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 3dup_1_B DATA FIRST_RESID 1 DATA SEQUENCE LSFLKHVQDC NTHDLSNFVR FVIEGRRVGW VRKALAQRLK AHGRVFDVTR DATA SEQUENCE DAVLLSASLR TPQSRTRAVA DVVDRLADEG VVPAPRGELY RVNQSWGEPT DATA SEQUENCE LXLLDRAVVP TFGVRAYGVH LNGYVGAGAD LHLWIGRRSP DKSVAPGKLD DATA SEQUENCE NXVAGGQPAD LSLRQNLIKE CAEEADLPEA LARQAIPVGA ITYCXESPAG DATA SEQUENCE IKPDTLFLYD LALPEDFRPH NTDGEXADFX LWPAAKVVEA VRTTEAFKFN DATA SEQUENCE VNLTVIDFAI RHGLIDPDNE PDYQEILAGL RG 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.738 176.870 -0.220 0.000 1.165 1 L CA 0.000 54.754 54.840 -0.143 0.000 0.813 1 L CB 0.000 42.002 42.059 -0.096 0.000 0.961 2 S N -1.215 114.358 115.700 -0.212 0.000 2.568 2 S HA 0.719 5.189 4.470 -0.000 0.000 0.302 2 S C -0.239 174.218 174.600 -0.238 0.000 1.082 2 S CA -0.509 57.571 58.200 -0.199 0.000 1.009 2 S CB 1.176 64.342 63.200 -0.056 0.000 1.069 2 S HN 0.256 nan 8.310 nan 0.000 0.500 3 F N 2.240 122.201 119.950 0.019 0.000 2.780 3 F HA 0.206 4.732 4.527 -0.000 0.000 0.299 3 F C 1.651 177.468 175.800 0.028 0.000 1.146 3 F CA -0.045 57.985 58.000 0.050 0.000 1.428 3 F CB -0.224 38.810 39.000 0.056 0.000 1.115 3 F HN 0.499 nan 8.300 nan 0.000 0.583 4 L N 0.905 122.218 121.223 0.149 0.000 2.083 4 L HA -0.201 4.139 4.340 -0.000 0.000 0.209 4 L C 2.447 179.347 176.870 0.050 0.000 1.083 4 L CA 1.851 56.745 54.840 0.089 0.000 0.752 4 L CB -0.717 41.371 42.059 0.049 0.000 0.899 4 L HN 0.046 nan 8.230 nan 0.000 0.433 5 K N -1.455 118.937 120.400 -0.013 0.000 2.063 5 K HA -0.234 4.086 4.320 -0.000 0.000 0.208 5 K C 2.207 178.799 176.600 -0.014 0.000 1.048 5 K CA 1.729 57.981 56.287 -0.059 0.000 0.928 5 K CB -0.290 32.121 32.500 -0.149 0.000 0.713 5 K HN 0.467 nan 8.250 nan 0.000 0.442 6 H N -0.376 118.733 119.070 0.065 0.000 2.353 6 H HA -0.078 4.478 4.556 0.000 0.000 0.300 6 H C 2.124 177.470 175.328 0.030 0.000 1.090 6 H CA 1.726 57.811 56.048 0.062 0.000 1.327 6 H CB -0.244 29.575 29.762 0.096 0.000 1.383 6 H HN 0.063 nan 8.280 nan 0.000 0.508 7 V N 1.067 121.077 119.914 0.161 0.000 2.358 7 V HA -0.228 3.892 4.120 -0.000 0.000 0.246 7 V C 2.383 178.512 176.094 0.059 0.000 1.047 7 V CA 1.609 63.958 62.300 0.081 0.000 1.035 7 V CB -0.447 31.413 31.823 0.062 0.000 0.658 7 V HN 0.391 nan 8.190 nan 0.000 0.452 8 Q N -0.445 119.384 119.800 0.049 0.000 2.119 8 Q HA -0.213 4.127 4.340 -0.000 0.000 0.201 8 Q C 2.063 178.077 176.000 0.023 0.000 0.972 8 Q CA 1.598 57.417 55.803 0.027 0.000 0.847 8 Q CB -0.254 28.489 28.738 0.008 0.000 0.903 8 Q HN 0.596 nan 8.270 nan 0.000 0.433 9 D N 0.231 120.651 120.400 0.033 0.000 2.116 9 D HA -0.167 4.473 4.640 -0.000 0.000 0.193 9 D C 1.661 177.970 176.300 0.014 0.000 0.998 9 D CA 1.025 55.041 54.000 0.028 0.000 0.836 9 D CB -0.328 40.512 40.800 0.067 0.000 0.951 9 D HN 0.280 nan 8.370 nan 0.000 0.449 10 C N 0.711 120.018 119.300 0.011 0.000 2.491 10 C HA 0.053 4.513 4.460 -0.000 0.000 0.277 10 C C 1.485 176.532 174.990 0.094 0.000 1.455 10 C CA -0.015 58.975 59.018 -0.047 0.000 1.758 10 C CB -0.947 26.656 27.740 -0.229 0.000 1.745 10 C HN 0.267 nan 8.230 nan 0.000 0.558 11 N N -0.078 118.685 118.700 0.106 0.000 2.235 11 N HA 0.046 4.786 4.740 -0.000 0.000 0.231 11 N C -0.400 175.180 175.510 0.116 0.000 1.177 11 N CA 0.183 53.335 53.050 0.171 0.000 0.874 11 N CB 0.607 39.175 38.487 0.135 0.000 1.097 11 N HN 0.353 nan 8.380 nan 0.000 0.518 12 T N 2.436 117.025 114.554 0.059 0.000 2.729 12 T HA 0.195 4.545 4.350 -0.000 0.000 0.296 12 T C -0.123 174.579 174.700 0.004 0.000 0.928 12 T CA -0.072 62.003 62.100 -0.041 0.000 1.045 12 T CB 0.323 69.171 68.868 -0.034 0.000 0.902 12 T HN 0.280 nan 8.240 nan 0.000 0.500 13 H N 1.081 120.107 119.070 -0.073 0.000 3.037 13 H HA 0.555 5.111 4.556 0.000 0.000 0.355 13 H C -1.964 173.288 175.328 -0.126 0.000 1.263 13 H CA -1.025 54.949 56.048 -0.122 0.000 1.129 13 H CB 1.995 31.642 29.762 -0.193 0.000 1.861 13 H HN 0.398 nan 8.280 nan 0.000 0.546 14 D N 2.285 122.674 120.400 -0.018 0.000 2.476 14 D HA 0.207 4.847 4.640 -0.000 0.000 0.251 14 D C 0.253 176.554 176.300 0.002 0.000 1.291 14 D CA -0.542 53.443 54.000 -0.026 0.000 0.939 14 D CB 1.260 42.066 40.800 0.011 0.000 1.221 14 D HN 0.580 nan 8.370 nan 0.000 0.567 15 L N 2.467 123.635 121.223 -0.092 0.000 2.612 15 L HA 0.007 4.347 4.340 -0.000 0.000 0.230 15 L C 2.193 179.103 176.870 0.067 0.000 1.140 15 L CA 0.202 54.917 54.840 -0.208 0.000 0.896 15 L CB -0.128 41.545 42.059 -0.643 0.000 1.065 15 L HN 0.329 nan 8.230 nan 0.000 0.447 16 S N -0.765 114.990 115.700 0.091 0.000 2.402 16 S HA -0.184 4.285 4.470 -0.000 0.000 0.229 16 S C 1.604 176.259 174.600 0.093 0.000 1.021 16 S CA 1.315 59.561 58.200 0.077 0.000 0.974 16 S CB -0.366 62.857 63.200 0.038 0.000 0.800 16 S HN 0.449 nan 8.310 nan 0.000 0.484 17 N N 0.113 118.879 118.700 0.110 0.000 2.370 17 N HA 0.309 5.049 4.740 -0.000 0.000 0.198 17 N C -0.927 174.439 175.510 -0.239 0.000 1.156 17 N CA -0.229 52.772 53.050 -0.081 0.000 0.839 17 N CB -0.113 38.255 38.487 -0.198 0.000 0.989 17 N HN 0.403 nan 8.380 nan 0.000 0.468 18 F N -0.546 119.411 119.950 0.013 0.000 2.538 18 F HA 0.470 4.997 4.527 -0.000 0.000 0.325 18 F C 0.187 176.103 175.800 0.194 0.000 1.066 18 F CA -1.201 56.852 58.000 0.088 0.000 0.946 18 F CB 1.412 40.460 39.000 0.079 0.000 1.199 18 F HN -0.265 nan 8.300 nan 0.000 0.473 19 V N -0.407 119.766 119.914 0.433 0.000 2.815 19 V HA 0.658 4.778 4.120 -0.000 0.000 0.314 19 V C -0.289 176.075 176.094 0.450 0.000 1.064 19 V CA -1.497 61.034 62.300 0.385 0.000 0.952 19 V CB 1.629 33.574 31.823 0.203 0.000 1.020 19 V HN 0.706 nan 8.190 nan 0.000 0.439 20 R N 2.025 122.698 120.500 0.289 0.000 2.585 20 R HA 0.256 4.596 4.340 -0.000 0.000 0.275 20 R C -0.733 175.636 176.300 0.115 0.000 1.018 20 R CA 0.213 56.285 56.100 -0.047 0.000 1.072 20 R CB 0.127 30.364 30.300 -0.106 0.000 0.953 20 R HN 0.727 nan 8.270 nan 0.000 0.419 21 F N 4.015 123.883 119.950 -0.136 0.000 2.388 21 F HA 0.413 4.940 4.527 -0.000 0.000 0.358 21 F C -0.993 174.776 175.800 -0.052 0.000 1.122 21 F CA -1.175 56.825 58.000 -0.000 0.000 1.056 21 F CB 0.978 40.043 39.000 0.107 0.000 1.155 21 F HN 0.092 nan 8.300 nan 0.000 0.461 22 V N 7.796 127.582 119.914 -0.213 0.000 2.588 22 V HA 0.492 4.612 4.120 -0.000 0.000 0.304 22 V C -0.228 175.670 176.094 -0.326 0.000 1.042 22 V CA -0.785 61.351 62.300 -0.273 0.000 0.877 22 V CB 1.939 33.704 31.823 -0.096 0.000 0.996 22 V HN 0.614 nan 8.190 nan 0.000 0.425 23 I N 2.666 123.038 120.570 -0.330 0.000 2.418 23 I HA 0.408 4.578 4.170 -0.000 0.000 0.287 23 I C 0.485 176.518 176.117 -0.142 0.000 1.008 23 I CA -0.467 60.693 61.300 -0.233 0.000 1.104 23 I CB 1.645 39.483 38.000 -0.269 0.000 1.264 23 I HN 0.749 nan 8.210 nan 0.000 0.438 24 E N 4.780 124.925 120.200 -0.092 0.000 2.199 24 E HA -0.289 4.061 4.350 -0.000 0.000 0.208 24 E C 1.106 177.667 176.600 -0.064 0.000 1.310 24 E CA 0.734 57.095 56.400 -0.065 0.000 0.709 24 E CB -0.778 28.885 29.700 -0.062 0.000 1.127 24 E HN 1.198 nan 8.360 nan 0.000 0.354 25 G N 0.365 109.128 108.800 -0.061 0.000 2.184 25 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.264 25 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.264 25 G C 0.147 175.005 174.900 -0.071 0.000 0.975 25 G CA 0.644 45.712 45.100 -0.054 0.000 0.642 25 G HN 0.353 nan 8.290 nan 0.000 0.536 26 R N 0.185 120.625 120.500 -0.100 0.000 2.343 26 R HA 0.500 4.840 4.340 -0.000 0.000 0.320 26 R C 0.232 176.430 176.300 -0.170 0.000 0.956 26 R CA -0.950 55.083 56.100 -0.113 0.000 0.836 26 R CB 1.519 31.757 30.300 -0.103 0.000 1.151 26 R HN 0.213 nan 8.270 nan 0.000 0.450 27 R N 2.840 123.237 120.500 -0.172 0.000 2.351 27 R HA 0.037 4.377 4.340 -0.000 0.000 0.318 27 R C 0.753 176.898 176.300 -0.258 0.000 1.055 27 R CA 0.077 56.024 56.100 -0.255 0.000 0.968 27 R CB 0.611 30.731 30.300 -0.301 0.000 0.974 27 R HN 0.654 nan 8.270 nan 0.000 0.439 28 V N 1.210 120.938 119.914 -0.310 0.000 3.528 28 V HA 0.498 4.618 4.120 -0.000 0.000 0.294 28 V C 0.534 176.566 176.094 -0.103 0.000 1.404 28 V CA 0.565 62.736 62.300 -0.214 0.000 1.065 28 V CB 0.528 32.204 31.823 -0.244 0.000 0.904 28 V HN 0.783 nan 8.190 nan 0.000 0.435 29 G N -1.060 107.648 108.800 -0.153 0.000 2.561 29 G HA2 0.519 4.479 3.960 -0.000 0.000 0.310 29 G HA3 0.519 4.479 3.960 -0.000 0.000 0.310 29 G C -2.597 172.156 174.900 -0.244 0.000 1.292 29 G CA -0.756 44.347 45.100 0.005 0.000 0.811 29 G HN 0.218 nan 8.290 nan 0.000 0.482 30 W N -0.418 121.033 121.300 0.251 0.000 3.042 30 W HA 0.594 5.254 4.660 0.000 0.000 0.337 30 W C -0.768 175.908 176.519 0.262 0.000 1.086 30 W CA -0.760 56.705 57.345 0.200 0.000 1.236 30 W CB 2.609 32.059 29.460 -0.017 0.000 1.381 30 W HN 0.318 nan 8.180 nan 0.000 0.472 31 V N 3.376 123.590 119.914 0.501 0.000 2.540 31 V HA 0.458 4.578 4.120 -0.000 0.000 0.302 31 V C 0.270 176.451 176.094 0.145 0.000 1.035 31 V CA -1.314 61.103 62.300 0.193 0.000 0.873 31 V CB 1.654 33.425 31.823 -0.087 0.000 0.992 31 V HN 0.514 nan 8.190 nan 0.000 0.428 32 R N 2.434 122.847 120.500 -0.144 0.000 2.623 32 R HA 0.108 4.448 4.340 -0.000 0.000 0.271 32 R C 1.249 177.375 176.300 -0.290 0.000 1.043 32 R CA 0.039 55.809 56.100 -0.550 0.000 1.083 32 R CB 0.497 30.439 30.300 -0.598 0.000 0.974 32 R HN 0.667 nan 8.270 nan 0.000 0.436 33 K N 2.367 122.607 120.400 -0.266 0.000 2.074 33 K HA -0.256 4.064 4.320 -0.000 0.000 0.209 33 K C 1.882 178.402 176.600 -0.132 0.000 1.048 33 K CA 2.005 58.208 56.287 -0.140 0.000 0.926 33 K CB -0.146 32.291 32.500 -0.105 0.000 0.713 33 K HN 0.685 nan 8.250 nan 0.000 0.444 34 A N 1.227 123.952 122.820 -0.159 0.000 1.898 34 A HA -0.144 4.176 4.320 -0.000 0.000 0.216 34 A C 2.099 179.603 177.584 -0.134 0.000 1.181 34 A CA 1.139 53.100 52.037 -0.127 0.000 0.620 34 A CB -0.515 18.411 19.000 -0.125 0.000 0.819 34 A HN 0.243 nan 8.150 nan 0.000 0.442 35 L N -0.089 121.026 121.223 -0.180 0.000 2.083 35 L HA -0.066 4.274 4.340 -0.000 0.000 0.209 35 L C 2.631 179.373 176.870 -0.212 0.000 1.083 35 L CA 2.133 56.846 54.840 -0.211 0.000 0.752 35 L CB -0.834 41.052 42.059 -0.288 0.000 0.899 35 L HN 0.347 nan 8.230 nan 0.000 0.433 36 A N -1.200 121.508 122.820 -0.186 0.000 1.940 36 A HA -0.235 4.085 4.320 -0.000 0.000 0.219 36 A C 2.142 179.670 177.584 -0.094 0.000 1.176 36 A CA 1.656 53.604 52.037 -0.149 0.000 0.631 36 A CB -0.530 18.423 19.000 -0.078 0.000 0.814 36 A HN 0.598 nan 8.150 nan 0.000 0.446 37 Q N -0.461 119.295 119.800 -0.073 0.000 2.124 37 Q HA -0.124 4.216 4.340 -0.000 0.000 0.202 37 Q C 2.165 178.150 176.000 -0.026 0.000 0.977 37 Q CA 1.087 56.866 55.803 -0.039 0.000 0.850 37 Q CB -0.379 28.336 28.738 -0.039 0.000 0.901 37 Q HN 0.575 nan 8.270 nan 0.000 0.429 38 R N 0.399 120.873 120.500 -0.044 0.000 2.092 38 R HA 0.016 4.356 4.340 -0.000 0.000 0.231 38 R C 2.423 178.769 176.300 0.076 0.000 1.119 38 R CA 0.614 56.715 56.100 0.002 0.000 0.970 38 R CB -0.678 29.606 30.300 -0.027 0.000 0.864 38 R HN 0.305 nan 8.270 nan 0.000 0.440 39 L N 0.680 121.882 121.223 -0.035 0.000 2.141 39 L HA -0.077 4.263 4.340 -0.000 0.000 0.209 39 L C 2.598 179.566 176.870 0.163 0.000 1.094 39 L CA 1.067 55.881 54.840 -0.043 0.000 0.763 39 L CB -0.460 41.292 42.059 -0.512 0.000 0.908 39 L HN 0.131 nan 8.230 nan 0.000 0.437 40 K N 0.744 121.196 120.400 0.086 0.000 2.211 40 K HA -0.193 4.127 4.320 -0.000 0.000 0.204 40 K C 1.973 178.629 176.600 0.093 0.000 1.047 40 K CA 1.273 57.621 56.287 0.103 0.000 0.935 40 K CB -0.046 32.484 32.500 0.051 0.000 0.728 40 K HN 0.316 nan 8.250 nan 0.000 0.452 41 A N 0.372 123.227 122.820 0.059 0.000 2.168 41 A HA -0.091 4.229 4.320 -0.000 0.000 0.215 41 A C 0.296 177.743 177.584 -0.227 0.000 1.152 41 A CA 0.715 52.701 52.037 -0.085 0.000 0.716 41 A CB -0.267 18.636 19.000 -0.162 0.000 0.794 41 A HN 0.339 nan 8.150 nan 0.000 0.465 42 H N -0.592 118.558 119.070 0.134 0.000 2.423 42 H HA 0.270 4.826 4.556 -0.000 0.000 0.227 42 H C 1.400 176.829 175.328 0.168 0.000 1.596 42 H CA 0.224 56.370 56.048 0.164 0.000 1.207 42 H CB 0.062 29.967 29.762 0.238 0.000 1.595 42 H HN 0.371 nan 8.280 nan 0.000 0.534 43 G N 0.575 109.470 108.800 0.158 0.000 2.679 43 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.212 43 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.212 43 G C 1.700 176.653 174.900 0.089 0.000 1.137 43 G CA -0.170 45.008 45.100 0.130 0.000 0.787 43 G HN 0.355 nan 8.290 nan 0.000 0.534 44 R N -0.514 120.031 120.500 0.075 0.000 2.189 44 R HA 0.066 4.406 4.340 -0.000 0.000 0.218 44 R C 1.845 178.137 176.300 -0.014 0.000 1.074 44 R CA 0.723 56.842 56.100 0.033 0.000 0.991 44 R CB 0.075 30.394 30.300 0.032 0.000 0.883 44 R HN 0.391 nan 8.270 nan 0.000 0.457 45 V N -0.895 119.000 119.914 -0.032 0.000 3.013 45 V HA 0.145 4.265 4.120 -0.000 0.000 0.238 45 V C 0.147 175.972 176.094 -0.449 0.000 1.161 45 V CA 0.664 62.794 62.300 -0.283 0.000 1.170 45 V CB 0.157 31.747 31.823 -0.388 0.000 0.917 45 V HN -0.054 nan 8.190 nan 0.000 0.478 46 F N 0.730 120.751 119.950 0.119 0.000 2.495 46 F HA 0.602 5.129 4.527 0.000 0.000 0.327 46 F C -0.428 175.435 175.800 0.105 0.000 1.103 46 F CA -1.128 56.949 58.000 0.128 0.000 0.949 46 F CB 1.240 40.323 39.000 0.138 0.000 1.142 46 F HN -0.049 nan 8.300 nan 0.000 0.457 47 D N 2.943 123.508 120.400 0.275 0.000 2.349 47 D HA 0.414 5.054 4.640 -0.000 0.000 0.232 47 D C -0.720 175.695 176.300 0.192 0.000 1.071 47 D CA -0.066 54.044 54.000 0.184 0.000 0.832 47 D CB 2.067 42.942 40.800 0.124 0.000 1.086 47 D HN 0.099 nan 8.370 nan 0.000 0.504 48 V N 2.528 122.533 119.914 0.152 0.000 2.417 48 V HA 0.518 4.638 4.120 -0.000 0.000 0.291 48 V C 0.705 176.851 176.094 0.087 0.000 1.024 48 V CA -0.485 61.888 62.300 0.121 0.000 0.861 48 V CB 1.656 33.534 31.823 0.092 0.000 0.985 48 V HN 0.684 nan 8.190 nan 0.000 0.436 49 T N 1.522 116.126 114.554 0.083 0.000 2.807 49 T HA 0.433 4.783 4.350 -0.000 0.000 0.277 49 T C 0.945 175.682 174.700 0.061 0.000 1.006 49 T CA -0.682 61.458 62.100 0.066 0.000 1.006 49 T CB 1.687 70.594 68.868 0.065 0.000 1.274 49 T HN 0.378 nan 8.240 nan 0.000 0.569 50 R N -0.142 120.390 120.500 0.054 0.000 2.120 50 R HA -0.058 4.282 4.340 -0.000 0.000 0.234 50 R C 0.727 177.068 176.300 0.069 0.000 1.123 50 R CA 1.526 57.657 56.100 0.052 0.000 0.975 50 R CB -0.138 30.188 30.300 0.044 0.000 0.866 50 R HN 0.609 nan 8.270 nan 0.000 0.446 51 D N -1.490 118.957 120.400 0.079 0.000 2.441 51 D HA 0.213 4.853 4.640 -0.000 0.000 0.210 51 D C -0.670 175.701 176.300 0.117 0.000 1.102 51 D CA 0.329 54.389 54.000 0.099 0.000 0.840 51 D CB 1.364 42.216 40.800 0.087 0.000 0.990 51 D HN 0.202 nan 8.370 nan 0.000 0.505 52 A N 0.141 123.028 122.820 0.111 0.000 2.589 52 A HA 0.506 4.826 4.320 -0.000 0.000 0.296 52 A C -1.308 176.365 177.584 0.149 0.000 1.062 52 A CA -0.515 51.598 52.037 0.127 0.000 0.686 52 A CB 1.523 20.583 19.000 0.100 0.000 1.282 52 A HN -0.123 nan 8.150 nan 0.000 0.404 53 V N 2.231 122.270 119.914 0.209 0.000 2.347 53 V HA 0.470 4.590 4.120 -0.000 0.000 0.280 53 V C -0.801 175.536 176.094 0.404 0.000 1.021 53 V CA -0.289 62.181 62.300 0.284 0.000 0.847 53 V CB 0.857 32.825 31.823 0.242 0.000 0.990 53 V HN 0.679 nan 8.190 nan 0.000 0.444 54 L N 5.294 126.717 121.223 0.334 0.000 2.307 54 L HA 0.493 4.833 4.340 -0.000 0.000 0.284 54 L C -0.047 177.010 176.870 0.311 0.000 1.023 54 L CA -0.048 54.944 54.840 0.253 0.000 0.810 54 L CB 1.639 43.781 42.059 0.138 0.000 1.231 54 L HN 0.470 nan 8.230 nan 0.000 0.423 55 L N 2.052 123.421 121.223 0.243 0.000 2.456 55 L HA 0.118 4.458 4.340 -0.000 0.000 0.272 55 L C 0.899 177.779 176.870 0.017 0.000 1.189 55 L CA 0.157 55.058 54.840 0.101 0.000 0.846 55 L CB 1.246 43.323 42.059 0.029 0.000 1.111 55 L HN 0.722 nan 8.230 nan 0.000 0.475 56 S N 2.333 118.004 115.700 -0.048 0.000 2.552 56 S HA 0.057 4.527 4.470 -0.000 0.000 0.289 56 S C 1.071 175.654 174.600 -0.029 0.000 1.304 56 S CA 0.089 58.271 58.200 -0.030 0.000 1.063 56 S CB 1.208 64.375 63.200 -0.056 0.000 0.848 56 S HN 0.717 nan 8.310 nan 0.000 0.499 57 A N 3.783 126.595 122.820 -0.013 0.000 2.168 57 A HA 0.041 4.361 4.320 -0.000 0.000 0.215 57 A C 2.265 179.836 177.584 -0.021 0.000 1.152 57 A CA 1.285 53.312 52.037 -0.017 0.000 0.716 57 A CB -0.861 18.134 19.000 -0.008 0.000 0.794 57 A HN 1.204 nan 8.150 nan 0.000 0.465 58 S N -0.536 115.151 115.700 -0.022 0.000 2.515 58 S HA 0.121 4.591 4.470 -0.000 0.000 0.231 58 S C 0.451 175.031 174.600 -0.033 0.000 0.987 58 S CA 0.183 58.369 58.200 -0.024 0.000 0.936 58 S CB -0.549 62.639 63.200 -0.020 0.000 0.766 58 S HN 0.357 nan 8.310 nan 0.000 0.528 59 L N 1.922 123.118 121.223 -0.044 0.000 2.283 59 L HA 0.561 4.901 4.340 -0.000 0.000 0.281 59 L C 1.019 177.861 176.870 -0.046 0.000 1.033 59 L CA -0.481 54.328 54.840 -0.051 0.000 0.848 59 L CB 0.954 42.968 42.059 -0.074 0.000 1.226 59 L HN 0.025 nan 8.230 nan 0.000 0.429 60 R N 0.804 121.281 120.500 -0.039 0.000 2.549 60 R HA 0.175 4.515 4.340 -0.000 0.000 0.344 60 R C 0.223 176.502 176.300 -0.035 0.000 0.979 60 R CA 0.019 56.097 56.100 -0.037 0.000 1.140 60 R CB 1.240 31.522 30.300 -0.030 0.000 1.377 60 R HN 0.653 nan 8.270 nan 0.000 0.541 61 T N -2.923 111.610 114.554 -0.035 0.000 2.918 61 T HA 0.395 4.745 4.350 -0.000 0.000 0.286 61 T C -2.161 172.517 174.700 -0.036 0.000 1.026 61 T CA -2.039 60.041 62.100 -0.034 0.000 1.031 61 T CB 2.843 71.694 68.868 -0.029 0.000 1.046 61 T HN -0.298 nan 8.240 nan 0.000 0.479 62 P HA -0.168 nan 4.420 nan 0.000 0.216 62 P C 1.675 178.958 177.300 -0.028 0.000 1.157 62 P CA 1.391 64.472 63.100 -0.033 0.000 0.880 62 P CB 0.086 31.767 31.700 -0.031 0.000 0.791 63 Q N -0.773 119.012 119.800 -0.025 0.000 2.124 63 Q HA -0.125 4.215 4.340 -0.000 0.000 0.202 63 Q C 2.301 178.287 176.000 -0.024 0.000 0.977 63 Q CA 1.967 57.758 55.803 -0.020 0.000 0.850 63 Q CB -0.460 28.268 28.738 -0.017 0.000 0.901 63 Q HN 0.366 nan 8.270 nan 0.000 0.429 64 S N 0.136 115.819 115.700 -0.029 0.000 2.414 64 S HA -0.067 4.403 4.470 -0.000 0.000 0.227 64 S C 1.785 176.357 174.600 -0.046 0.000 1.022 64 S CA 0.339 58.519 58.200 -0.033 0.000 0.958 64 S CB -0.080 63.101 63.200 -0.033 0.000 0.797 64 S HN 0.238 nan 8.310 nan 0.000 0.493 65 R N 0.995 121.466 120.500 -0.049 0.000 2.070 65 R HA -0.013 4.327 4.340 -0.000 0.000 0.233 65 R C 2.636 178.903 176.300 -0.055 0.000 1.137 65 R CA 1.901 57.963 56.100 -0.062 0.000 0.945 65 R CB -1.262 29.006 30.300 -0.053 0.000 0.845 65 R HN 0.427 nan 8.270 nan 0.000 0.430 66 T N 0.794 115.327 114.554 -0.036 0.000 2.597 66 T HA -0.263 4.087 4.350 -0.000 0.000 0.267 66 T C 1.806 176.488 174.700 -0.029 0.000 1.053 66 T CA 2.058 64.142 62.100 -0.026 0.000 1.165 66 T CB -0.278 68.582 68.868 -0.012 0.000 0.863 66 T HN 0.165 nan 8.240 nan 0.000 0.427 67 R N 1.518 122.002 120.500 -0.027 0.000 2.073 67 R HA 0.098 4.438 4.340 -0.000 0.000 0.234 67 R C 2.398 178.681 176.300 -0.029 0.000 1.134 67 R CA 1.805 57.892 56.100 -0.022 0.000 0.952 67 R CB -1.043 29.247 30.300 -0.018 0.000 0.850 67 R HN 0.368 nan 8.270 nan 0.000 0.433 68 A N -0.316 122.475 122.820 -0.048 0.000 1.877 68 A HA -0.074 4.246 4.320 -0.000 0.000 0.216 68 A C 2.342 179.882 177.584 -0.074 0.000 1.186 68 A CA 1.734 53.732 52.037 -0.065 0.000 0.620 68 A CB -0.759 18.180 19.000 -0.101 0.000 0.822 68 A HN 0.182 nan 8.150 nan 0.000 0.443 69 V N -0.052 119.806 119.914 -0.093 0.000 2.343 69 V HA -0.239 3.881 4.120 -0.000 0.000 0.247 69 V C 3.054 179.138 176.094 -0.016 0.000 1.051 69 V CA 1.870 64.135 62.300 -0.059 0.000 1.036 69 V CB -1.245 30.528 31.823 -0.083 0.000 0.654 69 V HN 0.616 nan 8.190 nan 0.000 0.451 70 A N -0.084 122.722 122.820 -0.024 0.000 1.908 70 A HA -0.267 4.053 4.320 -0.000 0.000 0.218 70 A C 2.003 179.591 177.584 0.006 0.000 1.181 70 A CA 2.104 54.137 52.037 -0.007 0.000 0.627 70 A CB -0.596 18.401 19.000 -0.006 0.000 0.818 70 A HN 0.548 nan 8.150 nan 0.000 0.445 71 D N -0.292 120.110 120.400 0.003 0.000 2.117 71 D HA -0.092 4.548 4.640 -0.000 0.000 0.198 71 D C 2.118 178.424 176.300 0.010 0.000 0.982 71 D CA 1.446 55.454 54.000 0.012 0.000 0.828 71 D CB -0.482 40.328 40.800 0.016 0.000 0.967 71 D HN 0.223 nan 8.370 nan 0.000 0.464 72 V N 0.887 120.800 119.914 -0.003 0.000 2.343 72 V HA -0.210 3.910 4.120 -0.000 0.000 0.247 72 V C 2.707 178.774 176.094 -0.044 0.000 1.051 72 V CA 1.032 63.283 62.300 -0.081 0.000 1.036 72 V CB -0.514 31.297 31.823 -0.021 0.000 0.654 72 V HN 0.050 nan 8.190 nan 0.000 0.451 73 V N 0.216 120.154 119.914 0.040 0.000 2.332 73 V HA -0.286 3.834 4.120 -0.000 0.000 0.248 73 V C 2.304 178.420 176.094 0.038 0.000 1.055 73 V CA 2.282 64.624 62.300 0.070 0.000 1.038 73 V CB -0.705 31.171 31.823 0.089 0.000 0.651 73 V HN 0.561 nan 8.190 nan 0.000 0.450 74 D N -0.392 120.024 120.400 0.026 0.000 2.117 74 D HA -0.175 4.465 4.640 -0.000 0.000 0.197 74 D C 2.305 178.620 176.300 0.025 0.000 0.987 74 D CA 1.341 55.356 54.000 0.024 0.000 0.829 74 D CB -0.263 40.550 40.800 0.022 0.000 0.961 74 D HN 0.282 nan 8.370 nan 0.000 0.460 75 R N 0.831 121.345 120.500 0.024 0.000 2.073 75 R HA -0.019 4.321 4.340 -0.000 0.000 0.234 75 R C 2.276 178.598 176.300 0.036 0.000 1.134 75 R CA 1.065 57.190 56.100 0.042 0.000 0.952 75 R CB -0.873 29.470 30.300 0.072 0.000 0.850 75 R HN 0.181 nan 8.270 nan 0.000 0.433 76 L N -0.025 121.204 121.223 0.010 0.000 2.083 76 L HA -0.061 4.279 4.340 -0.000 0.000 0.209 76 L C 2.516 179.393 176.870 0.011 0.000 1.083 76 L CA 1.346 56.191 54.840 0.008 0.000 0.752 76 L CB -0.610 41.437 42.059 -0.020 0.000 0.899 76 L HN 0.373 nan 8.230 nan 0.000 0.433 77 A N -0.316 122.514 122.820 0.017 0.000 1.898 77 A HA -0.207 4.113 4.320 -0.000 0.000 0.216 77 A C 1.912 179.506 177.584 0.016 0.000 1.181 77 A CA 1.691 53.737 52.037 0.016 0.000 0.620 77 A CB -0.475 18.538 19.000 0.021 0.000 0.819 77 A HN 0.316 nan 8.150 nan 0.000 0.442 78 D N 0.121 120.533 120.400 0.021 0.000 2.133 78 D HA -0.162 4.478 4.640 -0.000 0.000 0.195 78 D C 1.642 177.954 176.300 0.020 0.000 0.997 78 D CA 1.618 55.630 54.000 0.021 0.000 0.840 78 D CB -0.343 40.474 40.800 0.027 0.000 0.947 78 D HN 0.684 nan 8.370 nan 0.000 0.452 79 E N -0.841 119.372 120.200 0.023 0.000 2.481 79 E HA 0.202 4.552 4.350 -0.000 0.000 0.195 79 E C 1.188 177.794 176.600 0.009 0.000 1.047 79 E CA 0.421 56.833 56.400 0.020 0.000 0.867 79 E CB 0.334 30.053 29.700 0.031 0.000 0.858 79 E HN 0.299 nan 8.360 nan 0.000 0.513 80 G N 0.524 109.327 108.800 0.005 0.000 2.141 80 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.242 80 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.242 80 G C 0.901 175.794 174.900 -0.011 0.000 0.982 80 G CA 0.320 45.419 45.100 -0.002 0.000 0.662 80 G HN 0.226 nan 8.290 nan 0.000 0.527 81 V N -0.378 119.527 119.914 -0.014 0.000 2.599 81 V HA 0.307 4.427 4.120 -0.000 0.000 0.245 81 V C 1.610 177.675 176.094 -0.048 0.000 1.046 81 V CA 1.738 64.018 62.300 -0.033 0.000 1.065 81 V CB 0.466 32.267 31.823 -0.035 0.000 0.703 81 V HN 1.225 nan 8.190 nan 0.000 0.464 82 V N -3.570 116.325 119.914 -0.033 0.000 3.102 82 V HA 0.696 4.816 4.120 -0.000 0.000 0.312 82 V C -3.005 173.087 176.094 -0.003 0.000 1.135 82 V CA -2.710 59.571 62.300 -0.031 0.000 1.022 82 V CB 1.463 33.268 31.823 -0.029 0.000 1.056 82 V HN 0.077 nan 8.190 nan 0.000 0.436 83 P HA 0.342 nan 4.420 nan 0.000 0.268 83 P C -0.323 176.989 177.300 0.020 0.000 1.208 83 P CA 0.297 63.405 63.100 0.014 0.000 0.777 83 P CB 0.342 32.053 31.700 0.019 0.000 0.875 84 A N 4.345 127.174 122.820 0.016 0.000 2.454 84 A HA 0.359 4.679 4.320 -0.000 0.000 0.260 84 A C -2.066 175.527 177.584 0.015 0.000 1.106 84 A CA -1.168 50.879 52.037 0.016 0.000 0.780 84 A CB -1.111 17.896 19.000 0.013 0.000 1.044 84 A HN 0.393 nan 8.150 nan 0.000 0.498 85 P HA 0.070 nan 4.420 nan 0.000 0.264 85 P C 0.237 177.540 177.300 0.004 0.000 1.183 85 P CA 0.308 63.414 63.100 0.009 0.000 0.763 85 P CB 0.396 32.103 31.700 0.013 0.000 0.807 86 R N 2.228 122.725 120.500 -0.004 0.000 2.437 86 R HA 0.288 4.628 4.340 -0.000 0.000 0.257 86 R C 1.183 177.484 176.300 0.002 0.000 0.927 86 R CA 0.459 56.559 56.100 -0.001 0.000 1.078 86 R CB 0.360 30.659 30.300 -0.002 0.000 1.161 86 R HN 0.787 nan 8.270 nan 0.000 0.529 87 G N 1.770 110.571 108.800 0.000 0.000 2.218 87 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.216 87 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.216 87 G C -0.055 174.856 174.900 0.018 0.000 0.994 87 G CA -0.108 44.998 45.100 0.010 0.000 0.637 87 G HN 0.364 nan 8.290 nan 0.000 0.505 88 E N 1.268 121.473 120.200 0.007 0.000 2.105 88 E HA 0.537 4.887 4.350 -0.000 0.000 0.285 88 E C 0.451 177.067 176.600 0.026 0.000 1.055 88 E CA -0.641 55.780 56.400 0.034 0.000 0.843 88 E CB 0.162 29.888 29.700 0.044 0.000 1.067 88 E HN 0.370 nan 8.360 nan 0.000 0.398 89 L N 4.904 126.187 121.223 0.100 0.000 2.326 89 L HA 0.295 4.635 4.340 -0.000 0.000 0.278 89 L C -0.489 176.588 176.870 0.345 0.000 1.092 89 L CA -0.718 54.205 54.840 0.139 0.000 0.810 89 L CB 0.326 42.448 42.059 0.106 0.000 1.153 89 L HN 0.549 nan 8.230 nan 0.000 0.439 90 Y N 1.953 122.311 120.300 0.096 0.000 2.487 90 Y HA 0.396 4.946 4.550 -0.000 0.000 0.337 90 Y C 0.259 176.235 175.900 0.127 0.000 1.076 90 Y CA -1.606 56.576 58.100 0.136 0.000 1.115 90 Y CB 1.526 40.077 38.460 0.152 0.000 1.235 90 Y HN 0.544 nan 8.280 nan 0.000 0.468 91 R N 0.968 121.629 120.500 0.267 0.000 2.490 91 R HA 0.567 4.907 4.340 -0.000 0.000 0.280 91 R C -1.566 174.859 176.300 0.209 0.000 1.077 91 R CA -0.471 55.734 56.100 0.175 0.000 1.065 91 R CB 0.379 30.733 30.300 0.090 0.000 1.003 91 R HN 0.317 nan 8.270 nan 0.000 0.470 92 V N 4.138 124.134 119.914 0.136 0.000 2.334 92 V HA 0.268 4.388 4.120 -0.000 0.000 0.281 92 V C -0.704 175.433 176.094 0.071 0.000 1.016 92 V CA -0.703 61.670 62.300 0.123 0.000 0.832 92 V CB 0.478 32.355 31.823 0.089 0.000 0.999 92 V HN 1.067 nan 8.190 nan 0.000 0.439 93 N N 3.191 121.955 118.700 0.106 0.000 2.972 93 N HA 0.323 5.063 4.740 -0.000 0.000 0.262 93 N C 0.041 175.599 175.510 0.079 0.000 1.478 93 N CA -0.948 52.139 53.050 0.062 0.000 0.841 93 N CB 1.375 39.888 38.487 0.042 0.000 1.512 93 N HN 0.257 nan 8.380 nan 0.000 0.548 94 Q N -0.792 119.036 119.800 0.047 0.000 2.302 94 Q HA 0.228 4.568 4.340 -0.000 0.000 0.202 94 Q C -0.317 175.751 176.000 0.114 0.000 0.936 94 Q CA 0.784 56.615 55.803 0.047 0.000 0.886 94 Q CB 0.163 28.903 28.738 0.004 0.000 0.986 94 Q HN 0.781 nan 8.270 nan 0.000 0.487 95 S N -2.143 113.653 115.700 0.159 0.000 2.636 95 S HA 0.177 4.647 4.470 -0.000 0.000 0.266 95 S C -1.661 173.085 174.600 0.243 0.000 1.147 95 S CA -1.072 57.292 58.200 0.273 0.000 0.815 95 S CB 0.381 63.699 63.200 0.196 0.000 1.119 95 S HN 0.359 nan 8.310 nan 0.000 0.470 96 W N 1.513 122.866 121.300 0.089 0.000 2.264 96 W HA 0.384 5.043 4.660 -0.000 0.000 0.331 96 W C 1.144 177.608 176.519 -0.091 0.000 1.364 96 W CA 1.836 59.076 57.345 -0.175 0.000 1.253 96 W CB 0.115 29.555 29.460 -0.034 0.000 1.215 96 W HN 1.766 nan 8.180 nan 0.000 0.561 97 G N 3.185 111.448 108.800 -0.895 0.000 2.253 97 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.251 97 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.251 97 G C 0.237 174.958 174.900 -0.299 0.000 0.998 97 G CA 0.217 44.970 45.100 -0.578 0.000 0.621 97 G HN 0.597 nan 8.290 nan 0.000 0.524 98 E N 1.398 121.476 120.200 -0.203 0.000 2.371 98 E HA 0.381 4.731 4.350 -0.000 0.000 0.257 98 E C -2.247 174.260 176.600 -0.155 0.000 1.134 98 E CA -1.506 54.818 56.400 -0.127 0.000 0.919 98 E CB 0.477 30.143 29.700 -0.056 0.000 1.025 98 E HN 0.181 nan 8.360 nan 0.000 0.438 99 P HA 0.028 nan 4.420 nan 0.000 0.271 99 P C -0.868 176.372 177.300 -0.100 0.000 1.216 99 P CA 0.016 63.047 63.100 -0.114 0.000 0.776 99 P CB 0.378 32.028 31.700 -0.084 0.000 0.881 100 T N 3.958 118.448 114.554 -0.106 0.000 2.784 100 T HA 0.164 4.514 4.350 -0.000 0.000 0.291 100 T C 0.657 175.326 174.700 -0.052 0.000 0.942 100 T CA 0.085 62.142 62.100 -0.071 0.000 1.161 100 T CB -0.372 68.454 68.868 -0.071 0.000 0.885 100 T HN 0.161 nan 8.240 nan 0.000 0.534 104 L N 1.429 122.696 121.223 0.073 0.000 2.455 104 L HA 0.524 4.864 4.340 -0.000 0.000 0.264 104 L C -0.736 176.155 176.870 0.035 0.000 0.968 104 L CA 0.017 54.873 54.840 0.028 0.000 0.827 104 L CB 2.058 44.128 42.059 0.019 0.000 1.317 104 L HN 0.574 nan 8.230 nan 0.000 0.407 105 D N 3.456 123.855 120.400 -0.002 0.000 2.458 105 D HA 0.005 4.645 4.640 -0.000 0.000 0.243 105 D C 1.138 177.372 176.300 -0.110 0.000 1.146 105 D CA 0.123 54.102 54.000 -0.035 0.000 0.877 105 D CB 1.162 41.952 40.800 -0.016 0.000 1.176 105 D HN 0.704 nan 8.370 nan 0.000 0.461 106 R N 3.462 123.783 120.500 -0.298 0.000 2.154 106 R HA -0.246 4.094 4.340 -0.000 0.000 0.248 106 R C 1.683 177.840 176.300 -0.238 0.000 1.155 106 R CA 1.938 57.684 56.100 -0.589 0.000 0.979 106 R CB -0.207 29.573 30.300 -0.867 0.000 0.869 106 R HN 0.507 nan 8.270 nan 0.000 0.452 107 A N 0.407 123.159 122.820 -0.113 0.000 2.067 107 A HA -0.062 4.258 4.320 -0.000 0.000 0.219 107 A C 1.896 179.494 177.584 0.023 0.000 1.158 107 A CA 1.402 53.420 52.037 -0.031 0.000 0.661 107 A CB -0.082 18.911 19.000 -0.011 0.000 0.801 107 A HN 0.367 nan 8.150 nan 0.000 0.452 108 V N -4.067 115.882 119.914 0.058 0.000 3.427 108 V HA 0.200 4.320 4.120 -0.000 0.000 0.305 108 V C 1.608 177.850 176.094 0.248 0.000 1.412 108 V CA 0.407 62.805 62.300 0.164 0.000 1.086 108 V CB -0.425 31.556 31.823 0.263 0.000 0.964 108 V HN 0.057 nan 8.190 nan 0.000 0.439 109 V N 1.468 121.471 119.914 0.149 0.000 2.255 109 V HA -0.091 4.029 4.120 -0.000 0.000 0.247 109 V C 0.376 176.602 176.094 0.220 0.000 1.051 109 V CA 3.078 65.499 62.300 0.202 0.000 1.018 109 V CB -1.357 30.572 31.823 0.176 0.000 0.641 109 V HN 0.524 nan 8.190 nan 0.000 0.445 110 P HA -0.101 nan 4.420 nan 0.000 0.218 110 P C 1.724 179.101 177.300 0.129 0.000 1.149 110 P CA 1.470 64.653 63.100 0.140 0.000 0.817 110 P CB -0.215 31.549 31.700 0.108 0.000 0.785 111 T N -1.304 113.308 114.554 0.096 0.000 2.759 111 T HA -0.124 4.226 4.350 -0.000 0.000 0.269 111 T C 0.997 175.569 174.700 -0.213 0.000 1.042 111 T CA 1.333 63.401 62.100 -0.053 0.000 1.140 111 T CB -0.813 67.999 68.868 -0.093 0.000 0.864 111 T HN 0.109 nan 8.240 nan 0.000 0.455 112 F N 0.321 120.295 119.950 0.040 0.000 2.727 112 F HA 0.388 4.915 4.527 0.000 0.000 0.302 112 F C 1.779 177.679 175.800 0.167 0.000 1.097 112 F CA -0.238 57.773 58.000 0.018 0.000 1.330 112 F CB -0.045 38.919 39.000 -0.059 0.000 1.084 112 F HN 0.231 nan 8.300 nan 0.000 0.578 113 G N 1.371 110.346 108.800 0.292 0.000 2.249 113 G HA2 -0.271 3.688 3.960 -0.000 0.000 0.273 113 G HA3 -0.271 3.688 3.960 -0.000 0.000 0.273 113 G C 0.067 175.124 174.900 0.261 0.000 1.036 113 G CA 0.154 45.421 45.100 0.278 0.000 0.824 113 G HN 0.165 nan 8.290 nan 0.000 0.504 114 V N 0.222 120.293 119.914 0.261 0.000 2.649 114 V HA 0.325 4.445 4.120 -0.000 0.000 0.292 114 V C 1.423 177.585 176.094 0.114 0.000 1.055 114 V CA -0.594 61.834 62.300 0.214 0.000 1.023 114 V CB 1.164 33.152 31.823 0.275 0.000 0.992 114 V HN 0.493 nan 8.190 nan 0.000 0.480 115 R N 2.736 123.258 120.500 0.037 0.000 2.522 115 R HA 0.438 4.778 4.340 -0.000 0.000 0.284 115 R C -0.005 176.146 176.300 -0.249 0.000 1.032 115 R CA 0.245 56.264 56.100 -0.133 0.000 1.049 115 R CB 0.281 30.486 30.300 -0.159 0.000 0.956 115 R HN 0.848 nan 8.270 nan 0.000 0.422 116 A N 3.345 125.953 122.820 -0.354 0.000 2.356 116 A HA 0.667 4.987 4.320 -0.000 0.000 0.323 116 A C -1.406 175.807 177.584 -0.618 0.000 1.119 116 A CA -0.624 51.232 52.037 -0.302 0.000 0.790 116 A CB 0.900 19.953 19.000 0.087 0.000 1.273 116 A HN 0.620 nan 8.150 nan 0.000 0.452 117 Y N -0.358 119.900 120.300 -0.071 0.000 2.524 117 Y HA 0.724 5.274 4.550 0.000 0.000 0.344 117 Y C 0.774 176.649 175.900 -0.042 0.000 1.012 117 Y CA -0.126 57.949 58.100 -0.042 0.000 1.068 117 Y CB 2.705 41.220 38.460 0.092 0.000 1.249 117 Y HN 1.037 nan 8.280 nan 0.000 0.468 118 G N -0.140 108.774 108.800 0.190 0.000 2.660 118 G HA2 0.567 4.527 3.960 -0.000 0.000 0.290 118 G HA3 0.567 4.527 3.960 -0.000 0.000 0.290 118 G C -1.981 173.096 174.900 0.296 0.000 1.432 118 G CA -0.816 44.408 45.100 0.208 0.000 0.807 118 G HN 0.853 nan 8.290 nan 0.000 0.485 119 V N -2.015 118.060 119.914 0.269 0.000 2.540 119 V HA 0.777 4.897 4.120 -0.000 0.000 0.302 119 V C -0.890 175.359 176.094 0.257 0.000 1.035 119 V CA -0.876 61.615 62.300 0.318 0.000 0.873 119 V CB 1.473 33.400 31.823 0.173 0.000 0.992 119 V HN 0.848 nan 8.190 nan 0.000 0.428 120 H N 4.218 123.418 119.070 0.217 0.000 2.589 120 H HA 0.594 5.150 4.556 -0.000 0.000 0.351 120 H C -1.378 174.084 175.328 0.224 0.000 1.074 120 H CA -0.610 55.535 56.048 0.163 0.000 1.203 120 H CB 2.644 32.472 29.762 0.110 0.000 1.558 120 H HN 0.702 nan 8.280 nan 0.000 0.522 121 L N 3.854 125.214 121.223 0.230 0.000 2.296 121 L HA 0.292 4.632 4.340 -0.000 0.000 0.286 121 L C -0.461 176.529 176.870 0.200 0.000 1.023 121 L CA -0.587 54.385 54.840 0.220 0.000 0.812 121 L CB 1.080 43.203 42.059 0.106 0.000 1.223 121 L HN 0.521 nan 8.230 nan 0.000 0.421 122 N N 4.398 123.244 118.700 0.244 0.000 2.500 122 N HA 0.362 5.102 4.740 -0.000 0.000 0.236 122 N C -0.235 175.442 175.510 0.278 0.000 1.022 122 N CA -0.157 53.015 53.050 0.204 0.000 0.935 122 N CB 1.549 40.194 38.487 0.263 0.000 1.147 122 N HN 0.833 nan 8.380 nan 0.000 0.512 123 G N 2.070 110.999 108.800 0.215 0.000 2.329 123 G HA2 0.456 4.416 3.960 -0.000 0.000 0.309 123 G HA3 0.456 4.416 3.960 -0.000 0.000 0.309 123 G C -0.809 174.291 174.900 0.333 0.000 1.110 123 G CA -0.262 44.968 45.100 0.216 0.000 0.923 123 G HN 0.516 nan 8.290 nan 0.000 0.430 124 Y N 0.563 120.981 120.300 0.198 0.000 2.609 124 Y HA 0.784 5.334 4.550 -0.000 0.000 0.342 124 Y C -0.573 175.439 175.900 0.185 0.000 1.058 124 Y CA -1.792 56.400 58.100 0.152 0.000 1.055 124 Y CB 1.567 40.082 38.460 0.092 0.000 1.292 124 Y HN 0.707 nan 8.280 nan 0.000 0.476 125 V N -0.561 119.537 119.914 0.306 0.000 3.074 125 V HA 1.062 5.182 4.120 -0.000 0.000 0.314 125 V C 0.241 176.529 176.094 0.323 0.000 1.117 125 V CA -0.335 62.100 62.300 0.227 0.000 1.014 125 V CB 0.880 32.792 31.823 0.147 0.000 1.057 125 V HN 2.200 nan 8.190 nan 0.000 0.438 126 G N 0.957 109.905 108.800 0.247 0.000 2.681 126 G HA2 0.444 4.404 3.960 -0.000 0.000 0.220 126 G HA3 0.444 4.404 3.960 -0.000 0.000 0.220 126 G C -0.160 174.903 174.900 0.271 0.000 1.353 126 G CA -0.110 45.133 45.100 0.238 0.000 0.872 126 G HN 2.757 nan 8.290 nan 0.000 0.557 127 A N -1.857 121.083 122.820 0.201 0.000 2.606 127 A HA 1.114 5.434 4.320 -0.000 0.000 0.293 127 A C 1.368 179.020 177.584 0.113 0.000 1.082 127 A CA 1.302 53.439 52.037 0.167 0.000 0.685 127 A CB 0.891 19.978 19.000 0.145 0.000 1.284 127 A HN 3.042 nan 8.150 nan 0.000 0.408 128 G N 0.502 109.357 108.800 0.091 0.000 2.620 128 G HA2 0.037 3.997 3.960 -0.000 0.000 0.315 128 G HA3 0.037 3.997 3.960 -0.000 0.000 0.315 128 G C 1.326 176.254 174.900 0.047 0.000 1.179 128 G CA 1.834 46.970 45.100 0.060 0.000 0.971 128 G HN 2.383 nan 8.290 nan 0.000 0.544 129 A N -0.118 122.728 122.820 0.043 0.000 2.275 129 A HA 0.507 4.827 4.320 -0.000 0.000 0.212 129 A C 1.322 178.924 177.584 0.030 0.000 1.201 129 A CA 1.760 53.815 52.037 0.030 0.000 0.843 129 A CB 0.014 19.030 19.000 0.027 0.000 0.873 129 A HN 0.708 nan 8.150 nan 0.000 0.492 130 D N -0.581 119.854 120.400 0.058 0.000 2.696 130 D HA 0.290 4.930 4.640 -0.000 0.000 0.269 130 D C -0.327 176.059 176.300 0.144 0.000 1.319 130 D CA -0.216 53.841 54.000 0.096 0.000 0.826 130 D CB -0.144 40.736 40.800 0.134 0.000 1.086 130 D HN 0.261 nan 8.370 nan 0.000 0.481 131 L N 1.246 122.503 121.223 0.057 0.000 2.380 131 L HA 0.305 4.645 4.340 -0.000 0.000 0.273 131 L C 0.308 177.143 176.870 -0.058 0.000 1.138 131 L CA 0.049 54.944 54.840 0.092 0.000 0.832 131 L CB 0.767 42.846 42.059 0.033 0.000 1.124 131 L HN 0.173 nan 8.230 nan 0.000 0.454 132 H N 3.970 123.084 119.070 0.073 0.000 2.589 132 H HA 0.398 4.954 4.556 0.000 0.000 0.351 132 H C -1.034 174.275 175.328 -0.031 0.000 1.074 132 H CA -0.865 55.182 56.048 -0.002 0.000 1.203 132 H CB 2.321 32.043 29.762 -0.066 0.000 1.558 132 H HN 0.246 nan 8.280 nan 0.000 0.522 133 L N 2.560 123.784 121.223 0.003 0.000 2.309 133 L HA 0.224 4.564 4.340 -0.000 0.000 0.282 133 L C -0.484 176.341 176.870 -0.075 0.000 1.036 133 L CA -0.366 54.453 54.840 -0.035 0.000 0.806 133 L CB 0.812 42.789 42.059 -0.137 0.000 1.220 133 L HN 0.519 nan 8.230 nan 0.000 0.429 134 W N 4.773 126.109 121.300 0.059 0.000 2.356 134 W HA 0.402 5.061 4.660 -0.000 0.000 0.311 134 W C -0.275 176.260 176.519 0.026 0.000 1.328 134 W CA -0.293 57.075 57.345 0.039 0.000 1.251 134 W CB 0.558 30.043 29.460 0.043 0.000 1.280 134 W HN 0.119 nan 8.180 nan 0.000 0.524 135 I N 3.843 124.516 120.570 0.171 0.000 2.404 135 I HA 0.405 4.575 4.170 -0.000 0.000 0.293 135 I C 0.743 176.879 176.117 0.033 0.000 0.992 135 I CA -0.798 60.509 61.300 0.012 0.000 1.149 135 I CB 0.794 38.581 38.000 -0.354 0.000 1.315 135 I HN 0.477 nan 8.210 nan 0.000 0.446 136 G N 4.853 113.650 108.800 -0.005 0.000 2.425 136 G HA2 0.574 4.534 3.960 -0.000 0.000 0.302 136 G HA3 0.574 4.534 3.960 -0.000 0.000 0.302 136 G C -0.366 174.326 174.900 -0.347 0.000 1.159 136 G CA -0.659 44.253 45.100 -0.314 0.000 0.865 136 G HN 0.646 nan 8.290 nan 0.000 0.515 137 R N 1.244 121.493 120.500 -0.420 0.000 2.310 137 R HA 0.394 4.734 4.340 -0.000 0.000 0.324 137 R C 0.160 176.300 176.300 -0.267 0.000 0.955 137 R CA -0.680 55.240 56.100 -0.300 0.000 0.830 137 R CB 0.786 30.939 30.300 -0.246 0.000 1.154 137 R HN 0.511 nan 8.270 nan 0.000 0.458 138 R N 2.114 122.500 120.500 -0.189 0.000 2.643 138 R HA 0.038 4.378 4.340 -0.000 0.000 0.270 138 R C 0.121 176.355 176.300 -0.111 0.000 1.061 138 R CA 0.049 56.066 56.100 -0.138 0.000 1.107 138 R CB 0.853 31.102 30.300 -0.085 0.000 0.999 138 R HN 0.643 nan 8.270 nan 0.000 0.460 139 S N 2.357 118.002 115.700 -0.091 0.000 2.558 139 S HA 0.016 4.486 4.470 -0.000 0.000 0.287 139 S C -1.459 173.117 174.600 -0.041 0.000 1.321 139 S CA -1.234 56.928 58.200 -0.063 0.000 1.048 139 S CB 0.532 63.705 63.200 -0.045 0.000 0.844 139 S HN 0.383 nan 8.310 nan 0.000 0.512 140 P HA -0.014 nan 4.420 nan 0.000 0.225 140 P C 0.371 177.665 177.300 -0.010 0.000 1.148 140 P CA 0.822 63.910 63.100 -0.019 0.000 0.779 140 P CB 0.060 31.750 31.700 -0.017 0.000 0.780 141 D N -1.103 119.291 120.400 -0.010 0.000 2.347 141 D HA -0.017 4.623 4.640 -0.000 0.000 0.213 141 D C 0.531 176.833 176.300 0.003 0.000 0.985 141 D CA 0.641 54.639 54.000 -0.003 0.000 0.879 141 D CB -0.057 40.741 40.800 -0.004 0.000 0.919 141 D HN 0.121 nan 8.370 nan 0.000 0.526 142 K N 1.234 121.634 120.400 0.001 0.000 2.451 142 K HA 0.031 4.351 4.320 -0.000 0.000 0.280 142 K C 1.483 178.098 176.600 0.025 0.000 1.020 142 K CA 0.040 56.335 56.287 0.013 0.000 1.008 142 K CB 1.140 33.647 32.500 0.010 0.000 0.917 142 K HN 0.019 nan 8.250 nan 0.000 0.478 143 S N 1.139 116.859 115.700 0.033 0.000 2.383 143 S HA -0.047 4.423 4.470 -0.000 0.000 0.227 143 S C 0.975 175.608 174.600 0.055 0.000 1.026 143 S CA 0.186 58.409 58.200 0.039 0.000 0.981 143 S CB 0.138 63.361 63.200 0.038 0.000 0.818 143 S HN 0.271 nan 8.310 nan 0.000 0.472 144 V N 1.916 121.875 119.914 0.076 0.000 2.435 144 V HA 0.717 4.837 4.120 -0.000 0.000 0.290 144 V C 0.700 176.858 176.094 0.107 0.000 1.030 144 V CA -0.397 61.973 62.300 0.117 0.000 0.881 144 V CB 0.307 32.235 31.823 0.175 0.000 0.983 144 V HN 0.766 nan 8.190 nan 0.000 0.445 145 A N 5.690 128.582 122.820 0.120 0.000 2.560 145 A HA -0.098 4.222 4.320 -0.000 0.000 0.299 145 A C -1.715 175.893 177.584 0.040 0.000 1.484 145 A CA 0.123 52.216 52.037 0.094 0.000 0.749 145 A CB -1.736 17.333 19.000 0.116 0.000 1.072 145 A HN 0.627 nan 8.150 nan 0.000 0.426 146 P HA 0.322 nan 4.420 nan 0.000 0.268 146 P C 1.270 178.562 177.300 -0.012 0.000 1.205 146 P CA 1.574 64.676 63.100 0.004 0.000 0.771 146 P CB 0.654 32.359 31.700 0.007 0.000 0.858 147 G N 1.895 110.673 108.800 -0.036 0.000 2.189 147 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.267 147 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.267 147 G C 0.255 175.112 174.900 -0.072 0.000 0.975 147 G CA 0.198 45.266 45.100 -0.053 0.000 0.644 147 G HN 0.578 nan 8.290 nan 0.000 0.537 148 K N -0.144 120.217 120.400 -0.065 0.000 2.107 148 K HA 0.614 4.934 4.320 -0.000 0.000 0.251 148 K C 0.805 177.301 176.600 -0.174 0.000 1.012 148 K CA -0.646 55.587 56.287 -0.090 0.000 0.920 148 K CB 0.967 33.452 32.500 -0.024 0.000 1.033 148 K HN 0.189 nan 8.250 nan 0.000 0.478 149 L N 1.156 122.194 121.223 -0.307 0.000 2.395 149 L HA 0.215 4.555 4.340 -0.000 0.000 0.269 149 L C 0.205 176.953 176.870 -0.204 0.000 1.133 149 L CA -0.079 54.463 54.840 -0.496 0.000 0.812 149 L CB 0.528 41.849 42.059 -1.230 0.000 1.125 149 L HN 0.637 nan 8.230 nan 0.000 0.452 150 D N 0.370 120.719 120.400 -0.084 0.000 2.579 150 D HA 0.293 4.933 4.640 -0.000 0.000 0.257 150 D C -0.655 175.728 176.300 0.138 0.000 1.176 150 D CA -0.626 53.414 54.000 0.065 0.000 0.914 150 D CB 1.511 42.295 40.800 -0.026 0.000 1.431 150 D HN 0.452 nan 8.370 nan 0.000 0.454 154 A N 2.490 125.231 122.820 -0.133 0.000 2.566 154 A HA 1.048 5.368 4.320 -0.000 0.000 0.297 154 A C -0.412 177.030 177.584 -0.236 0.000 1.059 154 A CA 0.036 51.844 52.037 -0.381 0.000 0.691 154 A CB 2.131 20.686 19.000 -0.742 0.000 1.282 154 A HN 2.196 nan 8.150 nan 0.000 0.401 155 G N -0.295 108.393 108.800 -0.186 0.000 2.673 155 G HA2 0.675 4.635 3.960 -0.000 0.000 0.292 155 G HA3 0.675 4.635 3.960 -0.000 0.000 0.292 155 G C -0.050 174.889 174.900 0.064 0.000 1.450 155 G CA 0.225 45.308 45.100 -0.028 0.000 0.837 155 G HN 1.503 nan 8.290 nan 0.000 0.505 156 G N -0.883 108.007 108.800 0.150 0.000 2.594 156 G HA2 0.438 4.398 3.960 -0.000 0.000 0.243 156 G HA3 0.438 4.398 3.960 -0.000 0.000 0.243 156 G C -0.099 174.883 174.900 0.137 0.000 1.229 156 G CA -0.076 45.155 45.100 0.218 0.000 0.843 156 G HN 0.628 nan 8.290 nan 0.000 0.578 157 Q N 1.305 121.089 119.800 -0.027 0.000 2.360 157 Q HA 0.376 4.715 4.340 -0.000 0.000 0.254 157 Q C -2.159 173.795 176.000 -0.077 0.000 0.975 157 Q CA -2.005 53.787 55.803 -0.018 0.000 0.912 157 Q CB 1.582 30.355 28.738 0.057 0.000 1.212 157 Q HN 0.283 nan 8.270 nan 0.000 0.452 158 P HA 0.077 nan 4.420 nan 0.000 0.274 158 P C -0.357 177.033 177.300 0.150 0.000 1.231 158 P CA -0.012 63.212 63.100 0.207 0.000 0.790 158 P CB 1.123 32.934 31.700 0.186 0.000 0.951 159 A N 2.402 125.329 122.820 0.179 0.000 1.978 159 A HA -0.194 4.126 4.320 -0.000 0.000 0.220 159 A C 1.424 179.050 177.584 0.070 0.000 1.170 159 A CA 2.078 54.187 52.037 0.120 0.000 0.636 159 A CB -1.172 17.903 19.000 0.125 0.000 0.810 159 A HN 0.665 nan 8.150 nan 0.000 0.448 160 D N -1.261 119.183 120.400 0.074 0.000 2.349 160 D HA 0.196 4.836 4.640 -0.000 0.000 0.214 160 D C 0.287 176.610 176.300 0.038 0.000 1.063 160 D CA 0.009 54.035 54.000 0.044 0.000 0.847 160 D CB -0.210 40.615 40.800 0.043 0.000 0.933 160 D HN 0.399 nan 8.370 nan 0.000 0.513 161 L N 0.837 122.093 121.223 0.056 0.000 2.354 161 L HA 0.356 4.696 4.340 -0.000 0.000 0.269 161 L C 0.687 177.599 176.870 0.070 0.000 1.005 161 L CA -1.130 53.740 54.840 0.050 0.000 0.819 161 L CB 2.051 44.140 42.059 0.049 0.000 1.311 161 L HN -0.057 nan 8.230 nan 0.000 0.423 162 S N 1.072 116.804 115.700 0.053 0.000 2.617 162 S HA 0.270 4.740 4.470 -0.000 0.000 0.259 162 S C 1.089 175.731 174.600 0.071 0.000 1.301 162 S CA -0.576 57.674 58.200 0.083 0.000 0.984 162 S CB 0.710 63.936 63.200 0.044 0.000 0.954 162 S HN 0.576 nan 8.310 nan 0.000 0.572 163 L N -0.055 121.203 121.223 0.058 0.000 2.056 163 L HA -0.050 4.290 4.340 -0.000 0.000 0.207 163 L C 3.023 179.850 176.870 -0.072 0.000 1.078 163 L CA 1.592 56.410 54.840 -0.037 0.000 0.749 163 L CB -0.586 41.385 42.059 -0.146 0.000 0.901 163 L HN 0.714 nan 8.230 nan 0.000 0.433 164 R N 0.428 120.896 120.500 -0.053 0.000 2.081 164 R HA -0.172 4.168 4.340 -0.000 0.000 0.235 164 R C 2.234 178.474 176.300 -0.100 0.000 1.131 164 R CA 1.632 57.668 56.100 -0.107 0.000 0.960 164 R CB -0.362 29.912 30.300 -0.043 0.000 0.856 164 R HN 0.361 nan 8.270 nan 0.000 0.436 165 Q N -0.491 119.279 119.800 -0.049 0.000 2.084 165 Q HA -0.139 4.201 4.340 -0.000 0.000 0.202 165 Q C 1.812 177.787 176.000 -0.041 0.000 0.978 165 Q CA 1.734 57.515 55.803 -0.037 0.000 0.844 165 Q CB -0.259 28.472 28.738 -0.011 0.000 0.898 165 Q HN 0.345 nan 8.270 nan 0.000 0.426 166 N N 0.461 119.141 118.700 -0.034 0.000 2.142 166 N HA -0.158 4.582 4.740 -0.000 0.000 0.186 166 N C 1.537 177.006 175.510 -0.068 0.000 1.023 166 N CA 0.644 53.679 53.050 -0.025 0.000 0.852 166 N CB -0.150 38.341 38.487 0.007 0.000 0.998 166 N HN 0.146 nan 8.380 nan 0.000 0.424 167 L N 0.652 121.791 121.223 -0.140 0.000 2.012 167 L HA -0.037 4.303 4.340 -0.000 0.000 0.210 167 L C 1.974 178.748 176.870 -0.159 0.000 1.073 167 L CA 1.525 56.235 54.840 -0.217 0.000 0.748 167 L CB -0.659 41.126 42.059 -0.457 0.000 0.891 167 L HN 0.267 nan 8.230 nan 0.000 0.431 168 I N -0.501 119.988 120.570 -0.135 0.000 2.163 168 I HA -0.334 3.836 4.170 -0.000 0.000 0.243 168 I C 2.615 178.688 176.117 -0.073 0.000 1.085 168 I CA 1.771 63.009 61.300 -0.103 0.000 1.347 168 I CB -0.457 37.494 38.000 -0.082 0.000 1.044 168 I HN 0.342 nan 8.210 nan 0.000 0.408 169 K N 0.848 121.216 120.400 -0.054 0.000 2.002 169 K HA -0.210 4.110 4.320 -0.000 0.000 0.209 169 K C 2.042 178.626 176.600 -0.026 0.000 1.048 169 K CA 1.479 57.748 56.287 -0.029 0.000 0.930 169 K CB -0.022 32.471 32.500 -0.013 0.000 0.714 169 K HN 0.178 nan 8.250 nan 0.000 0.438 170 E N 0.656 120.837 120.200 -0.032 0.000 2.118 170 E HA -0.195 4.155 4.350 -0.000 0.000 0.195 170 E C 2.243 178.827 176.600 -0.028 0.000 0.992 170 E CA 1.085 57.471 56.400 -0.023 0.000 0.804 170 E CB -0.623 29.059 29.700 -0.031 0.000 0.741 170 E HN 0.412 nan 8.360 nan 0.000 0.458 171 C N 0.816 120.081 119.300 -0.057 0.000 2.413 171 C HA -0.102 4.358 4.460 -0.000 0.000 0.276 171 C C 2.904 177.864 174.990 -0.050 0.000 1.248 171 C CA 0.935 59.911 59.018 -0.070 0.000 1.742 171 C CB -1.036 26.635 27.740 -0.114 0.000 2.017 171 C HN 0.512 nan 8.230 nan 0.000 0.481 172 A N 0.266 123.062 122.820 -0.041 0.000 1.873 172 A HA -0.180 4.140 4.320 -0.000 0.000 0.215 172 A C 2.002 179.587 177.584 0.002 0.000 1.186 172 A CA 1.677 53.700 52.037 -0.022 0.000 0.616 172 A CB -0.530 18.456 19.000 -0.022 0.000 0.823 172 A HN 0.701 nan 8.150 nan 0.000 0.442 173 E N -0.456 119.749 120.200 0.007 0.000 2.046 173 E HA -0.142 4.208 4.350 -0.000 0.000 0.190 173 E C 2.034 178.661 176.600 0.046 0.000 0.982 173 E CA 1.283 57.697 56.400 0.023 0.000 0.800 173 E CB -0.112 29.601 29.700 0.020 0.000 0.756 173 E HN 0.720 nan 8.360 nan 0.000 0.449 174 E N -0.277 119.956 120.200 0.055 0.000 2.170 174 E HA 0.003 4.353 4.350 -0.000 0.000 0.191 174 E C 1.237 177.960 176.600 0.205 0.000 0.981 174 E CA 0.827 57.295 56.400 0.115 0.000 0.830 174 E CB 0.343 30.106 29.700 0.105 0.000 0.775 174 E HN 0.146 nan 8.360 nan 0.000 0.470 175 A N 0.581 123.448 122.820 0.078 0.000 2.600 175 A HA 0.119 4.439 4.320 -0.000 0.000 0.252 175 A C 0.111 177.620 177.584 -0.125 0.000 1.200 175 A CA 0.046 52.024 52.037 -0.098 0.000 0.981 175 A CB 0.551 19.418 19.000 -0.221 0.000 1.207 175 A HN 0.119 nan 8.150 nan 0.000 0.577 176 D N -1.188 119.203 120.400 -0.015 0.000 2.772 176 D HA -0.168 4.472 4.640 -0.000 0.000 0.233 176 D C -0.329 176.003 176.300 0.054 0.000 1.143 176 D CA 0.699 54.710 54.000 0.018 0.000 0.700 176 D CB -1.571 39.261 40.800 0.054 0.000 1.076 176 D HN 0.442 nan 8.370 nan 0.000 0.430 177 L N 0.409 121.630 121.223 -0.003 0.000 2.290 177 L HA 0.527 4.867 4.340 -0.000 0.000 0.284 177 L C -1.977 174.816 176.870 -0.128 0.000 1.078 177 L CA -1.358 53.409 54.840 -0.121 0.000 0.815 177 L CB 0.822 42.716 42.059 -0.275 0.000 1.162 177 L HN -0.155 nan 8.230 nan 0.000 0.435 178 P HA 0.004 nan 4.420 nan 0.000 0.266 178 P C 0.215 177.442 177.300 -0.122 0.000 1.195 178 P CA 0.041 63.081 63.100 -0.101 0.000 0.768 178 P CB 0.554 32.196 31.700 -0.098 0.000 0.838 179 E N 2.882 123.031 120.200 -0.086 0.000 2.118 179 E HA -0.264 4.085 4.350 -0.000 0.000 0.195 179 E C 1.740 178.286 176.600 -0.090 0.000 0.992 179 E CA 1.477 57.827 56.400 -0.083 0.000 0.804 179 E CB -0.387 29.278 29.700 -0.059 0.000 0.741 179 E HN 0.483 nan 8.360 nan 0.000 0.458 180 A N 0.827 123.597 122.820 -0.084 0.000 1.917 180 A HA -0.187 4.133 4.320 -0.000 0.000 0.219 180 A C 2.171 179.692 177.584 -0.105 0.000 1.182 180 A CA 1.446 53.435 52.037 -0.080 0.000 0.633 180 A CB -0.597 18.363 19.000 -0.068 0.000 0.819 180 A HN 0.348 nan 8.150 nan 0.000 0.448 181 L N -1.243 119.887 121.223 -0.154 0.000 2.095 181 L HA -0.074 4.266 4.340 -0.000 0.000 0.204 181 L C 3.101 179.862 176.870 -0.182 0.000 1.080 181 L CA 0.821 55.541 54.840 -0.201 0.000 0.759 181 L CB -0.553 41.304 42.059 -0.336 0.000 0.914 181 L HN 0.409 nan 8.230 nan 0.000 0.439 182 A N 0.299 123.011 122.820 -0.180 0.000 1.948 182 A HA -0.244 4.076 4.320 -0.000 0.000 0.220 182 A C 2.336 179.846 177.584 -0.123 0.000 1.177 182 A CA 1.680 53.622 52.037 -0.158 0.000 0.636 182 A CB -0.557 18.352 19.000 -0.152 0.000 0.815 182 A HN 0.342 nan 8.150 nan 0.000 0.449 183 R N -0.723 119.719 120.500 -0.098 0.000 2.237 183 R HA -0.086 4.254 4.340 -0.000 0.000 0.219 183 R C 2.017 178.292 176.300 -0.041 0.000 1.080 183 R CA 1.257 57.318 56.100 -0.065 0.000 0.995 183 R CB -0.179 30.089 30.300 -0.055 0.000 0.875 183 R HN 0.700 nan 8.270 nan 0.000 0.462 184 Q N 0.050 119.818 119.800 -0.053 0.000 2.432 184 Q HA 0.130 4.470 4.340 -0.000 0.000 0.205 184 Q C 0.245 176.246 176.000 0.002 0.000 0.945 184 Q CA 0.057 55.842 55.803 -0.031 0.000 0.924 184 Q CB 0.454 29.158 28.738 -0.056 0.000 1.016 184 Q HN 0.204 nan 8.270 nan 0.000 0.503 185 A N 1.803 124.626 122.820 0.006 0.000 2.477 185 A HA 0.317 4.637 4.320 -0.000 0.000 0.246 185 A C 0.185 177.880 177.584 0.184 0.000 1.078 185 A CA -0.245 51.845 52.037 0.088 0.000 0.770 185 A CB -0.221 18.820 19.000 0.069 0.000 1.011 185 A HN 0.422 nan 8.150 nan 0.000 0.494 186 I N 0.670 121.366 120.570 0.210 0.000 2.392 186 I HA 0.594 4.764 4.170 -0.000 0.000 0.295 186 I C -2.481 173.726 176.117 0.150 0.000 0.985 186 I CA -2.776 58.630 61.300 0.176 0.000 1.221 186 I CB 2.000 40.062 38.000 0.104 0.000 1.366 186 I HN 0.327 nan 8.210 nan 0.000 0.467 187 P HA 0.029 nan 4.420 nan 0.000 0.271 187 P C 0.308 177.498 177.300 -0.184 0.000 1.216 187 P CA -0.115 62.752 63.100 -0.388 0.000 0.771 187 P CB 1.542 33.057 31.700 -0.308 0.000 0.864 188 V N -0.774 119.024 119.914 -0.193 0.000 3.276 188 V HA 0.638 4.758 4.120 -0.000 0.000 0.319 188 V C 0.516 176.562 176.094 -0.081 0.000 1.476 188 V CA 0.373 62.622 62.300 -0.084 0.000 1.097 188 V CB -0.174 31.639 31.823 -0.016 0.000 0.988 188 V HN 0.865 nan 8.190 nan 0.000 0.473 189 G N -0.209 108.531 108.800 -0.101 0.000 2.280 189 G HA2 0.565 4.525 3.960 -0.000 0.000 0.277 189 G HA3 0.565 4.525 3.960 -0.000 0.000 0.277 189 G C -0.618 174.244 174.900 -0.063 0.000 1.288 189 G CA -0.037 45.026 45.100 -0.062 0.000 1.075 189 G HN 1.799 nan 8.290 nan 0.000 0.480 190 A N -1.179 121.586 122.820 -0.091 0.000 2.612 190 A HA 0.837 5.157 4.320 -0.000 0.000 0.293 190 A C -1.172 176.309 177.584 -0.171 0.000 1.075 190 A CA -0.357 51.565 52.037 -0.192 0.000 0.680 190 A CB 1.294 20.092 19.000 -0.337 0.000 1.279 190 A HN 1.379 nan 8.150 nan 0.000 0.411 191 I N 0.803 121.251 120.570 -0.204 0.000 2.569 191 I HA 0.563 4.733 4.170 -0.000 0.000 0.296 191 I C -0.388 175.635 176.117 -0.157 0.000 1.028 191 I CA -0.313 60.911 61.300 -0.126 0.000 1.082 191 I CB 2.667 40.621 38.000 -0.076 0.000 1.264 191 I HN 0.630 nan 8.210 nan 0.000 0.429 192 T N 5.095 119.591 114.554 -0.097 0.000 2.861 192 T HA 0.631 4.981 4.350 -0.000 0.000 0.287 192 T C -1.228 173.452 174.700 -0.034 0.000 1.003 192 T CA -0.490 61.514 62.100 -0.160 0.000 0.977 192 T CB 1.284 70.072 68.868 -0.134 0.000 0.996 192 T HN 0.466 nan 8.240 nan 0.000 0.448 193 Y N -0.617 119.657 120.300 -0.043 0.000 2.644 193 Y HA 0.879 5.429 4.550 -0.000 0.000 0.338 193 Y C -0.545 175.350 175.900 -0.007 0.000 1.119 193 Y CA -1.485 56.614 58.100 -0.003 0.000 1.060 193 Y CB 0.681 39.157 38.460 0.027 0.000 1.294 193 Y HN 0.839 nan 8.280 nan 0.000 0.472 197 S N 2.677 118.370 115.700 -0.012 0.000 2.726 197 S HA 0.617 5.087 4.470 -0.000 0.000 0.308 197 S C -1.980 172.618 174.600 -0.004 0.000 1.115 197 S CA -1.100 57.075 58.200 -0.042 0.000 0.965 197 S CB 1.546 64.730 63.200 -0.027 0.000 1.145 197 S HN 0.384 nan 8.310 nan 0.000 0.532 198 P HA 0.019 nan 4.420 nan 0.000 0.216 198 P C 0.840 178.151 177.300 0.019 0.000 1.150 198 P CA 1.859 64.959 63.100 -0.000 0.000 0.843 198 P CB -0.074 31.622 31.700 -0.006 0.000 0.787 199 A N -2.413 120.425 122.820 0.030 0.000 2.470 199 A HA 0.614 4.934 4.320 -0.000 0.000 0.251 199 A C 0.995 178.619 177.584 0.065 0.000 1.245 199 A CA 0.672 52.729 52.037 0.033 0.000 0.932 199 A CB 0.116 19.129 19.000 0.023 0.000 1.037 199 A HN 0.321 nan 8.150 nan 0.000 0.522 200 G N -0.632 108.232 108.800 0.108 0.000 2.566 200 G HA2 0.334 4.294 3.960 -0.000 0.000 0.138 200 G HA3 0.334 4.294 3.960 -0.000 0.000 0.138 200 G C -1.684 173.280 174.900 0.105 0.000 1.133 200 G CA -0.333 44.879 45.100 0.186 0.000 1.037 200 G HN 0.131 nan 8.290 nan 0.000 0.491 201 I N 0.973 121.562 120.570 0.033 0.000 2.509 201 I HA 0.471 4.641 4.170 -0.000 0.000 0.293 201 I C -0.668 175.458 176.117 0.016 0.000 1.020 201 I CA -0.656 60.593 61.300 -0.085 0.000 1.088 201 I CB 1.755 39.599 38.000 -0.260 0.000 1.267 201 I HN 0.427 nan 8.210 nan 0.000 0.430 202 K N 6.742 127.154 120.400 0.020 0.000 2.478 202 K HA 0.359 4.679 4.320 -0.000 0.000 0.236 202 K C -2.524 174.070 176.600 -0.010 0.000 1.021 202 K CA -1.373 54.953 56.287 0.066 0.000 1.010 202 K CB 1.451 34.056 32.500 0.175 0.000 1.331 202 K HN 0.237 nan 8.250 nan 0.000 0.470 203 P HA 0.222 nan 4.420 nan 0.000 0.258 203 P C -1.183 175.933 177.300 -0.306 0.000 1.647 203 P CA -0.434 62.567 63.100 -0.165 0.000 1.099 203 P CB 0.710 32.370 31.700 -0.066 0.000 1.604 204 D N 1.281 121.337 120.400 -0.572 0.000 2.269 204 D HA 0.477 5.117 4.640 -0.000 0.000 0.244 204 D C -0.073 175.832 176.300 -0.659 0.000 0.992 204 D CA -0.020 53.608 54.000 -0.620 0.000 0.894 204 D CB 1.500 41.899 40.800 -0.670 0.000 1.248 204 D HN 0.036 nan 8.370 nan 0.000 0.468 205 T N 1.403 115.659 114.554 -0.496 0.000 2.840 205 T HA 0.465 4.815 4.350 -0.000 0.000 0.287 205 T C -0.239 174.211 174.700 -0.415 0.000 0.991 205 T CA -0.589 61.245 62.100 -0.443 0.000 0.964 205 T CB 0.579 69.237 68.868 -0.349 0.000 0.954 205 T HN 0.070 nan 8.240 nan 0.000 0.438 206 L N 3.761 124.744 121.223 -0.399 0.000 2.280 206 L HA 0.569 4.909 4.340 -0.000 0.000 0.287 206 L C -0.713 175.948 176.870 -0.348 0.000 1.023 206 L CA -0.890 53.796 54.840 -0.257 0.000 0.819 206 L CB 0.625 42.526 42.059 -0.263 0.000 1.212 206 L HN 0.524 nan 8.230 nan 0.000 0.420 207 F N 3.802 123.738 119.950 -0.024 0.000 2.410 207 F HA 0.438 4.965 4.527 0.000 0.000 0.348 207 F C 0.281 176.077 175.800 -0.007 0.000 1.106 207 F CA -0.223 57.721 58.000 -0.092 0.000 1.163 207 F CB 0.893 39.802 39.000 -0.152 0.000 1.129 207 F HN 0.235 nan 8.300 nan 0.000 0.516 208 L N 4.305 125.521 121.223 -0.011 0.000 2.334 208 L HA 0.536 4.876 4.340 -0.000 0.000 0.276 208 L C -1.152 175.592 176.870 -0.210 0.000 1.014 208 L CA -0.944 53.912 54.840 0.028 0.000 0.815 208 L CB 1.427 43.493 42.059 0.013 0.000 1.268 208 L HN 0.512 nan 8.230 nan 0.000 0.428 209 Y N -0.082 120.309 120.300 0.152 0.000 2.477 209 Y HA 0.421 4.971 4.550 -0.000 0.000 0.347 209 Y C -0.648 175.370 175.900 0.198 0.000 0.981 209 Y CA -0.956 57.227 58.100 0.139 0.000 1.033 209 Y CB 2.169 40.687 38.460 0.097 0.000 1.245 209 Y HN 0.447 nan 8.280 nan 0.000 0.455 210 D N 2.198 122.808 120.400 0.351 0.000 2.256 210 D HA 0.512 5.152 4.640 -0.000 0.000 0.246 210 D C -1.555 174.928 176.300 0.306 0.000 1.042 210 D CA -0.345 53.918 54.000 0.438 0.000 0.841 210 D CB 2.207 43.328 40.800 0.535 0.000 1.223 210 D HN 0.312 nan 8.370 nan 0.000 0.470 211 L N 1.736 123.079 121.223 0.200 0.000 2.441 211 L HA 0.641 4.981 4.340 -0.000 0.000 0.270 211 L C -1.067 175.518 176.870 -0.476 0.000 0.973 211 L CA -0.739 54.061 54.840 -0.066 0.000 0.842 211 L CB 1.543 43.562 42.059 -0.067 0.000 1.239 211 L HN 0.411 nan 8.230 nan 0.000 0.406 212 A N 6.161 128.639 122.820 -0.570 0.000 2.404 212 A HA 0.583 4.903 4.320 -0.000 0.000 0.273 212 A C -0.457 176.945 177.584 -0.304 0.000 1.144 212 A CA -0.155 51.469 52.037 -0.689 0.000 0.806 212 A CB -0.233 18.566 19.000 -0.334 0.000 1.080 212 A HN 0.757 nan 8.150 nan 0.000 0.509 213 L N 3.514 124.607 121.223 -0.216 0.000 2.375 213 L HA 0.425 4.765 4.340 -0.000 0.000 0.268 213 L C -1.957 174.916 176.870 0.005 0.000 1.058 213 L CA -2.146 52.639 54.840 -0.091 0.000 0.803 213 L CB 1.246 43.329 42.059 0.040 0.000 1.212 213 L HN 0.452 nan 8.230 nan 0.000 0.451 214 P HA 0.030 nan 4.420 nan 0.000 0.269 214 P C 0.219 177.608 177.300 0.148 0.000 1.209 214 P CA -0.241 62.902 63.100 0.073 0.000 0.776 214 P CB 0.565 32.306 31.700 0.068 0.000 0.876 215 E N 1.786 122.054 120.200 0.113 0.000 2.118 215 E HA -0.203 4.147 4.350 -0.000 0.000 0.195 215 E C 0.956 177.638 176.600 0.137 0.000 0.992 215 E CA 1.574 58.045 56.400 0.117 0.000 0.804 215 E CB -0.215 29.527 29.700 0.070 0.000 0.741 215 E HN 0.629 nan 8.360 nan 0.000 0.458 216 D N -0.616 119.855 120.400 0.118 0.000 2.339 216 D HA -0.093 4.547 4.640 -0.000 0.000 0.217 216 D C 0.370 176.727 176.300 0.094 0.000 1.050 216 D CA -0.374 53.683 54.000 0.095 0.000 0.856 216 D CB -0.721 40.118 40.800 0.065 0.000 0.922 216 D HN -0.048 nan 8.370 nan 0.000 0.518 217 F N 2.508 122.454 119.950 -0.005 0.000 2.495 217 F HA 0.329 4.856 4.527 -0.000 0.000 0.365 217 F C 0.142 175.817 175.800 -0.207 0.000 1.090 217 F CA -0.500 57.427 58.000 -0.121 0.000 1.235 217 F CB 0.549 39.450 39.000 -0.165 0.000 1.119 217 F HN -0.272 nan 8.300 nan 0.000 0.562 218 R N 7.259 126.902 120.500 -1.428 0.000 2.476 218 R HA 0.349 4.689 4.340 -0.000 0.000 0.305 218 R C -2.848 172.057 176.300 -2.325 0.000 0.965 218 R CA -2.157 53.004 56.100 -1.565 0.000 0.867 218 R CB 1.386 31.268 30.300 -0.696 0.000 1.176 218 R HN 0.403 nan 8.270 nan 0.000 0.447 219 P HA 0.138 nan 4.420 nan 0.000 0.271 219 P C -0.906 175.617 177.300 -1.295 0.000 1.218 219 P CA -0.026 62.014 63.100 -1.767 0.000 0.780 219 P CB 0.596 31.054 31.700 -2.071 0.000 0.901 220 H N 0.296 119.047 119.070 -0.532 0.000 2.717 220 H HA 0.262 4.818 4.556 -0.000 0.000 0.366 220 H C 0.572 175.946 175.328 0.076 0.000 1.132 220 H CA -0.977 54.981 56.048 -0.150 0.000 1.180 220 H CB 1.051 30.729 29.762 -0.141 0.000 1.678 220 H HN 0.346 nan 8.280 nan 0.000 0.537 221 N N 2.525 121.436 118.700 0.353 0.000 3.178 221 N HA -0.033 4.707 4.740 -0.000 0.000 0.300 221 N C 0.207 175.800 175.510 0.138 0.000 1.242 221 N CA -0.049 53.173 53.050 0.287 0.000 1.192 221 N CB 0.118 38.703 38.487 0.162 0.000 1.463 221 N HN 0.578 nan 8.380 nan 0.000 0.539 222 T N 0.652 115.277 114.554 0.119 0.000 2.597 222 T HA -0.243 4.107 4.350 -0.000 0.000 0.267 222 T C 0.883 175.611 174.700 0.046 0.000 1.053 222 T CA 2.205 64.345 62.100 0.067 0.000 1.165 222 T CB -0.259 68.642 68.868 0.055 0.000 0.863 222 T HN 0.698 nan 8.240 nan 0.000 0.427 223 D N 0.261 120.688 120.400 0.046 0.000 2.328 223 D HA 0.226 4.866 4.640 -0.000 0.000 0.221 223 D C 1.410 177.723 176.300 0.021 0.000 1.072 223 D CA 0.704 54.721 54.000 0.029 0.000 0.850 223 D CB -0.717 40.099 40.800 0.027 0.000 0.922 223 D HN 0.527 nan 8.370 nan 0.000 0.516 224 G N 0.162 108.976 108.800 0.022 0.000 2.168 224 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.263 224 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.263 224 G C 0.200 175.091 174.900 -0.015 0.000 0.977 224 G CA 0.430 45.531 45.100 0.003 0.000 0.659 224 G HN 0.484 nan 8.290 nan 0.000 0.533 228 D N -2.437 117.781 120.400 -0.303 0.000 2.671 228 D HA 0.683 5.323 4.640 -0.000 0.000 0.273 228 D C -1.533 174.466 176.300 -0.502 0.000 1.264 228 D CA -0.123 53.739 54.000 -0.231 0.000 0.788 228 D CB 1.097 41.832 40.800 -0.107 0.000 1.324 228 D HN 0.016 nan 8.370 nan 0.000 0.424 232 W N 5.272 126.500 121.300 -0.120 0.000 2.689 232 W HA 0.687 5.347 4.660 -0.000 0.000 0.340 232 W C -2.295 174.192 176.519 -0.053 0.000 1.060 232 W CA -2.560 54.773 57.345 -0.019 0.000 1.218 232 W CB 1.472 30.935 29.460 0.006 0.000 1.410 232 W HN 0.271 nan 8.180 nan 0.000 0.528 233 P HA 0.064 nan 4.420 nan 0.000 0.268 233 P C 0.483 177.704 177.300 -0.132 0.000 1.205 233 P CA 0.486 63.381 63.100 -0.342 0.000 0.771 233 P CB 0.612 32.172 31.700 -0.234 0.000 0.858 234 A N 3.970 126.687 122.820 -0.173 0.000 1.940 234 A HA -0.206 4.114 4.320 -0.000 0.000 0.219 234 A C 2.164 179.751 177.584 0.004 0.000 1.176 234 A CA 2.289 54.299 52.037 -0.045 0.000 0.631 234 A CB -1.629 17.374 19.000 0.004 0.000 0.814 234 A HN 0.556 nan 8.150 nan 0.000 0.446 235 A N -0.320 122.488 122.820 -0.022 0.000 1.940 235 A HA -0.196 4.123 4.320 -0.000 0.000 0.219 235 A C 2.124 179.715 177.584 0.011 0.000 1.176 235 A CA 2.070 54.110 52.037 0.006 0.000 0.631 235 A CB -0.450 18.542 19.000 -0.013 0.000 0.814 235 A HN 0.599 nan 8.150 nan 0.000 0.446 236 K N -0.254 120.133 120.400 -0.021 0.000 2.026 236 K HA -0.093 4.227 4.320 -0.000 0.000 0.208 236 K C 1.821 178.470 176.600 0.082 0.000 1.048 236 K CA 1.621 57.876 56.287 -0.053 0.000 0.929 236 K CB -0.281 32.088 32.500 -0.219 0.000 0.713 236 K HN 0.234 nan 8.250 nan 0.000 0.439 237 V N 0.877 120.908 119.914 0.194 0.000 2.295 237 V HA -0.246 3.874 4.120 -0.000 0.000 0.246 237 V C 2.380 178.544 176.094 0.116 0.000 1.049 237 V CA 1.671 64.138 62.300 0.278 0.000 1.024 237 V CB -0.311 31.623 31.823 0.184 0.000 0.648 237 V HN 0.169 nan 8.190 nan 0.000 0.447 238 V N -0.253 119.716 119.914 0.091 0.000 2.295 238 V HA -0.209 3.911 4.120 -0.000 0.000 0.246 238 V C 2.621 178.859 176.094 0.240 0.000 1.049 238 V CA 1.913 64.300 62.300 0.146 0.000 1.024 238 V CB -0.634 31.282 31.823 0.154 0.000 0.648 238 V HN 0.530 nan 8.190 nan 0.000 0.447 239 E N 0.188 120.479 120.200 0.152 0.000 2.150 239 E HA -0.106 4.244 4.350 -0.000 0.000 0.193 239 E C 2.340 179.011 176.600 0.118 0.000 0.985 239 E CA 1.349 57.811 56.400 0.104 0.000 0.814 239 E CB -0.594 29.131 29.700 0.040 0.000 0.752 239 E HN 0.565 nan 8.360 nan 0.000 0.466 240 A N 0.952 123.871 122.820 0.164 0.000 1.908 240 A HA -0.154 4.166 4.320 -0.000 0.000 0.218 240 A C 2.593 180.357 177.584 0.300 0.000 1.181 240 A CA 1.568 53.755 52.037 0.250 0.000 0.627 240 A CB -0.676 18.585 19.000 0.434 0.000 0.818 240 A HN 0.149 nan 8.150 nan 0.000 0.445 241 V N -0.093 119.970 119.914 0.248 0.000 2.427 241 V HA -0.221 3.899 4.120 -0.000 0.000 0.248 241 V C 2.622 178.956 176.094 0.400 0.000 1.051 241 V CA 2.121 64.563 62.300 0.237 0.000 1.048 241 V CB -0.792 31.034 31.823 0.005 0.000 0.666 241 V HN 0.633 nan 8.190 nan 0.000 0.456 242 R N 0.447 121.108 120.500 0.268 0.000 2.096 242 R HA -0.164 4.176 4.340 -0.000 0.000 0.235 242 R C 2.129 178.406 176.300 -0.038 0.000 1.127 242 R CA 2.073 58.101 56.100 -0.120 0.000 0.968 242 R CB -0.143 29.914 30.300 -0.404 0.000 0.861 242 R HN 0.694 nan 8.270 nan 0.000 0.440 243 T N -3.726 110.861 114.554 0.054 0.000 3.003 243 T HA 0.111 4.461 4.350 -0.000 0.000 0.261 243 T C 0.579 175.326 174.700 0.078 0.000 1.003 243 T CA 0.181 62.298 62.100 0.028 0.000 0.917 243 T CB 0.502 69.376 68.868 0.009 0.000 1.084 243 T HN 0.274 nan 8.240 nan 0.000 0.522 244 T N -0.919 113.734 114.554 0.165 0.000 2.838 244 T HA 0.561 4.911 4.350 -0.000 0.000 0.292 244 T C -0.848 174.015 174.700 0.272 0.000 1.113 244 T CA -0.846 61.361 62.100 0.179 0.000 1.008 244 T CB 2.202 71.174 68.868 0.175 0.000 1.259 244 T HN 0.070 nan 8.240 nan 0.000 0.520 245 E N 0.043 120.377 120.200 0.223 0.000 2.815 245 E HA 0.393 4.743 4.350 -0.000 0.000 0.211 245 E C 1.261 177.974 176.600 0.188 0.000 1.004 245 E CA -0.442 56.111 56.400 0.254 0.000 1.173 245 E CB 0.393 30.216 29.700 0.205 0.000 1.163 245 E HN 0.715 nan 8.360 nan 0.000 0.449 246 A N 0.541 123.476 122.820 0.191 0.000 1.969 246 A HA -0.005 4.315 4.320 -0.000 0.000 0.218 246 A C 0.620 178.174 177.584 -0.050 0.000 1.169 246 A CA 0.745 52.818 52.037 0.060 0.000 0.635 246 A CB -0.125 18.895 19.000 0.033 0.000 0.810 246 A HN 0.181 nan 8.150 nan 0.000 0.445 247 F N 0.012 119.988 119.950 0.043 0.000 2.375 247 F HA 0.357 4.884 4.527 -0.000 0.000 0.333 247 F C 0.718 176.508 175.800 -0.016 0.000 1.104 247 F CA -0.708 57.288 58.000 -0.006 0.000 1.149 247 F CB 0.840 39.814 39.000 -0.044 0.000 1.190 247 F HN 0.016 nan 8.300 nan 0.000 0.533 248 K N 2.769 123.246 120.400 0.127 0.000 2.550 248 K HA -0.096 4.224 4.320 -0.000 0.000 0.280 248 K C 1.070 177.645 176.600 -0.042 0.000 0.987 248 K CA 0.012 56.322 56.287 0.039 0.000 1.048 248 K CB 0.253 32.725 32.500 -0.046 0.000 0.879 248 K HN 0.607 nan 8.250 nan 0.000 0.491 249 F N 3.586 123.553 119.950 0.027 0.000 2.063 249 F HA -0.330 4.197 4.527 0.000 0.000 0.298 249 F C 1.519 177.249 175.800 -0.116 0.000 1.109 249 F CA 1.716 59.696 58.000 -0.033 0.000 1.212 249 F CB -0.879 38.098 39.000 -0.039 0.000 0.973 249 F HN 0.692 nan 8.300 nan 0.000 0.480 250 N N 0.910 119.074 118.700 -0.892 0.000 2.446 250 N HA -0.071 4.669 4.740 -0.000 0.000 0.179 250 N C 1.334 176.639 175.510 -0.341 0.000 1.054 250 N CA 1.204 53.908 53.050 -0.576 0.000 0.905 250 N CB -1.087 37.034 38.487 -0.609 0.000 0.973 250 N HN 0.384 nan 8.380 nan 0.000 0.448 251 V N 1.194 120.959 119.914 -0.248 0.000 2.515 251 V HA -0.190 3.930 4.120 -0.000 0.000 0.250 251 V C 1.930 177.906 176.094 -0.196 0.000 1.058 251 V CA 1.273 63.512 62.300 -0.102 0.000 1.064 251 V CB -0.729 31.148 31.823 0.091 0.000 0.675 251 V HN 0.331 nan 8.190 nan 0.000 0.461 252 N N 0.710 119.268 118.700 -0.236 0.000 2.094 252 N HA -0.183 4.557 4.740 -0.000 0.000 0.191 252 N C 1.794 177.139 175.510 -0.275 0.000 1.023 252 N CA 1.656 54.495 53.050 -0.353 0.000 0.857 252 N CB -0.371 37.802 38.487 -0.523 0.000 1.013 252 N HN 0.433 nan 8.380 nan 0.000 0.426 253 L N 0.652 121.746 121.223 -0.215 0.000 2.056 253 L HA -0.121 4.219 4.340 -0.000 0.000 0.207 253 L C 2.706 179.477 176.870 -0.165 0.000 1.078 253 L CA 1.599 56.338 54.840 -0.168 0.000 0.749 253 L CB -1.237 40.742 42.059 -0.133 0.000 0.901 253 L HN 0.303 nan 8.230 nan 0.000 0.433 254 T N -2.514 111.940 114.554 -0.167 0.000 2.788 254 T HA -0.118 4.232 4.350 -0.000 0.000 0.268 254 T C 1.839 176.489 174.700 -0.085 0.000 1.044 254 T CA 1.261 63.297 62.100 -0.107 0.000 1.139 254 T CB -0.701 68.121 68.868 -0.077 0.000 0.867 254 T HN 0.081 nan 8.240 nan 0.000 0.454 255 V N 1.527 121.329 119.914 -0.186 0.000 2.295 255 V HA -0.072 4.048 4.120 -0.000 0.000 0.246 255 V C 2.720 178.698 176.094 -0.193 0.000 1.049 255 V CA 1.698 63.868 62.300 -0.218 0.000 1.024 255 V CB -0.676 30.898 31.823 -0.414 0.000 0.648 255 V HN 0.491 nan 8.190 nan 0.000 0.447 256 I N 0.546 120.932 120.570 -0.308 0.000 2.208 256 I HA -0.291 3.879 4.170 -0.000 0.000 0.245 256 I C 2.348 178.318 176.117 -0.244 0.000 1.097 256 I CA 2.288 63.327 61.300 -0.434 0.000 1.363 256 I CB -0.442 37.275 38.000 -0.472 0.000 1.051 256 I HN 0.423 nan 8.210 nan 0.000 0.413 257 D N 0.571 120.882 120.400 -0.148 0.000 2.097 257 D HA -0.281 4.359 4.640 -0.000 0.000 0.195 257 D C 2.132 178.423 176.300 -0.015 0.000 0.989 257 D CA 1.251 55.198 54.000 -0.089 0.000 0.827 257 D CB -0.151 40.610 40.800 -0.064 0.000 0.966 257 D HN 0.261 nan 8.370 nan 0.000 0.456 258 F N 0.922 120.820 119.950 -0.086 0.000 2.095 258 F HA -0.182 4.345 4.527 -0.000 0.000 0.298 258 F C 2.191 177.993 175.800 0.002 0.000 1.104 258 F CA 1.893 59.886 58.000 -0.011 0.000 1.232 258 F CB -0.541 38.415 39.000 -0.072 0.000 0.987 258 F HN 0.058 nan 8.300 nan 0.000 0.475 259 A N 0.572 123.457 122.820 0.108 0.000 1.908 259 A HA -0.184 4.136 4.320 -0.000 0.000 0.218 259 A C 2.249 179.805 177.584 -0.046 0.000 1.181 259 A CA 2.055 54.105 52.037 0.021 0.000 0.627 259 A CB -1.253 17.715 19.000 -0.053 0.000 0.818 259 A HN 0.519 nan 8.150 nan 0.000 0.445 260 I N -1.006 119.513 120.570 -0.086 0.000 2.163 260 I HA -0.277 3.893 4.170 -0.000 0.000 0.243 260 I C 2.761 178.826 176.117 -0.087 0.000 1.085 260 I CA 1.571 62.833 61.300 -0.064 0.000 1.347 260 I CB -0.283 37.632 38.000 -0.141 0.000 1.044 260 I HN 0.264 nan 8.210 nan 0.000 0.408 261 R N -0.574 119.830 120.500 -0.160 0.000 2.148 261 R HA -0.048 4.292 4.340 -0.000 0.000 0.223 261 R C 1.353 177.396 176.300 -0.428 0.000 1.088 261 R CA 0.769 56.710 56.100 -0.264 0.000 0.985 261 R CB -0.137 29.989 30.300 -0.290 0.000 0.880 261 R HN 0.500 nan 8.270 nan 0.000 0.451 262 H N -0.932 117.902 119.070 -0.393 0.000 2.505 262 H HA 0.149 4.705 4.556 -0.000 0.000 0.289 262 H C 0.781 175.990 175.328 -0.198 0.000 1.052 262 H CA 0.505 56.320 56.048 -0.389 0.000 1.156 262 H CB 1.001 30.343 29.762 -0.700 0.000 1.507 262 H HN 0.406 nan 8.280 nan 0.000 0.548 263 G N 1.682 110.448 108.800 -0.057 0.000 2.179 263 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.257 263 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.257 263 G C 0.954 175.865 174.900 0.019 0.000 1.010 263 G CA 0.445 45.537 45.100 -0.013 0.000 0.736 263 G HN 0.436 nan 8.290 nan 0.000 0.513 264 L N -1.020 120.222 121.223 0.032 0.000 2.529 264 L HA 0.439 4.779 4.340 -0.000 0.000 0.223 264 L C 1.268 178.191 176.870 0.088 0.000 1.113 264 L CA 0.298 55.172 54.840 0.057 0.000 0.861 264 L CB 0.186 42.288 42.059 0.072 0.000 1.012 264 L HN 0.266 nan 8.230 nan 0.000 0.461 265 I N -0.003 120.626 120.570 0.099 0.000 2.433 265 I HA 0.261 4.431 4.170 -0.000 0.000 0.292 265 I C -0.997 175.222 176.117 0.170 0.000 1.001 265 I CA -0.419 60.981 61.300 0.168 0.000 1.119 265 I CB 2.258 40.359 38.000 0.169 0.000 1.289 265 I HN -0.120 nan 8.210 nan 0.000 0.438 266 D N 8.427 128.895 120.400 0.113 0.000 2.502 266 D HA 0.316 4.956 4.640 -0.000 0.000 0.249 266 D C -1.959 174.233 176.300 -0.180 0.000 1.092 266 D CA -2.026 51.960 54.000 -0.024 0.000 0.839 266 D CB 2.967 43.754 40.800 -0.022 0.000 1.264 266 D HN 0.174 nan 8.370 nan 0.000 0.511 267 P HA -0.074 nan 4.420 nan 0.000 0.222 267 P C 0.588 177.687 177.300 -0.335 0.000 1.147 267 P CA 0.572 63.169 63.100 -0.839 0.000 0.790 267 P CB 0.650 31.717 31.700 -1.055 0.000 0.780 268 D N 0.012 120.290 120.400 -0.203 0.000 2.264 268 D HA -0.065 4.575 4.640 -0.000 0.000 0.208 268 D C 1.440 177.702 176.300 -0.063 0.000 0.966 268 D CA 0.957 54.891 54.000 -0.109 0.000 0.864 268 D CB -0.152 40.600 40.800 -0.080 0.000 0.933 268 D HN 0.500 nan 8.370 nan 0.000 0.499 269 N N -0.595 118.078 118.700 -0.046 0.000 2.082 269 N HA -0.046 4.694 4.740 -0.000 0.000 0.228 269 N C 0.038 175.568 175.510 0.033 0.000 1.341 269 N CA -0.217 52.830 53.050 -0.005 0.000 0.873 269 N CB 0.716 39.203 38.487 -0.001 0.000 1.137 269 N HN -0.168 nan 8.380 nan 0.000 0.505 270 E N 3.342 123.582 120.200 0.067 0.000 2.257 270 E HA 0.286 4.636 4.350 -0.000 0.000 0.278 270 E C -2.430 174.257 176.600 0.145 0.000 1.049 270 E CA -1.934 54.560 56.400 0.156 0.000 0.876 270 E CB 0.784 30.672 29.700 0.312 0.000 1.035 270 E HN 0.114 nan 8.360 nan 0.000 0.419 271 P HA 0.048 nan 4.420 nan 0.000 0.264 271 P C -0.890 176.483 177.300 0.122 0.000 1.193 271 P CA 0.337 63.484 63.100 0.079 0.000 0.763 271 P CB 0.424 32.142 31.700 0.030 0.000 0.810 272 D N 0.264 120.730 120.400 0.109 0.000 2.981 272 D HA -0.257 4.383 4.640 -0.000 0.000 0.223 272 D C 0.689 177.074 176.300 0.143 0.000 1.151 272 D CA 0.613 54.677 54.000 0.106 0.000 0.827 272 D CB -1.656 39.191 40.800 0.078 0.000 1.101 272 D HN 0.486 nan 8.370 nan 0.000 0.426 273 Y N 0.808 121.137 120.300 0.048 0.000 2.102 273 Y HA -0.320 4.230 4.550 -0.000 0.000 0.280 273 Y C 2.589 178.505 175.900 0.028 0.000 1.178 273 Y CA 2.748 60.873 58.100 0.042 0.000 1.146 273 Y CB -0.028 38.450 38.460 0.030 0.000 0.968 273 Y HN 0.189 nan 8.280 nan 0.000 0.504 274 Q N -0.662 119.245 119.800 0.179 0.000 2.123 274 Q HA -0.209 4.131 4.340 -0.000 0.000 0.199 274 Q C 2.269 178.281 176.000 0.020 0.000 0.966 274 Q CA 1.505 57.364 55.803 0.092 0.000 0.845 274 Q CB -0.150 28.653 28.738 0.108 0.000 0.907 274 Q HN 0.606 nan 8.270 nan 0.000 0.439 275 E N 0.686 120.904 120.200 0.031 0.000 2.106 275 E HA -0.161 4.189 4.350 -0.000 0.000 0.192 275 E C 1.912 178.510 176.600 -0.003 0.000 0.984 275 E CA 0.531 56.942 56.400 0.018 0.000 0.806 275 E CB 0.050 29.767 29.700 0.028 0.000 0.750 275 E HN 0.293 nan 8.360 nan 0.000 0.458 276 I N 0.785 121.344 120.570 -0.018 0.000 2.127 276 I HA -0.323 3.847 4.170 -0.000 0.000 0.241 276 I C 2.398 178.455 176.117 -0.100 0.000 1.075 276 I CA 1.027 62.299 61.300 -0.047 0.000 1.334 276 I CB -0.222 37.744 38.000 -0.056 0.000 1.040 276 I HN 0.192 nan 8.210 nan 0.000 0.405 277 L N 0.360 121.483 121.223 -0.168 0.000 2.046 277 L HA -0.233 4.107 4.340 -0.000 0.000 0.208 277 L C 2.856 179.680 176.870 -0.078 0.000 1.077 277 L CA 1.376 56.118 54.840 -0.163 0.000 0.747 277 L CB -0.700 41.231 42.059 -0.213 0.000 0.896 277 L HN 0.276 nan 8.230 nan 0.000 0.432 278 A N 0.188 122.981 122.820 -0.044 0.000 1.908 278 A HA -0.183 4.137 4.320 -0.000 0.000 0.218 278 A C 2.331 179.913 177.584 -0.004 0.000 1.181 278 A CA 1.936 53.965 52.037 -0.014 0.000 0.627 278 A CB -1.257 17.744 19.000 0.002 0.000 0.818 278 A HN 0.468 nan 8.150 nan 0.000 0.445 279 G N -0.816 107.983 108.800 -0.001 0.000 2.484 279 G HA2 0.038 3.998 3.960 -0.000 0.000 0.218 279 G HA3 0.038 3.998 3.960 -0.000 0.000 0.218 279 G C 1.352 176.267 174.900 0.025 0.000 1.130 279 G CA 0.666 45.779 45.100 0.021 0.000 0.784 279 G HN 0.440 nan 8.290 nan 0.000 0.543 280 L N -0.519 120.698 121.223 -0.010 0.000 2.478 280 L HA 0.191 4.531 4.340 -0.000 0.000 0.223 280 L C 2.524 179.387 176.870 -0.012 0.000 1.140 280 L CA 0.302 55.134 54.840 -0.014 0.000 0.842 280 L CB 0.072 42.094 42.059 -0.061 0.000 0.953 280 L HN 0.082 nan 8.230 nan 0.000 0.452 281 R N 0.410 120.904 120.500 -0.009 0.000 2.397 281 R HA 0.260 4.600 4.340 -0.000 0.000 0.241 281 R C 0.543 176.845 176.300 0.004 0.000 0.914 281 R CA 0.422 56.514 56.100 -0.014 0.000 1.071 281 R CB 0.168 30.460 30.300 -0.015 0.000 1.116 281 R HN 0.199 nan 8.270 nan 0.000 0.524 282 G N 0.000 108.818 108.800 0.030 0.000 5.446 282 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 282 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 282 G CA 0.000 45.131 45.100 0.052 0.000 0.502 282 G HN 0.000 nan 8.290 nan 0.000 0.925