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 3fwr_1_A DATA FIRST_RESID 68 DATA SEQUENCE TQLLADKLKK LQVKDFQSIP VVIHENVSVY DAICTMFLED VGTLFVVDRD DATA SEQUENCE AVLVGVLSRK DLLRASIGQQ ELTSVPVHII MTRMPNITVC RREDYVMDIA DATA SEQUENCE KHLIEKQIDA LPVIKDTDKG FEVIGRVTKT NMTKILVSLS ENEIL 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 68 T HA 0.000 nan 4.350 nan 0.000 0.228 68 T C 0.000 174.689 174.700 -0.018 0.000 1.109 68 T CA 0.000 62.091 62.100 -0.015 0.000 1.349 68 T CB 0.000 68.859 68.868 -0.014 0.000 0.612 69 Q N 0.789 120.578 119.800 -0.019 0.000 2.269 69 Q HA 0.351 4.691 4.340 0.000 0.000 0.201 69 Q C 1.649 177.633 176.000 -0.027 0.000 0.946 69 Q CA 1.147 56.936 55.803 -0.023 0.000 0.877 69 Q CB -0.334 28.392 28.738 -0.021 0.000 0.963 69 Q HN 0.618 nan 8.270 nan 0.000 0.472 70 L N 0.015 121.224 121.223 -0.023 0.000 2.291 70 L HA -0.046 4.294 4.340 0.000 0.000 0.214 70 L C 1.953 178.808 176.870 -0.026 0.000 1.120 70 L CA 0.561 55.386 54.840 -0.025 0.000 0.799 70 L CB -0.562 41.486 42.059 -0.019 0.000 0.925 70 L HN 0.290 nan 8.230 nan 0.000 0.446 71 L N 0.121 121.330 121.223 -0.023 0.000 2.027 71 L HA -0.102 4.238 4.340 0.000 0.000 0.206 71 L C 2.602 179.453 176.870 -0.032 0.000 1.074 71 L CA 1.993 56.819 54.840 -0.023 0.000 0.745 71 L CB -0.865 41.182 42.059 -0.019 0.000 0.898 71 L HN 0.151 nan 8.230 nan 0.000 0.433 72 A N -0.618 122.181 122.820 -0.035 0.000 1.883 72 A HA -0.251 4.069 4.320 0.000 0.000 0.217 72 A C 2.003 179.550 177.584 -0.061 0.000 1.186 72 A CA 1.911 53.921 52.037 -0.045 0.000 0.624 72 A CB -1.030 17.946 19.000 -0.041 0.000 0.822 72 A HN 0.554 nan 8.150 nan 0.000 0.444 73 D N -0.271 120.092 120.400 -0.061 0.000 2.160 73 D HA -0.199 4.441 4.640 0.000 0.000 0.189 73 D C 1.864 178.107 176.300 -0.094 0.000 1.003 73 D CA 1.842 55.794 54.000 -0.080 0.000 0.846 73 D CB -0.337 40.427 40.800 -0.061 0.000 0.949 73 D HN 0.492 nan 8.370 nan 0.000 0.446 74 K N -0.194 120.168 120.400 -0.063 0.000 2.152 74 K HA -0.044 4.276 4.320 0.000 0.000 0.206 74 K C 2.182 178.754 176.600 -0.048 0.000 1.048 74 K CA 0.485 56.743 56.287 -0.048 0.000 0.933 74 K CB -0.047 32.439 32.500 -0.024 0.000 0.721 74 K HN 0.159 nan 8.250 nan 0.000 0.447 75 L N 0.149 121.339 121.223 -0.056 0.000 2.240 75 L HA -0.085 4.256 4.340 0.000 0.000 0.211 75 L C 1.835 178.658 176.870 -0.077 0.000 1.106 75 L CA 0.876 55.683 54.840 -0.054 0.000 0.793 75 L CB -0.074 41.952 42.059 -0.056 0.000 0.927 75 L HN 0.041 nan 8.230 nan 0.000 0.446 76 K N 0.148 120.473 120.400 -0.125 0.000 2.525 76 K HA -0.044 4.276 4.320 0.000 0.000 0.192 76 K C 1.202 177.558 176.600 -0.407 0.000 1.029 76 K CA 0.520 56.688 56.287 -0.198 0.000 1.029 76 K CB 0.247 32.624 32.500 -0.204 0.000 0.814 76 K HN 0.225 nan 8.250 nan 0.000 0.503 77 K N 0.229 120.468 120.400 -0.268 0.000 2.374 77 K HA 0.200 4.520 4.320 0.000 0.000 0.202 77 K C -0.089 176.619 176.600 0.181 0.000 1.040 77 K CA -0.176 55.967 56.287 -0.241 0.000 1.085 77 K CB 0.642 33.036 32.500 -0.176 0.000 0.873 77 K HN 0.020 nan 8.250 nan 0.000 0.539 78 L N 2.253 123.570 121.223 0.157 0.000 2.490 78 L HA 0.013 4.353 4.340 0.000 0.000 0.274 78 L C 0.195 177.286 176.870 0.368 0.000 1.201 78 L CA 0.601 55.600 54.840 0.265 0.000 0.869 78 L CB 0.311 42.447 42.059 0.128 0.000 1.123 78 L HN 0.128 nan 8.230 nan 0.000 0.484 79 Q N 1.196 121.229 119.800 0.389 0.000 2.345 79 Q HA 0.222 4.562 4.340 0.000 0.000 0.268 79 Q C 0.920 177.088 176.000 0.280 0.000 1.054 79 Q CA -0.720 55.237 55.803 0.257 0.000 0.835 79 Q CB 2.532 31.344 28.738 0.124 0.000 1.339 79 Q HN 0.469 nan 8.270 nan 0.000 0.447 80 V N 2.436 122.452 119.914 0.169 0.000 2.277 80 V HA -0.400 3.720 4.120 0.000 0.000 0.253 80 V C 1.915 178.066 176.094 0.095 0.000 1.067 80 V CA 2.045 64.437 62.300 0.154 0.000 1.047 80 V CB -0.592 31.263 31.823 0.054 0.000 0.649 80 V HN 0.811 nan 8.190 nan 0.000 0.447 81 K N -0.163 120.248 120.400 0.019 0.000 2.117 81 K HA -0.298 4.022 4.320 0.000 0.000 0.215 81 K C 1.718 178.254 176.600 -0.107 0.000 1.053 81 K CA 2.244 58.507 56.287 -0.040 0.000 0.935 81 K CB -0.404 32.066 32.500 -0.050 0.000 0.719 81 K HN 0.621 nan 8.250 nan 0.000 0.460 82 D N -1.345 118.921 120.400 -0.223 0.000 2.354 82 D HA -0.001 4.639 4.640 0.000 0.000 0.209 82 D C 0.776 176.601 176.300 -0.791 0.000 1.015 82 D CA 0.738 54.393 54.000 -0.574 0.000 0.867 82 D CB 0.269 40.584 40.800 -0.808 0.000 0.933 82 D HN 0.218 nan 8.370 nan 0.000 0.520 83 F N 0.826 120.785 119.950 0.015 0.000 2.724 83 F HA 0.152 4.679 4.527 0.000 0.000 0.310 83 F C 0.833 176.644 175.800 0.018 0.000 1.107 83 F CA -0.713 57.297 58.000 0.018 0.000 1.218 83 F CB 0.246 39.260 39.000 0.023 0.000 1.042 83 F HN -0.234 nan 8.300 nan 0.000 0.540 84 Q N 0.387 120.257 119.800 0.117 0.000 2.299 84 Q HA 0.550 4.890 4.340 0.000 0.000 0.246 84 Q C -0.165 175.872 176.000 0.062 0.000 0.935 84 Q CA -0.363 55.492 55.803 0.088 0.000 0.887 84 Q CB 1.517 30.289 28.738 0.057 0.000 1.223 84 Q HN 0.027 nan 8.270 nan 0.000 0.439 85 S N 1.743 117.482 115.700 0.065 0.000 2.730 85 S HA 0.486 4.956 4.470 0.000 0.000 0.284 85 S C 0.524 175.150 174.600 0.044 0.000 1.153 85 S CA -0.997 57.229 58.200 0.044 0.000 0.995 85 S CB 0.494 63.715 63.200 0.036 0.000 1.058 85 S HN 0.676 nan 8.310 nan 0.000 0.552 86 I N 0.483 121.068 120.570 0.026 0.000 3.060 86 I HA 0.382 4.552 4.170 0.000 0.000 0.285 86 I C -2.495 173.647 176.117 0.041 0.000 1.190 86 I CA -1.837 59.480 61.300 0.028 0.000 1.363 86 I CB -0.100 37.906 38.000 0.010 0.000 1.396 86 I HN 0.285 nan 8.210 nan 0.000 0.607 87 P HA 0.286 nan 4.420 nan 0.000 0.284 87 P C -0.883 176.404 177.300 -0.023 0.000 1.258 87 P CA -0.384 62.771 63.100 0.091 0.000 0.824 87 P CB 1.932 33.754 31.700 0.204 0.000 1.038 88 V N 3.323 123.136 119.914 -0.167 0.000 2.384 88 V HA 0.368 4.488 4.120 0.000 0.000 0.287 88 V C 0.464 176.471 176.094 -0.145 0.000 1.020 88 V CA -0.601 61.599 62.300 -0.167 0.000 0.850 88 V CB 1.589 33.267 31.823 -0.243 0.000 0.987 88 V HN 0.482 nan 8.190 nan 0.000 0.436 89 V N 4.682 124.582 119.914 -0.023 0.000 2.914 89 V HA 0.819 4.939 4.120 0.000 0.000 0.314 89 V C -0.579 175.537 176.094 0.038 0.000 1.084 89 V CA -0.787 61.542 62.300 0.048 0.000 0.963 89 V CB 1.968 33.851 31.823 0.100 0.000 1.025 89 V HN 0.793 nan 8.190 nan 0.000 0.432 90 I N -0.225 120.380 120.570 0.058 0.000 2.828 90 I HA 0.577 4.747 4.170 0.000 0.000 0.302 90 I C -0.179 176.000 176.117 0.103 0.000 1.101 90 I CA -0.840 60.504 61.300 0.074 0.000 1.031 90 I CB 2.038 40.071 38.000 0.055 0.000 1.231 90 I HN 0.868 nan 8.210 nan 0.000 0.427 91 H N 3.357 122.454 119.070 0.044 0.000 2.707 91 H HA 0.080 4.636 4.556 0.000 0.000 0.359 91 H C 0.520 175.885 175.328 0.063 0.000 1.113 91 H CA 0.641 56.721 56.048 0.052 0.000 1.422 91 H CB 1.633 31.422 29.762 0.046 0.000 1.443 91 H HN 0.886 nan 8.280 nan 0.000 0.591 92 E N 2.059 122.190 120.200 -0.115 0.000 2.338 92 E HA -0.151 4.199 4.350 0.000 0.000 0.197 92 E C 0.557 177.308 176.600 0.250 0.000 1.007 92 E CA 1.197 57.642 56.400 0.076 0.000 0.849 92 E CB -0.047 29.673 29.700 0.033 0.000 0.774 92 E HN 0.594 nan 8.360 nan 0.000 0.506 93 N N 0.377 119.351 118.700 0.457 0.000 2.270 93 N HA 0.091 4.832 4.740 0.000 0.000 0.198 93 N C -0.722 174.874 175.510 0.142 0.000 1.117 93 N CA -0.320 52.910 53.050 0.301 0.000 0.845 93 N CB 0.912 39.584 38.487 0.309 0.000 0.980 93 N HN -0.070 nan 8.380 nan 0.000 0.486 94 V N 1.551 121.550 119.914 0.143 0.000 2.715 94 V HA 0.031 4.151 4.120 0.000 0.000 0.299 94 V C 0.725 176.844 176.094 0.040 0.000 1.054 94 V CA -0.405 61.943 62.300 0.081 0.000 1.077 94 V CB 1.267 33.147 31.823 0.094 0.000 0.972 94 V HN 0.287 nan 8.190 nan 0.000 0.484 95 S N 4.082 119.812 115.700 0.048 0.000 2.593 95 S HA 0.183 4.653 4.470 0.000 0.000 0.269 95 S C 1.103 175.738 174.600 0.058 0.000 1.334 95 S CA -0.438 57.791 58.200 0.048 0.000 1.015 95 S CB 1.409 64.658 63.200 0.081 0.000 0.912 95 S HN 0.401 nan 8.310 nan 0.000 0.541 96 V N 1.906 121.850 119.914 0.050 0.000 2.282 96 V HA -0.213 3.907 4.120 0.000 0.000 0.249 96 V C 1.988 178.131 176.094 0.082 0.000 1.057 96 V CA 2.537 64.868 62.300 0.052 0.000 1.032 96 V CB -1.559 30.293 31.823 0.047 0.000 0.645 96 V HN 0.952 nan 8.190 nan 0.000 0.447 97 Y N 1.567 121.876 120.300 0.014 0.000 2.053 97 Y HA -0.302 4.248 4.550 0.000 0.000 0.277 97 Y C 2.521 178.441 175.900 0.033 0.000 1.159 97 Y CA 2.253 60.367 58.100 0.024 0.000 1.125 97 Y CB -0.556 37.912 38.460 0.015 0.000 0.969 97 Y HN 0.345 nan 8.280 nan 0.000 0.492 98 D N 0.138 120.600 120.400 0.104 0.000 2.133 98 D HA -0.245 4.395 4.640 0.000 0.000 0.195 98 D C 2.248 178.520 176.300 -0.047 0.000 0.997 98 D CA 1.609 55.619 54.000 0.016 0.000 0.840 98 D CB -0.646 40.205 40.800 0.084 0.000 0.947 98 D HN 0.524 nan 8.370 nan 0.000 0.452 99 A N 0.669 123.475 122.820 -0.023 0.000 1.930 99 A HA -0.119 4.201 4.320 0.000 0.000 0.217 99 A C 2.392 179.938 177.584 -0.063 0.000 1.175 99 A CA 0.777 52.795 52.037 -0.032 0.000 0.627 99 A CB -0.620 18.372 19.000 -0.013 0.000 0.815 99 A HN 0.176 nan 8.150 nan 0.000 0.443 100 I N -0.824 119.700 120.570 -0.078 0.000 2.179 100 I HA -0.312 3.859 4.170 0.000 0.000 0.242 100 I C 2.562 178.676 176.117 -0.005 0.000 1.088 100 I CA 1.018 62.288 61.300 -0.050 0.000 1.357 100 I CB -0.519 37.460 38.000 -0.036 0.000 1.051 100 I HN 0.380 nan 8.210 nan 0.000 0.409 101 C N 0.454 119.665 119.300 -0.147 0.000 2.388 101 C HA -0.227 4.233 4.460 0.000 0.000 0.277 101 C C 3.037 178.026 174.990 -0.001 0.000 1.210 101 C CA 1.895 60.855 59.018 -0.096 0.000 1.743 101 C CB -1.196 26.413 27.740 -0.217 0.000 2.047 101 C HN 0.509 nan 8.230 nan 0.000 0.458 102 T N 0.601 115.133 114.554 -0.037 0.000 2.778 102 T HA -0.288 4.062 4.350 0.000 0.000 0.269 102 T C 1.674 176.337 174.700 -0.061 0.000 1.050 102 T CA 1.980 64.060 62.100 -0.034 0.000 1.137 102 T CB -0.374 68.471 68.868 -0.039 0.000 0.860 102 T HN 0.627 nan 8.240 nan 0.000 0.468 103 M N -0.139 119.400 119.600 -0.102 0.000 2.213 103 M HA 0.002 4.482 4.480 0.000 0.000 0.263 103 M C 1.305 177.415 176.300 -0.317 0.000 1.062 103 M CA 1.656 56.817 55.300 -0.231 0.000 1.105 103 M CB -0.191 32.224 32.600 -0.308 0.000 1.385 103 M HN 0.189 nan 8.290 nan 0.000 0.417 104 F N -1.019 118.885 119.950 -0.075 0.000 2.317 104 F HA 0.006 4.533 4.527 0.000 0.000 0.293 104 F C 1.651 177.420 175.800 -0.051 0.000 1.085 104 F CA 0.506 58.469 58.000 -0.061 0.000 1.390 104 F CB -0.455 38.506 39.000 -0.065 0.000 1.077 104 F HN 0.042 nan 8.300 nan 0.000 0.517 105 L N -0.006 121.282 121.223 0.108 0.000 2.017 105 L HA -0.145 4.195 4.340 0.000 0.000 0.208 105 L C 2.204 179.081 176.870 0.012 0.000 1.073 105 L CA 1.729 56.599 54.840 0.050 0.000 0.745 105 L CB -0.891 41.184 42.059 0.026 0.000 0.894 105 L HN 0.041 nan 8.230 nan 0.000 0.432 106 E N -0.945 119.242 120.200 -0.023 0.000 2.435 106 E HA -0.111 4.239 4.350 0.000 0.000 0.195 106 E C 0.238 176.802 176.600 -0.060 0.000 1.029 106 E CA 0.379 56.752 56.400 -0.046 0.000 0.865 106 E CB -0.274 29.383 29.700 -0.072 0.000 0.833 106 E HN 0.366 nan 8.360 nan 0.000 0.510 107 D N 0.240 120.597 120.400 -0.070 0.000 2.697 107 D HA -0.158 4.482 4.640 0.000 0.000 0.238 107 D C -0.805 175.425 176.300 -0.117 0.000 1.152 107 D CA 0.271 54.217 54.000 -0.090 0.000 0.666 107 D CB -1.096 39.686 40.800 -0.031 0.000 1.037 107 D HN -0.094 nan 8.370 nan 0.000 0.423 108 V N -0.826 118.991 119.914 -0.161 0.000 3.229 108 V HA 0.877 4.997 4.120 0.000 0.000 0.310 108 V C 1.706 177.689 176.094 -0.185 0.000 1.206 108 V CA 0.011 62.216 62.300 -0.158 0.000 1.051 108 V CB 1.773 33.494 31.823 -0.170 0.000 1.183 108 V HN 0.232 nan 8.190 nan 0.000 0.466 109 G N -0.536 108.169 108.800 -0.158 0.000 2.833 109 G HA2 0.321 4.281 3.960 0.000 0.000 0.214 109 G HA3 0.321 4.281 3.960 0.000 0.000 0.214 109 G C 0.216 175.039 174.900 -0.128 0.000 1.075 109 G CA 0.447 45.463 45.100 -0.140 0.000 0.799 109 G HN 0.646 nan 8.290 nan 0.000 0.541 110 T N 0.601 115.058 114.554 -0.160 0.000 2.900 110 T HA 0.681 5.031 4.350 0.000 0.000 0.295 110 T C -0.963 173.541 174.700 -0.326 0.000 1.044 110 T CA -0.443 61.560 62.100 -0.160 0.000 0.995 110 T CB 2.543 71.383 68.868 -0.048 0.000 1.072 110 T HN -0.022 nan 8.240 nan 0.000 0.473 111 L N 2.022 123.106 121.223 -0.231 0.000 2.346 111 L HA 0.649 4.989 4.340 0.000 0.000 0.274 111 L C -1.109 175.719 176.870 -0.071 0.000 1.007 111 L CA -1.084 53.599 54.840 -0.260 0.000 0.818 111 L CB 1.375 43.365 42.059 -0.114 0.000 1.284 111 L HN 0.528 nan 8.230 nan 0.000 0.424 112 F N 1.849 121.796 119.950 -0.005 0.000 2.404 112 F HA 0.387 4.914 4.527 0.001 0.000 0.354 112 F C 0.234 176.034 175.800 0.001 0.000 1.122 112 F CA -1.172 56.829 58.000 0.001 0.000 1.080 112 F CB 1.207 40.210 39.000 0.005 0.000 1.131 112 F HN -0.048 nan 8.300 nan 0.000 0.471 113 V N 4.992 125.021 119.914 0.192 0.000 2.461 113 V HA 0.500 4.620 4.120 0.000 0.000 0.275 113 V C 0.136 176.259 176.094 0.049 0.000 1.047 113 V CA -0.713 61.643 62.300 0.092 0.000 0.955 113 V CB 1.001 32.864 31.823 0.067 0.000 0.988 113 V HN 0.596 nan 8.190 nan 0.000 0.471 114 V N 1.474 121.390 119.914 0.004 0.000 2.994 114 V HA 0.807 4.927 4.120 0.000 0.000 0.318 114 V C -0.353 175.618 176.094 -0.205 0.000 1.085 114 V CA -0.902 61.367 62.300 -0.051 0.000 0.998 114 V CB 2.020 33.839 31.823 -0.007 0.000 1.063 114 V HN 0.827 nan 8.190 nan 0.000 0.447 115 D N 1.504 121.793 120.400 -0.185 0.000 2.466 115 D HA 0.240 4.880 4.640 0.000 0.000 0.262 115 D C 1.298 177.477 176.300 -0.203 0.000 1.177 115 D CA -0.618 53.220 54.000 -0.270 0.000 1.035 115 D CB 0.675 41.398 40.800 -0.128 0.000 1.105 115 D HN 0.710 nan 8.370 nan 0.000 0.551 116 R N -0.058 120.408 120.500 -0.056 0.000 2.211 116 R HA -0.202 4.138 4.340 0.000 0.000 0.240 116 R C -0.668 175.690 176.300 0.096 0.000 1.144 116 R CA 1.594 57.808 56.100 0.190 0.000 0.992 116 R CB -0.976 29.468 30.300 0.240 0.000 0.869 116 R HN 0.644 nan 8.270 nan 0.000 0.462 117 D N -0.712 119.710 120.400 0.037 0.000 2.772 117 D HA 0.346 4.986 4.640 0.000 0.000 0.326 117 D C -0.956 175.359 176.300 0.026 0.000 1.207 117 D CA -0.612 53.410 54.000 0.036 0.000 0.777 117 D CB 1.316 42.136 40.800 0.032 0.000 1.169 117 D HN 0.264 nan 8.370 nan 0.000 0.506 118 A N 1.242 124.080 122.820 0.029 0.000 3.056 118 A HA 0.527 4.847 4.320 0.000 0.000 0.328 118 A C -0.129 177.468 177.584 0.021 0.000 1.233 118 A CA -0.573 51.479 52.037 0.026 0.000 0.965 118 A CB 0.223 19.251 19.000 0.046 0.000 1.123 118 A HN 0.333 nan 8.150 nan 0.000 0.502 119 V N 1.607 121.525 119.914 0.007 0.000 2.834 119 V HA 0.185 4.305 4.120 0.000 0.000 0.301 119 V C 0.585 176.682 176.094 0.005 0.000 1.066 119 V CA -0.507 61.803 62.300 0.018 0.000 1.052 119 V CB 1.439 33.264 31.823 0.003 0.000 1.021 119 V HN 0.774 nan 8.190 nan 0.000 0.480 120 L N 5.143 126.384 121.223 0.029 0.000 2.485 120 L HA 0.191 4.531 4.340 0.000 0.000 0.275 120 L C 0.760 177.611 176.870 -0.032 0.000 1.207 120 L CA 1.071 55.917 54.840 0.010 0.000 0.855 120 L CB 1.094 43.168 42.059 0.025 0.000 1.114 120 L HN 0.594 nan 8.230 nan 0.000 0.485 121 V N 1.048 120.945 119.914 -0.028 0.000 3.380 121 V HA 0.787 4.907 4.120 0.000 0.000 0.277 121 V C 0.399 176.482 176.094 -0.019 0.000 1.590 121 V CA 0.455 62.730 62.300 -0.042 0.000 1.019 121 V CB -0.234 31.558 31.823 -0.051 0.000 0.828 121 V HN 1.062 nan 8.190 nan 0.000 0.427 122 G N 0.090 108.895 108.800 0.007 0.000 2.428 122 G HA2 0.625 4.585 3.960 0.000 0.000 0.304 122 G HA3 0.625 4.585 3.960 0.000 0.000 0.304 122 G C -1.532 173.411 174.900 0.072 0.000 1.303 122 G CA 0.168 45.285 45.100 0.028 0.000 0.825 122 G HN 1.207 nan 8.290 nan 0.000 0.484 123 V N -2.648 117.318 119.914 0.086 0.000 3.159 123 V HA 0.923 5.043 4.120 0.000 0.000 0.308 123 V C -1.412 174.741 176.094 0.098 0.000 1.190 123 V CA -1.160 61.229 62.300 0.149 0.000 1.037 123 V CB 1.936 33.864 31.823 0.176 0.000 1.060 123 V HN 1.054 nan 8.190 nan 0.000 0.437 124 L N 2.595 123.872 121.223 0.090 0.000 2.491 124 L HA 0.763 5.103 4.340 0.000 0.000 0.267 124 L C 0.179 177.055 176.870 0.010 0.000 0.971 124 L CA 0.364 55.226 54.840 0.037 0.000 0.857 124 L CB 1.848 43.919 42.059 0.021 0.000 1.226 124 L HN 1.203 nan 8.230 nan 0.000 0.408 125 S N 3.298 119.002 115.700 0.007 0.000 2.758 125 S HA 0.566 5.037 4.470 0.000 0.000 0.292 125 S C 1.170 175.748 174.600 -0.036 0.000 1.131 125 S CA -0.591 57.600 58.200 -0.015 0.000 0.997 125 S CB 1.377 64.578 63.200 0.003 0.000 1.111 125 S HN 0.633 nan 8.310 nan 0.000 0.552 126 R N 0.528 120.995 120.500 -0.054 0.000 2.105 126 R HA -0.035 4.305 4.340 0.000 0.000 0.239 126 R C 2.121 178.404 176.300 -0.028 0.000 1.135 126 R CA 1.614 57.675 56.100 -0.064 0.000 0.967 126 R CB -0.335 29.919 30.300 -0.076 0.000 0.861 126 R HN 0.632 nan 8.270 nan 0.000 0.442 127 K N 0.180 120.571 120.400 -0.014 0.000 2.217 127 K HA -0.082 4.238 4.320 0.000 0.000 0.202 127 K C 1.344 177.947 176.600 0.005 0.000 1.051 127 K CA 0.993 57.280 56.287 -0.001 0.000 0.952 127 K CB 0.090 32.592 32.500 0.004 0.000 0.736 127 K HN 0.198 nan 8.250 nan 0.000 0.453 128 D N 1.247 121.650 120.400 0.004 0.000 2.117 128 D HA -0.140 4.500 4.640 0.000 0.000 0.197 128 D C 1.969 178.275 176.300 0.010 0.000 0.987 128 D CA 1.041 55.047 54.000 0.010 0.000 0.829 128 D CB -0.075 40.732 40.800 0.012 0.000 0.961 128 D HN 0.155 nan 8.370 nan 0.000 0.460 129 L N 0.085 121.311 121.223 0.004 0.000 2.109 129 L HA -0.099 4.241 4.340 0.000 0.000 0.207 129 L C 2.376 179.260 176.870 0.024 0.000 1.086 129 L CA 0.226 55.072 54.840 0.010 0.000 0.760 129 L CB -0.201 41.855 42.059 -0.005 0.000 0.910 129 L HN 0.038 nan 8.230 nan 0.000 0.437 130 L N 0.335 121.570 121.223 0.021 0.000 2.056 130 L HA -0.188 4.152 4.340 0.000 0.000 0.207 130 L C 2.736 179.622 176.870 0.027 0.000 1.078 130 L CA 1.651 56.508 54.840 0.029 0.000 0.749 130 L CB -0.720 41.354 42.059 0.025 0.000 0.901 130 L HN 0.156 nan 8.230 nan 0.000 0.433 131 R N -0.608 119.905 120.500 0.021 0.000 2.103 131 R HA -0.201 4.139 4.340 0.000 0.000 0.242 131 R C 2.055 178.369 176.300 0.022 0.000 1.142 131 R CA 1.605 57.717 56.100 0.020 0.000 0.960 131 R CB -0.321 29.990 30.300 0.017 0.000 0.858 131 R HN 0.463 nan 8.270 nan 0.000 0.439 132 A N 0.431 123.265 122.820 0.024 0.000 1.873 132 A HA -0.144 4.177 4.320 0.000 0.000 0.215 132 A C 2.170 179.774 177.584 0.033 0.000 1.186 132 A CA 1.763 53.816 52.037 0.027 0.000 0.616 132 A CB -0.604 18.413 19.000 0.027 0.000 0.823 132 A HN 0.611 nan 8.150 nan 0.000 0.442 133 S N -0.754 114.970 115.700 0.041 0.000 2.453 133 S HA -0.000 4.470 4.470 0.000 0.000 0.231 133 S C 1.613 176.236 174.600 0.039 0.000 1.005 133 S CA 0.983 59.212 58.200 0.049 0.000 0.949 133 S CB -0.290 62.947 63.200 0.063 0.000 0.774 133 S HN 0.284 nan 8.310 nan 0.000 0.510 134 I N 2.456 123.045 120.570 0.032 0.000 2.716 134 I HA 0.120 4.290 4.170 0.000 0.000 0.259 134 I C 2.616 178.746 176.117 0.022 0.000 1.172 134 I CA 0.842 62.157 61.300 0.026 0.000 1.478 134 I CB -1.851 36.163 38.000 0.023 0.000 1.104 134 I HN 0.476 nan 8.210 nan 0.000 0.439 135 G N 1.107 109.920 108.800 0.022 0.000 2.498 135 G HA2 -0.235 3.725 3.960 0.000 0.000 0.219 135 G HA3 -0.235 3.725 3.960 0.000 0.000 0.219 135 G C 0.932 175.843 174.900 0.018 0.000 1.119 135 G CA 0.690 45.802 45.100 0.019 0.000 0.766 135 G HN 0.709 nan 8.290 nan 0.000 0.552 136 Q N -0.527 119.285 119.800 0.021 0.000 2.457 136 Q HA -0.269 4.072 4.340 0.000 0.000 0.283 136 Q C -0.317 175.692 176.000 0.014 0.000 1.234 136 Q CA 0.851 56.665 55.803 0.018 0.000 0.877 136 Q CB -2.561 26.186 28.738 0.015 0.000 1.250 136 Q HN 0.653 nan 8.270 nan 0.000 0.481 137 Q N 0.513 120.323 119.800 0.016 0.000 2.471 137 Q HA 0.233 4.573 4.340 0.000 0.000 0.223 137 Q C -0.086 175.921 176.000 0.011 0.000 1.045 137 Q CA -0.091 55.720 55.803 0.012 0.000 0.956 137 Q CB 0.404 29.150 28.738 0.013 0.000 1.249 137 Q HN 0.339 nan 8.270 nan 0.000 0.549 138 E N 1.160 121.363 120.200 0.005 0.000 1.855 138 E HA -0.064 4.286 4.350 0.000 0.000 0.259 138 E C 0.097 176.700 176.600 0.005 0.000 1.229 138 E CA 0.171 56.570 56.400 -0.001 0.000 1.042 138 E CB -0.662 29.033 29.700 -0.008 0.000 1.079 138 E HN 0.617 nan 8.360 nan 0.000 0.434 139 L N 2.491 123.725 121.223 0.019 0.000 2.129 139 L HA -0.238 4.102 4.340 0.000 0.000 0.212 139 L C 2.122 179.029 176.870 0.061 0.000 1.087 139 L CA 1.716 56.588 54.840 0.053 0.000 0.757 139 L CB -0.404 41.714 42.059 0.098 0.000 0.896 139 L HN 0.508 nan 8.230 nan 0.000 0.434 140 T N -1.693 112.864 114.554 0.006 0.000 2.951 140 T HA -0.087 4.264 4.350 0.000 0.000 0.268 140 T C 1.943 176.639 174.700 -0.005 0.000 1.073 140 T CA 1.457 63.538 62.100 -0.032 0.000 1.134 140 T CB 0.129 68.910 68.868 -0.144 0.000 0.884 140 T HN 0.311 nan 8.240 nan 0.000 0.479 141 S N 0.146 115.842 115.700 -0.006 0.000 2.456 141 S HA 0.191 4.661 4.470 0.000 0.000 0.224 141 S C 0.639 175.236 174.600 -0.006 0.000 1.035 141 S CA -0.119 58.078 58.200 -0.005 0.000 0.940 141 S CB 0.355 63.550 63.200 -0.008 0.000 0.799 141 S HN 0.244 nan 8.310 nan 0.000 0.508 142 V N 5.654 125.565 119.914 -0.004 0.000 2.425 142 V HA 0.148 4.268 4.120 0.000 0.000 0.276 142 V C -2.307 173.753 176.094 -0.058 0.000 1.017 142 V CA -1.479 60.806 62.300 -0.026 0.000 1.062 142 V CB -0.151 31.666 31.823 -0.011 0.000 0.997 142 V HN 0.201 nan 8.190 nan 0.000 0.476 143 P HA 0.117 nan 4.420 nan 0.000 0.275 143 P C 0.956 178.092 177.300 -0.273 0.000 1.228 143 P CA -0.197 62.764 63.100 -0.231 0.000 0.786 143 P CB 1.075 32.521 31.700 -0.424 0.000 0.927 144 V N 0.363 120.180 119.914 -0.161 0.000 2.913 144 V HA -0.217 3.903 4.120 0.000 0.000 0.260 144 V C 1.918 177.986 176.094 -0.043 0.000 1.098 144 V CA 1.942 64.198 62.300 -0.073 0.000 1.121 144 V CB -2.269 29.551 31.823 -0.004 0.000 0.714 144 V HN 0.631 nan 8.190 nan 0.000 0.487 145 H N -0.337 118.751 119.070 0.031 0.000 2.521 145 H HA 0.062 4.618 4.556 0.000 0.000 0.286 145 H C 1.844 177.182 175.328 0.017 0.000 1.034 145 H CA 1.564 57.622 56.048 0.017 0.000 1.278 145 H CB -0.689 29.080 29.762 0.011 0.000 1.386 145 H HN 0.385 nan 8.280 nan 0.000 0.567 146 I N 0.873 121.444 120.570 0.001 0.000 2.546 146 I HA -0.109 4.061 4.170 0.000 0.000 0.255 146 I C 2.030 178.176 176.117 0.048 0.000 1.163 146 I CA 1.250 62.588 61.300 0.063 0.000 1.457 146 I CB -0.359 37.632 38.000 -0.016 0.000 1.092 146 I HN 0.575 nan 8.210 nan 0.000 0.434 147 I N -2.352 118.235 120.570 0.027 0.000 4.471 147 I HA 0.145 4.315 4.170 0.000 0.000 0.326 147 I C 1.269 177.405 176.117 0.032 0.000 1.300 147 I CA -0.291 61.025 61.300 0.026 0.000 1.237 147 I CB -0.041 37.968 38.000 0.015 0.000 1.195 147 I HN -0.093 nan 8.210 nan 0.000 0.427 148 M N 2.333 121.957 119.600 0.040 0.000 2.234 148 M HA 0.165 4.645 4.480 0.000 0.000 0.326 148 M C -0.108 176.215 176.300 0.040 0.000 1.077 148 M CA 0.869 56.195 55.300 0.044 0.000 1.052 148 M CB -0.339 32.295 32.600 0.057 0.000 1.607 148 M HN 0.015 nan 8.290 nan 0.000 0.445 149 T N 4.073 118.649 114.554 0.036 0.000 2.834 149 T HA 0.269 4.619 4.350 0.000 0.000 0.298 149 T C 0.225 174.938 174.700 0.022 0.000 0.966 149 T CA -0.210 61.907 62.100 0.028 0.000 1.141 149 T CB 0.175 69.061 68.868 0.030 0.000 0.905 149 T HN 0.597 nan 8.240 nan 0.000 0.535 150 R N 2.221 122.727 120.500 0.010 0.000 2.643 150 R HA 0.460 4.800 4.340 0.000 0.000 0.272 150 R C 0.337 176.622 176.300 -0.024 0.000 0.995 150 R CA -1.026 55.071 56.100 -0.004 0.000 1.032 150 R CB 0.769 31.065 30.300 -0.006 0.000 1.126 150 R HN 0.442 nan 8.270 nan 0.000 0.505 151 M N 2.337 121.909 119.600 -0.046 0.000 2.238 151 M HA 0.109 4.589 4.480 0.000 0.000 0.347 151 M C -1.410 174.849 176.300 -0.069 0.000 1.173 151 M CA -1.627 53.627 55.300 -0.076 0.000 1.147 151 M CB 0.409 32.937 32.600 -0.120 0.000 1.547 151 M HN 0.353 nan 8.290 nan 0.000 0.455 152 P HA -0.129 nan 4.420 nan 0.000 0.217 152 P C 0.243 177.501 177.300 -0.069 0.000 1.151 152 P CA 1.620 64.675 63.100 -0.076 0.000 0.849 152 P CB 0.264 31.933 31.700 -0.052 0.000 0.787 153 N N -3.163 115.510 118.700 -0.045 0.000 2.194 153 N HA 0.191 4.931 4.740 0.000 0.000 0.233 153 N C -0.933 174.566 175.510 -0.018 0.000 1.392 153 N CA -0.140 52.895 53.050 -0.026 0.000 0.790 153 N CB 0.568 39.042 38.487 -0.021 0.000 1.291 153 N HN -0.063 nan 8.380 nan 0.000 0.518 154 I N 0.539 121.094 120.570 -0.026 0.000 2.569 154 I HA 0.303 4.473 4.170 0.000 0.000 0.296 154 I C -0.046 176.047 176.117 -0.039 0.000 1.028 154 I CA -0.531 60.752 61.300 -0.029 0.000 1.082 154 I CB 2.074 40.049 38.000 -0.042 0.000 1.264 154 I HN -0.112 nan 8.210 nan 0.000 0.429 155 T N 5.596 120.118 114.554 -0.053 0.000 2.727 155 T HA 0.396 4.746 4.350 0.000 0.000 0.295 155 T C 0.072 174.698 174.700 -0.122 0.000 0.915 155 T CA -0.481 61.558 62.100 -0.101 0.000 1.066 155 T CB 0.263 69.068 68.868 -0.105 0.000 0.891 155 T HN 0.423 nan 8.240 nan 0.000 0.516 156 V N 1.020 120.862 119.914 -0.120 0.000 3.093 156 V HA 0.932 5.052 4.120 0.000 0.000 0.320 156 V C 0.293 176.287 176.094 -0.166 0.000 1.093 156 V CA -1.171 61.045 62.300 -0.141 0.000 1.016 156 V CB 1.147 32.920 31.823 -0.083 0.000 1.096 156 V HN 1.086 nan 8.190 nan 0.000 0.452 157 C N 1.375 120.577 119.300 -0.163 0.000 3.318 157 C HA 0.936 5.396 4.460 0.000 0.000 0.329 157 C C -0.485 174.405 174.990 -0.166 0.000 1.449 157 C CA -0.895 58.034 59.018 -0.149 0.000 1.397 157 C CB 1.595 29.278 27.740 -0.095 0.000 1.810 157 C HN 1.160 nan 8.230 nan 0.000 0.449 158 R N -0.286 120.124 120.500 -0.150 0.000 2.854 158 R HA 0.551 4.891 4.340 0.000 0.000 0.271 158 R C 1.007 177.237 176.300 -0.116 0.000 0.994 158 R CA -0.809 55.197 56.100 -0.156 0.000 0.945 158 R CB 1.238 31.428 30.300 -0.184 0.000 1.194 158 R HN 0.696 nan 8.270 nan 0.000 0.476 159 R N 0.798 121.238 120.500 -0.101 0.000 2.159 159 R HA -0.181 4.159 4.340 0.000 0.000 0.237 159 R C 0.580 176.830 176.300 -0.083 0.000 1.131 159 R CA 1.612 57.669 56.100 -0.072 0.000 0.982 159 R CB 0.102 30.365 30.300 -0.061 0.000 0.868 159 R HN 0.530 nan 8.270 nan 0.000 0.453 160 E N 0.026 120.151 120.200 -0.124 0.000 2.478 160 E HA 0.011 4.361 4.350 0.000 0.000 0.194 160 E C -0.246 176.160 176.600 -0.323 0.000 1.045 160 E CA 0.082 56.375 56.400 -0.178 0.000 0.868 160 E CB 0.153 29.755 29.700 -0.163 0.000 0.885 160 E HN 0.167 nan 8.360 nan 0.000 0.505 161 D N 0.258 120.507 120.400 -0.251 0.000 2.419 161 D HA -0.068 4.572 4.640 0.000 0.000 0.236 161 D C -0.388 175.773 176.300 -0.233 0.000 1.165 161 D CA 0.476 54.312 54.000 -0.273 0.000 0.882 161 D CB 0.366 41.095 40.800 -0.117 0.000 1.201 161 D HN 0.018 nan 8.370 nan 0.000 0.443 162 Y N 0.094 120.418 120.300 0.041 0.000 2.304 162 Y HA 0.060 4.610 4.550 -0.000 0.000 0.328 162 Y C 1.773 177.696 175.900 0.038 0.000 1.123 162 Y CA -0.817 57.308 58.100 0.043 0.000 1.218 162 Y CB 0.912 39.389 38.460 0.028 0.000 1.207 162 Y HN 0.130 nan 8.280 nan 0.000 0.495 163 V N 0.323 120.349 119.914 0.187 0.000 2.392 163 V HA -0.287 3.833 4.120 0.000 0.000 0.249 163 V C 1.833 177.958 176.094 0.051 0.000 1.059 163 V CA 1.588 63.932 62.300 0.073 0.000 1.051 163 V CB -0.522 31.264 31.823 -0.062 0.000 0.658 163 V HN 0.783 nan 8.190 nan 0.000 0.455 164 M N 0.860 120.493 119.600 0.056 0.000 2.065 164 M HA -0.148 4.332 4.480 0.000 0.000 0.259 164 M C 2.074 178.396 176.300 0.037 0.000 1.071 164 M CA 2.278 57.589 55.300 0.018 0.000 1.109 164 M CB -1.651 30.944 32.600 -0.010 0.000 1.313 164 M HN 0.438 nan 8.290 nan 0.000 0.408 165 D N 0.469 120.922 120.400 0.089 0.000 2.154 165 D HA -0.192 4.448 4.640 0.000 0.000 0.190 165 D C 2.006 178.387 176.300 0.136 0.000 1.003 165 D CA 1.441 55.497 54.000 0.093 0.000 0.849 165 D CB -0.444 40.466 40.800 0.184 0.000 0.942 165 D HN 0.252 nan 8.370 nan 0.000 0.446 166 I N 1.380 122.051 120.570 0.168 0.000 2.226 166 I HA -0.225 3.945 4.170 0.000 0.000 0.245 166 I C 2.490 178.677 176.117 0.118 0.000 1.100 166 I CA 0.891 62.296 61.300 0.175 0.000 1.374 166 I CB -0.813 37.250 38.000 0.106 0.000 1.057 166 I HN -0.062 nan 8.210 nan 0.000 0.413 167 A N 0.194 123.048 122.820 0.056 0.000 1.892 167 A HA -0.285 4.036 4.320 0.000 0.000 0.218 167 A C 2.350 179.941 177.584 0.011 0.000 1.188 167 A CA 2.014 54.065 52.037 0.023 0.000 0.631 167 A CB -0.628 18.368 19.000 -0.007 0.000 0.822 167 A HN 0.408 nan 8.150 nan 0.000 0.447 168 K N -1.357 119.029 120.400 -0.023 0.000 2.097 168 K HA -0.153 4.167 4.320 0.000 0.000 0.206 168 K C 2.013 178.557 176.600 -0.094 0.000 1.049 168 K CA 1.371 57.609 56.287 -0.082 0.000 0.933 168 K CB -0.389 32.025 32.500 -0.143 0.000 0.717 168 K HN 0.620 nan 8.250 nan 0.000 0.442 169 H N 1.014 120.090 119.070 0.011 0.000 2.353 169 H HA -0.067 4.489 4.556 0.000 0.000 0.300 169 H C 2.257 177.592 175.328 0.012 0.000 1.090 169 H CA 1.206 57.261 56.048 0.011 0.000 1.327 169 H CB -0.230 29.539 29.762 0.012 0.000 1.383 169 H HN 0.119 nan 8.280 nan 0.000 0.508 170 L N 0.085 121.389 121.223 0.134 0.000 2.127 170 L HA -0.175 4.165 4.340 0.000 0.000 0.211 170 L C 2.434 179.333 176.870 0.048 0.000 1.089 170 L CA 0.945 55.833 54.840 0.079 0.000 0.757 170 L CB -0.272 41.823 42.059 0.061 0.000 0.899 170 L HN 0.187 nan 8.230 nan 0.000 0.434 171 I N -1.038 119.550 120.570 0.029 0.000 2.364 171 I HA -0.161 4.009 4.170 0.000 0.000 0.241 171 I C 2.424 178.548 176.117 0.010 0.000 1.082 171 I CA 0.533 61.840 61.300 0.011 0.000 1.401 171 I CB -0.086 37.910 38.000 -0.005 0.000 1.126 171 I HN 0.059 nan 8.210 nan 0.000 0.429 172 E N 1.203 121.402 120.200 -0.000 0.000 2.147 172 E HA -0.261 4.089 4.350 0.000 0.000 0.199 172 E C 1.643 178.262 176.600 0.031 0.000 1.005 172 E CA 1.571 57.973 56.400 0.004 0.000 0.810 172 E CB 0.001 29.689 29.700 -0.019 0.000 0.736 172 E HN 0.160 nan 8.360 nan 0.000 0.460 173 K N -0.557 119.876 120.400 0.054 0.000 2.358 173 K HA 0.205 4.525 4.320 0.000 0.000 0.200 173 K C -0.479 176.146 176.600 0.042 0.000 1.030 173 K CA 0.055 56.376 56.287 0.056 0.000 1.097 173 K CB 0.578 33.125 32.500 0.079 0.000 0.862 173 K HN 0.032 nan 8.250 nan 0.000 0.534 174 Q N 0.616 120.438 119.800 0.036 0.000 2.463 174 Q HA -0.191 4.149 4.340 0.000 0.000 0.299 174 Q C -0.487 175.531 176.000 0.030 0.000 1.353 174 Q CA 0.741 56.560 55.803 0.027 0.000 0.828 174 Q CB -1.935 26.815 28.738 0.021 0.000 1.157 174 Q HN 0.489 nan 8.270 nan 0.000 0.436 175 I N -4.580 116.013 120.570 0.038 0.000 2.957 175 I HA 0.504 4.674 4.170 0.000 0.000 0.310 175 I C 0.633 176.776 176.117 0.043 0.000 1.063 175 I CA -0.942 60.383 61.300 0.042 0.000 1.033 175 I CB 1.838 39.869 38.000 0.051 0.000 1.230 175 I HN -0.171 nan 8.210 nan 0.000 0.447 176 D N 2.040 122.466 120.400 0.043 0.000 2.327 176 D HA 0.356 4.996 4.640 0.000 0.000 0.205 176 D C 0.143 176.477 176.300 0.056 0.000 0.989 176 D CA 0.498 54.521 54.000 0.037 0.000 0.873 176 D CB 0.677 41.489 40.800 0.020 0.000 0.955 176 D HN 0.763 nan 8.370 nan 0.000 0.515 177 A N 0.004 122.876 122.820 0.087 0.000 2.547 177 A HA 0.598 4.919 4.320 0.000 0.000 0.297 177 A C -1.443 176.234 177.584 0.155 0.000 1.056 177 A CA -0.685 51.433 52.037 0.135 0.000 0.688 177 A CB 1.027 20.130 19.000 0.172 0.000 1.282 177 A HN 0.097 nan 8.150 nan 0.000 0.400 178 L N 2.360 123.661 121.223 0.131 0.000 2.334 178 L HA 0.609 4.949 4.340 0.000 0.000 0.272 178 L C -2.276 174.593 176.870 -0.002 0.000 1.020 178 L CA -2.171 52.689 54.840 0.033 0.000 0.812 178 L CB 2.457 44.507 42.059 -0.014 0.000 1.264 178 L HN 0.501 nan 8.230 nan 0.000 0.439 179 P HA 0.185 nan 4.420 nan 0.000 0.288 179 P C -0.874 176.280 177.300 -0.244 0.000 1.267 179 P CA -0.426 62.321 63.100 -0.588 0.000 0.815 179 P CB 1.791 32.781 31.700 -1.184 0.000 0.989 180 V N 4.787 124.630 119.914 -0.117 0.000 2.368 180 V HA 0.185 4.306 4.120 0.000 0.000 0.266 180 V C 0.883 176.905 176.094 -0.120 0.000 1.045 180 V CA -0.310 61.935 62.300 -0.091 0.000 0.899 180 V CB -0.077 31.731 31.823 -0.024 0.000 1.006 180 V HN 0.452 nan 8.190 nan 0.000 0.470 181 I N 2.190 122.651 120.570 -0.183 0.000 2.947 181 I HA 0.769 4.939 4.170 0.000 0.000 0.314 181 I C -0.365 175.619 176.117 -0.223 0.000 1.028 181 I CA -0.848 60.326 61.300 -0.211 0.000 1.077 181 I CB 1.456 39.266 38.000 -0.318 0.000 1.274 181 I HN 0.498 nan 8.210 nan 0.000 0.485 182 K N 1.515 121.795 120.400 -0.199 0.000 2.507 182 K HA 0.286 4.606 4.320 0.000 0.000 0.251 182 K C -1.420 175.082 176.600 -0.164 0.000 0.943 182 K CA -0.506 55.681 56.287 -0.167 0.000 0.794 182 K CB 1.325 33.772 32.500 -0.089 0.000 1.188 182 K HN 0.728 nan 8.250 nan 0.000 0.428 183 D N 3.971 124.264 120.400 -0.178 0.000 2.383 183 D HA 0.020 4.660 4.640 0.000 0.000 0.245 183 D C 0.005 176.289 176.300 -0.026 0.000 1.263 183 D CA 0.582 54.520 54.000 -0.103 0.000 0.936 183 D CB 0.919 41.656 40.800 -0.105 0.000 1.053 183 D HN 0.625 nan 8.370 nan 0.000 0.507 184 T N -0.988 113.575 114.554 0.015 0.000 2.922 184 T HA 0.186 4.536 4.350 0.000 0.000 0.281 184 T C 0.908 175.625 174.700 0.028 0.000 1.005 184 T CA -0.827 61.282 62.100 0.016 0.000 0.982 184 T CB 1.297 70.175 68.868 0.016 0.000 1.158 184 T HN 0.099 nan 8.240 nan 0.000 0.566 185 D N -0.826 119.586 120.400 0.019 0.000 2.336 185 D HA 0.084 4.724 4.640 0.000 0.000 0.229 185 D C 1.164 177.477 176.300 0.022 0.000 1.061 185 D CA 0.043 54.055 54.000 0.019 0.000 0.875 185 D CB 0.094 40.901 40.800 0.012 0.000 0.904 185 D HN 0.293 nan 8.370 nan 0.000 0.525 186 K N 0.069 120.486 120.400 0.029 0.000 2.190 186 K HA 0.309 4.629 4.320 0.000 0.000 0.202 186 K C 1.283 177.909 176.600 0.043 0.000 1.045 186 K CA 1.025 57.330 56.287 0.030 0.000 0.976 186 K CB 0.881 33.398 32.500 0.028 0.000 0.849 186 K HN 0.338 nan 8.250 nan 0.000 0.468 187 G N 0.240 109.087 108.800 0.078 0.000 2.334 187 G HA2 0.003 3.963 3.960 0.000 0.000 0.249 187 G HA3 0.003 3.963 3.960 0.000 0.000 0.249 187 G C -1.579 173.480 174.900 0.265 0.000 1.327 187 G CA -0.908 44.277 45.100 0.143 0.000 0.979 187 G HN -0.059 nan 8.290 nan 0.000 0.471 188 F N 3.358 123.284 119.950 -0.040 0.000 2.494 188 F HA 0.394 4.921 4.527 -0.000 0.000 0.351 188 F C 1.190 176.962 175.800 -0.047 0.000 1.205 188 F CA -0.504 57.465 58.000 -0.051 0.000 1.125 188 F CB 0.017 38.976 39.000 -0.068 0.000 1.268 188 F HN 0.242 nan 8.300 nan 0.000 0.593 189 E N 1.547 121.805 120.200 0.097 0.000 2.280 189 E HA 0.484 4.834 4.350 0.000 0.000 0.264 189 E C -0.827 175.782 176.600 0.015 0.000 1.064 189 E CA -0.891 55.538 56.400 0.049 0.000 0.900 189 E CB 2.283 32.001 29.700 0.030 0.000 1.123 189 E HN 0.122 nan 8.360 nan 0.000 0.418 190 V N 2.603 122.534 119.914 0.028 0.000 2.384 190 V HA 0.166 4.286 4.120 0.000 0.000 0.287 190 V C 0.321 176.441 176.094 0.043 0.000 1.020 190 V CA -0.273 62.044 62.300 0.030 0.000 0.850 190 V CB 0.771 32.648 31.823 0.090 0.000 0.987 190 V HN 0.584 nan 8.190 nan 0.000 0.436 191 I N 1.573 122.157 120.570 0.024 0.000 4.160 191 I HA 0.870 5.040 4.170 0.000 0.000 0.325 191 I C 0.517 176.656 176.117 0.036 0.000 1.455 191 I CA 0.060 61.374 61.300 0.023 0.000 1.142 191 I CB 0.681 38.677 38.000 -0.006 0.000 1.262 191 I HN 0.639 nan 8.210 nan 0.000 0.483 192 G N 1.159 110.004 108.800 0.075 0.000 2.315 192 G HA2 0.525 4.485 3.960 0.000 0.000 0.294 192 G HA3 0.525 4.485 3.960 0.000 0.000 0.294 192 G C -1.741 173.280 174.900 0.202 0.000 1.300 192 G CA -0.769 44.395 45.100 0.106 0.000 0.843 192 G HN 0.457 nan 8.290 nan 0.000 0.527 193 R N -1.844 118.773 120.500 0.195 0.000 2.888 193 R HA 0.888 5.228 4.340 0.000 0.000 0.264 193 R C -1.938 174.450 176.300 0.147 0.000 1.045 193 R CA -0.993 55.261 56.100 0.257 0.000 0.962 193 R CB 2.186 32.674 30.300 0.314 0.000 1.210 193 R HN 1.322 nan 8.270 nan 0.000 0.479 194 V N 0.836 120.836 119.914 0.143 0.000 2.851 194 V HA 0.654 4.774 4.120 0.000 0.000 0.307 194 V C -1.260 174.894 176.094 0.099 0.000 1.129 194 V CA 0.307 62.670 62.300 0.106 0.000 0.932 194 V CB 2.312 34.191 31.823 0.092 0.000 1.024 194 V HN 1.196 nan 8.190 nan 0.000 0.426 195 T N 2.195 116.794 114.554 0.076 0.000 2.754 195 T HA 0.454 4.804 4.350 0.000 0.000 0.296 195 T C 0.611 175.336 174.700 0.042 0.000 1.205 195 T CA -0.271 61.866 62.100 0.062 0.000 1.009 195 T CB 1.798 70.696 68.868 0.049 0.000 1.368 195 T HN 0.565 nan 8.240 nan 0.000 0.509 196 K N 0.067 120.486 120.400 0.031 0.000 2.211 196 K HA -0.071 4.249 4.320 0.000 0.000 0.204 196 K C 2.155 178.763 176.600 0.014 0.000 1.047 196 K CA 1.977 58.275 56.287 0.019 0.000 0.935 196 K CB -0.565 31.943 32.500 0.014 0.000 0.728 196 K HN 0.632 nan 8.250 nan 0.000 0.452 197 T N 0.980 115.545 114.554 0.017 0.000 2.674 197 T HA -0.128 4.223 4.350 0.000 0.000 0.265 197 T C 1.400 176.115 174.700 0.025 0.000 1.039 197 T CA 1.752 63.862 62.100 0.016 0.000 1.150 197 T CB -0.442 68.433 68.868 0.013 0.000 0.864 197 T HN 0.338 nan 8.240 nan 0.000 0.427 198 N N 1.153 119.876 118.700 0.039 0.000 2.060 198 N HA -0.121 4.619 4.740 0.000 0.000 0.195 198 N C 1.918 177.440 175.510 0.019 0.000 1.028 198 N CA 1.399 54.484 53.050 0.058 0.000 0.861 198 N CB -0.287 38.251 38.487 0.086 0.000 1.029 198 N HN 0.193 nan 8.380 nan 0.000 0.428 199 M N 0.338 119.938 119.600 -0.001 0.000 2.108 199 M HA -0.092 4.388 4.480 0.000 0.000 0.261 199 M C 1.938 178.219 176.300 -0.033 0.000 1.066 199 M CA 1.517 56.796 55.300 -0.035 0.000 1.107 199 M CB -1.559 31.028 32.600 -0.022 0.000 1.356 199 M HN 0.173 nan 8.290 nan 0.000 0.406 200 T N 0.689 115.236 114.554 -0.011 0.000 2.833 200 T HA -0.108 4.242 4.350 0.000 0.000 0.269 200 T C 1.934 176.633 174.700 -0.003 0.000 1.054 200 T CA 1.124 63.220 62.100 -0.008 0.000 1.135 200 T CB -0.040 68.829 68.868 0.000 0.000 0.869 200 T HN 0.419 nan 8.240 nan 0.000 0.466 201 K N 0.708 121.114 120.400 0.010 0.000 2.076 201 K HA 0.140 4.460 4.320 0.000 0.000 0.204 201 K C 2.184 178.796 176.600 0.021 0.000 1.051 201 K CA 0.888 57.192 56.287 0.029 0.000 0.949 201 K CB -0.255 32.281 32.500 0.060 0.000 0.726 201 K HN 0.326 nan 8.250 nan 0.000 0.443 202 I N 1.203 121.759 120.570 -0.023 0.000 2.423 202 I HA -0.253 3.917 4.170 0.000 0.000 0.254 202 I C 2.224 178.298 176.117 -0.071 0.000 1.151 202 I CA 0.748 61.985 61.300 -0.105 0.000 1.421 202 I CB -0.178 37.627 38.000 -0.326 0.000 1.079 202 I HN 0.094 nan 8.210 nan 0.000 0.431 203 L N -0.061 121.132 121.223 -0.050 0.000 2.270 203 L HA 0.007 4.347 4.340 0.000 0.000 0.210 203 L C 2.178 179.039 176.870 -0.016 0.000 1.104 203 L CA 1.310 56.127 54.840 -0.038 0.000 0.804 203 L CB -0.057 41.981 42.059 -0.034 0.000 0.937 203 L HN -0.068 nan 8.230 nan 0.000 0.450 204 V N -1.367 118.544 119.914 -0.004 0.000 2.379 204 V HA -0.169 3.951 4.120 0.000 0.000 0.245 204 V C 2.515 178.617 176.094 0.012 0.000 1.044 204 V CA 1.651 63.954 62.300 0.005 0.000 1.036 204 V CB -0.506 31.324 31.823 0.012 0.000 0.664 204 V HN 0.424 nan 8.190 nan 0.000 0.453 205 S N 0.298 116.011 115.700 0.021 0.000 2.370 205 S HA -0.139 4.331 4.470 0.000 0.000 0.226 205 S C 1.917 176.532 174.600 0.024 0.000 1.033 205 S CA 1.599 59.821 58.200 0.037 0.000 1.011 205 S CB -0.366 62.878 63.200 0.074 0.000 0.852 205 S HN 0.462 nan 8.310 nan 0.000 0.457 206 L N 1.547 122.774 121.223 0.007 0.000 2.083 206 L HA -0.100 4.240 4.340 0.000 0.000 0.209 206 L C 2.706 179.576 176.870 0.001 0.000 1.083 206 L CA 1.431 56.271 54.840 -0.000 0.000 0.752 206 L CB -0.717 41.330 42.059 -0.019 0.000 0.899 206 L HN 0.429 nan 8.230 nan 0.000 0.433 207 S N -1.135 114.565 115.700 -0.001 0.000 2.453 207 S HA -0.105 4.365 4.470 0.000 0.000 0.231 207 S C 1.576 176.178 174.600 0.004 0.000 1.005 207 S CA 0.725 58.925 58.200 -0.000 0.000 0.949 207 S CB -0.123 63.076 63.200 -0.002 0.000 0.774 207 S HN 0.354 nan 8.310 nan 0.000 0.510 208 E N 1.531 121.737 120.200 0.009 0.000 2.463 208 E HA 0.167 4.517 4.350 0.000 0.000 0.193 208 E C 0.101 176.710 176.600 0.014 0.000 1.041 208 E CA -0.164 56.243 56.400 0.011 0.000 0.879 208 E CB -0.498 29.211 29.700 0.014 0.000 0.997 208 E HN 0.628 nan 8.360 nan 0.000 0.478 209 N N 2.023 120.731 118.700 0.013 0.000 2.667 209 N HA -0.226 4.514 4.740 0.000 0.000 0.263 209 N C -0.423 175.100 175.510 0.022 0.000 1.038 209 N CA 0.743 53.803 53.050 0.015 0.000 0.749 209 N CB -0.954 37.539 38.487 0.011 0.000 0.892 209 N HN 0.247 nan 8.380 nan 0.000 0.546 210 E N -0.216 120.003 120.200 0.031 0.000 2.630 210 E HA 0.260 4.610 4.350 0.000 0.000 0.218 210 E C -0.015 176.620 176.600 0.057 0.000 0.977 210 E CA -0.171 56.252 56.400 0.039 0.000 1.038 210 E CB 0.679 30.404 29.700 0.040 0.000 1.051 210 E HN 0.476 nan 8.360 nan 0.000 0.487 211 I N 2.048 122.655 120.570 0.062 0.000 2.404 211 I HA 0.271 4.441 4.170 0.000 0.000 0.293 211 I C -0.249 175.909 176.117 0.069 0.000 0.992 211 I CA -0.878 60.477 61.300 0.091 0.000 1.149 211 I CB 1.416 39.486 38.000 0.118 0.000 1.315 211 I HN 0.031 nan 8.210 nan 0.000 0.446 212 L N 0.000 121.266 121.223 0.072 0.000 2.949 212 L HA 0.000 4.340 4.340 0.000 0.000 0.249 212 L CA 0.000 54.874 54.840 0.057 0.000 0.813 212 L CB 0.000 42.095 42.059 0.060 0.000 0.961 212 L HN 0.000 nan 8.230 nan 0.000 0.502