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 3izr_1_H DATA FIRST_RESID 58 DATA SEQUENCE RQRRILKQRL KVPPALNQFT RTLDKNLATN LFKMLLKYRP EDKAAKKERL DATA SEQUENCE LKRAQAEAEG KTVEAKKPIV VKYGLNHVTY LIEQSKAQLV VIAHDVDPIE DATA SEQUENCE LVVWLPALCR KMEVPYCIVK GKARLGSIVH KKTASVLCLT TVKNEDKLEF DATA SEQUENCE SKILEAIKAN FNDKFDEVRK KWGGGVMGSK SQAKTKAREK LLAKEAAQRM DATA SEQUENCE T 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 58 R HA 0.000 nan 4.340 nan 0.000 0.208 58 R C 0.000 176.301 176.300 0.001 0.000 0.893 58 R CA 0.000 56.100 56.100 0.001 0.000 0.921 58 R CB 0.000 30.300 30.300 0.001 0.000 0.687 59 Q N 1.995 121.796 119.800 0.001 0.000 2.179 59 Q HA 0.485 4.825 4.340 -0.000 0.000 0.174 59 Q C -0.469 175.532 176.000 0.001 0.000 1.044 59 Q CA -0.532 55.271 55.803 0.001 0.000 1.105 59 Q CB 0.287 29.025 28.738 0.001 0.000 1.213 59 Q HN 0.332 nan 8.270 nan 0.000 0.574 60 R N 0.533 121.033 120.500 0.001 0.000 1.282 60 R HA -0.214 4.126 4.340 -0.000 0.000 0.415 60 R C 0.477 176.778 176.300 0.001 0.000 1.333 60 R CA 1.009 57.110 56.100 0.001 0.000 1.160 60 R CB -0.510 29.791 30.300 0.001 0.000 3.395 60 R HN 0.972 nan 8.270 nan 0.000 0.494 61 R N 0.959 121.460 120.500 0.002 0.000 3.921 61 R HA -0.305 4.035 4.340 -0.000 0.000 0.136 61 R C 0.907 177.208 176.300 0.002 0.000 0.502 61 R CA 1.555 57.656 56.100 0.002 0.000 0.844 61 R CB -1.462 28.840 30.300 0.002 0.000 0.918 61 R HN 0.651 nan 8.270 nan 0.000 0.589 62 I N -1.247 119.324 120.570 0.002 0.000 4.538 62 I HA -0.359 3.811 4.170 -0.000 0.000 0.053 62 I C -0.149 175.970 176.117 0.003 0.000 0.613 62 I CA 2.119 63.421 61.300 0.003 0.000 0.944 62 I CB -1.053 36.948 38.000 0.002 0.000 0.852 62 I HN 0.546 nan 8.210 nan 0.000 0.162 63 L N 2.340 123.565 121.223 0.004 0.000 4.532 63 L HA -0.195 4.145 4.340 -0.000 0.000 0.559 63 L C 0.704 177.577 176.870 0.006 0.000 0.909 63 L CA 2.396 57.238 54.840 0.004 0.000 0.519 63 L CB -0.741 41.321 42.059 0.004 0.000 0.614 63 L HN 0.468 nan 8.230 nan 0.000 1.108 64 K N 2.622 123.026 120.400 0.007 0.000 3.264 64 K HA -0.151 4.169 4.320 -0.000 0.000 0.942 64 K C 0.695 177.302 176.600 0.011 0.000 1.073 64 K CA 0.823 57.116 56.287 0.009 0.000 1.228 64 K CB -0.513 31.992 32.500 0.009 0.000 2.990 64 K HN 0.803 nan 8.250 nan 0.000 0.217 65 Q N 2.066 121.874 119.800 0.013 0.000 2.020 65 Q HA -0.130 4.210 4.340 -0.000 0.000 0.202 65 Q C 1.743 177.753 176.000 0.017 0.000 0.982 65 Q CA 1.259 57.071 55.803 0.015 0.000 0.838 65 Q CB 0.036 28.784 28.738 0.017 0.000 0.899 65 Q HN 0.533 nan 8.270 nan 0.000 0.423 66 R N 0.501 121.015 120.500 0.023 0.000 2.240 66 R HA 0.000 4.340 4.340 -0.000 0.000 0.203 66 R C 1.992 178.305 176.300 0.020 0.000 1.011 66 R CA 0.302 56.419 56.100 0.029 0.000 1.007 66 R CB -0.261 30.066 30.300 0.045 0.000 0.911 66 R HN 0.438 nan 8.270 nan 0.000 0.468 67 L N 0.265 121.498 121.223 0.016 0.000 2.240 67 L HA -0.001 4.339 4.340 -0.000 0.000 0.211 67 L C 2.059 178.933 176.870 0.007 0.000 1.106 67 L CA 1.351 56.198 54.840 0.011 0.000 0.793 67 L CB 0.081 42.146 42.059 0.011 0.000 0.927 67 L HN -0.026 nan 8.230 nan 0.000 0.446 68 K N -2.471 117.933 120.400 0.007 0.000 2.611 68 K HA 0.115 4.435 4.320 -0.000 0.000 0.209 68 K C 0.774 177.376 176.600 0.004 0.000 1.658 68 K CA 0.371 56.661 56.287 0.004 0.000 1.080 68 K CB 0.825 33.327 32.500 0.003 0.000 1.430 68 K HN 0.051 nan 8.250 nan 0.000 0.596 69 V N 3.501 123.419 119.914 0.006 0.000 3.342 69 V HA 0.216 4.336 4.120 -0.000 0.000 0.322 69 V C -2.284 173.814 176.094 0.007 0.000 1.370 69 V CA -1.324 60.979 62.300 0.006 0.000 1.170 69 V CB 0.015 31.841 31.823 0.006 0.000 1.101 69 V HN 0.098 nan 8.190 nan 0.000 0.442 70 P HA 0.166 nan 4.420 nan 0.000 0.269 70 P C -2.424 174.878 177.300 0.004 0.000 1.211 70 P CA -0.404 62.700 63.100 0.007 0.000 0.781 70 P CB -0.346 31.357 31.700 0.004 0.000 0.877 71 P HA 0.403 nan 4.420 nan 0.000 0.274 71 P C -0.379 176.928 177.300 0.012 0.000 1.231 71 P CA -0.123 62.981 63.100 0.007 0.000 0.790 71 P CB 0.749 32.451 31.700 0.005 0.000 0.951 72 A N 1.458 124.289 122.820 0.019 0.000 2.654 72 A HA 0.388 4.708 4.320 -0.000 0.000 0.203 72 A C -0.551 177.055 177.584 0.036 0.000 1.306 72 A CA 0.005 52.057 52.037 0.025 0.000 1.041 72 A CB 0.273 19.289 19.000 0.027 0.000 1.217 72 A HN 0.486 nan 8.150 nan 0.000 0.510 73 L N -0.139 121.108 121.223 0.039 0.000 4.338 73 L HA 0.278 4.618 4.340 -0.000 0.000 0.261 73 L C -1.726 175.168 176.870 0.040 0.000 1.038 73 L CA 0.058 54.934 54.840 0.059 0.000 1.142 73 L CB 0.897 43.019 42.059 0.103 0.000 1.928 73 L HN 0.171 nan 8.230 nan 0.000 0.545 74 N N 2.251 120.970 118.700 0.032 0.000 2.419 74 N HA 0.073 4.813 4.740 -0.000 0.000 0.216 74 N C 0.935 176.441 175.510 -0.005 0.000 1.118 74 N CA 1.110 54.163 53.050 0.005 0.000 0.850 74 N CB 0.554 39.044 38.487 0.005 0.000 1.292 74 N HN 0.741 nan 8.380 nan 0.000 0.467 75 Q N -0.373 119.445 119.800 0.029 0.000 2.050 75 Q HA 0.024 4.364 4.340 -0.000 0.000 0.202 75 Q C 1.495 177.509 176.000 0.024 0.000 0.980 75 Q CA 1.598 57.423 55.803 0.037 0.000 0.840 75 Q CB -0.340 28.443 28.738 0.075 0.000 0.898 75 Q HN 0.411 nan 8.270 nan 0.000 0.424 76 F N 0.657 120.609 119.950 0.002 0.000 2.569 76 F HA 0.009 4.536 4.527 -0.000 0.000 0.295 76 F C 1.898 177.699 175.800 0.002 0.000 1.115 76 F CA 1.352 59.353 58.000 0.003 0.000 1.450 76 F CB -0.377 38.625 39.000 0.003 0.000 1.107 76 F HN 0.110 nan 8.300 nan 0.000 0.563 77 T N -1.098 113.118 114.554 -0.564 0.000 2.737 77 T HA -0.152 4.198 4.350 -0.000 0.000 0.265 77 T C 2.060 176.486 174.700 -0.457 0.000 1.038 77 T CA 0.916 62.689 62.100 -0.546 0.000 1.144 77 T CB -0.447 68.284 68.868 -0.229 0.000 0.866 77 T HN 0.121 nan 8.240 nan 0.000 0.434 78 R N 1.394 121.719 120.500 -0.292 0.000 2.127 78 R HA -0.004 4.335 4.340 -0.000 0.000 0.238 78 R C 2.652 178.833 176.300 -0.198 0.000 1.134 78 R CA 1.526 57.510 56.100 -0.192 0.000 0.975 78 R CB -1.909 28.319 30.300 -0.120 0.000 0.865 78 R HN 0.528 nan 8.270 nan 0.000 0.447 79 T N 2.545 116.936 114.554 -0.272 0.000 2.788 79 T HA -0.082 4.268 4.350 -0.000 0.000 0.268 79 T C 1.741 176.357 174.700 -0.139 0.000 1.044 79 T CA 0.793 62.796 62.100 -0.161 0.000 1.139 79 T CB -0.153 68.702 68.868 -0.021 0.000 0.867 79 T HN 0.068 nan 8.240 nan 0.000 0.454 80 L N 1.676 122.678 121.223 -0.369 0.000 2.027 80 L HA -0.101 4.239 4.340 -0.000 0.000 0.206 80 L C 1.742 178.558 176.870 -0.090 0.000 1.074 80 L CA 2.074 56.827 54.840 -0.145 0.000 0.745 80 L CB -1.097 40.820 42.059 -0.236 0.000 0.898 80 L HN 0.173 nan 8.230 nan 0.000 0.433 81 D N 0.265 120.584 120.400 -0.134 0.000 2.149 81 D HA -0.255 4.385 4.640 -0.000 0.000 0.198 81 D C 2.097 178.364 176.300 -0.055 0.000 0.990 81 D CA 1.604 55.553 54.000 -0.086 0.000 0.839 81 D CB -0.169 40.572 40.800 -0.098 0.000 0.948 81 D HN 0.514 nan 8.370 nan 0.000 0.460 82 K N 0.637 121.005 120.400 -0.054 0.000 2.063 82 K HA -0.204 4.116 4.320 -0.000 0.000 0.208 82 K C 1.873 178.473 176.600 -0.001 0.000 1.048 82 K CA 1.305 57.576 56.287 -0.026 0.000 0.928 82 K CB -0.114 32.375 32.500 -0.017 0.000 0.713 82 K HN -0.088 nan 8.250 nan 0.000 0.442 83 N N 0.860 119.570 118.700 0.017 0.000 2.106 83 N HA -0.127 4.613 4.740 -0.000 0.000 0.188 83 N C 1.762 177.298 175.510 0.043 0.000 1.029 83 N CA 0.970 54.046 53.050 0.043 0.000 0.848 83 N CB -0.228 38.299 38.487 0.066 0.000 1.007 83 N HN 0.251 nan 8.380 nan 0.000 0.423 84 L N 0.580 121.821 121.223 0.030 0.000 2.072 84 L HA 0.177 4.517 4.340 -0.000 0.000 0.205 84 L C 1.359 178.235 176.870 0.010 0.000 1.079 84 L CA 1.189 56.052 54.840 0.038 0.000 0.752 84 L CB -1.064 41.011 42.059 0.027 0.000 0.906 84 L HN 0.125 nan 8.230 nan 0.000 0.436 85 A N -1.593 121.210 122.820 -0.029 0.000 3.155 85 A HA 0.625 4.945 4.320 -0.000 0.000 0.170 85 A C 0.838 178.361 177.584 -0.103 0.000 2.084 85 A CA 1.433 53.425 52.037 -0.075 0.000 1.019 85 A CB -0.513 18.442 19.000 -0.075 0.000 1.912 85 A HN 0.739 nan 8.150 nan 0.000 0.816 86 T N -4.075 110.408 114.554 -0.117 0.000 2.598 86 T HA -0.108 4.242 4.350 -0.000 0.000 0.114 86 T C 0.082 174.683 174.700 -0.165 0.000 2.887 86 T CA 0.769 62.797 62.100 -0.120 0.000 1.046 86 T CB -1.540 67.277 68.868 -0.085 0.000 2.594 86 T HN 1.108 nan 8.240 nan 0.000 0.232 87 N N -0.287 118.296 118.700 -0.195 0.000 2.128 87 N HA 0.630 5.370 4.740 -0.000 0.000 0.276 87 N C -0.792 174.522 175.510 -0.326 0.000 1.008 87 N CA 0.181 53.088 53.050 -0.239 0.000 0.762 87 N CB 0.800 39.156 38.487 -0.217 0.000 1.811 87 N HN 0.740 nan 8.380 nan 0.000 0.722 88 L N -0.314 120.705 121.223 -0.339 0.000 2.568 88 L HA 0.562 4.902 4.340 -0.000 0.000 0.257 88 L C -1.834 174.845 176.870 -0.318 0.000 1.024 88 L CA -0.982 53.635 54.840 -0.372 0.000 0.854 88 L CB 1.479 43.445 42.059 -0.155 0.000 1.460 88 L HN 0.034 nan 8.230 nan 0.000 0.409 89 F N 3.742 123.709 119.950 0.029 0.000 2.411 89 F HA 0.477 5.004 4.527 -0.000 0.000 0.355 89 F C 0.425 176.257 175.800 0.054 0.000 1.117 89 F CA -0.315 57.711 58.000 0.042 0.000 1.139 89 F CB 0.858 39.879 39.000 0.035 0.000 1.120 89 F HN 0.583 nan 8.300 nan 0.000 0.493 90 K N 2.995 123.562 120.400 0.278 0.000 1.688 90 K HA -0.295 4.025 4.320 -0.000 0.000 0.651 90 K C -0.222 176.467 176.600 0.150 0.000 2.044 90 K CA 1.519 57.922 56.287 0.194 0.000 1.491 90 K CB -0.539 32.068 32.500 0.179 0.000 2.218 90 K HN 0.919 nan 8.250 nan 0.000 0.607 91 M N -2.495 117.184 119.600 0.132 0.000 1.851 91 M HA 0.289 4.769 4.480 -0.000 0.000 0.395 91 M C -0.846 175.521 176.300 0.112 0.000 0.809 91 M CA -0.705 54.674 55.300 0.132 0.000 1.182 91 M CB 0.639 33.314 32.600 0.126 0.000 2.382 91 M HN 0.345 nan 8.290 nan 0.000 0.840 92 L N 2.956 124.237 121.223 0.097 0.000 2.343 92 L HA 0.858 5.198 4.340 -0.000 0.000 0.278 92 L C -2.032 174.894 176.870 0.093 0.000 0.996 92 L CA -0.555 54.325 54.840 0.067 0.000 0.831 92 L CB 1.942 44.033 42.059 0.052 0.000 1.232 92 L HN 0.480 nan 8.230 nan 0.000 0.413 93 L N 5.889 127.160 121.223 0.080 0.000 2.710 93 L HA 0.563 4.902 4.340 -0.000 0.000 0.260 93 L C -0.304 176.652 176.870 0.144 0.000 0.993 93 L CA -0.038 54.883 54.840 0.135 0.000 0.877 93 L CB 1.829 43.963 42.059 0.125 0.000 1.461 93 L HN 0.716 nan 8.230 nan 0.000 0.413 94 K N 1.520 122.052 120.400 0.219 0.000 8.075 94 K HA -0.119 4.201 4.320 -0.000 0.000 0.189 94 K C -1.136 175.590 176.600 0.210 0.000 1.600 94 K CA 0.265 56.672 56.287 0.201 0.000 0.931 94 K CB -0.948 31.709 32.500 0.262 0.000 0.359 94 K HN 0.480 nan 8.250 nan 0.000 0.419 95 Y N 2.893 123.275 120.300 0.135 0.000 2.385 95 Y HA 0.543 5.093 4.550 -0.000 0.000 0.341 95 Y C -0.564 175.385 175.900 0.082 0.000 0.965 95 Y CA -0.044 58.100 58.100 0.074 0.000 1.180 95 Y CB 0.791 39.282 38.460 0.052 0.000 1.139 95 Y HN 0.272 nan 8.280 nan 0.000 0.502 96 R N 6.136 126.440 120.500 -0.325 0.000 3.146 96 R HA 0.172 4.512 4.340 -0.000 0.000 0.283 96 R C -2.835 173.206 176.300 -0.432 0.000 1.375 96 R CA -1.288 54.604 56.100 -0.347 0.000 1.029 96 R CB 0.883 31.168 30.300 -0.026 0.000 1.375 96 R HN 0.361 nan 8.270 nan 0.000 0.380 97 P HA -0.114 nan 4.420 nan 0.000 0.261 97 P C -0.134 177.075 177.300 -0.152 0.000 1.463 97 P CA 0.523 63.430 63.100 -0.321 0.000 0.834 97 P CB 0.028 31.552 31.700 -0.294 0.000 1.715 98 E N -0.479 119.651 120.200 -0.116 0.000 2.773 98 E HA -0.333 4.017 4.350 -0.000 0.000 0.301 98 E C 1.124 177.718 176.600 -0.010 0.000 1.442 98 E CA 1.493 57.870 56.400 -0.039 0.000 0.937 98 E CB -0.896 28.774 29.700 -0.049 0.000 0.918 98 E HN 0.619 nan 8.360 nan 0.000 0.395 99 D N 1.232 121.632 120.400 0.001 0.000 2.106 99 D HA -0.224 4.416 4.640 -0.000 0.000 0.191 99 D C 1.304 177.623 176.300 0.031 0.000 0.997 99 D CA 1.522 55.532 54.000 0.018 0.000 0.834 99 D CB -0.415 40.402 40.800 0.027 0.000 0.956 99 D HN 0.273 nan 8.370 nan 0.000 0.448 100 K N -0.036 120.402 120.400 0.064 0.000 2.417 100 K HA 0.326 4.646 4.320 -0.000 0.000 0.196 100 K C 1.735 178.370 176.600 0.057 0.000 1.023 100 K CA 0.350 56.677 56.287 0.067 0.000 1.122 100 K CB 0.600 33.174 32.500 0.123 0.000 0.850 100 K HN 0.227 nan 8.250 nan 0.000 0.521 101 A N 1.045 123.892 122.820 0.044 0.000 1.871 101 A HA 0.092 4.411 4.320 -0.000 0.000 0.211 101 A C 2.314 179.910 177.584 0.019 0.000 1.207 101 A CA 1.173 53.228 52.037 0.029 0.000 0.620 101 A CB -0.532 18.481 19.000 0.021 0.000 0.860 101 A HN 0.258 nan 8.150 nan 0.000 0.450 102 A N -0.264 122.565 122.820 0.015 0.000 1.908 102 A HA -0.155 4.165 4.320 -0.000 0.000 0.218 102 A C 2.115 179.709 177.584 0.015 0.000 1.181 102 A CA 1.909 53.955 52.037 0.014 0.000 0.627 102 A CB -0.402 18.603 19.000 0.009 0.000 0.818 102 A HN 0.289 nan 8.150 nan 0.000 0.445 103 K N -0.058 120.350 120.400 0.012 0.000 2.057 103 K HA -0.162 4.158 4.320 -0.000 0.000 0.207 103 K C 2.032 178.637 176.600 0.008 0.000 1.049 103 K CA 1.866 58.159 56.287 0.011 0.000 0.931 103 K CB -0.250 32.252 32.500 0.002 0.000 0.714 103 K HN 0.471 nan 8.250 nan 0.000 0.440 104 K N 1.696 122.093 120.400 -0.006 0.000 2.057 104 K HA -0.126 4.194 4.320 -0.000 0.000 0.207 104 K C 1.747 178.364 176.600 0.027 0.000 1.049 104 K CA 1.714 57.992 56.287 -0.014 0.000 0.931 104 K CB -0.060 32.421 32.500 -0.031 0.000 0.714 104 K HN 0.179 nan 8.250 nan 0.000 0.440 105 E N -0.382 119.835 120.200 0.029 0.000 2.051 105 E HA -0.204 4.146 4.350 -0.000 0.000 0.192 105 E C 2.186 178.805 176.600 0.033 0.000 0.991 105 E CA 1.161 57.582 56.400 0.035 0.000 0.799 105 E CB -0.127 29.590 29.700 0.029 0.000 0.748 105 E HN 0.101 nan 8.360 nan 0.000 0.449 106 R N 0.864 121.382 120.500 0.030 0.000 2.081 106 R HA -0.031 4.309 4.340 -0.000 0.000 0.235 106 R C 1.558 177.884 176.300 0.043 0.000 1.131 106 R CA 0.995 57.112 56.100 0.028 0.000 0.960 106 R CB -0.185 30.131 30.300 0.026 0.000 0.856 106 R HN 0.133 nan 8.270 nan 0.000 0.436 107 L N 0.724 121.994 121.223 0.079 0.000 2.715 107 L HA 0.109 4.449 4.340 -0.000 0.000 0.238 107 L C 0.843 177.831 176.870 0.197 0.000 1.212 107 L CA -0.177 54.755 54.840 0.152 0.000 1.017 107 L CB 0.065 42.264 42.059 0.233 0.000 1.269 107 L HN 0.210 nan 8.230 nan 0.000 0.452 108 L N -0.659 120.628 121.223 0.107 0.000 2.663 108 L HA 0.127 4.467 4.340 -0.000 0.000 0.218 108 L C 2.158 179.037 176.870 0.015 0.000 1.043 108 L CA 1.001 55.897 54.840 0.095 0.000 0.876 108 L CB -0.171 41.941 42.059 0.087 0.000 1.263 108 L HN -0.018 nan 8.230 nan 0.000 0.486 109 K N 0.682 121.059 120.400 -0.037 0.000 2.032 109 K HA -0.082 4.238 4.320 -0.000 0.000 0.209 109 K C 1.529 178.051 176.600 -0.129 0.000 1.048 109 K CA 1.653 57.846 56.287 -0.156 0.000 0.927 109 K CB -0.270 32.148 32.500 -0.138 0.000 0.712 109 K HN 0.214 nan 8.250 nan 0.000 0.441 110 R N 0.095 120.566 120.500 -0.049 0.000 2.541 110 R HA 0.164 4.503 4.340 -0.000 0.000 0.245 110 R C 0.459 176.743 176.300 -0.026 0.000 1.154 110 R CA 0.630 56.710 56.100 -0.033 0.000 1.179 110 R CB 0.135 30.431 30.300 -0.006 0.000 1.189 110 R HN 0.314 nan 8.270 nan 0.000 0.526 111 A N -0.335 122.471 122.820 -0.023 0.000 2.456 111 A HA 0.077 4.397 4.320 -0.000 0.000 0.237 111 A C 1.367 178.943 177.584 -0.013 0.000 1.217 111 A CA -0.178 51.845 52.037 -0.024 0.000 0.962 111 A CB 0.589 19.594 19.000 0.008 0.000 1.079 111 A HN 0.118 nan 8.150 nan 0.000 0.536 112 Q N -0.154 119.628 119.800 -0.030 0.000 2.226 112 Q HA 0.366 4.706 4.340 -0.000 0.000 0.199 112 Q C 1.262 177.248 176.000 -0.023 0.000 0.945 112 Q CA 1.286 57.082 55.803 -0.012 0.000 0.861 112 Q CB -0.145 28.588 28.738 -0.008 0.000 0.953 112 Q HN 0.463 nan 8.270 nan 0.000 0.490 113 A N 1.116 123.900 122.820 -0.060 0.000 3.260 113 A HA 0.198 4.518 4.320 -0.000 0.000 0.268 113 A C 0.020 177.589 177.584 -0.026 0.000 1.491 113 A CA -0.178 51.836 52.037 -0.038 0.000 1.181 113 A CB -0.039 18.924 19.000 -0.063 0.000 1.137 113 A HN 0.044 nan 8.150 nan 0.000 0.642 114 E N 0.225 120.412 120.200 -0.022 0.000 2.660 114 E HA 0.175 4.525 4.350 -0.000 0.000 0.216 114 E C 0.378 176.971 176.600 -0.011 0.000 0.986 114 E CA 0.091 56.480 56.400 -0.017 0.000 1.037 114 E CB 0.700 30.384 29.700 -0.027 0.000 1.041 114 E HN 0.603 nan 8.360 nan 0.000 0.480 115 A N 1.812 124.630 122.820 -0.004 0.000 2.500 115 A HA 0.347 4.667 4.320 -0.000 0.000 0.285 115 A C 0.782 178.369 177.584 0.004 0.000 1.183 115 A CA 0.803 52.842 52.037 0.002 0.000 0.851 115 A CB -0.484 nan 19.000 nan 0.000 1.091 115 A HN 0.263 nan 8.150 nan 0.000 0.521 116 E N 1.279 121.479 120.200 0.001 0.000 3.232 116 E HA 0.750 5.100 4.350 -0.000 0.000 0.248 116 E C 0.585 177.186 176.600 0.001 0.000 1.048 116 E CA -0.652 55.749 56.400 0.002 0.000 1.204 116 E CB 0.514 nan 29.700 nan 0.000 1.535 116 E HN 2.355 nan 8.360 nan 0.000 0.567 117 G N -1.058 107.742 108.800 0.000 0.000 2.243 117 G HA2 0.528 4.488 3.960 -0.000 0.000 0.231 117 G HA3 0.528 4.488 3.960 -0.000 0.000 0.231 117 G C 0.163 175.063 174.900 0.000 0.000 2.559 117 G CA 0.646 45.746 45.100 -0.001 0.000 1.110 117 G HN 1.139 nan 8.290 nan 0.000 0.618 118 K N -0.571 119.829 120.400 -0.000 0.000 2.443 118 K HA 0.676 4.996 4.320 -0.000 0.000 0.268 118 K C 1.939 178.538 176.600 -0.000 0.000 0.971 118 K CA 1.650 57.937 56.287 0.000 0.000 0.902 118 K CB -0.760 nan 32.500 nan 0.000 0.950 118 K HN 1.967 nan 8.250 nan 0.000 0.525 119 T N 0.111 114.665 114.554 0.000 0.000 2.708 119 T HA 0.307 4.656 4.350 -0.000 0.000 0.266 119 T C 1.644 176.344 174.700 -0.001 0.000 1.037 119 T CA 2.304 64.404 62.100 -0.000 0.000 1.146 119 T CB -1.040 nan 68.868 nan 0.000 0.865 119 T HN 1.759 nan 8.240 nan 0.000 0.435 120 V N 1.599 121.512 119.914 -0.001 0.000 2.694 120 V HA 0.525 4.644 4.120 -0.000 0.000 0.306 120 V C 0.771 176.864 176.094 -0.003 0.000 1.054 120 V CA 0.271 62.570 62.300 -0.002 0.000 1.161 120 V CB -0.999 nan 31.823 nan 0.000 0.916 120 V HN 0.715 nan 8.190 nan 0.000 0.490 121 E N 4.176 124.374 120.200 -0.003 0.000 1.842 121 E HA 0.554 4.904 4.350 -0.000 0.000 0.278 121 E C 0.690 177.287 176.600 -0.004 0.000 1.171 121 E CA 0.405 56.803 56.400 -0.004 0.000 1.127 121 E CB 0.160 nan 29.700 nan 0.000 1.100 121 E HN 1.782 nan 8.360 nan 0.000 0.456 122 A N 1.589 124.407 122.820 -0.004 0.000 2.712 122 A HA 0.705 5.025 4.320 -0.000 0.000 0.211 122 A C 1.557 179.137 177.584 -0.006 0.000 1.877 122 A CA 1.211 53.245 52.037 -0.005 0.000 0.686 122 A CB -0.121 nan 19.000 nan 0.000 1.308 122 A HN 1.220 nan 8.150 nan 0.000 0.498 123 K N 0.927 121.323 120.400 -0.007 0.000 2.443 123 K HA 0.566 4.886 4.320 -0.000 0.000 0.252 123 K C -1.144 175.450 176.600 -0.009 0.000 0.933 123 K CA -0.916 55.365 56.287 -0.010 0.000 0.792 123 K CB 0.918 nan 32.500 nan 0.000 1.185 123 K HN 0.419 nan 8.250 nan 0.000 0.425 124 K N 3.861 124.255 120.400 -0.009 0.000 2.312 124 K HA 0.408 4.728 4.320 -0.000 0.000 0.287 124 K C -2.361 174.231 176.600 -0.013 0.000 1.062 124 K CA -1.818 54.464 56.287 -0.008 0.000 0.934 124 K CB 1.212 33.708 32.500 -0.007 0.000 1.027 124 K HN 0.640 nan 8.250 nan 0.000 0.478 125 P HA 0.494 nan 4.420 nan 0.000 0.290 125 P C -0.128 177.158 177.300 -0.023 0.000 1.283 125 P CA -0.818 62.268 63.100 -0.024 0.000 0.869 125 P CB 0.699 32.385 31.700 -0.025 0.000 1.100 126 I N -1.726 118.822 120.570 -0.036 0.000 8.883 126 I HA -0.139 4.031 4.170 -0.000 0.000 0.126 126 I C -1.914 174.193 176.117 -0.017 0.000 1.864 126 I CA -0.076 61.203 61.300 -0.035 0.000 2.038 126 I CB -1.688 36.295 38.000 -0.028 0.000 3.914 126 I HN 0.175 nan 8.210 nan 0.000 0.169 127 V N 5.577 125.483 119.914 -0.014 0.000 2.808 127 V HA 0.816 4.936 4.120 -0.000 0.000 0.308 127 V C -0.270 175.839 176.094 0.026 0.000 1.099 127 V CA -0.692 61.614 62.300 0.010 0.000 0.920 127 V CB 1.701 33.529 31.823 0.009 0.000 1.014 127 V HN 0.839 nan 8.190 nan 0.000 0.425 128 V N 4.261 124.209 119.914 0.056 0.000 2.555 128 V HA 0.568 4.688 4.120 -0.000 0.000 0.302 128 V C -0.331 175.830 176.094 0.111 0.000 1.038 128 V CA -0.676 61.680 62.300 0.094 0.000 0.887 128 V CB 2.155 34.049 31.823 0.119 0.000 0.991 128 V HN 0.874 nan 8.190 nan 0.000 0.434 129 K N 4.589 125.044 120.400 0.091 0.000 2.345 129 K HA 0.579 4.899 4.320 -0.000 0.000 0.255 129 K C -1.490 175.146 176.600 0.060 0.000 0.934 129 K CA -0.579 55.701 56.287 -0.011 0.000 0.801 129 K CB 2.155 34.634 32.500 -0.035 0.000 1.137 129 K HN 0.691 nan 8.250 nan 0.000 0.424 130 Y N -0.835 119.544 120.300 0.131 0.000 2.496 130 Y HA 0.765 5.315 4.550 -0.000 0.000 0.331 130 Y C 0.377 176.410 175.900 0.220 0.000 1.140 130 Y CA -1.231 56.951 58.100 0.135 0.000 1.166 130 Y CB 1.282 39.803 38.460 0.102 0.000 1.249 130 Y HN 0.729 nan 8.280 nan 0.000 0.479 131 G N 0.956 109.919 108.800 0.271 0.000 3.039 131 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.686 131 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.686 131 G C -0.059 174.818 174.900 -0.039 0.000 1.066 131 G CA -0.418 44.797 45.100 0.192 0.000 0.774 131 G HN 1.238 nan 8.290 nan 0.000 0.591 132 L N 1.064 122.234 121.223 -0.088 0.000 1.997 132 L HA -0.185 4.155 4.340 -0.000 0.000 0.216 132 L C 2.582 179.280 176.870 -0.287 0.000 1.074 132 L CA 2.378 57.140 54.840 -0.131 0.000 0.763 132 L CB -0.765 41.246 42.059 -0.080 0.000 0.890 132 L HN 0.575 nan 8.230 nan 0.000 0.434 133 N N -0.192 118.195 118.700 -0.522 0.000 2.120 133 N HA -0.167 4.573 4.740 -0.000 0.000 0.188 133 N C 1.716 176.798 175.510 -0.712 0.000 1.024 133 N CA 1.744 54.388 53.050 -0.676 0.000 0.852 133 N CB -0.617 37.491 38.487 -0.631 0.000 1.003 133 N HN 0.605 nan 8.380 nan 0.000 0.424 134 H N -0.561 118.494 119.070 -0.025 0.000 2.387 134 H HA 0.023 4.579 4.556 -0.000 0.000 0.299 134 H C 1.859 177.226 175.328 0.066 0.000 1.090 134 H CA 1.039 57.120 56.048 0.055 0.000 1.332 134 H CB -0.305 29.456 29.762 -0.003 0.000 1.386 134 H HN -0.023 nan 8.280 nan 0.000 0.516 135 V N 0.656 120.558 119.914 -0.020 0.000 2.295 135 V HA -0.267 3.853 4.120 -0.000 0.000 0.246 135 V C 2.297 178.396 176.094 0.008 0.000 1.049 135 V CA 2.267 64.577 62.300 0.016 0.000 1.024 135 V CB -0.734 31.093 31.823 0.006 0.000 0.648 135 V HN 0.536 nan 8.190 nan 0.000 0.447 136 T N -0.903 113.626 114.554 -0.042 0.000 2.652 136 T HA -0.234 4.116 4.350 -0.000 0.000 0.267 136 T C 1.783 176.538 174.700 0.093 0.000 1.039 136 T CA 2.034 64.133 62.100 -0.002 0.000 1.153 136 T CB -0.455 68.399 68.868 -0.024 0.000 0.863 136 T HN 0.522 nan 8.240 nan 0.000 0.428 137 Y N 0.375 120.691 120.300 0.026 0.000 2.242 137 Y HA 0.005 4.555 4.550 -0.000 0.000 0.291 137 Y C 2.310 178.230 175.900 0.033 0.000 1.137 137 Y CA -0.082 58.041 58.100 0.039 0.000 1.181 137 Y CB 0.001 38.488 38.460 0.046 0.000 0.989 137 Y HN 0.095 nan 8.280 nan 0.000 0.527 138 L N -0.201 121.136 121.223 0.191 0.000 2.395 138 L HA -0.160 4.180 4.340 -0.000 0.000 0.218 138 L C 1.967 178.883 176.870 0.077 0.000 1.130 138 L CA 1.082 55.989 54.840 0.112 0.000 0.826 138 L CB -0.714 41.404 42.059 0.099 0.000 0.941 138 L HN 0.381 nan 8.230 nan 0.000 0.451 139 I N -0.103 120.507 120.570 0.065 0.000 2.233 139 I HA -0.214 3.956 4.170 -0.000 0.000 0.243 139 I C 2.250 178.384 176.117 0.029 0.000 1.093 139 I CA 0.994 62.309 61.300 0.025 0.000 1.380 139 I CB -0.481 37.503 38.000 -0.025 0.000 1.067 139 I HN 0.308 nan 8.210 nan 0.000 0.413 140 E N 0.271 120.512 120.200 0.069 0.000 2.153 140 E HA -0.268 4.081 4.350 -0.000 0.000 0.194 140 E C 1.754 178.394 176.600 0.067 0.000 0.988 140 E CA 0.854 57.305 56.400 0.084 0.000 0.811 140 E CB -0.067 29.736 29.700 0.172 0.000 0.746 140 E HN 0.251 nan 8.360 nan 0.000 0.466 141 Q N 0.639 120.479 119.800 0.067 0.000 2.365 141 Q HA -0.012 4.327 4.340 -0.000 0.000 0.203 141 Q C -0.187 175.830 176.000 0.029 0.000 0.929 141 Q CA 0.539 56.364 55.803 0.035 0.000 0.948 141 Q CB -0.296 28.455 28.738 0.022 0.000 1.043 141 Q HN 0.172 nan 8.270 nan 0.000 0.505 142 S N -0.122 115.597 115.700 0.032 0.000 3.559 142 S HA -0.260 4.210 4.470 -0.000 0.000 0.369 142 S C 0.202 174.818 174.600 0.027 0.000 0.987 142 S CA 1.348 59.564 58.200 0.026 0.000 1.187 142 S CB -2.122 61.090 63.200 0.019 0.000 0.914 142 S HN 0.737 nan 8.310 nan 0.000 0.480 143 K N -1.564 118.856 120.400 0.034 0.000 2.582 143 K HA 0.605 4.925 4.320 -0.000 0.000 0.204 143 K C 0.354 176.980 176.600 0.043 0.000 1.221 143 K CA -0.026 56.280 56.287 0.032 0.000 1.048 143 K CB 0.499 33.012 32.500 0.021 0.000 1.011 143 K HN 0.746 nan 8.250 nan 0.000 0.597 144 A N 1.896 124.749 122.820 0.054 0.000 2.520 144 A HA 0.018 4.337 4.320 -0.000 0.000 0.245 144 A C 0.744 178.383 177.584 0.092 0.000 1.072 144 A CA 0.047 52.127 52.037 0.073 0.000 0.761 144 A CB 0.619 19.663 19.000 0.073 0.000 1.004 144 A HN 0.455 nan 8.150 nan 0.000 0.499 145 Q N 0.555 120.434 119.800 0.131 0.000 2.319 145 Q HA 0.414 4.754 4.340 -0.000 0.000 0.209 145 Q C -1.038 175.138 176.000 0.293 0.000 0.884 145 Q CA 0.094 56.012 55.803 0.191 0.000 0.938 145 Q CB 0.279 29.111 28.738 0.156 0.000 1.098 145 Q HN 0.718 nan 8.270 nan 0.000 0.517 146 L N -0.183 121.184 121.223 0.239 0.000 4.338 146 L HA 0.195 4.535 4.340 -0.000 0.000 0.261 146 L C -1.600 175.361 176.870 0.151 0.000 1.038 146 L CA -0.598 54.344 54.840 0.170 0.000 1.142 146 L CB 0.956 43.067 42.059 0.085 0.000 1.928 146 L HN -0.063 nan 8.230 nan 0.000 0.545 147 V N 2.362 122.347 119.914 0.118 0.000 2.850 147 V HA 0.997 5.117 4.120 -0.000 0.000 0.315 147 V C -0.566 175.593 176.094 0.107 0.000 1.064 147 V CA -0.684 61.683 62.300 0.112 0.000 0.979 147 V CB 1.933 33.810 31.823 0.090 0.000 1.039 147 V HN 0.572 nan 8.190 nan 0.000 0.452 148 V N 3.334 123.307 119.914 0.098 0.000 2.735 148 V HA 0.595 4.715 4.120 -0.000 0.000 0.310 148 V C -0.554 175.590 176.094 0.083 0.000 1.061 148 V CA -0.484 61.868 62.300 0.087 0.000 0.913 148 V CB 1.712 33.581 31.823 0.077 0.000 1.005 148 V HN 0.768 nan 8.190 nan 0.000 0.428 149 I N 2.789 123.404 120.570 0.075 0.000 2.474 149 I HA 0.674 4.844 4.170 -0.000 0.000 0.294 149 I C 0.455 176.599 176.117 0.044 0.000 1.005 149 I CA -0.540 60.789 61.300 0.048 0.000 1.113 149 I CB 1.831 39.853 38.000 0.036 0.000 1.289 149 I HN 0.765 nan 8.210 nan 0.000 0.436 150 A N 4.527 127.377 122.820 0.051 0.000 2.331 150 A HA 0.349 4.669 4.320 -0.000 0.000 0.283 150 A C 0.606 178.233 177.584 0.072 0.000 1.142 150 A CA -0.098 51.987 52.037 0.080 0.000 0.812 150 A CB 0.033 19.079 19.000 0.077 0.000 1.074 150 A HN 0.809 nan 8.150 nan 0.000 0.497 151 H N 0.770 119.855 119.070 0.026 0.000 2.357 151 H HA -0.062 4.493 4.556 -0.000 0.000 0.301 151 H C 0.546 175.890 175.328 0.027 0.000 1.082 151 H CA 1.999 58.061 56.048 0.023 0.000 1.342 151 H CB 0.088 29.858 29.762 0.013 0.000 1.389 151 H HN 0.768 nan 8.280 nan 0.000 0.511 152 D N 1.402 121.897 120.400 0.159 0.000 2.541 152 D HA 0.066 4.706 4.640 -0.000 0.000 0.231 152 D C -0.995 175.349 176.300 0.074 0.000 1.163 152 D CA 0.023 54.080 54.000 0.095 0.000 1.077 152 D CB -0.422 40.419 40.800 0.068 0.000 1.110 152 D HN -0.070 nan 8.370 nan 0.000 0.499 153 V N 3.345 123.301 119.914 0.070 0.000 2.524 153 V HA 0.383 4.503 4.120 -0.000 0.000 0.297 153 V C -0.363 175.762 176.094 0.052 0.000 1.035 153 V CA -1.012 61.320 62.300 0.054 0.000 0.867 153 V CB 1.814 33.665 31.823 0.047 0.000 1.004 153 V HN 0.365 nan 8.190 nan 0.000 0.426 154 D N 4.544 124.972 120.400 0.046 0.000 2.619 154 D HA 0.508 5.148 4.640 -0.000 0.000 0.241 154 D C -2.574 173.747 176.300 0.035 0.000 1.087 154 D CA -1.490 52.536 54.000 0.042 0.000 0.851 154 D CB 2.992 43.820 40.800 0.047 0.000 1.474 154 D HN 0.347 nan 8.370 nan 0.000 0.478 155 P HA -0.016 nan 4.420 nan 0.000 0.261 155 P C 0.940 178.259 177.300 0.030 0.000 1.158 155 P CA -0.016 63.100 63.100 0.027 0.000 0.758 155 P CB 0.543 32.253 31.700 0.017 0.000 0.763 156 I N 2.139 122.730 120.570 0.035 0.000 2.353 156 I HA -0.203 3.967 4.170 -0.000 0.000 0.248 156 I C 1.942 178.081 176.117 0.036 0.000 1.119 156 I CA 1.312 62.636 61.300 0.040 0.000 1.417 156 I CB -0.718 37.310 38.000 0.047 0.000 1.078 156 I HN 0.364 nan 8.210 nan 0.000 0.421 157 E N 0.736 120.953 120.200 0.029 0.000 2.208 157 E HA -0.249 4.101 4.350 -0.000 0.000 0.202 157 E C 2.165 178.774 176.600 0.016 0.000 1.014 157 E CA 1.300 57.712 56.400 0.020 0.000 0.819 157 E CB -0.607 29.095 29.700 0.003 0.000 0.735 157 E HN 0.459 nan 8.360 nan 0.000 0.469 158 L N -0.463 120.769 121.223 0.014 0.000 2.079 158 L HA -0.144 4.196 4.340 -0.000 0.000 0.210 158 L C 2.215 179.104 176.870 0.032 0.000 1.081 158 L CA 0.931 55.778 54.840 0.011 0.000 0.752 158 L CB -0.294 41.772 42.059 0.012 0.000 0.896 158 L HN 0.105 nan 8.230 nan 0.000 0.433 159 V N -1.537 118.402 119.914 0.041 0.000 3.605 159 V HA 0.037 4.157 4.120 -0.000 0.000 0.284 159 V C 1.961 178.088 176.094 0.054 0.000 1.386 159 V CA 0.237 62.562 62.300 0.041 0.000 1.053 159 V CB 1.081 32.917 31.823 0.022 0.000 0.857 159 V HN 0.095 nan 8.190 nan 0.000 0.436 160 V N 0.317 120.278 119.914 0.078 0.000 2.332 160 V HA -0.308 3.812 4.120 -0.000 0.000 0.248 160 V C 2.082 178.269 176.094 0.154 0.000 1.055 160 V CA 2.937 65.295 62.300 0.097 0.000 1.038 160 V CB -0.836 31.047 31.823 0.101 0.000 0.651 160 V HN 0.842 nan 8.190 nan 0.000 0.450 161 W N 0.003 121.270 121.300 -0.055 0.000 2.338 161 W HA -0.258 4.402 4.660 -0.000 0.000 0.304 161 W C 2.285 178.751 176.519 -0.088 0.000 1.212 161 W CA 1.489 58.794 57.345 -0.067 0.000 1.264 161 W CB -0.087 29.331 29.460 -0.070 0.000 1.142 161 W HN 0.282 nan 8.180 nan 0.000 0.512 162 L N 2.332 123.491 121.223 -0.106 0.000 2.046 162 L HA -0.134 4.205 4.340 -0.000 0.000 0.208 162 L C -0.568 176.055 176.870 -0.411 0.000 1.077 162 L CA 2.085 56.742 54.840 -0.305 0.000 0.747 162 L CB -2.017 39.933 42.059 -0.181 0.000 0.896 162 L HN -0.212 nan 8.230 nan 0.000 0.432 163 P HA -0.164 nan 4.420 nan 0.000 0.216 163 P C 1.387 178.543 177.300 -0.241 0.000 1.150 163 P CA 2.042 64.769 63.100 -0.621 0.000 0.837 163 P CB -0.141 31.290 31.700 -0.448 0.000 0.786 164 A N -0.207 122.513 122.820 -0.168 0.000 1.898 164 A HA -0.131 4.189 4.320 -0.000 0.000 0.216 164 A C 2.255 179.600 177.584 -0.397 0.000 1.181 164 A CA 1.335 53.214 52.037 -0.263 0.000 0.620 164 A CB -1.603 17.241 19.000 -0.259 0.000 0.819 164 A HN 0.161 nan 8.150 nan 0.000 0.442 165 L N 0.717 121.562 121.223 -0.631 0.000 2.017 165 L HA -0.203 4.137 4.340 -0.000 0.000 0.208 165 L C 2.753 179.387 176.870 -0.394 0.000 1.073 165 L CA 2.533 56.944 54.840 -0.715 0.000 0.745 165 L CB -0.767 40.606 42.059 -1.144 0.000 0.894 165 L HN 0.667 nan 8.230 nan 0.000 0.432 166 C N -1.348 117.753 119.300 -0.333 0.000 2.422 166 C HA -0.037 4.423 4.460 -0.000 0.000 0.279 166 C C 2.673 177.611 174.990 -0.088 0.000 1.305 166 C CA 0.541 59.446 59.018 -0.188 0.000 1.757 166 C CB -1.468 26.167 27.740 -0.175 0.000 1.962 166 C HN 0.536 nan 8.230 nan 0.000 0.499 167 R N 1.083 121.540 120.500 -0.073 0.000 2.307 167 R HA 0.139 4.479 4.340 -0.000 0.000 0.199 167 R C 2.005 178.299 176.300 -0.011 0.000 1.000 167 R CA 0.721 56.847 56.100 0.043 0.000 1.023 167 R CB -0.369 30.053 30.300 0.203 0.000 0.908 167 R HN 0.600 nan 8.270 nan 0.000 0.473 168 K N -0.987 119.361 120.400 -0.087 0.000 2.374 168 K HA 0.144 4.464 4.320 -0.000 0.000 0.196 168 K C 0.425 176.990 176.600 -0.058 0.000 1.023 168 K CA 0.176 56.413 56.287 -0.082 0.000 1.103 168 K CB 0.602 33.022 32.500 -0.133 0.000 0.848 168 K HN 0.137 nan 8.250 nan 0.000 0.528 169 M N 0.089 119.658 119.600 -0.051 0.000 2.306 169 M HA 0.107 4.587 4.480 -0.000 0.000 0.292 169 M C -0.290 176.012 176.300 0.002 0.000 1.018 169 M CA 0.376 55.660 55.300 -0.026 0.000 1.007 169 M CB 0.552 33.130 32.600 -0.036 0.000 1.510 169 M HN -0.040 nan 8.290 nan 0.000 0.537 170 E N 1.068 121.277 120.200 0.015 0.000 2.403 170 E HA -0.140 4.210 4.350 -0.000 0.000 0.241 170 E C -0.643 175.988 176.600 0.052 0.000 1.201 170 E CA 0.339 56.764 56.400 0.041 0.000 0.721 170 E CB -2.015 27.707 29.700 0.037 0.000 1.245 170 E HN 0.230 nan 8.360 nan 0.000 0.392 171 V N 2.128 122.073 119.914 0.050 0.000 2.406 171 V HA 0.223 4.343 4.120 -0.000 0.000 0.272 171 V C -1.323 174.839 176.094 0.114 0.000 1.043 171 V CA -1.162 61.178 62.300 0.067 0.000 0.915 171 V CB 1.255 33.107 31.823 0.048 0.000 0.988 171 V HN 0.036 nan 8.190 nan 0.000 0.466 172 P HA 0.241 nan 4.420 nan 0.000 0.272 172 P C -1.465 175.944 177.300 0.181 0.000 1.230 172 P CA -0.033 63.143 63.100 0.126 0.000 0.788 172 P CB 0.591 32.303 31.700 0.021 0.000 0.949 173 Y N -1.165 119.115 120.300 -0.035 0.000 2.470 173 Y HA 0.598 5.148 4.550 -0.000 0.000 0.341 173 Y C -1.300 174.564 175.900 -0.060 0.000 1.021 173 Y CA -1.470 56.602 58.100 -0.046 0.000 1.025 173 Y CB 0.250 38.677 38.460 -0.055 0.000 1.266 173 Y HN 0.303 nan 8.280 nan 0.000 0.448 174 C N 4.851 124.118 119.300 -0.055 0.000 2.435 174 C HA 0.730 5.190 4.460 -0.000 0.000 0.333 174 C C 0.248 175.222 174.990 -0.027 0.000 1.202 174 C CA -0.993 57.956 59.018 -0.114 0.000 1.830 174 C CB 0.737 28.441 27.740 -0.061 0.000 2.326 174 C HN 0.852 nan 8.230 nan 0.000 0.507 175 I N 1.467 122.017 120.570 -0.033 0.000 2.503 175 I HA 0.435 4.605 4.170 -0.000 0.000 0.277 175 I C -0.124 176.098 176.117 0.176 0.000 1.078 175 I CA -0.274 61.020 61.300 -0.009 0.000 1.184 175 I CB 0.291 38.163 38.000 -0.213 0.000 1.353 175 I HN 0.296 nan 8.210 nan 0.000 0.490 176 V N 5.690 125.694 119.914 0.149 0.000 2.715 176 V HA 0.090 4.209 4.120 -0.000 0.000 0.299 176 V C 1.479 177.714 176.094 0.235 0.000 1.054 176 V CA 0.277 62.666 62.300 0.148 0.000 1.077 176 V CB 1.624 33.500 31.823 0.089 0.000 0.972 176 V HN 0.866 nan 8.190 nan 0.000 0.484 177 K N 3.542 124.003 120.400 0.101 0.000 2.026 177 K HA 0.060 4.380 4.320 -0.000 0.000 0.208 177 K C 0.780 177.409 176.600 0.048 0.000 1.048 177 K CA 1.336 57.619 56.287 -0.007 0.000 0.929 177 K CB -0.193 32.230 32.500 -0.127 0.000 0.713 177 K HN 0.857 nan 8.250 nan 0.000 0.439 178 G N -0.390 108.435 108.800 0.042 0.000 2.513 178 G HA2 0.151 4.111 3.960 -0.000 0.000 0.317 178 G HA3 0.151 4.111 3.960 -0.000 0.000 0.317 178 G C -0.345 174.583 174.900 0.046 0.000 1.277 178 G CA -0.546 44.576 45.100 0.037 0.000 0.955 178 G HN 0.053 nan 8.290 nan 0.000 0.484 179 K N 1.653 122.081 120.400 0.048 0.000 2.097 179 K HA -0.086 4.234 4.320 -0.000 0.000 0.206 179 K C 2.542 179.164 176.600 0.037 0.000 1.049 179 K CA 1.735 58.050 56.287 0.048 0.000 0.933 179 K CB -0.048 32.480 32.500 0.046 0.000 0.717 179 K HN 0.506 nan 8.250 nan 0.000 0.442 180 A N 1.377 124.211 122.820 0.024 0.000 1.902 180 A HA -0.169 4.151 4.320 -0.000 0.000 0.217 180 A C 2.151 179.744 177.584 0.014 0.000 1.181 180 A CA 1.372 53.417 52.037 0.013 0.000 0.623 180 A CB -0.539 18.463 19.000 0.004 0.000 0.818 180 A HN 0.303 nan 8.150 nan 0.000 0.443 181 R N -0.965 119.546 120.500 0.019 0.000 2.081 181 R HA -0.110 4.230 4.340 -0.000 0.000 0.235 181 R C 2.038 178.359 176.300 0.035 0.000 1.131 181 R CA 1.569 57.683 56.100 0.024 0.000 0.960 181 R CB -0.428 29.885 30.300 0.021 0.000 0.856 181 R HN 0.440 nan 8.270 nan 0.000 0.436 182 L N 0.319 121.567 121.223 0.042 0.000 2.083 182 L HA -0.047 4.293 4.340 -0.000 0.000 0.209 182 L C 2.162 179.060 176.870 0.046 0.000 1.083 182 L CA 2.196 57.068 54.840 0.054 0.000 0.752 182 L CB -0.920 41.179 42.059 0.067 0.000 0.899 182 L HN 0.280 nan 8.230 nan 0.000 0.433 183 G N -1.682 107.134 108.800 0.026 0.000 2.408 183 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.217 183 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.217 183 G C 1.650 176.527 174.900 -0.038 0.000 1.150 183 G CA 0.951 46.040 45.100 -0.019 0.000 0.776 183 G HN 0.560 nan 8.290 nan 0.000 0.542 184 S N 0.324 116.024 115.700 0.000 0.000 2.383 184 S HA 0.005 4.475 4.470 -0.000 0.000 0.227 184 S C 2.106 176.788 174.600 0.138 0.000 1.026 184 S CA 0.996 59.213 58.200 0.029 0.000 0.981 184 S CB -0.167 63.044 63.200 0.018 0.000 0.818 184 S HN 0.116 nan 8.310 nan 0.000 0.472 185 I N 2.113 122.741 120.570 0.098 0.000 3.793 185 I HA 0.168 4.338 4.170 -0.000 0.000 0.315 185 I C 1.619 177.760 176.117 0.041 0.000 1.275 185 I CA 0.028 61.380 61.300 0.087 0.000 1.214 185 I CB 0.467 38.498 38.000 0.051 0.000 1.018 185 I HN 0.390 nan 8.210 nan 0.000 0.439 186 V N -2.823 117.121 119.914 0.050 0.000 3.647 186 V HA 0.177 4.297 4.120 -0.000 0.000 0.279 186 V C 0.802 176.902 176.094 0.010 0.000 1.314 186 V CA 0.122 62.444 62.300 0.037 0.000 1.125 186 V CB -1.061 30.808 31.823 0.077 0.000 0.907 186 V HN 0.453 nan 8.190 nan 0.000 0.434 187 H N -0.981 118.014 119.070 -0.125 0.000 2.936 187 H HA -0.128 4.428 4.556 -0.000 0.000 0.276 187 H C 0.805 175.994 175.328 -0.232 0.000 1.216 187 H CA 0.994 56.965 56.048 -0.128 0.000 1.132 187 H CB -1.595 28.134 29.762 -0.055 0.000 1.303 187 H HN 0.677 nan 8.280 nan 0.000 0.370 188 K N 0.785 121.007 120.400 -0.297 0.000 2.136 188 K HA 0.348 4.668 4.320 -0.000 0.000 0.237 188 K C 0.566 177.054 176.600 -0.186 0.000 1.048 188 K CA 0.002 56.062 56.287 -0.379 0.000 0.880 188 K CB 0.549 32.700 32.500 -0.582 0.000 1.105 188 K HN 0.114 nan 8.250 nan 0.000 0.507 189 K N 0.042 120.365 120.400 -0.129 0.000 2.934 189 K HA 0.321 4.641 4.320 -0.000 0.000 0.210 189 K C -1.444 175.125 176.600 -0.051 0.000 1.122 189 K CA -0.242 55.997 56.287 -0.081 0.000 1.033 189 K CB 0.923 33.387 32.500 -0.061 0.000 0.779 189 K HN 0.722 nan 8.250 nan 0.000 0.459 190 T N -1.290 113.231 114.554 -0.055 0.000 2.786 190 T HA 0.573 4.923 4.350 -0.000 0.000 0.316 190 T C -0.854 173.834 174.700 -0.020 0.000 1.503 190 T CA -1.097 60.991 62.100 -0.021 0.000 1.019 190 T CB 1.391 70.263 68.868 0.007 0.000 1.415 190 T HN 0.043 nan 8.240 nan 0.000 0.496 191 A N 1.018 123.841 122.820 0.005 0.000 2.366 191 A HA 0.729 5.049 4.320 -0.000 0.000 0.249 191 A C 0.329 177.939 177.584 0.044 0.000 1.084 191 A CA -0.319 51.729 52.037 0.018 0.000 0.794 191 A CB 0.354 19.368 19.000 0.023 0.000 1.034 191 A HN 0.767 nan 8.150 nan 0.000 0.491 192 S N 0.042 115.777 115.700 0.059 0.000 2.594 192 S HA 0.401 4.871 4.470 -0.000 0.000 0.296 192 S C 0.773 175.426 174.600 0.088 0.000 1.124 192 S CA -0.616 57.645 58.200 0.101 0.000 1.011 192 S CB 1.326 64.614 63.200 0.147 0.000 1.016 192 S HN 0.592 nan 8.310 nan 0.000 0.485 193 V N 4.869 124.833 119.914 0.083 0.000 2.358 193 V HA 0.067 4.187 4.120 -0.000 0.000 0.246 193 V C 0.238 176.371 176.094 0.065 0.000 1.047 193 V CA 1.454 63.793 62.300 0.065 0.000 1.035 193 V CB -0.573 31.281 31.823 0.051 0.000 0.658 193 V HN 0.644 nan 8.190 nan 0.000 0.452 194 L N -1.229 120.040 121.223 0.076 0.000 2.359 194 L HA 0.712 5.052 4.340 -0.000 0.000 0.256 194 L C -0.663 176.274 176.870 0.111 0.000 1.026 194 L CA -0.255 54.630 54.840 0.074 0.000 0.828 194 L CB 2.028 44.113 42.059 0.044 0.000 1.406 194 L HN 0.327 nan 8.230 nan 0.000 0.413 195 C N 0.432 119.800 119.300 0.113 0.000 3.318 195 C HA 0.962 5.422 4.460 -0.000 0.000 0.322 195 C C -1.250 173.811 174.990 0.118 0.000 1.398 195 C CA -1.049 58.053 59.018 0.140 0.000 1.339 195 C CB 1.126 28.975 27.740 0.182 0.000 1.668 195 C HN 0.921 nan 8.230 nan 0.000 0.462 196 L N -0.692 120.607 121.223 0.127 0.000 2.393 196 L HA 0.891 5.231 4.340 -0.000 0.000 0.260 196 L C -0.442 176.506 176.870 0.130 0.000 1.002 196 L CA -0.320 54.593 54.840 0.121 0.000 0.818 196 L CB 1.861 43.978 42.059 0.098 0.000 1.369 196 L HN 0.771 nan 8.230 nan 0.000 0.412 197 T N 1.073 115.715 114.554 0.146 0.000 2.749 197 T HA 0.457 4.807 4.350 -0.000 0.000 0.287 197 T C -0.162 174.587 174.700 0.082 0.000 0.970 197 T CA -0.157 62.013 62.100 0.117 0.000 0.980 197 T CB 0.822 69.797 68.868 0.177 0.000 0.924 197 T HN 0.779 nan 8.240 nan 0.000 0.456 198 T N 4.054 118.635 114.554 0.045 0.000 2.821 198 T HA 0.481 4.831 4.350 -0.000 0.000 0.307 198 T C -0.422 174.273 174.700 -0.008 0.000 1.034 198 T CA -0.299 61.819 62.100 0.029 0.000 0.953 198 T CB -0.468 68.420 68.868 0.033 0.000 0.968 198 T HN 0.641 nan 8.240 nan 0.000 0.462 199 V N 3.839 123.734 119.914 -0.032 0.000 3.419 199 V HA -0.141 3.979 4.120 -0.000 0.000 0.488 199 V C 0.702 176.705 176.094 -0.151 0.000 0.682 199 V CA 0.316 62.569 62.300 -0.079 0.000 2.031 199 V CB -1.296 30.495 31.823 -0.052 0.000 2.473 199 V HN 0.916 nan 8.190 nan 0.000 0.503 200 K N 4.142 124.375 120.400 -0.278 0.000 3.323 200 K HA 0.497 4.817 4.320 -0.000 0.000 0.227 200 K C 0.521 176.988 176.600 -0.221 0.000 1.136 200 K CA 1.083 57.134 56.287 -0.393 0.000 1.540 200 K CB 0.162 32.157 32.500 -0.843 0.000 2.096 200 K HN 1.309 nan 8.250 nan 0.000 0.579 201 N N -0.349 118.230 118.700 -0.201 0.000 3.937 201 N HA 0.114 4.854 4.740 -0.000 0.000 0.161 201 N C -1.328 174.130 175.510 -0.086 0.000 1.467 201 N CA 0.332 53.313 53.050 -0.114 0.000 0.884 201 N CB -0.286 38.147 38.487 -0.090 0.000 1.743 201 N HN 0.657 nan 8.380 nan 0.000 0.725 202 E N -1.996 118.162 120.200 -0.069 0.000 4.570 202 E HA -0.323 4.026 4.350 -0.000 0.000 0.259 202 E C -0.466 176.118 176.600 -0.027 0.000 0.782 202 E CA 2.033 58.409 56.400 -0.040 0.000 1.422 202 E CB -1.005 28.679 29.700 -0.026 0.000 1.734 202 E HN 0.672 nan 8.360 nan 0.000 0.390 203 D N 0.914 121.294 120.400 -0.033 0.000 2.402 203 D HA 0.022 4.662 4.640 -0.000 0.000 0.268 203 D C 0.594 176.882 176.300 -0.021 0.000 1.294 203 D CA 1.001 54.998 54.000 -0.005 0.000 0.945 203 D CB 0.535 41.339 40.800 0.006 0.000 1.112 203 D HN 0.257 nan 8.370 nan 0.000 0.517 204 K N 2.994 123.413 120.400 0.032 0.000 2.493 204 K HA 0.095 4.415 4.320 -0.000 0.000 0.201 204 K C 1.558 178.224 176.600 0.110 0.000 1.355 204 K CA -0.411 55.914 56.287 0.063 0.000 0.953 204 K CB 0.344 32.862 32.500 0.031 0.000 1.316 204 K HN 0.243 nan 8.250 nan 0.000 0.522 205 L N 1.823 123.093 121.223 0.078 0.000 2.027 205 L HA -0.059 4.280 4.340 -0.000 0.000 0.206 205 L C 2.067 178.984 176.870 0.077 0.000 1.074 205 L CA 1.786 56.665 54.840 0.065 0.000 0.745 205 L CB -0.928 41.156 42.059 0.041 0.000 0.898 205 L HN 0.197 nan 8.230 nan 0.000 0.433 206 E N -0.615 119.644 120.200 0.097 0.000 2.106 206 E HA -0.166 4.184 4.350 -0.000 0.000 0.192 206 E C 2.217 178.890 176.600 0.122 0.000 0.984 206 E CA 0.778 57.235 56.400 0.095 0.000 0.806 206 E CB -0.257 29.501 29.700 0.098 0.000 0.750 206 E HN 0.282 nan 8.360 nan 0.000 0.458 207 F N 2.007 121.958 119.950 0.001 0.000 2.126 207 F HA -0.234 4.293 4.527 -0.000 0.000 0.299 207 F C 2.700 178.501 175.800 0.001 0.000 1.096 207 F CA 1.753 59.754 58.000 0.003 0.000 1.255 207 F CB -0.386 38.617 39.000 0.006 0.000 0.997 207 F HN 0.008 nan 8.300 nan 0.000 0.479 208 S N -0.725 115.059 115.700 0.139 0.000 2.382 208 S HA -0.244 4.226 4.470 -0.000 0.000 0.228 208 S C 2.071 176.667 174.600 -0.006 0.000 1.027 208 S CA 1.268 59.499 58.200 0.052 0.000 0.991 208 S CB -0.643 62.591 63.200 0.056 0.000 0.823 208 S HN 0.402 nan 8.310 nan 0.000 0.469 209 K N 1.454 121.852 120.400 -0.004 0.000 2.097 209 K HA 0.009 4.329 4.320 -0.000 0.000 0.205 209 K C 2.171 178.731 176.600 -0.067 0.000 1.050 209 K CA 1.525 57.796 56.287 -0.027 0.000 0.938 209 K CB -0.401 32.094 32.500 -0.008 0.000 0.718 209 K HN 0.739 nan 8.250 nan 0.000 0.442 210 I N -1.550 118.951 120.570 -0.115 0.000 2.761 210 I HA -0.092 4.077 4.170 -0.000 0.000 0.261 210 I C 2.019 178.017 176.117 -0.198 0.000 1.198 210 I CA 0.610 61.807 61.300 -0.171 0.000 1.482 210 I CB -0.202 37.660 38.000 -0.229 0.000 1.100 210 I HN 0.062 nan 8.210 nan 0.000 0.445 211 L N 1.318 122.428 121.223 -0.188 0.000 2.027 211 L HA -0.198 4.142 4.340 -0.000 0.000 0.206 211 L C 2.682 179.494 176.870 -0.097 0.000 1.074 211 L CA 1.880 56.639 54.840 -0.134 0.000 0.745 211 L CB -0.242 41.771 42.059 -0.078 0.000 0.898 211 L HN 0.297 nan 8.230 nan 0.000 0.433 212 E N 0.447 120.601 120.200 -0.076 0.000 2.051 212 E HA -0.223 4.127 4.350 -0.000 0.000 0.192 212 E C 1.978 178.524 176.600 -0.089 0.000 0.991 212 E CA 1.789 58.149 56.400 -0.067 0.000 0.799 212 E CB -0.306 29.366 29.700 -0.047 0.000 0.748 212 E HN 0.545 nan 8.360 nan 0.000 0.449 213 A N 1.011 123.772 122.820 -0.098 0.000 1.933 213 A HA -0.122 4.198 4.320 -0.000 0.000 0.218 213 A C 2.347 179.835 177.584 -0.160 0.000 1.175 213 A CA 1.335 53.304 52.037 -0.114 0.000 0.628 213 A CB -0.630 18.316 19.000 -0.091 0.000 0.814 213 A HN 0.440 nan 8.150 nan 0.000 0.444 214 I N 0.424 120.896 120.570 -0.164 0.000 2.202 214 I HA -0.159 4.011 4.170 -0.000 0.000 0.242 214 I C 1.655 177.660 176.117 -0.187 0.000 1.091 214 I CA 2.073 63.254 61.300 -0.199 0.000 1.368 214 I CB -0.490 37.380 38.000 -0.215 0.000 1.058 214 I HN 0.467 nan 8.210 nan 0.000 0.410 215 K N 1.231 121.549 120.400 -0.137 0.000 2.589 215 K HA 0.253 4.572 4.320 -0.000 0.000 0.204 215 K C 0.337 176.864 176.600 -0.122 0.000 1.029 215 K CA 0.581 56.806 56.287 -0.104 0.000 1.177 215 K CB -0.353 32.113 32.500 -0.056 0.000 0.902 215 K HN 0.144 nan 8.250 nan 0.000 0.501 216 A N 1.581 124.307 122.820 -0.158 0.000 2.705 216 A HA 0.192 4.512 4.320 -0.000 0.000 0.294 216 A C 0.184 177.598 177.584 -0.284 0.000 1.039 216 A CA -0.490 51.442 52.037 -0.175 0.000 1.005 216 A CB -0.599 18.322 19.000 -0.132 0.000 1.192 216 A HN 0.640 nan 8.150 nan 0.000 0.513 217 N N -2.390 116.095 118.700 -0.359 0.000 2.036 217 N HA 0.164 4.904 4.740 -0.000 0.000 0.228 217 N C -0.640 174.690 175.510 -0.299 0.000 1.368 217 N CA -0.006 52.644 53.050 -0.668 0.000 0.846 217 N CB 0.673 38.329 38.487 -1.385 0.000 1.145 217 N HN 0.223 nan 8.380 nan 0.000 0.502 218 F N 3.190 122.956 119.950 -0.307 0.000 2.946 218 F HA 0.282 4.809 4.527 -0.000 0.000 0.399 218 F C -1.061 174.633 175.800 -0.177 0.000 1.269 218 F CA -0.924 56.950 58.000 -0.209 0.000 1.165 218 F CB 0.049 38.914 39.000 -0.224 0.000 2.380 218 F HN 0.020 nan 8.300 nan 0.000 0.589 219 N N 1.295 119.802 118.700 -0.323 0.000 3.052 219 N HA 0.145 4.885 4.740 -0.000 0.000 0.302 219 N C -1.087 174.227 175.510 -0.326 0.000 1.332 219 N CA -0.038 52.861 53.050 -0.253 0.000 1.129 219 N CB 0.338 38.721 38.487 -0.174 0.000 1.436 219 N HN 0.296 nan 8.380 nan 0.000 0.536 220 D N 0.625 120.707 120.400 -0.531 0.000 2.547 220 D HA 0.351 4.991 4.640 -0.000 0.000 0.231 220 D C -0.196 175.879 176.300 -0.376 0.000 1.099 220 D CA -0.396 53.281 54.000 -0.538 0.000 0.901 220 D CB 2.088 42.350 40.800 -0.897 0.000 1.478 220 D HN -0.046 nan 8.370 nan 0.000 0.471 221 K N -0.241 120.046 120.400 -0.189 0.000 2.399 221 K HA 0.446 4.766 4.320 -0.000 0.000 0.247 221 K C -0.319 176.287 176.600 0.010 0.000 1.036 221 K CA -0.419 55.873 56.287 0.007 0.000 0.977 221 K CB 0.308 32.848 32.500 0.066 0.000 1.272 221 K HN 0.202 nan 8.250 nan 0.000 0.501 222 F N 1.733 121.710 119.950 0.045 0.000 2.464 222 F HA 0.068 4.595 4.527 -0.000 0.000 0.353 222 F C 0.626 176.458 175.800 0.053 0.000 1.191 222 F CA -0.308 57.743 58.000 0.086 0.000 1.147 222 F CB -0.027 39.028 39.000 0.091 0.000 1.294 222 F HN 0.261 nan 8.300 nan 0.000 0.583 223 D N 3.949 124.421 120.400 0.121 0.000 2.317 223 D HA 0.022 4.662 4.640 -0.000 0.000 0.252 223 D C -0.264 176.127 176.300 0.152 0.000 1.174 223 D CA 0.381 54.447 54.000 0.109 0.000 0.866 223 D CB 0.729 41.553 40.800 0.039 0.000 1.127 223 D HN 0.451 nan 8.370 nan 0.000 0.467 224 E N 4.543 124.853 120.200 0.183 0.000 3.191 224 E HA 0.196 4.546 4.350 -0.000 0.000 0.303 224 E C -0.277 176.431 176.600 0.181 0.000 1.197 224 E CA -0.226 56.309 56.400 0.224 0.000 0.901 224 E CB 0.440 30.337 29.700 0.328 0.000 1.446 224 E HN 0.412 nan 8.360 nan 0.000 0.385 225 V N -0.507 119.507 119.914 0.168 0.000 5.138 225 V HA 0.312 4.432 4.120 -0.000 0.000 0.125 225 V C 0.545 176.738 176.094 0.164 0.000 1.240 225 V CA -0.587 61.806 62.300 0.156 0.000 0.974 225 V CB -0.386 31.530 31.823 0.156 0.000 1.164 225 V HN 0.154 nan 8.190 nan 0.000 0.660 226 R N 1.879 122.490 120.500 0.186 0.000 2.399 226 R HA 0.233 4.572 4.340 -0.000 0.000 0.324 226 R C 0.703 177.133 176.300 0.216 0.000 1.030 226 R CA -0.059 56.160 56.100 0.199 0.000 0.984 226 R CB 0.734 31.147 30.300 0.187 0.000 0.961 226 R HN 0.478 nan 8.270 nan 0.000 0.433 227 K N 1.801 122.317 120.400 0.194 0.000 2.026 227 K HA -0.133 4.187 4.320 -0.000 0.000 0.208 227 K C 1.256 177.949 176.600 0.156 0.000 1.048 227 K CA 1.375 57.771 56.287 0.182 0.000 0.929 227 K CB 0.197 32.793 32.500 0.160 0.000 0.713 227 K HN 0.229 nan 8.250 nan 0.000 0.439 228 K N -2.782 117.694 120.400 0.126 0.000 2.552 228 K HA 0.017 4.337 4.320 -0.000 0.000 0.196 228 K C -1.008 175.586 176.600 -0.010 0.000 1.785 228 K CA -0.250 56.028 56.287 -0.015 0.000 1.076 228 K CB 0.116 32.559 32.500 -0.095 0.000 1.559 228 K HN 0.118 nan 8.250 nan 0.000 0.591 229 W N 3.106 124.403 121.300 -0.006 0.000 2.571 229 W HA 0.075 4.735 4.660 0.000 0.000 0.351 229 W C 0.072 176.583 176.519 -0.014 0.000 1.106 229 W CA 1.791 59.133 57.345 -0.005 0.000 1.158 229 W CB -0.360 29.108 29.460 0.013 0.000 1.161 229 W HN 0.130 nan 8.180 nan 0.000 0.578 230 G N 2.934 111.369 108.800 -0.608 0.000 2.659 230 G HA2 0.667 4.627 3.960 -0.000 0.000 0.296 230 G HA3 0.667 4.627 3.960 -0.000 0.000 0.296 230 G C -0.413 174.062 174.900 -0.708 0.000 1.369 230 G CA 0.201 45.051 45.100 -0.416 0.000 0.937 230 G HN 1.043 nan 8.290 nan 0.000 0.485 231 G N -1.182 107.408 108.800 -0.349 0.000 2.434 231 G HA2 0.485 4.445 3.960 -0.000 0.000 0.671 231 G HA3 0.485 4.445 3.960 -0.000 0.000 0.671 231 G C 0.409 175.321 174.900 0.020 0.000 1.280 231 G CA 0.629 45.571 45.100 -0.263 0.000 0.975 231 G HN 2.227 nan 8.290 nan 0.000 0.510 232 G N -2.109 106.744 108.800 0.088 0.000 4.397 232 G HA2 0.628 4.588 3.960 -0.000 0.000 0.149 232 G HA3 0.628 4.588 3.960 -0.000 0.000 0.149 232 G C 0.877 175.875 174.900 0.163 0.000 0.854 232 G CA 2.031 47.296 45.100 0.275 0.000 0.842 232 G HN 2.941 nan 8.290 nan 0.000 0.432 233 V N -2.617 117.339 119.914 0.072 0.000 3.243 233 V HA 0.206 4.326 4.120 -0.000 0.000 0.468 233 V C -0.418 175.693 176.094 0.027 0.000 0.682 233 V CA 0.189 62.512 62.300 0.039 0.000 2.008 233 V CB -1.166 30.683 31.823 0.043 0.000 2.470 233 V HN 1.944 nan 8.190 nan 0.000 0.497 234 M N 1.570 121.176 119.600 0.011 0.000 3.420 234 M HA 0.107 4.587 4.480 -0.000 0.000 0.181 234 M C 1.182 177.483 176.300 0.002 0.000 1.291 234 M CA 1.530 56.828 55.300 -0.004 0.000 0.896 234 M CB -2.039 30.549 32.600 -0.019 0.000 1.566 234 M HN 2.364 nan 8.290 nan 0.000 0.601 235 G N 0.441 109.243 108.800 0.004 0.000 2.574 235 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.220 235 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.220 235 G C 1.539 176.441 174.900 0.004 0.000 1.173 235 G CA 1.765 46.868 45.100 0.006 0.000 0.772 235 G HN 0.910 nan 8.290 nan 0.000 0.585 236 S N 0.678 116.377 115.700 -0.001 0.000 2.383 236 S HA -0.143 4.326 4.470 -0.000 0.000 0.229 236 S C 2.081 176.680 174.600 -0.002 0.000 1.030 236 S CA 1.932 60.130 58.200 -0.002 0.000 1.002 236 S CB -0.242 62.954 63.200 -0.006 0.000 0.829 236 S HN 0.386 nan 8.310 nan 0.000 0.467 237 K N 1.590 121.988 120.400 -0.003 0.000 2.148 237 K HA 0.152 4.472 4.320 -0.000 0.000 0.204 237 K C 2.293 178.896 176.600 0.006 0.000 1.050 237 K CA 1.254 57.539 56.287 -0.004 0.000 0.942 237 K CB -0.816 31.676 32.500 -0.012 0.000 0.724 237 K HN 0.336 nan 8.250 nan 0.000 0.446 238 S N 0.136 115.843 115.700 0.012 0.000 2.368 238 S HA -0.126 4.344 4.470 -0.000 0.000 0.224 238 S C 1.747 176.355 174.600 0.013 0.000 1.029 238 S CA 1.191 59.402 58.200 0.018 0.000 0.988 238 S CB -0.132 63.081 63.200 0.022 0.000 0.838 238 S HN 0.447 nan 8.310 nan 0.000 0.462 239 Q N 0.561 120.366 119.800 0.009 0.000 2.084 239 Q HA -0.034 4.306 4.340 -0.000 0.000 0.202 239 Q C 2.505 178.508 176.000 0.006 0.000 0.978 239 Q CA 1.463 57.270 55.803 0.006 0.000 0.844 239 Q CB -0.394 28.347 28.738 0.004 0.000 0.898 239 Q HN 0.625 nan 8.270 nan 0.000 0.426 240 A N 1.860 124.682 122.820 0.004 0.000 1.908 240 A HA -0.249 4.071 4.320 -0.000 0.000 0.218 240 A C 2.070 179.657 177.584 0.006 0.000 1.181 240 A CA 1.732 53.770 52.037 0.003 0.000 0.627 240 A CB -0.523 18.476 19.000 -0.001 0.000 0.818 240 A HN 0.258 nan 8.150 nan 0.000 0.445 241 K N -0.842 119.563 120.400 0.009 0.000 2.063 241 K HA -0.153 4.167 4.320 -0.000 0.000 0.208 241 K C 1.930 178.538 176.600 0.014 0.000 1.048 241 K CA 1.904 58.199 56.287 0.014 0.000 0.928 241 K CB -0.362 32.151 32.500 0.021 0.000 0.713 241 K HN 0.449 nan 8.250 nan 0.000 0.442 242 T N 0.877 115.438 114.554 0.012 0.000 2.746 242 T HA -0.113 4.237 4.350 -0.000 0.000 0.267 242 T C 1.724 176.428 174.700 0.008 0.000 1.039 242 T CA 1.503 63.609 62.100 0.011 0.000 1.142 242 T CB -0.112 68.762 68.868 0.010 0.000 0.866 242 T HN 0.199 nan 8.240 nan 0.000 0.444 243 K N 1.566 121.970 120.400 0.007 0.000 2.057 243 K HA 0.121 4.441 4.320 -0.000 0.000 0.207 243 K C 2.301 178.904 176.600 0.006 0.000 1.049 243 K CA 1.200 57.491 56.287 0.005 0.000 0.931 243 K CB -0.686 31.817 32.500 0.004 0.000 0.714 243 K HN 0.269 nan 8.250 nan 0.000 0.440 244 A N 1.147 123.971 122.820 0.006 0.000 1.902 244 A HA -0.211 4.109 4.320 -0.000 0.000 0.217 244 A C 2.166 179.755 177.584 0.008 0.000 1.181 244 A CA 1.809 53.850 52.037 0.007 0.000 0.623 244 A CB -0.660 18.345 19.000 0.008 0.000 0.818 244 A HN 0.371 nan 8.150 nan 0.000 0.443 245 R N 0.032 120.538 120.500 0.009 0.000 2.091 245 R HA -0.211 4.129 4.340 -0.000 0.000 0.238 245 R C 2.020 178.325 176.300 0.007 0.000 1.136 245 R CA 2.083 58.189 56.100 0.009 0.000 0.959 245 R CB -0.443 29.864 30.300 0.011 0.000 0.856 245 R HN 0.702 nan 8.270 nan 0.000 0.437 246 E N 0.461 120.665 120.200 0.006 0.000 2.051 246 E HA -0.215 4.134 4.350 -0.000 0.000 0.192 246 E C 2.076 178.679 176.600 0.005 0.000 0.991 246 E CA 1.356 57.759 56.400 0.005 0.000 0.799 246 E CB 0.033 29.736 29.700 0.005 0.000 0.748 246 E HN 0.293 nan 8.360 nan 0.000 0.449 247 K N 0.262 120.665 120.400 0.005 0.000 2.057 247 K HA -0.180 4.140 4.320 -0.000 0.000 0.207 247 K C 2.254 178.857 176.600 0.005 0.000 1.049 247 K CA 0.954 57.244 56.287 0.004 0.000 0.931 247 K CB -0.115 32.387 32.500 0.004 0.000 0.714 247 K HN 0.095 nan 8.250 nan 0.000 0.440 248 L N 1.273 122.500 121.223 0.006 0.000 2.046 248 L HA -0.142 4.198 4.340 -0.000 0.000 0.208 248 L C 2.088 178.962 176.870 0.006 0.000 1.077 248 L CA 1.342 56.186 54.840 0.006 0.000 0.747 248 L CB -0.615 41.449 42.059 0.007 0.000 0.896 248 L HN 0.237 nan 8.230 nan 0.000 0.432 249 L N -0.241 120.985 121.223 0.005 0.000 2.046 249 L HA -0.096 4.243 4.340 -0.000 0.000 0.208 249 L C 2.503 179.376 176.870 0.004 0.000 1.077 249 L CA 2.076 56.919 54.840 0.005 0.000 0.747 249 L CB -1.094 40.968 42.059 0.005 0.000 0.896 249 L HN 0.289 nan 8.230 nan 0.000 0.432 250 A N -0.814 122.008 122.820 0.004 0.000 1.902 250 A HA -0.226 4.094 4.320 -0.000 0.000 0.217 250 A C 2.421 180.007 177.584 0.003 0.000 1.181 250 A CA 1.824 53.863 52.037 0.003 0.000 0.623 250 A CB -0.627 18.375 19.000 0.003 0.000 0.818 250 A HN 0.393 nan 8.150 nan 0.000 0.443 251 K N -0.294 120.108 120.400 0.004 0.000 2.148 251 K HA -0.139 4.181 4.320 -0.000 0.000 0.204 251 K C 1.914 178.516 176.600 0.004 0.000 1.050 251 K CA 1.391 57.680 56.287 0.004 0.000 0.942 251 K CB -0.178 32.324 32.500 0.004 0.000 0.724 251 K HN 0.494 nan 8.250 nan 0.000 0.446 252 E N 0.524 120.726 120.200 0.004 0.000 2.072 252 E HA -0.102 4.248 4.350 -0.000 0.000 0.191 252 E C 1.710 178.312 176.600 0.003 0.000 0.985 252 E CA 1.087 57.490 56.400 0.004 0.000 0.801 252 E CB -0.000 29.702 29.700 0.004 0.000 0.750 252 E HN 0.308 nan 8.360 nan 0.000 0.452 253 A N 1.089 123.911 122.820 0.003 0.000 1.930 253 A HA -0.022 4.298 4.320 -0.000 0.000 0.217 253 A C 2.343 179.928 177.584 0.003 0.000 1.175 253 A CA 1.751 53.789 52.037 0.003 0.000 0.627 253 A CB -0.537 18.464 19.000 0.003 0.000 0.815 253 A HN 0.296 nan 8.150 nan 0.000 0.443 254 A N -0.866 121.955 122.820 0.003 0.000 2.172 254 A HA -0.099 4.221 4.320 -0.000 0.000 0.216 254 A C 1.993 179.579 177.584 0.002 0.000 1.154 254 A CA 1.409 53.448 52.037 0.002 0.000 0.701 254 A CB -0.363 18.639 19.000 0.002 0.000 0.789 254 A HN 0.701 nan 8.150 nan 0.000 0.465 255 Q N -1.155 118.647 119.800 0.003 0.000 2.061 255 Q HA -0.044 4.296 4.340 -0.000 0.000 0.195 255 Q C 2.723 178.725 176.000 0.002 0.000 0.967 255 Q CA 1.427 57.232 55.803 0.003 0.000 0.829 255 Q CB -0.202 28.538 28.738 0.003 0.000 0.900 255 Q HN 0.656 nan 8.270 nan 0.000 0.450 256 R N 0.526 121.027 120.500 0.002 0.000 2.062 256 R HA -0.044 4.296 4.340 -0.000 0.000 0.229 256 R C 2.241 178.543 176.300 0.002 0.000 1.128 256 R CA 2.030 58.132 56.100 0.002 0.000 0.960 256 R CB -1.975 nan 30.300 nan 0.000 0.855 256 R HN 0.404 nan 8.270 nan 0.000 0.432 257 M N 0.430 120.031 119.600 0.002 0.000 2.117 257 M HA 0.281 4.761 4.480 -0.000 0.000 0.262 257 M C 1.959 178.260 176.300 0.002 0.000 1.065 257 M CA 2.434 57.735 55.300 0.002 0.000 1.114 257 M CB -1.535 nan 32.600 nan 0.000 1.361 257 M HN 0.943 nan 8.290 nan 0.000 0.408 258 T N 0.000 114.555 114.554 0.001 0.000 3.816 258 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 258 T CA 0.000 62.101 62.100 0.001 0.000 1.349 258 T CB 0.000 nan 68.868 nan 0.000 0.612 258 T HN 0.000 nan 8.240 nan 0.000 0.658