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 1p1c_1_B DATA FIRST_RESID 43 DATA SEQUENCE RWETPYMHSL AAAAASRGGR VLEVGFGMAI AASRVQQAPI KEHWIIECND DATA SEQUENCE GVFQRLQNWA LKQPHKVVPL KGLWEEVAPT LPDGHFDGIL YDTYPLSEET DATA SEQUENCE WHTHQFNFIK THAFRLLKPG GILTYCNLTS WGELMKSKYT DITAMFEETQ DATA SEQUENCE VPALLEAGFQ RENICTEVMA LVPPADCRYY AFPQMITPLV TKH 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 43 R HA 0.000 nan 4.340 nan 0.000 0.208 43 R C 0.000 176.287 176.300 -0.021 0.000 0.893 43 R CA 0.000 56.081 56.100 -0.032 0.000 0.921 43 R CB 0.000 30.218 30.300 -0.137 0.000 0.687 44 W N 4.170 125.469 121.300 -0.002 0.000 2.425 44 W HA -0.072 4.503 4.660 -0.141 0.000 0.277 44 W C 0.643 177.157 176.519 -0.009 0.000 1.231 44 W CA 1.342 58.684 57.345 -0.004 0.000 1.248 44 W CB 0.001 29.462 29.460 0.001 0.000 1.117 44 W HN 0.514 nan 8.180 nan 0.000 0.568 45 E N 0.989 120.611 120.200 -0.963 0.000 2.479 45 E HA -0.010 4.259 4.350 -0.136 0.000 0.193 45 E C 1.510 177.857 176.600 -0.421 0.000 1.049 45 E CA 0.660 56.494 56.400 -0.943 0.000 0.870 45 E CB -0.957 28.006 29.700 -1.228 0.000 0.944 45 E HN 0.026 nan 8.360 nan 0.000 0.492 46 T N 2.642 116.992 114.554 -0.340 0.000 2.653 46 T HA -0.138 4.130 4.350 -0.136 0.000 0.268 46 T C -0.875 173.575 174.700 -0.417 0.000 1.035 46 T CA 2.218 64.083 62.100 -0.391 0.000 1.154 46 T CB -1.077 67.600 68.868 -0.319 0.000 0.862 46 T HN 0.258 nan 8.240 nan 0.000 0.441 47 P HA -0.092 nan 4.420 nan 0.000 0.218 47 P C 1.059 178.371 177.300 0.020 0.000 1.148 47 P CA 1.031 64.115 63.100 -0.025 0.000 0.822 47 P CB -0.139 31.594 31.700 0.055 0.000 0.784 48 Y N -0.657 119.541 120.300 -0.171 0.000 2.184 48 Y HA -0.186 4.282 4.550 -0.137 0.000 0.290 48 Y C 2.261 178.077 175.900 -0.140 0.000 1.129 48 Y CA 1.108 59.122 58.100 -0.144 0.000 1.144 48 Y CB -0.398 37.930 38.460 -0.221 0.000 0.995 48 Y HN -0.237 nan 8.280 nan 0.000 0.513 49 M N -0.165 119.256 119.600 -0.297 0.000 2.106 49 M HA -0.298 4.101 4.480 -0.136 0.000 0.259 49 M C 1.887 178.065 176.300 -0.203 0.000 1.068 49 M CA 1.902 56.992 55.300 -0.351 0.000 1.100 49 M CB -1.688 30.707 32.600 -0.342 0.000 1.351 49 M HN 0.513 nan 8.290 nan 0.000 0.404 50 H N -1.397 117.584 119.070 -0.149 0.000 2.457 50 H HA -0.062 4.413 4.556 -0.135 0.000 0.294 50 H C 2.422 177.690 175.328 -0.100 0.000 1.064 50 H CA 1.167 57.157 56.048 -0.097 0.000 1.330 50 H CB 0.206 29.938 29.762 -0.050 0.000 1.395 50 H HN 0.361 nan 8.280 nan 0.000 0.541 51 S N 0.371 116.069 115.700 -0.004 0.000 2.368 51 S HA -0.083 4.306 4.470 -0.136 0.000 0.224 51 S C 2.052 176.584 174.600 -0.113 0.000 1.029 51 S CA 0.605 58.782 58.200 -0.038 0.000 0.988 51 S CB -0.132 63.068 63.200 0.001 0.000 0.838 51 S HN 0.312 nan 8.310 nan 0.000 0.462 52 L N 0.964 122.039 121.223 -0.247 0.000 2.056 52 L HA -0.003 4.256 4.340 -0.136 0.000 0.207 52 L C 3.002 179.802 176.870 -0.117 0.000 1.078 52 L CA 1.119 55.816 54.840 -0.238 0.000 0.749 52 L CB -0.799 41.031 42.059 -0.383 0.000 0.901 52 L HN 0.417 nan 8.230 nan 0.000 0.433 53 A N 0.345 123.115 122.820 -0.084 0.000 1.845 53 A HA -0.186 4.053 4.320 -0.136 0.000 0.215 53 A C 2.552 180.118 177.584 -0.030 0.000 1.195 53 A CA 1.801 53.820 52.037 -0.030 0.000 0.616 53 A CB -0.863 18.151 19.000 0.023 0.000 0.832 53 A HN 0.375 nan 8.150 nan 0.000 0.443 54 A N -0.297 122.507 122.820 -0.027 0.000 1.940 54 A HA 0.089 4.327 4.320 -0.136 0.000 0.219 54 A C 2.465 180.032 177.584 -0.029 0.000 1.176 54 A CA 2.346 54.365 52.037 -0.029 0.000 0.631 54 A CB -0.953 18.033 19.000 -0.024 0.000 0.814 54 A HN 1.099 nan 8.150 nan 0.000 0.446 55 A N -0.437 122.364 122.820 -0.032 0.000 1.897 55 A HA 0.259 4.497 4.320 -0.136 0.000 0.215 55 A C 2.451 180.027 177.584 -0.014 0.000 1.181 55 A CA 1.803 53.826 52.037 -0.024 0.000 0.620 55 A CB -0.868 18.114 19.000 -0.030 0.000 0.821 55 A HN 1.049 nan 8.150 nan 0.000 0.443 56 A N -0.567 122.244 122.820 -0.014 0.000 2.014 56 A HA 0.352 4.590 4.320 -0.136 0.000 0.218 56 A C 2.171 179.747 177.584 -0.014 0.000 1.163 56 A CA 1.504 53.541 52.037 0.001 0.000 0.652 56 A CB -0.554 18.449 19.000 0.006 0.000 0.808 56 A HN 0.989 nan 8.150 nan 0.000 0.449 57 A N 0.177 122.977 122.820 -0.034 0.000 2.251 57 A HA 0.206 4.445 4.320 -0.136 0.000 0.209 57 A C 2.019 179.578 177.584 -0.042 0.000 1.187 57 A CA 1.060 53.066 52.037 -0.053 0.000 0.823 57 A CB -0.703 18.256 19.000 -0.068 0.000 0.846 57 A HN 0.868 nan 8.150 nan 0.000 0.486 58 S N -0.344 115.339 115.700 -0.027 0.000 2.584 58 S HA -0.058 4.331 4.470 -0.136 0.000 0.240 58 S C 1.348 175.936 174.600 -0.020 0.000 0.975 58 S CA 0.731 58.917 58.200 -0.022 0.000 0.949 58 S CB -0.171 63.020 63.200 -0.015 0.000 0.761 58 S HN 0.504 nan 8.310 nan 0.000 0.536 59 R N 0.352 120.840 120.500 -0.020 0.000 2.531 59 R HA 0.364 4.623 4.340 -0.136 0.000 0.316 59 R C 1.408 177.690 176.300 -0.031 0.000 0.955 59 R CA 0.437 56.525 56.100 -0.019 0.000 1.120 59 R CB -0.367 29.928 30.300 -0.007 0.000 1.361 59 R HN 0.490 nan 8.270 nan 0.000 0.534 60 G N 0.747 109.521 108.800 -0.043 0.000 2.645 60 G HA2 -0.069 3.810 3.960 -0.136 0.000 0.246 60 G HA3 -0.069 3.810 3.960 -0.136 0.000 0.246 60 G C 0.442 175.313 174.900 -0.048 0.000 1.322 60 G CA 0.098 45.161 45.100 -0.062 0.000 0.898 60 G HN 0.661 nan 8.290 nan 0.000 0.573 61 G N -0.856 107.913 108.800 -0.053 0.000 2.562 61 G HA2 0.053 3.931 3.960 -0.136 0.000 0.250 61 G HA3 0.053 3.931 3.960 -0.136 0.000 0.250 61 G C 0.289 175.186 174.900 -0.005 0.000 1.269 61 G CA 1.129 46.206 45.100 -0.038 0.000 0.919 61 G HN 1.723 nan 8.290 nan 0.000 0.574 62 R N -0.288 120.204 120.500 -0.013 0.000 2.248 62 R HA 0.515 4.773 4.340 -0.136 0.000 0.328 62 R C -0.078 176.330 176.300 0.180 0.000 1.067 62 R CA -0.339 55.792 56.100 0.051 0.000 0.924 62 R CB 0.473 30.652 30.300 -0.201 0.000 1.013 62 R HN 0.511 nan 8.270 nan 0.000 0.454 63 V N 6.148 126.188 119.914 0.209 0.000 2.472 63 V HA 0.308 4.347 4.120 -0.136 0.000 0.290 63 V C -0.523 175.663 176.094 0.153 0.000 1.037 63 V CA -0.931 61.458 62.300 0.149 0.000 0.908 63 V CB 1.519 33.352 31.823 0.017 0.000 0.985 63 V HN 0.568 nan 8.190 nan 0.000 0.454 64 L N 4.397 125.553 121.223 -0.112 0.000 2.287 64 L HA 0.582 4.841 4.340 -0.136 0.000 0.287 64 L C -0.215 176.637 176.870 -0.030 0.000 1.022 64 L CA 0.130 54.789 54.840 -0.301 0.000 0.814 64 L CB 1.248 42.717 42.059 -0.984 0.000 1.217 64 L HN 0.846 nan 8.230 nan 0.000 0.420 65 E N 4.555 124.810 120.200 0.091 0.000 2.182 65 E HA 0.468 4.736 4.350 -0.136 0.000 0.258 65 E C -1.717 174.883 176.600 -0.002 0.000 0.879 65 E CA -0.698 55.747 56.400 0.074 0.000 0.754 65 E CB 1.507 31.334 29.700 0.211 0.000 1.162 65 E HN 0.498 nan 8.360 nan 0.000 0.419 66 V N 3.804 123.649 119.914 -0.115 0.000 2.407 66 V HA 0.643 4.681 4.120 -0.136 0.000 0.278 66 V C 0.509 176.450 176.094 -0.255 0.000 1.037 66 V CA 0.328 62.520 62.300 -0.181 0.000 0.900 66 V CB 1.055 32.671 31.823 -0.345 0.000 0.983 66 V HN 0.943 nan 8.190 nan 0.000 0.459 67 G N 3.886 112.581 108.800 -0.174 0.000 3.292 67 G HA2 -0.229 3.649 3.960 -0.136 0.000 0.636 67 G HA3 -0.229 3.649 3.960 -0.136 0.000 0.636 67 G C -0.249 174.580 174.900 -0.118 0.000 1.069 67 G CA 0.093 45.069 45.100 -0.206 0.000 0.890 67 G HN 0.773 nan 8.290 nan 0.000 0.427 68 F N 2.784 122.599 119.950 -0.225 0.000 2.270 68 F HA 0.306 4.750 4.527 -0.137 0.000 0.295 68 F C 2.326 177.971 175.800 -0.259 0.000 1.087 68 F CA 2.224 60.067 58.000 -0.261 0.000 1.365 68 F CB 0.004 38.858 39.000 -0.244 0.000 1.056 68 F HN 1.456 nan 8.300 nan 0.000 0.506 69 G N 1.061 109.746 108.800 -0.193 0.000 2.652 69 G HA2 -0.388 3.490 3.960 -0.136 0.000 0.318 69 G HA3 -0.388 3.490 3.960 -0.136 0.000 0.318 69 G C 0.562 175.244 174.900 -0.363 0.000 1.295 69 G CA 0.599 45.550 45.100 -0.248 0.000 0.999 69 G HN 0.202 nan 8.290 nan 0.000 0.548 70 M N 1.897 121.268 119.600 -0.381 0.000 2.505 70 M HA 0.501 4.899 4.480 -0.136 0.000 0.230 70 M C 1.943 177.906 176.300 -0.561 0.000 1.153 70 M CA 0.357 55.438 55.300 -0.366 0.000 0.997 70 M CB -1.133 31.333 32.600 -0.223 0.000 1.606 70 M HN 2.073 nan 8.290 nan 0.000 0.481 71 A N -0.157 122.097 122.820 -0.943 0.000 2.826 71 A HA -0.228 4.010 4.320 -0.136 0.000 0.274 71 A C 1.348 178.626 177.584 -0.511 0.000 1.443 71 A CA 0.910 52.279 52.037 -1.112 0.000 0.833 71 A CB -2.499 15.595 19.000 -1.510 0.000 1.023 71 A HN 0.481 nan 8.150 nan 0.000 0.600 72 I N -1.174 119.178 120.570 -0.364 0.000 2.353 72 I HA -0.122 3.967 4.170 -0.136 0.000 0.248 72 I C 2.602 178.655 176.117 -0.106 0.000 1.119 72 I CA 1.855 63.031 61.300 -0.206 0.000 1.417 72 I CB -0.181 37.660 38.000 -0.264 0.000 1.078 72 I HN 0.569 nan 8.210 nan 0.000 0.421 73 A N 0.041 122.760 122.820 -0.170 0.000 1.935 73 A HA 0.108 4.347 4.320 -0.136 0.000 0.214 73 A C 2.482 180.071 177.584 0.009 0.000 1.178 73 A CA 1.072 53.069 52.037 -0.068 0.000 0.640 73 A CB -0.803 18.111 19.000 -0.143 0.000 0.825 73 A HN 0.341 nan 8.150 nan 0.000 0.447 74 A N -0.211 122.547 122.820 -0.105 0.000 1.940 74 A HA -0.097 4.142 4.320 -0.136 0.000 0.219 74 A C 2.367 180.193 177.584 0.402 0.000 1.176 74 A CA 2.172 54.234 52.037 0.041 0.000 0.631 74 A CB -0.681 17.952 19.000 -0.611 0.000 0.814 74 A HN 0.433 nan 8.150 nan 0.000 0.446 75 S N -1.080 114.789 115.700 0.280 0.000 2.414 75 S HA -0.053 4.336 4.470 -0.136 0.000 0.227 75 S C 2.034 176.781 174.600 0.244 0.000 1.022 75 S CA 1.176 59.617 58.200 0.402 0.000 0.958 75 S CB -0.186 63.195 63.200 0.302 0.000 0.797 75 S HN 0.607 nan 8.310 nan 0.000 0.493 76 R N 1.780 122.382 120.500 0.170 0.000 2.148 76 R HA 0.134 4.393 4.340 -0.136 0.000 0.223 76 R C 1.715 178.049 176.300 0.057 0.000 1.088 76 R CA 0.913 57.038 56.100 0.042 0.000 0.985 76 R CB -1.028 29.302 30.300 0.050 0.000 0.880 76 R HN 0.251 nan 8.270 nan 0.000 0.451 77 V N 0.729 120.713 119.914 0.117 0.000 2.323 77 V HA -0.151 3.888 4.120 -0.136 0.000 0.244 77 V C 1.931 178.066 176.094 0.068 0.000 1.041 77 V CA 1.618 63.940 62.300 0.037 0.000 1.025 77 V CB -0.392 31.408 31.823 -0.038 0.000 0.656 77 V HN 0.361 nan 8.190 nan 0.000 0.451 78 Q N -0.399 119.550 119.800 0.247 0.000 2.561 78 Q HA -0.192 4.067 4.340 -0.136 0.000 0.217 78 Q C 1.881 178.038 176.000 0.262 0.000 0.980 78 Q CA 0.897 56.901 55.803 0.335 0.000 0.927 78 Q CB -0.080 28.875 28.738 0.362 0.000 0.980 78 Q HN 0.654 nan 8.270 nan 0.000 0.525 79 Q N -0.741 119.147 119.800 0.147 0.000 2.360 79 Q HA 0.172 4.430 4.340 -0.136 0.000 0.202 79 Q C 0.008 176.050 176.000 0.070 0.000 0.915 79 Q CA -0.095 55.763 55.803 0.091 0.000 0.943 79 Q CB 0.594 29.343 28.738 0.017 0.000 1.064 79 Q HN 0.233 nan 8.270 nan 0.000 0.511 80 A N 0.797 123.641 122.820 0.040 0.000 2.256 80 A HA 0.457 4.695 4.320 -0.136 0.000 0.318 80 A C -2.124 175.389 177.584 -0.117 0.000 1.103 80 A CA -1.425 50.591 52.037 -0.035 0.000 0.860 80 A CB 0.143 19.101 19.000 -0.069 0.000 1.182 80 A HN 0.047 nan 8.150 nan 0.000 0.501 81 P HA 0.106 nan 4.420 nan 0.000 0.269 81 P C -0.085 177.047 177.300 -0.279 0.000 1.461 81 P CA -0.070 62.934 63.100 -0.159 0.000 0.809 81 P CB -0.535 31.123 31.700 -0.070 0.000 1.503 82 I N 1.591 121.909 120.570 -0.420 0.000 3.045 82 I HA -0.131 3.957 4.170 -0.136 0.000 0.288 82 I C 2.006 177.887 176.117 -0.393 0.000 1.238 82 I CA 0.716 61.803 61.300 -0.355 0.000 1.396 82 I CB 0.532 38.342 38.000 -0.316 0.000 1.355 82 I HN 0.032 nan 8.210 nan 0.000 0.601 83 K N 3.402 123.723 120.400 -0.132 0.000 2.329 83 K HA 0.286 4.525 4.320 -0.136 0.000 0.198 83 K C -0.118 176.552 176.600 0.116 0.000 1.085 83 K CA 0.244 56.526 56.287 -0.010 0.000 0.961 83 K CB 0.408 32.915 32.500 0.011 0.000 0.971 83 K HN 0.588 nan 8.250 nan 0.000 0.502 84 E N 0.067 120.369 120.200 0.170 0.000 2.367 84 E HA 0.234 4.503 4.350 -0.136 0.000 0.273 84 E C -1.698 175.177 176.600 0.458 0.000 0.903 84 E CA -0.751 55.863 56.400 0.357 0.000 0.764 84 E CB 2.283 32.289 29.700 0.511 0.000 1.252 84 E HN 0.248 nan 8.360 nan 0.000 0.446 85 H N 1.418 120.752 119.070 0.441 0.000 3.092 85 H HA 0.238 4.712 4.556 -0.136 0.000 0.308 85 H C -1.515 174.090 175.328 0.462 0.000 1.047 85 H CA -0.807 55.498 56.048 0.428 0.000 1.466 85 H CB 0.679 30.652 29.762 0.353 0.000 1.597 85 H HN 0.345 nan 8.280 nan 0.000 0.512 86 W N 6.670 128.195 121.300 0.375 0.000 2.349 86 W HA 0.345 4.922 4.660 -0.137 0.000 0.309 86 W C -0.508 176.093 176.519 0.137 0.000 1.083 86 W CA -0.920 56.570 57.345 0.242 0.000 1.224 86 W CB 0.564 30.214 29.460 0.316 0.000 1.256 86 W HN 0.450 nan 8.180 nan 0.000 0.461 87 I N 4.083 124.780 120.570 0.211 0.000 2.499 87 I HA 0.561 4.650 4.170 -0.136 0.000 0.288 87 I C -1.109 175.074 176.117 0.109 0.000 1.048 87 I CA -0.800 60.568 61.300 0.113 0.000 1.062 87 I CB 0.937 38.931 38.000 -0.011 0.000 1.238 87 I HN 0.274 nan 8.210 nan 0.000 0.426 88 I N 5.794 126.428 120.570 0.106 0.000 2.440 88 I HA 0.548 4.636 4.170 -0.136 0.000 0.294 88 I C -0.421 175.734 176.117 0.062 0.000 0.995 88 I CA -0.352 61.010 61.300 0.104 0.000 1.306 88 I CB 1.544 39.620 38.000 0.127 0.000 1.407 88 I HN 0.627 nan 8.210 nan 0.000 0.501 89 E N 4.089 124.321 120.200 0.054 0.000 2.307 89 E HA 0.213 4.482 4.350 -0.136 0.000 0.280 89 E C -0.151 176.412 176.600 -0.062 0.000 0.900 89 E CA -0.778 55.641 56.400 0.032 0.000 0.790 89 E CB 1.170 30.958 29.700 0.147 0.000 1.261 89 E HN 0.698 nan 8.360 nan 0.000 0.405 90 C N 3.263 122.502 119.300 -0.103 0.000 2.485 90 C HA 0.329 4.707 4.460 -0.136 0.000 0.277 90 C C 1.060 175.982 174.990 -0.112 0.000 1.376 90 C CA -0.344 58.589 59.018 -0.142 0.000 1.759 90 C CB -0.748 26.902 27.740 -0.151 0.000 1.970 90 C HN 0.676 nan 8.230 nan 0.000 0.509 91 N N 1.809 120.477 118.700 -0.054 0.000 2.492 91 N HA -0.015 4.643 4.740 -0.136 0.000 0.262 91 N C 0.062 175.591 175.510 0.032 0.000 1.202 91 N CA 0.154 53.201 53.050 -0.005 0.000 0.926 91 N CB 0.586 39.089 38.487 0.026 0.000 1.078 91 N HN 0.363 nan 8.380 nan 0.000 0.454 92 D N 3.433 123.847 120.400 0.023 0.000 2.077 92 D HA -0.106 4.453 4.640 -0.136 0.000 0.193 92 D C 1.723 178.078 176.300 0.092 0.000 0.989 92 D CA 1.371 55.403 54.000 0.052 0.000 0.831 92 D CB -0.613 40.202 40.800 0.025 0.000 0.979 92 D HN 0.822 nan 8.370 nan 0.000 0.449 93 G N 0.709 109.546 108.800 0.061 0.000 2.442 93 G HA2 -0.215 3.664 3.960 -0.136 0.000 0.219 93 G HA3 -0.215 3.664 3.960 -0.136 0.000 0.219 93 G C 1.836 176.776 174.900 0.068 0.000 1.141 93 G CA 0.926 46.060 45.100 0.056 0.000 0.763 93 G HN 0.242 nan 8.290 nan 0.000 0.554 94 V N -0.192 119.773 119.914 0.085 0.000 2.453 94 V HA -0.016 4.023 4.120 -0.136 0.000 0.247 94 V C 2.239 178.376 176.094 0.072 0.000 1.048 94 V CA 1.364 63.727 62.300 0.104 0.000 1.049 94 V CB -0.539 31.353 31.823 0.116 0.000 0.672 94 V HN 0.394 nan 8.190 nan 0.000 0.457 95 F N 1.042 120.942 119.950 -0.083 0.000 2.102 95 F HA -0.229 4.216 4.527 -0.136 0.000 0.298 95 F C 2.740 178.460 175.800 -0.133 0.000 1.105 95 F CA 1.845 59.759 58.000 -0.143 0.000 1.239 95 F CB -0.062 38.875 39.000 -0.105 0.000 0.991 95 F HN 0.144 nan 8.300 nan 0.000 0.474 96 Q N -0.278 119.515 119.800 -0.012 0.000 2.181 96 Q HA -0.242 4.016 4.340 -0.136 0.000 0.205 96 Q C 2.231 178.159 176.000 -0.119 0.000 0.980 96 Q CA 1.349 57.105 55.803 -0.077 0.000 0.862 96 Q CB -0.445 28.298 28.738 0.008 0.000 0.905 96 Q HN 0.450 nan 8.270 nan 0.000 0.429 97 R N 0.443 120.896 120.500 -0.078 0.000 2.115 97 R HA -0.078 4.180 4.340 -0.136 0.000 0.226 97 R C 2.268 178.508 176.300 -0.099 0.000 1.100 97 R CA 0.661 56.750 56.100 -0.018 0.000 0.980 97 R CB -0.112 30.236 30.300 0.080 0.000 0.875 97 R HN 0.222 nan 8.270 nan 0.000 0.445 98 L N 1.278 122.236 121.223 -0.440 0.000 2.072 98 L HA -0.132 4.126 4.340 -0.136 0.000 0.205 98 L C 1.958 178.548 176.870 -0.466 0.000 1.079 98 L CA 1.658 55.946 54.840 -0.919 0.000 0.752 98 L CB -0.439 40.780 42.059 -1.400 0.000 0.906 98 L HN 0.086 nan 8.230 nan 0.000 0.436 99 Q N -0.160 119.328 119.800 -0.520 0.000 2.077 99 Q HA -0.288 3.971 4.340 -0.136 0.000 0.206 99 Q C 2.041 177.938 176.000 -0.171 0.000 0.989 99 Q CA 2.023 57.597 55.803 -0.382 0.000 0.853 99 Q CB -0.632 27.868 28.738 -0.397 0.000 0.907 99 Q HN 0.735 nan 8.270 nan 0.000 0.418 100 N N 0.131 118.771 118.700 -0.099 0.000 2.188 100 N HA -0.203 4.455 4.740 -0.136 0.000 0.184 100 N C 1.339 176.875 175.510 0.044 0.000 1.018 100 N CA 1.185 54.221 53.050 -0.024 0.000 0.858 100 N CB -0.347 38.144 38.487 0.007 0.000 0.989 100 N HN 0.382 nan 8.380 nan 0.000 0.426 101 W N 1.228 122.469 121.300 -0.097 0.000 2.354 101 W HA -0.014 4.566 4.660 -0.133 0.000 0.315 101 W C 2.330 178.815 176.519 -0.058 0.000 1.206 101 W CA 2.403 59.734 57.345 -0.022 0.000 1.290 101 W CB -0.800 28.723 29.460 0.106 0.000 1.152 101 W HN 0.166 nan 8.180 nan 0.000 0.489 102 A N 0.313 123.172 122.820 0.064 0.000 1.958 102 A HA -0.264 3.975 4.320 -0.136 0.000 0.221 102 A C 1.893 179.326 177.584 -0.251 0.000 1.178 102 A CA 2.099 54.042 52.037 -0.157 0.000 0.642 102 A CB -1.068 17.879 19.000 -0.087 0.000 0.816 102 A HN 0.368 nan 8.150 nan 0.000 0.453 103 L N -0.051 121.064 121.223 -0.179 0.000 2.046 103 L HA -0.162 4.097 4.340 -0.136 0.000 0.208 103 L C 2.169 178.923 176.870 -0.194 0.000 1.077 103 L CA 2.293 57.038 54.840 -0.157 0.000 0.747 103 L CB -0.976 41.019 42.059 -0.106 0.000 0.896 103 L HN 0.526 nan 8.230 nan 0.000 0.432 104 K N -0.879 119.376 120.400 -0.243 0.000 2.444 104 K HA 0.040 4.279 4.320 -0.136 0.000 0.193 104 K C 0.197 176.591 176.600 -0.344 0.000 1.024 104 K CA -0.215 55.926 56.287 -0.244 0.000 1.077 104 K CB 0.041 32.425 32.500 -0.194 0.000 0.833 104 K HN 0.183 nan 8.250 nan 0.000 0.517 105 Q N 1.772 121.292 119.800 -0.467 0.000 2.304 105 Q HA 0.074 4.332 4.340 -0.136 0.000 0.260 105 Q C -1.518 174.276 176.000 -0.344 0.000 0.965 105 Q CA -2.272 53.221 55.803 -0.517 0.000 0.898 105 Q CB 0.730 29.045 28.738 -0.705 0.000 1.196 105 Q HN 0.019 nan 8.270 nan 0.000 0.402 106 P HA -0.104 nan 4.420 nan 0.000 0.226 106 P C -0.644 176.286 177.300 -0.616 0.000 1.153 106 P CA 1.042 63.847 63.100 -0.492 0.000 0.777 106 P CB 0.391 31.735 31.700 -0.593 0.000 0.794 107 H N -0.693 118.351 119.070 -0.044 0.000 2.589 107 H HA 0.263 4.737 4.556 -0.136 0.000 0.351 107 H C 0.283 175.627 175.328 0.026 0.000 1.074 107 H CA -1.044 55.013 56.048 0.014 0.000 1.203 107 H CB 1.612 31.407 29.762 0.055 0.000 1.558 107 H HN -0.183 nan 8.280 nan 0.000 0.522 108 K N 3.227 123.709 120.400 0.137 0.000 2.473 108 K HA 0.036 4.275 4.320 -0.136 0.000 0.277 108 K C -0.552 176.123 176.600 0.124 0.000 1.052 108 K CA 0.051 56.386 56.287 0.080 0.000 1.114 108 K CB 0.188 32.736 32.500 0.080 0.000 0.869 108 K HN 0.401 nan 8.250 nan 0.000 0.481 109 V N 4.653 124.593 119.914 0.044 0.000 2.495 109 V HA 0.472 4.510 4.120 -0.136 0.000 0.298 109 V C -0.983 175.047 176.094 -0.107 0.000 1.031 109 V CA -0.751 61.585 62.300 0.060 0.000 0.871 109 V CB 1.651 33.534 31.823 0.100 0.000 0.988 109 V HN 0.558 nan 8.190 nan 0.000 0.432 110 V N 7.733 127.486 119.914 -0.267 0.000 2.334 110 V HA 0.792 4.830 4.120 -0.136 0.000 0.281 110 V C -2.660 173.265 176.094 -0.281 0.000 1.016 110 V CA -1.922 60.114 62.300 -0.440 0.000 0.832 110 V CB 1.600 32.823 31.823 -1.000 0.000 0.999 110 V HN 0.931 nan 8.190 nan 0.000 0.439 111 P HA 0.460 nan 4.420 nan 0.000 0.297 111 P C -1.325 176.084 177.300 0.182 0.000 1.319 111 P CA -0.499 62.593 63.100 -0.013 0.000 0.810 111 P CB 1.499 33.070 31.700 -0.215 0.000 0.947 112 L N 3.393 124.750 121.223 0.224 0.000 2.305 112 L HA 0.442 4.700 4.340 -0.136 0.000 0.284 112 L C 0.654 177.536 176.870 0.019 0.000 1.013 112 L CA -0.566 54.361 54.840 0.145 0.000 0.819 112 L CB 0.969 43.110 42.059 0.136 0.000 1.227 112 L HN 0.372 nan 8.230 nan 0.000 0.417 113 K N 2.193 122.364 120.400 -0.383 0.000 2.234 113 K HA 0.647 4.885 4.320 -0.136 0.000 0.282 113 K C 0.105 176.438 176.600 -0.445 0.000 1.039 113 K CA 0.240 55.943 56.287 -0.973 0.000 0.928 113 K CB 1.053 32.478 32.500 -1.791 0.000 1.039 113 K HN 0.828 nan 8.250 nan 0.000 0.470 114 G N 2.299 110.892 108.800 -0.344 0.000 2.331 114 G HA2 -0.040 3.838 3.960 -0.136 0.000 0.402 114 G HA3 -0.040 3.838 3.960 -0.136 0.000 0.402 114 G C -1.391 173.422 174.900 -0.145 0.000 1.275 114 G CA -1.021 43.953 45.100 -0.209 0.000 1.003 114 G HN 0.526 nan 8.290 nan 0.000 0.500 115 L N 1.286 122.419 121.223 -0.150 0.000 2.395 115 L HA 0.301 4.559 4.340 -0.136 0.000 0.269 115 L C 2.138 178.935 176.870 -0.122 0.000 1.133 115 L CA -0.635 54.087 54.840 -0.196 0.000 0.812 115 L CB 0.777 42.659 42.059 -0.294 0.000 1.125 115 L HN 0.855 nan 8.230 nan 0.000 0.452 116 W N 0.925 122.214 121.300 -0.020 0.000 2.421 116 W HA -0.100 4.477 4.660 -0.139 0.000 0.270 116 W C 0.992 177.513 176.519 0.004 0.000 1.233 116 W CA 0.418 57.777 57.345 0.024 0.000 1.226 116 W CB -0.414 29.121 29.460 0.126 0.000 1.121 116 W HN 0.649 nan 8.180 nan 0.000 0.579 117 E N 1.247 121.085 120.200 -0.603 0.000 2.160 117 E HA -0.195 4.073 4.350 -0.136 0.000 0.195 117 E C 1.767 178.289 176.600 -0.131 0.000 0.991 117 E CA 2.259 58.309 56.400 -0.583 0.000 0.810 117 E CB -0.176 29.083 29.700 -0.736 0.000 0.742 117 E HN 0.450 nan 8.360 nan 0.000 0.466 118 E N -1.151 118.985 120.200 -0.107 0.000 2.330 118 E HA 0.034 4.302 4.350 -0.136 0.000 0.200 118 E C 1.857 178.465 176.600 0.015 0.000 0.922 118 E CA 0.148 56.528 56.400 -0.033 0.000 0.935 118 E CB 0.520 30.183 29.700 -0.061 0.000 0.917 118 E HN -0.014 nan 8.360 nan 0.000 0.491 119 V N 1.510 121.440 119.914 0.025 0.000 2.283 119 V HA -0.210 3.828 4.120 -0.136 0.000 0.243 119 V C 2.376 178.531 176.094 0.101 0.000 1.039 119 V CA 1.866 64.208 62.300 0.070 0.000 1.016 119 V CB -0.744 31.132 31.823 0.088 0.000 0.650 119 V HN 0.313 nan 8.190 nan 0.000 0.449 120 A N 0.879 123.748 122.820 0.081 0.000 1.927 120 A HA -0.200 4.038 4.320 -0.136 0.000 0.220 120 A C 0.495 178.084 177.584 0.008 0.000 1.185 120 A CA 2.491 54.501 52.037 -0.046 0.000 0.639 120 A CB -2.107 16.596 19.000 -0.495 0.000 0.820 120 A HN 0.555 nan 8.150 nan 0.000 0.451 121 P HA -0.113 nan 4.420 nan 0.000 0.223 121 P C 1.358 178.752 177.300 0.155 0.000 1.144 121 P CA 1.788 65.037 63.100 0.248 0.000 0.783 121 P CB -0.350 31.491 31.700 0.234 0.000 0.771 122 T N -4.804 109.826 114.554 0.126 0.000 3.129 122 T HA 0.115 4.383 4.350 -0.136 0.000 0.251 122 T C 0.501 175.268 174.700 0.111 0.000 1.117 122 T CA 0.048 62.212 62.100 0.106 0.000 1.034 122 T CB -0.456 68.472 68.868 0.099 0.000 0.968 122 T HN -0.209 nan 8.240 nan 0.000 0.526 123 L N 3.679 124.989 121.223 0.145 0.000 2.289 123 L HA 0.547 4.806 4.340 -0.136 0.000 0.285 123 L C -2.104 174.783 176.870 0.029 0.000 1.049 123 L CA -2.617 52.298 54.840 0.124 0.000 0.804 123 L CB 1.217 43.469 42.059 0.322 0.000 1.195 123 L HN 0.060 nan 8.230 nan 0.000 0.428 124 P HA 0.175 nan 4.420 nan 0.000 0.276 124 P C -0.852 176.384 177.300 -0.107 0.000 1.244 124 P CA -0.641 62.371 63.100 -0.147 0.000 0.801 124 P CB 0.781 32.334 31.700 -0.245 0.000 1.006 125 D N 0.174 120.538 120.400 -0.060 0.000 2.390 125 D HA 0.240 4.798 4.640 -0.136 0.000 0.236 125 D C 1.343 177.600 176.300 -0.072 0.000 1.189 125 D CA 1.211 55.180 54.000 -0.051 0.000 0.887 125 D CB -0.433 40.336 40.800 -0.051 0.000 1.198 125 D HN 0.655 nan 8.370 nan 0.000 0.444 126 G N 0.523 109.274 108.800 -0.081 0.000 2.422 126 G HA2 -0.355 3.524 3.960 -0.136 0.000 0.301 126 G HA3 -0.355 3.524 3.960 -0.136 0.000 0.301 126 G C 0.661 175.474 174.900 -0.144 0.000 0.981 126 G CA 1.119 46.158 45.100 -0.101 0.000 0.994 126 G HN 0.682 nan 8.290 nan 0.000 0.514 127 H N -1.387 117.438 119.070 -0.408 0.000 2.595 127 H HA 0.458 4.932 4.556 -0.136 0.000 0.265 127 H C 0.545 175.277 175.328 -0.994 0.000 0.953 127 H CA 0.265 55.860 56.048 -0.755 0.000 1.197 127 H CB 0.240 29.357 29.762 -1.074 0.000 1.438 127 H HN 0.356 nan 8.280 nan 0.000 0.531 128 F N -0.301 119.574 119.950 -0.126 0.000 2.522 128 F HA 0.260 4.706 4.527 -0.135 0.000 0.324 128 F C 1.074 176.820 175.800 -0.090 0.000 1.077 128 F CA -1.057 56.857 58.000 -0.144 0.000 0.944 128 F CB 1.636 40.599 39.000 -0.063 0.000 1.175 128 F HN -0.025 nan 8.300 nan 0.000 0.468 129 D N 1.006 121.472 120.400 0.109 0.000 2.201 129 D HA 0.138 4.696 4.640 -0.136 0.000 0.209 129 D C 0.687 177.037 176.300 0.082 0.000 0.961 129 D CA 0.797 54.826 54.000 0.050 0.000 0.861 129 D CB 0.566 41.370 40.800 0.007 0.000 0.997 129 D HN 0.633 nan 8.370 nan 0.000 0.486 130 G N 0.350 109.215 108.800 0.108 0.000 2.620 130 G HA2 0.610 4.488 3.960 -0.136 0.000 0.301 130 G HA3 0.610 4.488 3.960 -0.136 0.000 0.301 130 G C -1.196 173.758 174.900 0.090 0.000 1.347 130 G CA -0.473 44.679 45.100 0.087 0.000 0.971 130 G HN -0.031 nan 8.290 nan 0.000 0.488 131 I N 1.219 121.850 120.570 0.101 0.000 2.545 131 I HA 0.399 4.487 4.170 -0.136 0.000 0.292 131 I C -1.232 174.947 176.117 0.104 0.000 1.040 131 I CA -0.999 60.359 61.300 0.096 0.000 1.068 131 I CB 2.416 40.535 38.000 0.197 0.000 1.251 131 I HN 0.267 nan 8.210 nan 0.000 0.424 132 L N 7.596 128.856 121.223 0.061 0.000 2.342 132 L HA 0.412 4.671 4.340 -0.136 0.000 0.276 132 L C -1.711 175.155 176.870 -0.007 0.000 0.997 132 L CA -0.566 54.298 54.840 0.040 0.000 0.838 132 L CB 0.938 43.002 42.059 0.007 0.000 1.224 132 L HN 0.487 nan 8.230 nan 0.000 0.416 133 Y N 4.441 124.659 120.300 -0.136 0.000 2.478 133 Y HA 0.538 5.005 4.550 -0.138 0.000 0.329 133 Y C -0.886 174.897 175.900 -0.195 0.000 0.967 133 Y CA -0.310 57.602 58.100 -0.314 0.000 1.255 133 Y CB 0.854 39.017 38.460 -0.495 0.000 1.103 133 Y HN 0.693 nan 8.280 nan 0.000 0.497 134 D N 4.567 124.643 120.400 -0.540 0.000 2.408 134 D HA 0.322 4.881 4.640 -0.136 0.000 0.261 134 D C -0.928 175.020 176.300 -0.587 0.000 1.190 134 D CA 0.091 53.816 54.000 -0.458 0.000 0.910 134 D CB 1.128 41.747 40.800 -0.302 0.000 1.097 134 D HN 0.538 nan 8.370 nan 0.000 0.522 135 T N 1.526 115.646 114.554 -0.723 0.000 2.831 135 T HA 0.563 4.832 4.350 -0.136 0.000 0.287 135 T C -1.042 173.421 174.700 -0.395 0.000 1.070 135 T CA -0.608 61.108 62.100 -0.640 0.000 1.010 135 T CB 0.953 69.345 68.868 -0.793 0.000 1.264 135 T HN 0.248 nan 8.240 nan 0.000 0.532 136 Y N -0.962 119.086 120.300 -0.419 0.000 2.562 136 Y HA 0.781 5.254 4.550 -0.127 0.000 0.343 136 Y C -2.939 172.557 175.900 -0.672 0.000 1.025 136 Y CA -3.255 54.572 58.100 -0.454 0.000 1.082 136 Y CB 0.283 38.536 38.460 -0.344 0.000 1.264 136 Y HN 0.314 nan 8.280 nan 0.000 0.478 137 P HA -0.017 nan 4.420 nan 0.000 0.267 137 P C -0.112 177.222 177.300 0.055 0.000 1.200 137 P CA -0.107 62.864 63.100 -0.216 0.000 0.772 137 P CB 0.964 32.600 31.700 -0.106 0.000 0.855 138 L N 0.903 122.171 121.223 0.075 0.000 2.357 138 L HA 0.170 4.428 4.340 -0.136 0.000 0.211 138 L C 1.099 178.047 176.870 0.131 0.000 1.075 138 L CA 1.318 56.229 54.840 0.118 0.000 0.830 138 L CB -0.620 41.467 42.059 0.047 0.000 0.996 138 L HN 0.419 nan 8.230 nan 0.000 0.467 139 S N -1.472 114.330 115.700 0.171 0.000 2.709 139 S HA 0.230 4.619 4.470 -0.136 0.000 0.302 139 S C 0.848 175.616 174.600 0.279 0.000 1.127 139 S CA -0.253 58.052 58.200 0.175 0.000 0.905 139 S CB 1.182 64.458 63.200 0.126 0.000 1.151 139 S HN 0.314 nan 8.310 nan 0.000 0.510 140 E N 0.356 120.660 120.200 0.174 0.000 2.427 140 E HA -0.009 4.259 4.350 -0.136 0.000 0.196 140 E C 0.391 177.088 176.600 0.161 0.000 1.028 140 E CA 0.566 57.028 56.400 0.105 0.000 0.864 140 E CB -0.081 29.555 29.700 -0.108 0.000 0.813 140 E HN 0.696 nan 8.360 nan 0.000 0.514 141 E N 0.919 121.221 120.200 0.169 0.000 2.478 141 E HA -0.024 4.244 4.350 -0.136 0.000 0.194 141 E C 1.147 177.886 176.600 0.233 0.000 1.045 141 E CA 1.138 57.640 56.400 0.171 0.000 0.868 141 E CB 0.734 30.509 29.700 0.124 0.000 0.885 141 E HN 0.422 nan 8.360 nan 0.000 0.505 142 T N -3.835 110.893 114.554 0.290 0.000 3.170 142 T HA 0.049 4.317 4.350 -0.136 0.000 0.288 142 T C 1.135 176.067 174.700 0.386 0.000 0.992 142 T CA -0.652 61.638 62.100 0.317 0.000 0.909 142 T CB -0.423 68.627 68.868 0.303 0.000 1.133 142 T HN 0.186 nan 8.240 nan 0.000 0.530 143 W N 2.266 123.644 121.300 0.130 0.000 2.290 143 W HA -0.268 4.405 4.660 0.021 0.000 0.323 143 W C 1.438 177.936 176.519 -0.034 0.000 1.260 143 W CA 1.608 58.970 57.345 0.029 0.000 1.266 143 W CB -0.168 29.236 29.460 -0.093 0.000 1.149 143 W HN 0.497 nan 8.180 nan 0.000 0.482 144 H N -1.995 117.259 119.070 0.306 0.000 2.586 144 H HA 0.064 4.537 4.556 -0.138 0.000 0.273 144 H C 1.758 177.085 175.328 -0.002 0.000 0.997 144 H CA 1.579 57.723 56.048 0.160 0.000 1.177 144 H CB 0.277 30.207 29.762 0.280 0.000 1.471 144 H HN 0.169 nan 8.280 nan 0.000 0.538 145 T N -2.538 112.069 114.554 0.088 0.000 3.016 145 T HA -0.066 4.202 4.350 -0.136 0.000 0.271 145 T C 1.601 176.179 174.700 -0.203 0.000 0.968 145 T CA -0.038 62.025 62.100 -0.062 0.000 0.891 145 T CB -0.333 68.725 68.868 0.316 0.000 1.149 145 T HN 0.401 nan 8.240 nan 0.000 0.524 146 H N 2.188 121.245 119.070 -0.021 0.000 2.492 146 H HA -0.091 4.381 4.556 -0.140 0.000 0.296 146 H C 2.119 177.464 175.328 0.027 0.000 1.095 146 H CA 1.852 57.964 56.048 0.106 0.000 1.281 146 H CB -0.339 29.538 29.762 0.191 0.000 1.374 146 H HN 0.516 nan 8.280 nan 0.000 0.545 147 Q N 0.756 120.173 119.800 -0.637 0.000 2.230 147 Q HA -0.108 4.150 4.340 -0.136 0.000 0.202 147 Q C 1.614 177.305 176.000 -0.516 0.000 0.963 147 Q CA 1.031 56.418 55.803 -0.695 0.000 0.866 147 Q CB -0.742 27.529 28.738 -0.778 0.000 0.931 147 Q HN 0.654 nan 8.270 nan 0.000 0.452 148 F N 1.754 121.605 119.950 -0.165 0.000 2.451 148 F HA -0.020 4.425 4.527 -0.136 0.000 0.299 148 F C 2.021 177.791 175.800 -0.050 0.000 1.101 148 F CA 0.337 58.272 58.000 -0.109 0.000 1.436 148 F CB -0.051 38.927 39.000 -0.037 0.000 1.074 148 F HN 0.157 nan 8.300 nan 0.000 0.553 149 N N 0.155 118.964 118.700 0.182 0.000 2.305 149 N HA -0.112 4.546 4.740 -0.136 0.000 0.179 149 N C 1.764 177.340 175.510 0.109 0.000 1.019 149 N CA 0.767 53.958 53.050 0.236 0.000 0.869 149 N CB -0.480 38.272 38.487 0.442 0.000 1.000 149 N HN 0.255 nan 8.380 nan 0.000 0.431 150 F N 2.472 122.182 119.950 -0.400 0.000 2.051 150 F HA -0.071 4.375 4.527 -0.136 0.000 0.296 150 F C 2.206 177.782 175.800 -0.374 0.000 1.122 150 F CA 1.140 58.613 58.000 -0.879 0.000 1.201 150 F CB -0.488 37.497 39.000 -1.691 0.000 0.978 150 F HN -0.163 nan 8.300 nan 0.000 0.472 151 I N 0.727 121.118 120.570 -0.299 0.000 2.091 151 I HA -0.378 3.710 4.170 -0.136 0.000 0.239 151 I C 2.496 178.537 176.117 -0.125 0.000 1.061 151 I CA 1.969 63.166 61.300 -0.171 0.000 1.317 151 I CB -0.528 37.451 38.000 -0.036 0.000 1.031 151 I HN 0.143 nan 8.210 nan 0.000 0.401 152 K N -0.194 120.157 120.400 -0.082 0.000 2.026 152 K HA -0.136 4.102 4.320 -0.136 0.000 0.208 152 K C 2.011 178.519 176.600 -0.153 0.000 1.048 152 K CA 2.036 58.266 56.287 -0.095 0.000 0.929 152 K CB -0.269 32.201 32.500 -0.050 0.000 0.713 152 K HN 0.376 nan 8.250 nan 0.000 0.439 153 T N -0.421 114.008 114.554 -0.207 0.000 3.014 153 T HA 0.012 4.280 4.350 -0.136 0.000 0.263 153 T C 1.270 175.554 174.700 -0.694 0.000 1.078 153 T CA 0.744 62.611 62.100 -0.389 0.000 1.135 153 T CB 0.035 68.689 68.868 -0.357 0.000 0.895 153 T HN 0.295 nan 8.240 nan 0.000 0.480 154 H N -0.664 118.195 119.070 -0.352 0.000 3.067 154 H HA 0.491 4.965 4.556 -0.137 0.000 0.241 154 H C 2.491 177.533 175.328 -0.478 0.000 0.961 154 H CA 0.519 56.311 56.048 -0.427 0.000 1.123 154 H CB -0.137 29.303 29.762 -0.536 0.000 1.448 154 H HN 0.316 nan 8.280 nan 0.000 0.457 155 A N 1.748 124.220 122.820 -0.580 0.000 1.841 155 A HA -0.209 4.029 4.320 -0.136 0.000 0.216 155 A C 2.134 179.775 177.584 0.095 0.000 1.199 155 A CA 1.730 53.653 52.037 -0.192 0.000 0.621 155 A CB -1.239 17.757 19.000 -0.006 0.000 0.835 155 A HN 0.282 nan 8.150 nan 0.000 0.445 156 F N 1.509 121.411 119.950 -0.080 0.000 2.120 156 F HA -0.288 4.157 4.527 -0.136 0.000 0.300 156 F C 2.629 178.336 175.800 -0.154 0.000 1.095 156 F CA 2.332 60.183 58.000 -0.249 0.000 1.249 156 F CB -0.091 38.575 39.000 -0.557 0.000 0.995 156 F HN 0.352 nan 8.300 nan 0.000 0.480 157 R N -0.546 119.911 120.500 -0.071 0.000 2.090 157 R HA -0.102 4.157 4.340 -0.136 0.000 0.228 157 R C 1.697 177.946 176.300 -0.085 0.000 1.110 157 R CA 1.369 57.404 56.100 -0.109 0.000 0.973 157 R CB -0.869 29.410 30.300 -0.035 0.000 0.869 157 R HN 0.269 nan 8.270 nan 0.000 0.440 158 L N 1.288 122.515 121.223 0.006 0.000 2.313 158 L HA 0.189 4.447 4.340 -0.136 0.000 0.214 158 L C 0.866 177.805 176.870 0.115 0.000 1.119 158 L CA 0.746 55.659 54.840 0.122 0.000 0.809 158 L CB -0.453 41.803 42.059 0.329 0.000 0.933 158 L HN 0.157 nan 8.230 nan 0.000 0.449 159 L N 0.435 121.690 121.223 0.052 0.000 2.380 159 L HA 0.080 4.339 4.340 -0.136 0.000 0.273 159 L C 0.696 177.541 176.870 -0.042 0.000 1.138 159 L CA 0.008 54.882 54.840 0.056 0.000 0.832 159 L CB 0.429 42.549 42.059 0.100 0.000 1.124 159 L HN 0.041 nan 8.230 nan 0.000 0.454 160 K N 4.024 124.407 120.400 -0.029 0.000 2.237 160 K HA 0.250 4.488 4.320 -0.136 0.000 0.270 160 K C -2.263 174.303 176.600 -0.057 0.000 1.015 160 K CA -1.671 54.575 56.287 -0.068 0.000 0.949 160 K CB 0.536 32.990 32.500 -0.076 0.000 0.976 160 K HN 0.250 nan 8.250 nan 0.000 0.472 161 P HA -0.123 nan 4.420 nan 0.000 0.261 161 P C 0.479 177.748 177.300 -0.052 0.000 1.173 161 P CA 1.100 64.153 63.100 -0.078 0.000 0.760 161 P CB 0.349 31.987 31.700 -0.104 0.000 0.783 162 G N 1.947 110.733 108.800 -0.024 0.000 2.176 162 G HA2 -0.178 3.700 3.960 -0.136 0.000 0.253 162 G HA3 -0.178 3.700 3.960 -0.136 0.000 0.253 162 G C 0.665 175.576 174.900 0.019 0.000 0.979 162 G CA -0.169 44.928 45.100 -0.006 0.000 0.641 162 G HN 0.886 nan 8.290 nan 0.000 0.530 163 G N -0.491 108.328 108.800 0.032 0.000 2.667 163 G HA2 0.522 4.400 3.960 -0.136 0.000 0.250 163 G HA3 0.522 4.400 3.960 -0.136 0.000 0.250 163 G C -0.121 174.824 174.900 0.075 0.000 1.212 163 G CA 0.273 45.405 45.100 0.053 0.000 0.874 163 G HN 1.286 nan 8.290 nan 0.000 0.561 164 I N -0.024 120.589 120.570 0.072 0.000 2.465 164 I HA 0.584 4.673 4.170 -0.136 0.000 0.291 164 I C -1.117 175.052 176.117 0.086 0.000 1.014 164 I CA -1.148 60.188 61.300 0.060 0.000 1.093 164 I CB 1.932 39.952 38.000 0.034 0.000 1.267 164 I HN 0.392 nan 8.210 nan 0.000 0.431 165 L N 7.652 128.921 121.223 0.076 0.000 2.319 165 L HA 0.681 4.939 4.340 -0.136 0.000 0.281 165 L C -0.677 176.293 176.870 0.167 0.000 1.005 165 L CA 0.365 55.288 54.840 0.138 0.000 0.828 165 L CB 1.516 43.665 42.059 0.150 0.000 1.227 165 L HN 0.724 nan 8.230 nan 0.000 0.415 166 T N 4.032 118.700 114.554 0.190 0.000 2.924 166 T HA 0.825 5.093 4.350 -0.136 0.000 0.291 166 T C -1.224 173.661 174.700 0.309 0.000 1.045 166 T CA -0.019 62.185 62.100 0.173 0.000 1.015 166 T CB 0.890 69.783 68.868 0.041 0.000 1.103 166 T HN 0.716 nan 8.240 nan 0.000 0.496 167 Y N -0.277 120.102 120.300 0.132 0.000 2.925 167 Y HA 0.663 5.130 4.550 -0.138 0.000 0.349 167 Y C -1.249 174.741 175.900 0.150 0.000 1.342 167 Y CA -1.517 56.663 58.100 0.134 0.000 1.093 167 Y CB 0.264 38.844 38.460 0.201 0.000 1.571 167 Y HN 0.998 nan 8.280 nan 0.000 0.438 168 C N 1.062 120.462 119.300 0.167 0.000 3.302 168 C HA 0.690 5.068 4.460 -0.136 0.000 0.347 168 C C -2.061 172.669 174.990 -0.433 0.000 1.218 168 C CA -0.727 58.122 59.018 -0.281 0.000 1.234 168 C CB 1.673 29.368 27.740 -0.075 0.000 1.551 168 C HN 1.099 nan 8.230 nan 0.000 0.501 169 N N 2.255 120.268 118.700 -1.145 0.000 2.690 169 N HA 0.316 4.975 4.740 -0.136 0.000 0.255 169 N C 0.239 175.219 175.510 -0.883 0.000 1.195 169 N CA -0.442 52.105 53.050 -0.837 0.000 0.790 169 N CB 1.003 38.998 38.487 -0.820 0.000 1.216 169 N HN 0.725 nan 8.380 nan 0.000 0.528 170 L N 1.422 122.397 121.223 -0.413 0.000 2.156 170 L HA 0.028 4.287 4.340 -0.136 0.000 0.208 170 L C 2.042 179.024 176.870 0.186 0.000 1.095 170 L CA 1.450 56.258 54.840 -0.054 0.000 0.770 170 L CB -1.166 40.896 42.059 0.005 0.000 0.914 170 L HN 0.421 nan 8.230 nan 0.000 0.439 171 T N -1.459 113.042 114.554 -0.088 0.000 2.777 171 T HA -0.160 4.108 4.350 -0.136 0.000 0.266 171 T C 2.121 176.848 174.700 0.044 0.000 1.040 171 T CA 1.649 63.714 62.100 -0.059 0.000 1.141 171 T CB -0.075 68.532 68.868 -0.434 0.000 0.868 171 T HN 0.371 nan 8.240 nan 0.000 0.444 172 S N -0.352 115.298 115.700 -0.084 0.000 2.395 172 S HA -0.078 4.310 4.470 -0.136 0.000 0.225 172 S C 1.735 176.668 174.600 0.554 0.000 1.027 172 S CA 0.649 58.937 58.200 0.148 0.000 0.965 172 S CB -0.416 62.857 63.200 0.123 0.000 0.812 172 S HN 0.587 nan 8.310 nan 0.000 0.482 173 W N 1.734 123.208 121.300 0.290 0.000 2.418 173 W HA 0.349 4.926 4.660 -0.138 0.000 0.292 173 W C 2.701 179.369 176.519 0.249 0.000 1.213 173 W CA 0.149 57.666 57.345 0.286 0.000 1.283 173 W CB -1.605 28.048 29.460 0.321 0.000 1.119 173 W HN 0.466 nan 8.180 nan 0.000 0.542 174 G N 0.037 109.202 108.800 0.609 0.000 2.448 174 G HA2 -0.274 3.604 3.960 -0.136 0.000 0.219 174 G HA3 -0.274 3.604 3.960 -0.136 0.000 0.219 174 G C 1.485 176.494 174.900 0.182 0.000 1.127 174 G CA 1.144 46.402 45.100 0.264 0.000 0.766 174 G HN 0.370 nan 8.290 nan 0.000 0.552 175 E N -0.111 120.283 120.200 0.322 0.000 2.086 175 E HA 0.055 4.323 4.350 -0.136 0.000 0.190 175 E C 2.470 179.229 176.600 0.264 0.000 0.975 175 E CA 0.067 56.650 56.400 0.305 0.000 0.813 175 E CB -0.114 29.845 29.700 0.430 0.000 0.768 175 E HN 0.422 nan 8.360 nan 0.000 0.457 176 L N 0.458 121.878 121.223 0.328 0.000 2.201 176 L HA -0.109 4.150 4.340 -0.136 0.000 0.212 176 L C 2.411 179.389 176.870 0.180 0.000 1.105 176 L CA 0.454 55.466 54.840 0.287 0.000 0.775 176 L CB -0.237 42.044 42.059 0.370 0.000 0.913 176 L HN 0.265 nan 8.230 nan 0.000 0.440 177 M N -0.665 118.959 119.600 0.041 0.000 2.506 177 M HA -0.062 4.336 4.480 -0.136 0.000 0.260 177 M C 1.861 178.116 176.300 -0.075 0.000 1.104 177 M CA 1.314 56.506 55.300 -0.180 0.000 1.112 177 M CB -0.499 31.805 32.600 -0.492 0.000 1.401 177 M HN 0.150 nan 8.290 nan 0.000 0.473 178 K N -0.693 119.710 120.400 0.004 0.000 2.063 178 K HA 0.080 4.318 4.320 -0.136 0.000 0.204 178 K C 2.342 178.954 176.600 0.020 0.000 1.039 178 K CA 0.897 57.200 56.287 0.027 0.000 0.957 178 K CB -0.012 32.516 32.500 0.047 0.000 0.764 178 K HN 0.017 nan 8.250 nan 0.000 0.447 179 S N 0.616 116.338 115.700 0.037 0.000 2.345 179 S HA -0.080 4.308 4.470 -0.136 0.000 0.220 179 S C 1.670 176.232 174.600 -0.064 0.000 1.031 179 S CA 1.608 59.815 58.200 0.011 0.000 0.996 179 S CB 0.062 63.295 63.200 0.055 0.000 0.882 179 S HN 0.116 nan 8.310 nan 0.000 0.445 180 K N -1.649 118.684 120.400 -0.111 0.000 2.435 180 K HA 0.270 4.508 4.320 -0.136 0.000 0.199 180 K C -0.793 175.400 176.600 -0.678 0.000 1.153 180 K CA 0.114 56.168 56.287 -0.388 0.000 0.974 180 K CB 0.711 32.909 32.500 -0.503 0.000 0.997 180 K HN 0.250 nan 8.250 nan 0.000 0.547 181 Y N -0.959 119.285 120.300 -0.093 0.000 2.499 181 Y HA 0.190 4.657 4.550 -0.139 0.000 0.347 181 Y C 0.935 176.728 175.900 -0.178 0.000 0.987 181 Y CA -0.939 57.081 58.100 -0.133 0.000 1.044 181 Y CB 2.143 40.498 38.460 -0.176 0.000 1.245 181 Y HN -0.076 nan 8.280 nan 0.000 0.461 182 T N -3.690 110.889 114.554 0.041 0.000 3.040 182 T HA 0.153 4.422 4.350 -0.136 0.000 0.266 182 T C -0.487 174.269 174.700 0.094 0.000 1.005 182 T CA -0.058 62.079 62.100 0.061 0.000 0.906 182 T CB 0.199 69.125 68.868 0.096 0.000 1.082 182 T HN 0.510 nan 8.240 nan 0.000 0.531 183 D N 0.662 121.081 120.400 0.031 0.000 2.549 183 D HA 0.309 4.868 4.640 -0.136 0.000 0.251 183 D C 0.621 176.864 176.300 -0.096 0.000 1.153 183 D CA -0.731 53.292 54.000 0.039 0.000 0.861 183 D CB 1.715 42.550 40.800 0.059 0.000 1.207 183 D HN 0.138 nan 8.370 nan 0.000 0.543 184 I N 3.062 123.566 120.570 -0.110 0.000 2.614 184 I HA -0.206 3.882 4.170 -0.136 0.000 0.258 184 I C 1.934 177.947 176.117 -0.172 0.000 1.189 184 I CA 1.489 62.667 61.300 -0.203 0.000 1.462 184 I CB 0.328 38.305 38.000 -0.038 0.000 1.092 184 I HN 0.504 nan 8.210 nan 0.000 0.442 185 T N -1.877 112.621 114.554 -0.093 0.000 3.023 185 T HA 0.132 4.400 4.350 -0.136 0.000 0.266 185 T C 1.855 176.508 174.700 -0.077 0.000 1.093 185 T CA 0.623 62.674 62.100 -0.081 0.000 1.129 185 T CB -0.242 68.594 68.868 -0.052 0.000 0.899 185 T HN 0.305 nan 8.240 nan 0.000 0.491 186 A N 2.155 124.912 122.820 -0.105 0.000 1.897 186 A HA 0.188 4.426 4.320 -0.136 0.000 0.215 186 A C 2.402 179.757 177.584 -0.380 0.000 1.181 186 A CA 1.395 53.368 52.037 -0.105 0.000 0.620 186 A CB -0.727 18.297 19.000 0.039 0.000 0.821 186 A HN 0.445 nan 8.150 nan 0.000 0.443 187 M N -1.213 117.946 119.600 -0.736 0.000 2.065 187 M HA -0.157 4.241 4.480 -0.136 0.000 0.259 187 M C 2.065 177.951 176.300 -0.690 0.000 1.069 187 M CA 2.050 56.534 55.300 -1.359 0.000 1.110 187 M CB -0.765 31.238 32.600 -0.995 0.000 1.328 187 M HN 0.418 nan 8.290 nan 0.000 0.405 188 F N 1.246 120.861 119.950 -0.559 0.000 2.095 188 F HA -0.273 4.173 4.527 -0.135 0.000 0.298 188 F C 2.335 178.000 175.800 -0.225 0.000 1.104 188 F CA 2.492 60.256 58.000 -0.393 0.000 1.232 188 F CB -0.383 38.399 39.000 -0.364 0.000 0.987 188 F HN 0.308 nan 8.300 nan 0.000 0.475 189 E N 0.087 120.283 120.200 -0.006 0.000 2.106 189 E HA -0.193 4.075 4.350 -0.136 0.000 0.192 189 E C 2.150 178.693 176.600 -0.095 0.000 0.984 189 E CA 1.584 57.979 56.400 -0.009 0.000 0.806 189 E CB -0.216 29.494 29.700 0.018 0.000 0.750 189 E HN 0.512 nan 8.360 nan 0.000 0.458 190 E N -1.103 119.013 120.200 -0.139 0.000 2.051 190 E HA -0.105 4.163 4.350 -0.136 0.000 0.189 190 E C 1.987 178.526 176.600 -0.102 0.000 0.979 190 E CA 1.625 57.977 56.400 -0.080 0.000 0.803 190 E CB 0.092 29.803 29.700 0.019 0.000 0.761 190 E HN 0.447 nan 8.360 nan 0.000 0.451 191 T N -1.712 112.739 114.554 -0.172 0.000 3.031 191 T HA 0.020 4.288 4.350 -0.136 0.000 0.254 191 T C 1.709 176.325 174.700 -0.141 0.000 1.060 191 T CA 0.180 62.223 62.100 -0.096 0.000 1.135 191 T CB 0.288 69.144 68.868 -0.020 0.000 0.896 191 T HN -0.076 nan 8.240 nan 0.000 0.472 192 Q N 1.198 120.797 119.800 -0.335 0.000 2.274 192 Q HA 0.180 4.439 4.340 -0.136 0.000 0.198 192 Q C 2.819 178.574 176.000 -0.410 0.000 0.955 192 Q CA 1.382 56.926 55.803 -0.431 0.000 0.859 192 Q CB -0.890 27.146 28.738 -1.169 0.000 0.956 192 Q HN 0.553 nan 8.270 nan 0.000 0.516 193 V N 0.186 119.892 119.914 -0.345 0.000 2.469 193 V HA -0.118 3.921 4.120 -0.136 0.000 0.251 193 V C -0.798 175.222 176.094 -0.123 0.000 1.064 193 V CA 1.365 63.601 62.300 -0.106 0.000 1.066 193 V CB -2.049 29.791 31.823 0.029 0.000 0.667 193 V HN 0.103 nan 8.190 nan 0.000 0.461 194 P HA -0.072 nan 4.420 nan 0.000 0.215 194 P C 2.013 179.173 177.300 -0.234 0.000 1.157 194 P CA 2.546 65.542 63.100 -0.174 0.000 0.868 194 P CB -0.336 31.261 31.700 -0.172 0.000 0.788 195 A N -0.798 121.768 122.820 -0.423 0.000 1.933 195 A HA -0.161 4.078 4.320 -0.136 0.000 0.218 195 A C 2.067 179.505 177.584 -0.243 0.000 1.175 195 A CA 1.410 53.141 52.037 -0.510 0.000 0.628 195 A CB -1.622 16.586 19.000 -1.320 0.000 0.814 195 A HN 0.056 nan 8.150 nan 0.000 0.444 196 L N -1.007 120.133 121.223 -0.138 0.000 2.046 196 L HA -0.110 4.149 4.340 -0.136 0.000 0.208 196 L C 2.338 179.273 176.870 0.108 0.000 1.077 196 L CA 1.297 56.192 54.840 0.091 0.000 0.747 196 L CB -1.124 41.023 42.059 0.147 0.000 0.896 196 L HN 0.276 nan 8.230 nan 0.000 0.432 197 L N -0.695 120.532 121.223 0.007 0.000 2.093 197 L HA -0.171 4.087 4.340 -0.136 0.000 0.208 197 L C 2.502 179.301 176.870 -0.119 0.000 1.085 197 L CA 1.411 56.236 54.840 -0.024 0.000 0.755 197 L CB -0.744 41.293 42.059 -0.037 0.000 0.904 197 L HN 0.326 nan 8.230 nan 0.000 0.435 198 E N -1.026 119.094 120.200 -0.133 0.000 2.110 198 E HA -0.205 4.063 4.350 -0.136 0.000 0.193 198 E C 2.201 178.669 176.600 -0.220 0.000 0.988 198 E CA 1.037 57.341 56.400 -0.160 0.000 0.804 198 E CB -0.103 29.510 29.700 -0.145 0.000 0.745 198 E HN 0.508 nan 8.360 nan 0.000 0.458 199 A N -0.456 122.235 122.820 -0.215 0.000 2.019 199 A HA 0.007 4.246 4.320 -0.136 0.000 0.219 199 A C 1.883 178.976 177.584 -0.819 0.000 1.164 199 A CA 1.613 53.457 52.037 -0.323 0.000 0.644 199 A CB -0.207 18.728 19.000 -0.108 0.000 0.805 199 A HN 0.437 nan 8.150 nan 0.000 0.449 200 G N -3.147 105.151 108.800 -0.836 0.000 2.367 200 G HA2 -0.087 3.792 3.960 -0.136 0.000 0.181 200 G HA3 -0.087 3.792 3.960 -0.136 0.000 0.181 200 G C 0.093 174.423 174.900 -0.950 0.000 1.000 200 G CA -0.217 44.101 45.100 -1.303 0.000 0.693 200 G HN 0.287 nan 8.290 nan 0.000 0.480 201 F N 1.656 121.388 119.950 -0.365 0.000 2.444 201 F HA 0.597 5.042 4.527 -0.137 0.000 0.331 201 F C 1.031 176.822 175.800 -0.015 0.000 1.167 201 F CA -0.134 57.876 58.000 0.017 0.000 1.262 201 F CB 0.670 39.742 39.000 0.120 0.000 1.196 201 F HN 0.012 nan 8.300 nan 0.000 0.583 202 Q N 0.514 120.461 119.800 0.246 0.000 2.245 202 Q HA 0.329 4.587 4.340 -0.136 0.000 0.256 202 Q C 0.861 176.936 176.000 0.125 0.000 0.942 202 Q CA -0.868 55.006 55.803 0.119 0.000 0.896 202 Q CB 1.513 30.294 28.738 0.072 0.000 1.272 202 Q HN 0.410 nan 8.270 nan 0.000 0.442 203 R N 2.063 122.611 120.500 0.080 0.000 2.153 203 R HA -0.281 3.977 4.340 -0.136 0.000 0.252 203 R C 0.919 177.263 176.300 0.073 0.000 1.158 203 R CA 2.414 58.557 56.100 0.072 0.000 0.975 203 R CB -0.068 30.259 30.300 0.046 0.000 0.871 203 R HN 0.858 nan 8.270 nan 0.000 0.450 204 E N -0.974 119.268 120.200 0.071 0.000 2.265 204 E HA -0.138 4.130 4.350 -0.136 0.000 0.196 204 E C 1.313 177.962 176.600 0.082 0.000 0.996 204 E CA 1.599 58.039 56.400 0.067 0.000 0.832 204 E CB -0.381 29.358 29.700 0.065 0.000 0.756 204 E HN 0.584 nan 8.360 nan 0.000 0.491 205 N N 0.436 119.206 118.700 0.117 0.000 2.457 205 N HA 0.040 4.698 4.740 -0.136 0.000 0.180 205 N C 0.121 175.660 175.510 0.048 0.000 1.050 205 N CA 0.090 53.215 53.050 0.126 0.000 0.906 205 N CB 0.096 38.732 38.487 0.248 0.000 0.968 205 N HN 0.231 nan 8.380 nan 0.000 0.445 206 I N -0.497 120.103 120.570 0.050 0.000 2.354 206 I HA 0.392 4.480 4.170 -0.136 0.000 0.292 206 I C -0.814 175.309 176.117 0.010 0.000 0.989 206 I CA -0.566 60.752 61.300 0.030 0.000 1.188 206 I CB 0.921 38.984 38.000 0.105 0.000 1.342 206 I HN -0.169 nan 8.210 nan 0.000 0.457 207 C N 3.959 123.234 119.300 -0.042 0.000 3.044 207 C HA 0.944 5.322 4.460 -0.136 0.000 0.315 207 C C 0.066 174.941 174.990 -0.193 0.000 1.320 207 C CA -0.049 58.917 59.018 -0.086 0.000 1.582 207 C CB 2.185 29.891 27.740 -0.056 0.000 2.039 207 C HN 0.944 nan 8.230 nan 0.000 0.466 208 T N -1.242 113.179 114.554 -0.221 0.000 2.883 208 T HA 0.676 4.945 4.350 -0.136 0.000 0.301 208 T C -1.494 173.099 174.700 -0.178 0.000 1.158 208 T CA -0.482 61.428 62.100 -0.316 0.000 1.007 208 T CB 1.908 70.455 68.868 -0.535 0.000 1.186 208 T HN 0.722 nan 8.240 nan 0.000 0.499 209 E N 1.292 121.405 120.200 -0.144 0.000 2.244 209 E HA 0.532 4.800 4.350 -0.136 0.000 0.260 209 E C -1.300 175.285 176.600 -0.025 0.000 0.884 209 E CA -0.753 55.611 56.400 -0.061 0.000 0.777 209 E CB 2.128 31.811 29.700 -0.028 0.000 1.197 209 E HN 0.586 nan 8.360 nan 0.000 0.416 210 V N 5.430 125.336 119.914 -0.014 0.000 2.439 210 V HA 0.443 4.482 4.120 -0.136 0.000 0.282 210 V C 0.289 176.409 176.094 0.044 0.000 1.039 210 V CA -0.439 61.874 62.300 0.022 0.000 0.913 210 V CB 1.170 33.007 31.823 0.022 0.000 0.983 210 V HN 0.659 nan 8.190 nan 0.000 0.460 211 M N 3.864 123.505 119.600 0.068 0.000 2.464 211 M HA 0.906 5.305 4.480 -0.136 0.000 0.308 211 M C -0.559 175.782 176.300 0.068 0.000 1.127 211 M CA -0.714 54.627 55.300 0.069 0.000 0.913 211 M CB 2.225 34.882 32.600 0.095 0.000 1.689 211 M HN 0.560 nan 8.290 nan 0.000 0.445 212 A N 4.194 127.045 122.820 0.051 0.000 2.354 212 A HA 0.688 4.926 4.320 -0.136 0.000 0.281 212 A C -0.939 176.685 177.584 0.067 0.000 1.174 212 A CA -0.446 51.613 52.037 0.036 0.000 0.828 212 A CB 0.198 19.205 19.000 0.011 0.000 1.099 212 A HN 0.946 nan 8.150 nan 0.000 0.516 213 L N 3.946 125.223 121.223 0.090 0.000 2.596 213 L HA 0.303 4.562 4.340 -0.136 0.000 0.265 213 L C -1.222 175.734 176.870 0.142 0.000 0.962 213 L CA -0.591 54.351 54.840 0.170 0.000 0.891 213 L CB 2.067 44.282 42.059 0.261 0.000 1.248 213 L HN 0.442 nan 8.230 nan 0.000 0.410 214 V N 5.787 125.729 119.914 0.045 0.000 2.353 214 V HA 0.296 4.334 4.120 -0.136 0.000 0.264 214 V C -1.681 174.259 176.094 -0.258 0.000 1.049 214 V CA -1.258 60.990 62.300 -0.087 0.000 0.896 214 V CB 0.691 32.461 31.823 -0.088 0.000 1.025 214 V HN 0.568 nan 8.190 nan 0.000 0.475 215 P HA 0.249 nan 4.420 nan 0.000 0.270 215 P C -2.475 174.386 177.300 -0.732 0.000 1.223 215 P CA -1.144 61.212 63.100 -1.239 0.000 0.785 215 P CB -0.141 30.803 31.700 -1.260 0.000 0.923 216 P HA 0.035 nan 4.420 nan 0.000 0.271 216 P C 0.565 177.691 177.300 -0.291 0.000 1.233 216 P CA -0.136 62.734 63.100 -0.384 0.000 0.789 216 P CB 0.304 31.830 31.700 -0.290 0.000 0.951 217 A N 1.438 124.153 122.820 -0.176 0.000 2.019 217 A HA -0.157 4.082 4.320 -0.136 0.000 0.219 217 A C 1.183 178.703 177.584 -0.106 0.000 1.164 217 A CA 1.773 53.733 52.037 -0.128 0.000 0.644 217 A CB -1.050 17.900 19.000 -0.084 0.000 0.805 217 A HN 0.661 nan 8.150 nan 0.000 0.449 218 D N -1.355 118.986 120.400 -0.098 0.000 2.427 218 D HA 0.095 4.654 4.640 -0.136 0.000 0.224 218 D C 0.131 176.404 176.300 -0.046 0.000 1.157 218 D CA -0.452 53.517 54.000 -0.053 0.000 0.828 218 D CB -1.385 39.403 40.800 -0.020 0.000 0.974 218 D HN 0.182 nan 8.370 nan 0.000 0.498 219 C N 1.785 121.010 119.300 -0.124 0.000 2.555 219 C HA 0.230 4.608 4.460 -0.136 0.000 0.385 219 C C 1.797 176.759 174.990 -0.047 0.000 1.296 219 C CA -0.567 58.377 59.018 -0.124 0.000 1.757 219 C CB -0.398 27.126 27.740 -0.359 0.000 2.445 219 C HN 0.296 nan 8.230 nan 0.000 0.571 220 R N 3.350 123.909 120.500 0.098 0.000 2.236 220 R HA -0.038 4.221 4.340 -0.136 0.000 0.208 220 R C 0.846 177.289 176.300 0.238 0.000 1.036 220 R CA 1.387 57.582 56.100 0.160 0.000 1.001 220 R CB -0.162 30.257 30.300 0.199 0.000 0.896 220 R HN 1.018 nan 8.270 nan 0.000 0.464 221 Y N -3.446 116.969 120.300 0.191 0.000 2.467 221 Y HA 0.324 4.790 4.550 -0.141 0.000 0.259 221 Y C 0.054 176.142 175.900 0.312 0.000 1.084 221 Y CA -1.056 57.186 58.100 0.236 0.000 1.275 221 Y CB 0.156 38.754 38.460 0.231 0.000 1.208 221 Y HN -0.181 nan 8.280 nan 0.000 0.511 222 Y N 0.951 120.939 120.300 -0.520 0.000 2.350 222 Y HA 0.684 5.151 4.550 -0.139 0.000 0.338 222 Y C 0.336 176.125 175.900 -0.185 0.000 0.961 222 Y CA -0.689 57.269 58.100 -0.236 0.000 1.100 222 Y CB 2.247 40.579 38.460 -0.213 0.000 1.179 222 Y HN 0.108 nan 8.280 nan 0.000 0.454 223 A N 4.819 127.505 122.820 -0.222 0.000 2.498 223 A HA 0.182 4.420 4.320 -0.136 0.000 0.238 223 A C -0.684 176.831 177.584 -0.115 0.000 1.225 223 A CA -0.157 51.793 52.037 -0.144 0.000 0.978 223 A CB 0.100 19.050 19.000 -0.084 0.000 1.142 223 A HN 0.563 nan 8.150 nan 0.000 0.552 224 F N 2.283 121.987 119.950 -0.409 0.000 2.427 224 F HA 0.411 4.856 4.527 -0.136 0.000 0.352 224 F C -1.612 174.196 175.800 0.014 0.000 1.100 224 F CA -2.111 55.741 58.000 -0.246 0.000 1.191 224 F CB 1.427 40.206 39.000 -0.368 0.000 1.128 224 F HN -0.008 nan 8.300 nan 0.000 0.533 225 P HA -0.041 nan 4.420 nan 0.000 0.263 225 P C -1.157 176.030 177.300 -0.188 0.000 1.386 225 P CA 0.749 63.656 63.100 -0.322 0.000 0.797 225 P CB 0.068 31.544 31.700 -0.373 0.000 1.381 226 Q N -0.500 119.294 119.800 -0.010 0.000 2.418 226 Q HA 0.531 4.790 4.340 -0.136 0.000 0.282 226 Q C -0.602 175.622 176.000 0.373 0.000 1.044 226 Q CA -0.882 55.030 55.803 0.182 0.000 0.813 226 Q CB 2.110 30.960 28.738 0.187 0.000 1.428 226 Q HN -0.081 nan 8.270 nan 0.000 0.402 227 M N 1.609 121.296 119.600 0.145 0.000 2.664 227 M HA 0.606 5.004 4.480 -0.136 0.000 0.314 227 M C -0.865 175.446 176.300 0.019 0.000 1.200 227 M CA -0.721 54.530 55.300 -0.080 0.000 0.916 227 M CB 1.566 33.837 32.600 -0.548 0.000 1.717 227 M HN 0.694 nan 8.290 nan 0.000 0.470 228 I N 0.615 121.210 120.570 0.041 0.000 2.499 228 I HA 0.364 4.453 4.170 -0.136 0.000 0.288 228 I C -0.870 175.371 176.117 0.208 0.000 1.048 228 I CA -0.063 61.268 61.300 0.053 0.000 1.062 228 I CB 1.927 39.846 38.000 -0.136 0.000 1.238 228 I HN 0.623 nan 8.210 nan 0.000 0.426 229 T N 8.615 123.229 114.554 0.099 0.000 2.781 229 T HA 0.398 4.667 4.350 -0.136 0.000 0.305 229 T C -2.553 172.073 174.700 -0.124 0.000 1.001 229 T CA -1.154 60.986 62.100 0.067 0.000 0.950 229 T CB 0.965 69.861 68.868 0.046 0.000 0.955 229 T HN 0.317 nan 8.240 nan 0.000 0.471 230 P HA 0.235 nan 4.420 nan 0.000 0.268 230 P C -0.797 176.451 177.300 -0.086 0.000 1.205 230 P CA -0.232 62.743 63.100 -0.210 0.000 0.771 230 P CB 0.461 32.084 31.700 -0.128 0.000 0.858 231 L N 3.224 124.393 121.223 -0.090 0.000 2.454 231 L HA 0.374 4.632 4.340 -0.136 0.000 0.258 231 L C -0.794 176.049 176.870 -0.046 0.000 1.025 231 L CA -0.718 54.092 54.840 -0.049 0.000 0.901 231 L CB 1.412 43.435 42.059 -0.060 0.000 1.210 231 L HN 0.029 nan 8.230 nan 0.000 0.457 232 V N 0.946 120.824 119.914 -0.059 0.000 2.326 232 V HA 0.364 4.403 4.120 -0.136 0.000 0.281 232 V C 0.513 176.501 176.094 -0.176 0.000 1.015 232 V CA -0.468 61.711 62.300 -0.202 0.000 0.823 232 V CB 1.702 33.253 31.823 -0.453 0.000 1.009 232 V HN 0.750 nan 8.190 nan 0.000 0.436 233 T N 1.735 116.257 114.554 -0.052 0.000 2.907 233 T HA 0.621 4.889 4.350 -0.136 0.000 0.284 233 T C -0.299 174.536 174.700 0.226 0.000 1.004 233 T CA -0.762 61.377 62.100 0.065 0.000 1.063 233 T CB 1.692 70.597 68.868 0.063 0.000 0.992 233 T HN 0.424 nan 8.240 nan 0.000 0.483 234 K N 1.546 122.102 120.400 0.260 0.000 2.270 234 K HA 0.291 4.530 4.320 -0.136 0.000 0.276 234 K C -0.176 176.540 176.600 0.193 0.000 1.023 234 K CA -0.301 56.165 56.287 0.298 0.000 0.955 234 K CB 0.372 32.940 32.500 0.115 0.000 0.975 234 K HN 0.880 nan 8.250 nan 0.000 0.471 235 H N 0.000 119.140 119.070 0.116 0.000 2.539 235 H HA 0.000 4.474 4.556 -0.136 0.000 0.296 235 H CA 0.000 56.094 56.048 0.077 0.000 1.023 235 H CB 0.000 29.832 29.762 0.116 0.000 1.292 235 H HN 0.000 nan 8.280 nan 0.000 0.496