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 3gr6_1_G DATA FIRST_RESID 3 DATA SEQUENCE NLENKTYVIM GIANKRSIAF GVAKVLDQLG AKLVFTYRKE RSRKELEKLL DATA SEQUENCE EQLNQPEAHL YQIDVQSDEE VINGFEQIGK DVGNIDGVYH SIAFANMEDL DATA SEQUENCE RGRFSETSRE GFLLAQDISS YSLTIVAHEA KKLMPEGGSI VATTYLGGEF DATA SEQUENCE AVQNYNVMGV AKASLEANVK YLALDLGPDN IRVNAISAGP IRTLSAKGVG DATA SEQUENCE GFNTILKEIE ERAPLKRNVD QVEVGKTAAY LLSDLSSGVT GENIHVDSGF DATA SEQUENCE HAIK 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.537 175.510 0.045 0.000 1.280 3 N CA 0.000 53.076 53.050 0.044 0.000 0.885 3 N CB 0.000 38.510 38.487 0.038 0.000 1.341 4 L N 0.802 122.061 121.223 0.060 0.000 3.075 4 L HA 0.291 4.630 4.340 -0.002 0.000 0.274 4 L C -0.912 176.001 176.870 0.072 0.000 1.006 4 L CA -0.504 54.370 54.840 0.057 0.000 0.972 4 L CB 1.594 43.677 42.059 0.039 0.000 1.515 4 L HN 0.457 nan 8.230 nan 0.000 0.402 5 E N 0.271 120.501 120.200 0.050 0.000 2.569 5 E HA 0.256 4.605 4.350 -0.002 0.000 0.258 5 E C 0.149 176.761 176.600 0.020 0.000 1.390 5 E CA 0.574 56.998 56.400 0.040 0.000 1.049 5 E CB -0.024 29.693 29.700 0.028 0.000 1.009 5 E HN 0.610 nan 8.360 nan 0.000 0.580 6 N N -1.468 117.232 118.700 0.001 0.000 2.972 6 N HA -0.195 4.544 4.740 -0.002 0.000 0.225 6 N C -0.970 174.495 175.510 -0.074 0.000 0.883 6 N CA 0.943 53.977 53.050 -0.026 0.000 1.010 6 N CB -0.444 38.033 38.487 -0.017 0.000 1.052 6 N HN 0.279 nan 8.380 nan 0.000 0.598 7 K N 0.534 120.874 120.400 -0.099 0.000 2.156 7 K HA 0.472 4.791 4.320 -0.002 0.000 0.250 7 K C -0.785 175.583 176.600 -0.387 0.000 0.955 7 K CA -0.245 55.870 56.287 -0.287 0.000 0.855 7 K CB 1.788 34.104 32.500 -0.308 0.000 1.101 7 K HN -0.110 nan 8.250 nan 0.000 0.434 8 T N 2.168 116.400 114.554 -0.536 0.000 2.792 8 T HA 0.424 4.773 4.350 -0.002 0.000 0.280 8 T C -1.306 173.046 174.700 -0.580 0.000 0.990 8 T CA -0.582 61.285 62.100 -0.387 0.000 0.960 8 T CB 0.240 68.965 68.868 -0.238 0.000 0.939 8 T HN 0.269 nan 8.240 nan 0.000 0.439 9 Y N 0.933 121.202 120.300 -0.051 0.000 2.409 9 Y HA 0.526 5.075 4.550 -0.002 0.000 0.343 9 Y C -0.089 175.760 175.900 -0.085 0.000 0.973 9 Y CA -1.284 56.792 58.100 -0.040 0.000 1.064 9 Y CB 1.358 39.808 38.460 -0.017 0.000 1.207 9 Y HN 0.296 nan 8.280 nan 0.000 0.452 10 V N 5.256 125.237 119.914 0.112 0.000 2.385 10 V HA 0.271 4.390 4.120 -0.002 0.000 0.269 10 V C 0.035 176.175 176.094 0.077 0.000 1.043 10 V CA -0.512 61.802 62.300 0.023 0.000 0.906 10 V CB 0.310 32.157 31.823 0.040 0.000 0.995 10 V HN 0.577 nan 8.190 nan 0.000 0.467 11 I N 6.430 126.984 120.570 -0.027 0.000 2.307 11 I HA 0.387 4.555 4.170 -0.002 0.000 0.289 11 I C 0.013 176.234 176.117 0.173 0.000 1.021 11 I CA -0.065 61.302 61.300 0.112 0.000 1.224 11 I CB 1.008 39.050 38.000 0.069 0.000 1.376 11 I HN 0.447 nan 8.210 nan 0.000 0.470 12 M N 5.370 125.080 119.600 0.184 0.000 2.180 12 M HA 0.471 4.949 4.480 -0.002 0.000 0.350 12 M C 0.682 177.062 176.300 0.132 0.000 1.125 12 M CA -0.238 55.135 55.300 0.121 0.000 1.031 12 M CB 1.573 34.185 32.600 0.022 0.000 1.623 12 M HN 0.876 nan 8.290 nan 0.000 0.451 13 G N 3.295 112.184 108.800 0.149 0.000 2.155 13 G HA2 -0.105 3.854 3.960 -0.002 0.000 0.135 13 G HA3 -0.105 3.854 3.960 -0.002 0.000 0.135 13 G C -0.350 174.653 174.900 0.172 0.000 1.023 13 G CA -0.813 44.367 45.100 0.135 0.000 0.688 13 G HN 0.676 nan 8.290 nan 0.000 0.499 14 I N 1.198 121.893 120.570 0.208 0.000 2.352 14 I HA 0.440 4.609 4.170 -0.002 0.000 0.290 14 I C 1.503 177.677 176.117 0.095 0.000 1.036 14 I CA 0.188 61.591 61.300 0.171 0.000 1.336 14 I CB 1.459 39.578 38.000 0.199 0.000 1.407 14 I HN 0.173 nan 8.210 nan 0.000 0.497 15 A N 5.666 128.517 122.820 0.052 0.000 1.956 15 A HA 0.103 4.421 4.320 -0.002 0.000 0.212 15 A C 0.663 178.208 177.584 -0.065 0.000 1.188 15 A CA 1.093 53.133 52.037 0.005 0.000 0.675 15 A CB -0.126 18.883 19.000 0.015 0.000 0.845 15 A HN 0.884 nan 8.150 nan 0.000 0.455 16 N N -2.067 116.571 118.700 -0.104 0.000 3.427 16 N HA 0.026 4.765 4.740 -0.002 0.000 0.313 16 N C 0.031 175.363 175.510 -0.297 0.000 1.491 16 N CA 0.049 52.980 53.050 -0.199 0.000 0.870 16 N CB 0.007 38.412 38.487 -0.137 0.000 1.763 16 N HN -0.076 nan 8.380 nan 0.000 0.502 17 K N -0.224 119.982 120.400 -0.322 0.000 2.418 17 K HA 0.080 4.398 4.320 -0.002 0.000 0.195 17 K C 0.546 177.094 176.600 -0.087 0.000 1.035 17 K CA 0.544 56.576 56.287 -0.424 0.000 1.003 17 K CB 0.140 32.440 32.500 -0.333 0.000 0.793 17 K HN 0.677 nan 8.250 nan 0.000 0.494 18 R N 0.793 121.264 120.500 -0.047 0.000 2.334 18 R HA 0.195 4.534 4.340 -0.002 0.000 0.216 18 R C -0.386 175.953 176.300 0.065 0.000 0.905 18 R CA -0.175 55.944 56.100 0.031 0.000 1.064 18 R CB -0.060 30.250 30.300 0.016 0.000 1.046 18 R HN -0.108 nan 8.270 nan 0.000 0.508 19 S N 1.871 117.613 115.700 0.070 0.000 2.546 19 S HA 0.073 4.542 4.470 -0.002 0.000 0.290 19 S C 1.695 176.392 174.600 0.162 0.000 1.290 19 S CA -0.321 57.947 58.200 0.113 0.000 1.069 19 S CB 0.583 63.855 63.200 0.120 0.000 0.846 19 S HN 0.226 nan 8.310 nan 0.000 0.495 20 I N 2.412 123.065 120.570 0.138 0.000 2.181 20 I HA -0.352 3.817 4.170 -0.002 0.000 0.247 20 I C 2.504 178.685 176.117 0.106 0.000 1.081 20 I CA 1.795 63.173 61.300 0.130 0.000 1.340 20 I CB -0.585 37.511 38.000 0.161 0.000 1.036 20 I HN 0.788 nan 8.210 nan 0.000 0.417 21 A N -0.088 122.832 122.820 0.167 0.000 2.070 21 A HA -0.217 4.101 4.320 -0.002 0.000 0.220 21 A C 2.130 179.819 177.584 0.174 0.000 1.159 21 A CA 1.146 53.274 52.037 0.151 0.000 0.656 21 A CB -0.764 18.404 19.000 0.281 0.000 0.800 21 A HN 0.440 nan 8.150 nan 0.000 0.453 22 F N 0.894 120.877 119.950 0.055 0.000 2.206 22 F HA 0.068 4.593 4.527 -0.002 0.000 0.298 22 F C 2.328 178.135 175.800 0.013 0.000 1.090 22 F CA 1.059 59.083 58.000 0.040 0.000 1.323 22 F CB -0.696 38.313 39.000 0.016 0.000 1.028 22 F HN 0.226 nan 8.300 nan 0.000 0.492 23 G N -0.268 108.528 108.800 -0.006 0.000 2.418 23 G HA2 -0.214 3.744 3.960 -0.002 0.000 0.217 23 G HA3 -0.214 3.744 3.960 -0.002 0.000 0.217 23 G C 1.849 176.644 174.900 -0.175 0.000 1.158 23 G CA 1.166 46.205 45.100 -0.102 0.000 0.771 23 G HN 0.303 nan 8.290 nan 0.000 0.545 24 V N 1.628 121.423 119.914 -0.199 0.000 2.255 24 V HA -0.170 3.949 4.120 -0.002 0.000 0.247 24 V C 3.355 179.332 176.094 -0.195 0.000 1.051 24 V CA 2.136 64.264 62.300 -0.286 0.000 1.018 24 V CB -1.014 30.467 31.823 -0.570 0.000 0.641 24 V HN 0.504 nan 8.190 nan 0.000 0.445 25 A N -0.285 122.461 122.820 -0.124 0.000 1.881 25 A HA -0.389 3.929 4.320 -0.002 0.000 0.219 25 A C 2.248 179.753 177.584 -0.133 0.000 1.215 25 A CA 2.815 54.835 52.037 -0.029 0.000 0.648 25 A CB -0.717 18.329 19.000 0.078 0.000 0.832 25 A HN 0.513 nan 8.150 nan 0.000 0.455 26 K N -0.942 119.261 120.400 -0.328 0.000 2.044 26 K HA -0.124 4.194 4.320 -0.002 0.000 0.210 26 K C 1.887 178.397 176.600 -0.151 0.000 1.049 26 K CA 1.776 57.883 56.287 -0.299 0.000 0.927 26 K CB -0.450 31.819 32.500 -0.385 0.000 0.713 26 K HN 0.264 nan 8.250 nan 0.000 0.443 27 V N 1.263 121.094 119.914 -0.138 0.000 2.261 27 V HA -0.268 3.851 4.120 -0.002 0.000 0.246 27 V C 2.155 178.211 176.094 -0.063 0.000 1.047 27 V CA 1.851 64.097 62.300 -0.090 0.000 1.015 27 V CB -0.449 31.316 31.823 -0.097 0.000 0.642 27 V HN 0.317 nan 8.190 nan 0.000 0.446 28 L N 0.102 121.283 121.223 -0.071 0.000 2.131 28 L HA -0.208 4.130 4.340 -0.002 0.000 0.210 28 L C 2.302 179.189 176.870 0.027 0.000 1.092 28 L CA 2.081 56.906 54.840 -0.024 0.000 0.759 28 L CB -0.765 41.277 42.059 -0.028 0.000 0.903 28 L HN 0.459 nan 8.230 nan 0.000 0.435 29 D N -0.097 120.312 120.400 0.014 0.000 2.123 29 D HA -0.251 4.388 4.640 -0.002 0.000 0.200 29 D C 2.262 178.576 176.300 0.024 0.000 0.976 29 D CA 0.998 55.021 54.000 0.038 0.000 0.831 29 D CB 0.134 40.951 40.800 0.029 0.000 0.974 29 D HN 0.188 nan 8.370 nan 0.000 0.469 30 Q N -0.877 118.922 119.800 -0.000 0.000 2.226 30 Q HA -0.063 4.275 4.340 -0.002 0.000 0.204 30 Q C 1.354 177.362 176.000 0.013 0.000 0.975 30 Q CA 0.818 56.621 55.803 0.001 0.000 0.866 30 Q CB 0.023 28.752 28.738 -0.015 0.000 0.915 30 Q HN 0.258 nan 8.270 nan 0.000 0.440 31 L N -1.185 120.049 121.223 0.018 0.000 2.558 31 L HA 0.245 4.583 4.340 -0.002 0.000 0.225 31 L C 1.341 178.240 176.870 0.048 0.000 1.128 31 L CA 1.481 56.339 54.840 0.030 0.000 0.868 31 L CB 0.046 42.122 42.059 0.029 0.000 1.006 31 L HN 0.429 nan 8.230 nan 0.000 0.454 32 G N -1.563 107.268 108.800 0.052 0.000 2.179 32 G HA2 -0.177 3.782 3.960 -0.002 0.000 0.220 32 G HA3 -0.177 3.782 3.960 -0.002 0.000 0.220 32 G C 0.600 175.542 174.900 0.070 0.000 0.990 32 G CA 0.040 45.173 45.100 0.054 0.000 0.646 32 G HN 0.629 nan 8.290 nan 0.000 0.517 33 A N 0.067 122.949 122.820 0.103 0.000 2.483 33 A HA 0.585 4.904 4.320 -0.002 0.000 0.238 33 A C 0.615 178.255 177.584 0.095 0.000 1.070 33 A CA 1.071 53.188 52.037 0.133 0.000 0.770 33 A CB 0.342 19.515 19.000 0.288 0.000 1.008 33 A HN 0.915 nan 8.150 nan 0.000 0.497 34 K N 1.781 122.208 120.400 0.046 0.000 2.276 34 K HA 0.538 4.857 4.320 -0.002 0.000 0.283 34 K C -1.092 175.534 176.600 0.043 0.000 1.044 34 K CA -0.032 56.289 56.287 0.057 0.000 0.944 34 K CB 0.231 32.742 32.500 0.019 0.000 1.012 34 K HN 0.586 nan 8.250 nan 0.000 0.472 35 L N 3.860 125.129 121.223 0.076 0.000 2.342 35 L HA 0.591 4.929 4.340 -0.002 0.000 0.271 35 L C -0.910 175.871 176.870 -0.148 0.000 1.008 35 L CA -1.349 53.428 54.840 -0.105 0.000 0.818 35 L CB 2.078 43.999 42.059 -0.229 0.000 1.296 35 L HN 0.357 nan 8.230 nan 0.000 0.427 36 V N 1.680 121.378 119.914 -0.360 0.000 2.735 36 V HA 0.537 4.655 4.120 -0.002 0.000 0.310 36 V C -1.013 174.833 176.094 -0.413 0.000 1.061 36 V CA -0.514 61.700 62.300 -0.144 0.000 0.913 36 V CB 2.069 33.880 31.823 -0.020 0.000 1.005 36 V HN 0.398 nan 8.190 nan 0.000 0.428 37 F N 1.684 121.771 119.950 0.229 0.000 2.529 37 F HA 0.665 5.191 4.527 -0.003 0.000 0.320 37 F C 0.497 176.422 175.800 0.208 0.000 1.118 37 F CA -0.561 57.558 58.000 0.199 0.000 0.915 37 F CB 2.346 41.460 39.000 0.191 0.000 1.161 37 F HN 0.548 nan 8.300 nan 0.000 0.445 38 T N -0.027 114.710 114.554 0.304 0.000 2.952 38 T HA 0.825 5.174 4.350 -0.002 0.000 0.286 38 T C -1.075 173.768 174.700 0.238 0.000 1.024 38 T CA -0.567 61.626 62.100 0.154 0.000 1.029 38 T CB 1.935 70.798 68.868 -0.009 0.000 1.094 38 T HN 0.610 nan 8.240 nan 0.000 0.515 39 Y N -1.630 118.724 120.300 0.090 0.000 2.670 39 Y HA 0.672 5.220 4.550 -0.003 0.000 0.334 39 Y C 0.884 176.804 175.900 0.034 0.000 1.185 39 Y CA -1.472 56.662 58.100 0.057 0.000 1.053 39 Y CB 1.316 39.799 38.460 0.038 0.000 1.298 39 Y HN 0.658 nan 8.280 nan 0.000 0.459 40 R N 0.435 121.033 120.500 0.164 0.000 2.074 40 R HA 0.329 4.667 4.340 -0.002 0.000 0.218 40 R C -0.500 175.850 176.300 0.083 0.000 1.137 40 R CA 0.599 56.729 56.100 0.050 0.000 0.998 40 R CB 0.281 30.599 30.300 0.029 0.000 0.895 40 R HN 0.685 nan 8.270 nan 0.000 0.442 41 K N 0.692 121.210 120.400 0.197 0.000 2.345 41 K HA 0.049 4.368 4.320 -0.002 0.000 0.255 41 K C -0.142 176.609 176.600 0.253 0.000 0.934 41 K CA -0.265 56.114 56.287 0.152 0.000 0.801 41 K CB 2.110 34.652 32.500 0.069 0.000 1.137 41 K HN -0.020 nan 8.250 nan 0.000 0.424 42 E N 2.797 123.133 120.200 0.226 0.000 2.394 42 E HA -0.222 4.127 4.350 -0.002 0.000 0.202 42 E C 1.151 177.779 176.600 0.047 0.000 1.029 42 E CA 1.446 57.964 56.400 0.197 0.000 0.855 42 E CB 0.090 29.877 29.700 0.145 0.000 0.770 42 E HN 0.489 nan 8.360 nan 0.000 0.527 43 R N 0.216 120.730 120.500 0.023 0.000 2.363 43 R HA 0.115 4.454 4.340 -0.002 0.000 0.236 43 R C 0.387 176.647 176.300 -0.067 0.000 0.966 43 R CA 0.837 56.922 56.100 -0.025 0.000 1.100 43 R CB 0.072 30.363 30.300 -0.015 0.000 1.125 43 R HN 0.218 nan 8.270 nan 0.000 0.514 44 S N -0.858 114.773 115.700 -0.115 0.000 2.904 44 S HA 0.085 4.554 4.470 -0.002 0.000 0.260 44 S C 1.294 175.697 174.600 -0.329 0.000 1.000 44 S CA -0.568 57.539 58.200 -0.154 0.000 1.274 44 S CB 0.062 63.217 63.200 -0.075 0.000 1.196 44 S HN 0.343 nan 8.310 nan 0.000 0.678 45 R N 2.392 122.580 120.500 -0.519 0.000 2.174 45 R HA -0.072 4.266 4.340 -0.002 0.000 0.253 45 R C 1.606 177.665 176.300 -0.403 0.000 1.165 45 R CA 1.704 57.361 56.100 -0.738 0.000 0.984 45 R CB -0.127 29.812 30.300 -0.602 0.000 0.873 45 R HN 0.229 nan 8.270 nan 0.000 0.456 46 K N -0.213 120.031 120.400 -0.260 0.000 2.284 46 K HA 0.004 4.323 4.320 -0.002 0.000 0.198 46 K C 1.747 178.246 176.600 -0.167 0.000 1.048 46 K CA 0.264 56.440 56.287 -0.185 0.000 0.987 46 K CB 0.162 32.582 32.500 -0.134 0.000 0.800 46 K HN 0.254 nan 8.250 nan 0.000 0.486 47 E N 1.183 121.282 120.200 -0.168 0.000 2.097 47 E HA -0.214 4.135 4.350 -0.002 0.000 0.196 47 E C 1.937 178.420 176.600 -0.195 0.000 1.000 47 E CA 1.097 57.398 56.400 -0.164 0.000 0.804 47 E CB 0.008 29.614 29.700 -0.157 0.000 0.740 47 E HN 0.068 nan 8.360 nan 0.000 0.454 48 L N 1.568 122.656 121.223 -0.226 0.000 2.007 48 L HA -0.135 4.204 4.340 -0.002 0.000 0.205 48 L C 2.035 178.760 176.870 -0.240 0.000 1.073 48 L CA 1.756 56.448 54.840 -0.247 0.000 0.744 48 L CB -0.565 41.330 42.059 -0.273 0.000 0.898 48 L HN 0.037 nan 8.230 nan 0.000 0.435 49 E N -0.460 119.607 120.200 -0.223 0.000 2.086 49 E HA -0.340 4.009 4.350 -0.002 0.000 0.200 49 E C 2.108 178.620 176.600 -0.147 0.000 1.012 49 E CA 1.529 57.823 56.400 -0.177 0.000 0.812 49 E CB -0.327 29.284 29.700 -0.148 0.000 0.743 49 E HN 0.199 nan 8.360 nan 0.000 0.453 50 K N 1.459 121.775 120.400 -0.141 0.000 2.063 50 K HA -0.167 4.152 4.320 -0.002 0.000 0.208 50 K C 1.978 178.503 176.600 -0.124 0.000 1.048 50 K CA 0.969 57.185 56.287 -0.117 0.000 0.928 50 K CB -0.578 31.854 32.500 -0.113 0.000 0.713 50 K HN 0.124 nan 8.250 nan 0.000 0.442 51 L N 0.499 121.619 121.223 -0.173 0.000 2.275 51 L HA 0.047 4.385 4.340 -0.002 0.000 0.215 51 L C 1.344 178.156 176.870 -0.097 0.000 1.119 51 L CA 1.387 56.101 54.840 -0.211 0.000 0.790 51 L CB -0.187 41.649 42.059 -0.372 0.000 0.919 51 L HN 0.190 nan 8.230 nan 0.000 0.443 52 L N -0.112 121.048 121.223 -0.105 0.000 2.645 52 L HA 0.094 4.432 4.340 -0.002 0.000 0.234 52 L C 0.092 176.958 176.870 -0.006 0.000 1.165 52 L CA -0.120 54.680 54.840 -0.068 0.000 0.944 52 L CB -0.515 41.419 42.059 -0.208 0.000 1.149 52 L HN 0.273 nan 8.230 nan 0.000 0.446 53 E N 1.351 121.555 120.200 0.006 0.000 2.081 53 E HA 0.408 4.757 4.350 -0.002 0.000 0.281 53 E C -0.335 176.302 176.600 0.061 0.000 0.986 53 E CA -0.453 55.959 56.400 0.020 0.000 0.796 53 E CB 1.055 30.753 29.700 -0.004 0.000 1.085 53 E HN 0.118 nan 8.360 nan 0.000 0.398 54 Q N 1.567 121.407 119.800 0.067 0.000 0.361 54 Q HA -0.233 4.106 4.340 -0.002 0.000 0.241 54 Q C -0.934 175.087 176.000 0.036 0.000 1.096 54 Q CA 0.291 56.123 55.803 0.049 0.000 0.205 54 Q CB -0.297 28.483 28.738 0.069 0.000 5.642 54 Q HN 0.567 nan 8.270 nan 0.000 0.291 55 L N 0.928 122.176 121.223 0.042 0.000 2.858 55 L HA 0.393 4.731 4.340 -0.002 0.000 0.251 55 L C 0.237 177.139 176.870 0.052 0.000 1.149 55 L CA 0.322 55.185 54.840 0.039 0.000 0.955 55 L CB -0.727 41.351 42.059 0.032 0.000 1.289 55 L HN 0.377 nan 8.230 nan 0.000 0.542 56 N N 0.656 119.402 118.700 0.076 0.000 2.492 56 N HA 0.118 4.856 4.740 -0.002 0.000 0.262 56 N C 1.070 176.613 175.510 0.054 0.000 1.202 56 N CA 0.179 53.286 53.050 0.096 0.000 0.926 56 N CB 0.829 39.421 38.487 0.175 0.000 1.078 56 N HN 0.119 nan 8.380 nan 0.000 0.454 57 Q N 0.749 120.579 119.800 0.050 0.000 2.324 57 Q HA 0.298 4.637 4.340 -0.002 0.000 0.207 57 Q C -1.466 174.522 176.000 -0.020 0.000 0.928 57 Q CA 0.558 56.372 55.803 0.019 0.000 0.890 57 Q CB -1.093 27.662 28.738 0.028 0.000 1.001 57 Q HN 0.557 nan 8.270 nan 0.000 0.517 58 P HA 0.328 nan 4.420 nan 0.000 0.342 58 P C -0.094 176.966 177.300 -0.400 0.000 1.231 58 P CA -0.650 62.327 63.100 -0.205 0.000 0.801 58 P CB 1.165 32.749 31.700 -0.193 0.000 1.419 59 E N -0.860 118.940 120.200 -0.666 0.000 2.250 59 E HA 0.146 4.494 4.350 -0.002 0.000 0.192 59 E C 0.313 176.812 176.600 -0.168 0.000 0.986 59 E CA -0.033 56.151 56.400 -0.359 0.000 0.849 59 E CB -0.158 29.352 29.700 -0.316 0.000 0.797 59 E HN 0.470 nan 8.360 nan 0.000 0.482 60 A N 2.152 124.927 122.820 -0.074 0.000 2.906 60 A HA 0.067 4.385 4.320 -0.002 0.000 0.289 60 A C -0.852 176.830 177.584 0.163 0.000 1.675 60 A CA -0.185 51.836 52.037 -0.027 0.000 1.372 60 A CB -0.690 18.534 19.000 0.373 0.000 1.091 60 A HN 0.397 nan 8.150 nan 0.000 0.579 61 H N 0.024 119.172 119.070 0.131 0.000 2.673 61 H HA -0.149 4.405 4.556 -0.003 0.000 0.318 61 H C -1.050 174.312 175.328 0.058 0.000 0.998 61 H CA 0.437 56.539 56.048 0.091 0.000 1.045 61 H CB -1.285 28.616 29.762 0.231 0.000 1.623 61 H HN 0.388 nan 8.280 nan 0.000 0.359 62 L N 3.339 124.480 121.223 -0.136 0.000 2.287 62 L HA 0.399 4.737 4.340 -0.002 0.000 0.287 62 L C 0.066 176.814 176.870 -0.203 0.000 1.022 62 L CA -0.478 54.403 54.840 0.068 0.000 0.814 62 L CB 0.723 42.853 42.059 0.118 0.000 1.217 62 L HN 0.264 nan 8.230 nan 0.000 0.420 63 Y N 1.253 121.634 120.300 0.136 0.000 2.425 63 Y HA 0.433 4.982 4.550 -0.003 0.000 0.344 63 Y C 0.214 175.803 175.900 -0.519 0.000 0.969 63 Y CA -0.762 57.278 58.100 -0.099 0.000 1.052 63 Y CB 1.909 40.288 38.460 -0.135 0.000 1.215 63 Y HN 0.434 nan 8.280 nan 0.000 0.451 64 Q N 4.132 123.644 119.800 -0.479 0.000 2.349 64 Q HA 0.484 4.823 4.340 -0.002 0.000 0.254 64 Q C -1.392 174.411 176.000 -0.330 0.000 0.980 64 Q CA -0.115 55.212 55.803 -0.794 0.000 0.924 64 Q CB 0.507 28.971 28.738 -0.457 0.000 1.209 64 Q HN 0.743 nan 8.270 nan 0.000 0.445 65 I N 3.605 123.998 120.570 -0.296 0.000 2.503 65 I HA 0.143 4.311 4.170 -0.002 0.000 0.282 65 I C -0.763 175.306 176.117 -0.081 0.000 1.059 65 I CA -0.689 60.537 61.300 -0.123 0.000 1.081 65 I CB 1.798 39.751 38.000 -0.078 0.000 1.210 65 I HN 0.428 nan 8.210 nan 0.000 0.450 66 D N 6.062 126.435 120.400 -0.046 0.000 2.359 66 D HA 0.134 4.773 4.640 -0.002 0.000 0.230 66 D C 1.103 177.411 176.300 0.013 0.000 1.118 66 D CA -0.401 53.585 54.000 -0.023 0.000 0.844 66 D CB 1.899 42.683 40.800 -0.027 0.000 1.059 66 D HN 0.391 nan 8.370 nan 0.000 0.493 67 V N 1.957 121.888 119.914 0.028 0.000 3.241 67 V HA -0.157 3.962 4.120 -0.002 0.000 0.269 67 V C 1.737 177.886 176.094 0.092 0.000 1.151 67 V CA 1.034 63.376 62.300 0.070 0.000 1.158 67 V CB -0.740 31.134 31.823 0.084 0.000 0.764 67 V HN 0.493 nan 8.190 nan 0.000 0.508 68 Q N 1.145 120.982 119.800 0.063 0.000 2.224 68 Q HA -0.010 4.329 4.340 -0.002 0.000 0.203 68 Q C 1.414 177.453 176.000 0.065 0.000 0.970 68 Q CA 1.290 57.132 55.803 0.065 0.000 0.865 68 Q CB 0.074 28.827 28.738 0.025 0.000 0.922 68 Q HN 0.724 nan 8.270 nan 0.000 0.445 69 S N 0.319 116.052 115.700 0.055 0.000 2.499 69 S HA 0.057 4.526 4.470 -0.002 0.000 0.279 69 S C 0.239 174.882 174.600 0.072 0.000 1.219 69 S CA -0.806 57.424 58.200 0.051 0.000 1.062 69 S CB 1.038 64.258 63.200 0.033 0.000 0.978 69 S HN 0.053 nan 8.310 nan 0.000 0.489 70 D N 3.411 123.855 120.400 0.073 0.000 2.117 70 D HA -0.073 4.566 4.640 -0.002 0.000 0.198 70 D C 1.665 178.009 176.300 0.074 0.000 0.982 70 D CA 1.163 55.216 54.000 0.088 0.000 0.828 70 D CB -0.136 40.711 40.800 0.079 0.000 0.967 70 D HN 0.806 nan 8.370 nan 0.000 0.464 71 E N 1.311 121.545 120.200 0.056 0.000 2.038 71 E HA -0.189 4.160 4.350 -0.002 0.000 0.195 71 E C 1.826 178.457 176.600 0.052 0.000 1.000 71 E CA 1.335 57.764 56.400 0.048 0.000 0.803 71 E CB -0.025 29.697 29.700 0.035 0.000 0.750 71 E HN 0.284 nan 8.360 nan 0.000 0.448 72 E N -0.463 119.766 120.200 0.047 0.000 2.110 72 E HA -0.155 4.193 4.350 -0.002 0.000 0.193 72 E C 2.184 178.822 176.600 0.064 0.000 0.988 72 E CA 1.154 57.578 56.400 0.038 0.000 0.804 72 E CB -0.083 29.629 29.700 0.019 0.000 0.745 72 E HN 0.291 nan 8.360 nan 0.000 0.458 73 V N 0.885 120.860 119.914 0.101 0.000 2.323 73 V HA -0.209 3.910 4.120 -0.002 0.000 0.244 73 V C 1.965 178.194 176.094 0.225 0.000 1.041 73 V CA 1.378 63.789 62.300 0.185 0.000 1.025 73 V CB -0.227 31.707 31.823 0.184 0.000 0.656 73 V HN 0.177 nan 8.190 nan 0.000 0.451 74 I N 1.100 121.750 120.570 0.134 0.000 2.113 74 I HA -0.209 3.960 4.170 -0.002 0.000 0.238 74 I C 2.481 178.655 176.117 0.094 0.000 1.070 74 I CA 2.163 63.529 61.300 0.110 0.000 1.332 74 I CB -0.791 37.255 38.000 0.077 0.000 1.044 74 I HN 0.340 nan 8.210 nan 0.000 0.402 75 N N 1.171 119.909 118.700 0.064 0.000 2.149 75 N HA -0.130 4.609 4.740 -0.002 0.000 0.188 75 N C 1.844 177.361 175.510 0.012 0.000 1.019 75 N CA 1.536 54.609 53.050 0.038 0.000 0.857 75 N CB -0.820 37.687 38.487 0.033 0.000 0.997 75 N HN 0.480 nan 8.380 nan 0.000 0.426 76 G N 0.027 108.830 108.800 0.005 0.000 2.453 76 G HA2 -0.203 3.756 3.960 -0.002 0.000 0.215 76 G HA3 -0.203 3.756 3.960 -0.002 0.000 0.215 76 G C 1.331 176.065 174.900 -0.277 0.000 1.201 76 G CA 0.310 45.341 45.100 -0.115 0.000 0.784 76 G HN 0.218 nan 8.290 nan 0.000 0.545 77 F N 0.991 120.845 119.950 -0.159 0.000 2.171 77 F HA 0.027 4.552 4.527 -0.003 0.000 0.300 77 F C 2.616 178.312 175.800 -0.173 0.000 1.090 77 F CA 1.492 59.384 58.000 -0.180 0.000 1.293 77 F CB -0.100 38.829 39.000 -0.118 0.000 1.013 77 F HN 0.194 nan 8.300 nan 0.000 0.486 78 E N -0.020 120.201 120.200 0.035 0.000 2.033 78 E HA -0.339 4.010 4.350 -0.002 0.000 0.199 78 E C 2.230 178.795 176.600 -0.059 0.000 1.011 78 E CA 1.638 58.034 56.400 -0.006 0.000 0.815 78 E CB -0.167 29.539 29.700 0.010 0.000 0.755 78 E HN 0.250 nan 8.360 nan 0.000 0.451 79 Q N 0.697 120.442 119.800 -0.092 0.000 2.112 79 Q HA -0.164 4.175 4.340 -0.002 0.000 0.206 79 Q C 2.039 177.895 176.000 -0.240 0.000 0.987 79 Q CA 1.590 57.331 55.803 -0.103 0.000 0.858 79 Q CB -0.294 28.429 28.738 -0.025 0.000 0.905 79 Q HN 0.392 nan 8.270 nan 0.000 0.420 80 I N -0.735 119.508 120.570 -0.544 0.000 2.208 80 I HA -0.253 3.915 4.170 -0.002 0.000 0.245 80 I C 2.136 178.114 176.117 -0.233 0.000 1.097 80 I CA 1.295 62.249 61.300 -0.578 0.000 1.363 80 I CB -0.703 36.882 38.000 -0.693 0.000 1.051 80 I HN 0.371 nan 8.210 nan 0.000 0.413 81 G N 0.629 109.342 108.800 -0.146 0.000 2.408 81 G HA2 -0.193 3.766 3.960 -0.002 0.000 0.217 81 G HA3 -0.193 3.766 3.960 -0.002 0.000 0.217 81 G C 1.711 176.576 174.900 -0.060 0.000 1.150 81 G CA 0.456 45.508 45.100 -0.080 0.000 0.776 81 G HN 0.139 nan 8.290 nan 0.000 0.542 82 K N 1.013 121.385 120.400 -0.046 0.000 2.026 82 K HA -0.039 4.280 4.320 -0.002 0.000 0.208 82 K C 2.083 178.682 176.600 -0.003 0.000 1.048 82 K CA 1.263 57.540 56.287 -0.016 0.000 0.929 82 K CB -0.480 32.021 32.500 0.003 0.000 0.713 82 K HN 0.214 nan 8.250 nan 0.000 0.439 83 D N -0.452 119.954 120.400 0.010 0.000 2.137 83 D HA -0.084 4.555 4.640 -0.002 0.000 0.202 83 D C 1.681 177.979 176.300 -0.003 0.000 0.970 83 D CA 1.244 55.280 54.000 0.060 0.000 0.837 83 D CB 0.247 41.167 40.800 0.199 0.000 0.981 83 D HN 0.169 nan 8.370 nan 0.000 0.475 84 V N -3.515 116.355 119.914 -0.074 0.000 3.502 84 V HA 0.579 4.698 4.120 -0.002 0.000 0.288 84 V C 0.966 176.993 176.094 -0.112 0.000 1.461 84 V CA 0.898 63.109 62.300 -0.149 0.000 1.029 84 V CB 0.390 32.023 31.823 -0.317 0.000 0.843 84 V HN 0.257 nan 8.190 nan 0.000 0.438 85 G N 2.444 111.194 108.800 -0.083 0.000 2.488 85 G HA2 -0.230 3.729 3.960 -0.002 0.000 0.237 85 G HA3 -0.230 3.729 3.960 -0.002 0.000 0.237 85 G C -0.356 174.498 174.900 -0.076 0.000 1.209 85 G CA 0.167 45.226 45.100 -0.068 0.000 0.929 85 G HN 1.359 nan 8.290 nan 0.000 0.578 86 N N -0.405 118.252 118.700 -0.072 0.000 2.518 86 N HA 0.786 5.525 4.740 -0.002 0.000 0.284 86 N C -0.530 174.926 175.510 -0.090 0.000 1.230 86 N CA -0.716 52.293 53.050 -0.070 0.000 0.941 86 N CB 1.635 40.089 38.487 -0.055 0.000 1.219 86 N HN 0.827 nan 8.380 nan 0.000 0.560 87 I N -1.192 119.329 120.570 -0.082 0.000 2.957 87 I HA 0.292 4.461 4.170 -0.002 0.000 0.310 87 I C 0.137 176.182 176.117 -0.120 0.000 1.063 87 I CA -0.559 60.676 61.300 -0.108 0.000 1.033 87 I CB 2.135 40.105 38.000 -0.050 0.000 1.230 87 I HN 0.580 nan 8.210 nan 0.000 0.447 88 D N 2.159 122.434 120.400 -0.207 0.000 2.417 88 D HA 0.300 4.939 4.640 -0.002 0.000 0.207 88 D C 0.250 176.598 176.300 0.080 0.000 1.075 88 D CA 0.403 54.301 54.000 -0.170 0.000 0.851 88 D CB 1.269 41.807 40.800 -0.437 0.000 0.976 88 D HN 0.649 nan 8.370 nan 0.000 0.505 89 G N 0.030 108.929 108.800 0.164 0.000 2.355 89 G HA2 0.371 4.330 3.960 -0.002 0.000 0.296 89 G HA3 0.371 4.330 3.960 -0.002 0.000 0.296 89 G C -1.840 173.235 174.900 0.291 0.000 1.507 89 G CA -0.556 44.736 45.100 0.321 0.000 0.823 89 G HN -0.060 nan 8.290 nan 0.000 0.569 90 V N 0.217 120.259 119.914 0.213 0.000 2.841 90 V HA 0.569 4.687 4.120 -0.002 0.000 0.310 90 V C -1.407 174.792 176.094 0.176 0.000 1.090 90 V CA -0.844 61.580 62.300 0.206 0.000 0.930 90 V CB 2.039 33.970 31.823 0.180 0.000 1.014 90 V HN 0.815 nan 8.190 nan 0.000 0.425 91 Y N 4.086 124.450 120.300 0.107 0.000 2.342 91 Y HA 0.506 5.054 4.550 -0.003 0.000 0.338 91 Y C -0.042 175.946 175.900 0.147 0.000 0.965 91 Y CA -0.276 57.881 58.100 0.095 0.000 1.159 91 Y CB 0.593 39.082 38.460 0.047 0.000 1.157 91 Y HN 0.764 nan 8.280 nan 0.000 0.486 92 H N 4.144 122.924 119.070 -0.483 0.000 2.476 92 H HA 0.416 4.970 4.556 -0.003 0.000 0.328 92 H C -0.974 174.212 175.328 -0.237 0.000 1.073 92 H CA -0.109 55.812 56.048 -0.211 0.000 1.229 92 H CB 1.903 31.569 29.762 -0.159 0.000 1.432 92 H HN 0.650 nan 8.280 nan 0.000 0.477 93 S N 5.953 121.611 115.700 -0.070 0.000 2.646 93 S HA 0.305 4.774 4.470 -0.002 0.000 0.217 93 S C -0.912 173.717 174.600 0.047 0.000 0.836 93 S CA -0.358 57.913 58.200 0.120 0.000 1.094 93 S CB -0.492 62.901 63.200 0.322 0.000 1.557 93 S HN 0.552 nan 8.310 nan 0.000 0.449 94 I N 2.173 122.700 120.570 -0.071 0.000 2.509 94 I HA 0.866 5.035 4.170 -0.002 0.000 0.293 94 I C -0.111 176.092 176.117 0.142 0.000 1.020 94 I CA -0.389 60.898 61.300 -0.022 0.000 1.088 94 I CB 1.996 39.880 38.000 -0.193 0.000 1.267 94 I HN 0.345 nan 8.210 nan 0.000 0.430 95 A N 5.119 128.033 122.820 0.155 0.000 2.608 95 A HA 0.862 5.181 4.320 -0.002 0.000 0.292 95 A C -1.926 175.794 177.584 0.226 0.000 1.066 95 A CA -0.448 51.693 52.037 0.173 0.000 0.676 95 A CB 1.609 20.689 19.000 0.134 0.000 1.277 95 A HN 0.572 nan 8.150 nan 0.000 0.413 96 F N -0.184 119.778 119.950 0.021 0.000 2.672 96 F HA 0.722 5.248 4.527 -0.002 0.000 0.311 96 F C -0.528 175.263 175.800 -0.014 0.000 1.113 96 F CA 0.492 58.496 58.000 0.008 0.000 0.996 96 F CB 1.519 40.529 39.000 0.018 0.000 1.286 96 F HN 1.508 nan 8.300 nan 0.000 0.441 97 A N 3.588 125.831 122.820 -0.962 0.000 2.594 97 A HA 0.621 4.939 4.320 -0.002 0.000 0.291 97 A C -1.491 175.493 177.584 -1.000 0.000 1.105 97 A CA -1.030 50.584 52.037 -0.704 0.000 0.694 97 A CB 1.369 20.152 19.000 -0.361 0.000 1.291 97 A HN 0.684 nan 8.150 nan 0.000 0.410 98 N N 1.396 119.850 118.700 -0.410 0.000 2.518 98 N HA 0.051 4.790 4.740 -0.002 0.000 0.266 98 N C 1.283 176.684 175.510 -0.181 0.000 1.196 98 N CA -0.289 52.630 53.050 -0.217 0.000 0.947 98 N CB 1.082 39.564 38.487 -0.008 0.000 1.098 98 N HN 0.797 nan 8.380 nan 0.000 0.450 99 M N 2.167 121.696 119.600 -0.118 0.000 2.082 99 M HA -0.220 4.259 4.480 -0.002 0.000 0.258 99 M C 1.589 177.873 176.300 -0.027 0.000 1.069 99 M CA 1.852 57.114 55.300 -0.063 0.000 1.102 99 M CB -0.199 32.391 32.600 -0.016 0.000 1.336 99 M HN 0.560 nan 8.290 nan 0.000 0.404 100 E N -0.506 119.691 120.200 -0.005 0.000 2.204 100 E HA -0.201 4.148 4.350 -0.002 0.000 0.194 100 E C 1.325 177.934 176.600 0.016 0.000 0.989 100 E CA 1.283 57.690 56.400 0.012 0.000 0.824 100 E CB -0.856 28.856 29.700 0.021 0.000 0.756 100 E HN 0.534 nan 8.360 nan 0.000 0.477 101 D N 1.524 121.928 120.400 0.007 0.000 2.097 101 D HA -0.064 4.574 4.640 -0.002 0.000 0.197 101 D C 2.187 178.509 176.300 0.037 0.000 0.984 101 D CA 0.955 54.972 54.000 0.027 0.000 0.826 101 D CB -0.186 40.626 40.800 0.020 0.000 0.973 101 D HN 0.242 nan 8.370 nan 0.000 0.460 102 L N 0.288 121.508 121.223 -0.006 0.000 2.622 102 L HA 0.014 4.352 4.340 -0.002 0.000 0.233 102 L C 2.404 179.301 176.870 0.044 0.000 1.156 102 L CA 0.352 55.197 54.840 0.009 0.000 0.866 102 L CB -0.167 41.869 42.059 -0.039 0.000 0.980 102 L HN -0.100 nan 8.230 nan 0.000 0.448 103 R N 0.894 121.418 120.500 0.040 0.000 2.041 103 R HA 0.186 4.525 4.340 -0.002 0.000 0.221 103 R C 0.430 176.764 176.300 0.056 0.000 1.196 103 R CA 1.007 57.133 56.100 0.044 0.000 0.969 103 R CB -0.053 30.265 30.300 0.030 0.000 0.858 103 R HN 0.330 nan 8.270 nan 0.000 0.444 104 G N 2.182 111.016 108.800 0.056 0.000 3.436 104 G HA2 -0.166 3.793 3.960 -0.002 0.000 0.685 104 G HA3 -0.166 3.793 3.960 -0.002 0.000 0.685 104 G C -0.814 174.140 174.900 0.089 0.000 1.039 104 G CA -0.587 44.551 45.100 0.062 0.000 0.879 104 G HN 0.199 nan 8.290 nan 0.000 0.478 105 R N 2.021 122.570 120.500 0.081 0.000 2.316 105 R HA 0.255 4.594 4.340 -0.002 0.000 0.314 105 R C 1.515 177.897 176.300 0.137 0.000 1.069 105 R CA -0.331 55.831 56.100 0.104 0.000 0.959 105 R CB 0.357 30.696 30.300 0.066 0.000 0.987 105 R HN 0.618 nan 8.270 nan 0.000 0.446 106 F N 2.867 122.850 119.950 0.055 0.000 2.115 106 F HA -0.340 4.185 4.527 -0.002 0.000 0.300 106 F C 2.253 178.093 175.800 0.066 0.000 1.092 106 F CA 2.248 60.287 58.000 0.066 0.000 1.245 106 F CB 0.135 39.182 39.000 0.078 0.000 0.995 106 F HN 0.574 nan 8.300 nan 0.000 0.481 107 S N -0.721 114.886 115.700 -0.155 0.000 2.474 107 S HA -0.182 4.287 4.470 -0.002 0.000 0.235 107 S C 1.457 175.937 174.600 -0.200 0.000 0.997 107 S CA 1.289 59.342 58.200 -0.244 0.000 0.949 107 S CB -0.598 62.559 63.200 -0.071 0.000 0.766 107 S HN 0.650 nan 8.310 nan 0.000 0.517 108 E N 1.130 121.256 120.200 -0.122 0.000 2.478 108 E HA 0.088 4.437 4.350 -0.002 0.000 0.194 108 E C -0.055 176.499 176.600 -0.076 0.000 1.045 108 E CA 0.020 56.376 56.400 -0.074 0.000 0.868 108 E CB 0.015 29.702 29.700 -0.022 0.000 0.885 108 E HN 0.432 nan 8.360 nan 0.000 0.505 109 T N 1.584 116.065 114.554 -0.122 0.000 2.939 109 T HA 0.016 4.364 4.350 -0.002 0.000 0.319 109 T C 0.386 175.066 174.700 -0.033 0.000 1.082 109 T CA 0.065 62.136 62.100 -0.050 0.000 1.133 109 T CB 0.793 69.636 68.868 -0.042 0.000 1.019 109 T HN 0.120 nan 8.240 nan 0.000 0.548 110 S N 2.301 118.016 115.700 0.026 0.000 2.654 110 S HA 0.397 4.865 4.470 -0.002 0.000 0.283 110 S C 1.203 175.836 174.600 0.056 0.000 1.180 110 S CA -1.113 57.099 58.200 0.020 0.000 1.021 110 S CB 1.574 64.789 63.200 0.025 0.000 1.018 110 S HN 0.754 nan 8.310 nan 0.000 0.532 111 R N 0.950 121.460 120.500 0.016 0.000 2.091 111 R HA -0.127 4.211 4.340 -0.002 0.000 0.238 111 R C 1.871 178.228 176.300 0.095 0.000 1.136 111 R CA 1.978 58.088 56.100 0.017 0.000 0.959 111 R CB -0.328 29.957 30.300 -0.025 0.000 0.856 111 R HN 0.888 nan 8.270 nan 0.000 0.437 112 E N -0.663 119.584 120.200 0.078 0.000 2.072 112 E HA -0.086 4.263 4.350 -0.002 0.000 0.190 112 E C 1.989 178.660 176.600 0.119 0.000 0.982 112 E CA 1.313 57.767 56.400 0.090 0.000 0.803 112 E CB -0.709 29.028 29.700 0.061 0.000 0.755 112 E HN 0.499 nan 8.360 nan 0.000 0.453 113 G N 0.781 109.651 108.800 0.117 0.000 2.408 113 G HA2 -0.255 3.704 3.960 -0.002 0.000 0.217 113 G HA3 -0.255 3.704 3.960 -0.002 0.000 0.217 113 G C 1.432 176.415 174.900 0.140 0.000 1.150 113 G CA 0.592 45.761 45.100 0.115 0.000 0.776 113 G HN 0.260 nan 8.290 nan 0.000 0.542 114 F N 0.452 120.425 119.950 0.038 0.000 2.065 114 F HA -0.112 4.414 4.527 -0.002 0.000 0.298 114 F C 2.309 178.142 175.800 0.055 0.000 1.112 114 F CA 1.194 59.227 58.000 0.055 0.000 1.212 114 F CB 0.013 39.039 39.000 0.044 0.000 0.975 114 F HN 0.059 nan 8.300 nan 0.000 0.476 115 L N -0.461 120.950 121.223 0.313 0.000 2.179 115 L HA -0.066 4.273 4.340 -0.002 0.000 0.208 115 L C 2.177 179.118 176.870 0.118 0.000 1.096 115 L CA 1.096 56.075 54.840 0.231 0.000 0.779 115 L CB -1.395 40.779 42.059 0.191 0.000 0.922 115 L HN 0.272 nan 8.230 nan 0.000 0.443 116 L N 0.052 121.344 121.223 0.115 0.000 2.012 116 L HA -0.191 4.148 4.340 -0.002 0.000 0.210 116 L C 2.548 179.487 176.870 0.116 0.000 1.073 116 L CA 2.149 57.063 54.840 0.123 0.000 0.748 116 L CB -0.837 41.319 42.059 0.163 0.000 0.891 116 L HN 0.209 nan 8.230 nan 0.000 0.431 117 A N -1.174 121.672 122.820 0.044 0.000 1.892 117 A HA -0.264 4.054 4.320 -0.002 0.000 0.218 117 A C 2.180 179.745 177.584 -0.032 0.000 1.188 117 A CA 1.869 53.891 52.037 -0.026 0.000 0.631 117 A CB -0.659 18.246 19.000 -0.158 0.000 0.822 117 A HN 0.631 nan 8.150 nan 0.000 0.447 118 Q N -0.265 119.492 119.800 -0.072 0.000 2.002 118 Q HA -0.224 4.114 4.340 -0.002 0.000 0.204 118 Q C 1.867 177.915 176.000 0.080 0.000 0.988 118 Q CA 1.910 57.702 55.803 -0.019 0.000 0.843 118 Q CB -0.796 27.943 28.738 0.002 0.000 0.908 118 Q HN 0.741 nan 8.270 nan 0.000 0.420 119 D N 0.314 120.775 120.400 0.101 0.000 2.137 119 D HA -0.173 4.466 4.640 -0.002 0.000 0.189 119 D C 1.964 178.371 176.300 0.178 0.000 0.998 119 D CA 1.513 55.601 54.000 0.147 0.000 0.839 119 D CB -0.317 40.547 40.800 0.106 0.000 0.962 119 D HN 0.224 nan 8.370 nan 0.000 0.446 120 I N -0.247 120.415 120.570 0.154 0.000 2.286 120 I HA -0.170 3.999 4.170 -0.002 0.000 0.245 120 I C 2.206 178.429 176.117 0.176 0.000 1.104 120 I CA 0.998 62.398 61.300 0.166 0.000 1.397 120 I CB -0.065 38.050 38.000 0.191 0.000 1.072 120 I HN -0.042 nan 8.210 nan 0.000 0.417 121 S N -1.230 114.555 115.700 0.141 0.000 2.528 121 S HA 0.039 4.507 4.470 -0.002 0.000 0.219 121 S C 1.754 176.408 174.600 0.090 0.000 0.985 121 S CA 0.705 58.982 58.200 0.129 0.000 0.914 121 S CB 0.407 63.649 63.200 0.070 0.000 0.776 121 S HN 0.388 nan 8.310 nan 0.000 0.526 122 S N -0.495 115.254 115.700 0.082 0.000 3.313 122 S HA 0.183 4.651 4.470 -0.002 0.000 0.247 122 S C 1.368 175.990 174.600 0.037 0.000 1.058 122 S CA -0.355 57.867 58.200 0.037 0.000 0.794 122 S CB -0.649 62.573 63.200 0.037 0.000 0.842 122 S HN 0.406 nan 8.310 nan 0.000 0.526 123 Y N 3.469 123.776 120.300 0.011 0.000 2.256 123 Y HA -0.130 4.419 4.550 -0.002 0.000 0.288 123 Y C 2.493 178.409 175.900 0.027 0.000 1.155 123 Y CA 2.172 60.278 58.100 0.009 0.000 1.203 123 Y CB -0.580 37.890 38.460 0.016 0.000 0.980 123 Y HN 0.468 nan 8.280 nan 0.000 0.530 124 S N -0.349 115.348 115.700 -0.005 0.000 2.400 124 S HA -0.248 4.221 4.470 -0.002 0.000 0.232 124 S C 1.959 176.525 174.600 -0.056 0.000 1.025 124 S CA 1.397 59.604 58.200 0.011 0.000 0.993 124 S CB -1.081 62.250 63.200 0.218 0.000 0.808 124 S HN 0.475 nan 8.310 nan 0.000 0.478 125 L N 2.393 123.509 121.223 -0.179 0.000 2.093 125 L HA -0.025 4.313 4.340 -0.002 0.000 0.208 125 L C 2.385 179.099 176.870 -0.260 0.000 1.085 125 L CA 2.062 56.722 54.840 -0.300 0.000 0.755 125 L CB -1.335 40.441 42.059 -0.471 0.000 0.904 125 L HN 0.368 nan 8.230 nan 0.000 0.435 126 T N 0.493 114.832 114.554 -0.359 0.000 2.595 126 T HA -0.231 4.118 4.350 -0.002 0.000 0.264 126 T C 1.835 176.320 174.700 -0.359 0.000 1.058 126 T CA 2.376 64.243 62.100 -0.389 0.000 1.166 126 T CB -0.685 67.909 68.868 -0.457 0.000 0.863 126 T HN 0.414 nan 8.240 nan 0.000 0.415 127 I N 1.381 121.644 120.570 -0.512 0.000 2.208 127 I HA -0.112 4.056 4.170 -0.002 0.000 0.245 127 I C 2.497 178.507 176.117 -0.177 0.000 1.097 127 I CA 0.856 62.016 61.300 -0.233 0.000 1.363 127 I CB -1.401 36.523 38.000 -0.127 0.000 1.051 127 I HN 0.023 nan 8.210 nan 0.000 0.413 128 V N 1.279 121.073 119.914 -0.199 0.000 2.407 128 V HA -0.270 3.849 4.120 -0.002 0.000 0.248 128 V C 2.812 178.682 176.094 -0.374 0.000 1.055 128 V CA 2.005 64.132 62.300 -0.289 0.000 1.049 128 V CB -1.168 30.626 31.823 -0.049 0.000 0.662 128 V HN 0.590 nan 8.190 nan 0.000 0.455 129 A N -0.799 121.889 122.820 -0.221 0.000 1.929 129 A HA -0.232 4.087 4.320 -0.002 0.000 0.216 129 A C 2.075 179.562 177.584 -0.162 0.000 1.176 129 A CA 1.870 53.800 52.037 -0.179 0.000 0.628 129 A CB -0.727 18.201 19.000 -0.120 0.000 0.816 129 A HN 0.709 nan 8.150 nan 0.000 0.444 130 H N 0.151 119.091 119.070 -0.216 0.000 2.321 130 H HA -0.089 4.465 4.556 -0.002 0.000 0.300 130 H C 1.956 177.162 175.328 -0.203 0.000 1.087 130 H CA 2.011 57.957 56.048 -0.169 0.000 1.319 130 H CB 0.110 29.797 29.762 -0.125 0.000 1.379 130 H HN 0.389 nan 8.280 nan 0.000 0.501 131 E N 0.368 120.369 120.200 -0.332 0.000 2.047 131 E HA -0.105 4.244 4.350 -0.002 0.000 0.191 131 E C 2.487 178.781 176.600 -0.509 0.000 0.987 131 E CA 0.950 57.095 56.400 -0.426 0.000 0.799 131 E CB -0.753 28.716 29.700 -0.383 0.000 0.752 131 E HN 0.596 nan 8.360 nan 0.000 0.449 132 A N 2.058 124.448 122.820 -0.716 0.000 1.908 132 A HA -0.241 4.077 4.320 -0.002 0.000 0.218 132 A C 2.162 179.619 177.584 -0.213 0.000 1.181 132 A CA 1.967 53.737 52.037 -0.444 0.000 0.627 132 A CB -0.557 18.218 19.000 -0.375 0.000 0.818 132 A HN 0.194 nan 8.150 nan 0.000 0.445 133 K N 0.006 120.274 120.400 -0.220 0.000 2.107 133 K HA -0.278 4.041 4.320 -0.002 0.000 0.211 133 K C 1.918 178.428 176.600 -0.150 0.000 1.049 133 K CA 2.139 58.329 56.287 -0.162 0.000 0.927 133 K CB -0.224 32.170 32.500 -0.176 0.000 0.714 133 K HN 0.463 nan 8.250 nan 0.000 0.452 134 K N 0.193 120.478 120.400 -0.192 0.000 2.218 134 K HA -0.101 4.218 4.320 -0.002 0.000 0.205 134 K C 1.616 178.163 176.600 -0.088 0.000 1.046 134 K CA 1.143 57.344 56.287 -0.143 0.000 0.933 134 K CB 0.023 32.434 32.500 -0.149 0.000 0.728 134 K HN 0.235 nan 8.250 nan 0.000 0.454 135 L N 0.116 121.295 121.223 -0.073 0.000 2.667 135 L HA 0.198 4.537 4.340 -0.002 0.000 0.232 135 L C 0.355 177.195 176.870 -0.049 0.000 1.138 135 L CA -0.034 54.779 54.840 -0.045 0.000 0.921 135 L CB 0.203 42.258 42.059 -0.006 0.000 1.180 135 L HN 0.148 nan 8.230 nan 0.000 0.487 136 M N 0.628 120.192 119.600 -0.059 0.000 3.074 136 M HA 0.237 4.715 4.480 -0.002 0.000 0.252 136 M C -1.718 174.553 176.300 -0.048 0.000 1.181 136 M CA -1.165 54.104 55.300 -0.051 0.000 0.771 136 M CB 0.747 33.320 32.600 -0.045 0.000 1.375 136 M HN -0.199 nan 8.290 nan 0.000 0.512 137 P HA -0.103 nan 4.420 nan 0.000 0.226 137 P C 0.416 177.697 177.300 -0.033 0.000 1.153 137 P CA 1.254 64.330 63.100 -0.040 0.000 0.777 137 P CB 0.221 31.899 31.700 -0.037 0.000 0.794 138 E N -0.193 119.988 120.200 -0.032 0.000 2.474 138 E HA 0.290 4.638 4.350 -0.002 0.000 0.195 138 E C 1.198 177.784 176.600 -0.024 0.000 1.039 138 E CA 0.324 56.709 56.400 -0.026 0.000 0.881 138 E CB 0.155 29.840 29.700 -0.026 0.000 0.970 138 E HN 0.240 nan 8.360 nan 0.000 0.486 139 G N -0.097 108.687 108.800 -0.026 0.000 2.663 139 G HA2 0.121 4.079 3.960 -0.002 0.000 0.686 139 G HA3 0.121 4.079 3.960 -0.002 0.000 0.686 139 G C 0.010 174.900 174.900 -0.015 0.000 1.288 139 G CA -0.524 44.563 45.100 -0.022 0.000 0.836 139 G HN 0.504 nan 8.290 nan 0.000 0.584 140 G N -1.419 107.377 108.800 -0.006 0.000 2.588 140 G HA2 0.862 4.820 3.960 -0.002 0.000 0.281 140 G HA3 0.862 4.820 3.960 -0.002 0.000 0.281 140 G C -0.738 174.178 174.900 0.026 0.000 1.223 140 G CA 0.929 46.041 45.100 0.020 0.000 0.871 140 G HN 2.020 nan 8.290 nan 0.000 0.492 141 S N -0.708 115.028 115.700 0.061 0.000 2.571 141 S HA 0.702 5.170 4.470 -0.002 0.000 0.284 141 S C -1.135 173.492 174.600 0.045 0.000 1.128 141 S CA -0.566 57.656 58.200 0.037 0.000 0.970 141 S CB 0.842 64.062 63.200 0.033 0.000 1.039 141 S HN 0.506 nan 8.310 nan 0.000 0.485 142 I N 4.140 124.713 120.570 0.005 0.000 2.404 142 I HA 0.532 4.701 4.170 -0.002 0.000 0.293 142 I C -0.844 175.250 176.117 -0.038 0.000 0.992 142 I CA -0.850 60.446 61.300 -0.007 0.000 1.149 142 I CB 1.993 39.971 38.000 -0.035 0.000 1.315 142 I HN 0.283 nan 8.210 nan 0.000 0.446 143 V N 5.290 125.166 119.914 -0.062 0.000 2.540 143 V HA 0.764 4.883 4.120 -0.002 0.000 0.302 143 V C 0.099 175.990 176.094 -0.338 0.000 1.035 143 V CA -0.505 61.714 62.300 -0.134 0.000 0.873 143 V CB 1.569 33.394 31.823 0.004 0.000 0.992 143 V HN 0.841 nan 8.190 nan 0.000 0.428 144 A N 3.210 125.881 122.820 -0.249 0.000 2.322 144 A HA 0.932 5.250 4.320 -0.002 0.000 0.327 144 A C -0.089 177.415 177.584 -0.134 0.000 1.134 144 A CA -0.601 51.294 52.037 -0.237 0.000 0.831 144 A CB 1.524 20.383 19.000 -0.236 0.000 1.288 144 A HN 0.730 nan 8.150 nan 0.000 0.472 145 T N 0.893 115.430 114.554 -0.029 0.000 2.792 145 T HA 0.635 4.984 4.350 -0.002 0.000 0.280 145 T C -0.089 174.681 174.700 0.117 0.000 0.990 145 T CA -0.297 61.858 62.100 0.091 0.000 0.960 145 T CB 1.422 70.405 68.868 0.192 0.000 0.939 145 T HN 0.807 nan 8.240 nan 0.000 0.439 146 T N 1.212 115.843 114.554 0.128 0.000 2.693 146 T HA 0.710 5.059 4.350 -0.002 0.000 0.278 146 T C -2.052 172.812 174.700 0.274 0.000 0.994 146 T CA -0.542 61.660 62.100 0.170 0.000 1.033 146 T CB 1.355 70.275 68.868 0.087 0.000 1.342 146 T HN 0.512 nan 8.240 nan 0.000 0.538 147 Y N 0.594 120.962 120.300 0.114 0.000 2.562 147 Y HA 0.493 5.041 4.550 -0.002 0.000 0.345 147 Y C 0.397 176.359 175.900 0.104 0.000 1.045 147 Y CA -1.286 56.864 58.100 0.084 0.000 1.028 147 Y CB 1.244 39.715 38.460 0.018 0.000 1.297 147 Y HN 0.525 nan 8.280 nan 0.000 0.463 148 L N 3.509 124.308 121.223 -0.707 0.000 2.064 148 L HA -0.112 4.226 4.340 -0.002 0.000 0.216 148 L C 2.137 178.859 176.870 -0.246 0.000 1.077 148 L CA 2.731 57.320 54.840 -0.419 0.000 0.766 148 L CB -1.021 40.801 42.059 -0.395 0.000 0.890 148 L HN 1.036 nan 8.230 nan 0.000 0.435 149 G N -1.775 106.768 108.800 -0.428 0.000 2.601 149 G HA2 -0.181 3.778 3.960 -0.002 0.000 0.214 149 G HA3 -0.181 3.778 3.960 -0.002 0.000 0.214 149 G C 1.380 176.426 174.900 0.243 0.000 1.132 149 G CA 0.657 45.810 45.100 0.088 0.000 0.761 149 G HN 0.602 nan 8.290 nan 0.000 0.550 150 G N -0.261 108.631 108.800 0.154 0.000 2.744 150 G HA2 0.142 4.100 3.960 -0.002 0.000 0.211 150 G HA3 0.142 4.100 3.960 -0.002 0.000 0.211 150 G C 1.401 176.283 174.900 -0.030 0.000 1.146 150 G CA 0.384 45.540 45.100 0.093 0.000 0.787 150 G HN 0.535 nan 8.290 nan 0.000 0.534 151 E N -1.222 118.918 120.200 -0.101 0.000 2.340 151 E HA 0.237 4.586 4.350 -0.002 0.000 0.198 151 E C -0.669 175.479 176.600 -0.753 0.000 0.961 151 E CA 0.041 56.195 56.400 -0.410 0.000 0.905 151 E CB 0.614 30.040 29.700 -0.458 0.000 0.884 151 E HN 0.341 nan 8.360 nan 0.000 0.491 152 F N 0.113 120.056 119.950 -0.012 0.000 2.591 152 F HA 0.447 4.973 4.527 -0.002 0.000 0.309 152 F C -0.445 175.355 175.800 -0.000 0.000 1.098 152 F CA -1.378 56.610 58.000 -0.019 0.000 0.937 152 F CB 1.401 40.372 39.000 -0.047 0.000 1.250 152 F HN -0.237 nan 8.300 nan 0.000 0.447 153 A N 2.710 125.641 122.820 0.186 0.000 2.473 153 A HA 0.535 4.854 4.320 -0.002 0.000 0.282 153 A C -0.515 177.153 177.584 0.139 0.000 1.163 153 A CA -0.112 51.996 52.037 0.119 0.000 0.827 153 A CB -0.406 18.638 19.000 0.072 0.000 1.098 153 A HN 0.546 nan 8.150 nan 0.000 0.515 154 V N 3.660 123.668 119.914 0.156 0.000 2.630 154 V HA 0.144 4.263 4.120 -0.002 0.000 0.305 154 V C 1.015 177.207 176.094 0.164 0.000 1.046 154 V CA -0.457 61.933 62.300 0.150 0.000 0.934 154 V CB 1.804 33.711 31.823 0.140 0.000 1.003 154 V HN 1.050 nan 8.190 nan 0.000 0.451 155 Q N 2.455 122.334 119.800 0.132 0.000 2.096 155 Q HA -0.188 4.151 4.340 -0.002 0.000 0.208 155 Q C 0.739 176.821 176.000 0.137 0.000 0.993 155 Q CA 2.285 58.159 55.803 0.118 0.000 0.862 155 Q CB -0.300 28.491 28.738 0.089 0.000 0.915 155 Q HN 0.798 nan 8.270 nan 0.000 0.416 156 N N -1.519 117.284 118.700 0.172 0.000 2.497 156 N HA 0.145 4.883 4.740 -0.002 0.000 0.284 156 N C -0.603 175.053 175.510 0.243 0.000 1.459 156 N CA -0.064 53.089 53.050 0.172 0.000 0.899 156 N CB 0.523 39.096 38.487 0.143 0.000 1.316 156 N HN 0.073 nan 8.380 nan 0.000 0.500 157 Y N 1.045 121.391 120.300 0.078 0.000 2.558 157 Y HA 0.200 4.749 4.550 -0.002 0.000 0.273 157 Y C 0.945 176.861 175.900 0.026 0.000 1.100 157 Y CA 0.322 58.466 58.100 0.073 0.000 1.276 157 Y CB 0.310 38.855 38.460 0.142 0.000 1.196 157 Y HN -0.005 nan 8.280 nan 0.000 0.527 158 N N -0.411 118.311 118.700 0.037 0.000 1.156 158 N HA -0.349 4.389 4.740 -0.002 0.000 0.125 158 N C 1.394 176.785 175.510 -0.198 0.000 0.726 158 N CA 1.837 54.853 53.050 -0.058 0.000 0.887 158 N CB -1.526 37.039 38.487 0.130 0.000 1.163 158 N HN 0.262 nan 8.380 nan 0.000 0.564 159 V N 0.874 120.776 119.914 -0.021 0.000 2.453 159 V HA -0.234 3.885 4.120 -0.002 0.000 0.252 159 V C 2.566 178.490 176.094 -0.283 0.000 1.068 159 V CA 2.877 65.140 62.300 -0.062 0.000 1.070 159 V CB -0.419 31.428 31.823 0.039 0.000 0.664 159 V HN 0.526 nan 8.190 nan 0.000 0.461 160 M N 0.844 120.193 119.600 -0.418 0.000 2.213 160 M HA 0.055 4.534 4.480 -0.002 0.000 0.263 160 M C 1.937 177.921 176.300 -0.527 0.000 1.062 160 M CA 1.995 56.946 55.300 -0.581 0.000 1.105 160 M CB -1.117 30.902 32.600 -0.968 0.000 1.385 160 M HN 0.350 nan 8.290 nan 0.000 0.417 161 G N -0.951 107.574 108.800 -0.458 0.000 2.446 161 G HA2 -0.179 3.780 3.960 -0.002 0.000 0.217 161 G HA3 -0.179 3.780 3.960 -0.002 0.000 0.217 161 G C 1.370 176.238 174.900 -0.053 0.000 1.168 161 G CA 1.292 46.401 45.100 0.015 0.000 0.771 161 G HN 0.410 nan 8.290 nan 0.000 0.551 162 V N 1.270 121.083 119.914 -0.168 0.000 2.548 162 V HA 0.002 4.121 4.120 -0.002 0.000 0.249 162 V C 3.229 179.240 176.094 -0.137 0.000 1.055 162 V CA 1.715 63.936 62.300 -0.132 0.000 1.065 162 V CB -0.567 31.185 31.823 -0.119 0.000 0.681 162 V HN 0.472 nan 8.190 nan 0.000 0.462 163 A N -0.382 122.321 122.820 -0.195 0.000 1.969 163 A HA -0.127 4.192 4.320 -0.002 0.000 0.218 163 A C 2.239 179.796 177.584 -0.045 0.000 1.169 163 A CA 1.272 53.223 52.037 -0.144 0.000 0.635 163 A CB -0.283 18.615 19.000 -0.170 0.000 0.810 163 A HN 0.365 nan 8.150 nan 0.000 0.445 164 K N 0.005 120.404 120.400 -0.002 0.000 2.167 164 K HA 0.142 4.460 4.320 -0.002 0.000 0.203 164 K C 2.149 178.777 176.600 0.047 0.000 1.052 164 K CA 1.199 57.530 56.287 0.073 0.000 0.956 164 K CB -0.825 31.800 32.500 0.208 0.000 0.735 164 K HN 0.420 nan 8.250 nan 0.000 0.451 165 A N 0.746 123.583 122.820 0.029 0.000 1.898 165 A HA -0.139 4.179 4.320 -0.002 0.000 0.216 165 A C 2.453 180.047 177.584 0.018 0.000 1.181 165 A CA 2.030 54.075 52.037 0.013 0.000 0.620 165 A CB -0.719 18.281 19.000 -0.000 0.000 0.819 165 A HN 0.289 nan 8.150 nan 0.000 0.442 166 S N -0.477 115.232 115.700 0.015 0.000 2.359 166 S HA -0.210 4.259 4.470 -0.002 0.000 0.223 166 S C 1.975 176.588 174.600 0.021 0.000 1.039 166 S CA 1.838 60.052 58.200 0.024 0.000 1.042 166 S CB -0.510 62.696 63.200 0.010 0.000 0.915 166 S HN 0.584 nan 8.310 nan 0.000 0.439 167 L N 1.706 122.932 121.223 0.005 0.000 2.042 167 L HA -0.056 4.282 4.340 -0.002 0.000 0.210 167 L C 2.161 179.020 176.870 -0.018 0.000 1.076 167 L CA 2.117 56.946 54.840 -0.019 0.000 0.749 167 L CB -0.774 41.270 42.059 -0.024 0.000 0.893 167 L HN 0.376 nan 8.230 nan 0.000 0.432 168 E N -0.443 119.756 120.200 -0.002 0.000 2.106 168 E HA -0.171 4.177 4.350 -0.002 0.000 0.192 168 E C 2.152 178.754 176.600 0.005 0.000 0.984 168 E CA 1.027 57.421 56.400 -0.010 0.000 0.806 168 E CB -0.278 29.414 29.700 -0.013 0.000 0.750 168 E HN 0.686 nan 8.360 nan 0.000 0.458 169 A N 1.566 124.409 122.820 0.039 0.000 1.929 169 A HA -0.173 4.145 4.320 -0.002 0.000 0.216 169 A C 1.987 179.666 177.584 0.158 0.000 1.176 169 A CA 0.975 53.072 52.037 0.100 0.000 0.628 169 A CB -0.459 18.629 19.000 0.147 0.000 0.816 169 A HN 0.129 nan 8.150 nan 0.000 0.444 170 N N 0.653 119.412 118.700 0.098 0.000 2.069 170 N HA -0.182 4.556 4.740 -0.002 0.000 0.196 170 N C 1.713 177.248 175.510 0.043 0.000 1.024 170 N CA 1.996 55.084 53.050 0.064 0.000 0.869 170 N CB -0.458 38.020 38.487 -0.014 0.000 1.035 170 N HN 0.213 nan 8.380 nan 0.000 0.434 171 V N 1.266 121.177 119.914 -0.006 0.000 2.261 171 V HA -0.221 3.897 4.120 -0.002 0.000 0.246 171 V C 2.417 178.494 176.094 -0.028 0.000 1.047 171 V CA 1.684 63.963 62.300 -0.036 0.000 1.015 171 V CB -0.398 31.390 31.823 -0.058 0.000 0.642 171 V HN 0.359 nan 8.190 nan 0.000 0.446 172 K N -1.076 119.300 120.400 -0.041 0.000 2.009 172 K HA -0.222 4.097 4.320 -0.002 0.000 0.210 172 K C 2.155 178.669 176.600 -0.142 0.000 1.049 172 K CA 2.225 58.445 56.287 -0.111 0.000 0.929 172 K CB -0.437 31.962 32.500 -0.168 0.000 0.714 172 K HN 0.456 nan 8.250 nan 0.000 0.440 173 Y N 1.133 121.416 120.300 -0.028 0.000 2.165 173 Y HA -0.190 4.359 4.550 -0.002 0.000 0.286 173 Y C 2.094 177.976 175.900 -0.030 0.000 1.155 173 Y CA 1.159 59.245 58.100 -0.024 0.000 1.164 173 Y CB -0.297 38.153 38.460 -0.018 0.000 0.978 173 Y HN 0.006 nan 8.280 nan 0.000 0.513 174 L N -1.171 120.112 121.223 0.099 0.000 2.093 174 L HA -0.223 4.116 4.340 -0.002 0.000 0.208 174 L C 2.618 179.492 176.870 0.007 0.000 1.085 174 L CA 1.035 55.894 54.840 0.033 0.000 0.755 174 L CB -0.735 41.316 42.059 -0.013 0.000 0.904 174 L HN 0.220 nan 8.230 nan 0.000 0.435 175 A N -0.235 122.576 122.820 -0.015 0.000 1.930 175 A HA -0.188 4.131 4.320 -0.002 0.000 0.217 175 A C 2.170 179.737 177.584 -0.029 0.000 1.175 175 A CA 1.388 53.406 52.037 -0.032 0.000 0.627 175 A CB -0.514 18.457 19.000 -0.048 0.000 0.815 175 A HN 0.308 nan 8.150 nan 0.000 0.443 176 L N 0.306 121.510 121.223 -0.032 0.000 1.988 176 L HA -0.134 4.205 4.340 -0.002 0.000 0.207 176 L C 2.036 178.911 176.870 0.008 0.000 1.071 176 L CA 2.780 57.606 54.840 -0.023 0.000 0.744 176 L CB -0.731 41.301 42.059 -0.046 0.000 0.893 176 L HN 0.442 nan 8.230 nan 0.000 0.433 177 D N -0.832 119.590 120.400 0.036 0.000 2.133 177 D HA -0.215 4.424 4.640 -0.002 0.000 0.195 177 D C 1.773 178.084 176.300 0.017 0.000 0.997 177 D CA 1.594 55.616 54.000 0.037 0.000 0.840 177 D CB 0.001 40.832 40.800 0.051 0.000 0.947 177 D HN 0.273 nan 8.370 nan 0.000 0.452 178 L N -0.552 120.675 121.223 0.006 0.000 2.616 178 L HA 0.370 4.709 4.340 -0.002 0.000 0.229 178 L C 2.257 179.120 176.870 -0.012 0.000 1.110 178 L CA 0.506 55.343 54.840 -0.005 0.000 0.884 178 L CB -0.178 41.873 42.059 -0.013 0.000 1.115 178 L HN 0.117 nan 8.230 nan 0.000 0.481 179 G N 0.627 109.420 108.800 -0.013 0.000 2.432 179 G HA2 -0.165 3.794 3.960 -0.002 0.000 0.219 179 G HA3 -0.165 3.794 3.960 -0.002 0.000 0.219 179 G C -0.530 174.362 174.900 -0.014 0.000 1.135 179 G CA 0.460 45.550 45.100 -0.017 0.000 0.767 179 G HN 0.321 nan 8.290 nan 0.000 0.550 180 P HA 0.008 nan 4.420 nan 0.000 0.220 180 P C 1.006 178.300 177.300 -0.011 0.000 1.148 180 P CA 0.912 64.007 63.100 -0.008 0.000 0.803 180 P CB 0.149 31.847 31.700 -0.004 0.000 0.782 181 D N -1.530 118.863 120.400 -0.013 0.000 2.363 181 D HA -0.037 4.601 4.640 -0.002 0.000 0.226 181 D C 0.394 176.682 176.300 -0.020 0.000 1.020 181 D CA 0.390 54.379 54.000 -0.017 0.000 0.892 181 D CB -0.683 40.105 40.800 -0.021 0.000 0.900 181 D HN 0.032 nan 8.370 nan 0.000 0.531 182 N N 0.217 118.906 118.700 -0.018 0.000 2.776 182 N HA -0.190 4.549 4.740 -0.002 0.000 0.249 182 N C -1.033 174.465 175.510 -0.020 0.000 1.111 182 N CA 0.307 53.346 53.050 -0.018 0.000 0.711 182 N CB -1.536 36.941 38.487 -0.017 0.000 1.065 182 N HN 0.266 nan 8.380 nan 0.000 0.556 183 I N 0.910 121.467 120.570 -0.022 0.000 2.362 183 I HA 0.321 4.489 4.170 -0.002 0.000 0.289 183 I C 0.707 176.808 176.117 -0.026 0.000 0.994 183 I CA -0.600 60.686 61.300 -0.023 0.000 1.158 183 I CB 1.458 39.441 38.000 -0.029 0.000 1.315 183 I HN -0.079 nan 8.210 nan 0.000 0.451 184 R N 4.595 125.078 120.500 -0.027 0.000 2.428 184 R HA 0.715 5.053 4.340 -0.002 0.000 0.294 184 R C -1.081 175.197 176.300 -0.037 0.000 1.000 184 R CA -0.747 55.332 56.100 -0.035 0.000 0.960 184 R CB 2.511 32.784 30.300 -0.044 0.000 1.076 184 R HN 0.428 nan 8.270 nan 0.000 0.475 185 V N 3.983 123.871 119.914 -0.042 0.000 2.569 185 V HA 0.499 4.618 4.120 -0.002 0.000 0.301 185 V C -1.494 174.570 176.094 -0.051 0.000 1.044 185 V CA -0.537 61.734 62.300 -0.048 0.000 0.874 185 V CB 1.755 33.545 31.823 -0.054 0.000 1.002 185 V HN 0.802 nan 8.190 nan 0.000 0.424 186 N N 4.091 122.760 118.700 -0.052 0.000 2.525 186 N HA 0.854 5.592 4.740 -0.002 0.000 0.270 186 N C -0.863 174.616 175.510 -0.051 0.000 1.321 186 N CA -0.161 52.864 53.050 -0.043 0.000 0.797 186 N CB 2.468 40.940 38.487 -0.025 0.000 1.529 186 N HN 0.962 nan 8.380 nan 0.000 0.491 187 A N 0.593 123.384 122.820 -0.049 0.000 2.384 187 A HA 0.798 5.117 4.320 -0.002 0.000 0.312 187 A C -0.764 176.801 177.584 -0.032 0.000 1.113 187 A CA -0.569 51.437 52.037 -0.052 0.000 0.779 187 A CB 0.900 19.861 19.000 -0.066 0.000 1.307 187 A HN 0.584 nan 8.150 nan 0.000 0.436 188 I N 1.314 121.886 120.570 0.003 0.000 2.382 188 I HA 0.225 4.394 4.170 -0.002 0.000 0.286 188 I C 0.417 176.536 176.117 0.003 0.000 1.002 188 I CA -0.274 61.039 61.300 0.021 0.000 1.135 188 I CB 1.931 40.005 38.000 0.124 0.000 1.288 188 I HN 0.539 nan 8.210 nan 0.000 0.448 189 S N 5.867 121.500 115.700 -0.111 0.000 2.423 189 S HA 0.478 4.947 4.470 -0.002 0.000 0.302 189 S C 0.268 174.932 174.600 0.106 0.000 1.143 189 S CA -0.629 57.544 58.200 -0.045 0.000 1.080 189 S CB -0.071 62.972 63.200 -0.261 0.000 1.081 189 S HN 0.632 nan 8.310 nan 0.000 0.522 190 A N 4.539 127.474 122.820 0.192 0.000 2.354 190 A HA 0.653 4.972 4.320 -0.002 0.000 0.269 190 A C 0.979 178.737 177.584 0.290 0.000 1.109 190 A CA -0.169 51.995 52.037 0.212 0.000 0.800 190 A CB 0.127 19.248 19.000 0.201 0.000 1.045 190 A HN 0.921 nan 8.150 nan 0.000 0.489 191 G N 1.534 110.471 108.800 0.229 0.000 2.699 191 G HA2 0.447 4.406 3.960 -0.002 0.000 0.246 191 G HA3 0.447 4.406 3.960 -0.002 0.000 0.246 191 G C -2.432 172.576 174.900 0.181 0.000 1.219 191 G CA -0.910 44.318 45.100 0.214 0.000 0.866 191 G HN 0.595 nan 8.290 nan 0.000 0.572 192 P HA 0.205 nan 4.420 nan 0.000 0.264 192 P C -0.521 176.848 177.300 0.116 0.000 1.193 192 P CA 0.477 63.574 63.100 -0.006 0.000 0.763 192 P CB 0.638 32.102 31.700 -0.393 0.000 0.810 193 I N 2.438 123.193 120.570 0.309 0.000 2.619 193 I HA 0.334 4.502 4.170 -0.002 0.000 0.292 193 I C 0.638 176.928 176.117 0.288 0.000 1.100 193 I CA -1.100 60.356 61.300 0.260 0.000 1.043 193 I CB 2.520 40.607 38.000 0.144 0.000 1.239 193 I HN 0.076 nan 8.210 nan 0.000 0.420 194 R N 3.688 124.318 120.500 0.218 0.000 2.413 194 R HA 0.218 4.557 4.340 -0.002 0.000 0.333 194 R C -0.263 175.996 176.300 -0.068 0.000 1.074 194 R CA 0.315 56.421 56.100 0.011 0.000 0.982 194 R CB 0.083 30.430 30.300 0.078 0.000 0.981 194 R HN 0.773 nan 8.270 nan 0.000 0.452 195 T N -1.135 113.316 114.554 -0.171 0.000 2.864 195 T HA 0.235 4.584 4.350 -0.002 0.000 0.289 195 T C 1.149 175.769 174.700 -0.133 0.000 1.082 195 T CA -1.054 60.986 62.100 -0.100 0.000 1.009 195 T CB 1.021 69.862 68.868 -0.046 0.000 1.234 195 T HN 0.387 nan 8.240 nan 0.000 0.526 196 L N 0.579 121.757 121.223 -0.074 0.000 2.043 196 L HA -0.128 4.210 4.340 -0.002 0.000 0.212 196 L C 2.667 179.494 176.870 -0.072 0.000 1.075 196 L CA 1.668 56.469 54.840 -0.064 0.000 0.752 196 L CB -0.474 41.568 42.059 -0.028 0.000 0.891 196 L HN 0.821 nan 8.230 nan 0.000 0.432 197 S N -0.785 114.881 115.700 -0.056 0.000 2.436 197 S HA -0.012 4.456 4.470 -0.002 0.000 0.228 197 S C 2.026 176.557 174.600 -0.115 0.000 1.014 197 S CA 0.714 58.890 58.200 -0.041 0.000 0.950 197 S CB -0.014 63.194 63.200 0.015 0.000 0.784 197 S HN 0.555 nan 8.310 nan 0.000 0.504 198 A N 2.698 125.382 122.820 -0.226 0.000 2.042 198 A HA -0.216 4.103 4.320 -0.002 0.000 0.222 198 A C 1.928 179.268 177.584 -0.407 0.000 1.167 198 A CA 1.427 53.178 52.037 -0.476 0.000 0.649 198 A CB -0.472 17.881 19.000 -1.080 0.000 0.809 198 A HN 0.484 nan 8.150 nan 0.000 0.457 199 K N -0.624 119.620 120.400 -0.260 0.000 2.281 199 K HA -0.127 4.192 4.320 -0.002 0.000 0.203 199 K C 1.709 178.256 176.600 -0.088 0.000 1.046 199 K CA 1.237 57.427 56.287 -0.161 0.000 0.938 199 K CB -0.635 31.804 32.500 -0.101 0.000 0.737 199 K HN 0.456 nan 8.250 nan 0.000 0.458 200 G N 1.442 110.195 108.800 -0.078 0.000 2.920 200 G HA2 0.067 4.026 3.960 -0.002 0.000 0.208 200 G HA3 0.067 4.026 3.960 -0.002 0.000 0.208 200 G C 0.319 175.221 174.900 0.003 0.000 1.159 200 G CA -0.199 44.875 45.100 -0.044 0.000 0.784 200 G HN 0.058 nan 8.290 nan 0.000 0.535 201 V N 1.511 121.442 119.914 0.028 0.000 2.311 201 V HA 0.561 4.680 4.120 -0.002 0.000 0.275 201 V C 1.003 177.198 176.094 0.168 0.000 1.022 201 V CA -0.955 61.432 62.300 0.144 0.000 0.830 201 V CB 0.732 32.702 31.823 0.245 0.000 1.012 201 V HN 0.191 nan 8.190 nan 0.000 0.452 202 G N 2.985 111.867 108.800 0.137 0.000 2.491 202 G HA2 0.434 4.392 3.960 -0.002 0.000 0.238 202 G HA3 0.434 4.392 3.960 -0.002 0.000 0.238 202 G C 0.984 175.966 174.900 0.136 0.000 1.277 202 G CA 0.387 45.557 45.100 0.116 0.000 0.851 202 G HN 1.784 nan 8.290 nan 0.000 0.573 203 G N 0.759 109.628 108.800 0.116 0.000 2.295 203 G HA2 -0.299 3.660 3.960 -0.002 0.000 0.287 203 G HA3 -0.299 3.660 3.960 -0.002 0.000 0.287 203 G C 0.685 175.645 174.900 0.100 0.000 1.055 203 G CA 0.707 45.862 45.100 0.091 0.000 0.922 203 G HN 0.737 nan 8.290 nan 0.000 0.503 204 F N 0.694 120.640 119.950 -0.006 0.000 2.206 204 F HA -0.003 4.523 4.527 -0.002 0.000 0.298 204 F C 2.284 178.069 175.800 -0.026 0.000 1.090 204 F CA 1.697 59.684 58.000 -0.021 0.000 1.323 204 F CB -0.001 38.984 39.000 -0.025 0.000 1.028 204 F HN 0.268 nan 8.300 nan 0.000 0.492 205 N N -0.176 118.594 118.700 0.117 0.000 2.094 205 N HA -0.170 4.568 4.740 -0.002 0.000 0.191 205 N C 1.763 177.241 175.510 -0.054 0.000 1.023 205 N CA 2.128 55.197 53.050 0.033 0.000 0.857 205 N CB -0.952 37.565 38.487 0.050 0.000 1.013 205 N HN 0.253 nan 8.380 nan 0.000 0.426 206 T N 2.373 116.897 114.554 -0.050 0.000 2.904 206 T HA 0.010 4.359 4.350 -0.002 0.000 0.267 206 T C 1.958 176.582 174.700 -0.127 0.000 1.059 206 T CA 0.706 62.767 62.100 -0.065 0.000 1.137 206 T CB -0.102 68.749 68.868 -0.028 0.000 0.879 206 T HN 0.387 nan 8.240 nan 0.000 0.467 207 I N -0.188 120.257 120.570 -0.209 0.000 2.353 207 I HA -0.006 4.162 4.170 -0.002 0.000 0.248 207 I C 2.067 177.954 176.117 -0.382 0.000 1.119 207 I CA 1.384 62.499 61.300 -0.307 0.000 1.417 207 I CB -1.002 36.800 38.000 -0.331 0.000 1.078 207 I HN 0.189 nan 8.210 nan 0.000 0.421 208 L N 1.459 122.447 121.223 -0.391 0.000 2.083 208 L HA -0.173 4.165 4.340 -0.002 0.000 0.209 208 L C 2.703 179.459 176.870 -0.189 0.000 1.083 208 L CA 1.596 56.263 54.840 -0.288 0.000 0.752 208 L CB -0.683 41.250 42.059 -0.210 0.000 0.899 208 L HN 0.276 nan 8.230 nan 0.000 0.433 209 K N 0.941 121.251 120.400 -0.150 0.000 2.076 209 K HA -0.200 4.119 4.320 -0.002 0.000 0.204 209 K C 1.912 178.447 176.600 -0.107 0.000 1.051 209 K CA 1.582 57.810 56.287 -0.099 0.000 0.949 209 K CB -0.258 32.204 32.500 -0.063 0.000 0.726 209 K HN 0.254 nan 8.250 nan 0.000 0.443 210 E N 0.140 120.262 120.200 -0.130 0.000 2.136 210 E HA -0.221 4.127 4.350 -0.002 0.000 0.202 210 E C 1.738 178.223 176.600 -0.191 0.000 1.019 210 E CA 1.833 58.154 56.400 -0.132 0.000 0.819 210 E CB -0.099 29.519 29.700 -0.136 0.000 0.739 210 E HN 0.319 nan 8.360 nan 0.000 0.458 211 I N 1.040 121.413 120.570 -0.329 0.000 2.226 211 I HA -0.207 3.962 4.170 -0.002 0.000 0.245 211 I C 2.264 178.303 176.117 -0.129 0.000 1.100 211 I CA 1.452 62.553 61.300 -0.332 0.000 1.374 211 I CB -1.244 36.547 38.000 -0.347 0.000 1.057 211 I HN 0.246 nan 8.210 nan 0.000 0.413 212 E N 0.759 120.895 120.200 -0.107 0.000 2.058 212 E HA -0.220 4.128 4.350 -0.002 0.000 0.194 212 E C 2.078 178.660 176.600 -0.031 0.000 0.997 212 E CA 1.401 57.767 56.400 -0.056 0.000 0.801 212 E CB -0.015 29.655 29.700 -0.050 0.000 0.746 212 E HN 0.529 nan 8.360 nan 0.000 0.450 213 E N -0.112 120.070 120.200 -0.030 0.000 2.150 213 E HA -0.128 4.221 4.350 -0.002 0.000 0.193 213 E C 1.995 178.603 176.600 0.013 0.000 0.985 213 E CA 0.714 57.108 56.400 -0.009 0.000 0.814 213 E CB 0.096 29.790 29.700 -0.010 0.000 0.752 213 E HN 0.167 nan 8.360 nan 0.000 0.466 214 R N 0.128 120.652 120.500 0.039 0.000 2.276 214 R HA 0.248 4.587 4.340 -0.002 0.000 0.195 214 R C 0.765 177.148 176.300 0.139 0.000 0.908 214 R CA 0.261 56.420 56.100 0.099 0.000 1.083 214 R CB 0.334 30.739 30.300 0.175 0.000 1.182 214 R HN -0.056 nan 8.270 nan 0.000 0.608 215 A N 2.735 125.665 122.820 0.183 0.000 2.561 215 A HA 0.093 4.412 4.320 -0.002 0.000 0.234 215 A C -1.695 175.929 177.584 0.067 0.000 1.055 215 A CA -0.869 51.280 52.037 0.187 0.000 0.756 215 A CB -0.006 19.077 19.000 0.138 0.000 0.986 215 A HN -0.033 nan 8.150 nan 0.000 0.505 216 P HA -0.229 nan 4.420 nan 0.000 0.218 216 P C 1.311 178.618 177.300 0.011 0.000 1.165 216 P CA 1.274 64.376 63.100 0.003 0.000 0.922 216 P CB -0.026 31.666 31.700 -0.014 0.000 0.794 217 L N -1.645 119.591 121.223 0.022 0.000 2.265 217 L HA -0.082 4.256 4.340 -0.002 0.000 0.215 217 L C 0.928 177.804 176.870 0.010 0.000 1.117 217 L CA 1.585 56.435 54.840 0.017 0.000 0.782 217 L CB -1.244 40.830 42.059 0.024 0.000 0.914 217 L HN 0.069 nan 8.230 nan 0.000 0.441 218 K N 0.483 120.889 120.400 0.010 0.000 3.167 218 K HA -0.199 4.119 4.320 -0.002 0.000 0.272 218 K C -0.212 176.384 176.600 -0.008 0.000 1.137 218 K CA 0.625 56.912 56.287 -0.000 0.000 0.800 218 K CB -1.768 30.732 32.500 -0.001 0.000 1.253 218 K HN 0.656 nan 8.250 nan 0.000 0.497 219 R N -1.678 118.817 120.500 -0.009 0.000 2.634 219 R HA 0.411 4.750 4.340 -0.002 0.000 0.263 219 R C -0.968 175.321 176.300 -0.018 0.000 1.060 219 R CA -1.034 55.058 56.100 -0.013 0.000 0.898 219 R CB 0.541 30.840 30.300 -0.002 0.000 1.253 219 R HN -0.067 nan 8.270 nan 0.000 0.461 220 N N 0.199 118.882 118.700 -0.028 0.000 2.444 220 N HA 0.265 5.004 4.740 -0.002 0.000 0.255 220 N C 0.109 175.623 175.510 0.006 0.000 1.255 220 N CA -0.257 52.776 53.050 -0.027 0.000 0.933 220 N CB 1.041 39.507 38.487 -0.035 0.000 1.143 220 N HN 0.477 nan 8.380 nan 0.000 0.453 221 V N -1.586 118.341 119.914 0.022 0.000 3.134 221 V HA 0.542 4.661 4.120 -0.002 0.000 0.313 221 V C -0.111 176.010 176.094 0.046 0.000 1.069 221 V CA -0.753 61.572 62.300 0.040 0.000 1.048 221 V CB 1.492 33.351 31.823 0.061 0.000 1.119 221 V HN 0.774 nan 8.190 nan 0.000 0.461 222 D N 0.854 121.281 120.400 0.045 0.000 2.467 222 D HA 0.336 4.974 4.640 -0.002 0.000 0.245 222 D C 0.606 176.936 176.300 0.051 0.000 1.038 222 D CA -0.737 53.293 54.000 0.050 0.000 1.038 222 D CB 1.587 42.412 40.800 0.042 0.000 1.278 222 D HN 0.440 nan 8.370 nan 0.000 0.564 223 Q N -0.506 119.328 119.800 0.057 0.000 2.135 223 Q HA -0.100 4.239 4.340 -0.002 0.000 0.204 223 Q C 1.931 177.940 176.000 0.014 0.000 0.981 223 Q CA 2.039 57.872 55.803 0.051 0.000 0.856 223 Q CB -0.442 28.341 28.738 0.074 0.000 0.902 223 Q HN 0.499 nan 8.270 nan 0.000 0.425 224 V N -0.771 119.147 119.914 0.007 0.000 2.667 224 V HA -0.200 3.919 4.120 -0.002 0.000 0.252 224 V C 1.690 177.775 176.094 -0.015 0.000 1.065 224 V CA 1.670 63.957 62.300 -0.021 0.000 1.083 224 V CB -0.151 31.656 31.823 -0.027 0.000 0.692 224 V HN 0.315 nan 8.190 nan 0.000 0.468 225 E N 0.116 120.319 120.200 0.005 0.000 2.077 225 E HA -0.148 4.201 4.350 -0.002 0.000 0.193 225 E C 2.295 178.904 176.600 0.016 0.000 0.989 225 E CA 1.748 58.155 56.400 0.012 0.000 0.800 225 E CB -0.173 29.542 29.700 0.025 0.000 0.746 225 E HN 0.608 nan 8.360 nan 0.000 0.452 226 V N 0.637 120.566 119.914 0.026 0.000 2.287 226 V HA -0.233 3.886 4.120 -0.002 0.000 0.248 226 V C 2.353 178.435 176.094 -0.021 0.000 1.053 226 V CA 2.036 64.354 62.300 0.031 0.000 1.027 226 V CB -0.973 30.884 31.823 0.055 0.000 0.646 226 V HN 0.429 nan 8.190 nan 0.000 0.447 227 G N -0.671 108.086 108.800 -0.071 0.000 2.470 227 G HA2 -0.215 3.743 3.960 -0.002 0.000 0.220 227 G HA3 -0.215 3.743 3.960 -0.002 0.000 0.220 227 G C 1.608 176.458 174.900 -0.083 0.000 1.121 227 G CA 0.580 45.599 45.100 -0.136 0.000 0.766 227 G HN 0.501 nan 8.290 nan 0.000 0.553 228 K N -0.434 119.944 120.400 -0.036 0.000 2.305 228 K HA 0.037 4.356 4.320 -0.002 0.000 0.199 228 K C 2.388 179.002 176.600 0.024 0.000 1.047 228 K CA 0.998 57.277 56.287 -0.013 0.000 0.976 228 K CB 0.094 32.587 32.500 -0.011 0.000 0.765 228 K HN 0.150 nan 8.250 nan 0.000 0.474 229 T N 0.694 115.270 114.554 0.037 0.000 3.009 229 T HA 0.051 4.400 4.350 -0.002 0.000 0.258 229 T C 1.885 176.678 174.700 0.154 0.000 1.063 229 T CA 0.762 62.918 62.100 0.094 0.000 1.139 229 T CB 0.080 68.992 68.868 0.073 0.000 0.890 229 T HN 0.226 nan 8.240 nan 0.000 0.471 230 A N 1.598 124.465 122.820 0.080 0.000 1.940 230 A HA 0.075 4.393 4.320 -0.002 0.000 0.219 230 A C 2.549 180.129 177.584 -0.007 0.000 1.176 230 A CA 1.900 53.974 52.037 0.062 0.000 0.631 230 A CB -0.946 18.000 19.000 -0.091 0.000 0.814 230 A HN 0.498 nan 8.150 nan 0.000 0.446 231 A N -1.482 121.323 122.820 -0.024 0.000 1.897 231 A HA -0.030 4.289 4.320 -0.002 0.000 0.215 231 A C 2.093 179.681 177.584 0.006 0.000 1.181 231 A CA 1.536 53.536 52.037 -0.061 0.000 0.620 231 A CB -0.827 18.147 19.000 -0.043 0.000 0.821 231 A HN 0.775 nan 8.150 nan 0.000 0.443 232 Y N 0.713 120.986 120.300 -0.045 0.000 2.081 232 Y HA -0.260 4.290 4.550 -0.001 0.000 0.280 232 Y C 1.925 177.813 175.900 -0.019 0.000 1.163 232 Y CA 2.074 60.160 58.100 -0.023 0.000 1.135 232 Y CB -0.463 37.991 38.460 -0.011 0.000 0.970 232 Y HN 0.222 nan 8.280 nan 0.000 0.498 233 L N -0.873 120.279 121.223 -0.118 0.000 1.976 233 L HA -0.256 4.082 4.340 -0.002 0.000 0.209 233 L C 2.417 179.186 176.870 -0.168 0.000 1.071 233 L CA 1.053 55.772 54.840 -0.203 0.000 0.746 233 L CB -0.829 41.231 42.059 0.003 0.000 0.890 233 L HN 0.271 nan 8.230 nan 0.000 0.432 234 L N -0.203 120.945 121.223 -0.126 0.000 2.189 234 L HA -0.145 4.194 4.340 -0.002 0.000 0.214 234 L C 1.872 178.689 176.870 -0.088 0.000 1.097 234 L CA 1.313 56.054 54.840 -0.165 0.000 0.764 234 L CB -1.189 40.598 42.059 -0.453 0.000 0.900 234 L HN 0.421 nan 8.230 nan 0.000 0.436 235 S N -2.299 113.341 115.700 -0.100 0.000 2.690 235 S HA 0.145 4.614 4.470 -0.002 0.000 0.285 235 S C 0.939 175.506 174.600 -0.055 0.000 1.135 235 S CA -0.542 57.647 58.200 -0.017 0.000 1.020 235 S CB 0.827 64.022 63.200 -0.010 0.000 1.159 235 S HN 0.185 nan 8.310 nan 0.000 0.534 236 D N -0.153 120.236 120.400 -0.019 0.000 2.347 236 D HA 0.033 4.672 4.640 -0.002 0.000 0.215 236 D C 1.651 177.922 176.300 -0.049 0.000 0.976 236 D CA 0.224 54.205 54.000 -0.031 0.000 0.884 236 D CB -0.192 40.608 40.800 -0.001 0.000 0.915 236 D HN 0.289 nan 8.370 nan 0.000 0.526 237 L N 1.255 122.449 121.223 -0.048 0.000 2.081 237 L HA -0.172 4.167 4.340 -0.002 0.000 0.212 237 L C 1.810 178.610 176.870 -0.118 0.000 1.080 237 L CA 1.543 56.379 54.840 -0.007 0.000 0.754 237 L CB -0.555 41.573 42.059 0.115 0.000 0.893 237 L HN -0.044 nan 8.230 nan 0.000 0.433 238 S N -3.050 112.406 115.700 -0.407 0.000 2.526 238 S HA 0.109 4.577 4.470 -0.002 0.000 0.247 238 S C 1.696 176.165 174.600 -0.219 0.000 1.076 238 S CA 0.285 58.184 58.200 -0.501 0.000 1.105 238 S CB 0.194 62.767 63.200 -1.045 0.000 0.793 238 S HN 0.219 nan 8.310 nan 0.000 0.458 239 S N 1.736 117.365 115.700 -0.117 0.000 2.414 239 S HA -0.171 4.298 4.470 -0.002 0.000 0.241 239 S C 1.712 176.285 174.600 -0.045 0.000 1.079 239 S CA 2.031 60.194 58.200 -0.062 0.000 1.087 239 S CB -0.742 62.440 63.200 -0.030 0.000 0.927 239 S HN 0.875 nan 8.310 nan 0.000 0.456 240 G N -0.484 108.297 108.800 -0.032 0.000 3.393 240 G HA2 0.402 4.361 3.960 -0.002 0.000 0.255 240 G HA3 0.402 4.361 3.960 -0.002 0.000 0.255 240 G C -0.238 174.652 174.900 -0.018 0.000 1.097 240 G CA -0.146 44.943 45.100 -0.018 0.000 0.780 240 G HN 0.353 nan 8.290 nan 0.000 0.540 241 V N 0.686 120.578 119.914 -0.036 0.000 2.370 241 V HA 0.718 4.837 4.120 -0.002 0.000 0.279 241 V C -0.019 176.051 176.094 -0.041 0.000 1.029 241 V CA -0.300 61.985 62.300 -0.025 0.000 0.870 241 V CB 1.355 33.168 31.823 -0.017 0.000 0.984 241 V HN 0.097 nan 8.190 nan 0.000 0.451 242 T N 2.754 117.290 114.554 -0.029 0.000 3.012 242 T HA 0.575 4.923 4.350 -0.002 0.000 0.330 242 T C 0.503 175.180 174.700 -0.037 0.000 1.321 242 T CA 0.747 62.825 62.100 -0.037 0.000 1.067 242 T CB 1.336 70.181 68.868 -0.038 0.000 1.235 242 T HN 1.527 nan 8.240 nan 0.000 0.479 243 G N 2.494 111.268 108.800 -0.044 0.000 2.176 243 G HA2 -0.174 3.784 3.960 -0.002 0.000 0.253 243 G HA3 -0.174 3.784 3.960 -0.002 0.000 0.253 243 G C -0.008 174.866 174.900 -0.044 0.000 0.979 243 G CA 0.643 45.712 45.100 -0.052 0.000 0.641 243 G HN 0.850 nan 8.290 nan 0.000 0.530 244 E N 0.345 120.526 120.200 -0.031 0.000 2.318 244 E HA 0.601 4.949 4.350 -0.002 0.000 0.265 244 E C -0.104 176.472 176.600 -0.039 0.000 1.069 244 E CA -0.891 55.497 56.400 -0.019 0.000 0.893 244 E CB 0.676 30.382 29.700 0.011 0.000 1.076 244 E HN 0.206 nan 8.360 nan 0.000 0.414 245 N N 3.499 122.163 118.700 -0.059 0.000 2.576 245 N HA 0.201 4.940 4.740 -0.002 0.000 0.269 245 N C -1.561 173.834 175.510 -0.192 0.000 1.058 245 N CA -0.518 52.447 53.050 -0.142 0.000 0.860 245 N CB 0.249 38.628 38.487 -0.180 0.000 1.249 245 N HN 0.293 nan 8.380 nan 0.000 0.525 246 I N 3.021 123.519 120.570 -0.120 0.000 2.352 246 I HA 0.169 4.337 4.170 -0.002 0.000 0.290 246 I C 0.242 176.258 176.117 -0.169 0.000 1.036 246 I CA -0.455 60.794 61.300 -0.085 0.000 1.336 246 I CB -0.194 37.818 38.000 0.019 0.000 1.407 246 I HN 0.428 nan 8.210 nan 0.000 0.497 247 H N 4.587 123.568 119.070 -0.149 0.000 2.652 247 H HA 0.388 4.942 4.556 -0.002 0.000 0.298 247 H C -0.283 175.014 175.328 -0.053 0.000 1.076 247 H CA -0.218 55.738 56.048 -0.153 0.000 1.360 247 H CB 1.253 30.720 29.762 -0.492 0.000 1.421 247 H HN 0.304 nan 8.280 nan 0.000 0.464 248 V N 4.609 124.594 119.914 0.117 0.000 2.220 248 V HA 0.130 4.248 4.120 -0.002 0.000 0.265 248 V C -0.223 175.955 176.094 0.141 0.000 1.078 248 V CA -0.353 62.014 62.300 0.112 0.000 0.872 248 V CB 0.260 32.132 31.823 0.082 0.000 1.121 248 V HN 0.950 nan 8.190 nan 0.000 0.460 249 D N 0.584 121.088 120.400 0.173 0.000 2.704 249 D HA 0.039 4.678 4.640 -0.002 0.000 0.291 249 D C 0.493 176.898 176.300 0.174 0.000 1.610 249 D CA 0.246 54.360 54.000 0.190 0.000 0.807 249 D CB 0.163 41.130 40.800 0.278 0.000 1.233 249 D HN 0.219 nan 8.370 nan 0.000 0.445 250 S N -0.466 115.314 115.700 0.133 0.000 3.270 250 S HA -0.089 4.379 4.470 -0.002 0.000 0.293 250 S C 1.446 176.115 174.600 0.115 0.000 1.278 250 S CA 1.790 60.051 58.200 0.101 0.000 1.038 250 S CB -1.545 61.692 63.200 0.062 0.000 1.218 250 S HN 1.630 nan 8.310 nan 0.000 0.659 251 G N -0.782 108.122 108.800 0.174 0.000 2.141 251 G HA2 -0.320 3.639 3.960 -0.002 0.000 0.231 251 G HA3 -0.320 3.639 3.960 -0.002 0.000 0.231 251 G C 0.317 175.186 174.900 -0.053 0.000 0.984 251 G CA 0.435 45.582 45.100 0.078 0.000 0.660 251 G HN 0.723 nan 8.290 nan 0.000 0.525 252 F N 1.933 121.849 119.950 -0.057 0.000 2.269 252 F HA -0.014 4.511 4.527 -0.003 0.000 0.301 252 F C 2.453 178.126 175.800 -0.212 0.000 1.082 252 F CA 2.182 60.110 58.000 -0.119 0.000 1.360 252 F CB -0.230 38.740 39.000 -0.050 0.000 1.041 252 F HN 0.573 nan 8.300 nan 0.000 0.512 253 H N -1.560 117.402 119.070 -0.181 0.000 2.489 253 H HA 0.135 4.690 4.556 -0.003 0.000 0.293 253 H C 1.738 176.841 175.328 -0.375 0.000 1.066 253 H CA 1.149 56.981 56.048 -0.359 0.000 1.305 253 H CB -0.611 28.774 29.762 -0.629 0.000 1.386 253 H HN 0.146 nan 8.280 nan 0.000 0.551 254 A N 0.716 122.959 122.820 -0.961 0.000 2.308 254 A HA 0.335 4.654 4.320 -0.002 0.000 0.217 254 A C 0.634 177.952 177.584 -0.443 0.000 1.216 254 A CA 0.021 51.638 52.037 -0.701 0.000 0.864 254 A CB -0.321 18.210 19.000 -0.783 0.000 0.902 254 A HN 0.530 nan 8.150 nan 0.000 0.499 255 I N -4.552 115.725 120.570 -0.487 0.000 2.846 255 I HA 0.712 4.880 4.170 -0.002 0.000 0.307 255 I C 0.043 175.888 176.117 -0.453 0.000 1.053 255 I CA -1.448 59.617 61.300 -0.391 0.000 1.050 255 I CB 1.070 38.886 38.000 -0.307 0.000 1.239 255 I HN 0.087 nan 8.210 nan 0.000 0.439 256 K N 0.000 120.211 120.400 -0.315 0.000 2.780 256 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 256 K CA 0.000 56.127 56.287 -0.267 0.000 0.838 256 K CB 0.000 32.388 32.500 -0.187 0.000 1.064 256 K HN 0.000 nan 8.250 nan 0.000 0.543