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 2cki_1_B DATA FIRST_RESID 61 DATA SEQUENCE RXEIVKIPVV VHVVWNEEEE NISDAQIQSQ IDILNKDFRK LNSDVSQVPS DATA SEQUENCE VWSNLIADLG IEFFLATKDP NGNQTTGITR TQTSVTFFTT SDEVKFASSG DATA SEQUENCE GEDAWPADRY LNIWVCHVLK SEIGQDILGY AQFPGGPAET DGVVIVDAAF DATA SEQUENCE GTTGTALPPF DKGRTATHEI GHWLNLYHIW GDELRFEDPc SRSDEVDDTP DATA SEQUENCE NQADPNFGAP SYPHVScSNG PNGDXFXNYX DYVDDKCXVX FTQGQATRVN DATA SEQUENCE ACLDGPRSSF LA 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 61 R HA 0.000 nan 4.340 nan 0.000 0.208 61 R C 0.000 176.304 176.300 0.006 0.000 0.893 61 R CA 0.000 56.104 56.100 0.006 0.000 0.921 61 R CB 0.000 30.302 30.300 0.004 0.000 0.687 64 I N 4.364 124.931 120.570 -0.006 0.000 2.379 64 I HA 0.168 4.345 4.170 0.011 0.000 0.290 64 I C 0.280 176.383 176.117 -0.023 0.000 1.063 64 I CA -0.428 60.865 61.300 -0.013 0.000 1.351 64 I CB 0.828 38.822 38.000 -0.009 0.000 1.410 64 I HN 0.318 nan 8.210 nan 0.000 0.505 65 V N 8.187 128.075 119.914 -0.043 0.000 2.461 65 V HA 0.231 4.358 4.120 0.011 0.000 0.275 65 V C 0.565 176.603 176.094 -0.094 0.000 1.047 65 V CA -0.753 61.519 62.300 -0.047 0.000 0.955 65 V CB 0.770 32.560 31.823 -0.056 0.000 0.988 65 V HN 0.569 nan 8.190 nan 0.000 0.471 66 K N 6.107 126.499 120.400 -0.013 0.000 2.316 66 K HA 0.567 4.893 4.320 0.011 0.000 0.267 66 K C -0.923 175.763 176.600 0.143 0.000 1.025 66 K CA -0.373 55.946 56.287 0.052 0.000 0.896 66 K CB 1.831 34.397 32.500 0.111 0.000 1.124 66 K HN 0.547 nan 8.250 nan 0.000 0.451 67 I N 5.469 125.983 120.570 -0.094 0.000 2.312 67 I HA 0.214 4.390 4.170 0.011 0.000 0.290 67 I C -2.269 173.645 176.117 -0.338 0.000 1.008 67 I CA -2.555 58.651 61.300 -0.156 0.000 1.226 67 I CB 1.434 39.163 38.000 -0.451 0.000 1.371 67 I HN 0.197 nan 8.210 nan 0.000 0.468 68 P HA 0.156 nan 4.420 nan 0.000 0.276 68 P C -0.704 176.401 177.300 -0.325 0.000 1.235 68 P CA -0.129 62.443 63.100 -0.880 0.000 0.772 68 P CB 0.986 32.392 31.700 -0.490 0.000 0.871 69 V N 4.660 124.360 119.914 -0.356 0.000 2.555 69 V HA 0.416 4.543 4.120 0.011 0.000 0.302 69 V C -0.053 175.853 176.094 -0.314 0.000 1.038 69 V CA -0.759 61.380 62.300 -0.267 0.000 0.887 69 V CB 2.328 33.997 31.823 -0.256 0.000 0.991 69 V HN 0.302 nan 8.190 nan 0.000 0.434 70 V N 6.168 125.777 119.914 -0.508 0.000 2.495 70 V HA 0.624 4.751 4.120 0.011 0.000 0.298 70 V C -0.618 174.850 176.094 -1.044 0.000 1.031 70 V CA -0.266 61.489 62.300 -0.909 0.000 0.871 70 V CB 2.072 32.919 31.823 -1.626 0.000 0.988 70 V HN 0.628 nan 8.190 nan 0.000 0.432 71 V N 7.464 126.863 119.914 -0.858 0.000 2.370 71 V HA 0.504 4.631 4.120 0.011 0.000 0.279 71 V C -0.365 175.247 176.094 -0.804 0.000 1.029 71 V CA -0.611 61.251 62.300 -0.731 0.000 0.870 71 V CB 1.215 32.814 31.823 -0.374 0.000 0.984 71 V HN 0.875 nan 8.190 nan 0.000 0.451 72 H N 3.939 122.638 119.070 -0.619 0.000 2.685 72 H HA 0.355 4.919 4.556 0.014 0.000 0.286 72 H C -0.395 174.768 175.328 -0.275 0.000 1.102 72 H CA -0.417 55.338 56.048 -0.490 0.000 1.254 72 H CB 1.536 30.877 29.762 -0.701 0.000 1.397 72 H HN 0.370 nan 8.280 nan 0.000 0.473 73 V N 4.775 124.647 119.914 -0.070 0.000 2.455 73 V HA 0.071 4.198 4.120 0.011 0.000 0.273 73 V C 0.486 176.666 176.094 0.143 0.000 1.045 73 V CA -0.443 61.858 62.300 0.001 0.000 0.976 73 V CB 1.293 33.121 31.823 0.008 0.000 0.993 73 V HN 0.413 nan 8.190 nan 0.000 0.475 74 V N 6.201 126.193 119.914 0.131 0.000 2.378 74 V HA 0.529 4.656 4.120 0.011 0.000 0.288 74 V C -0.475 175.768 176.094 0.248 0.000 1.016 74 V CA -0.534 61.845 62.300 0.132 0.000 0.840 74 V CB 1.380 33.190 31.823 -0.022 0.000 0.994 74 V HN 0.960 nan 8.190 nan 0.000 0.431 75 W N 4.590 125.935 121.300 0.075 0.000 2.915 75 W HA 0.570 5.237 4.660 0.012 0.000 0.337 75 W C -0.393 176.170 176.519 0.073 0.000 1.102 75 W CA -0.858 56.527 57.345 0.067 0.000 1.224 75 W CB 1.789 31.262 29.460 0.021 0.000 1.416 75 W HN 0.497 nan 8.180 nan 0.000 0.503 76 N N 0.705 119.545 118.700 0.234 0.000 2.622 76 N HA -0.053 4.694 4.740 0.011 0.000 0.213 76 N C -0.082 175.566 175.510 0.229 0.000 1.037 76 N CA 0.879 53.975 53.050 0.076 0.000 0.999 76 N CB 0.200 38.732 38.487 0.076 0.000 1.342 76 N HN 0.439 nan 8.380 nan 0.000 0.465 77 E N 1.449 121.791 120.200 0.237 0.000 2.313 77 E HA 0.084 4.441 4.350 0.011 0.000 0.272 77 E C 0.703 177.469 176.600 0.277 0.000 1.038 77 E CA -0.169 56.359 56.400 0.214 0.000 0.863 77 E CB 1.131 30.863 29.700 0.054 0.000 1.060 77 E HN 0.297 nan 8.360 nan 0.000 0.402 78 E N 1.465 121.762 120.200 0.161 0.000 2.097 78 E HA -0.256 4.101 4.350 0.011 0.000 0.196 78 E C 1.181 177.675 176.600 -0.177 0.000 1.000 78 E CA 1.544 57.878 56.400 -0.110 0.000 0.804 78 E CB 0.041 29.686 29.700 -0.093 0.000 0.740 78 E HN 0.413 nan 8.360 nan 0.000 0.454 79 E N 0.953 121.101 120.200 -0.087 0.000 2.333 79 E HA -0.172 4.185 4.350 0.011 0.000 0.198 79 E C 1.341 177.887 176.600 -0.090 0.000 1.007 79 E CA 0.957 57.302 56.400 -0.091 0.000 0.845 79 E CB -0.104 29.557 29.700 -0.066 0.000 0.766 79 E HN 0.396 nan 8.360 nan 0.000 0.507 80 E N 0.195 120.352 120.200 -0.071 0.000 2.442 80 E HA -0.008 4.349 4.350 0.011 0.000 0.195 80 E C 0.336 176.937 176.600 0.000 0.000 1.030 80 E CA -0.029 56.371 56.400 -0.001 0.000 0.869 80 E CB 0.034 29.777 29.700 0.072 0.000 0.857 80 E HN 0.038 nan 8.360 nan 0.000 0.505 81 N N 2.144 120.716 118.700 -0.213 0.000 2.968 81 N HA 0.054 4.801 4.740 0.011 0.000 0.271 81 N C -0.362 174.995 175.510 -0.255 0.000 1.174 81 N CA -0.228 52.556 53.050 -0.443 0.000 1.096 81 N CB -0.314 37.443 38.487 -1.217 0.000 1.403 81 N HN 0.171 nan 8.380 nan 0.000 0.522 82 I N -0.585 119.917 120.570 -0.114 0.000 2.892 82 I HA 0.158 4.335 4.170 0.011 0.000 0.287 82 I C 0.820 176.902 176.117 -0.057 0.000 1.205 82 I CA -0.776 60.491 61.300 -0.055 0.000 1.409 82 I CB 0.469 38.481 38.000 0.020 0.000 1.367 82 I HN 0.268 nan 8.210 nan 0.000 0.597 83 S N 2.847 118.527 115.700 -0.034 0.000 2.579 83 S HA 0.058 4.535 4.470 0.011 0.000 0.275 83 S C 0.713 175.305 174.600 -0.015 0.000 1.345 83 S CA -0.277 57.902 58.200 -0.036 0.000 1.031 83 S CB 1.025 64.209 63.200 -0.026 0.000 0.892 83 S HN 0.762 nan 8.310 nan 0.000 0.529 84 D N 1.986 122.372 120.400 -0.023 0.000 2.158 84 D HA -0.142 4.505 4.640 0.011 0.000 0.197 84 D C 2.189 178.486 176.300 -0.004 0.000 0.995 84 D CA 1.850 55.842 54.000 -0.013 0.000 0.846 84 D CB -0.782 40.008 40.800 -0.016 0.000 0.941 84 D HN 0.744 nan 8.370 nan 0.000 0.456 85 A N 0.867 123.683 122.820 -0.007 0.000 1.902 85 A HA -0.244 4.083 4.320 0.011 0.000 0.217 85 A C 2.184 179.764 177.584 -0.006 0.000 1.181 85 A CA 1.839 53.871 52.037 -0.008 0.000 0.623 85 A CB -0.721 18.273 19.000 -0.009 0.000 0.818 85 A HN 0.252 nan 8.150 nan 0.000 0.443 86 Q N -0.362 119.445 119.800 0.010 0.000 2.084 86 Q HA -0.139 4.208 4.340 0.011 0.000 0.202 86 Q C 1.949 177.963 176.000 0.025 0.000 0.978 86 Q CA 1.734 57.552 55.803 0.025 0.000 0.844 86 Q CB -0.263 28.517 28.738 0.071 0.000 0.898 86 Q HN 0.713 nan 8.270 nan 0.000 0.426 87 I N 0.469 121.088 120.570 0.081 0.000 2.179 87 I HA -0.286 3.891 4.170 0.011 0.000 0.242 87 I C 2.553 178.656 176.117 -0.023 0.000 1.088 87 I CA 1.315 62.689 61.300 0.123 0.000 1.357 87 I CB -0.288 37.783 38.000 0.119 0.000 1.051 87 I HN 0.308 nan 8.210 nan 0.000 0.409 88 Q N 1.183 120.969 119.800 -0.023 0.000 2.124 88 Q HA -0.199 4.148 4.340 0.011 0.000 0.202 88 Q C 2.296 178.254 176.000 -0.070 0.000 0.977 88 Q CA 2.309 58.089 55.803 -0.037 0.000 0.850 88 Q CB -0.336 28.393 28.738 -0.016 0.000 0.901 88 Q HN 0.588 nan 8.270 nan 0.000 0.429 89 S N -0.714 114.936 115.700 -0.082 0.000 2.383 89 S HA -0.264 4.213 4.470 0.011 0.000 0.229 89 S C 1.945 176.439 174.600 -0.176 0.000 1.030 89 S CA 1.330 59.469 58.200 -0.102 0.000 1.002 89 S CB -0.458 62.692 63.200 -0.083 0.000 0.829 89 S HN 0.457 nan 8.310 nan 0.000 0.467 90 Q N 1.208 120.825 119.800 -0.305 0.000 2.079 90 Q HA 0.048 4.395 4.340 0.011 0.000 0.200 90 Q C 2.025 177.834 176.000 -0.318 0.000 0.974 90 Q CA 1.606 57.127 55.803 -0.471 0.000 0.840 90 Q CB -0.531 27.582 28.738 -1.042 0.000 0.898 90 Q HN 0.571 nan 8.270 nan 0.000 0.430 91 I N 1.225 121.659 120.570 -0.226 0.000 2.208 91 I HA -0.257 3.920 4.170 0.011 0.000 0.245 91 I C 1.454 177.533 176.117 -0.063 0.000 1.097 91 I CA 1.484 62.702 61.300 -0.137 0.000 1.363 91 I CB -1.236 36.732 38.000 -0.054 0.000 1.051 91 I HN 0.288 nan 8.210 nan 0.000 0.413 92 D N 0.905 121.272 120.400 -0.054 0.000 2.123 92 D HA -0.167 4.480 4.640 0.011 0.000 0.196 92 D C 2.245 178.539 176.300 -0.009 0.000 0.992 92 D CA 1.043 55.034 54.000 -0.014 0.000 0.833 92 D CB -0.083 40.704 40.800 -0.021 0.000 0.954 92 D HN 0.182 nan 8.370 nan 0.000 0.455 93 I N 0.808 121.344 120.570 -0.057 0.000 2.179 93 I HA -0.180 3.997 4.170 0.011 0.000 0.242 93 I C 2.560 178.678 176.117 0.001 0.000 1.088 93 I CA 0.706 61.980 61.300 -0.043 0.000 1.357 93 I CB -1.118 36.826 38.000 -0.093 0.000 1.051 93 I HN 0.068 nan 8.210 nan 0.000 0.409 94 L N 0.538 121.730 121.223 -0.051 0.000 2.042 94 L HA -0.248 4.099 4.340 0.011 0.000 0.210 94 L C 2.061 179.113 176.870 0.304 0.000 1.076 94 L CA 1.314 56.169 54.840 0.024 0.000 0.749 94 L CB -0.761 40.990 42.059 -0.514 0.000 0.893 94 L HN 0.308 nan 8.230 nan 0.000 0.432 95 N N -0.029 118.804 118.700 0.222 0.000 2.459 95 N HA -0.101 4.646 4.740 0.011 0.000 0.181 95 N C 1.629 177.257 175.510 0.196 0.000 1.046 95 N CA 0.867 54.068 53.050 0.252 0.000 0.904 95 N CB 0.098 38.692 38.487 0.178 0.000 0.964 95 N HN 0.443 nan 8.380 nan 0.000 0.444 96 K N 0.280 120.772 120.400 0.153 0.000 2.078 96 K HA 0.026 4.353 4.320 0.011 0.000 0.203 96 K C 1.004 177.692 176.600 0.148 0.000 1.043 96 K CA 0.693 57.054 56.287 0.123 0.000 0.960 96 K CB 0.152 32.697 32.500 0.076 0.000 0.761 96 K HN -0.045 nan 8.250 nan 0.000 0.448 97 D N 0.649 121.130 120.400 0.135 0.000 2.144 97 D HA -0.120 4.527 4.640 0.011 0.000 0.199 97 D C 1.344 177.681 176.300 0.062 0.000 0.984 97 D CA 1.175 55.201 54.000 0.044 0.000 0.834 97 D CB -0.123 40.528 40.800 -0.249 0.000 0.955 97 D HN 0.084 nan 8.370 nan 0.000 0.465 98 F N 0.112 120.199 119.950 0.229 0.000 2.811 98 F HA 0.116 4.650 4.527 0.013 0.000 0.301 98 F C 1.641 177.547 175.800 0.177 0.000 1.151 98 F CA 0.255 58.412 58.000 0.262 0.000 1.412 98 F CB 0.380 39.573 39.000 0.322 0.000 1.113 98 F HN -0.234 nan 8.300 nan 0.000 0.579 99 R N -0.032 120.625 120.500 0.261 0.000 2.535 99 R HA 0.099 4.446 4.340 0.011 0.000 0.323 99 R C 0.489 176.867 176.300 0.130 0.000 0.979 99 R CA -0.175 56.029 56.100 0.173 0.000 1.120 99 R CB -0.144 30.243 30.300 0.146 0.000 1.306 99 R HN 0.107 nan 8.270 nan 0.000 0.540 100 K N 1.188 121.671 120.400 0.138 0.000 3.117 100 K HA -0.159 4.168 4.320 0.011 0.000 0.269 100 K C -0.206 176.441 176.600 0.079 0.000 1.098 100 K CA 0.433 56.782 56.287 0.104 0.000 0.785 100 K CB -1.170 31.382 32.500 0.087 0.000 1.242 100 K HN 0.216 nan 8.250 nan 0.000 0.491 101 L N 0.876 122.151 121.223 0.086 0.000 2.693 101 L HA 0.091 4.438 4.340 0.011 0.000 0.235 101 L C 0.572 177.476 176.870 0.057 0.000 1.127 101 L CA -0.422 54.458 54.840 0.066 0.000 0.914 101 L CB 0.018 42.118 42.059 0.069 0.000 1.193 101 L HN 0.278 nan 8.230 nan 0.000 0.502 102 N N -0.405 118.334 118.700 0.065 0.000 2.468 102 N HA -0.029 4.717 4.740 0.011 0.000 0.265 102 N C 0.638 176.169 175.510 0.035 0.000 1.199 102 N CA 0.097 53.180 53.050 0.055 0.000 0.928 102 N CB 1.671 40.204 38.487 0.076 0.000 1.059 102 N HN -0.147 nan 8.380 nan 0.000 0.467 103 S N 1.165 116.880 115.700 0.026 0.000 2.382 103 S HA -0.194 4.283 4.470 0.011 0.000 0.228 103 S C 0.935 175.540 174.600 0.008 0.000 1.027 103 S CA 1.430 59.639 58.200 0.016 0.000 0.991 103 S CB -0.287 62.921 63.200 0.013 0.000 0.823 103 S HN 0.857 nan 8.310 nan 0.000 0.469 104 D N 1.122 121.528 120.400 0.009 0.000 2.392 104 D HA -0.010 4.637 4.640 0.011 0.000 0.228 104 D C 1.399 177.686 176.300 -0.021 0.000 1.003 104 D CA 0.100 54.099 54.000 -0.002 0.000 0.917 104 D CB -0.642 40.161 40.800 0.005 0.000 0.890 104 D HN 0.232 nan 8.370 nan 0.000 0.532 105 V N 1.127 121.030 119.914 -0.018 0.000 2.688 105 V HA -0.269 3.858 4.120 0.011 0.000 0.256 105 V C 2.219 178.290 176.094 -0.039 0.000 1.084 105 V CA 2.167 64.444 62.300 -0.038 0.000 1.103 105 V CB -0.793 31.020 31.823 -0.017 0.000 0.688 105 V HN 0.480 nan 8.190 nan 0.000 0.480 106 S N -1.126 114.558 115.700 -0.026 0.000 2.500 106 S HA -0.245 4.232 4.470 0.011 0.000 0.239 106 S C 1.662 176.237 174.600 -0.042 0.000 0.989 106 S CA 1.399 59.582 58.200 -0.029 0.000 0.951 106 S CB -0.418 62.772 63.200 -0.018 0.000 0.759 106 S HN 0.785 nan 8.310 nan 0.000 0.523 107 Q N 0.624 120.396 119.800 -0.046 0.000 2.378 107 Q HA 0.166 4.513 4.340 0.011 0.000 0.205 107 Q C -0.028 175.920 176.000 -0.087 0.000 0.954 107 Q CA 0.198 55.971 55.803 -0.051 0.000 0.901 107 Q CB -0.052 28.667 28.738 -0.033 0.000 0.981 107 Q HN 0.436 nan 8.270 nan 0.000 0.483 108 V N 3.544 123.402 119.914 -0.093 0.000 2.599 108 V HA 0.019 4.146 4.120 0.011 0.000 0.300 108 V C -2.005 174.001 176.094 -0.146 0.000 1.034 108 V CA -1.111 61.129 62.300 -0.100 0.000 1.115 108 V CB 0.117 31.905 31.823 -0.057 0.000 0.934 108 V HN 0.130 nan 8.190 nan 0.000 0.485 109 P HA 0.031 nan 4.420 nan 0.000 0.262 109 P C 0.935 178.060 177.300 -0.292 0.000 1.182 109 P CA 0.241 63.050 63.100 -0.483 0.000 0.761 109 P CB 0.497 31.535 31.700 -1.103 0.000 0.795 110 S N 1.814 117.371 115.700 -0.239 0.000 2.419 110 S HA -0.162 4.315 4.470 0.011 0.000 0.235 110 S C 1.833 176.353 174.600 -0.134 0.000 1.019 110 S CA 1.180 59.297 58.200 -0.139 0.000 0.982 110 S CB -1.198 61.938 63.200 -0.106 0.000 0.789 110 S HN 0.331 nan 8.310 nan 0.000 0.490 111 V N -0.004 119.760 119.914 -0.250 0.000 2.594 111 V HA -0.053 4.074 4.120 0.011 0.000 0.253 111 V C 1.315 177.325 176.094 -0.140 0.000 1.069 111 V CA 1.422 63.565 62.300 -0.261 0.000 1.082 111 V CB -0.624 30.944 31.823 -0.425 0.000 0.680 111 V HN 0.769 nan 8.190 nan 0.000 0.469 112 W N -0.809 120.446 121.300 -0.075 0.000 3.127 112 W HA 0.344 5.011 4.660 0.011 0.000 0.344 112 W C 2.361 178.838 176.519 -0.069 0.000 1.151 112 W CA 0.041 57.345 57.345 -0.069 0.000 1.765 112 W CB -0.775 28.628 29.460 -0.095 0.000 1.085 112 W HN 0.235 nan 8.180 nan 0.000 0.596 113 S N 1.459 117.225 115.700 0.109 0.000 2.374 113 S HA -0.296 4.181 4.470 0.011 0.000 0.227 113 S C 1.625 176.258 174.600 0.054 0.000 1.037 113 S CA 2.354 60.585 58.200 0.052 0.000 1.024 113 S CB -0.512 62.695 63.200 0.012 0.000 0.861 113 S HN 0.595 nan 8.310 nan 0.000 0.456 114 N N 1.182 119.921 118.700 0.064 0.000 2.443 114 N HA -0.059 4.688 4.740 0.011 0.000 0.184 114 N C 1.264 176.806 175.510 0.053 0.000 1.037 114 N CA 0.934 54.016 53.050 0.053 0.000 0.896 114 N CB -0.359 38.161 38.487 0.055 0.000 0.959 114 N HN 0.383 nan 8.380 nan 0.000 0.442 115 L N -0.209 121.053 121.223 0.065 0.000 2.554 115 L HA 0.325 4.672 4.340 0.011 0.000 0.225 115 L C 0.362 177.242 176.870 0.017 0.000 1.104 115 L CA -0.300 54.561 54.840 0.035 0.000 0.866 115 L CB -0.013 42.053 42.059 0.012 0.000 1.047 115 L HN 0.152 nan 8.230 nan 0.000 0.468 116 I N 1.099 121.682 120.570 0.021 0.000 2.618 116 I HA 0.088 4.265 4.170 0.011 0.000 0.284 116 I C 0.624 176.765 176.117 0.040 0.000 1.146 116 I CA 0.067 61.376 61.300 0.015 0.000 1.425 116 I CB 0.703 38.705 38.000 0.005 0.000 1.383 116 I HN 0.006 nan 8.210 nan 0.000 0.562 117 A N 5.128 127.990 122.820 0.071 0.000 2.325 117 A HA 0.429 4.755 4.320 0.011 0.000 0.333 117 A C -0.725 176.926 177.584 0.110 0.000 1.155 117 A CA -0.578 51.509 52.037 0.084 0.000 0.814 117 A CB 1.083 20.137 19.000 0.090 0.000 1.206 117 A HN 0.676 nan 8.150 nan 0.000 0.482 118 D N 2.375 122.827 120.400 0.086 0.000 2.359 118 D HA 0.303 4.949 4.640 0.011 0.000 0.230 118 D C 0.697 177.048 176.300 0.085 0.000 1.118 118 D CA -0.254 53.803 54.000 0.096 0.000 0.844 118 D CB 0.617 41.460 40.800 0.073 0.000 1.059 118 D HN 0.395 nan 8.370 nan 0.000 0.493 119 L N 3.093 124.380 121.223 0.107 0.000 2.376 119 L HA 0.109 4.456 4.340 0.011 0.000 0.219 119 L C 1.592 178.508 176.870 0.077 0.000 1.133 119 L CA 0.605 55.489 54.840 0.074 0.000 0.816 119 L CB -0.424 41.683 42.059 0.081 0.000 0.933 119 L HN 0.752 nan 8.230 nan 0.000 0.449 120 G N 1.530 110.386 108.800 0.092 0.000 2.246 120 G HA2 -0.286 3.681 3.960 0.011 0.000 0.273 120 G HA3 -0.286 3.681 3.960 0.011 0.000 0.273 120 G C -0.066 174.845 174.900 0.019 0.000 1.055 120 G CA 0.097 45.229 45.100 0.053 0.000 0.851 120 G HN 0.348 nan 8.290 nan 0.000 0.500 121 I N -0.448 120.147 120.570 0.041 0.000 2.509 121 I HA 0.570 4.747 4.170 0.011 0.000 0.293 121 I C 0.107 176.112 176.117 -0.186 0.000 1.020 121 I CA -0.804 60.409 61.300 -0.146 0.000 1.088 121 I CB 1.983 39.835 38.000 -0.247 0.000 1.267 121 I HN 0.121 nan 8.210 nan 0.000 0.430 122 E N 4.425 124.415 120.200 -0.350 0.000 2.336 122 E HA 0.651 5.008 4.350 0.011 0.000 0.267 122 E C -1.671 174.640 176.600 -0.482 0.000 0.906 122 E CA -0.723 55.548 56.400 -0.214 0.000 0.781 122 E CB 2.853 32.546 29.700 -0.011 0.000 1.261 122 E HN 0.252 nan 8.360 nan 0.000 0.436 123 F N 1.241 121.204 119.950 0.022 0.000 2.563 123 F HA 0.566 5.097 4.527 0.008 0.000 0.316 123 F C -0.596 175.280 175.800 0.127 0.000 1.076 123 F CA -0.934 57.050 58.000 -0.027 0.000 0.921 123 F CB 1.273 40.169 39.000 -0.172 0.000 1.209 123 F HN 0.363 nan 8.300 nan 0.000 0.462 124 F N 0.050 120.061 119.950 0.102 0.000 2.601 124 F HA 0.729 5.260 4.527 0.006 0.000 0.309 124 F C -1.689 174.139 175.800 0.047 0.000 1.089 124 F CA -1.516 56.519 58.000 0.059 0.000 0.940 124 F CB 0.939 39.959 39.000 0.033 0.000 1.273 124 F HN 0.245 nan 8.300 nan 0.000 0.450 125 L N 3.552 124.819 121.223 0.074 0.000 2.499 125 L HA 0.402 4.749 4.340 0.011 0.000 0.273 125 L C 0.927 177.827 176.870 0.050 0.000 1.195 125 L CA -0.409 54.414 54.840 -0.028 0.000 0.882 125 L CB 0.613 42.675 42.059 0.005 0.000 1.133 125 L HN 0.976 nan 8.230 nan 0.000 0.483 126 A N 2.548 125.344 122.820 -0.040 0.000 2.561 126 A HA 0.153 4.480 4.320 0.011 0.000 0.234 126 A C 1.170 178.916 177.584 0.270 0.000 1.055 126 A CA 0.503 52.634 52.037 0.157 0.000 0.756 126 A CB 0.090 19.312 19.000 0.370 0.000 0.986 126 A HN 0.905 nan 8.150 nan 0.000 0.505 127 T N -1.302 113.460 114.554 0.347 0.000 2.990 127 T HA 0.250 4.606 4.350 0.011 0.000 0.250 127 T C 0.471 175.293 174.700 0.204 0.000 1.041 127 T CA 0.193 62.439 62.100 0.243 0.000 1.010 127 T CB 0.168 69.159 68.868 0.206 0.000 1.003 127 T HN 0.456 nan 8.240 nan 0.000 0.499 128 K N 3.160 123.709 120.400 0.248 0.000 2.397 128 K HA 0.414 4.741 4.320 0.011 0.000 0.253 128 K C -0.869 175.864 176.600 0.222 0.000 0.932 128 K CA -0.643 55.754 56.287 0.183 0.000 0.795 128 K CB 2.108 34.690 32.500 0.137 0.000 1.159 128 K HN 0.428 nan 8.250 nan 0.000 0.424 129 D N 1.801 122.224 120.400 0.038 0.000 2.414 129 D HA 0.163 4.810 4.640 0.011 0.000 0.251 129 D C -1.722 174.405 176.300 -0.289 0.000 1.252 129 D CA -1.556 52.252 54.000 -0.321 0.000 0.999 129 D CB 0.221 40.778 40.800 -0.405 0.000 1.093 129 D HN 0.078 nan 8.370 nan 0.000 0.515 130 P HA -0.048 nan 4.420 nan 0.000 0.221 130 P C -0.035 177.180 177.300 -0.142 0.000 1.145 130 P CA 1.251 64.189 63.100 -0.270 0.000 0.795 130 P CB -0.033 31.374 31.700 -0.487 0.000 0.775 131 N N -1.901 116.692 118.700 -0.178 0.000 2.235 131 N HA 0.272 5.019 4.740 0.011 0.000 0.209 131 N C 0.883 176.356 175.510 -0.062 0.000 1.122 131 N CA 0.498 53.487 53.050 -0.102 0.000 0.845 131 N CB 0.198 38.619 38.487 -0.109 0.000 1.004 131 N HN 0.014 nan 8.380 nan 0.000 0.499 132 G N 0.228 109.000 108.800 -0.045 0.000 2.141 132 G HA2 -0.243 3.724 3.960 0.011 0.000 0.231 132 G HA3 -0.243 3.724 3.960 0.011 0.000 0.231 132 G C -0.463 174.436 174.900 -0.003 0.000 0.984 132 G CA -0.521 44.573 45.100 -0.010 0.000 0.660 132 G HN 0.281 nan 8.290 nan 0.000 0.525 133 N N 0.519 119.207 118.700 -0.019 0.000 2.492 133 N HA 0.355 5.102 4.740 0.011 0.000 0.289 133 N C 0.379 175.903 175.510 0.024 0.000 1.133 133 N CA -0.423 52.625 53.050 -0.004 0.000 0.961 133 N CB 0.633 39.107 38.487 -0.022 0.000 1.186 133 N HN 0.443 nan 8.380 nan 0.000 0.493 134 Q N 0.218 120.039 119.800 0.035 0.000 2.349 134 Q HA 0.115 4.462 4.340 0.011 0.000 0.287 134 Q C -0.026 176.018 176.000 0.073 0.000 1.044 134 Q CA 0.809 56.646 55.803 0.057 0.000 0.918 134 Q CB 0.606 29.371 28.738 0.045 0.000 1.242 134 Q HN 0.469 nan 8.270 nan 0.000 0.405 135 T N -0.899 113.720 114.554 0.107 0.000 2.868 135 T HA 0.258 4.615 4.350 0.011 0.000 0.306 135 T C 0.732 175.501 174.700 0.115 0.000 1.224 135 T CA -0.220 61.961 62.100 0.136 0.000 1.012 135 T CB 1.454 70.467 68.868 0.243 0.000 1.221 135 T HN 0.703 nan 8.240 nan 0.000 0.499 136 T N -0.387 114.220 114.554 0.089 0.000 3.088 136 T HA 0.318 4.675 4.350 0.011 0.000 0.259 136 T C 1.700 176.415 174.700 0.025 0.000 1.122 136 T CA 1.082 63.212 62.100 0.050 0.000 1.095 136 T CB -0.414 68.467 68.868 0.022 0.000 0.930 136 T HN 1.769 nan 8.240 nan 0.000 0.508 137 G N 1.228 110.044 108.800 0.026 0.000 2.148 137 G HA2 -0.199 3.768 3.960 0.011 0.000 0.254 137 G HA3 -0.199 3.768 3.960 0.011 0.000 0.254 137 G C -0.057 174.665 174.900 -0.296 0.000 0.981 137 G CA 0.229 45.262 45.100 -0.112 0.000 0.670 137 G HN 0.667 nan 8.290 nan 0.000 0.528 138 I N 1.359 121.800 120.570 -0.214 0.000 2.499 138 I HA 0.487 4.664 4.170 0.011 0.000 0.288 138 I C 0.416 176.423 176.117 -0.182 0.000 1.048 138 I CA -0.446 60.704 61.300 -0.250 0.000 1.062 138 I CB 2.303 40.221 38.000 -0.137 0.000 1.238 138 I HN 0.218 nan 8.210 nan 0.000 0.426 139 T N 3.014 117.429 114.554 -0.232 0.000 2.902 139 T HA 0.682 5.039 4.350 0.011 0.000 0.283 139 T C -0.291 174.415 174.700 0.010 0.000 1.009 139 T CA -0.887 61.186 62.100 -0.046 0.000 1.051 139 T CB 1.553 70.450 68.868 0.048 0.000 0.999 139 T HN 0.555 nan 8.240 nan 0.000 0.474 140 R N 1.490 122.046 120.500 0.094 0.000 2.502 140 R HA 0.573 4.920 4.340 0.011 0.000 0.300 140 R C -1.079 175.374 176.300 0.255 0.000 0.984 140 R CA -0.727 55.493 56.100 0.199 0.000 0.882 140 R CB 2.294 32.709 30.300 0.192 0.000 1.180 140 R HN 0.714 nan 8.270 nan 0.000 0.444 141 T N 2.451 117.138 114.554 0.222 0.000 2.847 141 T HA 0.180 4.537 4.350 0.011 0.000 0.291 141 T C -0.631 173.884 174.700 -0.308 0.000 0.998 141 T CA -0.592 61.524 62.100 0.026 0.000 0.967 141 T CB 1.755 70.634 68.868 0.018 0.000 0.954 141 T HN 0.418 nan 8.240 nan 0.000 0.441 142 Q N 1.898 121.353 119.800 -0.576 0.000 2.327 142 Q HA 0.468 4.814 4.340 0.011 0.000 0.254 142 Q C -0.363 175.312 176.000 -0.541 0.000 0.952 142 Q CA 0.031 55.135 55.803 -1.164 0.000 0.884 142 Q CB 0.797 28.873 28.738 -1.102 0.000 1.224 142 Q HN 0.659 nan 8.270 nan 0.000 0.422 143 T N 0.338 114.617 114.554 -0.458 0.000 2.896 143 T HA 0.305 4.662 4.350 0.011 0.000 0.297 143 T C 0.433 175.037 174.700 -0.160 0.000 1.108 143 T CA -0.134 61.856 62.100 -0.183 0.000 1.004 143 T CB 1.358 70.234 68.868 0.015 0.000 1.159 143 T HN 0.679 nan 8.240 nan 0.000 0.499 144 S N 1.487 117.119 115.700 -0.113 0.000 2.535 144 S HA 0.217 4.694 4.470 0.011 0.000 0.214 144 S C 0.639 175.173 174.600 -0.111 0.000 0.980 144 S CA -0.218 57.923 58.200 -0.098 0.000 0.907 144 S CB -0.126 63.024 63.200 -0.083 0.000 0.790 144 S HN 0.513 nan 8.310 nan 0.000 0.510 145 V N 3.666 123.486 119.914 -0.157 0.000 2.655 145 V HA 0.164 4.291 4.120 0.011 0.000 0.300 145 V C 1.800 177.735 176.094 -0.265 0.000 1.044 145 V CA 0.825 62.931 62.300 -0.324 0.000 1.095 145 V CB 0.940 32.389 31.823 -0.624 0.000 0.952 145 V HN 0.713 nan 8.190 nan 0.000 0.485 146 T N 0.869 115.283 114.554 -0.233 0.000 3.014 146 T HA 0.270 4.627 4.350 0.011 0.000 0.250 146 T C 0.004 174.770 174.700 0.111 0.000 1.060 146 T CA 0.138 62.239 62.100 0.001 0.000 1.040 146 T CB -0.012 68.920 68.868 0.106 0.000 0.971 146 T HN 0.601 nan 8.240 nan 0.000 0.497 147 F N -0.460 119.327 119.950 -0.272 0.000 2.654 147 F HA 0.778 5.312 4.527 0.011 0.000 0.308 147 F C -1.926 173.614 175.800 -0.434 0.000 1.108 147 F CA -2.407 55.474 58.000 -0.198 0.000 0.957 147 F CB 0.850 39.806 39.000 -0.073 0.000 1.309 147 F HN -0.146 nan 8.300 nan 0.000 0.446 148 F N 0.426 120.441 119.950 0.109 0.000 2.575 148 F HA 0.832 5.366 4.527 0.013 0.000 0.330 148 F C 0.471 176.354 175.800 0.138 0.000 1.056 148 F CA -0.367 57.638 58.000 0.008 0.000 0.964 148 F CB 2.498 41.515 39.000 0.029 0.000 1.258 148 F HN 0.845 nan 8.300 nan 0.000 0.484 149 T N -4.180 110.526 114.554 0.253 0.000 2.742 149 T HA 0.276 4.633 4.350 0.011 0.000 0.282 149 T C 0.695 175.352 174.700 -0.071 0.000 1.025 149 T CA -0.058 62.116 62.100 0.124 0.000 1.020 149 T CB 1.056 69.986 68.868 0.105 0.000 1.317 149 T HN 0.658 nan 8.240 nan 0.000 0.538 150 T N -1.103 113.267 114.554 -0.307 0.000 3.098 150 T HA 0.002 4.359 4.350 0.011 0.000 0.266 150 T C 1.689 176.194 174.700 -0.325 0.000 1.145 150 T CA 0.883 62.539 62.100 -0.740 0.000 1.092 150 T CB -0.797 67.722 68.868 -0.582 0.000 0.908 150 T HN 0.470 nan 8.240 nan 0.000 0.526 151 S N 1.584 117.220 115.700 -0.107 0.000 2.603 151 S HA 0.022 4.499 4.470 0.011 0.000 0.229 151 S C 0.435 175.074 174.600 0.066 0.000 0.972 151 S CA 0.352 58.547 58.200 -0.008 0.000 0.935 151 S CB -0.338 62.866 63.200 0.006 0.000 0.769 151 S HN 0.573 nan 8.310 nan 0.000 0.536 152 D N 0.089 120.546 120.400 0.096 0.000 3.091 152 D HA -0.135 4.512 4.640 0.011 0.000 0.216 152 D C 0.566 176.945 176.300 0.131 0.000 1.129 152 D CA 0.788 54.860 54.000 0.120 0.000 0.913 152 D CB -1.460 39.428 40.800 0.148 0.000 1.101 152 D HN 0.430 nan 8.370 nan 0.000 0.426 153 E N 0.229 120.532 120.200 0.171 0.000 2.219 153 E HA -0.108 4.249 4.350 0.011 0.000 0.198 153 E C 2.014 178.720 176.600 0.177 0.000 0.998 153 E CA 1.020 57.564 56.400 0.241 0.000 0.818 153 E CB 0.049 29.898 29.700 0.249 0.000 0.741 153 E HN 0.354 nan 8.360 nan 0.000 0.477 154 V N 0.611 120.446 119.914 -0.131 0.000 3.141 154 V HA -0.143 3.984 4.120 0.011 0.000 0.265 154 V C 1.091 176.731 176.094 -0.756 0.000 1.126 154 V CA 1.362 63.218 62.300 -0.741 0.000 1.141 154 V CB -0.162 31.001 31.823 -1.100 0.000 0.743 154 V HN 0.179 nan 8.190 nan 0.000 0.492 155 K N -0.665 119.283 120.400 -0.753 0.000 2.374 155 K HA 0.223 4.549 4.320 0.011 0.000 0.196 155 K C -0.624 175.486 176.600 -0.816 0.000 1.023 155 K CA 0.073 55.721 56.287 -1.066 0.000 1.103 155 K CB 0.307 32.008 32.500 -1.331 0.000 0.848 155 K HN 0.401 nan 8.250 nan 0.000 0.528 156 F N -0.761 119.113 119.950 -0.126 0.000 2.547 156 F HA 0.303 4.838 4.527 0.013 0.000 0.316 156 F C 1.006 176.801 175.800 -0.008 0.000 1.121 156 F CA -1.023 56.958 58.000 -0.032 0.000 0.911 156 F CB 1.556 40.542 39.000 -0.024 0.000 1.179 156 F HN -0.197 nan 8.300 nan 0.000 0.443 157 A N 1.277 124.199 122.820 0.170 0.000 1.940 157 A HA -0.201 4.126 4.320 0.011 0.000 0.219 157 A C 2.281 179.928 177.584 0.105 0.000 1.176 157 A CA 2.358 54.460 52.037 0.108 0.000 0.631 157 A CB -0.993 18.058 19.000 0.085 0.000 0.814 157 A HN 0.823 nan 8.150 nan 0.000 0.446 158 S N 0.304 116.080 115.700 0.125 0.000 2.400 158 S HA -0.126 4.350 4.470 0.011 0.000 0.232 158 S C 1.573 176.201 174.600 0.047 0.000 1.025 158 S CA 1.615 59.853 58.200 0.063 0.000 0.993 158 S CB -0.714 62.502 63.200 0.027 0.000 0.808 158 S HN 0.948 nan 8.310 nan 0.000 0.478 159 S N -0.337 115.420 115.700 0.095 0.000 2.583 159 S HA 0.599 5.076 4.470 0.011 0.000 0.239 159 S C 1.216 175.886 174.600 0.117 0.000 0.966 159 S CA -0.001 58.245 58.200 0.076 0.000 0.973 159 S CB -0.088 63.168 63.200 0.093 0.000 0.794 159 S HN 1.430 nan 8.310 nan 0.000 0.463 160 G N -0.106 108.759 108.800 0.109 0.000 2.141 160 G HA2 -0.112 3.855 3.960 0.011 0.000 0.242 160 G HA3 -0.112 3.855 3.960 0.011 0.000 0.242 160 G C 0.458 175.498 174.900 0.233 0.000 0.982 160 G CA -0.074 45.102 45.100 0.127 0.000 0.662 160 G HN 1.018 nan 8.290 nan 0.000 0.527 161 G N -0.696 108.204 108.800 0.167 0.000 3.134 161 G HA2 0.684 4.651 3.960 0.011 0.000 0.158 161 G HA3 0.684 4.651 3.960 0.011 0.000 0.158 161 G C -0.378 174.532 174.900 0.017 0.000 1.334 161 G CA 0.545 45.653 45.100 0.014 0.000 1.001 161 G HN 0.763 nan 8.290 nan 0.000 0.600 162 E N -0.110 120.096 120.200 0.009 0.000 2.290 162 E HA 0.355 4.712 4.350 0.011 0.000 0.274 162 E C -1.584 175.015 176.600 -0.002 0.000 0.889 162 E CA -0.659 55.745 56.400 0.007 0.000 0.760 162 E CB 1.431 31.103 29.700 -0.047 0.000 1.206 162 E HN 0.224 nan 8.360 nan 0.000 0.419 163 D N 2.185 122.573 120.400 -0.020 0.000 2.423 163 D HA 0.273 4.920 4.640 0.011 0.000 0.238 163 D C -0.161 176.130 176.300 -0.016 0.000 1.142 163 D CA 0.341 54.334 54.000 -0.011 0.000 0.884 163 D CB 0.893 41.730 40.800 0.061 0.000 1.199 163 D HN 0.554 nan 8.370 nan 0.000 0.438 164 A N 2.169 125.059 122.820 0.117 0.000 2.445 164 A HA 0.171 4.498 4.320 0.011 0.000 0.242 164 A C -0.278 177.474 177.584 0.281 0.000 1.075 164 A CA -0.227 51.923 52.037 0.188 0.000 0.777 164 A CB 0.099 19.288 19.000 0.314 0.000 1.013 164 A HN 0.424 nan 8.150 nan 0.000 0.493 165 W N 0.816 122.086 121.300 -0.050 0.000 2.183 165 W HA 0.447 5.109 4.660 0.003 0.000 0.348 165 W C -2.198 174.355 176.519 0.057 0.000 1.257 165 W CA -2.168 55.119 57.345 -0.096 0.000 1.324 165 W CB -0.651 28.565 29.460 -0.407 0.000 1.144 165 W HN 0.387 nan 8.180 nan 0.000 0.622 166 P HA 0.023 nan 4.420 nan 0.000 0.258 166 P C 0.294 177.811 177.300 0.361 0.000 1.187 166 P CA 0.638 63.914 63.100 0.292 0.000 0.767 166 P CB 0.297 32.135 31.700 0.230 0.000 0.770 167 A N 4.229 127.227 122.820 0.295 0.000 2.168 167 A HA -0.136 4.190 4.320 0.011 0.000 0.215 167 A C 1.588 179.368 177.584 0.327 0.000 1.152 167 A CA 1.232 53.491 52.037 0.369 0.000 0.716 167 A CB -0.653 18.552 19.000 0.342 0.000 0.794 167 A HN 0.557 nan 8.150 nan 0.000 0.465 168 D N -0.874 119.591 120.400 0.108 0.000 2.347 168 D HA -0.067 4.580 4.640 0.011 0.000 0.213 168 D C 1.560 177.491 176.300 -0.615 0.000 0.985 168 D CA 0.531 54.448 54.000 -0.139 0.000 0.879 168 D CB -0.213 40.527 40.800 -0.099 0.000 0.919 168 D HN 0.506 nan 8.370 nan 0.000 0.526 169 R N -1.595 118.670 120.500 -0.392 0.000 2.453 169 R HA 0.189 4.536 4.340 0.011 0.000 0.233 169 R C -0.261 175.726 176.300 -0.523 0.000 0.895 169 R CA -0.007 55.713 56.100 -0.633 0.000 1.028 169 R CB 0.824 30.815 30.300 -0.516 0.000 1.255 169 R HN 0.113 nan 8.270 nan 0.000 0.571 170 Y N 0.089 120.521 120.300 0.220 0.000 2.512 170 Y HA 0.324 4.879 4.550 0.007 0.000 0.348 170 Y C -0.685 175.416 175.900 0.334 0.000 0.990 170 Y CA -1.424 56.849 58.100 0.289 0.000 1.033 170 Y CB 1.619 40.190 38.460 0.185 0.000 1.259 170 Y HN -0.198 nan 8.280 nan 0.000 0.461 171 L N 4.317 125.635 121.223 0.157 0.000 2.283 171 L HA 0.379 4.726 4.340 0.011 0.000 0.287 171 L C -0.570 176.089 176.870 -0.352 0.000 1.073 171 L CA -0.293 54.353 54.840 -0.323 0.000 0.822 171 L CB -0.119 41.479 42.059 -0.768 0.000 1.186 171 L HN 0.537 nan 8.230 nan 0.000 0.436 172 N N 6.903 125.401 118.700 -0.335 0.000 2.458 172 N HA 0.291 5.037 4.740 0.011 0.000 0.270 172 N C -0.796 174.320 175.510 -0.656 0.000 1.102 172 N CA 0.035 52.711 53.050 -0.622 0.000 0.967 172 N CB 1.294 39.340 38.487 -0.735 0.000 1.078 172 N HN 0.572 nan 8.380 nan 0.000 0.471 173 I N 2.236 122.369 120.570 -0.729 0.000 2.382 173 I HA 0.321 4.498 4.170 0.011 0.000 0.286 173 I C -0.190 175.633 176.117 -0.489 0.000 1.002 173 I CA -0.741 60.279 61.300 -0.465 0.000 1.135 173 I CB 1.487 39.275 38.000 -0.354 0.000 1.288 173 I HN 0.282 nan 8.210 nan 0.000 0.448 174 W N 5.745 126.883 121.300 -0.269 0.000 2.438 174 W HA 0.570 5.240 4.660 0.017 0.000 0.324 174 W C -0.737 175.566 176.519 -0.360 0.000 1.119 174 W CA -0.659 56.526 57.345 -0.265 0.000 1.221 174 W CB 2.092 31.389 29.460 -0.271 0.000 1.253 174 W HN 0.091 nan 8.180 nan 0.000 0.555 175 V N 3.577 123.394 119.914 -0.162 0.000 2.531 175 V HA 0.377 4.504 4.120 0.011 0.000 0.301 175 V C 0.163 176.201 176.094 -0.093 0.000 1.034 175 V CA -0.600 61.537 62.300 -0.271 0.000 0.865 175 V CB 1.151 32.634 31.823 -0.567 0.000 0.995 175 V HN 0.727 nan 8.190 nan 0.000 0.424 176 C N 1.972 121.260 119.300 -0.019 0.000 3.259 176 C HA 0.667 5.134 4.460 0.011 0.000 0.328 176 C C 1.296 176.418 174.990 0.219 0.000 1.425 176 C CA -0.512 58.575 59.018 0.115 0.000 1.465 176 C CB 1.540 29.336 27.740 0.092 0.000 1.890 176 C HN 0.901 nan 8.230 nan 0.000 0.450 177 H N -0.296 118.891 119.070 0.195 0.000 2.384 177 H HA 0.397 4.960 4.556 0.011 0.000 0.300 177 H C 0.241 175.668 175.328 0.164 0.000 1.057 177 H CA 1.691 57.837 56.048 0.164 0.000 1.370 177 H CB 0.176 30.040 29.762 0.169 0.000 1.417 177 H HN 0.546 nan 8.280 nan 0.000 0.527 178 V N 1.640 121.656 119.914 0.171 0.000 2.588 178 V HA 0.330 4.457 4.120 0.011 0.000 0.304 178 V C -0.791 175.446 176.094 0.239 0.000 1.042 178 V CA -0.801 61.559 62.300 0.099 0.000 0.877 178 V CB 2.314 34.204 31.823 0.112 0.000 0.996 178 V HN 0.142 nan 8.190 nan 0.000 0.425 179 L N 4.574 125.897 121.223 0.167 0.000 2.410 179 L HA 0.640 4.987 4.340 0.011 0.000 0.270 179 L C -0.588 176.362 176.870 0.134 0.000 0.983 179 L CA -0.566 54.402 54.840 0.213 0.000 0.822 179 L CB 2.347 44.523 42.059 0.195 0.000 1.285 179 L HN 0.602 nan 8.230 nan 0.000 0.409 180 K N 1.354 121.848 120.400 0.157 0.000 2.328 180 K HA 0.511 4.838 4.320 0.011 0.000 0.246 180 K C -0.349 176.277 176.600 0.043 0.000 0.955 180 K CA -0.668 55.660 56.287 0.068 0.000 0.817 180 K CB 2.483 34.998 32.500 0.025 0.000 1.208 180 K HN 0.642 nan 8.250 nan 0.000 0.432 181 S N 0.236 115.944 115.700 0.013 0.000 2.626 181 S HA 0.043 4.519 4.470 0.011 0.000 0.257 181 S C 1.054 175.659 174.600 0.008 0.000 1.288 181 S CA -0.144 58.055 58.200 -0.002 0.000 0.980 181 S CB 0.878 64.090 63.200 0.020 0.000 0.975 181 S HN 0.647 nan 8.310 nan 0.000 0.577 182 E N 0.190 120.392 120.200 0.003 0.000 2.204 182 E HA -0.061 4.296 4.350 0.011 0.000 0.195 182 E C 1.292 177.907 176.600 0.024 0.000 0.990 182 E CA 1.360 57.769 56.400 0.016 0.000 0.821 182 E CB -0.513 29.195 29.700 0.012 0.000 0.750 182 E HN 0.727 nan 8.360 nan 0.000 0.477 183 I N -4.793 115.790 120.570 0.021 0.000 3.884 183 I HA 0.439 4.616 4.170 0.011 0.000 0.330 183 I C 1.036 177.151 176.117 -0.003 0.000 1.451 183 I CA 0.403 61.712 61.300 0.015 0.000 1.165 183 I CB 0.181 38.195 38.000 0.023 0.000 1.097 183 I HN 0.077 nan 8.210 nan 0.000 0.404 184 G N 1.459 110.253 108.800 -0.011 0.000 2.159 184 G HA2 -0.324 3.643 3.960 0.011 0.000 0.256 184 G HA3 -0.324 3.643 3.960 0.011 0.000 0.256 184 G C 0.134 174.997 174.900 -0.063 0.000 0.977 184 G CA 0.363 45.432 45.100 -0.053 0.000 0.652 184 G HN 0.685 nan 8.290 nan 0.000 0.531 185 Q N 0.811 120.591 119.800 -0.033 0.000 2.304 185 Q HA 0.325 4.672 4.340 0.011 0.000 0.260 185 Q C -0.484 175.493 176.000 -0.040 0.000 0.965 185 Q CA -0.502 55.280 55.803 -0.035 0.000 0.898 185 Q CB 0.407 29.138 28.738 -0.012 0.000 1.196 185 Q HN 0.297 nan 8.270 nan 0.000 0.402 186 D N 4.313 124.680 120.400 -0.056 0.000 2.417 186 D HA 0.178 4.825 4.640 0.011 0.000 0.250 186 D C 0.008 176.279 176.300 -0.050 0.000 1.166 186 D CA 0.424 54.392 54.000 -0.053 0.000 0.881 186 D CB 0.393 41.154 40.800 -0.065 0.000 1.164 186 D HN 0.507 nan 8.370 nan 0.000 0.467 187 I N -1.510 119.043 120.570 -0.029 0.000 3.002 187 I HA 0.335 4.512 4.170 0.011 0.000 0.310 187 I C 0.383 176.471 176.117 -0.050 0.000 1.087 187 I CA -0.994 60.282 61.300 -0.040 0.000 1.017 187 I CB 1.812 39.826 38.000 0.024 0.000 1.226 187 I HN 0.128 nan 8.210 nan 0.000 0.443 188 L N 1.791 122.950 121.223 -0.107 0.000 2.513 188 L HA 0.560 4.907 4.340 0.011 0.000 0.222 188 L C 0.902 177.765 176.870 -0.012 0.000 1.096 188 L CA 0.501 55.261 54.840 -0.133 0.000 0.857 188 L CB 0.151 42.003 42.059 -0.344 0.000 1.026 188 L HN 0.972 nan 8.230 nan 0.000 0.469 189 G N -0.830 108.014 108.800 0.073 0.000 2.338 189 G HA2 0.389 4.356 3.960 0.011 0.000 0.295 189 G HA3 0.389 4.356 3.960 0.011 0.000 0.295 189 G C -2.205 172.869 174.900 0.291 0.000 1.461 189 G CA -0.397 44.790 45.100 0.145 0.000 0.817 189 G HN -0.026 nan 8.290 nan 0.000 0.556 190 Y N -2.009 118.356 120.300 0.108 0.000 2.624 190 Y HA 0.871 5.429 4.550 0.013 0.000 0.334 190 Y C -0.311 175.651 175.900 0.103 0.000 1.155 190 Y CA -0.950 57.225 58.100 0.126 0.000 1.046 190 Y CB 1.028 39.545 38.460 0.096 0.000 1.316 190 Y HN 1.490 nan 8.280 nan 0.000 0.457 191 A N 1.923 124.823 122.820 0.133 0.000 2.387 191 A HA 0.724 5.051 4.320 0.011 0.000 0.303 191 A C -1.476 176.133 177.584 0.041 0.000 1.145 191 A CA -1.001 51.036 52.037 -0.000 0.000 0.801 191 A CB 2.031 21.016 19.000 -0.025 0.000 1.342 191 A HN 0.843 nan 8.150 nan 0.000 0.440 192 Q N 0.578 120.419 119.800 0.068 0.000 2.333 192 Q HA 0.569 4.916 4.340 0.011 0.000 0.268 192 Q C -1.531 174.487 176.000 0.030 0.000 1.007 192 Q CA -0.468 55.406 55.803 0.119 0.000 0.810 192 Q CB 0.724 29.578 28.738 0.194 0.000 1.264 192 Q HN 0.578 nan 8.270 nan 0.000 0.452 193 F N 3.979 123.946 119.950 0.029 0.000 2.535 193 F HA 0.201 4.735 4.527 0.013 0.000 0.332 193 F C -1.516 174.243 175.800 -0.068 0.000 1.208 193 F CA -1.104 56.867 58.000 -0.048 0.000 1.330 193 F CB -0.020 38.937 39.000 -0.072 0.000 1.167 193 F HN 0.526 nan 8.300 nan 0.000 0.597 194 P HA 0.181 nan 4.420 nan 0.000 0.269 194 P C 0.542 177.866 177.300 0.040 0.000 1.215 194 P CA 0.749 63.815 63.100 -0.057 0.000 0.780 194 P CB 0.597 32.229 31.700 -0.112 0.000 0.898 195 G N -0.047 108.768 108.800 0.025 0.000 2.213 195 G HA2 -0.138 3.828 3.960 0.011 0.000 0.236 195 G HA3 -0.138 3.828 3.960 0.011 0.000 0.236 195 G C 0.598 175.539 174.900 0.068 0.000 0.991 195 G CA -0.072 45.055 45.100 0.045 0.000 0.629 195 G HN 0.899 nan 8.290 nan 0.000 0.517 196 G N 0.570 109.425 108.800 0.092 0.000 2.563 196 G HA2 0.647 4.614 3.960 0.011 0.000 0.283 196 G HA3 0.647 4.614 3.960 0.011 0.000 0.283 196 G C -1.649 173.319 174.900 0.113 0.000 1.309 196 G CA -0.234 44.933 45.100 0.111 0.000 1.022 196 G HN 0.343 nan 8.290 nan 0.000 0.501 197 P HA 0.253 nan 4.420 nan 0.000 0.275 197 P C 0.607 177.996 177.300 0.147 0.000 1.228 197 P CA 0.135 63.310 63.100 0.125 0.000 0.786 197 P CB 1.542 33.320 31.700 0.131 0.000 0.927 198 A N 2.865 125.772 122.820 0.145 0.000 1.978 198 A HA -0.219 4.108 4.320 0.011 0.000 0.220 198 A C 1.932 179.624 177.584 0.180 0.000 1.170 198 A CA 1.692 53.831 52.037 0.171 0.000 0.636 198 A CB -1.083 18.008 19.000 0.152 0.000 0.810 198 A HN 0.566 nan 8.150 nan 0.000 0.448 199 E N -0.440 119.853 120.200 0.156 0.000 2.209 199 E HA -0.121 4.236 4.350 0.011 0.000 0.196 199 E C 1.617 178.225 176.600 0.014 0.000 0.993 199 E CA 1.732 58.201 56.400 0.114 0.000 0.819 199 E CB -0.233 29.593 29.700 0.210 0.000 0.745 199 E HN 0.804 nan 8.360 nan 0.000 0.477 200 T N -2.607 111.996 114.554 0.083 0.000 3.200 200 T HA 0.097 4.453 4.350 0.011 0.000 0.284 200 T C 0.109 174.903 174.700 0.158 0.000 1.009 200 T CA -0.581 61.525 62.100 0.011 0.000 0.907 200 T CB 0.115 69.000 68.868 0.030 0.000 1.120 200 T HN -0.070 nan 8.240 nan 0.000 0.534 201 D N 1.119 121.682 120.400 0.271 0.000 2.389 201 D HA 0.481 5.128 4.640 0.011 0.000 0.247 201 D C 0.641 177.227 176.300 0.477 0.000 1.128 201 D CA 1.416 55.635 54.000 0.365 0.000 0.884 201 D CB 0.958 41.982 40.800 0.373 0.000 1.194 201 D HN 0.591 nan 8.370 nan 0.000 0.441 202 G N 1.203 110.287 108.800 0.475 0.000 2.302 202 G HA2 0.191 4.158 3.960 0.011 0.000 0.276 202 G HA3 0.191 4.158 3.960 0.011 0.000 0.276 202 G C -0.882 174.094 174.900 0.127 0.000 1.316 202 G CA -0.220 45.013 45.100 0.222 0.000 0.988 202 G HN 0.928 nan 8.290 nan 0.000 0.479 203 V N -2.894 117.021 119.914 0.002 0.000 2.962 203 V HA 0.942 5.068 4.120 0.011 0.000 0.313 203 V C -0.390 175.668 176.094 -0.060 0.000 1.099 203 V CA -1.001 61.245 62.300 -0.090 0.000 0.971 203 V CB 1.692 33.438 31.823 -0.128 0.000 1.028 203 V HN 1.475 nan 8.190 nan 0.000 0.430 204 V N 4.314 124.076 119.914 -0.253 0.000 2.588 204 V HA 0.661 4.788 4.120 0.011 0.000 0.304 204 V C -0.701 175.330 176.094 -0.105 0.000 1.042 204 V CA -0.353 61.823 62.300 -0.206 0.000 0.877 204 V CB 1.602 33.142 31.823 -0.472 0.000 0.996 204 V HN 0.806 nan 8.190 nan 0.000 0.425 205 I N 4.524 125.057 120.570 -0.060 0.000 2.647 205 I HA 0.465 4.642 4.170 0.011 0.000 0.295 205 I C 0.035 176.146 176.117 -0.009 0.000 1.078 205 I CA -0.824 60.482 61.300 0.010 0.000 1.048 205 I CB 2.117 40.194 38.000 0.128 0.000 1.239 205 I HN 0.523 nan 8.210 nan 0.000 0.421 206 V N 1.909 121.847 119.914 0.040 0.000 2.775 206 V HA 0.191 4.318 4.120 0.011 0.000 0.299 206 V C 1.364 177.508 176.094 0.083 0.000 1.062 206 V CA -0.204 62.126 62.300 0.050 0.000 1.063 206 V CB 0.832 32.674 31.823 0.031 0.000 0.994 206 V HN 0.934 nan 8.190 nan 0.000 0.483 207 D N 3.526 123.988 120.400 0.104 0.000 2.178 207 D HA -0.188 4.459 4.640 0.011 0.000 0.201 207 D C 1.645 178.061 176.300 0.193 0.000 0.980 207 D CA 1.659 55.747 54.000 0.145 0.000 0.842 207 D CB 0.139 41.031 40.800 0.154 0.000 0.948 207 D HN 0.806 nan 8.370 nan 0.000 0.472 208 A N 0.444 123.363 122.820 0.165 0.000 2.239 208 A HA 0.329 4.656 4.320 0.011 0.000 0.209 208 A C 1.970 179.655 177.584 0.167 0.000 1.171 208 A CA 1.003 53.133 52.037 0.154 0.000 0.768 208 A CB -0.208 18.868 19.000 0.127 0.000 0.790 208 A HN 0.404 nan 8.150 nan 0.000 0.478 209 A N -1.734 121.189 122.820 0.171 0.000 2.606 209 A HA 0.577 4.904 4.320 0.011 0.000 0.290 209 A C -0.297 177.412 177.584 0.208 0.000 1.174 209 A CA -0.310 51.832 52.037 0.174 0.000 0.958 209 A CB -0.045 18.997 19.000 0.070 0.000 1.194 209 A HN 0.344 nan 8.150 nan 0.000 0.526 210 F N 0.506 120.475 119.950 0.032 0.000 2.477 210 F HA 0.552 5.084 4.527 0.008 0.000 0.335 210 F C 0.702 176.501 175.800 -0.001 0.000 1.130 210 F CA 0.475 58.475 58.000 0.000 0.000 0.948 210 F CB 1.213 40.206 39.000 -0.011 0.000 1.154 210 F HN 0.638 nan 8.300 nan 0.000 0.439 211 G N 3.710 112.231 108.800 -0.464 0.000 2.750 211 G HA2 -0.150 3.816 3.960 0.011 0.000 0.228 211 G HA3 -0.150 3.816 3.960 0.011 0.000 0.228 211 G C 0.253 175.085 174.900 -0.113 0.000 1.367 211 G CA -0.059 44.856 45.100 -0.308 0.000 0.871 211 G HN 1.407 nan 8.290 nan 0.000 0.560 212 T N -3.753 110.754 114.554 -0.078 0.000 3.170 212 T HA 0.617 4.974 4.350 0.011 0.000 0.288 212 T C 0.564 175.256 174.700 -0.014 0.000 0.992 212 T CA 1.315 63.394 62.100 -0.035 0.000 0.909 212 T CB 0.626 69.470 68.868 -0.040 0.000 1.133 212 T HN 1.656 nan 8.240 nan 0.000 0.530 213 T N -1.012 113.539 114.554 -0.006 0.000 2.681 213 T HA 0.618 4.975 4.350 0.011 0.000 0.296 213 T C 0.723 175.435 174.700 0.021 0.000 1.157 213 T CA 0.861 62.963 62.100 0.004 0.000 1.025 213 T CB 1.096 69.961 68.868 -0.004 0.000 1.441 213 T HN 0.973 nan 8.240 nan 0.000 0.504 214 G N 1.100 109.911 108.800 0.019 0.000 2.565 214 G HA2 -0.329 3.638 3.960 0.011 0.000 0.295 214 G HA3 -0.329 3.638 3.960 0.011 0.000 0.295 214 G C 1.126 176.051 174.900 0.041 0.000 1.165 214 G CA 1.603 46.719 45.100 0.026 0.000 0.977 214 G HN 1.855 nan 8.290 nan 0.000 0.546 215 T N -0.232 114.359 114.554 0.063 0.000 3.100 215 T HA 0.602 4.959 4.350 0.011 0.000 0.253 215 T C 1.293 176.052 174.700 0.099 0.000 1.118 215 T CA 1.444 63.593 62.100 0.082 0.000 1.058 215 T CB -0.093 68.837 68.868 0.103 0.000 0.953 215 T HN 2.037 nan 8.240 nan 0.000 0.515 216 A N 1.560 124.436 122.820 0.094 0.000 2.511 216 A HA 0.587 4.914 4.320 0.011 0.000 0.242 216 A C -0.089 177.543 177.584 0.080 0.000 1.069 216 A CA -0.150 51.946 52.037 0.099 0.000 0.763 216 A CB -0.135 18.911 19.000 0.076 0.000 1.001 216 A HN 0.624 nan 8.150 nan 0.000 0.498 217 L N 3.722 125.003 121.223 0.097 0.000 2.401 217 L HA 0.433 4.780 4.340 0.011 0.000 0.266 217 L C -2.360 174.536 176.870 0.044 0.000 0.991 217 L CA -2.297 52.584 54.840 0.069 0.000 0.818 217 L CB 2.562 44.670 42.059 0.081 0.000 1.321 217 L HN 0.440 nan 8.230 nan 0.000 0.413 218 P HA 0.102 nan 4.420 nan 0.000 0.269 218 P C -2.217 174.964 177.300 -0.199 0.000 1.215 218 P CA -0.967 62.070 63.100 -0.105 0.000 0.780 218 P CB -0.084 31.564 31.700 -0.085 0.000 0.898 219 P HA 0.207 nan 4.420 nan 0.000 0.253 219 P C -0.640 176.269 177.300 -0.651 0.000 1.459 219 P CA 0.282 63.040 63.100 -0.569 0.000 0.908 219 P CB -0.195 31.100 31.700 -0.675 0.000 1.470 220 F N 1.339 121.298 119.950 0.015 0.000 2.893 220 F HA 0.208 4.741 4.527 0.011 0.000 0.340 220 F C 0.698 176.507 175.800 0.016 0.000 1.300 220 F CA -0.980 57.031 58.000 0.017 0.000 1.227 220 F CB 0.148 39.159 39.000 0.018 0.000 1.044 220 F HN -0.109 nan 8.300 nan 0.000 0.512 221 D N -1.199 119.257 120.400 0.092 0.000 2.538 221 D HA 0.077 4.724 4.640 0.011 0.000 0.231 221 D C 0.741 177.056 176.300 0.026 0.000 1.229 221 D CA -0.026 54.007 54.000 0.056 0.000 0.828 221 D CB 0.009 40.826 40.800 0.027 0.000 1.035 221 D HN 0.266 nan 8.370 nan 0.000 0.495 222 K N 0.072 120.494 120.400 0.037 0.000 2.438 222 K HA 0.336 4.663 4.320 0.011 0.000 0.205 222 K C 0.859 177.456 176.600 -0.005 0.000 1.033 222 K CA 0.175 56.471 56.287 0.015 0.000 1.089 222 K CB 1.052 33.569 32.500 0.028 0.000 0.857 222 K HN 0.158 nan 8.250 nan 0.000 0.522 223 G N 1.975 110.764 108.800 -0.018 0.000 2.153 223 G HA2 -0.304 3.663 3.960 0.011 0.000 0.252 223 G HA3 -0.304 3.663 3.960 0.011 0.000 0.252 223 G C 0.789 175.654 174.900 -0.058 0.000 0.994 223 G CA 0.339 45.386 45.100 -0.089 0.000 0.698 223 G HN 0.203 nan 8.290 nan 0.000 0.521 224 R N -0.129 120.384 120.500 0.021 0.000 2.240 224 R HA 0.210 4.556 4.340 0.011 0.000 0.203 224 R C 2.679 179.022 176.300 0.071 0.000 1.011 224 R CA 1.473 57.595 56.100 0.037 0.000 1.007 224 R CB -0.586 29.792 30.300 0.130 0.000 0.911 224 R HN 0.418 nan 8.270 nan 0.000 0.468 225 T N 0.114 114.711 114.554 0.072 0.000 2.746 225 T HA -0.135 4.222 4.350 0.011 0.000 0.267 225 T C 1.854 176.614 174.700 0.099 0.000 1.039 225 T CA 1.512 63.653 62.100 0.068 0.000 1.142 225 T CB -0.276 68.608 68.868 0.027 0.000 0.866 225 T HN 0.342 nan 8.240 nan 0.000 0.444 226 A N 1.258 124.105 122.820 0.046 0.000 1.902 226 A HA -0.121 4.206 4.320 0.011 0.000 0.217 226 A C 2.554 180.147 177.584 0.015 0.000 1.181 226 A CA 2.054 54.096 52.037 0.009 0.000 0.623 226 A CB -1.266 17.678 19.000 -0.093 0.000 0.818 226 A HN 0.467 nan 8.150 nan 0.000 0.443 227 T N -1.281 113.274 114.554 0.001 0.000 2.684 227 T HA -0.201 4.156 4.350 0.011 0.000 0.267 227 T C 1.832 176.601 174.700 0.115 0.000 1.036 227 T CA 1.957 64.076 62.100 0.031 0.000 1.148 227 T CB -0.459 68.165 68.868 -0.407 0.000 0.863 227 T HN 0.830 nan 8.240 nan 0.000 0.436 228 H N 1.093 120.164 119.070 0.001 0.000 2.293 228 H HA -0.059 4.504 4.556 0.011 0.000 0.300 228 H C 2.317 177.642 175.328 -0.005 0.000 1.082 228 H CA 1.644 57.721 56.048 0.048 0.000 1.308 228 H CB 0.104 29.939 29.762 0.122 0.000 1.375 228 H HN 0.158 nan 8.280 nan 0.000 0.495 229 E N 0.459 120.801 120.200 0.238 0.000 2.106 229 E HA -0.120 4.237 4.350 0.011 0.000 0.192 229 E C 2.503 179.155 176.600 0.085 0.000 0.984 229 E CA 0.990 57.505 56.400 0.193 0.000 0.806 229 E CB -0.124 29.685 29.700 0.181 0.000 0.750 229 E HN 0.634 nan 8.360 nan 0.000 0.458 230 I N 0.963 121.583 120.570 0.083 0.000 2.493 230 I HA -0.158 4.019 4.170 0.011 0.000 0.254 230 I C 2.414 178.672 176.117 0.235 0.000 1.160 230 I CA 0.992 62.361 61.300 0.115 0.000 1.445 230 I CB -0.490 37.471 38.000 -0.065 0.000 1.086 230 I HN 0.097 nan 8.210 nan 0.000 0.433 231 G N 0.412 109.331 108.800 0.199 0.000 2.476 231 G HA2 -0.270 3.696 3.960 0.011 0.000 0.218 231 G HA3 -0.270 3.696 3.960 0.011 0.000 0.218 231 G C 1.507 176.360 174.900 -0.080 0.000 1.164 231 G CA 0.815 45.962 45.100 0.078 0.000 0.768 231 G HN 0.359 nan 8.290 nan 0.000 0.560 232 H N -1.298 117.662 119.070 -0.184 0.000 2.353 232 H HA -0.084 4.479 4.556 0.011 0.000 0.300 232 H C 2.176 177.228 175.328 -0.461 0.000 1.090 232 H CA 1.168 56.881 56.048 -0.558 0.000 1.327 232 H CB -0.535 28.710 29.762 -0.861 0.000 1.383 232 H HN 0.586 nan 8.280 nan 0.000 0.508 233 W N 1.513 122.673 121.300 -0.233 0.000 2.364 233 W HA -0.114 4.554 4.660 0.014 0.000 0.281 233 W C 1.299 177.759 176.519 -0.099 0.000 1.219 233 W CA 1.036 58.282 57.345 -0.165 0.000 1.220 233 W CB -0.281 29.108 29.460 -0.118 0.000 1.127 233 W HN 0.044 nan 8.180 nan 0.000 0.556 234 L N 1.022 122.251 121.223 0.011 0.000 2.685 234 L HA 0.150 4.497 4.340 0.011 0.000 0.233 234 L C 1.038 177.883 176.870 -0.042 0.000 1.173 234 L CA 0.279 55.071 54.840 -0.081 0.000 0.961 234 L CB -0.927 41.149 42.059 0.027 0.000 1.217 234 L HN 0.158 nan 8.230 nan 0.000 0.478 235 N N 0.232 118.940 118.700 0.014 0.000 2.937 235 N HA -0.146 4.601 4.740 0.011 0.000 0.248 235 N C -0.257 175.370 175.510 0.196 0.000 1.069 235 N CA -0.102 53.048 53.050 0.166 0.000 0.822 235 N CB -0.577 37.983 38.487 0.122 0.000 1.122 235 N HN 0.226 nan 8.380 nan 0.000 0.554 236 L N 1.469 122.751 121.223 0.098 0.000 2.312 236 L HA 0.433 4.780 4.340 0.011 0.000 0.281 236 L C 0.027 176.943 176.870 0.077 0.000 1.070 236 L CA -0.473 54.433 54.840 0.110 0.000 0.805 236 L CB 0.631 42.708 42.059 0.031 0.000 1.174 236 L HN 0.017 nan 8.230 nan 0.000 0.434 237 Y N 0.136 120.517 120.300 0.134 0.000 2.453 237 Y HA 0.281 4.838 4.550 0.012 0.000 0.326 237 Y C 0.462 176.323 175.900 -0.066 0.000 1.186 237 Y CA -0.513 57.622 58.100 0.059 0.000 1.200 237 Y CB 0.862 39.274 38.460 -0.079 0.000 1.247 237 Y HN 0.440 nan 8.280 nan 0.000 0.482 238 H N 2.143 121.181 119.070 -0.054 0.000 3.064 238 H HA -0.089 4.474 4.556 0.011 0.000 0.329 238 H C 1.217 176.260 175.328 -0.475 0.000 1.020 238 H CA 0.298 56.017 56.048 -0.549 0.000 1.402 238 H CB 0.765 29.618 29.762 -1.514 0.000 1.379 238 H HN 0.711 nan 8.280 nan 0.000 0.594 239 I N 3.469 123.978 120.570 -0.100 0.000 2.454 239 I HA -0.233 3.944 4.170 0.011 0.000 0.254 239 I C 1.464 177.619 176.117 0.064 0.000 1.156 239 I CA 1.020 62.334 61.300 0.023 0.000 1.433 239 I CB -0.034 38.025 38.000 0.099 0.000 1.082 239 I HN 0.768 nan 8.210 nan 0.000 0.432 240 W N 0.630 121.954 121.300 0.041 0.000 3.047 240 W HA 0.384 5.051 4.660 0.011 0.000 0.250 240 W C 1.292 177.835 176.519 0.040 0.000 1.314 240 W CA 0.445 57.802 57.345 0.021 0.000 1.540 240 W CB -0.831 28.615 29.460 -0.025 0.000 1.127 240 W HN 0.162 nan 8.180 nan 0.000 0.679 241 G N 0.806 109.392 108.800 -0.357 0.000 2.175 241 G HA2 -0.338 3.628 3.960 0.011 0.000 0.244 241 G HA3 -0.338 3.628 3.960 0.011 0.000 0.244 241 G C 0.219 175.009 174.900 -0.185 0.000 0.982 241 G CA -0.017 44.959 45.100 -0.206 0.000 0.641 241 G HN 0.336 nan 8.290 nan 0.000 0.527 242 D N 0.383 120.605 120.400 -0.296 0.000 2.699 242 D HA -0.130 4.517 4.640 0.011 0.000 0.239 242 D C 0.497 176.867 176.300 0.117 0.000 1.136 242 D CA 1.779 55.812 54.000 0.054 0.000 0.668 242 D CB -0.937 39.879 40.800 0.026 0.000 1.060 242 D HN 0.787 nan 8.370 nan 0.000 0.429 243 E N -0.101 120.191 120.200 0.152 0.000 2.415 243 E HA 0.249 4.606 4.350 0.011 0.000 0.262 243 E C 1.000 177.599 176.600 -0.002 0.000 1.038 243 E CA 0.090 56.513 56.400 0.039 0.000 0.921 243 E CB 0.725 30.447 29.700 0.037 0.000 0.950 243 E HN 0.287 nan 8.360 nan 0.000 0.438 244 L N 2.636 123.753 121.223 -0.176 0.000 2.456 244 L HA 0.223 4.570 4.340 0.011 0.000 0.257 244 L C 1.946 178.619 176.870 -0.328 0.000 1.162 244 L CA -0.670 54.005 54.840 -0.274 0.000 0.808 244 L CB 0.479 42.227 42.059 -0.518 0.000 1.136 244 L HN 0.524 nan 8.230 nan 0.000 0.466 245 R N 1.267 121.672 120.500 -0.158 0.000 2.117 245 R HA -0.206 4.140 4.340 0.011 0.000 0.243 245 R C 1.726 178.035 176.300 0.015 0.000 1.143 245 R CA 1.989 58.092 56.100 0.004 0.000 0.968 245 R CB -0.412 29.971 30.300 0.139 0.000 0.863 245 R HN 0.679 nan 8.270 nan 0.000 0.444 246 F N -0.529 119.453 119.950 0.054 0.000 2.776 246 F HA 0.382 4.915 4.527 0.012 0.000 0.300 246 F C 0.263 176.089 175.800 0.044 0.000 1.116 246 F CA -0.760 57.267 58.000 0.043 0.000 1.375 246 F CB -0.218 38.803 39.000 0.036 0.000 1.109 246 F HN -0.237 nan 8.300 nan 0.000 0.585 247 E N 1.643 121.678 120.200 -0.275 0.000 2.349 247 E HA 0.002 4.359 4.350 0.011 0.000 0.265 247 E C -0.520 176.064 176.600 -0.027 0.000 1.064 247 E CA -0.748 55.569 56.400 -0.139 0.000 0.886 247 E CB 0.545 30.100 29.700 -0.243 0.000 1.036 247 E HN 0.021 nan 8.360 nan 0.000 0.413 248 D N 3.102 123.509 120.400 0.011 0.000 2.472 248 D HA -0.039 4.608 4.640 0.011 0.000 0.248 248 D C -1.520 174.796 176.300 0.026 0.000 1.174 248 D CA -1.509 52.507 54.000 0.027 0.000 0.883 248 D CB 0.882 41.701 40.800 0.031 0.000 1.149 248 D HN 0.137 nan 8.370 nan 0.000 0.488 249 P HA -0.053 nan 4.420 nan 0.000 0.228 249 P C 0.758 178.103 177.300 0.074 0.000 1.151 249 P CA 0.392 63.529 63.100 0.062 0.000 0.770 249 P CB 0.122 31.858 31.700 0.061 0.000 0.786 250 c N -0.440 118.194 118.600 0.056 0.000 2.855 250 c HA 0.157 4.734 4.570 0.011 0.000 0.279 250 c C 2.594 176.709 174.090 0.041 0.000 1.270 250 c CA 0.624 56.986 56.329 0.056 0.000 1.702 250 c CB -1.547 40.992 42.510 0.047 0.000 1.949 250 c HN 0.347 nan 8.230 nan 0.000 0.618 251 S N 0.200 115.920 115.700 0.032 0.000 2.458 251 S HA 0.143 4.620 4.470 0.011 0.000 0.223 251 S C 0.743 175.345 174.600 0.002 0.000 1.019 251 S CA 0.230 58.440 58.200 0.016 0.000 0.937 251 S CB 0.159 63.365 63.200 0.010 0.000 0.788 251 S HN 0.617 nan 8.310 nan 0.000 0.511 252 R N 0.982 121.483 120.500 0.003 0.000 2.643 252 R HA 0.657 5.004 4.340 0.011 0.000 0.272 252 R C -0.683 175.599 176.300 -0.029 0.000 0.995 252 R CA -0.283 55.802 56.100 -0.026 0.000 1.032 252 R CB 1.627 31.904 30.300 -0.038 0.000 1.126 252 R HN 0.278 nan 8.270 nan 0.000 0.505 253 S N -0.046 115.615 115.700 -0.065 0.000 2.536 253 S HA 0.118 4.595 4.470 0.011 0.000 0.298 253 S C 0.044 174.582 174.600 -0.103 0.000 1.083 253 S CA -0.851 57.311 58.200 -0.064 0.000 0.995 253 S CB 1.287 64.450 63.200 -0.062 0.000 1.058 253 S HN 0.714 nan 8.310 nan 0.000 0.488 254 D N 1.822 122.180 120.400 -0.071 0.000 2.328 254 D HA 0.080 4.727 4.640 0.011 0.000 0.226 254 D C -0.058 176.209 176.300 -0.055 0.000 1.066 254 D CA 0.151 54.117 54.000 -0.057 0.000 0.861 254 D CB -0.190 40.608 40.800 -0.004 0.000 0.912 254 D HN 0.643 nan 8.370 nan 0.000 0.521 255 E N -1.182 118.974 120.200 -0.075 0.000 3.070 255 E HA -0.133 4.224 4.350 0.011 0.000 0.285 255 E C -0.771 175.812 176.600 -0.028 0.000 0.972 255 E CA 0.387 56.747 56.400 -0.067 0.000 0.915 255 E CB -2.052 27.584 29.700 -0.106 0.000 1.466 255 E HN 0.307 nan 8.360 nan 0.000 0.432 256 V N 1.149 121.053 119.914 -0.017 0.000 2.483 256 V HA 0.160 4.287 4.120 0.011 0.000 0.297 256 V C 0.997 177.082 176.094 -0.014 0.000 1.027 256 V CA -0.593 61.702 62.300 -0.009 0.000 0.855 256 V CB 1.948 33.773 31.823 0.003 0.000 0.995 256 V HN -0.129 nan 8.190 nan 0.000 0.424 257 D N 2.602 122.995 120.400 -0.011 0.000 2.144 257 D HA -0.137 4.510 4.640 0.011 0.000 0.200 257 D C 1.571 177.864 176.300 -0.012 0.000 0.978 257 D CA 1.682 55.677 54.000 -0.008 0.000 0.833 257 D CB 0.091 40.890 40.800 -0.001 0.000 0.961 257 D HN 0.849 nan 8.370 nan 0.000 0.470 258 D N 0.138 120.524 120.400 -0.024 0.000 2.340 258 D HA -0.071 4.576 4.640 0.011 0.000 0.220 258 D C 0.072 176.305 176.300 -0.111 0.000 1.039 258 D CA 0.133 54.106 54.000 -0.045 0.000 0.866 258 D CB -0.718 40.061 40.800 -0.036 0.000 0.913 258 D HN 0.070 nan 8.370 nan 0.000 0.523 259 T N -0.969 113.529 114.554 -0.094 0.000 2.743 259 T HA 0.510 4.867 4.350 0.011 0.000 0.293 259 T C -2.614 172.041 174.700 -0.076 0.000 0.945 259 T CA -1.927 60.094 62.100 -0.132 0.000 1.030 259 T CB 1.344 70.163 68.868 -0.083 0.000 0.912 259 T HN -0.202 nan 8.240 nan 0.000 0.483 260 P HA 0.125 nan 4.420 nan 0.000 0.266 260 P C 0.150 177.473 177.300 0.039 0.000 1.195 260 P CA -0.365 62.743 63.100 0.013 0.000 0.768 260 P CB 0.342 32.082 31.700 0.066 0.000 0.838 261 N N 2.451 121.184 118.700 0.054 0.000 2.412 261 N HA -0.032 4.714 4.740 0.011 0.000 0.254 261 N C -0.492 175.076 175.510 0.096 0.000 1.232 261 N CA 0.637 53.725 53.050 0.064 0.000 0.880 261 N CB 0.083 38.603 38.487 0.055 0.000 1.076 261 N HN 0.375 nan 8.380 nan 0.000 0.458 262 Q N 2.326 122.200 119.800 0.123 0.000 2.331 262 Q HA 0.593 4.940 4.340 0.011 0.000 0.272 262 Q C -0.196 175.915 176.000 0.184 0.000 1.062 262 Q CA -0.881 55.022 55.803 0.167 0.000 0.806 262 Q CB 1.516 30.378 28.738 0.206 0.000 1.312 262 Q HN 0.621 nan 8.270 nan 0.000 0.431 263 A N 3.637 126.551 122.820 0.155 0.000 1.821 263 A HA -0.010 4.317 4.320 0.011 0.000 0.215 263 A C 0.176 177.847 177.584 0.146 0.000 1.216 263 A CA 1.561 53.677 52.037 0.131 0.000 0.615 263 A CB -0.143 18.913 19.000 0.093 0.000 0.862 263 A HN 0.827 nan 8.150 nan 0.000 0.450 264 D N -1.605 118.817 120.400 0.035 0.000 2.497 264 D HA 0.483 5.130 4.640 0.011 0.000 0.243 264 D C -2.824 173.146 176.300 -0.550 0.000 1.039 264 D CA -1.569 52.295 54.000 -0.226 0.000 1.052 264 D CB 0.825 41.537 40.800 -0.147 0.000 1.344 264 D HN 0.052 nan 8.370 nan 0.000 0.553 265 P HA 0.061 nan 4.420 nan 0.000 0.269 265 P C -0.513 176.303 177.300 -0.806 0.000 1.209 265 P CA -0.211 61.976 63.100 -1.522 0.000 0.776 265 P CB 0.819 31.233 31.700 -2.143 0.000 0.876 266 N N 1.800 120.129 118.700 -0.618 0.000 2.473 266 N HA 0.415 5.162 4.740 0.011 0.000 0.291 266 N C -0.408 174.774 175.510 -0.547 0.000 1.083 266 N CA -0.066 52.711 53.050 -0.455 0.000 0.951 266 N CB 0.715 39.019 38.487 -0.305 0.000 1.164 266 N HN 0.318 nan 8.380 nan 0.000 0.480 267 F N -0.401 119.484 119.950 -0.108 0.000 2.618 267 F HA 0.589 5.123 4.527 0.011 0.000 0.332 267 F C 1.384 177.143 175.800 -0.070 0.000 1.061 267 F CA -0.126 57.850 58.000 -0.040 0.000 0.974 267 F CB 1.194 40.172 39.000 -0.037 0.000 1.310 267 F HN 0.626 nan 8.300 nan 0.000 0.491 268 G N 0.829 109.739 108.800 0.184 0.000 2.556 268 G HA2 0.057 4.024 3.960 0.011 0.000 0.283 268 G HA3 0.057 4.024 3.960 0.011 0.000 0.283 268 G C -0.657 174.243 174.900 -0.001 0.000 1.177 268 G CA -0.098 45.033 45.100 0.052 0.000 0.978 268 G HN 1.552 nan 8.290 nan 0.000 0.554 269 A N 1.009 123.800 122.820 -0.048 0.000 2.763 269 A HA 0.758 5.085 4.320 0.011 0.000 0.325 269 A C -2.002 175.488 177.584 -0.157 0.000 1.209 269 A CA -0.338 51.663 52.037 -0.059 0.000 0.764 269 A CB 0.972 19.962 19.000 -0.016 0.000 1.120 269 A HN 0.600 nan 8.150 nan 0.000 0.463 270 P HA 0.326 nan 4.420 nan 0.000 0.272 270 P C -0.016 177.036 177.300 -0.414 0.000 1.230 270 P CA 0.073 62.807 63.100 -0.609 0.000 0.788 270 P CB 0.785 31.671 31.700 -1.355 0.000 0.949 271 S N 0.657 116.248 115.700 -0.182 0.000 2.508 271 S HA 0.262 4.739 4.470 0.011 0.000 0.284 271 S C -0.681 174.061 174.600 0.237 0.000 1.192 271 S CA -0.358 57.881 58.200 0.065 0.000 1.070 271 S CB 0.189 63.423 63.200 0.056 0.000 1.004 271 S HN 0.378 nan 8.310 nan 0.000 0.493 272 Y N 5.255 125.745 120.300 0.317 0.000 2.319 272 Y HA 0.452 5.009 4.550 0.012 0.000 0.328 272 Y C -2.084 173.916 175.900 0.167 0.000 1.133 272 Y CA -1.744 56.575 58.100 0.365 0.000 1.265 272 Y CB 0.431 39.053 38.460 0.270 0.000 1.218 272 Y HN 0.414 nan 8.280 nan 0.000 0.508 273 P HA 0.194 nan 4.420 nan 0.000 0.284 273 P C -1.643 175.653 177.300 -0.006 0.000 1.258 273 P CA -0.348 62.416 63.100 -0.559 0.000 0.824 273 P CB 1.304 32.545 31.700 -0.765 0.000 1.038 274 H N 1.458 120.599 119.070 0.118 0.000 2.697 274 H HA 0.316 4.879 4.556 0.012 0.000 0.270 274 H C -1.030 174.364 175.328 0.111 0.000 1.188 274 H CA -0.477 55.631 56.048 0.100 0.000 1.322 274 H CB 0.735 30.552 29.762 0.092 0.000 1.405 274 H HN 0.035 nan 8.280 nan 0.000 0.502 275 V N 4.406 124.220 119.914 -0.166 0.000 2.583 275 V HA 0.246 4.373 4.120 0.011 0.000 0.287 275 V C 0.388 176.411 176.094 -0.117 0.000 1.051 275 V CA 0.008 62.263 62.300 -0.075 0.000 1.010 275 V CB 1.290 33.069 31.823 -0.074 0.000 0.988 275 V HN 0.877 nan 8.190 nan 0.000 0.478 276 S N 2.103 117.810 115.700 0.012 0.000 2.596 276 S HA 0.381 4.858 4.470 0.011 0.000 0.270 276 S C -0.168 174.463 174.600 0.052 0.000 1.155 276 S CA -0.171 58.044 58.200 0.026 0.000 0.827 276 S CB 1.439 64.688 63.200 0.083 0.000 1.130 276 S HN 1.114 nan 8.310 nan 0.000 0.467 277 c N 1.368 119.995 118.600 0.045 0.000 4.356 277 c HA -0.134 4.443 4.570 0.011 0.000 0.296 277 c C 1.195 175.311 174.090 0.043 0.000 1.424 277 c CA 0.755 57.114 56.329 0.050 0.000 2.000 277 c CB -3.263 39.287 42.510 0.067 0.000 1.262 277 c HN 1.779 nan 8.230 nan 0.000 0.789 278 S N -0.737 114.982 115.700 0.031 0.000 3.587 278 S HA -0.258 4.219 4.470 0.011 0.000 0.337 278 S C 0.628 175.252 174.600 0.041 0.000 1.119 278 S CA 1.238 59.455 58.200 0.028 0.000 0.976 278 S CB -0.829 62.386 63.200 0.025 0.000 0.922 278 S HN 1.113 nan 8.310 nan 0.000 0.503 279 N N 0.808 119.542 118.700 0.056 0.000 2.295 279 N HA 0.299 5.046 4.740 0.011 0.000 0.221 279 N C 0.570 176.134 175.510 0.089 0.000 1.129 279 N CA 0.421 53.522 53.050 0.085 0.000 0.836 279 N CB -0.291 38.265 38.487 0.116 0.000 1.040 279 N HN 0.477 nan 8.380 nan 0.000 0.494 280 G N 1.070 109.898 108.800 0.047 0.000 2.636 280 G HA2 0.278 4.245 3.960 0.011 0.000 0.246 280 G HA3 0.278 4.245 3.960 0.011 0.000 0.246 280 G C -1.000 173.917 174.900 0.028 0.000 1.216 280 G CA -0.852 44.261 45.100 0.023 0.000 0.854 280 G HN 0.214 nan 8.290 nan 0.000 0.572 281 P HA 0.042 nan 4.420 nan 0.000 0.245 281 P C 0.835 178.087 177.300 -0.081 0.000 1.203 281 P CA 0.115 63.191 63.100 -0.039 0.000 0.792 281 P CB 0.503 32.175 31.700 -0.046 0.000 0.997 282 N N 0.476 119.165 118.700 -0.020 0.000 2.300 282 N HA 0.034 4.781 4.740 0.011 0.000 0.179 282 N C 1.428 176.984 175.510 0.076 0.000 1.016 282 N CA 1.453 54.471 53.050 -0.053 0.000 0.876 282 N CB -0.472 38.011 38.487 -0.007 0.000 0.979 282 N HN 0.260 nan 8.380 nan 0.000 0.432 283 G N 0.911 109.825 108.800 0.190 0.000 2.693 283 G HA2 -0.238 3.729 3.960 0.011 0.000 0.226 283 G HA3 -0.238 3.729 3.960 0.011 0.000 0.226 283 G C -0.853 174.313 174.900 0.443 0.000 1.354 283 G CA -0.220 45.033 45.100 0.254 0.000 0.873 283 G HN 0.198 nan 8.290 nan 0.000 0.562 292 Y N 0.395 120.675 120.300 -0.034 0.000 2.682 292 Y HA 0.250 4.807 4.550 0.011 0.000 0.251 292 Y C 0.506 176.330 175.900 -0.126 0.000 1.172 292 Y CA -0.399 57.577 58.100 -0.207 0.000 1.186 292 Y CB 0.162 38.215 38.460 -0.678 0.000 1.216 292 Y HN 0.187 nan 8.280 nan 0.000 0.540 293 V N -1.885 118.102 119.914 0.123 0.000 3.319 293 V HA 0.222 4.349 4.120 0.011 0.000 0.303 293 V C 0.543 176.758 176.094 0.201 0.000 1.094 293 V CA -1.064 61.315 62.300 0.133 0.000 1.106 293 V CB 0.581 32.486 31.823 0.137 0.000 1.099 293 V HN -0.014 nan 8.190 nan 0.000 0.476 294 D N 1.502 121.994 120.400 0.154 0.000 2.390 294 D HA 0.036 4.683 4.640 0.011 0.000 0.236 294 D C 0.835 177.210 176.300 0.124 0.000 1.189 294 D CA 0.284 54.343 54.000 0.099 0.000 0.887 294 D CB 0.528 41.294 40.800 -0.056 0.000 1.198 294 D HN 0.762 nan 8.370 nan 0.000 0.444 295 D N 0.360 120.836 120.400 0.128 0.000 2.133 295 D HA -0.196 4.451 4.640 0.011 0.000 0.195 295 D C 1.798 178.150 176.300 0.088 0.000 0.997 295 D CA 1.450 55.533 54.000 0.139 0.000 0.840 295 D CB -0.035 40.839 40.800 0.123 0.000 0.947 295 D HN 0.564 nan 8.370 nan 0.000 0.452 296 K N -0.567 119.857 120.400 0.040 0.000 2.439 296 K HA -0.009 4.318 4.320 0.011 0.000 0.197 296 K C 0.963 177.590 176.600 0.045 0.000 1.041 296 K CA 0.244 56.550 56.287 0.031 0.000 0.970 296 K CB -0.089 32.414 32.500 0.006 0.000 0.773 296 K HN 0.177 nan 8.250 nan 0.000 0.479 302 T N -1.449 113.185 114.554 0.132 0.000 2.881 302 T HA 0.271 4.628 4.350 0.011 0.000 0.278 302 T C 0.581 175.310 174.700 0.049 0.000 0.982 302 T CA -0.666 61.452 62.100 0.030 0.000 0.989 302 T CB 1.615 70.457 68.868 -0.042 0.000 1.058 302 T HN 0.557 nan 8.240 nan 0.000 0.529 303 Q N 0.919 120.733 119.800 0.023 0.000 2.124 303 Q HA -0.037 4.310 4.340 0.011 0.000 0.202 303 Q C 2.454 178.461 176.000 0.011 0.000 0.977 303 Q CA 2.038 57.853 55.803 0.020 0.000 0.850 303 Q CB -1.107 27.641 28.738 0.017 0.000 0.901 303 Q HN 0.996 nan 8.270 nan 0.000 0.429 304 G N 0.775 109.577 108.800 0.005 0.000 2.422 304 G HA2 -0.281 3.686 3.960 0.011 0.000 0.218 304 G HA3 -0.281 3.686 3.960 0.011 0.000 0.218 304 G C 1.399 176.303 174.900 0.007 0.000 1.146 304 G CA 0.579 45.680 45.100 0.002 0.000 0.769 304 G HN 0.361 nan 8.290 nan 0.000 0.547 305 Q N 0.133 119.944 119.800 0.018 0.000 2.079 305 Q HA 0.043 4.390 4.340 0.011 0.000 0.200 305 Q C 3.032 179.015 176.000 -0.028 0.000 0.974 305 Q CA 1.097 56.911 55.803 0.018 0.000 0.840 305 Q CB -0.270 28.515 28.738 0.078 0.000 0.898 305 Q HN 0.465 nan 8.270 nan 0.000 0.430 306 A N 0.599 123.403 122.820 -0.028 0.000 1.948 306 A HA -0.229 4.098 4.320 0.011 0.000 0.220 306 A C 2.223 179.791 177.584 -0.027 0.000 1.177 306 A CA 2.001 54.012 52.037 -0.042 0.000 0.636 306 A CB -0.982 18.011 19.000 -0.013 0.000 0.815 306 A HN 0.338 nan 8.150 nan 0.000 0.449 307 T N -0.489 114.058 114.554 -0.012 0.000 2.720 307 T HA -0.163 4.194 4.350 0.011 0.000 0.268 307 T C 2.062 176.756 174.700 -0.009 0.000 1.037 307 T CA 1.622 63.717 62.100 -0.008 0.000 1.144 307 T CB -0.232 68.634 68.868 -0.002 0.000 0.864 307 T HN 0.534 nan 8.240 nan 0.000 0.444 308 R N 0.234 120.731 120.500 -0.005 0.000 2.075 308 R HA -0.015 4.332 4.340 0.011 0.000 0.232 308 R C 2.548 178.842 176.300 -0.010 0.000 1.126 308 R CA 0.936 57.039 56.100 0.005 0.000 0.963 308 R CB -0.667 29.652 30.300 0.031 0.000 0.858 308 R HN 0.243 nan 8.270 nan 0.000 0.435 309 V N 1.970 121.864 119.914 -0.033 0.000 2.343 309 V HA -0.267 3.860 4.120 0.011 0.000 0.247 309 V C 1.756 177.825 176.094 -0.043 0.000 1.051 309 V CA 1.773 64.042 62.300 -0.051 0.000 1.036 309 V CB -0.555 31.216 31.823 -0.086 0.000 0.654 309 V HN 0.337 nan 8.190 nan 0.000 0.451 310 N N 0.565 119.246 118.700 -0.031 0.000 2.166 310 N HA -0.125 4.622 4.740 0.011 0.000 0.186 310 N C 1.864 177.362 175.510 -0.020 0.000 1.019 310 N CA 1.688 54.725 53.050 -0.023 0.000 0.856 310 N CB -0.537 37.941 38.487 -0.014 0.000 0.993 310 N HN 0.504 nan 8.380 nan 0.000 0.426 311 A N 0.242 123.052 122.820 -0.017 0.000 1.930 311 A HA -0.146 4.181 4.320 0.011 0.000 0.217 311 A C 2.679 180.250 177.584 -0.022 0.000 1.175 311 A CA 1.365 53.394 52.037 -0.014 0.000 0.627 311 A CB -1.204 17.791 19.000 -0.008 0.000 0.815 311 A HN 0.478 nan 8.150 nan 0.000 0.443 312 C N -0.478 118.802 119.300 -0.033 0.000 2.432 312 C HA -0.058 4.409 4.460 0.011 0.000 0.277 312 C C 2.609 177.558 174.990 -0.068 0.000 1.249 312 C CA 1.255 60.236 59.018 -0.062 0.000 1.725 312 C CB -1.517 26.167 27.740 -0.093 0.000 2.028 312 C HN 0.593 nan 8.230 nan 0.000 0.477 313 L N 0.303 121.491 121.223 -0.057 0.000 2.141 313 L HA -0.083 4.264 4.340 0.011 0.000 0.209 313 L C 2.150 179.017 176.870 -0.004 0.000 1.094 313 L CA 2.006 56.826 54.840 -0.032 0.000 0.763 313 L CB -0.629 41.412 42.059 -0.029 0.000 0.908 313 L HN 0.385 nan 8.230 nan 0.000 0.437 314 D N -0.751 119.643 120.400 -0.010 0.000 2.323 314 D HA -0.022 4.625 4.640 0.011 0.000 0.209 314 D C 1.444 177.742 176.300 -0.003 0.000 0.973 314 D CA 0.930 54.928 54.000 -0.003 0.000 0.874 314 D CB 0.387 41.184 40.800 -0.005 0.000 0.930 314 D HN 0.227 nan 8.370 nan 0.000 0.521 315 G N 0.040 108.835 108.800 -0.008 0.000 2.694 315 G HA2 0.120 4.087 3.960 0.011 0.000 0.212 315 G HA3 0.120 4.087 3.960 0.011 0.000 0.212 315 G C -1.282 173.614 174.900 -0.007 0.000 2.030 315 G CA 0.004 45.100 45.100 -0.008 0.000 0.731 315 G HN 0.031 nan 8.290 nan 0.000 0.795 316 P HA -0.025 nan 4.420 nan 0.000 0.220 316 P C 0.831 178.124 177.300 -0.011 0.000 1.148 316 P CA 0.881 63.970 63.100 -0.019 0.000 0.803 316 P CB 0.190 31.868 31.700 -0.037 0.000 0.782 317 R N -0.047 120.442 120.500 -0.019 0.000 2.609 317 R HA 0.177 4.524 4.340 0.011 0.000 0.326 317 R C 1.755 178.150 176.300 0.159 0.000 1.090 317 R CA 0.179 56.324 56.100 0.075 0.000 1.072 317 R CB -0.161 30.081 30.300 -0.097 0.000 1.330 317 R HN 0.224 nan 8.270 nan 0.000 0.572 318 S N -0.095 115.648 115.700 0.071 0.000 2.469 318 S HA -0.160 4.317 4.470 0.011 0.000 0.238 318 S C 1.978 176.605 174.600 0.046 0.000 0.998 318 S CA 1.300 59.533 58.200 0.054 0.000 0.957 318 S CB -0.076 63.135 63.200 0.019 0.000 0.764 318 S HN 0.342 nan 8.310 nan 0.000 0.514 319 S N 0.891 116.600 115.700 0.015 0.000 2.442 319 S HA 0.011 4.488 4.470 0.011 0.000 0.236 319 S C 1.271 175.755 174.600 -0.194 0.000 1.007 319 S CA 0.537 58.668 58.200 -0.114 0.000 0.965 319 S CB -0.995 62.084 63.200 -0.202 0.000 0.773 319 S HN 0.538 nan 8.310 nan 0.000 0.504 320 F N 1.726 121.668 119.950 -0.014 0.000 2.710 320 F HA 0.386 4.919 4.527 0.009 0.000 0.298 320 F C 1.003 176.792 175.800 -0.018 0.000 1.137 320 F CA -0.196 57.798 58.000 -0.010 0.000 1.444 320 F CB -0.285 38.724 39.000 0.015 0.000 1.111 320 F HN 0.098 nan 8.300 nan 0.000 0.580 321 L N 0.124 121.418 121.223 0.119 0.000 2.439 321 L HA 0.305 4.652 4.340 0.011 0.000 0.269 321 L C 0.965 177.851 176.870 0.028 0.000 1.179 321 L CA -0.812 54.065 54.840 0.062 0.000 0.828 321 L CB 0.225 42.307 42.059 0.038 0.000 1.106 321 L HN 0.010 nan 8.230 nan 0.000 0.467 322 A N 0.000 122.833 122.820 0.021 0.000 2.254 322 A HA 0.000 4.327 4.320 0.011 0.000 0.244 322 A CA 0.000 52.040 52.037 0.006 0.000 0.836 322 A CB 0.000 19.001 19.000 0.002 0.000 0.831 322 A HN 0.000 nan 8.150 nan 0.000 0.486