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 2auk_1_D DATA FIRST_RESID 7 DATA SEQUENCE AESSIQVKNK GSIKLSNVKS VVNSSGKLVI TSRNTELKLI DEFGRTKESY DATA SEQUENCE KVPYGAVLAK GDGEQVAGGE TVANWDPHTM PVITEVSGFV RFTDMIDGQT DATA SEQUENCE ITRQTDELTG LSSLVVLDSA ERTAGGKDLR PALKIVDAQG NDVLIPGTDM DATA SEQUENCE PAQYFLPGKA IVQLEDGVQI SSGDTLARIP QES 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 7 A HA 0.000 nan 4.320 nan 0.000 0.244 7 A C 0.000 177.492 177.584 -0.154 0.000 1.274 7 A CA 0.000 51.957 52.037 -0.133 0.000 0.836 7 A CB 0.000 18.887 19.000 -0.189 0.000 0.831 8 E N 0.288 120.428 120.200 -0.100 0.000 2.335 8 E HA 0.339 4.689 4.350 0.000 0.000 0.191 8 E C 0.727 177.251 176.600 -0.126 0.000 1.150 8 E CA 0.894 57.268 56.400 -0.044 0.000 1.001 8 E CB -0.668 29.051 29.700 0.032 0.000 1.127 8 E HN 1.982 nan 8.360 nan 0.000 0.462 9 S N -1.724 113.714 115.700 -0.435 0.000 3.073 9 S HA 0.407 4.878 4.470 0.000 0.000 0.252 9 S C 0.249 173.896 174.600 -1.587 0.000 0.953 9 S CA 0.320 57.888 58.200 -1.052 0.000 1.105 9 S CB -0.629 62.136 63.200 -0.726 0.000 1.070 9 S HN 0.833 nan 8.310 nan 0.000 0.574 10 S N 0.492 115.536 115.700 -1.093 0.000 2.643 10 S HA 0.774 5.244 4.470 0.000 0.000 0.270 10 S C -1.483 172.847 174.600 -0.449 0.000 1.166 10 S CA -0.980 56.754 58.200 -0.776 0.000 0.815 10 S CB 0.723 63.655 63.200 -0.448 0.000 1.139 10 S HN 0.327 nan 8.310 nan 0.000 0.472 11 I N 1.446 121.834 120.570 -0.304 0.000 2.468 11 I HA 0.375 4.545 4.170 0.000 0.000 0.284 11 I C -1.171 174.807 176.117 -0.231 0.000 1.038 11 I CA -0.441 60.657 61.300 -0.337 0.000 1.083 11 I CB 1.982 39.744 38.000 -0.397 0.000 1.223 11 I HN 0.532 nan 8.210 nan 0.000 0.443 12 Q N 4.534 124.225 119.800 -0.181 0.000 2.257 12 Q HA 0.418 4.758 4.340 0.000 0.000 0.255 12 Q C -0.603 175.367 176.000 -0.050 0.000 0.920 12 Q CA -0.423 55.325 55.803 -0.091 0.000 0.927 12 Q CB 2.115 30.821 28.738 -0.054 0.000 1.229 12 Q HN 0.402 nan 8.270 nan 0.000 0.433 13 V N 3.951 123.850 119.914 -0.026 0.000 2.521 13 V HA 0.030 4.150 4.120 0.000 0.000 0.286 13 V C 1.063 177.179 176.094 0.037 0.000 1.034 13 V CA 0.107 62.417 62.300 0.016 0.000 1.045 13 V CB 0.853 32.684 31.823 0.012 0.000 0.974 13 V HN 0.772 nan 8.190 nan 0.000 0.480 14 K N 2.704 123.145 120.400 0.069 0.000 2.262 14 K HA 0.142 4.463 4.320 0.000 0.000 0.200 14 K C 0.347 176.980 176.600 0.054 0.000 1.049 14 K CA 0.549 56.875 56.287 0.064 0.000 0.979 14 K CB 0.174 32.723 32.500 0.082 0.000 0.773 14 K HN 0.670 nan 8.250 nan 0.000 0.474 15 N N 0.417 119.152 118.700 0.059 0.000 2.831 15 N HA 0.122 4.862 4.740 0.000 0.000 0.276 15 N C -1.282 174.256 175.510 0.046 0.000 1.416 15 N CA -0.674 52.410 53.050 0.057 0.000 0.799 15 N CB 1.568 40.100 38.487 0.075 0.000 1.554 15 N HN -0.142 nan 8.380 nan 0.000 0.541 16 K N -0.026 120.399 120.400 0.041 0.000 2.218 16 K HA 0.545 4.865 4.320 0.000 0.000 0.276 16 K C 0.066 176.679 176.600 0.022 0.000 1.022 16 K CA -0.113 56.187 56.287 0.022 0.000 0.946 16 K CB 0.441 32.945 32.500 0.008 0.000 1.000 16 K HN 0.721 nan 8.250 nan 0.000 0.468 17 G N 1.075 109.882 108.800 0.012 0.000 2.552 17 G HA2 0.161 4.122 3.960 0.000 0.000 0.137 17 G HA3 0.161 4.122 3.960 0.000 0.000 0.137 17 G C -1.497 173.409 174.900 0.010 0.000 1.135 17 G CA -0.128 44.979 45.100 0.012 0.000 1.047 17 G HN 0.767 nan 8.290 nan 0.000 0.501 18 S N -0.640 115.072 115.700 0.021 0.000 2.564 18 S HA 0.723 5.193 4.470 0.000 0.000 0.274 18 S C -0.967 173.651 174.600 0.030 0.000 1.124 18 S CA -0.826 57.385 58.200 0.018 0.000 0.869 18 S CB 1.996 65.202 63.200 0.011 0.000 1.105 18 S HN 0.756 nan 8.310 nan 0.000 0.472 19 I N 1.861 122.447 120.570 0.026 0.000 2.395 19 I HA 0.464 4.634 4.170 0.000 0.000 0.289 19 I C 0.291 176.427 176.117 0.032 0.000 1.023 19 I CA -0.117 61.204 61.300 0.034 0.000 1.350 19 I CB 1.013 39.028 38.000 0.026 0.000 1.409 19 I HN 0.826 nan 8.210 nan 0.000 0.507 20 K N 7.221 127.646 120.400 0.042 0.000 2.579 20 K HA 0.555 4.875 4.320 0.000 0.000 0.250 20 K C -1.558 175.065 176.600 0.039 0.000 0.952 20 K CA -0.530 55.778 56.287 0.035 0.000 0.857 20 K CB 1.318 33.839 32.500 0.035 0.000 1.123 20 K HN 0.496 nan 8.250 nan 0.000 0.433 21 L N 2.734 123.974 121.223 0.029 0.000 2.295 21 L HA 0.417 4.757 4.340 0.000 0.000 0.285 21 L C -0.365 176.517 176.870 0.020 0.000 1.035 21 L CA -0.657 54.199 54.840 0.026 0.000 0.806 21 L CB 1.988 44.058 42.059 0.018 0.000 1.214 21 L HN 0.574 nan 8.230 nan 0.000 0.426 22 S N 2.289 118.000 115.700 0.019 0.000 2.472 22 S HA 0.331 4.801 4.470 0.000 0.000 0.303 22 S C 0.227 174.833 174.600 0.010 0.000 1.099 22 S CA -0.604 57.604 58.200 0.014 0.000 1.077 22 S CB 1.311 64.520 63.200 0.014 0.000 1.031 22 S HN 0.715 nan 8.310 nan 0.000 0.487 23 N N 0.661 119.366 118.700 0.009 0.000 2.740 23 N HA -0.139 4.602 4.740 0.000 0.000 0.248 23 N C -0.340 175.175 175.510 0.008 0.000 1.062 23 N CA 0.853 53.908 53.050 0.008 0.000 0.704 23 N CB -1.265 37.226 38.487 0.007 0.000 0.968 23 N HN 0.651 nan 8.380 nan 0.000 0.547 24 V N -2.518 117.400 119.914 0.006 0.000 2.612 24 V HA 0.726 4.846 4.120 0.000 0.000 0.301 24 V C 0.404 176.500 176.094 0.003 0.000 1.046 24 V CA -0.538 61.763 62.300 0.002 0.000 0.946 24 V CB 2.398 34.220 31.823 -0.002 0.000 1.003 24 V HN 0.117 nan 8.190 nan 0.000 0.459 25 K N 2.393 122.793 120.400 -0.000 0.000 2.501 25 K HA 0.759 5.079 4.320 0.000 0.000 0.252 25 K C -0.923 175.665 176.600 -0.021 0.000 0.934 25 K CA -0.275 56.013 56.287 0.001 0.000 0.797 25 K CB 2.389 34.901 32.500 0.021 0.000 1.270 25 K HN 1.170 nan 8.250 nan 0.000 0.431 26 S N -0.078 115.608 115.700 -0.023 0.000 2.607 26 S HA 0.748 5.218 4.470 0.000 0.000 0.273 26 S C -1.189 173.390 174.600 -0.035 0.000 1.148 26 S CA -0.805 57.370 58.200 -0.042 0.000 0.833 26 S CB 1.818 64.996 63.200 -0.038 0.000 1.130 26 S HN 0.180 nan 8.310 nan 0.000 0.470 27 V N 1.106 120.991 119.914 -0.049 0.000 2.760 27 V HA 0.495 4.616 4.120 0.000 0.000 0.309 27 V C -0.652 175.416 176.094 -0.044 0.000 1.077 27 V CA -0.819 61.457 62.300 -0.040 0.000 0.910 27 V CB 1.997 33.794 31.823 -0.043 0.000 1.008 27 V HN 0.869 nan 8.190 nan 0.000 0.424 28 V N 5.328 125.221 119.914 -0.034 0.000 2.432 28 V HA 0.256 4.377 4.120 0.000 0.000 0.271 28 V C 0.474 176.545 176.094 -0.039 0.000 1.046 28 V CA -0.419 61.860 62.300 -0.034 0.000 0.945 28 V CB 1.018 32.825 31.823 -0.026 0.000 0.992 28 V HN 1.087 nan 8.190 nan 0.000 0.471 29 N N 3.856 122.530 118.700 -0.043 0.000 2.431 29 N HA 0.116 4.856 4.740 0.000 0.000 0.289 29 N C 1.195 176.679 175.510 -0.043 0.000 1.277 29 N CA -0.073 52.949 53.050 -0.048 0.000 0.972 29 N CB 0.310 38.765 38.487 -0.052 0.000 1.143 29 N HN 0.465 nan 8.380 nan 0.000 0.578 30 S N -2.542 113.129 115.700 -0.047 0.000 2.603 30 S HA 0.064 4.534 4.470 0.000 0.000 0.220 30 S C 0.605 175.184 174.600 -0.035 0.000 0.967 30 S CA -0.087 58.086 58.200 -0.044 0.000 0.920 30 S CB -0.508 62.659 63.200 -0.054 0.000 0.773 30 S HN 0.467 nan 8.310 nan 0.000 0.529 31 S N 0.640 116.321 115.700 -0.032 0.000 2.575 31 S HA 0.512 4.982 4.470 0.000 0.000 0.237 31 S C 1.160 175.745 174.600 -0.024 0.000 0.975 31 S CA 0.053 58.237 58.200 -0.026 0.000 0.960 31 S CB 0.107 63.292 63.200 -0.025 0.000 0.822 31 S HN 0.957 nan 8.310 nan 0.000 0.472 32 G N 2.178 110.963 108.800 -0.025 0.000 2.179 32 G HA2 -0.266 3.694 3.960 0.000 0.000 0.257 32 G HA3 -0.266 3.694 3.960 0.000 0.000 0.257 32 G C -0.173 174.713 174.900 -0.023 0.000 1.010 32 G CA 0.249 45.336 45.100 -0.023 0.000 0.736 32 G HN 0.474 nan 8.290 nan 0.000 0.513 33 K N -0.818 119.566 120.400 -0.027 0.000 2.156 33 K HA 0.644 4.965 4.320 0.000 0.000 0.254 33 K C -0.463 176.119 176.600 -0.031 0.000 0.950 33 K CA -1.165 55.105 56.287 -0.027 0.000 0.849 33 K CB 2.018 34.501 32.500 -0.027 0.000 1.100 33 K HN 0.060 nan 8.250 nan 0.000 0.434 34 L N 3.650 124.856 121.223 -0.028 0.000 2.268 34 L HA 0.224 4.565 4.340 0.000 0.000 0.289 34 L C -1.125 175.720 176.870 -0.041 0.000 1.064 34 L CA -0.327 54.494 54.840 -0.032 0.000 0.824 34 L CB 0.958 43.003 42.059 -0.023 0.000 1.202 34 L HN 0.297 nan 8.230 nan 0.000 0.433 35 V N 6.624 126.501 119.914 -0.062 0.000 2.427 35 V HA 0.362 4.482 4.120 0.000 0.000 0.286 35 V C 0.580 176.597 176.094 -0.129 0.000 1.034 35 V CA -0.671 61.572 62.300 -0.095 0.000 0.893 35 V CB 1.517 33.270 31.823 -0.116 0.000 0.982 35 V HN 0.548 nan 8.190 nan 0.000 0.452 36 I N 4.589 125.067 120.570 -0.153 0.000 2.471 36 I HA 0.140 4.310 4.170 0.000 0.000 0.286 36 I C 1.261 177.177 176.117 -0.336 0.000 1.079 36 I CA 0.309 61.505 61.300 -0.173 0.000 1.398 36 I CB 1.498 39.418 38.000 -0.133 0.000 1.403 36 I HN 0.863 nan 8.210 nan 0.000 0.530 37 T N -0.023 114.394 114.554 -0.228 0.000 3.084 37 T HA 0.164 4.514 4.350 0.000 0.000 0.270 37 T C 0.482 175.264 174.700 0.137 0.000 1.008 37 T CA -0.445 61.519 62.100 -0.227 0.000 0.900 37 T CB -0.045 68.781 68.868 -0.069 0.000 1.084 37 T HN 0.566 nan 8.240 nan 0.000 0.538 38 S N 0.592 116.353 115.700 0.102 0.000 2.713 38 S HA 0.606 5.076 4.470 0.000 0.000 0.283 38 S C 0.809 175.541 174.600 0.220 0.000 1.161 38 S CA -1.146 57.145 58.200 0.151 0.000 0.999 38 S CB 1.898 65.133 63.200 0.059 0.000 1.039 38 S HN 0.079 nan 8.310 nan 0.000 0.548 39 R N 0.434 121.014 120.500 0.134 0.000 2.254 39 R HA 0.243 4.583 4.340 0.000 0.000 0.193 39 R C -0.098 176.215 176.300 0.022 0.000 0.929 39 R CA 0.248 56.399 56.100 0.086 0.000 1.038 39 R CB -0.324 29.980 30.300 0.005 0.000 1.009 39 R HN 0.656 nan 8.270 nan 0.000 0.512 40 N N 1.099 119.806 118.700 0.012 0.000 2.351 40 N HA -0.013 4.728 4.740 0.000 0.000 0.254 40 N C -0.005 175.499 175.510 -0.010 0.000 1.241 40 N CA 0.014 53.059 53.050 -0.008 0.000 0.883 40 N CB 1.323 39.807 38.487 -0.005 0.000 1.202 40 N HN 0.018 nan 8.380 nan 0.000 0.512 41 T N -0.015 114.531 114.554 -0.014 0.000 2.940 41 T HA 0.066 4.416 4.350 0.000 0.000 0.309 41 T C -0.002 174.688 174.700 -0.015 0.000 1.056 41 T CA 0.173 62.265 62.100 -0.014 0.000 1.137 41 T CB 1.299 70.155 68.868 -0.020 0.000 0.976 41 T HN 0.159 nan 8.240 nan 0.000 0.547 42 E N 2.703 122.907 120.200 0.005 0.000 2.222 42 E HA 0.494 4.844 4.350 0.000 0.000 0.267 42 E C -1.617 175.014 176.600 0.053 0.000 0.884 42 E CA -1.052 55.364 56.400 0.026 0.000 0.764 42 E CB 1.308 31.021 29.700 0.021 0.000 1.169 42 E HN 0.527 nan 8.360 nan 0.000 0.413 43 L N 4.195 125.481 121.223 0.105 0.000 2.305 43 L HA 0.477 4.817 4.340 0.000 0.000 0.284 43 L C -1.302 175.683 176.870 0.192 0.000 1.013 43 L CA -0.449 54.473 54.840 0.136 0.000 0.819 43 L CB 1.006 43.151 42.059 0.144 0.000 1.227 43 L HN 0.462 nan 8.230 nan 0.000 0.417 44 K N 5.889 126.366 120.400 0.129 0.000 2.244 44 K HA 0.557 4.877 4.320 0.000 0.000 0.260 44 K C -1.154 175.521 176.600 0.124 0.000 0.951 44 K CA -0.620 55.738 56.287 0.117 0.000 0.826 44 K CB 1.903 34.441 32.500 0.064 0.000 1.108 44 K HN 0.566 nan 8.250 nan 0.000 0.433 45 L N 5.191 126.503 121.223 0.147 0.000 2.262 45 L HA 0.347 4.687 4.340 0.000 0.000 0.288 45 L C -0.408 176.516 176.870 0.090 0.000 1.035 45 L CA -0.826 54.091 54.840 0.128 0.000 0.820 45 L CB 0.475 42.639 42.059 0.176 0.000 1.204 45 L HN 0.379 nan 8.230 nan 0.000 0.424 46 I N 1.960 122.572 120.570 0.071 0.000 2.488 46 I HA 0.244 4.414 4.170 0.000 0.000 0.299 46 I C 0.185 176.343 176.117 0.069 0.000 0.984 46 I CA -0.682 60.657 61.300 0.064 0.000 1.250 46 I CB 1.387 39.418 38.000 0.051 0.000 1.389 46 I HN 0.512 nan 8.210 nan 0.000 0.488 47 D N 3.179 123.634 120.400 0.092 0.000 2.466 47 D HA 0.117 4.757 4.640 0.000 0.000 0.262 47 D C 0.737 177.082 176.300 0.076 0.000 1.177 47 D CA -0.369 53.700 54.000 0.115 0.000 1.035 47 D CB 0.909 41.833 40.800 0.206 0.000 1.105 47 D HN 0.424 nan 8.370 nan 0.000 0.551 48 E N -0.751 119.452 120.200 0.005 0.000 2.204 48 E HA -0.095 4.255 4.350 0.000 0.000 0.195 48 E C 1.146 177.600 176.600 -0.243 0.000 0.990 48 E CA 1.023 57.315 56.400 -0.180 0.000 0.821 48 E CB -0.404 29.086 29.700 -0.349 0.000 0.750 48 E HN 0.556 nan 8.360 nan 0.000 0.477 49 F N -0.879 119.076 119.950 0.009 0.000 2.802 49 F HA 0.242 4.769 4.527 0.000 0.000 0.300 49 F C 1.803 177.608 175.800 0.007 0.000 1.168 49 F CA 0.716 58.721 58.000 0.007 0.000 1.433 49 F CB 0.005 39.009 39.000 0.006 0.000 1.115 49 F HN 0.162 nan 8.300 nan 0.000 0.582 50 G N 0.558 109.443 108.800 0.141 0.000 2.157 50 G HA2 -0.285 3.675 3.960 0.000 0.000 0.248 50 G HA3 -0.285 3.675 3.960 0.000 0.000 0.248 50 G C 0.367 175.322 174.900 0.091 0.000 0.979 50 G CA -0.506 44.648 45.100 0.091 0.000 0.650 50 G HN 0.358 nan 8.290 nan 0.000 0.529 51 R N 0.524 121.095 120.500 0.117 0.000 2.410 51 R HA 0.491 4.832 4.340 0.000 0.000 0.288 51 R C -0.118 176.220 176.300 0.063 0.000 1.051 51 R CA -0.118 56.028 56.100 0.077 0.000 1.021 51 R CB 0.695 31.033 30.300 0.065 0.000 1.032 51 R HN 0.123 nan 8.270 nan 0.000 0.481 52 T N 3.593 118.172 114.554 0.042 0.000 2.775 52 T HA 0.091 4.441 4.350 0.000 0.000 0.287 52 T C 0.891 175.608 174.700 0.028 0.000 0.909 52 T CA -0.058 62.063 62.100 0.036 0.000 1.081 52 T CB 0.473 69.354 68.868 0.023 0.000 0.891 52 T HN 0.420 nan 8.240 nan 0.000 0.544 53 K N 1.519 121.944 120.400 0.040 0.000 2.284 53 K HA 0.124 4.445 4.320 0.000 0.000 0.198 53 K C 0.733 177.342 176.600 0.014 0.000 1.048 53 K CA 0.532 56.838 56.287 0.032 0.000 0.987 53 K CB 0.474 33.006 32.500 0.053 0.000 0.800 53 K HN 0.426 nan 8.250 nan 0.000 0.486 54 E N 0.000 120.215 120.200 0.025 0.000 2.367 54 E HA 0.285 4.636 4.350 0.000 0.000 0.273 54 E C -1.447 175.105 176.600 -0.081 0.000 0.903 54 E CA -0.418 55.959 56.400 -0.038 0.000 0.764 54 E CB 2.331 32.114 29.700 0.138 0.000 1.252 54 E HN -0.176 nan 8.360 nan 0.000 0.446 55 S N 1.672 117.174 115.700 -0.330 0.000 2.668 55 S HA 0.609 5.079 4.470 0.000 0.000 0.277 55 S C -1.863 172.486 174.600 -0.419 0.000 1.170 55 S CA -0.505 57.568 58.200 -0.213 0.000 0.994 55 S CB 0.172 63.298 63.200 -0.122 0.000 1.051 55 S HN 0.398 nan 8.310 nan 0.000 0.484 56 Y N 1.762 122.085 120.300 0.038 0.000 2.536 56 Y HA 0.583 5.133 4.550 0.000 0.000 0.347 56 Y C -0.042 175.860 175.900 0.005 0.000 1.000 56 Y CA -1.127 57.001 58.100 0.047 0.000 1.051 56 Y CB 1.449 39.968 38.460 0.098 0.000 1.259 56 Y HN 0.459 nan 8.280 nan 0.000 0.468 57 K N 1.558 122.039 120.400 0.134 0.000 2.253 57 K HA 0.531 4.851 4.320 0.000 0.000 0.277 57 K C -1.423 175.098 176.600 -0.131 0.000 1.053 57 K CA -0.286 56.002 56.287 0.002 0.000 0.892 57 K CB 0.797 33.285 32.500 -0.019 0.000 1.102 57 K HN 0.449 nan 8.250 nan 0.000 0.469 58 V N 7.004 126.805 119.914 -0.188 0.000 2.370 58 V HA 0.360 4.480 4.120 0.000 0.000 0.279 58 V C -2.151 173.688 176.094 -0.426 0.000 1.029 58 V CA -2.162 59.887 62.300 -0.418 0.000 0.870 58 V CB 1.170 32.867 31.823 -0.209 0.000 0.984 58 V HN 0.719 nan 8.190 nan 0.000 0.451 59 P HA 0.171 nan 4.420 nan 0.000 0.275 59 P C -0.644 176.537 177.300 -0.199 0.000 1.228 59 P CA -0.432 62.416 63.100 -0.420 0.000 0.786 59 P CB 0.330 31.675 31.700 -0.592 0.000 0.927 60 Y N 2.044 122.241 120.300 -0.171 0.000 2.811 60 Y HA 0.180 4.730 4.550 0.000 0.000 0.334 60 Y C 1.711 177.566 175.900 -0.075 0.000 1.247 60 Y CA 2.180 60.223 58.100 -0.096 0.000 1.526 60 Y CB -0.244 38.178 38.460 -0.063 0.000 1.284 60 Y HN 0.819 nan 8.280 nan 0.000 0.586 61 G N 2.719 111.205 108.800 -0.523 0.000 2.241 61 G HA2 -0.262 3.698 3.960 0.000 0.000 0.244 61 G HA3 -0.262 3.698 3.960 0.000 0.000 0.244 61 G C 0.376 175.210 174.900 -0.110 0.000 0.998 61 G CA 0.017 44.936 45.100 -0.301 0.000 0.621 61 G HN 1.378 nan 8.290 nan 0.000 0.519 62 A N -0.147 122.632 122.820 -0.068 0.000 2.507 62 A HA 0.566 4.887 4.320 0.000 0.000 0.235 62 A C 0.626 178.235 177.584 0.042 0.000 1.070 62 A CA 0.862 52.950 52.037 0.085 0.000 0.768 62 A CB 0.643 19.690 19.000 0.079 0.000 1.011 62 A HN 1.215 nan 8.150 nan 0.000 0.502 63 V N 2.617 122.587 119.914 0.093 0.000 2.427 63 V HA 0.352 4.472 4.120 0.000 0.000 0.286 63 V C 0.048 176.167 176.094 0.042 0.000 1.034 63 V CA -0.265 62.056 62.300 0.034 0.000 0.893 63 V CB 1.207 33.041 31.823 0.018 0.000 0.982 63 V HN 0.686 nan 8.190 nan 0.000 0.452 64 L N 3.613 124.844 121.223 0.013 0.000 2.307 64 L HA 0.519 4.859 4.340 0.000 0.000 0.284 64 L C 1.234 178.103 176.870 -0.002 0.000 1.023 64 L CA -0.388 54.459 54.840 0.012 0.000 0.810 64 L CB 1.784 43.845 42.059 0.003 0.000 1.231 64 L HN 0.782 nan 8.230 nan 0.000 0.423 65 A N 3.767 126.584 122.820 -0.004 0.000 1.930 65 A HA 0.061 4.381 4.320 0.000 0.000 0.215 65 A C 0.728 178.306 177.584 -0.010 0.000 1.176 65 A CA 1.088 53.117 52.037 -0.012 0.000 0.632 65 A CB 0.119 19.108 19.000 -0.018 0.000 0.819 65 A HN 0.686 nan 8.150 nan 0.000 0.445 66 K N -1.412 118.984 120.400 -0.006 0.000 2.477 66 K HA 0.512 4.833 4.320 0.000 0.000 0.255 66 K C 0.016 176.615 176.600 -0.002 0.000 0.952 66 K CA -0.345 55.939 56.287 -0.005 0.000 0.826 66 K CB 1.973 34.471 32.500 -0.004 0.000 1.331 66 K HN 0.209 nan 8.250 nan 0.000 0.437 67 G N 0.261 109.059 108.800 -0.003 0.000 2.588 67 G HA2 0.049 4.009 3.960 0.000 0.000 0.281 67 G HA3 0.049 4.009 3.960 0.000 0.000 0.281 67 G C -0.666 174.236 174.900 0.003 0.000 1.236 67 G CA -0.171 44.928 45.100 -0.001 0.000 0.969 67 G HN 0.654 nan 8.290 nan 0.000 0.504 68 D N -1.311 119.092 120.400 0.005 0.000 2.455 68 D HA 0.374 5.014 4.640 0.000 0.000 0.241 68 D C 1.463 177.768 176.300 0.007 0.000 1.138 68 D CA 1.834 55.839 54.000 0.009 0.000 0.877 68 D CB 0.463 41.267 40.800 0.008 0.000 1.187 68 D HN 0.963 nan 8.370 nan 0.000 0.451 69 G N 3.031 111.838 108.800 0.010 0.000 2.241 69 G HA2 -0.278 3.682 3.960 0.000 0.000 0.244 69 G HA3 -0.278 3.682 3.960 0.000 0.000 0.244 69 G C 0.368 175.271 174.900 0.005 0.000 0.998 69 G CA 0.231 45.336 45.100 0.008 0.000 0.621 69 G HN 0.608 nan 8.290 nan 0.000 0.519 70 E N 1.160 121.362 120.200 0.005 0.000 2.418 70 E HA 0.242 4.593 4.350 0.000 0.000 0.261 70 E C 0.302 176.904 176.600 0.002 0.000 1.070 70 E CA 0.032 56.433 56.400 0.001 0.000 0.931 70 E CB 0.302 30.002 29.700 0.000 0.000 0.954 70 E HN 0.323 nan 8.360 nan 0.000 0.439 71 Q N 1.050 120.848 119.800 -0.002 0.000 2.299 71 Q HA 0.328 4.668 4.340 0.000 0.000 0.246 71 Q C -0.201 175.798 176.000 -0.002 0.000 0.935 71 Q CA -0.318 55.483 55.803 -0.003 0.000 0.887 71 Q CB 1.549 30.282 28.738 -0.009 0.000 1.223 71 Q HN 0.398 nan 8.270 nan 0.000 0.439 72 V N -2.407 117.507 119.914 0.001 0.000 3.049 72 V HA 0.952 5.072 4.120 0.000 0.000 0.309 72 V C -0.944 175.152 176.094 0.002 0.000 1.148 72 V CA -1.223 61.078 62.300 0.001 0.000 0.990 72 V CB 1.813 33.639 31.823 0.005 0.000 1.039 72 V HN 0.804 nan 8.190 nan 0.000 0.430 73 A N 1.887 124.707 122.820 -0.000 0.000 2.312 73 A HA 0.893 5.213 4.320 0.000 0.000 0.328 73 A C 0.687 178.275 177.584 0.006 0.000 1.158 73 A CA -0.111 51.927 52.037 0.002 0.000 0.821 73 A CB 0.831 19.830 19.000 -0.002 0.000 1.170 73 A HN 2.222 nan 8.150 nan 0.000 0.490 74 G N -0.438 108.369 108.800 0.012 0.000 2.391 74 G HA2 0.473 4.433 3.960 0.000 0.000 0.234 74 G HA3 0.473 4.433 3.960 0.000 0.000 0.234 74 G C 1.235 176.140 174.900 0.008 0.000 1.284 74 G CA 0.529 45.639 45.100 0.017 0.000 0.873 74 G HN 2.309 nan 8.290 nan 0.000 0.549 75 G N 0.845 109.649 108.800 0.007 0.000 2.454 75 G HA2 -0.307 3.654 3.960 0.000 0.000 0.225 75 G HA3 -0.307 3.654 3.960 0.000 0.000 0.225 75 G C 0.648 175.539 174.900 -0.014 0.000 1.138 75 G CA 0.688 45.786 45.100 -0.002 0.000 0.667 75 G HN 1.077 nan 8.290 nan 0.000 0.512 76 E N 1.881 122.073 120.200 -0.014 0.000 2.653 76 E HA 0.265 4.615 4.350 0.000 0.000 0.264 76 E C -0.227 176.352 176.600 -0.036 0.000 0.949 76 E CA 0.852 57.239 56.400 -0.022 0.000 0.953 76 E CB 0.134 29.825 29.700 -0.015 0.000 0.925 76 E HN 0.245 nan 8.360 nan 0.000 0.475 77 T N 4.271 118.798 114.554 -0.046 0.000 2.743 77 T HA 0.189 4.539 4.350 0.000 0.000 0.293 77 T C 0.889 175.554 174.700 -0.057 0.000 0.945 77 T CA -0.380 61.680 62.100 -0.067 0.000 1.030 77 T CB 1.153 69.974 68.868 -0.078 0.000 0.912 77 T HN 0.484 nan 8.240 nan 0.000 0.483 78 V N 0.547 120.424 119.914 -0.063 0.000 3.661 78 V HA 0.778 4.898 4.120 0.000 0.000 0.271 78 V C 0.497 176.579 176.094 -0.019 0.000 1.315 78 V CA 0.143 62.420 62.300 -0.038 0.000 1.072 78 V CB -0.631 31.174 31.823 -0.029 0.000 0.830 78 V HN 0.913 nan 8.190 nan 0.000 0.443 79 A N 1.560 124.363 122.820 -0.028 0.000 2.594 79 A HA 0.781 5.101 4.320 0.000 0.000 0.296 79 A C -1.258 176.311 177.584 -0.025 0.000 1.061 79 A CA -0.115 51.947 52.037 0.043 0.000 0.689 79 A CB 1.403 20.498 19.000 0.159 0.000 1.280 79 A HN 0.806 nan 8.150 nan 0.000 0.406 80 N N -0.858 117.856 118.700 0.023 0.000 2.494 80 N HA 0.821 5.561 4.740 0.000 0.000 0.270 80 N C -0.957 174.595 175.510 0.069 0.000 1.285 80 N CA -0.410 52.526 53.050 -0.189 0.000 0.812 80 N CB 1.117 39.484 38.487 -0.201 0.000 1.557 80 N HN 1.442 nan 8.380 nan 0.000 0.487 81 W N -1.312 119.952 121.300 -0.060 0.000 2.989 81 W HA 0.497 5.157 4.660 0.000 0.000 0.344 81 W C -1.750 174.730 176.519 -0.066 0.000 1.233 81 W CA -0.789 56.522 57.345 -0.055 0.000 1.187 81 W CB 0.510 29.943 29.460 -0.045 0.000 1.443 81 W HN 0.465 nan 8.180 nan 0.000 0.573 82 D N 1.657 122.185 120.400 0.213 0.000 2.348 82 D HA 0.268 4.909 4.640 0.000 0.000 0.253 82 D C -1.444 174.942 176.300 0.142 0.000 1.161 82 D CA -1.891 52.153 54.000 0.073 0.000 0.876 82 D CB 1.945 42.789 40.800 0.074 0.000 1.160 82 D HN 0.086 nan 8.370 nan 0.000 0.459 83 P HA -0.079 nan 4.420 nan 0.000 0.216 83 P C 0.266 177.421 177.300 -0.242 0.000 1.153 83 P CA 1.200 64.153 63.100 -0.244 0.000 0.848 83 P CB 0.174 31.474 31.700 -0.667 0.000 0.787 84 H N -2.495 116.642 119.070 0.112 0.000 2.469 84 H HA 0.436 4.992 4.556 0.000 0.000 0.286 84 H C 0.009 175.384 175.328 0.079 0.000 1.106 84 H CA 0.194 56.293 56.048 0.085 0.000 1.055 84 H CB 0.043 29.840 29.762 0.057 0.000 1.618 84 H HN 0.002 nan 8.280 nan 0.000 0.559 85 T N 1.297 115.929 114.554 0.131 0.000 2.868 85 T HA 0.483 4.833 4.350 0.000 0.000 0.306 85 T C -0.943 173.822 174.700 0.108 0.000 1.224 85 T CA -0.687 61.480 62.100 0.112 0.000 1.012 85 T CB 2.684 71.609 68.868 0.095 0.000 1.221 85 T HN 0.279 nan 8.240 nan 0.000 0.499 86 M N 4.298 123.956 119.600 0.097 0.000 2.327 86 M HA 0.625 5.105 4.480 0.000 0.000 0.298 86 M C -2.862 173.509 176.300 0.118 0.000 1.065 86 M CA -1.899 53.469 55.300 0.113 0.000 0.916 86 M CB 2.675 35.325 32.600 0.085 0.000 1.630 86 M HN 0.234 nan 8.290 nan 0.000 0.442 87 P HA 0.297 nan 4.420 nan 0.000 0.285 87 P C -1.290 176.115 177.300 0.175 0.000 1.269 87 P CA -0.500 62.675 63.100 0.125 0.000 0.844 87 P CB 1.746 33.493 31.700 0.079 0.000 1.094 88 V N 4.009 123.980 119.914 0.094 0.000 2.364 88 V HA 0.278 4.398 4.120 0.000 0.000 0.272 88 V C 0.660 176.759 176.094 0.008 0.000 1.036 88 V CA -0.338 62.007 62.300 0.075 0.000 0.880 88 V CB 0.355 32.200 31.823 0.036 0.000 0.991 88 V HN 0.380 nan 8.190 nan 0.000 0.460 89 I N 3.580 124.177 120.570 0.046 0.000 2.412 89 I HA 0.309 4.480 4.170 0.000 0.000 0.296 89 I C 0.622 176.586 176.117 -0.255 0.000 0.987 89 I CA -0.283 60.974 61.300 -0.072 0.000 1.180 89 I CB 2.080 40.068 38.000 -0.020 0.000 1.340 89 I HN 0.508 nan 8.210 nan 0.000 0.455 90 T N 3.496 117.833 114.554 -0.361 0.000 2.907 90 T HA 0.143 4.493 4.350 0.000 0.000 0.298 90 T C 0.867 175.501 174.700 -0.110 0.000 1.017 90 T CA -0.074 61.730 62.100 -0.494 0.000 1.118 90 T CB 0.598 69.257 68.868 -0.349 0.000 0.948 90 T HN 0.681 nan 8.240 nan 0.000 0.531 91 E N 2.070 122.332 120.200 0.105 0.000 2.400 91 E HA 0.163 4.513 4.350 0.000 0.000 0.195 91 E C 0.546 177.202 176.600 0.094 0.000 1.012 91 E CA -0.010 56.469 56.400 0.131 0.000 0.875 91 E CB 0.418 30.242 29.700 0.206 0.000 0.859 91 E HN 0.553 nan 8.360 nan 0.000 0.498 92 V N -2.223 117.757 119.914 0.109 0.000 3.046 92 V HA 0.566 4.687 4.120 0.000 0.000 0.316 92 V C -0.123 175.982 176.094 0.018 0.000 1.104 92 V CA -1.128 61.212 62.300 0.066 0.000 1.006 92 V CB 2.083 33.962 31.823 0.092 0.000 1.058 92 V HN -0.164 nan 8.190 nan 0.000 0.440 93 S N 0.629 116.322 115.700 -0.011 0.000 2.646 93 S HA 0.968 5.438 4.470 0.000 0.000 0.276 93 S C 0.461 175.014 174.600 -0.079 0.000 1.222 93 S CA 0.446 58.606 58.200 -0.065 0.000 1.014 93 S CB 1.189 64.344 63.200 -0.075 0.000 0.991 93 S HN 1.840 nan 8.310 nan 0.000 0.533 94 G N 0.681 109.364 108.800 -0.195 0.000 2.470 94 G HA2 0.287 4.247 3.960 0.000 0.000 0.145 94 G HA3 0.287 4.247 3.960 0.000 0.000 0.145 94 G C -2.055 172.528 174.900 -0.528 0.000 1.223 94 G CA -0.738 44.228 45.100 -0.224 0.000 1.058 94 G HN 0.501 nan 8.290 nan 0.000 0.469 95 F N -0.037 119.927 119.950 0.023 0.000 2.578 95 F HA 0.638 5.165 4.527 0.000 0.000 0.311 95 F C 0.319 176.138 175.800 0.031 0.000 1.094 95 F CA -0.850 57.160 58.000 0.016 0.000 0.923 95 F CB 2.580 41.582 39.000 0.003 0.000 1.230 95 F HN 0.294 nan 8.300 nan 0.000 0.450 96 V N 3.144 123.182 119.914 0.206 0.000 2.530 96 V HA 0.399 4.519 4.120 0.000 0.000 0.282 96 V C -0.129 176.061 176.094 0.159 0.000 1.048 96 V CA -0.451 61.952 62.300 0.173 0.000 0.997 96 V CB 1.304 33.230 31.823 0.172 0.000 0.987 96 V HN 0.687 nan 8.190 nan 0.000 0.477 97 R N 4.465 125.072 120.500 0.179 0.000 2.422 97 R HA 0.394 4.734 4.340 0.000 0.000 0.307 97 R C -0.995 175.469 176.300 0.274 0.000 1.004 97 R CA -0.671 55.521 56.100 0.153 0.000 0.882 97 R CB 0.570 30.927 30.300 0.094 0.000 1.164 97 R HN 0.477 nan 8.270 nan 0.000 0.489 98 F N 1.881 121.841 119.950 0.017 0.000 2.629 98 F HA 0.107 4.634 4.527 0.000 0.000 0.369 98 F C 0.639 176.439 175.800 0.000 0.000 1.125 98 F CA 0.552 58.558 58.000 0.010 0.000 1.330 98 F CB 1.025 40.034 39.000 0.015 0.000 1.071 98 F HN 0.375 nan 8.300 nan 0.000 0.595 99 T N 2.563 117.189 114.554 0.121 0.000 3.071 99 T HA 0.284 4.634 4.350 0.000 0.000 0.311 99 T C -0.810 173.906 174.700 0.026 0.000 1.042 99 T CA -0.849 61.284 62.100 0.056 0.000 1.028 99 T CB 1.499 70.366 68.868 -0.001 0.000 1.068 99 T HN 0.496 nan 8.240 nan 0.000 0.451 100 D N 1.414 121.841 120.400 0.045 0.000 2.911 100 D HA -0.148 4.492 4.640 0.000 0.000 0.227 100 D C -0.206 176.107 176.300 0.022 0.000 1.164 100 D CA 1.080 55.105 54.000 0.041 0.000 0.782 100 D CB -0.919 39.916 40.800 0.057 0.000 1.094 100 D HN 0.550 nan 8.370 nan 0.000 0.425 101 M N 0.531 120.141 119.600 0.016 0.000 2.385 101 M HA 0.321 4.801 4.480 0.000 0.000 0.346 101 M C -0.625 175.692 176.300 0.030 0.000 1.180 101 M CA -0.605 54.682 55.300 -0.021 0.000 1.154 101 M CB 0.719 33.230 32.600 -0.149 0.000 1.251 101 M HN -0.139 nan 8.290 nan 0.000 0.430 102 I N 1.758 122.344 120.570 0.026 0.000 2.339 102 I HA 0.177 4.347 4.170 0.000 0.000 0.290 102 I C 0.165 176.299 176.117 0.028 0.000 0.994 102 I CA -0.504 60.818 61.300 0.036 0.000 1.191 102 I CB 1.294 39.314 38.000 0.032 0.000 1.343 102 I HN 0.419 nan 8.210 nan 0.000 0.458 103 D N 4.844 125.266 120.400 0.036 0.000 2.493 103 D HA 0.333 4.973 4.640 0.000 0.000 0.240 103 D C 1.317 177.631 176.300 0.023 0.000 1.142 103 D CA 1.775 55.793 54.000 0.030 0.000 0.872 103 D CB 0.585 41.407 40.800 0.037 0.000 1.173 103 D HN 0.824 nan 8.370 nan 0.000 0.467 104 G N 2.938 111.748 108.800 0.018 0.000 2.267 104 G HA2 -0.378 3.582 3.960 0.000 0.000 0.257 104 G HA3 -0.378 3.582 3.960 0.000 0.000 0.257 104 G C 1.037 175.945 174.900 0.013 0.000 0.998 104 G CA 0.832 45.940 45.100 0.015 0.000 0.620 104 G HN 0.584 nan 8.290 nan 0.000 0.529 105 Q N -0.053 119.756 119.800 0.015 0.000 2.388 105 Q HA 0.258 4.599 4.340 0.000 0.000 0.204 105 Q C 2.648 178.655 176.000 0.012 0.000 0.946 105 Q CA 2.861 58.672 55.803 0.014 0.000 0.880 105 Q CB 0.020 28.768 28.738 0.017 0.000 0.997 105 Q HN 0.828 nan 8.270 nan 0.000 0.552 106 T N -2.480 112.080 114.554 0.010 0.000 2.964 106 T HA 0.356 4.706 4.350 0.000 0.000 0.250 106 T C 0.916 175.614 174.700 -0.004 0.000 0.982 106 T CA 0.212 62.315 62.100 0.006 0.000 0.959 106 T CB -0.024 68.849 68.868 0.008 0.000 1.141 106 T HN 0.298 nan 8.240 nan 0.000 0.494 107 I N -0.728 119.838 120.570 -0.006 0.000 3.264 107 I HA 0.891 5.061 4.170 0.000 0.000 0.309 107 I C -1.471 174.648 176.117 0.002 0.000 1.099 107 I CA -1.117 60.175 61.300 -0.013 0.000 0.989 107 I CB 2.456 40.434 38.000 -0.036 0.000 1.250 107 I HN -0.112 nan 8.210 nan 0.000 0.478 108 T N 0.812 115.369 114.554 0.004 0.000 3.047 108 T HA 0.356 4.706 4.350 0.000 0.000 0.340 108 T C -0.924 173.786 174.700 0.017 0.000 1.421 108 T CA -0.757 61.351 62.100 0.013 0.000 1.090 108 T CB 1.692 70.567 68.868 0.011 0.000 1.292 108 T HN 0.464 nan 8.240 nan 0.000 0.480 109 R N 2.378 122.892 120.500 0.023 0.000 2.298 109 R HA 0.468 4.808 4.340 0.000 0.000 0.310 109 R C -0.151 176.161 176.300 0.021 0.000 1.068 109 R CA 0.018 56.133 56.100 0.026 0.000 0.957 109 R CB 0.717 31.035 30.300 0.030 0.000 1.003 109 R HN 0.678 nan 8.270 nan 0.000 0.454 110 Q N 0.311 120.123 119.800 0.021 0.000 2.495 110 Q HA 0.490 4.830 4.340 0.000 0.000 0.287 110 Q C -0.952 175.059 176.000 0.019 0.000 1.078 110 Q CA -0.773 55.040 55.803 0.018 0.000 0.793 110 Q CB 2.933 31.680 28.738 0.016 0.000 1.459 110 Q HN 0.378 nan 8.270 nan 0.000 0.422 111 T N 0.792 115.356 114.554 0.016 0.000 2.937 111 T HA 0.146 4.496 4.350 0.000 0.000 0.297 111 T C -0.825 173.885 174.700 0.015 0.000 0.991 111 T CA -0.486 61.624 62.100 0.016 0.000 0.990 111 T CB 0.964 69.841 68.868 0.015 0.000 0.991 111 T HN 0.506 nan 8.240 nan 0.000 0.440 112 D N 2.628 123.038 120.400 0.017 0.000 2.427 112 D HA 0.221 4.861 4.640 0.000 0.000 0.224 112 D C 1.540 177.850 176.300 0.016 0.000 1.157 112 D CA 0.919 54.929 54.000 0.017 0.000 0.828 112 D CB 0.072 40.885 40.800 0.022 0.000 0.974 112 D HN 0.946 nan 8.370 nan 0.000 0.498 113 E N -0.253 119.955 120.200 0.014 0.000 5.333 113 E HA -0.362 3.989 4.350 0.000 0.000 0.166 113 E C 1.688 178.295 176.600 0.013 0.000 1.305 113 E CA 2.229 58.636 56.400 0.012 0.000 2.018 113 E CB -2.070 27.636 29.700 0.010 0.000 1.888 113 E HN 0.551 nan 8.360 nan 0.000 0.334 114 L N -3.503 117.729 121.223 0.015 0.000 2.071 114 L HA 0.560 4.900 4.340 0.000 0.000 0.201 114 L C 3.162 180.042 176.870 0.017 0.000 1.076 114 L CA 1.998 56.847 54.840 0.016 0.000 0.755 114 L CB -0.549 41.522 42.059 0.019 0.000 0.915 114 L HN 0.622 nan 8.230 nan 0.000 0.445 115 T N -0.745 113.821 114.554 0.021 0.000 3.044 115 T HA 0.433 4.784 4.350 0.000 0.000 0.260 115 T C 1.006 175.720 174.700 0.022 0.000 1.019 115 T CA 0.318 62.431 62.100 0.021 0.000 0.921 115 T CB -0.026 68.858 68.868 0.026 0.000 1.053 115 T HN 0.368 nan 8.240 nan 0.000 0.533 116 G N 0.708 109.521 108.800 0.022 0.000 4.487 116 G HA2 0.545 4.505 3.960 0.000 0.000 0.339 116 G HA3 0.545 4.505 3.960 0.000 0.000 0.339 116 G C 1.072 175.984 174.900 0.020 0.000 1.482 116 G CA 0.395 45.508 45.100 0.022 0.000 1.069 116 G HN 0.517 nan 8.290 nan 0.000 0.515 117 L N -0.298 120.936 121.223 0.018 0.000 2.156 117 L HA 0.725 5.066 4.340 0.000 0.000 0.208 117 L C 1.510 178.392 176.870 0.019 0.000 1.095 117 L CA 1.979 56.829 54.840 0.017 0.000 0.770 117 L CB -1.106 40.961 42.059 0.015 0.000 0.914 117 L HN 1.074 nan 8.230 nan 0.000 0.439 118 S N -1.503 114.210 115.700 0.022 0.000 2.616 118 S HA 0.633 5.104 4.470 0.000 0.000 0.276 118 S C -0.278 174.341 174.600 0.032 0.000 1.159 118 S CA 0.223 58.439 58.200 0.027 0.000 1.000 118 S CB 0.866 64.082 63.200 0.027 0.000 1.117 118 S HN 0.449 nan 8.310 nan 0.000 0.464 119 S N 1.465 117.185 115.700 0.033 0.000 2.618 119 S HA 0.829 5.299 4.470 0.000 0.000 0.277 119 S C -1.163 173.458 174.600 0.035 0.000 1.138 119 S CA -0.572 57.649 58.200 0.036 0.000 0.844 119 S CB 1.291 64.509 63.200 0.030 0.000 1.127 119 S HN 0.683 nan 8.310 nan 0.000 0.474 120 L N 1.955 123.198 121.223 0.034 0.000 2.317 120 L HA 0.739 5.080 4.340 0.000 0.000 0.281 120 L C -1.081 175.788 176.870 -0.002 0.000 1.024 120 L CA -0.710 54.140 54.840 0.018 0.000 0.810 120 L CB 1.590 43.657 42.059 0.014 0.000 1.240 120 L HN 0.329 nan 8.230 nan 0.000 0.427 121 V N 3.390 123.302 119.914 -0.005 0.000 2.735 121 V HA 0.383 4.503 4.120 0.000 0.000 0.310 121 V C -0.121 175.965 176.094 -0.014 0.000 1.061 121 V CA -0.772 61.525 62.300 -0.006 0.000 0.913 121 V CB 2.568 34.394 31.823 0.005 0.000 1.005 121 V HN 0.362 nan 8.190 nan 0.000 0.428 122 V N 5.304 125.209 119.914 -0.014 0.000 2.530 122 V HA 0.306 4.426 4.120 0.000 0.000 0.282 122 V C 0.198 176.291 176.094 -0.002 0.000 1.048 122 V CA -0.296 61.996 62.300 -0.013 0.000 0.997 122 V CB 1.226 33.043 31.823 -0.009 0.000 0.987 122 V HN 0.591 nan 8.190 nan 0.000 0.477 123 L N 4.124 125.347 121.223 -0.000 0.000 2.397 123 L HA 0.298 4.639 4.340 0.000 0.000 0.271 123 L C 0.687 177.559 176.870 0.004 0.000 1.148 123 L CA -0.238 54.604 54.840 0.003 0.000 0.825 123 L CB 0.297 42.358 42.059 0.004 0.000 1.117 123 L HN 0.580 nan 8.230 nan 0.000 0.456 124 D N 0.841 121.243 120.400 0.004 0.000 2.363 124 D HA 0.010 4.650 4.640 0.000 0.000 0.240 124 D C 1.058 177.359 176.300 0.001 0.000 1.236 124 D CA 0.076 54.078 54.000 0.002 0.000 0.927 124 D CB 1.231 42.032 40.800 0.002 0.000 1.150 124 D HN 0.509 nan 8.370 nan 0.000 0.458 125 S N 0.375 116.074 115.700 -0.001 0.000 2.419 125 S HA -0.177 4.293 4.470 0.000 0.000 0.235 125 S C 1.745 176.344 174.600 -0.002 0.000 1.019 125 S CA 1.157 59.355 58.200 -0.003 0.000 0.982 125 S CB 0.002 63.197 63.200 -0.008 0.000 0.789 125 S HN 0.575 nan 8.310 nan 0.000 0.490 126 A N 1.877 124.696 122.820 -0.002 0.000 1.897 126 A HA -0.088 4.233 4.320 0.000 0.000 0.215 126 A C 1.921 179.505 177.584 0.001 0.000 1.181 126 A CA 1.116 53.153 52.037 -0.001 0.000 0.620 126 A CB -0.441 18.558 19.000 -0.001 0.000 0.821 126 A HN 0.562 nan 8.150 nan 0.000 0.443 127 E N -0.049 120.152 120.200 0.002 0.000 2.418 127 E HA -0.058 4.292 4.350 0.000 0.000 0.197 127 E C 0.507 177.110 176.600 0.004 0.000 1.026 127 E CA 0.069 56.471 56.400 0.003 0.000 0.862 127 E CB -0.030 29.672 29.700 0.004 0.000 0.799 127 E HN 0.497 nan 8.360 nan 0.000 0.518 128 R N 1.421 121.923 120.500 0.004 0.000 2.560 128 R HA 0.133 4.473 4.340 0.000 0.000 0.270 128 R C 0.900 177.202 176.300 0.005 0.000 1.074 128 R CA 0.021 56.124 56.100 0.005 0.000 1.140 128 R CB 0.640 30.944 30.300 0.006 0.000 1.073 128 R HN 0.066 nan 8.270 nan 0.000 0.527 129 T N -1.488 113.070 114.554 0.006 0.000 2.801 129 T HA 0.173 4.523 4.350 0.000 0.000 0.324 129 T C 1.489 176.191 174.700 0.005 0.000 1.088 129 T CA -0.115 61.988 62.100 0.006 0.000 0.975 129 T CB 0.455 69.328 68.868 0.007 0.000 1.316 129 T HN 0.576 nan 8.240 nan 0.000 0.533 130 A N 0.154 122.977 122.820 0.005 0.000 1.877 130 A HA 0.201 4.521 4.320 0.000 0.000 0.216 130 A C 2.361 179.948 177.584 0.005 0.000 1.186 130 A CA 1.555 53.595 52.037 0.004 0.000 0.620 130 A CB -1.565 17.437 19.000 0.004 0.000 0.822 130 A HN 1.082 nan 8.150 nan 0.000 0.443 131 G N -1.436 107.368 108.800 0.007 0.000 3.088 131 G HA2 0.319 4.279 3.960 0.000 0.000 0.212 131 G HA3 0.319 4.279 3.960 0.000 0.000 0.212 131 G C 1.069 175.975 174.900 0.011 0.000 1.173 131 G CA 0.903 46.008 45.100 0.009 0.000 0.779 131 G HN 0.641 nan 8.290 nan 0.000 0.540 132 G N 0.630 109.436 108.800 0.009 0.000 2.459 132 G HA2 0.152 4.112 3.960 0.000 0.000 0.213 132 G HA3 0.152 4.112 3.960 0.000 0.000 0.213 132 G C 1.817 176.723 174.900 0.010 0.000 1.155 132 G CA 1.264 46.370 45.100 0.011 0.000 0.811 132 G HN 0.592 nan 8.290 nan 0.000 0.534 133 K N 1.749 122.152 120.400 0.005 0.000 2.209 133 K HA -0.094 4.226 4.320 0.000 0.000 0.204 133 K C 1.946 178.546 176.600 0.000 0.000 1.048 133 K CA 1.979 58.266 56.287 0.001 0.000 0.940 133 K CB -0.721 31.778 32.500 -0.003 0.000 0.729 133 K HN 0.607 nan 8.250 nan 0.000 0.451 134 D N -0.504 119.899 120.400 0.005 0.000 2.289 134 D HA -0.016 4.624 4.640 0.000 0.000 0.207 134 D C 0.652 176.962 176.300 0.016 0.000 0.966 134 D CA 0.001 54.005 54.000 0.006 0.000 0.868 134 D CB -0.145 40.659 40.800 0.007 0.000 0.943 134 D HN 0.454 nan 8.370 nan 0.000 0.514 135 L N 0.642 121.879 121.223 0.024 0.000 2.418 135 L HA 0.329 4.669 4.340 0.000 0.000 0.265 135 L C 0.656 177.560 176.870 0.056 0.000 1.143 135 L CA -0.461 54.404 54.840 0.041 0.000 0.809 135 L CB 0.985 43.067 42.059 0.038 0.000 1.124 135 L HN -0.192 nan 8.230 nan 0.000 0.456 136 R N 2.655 123.217 120.500 0.103 0.000 2.443 136 R HA 0.297 4.637 4.340 0.000 0.000 0.287 136 R C -2.531 173.905 176.300 0.227 0.000 1.425 136 R CA -1.924 54.280 56.100 0.174 0.000 1.300 136 R CB 1.120 31.557 30.300 0.229 0.000 1.129 136 R HN 0.304 nan 8.270 nan 0.000 0.577 137 P HA 0.098 nan 4.420 nan 0.000 0.263 137 P C -0.767 176.573 177.300 0.066 0.000 1.195 137 P CA 0.215 63.350 63.100 0.058 0.000 0.762 137 P CB 1.036 32.742 31.700 0.010 0.000 0.799 138 A N 3.933 126.722 122.820 -0.052 0.000 2.610 138 A HA 0.625 4.945 4.320 0.000 0.000 0.291 138 A C -1.319 176.189 177.584 -0.127 0.000 1.086 138 A CA -0.787 51.157 52.037 -0.156 0.000 0.677 138 A CB 1.078 19.738 19.000 -0.566 0.000 1.278 138 A HN 0.417 nan 8.150 nan 0.000 0.414 139 L N 1.693 122.874 121.223 -0.069 0.000 2.277 139 L HA 0.445 4.785 4.340 0.000 0.000 0.284 139 L C 0.232 177.141 176.870 0.063 0.000 1.028 139 L CA -0.385 54.482 54.840 0.045 0.000 0.835 139 L CB 1.261 43.375 42.059 0.091 0.000 1.215 139 L HN 0.769 nan 8.230 nan 0.000 0.425 140 K N 3.439 123.865 120.400 0.043 0.000 2.144 140 K HA 0.464 4.784 4.320 0.000 0.000 0.270 140 K C -0.651 176.008 176.600 0.097 0.000 1.005 140 K CA -0.648 55.653 56.287 0.023 0.000 0.932 140 K CB 1.076 33.572 32.500 -0.007 0.000 1.021 140 K HN 0.382 nan 8.250 nan 0.000 0.462 141 I N 5.830 126.458 120.570 0.097 0.000 2.330 141 I HA 0.180 4.350 4.170 0.000 0.000 0.289 141 I C 0.030 176.210 176.117 0.106 0.000 1.001 141 I CA -0.677 60.698 61.300 0.125 0.000 1.193 141 I CB 0.792 38.885 38.000 0.154 0.000 1.345 141 I HN 0.422 nan 8.210 nan 0.000 0.461 142 V N 3.129 123.129 119.914 0.142 0.000 3.019 142 V HA 0.753 4.873 4.120 0.000 0.000 0.317 142 V C -0.338 175.895 176.094 0.233 0.000 1.094 142 V CA -0.847 61.536 62.300 0.139 0.000 1.000 142 V CB 2.083 33.968 31.823 0.102 0.000 1.060 142 V HN 0.696 nan 8.190 nan 0.000 0.443 143 D N 1.694 122.211 120.400 0.194 0.000 2.511 143 D HA 0.561 5.201 4.640 0.000 0.000 0.276 143 D C 1.312 177.781 176.300 0.282 0.000 1.220 143 D CA 0.011 54.177 54.000 0.276 0.000 1.077 143 D CB 0.831 41.721 40.800 0.150 0.000 1.126 143 D HN 0.798 nan 8.370 nan 0.000 0.583 144 A N -0.770 122.223 122.820 0.289 0.000 1.958 144 A HA -0.269 4.052 4.320 0.000 0.000 0.221 144 A C 1.813 179.325 177.584 -0.121 0.000 1.178 144 A CA 1.731 53.762 52.037 -0.009 0.000 0.642 144 A CB -0.971 18.091 19.000 0.105 0.000 0.816 144 A HN 0.631 nan 8.150 nan 0.000 0.453 145 Q N -1.378 118.408 119.800 -0.023 0.000 2.228 145 Q HA 0.337 4.677 4.340 0.000 0.000 0.211 145 Q C 1.018 176.999 176.000 -0.032 0.000 0.890 145 Q CA 0.222 56.003 55.803 -0.035 0.000 0.953 145 Q CB -0.045 28.689 28.738 -0.007 0.000 1.053 145 Q HN 0.842 nan 8.270 nan 0.000 0.471 146 G N 1.243 110.020 108.800 -0.038 0.000 2.186 146 G HA2 -0.269 3.691 3.960 0.000 0.000 0.266 146 G HA3 -0.269 3.691 3.960 0.000 0.000 0.266 146 G C 0.025 174.933 174.900 0.012 0.000 0.982 146 G CA 0.129 45.218 45.100 -0.018 0.000 0.670 146 G HN 0.340 nan 8.290 nan 0.000 0.533 147 N N 1.038 119.752 118.700 0.025 0.000 2.493 147 N HA 0.328 5.068 4.740 0.000 0.000 0.275 147 N C -0.228 175.307 175.510 0.041 0.000 1.186 147 N CA -0.465 52.602 53.050 0.027 0.000 0.978 147 N CB 0.594 39.096 38.487 0.025 0.000 1.184 147 N HN 0.116 nan 8.380 nan 0.000 0.487 148 D N 0.356 120.774 120.400 0.030 0.000 2.443 148 D HA 0.070 4.710 4.640 0.000 0.000 0.239 148 D C -0.137 176.185 176.300 0.037 0.000 1.136 148 D CA 0.220 54.239 54.000 0.030 0.000 0.879 148 D CB 0.854 41.663 40.800 0.016 0.000 1.195 148 D HN 0.012 nan 8.370 nan 0.000 0.443 149 V N 3.275 123.215 119.914 0.042 0.000 2.435 149 V HA 0.313 4.433 4.120 0.000 0.000 0.290 149 V C 0.442 176.553 176.094 0.028 0.000 1.030 149 V CA -0.770 61.556 62.300 0.044 0.000 0.881 149 V CB 1.321 33.180 31.823 0.060 0.000 0.983 149 V HN 0.290 nan 8.190 nan 0.000 0.445 150 L N 4.581 125.818 121.223 0.023 0.000 2.360 150 L HA 0.527 4.867 4.340 0.000 0.000 0.271 150 L C -0.224 176.655 176.870 0.016 0.000 1.057 150 L CA -0.842 54.005 54.840 0.012 0.000 0.803 150 L CB 1.153 43.218 42.059 0.011 0.000 1.207 150 L HN 0.355 nan 8.230 nan 0.000 0.445 151 I N 2.654 123.226 120.570 0.003 0.000 2.452 151 I HA 0.152 4.323 4.170 0.000 0.000 0.287 151 I C -1.949 174.179 176.117 0.019 0.000 1.079 151 I CA -2.077 59.231 61.300 0.012 0.000 1.387 151 I CB 0.278 38.272 38.000 -0.012 0.000 1.404 151 I HN 0.225 nan 8.210 nan 0.000 0.522 152 P HA 0.068 nan 4.420 nan 0.000 0.263 152 P C 0.911 178.223 177.300 0.020 0.000 1.175 152 P CA 0.792 63.906 63.100 0.024 0.000 0.761 152 P CB 0.514 32.231 31.700 0.029 0.000 0.794 153 G N 1.121 109.930 108.800 0.015 0.000 2.205 153 G HA2 -0.233 3.727 3.960 0.000 0.000 0.261 153 G HA3 -0.233 3.727 3.960 0.000 0.000 0.261 153 G C 0.416 175.322 174.900 0.010 0.000 0.980 153 G CA 0.646 45.754 45.100 0.013 0.000 0.632 153 G HN 0.885 nan 8.290 nan 0.000 0.533 154 T N -3.796 110.763 114.554 0.009 0.000 2.676 154 T HA 0.684 5.034 4.350 0.000 0.000 0.269 154 T C -0.050 174.653 174.700 0.005 0.000 0.952 154 T CA 0.560 62.663 62.100 0.005 0.000 1.040 154 T CB 2.246 71.115 68.868 0.002 0.000 1.352 154 T HN -0.036 nan 8.240 nan 0.000 0.554 155 D N -0.928 119.474 120.400 0.003 0.000 2.556 155 D HA 0.343 4.983 4.640 0.000 0.000 0.237 155 D C -0.149 176.151 176.300 0.000 0.000 1.296 155 D CA -0.245 53.757 54.000 0.003 0.000 0.807 155 D CB 0.150 40.953 40.800 0.004 0.000 1.084 155 D HN 0.500 nan 8.370 nan 0.000 0.510 156 M N 1.382 120.979 119.600 -0.005 0.000 2.185 156 M HA 0.351 4.831 4.480 0.000 0.000 0.357 156 M C -2.266 174.021 176.300 -0.021 0.000 1.260 156 M CA -1.640 53.654 55.300 -0.011 0.000 1.124 156 M CB 1.063 33.655 32.600 -0.015 0.000 1.600 156 M HN -0.216 nan 8.290 nan 0.000 0.467 157 P HA 0.093 nan 4.420 nan 0.000 0.271 157 P C -0.827 176.431 177.300 -0.070 0.000 1.226 157 P CA -0.104 62.980 63.100 -0.028 0.000 0.765 157 P CB 0.530 32.219 31.700 -0.019 0.000 0.835 158 A N 4.027 126.801 122.820 -0.076 0.000 2.505 158 A HA 0.142 4.462 4.320 0.000 0.000 0.271 158 A C 0.232 177.690 177.584 -0.209 0.000 1.112 158 A CA 0.427 52.363 52.037 -0.167 0.000 0.781 158 A CB -0.682 18.288 19.000 -0.051 0.000 1.059 158 A HN 0.587 nan 8.150 nan 0.000 0.508 159 Q N 2.888 122.461 119.800 -0.378 0.000 2.269 159 Q HA 0.457 4.797 4.340 0.000 0.000 0.263 159 Q C -2.090 173.594 176.000 -0.526 0.000 0.983 159 Q CA -0.469 55.105 55.803 -0.381 0.000 0.777 159 Q CB 1.069 29.557 28.738 -0.417 0.000 1.273 159 Q HN 0.696 nan 8.270 nan 0.000 0.440 160 Y N 3.677 123.864 120.300 -0.190 0.000 2.594 160 Y HA 0.311 4.861 4.550 0.000 0.000 0.342 160 Y C -0.411 175.414 175.900 -0.125 0.000 1.010 160 Y CA -0.459 57.587 58.100 -0.090 0.000 1.270 160 Y CB 0.349 38.797 38.460 -0.019 0.000 1.125 160 Y HN 0.519 nan 8.280 nan 0.000 0.513 161 F N 3.193 123.189 119.950 0.077 0.000 2.496 161 F HA 0.189 4.716 4.527 0.000 0.000 0.344 161 F C 0.248 176.078 175.800 0.049 0.000 1.155 161 F CA -0.144 57.880 58.000 0.041 0.000 1.302 161 F CB 0.408 39.414 39.000 0.010 0.000 1.159 161 F HN 0.201 nan 8.300 nan 0.000 0.595 162 L N 4.997 126.342 121.223 0.203 0.000 2.287 162 L HA 0.398 4.738 4.340 0.000 0.000 0.287 162 L C -2.058 174.865 176.870 0.088 0.000 1.022 162 L CA -2.104 52.800 54.840 0.107 0.000 0.814 162 L CB 1.252 43.330 42.059 0.032 0.000 1.217 162 L HN 0.384 nan 8.230 nan 0.000 0.420 163 P HA 0.072 nan 4.420 nan 0.000 0.272 163 P C 0.095 177.411 177.300 0.026 0.000 1.230 163 P CA -0.275 62.848 63.100 0.040 0.000 0.788 163 P CB 0.685 32.403 31.700 0.031 0.000 0.949 164 G N 1.293 110.102 108.800 0.016 0.000 2.321 164 G HA2 0.013 3.973 3.960 0.000 0.000 0.237 164 G HA3 0.013 3.973 3.960 0.000 0.000 0.237 164 G C 0.316 175.223 174.900 0.011 0.000 1.282 164 G CA -0.139 44.967 45.100 0.011 0.000 0.886 164 G HN 0.644 nan 8.290 nan 0.000 0.528 165 K N -0.651 119.754 120.400 0.010 0.000 3.553 165 K HA -0.183 4.138 4.320 0.000 0.000 0.303 165 K C 0.986 177.595 176.600 0.014 0.000 1.327 165 K CA 0.642 56.936 56.287 0.011 0.000 0.983 165 K CB -1.757 30.750 32.500 0.013 0.000 1.275 165 K HN 1.042 nan 8.250 nan 0.000 0.453 166 A N 1.349 124.177 122.820 0.013 0.000 2.498 166 A HA 0.395 4.715 4.320 0.000 0.000 0.239 166 A C 0.342 177.930 177.584 0.007 0.000 1.068 166 A CA 0.164 52.210 52.037 0.015 0.000 0.766 166 A CB 0.049 19.059 19.000 0.016 0.000 1.003 166 A HN 0.294 nan 8.150 nan 0.000 0.497 167 I N 2.982 123.560 120.570 0.014 0.000 2.328 167 I HA 0.184 4.354 4.170 0.000 0.000 0.287 167 I C -0.297 175.825 176.117 0.009 0.000 1.012 167 I CA -0.618 60.690 61.300 0.013 0.000 1.195 167 I CB 1.472 39.487 38.000 0.024 0.000 1.350 167 I HN 0.306 nan 8.210 nan 0.000 0.464 168 V N 6.539 126.450 119.914 -0.005 0.000 2.572 168 V HA -0.025 4.096 4.120 0.000 0.000 0.291 168 V C 1.017 177.132 176.094 0.035 0.000 1.039 168 V CA 0.165 62.462 62.300 -0.004 0.000 1.055 168 V CB 1.197 32.988 31.823 -0.054 0.000 0.969 168 V HN 0.831 nan 8.190 nan 0.000 0.482 169 Q N 3.693 123.519 119.800 0.043 0.000 2.282 169 Q HA 0.349 4.689 4.340 0.000 0.000 0.206 169 Q C -0.122 175.921 176.000 0.072 0.000 0.878 169 Q CA 0.177 56.010 55.803 0.049 0.000 0.944 169 Q CB 0.353 29.109 28.738 0.030 0.000 1.100 169 Q HN 0.749 nan 8.270 nan 0.000 0.509 170 L N -0.194 121.102 121.223 0.122 0.000 2.235 170 L HA 0.553 4.893 4.340 0.000 0.000 0.260 170 L C -0.318 176.685 176.870 0.223 0.000 1.025 170 L CA -1.216 53.714 54.840 0.148 0.000 0.836 170 L CB 1.563 43.714 42.059 0.153 0.000 1.395 170 L HN -0.083 nan 8.230 nan 0.000 0.443 171 E N 0.518 120.784 120.200 0.109 0.000 2.191 171 E HA 0.198 4.548 4.350 0.000 0.000 0.274 171 E C -1.379 175.062 176.600 -0.265 0.000 0.948 171 E CA -0.729 55.658 56.400 -0.021 0.000 0.802 171 E CB 1.928 31.605 29.700 -0.037 0.000 1.137 171 E HN 0.384 nan 8.360 nan 0.000 0.397 172 D N 0.135 120.012 120.400 -0.871 0.000 2.488 172 D HA 0.128 4.768 4.640 0.000 0.000 0.238 172 D C 1.128 177.194 176.300 -0.390 0.000 1.138 172 D CA 1.702 55.026 54.000 -1.127 0.000 0.873 172 D CB 0.471 40.410 40.800 -1.435 0.000 1.183 172 D HN 0.636 nan 8.370 nan 0.000 0.458 173 G N 2.032 110.717 108.800 -0.191 0.000 2.199 173 G HA2 -0.247 3.713 3.960 0.000 0.000 0.254 173 G HA3 -0.247 3.713 3.960 0.000 0.000 0.254 173 G C 0.539 175.499 174.900 0.101 0.000 0.982 173 G CA 0.276 45.353 45.100 -0.038 0.000 0.632 173 G HN 0.740 nan 8.290 nan 0.000 0.529 174 V N 1.153 121.107 119.914 0.067 0.000 2.999 174 V HA 0.457 4.577 4.120 0.000 0.000 0.307 174 V C 0.954 177.142 176.094 0.157 0.000 1.084 174 V CA 0.843 63.208 62.300 0.108 0.000 1.155 174 V CB 1.598 33.448 31.823 0.045 0.000 0.975 174 V HN 0.657 nan 8.190 nan 0.000 0.490 175 Q N 3.879 123.732 119.800 0.088 0.000 2.299 175 Q HA 0.605 4.945 4.340 0.000 0.000 0.246 175 Q C -0.811 175.065 176.000 -0.207 0.000 0.935 175 Q CA -0.519 55.132 55.803 -0.253 0.000 0.887 175 Q CB 1.350 29.922 28.738 -0.277 0.000 1.223 175 Q HN 0.757 nan 8.270 nan 0.000 0.439 176 I N -1.355 119.040 120.570 -0.292 0.000 3.006 176 I HA 0.599 4.769 4.170 0.000 0.000 0.306 176 I C -0.985 175.027 176.117 -0.175 0.000 1.250 176 I CA -0.714 60.484 61.300 -0.171 0.000 0.996 176 I CB 2.031 39.965 38.000 -0.109 0.000 1.261 176 I HN 0.459 nan 8.210 nan 0.000 0.442 177 S N 1.273 116.901 115.700 -0.119 0.000 2.648 177 S HA 0.779 5.249 4.470 0.000 0.000 0.305 177 S C -0.214 174.341 174.600 -0.075 0.000 1.094 177 S CA -0.126 58.017 58.200 -0.096 0.000 0.983 177 S CB 1.134 64.287 63.200 -0.079 0.000 1.101 177 S HN 1.174 nan 8.310 nan 0.000 0.514 178 S N 1.502 117.170 115.700 -0.055 0.000 2.558 178 S HA 0.455 4.925 4.470 0.000 0.000 0.288 178 S C 1.297 175.865 174.600 -0.052 0.000 1.318 178 S CA 0.244 58.420 58.200 -0.040 0.000 1.056 178 S CB 0.112 63.301 63.200 -0.018 0.000 0.853 178 S HN 2.108 nan 8.310 nan 0.000 0.505 179 G N 1.571 110.334 108.800 -0.062 0.000 2.241 179 G HA2 -0.207 3.753 3.960 0.000 0.000 0.244 179 G HA3 -0.207 3.753 3.960 0.000 0.000 0.244 179 G C -0.301 174.549 174.900 -0.083 0.000 0.998 179 G CA 0.080 45.135 45.100 -0.075 0.000 0.621 179 G HN 0.774 nan 8.290 nan 0.000 0.519 180 D N 1.434 121.785 120.400 -0.083 0.000 2.372 180 D HA 0.485 5.126 4.640 0.000 0.000 0.243 180 D C 0.675 176.925 176.300 -0.085 0.000 1.121 180 D CA 0.560 54.514 54.000 -0.077 0.000 0.898 180 D CB 0.876 41.632 40.800 -0.074 0.000 1.202 180 D HN 0.077 nan 8.370 nan 0.000 0.428 181 T N 2.339 116.857 114.554 -0.060 0.000 2.814 181 T HA 0.162 4.512 4.350 0.000 0.000 0.297 181 T C 1.570 176.241 174.700 -0.047 0.000 0.956 181 T CA -0.266 61.805 62.100 -0.048 0.000 1.123 181 T CB 0.508 69.364 68.868 -0.021 0.000 0.902 181 T HN 0.185 nan 8.240 nan 0.000 0.528 182 L N 1.927 123.109 121.223 -0.067 0.000 2.253 182 L HA 0.460 4.800 4.340 0.000 0.000 0.205 182 L C 1.182 178.044 176.870 -0.013 0.000 1.078 182 L CA 0.220 55.027 54.840 -0.054 0.000 0.805 182 L CB -0.111 41.873 42.059 -0.124 0.000 0.963 182 L HN 0.692 nan 8.230 nan 0.000 0.459 183 A N -0.394 122.422 122.820 -0.007 0.000 2.536 183 A HA 0.734 5.054 4.320 0.000 0.000 0.293 183 A C -1.264 176.335 177.584 0.025 0.000 1.119 183 A CA -0.660 51.382 52.037 0.010 0.000 0.654 183 A CB 1.291 20.294 19.000 0.004 0.000 1.291 183 A HN 0.031 nan 8.150 nan 0.000 0.439 184 R N -0.234 120.284 120.500 0.031 0.000 2.628 184 R HA 0.634 4.974 4.340 0.000 0.000 0.288 184 R C -1.504 174.822 176.300 0.044 0.000 0.980 184 R CA -0.550 55.577 56.100 0.045 0.000 0.891 184 R CB 2.030 32.359 30.300 0.047 0.000 1.188 184 R HN 0.586 nan 8.270 nan 0.000 0.450 185 I N 3.987 124.588 120.570 0.052 0.000 2.307 185 I HA 0.278 4.448 4.170 0.000 0.000 0.289 185 I C -2.154 173.996 176.117 0.055 0.000 1.021 185 I CA -2.372 58.955 61.300 0.046 0.000 1.224 185 I CB 1.671 39.694 38.000 0.039 0.000 1.376 185 I HN 0.200 nan 8.210 nan 0.000 0.470 186 P HA 0.078 nan 4.420 nan 0.000 0.271 186 P C -0.982 176.355 177.300 0.060 0.000 1.216 186 P CA -0.481 62.657 63.100 0.064 0.000 0.776 186 P CB 0.430 32.159 31.700 0.049 0.000 0.881 187 Q N 0.643 120.492 119.800 0.081 0.000 2.443 187 Q HA 0.255 4.595 4.340 0.000 0.000 0.232 187 Q C -0.410 175.616 176.000 0.043 0.000 1.026 187 Q CA -0.464 55.381 55.803 0.070 0.000 0.924 187 Q CB 0.282 29.082 28.738 0.103 0.000 1.256 187 Q HN 0.237 nan 8.270 nan 0.000 0.519 188 E N 0.683 120.902 120.200 0.033 0.000 2.229 188 E HA 0.304 4.654 4.350 0.000 0.000 0.283 188 E C -1.227 175.382 176.600 0.015 0.000 1.030 188 E CA 0.080 56.492 56.400 0.019 0.000 0.836 188 E CB 1.359 31.067 29.700 0.015 0.000 1.068 188 E HN 0.608 nan 8.360 nan 0.000 0.401 189 S N 0.000 115.703 115.700 0.006 0.000 2.498 189 S HA 0.000 4.470 4.470 0.000 0.000 0.327 189 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 189 S CB 0.000 63.191 63.200 -0.015 0.000 0.593 189 S HN 0.000 nan 8.310 nan 0.000 0.517