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 2g7q_1_A DATA FIRST_RESID 1 DATA SEQUENCE MFVNKQFNYK DPVNGVDIAY IKIPNAGQMQ PVKAFKIHNK IWVIPERDTF DATA SEQUENCE TNPEEGDLNP PPEAXXXXVS YYDSTYLSTD NEKDNYLKGV TKLFERIYST DATA SEQUENCE DLGRMLLTSI VRGIPFWGGS TIDTELKVID TNCINVIQPD GSYRSEELNL DATA SEQUENCE VIIGPSADII QFECKSFGHD VLNLTRNGYG STQYIRFSPD FTFGFEESLE DATA SEQUENCE VDTNPLLGAG KFATDPAVTL AHELIHAEHR LYGIAINPNR VFKVNTNAYY DATA SEQUENCE EXXGLEVSFE ELRTFGGHDA KFIDSLQENE FRLYYYNKFK DVASTLNKAK DATA SEQUENCE SIIGTTASLQ YMKNVFKEKY LLSEDTSGKF SVDKLKFDKL YKMLTEIYTE DATA SEQUENCE DNFVNFFKVI NAKTFLNFDK AVFRINIVPD ENYTIKDGFN LKGANLSTNF DATA SEQUENCE NGQNTEINSR NFTRLKN 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.389 176.300 0.149 0.000 1.140 1 M CA 0.000 55.426 55.300 0.210 0.000 0.988 1 M CB 0.000 32.667 32.600 0.111 0.000 1.302 2 F N 0.917 120.832 119.950 -0.059 0.000 2.161 2 F HA 0.121 4.648 4.527 0.000 0.000 0.300 2 F C 0.444 176.200 175.800 -0.072 0.000 1.089 2 F CA 1.437 59.227 58.000 -0.350 0.000 1.282 2 F CB 0.618 39.291 39.000 -0.544 0.000 1.010 2 F HN 0.255 nan 8.300 nan 0.000 0.485 3 V N 1.346 121.255 119.914 -0.008 0.000 2.304 3 V HA 0.151 4.271 4.120 0.000 0.000 0.278 3 V C -0.108 175.956 176.094 -0.051 0.000 1.018 3 V CA -0.597 61.670 62.300 -0.055 0.000 0.814 3 V CB 0.945 32.805 31.823 0.061 0.000 1.021 3 V HN 0.073 nan 8.190 nan 0.000 0.440 4 N N 3.510 122.142 118.700 -0.113 0.000 2.441 4 N HA 0.153 4.893 4.740 0.000 0.000 0.225 4 N C -0.067 175.344 175.510 -0.165 0.000 1.208 4 N CA 0.175 53.157 53.050 -0.112 0.000 0.847 4 N CB 0.076 38.490 38.487 -0.121 0.000 1.121 4 N HN 0.605 nan 8.380 nan 0.000 0.479 5 K N 0.204 120.476 120.400 -0.212 0.000 2.550 5 K HA 0.124 4.444 4.320 0.000 0.000 0.252 5 K C -1.496 174.837 176.600 -0.444 0.000 0.943 5 K CA -0.675 55.366 56.287 -0.409 0.000 0.806 5 K CB 1.259 33.340 32.500 -0.697 0.000 1.289 5 K HN -0.023 nan 8.250 nan 0.000 0.435 6 Q N 4.490 124.084 119.800 -0.342 0.000 2.323 6 Q HA 0.180 4.520 4.340 0.000 0.000 0.257 6 Q C -1.395 174.450 176.000 -0.259 0.000 1.022 6 Q CA -0.131 55.553 55.803 -0.200 0.000 0.919 6 Q CB 0.342 29.015 28.738 -0.108 0.000 1.220 6 Q HN 0.352 nan 8.270 nan 0.000 0.427 7 F N 3.317 123.254 119.950 -0.022 0.000 2.415 7 F HA 0.403 4.930 4.527 0.000 0.000 0.348 7 F C 0.258 176.023 175.800 -0.060 0.000 1.119 7 F CA -0.698 57.289 58.000 -0.023 0.000 1.069 7 F CB 1.285 40.250 39.000 -0.057 0.000 1.124 7 F HN 0.456 nan 8.300 nan 0.000 0.472 8 N N 2.608 121.426 118.700 0.197 0.000 2.361 8 N HA 0.071 4.811 4.740 0.000 0.000 0.302 8 N C 0.548 176.145 175.510 0.145 0.000 1.074 8 N CA -0.566 52.559 53.050 0.125 0.000 0.850 8 N CB 1.428 39.981 38.487 0.110 0.000 1.228 8 N HN 0.648 nan 8.380 nan 0.000 0.491 9 Y N 2.362 122.665 120.300 0.004 0.000 2.207 9 Y HA -0.135 4.415 4.550 0.000 0.000 0.287 9 Y C 1.456 177.503 175.900 0.245 0.000 1.156 9 Y CA 1.828 59.980 58.100 0.087 0.000 1.182 9 Y CB 0.259 38.743 38.460 0.040 0.000 0.979 9 Y HN 0.425 nan 8.280 nan 0.000 0.521 10 K N 0.610 121.125 120.400 0.193 0.000 2.505 10 K HA -0.011 4.309 4.320 0.000 0.000 0.192 10 K C -0.414 176.239 176.600 0.089 0.000 1.025 10 K CA 0.072 56.439 56.287 0.132 0.000 1.086 10 K CB -0.106 32.489 32.500 0.159 0.000 0.840 10 K HN 0.243 nan 8.250 nan 0.000 0.514 11 D N 2.886 123.355 120.400 0.114 0.000 2.382 11 D HA 0.057 4.697 4.640 0.000 0.000 0.245 11 D C -2.187 174.145 176.300 0.053 0.000 1.120 11 D CA -1.695 52.368 54.000 0.105 0.000 0.890 11 D CB 0.671 41.575 40.800 0.173 0.000 1.201 11 D HN 0.053 nan 8.370 nan 0.000 0.433 12 P HA -0.029 nan 4.420 nan 0.000 0.268 12 P C 0.072 177.371 177.300 -0.001 0.000 1.204 12 P CA -0.402 62.712 63.100 0.025 0.000 0.768 12 P CB 0.551 32.270 31.700 0.031 0.000 0.842 13 V N 0.866 120.769 119.914 -0.018 0.000 2.901 13 V HA 0.060 4.180 4.120 0.000 0.000 0.307 13 V C 0.985 177.077 176.094 -0.003 0.000 1.084 13 V CA 0.387 62.657 62.300 -0.050 0.000 1.184 13 V CB -0.383 31.438 31.823 -0.004 0.000 0.941 13 V HN 0.735 nan 8.190 nan 0.000 0.493 14 N N 0.989 119.685 118.700 -0.006 0.000 2.143 14 N HA 0.334 5.074 4.740 0.000 0.000 0.222 14 N C 1.135 176.657 175.510 0.019 0.000 1.264 14 N CA 0.417 53.473 53.050 0.010 0.000 0.897 14 N CB 0.892 39.386 38.487 0.012 0.000 1.092 14 N HN 1.659 nan 8.380 nan 0.000 0.516 15 G N -0.498 108.318 108.800 0.027 0.000 2.179 15 G HA2 -0.306 3.654 3.960 0.000 0.000 0.260 15 G HA3 -0.306 3.654 3.960 0.000 0.000 0.260 15 G C 0.542 175.487 174.900 0.076 0.000 0.977 15 G CA 0.762 45.893 45.100 0.052 0.000 0.641 15 G HN 0.267 nan 8.290 nan 0.000 0.533 16 V N 0.529 120.477 119.914 0.056 0.000 2.939 16 V HA 0.230 4.350 4.120 0.000 0.000 0.228 16 V C 1.859 177.950 176.094 -0.005 0.000 1.162 16 V CA 2.089 64.415 62.300 0.043 0.000 1.222 16 V CB 0.209 32.035 31.823 0.006 0.000 1.053 16 V HN 0.444 nan 8.190 nan 0.000 0.504 17 D N -0.879 119.489 120.400 -0.053 0.000 2.469 17 D HA 0.253 4.893 4.640 0.000 0.000 0.213 17 D C 0.099 176.273 176.300 -0.210 0.000 1.135 17 D CA 0.198 54.081 54.000 -0.195 0.000 0.834 17 D CB 0.375 41.180 40.800 0.008 0.000 1.009 17 D HN 0.415 nan 8.370 nan 0.000 0.507 18 I N 0.679 121.177 120.570 -0.119 0.000 2.512 18 I HA 0.710 4.880 4.170 0.000 0.000 0.287 18 I C -1.030 174.949 176.117 -0.231 0.000 1.069 18 I CA -0.885 60.222 61.300 -0.321 0.000 1.056 18 I CB 1.977 39.864 38.000 -0.189 0.000 1.229 18 I HN 0.110 nan 8.210 nan 0.000 0.429 19 A N 4.601 127.233 122.820 -0.314 0.000 2.567 19 A HA 0.647 4.967 4.320 0.000 0.000 0.291 19 A C -2.091 175.301 177.584 -0.321 0.000 1.048 19 A CA -0.545 51.374 52.037 -0.196 0.000 0.661 19 A CB 0.880 19.888 19.000 0.014 0.000 1.288 19 A HN 0.501 nan 8.150 nan 0.000 0.424 20 Y N 0.805 121.041 120.300 -0.108 0.000 2.335 20 Y HA 0.533 5.083 4.550 0.000 0.000 0.331 20 Y C 0.822 176.652 175.900 -0.117 0.000 1.094 20 Y CA 0.703 58.740 58.100 -0.106 0.000 1.253 20 Y CB 0.969 39.384 38.460 -0.076 0.000 1.203 20 Y HN 0.681 nan 8.280 nan 0.000 0.508 21 I N -0.073 120.462 120.570 -0.057 0.000 2.892 21 I HA 0.702 4.873 4.170 0.000 0.000 0.306 21 I C -1.437 174.602 176.117 -0.130 0.000 1.078 21 I CA -1.348 59.869 61.300 -0.138 0.000 1.032 21 I CB 2.631 40.442 38.000 -0.316 0.000 1.229 21 I HN 0.363 nan 8.210 nan 0.000 0.435 22 K N 3.928 124.245 120.400 -0.137 0.000 2.270 22 K HA 0.638 4.958 4.320 0.000 0.000 0.255 22 K C -1.153 175.362 176.600 -0.141 0.000 0.936 22 K CA -0.645 55.559 56.287 -0.138 0.000 0.809 22 K CB 2.710 35.149 32.500 -0.102 0.000 1.131 22 K HN 0.522 nan 8.250 nan 0.000 0.427 23 I N 3.768 124.266 120.570 -0.121 0.000 2.488 23 I HA 0.279 4.449 4.170 0.000 0.000 0.299 23 I C -2.000 174.021 176.117 -0.159 0.000 0.984 23 I CA -2.384 58.885 61.300 -0.051 0.000 1.250 23 I CB 1.390 39.439 38.000 0.080 0.000 1.389 23 I HN 0.348 nan 8.210 nan 0.000 0.488 24 P HA 0.036 nan 4.420 nan 0.000 0.271 24 P C -0.151 176.710 177.300 -0.733 0.000 1.244 24 P CA -0.109 62.713 63.100 -0.462 0.000 0.793 24 P CB 0.249 31.650 31.700 -0.498 0.000 0.984 25 N N -0.481 117.863 118.700 -0.593 0.000 2.651 25 N HA -0.257 4.483 4.740 0.000 0.000 0.249 25 N C 0.139 175.478 175.510 -0.286 0.000 1.054 25 N CA 0.907 53.674 53.050 -0.472 0.000 0.765 25 N CB -1.020 37.108 38.487 -0.598 0.000 0.988 25 N HN 0.419 nan 8.380 nan 0.000 0.543 26 A N -0.866 121.842 122.820 -0.187 0.000 2.545 26 A HA 0.597 4.917 4.320 0.000 0.000 0.277 26 A C 1.682 179.276 177.584 0.017 0.000 1.301 26 A CA 0.690 52.731 52.037 0.007 0.000 0.935 26 A CB -0.391 18.646 19.000 0.061 0.000 1.093 26 A HN 0.898 nan 8.150 nan 0.000 0.519 27 G N 0.963 109.745 108.800 -0.030 0.000 2.591 27 G HA2 -0.346 3.614 3.960 0.000 0.000 0.298 27 G HA3 -0.346 3.614 3.960 0.000 0.000 0.298 27 G C 0.235 175.125 174.900 -0.017 0.000 1.195 27 G CA 0.525 45.615 45.100 -0.016 0.000 0.989 27 G HN 1.381 nan 8.290 nan 0.000 0.551 28 Q N 0.224 120.028 119.800 0.006 0.000 2.788 28 Q HA 0.611 4.952 4.340 0.000 0.000 0.285 28 Q C 0.412 176.428 176.000 0.027 0.000 1.063 28 Q CA -0.497 55.309 55.803 0.004 0.000 0.958 28 Q CB 0.249 28.989 28.738 0.004 0.000 1.211 28 Q HN 0.885 nan 8.270 nan 0.000 0.478 29 M N -1.023 118.593 119.600 0.026 0.000 2.197 29 M HA 0.337 4.818 4.480 0.000 0.000 0.305 29 M C -0.106 176.193 176.300 -0.001 0.000 1.162 29 M CA -0.632 54.697 55.300 0.049 0.000 1.099 29 M CB 0.916 33.533 32.600 0.028 0.000 1.430 29 M HN 0.367 nan 8.290 nan 0.000 0.481 30 Q N 0.757 120.566 119.800 0.014 0.000 2.259 30 Q HA 0.447 4.787 4.340 0.000 0.000 0.246 30 Q C -2.420 173.549 176.000 -0.051 0.000 0.920 30 Q CA -1.950 53.852 55.803 -0.002 0.000 0.895 30 Q CB 1.049 29.809 28.738 0.038 0.000 1.220 30 Q HN 0.421 nan 8.270 nan 0.000 0.439 31 P HA -0.041 nan 4.420 nan 0.000 0.268 31 P C -1.366 175.992 177.300 0.097 0.000 1.205 31 P CA -0.051 63.053 63.100 0.006 0.000 0.771 31 P CB 0.584 32.316 31.700 0.053 0.000 0.858 32 V N -0.026 119.897 119.914 0.014 0.000 2.628 32 V HA 0.491 4.611 4.120 0.000 0.000 0.306 32 V C -0.031 176.026 176.094 -0.061 0.000 1.045 32 V CA -1.255 61.065 62.300 0.034 0.000 0.905 32 V CB 1.774 33.523 31.823 -0.124 0.000 0.997 32 V HN 0.301 nan 8.190 nan 0.000 0.436 33 K N 2.387 122.672 120.400 -0.191 0.000 2.379 33 K HA 0.647 4.967 4.320 0.000 0.000 0.284 33 K C -0.079 176.352 176.600 -0.282 0.000 1.044 33 K CA 0.372 56.296 56.287 -0.606 0.000 0.974 33 K CB 0.680 32.770 32.500 -0.684 0.000 0.962 33 K HN 1.159 nan 8.250 nan 0.000 0.474 34 A N 3.897 126.470 122.820 -0.411 0.000 2.479 34 A HA 0.780 5.100 4.320 0.000 0.000 0.296 34 A C -1.591 175.732 177.584 -0.436 0.000 1.121 34 A CA -0.782 51.190 52.037 -0.108 0.000 0.743 34 A CB 0.779 19.835 19.000 0.092 0.000 1.323 34 A HN 0.571 nan 8.150 nan 0.000 0.415 35 F N 0.115 120.097 119.950 0.053 0.000 2.547 35 F HA 0.506 5.033 4.527 0.000 0.000 0.316 35 F C 0.262 175.741 175.800 -0.535 0.000 1.121 35 F CA -0.590 57.182 58.000 -0.380 0.000 0.911 35 F CB 2.418 41.011 39.000 -0.680 0.000 1.179 35 F HN 0.530 nan 8.300 nan 0.000 0.443 36 K N 4.602 124.465 120.400 -0.895 0.000 2.257 36 K HA 0.358 4.678 4.320 0.000 0.000 0.270 36 K C 0.914 177.155 176.600 -0.598 0.000 1.098 36 K CA -0.168 55.402 56.287 -1.195 0.000 0.943 36 K CB 0.211 31.668 32.500 -1.739 0.000 1.316 36 K HN 0.853 nan 8.250 nan 0.000 0.447 37 I N -0.231 120.090 120.570 -0.414 0.000 2.928 37 I HA 0.131 4.301 4.170 0.000 0.000 0.266 37 I C 0.223 176.192 176.117 -0.247 0.000 1.234 37 I CA 0.230 61.415 61.300 -0.192 0.000 1.483 37 I CB -0.142 37.753 38.000 -0.175 0.000 1.097 37 I HN 0.532 nan 8.210 nan 0.000 0.455 38 H N 0.292 119.077 119.070 -0.475 0.000 3.024 38 H HA 0.325 4.881 4.556 0.000 0.000 0.324 38 H C -0.820 174.266 175.328 -0.404 0.000 1.347 38 H CA -0.860 54.843 56.048 -0.575 0.000 1.182 38 H CB 0.937 30.105 29.762 -0.991 0.000 1.889 38 H HN 0.096 nan 8.280 nan 0.000 0.528 39 N N 2.594 120.975 118.700 -0.532 0.000 2.359 39 N HA 0.023 4.763 4.740 0.000 0.000 0.261 39 N C -0.257 175.241 175.510 -0.020 0.000 1.267 39 N CA 0.945 53.852 53.050 -0.239 0.000 0.864 39 N CB 0.303 38.647 38.487 -0.238 0.000 1.063 39 N HN 0.638 nan 8.380 nan 0.000 0.474 40 K N 1.035 121.447 120.400 0.020 0.000 3.547 40 K HA -0.191 4.129 4.320 0.000 0.000 0.309 40 K C -0.682 176.012 176.600 0.157 0.000 1.324 40 K CA 0.923 57.286 56.287 0.128 0.000 0.988 40 K CB -2.162 30.412 32.500 0.122 0.000 1.261 40 K HN 0.626 nan 8.250 nan 0.000 0.444 41 I N 0.273 120.876 120.570 0.054 0.000 2.439 41 I HA 0.341 4.511 4.170 0.000 0.000 0.285 41 I C -0.269 175.825 176.117 -0.038 0.000 1.021 41 I CA -0.718 60.613 61.300 0.052 0.000 1.091 41 I CB 0.953 38.934 38.000 -0.031 0.000 1.242 41 I HN -0.073 nan 8.210 nan 0.000 0.439 42 W N 5.145 126.421 121.300 -0.041 0.000 2.736 42 W HA 0.740 5.400 4.660 0.000 0.000 0.355 42 W C -0.775 175.760 176.519 0.027 0.000 1.102 42 W CA -0.751 56.575 57.345 -0.032 0.000 1.164 42 W CB 1.540 30.977 29.460 -0.039 0.000 1.422 42 W HN -0.044 nan 8.180 nan 0.000 0.572 43 V N 3.247 123.376 119.914 0.358 0.000 2.525 43 V HA 0.403 4.523 4.120 0.000 0.000 0.299 43 V C -0.576 175.755 176.094 0.395 0.000 1.034 43 V CA -0.950 61.556 62.300 0.344 0.000 0.863 43 V CB 1.500 33.497 31.823 0.291 0.000 0.999 43 V HN 0.342 nan 8.190 nan 0.000 0.423 44 I N 6.593 127.371 120.570 0.346 0.000 2.337 44 I HA 0.330 4.500 4.170 0.000 0.000 0.285 44 I C -2.222 174.020 176.117 0.210 0.000 1.041 44 I CA -1.834 59.644 61.300 0.297 0.000 1.199 44 I CB 2.090 40.244 38.000 0.256 0.000 1.370 44 I HN 0.428 nan 8.210 nan 0.000 0.470 45 P HA 0.090 nan 4.420 nan 0.000 0.238 45 P C -0.581 176.589 177.300 -0.217 0.000 1.714 45 P CA 0.428 63.438 63.100 -0.150 0.000 0.908 45 P CB -0.047 31.712 31.700 0.099 0.000 1.893 46 E N 0.595 120.720 120.200 -0.124 0.000 2.369 46 E HA 0.366 4.716 4.350 0.000 0.000 0.270 46 E C 0.055 176.613 176.600 -0.071 0.000 0.909 46 E CA -0.978 55.407 56.400 -0.026 0.000 0.775 46 E CB 1.609 31.466 29.700 0.262 0.000 1.270 46 E HN 0.010 nan 8.360 nan 0.000 0.445 47 R N 1.273 121.718 120.500 -0.092 0.000 2.491 47 R HA 0.096 4.436 4.340 0.000 0.000 0.283 47 R C -0.154 176.057 176.300 -0.148 0.000 1.072 47 R CA -0.294 55.749 56.100 -0.094 0.000 1.048 47 R CB 0.028 30.275 30.300 -0.088 0.000 0.983 47 R HN 0.406 nan 8.270 nan 0.000 0.450 48 D N 1.758 122.094 120.400 -0.106 0.000 2.359 48 D HA 0.006 4.647 4.640 0.000 0.000 0.250 48 D C 0.260 176.332 176.300 -0.380 0.000 1.264 48 D CA 0.147 54.022 54.000 -0.207 0.000 0.911 48 D CB 0.447 41.248 40.800 0.003 0.000 1.056 48 D HN 0.535 nan 8.370 nan 0.000 0.499 49 T N 0.543 114.564 114.554 -0.887 0.000 3.288 49 T HA 0.192 4.542 4.350 0.000 0.000 0.293 49 T C 0.700 175.023 174.700 -0.628 0.000 1.008 49 T CA -0.423 61.292 62.100 -0.641 0.000 0.929 49 T CB -0.511 68.047 68.868 -0.516 0.000 1.152 49 T HN 0.169 nan 8.240 nan 0.000 0.517 50 F N 1.092 121.078 119.950 0.059 0.000 2.577 50 F HA 0.210 4.738 4.527 0.000 0.000 0.276 50 F C 2.683 178.532 175.800 0.081 0.000 1.032 50 F CA 0.424 58.465 58.000 0.069 0.000 1.297 50 F CB -0.872 38.179 39.000 0.086 0.000 1.061 50 F HN 0.253 nan 8.300 nan 0.000 0.680 51 T N -1.337 113.317 114.554 0.166 0.000 2.881 51 T HA -0.124 4.226 4.350 0.000 0.000 0.270 51 T C 0.630 175.335 174.700 0.009 0.000 1.068 51 T CA 1.357 63.457 62.100 -0.001 0.000 1.131 51 T CB -0.556 68.163 68.868 -0.249 0.000 0.871 51 T HN 0.129 nan 8.240 nan 0.000 0.479 52 N N 1.029 119.739 118.700 0.017 0.000 2.352 52 N HA 0.440 5.180 4.740 0.000 0.000 0.291 52 N C -2.469 173.061 175.510 0.033 0.000 1.040 52 N CA -2.253 50.810 53.050 0.021 0.000 0.864 52 N CB 2.279 40.760 38.487 -0.010 0.000 1.440 52 N HN -0.223 nan 8.380 nan 0.000 0.483 53 P HA -0.105 nan 4.420 nan 0.000 0.214 53 P C -0.027 177.287 177.300 0.022 0.000 1.163 53 P CA 1.401 64.525 63.100 0.040 0.000 0.883 53 P CB 0.225 31.950 31.700 0.041 0.000 0.788 54 E N -0.425 119.786 120.200 0.018 0.000 2.515 54 E HA -0.082 4.268 4.350 0.000 0.000 0.201 54 E C 0.323 176.928 176.600 0.008 0.000 1.071 54 E CA 0.630 57.037 56.400 0.012 0.000 0.880 54 E CB -0.463 29.245 29.700 0.013 0.000 0.828 54 E HN 0.472 nan 8.360 nan 0.000 0.540 55 E N -0.133 120.068 120.200 0.002 0.000 3.858 55 E HA 0.160 4.510 4.350 0.000 0.000 0.208 55 E C 0.142 176.722 176.600 -0.033 0.000 1.041 55 E CA -0.243 56.153 56.400 -0.007 0.000 1.368 55 E CB 1.089 30.787 29.700 -0.003 0.000 1.176 55 E HN 0.192 nan 8.360 nan 0.000 0.448 56 G N 1.974 110.758 108.800 -0.028 0.000 3.591 56 G HA2 0.085 4.045 3.960 0.000 0.000 0.282 56 G HA3 0.085 4.045 3.960 0.000 0.000 0.282 56 G C -0.203 174.672 174.900 -0.042 0.000 1.238 56 G CA -0.122 44.948 45.100 -0.050 0.000 0.993 56 G HN 0.326 nan 8.290 nan 0.000 0.542 57 D N -1.434 118.947 120.400 -0.032 0.000 2.661 57 D HA 0.360 5.000 4.640 0.000 0.000 0.228 57 D C 0.113 176.410 176.300 -0.006 0.000 1.210 57 D CA -0.884 53.105 54.000 -0.018 0.000 0.826 57 D CB 1.166 41.961 40.800 -0.009 0.000 1.542 57 D HN -0.085 nan 8.370 nan 0.000 0.447 58 L N 1.050 122.275 121.223 0.003 0.000 2.984 58 L HA 0.338 4.679 4.340 0.000 0.000 0.246 58 L C -0.186 176.707 176.870 0.039 0.000 1.268 58 L CA -0.550 54.309 54.840 0.033 0.000 1.054 58 L CB -0.820 41.255 42.059 0.028 0.000 1.393 58 L HN 0.335 nan 8.230 nan 0.000 0.532 59 N N 1.532 120.237 118.700 0.009 0.000 2.472 59 N HA 0.254 4.994 4.740 0.000 0.000 0.277 59 N C -2.466 172.983 175.510 -0.102 0.000 1.081 59 N CA -1.610 51.419 53.050 -0.035 0.000 0.973 59 N CB 0.877 39.339 38.487 -0.041 0.000 1.105 59 N HN -0.095 nan 8.380 nan 0.000 0.470 60 P HA 0.130 nan 4.420 nan 0.000 0.273 60 P C -2.025 175.025 177.300 -0.417 0.000 1.319 60 P CA -0.781 61.980 63.100 -0.566 0.000 0.885 60 P CB 0.228 31.630 31.700 -0.498 0.000 1.015 61 P HA 0.176 nan 4.420 nan 0.000 0.286 61 P C -1.670 175.513 177.300 -0.193 0.000 1.293 61 P CA -1.293 61.685 63.100 -0.204 0.000 0.770 61 P CB -0.241 31.389 31.700 -0.115 0.000 1.206 62 P HA -0.168 nan 4.420 nan 0.000 0.223 62 P C 0.048 177.305 177.300 -0.071 0.000 1.140 62 P CA 1.160 64.213 63.100 -0.078 0.000 0.783 62 P CB -0.024 31.649 31.700 -0.045 0.000 0.759 63 E N -2.310 117.841 120.200 -0.081 0.000 9.238 63 E HA -0.011 4.339 4.350 0.000 0.000 0.434 63 E C -0.297 176.323 176.600 0.034 0.000 1.429 63 E CA 0.618 57.007 56.400 -0.018 0.000 2.485 63 E CB -1.601 28.081 29.700 -0.031 0.000 1.045 63 E HN 0.385 nan 8.360 nan 0.000 0.377 70 S N 5.651 121.370 115.700 0.033 0.000 2.709 70 S HA 0.947 5.417 4.470 0.000 0.000 0.302 70 S C -1.190 173.391 174.600 -0.033 0.000 1.127 70 S CA -0.800 57.367 58.200 -0.056 0.000 0.905 70 S CB 2.507 65.663 63.200 -0.073 0.000 1.151 70 S HN 1.494 nan 8.310 nan 0.000 0.510 71 Y N 0.149 120.195 120.300 -0.424 0.000 2.401 71 Y HA 0.605 5.155 4.550 0.000 0.000 0.330 71 Y C -2.313 173.258 175.900 -0.548 0.000 1.071 71 Y CA -1.096 56.792 58.100 -0.354 0.000 1.049 71 Y CB 1.164 39.403 38.460 -0.368 0.000 1.239 71 Y HN 0.797 nan 8.280 nan 0.000 0.437 72 Y N 3.937 123.781 120.300 -0.760 0.000 2.485 72 Y HA 0.573 5.123 4.550 0.000 0.000 0.345 72 Y C -0.582 174.924 175.900 -0.657 0.000 0.998 72 Y CA -0.946 56.837 58.100 -0.528 0.000 1.059 72 Y CB 2.057 40.354 38.460 -0.272 0.000 1.234 72 Y HN 0.542 nan 8.280 nan 0.000 0.461 73 D N 0.462 120.750 120.400 -0.186 0.000 2.492 73 D HA 0.017 4.658 4.640 0.000 0.000 0.229 73 D C 0.279 176.621 176.300 0.069 0.000 1.345 73 D CA 0.036 53.993 54.000 -0.072 0.000 0.912 73 D CB 0.674 41.452 40.800 -0.036 0.000 1.526 73 D HN 0.547 nan 8.370 nan 0.000 0.505 74 S N 0.634 116.367 115.700 0.055 0.000 2.465 74 S HA -0.196 4.274 4.470 0.000 0.000 0.241 74 S C 1.650 176.292 174.600 0.070 0.000 1.000 74 S CA 1.771 60.007 58.200 0.061 0.000 0.964 74 S CB -0.463 62.757 63.200 0.033 0.000 0.763 74 S HN 0.509 nan 8.310 nan 0.000 0.512 75 T N -2.880 111.731 114.554 0.095 0.000 3.065 75 T HA 0.158 4.509 4.350 0.000 0.000 0.252 75 T C 0.437 175.215 174.700 0.130 0.000 1.099 75 T CA -0.485 61.669 62.100 0.091 0.000 1.063 75 T CB -0.659 68.263 68.868 0.089 0.000 0.948 75 T HN 0.416 nan 8.240 nan 0.000 0.506 76 Y N 2.693 123.042 120.300 0.080 0.000 2.610 76 Y HA 0.354 4.904 4.550 0.000 0.000 0.332 76 Y C 0.619 176.565 175.900 0.078 0.000 1.201 76 Y CA -1.832 56.342 58.100 0.124 0.000 1.465 76 Y CB 0.089 38.683 38.460 0.223 0.000 1.283 76 Y HN 0.176 nan 8.280 nan 0.000 0.563 77 L N 4.711 125.522 121.223 -0.686 0.000 3.548 77 L HA -0.280 4.060 4.340 0.000 0.000 0.443 77 L C 0.570 177.253 176.870 -0.312 0.000 1.286 77 L CA 1.564 56.002 54.840 -0.669 0.000 0.863 77 L CB -1.750 39.718 42.059 -0.986 0.000 1.734 77 L HN 0.790 nan 8.230 nan 0.000 0.873 78 S N -4.048 111.549 115.700 -0.171 0.000 2.520 78 S HA 0.321 4.792 4.470 0.000 0.000 0.219 78 S C 0.743 175.298 174.600 -0.075 0.000 1.028 78 S CA 0.311 58.457 58.200 -0.091 0.000 0.921 78 S CB 0.413 63.593 63.200 -0.032 0.000 0.844 78 S HN 0.791 nan 8.310 nan 0.000 0.495 79 T N -0.319 114.180 114.554 -0.092 0.000 2.943 79 T HA 0.507 4.857 4.350 0.000 0.000 0.284 79 T C 0.083 174.692 174.700 -0.151 0.000 1.015 79 T CA -0.457 61.599 62.100 -0.074 0.000 1.042 79 T CB 1.353 70.201 68.868 -0.034 0.000 1.055 79 T HN -0.181 nan 8.240 nan 0.000 0.500 80 D N 0.971 121.304 120.400 -0.112 0.000 2.117 80 D HA -0.093 4.547 4.640 0.000 0.000 0.197 80 D C 1.864 178.062 176.300 -0.169 0.000 0.987 80 D CA 1.148 55.036 54.000 -0.187 0.000 0.829 80 D CB -0.177 40.663 40.800 0.066 0.000 0.961 80 D HN 0.517 nan 8.370 nan 0.000 0.460 81 N N 0.700 119.366 118.700 -0.058 0.000 2.120 81 N HA -0.128 4.613 4.740 0.000 0.000 0.188 81 N C 1.622 177.102 175.510 -0.051 0.000 1.024 81 N CA 0.709 53.745 53.050 -0.025 0.000 0.852 81 N CB -0.178 38.311 38.487 0.003 0.000 1.003 81 N HN 0.412 nan 8.380 nan 0.000 0.424 82 E N 0.865 121.019 120.200 -0.077 0.000 2.051 82 E HA -0.116 4.234 4.350 0.000 0.000 0.192 82 E C 1.784 178.324 176.600 -0.099 0.000 0.991 82 E CA 1.018 57.380 56.400 -0.064 0.000 0.799 82 E CB 0.005 29.652 29.700 -0.089 0.000 0.748 82 E HN 0.361 nan 8.360 nan 0.000 0.449 83 K N 0.613 120.858 120.400 -0.259 0.000 2.103 83 K HA -0.202 4.118 4.320 0.000 0.000 0.207 83 K C 1.904 178.408 176.600 -0.160 0.000 1.048 83 K CA 1.556 57.631 56.287 -0.354 0.000 0.930 83 K CB -0.127 31.823 32.500 -0.917 0.000 0.716 83 K HN 0.078 nan 8.250 nan 0.000 0.444 84 D N 0.876 121.201 120.400 -0.125 0.000 2.117 84 D HA -0.166 4.474 4.640 0.000 0.000 0.198 84 D C 1.731 178.050 176.300 0.032 0.000 0.982 84 D CA 1.183 55.205 54.000 0.038 0.000 0.828 84 D CB -0.088 40.761 40.800 0.083 0.000 0.967 84 D HN 0.064 nan 8.370 nan 0.000 0.464 85 N N -1.444 117.270 118.700 0.023 0.000 2.188 85 N HA -0.207 4.533 4.740 0.000 0.000 0.184 85 N C 1.629 177.164 175.510 0.042 0.000 1.018 85 N CA 0.998 54.061 53.050 0.022 0.000 0.858 85 N CB -0.346 38.149 38.487 0.014 0.000 0.989 85 N HN 0.295 nan 8.380 nan 0.000 0.426 86 Y N 0.435 120.709 120.300 -0.044 0.000 2.114 86 Y HA -0.152 4.398 4.550 0.000 0.000 0.284 86 Y C 2.073 177.974 175.900 0.002 0.000 1.143 86 Y CA 1.466 59.558 58.100 -0.014 0.000 1.135 86 Y CB -0.677 37.767 38.460 -0.026 0.000 0.980 86 Y HN 0.159 nan 8.280 nan 0.000 0.499 87 L N 0.961 122.293 121.223 0.182 0.000 2.042 87 L HA -0.209 4.131 4.340 0.000 0.000 0.210 87 L C 2.053 178.914 176.870 -0.016 0.000 1.076 87 L CA 2.060 56.930 54.840 0.050 0.000 0.749 87 L CB -0.718 41.276 42.059 -0.108 0.000 0.893 87 L HN 0.091 nan 8.230 nan 0.000 0.432 88 K N -0.438 119.955 120.400 -0.013 0.000 2.155 88 K HA 0.041 4.361 4.320 0.000 0.000 0.203 88 K C 1.982 178.562 176.600 -0.034 0.000 1.052 88 K CA 1.062 57.346 56.287 -0.005 0.000 0.948 88 K CB -0.800 31.699 32.500 -0.002 0.000 0.728 88 K HN 0.486 nan 8.250 nan 0.000 0.448 89 G N -0.063 108.683 108.800 -0.091 0.000 2.394 89 G HA2 -0.168 3.792 3.960 0.000 0.000 0.215 89 G HA3 -0.168 3.792 3.960 0.000 0.000 0.215 89 G C 1.524 176.354 174.900 -0.117 0.000 1.165 89 G CA 0.634 45.648 45.100 -0.142 0.000 0.784 89 G HN 0.109 nan 8.290 nan 0.000 0.535 90 V N 0.816 120.653 119.914 -0.128 0.000 2.307 90 V HA -0.158 3.962 4.120 0.000 0.000 0.245 90 V C 3.135 179.333 176.094 0.173 0.000 1.045 90 V CA 2.309 64.602 62.300 -0.013 0.000 1.024 90 V CB -0.895 30.915 31.823 -0.021 0.000 0.651 90 V HN 0.352 nan 8.190 nan 0.000 0.449 91 T N -0.579 114.073 114.554 0.163 0.000 2.737 91 T HA -0.284 4.066 4.350 0.000 0.000 0.269 91 T C 1.971 176.789 174.700 0.197 0.000 1.040 91 T CA 2.059 64.289 62.100 0.216 0.000 1.142 91 T CB -0.202 68.750 68.868 0.139 0.000 0.861 91 T HN 0.421 nan 8.240 nan 0.000 0.456 92 K N 0.404 120.862 120.400 0.097 0.000 2.097 92 K HA 0.081 4.401 4.320 0.000 0.000 0.205 92 K C 2.156 178.794 176.600 0.063 0.000 1.050 92 K CA 0.836 57.166 56.287 0.072 0.000 0.938 92 K CB -0.171 32.334 32.500 0.009 0.000 0.718 92 K HN 0.285 nan 8.250 nan 0.000 0.442 93 L N -0.185 121.031 121.223 -0.012 0.000 2.141 93 L HA -0.125 4.215 4.340 0.000 0.000 0.209 93 L C 2.106 178.910 176.870 -0.110 0.000 1.094 93 L CA 1.026 55.807 54.840 -0.099 0.000 0.763 93 L CB -0.364 41.566 42.059 -0.215 0.000 0.908 93 L HN 0.171 nan 8.230 nan 0.000 0.437 94 F N 0.470 120.374 119.950 -0.077 0.000 2.146 94 F HA -0.194 4.333 4.527 0.000 0.000 0.298 94 F C 2.715 178.470 175.800 -0.075 0.000 1.096 94 F CA 1.120 59.034 58.000 -0.142 0.000 1.275 94 F CB -0.021 38.936 39.000 -0.071 0.000 1.008 94 F HN 0.040 nan 8.300 nan 0.000 0.480 95 E N 0.032 120.383 120.200 0.252 0.000 2.110 95 E HA -0.236 4.115 4.350 0.000 0.000 0.193 95 E C 2.162 178.887 176.600 0.208 0.000 0.988 95 E CA 0.958 57.507 56.400 0.248 0.000 0.804 95 E CB -0.469 29.358 29.700 0.211 0.000 0.745 95 E HN 0.384 nan 8.360 nan 0.000 0.458 96 R N 0.641 121.233 120.500 0.154 0.000 2.073 96 R HA -0.068 4.272 4.340 0.000 0.000 0.234 96 R C 2.478 178.952 176.300 0.289 0.000 1.134 96 R CA 1.097 57.296 56.100 0.164 0.000 0.952 96 R CB -0.256 30.083 30.300 0.066 0.000 0.850 96 R HN 0.092 nan 8.270 nan 0.000 0.433 97 I N -0.413 120.284 120.570 0.212 0.000 2.179 97 I HA -0.286 3.884 4.170 0.000 0.000 0.242 97 I C 2.047 178.238 176.117 0.122 0.000 1.088 97 I CA 1.248 62.676 61.300 0.213 0.000 1.357 97 I CB -0.387 37.561 38.000 -0.087 0.000 1.051 97 I HN 0.241 nan 8.210 nan 0.000 0.409 98 Y N 1.690 121.946 120.300 -0.075 0.000 2.403 98 Y HA -0.256 4.294 4.550 0.000 0.000 0.291 98 Y C 2.775 178.679 175.900 0.007 0.000 1.143 98 Y CA 1.261 59.298 58.100 -0.105 0.000 1.257 98 Y CB -0.293 38.064 38.460 -0.172 0.000 0.984 98 Y HN 0.268 nan 8.280 nan 0.000 0.550 99 S N -1.318 114.427 115.700 0.075 0.000 2.453 99 S HA -0.055 4.415 4.470 0.000 0.000 0.231 99 S C 1.100 175.689 174.600 -0.018 0.000 1.005 99 S CA 0.438 58.657 58.200 0.031 0.000 0.949 99 S CB -1.269 62.004 63.200 0.122 0.000 0.774 99 S HN 0.463 nan 8.310 nan 0.000 0.510 100 T N -0.858 113.685 114.554 -0.019 0.000 2.902 100 T HA 0.399 4.749 4.350 0.000 0.000 0.280 100 T C 0.543 175.135 174.700 -0.179 0.000 0.992 100 T CA -0.079 61.993 62.100 -0.046 0.000 1.015 100 T CB 1.331 70.123 68.868 -0.126 0.000 1.044 100 T HN 0.104 nan 8.240 nan 0.000 0.520 101 D N -0.150 120.183 120.400 -0.112 0.000 2.149 101 D HA -0.091 4.549 4.640 0.000 0.000 0.201 101 D C 1.791 177.879 176.300 -0.355 0.000 0.972 101 D CA 0.662 54.575 54.000 -0.146 0.000 0.835 101 D CB -0.243 40.598 40.800 0.067 0.000 0.966 101 D HN 0.398 nan 8.370 nan 0.000 0.476 102 L N 0.163 120.888 121.223 -0.830 0.000 2.017 102 L HA 0.124 4.464 4.340 0.000 0.000 0.208 102 L C 2.299 178.826 176.870 -0.572 0.000 1.073 102 L CA 2.302 56.554 54.840 -0.978 0.000 0.745 102 L CB -1.073 39.788 42.059 -1.997 0.000 0.894 102 L HN 0.172 nan 8.230 nan 0.000 0.432 103 G N -1.107 107.452 108.800 -0.403 0.000 2.422 103 G HA2 -0.285 3.675 3.960 0.000 0.000 0.218 103 G HA3 -0.285 3.675 3.960 0.000 0.000 0.218 103 G C 1.816 176.626 174.900 -0.150 0.000 1.146 103 G CA 0.696 45.749 45.100 -0.079 0.000 0.769 103 G HN 0.369 nan 8.290 nan 0.000 0.547 104 R N -0.424 119.930 120.500 -0.244 0.000 2.081 104 R HA 0.017 4.357 4.340 0.000 0.000 0.235 104 R C 2.611 178.865 176.300 -0.078 0.000 1.131 104 R CA 1.396 57.337 56.100 -0.266 0.000 0.960 104 R CB -0.244 29.784 30.300 -0.452 0.000 0.856 104 R HN 0.382 nan 8.270 nan 0.000 0.436 105 M N 0.059 119.585 119.600 -0.124 0.000 2.132 105 M HA -0.161 4.319 4.480 0.000 0.000 0.263 105 M C 2.223 178.443 176.300 -0.133 0.000 1.065 105 M CA 1.059 56.337 55.300 -0.036 0.000 1.122 105 M CB -0.297 32.336 32.600 0.055 0.000 1.365 105 M HN 0.180 nan 8.290 nan 0.000 0.411 106 L N 0.957 121.894 121.223 -0.477 0.000 1.994 106 L HA -0.154 4.186 4.340 0.000 0.000 0.208 106 L C 2.060 178.749 176.870 -0.301 0.000 1.071 106 L CA 1.914 56.265 54.840 -0.815 0.000 0.745 106 L CB -0.701 40.888 42.059 -0.783 0.000 0.892 106 L HN 0.246 nan 8.230 nan 0.000 0.431 107 L N -1.089 120.036 121.223 -0.163 0.000 2.131 107 L HA -0.181 4.159 4.340 0.000 0.000 0.210 107 L C 2.283 179.193 176.870 0.066 0.000 1.092 107 L CA 1.491 56.294 54.840 -0.062 0.000 0.759 107 L CB -0.956 40.989 42.059 -0.189 0.000 0.903 107 L HN 0.317 nan 8.230 nan 0.000 0.435 108 T N -1.255 113.357 114.554 0.096 0.000 2.777 108 T HA -0.129 4.221 4.350 0.000 0.000 0.266 108 T C 2.171 176.955 174.700 0.140 0.000 1.040 108 T CA 1.505 63.693 62.100 0.147 0.000 1.141 108 T CB -0.027 68.927 68.868 0.145 0.000 0.868 108 T HN 0.253 nan 8.240 nan 0.000 0.444 109 S N 1.179 116.953 115.700 0.124 0.000 2.368 109 S HA -0.001 4.469 4.470 0.000 0.000 0.225 109 S C 2.037 176.806 174.600 0.281 0.000 1.030 109 S CA 0.880 59.197 58.200 0.194 0.000 0.999 109 S CB -0.418 62.884 63.200 0.170 0.000 0.844 109 S HN 0.401 nan 8.310 nan 0.000 0.459 110 I N 1.109 121.789 120.570 0.183 0.000 2.226 110 I HA -0.151 4.019 4.170 0.000 0.000 0.245 110 I C 2.078 178.298 176.117 0.171 0.000 1.100 110 I CA 0.974 62.389 61.300 0.191 0.000 1.374 110 I CB -0.348 37.719 38.000 0.113 0.000 1.057 110 I HN 0.154 nan 8.210 nan 0.000 0.413 111 V N 0.548 120.557 119.914 0.158 0.000 2.515 111 V HA -0.209 3.911 4.120 0.000 0.000 0.250 111 V C 2.258 178.414 176.094 0.105 0.000 1.058 111 V CA 1.639 64.027 62.300 0.147 0.000 1.064 111 V CB -0.725 31.208 31.823 0.183 0.000 0.675 111 V HN 0.373 nan 8.190 nan 0.000 0.461 112 R N 0.349 120.917 120.500 0.113 0.000 2.299 112 R HA 0.107 4.447 4.340 0.000 0.000 0.197 112 R C 1.702 177.990 176.300 -0.020 0.000 0.971 112 R CA 0.584 56.717 56.100 0.054 0.000 1.030 112 R CB -0.149 30.208 30.300 0.095 0.000 0.932 112 R HN 0.497 nan 8.270 nan 0.000 0.477 113 G N 1.267 110.066 108.800 -0.001 0.000 3.471 113 G HA2 0.140 4.100 3.960 0.000 0.000 0.254 113 G HA3 0.140 4.100 3.960 0.000 0.000 0.254 113 G C -0.132 174.683 174.900 -0.141 0.000 1.199 113 G CA -0.436 44.498 45.100 -0.278 0.000 1.683 113 G HN 0.020 nan 8.290 nan 0.000 0.625 114 I N 1.260 121.802 120.570 -0.047 0.000 2.741 114 I HA 0.089 4.259 4.170 0.000 0.000 0.288 114 I C -1.833 174.439 176.117 0.260 0.000 1.192 114 I CA -1.771 59.594 61.300 0.108 0.000 1.426 114 I CB 0.588 38.626 38.000 0.063 0.000 1.367 114 I HN 0.047 nan 8.210 nan 0.000 0.563 115 P HA -0.057 nan 4.420 nan 0.000 0.265 115 P C -0.289 177.270 177.300 0.432 0.000 1.193 115 P CA -0.074 63.204 63.100 0.297 0.000 0.765 115 P CB 0.259 32.105 31.700 0.242 0.000 0.823 116 F N 3.330 123.339 119.950 0.098 0.000 2.589 116 F HA 0.081 4.608 4.527 0.000 0.000 0.352 116 F C 0.058 175.778 175.800 -0.132 0.000 1.168 116 F CA -0.105 57.705 58.000 -0.317 0.000 1.353 116 F CB 0.238 38.834 39.000 -0.672 0.000 1.116 116 F HN 0.361 nan 8.300 nan 0.000 0.608 117 W N 4.926 125.369 121.300 -1.427 0.000 1.611 117 W HA 0.396 5.056 4.660 0.000 0.000 0.395 117 W C 0.703 176.568 176.519 -1.091 0.000 0.698 117 W CA -0.757 56.056 57.345 -0.887 0.000 1.845 117 W CB 0.502 29.651 29.460 -0.518 0.000 1.818 117 W HN 0.636 nan 8.180 nan 0.000 0.270 118 G N -0.001 108.394 108.800 -0.675 0.000 4.291 118 G HA2 0.302 4.262 3.960 0.000 0.000 0.304 118 G HA3 0.302 4.262 3.960 0.000 0.000 0.304 118 G C 0.999 175.862 174.900 -0.061 0.000 1.264 118 G CA -0.154 44.736 45.100 -0.350 0.000 1.039 118 G HN 0.417 nan 8.290 nan 0.000 0.578 119 G N -0.136 108.591 108.800 -0.121 0.000 3.189 119 G HA2 0.280 4.241 3.960 0.000 0.000 0.225 119 G HA3 0.280 4.241 3.960 0.000 0.000 0.225 119 G C 0.631 175.528 174.900 -0.005 0.000 1.159 119 G CA 0.282 45.358 45.100 -0.039 0.000 0.763 119 G HN 0.503 nan 8.290 nan 0.000 0.549 120 S N -0.319 115.376 115.700 -0.009 0.000 2.578 120 S HA 0.412 4.882 4.470 0.000 0.000 0.283 120 S C 1.609 176.232 174.600 0.038 0.000 1.195 120 S CA 0.246 58.455 58.200 0.015 0.000 1.050 120 S CB 1.375 64.585 63.200 0.015 0.000 1.012 120 S HN 0.215 nan 8.310 nan 0.000 0.511 121 T N 1.810 116.388 114.554 0.040 0.000 3.081 121 T HA 0.332 4.682 4.350 0.000 0.000 0.250 121 T C 0.533 175.256 174.700 0.038 0.000 1.100 121 T CA 0.163 62.289 62.100 0.044 0.000 1.038 121 T CB -0.461 68.432 68.868 0.043 0.000 0.962 121 T HN 0.543 nan 8.240 nan 0.000 0.516 122 I N 4.111 124.702 120.570 0.035 0.000 2.297 122 I HA 0.193 4.363 4.170 0.000 0.000 0.291 122 I C 1.089 177.229 176.117 0.039 0.000 1.033 122 I CA -0.741 60.579 61.300 0.033 0.000 1.253 122 I CB 1.315 39.333 38.000 0.030 0.000 1.396 122 I HN 0.144 nan 8.210 nan 0.000 0.476 123 D N 2.787 123.212 120.400 0.040 0.000 2.309 123 D HA -0.196 4.444 4.640 0.000 0.000 0.212 123 D C 1.376 177.704 176.300 0.046 0.000 0.968 123 D CA 0.995 55.024 54.000 0.047 0.000 0.882 123 D CB -0.022 40.803 40.800 0.043 0.000 0.918 123 D HN 0.448 nan 8.370 nan 0.000 0.503 124 T N -0.661 113.916 114.554 0.039 0.000 3.244 124 T HA 0.076 4.426 4.350 0.000 0.000 0.254 124 T C -0.210 174.516 174.700 0.042 0.000 1.024 124 T CA -0.385 61.737 62.100 0.037 0.000 0.920 124 T CB -0.334 68.551 68.868 0.029 0.000 1.042 124 T HN 0.207 nan 8.240 nan 0.000 0.572 125 E N 0.849 121.077 120.200 0.047 0.000 2.263 125 E HA 0.423 4.773 4.350 0.000 0.000 0.268 125 E C -1.712 174.925 176.600 0.060 0.000 0.884 125 E CA -0.824 55.609 56.400 0.054 0.000 0.766 125 E CB 1.164 30.892 29.700 0.047 0.000 1.196 125 E HN 0.093 nan 8.360 nan 0.000 0.416 126 L N 4.237 125.515 121.223 0.091 0.000 2.275 126 L HA 0.491 4.831 4.340 0.000 0.000 0.288 126 L C -0.568 176.447 176.870 0.242 0.000 1.046 126 L CA 0.095 55.009 54.840 0.124 0.000 0.805 126 L CB 1.083 43.223 42.059 0.134 0.000 1.193 126 L HN 0.492 nan 8.230 nan 0.000 0.426 127 K N 2.756 123.239 120.400 0.138 0.000 2.498 127 K HA 0.507 4.827 4.320 0.000 0.000 0.254 127 K C -1.525 174.771 176.600 -0.507 0.000 0.933 127 K CA -0.691 55.559 56.287 -0.062 0.000 0.806 127 K CB 2.437 34.889 32.500 -0.080 0.000 1.301 127 K HN 0.331 nan 8.250 nan 0.000 0.432 128 V N 4.795 124.009 119.914 -1.166 0.000 3.003 128 V HA 0.318 4.438 4.120 0.000 0.000 0.305 128 V C -0.155 175.586 176.094 -0.588 0.000 1.078 128 V CA -0.272 61.191 62.300 -1.396 0.000 1.083 128 V CB 0.807 31.742 31.823 -1.480 0.000 1.039 128 V HN 0.642 nan 8.190 nan 0.000 0.481 129 I N 4.882 125.212 120.570 -0.400 0.000 2.307 129 I HA 0.249 4.419 4.170 0.000 0.000 0.289 129 I C 0.779 176.822 176.117 -0.122 0.000 1.021 129 I CA -0.377 60.839 61.300 -0.141 0.000 1.224 129 I CB 1.150 39.157 38.000 0.011 0.000 1.376 129 I HN 0.688 nan 8.210 nan 0.000 0.470 130 D N 2.277 122.606 120.400 -0.119 0.000 2.220 130 D HA -0.222 4.418 4.640 0.000 0.000 0.198 130 D C 1.984 178.233 176.300 -0.085 0.000 1.001 130 D CA 1.962 55.891 54.000 -0.118 0.000 0.875 130 D CB 0.012 40.736 40.800 -0.126 0.000 0.921 130 D HN 0.650 nan 8.370 nan 0.000 0.454 131 T N -2.429 112.100 114.554 -0.042 0.000 3.163 131 T HA -0.013 4.337 4.350 0.000 0.000 0.260 131 T C 0.889 175.669 174.700 0.134 0.000 1.156 131 T CA 0.160 62.255 62.100 -0.008 0.000 1.072 131 T CB -0.061 68.832 68.868 0.042 0.000 0.937 131 T HN -0.030 nan 8.240 nan 0.000 0.528 132 N N 0.695 119.449 118.700 0.090 0.000 2.321 132 N HA 0.296 5.036 4.740 0.000 0.000 0.242 132 N C -0.649 174.913 175.510 0.086 0.000 1.141 132 N CA -0.209 52.921 53.050 0.133 0.000 0.864 132 N CB 0.122 38.678 38.487 0.115 0.000 1.100 132 N HN 0.447 nan 8.380 nan 0.000 0.510 133 C N 0.057 119.385 119.300 0.046 0.000 3.285 133 C HA 0.731 5.191 4.460 0.000 0.000 0.320 133 C C -0.125 174.842 174.990 -0.039 0.000 1.411 133 C CA -1.086 57.930 59.018 -0.004 0.000 1.429 133 C CB 1.524 29.238 27.740 -0.044 0.000 1.812 133 C HN 0.332 nan 8.230 nan 0.000 0.454 134 I N -0.958 119.545 120.570 -0.111 0.000 2.994 134 I HA 0.571 4.741 4.170 0.000 0.000 0.306 134 I C -1.305 174.702 176.117 -0.184 0.000 1.195 134 I CA -0.622 60.572 61.300 -0.177 0.000 1.001 134 I CB 1.949 39.751 38.000 -0.330 0.000 1.244 134 I HN 0.639 nan 8.210 nan 0.000 0.437 135 N N 2.009 120.601 118.700 -0.180 0.000 2.425 135 N HA 0.514 5.254 4.740 0.000 0.000 0.268 135 N C -1.186 174.257 175.510 -0.111 0.000 0.991 135 N CA -0.699 52.275 53.050 -0.127 0.000 0.931 135 N CB 2.328 40.731 38.487 -0.140 0.000 1.130 135 N HN 0.344 nan 8.380 nan 0.000 0.493 136 V N 4.446 124.324 119.914 -0.061 0.000 2.334 136 V HA 0.261 4.381 4.120 0.000 0.000 0.267 136 V C 0.409 176.533 176.094 0.049 0.000 1.040 136 V CA -0.623 61.653 62.300 -0.041 0.000 0.866 136 V CB 0.226 32.057 31.823 0.013 0.000 1.019 136 V HN 0.600 nan 8.190 nan 0.000 0.468 137 I N 5.207 125.810 120.570 0.055 0.000 2.598 137 I HA 0.126 4.296 4.170 0.000 0.000 0.284 137 I C 0.564 176.714 176.117 0.054 0.000 1.140 137 I CA -0.002 61.341 61.300 0.072 0.000 1.420 137 I CB 0.431 38.479 38.000 0.080 0.000 1.387 137 I HN 0.545 nan 8.210 nan 0.000 0.553 138 Q N 7.590 127.407 119.800 0.027 0.000 2.212 138 Q HA 0.267 4.607 4.340 0.000 0.000 0.238 138 Q C -1.646 174.358 176.000 0.008 0.000 0.955 138 Q CA -1.939 53.875 55.803 0.019 0.000 0.906 138 Q CB 0.375 29.116 28.738 0.005 0.000 1.215 138 Q HN 0.325 nan 8.270 nan 0.000 0.478 139 P HA -0.166 nan 4.420 nan 0.000 0.221 139 P C 0.654 177.946 177.300 -0.015 0.000 1.145 139 P CA 1.338 64.441 63.100 0.005 0.000 0.795 139 P CB 0.265 31.969 31.700 0.007 0.000 0.775 140 D N -1.850 118.535 120.400 -0.025 0.000 2.249 140 D HA -0.003 4.637 4.640 0.000 0.000 0.205 140 D C 1.524 177.787 176.300 -0.062 0.000 0.962 140 D CA 1.412 55.388 54.000 -0.040 0.000 0.860 140 D CB -0.422 40.353 40.800 -0.041 0.000 0.955 140 D HN 0.243 nan 8.370 nan 0.000 0.505 141 G N 0.211 108.967 108.800 -0.074 0.000 2.296 141 G HA2 -0.200 3.760 3.960 0.000 0.000 0.188 141 G HA3 -0.200 3.760 3.960 0.000 0.000 0.188 141 G C 0.354 175.138 174.900 -0.193 0.000 1.000 141 G CA 0.265 45.299 45.100 -0.110 0.000 0.672 141 G HN 0.685 nan 8.290 nan 0.000 0.483 142 S N 0.450 116.033 115.700 -0.195 0.000 2.632 142 S HA 0.730 5.200 4.470 0.000 0.000 0.267 142 S C -0.135 174.334 174.600 -0.218 0.000 1.276 142 S CA -0.156 57.848 58.200 -0.327 0.000 0.998 142 S CB 0.960 64.042 63.200 -0.197 0.000 0.953 142 S HN 1.230 nan 8.310 nan 0.000 0.547 143 Y N -1.211 119.078 120.300 -0.019 0.000 2.429 143 Y HA 0.728 5.278 4.550 0.000 0.000 0.342 143 Y C -0.041 175.848 175.900 -0.019 0.000 1.004 143 Y CA -1.843 56.243 58.100 -0.024 0.000 1.075 143 Y CB 0.844 39.282 38.460 -0.037 0.000 1.214 143 Y HN 0.822 nan 8.280 nan 0.000 0.455 144 R N 1.551 122.167 120.500 0.193 0.000 2.494 144 R HA 0.535 4.875 4.340 0.000 0.000 0.305 144 R C -0.778 175.555 176.300 0.055 0.000 0.959 144 R CA -0.599 55.570 56.100 0.116 0.000 0.864 144 R CB 1.486 31.837 30.300 0.084 0.000 1.159 144 R HN 0.880 nan 8.270 nan 0.000 0.446 145 S N 2.560 118.277 115.700 0.028 0.000 2.474 145 S HA 0.076 4.546 4.470 0.000 0.000 0.276 145 S C -0.600 174.011 174.600 0.017 0.000 1.227 145 S CA -0.264 57.925 58.200 -0.017 0.000 1.050 145 S CB 0.553 63.732 63.200 -0.036 0.000 0.939 145 S HN 0.634 nan 8.310 nan 0.000 0.490 146 E N 3.779 123.979 120.200 0.001 0.000 2.224 146 E HA 0.257 4.607 4.350 0.000 0.000 0.265 146 E C -0.897 175.737 176.600 0.056 0.000 0.878 146 E CA -0.589 55.843 56.400 0.054 0.000 0.759 146 E CB 1.053 30.809 29.700 0.093 0.000 1.164 146 E HN 0.656 nan 8.360 nan 0.000 0.414 147 E N 3.710 123.979 120.200 0.115 0.000 2.354 147 E HA 0.366 4.717 4.350 0.000 0.000 0.269 147 E C -0.339 176.356 176.600 0.158 0.000 1.036 147 E CA -0.211 56.271 56.400 0.136 0.000 0.876 147 E CB 1.007 30.831 29.700 0.207 0.000 1.009 147 E HN 0.382 nan 8.360 nan 0.000 0.416 148 L N -0.210 121.100 121.223 0.145 0.000 2.469 148 L HA 0.538 4.878 4.340 0.000 0.000 0.256 148 L C -0.418 176.540 176.870 0.147 0.000 1.006 148 L CA -1.035 53.910 54.840 0.175 0.000 0.832 148 L CB 1.701 43.872 42.059 0.187 0.000 1.421 148 L HN 0.192 nan 8.230 nan 0.000 0.410 149 N N 0.495 119.284 118.700 0.148 0.000 2.482 149 N HA 0.326 5.066 4.740 0.000 0.000 0.179 149 N C -0.490 175.083 175.510 0.104 0.000 1.039 149 N CA 0.584 53.711 53.050 0.129 0.000 0.884 149 N CB 0.471 39.034 38.487 0.128 0.000 1.113 149 N HN 0.555 nan 8.380 nan 0.000 0.440 150 L N 0.416 121.699 121.223 0.100 0.000 2.431 150 L HA 0.607 4.947 4.340 0.000 0.000 0.266 150 L C -1.571 175.322 176.870 0.039 0.000 0.978 150 L CA -0.755 54.126 54.840 0.068 0.000 0.822 150 L CB 2.269 44.406 42.059 0.129 0.000 1.310 150 L HN -0.273 nan 8.230 nan 0.000 0.409 151 V N 5.713 125.578 119.914 -0.083 0.000 2.577 151 V HA 0.533 4.653 4.120 0.000 0.000 0.303 151 V C -0.627 175.509 176.094 0.070 0.000 1.042 151 V CA -0.543 61.705 62.300 -0.086 0.000 0.872 151 V CB 1.874 33.370 31.823 -0.545 0.000 0.998 151 V HN 0.494 nan 8.190 nan 0.000 0.423 152 I N 6.009 126.705 120.570 0.209 0.000 2.336 152 I HA 0.555 4.726 4.170 0.000 0.000 0.292 152 I C -0.120 176.210 176.117 0.355 0.000 0.991 152 I CA -0.225 61.250 61.300 0.291 0.000 1.227 152 I CB 1.401 39.613 38.000 0.354 0.000 1.366 152 I HN 0.541 nan 8.210 nan 0.000 0.466 153 I N 3.110 123.900 120.570 0.366 0.000 3.074 153 I HA 0.689 4.859 4.170 0.000 0.000 0.310 153 I C 0.400 176.705 176.117 0.313 0.000 1.153 153 I CA -0.618 60.880 61.300 0.331 0.000 0.993 153 I CB 2.438 40.636 38.000 0.329 0.000 1.237 153 I HN 0.619 nan 8.210 nan 0.000 0.443 154 G N 3.584 112.447 108.800 0.104 0.000 2.606 154 G HA2 0.408 4.368 3.960 0.000 0.000 0.252 154 G HA3 0.408 4.368 3.960 0.000 0.000 0.252 154 G C -2.673 172.324 174.900 0.161 0.000 1.206 154 G CA -0.870 44.273 45.100 0.072 0.000 0.861 154 G HN 0.426 nan 8.290 nan 0.000 0.561 155 P HA 0.123 nan 4.420 nan 0.000 0.273 155 P C 0.347 177.717 177.300 0.117 0.000 1.250 155 P CA -0.251 62.979 63.100 0.216 0.000 0.793 155 P CB 1.469 33.346 31.700 0.295 0.000 1.011 156 S N -0.350 115.402 115.700 0.086 0.000 2.307 156 S HA 0.377 4.847 4.470 0.000 0.000 0.252 156 S C 1.855 176.482 174.600 0.044 0.000 1.204 156 S CA 0.303 58.522 58.200 0.031 0.000 1.018 156 S CB -0.564 62.651 63.200 0.024 0.000 1.077 156 S HN 0.471 nan 8.310 nan 0.000 0.454 157 A N 0.918 123.772 122.820 0.057 0.000 1.869 157 A HA -0.107 4.213 4.320 0.000 0.000 0.218 157 A C 1.011 178.596 177.584 0.001 0.000 1.203 157 A CA 2.125 54.236 52.037 0.124 0.000 0.638 157 A CB -1.131 18.002 19.000 0.221 0.000 0.831 157 A HN 0.754 nan 8.150 nan 0.000 0.450 158 D N -0.226 120.091 120.400 -0.138 0.000 2.383 158 D HA 0.289 4.929 4.640 0.000 0.000 0.245 158 D C 0.994 177.146 176.300 -0.247 0.000 1.263 158 D CA -0.166 53.532 54.000 -0.504 0.000 0.936 158 D CB -0.212 40.366 40.800 -0.369 0.000 1.053 158 D HN 0.367 nan 8.370 nan 0.000 0.507 159 I N 3.449 123.859 120.570 -0.267 0.000 2.315 159 I HA -0.277 3.893 4.170 0.000 0.000 0.251 159 I C 1.905 177.980 176.117 -0.070 0.000 1.125 159 I CA 1.015 62.243 61.300 -0.120 0.000 1.392 159 I CB -0.259 37.572 38.000 -0.281 0.000 1.065 159 I HN 0.590 nan 8.210 nan 0.000 0.424 160 I N -1.454 118.986 120.570 -0.217 0.000 3.904 160 I HA 0.109 4.279 4.170 0.000 0.000 0.333 160 I C 0.925 176.794 176.117 -0.415 0.000 1.361 160 I CA -0.212 60.874 61.300 -0.357 0.000 1.116 160 I CB -0.140 37.725 38.000 -0.224 0.000 1.028 160 I HN 0.039 nan 8.210 nan 0.000 0.398 161 Q N 2.351 122.066 119.800 -0.142 0.000 2.681 161 Q HA 0.287 4.627 4.340 0.000 0.000 0.222 161 Q C -1.116 175.004 176.000 0.200 0.000 1.258 161 Q CA -0.400 55.380 55.803 -0.039 0.000 1.014 161 Q CB -0.226 28.505 28.738 -0.011 0.000 1.384 161 Q HN 0.255 nan 8.270 nan 0.000 0.570 162 F N 2.002 122.049 119.950 0.161 0.000 2.389 162 F HA 0.479 5.006 4.527 0.000 0.000 0.337 162 F C 0.635 176.545 175.800 0.183 0.000 1.112 162 F CA -0.810 57.324 58.000 0.222 0.000 1.192 162 F CB 0.572 39.774 39.000 0.336 0.000 1.185 162 F HN 0.573 nan 8.300 nan 0.000 0.552 163 E N -0.074 120.358 120.200 0.387 0.000 2.396 163 E HA 0.416 4.767 4.350 0.000 0.000 0.280 163 E C -2.114 174.602 176.600 0.194 0.000 1.065 163 E CA -1.074 55.469 56.400 0.237 0.000 0.831 163 E CB 1.378 31.164 29.700 0.144 0.000 1.272 163 E HN 0.539 nan 8.360 nan 0.000 0.443 164 C N 2.456 121.829 119.300 0.121 0.000 2.271 164 C HA 0.661 5.121 4.460 0.000 0.000 0.323 164 C C -0.655 174.379 174.990 0.072 0.000 1.245 164 C CA -0.128 58.958 59.018 0.114 0.000 1.548 164 C CB -0.813 26.998 27.740 0.119 0.000 2.214 164 C HN 0.694 nan 8.230 nan 0.000 0.477 165 K N 3.963 124.419 120.400 0.094 0.000 2.409 165 K HA 0.914 5.234 4.320 0.000 0.000 0.252 165 K C -1.017 175.610 176.600 0.044 0.000 1.036 165 K CA -0.337 55.972 56.287 0.035 0.000 0.871 165 K CB 1.897 34.382 32.500 -0.025 0.000 1.374 165 K HN 0.681 nan 8.250 nan 0.000 0.459 166 S N -0.701 114.966 115.700 -0.054 0.000 2.588 166 S HA 0.395 4.865 4.470 0.000 0.000 0.269 166 S C 0.045 174.517 174.600 -0.212 0.000 1.157 166 S CA -0.872 57.289 58.200 -0.065 0.000 0.824 166 S CB 0.396 63.676 63.200 0.133 0.000 1.126 166 S HN 0.483 nan 8.310 nan 0.000 0.464 167 F N 1.953 121.938 119.950 0.058 0.000 2.113 167 F HA 0.364 4.891 4.527 0.000 0.000 0.297 167 F C 1.953 177.785 175.800 0.054 0.000 1.103 167 F CA 1.583 59.596 58.000 0.021 0.000 1.248 167 F CB -0.823 38.175 39.000 -0.003 0.000 0.999 167 F HN 1.257 nan 8.300 nan 0.000 0.475 168 G N 0.180 109.136 108.800 0.260 0.000 2.892 168 G HA2 -0.247 3.713 3.960 0.000 0.000 0.686 168 G HA3 -0.247 3.713 3.960 0.000 0.000 0.686 168 G C -0.186 174.839 174.900 0.208 0.000 1.244 168 G CA -0.384 44.844 45.100 0.214 0.000 0.947 168 G HN 0.567 nan 8.290 nan 0.000 0.584 169 H N 1.190 120.328 119.070 0.113 0.000 2.801 169 H HA 0.102 4.658 4.556 0.000 0.000 0.377 169 H C 1.375 176.742 175.328 0.065 0.000 1.304 169 H CA 0.841 56.940 56.048 0.085 0.000 1.451 169 H CB 0.988 30.801 29.762 0.086 0.000 1.474 169 H HN 0.679 nan 8.280 nan 0.000 0.620 170 D N 1.108 121.324 120.400 -0.307 0.000 2.162 170 D HA -0.125 4.515 4.640 0.000 0.000 0.203 170 D C 1.749 178.116 176.300 0.111 0.000 0.967 170 D CA 1.618 55.554 54.000 -0.106 0.000 0.840 170 D CB 0.441 41.104 40.800 -0.228 0.000 0.972 170 D HN 0.397 nan 8.370 nan 0.000 0.482 171 V N -1.655 118.488 119.914 0.382 0.000 3.090 171 V HA 0.229 4.349 4.120 0.000 0.000 0.237 171 V C 0.846 177.052 176.094 0.187 0.000 1.209 171 V CA -0.357 62.091 62.300 0.247 0.000 1.209 171 V CB 0.018 31.963 31.823 0.203 0.000 0.971 171 V HN -0.149 nan 8.190 nan 0.000 0.477 172 L N 2.973 124.309 121.223 0.189 0.000 2.452 172 L HA 0.399 4.739 4.340 0.000 0.000 0.267 172 L C 0.240 177.148 176.870 0.064 0.000 1.188 172 L CA 0.423 55.252 54.840 -0.018 0.000 0.821 172 L CB -0.272 41.634 42.059 -0.255 0.000 1.102 172 L HN 0.376 nan 8.230 nan 0.000 0.470 173 N N 3.518 122.228 118.700 0.017 0.000 3.044 173 N HA 0.201 4.941 4.740 0.000 0.000 0.254 173 N C 1.127 176.680 175.510 0.071 0.000 1.253 173 N CA -0.171 52.922 53.050 0.073 0.000 0.944 173 N CB 0.921 39.461 38.487 0.088 0.000 1.217 173 N HN 0.535 nan 8.380 nan 0.000 0.498 174 L N 0.150 121.434 121.223 0.103 0.000 2.081 174 L HA -0.204 4.136 4.340 0.000 0.000 0.212 174 L C 2.305 179.291 176.870 0.193 0.000 1.080 174 L CA 1.532 56.463 54.840 0.152 0.000 0.754 174 L CB -0.732 41.460 42.059 0.222 0.000 0.893 174 L HN 0.428 nan 8.230 nan 0.000 0.433 175 T N -3.510 111.153 114.554 0.181 0.000 3.148 175 T HA 0.034 4.384 4.350 0.000 0.000 0.253 175 T C 1.420 176.246 174.700 0.210 0.000 1.134 175 T CA 0.170 62.385 62.100 0.192 0.000 1.051 175 T CB 0.008 68.974 68.868 0.163 0.000 0.959 175 T HN 0.364 nan 8.240 nan 0.000 0.525 176 R N 0.678 121.323 120.500 0.242 0.000 2.549 176 R HA 0.212 4.552 4.340 0.000 0.000 0.399 176 R C 0.524 177.127 176.300 0.506 0.000 0.964 176 R CA 0.090 56.422 56.100 0.386 0.000 1.173 176 R CB 0.307 30.800 30.300 0.321 0.000 1.535 176 R HN 0.391 nan 8.270 nan 0.000 0.551 177 N N -0.393 118.484 118.700 0.295 0.000 2.238 177 N HA 0.074 4.814 4.740 0.000 0.000 0.235 177 N C 0.932 176.546 175.510 0.173 0.000 1.209 177 N CA 0.538 53.677 53.050 0.148 0.000 0.879 177 N CB 1.142 39.527 38.487 -0.170 0.000 1.136 177 N HN 0.180 nan 8.380 nan 0.000 0.517 178 G N 0.248 109.269 108.800 0.369 0.000 2.234 178 G HA2 -0.398 3.562 3.960 0.000 0.000 0.260 178 G HA3 -0.398 3.562 3.960 0.000 0.000 0.260 178 G C 0.548 175.669 174.900 0.369 0.000 0.987 178 G CA 0.607 45.955 45.100 0.415 0.000 0.625 178 G HN 0.295 nan 8.290 nan 0.000 0.532 179 Y N 0.886 121.259 120.300 0.123 0.000 2.109 179 Y HA 0.348 4.898 4.550 0.000 0.000 0.285 179 Y C 2.264 178.293 175.900 0.215 0.000 1.131 179 Y CA 1.705 59.904 58.100 0.164 0.000 1.121 179 Y CB -0.847 37.725 38.460 0.187 0.000 0.987 179 Y HN 1.479 nan 8.280 nan 0.000 0.495 180 G N -0.607 108.421 108.800 0.380 0.000 2.707 180 G HA2 0.179 4.139 3.960 0.000 0.000 0.686 180 G HA3 0.179 4.139 3.960 0.000 0.000 0.686 180 G C -0.622 174.440 174.900 0.270 0.000 1.315 180 G CA -0.392 44.873 45.100 0.274 0.000 0.832 180 G HN 0.847 nan 8.290 nan 0.000 0.573 181 S N -1.655 114.183 115.700 0.231 0.000 2.588 181 S HA 0.761 5.231 4.470 0.000 0.000 0.269 181 S C -0.284 174.450 174.600 0.223 0.000 1.157 181 S CA 0.086 58.426 58.200 0.234 0.000 0.824 181 S CB 1.540 64.887 63.200 0.244 0.000 1.126 181 S HN 1.685 nan 8.310 nan 0.000 0.464 182 T N 3.222 117.922 114.554 0.244 0.000 2.871 182 T HA 0.152 4.502 4.350 0.000 0.000 0.296 182 T C -0.363 174.493 174.700 0.260 0.000 0.998 182 T CA 0.283 62.521 62.100 0.231 0.000 1.162 182 T CB -0.093 68.936 68.868 0.268 0.000 0.947 182 T HN 0.453 nan 8.240 nan 0.000 0.536 183 Q N 2.533 122.429 119.800 0.160 0.000 2.278 183 Q HA 0.299 4.639 4.340 0.000 0.000 0.257 183 Q C -1.024 175.028 176.000 0.087 0.000 0.928 183 Q CA -0.295 55.611 55.803 0.172 0.000 0.932 183 Q CB 1.197 30.020 28.738 0.142 0.000 1.221 183 Q HN 0.630 nan 8.270 nan 0.000 0.434 184 Y N 2.202 122.550 120.300 0.080 0.000 2.417 184 Y HA 0.393 4.943 4.550 0.000 0.000 0.336 184 Y C 0.245 176.208 175.900 0.106 0.000 0.961 184 Y CA -0.446 57.711 58.100 0.095 0.000 1.215 184 Y CB 0.871 39.353 38.460 0.038 0.000 1.120 184 Y HN 0.434 nan 8.280 nan 0.000 0.499 185 I N 4.981 125.681 120.570 0.217 0.000 2.304 185 I HA 0.333 4.503 4.170 0.000 0.000 0.291 185 I C 0.045 176.319 176.117 0.261 0.000 1.018 185 I CA -0.605 60.819 61.300 0.207 0.000 1.260 185 I CB 0.716 38.795 38.000 0.132 0.000 1.390 185 I HN 0.423 nan 8.210 nan 0.000 0.475 186 R N 6.085 126.747 120.500 0.271 0.000 2.267 186 R HA 0.488 4.828 4.340 0.000 0.000 0.319 186 R C -1.002 175.484 176.300 0.309 0.000 1.067 186 R CA -0.018 56.258 56.100 0.293 0.000 0.936 186 R CB 0.718 31.184 30.300 0.276 0.000 1.006 186 R HN 0.444 nan 8.270 nan 0.000 0.452 187 F N 0.609 120.571 119.950 0.019 0.000 2.693 187 F HA 0.400 4.927 4.527 0.000 0.000 0.309 187 F C -1.406 174.298 175.800 -0.160 0.000 1.129 187 F CA -0.624 57.122 58.000 -0.424 0.000 0.948 187 F CB 2.205 41.010 39.000 -0.325 0.000 1.315 187 F HN 0.356 nan 8.300 nan 0.000 0.447 188 S N 4.201 118.946 115.700 -1.592 0.000 2.668 188 S HA 0.510 4.980 4.470 0.000 0.000 0.277 188 S C -2.647 171.263 174.600 -1.150 0.000 1.170 188 S CA -1.164 56.633 58.200 -0.671 0.000 0.994 188 S CB 2.094 65.404 63.200 0.184 0.000 1.051 188 S HN 0.490 nan 8.310 nan 0.000 0.484 189 P HA 0.215 nan 4.420 nan 0.000 0.255 189 P C 0.017 177.157 177.300 -0.267 0.000 1.248 189 P CA 0.253 63.113 63.100 -0.400 0.000 0.807 189 P CB 0.175 31.729 31.700 -0.243 0.000 1.150 190 D N -0.662 119.585 120.400 -0.255 0.000 2.340 190 D HA 0.129 4.769 4.640 0.000 0.000 0.220 190 D C 0.205 176.033 176.300 -0.786 0.000 1.039 190 D CA 0.639 54.363 54.000 -0.460 0.000 0.866 190 D CB 0.066 40.573 40.800 -0.488 0.000 0.913 190 D HN 0.222 nan 8.370 nan 0.000 0.523 191 F N -0.854 119.007 119.950 -0.148 0.000 2.626 191 F HA 0.461 4.989 4.527 0.000 0.000 0.311 191 F C 0.404 176.106 175.800 -0.163 0.000 1.088 191 F CA -0.791 57.104 58.000 -0.175 0.000 0.949 191 F CB 2.362 41.207 39.000 -0.258 0.000 1.322 191 F HN -0.457 nan 8.300 nan 0.000 0.461 192 T N 0.381 114.902 114.554 -0.054 0.000 2.739 192 T HA 0.672 5.022 4.350 0.000 0.000 0.303 192 T C -1.934 172.514 174.700 -0.421 0.000 1.389 192 T CA -0.634 61.361 62.100 -0.174 0.000 1.001 192 T CB 0.777 69.789 68.868 0.240 0.000 1.436 192 T HN 0.266 nan 8.240 nan 0.000 0.500 193 F N 0.438 120.571 119.950 0.305 0.000 2.492 193 F HA 0.711 5.238 4.527 0.000 0.000 0.327 193 F C 1.030 177.057 175.800 0.379 0.000 1.079 193 F CA -0.800 57.368 58.000 0.281 0.000 0.967 193 F CB 1.599 40.708 39.000 0.181 0.000 1.169 193 F HN 0.649 nan 8.300 nan 0.000 0.472 194 G N 1.230 110.365 108.800 0.559 0.000 2.371 194 G HA2 0.616 4.576 3.960 0.000 0.000 0.326 194 G HA3 0.616 4.576 3.960 0.000 0.000 0.326 194 G C -1.582 173.557 174.900 0.399 0.000 1.127 194 G CA -0.493 44.885 45.100 0.463 0.000 0.885 194 G HN 0.553 nan 8.290 nan 0.000 0.477 195 F N -0.631 119.431 119.950 0.187 0.000 2.620 195 F HA 0.783 5.310 4.527 0.000 0.000 0.320 195 F C -0.497 175.389 175.800 0.143 0.000 1.069 195 F CA -1.748 56.339 58.000 0.145 0.000 0.953 195 F CB 1.867 40.934 39.000 0.111 0.000 1.322 195 F HN 0.476 nan 8.300 nan 0.000 0.479 196 E N 0.804 121.131 120.200 0.212 0.000 2.191 196 E HA 0.182 4.532 4.350 0.000 0.000 0.274 196 E C -0.965 175.750 176.600 0.192 0.000 0.948 196 E CA -0.771 55.697 56.400 0.114 0.000 0.802 196 E CB 1.191 30.952 29.700 0.103 0.000 1.137 196 E HN 0.565 nan 8.360 nan 0.000 0.397 197 E N 1.796 122.086 120.200 0.150 0.000 2.265 197 E HA 0.056 4.406 4.350 0.000 0.000 0.272 197 E C -0.872 175.784 176.600 0.093 0.000 1.067 197 E CA 0.122 56.601 56.400 0.131 0.000 0.900 197 E CB 0.938 30.697 29.700 0.098 0.000 1.017 197 E HN 0.315 nan 8.360 nan 0.000 0.431 198 S N 4.440 120.187 115.700 0.078 0.000 3.024 198 S HA 0.055 4.526 4.470 0.000 0.000 0.316 198 S C 0.619 175.233 174.600 0.024 0.000 1.197 198 S CA -0.399 57.826 58.200 0.041 0.000 1.097 198 S CB -0.804 62.404 63.200 0.014 0.000 1.471 198 S HN 0.333 nan 8.310 nan 0.000 0.543 199 L N 1.709 122.951 121.223 0.031 0.000 2.827 199 L HA 0.189 4.530 4.340 0.000 0.000 0.280 199 L C 0.160 177.038 176.870 0.013 0.000 1.122 199 L CA 0.337 55.192 54.840 0.025 0.000 1.044 199 L CB -0.576 41.502 42.059 0.030 0.000 1.402 199 L HN 0.363 nan 8.230 nan 0.000 0.467 200 E N 2.164 122.367 120.200 0.005 0.000 2.191 200 E HA 0.172 4.523 4.350 0.000 0.000 0.274 200 E C 1.217 177.818 176.600 0.002 0.000 0.948 200 E CA -0.318 56.080 56.400 -0.002 0.000 0.802 200 E CB 2.402 32.093 29.700 -0.014 0.000 1.137 200 E HN 0.575 nan 8.360 nan 0.000 0.397 201 V N 1.035 120.950 119.914 0.002 0.000 2.363 201 V HA -0.297 3.823 4.120 0.000 0.000 0.254 201 V C 1.250 177.347 176.094 0.005 0.000 1.074 201 V CA 2.518 64.821 62.300 0.004 0.000 1.069 201 V CB -0.414 31.411 31.823 0.003 0.000 0.659 201 V HN 0.844 nan 8.190 nan 0.000 0.455 202 D N 1.004 121.405 120.400 0.002 0.000 2.340 202 D HA 0.056 4.696 4.640 0.000 0.000 0.217 202 D C 0.899 177.203 176.300 0.007 0.000 1.081 202 D CA 0.559 54.561 54.000 0.004 0.000 0.842 202 D CB -0.579 40.221 40.800 0.000 0.000 0.934 202 D HN 0.746 nan 8.370 nan 0.000 0.511 203 T N -1.589 112.970 114.554 0.008 0.000 2.910 203 T HA 0.145 4.495 4.350 0.000 0.000 0.293 203 T C 0.276 174.990 174.700 0.024 0.000 1.015 203 T CA -0.936 61.170 62.100 0.011 0.000 1.094 203 T CB 0.983 69.852 68.868 0.002 0.000 0.968 203 T HN 0.142 nan 8.240 nan 0.000 0.521 204 N N 3.625 122.348 118.700 0.037 0.000 2.294 204 N HA -0.001 4.739 4.740 0.000 0.000 0.263 204 N C -0.990 174.553 175.510 0.055 0.000 1.281 204 N CA -1.265 51.818 53.050 0.055 0.000 0.846 204 N CB 0.703 39.246 38.487 0.093 0.000 1.061 204 N HN 0.528 nan 8.380 nan 0.000 0.478 205 P HA -0.042 nan 4.420 nan 0.000 0.226 205 P C 0.712 178.048 177.300 0.061 0.000 1.161 205 P CA 0.761 63.890 63.100 0.049 0.000 0.804 205 P CB 0.221 31.941 31.700 0.035 0.000 0.829 206 L N 0.352 121.613 121.223 0.064 0.000 2.747 206 L HA 0.097 4.437 4.340 0.000 0.000 0.248 206 L C 0.851 177.788 176.870 0.112 0.000 1.191 206 L CA -0.156 54.726 54.840 0.069 0.000 1.003 206 L CB -0.899 41.191 42.059 0.051 0.000 1.235 206 L HN -0.092 nan 8.230 nan 0.000 0.426 207 L N 0.859 122.169 121.223 0.145 0.000 2.462 207 L HA 0.122 4.462 4.340 0.000 0.000 0.283 207 L C 1.839 178.858 176.870 0.248 0.000 1.166 207 L CA -0.188 54.807 54.840 0.258 0.000 0.964 207 L CB -0.054 42.166 42.059 0.267 0.000 1.294 207 L HN 0.376 nan 8.230 nan 0.000 0.449 208 G N 3.336 112.253 108.800 0.195 0.000 3.645 208 G HA2 -0.398 3.562 3.960 0.000 0.000 0.296 208 G HA3 -0.398 3.562 3.960 0.000 0.000 0.296 208 G C 0.621 175.512 174.900 -0.015 0.000 1.048 208 G CA 1.259 46.397 45.100 0.064 0.000 0.970 208 G HN 0.767 nan 8.290 nan 0.000 1.298 209 A N -2.988 119.759 122.820 -0.121 0.000 4.367 209 A HA 0.777 5.097 4.320 0.000 0.000 0.174 209 A C 1.511 178.979 177.584 -0.193 0.000 0.690 209 A CA 0.731 52.684 52.037 -0.140 0.000 0.856 209 A CB -0.417 18.488 19.000 -0.159 0.000 1.848 209 A HN 1.567 nan 8.150 nan 0.000 0.887 210 G N 0.297 108.968 108.800 -0.215 0.000 2.632 210 G HA2 0.226 4.186 3.960 0.000 0.000 0.183 210 G HA3 0.226 4.186 3.960 0.000 0.000 0.183 210 G C 0.332 175.042 174.900 -0.316 0.000 1.592 210 G CA 0.340 45.327 45.100 -0.188 0.000 0.880 210 G HN 0.696 nan 8.290 nan 0.000 0.399 211 K N -0.056 120.155 120.400 -0.314 0.000 2.355 211 K HA 0.314 4.634 4.320 0.000 0.000 0.270 211 K C -1.173 174.982 176.600 -0.743 0.000 1.003 211 K CA 0.250 56.317 56.287 -0.366 0.000 0.957 211 K CB 0.598 33.004 32.500 -0.156 0.000 0.939 211 K HN 0.176 nan 8.250 nan 0.000 0.482 212 F N 0.253 119.815 119.950 -0.646 0.000 2.579 212 F HA 0.494 5.021 4.527 -0.000 0.000 0.324 212 F C 0.158 175.455 175.800 -0.837 0.000 1.058 212 F CA -0.786 56.736 58.000 -0.797 0.000 0.944 212 F CB 1.805 40.239 39.000 -0.944 0.000 1.245 212 F HN 0.452 nan 8.300 nan 0.000 0.477 213 A N 0.869 123.405 122.820 -0.473 0.000 2.340 213 A HA 0.685 5.005 4.320 0.000 0.000 0.331 213 A C -0.551 177.208 177.584 0.291 0.000 1.140 213 A CA -0.605 51.262 52.037 -0.284 0.000 0.801 213 A CB 0.654 19.053 19.000 -1.003 0.000 1.234 213 A HN 0.663 nan 8.150 nan 0.000 0.469 214 T N 1.677 116.530 114.554 0.498 0.000 2.919 214 T HA 0.138 4.489 4.350 0.000 0.000 0.302 214 T C -0.016 174.969 174.700 0.475 0.000 1.031 214 T CA 0.244 62.649 62.100 0.508 0.000 1.127 214 T CB 0.358 69.514 68.868 0.479 0.000 0.952 214 T HN 0.634 nan 8.240 nan 0.000 0.540 215 D N 4.064 124.710 120.400 0.410 0.000 2.339 215 D HA 0.073 4.713 4.640 0.000 0.000 0.256 215 D C -1.058 175.416 176.300 0.291 0.000 1.214 215 D CA -2.146 52.095 54.000 0.401 0.000 0.877 215 D CB 1.409 42.340 40.800 0.220 0.000 1.111 215 D HN 0.188 nan 8.370 nan 0.000 0.478 216 P HA -0.175 nan 4.420 nan 0.000 0.220 216 P C 0.946 178.326 177.300 0.134 0.000 1.144 216 P CA 0.803 64.055 63.100 0.253 0.000 0.800 216 P CB 0.241 32.027 31.700 0.143 0.000 0.772 217 A N -0.141 122.675 122.820 -0.006 0.000 1.969 217 A HA -0.057 4.263 4.320 0.000 0.000 0.218 217 A C 2.434 179.963 177.584 -0.091 0.000 1.169 217 A CA 1.274 53.215 52.037 -0.160 0.000 0.635 217 A CB -1.417 17.341 19.000 -0.403 0.000 0.810 217 A HN 0.093 nan 8.150 nan 0.000 0.445 218 V N -0.304 119.624 119.914 0.022 0.000 2.453 218 V HA -0.180 3.940 4.120 0.000 0.000 0.247 218 V C 2.722 178.841 176.094 0.042 0.000 1.048 218 V CA 2.368 64.729 62.300 0.101 0.000 1.049 218 V CB -0.966 30.950 31.823 0.155 0.000 0.672 218 V HN 0.606 nan 8.190 nan 0.000 0.457 219 T N 0.515 115.146 114.554 0.129 0.000 2.708 219 T HA -0.180 4.170 4.350 0.000 0.000 0.266 219 T C 1.880 176.616 174.700 0.060 0.000 1.037 219 T CA 1.789 64.024 62.100 0.225 0.000 1.146 219 T CB -0.311 68.879 68.868 0.536 0.000 0.865 219 T HN 0.305 nan 8.240 nan 0.000 0.435 220 L N 1.428 122.502 121.223 -0.249 0.000 2.056 220 L HA 0.144 4.484 4.340 0.000 0.000 0.207 220 L C 2.600 179.164 176.870 -0.510 0.000 1.078 220 L CA 1.738 56.146 54.840 -0.719 0.000 0.749 220 L CB -0.979 40.435 42.059 -1.075 0.000 0.901 220 L HN 0.216 nan 8.230 nan 0.000 0.433 221 A N -1.287 121.246 122.820 -0.478 0.000 1.940 221 A HA -0.318 4.002 4.320 0.000 0.000 0.219 221 A C 2.240 179.554 177.584 -0.449 0.000 1.176 221 A CA 1.841 53.478 52.037 -0.667 0.000 0.631 221 A CB -1.089 17.237 19.000 -1.123 0.000 0.814 221 A HN 0.749 nan 8.150 nan 0.000 0.446 222 H N -0.106 118.769 119.070 -0.325 0.000 2.290 222 H HA -0.131 4.425 4.556 0.000 0.000 0.298 222 H C 1.950 177.155 175.328 -0.205 0.000 1.087 222 H CA 2.080 57.998 56.048 -0.217 0.000 1.291 222 H CB 0.071 29.794 29.762 -0.066 0.000 1.369 222 H HN 0.389 nan 8.280 nan 0.000 0.492 223 E N 0.535 120.736 120.200 0.002 0.000 2.110 223 E HA -0.126 4.224 4.350 0.000 0.000 0.193 223 E C 2.589 179.129 176.600 -0.101 0.000 0.988 223 E CA 0.809 57.240 56.400 0.052 0.000 0.804 223 E CB -0.308 29.435 29.700 0.071 0.000 0.745 223 E HN 0.562 nan 8.360 nan 0.000 0.458 224 L N 0.395 121.476 121.223 -0.236 0.000 2.191 224 L HA -0.124 4.216 4.340 0.000 0.000 0.212 224 L C 2.425 179.143 176.870 -0.253 0.000 1.103 224 L CA 0.709 55.407 54.840 -0.236 0.000 0.769 224 L CB -0.342 41.516 42.059 -0.336 0.000 0.908 224 L HN 0.092 nan 8.230 nan 0.000 0.438 225 I N -1.341 119.012 120.570 -0.362 0.000 2.353 225 I HA -0.261 3.909 4.170 0.000 0.000 0.248 225 I C 2.586 178.306 176.117 -0.661 0.000 1.119 225 I CA 0.796 61.810 61.300 -0.476 0.000 1.417 225 I CB -0.424 37.283 38.000 -0.489 0.000 1.078 225 I HN 0.291 nan 8.210 nan 0.000 0.421 226 H N 0.771 119.598 119.070 -0.404 0.000 2.353 226 H HA -0.065 4.491 4.556 0.000 0.000 0.300 226 H C 2.377 177.628 175.328 -0.129 0.000 1.090 226 H CA 1.557 57.453 56.048 -0.253 0.000 1.327 226 H CB -0.314 29.395 29.762 -0.089 0.000 1.383 226 H HN 0.339 nan 8.280 nan 0.000 0.508 227 A N 1.566 124.410 122.820 0.040 0.000 1.883 227 A HA -0.255 4.065 4.320 0.000 0.000 0.217 227 A C 2.421 180.068 177.584 0.105 0.000 1.186 227 A CA 2.117 54.201 52.037 0.079 0.000 0.624 227 A CB -0.508 18.526 19.000 0.057 0.000 0.822 227 A HN 0.720 nan 8.150 nan 0.000 0.444 228 E N -0.579 119.637 120.200 0.027 0.000 2.085 228 E HA -0.276 4.074 4.350 0.000 0.000 0.194 228 E C 1.732 178.498 176.600 0.278 0.000 0.994 228 E CA 1.543 58.030 56.400 0.145 0.000 0.801 228 E CB -0.818 28.903 29.700 0.035 0.000 0.743 228 E HN 0.843 nan 8.360 nan 0.000 0.453 229 H N 0.738 119.889 119.070 0.135 0.000 2.321 229 H HA 0.028 4.584 4.556 0.000 0.000 0.300 229 H C 2.366 177.794 175.328 0.166 0.000 1.087 229 H CA 1.303 57.412 56.048 0.102 0.000 1.319 229 H CB 0.033 29.829 29.762 0.056 0.000 1.379 229 H HN 0.076 nan 8.280 nan 0.000 0.501 230 R N 0.488 121.168 120.500 0.301 0.000 2.092 230 R HA -0.069 4.271 4.340 0.000 0.000 0.231 230 R C 2.285 178.733 176.300 0.246 0.000 1.119 230 R CA 0.828 57.072 56.100 0.240 0.000 0.970 230 R CB -0.134 30.283 30.300 0.195 0.000 0.864 230 R HN 0.280 nan 8.270 nan 0.000 0.440 231 L N -0.763 120.617 121.223 0.261 0.000 2.201 231 L HA -0.130 4.210 4.340 0.000 0.000 0.212 231 L C 1.200 178.133 176.870 0.105 0.000 1.105 231 L CA 1.014 55.969 54.840 0.192 0.000 0.775 231 L CB -0.014 42.154 42.059 0.182 0.000 0.913 231 L HN 0.192 nan 8.230 nan 0.000 0.440 232 Y N -0.452 119.974 120.300 0.210 0.000 2.457 232 Y HA 0.249 4.799 4.550 0.000 0.000 0.263 232 Y C 1.674 177.772 175.900 0.330 0.000 1.164 232 Y CA 0.122 58.384 58.100 0.269 0.000 1.274 232 Y CB 0.151 38.781 38.460 0.283 0.000 1.097 232 Y HN 0.169 nan 8.280 nan 0.000 0.523 233 G N 2.009 111.016 108.800 0.345 0.000 2.283 233 G HA2 -0.313 3.647 3.960 0.000 0.000 0.280 233 G HA3 -0.313 3.647 3.960 0.000 0.000 0.280 233 G C 0.563 175.550 174.900 0.145 0.000 1.029 233 G CA 0.892 46.165 45.100 0.288 0.000 0.840 233 G HN 0.673 nan 8.290 nan 0.000 0.505 234 I N -3.207 117.338 120.570 -0.042 0.000 3.707 234 I HA 0.766 4.936 4.170 0.000 0.000 0.330 234 I C 0.958 176.837 176.117 -0.397 0.000 1.572 234 I CA -0.296 60.569 61.300 -0.724 0.000 1.104 234 I CB 0.452 38.155 38.000 -0.495 0.000 1.240 234 I HN 0.306 nan 8.210 nan 0.000 0.475 235 A N 1.827 124.609 122.820 -0.064 0.000 2.407 235 A HA 0.575 4.896 4.320 0.000 0.000 0.248 235 A C 0.108 177.698 177.584 0.011 0.000 1.082 235 A CA -0.215 51.832 52.037 0.017 0.000 0.785 235 A CB 0.220 19.297 19.000 0.127 0.000 1.020 235 A HN 0.481 nan 8.150 nan 0.000 0.489 236 I N 2.565 123.095 120.570 -0.066 0.000 2.416 236 I HA 0.025 4.195 4.170 0.000 0.000 0.288 236 I C 0.742 176.832 176.117 -0.045 0.000 1.051 236 I CA -0.524 60.687 61.300 -0.149 0.000 1.375 236 I CB 0.464 38.306 38.000 -0.263 0.000 1.407 236 I HN 0.680 nan 8.210 nan 0.000 0.516 237 N N 9.653 128.333 118.700 -0.032 0.000 2.223 237 N HA -0.063 4.677 4.740 0.000 0.000 0.271 237 N C -1.395 174.100 175.510 -0.024 0.000 1.315 237 N CA -0.737 52.309 53.050 -0.006 0.000 0.835 237 N CB 0.945 39.425 38.487 -0.012 0.000 1.066 237 N HN 0.393 nan 8.380 nan 0.000 0.486 238 P HA -0.128 nan 4.420 nan 0.000 0.236 238 P C 0.508 177.789 177.300 -0.031 0.000 1.172 238 P CA 0.852 63.947 63.100 -0.009 0.000 0.759 238 P CB 0.128 31.828 31.700 0.001 0.000 0.843 239 N N -0.202 118.471 118.700 -0.045 0.000 2.300 239 N HA -0.102 4.638 4.740 0.000 0.000 0.179 239 N C 0.834 176.270 175.510 -0.123 0.000 1.016 239 N CA 0.490 53.503 53.050 -0.062 0.000 0.876 239 N CB -0.751 37.707 38.487 -0.049 0.000 0.979 239 N HN -0.165 nan 8.380 nan 0.000 0.432 240 R N 1.280 121.671 120.500 -0.182 0.000 2.446 240 R HA 0.173 4.513 4.340 0.000 0.000 0.314 240 R C -0.104 175.892 176.300 -0.507 0.000 1.003 240 R CA -0.059 55.788 56.100 -0.422 0.000 1.018 240 R CB -0.195 29.822 30.300 -0.472 0.000 0.945 240 R HN 0.309 nan 8.270 nan 0.000 0.419 241 V N 0.180 119.798 119.914 -0.493 0.000 3.130 241 V HA 0.661 4.781 4.120 0.000 0.000 0.310 241 V C -1.032 175.096 176.094 0.057 0.000 1.158 241 V CA -1.305 60.900 62.300 -0.159 0.000 1.029 241 V CB 2.504 34.299 31.823 -0.046 0.000 1.057 241 V HN 0.499 nan 8.190 nan 0.000 0.436 242 F N 1.546 121.617 119.950 0.202 0.000 2.482 242 F HA 0.762 5.289 4.527 0.000 0.000 0.331 242 F C 0.169 176.012 175.800 0.071 0.000 1.115 242 F CA -0.767 57.376 58.000 0.238 0.000 0.955 242 F CB 1.955 41.146 39.000 0.320 0.000 1.136 242 F HN 0.543 nan 8.300 nan 0.000 0.452 243 K N 5.365 125.534 120.400 -0.384 0.000 2.171 243 K HA 0.314 4.634 4.320 0.000 0.000 0.274 243 K C -0.849 175.680 176.600 -0.119 0.000 1.110 243 K CA -0.137 56.033 56.287 -0.194 0.000 0.952 243 K CB 0.397 32.768 32.500 -0.215 0.000 1.309 243 K HN 0.409 nan 8.250 nan 0.000 0.414 244 V N 2.764 122.788 119.914 0.183 0.000 2.655 244 V HA -0.039 4.081 4.120 0.000 0.000 0.300 244 V C 0.493 176.696 176.094 0.183 0.000 1.044 244 V CA -0.489 62.001 62.300 0.318 0.000 1.095 244 V CB 0.588 32.667 31.823 0.427 0.000 0.952 244 V HN 0.645 nan 8.190 nan 0.000 0.485 245 N N 3.821 122.625 118.700 0.173 0.000 2.437 245 N HA 0.219 4.960 4.740 0.000 0.000 0.243 245 N C 0.443 176.034 175.510 0.136 0.000 1.041 245 N CA 0.104 53.224 53.050 0.117 0.000 0.940 245 N CB 1.373 39.908 38.487 0.080 0.000 1.133 245 N HN 0.702 nan 8.380 nan 0.000 0.506 246 T N 2.060 116.688 114.554 0.123 0.000 3.401 246 T HA 0.221 4.571 4.350 0.000 0.000 0.225 246 T C 0.460 175.217 174.700 0.096 0.000 0.961 246 T CA 0.271 62.439 62.100 0.114 0.000 1.429 246 T CB -0.163 68.744 68.868 0.065 0.000 1.213 246 T HN 0.434 nan 8.240 nan 0.000 0.440 247 N N 0.061 118.856 118.700 0.157 0.000 2.491 247 N HA 0.549 5.289 4.740 0.000 0.000 0.279 247 N C 0.733 176.224 175.510 -0.032 0.000 1.236 247 N CA -0.022 53.071 53.050 0.071 0.000 0.982 247 N CB 1.350 39.988 38.487 0.253 0.000 1.194 247 N HN 0.310 nan 8.380 nan 0.000 0.582 248 A N -0.101 122.528 122.820 -0.319 0.000 2.081 248 A HA 0.031 4.351 4.320 0.000 0.000 0.214 248 A C 0.713 178.176 177.584 -0.202 0.000 1.158 248 A CA 0.610 52.484 52.037 -0.272 0.000 0.724 248 A CB -0.474 18.301 19.000 -0.375 0.000 0.826 248 A HN 0.691 nan 8.150 nan 0.000 0.463 249 Y N -2.168 118.109 120.300 -0.039 0.000 2.471 249 Y HA 0.228 4.778 4.550 0.000 0.000 0.321 249 Y C -0.503 175.114 175.900 -0.473 0.000 1.195 249 Y CA -0.090 57.882 58.100 -0.214 0.000 1.272 249 Y CB -0.396 37.915 38.460 -0.248 0.000 1.097 249 Y HN 0.280 nan 8.280 nan 0.000 0.507 250 Y N 0.774 121.120 120.300 0.078 0.000 2.445 250 Y HA 0.253 4.803 4.550 0.000 0.000 0.332 250 Y C 0.035 175.951 175.900 0.027 0.000 1.037 250 Y CA -1.814 56.320 58.100 0.056 0.000 1.296 250 Y CB 0.728 39.221 38.460 0.054 0.000 1.099 250 Y HN 0.126 nan 8.280 nan 0.000 0.496 255 L N 2.619 123.844 121.223 0.003 0.000 2.372 255 L HA 0.564 4.904 4.340 0.000 0.000 0.274 255 L C 0.009 176.903 176.870 0.040 0.000 0.988 255 L CA -0.523 54.314 54.840 -0.005 0.000 0.833 255 L CB 1.378 43.427 42.059 -0.017 0.000 1.236 255 L HN 0.685 nan 8.230 nan 0.000 0.410 256 E N 3.610 123.821 120.200 0.020 0.000 2.373 256 E HA 0.418 4.769 4.350 0.000 0.000 0.267 256 E C -0.964 175.646 176.600 0.017 0.000 1.032 256 E CA -0.305 56.110 56.400 0.026 0.000 0.889 256 E CB 1.978 31.681 29.700 0.006 0.000 0.984 256 E HN 0.378 nan 8.360 nan 0.000 0.425 257 V N 2.233 122.171 119.914 0.039 0.000 2.686 257 V HA 0.150 4.270 4.120 0.000 0.000 0.306 257 V C -0.076 176.082 176.094 0.106 0.000 1.065 257 V CA -0.934 61.350 62.300 -0.027 0.000 0.894 257 V CB 1.907 33.574 31.823 -0.261 0.000 1.004 257 V HN 0.790 nan 8.190 nan 0.000 0.424 258 S N 3.943 119.698 115.700 0.091 0.000 2.580 258 S HA 0.399 4.869 4.470 0.000 0.000 0.274 258 S C 0.891 175.684 174.600 0.322 0.000 1.329 258 S CA -0.238 58.055 58.200 0.156 0.000 1.036 258 S CB 0.521 63.771 63.200 0.084 0.000 0.919 258 S HN 0.409 nan 8.310 nan 0.000 0.515 259 F N 1.517 121.523 119.950 0.093 0.000 2.126 259 F HA -0.016 4.512 4.527 0.000 0.000 0.299 259 F C 2.516 178.351 175.800 0.059 0.000 1.096 259 F CA 1.611 59.671 58.000 0.100 0.000 1.255 259 F CB -1.417 37.653 39.000 0.117 0.000 0.997 259 F HN 0.766 nan 8.300 nan 0.000 0.479 260 E N 0.598 120.945 120.200 0.246 0.000 2.097 260 E HA -0.207 4.143 4.350 0.000 0.000 0.196 260 E C 2.011 178.776 176.600 0.276 0.000 1.000 260 E CA 1.702 58.218 56.400 0.194 0.000 0.804 260 E CB -0.204 29.597 29.700 0.167 0.000 0.740 260 E HN 0.240 nan 8.360 nan 0.000 0.454 261 E N 0.081 120.443 120.200 0.270 0.000 2.047 261 E HA -0.108 4.242 4.350 0.000 0.000 0.191 261 E C 2.365 179.098 176.600 0.223 0.000 0.987 261 E CA 0.900 57.476 56.400 0.293 0.000 0.799 261 E CB -0.350 29.475 29.700 0.209 0.000 0.752 261 E HN 0.375 nan 8.360 nan 0.000 0.449 262 L N 0.621 121.935 121.223 0.152 0.000 2.083 262 L HA -0.140 4.200 4.340 0.000 0.000 0.209 262 L C 2.816 179.740 176.870 0.090 0.000 1.083 262 L CA 1.205 56.100 54.840 0.092 0.000 0.752 262 L CB -0.418 41.656 42.059 0.026 0.000 0.899 262 L HN 0.073 nan 8.230 nan 0.000 0.433 263 R N -0.055 120.490 120.500 0.076 0.000 2.066 263 R HA -0.143 4.198 4.340 0.000 0.000 0.232 263 R C 2.189 178.529 176.300 0.067 0.000 1.131 263 R CA 1.993 58.114 56.100 0.034 0.000 0.955 263 R CB -0.416 29.876 30.300 -0.013 0.000 0.851 263 R HN 0.167 nan 8.270 nan 0.000 0.432 264 T N 0.728 115.338 114.554 0.093 0.000 2.720 264 T HA -0.167 4.183 4.350 0.000 0.000 0.268 264 T C 1.324 176.023 174.700 -0.000 0.000 1.037 264 T CA 1.580 63.654 62.100 -0.043 0.000 1.144 264 T CB -0.366 68.264 68.868 -0.397 0.000 0.864 264 T HN 0.282 nan 8.240 nan 0.000 0.444 265 F N 1.584 121.550 119.950 0.026 0.000 2.186 265 F HA 0.212 4.739 4.527 0.000 0.000 0.299 265 F C 1.606 177.415 175.800 0.015 0.000 1.090 265 F CA 1.020 59.061 58.000 0.069 0.000 1.307 265 F CB -0.642 38.406 39.000 0.081 0.000 1.019 265 F HN 0.391 nan 8.300 nan 0.000 0.489 266 G N -0.157 108.740 108.800 0.161 0.000 2.598 266 G HA2 0.175 4.135 3.960 0.000 0.000 0.244 266 G HA3 0.175 4.135 3.960 0.000 0.000 0.244 266 G C 0.678 175.654 174.900 0.126 0.000 1.302 266 G CA -0.034 45.098 45.100 0.055 0.000 0.903 266 G HN 1.547 nan 8.290 nan 0.000 0.575 267 G N -1.720 107.101 108.800 0.035 0.000 2.564 267 G HA2 -0.198 3.762 3.960 0.000 0.000 0.273 267 G HA3 -0.198 3.762 3.960 0.000 0.000 0.273 267 G C 0.972 175.888 174.900 0.027 0.000 1.242 267 G CA 1.574 46.710 45.100 0.061 0.000 0.951 267 G HN 2.309 nan 8.290 nan 0.000 0.564 268 H N 1.377 120.407 119.070 -0.067 0.000 2.421 268 H HA -0.076 4.480 4.556 0.000 0.000 0.298 268 H C 2.393 177.502 175.328 -0.365 0.000 1.087 268 H CA 2.466 58.410 56.048 -0.173 0.000 1.330 268 H CB -0.234 29.432 29.762 -0.161 0.000 1.388 268 H HN 0.531 nan 8.280 nan 0.000 0.526 269 D N 0.715 120.985 120.400 -0.216 0.000 2.104 269 D HA -0.128 4.512 4.640 0.000 0.000 0.194 269 D C 2.326 178.358 176.300 -0.447 0.000 0.994 269 D CA 1.583 55.310 54.000 -0.455 0.000 0.830 269 D CB -0.534 40.178 40.800 -0.146 0.000 0.959 269 D HN 0.475 nan 8.370 nan 0.000 0.452 270 A N 0.818 123.516 122.820 -0.202 0.000 1.978 270 A HA -0.204 4.116 4.320 0.000 0.000 0.220 270 A C 1.849 179.301 177.584 -0.220 0.000 1.170 270 A CA 1.319 53.262 52.037 -0.157 0.000 0.636 270 A CB -0.306 18.646 19.000 -0.081 0.000 0.810 270 A HN 0.009 nan 8.150 nan 0.000 0.448 271 K N -0.521 119.694 120.400 -0.308 0.000 2.442 271 K HA -0.025 4.295 4.320 0.000 0.000 0.198 271 K C 1.069 177.584 176.600 -0.142 0.000 1.042 271 K CA 0.430 56.567 56.287 -0.250 0.000 0.958 271 K CB -0.545 31.760 32.500 -0.324 0.000 0.766 271 K HN 0.530 nan 8.250 nan 0.000 0.474 272 F N 0.847 120.572 119.950 -0.375 0.000 2.451 272 F HA 0.018 4.545 4.527 0.000 0.000 0.299 272 F C 1.067 176.620 175.800 -0.412 0.000 1.101 272 F CA -0.185 57.502 58.000 -0.522 0.000 1.436 272 F CB -0.575 37.906 39.000 -0.865 0.000 1.074 272 F HN -0.140 nan 8.300 nan 0.000 0.553 273 I N 2.319 122.744 120.570 -0.242 0.000 2.294 273 I HA 0.033 4.203 4.170 0.000 0.000 0.295 273 I C 0.469 176.514 176.117 -0.119 0.000 1.098 273 I CA -0.652 60.428 61.300 -0.367 0.000 1.277 273 I CB -0.253 37.548 38.000 -0.333 0.000 1.434 273 I HN 0.009 nan 8.210 nan 0.000 0.498 274 D N 3.973 124.349 120.400 -0.041 0.000 2.362 274 D HA -0.100 4.540 4.640 0.000 0.000 0.238 274 D C 1.130 177.423 176.300 -0.012 0.000 1.212 274 D CA -0.088 53.913 54.000 0.002 0.000 0.902 274 D CB 1.060 41.887 40.800 0.045 0.000 1.180 274 D HN 0.379 nan 8.370 nan 0.000 0.445 275 S N -0.033 115.662 115.700 -0.008 0.000 2.383 275 S HA -0.177 4.293 4.470 0.000 0.000 0.229 275 S C 1.954 176.536 174.600 -0.031 0.000 1.030 275 S CA 0.631 58.823 58.200 -0.014 0.000 1.002 275 S CB -0.280 62.914 63.200 -0.010 0.000 0.829 275 S HN 0.445 nan 8.310 nan 0.000 0.467 276 L N 1.199 122.402 121.223 -0.034 0.000 2.056 276 L HA 0.061 4.401 4.340 0.000 0.000 0.207 276 L C 2.651 179.445 176.870 -0.127 0.000 1.078 276 L CA 1.698 56.503 54.840 -0.059 0.000 0.749 276 L CB -1.305 40.731 42.059 -0.038 0.000 0.901 276 L HN 0.308 nan 8.230 nan 0.000 0.433 277 Q N -0.930 118.783 119.800 -0.144 0.000 2.079 277 Q HA -0.155 4.185 4.340 0.000 0.000 0.200 277 Q C 2.250 177.953 176.000 -0.494 0.000 0.974 277 Q CA 1.116 56.699 55.803 -0.367 0.000 0.840 277 Q CB -0.027 28.637 28.738 -0.125 0.000 0.898 277 Q HN 0.273 nan 8.270 nan 0.000 0.430 278 E N 0.250 120.378 120.200 -0.121 0.000 2.058 278 E HA -0.177 4.173 4.350 0.000 0.000 0.194 278 E C 1.646 178.270 176.600 0.040 0.000 0.997 278 E CA 1.074 57.518 56.400 0.073 0.000 0.801 278 E CB -0.256 29.498 29.700 0.090 0.000 0.746 278 E HN 0.360 nan 8.360 nan 0.000 0.450 279 N N 0.912 119.590 118.700 -0.036 0.000 2.120 279 N HA -0.177 4.564 4.740 0.000 0.000 0.188 279 N C 1.785 177.257 175.510 -0.063 0.000 1.024 279 N CA 1.053 54.080 53.050 -0.038 0.000 0.852 279 N CB -0.376 38.081 38.487 -0.050 0.000 1.003 279 N HN 0.376 nan 8.380 nan 0.000 0.424 280 E N -0.085 120.016 120.200 -0.164 0.000 2.038 280 E HA -0.174 4.176 4.350 0.000 0.000 0.195 280 E C 1.429 177.987 176.600 -0.070 0.000 1.000 280 E CA 1.105 57.394 56.400 -0.185 0.000 0.803 280 E CB -0.104 29.389 29.700 -0.345 0.000 0.750 280 E HN 0.184 nan 8.360 nan 0.000 0.448 281 F N 0.884 120.893 119.950 0.098 0.000 2.126 281 F HA -0.100 4.428 4.527 0.000 0.000 0.299 281 F C 2.667 178.590 175.800 0.204 0.000 1.096 281 F CA 1.325 59.433 58.000 0.179 0.000 1.255 281 F CB -0.918 38.300 39.000 0.364 0.000 0.997 281 F HN 0.030 nan 8.300 nan 0.000 0.479 282 R N 0.248 120.889 120.500 0.236 0.000 2.073 282 R HA -0.140 4.200 4.340 0.000 0.000 0.234 282 R C 2.179 178.460 176.300 -0.032 0.000 1.134 282 R CA 1.072 57.100 56.100 -0.121 0.000 0.952 282 R CB -0.338 29.854 30.300 -0.181 0.000 0.850 282 R HN 0.179 nan 8.270 nan 0.000 0.433 283 L N -0.036 121.181 121.223 -0.009 0.000 2.046 283 L HA -0.215 4.125 4.340 0.000 0.000 0.208 283 L C 2.224 179.101 176.870 0.012 0.000 1.077 283 L CA 1.644 56.477 54.840 -0.012 0.000 0.747 283 L CB -1.292 40.762 42.059 -0.008 0.000 0.896 283 L HN 0.287 nan 8.230 nan 0.000 0.432 284 Y N -0.132 120.099 120.300 -0.116 0.000 2.097 284 Y HA -0.321 4.230 4.550 0.000 0.000 0.282 284 Y C 2.637 178.384 175.900 -0.256 0.000 1.152 284 Y CA 1.858 59.828 58.100 -0.216 0.000 1.136 284 Y CB -0.442 37.828 38.460 -0.317 0.000 0.975 284 Y HN 0.087 nan 8.280 nan 0.000 0.498 285 Y N -1.686 118.721 120.300 0.178 0.000 2.373 285 Y HA -0.185 4.365 4.550 0.000 0.000 0.293 285 Y C 2.286 178.064 175.900 -0.205 0.000 1.129 285 Y CA 1.122 59.286 58.100 0.106 0.000 1.226 285 Y CB -1.228 37.423 38.460 0.318 0.000 1.000 285 Y HN 0.337 nan 8.280 nan 0.000 0.549 286 Y N 1.149 121.137 120.300 -0.521 0.000 2.145 286 Y HA -0.275 4.276 4.550 0.000 0.000 0.286 286 Y C 2.329 177.923 175.900 -0.510 0.000 1.145 286 Y CA 1.850 59.250 58.100 -1.168 0.000 1.148 286 Y CB -0.805 37.002 38.460 -1.088 0.000 0.981 286 Y HN 0.165 nan 8.280 nan 0.000 0.507 287 N N -0.042 118.425 118.700 -0.389 0.000 2.149 287 N HA -0.179 4.561 4.740 0.000 0.000 0.188 287 N C 1.656 176.983 175.510 -0.304 0.000 1.019 287 N CA 1.475 54.299 53.050 -0.377 0.000 0.857 287 N CB -0.058 38.256 38.487 -0.289 0.000 0.997 287 N HN 0.125 nan 8.380 nan 0.000 0.426 288 K N -0.373 119.897 120.400 -0.217 0.000 2.097 288 K HA -0.046 4.274 4.320 0.000 0.000 0.205 288 K C 1.625 178.261 176.600 0.061 0.000 1.050 288 K CA 0.707 56.957 56.287 -0.063 0.000 0.938 288 K CB -0.514 32.048 32.500 0.104 0.000 0.718 288 K HN 0.248 nan 8.250 nan 0.000 0.442 289 F N 1.898 121.719 119.950 -0.215 0.000 2.146 289 F HA -0.057 4.470 4.527 0.000 0.000 0.298 289 F C 2.125 177.720 175.800 -0.342 0.000 1.096 289 F CA 0.926 58.762 58.000 -0.273 0.000 1.275 289 F CB -0.422 38.540 39.000 -0.063 0.000 1.008 289 F HN -0.022 nan 8.300 nan 0.000 0.480 290 K N -0.048 120.232 120.400 -0.200 0.000 2.152 290 K HA -0.190 4.130 4.320 0.000 0.000 0.206 290 K C 1.534 178.025 176.600 -0.182 0.000 1.048 290 K CA 1.640 57.778 56.287 -0.248 0.000 0.933 290 K CB -0.282 31.988 32.500 -0.382 0.000 0.721 290 K HN 0.174 nan 8.250 nan 0.000 0.447 291 D N 0.209 120.501 120.400 -0.179 0.000 2.149 291 D HA -0.096 4.544 4.640 0.000 0.000 0.201 291 D C 1.861 178.057 176.300 -0.173 0.000 0.972 291 D CA 0.637 54.554 54.000 -0.139 0.000 0.835 291 D CB -0.090 40.642 40.800 -0.114 0.000 0.966 291 D HN -0.094 nan 8.370 nan 0.000 0.476 292 V N 1.141 120.859 119.914 -0.327 0.000 2.427 292 V HA -0.210 3.910 4.120 0.000 0.000 0.248 292 V C 2.446 178.320 176.094 -0.365 0.000 1.051 292 V CA 1.691 63.623 62.300 -0.614 0.000 1.048 292 V CB -0.687 30.436 31.823 -1.166 0.000 0.666 292 V HN 0.186 nan 8.190 nan 0.000 0.456 293 A N -0.386 122.294 122.820 -0.233 0.000 1.902 293 A HA -0.213 4.107 4.320 0.000 0.000 0.217 293 A C 2.483 180.094 177.584 0.045 0.000 1.181 293 A CA 2.319 54.337 52.037 -0.032 0.000 0.623 293 A CB -0.673 18.324 19.000 -0.005 0.000 0.818 293 A HN 0.519 nan 8.150 nan 0.000 0.443 294 S N -0.522 115.170 115.700 -0.013 0.000 2.383 294 S HA -0.118 4.352 4.470 0.000 0.000 0.227 294 S C 2.031 176.656 174.600 0.041 0.000 1.026 294 S CA 1.709 59.915 58.200 0.010 0.000 0.981 294 S CB -0.527 62.663 63.200 -0.017 0.000 0.818 294 S HN 0.698 nan 8.310 nan 0.000 0.472 295 T N 2.918 117.498 114.554 0.043 0.000 2.746 295 T HA 0.045 4.395 4.350 0.000 0.000 0.267 295 T C 1.736 176.533 174.700 0.161 0.000 1.039 295 T CA 0.934 63.100 62.100 0.111 0.000 1.142 295 T CB -0.403 68.570 68.868 0.175 0.000 0.866 295 T HN 0.250 nan 8.240 nan 0.000 0.444 296 L N 1.055 122.401 121.223 0.205 0.000 2.093 296 L HA -0.087 4.253 4.340 0.000 0.000 0.208 296 L C 2.531 179.504 176.870 0.172 0.000 1.085 296 L CA 0.878 55.884 54.840 0.278 0.000 0.755 296 L CB -0.552 41.782 42.059 0.458 0.000 0.904 296 L HN 0.200 nan 8.230 nan 0.000 0.435 297 N N 0.478 119.248 118.700 0.118 0.000 2.244 297 N HA -0.145 4.595 4.740 0.000 0.000 0.183 297 N C 1.624 177.141 175.510 0.011 0.000 1.016 297 N CA 1.172 54.234 53.050 0.020 0.000 0.866 297 N CB -0.029 38.468 38.487 0.016 0.000 0.980 297 N HN 0.374 nan 8.380 nan 0.000 0.430 298 K N 0.305 120.727 120.400 0.037 0.000 2.400 298 K HA 0.216 4.536 4.320 0.000 0.000 0.194 298 K C 0.472 177.093 176.600 0.035 0.000 1.033 298 K CA -0.065 56.239 56.287 0.029 0.000 1.021 298 K CB 0.340 32.861 32.500 0.035 0.000 0.808 298 K HN 0.036 nan 8.250 nan 0.000 0.505 299 A N 1.897 124.748 122.820 0.053 0.000 2.492 299 A HA 0.047 4.367 4.320 0.000 0.000 0.254 299 A C 0.581 178.186 177.584 0.035 0.000 1.091 299 A CA 0.191 52.261 52.037 0.055 0.000 0.768 299 A CB 0.283 19.333 19.000 0.083 0.000 1.028 299 A HN 0.047 nan 8.150 nan 0.000 0.498 300 K N 0.839 121.258 120.400 0.032 0.000 2.450 300 K HA 0.148 4.468 4.320 0.000 0.000 0.206 300 K C 0.257 176.874 176.600 0.028 0.000 1.148 300 K CA 0.923 57.224 56.287 0.022 0.000 1.014 300 K CB 0.477 32.987 32.500 0.017 0.000 0.966 300 K HN 0.853 nan 8.250 nan 0.000 0.566 301 S N -0.207 115.517 115.700 0.040 0.000 2.579 301 S HA 0.674 5.144 4.470 0.000 0.000 0.272 301 S C -1.000 173.640 174.600 0.067 0.000 1.141 301 S CA -0.870 57.358 58.200 0.046 0.000 0.843 301 S CB 2.023 65.249 63.200 0.043 0.000 1.122 301 S HN 0.103 nan 8.310 nan 0.000 0.468 302 I N 1.908 122.526 120.570 0.079 0.000 2.582 302 I HA 0.566 4.737 4.170 0.000 0.000 0.292 302 I C -1.601 174.608 176.117 0.154 0.000 1.066 302 I CA -1.319 60.059 61.300 0.130 0.000 1.053 302 I CB 1.335 39.385 38.000 0.084 0.000 1.241 302 I HN 0.681 nan 8.210 nan 0.000 0.421 303 I N 5.662 126.359 120.570 0.211 0.000 2.707 303 I HA 0.482 4.652 4.170 0.000 0.000 0.309 303 I C 1.035 177.274 176.117 0.203 0.000 1.001 303 I CA -0.567 60.825 61.300 0.155 0.000 1.129 303 I CB 0.962 39.014 38.000 0.085 0.000 1.308 303 I HN 0.869 nan 8.210 nan 0.000 0.466 304 G N 3.112 111.985 108.800 0.123 0.000 2.182 304 G HA2 -0.221 3.739 3.960 0.000 0.000 0.248 304 G HA3 -0.221 3.739 3.960 0.000 0.000 0.248 304 G C 0.373 175.380 174.900 0.179 0.000 1.042 304 G CA 0.165 45.334 45.100 0.116 0.000 0.775 304 G HN 0.680 nan 8.290 nan 0.000 0.501 305 T N -0.114 114.522 114.554 0.137 0.000 2.923 305 T HA 0.375 4.725 4.350 0.000 0.000 0.309 305 T C 1.476 176.228 174.700 0.087 0.000 1.059 305 T CA 1.648 63.813 62.100 0.109 0.000 1.133 305 T CB 0.533 69.442 68.868 0.069 0.000 1.053 305 T HN 0.847 nan 8.240 nan 0.000 0.530 306 T N 0.135 114.726 114.554 0.063 0.000 3.982 306 T HA 0.240 4.590 4.350 0.000 0.000 0.293 306 T C 0.437 175.130 174.700 -0.012 0.000 0.781 306 T CA -0.022 62.096 62.100 0.029 0.000 1.224 306 T CB -0.474 68.421 68.868 0.046 0.000 0.887 306 T HN 0.812 nan 8.240 nan 0.000 0.429 307 A N 2.568 125.378 122.820 -0.017 0.000 2.304 307 A HA 0.738 5.058 4.320 0.000 0.000 0.271 307 A C 0.699 178.268 177.584 -0.025 0.000 1.091 307 A CA 0.121 52.116 52.037 -0.070 0.000 0.812 307 A CB 0.215 19.184 19.000 -0.051 0.000 1.056 307 A HN 0.793 nan 8.150 nan 0.000 0.489 308 S N 0.738 116.434 115.700 -0.007 0.000 2.617 308 S HA 0.289 4.759 4.470 0.000 0.000 0.269 308 S C 0.982 175.606 174.600 0.040 0.000 1.292 308 S CA -0.143 58.072 58.200 0.025 0.000 1.010 308 S CB 0.690 63.912 63.200 0.036 0.000 0.944 308 S HN 1.077 nan 8.310 nan 0.000 0.536 309 L N 1.341 122.580 121.223 0.026 0.000 1.994 309 L HA -0.084 4.256 4.340 0.000 0.000 0.208 309 L C 2.819 179.709 176.870 0.033 0.000 1.071 309 L CA 2.221 57.072 54.840 0.018 0.000 0.745 309 L CB -1.232 40.843 42.059 0.026 0.000 0.892 309 L HN 1.014 nan 8.230 nan 0.000 0.431 310 Q N -1.991 117.840 119.800 0.050 0.000 2.135 310 Q HA -0.299 4.041 4.340 0.000 0.000 0.204 310 Q C 2.274 178.310 176.000 0.061 0.000 0.981 310 Q CA 2.103 57.943 55.803 0.062 0.000 0.856 310 Q CB -0.432 28.340 28.738 0.057 0.000 0.902 310 Q HN 0.669 nan 8.270 nan 0.000 0.425 311 Y N 0.169 120.442 120.300 -0.046 0.000 2.145 311 Y HA -0.248 4.302 4.550 0.000 0.000 0.286 311 Y C 1.996 177.806 175.900 -0.149 0.000 1.145 311 Y CA 1.763 59.813 58.100 -0.085 0.000 1.148 311 Y CB -0.095 38.302 38.460 -0.104 0.000 0.981 311 Y HN 0.152 nan 8.280 nan 0.000 0.507 312 M N 0.429 119.884 119.600 -0.241 0.000 2.175 312 M HA -0.182 4.298 4.480 0.000 0.000 0.264 312 M C 1.994 178.133 176.300 -0.267 0.000 1.063 312 M CA 1.586 56.619 55.300 -0.445 0.000 1.119 312 M CB -0.972 31.358 32.600 -0.449 0.000 1.377 312 M HN 0.264 nan 8.290 nan 0.000 0.415 313 K N -0.080 120.316 120.400 -0.006 0.000 2.063 313 K HA -0.187 4.133 4.320 0.000 0.000 0.208 313 K C 1.800 178.475 176.600 0.125 0.000 1.048 313 K CA 1.549 57.987 56.287 0.253 0.000 0.928 313 K CB -0.287 32.436 32.500 0.372 0.000 0.713 313 K HN 0.270 nan 8.250 nan 0.000 0.442 314 N N 0.357 119.034 118.700 -0.038 0.000 2.244 314 N HA -0.119 4.621 4.740 0.000 0.000 0.183 314 N C 1.533 176.854 175.510 -0.314 0.000 1.016 314 N CA 0.577 53.552 53.050 -0.126 0.000 0.866 314 N CB 0.146 38.551 38.487 -0.137 0.000 0.980 314 N HN -0.104 nan 8.380 nan 0.000 0.430 315 V N -0.100 119.477 119.914 -0.561 0.000 2.407 315 V HA -0.191 3.929 4.120 0.000 0.000 0.248 315 V C 1.338 177.079 176.094 -0.588 0.000 1.055 315 V CA 1.420 63.305 62.300 -0.692 0.000 1.049 315 V CB -0.620 30.593 31.823 -1.015 0.000 0.662 315 V HN 0.279 nan 8.190 nan 0.000 0.455 316 F N 0.207 120.066 119.950 -0.151 0.000 2.512 316 F HA 0.072 4.600 4.527 0.000 0.000 0.296 316 F C 2.228 177.959 175.800 -0.114 0.000 1.110 316 F CA 0.993 58.964 58.000 -0.048 0.000 1.446 316 F CB -0.475 38.645 39.000 0.201 0.000 1.092 316 F HN 0.079 nan 8.300 nan 0.000 0.554 317 K N 1.003 121.300 120.400 -0.170 0.000 2.057 317 K HA -0.167 4.153 4.320 0.000 0.000 0.206 317 K C 1.708 178.227 176.600 -0.134 0.000 1.050 317 K CA 1.662 57.732 56.287 -0.362 0.000 0.935 317 K CB -0.112 32.045 32.500 -0.571 0.000 0.715 317 K HN 0.266 nan 8.250 nan 0.000 0.439 318 E N 0.719 120.843 120.200 -0.126 0.000 2.047 318 E HA -0.196 4.154 4.350 0.000 0.000 0.191 318 E C 2.089 178.664 176.600 -0.042 0.000 0.987 318 E CA 1.127 57.483 56.400 -0.073 0.000 0.799 318 E CB -0.009 29.630 29.700 -0.101 0.000 0.752 318 E HN 0.303 nan 8.360 nan 0.000 0.449 319 K N 0.507 120.836 120.400 -0.119 0.000 2.009 319 K HA -0.181 4.139 4.320 0.000 0.000 0.210 319 K C 1.501 178.023 176.600 -0.130 0.000 1.049 319 K CA 1.467 57.639 56.287 -0.192 0.000 0.929 319 K CB -0.120 32.094 32.500 -0.478 0.000 0.714 319 K HN 0.111 nan 8.250 nan 0.000 0.440 320 Y N 0.608 120.966 120.300 0.096 0.000 2.490 320 Y HA 0.254 4.804 4.550 0.000 0.000 0.281 320 Y C 0.097 176.116 175.900 0.199 0.000 1.174 320 Y CA 0.125 58.297 58.100 0.119 0.000 1.295 320 Y CB 0.008 38.385 38.460 -0.139 0.000 1.062 320 Y HN 0.036 nan 8.280 nan 0.000 0.522 321 L N 0.191 121.538 121.223 0.207 0.000 3.601 321 L HA -0.282 4.058 4.340 0.000 0.000 0.469 321 L C -0.640 176.329 176.870 0.166 0.000 1.294 321 L CA 0.019 54.958 54.840 0.165 0.000 0.829 321 L CB -1.936 40.239 42.059 0.193 0.000 1.628 321 L HN 0.161 nan 8.230 nan 0.000 0.868 322 L N -0.770 120.502 121.223 0.082 0.000 2.439 322 L HA 0.397 4.737 4.340 0.000 0.000 0.261 322 L C 1.025 177.932 176.870 0.062 0.000 1.153 322 L CA 0.000 54.869 54.840 0.048 0.000 0.808 322 L CB 1.347 43.324 42.059 -0.137 0.000 1.126 322 L HN 0.129 nan 8.230 nan 0.000 0.460 323 S N 0.551 116.330 115.700 0.131 0.000 2.541 323 S HA 0.308 4.779 4.470 0.000 0.000 0.283 323 S C -0.511 174.248 174.600 0.264 0.000 1.196 323 S CA -0.568 57.728 58.200 0.161 0.000 1.062 323 S CB 1.368 64.652 63.200 0.140 0.000 1.009 323 S HN 0.549 nan 8.310 nan 0.000 0.502 324 E N 2.228 122.582 120.200 0.256 0.000 2.218 324 E HA 0.311 4.662 4.350 0.000 0.000 0.263 324 E C -1.191 175.494 176.600 0.140 0.000 0.879 324 E CA -0.800 55.773 56.400 0.288 0.000 0.762 324 E CB 0.841 30.776 29.700 0.392 0.000 1.166 324 E HN 0.672 nan 8.360 nan 0.000 0.415 325 D N 1.896 122.349 120.400 0.088 0.000 2.447 325 D HA 0.017 4.657 4.640 0.000 0.000 0.265 325 D C 1.287 177.605 176.300 0.030 0.000 1.250 325 D CA 0.089 54.120 54.000 0.052 0.000 1.046 325 D CB 0.443 41.265 40.800 0.037 0.000 1.095 325 D HN 0.429 nan 8.370 nan 0.000 0.555 326 T N -3.206 111.361 114.554 0.022 0.000 2.881 326 T HA -0.139 4.211 4.350 0.000 0.000 0.270 326 T C 1.707 176.404 174.700 -0.005 0.000 1.068 326 T CA 1.167 63.274 62.100 0.012 0.000 1.131 326 T CB -0.669 68.206 68.868 0.013 0.000 0.871 326 T HN 0.263 nan 8.240 nan 0.000 0.479 327 S N 0.648 116.339 115.700 -0.014 0.000 2.489 327 S HA 0.353 4.823 4.470 0.000 0.000 0.228 327 S C 1.799 176.360 174.600 -0.064 0.000 0.995 327 S CA 0.612 58.793 58.200 -0.032 0.000 0.934 327 S CB -0.442 62.740 63.200 -0.030 0.000 0.771 327 S HN 1.042 nan 8.310 nan 0.000 0.522 328 G N 1.486 110.239 108.800 -0.079 0.000 2.144 328 G HA2 -0.239 3.722 3.960 0.000 0.000 0.218 328 G HA3 -0.239 3.722 3.960 0.000 0.000 0.218 328 G C -0.052 174.650 174.900 -0.329 0.000 0.988 328 G CA -0.022 44.979 45.100 -0.166 0.000 0.659 328 G HN 0.470 nan 8.290 nan 0.000 0.522 329 K N 0.298 120.578 120.400 -0.201 0.000 2.234 329 K HA 0.614 4.934 4.320 0.000 0.000 0.282 329 K C -0.194 176.358 176.600 -0.080 0.000 1.039 329 K CA -0.768 55.399 56.287 -0.200 0.000 0.928 329 K CB 0.227 32.682 32.500 -0.074 0.000 1.039 329 K HN -0.070 nan 8.250 nan 0.000 0.470 330 F N 1.598 121.567 119.950 0.031 0.000 2.375 330 F HA 0.269 4.796 4.527 0.000 0.000 0.333 330 F C 0.909 176.724 175.800 0.026 0.000 1.104 330 F CA -0.438 57.585 58.000 0.038 0.000 1.149 330 F CB 1.491 40.519 39.000 0.048 0.000 1.190 330 F HN 0.560 nan 8.300 nan 0.000 0.533 331 S N 0.523 116.374 115.700 0.251 0.000 2.607 331 S HA 0.795 5.265 4.470 0.000 0.000 0.273 331 S C -1.580 173.093 174.600 0.122 0.000 1.148 331 S CA -0.911 57.369 58.200 0.134 0.000 0.833 331 S CB 1.522 64.783 63.200 0.103 0.000 1.130 331 S HN 0.291 nan 8.310 nan 0.000 0.470 332 V N 2.473 122.435 119.914 0.080 0.000 2.370 332 V HA 0.408 4.528 4.120 0.000 0.000 0.279 332 V C -0.198 176.011 176.094 0.190 0.000 1.029 332 V CA -0.549 61.830 62.300 0.131 0.000 0.870 332 V CB 1.257 33.097 31.823 0.030 0.000 0.984 332 V HN 0.960 nan 8.190 nan 0.000 0.451 333 D N 4.805 125.343 120.400 0.231 0.000 2.295 333 D HA 0.127 4.767 4.640 0.000 0.000 0.248 333 D C 0.947 177.414 176.300 0.278 0.000 1.154 333 D CA -0.443 53.685 54.000 0.214 0.000 0.857 333 D CB 1.342 42.245 40.800 0.171 0.000 1.117 333 D HN 0.302 nan 8.370 nan 0.000 0.468 334 K N 3.179 123.714 120.400 0.226 0.000 2.020 334 K HA -0.167 4.153 4.320 0.000 0.000 0.212 334 K C 1.957 178.644 176.600 0.144 0.000 1.050 334 K CA 1.343 57.714 56.287 0.140 0.000 0.929 334 K CB -0.407 32.089 32.500 -0.008 0.000 0.714 334 K HN 0.556 nan 8.250 nan 0.000 0.443 335 L N -0.560 120.727 121.223 0.107 0.000 2.217 335 L HA 0.014 4.354 4.340 0.000 0.000 0.211 335 L C 1.828 178.759 176.870 0.101 0.000 1.107 335 L CA 1.437 56.326 54.840 0.082 0.000 0.783 335 L CB -0.623 41.467 42.059 0.051 0.000 0.919 335 L HN -0.084 nan 8.230 nan 0.000 0.442 336 K N -0.412 120.076 120.400 0.146 0.000 2.103 336 K HA -0.072 4.248 4.320 0.000 0.000 0.204 336 K C 2.072 178.777 176.600 0.176 0.000 1.052 336 K CA 1.514 57.889 56.287 0.146 0.000 0.945 336 K CB -0.467 32.135 32.500 0.171 0.000 0.722 336 K HN 0.287 nan 8.250 nan 0.000 0.443 337 F N 3.010 123.044 119.950 0.140 0.000 2.102 337 F HA -0.211 4.316 4.527 0.000 0.000 0.298 337 F C 1.567 177.416 175.800 0.081 0.000 1.105 337 F CA 1.625 59.715 58.000 0.149 0.000 1.239 337 F CB -0.163 38.946 39.000 0.182 0.000 0.991 337 F HN -0.029 nan 8.300 nan 0.000 0.474 338 D N 0.494 120.925 120.400 0.053 0.000 2.123 338 D HA -0.224 4.416 4.640 0.000 0.000 0.196 338 D C 2.201 178.446 176.300 -0.091 0.000 0.992 338 D CA 1.594 55.572 54.000 -0.038 0.000 0.833 338 D CB -0.380 40.440 40.800 0.032 0.000 0.954 338 D HN 0.359 nan 8.370 nan 0.000 0.455 339 K N 0.000 120.365 120.400 -0.059 0.000 2.025 339 K HA -0.131 4.189 4.320 0.000 0.000 0.207 339 K C 2.076 178.596 176.600 -0.134 0.000 1.049 339 K CA 0.630 56.871 56.287 -0.077 0.000 0.933 339 K CB -0.229 32.249 32.500 -0.036 0.000 0.714 339 K HN 0.003 nan 8.250 nan 0.000 0.438 340 L N 0.690 121.835 121.223 -0.129 0.000 1.989 340 L HA -0.197 4.143 4.340 0.000 0.000 0.211 340 L C 2.163 178.878 176.870 -0.259 0.000 1.071 340 L CA 1.845 56.591 54.840 -0.156 0.000 0.749 340 L CB -1.006 41.037 42.059 -0.027 0.000 0.890 340 L HN 0.297 nan 8.230 nan 0.000 0.431 341 Y N 0.515 120.503 120.300 -0.520 0.000 2.165 341 Y HA -0.319 4.231 4.550 0.000 0.000 0.286 341 Y C 2.758 178.462 175.900 -0.327 0.000 1.155 341 Y CA 2.548 60.341 58.100 -0.513 0.000 1.164 341 Y CB -0.198 37.788 38.460 -0.791 0.000 0.978 341 Y HN 0.331 nan 8.280 nan 0.000 0.513 342 K N -0.163 120.134 120.400 -0.173 0.000 2.057 342 K HA -0.242 4.078 4.320 0.000 0.000 0.206 342 K C 2.298 178.706 176.600 -0.320 0.000 1.050 342 K CA 1.672 57.845 56.287 -0.189 0.000 0.935 342 K CB -0.322 32.114 32.500 -0.107 0.000 0.715 342 K HN 0.426 nan 8.250 nan 0.000 0.439 343 M N 0.766 120.139 119.600 -0.378 0.000 2.080 343 M HA -0.157 4.323 4.480 0.000 0.000 0.260 343 M C 1.782 177.545 176.300 -0.894 0.000 1.068 343 M CA 1.599 56.542 55.300 -0.596 0.000 1.109 343 M CB -0.002 32.286 32.600 -0.519 0.000 1.342 343 M HN 0.197 nan 8.290 nan 0.000 0.405 344 L N -0.990 119.857 121.223 -0.627 0.000 2.217 344 L HA -0.114 4.227 4.340 0.000 0.000 0.211 344 L C 2.342 179.104 176.870 -0.180 0.000 1.107 344 L CA 1.572 56.182 54.840 -0.384 0.000 0.783 344 L CB -0.721 41.163 42.059 -0.291 0.000 0.919 344 L HN 0.512 nan 8.230 nan 0.000 0.442 345 T N -5.548 108.794 114.554 -0.353 0.000 2.990 345 T HA 0.109 4.459 4.350 0.000 0.000 0.249 345 T C 1.461 176.051 174.700 -0.184 0.000 1.039 345 T CA 0.026 61.952 62.100 -0.289 0.000 1.036 345 T CB 0.367 68.895 68.868 -0.567 0.000 0.994 345 T HN 0.235 nan 8.240 nan 0.000 0.489 346 E N 0.010 120.080 120.200 -0.216 0.000 2.421 346 E HA 0.398 4.748 4.350 0.000 0.000 0.209 346 E C 1.644 178.146 176.600 -0.164 0.000 0.871 346 E CA -0.019 56.287 56.400 -0.155 0.000 1.064 346 E CB 0.531 30.151 29.700 -0.133 0.000 1.075 346 E HN 0.402 nan 8.360 nan 0.000 0.513 347 I N 0.453 120.868 120.570 -0.259 0.000 2.494 347 I HA -0.064 4.106 4.170 0.000 0.000 0.250 347 I C 0.114 176.139 176.117 -0.154 0.000 1.112 347 I CA 0.451 61.599 61.300 -0.253 0.000 1.438 347 I CB 0.280 38.056 38.000 -0.374 0.000 1.111 347 I HN 0.005 nan 8.210 nan 0.000 0.431 348 Y N 2.911 123.106 120.300 -0.175 0.000 2.600 348 Y HA 0.300 4.850 4.550 0.000 0.000 0.351 348 Y C 0.681 176.523 175.900 -0.095 0.000 1.042 348 Y CA -1.271 56.740 58.100 -0.149 0.000 1.333 348 Y CB -0.566 37.829 38.460 -0.108 0.000 1.172 348 Y HN 0.039 nan 8.280 nan 0.000 0.517 349 T N -2.101 112.486 114.554 0.056 0.000 2.883 349 T HA 0.294 4.644 4.350 0.000 0.000 0.301 349 T C 0.796 175.518 174.700 0.037 0.000 1.158 349 T CA -0.956 61.143 62.100 -0.001 0.000 1.007 349 T CB 2.170 71.003 68.868 -0.059 0.000 1.186 349 T HN 0.500 nan 8.240 nan 0.000 0.499 350 E N 0.352 120.501 120.200 -0.086 0.000 2.085 350 E HA -0.235 4.115 4.350 0.000 0.000 0.194 350 E C 1.287 177.765 176.600 -0.203 0.000 0.994 350 E CA 1.810 58.137 56.400 -0.121 0.000 0.801 350 E CB -0.138 29.393 29.700 -0.282 0.000 0.743 350 E HN 0.789 nan 8.360 nan 0.000 0.453 351 D N 0.092 120.265 120.400 -0.378 0.000 2.123 351 D HA -0.161 4.479 4.640 0.000 0.000 0.196 351 D C 1.698 177.929 176.300 -0.116 0.000 0.992 351 D CA 1.243 55.072 54.000 -0.285 0.000 0.833 351 D CB -0.105 40.556 40.800 -0.231 0.000 0.954 351 D HN 0.124 nan 8.370 nan 0.000 0.455 352 N N -0.731 117.905 118.700 -0.106 0.000 2.309 352 N HA -0.114 4.626 4.740 0.000 0.000 0.182 352 N C 1.459 176.891 175.510 -0.129 0.000 1.018 352 N CA 0.478 53.468 53.050 -0.101 0.000 0.876 352 N CB -0.275 38.111 38.487 -0.169 0.000 0.972 352 N HN 0.275 nan 8.380 nan 0.000 0.434 353 F N 0.657 120.526 119.950 -0.135 0.000 2.206 353 F HA -0.020 4.507 4.527 0.000 0.000 0.298 353 F C 2.305 178.069 175.800 -0.060 0.000 1.090 353 F CA 0.397 58.253 58.000 -0.239 0.000 1.323 353 F CB -0.465 38.394 39.000 -0.235 0.000 1.028 353 F HN -0.199 nan 8.300 nan 0.000 0.492 354 V N 0.282 120.306 119.914 0.183 0.000 2.407 354 V HA -0.301 3.819 4.120 0.000 0.000 0.248 354 V C 2.038 178.218 176.094 0.143 0.000 1.055 354 V CA 1.879 64.281 62.300 0.171 0.000 1.049 354 V CB -0.608 31.227 31.823 0.020 0.000 0.662 354 V HN 0.335 nan 8.190 nan 0.000 0.455 355 N N -0.527 118.218 118.700 0.076 0.000 2.216 355 N HA -0.052 4.688 4.740 0.000 0.000 0.183 355 N C 1.660 177.182 175.510 0.020 0.000 1.017 355 N CA 1.220 54.289 53.050 0.032 0.000 0.861 355 N CB -0.364 38.109 38.487 -0.022 0.000 0.986 355 N HN 0.425 nan 8.380 nan 0.000 0.428 356 F N 0.237 120.092 119.950 -0.157 0.000 2.128 356 F HA -0.012 4.515 4.527 0.000 0.000 0.295 356 F C 1.752 177.522 175.800 -0.049 0.000 1.100 356 F CA 0.850 58.730 58.000 -0.200 0.000 1.260 356 F CB -0.363 38.377 39.000 -0.433 0.000 1.009 356 F HN -0.074 nan 8.300 nan 0.000 0.476 357 F N 0.115 120.210 119.950 0.242 0.000 2.407 357 F HA -0.029 4.498 4.527 0.000 0.000 0.299 357 F C 1.088 176.967 175.800 0.132 0.000 1.097 357 F CA 0.496 58.597 58.000 0.168 0.000 1.422 357 F CB -0.691 38.409 39.000 0.166 0.000 1.067 357 F HN -0.210 nan 8.300 nan 0.000 0.539 358 K N 0.379 120.958 120.400 0.298 0.000 3.162 358 K HA -0.131 4.189 4.320 0.000 0.000 0.268 358 K C -0.653 176.169 176.600 0.371 0.000 1.062 358 K CA 0.724 57.166 56.287 0.257 0.000 0.769 358 K CB -2.298 30.318 32.500 0.193 0.000 1.274 358 K HN 0.251 nan 8.250 nan 0.000 0.478 359 V N -2.633 117.451 119.914 0.283 0.000 2.864 359 V HA 0.611 4.731 4.120 0.000 0.000 0.314 359 V C 0.889 176.930 176.094 -0.088 0.000 1.073 359 V CA -1.319 61.107 62.300 0.210 0.000 0.956 359 V CB 2.843 34.796 31.823 0.216 0.000 1.023 359 V HN 0.246 nan 8.190 nan 0.000 0.435 360 I N 2.577 122.918 120.570 -0.382 0.000 2.638 360 I HA 0.481 4.651 4.170 0.000 0.000 0.286 360 I C -0.040 176.048 176.117 -0.048 0.000 1.088 360 I CA 0.443 61.474 61.300 -0.448 0.000 1.397 360 I CB 1.034 38.563 38.000 -0.785 0.000 1.414 360 I HN 1.083 nan 8.210 nan 0.000 0.566 361 N N 3.863 122.448 118.700 -0.192 0.000 2.961 361 N HA 0.515 5.255 4.740 0.000 0.000 0.245 361 N C -1.192 173.864 175.510 -0.755 0.000 1.404 361 N CA -0.382 52.327 53.050 -0.568 0.000 0.880 361 N CB 1.495 39.837 38.487 -0.241 0.000 1.461 361 N HN 0.695 nan 8.380 nan 0.000 0.510 362 A N 1.214 123.426 122.820 -1.013 0.000 2.531 362 A HA 0.158 4.478 4.320 0.000 0.000 0.236 362 A C 0.670 178.185 177.584 -0.116 0.000 1.062 362 A CA 0.275 52.009 52.037 -0.506 0.000 0.760 362 A CB 0.217 18.990 19.000 -0.379 0.000 0.995 362 A HN 0.641 nan 8.150 nan 0.000 0.501 363 K N 0.116 120.465 120.400 -0.085 0.000 2.418 363 K HA 0.071 4.392 4.320 0.000 0.000 0.195 363 K C 0.559 177.141 176.600 -0.031 0.000 1.035 363 K CA 1.139 57.427 56.287 0.003 0.000 1.003 363 K CB -0.109 32.352 32.500 -0.065 0.000 0.793 363 K HN 0.825 nan 8.250 nan 0.000 0.494 364 T N -1.426 112.925 114.554 -0.338 0.000 2.722 364 T HA 0.167 4.517 4.350 0.000 0.000 0.314 364 T C 0.132 174.291 174.700 -0.901 0.000 1.675 364 T CA -0.682 60.890 62.100 -0.880 0.000 1.003 364 T CB 0.036 68.513 68.868 -0.651 0.000 1.602 364 T HN -0.015 nan 8.240 nan 0.000 0.496 365 F N 1.975 121.367 119.950 -0.930 0.000 2.161 365 F HA 0.137 4.664 4.527 0.000 0.000 0.300 365 F C 1.850 177.044 175.800 -1.009 0.000 1.089 365 F CA 0.820 58.313 58.000 -0.846 0.000 1.282 365 F CB -0.614 37.987 39.000 -0.666 0.000 1.010 365 F HN 0.382 nan 8.300 nan 0.000 0.485 366 L N 1.674 121.713 121.223 -1.973 0.000 2.357 366 L HA -0.222 4.118 4.340 0.000 0.000 0.220 366 L C 0.750 177.397 176.870 -0.372 0.000 1.123 366 L CA 1.660 55.850 54.840 -1.084 0.000 0.782 366 L CB -1.827 39.714 42.059 -0.864 0.000 0.910 366 L HN 0.530 nan 8.230 nan 0.000 0.442 367 N N -0.475 117.953 118.700 -0.453 0.000 3.209 367 N HA 0.042 4.782 4.740 0.000 0.000 0.309 367 N C -0.435 175.025 175.510 -0.082 0.000 1.384 367 N CA -0.449 52.513 53.050 -0.147 0.000 1.173 367 N CB 0.015 38.410 38.487 -0.153 0.000 1.460 367 N HN -0.058 nan 8.380 nan 0.000 0.534 368 F N 1.282 121.207 119.950 -0.042 0.000 2.629 368 F HA -0.064 4.463 4.527 0.000 0.000 0.377 368 F C 0.942 176.779 175.800 0.061 0.000 1.101 368 F CA -0.386 57.618 58.000 0.007 0.000 1.301 368 F CB 0.115 39.126 39.000 0.019 0.000 1.062 368 F HN 0.347 nan 8.300 nan 0.000 0.583 369 D N 2.635 123.170 120.400 0.224 0.000 2.425 369 D HA 0.077 4.717 4.640 0.000 0.000 0.247 369 D C 0.521 176.952 176.300 0.220 0.000 1.147 369 D CA -0.443 53.708 54.000 0.251 0.000 0.879 369 D CB 0.733 41.679 40.800 0.244 0.000 1.179 369 D HN 0.268 nan 8.370 nan 0.000 0.456 370 K N 1.514 122.035 120.400 0.202 0.000 2.044 370 K HA 0.175 4.495 4.320 0.000 0.000 0.204 370 K C 0.753 177.389 176.600 0.061 0.000 1.049 370 K CA 0.745 57.104 56.287 0.120 0.000 0.945 370 K CB -0.289 32.271 32.500 0.099 0.000 0.724 370 K HN 0.581 nan 8.250 nan 0.000 0.440 371 A N 0.510 123.359 122.820 0.048 0.000 2.483 371 A HA 0.645 4.965 4.320 0.000 0.000 0.286 371 A C -1.121 176.362 177.584 -0.169 0.000 1.207 371 A CA -0.677 51.269 52.037 -0.152 0.000 0.764 371 A CB 1.732 20.472 19.000 -0.434 0.000 1.341 371 A HN -0.106 nan 8.150 nan 0.000 0.428 372 V N 0.492 120.155 119.914 -0.418 0.000 2.444 372 V HA 0.568 4.688 4.120 0.000 0.000 0.294 372 V C -1.249 174.492 176.094 -0.588 0.000 1.022 372 V CA -0.165 61.897 62.300 -0.397 0.000 0.850 372 V CB 0.666 32.263 31.823 -0.377 0.000 0.992 372 V HN 0.646 nan 8.190 nan 0.000 0.426 373 F N 2.896 122.765 119.950 -0.134 0.000 2.507 373 F HA 0.791 5.319 4.527 0.000 0.000 0.327 373 F C 0.253 176.053 175.800 -0.001 0.000 1.068 373 F CA -0.874 57.102 58.000 -0.039 0.000 0.965 373 F CB 1.747 40.784 39.000 0.062 0.000 1.192 373 F HN 0.426 nan 8.300 nan 0.000 0.476 374 R N 3.465 124.067 120.500 0.169 0.000 2.346 374 R HA 0.770 5.110 4.340 0.000 0.000 0.311 374 R C -1.226 175.047 176.300 -0.045 0.000 0.983 374 R CA -0.404 55.662 56.100 -0.058 0.000 0.880 374 R CB 0.417 30.665 30.300 -0.086 0.000 1.100 374 R HN 0.744 nan 8.270 nan 0.000 0.453 375 I N -0.483 119.985 120.570 -0.170 0.000 3.354 375 I HA 0.675 4.845 4.170 0.000 0.000 0.316 375 I C -1.296 174.718 176.117 -0.172 0.000 1.182 375 I CA -1.283 59.944 61.300 -0.121 0.000 0.942 375 I CB 2.654 40.675 38.000 0.035 0.000 1.299 375 I HN 0.562 nan 8.210 nan 0.000 0.473 376 N N 1.654 120.278 118.700 -0.127 0.000 2.747 376 N HA 0.353 5.093 4.740 0.000 0.000 0.262 376 N C -0.240 175.191 175.510 -0.132 0.000 1.261 376 N CA -0.611 52.359 53.050 -0.134 0.000 0.809 376 N CB 1.371 39.796 38.487 -0.103 0.000 1.450 376 N HN 0.851 nan 8.380 nan 0.000 0.560 377 I N 0.076 120.502 120.570 -0.240 0.000 3.428 377 I HA 0.083 4.253 4.170 0.000 0.000 0.286 377 I C 0.784 176.781 176.117 -0.199 0.000 1.287 377 I CA 0.091 61.166 61.300 -0.376 0.000 1.396 377 I CB 0.130 37.567 38.000 -0.939 0.000 1.062 377 I HN 0.064 nan 8.210 nan 0.000 0.471 378 V N 1.930 121.762 119.914 -0.136 0.000 2.287 378 V HA -0.085 4.035 4.120 0.000 0.000 0.248 378 V C -1.158 174.920 176.094 -0.027 0.000 1.053 378 V CA 1.435 63.693 62.300 -0.071 0.000 1.027 378 V CB -1.922 29.868 31.823 -0.054 0.000 0.646 378 V HN 0.409 nan 8.190 nan 0.000 0.447 379 P HA 0.091 nan 4.420 nan 0.000 0.267 379 P C -0.055 177.257 177.300 0.020 0.000 1.209 379 P CA 0.257 63.356 63.100 -0.001 0.000 0.763 379 P CB 0.310 32.007 31.700 -0.006 0.000 0.816 380 D N 1.973 122.386 120.400 0.022 0.000 2.309 380 D HA -0.120 4.520 4.640 0.000 0.000 0.212 380 D C 1.084 177.400 176.300 0.026 0.000 0.968 380 D CA 1.171 55.189 54.000 0.029 0.000 0.882 380 D CB -0.044 40.769 40.800 0.020 0.000 0.918 380 D HN 0.429 nan 8.370 nan 0.000 0.503 381 E N -0.207 120.006 120.200 0.022 0.000 2.427 381 E HA 0.007 4.357 4.350 0.000 0.000 0.196 381 E C 1.243 177.864 176.600 0.035 0.000 1.028 381 E CA 0.434 56.846 56.400 0.020 0.000 0.864 381 E CB 0.061 29.767 29.700 0.011 0.000 0.813 381 E HN 0.181 nan 8.360 nan 0.000 0.514 382 N N -1.025 117.706 118.700 0.052 0.000 2.510 382 N HA 0.064 4.804 4.740 0.000 0.000 0.186 382 N C -0.746 174.867 175.510 0.172 0.000 1.051 382 N CA 0.403 53.512 53.050 0.098 0.000 0.877 382 N CB 0.560 39.088 38.487 0.069 0.000 1.183 382 N HN 0.101 nan 8.380 nan 0.000 0.443 383 Y N 0.017 120.264 120.300 -0.089 0.000 2.480 383 Y HA 0.389 4.940 4.550 0.000 0.000 0.329 383 Y C -1.167 174.650 175.900 -0.140 0.000 1.127 383 Y CA -1.038 56.943 58.100 -0.199 0.000 1.037 383 Y CB 1.112 39.320 38.460 -0.420 0.000 1.320 383 Y HN -0.042 nan 8.280 nan 0.000 0.446 384 T N 2.348 116.771 114.554 -0.218 0.000 2.916 384 T HA 0.454 4.804 4.350 0.000 0.000 0.292 384 T C 0.939 175.547 174.700 -0.153 0.000 1.055 384 T CA -0.727 61.320 62.100 -0.089 0.000 1.009 384 T CB 1.514 70.334 68.868 -0.080 0.000 1.118 384 T HN 0.648 nan 8.240 nan 0.000 0.497 385 I N 0.330 120.897 120.570 -0.006 0.000 2.151 385 I HA -0.175 3.996 4.170 0.000 0.000 0.243 385 I C 2.305 178.407 176.117 -0.024 0.000 1.080 385 I CA 1.439 62.755 61.300 0.026 0.000 1.339 385 I CB -0.184 37.860 38.000 0.072 0.000 1.039 385 I HN 0.562 nan 8.210 nan 0.000 0.409 386 K N 0.126 120.506 120.400 -0.033 0.000 2.137 386 K HA -0.051 4.269 4.320 0.000 0.000 0.202 386 K C 1.222 177.785 176.600 -0.061 0.000 1.052 386 K CA 1.087 57.366 56.287 -0.014 0.000 0.961 386 K CB -0.058 32.444 32.500 0.003 0.000 0.741 386 K HN 0.258 nan 8.250 nan 0.000 0.452 387 D N -1.195 119.114 120.400 -0.151 0.000 2.441 387 D HA 0.179 4.819 4.640 0.000 0.000 0.210 387 D C 1.010 177.106 176.300 -0.340 0.000 1.102 387 D CA 0.732 54.634 54.000 -0.164 0.000 0.840 387 D CB 0.805 41.543 40.800 -0.103 0.000 0.990 387 D HN 0.178 nan 8.370 nan 0.000 0.505 388 G N 1.684 110.038 108.800 -0.744 0.000 2.556 388 G HA2 -0.377 3.583 3.960 0.000 0.000 0.283 388 G HA3 -0.377 3.583 3.960 0.000 0.000 0.283 388 G C 0.634 174.901 174.900 -1.055 0.000 1.177 388 G CA 0.225 44.372 45.100 -1.587 0.000 0.978 388 G HN 0.200 nan 8.290 nan 0.000 0.554 389 F N 2.055 121.807 119.950 -0.330 0.000 2.615 389 F HA 0.212 4.739 4.527 0.000 0.000 0.297 389 F C 1.905 177.708 175.800 0.005 0.000 1.124 389 F CA 0.916 58.917 58.000 0.001 0.000 1.451 389 F CB 0.029 39.163 39.000 0.223 0.000 1.103 389 F HN 0.145 nan 8.300 nan 0.000 0.569 390 N N 1.990 120.780 118.700 0.151 0.000 3.331 390 N HA 0.136 4.877 4.740 0.000 0.000 0.303 390 N C -0.341 175.182 175.510 0.022 0.000 1.326 390 N CA 0.058 53.171 53.050 0.105 0.000 1.207 390 N CB -0.208 38.345 38.487 0.110 0.000 1.477 390 N HN 0.175 nan 8.380 nan 0.000 0.541 391 L N 0.729 121.964 121.223 0.020 0.000 2.578 391 L HA -0.092 4.248 4.340 0.000 0.000 0.279 391 L C 1.743 178.608 176.870 -0.009 0.000 1.227 391 L CA 0.261 55.097 54.840 -0.007 0.000 0.900 391 L CB 0.435 42.498 42.059 0.007 0.000 1.144 391 L HN 0.180 nan 8.230 nan 0.000 0.496 392 K N 3.070 123.459 120.400 -0.018 0.000 1.980 392 K HA -0.184 4.136 4.320 0.000 0.000 0.229 392 K C 1.896 178.488 176.600 -0.013 0.000 1.026 392 K CA 1.612 57.888 56.287 -0.018 0.000 1.055 392 K CB -0.704 31.785 32.500 -0.017 0.000 0.741 392 K HN 0.921 nan 8.250 nan 0.000 0.448 393 G N 1.376 110.170 108.800 -0.010 0.000 2.545 393 G HA2 -0.285 3.675 3.960 0.000 0.000 0.222 393 G HA3 -0.285 3.675 3.960 0.000 0.000 0.222 393 G C 0.749 175.646 174.900 -0.005 0.000 1.126 393 G CA 1.196 46.291 45.100 -0.007 0.000 0.754 393 G HN 0.576 nan 8.290 nan 0.000 0.583 394 A N 0.590 123.408 122.820 -0.002 0.000 2.454 394 A HA 0.268 4.588 4.320 0.000 0.000 0.256 394 A C 1.323 178.907 177.584 0.000 0.000 1.132 394 A CA 1.035 53.073 52.037 0.003 0.000 0.810 394 A CB -0.058 18.949 19.000 0.012 0.000 1.083 394 A HN 0.611 nan 8.150 nan 0.000 0.516 395 N N -1.657 117.045 118.700 0.004 0.000 2.236 395 N HA 0.135 4.875 4.740 0.000 0.000 0.196 395 N C 0.637 176.152 175.510 0.009 0.000 1.114 395 N CA 0.284 53.335 53.050 0.002 0.000 0.859 395 N CB -0.143 38.346 38.487 0.002 0.000 0.982 395 N HN 0.499 nan 8.380 nan 0.000 0.493 396 L N 0.097 121.332 121.223 0.020 0.000 2.492 396 L HA 0.102 4.442 4.340 0.000 0.000 0.223 396 L C 1.577 178.466 176.870 0.033 0.000 1.132 396 L CA 0.453 55.319 54.840 0.043 0.000 0.850 396 L CB -0.258 41.842 42.059 0.069 0.000 0.966 396 L HN 0.369 nan 8.230 nan 0.000 0.454 397 S N -2.012 113.687 115.700 -0.001 0.000 2.803 397 S HA 0.060 4.530 4.470 0.000 0.000 0.228 397 S C 0.603 175.150 174.600 -0.090 0.000 0.953 397 S CA -0.340 57.837 58.200 -0.038 0.000 0.983 397 S CB -0.397 62.781 63.200 -0.037 0.000 0.784 397 S HN 0.149 nan 8.310 nan 0.000 0.498 398 T N 3.333 117.844 114.554 -0.073 0.000 2.824 398 T HA 0.409 4.759 4.350 0.000 0.000 0.282 398 T C -0.220 174.420 174.700 -0.100 0.000 0.993 398 T CA -0.654 61.386 62.100 -0.101 0.000 0.967 398 T CB 0.934 69.773 68.868 -0.049 0.000 0.960 398 T HN 0.328 nan 8.240 nan 0.000 0.441 399 N N 2.237 120.821 118.700 -0.194 0.000 2.696 399 N HA -0.204 4.537 4.740 0.000 0.000 0.249 399 N C -0.219 175.352 175.510 0.102 0.000 1.090 399 N CA 0.760 53.754 53.050 -0.093 0.000 0.716 399 N CB -1.354 37.172 38.487 0.065 0.000 1.020 399 N HN 0.840 nan 8.380 nan 0.000 0.548 400 F N -2.238 117.765 119.950 0.089 0.000 3.091 400 F HA -0.273 4.254 4.527 0.000 0.000 0.288 400 F C 1.296 177.222 175.800 0.210 0.000 0.907 400 F CA 0.386 58.466 58.000 0.133 0.000 1.028 400 F CB -2.085 36.963 39.000 0.080 0.000 1.022 400 F HN 0.177 nan 8.300 nan 0.000 0.665 401 N N 0.801 119.636 118.700 0.224 0.000 2.149 401 N HA -0.131 4.609 4.740 0.000 0.000 0.188 401 N C 2.225 177.836 175.510 0.169 0.000 1.019 401 N CA 1.395 54.547 53.050 0.170 0.000 0.857 401 N CB -0.510 38.028 38.487 0.084 0.000 0.997 401 N HN 0.622 nan 8.380 nan 0.000 0.426 402 G N 0.699 109.620 108.800 0.201 0.000 2.475 402 G HA2 -0.265 3.695 3.960 0.000 0.000 0.220 402 G HA3 -0.265 3.695 3.960 0.000 0.000 0.220 402 G C 1.348 176.405 174.900 0.261 0.000 1.125 402 G CA 0.607 45.853 45.100 0.244 0.000 0.755 402 G HN 0.417 nan 8.290 nan 0.000 0.565 403 Q N -0.274 119.698 119.800 0.286 0.000 2.360 403 Q HA 0.092 4.432 4.340 0.000 0.000 0.202 403 Q C 0.409 176.349 176.000 -0.100 0.000 0.915 403 Q CA -0.440 55.458 55.803 0.158 0.000 0.943 403 Q CB 0.259 29.203 28.738 0.343 0.000 1.064 403 Q HN 0.284 nan 8.270 nan 0.000 0.511 404 N N 1.290 119.926 118.700 -0.106 0.000 2.406 404 N HA -0.020 4.720 4.740 0.000 0.000 0.251 404 N C 0.717 175.950 175.510 -0.463 0.000 1.069 404 N CA 0.273 53.008 53.050 -0.524 0.000 0.947 404 N CB 1.299 39.560 38.487 -0.375 0.000 1.111 404 N HN 0.120 nan 8.380 nan 0.000 0.497 405 T N 0.325 114.445 114.554 -0.723 0.000 3.098 405 T HA 0.018 4.368 4.350 0.000 0.000 0.266 405 T C 0.950 175.485 174.700 -0.275 0.000 1.145 405 T CA 0.785 62.514 62.100 -0.617 0.000 1.092 405 T CB 0.191 68.443 68.868 -1.026 0.000 0.908 405 T HN 0.417 nan 8.240 nan 0.000 0.526 406 E N 1.054 121.090 120.200 -0.273 0.000 2.079 406 E HA 0.221 4.571 4.350 0.000 0.000 0.191 406 E C 2.244 178.781 176.600 -0.104 0.000 0.961 406 E CA 0.534 56.837 56.400 -0.162 0.000 0.823 406 E CB -0.131 29.462 29.700 -0.179 0.000 0.789 406 E HN 0.526 nan 8.360 nan 0.000 0.459 407 I N 1.462 121.962 120.570 -0.116 0.000 2.286 407 I HA -0.169 4.001 4.170 0.000 0.000 0.245 407 I C 1.462 177.563 176.117 -0.026 0.000 1.104 407 I CA 0.806 62.071 61.300 -0.059 0.000 1.397 407 I CB -0.078 37.894 38.000 -0.048 0.000 1.072 407 I HN -0.059 nan 8.210 nan 0.000 0.417 408 N N 0.491 119.187 118.700 -0.007 0.000 2.455 408 N HA -0.006 4.734 4.740 0.000 0.000 0.258 408 N C 1.469 177.003 175.510 0.039 0.000 1.158 408 N CA 0.190 53.256 53.050 0.027 0.000 0.893 408 N CB -0.097 38.446 38.487 0.092 0.000 1.173 408 N HN 0.183 nan 8.380 nan 0.000 0.503 409 S N 0.018 115.726 115.700 0.013 0.000 2.441 409 S HA -0.277 4.193 4.470 0.000 0.000 0.242 409 S C 1.717 176.312 174.600 -0.008 0.000 1.018 409 S CA 0.949 59.161 58.200 0.019 0.000 0.988 409 S CB -0.357 62.842 63.200 -0.001 0.000 0.778 409 S HN 0.665 nan 8.310 nan 0.000 0.498 410 R N 0.970 121.440 120.500 -0.050 0.000 2.276 410 R HA 0.216 4.556 4.340 0.000 0.000 0.203 410 R C 1.266 177.468 176.300 -0.163 0.000 1.017 410 R CA 0.909 56.963 56.100 -0.077 0.000 1.010 410 R CB -0.464 29.803 30.300 -0.055 0.000 0.900 410 R HN 0.332 nan 8.270 nan 0.000 0.469 411 N N -0.202 118.295 118.700 -0.339 0.000 2.205 411 N HA 0.133 4.873 4.740 0.000 0.000 0.201 411 N C -1.126 173.767 175.510 -1.029 0.000 1.128 411 N CA 0.234 52.895 53.050 -0.648 0.000 0.867 411 N CB 0.557 38.541 38.487 -0.839 0.000 0.996 411 N HN 0.036 nan 8.380 nan 0.000 0.503 412 F N -0.147 119.708 119.950 -0.159 0.000 2.547 412 F HA 0.346 4.873 4.527 0.000 0.000 0.316 412 F C -0.062 175.756 175.800 0.030 0.000 1.121 412 F CA -0.699 57.212 58.000 -0.149 0.000 0.911 412 F CB 2.046 40.749 39.000 -0.495 0.000 1.179 412 F HN -0.383 nan 8.300 nan 0.000 0.443 413 T N 2.527 117.269 114.554 0.313 0.000 2.963 413 T HA 0.314 4.664 4.350 0.000 0.000 0.328 413 T C -0.238 174.591 174.700 0.214 0.000 1.048 413 T CA -0.657 61.571 62.100 0.213 0.000 1.033 413 T CB 0.651 69.567 68.868 0.080 0.000 1.010 413 T HN 0.493 nan 8.240 nan 0.000 0.469 414 R N 2.750 123.366 120.500 0.194 0.000 2.638 414 R HA 0.185 4.525 4.340 0.000 0.000 0.268 414 R C 0.339 176.539 176.300 -0.167 0.000 1.006 414 R CA 0.542 56.551 56.100 -0.152 0.000 1.088 414 R CB 0.047 30.282 30.300 -0.108 0.000 0.950 414 R HN 0.683 nan 8.270 nan 0.000 0.419 415 L N 1.331 122.374 121.223 -0.301 0.000 2.664 415 L HA 0.353 4.693 4.340 0.000 0.000 0.198 415 L C 0.657 177.426 176.870 -0.167 0.000 1.057 415 L CA -0.082 54.618 54.840 -0.233 0.000 0.871 415 L CB -0.071 41.711 42.059 -0.462 0.000 1.364 415 L HN 0.429 nan 8.230 nan 0.000 0.483 416 K N 0.439 120.699 120.400 -0.233 0.000 2.378 416 K HA 0.398 4.718 4.320 0.000 0.000 0.244 416 K C -0.938 175.586 176.600 -0.126 0.000 1.039 416 K CA -0.689 55.535 56.287 -0.105 0.000 0.863 416 K CB 1.996 34.476 32.500 -0.035 0.000 1.326 416 K HN 0.013 nan 8.250 nan 0.000 0.460 417 N N 0.000 118.667 118.700 -0.055 0.000 1.763 417 N HA 0.000 4.740 4.740 0.000 0.000 0.220 417 N CA 0.000 53.024 53.050 -0.044 0.000 0.885 417 N CB 0.000 38.466 38.487 -0.035 0.000 1.341 417 N HN 0.000 nan 8.380 nan 0.000 0.667