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 1vec_1_B DATA FIRST_RESID 83 DATA SEQUENCE KGNEFEDYCL KRELLMGIFE MGWEKPSPIQ EESIPIALSG RDILARAKNG DATA SEQUENCE TGKSGAYLIP LLERLDLKKD NIQAMVIVPT RELALQVSQI CIQVSKHMGG DATA SEQUENCE AKVMATTGGT NLRDDIMRLD DTVHVVIATP GRILDLIKKG VAKVDHVQMI DATA SEQUENCE VLDEADKLLS QDFVQIMEDI ILTLPKNRQI LLYSATFPLS VQKFMNSHLE DATA SEQUENCE KPYEIN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 83 K HA 0.000 nan 4.320 nan 0.000 0.191 83 K C 0.000 176.591 176.600 -0.015 0.000 0.988 83 K CA 0.000 56.282 56.287 -0.008 0.000 0.838 83 K CB 0.000 32.496 32.500 -0.006 0.000 1.064 84 G N 0.386 109.173 108.800 -0.023 0.000 2.663 84 G HA2 0.429 4.389 3.960 0.000 0.000 0.299 84 G HA3 0.429 4.389 3.960 0.000 0.000 0.299 84 G C -1.304 173.561 174.900 -0.059 0.000 1.372 84 G CA -0.596 44.481 45.100 -0.038 0.000 0.781 84 G HN 0.016 nan 8.290 nan 0.000 0.491 85 N N 0.276 118.922 118.700 -0.091 0.000 2.469 85 N HA -0.118 4.622 4.740 0.000 0.000 0.283 85 N C -0.702 174.678 175.510 -0.217 0.000 1.326 85 N CA 1.270 54.236 53.050 -0.140 0.000 0.646 85 N CB -0.591 37.848 38.487 -0.080 0.000 0.894 85 N HN 0.732 nan 8.380 nan 0.000 0.533 86 E N 0.326 120.334 120.200 -0.320 0.000 2.343 86 E HA 0.306 4.656 4.350 0.000 0.000 0.270 86 E C 0.351 176.653 176.600 -0.496 0.000 0.895 86 E CA -0.840 55.385 56.400 -0.292 0.000 0.767 86 E CB 0.747 30.395 29.700 -0.088 0.000 1.248 86 E HN 0.185 nan 8.360 nan 0.000 0.440 87 F N 1.097 120.959 119.950 -0.147 0.000 2.202 87 F HA -0.159 4.368 4.527 0.000 0.000 0.301 87 F C 2.002 177.709 175.800 -0.155 0.000 1.082 87 F CA 1.218 59.138 58.000 -0.133 0.000 1.313 87 F CB 0.048 39.006 39.000 -0.071 0.000 1.024 87 F HN 0.532 nan 8.300 nan 0.000 0.495 88 E N -0.076 120.185 120.200 0.102 0.000 2.409 88 E HA -0.175 4.175 4.350 0.000 0.000 0.198 88 E C 1.122 177.695 176.600 -0.046 0.000 1.024 88 E CA 0.763 57.211 56.400 0.079 0.000 0.861 88 E CB -0.170 29.605 29.700 0.125 0.000 0.788 88 E HN 0.422 nan 8.360 nan 0.000 0.521 89 D N -0.490 119.761 120.400 -0.250 0.000 2.323 89 D HA -0.046 4.594 4.640 0.000 0.000 0.209 89 D C -0.160 176.047 176.300 -0.155 0.000 0.973 89 D CA 0.718 54.560 54.000 -0.263 0.000 0.874 89 D CB 0.129 40.685 40.800 -0.406 0.000 0.930 89 D HN 0.133 nan 8.370 nan 0.000 0.521 90 Y N -0.183 120.150 120.300 0.055 0.000 2.376 90 Y HA 0.268 4.818 4.550 0.000 0.000 0.325 90 Y C 0.731 176.665 175.900 0.058 0.000 1.199 90 Y CA -1.850 56.281 58.100 0.051 0.000 1.206 90 Y CB 0.685 39.186 38.460 0.069 0.000 1.229 90 Y HN -0.257 nan 8.280 nan 0.000 0.480 91 C N 4.913 124.339 119.300 0.210 0.000 2.612 91 C HA 0.342 4.802 4.460 0.000 0.000 0.403 91 C C 0.040 175.104 174.990 0.123 0.000 1.056 91 C CA -0.587 58.508 59.018 0.128 0.000 1.256 91 C CB -2.867 24.925 27.740 0.087 0.000 1.741 91 C HN 0.437 nan 8.230 nan 0.000 0.542 92 L N 3.234 124.535 121.223 0.130 0.000 2.362 92 L HA 0.456 4.796 4.340 0.000 0.000 0.271 92 L C 0.174 177.088 176.870 0.073 0.000 1.002 92 L CA -0.694 54.209 54.840 0.105 0.000 0.818 92 L CB 1.341 43.481 42.059 0.134 0.000 1.298 92 L HN 0.400 nan 8.230 nan 0.000 0.420 93 K N 1.463 121.894 120.400 0.051 0.000 2.380 93 K HA 0.123 4.443 4.320 0.000 0.000 0.267 93 K C 0.836 177.459 176.600 0.038 0.000 0.990 93 K CA -0.218 56.093 56.287 0.039 0.000 0.946 93 K CB 0.845 33.361 32.500 0.026 0.000 0.937 93 K HN 0.506 nan 8.250 nan 0.000 0.491 94 R N 1.916 122.438 120.500 0.037 0.000 2.091 94 R HA -0.206 4.134 4.340 0.000 0.000 0.238 94 R C 1.694 178.007 176.300 0.021 0.000 1.136 94 R CA 1.758 57.881 56.100 0.038 0.000 0.959 94 R CB -0.152 30.166 30.300 0.030 0.000 0.856 94 R HN 0.599 nan 8.270 nan 0.000 0.437 95 E N 0.596 120.809 120.200 0.022 0.000 2.160 95 E HA -0.203 4.147 4.350 0.000 0.000 0.195 95 E C 1.688 178.307 176.600 0.031 0.000 0.991 95 E CA 0.879 57.298 56.400 0.033 0.000 0.810 95 E CB -0.119 29.608 29.700 0.046 0.000 0.742 95 E HN 0.117 nan 8.360 nan 0.000 0.466 96 L N -0.166 121.063 121.223 0.011 0.000 2.131 96 L HA -0.011 4.329 4.340 0.000 0.000 0.206 96 L C 1.707 178.527 176.870 -0.082 0.000 1.087 96 L CA 1.221 56.051 54.840 -0.016 0.000 0.767 96 L CB -0.346 41.712 42.059 -0.001 0.000 0.917 96 L HN 0.122 nan 8.230 nan 0.000 0.441 97 L N -0.828 120.354 121.223 -0.067 0.000 2.046 97 L HA -0.169 4.171 4.340 0.000 0.000 0.208 97 L C 2.480 179.269 176.870 -0.134 0.000 1.077 97 L CA 1.854 56.598 54.840 -0.159 0.000 0.747 97 L CB -0.783 41.307 42.059 0.052 0.000 0.896 97 L HN 0.289 nan 8.230 nan 0.000 0.432 98 M N -1.480 118.099 119.600 -0.035 0.000 2.149 98 M HA -0.165 4.315 4.480 0.000 0.000 0.261 98 M C 2.115 178.346 176.300 -0.115 0.000 1.064 98 M CA 1.878 57.107 55.300 -0.118 0.000 1.102 98 M CB -0.869 31.513 32.600 -0.364 0.000 1.369 98 M HN 0.365 nan 8.290 nan 0.000 0.408 99 G N 0.004 108.804 108.800 0.001 0.000 2.403 99 G HA2 -0.091 3.869 3.960 0.000 0.000 0.216 99 G HA3 -0.091 3.869 3.960 0.000 0.000 0.216 99 G C 1.471 176.213 174.900 -0.264 0.000 1.154 99 G CA 0.371 45.481 45.100 0.017 0.000 0.784 99 G HN 0.370 nan 8.290 nan 0.000 0.538 100 I N -0.127 120.213 120.570 -0.383 0.000 2.142 100 I HA -0.144 4.026 4.170 0.000 0.000 0.240 100 I C 2.496 178.294 176.117 -0.532 0.000 1.078 100 I CA 1.160 62.099 61.300 -0.601 0.000 1.343 100 I CB -0.310 37.182 38.000 -0.846 0.000 1.046 100 I HN 0.131 nan 8.210 nan 0.000 0.405 101 F N 0.645 120.468 119.950 -0.211 0.000 2.134 101 F HA -0.221 4.306 4.527 0.000 0.000 0.299 101 F C 2.640 178.350 175.800 -0.149 0.000 1.097 101 F CA 1.333 59.256 58.000 -0.129 0.000 1.264 101 F CB -0.354 38.597 39.000 -0.081 0.000 1.001 101 F HN 0.102 nan 8.300 nan 0.000 0.479 102 E N 0.198 120.403 120.200 0.008 0.000 2.153 102 E HA -0.215 4.135 4.350 0.000 0.000 0.194 102 E C 2.180 178.688 176.600 -0.153 0.000 0.988 102 E CA 0.901 57.284 56.400 -0.029 0.000 0.811 102 E CB 0.023 29.752 29.700 0.049 0.000 0.746 102 E HN 0.235 nan 8.360 nan 0.000 0.466 103 M N -0.789 118.590 119.600 -0.369 0.000 2.446 103 M HA -0.035 4.445 4.480 0.000 0.000 0.263 103 M C 1.606 177.653 176.300 -0.422 0.000 1.066 103 M CA 1.509 56.433 55.300 -0.627 0.000 1.087 103 M CB -0.364 31.322 32.600 -1.524 0.000 1.406 103 M HN 0.397 nan 8.290 nan 0.000 0.459 104 G N -1.238 107.447 108.800 -0.191 0.000 2.141 104 G HA2 -0.174 3.786 3.960 0.000 0.000 0.231 104 G HA3 -0.174 3.786 3.960 0.000 0.000 0.231 104 G C -0.567 174.478 174.900 0.242 0.000 0.984 104 G CA -0.366 44.758 45.100 0.041 0.000 0.660 104 G HN 0.415 nan 8.290 nan 0.000 0.525 105 W N 1.917 123.238 121.300 0.035 0.000 2.247 105 W HA 0.594 5.254 4.660 0.000 0.000 0.394 105 W C 0.934 177.580 176.519 0.212 0.000 0.939 105 W CA -1.017 56.371 57.345 0.072 0.000 1.548 105 W CB -0.048 29.349 29.460 -0.104 0.000 1.610 105 W HN 0.459 nan 8.180 nan 0.000 0.336 106 E N 1.945 122.437 120.200 0.487 0.000 2.046 106 E HA -0.078 4.272 4.350 0.000 0.000 0.190 106 E C 0.053 176.984 176.600 0.552 0.000 0.982 106 E CA 1.198 57.899 56.400 0.501 0.000 0.800 106 E CB 0.411 30.294 29.700 0.305 0.000 0.756 106 E HN 0.152 nan 8.360 nan 0.000 0.449 107 K N 1.373 122.013 120.400 0.400 0.000 2.378 107 K HA 0.329 4.649 4.320 0.000 0.000 0.252 107 K C -2.622 173.994 176.600 0.027 0.000 0.931 107 K CA -2.227 54.153 56.287 0.156 0.000 0.794 107 K CB 2.009 34.551 32.500 0.069 0.000 1.181 107 K HN 0.009 nan 8.250 nan 0.000 0.425 108 P HA -0.091 nan 4.420 nan 0.000 0.264 108 P C -0.081 177.134 177.300 -0.141 0.000 1.193 108 P CA 0.124 62.955 63.100 -0.449 0.000 0.763 108 P CB 0.760 32.052 31.700 -0.680 0.000 0.810 109 S N 4.704 120.355 115.700 -0.083 0.000 2.626 109 S HA 0.193 4.663 4.470 0.000 0.000 0.257 109 S C -1.165 173.406 174.600 -0.050 0.000 1.288 109 S CA -0.889 57.272 58.200 -0.065 0.000 0.980 109 S CB -0.342 62.802 63.200 -0.094 0.000 0.975 109 S HN 0.362 nan 8.310 nan 0.000 0.577 110 P HA -0.111 nan 4.420 nan 0.000 0.216 110 P C 1.735 179.040 177.300 0.008 0.000 1.153 110 P CA 1.024 64.121 63.100 -0.006 0.000 0.848 110 P CB -0.082 31.619 31.700 0.002 0.000 0.787 111 I N -0.556 120.018 120.570 0.007 0.000 2.394 111 I HA -0.239 3.931 4.170 0.000 0.000 0.251 111 I C 2.580 178.717 176.117 0.034 0.000 1.136 111 I CA 1.342 62.668 61.300 0.043 0.000 1.425 111 I CB -0.237 37.798 38.000 0.058 0.000 1.079 111 I HN -0.107 nan 8.210 nan 0.000 0.425 112 Q N 0.545 120.332 119.800 -0.022 0.000 2.016 112 Q HA -0.257 4.083 4.340 0.000 0.000 0.200 112 Q C 2.009 177.982 176.000 -0.044 0.000 0.978 112 Q CA 1.999 57.782 55.803 -0.034 0.000 0.833 112 Q CB -0.324 28.387 28.738 -0.045 0.000 0.895 112 Q HN 0.686 nan 8.270 nan 0.000 0.427 113 E N 1.444 121.627 120.200 -0.028 0.000 2.153 113 E HA -0.211 4.139 4.350 0.000 0.000 0.194 113 E C 0.909 177.517 176.600 0.013 0.000 0.988 113 E CA 1.368 57.783 56.400 0.024 0.000 0.811 113 E CB -0.180 29.538 29.700 0.029 0.000 0.746 113 E HN 0.535 nan 8.360 nan 0.000 0.466 114 E N 1.134 121.353 120.200 0.032 0.000 2.411 114 E HA 0.128 4.478 4.350 0.000 0.000 0.204 114 E C 0.742 177.415 176.600 0.122 0.000 1.059 114 E CA 0.312 56.761 56.400 0.082 0.000 1.112 114 E CB 0.687 30.455 29.700 0.114 0.000 1.168 114 E HN 0.248 nan 8.360 nan 0.000 0.445 115 S N -0.806 114.914 115.700 0.034 0.000 2.597 115 S HA 0.117 4.587 4.470 0.000 0.000 0.275 115 S C 1.473 176.050 174.600 -0.039 0.000 1.040 115 S CA -0.253 57.986 58.200 0.065 0.000 1.187 115 S CB -0.611 62.691 63.200 0.170 0.000 0.988 115 S HN 0.224 nan 8.310 nan 0.000 0.490 116 I N 3.284 123.762 120.570 -0.153 0.000 2.163 116 I HA 0.006 4.177 4.170 0.000 0.000 0.240 116 I C -0.585 175.314 176.117 -0.363 0.000 1.081 116 I CA 1.282 62.421 61.300 -0.269 0.000 1.353 116 I CB -0.888 36.851 38.000 -0.435 0.000 1.054 116 I HN 0.325 nan 8.210 nan 0.000 0.407 117 P HA -0.159 nan 4.420 nan 0.000 0.217 117 P C 1.786 178.965 177.300 -0.203 0.000 1.150 117 P CA 1.595 64.499 63.100 -0.326 0.000 0.832 117 P CB -0.107 31.463 31.700 -0.216 0.000 0.787 118 I N 0.335 120.759 120.570 -0.243 0.000 2.286 118 I HA -0.116 4.055 4.170 0.000 0.000 0.245 118 I C 2.620 178.654 176.117 -0.139 0.000 1.104 118 I CA 1.262 62.403 61.300 -0.265 0.000 1.397 118 I CB -2.032 35.658 38.000 -0.516 0.000 1.072 118 I HN -0.079 nan 8.210 nan 0.000 0.417 119 A N 1.249 124.019 122.820 -0.083 0.000 1.933 119 A HA -0.151 4.169 4.320 0.000 0.000 0.218 119 A C 2.406 179.982 177.584 -0.013 0.000 1.175 119 A CA 1.257 53.288 52.037 -0.010 0.000 0.628 119 A CB -0.874 18.157 19.000 0.051 0.000 0.814 119 A HN 0.401 nan 8.150 nan 0.000 0.444 120 L N 0.528 121.727 121.223 -0.040 0.000 2.131 120 L HA -0.194 4.146 4.340 0.000 0.000 0.210 120 L C 2.918 179.778 176.870 -0.016 0.000 1.092 120 L CA 1.571 56.398 54.840 -0.021 0.000 0.759 120 L CB -0.483 41.557 42.059 -0.032 0.000 0.903 120 L HN 0.630 nan 8.230 nan 0.000 0.435 121 S N -0.973 114.706 115.700 -0.036 0.000 2.453 121 S HA 0.020 4.490 4.470 0.000 0.000 0.231 121 S C 1.602 176.193 174.600 -0.014 0.000 1.005 121 S CA 0.787 58.970 58.200 -0.028 0.000 0.949 121 S CB 0.288 63.459 63.200 -0.049 0.000 0.774 121 S HN 0.573 nan 8.310 nan 0.000 0.510 122 G N 0.953 109.747 108.800 -0.009 0.000 2.255 122 G HA2 -0.218 3.743 3.960 0.000 0.000 0.196 122 G HA3 -0.218 3.743 3.960 0.000 0.000 0.196 122 G C 0.121 175.027 174.900 0.010 0.000 0.998 122 G CA -0.138 44.965 45.100 0.005 0.000 0.656 122 G HN 0.719 nan 8.290 nan 0.000 0.490 123 R N 1.341 121.841 120.500 0.001 0.000 2.543 123 R HA 0.414 4.754 4.340 0.000 0.000 0.277 123 R C -0.533 175.789 176.300 0.036 0.000 1.074 123 R CA -0.339 55.770 56.100 0.015 0.000 1.076 123 R CB 0.236 30.537 30.300 0.001 0.000 0.993 123 R HN 0.113 nan 8.270 nan 0.000 0.459 124 D N 3.411 123.840 120.400 0.048 0.000 2.423 124 D HA 0.085 4.725 4.640 0.000 0.000 0.238 124 D C 0.095 176.435 176.300 0.066 0.000 1.142 124 D CA 0.460 54.494 54.000 0.057 0.000 0.884 124 D CB 0.603 41.438 40.800 0.059 0.000 1.199 124 D HN 0.310 nan 8.370 nan 0.000 0.438 125 I N 1.940 122.534 120.570 0.040 0.000 2.530 125 I HA 0.266 4.436 4.170 0.000 0.000 0.297 125 I C -0.360 175.709 176.117 -0.080 0.000 1.011 125 I CA -0.750 60.552 61.300 0.004 0.000 1.107 125 I CB 1.842 39.818 38.000 -0.041 0.000 1.285 125 I HN 0.130 nan 8.210 nan 0.000 0.436 126 L N 5.775 126.943 121.223 -0.093 0.000 2.388 126 L HA 0.679 5.020 4.340 0.000 0.000 0.267 126 L C -0.700 176.086 176.870 -0.139 0.000 0.995 126 L CA -0.262 54.525 54.840 -0.089 0.000 0.864 126 L CB 1.100 43.116 42.059 -0.071 0.000 1.216 126 L HN 0.761 nan 8.230 nan 0.000 0.430 127 A N 5.978 128.693 122.820 -0.176 0.000 2.343 127 A HA 0.651 4.971 4.320 0.000 0.000 0.316 127 A C -0.478 177.224 177.584 0.197 0.000 1.104 127 A CA -0.751 51.223 52.037 -0.106 0.000 0.768 127 A CB 1.381 20.158 19.000 -0.372 0.000 1.213 127 A HN 0.757 nan 8.150 nan 0.000 0.456 128 R N 1.718 122.367 120.500 0.248 0.000 2.265 128 R HA 0.630 4.970 4.340 0.000 0.000 0.314 128 R C -0.568 175.860 176.300 0.214 0.000 1.053 128 R CA 0.261 56.581 56.100 0.367 0.000 0.931 128 R CB 0.816 31.299 30.300 0.306 0.000 1.024 128 R HN 1.018 nan 8.270 nan 0.000 0.457 129 A N 3.978 126.906 122.820 0.179 0.000 2.589 129 A HA 0.325 4.645 4.320 0.000 0.000 0.296 129 A C -1.454 176.179 177.584 0.082 0.000 1.062 129 A CA -0.907 51.215 52.037 0.142 0.000 0.686 129 A CB 1.384 20.513 19.000 0.215 0.000 1.282 129 A HN 0.622 nan 8.150 nan 0.000 0.404 130 K N 0.982 121.415 120.400 0.055 0.000 2.355 130 K HA 0.193 4.513 4.320 0.000 0.000 0.270 130 K C 0.251 176.864 176.600 0.021 0.000 1.003 130 K CA 0.367 56.672 56.287 0.029 0.000 0.957 130 K CB 0.092 32.605 32.500 0.022 0.000 0.939 130 K HN 0.755 nan 8.250 nan 0.000 0.482 131 N N 0.815 119.519 118.700 0.007 0.000 2.458 131 N HA 0.303 5.043 4.740 0.000 0.000 0.258 131 N C 0.113 175.624 175.510 0.002 0.000 1.219 131 N CA 0.687 53.739 53.050 0.002 0.000 0.902 131 N CB 0.613 39.097 38.487 -0.006 0.000 1.076 131 N HN 0.688 nan 8.380 nan 0.000 0.455 132 G N -0.209 108.592 108.800 0.001 0.000 2.334 132 G HA2 -0.060 3.900 3.960 0.000 0.000 0.249 132 G HA3 -0.060 3.900 3.960 0.000 0.000 0.249 132 G C -0.102 174.793 174.900 -0.008 0.000 1.327 132 G CA -0.014 45.084 45.100 -0.003 0.000 0.979 132 G HN 0.511 nan 8.290 nan 0.000 0.471 133 T N -2.454 112.089 114.554 -0.018 0.000 3.111 133 T HA 0.438 4.788 4.350 0.000 0.000 0.284 133 T C 1.916 176.572 174.700 -0.073 0.000 0.983 133 T CA 1.379 63.457 62.100 -0.038 0.000 0.900 133 T CB 0.881 69.742 68.868 -0.012 0.000 1.132 133 T HN 1.634 nan 8.240 nan 0.000 0.531 134 G N 2.730 111.490 108.800 -0.067 0.000 2.598 134 G HA2 -0.058 3.903 3.960 0.000 0.000 0.215 134 G HA3 -0.058 3.903 3.960 0.000 0.000 0.215 134 G C 1.390 176.188 174.900 -0.170 0.000 1.131 134 G CA 0.676 45.719 45.100 -0.095 0.000 0.785 134 G HN 0.714 nan 8.290 nan 0.000 0.539 135 K N 0.309 120.599 120.400 -0.185 0.000 2.354 135 K HA 0.128 4.448 4.320 0.000 0.000 0.194 135 K C 2.295 178.572 176.600 -0.537 0.000 1.045 135 K CA 0.993 57.120 56.287 -0.268 0.000 1.026 135 K CB -0.076 32.324 32.500 -0.167 0.000 0.866 135 K HN 0.191 nan 8.250 nan 0.000 0.530 136 S N 1.324 116.682 115.700 -0.569 0.000 2.402 136 S HA -0.143 4.327 4.470 0.000 0.000 0.233 136 S C 2.215 176.324 174.600 -0.819 0.000 1.030 136 S CA 1.159 58.754 58.200 -1.008 0.000 1.003 136 S CB -1.119 61.802 63.200 -0.466 0.000 0.813 136 S HN 0.503 nan 8.310 nan 0.000 0.477 137 G N 1.604 110.092 108.800 -0.521 0.000 2.442 137 G HA2 0.010 3.970 3.960 0.000 0.000 0.219 137 G HA3 0.010 3.970 3.960 0.000 0.000 0.219 137 G C 1.669 176.333 174.900 -0.395 0.000 1.141 137 G CA 0.925 45.700 45.100 -0.540 0.000 0.763 137 G HN 0.835 nan 8.290 nan 0.000 0.554 138 A N 0.361 122.947 122.820 -0.390 0.000 1.969 138 A HA 0.055 4.375 4.320 0.000 0.000 0.218 138 A C 2.197 179.744 177.584 -0.062 0.000 1.169 138 A CA 1.822 53.754 52.037 -0.176 0.000 0.635 138 A CB -0.505 18.449 19.000 -0.077 0.000 0.810 138 A HN 0.760 nan 8.150 nan 0.000 0.445 139 Y N -2.381 117.831 120.300 -0.146 0.000 2.509 139 Y HA 0.408 4.958 4.550 0.000 0.000 0.270 139 Y C 1.554 177.449 175.900 -0.009 0.000 1.103 139 Y CA -0.084 57.986 58.100 -0.051 0.000 1.278 139 Y CB -0.600 37.785 38.460 -0.125 0.000 1.087 139 Y HN 0.068 nan 8.280 nan 0.000 0.542 140 L N 0.243 121.438 121.223 -0.047 0.000 2.141 140 L HA -0.106 4.234 4.340 0.000 0.000 0.209 140 L C 2.281 179.202 176.870 0.086 0.000 1.094 140 L CA 1.172 56.058 54.840 0.077 0.000 0.763 140 L CB -0.394 41.658 42.059 -0.012 0.000 0.908 140 L HN 0.259 nan 8.230 nan 0.000 0.437 141 I N 0.369 120.981 120.570 0.069 0.000 2.142 141 I HA -0.199 3.971 4.170 0.000 0.000 0.240 141 I C -0.240 175.921 176.117 0.074 0.000 1.078 141 I CA 1.475 62.824 61.300 0.081 0.000 1.343 141 I CB -1.479 36.584 38.000 0.106 0.000 1.046 141 I HN 0.220 nan 8.210 nan 0.000 0.405 142 P HA -0.167 nan 4.420 nan 0.000 0.219 142 P C 2.021 179.364 177.300 0.072 0.000 1.150 142 P CA 1.396 64.534 63.100 0.063 0.000 0.814 142 P CB -0.010 31.724 31.700 0.057 0.000 0.787 143 L N -0.585 120.698 121.223 0.100 0.000 2.017 143 L HA -0.122 4.218 4.340 0.000 0.000 0.208 143 L C 2.573 179.483 176.870 0.067 0.000 1.073 143 L CA 1.479 56.376 54.840 0.095 0.000 0.745 143 L CB -0.713 41.428 42.059 0.137 0.000 0.894 143 L HN -0.167 nan 8.230 nan 0.000 0.432 144 L N -0.307 120.953 121.223 0.062 0.000 2.141 144 L HA -0.182 4.158 4.340 0.000 0.000 0.209 144 L C 2.538 179.421 176.870 0.022 0.000 1.094 144 L CA 0.955 55.816 54.840 0.036 0.000 0.763 144 L CB -0.486 41.592 42.059 0.031 0.000 0.908 144 L HN 0.320 nan 8.230 nan 0.000 0.437 145 E N 0.696 120.916 120.200 0.033 0.000 2.153 145 E HA -0.250 4.101 4.350 0.000 0.000 0.194 145 E C 2.161 178.773 176.600 0.020 0.000 0.988 145 E CA 1.120 57.537 56.400 0.029 0.000 0.811 145 E CB -0.008 29.717 29.700 0.042 0.000 0.746 145 E HN 0.099 nan 8.360 nan 0.000 0.466 146 R N -0.074 120.441 120.500 0.025 0.000 2.148 146 R HA 0.108 4.448 4.340 0.000 0.000 0.223 146 R C 0.243 176.547 176.300 0.008 0.000 1.088 146 R CA 0.337 56.450 56.100 0.021 0.000 0.985 146 R CB -0.432 29.888 30.300 0.032 0.000 0.880 146 R HN 0.167 nan 8.270 nan 0.000 0.451 147 L N 1.264 122.482 121.223 -0.008 0.000 2.485 147 L HA 0.050 4.390 4.340 0.000 0.000 0.275 147 L C -0.048 176.776 176.870 -0.078 0.000 1.207 147 L CA 0.133 54.942 54.840 -0.051 0.000 0.855 147 L CB 0.266 42.268 42.059 -0.096 0.000 1.114 147 L HN 0.154 nan 8.230 nan 0.000 0.485 148 D N 3.171 123.515 120.400 -0.094 0.000 2.461 148 D HA 0.208 4.849 4.640 0.000 0.000 0.240 148 D C 0.633 176.830 176.300 -0.172 0.000 1.094 148 D CA -0.384 53.567 54.000 -0.082 0.000 0.868 148 D CB 1.202 41.990 40.800 -0.020 0.000 1.062 148 D HN 0.388 nan 8.370 nan 0.000 0.530 149 L N 2.671 123.760 121.223 -0.224 0.000 2.633 149 L HA -0.030 4.310 4.340 0.000 0.000 0.235 149 L C 1.892 178.732 176.870 -0.049 0.000 1.163 149 L CA 0.512 55.163 54.840 -0.316 0.000 0.859 149 L CB -0.085 41.854 42.059 -0.201 0.000 0.973 149 L HN 0.167 nan 8.230 nan 0.000 0.451 150 K N 0.507 120.897 120.400 -0.016 0.000 2.400 150 K HA 0.109 4.429 4.320 0.000 0.000 0.194 150 K C 0.358 176.990 176.600 0.054 0.000 1.033 150 K CA 0.427 56.732 56.287 0.030 0.000 1.021 150 K CB 0.199 32.708 32.500 0.016 0.000 0.808 150 K HN 0.303 nan 8.250 nan 0.000 0.505 151 K N 1.919 122.358 120.400 0.064 0.000 2.211 151 K HA 0.137 4.458 4.320 0.000 0.000 0.275 151 K C -0.612 176.058 176.600 0.117 0.000 1.024 151 K CA -0.291 56.037 56.287 0.067 0.000 0.887 151 K CB 1.097 33.634 32.500 0.061 0.000 1.084 151 K HN -0.117 nan 8.250 nan 0.000 0.463 152 D N 4.021 124.439 120.400 0.029 0.000 2.741 152 D HA 0.076 4.716 4.640 0.000 0.000 0.233 152 D C -0.775 175.469 176.300 -0.092 0.000 1.160 152 D CA -0.009 53.979 54.000 -0.019 0.000 1.003 152 D CB -0.140 40.635 40.800 -0.041 0.000 1.064 152 D HN 0.534 nan 8.370 nan 0.000 0.503 153 N N -0.953 117.707 118.700 -0.067 0.000 2.745 153 N HA 0.269 5.009 4.740 0.000 0.000 0.256 153 N C -0.781 174.724 175.510 -0.009 0.000 1.268 153 N CA -0.720 52.254 53.050 -0.127 0.000 0.887 153 N CB 0.701 38.952 38.487 -0.394 0.000 1.575 153 N HN -0.093 nan 8.380 nan 0.000 0.496 154 I N 1.006 121.572 120.570 -0.007 0.000 2.662 154 I HA -0.032 4.139 4.170 0.000 0.000 0.285 154 I C 0.841 177.013 176.117 0.091 0.000 1.161 154 I CA 0.452 61.778 61.300 0.044 0.000 1.415 154 I CB 0.348 38.365 38.000 0.028 0.000 1.385 154 I HN 0.569 nan 8.210 nan 0.000 0.552 155 Q N 4.957 124.822 119.800 0.109 0.000 2.280 155 Q HA 0.440 4.781 4.340 0.000 0.000 0.228 155 Q C 0.002 176.050 176.000 0.080 0.000 0.857 155 Q CA -0.108 55.760 55.803 0.107 0.000 0.939 155 Q CB 1.137 29.937 28.738 0.102 0.000 1.114 155 Q HN 0.811 nan 8.270 nan 0.000 0.514 156 A N 0.766 123.629 122.820 0.072 0.000 2.594 156 A HA 0.798 5.119 4.320 0.000 0.000 0.295 156 A C -1.437 176.172 177.584 0.042 0.000 1.071 156 A CA -0.632 51.438 52.037 0.055 0.000 0.685 156 A CB 1.433 20.469 19.000 0.060 0.000 1.285 156 A HN 0.086 nan 8.150 nan 0.000 0.405 157 M N 1.174 120.787 119.600 0.022 0.000 2.484 157 M HA 0.537 5.017 4.480 0.000 0.000 0.289 157 M C -1.474 174.808 176.300 -0.030 0.000 1.206 157 M CA -0.796 54.505 55.300 0.002 0.000 0.892 157 M CB 2.439 35.037 32.600 -0.003 0.000 1.712 157 M HN 0.376 nan 8.290 nan 0.000 0.462 158 V N 3.887 123.775 119.914 -0.043 0.000 2.531 158 V HA 0.519 4.639 4.120 0.000 0.000 0.301 158 V C -0.655 175.383 176.094 -0.094 0.000 1.034 158 V CA -0.741 61.496 62.300 -0.104 0.000 0.865 158 V CB 2.126 33.910 31.823 -0.065 0.000 0.995 158 V HN 0.600 nan 8.190 nan 0.000 0.424 159 I N 6.077 126.571 120.570 -0.128 0.000 2.354 159 I HA 0.609 4.779 4.170 0.000 0.000 0.292 159 I C 0.027 176.060 176.117 -0.140 0.000 0.989 159 I CA -0.543 60.683 61.300 -0.124 0.000 1.188 159 I CB 1.588 39.509 38.000 -0.131 0.000 1.342 159 I HN 0.490 nan 8.210 nan 0.000 0.457 160 V N 5.019 124.853 119.914 -0.133 0.000 2.914 160 V HA 0.616 4.736 4.120 0.000 0.000 0.314 160 V C -2.206 173.770 176.094 -0.195 0.000 1.084 160 V CA -1.584 60.638 62.300 -0.130 0.000 0.963 160 V CB 2.070 33.848 31.823 -0.075 0.000 1.025 160 V HN 0.504 nan 8.190 nan 0.000 0.432 161 P HA 0.081 nan 4.420 nan 0.000 0.231 161 P C 0.494 177.652 177.300 -0.236 0.000 1.168 161 P CA 1.087 63.996 63.100 -0.318 0.000 0.779 161 P CB 0.168 31.728 31.700 -0.234 0.000 0.844 162 T N -4.686 109.790 114.554 -0.130 0.000 2.896 162 T HA 0.442 4.792 4.350 0.000 0.000 0.297 162 T C 1.007 175.674 174.700 -0.056 0.000 1.108 162 T CA -0.892 61.163 62.100 -0.075 0.000 1.004 162 T CB 2.205 71.051 68.868 -0.036 0.000 1.159 162 T HN -0.240 nan 8.240 nan 0.000 0.499 163 R N 0.253 120.732 120.500 -0.035 0.000 2.073 163 R HA -0.082 4.258 4.340 0.000 0.000 0.234 163 R C 2.037 178.326 176.300 -0.018 0.000 1.134 163 R CA 1.834 57.919 56.100 -0.025 0.000 0.952 163 R CB -0.368 29.924 30.300 -0.014 0.000 0.850 163 R HN 0.706 nan 8.270 nan 0.000 0.433 164 E N 0.858 121.050 120.200 -0.013 0.000 2.065 164 E HA -0.232 4.118 4.350 0.000 0.000 0.201 164 E C 1.782 178.377 176.600 -0.009 0.000 1.016 164 E CA 1.108 57.503 56.400 -0.008 0.000 0.818 164 E CB -0.377 29.320 29.700 -0.005 0.000 0.749 164 E HN 0.107 nan 8.360 nan 0.000 0.453 165 L N 0.297 121.511 121.223 -0.014 0.000 2.056 165 L HA -0.057 4.283 4.340 0.000 0.000 0.207 165 L C 2.071 178.939 176.870 -0.004 0.000 1.078 165 L CA 1.979 56.814 54.840 -0.008 0.000 0.749 165 L CB -0.970 41.080 42.059 -0.016 0.000 0.901 165 L HN 0.139 nan 8.230 nan 0.000 0.433 166 A N -0.483 122.328 122.820 -0.015 0.000 1.892 166 A HA -0.225 4.095 4.320 0.000 0.000 0.218 166 A C 2.269 179.852 177.584 -0.001 0.000 1.188 166 A CA 2.205 54.236 52.037 -0.011 0.000 0.631 166 A CB -0.961 18.024 19.000 -0.024 0.000 0.822 166 A HN 0.491 nan 8.150 nan 0.000 0.447 167 L N -1.274 119.946 121.223 -0.005 0.000 2.046 167 L HA -0.269 4.071 4.340 0.000 0.000 0.208 167 L C 2.937 179.807 176.870 0.001 0.000 1.077 167 L CA 1.790 56.628 54.840 -0.003 0.000 0.747 167 L CB -0.706 41.350 42.059 -0.005 0.000 0.896 167 L HN 0.488 nan 8.230 nan 0.000 0.432 168 Q N -0.546 119.256 119.800 0.003 0.000 2.020 168 Q HA -0.189 4.151 4.340 0.000 0.000 0.202 168 Q C 2.355 178.362 176.000 0.012 0.000 0.982 168 Q CA 1.707 57.514 55.803 0.006 0.000 0.838 168 Q CB -0.208 28.534 28.738 0.007 0.000 0.899 168 Q HN 0.304 nan 8.270 nan 0.000 0.423 169 V N 0.272 120.199 119.914 0.023 0.000 2.343 169 V HA -0.277 3.843 4.120 0.000 0.000 0.247 169 V C 2.340 178.455 176.094 0.035 0.000 1.051 169 V CA 1.889 64.213 62.300 0.040 0.000 1.036 169 V CB -0.719 31.156 31.823 0.087 0.000 0.654 169 V HN 0.417 nan 8.190 nan 0.000 0.451 170 S N -0.672 115.043 115.700 0.026 0.000 2.370 170 S HA -0.303 4.167 4.470 0.000 0.000 0.226 170 S C 2.023 176.625 174.600 0.003 0.000 1.033 170 S CA 2.122 60.332 58.200 0.016 0.000 1.011 170 S CB -0.234 62.970 63.200 0.007 0.000 0.852 170 S HN 0.716 nan 8.310 nan 0.000 0.457 171 Q N 0.025 119.824 119.800 -0.003 0.000 2.079 171 Q HA 0.040 4.380 4.340 0.000 0.000 0.200 171 Q C 2.269 178.255 176.000 -0.024 0.000 0.974 171 Q CA 1.652 57.446 55.803 -0.015 0.000 0.840 171 Q CB -0.257 28.472 28.738 -0.014 0.000 0.898 171 Q HN 0.606 nan 8.270 nan 0.000 0.430 172 I N 0.003 120.567 120.570 -0.009 0.000 2.226 172 I HA -0.326 3.844 4.170 0.000 0.000 0.245 172 I C 2.625 178.727 176.117 -0.025 0.000 1.100 172 I CA 0.584 61.877 61.300 -0.012 0.000 1.374 172 I CB -0.347 37.676 38.000 0.038 0.000 1.057 172 I HN 0.371 nan 8.210 nan 0.000 0.413 173 C N 1.196 120.495 119.300 -0.002 0.000 2.413 173 C HA -0.164 4.296 4.460 0.000 0.000 0.276 173 C C 2.749 177.725 174.990 -0.024 0.000 1.248 173 C CA 0.905 59.925 59.018 0.004 0.000 1.742 173 C CB -0.873 26.887 27.740 0.033 0.000 2.017 173 C HN 0.400 nan 8.230 nan 0.000 0.481 174 I N 0.278 120.828 120.570 -0.032 0.000 2.226 174 I HA -0.207 3.963 4.170 0.000 0.000 0.245 174 I C 2.726 178.789 176.117 -0.090 0.000 1.100 174 I CA 1.287 62.556 61.300 -0.050 0.000 1.374 174 I CB -0.555 37.419 38.000 -0.044 0.000 1.057 174 I HN 0.377 nan 8.210 nan 0.000 0.413 175 Q N 0.325 120.062 119.800 -0.106 0.000 2.020 175 Q HA -0.141 4.199 4.340 0.000 0.000 0.202 175 Q C 2.499 178.386 176.000 -0.188 0.000 0.982 175 Q CA 1.474 57.184 55.803 -0.155 0.000 0.838 175 Q CB -0.750 27.886 28.738 -0.169 0.000 0.899 175 Q HN 0.376 nan 8.270 nan 0.000 0.423 176 V N 1.398 121.196 119.914 -0.193 0.000 2.490 176 V HA -0.190 3.931 4.120 0.000 0.000 0.250 176 V C 2.082 178.113 176.094 -0.105 0.000 1.061 176 V CA 1.937 64.114 62.300 -0.204 0.000 1.064 176 V CB -0.676 31.054 31.823 -0.154 0.000 0.670 176 V HN 0.421 nan 8.190 nan 0.000 0.461 177 S N 0.189 115.840 115.700 -0.081 0.000 2.557 177 S HA 0.026 4.496 4.470 0.000 0.000 0.223 177 S C 1.677 176.229 174.600 -0.079 0.000 0.969 177 S CA 0.152 58.323 58.200 -0.049 0.000 0.927 177 S CB -0.258 62.929 63.200 -0.022 0.000 0.806 177 S HN 0.781 nan 8.310 nan 0.000 0.489 178 K N 1.375 121.672 120.400 -0.170 0.000 2.113 178 K HA -0.191 4.129 4.320 0.000 0.000 0.208 178 K C 1.059 177.472 176.600 -0.311 0.000 1.047 178 K CA 1.960 58.078 56.287 -0.281 0.000 0.928 178 K CB -0.762 31.478 32.500 -0.432 0.000 0.716 178 K HN 0.567 nan 8.250 nan 0.000 0.446 179 H N -0.173 118.872 119.070 -0.041 0.000 2.539 179 H HA 0.256 4.812 4.556 0.000 0.000 0.269 179 H C 1.321 176.637 175.328 -0.021 0.000 0.980 179 H CA 0.317 56.349 56.048 -0.028 0.000 1.152 179 H CB 0.108 29.854 29.762 -0.027 0.000 1.407 179 H HN 0.117 nan 8.280 nan 0.000 0.564 180 M N -0.124 119.509 119.600 0.056 0.000 2.557 180 M HA 0.054 4.534 4.480 0.000 0.000 0.259 180 M C 1.036 177.348 176.300 0.020 0.000 1.086 180 M CA 0.826 56.145 55.300 0.032 0.000 1.096 180 M CB 0.284 32.889 32.600 0.007 0.000 1.424 180 M HN 0.519 nan 8.290 nan 0.000 0.488 181 G N 0.891 109.702 108.800 0.018 0.000 2.314 181 G HA2 -0.134 3.827 3.960 0.000 0.000 0.292 181 G HA3 -0.134 3.827 3.960 0.000 0.000 0.292 181 G C 0.486 175.399 174.900 0.022 0.000 1.059 181 G CA 0.297 45.407 45.100 0.017 0.000 0.982 181 G HN 0.707 nan 8.290 nan 0.000 0.505 182 G N -2.095 106.723 108.800 0.030 0.000 3.272 182 G HA2 0.433 4.393 3.960 0.000 0.000 0.219 182 G HA3 0.433 4.393 3.960 0.000 0.000 0.219 182 G C 0.635 175.614 174.900 0.133 0.000 0.952 182 G CA 1.055 46.197 45.100 0.070 0.000 0.833 182 G HN 2.103 nan 8.290 nan 0.000 0.608 183 A N 1.519 124.390 122.820 0.085 0.000 2.537 183 A HA 0.496 4.816 4.320 0.000 0.000 0.260 183 A C 0.347 178.043 177.584 0.186 0.000 1.082 183 A CA 0.563 52.686 52.037 0.143 0.000 0.765 183 A CB 0.179 19.208 19.000 0.048 0.000 1.019 183 A HN 0.079 nan 8.150 nan 0.000 0.507 184 K N 2.932 123.534 120.400 0.337 0.000 2.264 184 K HA 0.417 4.738 4.320 0.000 0.000 0.277 184 K C -0.846 175.784 176.600 0.050 0.000 1.067 184 K CA -0.236 56.093 56.287 0.070 0.000 0.900 184 K CB 1.308 33.705 32.500 -0.171 0.000 1.124 184 K HN 0.383 nan 8.250 nan 0.000 0.469 185 V N 4.416 124.346 119.914 0.027 0.000 2.459 185 V HA 0.486 4.606 4.120 0.000 0.000 0.295 185 V C -0.019 176.075 176.094 -0.000 0.000 1.029 185 V CA -0.841 61.473 62.300 0.022 0.000 0.874 185 V CB 1.792 33.628 31.823 0.023 0.000 0.985 185 V HN 0.704 nan 8.190 nan 0.000 0.438 186 M N 4.450 124.049 119.600 -0.001 0.000 2.263 186 M HA 0.799 5.279 4.480 0.000 0.000 0.295 186 M C -0.873 175.424 176.300 -0.005 0.000 1.028 186 M CA -0.560 54.734 55.300 -0.010 0.000 0.921 186 M CB 1.781 34.369 32.600 -0.020 0.000 1.601 186 M HN 0.736 nan 8.290 nan 0.000 0.440 187 A N 3.176 125.991 122.820 -0.007 0.000 2.304 187 A HA 0.770 5.091 4.320 0.000 0.000 0.323 187 A C -0.663 176.914 177.584 -0.012 0.000 1.195 187 A CA -0.499 51.533 52.037 -0.008 0.000 0.826 187 A CB 1.414 20.410 19.000 -0.006 0.000 1.184 187 A HN 0.783 nan 8.150 nan 0.000 0.496 188 T N 1.088 115.633 114.554 -0.015 0.000 2.952 188 T HA 0.744 5.094 4.350 0.000 0.000 0.305 188 T C -0.347 174.341 174.700 -0.019 0.000 1.064 188 T CA 0.325 62.416 62.100 -0.015 0.000 1.008 188 T CB 1.213 70.072 68.868 -0.014 0.000 1.078 188 T HN 1.538 nan 8.240 nan 0.000 0.459 189 T N 0.480 115.024 114.554 -0.016 0.000 2.754 189 T HA 0.587 4.937 4.350 0.000 0.000 0.296 189 T C 1.426 176.121 174.700 -0.009 0.000 1.205 189 T CA -0.049 62.040 62.100 -0.018 0.000 1.009 189 T CB 0.927 69.784 68.868 -0.019 0.000 1.368 189 T HN 0.633 nan 8.240 nan 0.000 0.509 190 G N -0.592 108.206 108.800 -0.004 0.000 2.535 190 G HA2 0.175 4.135 3.960 0.000 0.000 0.218 190 G HA3 0.175 4.135 3.960 0.000 0.000 0.218 190 G C 1.276 176.178 174.900 0.004 0.000 1.122 190 G CA 0.559 45.662 45.100 0.005 0.000 0.769 190 G HN 1.161 nan 8.290 nan 0.000 0.549 191 G N -0.097 108.703 108.800 0.000 0.000 2.712 191 G HA2 0.205 4.165 3.960 0.000 0.000 0.212 191 G HA3 0.205 4.165 3.960 0.000 0.000 0.212 191 G C 0.936 175.835 174.900 -0.002 0.000 1.142 191 G CA 0.932 46.032 45.100 0.000 0.000 0.789 191 G HN 0.596 nan 8.290 nan 0.000 0.535 192 T N -1.146 113.406 114.554 -0.003 0.000 2.867 192 T HA 0.357 4.707 4.350 0.000 0.000 0.282 192 T C 0.071 174.769 174.700 -0.004 0.000 1.000 192 T CA -1.011 61.086 62.100 -0.005 0.000 1.042 192 T CB 1.853 70.716 68.868 -0.007 0.000 0.973 192 T HN 0.131 nan 8.240 nan 0.000 0.465 193 N N 2.914 121.612 118.700 -0.004 0.000 2.454 193 N HA -0.059 4.681 4.740 0.000 0.000 0.260 193 N C 0.997 176.505 175.510 -0.004 0.000 1.218 193 N CA -0.466 52.582 53.050 -0.003 0.000 0.904 193 N CB 0.801 39.286 38.487 -0.004 0.000 1.065 193 N HN 0.630 nan 8.380 nan 0.000 0.462 194 L N 5.067 126.289 121.223 -0.003 0.000 2.013 194 L HA -0.189 4.151 4.340 0.000 0.000 0.212 194 L C 2.777 179.645 176.870 -0.005 0.000 1.073 194 L CA 1.814 56.652 54.840 -0.003 0.000 0.753 194 L CB -0.718 41.341 42.059 -0.001 0.000 0.890 194 L HN 0.753 nan 8.230 nan 0.000 0.432 195 R N -0.662 119.836 120.500 -0.005 0.000 2.083 195 R HA -0.196 4.144 4.340 0.000 0.000 0.237 195 R C 1.939 178.234 176.300 -0.008 0.000 1.137 195 R CA 2.028 58.124 56.100 -0.006 0.000 0.951 195 R CB -0.372 29.925 30.300 -0.005 0.000 0.851 195 R HN 0.452 nan 8.270 nan 0.000 0.434 196 D N 0.401 120.796 120.400 -0.008 0.000 2.117 196 D HA -0.147 4.493 4.640 0.000 0.000 0.197 196 D C 1.421 177.713 176.300 -0.013 0.000 0.987 196 D CA 1.239 55.233 54.000 -0.011 0.000 0.829 196 D CB -0.345 40.449 40.800 -0.010 0.000 0.961 196 D HN 0.297 nan 8.370 nan 0.000 0.460 197 D N 0.432 120.825 120.400 -0.012 0.000 2.117 197 D HA -0.067 4.573 4.640 0.000 0.000 0.197 197 D C 2.291 178.582 176.300 -0.016 0.000 0.987 197 D CA 0.372 54.364 54.000 -0.014 0.000 0.829 197 D CB -0.226 40.567 40.800 -0.012 0.000 0.961 197 D HN 0.285 nan 8.370 nan 0.000 0.460 198 I N 0.086 120.648 120.570 -0.013 0.000 2.252 198 I HA -0.218 3.953 4.170 0.000 0.000 0.245 198 I C 2.346 178.453 176.117 -0.017 0.000 1.102 198 I CA 0.836 62.127 61.300 -0.014 0.000 1.385 198 I CB -0.187 37.807 38.000 -0.010 0.000 1.064 198 I HN -0.043 nan 8.210 nan 0.000 0.414 199 M N -0.208 119.382 119.600 -0.016 0.000 2.319 199 M HA -0.148 4.332 4.480 0.000 0.000 0.265 199 M C 2.363 178.649 176.300 -0.023 0.000 1.068 199 M CA 1.237 56.526 55.300 -0.018 0.000 1.118 199 M CB -0.234 32.357 32.600 -0.015 0.000 1.395 199 M HN 0.069 nan 8.290 nan 0.000 0.435 200 R N 1.220 121.706 120.500 -0.024 0.000 2.075 200 R HA -0.020 4.320 4.340 0.000 0.000 0.232 200 R C 1.650 177.927 176.300 -0.039 0.000 1.126 200 R CA 1.557 57.639 56.100 -0.030 0.000 0.963 200 R CB -0.755 29.528 30.300 -0.028 0.000 0.858 200 R HN 0.341 nan 8.270 nan 0.000 0.435 201 L N 0.588 121.790 121.223 -0.035 0.000 2.362 201 L HA -0.113 4.227 4.340 0.000 0.000 0.219 201 L C 1.358 178.203 176.870 -0.043 0.000 1.134 201 L CA 0.903 55.719 54.840 -0.041 0.000 0.807 201 L CB -0.407 41.633 42.059 -0.031 0.000 0.927 201 L HN 0.213 nan 8.230 nan 0.000 0.447 202 D N -0.004 120.375 120.400 -0.035 0.000 2.221 202 D HA -0.098 4.542 4.640 0.000 0.000 0.204 202 D C 0.640 176.915 176.300 -0.042 0.000 0.982 202 D CA 0.976 54.956 54.000 -0.033 0.000 0.857 202 D CB 0.002 40.786 40.800 -0.025 0.000 0.934 202 D HN 0.358 nan 8.370 nan 0.000 0.475 203 D N -0.382 119.988 120.400 -0.050 0.000 2.478 203 D HA 0.151 4.791 4.640 0.000 0.000 0.263 203 D C 0.118 176.362 176.300 -0.092 0.000 1.153 203 D CA -0.173 53.791 54.000 -0.061 0.000 1.038 203 D CB 0.552 41.319 40.800 -0.056 0.000 1.120 203 D HN -0.216 nan 8.370 nan 0.000 0.564 204 T N 0.340 114.821 114.554 -0.122 0.000 2.870 204 T HA 0.336 4.686 4.350 0.000 0.000 0.300 204 T C -0.066 174.467 174.700 -0.279 0.000 0.989 204 T CA -0.219 61.755 62.100 -0.211 0.000 1.139 204 T CB 0.456 69.174 68.868 -0.251 0.000 0.920 204 T HN 0.013 nan 8.240 nan 0.000 0.537 205 V N 4.759 124.495 119.914 -0.296 0.000 2.524 205 V HA 0.244 4.364 4.120 0.000 0.000 0.297 205 V C 0.277 176.237 176.094 -0.223 0.000 1.035 205 V CA -0.760 61.399 62.300 -0.235 0.000 0.867 205 V CB 1.488 33.247 31.823 -0.107 0.000 1.004 205 V HN 0.944 nan 8.190 nan 0.000 0.426 206 H N 2.734 121.799 119.070 -0.008 0.000 2.486 206 H HA 0.307 4.863 4.556 0.000 0.000 0.287 206 H C 0.174 175.507 175.328 0.008 0.000 1.010 206 H CA 0.746 56.794 56.048 -0.001 0.000 1.324 206 H CB 1.200 30.964 29.762 0.003 0.000 1.446 206 H HN 0.371 nan 8.280 nan 0.000 0.537 207 V N 1.781 121.766 119.914 0.118 0.000 2.638 207 V HA 0.295 4.415 4.120 0.000 0.000 0.306 207 V C -0.289 175.829 176.094 0.039 0.000 1.052 207 V CA -0.820 61.527 62.300 0.078 0.000 0.885 207 V CB 2.922 34.794 31.823 0.083 0.000 0.999 207 V HN -0.158 nan 8.190 nan 0.000 0.424 208 V N 5.506 125.437 119.914 0.029 0.000 2.448 208 V HA 0.534 4.654 4.120 0.000 0.000 0.295 208 V C -0.544 175.554 176.094 0.008 0.000 1.025 208 V CA -0.510 61.797 62.300 0.011 0.000 0.859 208 V CB 1.894 33.718 31.823 0.003 0.000 0.988 208 V HN 0.605 nan 8.190 nan 0.000 0.431 209 I N 4.365 124.937 120.570 0.004 0.000 2.362 209 I HA 0.843 5.013 4.170 0.000 0.000 0.289 209 I C 0.273 176.381 176.117 -0.017 0.000 0.994 209 I CA -0.142 61.158 61.300 0.000 0.000 1.158 209 I CB 1.196 39.205 38.000 0.015 0.000 1.315 209 I HN 0.773 nan 8.210 nan 0.000 0.451 210 A N 4.582 127.381 122.820 -0.034 0.000 2.602 210 A HA 0.825 5.145 4.320 0.000 0.000 0.290 210 A C -0.261 177.278 177.584 -0.076 0.000 1.114 210 A CA -0.547 51.463 52.037 -0.045 0.000 0.683 210 A CB 1.424 20.401 19.000 -0.037 0.000 1.281 210 A HN 0.629 nan 8.150 nan 0.000 0.416 211 T N -0.532 113.972 114.554 -0.083 0.000 2.899 211 T HA 0.533 4.883 4.350 0.000 0.000 0.284 211 T C -2.039 172.581 174.700 -0.133 0.000 1.004 211 T CA -1.373 60.645 62.100 -0.136 0.000 1.043 211 T CB 0.945 69.740 68.868 -0.122 0.000 1.013 211 T HN 0.265 nan 8.240 nan 0.000 0.518 212 P HA -0.088 nan 4.420 nan 0.000 0.212 212 P C 1.931 179.210 177.300 -0.035 0.000 1.178 212 P CA 1.528 64.547 63.100 -0.136 0.000 0.915 212 P CB -0.507 31.056 31.700 -0.229 0.000 0.788 213 G N -0.457 108.346 108.800 0.006 0.000 2.476 213 G HA2 -0.316 3.644 3.960 0.000 0.000 0.218 213 G HA3 -0.316 3.644 3.960 0.000 0.000 0.218 213 G C 1.835 176.748 174.900 0.022 0.000 1.164 213 G CA 1.209 46.341 45.100 0.053 0.000 0.768 213 G HN 0.161 nan 8.290 nan 0.000 0.560 214 R N 0.286 120.787 120.500 0.002 0.000 2.083 214 R HA -0.032 4.309 4.340 0.000 0.000 0.237 214 R C 2.344 178.641 176.300 -0.005 0.000 1.137 214 R CA 1.360 57.458 56.100 -0.002 0.000 0.951 214 R CB -0.955 29.338 30.300 -0.012 0.000 0.851 214 R HN 0.336 nan 8.270 nan 0.000 0.434 215 I N 0.203 120.764 120.570 -0.014 0.000 2.252 215 I HA -0.133 4.037 4.170 0.000 0.000 0.245 215 I C 1.921 178.038 176.117 -0.001 0.000 1.102 215 I CA 1.063 62.357 61.300 -0.011 0.000 1.385 215 I CB -0.537 37.450 38.000 -0.021 0.000 1.064 215 I HN 0.333 nan 8.210 nan 0.000 0.414 216 L N 0.404 121.629 121.223 0.005 0.000 2.083 216 L HA -0.232 4.108 4.340 0.000 0.000 0.209 216 L C 2.095 178.974 176.870 0.015 0.000 1.083 216 L CA 2.290 57.139 54.840 0.014 0.000 0.752 216 L CB -0.921 41.153 42.059 0.025 0.000 0.899 216 L HN 0.342 nan 8.230 nan 0.000 0.433 217 D N -0.739 119.670 120.400 0.014 0.000 2.097 217 D HA -0.216 4.424 4.640 0.000 0.000 0.195 217 D C 2.184 178.489 176.300 0.009 0.000 0.989 217 D CA 1.675 55.683 54.000 0.013 0.000 0.827 217 D CB -0.150 40.658 40.800 0.014 0.000 0.966 217 D HN 0.417 nan 8.370 nan 0.000 0.456 218 L N 0.016 121.242 121.223 0.005 0.000 2.083 218 L HA -0.120 4.220 4.340 0.000 0.000 0.209 218 L C 2.527 179.401 176.870 0.005 0.000 1.083 218 L CA 0.661 55.503 54.840 0.003 0.000 0.752 218 L CB -0.331 41.728 42.059 -0.001 0.000 0.899 218 L HN 0.182 nan 8.230 nan 0.000 0.433 219 I N -0.387 120.188 120.570 0.007 0.000 2.286 219 I HA -0.247 3.923 4.170 0.000 0.000 0.245 219 I C 2.434 178.558 176.117 0.012 0.000 1.104 219 I CA 1.187 62.493 61.300 0.010 0.000 1.397 219 I CB -0.228 37.780 38.000 0.012 0.000 1.072 219 I HN 0.180 nan 8.210 nan 0.000 0.417 220 K N 0.913 121.320 120.400 0.012 0.000 2.283 220 K HA -0.119 4.201 4.320 0.000 0.000 0.202 220 K C 1.748 178.355 176.600 0.011 0.000 1.048 220 K CA 0.894 57.188 56.287 0.013 0.000 0.948 220 K CB -0.104 32.404 32.500 0.015 0.000 0.742 220 K HN 0.315 nan 8.250 nan 0.000 0.458 221 K N -0.297 120.109 120.400 0.009 0.000 2.487 221 K HA 0.001 4.322 4.320 0.000 0.000 0.192 221 K C 0.986 177.590 176.600 0.006 0.000 1.027 221 K CA 0.487 56.778 56.287 0.007 0.000 1.054 221 K CB 0.408 32.911 32.500 0.005 0.000 0.824 221 K HN 0.338 nan 8.250 nan 0.000 0.510 222 G N 0.665 109.470 108.800 0.007 0.000 2.205 222 G HA2 -0.295 3.665 3.960 0.000 0.000 0.261 222 G HA3 -0.295 3.665 3.960 0.000 0.000 0.261 222 G C 0.796 175.698 174.900 0.004 0.000 0.980 222 G CA 0.511 45.615 45.100 0.007 0.000 0.632 222 G HN 0.258 nan 8.290 nan 0.000 0.533 223 V N 0.551 120.466 119.914 0.002 0.000 2.488 223 V HA 0.569 4.690 4.120 0.000 0.000 0.246 223 V C 1.719 177.810 176.094 -0.004 0.000 1.046 223 V CA 2.373 64.672 62.300 -0.003 0.000 1.053 223 V CB -0.092 31.728 31.823 -0.004 0.000 0.679 223 V HN 1.532 nan 8.190 nan 0.000 0.458 224 A N 0.920 123.740 122.820 -0.000 0.000 2.280 224 A HA 0.598 4.918 4.320 0.000 0.000 0.320 224 A C -0.253 177.336 177.584 0.008 0.000 1.366 224 A CA -0.488 51.549 52.037 0.000 0.000 0.938 224 A CB 0.147 19.148 19.000 0.001 0.000 1.157 224 A HN 0.445 nan 8.150 nan 0.000 0.536 225 K N 1.495 121.901 120.400 0.009 0.000 2.285 225 K HA 0.345 4.665 4.320 0.000 0.000 0.286 225 K C 0.695 177.321 176.600 0.042 0.000 1.072 225 K CA -0.114 56.188 56.287 0.025 0.000 0.913 225 K CB 1.271 33.784 32.500 0.022 0.000 1.067 225 K HN 0.564 nan 8.250 nan 0.000 0.479 226 V N -0.684 119.261 119.914 0.052 0.000 3.271 226 V HA 0.053 4.173 4.120 0.000 0.000 0.327 226 V C 0.664 176.808 176.094 0.085 0.000 1.389 226 V CA -0.093 62.244 62.300 0.063 0.000 1.156 226 V CB -0.162 31.684 31.823 0.039 0.000 1.103 226 V HN 0.727 nan 8.190 nan 0.000 0.453 227 D N 0.103 120.573 120.400 0.117 0.000 2.378 227 D HA -0.199 4.441 4.640 0.000 0.000 0.222 227 D C 1.178 177.519 176.300 0.068 0.000 0.980 227 D CA 1.146 55.202 54.000 0.094 0.000 0.907 227 D CB -0.173 40.686 40.800 0.098 0.000 0.899 227 D HN 0.646 nan 8.370 nan 0.000 0.527 228 H N -0.486 118.596 119.070 0.019 0.000 2.652 228 H HA 0.275 4.831 4.556 0.000 0.000 0.274 228 H C -0.012 175.332 175.328 0.026 0.000 1.021 228 H CA -0.337 55.725 56.048 0.024 0.000 1.187 228 H CB 0.676 30.455 29.762 0.030 0.000 1.505 228 H HN -0.102 nan 8.280 nan 0.000 0.530 229 V N 3.297 123.283 119.914 0.118 0.000 2.450 229 V HA -0.048 4.072 4.120 0.000 0.000 0.281 229 V C 1.154 177.280 176.094 0.053 0.000 1.019 229 V CA 0.565 62.912 62.300 0.078 0.000 1.062 229 V CB 0.915 32.771 31.823 0.055 0.000 0.979 229 V HN 0.597 nan 8.190 nan 0.000 0.477 230 Q N 4.525 124.357 119.800 0.053 0.000 2.281 230 Q HA 0.332 4.672 4.340 0.000 0.000 0.215 230 Q C 0.316 176.339 176.000 0.038 0.000 0.867 230 Q CA 0.085 55.911 55.803 0.038 0.000 0.940 230 Q CB 1.126 29.886 28.738 0.037 0.000 1.111 230 Q HN 0.657 nan 8.270 nan 0.000 0.513 231 M N 1.253 120.878 119.600 0.042 0.000 2.322 231 M HA 0.525 5.005 4.480 0.000 0.000 0.286 231 M C -2.307 174.011 176.300 0.030 0.000 1.111 231 M CA -0.790 54.534 55.300 0.040 0.000 0.941 231 M CB 2.795 35.424 32.600 0.048 0.000 1.671 231 M HN 0.220 nan 8.290 nan 0.000 0.470 232 I N 4.773 125.357 120.570 0.023 0.000 2.533 232 I HA 0.640 4.810 4.170 0.000 0.000 0.290 232 I C -1.687 174.416 176.117 -0.024 0.000 1.056 232 I CA -0.767 60.532 61.300 -0.001 0.000 1.057 232 I CB 2.012 40.017 38.000 0.008 0.000 1.240 232 I HN 0.505 nan 8.210 nan 0.000 0.423 233 V N 7.735 127.591 119.914 -0.097 0.000 2.459 233 V HA 0.436 4.557 4.120 0.000 0.000 0.295 233 V C -0.614 175.362 176.094 -0.197 0.000 1.029 233 V CA -0.624 61.562 62.300 -0.190 0.000 0.874 233 V CB 1.654 33.167 31.823 -0.516 0.000 0.985 233 V HN 0.429 nan 8.190 nan 0.000 0.438 234 L N 4.310 125.449 121.223 -0.141 0.000 2.294 234 L HA 0.519 4.860 4.340 0.000 0.000 0.283 234 L C -0.216 176.588 176.870 -0.110 0.000 1.015 234 L CA 0.071 54.820 54.840 -0.153 0.000 0.831 234 L CB 1.230 43.178 42.059 -0.184 0.000 1.217 234 L HN 0.561 nan 8.230 nan 0.000 0.420 235 D N 3.950 124.266 120.400 -0.141 0.000 2.232 235 D HA 0.232 4.872 4.640 0.000 0.000 0.242 235 D C -0.139 176.128 176.300 -0.056 0.000 1.093 235 D CA -0.036 53.926 54.000 -0.063 0.000 0.845 235 D CB 1.007 41.774 40.800 -0.055 0.000 1.124 235 D HN 0.563 nan 8.370 nan 0.000 0.467 236 E N 1.730 121.916 120.200 -0.024 0.000 2.257 236 E HA -0.240 4.110 4.350 0.000 0.000 0.217 236 E C 0.518 177.048 176.600 -0.116 0.000 1.248 236 E CA 0.425 56.784 56.400 -0.068 0.000 0.691 236 E CB -1.265 28.400 29.700 -0.059 0.000 1.185 236 E HN 0.530 nan 8.360 nan 0.000 0.377 237 A N 1.437 124.170 122.820 -0.146 0.000 1.978 237 A HA -0.266 4.054 4.320 0.000 0.000 0.220 237 A C 1.873 179.347 177.584 -0.185 0.000 1.170 237 A CA 2.045 53.964 52.037 -0.198 0.000 0.636 237 A CB -0.249 18.619 19.000 -0.221 0.000 0.810 237 A HN 0.579 nan 8.150 nan 0.000 0.448 238 D N 0.378 120.662 120.400 -0.194 0.000 2.149 238 D HA -0.211 4.429 4.640 0.000 0.000 0.198 238 D C 1.614 177.875 176.300 -0.065 0.000 0.990 238 D CA 1.823 55.736 54.000 -0.144 0.000 0.839 238 D CB -0.518 40.176 40.800 -0.176 0.000 0.948 238 D HN 0.536 nan 8.370 nan 0.000 0.460 239 K N 0.028 120.396 120.400 -0.053 0.000 2.062 239 K HA 0.094 4.414 4.320 0.000 0.000 0.205 239 K C 2.406 179.052 176.600 0.076 0.000 1.051 239 K CA 0.526 56.827 56.287 0.023 0.000 0.941 239 K CB -0.126 32.377 32.500 0.005 0.000 0.719 239 K HN 0.189 nan 8.250 nan 0.000 0.440 240 L N 0.903 122.098 121.223 -0.046 0.000 2.275 240 L HA -0.104 4.236 4.340 0.000 0.000 0.215 240 L C 1.725 178.609 176.870 0.023 0.000 1.119 240 L CA 0.819 55.614 54.840 -0.075 0.000 0.790 240 L CB -0.141 41.804 42.059 -0.191 0.000 0.919 240 L HN 0.159 nan 8.230 nan 0.000 0.443 241 L N -1.053 120.163 121.223 -0.011 0.000 2.769 241 L HA 0.136 4.476 4.340 0.000 0.000 0.240 241 L C 1.342 178.246 176.870 0.056 0.000 1.163 241 L CA -0.403 54.441 54.840 0.007 0.000 0.962 241 L CB 0.044 42.066 42.059 -0.062 0.000 1.258 241 L HN 0.204 nan 8.230 nan 0.000 0.513 242 S N -1.322 114.428 115.700 0.084 0.000 2.633 242 S HA -0.023 4.448 4.470 0.000 0.000 0.257 242 S C 0.988 175.592 174.600 0.007 0.000 1.265 242 S CA -0.353 57.874 58.200 0.044 0.000 0.980 242 S CB 0.713 63.942 63.200 0.048 0.000 1.017 242 S HN 0.109 nan 8.310 nan 0.000 0.577 243 Q N 0.610 120.387 119.800 -0.040 0.000 2.096 243 Q HA -0.133 4.207 4.340 0.000 0.000 0.204 243 Q C 1.270 177.185 176.000 -0.141 0.000 0.982 243 Q CA 2.123 57.886 55.803 -0.066 0.000 0.850 243 Q CB -0.698 28.002 28.738 -0.064 0.000 0.901 243 Q HN 0.754 nan 8.270 nan 0.000 0.422 244 D N -1.451 118.768 120.400 -0.303 0.000 2.317 244 D HA -0.047 4.593 4.640 0.000 0.000 0.211 244 D C 0.638 176.566 176.300 -0.621 0.000 0.966 244 D CA 0.729 54.410 54.000 -0.532 0.000 0.876 244 D CB 0.133 40.436 40.800 -0.829 0.000 0.927 244 D HN 0.363 nan 8.370 nan 0.000 0.519 245 F N -0.993 118.952 119.950 -0.008 0.000 2.789 245 F HA 0.089 4.616 4.527 0.000 0.000 0.320 245 F C 1.998 177.797 175.800 -0.002 0.000 1.079 245 F CA -0.256 57.737 58.000 -0.011 0.000 1.205 245 F CB 0.142 39.125 39.000 -0.029 0.000 1.046 245 F HN -0.253 nan 8.300 nan 0.000 0.586 246 V N 0.767 120.766 119.914 0.141 0.000 2.278 246 V HA -0.329 3.791 4.120 0.000 0.000 0.251 246 V C 2.467 178.639 176.094 0.129 0.000 1.062 246 V CA 2.275 64.649 62.300 0.123 0.000 1.038 246 V CB -0.175 31.705 31.823 0.094 0.000 0.646 246 V HN 0.321 nan 8.190 nan 0.000 0.447 247 Q N -0.526 119.332 119.800 0.096 0.000 2.119 247 Q HA -0.082 4.259 4.340 0.000 0.000 0.201 247 Q C 2.106 178.163 176.000 0.094 0.000 0.972 247 Q CA 2.242 58.098 55.803 0.088 0.000 0.847 247 Q CB -0.358 28.414 28.738 0.057 0.000 0.903 247 Q HN 0.782 nan 8.270 nan 0.000 0.433 248 I N -0.135 120.500 120.570 0.107 0.000 2.315 248 I HA -0.269 3.902 4.170 0.000 0.000 0.248 248 I C 2.136 178.305 176.117 0.086 0.000 1.117 248 I CA 0.677 62.038 61.300 0.101 0.000 1.404 248 I CB -0.226 37.858 38.000 0.140 0.000 1.071 248 I HN 0.172 nan 8.210 nan 0.000 0.419 249 M N 0.076 119.735 119.600 0.100 0.000 2.099 249 M HA -0.187 4.293 4.480 0.000 0.000 0.262 249 M C 2.286 178.667 176.300 0.136 0.000 1.067 249 M CA 1.640 56.990 55.300 0.083 0.000 1.124 249 M CB -1.147 31.478 32.600 0.041 0.000 1.353 249 M HN 0.121 nan 8.290 nan 0.000 0.410 250 E N 0.946 121.250 120.200 0.173 0.000 2.085 250 E HA -0.204 4.146 4.350 0.000 0.000 0.194 250 E C 1.498 178.139 176.600 0.068 0.000 0.994 250 E CA 1.733 58.218 56.400 0.141 0.000 0.801 250 E CB -0.085 29.710 29.700 0.160 0.000 0.743 250 E HN 0.349 nan 8.360 nan 0.000 0.453 251 D N -0.376 120.064 120.400 0.067 0.000 2.144 251 D HA -0.116 4.525 4.640 0.000 0.000 0.200 251 D C 2.044 178.363 176.300 0.031 0.000 0.978 251 D CA 0.938 54.965 54.000 0.046 0.000 0.833 251 D CB -0.176 40.652 40.800 0.046 0.000 0.961 251 D HN 0.298 nan 8.370 nan 0.000 0.470 252 I N 0.873 121.462 120.570 0.031 0.000 2.113 252 I HA -0.243 3.927 4.170 0.000 0.000 0.238 252 I C 2.267 178.386 176.117 0.004 0.000 1.070 252 I CA 0.568 61.878 61.300 0.017 0.000 1.332 252 I CB -0.126 37.882 38.000 0.012 0.000 1.044 252 I HN -0.025 nan 8.210 nan 0.000 0.402 253 I N 0.843 121.405 120.570 -0.013 0.000 2.185 253 I HA -0.311 3.860 4.170 0.000 0.000 0.246 253 I C 2.483 178.572 176.117 -0.047 0.000 1.088 253 I CA 1.954 63.212 61.300 -0.070 0.000 1.347 253 I CB -1.114 36.714 38.000 -0.286 0.000 1.041 253 I HN 0.298 nan 8.210 nan 0.000 0.415 254 L N 0.330 121.540 121.223 -0.021 0.000 2.362 254 L HA -0.149 4.192 4.340 0.000 0.000 0.219 254 L C 2.275 179.153 176.870 0.013 0.000 1.134 254 L CA 1.511 56.357 54.840 0.010 0.000 0.807 254 L CB -0.836 41.240 42.059 0.028 0.000 0.927 254 L HN 0.402 nan 8.230 nan 0.000 0.447 255 T N -3.141 111.419 114.554 0.011 0.000 3.107 255 T HA 0.215 4.565 4.350 0.000 0.000 0.249 255 T C 0.672 175.381 174.700 0.015 0.000 1.096 255 T CA -0.143 61.966 62.100 0.014 0.000 1.012 255 T CB -0.108 68.769 68.868 0.016 0.000 0.977 255 T HN 0.048 nan 8.240 nan 0.000 0.527 256 L N 1.202 122.431 121.223 0.011 0.000 2.399 256 L HA 0.506 4.847 4.340 0.000 0.000 0.265 256 L C -2.285 174.592 176.870 0.011 0.000 1.089 256 L CA -2.868 51.980 54.840 0.014 0.000 0.802 256 L CB 0.378 42.444 42.059 0.013 0.000 1.180 256 L HN -0.122 nan 8.230 nan 0.000 0.454 257 P HA -0.036 nan 4.420 nan 0.000 0.264 257 P C 0.061 177.365 177.300 0.006 0.000 1.183 257 P CA -0.049 63.050 63.100 -0.001 0.000 0.763 257 P CB 0.396 32.090 31.700 -0.010 0.000 0.807 258 K N 2.289 122.691 120.400 0.004 0.000 2.211 258 K HA -0.140 4.180 4.320 0.000 0.000 0.204 258 K C 0.401 177.008 176.600 0.012 0.000 1.047 258 K CA 1.419 57.712 56.287 0.010 0.000 0.935 258 K CB -0.294 32.209 32.500 0.006 0.000 0.728 258 K HN 0.272 nan 8.250 nan 0.000 0.452 259 N N 1.858 120.562 118.700 0.007 0.000 2.320 259 N HA 0.006 4.746 4.740 0.000 0.000 0.237 259 N C -0.445 175.074 175.510 0.015 0.000 1.129 259 N CA -0.104 52.951 53.050 0.009 0.000 0.854 259 N CB 0.325 38.813 38.487 0.002 0.000 1.083 259 N HN 0.298 nan 8.380 nan 0.000 0.504 260 R N 0.887 121.398 120.500 0.020 0.000 2.490 260 R HA 0.148 4.489 4.340 0.000 0.000 0.280 260 R C 0.005 176.325 176.300 0.035 0.000 1.077 260 R CA -0.182 55.934 56.100 0.026 0.000 1.065 260 R CB 0.695 31.011 30.300 0.026 0.000 1.003 260 R HN 0.125 nan 8.270 nan 0.000 0.470 261 Q N 2.596 122.418 119.800 0.037 0.000 2.314 261 Q HA 0.318 4.658 4.340 0.000 0.000 0.258 261 Q C -0.766 175.265 176.000 0.053 0.000 0.954 261 Q CA -0.249 55.580 55.803 0.043 0.000 0.890 261 Q CB 0.733 29.497 28.738 0.042 0.000 1.210 261 Q HN 0.660 nan 8.270 nan 0.000 0.410 262 I N 4.672 125.281 120.570 0.064 0.000 2.436 262 I HA 0.249 4.419 4.170 0.000 0.000 0.289 262 I C -1.236 174.924 176.117 0.070 0.000 1.010 262 I CA -0.959 60.388 61.300 0.078 0.000 1.098 262 I CB 1.521 39.595 38.000 0.123 0.000 1.266 262 I HN 0.496 nan 8.210 nan 0.000 0.434 263 L N 7.271 128.532 121.223 0.064 0.000 2.316 263 L HA 0.494 4.834 4.340 0.000 0.000 0.280 263 L C -0.563 176.332 176.870 0.042 0.000 1.006 263 L CA -0.097 54.783 54.840 0.067 0.000 0.836 263 L CB 1.452 43.637 42.059 0.210 0.000 1.221 263 L HN 0.466 nan 8.230 nan 0.000 0.418 264 L N 3.978 125.161 121.223 -0.068 0.000 2.305 264 L HA 0.599 4.939 4.340 0.000 0.000 0.284 264 L C -1.450 175.322 176.870 -0.163 0.000 1.013 264 L CA -0.401 54.416 54.840 -0.038 0.000 0.819 264 L CB 0.943 43.016 42.059 0.023 0.000 1.227 264 L HN 0.426 nan 8.230 nan 0.000 0.417 265 Y N 3.484 123.784 120.300 -0.000 0.000 2.376 265 Y HA 0.654 5.204 4.550 0.000 0.000 0.340 265 Y C 0.074 175.937 175.900 -0.062 0.000 0.965 265 Y CA -0.488 57.633 58.100 0.036 0.000 1.078 265 Y CB 2.295 40.802 38.460 0.079 0.000 1.193 265 Y HN 0.539 nan 8.280 nan 0.000 0.452 266 S N 0.670 116.361 115.700 -0.015 0.000 2.547 266 S HA 0.700 5.171 4.470 0.000 0.000 0.270 266 S C 0.167 174.588 174.600 -0.298 0.000 1.150 266 S CA 0.065 58.104 58.200 -0.268 0.000 0.850 266 S CB 1.213 64.051 63.200 -0.603 0.000 1.118 266 S HN 0.797 nan 8.310 nan 0.000 0.461 267 A N 1.866 124.551 122.820 -0.225 0.000 1.970 267 A HA 0.312 4.633 4.320 0.000 0.000 0.216 267 A C 1.149 178.633 177.584 -0.167 0.000 1.170 267 A CA 1.631 53.599 52.037 -0.115 0.000 0.645 267 A CB -0.706 18.258 19.000 -0.059 0.000 0.816 267 A HN 1.203 nan 8.150 nan 0.000 0.447 268 T N -5.062 109.277 114.554 -0.357 0.000 2.907 268 T HA 0.665 5.015 4.350 0.000 0.000 0.290 268 T C -0.816 173.506 174.700 -0.629 0.000 1.066 268 T CA -0.627 61.312 62.100 -0.268 0.000 1.012 268 T CB 1.305 70.112 68.868 -0.101 0.000 1.184 268 T HN 0.105 nan 8.240 nan 0.000 0.522 269 F N 0.741 120.694 119.950 0.007 0.000 2.593 269 F HA 0.418 4.946 4.527 0.000 0.000 0.336 269 F C -2.515 173.293 175.800 0.014 0.000 1.491 269 F CA -1.869 56.136 58.000 0.009 0.000 1.114 269 F CB 0.433 39.436 39.000 0.004 0.000 1.468 269 F HN 0.370 nan 8.300 nan 0.000 0.579 270 P HA 0.009 nan 4.420 nan 0.000 0.274 270 P C 1.310 178.666 177.300 0.092 0.000 1.264 270 P CA -0.317 62.830 63.100 0.078 0.000 0.795 270 P CB 0.950 32.672 31.700 0.036 0.000 1.064 271 L N 0.795 122.060 121.223 0.070 0.000 2.043 271 L HA -0.250 4.090 4.340 0.000 0.000 0.212 271 L C 2.357 179.277 176.870 0.083 0.000 1.075 271 L CA 2.564 57.445 54.840 0.068 0.000 0.752 271 L CB -1.481 40.608 42.059 0.049 0.000 0.891 271 L HN 0.460 nan 8.230 nan 0.000 0.432 272 S N -2.063 113.683 115.700 0.077 0.000 2.370 272 S HA -0.188 4.283 4.470 0.000 0.000 0.226 272 S C 1.956 176.638 174.600 0.137 0.000 1.033 272 S CA 1.505 59.761 58.200 0.095 0.000 1.011 272 S CB -1.174 62.068 63.200 0.070 0.000 0.852 272 S HN 0.222 nan 8.310 nan 0.000 0.457 273 V N 2.548 122.532 119.914 0.118 0.000 2.358 273 V HA -0.197 3.923 4.120 0.000 0.000 0.246 273 V C 2.938 179.172 176.094 0.233 0.000 1.047 273 V CA 2.084 64.476 62.300 0.154 0.000 1.035 273 V CB -1.094 30.797 31.823 0.113 0.000 0.658 273 V HN 0.555 nan 8.190 nan 0.000 0.452 274 Q N 0.066 119.979 119.800 0.189 0.000 2.061 274 Q HA -0.284 4.056 4.340 0.000 0.000 0.204 274 Q C 2.321 178.400 176.000 0.133 0.000 0.984 274 Q CA 1.816 57.709 55.803 0.150 0.000 0.846 274 Q CB -0.299 28.499 28.738 0.100 0.000 0.902 274 Q HN 0.589 nan 8.270 nan 0.000 0.421 275 K N 0.453 120.930 120.400 0.128 0.000 2.009 275 K HA -0.176 4.144 4.320 0.000 0.000 0.210 275 K C 1.762 178.434 176.600 0.120 0.000 1.049 275 K CA 1.557 57.901 56.287 0.096 0.000 0.929 275 K CB -0.407 32.149 32.500 0.093 0.000 0.714 275 K HN 0.088 nan 8.250 nan 0.000 0.440 276 F N 1.354 121.356 119.950 0.087 0.000 2.091 276 F HA -0.300 4.227 4.527 0.000 0.000 0.299 276 F C 2.109 177.996 175.800 0.145 0.000 1.103 276 F CA 1.655 59.752 58.000 0.163 0.000 1.228 276 F CB -0.110 38.983 39.000 0.155 0.000 0.984 276 F HN -0.020 nan 8.300 nan 0.000 0.477 277 M N 0.255 120.070 119.600 0.358 0.000 2.115 277 M HA -0.300 4.181 4.480 0.000 0.000 0.258 277 M C 1.619 177.951 176.300 0.053 0.000 1.071 277 M CA 2.044 57.478 55.300 0.224 0.000 1.100 277 M CB -0.683 32.028 32.600 0.186 0.000 1.292 277 M HN 0.079 nan 8.290 nan 0.000 0.415 278 N N -0.324 118.388 118.700 0.019 0.000 2.609 278 N HA -0.084 4.656 4.740 0.000 0.000 0.190 278 N C 1.475 176.916 175.510 -0.115 0.000 1.157 278 N CA 0.917 53.945 53.050 -0.037 0.000 0.918 278 N CB -0.105 38.368 38.487 -0.023 0.000 0.978 278 N HN 0.305 nan 8.380 nan 0.000 0.448 279 S N -0.670 114.904 115.700 -0.211 0.000 2.566 279 S HA 0.090 4.560 4.470 0.000 0.000 0.234 279 S C 1.221 175.452 174.600 -0.616 0.000 1.075 279 S CA 0.094 58.030 58.200 -0.441 0.000 0.926 279 S CB 0.135 62.978 63.200 -0.596 0.000 0.811 279 S HN 0.348 nan 8.310 nan 0.000 0.518 280 H N 0.095 118.982 119.070 -0.304 0.000 2.615 280 H HA 0.469 5.026 4.556 0.000 0.000 0.275 280 H C 0.115 175.376 175.328 -0.112 0.000 0.981 280 H CA -0.241 55.643 56.048 -0.272 0.000 1.252 280 H CB 0.240 29.689 29.762 -0.523 0.000 1.447 280 H HN 0.204 nan 8.280 nan 0.000 0.498 281 L N 2.144 123.396 121.223 0.048 0.000 2.461 281 L HA 0.079 4.419 4.340 0.000 0.000 0.272 281 L C -0.107 176.779 176.870 0.026 0.000 1.197 281 L CA 0.418 55.300 54.840 0.069 0.000 0.836 281 L CB 0.624 42.739 42.059 0.094 0.000 1.105 281 L HN 0.299 nan 8.230 nan 0.000 0.477 282 E N 3.985 124.203 120.200 0.031 0.000 2.141 282 E HA 0.119 4.469 4.350 0.000 0.000 0.259 282 E C -0.551 176.061 176.600 0.021 0.000 0.883 282 E CA -0.849 55.560 56.400 0.015 0.000 0.744 282 E CB 1.175 30.884 29.700 0.015 0.000 1.150 282 E HN 0.258 nan 8.360 nan 0.000 0.420 283 K N 2.708 123.115 120.400 0.012 0.000 3.777 283 K HA -0.133 4.187 4.320 0.000 0.000 0.276 283 K C -2.410 174.211 176.600 0.034 0.000 0.877 283 K CA 0.076 56.372 56.287 0.015 0.000 0.724 283 K CB -1.148 31.362 32.500 0.017 0.000 1.589 283 K HN 0.447 nan 8.250 nan 0.000 0.444 284 P HA -0.060 nan 4.420 nan 0.000 0.272 284 P C -0.324 177.014 177.300 0.064 0.000 1.223 284 P CA -0.284 62.845 63.100 0.048 0.000 0.784 284 P CB 0.388 32.106 31.700 0.029 0.000 0.923 285 Y N 1.708 121.987 120.300 -0.036 0.000 2.436 285 Y HA 0.140 4.690 4.550 0.000 0.000 0.343 285 Y C 0.448 176.311 175.900 -0.062 0.000 1.008 285 Y CA -0.085 57.990 58.100 -0.042 0.000 1.241 285 Y CB 0.305 38.744 38.460 -0.036 0.000 1.153 285 Y HN 0.339 nan 8.280 nan 0.000 0.521 286 E N 6.878 126.796 120.200 -0.470 0.000 2.229 286 E HA 0.301 4.651 4.350 0.000 0.000 0.283 286 E C -0.860 175.439 176.600 -0.501 0.000 1.030 286 E CA -0.248 55.915 56.400 -0.396 0.000 0.836 286 E CB 1.084 30.595 29.700 -0.314 0.000 1.068 286 E HN 0.605 nan 8.360 nan 0.000 0.401 287 I N 4.236 124.631 120.570 -0.291 0.000 2.371 287 I HA 0.160 4.330 4.170 0.000 0.000 0.282 287 I C 0.272 176.313 176.117 -0.126 0.000 1.031 287 I CA -0.557 60.631 61.300 -0.187 0.000 1.180 287 I CB 0.461 38.430 38.000 -0.051 0.000 1.336 287 I HN 0.422 nan 8.210 nan 0.000 0.467 288 N N 0.000 118.619 118.700 -0.134 0.000 1.763 288 N HA 0.000 4.740 4.740 0.000 0.000 0.220 288 N CA 0.000 52.992 53.050 -0.097 0.000 0.885 288 N CB 0.000 38.420 38.487 -0.112 0.000 1.341 288 N HN 0.000 nan 8.380 nan 0.000 0.667