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 1ckm_1_A DATA FIRST_RESID 11 DATA SEQUENCE NITTERAVLT LNGLQIKLHK VVGESRDDIV AKMKDLAMDD HKFPRLPGPN DATA SEQUENCE PVSIERKDFE KLKQNKYVVS EKTDGIRFMM FFTRVFGFKV CTIIDRAMTV DATA SEQUENCE YLLPFKNIPR VLFQGSIFDG ELCVDIVEKK FAFVLFDAVV VSGVTVSQMD DATA SEQUENCE LASRFFAMKR SLKEFKNVPE DPAILRYKEW IPLEHPTIIK DHLKKANAIY DATA SEQUENCE HTDGLIIMSV DEPVIYGRNF NLFKLKPGTH HTIDFIIMSE DGTIGIFDPN DATA SEQUENCE LRKNVPVGKL DGYYNKGSIV ECGFADGTWK YIQGRSDKNQ ANDRLTYEKT DATA SEQUENCE LLNIEENITI DELLDLF 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 11 N HA 0.000 nan 4.740 nan 0.000 0.220 11 N C 0.000 175.567 175.510 0.095 0.000 1.280 11 N CA 0.000 53.038 53.050 -0.020 0.000 0.885 11 N CB 0.000 38.453 38.487 -0.056 0.000 1.341 12 I N 1.182 121.835 120.570 0.138 0.000 2.337 12 I HA 0.203 4.372 4.170 -0.001 0.000 0.291 12 I C 0.604 176.747 176.117 0.043 0.000 1.046 12 I CA -0.089 61.300 61.300 0.149 0.000 1.324 12 I CB 0.756 38.813 38.000 0.096 0.000 1.409 12 I HN 0.508 nan 8.210 nan 0.000 0.494 13 T N 2.511 117.095 114.554 0.049 0.000 2.738 13 T HA 0.406 4.755 4.350 -0.001 0.000 0.293 13 T C 0.336 175.039 174.700 0.004 0.000 0.913 13 T CA -0.816 61.291 62.100 0.011 0.000 1.103 13 T CB -0.276 68.600 68.868 0.014 0.000 0.880 13 T HN 0.691 nan 8.240 nan 0.000 0.526 14 T N 0.288 114.836 114.554 -0.009 0.000 2.940 14 T HA 0.705 5.054 4.350 -0.001 0.000 0.288 14 T C -0.893 173.828 174.700 0.036 0.000 1.045 14 T CA -1.049 61.059 62.100 0.013 0.000 1.018 14 T CB 2.379 71.249 68.868 0.004 0.000 1.151 14 T HN 0.787 nan 8.240 nan 0.000 0.529 15 E N 0.548 120.787 120.200 0.065 0.000 2.321 15 E HA 0.398 4.747 4.350 -0.001 0.000 0.278 15 E C -0.701 175.952 176.600 0.088 0.000 0.902 15 E CA -1.054 55.383 56.400 0.062 0.000 0.758 15 E CB 1.770 31.483 29.700 0.023 0.000 1.213 15 E HN 0.834 nan 8.360 nan 0.000 0.426 16 R N 1.941 122.488 120.500 0.078 0.000 2.531 16 R HA 0.821 5.160 4.340 -0.001 0.000 0.273 16 R C -0.669 175.645 176.300 0.023 0.000 1.070 16 R CA -0.602 55.514 56.100 0.026 0.000 1.112 16 R CB 1.337 31.634 30.300 -0.004 0.000 1.049 16 R HN 0.390 nan 8.270 nan 0.000 0.508 17 A N 1.200 124.026 122.820 0.010 0.000 2.605 17 A HA 0.558 4.877 4.320 -0.001 0.000 0.294 17 A C -1.488 176.096 177.584 -0.001 0.000 1.062 17 A CA -0.806 51.268 52.037 0.062 0.000 0.682 17 A CB 2.100 21.232 19.000 0.219 0.000 1.278 17 A HN 0.421 nan 8.150 nan 0.000 0.410 18 V N 1.660 121.574 119.914 0.001 0.000 2.638 18 V HA 0.538 4.657 4.120 -0.001 0.000 0.306 18 V C -0.657 175.415 176.094 -0.035 0.000 1.052 18 V CA -0.338 61.935 62.300 -0.046 0.000 0.885 18 V CB 1.615 33.421 31.823 -0.027 0.000 0.999 18 V HN 0.766 nan 8.190 nan 0.000 0.424 19 L N 3.536 124.710 121.223 -0.082 0.000 2.329 19 L HA 0.689 5.028 4.340 -0.001 0.000 0.279 19 L C -0.093 176.799 176.870 0.038 0.000 1.014 19 L CA -0.327 54.493 54.840 -0.033 0.000 0.814 19 L CB 2.373 44.381 42.059 -0.085 0.000 1.257 19 L HN 0.613 nan 8.230 nan 0.000 0.424 20 T N 4.057 118.657 114.554 0.077 0.000 2.779 20 T HA 0.652 5.001 4.350 -0.001 0.000 0.280 20 T C -0.436 174.337 174.700 0.122 0.000 0.987 20 T CA -0.449 61.718 62.100 0.111 0.000 0.966 20 T CB 1.402 70.307 68.868 0.061 0.000 0.933 20 T HN 0.314 nan 8.240 nan 0.000 0.442 21 L N 3.365 124.679 121.223 0.152 0.000 2.505 21 L HA 0.422 4.761 4.340 -0.001 0.000 0.266 21 L C -0.205 176.617 176.870 -0.080 0.000 0.954 21 L CA -0.808 54.062 54.840 0.050 0.000 0.852 21 L CB 1.641 43.773 42.059 0.123 0.000 1.282 21 L HN 0.759 nan 8.230 nan 0.000 0.403 22 N N 3.126 121.741 118.700 -0.142 0.000 2.735 22 N HA -0.211 4.529 4.740 -0.001 0.000 0.248 22 N C 0.832 176.269 175.510 -0.121 0.000 1.083 22 N CA 1.083 53.998 53.050 -0.224 0.000 0.703 22 N CB -0.612 37.615 38.487 -0.433 0.000 1.005 22 N HN 1.142 nan 8.380 nan 0.000 0.550 23 G N -1.465 107.302 108.800 -0.055 0.000 2.175 23 G HA2 -0.295 3.664 3.960 -0.001 0.000 0.244 23 G HA3 -0.295 3.664 3.960 -0.001 0.000 0.244 23 G C -0.101 174.803 174.900 0.006 0.000 0.982 23 G CA 0.582 45.671 45.100 -0.019 0.000 0.641 23 G HN 0.347 nan 8.290 nan 0.000 0.527 24 L N 0.000 121.232 121.223 0.015 0.000 2.323 24 L HA 0.762 5.101 4.340 -0.001 0.000 0.265 24 L C 0.182 177.215 176.870 0.270 0.000 1.012 24 L CA -0.870 54.030 54.840 0.099 0.000 0.820 24 L CB 1.935 43.980 42.059 -0.023 0.000 1.334 24 L HN 0.196 nan 8.230 nan 0.000 0.427 25 Q N 2.457 122.444 119.800 0.312 0.000 2.394 25 Q HA 0.738 5.077 4.340 -0.001 0.000 0.273 25 Q C -1.443 174.575 176.000 0.030 0.000 1.089 25 Q CA -0.801 55.124 55.803 0.202 0.000 0.812 25 Q CB 3.207 31.989 28.738 0.072 0.000 1.353 25 Q HN 0.485 nan 8.270 nan 0.000 0.438 26 I N -1.185 119.235 120.570 -0.251 0.000 2.545 26 I HA 0.518 4.687 4.170 -0.001 0.000 0.292 26 I C -0.814 175.125 176.117 -0.297 0.000 1.040 26 I CA -1.088 59.917 61.300 -0.493 0.000 1.068 26 I CB 1.768 39.257 38.000 -0.852 0.000 1.251 26 I HN 0.231 nan 8.210 nan 0.000 0.424 27 K N 6.434 126.683 120.400 -0.252 0.000 2.185 27 K HA 0.805 5.124 4.320 -0.001 0.000 0.269 27 K C -1.184 175.255 176.600 -0.268 0.000 0.987 27 K CA -0.497 55.664 56.287 -0.210 0.000 0.865 27 K CB 1.930 34.329 32.500 -0.168 0.000 1.090 27 K HN 0.514 nan 8.250 nan 0.000 0.450 28 L N 2.001 123.072 121.223 -0.253 0.000 2.424 28 L HA 0.368 4.707 4.340 -0.001 0.000 0.258 28 L C -0.851 175.877 176.870 -0.238 0.000 0.995 28 L CA -1.112 53.583 54.840 -0.241 0.000 0.821 28 L CB 2.082 44.051 42.059 -0.149 0.000 1.383 28 L HN 0.628 nan 8.230 nan 0.000 0.410 29 H N 1.032 120.126 119.070 0.040 0.000 2.782 29 H HA 0.192 4.747 4.556 -0.002 0.000 0.285 29 H C -0.360 175.001 175.328 0.055 0.000 1.093 29 H CA -0.288 55.780 56.048 0.034 0.000 1.410 29 H CB 0.892 30.648 29.762 -0.009 0.000 1.439 29 H HN 0.264 nan 8.280 nan 0.000 0.469 30 K N 3.175 123.634 120.400 0.098 0.000 2.322 30 K HA 0.209 4.528 4.320 -0.001 0.000 0.283 30 K C -0.717 175.840 176.600 -0.072 0.000 1.042 30 K CA -0.477 55.737 56.287 -0.122 0.000 0.958 30 K CB 0.597 32.993 32.500 -0.174 0.000 0.984 30 K HN 0.326 nan 8.250 nan 0.000 0.473 31 V N 5.023 124.863 119.914 -0.124 0.000 2.546 31 V HA 0.253 4.372 4.120 -0.001 0.000 0.284 31 V C -0.022 176.032 176.094 -0.067 0.000 1.050 31 V CA -0.600 61.663 62.300 -0.061 0.000 0.981 31 V CB 1.348 33.137 31.823 -0.056 0.000 0.990 31 V HN 0.583 nan 8.190 nan 0.000 0.474 32 V N 3.520 123.417 119.914 -0.029 0.000 3.074 32 V HA 0.933 5.052 4.120 -0.001 0.000 0.314 32 V C 0.795 176.885 176.094 -0.006 0.000 1.117 32 V CA 0.593 62.877 62.300 -0.026 0.000 1.014 32 V CB 1.760 33.571 31.823 -0.020 0.000 1.057 32 V HN 1.250 nan 8.190 nan 0.000 0.438 33 G N 2.310 111.104 108.800 -0.009 0.000 2.574 33 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.282 33 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.282 33 G C 0.729 175.637 174.900 0.013 0.000 1.257 33 G CA 0.890 45.991 45.100 0.002 0.000 0.956 33 G HN 0.770 nan 8.290 nan 0.000 0.560 34 E N -0.132 120.086 120.200 0.030 0.000 2.147 34 E HA -0.155 4.194 4.350 -0.001 0.000 0.199 34 E C 2.949 179.595 176.600 0.077 0.000 1.005 34 E CA 1.589 58.021 56.400 0.053 0.000 0.810 34 E CB -0.268 29.475 29.700 0.072 0.000 0.736 34 E HN 0.378 nan 8.360 nan 0.000 0.460 35 S N 0.308 116.068 115.700 0.100 0.000 2.365 35 S HA -0.239 4.230 4.470 -0.001 0.000 0.225 35 S C 1.847 176.457 174.600 0.016 0.000 1.039 35 S CA 1.237 59.491 58.200 0.089 0.000 1.033 35 S CB -0.240 63.027 63.200 0.110 0.000 0.887 35 S HN 0.259 nan 8.310 nan 0.000 0.447 36 R N 1.044 121.545 120.500 0.003 0.000 2.070 36 R HA -0.146 4.193 4.340 -0.001 0.000 0.233 36 R C 1.536 177.829 176.300 -0.013 0.000 1.137 36 R CA 1.953 58.041 56.100 -0.019 0.000 0.945 36 R CB -0.512 29.767 30.300 -0.035 0.000 0.845 36 R HN 0.264 nan 8.270 nan 0.000 0.430 37 D N 0.591 120.986 120.400 -0.008 0.000 2.158 37 D HA -0.167 4.472 4.640 -0.001 0.000 0.197 37 D C 1.399 177.696 176.300 -0.005 0.000 0.995 37 D CA 1.503 55.497 54.000 -0.010 0.000 0.846 37 D CB -0.326 40.472 40.800 -0.002 0.000 0.941 37 D HN 0.338 nan 8.370 nan 0.000 0.456 38 D N -0.353 120.046 120.400 -0.002 0.000 2.162 38 D HA 0.022 4.661 4.640 -0.001 0.000 0.203 38 D C 2.256 178.553 176.300 -0.006 0.000 0.967 38 D CA 0.144 54.133 54.000 -0.017 0.000 0.840 38 D CB -0.188 40.584 40.800 -0.047 0.000 0.972 38 D HN 0.235 nan 8.370 nan 0.000 0.482 39 I N 0.449 121.021 120.570 0.004 0.000 2.208 39 I HA -0.236 3.933 4.170 -0.001 0.000 0.245 39 I C 2.254 178.467 176.117 0.160 0.000 1.097 39 I CA 0.703 62.064 61.300 0.102 0.000 1.363 39 I CB -0.093 37.941 38.000 0.056 0.000 1.051 39 I HN -0.095 nan 8.210 nan 0.000 0.413 40 V N 0.894 120.836 119.914 0.047 0.000 2.343 40 V HA -0.282 3.837 4.120 -0.001 0.000 0.247 40 V C 2.663 178.734 176.094 -0.039 0.000 1.051 40 V CA 2.012 64.304 62.300 -0.014 0.000 1.036 40 V CB -0.943 30.860 31.823 -0.035 0.000 0.654 40 V HN 0.500 nan 8.190 nan 0.000 0.451 41 A N -0.571 122.239 122.820 -0.016 0.000 1.930 41 A HA -0.193 4.126 4.320 -0.001 0.000 0.217 41 A C 2.292 179.871 177.584 -0.009 0.000 1.175 41 A CA 1.650 53.675 52.037 -0.021 0.000 0.627 41 A CB -0.387 18.607 19.000 -0.010 0.000 0.815 41 A HN 0.516 nan 8.150 nan 0.000 0.443 42 K N -1.104 119.322 120.400 0.043 0.000 2.032 42 K HA -0.153 4.166 4.320 -0.001 0.000 0.209 42 K C 2.145 178.742 176.600 -0.004 0.000 1.048 42 K CA 1.747 58.098 56.287 0.106 0.000 0.927 42 K CB -0.291 32.378 32.500 0.281 0.000 0.712 42 K HN 0.577 nan 8.250 nan 0.000 0.441 43 M N 1.275 120.725 119.600 -0.251 0.000 2.159 43 M HA -0.209 4.270 4.480 -0.001 0.000 0.263 43 M C 2.248 178.333 176.300 -0.357 0.000 1.063 43 M CA 1.561 56.419 55.300 -0.737 0.000 1.110 43 M CB 0.004 32.044 32.600 -0.933 0.000 1.374 43 M HN -0.017 nan 8.290 nan 0.000 0.411 44 K N 0.033 120.311 120.400 -0.202 0.000 2.057 44 K HA -0.213 4.106 4.320 -0.001 0.000 0.207 44 K C 1.187 177.748 176.600 -0.066 0.000 1.049 44 K CA 2.114 58.328 56.287 -0.121 0.000 0.931 44 K CB -0.086 32.370 32.500 -0.072 0.000 0.714 44 K HN 0.353 nan 8.250 nan 0.000 0.440 45 D N 1.015 121.388 120.400 -0.046 0.000 2.084 45 D HA -0.171 4.468 4.640 -0.001 0.000 0.196 45 D C 1.926 178.223 176.300 -0.006 0.000 0.985 45 D CA 0.781 54.776 54.000 -0.009 0.000 0.826 45 D CB -0.303 40.501 40.800 0.007 0.000 0.978 45 D HN 0.161 nan 8.370 nan 0.000 0.456 46 L N 0.419 121.627 121.223 -0.025 0.000 2.127 46 L HA -0.135 4.204 4.340 -0.001 0.000 0.211 46 L C 1.961 178.828 176.870 -0.005 0.000 1.089 46 L CA 1.162 55.999 54.840 -0.006 0.000 0.757 46 L CB -0.257 41.793 42.059 -0.015 0.000 0.899 46 L HN 0.002 nan 8.230 nan 0.000 0.434 47 A N -1.394 121.399 122.820 -0.046 0.000 2.218 47 A HA 0.025 4.344 4.320 -0.001 0.000 0.209 47 A C 1.371 179.041 177.584 0.144 0.000 1.168 47 A CA -0.062 51.989 52.037 0.025 0.000 0.804 47 A CB -0.192 18.721 19.000 -0.145 0.000 0.834 47 A HN 0.494 nan 8.150 nan 0.000 0.482 48 M N 0.210 119.861 119.600 0.085 0.000 2.206 48 M HA -0.187 4.292 4.480 -0.001 0.000 0.197 48 M C -0.642 175.754 176.300 0.160 0.000 0.375 48 M CA 0.755 56.114 55.300 0.099 0.000 0.410 48 M CB -1.439 31.209 32.600 0.080 0.000 1.204 48 M HN 0.454 nan 8.290 nan 0.000 0.932 49 D N 0.660 121.159 120.400 0.166 0.000 2.396 49 D HA 0.174 4.813 4.640 -0.001 0.000 0.225 49 D C 0.096 176.486 176.300 0.150 0.000 1.121 49 D CA -0.098 54.038 54.000 0.226 0.000 0.853 49 D CB 0.652 41.542 40.800 0.151 0.000 1.043 49 D HN 0.159 nan 8.370 nan 0.000 0.500 50 D N 2.413 122.901 120.400 0.147 0.000 2.538 50 D HA -0.038 4.601 4.640 -0.001 0.000 0.234 50 D C -0.125 176.277 176.300 0.170 0.000 1.191 50 D CA -0.278 53.796 54.000 0.122 0.000 0.828 50 D CB -0.161 40.688 40.800 0.081 0.000 0.981 50 D HN 0.500 nan 8.370 nan 0.000 0.490 51 H N 1.272 120.398 119.070 0.094 0.000 2.848 51 H HA 0.035 4.590 4.556 -0.002 0.000 0.341 51 H C 0.923 176.309 175.328 0.098 0.000 1.060 51 H CA 0.177 56.289 56.048 0.106 0.000 1.444 51 H CB 0.816 30.660 29.762 0.137 0.000 1.446 51 H HN -0.327 nan 8.280 nan 0.000 0.583 52 K N 5.209 125.517 120.400 -0.154 0.000 2.706 52 K HA 0.047 4.366 4.320 -0.001 0.000 0.217 52 K C -0.792 175.742 176.600 -0.110 0.000 1.019 52 K CA 0.216 56.433 56.287 -0.116 0.000 1.181 52 K CB -0.750 31.704 32.500 -0.077 0.000 0.940 52 K HN 0.374 nan 8.250 nan 0.000 0.491 53 F N 0.321 120.078 119.950 -0.322 0.000 2.628 53 F HA 0.296 4.822 4.527 -0.001 0.000 0.309 53 F C -2.667 173.142 175.800 0.015 0.000 1.108 53 F CA -2.491 55.416 58.000 -0.154 0.000 0.971 53 F CB 1.952 40.842 39.000 -0.184 0.000 1.279 53 F HN -0.168 nan 8.300 nan 0.000 0.441 54 P HA 0.356 nan 4.420 nan 0.000 0.271 54 P C -1.620 175.674 177.300 -0.010 0.000 1.226 54 P CA 0.084 63.036 63.100 -0.246 0.000 0.765 54 P CB 0.503 31.970 31.700 -0.388 0.000 0.835 55 R N 1.944 122.478 120.500 0.058 0.000 2.692 55 R HA 0.510 4.849 4.340 -0.001 0.000 0.269 55 R C -1.157 175.125 176.300 -0.030 0.000 1.030 55 R CA -1.070 55.082 56.100 0.086 0.000 0.882 55 R CB 0.706 31.110 30.300 0.174 0.000 1.250 55 R HN 0.110 nan 8.270 nan 0.000 0.465 56 L N 2.034 123.236 121.223 -0.035 0.000 2.456 56 L HA 0.275 4.614 4.340 -0.001 0.000 0.272 56 L C -1.573 175.163 176.870 -0.224 0.000 1.189 56 L CA -1.805 52.977 54.840 -0.097 0.000 0.846 56 L CB 0.442 42.490 42.059 -0.018 0.000 1.111 56 L HN 0.525 nan 8.230 nan 0.000 0.475 57 P HA 0.142 nan 4.420 nan 0.000 0.230 57 P C -0.180 176.951 177.300 -0.282 0.000 1.791 57 P CA 0.159 62.726 63.100 -0.889 0.000 1.020 57 P CB 0.190 31.341 31.700 -0.915 0.000 1.977 58 G N 2.095 110.878 108.800 -0.029 0.000 2.673 58 G HA2 0.529 4.488 3.960 -0.001 0.000 0.292 58 G HA3 0.529 4.488 3.960 -0.001 0.000 0.292 58 G C -3.520 171.468 174.900 0.147 0.000 1.450 58 G CA -1.235 43.950 45.100 0.143 0.000 0.837 58 G HN -0.075 nan 8.290 nan 0.000 0.505 59 P HA 0.305 nan 4.420 nan 0.000 0.290 59 P C -0.968 176.357 177.300 0.042 0.000 1.275 59 P CA -0.625 62.517 63.100 0.069 0.000 0.841 59 P CB 1.915 33.641 31.700 0.043 0.000 1.042 60 N N 3.259 121.946 118.700 -0.020 0.000 2.424 60 N HA 0.321 5.060 4.740 -0.001 0.000 0.271 60 N C -2.214 173.228 175.510 -0.113 0.000 0.985 60 N CA -1.693 51.331 53.050 -0.043 0.000 0.921 60 N CB 0.992 39.447 38.487 -0.053 0.000 1.149 60 N HN 0.354 nan 8.380 nan 0.000 0.492 61 P HA 0.024 nan 4.420 nan 0.000 0.271 61 P C -0.609 176.602 177.300 -0.149 0.000 1.233 61 P CA -0.166 62.858 63.100 -0.125 0.000 0.789 61 P CB 1.101 32.767 31.700 -0.057 0.000 0.951 62 V N 0.988 120.806 119.914 -0.159 0.000 2.815 62 V HA 0.219 4.339 4.120 -0.001 0.000 0.314 62 V C 0.201 176.338 176.094 0.072 0.000 1.064 62 V CA -0.548 61.693 62.300 -0.098 0.000 0.952 62 V CB 2.051 33.741 31.823 -0.222 0.000 1.020 62 V HN 0.569 nan 8.190 nan 0.000 0.439 63 S N 4.386 120.147 115.700 0.101 0.000 2.562 63 S HA 0.332 4.801 4.470 -0.001 0.000 0.281 63 S C -0.000 174.737 174.600 0.229 0.000 1.333 63 S CA -0.112 58.173 58.200 0.141 0.000 1.052 63 S CB 0.490 63.735 63.200 0.075 0.000 0.884 63 S HN 0.628 nan 8.310 nan 0.000 0.506 64 I N 2.226 122.932 120.570 0.227 0.000 2.648 64 I HA 0.096 4.265 4.170 -0.001 0.000 0.284 64 I C 0.302 176.444 176.117 0.041 0.000 1.153 64 I CA 0.336 61.720 61.300 0.141 0.000 1.426 64 I CB 0.361 38.404 38.000 0.072 0.000 1.381 64 I HN 0.650 nan 8.210 nan 0.000 0.571 65 E N 5.684 125.851 120.200 -0.055 0.000 2.299 65 E HA 0.357 4.706 4.350 -0.001 0.000 0.265 65 E C 0.231 176.581 176.600 -0.417 0.000 0.911 65 E CA -0.807 55.502 56.400 -0.151 0.000 0.789 65 E CB 1.796 31.448 29.700 -0.080 0.000 1.246 65 E HN 0.539 nan 8.360 nan 0.000 0.427 66 R N 1.148 121.298 120.500 -0.583 0.000 2.152 66 R HA -0.155 4.184 4.340 -0.001 0.000 0.232 66 R C 2.020 177.876 176.300 -0.739 0.000 1.117 66 R CA 1.452 56.900 56.100 -1.087 0.000 0.981 66 R CB -0.170 29.709 30.300 -0.701 0.000 0.870 66 R HN 0.429 nan 8.270 nan 0.000 0.451 67 K N 0.401 120.580 120.400 -0.368 0.000 2.360 67 K HA -0.130 4.189 4.320 -0.001 0.000 0.201 67 K C 0.429 176.942 176.600 -0.145 0.000 1.046 67 K CA 1.676 57.842 56.287 -0.201 0.000 0.945 67 K CB 0.147 32.580 32.500 -0.113 0.000 0.750 67 K HN 0.033 nan 8.250 nan 0.000 0.464 68 D N 0.119 120.404 120.400 -0.193 0.000 2.349 68 D HA -0.000 4.639 4.640 -0.001 0.000 0.215 68 D C 1.295 177.603 176.300 0.013 0.000 1.016 68 D CA 0.258 54.177 54.000 -0.134 0.000 0.870 68 D CB -0.014 40.544 40.800 -0.403 0.000 0.917 68 D HN 0.140 nan 8.370 nan 0.000 0.524 69 F N 1.668 121.527 119.950 -0.151 0.000 2.171 69 F HA -0.055 4.471 4.527 -0.002 0.000 0.300 69 F C 2.304 178.070 175.800 -0.057 0.000 1.090 69 F CA 0.376 58.306 58.000 -0.116 0.000 1.293 69 F CB -0.842 38.097 39.000 -0.101 0.000 1.013 69 F HN 0.046 nan 8.300 nan 0.000 0.486 70 E N 0.374 120.666 120.200 0.153 0.000 2.021 70 E HA -0.282 4.067 4.350 -0.001 0.000 0.200 70 E C 2.305 178.977 176.600 0.119 0.000 1.015 70 E CA 1.752 58.213 56.400 0.103 0.000 0.824 70 E CB -0.174 29.568 29.700 0.070 0.000 0.762 70 E HN 0.217 nan 8.360 nan 0.000 0.454 71 K N 0.419 120.892 120.400 0.121 0.000 2.074 71 K HA -0.187 4.132 4.320 -0.001 0.000 0.209 71 K C 2.169 178.917 176.600 0.248 0.000 1.048 71 K CA 1.220 57.617 56.287 0.184 0.000 0.926 71 K CB -0.172 32.452 32.500 0.207 0.000 0.713 71 K HN 0.120 nan 8.250 nan 0.000 0.444 72 L N 0.364 121.646 121.223 0.097 0.000 2.187 72 L HA -0.215 4.124 4.340 -0.001 0.000 0.213 72 L C 2.083 179.122 176.870 0.282 0.000 1.100 72 L CA 1.386 56.239 54.840 0.022 0.000 0.765 72 L CB -0.168 41.834 42.059 -0.095 0.000 0.904 72 L HN 0.159 nan 8.230 nan 0.000 0.437 73 K N -1.046 119.515 120.400 0.268 0.000 2.352 73 K HA 0.001 4.320 4.320 -0.001 0.000 0.194 73 K C 1.966 178.691 176.600 0.208 0.000 1.038 73 K CA 0.231 56.688 56.287 0.285 0.000 1.023 73 K CB 0.315 32.906 32.500 0.151 0.000 0.840 73 K HN 0.364 nan 8.250 nan 0.000 0.519 74 Q N 0.223 120.134 119.800 0.186 0.000 2.134 74 Q HA 0.047 4.386 4.340 -0.001 0.000 0.195 74 Q C 0.463 176.541 176.000 0.129 0.000 0.958 74 Q CA 0.614 56.498 55.803 0.135 0.000 0.840 74 Q CB 0.177 28.984 28.738 0.114 0.000 0.918 74 Q HN 0.236 nan 8.270 nan 0.000 0.467 75 N N 1.146 119.958 118.700 0.186 0.000 2.447 75 N HA 0.224 4.963 4.740 -0.001 0.000 0.271 75 N C -0.659 174.834 175.510 -0.029 0.000 1.226 75 N CA -0.267 52.809 53.050 0.043 0.000 0.980 75 N CB 0.885 39.355 38.487 -0.028 0.000 1.206 75 N HN -0.026 nan 8.380 nan 0.000 0.558 76 K N 0.880 121.140 120.400 -0.233 0.000 2.156 76 K HA 0.393 4.712 4.320 -0.001 0.000 0.271 76 K C -1.262 175.057 176.600 -0.469 0.000 0.995 76 K CA -0.216 55.942 56.287 -0.215 0.000 0.890 76 K CB 0.809 33.212 32.500 -0.162 0.000 1.073 76 K HN 0.462 nan 8.250 nan 0.000 0.454 77 Y N -0.230 120.011 120.300 -0.098 0.000 2.562 77 Y HA 0.310 4.859 4.550 -0.002 0.000 0.345 77 Y C -0.225 175.593 175.900 -0.136 0.000 1.045 77 Y CA -1.183 56.854 58.100 -0.105 0.000 1.028 77 Y CB 1.697 40.121 38.460 -0.060 0.000 1.297 77 Y HN 0.265 nan 8.280 nan 0.000 0.463 78 V N -0.061 119.877 119.914 0.040 0.000 2.994 78 V HA 0.898 5.017 4.120 -0.001 0.000 0.318 78 V C -1.003 175.228 176.094 0.228 0.000 1.085 78 V CA -0.982 61.353 62.300 0.057 0.000 0.998 78 V CB 1.698 33.518 31.823 -0.005 0.000 1.063 78 V HN 0.582 nan 8.190 nan 0.000 0.447 79 V N 0.727 120.813 119.914 0.287 0.000 2.876 79 V HA 0.894 5.013 4.120 -0.001 0.000 0.312 79 V C -0.388 175.830 176.094 0.207 0.000 1.085 79 V CA 0.295 62.758 62.300 0.272 0.000 0.945 79 V CB 2.256 34.138 31.823 0.098 0.000 1.017 79 V HN 1.317 nan 8.190 nan 0.000 0.428 80 S N 2.190 117.918 115.700 0.047 0.000 2.625 80 S HA 0.478 4.947 4.470 -0.001 0.000 0.271 80 S C -1.392 173.133 174.600 -0.126 0.000 1.161 80 S CA -0.646 57.448 58.200 -0.177 0.000 0.820 80 S CB 1.696 64.387 63.200 -0.849 0.000 1.137 80 S HN 1.044 nan 8.310 nan 0.000 0.470 81 E N 1.554 121.675 120.200 -0.131 0.000 2.398 81 E HA 0.101 4.450 4.350 -0.001 0.000 0.263 81 E C -0.639 175.868 176.600 -0.155 0.000 1.046 81 E CA -0.178 56.150 56.400 -0.121 0.000 0.908 81 E CB 0.363 29.984 29.700 -0.131 0.000 0.963 81 E HN 0.450 nan 8.360 nan 0.000 0.431 82 K N 2.771 123.113 120.400 -0.097 0.000 2.231 82 K HA 0.122 4.441 4.320 -0.001 0.000 0.275 82 K C -0.801 175.757 176.600 -0.071 0.000 1.105 82 K CA -0.276 55.951 56.287 -0.100 0.000 0.931 82 K CB 0.176 32.651 32.500 -0.042 0.000 1.296 82 K HN 0.442 nan 8.250 nan 0.000 0.446 83 T N 2.956 117.447 114.554 -0.105 0.000 2.902 83 T HA -0.054 4.295 4.350 -0.001 0.000 0.301 83 T C -0.154 174.554 174.700 0.013 0.000 1.012 83 T CA 0.024 62.086 62.100 -0.063 0.000 1.151 83 T CB 0.477 69.271 68.868 -0.124 0.000 0.946 83 T HN 0.441 nan 8.240 nan 0.000 0.542 84 D N 1.643 122.080 120.400 0.062 0.000 2.412 84 D HA 0.590 5.229 4.640 -0.001 0.000 0.224 84 D C 0.393 176.724 176.300 0.051 0.000 1.093 84 D CA 0.203 54.240 54.000 0.063 0.000 0.850 84 D CB 0.499 41.351 40.800 0.087 0.000 1.046 84 D HN 0.747 nan 8.370 nan 0.000 0.507 85 G N 2.075 110.895 108.800 0.033 0.000 2.562 85 G HA2 0.356 4.315 3.960 -0.001 0.000 0.190 85 G HA3 0.356 4.315 3.960 -0.001 0.000 0.190 85 G C -1.239 173.670 174.900 0.015 0.000 1.196 85 G CA -0.576 44.547 45.100 0.037 0.000 0.986 85 G HN 0.369 nan 8.290 nan 0.000 0.512 86 I N 0.534 121.111 120.570 0.011 0.000 2.509 86 I HA 0.538 4.707 4.170 -0.001 0.000 0.293 86 I C 0.036 176.026 176.117 -0.213 0.000 1.020 86 I CA -0.888 60.322 61.300 -0.150 0.000 1.088 86 I CB 2.212 40.054 38.000 -0.262 0.000 1.267 86 I HN 0.411 nan 8.210 nan 0.000 0.430 87 R N 4.895 125.251 120.500 -0.240 0.000 2.401 87 R HA 0.449 4.789 4.340 -0.001 0.000 0.299 87 R C -1.930 174.206 176.300 -0.273 0.000 1.064 87 R CA 0.495 56.517 56.100 -0.131 0.000 1.000 87 R CB 0.059 30.344 30.300 -0.025 0.000 0.973 87 R HN 0.367 nan 8.270 nan 0.000 0.438 88 F N 3.858 123.850 119.950 0.070 0.000 2.569 88 F HA 0.379 4.905 4.527 -0.001 0.000 0.312 88 F C -0.368 175.544 175.800 0.186 0.000 1.109 88 F CA -1.041 57.068 58.000 0.181 0.000 0.919 88 F CB 1.795 41.010 39.000 0.358 0.000 1.211 88 F HN 0.374 nan 8.300 nan 0.000 0.446 89 M N 4.696 124.496 119.600 0.333 0.000 2.162 89 M HA 0.398 4.877 4.480 -0.001 0.000 0.356 89 M C -0.657 175.748 176.300 0.175 0.000 1.303 89 M CA -0.034 55.391 55.300 0.208 0.000 1.116 89 M CB 0.713 33.366 32.600 0.088 0.000 1.632 89 M HN 0.610 nan 8.290 nan 0.000 0.469 90 M N 5.100 124.768 119.600 0.112 0.000 2.238 90 M HA 0.456 4.935 4.480 -0.001 0.000 0.350 90 M C -1.952 174.270 176.300 -0.130 0.000 1.138 90 M CA -0.440 54.783 55.300 -0.129 0.000 1.040 90 M CB 0.794 33.213 32.600 -0.303 0.000 1.639 90 M HN 0.671 nan 8.290 nan 0.000 0.451 91 F N 6.096 125.770 119.950 -0.459 0.000 2.536 91 F HA 0.560 5.086 4.527 -0.001 0.000 0.322 91 F C -2.225 173.248 175.800 -0.545 0.000 1.144 91 F CA -1.540 56.239 58.000 -0.368 0.000 0.924 91 F CB 0.958 39.837 39.000 -0.202 0.000 1.181 91 F HN 0.439 nan 8.300 nan 0.000 0.438 92 F N 4.389 124.114 119.950 -0.374 0.000 2.410 92 F HA 0.651 5.177 4.527 -0.002 0.000 0.349 92 F C 0.647 176.107 175.800 -0.567 0.000 1.117 92 F CA -0.230 57.448 58.000 -0.536 0.000 1.104 92 F CB 1.776 40.275 39.000 -0.835 0.000 1.122 92 F HN 0.571 nan 8.300 nan 0.000 0.483 93 T N 2.536 116.920 114.554 -0.283 0.000 2.648 93 T HA 0.552 4.902 4.350 -0.001 0.000 0.304 93 T C -1.405 173.261 174.700 -0.057 0.000 1.312 93 T CA -0.848 61.067 62.100 -0.308 0.000 1.023 93 T CB 1.280 69.614 68.868 -0.890 0.000 1.612 93 T HN 0.582 nan 8.240 nan 0.000 0.487 94 R N 1.058 121.482 120.500 -0.127 0.000 2.513 94 R HA 0.665 5.004 4.340 -0.001 0.000 0.301 94 R C -1.274 174.895 176.300 -0.219 0.000 0.968 94 R CA -0.758 55.250 56.100 -0.154 0.000 0.872 94 R CB 1.883 32.095 30.300 -0.146 0.000 1.177 94 R HN 0.506 nan 8.270 nan 0.000 0.444 95 V N 0.368 120.136 119.914 -0.243 0.000 2.577 95 V HA 0.540 4.659 4.120 -0.001 0.000 0.303 95 V C -0.418 175.505 176.094 -0.286 0.000 1.042 95 V CA -1.017 61.047 62.300 -0.393 0.000 0.872 95 V CB 1.133 32.655 31.823 -0.501 0.000 0.998 95 V HN 0.771 nan 8.190 nan 0.000 0.423 96 F N 3.713 123.635 119.950 -0.046 0.000 2.773 96 F HA -0.009 4.517 4.527 -0.002 0.000 0.251 96 F C 1.708 177.409 175.800 -0.164 0.000 1.020 96 F CA 1.576 59.553 58.000 -0.037 0.000 0.924 96 F CB -1.668 37.362 39.000 0.048 0.000 0.919 96 F HN 1.622 nan 8.300 nan 0.000 0.846 97 G N -1.585 107.091 108.800 -0.207 0.000 2.302 97 G HA2 -0.375 3.584 3.960 -0.001 0.000 0.263 97 G HA3 -0.375 3.584 3.960 -0.001 0.000 0.263 97 G C 0.239 174.524 174.900 -1.026 0.000 0.995 97 G CA 0.365 45.136 45.100 -0.548 0.000 0.622 97 G HN 0.503 nan 8.290 nan 0.000 0.538 98 F N 1.544 121.456 119.950 -0.063 0.000 2.385 98 F HA 0.550 5.076 4.527 -0.001 0.000 0.336 98 F C 1.015 176.692 175.800 -0.205 0.000 1.100 98 F CA -0.717 57.208 58.000 -0.124 0.000 1.116 98 F CB 1.141 40.085 39.000 -0.093 0.000 1.166 98 F HN -0.129 nan 8.300 nan 0.000 0.511 99 K N 2.229 122.467 120.400 -0.270 0.000 2.349 99 K HA 0.434 4.754 4.320 -0.001 0.000 0.288 99 K C -0.922 175.416 176.600 -0.436 0.000 1.058 99 K CA -0.242 55.691 56.287 -0.591 0.000 0.953 99 K CB 1.066 32.874 32.500 -1.154 0.000 0.997 99 K HN 0.338 nan 8.250 nan 0.000 0.477 100 V N 3.591 123.431 119.914 -0.124 0.000 2.588 100 V HA 0.154 4.273 4.120 -0.001 0.000 0.304 100 V C -0.797 175.394 176.094 0.162 0.000 1.042 100 V CA -0.957 61.346 62.300 0.004 0.000 0.877 100 V CB 1.876 33.640 31.823 -0.097 0.000 0.996 100 V HN 0.940 nan 8.190 nan 0.000 0.425 101 C N 5.898 125.250 119.300 0.088 0.000 2.273 101 C HA 0.825 5.284 4.460 -0.001 0.000 0.328 101 C C 0.582 175.394 174.990 -0.297 0.000 1.275 101 C CA -0.090 58.767 59.018 -0.267 0.000 1.704 101 C CB -0.323 27.340 27.740 -0.128 0.000 2.326 101 C HN 1.028 nan 8.230 nan 0.000 0.517 102 T N 4.788 119.110 114.554 -0.386 0.000 2.887 102 T HA 0.681 5.030 4.350 -0.001 0.000 0.288 102 T C -0.546 174.019 174.700 -0.225 0.000 1.021 102 T CA -0.668 61.297 62.100 -0.225 0.000 1.000 102 T CB 1.371 70.170 68.868 -0.115 0.000 1.034 102 T HN 0.841 nan 8.240 nan 0.000 0.467 103 I N -0.005 120.464 120.570 -0.170 0.000 2.378 103 I HA 0.733 4.902 4.170 -0.001 0.000 0.291 103 I C -1.337 174.867 176.117 0.145 0.000 0.992 103 I CA -1.399 59.817 61.300 -0.140 0.000 1.154 103 I CB 1.092 38.762 38.000 -0.550 0.000 1.315 103 I HN 0.524 nan 8.210 nan 0.000 0.448 104 I N 5.510 126.261 120.570 0.302 0.000 2.474 104 I HA 0.362 4.531 4.170 -0.001 0.000 0.294 104 I C -0.192 176.208 176.117 0.473 0.000 1.005 104 I CA -0.221 61.281 61.300 0.337 0.000 1.113 104 I CB 1.751 39.844 38.000 0.155 0.000 1.289 104 I HN 0.723 nan 8.210 nan 0.000 0.436 105 D N 4.320 124.961 120.400 0.402 0.000 2.478 105 D HA 0.321 4.960 4.640 -0.001 0.000 0.263 105 D C 0.780 177.120 176.300 0.067 0.000 1.153 105 D CA -0.554 53.526 54.000 0.133 0.000 1.038 105 D CB 0.753 41.553 40.800 0.002 0.000 1.120 105 D HN 0.338 nan 8.370 nan 0.000 0.564 106 R N -0.680 119.823 120.500 0.006 0.000 2.148 106 R HA 0.053 4.392 4.340 -0.001 0.000 0.227 106 R C 1.522 177.855 176.300 0.054 0.000 1.103 106 R CA 1.200 57.318 56.100 0.030 0.000 0.983 106 R CB -0.317 29.994 30.300 0.017 0.000 0.874 106 R HN 0.543 nan 8.270 nan 0.000 0.451 107 A N 0.302 123.152 122.820 0.050 0.000 2.278 107 A HA 0.132 4.451 4.320 -0.001 0.000 0.212 107 A C 0.407 178.012 177.584 0.035 0.000 1.213 107 A CA 0.025 52.096 52.037 0.056 0.000 0.840 107 A CB 0.218 19.249 19.000 0.052 0.000 0.866 107 A HN 0.208 nan 8.150 nan 0.000 0.489 108 M N -0.838 118.783 119.600 0.035 0.000 2.879 108 M HA -0.113 4.366 4.480 -0.001 0.000 0.218 108 M C -0.248 176.054 176.300 0.002 0.000 0.518 108 M CA 0.785 56.091 55.300 0.010 0.000 0.751 108 M CB -3.241 29.337 32.600 -0.036 0.000 2.742 108 M HN 0.255 nan 8.290 nan 0.000 0.557 109 T N 0.541 115.110 114.554 0.026 0.000 2.799 109 T HA 0.650 4.999 4.350 -0.001 0.000 0.286 109 T C 0.471 175.121 174.700 -0.082 0.000 0.973 109 T CA -0.481 61.589 62.100 -0.051 0.000 1.035 109 T CB 2.051 70.909 68.868 -0.016 0.000 0.932 109 T HN 0.129 nan 8.240 nan 0.000 0.469 110 V N 4.487 124.263 119.914 -0.230 0.000 2.459 110 V HA 0.514 4.633 4.120 -0.001 0.000 0.295 110 V C -1.128 174.739 176.094 -0.377 0.000 1.029 110 V CA -0.827 61.377 62.300 -0.160 0.000 0.874 110 V CB 0.826 32.601 31.823 -0.080 0.000 0.985 110 V HN 0.789 nan 8.190 nan 0.000 0.438 111 Y N 3.538 123.828 120.300 -0.017 0.000 2.524 111 Y HA 0.618 5.167 4.550 -0.002 0.000 0.344 111 Y C -0.222 175.615 175.900 -0.105 0.000 1.012 111 Y CA -1.325 56.739 58.100 -0.060 0.000 1.068 111 Y CB 1.410 39.799 38.460 -0.119 0.000 1.249 111 Y HN 0.282 nan 8.280 nan 0.000 0.468 112 L N 3.168 124.431 121.223 0.066 0.000 2.371 112 L HA 0.323 4.663 4.340 -0.001 0.000 0.272 112 L C -0.524 176.301 176.870 -0.076 0.000 1.124 112 L CA -0.390 54.442 54.840 -0.012 0.000 0.816 112 L CB 0.821 42.892 42.059 0.021 0.000 1.129 112 L HN 0.560 nan 8.230 nan 0.000 0.448 113 L N 6.548 127.674 121.223 -0.162 0.000 2.492 113 L HA 0.539 4.878 4.340 -0.001 0.000 0.258 113 L C -2.460 174.235 176.870 -0.292 0.000 1.028 113 L CA -0.977 53.697 54.840 -0.277 0.000 0.900 113 L CB 1.716 43.556 42.059 -0.365 0.000 1.191 113 L HN 0.370 nan 8.230 nan 0.000 0.459 114 P HA 0.388 nan 4.420 nan 0.000 0.294 114 P C -1.214 175.963 177.300 -0.205 0.000 1.294 114 P CA -0.207 62.829 63.100 -0.107 0.000 0.827 114 P CB 1.188 32.862 31.700 -0.044 0.000 0.992 115 F N 1.167 121.189 119.950 0.120 0.000 2.556 115 F HA 0.435 4.962 4.527 -0.001 0.000 0.327 115 F C 1.987 177.910 175.800 0.205 0.000 1.059 115 F CA -0.713 57.406 58.000 0.197 0.000 0.953 115 F CB 1.944 41.121 39.000 0.296 0.000 1.227 115 F HN 0.252 nan 8.300 nan 0.000 0.478 116 K N 0.548 121.175 120.400 0.378 0.000 2.007 116 K HA -0.038 4.281 4.320 -0.001 0.000 0.206 116 K C 0.467 177.241 176.600 0.290 0.000 1.047 116 K CA 1.398 57.834 56.287 0.248 0.000 0.937 116 K CB 0.008 32.605 32.500 0.161 0.000 0.718 116 K HN 0.505 nan 8.250 nan 0.000 0.438 117 N N 1.456 120.392 118.700 0.394 0.000 2.376 117 N HA 0.093 4.833 4.740 -0.001 0.000 0.249 117 N C -0.681 175.132 175.510 0.505 0.000 1.140 117 N CA 0.009 53.269 53.050 0.351 0.000 0.870 117 N CB 0.443 39.030 38.487 0.166 0.000 1.124 117 N HN 0.139 nan 8.380 nan 0.000 0.505 118 I N 2.125 122.944 120.570 0.415 0.000 2.533 118 I HA 0.163 4.332 4.170 -0.001 0.000 0.284 118 I C -1.839 174.389 176.117 0.186 0.000 1.109 118 I CA -2.035 59.365 61.300 0.167 0.000 1.412 118 I CB 0.021 38.108 38.000 0.145 0.000 1.396 118 I HN -0.228 nan 8.210 nan 0.000 0.543 119 P HA 0.095 nan 4.420 nan 0.000 0.268 119 P C 0.737 178.082 177.300 0.076 0.000 1.204 119 P CA -0.277 62.850 63.100 0.046 0.000 0.768 119 P CB 0.383 32.067 31.700 -0.026 0.000 0.842 120 R N 2.576 123.173 120.500 0.161 0.000 2.200 120 R HA -0.127 4.212 4.340 -0.001 0.000 0.234 120 R C 1.151 177.545 176.300 0.157 0.000 1.127 120 R CA 1.667 57.925 56.100 0.264 0.000 0.989 120 R CB -1.393 28.993 30.300 0.143 0.000 0.869 120 R HN 0.321 nan 8.270 nan 0.000 0.459 121 V N -0.382 119.539 119.914 0.012 0.000 2.392 121 V HA -0.202 3.917 4.120 -0.001 0.000 0.249 121 V C 2.384 178.382 176.094 -0.160 0.000 1.059 121 V CA 1.215 63.483 62.300 -0.053 0.000 1.051 121 V CB -0.731 31.051 31.823 -0.068 0.000 0.658 121 V HN 0.183 nan 8.190 nan 0.000 0.455 122 L N -0.497 120.505 121.223 -0.367 0.000 2.042 122 L HA -0.102 4.237 4.340 -0.001 0.000 0.210 122 L C 2.549 179.054 176.870 -0.608 0.000 1.076 122 L CA 2.150 56.572 54.840 -0.697 0.000 0.749 122 L CB -1.395 39.877 42.059 -1.312 0.000 0.893 122 L HN 0.366 nan 8.230 nan 0.000 0.432 123 F N 0.189 120.058 119.950 -0.135 0.000 2.664 123 F HA -0.127 4.399 4.527 -0.001 0.000 0.297 123 F C 2.401 178.155 175.800 -0.075 0.000 1.164 123 F CA 0.409 58.366 58.000 -0.071 0.000 1.472 123 F CB -0.689 38.274 39.000 -0.061 0.000 1.108 123 F HN 0.260 nan 8.300 nan 0.000 0.596 124 Q N 0.067 119.880 119.800 0.021 0.000 2.451 124 Q HA 0.239 4.579 4.340 -0.001 0.000 0.206 124 Q C 0.757 176.767 176.000 0.016 0.000 0.947 124 Q CA 0.554 56.368 55.803 0.018 0.000 0.937 124 Q CB 0.332 29.073 28.738 0.005 0.000 1.025 124 Q HN 0.358 nan 8.270 nan 0.000 0.511 125 G N 0.624 109.421 108.800 -0.005 0.000 2.220 125 G HA2 -0.056 3.903 3.960 -0.001 0.000 0.221 125 G HA3 -0.056 3.903 3.960 -0.001 0.000 0.221 125 G C -0.855 174.064 174.900 0.032 0.000 2.189 125 G CA -0.817 44.329 45.100 0.077 0.000 1.153 125 G HN 0.009 nan 8.290 nan 0.000 0.621 126 S N 0.838 116.515 115.700 -0.038 0.000 2.462 126 S HA 0.757 5.226 4.470 -0.001 0.000 0.294 126 S C 0.259 174.827 174.600 -0.053 0.000 1.144 126 S CA -0.495 57.592 58.200 -0.188 0.000 1.088 126 S CB 1.587 64.384 63.200 -0.671 0.000 1.009 126 S HN 0.502 nan 8.310 nan 0.000 0.484 127 I N 4.236 124.798 120.570 -0.013 0.000 2.466 127 I HA 0.363 4.532 4.170 -0.001 0.000 0.279 127 I C -1.349 174.922 176.117 0.257 0.000 1.033 127 I CA -0.377 60.958 61.300 0.057 0.000 1.123 127 I CB 0.647 38.642 38.000 -0.008 0.000 1.237 127 I HN 0.418 nan 8.210 nan 0.000 0.460 128 F N 3.134 123.148 119.950 0.107 0.000 2.458 128 F HA 0.475 5.001 4.527 -0.002 0.000 0.330 128 F C 0.354 176.208 175.800 0.090 0.000 1.082 128 F CA -1.428 56.623 58.000 0.084 0.000 0.995 128 F CB 1.032 40.091 39.000 0.098 0.000 1.170 128 F HN 0.294 nan 8.300 nan 0.000 0.478 129 D N 0.123 120.672 120.400 0.248 0.000 2.192 129 D HA 0.655 5.295 4.640 -0.001 0.000 0.246 129 D C -0.026 176.133 176.300 -0.235 0.000 1.042 129 D CA 0.065 54.131 54.000 0.111 0.000 0.847 129 D CB 1.860 42.780 40.800 0.200 0.000 1.186 129 D HN 0.745 nan 8.370 nan 0.000 0.461 130 G N 1.693 110.164 108.800 -0.548 0.000 2.561 130 G HA2 0.459 4.418 3.960 -0.001 0.000 0.310 130 G HA3 0.459 4.418 3.960 -0.001 0.000 0.310 130 G C -1.501 172.706 174.900 -1.155 0.000 1.292 130 G CA -0.594 43.722 45.100 -1.306 0.000 0.811 130 G HN 0.370 nan 8.290 nan 0.000 0.482 131 E N -0.187 119.354 120.200 -1.098 0.000 2.246 131 E HA 0.527 4.876 4.350 -0.001 0.000 0.266 131 E C -0.942 175.262 176.600 -0.661 0.000 0.880 131 E CA -0.708 55.397 56.400 -0.492 0.000 0.762 131 E CB 1.697 31.374 29.700 -0.039 0.000 1.180 131 E HN 0.466 nan 8.360 nan 0.000 0.416 132 L N 5.820 126.947 121.223 -0.159 0.000 2.292 132 L HA 0.640 4.979 4.340 -0.001 0.000 0.284 132 L C -0.741 176.239 176.870 0.183 0.000 1.065 132 L CA -0.117 54.809 54.840 0.144 0.000 0.806 132 L CB -0.185 42.215 42.059 0.569 0.000 1.175 132 L HN 0.978 nan 8.230 nan 0.000 0.431 133 C N 3.129 122.556 119.300 0.212 0.000 3.314 133 C HA 0.730 5.189 4.460 -0.001 0.000 0.344 133 C C -0.642 174.406 174.990 0.096 0.000 1.461 133 C CA -0.826 58.286 59.018 0.156 0.000 1.249 133 C CB 1.413 29.228 27.740 0.124 0.000 1.632 133 C HN 0.517 nan 8.230 nan 0.000 0.452 134 V N 1.657 121.564 119.914 -0.011 0.000 2.513 134 V HA 0.459 4.578 4.120 -0.001 0.000 0.299 134 V C -0.513 175.574 176.094 -0.012 0.000 1.035 134 V CA 0.281 62.455 62.300 -0.209 0.000 0.889 134 V CB 1.598 33.203 31.823 -0.363 0.000 0.988 134 V HN 0.959 nan 8.190 nan 0.000 0.440 135 D N 3.529 123.883 120.400 -0.076 0.000 2.316 135 D HA 0.280 4.920 4.640 -0.001 0.000 0.245 135 D C 1.060 177.287 176.300 -0.123 0.000 1.171 135 D CA -0.107 53.809 54.000 -0.140 0.000 0.856 135 D CB 1.357 42.084 40.800 -0.122 0.000 1.090 135 D HN 0.452 nan 8.370 nan 0.000 0.476 136 I N 3.187 123.677 120.570 -0.134 0.000 2.208 136 I HA -0.280 3.889 4.170 -0.001 0.000 0.245 136 I C 2.263 178.323 176.117 -0.094 0.000 1.097 136 I CA 0.738 61.982 61.300 -0.092 0.000 1.363 136 I CB 0.072 37.975 38.000 -0.162 0.000 1.051 136 I HN 0.340 nan 8.210 nan 0.000 0.413 137 V N 0.159 119.998 119.914 -0.125 0.000 2.515 137 V HA -0.215 3.904 4.120 -0.001 0.000 0.250 137 V C 2.043 178.098 176.094 -0.066 0.000 1.058 137 V CA 1.751 63.995 62.300 -0.093 0.000 1.064 137 V CB -0.509 31.249 31.823 -0.108 0.000 0.675 137 V HN 0.433 nan 8.190 nan 0.000 0.461 138 E N -0.967 119.193 120.200 -0.068 0.000 2.473 138 E HA 0.086 4.436 4.350 -0.001 0.000 0.204 138 E C 0.294 176.877 176.600 -0.028 0.000 0.994 138 E CA -0.182 56.196 56.400 -0.038 0.000 0.945 138 E CB 0.399 30.084 29.700 -0.025 0.000 0.990 138 E HN 0.429 nan 8.360 nan 0.000 0.493 139 K N 1.085 121.457 120.400 -0.047 0.000 3.071 139 K HA -0.203 4.116 4.320 -0.001 0.000 0.265 139 K C -0.786 175.791 176.600 -0.038 0.000 1.060 139 K CA 0.803 57.060 56.287 -0.051 0.000 0.767 139 K CB -1.097 31.386 32.500 -0.027 0.000 1.241 139 K HN 0.017 nan 8.250 nan 0.000 0.486 140 K N -0.249 120.131 120.400 -0.034 0.000 2.328 140 K HA 0.459 4.779 4.320 -0.001 0.000 0.246 140 K C -0.277 176.328 176.600 0.009 0.000 0.955 140 K CA -1.051 55.265 56.287 0.049 0.000 0.817 140 K CB 0.999 33.552 32.500 0.088 0.000 1.208 140 K HN -0.156 nan 8.250 nan 0.000 0.432 141 F N 1.200 121.190 119.950 0.067 0.000 2.459 141 F HA 0.314 4.840 4.527 -0.002 0.000 0.346 141 F C 0.714 176.600 175.800 0.144 0.000 1.128 141 F CA 0.075 58.134 58.000 0.099 0.000 1.268 141 F CB 0.894 39.942 39.000 0.080 0.000 1.161 141 F HN 0.481 nan 8.300 nan 0.000 0.583 142 A N 3.055 126.080 122.820 0.342 0.000 2.435 142 A HA 0.715 5.034 4.320 -0.001 0.000 0.304 142 A C -1.902 175.899 177.584 0.362 0.000 1.064 142 A CA -0.524 51.716 52.037 0.337 0.000 0.727 142 A CB 0.956 20.167 19.000 0.352 0.000 1.284 142 A HN 0.593 nan 8.150 nan 0.000 0.415 143 F N 2.292 122.378 119.950 0.228 0.000 2.449 143 F HA 0.585 5.111 4.527 -0.002 0.000 0.342 143 F C -0.741 175.126 175.800 0.112 0.000 1.127 143 F CA -0.472 57.631 58.000 0.173 0.000 0.975 143 F CB 1.819 40.928 39.000 0.183 0.000 1.146 143 F HN 0.326 nan 8.300 nan 0.000 0.444 144 V N 7.502 127.277 119.914 -0.232 0.000 2.357 144 V HA 0.330 4.449 4.120 -0.001 0.000 0.284 144 V C -0.176 175.863 176.094 -0.092 0.000 1.018 144 V CA -0.755 61.506 62.300 -0.066 0.000 0.841 144 V CB 1.519 33.270 31.823 -0.120 0.000 0.991 144 V HN 0.571 nan 8.190 nan 0.000 0.437 145 L N 5.475 126.768 121.223 0.118 0.000 2.281 145 L HA 0.365 4.704 4.340 -0.001 0.000 0.285 145 L C 0.523 177.612 176.870 0.364 0.000 1.074 145 L CA -0.167 54.766 54.840 0.154 0.000 0.817 145 L CB 0.716 42.869 42.059 0.157 0.000 1.168 145 L HN 0.567 nan 8.230 nan 0.000 0.434 146 F N 0.076 120.191 119.950 0.276 0.000 2.446 146 F HA 0.235 4.761 4.527 -0.001 0.000 0.292 146 F C 0.760 176.945 175.800 0.641 0.000 1.096 146 F CA -0.146 58.142 58.000 0.480 0.000 1.438 146 F CB -0.119 39.130 39.000 0.415 0.000 1.107 146 F HN 0.439 nan 8.300 nan 0.000 0.546 147 D N -1.835 118.815 120.400 0.416 0.000 2.742 147 D HA 0.552 5.191 4.640 -0.001 0.000 0.262 147 D C -1.565 174.740 176.300 0.008 0.000 1.240 147 D CA -0.397 53.728 54.000 0.208 0.000 0.752 147 D CB 1.347 42.360 40.800 0.355 0.000 1.290 147 D HN 0.056 nan 8.370 nan 0.000 0.420 148 A N 0.445 123.250 122.820 -0.025 0.000 2.413 148 A HA 0.703 5.022 4.320 -0.001 0.000 0.307 148 A C -0.023 177.648 177.584 0.145 0.000 1.087 148 A CA -0.410 51.667 52.037 0.066 0.000 0.750 148 A CB 1.737 20.701 19.000 -0.060 0.000 1.296 148 A HN 0.330 nan 8.150 nan 0.000 0.423 149 V N 0.486 120.522 119.914 0.203 0.000 2.996 149 V HA 0.202 4.321 4.120 -0.001 0.000 0.235 149 V C -0.011 176.173 176.094 0.150 0.000 1.205 149 V CA 0.583 62.989 62.300 0.176 0.000 1.225 149 V CB 0.570 32.503 31.823 0.182 0.000 0.995 149 V HN 0.600 nan 8.190 nan 0.000 0.484 150 V N 0.721 120.730 119.914 0.159 0.000 2.733 150 V HA 0.594 4.714 4.120 -0.001 0.000 0.306 150 V C -1.129 175.056 176.094 0.152 0.000 1.084 150 V CA -0.504 61.868 62.300 0.120 0.000 0.905 150 V CB 2.284 34.156 31.823 0.083 0.000 1.010 150 V HN 0.031 nan 8.190 nan 0.000 0.424 151 V N 2.628 122.619 119.914 0.129 0.000 2.483 151 V HA 0.404 4.523 4.120 -0.001 0.000 0.297 151 V C 0.488 176.598 176.094 0.027 0.000 1.027 151 V CA -0.486 61.895 62.300 0.134 0.000 0.855 151 V CB 1.689 33.616 31.823 0.174 0.000 0.995 151 V HN 1.062 nan 8.190 nan 0.000 0.424 152 S N 3.882 119.555 115.700 -0.045 0.000 3.486 152 S HA -0.222 4.247 4.470 -0.001 0.000 0.371 152 S C 1.481 176.074 174.600 -0.012 0.000 1.001 152 S CA 1.511 59.677 58.200 -0.056 0.000 1.164 152 S CB -1.275 61.888 63.200 -0.061 0.000 0.911 152 S HN 2.182 nan 8.310 nan 0.000 0.472 153 G N -1.985 106.820 108.800 0.009 0.000 2.253 153 G HA2 -0.291 3.668 3.960 -0.001 0.000 0.251 153 G HA3 -0.291 3.668 3.960 -0.001 0.000 0.251 153 G C 0.119 175.038 174.900 0.031 0.000 0.998 153 G CA -0.106 45.008 45.100 0.025 0.000 0.621 153 G HN 1.200 nan 8.290 nan 0.000 0.524 154 V N 2.587 122.521 119.914 0.033 0.000 2.408 154 V HA 0.429 4.548 4.120 -0.001 0.000 0.267 154 V C 0.948 177.073 176.094 0.053 0.000 1.047 154 V CA 0.333 62.657 62.300 0.039 0.000 0.937 154 V CB 1.252 33.098 31.823 0.038 0.000 0.999 154 V HN 0.290 nan 8.190 nan 0.000 0.472 155 T N 5.387 119.971 114.554 0.051 0.000 2.771 155 T HA 0.073 4.423 4.350 -0.001 0.000 0.277 155 T C 1.045 175.780 174.700 0.059 0.000 0.919 155 T CA -0.029 62.106 62.100 0.059 0.000 1.163 155 T CB 0.579 69.477 68.868 0.051 0.000 0.876 155 T HN 0.467 nan 8.240 nan 0.000 0.545 156 V N 3.136 123.093 119.914 0.073 0.000 3.649 156 V HA -0.051 4.068 4.120 -0.001 0.000 0.275 156 V C 2.388 178.518 176.094 0.060 0.000 1.281 156 V CA 0.909 63.250 62.300 0.068 0.000 1.143 156 V CB -0.352 31.517 31.823 0.077 0.000 0.892 156 V HN 0.981 nan 8.190 nan 0.000 0.441 157 S N 0.352 116.090 115.700 0.064 0.000 2.419 157 S HA -0.232 4.237 4.470 -0.001 0.000 0.233 157 S C 1.707 176.310 174.600 0.006 0.000 1.016 157 S CA 1.046 59.277 58.200 0.051 0.000 0.974 157 S CB -0.242 62.999 63.200 0.068 0.000 0.786 157 S HN 0.564 nan 8.310 nan 0.000 0.492 158 Q N 0.493 120.290 119.800 -0.004 0.000 2.425 158 Q HA 0.360 4.700 4.340 -0.001 0.000 0.204 158 Q C 0.826 176.816 176.000 -0.018 0.000 0.933 158 Q CA 0.217 56.006 55.803 -0.023 0.000 0.939 158 Q CB -0.276 28.447 28.738 -0.025 0.000 1.044 158 Q HN 0.681 nan 8.270 nan 0.000 0.513 159 M N 1.259 120.857 119.600 -0.002 0.000 2.055 159 M HA 0.077 4.556 4.480 -0.001 0.000 0.279 159 M C 0.568 176.860 176.300 -0.014 0.000 1.236 159 M CA -0.401 54.897 55.300 -0.004 0.000 1.074 159 M CB 0.204 32.814 32.600 0.018 0.000 1.394 159 M HN -0.054 nan 8.290 nan 0.000 0.492 160 D N 0.355 120.741 120.400 -0.023 0.000 2.388 160 D HA 0.117 4.756 4.640 -0.001 0.000 0.254 160 D C 0.555 176.840 176.300 -0.025 0.000 1.111 160 D CA -0.602 53.372 54.000 -0.044 0.000 0.993 160 D CB 1.009 41.770 40.800 -0.064 0.000 1.118 160 D HN 0.496 nan 8.370 nan 0.000 0.502 161 L N 1.707 122.895 121.223 -0.058 0.000 2.013 161 L HA -0.114 4.225 4.340 -0.001 0.000 0.212 161 L C 2.315 179.219 176.870 0.057 0.000 1.073 161 L CA 2.698 57.522 54.840 -0.028 0.000 0.753 161 L CB -1.168 40.783 42.059 -0.179 0.000 0.890 161 L HN 0.640 nan 8.230 nan 0.000 0.432 162 A N -1.778 121.033 122.820 -0.015 0.000 1.972 162 A HA -0.189 4.130 4.320 -0.001 0.000 0.219 162 A C 2.391 180.038 177.584 0.106 0.000 1.169 162 A CA 1.981 54.031 52.037 0.022 0.000 0.635 162 A CB -0.855 18.117 19.000 -0.048 0.000 0.810 162 A HN 0.547 nan 8.150 nan 0.000 0.446 163 S N -0.501 115.242 115.700 0.071 0.000 2.355 163 S HA -0.133 4.336 4.470 -0.001 0.000 0.222 163 S C 2.062 176.775 174.600 0.187 0.000 1.031 163 S CA 1.241 59.510 58.200 0.115 0.000 0.993 163 S CB -0.305 62.926 63.200 0.052 0.000 0.859 163 S HN 0.632 nan 8.310 nan 0.000 0.453 164 R N 0.082 120.669 120.500 0.145 0.000 2.103 164 R HA -0.098 4.241 4.340 -0.001 0.000 0.242 164 R C 1.931 178.261 176.300 0.050 0.000 1.142 164 R CA 1.593 57.757 56.100 0.107 0.000 0.960 164 R CB -0.531 29.832 30.300 0.104 0.000 0.858 164 R HN 0.337 nan 8.270 nan 0.000 0.439 165 F N -0.206 119.742 119.950 -0.002 0.000 2.186 165 F HA -0.145 4.381 4.527 -0.001 0.000 0.299 165 F C 2.117 177.882 175.800 -0.058 0.000 1.090 165 F CA 0.981 58.946 58.000 -0.058 0.000 1.307 165 F CB -0.445 38.530 39.000 -0.042 0.000 1.019 165 F HN -0.067 nan 8.300 nan 0.000 0.489 166 F N 0.726 120.713 119.950 0.062 0.000 2.069 166 F HA -0.216 4.310 4.527 -0.001 0.000 0.298 166 F C 2.342 178.115 175.800 -0.044 0.000 1.113 166 F CA 1.519 59.517 58.000 -0.004 0.000 1.214 166 F CB -0.905 38.097 39.000 0.003 0.000 0.978 166 F HN -0.083 nan 8.300 nan 0.000 0.474 167 A N 0.759 123.551 122.820 -0.048 0.000 1.865 167 A HA -0.254 4.065 4.320 -0.001 0.000 0.217 167 A C 2.412 179.873 177.584 -0.205 0.000 1.191 167 A CA 2.065 54.020 52.037 -0.135 0.000 0.623 167 A CB -1.103 17.901 19.000 0.007 0.000 0.826 167 A HN 0.627 nan 8.150 nan 0.000 0.444 168 M N -0.371 119.074 119.600 -0.258 0.000 2.065 168 M HA -0.213 4.266 4.480 -0.001 0.000 0.259 168 M C 1.980 178.078 176.300 -0.336 0.000 1.069 168 M CA 2.299 57.338 55.300 -0.434 0.000 1.110 168 M CB -0.269 31.863 32.600 -0.780 0.000 1.328 168 M HN 0.334 nan 8.290 nan 0.000 0.405 169 K N -0.383 119.802 120.400 -0.359 0.000 2.147 169 K HA -0.153 4.166 4.320 -0.001 0.000 0.205 169 K C 2.113 178.595 176.600 -0.197 0.000 1.049 169 K CA 1.272 57.382 56.287 -0.296 0.000 0.936 169 K CB -0.288 31.989 32.500 -0.372 0.000 0.722 169 K HN 0.468 nan 8.250 nan 0.000 0.446 170 R N 0.750 121.069 120.500 -0.303 0.000 2.083 170 R HA -0.127 4.212 4.340 -0.001 0.000 0.237 170 R C 2.697 178.900 176.300 -0.161 0.000 1.137 170 R CA 2.042 57.966 56.100 -0.294 0.000 0.951 170 R CB -0.339 29.697 30.300 -0.439 0.000 0.851 170 R HN 0.293 nan 8.270 nan 0.000 0.434 171 S N 0.699 116.317 115.700 -0.137 0.000 2.368 171 S HA -0.097 4.372 4.470 -0.001 0.000 0.225 171 S C 1.938 176.494 174.600 -0.073 0.000 1.030 171 S CA 0.975 59.117 58.200 -0.096 0.000 0.999 171 S CB -0.346 62.810 63.200 -0.073 0.000 0.844 171 S HN 0.246 nan 8.310 nan 0.000 0.459 172 L N 0.778 121.979 121.223 -0.037 0.000 2.591 172 L HA 0.265 4.605 4.340 -0.001 0.000 0.228 172 L C 2.343 179.282 176.870 0.116 0.000 1.133 172 L CA 0.195 55.049 54.840 0.024 0.000 0.880 172 L CB -0.231 41.857 42.059 0.048 0.000 1.033 172 L HN 0.227 nan 8.230 nan 0.000 0.450 173 K N 1.293 121.728 120.400 0.058 0.000 2.173 173 K HA -0.246 4.074 4.320 -0.001 0.000 0.207 173 K C 1.585 178.230 176.600 0.076 0.000 1.046 173 K CA 1.679 58.003 56.287 0.062 0.000 0.929 173 K CB 0.045 32.545 32.500 0.000 0.000 0.720 173 K HN 0.081 nan 8.250 nan 0.000 0.453 174 E N -1.013 119.231 120.200 0.074 0.000 2.463 174 E HA 0.153 4.502 4.350 -0.001 0.000 0.193 174 E C -0.806 175.863 176.600 0.116 0.000 1.041 174 E CA -0.258 56.185 56.400 0.072 0.000 0.879 174 E CB -0.076 29.652 29.700 0.047 0.000 0.997 174 E HN 0.258 nan 8.360 nan 0.000 0.478 175 F N 1.449 121.389 119.950 -0.016 0.000 2.456 175 F HA 0.305 4.831 4.527 -0.002 0.000 0.358 175 F C -0.068 175.732 175.800 -0.001 0.000 1.095 175 F CA -0.259 57.727 58.000 -0.023 0.000 1.216 175 F CB 0.473 39.431 39.000 -0.070 0.000 1.125 175 F HN -0.354 nan 8.300 nan 0.000 0.549 176 K N 5.023 125.026 120.400 -0.662 0.000 2.324 176 K HA 0.262 4.581 4.320 -0.001 0.000 0.253 176 K C -0.613 175.365 176.600 -1.036 0.000 0.932 176 K CA -1.134 54.720 56.287 -0.721 0.000 0.799 176 K CB 1.368 33.693 32.500 -0.291 0.000 1.154 176 K HN 0.623 nan 8.250 nan 0.000 0.425 177 N N 1.414 119.667 118.700 -0.746 0.000 2.453 177 N HA 0.130 4.869 4.740 -0.001 0.000 0.253 177 N C -0.578 174.844 175.510 -0.147 0.000 1.252 177 N CA 0.097 52.948 53.050 -0.332 0.000 0.917 177 N CB 1.172 39.639 38.487 -0.034 0.000 1.117 177 N HN 0.323 nan 8.380 nan 0.000 0.442 178 V N -0.159 119.742 119.914 -0.022 0.000 2.876 178 V HA 0.392 4.511 4.120 -0.001 0.000 0.312 178 V C -2.043 174.073 176.094 0.036 0.000 1.085 178 V CA -1.823 60.476 62.300 -0.002 0.000 0.945 178 V CB 2.004 33.830 31.823 0.004 0.000 1.017 178 V HN 0.373 nan 8.190 nan 0.000 0.428 179 P HA -0.197 nan 4.420 nan 0.000 0.219 179 P C 0.909 178.230 177.300 0.034 0.000 1.151 179 P CA 2.045 65.164 63.100 0.032 0.000 0.850 179 P CB 0.178 31.891 31.700 0.021 0.000 0.784 180 E N -1.491 118.725 120.200 0.027 0.000 2.502 180 E HA 0.005 4.354 4.350 -0.001 0.000 0.194 180 E C 0.282 176.887 176.600 0.008 0.000 1.062 180 E CA 0.263 56.672 56.400 0.015 0.000 0.867 180 E CB -0.676 29.030 29.700 0.010 0.000 0.888 180 E HN 0.326 nan 8.360 nan 0.000 0.510 181 D N 1.760 122.184 120.400 0.039 0.000 2.414 181 D HA -0.015 4.624 4.640 -0.001 0.000 0.242 181 D C -1.221 175.046 176.300 -0.055 0.000 1.129 181 D CA -1.446 52.562 54.000 0.015 0.000 0.885 181 D CB 0.811 41.740 40.800 0.215 0.000 1.198 181 D HN 0.012 nan 8.370 nan 0.000 0.437 182 P HA 0.053 nan 4.420 nan 0.000 0.233 182 P C -0.472 176.776 177.300 -0.087 0.000 1.167 182 P CA 0.418 63.400 63.100 -0.198 0.000 0.770 182 P CB 0.643 32.146 31.700 -0.328 0.000 0.837 183 A N -0.313 122.517 122.820 0.017 0.000 2.589 183 A HA 0.578 4.897 4.320 -0.001 0.000 0.296 183 A C -0.912 176.893 177.584 0.369 0.000 1.062 183 A CA -0.729 51.452 52.037 0.239 0.000 0.686 183 A CB 0.646 19.831 19.000 0.308 0.000 1.282 183 A HN -0.063 nan 8.150 nan 0.000 0.404 184 I N 2.368 123.140 120.570 0.336 0.000 2.363 184 I HA 0.136 4.305 4.170 -0.001 0.000 0.292 184 I C -0.067 176.257 176.117 0.345 0.000 1.075 184 I CA -0.077 61.409 61.300 0.310 0.000 1.333 184 I CB 0.562 38.694 38.000 0.219 0.000 1.415 184 I HN 0.483 nan 8.210 nan 0.000 0.502 185 L N 7.944 129.379 121.223 0.353 0.000 2.500 185 L HA 0.229 4.568 4.340 -0.001 0.000 0.272 185 L C 0.384 177.295 176.870 0.067 0.000 1.149 185 L CA 0.505 55.471 54.840 0.209 0.000 0.897 185 L CB -0.063 42.029 42.059 0.055 0.000 1.178 185 L HN 0.660 nan 8.230 nan 0.000 0.473 186 R N 2.844 123.369 120.500 0.042 0.000 2.836 186 R HA 0.474 4.814 4.340 -0.001 0.000 0.269 186 R C -1.624 174.636 176.300 -0.066 0.000 1.010 186 R CA -0.943 55.141 56.100 -0.028 0.000 0.930 186 R CB 2.159 32.555 30.300 0.160 0.000 1.218 186 R HN 0.235 nan 8.270 nan 0.000 0.473 187 Y N 0.715 121.127 120.300 0.187 0.000 2.341 187 Y HA 0.264 4.814 4.550 -0.001 0.000 0.337 187 Y C 0.287 176.315 175.900 0.214 0.000 1.014 187 Y CA -0.905 57.330 58.100 0.224 0.000 1.111 187 Y CB 1.118 39.742 38.460 0.274 0.000 1.194 187 Y HN 0.222 nan 8.280 nan 0.000 0.462 188 K N 2.305 122.944 120.400 0.399 0.000 2.419 188 K HA 0.002 4.321 4.320 -0.001 0.000 0.282 188 K C -0.430 176.126 176.600 -0.073 0.000 1.056 188 K CA 0.069 56.396 56.287 0.068 0.000 1.035 188 K CB 0.168 32.623 32.500 -0.075 0.000 0.921 188 K HN 0.541 nan 8.250 nan 0.000 0.472 189 E N 4.338 124.458 120.200 -0.132 0.000 2.129 189 E HA 0.107 4.456 4.350 -0.001 0.000 0.283 189 E C -1.352 174.988 176.600 -0.434 0.000 1.080 189 E CA -0.119 56.148 56.400 -0.222 0.000 0.867 189 E CB 0.260 29.844 29.700 -0.193 0.000 1.056 189 E HN 0.380 nan 8.360 nan 0.000 0.404 190 W N 5.853 126.996 121.300 -0.261 0.000 2.338 190 W HA 0.355 5.015 4.660 -0.001 0.000 0.307 190 W C -0.266 176.095 176.519 -0.262 0.000 1.167 190 W CA -0.789 56.409 57.345 -0.245 0.000 1.208 190 W CB 0.778 30.072 29.460 -0.277 0.000 1.228 190 W HN 0.327 nan 8.180 nan 0.000 0.499 191 I N 5.248 125.826 120.570 0.013 0.000 2.441 191 I HA 0.307 4.476 4.170 -0.001 0.000 0.295 191 I C -2.180 173.896 176.117 -0.068 0.000 0.994 191 I CA -2.982 58.272 61.300 -0.076 0.000 1.144 191 I CB 1.488 39.444 38.000 -0.074 0.000 1.314 191 I HN 0.044 nan 8.210 nan 0.000 0.445 192 P HA 0.143 nan 4.420 nan 0.000 0.271 192 P C 1.066 178.269 177.300 -0.161 0.000 1.216 192 P CA -0.204 62.759 63.100 -0.229 0.000 0.771 192 P CB 0.825 32.258 31.700 -0.444 0.000 0.864 193 L N 2.968 124.093 121.223 -0.164 0.000 2.642 193 L HA -0.127 4.212 4.340 -0.001 0.000 0.236 193 L C 1.572 178.191 176.870 -0.419 0.000 1.169 193 L CA 1.368 56.014 54.840 -0.322 0.000 0.851 193 L CB -0.200 41.603 42.059 -0.426 0.000 0.968 193 L HN 0.512 nan 8.230 nan 0.000 0.453 194 E N -2.056 118.064 120.200 -0.135 0.000 2.463 194 E HA -0.102 4.247 4.350 -0.001 0.000 0.193 194 E C 0.031 176.778 176.600 0.245 0.000 1.041 194 E CA 0.012 56.453 56.400 0.069 0.000 0.879 194 E CB -0.088 29.697 29.700 0.141 0.000 0.997 194 E HN 0.419 nan 8.360 nan 0.000 0.478 195 H N 2.040 121.095 119.070 -0.025 0.000 2.591 195 H HA 0.215 4.770 4.556 -0.002 0.000 0.302 195 H C -1.550 173.793 175.328 0.025 0.000 1.163 195 H CA -2.479 53.573 56.048 0.006 0.000 1.049 195 H CB 0.324 30.082 29.762 -0.006 0.000 1.543 195 H HN 0.153 nan 8.280 nan 0.000 0.523 196 P HA -0.245 nan 4.420 nan 0.000 0.219 196 P C 1.261 178.604 177.300 0.072 0.000 1.158 196 P CA 1.719 64.881 63.100 0.103 0.000 0.895 196 P CB 0.253 32.023 31.700 0.118 0.000 0.792 197 T N -0.040 114.542 114.554 0.047 0.000 2.867 197 T HA -0.060 4.289 4.350 -0.001 0.000 0.268 197 T C 1.893 176.621 174.700 0.046 0.000 1.057 197 T CA 0.964 63.083 62.100 0.032 0.000 1.136 197 T CB -0.399 68.472 68.868 0.005 0.000 0.874 197 T HN 0.007 nan 8.240 nan 0.000 0.466 198 I N 0.908 121.516 120.570 0.063 0.000 2.406 198 I HA 0.026 4.195 4.170 -0.001 0.000 0.249 198 I C 2.300 178.489 176.117 0.120 0.000 1.122 198 I CA 0.732 62.089 61.300 0.094 0.000 1.431 198 I CB -1.169 36.919 38.000 0.148 0.000 1.087 198 I HN 0.279 nan 8.210 nan 0.000 0.424 199 I N 1.066 121.707 120.570 0.118 0.000 2.127 199 I HA -0.341 3.829 4.170 -0.001 0.000 0.241 199 I C 2.545 178.727 176.117 0.108 0.000 1.075 199 I CA 1.631 63.003 61.300 0.119 0.000 1.334 199 I CB -0.480 37.573 38.000 0.088 0.000 1.040 199 I HN 0.183 nan 8.210 nan 0.000 0.405 200 K N 0.416 120.860 120.400 0.073 0.000 2.057 200 K HA -0.223 4.096 4.320 -0.001 0.000 0.207 200 K C 1.785 178.409 176.600 0.040 0.000 1.049 200 K CA 1.950 58.265 56.287 0.047 0.000 0.931 200 K CB -0.252 32.269 32.500 0.034 0.000 0.714 200 K HN 0.225 nan 8.250 nan 0.000 0.440 201 D N -0.304 120.130 120.400 0.056 0.000 2.117 201 D HA -0.176 4.463 4.640 -0.001 0.000 0.197 201 D C 1.862 178.206 176.300 0.074 0.000 0.987 201 D CA 1.208 55.241 54.000 0.055 0.000 0.829 201 D CB 0.038 40.874 40.800 0.059 0.000 0.961 201 D HN 0.242 nan 8.370 nan 0.000 0.460 202 H N 0.062 119.143 119.070 0.019 0.000 2.321 202 H HA -0.001 4.554 4.556 -0.002 0.000 0.300 202 H C 2.017 177.351 175.328 0.011 0.000 1.087 202 H CA 1.381 57.439 56.048 0.016 0.000 1.319 202 H CB -0.454 29.314 29.762 0.009 0.000 1.379 202 H HN 0.117 nan 8.280 nan 0.000 0.501 203 L N 0.212 121.348 121.223 -0.144 0.000 2.043 203 L HA -0.231 4.108 4.340 -0.001 0.000 0.212 203 L C 2.551 179.340 176.870 -0.136 0.000 1.075 203 L CA 1.925 56.658 54.840 -0.178 0.000 0.752 203 L CB -0.470 41.557 42.059 -0.053 0.000 0.891 203 L HN 0.325 nan 8.230 nan 0.000 0.432 204 K N 0.090 120.446 120.400 -0.072 0.000 2.057 204 K HA -0.190 4.129 4.320 -0.001 0.000 0.207 204 K C 2.187 178.748 176.600 -0.065 0.000 1.049 204 K CA 1.384 57.640 56.287 -0.052 0.000 0.931 204 K CB -0.071 32.415 32.500 -0.023 0.000 0.714 204 K HN 0.248 nan 8.250 nan 0.000 0.440 205 K N 0.328 120.686 120.400 -0.070 0.000 2.057 205 K HA -0.068 4.251 4.320 -0.001 0.000 0.206 205 K C 2.221 178.773 176.600 -0.080 0.000 1.050 205 K CA 1.087 57.342 56.287 -0.053 0.000 0.935 205 K CB -0.107 32.390 32.500 -0.004 0.000 0.715 205 K HN 0.120 nan 8.250 nan 0.000 0.439 206 A N 1.962 124.683 122.820 -0.165 0.000 1.908 206 A HA -0.187 4.132 4.320 -0.001 0.000 0.218 206 A C 1.609 179.190 177.584 -0.006 0.000 1.181 206 A CA 1.606 53.588 52.037 -0.091 0.000 0.627 206 A CB -0.553 18.284 19.000 -0.271 0.000 0.818 206 A HN 0.359 nan 8.150 nan 0.000 0.445 207 N N -0.101 118.560 118.700 -0.065 0.000 2.515 207 N HA 0.059 4.798 4.740 -0.001 0.000 0.185 207 N C 1.606 177.062 175.510 -0.089 0.000 1.109 207 N CA 0.639 53.655 53.050 -0.057 0.000 0.903 207 N CB -0.060 38.393 38.487 -0.058 0.000 0.969 207 N HN 0.524 nan 8.380 nan 0.000 0.450 208 A N 0.675 123.439 122.820 -0.093 0.000 2.066 208 A HA 0.042 4.361 4.320 -0.001 0.000 0.218 208 A C 1.908 179.392 177.584 -0.166 0.000 1.157 208 A CA 0.736 52.707 52.037 -0.110 0.000 0.670 208 A CB -0.069 18.879 19.000 -0.087 0.000 0.804 208 A HN 0.177 nan 8.150 nan 0.000 0.453 209 I N -3.218 117.216 120.570 -0.227 0.000 3.883 209 I HA 0.181 4.350 4.170 -0.001 0.000 0.305 209 I C -0.105 175.674 176.117 -0.563 0.000 1.247 209 I CA 0.121 61.159 61.300 -0.437 0.000 1.350 209 I CB 0.367 38.010 38.000 -0.594 0.000 1.194 209 I HN 0.204 nan 8.210 nan 0.000 0.441 210 Y N -0.792 119.454 120.300 -0.091 0.000 2.602 210 Y HA 0.469 5.018 4.550 -0.002 0.000 0.342 210 Y C -0.396 175.408 175.900 -0.159 0.000 1.029 210 Y CA -1.119 56.945 58.100 -0.059 0.000 1.080 210 Y CB 0.690 39.140 38.460 -0.016 0.000 1.284 210 Y HN -0.106 nan 8.280 nan 0.000 0.485 211 H N 0.015 119.172 119.070 0.145 0.000 2.604 211 H HA 0.477 5.033 4.556 -0.002 0.000 0.306 211 H C -0.298 175.070 175.328 0.066 0.000 1.075 211 H CA -0.545 55.543 56.048 0.067 0.000 1.357 211 H CB 0.676 30.461 29.762 0.037 0.000 1.426 211 H HN 0.598 nan 8.280 nan 0.000 0.470 212 T N -0.734 113.881 114.554 0.101 0.000 2.908 212 T HA 0.280 4.629 4.350 -0.001 0.000 0.290 212 T C 0.016 174.753 174.700 0.062 0.000 1.034 212 T CA -1.070 61.064 62.100 0.057 0.000 1.010 212 T CB 2.095 70.973 68.868 0.018 0.000 1.068 212 T HN 0.491 nan 8.240 nan 0.000 0.481 213 D N -0.074 120.355 120.400 0.048 0.000 2.980 213 D HA 0.497 5.136 4.640 -0.001 0.000 0.333 213 D C 0.977 177.306 176.300 0.049 0.000 1.356 213 D CA 0.730 54.773 54.000 0.072 0.000 0.847 213 D CB -0.493 40.347 40.800 0.067 0.000 1.122 213 D HN 1.163 nan 8.370 nan 0.000 0.475 214 G N 0.049 108.868 108.800 0.031 0.000 2.594 214 G HA2 0.087 4.046 3.960 -0.001 0.000 0.217 214 G HA3 0.087 4.046 3.960 -0.001 0.000 0.217 214 G C -1.063 173.836 174.900 -0.002 0.000 1.163 214 G CA -0.200 44.905 45.100 0.008 0.000 1.074 214 G HN 0.740 nan 8.290 nan 0.000 0.589 215 L N -1.856 119.371 121.223 0.006 0.000 2.469 215 L HA 0.944 5.283 4.340 -0.001 0.000 0.256 215 L C -0.564 176.325 176.870 0.031 0.000 1.006 215 L CA -1.317 53.527 54.840 0.006 0.000 0.832 215 L CB 1.667 43.740 42.059 0.023 0.000 1.421 215 L HN 0.718 nan 8.230 nan 0.000 0.410 216 I N 2.308 122.903 120.570 0.041 0.000 2.465 216 I HA 0.513 4.683 4.170 -0.001 0.000 0.291 216 I C -0.653 175.606 176.117 0.238 0.000 1.014 216 I CA -0.442 60.926 61.300 0.113 0.000 1.093 216 I CB 1.877 39.921 38.000 0.073 0.000 1.267 216 I HN 0.605 nan 8.210 nan 0.000 0.431 217 I N 6.489 127.201 120.570 0.236 0.000 2.362 217 I HA 0.471 4.640 4.170 -0.001 0.000 0.289 217 I C -0.201 176.063 176.117 0.244 0.000 0.994 217 I CA -0.292 61.154 61.300 0.244 0.000 1.158 217 I CB 1.818 39.928 38.000 0.184 0.000 1.315 217 I HN 0.471 nan 8.210 nan 0.000 0.451 218 M N 4.978 124.682 119.600 0.173 0.000 2.395 218 M HA 0.369 4.848 4.480 -0.001 0.000 0.307 218 M C -0.191 176.121 176.300 0.021 0.000 1.091 218 M CA -0.446 54.850 55.300 -0.006 0.000 0.919 218 M CB 2.107 34.439 32.600 -0.446 0.000 1.662 218 M HN 0.563 nan 8.290 nan 0.000 0.440 219 S N 2.371 118.061 115.700 -0.018 0.000 2.626 219 S HA 0.029 4.498 4.470 -0.001 0.000 0.303 219 S C 0.922 175.339 174.600 -0.304 0.000 1.256 219 S CA -0.229 57.779 58.200 -0.318 0.000 1.069 219 S CB 0.501 63.536 63.200 -0.275 0.000 0.807 219 S HN 0.664 nan 8.310 nan 0.000 0.500 220 V N 3.946 123.664 119.914 -0.325 0.000 2.759 220 V HA -0.090 4.029 4.120 -0.001 0.000 0.256 220 V C 1.405 177.372 176.094 -0.211 0.000 1.080 220 V CA 2.330 64.471 62.300 -0.265 0.000 1.101 220 V CB -0.546 31.138 31.823 -0.233 0.000 0.698 220 V HN 1.037 nan 8.190 nan 0.000 0.477 221 D N -3.048 117.230 120.400 -0.203 0.000 2.480 221 D HA 0.056 4.695 4.640 -0.001 0.000 0.243 221 D C 0.707 176.935 176.300 -0.120 0.000 1.120 221 D CA -0.290 53.623 54.000 -0.146 0.000 0.835 221 D CB -0.178 40.543 40.800 -0.131 0.000 1.204 221 D HN 0.350 nan 8.370 nan 0.000 0.513 222 E N 2.385 122.506 120.200 -0.131 0.000 2.437 222 E HA 0.092 4.441 4.350 -0.001 0.000 0.263 222 E C -1.937 174.614 176.600 -0.081 0.000 1.030 222 E CA -1.063 55.277 56.400 -0.099 0.000 0.934 222 E CB 0.449 30.091 29.700 -0.097 0.000 0.943 222 E HN 0.255 nan 8.360 nan 0.000 0.444 223 P HA -0.004 nan 4.420 nan 0.000 0.273 223 P C -0.276 176.988 177.300 -0.060 0.000 1.250 223 P CA -0.283 62.782 63.100 -0.059 0.000 0.793 223 P CB 0.520 32.178 31.700 -0.070 0.000 1.011 224 V N 1.909 121.799 119.914 -0.039 0.000 2.540 224 V HA -0.047 4.072 4.120 -0.001 0.000 0.297 224 V C 1.003 177.041 176.094 -0.093 0.000 1.024 224 V CA 0.530 62.827 62.300 -0.005 0.000 1.105 224 V CB -0.596 31.283 31.823 0.094 0.000 0.938 224 V HN 0.306 nan 8.190 nan 0.000 0.482 225 I N 5.162 125.713 120.570 -0.031 0.000 2.488 225 I HA 0.365 4.534 4.170 -0.001 0.000 0.299 225 I C -0.397 175.810 176.117 0.150 0.000 0.984 225 I CA -0.517 60.755 61.300 -0.046 0.000 1.250 225 I CB 1.389 39.371 38.000 -0.029 0.000 1.389 225 I HN 0.442 nan 8.210 nan 0.000 0.488 226 Y N 2.528 122.810 120.300 -0.030 0.000 2.335 226 Y HA 0.630 5.179 4.550 -0.001 0.000 0.338 226 Y C 0.853 176.714 175.900 -0.065 0.000 0.977 226 Y CA -0.827 57.253 58.100 -0.033 0.000 1.114 226 Y CB 1.145 39.579 38.460 -0.044 0.000 1.182 226 Y HN 0.864 nan 8.280 nan 0.000 0.463 227 G N 2.395 111.251 108.800 0.094 0.000 2.548 227 G HA2 -0.176 3.783 3.960 -0.001 0.000 0.208 227 G HA3 -0.176 3.783 3.960 -0.001 0.000 0.208 227 G C -0.825 174.049 174.900 -0.043 0.000 1.308 227 G CA -1.130 43.974 45.100 0.007 0.000 0.924 227 G HN 0.660 nan 8.290 nan 0.000 0.540 228 R N 0.707 121.147 120.500 -0.100 0.000 2.421 228 R HA 0.409 4.748 4.340 -0.001 0.000 0.305 228 R C 0.100 176.222 176.300 -0.295 0.000 1.039 228 R CA 0.290 56.240 56.100 -0.249 0.000 1.003 228 R CB 0.064 30.146 30.300 -0.362 0.000 0.959 228 R HN 0.671 nan 8.270 nan 0.000 0.427 229 N N 4.787 123.293 118.700 -0.324 0.000 2.564 229 N HA 0.093 4.832 4.740 -0.001 0.000 0.248 229 N C -0.434 174.860 175.510 -0.360 0.000 0.986 229 N CA -0.477 52.432 53.050 -0.235 0.000 0.921 229 N CB 0.310 38.710 38.487 -0.144 0.000 1.136 229 N HN 0.498 nan 8.380 nan 0.000 0.509 230 F N 1.742 121.627 119.950 -0.108 0.000 2.664 230 F HA 0.024 4.550 4.527 -0.001 0.000 0.297 230 F C 1.555 177.203 175.800 -0.253 0.000 1.164 230 F CA 0.464 58.393 58.000 -0.118 0.000 1.472 230 F CB -0.097 38.886 39.000 -0.029 0.000 1.108 230 F HN 0.493 nan 8.300 nan 0.000 0.596 231 N N 0.024 118.584 118.700 -0.233 0.000 2.291 231 N HA 0.160 4.899 4.740 -0.001 0.000 0.244 231 N C -0.747 174.362 175.510 -0.669 0.000 1.216 231 N CA 0.086 52.885 53.050 -0.419 0.000 0.879 231 N CB 0.299 38.779 38.487 -0.011 0.000 1.167 231 N HN 0.087 nan 8.380 nan 0.000 0.515 232 L N 1.307 122.116 121.223 -0.689 0.000 2.325 232 L HA 0.516 4.855 4.340 -0.001 0.000 0.281 232 L C -1.291 175.234 176.870 -0.575 0.000 1.004 232 L CA -0.694 53.872 54.840 -0.457 0.000 0.823 232 L CB 0.656 42.585 42.059 -0.217 0.000 1.236 232 L HN -0.043 nan 8.230 nan 0.000 0.415 233 F N 3.560 123.528 119.950 0.029 0.000 2.495 233 F HA 0.475 5.001 4.527 -0.001 0.000 0.327 233 F C 0.112 175.925 175.800 0.022 0.000 1.103 233 F CA -0.787 57.224 58.000 0.018 0.000 0.949 233 F CB 1.668 40.669 39.000 0.002 0.000 1.142 233 F HN 0.301 nan 8.300 nan 0.000 0.457 234 K N 2.015 122.528 120.400 0.188 0.000 2.208 234 K HA 0.856 5.175 4.320 -0.001 0.000 0.247 234 K C -1.845 174.836 176.600 0.134 0.000 0.953 234 K CA -1.015 55.347 56.287 0.124 0.000 0.837 234 K CB 2.552 35.095 32.500 0.072 0.000 1.131 234 K HN 0.562 nan 8.250 nan 0.000 0.431 235 L N 1.412 122.691 121.223 0.094 0.000 2.406 235 L HA 0.377 4.716 4.340 -0.001 0.000 0.272 235 L C -1.080 175.807 176.870 0.029 0.000 0.980 235 L CA -0.456 54.431 54.840 0.078 0.000 0.831 235 L CB 1.799 43.899 42.059 0.068 0.000 1.253 235 L HN 0.616 nan 8.230 nan 0.000 0.406 236 K N 5.673 126.078 120.400 0.007 0.000 2.249 236 K HA 0.390 4.709 4.320 -0.001 0.000 0.280 236 K C -2.379 174.073 176.600 -0.246 0.000 1.033 236 K CA -1.622 54.584 56.287 -0.137 0.000 0.946 236 K CB 0.940 33.266 32.500 -0.290 0.000 1.005 236 K HN 0.400 nan 8.250 nan 0.000 0.469 237 P HA -0.007 nan 4.420 nan 0.000 0.267 237 P C 0.306 177.311 177.300 -0.491 0.000 1.209 237 P CA 0.530 63.475 63.100 -0.259 0.000 0.763 237 P CB 0.602 32.256 31.700 -0.077 0.000 0.816 238 G N 3.663 112.325 108.800 -0.230 0.000 2.601 238 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.252 238 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.252 238 G C 0.440 175.219 174.900 -0.202 0.000 1.294 238 G CA 0.258 45.264 45.100 -0.156 0.000 0.912 238 G HN 0.578 nan 8.290 nan 0.000 0.574 239 T N -2.152 112.348 114.554 -0.089 0.000 3.251 239 T HA 0.345 4.694 4.350 -0.001 0.000 0.259 239 T C 0.936 175.639 174.700 0.006 0.000 0.998 239 T CA 0.875 62.980 62.100 0.008 0.000 0.905 239 T CB -0.491 68.429 68.868 0.086 0.000 1.067 239 T HN 1.098 nan 8.240 nan 0.000 0.569 240 H N 0.547 119.525 119.070 -0.155 0.000 2.966 240 H HA 0.220 4.775 4.556 -0.001 0.000 0.217 240 H C -0.626 174.583 175.328 -0.199 0.000 1.906 240 H CA -0.596 55.385 56.048 -0.112 0.000 1.351 240 H CB -0.509 29.216 29.762 -0.062 0.000 1.722 240 H HN 0.385 nan 8.280 nan 0.000 0.562 241 H N 2.050 121.235 119.070 0.192 0.000 2.481 241 H HA 0.222 4.777 4.556 -0.001 0.000 0.339 241 H C 0.669 176.151 175.328 0.255 0.000 1.131 241 H CA 0.011 56.170 56.048 0.185 0.000 1.301 241 H CB 2.001 31.849 29.762 0.143 0.000 1.476 241 H HN 0.598 nan 8.280 nan 0.000 0.529 242 T N 0.106 114.856 114.554 0.327 0.000 2.907 242 T HA 0.609 4.958 4.350 -0.001 0.000 0.290 242 T C -0.257 174.565 174.700 0.203 0.000 1.066 242 T CA -0.862 61.429 62.100 0.318 0.000 1.012 242 T CB 1.684 70.659 68.868 0.178 0.000 1.184 242 T HN 0.256 nan 8.240 nan 0.000 0.522 243 I N 1.026 121.608 120.570 0.020 0.000 2.730 243 I HA 0.417 4.587 4.170 -0.001 0.000 0.298 243 I C -1.205 174.613 176.117 -0.498 0.000 1.089 243 I CA -0.757 60.297 61.300 -0.409 0.000 1.041 243 I CB 2.308 39.758 38.000 -0.916 0.000 1.235 243 I HN 0.757 nan 8.210 nan 0.000 0.423 244 D N 5.247 125.356 120.400 -0.485 0.000 2.317 244 D HA 0.464 5.103 4.640 -0.001 0.000 0.234 244 D C -0.674 175.305 176.300 -0.534 0.000 1.112 244 D CA 0.182 53.972 54.000 -0.349 0.000 0.840 244 D CB 0.876 41.570 40.800 -0.177 0.000 1.078 244 D HN 0.030 nan 8.370 nan 0.000 0.486 245 F N 1.062 120.918 119.950 -0.156 0.000 2.470 245 F HA 0.467 4.993 4.527 -0.002 0.000 0.329 245 F C 0.587 176.320 175.800 -0.111 0.000 1.072 245 F CA -1.139 56.757 58.000 -0.174 0.000 0.989 245 F CB 1.373 40.239 39.000 -0.224 0.000 1.193 245 F HN 0.147 nan 8.300 nan 0.000 0.481 246 I N 3.385 124.016 120.570 0.102 0.000 2.385 246 I HA 0.336 4.505 4.170 -0.001 0.000 0.294 246 I C -0.735 175.407 176.117 0.041 0.000 0.988 246 I CA -0.661 60.669 61.300 0.051 0.000 1.265 246 I CB 0.580 38.594 38.000 0.022 0.000 1.388 246 I HN 0.270 nan 8.210 nan 0.000 0.480 247 I N 8.369 128.956 120.570 0.028 0.000 2.379 247 I HA 0.084 4.253 4.170 -0.001 0.000 0.290 247 I C 0.789 176.920 176.117 0.025 0.000 1.063 247 I CA 0.411 61.718 61.300 0.012 0.000 1.351 247 I CB 1.072 39.101 38.000 0.049 0.000 1.410 247 I HN 0.780 nan 8.210 nan 0.000 0.505 248 M N 3.497 123.104 119.600 0.011 0.000 2.371 248 M HA 0.127 4.606 4.480 -0.001 0.000 0.246 248 M C 0.089 176.404 176.300 0.025 0.000 1.103 248 M CA 0.436 55.747 55.300 0.019 0.000 1.010 248 M CB 0.286 32.891 32.600 0.009 0.000 1.457 248 M HN 0.471 nan 8.290 nan 0.000 0.486 249 S N -0.450 115.270 115.700 0.033 0.000 2.537 249 S HA 0.127 4.596 4.470 -0.001 0.000 0.271 249 S C 0.391 175.036 174.600 0.075 0.000 1.148 249 S CA -0.804 57.422 58.200 0.044 0.000 0.868 249 S CB 1.743 64.962 63.200 0.031 0.000 1.115 249 S HN 0.425 nan 8.310 nan 0.000 0.461 250 E N 0.694 120.943 120.200 0.081 0.000 2.338 250 E HA -0.173 4.176 4.350 -0.001 0.000 0.197 250 E C 0.332 177.004 176.600 0.121 0.000 1.007 250 E CA 1.663 58.132 56.400 0.116 0.000 0.849 250 E CB -0.594 29.169 29.700 0.105 0.000 0.774 250 E HN 0.705 nan 8.360 nan 0.000 0.506 251 D N 0.269 120.714 120.400 0.074 0.000 2.344 251 D HA 0.125 4.764 4.640 -0.001 0.000 0.242 251 D C 0.960 177.309 176.300 0.081 0.000 1.159 251 D CA 0.348 54.371 54.000 0.037 0.000 0.859 251 D CB 0.104 40.908 40.800 0.006 0.000 0.925 251 D HN 0.263 nan 8.370 nan 0.000 0.510 252 G N 0.186 109.094 108.800 0.179 0.000 2.273 252 G HA2 -0.300 3.660 3.960 -0.001 0.000 0.280 252 G HA3 -0.300 3.660 3.960 -0.001 0.000 0.280 252 G C 0.207 175.066 174.900 -0.068 0.000 1.047 252 G CA 0.280 45.433 45.100 0.087 0.000 0.869 252 G HN 0.401 nan 8.290 nan 0.000 0.502 253 T N 1.474 116.003 114.554 -0.041 0.000 2.738 253 T HA 0.444 4.793 4.350 -0.001 0.000 0.293 253 T C 1.276 175.914 174.700 -0.104 0.000 0.913 253 T CA 0.272 62.331 62.100 -0.068 0.000 1.103 253 T CB 0.472 69.322 68.868 -0.030 0.000 0.880 253 T HN 0.693 nan 8.240 nan 0.000 0.526 254 I N 0.925 121.382 120.570 -0.189 0.000 2.428 254 I HA 0.793 4.962 4.170 -0.001 0.000 0.289 254 I C 0.590 176.631 176.117 -0.127 0.000 1.019 254 I CA -0.726 60.440 61.300 -0.224 0.000 1.351 254 I CB 0.869 38.518 38.000 -0.586 0.000 1.412 254 I HN 0.561 nan 8.210 nan 0.000 0.513 255 G N 6.088 114.892 108.800 0.007 0.000 2.630 255 G HA2 0.721 4.680 3.960 -0.001 0.000 0.296 255 G HA3 0.721 4.680 3.960 -0.001 0.000 0.296 255 G C -1.017 173.930 174.900 0.079 0.000 1.285 255 G CA -0.693 44.421 45.100 0.024 0.000 0.958 255 G HN 0.504 nan 8.290 nan 0.000 0.479 256 I N 0.133 120.695 120.570 -0.013 0.000 2.689 256 I HA 0.386 4.555 4.170 -0.001 0.000 0.299 256 I C -1.153 174.987 176.117 0.038 0.000 1.059 256 I CA -0.798 60.461 61.300 -0.070 0.000 1.055 256 I CB 2.122 39.943 38.000 -0.297 0.000 1.243 256 I HN 0.420 nan 8.210 nan 0.000 0.425 257 F N 4.751 124.642 119.950 -0.098 0.000 2.427 257 F HA 0.238 4.764 4.527 -0.001 0.000 0.352 257 F C 0.415 176.189 175.800 -0.044 0.000 1.100 257 F CA -0.352 57.613 58.000 -0.059 0.000 1.191 257 F CB 0.458 39.426 39.000 -0.052 0.000 1.128 257 F HN 0.318 nan 8.300 nan 0.000 0.533 258 D N 8.576 128.612 120.400 -0.606 0.000 2.443 258 D HA 0.253 4.893 4.640 -0.001 0.000 0.221 258 D C -1.795 173.960 176.300 -0.908 0.000 1.097 258 D CA -2.423 51.256 54.000 -0.534 0.000 0.865 258 D CB 1.486 42.111 40.800 -0.292 0.000 1.034 258 D HN 0.272 nan 8.370 nan 0.000 0.511 259 P HA -0.129 nan 4.420 nan 0.000 0.225 259 P C 0.460 177.588 177.300 -0.287 0.000 1.148 259 P CA 0.901 63.671 63.100 -0.550 0.000 0.779 259 P CB 0.156 31.775 31.700 -0.136 0.000 0.780 260 N N -1.353 117.204 118.700 -0.239 0.000 2.220 260 N HA 0.071 4.810 4.740 -0.001 0.000 0.195 260 N C 1.638 177.073 175.510 -0.126 0.000 1.123 260 N CA -0.108 52.860 53.050 -0.136 0.000 0.874 260 N CB -0.612 37.823 38.487 -0.086 0.000 0.995 260 N HN 0.063 nan 8.380 nan 0.000 0.498 261 L N -0.318 120.796 121.223 -0.181 0.000 2.354 261 L HA 0.274 4.614 4.340 -0.001 0.000 0.212 261 L C 0.491 177.288 176.870 -0.122 0.000 1.091 261 L CA -0.100 54.665 54.840 -0.126 0.000 0.828 261 L CB -0.121 41.866 42.059 -0.120 0.000 0.973 261 L HN 0.122 nan 8.230 nan 0.000 0.461 262 R N 0.982 121.332 120.500 -0.250 0.000 3.332 262 R HA -0.136 4.203 4.340 -0.001 0.000 0.263 262 R C -0.732 175.611 176.300 0.072 0.000 1.053 262 R CA 0.603 56.651 56.100 -0.087 0.000 0.705 262 R CB -1.299 29.073 30.300 0.120 0.000 1.166 262 R HN 0.310 nan 8.270 nan 0.000 0.427 263 K N 0.336 120.689 120.400 -0.079 0.000 2.501 263 K HA 0.314 4.633 4.320 -0.001 0.000 0.252 263 K C -0.685 175.936 176.600 0.035 0.000 0.934 263 K CA -1.036 55.274 56.287 0.038 0.000 0.797 263 K CB 1.550 34.043 32.500 -0.012 0.000 1.270 263 K HN 0.007 nan 8.250 nan 0.000 0.431 264 N N 1.274 120.060 118.700 0.143 0.000 2.530 264 N HA 0.273 5.012 4.740 -0.001 0.000 0.277 264 N C -0.772 174.762 175.510 0.040 0.000 1.168 264 N CA -0.185 52.947 53.050 0.137 0.000 0.979 264 N CB 1.569 40.141 38.487 0.141 0.000 1.141 264 N HN 0.143 nan 8.380 nan 0.000 0.459 265 V N 3.052 122.970 119.914 0.007 0.000 2.540 265 V HA 0.354 4.473 4.120 -0.001 0.000 0.302 265 V C -2.225 173.856 176.094 -0.022 0.000 1.035 265 V CA -1.884 60.407 62.300 -0.014 0.000 0.873 265 V CB 1.972 33.775 31.823 -0.033 0.000 0.992 265 V HN 0.524 nan 8.190 nan 0.000 0.428 266 P HA 0.203 nan 4.420 nan 0.000 0.267 266 P C 0.186 177.469 177.300 -0.028 0.000 1.205 266 P CA 0.345 63.431 63.100 -0.023 0.000 0.765 266 P CB 1.182 32.876 31.700 -0.010 0.000 0.828 267 V N 1.894 121.776 119.914 -0.054 0.000 3.426 267 V HA 0.446 4.565 4.120 -0.001 0.000 0.271 267 V C 0.697 176.803 176.094 0.020 0.000 1.530 267 V CA 1.089 63.371 62.300 -0.030 0.000 1.021 267 V CB 0.659 32.388 31.823 -0.157 0.000 0.824 267 V HN 0.828 nan 8.190 nan 0.000 0.432 268 G N -0.234 108.538 108.800 -0.047 0.000 2.428 268 G HA2 0.552 4.511 3.960 -0.001 0.000 0.305 268 G HA3 0.552 4.511 3.960 -0.001 0.000 0.305 268 G C -1.664 173.187 174.900 -0.082 0.000 1.260 268 G CA -0.414 44.671 45.100 -0.024 0.000 0.853 268 G HN 0.021 nan 8.290 nan 0.000 0.480 269 K N -0.504 119.849 120.400 -0.079 0.000 2.569 269 K HA 0.533 4.852 4.320 -0.001 0.000 0.259 269 K C -1.460 175.100 176.600 -0.067 0.000 0.932 269 K CA -0.600 55.642 56.287 -0.075 0.000 0.833 269 K CB 1.774 34.256 32.500 -0.031 0.000 1.340 269 K HN 0.449 nan 8.250 nan 0.000 0.429 270 L N 2.152 123.324 121.223 -0.087 0.000 2.344 270 L HA 0.435 4.775 4.340 -0.001 0.000 0.272 270 L C -0.333 176.601 176.870 0.107 0.000 1.035 270 L CA -0.907 53.919 54.840 -0.023 0.000 0.807 270 L CB 1.506 43.438 42.059 -0.211 0.000 1.237 270 L HN 0.583 nan 8.230 nan 0.000 0.442 271 D N 2.162 122.636 120.400 0.124 0.000 2.365 271 D HA 0.484 5.123 4.640 -0.001 0.000 0.237 271 D C 0.200 176.555 176.300 0.091 0.000 1.190 271 D CA 0.437 54.479 54.000 0.069 0.000 0.867 271 D CB 1.461 42.276 40.800 0.026 0.000 1.050 271 D HN 0.746 nan 8.370 nan 0.000 0.491 272 G N 1.623 110.385 108.800 -0.064 0.000 2.359 272 G HA2 0.052 4.011 3.960 -0.001 0.000 0.293 272 G HA3 0.052 4.011 3.960 -0.001 0.000 0.293 272 G C -1.921 172.591 174.900 -0.647 0.000 1.300 272 G CA -0.976 43.895 45.100 -0.382 0.000 0.888 272 G HN 0.282 nan 8.290 nan 0.000 0.541 273 Y N -0.324 119.627 120.300 -0.582 0.000 2.342 273 Y HA 0.760 5.309 4.550 -0.001 0.000 0.334 273 Y C -0.207 175.304 175.900 -0.648 0.000 1.067 273 Y CA -0.210 57.653 58.100 -0.394 0.000 1.128 273 Y CB 1.842 40.153 38.460 -0.247 0.000 1.200 273 Y HN 0.547 nan 8.280 nan 0.000 0.464 274 Y N 0.365 120.714 120.300 0.082 0.000 2.562 274 Y HA 0.246 4.795 4.550 -0.002 0.000 0.345 274 Y C -0.527 175.404 175.900 0.051 0.000 1.045 274 Y CA -1.570 56.553 58.100 0.040 0.000 1.028 274 Y CB 1.650 40.119 38.460 0.015 0.000 1.297 274 Y HN 0.533 nan 8.280 nan 0.000 0.463 275 N N 2.188 121.010 118.700 0.203 0.000 2.408 275 N HA 0.109 4.848 4.740 -0.001 0.000 0.257 275 N C -0.696 174.887 175.510 0.122 0.000 1.064 275 N CA -0.544 52.583 53.050 0.129 0.000 0.952 275 N CB 0.562 39.108 38.487 0.098 0.000 1.093 275 N HN 0.569 nan 8.380 nan 0.000 0.490 276 K N 3.047 123.504 120.400 0.095 0.000 2.484 276 K HA 0.170 4.489 4.320 -0.001 0.000 0.280 276 K C 0.899 177.533 176.600 0.058 0.000 1.013 276 K CA 1.069 57.400 56.287 0.072 0.000 1.029 276 K CB -0.082 32.452 32.500 0.057 0.000 0.902 276 K HN 0.781 nan 8.250 nan 0.000 0.481 277 G N 2.196 111.025 108.800 0.049 0.000 2.213 277 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.236 277 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.236 277 G C -0.021 174.902 174.900 0.038 0.000 0.991 277 G CA 0.209 45.330 45.100 0.034 0.000 0.629 277 G HN 0.667 nan 8.290 nan 0.000 0.517 278 S N 0.702 116.440 115.700 0.062 0.000 2.608 278 S HA 0.650 5.119 4.470 -0.001 0.000 0.261 278 S C 0.337 174.975 174.600 0.063 0.000 1.314 278 S CA -0.026 58.217 58.200 0.071 0.000 0.992 278 S CB 1.012 64.282 63.200 0.117 0.000 0.935 278 S HN 0.342 nan 8.310 nan 0.000 0.564 279 I N 2.436 123.043 120.570 0.061 0.000 2.362 279 I HA 0.360 4.529 4.170 -0.001 0.000 0.289 279 I C -0.203 175.962 176.117 0.081 0.000 0.994 279 I CA -0.802 60.526 61.300 0.047 0.000 1.158 279 I CB 0.854 38.858 38.000 0.006 0.000 1.315 279 I HN 0.391 nan 8.210 nan 0.000 0.451 280 V N 2.775 122.749 119.914 0.100 0.000 2.555 280 V HA 0.565 4.684 4.120 -0.001 0.000 0.302 280 V C -0.099 176.039 176.094 0.073 0.000 1.038 280 V CA -0.813 61.561 62.300 0.123 0.000 0.887 280 V CB 2.136 34.085 31.823 0.210 0.000 0.991 280 V HN 0.829 nan 8.190 nan 0.000 0.434 281 E N 2.866 123.058 120.200 -0.013 0.000 2.130 281 E HA 0.471 4.820 4.350 -0.001 0.000 0.284 281 E C -1.121 175.496 176.600 0.028 0.000 1.018 281 E CA -0.407 55.989 56.400 -0.008 0.000 0.817 281 E CB 1.091 30.767 29.700 -0.041 0.000 1.078 281 E HN 0.946 nan 8.360 nan 0.000 0.396 282 C N 3.183 122.607 119.300 0.207 0.000 2.562 282 C HA 0.847 5.306 4.460 -0.001 0.000 0.332 282 C C 0.515 175.875 174.990 0.615 0.000 1.201 282 C CA -0.627 58.631 59.018 0.400 0.000 1.803 282 C CB 1.202 29.295 27.740 0.589 0.000 2.328 282 C HN 0.856 nan 8.230 nan 0.000 0.500 283 G N -0.080 109.086 108.800 0.609 0.000 2.498 283 G HA2 0.683 4.642 3.960 -0.001 0.000 0.312 283 G HA3 0.683 4.642 3.960 -0.001 0.000 0.312 283 G C -1.613 173.483 174.900 0.326 0.000 1.230 283 G CA -0.277 45.140 45.100 0.529 0.000 0.968 283 G HN 0.608 nan 8.290 nan 0.000 0.481 284 F N 1.194 120.952 119.950 -0.320 0.000 2.421 284 F HA 0.703 5.229 4.527 -0.002 0.000 0.337 284 F C 0.131 175.750 175.800 -0.302 0.000 1.105 284 F CA -0.531 57.021 58.000 -0.748 0.000 1.049 284 F CB 1.754 40.062 39.000 -1.153 0.000 1.139 284 F HN 0.659 nan 8.300 nan 0.000 0.479 285 A N 4.411 126.872 122.820 -0.597 0.000 2.465 285 A HA 0.409 4.728 4.320 -0.001 0.000 0.292 285 A C -0.975 176.282 177.584 -0.546 0.000 1.041 285 A CA -0.690 51.133 52.037 -0.357 0.000 0.718 285 A CB 0.582 19.487 19.000 -0.157 0.000 1.266 285 A HN 0.837 nan 8.150 nan 0.000 0.403 286 D N 1.889 122.050 120.400 -0.398 0.000 2.740 286 D HA -0.219 4.420 4.640 -0.001 0.000 0.231 286 D C 1.247 177.296 176.300 -0.419 0.000 1.194 286 D CA 2.610 56.431 54.000 -0.298 0.000 0.673 286 D CB -0.999 39.702 40.800 -0.165 0.000 0.995 286 D HN 2.110 nan 8.370 nan 0.000 0.411 287 G N -0.740 107.630 108.800 -0.717 0.000 2.299 287 G HA2 -0.322 3.637 3.960 -0.001 0.000 0.237 287 G HA3 -0.322 3.637 3.960 -0.001 0.000 0.237 287 G C 0.516 175.014 174.900 -0.669 0.000 1.027 287 G CA 1.024 45.829 45.100 -0.492 0.000 0.619 287 G HN 1.023 nan 8.290 nan 0.000 0.513 288 T N -2.492 111.594 114.554 -0.780 0.000 2.930 288 T HA 0.597 4.946 4.350 -0.001 0.000 0.290 288 T C -0.372 173.969 174.700 -0.598 0.000 1.052 288 T CA -0.703 61.123 62.100 -0.456 0.000 1.017 288 T CB 1.937 70.694 68.868 -0.185 0.000 1.137 288 T HN 0.411 nan 8.240 nan 0.000 0.511 289 W N 1.398 122.647 121.300 -0.084 0.000 2.272 289 W HA 0.542 5.201 4.660 -0.002 0.000 0.318 289 W C 0.409 176.925 176.519 -0.004 0.000 1.255 289 W CA -0.559 56.809 57.345 0.039 0.000 1.200 289 W CB 0.939 30.417 29.460 0.029 0.000 1.170 289 W HN 0.274 nan 8.180 nan 0.000 0.549 290 K N 3.338 123.905 120.400 0.279 0.000 2.270 290 K HA 0.195 4.515 4.320 -0.001 0.000 0.255 290 K C -1.105 175.662 176.600 0.279 0.000 0.936 290 K CA -1.478 54.936 56.287 0.212 0.000 0.809 290 K CB 1.338 33.913 32.500 0.126 0.000 1.131 290 K HN 0.457 nan 8.250 nan 0.000 0.427 291 Y N 2.729 123.128 120.300 0.165 0.000 2.620 291 Y HA -0.053 4.496 4.550 -0.002 0.000 0.330 291 Y C 0.776 176.775 175.900 0.165 0.000 1.186 291 Y CA 0.772 58.978 58.100 0.176 0.000 1.467 291 Y CB 0.283 38.883 38.460 0.234 0.000 1.262 291 Y HN 0.619 nan 8.280 nan 0.000 0.550 292 I N 2.922 123.248 120.570 -0.407 0.000 3.518 292 I HA 0.057 4.226 4.170 -0.001 0.000 0.260 292 I C -0.312 175.460 176.117 -0.575 0.000 1.148 292 I CA 0.024 61.139 61.300 -0.307 0.000 1.440 292 I CB 0.334 38.274 38.000 -0.101 0.000 1.485 292 I HN 0.630 nan 8.210 nan 0.000 0.456 293 Q N 0.649 120.048 119.800 -0.668 0.000 2.391 293 Q HA 0.543 4.882 4.340 -0.001 0.000 0.279 293 Q C -0.739 175.091 176.000 -0.283 0.000 1.028 293 Q CA -0.991 54.536 55.803 -0.460 0.000 0.836 293 Q CB 1.812 30.471 28.738 -0.131 0.000 1.414 293 Q HN 0.099 nan 8.270 nan 0.000 0.397 294 G N 1.586 110.434 108.800 0.080 0.000 2.467 294 G HA2 0.435 4.394 3.960 -0.001 0.000 0.257 294 G HA3 0.435 4.394 3.960 -0.001 0.000 0.257 294 G C -0.555 174.400 174.900 0.093 0.000 1.227 294 G CA -0.623 44.598 45.100 0.202 0.000 0.835 294 G HN 0.345 nan 8.290 nan 0.000 0.556 295 R N 1.924 122.468 120.500 0.072 0.000 2.275 295 R HA 0.291 4.630 4.340 -0.001 0.000 0.326 295 R C 0.609 176.934 176.300 0.043 0.000 0.973 295 R CA -0.504 55.619 56.100 0.039 0.000 0.854 295 R CB 1.245 31.553 30.300 0.014 0.000 1.156 295 R HN 0.476 nan 8.270 nan 0.000 0.487 296 S N 1.063 116.789 115.700 0.043 0.000 2.489 296 S HA -0.110 4.359 4.470 -0.001 0.000 0.228 296 S C 1.076 175.690 174.600 0.024 0.000 0.995 296 S CA 0.806 59.029 58.200 0.038 0.000 0.934 296 S CB 0.117 63.341 63.200 0.041 0.000 0.771 296 S HN 0.613 nan 8.310 nan 0.000 0.522 297 D N 0.984 121.395 120.400 0.018 0.000 2.363 297 D HA -0.003 4.637 4.640 -0.001 0.000 0.226 297 D C 0.337 176.638 176.300 0.001 0.000 1.020 297 D CA 0.415 54.422 54.000 0.011 0.000 0.892 297 D CB 0.110 40.917 40.800 0.011 0.000 0.900 297 D HN 0.117 nan 8.370 nan 0.000 0.531 298 K N 0.557 120.955 120.400 -0.004 0.000 2.385 298 K HA 0.247 4.566 4.320 -0.001 0.000 0.248 298 K C 0.393 176.976 176.600 -0.027 0.000 0.955 298 K CA -0.542 55.733 56.287 -0.021 0.000 0.816 298 K CB 1.699 34.182 32.500 -0.028 0.000 1.250 298 K HN 0.051 nan 8.250 nan 0.000 0.434 299 N N 0.502 119.172 118.700 -0.050 0.000 2.241 299 N HA 0.022 4.762 4.740 -0.001 0.000 0.238 299 N C -0.611 174.834 175.510 -0.109 0.000 1.244 299 N CA -0.248 52.765 53.050 -0.060 0.000 0.880 299 N CB 1.130 39.584 38.487 -0.055 0.000 1.179 299 N HN 0.476 nan 8.380 nan 0.000 0.513 300 Q N 0.865 120.588 119.800 -0.129 0.000 2.309 300 Q HA 0.661 5.000 4.340 -0.001 0.000 0.273 300 Q C -1.446 174.459 176.000 -0.159 0.000 1.040 300 Q CA -0.518 55.153 55.803 -0.219 0.000 0.834 300 Q CB 2.433 31.004 28.738 -0.278 0.000 1.345 300 Q HN 0.293 nan 8.270 nan 0.000 0.414 301 A N 2.917 125.650 122.820 -0.145 0.000 2.296 301 A HA 0.462 4.781 4.320 -0.001 0.000 0.264 301 A C -0.163 177.368 177.584 -0.087 0.000 1.097 301 A CA -0.398 51.573 52.037 -0.111 0.000 0.811 301 A CB 0.200 19.159 19.000 -0.069 0.000 1.072 301 A HN 0.821 nan 8.150 nan 0.000 0.495 302 N N 1.000 119.616 118.700 -0.140 0.000 2.416 302 N HA 0.110 4.849 4.740 -0.001 0.000 0.246 302 N C -0.237 175.265 175.510 -0.013 0.000 1.260 302 N CA 0.076 53.070 53.050 -0.093 0.000 0.897 302 N CB 0.447 38.829 38.487 -0.176 0.000 1.110 302 N HN 0.762 nan 8.380 nan 0.000 0.439 303 D N -0.239 120.191 120.400 0.051 0.000 2.383 303 D HA 0.076 4.715 4.640 -0.001 0.000 0.248 303 D C 1.142 177.464 176.300 0.036 0.000 1.170 303 D CA -0.378 53.667 54.000 0.075 0.000 0.977 303 D CB 0.814 41.665 40.800 0.085 0.000 1.120 303 D HN 0.559 nan 8.370 nan 0.000 0.481 304 R N -0.136 120.376 120.500 0.020 0.000 2.083 304 R HA -0.156 4.184 4.340 -0.001 0.000 0.237 304 R C 2.041 178.415 176.300 0.123 0.000 1.137 304 R CA 0.628 56.775 56.100 0.077 0.000 0.951 304 R CB -0.819 29.510 30.300 0.049 0.000 0.851 304 R HN 0.279 nan 8.270 nan 0.000 0.434 305 L N 1.580 122.841 121.223 0.064 0.000 1.997 305 L HA -0.196 4.143 4.340 -0.001 0.000 0.216 305 L C 2.404 179.308 176.870 0.057 0.000 1.074 305 L CA 2.416 57.289 54.840 0.055 0.000 0.763 305 L CB -1.546 40.535 42.059 0.036 0.000 0.890 305 L HN 0.399 nan 8.230 nan 0.000 0.434 306 T N -1.510 113.077 114.554 0.055 0.000 2.746 306 T HA -0.240 4.109 4.350 -0.001 0.000 0.267 306 T C 1.697 176.435 174.700 0.063 0.000 1.039 306 T CA 1.473 63.598 62.100 0.041 0.000 1.142 306 T CB -0.419 68.462 68.868 0.020 0.000 0.866 306 T HN 0.329 nan 8.240 nan 0.000 0.444 307 Y N 1.980 122.246 120.300 -0.056 0.000 2.133 307 Y HA -0.115 4.434 4.550 -0.002 0.000 0.287 307 Y C 2.332 178.238 175.900 0.011 0.000 1.134 307 Y CA 1.461 59.535 58.100 -0.042 0.000 1.133 307 Y CB -0.419 38.009 38.460 -0.053 0.000 0.987 307 Y HN 0.238 nan 8.280 nan 0.000 0.502 308 E N -0.131 120.059 120.200 -0.017 0.000 2.070 308 E HA -0.277 4.072 4.350 -0.001 0.000 0.197 308 E C 2.125 178.647 176.600 -0.131 0.000 1.004 308 E CA 1.674 58.008 56.400 -0.110 0.000 0.805 308 E CB -0.163 29.540 29.700 0.004 0.000 0.744 308 E HN 0.154 nan 8.360 nan 0.000 0.451 309 K N 0.100 120.457 120.400 -0.071 0.000 2.097 309 K HA -0.049 4.270 4.320 -0.001 0.000 0.205 309 K C 2.042 178.558 176.600 -0.139 0.000 1.050 309 K CA 1.336 57.578 56.287 -0.075 0.000 0.938 309 K CB -0.384 32.101 32.500 -0.026 0.000 0.718 309 K HN 0.000 nan 8.250 nan 0.000 0.442 310 T N 1.056 115.524 114.554 -0.143 0.000 2.867 310 T HA -0.031 4.318 4.350 -0.001 0.000 0.268 310 T C 1.633 176.187 174.700 -0.244 0.000 1.057 310 T CA 0.981 62.967 62.100 -0.190 0.000 1.136 310 T CB -0.099 68.752 68.868 -0.028 0.000 0.874 310 T HN 0.096 nan 8.240 nan 0.000 0.466 311 L N 0.394 121.454 121.223 -0.271 0.000 2.046 311 L HA -0.025 4.314 4.340 -0.001 0.000 0.208 311 L C 2.448 179.141 176.870 -0.294 0.000 1.077 311 L CA 1.047 55.678 54.840 -0.348 0.000 0.747 311 L CB -0.501 41.305 42.059 -0.421 0.000 0.896 311 L HN 0.251 nan 8.230 nan 0.000 0.432 312 L N 0.033 121.120 121.223 -0.225 0.000 2.042 312 L HA -0.272 4.067 4.340 -0.001 0.000 0.210 312 L C 2.059 178.823 176.870 -0.178 0.000 1.076 312 L CA 1.857 56.594 54.840 -0.173 0.000 0.749 312 L CB -0.268 41.714 42.059 -0.128 0.000 0.893 312 L HN 0.364 nan 8.230 nan 0.000 0.432 313 N N -0.597 117.965 118.700 -0.230 0.000 2.270 313 N HA -0.129 4.610 4.740 -0.001 0.000 0.181 313 N C 1.841 177.231 175.510 -0.201 0.000 1.016 313 N CA 1.121 54.021 53.050 -0.249 0.000 0.870 313 N CB -0.045 38.158 38.487 -0.474 0.000 0.979 313 N HN 0.306 nan 8.380 nan 0.000 0.431 314 I N 1.178 121.607 120.570 -0.234 0.000 2.202 314 I HA -0.252 3.917 4.170 -0.001 0.000 0.242 314 I C 2.537 178.587 176.117 -0.112 0.000 1.091 314 I CA 1.184 62.403 61.300 -0.134 0.000 1.368 314 I CB -0.091 37.746 38.000 -0.272 0.000 1.058 314 I HN 0.198 nan 8.210 nan 0.000 0.410 315 E N 0.948 121.048 120.200 -0.167 0.000 2.038 315 E HA -0.270 4.079 4.350 -0.001 0.000 0.195 315 E C 2.068 178.624 176.600 -0.073 0.000 1.000 315 E CA 1.610 57.941 56.400 -0.116 0.000 0.803 315 E CB 0.007 29.625 29.700 -0.136 0.000 0.750 315 E HN 0.426 nan 8.360 nan 0.000 0.448 316 E N 0.127 120.278 120.200 -0.082 0.000 2.153 316 E HA -0.200 4.149 4.350 -0.001 0.000 0.194 316 E C 0.525 177.110 176.600 -0.026 0.000 0.988 316 E CA 0.705 57.066 56.400 -0.065 0.000 0.811 316 E CB -0.182 29.464 29.700 -0.089 0.000 0.746 316 E HN 0.242 nan 8.360 nan 0.000 0.466 317 N N 0.679 119.378 118.700 -0.002 0.000 2.714 317 N HA -0.198 4.541 4.740 -0.001 0.000 0.253 317 N C -0.960 174.577 175.510 0.045 0.000 1.024 317 N CA 0.329 53.397 53.050 0.030 0.000 0.726 317 N CB -1.622 36.879 38.487 0.024 0.000 0.908 317 N HN 0.143 nan 8.380 nan 0.000 0.542 318 I N 0.289 120.898 120.570 0.064 0.000 2.588 318 I HA 0.136 4.305 4.170 -0.001 0.000 0.283 318 I C 1.377 177.538 176.117 0.074 0.000 1.119 318 I CA 0.193 61.558 61.300 0.108 0.000 1.419 318 I CB 0.816 38.914 38.000 0.163 0.000 1.394 318 I HN 0.423 nan 8.210 nan 0.000 0.562 319 T N 2.273 116.862 114.554 0.058 0.000 2.926 319 T HA 0.520 4.869 4.350 -0.001 0.000 0.289 319 T C 0.955 175.664 174.700 0.016 0.000 1.054 319 T CA -0.803 61.310 62.100 0.022 0.000 1.015 319 T CB 1.742 70.619 68.868 0.014 0.000 1.167 319 T HN 0.417 nan 8.240 nan 0.000 0.526 320 I N 0.362 120.933 120.570 0.002 0.000 2.394 320 I HA -0.097 4.073 4.170 -0.001 0.000 0.251 320 I C 1.869 177.988 176.117 0.003 0.000 1.136 320 I CA 1.127 62.430 61.300 0.005 0.000 1.425 320 I CB -0.210 37.791 38.000 0.002 0.000 1.079 320 I HN 0.706 nan 8.210 nan 0.000 0.425 321 D N 0.500 120.901 120.400 0.000 0.000 2.162 321 D HA -0.152 4.487 4.640 -0.001 0.000 0.203 321 D C 1.944 178.233 176.300 -0.020 0.000 0.967 321 D CA 0.856 54.854 54.000 -0.004 0.000 0.840 321 D CB -0.030 40.769 40.800 -0.002 0.000 0.972 321 D HN 0.389 nan 8.370 nan 0.000 0.482 322 E N 0.799 120.987 120.200 -0.020 0.000 2.023 322 E HA -0.160 4.189 4.350 -0.001 0.000 0.196 322 E C 2.209 178.740 176.600 -0.115 0.000 1.003 322 E CA 0.450 56.823 56.400 -0.045 0.000 0.809 322 E CB -0.063 29.638 29.700 0.002 0.000 0.755 322 E HN 0.115 nan 8.360 nan 0.000 0.449 323 L N 1.205 122.368 121.223 -0.101 0.000 1.970 323 L HA -0.202 4.137 4.340 -0.001 0.000 0.212 323 L C 2.210 179.063 176.870 -0.028 0.000 1.071 323 L CA 1.674 56.428 54.840 -0.143 0.000 0.751 323 L CB -0.810 41.217 42.059 -0.054 0.000 0.889 323 L HN 0.274 nan 8.230 nan 0.000 0.432 324 L N -0.255 120.987 121.223 0.031 0.000 2.633 324 L HA -0.142 4.198 4.340 -0.001 0.000 0.235 324 L C 1.333 178.243 176.870 0.066 0.000 1.163 324 L CA 0.347 55.251 54.840 0.107 0.000 0.859 324 L CB -0.527 41.575 42.059 0.072 0.000 0.973 324 L HN 0.295 nan 8.230 nan 0.000 0.451 325 D N -0.505 119.867 120.400 -0.046 0.000 2.389 325 D HA 0.074 4.713 4.640 -0.001 0.000 0.206 325 D C 2.084 178.245 176.300 -0.231 0.000 1.055 325 D CA 0.274 54.218 54.000 -0.094 0.000 0.856 325 D CB 0.383 41.130 40.800 -0.089 0.000 0.957 325 D HN 0.234 nan 8.370 nan 0.000 0.509 326 L N -0.158 120.807 121.223 -0.430 0.000 2.642 326 L HA -0.011 4.328 4.340 -0.001 0.000 0.236 326 L C 0.047 176.164 176.870 -1.256 0.000 1.169 326 L CA 0.674 54.996 54.840 -0.864 0.000 0.851 326 L CB -0.241 41.108 42.059 -1.185 0.000 0.968 326 L HN -0.106 nan 8.230 nan 0.000 0.453 327 F N 0.000 119.905 119.950 -0.075 0.000 2.286 327 F HA 0.000 4.526 4.527 -0.001 0.000 0.279 327 F CA 0.000 57.976 58.000 -0.040 0.000 1.383 327 F CB 0.000 38.983 39.000 -0.028 0.000 1.145 327 F HN 0.000 nan 8.300 nan 0.000 0.574