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 2r2e_1_A DATA FIRST_RESID 1 DATA SEQUENCE DIVMSQSPSS LAVSAGEKVT MScKSSQSLK NYLAWYQQKP GQSPKLLIYW DATA SEQUENCE ASTRESGVPD RFTGSGSGTD FTLTITSVQA EDLAVYYcKQ SYNLRTFGGG DATA SEQUENCE TKLEIKRADA APTVSIFPPS SEQLTSGGAS VVcFLNNFYP KDINVKWKID DATA SEQUENCE GSERQNGVLN SWTDQDSKDS TYSMSSTLTL TKDEYERHNS YTcEATHKTS DATA SEQUENCE TSPIVKSFNR NEC VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.326 176.300 0.043 0.000 2.045 1 D CA 0.000 54.020 54.000 0.033 0.000 0.868 1 D CB 0.000 40.818 40.800 0.030 0.000 0.688 2 I N 1.225 121.822 120.570 0.045 0.000 2.355 2 I HA 0.409 4.505 4.170 -0.124 0.000 0.288 2 I C 0.013 176.152 176.117 0.037 0.000 0.999 2 I CA -1.164 60.165 61.300 0.049 0.000 1.163 2 I CB 1.882 39.923 38.000 0.069 0.000 1.316 2 I HN -0.091 nan 8.210 nan 0.000 0.454 3 V N 7.183 127.120 119.914 0.038 0.000 2.383 3 V HA 0.359 4.404 4.120 -0.124 0.000 0.275 3 V C 0.332 176.451 176.094 0.041 0.000 1.036 3 V CA -0.394 61.929 62.300 0.039 0.000 0.889 3 V CB 1.305 33.151 31.823 0.038 0.000 0.985 3 V HN 0.579 nan 8.190 nan 0.000 0.459 4 M N 4.650 124.275 119.600 0.041 0.000 2.336 4 M HA 0.587 4.993 4.480 -0.124 0.000 0.342 4 M C -0.106 176.230 176.300 0.060 0.000 1.128 4 M CA -0.162 55.162 55.300 0.040 0.000 1.016 4 M CB 1.534 34.143 32.600 0.016 0.000 1.665 4 M HN 0.772 nan 8.290 nan 0.000 0.445 5 S N 2.961 118.700 115.700 0.064 0.000 2.536 5 S HA 0.748 5.144 4.470 -0.124 0.000 0.271 5 S C -1.195 173.458 174.600 0.088 0.000 1.134 5 S CA -0.951 57.295 58.200 0.076 0.000 0.897 5 S CB 2.544 65.785 63.200 0.068 0.000 1.094 5 S HN 0.682 nan 8.310 nan 0.000 0.473 6 Q N 0.822 120.682 119.800 0.100 0.000 2.387 6 Q HA 0.786 5.051 4.340 -0.124 0.000 0.273 6 Q C -1.204 174.867 176.000 0.118 0.000 1.089 6 Q CA -0.864 55.016 55.803 0.128 0.000 0.824 6 Q CB 2.451 31.277 28.738 0.146 0.000 1.367 6 Q HN 0.726 nan 8.270 nan 0.000 0.443 7 S N 1.668 117.451 115.700 0.138 0.000 2.541 7 S HA 0.603 4.999 4.470 -0.124 0.000 0.280 7 S C -2.545 172.120 174.600 0.109 0.000 1.112 7 S CA -1.123 57.141 58.200 0.106 0.000 0.925 7 S CB 1.670 64.923 63.200 0.088 0.000 1.067 7 S HN 0.401 nan 8.310 nan 0.000 0.479 8 P HA 0.340 nan 4.420 nan 0.000 0.279 8 P C 0.300 177.641 177.300 0.069 0.000 1.282 8 P CA -0.393 62.746 63.100 0.064 0.000 0.788 8 P CB 0.474 32.203 31.700 0.048 0.000 1.139 9 S N -0.900 114.834 115.700 0.055 0.000 2.355 9 S HA -0.021 4.374 4.470 -0.124 0.000 0.222 9 S C 1.047 175.677 174.600 0.049 0.000 1.031 9 S CA 1.339 59.569 58.200 0.050 0.000 0.993 9 S CB -0.473 62.751 63.200 0.041 0.000 0.859 9 S HN 0.798 nan 8.310 nan 0.000 0.453 10 S N -0.024 115.705 115.700 0.049 0.000 2.565 10 S HA 0.752 5.147 4.470 -0.124 0.000 0.269 10 S C -1.087 173.544 174.600 0.051 0.000 1.153 10 S CA -1.150 57.083 58.200 0.054 0.000 0.835 10 S CB 1.789 65.019 63.200 0.050 0.000 1.122 10 S HN 0.539 nan 8.310 nan 0.000 0.462 11 L N -1.484 119.774 121.223 0.059 0.000 2.671 11 L HA 1.035 5.301 4.340 -0.124 0.000 0.259 11 L C -1.518 175.392 176.870 0.066 0.000 1.021 11 L CA -1.210 53.661 54.840 0.052 0.000 0.871 11 L CB 1.241 43.321 42.059 0.035 0.000 1.472 11 L HN 1.177 nan 8.230 nan 0.000 0.410 12 A N 1.463 124.322 122.820 0.065 0.000 2.356 12 A HA 0.858 5.104 4.320 -0.124 0.000 0.310 12 A C -1.350 176.265 177.584 0.052 0.000 1.075 12 A CA -0.618 51.468 52.037 0.081 0.000 0.746 12 A CB 1.963 21.036 19.000 0.122 0.000 1.221 12 A HN 0.621 nan 8.150 nan 0.000 0.443 13 V N 1.854 121.790 119.914 0.036 0.000 2.709 13 V HA 0.447 4.493 4.120 -0.124 0.000 0.308 13 V C 0.418 176.510 176.094 -0.002 0.000 1.062 13 V CA -0.450 61.854 62.300 0.007 0.000 0.901 13 V CB 2.371 34.184 31.823 -0.017 0.000 1.003 13 V HN 1.018 nan 8.190 nan 0.000 0.425 14 S N 3.012 118.703 115.700 -0.014 0.000 2.579 14 S HA 0.488 4.883 4.470 -0.124 0.000 0.275 14 S C 0.490 175.066 174.600 -0.041 0.000 1.345 14 S CA 0.035 58.215 58.200 -0.034 0.000 1.031 14 S CB 1.085 64.266 63.200 -0.033 0.000 0.892 14 S HN 1.136 nan 8.310 nan 0.000 0.529 15 A N 1.238 124.028 122.820 -0.050 0.000 2.540 15 A HA 0.466 4.711 4.320 -0.124 0.000 0.239 15 A C 1.545 179.100 177.584 -0.050 0.000 1.061 15 A CA 0.319 52.327 52.037 -0.049 0.000 0.758 15 A CB -1.063 17.908 19.000 -0.049 0.000 0.991 15 A HN 1.819 nan 8.150 nan 0.000 0.502 16 G N 1.001 109.767 108.800 -0.057 0.000 2.199 16 G HA2 -0.188 3.698 3.960 -0.124 0.000 0.254 16 G HA3 -0.188 3.698 3.960 -0.124 0.000 0.254 16 G C 0.173 175.035 174.900 -0.062 0.000 0.982 16 G CA 0.525 45.590 45.100 -0.058 0.000 0.632 16 G HN 0.800 nan 8.290 nan 0.000 0.529 17 E N 0.179 120.342 120.200 -0.062 0.000 2.359 17 E HA 0.532 4.808 4.350 -0.124 0.000 0.255 17 E C 0.319 176.869 176.600 -0.084 0.000 1.191 17 E CA -0.632 55.731 56.400 -0.061 0.000 0.952 17 E CB 0.732 30.404 29.700 -0.047 0.000 1.152 17 E HN 0.391 nan 8.360 nan 0.000 0.496 18 K N 0.498 120.849 120.400 -0.082 0.000 2.159 18 K HA 0.415 4.660 4.320 -0.124 0.000 0.266 18 K C -1.096 175.442 176.600 -0.104 0.000 0.975 18 K CA -0.508 55.717 56.287 -0.104 0.000 0.865 18 K CB 1.026 33.472 32.500 -0.089 0.000 1.087 18 K HN 0.130 nan 8.250 nan 0.000 0.446 19 V N 2.756 122.586 119.914 -0.140 0.000 2.555 19 V HA 0.422 4.467 4.120 -0.124 0.000 0.302 19 V C -0.355 175.643 176.094 -0.161 0.000 1.038 19 V CA -0.726 61.489 62.300 -0.141 0.000 0.887 19 V CB 1.746 33.461 31.823 -0.179 0.000 0.991 19 V HN 1.019 nan 8.190 nan 0.000 0.434 20 T N 2.735 117.213 114.554 -0.126 0.000 2.893 20 T HA 0.846 5.122 4.350 -0.124 0.000 0.293 20 T C -0.792 173.849 174.700 -0.098 0.000 1.027 20 T CA -0.776 61.248 62.100 -0.127 0.000 0.988 20 T CB 1.829 70.650 68.868 -0.079 0.000 1.043 20 T HN 0.781 nan 8.240 nan 0.000 0.461 21 M N 0.662 120.194 119.600 -0.113 0.000 2.593 21 M HA 0.809 5.214 4.480 -0.124 0.000 0.290 21 M C -1.383 174.989 176.300 0.121 0.000 1.244 21 M CA -0.834 54.462 55.300 -0.007 0.000 0.857 21 M CB 2.397 34.989 32.600 -0.013 0.000 1.738 21 M HN 0.505 nan 8.290 nan 0.000 0.461 22 S N 0.690 116.535 115.700 0.240 0.000 2.607 22 S HA 0.807 5.202 4.470 -0.124 0.000 0.303 22 S C -1.348 173.495 174.600 0.405 0.000 1.086 22 S CA -0.729 57.657 58.200 0.310 0.000 0.995 22 S CB 1.997 65.302 63.200 0.175 0.000 1.084 22 S HN 0.875 nan 8.310 nan 0.000 0.507 23 c N 2.305 121.130 118.600 0.376 0.000 2.642 23 c HA 0.698 5.193 4.570 -0.124 0.000 0.344 23 c C -0.891 173.335 174.090 0.226 0.000 1.110 23 c CA -0.672 55.792 56.329 0.226 0.000 1.298 23 c CB 0.395 42.897 42.510 -0.013 0.000 1.827 23 c HN 1.035 nan 8.230 nan 0.000 0.467 24 K N 3.516 124.006 120.400 0.150 0.000 2.156 24 K HA 0.695 4.940 4.320 -0.124 0.000 0.254 24 K C -0.578 176.096 176.600 0.124 0.000 0.950 24 K CA -0.089 56.280 56.287 0.135 0.000 0.849 24 K CB 1.675 34.227 32.500 0.087 0.000 1.100 24 K HN 0.725 nan 8.250 nan 0.000 0.434 25 S N 0.809 116.593 115.700 0.139 0.000 2.472 25 S HA 0.132 4.527 4.470 -0.124 0.000 0.303 25 S C 0.828 175.465 174.600 0.062 0.000 1.099 25 S CA -0.619 57.644 58.200 0.105 0.000 1.077 25 S CB 1.244 64.537 63.200 0.155 0.000 1.031 25 S HN 0.723 nan 8.310 nan 0.000 0.487 26 S N 3.145 118.872 115.700 0.046 0.000 2.474 26 S HA -0.005 4.390 4.470 -0.124 0.000 0.235 26 S C 0.461 175.074 174.600 0.021 0.000 0.997 26 S CA 0.307 58.527 58.200 0.033 0.000 0.949 26 S CB -0.488 62.732 63.200 0.033 0.000 0.766 26 S HN 0.845 nan 8.310 nan 0.000 0.517 27 Q N -0.057 119.752 119.800 0.016 0.000 2.418 27 Q HA 0.628 4.894 4.340 -0.124 0.000 0.282 27 Q C -0.811 175.156 176.000 -0.054 0.000 1.044 27 Q CA -0.841 54.954 55.803 -0.013 0.000 0.813 27 Q CB 1.241 29.978 28.738 -0.001 0.000 1.428 27 Q HN -0.004 nan 8.270 nan 0.000 0.402 28 S N 1.339 116.978 115.700 -0.102 0.000 2.558 28 S HA 0.190 4.585 4.470 -0.124 0.000 0.288 28 S C 0.099 174.503 174.600 -0.326 0.000 1.318 28 S CA -0.065 58.047 58.200 -0.147 0.000 1.056 28 S CB 0.005 63.116 63.200 -0.148 0.000 0.853 28 S HN 0.521 nan 8.310 nan 0.000 0.505 29 L N 2.438 123.557 121.223 -0.173 0.000 2.783 29 L HA 0.522 4.788 4.340 -0.124 0.000 0.205 29 L C 0.443 177.210 176.870 -0.173 0.000 1.985 29 L CA -1.360 53.349 54.840 -0.218 0.000 2.546 29 L CB -0.302 41.809 42.059 0.088 0.000 2.829 29 L HN 0.554 nan 8.230 nan 0.000 0.614 30 K N 0.938 121.112 120.400 -0.377 0.000 2.467 30 K HA -0.249 3.996 4.320 -0.124 0.000 0.249 30 K C -0.667 175.682 176.600 -0.418 0.000 1.077 30 K CA 0.778 56.780 56.287 -0.475 0.000 1.115 30 K CB -0.372 31.617 32.500 -0.853 0.000 0.707 30 K HN 0.395 nan 8.250 nan 0.000 0.422 31 N N 2.074 120.679 118.700 -0.158 0.000 2.408 31 N HA 0.127 4.792 4.740 -0.124 0.000 0.257 31 N C -0.970 174.564 175.510 0.040 0.000 1.064 31 N CA -0.206 52.849 53.050 0.008 0.000 0.952 31 N CB 0.428 39.092 38.487 0.294 0.000 1.093 31 N HN 0.357 nan 8.380 nan 0.000 0.490 32 Y N 3.119 123.536 120.300 0.195 0.000 2.632 32 Y HA 0.205 4.769 4.550 0.024 0.000 0.336 32 Y C -0.102 175.804 175.900 0.011 0.000 1.237 32 Y CA -0.526 57.702 58.100 0.212 0.000 1.595 32 Y CB 0.313 38.918 38.460 0.242 0.000 1.508 32 Y HN 0.288 nan 8.280 nan 0.000 0.480 33 L N 2.685 123.933 121.223 0.041 0.000 2.476 33 L HA 0.775 5.040 4.340 -0.124 0.000 0.269 33 L C -1.203 175.570 176.870 -0.162 0.000 0.965 33 L CA -0.352 54.312 54.840 -0.293 0.000 0.845 33 L CB 1.333 42.791 42.059 -1.003 0.000 1.259 33 L HN 0.409 nan 8.230 nan 0.000 0.403 34 A N 4.352 127.082 122.820 -0.150 0.000 2.354 34 A HA 0.839 5.084 4.320 -0.124 0.000 0.321 34 A C -2.004 175.521 177.584 -0.099 0.000 1.125 34 A CA -0.504 51.507 52.037 -0.044 0.000 0.799 34 A CB 1.043 20.054 19.000 0.019 0.000 1.293 34 A HN 0.738 nan 8.150 nan 0.000 0.452 35 W N -0.086 121.196 121.300 -0.030 0.000 2.702 35 W HA 0.652 5.239 4.660 -0.121 0.000 0.331 35 W C -1.286 175.196 176.519 -0.062 0.000 1.049 35 W CA 0.085 57.488 57.345 0.095 0.000 1.230 35 W CB 1.552 31.075 29.460 0.105 0.000 1.408 35 W HN 0.597 nan 8.180 nan 0.000 0.492 36 Y N 1.176 121.752 120.300 0.459 0.000 2.485 36 Y HA 0.387 4.856 4.550 -0.136 0.000 0.345 36 Y C -0.110 175.949 175.900 0.266 0.000 0.998 36 Y CA -1.384 56.903 58.100 0.313 0.000 1.059 36 Y CB 2.206 40.843 38.460 0.295 0.000 1.234 36 Y HN 0.291 nan 8.280 nan 0.000 0.461 37 Q N 2.629 122.557 119.800 0.212 0.000 2.333 37 Q HA 0.323 4.588 4.340 -0.124 0.000 0.268 37 Q C -1.411 174.570 176.000 -0.032 0.000 1.007 37 Q CA -0.765 54.978 55.803 -0.100 0.000 0.810 37 Q CB 1.463 30.102 28.738 -0.165 0.000 1.264 37 Q HN 0.783 nan 8.270 nan 0.000 0.452 38 Q N 4.434 124.190 119.800 -0.073 0.000 2.523 38 Q HA 0.271 4.536 4.340 -0.124 0.000 0.251 38 Q C -1.074 174.885 176.000 -0.069 0.000 1.033 38 Q CA -0.414 55.382 55.803 -0.011 0.000 0.746 38 Q CB 0.903 29.700 28.738 0.098 0.000 1.189 38 Q HN 0.502 nan 8.270 nan 0.000 0.508 39 K N 3.073 123.430 120.400 -0.071 0.000 2.380 39 K HA 0.174 4.420 4.320 -0.124 0.000 0.267 39 K C -2.362 174.224 176.600 -0.023 0.000 0.990 39 K CA -1.466 54.791 56.287 -0.050 0.000 0.946 39 K CB 0.078 32.557 32.500 -0.034 0.000 0.937 39 K HN 0.389 nan 8.250 nan 0.000 0.491 40 P HA -0.079 nan 4.420 nan 0.000 0.261 40 P C 0.514 177.812 177.300 -0.004 0.000 1.183 40 P CA 0.916 64.015 63.100 -0.001 0.000 0.761 40 P CB 0.388 32.089 31.700 0.003 0.000 0.785 41 G N 1.682 110.482 108.800 -0.000 0.000 2.179 41 G HA2 -0.244 3.641 3.960 -0.124 0.000 0.260 41 G HA3 -0.244 3.641 3.960 -0.124 0.000 0.260 41 G C 0.074 174.966 174.900 -0.013 0.000 0.977 41 G CA -0.179 44.918 45.100 -0.005 0.000 0.641 41 G HN 0.575 nan 8.290 nan 0.000 0.533 42 Q N -0.109 119.682 119.800 -0.015 0.000 2.297 42 Q HA 0.649 4.914 4.340 -0.124 0.000 0.269 42 Q C -0.129 175.855 176.000 -0.026 0.000 1.051 42 Q CA -0.576 55.216 55.803 -0.019 0.000 0.869 42 Q CB 1.638 30.366 28.738 -0.017 0.000 1.346 42 Q HN 0.213 nan 8.270 nan 0.000 0.457 43 S N 1.991 117.674 115.700 -0.027 0.000 2.580 43 S HA 0.261 4.657 4.470 -0.124 0.000 0.274 43 S C -2.261 172.328 174.600 -0.019 0.000 1.329 43 S CA -0.943 57.235 58.200 -0.038 0.000 1.036 43 S CB 0.216 63.396 63.200 -0.033 0.000 0.919 43 S HN 0.331 nan 8.310 nan 0.000 0.515 44 P HA 0.152 nan 4.420 nan 0.000 0.268 44 P C -0.698 176.682 177.300 0.134 0.000 1.205 44 P CA -0.180 62.945 63.100 0.043 0.000 0.771 44 P CB 0.314 31.981 31.700 -0.054 0.000 0.858 45 K N 3.628 124.131 120.400 0.171 0.000 2.323 45 K HA 0.370 4.616 4.320 -0.124 0.000 0.259 45 K C -0.788 175.891 176.600 0.132 0.000 0.947 45 K CA -1.013 55.354 56.287 0.134 0.000 0.819 45 K CB 0.897 33.412 32.500 0.025 0.000 1.109 45 K HN 0.258 nan 8.250 nan 0.000 0.429 46 L N 5.390 126.625 121.223 0.022 0.000 2.499 46 L HA 0.032 4.298 4.340 -0.124 0.000 0.273 46 L C 0.103 176.858 176.870 -0.191 0.000 1.195 46 L CA 0.581 55.208 54.840 -0.356 0.000 0.882 46 L CB 0.351 42.231 42.059 -0.298 0.000 1.133 46 L HN 0.904 nan 8.230 nan 0.000 0.483 47 L N 5.083 126.190 121.223 -0.193 0.000 2.526 47 L HA 0.323 4.588 4.340 -0.124 0.000 0.210 47 L C -0.137 176.695 176.870 -0.064 0.000 1.048 47 L CA 0.003 54.762 54.840 -0.135 0.000 0.852 47 L CB 0.388 42.373 42.059 -0.124 0.000 1.128 47 L HN 0.467 nan 8.230 nan 0.000 0.482 48 I N -0.702 119.863 120.570 -0.009 0.000 2.802 48 I HA 0.318 4.413 4.170 -0.124 0.000 0.298 48 I C -1.185 174.968 176.117 0.060 0.000 1.176 48 I CA -0.625 60.684 61.300 0.015 0.000 1.025 48 I CB 1.983 40.069 38.000 0.143 0.000 1.243 48 I HN 0.007 nan 8.210 nan 0.000 0.424 49 Y N 0.941 121.205 120.300 -0.061 0.000 2.655 49 Y HA 0.593 5.074 4.550 -0.115 0.000 0.336 49 Y C -0.905 175.015 175.900 0.034 0.000 1.154 49 Y CA -1.521 56.502 58.100 -0.129 0.000 1.055 49 Y CB 0.703 38.942 38.460 -0.368 0.000 1.295 49 Y HN 0.554 nan 8.280 nan 0.000 0.465 50 W N 1.308 122.750 121.300 0.238 0.000 6.170 50 W HA -0.241 4.306 4.660 -0.189 0.000 0.394 50 W C 1.165 177.717 176.519 0.056 0.000 1.480 50 W CA 2.390 59.816 57.345 0.134 0.000 1.027 50 W CB -2.088 27.453 29.460 0.134 0.000 2.638 50 W HN 1.666 nan 8.180 nan 0.000 1.547 51 A N -2.207 120.751 122.820 0.231 0.000 3.292 51 A HA -0.416 3.829 4.320 -0.124 0.000 0.241 51 A C 1.708 179.449 177.584 0.261 0.000 0.569 51 A CA 4.101 56.288 52.037 0.249 0.000 1.149 51 A CB -1.940 17.296 19.000 0.393 0.000 1.321 51 A HN 1.566 nan 8.150 nan 0.000 0.679 52 S N -3.003 112.795 115.700 0.164 0.000 2.820 52 S HA 0.376 4.772 4.470 -0.124 0.000 0.265 52 S C 0.248 174.841 174.600 -0.012 0.000 1.043 52 S CA 1.002 59.258 58.200 0.093 0.000 1.245 52 S CB 0.032 63.295 63.200 0.106 0.000 1.187 52 S HN 0.953 nan 8.310 nan 0.000 0.673 53 T N 3.303 117.781 114.554 -0.127 0.000 2.749 53 T HA 0.380 4.655 4.350 -0.124 0.000 0.295 53 T C -0.127 174.287 174.700 -0.476 0.000 0.936 53 T CA -0.267 61.630 62.100 -0.337 0.000 1.060 53 T CB 0.849 69.372 68.868 -0.574 0.000 0.904 53 T HN 0.295 nan 8.240 nan 0.000 0.500 54 R N 2.352 122.711 120.500 -0.235 0.000 2.489 54 R HA 0.093 4.359 4.340 -0.124 0.000 0.287 54 R C 0.433 176.671 176.300 -0.103 0.000 1.053 54 R CA -0.387 55.634 56.100 -0.132 0.000 1.036 54 R CB 0.393 30.670 30.300 -0.038 0.000 0.966 54 R HN 0.577 nan 8.270 nan 0.000 0.432 55 E N 2.112 122.313 120.200 0.001 0.000 2.415 55 E HA -0.003 4.272 4.350 -0.124 0.000 0.263 55 E C -0.852 175.779 176.600 0.052 0.000 0.995 55 E CA 0.303 56.778 56.400 0.126 0.000 0.915 55 E CB 0.726 30.468 29.700 0.069 0.000 0.951 55 E HN 0.439 nan 8.360 nan 0.000 0.449 56 S N 2.920 118.660 115.700 0.067 0.000 2.572 56 S HA 0.434 4.830 4.470 -0.124 0.000 0.279 56 S C 1.151 175.763 174.600 0.020 0.000 1.341 56 S CA 0.212 58.435 58.200 0.039 0.000 1.043 56 S CB 0.917 64.143 63.200 0.043 0.000 0.887 56 S HN 0.911 nan 8.310 nan 0.000 0.516 57 G N 1.098 109.909 108.800 0.018 0.000 2.336 57 G HA2 -0.262 3.623 3.960 -0.124 0.000 0.233 57 G HA3 -0.262 3.623 3.960 -0.124 0.000 0.233 57 G C 0.144 175.051 174.900 0.012 0.000 1.053 57 G CA -0.043 45.064 45.100 0.012 0.000 0.625 57 G HN 0.754 nan 8.290 nan 0.000 0.511 58 V N 3.977 123.892 119.914 0.001 0.000 2.521 58 V HA 0.401 4.446 4.120 -0.124 0.000 0.286 58 V C -1.177 174.961 176.094 0.074 0.000 1.034 58 V CA -0.765 61.529 62.300 -0.009 0.000 1.045 58 V CB 1.060 32.836 31.823 -0.079 0.000 0.974 58 V HN 0.266 nan 8.190 nan 0.000 0.480 59 P HA 0.112 nan 4.420 nan 0.000 0.269 59 P C 0.151 177.572 177.300 0.202 0.000 1.215 59 P CA -0.286 62.931 63.100 0.194 0.000 0.780 59 P CB 0.441 32.297 31.700 0.260 0.000 0.898 60 D N 1.317 121.775 120.400 0.096 0.000 2.363 60 D HA -0.127 4.438 4.640 -0.124 0.000 0.226 60 D C 1.251 177.556 176.300 0.009 0.000 1.020 60 D CA 0.576 54.608 54.000 0.053 0.000 0.892 60 D CB -0.520 40.294 40.800 0.023 0.000 0.900 60 D HN 0.439 nan 8.370 nan 0.000 0.531 61 R N -0.420 120.062 120.500 -0.031 0.000 2.276 61 R HA 0.090 4.355 4.340 -0.124 0.000 0.203 61 R C -0.237 175.850 176.300 -0.355 0.000 1.017 61 R CA 0.065 56.044 56.100 -0.202 0.000 1.010 61 R CB -0.497 29.634 30.300 -0.281 0.000 0.900 61 R HN 0.024 nan 8.270 nan 0.000 0.469 62 F N 1.508 121.418 119.950 -0.067 0.000 2.405 62 F HA 0.347 4.800 4.527 -0.122 0.000 0.355 62 F C -0.148 175.587 175.800 -0.108 0.000 1.121 62 F CA -0.454 57.484 58.000 -0.102 0.000 1.112 62 F CB 2.042 40.998 39.000 -0.074 0.000 1.126 62 F HN -0.188 nan 8.300 nan 0.000 0.481 63 T N 2.447 116.999 114.554 -0.004 0.000 2.890 63 T HA 0.521 4.797 4.350 -0.124 0.000 0.295 63 T C 0.102 174.752 174.700 -0.083 0.000 0.993 63 T CA -0.880 61.198 62.100 -0.036 0.000 0.979 63 T CB 1.322 70.157 68.868 -0.054 0.000 0.967 63 T HN 0.797 nan 8.240 nan 0.000 0.441 64 G N 2.007 110.784 108.800 -0.039 0.000 2.348 64 G HA2 0.623 4.509 3.960 -0.124 0.000 0.312 64 G HA3 0.623 4.509 3.960 -0.124 0.000 0.312 64 G C -0.274 174.687 174.900 0.101 0.000 1.126 64 G CA -0.506 44.596 45.100 0.004 0.000 0.865 64 G HN 0.839 nan 8.290 nan 0.000 0.474 65 S N 0.224 116.026 115.700 0.169 0.000 2.671 65 S HA 0.966 5.361 4.470 -0.124 0.000 0.277 65 S C -0.022 174.733 174.600 0.258 0.000 1.165 65 S CA -0.084 58.218 58.200 0.169 0.000 0.822 65 S CB 1.760 65.003 63.200 0.070 0.000 1.150 65 S HN 2.488 nan 8.310 nan 0.000 0.479 66 G N -0.285 108.589 108.800 0.123 0.000 2.408 66 G HA2 0.432 4.318 3.960 -0.124 0.000 0.682 66 G HA3 0.432 4.318 3.960 -0.124 0.000 0.682 66 G C -0.590 174.198 174.900 -0.187 0.000 1.303 66 G CA -0.018 45.031 45.100 -0.085 0.000 0.966 66 G HN 2.075 nan 8.290 nan 0.000 0.560 67 S N -1.221 114.128 115.700 -0.584 0.000 2.565 67 S HA 0.787 5.183 4.470 -0.124 0.000 0.274 67 S C 1.036 175.348 174.600 -0.480 0.000 1.144 67 S CA 1.247 59.221 58.200 -0.376 0.000 0.849 67 S CB 0.938 64.061 63.200 -0.129 0.000 1.103 67 S HN 3.093 nan 8.310 nan 0.000 0.455 68 G N 2.531 111.213 108.800 -0.198 0.000 3.377 68 G HA2 -0.329 3.557 3.960 -0.124 0.000 0.304 68 G HA3 -0.329 3.557 3.960 -0.124 0.000 0.304 68 G C 0.840 175.691 174.900 -0.081 0.000 1.366 68 G CA 1.385 46.409 45.100 -0.128 0.000 1.020 68 G HN 2.130 nan 8.290 nan 0.000 0.621 69 T N -2.378 112.070 114.554 -0.178 0.000 3.043 69 T HA 0.492 4.768 4.350 -0.124 0.000 0.272 69 T C -0.142 174.517 174.700 -0.069 0.000 0.990 69 T CA 0.941 63.023 62.100 -0.030 0.000 0.897 69 T CB 0.772 69.624 68.868 -0.027 0.000 1.111 69 T HN 0.518 nan 8.240 nan 0.000 0.529 70 D N 0.678 120.815 120.400 -0.439 0.000 2.736 70 D HA 0.492 5.057 4.640 -0.124 0.000 0.243 70 D C -1.515 174.457 176.300 -0.547 0.000 1.304 70 D CA -0.251 53.577 54.000 -0.286 0.000 0.934 70 D CB 1.824 42.514 40.800 -0.183 0.000 1.382 70 D HN 0.190 nan 8.370 nan 0.000 0.571 71 F N 0.080 120.117 119.950 0.146 0.000 2.603 71 F HA 0.518 4.975 4.527 -0.117 0.000 0.317 71 F C 0.339 176.363 175.800 0.374 0.000 1.066 71 F CA -0.543 57.610 58.000 0.255 0.000 0.941 71 F CB 2.458 41.628 39.000 0.284 0.000 1.291 71 F HN -0.100 nan 8.300 nan 0.000 0.472 72 T N 2.609 117.478 114.554 0.526 0.000 2.921 72 T HA 0.525 4.801 4.350 -0.124 0.000 0.297 72 T C -1.746 172.906 174.700 -0.079 0.000 1.013 72 T CA -0.432 61.811 62.100 0.238 0.000 0.990 72 T CB 1.785 70.703 68.868 0.085 0.000 1.023 72 T HN 0.422 nan 8.240 nan 0.000 0.447 73 L N 3.298 124.180 121.223 -0.568 0.000 2.305 73 L HA 0.670 4.936 4.340 -0.124 0.000 0.284 73 L C -0.428 176.163 176.870 -0.466 0.000 1.013 73 L CA 0.127 54.457 54.840 -0.851 0.000 0.819 73 L CB 1.406 42.468 42.059 -1.661 0.000 1.227 73 L HN 0.656 nan 8.230 nan 0.000 0.417 74 T N 6.430 120.792 114.554 -0.320 0.000 2.779 74 T HA 0.606 4.882 4.350 -0.124 0.000 0.280 74 T C -0.202 174.330 174.700 -0.280 0.000 0.987 74 T CA -0.152 61.800 62.100 -0.247 0.000 0.966 74 T CB 0.759 69.528 68.868 -0.166 0.000 0.933 74 T HN 0.387 nan 8.240 nan 0.000 0.442 75 I N 3.644 124.017 120.570 -0.328 0.000 2.362 75 I HA 0.397 4.492 4.170 -0.124 0.000 0.289 75 I C 0.836 176.755 176.117 -0.330 0.000 0.994 75 I CA -0.824 60.201 61.300 -0.458 0.000 1.158 75 I CB 1.602 39.283 38.000 -0.531 0.000 1.315 75 I HN 0.621 nan 8.210 nan 0.000 0.451 76 T N 0.847 115.208 114.554 -0.320 0.000 2.945 76 T HA 0.340 4.616 4.350 -0.124 0.000 0.286 76 T C 0.500 175.077 174.700 -0.204 0.000 1.025 76 T CA -0.416 61.557 62.100 -0.212 0.000 1.039 76 T CB 1.549 70.322 68.868 -0.159 0.000 1.068 76 T HN 0.807 nan 8.240 nan 0.000 0.497 77 S N -0.037 115.579 115.700 -0.141 0.000 3.243 77 S HA -0.137 4.258 4.470 -0.124 0.000 0.333 77 S C 0.217 174.736 174.600 -0.134 0.000 0.913 77 S CA -0.012 58.119 58.200 -0.115 0.000 1.310 77 S CB -2.640 60.506 63.200 -0.090 0.000 0.894 77 S HN 1.039 nan 8.310 nan 0.000 0.498 78 V N 2.841 122.671 119.914 -0.140 0.000 2.644 78 V HA 0.029 4.075 4.120 -0.124 0.000 0.305 78 V C 1.123 177.171 176.094 -0.075 0.000 1.053 78 V CA 0.591 62.812 62.300 -0.131 0.000 1.186 78 V CB 0.459 32.219 31.823 -0.105 0.000 0.895 78 V HN 0.819 nan 8.190 nan 0.000 0.490 79 Q N 2.861 122.633 119.800 -0.047 0.000 2.204 79 Q HA 0.548 4.813 4.340 -0.124 0.000 0.254 79 Q C 1.281 177.284 176.000 0.005 0.000 0.981 79 Q CA -0.205 55.590 55.803 -0.015 0.000 0.897 79 Q CB 1.524 30.267 28.738 0.009 0.000 1.273 79 Q HN 0.790 nan 8.270 nan 0.000 0.464 80 A N 1.346 124.163 122.820 -0.005 0.000 1.948 80 A HA -0.269 3.976 4.320 -0.124 0.000 0.220 80 A C 1.734 179.326 177.584 0.014 0.000 1.177 80 A CA 2.226 54.258 52.037 -0.009 0.000 0.636 80 A CB -0.615 18.369 19.000 -0.028 0.000 0.815 80 A HN 0.898 nan 8.150 nan 0.000 0.449 81 E N -0.390 119.829 120.200 0.032 0.000 2.478 81 E HA -0.130 4.145 4.350 -0.124 0.000 0.198 81 E C 0.209 176.868 176.600 0.098 0.000 1.046 81 E CA 0.983 57.413 56.400 0.050 0.000 0.870 81 E CB -0.211 29.518 29.700 0.049 0.000 0.818 81 E HN 0.457 nan 8.360 nan 0.000 0.527 82 D N 0.929 121.412 120.400 0.138 0.000 2.349 82 D HA 0.008 4.574 4.640 -0.124 0.000 0.224 82 D C 0.324 176.769 176.300 0.242 0.000 1.029 82 D CA 0.021 54.173 54.000 0.255 0.000 0.879 82 D CB -0.060 40.902 40.800 0.270 0.000 0.906 82 D HN 0.238 nan 8.370 nan 0.000 0.528 83 L N 1.102 122.402 121.223 0.128 0.000 2.615 83 L HA 0.272 4.537 4.340 -0.124 0.000 0.271 83 L C -0.165 176.734 176.870 0.049 0.000 1.183 83 L CA 0.289 55.185 54.840 0.094 0.000 0.933 83 L CB -0.256 41.823 42.059 0.032 0.000 1.199 83 L HN 0.031 nan 8.230 nan 0.000 0.487 84 A N 3.695 126.536 122.820 0.036 0.000 2.522 84 A HA 0.607 4.852 4.320 -0.124 0.000 0.291 84 A C -1.431 176.067 177.584 -0.143 0.000 1.039 84 A CA -0.525 51.428 52.037 -0.139 0.000 0.643 84 A CB 0.585 19.346 19.000 -0.399 0.000 1.310 84 A HN 0.402 nan 8.150 nan 0.000 0.436 85 V N 1.141 120.943 119.914 -0.187 0.000 2.432 85 V HA 0.420 4.466 4.120 -0.124 0.000 0.275 85 V C -0.983 174.896 176.094 -0.358 0.000 1.043 85 V CA -0.012 62.171 62.300 -0.194 0.000 0.925 85 V CB 0.446 32.166 31.823 -0.172 0.000 0.985 85 V HN 0.649 nan 8.190 nan 0.000 0.466 86 Y N 4.229 124.473 120.300 -0.094 0.000 2.330 86 Y HA 0.593 5.067 4.550 -0.126 0.000 0.336 86 Y C -0.375 175.523 175.900 -0.004 0.000 1.036 86 Y CA -0.404 57.752 58.100 0.094 0.000 1.125 86 Y CB 1.204 39.795 38.460 0.218 0.000 1.194 86 Y HN 0.529 nan 8.280 nan 0.000 0.469 87 Y N 1.960 122.553 120.300 0.489 0.000 2.409 87 Y HA 0.497 4.973 4.550 -0.124 0.000 0.343 87 Y C 0.064 176.145 175.900 0.301 0.000 0.973 87 Y CA -1.326 56.993 58.100 0.364 0.000 1.064 87 Y CB 1.368 40.014 38.460 0.310 0.000 1.207 87 Y HN 0.750 nan 8.280 nan 0.000 0.452 88 c N 2.141 120.774 118.600 0.055 0.000 2.351 88 c HA 0.859 5.354 4.570 -0.124 0.000 0.359 88 c C -0.571 173.433 174.090 -0.144 0.000 1.193 88 c CA -0.993 55.069 56.329 -0.446 0.000 2.270 88 c CB 1.039 42.850 42.510 -1.165 0.000 2.369 88 c HN 0.949 nan 8.230 nan 0.000 0.553 89 K N 2.003 122.246 120.400 -0.262 0.000 2.565 89 K HA 0.394 4.639 4.320 -0.124 0.000 0.251 89 K C -1.177 175.247 176.600 -0.294 0.000 0.956 89 K CA -0.057 56.008 56.287 -0.371 0.000 0.809 89 K CB 1.721 33.846 32.500 -0.624 0.000 1.267 89 K HN 0.970 nan 8.250 nan 0.000 0.438 90 Q N 1.367 121.018 119.800 -0.250 0.000 2.235 90 Q HA 0.342 4.607 4.340 -0.124 0.000 0.250 90 Q C -0.309 175.638 176.000 -0.088 0.000 0.909 90 Q CA -0.252 55.480 55.803 -0.117 0.000 0.910 90 Q CB 1.763 30.479 28.738 -0.037 0.000 1.223 90 Q HN 0.470 nan 8.270 nan 0.000 0.432 91 S N 1.211 116.920 115.700 0.014 0.000 2.843 91 S HA 0.105 4.500 4.470 -0.124 0.000 0.249 91 S C 0.179 174.772 174.600 -0.012 0.000 1.047 91 S CA -0.513 57.655 58.200 -0.053 0.000 1.042 91 S CB -0.428 62.698 63.200 -0.124 0.000 0.936 91 S HN 0.696 nan 8.310 nan 0.000 0.531 92 Y N 2.648 122.993 120.300 0.074 0.000 2.286 92 Y HA 0.325 4.812 4.550 -0.104 0.000 0.293 92 Y C 0.552 176.494 175.900 0.070 0.000 1.124 92 Y CA 0.843 59.057 58.100 0.190 0.000 1.178 92 Y CB 0.100 38.691 38.460 0.218 0.000 1.010 92 Y HN 0.527 nan 8.280 nan 0.000 0.536 93 N N 1.021 119.737 118.700 0.027 0.000 2.581 93 N HA 0.296 4.961 4.740 -0.124 0.000 0.279 93 N C -0.937 174.552 175.510 -0.035 0.000 1.124 93 N CA -0.084 52.928 53.050 -0.063 0.000 0.833 93 N CB 0.555 39.064 38.487 0.037 0.000 1.338 93 N HN 0.320 nan 8.380 nan 0.000 0.533 94 L N 0.263 121.439 121.223 -0.078 0.000 6.963 94 L HA -0.365 3.900 4.340 -0.124 0.000 0.053 94 L C -0.507 176.312 176.870 -0.085 0.000 1.740 94 L CA 0.977 55.773 54.840 -0.073 0.000 1.613 94 L CB -0.858 41.173 42.059 -0.047 0.000 2.780 94 L HN 0.587 nan 8.230 nan 0.000 1.092 95 R N -1.088 119.359 120.500 -0.088 0.000 2.651 95 R HA 0.725 4.990 4.340 -0.124 0.000 0.278 95 R C -1.529 174.682 176.300 -0.148 0.000 1.010 95 R CA -0.293 55.717 56.100 -0.151 0.000 0.896 95 R CB 2.259 32.438 30.300 -0.201 0.000 1.211 95 R HN 0.521 nan 8.270 nan 0.000 0.456 96 T N 1.567 115.986 114.554 -0.225 0.000 3.032 96 T HA 0.486 4.761 4.350 -0.124 0.000 0.312 96 T C -1.110 173.433 174.700 -0.261 0.000 1.078 96 T CA -0.674 61.338 62.100 -0.146 0.000 1.028 96 T CB 0.775 69.617 68.868 -0.044 0.000 1.091 96 T HN 0.190 nan 8.240 nan 0.000 0.457 97 F N 1.379 121.295 119.950 -0.057 0.000 2.379 97 F HA 0.638 5.097 4.527 -0.113 0.000 0.332 97 F C 1.377 177.189 175.800 0.019 0.000 1.096 97 F CA -0.234 57.739 58.000 -0.045 0.000 1.105 97 F CB 1.022 39.946 39.000 -0.126 0.000 1.189 97 F HN 0.766 nan 8.300 nan 0.000 0.515 98 G N 0.450 109.398 108.800 0.247 0.000 2.621 98 G HA2 0.371 4.257 3.960 -0.124 0.000 0.271 98 G HA3 0.371 4.257 3.960 -0.124 0.000 0.271 98 G C 1.000 176.082 174.900 0.302 0.000 1.236 98 G CA -0.275 44.945 45.100 0.200 0.000 0.958 98 G HN 0.893 nan 8.290 nan 0.000 0.512 99 G N -1.511 107.414 108.800 0.208 0.000 2.534 99 G HA2 0.454 4.339 3.960 -0.124 0.000 0.217 99 G HA3 0.454 4.339 3.960 -0.124 0.000 0.217 99 G C 0.963 175.978 174.900 0.191 0.000 1.128 99 G CA 1.004 46.224 45.100 0.201 0.000 0.784 99 G HN 2.003 nan 8.290 nan 0.000 0.542 100 G N -1.905 106.936 108.800 0.068 0.000 2.697 100 G HA2 0.148 4.033 3.960 -0.124 0.000 0.686 100 G HA3 0.148 4.033 3.960 -0.124 0.000 0.686 100 G C -0.608 174.233 174.900 -0.097 0.000 1.179 100 G CA -0.379 44.528 45.100 -0.323 0.000 0.765 100 G HN 0.511 nan 8.290 nan 0.000 0.649 101 T N 2.178 116.703 114.554 -0.048 0.000 2.772 101 T HA 0.493 4.768 4.350 -0.124 0.000 0.288 101 T C 0.415 175.172 174.700 0.095 0.000 0.994 101 T CA -0.475 61.670 62.100 0.075 0.000 0.951 101 T CB 1.337 70.307 68.868 0.169 0.000 0.933 101 T HN 0.693 nan 8.240 nan 0.000 0.447 102 K N 3.710 124.150 120.400 0.067 0.000 2.276 102 K HA 0.398 4.644 4.320 -0.124 0.000 0.285 102 K C -0.786 175.890 176.600 0.128 0.000 1.062 102 K CA -0.718 55.620 56.287 0.085 0.000 0.918 102 K CB 0.383 32.916 32.500 0.055 0.000 1.055 102 K HN 0.323 nan 8.250 nan 0.000 0.477 103 L N 4.673 126.004 121.223 0.181 0.000 2.276 103 L HA 0.293 4.559 4.340 -0.124 0.000 0.286 103 L C -0.374 176.579 176.870 0.139 0.000 1.024 103 L CA 0.008 54.952 54.840 0.173 0.000 0.826 103 L CB 1.182 43.402 42.059 0.268 0.000 1.211 103 L HN 0.712 nan 8.230 nan 0.000 0.422 104 E N 4.446 124.719 120.200 0.122 0.000 2.319 104 E HA 0.291 4.566 4.350 -0.124 0.000 0.268 104 E C -0.985 175.680 176.600 0.109 0.000 1.050 104 E CA -0.744 55.737 56.400 0.135 0.000 0.878 104 E CB 0.988 30.798 29.700 0.182 0.000 1.066 104 E HN 0.506 nan 8.360 nan 0.000 0.406 105 I N 3.671 124.298 120.570 0.094 0.000 2.354 105 I HA 0.209 4.304 4.170 -0.124 0.000 0.292 105 I C 0.357 176.503 176.117 0.048 0.000 0.989 105 I CA -0.480 60.846 61.300 0.043 0.000 1.188 105 I CB 1.013 39.010 38.000 -0.005 0.000 1.342 105 I HN 0.508 nan 8.210 nan 0.000 0.457 106 K N 7.650 128.063 120.400 0.022 0.000 2.218 106 K HA 0.538 4.783 4.320 -0.124 0.000 0.276 106 K C -0.208 176.251 176.600 -0.234 0.000 1.022 106 K CA -0.310 55.961 56.287 -0.026 0.000 0.946 106 K CB 1.235 33.766 32.500 0.051 0.000 1.000 106 K HN 0.850 nan 8.250 nan 0.000 0.468 107 R N 1.182 121.347 120.500 -0.558 0.000 2.781 107 R HA 0.583 4.849 4.340 -0.124 0.000 0.268 107 R C -1.561 174.476 176.300 -0.437 0.000 1.047 107 R CA -1.050 54.761 56.100 -0.482 0.000 0.925 107 R CB 0.574 30.575 30.300 -0.498 0.000 1.246 107 R HN 0.486 nan 8.270 nan 0.000 0.456 108 A N 1.029 123.724 122.820 -0.208 0.000 2.388 108 A HA 0.277 4.522 4.320 -0.124 0.000 0.257 108 A C -0.708 176.921 177.584 0.075 0.000 1.095 108 A CA -0.344 51.669 52.037 -0.040 0.000 0.791 108 A CB -0.069 18.928 19.000 -0.005 0.000 1.029 108 A HN 0.652 nan 8.150 nan 0.000 0.489 109 D N 0.775 121.305 120.400 0.216 0.000 2.525 109 D HA 0.377 4.942 4.640 -0.124 0.000 0.235 109 D C 0.234 176.701 176.300 0.278 0.000 1.137 109 D CA 1.641 55.846 54.000 0.341 0.000 0.868 109 D CB 0.606 41.557 40.800 0.252 0.000 1.180 109 D HN 0.749 nan 8.370 nan 0.000 0.465 110 A N 1.269 124.309 122.820 0.366 0.000 2.414 110 A HA 0.741 4.987 4.320 -0.124 0.000 0.306 110 A C -0.534 177.208 177.584 0.264 0.000 1.054 110 A CA -0.702 51.493 52.037 0.263 0.000 0.724 110 A CB 1.616 20.747 19.000 0.217 0.000 1.267 110 A HN 0.552 nan 8.150 nan 0.000 0.418 111 A N 3.087 126.009 122.820 0.171 0.000 2.354 111 A HA 0.748 4.994 4.320 -0.124 0.000 0.269 111 A C -2.355 175.266 177.584 0.061 0.000 1.109 111 A CA -1.462 50.630 52.037 0.091 0.000 0.800 111 A CB -0.198 18.856 19.000 0.089 0.000 1.045 111 A HN 0.599 nan 8.150 nan 0.000 0.489 112 P HA 0.213 nan 4.420 nan 0.000 0.278 112 P C -0.463 176.872 177.300 0.059 0.000 1.238 112 P CA -0.009 63.139 63.100 0.079 0.000 0.794 112 P CB 0.677 32.328 31.700 -0.081 0.000 0.955 113 T N 1.956 116.569 114.554 0.098 0.000 2.729 113 T HA 0.268 4.543 4.350 -0.124 0.000 0.296 113 T C 0.256 175.006 174.700 0.084 0.000 0.928 113 T CA -0.213 61.932 62.100 0.075 0.000 1.045 113 T CB 0.102 69.018 68.868 0.079 0.000 0.902 113 T HN 0.091 nan 8.240 nan 0.000 0.500 114 V N 3.604 123.542 119.914 0.039 0.000 2.472 114 V HA 0.626 4.671 4.120 -0.124 0.000 0.290 114 V C 0.143 176.245 176.094 0.014 0.000 1.037 114 V CA -0.566 61.746 62.300 0.020 0.000 0.908 114 V CB 1.801 33.594 31.823 -0.050 0.000 0.985 114 V HN 0.923 nan 8.190 nan 0.000 0.454 115 S N 4.359 120.077 115.700 0.029 0.000 2.572 115 S HA 0.651 5.046 4.470 -0.124 0.000 0.274 115 S C -0.799 173.649 174.600 -0.253 0.000 1.150 115 S CA -0.378 57.766 58.200 -0.093 0.000 0.944 115 S CB 1.861 65.106 63.200 0.076 0.000 1.071 115 S HN 0.669 nan 8.310 nan 0.000 0.479 116 I N 2.652 122.929 120.570 -0.488 0.000 2.603 116 I HA 0.695 4.791 4.170 -0.124 0.000 0.300 116 I C -1.882 173.767 176.117 -0.781 0.000 1.017 116 I CA -1.100 59.986 61.300 -0.355 0.000 1.098 116 I CB 1.108 39.100 38.000 -0.012 0.000 1.279 116 I HN 0.603 nan 8.210 nan 0.000 0.437 117 F N 6.375 126.289 119.950 -0.060 0.000 2.562 117 F HA 0.485 4.937 4.527 -0.124 0.000 0.319 117 F C -2.358 173.251 175.800 -0.318 0.000 1.154 117 F CA -2.013 55.868 58.000 -0.197 0.000 0.931 117 F CB 1.388 40.276 39.000 -0.185 0.000 1.198 117 F HN 0.233 nan 8.300 nan 0.000 0.444 118 P HA 0.210 nan 4.420 nan 0.000 0.272 118 P C -2.551 174.550 177.300 -0.332 0.000 1.230 118 P CA -1.213 61.468 63.100 -0.698 0.000 0.788 118 P CB 0.044 31.189 31.700 -0.925 0.000 0.949 119 P HA -0.010 nan 4.420 nan 0.000 0.265 119 P C -0.026 177.140 177.300 -0.225 0.000 1.187 119 P CA 0.330 63.213 63.100 -0.362 0.000 0.766 119 P CB 0.076 31.398 31.700 -0.631 0.000 0.820 120 S N 0.641 116.245 115.700 -0.161 0.000 2.603 120 S HA 0.140 4.535 4.470 -0.124 0.000 0.268 120 S C 1.456 176.004 174.600 -0.086 0.000 1.317 120 S CA 0.142 58.280 58.200 -0.103 0.000 1.012 120 S CB 0.640 63.789 63.200 -0.084 0.000 0.926 120 S HN 0.485 nan 8.310 nan 0.000 0.539 121 S N 0.911 116.580 115.700 -0.051 0.000 2.383 121 S HA -0.178 4.217 4.470 -0.124 0.000 0.227 121 S C 1.674 176.255 174.600 -0.032 0.000 1.026 121 S CA 0.889 59.071 58.200 -0.030 0.000 0.981 121 S CB -0.809 62.383 63.200 -0.013 0.000 0.818 121 S HN 0.890 nan 8.310 nan 0.000 0.472 122 E N 1.582 121.759 120.200 -0.037 0.000 2.204 122 E HA -0.261 4.014 4.350 -0.124 0.000 0.195 122 E C 2.108 178.682 176.600 -0.043 0.000 0.990 122 E CA 1.317 57.696 56.400 -0.035 0.000 0.821 122 E CB -0.513 29.167 29.700 -0.034 0.000 0.750 122 E HN 0.807 nan 8.360 nan 0.000 0.477 123 Q N 0.731 120.494 119.800 -0.062 0.000 2.123 123 Q HA 0.011 4.276 4.340 -0.124 0.000 0.196 123 Q C 2.546 178.505 176.000 -0.069 0.000 0.958 123 Q CA 0.325 56.085 55.803 -0.072 0.000 0.841 123 Q CB 0.068 28.745 28.738 -0.101 0.000 0.915 123 Q HN 0.289 nan 8.270 nan 0.000 0.455 124 L N 0.251 121.430 121.223 -0.074 0.000 2.042 124 L HA -0.194 4.071 4.340 -0.124 0.000 0.210 124 L C 2.574 179.434 176.870 -0.017 0.000 1.076 124 L CA 1.596 56.408 54.840 -0.047 0.000 0.749 124 L CB -0.618 41.426 42.059 -0.025 0.000 0.893 124 L HN 0.295 nan 8.230 nan 0.000 0.432 125 T N -1.198 113.346 114.554 -0.017 0.000 2.977 125 T HA -0.128 4.147 4.350 -0.124 0.000 0.271 125 T C 1.922 176.616 174.700 -0.010 0.000 1.105 125 T CA 1.404 63.499 62.100 -0.008 0.000 1.116 125 T CB -0.094 68.768 68.868 -0.009 0.000 0.878 125 T HN 0.569 nan 8.240 nan 0.000 0.509 126 S N -0.842 114.847 115.700 -0.018 0.000 2.503 126 S HA 0.375 4.770 4.470 -0.124 0.000 0.217 126 S C 1.724 176.315 174.600 -0.014 0.000 0.999 126 S CA 0.839 59.028 58.200 -0.018 0.000 0.914 126 S CB 0.141 63.326 63.200 -0.025 0.000 0.782 126 S HN 0.757 nan 8.310 nan 0.000 0.520 127 G N -0.271 108.521 108.800 -0.013 0.000 2.163 127 G HA2 0.063 3.948 3.960 -0.124 0.000 0.213 127 G HA3 0.063 3.948 3.960 -0.124 0.000 0.213 127 G C 0.251 175.144 174.900 -0.010 0.000 0.991 127 G CA -0.281 44.816 45.100 -0.004 0.000 0.653 127 G HN 1.128 nan 8.290 nan 0.000 0.518 128 G N -1.016 107.764 108.800 -0.033 0.000 2.600 128 G HA2 0.945 4.830 3.960 -0.124 0.000 0.303 128 G HA3 0.945 4.830 3.960 -0.124 0.000 0.303 128 G C -0.576 174.260 174.900 -0.107 0.000 1.253 128 G CA -0.134 44.934 45.100 -0.054 0.000 0.974 128 G HN 1.688 nan 8.290 nan 0.000 0.483 129 A N 0.227 122.956 122.820 -0.150 0.000 2.476 129 A HA 0.687 4.933 4.320 -0.124 0.000 0.280 129 A C -0.445 176.962 177.584 -0.295 0.000 1.081 129 A CA -0.447 51.410 52.037 -0.300 0.000 0.753 129 A CB 1.216 19.928 19.000 -0.480 0.000 1.248 129 A HN 0.776 nan 8.150 nan 0.000 0.424 130 S N 1.310 116.842 115.700 -0.279 0.000 2.429 130 S HA 0.524 4.920 4.470 -0.124 0.000 0.302 130 S C 0.031 174.474 174.600 -0.263 0.000 1.115 130 S CA -0.498 57.555 58.200 -0.245 0.000 1.095 130 S CB 1.231 64.327 63.200 -0.173 0.000 0.987 130 S HN 0.681 nan 8.310 nan 0.000 0.474 131 V N 4.004 123.748 119.914 -0.283 0.000 2.432 131 V HA 0.449 4.494 4.120 -0.124 0.000 0.275 131 V C 0.019 176.065 176.094 -0.080 0.000 1.043 131 V CA -0.636 61.568 62.300 -0.159 0.000 0.925 131 V CB 1.066 32.800 31.823 -0.148 0.000 0.985 131 V HN 0.616 nan 8.190 nan 0.000 0.466 132 V N 3.916 123.879 119.914 0.081 0.000 2.628 132 V HA 0.489 4.534 4.120 -0.124 0.000 0.306 132 V C -0.282 175.908 176.094 0.160 0.000 1.045 132 V CA -0.454 61.875 62.300 0.048 0.000 0.905 132 V CB 1.928 33.618 31.823 -0.221 0.000 0.997 132 V HN 1.042 nan 8.190 nan 0.000 0.436 133 c N 6.040 124.713 118.600 0.121 0.000 2.397 133 c HA 0.734 5.229 4.570 -0.124 0.000 0.325 133 c C -0.998 173.076 174.090 -0.027 0.000 1.201 133 c CA -0.653 55.685 56.329 0.017 0.000 1.377 133 c CB -0.004 42.454 42.510 -0.087 0.000 2.038 133 c HN 0.659 nan 8.230 nan 0.000 0.457 134 F N 6.017 126.081 119.950 0.190 0.000 2.420 134 F HA 0.697 5.150 4.527 -0.124 0.000 0.342 134 F C -0.104 175.747 175.800 0.085 0.000 1.113 134 F CA -1.018 57.070 58.000 0.147 0.000 1.059 134 F CB 1.422 40.553 39.000 0.218 0.000 1.128 134 F HN 0.284 nan 8.300 nan 0.000 0.475 135 L N 4.690 126.085 121.223 0.287 0.000 2.353 135 L HA 0.425 4.690 4.340 -0.124 0.000 0.270 135 L C -0.570 176.525 176.870 0.376 0.000 1.003 135 L CA -0.388 54.582 54.840 0.216 0.000 0.862 135 L CB 0.782 42.873 42.059 0.054 0.000 1.221 135 L HN 0.397 nan 8.230 nan 0.000 0.430 136 N N 2.151 121.023 118.700 0.288 0.000 2.362 136 N HA 0.387 5.052 4.740 -0.124 0.000 0.298 136 N C -0.357 175.264 175.510 0.186 0.000 1.048 136 N CA -0.685 52.480 53.050 0.193 0.000 0.858 136 N CB 1.438 39.987 38.487 0.104 0.000 1.218 136 N HN 0.389 nan 8.380 nan 0.000 0.488 137 N N 0.204 118.934 118.700 0.051 0.000 2.708 137 N HA -0.206 4.460 4.740 -0.124 0.000 0.255 137 N C -1.432 174.143 175.510 0.109 0.000 1.046 137 N CA 0.695 53.755 53.050 0.018 0.000 0.715 137 N CB -1.600 36.905 38.487 0.031 0.000 0.895 137 N HN 0.493 nan 8.380 nan 0.000 0.545 138 F N -2.001 118.003 119.950 0.089 0.000 2.561 138 F HA 0.811 5.263 4.527 -0.124 0.000 0.321 138 F C -0.410 175.563 175.800 0.287 0.000 1.065 138 F CA -1.371 56.663 58.000 0.057 0.000 0.934 138 F CB 1.422 40.276 39.000 -0.243 0.000 1.215 138 F HN 0.016 nan 8.300 nan 0.000 0.471 139 Y N 3.190 123.747 120.300 0.428 0.000 2.504 139 Y HA 0.583 5.058 4.550 -0.125 0.000 0.344 139 Y C -2.838 173.409 175.900 0.577 0.000 1.023 139 Y CA -2.530 55.855 58.100 0.474 0.000 1.020 139 Y CB 2.701 41.331 38.460 0.283 0.000 1.282 139 Y HN 0.510 nan 8.280 nan 0.000 0.454 140 P HA 0.108 nan 4.420 nan 0.000 0.275 140 P C -0.078 177.223 177.300 0.001 0.000 1.266 140 P CA -0.179 62.551 63.100 -0.617 0.000 0.793 140 P CB 1.282 32.699 31.700 -0.470 0.000 1.074 141 K N -0.261 119.911 120.400 -0.381 0.000 2.211 141 K HA -0.161 4.084 4.320 -0.124 0.000 0.204 141 K C 0.272 176.903 176.600 0.052 0.000 1.047 141 K CA 0.956 56.989 56.287 -0.423 0.000 0.935 141 K CB -0.486 31.310 32.500 -1.173 0.000 0.728 141 K HN 0.458 nan 8.250 nan 0.000 0.452 142 D N 0.652 121.037 120.400 -0.026 0.000 2.401 142 D HA 0.137 4.702 4.640 -0.124 0.000 0.254 142 D C -0.956 175.439 176.300 0.158 0.000 1.192 142 D CA 0.463 54.474 54.000 0.018 0.000 0.885 142 D CB 0.326 41.081 40.800 -0.074 0.000 1.147 142 D HN 0.131 nan 8.370 nan 0.000 0.478 143 I N 3.235 123.922 120.570 0.196 0.000 2.743 143 I HA 0.236 4.331 4.170 -0.124 0.000 0.292 143 I C -1.559 174.633 176.117 0.124 0.000 1.343 143 I CA -0.744 60.630 61.300 0.123 0.000 1.038 143 I CB 1.675 39.603 38.000 -0.120 0.000 1.311 143 I HN 0.326 nan 8.210 nan 0.000 0.426 144 N N 6.029 124.747 118.700 0.031 0.000 2.399 144 N HA 0.595 5.260 4.740 -0.124 0.000 0.295 144 N C -1.803 173.679 175.510 -0.047 0.000 1.048 144 N CA -0.341 52.723 53.050 0.023 0.000 0.886 144 N CB 2.140 40.631 38.487 0.006 0.000 1.185 144 N HN 0.321 nan 8.380 nan 0.000 0.487 145 V N 3.410 123.297 119.914 -0.046 0.000 2.407 145 V HA 0.359 4.405 4.120 -0.124 0.000 0.291 145 V C -0.143 175.885 176.094 -0.110 0.000 1.018 145 V CA -0.761 61.454 62.300 -0.143 0.000 0.842 145 V CB 1.461 33.169 31.823 -0.192 0.000 0.996 145 V HN 0.572 nan 8.190 nan 0.000 0.426 146 K N 3.428 123.732 120.400 -0.160 0.000 2.159 146 K HA 0.465 4.710 4.320 -0.124 0.000 0.266 146 K C -1.397 175.087 176.600 -0.193 0.000 0.975 146 K CA -0.464 55.770 56.287 -0.089 0.000 0.865 146 K CB 1.804 34.272 32.500 -0.054 0.000 1.087 146 K HN 0.595 nan 8.250 nan 0.000 0.446 147 W N 2.752 124.045 121.300 -0.011 0.000 2.391 147 W HA 0.315 4.900 4.660 -0.125 0.000 0.311 147 W C -0.092 176.407 176.519 -0.034 0.000 1.087 147 W CA -0.519 56.822 57.345 -0.007 0.000 1.209 147 W CB 1.214 30.682 29.460 0.014 0.000 1.273 147 W HN 0.170 nan 8.180 nan 0.000 0.482 148 K N 4.779 125.289 120.400 0.183 0.000 2.413 148 K HA 0.510 4.756 4.320 -0.124 0.000 0.257 148 K C -0.893 175.677 176.600 -0.050 0.000 0.946 148 K CA -0.750 55.561 56.287 0.039 0.000 0.823 148 K CB 1.799 34.283 32.500 -0.027 0.000 1.109 148 K HN 0.359 nan 8.250 nan 0.000 0.427 149 I N 3.149 123.621 120.570 -0.164 0.000 2.330 149 I HA 0.094 4.190 4.170 -0.124 0.000 0.289 149 I C -0.355 175.557 176.117 -0.342 0.000 1.001 149 I CA -0.292 60.759 61.300 -0.415 0.000 1.193 149 I CB 1.217 38.889 38.000 -0.547 0.000 1.345 149 I HN 0.666 nan 8.210 nan 0.000 0.461 150 D N 5.435 125.640 120.400 -0.325 0.000 2.800 150 D HA -0.179 4.386 4.640 -0.124 0.000 0.232 150 D C 1.056 177.280 176.300 -0.126 0.000 1.137 150 D CA 1.649 55.535 54.000 -0.189 0.000 0.718 150 D CB -0.953 39.779 40.800 -0.113 0.000 1.084 150 D HN 1.133 nan 8.370 nan 0.000 0.432 151 G N -1.549 107.177 108.800 -0.124 0.000 2.159 151 G HA2 -0.259 3.627 3.960 -0.124 0.000 0.256 151 G HA3 -0.259 3.627 3.960 -0.124 0.000 0.256 151 G C 0.258 175.116 174.900 -0.071 0.000 0.977 151 G CA 0.490 45.540 45.100 -0.083 0.000 0.652 151 G HN 0.616 nan 8.290 nan 0.000 0.531 152 S N -0.224 115.423 115.700 -0.088 0.000 2.521 152 S HA 0.519 4.914 4.470 -0.124 0.000 0.295 152 S C -0.176 174.390 174.600 -0.056 0.000 1.098 152 S CA -0.637 57.522 58.200 -0.068 0.000 0.999 152 S CB 2.316 65.472 63.200 -0.073 0.000 1.034 152 S HN 0.461 nan 8.310 nan 0.000 0.483 153 E N 1.345 121.530 120.200 -0.025 0.000 2.392 153 E HA 0.213 4.488 4.350 -0.124 0.000 0.264 153 E C -0.180 176.427 176.600 0.011 0.000 1.024 153 E CA -0.049 56.356 56.400 0.009 0.000 0.903 153 E CB 0.513 30.220 29.700 0.012 0.000 0.963 153 E HN 0.407 nan 8.360 nan 0.000 0.432 154 R N 2.306 122.839 120.500 0.056 0.000 2.514 154 R HA 0.081 4.347 4.340 -0.124 0.000 0.296 154 R C 0.184 176.532 176.300 0.080 0.000 1.012 154 R CA -0.164 55.962 56.100 0.043 0.000 0.897 154 R CB 0.815 31.128 30.300 0.022 0.000 1.184 154 R HN 0.644 nan 8.270 nan 0.000 0.440 155 Q N 2.135 121.966 119.800 0.051 0.000 2.423 155 Q HA 0.131 4.397 4.340 -0.124 0.000 0.231 155 Q C -0.384 175.640 176.000 0.040 0.000 0.894 155 Q CA -0.283 55.558 55.803 0.063 0.000 0.938 155 Q CB 0.102 28.872 28.738 0.053 0.000 1.079 155 Q HN 0.577 nan 8.270 nan 0.000 0.552 156 N N 1.386 120.096 118.700 0.017 0.000 2.513 156 N HA 0.263 4.929 4.740 -0.124 0.000 0.268 156 N C 0.670 176.166 175.510 -0.023 0.000 1.180 156 N CA 0.831 53.883 53.050 0.003 0.000 0.948 156 N CB 0.851 39.339 38.487 0.002 0.000 1.083 156 N HN 0.395 nan 8.380 nan 0.000 0.455 157 G N -0.408 108.376 108.800 -0.025 0.000 2.171 157 G HA2 -0.177 3.709 3.960 -0.124 0.000 0.238 157 G HA3 -0.177 3.709 3.960 -0.124 0.000 0.238 157 G C -0.767 174.077 174.900 -0.093 0.000 1.039 157 G CA 0.164 45.230 45.100 -0.056 0.000 0.759 157 G HN 0.622 nan 8.290 nan 0.000 0.501 158 V N 1.018 120.905 119.914 -0.046 0.000 2.459 158 V HA 0.710 4.755 4.120 -0.124 0.000 0.295 158 V C 0.504 176.614 176.094 0.026 0.000 1.029 158 V CA -0.768 61.515 62.300 -0.028 0.000 0.874 158 V CB 1.924 33.786 31.823 0.065 0.000 0.985 158 V HN 0.309 nan 8.190 nan 0.000 0.438 159 L N 5.111 126.350 121.223 0.027 0.000 2.356 159 L HA 0.622 4.887 4.340 -0.124 0.000 0.277 159 L C -0.656 176.252 176.870 0.063 0.000 0.996 159 L CA -0.524 54.346 54.840 0.050 0.000 0.822 159 L CB 1.989 44.066 42.059 0.030 0.000 1.256 159 L HN 0.610 nan 8.230 nan 0.000 0.413 160 N N 1.562 120.303 118.700 0.068 0.000 2.319 160 N HA 0.496 5.162 4.740 -0.124 0.000 0.305 160 N C -1.116 174.408 175.510 0.022 0.000 1.103 160 N CA -0.429 52.604 53.050 -0.028 0.000 0.815 160 N CB 2.452 40.867 38.487 -0.119 0.000 1.288 160 N HN 0.383 nan 8.380 nan 0.000 0.493 161 S N 0.926 116.577 115.700 -0.081 0.000 2.668 161 S HA 0.432 4.828 4.470 -0.124 0.000 0.277 161 S C -1.596 173.037 174.600 0.055 0.000 1.170 161 S CA -0.737 57.526 58.200 0.106 0.000 0.994 161 S CB 0.592 63.861 63.200 0.116 0.000 1.051 161 S HN 0.395 nan 8.310 nan 0.000 0.484 162 W N 3.764 125.142 121.300 0.129 0.000 2.438 162 W HA 0.305 4.890 4.660 -0.124 0.000 0.324 162 W C 0.912 177.502 176.519 0.120 0.000 1.119 162 W CA -0.708 56.722 57.345 0.143 0.000 1.221 162 W CB 1.635 31.173 29.460 0.130 0.000 1.253 162 W HN 0.745 nan 8.180 nan 0.000 0.555 163 T N -0.749 113.986 114.554 0.302 0.000 2.813 163 T HA 0.060 4.335 4.350 -0.124 0.000 0.297 163 T C 0.234 175.078 174.700 0.239 0.000 1.036 163 T CA -0.661 61.554 62.100 0.192 0.000 1.044 163 T CB 1.124 70.043 68.868 0.085 0.000 0.993 163 T HN 0.225 nan 8.240 nan 0.000 0.535 164 D N 0.835 121.320 120.400 0.142 0.000 2.368 164 D HA 0.062 4.627 4.640 -0.124 0.000 0.240 164 D C 0.527 176.822 176.300 -0.008 0.000 1.169 164 D CA -0.073 53.995 54.000 0.112 0.000 0.906 164 D CB 0.519 41.354 40.800 0.057 0.000 1.187 164 D HN 0.693 nan 8.370 nan 0.000 0.435 165 Q N 0.683 120.394 119.800 -0.147 0.000 2.428 165 Q HA -0.065 4.200 4.340 -0.124 0.000 0.276 165 Q C -0.247 175.604 176.000 -0.249 0.000 1.059 165 Q CA 0.183 55.692 55.803 -0.489 0.000 0.923 165 Q CB 0.660 29.097 28.738 -0.502 0.000 1.283 165 Q HN 0.332 nan 8.270 nan 0.000 0.447 166 D N 1.379 121.623 120.400 -0.260 0.000 2.312 166 D HA 0.030 4.596 4.640 -0.124 0.000 0.252 166 D C -0.013 176.222 176.300 -0.108 0.000 1.150 166 D CA 0.038 53.950 54.000 -0.146 0.000 0.870 166 D CB 1.196 41.917 40.800 -0.132 0.000 1.153 166 D HN 0.602 nan 8.370 nan 0.000 0.457 167 S N 2.985 118.644 115.700 -0.068 0.000 2.474 167 S HA -0.128 4.268 4.470 -0.124 0.000 0.235 167 S C 1.451 176.030 174.600 -0.035 0.000 0.997 167 S CA 0.782 58.957 58.200 -0.041 0.000 0.949 167 S CB 0.269 63.455 63.200 -0.023 0.000 0.766 167 S HN 0.410 nan 8.310 nan 0.000 0.517 168 K N 1.632 122.006 120.400 -0.043 0.000 2.306 168 K HA 0.059 4.305 4.320 -0.124 0.000 0.200 168 K C 0.982 177.556 176.600 -0.044 0.000 1.083 168 K CA 1.099 57.365 56.287 -0.035 0.000 0.959 168 K CB 0.073 32.556 32.500 -0.028 0.000 0.994 168 K HN 0.306 nan 8.250 nan 0.000 0.492 169 D N -1.430 118.936 120.400 -0.056 0.000 2.433 169 D HA 0.140 4.706 4.640 -0.124 0.000 0.211 169 D C -0.284 175.966 176.300 -0.082 0.000 1.114 169 D CA 0.278 54.243 54.000 -0.058 0.000 0.837 169 D CB 0.350 41.125 40.800 -0.041 0.000 0.984 169 D HN 0.003 nan 8.370 nan 0.000 0.505 170 S N -0.897 114.738 115.700 -0.108 0.000 3.261 170 S HA -0.192 4.204 4.470 -0.124 0.000 0.287 170 S C 0.649 175.162 174.600 -0.146 0.000 1.281 170 S CA 1.175 59.289 58.200 -0.143 0.000 1.053 170 S CB -2.511 60.602 63.200 -0.144 0.000 1.251 170 S HN 0.865 nan 8.310 nan 0.000 0.659 171 T N -1.008 113.467 114.554 -0.132 0.000 2.847 171 T HA 0.691 4.966 4.350 -0.124 0.000 0.279 171 T C -0.135 174.360 174.700 -0.341 0.000 0.984 171 T CA -0.472 61.575 62.100 -0.089 0.000 0.988 171 T CB 0.806 69.653 68.868 -0.035 0.000 1.040 171 T HN 0.184 nan 8.240 nan 0.000 0.528 172 Y N -0.563 119.552 120.300 -0.308 0.000 2.567 172 Y HA 0.646 5.121 4.550 -0.125 0.000 0.333 172 Y C 0.704 176.161 175.900 -0.739 0.000 1.106 172 Y CA -0.759 57.067 58.100 -0.458 0.000 1.157 172 Y CB 2.406 40.575 38.460 -0.484 0.000 1.277 172 Y HN 0.795 nan 8.280 nan 0.000 0.490 173 S N 1.756 117.319 115.700 -0.228 0.000 2.632 173 S HA 0.695 5.091 4.470 -0.124 0.000 0.289 173 S C -1.339 173.314 174.600 0.088 0.000 1.115 173 S CA -0.922 57.215 58.200 -0.105 0.000 0.889 173 S CB 2.101 65.285 63.200 -0.027 0.000 1.116 173 S HN 0.598 nan 8.310 nan 0.000 0.486 174 M N 1.655 121.366 119.600 0.185 0.000 2.470 174 M HA 0.497 4.902 4.480 -0.124 0.000 0.285 174 M C -1.680 174.656 176.300 0.061 0.000 1.213 174 M CA -0.356 54.919 55.300 -0.042 0.000 0.901 174 M CB 2.278 34.714 32.600 -0.272 0.000 1.718 174 M HN 0.661 nan 8.290 nan 0.000 0.469 175 S N 1.475 117.178 115.700 0.004 0.000 2.519 175 S HA 0.630 5.026 4.470 -0.124 0.000 0.309 175 S C -1.274 173.345 174.600 0.033 0.000 1.100 175 S CA -0.355 57.942 58.200 0.162 0.000 1.059 175 S CB 1.552 64.914 63.200 0.270 0.000 1.008 175 S HN 0.656 nan 8.310 nan 0.000 0.478 176 S N 3.062 118.821 115.700 0.098 0.000 2.519 176 S HA 0.700 5.095 4.470 -0.124 0.000 0.309 176 S C -1.002 173.780 174.600 0.302 0.000 1.100 176 S CA -0.413 57.911 58.200 0.208 0.000 1.059 176 S CB 1.048 64.432 63.200 0.307 0.000 1.008 176 S HN 0.732 nan 8.310 nan 0.000 0.478 177 T N 4.975 119.617 114.554 0.147 0.000 2.809 177 T HA 0.460 4.735 4.350 -0.124 0.000 0.284 177 T C -1.009 173.545 174.700 -0.244 0.000 0.992 177 T CA -0.445 61.638 62.100 -0.029 0.000 0.957 177 T CB 1.128 69.970 68.868 -0.043 0.000 0.942 177 T HN 0.488 nan 8.240 nan 0.000 0.439 178 L N 3.780 124.646 121.223 -0.595 0.000 2.287 178 L HA 0.602 4.867 4.340 -0.124 0.000 0.287 178 L C -0.317 176.318 176.870 -0.391 0.000 1.022 178 L CA 0.132 54.563 54.840 -0.681 0.000 0.814 178 L CB 1.163 42.463 42.059 -1.264 0.000 1.217 178 L HN 0.597 nan 8.230 nan 0.000 0.420 179 T N 6.252 120.659 114.554 -0.245 0.000 2.758 179 T HA 0.641 4.916 4.350 -0.124 0.000 0.285 179 T C -0.534 174.100 174.700 -0.110 0.000 0.981 179 T CA -0.425 61.577 62.100 -0.164 0.000 0.965 179 T CB 0.956 69.756 68.868 -0.114 0.000 0.927 179 T HN 0.241 nan 8.240 nan 0.000 0.448 180 L N 2.564 123.737 121.223 -0.083 0.000 2.279 180 L HA 0.631 4.896 4.340 -0.124 0.000 0.262 180 L C 1.201 178.069 176.870 -0.003 0.000 1.019 180 L CA -0.930 53.905 54.840 -0.007 0.000 0.823 180 L CB 1.150 43.257 42.059 0.080 0.000 1.358 180 L HN 0.782 nan 8.230 nan 0.000 0.432 181 T N -2.467 112.107 114.554 0.033 0.000 2.813 181 T HA 0.146 4.422 4.350 -0.124 0.000 0.297 181 T C 1.088 175.837 174.700 0.081 0.000 1.036 181 T CA -0.152 61.971 62.100 0.038 0.000 1.044 181 T CB 0.854 69.747 68.868 0.041 0.000 0.993 181 T HN 0.693 nan 8.240 nan 0.000 0.535 182 K N 0.386 120.828 120.400 0.071 0.000 2.057 182 K HA -0.164 4.081 4.320 -0.124 0.000 0.207 182 K C 1.416 178.113 176.600 0.161 0.000 1.049 182 K CA 1.737 58.099 56.287 0.124 0.000 0.931 182 K CB -0.340 32.205 32.500 0.074 0.000 0.714 182 K HN 0.611 nan 8.250 nan 0.000 0.440 183 D N 1.015 121.475 120.400 0.099 0.000 2.117 183 D HA -0.139 4.427 4.640 -0.124 0.000 0.197 183 D C 1.752 178.107 176.300 0.091 0.000 0.987 183 D CA 1.192 55.237 54.000 0.075 0.000 0.829 183 D CB -0.085 40.742 40.800 0.045 0.000 0.961 183 D HN 0.416 nan 8.370 nan 0.000 0.460 184 E N -0.436 119.839 120.200 0.127 0.000 2.051 184 E HA -0.208 4.067 4.350 -0.124 0.000 0.192 184 E C 1.990 178.765 176.600 0.293 0.000 0.991 184 E CA 0.730 57.239 56.400 0.183 0.000 0.799 184 E CB -0.210 29.591 29.700 0.168 0.000 0.748 184 E HN 0.339 nan 8.360 nan 0.000 0.449 185 Y N 1.828 122.220 120.300 0.153 0.000 2.224 185 Y HA -0.154 4.321 4.550 -0.124 0.000 0.289 185 Y C 1.488 177.520 175.900 0.221 0.000 1.146 185 Y CA 1.495 59.711 58.100 0.194 0.000 1.182 185 Y CB 0.130 38.610 38.460 0.033 0.000 0.983 185 Y HN -0.049 nan 8.280 nan 0.000 0.524 186 E N -0.240 119.972 120.200 0.021 0.000 2.494 186 E HA -0.017 4.259 4.350 -0.124 0.000 0.193 186 E C 1.676 178.211 176.600 -0.108 0.000 1.074 186 E CA -0.033 56.307 56.400 -0.100 0.000 0.867 186 E CB 0.090 29.796 29.700 0.009 0.000 0.924 186 E HN 0.533 nan 8.360 nan 0.000 0.502 187 R N -0.153 120.264 120.500 -0.137 0.000 2.254 187 R HA 0.102 4.367 4.340 -0.124 0.000 0.195 187 R C 0.572 176.592 176.300 -0.466 0.000 0.957 187 R CA 0.492 56.387 56.100 -0.343 0.000 1.024 187 R CB 0.370 30.350 30.300 -0.533 0.000 0.952 187 R HN 0.130 nan 8.270 nan 0.000 0.484 188 H N -0.840 118.185 119.070 -0.075 0.000 2.731 188 H HA 0.311 4.792 4.556 -0.124 0.000 0.368 188 H C 0.140 175.372 175.328 -0.159 0.000 1.168 188 H CA -0.751 55.206 56.048 -0.151 0.000 1.181 188 H CB 1.859 31.480 29.762 -0.235 0.000 1.743 188 H HN -0.078 nan 8.280 nan 0.000 0.547 189 N N -0.028 118.616 118.700 -0.093 0.000 2.591 189 N HA -0.046 4.620 4.740 -0.124 0.000 0.200 189 N C 0.452 175.871 175.510 -0.152 0.000 1.040 189 N CA 0.276 53.279 53.050 -0.079 0.000 0.911 189 N CB 0.320 38.771 38.487 -0.060 0.000 1.259 189 N HN 0.255 nan 8.380 nan 0.000 0.438 190 S N 0.226 115.759 115.700 -0.279 0.000 2.513 190 S HA 0.373 4.769 4.470 -0.124 0.000 0.276 190 S C -1.337 172.915 174.600 -0.579 0.000 1.254 190 S CA -0.313 57.700 58.200 -0.313 0.000 1.053 190 S CB -0.052 63.023 63.200 -0.207 0.000 0.958 190 S HN 0.111 nan 8.310 nan 0.000 0.491 191 Y N 2.222 122.255 120.300 -0.444 0.000 2.338 191 Y HA 0.371 4.846 4.550 -0.124 0.000 0.333 191 Y C 0.350 176.162 175.900 -0.147 0.000 0.968 191 Y CA -0.653 57.236 58.100 -0.351 0.000 1.123 191 Y CB 2.204 40.266 38.460 -0.663 0.000 1.165 191 Y HN 0.438 nan 8.280 nan 0.000 0.452 192 T N 2.873 117.498 114.554 0.118 0.000 2.841 192 T HA 0.254 4.529 4.350 -0.124 0.000 0.285 192 T C -1.192 173.443 174.700 -0.109 0.000 0.991 192 T CA -0.496 61.611 62.100 0.012 0.000 0.966 192 T CB 0.891 69.727 68.868 -0.053 0.000 0.962 192 T HN 0.714 nan 8.240 nan 0.000 0.438 193 c N 4.070 122.479 118.600 -0.318 0.000 2.273 193 c HA 0.589 5.084 4.570 -0.124 0.000 0.328 193 c C 0.131 173.971 174.090 -0.416 0.000 1.275 193 c CA -0.412 55.483 56.329 -0.722 0.000 1.704 193 c CB -0.696 41.339 42.510 -0.792 0.000 2.326 193 c HN 0.977 nan 8.230 nan 0.000 0.517 194 E N 3.902 123.856 120.200 -0.409 0.000 2.185 194 E HA 0.615 4.890 4.350 -0.124 0.000 0.261 194 E C -0.902 175.562 176.600 -0.226 0.000 0.879 194 E CA -0.253 56.002 56.400 -0.243 0.000 0.756 194 E CB 1.485 31.083 29.700 -0.171 0.000 1.152 194 E HN 0.869 nan 8.360 nan 0.000 0.416 195 A N 3.604 126.314 122.820 -0.185 0.000 2.258 195 A HA 0.467 4.713 4.320 -0.124 0.000 0.316 195 A C -0.421 177.099 177.584 -0.107 0.000 1.279 195 A CA -0.559 51.377 52.037 -0.168 0.000 0.876 195 A CB 1.148 20.026 19.000 -0.203 0.000 1.170 195 A HN 0.516 nan 8.150 nan 0.000 0.520 196 T N 3.331 117.838 114.554 -0.078 0.000 2.743 196 T HA 0.416 4.691 4.350 -0.124 0.000 0.292 196 T C -0.348 174.355 174.700 0.005 0.000 0.972 196 T CA -0.030 62.049 62.100 -0.035 0.000 0.967 196 T CB 0.196 69.044 68.868 -0.033 0.000 0.926 196 T HN 0.712 nan 8.240 nan 0.000 0.459 197 H N 2.135 121.143 119.070 -0.104 0.000 2.731 197 H HA 0.289 4.770 4.556 -0.125 0.000 0.368 197 H C 0.966 176.269 175.328 -0.042 0.000 1.168 197 H CA -0.887 55.102 56.048 -0.098 0.000 1.181 197 H CB 1.783 31.467 29.762 -0.129 0.000 1.743 197 H HN 0.649 nan 8.280 nan 0.000 0.547 198 K N 0.301 120.424 120.400 -0.463 0.000 2.442 198 K HA -0.079 4.166 4.320 -0.124 0.000 0.198 198 K C 1.159 177.693 176.600 -0.110 0.000 1.042 198 K CA 1.700 57.835 56.287 -0.253 0.000 0.958 198 K CB -0.063 32.276 32.500 -0.268 0.000 0.766 198 K HN 0.495 nan 8.250 nan 0.000 0.474 199 T N -2.636 111.904 114.554 -0.022 0.000 3.035 199 T HA 0.022 4.297 4.350 -0.124 0.000 0.268 199 T C 0.742 175.486 174.700 0.073 0.000 1.109 199 T CA 0.142 62.305 62.100 0.105 0.000 1.119 199 T CB 0.100 69.132 68.868 0.273 0.000 0.900 199 T HN 0.128 nan 8.240 nan 0.000 0.503 200 S N -0.164 115.566 115.700 0.050 0.000 2.550 200 S HA 0.474 4.869 4.470 -0.124 0.000 0.270 200 S C 0.800 175.406 174.600 0.009 0.000 1.145 200 S CA -0.237 57.980 58.200 0.029 0.000 0.852 200 S CB 1.818 65.037 63.200 0.033 0.000 1.119 200 S HN 0.419 nan 8.310 nan 0.000 0.465 201 T N -0.469 114.087 114.554 0.003 0.000 3.100 201 T HA 0.181 4.456 4.350 -0.124 0.000 0.253 201 T C 0.646 175.341 174.700 -0.008 0.000 1.118 201 T CA 0.334 62.430 62.100 -0.005 0.000 1.058 201 T CB -0.341 68.523 68.868 -0.005 0.000 0.953 201 T HN 0.560 nan 8.240 nan 0.000 0.515 202 S N 1.617 117.313 115.700 -0.006 0.000 2.475 202 S HA 0.662 5.057 4.470 -0.124 0.000 0.298 202 S C -3.027 171.563 174.600 -0.016 0.000 1.119 202 S CA -1.693 56.500 58.200 -0.012 0.000 1.085 202 S CB 1.149 64.343 63.200 -0.011 0.000 1.028 202 S HN 0.016 nan 8.310 nan 0.000 0.489 203 P HA 0.190 nan 4.420 nan 0.000 0.266 203 P C -0.729 176.546 177.300 -0.043 0.000 1.193 203 P CA -0.141 62.935 63.100 -0.041 0.000 0.770 203 P CB 0.192 31.859 31.700 -0.055 0.000 0.836 204 I N 1.811 122.348 120.570 -0.055 0.000 2.371 204 I HA 0.160 4.256 4.170 -0.124 0.000 0.290 204 I C -0.090 175.977 176.117 -0.084 0.000 1.028 204 I CA -0.171 61.093 61.300 -0.058 0.000 1.345 204 I CB 0.774 38.741 38.000 -0.056 0.000 1.407 204 I HN -0.033 nan 8.210 nan 0.000 0.501 205 V N 7.167 127.038 119.914 -0.071 0.000 2.443 205 V HA 0.439 4.484 4.120 -0.124 0.000 0.293 205 V C -0.204 175.848 176.094 -0.071 0.000 1.021 205 V CA -0.800 61.450 62.300 -0.083 0.000 0.848 205 V CB 1.559 33.343 31.823 -0.065 0.000 0.998 205 V HN 0.529 nan 8.190 nan 0.000 0.424 206 K N 2.498 122.844 120.400 -0.090 0.000 2.270 206 K HA 0.779 5.025 4.320 -0.124 0.000 0.255 206 K C -0.631 175.953 176.600 -0.026 0.000 0.936 206 K CA -0.396 55.856 56.287 -0.058 0.000 0.809 206 K CB 2.239 34.692 32.500 -0.078 0.000 1.131 206 K HN 0.610 nan 8.250 nan 0.000 0.427 207 S N 1.872 117.589 115.700 0.028 0.000 2.569 207 S HA 0.819 5.214 4.470 -0.124 0.000 0.280 207 S C -1.644 173.062 174.600 0.176 0.000 1.111 207 S CA -0.773 57.462 58.200 0.058 0.000 0.887 207 S CB 0.644 63.845 63.200 0.002 0.000 1.095 207 S HN 0.450 nan 8.310 nan 0.000 0.476 208 F N 1.643 121.651 119.950 0.097 0.000 2.613 208 F HA 0.656 5.108 4.527 -0.124 0.000 0.310 208 F C -0.899 174.990 175.800 0.148 0.000 1.085 208 F CA -0.900 57.160 58.000 0.100 0.000 0.945 208 F CB 1.241 40.295 39.000 0.089 0.000 1.298 208 F HN 0.440 nan 8.300 nan 0.000 0.455 209 N N 2.692 121.518 118.700 0.211 0.000 2.408 209 N HA 0.273 4.938 4.740 -0.124 0.000 0.280 209 N C 0.481 176.148 175.510 0.261 0.000 1.002 209 N CA -0.423 52.690 53.050 0.105 0.000 0.907 209 N CB 2.152 40.678 38.487 0.066 0.000 1.161 209 N HN 0.951 nan 8.380 nan 0.000 0.488 210 R N 2.396 123.013 120.500 0.195 0.000 2.148 210 R HA -0.101 4.164 4.340 -0.124 0.000 0.227 210 R C 0.865 177.249 176.300 0.140 0.000 1.103 210 R CA 1.557 57.800 56.100 0.237 0.000 0.983 210 R CB 0.090 30.430 30.300 0.068 0.000 0.874 210 R HN 0.631 nan 8.270 nan 0.000 0.451 211 N N -0.132 118.619 118.700 0.085 0.000 2.521 211 N HA -0.103 4.562 4.740 -0.124 0.000 0.188 211 N C 0.396 175.950 175.510 0.073 0.000 1.146 211 N CA 0.684 53.770 53.050 0.060 0.000 0.893 211 N CB 0.124 38.629 38.487 0.029 0.000 0.975 211 N HN 0.343 nan 8.380 nan 0.000 0.451 212 E N -0.666 119.599 120.200 0.108 0.000 2.474 212 E HA 0.134 4.409 4.350 -0.124 0.000 0.195 212 E C -0.106 176.559 176.600 0.108 0.000 1.039 212 E CA -0.306 56.155 56.400 0.102 0.000 0.881 212 E CB 0.198 29.967 29.700 0.116 0.000 0.970 212 E HN 0.299 nan 8.360 nan 0.000 0.486 213 C N 0.000 119.376 119.300 0.127 0.000 2.653 213 C HA 0.000 4.385 4.460 -0.124 0.000 0.325 213 C CA 0.000 59.082 59.018 0.107 0.000 1.963 213 C CB 0.000 27.833 27.740 0.154 0.000 2.134 213 C HN 0.000 nan 8.230 nan 0.000 0.568