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 2hii_1_Z DATA FIRST_RESID 2 DATA SEQUENCE KVVYDDVRVL KDIIQALARL VDEAVLKFKQ DSVELVALDR AHISLISVNL DATA SEQUENCE PREXFKEYDV NDEFKFGFNT QYLXKILKVA KRKEAIEIAS ESPDSVIINI DATA SEQUENCE IGSTNREFNV RNLEVSEQEI PEINLQFDIS ATISSDGFKS AISEVSTVTD DATA SEQUENCE NVVVEGHEDR ILIKAEGESE VEVEFSKDTG GLQDLEFSKE SKNSYSAEYL DATA SEQUENCE DDVLSLTKLS DYVKISFGNQ KPLQLFFNXE GGGKVTYLLA PK 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.385 176.600 -0.359 0.000 0.988 2 K CA 0.000 56.071 56.287 -0.360 0.000 0.838 2 K CB 0.000 32.364 32.500 -0.228 0.000 1.064 3 V N 0.062 119.759 119.914 -0.363 0.000 2.919 3 V HA 0.847 4.967 4.120 -0.000 0.000 0.316 3 V C -0.613 175.506 176.094 0.042 0.000 1.077 3 V CA -0.721 61.459 62.300 -0.201 0.000 0.977 3 V CB 2.190 33.826 31.823 -0.312 0.000 1.039 3 V HN 0.268 nan 8.190 nan 0.000 0.441 4 V N 3.319 123.372 119.914 0.231 0.000 2.525 4 V HA 0.415 4.535 4.120 -0.000 0.000 0.299 4 V C -1.291 175.061 176.094 0.430 0.000 1.034 4 V CA -0.406 62.046 62.300 0.253 0.000 0.863 4 V CB 1.454 33.357 31.823 0.132 0.000 0.999 4 V HN 0.949 nan 8.190 nan 0.000 0.423 5 Y N 4.155 124.614 120.300 0.266 0.000 2.341 5 Y HA 0.402 4.952 4.550 -0.000 0.000 0.337 5 Y C 1.267 177.185 175.900 0.030 0.000 1.014 5 Y CA -0.841 57.323 58.100 0.106 0.000 1.111 5 Y CB 1.708 40.181 38.460 0.023 0.000 1.194 5 Y HN 0.841 nan 8.280 nan 0.000 0.462 6 D N 1.457 121.445 120.400 -0.687 0.000 2.348 6 D HA -0.098 4.542 4.640 -0.000 0.000 0.216 6 D C -0.294 175.852 176.300 -0.257 0.000 0.970 6 D CA 0.877 54.652 54.000 -0.376 0.000 0.889 6 D CB 0.116 40.721 40.800 -0.324 0.000 0.912 6 D HN 0.441 nan 8.370 nan 0.000 0.524 7 D N -0.074 120.168 120.400 -0.264 0.000 2.363 7 D HA 0.047 4.687 4.640 -0.000 0.000 0.258 7 D C 0.765 177.238 176.300 0.288 0.000 1.259 7 D CA -0.650 53.384 54.000 0.056 0.000 0.921 7 D CB 1.234 42.051 40.800 0.029 0.000 1.201 7 D HN -0.180 nan 8.370 nan 0.000 0.524 8 V N 4.221 124.245 119.914 0.184 0.000 2.660 8 V HA -0.253 3.867 4.120 -0.000 0.000 0.257 8 V C 2.133 178.258 176.094 0.051 0.000 1.088 8 V CA 1.980 64.354 62.300 0.123 0.000 1.106 8 V CB -0.210 31.651 31.823 0.063 0.000 0.686 8 V HN 0.434 nan 8.190 nan 0.000 0.481 9 R N -0.834 119.695 120.500 0.048 0.000 2.091 9 R HA -0.130 4.210 4.340 -0.000 0.000 0.238 9 R C 2.101 178.393 176.300 -0.014 0.000 1.136 9 R CA 1.737 57.840 56.100 0.006 0.000 0.959 9 R CB -0.588 29.716 30.300 0.006 0.000 0.856 9 R HN 0.501 nan 8.270 nan 0.000 0.437 10 V N 0.790 120.714 119.914 0.018 0.000 2.407 10 V HA -0.217 3.903 4.120 -0.000 0.000 0.248 10 V C 2.108 178.125 176.094 -0.128 0.000 1.055 10 V CA 1.585 63.860 62.300 -0.041 0.000 1.049 10 V CB -0.373 31.467 31.823 0.028 0.000 0.662 10 V HN 0.278 nan 8.190 nan 0.000 0.455 11 L N -0.319 120.821 121.223 -0.137 0.000 2.179 11 L HA -0.084 4.256 4.340 -0.000 0.000 0.208 11 L C 2.537 179.341 176.870 -0.111 0.000 1.096 11 L CA 1.545 56.292 54.840 -0.155 0.000 0.779 11 L CB -0.330 41.645 42.059 -0.141 0.000 0.922 11 L HN 0.261 nan 8.230 nan 0.000 0.443 12 K N -0.083 120.265 120.400 -0.087 0.000 2.020 12 K HA -0.262 4.058 4.320 -0.000 0.000 0.212 12 K C 1.637 178.182 176.600 -0.092 0.000 1.050 12 K CA 2.232 58.468 56.287 -0.085 0.000 0.929 12 K CB -0.164 32.295 32.500 -0.068 0.000 0.714 12 K HN 0.276 nan 8.250 nan 0.000 0.443 13 D N 0.536 120.877 120.400 -0.098 0.000 2.182 13 D HA -0.168 4.472 4.640 -0.000 0.000 0.201 13 D C 1.930 178.146 176.300 -0.140 0.000 0.986 13 D CA 1.288 55.218 54.000 -0.118 0.000 0.847 13 D CB -0.105 40.619 40.800 -0.126 0.000 0.942 13 D HN 0.371 nan 8.370 nan 0.000 0.467 14 I N 0.609 121.097 120.570 -0.136 0.000 2.162 14 I HA -0.188 3.982 4.170 -0.000 0.000 0.238 14 I C 2.305 178.368 176.117 -0.090 0.000 1.076 14 I CA 0.414 61.636 61.300 -0.131 0.000 1.353 14 I CB -0.104 37.827 38.000 -0.115 0.000 1.063 14 I HN -0.074 nan 8.210 nan 0.000 0.408 15 I N 0.841 121.370 120.570 -0.069 0.000 2.315 15 I HA -0.348 3.822 4.170 -0.000 0.000 0.251 15 I C 2.569 178.666 176.117 -0.033 0.000 1.125 15 I CA 1.679 62.960 61.300 -0.031 0.000 1.392 15 I CB -1.160 36.804 38.000 -0.060 0.000 1.065 15 I HN 0.476 nan 8.210 nan 0.000 0.424 16 Q N 0.749 120.511 119.800 -0.063 0.000 2.030 16 Q HA -0.220 4.120 4.340 -0.000 0.000 0.204 16 Q C 2.374 178.334 176.000 -0.068 0.000 0.986 16 Q CA 2.479 58.244 55.803 -0.063 0.000 0.843 16 Q CB -0.040 28.652 28.738 -0.077 0.000 0.904 16 Q HN 0.518 nan 8.270 nan 0.000 0.420 17 A N 0.806 123.567 122.820 -0.099 0.000 1.902 17 A HA -0.181 4.139 4.320 -0.000 0.000 0.217 17 A C 2.051 179.589 177.584 -0.077 0.000 1.181 17 A CA 1.148 53.112 52.037 -0.122 0.000 0.623 17 A CB -0.836 18.045 19.000 -0.198 0.000 0.818 17 A HN 0.551 nan 8.150 nan 0.000 0.443 18 L N -0.646 120.552 121.223 -0.042 0.000 1.989 18 L HA -0.226 4.114 4.340 -0.000 0.000 0.211 18 L C 2.910 179.792 176.870 0.020 0.000 1.071 18 L CA 1.693 56.537 54.840 0.007 0.000 0.749 18 L CB -0.518 41.567 42.059 0.045 0.000 0.890 18 L HN 0.438 nan 8.230 nan 0.000 0.431 19 A N -0.339 122.493 122.820 0.020 0.000 1.972 19 A HA -0.244 4.076 4.320 -0.000 0.000 0.219 19 A C 2.249 179.838 177.584 0.008 0.000 1.169 19 A CA 1.631 53.683 52.037 0.024 0.000 0.635 19 A CB -0.501 18.511 19.000 0.020 0.000 0.810 19 A HN 0.445 nan 8.150 nan 0.000 0.446 20 R N -1.364 119.130 120.500 -0.010 0.000 2.193 20 R HA 0.048 4.388 4.340 -0.000 0.000 0.213 20 R C 1.519 177.818 176.300 -0.002 0.000 1.055 20 R CA 0.581 56.669 56.100 -0.020 0.000 0.995 20 R CB -0.135 30.140 30.300 -0.042 0.000 0.893 20 R HN 0.368 nan 8.270 nan 0.000 0.459 21 L N -0.624 120.618 121.223 0.032 0.000 2.127 21 L HA 0.099 4.439 4.340 -0.000 0.000 0.203 21 L C 0.392 177.315 176.870 0.088 0.000 1.080 21 L CA 1.147 56.047 54.840 0.099 0.000 0.768 21 L CB 0.229 42.370 42.059 0.137 0.000 0.924 21 L HN -0.173 nan 8.230 nan 0.000 0.444 22 V N -1.995 117.949 119.914 0.049 0.000 3.087 22 V HA 0.293 4.413 4.120 -0.000 0.000 0.306 22 V C 0.207 176.305 176.094 0.007 0.000 1.187 22 V CA -0.915 61.403 62.300 0.030 0.000 0.999 22 V CB 2.183 34.014 31.823 0.013 0.000 1.049 22 V HN -0.145 nan 8.190 nan 0.000 0.431 23 D N 0.925 121.323 120.400 -0.003 0.000 2.123 23 D HA 0.062 4.702 4.640 -0.000 0.000 0.200 23 D C 0.510 176.787 176.300 -0.038 0.000 0.976 23 D CA 1.431 55.427 54.000 -0.007 0.000 0.831 23 D CB 0.510 41.307 40.800 -0.005 0.000 0.974 23 D HN 0.712 nan 8.370 nan 0.000 0.469 24 E N -0.990 119.154 120.200 -0.094 0.000 2.293 24 E HA 0.700 5.050 4.350 -0.000 0.000 0.270 24 E C -1.236 175.176 176.600 -0.313 0.000 0.879 24 E CA -0.741 55.537 56.400 -0.203 0.000 0.756 24 E CB 2.805 32.410 29.700 -0.157 0.000 1.208 24 E HN 0.046 nan 8.360 nan 0.000 0.428 25 A N 1.388 123.824 122.820 -0.639 0.000 2.583 25 A HA 0.759 5.079 4.320 -0.000 0.000 0.289 25 A C -1.630 175.395 177.584 -0.932 0.000 1.151 25 A CA -0.666 50.962 52.037 -0.682 0.000 0.695 25 A CB 1.940 20.595 19.000 -0.575 0.000 1.290 25 A HN 0.412 nan 8.150 nan 0.000 0.419 26 V N 0.701 120.309 119.914 -0.509 0.000 2.569 26 V HA 0.638 4.758 4.120 -0.000 0.000 0.301 26 V C -1.407 174.654 176.094 -0.055 0.000 1.044 26 V CA -0.531 61.589 62.300 -0.299 0.000 0.874 26 V CB 1.107 32.831 31.823 -0.166 0.000 1.002 26 V HN 0.794 nan 8.190 nan 0.000 0.424 27 L N 7.504 128.824 121.223 0.162 0.000 2.325 27 L HA 0.450 4.789 4.340 -0.000 0.000 0.284 27 L C 0.507 177.392 176.870 0.026 0.000 1.089 27 L CA -0.030 54.863 54.840 0.087 0.000 0.836 27 L CB 0.671 42.798 42.059 0.114 0.000 1.184 27 L HN 0.611 nan 8.230 nan 0.000 0.444 28 K N 5.025 125.401 120.400 -0.039 0.000 2.284 28 K HA 0.300 4.620 4.320 -0.000 0.000 0.287 28 K C -0.902 175.695 176.600 -0.006 0.000 1.081 28 K CA -0.303 56.009 56.287 0.042 0.000 0.910 28 K CB 0.491 33.015 32.500 0.040 0.000 1.088 28 K HN 0.208 nan 8.250 nan 0.000 0.478 29 F N 3.124 123.199 119.950 0.208 0.000 2.421 29 F HA 0.207 4.734 4.527 -0.000 0.000 0.358 29 F C 0.754 176.640 175.800 0.144 0.000 1.115 29 F CA -0.120 57.976 58.000 0.160 0.000 1.160 29 F CB 0.710 39.778 39.000 0.113 0.000 1.123 29 F HN 0.287 nan 8.300 nan 0.000 0.508 30 K N 1.790 122.361 120.400 0.284 0.000 2.312 30 K HA 0.326 4.646 4.320 -0.000 0.000 0.236 30 K C 0.761 177.516 176.600 0.258 0.000 1.079 30 K CA -0.888 55.531 56.287 0.219 0.000 0.900 30 K CB 1.230 33.822 32.500 0.152 0.000 1.297 30 K HN 0.505 nan 8.250 nan 0.000 0.498 31 Q N 0.713 120.628 119.800 0.192 0.000 2.170 31 Q HA -0.174 4.166 4.340 -0.000 0.000 0.203 31 Q C 0.070 176.202 176.000 0.221 0.000 0.976 31 Q CA 2.001 57.923 55.803 0.197 0.000 0.858 31 Q CB -0.008 28.803 28.738 0.122 0.000 0.907 31 Q HN 0.571 nan 8.270 nan 0.000 0.433 32 D N -2.099 118.384 120.400 0.139 0.000 2.520 32 D HA 0.199 4.839 4.640 -0.000 0.000 0.223 32 D C -0.204 176.081 176.300 -0.024 0.000 1.186 32 D CA -0.195 53.821 54.000 0.027 0.000 0.821 32 D CB 0.808 41.627 40.800 0.031 0.000 1.072 32 D HN -0.108 nan 8.370 nan 0.000 0.518 33 S N -0.665 115.080 115.700 0.074 0.000 2.567 33 S HA 0.560 5.030 4.470 -0.000 0.000 0.270 33 S C -1.977 172.734 174.600 0.185 0.000 1.152 33 S CA -0.709 57.545 58.200 0.089 0.000 0.835 33 S CB 1.587 64.833 63.200 0.076 0.000 1.115 33 S HN -0.059 nan 8.310 nan 0.000 0.459 34 V N 3.197 123.200 119.914 0.148 0.000 2.409 34 V HA 0.551 4.671 4.120 -0.000 0.000 0.291 34 V C -0.433 175.657 176.094 -0.007 0.000 1.020 34 V CA -0.467 61.839 62.300 0.011 0.000 0.848 34 V CB 1.415 33.187 31.823 -0.087 0.000 0.990 34 V HN 0.850 nan 8.190 nan 0.000 0.430 35 E N 4.389 124.566 120.200 -0.038 0.000 2.227 35 E HA 0.765 5.115 4.350 -0.000 0.000 0.268 35 E C -1.171 175.415 176.600 -0.023 0.000 0.907 35 E CA -0.837 55.561 56.400 -0.004 0.000 0.786 35 E CB 3.263 32.975 29.700 0.020 0.000 1.191 35 E HN 0.533 nan 8.360 nan 0.000 0.411 36 L N 1.546 122.770 121.223 0.002 0.000 2.482 36 L HA 0.558 4.898 4.340 -0.000 0.000 0.263 36 L C -1.917 174.962 176.870 0.016 0.000 0.957 36 L CA -0.746 54.096 54.840 0.005 0.000 0.836 36 L CB 1.830 43.902 42.059 0.021 0.000 1.324 36 L HN 0.370 nan 8.230 nan 0.000 0.406 37 V N 3.482 123.398 119.914 0.003 0.000 2.638 37 V HA 0.928 5.048 4.120 -0.000 0.000 0.306 37 V C -0.437 175.655 176.094 -0.004 0.000 1.052 37 V CA -0.212 62.094 62.300 0.010 0.000 0.885 37 V CB 1.594 33.420 31.823 0.006 0.000 0.999 37 V HN 0.889 nan 8.190 nan 0.000 0.424 38 A N 5.005 127.832 122.820 0.012 0.000 2.442 38 A HA 0.728 5.048 4.320 -0.000 0.000 0.284 38 A C -1.002 176.597 177.584 0.025 0.000 1.058 38 A CA -0.444 51.596 52.037 0.005 0.000 0.738 38 A CB 0.995 19.995 19.000 -0.000 0.000 1.242 38 A HN 0.791 nan 8.150 nan 0.000 0.421 39 L N 3.427 124.649 121.223 -0.003 0.000 2.426 39 L HA 0.149 4.489 4.340 -0.000 0.000 0.271 39 L C 0.827 177.735 176.870 0.064 0.000 1.169 39 L CA -0.369 54.465 54.840 -0.010 0.000 0.836 39 L CB 0.690 42.686 42.059 -0.105 0.000 1.112 39 L HN 0.934 nan 8.230 nan 0.000 0.465 40 D N 3.939 124.404 120.400 0.109 0.000 2.363 40 D HA -0.034 4.606 4.640 -0.000 0.000 0.240 40 D C 0.908 177.312 176.300 0.173 0.000 1.236 40 D CA -0.419 53.685 54.000 0.174 0.000 0.927 40 D CB 0.676 41.654 40.800 0.296 0.000 1.150 40 D HN 0.500 nan 8.370 nan 0.000 0.458 41 R N 0.933 121.527 120.500 0.157 0.000 2.133 41 R HA -0.192 4.148 4.340 -0.000 0.000 0.245 41 R C 1.930 178.317 176.300 0.146 0.000 1.137 41 R CA 2.084 58.258 56.100 0.124 0.000 0.947 41 R CB -0.800 29.555 30.300 0.092 0.000 0.865 41 R HN 0.547 nan 8.270 nan 0.000 0.437 42 A N -0.123 122.812 122.820 0.192 0.000 2.275 42 A HA 0.030 4.350 4.320 -0.000 0.000 0.212 42 A C -0.067 177.649 177.584 0.221 0.000 1.201 42 A CA -0.067 52.076 52.037 0.176 0.000 0.843 42 A CB -0.442 18.688 19.000 0.216 0.000 0.873 42 A HN 0.583 nan 8.150 nan 0.000 0.492 43 H N -2.169 116.925 119.070 0.040 0.000 2.941 43 H HA -0.148 4.408 4.556 -0.000 0.000 0.279 43 H C 0.679 175.983 175.328 -0.041 0.000 1.247 43 H CA 0.774 56.823 56.048 0.002 0.000 1.129 43 H CB -1.120 28.643 29.762 0.003 0.000 1.313 43 H HN 0.570 nan 8.280 nan 0.000 0.384 44 I N -0.327 120.227 120.570 -0.026 0.000 3.039 44 I HA -0.011 4.159 4.170 -0.000 0.000 0.270 44 I C 0.995 176.968 176.117 -0.241 0.000 1.150 44 I CA 0.999 62.190 61.300 -0.181 0.000 1.448 44 I CB 0.537 38.290 38.000 -0.412 0.000 1.197 44 I HN 0.196 nan 8.210 nan 0.000 0.450 45 S N 0.886 116.450 115.700 -0.227 0.000 2.513 45 S HA 0.654 5.124 4.470 -0.000 0.000 0.299 45 S C -0.969 173.583 174.600 -0.079 0.000 1.087 45 S CA -0.665 57.397 58.200 -0.229 0.000 1.012 45 S CB 2.540 65.629 63.200 -0.185 0.000 1.044 45 S HN 0.042 nan 8.310 nan 0.000 0.485 46 L N 2.915 124.065 121.223 -0.122 0.000 2.341 46 L HA 0.693 5.033 4.340 -0.000 0.000 0.278 46 L C -0.995 175.946 176.870 0.118 0.000 1.005 46 L CA -0.986 53.849 54.840 -0.008 0.000 0.818 46 L CB 1.374 43.407 42.059 -0.043 0.000 1.259 46 L HN 0.929 nan 8.230 nan 0.000 0.418 47 I N 3.410 124.098 120.570 0.196 0.000 2.404 47 I HA 0.562 4.732 4.170 -0.000 0.000 0.293 47 I C -0.767 175.430 176.117 0.132 0.000 0.992 47 I CA 0.108 61.554 61.300 0.242 0.000 1.149 47 I CB 1.468 39.600 38.000 0.220 0.000 1.315 47 I HN 0.652 nan 8.210 nan 0.000 0.446 48 S N 5.934 121.716 115.700 0.136 0.000 2.532 48 S HA 0.639 5.109 4.470 -0.000 0.000 0.299 48 S C -0.939 173.720 174.600 0.098 0.000 1.105 48 S CA -0.575 57.684 58.200 0.099 0.000 1.018 48 S CB 1.927 65.185 63.200 0.097 0.000 1.021 48 S HN 0.385 nan 8.310 nan 0.000 0.483 49 V N 3.227 123.182 119.914 0.068 0.000 2.604 49 V HA 0.614 4.734 4.120 -0.000 0.000 0.305 49 V C -0.528 175.599 176.094 0.055 0.000 1.043 49 V CA -0.863 61.470 62.300 0.054 0.000 0.888 49 V CB 1.824 33.663 31.823 0.026 0.000 0.995 49 V HN 0.877 nan 8.190 nan 0.000 0.429 50 N N 3.888 122.627 118.700 0.066 0.000 2.480 50 N HA 0.576 5.316 4.740 -0.000 0.000 0.289 50 N C -1.538 174.020 175.510 0.079 0.000 1.073 50 N CA -0.461 52.633 53.050 0.074 0.000 0.885 50 N CB 1.403 39.943 38.487 0.089 0.000 1.421 50 N HN 0.669 nan 8.380 nan 0.000 0.503 51 L N 4.250 125.540 121.223 0.112 0.000 2.366 51 L HA 0.542 4.882 4.340 -0.000 0.000 0.266 51 L C -2.234 174.795 176.870 0.266 0.000 1.010 51 L CA -1.923 53.022 54.840 0.175 0.000 0.879 51 L CB 1.523 43.725 42.059 0.239 0.000 1.228 51 L HN 0.399 nan 8.230 nan 0.000 0.439 52 P HA 0.021 nan 4.420 nan 0.000 0.267 52 P C 0.590 177.969 177.300 0.131 0.000 1.200 52 P CA -0.347 62.814 63.100 0.101 0.000 0.772 52 P CB 0.547 32.286 31.700 0.065 0.000 0.855 53 R N 1.234 121.626 120.500 -0.181 0.000 2.200 53 R HA -0.143 4.197 4.340 -0.000 0.000 0.234 53 R C 0.187 176.463 176.300 -0.040 0.000 1.127 53 R CA 1.175 56.943 56.100 -0.555 0.000 0.989 53 R CB -0.424 29.318 30.300 -0.929 0.000 0.869 53 R HN 0.357 nan 8.270 nan 0.000 0.459 57 K N 0.812 121.340 120.400 0.212 0.000 2.002 57 K HA -0.013 4.307 4.320 -0.000 0.000 0.209 57 K C -0.165 176.531 176.600 0.160 0.000 1.048 57 K CA 1.589 57.946 56.287 0.117 0.000 0.930 57 K CB 0.206 32.732 32.500 0.042 0.000 0.714 57 K HN 0.738 nan 8.250 nan 0.000 0.438 58 E N -1.004 119.319 120.200 0.206 0.000 2.212 58 E HA 0.191 4.541 4.350 -0.000 0.000 0.268 58 E C -1.829 174.918 176.600 0.245 0.000 0.902 58 E CA -0.658 55.843 56.400 0.168 0.000 0.779 58 E CB 1.669 31.419 29.700 0.084 0.000 1.172 58 E HN 0.073 nan 8.360 nan 0.000 0.409 59 Y N 2.115 122.436 120.300 0.034 0.000 2.294 59 Y HA 0.159 4.709 4.550 -0.000 0.000 0.329 59 Y C -1.512 174.360 175.900 -0.046 0.000 1.135 59 Y CA -0.683 57.398 58.100 -0.032 0.000 1.213 59 Y CB 1.101 39.554 38.460 -0.011 0.000 1.141 59 Y HN 0.410 nan 8.280 nan 0.000 0.446 60 D N 4.762 125.007 120.400 -0.258 0.000 2.432 60 D HA 0.485 5.125 4.640 -0.000 0.000 0.265 60 D C -1.709 174.416 176.300 -0.292 0.000 1.160 60 D CA -0.051 53.842 54.000 -0.178 0.000 0.911 60 D CB 0.830 41.545 40.800 -0.140 0.000 1.052 60 D HN 0.169 nan 8.370 nan 0.000 0.508 61 V N 4.331 124.113 119.914 -0.220 0.000 2.447 61 V HA 0.349 4.469 4.120 -0.000 0.000 0.292 61 V C 0.501 176.593 176.094 -0.003 0.000 1.021 61 V CA -0.807 61.397 62.300 -0.160 0.000 0.850 61 V CB 1.620 33.334 31.823 -0.181 0.000 1.005 61 V HN 0.376 nan 8.190 nan 0.000 0.426 62 N N 1.992 120.687 118.700 -0.008 0.000 2.322 62 N HA 0.155 4.895 4.740 -0.000 0.000 0.181 62 N C 0.008 175.548 175.510 0.049 0.000 1.088 62 N CA 0.343 53.408 53.050 0.025 0.000 0.885 62 N CB 0.755 39.246 38.487 0.006 0.000 1.013 62 N HN 0.668 nan 8.380 nan 0.000 0.472 63 D N -0.090 120.349 120.400 0.064 0.000 2.579 63 D HA 0.089 4.729 4.640 -0.000 0.000 0.257 63 D C -1.095 175.287 176.300 0.137 0.000 1.176 63 D CA -0.472 53.582 54.000 0.090 0.000 0.914 63 D CB 2.095 42.943 40.800 0.082 0.000 1.431 63 D HN -0.130 nan 8.370 nan 0.000 0.454 64 E N 0.992 121.275 120.200 0.138 0.000 2.417 64 E HA 0.097 4.447 4.350 -0.000 0.000 0.261 64 E C -1.149 175.595 176.600 0.240 0.000 1.000 64 E CA 0.119 56.622 56.400 0.172 0.000 0.919 64 E CB 0.350 30.118 29.700 0.113 0.000 0.955 64 E HN 0.188 nan 8.360 nan 0.000 0.455 65 F N 4.296 124.333 119.950 0.144 0.000 2.477 65 F HA 0.357 4.884 4.527 -0.000 0.000 0.335 65 F C -0.739 175.213 175.800 0.252 0.000 1.130 65 F CA -0.870 57.226 58.000 0.160 0.000 0.948 65 F CB 1.141 40.207 39.000 0.110 0.000 1.154 65 F HN 0.231 nan 8.300 nan 0.000 0.439 66 K N 7.330 127.468 120.400 -0.437 0.000 2.253 66 K HA 0.220 4.540 4.320 -0.000 0.000 0.277 66 K C -1.142 175.319 176.600 -0.231 0.000 1.053 66 K CA -0.400 55.762 56.287 -0.208 0.000 0.892 66 K CB 1.197 33.607 32.500 -0.149 0.000 1.102 66 K HN 0.676 nan 8.250 nan 0.000 0.469 67 F N 2.853 122.833 119.950 0.050 0.000 2.303 67 F HA 0.343 4.870 4.527 -0.000 0.000 0.368 67 F C 0.359 176.325 175.800 0.276 0.000 1.105 67 F CA -0.883 57.280 58.000 0.271 0.000 1.153 67 F CB 0.616 39.991 39.000 0.624 0.000 1.362 67 F HN 0.558 nan 8.300 nan 0.000 0.511 68 G N 5.980 114.861 108.800 0.135 0.000 2.353 68 G HA2 0.425 4.385 3.960 -0.000 0.000 0.284 68 G HA3 0.425 4.385 3.960 -0.000 0.000 0.284 68 G C -1.446 173.377 174.900 -0.128 0.000 1.172 68 G CA -0.372 44.647 45.100 -0.135 0.000 0.854 68 G HN 0.717 nan 8.290 nan 0.000 0.485 69 F N -0.226 119.529 119.950 -0.324 0.000 2.626 69 F HA 0.526 5.053 4.527 -0.000 0.000 0.311 69 F C -0.674 175.066 175.800 -0.101 0.000 1.088 69 F CA -1.948 55.906 58.000 -0.243 0.000 0.949 69 F CB 1.606 40.306 39.000 -0.500 0.000 1.322 69 F HN 0.392 nan 8.300 nan 0.000 0.461 70 N N 1.247 120.071 118.700 0.207 0.000 2.399 70 N HA 0.147 4.887 4.740 -0.000 0.000 0.259 70 N C 1.212 176.911 175.510 0.315 0.000 1.160 70 N CA 0.577 53.728 53.050 0.169 0.000 0.946 70 N CB 1.086 39.667 38.487 0.156 0.000 1.156 70 N HN 0.897 nan 8.380 nan 0.000 0.489 71 T N 1.217 115.905 114.554 0.222 0.000 2.665 71 T HA -0.326 4.024 4.350 -0.000 0.000 0.268 71 T C 1.618 176.425 174.700 0.178 0.000 1.035 71 T CA 1.479 63.750 62.100 0.284 0.000 1.151 71 T CB -0.427 68.523 68.868 0.138 0.000 0.862 71 T HN 0.546 nan 8.240 nan 0.000 0.438 72 Q N -0.130 119.748 119.800 0.130 0.000 2.135 72 Q HA -0.114 4.226 4.340 -0.000 0.000 0.204 72 Q C 1.976 178.039 176.000 0.106 0.000 0.981 72 Q CA 1.832 57.690 55.803 0.092 0.000 0.856 72 Q CB -0.653 28.136 28.738 0.084 0.000 0.902 72 Q HN 0.837 nan 8.270 nan 0.000 0.425 73 Y N -0.379 119.949 120.300 0.047 0.000 2.220 73 Y HA -0.022 4.528 4.550 -0.000 0.000 0.291 73 Y C 0.724 176.612 175.900 -0.020 0.000 1.129 73 Y CA 0.282 58.399 58.100 0.029 0.000 1.161 73 Y CB -0.227 38.270 38.460 0.061 0.000 0.997 73 Y HN 0.229 nan 8.280 nan 0.000 0.522 77 I N 1.049 121.295 120.570 -0.539 0.000 2.394 77 I HA -0.074 4.096 4.170 -0.000 0.000 0.251 77 I C 1.643 177.520 176.117 -0.400 0.000 1.136 77 I CA 1.407 62.285 61.300 -0.704 0.000 1.425 77 I CB -0.175 37.055 38.000 -1.284 0.000 1.079 77 I HN 0.102 nan 8.210 nan 0.000 0.425 78 L N 0.289 121.337 121.223 -0.292 0.000 2.240 78 L HA -0.003 4.337 4.340 -0.000 0.000 0.211 78 L C 2.403 179.207 176.870 -0.111 0.000 1.106 78 L CA 0.961 55.698 54.840 -0.171 0.000 0.793 78 L CB -0.682 41.287 42.059 -0.149 0.000 0.927 78 L HN 0.232 nan 8.230 nan 0.000 0.446 79 K N 0.120 120.452 120.400 -0.114 0.000 2.365 79 K HA -0.101 4.219 4.320 -0.000 0.000 0.199 79 K C 2.070 178.646 176.600 -0.040 0.000 1.045 79 K CA 1.137 57.383 56.287 -0.068 0.000 0.962 79 K CB -0.068 32.394 32.500 -0.063 0.000 0.759 79 K HN 0.298 nan 8.250 nan 0.000 0.469 80 V N -0.453 119.439 119.914 -0.037 0.000 2.469 80 V HA -0.094 4.026 4.120 -0.000 0.000 0.251 80 V C 0.961 177.066 176.094 0.019 0.000 1.064 80 V CA 1.187 63.496 62.300 0.016 0.000 1.066 80 V CB -0.803 31.073 31.823 0.088 0.000 0.667 80 V HN 0.125 nan 8.190 nan 0.000 0.461 81 A N 0.829 123.653 122.820 0.007 0.000 2.328 81 A HA 0.584 4.904 4.320 -0.000 0.000 0.284 81 A C 1.085 178.669 177.584 0.000 0.000 1.160 81 A CA -0.335 51.708 52.037 0.010 0.000 0.818 81 A CB 0.648 19.657 19.000 0.014 0.000 1.087 81 A HN 0.529 nan 8.150 nan 0.000 0.504 82 K N 2.282 122.683 120.400 0.003 0.000 2.325 82 K HA 0.079 4.399 4.320 -0.000 0.000 0.203 82 K C 0.917 177.515 176.600 -0.003 0.000 1.128 82 K CA 0.324 56.609 56.287 -0.002 0.000 0.931 82 K CB -0.159 32.341 32.500 -0.001 0.000 1.125 82 K HN 0.875 nan 8.250 nan 0.000 0.487 83 R N 2.090 122.590 120.500 -0.001 0.000 2.574 83 R HA 0.241 4.581 4.340 -0.000 0.000 0.266 83 R C 0.040 176.340 176.300 -0.001 0.000 1.157 83 R CA -0.700 55.399 56.100 -0.003 0.000 1.187 83 R CB 0.422 30.720 30.300 -0.003 0.000 1.179 83 R HN -0.186 nan 8.270 nan 0.000 0.600 84 K N 0.931 121.328 120.400 -0.005 0.000 2.419 84 K HA -0.016 4.304 4.320 -0.000 0.000 0.282 84 K C -1.001 175.596 176.600 -0.004 0.000 1.056 84 K CA 0.540 56.823 56.287 -0.006 0.000 1.035 84 K CB 0.362 32.852 32.500 -0.017 0.000 0.921 84 K HN 0.589 nan 8.250 nan 0.000 0.472 85 E N 2.396 122.600 120.200 0.005 0.000 2.314 85 E HA 0.342 4.692 4.350 -0.000 0.000 0.272 85 E C -1.234 175.379 176.600 0.021 0.000 0.884 85 E CA -1.098 55.308 56.400 0.011 0.000 0.753 85 E CB 1.928 31.641 29.700 0.021 0.000 1.213 85 E HN 0.702 nan 8.360 nan 0.000 0.432 86 A N 2.776 125.606 122.820 0.016 0.000 2.425 86 A HA 0.389 4.709 4.320 -0.000 0.000 0.249 86 A C -0.242 177.385 177.584 0.072 0.000 1.084 86 A CA -0.163 51.892 52.037 0.030 0.000 0.781 86 A CB 0.166 19.173 19.000 0.013 0.000 1.019 86 A HN 0.668 nan 8.150 nan 0.000 0.490 87 I N 0.926 121.570 120.570 0.124 0.000 2.412 87 I HA 0.485 4.654 4.170 -0.000 0.000 0.296 87 I C -0.178 176.023 176.117 0.140 0.000 0.987 87 I CA -0.369 61.010 61.300 0.130 0.000 1.180 87 I CB 1.207 39.294 38.000 0.145 0.000 1.340 87 I HN 0.791 nan 8.210 nan 0.000 0.455 88 E N 7.902 128.155 120.200 0.089 0.000 2.191 88 E HA 0.503 4.853 4.350 -0.000 0.000 0.263 88 E C -1.581 175.018 176.600 -0.002 0.000 0.881 88 E CA -0.645 55.785 56.400 0.050 0.000 0.757 88 E CB 1.425 31.140 29.700 0.025 0.000 1.147 88 E HN 0.596 nan 8.360 nan 0.000 0.414 89 I N 3.471 124.007 120.570 -0.058 0.000 2.406 89 I HA 0.652 4.822 4.170 -0.000 0.000 0.290 89 I C -0.296 175.621 176.117 -0.333 0.000 0.999 89 I CA -0.574 60.614 61.300 -0.188 0.000 1.124 89 I CB 1.853 39.742 38.000 -0.186 0.000 1.289 89 I HN 0.531 nan 8.210 nan 0.000 0.441 90 A N 4.132 126.746 122.820 -0.345 0.000 2.527 90 A HA 0.915 5.235 4.320 -0.000 0.000 0.293 90 A C -0.950 176.367 177.584 -0.445 0.000 1.117 90 A CA -0.605 51.199 52.037 -0.388 0.000 0.723 90 A CB 2.223 21.072 19.000 -0.253 0.000 1.313 90 A HN 0.547 nan 8.150 nan 0.000 0.411 91 S N -0.956 114.441 115.700 -0.505 0.000 2.533 91 S HA 0.491 4.961 4.470 -0.000 0.000 0.271 91 S C -0.097 174.282 174.600 -0.369 0.000 1.143 91 S CA -0.076 57.823 58.200 -0.501 0.000 0.891 91 S CB 1.847 64.459 63.200 -0.981 0.000 1.105 91 S HN 0.804 nan 8.310 nan 0.000 0.468 92 E N 1.445 121.517 120.200 -0.214 0.000 2.332 92 E HA 0.251 4.601 4.350 -0.000 0.000 0.202 92 E C 0.063 176.622 176.600 -0.068 0.000 0.877 92 E CA 0.218 56.538 56.400 -0.132 0.000 0.979 92 E CB 0.490 30.137 29.700 -0.089 0.000 0.969 92 E HN 0.704 nan 8.360 nan 0.000 0.495 93 S N -0.395 115.294 115.700 -0.017 0.000 2.632 93 S HA 0.385 4.854 4.470 -0.000 0.000 0.289 93 S C -2.300 172.413 174.600 0.188 0.000 1.115 93 S CA -1.279 56.959 58.200 0.062 0.000 0.889 93 S CB 1.648 64.876 63.200 0.047 0.000 1.116 93 S HN -0.128 nan 8.310 nan 0.000 0.486 94 P HA 0.067 nan 4.420 nan 0.000 0.234 94 P C -0.181 177.240 177.300 0.202 0.000 1.167 94 P CA 0.910 64.183 63.100 0.288 0.000 0.763 94 P CB -0.102 31.680 31.700 0.136 0.000 0.835 95 D N -1.250 119.244 120.400 0.158 0.000 2.369 95 D HA 0.116 4.756 4.640 -0.000 0.000 0.211 95 D C 0.122 176.501 176.300 0.132 0.000 1.077 95 D CA 0.516 54.587 54.000 0.118 0.000 0.842 95 D CB 0.367 41.212 40.800 0.076 0.000 0.947 95 D HN 0.012 nan 8.370 nan 0.000 0.509 96 S N -0.125 115.671 115.700 0.159 0.000 2.566 96 S HA 0.466 4.936 4.470 -0.000 0.000 0.273 96 S C -1.263 173.387 174.600 0.084 0.000 1.157 96 S CA -0.562 57.707 58.200 0.114 0.000 0.938 96 S CB 1.299 64.534 63.200 0.059 0.000 1.087 96 S HN -0.209 nan 8.310 nan 0.000 0.474 97 V N 5.605 125.544 119.914 0.041 0.000 2.513 97 V HA 0.608 4.728 4.120 -0.000 0.000 0.299 97 V C -0.457 175.575 176.094 -0.105 0.000 1.035 97 V CA -0.596 61.619 62.300 -0.142 0.000 0.889 97 V CB 1.752 33.289 31.823 -0.476 0.000 0.988 97 V HN 0.827 nan 8.190 nan 0.000 0.440 98 I N 5.588 126.069 120.570 -0.148 0.000 2.382 98 I HA 0.441 4.611 4.170 -0.000 0.000 0.286 98 I C -0.684 175.391 176.117 -0.070 0.000 1.002 98 I CA -0.289 60.971 61.300 -0.066 0.000 1.135 98 I CB 1.303 39.260 38.000 -0.071 0.000 1.288 98 I HN 0.359 nan 8.210 nan 0.000 0.448 99 I N 6.030 126.622 120.570 0.036 0.000 2.339 99 I HA 0.355 4.525 4.170 -0.000 0.000 0.290 99 I C -0.403 175.812 176.117 0.162 0.000 0.994 99 I CA -0.485 60.853 61.300 0.065 0.000 1.191 99 I CB 1.210 39.258 38.000 0.079 0.000 1.343 99 I HN 0.532 nan 8.210 nan 0.000 0.458 100 N N 6.950 125.708 118.700 0.096 0.000 2.392 100 N HA 0.458 5.198 4.740 -0.000 0.000 0.283 100 N C -0.889 174.688 175.510 0.112 0.000 1.003 100 N CA -0.570 52.545 53.050 0.107 0.000 0.892 100 N CB 2.809 41.322 38.487 0.043 0.000 1.193 100 N HN 0.370 nan 8.380 nan 0.000 0.487 101 I N 4.137 124.797 120.570 0.150 0.000 2.354 101 I HA 0.328 4.497 4.170 -0.000 0.000 0.286 101 I C 0.459 176.625 176.117 0.082 0.000 1.007 101 I CA -0.708 60.663 61.300 0.119 0.000 1.167 101 I CB 0.766 38.861 38.000 0.159 0.000 1.320 101 I HN 0.427 nan 8.210 nan 0.000 0.458 102 I N 4.311 124.914 120.570 0.055 0.000 2.312 102 I HA 0.855 5.025 4.170 -0.000 0.000 0.290 102 I C 0.184 176.316 176.117 0.025 0.000 1.008 102 I CA 0.232 61.552 61.300 0.033 0.000 1.226 102 I CB 1.374 39.387 38.000 0.022 0.000 1.371 102 I HN 0.531 nan 8.210 nan 0.000 0.468 103 G N 3.621 112.433 108.800 0.020 0.000 3.183 103 G HA2 0.295 4.255 3.960 -0.000 0.000 0.247 103 G HA3 0.295 4.255 3.960 -0.000 0.000 0.247 103 G C 0.513 175.417 174.900 0.007 0.000 1.211 103 G CA 0.042 45.150 45.100 0.013 0.000 0.835 103 G HN 0.682 nan 8.290 nan 0.000 0.604 104 S N -1.162 114.540 115.700 0.005 0.000 2.407 104 S HA -0.045 4.425 4.470 -0.000 0.000 0.235 104 S C 1.001 175.601 174.600 0.000 0.000 1.036 104 S CA 1.888 60.089 58.200 0.001 0.000 1.013 104 S CB -0.382 62.819 63.200 0.001 0.000 0.820 104 S HN 0.496 nan 8.310 nan 0.000 0.476 105 T N 1.933 116.489 114.554 0.003 0.000 2.863 105 T HA 0.436 4.786 4.350 -0.000 0.000 0.285 105 T C -0.861 173.841 174.700 0.003 0.000 1.009 105 T CA -0.715 61.384 62.100 -0.001 0.000 0.989 105 T CB 1.390 70.257 68.868 -0.002 0.000 1.004 105 T HN 0.428 nan 8.240 nan 0.000 0.455 106 N N 2.672 121.368 118.700 -0.006 0.000 2.527 106 N HA 0.210 4.950 4.740 -0.000 0.000 0.236 106 N C -0.073 175.421 175.510 -0.027 0.000 0.999 106 N CA -0.846 52.201 53.050 -0.005 0.000 0.935 106 N CB 0.338 38.819 38.487 -0.010 0.000 1.132 106 N HN 0.368 nan 8.380 nan 0.000 0.511 107 R N 2.672 123.167 120.500 -0.009 0.000 2.198 107 R HA 0.233 4.573 4.340 -0.000 0.000 0.339 107 R C -0.589 175.625 176.300 -0.144 0.000 1.020 107 R CA -0.511 55.527 56.100 -0.103 0.000 0.864 107 R CB 0.786 31.046 30.300 -0.067 0.000 1.105 107 R HN 0.589 nan 8.270 nan 0.000 0.463 108 E N 3.212 123.247 120.200 -0.274 0.000 2.216 108 E HA 0.349 4.699 4.350 -0.000 0.000 0.279 108 E C -1.386 174.982 176.600 -0.387 0.000 0.997 108 E CA -0.615 55.683 56.400 -0.170 0.000 0.817 108 E CB 0.792 30.430 29.700 -0.104 0.000 1.096 108 E HN 0.459 nan 8.360 nan 0.000 0.393 109 F N 3.466 123.431 119.950 0.024 0.000 2.496 109 F HA 0.274 4.801 4.527 -0.000 0.000 0.341 109 F C 0.068 175.903 175.800 0.059 0.000 1.134 109 F CA -1.024 57.015 58.000 0.064 0.000 0.968 109 F CB 1.444 40.498 39.000 0.089 0.000 1.205 109 F HN 0.364 nan 8.300 nan 0.000 0.436 110 N N 3.538 122.351 118.700 0.187 0.000 2.558 110 N HA 0.303 5.043 4.740 -0.000 0.000 0.233 110 N C -1.170 174.437 175.510 0.162 0.000 1.038 110 N CA -0.019 53.105 53.050 0.123 0.000 0.934 110 N CB 0.868 39.391 38.487 0.061 0.000 1.175 110 N HN 0.283 nan 8.380 nan 0.000 0.512 111 V N 3.115 123.139 119.914 0.182 0.000 2.439 111 V HA 0.367 4.487 4.120 -0.000 0.000 0.282 111 V C 0.761 176.956 176.094 0.169 0.000 1.039 111 V CA -0.942 61.487 62.300 0.216 0.000 0.913 111 V CB 1.247 33.280 31.823 0.351 0.000 0.983 111 V HN 0.437 nan 8.190 nan 0.000 0.460 112 R N 3.778 124.357 120.500 0.131 0.000 2.347 112 R HA 0.183 4.523 4.340 -0.000 0.000 0.304 112 R C 0.221 176.628 176.300 0.178 0.000 1.072 112 R CA 0.097 56.270 56.100 0.120 0.000 0.980 112 R CB 0.026 30.367 30.300 0.068 0.000 0.986 112 R HN 0.780 nan 8.270 nan 0.000 0.448 113 N N 3.334 122.154 118.700 0.201 0.000 2.518 113 N HA 0.103 4.843 4.740 -0.000 0.000 0.266 113 N C -1.029 174.574 175.510 0.156 0.000 1.196 113 N CA 0.060 53.267 53.050 0.261 0.000 0.947 113 N CB 0.538 39.178 38.487 0.255 0.000 1.098 113 N HN 0.444 nan 8.380 nan 0.000 0.450 114 L N 2.171 123.478 121.223 0.140 0.000 2.307 114 L HA 0.323 4.663 4.340 -0.000 0.000 0.284 114 L C 0.598 177.473 176.870 0.009 0.000 1.023 114 L CA -0.571 54.299 54.840 0.049 0.000 0.810 114 L CB 1.313 43.381 42.059 0.015 0.000 1.231 114 L HN 0.408 nan 8.230 nan 0.000 0.423 115 E N 2.420 122.617 120.200 -0.006 0.000 2.166 115 E HA 0.206 4.556 4.350 -0.000 0.000 0.279 115 E C -1.020 175.555 176.600 -0.042 0.000 1.095 115 E CA -0.265 56.119 56.400 -0.026 0.000 0.888 115 E CB 1.168 30.858 29.700 -0.018 0.000 1.041 115 E HN 0.227 nan 8.360 nan 0.000 0.414 116 V N 3.473 123.349 119.914 -0.064 0.000 2.394 116 V HA 0.067 4.187 4.120 -0.000 0.000 0.282 116 V C 0.011 176.067 176.094 -0.062 0.000 1.031 116 V CA -0.683 61.568 62.300 -0.081 0.000 0.881 116 V CB 1.835 33.574 31.823 -0.139 0.000 0.982 116 V HN 0.636 nan 8.190 nan 0.000 0.451 117 S N 5.079 120.749 115.700 -0.049 0.000 2.589 117 S HA 0.092 4.562 4.470 -0.000 0.000 0.306 117 S C 0.035 174.616 174.600 -0.032 0.000 1.221 117 S CA 0.076 58.257 58.200 -0.032 0.000 1.159 117 S CB -0.368 62.819 63.200 -0.022 0.000 0.990 117 S HN 0.708 nan 8.310 nan 0.000 0.514 118 E N 2.345 122.527 120.200 -0.029 0.000 2.191 118 E HA 0.284 4.634 4.350 -0.000 0.000 0.274 118 E C -0.327 176.268 176.600 -0.008 0.000 0.948 118 E CA -0.692 55.693 56.400 -0.025 0.000 0.802 118 E CB 1.233 30.914 29.700 -0.032 0.000 1.137 118 E HN 0.675 nan 8.360 nan 0.000 0.397 119 Q N 1.646 121.445 119.800 -0.001 0.000 2.310 119 Q HA 0.336 4.676 4.340 -0.000 0.000 0.270 119 Q C -0.723 175.274 176.000 -0.005 0.000 1.025 119 Q CA -0.823 54.984 55.803 0.006 0.000 0.772 119 Q CB 1.828 30.585 28.738 0.031 0.000 1.253 119 Q HN 0.373 nan 8.270 nan 0.000 0.450 120 E N 3.412 123.608 120.200 -0.006 0.000 2.558 120 E HA -0.042 4.308 4.350 -0.000 0.000 0.255 120 E C -0.728 175.861 176.600 -0.018 0.000 0.968 120 E CA -0.070 56.324 56.400 -0.010 0.000 0.939 120 E CB 0.587 30.283 29.700 -0.007 0.000 0.921 120 E HN 0.593 nan 8.360 nan 0.000 0.477 121 I N 7.541 128.096 120.570 -0.026 0.000 2.312 121 I HA 0.264 4.434 4.170 -0.000 0.000 0.290 121 I C -2.174 173.925 176.117 -0.030 0.000 1.008 121 I CA -2.648 58.628 61.300 -0.039 0.000 1.226 121 I CB 1.047 39.013 38.000 -0.058 0.000 1.371 121 I HN 0.528 nan 8.210 nan 0.000 0.468 122 P HA 0.049 nan 4.420 nan 0.000 0.260 122 P C -0.075 177.209 177.300 -0.028 0.000 1.207 122 P CA 0.166 63.251 63.100 -0.026 0.000 0.780 122 P CB 0.208 31.892 31.700 -0.026 0.000 0.789 123 E N 3.059 123.245 120.200 -0.022 0.000 2.481 123 E HA -0.092 4.258 4.350 -0.000 0.000 0.263 123 E C 0.963 177.544 176.600 -0.031 0.000 0.992 123 E CA -0.350 56.038 56.400 -0.021 0.000 0.938 123 E CB 0.500 30.190 29.700 -0.016 0.000 0.933 123 E HN 0.223 nan 8.360 nan 0.000 0.453 124 I N 3.046 123.597 120.570 -0.031 0.000 2.201 124 I HA -0.238 3.932 4.170 -0.000 0.000 0.233 124 I C 0.799 176.876 176.117 -0.068 0.000 1.067 124 I CA 0.997 62.269 61.300 -0.046 0.000 1.354 124 I CB -1.790 36.191 38.000 -0.031 0.000 1.108 124 I HN 0.803 nan 8.210 nan 0.000 0.411 125 N N 2.809 121.468 118.700 -0.069 0.000 2.676 125 N HA -0.241 4.499 4.740 -0.000 0.000 0.290 125 N C -0.747 174.671 175.510 -0.153 0.000 1.109 125 N CA 0.338 53.331 53.050 -0.097 0.000 0.779 125 N CB -1.533 36.907 38.487 -0.077 0.000 0.947 125 N HN 0.445 nan 8.380 nan 0.000 0.566 126 L N 0.682 121.762 121.223 -0.237 0.000 2.334 126 L HA 0.271 4.611 4.340 -0.000 0.000 0.276 126 L C 0.510 177.034 176.870 -0.576 0.000 1.014 126 L CA -0.864 53.739 54.840 -0.396 0.000 0.815 126 L CB 1.578 43.363 42.059 -0.456 0.000 1.268 126 L HN 0.293 nan 8.230 nan 0.000 0.428 127 Q N 3.017 122.535 119.800 -0.469 0.000 2.293 127 Q HA 0.355 4.695 4.340 -0.000 0.000 0.251 127 Q C -1.140 174.524 176.000 -0.559 0.000 0.930 127 Q CA 0.114 55.686 55.803 -0.385 0.000 0.893 127 Q CB 1.336 29.942 28.738 -0.220 0.000 1.215 127 Q HN 0.325 nan 8.270 nan 0.000 0.425 128 F N 0.837 120.722 119.950 -0.108 0.000 2.450 128 F HA 0.188 4.715 4.527 -0.000 0.000 0.332 128 F C 1.370 177.053 175.800 -0.195 0.000 1.093 128 F CA -0.683 57.235 58.000 -0.137 0.000 1.003 128 F CB 1.387 40.315 39.000 -0.121 0.000 1.151 128 F HN 0.438 nan 8.300 nan 0.000 0.474 129 D N 1.991 122.366 120.400 -0.042 0.000 2.144 129 D HA -0.028 4.612 4.640 -0.000 0.000 0.199 129 D C 0.284 176.390 176.300 -0.324 0.000 0.984 129 D CA 1.827 55.693 54.000 -0.223 0.000 0.834 129 D CB 0.327 40.971 40.800 -0.260 0.000 0.955 129 D HN 0.207 nan 8.370 nan 0.000 0.465 130 I N -0.763 119.612 120.570 -0.324 0.000 2.722 130 I HA 0.125 4.295 4.170 -0.000 0.000 0.295 130 I C -0.775 175.240 176.117 -0.170 0.000 1.161 130 I CA -0.531 60.597 61.300 -0.287 0.000 1.032 130 I CB 2.519 40.268 38.000 -0.418 0.000 1.244 130 I HN -0.253 nan 8.210 nan 0.000 0.421 131 S N 4.114 119.779 115.700 -0.059 0.000 2.619 131 S HA 0.966 5.436 4.470 -0.000 0.000 0.280 131 S C -1.107 173.496 174.600 0.004 0.000 1.150 131 S CA -0.551 57.623 58.200 -0.042 0.000 0.978 131 S CB 1.889 65.051 63.200 -0.064 0.000 1.041 131 S HN 0.932 nan 8.310 nan 0.000 0.485 132 A N 2.242 125.070 122.820 0.013 0.000 2.454 132 A HA 0.878 5.198 4.320 -0.000 0.000 0.302 132 A C -0.374 177.182 177.584 -0.047 0.000 1.079 132 A CA -0.881 51.165 52.037 0.015 0.000 0.731 132 A CB 1.738 20.783 19.000 0.075 0.000 1.299 132 A HN 0.808 nan 8.150 nan 0.000 0.413 133 T N 2.351 116.873 114.554 -0.052 0.000 2.788 133 T HA 0.574 4.924 4.350 -0.000 0.000 0.296 133 T C -0.007 174.659 174.700 -0.057 0.000 1.009 133 T CA 0.015 62.067 62.100 -0.080 0.000 0.949 133 T CB -0.136 68.671 68.868 -0.102 0.000 0.946 133 T HN 0.713 nan 8.240 nan 0.000 0.453 134 I N -0.178 120.339 120.570 -0.088 0.000 3.206 134 I HA 0.823 4.993 4.170 -0.000 0.000 0.313 134 I C 0.265 176.404 176.117 0.037 0.000 1.103 134 I CA -1.289 59.949 61.300 -0.103 0.000 0.985 134 I CB 1.942 39.593 38.000 -0.582 0.000 1.240 134 I HN 0.498 nan 8.210 nan 0.000 0.464 135 S N 1.637 117.345 115.700 0.014 0.000 2.549 135 S HA 0.206 4.675 4.470 -0.000 0.000 0.279 135 S C 0.778 175.358 174.600 -0.033 0.000 1.321 135 S CA -0.061 58.087 58.200 -0.088 0.000 1.054 135 S CB 1.154 64.280 63.200 -0.124 0.000 0.899 135 S HN 0.709 nan 8.310 nan 0.000 0.497 136 S N 2.784 118.468 115.700 -0.026 0.000 2.348 136 S HA -0.134 4.336 4.470 -0.000 0.000 0.221 136 S C 1.473 176.161 174.600 0.148 0.000 1.033 136 S CA 1.276 59.543 58.200 0.110 0.000 1.010 136 S CB -0.706 62.567 63.200 0.122 0.000 0.891 136 S HN 0.873 nan 8.310 nan 0.000 0.442 137 D N 1.286 121.722 120.400 0.060 0.000 2.154 137 D HA -0.136 4.504 4.640 -0.000 0.000 0.190 137 D C 2.150 178.520 176.300 0.117 0.000 1.003 137 D CA 1.590 55.628 54.000 0.064 0.000 0.849 137 D CB -0.832 39.981 40.800 0.021 0.000 0.942 137 D HN 0.457 nan 8.370 nan 0.000 0.446 138 G N -0.211 108.682 108.800 0.155 0.000 2.446 138 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.217 138 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.217 138 G C 1.592 176.702 174.900 0.349 0.000 1.168 138 G CA 0.668 45.955 45.100 0.311 0.000 0.771 138 G HN 0.321 nan 8.290 nan 0.000 0.551 139 F N 1.378 121.355 119.950 0.045 0.000 2.216 139 F HA 0.064 4.591 4.527 0.000 0.000 0.300 139 F C 2.500 178.346 175.800 0.077 0.000 1.085 139 F CA 1.875 59.890 58.000 0.026 0.000 1.326 139 F CB 0.005 38.968 39.000 -0.060 0.000 1.027 139 F HN 0.063 nan 8.300 nan 0.000 0.497 140 K N 0.001 120.456 120.400 0.092 0.000 1.973 140 K HA -0.145 4.175 4.320 -0.000 0.000 0.210 140 K C 2.282 178.851 176.600 -0.051 0.000 1.045 140 K CA 1.695 57.978 56.287 -0.006 0.000 0.937 140 K CB -0.515 32.021 32.500 0.059 0.000 0.721 140 K HN 0.235 nan 8.250 nan 0.000 0.438 141 S N 0.979 116.689 115.700 0.015 0.000 2.372 141 S HA -0.239 4.231 4.470 -0.000 0.000 0.227 141 S C 2.065 176.658 174.600 -0.012 0.000 1.044 141 S CA 1.559 59.766 58.200 0.012 0.000 1.050 141 S CB -0.456 62.772 63.200 0.048 0.000 0.901 141 S HN 0.542 nan 8.310 nan 0.000 0.447 142 A N 1.214 124.045 122.820 0.018 0.000 1.851 142 A HA -0.095 4.225 4.320 -0.000 0.000 0.216 142 A C 2.162 179.683 177.584 -0.104 0.000 1.195 142 A CA 1.558 53.598 52.037 0.005 0.000 0.622 142 A CB -0.842 18.260 19.000 0.169 0.000 0.831 142 A HN 0.462 nan 8.150 nan 0.000 0.444 143 I N -0.250 120.168 120.570 -0.254 0.000 2.226 143 I HA -0.238 3.932 4.170 -0.000 0.000 0.245 143 I C 2.752 178.791 176.117 -0.130 0.000 1.100 143 I CA 1.424 62.573 61.300 -0.253 0.000 1.374 143 I CB -0.139 37.588 38.000 -0.455 0.000 1.057 143 I HN 0.283 nan 8.210 nan 0.000 0.413 144 S N 0.270 115.905 115.700 -0.108 0.000 2.359 144 S HA -0.279 4.190 4.470 -0.000 0.000 0.223 144 S C 1.839 176.412 174.600 -0.045 0.000 1.039 144 S CA 1.674 59.837 58.200 -0.062 0.000 1.042 144 S CB -0.421 62.751 63.200 -0.046 0.000 0.915 144 S HN 0.465 nan 8.310 nan 0.000 0.439 145 E N 0.212 120.387 120.200 -0.043 0.000 2.070 145 E HA -0.155 4.195 4.350 -0.000 0.000 0.197 145 E C 2.142 178.725 176.600 -0.029 0.000 1.004 145 E CA 1.579 57.959 56.400 -0.033 0.000 0.805 145 E CB -0.238 29.442 29.700 -0.033 0.000 0.744 145 E HN 0.316 nan 8.360 nan 0.000 0.451 146 V N 0.601 120.495 119.914 -0.034 0.000 2.407 146 V HA -0.172 3.948 4.120 -0.000 0.000 0.245 146 V C 2.197 178.281 176.094 -0.016 0.000 1.041 146 V CA 1.550 63.837 62.300 -0.023 0.000 1.040 146 V CB -0.305 31.504 31.823 -0.023 0.000 0.671 146 V HN 0.167 nan 8.190 nan 0.000 0.455 147 S N 0.675 116.362 115.700 -0.022 0.000 2.419 147 S HA -0.211 4.259 4.470 -0.000 0.000 0.235 147 S C 2.011 176.605 174.600 -0.009 0.000 1.019 147 S CA 1.891 60.084 58.200 -0.012 0.000 0.982 147 S CB -0.541 62.648 63.200 -0.018 0.000 0.789 147 S HN 0.779 nan 8.310 nan 0.000 0.490 148 T N 1.334 115.880 114.554 -0.014 0.000 2.897 148 T HA -0.062 4.288 4.350 -0.000 0.000 0.271 148 T C 1.684 176.380 174.700 -0.007 0.000 1.084 148 T CA 1.399 63.492 62.100 -0.011 0.000 1.123 148 T CB -0.343 68.517 68.868 -0.013 0.000 0.865 148 T HN 0.540 nan 8.240 nan 0.000 0.496 149 V N -2.847 117.064 119.914 -0.005 0.000 3.432 149 V HA 0.482 4.602 4.120 -0.000 0.000 0.298 149 V C 0.403 176.499 176.094 0.003 0.000 1.464 149 V CA -0.144 62.155 62.300 -0.001 0.000 1.046 149 V CB 0.361 32.183 31.823 -0.002 0.000 0.887 149 V HN 0.325 nan 8.190 nan 0.000 0.441 150 T N 1.060 115.617 114.554 0.005 0.000 2.868 150 T HA 0.513 4.863 4.350 -0.000 0.000 0.306 150 T C -1.120 173.590 174.700 0.018 0.000 1.224 150 T CA 0.384 62.491 62.100 0.012 0.000 1.012 150 T CB 2.111 70.988 68.868 0.014 0.000 1.221 150 T HN 0.444 nan 8.240 nan 0.000 0.499 151 D N 1.113 121.528 120.400 0.025 0.000 2.462 151 D HA 0.219 4.859 4.640 -0.000 0.000 0.221 151 D C -0.340 175.992 176.300 0.054 0.000 1.173 151 D CA -0.363 53.659 54.000 0.037 0.000 0.831 151 D CB -0.054 40.766 40.800 0.033 0.000 1.001 151 D HN 0.386 nan 8.370 nan 0.000 0.499 152 N N 0.870 119.597 118.700 0.045 0.000 2.540 152 N HA 0.212 4.952 4.740 -0.000 0.000 0.275 152 N C -1.000 174.540 175.510 0.049 0.000 1.053 152 N CA -0.477 52.602 53.050 0.048 0.000 0.876 152 N CB 2.592 41.094 38.487 0.025 0.000 1.284 152 N HN -0.132 nan 8.380 nan 0.000 0.518 153 V N 1.945 121.908 119.914 0.081 0.000 2.389 153 V HA 0.173 4.293 4.120 -0.000 0.000 0.264 153 V C 0.647 176.802 176.094 0.101 0.000 1.049 153 V CA -0.677 61.672 62.300 0.082 0.000 0.932 153 V CB 1.078 32.957 31.823 0.094 0.000 1.011 153 V HN 0.301 nan 8.190 nan 0.000 0.475 154 V N 6.374 126.323 119.914 0.058 0.000 2.498 154 V HA 0.296 4.416 4.120 -0.000 0.000 0.279 154 V C 0.131 176.251 176.094 0.043 0.000 1.048 154 V CA -0.242 62.088 62.300 0.050 0.000 0.967 154 V CB 1.669 33.514 31.823 0.035 0.000 0.988 154 V HN 0.628 nan 8.190 nan 0.000 0.473 155 V N 4.987 124.914 119.914 0.023 0.000 2.409 155 V HA 0.462 4.581 4.120 -0.000 0.000 0.291 155 V C -0.108 175.932 176.094 -0.090 0.000 1.020 155 V CA -0.581 61.613 62.300 -0.177 0.000 0.848 155 V CB 1.572 33.067 31.823 -0.547 0.000 0.990 155 V HN 0.937 nan 8.190 nan 0.000 0.430 156 E N 2.569 122.795 120.200 0.042 0.000 2.199 156 E HA 0.718 5.068 4.350 -0.000 0.000 0.269 156 E C -0.254 176.538 176.600 0.319 0.000 0.899 156 E CA -0.571 55.943 56.400 0.189 0.000 0.772 156 E CB 2.102 31.855 29.700 0.088 0.000 1.155 156 E HN 0.845 nan 8.360 nan 0.000 0.408 157 G N 2.704 111.657 108.800 0.254 0.000 2.609 157 G HA2 0.495 4.455 3.960 -0.000 0.000 0.308 157 G HA3 0.495 4.455 3.960 -0.000 0.000 0.308 157 G C -1.421 173.439 174.900 -0.066 0.000 1.369 157 G CA -0.211 45.004 45.100 0.192 0.000 0.958 157 G HN 0.585 nan 8.290 nan 0.000 0.499 158 H N 0.088 119.326 119.070 0.280 0.000 2.908 158 H HA 0.279 4.835 4.556 -0.000 0.000 0.350 158 H C 0.867 176.155 175.328 -0.067 0.000 1.217 158 H CA -0.867 55.283 56.048 0.170 0.000 1.168 158 H CB 2.284 32.092 29.762 0.077 0.000 1.891 158 H HN 0.482 nan 8.280 nan 0.000 0.566 159 E N 0.789 120.766 120.200 -0.372 0.000 2.333 159 E HA -0.166 4.184 4.350 -0.000 0.000 0.198 159 E C 0.119 176.562 176.600 -0.261 0.000 1.007 159 E CA 1.582 57.509 56.400 -0.789 0.000 0.845 159 E CB 0.117 29.295 29.700 -0.870 0.000 0.766 159 E HN 0.781 nan 8.360 nan 0.000 0.507 160 D N 0.176 120.527 120.400 -0.081 0.000 2.502 160 D HA 0.033 4.673 4.640 -0.000 0.000 0.232 160 D C 0.772 177.112 176.300 0.067 0.000 1.137 160 D CA -0.167 53.825 54.000 -0.014 0.000 0.827 160 D CB 0.266 41.048 40.800 -0.031 0.000 1.141 160 D HN 0.228 nan 8.370 nan 0.000 0.517 161 R N -0.221 120.358 120.500 0.133 0.000 2.710 161 R HA 0.636 4.976 4.340 -0.000 0.000 0.270 161 R C -1.842 174.605 176.300 0.245 0.000 1.021 161 R CA -0.856 55.355 56.100 0.185 0.000 0.889 161 R CB 0.777 31.177 30.300 0.166 0.000 1.243 161 R HN -0.167 nan 8.270 nan 0.000 0.464 162 I N 1.940 122.671 120.570 0.269 0.000 2.465 162 I HA 0.417 4.587 4.170 -0.000 0.000 0.291 162 I C -0.492 175.801 176.117 0.292 0.000 1.014 162 I CA -0.695 60.779 61.300 0.292 0.000 1.093 162 I CB 1.923 40.099 38.000 0.294 0.000 1.267 162 I HN 0.396 nan 8.210 nan 0.000 0.431 163 L N 6.286 127.644 121.223 0.225 0.000 2.329 163 L HA 0.650 4.990 4.340 -0.000 0.000 0.279 163 L C -0.703 176.249 176.870 0.137 0.000 1.014 163 L CA -0.670 54.272 54.840 0.169 0.000 0.814 163 L CB 1.731 43.875 42.059 0.142 0.000 1.257 163 L HN 0.433 nan 8.230 nan 0.000 0.424 164 I N 3.922 124.568 120.570 0.127 0.000 2.389 164 I HA 0.395 4.565 4.170 -0.000 0.000 0.288 164 I C -0.451 175.691 176.117 0.041 0.000 0.999 164 I CA -0.457 60.891 61.300 0.079 0.000 1.129 164 I CB 1.459 39.524 38.000 0.108 0.000 1.288 164 I HN 0.638 nan 8.210 nan 0.000 0.444 165 K N 4.906 125.325 120.400 0.032 0.000 2.509 165 K HA 0.925 5.245 4.320 -0.000 0.000 0.266 165 K C -1.549 175.063 176.600 0.021 0.000 0.987 165 K CA -0.953 55.349 56.287 0.025 0.000 0.868 165 K CB 2.592 35.114 32.500 0.036 0.000 1.421 165 K HN 0.455 nan 8.250 nan 0.000 0.444 166 A N 0.871 123.700 122.820 0.015 0.000 2.337 166 A HA 0.424 4.744 4.320 -0.000 0.000 0.329 166 A C -0.322 177.272 177.584 0.016 0.000 1.146 166 A CA -0.600 51.445 52.037 0.014 0.000 0.800 166 A CB 0.989 19.993 19.000 0.007 0.000 1.220 166 A HN 0.912 nan 8.150 nan 0.000 0.472 167 E N 1.557 121.766 120.200 0.016 0.000 2.641 167 E HA 0.158 4.508 4.350 -0.000 0.000 0.224 167 E C 1.181 177.789 176.600 0.013 0.000 0.951 167 E CA 0.153 56.563 56.400 0.017 0.000 1.102 167 E CB 0.944 30.656 29.700 0.021 0.000 1.091 167 E HN 0.854 nan 8.360 nan 0.000 0.507 168 G N 2.053 110.860 108.800 0.011 0.000 2.522 168 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.223 168 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.223 168 G C 0.881 175.785 174.900 0.008 0.000 1.565 168 G CA 0.244 45.349 45.100 0.009 0.000 1.053 168 G HN 0.262 nan 8.290 nan 0.000 0.547 169 E N -1.050 119.153 120.200 0.006 0.000 2.347 169 E HA 0.075 4.425 4.350 -0.000 0.000 0.196 169 E C 0.624 177.226 176.600 0.004 0.000 1.008 169 E CA 0.689 57.092 56.400 0.005 0.000 0.852 169 E CB 0.027 29.730 29.700 0.004 0.000 0.783 169 E HN 0.108 nan 8.360 nan 0.000 0.505 170 S N 0.617 116.319 115.700 0.004 0.000 2.501 170 S HA 0.270 4.740 4.470 -0.000 0.000 0.301 170 S C -0.656 173.946 174.600 0.004 0.000 1.096 170 S CA -0.859 57.343 58.200 0.003 0.000 1.063 170 S CB 1.532 64.732 63.200 0.001 0.000 1.042 170 S HN 0.143 nan 8.310 nan 0.000 0.494 171 E N 1.865 122.066 120.200 0.003 0.000 2.155 171 E HA 0.493 4.843 4.350 -0.000 0.000 0.264 171 E C -1.274 175.327 176.600 0.001 0.000 0.886 171 E CA -0.523 55.880 56.400 0.005 0.000 0.752 171 E CB 1.738 31.442 29.700 0.007 0.000 1.133 171 E HN 0.275 nan 8.360 nan 0.000 0.414 172 V N 2.202 122.116 119.914 0.001 0.000 2.709 172 V HA 0.414 4.534 4.120 -0.000 0.000 0.308 172 V C -0.311 175.782 176.094 -0.003 0.000 1.062 172 V CA -0.838 61.459 62.300 -0.006 0.000 0.901 172 V CB 2.176 33.993 31.823 -0.010 0.000 1.003 172 V HN 0.665 nan 8.190 nan 0.000 0.425 173 E N 2.836 123.029 120.200 -0.011 0.000 2.302 173 E HA 0.554 4.904 4.350 -0.000 0.000 0.263 173 E C -2.047 174.529 176.600 -0.041 0.000 0.897 173 E CA -0.414 55.981 56.400 -0.008 0.000 0.809 173 E CB 2.190 31.894 29.700 0.006 0.000 1.270 173 E HN 0.492 nan 8.360 nan 0.000 0.410 174 V N 4.633 124.515 119.914 -0.053 0.000 2.328 174 V HA 0.283 4.403 4.120 -0.000 0.000 0.278 174 V C -0.048 175.925 176.094 -0.201 0.000 1.021 174 V CA -0.545 61.667 62.300 -0.148 0.000 0.838 174 V CB 1.244 32.984 31.823 -0.138 0.000 0.999 174 V HN 0.672 nan 8.190 nan 0.000 0.447 175 E N 4.453 124.484 120.200 -0.282 0.000 2.175 175 E HA 0.536 4.886 4.350 -0.000 0.000 0.278 175 E C -1.654 174.706 176.600 -0.399 0.000 0.969 175 E CA -0.612 55.675 56.400 -0.188 0.000 0.796 175 E CB 1.135 30.794 29.700 -0.070 0.000 1.104 175 E HN 0.523 nan 8.360 nan 0.000 0.395 176 F N 3.180 123.174 119.950 0.073 0.000 2.403 176 F HA 0.264 4.791 4.527 0.000 0.000 0.355 176 F C 0.471 176.316 175.800 0.076 0.000 1.119 176 F CA -0.578 57.468 58.000 0.076 0.000 1.007 176 F CB 1.701 40.755 39.000 0.091 0.000 1.194 176 F HN 0.367 nan 8.300 nan 0.000 0.443 177 S N 2.309 118.125 115.700 0.192 0.000 2.739 177 S HA 0.523 4.993 4.470 -0.000 0.000 0.306 177 S C 0.827 175.498 174.600 0.120 0.000 1.115 177 S CA -0.806 57.475 58.200 0.136 0.000 0.985 177 S CB 2.111 65.358 63.200 0.079 0.000 1.133 177 S HN 0.627 nan 8.310 nan 0.000 0.541 178 K N 0.409 120.858 120.400 0.082 0.000 2.001 178 K HA -0.088 4.232 4.320 -0.000 0.000 0.208 178 K C 1.600 178.231 176.600 0.053 0.000 1.048 178 K CA 1.878 58.202 56.287 0.062 0.000 0.932 178 K CB -0.405 32.118 32.500 0.038 0.000 0.715 178 K HN 0.800 nan 8.250 nan 0.000 0.437 179 D N -0.220 120.204 120.400 0.040 0.000 2.144 179 D HA -0.173 4.467 4.640 -0.000 0.000 0.199 179 D C 1.752 178.074 176.300 0.038 0.000 0.984 179 D CA 1.269 55.287 54.000 0.031 0.000 0.834 179 D CB -1.037 39.775 40.800 0.019 0.000 0.955 179 D HN 0.053 nan 8.370 nan 0.000 0.465 180 T N -1.075 113.507 114.554 0.047 0.000 3.025 180 T HA 0.106 4.456 4.350 -0.000 0.000 0.270 180 T C 1.582 176.323 174.700 0.069 0.000 1.126 180 T CA 1.802 63.932 62.100 0.049 0.000 1.105 180 T CB -0.787 68.108 68.868 0.044 0.000 0.884 180 T HN 0.531 nan 8.240 nan 0.000 0.522 181 G N -0.584 108.264 108.800 0.080 0.000 2.168 181 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.263 181 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.263 181 G C 0.996 175.979 174.900 0.139 0.000 0.977 181 G CA 0.378 45.534 45.100 0.092 0.000 0.659 181 G HN 0.775 nan 8.290 nan 0.000 0.533 182 G N -0.698 108.210 108.800 0.180 0.000 2.411 182 G HA2 0.278 4.238 3.960 -0.000 0.000 0.213 182 G HA3 0.278 4.238 3.960 -0.000 0.000 0.213 182 G C 0.875 175.949 174.900 0.289 0.000 1.166 182 G CA 0.620 45.902 45.100 0.303 0.000 0.802 182 G HN 0.869 nan 8.290 nan 0.000 0.533 183 L N 2.083 123.440 121.223 0.223 0.000 2.312 183 L HA 0.314 4.654 4.340 -0.000 0.000 0.287 183 L C 1.559 178.477 176.870 0.081 0.000 1.091 183 L CA -0.151 54.777 54.840 0.147 0.000 0.846 183 L CB 1.363 43.517 42.059 0.159 0.000 1.219 183 L HN 0.352 nan 8.230 nan 0.000 0.439 184 Q N 3.529 123.355 119.800 0.044 0.000 2.123 184 Q HA -0.067 4.273 4.340 -0.000 0.000 0.199 184 Q C -0.432 175.534 176.000 -0.057 0.000 0.966 184 Q CA 1.383 57.167 55.803 -0.032 0.000 0.845 184 Q CB 0.361 28.997 28.738 -0.170 0.000 0.907 184 Q HN 0.740 nan 8.270 nan 0.000 0.439 185 D N -0.969 119.405 120.400 -0.042 0.000 2.886 185 D HA 0.306 4.946 4.640 -0.000 0.000 0.216 185 D C -2.175 174.127 176.300 0.003 0.000 1.256 185 D CA -0.503 53.479 54.000 -0.030 0.000 0.844 185 D CB 1.263 42.026 40.800 -0.062 0.000 1.669 185 D HN 0.128 nan 8.370 nan 0.000 0.513 186 L N 3.159 124.398 121.223 0.025 0.000 2.441 186 L HA 0.484 4.824 4.340 -0.000 0.000 0.270 186 L C -1.179 175.737 176.870 0.076 0.000 0.973 186 L CA -0.456 54.421 54.840 0.062 0.000 0.842 186 L CB 1.785 43.895 42.059 0.084 0.000 1.239 186 L HN 0.651 nan 8.230 nan 0.000 0.406 187 E N 5.046 125.291 120.200 0.075 0.000 2.103 187 E HA 0.215 4.565 4.350 -0.000 0.000 0.254 187 E C -1.575 175.085 176.600 0.101 0.000 0.940 187 E CA -0.511 55.929 56.400 0.067 0.000 0.771 187 E CB 0.774 30.485 29.700 0.020 0.000 1.153 187 E HN 0.440 nan 8.360 nan 0.000 0.428 188 F N 2.741 122.684 119.950 -0.012 0.000 2.399 188 F HA 0.292 4.819 4.527 -0.000 0.000 0.334 188 F C 0.692 176.480 175.800 -0.019 0.000 1.097 188 F CA -0.101 57.889 58.000 -0.015 0.000 1.076 188 F CB 1.507 40.509 39.000 0.004 0.000 1.162 188 F HN 0.339 nan 8.300 nan 0.000 0.495 189 S N 2.635 117.818 115.700 -0.862 0.000 2.760 189 S HA 0.295 4.765 4.470 -0.000 0.000 0.263 189 S C -0.411 173.744 174.600 -0.741 0.000 1.007 189 S CA -0.507 57.341 58.200 -0.588 0.000 1.358 189 S CB -0.235 62.800 63.200 -0.275 0.000 1.228 189 S HN 0.702 nan 8.310 nan 0.000 0.684 190 K N 0.990 120.585 120.400 -1.342 0.000 2.806 190 K HA 0.095 4.415 4.320 -0.000 0.000 0.293 190 K C -1.818 174.468 176.600 -0.523 0.000 1.135 190 K CA -0.162 55.717 56.287 -0.680 0.000 0.960 190 K CB 0.929 33.224 32.500 -0.340 0.000 1.374 190 K HN 0.223 nan 8.250 nan 0.000 0.400 191 E N 1.580 121.776 120.200 -0.008 0.000 2.452 191 E HA 0.110 4.460 4.350 -0.000 0.000 0.261 191 E C -0.793 175.786 176.600 -0.034 0.000 0.987 191 E CA 0.597 57.083 56.400 0.144 0.000 0.926 191 E CB 1.101 30.944 29.700 0.238 0.000 0.934 191 E HN 0.376 nan 8.360 nan 0.000 0.452 192 S N 2.359 118.014 115.700 -0.075 0.000 2.569 192 S HA 0.527 4.997 4.470 -0.000 0.000 0.280 192 S C -0.927 173.753 174.600 0.134 0.000 1.111 192 S CA -0.828 57.334 58.200 -0.062 0.000 0.887 192 S CB 2.070 65.062 63.200 -0.346 0.000 1.095 192 S HN 0.403 nan 8.310 nan 0.000 0.476 193 K N 1.915 122.443 120.400 0.213 0.000 2.587 193 K HA 0.385 4.704 4.320 -0.000 0.000 0.256 193 K C -1.935 174.776 176.600 0.185 0.000 0.974 193 K CA -0.341 56.083 56.287 0.228 0.000 0.855 193 K CB 1.137 33.706 32.500 0.116 0.000 1.292 193 K HN 0.819 nan 8.250 nan 0.000 0.444 194 N N 1.032 119.835 118.700 0.172 0.000 2.823 194 N HA 0.281 5.021 4.740 -0.000 0.000 0.251 194 N C -1.698 173.697 175.510 -0.191 0.000 1.392 194 N CA -0.537 52.496 53.050 -0.027 0.000 0.864 194 N CB 1.991 40.458 38.487 -0.034 0.000 1.481 194 N HN 0.600 nan 8.380 nan 0.000 0.508 195 S N 0.353 115.823 115.700 -0.382 0.000 2.578 195 S HA 0.695 5.164 4.470 -0.000 0.000 0.301 195 S C -1.409 172.810 174.600 -0.636 0.000 1.091 195 S CA -0.431 57.576 58.200 -0.321 0.000 1.032 195 S CB 1.319 64.442 63.200 -0.128 0.000 1.064 195 S HN 0.494 nan 8.310 nan 0.000 0.508 196 Y N -0.122 120.190 120.300 0.021 0.000 2.504 196 Y HA 0.522 5.072 4.550 -0.000 0.000 0.344 196 Y C 0.386 176.326 175.900 0.067 0.000 1.023 196 Y CA -0.935 57.187 58.100 0.035 0.000 1.020 196 Y CB 2.061 40.538 38.460 0.027 0.000 1.282 196 Y HN 0.829 nan 8.280 nan 0.000 0.454 197 S N 1.485 117.336 115.700 0.251 0.000 2.544 197 S HA 0.214 4.684 4.470 -0.000 0.000 0.290 197 S C 1.067 175.817 174.600 0.249 0.000 1.276 197 S CA 0.258 58.609 58.200 0.250 0.000 1.075 197 S CB 0.594 64.021 63.200 0.378 0.000 0.849 197 S HN 0.879 nan 8.310 nan 0.000 0.494 198 A N 4.376 127.292 122.820 0.161 0.000 2.014 198 A HA -0.009 4.311 4.320 -0.000 0.000 0.218 198 A C 2.008 179.647 177.584 0.092 0.000 1.163 198 A CA 1.153 53.256 52.037 0.111 0.000 0.652 198 A CB -0.531 18.505 19.000 0.060 0.000 0.808 198 A HN 1.019 nan 8.150 nan 0.000 0.449 199 E N -1.544 118.702 120.200 0.077 0.000 2.107 199 E HA -0.196 4.154 4.350 -0.000 0.000 0.191 199 E C 1.642 178.229 176.600 -0.021 0.000 0.982 199 E CA 1.085 57.476 56.400 -0.014 0.000 0.809 199 E CB -0.572 29.071 29.700 -0.095 0.000 0.756 199 E HN 0.675 nan 8.360 nan 0.000 0.459 200 Y N 1.218 121.586 120.300 0.113 0.000 2.293 200 Y HA -0.036 4.514 4.550 -0.000 0.000 0.291 200 Y C 2.271 178.292 175.900 0.202 0.000 1.137 200 Y CA 0.917 59.122 58.100 0.176 0.000 1.202 200 Y CB 0.015 38.610 38.460 0.225 0.000 0.990 200 Y HN -0.000 nan 8.280 nan 0.000 0.537 201 L N -0.478 120.936 121.223 0.318 0.000 2.201 201 L HA -0.204 4.136 4.340 -0.000 0.000 0.212 201 L C 1.822 178.760 176.870 0.114 0.000 1.105 201 L CA 1.435 56.420 54.840 0.241 0.000 0.775 201 L CB -0.272 41.892 42.059 0.176 0.000 0.913 201 L HN 0.200 nan 8.230 nan 0.000 0.440 202 D N -0.320 120.118 120.400 0.063 0.000 2.162 202 D HA -0.187 4.453 4.640 -0.000 0.000 0.203 202 D C 1.718 178.007 176.300 -0.018 0.000 0.967 202 D CA 0.844 54.847 54.000 0.006 0.000 0.840 202 D CB 0.201 40.994 40.800 -0.012 0.000 0.972 202 D HN 0.149 nan 8.370 nan 0.000 0.482 203 D N -0.268 120.120 120.400 -0.019 0.000 2.158 203 D HA -0.121 4.519 4.640 -0.000 0.000 0.197 203 D C 1.790 178.025 176.300 -0.109 0.000 0.995 203 D CA 0.618 54.584 54.000 -0.056 0.000 0.846 203 D CB 0.003 40.785 40.800 -0.030 0.000 0.941 203 D HN 0.163 nan 8.370 nan 0.000 0.456 204 V N 0.765 120.595 119.914 -0.140 0.000 3.608 204 V HA 0.008 4.128 4.120 -0.000 0.000 0.269 204 V C 2.266 178.277 176.094 -0.139 0.000 1.245 204 V CA 0.160 62.301 62.300 -0.264 0.000 1.138 204 V CB 0.014 31.500 31.823 -0.563 0.000 0.841 204 V HN 0.176 nan 8.190 nan 0.000 0.451 205 L N 0.584 121.775 121.223 -0.054 0.000 2.137 205 L HA -0.236 4.104 4.340 -0.000 0.000 0.213 205 L C 2.667 179.494 176.870 -0.072 0.000 1.085 205 L CA 1.989 56.820 54.840 -0.016 0.000 0.760 205 L CB -0.721 41.327 42.059 -0.017 0.000 0.893 205 L HN 0.564 nan 8.230 nan 0.000 0.434 206 S N 0.230 115.860 115.700 -0.115 0.000 2.402 206 S HA -0.211 4.259 4.470 -0.000 0.000 0.233 206 S C 1.862 176.330 174.600 -0.220 0.000 1.030 206 S CA 1.170 59.287 58.200 -0.139 0.000 1.003 206 S CB -0.757 62.363 63.200 -0.133 0.000 0.813 206 S HN 0.415 nan 8.310 nan 0.000 0.477 207 L N 2.129 123.149 121.223 -0.338 0.000 2.261 207 L HA -0.109 4.231 4.340 -0.000 0.000 0.216 207 L C 2.996 179.430 176.870 -0.727 0.000 1.114 207 L CA 1.546 55.993 54.840 -0.654 0.000 0.777 207 L CB -1.566 39.893 42.059 -1.000 0.000 0.910 207 L HN 0.605 nan 8.230 nan 0.000 0.440 208 T N -3.606 110.750 114.554 -0.330 0.000 3.072 208 T HA -0.134 4.216 4.350 -0.000 0.000 0.266 208 T C 1.650 176.304 174.700 -0.076 0.000 1.127 208 T CA 0.640 62.700 62.100 -0.067 0.000 1.107 208 T CB -0.151 68.805 68.868 0.147 0.000 0.910 208 T HN 0.301 nan 8.240 nan 0.000 0.513 209 K N 0.516 120.837 120.400 -0.131 0.000 2.439 209 K HA 0.254 4.574 4.320 -0.000 0.000 0.197 209 K C 1.827 178.365 176.600 -0.103 0.000 1.041 209 K CA 0.465 56.694 56.287 -0.096 0.000 0.970 209 K CB -0.198 32.246 32.500 -0.093 0.000 0.773 209 K HN 0.389 nan 8.250 nan 0.000 0.479 210 L N 0.359 121.486 121.223 -0.160 0.000 2.341 210 L HA -0.013 4.326 4.340 -0.000 0.000 0.214 210 L C 0.834 177.668 176.870 -0.060 0.000 1.115 210 L CA 0.135 54.893 54.840 -0.137 0.000 0.820 210 L CB -0.013 41.910 42.059 -0.228 0.000 0.944 210 L HN 0.080 nan 8.230 nan 0.000 0.452 211 S N -3.253 112.439 115.700 -0.014 0.000 2.550 211 S HA 0.253 4.723 4.470 -0.000 0.000 0.270 211 S C -0.234 174.366 174.600 0.001 0.000 1.145 211 S CA -0.847 57.366 58.200 0.022 0.000 0.852 211 S CB 1.646 64.886 63.200 0.067 0.000 1.119 211 S HN -0.083 nan 8.310 nan 0.000 0.465 212 D N 0.209 120.583 120.400 -0.044 0.000 2.178 212 D HA 0.118 4.758 4.640 -0.000 0.000 0.202 212 D C -0.312 175.725 176.300 -0.440 0.000 0.974 212 D CA 1.841 55.699 54.000 -0.236 0.000 0.841 212 D CB -0.186 40.447 40.800 -0.278 0.000 0.953 212 D HN 0.602 nan 8.370 nan 0.000 0.478 213 Y N -1.155 119.137 120.300 -0.013 0.000 2.499 213 Y HA 0.462 5.012 4.550 -0.000 0.000 0.347 213 Y C -0.228 175.595 175.900 -0.128 0.000 0.987 213 Y CA -1.260 56.804 58.100 -0.060 0.000 1.044 213 Y CB 2.208 40.629 38.460 -0.064 0.000 1.245 213 Y HN -0.369 nan 8.280 nan 0.000 0.461 214 V N 3.654 123.513 119.914 -0.092 0.000 2.417 214 V HA 0.451 4.570 4.120 -0.000 0.000 0.291 214 V C -0.759 175.102 176.094 -0.388 0.000 1.024 214 V CA -0.989 61.034 62.300 -0.462 0.000 0.861 214 V CB 1.308 32.631 31.823 -0.834 0.000 0.985 214 V HN 0.780 nan 8.190 nan 0.000 0.436 215 K N 6.826 127.023 120.400 -0.339 0.000 2.312 215 K HA 0.456 4.776 4.320 -0.000 0.000 0.287 215 K C -0.673 175.748 176.600 -0.298 0.000 1.062 215 K CA -0.285 55.889 56.287 -0.189 0.000 0.934 215 K CB 0.833 33.361 32.500 0.047 0.000 1.027 215 K HN 0.807 nan 8.250 nan 0.000 0.478 216 I N 3.153 123.560 120.570 -0.272 0.000 2.406 216 I HA 0.317 4.487 4.170 -0.000 0.000 0.290 216 I C -1.385 174.628 176.117 -0.174 0.000 0.999 216 I CA -0.220 60.904 61.300 -0.293 0.000 1.124 216 I CB 1.644 39.446 38.000 -0.330 0.000 1.289 216 I HN 0.625 nan 8.210 nan 0.000 0.441 217 S N 7.577 123.102 115.700 -0.291 0.000 2.526 217 S HA 0.823 5.293 4.470 -0.000 0.000 0.293 217 S C -0.782 173.516 174.600 -0.504 0.000 1.092 217 S CA -0.580 57.358 58.200 -0.437 0.000 0.980 217 S CB 1.708 64.407 63.200 -0.835 0.000 1.048 217 S HN 0.695 nan 8.310 nan 0.000 0.483 218 F N -1.245 118.392 119.950 -0.521 0.000 3.169 218 F HA 0.936 5.463 4.527 -0.000 0.000 0.325 218 F C -0.362 175.534 175.800 0.160 0.000 1.175 218 F CA -0.740 57.165 58.000 -0.159 0.000 0.887 218 F CB 0.864 39.841 39.000 -0.038 0.000 1.457 218 F HN 0.940 nan 8.300 nan 0.000 0.496 219 G N 0.360 109.232 108.800 0.120 0.000 2.387 219 G HA2 0.279 4.239 3.960 -0.000 0.000 0.294 219 G HA3 0.279 4.239 3.960 -0.000 0.000 0.294 219 G C -2.353 172.615 174.900 0.114 0.000 1.509 219 G CA -1.318 43.750 45.100 -0.052 0.000 0.806 219 G HN 0.725 nan 8.290 nan 0.000 0.546 220 N N 0.906 119.624 118.700 0.030 0.000 2.374 220 N HA 0.096 4.836 4.740 -0.000 0.000 0.269 220 N C 0.690 176.225 175.510 0.042 0.000 1.310 220 N CA 0.781 53.859 53.050 0.045 0.000 0.877 220 N CB 0.651 39.142 38.487 0.007 0.000 1.096 220 N HN 0.738 nan 8.380 nan 0.000 0.484 221 Q N -1.051 118.777 119.800 0.046 0.000 2.457 221 Q HA -0.257 4.083 4.340 -0.000 0.000 0.283 221 Q C -0.875 175.159 176.000 0.057 0.000 1.234 221 Q CA 1.293 57.115 55.803 0.031 0.000 0.877 221 Q CB -0.895 27.846 28.738 0.006 0.000 1.250 221 Q HN 0.527 nan 8.270 nan 0.000 0.481 222 K N -0.470 120.009 120.400 0.132 0.000 2.400 222 K HA 0.610 4.930 4.320 -0.000 0.000 0.246 222 K C -2.619 174.178 176.600 0.329 0.000 0.995 222 K CA -2.237 54.166 56.287 0.192 0.000 0.840 222 K CB 1.444 34.076 32.500 0.220 0.000 1.293 222 K HN -0.226 nan 8.250 nan 0.000 0.445 223 P HA 0.092 nan 4.420 nan 0.000 0.274 223 P C -1.165 176.307 177.300 0.287 0.000 1.231 223 P CA -0.613 62.685 63.100 0.330 0.000 0.790 223 P CB 0.476 32.296 31.700 0.200 0.000 0.951 224 L N 2.045 123.270 121.223 0.003 0.000 2.350 224 L HA 0.375 4.715 4.340 -0.000 0.000 0.275 224 L C -0.279 176.410 176.870 -0.301 0.000 1.099 224 L CA 0.259 54.862 54.840 -0.395 0.000 0.808 224 L CB 0.403 41.782 42.059 -1.134 0.000 1.149 224 L HN 0.313 nan 8.230 nan 0.000 0.442 225 Q N 5.173 124.758 119.800 -0.359 0.000 2.292 225 Q HA 0.468 4.807 4.340 -0.000 0.000 0.270 225 Q C -2.033 173.812 176.000 -0.259 0.000 1.024 225 Q CA -0.613 55.027 55.803 -0.271 0.000 0.768 225 Q CB 1.466 30.015 28.738 -0.315 0.000 1.250 225 Q HN 0.759 nan 8.270 nan 0.000 0.447 226 L N 4.243 125.376 121.223 -0.149 0.000 2.296 226 L HA 0.571 4.911 4.340 -0.000 0.000 0.286 226 L C -0.684 176.056 176.870 -0.216 0.000 1.023 226 L CA -0.814 53.842 54.840 -0.307 0.000 0.812 226 L CB 0.984 42.890 42.059 -0.256 0.000 1.223 226 L HN 0.549 nan 8.230 nan 0.000 0.421 227 F N 3.999 123.615 119.950 -0.557 0.000 2.449 227 F HA 0.599 5.126 4.527 -0.000 0.000 0.342 227 F C -1.256 174.220 175.800 -0.541 0.000 1.127 227 F CA -0.963 56.828 58.000 -0.348 0.000 0.975 227 F CB 1.061 39.942 39.000 -0.198 0.000 1.146 227 F HN 0.120 nan 8.300 nan 0.000 0.444 228 F N 5.526 125.017 119.950 -0.766 0.000 2.402 228 F HA 0.380 4.907 4.527 -0.000 0.000 0.355 228 F C 0.234 175.453 175.800 -0.969 0.000 1.123 228 F CA -0.697 56.893 58.000 -0.683 0.000 1.021 228 F CB 0.923 39.714 39.000 -0.349 0.000 1.160 228 F HN 0.470 nan 8.300 nan 0.000 0.451 232 G N 0.802 109.615 108.800 0.020 0.000 2.299 232 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.237 232 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.237 232 G C 0.837 175.756 174.900 0.031 0.000 1.027 232 G CA 0.754 45.868 45.100 0.022 0.000 0.619 232 G HN 1.627 nan 8.290 nan 0.000 0.513 233 G N -0.759 108.061 108.800 0.034 0.000 2.227 233 G HA2 0.362 4.322 3.960 -0.000 0.000 0.168 233 G HA3 0.362 4.322 3.960 -0.000 0.000 0.168 233 G C 1.328 176.262 174.900 0.056 0.000 1.006 233 G CA 0.893 46.023 45.100 0.051 0.000 0.684 233 G HN 2.066 nan 8.290 nan 0.000 0.489 234 G N 0.062 108.880 108.800 0.031 0.000 2.559 234 G HA2 0.433 4.393 3.960 -0.000 0.000 0.235 234 G HA3 0.433 4.393 3.960 -0.000 0.000 0.235 234 G C -0.176 174.738 174.900 0.023 0.000 1.266 234 G CA 0.419 45.530 45.100 0.019 0.000 0.847 234 G HN 0.456 nan 8.290 nan 0.000 0.583 235 K N 0.115 120.541 120.400 0.044 0.000 2.565 235 K HA 0.449 4.769 4.320 -0.000 0.000 0.249 235 K C -1.209 175.441 176.600 0.082 0.000 0.958 235 K CA -0.555 55.782 56.287 0.084 0.000 0.806 235 K CB 2.629 35.273 32.500 0.239 0.000 1.194 235 K HN 0.300 nan 8.250 nan 0.000 0.434 236 V N 2.172 122.119 119.914 0.054 0.000 2.444 236 V HA 0.482 4.602 4.120 -0.000 0.000 0.294 236 V C -0.539 175.713 176.094 0.265 0.000 1.022 236 V CA -0.724 61.648 62.300 0.119 0.000 0.850 236 V CB 1.858 33.689 31.823 0.014 0.000 0.992 236 V HN 0.745 nan 8.190 nan 0.000 0.426 237 T N 4.482 119.205 114.554 0.283 0.000 2.824 237 T HA 0.557 4.907 4.350 -0.000 0.000 0.282 237 T C -1.362 173.531 174.700 0.322 0.000 0.993 237 T CA -0.389 61.903 62.100 0.321 0.000 0.967 237 T CB 1.380 70.413 68.868 0.275 0.000 0.960 237 T HN 0.523 nan 8.240 nan 0.000 0.441 238 Y N 3.612 124.002 120.300 0.150 0.000 2.341 238 Y HA 0.621 5.171 4.550 -0.000 0.000 0.338 238 Y C -1.230 174.700 175.900 0.050 0.000 0.965 238 Y CA -1.833 56.332 58.100 0.107 0.000 1.108 238 Y CB 0.995 39.546 38.460 0.152 0.000 1.180 238 Y HN 0.439 nan 8.280 nan 0.000 0.458 239 L N 8.657 129.655 121.223 -0.375 0.000 2.345 239 L HA 0.432 4.772 4.340 -0.000 0.000 0.274 239 L C -1.904 174.670 176.870 -0.494 0.000 0.999 239 L CA -0.867 53.787 54.840 -0.311 0.000 0.849 239 L CB 1.185 43.180 42.059 -0.106 0.000 1.220 239 L HN 0.666 nan 8.230 nan 0.000 0.422 240 L N 4.744 125.698 121.223 -0.448 0.000 2.322 240 L HA 0.728 5.068 4.340 -0.000 0.000 0.281 240 L C 0.089 176.913 176.870 -0.077 0.000 1.014 240 L CA -0.167 54.459 54.840 -0.356 0.000 0.815 240 L CB 1.664 43.537 42.059 -0.310 0.000 1.247 240 L HN 0.653 nan 8.230 nan 0.000 0.421 241 A N 6.791 129.564 122.820 -0.078 0.000 2.351 241 A HA 0.762 5.082 4.320 -0.000 0.000 0.257 241 A C -2.403 175.241 177.584 0.099 0.000 1.087 241 A CA -0.892 51.155 52.037 0.016 0.000 0.798 241 A CB -0.484 18.484 19.000 -0.053 0.000 1.033 241 A HN 0.689 nan 8.150 nan 0.000 0.488 242 P HA 0.459 nan 4.420 nan 0.000 0.310 242 P C -0.523 176.724 177.300 -0.088 0.000 1.309 242 P CA -0.724 62.315 63.100 -0.102 0.000 0.769 242 P CB 0.454 32.034 31.700 -0.199 0.000 1.327 243 K N 0.000 120.316 120.400 -0.140 0.000 2.780 243 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 243 K CA 0.000 56.244 56.287 -0.072 0.000 0.838 243 K CB 0.000 32.451 32.500 -0.081 0.000 1.064 243 K HN 0.000 nan 8.250 nan 0.000 0.543