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 2qlc_1_G DATA FIRST_RESID 3 DATA SEQUENCE LKVKGARDVF EYMKGRIPDE TKEHLFVLFL STKNQILRHE TITIGTLTAS DATA SEQUENCE LIHPREIFKA AIRESAHSII LVHNHPSGDV QPSNADKQVT SILKKAGDLL DATA SEQUENCE QIELLDHVIV GNNDWFSFRD HALL 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 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.837 176.870 -0.055 0.000 1.165 3 L CA 0.000 54.831 54.840 -0.016 0.000 0.813 3 L CB 0.000 42.070 42.059 0.019 0.000 0.961 4 K N 3.009 123.384 120.400 -0.041 0.000 2.218 4 K HA 0.600 4.912 4.320 -0.012 0.000 0.276 4 K C -1.186 175.379 176.600 -0.059 0.000 1.022 4 K CA -0.564 55.695 56.287 -0.047 0.000 0.946 4 K CB 1.467 33.950 32.500 -0.029 0.000 1.000 4 K HN 0.480 nan 8.250 nan 0.000 0.468 5 V N 5.880 125.754 119.914 -0.066 0.000 2.318 5 V HA 0.146 4.259 4.120 -0.012 0.000 0.271 5 V C 0.453 176.520 176.094 -0.045 0.000 1.030 5 V CA -0.221 62.036 62.300 -0.071 0.000 0.844 5 V CB 1.010 32.780 31.823 -0.090 0.000 1.015 5 V HN 0.839 nan 8.190 nan 0.000 0.460 6 K N 3.025 123.400 120.400 -0.041 0.000 2.353 6 K HA 0.437 4.750 4.320 -0.012 0.000 0.195 6 K C 0.776 177.360 176.600 -0.026 0.000 1.031 6 K CA 0.397 56.668 56.287 -0.026 0.000 1.079 6 K CB 1.010 33.498 32.500 -0.020 0.000 0.857 6 K HN 0.816 nan 8.250 nan 0.000 0.535 7 G N -0.939 107.834 108.800 -0.046 0.000 2.506 7 G HA2 0.373 4.325 3.960 -0.012 0.000 0.292 7 G HA3 0.373 4.325 3.960 -0.012 0.000 0.292 7 G C -0.183 174.655 174.900 -0.104 0.000 1.425 7 G CA -0.259 44.813 45.100 -0.047 0.000 0.788 7 G HN -0.085 nan 8.290 nan 0.000 0.490 8 A N -0.224 122.531 122.820 -0.109 0.000 2.019 8 A HA 0.000 4.313 4.320 -0.012 0.000 0.219 8 A C 2.287 179.474 177.584 -0.662 0.000 1.164 8 A CA 2.221 54.111 52.037 -0.246 0.000 0.644 8 A CB -0.415 18.537 19.000 -0.080 0.000 0.805 8 A HN 1.012 nan 8.150 nan 0.000 0.449 9 R N 0.200 120.283 120.500 -0.696 0.000 2.152 9 R HA -0.104 4.229 4.340 -0.012 0.000 0.232 9 R C 0.976 177.041 176.300 -0.392 0.000 1.117 9 R CA 1.839 57.386 56.100 -0.921 0.000 0.981 9 R CB -0.711 29.293 30.300 -0.493 0.000 0.870 9 R HN 0.335 nan 8.270 nan 0.000 0.451 10 D N 0.515 120.771 120.400 -0.241 0.000 2.178 10 D HA -0.081 4.552 4.640 -0.012 0.000 0.202 10 D C 1.946 178.169 176.300 -0.128 0.000 0.974 10 D CA 1.382 55.297 54.000 -0.140 0.000 0.841 10 D CB -0.003 40.734 40.800 -0.105 0.000 0.953 10 D HN 0.171 nan 8.370 nan 0.000 0.478 11 V N 1.139 120.953 119.914 -0.167 0.000 2.307 11 V HA -0.217 3.895 4.120 -0.012 0.000 0.245 11 V C 2.205 178.249 176.094 -0.083 0.000 1.045 11 V CA 1.207 63.441 62.300 -0.110 0.000 1.024 11 V CB -0.662 31.103 31.823 -0.098 0.000 0.651 11 V HN 0.066 nan 8.190 nan 0.000 0.449 12 F N 1.258 120.995 119.950 -0.354 0.000 2.091 12 F HA -0.206 4.317 4.527 -0.007 0.000 0.299 12 F C 2.503 178.196 175.800 -0.180 0.000 1.103 12 F CA 2.160 59.987 58.000 -0.287 0.000 1.228 12 F CB -0.307 38.374 39.000 -0.532 0.000 0.984 12 F HN 0.106 nan 8.300 nan 0.000 0.477 13 E N -0.583 119.436 120.200 -0.300 0.000 2.077 13 E HA -0.280 4.063 4.350 -0.012 0.000 0.193 13 E C 2.151 178.599 176.600 -0.253 0.000 0.989 13 E CA 1.567 57.777 56.400 -0.318 0.000 0.800 13 E CB -0.928 28.697 29.700 -0.124 0.000 0.746 13 E HN 0.649 nan 8.360 nan 0.000 0.452 14 Y N 0.456 120.591 120.300 -0.275 0.000 2.207 14 Y HA -0.193 4.349 4.550 -0.014 0.000 0.287 14 Y C 2.120 177.819 175.900 -0.335 0.000 1.156 14 Y CA 1.471 59.417 58.100 -0.256 0.000 1.182 14 Y CB -0.017 38.311 38.460 -0.220 0.000 0.979 14 Y HN -0.019 nan 8.280 nan 0.000 0.521 15 M N 1.305 120.693 119.600 -0.354 0.000 2.492 15 M HA -0.022 4.450 4.480 -0.012 0.000 0.262 15 M C 0.285 176.289 176.300 -0.492 0.000 1.090 15 M CA 0.704 55.706 55.300 -0.497 0.000 1.110 15 M CB -0.857 31.506 32.600 -0.395 0.000 1.407 15 M HN 0.198 nan 8.290 nan 0.000 0.470 16 K N 0.452 120.564 120.400 -0.480 0.000 2.412 16 K HA 0.361 4.673 4.320 -0.012 0.000 0.281 16 K C 0.981 177.394 176.600 -0.312 0.000 1.027 16 K CA 0.540 56.588 56.287 -0.398 0.000 0.989 16 K CB -0.065 32.173 32.500 -0.436 0.000 0.935 16 K HN 0.298 nan 8.250 nan 0.000 0.475 17 G N 2.486 111.147 108.800 -0.232 0.000 2.153 17 G HA2 -0.307 3.646 3.960 -0.012 0.000 0.252 17 G HA3 -0.307 3.646 3.960 -0.012 0.000 0.252 17 G C 0.561 175.343 174.900 -0.196 0.000 0.994 17 G CA 0.361 45.354 45.100 -0.178 0.000 0.698 17 G HN 0.751 nan 8.290 nan 0.000 0.521 18 R N -0.946 119.395 120.500 -0.265 0.000 2.509 18 R HA 0.316 4.649 4.340 -0.012 0.000 0.297 18 R C 0.808 176.986 176.300 -0.202 0.000 0.951 18 R CA -0.326 55.613 56.100 -0.268 0.000 1.103 18 R CB 0.757 30.768 30.300 -0.482 0.000 1.283 18 R HN 0.447 nan 8.270 nan 0.000 0.534 19 I N 4.125 124.580 120.570 -0.191 0.000 2.347 19 I HA 0.078 4.240 4.170 -0.012 0.000 0.294 19 I C -1.425 174.650 176.117 -0.070 0.000 1.090 19 I CA -1.632 59.620 61.300 -0.080 0.000 1.314 19 I CB 1.153 39.151 38.000 -0.004 0.000 1.423 19 I HN -0.196 nan 8.210 nan 0.000 0.503 20 P HA -0.029 nan 4.420 nan 0.000 0.233 20 P C -0.210 177.119 177.300 0.048 0.000 1.167 20 P CA 0.943 64.025 63.100 -0.030 0.000 0.770 20 P CB 0.112 31.803 31.700 -0.015 0.000 0.837 21 D N -0.687 119.782 120.400 0.114 0.000 2.419 21 D HA 0.027 4.660 4.640 -0.012 0.000 0.219 21 D C 0.346 176.802 176.300 0.260 0.000 1.349 21 D CA -0.268 53.840 54.000 0.180 0.000 0.964 21 D CB 0.594 41.511 40.800 0.195 0.000 1.463 21 D HN -0.190 nan 8.370 nan 0.000 0.573 22 E N 1.093 121.392 120.200 0.164 0.000 2.472 22 E HA -0.075 4.268 4.350 -0.012 0.000 0.200 22 E C 1.313 178.006 176.600 0.156 0.000 1.046 22 E CA 1.169 57.670 56.400 0.169 0.000 0.871 22 E CB 0.249 30.015 29.700 0.110 0.000 0.806 22 E HN 0.634 nan 8.360 nan 0.000 0.533 23 T N -1.834 112.798 114.554 0.130 0.000 3.057 23 T HA 0.077 4.420 4.350 -0.012 0.000 0.254 23 T C 0.870 175.614 174.700 0.074 0.000 1.094 23 T CA 0.042 62.196 62.100 0.089 0.000 1.088 23 T CB 0.277 69.182 68.868 0.062 0.000 0.934 23 T HN -0.139 nan 8.240 nan 0.000 0.497 24 K N 1.552 122.006 120.400 0.090 0.000 2.123 24 K HA 0.406 4.718 4.320 -0.012 0.000 0.259 24 K C -0.511 176.040 176.600 -0.081 0.000 0.960 24 K CA -0.565 55.705 56.287 -0.027 0.000 0.872 24 K CB 1.704 34.136 32.500 -0.113 0.000 1.079 24 K HN 0.342 nan 8.250 nan 0.000 0.440 25 E N 1.645 121.762 120.200 -0.140 0.000 2.360 25 E HA 0.081 4.424 4.350 -0.012 0.000 0.269 25 E C -0.787 175.604 176.600 -0.348 0.000 1.022 25 E CA 0.150 56.510 56.400 -0.068 0.000 0.887 25 E CB 0.522 30.222 29.700 -0.001 0.000 0.990 25 E HN 0.373 nan 8.360 nan 0.000 0.426 26 H N 0.547 119.649 119.070 0.053 0.000 2.907 26 H HA 0.517 5.066 4.556 -0.012 0.000 0.361 26 H C -1.071 174.067 175.328 -0.316 0.000 1.194 26 H CA -0.900 55.019 56.048 -0.216 0.000 1.152 26 H CB 1.170 30.622 29.762 -0.517 0.000 1.867 26 H HN 0.311 nan 8.280 nan 0.000 0.561 27 L N 1.760 122.711 121.223 -0.454 0.000 2.356 27 L HA 0.587 4.919 4.340 -0.012 0.000 0.277 27 L C -1.703 174.752 176.870 -0.692 0.000 0.996 27 L CA -0.597 53.916 54.840 -0.545 0.000 0.822 27 L CB 0.605 42.459 42.059 -0.343 0.000 1.256 27 L HN 0.478 nan 8.230 nan 0.000 0.413 28 F N 4.064 123.924 119.950 -0.150 0.000 2.520 28 F HA 0.595 5.116 4.527 -0.011 0.000 0.322 28 F C -0.306 175.389 175.800 -0.175 0.000 1.103 28 F CA -0.944 57.014 58.000 -0.071 0.000 0.926 28 F CB 2.105 41.098 39.000 -0.011 0.000 1.154 28 F HN 0.006 nan 8.300 nan 0.000 0.453 29 V N 4.577 124.445 119.914 -0.077 0.000 2.326 29 V HA 0.323 4.435 4.120 -0.012 0.000 0.281 29 V C -0.606 175.147 176.094 -0.567 0.000 1.015 29 V CA -0.646 61.420 62.300 -0.390 0.000 0.823 29 V CB 1.109 32.582 31.823 -0.584 0.000 1.009 29 V HN 0.434 nan 8.190 nan 0.000 0.436 30 L N 6.038 127.033 121.223 -0.380 0.000 2.278 30 L HA 0.482 4.814 4.340 -0.012 0.000 0.287 30 L C -0.274 176.367 176.870 -0.381 0.000 1.072 30 L CA 0.291 54.940 54.840 -0.318 0.000 0.819 30 L CB -0.034 41.893 42.059 -0.220 0.000 1.176 30 L HN 0.377 nan 8.230 nan 0.000 0.435 31 F N 4.574 124.517 119.950 -0.011 0.000 2.404 31 F HA 0.587 5.107 4.527 -0.011 0.000 0.345 31 F C 0.255 176.042 175.800 -0.020 0.000 1.110 31 F CA -0.486 57.504 58.000 -0.016 0.000 1.130 31 F CB 0.549 39.547 39.000 -0.003 0.000 1.129 31 F HN 0.191 nan 8.300 nan 0.000 0.500 32 L N 1.953 123.274 121.223 0.162 0.000 2.354 32 L HA 0.591 4.924 4.340 -0.012 0.000 0.264 32 L C 0.145 177.094 176.870 0.132 0.000 1.008 32 L CA -1.038 53.860 54.840 0.097 0.000 0.819 32 L CB 2.195 44.283 42.059 0.049 0.000 1.339 32 L HN 0.671 nan 8.230 nan 0.000 0.420 33 S N -0.585 115.169 115.700 0.090 0.000 2.655 33 S HA 0.171 4.634 4.470 -0.012 0.000 0.265 33 S C 0.977 175.618 174.600 0.067 0.000 1.240 33 S CA -0.053 58.194 58.200 0.079 0.000 0.986 33 S CB 1.333 64.548 63.200 0.026 0.000 0.985 33 S HN 0.638 nan 8.310 nan 0.000 0.562 34 T N 1.160 115.672 114.554 -0.070 0.000 2.778 34 T HA -0.070 4.273 4.350 -0.012 0.000 0.269 34 T C 1.090 175.711 174.700 -0.132 0.000 1.050 34 T CA 1.615 63.522 62.100 -0.322 0.000 1.137 34 T CB -0.395 68.243 68.868 -0.384 0.000 0.860 34 T HN 0.648 nan 8.240 nan 0.000 0.468 35 K N 1.104 121.467 120.400 -0.062 0.000 2.446 35 K HA 0.184 4.496 4.320 -0.012 0.000 0.203 35 K C 0.024 176.619 176.600 -0.010 0.000 1.027 35 K CA -0.199 56.069 56.287 -0.032 0.000 1.166 35 K CB 0.356 32.837 32.500 -0.032 0.000 0.869 35 K HN 0.117 nan 8.250 nan 0.000 0.504 36 N N 2.145 120.851 118.700 0.010 0.000 2.783 36 N HA -0.176 4.557 4.740 -0.012 0.000 0.247 36 N C -1.074 174.424 175.510 -0.020 0.000 1.089 36 N CA 0.909 53.964 53.050 0.009 0.000 0.690 36 N CB -1.240 37.249 38.487 0.004 0.000 0.991 36 N HN 0.472 nan 8.380 nan 0.000 0.552 37 Q N 0.078 119.868 119.800 -0.016 0.000 2.282 37 Q HA 0.486 4.818 4.340 -0.012 0.000 0.260 37 Q C 0.448 176.422 176.000 -0.044 0.000 0.964 37 Q CA -0.666 55.115 55.803 -0.035 0.000 0.880 37 Q CB 1.518 30.245 28.738 -0.019 0.000 1.286 37 Q HN 0.276 nan 8.270 nan 0.000 0.445 38 I N 3.964 124.469 120.570 -0.108 0.000 2.471 38 I HA -0.142 4.021 4.170 -0.012 0.000 0.294 38 I C 0.785 176.888 176.117 -0.024 0.000 1.123 38 I CA -0.191 61.021 61.300 -0.147 0.000 1.336 38 I CB 0.208 37.938 38.000 -0.449 0.000 1.430 38 I HN 0.557 nan 8.210 nan 0.000 0.533 39 L N 6.469 127.723 121.223 0.051 0.000 1.994 39 L HA -0.077 4.256 4.340 -0.012 0.000 0.208 39 L C 1.160 178.109 176.870 0.132 0.000 1.071 39 L CA 1.626 56.519 54.840 0.089 0.000 0.745 39 L CB -1.074 41.048 42.059 0.106 0.000 0.892 39 L HN 0.768 nan 8.230 nan 0.000 0.431 40 R N -2.329 118.303 120.500 0.220 0.000 2.855 40 R HA 0.445 4.778 4.340 -0.012 0.000 0.274 40 R C -1.124 175.412 176.300 0.392 0.000 0.997 40 R CA -0.870 55.399 56.100 0.283 0.000 0.856 40 R CB 0.801 31.224 30.300 0.206 0.000 1.378 40 R HN 0.184 nan 8.270 nan 0.000 0.462 41 H N -1.529 117.697 119.070 0.260 0.000 2.747 41 H HA 0.725 5.274 4.556 -0.011 0.000 0.371 41 H C -1.313 174.141 175.328 0.210 0.000 1.161 41 H CA -1.091 55.057 56.048 0.166 0.000 1.167 41 H CB 2.232 32.114 29.762 0.201 0.000 1.732 41 H HN 0.859 nan 8.280 nan 0.000 0.544 42 E N 1.167 121.417 120.200 0.083 0.000 2.191 42 E HA 0.422 4.764 4.350 -0.012 0.000 0.274 42 E C -1.031 175.619 176.600 0.083 0.000 0.948 42 E CA -0.784 55.657 56.400 0.067 0.000 0.802 42 E CB 1.915 31.713 29.700 0.164 0.000 1.137 42 E HN 0.769 nan 8.360 nan 0.000 0.397 43 T N 3.748 118.314 114.554 0.019 0.000 2.893 43 T HA 0.632 4.974 4.350 -0.012 0.000 0.293 43 T C -1.134 173.502 174.700 -0.106 0.000 1.027 43 T CA -0.668 61.396 62.100 -0.060 0.000 0.988 43 T CB 0.456 69.374 68.868 0.084 0.000 1.043 43 T HN 0.463 nan 8.240 nan 0.000 0.461 44 I N 3.877 124.330 120.570 -0.194 0.000 2.497 44 I HA 0.263 4.426 4.170 -0.012 0.000 0.284 44 I C 0.101 176.162 176.117 -0.093 0.000 1.060 44 I CA -0.709 60.528 61.300 -0.105 0.000 1.071 44 I CB 2.396 40.338 38.000 -0.098 0.000 1.216 44 I HN 0.614 nan 8.210 nan 0.000 0.442 45 T N 6.634 121.181 114.554 -0.011 0.000 2.851 45 T HA 0.447 4.789 4.350 -0.012 0.000 0.298 45 T C 0.121 174.761 174.700 -0.100 0.000 0.977 45 T CA 0.031 62.100 62.100 -0.052 0.000 1.126 45 T CB 0.601 69.470 68.868 0.002 0.000 0.916 45 T HN 0.246 nan 8.240 nan 0.000 0.529 46 I N 2.361 122.839 120.570 -0.153 0.000 2.385 46 I HA 0.626 4.789 4.170 -0.012 0.000 0.294 46 I C 0.941 177.011 176.117 -0.078 0.000 0.988 46 I CA 0.133 61.383 61.300 -0.085 0.000 1.265 46 I CB 1.328 39.298 38.000 -0.051 0.000 1.388 46 I HN 0.806 nan 8.210 nan 0.000 0.480 47 G N 1.678 110.451 108.800 -0.044 0.000 2.682 47 G HA2 0.276 4.228 3.960 -0.012 0.000 0.303 47 G HA3 0.276 4.228 3.960 -0.012 0.000 0.303 47 G C 0.427 175.315 174.900 -0.020 0.000 1.341 47 G CA 0.224 45.303 45.100 -0.036 0.000 0.784 47 G HN 0.514 nan 8.290 nan 0.000 0.497 48 T N -1.131 113.413 114.554 -0.017 0.000 2.929 48 T HA -0.026 4.316 4.350 -0.012 0.000 0.271 48 T C 1.684 176.381 174.700 -0.005 0.000 1.085 48 T CA 1.269 63.362 62.100 -0.010 0.000 1.125 48 T CB -0.155 68.707 68.868 -0.010 0.000 0.874 48 T HN 0.196 nan 8.240 nan 0.000 0.494 49 L N 1.463 122.683 121.223 -0.006 0.000 2.857 49 L HA 0.283 4.615 4.340 -0.012 0.000 0.249 49 L C 1.841 178.711 176.870 0.001 0.000 1.172 49 L CA 0.240 55.079 54.840 -0.002 0.000 0.980 49 L CB 0.182 42.239 42.059 -0.003 0.000 1.299 49 L HN 0.374 nan 8.230 nan 0.000 0.535 50 T N -4.612 109.943 114.554 0.000 0.000 3.069 50 T HA 0.214 4.557 4.350 -0.012 0.000 0.252 50 T C 1.865 176.575 174.700 0.016 0.000 1.053 50 T CA 0.471 62.572 62.100 0.003 0.000 0.964 50 T CB 0.560 69.423 68.868 -0.008 0.000 1.005 50 T HN 0.162 nan 8.240 nan 0.000 0.532 51 A N 2.784 125.618 122.820 0.023 0.000 1.940 51 A HA -0.197 4.116 4.320 -0.012 0.000 0.221 51 A C 2.636 180.262 177.584 0.070 0.000 1.190 51 A CA 2.533 54.596 52.037 0.042 0.000 0.647 51 A CB -1.250 17.775 19.000 0.042 0.000 0.821 51 A HN 0.788 nan 8.150 nan 0.000 0.457 52 S N -0.873 114.860 115.700 0.055 0.000 2.496 52 S HA 0.133 4.596 4.470 -0.012 0.000 0.224 52 S C 1.704 176.340 174.600 0.061 0.000 0.996 52 S CA 0.859 59.095 58.200 0.060 0.000 0.927 52 S CB -0.470 62.738 63.200 0.014 0.000 0.774 52 S HN 0.471 nan 8.310 nan 0.000 0.524 53 L N 1.184 122.433 121.223 0.043 0.000 2.240 53 L HA 0.235 4.568 4.340 -0.012 0.000 0.211 53 L C 2.447 179.341 176.870 0.039 0.000 1.106 53 L CA 1.088 55.947 54.840 0.032 0.000 0.793 53 L CB -0.562 41.504 42.059 0.012 0.000 0.927 53 L HN 0.482 nan 8.230 nan 0.000 0.446 54 I N -3.755 116.843 120.570 0.047 0.000 3.860 54 I HA 0.056 4.219 4.170 -0.012 0.000 0.319 54 I C 1.126 177.279 176.117 0.060 0.000 1.279 54 I CA -0.342 60.976 61.300 0.030 0.000 1.220 54 I CB -0.383 37.627 38.000 0.016 0.000 1.027 54 I HN 0.057 nan 8.210 nan 0.000 0.428 55 H N 3.637 122.714 119.070 0.012 0.000 3.064 55 H HA 0.041 4.590 4.556 -0.012 0.000 0.329 55 H C -1.581 173.776 175.328 0.048 0.000 1.020 55 H CA -0.187 55.878 56.048 0.029 0.000 1.402 55 H CB 0.706 30.487 29.762 0.031 0.000 1.379 55 H HN -0.028 nan 8.280 nan 0.000 0.594 56 P HA -0.286 nan 4.420 nan 0.000 0.218 56 P C 1.351 178.879 177.300 0.380 0.000 1.154 56 P CA 1.891 65.084 63.100 0.154 0.000 0.872 56 P CB 0.118 31.849 31.700 0.051 0.000 0.790 57 R N -0.491 120.310 120.500 0.502 0.000 2.133 57 R HA -0.215 4.118 4.340 -0.012 0.000 0.245 57 R C 2.178 178.612 176.300 0.222 0.000 1.137 57 R CA 1.659 57.952 56.100 0.322 0.000 0.947 57 R CB -0.698 29.715 30.300 0.189 0.000 0.865 57 R HN 0.261 nan 8.270 nan 0.000 0.437 58 E N 0.342 120.655 120.200 0.189 0.000 2.106 58 E HA -0.141 4.202 4.350 -0.012 0.000 0.192 58 E C 2.093 178.748 176.600 0.093 0.000 0.984 58 E CA 0.996 57.462 56.400 0.111 0.000 0.806 58 E CB -0.190 29.564 29.700 0.090 0.000 0.750 58 E HN 0.423 nan 8.360 nan 0.000 0.458 59 I N -0.104 120.505 120.570 0.064 0.000 2.202 59 I HA -0.237 3.925 4.170 -0.012 0.000 0.242 59 I C 1.969 178.032 176.117 -0.090 0.000 1.091 59 I CA 1.073 62.330 61.300 -0.071 0.000 1.368 59 I CB -0.212 37.636 38.000 -0.254 0.000 1.058 59 I HN -0.028 nan 8.210 nan 0.000 0.410 60 F N 0.895 120.903 119.950 0.097 0.000 2.615 60 F HA -0.002 4.517 4.527 -0.013 0.000 0.297 60 F C 2.308 178.147 175.800 0.065 0.000 1.124 60 F CA 0.771 58.822 58.000 0.086 0.000 1.451 60 F CB -0.337 38.697 39.000 0.055 0.000 1.103 60 F HN -0.141 nan 8.300 nan 0.000 0.569 61 K N 0.165 120.683 120.400 0.197 0.000 2.026 61 K HA -0.130 4.183 4.320 -0.012 0.000 0.208 61 K C 2.343 178.969 176.600 0.045 0.000 1.048 61 K CA 1.287 57.636 56.287 0.104 0.000 0.929 61 K CB -0.454 32.090 32.500 0.074 0.000 0.713 61 K HN 0.202 nan 8.250 nan 0.000 0.439 62 A N 1.369 124.215 122.820 0.042 0.000 1.972 62 A HA -0.117 4.196 4.320 -0.012 0.000 0.219 62 A C 2.308 179.730 177.584 -0.270 0.000 1.169 62 A CA 1.824 53.825 52.037 -0.061 0.000 0.635 62 A CB -0.574 18.488 19.000 0.103 0.000 0.810 62 A HN 0.354 nan 8.150 nan 0.000 0.446 63 A N -0.145 122.684 122.820 0.016 0.000 1.898 63 A HA -0.018 4.294 4.320 -0.012 0.000 0.216 63 A C 2.109 179.689 177.584 -0.006 0.000 1.181 63 A CA 1.391 53.462 52.037 0.057 0.000 0.620 63 A CB -0.501 18.654 19.000 0.258 0.000 0.819 63 A HN 0.480 nan 8.150 nan 0.000 0.442 64 I N -0.981 119.615 120.570 0.043 0.000 2.252 64 I HA -0.224 3.938 4.170 -0.012 0.000 0.245 64 I C 2.650 178.746 176.117 -0.035 0.000 1.102 64 I CA 1.220 62.536 61.300 0.028 0.000 1.385 64 I CB -0.247 37.786 38.000 0.056 0.000 1.064 64 I HN 0.283 nan 8.210 nan 0.000 0.414 65 R N 0.267 120.721 120.500 -0.077 0.000 2.193 65 R HA -0.062 4.271 4.340 -0.012 0.000 0.213 65 R C 1.617 177.821 176.300 -0.160 0.000 1.055 65 R CA 0.557 56.597 56.100 -0.100 0.000 0.995 65 R CB 0.007 30.253 30.300 -0.091 0.000 0.893 65 R HN 0.253 nan 8.270 nan 0.000 0.459 66 E N 0.178 120.214 120.200 -0.272 0.000 2.481 66 E HA 0.037 4.380 4.350 -0.012 0.000 0.195 66 E C 0.216 176.730 176.600 -0.144 0.000 1.047 66 E CA 0.224 56.443 56.400 -0.302 0.000 0.867 66 E CB 0.330 29.640 29.700 -0.650 0.000 0.858 66 E HN 0.067 nan 8.360 nan 0.000 0.513 67 S N -0.662 114.988 115.700 -0.083 0.000 3.635 67 S HA -0.219 4.244 4.470 -0.012 0.000 0.328 67 S C 0.413 175.032 174.600 0.031 0.000 1.135 67 S CA 0.502 58.693 58.200 -0.014 0.000 0.942 67 S CB -1.948 61.246 63.200 -0.010 0.000 0.930 67 S HN 0.487 nan 8.310 nan 0.000 0.512 68 A N -0.082 122.762 122.820 0.040 0.000 2.401 68 A HA 0.604 4.917 4.320 -0.012 0.000 0.259 68 A C 0.821 178.499 177.584 0.157 0.000 1.103 68 A CA 0.361 52.471 52.037 0.122 0.000 0.789 68 A CB 0.216 19.336 19.000 0.200 0.000 1.035 68 A HN 0.580 nan 8.150 nan 0.000 0.491 69 H N 1.167 120.284 119.070 0.077 0.000 2.436 69 H HA 0.199 4.747 4.556 -0.013 0.000 0.294 69 H C 0.293 175.677 175.328 0.092 0.000 1.048 69 H CA 1.850 57.940 56.048 0.070 0.000 1.353 69 H CB 0.305 30.095 29.762 0.047 0.000 1.414 69 H HN 0.524 nan 8.280 nan 0.000 0.536 70 S N -0.932 114.810 115.700 0.070 0.000 2.570 70 S HA 0.485 4.948 4.470 -0.012 0.000 0.270 70 S C -1.190 173.457 174.600 0.079 0.000 1.149 70 S CA -0.497 57.727 58.200 0.039 0.000 0.837 70 S CB 1.565 64.806 63.200 0.068 0.000 1.124 70 S HN 0.381 nan 8.310 nan 0.000 0.465 71 I N -0.558 120.037 120.570 0.042 0.000 2.740 71 I HA 0.723 4.886 4.170 -0.012 0.000 0.303 71 I C -1.341 174.739 176.117 -0.062 0.000 1.044 71 I CA -1.038 60.234 61.300 -0.047 0.000 1.064 71 I CB 1.601 39.506 38.000 -0.159 0.000 1.249 71 I HN 0.513 nan 8.210 nan 0.000 0.433 72 I N 4.637 125.140 120.570 -0.111 0.000 2.433 72 I HA 0.374 4.537 4.170 -0.012 0.000 0.292 72 I C -0.959 175.093 176.117 -0.108 0.000 1.001 72 I CA -0.824 60.432 61.300 -0.074 0.000 1.119 72 I CB 2.097 40.065 38.000 -0.054 0.000 1.289 72 I HN 0.451 nan 8.210 nan 0.000 0.438 73 L N 7.889 129.070 121.223 -0.069 0.000 2.307 73 L HA 0.585 4.917 4.340 -0.012 0.000 0.282 73 L C -0.647 176.287 176.870 0.107 0.000 1.051 73 L CA -0.179 54.595 54.840 -0.111 0.000 0.804 73 L CB 1.538 43.402 42.059 -0.325 0.000 1.197 73 L HN 0.309 nan 8.230 nan 0.000 0.431 74 V N 4.345 124.315 119.914 0.094 0.000 2.588 74 V HA 0.453 4.566 4.120 -0.012 0.000 0.304 74 V C -1.009 175.218 176.094 0.221 0.000 1.042 74 V CA -0.687 61.768 62.300 0.258 0.000 0.877 74 V CB 1.702 33.644 31.823 0.199 0.000 0.996 74 V HN 0.767 nan 8.190 nan 0.000 0.425 75 H N 3.325 122.659 119.070 0.440 0.000 2.524 75 H HA 0.493 5.041 4.556 -0.013 0.000 0.353 75 H C 0.005 175.560 175.328 0.379 0.000 1.136 75 H CA -0.667 55.634 56.048 0.421 0.000 1.193 75 H CB 1.446 31.449 29.762 0.402 0.000 1.558 75 H HN 0.752 nan 8.280 nan 0.000 0.515 76 N N 2.048 121.090 118.700 0.570 0.000 2.509 76 N HA 0.085 4.818 4.740 -0.012 0.000 0.287 76 N C -0.846 174.970 175.510 0.510 0.000 1.121 76 N CA -0.442 52.876 53.050 0.446 0.000 0.977 76 N CB 1.216 39.962 38.487 0.432 0.000 1.167 76 N HN 0.714 nan 8.380 nan 0.000 0.476 77 H N 0.678 119.873 119.070 0.208 0.000 2.718 77 H HA 0.217 4.766 4.556 -0.011 0.000 0.295 77 H C -1.571 173.827 175.328 0.116 0.000 1.051 77 H CA -1.849 54.281 56.048 0.136 0.000 1.260 77 H CB 2.051 31.868 29.762 0.091 0.000 1.403 77 H HN 0.483 nan 8.280 nan 0.000 0.488 78 P HA -0.205 nan 4.420 nan 0.000 0.217 78 P C 1.575 178.932 177.300 0.095 0.000 1.148 78 P CA 1.211 64.388 63.100 0.129 0.000 0.828 78 P CB 0.271 32.023 31.700 0.087 0.000 0.783 79 S N -1.382 114.361 115.700 0.072 0.000 2.420 79 S HA -0.085 4.377 4.470 -0.012 0.000 0.237 79 S C 1.949 176.595 174.600 0.077 0.000 1.023 79 S CA 1.223 59.455 58.200 0.053 0.000 0.991 79 S CB -1.728 61.485 63.200 0.022 0.000 0.792 79 S HN 0.347 nan 8.310 nan 0.000 0.488 80 G N 1.166 110.039 108.800 0.122 0.000 2.179 80 G HA2 -0.294 3.659 3.960 -0.012 0.000 0.260 80 G HA3 -0.294 3.659 3.960 -0.012 0.000 0.260 80 G C -0.247 174.711 174.900 0.097 0.000 0.977 80 G CA 0.241 45.410 45.100 0.114 0.000 0.641 80 G HN 0.712 nan 8.290 nan 0.000 0.533 81 D N 0.234 120.700 120.400 0.110 0.000 2.347 81 D HA 0.489 5.122 4.640 -0.012 0.000 0.235 81 D C 1.628 178.008 176.300 0.132 0.000 1.149 81 D CA 0.175 54.223 54.000 0.081 0.000 0.850 81 D CB 1.227 42.058 40.800 0.052 0.000 1.061 81 D HN 0.539 nan 8.370 nan 0.000 0.487 82 V N 1.235 121.159 119.914 0.016 0.000 3.623 82 V HA 0.131 4.244 4.120 -0.012 0.000 0.271 82 V C 0.716 176.653 176.094 -0.263 0.000 1.248 82 V CA 0.004 62.248 62.300 -0.093 0.000 1.156 82 V CB -0.567 31.255 31.823 -0.000 0.000 0.870 82 V HN 0.440 nan 8.190 nan 0.000 0.453 83 Q N 2.637 122.288 119.800 -0.249 0.000 2.330 83 Q HA 0.262 4.595 4.340 -0.012 0.000 0.279 83 Q C -2.370 173.356 176.000 -0.457 0.000 1.024 83 Q CA -1.364 54.124 55.803 -0.525 0.000 0.900 83 Q CB 0.694 29.247 28.738 -0.307 0.000 1.221 83 Q HN 0.381 nan 8.270 nan 0.000 0.396 84 P HA 0.007 nan 4.420 nan 0.000 0.276 84 P C -0.278 176.951 177.300 -0.119 0.000 1.235 84 P CA -0.119 62.773 63.100 -0.347 0.000 0.772 84 P CB 0.726 32.111 31.700 -0.526 0.000 0.871 85 S N 2.076 117.798 115.700 0.035 0.000 2.596 85 S HA -0.004 4.458 4.470 -0.012 0.000 0.260 85 S C 1.451 176.057 174.600 0.010 0.000 1.336 85 S CA -0.394 57.800 58.200 -0.011 0.000 0.993 85 S CB 0.084 63.261 63.200 -0.038 0.000 0.923 85 S HN 0.602 nan 8.310 nan 0.000 0.567 86 N N 1.084 119.781 118.700 -0.004 0.000 2.104 86 N HA -0.211 4.522 4.740 -0.012 0.000 0.190 86 N C 1.842 177.372 175.510 0.033 0.000 1.024 86 N CA 1.558 54.618 53.050 0.017 0.000 0.853 86 N CB -0.689 37.800 38.487 0.003 0.000 1.008 86 N HN 0.792 nan 8.380 nan 0.000 0.424 87 A N 1.086 123.912 122.820 0.010 0.000 1.902 87 A HA -0.151 4.162 4.320 -0.012 0.000 0.217 87 A C 1.851 179.446 177.584 0.019 0.000 1.181 87 A CA 1.667 53.704 52.037 0.000 0.000 0.623 87 A CB -0.500 18.480 19.000 -0.032 0.000 0.818 87 A HN 0.358 nan 8.150 nan 0.000 0.443 88 D N -0.245 120.187 120.400 0.054 0.000 2.178 88 D HA -0.120 4.513 4.640 -0.012 0.000 0.201 88 D C 1.894 178.328 176.300 0.223 0.000 0.980 88 D CA 1.387 55.475 54.000 0.147 0.000 0.842 88 D CB -0.171 40.782 40.800 0.255 0.000 0.948 88 D HN 0.541 nan 8.370 nan 0.000 0.472 89 K N 0.150 120.698 120.400 0.248 0.000 2.076 89 K HA -0.051 4.262 4.320 -0.012 0.000 0.204 89 K C 2.193 178.883 176.600 0.150 0.000 1.051 89 K CA 0.549 57.019 56.287 0.306 0.000 0.949 89 K CB 0.108 32.758 32.500 0.251 0.000 0.726 89 K HN -0.066 nan 8.250 nan 0.000 0.443 90 Q N 0.702 120.556 119.800 0.090 0.000 2.030 90 Q HA -0.155 4.177 4.340 -0.012 0.000 0.204 90 Q C 2.334 178.345 176.000 0.019 0.000 0.986 90 Q CA 1.480 57.311 55.803 0.047 0.000 0.843 90 Q CB -0.944 27.810 28.738 0.028 0.000 0.904 90 Q HN 0.248 nan 8.270 nan 0.000 0.420 91 V N 0.778 120.693 119.914 0.003 0.000 2.332 91 V HA -0.262 3.850 4.120 -0.012 0.000 0.248 91 V C 1.833 177.884 176.094 -0.071 0.000 1.055 91 V CA 2.612 64.891 62.300 -0.035 0.000 1.038 91 V CB -0.801 31.002 31.823 -0.033 0.000 0.651 91 V HN 0.443 nan 8.190 nan 0.000 0.450 92 T N 0.080 114.576 114.554 -0.096 0.000 2.665 92 T HA -0.233 4.109 4.350 -0.012 0.000 0.268 92 T C 2.097 176.775 174.700 -0.036 0.000 1.035 92 T CA 2.236 64.253 62.100 -0.139 0.000 1.151 92 T CB -0.642 68.069 68.868 -0.262 0.000 0.862 92 T HN 0.721 nan 8.240 nan 0.000 0.438 93 S N 0.870 116.578 115.700 0.013 0.000 2.356 93 S HA -0.064 4.399 4.470 -0.012 0.000 0.223 93 S C 2.107 176.717 174.600 0.017 0.000 1.032 93 S CA 0.921 59.142 58.200 0.035 0.000 1.005 93 S CB -0.583 62.649 63.200 0.054 0.000 0.867 93 S HN 0.469 nan 8.310 nan 0.000 0.449 94 I N 1.348 121.919 120.570 0.002 0.000 2.179 94 I HA -0.131 4.032 4.170 -0.012 0.000 0.242 94 I C 2.315 178.439 176.117 0.012 0.000 1.088 94 I CA 0.900 62.194 61.300 -0.009 0.000 1.357 94 I CB -0.273 37.705 38.000 -0.037 0.000 1.051 94 I HN 0.323 nan 8.210 nan 0.000 0.409 95 L N 0.906 122.145 121.223 0.026 0.000 2.131 95 L HA -0.217 4.116 4.340 -0.012 0.000 0.210 95 L C 2.465 179.436 176.870 0.169 0.000 1.092 95 L CA 1.736 56.656 54.840 0.134 0.000 0.759 95 L CB -1.231 40.856 42.059 0.047 0.000 0.903 95 L HN 0.384 nan 8.230 nan 0.000 0.435 96 K N 0.387 120.832 120.400 0.075 0.000 2.062 96 K HA -0.176 4.137 4.320 -0.012 0.000 0.205 96 K C 2.045 178.656 176.600 0.020 0.000 1.051 96 K CA 1.045 57.372 56.287 0.065 0.000 0.941 96 K CB 0.144 32.674 32.500 0.051 0.000 0.719 96 K HN 0.190 nan 8.250 nan 0.000 0.440 97 K N 0.378 120.780 120.400 0.004 0.000 2.002 97 K HA -0.109 4.203 4.320 -0.012 0.000 0.209 97 K C 2.250 178.798 176.600 -0.086 0.000 1.048 97 K CA 1.422 57.692 56.287 -0.028 0.000 0.930 97 K CB -0.259 32.232 32.500 -0.015 0.000 0.714 97 K HN 0.237 nan 8.250 nan 0.000 0.438 98 A N 1.042 123.801 122.820 -0.101 0.000 1.978 98 A HA -0.136 4.177 4.320 -0.012 0.000 0.220 98 A C 2.332 179.566 177.584 -0.584 0.000 1.170 98 A CA 2.059 53.948 52.037 -0.247 0.000 0.636 98 A CB -1.080 17.837 19.000 -0.138 0.000 0.810 98 A HN 0.482 nan 8.150 nan 0.000 0.448 99 G N -0.871 107.615 108.800 -0.523 0.000 2.448 99 G HA2 -0.108 3.844 3.960 -0.012 0.000 0.218 99 G HA3 -0.108 3.844 3.960 -0.012 0.000 0.218 99 G C 1.106 175.854 174.900 -0.254 0.000 1.135 99 G CA 1.028 45.805 45.100 -0.537 0.000 0.784 99 G HN 0.452 nan 8.290 nan 0.000 0.543 100 D N 0.457 120.763 120.400 -0.156 0.000 2.084 100 D HA -0.056 4.577 4.640 -0.012 0.000 0.199 100 D C 2.539 178.769 176.300 -0.117 0.000 0.981 100 D CA 0.115 54.056 54.000 -0.098 0.000 0.841 100 D CB -0.556 40.211 40.800 -0.055 0.000 0.997 100 D HN 0.137 nan 8.370 nan 0.000 0.454 101 L N 0.284 121.431 121.223 -0.127 0.000 2.026 101 L HA -0.276 4.056 4.340 -0.012 0.000 0.231 101 L C 2.108 178.898 176.870 -0.132 0.000 1.095 101 L CA 1.441 56.210 54.840 -0.118 0.000 0.810 101 L CB -0.247 41.736 42.059 -0.127 0.000 0.909 101 L HN 0.112 nan 8.230 nan 0.000 0.444 102 L N -0.390 120.707 121.223 -0.211 0.000 2.551 102 L HA -0.063 4.270 4.340 -0.012 0.000 0.228 102 L C 1.123 177.914 176.870 -0.131 0.000 1.153 102 L CA 0.968 55.696 54.840 -0.187 0.000 0.851 102 L CB -0.916 40.962 42.059 -0.302 0.000 0.959 102 L HN 0.391 nan 8.230 nan 0.000 0.451 103 Q N -0.284 119.442 119.800 -0.125 0.000 2.451 103 Q HA -0.211 4.121 4.340 -0.012 0.000 0.305 103 Q C -0.524 175.421 176.000 -0.091 0.000 1.345 103 Q CA 0.556 56.306 55.803 -0.087 0.000 0.854 103 Q CB -1.631 27.077 28.738 -0.051 0.000 1.162 103 Q HN 0.403 nan 8.270 nan 0.000 0.440 104 I N 0.343 120.857 120.570 -0.094 0.000 2.468 104 I HA 0.236 4.398 4.170 -0.012 0.000 0.284 104 I C 0.231 176.395 176.117 0.077 0.000 1.038 104 I CA -0.521 60.779 61.300 0.001 0.000 1.083 104 I CB 1.603 39.710 38.000 0.179 0.000 1.223 104 I HN 0.113 nan 8.210 nan 0.000 0.443 105 E N 5.313 125.517 120.200 0.007 0.000 2.313 105 E HA 0.188 4.531 4.350 -0.012 0.000 0.276 105 E C -0.832 175.831 176.600 0.106 0.000 1.031 105 E CA -0.897 55.526 56.400 0.038 0.000 0.857 105 E CB 1.463 31.156 29.700 -0.011 0.000 1.040 105 E HN 0.391 nan 8.360 nan 0.000 0.408 106 L N 6.372 127.674 121.223 0.132 0.000 2.433 106 L HA 0.033 4.366 4.340 -0.012 0.000 0.284 106 L C 0.555 177.465 176.870 0.067 0.000 1.120 106 L CA 0.402 55.300 54.840 0.096 0.000 0.879 106 L CB 0.285 42.402 42.059 0.097 0.000 1.232 106 L HN 0.748 nan 8.230 nan 0.000 0.454 107 L N 3.023 124.277 121.223 0.051 0.000 2.093 107 L HA 0.122 4.455 4.340 -0.012 0.000 0.208 107 L C 0.438 177.350 176.870 0.069 0.000 1.085 107 L CA 1.383 56.255 54.840 0.053 0.000 0.755 107 L CB -0.136 41.947 42.059 0.040 0.000 0.904 107 L HN 0.786 nan 8.230 nan 0.000 0.435 108 D N -3.182 117.263 120.400 0.075 0.000 2.653 108 D HA 0.199 4.832 4.640 -0.012 0.000 0.258 108 D C -1.553 174.842 176.300 0.157 0.000 1.252 108 D CA -0.531 53.544 54.000 0.126 0.000 0.777 108 D CB 1.034 41.904 40.800 0.117 0.000 1.339 108 D HN 0.106 nan 8.370 nan 0.000 0.422 109 H N 0.871 119.986 119.070 0.075 0.000 2.589 109 H HA 0.614 5.164 4.556 -0.011 0.000 0.335 109 H C -1.325 174.168 175.328 0.275 0.000 1.019 109 H CA -0.749 55.324 56.048 0.041 0.000 1.213 109 H CB 1.145 30.729 29.762 -0.296 0.000 1.472 109 H HN 0.030 nan 8.280 nan 0.000 0.508 110 V N 7.418 127.557 119.914 0.375 0.000 2.448 110 V HA 0.258 4.371 4.120 -0.012 0.000 0.295 110 V C 0.203 176.467 176.094 0.284 0.000 1.025 110 V CA -0.728 61.754 62.300 0.303 0.000 0.859 110 V CB 1.485 33.438 31.823 0.216 0.000 0.988 110 V HN 0.652 nan 8.190 nan 0.000 0.431 111 I N 5.493 126.211 120.570 0.246 0.000 2.325 111 I HA 0.423 4.586 4.170 -0.012 0.000 0.291 111 I C 0.052 176.290 176.117 0.202 0.000 1.019 111 I CA -0.498 60.880 61.300 0.130 0.000 1.302 111 I CB 1.572 39.476 38.000 -0.159 0.000 1.401 111 I HN 0.565 nan 8.210 nan 0.000 0.485 112 V N 3.242 123.284 119.914 0.213 0.000 2.547 112 V HA 1.021 5.134 4.120 -0.012 0.000 0.299 112 V C 0.136 176.366 176.094 0.227 0.000 1.040 112 V CA -0.191 62.280 62.300 0.286 0.000 0.913 112 V CB 1.175 33.158 31.823 0.267 0.000 0.992 112 V HN 0.821 nan 8.190 nan 0.000 0.449 113 G N 2.156 111.108 108.800 0.253 0.000 3.135 113 G HA2 0.401 4.354 3.960 -0.012 0.000 0.278 113 G HA3 0.401 4.354 3.960 -0.012 0.000 0.278 113 G C -1.139 173.892 174.900 0.219 0.000 1.302 113 G CA -1.129 44.091 45.100 0.200 0.000 0.880 113 G HN 0.713 nan 8.290 nan 0.000 0.574 114 N N 1.019 119.817 118.700 0.163 0.000 2.402 114 N HA 0.219 4.952 4.740 -0.012 0.000 0.259 114 N C -0.197 175.418 175.510 0.176 0.000 1.167 114 N CA 0.051 53.194 53.050 0.155 0.000 0.949 114 N CB 0.092 38.643 38.487 0.106 0.000 1.212 114 N HN 0.432 nan 8.380 nan 0.000 0.493 115 N N 0.615 119.491 118.700 0.294 0.000 2.725 115 N HA -0.231 4.502 4.740 -0.012 0.000 0.249 115 N C -1.338 174.252 175.510 0.133 0.000 1.103 115 N CA 1.081 54.352 53.050 0.368 0.000 0.707 115 N CB -0.883 37.737 38.487 0.222 0.000 1.043 115 N HN 0.628 nan 8.380 nan 0.000 0.553 116 D N -1.603 118.844 120.400 0.078 0.000 2.615 116 D HA 0.707 5.340 4.640 -0.012 0.000 0.267 116 D C -1.177 175.091 176.300 -0.054 0.000 1.236 116 D CA -0.528 53.325 54.000 -0.245 0.000 0.839 116 D CB 0.883 41.561 40.800 -0.203 0.000 1.380 116 D HN 0.111 nan 8.370 nan 0.000 0.433 117 W N 0.652 121.780 121.300 -0.287 0.000 3.047 117 W HA 0.753 5.402 4.660 -0.018 0.000 0.341 117 W C -2.023 174.513 176.519 0.029 0.000 1.225 117 W CA -1.307 55.993 57.345 -0.074 0.000 1.150 117 W CB 0.757 30.178 29.460 -0.064 0.000 1.470 117 W HN 0.228 nan 8.180 nan 0.000 0.578 118 F N 2.724 122.752 119.950 0.129 0.000 2.536 118 F HA 0.567 5.090 4.527 -0.007 0.000 0.322 118 F C -0.560 175.370 175.800 0.216 0.000 1.144 118 F CA -0.778 57.243 58.000 0.035 0.000 0.924 118 F CB 1.806 40.700 39.000 -0.176 0.000 1.181 118 F HN 0.490 nan 8.300 nan 0.000 0.438 119 S N 5.605 121.266 115.700 -0.065 0.000 2.442 119 S HA 0.326 4.788 4.470 -0.012 0.000 0.297 119 S C 0.779 175.349 174.600 -0.049 0.000 1.131 119 S CA -0.430 57.830 58.200 0.100 0.000 1.092 119 S CB 0.418 63.712 63.200 0.158 0.000 0.998 119 S HN 0.644 nan 8.310 nan 0.000 0.478 120 F N 3.668 123.671 119.950 0.089 0.000 2.134 120 F HA 0.032 4.552 4.527 -0.011 0.000 0.299 120 F C 2.529 178.394 175.800 0.109 0.000 1.097 120 F CA 1.520 59.624 58.000 0.173 0.000 1.264 120 F CB -0.414 38.720 39.000 0.223 0.000 1.001 120 F HN 0.579 nan 8.300 nan 0.000 0.479 121 R N 0.993 121.659 120.500 0.276 0.000 2.083 121 R HA -0.165 4.168 4.340 -0.012 0.000 0.237 121 R C 1.629 177.964 176.300 0.058 0.000 1.137 121 R CA 2.149 58.340 56.100 0.153 0.000 0.951 121 R CB -0.910 29.465 30.300 0.125 0.000 0.851 121 R HN 0.116 nan 8.270 nan 0.000 0.434 122 D N -0.516 119.887 120.400 0.005 0.000 2.350 122 D HA -0.117 4.516 4.640 -0.012 0.000 0.216 122 D C 0.626 176.734 176.300 -0.320 0.000 0.968 122 D CA 1.003 54.926 54.000 -0.128 0.000 0.894 122 D CB -0.090 40.629 40.800 -0.136 0.000 0.909 122 D HN 0.515 nan 8.370 nan 0.000 0.520 123 H N -0.444 118.506 119.070 -0.201 0.000 2.487 123 H HA 0.430 4.982 4.556 -0.007 0.000 0.290 123 H C 0.837 176.133 175.328 -0.052 0.000 1.081 123 H CA 0.286 56.231 56.048 -0.171 0.000 1.116 123 H CB 0.639 30.230 29.762 -0.285 0.000 1.560 123 H HN -0.024 nan 8.280 nan 0.000 0.548 124 A N 1.121 123.968 122.820 0.045 0.000 2.826 124 A HA -0.212 4.100 4.320 -0.012 0.000 0.274 124 A C 1.320 178.975 177.584 0.119 0.000 1.443 124 A CA 0.830 52.908 52.037 0.067 0.000 0.833 124 A CB -2.359 16.663 19.000 0.038 0.000 1.023 124 A HN 0.470 nan 8.150 nan 0.000 0.600 125 L N -1.515 119.817 121.223 0.181 0.000 2.477 125 L HA 0.223 4.556 4.340 -0.012 0.000 0.220 125 L C 1.588 178.648 176.870 0.317 0.000 1.106 125 L CA -0.056 54.938 54.840 0.257 0.000 0.851 125 L CB -0.201 42.036 42.059 0.296 0.000 0.994 125 L HN 0.551 nan 8.230 nan 0.000 0.462 126 L N 0.000 121.389 121.223 0.276 0.000 2.949 126 L HA 0.000 4.333 4.340 -0.012 0.000 0.249 126 L CA 0.000 54.969 54.840 0.215 0.000 0.813 126 L CB 0.000 42.165 42.059 0.177 0.000 0.961 126 L HN 0.000 nan 8.230 nan 0.000 0.502