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 1ft4_1_B DATA FIRST_RESID 14 DATA SEQUENCE VcPQGKYIHP QNNSIccTKc HKGTYLYNDc PGPGQDTDcR EcESGSFTAS DATA SEQUENCE ENHLRHcLSc SKcRKEMGQV EISScTVDRD TVcGcRKNQY RHYWSENLFQ DATA SEQUENCE cFNcSLcLNG TVHLScQEKQ NTVcTcHAGF FLRENEcVSC SN 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 14 V HA 0.000 nan 4.120 nan 0.000 0.244 14 V C 0.000 176.110 176.094 0.027 0.000 1.182 14 V CA 0.000 62.318 62.300 0.029 0.000 1.235 14 V CB 0.000 31.847 31.823 0.040 0.000 1.184 15 c N 3.480 122.101 118.600 0.035 0.000 2.638 15 c HA 0.474 5.041 4.570 -0.005 0.000 0.410 15 c C -1.208 172.902 174.090 0.034 0.000 1.404 15 c CA 0.213 56.558 56.329 0.026 0.000 1.651 15 c CB -0.967 41.562 42.510 0.032 0.000 2.495 15 c HN 0.815 nan 8.230 nan 0.000 0.606 16 P HA 0.050 nan 4.420 nan 0.000 0.291 16 P C -0.462 176.861 177.300 0.038 0.000 1.287 16 P CA -0.241 62.874 63.100 0.026 0.000 0.767 16 P CB 0.242 31.951 31.700 0.016 0.000 1.290 17 Q N -0.149 119.671 119.800 0.034 0.000 2.242 17 Q HA 0.325 4.662 4.340 -0.005 0.000 0.284 17 Q C 0.933 176.966 176.000 0.055 0.000 1.130 17 Q CA 1.491 57.320 55.803 0.043 0.000 0.940 17 Q CB -1.318 27.440 28.738 0.033 0.000 1.146 17 Q HN 0.771 nan 8.270 nan 0.000 0.388 18 G N 3.273 112.119 108.800 0.078 0.000 2.159 18 G HA2 -0.230 3.727 3.960 -0.005 0.000 0.227 18 G HA3 -0.230 3.727 3.960 -0.005 0.000 0.227 18 G C -0.132 174.839 174.900 0.118 0.000 0.986 18 G CA 0.112 45.274 45.100 0.103 0.000 0.651 18 G HN 0.532 nan 8.290 nan 0.000 0.523 19 K N -0.474 119.981 120.400 0.092 0.000 2.221 19 K HA 0.698 5.015 4.320 -0.005 0.000 0.243 19 K C -0.099 176.592 176.600 0.152 0.000 0.968 19 K CA -0.996 55.329 56.287 0.063 0.000 0.846 19 K CB 1.444 33.928 32.500 -0.026 0.000 1.141 19 K HN 0.382 nan 8.250 nan 0.000 0.434 20 Y N -1.345 118.982 120.300 0.046 0.000 2.650 20 Y HA 0.543 5.092 4.550 -0.002 0.000 0.331 20 Y C -0.401 175.510 175.900 0.019 0.000 1.082 20 Y CA -1.510 56.625 58.100 0.058 0.000 1.171 20 Y CB 0.620 39.138 38.460 0.097 0.000 1.326 20 Y HN 0.193 nan 8.280 nan 0.000 0.513 21 I N 2.255 123.012 120.570 0.312 0.000 2.371 21 I HA 0.058 4.225 4.170 -0.005 0.000 0.290 21 I C 0.346 176.604 176.117 0.235 0.000 1.028 21 I CA -0.102 61.299 61.300 0.168 0.000 1.345 21 I CB 0.134 38.228 38.000 0.157 0.000 1.407 21 I HN 0.837 nan 8.210 nan 0.000 0.501 22 H N 8.582 127.620 119.070 -0.053 0.000 3.046 22 H HA 0.015 4.568 4.556 -0.003 0.000 0.303 22 H C -1.316 174.034 175.328 0.036 0.000 1.002 22 H CA -1.171 54.864 56.048 -0.022 0.000 1.460 22 H CB 1.141 30.858 29.762 -0.074 0.000 1.493 22 H HN 0.356 nan 8.280 nan 0.000 0.559 23 P HA -0.224 nan 4.420 nan 0.000 0.215 23 P C 1.083 178.277 177.300 -0.176 0.000 1.163 23 P CA 1.399 64.468 63.100 -0.053 0.000 0.894 23 P CB 0.305 31.978 31.700 -0.046 0.000 0.791 24 Q N -0.591 118.928 119.800 -0.468 0.000 2.119 24 Q HA -0.080 4.257 4.340 -0.005 0.000 0.201 24 Q C 0.096 175.971 176.000 -0.207 0.000 0.972 24 Q CA 1.214 56.792 55.803 -0.375 0.000 0.847 24 Q CB -0.493 27.945 28.738 -0.502 0.000 0.903 24 Q HN 0.426 nan 8.270 nan 0.000 0.433 25 N N 0.913 119.508 118.700 -0.176 0.000 2.558 25 N HA 0.093 4.830 4.740 -0.005 0.000 0.285 25 N C -1.304 174.234 175.510 0.046 0.000 1.112 25 N CA -0.359 52.684 53.050 -0.013 0.000 0.857 25 N CB 0.793 39.305 38.487 0.043 0.000 1.376 25 N HN 0.151 nan 8.380 nan 0.000 0.526 26 N N 0.642 119.355 118.700 0.023 0.000 2.780 26 N HA -0.064 4.673 4.740 -0.005 0.000 0.250 26 N C -0.611 174.916 175.510 0.029 0.000 1.409 26 N CA 0.223 53.293 53.050 0.034 0.000 0.965 26 N CB -0.084 38.417 38.487 0.023 0.000 1.314 26 N HN 0.316 nan 8.380 nan 0.000 0.526 27 S N -0.621 115.099 115.700 0.033 0.000 2.874 27 S HA 0.306 4.773 4.470 -0.005 0.000 0.257 27 S C 0.078 174.682 174.600 0.007 0.000 0.975 27 S CA -0.493 57.718 58.200 0.017 0.000 1.326 27 S CB 0.414 63.622 63.200 0.013 0.000 1.215 27 S HN 0.262 nan 8.310 nan 0.000 0.679 28 I N 1.442 122.022 120.570 0.016 0.000 2.545 28 I HA 0.458 4.625 4.170 -0.005 0.000 0.292 28 I C -0.904 175.153 176.117 -0.100 0.000 1.040 28 I CA -0.687 60.591 61.300 -0.036 0.000 1.068 28 I CB 1.958 39.945 38.000 -0.021 0.000 1.251 28 I HN 0.082 nan 8.210 nan 0.000 0.424 29 c N 5.016 123.529 118.600 -0.146 0.000 2.293 29 c HA 0.502 5.069 4.570 -0.005 0.000 0.323 29 c C 0.226 174.130 174.090 -0.310 0.000 1.240 29 c CA -0.717 55.489 56.329 -0.205 0.000 1.497 29 c CB 0.063 42.508 42.510 -0.109 0.000 2.171 29 c HN 0.776 nan 8.230 nan 0.000 0.465 30 c N 2.550 120.803 118.600 -0.577 0.000 2.364 30 c HA 0.552 5.120 4.570 -0.005 0.000 0.356 30 c C 0.987 174.845 174.090 -0.387 0.000 1.201 30 c CA -0.235 55.767 56.329 -0.545 0.000 2.227 30 c CB 0.731 42.800 42.510 -0.734 0.000 2.387 30 c HN 0.909 nan 8.230 nan 0.000 0.546 31 T N 2.901 117.363 114.554 -0.154 0.000 2.934 31 T HA 0.012 4.359 4.350 -0.005 0.000 0.321 31 T C 0.239 175.051 174.700 0.187 0.000 1.080 31 T CA 0.420 62.528 62.100 0.014 0.000 1.132 31 T CB 0.077 68.953 68.868 0.014 0.000 1.039 31 T HN 0.563 nan 8.240 nan 0.000 0.543 32 K N 1.113 121.693 120.400 0.299 0.000 2.154 32 K HA 0.313 4.630 4.320 -0.005 0.000 0.264 32 K C 0.595 177.376 176.600 0.302 0.000 1.008 32 K CA -0.857 55.675 56.287 0.408 0.000 0.937 32 K CB 0.600 33.295 32.500 0.325 0.000 1.002 32 K HN 0.589 nan 8.250 nan 0.000 0.469 33 c N 1.378 120.134 118.600 0.261 0.000 2.912 33 c HA 0.025 4.593 4.570 -0.005 0.000 0.285 33 c C 0.922 175.222 174.090 0.350 0.000 1.422 33 c CA -0.030 56.418 56.329 0.198 0.000 2.039 33 c CB -0.642 41.957 42.510 0.148 0.000 2.177 33 c HN 0.666 nan 8.230 nan 0.000 0.703 34 H N -0.557 118.547 119.070 0.057 0.000 2.754 34 H HA 0.407 4.960 4.556 -0.005 0.000 0.352 34 H C -0.355 175.004 175.328 0.051 0.000 1.213 34 H CA -0.896 55.182 56.048 0.050 0.000 1.244 34 H CB 0.538 30.323 29.762 0.038 0.000 1.843 34 H HN 0.498 nan 8.280 nan 0.000 0.587 35 K N -0.035 120.460 120.400 0.158 0.000 2.401 35 K HA 0.341 4.658 4.320 -0.005 0.000 0.278 35 K C 0.626 177.302 176.600 0.126 0.000 1.018 35 K CA 0.388 56.743 56.287 0.113 0.000 0.981 35 K CB 0.362 32.908 32.500 0.077 0.000 0.933 35 K HN 0.791 nan 8.250 nan 0.000 0.477 36 G N 1.726 110.599 108.800 0.121 0.000 2.254 36 G HA2 -0.271 3.686 3.960 -0.005 0.000 0.225 36 G HA3 -0.271 3.686 3.960 -0.005 0.000 0.225 36 G C 0.050 175.007 174.900 0.095 0.000 1.003 36 G CA 0.223 45.390 45.100 0.111 0.000 0.622 36 G HN 1.083 nan 8.290 nan 0.000 0.507 37 T N -0.704 113.907 114.554 0.095 0.000 2.841 37 T HA 0.696 5.043 4.350 -0.005 0.000 0.283 37 T C -0.052 174.718 174.700 0.118 0.000 1.000 37 T CA -0.276 61.854 62.100 0.050 0.000 0.977 37 T CB 2.112 70.980 68.868 -0.000 0.000 0.979 37 T HN 1.236 nan 8.240 nan 0.000 0.446 38 Y N 2.247 122.534 120.300 -0.022 0.000 2.340 38 Y HA 0.673 5.220 4.550 -0.004 0.000 0.327 38 Y C 0.257 176.168 175.900 0.018 0.000 1.321 38 Y CA -2.211 55.880 58.100 -0.015 0.000 1.433 38 Y CB 0.417 38.846 38.460 -0.052 0.000 1.373 38 Y HN 0.607 nan 8.280 nan 0.000 0.538 39 L N 2.970 124.376 121.223 0.305 0.000 2.385 39 L HA 0.036 4.374 4.340 -0.005 0.000 0.281 39 L C -0.355 176.778 176.870 0.438 0.000 1.106 39 L CA 0.214 55.205 54.840 0.252 0.000 0.856 39 L CB -0.104 42.086 42.059 0.218 0.000 1.186 39 L HN 0.997 nan 8.230 nan 0.000 0.453 40 Y N 5.928 126.280 120.300 0.087 0.000 2.389 40 Y HA 0.249 4.796 4.550 -0.005 0.000 0.292 40 Y C 0.685 176.636 175.900 0.085 0.000 1.117 40 Y CA 0.099 58.269 58.100 0.117 0.000 1.195 40 Y CB 0.632 39.055 38.460 -0.062 0.000 1.076 40 Y HN 0.668 nan 8.280 nan 0.000 0.548 41 N N 0.065 118.886 118.700 0.201 0.000 2.961 41 N HA 0.060 4.797 4.740 -0.005 0.000 0.245 41 N C -2.053 173.523 175.510 0.109 0.000 1.404 41 N CA -0.482 52.639 53.050 0.117 0.000 0.880 41 N CB 1.539 40.040 38.487 0.024 0.000 1.461 41 N HN -0.004 nan 8.380 nan 0.000 0.510 42 D N 0.650 121.136 120.400 0.144 0.000 2.345 42 D HA 0.145 4.782 4.640 -0.005 0.000 0.247 42 D C 0.846 177.111 176.300 -0.059 0.000 1.108 42 D CA -0.091 53.992 54.000 0.137 0.000 0.894 42 D CB 1.227 42.234 40.800 0.345 0.000 1.203 42 D HN 0.547 nan 8.370 nan 0.000 0.430 43 c N 1.778 120.243 118.600 -0.224 0.000 2.657 43 c HA 0.233 4.800 4.570 -0.005 0.000 0.420 43 c C -2.150 171.742 174.090 -0.331 0.000 1.323 43 c CA -1.341 54.846 56.329 -0.238 0.000 1.894 43 c CB 0.070 42.438 42.510 -0.237 0.000 2.681 43 c HN 0.425 nan 8.230 nan 0.000 0.613 44 P HA 0.458 nan 4.420 nan 0.000 0.234 44 P C 0.391 177.629 177.300 -0.102 0.000 1.799 44 P CA 1.332 64.376 63.100 -0.095 0.000 1.118 44 P CB 0.011 31.684 31.700 -0.044 0.000 1.827 45 G N 3.956 112.663 108.800 -0.155 0.000 2.692 45 G HA2 -0.100 3.857 3.960 -0.005 0.000 0.686 45 G HA3 -0.100 3.857 3.960 -0.005 0.000 0.686 45 G C -3.211 171.620 174.900 -0.115 0.000 1.243 45 G CA -1.137 43.906 45.100 -0.095 0.000 0.782 45 G HN 0.202 nan 8.290 nan 0.000 0.625 46 P HA 0.349 nan 4.420 nan 0.000 0.271 46 P C 1.422 178.674 177.300 -0.079 0.000 1.238 46 P CA 1.841 64.888 63.100 -0.089 0.000 0.794 46 P CB 0.374 32.038 31.700 -0.061 0.000 0.959 47 G N -1.434 107.322 108.800 -0.074 0.000 2.284 47 G HA2 -0.218 3.740 3.960 -0.005 0.000 0.261 47 G HA3 -0.218 3.740 3.960 -0.005 0.000 0.261 47 G C 0.116 174.974 174.900 -0.070 0.000 0.997 47 G CA 0.065 45.129 45.100 -0.061 0.000 0.621 47 G HN 0.584 nan 8.290 nan 0.000 0.534 48 Q N 0.765 120.509 119.800 -0.093 0.000 2.235 48 Q HA 0.507 4.844 4.340 -0.005 0.000 0.256 48 Q C -0.511 175.429 176.000 -0.099 0.000 0.951 48 Q CA -0.681 55.068 55.803 -0.090 0.000 0.890 48 Q CB 1.597 30.276 28.738 -0.098 0.000 1.279 48 Q HN 0.357 nan 8.270 nan 0.000 0.444 49 D N 0.422 120.775 120.400 -0.078 0.000 2.362 49 D HA 0.121 4.758 4.640 -0.005 0.000 0.242 49 D C -0.615 175.639 176.300 -0.076 0.000 1.132 49 D CA 0.319 54.274 54.000 -0.075 0.000 0.907 49 D CB 0.871 41.634 40.800 -0.061 0.000 1.195 49 D HN 0.218 nan 8.370 nan 0.000 0.429 50 T N 1.942 116.459 114.554 -0.063 0.000 2.882 50 T HA 0.157 4.505 4.350 -0.005 0.000 0.287 50 T C -0.358 174.338 174.700 -0.006 0.000 0.992 50 T CA -0.501 61.584 62.100 -0.025 0.000 1.076 50 T CB 0.897 69.779 68.868 0.023 0.000 0.961 50 T HN 0.233 nan 8.240 nan 0.000 0.490 51 D N 2.055 122.469 120.400 0.023 0.000 2.483 51 D HA 0.205 4.842 4.640 -0.005 0.000 0.220 51 D C -0.629 175.671 176.300 0.001 0.000 1.173 51 D CA -0.430 53.582 54.000 0.020 0.000 0.964 51 D CB -0.371 40.459 40.800 0.051 0.000 1.046 51 D HN 0.441 nan 8.370 nan 0.000 0.517 52 c N 5.602 124.170 118.600 -0.052 0.000 2.225 52 c HA 0.487 5.054 4.570 -0.005 0.000 0.328 52 c C 0.230 174.191 174.090 -0.215 0.000 1.187 52 c CA -1.138 55.123 56.329 -0.114 0.000 1.665 52 c CB -0.461 42.008 42.510 -0.068 0.000 2.253 52 c HN 0.355 nan 8.230 nan 0.000 0.497 53 R N 1.981 122.209 120.500 -0.453 0.000 2.368 53 R HA 0.382 4.720 4.340 -0.005 0.000 0.302 53 R C 0.248 176.188 176.300 -0.601 0.000 1.002 53 R CA -0.375 55.399 56.100 -0.543 0.000 0.929 53 R CB 0.791 30.663 30.300 -0.715 0.000 1.073 53 R HN 0.787 nan 8.270 nan 0.000 0.464 54 E N 0.991 121.029 120.200 -0.270 0.000 2.425 54 E HA -0.020 4.328 4.350 -0.005 0.000 0.258 54 E C -0.479 176.127 176.600 0.011 0.000 1.151 54 E CA -0.146 56.196 56.400 -0.096 0.000 0.958 54 E CB 0.678 30.351 29.700 -0.046 0.000 0.968 54 E HN 0.460 nan 8.360 nan 0.000 0.451 55 c N 3.328 121.985 118.600 0.095 0.000 2.576 55 c HA 0.084 4.652 4.570 -0.005 0.000 0.401 55 c C 0.209 174.356 174.090 0.096 0.000 1.314 55 c CA -0.384 56.032 56.329 0.145 0.000 1.855 55 c CB -0.328 42.250 42.510 0.113 0.000 2.537 55 c HN 0.667 nan 8.230 nan 0.000 0.578 56 E N 3.007 123.265 120.200 0.097 0.000 2.328 56 E HA 0.129 4.477 4.350 -0.005 0.000 0.265 56 E C 0.238 176.869 176.600 0.051 0.000 1.057 56 E CA 0.222 56.656 56.400 0.057 0.000 0.916 56 E CB 0.419 30.143 29.700 0.040 0.000 0.993 56 E HN 0.765 nan 8.360 nan 0.000 0.446 57 S N 2.708 118.437 115.700 0.049 0.000 2.558 57 S HA 0.293 4.760 4.470 -0.005 0.000 0.288 57 S C 0.656 175.280 174.600 0.040 0.000 1.318 57 S CA -0.371 57.860 58.200 0.051 0.000 1.056 57 S CB 1.215 64.441 63.200 0.043 0.000 0.853 57 S HN 0.599 nan 8.310 nan 0.000 0.505 58 G N 0.752 109.577 108.800 0.043 0.000 2.404 58 G HA2 0.507 4.464 3.960 -0.005 0.000 0.316 58 G HA3 0.507 4.464 3.960 -0.005 0.000 0.316 58 G C -0.368 174.589 174.900 0.096 0.000 1.074 58 G CA -0.447 44.692 45.100 0.065 0.000 0.989 58 G HN 0.782 nan 8.290 nan 0.000 0.430 59 S N 1.090 116.870 115.700 0.132 0.000 2.661 59 S HA 0.834 5.301 4.470 -0.005 0.000 0.268 59 S C -1.615 173.136 174.600 0.252 0.000 1.162 59 S CA -0.702 57.595 58.200 0.161 0.000 0.817 59 S CB 1.029 64.249 63.200 0.033 0.000 1.141 59 S HN 1.248 nan 8.310 nan 0.000 0.477 60 F N -0.437 119.526 119.950 0.022 0.000 2.741 60 F HA 0.837 5.361 4.527 -0.005 0.000 0.313 60 F C -0.772 175.049 175.800 0.035 0.000 1.153 60 F CA -0.511 57.507 58.000 0.029 0.000 0.931 60 F CB 1.169 40.180 39.000 0.018 0.000 1.335 60 F HN 0.616 nan 8.300 nan 0.000 0.460 61 T N -1.585 112.944 114.554 -0.041 0.000 2.903 61 T HA 0.716 5.063 4.350 -0.005 0.000 0.299 61 T C 0.116 174.949 174.700 0.221 0.000 1.093 61 T CA -0.263 61.773 62.100 -0.107 0.000 1.002 61 T CB 1.606 70.426 68.868 -0.079 0.000 1.127 61 T HN 1.278 nan 8.240 nan 0.000 0.488 62 A N 1.601 124.564 122.820 0.238 0.000 2.072 62 A HA 0.504 4.821 4.320 -0.005 0.000 0.216 62 A C 1.236 178.895 177.584 0.126 0.000 1.156 62 A CA 0.857 53.051 52.037 0.261 0.000 0.701 62 A CB -0.583 18.570 19.000 0.253 0.000 0.816 62 A HN 1.396 nan 8.150 nan 0.000 0.458 63 S N -0.995 114.755 115.700 0.083 0.000 2.705 63 S HA 0.445 4.913 4.470 -0.005 0.000 0.280 63 S C -0.527 174.098 174.600 0.041 0.000 1.174 63 S CA -0.432 57.795 58.200 0.045 0.000 0.823 63 S CB 0.510 63.731 63.200 0.035 0.000 1.162 63 S HN 0.513 nan 8.310 nan 0.000 0.487 64 E N 0.660 120.875 120.200 0.026 0.000 2.467 64 E HA 0.322 4.669 4.350 -0.005 0.000 0.264 64 E C -0.172 176.457 176.600 0.048 0.000 1.020 64 E CA 0.028 56.464 56.400 0.060 0.000 0.945 64 E CB -0.201 29.538 29.700 0.065 0.000 0.942 64 E HN 0.793 nan 8.360 nan 0.000 0.449 65 N N 0.160 118.900 118.700 0.068 0.000 3.501 65 N HA 0.165 4.903 4.740 -0.005 0.000 0.235 65 N C -1.549 173.980 175.510 0.033 0.000 1.442 65 N CA -0.606 52.441 53.050 -0.004 0.000 0.872 65 N CB 0.655 39.138 38.487 -0.007 0.000 1.414 65 N HN 0.720 nan 8.380 nan 0.000 0.485 66 H N -0.758 118.238 119.070 -0.124 0.000 3.038 66 H HA 0.432 4.985 4.556 -0.004 0.000 0.223 66 H C -1.232 174.021 175.328 -0.126 0.000 1.400 66 H CA -0.701 55.219 56.048 -0.213 0.000 1.153 66 H CB -0.245 29.101 29.762 -0.694 0.000 2.234 66 H HN 0.434 nan 8.280 nan 0.000 0.541 67 L N 1.263 122.517 121.223 0.052 0.000 2.326 67 L HA 0.348 4.685 4.340 -0.005 0.000 0.278 67 L C 1.221 178.130 176.870 0.064 0.000 1.092 67 L CA -0.257 54.592 54.840 0.016 0.000 0.810 67 L CB 1.495 43.535 42.059 -0.033 0.000 1.153 67 L HN 0.468 nan 8.230 nan 0.000 0.439 68 R N 2.068 122.606 120.500 0.063 0.000 2.307 68 R HA 0.104 4.441 4.340 -0.005 0.000 0.199 68 R C -0.114 175.997 176.300 -0.314 0.000 1.000 68 R CA 0.773 56.839 56.100 -0.057 0.000 1.023 68 R CB -0.057 30.196 30.300 -0.078 0.000 0.908 68 R HN 0.640 nan 8.270 nan 0.000 0.473 69 H N -3.447 115.483 119.070 -0.233 0.000 2.990 69 H HA 0.317 4.870 4.556 -0.004 0.000 0.336 69 H C -0.583 174.587 175.328 -0.263 0.000 1.306 69 H CA -1.336 54.494 56.048 -0.363 0.000 1.118 69 H CB 0.987 30.568 29.762 -0.301 0.000 1.856 69 H HN -0.075 nan 8.280 nan 0.000 0.538 70 c N 1.444 119.971 118.600 -0.122 0.000 2.422 70 c HA 0.356 4.924 4.570 -0.005 0.000 0.364 70 c C 0.145 174.075 174.090 -0.266 0.000 1.251 70 c CA -0.908 55.305 56.329 -0.193 0.000 2.441 70 c CB 0.095 42.519 42.510 -0.143 0.000 2.393 70 c HN 0.354 nan 8.230 nan 0.000 0.606 71 L N 2.081 123.004 121.223 -0.500 0.000 2.312 71 L HA 0.331 4.668 4.340 -0.005 0.000 0.281 71 L C 0.743 177.434 176.870 -0.299 0.000 1.070 71 L CA 0.380 54.962 54.840 -0.430 0.000 0.805 71 L CB 0.687 42.392 42.059 -0.589 0.000 1.174 71 L HN 0.850 nan 8.230 nan 0.000 0.434 72 S N 0.608 116.260 115.700 -0.080 0.000 2.580 72 S HA 0.117 4.584 4.470 -0.005 0.000 0.266 72 S C 0.226 174.965 174.600 0.232 0.000 1.354 72 S CA -0.758 57.468 58.200 0.044 0.000 1.008 72 S CB 0.220 63.429 63.200 0.015 0.000 0.898 72 S HN 0.652 nan 8.310 nan 0.000 0.555 73 c N 3.084 121.806 118.600 0.202 0.000 2.642 73 c HA 0.338 4.905 4.570 -0.005 0.000 0.420 73 c C 1.301 175.451 174.090 0.100 0.000 1.349 73 c CA -0.721 55.715 56.329 0.178 0.000 1.821 73 c CB -0.993 41.568 42.510 0.085 0.000 2.637 73 c HN 0.879 nan 8.230 nan 0.000 0.605 74 S N 3.067 118.807 115.700 0.066 0.000 2.457 74 S HA 0.432 4.899 4.470 -0.005 0.000 0.289 74 S C -0.591 173.990 174.600 -0.031 0.000 1.163 74 S CA -0.742 57.463 58.200 0.010 0.000 1.078 74 S CB 0.921 64.122 63.200 0.002 0.000 0.987 74 S HN 0.762 nan 8.310 nan 0.000 0.482 75 K N 1.025 121.402 120.400 -0.037 0.000 2.098 75 K HA 0.432 4.750 4.320 -0.005 0.000 0.244 75 K C -0.395 176.157 176.600 -0.080 0.000 1.014 75 K CA -0.819 55.437 56.287 -0.052 0.000 0.917 75 K CB 0.556 33.029 32.500 -0.045 0.000 1.072 75 K HN 0.814 nan 8.250 nan 0.000 0.477 76 c N 1.743 120.290 118.600 -0.090 0.000 2.676 76 c HA 0.183 4.750 4.570 -0.005 0.000 0.416 76 c C 0.457 174.452 174.090 -0.157 0.000 1.299 76 c CA -0.486 55.764 56.329 -0.132 0.000 2.048 76 c CB -0.545 41.895 42.510 -0.117 0.000 2.713 76 c HN 0.683 nan 8.230 nan 0.000 0.624 77 R N 2.121 122.482 120.500 -0.232 0.000 2.441 77 R HA 0.040 4.377 4.340 -0.005 0.000 0.300 77 R C 1.200 177.367 176.300 -0.221 0.000 1.284 77 R CA 0.041 56.002 56.100 -0.233 0.000 1.069 77 R CB 0.135 30.251 30.300 -0.307 0.000 1.087 77 R HN 0.791 nan 8.270 nan 0.000 0.519 78 K N 1.013 121.323 120.400 -0.149 0.000 2.418 78 K HA -0.063 4.254 4.320 -0.005 0.000 0.195 78 K C 0.405 176.941 176.600 -0.106 0.000 1.035 78 K CA 0.627 56.842 56.287 -0.121 0.000 1.003 78 K CB 0.272 32.723 32.500 -0.081 0.000 0.793 78 K HN 0.253 nan 8.250 nan 0.000 0.494 79 E N 0.813 120.946 120.200 -0.112 0.000 2.339 79 E HA -0.159 4.188 4.350 -0.005 0.000 0.201 79 E C 0.692 177.226 176.600 -0.110 0.000 1.015 79 E CA 1.107 57.450 56.400 -0.096 0.000 0.841 79 E CB -0.185 29.458 29.700 -0.096 0.000 0.754 79 E HN 0.245 nan 8.360 nan 0.000 0.508 80 M N -0.588 118.911 119.600 -0.168 0.000 2.655 80 M HA 0.309 4.786 4.480 -0.005 0.000 0.311 80 M C 0.460 176.669 176.300 -0.153 0.000 1.229 80 M CA -0.383 54.799 55.300 -0.197 0.000 0.972 80 M CB 0.445 32.845 32.600 -0.332 0.000 1.366 80 M HN 0.106 nan 8.290 nan 0.000 0.500 81 G N 1.121 109.863 108.800 -0.097 0.000 2.366 81 G HA2 -0.252 3.705 3.960 -0.005 0.000 0.299 81 G HA3 -0.252 3.705 3.960 -0.005 0.000 0.299 81 G C -0.036 174.833 174.900 -0.050 0.000 1.020 81 G CA 0.131 45.196 45.100 -0.057 0.000 1.026 81 G HN 0.511 nan 8.290 nan 0.000 0.512 82 Q N -1.465 118.292 119.800 -0.070 0.000 2.215 82 Q HA 0.727 5.065 4.340 -0.005 0.000 0.256 82 Q C 0.180 176.164 176.000 -0.026 0.000 0.972 82 Q CA -0.538 55.238 55.803 -0.045 0.000 0.889 82 Q CB 2.613 31.270 28.738 -0.135 0.000 1.281 82 Q HN 0.855 nan 8.270 nan 0.000 0.456 83 V N -1.524 118.391 119.914 0.002 0.000 2.851 83 V HA 0.440 4.557 4.120 -0.005 0.000 0.307 83 V C -0.968 175.131 176.094 0.008 0.000 1.129 83 V CA -1.284 61.013 62.300 -0.005 0.000 0.932 83 V CB 1.647 33.469 31.823 -0.002 0.000 1.024 83 V HN 0.782 nan 8.190 nan 0.000 0.426 84 E N 4.963 125.159 120.200 -0.008 0.000 2.392 84 E HA 0.575 4.923 4.350 -0.005 0.000 0.259 84 E C 0.331 176.929 176.600 -0.004 0.000 1.108 84 E CA -0.129 56.268 56.400 -0.005 0.000 0.916 84 E CB 0.937 30.623 29.700 -0.023 0.000 0.989 84 E HN 0.866 nan 8.360 nan 0.000 0.432 85 I N -2.595 117.973 120.570 -0.003 0.000 4.453 85 I HA 0.348 4.516 4.170 -0.005 0.000 0.342 85 I C -0.080 176.032 176.117 -0.008 0.000 1.341 85 I CA -0.509 60.789 61.300 -0.003 0.000 1.217 85 I CB 0.537 38.539 38.000 0.003 0.000 1.545 85 I HN 0.200 nan 8.210 nan 0.000 0.557 86 S N 0.683 116.374 115.700 -0.016 0.000 2.566 86 S HA 0.568 5.035 4.470 -0.005 0.000 0.273 86 S C -0.201 174.378 174.600 -0.035 0.000 1.157 86 S CA -0.324 57.863 58.200 -0.021 0.000 0.938 86 S CB 2.126 65.314 63.200 -0.020 0.000 1.087 86 S HN 0.268 nan 8.310 nan 0.000 0.474 87 S N 1.514 117.196 115.700 -0.029 0.000 2.614 87 S HA 0.347 4.814 4.470 -0.005 0.000 0.265 87 S C 0.300 174.871 174.600 -0.049 0.000 1.303 87 S CA -0.627 57.552 58.200 -0.034 0.000 1.000 87 S CB 0.705 63.895 63.200 -0.017 0.000 0.935 87 S HN 0.862 nan 8.310 nan 0.000 0.551 88 c N 2.942 121.510 118.600 -0.053 0.000 2.435 88 c HA 0.725 5.292 4.570 -0.005 0.000 0.375 88 c C 0.185 174.272 174.090 -0.005 0.000 1.281 88 c CA -0.152 56.129 56.329 -0.081 0.000 1.963 88 c CB -0.991 41.466 42.510 -0.088 0.000 2.490 88 c HN 0.921 nan 8.230 nan 0.000 0.557 89 T N 3.234 117.795 114.554 0.011 0.000 3.634 89 T HA 0.348 4.695 4.350 -0.005 0.000 0.319 89 T C 0.456 175.213 174.700 0.096 0.000 0.773 89 T CA 0.015 62.145 62.100 0.050 0.000 1.085 89 T CB 0.065 68.943 68.868 0.018 0.000 1.025 89 T HN 2.359 nan 8.240 nan 0.000 0.483 90 V N 0.583 120.594 119.914 0.162 0.000 0.498 90 V HA -0.520 3.598 4.120 -0.005 0.000 0.091 90 V C 1.333 177.561 176.094 0.223 0.000 2.374 90 V CA 2.989 65.399 62.300 0.183 0.000 3.628 90 V CB -2.000 29.891 31.823 0.114 0.000 0.925 90 V HN 0.823 nan 8.190 nan 0.000 0.962 91 D N 0.720 121.222 120.400 0.170 0.000 2.369 91 D HA 0.221 4.858 4.640 -0.005 0.000 0.231 91 D C 1.425 177.820 176.300 0.158 0.000 0.967 91 D CA 0.636 54.746 54.000 0.183 0.000 0.905 91 D CB -0.109 40.751 40.800 0.099 0.000 1.044 91 D HN 0.770 nan 8.370 nan 0.000 0.487 92 R N 1.553 122.060 120.500 0.011 0.000 2.248 92 R HA 0.139 4.477 4.340 -0.005 0.000 0.328 92 R C -0.740 175.286 176.300 -0.456 0.000 1.067 92 R CA -0.338 55.671 56.100 -0.152 0.000 0.924 92 R CB 0.262 30.509 30.300 -0.088 0.000 1.013 92 R HN -0.115 nan 8.270 nan 0.000 0.454 93 D N 2.639 122.483 120.400 -0.926 0.000 2.382 93 D HA 0.005 4.642 4.640 -0.005 0.000 0.240 93 D C -0.290 175.749 176.300 -0.434 0.000 1.146 93 D CA 0.135 53.490 54.000 -1.074 0.000 0.897 93 D CB 0.895 41.002 40.800 -1.154 0.000 1.197 93 D HN 0.629 nan 8.370 nan 0.000 0.432 94 T N 0.352 114.724 114.554 -0.302 0.000 2.923 94 T HA 0.171 4.518 4.350 -0.005 0.000 0.309 94 T C 0.486 175.116 174.700 -0.117 0.000 1.059 94 T CA -0.404 61.602 62.100 -0.157 0.000 1.133 94 T CB 0.059 68.859 68.868 -0.113 0.000 1.053 94 T HN 0.276 nan 8.240 nan 0.000 0.530 95 V N -0.047 119.828 119.914 -0.066 0.000 2.370 95 V HA 0.575 4.693 4.120 -0.005 0.000 0.283 95 V C 0.195 176.295 176.094 0.010 0.000 1.023 95 V CA -1.315 60.972 62.300 -0.021 0.000 0.857 95 V CB 0.088 31.904 31.823 -0.010 0.000 0.985 95 V HN 1.125 nan 8.190 nan 0.000 0.443 96 c N 4.119 122.749 118.600 0.050 0.000 2.382 96 c HA 1.042 5.610 4.570 -0.005 0.000 0.363 96 c C 1.138 175.329 174.090 0.168 0.000 1.213 96 c CA 0.525 56.903 56.329 0.083 0.000 2.363 96 c CB 0.588 43.128 42.510 0.051 0.000 2.397 96 c HN 1.418 nan 8.230 nan 0.000 0.573 97 G N -0.689 108.192 108.800 0.135 0.000 2.650 97 G HA2 0.543 4.500 3.960 -0.005 0.000 0.310 97 G HA3 0.543 4.500 3.960 -0.005 0.000 0.310 97 G C -1.824 173.095 174.900 0.030 0.000 1.270 97 G CA -0.236 44.895 45.100 0.052 0.000 0.810 97 G HN 0.772 nan 8.290 nan 0.000 0.493 98 c N 0.645 119.225 118.600 -0.035 0.000 2.341 98 c HA 0.707 5.274 4.570 -0.005 0.000 0.338 98 c C 1.090 175.185 174.090 0.008 0.000 1.257 98 c CA -0.578 55.742 56.329 -0.016 0.000 1.883 98 c CB 0.619 43.093 42.510 -0.061 0.000 2.334 98 c HN 0.812 nan 8.230 nan 0.000 0.524 99 R N 2.176 122.687 120.500 0.018 0.000 2.802 99 R HA -0.038 4.299 4.340 -0.005 0.000 0.264 99 R C 0.258 176.573 176.300 0.026 0.000 0.996 99 R CA 0.383 56.495 56.100 0.020 0.000 1.123 99 R CB 0.343 30.655 30.300 0.020 0.000 0.996 99 R HN 0.686 nan 8.270 nan 0.000 0.444 100 K N 3.362 123.775 120.400 0.023 0.000 2.089 100 K HA -0.340 3.977 4.320 -0.005 0.000 0.237 100 K C -0.325 176.296 176.600 0.035 0.000 1.366 100 K CA 1.367 57.669 56.287 0.025 0.000 1.409 100 K CB -1.108 31.405 32.500 0.022 0.000 0.758 100 K HN 0.699 nan 8.250 nan 0.000 0.488 101 N N 1.248 119.971 118.700 0.038 0.000 2.714 101 N HA -0.225 4.513 4.740 -0.005 0.000 0.253 101 N C -0.395 175.164 175.510 0.082 0.000 1.024 101 N CA 0.788 53.869 53.050 0.051 0.000 0.726 101 N CB -0.218 38.291 38.487 0.037 0.000 0.908 101 N HN 0.533 nan 8.380 nan 0.000 0.542 102 Q N -0.360 119.500 119.800 0.100 0.000 2.386 102 Q HA 0.533 4.871 4.340 -0.005 0.000 0.172 102 Q C -0.305 175.841 176.000 0.243 0.000 1.009 102 Q CA -0.569 55.337 55.803 0.172 0.000 1.039 102 Q CB 0.628 29.437 28.738 0.117 0.000 1.544 102 Q HN 0.423 nan 8.270 nan 0.000 0.515 103 Y N -2.359 117.976 120.300 0.059 0.000 2.553 103 Y HA 0.528 5.076 4.550 -0.005 0.000 0.347 103 Y C -1.011 174.892 175.900 0.005 0.000 1.019 103 Y CA -1.418 56.705 58.100 0.038 0.000 1.032 103 Y CB 1.315 39.815 38.460 0.067 0.000 1.284 103 Y HN 0.404 nan 8.280 nan 0.000 0.466 104 R N 3.150 123.607 120.500 -0.072 0.000 2.593 104 R HA 0.133 4.470 4.340 -0.005 0.000 0.282 104 R C -0.920 175.180 176.300 -0.333 0.000 1.300 104 R CA -0.262 55.586 56.100 -0.420 0.000 1.221 104 R CB -0.341 29.536 30.300 -0.704 0.000 1.157 104 R HN 0.949 nan 8.270 nan 0.000 0.555 105 H N 4.183 122.989 119.070 -0.440 0.000 2.911 105 H HA 0.026 4.579 4.556 -0.005 0.000 0.273 105 H C -0.766 174.570 175.328 0.014 0.000 1.157 105 H CA -0.404 55.582 56.048 -0.103 0.000 1.402 105 H CB 0.261 30.090 29.762 0.111 0.000 1.463 105 H HN 0.485 nan 8.280 nan 0.000 0.475 106 Y N 6.360 126.592 120.300 -0.114 0.000 2.730 106 Y HA -0.058 4.489 4.550 -0.005 0.000 0.357 106 Y C 0.031 175.793 175.900 -0.229 0.000 1.167 106 Y CA 0.047 58.093 58.100 -0.091 0.000 1.579 106 Y CB -0.147 38.298 38.460 -0.025 0.000 1.262 106 Y HN 0.475 nan 8.280 nan 0.000 0.510 107 W N 2.718 123.868 121.300 -0.250 0.000 2.715 107 W HA 0.620 5.277 4.660 -0.004 0.000 0.331 107 W C -1.281 175.209 176.519 -0.048 0.000 1.031 107 W CA -1.353 55.875 57.345 -0.195 0.000 1.237 107 W CB 0.844 30.160 29.460 -0.240 0.000 1.378 107 W HN 0.248 nan 8.180 nan 0.000 0.454 108 S N 2.575 118.294 115.700 0.032 0.000 2.593 108 S HA 0.093 4.561 4.470 -0.005 0.000 0.269 108 S C 0.200 174.827 174.600 0.045 0.000 1.334 108 S CA -0.424 57.844 58.200 0.113 0.000 1.015 108 S CB 0.940 64.210 63.200 0.116 0.000 0.912 108 S HN 0.496 nan 8.310 nan 0.000 0.541 109 E N 0.981 121.248 120.200 0.112 0.000 2.392 109 E HA 0.041 4.388 4.350 -0.005 0.000 0.264 109 E C 0.228 176.850 176.600 0.037 0.000 1.024 109 E CA -0.545 55.934 56.400 0.131 0.000 0.903 109 E CB 0.222 29.960 29.700 0.064 0.000 0.963 109 E HN 0.632 nan 8.360 nan 0.000 0.432 110 N N 4.430 123.142 118.700 0.021 0.000 2.320 110 N HA 0.045 4.782 4.740 -0.005 0.000 0.237 110 N C -0.705 174.794 175.510 -0.018 0.000 1.129 110 N CA -0.389 52.704 53.050 0.072 0.000 0.854 110 N CB 0.051 38.571 38.487 0.055 0.000 1.083 110 N HN 0.429 nan 8.380 nan 0.000 0.504 111 L N 1.049 122.192 121.223 -0.133 0.000 2.416 111 L HA 0.691 5.028 4.340 -0.005 0.000 0.262 111 L C -0.581 176.145 176.870 -0.239 0.000 1.093 111 L CA -0.706 53.943 54.840 -0.319 0.000 0.801 111 L CB 0.488 42.260 42.059 -0.478 0.000 1.191 111 L HN 0.202 nan 8.230 nan 0.000 0.459 112 F N -0.027 119.672 119.950 -0.418 0.000 2.741 112 F HA 0.703 5.227 4.527 -0.005 0.000 0.313 112 F C -1.298 174.195 175.800 -0.512 0.000 1.153 112 F CA -0.979 56.709 58.000 -0.520 0.000 0.931 112 F CB 1.004 39.562 39.000 -0.736 0.000 1.335 112 F HN 0.680 nan 8.300 nan 0.000 0.460 113 Q N 0.404 120.141 119.800 -0.105 0.000 2.451 113 Q HA 0.694 5.031 4.340 -0.005 0.000 0.281 113 Q C -1.684 174.152 176.000 -0.274 0.000 1.099 113 Q CA -1.045 54.639 55.803 -0.199 0.000 0.806 113 Q CB 2.137 30.625 28.738 -0.416 0.000 1.419 113 Q HN 0.867 nan 8.270 nan 0.000 0.427 114 c N 2.378 120.861 118.600 -0.196 0.000 2.442 114 c HA 0.472 5.039 4.570 -0.005 0.000 0.362 114 c C -0.135 173.777 174.090 -0.296 0.000 1.242 114 c CA -0.662 55.528 56.329 -0.232 0.000 1.741 114 c CB -2.160 40.310 42.510 -0.066 0.000 2.378 114 c HN 0.548 nan 8.230 nan 0.000 0.549 115 F N 1.853 121.624 119.950 -0.298 0.000 2.368 115 F HA 0.298 4.823 4.527 -0.004 0.000 0.308 115 F C 1.058 176.903 175.800 0.075 0.000 1.198 115 F CA -0.340 57.587 58.000 -0.122 0.000 1.130 115 F CB 0.368 39.294 39.000 -0.122 0.000 1.300 115 F HN 0.506 nan 8.300 nan 0.000 0.537 116 N N -0.225 118.720 118.700 0.408 0.000 2.513 116 N HA 0.105 4.842 4.740 -0.005 0.000 0.274 116 N C -1.204 174.531 175.510 0.375 0.000 1.189 116 N CA -0.285 52.948 53.050 0.305 0.000 0.975 116 N CB 0.898 39.495 38.487 0.184 0.000 1.157 116 N HN 0.497 nan 8.380 nan 0.000 0.465 117 c N 1.941 120.695 118.600 0.256 0.000 2.651 117 c HA 0.117 4.685 4.570 -0.005 0.000 0.410 117 c C 0.530 174.636 174.090 0.027 0.000 1.372 117 c CA -0.349 56.048 56.329 0.112 0.000 1.707 117 c CB -1.368 41.178 42.510 0.060 0.000 2.501 117 c HN 0.469 nan 8.230 nan 0.000 0.598 118 S N 6.091 121.754 115.700 -0.062 0.000 2.448 118 S HA 0.314 4.782 4.470 -0.005 0.000 0.279 118 S C 0.179 174.741 174.600 -0.064 0.000 1.195 118 S CA -0.661 57.506 58.200 -0.056 0.000 1.051 118 S CB 0.282 63.430 63.200 -0.087 0.000 0.948 118 S HN 0.635 nan 8.310 nan 0.000 0.493 119 L N 0.685 121.890 121.223 -0.030 0.000 2.467 119 L HA 0.407 4.744 4.340 -0.005 0.000 0.270 119 L C 0.286 177.140 176.870 -0.027 0.000 1.205 119 L CA -0.584 54.241 54.840 -0.025 0.000 0.828 119 L CB -1.295 40.761 42.059 -0.005 0.000 1.101 119 L HN 0.493 nan 8.230 nan 0.000 0.479 120 c N 2.421 121.008 118.600 -0.022 0.000 2.662 120 c HA 0.171 4.738 4.570 -0.005 0.000 0.420 120 c C 1.415 175.508 174.090 0.005 0.000 1.314 120 c CA -0.472 55.846 56.329 -0.018 0.000 1.963 120 c CB -0.113 42.386 42.510 -0.020 0.000 2.686 120 c HN 0.718 nan 8.230 nan 0.000 0.609 121 L N 4.280 125.503 121.223 0.000 0.000 2.391 121 L HA 0.137 4.474 4.340 -0.005 0.000 0.249 121 L C 0.651 177.562 176.870 0.069 0.000 1.308 121 L CA 0.438 55.289 54.840 0.019 0.000 1.209 121 L CB -1.154 40.901 42.059 -0.007 0.000 1.401 121 L HN 0.823 nan 8.230 nan 0.000 0.416 122 N N 1.692 120.450 118.700 0.096 0.000 2.614 122 N HA -0.167 4.570 4.740 -0.005 0.000 0.276 122 N C -0.325 175.311 175.510 0.210 0.000 1.119 122 N CA 0.982 54.140 53.050 0.181 0.000 0.742 122 N CB -0.538 38.083 38.487 0.224 0.000 0.900 122 N HN 0.699 nan 8.380 nan 0.000 0.549 123 G N -0.255 108.595 108.800 0.083 0.000 3.022 123 G HA2 0.681 4.639 3.960 -0.005 0.000 0.284 123 G HA3 0.681 4.639 3.960 -0.005 0.000 0.284 123 G C -1.068 173.673 174.900 -0.265 0.000 1.375 123 G CA -0.299 44.748 45.100 -0.089 0.000 0.902 123 G HN 0.269 nan 8.290 nan 0.000 0.538 124 T N 1.004 115.305 114.554 -0.422 0.000 2.743 124 T HA 0.387 4.734 4.350 -0.005 0.000 0.293 124 T C 0.520 175.144 174.700 -0.127 0.000 0.945 124 T CA -0.336 61.583 62.100 -0.301 0.000 1.030 124 T CB 1.439 70.096 68.868 -0.351 0.000 0.912 124 T HN 0.450 nan 8.240 nan 0.000 0.483 125 V N 4.358 124.235 119.914 -0.063 0.000 2.717 125 V HA -0.094 4.023 4.120 -0.005 0.000 0.302 125 V C 1.329 177.456 176.094 0.056 0.000 1.097 125 V CA 0.700 62.994 62.300 -0.011 0.000 1.262 125 V CB -0.676 31.143 31.823 -0.007 0.000 0.846 125 V HN 0.909 nan 8.190 nan 0.000 0.485 126 H N 5.078 124.103 119.070 -0.075 0.000 2.415 126 H HA 0.398 4.951 4.556 -0.004 0.000 0.320 126 H C 0.502 175.799 175.328 -0.052 0.000 1.253 126 H CA 0.511 56.522 56.048 -0.063 0.000 1.883 126 H CB 0.004 29.729 29.762 -0.062 0.000 1.527 126 H HN 0.489 nan 8.280 nan 0.000 0.633 127 L N 1.494 122.583 121.223 -0.224 0.000 2.349 127 L HA 0.240 4.577 4.340 -0.005 0.000 0.275 127 L C 0.308 177.093 176.870 -0.142 0.000 1.115 127 L CA -0.299 54.369 54.840 -0.287 0.000 0.820 127 L CB 1.388 43.291 42.059 -0.259 0.000 1.135 127 L HN 0.264 nan 8.230 nan 0.000 0.445 128 S N 0.622 116.251 115.700 -0.119 0.000 2.632 128 S HA 0.163 4.630 4.470 -0.005 0.000 0.271 128 S C -0.282 174.271 174.600 -0.078 0.000 1.260 128 S CA -0.758 57.394 58.200 -0.080 0.000 1.010 128 S CB 1.342 64.508 63.200 -0.056 0.000 0.965 128 S HN 0.673 nan 8.310 nan 0.000 0.534 129 c N 2.786 121.344 118.600 -0.070 0.000 2.648 129 c HA 0.355 4.923 4.570 -0.005 0.000 0.415 129 c C 0.121 174.194 174.090 -0.028 0.000 1.366 129 c CA 0.032 56.317 56.329 -0.073 0.000 1.756 129 c CB -1.670 40.799 42.510 -0.069 0.000 2.549 129 c HN 0.872 nan 8.230 nan 0.000 0.597 130 Q N 2.852 122.644 119.800 -0.013 0.000 2.456 130 Q HA 0.417 4.754 4.340 -0.005 0.000 0.284 130 Q C 0.139 176.175 176.000 0.059 0.000 1.061 130 Q CA -0.685 55.125 55.803 0.012 0.000 0.799 130 Q CB 1.244 29.976 28.738 -0.010 0.000 1.445 130 Q HN 0.525 nan 8.270 nan 0.000 0.411 131 E N 1.200 121.429 120.200 0.049 0.000 2.160 131 E HA -0.203 4.144 4.350 -0.005 0.000 0.195 131 E C 1.337 177.994 176.600 0.095 0.000 0.991 131 E CA 1.817 58.251 56.400 0.056 0.000 0.810 131 E CB 0.243 29.951 29.700 0.014 0.000 0.742 131 E HN 0.594 nan 8.360 nan 0.000 0.466 132 K N -0.897 119.568 120.400 0.108 0.000 2.243 132 K HA 0.025 4.343 4.320 -0.005 0.000 0.201 132 K C 0.067 176.814 176.600 0.245 0.000 1.051 132 K CA 0.505 56.896 56.287 0.173 0.000 0.970 132 K CB 0.297 32.877 32.500 0.133 0.000 0.755 132 K HN 0.092 nan 8.250 nan 0.000 0.465 133 Q N 0.225 120.124 119.800 0.165 0.000 2.372 133 Q HA 0.188 4.525 4.340 -0.005 0.000 0.273 133 Q C -1.084 174.841 176.000 -0.125 0.000 1.078 133 Q CA -0.905 54.950 55.803 0.087 0.000 0.806 133 Q CB 1.770 30.517 28.738 0.016 0.000 1.332 133 Q HN 0.026 nan 8.270 nan 0.000 0.435 134 N N 0.289 118.678 118.700 -0.517 0.000 2.297 134 N HA 0.051 4.788 4.740 -0.005 0.000 0.232 134 N C -0.684 174.613 175.510 -0.356 0.000 1.311 134 N CA 0.374 52.929 53.050 -0.824 0.000 0.897 134 N CB 0.673 38.518 38.487 -1.070 0.000 1.137 134 N HN 0.511 nan 8.380 nan 0.000 0.449 135 T N 0.409 114.796 114.554 -0.278 0.000 2.939 135 T HA 0.096 4.443 4.350 -0.005 0.000 0.319 135 T C 0.132 174.743 174.700 -0.148 0.000 1.082 135 T CA -0.158 61.844 62.100 -0.164 0.000 1.133 135 T CB 0.314 69.109 68.868 -0.123 0.000 1.019 135 T HN 0.173 nan 8.240 nan 0.000 0.548 136 V N 2.360 122.214 119.914 -0.100 0.000 2.459 136 V HA 0.352 4.470 4.120 -0.005 0.000 0.295 136 V C 0.194 176.277 176.094 -0.018 0.000 1.029 136 V CA -0.835 61.427 62.300 -0.063 0.000 0.874 136 V CB 1.459 33.259 31.823 -0.039 0.000 0.985 136 V HN 1.114 nan 8.190 nan 0.000 0.438 137 c N 3.101 121.680 118.600 -0.035 0.000 2.391 137 c HA 0.831 5.399 4.570 -0.005 0.000 0.339 137 c C 0.601 174.664 174.090 -0.044 0.000 1.205 137 c CA -0.384 55.922 56.329 -0.038 0.000 1.937 137 c CB 1.347 43.822 42.510 -0.058 0.000 2.341 137 c HN 0.924 nan 8.230 nan 0.000 0.516 138 T N 0.087 114.598 114.554 -0.071 0.000 2.887 138 T HA 0.660 5.007 4.350 -0.005 0.000 0.292 138 T C -0.854 173.761 174.700 -0.142 0.000 1.087 138 T CA -0.162 61.876 62.100 -0.104 0.000 1.009 138 T CB 1.038 69.827 68.868 -0.131 0.000 1.203 138 T HN 0.850 nan 8.240 nan 0.000 0.518 139 c N 0.724 119.236 118.600 -0.147 0.000 2.719 139 c HA 0.581 5.149 4.570 -0.005 0.000 0.327 139 c C -0.085 173.834 174.090 -0.286 0.000 1.238 139 c CA -0.749 55.481 56.329 -0.165 0.000 1.727 139 c CB 0.746 43.237 42.510 -0.033 0.000 2.256 139 c HN 0.999 nan 8.230 nan 0.000 0.489 140 H N 0.294 119.211 119.070 -0.256 0.000 2.732 140 H HA 0.392 4.945 4.556 -0.005 0.000 0.351 140 H C 0.945 175.652 175.328 -1.035 0.000 1.090 140 H CA 1.120 56.909 56.048 -0.431 0.000 1.431 140 H CB 0.511 30.129 29.762 -0.241 0.000 1.447 140 H HN 1.033 nan 8.280 nan 0.000 0.582 141 A N 2.917 125.432 122.820 -0.508 0.000 2.745 141 A HA -0.189 4.128 4.320 -0.005 0.000 0.296 141 A C 1.609 178.839 177.584 -0.591 0.000 1.500 141 A CA 1.081 52.773 52.037 -0.576 0.000 0.766 141 A CB -2.233 16.464 19.000 -0.505 0.000 1.030 141 A HN 1.641 nan 8.150 nan 0.000 0.489 142 G N -2.640 105.944 108.800 -0.361 0.000 2.225 142 G HA2 -0.190 3.768 3.960 -0.005 0.000 0.267 142 G HA3 -0.190 3.768 3.960 -0.005 0.000 0.267 142 G C -0.064 174.874 174.900 0.063 0.000 1.024 142 G CA 0.496 45.526 45.100 -0.116 0.000 0.784 142 G HN 1.462 nan 8.290 nan 0.000 0.507 143 F N -0.200 119.792 119.950 0.069 0.000 2.410 143 F HA 0.536 5.060 4.527 -0.005 0.000 0.334 143 F C 1.012 176.892 175.800 0.134 0.000 1.134 143 F CA -2.247 55.812 58.000 0.097 0.000 1.227 143 F CB 0.125 39.170 39.000 0.075 0.000 1.194 143 F HN 0.186 nan 8.300 nan 0.000 0.571 144 F N 3.844 123.918 119.950 0.207 0.000 2.543 144 F HA 0.287 4.812 4.527 -0.005 0.000 0.375 144 F C -0.379 175.474 175.800 0.088 0.000 1.075 144 F CA -0.646 57.414 58.000 0.101 0.000 1.225 144 F CB 0.268 39.305 39.000 0.062 0.000 1.099 144 F HN 0.165 nan 8.300 nan 0.000 0.561 145 L N 6.627 127.776 121.223 -0.124 0.000 2.367 145 L HA 0.286 4.623 4.340 -0.005 0.000 0.275 145 L C -0.252 176.331 176.870 -0.479 0.000 1.129 145 L CA 0.036 54.745 54.840 -0.219 0.000 0.839 145 L CB 0.876 42.880 42.059 -0.092 0.000 1.133 145 L HN 0.802 nan 8.230 nan 0.000 0.453 146 R N 2.538 122.818 120.500 -0.366 0.000 2.855 146 R HA 0.258 4.596 4.340 -0.005 0.000 0.261 146 R C 0.296 176.472 176.300 -0.206 0.000 1.826 146 R CA 0.106 55.988 56.100 -0.364 0.000 1.435 146 R CB 0.327 30.325 30.300 -0.503 0.000 1.383 146 R HN 0.821 nan 8.270 nan 0.000 0.583 147 E N -0.361 119.745 120.200 -0.157 0.000 3.871 147 E HA -0.485 3.862 4.350 -0.005 0.000 0.238 147 E C 0.460 176.992 176.600 -0.114 0.000 1.237 147 E CA 1.737 58.064 56.400 -0.122 0.000 2.074 147 E CB -1.095 28.531 29.700 -0.123 0.000 1.805 147 E HN 0.533 nan 8.360 nan 0.000 0.314 148 N N 1.840 120.469 118.700 -0.117 0.000 2.436 148 N HA -0.061 4.676 4.740 -0.005 0.000 0.178 148 N C -0.282 175.181 175.510 -0.079 0.000 1.026 148 N CA 0.520 53.511 53.050 -0.098 0.000 0.880 148 N CB 0.393 38.820 38.487 -0.100 0.000 1.061 148 N HN 0.306 nan 8.380 nan 0.000 0.434 149 E N 0.948 121.091 120.200 -0.096 0.000 2.373 149 E HA 0.109 4.456 4.350 -0.005 0.000 0.267 149 E C -0.434 176.123 176.600 -0.072 0.000 1.032 149 E CA -0.239 56.114 56.400 -0.079 0.000 0.889 149 E CB 1.012 30.653 29.700 -0.098 0.000 0.984 149 E HN 0.190 nan 8.360 nan 0.000 0.425 150 c N 2.926 121.528 118.600 0.003 0.000 2.242 150 c HA 0.294 4.862 4.570 -0.005 0.000 0.317 150 c C 0.289 174.414 174.090 0.059 0.000 1.087 150 c CA -0.905 55.480 56.329 0.095 0.000 1.535 150 c CB -0.348 42.344 42.510 0.304 0.000 1.893 150 c HN 0.502 nan 8.230 nan 0.000 0.426 151 V N 4.639 124.550 119.914 -0.005 0.000 2.370 151 V HA 0.290 4.408 4.120 -0.005 0.000 0.279 151 V C 1.121 177.360 176.094 0.242 0.000 1.029 151 V CA 0.388 62.714 62.300 0.043 0.000 0.870 151 V CB 1.527 33.387 31.823 0.061 0.000 0.984 151 V HN 0.938 nan 8.190 nan 0.000 0.451 152 S N 3.978 119.695 115.700 0.028 0.000 2.393 152 S HA -0.190 4.277 4.470 -0.005 0.000 0.235 152 S C 0.777 175.512 174.600 0.225 0.000 1.061 152 S CA 2.064 60.315 58.200 0.085 0.000 1.129 152 S CB -0.280 62.868 63.200 -0.087 0.000 1.011 152 S HN 0.948 nan 8.310 nan 0.000 0.436 153 C N -2.459 116.917 119.300 0.126 0.000 3.102 153 C HA 0.304 4.761 4.460 -0.005 0.000 0.360 153 C C 1.844 176.696 174.990 -0.229 0.000 3.304 153 C CA -0.044 58.888 59.018 -0.144 0.000 1.195 153 C CB 0.286 27.947 27.740 -0.131 0.000 3.682 153 C HN 0.426 nan 8.230 nan 0.000 0.409 154 S N 0.666 116.197 115.700 -0.281 0.000 2.447 154 S HA -0.033 4.434 4.470 -0.005 0.000 0.233 154 S C 0.268 174.821 174.600 -0.079 0.000 1.006 154 S CA 1.318 59.400 58.200 -0.197 0.000 0.957 154 S CB -0.412 62.681 63.200 -0.179 0.000 0.773 154 S HN 0.654 nan 8.310 nan 0.000 0.507 155 N N 0.000 118.661 118.700 -0.065 0.000 1.763 155 N HA 0.000 4.737 4.740 -0.005 0.000 0.220 155 N CA 0.000 53.032 53.050 -0.031 0.000 0.885 155 N CB 0.000 38.471 38.487 -0.026 0.000 1.341 155 N HN 0.000 nan 8.380 nan 0.000 0.667