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 1usn_1_A DATA FIRST_RESID 83 DATA SEQUENCE FRTFPGIPKW RKTHLTYRIV NYTPDLPKDA VDSAVEKALK VWEEVTPLTF DATA SEQUENCE SRLYEGEADI MISFAVREHG DFYPFDGPGN VLAHAYAPGP GINGDAHFDD DATA SEQUENCE DEQWTKDTTG TNLFLVAAHE IGHSLGLFHS ANTEALMYPL YHSLTDLTRF DATA SEQUENCE RLSQDDINGI QSLYG 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 83 F HA 0.000 nan 4.527 nan 0.000 0.279 83 F C 0.000 175.823 175.800 0.038 0.000 0.967 83 F CA 0.000 58.026 58.000 0.044 0.000 1.383 83 F CB 0.000 39.025 39.000 0.041 0.000 1.145 84 R N 0.640 121.268 120.500 0.214 0.000 2.771 84 R HA 0.743 5.083 4.340 0.000 0.000 0.274 84 R C -1.015 175.395 176.300 0.184 0.000 0.987 84 R CA -0.613 55.553 56.100 0.111 0.000 0.908 84 R CB 2.473 32.838 30.300 0.109 0.000 1.213 84 R HN 0.994 nan 8.270 nan 0.000 0.468 85 T N -1.639 112.985 114.554 0.118 0.000 2.938 85 T HA 0.588 4.938 4.350 0.000 0.000 0.285 85 T C -0.069 174.597 174.700 -0.056 0.000 1.028 85 T CA -0.588 61.547 62.100 0.057 0.000 1.005 85 T CB 0.693 69.626 68.868 0.109 0.000 1.157 85 T HN 0.205 nan 8.240 nan 0.000 0.550 86 F N 1.444 121.397 119.950 0.004 0.000 2.410 86 F HA 0.441 4.968 4.527 0.000 0.000 0.334 86 F C -1.874 173.856 175.800 -0.117 0.000 1.134 86 F CA -2.114 55.808 58.000 -0.131 0.000 1.227 86 F CB -0.057 38.851 39.000 -0.153 0.000 1.194 86 F HN 0.375 nan 8.300 nan 0.000 0.571 87 P HA 0.128 nan 4.420 nan 0.000 0.261 87 P C 0.555 177.854 177.300 -0.002 0.000 1.183 87 P CA 1.091 64.189 63.100 -0.004 0.000 0.761 87 P CB 0.273 31.950 31.700 -0.039 0.000 0.785 88 G N 3.586 112.380 108.800 -0.010 0.000 2.176 88 G HA2 -0.309 3.651 3.960 0.000 0.000 0.253 88 G HA3 -0.309 3.651 3.960 0.000 0.000 0.253 88 G C 0.472 175.361 174.900 -0.018 0.000 0.979 88 G CA -0.114 44.973 45.100 -0.020 0.000 0.641 88 G HN 0.627 nan 8.290 nan 0.000 0.530 89 I N 0.142 120.714 120.570 0.002 0.000 7.063 89 I HA -0.166 4.004 4.170 0.000 0.000 0.126 89 I C -1.235 174.863 176.117 -0.031 0.000 1.739 89 I CA 0.328 61.630 61.300 0.003 0.000 2.259 89 I CB -1.517 36.476 38.000 -0.010 0.000 3.408 89 I HN 0.308 nan 8.210 nan 0.000 0.232 90 P HA 0.274 nan 4.420 nan 0.000 0.268 90 P C -0.369 176.855 177.300 -0.126 0.000 1.205 90 P CA 0.258 63.291 63.100 -0.111 0.000 0.771 90 P CB 0.994 32.594 31.700 -0.168 0.000 0.858 91 K N 0.337 120.639 120.400 -0.164 0.000 2.579 91 K HA 0.440 4.760 4.320 0.000 0.000 0.284 91 K C -1.392 175.152 176.600 -0.093 0.000 0.990 91 K CA -1.087 55.127 56.287 -0.122 0.000 0.880 91 K CB 0.586 33.011 32.500 -0.127 0.000 1.488 91 K HN 0.192 nan 8.250 nan 0.000 0.425 92 W N 1.405 122.839 121.300 0.223 0.000 2.216 92 W HA 0.254 4.914 4.660 -0.000 0.000 0.326 92 W C 0.999 177.588 176.519 0.116 0.000 1.319 92 W CA -0.620 56.804 57.345 0.132 0.000 1.213 92 W CB 0.573 30.074 29.460 0.068 0.000 1.171 92 W HN 0.340 nan 8.180 nan 0.000 0.557 93 R N 2.488 123.158 120.500 0.283 0.000 2.388 93 R HA 0.090 4.430 4.340 0.000 0.000 0.247 93 R C -0.141 176.227 176.300 0.112 0.000 0.931 93 R CA 0.082 56.277 56.100 0.158 0.000 1.082 93 R CB -0.429 29.929 30.300 0.096 0.000 1.135 93 R HN 0.564 nan 8.270 nan 0.000 0.525 94 K N -1.681 118.775 120.400 0.093 0.000 2.482 94 K HA 0.335 4.655 4.320 0.000 0.000 0.257 94 K C 0.401 176.940 176.600 -0.102 0.000 0.969 94 K CA -0.638 55.617 56.287 -0.054 0.000 0.842 94 K CB 1.446 33.813 32.500 -0.222 0.000 1.359 94 K HN -0.165 nan 8.250 nan 0.000 0.441 95 T N -2.717 111.761 114.554 -0.126 0.000 3.037 95 T HA 0.012 4.362 4.350 0.000 0.000 0.252 95 T C 0.286 174.858 174.700 -0.213 0.000 1.073 95 T CA 0.474 62.499 62.100 -0.126 0.000 1.091 95 T CB -0.704 68.154 68.868 -0.016 0.000 0.935 95 T HN 0.804 nan 8.240 nan 0.000 0.488 96 H N 0.905 119.870 119.070 -0.175 0.000 2.661 96 H HA 0.709 5.265 4.556 -0.000 0.000 0.290 96 H C -0.704 174.496 175.328 -0.213 0.000 1.082 96 H CA -1.150 54.782 56.048 -0.193 0.000 1.234 96 H CB 0.013 29.708 29.762 -0.112 0.000 1.387 96 H HN 0.152 nan 8.280 nan 0.000 0.476 97 L N 3.062 124.100 121.223 -0.308 0.000 2.334 97 L HA 0.557 4.897 4.340 0.000 0.000 0.272 97 L C 0.363 177.220 176.870 -0.022 0.000 1.020 97 L CA -0.959 53.711 54.840 -0.284 0.000 0.812 97 L CB 2.100 43.877 42.059 -0.472 0.000 1.264 97 L HN 0.820 nan 8.230 nan 0.000 0.439 98 T N -1.710 112.834 114.554 -0.015 0.000 2.932 98 T HA 0.699 5.049 4.350 0.000 0.000 0.289 98 T C -0.876 173.900 174.700 0.127 0.000 1.039 98 T CA -0.647 61.493 62.100 0.066 0.000 1.024 98 T CB 1.786 70.642 68.868 -0.021 0.000 1.090 98 T HN 0.495 nan 8.240 nan 0.000 0.496 99 Y N -0.860 119.416 120.300 -0.040 0.000 2.581 99 Y HA 0.833 5.383 4.550 0.000 0.000 0.345 99 Y C -0.727 175.116 175.900 -0.096 0.000 1.036 99 Y CA -1.610 56.450 58.100 -0.067 0.000 1.042 99 Y CB 1.743 40.150 38.460 -0.090 0.000 1.289 99 Y HN 0.998 nan 8.280 nan 0.000 0.471 100 R N 3.204 123.672 120.500 -0.054 0.000 2.564 100 R HA 0.611 4.951 4.340 0.000 0.000 0.284 100 R C -2.033 174.255 176.300 -0.020 0.000 1.031 100 R CA -0.712 55.303 56.100 -0.141 0.000 0.904 100 R CB 1.482 31.721 30.300 -0.102 0.000 1.199 100 R HN 0.971 nan 8.270 nan 0.000 0.443 101 I N 5.870 126.409 120.570 -0.051 0.000 2.287 101 I HA 0.102 4.272 4.170 0.000 0.000 0.290 101 I C 1.291 177.369 176.117 -0.066 0.000 1.069 101 I CA -0.424 60.833 61.300 -0.071 0.000 1.237 101 I CB 1.710 39.627 38.000 -0.138 0.000 1.418 101 I HN 0.539 nan 8.210 nan 0.000 0.481 102 V N 5.623 125.528 119.914 -0.016 0.000 2.358 102 V HA -0.179 3.941 4.120 0.000 0.000 0.246 102 V C 0.611 176.748 176.094 0.073 0.000 1.047 102 V CA 1.575 63.899 62.300 0.041 0.000 1.035 102 V CB -0.982 30.878 31.823 0.061 0.000 0.658 102 V HN 0.989 nan 8.190 nan 0.000 0.452 103 N N -2.371 116.358 118.700 0.049 0.000 2.934 103 N HA 0.380 5.120 4.740 0.000 0.000 0.253 103 N C -1.579 173.933 175.510 0.004 0.000 1.466 103 N CA -0.906 52.219 53.050 0.125 0.000 0.858 103 N CB 1.132 39.715 38.487 0.160 0.000 1.459 103 N HN 0.033 nan 8.380 nan 0.000 0.532 104 Y N -1.211 119.106 120.300 0.028 0.000 2.462 104 Y HA 0.547 5.096 4.550 -0.000 0.000 0.346 104 Y C 0.673 176.300 175.900 -0.456 0.000 0.976 104 Y CA -0.834 57.134 58.100 -0.220 0.000 1.044 104 Y CB 2.304 40.685 38.460 -0.131 0.000 1.230 104 Y HN 0.630 nan 8.280 nan 0.000 0.455 105 T N 3.327 117.375 114.554 -0.842 0.000 2.926 105 T HA 0.121 4.471 4.350 0.000 0.000 0.307 105 T C -1.700 172.873 174.700 -0.211 0.000 1.059 105 T CA -1.225 60.504 62.100 -0.617 0.000 1.122 105 T CB 0.617 69.006 68.868 -0.799 0.000 0.972 105 T HN 0.463 nan 8.240 nan 0.000 0.545 106 P HA 0.034 nan 4.420 nan 0.000 0.223 106 P C 0.832 178.117 177.300 -0.024 0.000 1.151 106 P CA 0.471 63.548 63.100 -0.038 0.000 0.787 106 P CB 0.179 31.874 31.700 -0.007 0.000 0.788 107 D N -0.812 119.582 120.400 -0.009 0.000 2.178 107 D HA -0.029 4.611 4.640 0.000 0.000 0.201 107 D C 0.938 177.252 176.300 0.023 0.000 0.980 107 D CA 1.066 55.083 54.000 0.029 0.000 0.842 107 D CB 0.020 40.882 40.800 0.104 0.000 0.948 107 D HN 0.231 nan 8.370 nan 0.000 0.472 108 L N -0.604 120.620 121.223 0.002 0.000 2.341 108 L HA 0.412 4.752 4.340 0.000 0.000 0.254 108 L C -2.407 174.454 176.870 -0.014 0.000 1.040 108 L CA -2.178 52.666 54.840 0.007 0.000 0.837 108 L CB 2.145 44.221 42.059 0.028 0.000 1.425 108 L HN -0.312 nan 8.230 nan 0.000 0.414 109 P HA 0.205 nan 4.420 nan 0.000 0.274 109 P C -0.227 177.053 177.300 -0.034 0.000 1.237 109 P CA -0.457 62.624 63.100 -0.032 0.000 0.793 109 P CB 0.688 32.373 31.700 -0.024 0.000 0.977 110 K N 1.178 121.515 120.400 -0.106 0.000 2.032 110 K HA -0.222 4.098 4.320 0.000 0.000 0.209 110 K C 1.435 178.034 176.600 -0.001 0.000 1.048 110 K CA 2.394 58.578 56.287 -0.170 0.000 0.927 110 K CB -0.575 31.602 32.500 -0.537 0.000 0.712 110 K HN 0.646 nan 8.250 nan 0.000 0.441 111 D N 1.043 121.432 120.400 -0.017 0.000 2.116 111 D HA -0.213 4.427 4.640 0.000 0.000 0.193 111 D C 1.831 178.160 176.300 0.048 0.000 0.998 111 D CA 1.474 55.488 54.000 0.023 0.000 0.836 111 D CB -0.278 40.524 40.800 0.004 0.000 0.951 111 D HN 0.163 nan 8.370 nan 0.000 0.449 112 A N 0.516 123.357 122.820 0.035 0.000 1.940 112 A HA -0.094 4.226 4.320 0.000 0.000 0.219 112 A C 2.476 180.096 177.584 0.060 0.000 1.176 112 A CA 1.926 53.987 52.037 0.039 0.000 0.631 112 A CB -1.122 17.896 19.000 0.030 0.000 0.814 112 A HN 0.318 nan 8.150 nan 0.000 0.446 113 V N 0.149 120.116 119.914 0.088 0.000 2.307 113 V HA -0.214 3.906 4.120 0.000 0.000 0.245 113 V C 1.876 178.041 176.094 0.117 0.000 1.045 113 V CA 2.916 65.277 62.300 0.101 0.000 1.024 113 V CB -0.764 31.122 31.823 0.104 0.000 0.651 113 V HN 0.509 nan 8.190 nan 0.000 0.449 114 D N 0.853 121.360 120.400 0.178 0.000 2.123 114 D HA -0.152 4.488 4.640 0.000 0.000 0.196 114 D C 2.527 178.888 176.300 0.102 0.000 0.992 114 D CA 2.056 56.155 54.000 0.165 0.000 0.833 114 D CB -0.402 40.513 40.800 0.192 0.000 0.954 114 D HN 0.728 nan 8.370 nan 0.000 0.455 115 S N 0.419 116.167 115.700 0.080 0.000 2.383 115 S HA -0.026 4.444 4.470 0.000 0.000 0.227 115 S C 2.180 176.810 174.600 0.051 0.000 1.026 115 S CA 1.182 59.413 58.200 0.053 0.000 0.981 115 S CB -0.293 62.927 63.200 0.033 0.000 0.818 115 S HN 0.216 nan 8.310 nan 0.000 0.472 116 A N 1.443 124.302 122.820 0.064 0.000 1.940 116 A HA 0.039 4.359 4.320 0.000 0.000 0.219 116 A C 2.413 180.065 177.584 0.113 0.000 1.176 116 A CA 1.806 53.916 52.037 0.121 0.000 0.631 116 A CB -1.118 17.937 19.000 0.091 0.000 0.814 116 A HN 0.483 nan 8.150 nan 0.000 0.446 117 V N -0.059 119.863 119.914 0.014 0.000 2.323 117 V HA -0.224 3.896 4.120 0.000 0.000 0.244 117 V C 2.393 178.430 176.094 -0.095 0.000 1.041 117 V CA 2.150 64.410 62.300 -0.067 0.000 1.025 117 V CB -0.812 30.958 31.823 -0.087 0.000 0.656 117 V HN 0.634 nan 8.190 nan 0.000 0.451 118 E N 0.060 120.240 120.200 -0.034 0.000 2.106 118 E HA -0.216 4.134 4.350 0.000 0.000 0.192 118 E C 2.274 178.876 176.600 0.003 0.000 0.984 118 E CA 1.079 57.458 56.400 -0.035 0.000 0.806 118 E CB -0.141 29.588 29.700 0.049 0.000 0.750 118 E HN 0.565 nan 8.360 nan 0.000 0.458 119 K N 0.631 121.066 120.400 0.059 0.000 2.057 119 K HA -0.090 4.230 4.320 0.000 0.000 0.206 119 K C 2.226 178.965 176.600 0.232 0.000 1.050 119 K CA 1.029 57.383 56.287 0.112 0.000 0.935 119 K CB -0.116 32.392 32.500 0.013 0.000 0.715 119 K HN 0.035 nan 8.250 nan 0.000 0.439 120 A N 1.467 124.414 122.820 0.211 0.000 1.902 120 A HA -0.126 4.194 4.320 0.000 0.000 0.217 120 A C 2.121 179.721 177.584 0.026 0.000 1.181 120 A CA 1.254 53.328 52.037 0.061 0.000 0.623 120 A CB -0.601 18.349 19.000 -0.082 0.000 0.818 120 A HN 0.149 nan 8.150 nan 0.000 0.443 121 L N -0.722 120.439 121.223 -0.104 0.000 2.093 121 L HA -0.147 4.193 4.340 0.000 0.000 0.208 121 L C 2.599 179.490 176.870 0.034 0.000 1.085 121 L CA 1.706 56.396 54.840 -0.250 0.000 0.755 121 L CB -0.379 41.278 42.059 -0.670 0.000 0.904 121 L HN 0.430 nan 8.230 nan 0.000 0.435 122 K N 0.310 120.753 120.400 0.072 0.000 2.097 122 K HA -0.146 4.174 4.320 0.000 0.000 0.205 122 K C 2.076 178.745 176.600 0.115 0.000 1.050 122 K CA 1.151 57.513 56.287 0.124 0.000 0.938 122 K CB 0.021 32.574 32.500 0.089 0.000 0.718 122 K HN 0.058 nan 8.250 nan 0.000 0.442 123 V N 0.468 120.425 119.914 0.072 0.000 2.278 123 V HA -0.290 3.830 4.120 0.000 0.000 0.251 123 V C 1.834 177.868 176.094 -0.100 0.000 1.062 123 V CA 2.338 64.607 62.300 -0.051 0.000 1.038 123 V CB -0.538 31.204 31.823 -0.136 0.000 0.646 123 V HN 0.484 nan 8.190 nan 0.000 0.447 124 W N -0.460 120.908 121.300 0.113 0.000 2.453 124 W HA -0.002 4.658 4.660 0.000 0.000 0.289 124 W C 2.471 179.083 176.519 0.154 0.000 1.215 124 W CA 0.813 58.233 57.345 0.125 0.000 1.297 124 W CB -0.193 29.337 29.460 0.115 0.000 1.113 124 W HN 0.193 nan 8.180 nan 0.000 0.551 125 E N 1.147 121.598 120.200 0.419 0.000 2.153 125 E HA -0.229 4.121 4.350 0.000 0.000 0.194 125 E C 1.629 178.316 176.600 0.145 0.000 0.988 125 E CA 1.311 57.865 56.400 0.258 0.000 0.811 125 E CB -0.024 29.849 29.700 0.289 0.000 0.746 125 E HN 0.387 nan 8.360 nan 0.000 0.466 126 E N -0.256 120.020 120.200 0.125 0.000 2.204 126 E HA -0.149 4.201 4.350 0.000 0.000 0.195 126 E C 1.734 178.374 176.600 0.067 0.000 0.990 126 E CA 1.362 57.807 56.400 0.074 0.000 0.821 126 E CB 0.252 29.980 29.700 0.047 0.000 0.750 126 E HN 0.289 nan 8.360 nan 0.000 0.477 127 V N -1.693 118.279 119.914 0.097 0.000 3.214 127 V HA 0.225 4.345 4.120 0.000 0.000 0.330 127 V C 0.177 176.348 176.094 0.128 0.000 1.403 127 V CA 0.042 62.399 62.300 0.095 0.000 1.143 127 V CB 0.046 31.920 31.823 0.085 0.000 1.098 127 V HN 0.098 nan 8.190 nan 0.000 0.463 128 T N -3.083 111.542 114.554 0.118 0.000 2.864 128 T HA 0.622 4.972 4.350 0.000 0.000 0.299 128 T C -2.623 172.095 174.700 0.030 0.000 1.166 128 T CA -1.081 61.075 62.100 0.094 0.000 1.007 128 T CB 1.887 70.792 68.868 0.062 0.000 1.219 128 T HN 0.039 nan 8.240 nan 0.000 0.506 129 P HA 0.296 nan 4.420 nan 0.000 0.255 129 P C 0.016 177.260 177.300 -0.092 0.000 1.301 129 P CA -0.252 62.839 63.100 -0.015 0.000 0.817 129 P CB -0.041 31.673 31.700 0.022 0.000 1.259 130 L N 0.388 121.499 121.223 -0.187 0.000 2.439 130 L HA 0.373 4.713 4.340 0.000 0.000 0.261 130 L C 0.886 177.494 176.870 -0.437 0.000 1.153 130 L CA -0.056 54.553 54.840 -0.386 0.000 0.808 130 L CB 0.643 42.349 42.059 -0.588 0.000 1.126 130 L HN -0.022 nan 8.230 nan 0.000 0.460 131 T N -1.807 112.419 114.554 -0.545 0.000 2.909 131 T HA 0.662 5.012 4.350 0.000 0.000 0.299 131 T C -0.808 173.521 174.700 -0.619 0.000 1.073 131 T CA -0.677 61.159 62.100 -0.440 0.000 0.999 131 T CB 1.456 70.238 68.868 -0.144 0.000 1.098 131 T HN 0.123 nan 8.240 nan 0.000 0.477 132 F N 1.522 121.483 119.950 0.018 0.000 2.508 132 F HA 0.758 5.285 4.527 -0.000 0.000 0.325 132 F C 0.722 176.613 175.800 0.152 0.000 1.090 132 F CA -0.598 57.440 58.000 0.063 0.000 0.945 132 F CB 2.379 41.390 39.000 0.019 0.000 1.156 132 F HN 0.921 nan 8.300 nan 0.000 0.463 133 S N 2.106 118.020 115.700 0.357 0.000 2.549 133 S HA 0.690 5.160 4.470 0.000 0.000 0.280 133 S C -1.052 173.513 174.600 -0.058 0.000 1.109 133 S CA -1.119 57.194 58.200 0.189 0.000 0.905 133 S CB 2.245 65.496 63.200 0.085 0.000 1.081 133 S HN 0.761 nan 8.310 nan 0.000 0.477 134 R N 1.391 121.692 120.500 -0.332 0.000 2.457 134 R HA 0.717 5.057 4.340 0.000 0.000 0.284 134 R C -1.161 174.818 176.300 -0.535 0.000 1.024 134 R CA -0.679 54.903 56.100 -0.864 0.000 1.025 134 R CB 0.577 30.330 30.300 -0.912 0.000 1.063 134 R HN 0.785 nan 8.270 nan 0.000 0.493 135 L N 3.503 124.368 121.223 -0.597 0.000 2.341 135 L HA 0.396 4.736 4.340 0.000 0.000 0.267 135 L C -0.613 175.973 176.870 -0.474 0.000 1.009 135 L CA -0.714 53.919 54.840 -0.346 0.000 0.819 135 L CB 1.946 43.899 42.059 -0.176 0.000 1.323 135 L HN 0.802 nan 8.230 nan 0.000 0.425 136 Y N -0.582 119.684 120.300 -0.057 0.000 2.471 136 Y HA 0.176 4.726 4.550 -0.000 0.000 0.249 136 Y C 0.268 176.165 175.900 -0.004 0.000 1.116 136 Y CA -0.532 57.554 58.100 -0.023 0.000 1.240 136 Y CB 0.881 39.335 38.460 -0.011 0.000 1.251 136 Y HN 0.561 nan 8.280 nan 0.000 0.527 137 E N -1.322 118.942 120.200 0.106 0.000 2.433 137 E HA 0.625 4.975 4.350 0.000 0.000 0.278 137 E C 0.048 176.669 176.600 0.035 0.000 0.976 137 E CA -0.900 55.541 56.400 0.069 0.000 0.793 137 E CB 2.097 31.840 29.700 0.071 0.000 1.311 137 E HN 0.072 nan 8.360 nan 0.000 0.460 138 G N 0.748 109.566 108.800 0.030 0.000 2.782 138 G HA2 -0.250 3.710 3.960 0.000 0.000 0.228 138 G HA3 -0.250 3.710 3.960 0.000 0.000 0.228 138 G C -0.820 174.089 174.900 0.015 0.000 1.372 138 G CA -0.073 45.039 45.100 0.021 0.000 0.862 138 G HN 0.807 nan 8.290 nan 0.000 0.547 139 E N 0.274 120.483 120.200 0.015 0.000 2.130 139 E HA 0.575 4.925 4.350 0.000 0.000 0.284 139 E C 0.684 177.292 176.600 0.012 0.000 1.018 139 E CA -0.041 56.370 56.400 0.018 0.000 0.817 139 E CB 0.632 30.345 29.700 0.022 0.000 1.078 139 E HN 1.048 nan 8.360 nan 0.000 0.396 140 A N 4.076 126.900 122.820 0.007 0.000 2.252 140 A HA 0.181 4.501 4.320 0.000 0.000 0.305 140 A C 0.650 178.244 177.584 0.017 0.000 1.097 140 A CA -0.484 51.551 52.037 -0.004 0.000 0.849 140 A CB 0.610 19.597 19.000 -0.022 0.000 1.142 140 A HN 0.825 nan 8.150 nan 0.000 0.499 141 D N -0.082 120.310 120.400 -0.014 0.000 2.097 141 D HA -0.068 4.572 4.640 0.000 0.000 0.195 141 D C 0.311 176.655 176.300 0.073 0.000 0.989 141 D CA 1.627 55.611 54.000 -0.027 0.000 0.827 141 D CB -0.065 40.544 40.800 -0.320 0.000 0.966 141 D HN 0.484 nan 8.370 nan 0.000 0.456 142 I N 2.014 122.613 120.570 0.048 0.000 2.330 142 I HA 0.110 4.280 4.170 0.000 0.000 0.286 142 I C -0.079 176.100 176.117 0.103 0.000 1.025 142 I CA -0.335 61.028 61.300 0.105 0.000 1.197 142 I CB 1.088 39.129 38.000 0.068 0.000 1.358 142 I HN -0.248 nan 8.210 nan 0.000 0.467 143 M N 7.267 126.929 119.600 0.104 0.000 2.108 143 M HA 0.468 4.948 4.480 0.000 0.000 0.354 143 M C -0.313 176.057 176.300 0.116 0.000 1.229 143 M CA -0.265 55.094 55.300 0.099 0.000 1.081 143 M CB 1.236 33.896 32.600 0.101 0.000 1.606 143 M HN 0.397 nan 8.290 nan 0.000 0.467 144 I N 2.828 123.456 120.570 0.097 0.000 2.359 144 I HA 0.462 4.632 4.170 0.000 0.000 0.294 144 I C 0.215 176.366 176.117 0.056 0.000 0.987 144 I CA -0.305 61.049 61.300 0.091 0.000 1.225 144 I CB 1.738 39.772 38.000 0.057 0.000 1.366 144 I HN 0.756 nan 8.210 nan 0.000 0.466 145 S N 4.984 120.716 115.700 0.052 0.000 2.570 145 S HA 0.646 5.116 4.470 0.000 0.000 0.270 145 S C -1.138 173.394 174.600 -0.114 0.000 1.149 145 S CA -0.842 57.375 58.200 0.027 0.000 0.837 145 S CB 1.456 64.714 63.200 0.097 0.000 1.124 145 S HN 0.283 nan 8.310 nan 0.000 0.465 146 F N 1.161 121.156 119.950 0.074 0.000 2.421 146 F HA 0.868 5.395 4.527 -0.000 0.000 0.337 146 F C 0.738 176.575 175.800 0.062 0.000 1.105 146 F CA 0.199 58.238 58.000 0.065 0.000 1.049 146 F CB 1.937 40.935 39.000 -0.004 0.000 1.139 146 F HN 1.119 nan 8.300 nan 0.000 0.479 147 A N 1.545 124.498 122.820 0.221 0.000 2.601 147 A HA 0.806 5.126 4.320 0.000 0.000 0.291 147 A C -1.546 176.184 177.584 0.243 0.000 1.075 147 A CA -0.731 51.408 52.037 0.170 0.000 0.671 147 A CB 1.393 20.383 19.000 -0.016 0.000 1.277 147 A HN 0.997 nan 8.150 nan 0.000 0.417 148 V N -0.913 119.157 119.914 0.259 0.000 2.823 148 V HA 0.879 4.999 4.120 0.000 0.000 0.312 148 V C 0.669 176.970 176.094 0.344 0.000 1.072 148 V CA -0.807 61.666 62.300 0.290 0.000 0.937 148 V CB 1.446 33.380 31.823 0.186 0.000 1.013 148 V HN 1.381 nan 8.190 nan 0.000 0.430 149 R N 0.706 121.430 120.500 0.374 0.000 3.657 149 R HA -0.270 4.071 4.340 0.000 0.000 0.533 149 R C 0.542 177.031 176.300 0.315 0.000 0.241 149 R CA 1.806 58.087 56.100 0.303 0.000 1.659 149 R CB -1.428 28.986 30.300 0.190 0.000 0.920 149 R HN 1.209 nan 8.270 nan 0.000 0.599 150 E N 3.528 123.837 120.200 0.182 0.000 2.344 150 E HA 0.036 4.386 4.350 0.000 0.000 0.270 150 E C 0.595 177.261 176.600 0.109 0.000 1.021 150 E CA 0.441 56.888 56.400 0.078 0.000 0.887 150 E CB 0.288 30.001 29.700 0.021 0.000 0.997 150 E HN 0.578 nan 8.360 nan 0.000 0.429 151 H N 2.775 121.823 119.070 -0.038 0.000 3.233 151 H HA 0.307 4.863 4.556 0.000 0.000 0.252 151 H C 0.551 175.818 175.328 -0.102 0.000 1.175 151 H CA -0.021 55.993 56.048 -0.057 0.000 1.018 151 H CB 0.196 29.922 29.762 -0.060 0.000 2.006 151 H HN 0.695 nan 8.280 nan 0.000 0.714 152 G N 1.566 110.203 108.800 -0.272 0.000 2.141 152 G HA2 -0.185 3.775 3.960 0.000 0.000 0.164 152 G HA3 -0.185 3.775 3.960 0.000 0.000 0.164 152 G C -0.697 174.014 174.900 -0.316 0.000 1.009 152 G CA 0.076 45.039 45.100 -0.228 0.000 0.677 152 G HN 0.800 nan 8.290 nan 0.000 0.508 153 D N -1.820 118.321 120.400 -0.432 0.000 2.759 153 D HA 0.592 5.232 4.640 0.000 0.000 0.321 153 D C 0.443 176.440 176.300 -0.504 0.000 1.267 153 D CA -1.220 52.492 54.000 -0.479 0.000 0.933 153 D CB -0.212 40.482 40.800 -0.177 0.000 1.431 153 D HN -0.131 nan 8.370 nan 0.000 0.504 154 F N -1.124 118.638 119.950 -0.313 0.000 2.699 154 F HA 0.177 4.704 4.527 -0.000 0.000 0.298 154 F C 0.108 175.487 175.800 -0.702 0.000 1.154 154 F CA 0.200 57.862 58.000 -0.562 0.000 1.457 154 F CB -0.439 38.075 39.000 -0.810 0.000 1.106 154 F HN 0.180 nan 8.300 nan 0.000 0.585 155 Y N 0.453 120.755 120.300 0.004 0.000 2.686 155 Y HA 0.412 4.962 4.550 0.000 0.000 0.331 155 Y C -2.448 173.452 175.900 0.001 0.000 0.996 155 Y CA -4.049 54.055 58.100 0.007 0.000 1.293 155 Y CB 0.102 38.502 38.460 -0.100 0.000 1.092 155 Y HN -0.184 nan 8.280 nan 0.000 0.524 156 P HA 0.043 nan 4.420 nan 0.000 0.271 156 P C -0.281 177.139 177.300 0.200 0.000 1.216 156 P CA -0.064 63.089 63.100 0.088 0.000 0.776 156 P CB 0.581 32.335 31.700 0.091 0.000 0.881 157 F N 1.740 121.894 119.950 0.340 0.000 2.485 157 F HA 0.078 4.605 4.527 0.000 0.000 0.327 157 F C 1.675 177.570 175.800 0.158 0.000 1.203 157 F CA 0.407 58.533 58.000 0.210 0.000 1.295 157 F CB -0.009 39.065 39.000 0.124 0.000 1.191 157 F HN 0.367 nan 8.300 nan 0.000 0.588 158 D N -0.744 119.868 120.400 0.352 0.000 2.538 158 D HA 0.345 4.985 4.640 0.000 0.000 0.231 158 D C 0.784 177.167 176.300 0.138 0.000 1.229 158 D CA 0.263 54.386 54.000 0.205 0.000 0.828 158 D CB -0.103 40.805 40.800 0.180 0.000 1.035 158 D HN 0.772 nan 8.370 nan 0.000 0.495 159 G N 0.976 109.856 108.800 0.134 0.000 2.698 159 G HA2 -0.222 3.738 3.960 0.000 0.000 0.233 159 G HA3 -0.222 3.738 3.960 0.000 0.000 0.233 159 G C -2.582 172.334 174.900 0.026 0.000 1.352 159 G CA -0.768 44.376 45.100 0.073 0.000 0.879 159 G HN 0.276 nan 8.290 nan 0.000 0.567 160 P HA 0.437 nan 4.420 nan 0.000 0.267 160 P C 0.857 178.129 177.300 -0.046 0.000 1.209 160 P CA 2.097 65.171 63.100 -0.043 0.000 0.763 160 P CB 0.591 32.266 31.700 -0.042 0.000 0.816 161 G N 2.857 111.607 108.800 -0.083 0.000 2.741 161 G HA2 -0.263 3.697 3.960 0.000 0.000 0.222 161 G HA3 -0.263 3.697 3.960 0.000 0.000 0.222 161 G C 0.296 175.164 174.900 -0.053 0.000 1.364 161 G CA 0.172 45.221 45.100 -0.086 0.000 0.866 161 G HN 0.834 nan 8.290 nan 0.000 0.555 162 N N -3.001 115.671 118.700 -0.047 0.000 1.584 162 N HA -0.287 4.453 4.740 0.000 0.000 0.165 162 N C 0.598 176.102 175.510 -0.009 0.000 0.759 162 N CA 1.728 54.772 53.050 -0.010 0.000 1.144 162 N CB -1.252 37.251 38.487 0.027 0.000 1.365 162 N HN 1.567 nan 8.380 nan 0.000 0.454 163 V N 2.206 122.151 119.914 0.052 0.000 2.585 163 V HA 0.063 4.183 4.120 0.000 0.000 0.296 163 V C 1.333 177.437 176.094 0.016 0.000 1.035 163 V CA 0.539 62.894 62.300 0.091 0.000 1.084 163 V CB 1.059 33.013 31.823 0.217 0.000 0.953 163 V HN 0.381 nan 8.190 nan 0.000 0.483 164 L N 3.934 125.158 121.223 0.001 0.000 2.575 164 L HA 0.608 4.948 4.340 0.000 0.000 0.228 164 L C 0.719 177.595 176.870 0.010 0.000 1.075 164 L CA 0.742 55.573 54.840 -0.015 0.000 0.867 164 L CB 0.167 42.231 42.059 0.009 0.000 1.097 164 L HN 0.778 nan 8.230 nan 0.000 0.485 165 A N -0.519 122.298 122.820 -0.004 0.000 2.515 165 A HA 0.592 4.912 4.320 0.000 0.000 0.292 165 A C -1.657 175.938 177.584 0.018 0.000 1.065 165 A CA -0.533 51.426 52.037 -0.131 0.000 0.641 165 A CB 0.902 19.748 19.000 -0.256 0.000 1.306 165 A HN 0.305 nan 8.150 nan 0.000 0.441 166 H N -1.070 118.011 119.070 0.018 0.000 3.123 166 H HA 0.774 5.330 4.556 -0.000 0.000 0.346 166 H C -0.965 174.202 175.328 -0.268 0.000 1.138 166 H CA -0.328 55.669 56.048 -0.084 0.000 1.273 166 H CB 1.265 30.958 29.762 -0.116 0.000 1.926 166 H HN 1.629 nan 8.280 nan 0.000 0.524 167 A N 2.983 125.721 122.820 -0.137 0.000 2.401 167 A HA 0.611 4.931 4.320 0.000 0.000 0.310 167 A C -1.881 175.474 177.584 -0.382 0.000 1.075 167 A CA -0.735 51.188 52.037 -0.190 0.000 0.746 167 A CB 1.499 20.485 19.000 -0.023 0.000 1.277 167 A HN 0.549 nan 8.150 nan 0.000 0.425 168 Y N 0.784 120.993 120.300 -0.151 0.000 2.387 168 Y HA 0.570 5.120 4.550 0.000 0.000 0.330 168 Y C 1.006 176.753 175.900 -0.255 0.000 1.133 168 Y CA 0.090 58.047 58.100 -0.238 0.000 1.152 168 Y CB 1.649 39.982 38.460 -0.211 0.000 1.215 168 Y HN 0.907 nan 8.280 nan 0.000 0.466 169 A N 3.728 126.341 122.820 -0.345 0.000 2.448 169 A HA 0.324 4.644 4.320 0.000 0.000 0.239 169 A C -2.446 174.922 177.584 -0.360 0.000 1.080 169 A CA -1.263 50.524 52.037 -0.416 0.000 0.779 169 A CB -0.614 17.838 19.000 -0.913 0.000 1.026 169 A HN 0.484 nan 8.150 nan 0.000 0.499 170 P HA 0.395 nan 4.420 nan 0.000 0.266 170 P C 0.452 177.239 177.300 -0.855 0.000 1.193 170 P CA 1.306 63.710 63.100 -1.161 0.000 0.770 170 P CB 0.523 31.300 31.700 -1.537 0.000 0.836 171 G N 1.577 109.841 108.800 -0.893 0.000 2.368 171 G HA2 0.234 4.194 3.960 0.000 0.000 0.302 171 G HA3 0.234 4.194 3.960 0.000 0.000 0.302 171 G C -3.349 171.476 174.900 -0.126 0.000 1.329 171 G CA -0.845 44.036 45.100 -0.365 0.000 0.935 171 G HN 0.428 nan 8.290 nan 0.000 0.590 172 P HA 0.532 nan 4.420 nan 0.000 0.276 172 P C 1.225 178.515 177.300 -0.016 0.000 1.252 172 P CA 1.441 64.552 63.100 0.018 0.000 0.802 172 P CB 1.116 32.819 31.700 0.006 0.000 1.035 173 G N 1.488 110.291 108.800 0.004 0.000 2.596 173 G HA2 -0.385 3.575 3.960 0.000 0.000 0.304 173 G HA3 -0.385 3.575 3.960 0.000 0.000 0.304 173 G C 1.015 175.885 174.900 -0.050 0.000 1.189 173 G CA 0.382 45.466 45.100 -0.028 0.000 0.986 173 G HN 0.568 nan 8.290 nan 0.000 0.548 174 I N 2.383 122.869 120.570 -0.140 0.000 2.493 174 I HA -0.024 4.146 4.170 0.000 0.000 0.254 174 I C 1.213 177.170 176.117 -0.268 0.000 1.160 174 I CA 0.895 62.043 61.300 -0.254 0.000 1.445 174 I CB -0.521 37.221 38.000 -0.430 0.000 1.086 174 I HN 0.522 nan 8.210 nan 0.000 0.433 175 N N 0.781 119.368 118.700 -0.189 0.000 2.294 175 N HA 0.086 4.826 4.740 0.000 0.000 0.248 175 N C 1.046 176.579 175.510 0.038 0.000 1.242 175 N CA 1.133 54.117 53.050 -0.110 0.000 0.848 175 N CB 0.227 38.613 38.487 -0.169 0.000 1.084 175 N HN 0.411 nan 8.380 nan 0.000 0.457 176 G N 0.587 109.437 108.800 0.083 0.000 2.328 176 G HA2 -0.313 3.647 3.960 0.000 0.000 0.256 176 G HA3 -0.313 3.647 3.960 0.000 0.000 0.256 176 G C -0.283 174.753 174.900 0.228 0.000 1.014 176 G CA 0.375 45.650 45.100 0.291 0.000 0.620 176 G HN 0.641 nan 8.290 nan 0.000 0.530 177 D N 1.224 121.717 120.400 0.155 0.000 2.399 177 D HA 0.573 5.213 4.640 0.000 0.000 0.241 177 D C 0.545 176.859 176.300 0.023 0.000 1.133 177 D CA 1.053 55.108 54.000 0.092 0.000 0.890 177 D CB 1.232 42.064 40.800 0.054 0.000 1.201 177 D HN 0.857 nan 8.370 nan 0.000 0.432 178 A N 2.319 125.121 122.820 -0.031 0.000 2.331 178 A HA 0.532 4.852 4.320 0.000 0.000 0.320 178 A C -0.988 176.510 177.584 -0.143 0.000 1.138 178 A CA -0.651 51.296 52.037 -0.151 0.000 0.790 178 A CB 0.601 19.517 19.000 -0.139 0.000 1.206 178 A HN 0.687 nan 8.150 nan 0.000 0.470 179 H N 0.874 119.840 119.070 -0.174 0.000 2.529 179 H HA 0.541 5.097 4.556 -0.000 0.000 0.348 179 H C -1.578 173.487 175.328 -0.439 0.000 1.079 179 H CA -0.505 55.462 56.048 -0.134 0.000 1.198 179 H CB 1.749 31.593 29.762 0.136 0.000 1.521 179 H HN 0.572 nan 8.280 nan 0.000 0.514 180 F N 1.098 120.909 119.950 -0.232 0.000 2.436 180 F HA 0.107 4.634 4.527 -0.000 0.000 0.340 180 F C 0.455 175.997 175.800 -0.430 0.000 1.113 180 F CA -0.989 56.751 58.000 -0.433 0.000 1.022 180 F CB 1.161 39.641 39.000 -0.866 0.000 1.128 180 F HN 0.522 nan 8.300 nan 0.000 0.466 181 D N 2.383 122.469 120.400 -0.523 0.000 2.346 181 D HA -0.026 4.614 4.640 0.000 0.000 0.260 181 D C 0.544 176.926 176.300 0.136 0.000 1.252 181 D CA 0.358 53.933 54.000 -0.709 0.000 0.895 181 D CB 0.607 40.855 40.800 -0.920 0.000 1.097 181 D HN 0.474 nan 8.370 nan 0.000 0.489 182 D N 2.351 122.873 120.400 0.204 0.000 2.349 182 D HA -0.063 4.577 4.640 0.000 0.000 0.224 182 D C 0.469 176.875 176.300 0.176 0.000 1.029 182 D CA 0.168 54.377 54.000 0.348 0.000 0.879 182 D CB 0.346 41.342 40.800 0.327 0.000 0.906 182 D HN 0.416 nan 8.370 nan 0.000 0.528 183 D N 0.311 120.758 120.400 0.079 0.000 2.363 183 D HA -0.034 4.606 4.640 0.000 0.000 0.220 183 D C 0.436 176.689 176.300 -0.078 0.000 0.994 183 D CA 0.529 54.537 54.000 0.012 0.000 0.890 183 D CB 0.424 41.236 40.800 0.021 0.000 0.906 183 D HN 0.276 nan 8.370 nan 0.000 0.530 184 E N 0.391 120.496 120.200 -0.158 0.000 2.280 184 E HA 0.214 4.564 4.350 0.000 0.000 0.264 184 E C -0.086 176.201 176.600 -0.522 0.000 1.064 184 E CA -0.549 55.597 56.400 -0.424 0.000 0.900 184 E CB 0.885 30.114 29.700 -0.785 0.000 1.123 184 E HN -0.116 nan 8.360 nan 0.000 0.418 185 Q N 1.204 120.688 119.800 -0.526 0.000 2.421 185 Q HA 0.173 4.513 4.340 0.000 0.000 0.242 185 Q C -1.562 174.159 176.000 -0.466 0.000 1.024 185 Q CA -0.266 55.320 55.803 -0.362 0.000 0.891 185 Q CB 0.129 28.747 28.738 -0.201 0.000 1.222 185 Q HN 0.316 nan 8.270 nan 0.000 0.483 186 W N 3.406 124.703 121.300 -0.004 0.000 2.356 186 W HA 0.317 4.977 4.660 0.000 0.000 0.311 186 W C 0.718 177.234 176.519 -0.005 0.000 1.328 186 W CA -0.218 57.130 57.345 0.005 0.000 1.251 186 W CB 0.672 30.140 29.460 0.013 0.000 1.280 186 W HN 0.583 nan 8.180 nan 0.000 0.524 187 T N -0.570 114.094 114.554 0.184 0.000 2.883 187 T HA 0.513 4.863 4.350 0.000 0.000 0.284 187 T C 0.265 175.046 174.700 0.136 0.000 1.041 187 T CA -1.090 61.077 62.100 0.111 0.000 1.007 187 T CB 1.880 70.773 68.868 0.043 0.000 1.220 187 T HN 0.441 nan 8.240 nan 0.000 0.552 188 K N 0.227 120.681 120.400 0.089 0.000 2.414 188 K HA 0.265 4.585 4.320 0.000 0.000 0.204 188 K C -0.638 175.996 176.600 0.056 0.000 1.026 188 K CA -0.484 55.849 56.287 0.077 0.000 1.108 188 K CB 0.370 32.898 32.500 0.047 0.000 0.855 188 K HN 0.515 nan 8.250 nan 0.000 0.517 189 D N 0.372 120.804 120.400 0.054 0.000 2.332 189 D HA 0.004 4.644 4.640 0.000 0.000 0.252 189 D C 0.802 177.130 176.300 0.047 0.000 1.050 189 D CA -0.077 53.946 54.000 0.037 0.000 0.970 189 D CB 1.863 42.676 40.800 0.022 0.000 1.141 189 D HN -0.188 nan 8.370 nan 0.000 0.485 190 T N -1.007 113.569 114.554 0.036 0.000 3.081 190 T HA 0.050 4.400 4.350 0.000 0.000 0.250 190 T C 0.071 174.790 174.700 0.031 0.000 1.100 190 T CA 0.458 62.584 62.100 0.042 0.000 1.038 190 T CB 0.058 68.949 68.868 0.038 0.000 0.962 190 T HN 0.224 nan 8.240 nan 0.000 0.516 191 T N 1.579 116.145 114.554 0.019 0.000 2.815 191 T HA 0.654 5.004 4.350 0.000 0.000 0.289 191 T C -0.066 174.632 174.700 -0.004 0.000 1.000 191 T CA -0.014 62.090 62.100 0.006 0.000 0.958 191 T CB 1.092 69.961 68.868 0.002 0.000 0.944 191 T HN 0.590 nan 8.240 nan 0.000 0.442 192 G N 2.024 110.815 108.800 -0.016 0.000 2.423 192 G HA2 -0.031 3.929 3.960 0.000 0.000 0.684 192 G HA3 -0.031 3.929 3.960 0.000 0.000 0.684 192 G C -0.433 174.440 174.900 -0.045 0.000 1.309 192 G CA -1.151 43.923 45.100 -0.045 0.000 0.950 192 G HN 0.610 nan 8.290 nan 0.000 0.587 193 T N 2.191 116.679 114.554 -0.110 0.000 2.961 193 T HA 0.208 4.558 4.350 0.000 0.000 0.270 193 T C 0.827 175.551 174.700 0.039 0.000 0.926 193 T CA 0.078 62.094 62.100 -0.139 0.000 1.112 193 T CB -0.213 68.385 68.868 -0.450 0.000 0.926 193 T HN 0.595 nan 8.240 nan 0.000 0.612 194 N N 3.237 122.021 118.700 0.139 0.000 2.458 194 N HA 0.051 4.791 4.740 0.000 0.000 0.270 194 N C 0.986 176.711 175.510 0.358 0.000 1.102 194 N CA -0.453 52.734 53.050 0.228 0.000 0.967 194 N CB 0.936 39.528 38.487 0.175 0.000 1.078 194 N HN 0.339 nan 8.380 nan 0.000 0.471 195 L N 6.330 127.781 121.223 0.380 0.000 2.017 195 L HA -0.071 4.269 4.340 0.000 0.000 0.208 195 L C 1.978 178.913 176.870 0.108 0.000 1.073 195 L CA 1.698 56.681 54.840 0.238 0.000 0.745 195 L CB -1.019 41.103 42.059 0.106 0.000 0.894 195 L HN 0.689 nan 8.230 nan 0.000 0.432 196 F N -0.494 119.469 119.950 0.023 0.000 2.095 196 F HA -0.274 4.253 4.527 0.000 0.000 0.298 196 F C 2.153 177.945 175.800 -0.013 0.000 1.104 196 F CA 2.061 60.038 58.000 -0.037 0.000 1.232 196 F CB -0.652 38.297 39.000 -0.085 0.000 0.987 196 F HN 0.173 nan 8.300 nan 0.000 0.475 197 L N 0.272 121.369 121.223 -0.210 0.000 1.989 197 L HA -0.177 4.163 4.340 0.000 0.000 0.211 197 L C 2.350 179.235 176.870 0.025 0.000 1.071 197 L CA 1.910 56.625 54.840 -0.209 0.000 0.749 197 L CB -1.030 41.094 42.059 0.108 0.000 0.890 197 L HN 0.117 nan 8.230 nan 0.000 0.431 198 V N -0.054 120.009 119.914 0.250 0.000 2.343 198 V HA -0.308 3.812 4.120 0.000 0.000 0.247 198 V C 2.759 179.011 176.094 0.263 0.000 1.051 198 V CA 1.691 64.234 62.300 0.405 0.000 1.036 198 V CB -1.349 30.801 31.823 0.546 0.000 0.654 198 V HN 0.620 nan 8.190 nan 0.000 0.451 199 A N -0.094 122.809 122.820 0.138 0.000 1.933 199 A HA -0.101 4.219 4.320 0.000 0.000 0.218 199 A C 2.414 179.993 177.584 -0.007 0.000 1.175 199 A CA 2.014 54.123 52.037 0.119 0.000 0.628 199 A CB -0.722 18.262 19.000 -0.027 0.000 0.814 199 A HN 0.576 nan 8.150 nan 0.000 0.444 200 A N -0.987 121.702 122.820 -0.217 0.000 1.933 200 A HA -0.157 4.163 4.320 0.000 0.000 0.218 200 A C 1.987 179.644 177.584 0.122 0.000 1.175 200 A CA 2.024 53.986 52.037 -0.126 0.000 0.628 200 A CB -0.828 17.828 19.000 -0.574 0.000 0.814 200 A HN 0.803 nan 8.150 nan 0.000 0.444 201 H N -0.310 118.692 119.070 -0.113 0.000 2.326 201 H HA -0.078 4.478 4.556 -0.000 0.000 0.301 201 H C 1.984 177.204 175.328 -0.180 0.000 1.081 201 H CA 1.781 57.676 56.048 -0.255 0.000 1.334 201 H CB 0.072 29.346 29.762 -0.815 0.000 1.385 201 H HN 0.372 nan 8.280 nan 0.000 0.504 202 E N 0.456 120.678 120.200 0.037 0.000 2.110 202 E HA -0.152 4.198 4.350 0.000 0.000 0.193 202 E C 2.460 179.043 176.600 -0.029 0.000 0.988 202 E CA 1.154 57.582 56.400 0.046 0.000 0.804 202 E CB -0.169 29.547 29.700 0.027 0.000 0.745 202 E HN 0.629 nan 8.360 nan 0.000 0.458 203 I N 0.821 121.366 120.570 -0.041 0.000 2.493 203 I HA -0.161 4.010 4.170 0.000 0.000 0.254 203 I C 2.434 178.329 176.117 -0.370 0.000 1.160 203 I CA 0.983 62.204 61.300 -0.131 0.000 1.445 203 I CB -0.447 37.498 38.000 -0.092 0.000 1.086 203 I HN 0.095 nan 8.210 nan 0.000 0.433 204 G N 0.403 108.915 108.800 -0.480 0.000 2.459 204 G HA2 -0.263 3.697 3.960 0.000 0.000 0.217 204 G HA3 -0.263 3.697 3.960 0.000 0.000 0.217 204 G C 1.507 176.173 174.900 -0.389 0.000 1.183 204 G CA 0.781 45.426 45.100 -0.758 0.000 0.776 204 G HN 0.347 nan 8.290 nan 0.000 0.552 205 H N 0.850 119.803 119.070 -0.195 0.000 2.319 205 H HA -0.043 4.513 4.556 0.000 0.000 0.299 205 H C 3.053 178.447 175.328 0.110 0.000 1.092 205 H CA 1.539 57.609 56.048 0.036 0.000 1.302 205 H CB -0.668 29.146 29.762 0.087 0.000 1.373 205 H HN 0.286 nan 8.280 nan 0.000 0.497 206 S N 0.572 116.360 115.700 0.146 0.000 2.419 206 S HA -0.069 4.401 4.470 0.000 0.000 0.235 206 S C 2.296 177.049 174.600 0.255 0.000 1.019 206 S CA 0.687 58.986 58.200 0.164 0.000 0.982 206 S CB -0.158 63.136 63.200 0.156 0.000 0.789 206 S HN 0.283 nan 8.310 nan 0.000 0.490 207 L N -0.264 121.035 121.223 0.128 0.000 2.509 207 L HA 0.243 4.583 4.340 0.000 0.000 0.222 207 L C 1.783 178.792 176.870 0.230 0.000 1.123 207 L CA 0.610 55.580 54.840 0.217 0.000 0.856 207 L CB -0.177 41.866 42.059 -0.026 0.000 0.985 207 L HN 0.523 nan 8.230 nan 0.000 0.456 208 G N -0.248 108.659 108.800 0.179 0.000 2.273 208 G HA2 -0.141 3.819 3.960 0.000 0.000 0.162 208 G HA3 -0.141 3.819 3.960 0.000 0.000 0.162 208 G C 0.022 175.039 174.900 0.195 0.000 1.006 208 G CA -0.668 44.571 45.100 0.231 0.000 0.704 208 G HN 0.073 nan 8.290 nan 0.000 0.487 209 L N 1.112 122.367 121.223 0.053 0.000 2.312 209 L HA 0.729 5.069 4.340 0.000 0.000 0.281 209 L C 0.694 177.463 176.870 -0.169 0.000 1.070 209 L CA -0.972 53.830 54.840 -0.063 0.000 0.805 209 L CB 1.002 42.988 42.059 -0.121 0.000 1.174 209 L HN 0.107 nan 8.230 nan 0.000 0.434 210 F N 1.390 121.064 119.950 -0.461 0.000 2.476 210 F HA 0.384 4.911 4.527 0.000 0.000 0.358 210 F C 0.541 176.237 175.800 -0.173 0.000 1.091 210 F CA -0.710 56.944 58.000 -0.577 0.000 1.131 210 F CB 0.615 39.128 39.000 -0.811 0.000 1.653 210 F HN 0.338 nan 8.300 nan 0.000 0.518 211 H N -0.177 118.397 119.070 -0.827 0.000 2.525 211 H HA 0.366 4.922 4.556 0.000 0.000 0.339 211 H C -0.399 174.860 175.328 -0.116 0.000 1.109 211 H CA -0.475 55.311 56.048 -0.437 0.000 1.352 211 H CB 1.274 30.700 29.762 -0.561 0.000 1.461 211 H HN 0.383 nan 8.280 nan 0.000 0.533 212 S N 1.012 116.799 115.700 0.144 0.000 2.687 212 S HA 0.490 4.960 4.470 0.000 0.000 0.283 212 S C 0.855 175.591 174.600 0.226 0.000 1.170 212 S CA -0.178 58.127 58.200 0.176 0.000 1.008 212 S CB 1.105 64.430 63.200 0.208 0.000 1.026 212 S HN 0.763 nan 8.310 nan 0.000 0.541 213 A N 2.403 125.343 122.820 0.199 0.000 2.303 213 A HA 0.330 4.650 4.320 0.000 0.000 0.217 213 A C 0.501 178.184 177.584 0.166 0.000 1.205 213 A CA -0.304 51.869 52.037 0.226 0.000 0.875 213 A CB -0.355 18.719 19.000 0.123 0.000 0.910 213 A HN 0.831 nan 8.150 nan 0.000 0.501 214 N N 0.590 119.347 118.700 0.095 0.000 2.442 214 N HA 0.048 4.788 4.740 0.000 0.000 0.265 214 N C 0.533 175.868 175.510 -0.291 0.000 1.138 214 N CA 0.114 53.132 53.050 -0.055 0.000 0.956 214 N CB 1.168 39.662 38.487 0.012 0.000 1.067 214 N HN 0.143 nan 8.380 nan 0.000 0.474 215 T N 1.937 116.157 114.554 -0.557 0.000 2.929 215 T HA -0.156 4.194 4.350 0.000 0.000 0.271 215 T C 1.607 176.016 174.700 -0.485 0.000 1.085 215 T CA 1.465 62.998 62.100 -0.944 0.000 1.125 215 T CB 0.042 68.556 68.868 -0.589 0.000 0.874 215 T HN 0.672 nan 8.240 nan 0.000 0.494 216 E N 0.469 120.526 120.200 -0.238 0.000 2.216 216 E HA 0.263 4.613 4.350 0.000 0.000 0.192 216 E C 1.014 177.596 176.600 -0.031 0.000 0.988 216 E CA 0.371 56.709 56.400 -0.105 0.000 0.834 216 E CB -0.166 29.489 29.700 -0.075 0.000 0.772 216 E HN 0.454 nan 8.360 nan 0.000 0.479 217 A N 1.308 124.131 122.820 0.006 0.000 2.445 217 A HA 0.175 4.495 4.320 0.000 0.000 0.242 217 A C 0.846 178.529 177.584 0.165 0.000 1.075 217 A CA -0.413 51.675 52.037 0.086 0.000 0.777 217 A CB 0.456 19.529 19.000 0.121 0.000 1.013 217 A HN 0.340 nan 8.150 nan 0.000 0.493 218 L N 1.681 122.992 121.223 0.147 0.000 2.275 218 L HA -0.051 4.289 4.340 0.000 0.000 0.215 218 L C 1.640 178.627 176.870 0.194 0.000 1.119 218 L CA 1.766 56.724 54.840 0.198 0.000 0.790 218 L CB -0.320 41.838 42.059 0.164 0.000 0.919 218 L HN 0.676 nan 8.230 nan 0.000 0.443 219 M N -1.542 118.164 119.600 0.176 0.000 2.495 219 M HA 0.095 4.575 4.480 0.000 0.000 0.237 219 M C 0.031 176.485 176.300 0.257 0.000 1.131 219 M CA -0.212 55.169 55.300 0.134 0.000 1.032 219 M CB -1.224 31.385 32.600 0.015 0.000 1.513 219 M HN 0.143 nan 8.290 nan 0.000 0.488 220 Y N 3.613 123.986 120.300 0.122 0.000 2.411 220 Y HA 0.147 4.697 4.550 0.000 0.000 0.333 220 Y C -1.422 174.485 175.900 0.011 0.000 1.186 220 Y CA -1.531 56.594 58.100 0.042 0.000 1.381 220 Y CB 0.608 39.094 38.460 0.043 0.000 1.273 220 Y HN 0.002 nan 8.280 nan 0.000 0.546 221 P HA -0.164 nan 4.420 nan 0.000 0.221 221 P C 0.594 177.640 177.300 -0.424 0.000 1.145 221 P CA 1.597 64.337 63.100 -0.599 0.000 0.795 221 P CB 0.183 31.460 31.700 -0.704 0.000 0.775 222 L N -1.530 119.383 121.223 -0.517 0.000 2.791 222 L HA 0.137 4.477 4.340 0.000 0.000 0.239 222 L C 1.861 178.415 176.870 -0.526 0.000 1.203 222 L CA -0.414 54.080 54.840 -0.577 0.000 1.002 222 L CB -0.644 41.238 42.059 -0.295 0.000 1.295 222 L HN 0.005 nan 8.230 nan 0.000 0.504 223 Y N -0.402 119.739 120.300 -0.264 0.000 2.193 223 Y HA -0.346 4.204 4.550 -0.000 0.000 0.285 223 Y C 2.472 178.314 175.900 -0.098 0.000 1.166 223 Y CA 1.913 59.972 58.100 -0.067 0.000 1.181 223 Y CB -1.280 37.212 38.460 0.053 0.000 0.976 223 Y HN 0.464 nan 8.280 nan 0.000 0.520 224 H N -1.426 116.917 119.070 -1.211 0.000 2.456 224 H HA 0.044 4.600 4.556 0.000 0.000 0.296 224 H C 1.659 176.813 175.328 -0.290 0.000 1.079 224 H CA 1.289 56.890 56.048 -0.746 0.000 1.322 224 H CB -0.831 28.459 29.762 -0.786 0.000 1.388 224 H HN 0.326 nan 8.280 nan 0.000 0.538 225 S N -0.006 115.517 115.700 -0.295 0.000 2.470 225 S HA 0.186 4.656 4.470 0.000 0.000 0.222 225 S C 1.772 176.339 174.600 -0.055 0.000 1.024 225 S CA 0.407 58.548 58.200 -0.098 0.000 0.931 225 S CB 0.194 63.340 63.200 -0.091 0.000 0.791 225 S HN 0.327 nan 8.310 nan 0.000 0.513 226 L N 1.070 122.259 121.223 -0.057 0.000 2.463 226 L HA 0.149 4.489 4.340 0.000 0.000 0.219 226 L C 0.197 177.095 176.870 0.047 0.000 1.088 226 L CA 0.469 55.310 54.840 0.002 0.000 0.849 226 L CB -0.353 41.715 42.059 0.015 0.000 1.012 226 L HN 0.115 nan 8.230 nan 0.000 0.468 227 T N 0.533 115.140 114.554 0.087 0.000 2.749 227 T HA 0.078 4.428 4.350 0.000 0.000 0.295 227 T C -0.215 174.571 174.700 0.143 0.000 0.936 227 T CA -0.265 61.929 62.100 0.157 0.000 1.060 227 T CB 1.205 70.239 68.868 0.276 0.000 0.904 227 T HN -0.069 nan 8.240 nan 0.000 0.500 228 D N 3.257 123.737 120.400 0.134 0.000 2.365 228 D HA 0.161 4.801 4.640 0.000 0.000 0.237 228 D C 1.095 177.495 176.300 0.166 0.000 1.190 228 D CA -0.499 53.569 54.000 0.114 0.000 0.867 228 D CB 0.528 41.373 40.800 0.075 0.000 1.050 228 D HN 0.429 nan 8.370 nan 0.000 0.491 229 L N 2.663 123.980 121.223 0.156 0.000 2.450 229 L HA -0.116 4.224 4.340 0.000 0.000 0.224 229 L C 2.305 179.251 176.870 0.126 0.000 1.149 229 L CA 1.205 56.145 54.840 0.168 0.000 0.816 229 L CB -0.479 41.651 42.059 0.118 0.000 0.932 229 L HN 0.476 nan 8.230 nan 0.000 0.449 230 T N -3.448 111.161 114.554 0.092 0.000 2.985 230 T HA -0.065 4.285 4.350 0.000 0.000 0.266 230 T C 1.829 176.570 174.700 0.069 0.000 1.076 230 T CA 0.988 63.124 62.100 0.060 0.000 1.135 230 T CB -0.250 68.641 68.868 0.038 0.000 0.890 230 T HN 0.378 nan 8.240 nan 0.000 0.480 231 R N 0.232 120.787 120.500 0.091 0.000 2.633 231 R HA 0.529 4.869 4.340 0.000 0.000 0.348 231 R C 0.069 176.424 176.300 0.092 0.000 1.100 231 R CA -0.769 55.371 56.100 0.067 0.000 1.068 231 R CB -1.479 28.846 30.300 0.041 0.000 1.351 231 R HN 0.548 nan 8.270 nan 0.000 0.575 232 F N 2.967 122.936 119.950 0.031 0.000 2.608 232 F HA 0.278 4.805 4.527 0.000 0.000 0.380 232 F C 0.803 176.619 175.800 0.028 0.000 1.083 232 F CA 0.078 58.112 58.000 0.057 0.000 1.266 232 F CB 0.616 39.686 39.000 0.117 0.000 1.076 232 F HN 0.525 nan 8.300 nan 0.000 0.574 233 R N 5.723 125.556 120.500 -1.112 0.000 2.604 233 R HA 0.460 4.800 4.340 0.000 0.000 0.261 233 R C -2.015 173.769 176.300 -0.860 0.000 1.080 233 R CA -1.165 54.428 56.100 -0.845 0.000 0.917 233 R CB 0.676 30.763 30.300 -0.354 0.000 1.252 233 R HN 0.619 nan 8.270 nan 0.000 0.456 234 L N 2.541 123.397 121.223 -0.613 0.000 2.485 234 L HA 0.146 4.486 4.340 0.000 0.000 0.275 234 L C 0.879 177.601 176.870 -0.246 0.000 1.207 234 L CA 0.024 54.623 54.840 -0.402 0.000 0.855 234 L CB 0.976 42.824 42.059 -0.352 0.000 1.114 234 L HN 0.928 nan 8.230 nan 0.000 0.485 235 S N 1.386 116.994 115.700 -0.153 0.000 2.645 235 S HA 0.080 4.550 4.470 0.000 0.000 0.266 235 S C 0.566 175.135 174.600 -0.051 0.000 1.258 235 S CA -0.606 57.542 58.200 -0.087 0.000 0.990 235 S CB 1.460 64.635 63.200 -0.042 0.000 0.967 235 S HN 0.632 nan 8.310 nan 0.000 0.556 236 Q N 0.493 120.276 119.800 -0.029 0.000 2.170 236 Q HA -0.141 4.199 4.340 0.000 0.000 0.203 236 Q C 1.481 177.496 176.000 0.025 0.000 0.976 236 Q CA 2.287 58.086 55.803 -0.006 0.000 0.858 236 Q CB -0.708 28.030 28.738 -0.000 0.000 0.907 236 Q HN 0.925 nan 8.270 nan 0.000 0.433 237 D N -0.467 119.963 120.400 0.051 0.000 2.117 237 D HA -0.167 4.473 4.640 0.000 0.000 0.197 237 D C 1.129 177.488 176.300 0.097 0.000 0.987 237 D CA 1.526 55.596 54.000 0.116 0.000 0.829 237 D CB -0.057 40.822 40.800 0.131 0.000 0.961 237 D HN 0.323 nan 8.370 nan 0.000 0.460 238 D N -0.133 120.309 120.400 0.070 0.000 2.084 238 D HA -0.123 4.517 4.640 0.000 0.000 0.194 238 D C 2.342 178.687 176.300 0.076 0.000 0.990 238 D CA 0.755 54.816 54.000 0.102 0.000 0.826 238 D CB -0.227 40.619 40.800 0.077 0.000 0.971 238 D HN 0.366 nan 8.370 nan 0.000 0.453 239 I N 1.534 122.117 120.570 0.021 0.000 2.163 239 I HA -0.273 3.897 4.170 0.000 0.000 0.243 239 I C 2.076 178.167 176.117 -0.044 0.000 1.085 239 I CA 0.816 62.123 61.300 0.011 0.000 1.347 239 I CB -0.308 37.687 38.000 -0.008 0.000 1.044 239 I HN -0.068 nan 8.210 nan 0.000 0.408 240 N N 1.336 119.989 118.700 -0.078 0.000 2.043 240 N HA -0.150 4.590 4.740 0.000 0.000 0.193 240 N C 1.937 177.114 175.510 -0.555 0.000 1.037 240 N CA 1.772 54.728 53.050 -0.156 0.000 0.851 240 N CB -1.065 37.434 38.487 0.020 0.000 1.027 240 N HN 0.442 nan 8.380 nan 0.000 0.422 241 G N 1.338 109.556 108.800 -0.971 0.000 2.514 241 G HA2 -0.246 3.714 3.960 0.000 0.000 0.217 241 G HA3 -0.246 3.714 3.960 0.000 0.000 0.217 241 G C 1.617 176.155 174.900 -0.603 0.000 1.198 241 G CA 0.752 44.925 45.100 -1.545 0.000 0.780 241 G HN 0.287 nan 8.290 nan 0.000 0.565 242 I N 0.531 120.985 120.570 -0.192 0.000 2.394 242 I HA -0.077 4.093 4.170 0.000 0.000 0.251 242 I C 2.851 178.987 176.117 0.032 0.000 1.136 242 I CA 1.210 62.526 61.300 0.027 0.000 1.425 242 I CB -0.139 38.013 38.000 0.253 0.000 1.079 242 I HN 0.245 nan 8.210 nan 0.000 0.425 243 Q N -0.613 119.168 119.800 -0.031 0.000 2.224 243 Q HA -0.158 4.182 4.340 0.000 0.000 0.203 243 Q C 2.294 178.261 176.000 -0.055 0.000 0.970 243 Q CA 1.563 57.361 55.803 -0.008 0.000 0.865 243 Q CB -0.173 28.563 28.738 -0.004 0.000 0.922 243 Q HN 0.665 nan 8.270 nan 0.000 0.445 244 S N -0.223 115.395 115.700 -0.138 0.000 2.453 244 S HA -0.055 4.415 4.470 0.000 0.000 0.231 244 S C 1.742 176.274 174.600 -0.114 0.000 1.005 244 S CA 0.630 58.778 58.200 -0.085 0.000 0.949 244 S CB -0.088 63.093 63.200 -0.031 0.000 0.774 244 S HN 0.290 nan 8.310 nan 0.000 0.510 245 L N -1.560 119.535 121.223 -0.214 0.000 2.221 245 L HA 0.250 4.590 4.340 0.000 0.000 0.202 245 L C 1.936 178.481 176.870 -0.541 0.000 1.074 245 L CA 0.778 55.356 54.840 -0.435 0.000 0.795 245 L CB -0.272 41.383 42.059 -0.673 0.000 0.960 245 L HN 0.257 nan 8.230 nan 0.000 0.458 246 Y N -0.183 120.126 120.300 0.014 0.000 2.481 246 Y HA 0.450 5.000 4.550 -0.000 0.000 0.258 246 Y C 1.313 177.225 175.900 0.021 0.000 1.103 246 Y CA 0.157 58.273 58.100 0.026 0.000 1.287 246 Y CB 0.225 38.708 38.460 0.039 0.000 1.108 246 Y HN 0.162 nan 8.280 nan 0.000 0.529 247 G N 0.000 108.857 108.800 0.095 0.000 5.446 247 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 247 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 247 G CA 0.000 45.140 45.100 0.067 0.000 0.502 247 G HN 0.000 nan 8.290 nan 0.000 0.925