 0.000 2.529 36 W HA 0.684 5.348 4.660 0.007 0.000 0.321 36 W C -0.931 175.466 176.519 -0.203 0.000 1.047 36 W CA -0.483 56.788 57.345 -0.124 0.000 1.216 36 W CB 1.319 30.772 29.460 -0.011 0.000 1.357 36 W HN 0.275 nan 8.180 nan 0.000 0.489 37 V N 4.048 124.069 119.914 0.178 0.000 2.789 37 V HA 0.627 4.751 4.120 0.007 0.000 0.311 37 V C -0.320 175.924 176.094 0.250 0.000 1.073 37 V CA -1.286 61.108 62.300 0.157 0.000 0.921 37 V CB 1.958 33.863 31.823 0.137 0.000 1.009 37 V HN 0.604 nan 8.190 nan 0.000 0.426 38 R N 2.994 123.534 120.500 0.067 0.000 2.837 38 R HA 0.819 5.163 4.340 0.007 0.000 0.271 38 R C -1.154 175.112 176.300 -0.057 0.000 0.993 38 R CA -0.935 55.033 56.100 -0.220 0.000 0.931 38 R CB 2.350 32.094 30.300 -0.926 0.000 1.206 38 R HN 0.623 nan 8.270 nan 0.000 0.474 39 Q N 1.854 121.602 119.800 -0.087 0.000 2.337 39 Q HA 0.451 4.795 4.340 0.007 0.000 0.260 39 Q C -1.287 174.696 176.000 -0.029 0.000 0.982 39 Q CA -0.538 55.273 55.803 0.012 0.000 0.734 39 Q CB 2.097 30.917 28.738 0.136 0.000 1.272 39 Q HN 0.850 nan 8.270 nan 0.000 0.461 40 A N 4.591 127.401 122.820 -0.016 0.000 2.425 40 A HA 0.490 4.814 4.320 0.007 0.000 0.242 40 A C -2.324 175.272 177.584 0.020 0.000 1.077 40 A CA -1.024 51.015 52.037 0.004 0.000 0.781 40 A CB -0.114 18.899 19.000 0.022 0.000 1.020 40 A HN 0.556 nan 8.150 nan 0.000 0.494 41 P HA 0.288 nan 4.420 nan 0.000 0.267 41 P C 0.890 178.209 177.300 0.032 0.000 1.209 41 P CA 1.790 64.906 63.100 0.026 0.000 0.763 41 P CB 0.674 32.394 31.700 0.033 0.000 0.816 42 G N 1.878 110.695 108.800 0.028 0.000 2.179 42 G HA2 -0.243 3.721 3.960 0.007 0.000 0.260 42 G HA3 -0.243 3.721 3.960 0.007 0.000 0.260 42 G C 0.129 175.046 174.900 0.027 0.000 0.977 42 G CA 0.077 45.194 45.100 0.028 0.000 0.641 42 G HN 0.544 nan 8.290 nan 0.000 0.533 43 K N -0.813 119.604 120.400 0.028 0.000 2.399 43 K HA 0.657 4.981 4.320 0.007 0.000 0.260 43 K C 0.820 177.439 176.600 0.032 0.000 1.049 43 K CA -0.527 55.778 56.287 0.030 0.000 0.890 43 K CB 1.398 33.918 32.500 0.033 0.000 1.430 43 K HN 0.266 nan 8.250 nan 0.000 0.459 44 G N 0.275 109.097 108.800 0.036 0.000 2.510 44 G HA2 0.448 4.412 3.960 0.007 0.000 0.280 44 G HA3 0.448 4.412 3.960 0.007 0.000 0.280 44 G C -0.659 174.277 174.900 0.061 0.000 1.386 44 G CA -0.790 44.335 45.100 0.042 0.000 1.047 44 G HN 0.302 nan 8.290 nan 0.000 0.527 45 L N 0.092 121.363 121.223 0.080 0.000 2.305 45 L HA 0.411 4.755 4.340 0.007 0.000 0.281 45 L C 0.209 177.170 176.870 0.153 0.000 1.085 45 L CA -0.181 54.735 54.840 0.126 0.000 0.813 45 L CB 1.425 43.573 42.059 0.148 0.000 1.157 45 L HN 0.550 nan 8.230 nan 0.000 0.436 46 E N 3.325 123.620 120.200 0.158 0.000 2.220 46 E HA 0.097 4.451 4.350 0.007 0.000 0.256 46 E C -1.306 175.431 176.600 0.229 0.000 0.881 46 E CA -0.828 55.680 56.400 0.181 0.000 0.766 46 E CB 1.035 30.802 29.700 0.112 0.000 1.187 46 E HN 0.507 nan 8.360 nan 0.000 0.419 47 W N 5.900 127.275 121.300 0.126 0.000 2.347 47 W HA 0.059 4.722 4.660 0.006 0.000 0.333 47 W C -0.305 176.302 176.519 0.146 0.000 1.383 47 W CA 0.178 57.598 57.345 0.124 0.000 1.283 47 W CB 0.806 30.357 29.460 0.151 0.000 1.253 47 W HN 0.391 nan 8.180 nan 0.000 0.563 48 V N 4.374 123.925 119.914 -0.604 0.000 2.788 48 V HA 0.111 4.235 4.120 0.007 0.000 0.241 48 V C 0.597 176.096 176.094 -0.993 0.000 1.083 48 V CA 1.248 63.239 62.300 -0.514 0.000 1.103 48 V CB 0.285 32.101 31.823 -0.012 0.000 0.800 48 V HN 0.602 nan 8.190 nan 0.000 0.476 49 S N -1.616 113.354 115.700 -1.217 0.000 2.611 49 S HA 0.804 5.278 4.470 0.007 0.000 0.268 49 S C -1.651 172.814 174.600 -0.225 0.000 1.156 49 S CA 0.159 57.901 58.200 -0.762 0.000 0.817 49 S CB 1.843 64.874 63.200 -0.282 0.000 1.122 49 S HN 0.686 nan 8.310 nan 0.000 0.466 50 A N 1.674 124.580 122.820 0.143 0.000 2.574 50 A HA 0.889 5.213 4.320 0.007 0.000 0.297 50 A C -1.055 176.677 177.584 0.246 0.000 1.062 50 A CA -0.534 51.702 52.037 0.332 0.000 0.686 50 A CB 1.092 20.422 19.000 0.551 0.000 1.285 50 A HN 1.126 nan 8.150 nan 0.000 0.403 51 I N -0.101 120.588 120.570 0.199 0.000 3.631 51 I HA 0.673 4.847 4.170 0.007 0.000 0.294 51 I C 1.302 177.497 176.117 0.130 0.000 1.154 51 I CA -0.214 61.184 61.300 0.163 0.000 1.092 51 I CB 1.473 39.551 38.000 0.129 0.000 1.367 51 I HN 0.740 nan 8.210 nan 0.000 0.470 52 G N 0.206 108.994 108.800 -0.020 0.000 2.394 52 G HA2 -0.190 3.774 3.960 0.007 0.000 0.214 52 G HA3 -0.190 3.774 3.960 0.007 0.000 0.214 52 G C 1.525 176.396 174.900 -0.048 0.000 1.176 52 G CA 1.112 46.173 45.100 -0.065 0.000 0.786 52 G HN 0.706 nan 8.290 nan 0.000 0.533 53 S N -0.097 115.601 115.700 -0.004 0.000 2.356 53 S HA 0.222 4.696 4.470 0.007 0.000 0.223 53 S C 2.146 176.771 174.600 0.042 0.000 1.032 53 S CA 1.704 59.916 58.200 0.020 0.000 1.005 53 S CB -0.566 62.650 63.200 0.026 0.000 0.867 53 S HN 1.670 nan 8.310 nan 0.000 0.449 54 G N -0.003 108.829 108.800 0.053 0.000 2.238 54 G HA2 -0.142 3.822 3.960 0.007 0.000 0.217 54 G HA3 -0.142 3.822 3.960 0.007 0.000 0.217 54 G C 1.006 175.946 174.900 0.067 0.000 0.996 54 G CA 0.228 45.374 45.100 0.077 0.000 0.632 54 G HN 1.058 nan 8.290 nan 0.000 0.503 55 G N 0.001 108.832 108.800 0.051 0.000 2.408 55 G HA2 0.302 4.266 3.960 0.007 0.000 0.217 55 G HA3 0.302 4.266 3.960 0.007 0.000 0.217 55 G C 0.708 175.624 174.900 0.026 0.000 1.150 55 G CA 1.654 46.777 45.100 0.039 0.000 0.776 55 G HN 1.007 nan 8.290 nan 0.000 0.542 56 S N -0.228 115.492 115.700 0.034 0.000 2.519 56 S HA 0.594 5.068 4.470 0.007 0.000 0.309 56 S C -0.173 174.399 174.600 -0.047 0.000 1.100 56 S CA -0.568 57.621 58.200 -0.019 0.000 1.059 56 S CB 1.860 65.090 63.200 0.051 0.000 1.008 56 S HN 0.547 nan 8.310 nan 0.000 0.478 57 T N 0.831 115.249 114.554 -0.227 0.000 2.916 57 T HA 0.824 5.178 4.350 0.007 0.000 0.292 57 T C -1.457 172.977 174.700 -0.444 0.000 1.055 57 T CA -0.608 61.385 62.100 -0.178 0.000 1.009 57 T CB 1.003 69.869 68.868 -0.003 0.000 1.118 57 T HN 0.431 nan 8.240 nan 0.000 0.497 58 Y N -0.599 119.637 120.300 -0.107 0.000 2.562 58 Y HA 0.687 5.240 4.550 0.006 0.000 0.345 58 Y C -1.234 174.500 175.900 -0.277 0.000 1.045 58 Y CA -1.212 56.916 58.100 0.046 0.000 1.028 58 Y CB 2.158 40.782 38.460 0.275 0.000 1.297 58 Y HN 0.783 nan 8.280 nan 0.000 0.463 59 Y N -0.075 120.467 120.300 0.402 0.000 2.544 59 Y HA 0.675 5.229 4.550 0.006 0.000 0.342 59 Y C -0.157 175.861 175.900 0.197 0.000 1.062 59 Y CA -1.579 56.601 58.100 0.134 0.000 1.023 59 Y CB 1.771 40.274 38.460 0.071 0.000 1.308 59 Y HN 0.757 nan 8.280 nan 0.000 0.457 60 A N 1.356 124.269 122.820 0.155 0.000 2.462 60 A HA 0.149 4.474 4.320 0.007 0.000 0.243 60 A C 0.763 178.451 177.584 0.172 0.000 1.076 60 A CA -0.145 52.051 52.037 0.264 0.000 0.773 60 A CB 0.169 19.260 19.000 0.153 0.000 1.010 60 A HN 0.905 nan 8.150 nan 0.000 0.493 61 D N 1.367 121.870 120.400 0.171 0.000 2.149 61 D HA -0.188 4.456 4.640 0.007 0.000 0.194 61 D C 2.305 178.622 176.300 0.028 0.000 1.001 61 D CA 2.274 56.331 54.000 0.096 0.000 0.849 61 D CB -0.317 40.537 40.800 0.091 0.000 0.939 61 D HN 0.719 nan 8.370 nan 0.000 0.449 62 S N -0.720 114.991 115.700 0.019 0.000 2.493 62 S HA -0.100 4.374 4.470 0.007 0.000 0.243 62 S C 1.769 176.287 174.600 -0.138 0.000 0.991 62 S CA 0.708 58.887 58.200 -0.035 0.000 0.957 62 S CB 0.053 63.246 63.200 -0.012 0.000 0.756 62 S HN 0.133 nan 8.310 nan 0.000 0.521 63 V N 0.069 119.877 119.914 -0.177 0.000 3.480 63 V HA 0.203 4.327 4.120 0.007 0.000 0.263 63 V C 0.484 176.383 176.094 -0.325 0.000 1.442 63 V CA -0.275 61.771 62.300 -0.423 0.000 1.053 63 V CB 0.187 31.698 31.823 -0.519 0.000 0.846 63 V HN 0.308 nan 8.190 nan 0.000 0.440 64 K N 0.848 121.157 120.400 -0.153 0.000 2.561 64 K HA 0.205 4.529 4.320 0.007 0.000 0.280 64 K C 1.338 177.825 176.600 -0.188 0.000 0.975 64 K CA 1.099 57.282 56.287 -0.173 0.000 1.024 64 K CB 0.072 32.541 32.500 -0.051 0.000 0.883 64 K HN 0.456 nan 8.250 nan 0.000 0.496 65 G N 2.363 111.024 108.800 -0.232 0.000 2.253 65 G HA2 -0.337 3.627 3.960 0.007 0.000 0.251 65 G HA3 -0.337 3.627 3.960 0.007 0.000 0.251 65 G C 0.929 175.765 174.900 -0.107 0.000 0.998 65 G CA 0.469 45.481 45.100 -0.147 0.000 0.621 65 G HN 0.678 nan 8.290 nan 0.000 0.524 66 R N -1.285 119.154 120.500 -0.102 0.000 2.257 66 R HA 0.382 4.726 4.340 0.007 0.000 0.195 66 R C 0.171 176.640 176.300 0.282 0.000 0.921 66 R CA 0.199 56.324 56.100 0.041 0.000 1.069 66 R CB 0.427 30.733 30.300 0.009 0.000 1.115 66 R HN 0.268 nan 8.270 nan 0.000 0.571 67 F N 0.934 120.794 119.950 -0.151 0.000 2.458 67 F HA 0.450 4.981 4.527 0.007 0.000 0.330 67 F C 0.243 175.968 175.800 -0.125 0.000 1.082 67 F CA -1.256 56.682 58.000 -0.103 0.000 0.995 67 F CB 1.913 40.907 39.000 -0.011 0.000 1.170 67 F HN -0.314 nan 8.300 nan 0.000 0.478 68 T N 3.733 118.394 114.554 0.179 0.000 2.879 68 T HA 0.475 4.829 4.350 0.007 0.000 0.290 68 T C -0.657 174.226 174.700 0.305 0.000 0.993 68 T CA -0.380 61.863 62.100 0.238 0.000 0.975 68 T CB 1.586 70.511 68.868 0.094 0.000 0.981 68 T HN 0.489 nan 8.240 nan 0.000 0.439 69 I N 3.770 124.612 120.570 0.454 0.000 2.353 69 I HA 0.634 4.808 4.170 0.007 0.000 0.293 69 I C 0.022 176.313 176.117 0.289 0.000 0.992 69 I CA 0.059 61.549 61.300 0.317 0.000 1.268 69 I CB 0.696 38.839 38.000 0.237 0.000 1.387 69 I HN 0.797 nan 8.210 nan 0.000 0.478 70 S N 6.947 122.843 115.700 0.326 0.000 2.651 70 S HA 0.711 5.185 4.470 0.007 0.000 0.279 70 S C -0.717 174.112 174.600 0.381 0.000 1.148 70 S CA -1.029 57.357 58.200 0.311 0.000 0.837 70 S CB 2.187 65.548 63.200 0.268 0.000 1.138 70 S HN 0.704 nan 8.310 nan 0.000 0.478 71 R N -0.285 120.419 120.500 0.340 0.000 2.837 71 R HA 0.647 4.991 4.340 0.007 0.000 0.271 71 R C -2.028 174.484 176.300 0.353 0.000 0.993 71 R CA -0.640 55.662 56.100 0.337 0.000 0.931 71 R CB 1.770 32.225 30.300 0.257 0.000 1.206 71 R HN 0.761 nan 8.270 nan 0.000 0.474 72 D N 0.754 121.350 120.400 0.327 0.000 2.479 72 D HA 0.198 4.842 4.640 0.007 0.000 0.246 72 D C -0.457 175.961 176.300 0.197 0.000 1.336 72 D CA -0.382 53.773 54.000 0.259 0.000 0.967 72 D CB 1.108 42.096 40.800 0.314 0.000 1.275 72 D HN 0.335 nan 8.370 nan 0.000 0.577 73 N N 0.768 119.602 118.700 0.222 0.000 2.424 73 N HA -0.081 4.663 4.740 0.007 0.000 0.178 73 N C 1.617 177.201 175.510 0.123 0.000 1.060 73 N CA 0.611 53.829 53.050 0.281 0.000 0.901 73 N CB 0.276 38.904 38.487 0.235 0.000 0.979 73 N HN 0.465 nan 8.380 nan 0.000 0.451 74 S N -0.172 115.575 115.700 0.078 0.000 2.453 74 S HA 0.065 4.539 4.470 0.007 0.000 0.231 74 S C 1.383 175.979 174.600 -0.007 0.000 1.005 74 S CA 0.722 58.943 58.200 0.035 0.000 0.949 74 S CB 0.038 63.261 63.200 0.038 0.000 0.774 74 S HN 0.153 nan 8.310 nan 0.000 0.510 75 K N 0.569 120.952 120.400 -0.028 0.000 2.387 75 K HA 0.276 4.600 4.320 0.007 0.000 0.203 75 K C -0.477 175.986 176.600 -0.227 0.000 1.030 75 K CA -0.202 56.036 56.287 -0.082 0.000 1.099 75 K CB 0.198 32.685 32.500 -0.022 0.000 0.863 75 K HN 0.098 nan 8.250 nan 0.000 0.529 76 N N 1.707 120.210 118.700 -0.328 0.000 2.716 76 N HA -0.142 4.602 4.740 0.007 0.000 0.250 76 N C -1.280 173.530 175.510 -1.167 0.000 1.033 76 N CA 1.258 53.816 53.050 -0.820 0.000 0.727 76 N CB -1.271 36.873 38.487 -0.572 0.000 0.950 76 N HN 0.124 nan 8.380 nan 0.000 0.541 77 T N 0.248 114.300 114.554 -0.836 0.000 2.863 77 T HA 0.607 4.961 4.350 0.007 0.000 0.285 77 T C -0.151 174.246 174.700 -0.504 0.000 1.009 77 T CA -0.647 61.053 62.100 -0.668 0.000 0.989 77 T CB 2.316 70.841 68.868 -0.571 0.000 1.004 77 T HN 0.174 nan 8.240 nan 0.000 0.455 78 L N 3.528 124.542 121.223 -0.347 0.000 2.322 78 L HA 0.684 5.028 4.340 0.007 0.000 0.281 78 L C -1.722 175.108 176.870 -0.067 0.000 1.014 78 L CA -0.461 54.351 54.840 -0.046 0.000 0.815 78 L CB 0.603 42.704 42.059 0.069 0.000 1.247 78 L HN 0.584 nan 8.230 nan 0.000 0.421 79 Y N 4.678 125.211 120.300 0.389 0.000 2.549 79 Y HA 0.718 5.272 4.550 0.006 0.000 0.339 79 Y C -0.743 175.319 175.900 0.270 0.000 1.053 79 Y CA -0.884 57.395 58.100 0.298 0.000 1.105 79 Y CB 1.875 40.413 38.460 0.130 0.000 1.258 79 Y HN 0.515 nan 8.280 nan 0.000 0.478 80 L N 2.571 123.795 121.223 0.002 0.000 2.446 80 L HA 0.490 4.834 4.340 0.007 0.000 0.268 80 L C -1.039 175.607 176.870 -0.373 0.000 0.975 80 L CA -0.592 53.996 54.840 -0.419 0.000 0.848 80 L CB 1.519 42.752 42.059 -1.377 0.000 1.225 80 L HN 0.685 nan 8.230 nan 0.000 0.410 81 Q N 4.115 123.777 119.800 -0.231 0.000 2.222 81 Q HA 0.880 5.224 4.340 0.007 0.000 0.252 81 Q C -1.812 173.967 176.000 -0.367 0.000 0.926 81 Q CA -0.122 55.536 55.803 -0.242 0.000 0.899 81 Q CB 1.479 30.148 28.738 -0.116 0.000 1.250 81 Q HN 0.729 nan 8.270 nan 0.000 0.441 82 L N 2.512 123.775 121.223 0.067 0.000 2.703 82 L HA 0.495 4.839 4.340 0.007 0.000 0.257 82 L C -1.002 175.913 176.870 0.075 0.000 0.923 82 L CA -0.588 54.308 54.840 0.094 0.000 0.936 82 L CB 2.224 44.314 42.059 0.051 0.000 1.482 82 L HN 0.665 nan 8.230 nan 0.000 0.432 83 R N 0.686 121.242 120.500 0.093 0.000 2.828 83 R HA 0.694 5.038 4.340 0.007 0.000 0.264 83 R C 0.803 177.153 176.300 0.082 0.000 1.022 83 R CA -0.143 56.000 56.100 0.071 0.000 1.021 83 R CB 1.533 31.867 30.300 0.057 0.000 1.163 83 R HN 0.744 nan 8.270 nan 0.000 0.494 84 A N 1.386 124.248 122.820 0.070 0.000 1.908 84 A HA -0.214 4.110 4.320 0.007 0.000 0.218 84 A C 1.429 179.065 177.584 0.088 0.000 1.181 84 A CA 1.734 53.818 52.037 0.079 0.000 0.627 84 A CB -0.482 18.558 19.000 0.067 0.000 0.818 84 A HN 0.833 nan 8.150 nan 0.000 0.445 85 E N 0.552 120.798 120.200 0.077 0.000 2.463 85 E HA -0.107 4.247 4.350 0.007 0.000 0.201 85 E C 0.834 177.496 176.600 0.103 0.000 1.045 85 E CA 0.948 57.394 56.400 0.076 0.000 0.872 85 E CB -0.132 29.602 29.700 0.056 0.000 0.797 85 E HN 0.553 nan 8.360 nan 0.000 0.538 86 D N 0.240 120.724 120.400 0.141 0.000 2.323 86 D HA -0.032 4.612 4.640 0.007 0.000 0.209 86 D C 0.101 176.555 176.300 0.257 0.000 0.973 86 D CA 0.505 54.647 54.000 0.237 0.000 0.874 86 D CB -0.092 40.879 40.800 0.284 0.000 0.930 86 D HN 0.036 nan 8.370 nan 0.000 0.521 87 T N 1.623 116.280 114.554 0.171 0.000 2.778 87 T HA 0.328 4.682 4.350 0.007 0.000 0.282 87 T C 0.212 174.992 174.700 0.133 0.000 0.983 87 T CA 0.285 62.476 62.100 0.152 0.000 1.193 87 T CB 0.326 69.263 68.868 0.115 0.000 0.938 87 T HN 0.168 nan 8.240 nan 0.000 0.523 88 A N 3.439 126.357 122.820 0.163 0.000 2.515 88 A HA 0.612 4.936 4.320 0.007 0.000 0.292 88 A C -1.174 176.444 177.584 0.057 0.000 1.065 88 A CA -0.789 51.270 52.037 0.038 0.000 0.641 88 A CB 0.899 19.794 19.000 -0.177 0.000 1.306 88 A HN 0.535 nan 8.150 nan 0.000 0.441 89 V N 1.170 121.037 119.914 -0.079 0.000 2.383 89 V HA 0.446 4.570 4.120 0.007 0.000 0.275 89 V C -1.191 174.752 176.094 -0.253 0.000 1.036 89 V CA -0.060 62.163 62.300 -0.129 0.000 0.889 89 V CB 0.530 32.215 31.823 -0.230 0.000 0.985 89 V HN 0.633 nan 8.190 nan 0.000 0.459 90 Y N 4.449 124.641 120.300 -0.180 0.000 2.330 90 Y HA 0.584 5.137 4.550 0.007 0.000 0.336 90 Y C -0.289 175.608 175.900 -0.005 0.000 1.036 90 Y CA -0.710 57.381 58.100 -0.016 0.000 1.125 90 Y CB 1.167 39.642 38.460 0.024 0.000 1.194 90 Y HN 0.531 nan 8.280 nan 0.000 0.469 91 Y N 1.791 122.350 120.300 0.432 0.000 2.377 91 Y HA 0.467 5.021 4.550 0.006 0.000 0.339 91 Y C 0.383 176.379 175.900 0.160 0.000 1.011 91 Y CA -1.481 56.827 58.100 0.347 0.000 1.093 91 Y CB 0.975 39.704 38.460 0.449 0.000 1.201 91 Y HN 0.714 nan 8.280 nan 0.000 0.455 92 c N 0.899 119.456 118.600 -0.072 0.000 2.534 92 c HA 0.946 5.520 4.570 0.007 0.000 0.385 92 c C 0.254 174.084 174.090 -0.434 0.000 1.264 92 c CA -0.678 55.231 56.329 -0.699 0.000 2.342 92 c CB -0.187 41.711 42.510 -1.021 0.000 2.564 92 c HN 1.002 nan 8.230 nan 0.000 0.603 93 A N 2.544 125.007 122.820 -0.596 0.000 2.459 93 A HA 0.750 5.074 4.320 0.007 0.000 0.296 93 A C -0.591 176.766 177.584 -0.378 0.000 1.039 93 A CA -0.565 51.029 52.037 -0.740 0.000 0.698 93 A CB 0.989 19.070 19.000 -1.532 0.000 1.261 93 A HN 1.026 nan 8.150 nan 0.000 0.405 94 R N 3.355 123.705 120.500 -0.250 0.000 2.312 94 R HA 0.544 4.888 4.340 0.007 0.000 0.311 94 R C -2.620 173.713 176.300 0.055 0.000 1.004 94 R CA -1.985 54.051 56.100 -0.106 0.000 0.902 94 R CB 1.251 31.364 30.300 -0.312 0.000 1.073 94 R HN 0.503 nan 8.270 nan 0.000 0.457 95 P HA -0.061 nan 4.420 nan 0.000 0.271 95 P C -1.362 175.962 177.300 0.041 0.000 1.216 95 P CA -0.008 63.102 63.100 0.016 0.000 0.776 95 P CB 0.433 32.119 31.700 -0.024 0.000 0.881 96 Y N 4.067 124.298 120.300 -0.115 0.000 2.335 96 Y HA 0.324 4.878 4.550 0.007 0.000 0.331 96 Y C -0.559 175.294 175.900 -0.079 0.000 1.094 96 Y CA -0.116 57.938 58.100 -0.077 0.000 1.253 96 Y CB 0.280 38.688 38.460 -0.087 0.000 1.203 96 Y HN 0.167 nan 8.280 nan 0.000 0.508 97 L N 7.081 127.901 121.223 -0.673 0.000 2.305 97 L HA 0.312 4.656 4.340 0.007 0.000 0.284 97 L C 0.970 177.346 176.870 -0.822 0.000 1.013 97 L CA -0.584 53.930 54.840 -0.543 0.000 0.819 97 L CB 1.721 43.596 42.059 -0.307 0.000 1.227 97 L HN 0.720 nan 8.230 nan 0.000 0.417 98 T N 0.514 114.731 114.554 -0.561 0.000 2.821 98 T HA -0.112 4.242 4.350 0.007 0.000 0.267 98 T C 0.885 175.252 174.700 -0.554 0.000 1.046 98 T CA 1.844 63.642 62.100 -0.504 0.000 1.139 98 T CB -0.114 68.566 68.868 -0.313 0.000 0.871 98 T HN 0.489 nan 8.240 nan 0.000 0.454 99 Y N -0.953 119.247 120.300 -0.168 0.000 2.626 99 Y HA 0.391 4.945 4.550 0.007 0.000 0.248 99 Y C -0.278 175.547 175.900 -0.126 0.000 1.147 99 Y CA -1.190 56.841 58.100 -0.116 0.000 1.219 99 Y CB 0.500 38.912 38.460 -0.080 0.000 1.279 99 Y HN 0.073 nan 8.280 nan 0.000 0.541 100 F N 1.998 121.970 119.950 0.037 0.000 2.445 100 F HA 0.136 4.667 4.527 0.007 0.000 0.359 100 F C 1.060 176.907 175.800 0.077 0.000 1.101 100 F CA -0.541 57.415 58.000 -0.073 0.000 1.177 100 F CB 0.709 39.446 39.000 -0.438 0.000 1.110 100 F HN 0.155 nan 8.300 nan 0.000 0.522 101 D N 0.531 121.044 120.400 0.189 0.000 2.366 101 D HA -0.005 4.639 4.640 0.007 0.000 0.205 101 D C -0.191 176.214 176.300 0.174 0.000 1.022 101 D CA 0.387 54.502 54.000 0.191 0.000 0.868 101 D CB 0.092 41.036 40.800 0.239 0.000 0.953 101 D HN 0.317 nan 8.370 nan 0.000 0.514 102 N N -0.185 118.563 118.700 0.081 0.000 2.310 102 N HA 0.245 4.989 4.740 0.007 0.000 0.292 102 N C -1.562 173.962 175.510 0.023 0.000 1.049 102 N CA -0.440 52.663 53.050 0.088 0.000 0.849 102 N CB 1.622 40.064 38.487 -0.076 0.000 1.532 102 N HN -0.011 nan 8.380 nan 0.000 0.479 103 W N 0.289 121.562 121.300 -0.045 0.000 2.799 103 W HA 0.616 5.280 4.660 0.006 0.000 0.349 103 W C 0.878 177.404 176.519 0.013 0.000 1.100 103 W CA -0.480 56.837 57.345 -0.046 0.000 1.174 103 W CB 0.534 29.915 29.460 -0.131 0.000 1.427 103 W HN 0.439 nan 8.180 nan 0.000 0.547 104 G N 0.672 109.644 108.800 0.286 0.000 2.553 104 G HA2 0.217 4.181 3.960 0.007 0.000 0.278 104 G HA3 0.217 4.181 3.960 0.007 0.000 0.278 104 G C 0.584 175.688 174.900 0.341 0.000 1.349 104 G CA -0.269 44.974 45.100 0.239 0.000 1.037 104 G HN 0.505 nan 8.290 nan 0.000 0.508 105 Q N -0.533 119.416 119.800 0.249 0.000 2.424 105 Q HA 0.272 4.616 4.340 0.007 0.000 0.204 105 Q C 0.798 176.952 176.000 0.256 0.000 0.933 105 Q CA 0.953 56.896 55.803 0.233 0.000 0.929 105 Q CB -0.100 28.713 28.738 0.126 0.000 1.037 105 Q HN 1.810 nan 8.270 nan 0.000 0.511 106 G N 0.230 109.138 108.800 0.180 0.000 2.712 106 G HA2 -0.107 3.857 3.960 0.007 0.000 0.686 106 G HA3 -0.107 3.857 3.960 0.007 0.000 0.686 106 G C -0.948 173.892 174.900 -0.100 0.000 1.181 106 G CA -0.275 44.664 45.100 -0.268 0.000 0.762 106 G HN 0.195 nan 8.290 nan 0.000 0.641 107 T N 2.099 116.595 114.554 -0.096 0.000 2.937 107 T HA 0.532 4.886 4.350 0.007 0.000 0.297 107 T C 0.119 174.819 174.700 0.000 0.000 0.991 107 T CA -0.413 61.681 62.100 -0.011 0.000 0.990 107 T CB 1.473 70.368 68.868 0.044 0.000 0.991 107 T HN 0.898 nan 8.240 nan 0.000 0.440 108 M N 4.833 124.421 119.600 -0.019 0.000 2.162 108 M HA 0.476 4.960 4.480 0.007 0.000 0.356 108 M C -1.196 175.107 176.300 0.006 0.000 1.303 108 M CA -0.300 54.999 55.300 -0.002 0.000 1.116 108 M CB 0.191 32.770 32.600 -0.034 0.000 1.632 108 M HN 0.346 nan 8.290 nan 0.000 0.469 109 V N 5.005 124.957 119.914 0.063 0.000 2.448 109 V HA 0.521 4.645 4.120 0.007 0.000 0.295 109 V C -0.316 175.808 176.094 0.049 0.000 1.025 109 V CA -0.672 61.641 62.300 0.022 0.000 0.859 109 V CB 1.730 33.534 31.823 -0.031 0.000 0.988 109 V HN 0.863 nan 8.190 nan 0.000 0.431 110 T N 4.373 118.936 114.554 0.016 0.000 2.788 110 T HA 0.419 4.773 4.350 0.007 0.000 0.296 110 T C -0.213 174.525 174.700 0.064 0.000 1.009 110 T CA -0.350 61.774 62.100 0.040 0.000 0.949 110 T CB 1.220 70.084 68.868 -0.007 0.000 0.946 110 T HN 0.337 nan 8.240 nan 0.000 0.453 111 V N 3.653 123.619 119.914 0.087 0.000 2.353 111 V HA 0.674 4.798 4.120 0.007 0.000 0.264 111 V C 0.301 176.465 176.094 0.118 0.000 1.049 111 V CA -0.289 62.063 62.300 0.087 0.000 0.896 111 V CB 0.614 32.488 31.823 0.084 0.000 1.025 111 V HN 0.919 nan 8.190 nan 0.000 0.475 112 S N 2.950 118.730 115.700 0.133 0.000 2.537 112 S HA 0.359 4.833 4.470 0.007 0.000 0.271 112 S C 0.703 175.371 174.600 0.113 0.000 1.148 112 S CA 0.023 58.317 58.200 0.157 0.000 0.868 112 S CB 2.159 65.545 63.200 0.310 0.000 1.115 112 S HN 0.656 nan 8.310 nan 0.000 0.461 113 S N 1.878 117.612 115.700 0.056 0.000 2.527 113 S HA 0.339 4.813 4.470 0.007 0.000 0.222 113 S C 0.971 175.561 174.600 -0.016 0.000 0.985 113 S CA 0.282 58.493 58.200 0.018 0.000 0.921 113 S CB -0.290 62.908 63.200 -0.003 0.000 0.772 113 S HN 1.054 nan 8.310 nan 0.000 0.529 114 A N 1.912 124.696 122.820 -0.061 0.000 2.386 114 A HA 0.600 4.924 4.320 0.007 0.000 0.248 114 A C 0.497 178.058 177.584 -0.039 0.000 1.082 114 A CA -0.400 51.513 52.037 -0.207 0.000 0.789 114 A CB 0.274 18.854 19.000 -0.701 0.000 1.025 114 A HN 0.282 nan 8.150 nan 0.000 0.490 115 S N -0.153 115.519 115.700 -0.047 0.000 2.672 115 S HA 0.470 4.944 4.470 0.007 0.000 0.276 115 S C 0.411 175.127 174.600 0.194 0.000 1.207 115 S CA -0.472 57.770 58.200 0.071 0.000 1.002 115 S CB 1.114 64.332 63.200 0.031 0.000 0.998 115 S HN 0.767 nan 8.310 nan 0.000 0.542 116 T N 2.614 117.292 114.554 0.207 0.000 2.926 116 T HA 0.269 4.623 4.350 0.007 0.000 0.307 116 T C -0.056 174.781 174.700 0.228 0.000 1.059 116 T CA 0.157 62.413 62.100 0.262 0.000 1.122 116 T CB 0.104 69.081 68.868 0.182 0.000 0.972 116 T HN 0.393 nan 8.240 nan 0.000 0.545 117 K N 1.290 121.866 120.400 0.292 0.000 2.588 117 K HA 0.445 4.769 4.320 0.007 0.000 0.250 117 K C -0.181 176.527 176.600 0.181 0.000 0.972 117 K CA -0.564 55.844 56.287 0.202 0.000 0.821 117 K CB 1.458 34.055 32.500 0.162 0.000 1.249 117 K HN 0.796 nan 8.250 nan 0.000 0.442 118 G N 3.599 112.473 108.800 0.124 0.000 2.507 118 G HA2 0.424 4.388 3.960 0.007 0.000 0.271 118 G HA3 0.424 4.388 3.960 0.007 0.000 0.271 118 G C -2.587 172.289 174.900 -0.039 0.000 1.189 118 G CA -0.994 44.136 45.100 0.051 0.000 0.859 118 G HN 0.294 nan 8.290 nan 0.000 0.542 119 P HA 0.323 nan 4.420 nan 0.000 0.276 119 P C -0.489 176.741 177.300 -0.116 0.000 1.244 119 P CA -0.409 62.615 63.100 -0.127 0.000 0.801 119 P CB 1.369 32.903 31.700 -0.276 0.000 1.006 120 S N 0.290 115.887 115.700 -0.171 0.000 2.475 120 S HA 0.451 4.925 4.470 0.007 0.000 0.298 120 S C -0.353 173.884 174.600 -0.605 0.000 1.119 120 S CA -0.564 57.455 58.200 -0.301 0.000 1.085 120 S CB 0.873 63.923 63.200 -0.250 0.000 1.028 120 S HN 0.135 nan 8.310 nan 0.000 0.489 121 V N 4.719 124.324 119.914 -0.515 0.000 2.315 121 V HA 0.370 4.494 4.120 0.007 0.000 0.265 121 V C -1.213 174.748 176.094 -0.221 0.000 1.019 121 V CA -0.545 61.519 62.300 -0.393 0.000 0.824 121 V CB -0.693 31.015 31.823 -0.192 0.000 1.072 121 V HN 0.693 nan 8.190 nan 0.000 0.448 122 F N 4.323 124.284 119.950 0.019 0.000 2.370 122 F HA 0.790 5.321 4.527 0.006 0.000 0.324 122 F C -2.195 173.632 175.800 0.045 0.000 1.116 122 F CA -3.397 54.620 58.000 0.029 0.000 1.123 122 F CB 0.287 39.306 39.000 0.032 0.000 1.238 122 F HN 0.195 nan 8.300 nan 0.000 0.536 123 P HA 0.549 nan 4.420 nan 0.000 0.292 123 P C -1.358 176.047 177.300 0.175 0.000 1.313 123 P CA -0.692 62.518 63.100 0.184 0.000 0.965 123 P CB 2.174 33.970 31.700 0.161 0.000 1.303 124 L N 0.882 122.211 121.223 0.176 0.000 2.316 124 L HA 0.656 5.000 4.340 0.007 0.000 0.280 124 L C 0.063 177.005 176.870 0.119 0.000 1.006 124 L CA -0.848 54.076 54.840 0.139 0.000 0.836 124 L CB 1.381 43.524 42.059 0.140 0.000 1.221 124 L HN 0.373 nan 8.230 nan 0.000 0.418 125 A N 5.533 128.409 122.820 0.094 0.000 2.276 125 A HA 0.744 5.068 4.320 0.007 0.000 0.300 125 A C -2.236 175.385 177.584 0.061 0.000 1.235 125 A CA -1.069 51.018 52.037 0.083 0.000 0.867 125 A CB 0.063 19.107 19.000 0.073 0.000 1.137 125 A HN 0.413 nan 8.150 nan 0.000 0.527 133 G N -0.197 108.607 108.800 0.007 0.000 2.605 133 G HA2 0.656 4.620 3.960 0.007 0.000 0.296 133 G HA3 0.656 4.620 3.960 0.007 0.000 0.296 133 G C 0.543 175.445 174.900 0.003 0.000 1.304 133 G CA 0.144 45.247 45.100 0.005 0.000 0.941 133 G HN 1.895 nan 8.290 nan 0.000 0.475 134 G N -0.577 108.222 108.800 -0.000 0.000 2.520 134 G HA2 0.158 4.122 3.960 0.007 0.000 0.248 134 G HA3 0.158 4.122 3.960 0.007 0.000 0.248 134 G C -0.069 174.826 174.900 -0.008 0.000 1.161 134 G CA 0.402 45.500 45.100 -0.004 0.000 0.946 134 G HN 1.582 nan 8.290 nan 0.000 0.565 135 T N 0.539 115.086 114.554 -0.011 0.000 2.916 135 T HA 0.809 5.163 4.350 0.007 0.000 0.298 135 T C 0.220 174.906 174.700 -0.023 0.000 1.031 135 T CA 0.699 62.785 62.100 -0.022 0.000 0.993 135 T CB 1.635 70.487 68.868 -0.028 0.000 1.045 135 T HN 1.877 nan 8.240 nan 0.000 0.454 136 A N 1.753 124.551 122.820 -0.036 0.000 2.344 136 A HA 1.033 5.357 4.320 0.007 0.000 0.307 136 A C -0.856 176.688 177.584 -0.065 0.000 1.151 136 A CA -0.860 51.156 52.037 -0.035 0.000 0.842 136 A CB 1.231 20.218 19.000 -0.022 0.000 1.350 136 A HN 1.164 nan 8.150 nan 0.000 0.459 137 A N -0.135 122.651 122.820 -0.055 0.000 2.398 137 A HA 0.708 5.032 4.320 0.007 0.000 0.301 137 A C -0.775 176.773 177.584 -0.061 0.000 1.041 137 A CA -0.385 51.608 52.037 -0.074 0.000 0.711 137 A CB 0.648 19.632 19.000 -0.027 0.000 1.240 137 A HN 1.804 nan 8.150 nan 0.000 0.420 138 L N 0.026 121.182 121.223 -0.112 0.000 2.301 138 L HA 1.114 5.458 4.340 0.007 0.000 0.249 138 L C 0.282 177.147 176.870 -0.008 0.000 1.069 138 L CA -0.304 54.511 54.840 -0.042 0.000 0.865 138 L CB 1.392 43.419 42.059 -0.054 0.000 1.467 138 L HN 1.323 nan 8.230 nan 0.000 0.419 139 G N -1.713 107.192 108.800 0.176 0.000 2.435 139 G HA2 0.525 4.489 3.960 0.007 0.000 0.296 139 G HA3 0.525 4.489 3.960 0.007 0.000 0.296 139 G C -2.014 173.167 174.900 0.469 0.000 1.240 139 G CA -0.227 45.120 45.100 0.412 0.000 0.872 139 G HN 0.797 nan 8.290 nan 0.000 0.480 140 c N -0.919 117.911 118.600 0.383 0.000 2.898 140 c HA 0.813 5.388 4.570 0.007 0.000 0.304 140 c C -0.967 173.205 174.090 0.137 0.000 1.237 140 c CA -0.505 55.925 56.329 0.168 0.000 1.529 140 c CB 1.221 43.712 42.510 -0.032 0.000 2.021 140 c HN 0.839 nan 8.230 nan 0.000 0.474 141 L N 2.925 124.189 121.223 0.068 0.000 2.343 141 L HA 0.690 5.034 4.340 0.007 0.000 0.278 141 L C -0.829 175.977 176.870 -0.106 0.000 0.996 141 L CA 0.029 54.888 54.840 0.031 0.000 0.831 141 L CB 1.399 43.511 42.059 0.089 0.000 1.232 141 L HN 0.496 nan 8.230 nan 0.000 0.413 142 V N 5.642 125.521 119.914 -0.058 0.000 2.304 142 V HA 0.405 4.529 4.120 0.007 0.000 0.262 142 V C 0.231 176.332 176.094 0.012 0.000 1.061 142 V CA -0.482 61.754 62.300 -0.106 0.000 0.872 142 V CB 0.453 32.202 31.823 -0.124 0.000 1.077 142 V HN 0.656 nan 8.190 nan 0.000 0.480 143 K N 2.889 123.236 120.400 -0.087 0.000 2.221 143 K HA 0.411 4.735 4.320 0.007 0.000 0.258 143 K C -0.888 175.743 176.600 0.052 0.000 0.944 143 K CA -0.555 55.731 56.287 -0.001 0.000 0.823 143 K CB 1.230 33.684 32.500 -0.078 0.000 1.113 143 K HN 0.641 nan 8.250 nan 0.000 0.431 144 D N 2.052 122.503 120.400 0.085 0.000 3.026 144 D HA -0.201 4.443 4.640 0.007 0.000 0.248 144 D C -1.302 175.055 176.300 0.095 0.000 1.100 144 D CA 1.104 55.133 54.000 0.047 0.000 0.855 144 D CB -1.454 39.373 40.800 0.044 0.000 1.011 144 D HN 0.481 nan 8.370 nan 0.000 0.423 145 Y N -1.279 119.020 120.300 -0.001 0.000 2.570 145 Y HA 0.825 5.381 4.550 0.009 0.000 0.345 145 Y C -1.201 174.813 175.900 0.189 0.000 1.014 145 Y CA -1.835 56.235 58.100 -0.051 0.000 1.063 145 Y CB 1.647 39.895 38.460 -0.352 0.000 1.272 145 Y HN 0.005 nan 8.280 nan 0.000 0.477 146 F N 4.081 124.125 119.950 0.156 0.000 2.639 146 F HA 0.652 5.182 4.527 0.005 0.000 0.320 146 F C -3.063 172.944 175.800 0.346 0.000 1.128 146 F CA -1.791 56.345 58.000 0.227 0.000 1.037 146 F CB 2.394 41.431 39.000 0.062 0.000 1.288 146 F HN 0.467 nan 8.300 nan 0.000 0.463 147 P HA 0.322 nan 4.420 nan 0.000 0.325 147 P C -1.090 176.263 177.300 0.088 0.000 1.298 147 P CA -0.343 62.395 63.100 -0.604 0.000 0.771 147 P CB 1.301 32.463 31.700 -0.897 0.000 1.389 148 E N -0.140 120.009 120.200 -0.086 0.000 2.374 148 E HA 0.304 4.658 4.350 0.007 0.000 0.260 148 E C -1.964 174.618 176.600 -0.029 0.000 1.101 148 E CA -1.256 55.149 56.400 0.009 0.000 0.907 148 E CB -0.013 29.529 29.700 -0.264 0.000 1.014 148 E HN 0.370 nan 8.360 nan 0.000 0.427 149 P HA 0.290 nan 4.420 nan 0.000 0.292 149 P C -1.631 175.688 177.300 0.031 0.000 1.313 149 P CA -0.689 62.419 63.100 0.013 0.000 0.965 149 P CB 1.410 33.090 31.700 -0.035 0.000 1.303 150 V N 0.928 120.819 119.914 -0.038 0.000 2.483 150 V HA 0.519 4.643 4.120 0.007 0.000 0.297 150 V C -0.330 175.700 176.094 -0.106 0.000 1.027 150 V CA -0.313 61.906 62.300 -0.135 0.000 0.855 150 V CB 1.293 32.824 31.823 -0.486 0.000 0.995 150 V HN 0.834 nan 8.190 nan 0.000 0.424 151 T N 4.229 118.734 114.554 -0.081 0.000 2.922 151 T HA 0.777 5.131 4.350 0.007 0.000 0.285 151 T C -0.635 174.017 174.700 -0.080 0.000 1.005 151 T CA -0.562 61.502 62.100 -0.061 0.000 1.061 151 T CB 1.616 70.456 68.868 -0.046 0.000 1.007 151 T HN 0.606 nan 8.240 nan 0.000 0.502 152 V N 2.769 122.647 119.914 -0.060 0.000 2.686 152 V HA 0.700 4.824 4.120 0.007 0.000 0.306 152 V C -0.025 176.031 176.094 -0.063 0.000 1.065 152 V CA -0.799 61.443 62.300 -0.096 0.000 0.894 152 V CB 1.850 33.623 31.823 -0.085 0.000 1.004 152 V HN 1.312 nan 8.190 nan 0.000 0.424 153 S N 2.740 118.364 115.700 -0.128 0.000 2.634 153 S HA 0.833 5.307 4.470 0.007 0.000 0.296 153 S C -1.688 172.815 174.600 -0.163 0.000 1.104 153 S CA -0.752 57.422 58.200 -0.043 0.000 0.920 153 S CB 1.968 65.161 63.200 -0.012 0.000 1.111 153 S HN 0.533 nan 8.310 nan 0.000 0.493 154 W N 0.943 122.247 121.300 0.007 0.000 2.587 154 W HA 0.519 5.182 4.660 0.006 0.000 0.324 154 W C -0.080 176.464 176.519 0.042 0.000 1.040 154 W CA -0.285 57.076 57.345 0.026 0.000 1.222 154 W CB 0.974 30.445 29.460 0.018 0.000 1.381 154 W HN 0.825 nan 8.180 nan 0.000 0.483 155 N N 2.081 120.942 118.700 0.269 0.000 2.708 155 N HA -0.249 4.495 4.740 0.007 0.000 0.251 155 N C 0.203 175.774 175.510 0.102 0.000 1.017 155 N CA 1.791 54.946 53.050 0.174 0.000 0.742 155 N CB -1.565 37.047 38.487 0.210 0.000 0.943 155 N HN 0.550 nan 8.380 nan 0.000 0.539 156 S N -2.927 112.808 115.700 0.059 0.000 3.521 156 S HA -0.166 4.308 4.470 0.007 0.000 0.328 156 S C 1.171 175.800 174.600 0.048 0.000 1.165 156 S CA 1.760 59.980 58.200 0.032 0.000 0.941 156 S CB -1.699 61.514 63.200 0.021 0.000 0.951 156 S HN 1.641 nan 8.310 nan 0.000 0.539 157 G N -0.147 108.701 108.800 0.081 0.000 2.198 157 G HA2 -0.110 3.854 3.960 0.007 0.000 0.260 157 G HA3 -0.110 3.854 3.960 0.007 0.000 0.260 157 G C 0.706 175.650 174.900 0.073 0.000 1.025 157 G CA 0.722 45.873 45.100 0.085 0.000 0.769 157 G HN 1.778 nan 8.290 nan 0.000 0.507 158 A N -1.275 121.594 122.820 0.082 0.000 2.209 158 A HA 0.523 4.847 4.320 0.007 0.000 0.212 158 A C 1.073 178.704 177.584 0.080 0.000 1.158 158 A CA 1.448 53.527 52.037 0.070 0.000 0.742 158 A CB 0.183 19.222 19.000 0.066 0.000 0.790 158 A HN 1.332 nan 8.150 nan 0.000 0.472 159 L N 0.504 121.793 121.223 0.110 0.000 2.353 159 L HA 0.417 4.761 4.340 0.007 0.000 0.270 159 L C 0.995 177.899 176.870 0.057 0.000 1.003 159 L CA 0.598 55.489 54.840 0.084 0.000 0.862 159 L CB 1.156 43.291 42.059 0.127 0.000 1.221 159 L HN 0.285 nan 8.230 nan 0.000 0.430 160 T N -0.400 114.159 114.554 0.008 0.000 3.044 160 T HA 0.187 4.541 4.350 0.007 0.000 0.237 160 T C 0.882 175.533 174.700 -0.081 0.000 1.001 160 T CA 0.331 62.421 62.100 -0.016 0.000 1.160 160 T CB -0.159 68.704 68.868 -0.008 0.000 0.889 160 T HN 0.425 nan 8.240 nan 0.000 0.442 161 S N 0.689 116.339 115.700 -0.083 0.000 2.549 161 S HA 0.474 4.948 4.470 0.007 0.000 0.283 161 S C 1.460 175.951 174.600 -0.182 0.000 1.320 161 S CA 0.612 58.740 58.200 -0.119 0.000 1.058 161 S CB 0.207 63.357 63.200 -0.083 0.000 0.882 161 S HN 1.131 nan 8.310 nan 0.000 0.498 162 G N 2.343 111.001 108.800 -0.237 0.000 2.399 162 G HA2 -0.248 3.716 3.960 0.007 0.000 0.216 162 G HA3 -0.248 3.716 3.960 0.007 0.000 0.216 162 G C 0.078 174.711 174.900 -0.445 0.000 1.096 162 G CA -0.080 44.833 45.100 -0.313 0.000 0.650 162 G HN 0.802 nan 8.290 nan 0.000 0.512 163 V N 3.114 122.791 119.914 -0.396 0.000 2.555 163 V HA 0.537 4.661 4.120 0.007 0.000 0.286 163 V C 0.061 175.921 176.094 -0.389 0.000 1.044 163 V CA -0.168 61.914 62.300 -0.362 0.000 1.026 163 V CB 1.255 32.965 31.823 -0.189 0.000 0.981 163 V HN 0.431 nan 8.190 nan 0.000 0.480 164 H N 2.155 121.126 119.070 -0.166 0.000 2.800 164 H HA 0.384 4.945 4.556 0.008 0.000 0.322 164 H C -0.286 174.898 175.328 -0.241 0.000 0.979 164 H CA -0.494 55.394 56.048 -0.266 0.000 1.277 164 H CB 1.798 31.300 29.762 -0.433 0.000 1.484 164 H HN 0.575 nan 8.280 nan 0.000 0.512 165 T N 5.163 119.701 114.554 -0.027 0.000 2.743 165 T HA 0.262 4.616 4.350 0.007 0.000 0.292 165 T C 0.448 175.121 174.700 -0.044 0.000 0.972 165 T CA -0.457 61.664 62.100 0.036 0.000 0.967 165 T CB -0.038 68.887 68.868 0.094 0.000 0.926 165 T HN 0.164 nan 8.240 nan 0.000 0.459 166 F N 4.088 124.093 119.950 0.092 0.000 2.459 166 F HA 0.313 4.844 4.527 0.006 0.000 0.346 166 F C -1.542 174.288 175.800 0.050 0.000 1.128 166 F CA -2.056 55.978 58.000 0.056 0.000 1.268 166 F CB -0.004 39.028 39.000 0.054 0.000 1.161 166 F HN 0.350 nan 8.300 nan 0.000 0.583 167 P HA 0.120 nan 4.420 nan 0.000 0.266 167 P C -0.889 176.503 177.300 0.152 0.000 1.195 167 P CA -0.236 62.946 63.100 0.137 0.000 0.768 167 P CB 0.412 32.175 31.700 0.105 0.000 0.838 168 A N 3.001 125.887 122.820 0.110 0.000 2.483 168 A HA 0.349 4.673 4.320 0.007 0.000 0.238 168 A C -0.112 177.546 177.584 0.124 0.000 1.070 168 A CA 0.060 52.175 52.037 0.130 0.000 0.770 168 A CB 0.004 19.060 19.000 0.093 0.000 1.008 168 A HN 0.387 nan 8.150 nan 0.000 0.497 169 V N 2.635 122.652 119.914 0.171 0.000 2.604 169 V HA 0.361 4.485 4.120 0.007 0.000 0.305 169 V C -0.153 176.083 176.094 0.236 0.000 1.043 169 V CA -0.546 61.859 62.300 0.175 0.000 0.888 169 V CB 1.621 33.499 31.823 0.093 0.000 0.995 169 V HN 0.834 nan 8.190 nan 0.000 0.429 170 L N 4.491 125.847 121.223 0.221 0.000 2.313 170 L HA 0.392 4.736 4.340 0.007 0.000 0.282 170 L C 0.435 177.282 176.870 -0.038 0.000 1.092 170 L CA 0.342 55.176 54.840 -0.009 0.000 0.831 170 L CB 0.809 42.792 42.059 -0.126 0.000 1.159 170 L HN 0.721 nan 8.230 nan 0.000 0.442 171 Q N 2.110 121.864 119.800 -0.077 0.000 2.237 171 Q HA 0.141 4.485 4.340 0.007 0.000 0.219 171 Q C 1.090 177.050 176.000 -0.067 0.000 0.999 171 Q CA -0.120 55.652 55.803 -0.051 0.000 0.959 171 Q CB 1.049 29.760 28.738 -0.044 0.000 1.173 171 Q HN 0.744 nan 8.270 nan 0.000 0.527 172 S N 0.340 116.013 115.700 -0.046 0.000 2.420 172 S HA -0.174 4.300 4.470 0.007 0.000 0.237 172 S C 1.717 176.278 174.600 -0.066 0.000 1.023 172 S CA 1.848 60.019 58.200 -0.048 0.000 0.991 172 S CB -0.314 62.866 63.200 -0.032 0.000 0.792 172 S HN 0.696 nan 8.310 nan 0.000 0.488 173 S N -0.403 115.253 115.700 -0.073 0.000 2.561 173 S HA 0.301 4.775 4.470 0.007 0.000 0.225 173 S C 1.570 176.092 174.600 -0.130 0.000 0.977 173 S CA 0.943 59.092 58.200 -0.085 0.000 0.926 173 S CB -0.453 62.706 63.200 -0.068 0.000 0.769 173 S HN 1.264 nan 8.310 nan 0.000 0.533 174 G N 0.532 109.236 108.800 -0.160 0.000 2.157 174 G HA2 -0.204 3.760 3.960 0.007 0.000 0.248 174 G HA3 -0.204 3.760 3.960 0.007 0.000 0.248 174 G C -0.139 174.571 174.900 -0.316 0.000 0.979 174 G CA 0.262 45.222 45.100 -0.234 0.000 0.650 174 G HN 0.539 nan 8.290 nan 0.000 0.529 175 L N 0.067 121.138 121.223 -0.253 0.000 2.322 175 L HA 0.629 4.973 4.340 0.007 0.000 0.279 175 L C 0.587 177.270 176.870 -0.312 0.000 1.036 175 L CA -1.451 53.248 54.840 -0.236 0.000 0.807 175 L CB 0.863 42.849 42.059 -0.121 0.000 1.226 175 L HN 0.051 nan 8.230 nan 0.000 0.433 176 Y N 0.944 121.072 120.300 -0.285 0.000 2.300 176 Y HA 0.376 4.929 4.550 0.006 0.000 0.328 176 Y C 0.644 176.251 175.900 -0.488 0.000 1.270 176 Y CA -0.004 57.818 58.100 -0.464 0.000 1.352 176 Y CB 1.503 39.489 38.460 -0.791 0.000 1.286 176 Y HN 0.484 nan 8.280 nan 0.000 0.536 177 S N 2.355 118.060 115.700 0.009 0.000 2.533 177 S HA 0.757 5.231 4.470 0.007 0.000 0.271 177 S C -1.619 173.110 174.600 0.215 0.000 1.143 177 S CA -0.705 57.583 58.200 0.147 0.000 0.891 177 S CB 0.466 63.713 63.200 0.078 0.000 1.105 177 S HN 0.626 nan 8.310 nan 0.000 0.468 178 L N 1.737 123.117 121.223 0.261 0.000 2.251 178 L HA 1.069 5.413 4.340 0.007 0.000 0.244 178 L C -0.661 176.302 176.870 0.155 0.000 1.095 178 L CA -0.552 54.408 54.840 0.200 0.000 0.910 178 L CB 1.407 43.605 42.059 0.231 0.000 1.516 178 L HN 0.732 nan 8.230 nan 0.000 0.429 179 S N -0.624 115.199 115.700 0.205 0.000 2.537 179 S HA 0.764 5.238 4.470 0.007 0.000 0.270 179 S C -1.128 173.704 174.600 0.386 0.000 1.142 179 S CA -0.181 58.154 58.200 0.225 0.000 0.870 179 S CB 1.415 64.704 63.200 0.149 0.000 1.112 179 S HN 1.143 nan 8.310 nan 0.000 0.466 180 S N 1.802 117.708 115.700 0.343 0.000 2.552 180 S HA 0.738 5.212 4.470 0.007 0.000 0.314 180 S C -0.365 174.530 174.600 0.492 0.000 1.099 180 S CA -0.313 58.136 58.200 0.414 0.000 1.070 180 S CB 0.360 63.790 63.200 0.384 0.000 0.998 180 S HN 1.636 nan 8.310 nan 0.000 0.474 181 V N 2.693 122.805 119.914 0.331 0.000 3.103 181 V HA 1.019 5.143 4.120 0.007 0.000 0.318 181 V C -0.339 175.642 176.094 -0.188 0.000 1.114 181 V CA -0.730 61.650 62.300 0.134 0.000 1.020 181 V CB 1.472 33.416 31.823 0.202 0.000 1.085 181 V HN 0.782 nan 8.190 nan 0.000 0.446 182 V N 1.178 120.852 119.914 -0.399 0.000 3.077 182 V HA 0.761 4.885 4.120 0.007 0.000 0.299 182 V C -0.281 175.572 176.094 -0.402 0.000 1.276 182 V CA 0.483 62.479 62.300 -0.507 0.000 0.993 182 V CB 2.583 33.909 31.823 -0.827 0.000 1.076 182 V HN 1.511 nan 8.190 nan 0.000 0.434 183 T N 3.101 117.466 114.554 -0.314 0.000 2.867 183 T HA 0.841 5.195 4.350 0.007 0.000 0.282 183 T C -0.336 174.209 174.700 -0.258 0.000 1.000 183 T CA -0.148 61.812 62.100 -0.234 0.000 1.042 183 T CB 1.408 70.190 68.868 -0.144 0.000 0.973 183 T HN 1.796 nan 8.240 nan 0.000 0.465 184 V N -1.402 118.382 119.914 -0.217 0.000 3.114 184 V HA 0.798 4.922 4.120 0.007 0.000 0.308 184 V C -2.994 173.055 176.094 -0.076 0.000 1.168 184 V CA -3.076 59.122 62.300 -0.170 0.000 1.015 184 V CB 1.756 33.430 31.823 -0.248 0.000 1.050 184 V HN 0.812 nan 8.190 nan 0.000 0.433 185 P HA 0.104 nan 4.420 nan 0.000 0.264 185 P C 0.602 177.911 177.300 0.015 0.000 1.193 185 P CA 0.489 63.586 63.100 -0.005 0.000 0.763 185 P CB 1.386 33.092 31.700 0.009 0.000 0.810 186 S N 2.153 117.859 115.700 0.009 0.000 2.395 186 S HA -0.083 4.391 4.470 0.007 0.000 0.225 186 S C 1.789 176.406 174.600 0.029 0.000 1.027 186 S CA 1.273 59.484 58.200 0.018 0.000 0.965 186 S CB -0.473 62.731 63.200 0.008 0.000 0.812 186 S HN 0.570 nan 8.310 nan 0.000 0.482 187 S N 1.332 117.046 115.700 0.023 0.000 2.493 187 S HA -0.043 4.431 4.470 0.007 0.000 0.243 187 S C 1.658 176.278 174.600 0.033 0.000 0.991 187 S CA 1.034 59.248 58.200 0.023 0.000 0.957 187 S CB -0.272 62.937 63.200 0.015 0.000 0.756 187 S HN 0.501 nan 8.310 nan 0.000 0.521 188 S N 0.978 116.708 115.700 0.050 0.000 2.503 188 S HA 0.274 4.748 4.470 0.007 0.000 0.217 188 S C 0.596 175.267 174.600 0.118 0.000 0.999 188 S CA -0.196 58.049 58.200 0.075 0.000 0.914 188 S CB -0.245 63.026 63.200 0.120 0.000 0.782 188 S HN 0.400 nan 8.310 nan 0.000 0.520 189 L N 2.306 123.603 121.223 0.123 0.000 2.584 189 L HA 0.210 4.554 4.340 0.007 0.000 0.272 189 L C 1.560 178.467 176.870 0.063 0.000 1.195 189 L CA 0.793 55.703 54.840 0.115 0.000 0.920 189 L CB -0.089 42.018 42.059 0.080 0.000 1.173 189 L HN 0.525 nan 8.230 nan 0.000 0.489 190 G N 2.001 110.830 108.800 0.049 0.000 2.493 190 G HA2 -0.314 3.650 3.960 0.007 0.000 0.206 190 G HA3 -0.314 3.650 3.960 0.007 0.000 0.206 190 G C 0.867 175.765 174.900 -0.004 0.000 1.109 190 G CA 0.434 45.547 45.100 0.021 0.000 0.689 190 G HN 0.719 nan 8.290 nan 0.000 0.516 191 T N -0.898 113.649 114.554 -0.013 0.000 3.060 191 T HA 0.579 4.933 4.350 0.007 0.000 0.249 191 T C 0.876 175.526 174.700 -0.084 0.000 1.079 191 T CA 2.085 64.165 62.100 -0.033 0.000 1.013 191 T CB 0.215 69.072 68.868 -0.018 0.000 0.975 191 T HN 0.676 nan 8.240 nan 0.000 0.518 192 Q N 1.299 121.011 119.800 -0.147 0.000 2.292 192 Q HA 0.482 4.826 4.340 0.007 0.000 0.270 192 Q C -1.292 174.400 176.000 -0.513 0.000 1.024 192 Q CA -0.393 55.206 55.803 -0.340 0.000 0.768 192 Q CB 1.531 30.021 28.738 -0.413 0.000 1.250 192 Q HN 0.096 nan 8.270 nan 0.000 0.447 193 T N 4.450 118.767 114.554 -0.396 0.000 2.817 193 T HA 0.385 4.739 4.350 0.007 0.000 0.293 193 T C -1.074 173.427 174.700 -0.331 0.000 0.964 193 T CA 0.171 62.117 62.100 -0.256 0.000 1.085 193 T CB 0.085 68.891 68.868 -0.103 0.000 0.921 193 T HN 0.340 nan 8.240 nan 0.000 0.502 194 Y N 3.023 123.395 120.300 0.121 0.000 2.345 194 Y HA 0.553 5.107 4.550 0.007 0.000 0.331 194 Y C 0.120 176.181 175.900 0.268 0.000 0.959 194 Y CA -1.040 57.190 58.100 0.217 0.000 1.204 194 Y CB 0.616 39.202 38.460 0.210 0.000 1.135 194 Y HN 0.508 nan 8.280 nan 0.000 0.477 195 I N 3.385 124.180 120.570 0.376 0.000 2.648 195 I HA 0.544 4.718 4.170 0.007 0.000 0.304 195 I C -0.609 175.467 176.117 -0.069 0.000 1.009 195 I CA -0.910 60.480 61.300 0.149 0.000 1.114 195 I CB 1.487 39.526 38.000 0.063 0.000 1.293 195 I HN 0.692 nan 8.210 nan 0.000 0.449 196 c N 2.801 121.154 118.600 -0.411 0.000 2.379 196 c HA 0.567 5.141 4.570 0.007 0.000 0.323 196 c C -0.722 173.083 174.090 -0.475 0.000 1.262 196 c CA -0.896 54.914 56.329 -0.865 0.000 1.581 196 c CB 0.431 42.045 42.510 -1.493 0.000 2.221 196 c HN 0.668 nan 8.230 nan 0.000 0.497 197 N N 2.825 121.276 118.700 -0.415 0.000 2.546 197 N HA 0.355 5.099 4.740 0.007 0.000 0.238 197 N C -0.883 174.497 175.510 -0.217 0.000 0.984 197 N CA -0.184 52.725 53.050 -0.235 0.000 0.935 197 N CB 1.954 40.351 38.487 -0.150 0.000 1.122 197 N HN 0.617 nan 8.380 nan 0.000 0.510 198 V N 2.578 122.376 119.914 -0.193 0.000 2.439 198 V HA 0.267 4.391 4.120 0.007 0.000 0.282 198 V C 0.115 176.140 176.094 -0.116 0.000 1.039 198 V CA -0.578 61.621 62.300 -0.168 0.000 0.913 198 V CB 1.283 32.997 31.823 -0.183 0.000 0.983 198 V HN 0.591 nan 8.190 nan 0.000 0.460 199 N N 2.403 121.043 118.700 -0.100 0.000 2.410 199 N HA 0.295 5.039 4.740 0.007 0.000 0.287 199 N C -0.991 174.501 175.510 -0.030 0.000 1.044 199 N CA -0.505 52.509 53.050 -0.060 0.000 0.881 199 N CB 1.192 39.644 38.487 -0.059 0.000 1.405 199 N HN 0.782 nan 8.380 nan 0.000 0.490 200 H N 3.454 122.450 119.070 -0.125 0.000 2.541 200 H HA 0.242 4.802 4.556 0.006 0.000 0.246 200 H C 0.075 175.363 175.328 -0.067 0.000 1.341 200 H CA -0.250 55.723 56.048 -0.124 0.000 1.469 200 H CB 0.740 30.412 29.762 -0.149 0.000 1.472 200 H HN 0.549 nan 8.280 nan 0.000 0.503 201 K N 2.425 122.671 120.400 -0.257 0.000 2.147 201 K HA -0.057 4.267 4.320 0.007 0.000 0.205 201 K C -1.034 175.411 176.600 -0.259 0.000 1.049 201 K CA 1.215 57.380 56.287 -0.203 0.000 0.936 201 K CB -0.296 32.118 32.500 -0.143 0.000 0.722 201 K HN 0.458 nan 8.250 nan 0.000 0.446 202 P HA -0.175 nan 4.420 nan 0.000 0.215 202 P C 1.055 178.246 177.300 -0.182 0.000 1.153 202 P CA 1.574 64.484 63.100 -0.316 0.000 0.853 202 P CB 0.093 31.550 31.700 -0.405 0.000 0.788 203 S N -3.131 112.456 115.700 -0.188 0.000 2.535 203 S HA 0.074 4.549 4.470 0.007 0.000 0.214 203 S C 0.671 175.295 174.600 0.039 0.000 0.980 203 S CA -0.253 57.986 58.200 0.066 0.000 0.907 203 S CB -0.966 62.426 63.200 0.320 0.000 0.790 203 S HN -0.008 nan 8.310 nan 0.000 0.510 204 N N 1.734 120.418 118.700 -0.027 0.000 2.714 204 N HA -0.110 4.634 4.740 0.007 0.000 0.253 204 N C -1.176 174.346 175.510 0.020 0.000 1.024 204 N CA 1.212 54.254 53.050 -0.015 0.000 0.726 204 N CB -1.704 36.774 38.487 -0.015 0.000 0.908 204 N HN 0.504 nan 8.380 nan 0.000 0.542 205 T N 1.137 115.722 114.554 0.052 0.000 2.758 205 T HA 0.410 4.764 4.350 0.007 0.000 0.285 205 T C 0.465 175.172 174.700 0.011 0.000 0.981 205 T CA -0.353 61.774 62.100 0.045 0.000 0.965 205 T CB 2.139 71.052 68.868 0.076 0.000 0.927 205 T HN 0.121 nan 8.240 nan 0.000 0.448 206 K N 3.121 123.515 120.400 -0.009 0.000 2.545 206 K HA 0.636 4.961 4.320 0.007 0.000 0.252 206 K C -1.317 175.260 176.600 -0.037 0.000 0.948 206 K CA -0.535 55.735 56.287 -0.029 0.000 0.827 206 K CB 1.066 33.551 32.500 -0.026 0.000 1.128 206 K HN 0.382 nan 8.250 nan 0.000 0.429 207 V N 1.716 121.595 119.914 -0.058 0.000 2.960 207 V HA 0.539 4.663 4.120 0.007 0.000 0.315 207 V C -1.018 175.028 176.094 -0.079 0.000 1.087 207 V CA -0.968 61.295 62.300 -0.062 0.000 0.982 207 V CB 2.176 33.955 31.823 -0.073 0.000 1.039 207 V HN 0.697 nan 8.190 nan 0.000 0.437 208 D N 2.046 122.407 120.400 -0.065 0.000 2.476 208 D HA 0.350 4.994 4.640 0.007 0.000 0.251 208 D C -0.749 175.517 176.300 -0.056 0.000 1.291 208 D CA -0.337 53.618 54.000 -0.075 0.000 0.939 208 D CB 2.076 42.846 40.800 -0.050 0.000 1.221 208 D HN 0.560 nan 8.370 nan 0.000 0.567 209 K N 2.215 122.568 120.400 -0.078 0.000 2.394 209 K HA 0.289 4.613 4.320 0.007 0.000 0.260 209 K C -0.254 176.340 176.600 -0.009 0.000 0.967 209 K CA -0.708 55.559 56.287 -0.033 0.000 0.855 209 K CB 1.557 34.040 32.500 -0.029 0.000 1.101 209 K HN 0.140 nan 8.250 nan 0.000 0.433 210 K N 2.694 123.114 120.400 0.034 0.000 2.295 210 K HA 0.211 4.535 4.320 0.007 0.000 0.270 210 K C -1.018 175.656 176.600 0.123 0.000 1.011 210 K CA -0.488 55.849 56.287 0.082 0.000 0.953 210 K CB 0.925 33.466 32.500 0.067 0.000 0.956 210 K HN 0.311 nan 8.250 nan 0.000 0.477 211 V N 4.312 124.345 119.914 0.198 0.000 2.483 211 V HA 0.381 4.505 4.120 0.007 0.000 0.297 211 V C -0.749 175.470 176.094 0.209 0.000 1.027 211 V CA -0.587 61.846 62.300 0.221 0.000 0.855 211 V CB 1.151 33.167 31.823 0.322 0.000 0.995 211 V HN 1.032 nan 8.190 nan 0.000 0.424 212 E N 4.791 125.080 120.200 0.148 0.000 2.439 212 E HA 0.619 4.973 4.350 0.007 0.000 0.279 212 E C -3.265 173.390 176.600 0.092 0.000 1.077 212 E CA -2.073 54.400 56.400 0.121 0.000 0.849 212 E CB 2.018 31.771 29.700 0.089 0.000 1.408 212 E HN 0.396 nan 8.360 nan 0.000 0.457 213 P HA 0.299 nan 4.420 nan 0.000 0.297 213 P C -0.613 176.714 177.300 0.044 0.000 1.342 213 P CA -0.263 62.870 63.100 0.056 0.000 0.801 213 P CB 0.897 32.627 31.700 0.049 0.000 0.920 214 K N 0.000 120.424 120.400 0.040 0.000 2.780 214 K HA 0.000 4.324 4.320 0.007 0.000 0.191 214 K CA 0.000 56.306 56.287 0.031 0.000 0.838 214 K CB 0.000 32.517 32.500 0.029 0.000 1.064 214 K HN 0.000 nan 8.250 nan 0.000 0.543