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 3ow8_1_B DATA FIRST_RESID 5 DATA SEQUENCE YGILFKQEQA HDDAIWSVAW XXXXXXXXET VVTGSLDDLV KVWKWRDERL DATA SEQUENCE DLQWSLEGHQ LGVVSVDISH TLPIAASSSL DAHIRLWDLE NGKQIKSIDA DATA SEQUENCE GPVDAWTLAF SPDSQYLATG THVGKVNIFG VESGKKEYSL DTRGKFILSI DATA SEQUENCE AYSPDGKYLA SGAIDGIINI FDIATGKLLH TLEGHAMPIR SLTFSPDSQL DATA SEQUENCE LVTASDDGYI KIYDVQHANL AGTLSGHASW VLNVAFCPDD THFVSSSSDK DATA SEQUENCE SVKVWDVGTR TCVHTFFDHQ DQVWGVKYNG NGSKIVSVGD DQEIHIYDCP 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 5 Y HA 0.000 nan 4.550 nan 0.000 0.201 5 Y C 0.000 175.910 175.900 0.016 0.000 1.272 5 Y CA 0.000 57.995 58.100 -0.176 0.000 1.940 5 Y CB 0.000 37.984 38.460 -0.793 0.000 1.050 6 G N 1.166 110.187 108.800 0.369 0.000 2.519 6 G HA2 0.461 4.420 3.960 -0.001 0.000 0.292 6 G HA3 0.461 4.420 3.960 -0.001 0.000 0.292 6 G C -2.301 172.774 174.900 0.291 0.000 1.507 6 G CA -0.997 44.325 45.100 0.370 0.000 0.806 6 G HN 0.561 nan 8.290 nan 0.000 0.523 7 I N 0.696 121.413 120.570 0.246 0.000 2.598 7 I HA 0.295 4.464 4.170 -0.001 0.000 0.284 7 I C 0.972 177.097 176.117 0.013 0.000 1.140 7 I CA -0.369 60.963 61.300 0.053 0.000 1.420 7 I CB 1.221 39.203 38.000 -0.029 0.000 1.387 7 I HN 0.473 nan 8.210 nan 0.000 0.553 8 L N 8.570 129.780 121.223 -0.022 0.000 2.445 8 L HA 0.504 4.844 4.340 -0.001 0.000 0.207 8 L C -0.434 176.558 176.870 0.205 0.000 1.053 8 L CA 0.750 55.658 54.840 0.113 0.000 0.841 8 L CB -0.040 42.131 42.059 0.186 0.000 1.074 8 L HN 0.556 nan 8.230 nan 0.000 0.479 9 F N 0.385 120.295 119.950 -0.068 0.000 2.615 9 F HA 0.420 4.947 4.527 -0.000 0.000 0.312 9 F C -0.848 174.858 175.800 -0.157 0.000 1.119 9 F CA -0.923 57.056 58.000 -0.035 0.000 0.979 9 F CB 1.080 40.175 39.000 0.159 0.000 1.266 9 F HN -0.233 nan 8.300 nan 0.000 0.444 10 K N 4.806 124.798 120.400 -0.679 0.000 2.450 10 K HA 0.396 4.715 4.320 -0.001 0.000 0.257 10 K C -1.519 174.769 176.600 -0.521 0.000 0.953 10 K CA -0.691 55.316 56.287 -0.467 0.000 0.844 10 K CB 1.673 33.909 32.500 -0.440 0.000 1.103 10 K HN 0.692 nan 8.250 nan 0.000 0.429 11 Q N 3.711 123.374 119.800 -0.229 0.000 2.430 11 Q HA 0.159 4.499 4.340 -0.001 0.000 0.245 11 Q C -1.117 174.833 176.000 -0.084 0.000 1.021 11 Q CA -0.232 55.483 55.803 -0.147 0.000 0.867 11 Q CB 1.005 29.670 28.738 -0.121 0.000 1.210 11 Q HN 0.522 nan 8.270 nan 0.000 0.487 12 E N 1.417 121.578 120.200 -0.064 0.000 2.373 12 E HA 0.050 4.399 4.350 -0.001 0.000 0.263 12 E C -0.307 176.309 176.600 0.026 0.000 1.073 12 E CA -0.193 56.199 56.400 -0.013 0.000 0.894 12 E CB 0.784 30.470 29.700 -0.022 0.000 1.008 12 E HN 0.482 nan 8.360 nan 0.000 0.420 13 Q N -0.390 119.438 119.800 0.047 0.000 2.395 13 Q HA -0.284 4.055 4.340 -0.001 0.000 0.326 13 Q C 0.923 176.986 176.000 0.105 0.000 1.302 13 Q CA 0.602 56.448 55.803 0.071 0.000 0.949 13 Q CB -2.388 26.382 28.738 0.053 0.000 1.204 13 Q HN 0.720 nan 8.270 nan 0.000 0.444 14 A N -0.805 122.090 122.820 0.125 0.000 1.972 14 A HA -0.089 4.231 4.320 -0.001 0.000 0.219 14 A C 0.883 178.540 177.584 0.121 0.000 1.169 14 A CA 1.570 53.741 52.037 0.223 0.000 0.635 14 A CB 0.005 19.065 19.000 0.101 0.000 0.810 14 A HN 0.799 nan 8.150 nan 0.000 0.446 15 H N -2.801 116.355 119.070 0.144 0.000 2.907 15 H HA 0.242 4.798 4.556 -0.001 0.000 0.361 15 H C -0.595 174.762 175.328 0.050 0.000 1.194 15 H CA -0.655 55.448 56.048 0.092 0.000 1.152 15 H CB 1.497 31.298 29.762 0.065 0.000 1.867 15 H HN 0.171 nan 8.280 nan 0.000 0.561 16 D N -0.171 120.325 120.400 0.159 0.000 2.350 16 D HA 0.095 4.735 4.640 -0.001 0.000 0.213 16 D C -0.138 176.198 176.300 0.060 0.000 1.031 16 D CA 0.865 54.914 54.000 0.081 0.000 0.861 16 D CB 0.842 41.670 40.800 0.047 0.000 0.926 16 D HN 0.399 nan 8.370 nan 0.000 0.520 17 D N -0.926 119.510 120.400 0.059 0.000 2.752 17 D HA 0.407 5.047 4.640 -0.001 0.000 0.313 17 D C -0.486 175.807 176.300 -0.012 0.000 1.225 17 D CA -0.752 53.251 54.000 0.004 0.000 0.976 17 D CB 1.700 42.465 40.800 -0.058 0.000 1.443 17 D HN -0.121 nan 8.370 nan 0.000 0.515 18 A N 0.467 123.270 122.820 -0.029 0.000 2.555 18 A HA 0.256 4.575 4.320 -0.001 0.000 0.233 18 A C 0.105 177.603 177.584 -0.145 0.000 1.060 18 A CA 0.524 52.565 52.037 0.008 0.000 0.759 18 A CB -0.262 18.816 19.000 0.129 0.000 0.995 18 A HN 0.380 nan 8.150 nan 0.000 0.506 19 I N 1.771 122.319 120.570 -0.037 0.000 2.359 19 I HA 0.148 4.318 4.170 -0.001 0.000 0.284 19 I C -0.274 175.882 176.117 0.065 0.000 1.018 19 I CA -0.319 60.902 61.300 -0.132 0.000 1.173 19 I CB 1.171 39.106 38.000 -0.108 0.000 1.326 19 I HN 0.848 nan 8.210 nan 0.000 0.462 20 W N 3.636 124.712 121.300 -0.372 0.000 3.003 20 W HA 0.194 4.853 4.660 -0.001 0.000 0.257 20 W C 1.115 177.561 176.519 -0.122 0.000 1.308 20 W CA -0.143 56.931 57.345 -0.452 0.000 1.529 20 W CB 0.061 29.091 29.460 -0.717 0.000 1.115 20 W HN 0.441 nan 8.180 nan 0.000 0.659 21 S N -0.686 115.082 115.700 0.115 0.000 2.565 21 S HA 0.667 5.137 4.470 -0.001 0.000 0.269 21 S C -1.637 173.020 174.600 0.095 0.000 1.153 21 S CA -0.636 57.634 58.200 0.118 0.000 0.835 21 S CB 1.311 64.566 63.200 0.091 0.000 1.122 21 S HN -0.171 nan 8.310 nan 0.000 0.462 22 V N 1.673 121.662 119.914 0.126 0.000 3.048 22 V HA 0.948 5.068 4.120 -0.001 0.000 0.303 22 V C -1.215 174.981 176.094 0.169 0.000 1.214 22 V CA 0.193 62.567 62.300 0.123 0.000 0.984 22 V CB 1.795 33.666 31.823 0.080 0.000 1.054 22 V HN 1.693 nan 8.190 nan 0.000 0.430 23 A N 5.341 128.270 122.820 0.182 0.000 2.422 23 A HA 0.842 5.162 4.320 -0.001 0.000 0.302 23 A C -1.459 176.284 177.584 0.265 0.000 1.041 23 A CA -0.492 51.693 52.037 0.245 0.000 0.708 23 A CB 1.610 20.766 19.000 0.260 0.000 1.257 23 A HN 1.054 nan 8.150 nan 0.000 0.414 34 T N 2.614 117.364 114.554 0.327 0.000 2.758 34 T HA 0.524 4.874 4.350 -0.001 0.000 0.285 34 T C -0.200 174.550 174.700 0.082 0.000 0.981 34 T CA -0.211 62.004 62.100 0.192 0.000 0.965 34 T CB 2.203 71.188 68.868 0.194 0.000 0.927 34 T HN -0.176 nan 8.240 nan 0.000 0.448 35 V N 4.325 124.225 119.914 -0.024 0.000 2.459 35 V HA 0.518 4.638 4.120 -0.001 0.000 0.295 35 V C -0.185 176.023 176.094 0.190 0.000 1.029 35 V CA -0.692 61.545 62.300 -0.105 0.000 0.874 35 V CB 1.871 33.448 31.823 -0.410 0.000 0.985 35 V HN 0.677 nan 8.190 nan 0.000 0.438 36 V N 4.081 124.104 119.914 0.182 0.000 2.495 36 V HA 0.694 4.813 4.120 -0.001 0.000 0.298 36 V C 0.123 176.354 176.094 0.227 0.000 1.031 36 V CA -0.410 62.023 62.300 0.223 0.000 0.871 36 V CB 2.241 34.174 31.823 0.184 0.000 0.988 36 V HN 1.027 nan 8.190 nan 0.000 0.432 37 T N 0.896 115.627 114.554 0.295 0.000 2.876 37 T HA 0.799 5.148 4.350 -0.001 0.000 0.289 37 T C -0.129 174.648 174.700 0.129 0.000 1.014 37 T CA -0.603 61.651 62.100 0.258 0.000 0.986 37 T CB 1.877 71.055 68.868 0.517 0.000 1.021 37 T HN 0.959 nan 8.240 nan 0.000 0.458 38 G N 0.412 109.189 108.800 -0.038 0.000 2.461 38 G HA2 0.597 4.557 3.960 -0.001 0.000 0.323 38 G HA3 0.597 4.557 3.960 -0.001 0.000 0.323 38 G C -0.941 173.742 174.900 -0.363 0.000 1.229 38 G CA -0.706 44.305 45.100 -0.148 0.000 0.941 38 G HN 0.922 nan 8.290 nan 0.000 0.477 39 S N 1.140 116.580 115.700 -0.432 0.000 2.627 39 S HA 0.420 4.889 4.470 -0.001 0.000 0.283 39 S C 1.099 175.434 174.600 -0.442 0.000 1.127 39 S CA -0.825 57.060 58.200 -0.524 0.000 0.863 39 S CB 1.379 64.191 63.200 -0.646 0.000 1.121 39 S HN 0.416 nan 8.310 nan 0.000 0.479 40 L N 1.691 122.606 121.223 -0.514 0.000 2.465 40 L HA 0.036 4.375 4.340 -0.001 0.000 0.224 40 L C 1.629 178.352 176.870 -0.245 0.000 1.145 40 L CA 0.975 55.531 54.840 -0.474 0.000 0.834 40 L CB -0.655 41.085 42.059 -0.532 0.000 0.944 40 L HN 0.779 nan 8.230 nan 0.000 0.451 41 D N -1.393 118.919 120.400 -0.146 0.000 2.392 41 D HA -0.184 4.456 4.640 -0.001 0.000 0.228 41 D C 0.347 176.625 176.300 -0.037 0.000 1.003 41 D CA 0.695 54.666 54.000 -0.049 0.000 0.917 41 D CB -0.076 40.744 40.800 0.033 0.000 0.890 41 D HN 0.260 nan 8.370 nan 0.000 0.532 42 D N -1.770 118.583 120.400 -0.078 0.000 2.505 42 D HA -0.154 4.485 4.640 -0.001 0.000 0.175 42 D C -0.050 176.263 176.300 0.020 0.000 0.932 42 D CA 0.477 54.455 54.000 -0.036 0.000 1.006 42 D CB -1.316 39.487 40.800 0.004 0.000 1.060 42 D HN 0.339 nan 8.370 nan 0.000 0.471 43 L N 0.938 122.177 121.223 0.027 0.000 2.379 43 L HA 0.587 4.927 4.340 -0.001 0.000 0.269 43 L C 0.422 177.312 176.870 0.033 0.000 1.084 43 L CA -0.814 54.041 54.840 0.025 0.000 0.802 43 L CB 1.633 43.708 42.059 0.026 0.000 1.175 43 L HN -0.239 nan 8.230 nan 0.000 0.448 44 V N 2.491 122.338 119.914 -0.111 0.000 2.409 44 V HA 0.384 4.503 4.120 -0.001 0.000 0.291 44 V C -0.165 175.812 176.094 -0.195 0.000 1.020 44 V CA -0.827 61.381 62.300 -0.154 0.000 0.848 44 V CB 1.544 33.116 31.823 -0.419 0.000 0.990 44 V HN 0.672 nan 8.190 nan 0.000 0.430 45 K N 3.164 123.538 120.400 -0.042 0.000 2.208 45 K HA 0.827 5.146 4.320 -0.001 0.000 0.247 45 K C -1.365 175.098 176.600 -0.229 0.000 0.953 45 K CA -0.840 55.295 56.287 -0.253 0.000 0.837 45 K CB 2.705 34.928 32.500 -0.462 0.000 1.131 45 K HN 0.405 nan 8.250 nan 0.000 0.431 46 V N 2.125 121.820 119.914 -0.363 0.000 2.487 46 V HA 0.411 4.530 4.120 -0.001 0.000 0.298 46 V C -1.370 174.490 176.094 -0.391 0.000 1.028 46 V CA -0.866 61.333 62.300 -0.168 0.000 0.860 46 V CB 0.847 32.713 31.823 0.072 0.000 0.991 46 V HN 0.678 nan 8.190 nan 0.000 0.427 47 W N 2.058 123.322 121.300 -0.060 0.000 2.689 47 W HA 0.650 5.309 4.660 -0.001 0.000 0.340 47 W C -0.044 176.424 176.519 -0.086 0.000 1.060 47 W CA -0.959 56.331 57.345 -0.092 0.000 1.218 47 W CB 1.675 31.081 29.460 -0.089 0.000 1.410 47 W HN 0.333 nan 8.180 nan 0.000 0.528 48 K N 3.354 123.831 120.400 0.128 0.000 2.263 48 K HA 0.232 4.552 4.320 -0.001 0.000 0.272 48 K C -1.064 175.599 176.600 0.105 0.000 1.033 48 K CA -0.657 55.672 56.287 0.070 0.000 0.884 48 K CB 0.549 33.026 32.500 -0.039 0.000 1.107 48 K HN 0.608 nan 8.250 nan 0.000 0.460 49 W N 4.236 125.516 121.300 -0.035 0.000 2.332 49 W HA 0.568 5.227 4.660 -0.001 0.000 0.306 49 W C -0.394 176.138 176.519 0.023 0.000 1.149 49 W CA -0.336 56.989 57.345 -0.033 0.000 1.271 49 W CB 0.594 30.093 29.460 0.065 0.000 1.243 49 W HN 0.901 nan 8.180 nan 0.000 0.459 50 R N 2.603 122.739 120.500 -0.606 0.000 2.561 50 R HA 0.415 4.755 4.340 -0.001 0.000 0.266 50 R C 0.233 176.167 176.300 -0.610 0.000 1.091 50 R CA 0.158 55.977 56.100 -0.468 0.000 0.927 50 R CB -0.050 30.116 30.300 -0.223 0.000 1.240 50 R HN 1.075 nan 8.270 nan 0.000 0.449 51 D N -0.097 120.030 120.400 -0.454 0.000 2.740 51 D HA 0.308 4.947 4.640 -0.001 0.000 0.231 51 D C 0.968 176.964 176.300 -0.507 0.000 1.194 51 D CA 2.896 56.679 54.000 -0.360 0.000 0.673 51 D CB -2.198 38.465 40.800 -0.228 0.000 0.995 51 D HN 2.595 nan 8.370 nan 0.000 0.411 52 E N -4.699 115.035 120.200 -0.777 0.000 3.799 52 E HA 0.144 4.494 4.350 -0.001 0.000 0.320 52 E C 1.089 177.108 176.600 -0.968 0.000 0.760 52 E CA 2.977 58.959 56.400 -0.697 0.000 1.153 52 E CB -2.713 26.876 29.700 -0.186 0.000 1.589 52 E HN 2.687 nan 8.360 nan 0.000 0.448 53 R N -0.930 118.863 120.500 -1.180 0.000 2.711 53 R HA 0.935 5.274 4.340 -0.001 0.000 0.284 53 R C -0.302 175.396 176.300 -1.004 0.000 0.968 53 R CA -0.060 55.399 56.100 -1.069 0.000 0.924 53 R CB 1.372 31.330 30.300 -0.570 0.000 1.162 53 R HN 1.085 nan 8.270 nan 0.000 0.465 54 L N 2.093 122.661 121.223 -1.092 0.000 2.287 54 L HA 0.525 4.864 4.340 -0.001 0.000 0.287 54 L C -1.167 175.661 176.870 -0.070 0.000 1.022 54 L CA -0.261 54.393 54.840 -0.310 0.000 0.814 54 L CB 1.968 43.953 42.059 -0.122 0.000 1.217 54 L HN 0.769 nan 8.230 nan 0.000 0.420 55 D N 4.345 124.783 120.400 0.063 0.000 2.649 55 D HA 0.257 4.897 4.640 -0.001 0.000 0.249 55 D C -0.902 175.484 176.300 0.143 0.000 1.112 55 D CA -0.491 53.576 54.000 0.113 0.000 0.850 55 D CB 2.790 43.572 40.800 -0.030 0.000 1.399 55 D HN 0.300 nan 8.370 nan 0.000 0.503 56 L N 2.374 123.643 121.223 0.077 0.000 2.455 56 L HA 0.072 4.411 4.340 -0.001 0.000 0.272 56 L C 1.188 177.841 176.870 -0.362 0.000 1.174 56 L CA 0.930 55.557 54.840 -0.354 0.000 0.869 56 L CB 0.916 42.634 42.059 -0.569 0.000 1.130 56 L HN 0.504 nan 8.230 nan 0.000 0.474 57 Q N 3.832 123.341 119.800 -0.484 0.000 2.622 57 Q HA 0.181 4.520 4.340 -0.001 0.000 0.208 57 Q C -0.635 174.948 176.000 -0.695 0.000 0.911 57 Q CA 0.078 55.484 55.803 -0.662 0.000 0.893 57 Q CB 0.215 28.490 28.738 -0.772 0.000 1.124 57 Q HN 0.707 nan 8.270 nan 0.000 0.634 58 W N 0.696 121.837 121.300 -0.265 0.000 2.666 58 W HA 0.547 5.206 4.660 -0.001 0.000 0.334 58 W C -0.704 175.610 176.519 -0.343 0.000 1.051 58 W CA -1.151 56.047 57.345 -0.245 0.000 1.224 58 W CB 2.061 31.409 29.460 -0.186 0.000 1.405 58 W HN -0.065 nan 8.180 nan 0.000 0.513 59 S N 3.544 119.243 115.700 -0.002 0.000 2.498 59 S HA 0.518 4.987 4.470 -0.001 0.000 0.324 59 S C -0.772 173.736 174.600 -0.154 0.000 1.071 59 S CA -0.607 57.505 58.200 -0.147 0.000 1.113 59 S CB -0.033 63.081 63.200 -0.144 0.000 0.976 59 S HN 0.388 nan 8.310 nan 0.000 0.462 60 L N 5.236 126.280 121.223 -0.299 0.000 2.259 60 L HA 0.475 4.814 4.340 -0.001 0.000 0.288 60 L C 0.187 176.825 176.870 -0.386 0.000 1.051 60 L CA -0.349 54.186 54.840 -0.509 0.000 0.824 60 L CB 0.856 42.197 42.059 -1.197 0.000 1.206 60 L HN 0.571 nan 8.230 nan 0.000 0.429 61 E N 1.799 121.933 120.200 -0.109 0.000 2.204 61 E HA 0.628 4.977 4.350 -0.001 0.000 0.276 61 E C 0.537 177.246 176.600 0.183 0.000 0.974 61 E CA -0.128 56.284 56.400 0.020 0.000 0.815 61 E CB 2.229 31.934 29.700 0.008 0.000 1.119 61 E HN 0.754 nan 8.360 nan 0.000 0.393 62 G N 1.825 110.717 108.800 0.154 0.000 3.914 62 G HA2 -0.120 3.840 3.960 -0.001 0.000 0.187 62 G HA3 -0.120 3.840 3.960 -0.001 0.000 0.187 62 G C -0.149 174.742 174.900 -0.014 0.000 0.927 62 G CA -0.560 44.586 45.100 0.076 0.000 0.893 62 G HN 0.501 nan 8.290 nan 0.000 0.354 63 H N 1.388 120.538 119.070 0.133 0.000 2.928 63 H HA 0.256 4.812 4.556 -0.001 0.000 0.338 63 H C 1.178 176.513 175.328 0.012 0.000 1.047 63 H CA 0.813 56.897 56.048 0.060 0.000 1.435 63 H CB 1.405 31.212 29.762 0.075 0.000 1.428 63 H HN 0.394 nan 8.280 nan 0.000 0.590 64 Q N 1.996 121.876 119.800 0.134 0.000 2.354 64 Q HA 0.230 4.569 4.340 -0.001 0.000 0.203 64 Q C 0.153 176.177 176.000 0.042 0.000 0.933 64 Q CA 0.554 56.394 55.803 0.061 0.000 0.901 64 Q CB 0.737 29.500 28.738 0.041 0.000 1.007 64 Q HN 0.438 nan 8.270 nan 0.000 0.495 65 L N -1.969 119.276 121.223 0.037 0.000 2.301 65 L HA 0.553 4.893 4.340 -0.001 0.000 0.249 65 L C 0.303 177.107 176.870 -0.110 0.000 1.069 65 L CA -1.522 53.298 54.840 -0.033 0.000 0.865 65 L CB 0.890 42.930 42.059 -0.032 0.000 1.467 65 L HN -0.056 nan 8.230 nan 0.000 0.419 66 G N 0.261 108.943 108.800 -0.196 0.000 2.391 66 G HA2 0.290 4.250 3.960 -0.001 0.000 0.234 66 G HA3 0.290 4.250 3.960 -0.001 0.000 0.234 66 G C -0.347 174.298 174.900 -0.425 0.000 1.284 66 G CA -0.257 44.641 45.100 -0.335 0.000 0.873 66 G HN 0.216 nan 8.290 nan 0.000 0.549 67 V N 3.009 122.654 119.914 -0.447 0.000 2.461 67 V HA 0.062 4.182 4.120 -0.001 0.000 0.275 67 V C 1.241 177.020 176.094 -0.525 0.000 1.047 67 V CA -0.409 61.615 62.300 -0.461 0.000 0.955 67 V CB 1.349 32.981 31.823 -0.317 0.000 0.988 67 V HN 0.571 nan 8.190 nan 0.000 0.471 68 V N 3.413 123.044 119.914 -0.472 0.000 2.575 68 V HA 0.118 4.237 4.120 -0.001 0.000 0.242 68 V C 0.866 176.814 176.094 -0.243 0.000 1.045 68 V CA 1.439 63.467 62.300 -0.454 0.000 1.065 68 V CB 0.887 32.304 31.823 -0.677 0.000 0.717 68 V HN 0.848 nan 8.190 nan 0.000 0.467 69 S N -0.638 114.949 115.700 -0.188 0.000 2.537 69 S HA 0.630 5.099 4.470 -0.001 0.000 0.270 69 S C -1.233 173.365 174.600 -0.003 0.000 1.142 69 S CA -0.169 57.992 58.200 -0.064 0.000 0.870 69 S CB 1.873 65.041 63.200 -0.052 0.000 1.112 69 S HN 0.486 nan 8.310 nan 0.000 0.466 70 V N 0.734 120.687 119.914 0.064 0.000 3.040 70 V HA 0.972 5.092 4.120 -0.001 0.000 0.312 70 V C -1.336 174.863 176.094 0.174 0.000 1.115 70 V CA -0.633 61.743 62.300 0.126 0.000 0.998 70 V CB 1.931 33.833 31.823 0.132 0.000 1.042 70 V HN 0.898 nan 8.190 nan 0.000 0.433 71 D N 0.481 121.026 120.400 0.243 0.000 2.609 71 D HA 0.635 5.274 4.640 -0.001 0.000 0.239 71 D C -1.412 175.194 176.300 0.510 0.000 1.229 71 D CA -0.392 53.816 54.000 0.348 0.000 0.808 71 D CB 2.299 43.302 40.800 0.339 0.000 1.448 71 D HN 0.800 nan 8.370 nan 0.000 0.433 72 I N 1.085 121.928 120.570 0.455 0.000 2.441 72 I HA 0.294 4.464 4.170 -0.001 0.000 0.295 72 I C 0.421 176.614 176.117 0.128 0.000 0.994 72 I CA -0.930 60.562 61.300 0.320 0.000 1.144 72 I CB 1.913 40.057 38.000 0.240 0.000 1.314 72 I HN 0.226 nan 8.210 nan 0.000 0.445 73 S N 3.385 118.876 115.700 -0.348 0.000 2.560 73 S HA 0.104 4.573 4.470 -0.001 0.000 0.284 73 S C 1.288 175.798 174.600 -0.149 0.000 1.327 73 S CA 0.643 58.508 58.200 -0.557 0.000 1.055 73 S CB 0.584 63.330 63.200 -0.757 0.000 0.868 73 S HN 0.747 nan 8.310 nan 0.000 0.506 74 H N 2.046 121.068 119.070 -0.080 0.000 2.502 74 H HA 0.066 4.622 4.556 -0.001 0.000 0.283 74 H C 2.227 177.545 175.328 -0.016 0.000 1.015 74 H CA 1.687 57.735 56.048 0.001 0.000 1.298 74 H CB -0.563 29.219 29.762 0.033 0.000 1.411 74 H HN 0.858 nan 8.280 nan 0.000 0.556 75 T N -2.448 112.070 114.554 -0.060 0.000 3.038 75 T HA 0.327 4.677 4.350 -0.001 0.000 0.244 75 T C 0.760 175.432 174.700 -0.047 0.000 1.016 75 T CA 0.120 62.195 62.100 -0.043 0.000 1.098 75 T CB 0.038 68.878 68.868 -0.046 0.000 0.954 75 T HN 0.340 nan 8.240 nan 0.000 0.469 76 L N 2.250 123.418 121.223 -0.090 0.000 2.334 76 L HA 0.504 4.843 4.340 -0.001 0.000 0.272 76 L C -2.348 174.494 176.870 -0.047 0.000 1.020 76 L CA -2.809 51.989 54.840 -0.070 0.000 0.812 76 L CB 1.382 43.384 42.059 -0.096 0.000 1.264 76 L HN -0.097 nan 8.230 nan 0.000 0.439 77 P HA 0.209 nan 4.420 nan 0.000 0.214 77 P C -0.849 176.487 177.300 0.061 0.000 1.826 77 P CA 0.160 63.287 63.100 0.045 0.000 0.977 77 P CB -0.396 31.344 31.700 0.066 0.000 1.930 78 I N -2.390 118.200 120.570 0.034 0.000 3.042 78 I HA 0.949 5.119 4.170 -0.001 0.000 0.310 78 I C -1.556 174.662 176.117 0.169 0.000 1.117 78 I CA -1.668 59.690 61.300 0.097 0.000 1.003 78 I CB 2.597 40.636 38.000 0.067 0.000 1.228 78 I HN -0.022 nan 8.210 nan 0.000 0.443 79 A N 2.185 125.216 122.820 0.352 0.000 2.556 79 A HA 0.978 5.298 4.320 -0.001 0.000 0.294 79 A C -1.155 176.803 177.584 0.622 0.000 1.091 79 A CA -0.380 51.960 52.037 0.504 0.000 0.704 79 A CB 1.724 20.962 19.000 0.396 0.000 1.300 79 A HN 1.391 nan 8.150 nan 0.000 0.406 80 A N 0.335 123.493 122.820 0.562 0.000 2.454 80 A HA 0.914 5.234 4.320 -0.001 0.000 0.302 80 A C -0.212 177.561 177.584 0.315 0.000 1.079 80 A CA 0.092 52.320 52.037 0.319 0.000 0.731 80 A CB 1.393 20.332 19.000 -0.103 0.000 1.299 80 A HN 2.235 nan 8.150 nan 0.000 0.413 81 S N 0.293 116.204 115.700 0.351 0.000 2.549 81 S HA 0.848 5.318 4.470 -0.001 0.000 0.280 81 S C -0.386 174.329 174.600 0.192 0.000 1.109 81 S CA -0.029 58.362 58.200 0.318 0.000 0.905 81 S CB 1.516 65.061 63.200 0.575 0.000 1.081 81 S HN 1.800 nan 8.310 nan 0.000 0.477 82 S N 0.715 116.415 115.700 0.001 0.000 2.600 82 S HA 0.904 5.374 4.470 -0.001 0.000 0.300 82 S C -0.421 173.997 174.600 -0.304 0.000 1.087 82 S CA -0.650 57.498 58.200 -0.087 0.000 0.965 82 S CB 1.551 64.712 63.200 -0.064 0.000 1.089 82 S HN 1.453 nan 8.310 nan 0.000 0.496 83 S N 0.268 115.790 115.700 -0.297 0.000 2.607 83 S HA 0.469 4.938 4.470 -0.001 0.000 0.273 83 S C 0.357 174.852 174.600 -0.174 0.000 1.148 83 S CA -0.940 57.023 58.200 -0.395 0.000 0.833 83 S CB 0.784 63.575 63.200 -0.682 0.000 1.130 83 S HN 0.713 nan 8.310 nan 0.000 0.470 84 L N 1.644 122.762 121.223 -0.175 0.000 2.353 84 L HA -0.024 4.315 4.340 -0.001 0.000 0.220 84 L C 1.666 178.550 176.870 0.023 0.000 1.133 84 L CA 1.434 56.250 54.840 -0.040 0.000 0.798 84 L CB -0.456 41.566 42.059 -0.062 0.000 0.922 84 L HN 0.828 nan 8.230 nan 0.000 0.445 85 D N 0.231 120.654 120.400 0.038 0.000 2.338 85 D HA -0.026 4.613 4.640 -0.001 0.000 0.239 85 D C 1.196 177.602 176.300 0.176 0.000 1.095 85 D CA 0.703 54.779 54.000 0.127 0.000 0.888 85 D CB 0.055 40.962 40.800 0.179 0.000 0.899 85 D HN 0.172 nan 8.370 nan 0.000 0.525 86 A N -0.832 122.036 122.820 0.080 0.000 2.979 86 A HA -0.256 4.063 4.320 -0.001 0.000 0.260 86 A C -0.253 177.225 177.584 -0.177 0.000 1.282 86 A CA 1.188 53.210 52.037 -0.025 0.000 0.971 86 A CB -2.805 16.157 19.000 -0.064 0.000 1.124 86 A HN 0.659 nan 8.150 nan 0.000 0.826 87 H N -1.760 117.336 119.070 0.043 0.000 2.621 87 H HA 0.784 5.340 4.556 -0.001 0.000 0.360 87 H C -0.076 175.286 175.328 0.057 0.000 1.163 87 H CA -0.342 55.721 56.048 0.024 0.000 1.194 87 H CB 1.288 31.071 29.762 0.035 0.000 1.649 87 H HN 0.345 nan 8.280 nan 0.000 0.532 88 I N 2.316 122.917 120.570 0.052 0.000 2.378 88 I HA 0.397 4.566 4.170 -0.001 0.000 0.291 88 I C -0.300 175.788 176.117 -0.049 0.000 0.992 88 I CA -0.510 60.789 61.300 -0.003 0.000 1.154 88 I CB 1.220 39.085 38.000 -0.224 0.000 1.315 88 I HN 0.351 nan 8.210 nan 0.000 0.448 89 R N 6.224 126.704 120.500 -0.034 0.000 2.562 89 R HA 0.666 5.006 4.340 -0.001 0.000 0.298 89 R C -1.220 174.805 176.300 -0.457 0.000 0.961 89 R CA -0.904 54.959 56.100 -0.395 0.000 0.881 89 R CB 2.194 32.057 30.300 -0.728 0.000 1.159 89 R HN 0.490 nan 8.270 nan 0.000 0.450 90 L N 2.643 123.540 121.223 -0.544 0.000 2.307 90 L HA 0.456 4.796 4.340 -0.001 0.000 0.282 90 L C -0.964 175.558 176.870 -0.580 0.000 1.051 90 L CA -0.485 54.158 54.840 -0.329 0.000 0.804 90 L CB 0.890 42.875 42.059 -0.124 0.000 1.197 90 L HN 0.456 nan 8.230 nan 0.000 0.431 91 W N 1.689 123.019 121.300 0.051 0.000 2.702 91 W HA 0.306 4.965 4.660 -0.001 0.000 0.331 91 W C -0.227 176.288 176.519 -0.007 0.000 1.049 91 W CA -0.608 56.735 57.345 -0.005 0.000 1.230 91 W CB 1.137 30.601 29.460 0.005 0.000 1.408 91 W HN 0.292 nan 8.180 nan 0.000 0.492 92 D N 2.831 123.317 120.400 0.143 0.000 2.316 92 D HA 0.137 4.777 4.640 -0.001 0.000 0.245 92 D C 0.573 176.897 176.300 0.039 0.000 1.171 92 D CA 0.092 54.127 54.000 0.059 0.000 0.856 92 D CB 1.212 42.002 40.800 -0.018 0.000 1.090 92 D HN 0.483 nan 8.370 nan 0.000 0.476 93 L N 3.116 124.410 121.223 0.119 0.000 2.478 93 L HA -0.003 4.337 4.340 -0.001 0.000 0.223 93 L C 2.479 179.541 176.870 0.320 0.000 1.140 93 L CA 0.739 55.707 54.840 0.213 0.000 0.842 93 L CB -0.233 41.962 42.059 0.227 0.000 0.953 93 L HN 0.504 nan 8.230 nan 0.000 0.452 94 E N 1.597 121.909 120.200 0.187 0.000 2.112 94 E HA -0.176 4.174 4.350 -0.001 0.000 0.190 94 E C 1.513 178.277 176.600 0.274 0.000 0.979 94 E CA 1.404 57.937 56.400 0.221 0.000 0.814 94 E CB -0.440 29.330 29.700 0.116 0.000 0.762 94 E HN 0.714 nan 8.360 nan 0.000 0.460 95 N N -2.128 116.553 118.700 -0.032 0.000 2.159 95 N HA 0.262 5.002 4.740 -0.001 0.000 0.217 95 N C 1.196 175.985 175.510 -1.202 0.000 1.223 95 N CA 0.568 53.438 53.050 -0.301 0.000 0.896 95 N CB 0.569 38.961 38.487 -0.158 0.000 1.064 95 N HN 0.733 nan 8.380 nan 0.000 0.518 96 G N 0.490 108.398 108.800 -1.486 0.000 2.246 96 G HA2 -0.311 3.649 3.960 -0.001 0.000 0.273 96 G HA3 -0.311 3.649 3.960 -0.001 0.000 0.273 96 G C -0.544 173.971 174.900 -0.642 0.000 1.055 96 G CA 0.397 44.509 45.100 -1.646 0.000 0.851 96 G HN 0.489 nan 8.290 nan 0.000 0.500 97 K N -0.596 119.607 120.400 -0.328 0.000 2.267 97 K HA 0.473 4.792 4.320 -0.001 0.000 0.246 97 K C 0.296 176.911 176.600 0.024 0.000 0.954 97 K CA -0.794 55.421 56.287 -0.120 0.000 0.824 97 K CB 1.639 34.051 32.500 -0.147 0.000 1.167 97 K HN 0.228 nan 8.250 nan 0.000 0.431 98 Q N 2.458 122.261 119.800 0.005 0.000 2.313 98 Q HA 0.092 4.432 4.340 -0.001 0.000 0.266 98 Q C 0.341 176.204 176.000 -0.229 0.000 0.989 98 Q CA 0.116 55.767 55.803 -0.253 0.000 0.890 98 Q CB 0.700 29.165 28.738 -0.456 0.000 1.200 98 Q HN 0.630 nan 8.270 nan 0.000 0.396 99 I N 2.944 123.358 120.570 -0.260 0.000 2.296 99 I HA -0.052 4.118 4.170 -0.001 0.000 0.242 99 I C 0.572 176.575 176.117 -0.191 0.000 1.087 99 I CA 0.975 62.172 61.300 -0.171 0.000 1.393 99 I CB 0.032 37.964 38.000 -0.114 0.000 1.093 99 I HN 0.627 nan 8.210 nan 0.000 0.421 100 K N -0.616 119.624 120.400 -0.266 0.000 2.672 100 K HA 0.454 4.774 4.320 -0.001 0.000 0.295 100 K C -1.235 175.187 176.600 -0.296 0.000 1.042 100 K CA -0.749 55.401 56.287 -0.227 0.000 0.869 100 K CB 1.954 34.374 32.500 -0.133 0.000 1.541 100 K HN -0.205 nan 8.250 nan 0.000 0.396 101 S N 0.669 116.242 115.700 -0.212 0.000 2.594 101 S HA 0.597 5.067 4.470 -0.001 0.000 0.296 101 S C -1.135 173.431 174.600 -0.057 0.000 1.124 101 S CA -0.839 57.252 58.200 -0.182 0.000 1.011 101 S CB 0.500 63.570 63.200 -0.216 0.000 1.016 101 S HN 0.484 nan 8.310 nan 0.000 0.485 102 I N 3.292 123.829 120.570 -0.055 0.000 2.389 102 I HA 0.300 4.469 4.170 -0.001 0.000 0.288 102 I C -0.342 175.712 176.117 -0.104 0.000 0.999 102 I CA -0.786 60.462 61.300 -0.087 0.000 1.129 102 I CB 1.603 39.443 38.000 -0.267 0.000 1.288 102 I HN 0.506 nan 8.210 nan 0.000 0.444 103 D N 5.500 125.848 120.400 -0.086 0.000 2.346 103 D HA 0.149 4.788 4.640 -0.001 0.000 0.267 103 D C 0.857 177.049 176.300 -0.181 0.000 1.320 103 D CA 0.223 54.037 54.000 -0.310 0.000 0.951 103 D CB 1.412 42.105 40.800 -0.178 0.000 1.079 103 D HN 0.716 nan 8.370 nan 0.000 0.509 104 A N 3.030 125.708 122.820 -0.237 0.000 1.930 104 A HA 0.401 4.721 4.320 -0.001 0.000 0.215 104 A C 1.214 178.812 177.584 0.022 0.000 1.176 104 A CA 1.172 53.162 52.037 -0.078 0.000 0.632 104 A CB -0.325 18.599 19.000 -0.127 0.000 0.819 104 A HN 0.827 nan 8.150 nan 0.000 0.445 105 G N -2.141 106.621 108.800 -0.063 0.000 2.459 105 G HA2 0.186 4.146 3.960 -0.001 0.000 0.685 105 G HA3 0.186 4.146 3.960 -0.001 0.000 0.685 105 G C -3.474 171.430 174.900 0.007 0.000 1.303 105 G CA -0.586 44.505 45.100 -0.015 0.000 0.907 105 G HN 0.142 nan 8.290 nan 0.000 0.632 106 P HA 0.375 nan 4.420 nan 0.000 0.265 106 P C 0.970 178.248 177.300 -0.037 0.000 1.222 106 P CA 0.869 63.966 63.100 -0.005 0.000 0.767 106 P CB 0.847 32.538 31.700 -0.015 0.000 0.801 107 V N 1.589 121.498 119.914 -0.008 0.000 4.253 107 V HA -0.231 3.888 4.120 -0.001 0.000 0.233 107 V C 0.503 176.693 176.094 0.160 0.000 0.511 107 V CA 1.596 63.904 62.300 0.013 0.000 0.872 107 V CB -1.996 29.653 31.823 -0.290 0.000 0.899 107 V HN 0.629 nan 8.190 nan 0.000 1.196 108 D N 0.527 121.032 120.400 0.175 0.000 2.525 108 D HA 0.603 5.242 4.640 -0.001 0.000 0.229 108 D C 0.671 177.067 176.300 0.159 0.000 1.202 108 D CA 1.069 55.174 54.000 0.174 0.000 0.828 108 D CB 1.095 41.978 40.800 0.139 0.000 1.008 108 D HN 0.865 nan 8.370 nan 0.000 0.493 109 A N 0.273 123.215 122.820 0.204 0.000 2.741 109 A HA 0.248 4.567 4.320 -0.001 0.000 0.298 109 A C -0.336 177.428 177.584 0.301 0.000 1.153 109 A CA -0.837 51.310 52.037 0.184 0.000 0.816 109 A CB 0.140 19.178 19.000 0.062 0.000 1.396 109 A HN 0.210 nan 8.150 nan 0.000 0.407 110 W N 2.334 123.711 121.300 0.128 0.000 3.942 110 W HA 0.152 4.811 4.660 -0.001 0.000 0.234 110 W C 0.331 176.933 176.519 0.139 0.000 2.184 110 W CA 1.379 58.835 57.345 0.185 0.000 2.184 110 W CB 0.080 29.728 29.460 0.313 0.000 1.620 110 W HN 0.606 nan 8.180 nan 0.000 0.510 111 T N 1.433 116.170 114.554 0.306 0.000 2.882 111 T HA 0.572 4.921 4.350 -0.001 0.000 0.287 111 T C -0.459 174.316 174.700 0.125 0.000 0.992 111 T CA -0.519 61.673 62.100 0.153 0.000 1.076 111 T CB 2.071 71.070 68.868 0.218 0.000 0.961 111 T HN 0.045 nan 8.240 nan 0.000 0.490 112 L N 1.669 122.938 121.223 0.077 0.000 2.325 112 L HA 0.760 5.100 4.340 -0.001 0.000 0.278 112 L C -0.104 176.816 176.870 0.084 0.000 1.023 112 L CA -1.099 53.768 54.840 0.045 0.000 0.811 112 L CB 1.727 43.773 42.059 -0.022 0.000 1.249 112 L HN 0.987 nan 8.230 nan 0.000 0.431 113 A N 2.729 125.612 122.820 0.104 0.000 2.437 113 A HA 0.630 4.950 4.320 -0.001 0.000 0.293 113 A C -1.135 176.628 177.584 0.297 0.000 1.038 113 A CA -0.494 51.681 52.037 0.230 0.000 0.708 113 A CB 0.815 20.009 19.000 0.323 0.000 1.251 113 A HN 0.425 nan 8.150 nan 0.000 0.409 114 F N 2.159 122.287 119.950 0.296 0.000 2.518 114 F HA 0.307 4.834 4.527 0.000 0.000 0.359 114 F C 1.677 177.497 175.800 0.033 0.000 1.118 114 F CA 0.945 59.062 58.000 0.195 0.000 1.287 114 F CB 0.949 40.027 39.000 0.131 0.000 1.132 114 F HN 0.656 nan 8.300 nan 0.000 0.587 115 S N 3.294 118.940 115.700 -0.091 0.000 2.589 115 S HA 0.157 4.627 4.470 -0.001 0.000 0.265 115 S C -1.842 172.635 174.600 -0.206 0.000 1.342 115 S CA -1.042 56.705 58.200 -0.755 0.000 1.005 115 S CB 0.613 63.466 63.200 -0.578 0.000 0.909 115 S HN 0.399 nan 8.310 nan 0.000 0.555 116 P HA -0.145 nan 4.420 nan 0.000 0.216 116 P C 0.820 178.102 177.300 -0.031 0.000 1.150 116 P CA 1.629 64.698 63.100 -0.050 0.000 0.843 116 P CB -0.163 31.510 31.700 -0.045 0.000 0.787 117 D N -2.587 117.794 120.400 -0.031 0.000 2.339 117 D HA 0.019 4.659 4.640 -0.001 0.000 0.217 117 D C 0.313 176.602 176.300 -0.019 0.000 1.050 117 D CA 0.292 54.282 54.000 -0.016 0.000 0.856 117 D CB -0.734 40.067 40.800 0.003 0.000 0.922 117 D HN -0.084 nan 8.370 nan 0.000 0.518 118 S N -2.360 113.344 115.700 0.006 0.000 3.380 118 S HA -0.292 4.177 4.470 -0.001 0.000 0.300 118 S C 1.508 176.139 174.600 0.052 0.000 1.255 118 S CA 1.190 59.408 58.200 0.030 0.000 0.963 118 S CB -2.371 60.719 63.200 -0.183 0.000 1.106 118 S HN 0.768 nan 8.310 nan 0.000 0.629 119 Q N -1.255 118.539 119.800 -0.009 0.000 2.311 119 Q HA 0.293 4.632 4.340 -0.001 0.000 0.203 119 Q C 0.486 176.279 176.000 -0.344 0.000 0.954 119 Q CA 1.342 57.018 55.803 -0.211 0.000 0.885 119 Q CB -0.156 28.380 28.738 -0.338 0.000 0.963 119 Q HN 0.784 nan 8.270 nan 0.000 0.471 120 Y N -2.216 118.178 120.300 0.157 0.000 2.536 120 Y HA 0.658 5.207 4.550 -0.001 0.000 0.347 120 Y C -0.768 175.256 175.900 0.206 0.000 1.000 120 Y CA -2.046 56.156 58.100 0.171 0.000 1.051 120 Y CB 2.192 40.739 38.460 0.146 0.000 1.259 120 Y HN 0.167 nan 8.280 nan 0.000 0.468 121 L N 2.243 123.677 121.223 0.352 0.000 2.372 121 L HA 0.822 5.162 4.340 -0.001 0.000 0.274 121 L C -0.658 176.361 176.870 0.248 0.000 0.988 121 L CA -0.754 54.185 54.840 0.164 0.000 0.833 121 L CB 1.046 43.085 42.059 -0.034 0.000 1.236 121 L HN 0.727 nan 8.230 nan 0.000 0.410 122 A N 2.825 125.801 122.820 0.260 0.000 2.310 122 A HA 0.799 5.119 4.320 -0.001 0.000 0.299 122 A C -0.222 177.428 177.584 0.109 0.000 1.147 122 A CA -0.282 51.848 52.037 0.154 0.000 0.818 122 A CB 0.937 19.955 19.000 0.030 0.000 1.096 122 A HN 0.644 nan 8.150 nan 0.000 0.495 123 T N 0.814 115.433 114.554 0.109 0.000 2.952 123 T HA 0.604 4.953 4.350 -0.001 0.000 0.305 123 T C 0.038 174.802 174.700 0.107 0.000 1.064 123 T CA 0.212 62.387 62.100 0.126 0.000 1.008 123 T CB 1.137 70.103 68.868 0.163 0.000 1.078 123 T HN 1.246 nan 8.240 nan 0.000 0.459 124 G N 2.339 111.228 108.800 0.149 0.000 2.377 124 G HA2 0.574 4.533 3.960 -0.001 0.000 0.299 124 G HA3 0.574 4.533 3.960 -0.001 0.000 0.299 124 G C 0.134 175.122 174.900 0.147 0.000 1.150 124 G CA -0.318 44.863 45.100 0.136 0.000 0.847 124 G HN 0.927 nan 8.290 nan 0.000 0.501 125 T N -1.620 112.944 114.554 0.017 0.000 2.949 125 T HA 0.354 4.703 4.350 -0.001 0.000 0.287 125 T C 1.283 175.750 174.700 -0.388 0.000 1.034 125 T CA -0.457 61.590 62.100 -0.087 0.000 1.018 125 T CB 1.536 70.337 68.868 -0.111 0.000 1.135 125 T HN 0.745 nan 8.240 nan 0.000 0.532 126 H N -0.189 118.444 119.070 -0.729 0.000 2.529 126 H HA 0.136 4.691 4.556 -0.001 0.000 0.277 126 H C 1.702 176.718 175.328 -0.521 0.000 0.999 126 H CA 1.215 56.533 56.048 -1.218 0.000 1.256 126 H CB -0.779 28.314 29.762 -1.116 0.000 1.402 126 H HN 0.549 nan 8.280 nan 0.000 0.566 127 V N 0.693 120.113 119.914 -0.824 0.000 3.646 127 V HA 0.355 4.475 4.120 -0.001 0.000 0.277 127 V C 1.854 177.783 176.094 -0.275 0.000 1.274 127 V CA 0.771 62.734 62.300 -0.561 0.000 1.164 127 V CB -0.752 30.754 31.823 -0.528 0.000 0.926 127 V HN 0.653 nan 8.190 nan 0.000 0.442 128 G N -0.108 108.561 108.800 -0.218 0.000 2.141 128 G HA2 -0.188 3.772 3.960 -0.001 0.000 0.242 128 G HA3 -0.188 3.772 3.960 -0.001 0.000 0.242 128 G C 0.163 175.024 174.900 -0.066 0.000 0.982 128 G CA 0.306 45.347 45.100 -0.098 0.000 0.662 128 G HN 0.649 nan 8.290 nan 0.000 0.527 129 K N -0.463 119.872 120.400 -0.108 0.000 2.221 129 K HA 0.704 5.023 4.320 -0.001 0.000 0.243 129 K C -0.344 176.194 176.600 -0.103 0.000 0.968 129 K CA -0.937 55.286 56.287 -0.106 0.000 0.846 129 K CB 2.794 35.217 32.500 -0.128 0.000 1.141 129 K HN 0.022 nan 8.250 nan 0.000 0.434 130 V N 2.788 122.602 119.914 -0.167 0.000 2.357 130 V HA 0.194 4.314 4.120 -0.001 0.000 0.284 130 V C -0.565 175.396 176.094 -0.221 0.000 1.018 130 V CA -1.031 61.167 62.300 -0.169 0.000 0.841 130 V CB 1.055 32.739 31.823 -0.231 0.000 0.991 130 V HN 0.648 nan 8.190 nan 0.000 0.437 131 N N 4.806 123.428 118.700 -0.130 0.000 2.455 131 N HA 0.468 5.208 4.740 -0.001 0.000 0.280 131 N C -0.747 174.635 175.510 -0.213 0.000 1.055 131 N CA -0.450 52.475 53.050 -0.209 0.000 0.961 131 N CB 1.798 40.243 38.487 -0.070 0.000 1.121 131 N HN 0.412 nan 8.380 nan 0.000 0.476 132 I N 3.507 123.799 120.570 -0.465 0.000 2.330 132 I HA 0.347 4.517 4.170 -0.001 0.000 0.289 132 I C -0.201 175.722 176.117 -0.323 0.000 1.001 132 I CA -0.457 60.620 61.300 -0.371 0.000 1.193 132 I CB -0.163 37.323 38.000 -0.857 0.000 1.345 132 I HN 0.231 nan 8.210 nan 0.000 0.461 133 F N 3.003 122.982 119.950 0.047 0.000 2.458 133 F HA 0.612 5.139 4.527 -0.001 0.000 0.330 133 F C 1.178 177.110 175.800 0.221 0.000 1.082 133 F CA -0.591 57.472 58.000 0.105 0.000 0.995 133 F CB 1.757 40.784 39.000 0.044 0.000 1.170 133 F HN 0.484 nan 8.300 nan 0.000 0.478 134 G N 1.360 110.362 108.800 0.337 0.000 2.370 134 G HA2 0.383 4.343 3.960 -0.001 0.000 0.272 134 G HA3 0.383 4.343 3.960 -0.001 0.000 0.272 134 G C 0.616 175.577 174.900 0.103 0.000 1.208 134 G CA -0.533 44.645 45.100 0.131 0.000 0.856 134 G HN 0.587 nan 8.290 nan 0.000 0.500 135 V N 1.996 121.934 119.914 0.040 0.000 2.295 135 V HA -0.181 3.939 4.120 -0.001 0.000 0.246 135 V C 2.984 179.100 176.094 0.036 0.000 1.049 135 V CA 2.466 64.816 62.300 0.084 0.000 1.024 135 V CB -0.588 31.313 31.823 0.130 0.000 0.648 135 V HN 0.893 nan 8.190 nan 0.000 0.447 136 E N 0.392 120.588 120.200 -0.007 0.000 2.158 136 E HA -0.139 4.211 4.350 -0.001 0.000 0.191 136 E C 2.250 178.852 176.600 0.003 0.000 0.982 136 E CA 1.220 57.614 56.400 -0.010 0.000 0.823 136 E CB -0.783 28.899 29.700 -0.029 0.000 0.766 136 E HN 0.884 nan 8.360 nan 0.000 0.468 137 S N -0.041 115.669 115.700 0.016 0.000 2.377 137 S HA 0.280 4.750 4.470 -0.001 0.000 0.223 137 S C 2.284 176.918 174.600 0.056 0.000 1.030 137 S CA 0.889 59.111 58.200 0.037 0.000 0.970 137 S CB -0.554 62.678 63.200 0.053 0.000 0.830 137 S HN 1.556 nan 8.310 nan 0.000 0.473 138 G N 0.156 109.006 108.800 0.084 0.000 2.143 138 G HA2 -0.194 3.765 3.960 -0.001 0.000 0.249 138 G HA3 -0.194 3.765 3.960 -0.001 0.000 0.249 138 G C 0.015 175.023 174.900 0.179 0.000 0.981 138 G CA 0.387 45.545 45.100 0.097 0.000 0.665 138 G HN 0.734 nan 8.290 nan 0.000 0.528 139 K N -0.466 120.065 120.400 0.219 0.000 2.328 139 K HA 0.603 4.922 4.320 -0.001 0.000 0.246 139 K C 0.313 177.035 176.600 0.203 0.000 0.955 139 K CA -0.621 55.805 56.287 0.231 0.000 0.817 139 K CB 1.877 34.446 32.500 0.115 0.000 1.208 139 K HN 0.467 nan 8.250 nan 0.000 0.432 140 K N 2.100 122.488 120.400 -0.020 0.000 2.395 140 K HA -0.044 4.276 4.320 -0.001 0.000 0.283 140 K C 0.390 176.862 176.600 -0.213 0.000 1.068 140 K CA 0.488 56.423 56.287 -0.587 0.000 1.039 140 K CB 0.332 32.480 32.500 -0.587 0.000 0.924 140 K HN 0.492 nan 8.250 nan 0.000 0.468 141 E N 3.386 123.506 120.200 -0.134 0.000 2.162 141 E HA -0.007 4.343 4.350 -0.001 0.000 0.193 141 E C -0.012 176.696 176.600 0.180 0.000 0.953 141 E CA 0.876 57.341 56.400 0.108 0.000 0.849 141 E CB 0.145 30.053 29.700 0.347 0.000 0.810 141 E HN 0.705 nan 8.360 nan 0.000 0.470 142 Y N -2.455 117.744 120.300 -0.167 0.000 2.744 142 Y HA 0.654 5.204 4.550 -0.001 0.000 0.330 142 Y C -0.671 175.094 175.900 -0.225 0.000 1.263 142 Y CA -1.299 56.694 58.100 -0.178 0.000 1.065 142 Y CB 1.287 39.654 38.460 -0.155 0.000 1.306 142 Y HN -0.234 nan 8.280 nan 0.000 0.459 143 S N 0.669 116.282 115.700 -0.145 0.000 2.540 143 S HA 0.719 5.189 4.470 -0.001 0.000 0.275 143 S C -1.801 172.660 174.600 -0.231 0.000 1.123 143 S CA -0.744 57.302 58.200 -0.257 0.000 0.907 143 S CB 1.052 64.140 63.200 -0.185 0.000 1.081 143 S HN 0.713 nan 8.310 nan 0.000 0.476 144 L N 3.044 124.032 121.223 -0.393 0.000 2.317 144 L HA 0.608 4.947 4.340 -0.001 0.000 0.281 144 L C -0.844 175.798 176.870 -0.379 0.000 1.024 144 L CA -0.794 53.678 54.840 -0.613 0.000 0.810 144 L CB 1.604 42.859 42.059 -1.340 0.000 1.240 144 L HN 0.573 nan 8.230 nan 0.000 0.427 145 D N 0.362 120.693 120.400 -0.115 0.000 2.471 145 D HA 0.184 4.824 4.640 -0.001 0.000 0.245 145 D C 0.814 177.282 176.300 0.279 0.000 1.116 145 D CA -0.352 53.685 54.000 0.061 0.000 0.853 145 D CB 1.731 42.547 40.800 0.027 0.000 1.123 145 D HN 0.608 nan 8.370 nan 0.000 0.540 146 T N -0.344 114.362 114.554 0.253 0.000 3.113 146 T HA -0.017 4.333 4.350 -0.001 0.000 0.256 146 T C 1.045 175.784 174.700 0.065 0.000 1.131 146 T CA -0.157 62.058 62.100 0.191 0.000 1.074 146 T CB -0.155 68.802 68.868 0.148 0.000 0.944 146 T HN 0.314 nan 8.240 nan 0.000 0.516 147 R N -0.186 120.340 120.500 0.042 0.000 3.516 147 R HA -0.101 4.238 4.340 -0.001 0.000 0.271 147 R C 0.850 177.146 176.300 -0.006 0.000 1.098 147 R CA 0.772 56.876 56.100 0.006 0.000 0.732 147 R CB -2.560 27.743 30.300 0.005 0.000 1.152 147 R HN 1.060 nan 8.270 nan 0.000 0.455 148 G N -1.586 107.209 108.800 -0.008 0.000 3.259 148 G HA2 0.654 4.613 3.960 -0.001 0.000 0.178 148 G HA3 0.654 4.613 3.960 -0.001 0.000 0.178 148 G C -0.646 174.242 174.900 -0.020 0.000 1.129 148 G CA -0.615 44.479 45.100 -0.011 0.000 0.816 148 G HN 0.245 nan 8.290 nan 0.000 0.634 149 K N -0.824 119.573 120.400 -0.005 0.000 2.303 149 K HA 0.430 4.750 4.320 -0.001 0.000 0.233 149 K C -0.989 175.637 176.600 0.044 0.000 1.046 149 K CA -0.869 55.425 56.287 0.013 0.000 0.895 149 K CB 1.654 34.170 32.500 0.026 0.000 1.220 149 K HN 0.213 nan 8.250 nan 0.000 0.470 150 F N 2.034 121.939 119.950 -0.075 0.000 2.500 150 F HA -0.126 4.401 4.527 -0.001 0.000 0.409 150 F C 0.306 176.041 175.800 -0.108 0.000 0.982 150 F CA 0.516 58.454 58.000 -0.103 0.000 1.163 150 F CB -0.169 38.736 39.000 -0.158 0.000 0.942 150 F HN 0.213 nan 8.300 nan 0.000 0.535 151 I N 8.493 129.200 120.570 0.229 0.000 2.297 151 I HA 0.048 4.218 4.170 -0.001 0.000 0.291 151 I C 0.659 176.929 176.117 0.254 0.000 1.033 151 I CA -0.150 61.255 61.300 0.175 0.000 1.253 151 I CB 0.905 38.964 38.000 0.098 0.000 1.396 151 I HN 0.623 nan 8.210 nan 0.000 0.476 152 L N 5.469 126.779 121.223 0.146 0.000 2.585 152 L HA 0.175 4.514 4.340 -0.001 0.000 0.226 152 L C 0.319 177.351 176.870 0.270 0.000 1.113 152 L CA 0.212 55.133 54.840 0.135 0.000 0.876 152 L CB -0.056 41.977 42.059 -0.044 0.000 1.072 152 L HN 0.705 nan 8.230 nan 0.000 0.468 153 S N 0.108 115.924 115.700 0.193 0.000 2.543 153 S HA 0.717 5.187 4.470 -0.001 0.000 0.274 153 S C -0.783 173.889 174.600 0.119 0.000 1.149 153 S CA -0.931 57.369 58.200 0.167 0.000 0.866 153 S CB 1.958 65.228 63.200 0.117 0.000 1.111 153 S HN 0.148 nan 8.310 nan 0.000 0.457 154 I N -1.760 118.876 120.570 0.110 0.000 3.095 154 I HA 1.039 5.209 4.170 -0.001 0.000 0.310 154 I C -0.871 175.294 176.117 0.080 0.000 1.196 154 I CA -1.454 59.886 61.300 0.066 0.000 0.985 154 I CB 1.785 39.798 38.000 0.022 0.000 1.250 154 I HN 1.140 nan 8.210 nan 0.000 0.446 155 A N 2.190 125.055 122.820 0.075 0.000 2.540 155 A HA 0.717 5.037 4.320 -0.001 0.000 0.297 155 A C -2.019 175.714 177.584 0.249 0.000 1.056 155 A CA -0.410 51.744 52.037 0.196 0.000 0.700 155 A CB 0.955 20.100 19.000 0.242 0.000 1.280 155 A HN 0.621 nan 8.150 nan 0.000 0.398 156 Y N 1.517 122.015 120.300 0.331 0.000 2.310 156 Y HA 0.448 4.999 4.550 0.001 0.000 0.326 156 Y C 1.392 177.403 175.900 0.183 0.000 1.151 156 Y CA 0.352 58.594 58.100 0.236 0.000 1.195 156 Y CB 1.569 40.129 38.460 0.166 0.000 1.210 156 Y HN 0.740 nan 8.280 nan 0.000 0.483 157 S N 3.436 119.084 115.700 -0.086 0.000 2.548 157 S HA 0.168 4.638 4.470 -0.001 0.000 0.277 157 S C -2.079 172.470 174.600 -0.085 0.000 1.315 157 S CA -1.170 56.737 58.200 -0.488 0.000 1.050 157 S CB 1.351 63.965 63.200 -0.975 0.000 0.918 157 S HN 0.453 nan 8.310 nan 0.000 0.497 158 P HA -0.194 nan 4.420 nan 0.000 0.216 158 P C 1.049 178.326 177.300 -0.039 0.000 1.154 158 P CA 1.650 64.755 63.100 0.008 0.000 0.865 158 P CB -0.135 31.577 31.700 0.020 0.000 0.789 159 D N -1.463 118.886 120.400 -0.084 0.000 2.378 159 D HA -0.037 4.603 4.640 -0.001 0.000 0.222 159 D C 1.372 177.602 176.300 -0.117 0.000 0.980 159 D CA 1.150 55.092 54.000 -0.096 0.000 0.907 159 D CB -1.239 39.492 40.800 -0.114 0.000 0.899 159 D HN 0.263 nan 8.370 nan 0.000 0.527 160 G N 0.362 109.094 108.800 -0.113 0.000 2.143 160 G HA2 -0.364 3.596 3.960 -0.001 0.000 0.248 160 G HA3 -0.364 3.596 3.960 -0.001 0.000 0.248 160 G C 0.961 175.773 174.900 -0.146 0.000 0.991 160 G CA 0.541 45.590 45.100 -0.086 0.000 0.689 160 G HN 0.479 nan 8.290 nan 0.000 0.522 161 K N -1.557 118.652 120.400 -0.318 0.000 2.242 161 K HA 0.264 4.584 4.320 -0.001 0.000 0.200 161 K C 0.196 176.402 176.600 -0.656 0.000 1.050 161 K CA 0.808 56.721 56.287 -0.624 0.000 0.981 161 K CB 0.399 32.251 32.500 -1.080 0.000 0.795 161 K HN 0.459 nan 8.250 nan 0.000 0.477 162 Y N -0.223 120.054 120.300 -0.039 0.000 2.553 162 Y HA 0.464 5.015 4.550 0.001 0.000 0.347 162 Y C -0.782 175.172 175.900 0.089 0.000 1.019 162 Y CA -1.262 56.849 58.100 0.020 0.000 1.032 162 Y CB 1.458 39.898 38.460 -0.033 0.000 1.284 162 Y HN -0.205 nan 8.280 nan 0.000 0.466 163 L N 1.975 123.414 121.223 0.359 0.000 2.362 163 L HA 0.982 5.321 4.340 -0.001 0.000 0.275 163 L C -1.016 176.073 176.870 0.364 0.000 0.998 163 L CA -0.612 54.370 54.840 0.238 0.000 0.820 163 L CB 1.371 43.411 42.059 -0.032 0.000 1.270 163 L HN 0.826 nan 8.230 nan 0.000 0.415 164 A N 2.835 125.861 122.820 0.345 0.000 2.350 164 A HA 0.836 5.155 4.320 -0.001 0.000 0.324 164 A C -0.683 176.975 177.584 0.123 0.000 1.118 164 A CA -0.332 51.833 52.037 0.214 0.000 0.783 164 A CB 1.601 20.647 19.000 0.077 0.000 1.236 164 A HN 0.715 nan 8.150 nan 0.000 0.457 165 S N 0.526 116.291 115.700 0.107 0.000 2.566 165 S HA 0.853 5.323 4.470 -0.001 0.000 0.298 165 S C -0.118 174.496 174.600 0.023 0.000 1.083 165 S CA -0.194 58.055 58.200 0.082 0.000 0.978 165 S CB 1.785 65.068 63.200 0.138 0.000 1.073 165 S HN 1.654 nan 8.310 nan 0.000 0.491 166 G N 0.125 108.940 108.800 0.024 0.000 2.544 166 G HA2 0.698 4.657 3.960 -0.001 0.000 0.313 166 G HA3 0.698 4.657 3.960 -0.001 0.000 0.313 166 G C -0.464 174.443 174.900 0.011 0.000 1.316 166 G CA -0.723 44.373 45.100 -0.006 0.000 0.944 166 G HN 1.094 nan 8.290 nan 0.000 0.489 167 A N 2.157 124.971 122.820 -0.010 0.000 2.269 167 A HA 0.664 4.984 4.320 -0.001 0.000 0.327 167 A C 1.212 178.771 177.584 -0.041 0.000 1.112 167 A CA -0.841 51.195 52.037 -0.001 0.000 0.865 167 A CB 1.018 20.018 19.000 0.001 0.000 1.227 167 A HN 0.866 nan 8.150 nan 0.000 0.498 168 I N -0.382 120.163 120.570 -0.042 0.000 2.546 168 I HA -0.110 4.060 4.170 -0.001 0.000 0.255 168 I C 1.132 177.189 176.117 -0.100 0.000 1.163 168 I CA 1.714 62.947 61.300 -0.112 0.000 1.457 168 I CB 0.002 37.925 38.000 -0.130 0.000 1.092 168 I HN 0.794 nan 8.210 nan 0.000 0.434 169 D N -0.141 120.224 120.400 -0.059 0.000 2.336 169 D HA 0.093 4.733 4.640 -0.001 0.000 0.228 169 D C 1.366 177.632 176.300 -0.056 0.000 1.120 169 D CA 0.649 54.616 54.000 -0.055 0.000 0.839 169 D CB 0.140 40.920 40.800 -0.034 0.000 0.932 169 D HN 0.388 nan 8.370 nan 0.000 0.509 170 G N 0.542 109.303 108.800 -0.065 0.000 2.159 170 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.256 170 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.256 170 G C 0.112 174.978 174.900 -0.057 0.000 0.977 170 G CA 0.077 45.140 45.100 -0.061 0.000 0.652 170 G HN 0.357 nan 8.290 nan 0.000 0.531 171 I N 1.279 121.816 120.570 -0.054 0.000 2.474 171 I HA 0.426 4.595 4.170 -0.001 0.000 0.287 171 I C 0.948 177.018 176.117 -0.078 0.000 1.048 171 I CA -0.771 60.491 61.300 -0.064 0.000 1.383 171 I CB 0.940 38.910 38.000 -0.051 0.000 1.412 171 I HN 0.042 nan 8.210 nan 0.000 0.531 172 I N 6.602 127.099 120.570 -0.122 0.000 2.404 172 I HA 0.336 4.506 4.170 -0.001 0.000 0.293 172 I C -0.076 175.946 176.117 -0.159 0.000 0.992 172 I CA -0.562 60.646 61.300 -0.153 0.000 1.149 172 I CB 1.435 39.275 38.000 -0.268 0.000 1.315 172 I HN 0.500 nan 8.210 nan 0.000 0.446 173 N N 6.949 125.575 118.700 -0.125 0.000 2.258 173 N HA 0.492 5.232 4.740 -0.001 0.000 0.299 173 N C -1.214 174.198 175.510 -0.163 0.000 1.047 173 N CA -0.608 52.322 53.050 -0.201 0.000 0.814 173 N CB 2.937 41.266 38.487 -0.264 0.000 1.413 173 N HN 0.282 nan 8.380 nan 0.000 0.478 174 I N 2.669 123.110 120.570 -0.214 0.000 2.355 174 I HA 0.400 4.569 4.170 -0.001 0.000 0.288 174 I C -0.322 175.701 176.117 -0.157 0.000 0.999 174 I CA -0.436 60.824 61.300 -0.068 0.000 1.163 174 I CB -0.228 37.747 38.000 -0.041 0.000 1.316 174 I HN 0.313 nan 8.210 nan 0.000 0.454 175 F N 3.304 123.317 119.950 0.104 0.000 2.425 175 F HA 0.287 4.813 4.527 -0.001 0.000 0.331 175 F C 0.897 176.824 175.800 0.211 0.000 1.085 175 F CA -0.613 57.452 58.000 0.108 0.000 1.028 175 F CB 1.018 40.066 39.000 0.079 0.000 1.177 175 F HN 0.355 nan 8.300 nan 0.000 0.487 176 D N 2.468 123.087 120.400 0.365 0.000 2.352 176 D HA 0.210 4.850 4.640 -0.001 0.000 0.245 176 D C 1.137 177.571 176.300 0.223 0.000 1.224 176 D CA 0.113 54.287 54.000 0.291 0.000 0.879 176 D CB 0.836 41.747 40.800 0.185 0.000 1.057 176 D HN 0.537 nan 8.370 nan 0.000 0.491 177 I N 3.368 124.050 120.570 0.186 0.000 2.361 177 I HA -0.125 4.045 4.170 -0.001 0.000 0.251 177 I C 2.111 178.274 176.117 0.077 0.000 1.133 177 I CA 2.073 63.474 61.300 0.168 0.000 1.413 177 I CB -1.208 36.900 38.000 0.180 0.000 1.073 177 I HN 0.631 nan 8.210 nan 0.000 0.424 178 A N -0.698 122.134 122.820 0.019 0.000 2.169 178 A HA 0.316 4.635 4.320 -0.001 0.000 0.212 178 A C 2.211 179.765 177.584 -0.049 0.000 1.153 178 A CA 2.069 54.085 52.037 -0.036 0.000 0.756 178 A CB -0.921 18.054 19.000 -0.041 0.000 0.813 178 A HN 0.996 nan 8.150 nan 0.000 0.471 179 T N -4.046 110.504 114.554 -0.006 0.000 2.954 179 T HA 0.430 4.780 4.350 -0.001 0.000 0.252 179 T C 1.700 176.408 174.700 0.014 0.000 0.983 179 T CA 1.019 63.115 62.100 -0.007 0.000 0.941 179 T CB 0.098 68.977 68.868 0.019 0.000 1.141 179 T HN 1.579 nan 8.240 nan 0.000 0.500 180 G N 0.384 109.230 108.800 0.077 0.000 2.176 180 G HA2 0.247 4.207 3.960 -0.001 0.000 0.253 180 G HA3 0.247 4.207 3.960 -0.001 0.000 0.253 180 G C 0.419 175.454 174.900 0.225 0.000 0.979 180 G CA 1.039 46.217 45.100 0.129 0.000 0.641 180 G HN 1.292 nan 8.290 nan 0.000 0.530 181 K N -0.023 120.499 120.400 0.204 0.000 2.144 181 K HA 0.821 5.140 4.320 -0.001 0.000 0.270 181 K C 0.265 176.991 176.600 0.211 0.000 1.005 181 K CA -0.252 56.141 56.287 0.176 0.000 0.932 181 K CB 1.064 33.606 32.500 0.070 0.000 1.021 181 K HN 1.109 nan 8.250 nan 0.000 0.462 182 L N 2.836 124.095 121.223 0.060 0.000 2.410 182 L HA 0.243 4.583 4.340 -0.001 0.000 0.273 182 L C 0.936 177.653 176.870 -0.254 0.000 1.144 182 L CA 0.029 54.669 54.840 -0.333 0.000 0.863 182 L CB 0.252 42.087 42.059 -0.373 0.000 1.140 182 L HN 0.810 nan 8.230 nan 0.000 0.463 183 L N 3.740 124.771 121.223 -0.319 0.000 2.286 183 L HA 0.228 4.567 4.340 -0.001 0.000 0.203 183 L C -0.038 176.414 176.870 -0.697 0.000 1.068 183 L CA -0.027 54.565 54.840 -0.414 0.000 0.811 183 L CB 0.020 41.891 42.059 -0.314 0.000 0.989 183 L HN 0.657 nan 8.230 nan 0.000 0.467 184 H N -2.023 116.920 119.070 -0.210 0.000 3.012 184 H HA 0.406 4.962 4.556 -0.001 0.000 0.367 184 H C -1.125 174.066 175.328 -0.228 0.000 1.211 184 H CA -0.526 55.409 56.048 -0.188 0.000 1.139 184 H CB 2.011 31.671 29.762 -0.171 0.000 1.838 184 H HN -0.288 nan 8.280 nan 0.000 0.550 185 T N 3.097 117.626 114.554 -0.042 0.000 2.890 185 T HA 0.368 4.717 4.350 -0.001 0.000 0.295 185 T C -0.714 173.933 174.700 -0.089 0.000 0.993 185 T CA -0.729 61.310 62.100 -0.101 0.000 0.979 185 T CB 0.441 69.249 68.868 -0.100 0.000 0.967 185 T HN 0.238 nan 8.240 nan 0.000 0.441 186 L N 2.898 124.037 121.223 -0.140 0.000 2.272 186 L HA 0.548 4.887 4.340 -0.001 0.000 0.289 186 L C 1.718 178.528 176.870 -0.100 0.000 1.032 186 L CA -0.690 54.063 54.840 -0.145 0.000 0.810 186 L CB 0.872 42.748 42.059 -0.306 0.000 1.205 186 L HN 0.868 nan 8.230 nan 0.000 0.422 187 E N 3.357 123.524 120.200 -0.055 0.000 2.047 187 E HA 0.045 4.395 4.350 -0.001 0.000 0.191 187 E C 1.552 178.135 176.600 -0.028 0.000 0.987 187 E CA 1.180 57.557 56.400 -0.039 0.000 0.799 187 E CB -0.749 28.936 29.700 -0.026 0.000 0.752 187 E HN 1.022 nan 8.360 nan 0.000 0.449 188 G N -0.174 108.628 108.800 0.004 0.000 2.685 188 G HA2 -0.273 3.687 3.960 -0.001 0.000 0.329 188 G HA3 -0.273 3.687 3.960 -0.001 0.000 0.329 188 G C 1.084 175.990 174.900 0.011 0.000 1.271 188 G CA 2.565 47.696 45.100 0.051 0.000 1.003 188 G HN 1.849 nan 8.290 nan 0.000 0.549 189 H N -0.991 118.086 119.070 0.010 0.000 2.654 189 H HA 0.756 5.311 4.556 -0.001 0.000 0.376 189 H C 1.568 176.882 175.328 -0.024 0.000 1.503 189 H CA 1.623 57.666 56.048 -0.008 0.000 1.464 189 H CB 0.338 30.098 29.762 -0.005 0.000 1.565 189 H HN 1.917 nan 8.280 nan 0.000 0.614 190 A N -0.251 122.553 122.820 -0.026 0.000 2.551 190 A HA 0.381 4.701 4.320 -0.001 0.000 0.252 190 A C 0.597 178.149 177.584 -0.053 0.000 1.199 190 A CA 0.020 52.036 52.037 -0.034 0.000 0.972 190 A CB 0.281 19.267 19.000 -0.025 0.000 1.153 190 A HN 0.626 nan 8.150 nan 0.000 0.559 191 M N 0.437 119.997 119.600 -0.066 0.000 2.573 191 M HA 0.386 4.865 4.480 -0.001 0.000 0.309 191 M C -2.672 173.533 176.300 -0.159 0.000 1.202 191 M CA -2.371 52.856 55.300 -0.121 0.000 0.975 191 M CB 0.256 32.780 32.600 -0.128 0.000 1.600 191 M HN -0.190 nan 8.290 nan 0.000 0.479 192 P HA 0.069 nan 4.420 nan 0.000 0.264 192 P C -0.810 176.366 177.300 -0.207 0.000 1.179 192 P CA 0.578 63.526 63.100 -0.253 0.000 0.763 192 P CB 0.182 31.643 31.700 -0.398 0.000 0.806 193 I N 3.860 124.349 120.570 -0.135 0.000 2.428 193 I HA 0.265 4.434 4.170 -0.001 0.000 0.279 193 I C 1.305 177.391 176.117 -0.052 0.000 1.040 193 I CA -0.283 60.966 61.300 -0.084 0.000 1.171 193 I CB 0.923 38.889 38.000 -0.056 0.000 1.312 193 I HN 0.224 nan 8.210 nan 0.000 0.470 194 R N 2.289 122.759 120.500 -0.049 0.000 2.310 194 R HA 0.176 4.516 4.340 -0.001 0.000 0.202 194 R C 0.295 176.643 176.300 0.080 0.000 0.933 194 R CA 0.155 56.270 56.100 0.025 0.000 1.054 194 R CB 0.353 30.666 30.300 0.021 0.000 0.985 194 R HN 0.500 nan 8.270 nan 0.000 0.489 195 S N 0.182 115.911 115.700 0.049 0.000 2.542 195 S HA 0.492 4.961 4.470 -0.001 0.000 0.276 195 S C -2.014 172.605 174.600 0.031 0.000 1.148 195 S CA -0.952 57.290 58.200 0.069 0.000 0.886 195 S CB 0.847 64.098 63.200 0.085 0.000 1.109 195 S HN 0.092 nan 8.310 nan 0.000 0.458 196 L N 1.121 122.362 121.223 0.031 0.000 2.415 196 L HA 1.005 5.344 4.340 -0.001 0.000 0.256 196 L C -0.279 176.593 176.870 0.004 0.000 1.010 196 L CA -0.610 54.215 54.840 -0.026 0.000 0.826 196 L CB 1.206 43.208 42.059 -0.095 0.000 1.405 196 L HN 0.606 nan 8.230 nan 0.000 0.410 197 T N -0.034 114.498 114.554 -0.037 0.000 2.932 197 T HA 0.719 5.069 4.350 -0.001 0.000 0.318 197 T C -1.515 173.191 174.700 0.009 0.000 1.265 197 T CA -0.227 61.919 62.100 0.078 0.000 1.036 197 T CB 0.556 69.560 68.868 0.226 0.000 1.209 197 T HN 0.368 nan 8.240 nan 0.000 0.484 198 F N 2.859 122.909 119.950 0.166 0.000 2.371 198 F HA 0.504 5.031 4.527 0.001 0.000 0.329 198 F C 1.470 177.224 175.800 -0.077 0.000 1.107 198 F CA -0.281 57.763 58.000 0.074 0.000 1.137 198 F CB 1.265 40.312 39.000 0.079 0.000 1.214 198 F HN 0.612 nan 8.300 nan 0.000 0.536 199 S N 2.155 117.702 115.700 -0.256 0.000 2.593 199 S HA 0.221 4.691 4.470 -0.001 0.000 0.269 199 S C -2.035 172.342 174.600 -0.372 0.000 1.334 199 S CA -1.067 56.493 58.200 -1.067 0.000 1.015 199 S CB 1.047 63.522 63.200 -1.209 0.000 0.912 199 S HN 0.367 nan 8.310 nan 0.000 0.541 200 P HA -0.168 nan 4.420 nan 0.000 0.217 200 P C 0.812 178.064 177.300 -0.079 0.000 1.151 200 P CA 1.641 64.681 63.100 -0.100 0.000 0.849 200 P CB -0.180 31.484 31.700 -0.060 0.000 0.787 201 D N -2.349 117.985 120.400 -0.110 0.000 2.349 201 D HA 0.005 4.645 4.640 -0.001 0.000 0.224 201 D C 0.184 176.459 176.300 -0.042 0.000 1.029 201 D CA 0.280 54.242 54.000 -0.063 0.000 0.879 201 D CB -0.817 39.950 40.800 -0.055 0.000 0.906 201 D HN -0.061 nan 8.370 nan 0.000 0.528 202 S N -2.492 113.187 115.700 -0.035 0.000 3.476 202 S HA -0.250 4.219 4.470 -0.001 0.000 0.309 202 S C 1.299 175.951 174.600 0.087 0.000 1.222 202 S CA 1.196 59.399 58.200 0.006 0.000 0.922 202 S CB -2.296 60.863 63.200 -0.068 0.000 1.023 202 S HN 0.797 nan 8.310 nan 0.000 0.591 203 Q N -0.600 119.238 119.800 0.063 0.000 2.402 203 Q HA 0.643 4.983 4.340 -0.001 0.000 0.231 203 Q C 0.608 176.653 176.000 0.075 0.000 0.888 203 Q CA 0.938 56.773 55.803 0.054 0.000 0.938 203 Q CB 0.266 29.003 28.738 -0.002 0.000 1.086 203 Q HN 0.697 nan 8.270 nan 0.000 0.543 204 L N 0.706 121.971 121.223 0.069 0.000 2.334 204 L HA 0.740 5.080 4.340 -0.001 0.000 0.273 204 L C -0.956 175.962 176.870 0.080 0.000 1.013 204 L CA -1.232 53.648 54.840 0.066 0.000 0.816 204 L CB 2.070 44.160 42.059 0.052 0.000 1.278 204 L HN 0.363 nan 8.230 nan 0.000 0.431 205 L N 3.453 124.681 121.223 0.008 0.000 2.372 205 L HA 0.557 4.897 4.340 -0.001 0.000 0.274 205 L C -0.926 175.905 176.870 -0.065 0.000 0.988 205 L CA -0.271 54.451 54.840 -0.197 0.000 0.833 205 L CB 1.780 43.627 42.059 -0.354 0.000 1.236 205 L HN 0.243 nan 8.230 nan 0.000 0.410 206 V N 3.722 123.570 119.914 -0.109 0.000 2.370 206 V HA 0.661 4.781 4.120 -0.001 0.000 0.283 206 V C 0.246 176.258 176.094 -0.137 0.000 1.023 206 V CA -0.216 61.973 62.300 -0.185 0.000 0.857 206 V CB 1.619 33.148 31.823 -0.491 0.000 0.985 206 V HN 0.870 nan 8.190 nan 0.000 0.443 207 T N 2.147 116.664 114.554 -0.063 0.000 2.856 207 T HA 0.882 5.231 4.350 -0.001 0.000 0.283 207 T C -0.333 174.358 174.700 -0.015 0.000 1.008 207 T CA -0.515 61.569 62.100 -0.026 0.000 0.997 207 T CB 2.019 70.903 68.868 0.025 0.000 0.992 207 T HN 0.946 nan 8.240 nan 0.000 0.454 208 A N 1.676 124.495 122.820 -0.003 0.000 2.337 208 A HA 0.908 5.228 4.320 -0.001 0.000 0.331 208 A C 0.084 177.667 177.584 -0.002 0.000 1.137 208 A CA -0.785 51.261 52.037 0.016 0.000 0.807 208 A CB 1.552 20.567 19.000 0.026 0.000 1.250 208 A HN 1.314 nan 8.150 nan 0.000 0.468 209 S N -0.462 115.239 115.700 0.002 0.000 2.579 209 S HA 0.438 4.907 4.470 -0.001 0.000 0.272 209 S C -0.305 174.246 174.600 -0.083 0.000 1.141 209 S CA -0.411 57.761 58.200 -0.045 0.000 0.843 209 S CB 1.409 64.609 63.200 -0.000 0.000 1.122 209 S HN 0.541 nan 8.310 nan 0.000 0.468 210 D N 1.490 121.746 120.400 -0.240 0.000 2.221 210 D HA -0.073 4.567 4.640 -0.001 0.000 0.204 210 D C 1.288 177.542 176.300 -0.076 0.000 0.982 210 D CA 1.759 55.503 54.000 -0.426 0.000 0.857 210 D CB -0.179 40.046 40.800 -0.958 0.000 0.934 210 D HN 0.777 nan 8.370 nan 0.000 0.475 211 D N -1.016 119.376 120.400 -0.013 0.000 2.378 211 D HA 0.003 4.642 4.640 -0.001 0.000 0.222 211 D C 1.621 177.923 176.300 0.004 0.000 0.980 211 D CA 1.074 55.123 54.000 0.082 0.000 0.907 211 D CB -0.398 40.521 40.800 0.199 0.000 0.899 211 D HN 0.238 nan 8.370 nan 0.000 0.527 212 G N -1.246 107.558 108.800 0.006 0.000 2.175 212 G HA2 -0.286 3.674 3.960 -0.001 0.000 0.244 212 G HA3 -0.286 3.674 3.960 -0.001 0.000 0.244 212 G C -0.087 174.739 174.900 -0.124 0.000 0.982 212 G CA 0.132 45.203 45.100 -0.049 0.000 0.641 212 G HN 0.424 nan 8.290 nan 0.000 0.527 213 Y N 0.061 120.396 120.300 0.059 0.000 2.307 213 Y HA 0.696 5.245 4.550 -0.001 0.000 0.324 213 Y C 1.144 177.041 175.900 -0.006 0.000 1.238 213 Y CA -0.661 57.448 58.100 0.015 0.000 1.280 213 Y CB 0.949 39.400 38.460 -0.016 0.000 1.248 213 Y HN 0.100 nan 8.280 nan 0.000 0.508 214 I N 2.428 123.057 120.570 0.098 0.000 2.474 214 I HA 0.380 4.549 4.170 -0.001 0.000 0.294 214 I C -0.776 175.292 176.117 -0.081 0.000 1.005 214 I CA -0.900 60.386 61.300 -0.024 0.000 1.113 214 I CB 1.815 39.729 38.000 -0.144 0.000 1.289 214 I HN 0.470 nan 8.210 nan 0.000 0.436 215 K N 6.155 126.500 120.400 -0.093 0.000 2.316 215 K HA 0.685 5.004 4.320 -0.001 0.000 0.251 215 K C -1.230 175.230 176.600 -0.234 0.000 0.934 215 K CA -0.578 55.597 56.287 -0.188 0.000 0.802 215 K CB 2.676 35.093 32.500 -0.138 0.000 1.171 215 K HN 0.439 nan 8.250 nan 0.000 0.426 216 I N 3.232 123.581 120.570 -0.368 0.000 2.406 216 I HA 0.313 4.483 4.170 -0.001 0.000 0.290 216 I C -1.117 174.762 176.117 -0.396 0.000 0.999 216 I CA -0.820 60.322 61.300 -0.263 0.000 1.124 216 I CB 0.881 38.777 38.000 -0.173 0.000 1.289 216 I HN 0.468 nan 8.210 nan 0.000 0.441 217 Y N 3.287 123.524 120.300 -0.105 0.000 2.364 217 Y HA 0.277 4.827 4.550 -0.001 0.000 0.340 217 Y C 0.082 175.937 175.900 -0.075 0.000 0.975 217 Y CA -0.906 57.136 58.100 -0.097 0.000 1.089 217 Y CB 1.388 39.773 38.460 -0.126 0.000 1.192 217 Y HN 0.464 nan 8.280 nan 0.000 0.454 218 D N 1.870 122.307 120.400 0.062 0.000 2.383 218 D HA 0.087 4.727 4.640 -0.001 0.000 0.252 218 D C 0.562 176.863 176.300 0.002 0.000 1.166 218 D CA 0.325 54.335 54.000 0.017 0.000 0.879 218 D CB 1.543 42.344 40.800 0.003 0.000 1.164 218 D HN 0.353 nan 8.370 nan 0.000 0.462 219 V N 3.859 123.768 119.914 -0.008 0.000 2.255 219 V HA -0.194 3.925 4.120 -0.001 0.000 0.243 219 V C 2.720 178.749 176.094 -0.109 0.000 1.038 219 V CA 2.464 64.746 62.300 -0.029 0.000 1.008 219 V CB -1.349 30.525 31.823 0.084 0.000 0.645 219 V HN 0.756 nan 8.190 nan 0.000 0.449 220 Q N -0.358 119.369 119.800 -0.122 0.000 2.096 220 Q HA -0.305 4.035 4.340 -0.001 0.000 0.204 220 Q C 1.775 177.752 176.000 -0.037 0.000 0.982 220 Q CA 2.530 58.264 55.803 -0.116 0.000 0.850 220 Q CB -1.132 27.467 28.738 -0.232 0.000 0.901 220 Q HN 0.938 nan 8.270 nan 0.000 0.422 221 H N -1.375 117.674 119.070 -0.035 0.000 2.551 221 H HA 0.584 5.139 4.556 -0.000 0.000 0.271 221 H C 1.386 176.634 175.328 -0.133 0.000 0.984 221 H CA -0.177 55.838 56.048 -0.055 0.000 1.164 221 H CB 0.536 30.282 29.762 -0.028 0.000 1.437 221 H HN 0.714 nan 8.280 nan 0.000 0.550 222 A N 2.044 124.789 122.820 -0.125 0.000 2.774 222 A HA -0.272 4.048 4.320 -0.001 0.000 0.290 222 A C 0.309 177.835 177.584 -0.097 0.000 1.484 222 A CA 0.947 52.806 52.037 -0.297 0.000 0.863 222 A CB -2.176 16.291 19.000 -0.889 0.000 0.989 222 A HN 0.743 nan 8.150 nan 0.000 0.554 223 N N -0.998 117.718 118.700 0.026 0.000 2.362 223 N HA 0.616 5.356 4.740 -0.001 0.000 0.299 223 N C -0.564 174.980 175.510 0.057 0.000 1.170 223 N CA -1.078 52.006 53.050 0.057 0.000 0.825 223 N CB 1.041 39.542 38.487 0.023 0.000 1.299 223 N HN 0.603 nan 8.380 nan 0.000 0.502 224 L N 0.815 122.012 121.223 -0.044 0.000 2.361 224 L HA 0.451 4.790 4.340 -0.001 0.000 0.278 224 L C 0.987 177.724 176.870 -0.222 0.000 1.113 224 L CA 0.167 54.810 54.840 -0.329 0.000 0.849 224 L CB 0.152 42.018 42.059 -0.323 0.000 1.155 224 L HN 0.805 nan 8.230 nan 0.000 0.452 225 A N 3.819 126.491 122.820 -0.246 0.000 1.997 225 A HA 0.641 4.961 4.320 -0.001 0.000 0.212 225 A C 0.903 178.403 177.584 -0.140 0.000 1.178 225 A CA 0.793 52.748 52.037 -0.137 0.000 0.698 225 A CB -0.350 18.596 19.000 -0.090 0.000 0.842 225 A HN 0.954 nan 8.150 nan 0.000 0.458 226 G N -2.304 106.374 108.800 -0.202 0.000 2.519 226 G HA2 0.473 4.433 3.960 -0.001 0.000 0.292 226 G HA3 0.473 4.433 3.960 -0.001 0.000 0.292 226 G C -1.200 173.579 174.900 -0.200 0.000 1.507 226 G CA -0.135 44.868 45.100 -0.162 0.000 0.806 226 G HN 0.100 nan 8.290 nan 0.000 0.523 227 T N 1.195 115.655 114.554 -0.156 0.000 2.823 227 T HA 0.652 5.002 4.350 -0.001 0.000 0.279 227 T C -0.081 174.580 174.700 -0.065 0.000 0.998 227 T CA -0.420 61.598 62.100 -0.137 0.000 0.994 227 T CB 1.250 70.008 68.868 -0.183 0.000 0.960 227 T HN 0.436 nan 8.240 nan 0.000 0.448 228 L N 2.338 123.523 121.223 -0.064 0.000 2.305 228 L HA 0.694 5.033 4.340 -0.001 0.000 0.284 228 L C 0.715 177.627 176.870 0.070 0.000 1.013 228 L CA -0.834 53.939 54.840 -0.112 0.000 0.819 228 L CB 1.184 42.904 42.059 -0.566 0.000 1.227 228 L HN 0.787 nan 8.230 nan 0.000 0.417 229 S N 0.884 116.676 115.700 0.154 0.000 2.617 229 S HA 0.802 5.272 4.470 -0.001 0.000 0.283 229 S C 0.833 175.522 174.600 0.149 0.000 1.189 229 S CA 0.238 58.498 58.200 0.101 0.000 1.036 229 S CB 1.507 64.781 63.200 0.124 0.000 1.014 229 S HN 0.872 nan 8.310 nan 0.000 0.522 230 G N 0.786 109.625 108.800 0.065 0.000 3.751 230 G HA2 0.057 4.017 3.960 -0.001 0.000 0.216 230 G HA3 0.057 4.017 3.960 -0.001 0.000 0.216 230 G C -0.153 174.680 174.900 -0.112 0.000 0.911 230 G CA -0.379 44.751 45.100 0.051 0.000 0.869 230 G HN 0.665 nan 8.290 nan 0.000 0.462 231 H N 0.851 119.966 119.070 0.075 0.000 2.502 231 H HA 0.640 5.196 4.556 -0.001 0.000 0.327 231 H C 1.043 176.351 175.328 -0.035 0.000 1.099 231 H CA 0.370 56.430 56.048 0.021 0.000 1.323 231 H CB 1.915 31.699 29.762 0.038 0.000 1.450 231 H HN 0.237 nan 8.280 nan 0.000 0.502 232 A N 2.579 125.465 122.820 0.111 0.000 2.251 232 A HA 0.127 4.447 4.320 -0.001 0.000 0.209 232 A C 1.215 178.809 177.584 0.017 0.000 1.187 232 A CA 0.660 52.718 52.037 0.035 0.000 0.823 232 A CB 0.336 19.354 19.000 0.031 0.000 0.846 232 A HN 0.524 nan 8.150 nan 0.000 0.486 233 S N -2.334 113.385 115.700 0.032 0.000 3.070 233 S HA 0.502 4.972 4.470 -0.001 0.000 0.320 233 S C -1.732 172.937 174.600 0.114 0.000 1.215 233 S CA -0.717 57.494 58.200 0.018 0.000 0.956 233 S CB -0.043 63.078 63.200 -0.132 0.000 1.337 233 S HN 0.326 nan 8.310 nan 0.000 0.639 234 W N 2.518 123.728 121.300 -0.149 0.000 2.257 234 W HA 0.314 4.973 4.660 -0.001 0.000 0.337 234 W C -0.179 176.183 176.519 -0.262 0.000 1.321 234 W CA -0.941 56.294 57.345 -0.184 0.000 1.267 234 W CB -0.804 28.522 29.460 -0.223 0.000 1.187 234 W HN 0.271 nan 8.180 nan 0.000 0.565 235 V N 6.145 126.053 119.914 -0.010 0.000 2.408 235 V HA 0.053 4.173 4.120 -0.001 0.000 0.267 235 V C 1.017 177.037 176.094 -0.125 0.000 1.047 235 V CA -0.267 61.940 62.300 -0.156 0.000 0.937 235 V CB 0.576 32.385 31.823 -0.022 0.000 0.999 235 V HN 0.545 nan 8.190 nan 0.000 0.472 236 L N 3.305 124.406 121.223 -0.203 0.000 2.463 236 L HA 0.338 4.677 4.340 -0.001 0.000 0.219 236 L C 0.935 177.785 176.870 -0.034 0.000 1.088 236 L CA 0.600 55.324 54.840 -0.193 0.000 0.849 236 L CB 0.178 41.953 42.059 -0.474 0.000 1.012 236 L HN 0.709 nan 8.230 nan 0.000 0.468 237 N N -0.260 118.436 118.700 -0.007 0.000 2.367 237 N HA 0.406 5.146 4.740 -0.001 0.000 0.278 237 N C -1.562 174.025 175.510 0.128 0.000 1.117 237 N CA -0.264 52.837 53.050 0.084 0.000 0.867 237 N CB 3.228 41.781 38.487 0.108 0.000 1.649 237 N HN -0.186 nan 8.380 nan 0.000 0.479 238 V N -0.562 119.443 119.914 0.152 0.000 2.823 238 V HA 1.032 5.152 4.120 -0.001 0.000 0.312 238 V C -0.830 175.399 176.094 0.225 0.000 1.072 238 V CA -0.709 61.712 62.300 0.202 0.000 0.937 238 V CB 1.278 33.154 31.823 0.090 0.000 1.013 238 V HN 0.800 nan 8.190 nan 0.000 0.430 239 A N 3.194 126.198 122.820 0.307 0.000 2.465 239 A HA 0.800 5.120 4.320 -0.001 0.000 0.292 239 A C -1.368 176.485 177.584 0.448 0.000 1.041 239 A CA -0.357 51.900 52.037 0.366 0.000 0.718 239 A CB 1.219 20.439 19.000 0.366 0.000 1.266 239 A HN 0.835 nan 8.150 nan 0.000 0.403 240 F N 1.255 121.425 119.950 0.366 0.000 2.399 240 F HA 0.423 4.950 4.527 0.000 0.000 0.342 240 F C 1.088 176.962 175.800 0.124 0.000 1.106 240 F CA 0.062 58.238 58.000 0.293 0.000 1.196 240 F CB 1.175 40.284 39.000 0.182 0.000 1.163 240 F HN 0.719 nan 8.300 nan 0.000 0.547 241 C N 7.384 126.665 119.300 -0.032 0.000 2.593 241 C HA 0.238 4.698 4.460 -0.001 0.000 0.409 241 C C -1.015 173.944 174.990 -0.051 0.000 1.304 241 C CA -1.560 57.070 59.018 -0.647 0.000 2.007 241 C CB 0.364 27.614 27.740 -0.817 0.000 2.614 241 C HN 0.686 nan 8.230 nan 0.000 0.585 242 P HA -0.153 nan 4.420 nan 0.000 0.217 242 P C 1.058 178.377 177.300 0.032 0.000 1.148 242 P CA 1.734 64.847 63.100 0.022 0.000 0.828 242 P CB -0.088 31.617 31.700 0.008 0.000 0.783 243 D N -1.190 119.229 120.400 0.032 0.000 2.392 243 D HA -0.160 4.480 4.640 -0.001 0.000 0.228 243 D C 0.492 176.838 176.300 0.077 0.000 1.003 243 D CA 0.784 54.820 54.000 0.060 0.000 0.917 243 D CB -1.089 39.766 40.800 0.091 0.000 0.890 243 D HN 0.110 nan 8.370 nan 0.000 0.532 244 D N -2.361 118.106 120.400 0.112 0.000 3.046 244 D HA -0.182 4.458 4.640 -0.001 0.000 0.210 244 D C 0.588 176.995 176.300 0.178 0.000 1.124 244 D CA 1.808 55.867 54.000 0.099 0.000 0.986 244 D CB -1.222 39.579 40.800 0.002 0.000 1.118 244 D HN 0.330 nan 8.370 nan 0.000 0.416 245 T N -2.374 112.275 114.554 0.159 0.000 3.026 245 T HA 0.172 4.521 4.350 -0.001 0.000 0.245 245 T C 0.372 175.054 174.700 -0.030 0.000 1.004 245 T CA 0.254 62.364 62.100 0.017 0.000 1.069 245 T CB 0.193 68.964 68.868 -0.163 0.000 1.005 245 T HN 0.261 nan 8.240 nan 0.000 0.472 246 H N 0.299 119.493 119.070 0.207 0.000 2.567 246 H HA 0.612 5.167 4.556 -0.001 0.000 0.345 246 H C -0.813 174.584 175.328 0.116 0.000 1.169 246 H CA -0.985 55.142 56.048 0.131 0.000 1.227 246 H CB 1.119 30.924 29.762 0.071 0.000 1.607 246 H HN 0.292 nan 8.280 nan 0.000 0.534 247 F N -0.873 119.137 119.950 0.100 0.000 2.668 247 F HA 0.587 5.114 4.527 -0.001 0.000 0.309 247 F C -1.979 174.027 175.800 0.343 0.000 1.117 247 F CA -1.175 56.822 58.000 -0.005 0.000 0.951 247 F CB 0.715 39.273 39.000 -0.735 0.000 1.323 247 F HN 0.450 nan 8.300 nan 0.000 0.451 248 V N 2.177 122.410 119.914 0.531 0.000 2.715 248 V HA 0.879 4.999 4.120 -0.001 0.000 0.310 248 V C -0.897 175.456 176.094 0.432 0.000 1.054 248 V CA 0.206 62.710 62.300 0.340 0.000 0.928 248 V CB 1.930 33.850 31.823 0.162 0.000 1.007 248 V HN 1.344 nan 8.190 nan 0.000 0.437 249 S N 3.963 119.904 115.700 0.402 0.000 2.570 249 S HA 0.896 5.366 4.470 -0.001 0.000 0.286 249 S C -0.609 174.164 174.600 0.287 0.000 1.099 249 S CA -0.096 58.367 58.200 0.439 0.000 0.913 249 S CB 1.903 65.546 63.200 0.737 0.000 1.085 249 S HN 1.656 nan 8.310 nan 0.000 0.480 250 S N 0.471 116.223 115.700 0.086 0.000 2.599 250 S HA 0.890 5.359 4.470 -0.001 0.000 0.287 250 S C -0.627 173.750 174.600 -0.371 0.000 1.105 250 S CA -0.548 57.597 58.200 -0.092 0.000 0.899 250 S CB 1.538 64.699 63.200 -0.066 0.000 1.100 250 S HN 1.560 nan 8.310 nan 0.000 0.482 251 S N 0.147 115.599 115.700 -0.413 0.000 2.596 251 S HA 0.534 5.003 4.470 -0.001 0.000 0.270 251 S C 0.650 175.040 174.600 -0.352 0.000 1.155 251 S CA -0.302 57.612 58.200 -0.476 0.000 0.827 251 S CB 1.170 63.941 63.200 -0.715 0.000 1.130 251 S HN 0.746 nan 8.310 nan 0.000 0.467 252 S N 1.524 117.013 115.700 -0.352 0.000 2.419 252 S HA -0.123 4.347 4.470 -0.001 0.000 0.235 252 S C 1.260 175.725 174.600 -0.225 0.000 1.019 252 S CA 1.686 59.673 58.200 -0.356 0.000 0.982 252 S CB -0.574 62.352 63.200 -0.458 0.000 0.789 252 S HN 0.871 nan 8.310 nan 0.000 0.490 253 D N 1.004 121.316 120.400 -0.145 0.000 2.371 253 D HA -0.085 4.554 4.640 -0.001 0.000 0.234 253 D C 0.350 176.660 176.300 0.018 0.000 1.049 253 D CA 0.332 54.307 54.000 -0.041 0.000 0.907 253 D CB -0.519 40.302 40.800 0.036 0.000 0.891 253 D HN 0.370 nan 8.370 nan 0.000 0.531 254 K N -1.250 119.134 120.400 -0.025 0.000 3.467 254 K HA -0.148 4.172 4.320 -0.001 0.000 0.309 254 K C -0.106 176.561 176.600 0.110 0.000 1.350 254 K CA 0.920 57.234 56.287 0.046 0.000 0.934 254 K CB -2.414 30.148 32.500 0.102 0.000 1.312 254 K HN 0.474 nan 8.250 nan 0.000 0.461 255 S N -0.576 115.152 115.700 0.048 0.000 2.607 255 S HA 0.765 5.234 4.470 -0.001 0.000 0.303 255 S C -0.180 174.419 174.600 -0.002 0.000 1.086 255 S CA -0.782 57.408 58.200 -0.018 0.000 0.995 255 S CB 2.900 66.025 63.200 -0.125 0.000 1.084 255 S HN 0.027 nan 8.310 nan 0.000 0.507 256 V N 1.881 121.766 119.914 -0.047 0.000 2.531 256 V HA 0.548 4.667 4.120 -0.001 0.000 0.301 256 V C -0.460 175.535 176.094 -0.165 0.000 1.034 256 V CA -0.616 61.691 62.300 0.012 0.000 0.865 256 V CB 1.628 33.519 31.823 0.112 0.000 0.995 256 V HN 0.930 nan 8.190 nan 0.000 0.424 257 K N 3.055 123.365 120.400 -0.149 0.000 2.259 257 K HA 0.781 5.101 4.320 -0.001 0.000 0.252 257 K C -1.309 174.970 176.600 -0.534 0.000 0.936 257 K CA -0.683 55.298 56.287 -0.511 0.000 0.810 257 K CB 2.554 34.627 32.500 -0.711 0.000 1.143 257 K HN 0.444 nan 8.250 nan 0.000 0.427 258 V N 2.864 122.334 119.914 -0.740 0.000 2.435 258 V HA 0.435 4.555 4.120 -0.001 0.000 0.290 258 V C -1.071 174.597 176.094 -0.710 0.000 1.030 258 V CA -0.766 61.210 62.300 -0.540 0.000 0.881 258 V CB 0.745 32.267 31.823 -0.500 0.000 0.983 258 V HN 0.687 nan 8.190 nan 0.000 0.445 259 W N 1.473 122.513 121.300 -0.434 0.000 2.781 259 W HA 0.550 5.209 4.660 -0.001 0.000 0.345 259 W C -0.443 175.940 176.519 -0.226 0.000 1.085 259 W CA -0.617 56.430 57.345 -0.498 0.000 1.198 259 W CB 1.235 30.030 29.460 -1.108 0.000 1.423 259 W HN 0.386 nan 8.180 nan 0.000 0.532 260 D N 1.490 121.983 120.400 0.156 0.000 2.427 260 D HA 0.250 4.890 4.640 -0.001 0.000 0.226 260 D C 1.085 177.458 176.300 0.122 0.000 1.076 260 D CA -0.050 53.992 54.000 0.071 0.000 0.849 260 D CB 1.573 42.407 40.800 0.056 0.000 1.052 260 D HN 0.408 nan 8.370 nan 0.000 0.515 261 V N 4.205 124.223 119.914 0.173 0.000 2.380 261 V HA -0.172 3.948 4.120 -0.001 0.000 0.251 261 V C 1.970 178.149 176.094 0.143 0.000 1.063 261 V CA 2.595 65.049 62.300 0.256 0.000 1.055 261 V CB -0.710 31.315 31.823 0.338 0.000 0.657 261 V HN 0.612 nan 8.190 nan 0.000 0.455 262 G N -0.343 108.509 108.800 0.086 0.000 2.396 262 G HA2 -0.121 3.839 3.960 -0.001 0.000 0.214 262 G HA3 -0.121 3.839 3.960 -0.001 0.000 0.214 262 G C 1.649 176.580 174.900 0.050 0.000 1.166 262 G CA 1.729 46.863 45.100 0.056 0.000 0.793 262 G HN 0.789 nan 8.290 nan 0.000 0.533 263 T N -2.281 112.305 114.554 0.055 0.000 3.065 263 T HA 0.161 4.511 4.350 -0.001 0.000 0.252 263 T C 1.263 176.007 174.700 0.074 0.000 1.099 263 T CA 0.237 62.370 62.100 0.055 0.000 1.063 263 T CB -0.018 68.880 68.868 0.051 0.000 0.948 263 T HN 0.401 nan 8.240 nan 0.000 0.506 264 R N 1.423 121.983 120.500 0.099 0.000 3.641 264 R HA -0.141 4.199 4.340 -0.001 0.000 0.286 264 R C -0.166 176.245 176.300 0.185 0.000 1.153 264 R CA 0.934 57.102 56.100 0.113 0.000 0.775 264 R CB -3.083 27.248 30.300 0.051 0.000 1.215 264 R HN 0.781 nan 8.270 nan 0.000 0.474 265 T N -4.076 110.615 114.554 0.230 0.000 2.916 265 T HA 0.480 4.829 4.350 -0.001 0.000 0.292 265 T C 0.146 174.969 174.700 0.206 0.000 1.064 265 T CA -0.834 61.412 62.100 0.243 0.000 1.011 265 T CB 2.423 71.348 68.868 0.095 0.000 1.152 265 T HN 0.296 nan 8.240 nan 0.000 0.510 266 C N 1.958 121.205 119.300 -0.088 0.000 2.394 266 C HA 0.735 5.195 4.460 -0.001 0.000 0.362 266 C C 1.832 176.580 174.990 -0.402 0.000 1.268 266 C CA 0.214 58.856 59.018 -0.627 0.000 1.828 266 C CB -1.383 25.784 27.740 -0.955 0.000 2.442 266 C HN 0.923 nan 8.230 nan 0.000 0.549 267 V N 4.571 124.245 119.914 -0.400 0.000 2.725 267 V HA 0.222 4.341 4.120 -0.001 0.000 0.247 267 V C 0.868 176.731 176.094 -0.384 0.000 1.058 267 V CA 1.732 63.869 62.300 -0.271 0.000 1.080 267 V CB -0.514 31.222 31.823 -0.144 0.000 0.713 267 V HN 0.977 nan 8.190 nan 0.000 0.465 268 H N -1.511 117.111 119.070 -0.748 0.000 3.094 268 H HA 0.621 5.177 4.556 -0.001 0.000 0.346 268 H C -1.515 173.227 175.328 -0.976 0.000 1.238 268 H CA -0.157 55.355 56.048 -0.893 0.000 1.209 268 H CB 2.012 30.985 29.762 -1.315 0.000 1.911 268 H HN 0.095 nan 8.280 nan 0.000 0.540 269 T N 3.954 117.799 114.554 -1.182 0.000 2.881 269 T HA 0.388 4.738 4.350 -0.001 0.000 0.290 269 T C -1.253 172.792 174.700 -1.091 0.000 1.000 269 T CA -0.543 60.916 62.100 -1.068 0.000 0.978 269 T CB 0.346 68.599 68.868 -1.026 0.000 0.997 269 T HN 0.236 nan 8.240 nan 0.000 0.443 270 F N 2.057 121.666 119.950 -0.568 0.000 2.415 270 F HA 0.517 5.044 4.527 -0.001 0.000 0.348 270 F C 0.374 175.948 175.800 -0.378 0.000 1.119 270 F CA -1.381 56.398 58.000 -0.368 0.000 1.069 270 F CB 0.775 39.483 39.000 -0.487 0.000 1.124 270 F HN 0.579 nan 8.300 nan 0.000 0.472 271 F N 0.537 120.587 119.950 0.167 0.000 2.654 271 F HA 0.107 4.634 4.527 -0.000 0.000 0.303 271 F C 1.252 177.149 175.800 0.162 0.000 1.099 271 F CA -0.476 57.599 58.000 0.125 0.000 1.270 271 F CB -0.064 38.958 39.000 0.036 0.000 1.024 271 F HN 0.369 nan 8.300 nan 0.000 0.548 272 D N -1.818 118.785 120.400 0.339 0.000 2.325 272 D HA -0.048 4.592 4.640 -0.001 0.000 0.234 272 D C 0.305 176.710 176.300 0.175 0.000 1.122 272 D CA 0.269 54.388 54.000 0.198 0.000 0.850 272 D CB -0.732 40.110 40.800 0.070 0.000 0.921 272 D HN 0.193 nan 8.370 nan 0.000 0.513 273 H N -0.439 118.811 119.070 0.301 0.000 2.472 273 H HA 0.428 4.984 4.556 -0.001 0.000 0.335 273 H C 0.845 176.261 175.328 0.147 0.000 1.136 273 H CA 0.061 56.244 56.048 0.225 0.000 1.264 273 H CB 1.674 31.521 29.762 0.140 0.000 1.486 273 H HN 0.252 nan 8.280 nan 0.000 0.517 274 Q N 2.057 121.994 119.800 0.228 0.000 2.247 274 Q HA 0.148 4.488 4.340 -0.001 0.000 0.204 274 Q C -0.104 175.962 176.000 0.111 0.000 0.872 274 Q CA 0.206 56.093 55.803 0.141 0.000 0.951 274 Q CB 0.745 29.543 28.738 0.100 0.000 1.099 274 Q HN 0.701 nan 8.270 nan 0.000 0.501 275 D N -1.760 118.713 120.400 0.123 0.000 2.768 275 D HA 0.183 4.823 4.640 -0.001 0.000 0.327 275 D C -0.906 175.392 176.300 -0.004 0.000 1.302 275 D CA -0.475 53.560 54.000 0.059 0.000 0.897 275 D CB 0.770 41.618 40.800 0.079 0.000 1.420 275 D HN 0.310 nan 8.370 nan 0.000 0.494 276 Q N 0.246 120.008 119.800 -0.063 0.000 2.283 276 Q HA 0.239 4.579 4.340 -0.001 0.000 0.301 276 Q C -0.365 175.496 176.000 -0.232 0.000 1.063 276 Q CA 0.270 55.940 55.803 -0.222 0.000 0.952 276 Q CB 0.692 29.219 28.738 -0.351 0.000 1.166 276 Q HN 0.118 nan 8.270 nan 0.000 0.381 277 V N 3.405 123.115 119.914 -0.341 0.000 2.333 277 V HA 0.063 4.182 4.120 -0.001 0.000 0.274 277 V C -0.124 175.803 176.094 -0.278 0.000 1.028 277 V CA -0.354 61.747 62.300 -0.332 0.000 0.851 277 V CB 0.456 32.018 31.823 -0.435 0.000 1.000 277 V HN 0.878 nan 8.190 nan 0.000 0.456 278 W N 3.053 124.283 121.300 -0.116 0.000 2.704 278 W HA 0.431 5.091 4.660 -0.001 0.000 0.266 278 W C 1.269 177.770 176.519 -0.030 0.000 1.266 278 W CA 0.446 57.745 57.345 -0.077 0.000 1.377 278 W CB 0.518 29.946 29.460 -0.053 0.000 1.082 278 W HN 0.674 nan 8.180 nan 0.000 0.608 279 G N 0.264 109.180 108.800 0.195 0.000 2.662 279 G HA2 0.531 4.491 3.960 -0.001 0.000 0.302 279 G HA3 0.531 4.491 3.960 -0.001 0.000 0.302 279 G C -1.685 173.282 174.900 0.111 0.000 1.389 279 G CA -0.589 44.607 45.100 0.161 0.000 0.998 279 G HN -0.050 nan 8.290 nan 0.000 0.502 280 V N -1.091 118.905 119.914 0.136 0.000 2.888 280 V HA 0.884 5.003 4.120 -0.001 0.000 0.309 280 V C -1.157 175.046 176.094 0.183 0.000 1.114 280 V CA -1.353 61.030 62.300 0.138 0.000 0.940 280 V CB 2.190 34.087 31.823 0.123 0.000 1.021 280 V HN 0.656 nan 8.190 nan 0.000 0.426 281 K N 1.897 122.411 120.400 0.191 0.000 2.527 281 K HA 0.532 4.851 4.320 -0.001 0.000 0.260 281 K C -1.720 175.003 176.600 0.205 0.000 0.937 281 K CA -0.459 55.987 56.287 0.265 0.000 0.826 281 K CB 2.603 35.305 32.500 0.337 0.000 1.359 281 K HN 0.807 nan 8.250 nan 0.000 0.434 282 Y N 1.705 122.125 120.300 0.198 0.000 2.304 282 Y HA 0.042 4.592 4.550 -0.001 0.000 0.327 282 Y C 1.597 177.423 175.900 -0.123 0.000 1.209 282 Y CA 0.029 58.165 58.100 0.060 0.000 1.299 282 Y CB 0.744 39.250 38.460 0.076 0.000 1.249 282 Y HN 0.642 nan 8.280 nan 0.000 0.519 283 N N 0.417 118.852 118.700 -0.442 0.000 2.332 283 N HA 0.061 4.800 4.740 -0.001 0.000 0.282 283 N C 1.240 176.509 175.510 -0.400 0.000 1.288 283 N CA 0.275 52.698 53.050 -1.045 0.000 0.949 283 N CB -0.324 36.953 38.487 -2.017 0.000 1.108 283 N HN 0.740 nan 8.380 nan 0.000 0.542 284 G N -0.509 108.068 108.800 -0.372 0.000 2.402 284 G HA2 -0.270 3.690 3.960 -0.001 0.000 0.216 284 G HA3 -0.270 3.690 3.960 -0.001 0.000 0.216 284 G C 0.969 175.825 174.900 -0.073 0.000 1.162 284 G CA 0.951 45.973 45.100 -0.129 0.000 0.777 284 G HN 0.827 nan 8.290 nan 0.000 0.539 285 N N -0.079 118.566 118.700 -0.092 0.000 2.268 285 N HA 0.230 4.970 4.740 -0.001 0.000 0.204 285 N C 1.462 176.955 175.510 -0.028 0.000 1.124 285 N CA 0.424 53.450 53.050 -0.041 0.000 0.838 285 N CB -0.089 38.384 38.487 -0.023 0.000 0.994 285 N HN 0.418 nan 8.380 nan 0.000 0.489 286 G N 0.162 108.947 108.800 -0.024 0.000 2.196 286 G HA2 -0.395 3.564 3.960 -0.001 0.000 0.268 286 G HA3 -0.395 3.564 3.960 -0.001 0.000 0.268 286 G C 1.030 175.992 174.900 0.102 0.000 0.975 286 G CA 1.030 46.163 45.100 0.055 0.000 0.648 286 G HN 0.801 nan 8.290 nan 0.000 0.538 287 S N -1.299 114.403 115.700 0.002 0.000 2.527 287 S HA 0.334 4.804 4.470 -0.001 0.000 0.222 287 S C 0.863 175.452 174.600 -0.019 0.000 0.985 287 S CA 1.002 59.197 58.200 -0.009 0.000 0.921 287 S CB 0.401 63.596 63.200 -0.009 0.000 0.772 287 S HN 0.379 nan 8.310 nan 0.000 0.529 288 K N 0.795 121.138 120.400 -0.094 0.000 2.422 288 K HA 0.568 4.888 4.320 -0.001 0.000 0.251 288 K C -1.255 175.261 176.600 -0.140 0.000 0.933 288 K CA -0.453 55.746 56.287 -0.147 0.000 0.798 288 K CB 2.132 34.434 32.500 -0.329 0.000 1.238 288 K HN 0.199 nan 8.250 nan 0.000 0.428 289 I N 1.271 121.829 120.570 -0.020 0.000 2.474 289 I HA 0.347 4.516 4.170 -0.001 0.000 0.294 289 I C -0.342 175.884 176.117 0.182 0.000 1.005 289 I CA -1.295 59.991 61.300 -0.024 0.000 1.113 289 I CB 2.179 40.109 38.000 -0.115 0.000 1.289 289 I HN 0.117 nan 8.210 nan 0.000 0.436 290 V N 5.557 125.612 119.914 0.236 0.000 2.513 290 V HA 0.682 4.801 4.120 -0.001 0.000 0.299 290 V C -0.287 175.858 176.094 0.085 0.000 1.035 290 V CA -0.068 62.277 62.300 0.075 0.000 0.889 290 V CB 2.028 33.794 31.823 -0.096 0.000 0.988 290 V HN 0.864 nan 8.190 nan 0.000 0.440 291 S N 6.120 121.852 115.700 0.053 0.000 2.526 291 S HA 0.900 5.370 4.470 -0.001 0.000 0.293 291 S C -0.782 173.816 174.600 -0.004 0.000 1.092 291 S CA -0.277 57.980 58.200 0.095 0.000 0.980 291 S CB 1.605 64.989 63.200 0.306 0.000 1.048 291 S HN 1.703 nan 8.310 nan 0.000 0.483 292 V N -0.851 119.051 119.914 -0.021 0.000 3.130 292 V HA 1.084 5.203 4.120 -0.001 0.000 0.310 292 V C 0.172 176.270 176.094 0.006 0.000 1.158 292 V CA 0.085 62.378 62.300 -0.012 0.000 1.029 292 V CB 1.201 33.036 31.823 0.019 0.000 1.057 292 V HN 1.628 nan 8.190 nan 0.000 0.436 293 G N 0.646 109.494 108.800 0.081 0.000 2.364 293 G HA2 0.362 4.322 3.960 -0.001 0.000 0.286 293 G HA3 0.362 4.322 3.960 -0.001 0.000 0.286 293 G C -0.739 174.314 174.900 0.256 0.000 1.241 293 G CA 0.270 45.497 45.100 0.213 0.000 0.887 293 G HN 0.594 nan 8.290 nan 0.000 0.484 294 D N 0.236 120.821 120.400 0.308 0.000 2.264 294 D HA 0.004 4.643 4.640 -0.001 0.000 0.208 294 D C 1.817 178.214 176.300 0.163 0.000 0.966 294 D CA 1.614 55.769 54.000 0.258 0.000 0.864 294 D CB -0.043 40.910 40.800 0.255 0.000 0.933 294 D HN 0.530 nan 8.370 nan 0.000 0.499 295 D N -0.411 120.078 120.400 0.149 0.000 2.349 295 D HA -0.067 4.573 4.640 -0.001 0.000 0.224 295 D C 0.325 176.689 176.300 0.106 0.000 1.029 295 D CA 0.144 54.220 54.000 0.126 0.000 0.879 295 D CB -0.214 40.676 40.800 0.149 0.000 0.906 295 D HN 0.048 nan 8.370 nan 0.000 0.528 296 Q N -1.207 118.657 119.800 0.108 0.000 2.465 296 Q HA -0.190 4.149 4.340 -0.001 0.000 0.248 296 Q C -0.872 175.182 176.000 0.090 0.000 0.819 296 Q CA 0.976 56.845 55.803 0.110 0.000 1.219 296 Q CB -1.945 26.859 28.738 0.109 0.000 1.472 296 Q HN 0.583 nan 8.270 nan 0.000 0.630 297 E N 0.445 120.673 120.200 0.048 0.000 2.221 297 E HA 0.638 4.988 4.350 -0.001 0.000 0.268 297 E C -0.301 176.244 176.600 -0.090 0.000 0.933 297 E CA -0.838 55.556 56.400 -0.009 0.000 0.809 297 E CB 1.598 31.309 29.700 0.019 0.000 1.190 297 E HN 0.115 nan 8.360 nan 0.000 0.406 298 I N 2.087 122.575 120.570 -0.136 0.000 2.339 298 I HA 0.251 4.421 4.170 -0.001 0.000 0.290 298 I C -0.323 175.745 176.117 -0.081 0.000 0.994 298 I CA -0.480 60.698 61.300 -0.204 0.000 1.191 298 I CB 0.819 38.569 38.000 -0.416 0.000 1.343 298 I HN 0.375 nan 8.210 nan 0.000 0.458 299 H N 6.204 125.124 119.070 -0.250 0.000 2.457 299 H HA 0.533 5.089 4.556 -0.001 0.000 0.335 299 H C -0.677 174.309 175.328 -0.570 0.000 1.115 299 H CA -1.073 54.688 56.048 -0.480 0.000 1.219 299 H CB 2.345 31.678 29.762 -0.715 0.000 1.471 299 H HN 0.293 nan 8.280 nan 0.000 0.491 300 I N 3.939 124.246 120.570 -0.438 0.000 2.389 300 I HA 0.158 4.327 4.170 -0.001 0.000 0.288 300 I C -0.808 175.015 176.117 -0.490 0.000 0.999 300 I CA -0.620 60.425 61.300 -0.426 0.000 1.129 300 I CB 0.756 38.497 38.000 -0.433 0.000 1.288 300 I HN 0.549 nan 8.210 nan 0.000 0.444 301 Y N 2.995 123.179 120.300 -0.193 0.000 2.387 301 Y HA 0.355 4.904 4.550 -0.001 0.000 0.336 301 Y C 0.504 176.344 175.900 -0.099 0.000 1.067 301 Y CA -0.770 57.177 58.100 -0.256 0.000 1.114 301 Y CB 1.039 39.139 38.460 -0.600 0.000 1.208 301 Y HN 0.438 nan 8.280 nan 0.000 0.458 302 D N 1.088 121.565 120.400 0.129 0.000 2.304 302 D HA 0.403 5.043 4.640 -0.001 0.000 0.247 302 D C -1.250 175.065 176.300 0.026 0.000 1.089 302 D CA -0.000 54.046 54.000 0.077 0.000 0.910 302 D CB 0.854 41.697 40.800 0.072 0.000 1.199 302 D HN 0.559 nan 8.370 nan 0.000 0.426 303 C N 4.596 123.840 119.300 -0.093 0.000 2.482 303 C HA 0.542 5.001 4.460 -0.001 0.000 0.317 303 C C -1.962 172.822 174.990 -0.343 0.000 1.197 303 C CA -1.145 57.656 59.018 -0.361 0.000 1.432 303 C CB 1.642 29.332 27.740 -0.083 0.000 2.062 303 C HN 0.582 nan 8.230 nan 0.000 0.471 304 P HA 0.000 nan 4.420 nan 0.000 0.216 304 P CA 0.000 62.939 63.100 -0.268 0.000 0.800 304 P CB 0.000 31.537 31.700 -0.271 0.000 0.726