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 3pee_1_A DATA FIRST_RESID 8 DATA SEQUENCE FSQNIVVDKE YLLEKISSLA RSSERGYIHY IVQLQGDKIS YEAACNLFAK DATA SEQUENCE TPYDSVLFQK NIEDSEIAYY YNPGDGEIQE IDKYKIPSII SDRPKIKLTF DATA SEQUENCE IGHGKDEFNT DIFAGFDVDS LSTEIEAAID LAKEDISPKS IEINLLGCNM DATA SEQUENCE FSYSINVEET YPGKLLLKVK DKISELMPSI SQDSIIVSAN QYEVRINSEG DATA SEQUENCE RRELLDHSGE WINKEESIIK DISSKEYISF NPKENKITVK SKNL 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 8 F HA 0.000 nan 4.527 nan 0.000 0.279 8 F C 0.000 175.787 175.800 -0.022 0.000 0.967 8 F CA 0.000 57.985 58.000 -0.025 0.000 1.383 8 F CB 0.000 38.974 39.000 -0.044 0.000 1.145 9 S N -0.352 115.436 115.700 0.145 0.000 2.557 9 S HA 0.121 4.591 4.470 -0.001 0.000 0.223 9 S C 1.265 175.873 174.600 0.013 0.000 0.969 9 S CA 0.060 58.304 58.200 0.074 0.000 0.927 9 S CB 0.009 63.239 63.200 0.051 0.000 0.806 9 S HN 0.444 nan 8.310 nan 0.000 0.489 10 Q N 1.790 121.581 119.800 -0.015 0.000 2.030 10 Q HA -0.053 4.287 4.340 -0.001 0.000 0.204 10 Q C -0.022 175.920 176.000 -0.097 0.000 0.986 10 Q CA 0.930 56.694 55.803 -0.064 0.000 0.843 10 Q CB -0.316 28.368 28.738 -0.090 0.000 0.904 10 Q HN 0.571 nan 8.270 nan 0.000 0.420 11 N N 0.624 119.257 118.700 -0.112 0.000 2.714 11 N HA -0.186 4.553 4.740 -0.001 0.000 0.253 11 N C -0.934 174.450 175.510 -0.209 0.000 1.024 11 N CA 0.736 53.709 53.050 -0.128 0.000 0.726 11 N CB -1.404 37.049 38.487 -0.056 0.000 0.908 11 N HN 0.322 nan 8.380 nan 0.000 0.542 12 I N 0.143 120.482 120.570 -0.384 0.000 2.710 12 I HA -0.033 4.136 4.170 -0.001 0.000 0.286 12 I C 1.117 176.977 176.117 -0.428 0.000 1.181 12 I CA -0.043 60.969 61.300 -0.481 0.000 1.430 12 I CB 0.459 37.958 38.000 -0.835 0.000 1.367 12 I HN -0.185 nan 8.210 nan 0.000 0.577 13 V N 7.091 126.875 119.914 -0.216 0.000 2.509 13 V HA 0.084 4.204 4.120 -0.001 0.000 0.284 13 V C 0.470 176.534 176.094 -0.049 0.000 1.047 13 V CA -0.721 61.525 62.300 -0.090 0.000 0.952 13 V CB 1.500 33.310 31.823 -0.020 0.000 0.988 13 V HN 0.423 nan 8.190 nan 0.000 0.469 14 V N 4.179 124.078 119.914 -0.026 0.000 2.742 14 V HA -0.104 4.015 4.120 -0.001 0.000 0.302 14 V C 0.631 176.635 176.094 -0.150 0.000 1.133 14 V CA 0.821 63.041 62.300 -0.134 0.000 1.284 14 V CB 0.156 31.569 31.823 -0.682 0.000 0.850 14 V HN 0.951 nan 8.190 nan 0.000 0.494 15 D N 5.234 125.624 120.400 -0.017 0.000 2.412 15 D HA 0.204 4.844 4.640 -0.001 0.000 0.224 15 D C 0.927 177.213 176.300 -0.023 0.000 1.093 15 D CA -0.471 53.541 54.000 0.020 0.000 0.850 15 D CB 1.117 42.007 40.800 0.150 0.000 1.046 15 D HN 0.517 nan 8.370 nan 0.000 0.507 16 K N 2.311 122.670 120.400 -0.069 0.000 2.097 16 K HA -0.136 4.184 4.320 -0.001 0.000 0.206 16 K C 1.475 178.082 176.600 0.012 0.000 1.049 16 K CA 1.030 57.279 56.287 -0.064 0.000 0.933 16 K CB 0.375 32.851 32.500 -0.039 0.000 0.717 16 K HN 0.517 nan 8.250 nan 0.000 0.442 17 E N -0.069 120.155 120.200 0.040 0.000 2.110 17 E HA -0.207 4.143 4.350 -0.001 0.000 0.193 17 E C 1.890 178.567 176.600 0.128 0.000 0.988 17 E CA 0.990 57.429 56.400 0.065 0.000 0.804 17 E CB -0.125 29.603 29.700 0.047 0.000 0.745 17 E HN 0.270 nan 8.360 nan 0.000 0.458 18 Y N 1.368 121.648 120.300 -0.034 0.000 2.200 18 Y HA -0.112 4.437 4.550 -0.001 0.000 0.290 18 Y C 1.948 177.818 175.900 -0.049 0.000 1.137 18 Y CA 0.879 58.956 58.100 -0.038 0.000 1.163 18 Y CB -0.394 38.046 38.460 -0.033 0.000 0.988 18 Y HN -0.025 nan 8.280 nan 0.000 0.518 19 L N -0.815 120.381 121.223 -0.045 0.000 2.042 19 L HA -0.293 4.047 4.340 -0.001 0.000 0.210 19 L C 2.489 179.329 176.870 -0.050 0.000 1.076 19 L CA 1.411 56.186 54.840 -0.108 0.000 0.749 19 L CB -0.705 41.311 42.059 -0.073 0.000 0.893 19 L HN 0.244 nan 8.230 nan 0.000 0.432 20 L N -0.512 120.716 121.223 0.009 0.000 2.017 20 L HA -0.254 4.085 4.340 -0.001 0.000 0.208 20 L C 2.626 179.482 176.870 -0.024 0.000 1.073 20 L CA 1.414 56.263 54.840 0.014 0.000 0.745 20 L CB -0.568 41.530 42.059 0.064 0.000 0.894 20 L HN 0.356 nan 8.230 nan 0.000 0.432 21 E N 0.834 121.040 120.200 0.011 0.000 2.049 21 E HA -0.300 4.050 4.350 -0.001 0.000 0.198 21 E C 2.161 178.726 176.600 -0.058 0.000 1.007 21 E CA 1.739 58.148 56.400 0.015 0.000 0.809 21 E CB 0.032 29.806 29.700 0.124 0.000 0.749 21 E HN 0.382 nan 8.360 nan 0.000 0.450 22 K N 0.069 120.385 120.400 -0.141 0.000 2.103 22 K HA -0.150 4.170 4.320 -0.001 0.000 0.207 22 K C 2.263 178.761 176.600 -0.171 0.000 1.048 22 K CA 1.563 57.733 56.287 -0.195 0.000 0.930 22 K CB -0.200 32.117 32.500 -0.305 0.000 0.716 22 K HN 0.286 nan 8.250 nan 0.000 0.444 23 I N 1.130 121.590 120.570 -0.184 0.000 2.315 23 I HA -0.274 3.896 4.170 -0.001 0.000 0.248 23 I C 2.512 178.498 176.117 -0.218 0.000 1.117 23 I CA 1.234 62.374 61.300 -0.266 0.000 1.404 23 I CB -0.324 37.433 38.000 -0.405 0.000 1.071 23 I HN 0.223 nan 8.210 nan 0.000 0.419 24 S N -0.005 115.611 115.700 -0.141 0.000 2.419 24 S HA -0.153 4.317 4.470 -0.001 0.000 0.233 24 S C 1.944 176.495 174.600 -0.081 0.000 1.016 24 S CA 1.363 59.507 58.200 -0.093 0.000 0.974 24 S CB -0.425 62.747 63.200 -0.046 0.000 0.786 24 S HN 0.542 nan 8.310 nan 0.000 0.492 25 S N 0.328 115.977 115.700 -0.086 0.000 2.506 25 S HA 0.375 4.845 4.470 -0.001 0.000 0.219 25 S C 1.562 176.112 174.600 -0.083 0.000 1.031 25 S CA -0.239 57.919 58.200 -0.070 0.000 0.911 25 S CB -0.370 62.799 63.200 -0.052 0.000 0.812 25 S HN 0.479 nan 8.310 nan 0.000 0.497 26 L N 1.117 122.272 121.223 -0.114 0.000 2.470 26 L HA 0.468 4.808 4.340 -0.001 0.000 0.219 26 L C 1.322 178.112 176.870 -0.133 0.000 1.071 26 L CA 0.110 54.880 54.840 -0.115 0.000 0.850 26 L CB -0.437 41.545 42.059 -0.127 0.000 1.040 26 L HN 0.314 nan 8.230 nan 0.000 0.475 27 A N 1.664 124.376 122.820 -0.180 0.000 2.567 27 A HA 0.126 4.446 4.320 -0.001 0.000 0.240 27 A C 0.116 177.623 177.584 -0.128 0.000 1.053 27 A CA 0.099 52.002 52.037 -0.224 0.000 0.755 27 A CB -0.021 18.773 19.000 -0.343 0.000 0.978 27 A HN 0.164 nan 8.150 nan 0.000 0.507 28 R N 2.551 122.988 120.500 -0.104 0.000 2.390 28 R HA 0.379 4.718 4.340 -0.001 0.000 0.291 28 R C 1.456 177.792 176.300 0.059 0.000 1.070 28 R CA 0.559 56.642 56.100 -0.029 0.000 1.014 28 R CB 0.687 30.970 30.300 -0.030 0.000 1.007 28 R HN 0.918 nan 8.270 nan 0.000 0.466 29 S N 1.618 117.360 115.700 0.070 0.000 2.402 29 S HA -0.092 4.377 4.470 -0.001 0.000 0.229 29 S C 1.061 175.719 174.600 0.096 0.000 1.021 29 S CA 1.191 59.464 58.200 0.122 0.000 0.974 29 S CB -0.005 63.224 63.200 0.049 0.000 0.800 29 S HN 0.709 nan 8.310 nan 0.000 0.484 30 S N 0.857 116.586 115.700 0.049 0.000 2.669 30 S HA 0.535 5.004 4.470 -0.001 0.000 0.270 30 S C -0.415 174.200 174.600 0.025 0.000 1.225 30 S CA -0.577 57.625 58.200 0.003 0.000 0.991 30 S CB 1.018 64.206 63.200 -0.020 0.000 0.987 30 S HN 0.634 nan 8.310 nan 0.000 0.552 31 E N 0.258 120.441 120.200 -0.029 0.000 2.244 31 E HA 0.530 4.879 4.350 -0.001 0.000 0.266 31 E C -0.734 175.800 176.600 -0.110 0.000 0.914 31 E CA -1.178 55.202 56.400 -0.034 0.000 0.794 31 E CB 1.384 31.066 29.700 -0.029 0.000 1.210 31 E HN 0.608 nan 8.360 nan 0.000 0.414 32 R N 0.660 121.042 120.500 -0.196 0.000 2.541 32 R HA 0.358 4.698 4.340 -0.001 0.000 0.263 32 R C 0.911 177.019 176.300 -0.320 0.000 1.112 32 R CA -0.206 55.671 56.100 -0.371 0.000 1.170 32 R CB 0.640 30.483 30.300 -0.762 0.000 1.167 32 R HN 0.774 nan 8.270 nan 0.000 0.582 33 G N 0.514 109.117 108.800 -0.329 0.000 3.448 33 G HA2 0.136 4.095 3.960 -0.001 0.000 0.261 33 G HA3 0.136 4.095 3.960 -0.001 0.000 0.261 33 G C -0.733 174.154 174.900 -0.022 0.000 1.173 33 G CA 0.177 45.200 45.100 -0.127 0.000 0.835 33 G HN 0.517 nan 8.290 nan 0.000 0.534 34 Y N -2.257 118.056 120.300 0.022 0.000 2.655 34 Y HA 0.721 5.271 4.550 -0.001 0.000 0.336 34 Y C -0.754 175.187 175.900 0.069 0.000 1.154 34 Y CA -3.112 55.010 58.100 0.037 0.000 1.055 34 Y CB 0.725 39.201 38.460 0.028 0.000 1.295 34 Y HN -0.146 nan 8.280 nan 0.000 0.465 35 I N 2.469 123.267 120.570 0.380 0.000 2.371 35 I HA 0.157 4.326 4.170 -0.001 0.000 0.290 35 I C -0.045 176.358 176.117 0.477 0.000 1.028 35 I CA -0.140 61.357 61.300 0.327 0.000 1.345 35 I CB 0.468 38.611 38.000 0.238 0.000 1.407 35 I HN 0.699 nan 8.210 nan 0.000 0.501 36 H N 6.807 126.062 119.070 0.309 0.000 2.724 36 H HA 0.194 4.750 4.556 -0.001 0.000 0.278 36 H C -1.375 174.056 175.328 0.172 0.000 1.159 36 H CA -0.738 55.468 56.048 0.264 0.000 1.254 36 H CB 0.472 30.404 29.762 0.283 0.000 1.412 36 H HN 0.537 nan 8.280 nan 0.000 0.488 37 Y N 5.974 126.297 120.300 0.039 0.000 2.477 37 Y HA 0.223 4.772 4.550 -0.001 0.000 0.349 37 Y C -0.473 175.321 175.900 -0.176 0.000 0.977 37 Y CA -0.522 57.562 58.100 -0.027 0.000 1.214 37 Y CB 0.105 38.587 38.460 0.038 0.000 1.124 37 Y HN 0.538 nan 8.280 nan 0.000 0.521 38 I N 6.545 126.984 120.570 -0.218 0.000 2.321 38 I HA 0.287 4.456 4.170 -0.001 0.000 0.291 38 I C -0.895 175.243 176.117 0.034 0.000 0.998 38 I CA -0.790 60.414 61.300 -0.160 0.000 1.227 38 I CB 1.074 38.957 38.000 -0.195 0.000 1.368 38 I HN 0.189 nan 8.210 nan 0.000 0.466 39 V N 6.449 126.393 119.914 0.051 0.000 2.350 39 V HA 0.221 4.341 4.120 -0.001 0.000 0.285 39 V C 0.082 176.249 176.094 0.122 0.000 1.014 39 V CA -0.656 61.744 62.300 0.166 0.000 0.831 39 V CB 1.339 33.312 31.823 0.252 0.000 1.000 39 V HN 0.724 nan 8.190 nan 0.000 0.433 40 Q N 3.783 123.611 119.800 0.046 0.000 2.296 40 Q HA 0.318 4.658 4.340 -0.001 0.000 0.263 40 Q C 0.306 176.330 176.000 0.041 0.000 1.026 40 Q CA -0.144 55.683 55.803 0.040 0.000 0.912 40 Q CB 0.910 29.659 28.738 0.018 0.000 1.198 40 Q HN 0.794 nan 8.270 nan 0.000 0.407 41 L N 2.591 123.865 121.223 0.084 0.000 2.416 41 L HA 0.106 4.445 4.340 -0.001 0.000 0.216 41 L C 0.547 177.510 176.870 0.155 0.000 1.098 41 L CA 0.612 55.499 54.840 0.078 0.000 0.840 41 L CB 0.295 42.335 42.059 -0.033 0.000 0.981 41 L HN 0.645 nan 8.230 nan 0.000 0.462 42 Q N -1.610 118.278 119.800 0.148 0.000 2.413 42 Q HA 0.380 4.719 4.340 -0.001 0.000 0.276 42 Q C 0.307 176.384 176.000 0.128 0.000 1.099 42 Q CA -0.245 55.697 55.803 0.231 0.000 0.814 42 Q CB 1.965 30.973 28.738 0.449 0.000 1.379 42 Q HN 0.062 nan 8.270 nan 0.000 0.436 43 G N 0.708 109.585 108.800 0.129 0.000 3.284 43 G HA2 -0.023 3.936 3.960 -0.001 0.000 0.236 43 G HA3 -0.023 3.936 3.960 -0.001 0.000 0.236 43 G C 0.078 174.922 174.900 -0.093 0.000 1.158 43 G CA -0.208 44.902 45.100 0.017 0.000 0.774 43 G HN 0.688 nan 8.290 nan 0.000 0.545 44 D N -0.163 120.061 120.400 -0.294 0.000 2.371 44 D HA 0.028 4.668 4.640 -0.001 0.000 0.242 44 D C 1.035 177.226 176.300 -0.181 0.000 1.218 44 D CA -0.434 53.290 54.000 -0.461 0.000 0.945 44 D CB 1.514 41.594 40.800 -1.200 0.000 1.137 44 D HN -0.001 nan 8.370 nan 0.000 0.464 45 K N -0.259 120.066 120.400 -0.125 0.000 2.026 45 K HA -0.151 4.169 4.320 -0.001 0.000 0.208 45 K C 2.067 178.687 176.600 0.034 0.000 1.048 45 K CA 0.831 57.124 56.287 0.011 0.000 0.929 45 K CB -0.052 32.449 32.500 0.001 0.000 0.713 45 K HN 0.415 nan 8.250 nan 0.000 0.439 46 I N 1.330 121.891 120.570 -0.014 0.000 2.118 46 I HA -0.258 3.911 4.170 -0.001 0.000 0.241 46 I C 2.282 178.379 176.117 -0.033 0.000 1.070 46 I CA 1.406 62.701 61.300 -0.007 0.000 1.327 46 I CB -1.366 36.670 38.000 0.060 0.000 1.034 46 I HN 0.143 nan 8.210 nan 0.000 0.405 47 S N -0.151 115.534 115.700 -0.026 0.000 2.399 47 S HA -0.208 4.261 4.470 -0.001 0.000 0.231 47 S C 1.969 176.583 174.600 0.024 0.000 1.022 47 S CA 1.092 59.270 58.200 -0.037 0.000 0.983 47 S CB -0.479 62.715 63.200 -0.011 0.000 0.803 47 S HN 0.490 nan 8.310 nan 0.000 0.480 48 Y N 2.121 122.375 120.300 -0.077 0.000 2.220 48 Y HA 0.017 4.567 4.550 -0.001 0.000 0.291 48 Y C 2.054 177.915 175.900 -0.065 0.000 1.129 48 Y CA 1.317 59.377 58.100 -0.067 0.000 1.161 48 Y CB -0.406 38.017 38.460 -0.062 0.000 0.997 48 Y HN 0.236 nan 8.280 nan 0.000 0.522 49 E N -0.021 120.070 120.200 -0.183 0.000 2.106 49 E HA -0.128 4.222 4.350 -0.001 0.000 0.192 49 E C 2.341 178.812 176.600 -0.216 0.000 0.984 49 E CA 0.813 57.047 56.400 -0.276 0.000 0.806 49 E CB -0.242 29.380 29.700 -0.131 0.000 0.750 49 E HN 0.552 nan 8.360 nan 0.000 0.458 50 A N 1.602 124.341 122.820 -0.134 0.000 1.877 50 A HA -0.158 4.161 4.320 -0.001 0.000 0.216 50 A C 2.401 179.934 177.584 -0.085 0.000 1.186 50 A CA 1.788 53.767 52.037 -0.096 0.000 0.620 50 A CB -0.675 18.284 19.000 -0.069 0.000 0.822 50 A HN 0.299 nan 8.150 nan 0.000 0.443 51 A N -1.060 121.703 122.820 -0.095 0.000 1.902 51 A HA -0.167 4.152 4.320 -0.001 0.000 0.217 51 A C 2.320 179.842 177.584 -0.102 0.000 1.181 51 A CA 1.732 53.726 52.037 -0.072 0.000 0.623 51 A CB -1.245 17.721 19.000 -0.056 0.000 0.818 51 A HN 0.612 nan 8.150 nan 0.000 0.443 52 C N -0.335 118.819 119.300 -0.242 0.000 2.446 52 C HA -0.048 4.411 4.460 -0.001 0.000 0.277 52 C C 2.632 177.536 174.990 -0.144 0.000 1.275 52 C CA 1.029 59.885 59.018 -0.270 0.000 1.727 52 C CB -1.389 26.030 27.740 -0.535 0.000 2.010 52 C HN 0.632 nan 8.230 nan 0.000 0.486 53 N N 0.946 119.547 118.700 -0.165 0.000 2.188 53 N HA -0.059 4.681 4.740 -0.001 0.000 0.184 53 N C 1.493 176.966 175.510 -0.061 0.000 1.018 53 N CA 0.821 53.794 53.050 -0.128 0.000 0.858 53 N CB -0.523 37.885 38.487 -0.131 0.000 0.989 53 N HN 0.345 nan 8.380 nan 0.000 0.426 54 L N 0.133 121.347 121.223 -0.015 0.000 2.044 54 L HA 0.027 4.366 4.340 -0.001 0.000 0.205 54 L C 2.036 178.947 176.870 0.068 0.000 1.075 54 L CA 1.179 56.044 54.840 0.043 0.000 0.747 54 L CB -0.865 41.245 42.059 0.085 0.000 0.903 54 L HN 0.051 nan 8.230 nan 0.000 0.435 55 F N 0.413 120.317 119.950 -0.077 0.000 2.095 55 F HA -0.234 4.293 4.527 -0.000 0.000 0.298 55 F C 2.253 177.985 175.800 -0.114 0.000 1.104 55 F CA 1.858 59.807 58.000 -0.085 0.000 1.232 55 F CB -0.532 38.401 39.000 -0.112 0.000 0.987 55 F HN 0.106 nan 8.300 nan 0.000 0.475 56 A N -0.069 122.709 122.820 -0.071 0.000 2.015 56 A HA -0.179 4.141 4.320 -0.001 0.000 0.219 56 A C 2.256 179.661 177.584 -0.298 0.000 1.163 56 A CA 1.539 53.438 52.037 -0.229 0.000 0.646 56 A CB -0.812 18.111 19.000 -0.128 0.000 0.806 56 A HN 0.517 nan 8.150 nan 0.000 0.448 57 K N -0.033 120.245 120.400 -0.204 0.000 2.148 57 K HA -0.093 4.227 4.320 -0.001 0.000 0.204 57 K C 0.349 176.828 176.600 -0.201 0.000 1.050 57 K CA 1.612 57.799 56.287 -0.167 0.000 0.942 57 K CB -0.049 32.397 32.500 -0.090 0.000 0.724 57 K HN 0.526 nan 8.250 nan 0.000 0.446 58 T N -1.464 112.943 114.554 -0.245 0.000 3.630 58 T HA 0.291 4.640 4.350 -0.001 0.000 0.238 58 T C -2.086 172.385 174.700 -0.382 0.000 1.195 58 T CA -1.461 60.502 62.100 -0.229 0.000 1.433 58 T CB 1.176 69.998 68.868 -0.078 0.000 0.940 58 T HN -0.016 nan 8.240 nan 0.000 0.641 59 P HA -0.127 nan 4.420 nan 0.000 0.223 59 P C 0.440 177.518 177.300 -0.370 0.000 1.144 59 P CA 0.840 63.487 63.100 -0.755 0.000 0.783 59 P CB -0.174 30.909 31.700 -1.028 0.000 0.771 60 Y N 0.048 120.299 120.300 -0.082 0.000 2.529 60 Y HA 0.041 4.591 4.550 -0.000 0.000 0.290 60 Y C 1.696 177.598 175.900 0.005 0.000 1.177 60 Y CA 0.322 58.429 58.100 0.012 0.000 1.305 60 Y CB -0.449 38.009 38.460 -0.002 0.000 1.047 60 Y HN 0.017 nan 8.280 nan 0.000 0.522 61 D N -2.183 118.266 120.400 0.081 0.000 2.473 61 D HA 0.125 4.765 4.640 -0.001 0.000 0.242 61 D C 0.224 176.605 176.300 0.135 0.000 1.106 61 D CA 0.300 54.359 54.000 0.098 0.000 0.854 61 D CB 0.462 41.296 40.800 0.058 0.000 1.192 61 D HN -0.042 nan 8.370 nan 0.000 0.503 62 S N 0.371 116.101 115.700 0.051 0.000 2.565 62 S HA 0.606 5.076 4.470 -0.001 0.000 0.290 62 S C -0.119 174.591 174.600 0.184 0.000 1.150 62 S CA -0.563 57.680 58.200 0.072 0.000 1.058 62 S CB 2.681 65.840 63.200 -0.068 0.000 1.032 62 S HN -0.162 nan 8.310 nan 0.000 0.510 63 V N 3.019 122.964 119.914 0.051 0.000 2.656 63 V HA 0.524 4.643 4.120 -0.001 0.000 0.307 63 V C -1.048 174.899 176.094 -0.246 0.000 1.051 63 V CA -0.770 61.487 62.300 -0.071 0.000 0.893 63 V CB 1.723 33.252 31.823 -0.491 0.000 0.999 63 V HN 0.683 nan 8.190 nan 0.000 0.426 64 L N 5.152 126.299 121.223 -0.128 0.000 2.305 64 L HA 0.727 5.066 4.340 -0.001 0.000 0.284 64 L C -1.308 175.601 176.870 0.065 0.000 1.013 64 L CA -0.186 54.579 54.840 -0.125 0.000 0.819 64 L CB 1.234 43.072 42.059 -0.368 0.000 1.227 64 L HN 0.574 nan 8.230 nan 0.000 0.417 65 F N 3.923 123.839 119.950 -0.056 0.000 2.493 65 F HA 0.487 5.013 4.527 -0.001 0.000 0.329 65 F C -0.450 175.392 175.800 0.070 0.000 1.126 65 F CA -0.568 57.438 58.000 0.009 0.000 0.937 65 F CB 1.764 40.781 39.000 0.029 0.000 1.146 65 F HN 0.575 nan 8.300 nan 0.000 0.442 66 Q N 5.593 125.114 119.800 -0.465 0.000 2.681 66 Q HA 0.092 4.431 4.340 -0.001 0.000 0.222 66 Q C 0.963 176.427 176.000 -0.892 0.000 1.258 66 Q CA -0.378 55.153 55.803 -0.454 0.000 1.014 66 Q CB 1.056 29.719 28.738 -0.126 0.000 1.384 66 Q HN 0.601 nan 8.270 nan 0.000 0.570 67 K N 2.570 122.364 120.400 -1.009 0.000 2.211 67 K HA -0.215 4.104 4.320 -0.001 0.000 0.204 67 K C 1.478 177.983 176.600 -0.158 0.000 1.047 67 K CA 1.837 57.759 56.287 -0.609 0.000 0.935 67 K CB 0.070 32.510 32.500 -0.099 0.000 0.728 67 K HN 0.539 nan 8.250 nan 0.000 0.452 68 N N 0.427 119.066 118.700 -0.101 0.000 2.381 68 N HA -0.140 4.599 4.740 -0.001 0.000 0.182 68 N C -0.036 175.469 175.510 -0.007 0.000 1.025 68 N CA 0.567 53.626 53.050 0.014 0.000 0.888 68 N CB -0.218 38.292 38.487 0.039 0.000 0.965 68 N HN 0.109 nan 8.380 nan 0.000 0.438 69 I N 2.577 123.111 120.570 -0.060 0.000 2.347 69 I HA 0.085 4.255 4.170 -0.001 0.000 0.294 69 I C 0.746 176.872 176.117 0.014 0.000 1.090 69 I CA -0.927 60.360 61.300 -0.021 0.000 1.314 69 I CB -0.629 37.361 38.000 -0.016 0.000 1.423 69 I HN 0.201 nan 8.210 nan 0.000 0.503 70 E N 6.519 126.738 120.200 0.032 0.000 2.529 70 E HA -0.121 4.229 4.350 -0.001 0.000 0.259 70 E C -0.049 176.590 176.600 0.065 0.000 0.966 70 E CA 0.335 56.766 56.400 0.052 0.000 0.937 70 E CB 0.339 30.063 29.700 0.039 0.000 0.923 70 E HN 0.517 nan 8.360 nan 0.000 0.468 71 D N 1.606 122.061 120.400 0.091 0.000 3.059 71 D HA -0.190 4.449 4.640 -0.001 0.000 0.220 71 D C -0.407 175.963 176.300 0.116 0.000 1.169 71 D CA 1.138 55.196 54.000 0.096 0.000 0.902 71 D CB -1.420 39.419 40.800 0.065 0.000 1.116 71 D HN 0.294 nan 8.370 nan 0.000 0.417 72 S N 0.017 115.806 115.700 0.150 0.000 2.533 72 S HA 0.102 4.572 4.470 -0.001 0.000 0.282 72 S C 0.984 175.750 174.600 0.277 0.000 1.304 72 S CA 0.225 58.540 58.200 0.193 0.000 1.063 72 S CB 0.744 64.049 63.200 0.175 0.000 0.881 72 S HN 0.027 nan 8.310 nan 0.000 0.493 73 E N 3.186 123.472 120.200 0.144 0.000 2.624 73 E HA 0.219 4.569 4.350 -0.001 0.000 0.210 73 E C -0.148 176.406 176.600 -0.077 0.000 0.997 73 E CA -0.034 56.377 56.400 0.018 0.000 0.999 73 E CB 0.151 29.851 29.700 0.000 0.000 1.040 73 E HN 0.757 nan 8.360 nan 0.000 0.469 74 I N -2.645 117.915 120.570 -0.017 0.000 2.785 74 I HA 0.847 5.017 4.170 -0.001 0.000 0.302 74 I C -0.586 175.412 176.117 -0.199 0.000 1.069 74 I CA -1.172 60.037 61.300 -0.152 0.000 1.045 74 I CB 2.288 40.179 38.000 -0.181 0.000 1.236 74 I HN -0.186 nan 8.210 nan 0.000 0.429 75 A N 3.361 125.985 122.820 -0.327 0.000 2.435 75 A HA 0.885 5.205 4.320 -0.001 0.000 0.296 75 A C -1.813 175.478 177.584 -0.489 0.000 1.147 75 A CA -0.611 51.247 52.037 -0.298 0.000 0.775 75 A CB 1.133 20.081 19.000 -0.087 0.000 1.340 75 A HN 0.701 nan 8.150 nan 0.000 0.427 76 Y N -0.486 119.818 120.300 0.006 0.000 2.446 76 Y HA 0.596 5.145 4.550 -0.001 0.000 0.345 76 Y C -0.359 175.625 175.900 0.140 0.000 0.984 76 Y CA -0.430 57.661 58.100 -0.016 0.000 1.058 76 Y CB 1.714 40.045 38.460 -0.214 0.000 1.220 76 Y HN 0.754 nan 8.280 nan 0.000 0.455 77 Y N -0.250 120.192 120.300 0.237 0.000 2.581 77 Y HA 0.637 5.187 4.550 -0.001 0.000 0.345 77 Y C -1.931 174.203 175.900 0.390 0.000 1.036 77 Y CA -2.124 56.189 58.100 0.355 0.000 1.042 77 Y CB 1.215 39.795 38.460 0.200 0.000 1.289 77 Y HN 0.582 nan 8.280 nan 0.000 0.471 78 Y N 3.447 123.911 120.300 0.273 0.000 2.350 78 Y HA 0.351 4.900 4.550 -0.001 0.000 0.340 78 Y C -0.484 175.426 175.900 0.018 0.000 1.006 78 Y CA -0.713 57.416 58.100 0.047 0.000 1.166 78 Y CB 0.693 39.125 38.460 -0.046 0.000 1.168 78 Y HN 0.800 nan 8.280 nan 0.000 0.502 79 N N 8.713 126.981 118.700 -0.721 0.000 2.500 79 N HA 0.218 4.958 4.740 -0.001 0.000 0.236 79 N C -2.233 172.894 175.510 -0.639 0.000 1.022 79 N CA -1.933 50.832 53.050 -0.475 0.000 0.935 79 N CB 1.670 39.943 38.487 -0.356 0.000 1.147 79 N HN 0.451 nan 8.380 nan 0.000 0.512 80 P HA -0.028 nan 4.420 nan 0.000 0.220 80 P C 1.196 178.459 177.300 -0.061 0.000 1.148 80 P CA 0.709 63.758 63.100 -0.085 0.000 0.803 80 P CB 0.289 32.132 31.700 0.239 0.000 0.782 81 G N 0.207 108.967 108.800 -0.067 0.000 2.575 81 G HA2 -0.325 3.634 3.960 -0.001 0.000 0.215 81 G HA3 -0.325 3.634 3.960 -0.001 0.000 0.215 81 G C 1.541 176.404 174.900 -0.061 0.000 1.262 81 G CA 1.477 46.554 45.100 -0.039 0.000 0.807 81 G HN 0.340 nan 8.290 nan 0.000 0.567 82 D N -0.075 120.265 120.400 -0.101 0.000 2.348 82 D HA 0.292 4.931 4.640 -0.001 0.000 0.216 82 D C 2.000 178.242 176.300 -0.097 0.000 0.970 82 D CA 1.215 55.163 54.000 -0.087 0.000 0.889 82 D CB -0.714 40.031 40.800 -0.091 0.000 0.912 82 D HN 1.352 nan 8.370 nan 0.000 0.524 83 G N -0.015 108.677 108.800 -0.181 0.000 2.249 83 G HA2 -0.218 3.742 3.960 -0.001 0.000 0.273 83 G HA3 -0.218 3.742 3.960 -0.001 0.000 0.273 83 G C 0.010 174.867 174.900 -0.072 0.000 1.036 83 G CA 0.820 45.844 45.100 -0.127 0.000 0.824 83 G HN 0.693 nan 8.290 nan 0.000 0.504 84 E N -1.142 118.934 120.200 -0.208 0.000 2.378 84 E HA 0.603 4.952 4.350 -0.001 0.000 0.265 84 E C -0.023 176.505 176.600 -0.121 0.000 0.932 84 E CA -1.325 55.027 56.400 -0.079 0.000 0.795 84 E CB 1.310 30.973 29.700 -0.062 0.000 1.296 84 E HN 0.035 nan 8.360 nan 0.000 0.438 85 I N 1.987 122.555 120.570 -0.003 0.000 2.395 85 I HA 0.155 4.324 4.170 -0.001 0.000 0.289 85 I C 0.031 176.100 176.117 -0.081 0.000 1.023 85 I CA 0.170 61.473 61.300 0.005 0.000 1.350 85 I CB 0.655 38.693 38.000 0.063 0.000 1.409 85 I HN 0.430 nan 8.210 nan 0.000 0.507 86 Q N 4.523 124.175 119.800 -0.248 0.000 2.345 86 Q HA 0.398 4.737 4.340 -0.001 0.000 0.268 86 Q C -0.706 175.267 176.000 -0.045 0.000 1.054 86 Q CA -0.758 54.904 55.803 -0.235 0.000 0.835 86 Q CB 2.619 31.051 28.738 -0.510 0.000 1.339 86 Q HN 0.489 nan 8.270 nan 0.000 0.447 87 E N 1.808 122.024 120.200 0.027 0.000 2.301 87 E HA 0.473 4.822 4.350 -0.001 0.000 0.275 87 E C -0.816 175.827 176.600 0.071 0.000 1.030 87 E CA -0.242 56.152 56.400 -0.011 0.000 0.852 87 E CB 1.557 31.234 29.700 -0.040 0.000 1.060 87 E HN 0.394 nan 8.360 nan 0.000 0.401 88 I N 1.141 121.730 120.570 0.032 0.000 2.994 88 I HA 0.200 4.370 4.170 -0.001 0.000 0.306 88 I C -1.065 175.024 176.117 -0.047 0.000 1.195 88 I CA -0.974 60.358 61.300 0.055 0.000 1.001 88 I CB 2.155 40.224 38.000 0.115 0.000 1.244 88 I HN 0.388 nan 8.210 nan 0.000 0.437 89 D N 4.917 125.291 120.400 -0.044 0.000 2.449 89 D HA -0.010 4.630 4.640 -0.001 0.000 0.236 89 D C -0.183 176.026 176.300 -0.152 0.000 1.149 89 D CA 0.311 54.259 54.000 -0.088 0.000 0.878 89 D CB 0.684 41.450 40.800 -0.057 0.000 1.198 89 D HN 0.365 nan 8.370 nan 0.000 0.446 90 K N 1.879 122.105 120.400 -0.290 0.000 2.504 90 K HA -0.178 4.142 4.320 -0.001 0.000 0.278 90 K C -0.267 176.104 176.600 -0.382 0.000 1.025 90 K CA 0.034 55.951 56.287 -0.615 0.000 1.093 90 K CB 0.014 31.989 32.500 -0.875 0.000 0.873 90 K HN 0.374 nan 8.250 nan 0.000 0.483 91 Y N 0.082 120.242 120.300 -0.233 0.000 4.753 91 Y HA -0.279 4.271 4.550 -0.001 0.000 0.232 91 Y C -0.082 175.723 175.900 -0.157 0.000 1.029 91 Y CA 0.704 58.603 58.100 -0.334 0.000 1.996 91 Y CB -1.522 36.718 38.460 -0.366 0.000 1.602 91 Y HN 0.554 nan 8.280 nan 0.000 0.621 92 K N 0.952 121.391 120.400 0.064 0.000 2.087 92 K HA 0.581 4.901 4.320 -0.001 0.000 0.255 92 K C 0.265 176.918 176.600 0.090 0.000 0.988 92 K CA -0.650 55.664 56.287 0.046 0.000 0.915 92 K CB 1.279 33.780 32.500 0.002 0.000 1.043 92 K HN 0.007 nan 8.250 nan 0.000 0.457 93 I N 3.398 123.991 120.570 0.039 0.000 2.389 93 I HA 0.268 4.438 4.170 -0.001 0.000 0.288 93 I C -2.233 173.838 176.117 -0.077 0.000 0.999 93 I CA -2.984 58.331 61.300 0.026 0.000 1.129 93 I CB 0.995 39.026 38.000 0.052 0.000 1.288 93 I HN 0.151 nan 8.210 nan 0.000 0.444 94 P HA 0.032 nan 4.420 nan 0.000 0.264 94 P C 1.036 178.254 177.300 -0.138 0.000 1.183 94 P CA 0.188 63.099 63.100 -0.315 0.000 0.763 94 P CB 0.537 31.833 31.700 -0.672 0.000 0.807 95 S N 3.035 118.681 115.700 -0.090 0.000 2.419 95 S HA -0.153 4.317 4.470 -0.001 0.000 0.233 95 S C 1.749 176.337 174.600 -0.020 0.000 1.016 95 S CA 0.918 59.096 58.200 -0.037 0.000 0.974 95 S CB -0.892 62.297 63.200 -0.019 0.000 0.786 95 S HN 0.340 nan 8.310 nan 0.000 0.492 96 I N 2.736 123.294 120.570 -0.020 0.000 2.264 96 I HA -0.107 4.062 4.170 -0.001 0.000 0.248 96 I C 2.291 178.418 176.117 0.016 0.000 1.111 96 I CA 1.477 62.785 61.300 0.012 0.000 1.382 96 I CB -1.298 36.731 38.000 0.049 0.000 1.060 96 I HN 0.555 nan 8.210 nan 0.000 0.418 97 I N -1.632 118.943 120.570 0.009 0.000 4.025 97 I HA 0.173 4.342 4.170 -0.001 0.000 0.336 97 I C 1.766 177.902 176.117 0.032 0.000 1.390 97 I CA 0.152 61.471 61.300 0.031 0.000 1.099 97 I CB -0.047 37.987 38.000 0.058 0.000 1.049 97 I HN 0.006 nan 8.210 nan 0.000 0.394 98 S N 0.643 116.351 115.700 0.014 0.000 2.607 98 S HA -0.078 4.391 4.470 -0.001 0.000 0.224 98 S C 1.196 175.809 174.600 0.020 0.000 0.969 98 S CA 0.638 58.849 58.200 0.018 0.000 0.927 98 S CB -0.571 62.631 63.200 0.003 0.000 0.772 98 S HN 0.697 nan 8.310 nan 0.000 0.533 99 D N 0.734 121.146 120.400 0.020 0.000 2.360 99 D HA 0.027 4.667 4.640 -0.001 0.000 0.210 99 D C 0.563 176.877 176.300 0.023 0.000 1.047 99 D CA -0.236 53.774 54.000 0.016 0.000 0.854 99 D CB -0.303 40.502 40.800 0.009 0.000 0.936 99 D HN 0.335 nan 8.370 nan 0.000 0.514 100 R N 1.457 121.978 120.500 0.036 0.000 2.643 100 R HA 0.195 4.535 4.340 -0.001 0.000 0.270 100 R C -1.570 174.761 176.300 0.052 0.000 1.061 100 R CA -0.949 55.179 56.100 0.046 0.000 1.107 100 R CB 0.170 30.509 30.300 0.066 0.000 0.999 100 R HN 0.053 nan 8.270 nan 0.000 0.460 101 P HA 0.045 nan 4.420 nan 0.000 0.257 101 P C -0.619 176.712 177.300 0.052 0.000 1.281 101 P CA 0.617 63.742 63.100 0.041 0.000 0.826 101 P CB 0.468 32.187 31.700 0.032 0.000 1.237 102 K N 0.138 120.590 120.400 0.086 0.000 2.546 102 K HA 0.518 4.837 4.320 -0.001 0.000 0.264 102 K C -1.918 174.751 176.600 0.114 0.000 0.937 102 K CA -1.050 55.288 56.287 0.086 0.000 0.833 102 K CB 2.420 34.983 32.500 0.105 0.000 1.378 102 K HN -0.098 nan 8.250 nan 0.000 0.432 103 I N 2.266 122.862 120.570 0.044 0.000 2.509 103 I HA 0.408 4.577 4.170 -0.001 0.000 0.293 103 I C -1.383 174.696 176.117 -0.063 0.000 1.020 103 I CA -0.646 60.684 61.300 0.050 0.000 1.088 103 I CB 1.503 39.535 38.000 0.054 0.000 1.267 103 I HN 0.623 nan 8.210 nan 0.000 0.430 104 K N 7.563 127.905 120.400 -0.097 0.000 2.316 104 K HA 0.372 4.692 4.320 -0.001 0.000 0.267 104 K C -1.584 175.048 176.600 0.053 0.000 1.025 104 K CA -0.744 55.443 56.287 -0.167 0.000 0.896 104 K CB 1.242 33.431 32.500 -0.518 0.000 1.124 104 K HN 0.568 nan 8.250 nan 0.000 0.451 105 L N 4.435 125.649 121.223 -0.014 0.000 2.259 105 L HA 0.309 4.648 4.340 -0.001 0.000 0.288 105 L C -0.891 175.878 176.870 -0.168 0.000 1.051 105 L CA 0.343 55.129 54.840 -0.091 0.000 0.824 105 L CB 1.266 43.239 42.059 -0.143 0.000 1.206 105 L HN 0.510 nan 8.230 nan 0.000 0.429 106 T N 6.016 120.471 114.554 -0.164 0.000 2.749 106 T HA 0.465 4.815 4.350 -0.001 0.000 0.287 106 T C -0.611 173.960 174.700 -0.216 0.000 0.970 106 T CA 0.093 62.150 62.100 -0.072 0.000 0.980 106 T CB 0.044 68.972 68.868 0.101 0.000 0.924 106 T HN 0.191 nan 8.240 nan 0.000 0.456 107 F N 3.413 123.463 119.950 0.165 0.000 2.404 107 F HA 0.534 5.061 4.527 -0.001 0.000 0.354 107 F C 0.401 176.365 175.800 0.273 0.000 1.122 107 F CA -1.099 57.029 58.000 0.213 0.000 1.080 107 F CB 0.807 39.968 39.000 0.268 0.000 1.131 107 F HN 0.336 nan 8.300 nan 0.000 0.471 108 I N 3.115 123.881 120.570 0.326 0.000 2.354 108 I HA 0.771 4.941 4.170 -0.001 0.000 0.292 108 I C 0.367 176.529 176.117 0.075 0.000 0.989 108 I CA -0.217 61.200 61.300 0.194 0.000 1.188 108 I CB 1.278 39.331 38.000 0.089 0.000 1.342 108 I HN 0.752 nan 8.210 nan 0.000 0.457 109 G N 4.887 113.656 108.800 -0.051 0.000 2.342 109 G HA2 0.267 4.226 3.960 -0.001 0.000 0.297 109 G HA3 0.267 4.226 3.960 -0.001 0.000 0.297 109 G C -1.543 173.162 174.900 -0.326 0.000 1.313 109 G CA -0.741 44.231 45.100 -0.213 0.000 0.830 109 G HN 0.520 nan 8.290 nan 0.000 0.506 110 H N -0.292 118.698 119.070 -0.132 0.000 2.467 110 H HA 0.557 5.112 4.556 -0.001 0.000 0.331 110 H C 0.894 176.174 175.328 -0.080 0.000 1.120 110 H CA 0.291 56.334 56.048 -0.007 0.000 1.270 110 H CB 1.759 31.611 29.762 0.149 0.000 1.466 110 H HN 0.760 nan 8.280 nan 0.000 0.504 111 G N 1.710 110.630 108.800 0.199 0.000 2.494 111 G HA2 0.142 4.102 3.960 -0.001 0.000 0.270 111 G HA3 0.142 4.102 3.960 -0.001 0.000 0.270 111 G C 0.061 175.051 174.900 0.150 0.000 1.423 111 G CA -0.496 44.717 45.100 0.189 0.000 1.055 111 G HN 0.328 nan 8.290 nan 0.000 0.536 112 K N -1.085 119.381 120.400 0.110 0.000 2.132 112 K HA 0.423 4.742 4.320 -0.001 0.000 0.241 112 K C 1.354 178.025 176.600 0.119 0.000 1.000 112 K CA 0.113 56.451 56.287 0.085 0.000 0.911 112 K CB 0.412 32.935 32.500 0.039 0.000 1.093 112 K HN 0.545 nan 8.250 nan 0.000 0.460 113 D N 0.338 120.798 120.400 0.099 0.000 2.309 113 D HA -0.047 4.592 4.640 -0.001 0.000 0.212 113 D C 0.694 177.069 176.300 0.124 0.000 0.968 113 D CA 2.096 56.163 54.000 0.112 0.000 0.882 113 D CB 0.040 40.891 40.800 0.084 0.000 0.918 113 D HN 0.584 nan 8.370 nan 0.000 0.503 114 E N -1.545 118.727 120.200 0.120 0.000 2.416 114 E HA 0.572 4.921 4.350 -0.001 0.000 0.273 114 E C -0.545 176.162 176.600 0.179 0.000 0.935 114 E CA -0.916 55.577 56.400 0.154 0.000 0.784 114 E CB 0.927 30.702 29.700 0.126 0.000 1.301 114 E HN 0.505 nan 8.360 nan 0.000 0.454 115 F N 2.215 122.212 119.950 0.077 0.000 2.635 115 F HA 0.302 4.829 4.527 -0.001 0.000 0.379 115 F C 0.533 176.359 175.800 0.044 0.000 1.094 115 F CA 1.130 59.162 58.000 0.054 0.000 1.300 115 F CB 0.270 39.290 39.000 0.032 0.000 1.035 115 F HN 0.833 nan 8.300 nan 0.000 0.581 116 N N 1.219 119.445 118.700 -0.790 0.000 2.825 116 N HA 0.446 5.186 4.740 -0.001 0.000 0.253 116 N C -0.772 174.278 175.510 -0.767 0.000 1.426 116 N CA -0.102 52.561 53.050 -0.645 0.000 0.851 116 N CB 1.834 40.181 38.487 -0.233 0.000 1.470 116 N HN 0.426 nan 8.380 nan 0.000 0.517 117 T N -4.054 110.269 114.554 -0.386 0.000 3.058 117 T HA 0.361 4.711 4.350 -0.001 0.000 0.278 117 T C -0.434 174.327 174.700 0.102 0.000 0.974 117 T CA -0.078 61.922 62.100 -0.166 0.000 0.893 117 T CB -0.034 68.754 68.868 -0.135 0.000 1.138 117 T HN 0.441 nan 8.240 nan 0.000 0.529 118 D N 0.460 120.933 120.400 0.123 0.000 2.457 118 D HA 0.414 5.054 4.640 -0.001 0.000 0.254 118 D C -0.011 176.497 176.300 0.347 0.000 1.097 118 D CA -0.044 54.073 54.000 0.194 0.000 0.870 118 D CB 1.553 42.394 40.800 0.069 0.000 1.253 118 D HN 0.426 nan 8.370 nan 0.000 0.500 119 I N 0.012 120.719 120.570 0.228 0.000 2.686 119 I HA 0.440 4.610 4.170 -0.001 0.000 0.295 119 I C -1.936 174.149 176.117 -0.054 0.000 1.114 119 I CA -1.055 60.353 61.300 0.179 0.000 1.038 119 I CB 2.579 40.628 38.000 0.081 0.000 1.238 119 I HN -0.280 nan 8.210 nan 0.000 0.420 120 F N 7.427 127.244 119.950 -0.223 0.000 2.585 120 F HA 0.638 5.165 4.527 -0.001 0.000 0.319 120 F C 0.449 176.268 175.800 0.031 0.000 1.165 120 F CA -0.055 57.775 58.000 -0.284 0.000 0.949 120 F CB 1.724 40.303 39.000 -0.700 0.000 1.218 120 F HN 0.721 nan 8.300 nan 0.000 0.453 121 A N 3.837 126.286 122.820 -0.619 0.000 2.799 121 A HA 0.118 4.437 4.320 -0.001 0.000 0.287 121 A C 1.715 179.350 177.584 0.085 0.000 1.484 121 A CA 1.549 53.372 52.037 -0.357 0.000 0.813 121 A CB -2.206 16.401 19.000 -0.655 0.000 1.009 121 A HN 2.762 nan 8.150 nan 0.000 0.545 122 G N -3.746 105.086 108.800 0.052 0.000 2.159 122 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.256 122 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.256 122 G C -0.023 174.872 174.900 -0.008 0.000 0.977 122 G CA 0.444 45.555 45.100 0.017 0.000 0.652 122 G HN 1.381 nan 8.290 nan 0.000 0.531 123 F N 2.084 122.047 119.950 0.023 0.000 2.444 123 F HA 0.490 5.016 4.527 -0.001 0.000 0.342 123 F C 0.660 176.586 175.800 0.210 0.000 1.121 123 F CA -0.644 57.415 58.000 0.099 0.000 0.997 123 F CB 1.337 40.403 39.000 0.110 0.000 1.130 123 F HN 0.219 nan 8.300 nan 0.000 0.454 124 D N 1.402 121.952 120.400 0.250 0.000 2.398 124 D HA 0.075 4.715 4.640 -0.001 0.000 0.247 124 D C 1.079 177.491 176.300 0.187 0.000 1.227 124 D CA -0.508 53.640 54.000 0.247 0.000 0.980 124 D CB 0.563 41.421 40.800 0.096 0.000 1.106 124 D HN 0.263 nan 8.370 nan 0.000 0.493 125 V N 0.499 120.375 119.914 -0.064 0.000 2.317 125 V HA -0.292 3.828 4.120 -0.001 0.000 0.251 125 V C 1.691 177.727 176.094 -0.096 0.000 1.065 125 V CA 2.458 64.587 62.300 -0.285 0.000 1.049 125 V CB -0.764 30.831 31.823 -0.381 0.000 0.651 125 V HN 0.567 nan 8.190 nan 0.000 0.450 126 D N -0.376 120.003 120.400 -0.034 0.000 2.097 126 D HA -0.094 4.546 4.640 -0.001 0.000 0.197 126 D C 2.456 178.780 176.300 0.040 0.000 0.984 126 D CA 1.502 55.497 54.000 -0.008 0.000 0.826 126 D CB -0.205 40.589 40.800 -0.008 0.000 0.973 126 D HN 0.350 nan 8.370 nan 0.000 0.460 127 S N 0.102 115.854 115.700 0.087 0.000 2.368 127 S HA -0.137 4.333 4.470 -0.001 0.000 0.225 127 S C 1.758 176.528 174.600 0.283 0.000 1.030 127 S CA 0.513 58.816 58.200 0.171 0.000 0.999 127 S CB -0.255 63.018 63.200 0.121 0.000 0.844 127 S HN 0.173 nan 8.310 nan 0.000 0.459 128 L N 1.363 122.738 121.223 0.253 0.000 2.109 128 L HA 0.091 4.431 4.340 -0.001 0.000 0.207 128 L C 2.391 179.240 176.870 -0.036 0.000 1.086 128 L CA 1.519 56.391 54.840 0.052 0.000 0.760 128 L CB -0.984 41.080 42.059 0.009 0.000 0.910 128 L HN 0.242 nan 8.230 nan 0.000 0.437 129 S N -1.652 114.038 115.700 -0.017 0.000 2.382 129 S HA -0.194 4.276 4.470 -0.001 0.000 0.228 129 S C 1.877 176.473 174.600 -0.008 0.000 1.027 129 S CA 1.866 60.047 58.200 -0.031 0.000 0.991 129 S CB -0.306 62.867 63.200 -0.045 0.000 0.823 129 S HN 0.645 nan 8.310 nan 0.000 0.469 130 T N 0.977 115.546 114.554 0.025 0.000 2.812 130 T HA -0.039 4.311 4.350 -0.001 0.000 0.264 130 T C 1.758 176.486 174.700 0.048 0.000 1.042 130 T CA 1.532 63.654 62.100 0.037 0.000 1.140 130 T CB -0.391 68.513 68.868 0.059 0.000 0.870 130 T HN 0.470 nan 8.240 nan 0.000 0.445 131 E N 1.068 121.318 120.200 0.083 0.000 2.110 131 E HA -0.056 4.293 4.350 -0.001 0.000 0.193 131 E C 1.934 178.542 176.600 0.014 0.000 0.988 131 E CA 1.037 57.502 56.400 0.109 0.000 0.804 131 E CB -0.475 29.315 29.700 0.150 0.000 0.745 131 E HN 0.517 nan 8.360 nan 0.000 0.458 132 I N 0.401 120.971 120.570 -0.000 0.000 2.315 132 I HA -0.221 3.949 4.170 -0.001 0.000 0.248 132 I C 2.137 178.197 176.117 -0.096 0.000 1.117 132 I CA 1.272 62.565 61.300 -0.011 0.000 1.404 132 I CB -0.248 37.771 38.000 0.032 0.000 1.071 132 I HN 0.172 nan 8.210 nan 0.000 0.419 133 E N 0.920 121.081 120.200 -0.065 0.000 2.110 133 E HA -0.198 4.152 4.350 -0.001 0.000 0.193 133 E C 2.334 178.876 176.600 -0.097 0.000 0.988 133 E CA 1.233 57.591 56.400 -0.071 0.000 0.804 133 E CB -0.172 29.504 29.700 -0.040 0.000 0.745 133 E HN 0.508 nan 8.360 nan 0.000 0.458 134 A N 1.408 124.174 122.820 -0.091 0.000 1.930 134 A HA -0.088 4.231 4.320 -0.001 0.000 0.217 134 A C 2.354 179.797 177.584 -0.234 0.000 1.175 134 A CA 1.567 53.553 52.037 -0.085 0.000 0.627 134 A CB -0.533 18.476 19.000 0.016 0.000 0.815 134 A HN 0.291 nan 8.150 nan 0.000 0.443 135 A N 0.205 122.703 122.820 -0.537 0.000 1.855 135 A HA -0.037 4.282 4.320 -0.001 0.000 0.215 135 A C 1.970 179.282 177.584 -0.453 0.000 1.191 135 A CA 1.593 53.018 52.037 -1.020 0.000 0.613 135 A CB -0.505 17.656 19.000 -1.398 0.000 0.829 135 A HN 0.384 nan 8.150 nan 0.000 0.442 136 I N 0.544 120.937 120.570 -0.295 0.000 2.208 136 I HA -0.206 3.964 4.170 -0.001 0.000 0.245 136 I C 2.061 178.106 176.117 -0.120 0.000 1.097 136 I CA 1.900 63.097 61.300 -0.172 0.000 1.363 136 I CB -1.558 36.370 38.000 -0.120 0.000 1.051 136 I HN 0.316 nan 8.210 nan 0.000 0.413 137 D N 0.780 121.116 120.400 -0.107 0.000 2.144 137 D HA -0.138 4.502 4.640 -0.001 0.000 0.199 137 D C 2.364 178.633 176.300 -0.052 0.000 0.984 137 D CA 1.036 54.997 54.000 -0.065 0.000 0.834 137 D CB 0.022 40.793 40.800 -0.048 0.000 0.955 137 D HN 0.258 nan 8.370 nan 0.000 0.465 138 L N -0.295 120.892 121.223 -0.059 0.000 2.095 138 L HA 0.023 4.363 4.340 -0.001 0.000 0.204 138 L C 2.434 179.285 176.870 -0.031 0.000 1.080 138 L CA 1.060 55.885 54.840 -0.025 0.000 0.759 138 L CB -0.282 41.790 42.059 0.022 0.000 0.914 138 L HN -0.007 nan 8.230 nan 0.000 0.439 139 A N 0.664 123.447 122.820 -0.062 0.000 2.016 139 A HA -0.164 4.155 4.320 -0.001 0.000 0.217 139 A C 2.241 179.803 177.584 -0.036 0.000 1.162 139 A CA 1.262 53.269 52.037 -0.050 0.000 0.662 139 A CB -0.399 18.547 19.000 -0.090 0.000 0.812 139 A HN 0.481 nan 8.150 nan 0.000 0.450 140 K N -0.177 120.197 120.400 -0.043 0.000 2.360 140 K HA -0.145 4.174 4.320 -0.001 0.000 0.201 140 K C 0.842 177.430 176.600 -0.021 0.000 1.046 140 K CA 1.448 57.716 56.287 -0.031 0.000 0.945 140 K CB -0.126 32.353 32.500 -0.035 0.000 0.750 140 K HN 0.277 nan 8.250 nan 0.000 0.464 141 E N 1.358 121.547 120.200 -0.019 0.000 2.268 141 E HA -0.130 4.219 4.350 -0.001 0.000 0.195 141 E C 0.842 177.436 176.600 -0.009 0.000 0.995 141 E CA 1.017 57.409 56.400 -0.013 0.000 0.836 141 E CB 0.028 29.721 29.700 -0.011 0.000 0.763 141 E HN 0.519 nan 8.360 nan 0.000 0.491 142 D N -0.209 120.186 120.400 -0.008 0.000 2.455 142 D HA 0.158 4.797 4.640 -0.001 0.000 0.228 142 D C 1.155 177.455 176.300 -0.000 0.000 1.070 142 D CA 0.123 54.120 54.000 -0.004 0.000 0.881 142 D CB 1.041 41.839 40.800 -0.002 0.000 1.087 142 D HN 0.235 nan 8.370 nan 0.000 0.498 143 I N -1.722 118.847 120.570 -0.001 0.000 3.042 143 I HA 0.584 4.754 4.170 -0.001 0.000 0.310 143 I C -0.965 175.151 176.117 -0.002 0.000 1.117 143 I CA -1.005 60.298 61.300 0.004 0.000 1.003 143 I CB 2.673 40.682 38.000 0.015 0.000 1.228 143 I HN -0.242 nan 8.210 nan 0.000 0.443 144 S N 2.238 117.939 115.700 0.002 0.000 2.293 144 S HA 0.515 4.984 4.470 -0.001 0.000 0.154 144 S C -2.582 172.020 174.600 0.002 0.000 1.602 144 S CA -0.866 57.332 58.200 -0.002 0.000 1.260 144 S CB 0.106 63.303 63.200 -0.004 0.000 1.270 144 S HN 0.661 nan 8.310 nan 0.000 0.416 145 P HA 0.328 nan 4.420 nan 0.000 0.276 145 P C -0.011 177.290 177.300 0.002 0.000 1.261 145 P CA -0.588 62.519 63.100 0.010 0.000 0.800 145 P CB 0.929 32.638 31.700 0.015 0.000 1.066 146 K N -0.940 119.462 120.400 0.005 0.000 2.358 146 K HA 0.259 4.579 4.320 -0.001 0.000 0.197 146 K C 0.253 176.849 176.600 -0.007 0.000 1.025 146 K CA -0.275 56.011 56.287 -0.001 0.000 1.104 146 K CB 0.133 32.634 32.500 0.002 0.000 0.855 146 K HN 0.450 nan 8.250 nan 0.000 0.531 147 S N 0.278 115.972 115.700 -0.009 0.000 2.550 147 S HA 0.592 5.061 4.470 -0.001 0.000 0.270 147 S C -1.202 173.378 174.600 -0.033 0.000 1.145 147 S CA -0.952 57.233 58.200 -0.025 0.000 0.852 147 S CB 1.750 64.930 63.200 -0.034 0.000 1.119 147 S HN 0.299 nan 8.310 nan 0.000 0.465 148 I N 0.749 121.289 120.570 -0.050 0.000 2.686 148 I HA 0.598 4.767 4.170 -0.001 0.000 0.295 148 I C -1.356 174.712 176.117 -0.081 0.000 1.114 148 I CA -0.449 60.816 61.300 -0.059 0.000 1.038 148 I CB 1.982 39.957 38.000 -0.042 0.000 1.238 148 I HN 0.992 nan 8.210 nan 0.000 0.420 149 E N 7.632 127.771 120.200 -0.102 0.000 2.165 149 E HA 0.449 4.798 4.350 -0.001 0.000 0.266 149 E C -1.527 175.049 176.600 -0.040 0.000 0.889 149 E CA -0.729 55.614 56.400 -0.096 0.000 0.756 149 E CB 1.562 31.171 29.700 -0.152 0.000 1.131 149 E HN 0.587 nan 8.360 nan 0.000 0.411 150 I N 4.419 124.996 120.570 0.011 0.000 2.297 150 I HA 0.165 4.335 4.170 -0.001 0.000 0.291 150 I C -0.156 176.017 176.117 0.093 0.000 1.033 150 I CA -0.499 60.851 61.300 0.083 0.000 1.253 150 I CB 0.763 38.845 38.000 0.135 0.000 1.396 150 I HN 0.391 nan 8.210 nan 0.000 0.476 151 N N 8.014 126.774 118.700 0.100 0.000 2.501 151 N HA 0.348 5.087 4.740 -0.001 0.000 0.245 151 N C -1.078 174.501 175.510 0.115 0.000 0.974 151 N CA -0.391 52.712 53.050 0.088 0.000 0.941 151 N CB 0.771 39.307 38.487 0.081 0.000 1.122 151 N HN 0.478 nan 8.380 nan 0.000 0.507 152 L N 3.535 124.765 121.223 0.011 0.000 2.312 152 L HA 0.306 4.646 4.340 -0.001 0.000 0.287 152 L C -0.160 176.684 176.870 -0.043 0.000 1.091 152 L CA -0.811 53.919 54.840 -0.184 0.000 0.846 152 L CB 0.464 42.189 42.059 -0.556 0.000 1.219 152 L HN 0.411 nan 8.230 nan 0.000 0.439 153 L N 4.391 125.730 121.223 0.194 0.000 2.358 153 L HA 0.676 5.015 4.340 -0.001 0.000 0.274 153 L C 0.250 177.326 176.870 0.344 0.000 1.136 153 L CA 0.241 55.215 54.840 0.224 0.000 0.970 153 L CB 0.164 42.337 42.059 0.190 0.000 1.314 153 L HN 0.536 nan 8.230 nan 0.000 0.427 154 G N 2.396 111.398 108.800 0.336 0.000 2.601 154 G HA2 0.367 4.327 3.960 -0.001 0.000 0.291 154 G HA3 0.367 4.327 3.960 -0.001 0.000 0.291 154 G C -1.328 173.743 174.900 0.285 0.000 1.456 154 G CA -0.618 44.714 45.100 0.385 0.000 0.804 154 G HN 0.435 nan 8.290 nan 0.000 0.499 155 C N 0.889 120.342 119.300 0.255 0.000 2.652 155 C HA 0.380 4.840 4.460 -0.001 0.000 0.412 155 C C 0.844 175.972 174.990 0.230 0.000 1.294 155 C CA -0.289 58.872 59.018 0.238 0.000 2.127 155 C CB 0.013 27.904 27.740 0.251 0.000 2.691 155 C HN 0.870 nan 8.230 nan 0.000 0.615 156 N N 1.342 120.174 118.700 0.220 0.000 2.740 156 N HA -0.146 4.593 4.740 -0.001 0.000 0.248 156 N C 0.114 175.803 175.510 0.298 0.000 1.062 156 N CA 0.691 53.898 53.050 0.261 0.000 0.704 156 N CB -0.560 38.092 38.487 0.276 0.000 0.968 156 N HN 0.663 nan 8.380 nan 0.000 0.547 157 M N -1.319 118.425 119.600 0.241 0.000 2.333 157 M HA 0.277 4.756 4.480 -0.001 0.000 0.257 157 M C 0.094 176.636 176.300 0.403 0.000 1.078 157 M CA 0.210 55.633 55.300 0.205 0.000 1.005 157 M CB -0.239 32.382 32.600 0.034 0.000 1.444 157 M HN 0.185 nan 8.290 nan 0.000 0.496 158 F N -0.409 119.674 119.950 0.221 0.000 2.601 158 F HA 0.600 5.127 4.527 -0.000 0.000 0.309 158 F C -0.743 174.873 175.800 -0.307 0.000 1.089 158 F CA -0.844 57.200 58.000 0.074 0.000 0.940 158 F CB 1.759 40.675 39.000 -0.141 0.000 1.273 158 F HN -0.187 nan 8.300 nan 0.000 0.450 159 S N 3.339 118.157 115.700 -1.470 0.000 2.541 159 S HA 0.390 4.860 4.470 -0.001 0.000 0.271 159 S C -0.605 173.238 174.600 -1.262 0.000 1.133 159 S CA -0.400 57.028 58.200 -1.287 0.000 0.876 159 S CB 0.853 63.094 63.200 -1.599 0.000 1.105 159 S HN 0.606 nan 8.310 nan 0.000 0.470 160 Y N 2.121 122.110 120.300 -0.518 0.000 2.511 160 Y HA 0.060 4.609 4.550 -0.001 0.000 0.279 160 Y C 2.665 178.438 175.900 -0.212 0.000 1.157 160 Y CA 0.929 58.876 58.100 -0.256 0.000 1.300 160 Y CB 0.055 38.490 38.460 -0.041 0.000 1.052 160 Y HN 0.777 nan 8.280 nan 0.000 0.529 161 S N 0.353 115.961 115.700 -0.152 0.000 2.423 161 S HA -0.078 4.392 4.470 -0.001 0.000 0.231 161 S C 0.856 175.407 174.600 -0.082 0.000 1.014 161 S CA 0.666 58.808 58.200 -0.098 0.000 0.965 161 S CB -1.036 62.090 63.200 -0.123 0.000 0.785 161 S HN 0.429 nan 8.310 nan 0.000 0.495 162 I N -1.086 119.402 120.570 -0.137 0.000 3.474 162 I HA 0.578 4.748 4.170 -0.001 0.000 0.294 162 I C -0.671 175.414 176.117 -0.054 0.000 1.185 162 I CA -1.526 59.741 61.300 -0.056 0.000 1.003 162 I CB 0.814 38.817 38.000 0.004 0.000 1.327 162 I HN -0.131 nan 8.210 nan 0.000 0.541 163 N N 0.345 119.041 118.700 -0.006 0.000 2.498 163 N HA 0.223 4.962 4.740 -0.001 0.000 0.287 163 N C 0.747 176.273 175.510 0.026 0.000 1.097 163 N CA -0.512 52.549 53.050 0.019 0.000 0.973 163 N CB 2.333 40.841 38.487 0.035 0.000 1.153 163 N HN 0.566 nan 8.380 nan 0.000 0.472 164 V N 2.252 122.206 119.914 0.068 0.000 2.380 164 V HA -0.250 3.870 4.120 -0.001 0.000 0.251 164 V C 2.034 178.198 176.094 0.117 0.000 1.063 164 V CA 1.943 64.323 62.300 0.133 0.000 1.055 164 V CB -0.524 31.415 31.823 0.193 0.000 0.657 164 V HN 0.819 nan 8.190 nan 0.000 0.455 165 E N -0.260 119.992 120.200 0.086 0.000 2.401 165 E HA -0.261 4.088 4.350 -0.001 0.000 0.199 165 E C 1.639 178.273 176.600 0.057 0.000 1.023 165 E CA 1.629 58.072 56.400 0.072 0.000 0.859 165 E CB -0.310 29.426 29.700 0.061 0.000 0.780 165 E HN 0.798 nan 8.360 nan 0.000 0.523 166 E N 0.990 121.225 120.200 0.058 0.000 2.452 166 E HA 0.014 4.363 4.350 -0.001 0.000 0.197 166 E C 0.439 177.082 176.600 0.072 0.000 1.022 166 E CA 0.514 56.946 56.400 0.053 0.000 0.890 166 E CB 0.490 30.220 29.700 0.050 0.000 0.918 166 E HN 0.378 nan 8.360 nan 0.000 0.496 167 T N -2.317 112.299 114.554 0.103 0.000 2.860 167 T HA -0.002 4.348 4.350 -0.001 0.000 0.299 167 T C 0.894 175.694 174.700 0.166 0.000 1.045 167 T CA -0.538 61.660 62.100 0.163 0.000 1.071 167 T CB 0.798 69.794 68.868 0.213 0.000 0.985 167 T HN 0.103 nan 8.240 nan 0.000 0.537 168 Y N 3.193 123.519 120.300 0.044 0.000 2.081 168 Y HA -0.049 4.500 4.550 -0.001 0.000 0.280 168 Y C -0.647 175.277 175.900 0.039 0.000 1.163 168 Y CA 2.028 60.143 58.100 0.025 0.000 1.135 168 Y CB -1.161 37.302 38.460 0.004 0.000 0.970 168 Y HN 0.544 nan 8.280 nan 0.000 0.498 169 P HA -0.116 nan 4.420 nan 0.000 0.216 169 P C 1.679 179.038 177.300 0.098 0.000 1.153 169 P CA 2.231 65.440 63.100 0.182 0.000 0.848 169 P CB -0.469 31.333 31.700 0.170 0.000 0.787 170 G N 0.837 109.719 108.800 0.137 0.000 2.440 170 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.218 170 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.218 170 G C 1.630 176.553 174.900 0.039 0.000 1.154 170 G CA 0.818 45.980 45.100 0.103 0.000 0.767 170 G HN 0.291 nan 8.290 nan 0.000 0.552 171 K N -0.461 119.936 120.400 -0.006 0.000 2.103 171 K HA 0.093 4.413 4.320 -0.001 0.000 0.204 171 K C 2.345 178.881 176.600 -0.108 0.000 1.052 171 K CA 0.631 56.880 56.287 -0.062 0.000 0.945 171 K CB -0.270 32.169 32.500 -0.102 0.000 0.722 171 K HN 0.243 nan 8.250 nan 0.000 0.443 172 L N 1.571 122.696 121.223 -0.162 0.000 2.042 172 L HA -0.180 4.160 4.340 -0.001 0.000 0.210 172 L C 2.078 178.907 176.870 -0.068 0.000 1.076 172 L CA 1.374 56.118 54.840 -0.159 0.000 0.749 172 L CB -0.506 41.459 42.059 -0.156 0.000 0.893 172 L HN 0.105 nan 8.230 nan 0.000 0.432 173 L N -0.741 120.467 121.223 -0.026 0.000 1.976 173 L HA -0.195 4.145 4.340 -0.001 0.000 0.209 173 L C 2.365 179.225 176.870 -0.017 0.000 1.071 173 L CA 1.924 56.763 54.840 -0.003 0.000 0.746 173 L CB -0.806 41.274 42.059 0.036 0.000 0.890 173 L HN 0.282 nan 8.230 nan 0.000 0.432 174 L N -0.391 120.829 121.223 -0.006 0.000 2.129 174 L HA -0.273 4.066 4.340 -0.001 0.000 0.212 174 L C 2.577 179.419 176.870 -0.046 0.000 1.087 174 L CA 1.807 56.636 54.840 -0.019 0.000 0.757 174 L CB -0.596 41.463 42.059 0.000 0.000 0.896 174 L HN 0.320 nan 8.230 nan 0.000 0.434 175 K N -0.068 120.301 120.400 -0.052 0.000 2.103 175 K HA -0.097 4.223 4.320 -0.001 0.000 0.204 175 K C 1.641 178.207 176.600 -0.056 0.000 1.052 175 K CA 1.489 57.741 56.287 -0.058 0.000 0.945 175 K CB 0.111 32.567 32.500 -0.073 0.000 0.722 175 K HN 0.284 nan 8.250 nan 0.000 0.443 176 V N -1.006 118.876 119.914 -0.053 0.000 3.565 176 V HA 0.076 4.195 4.120 -0.001 0.000 0.260 176 V C 1.843 177.903 176.094 -0.057 0.000 1.231 176 V CA 0.687 62.958 62.300 -0.049 0.000 1.100 176 V CB -0.234 31.566 31.823 -0.038 0.000 0.807 176 V HN 0.286 nan 8.190 nan 0.000 0.454 177 K N 1.074 121.434 120.400 -0.067 0.000 2.103 177 K HA -0.209 4.111 4.320 -0.001 0.000 0.207 177 K C 1.510 178.051 176.600 -0.099 0.000 1.048 177 K CA 2.183 58.420 56.287 -0.084 0.000 0.930 177 K CB -0.541 31.891 32.500 -0.114 0.000 0.716 177 K HN 0.401 nan 8.250 nan 0.000 0.444 178 D N 1.223 121.561 120.400 -0.103 0.000 2.103 178 D HA -0.119 4.520 4.640 -0.001 0.000 0.199 178 D C 1.892 178.150 176.300 -0.070 0.000 0.978 178 D CA 1.183 55.125 54.000 -0.097 0.000 0.829 178 D CB -0.090 40.654 40.800 -0.094 0.000 0.981 178 D HN 0.162 nan 8.370 nan 0.000 0.464 179 K N 1.156 121.519 120.400 -0.061 0.000 2.097 179 K HA -0.055 4.264 4.320 -0.001 0.000 0.206 179 K C 2.067 178.636 176.600 -0.051 0.000 1.049 179 K CA 0.683 56.940 56.287 -0.051 0.000 0.933 179 K CB -0.457 32.016 32.500 -0.046 0.000 0.717 179 K HN 0.128 nan 8.250 nan 0.000 0.442 180 I N -0.070 120.468 120.570 -0.054 0.000 2.142 180 I HA -0.285 3.884 4.170 -0.001 0.000 0.240 180 I C 2.019 178.107 176.117 -0.048 0.000 1.078 180 I CA 1.434 62.703 61.300 -0.051 0.000 1.343 180 I CB -0.323 37.648 38.000 -0.048 0.000 1.046 180 I HN 0.096 nan 8.210 nan 0.000 0.405 181 S N -0.027 115.642 115.700 -0.052 0.000 2.382 181 S HA -0.239 4.230 4.470 -0.001 0.000 0.228 181 S C 1.889 176.465 174.600 -0.041 0.000 1.027 181 S CA 1.447 59.619 58.200 -0.046 0.000 0.991 181 S CB -0.329 62.838 63.200 -0.055 0.000 0.823 181 S HN 0.477 nan 8.310 nan 0.000 0.469 182 E N 1.220 121.394 120.200 -0.044 0.000 2.031 182 E HA -0.158 4.192 4.350 -0.001 0.000 0.193 182 E C 1.976 178.555 176.600 -0.034 0.000 0.994 182 E CA 1.091 57.468 56.400 -0.038 0.000 0.800 182 E CB -0.200 29.477 29.700 -0.039 0.000 0.752 182 E HN 0.432 nan 8.360 nan 0.000 0.447 183 L N -0.251 120.950 121.223 -0.037 0.000 2.056 183 L HA -0.052 4.288 4.340 -0.001 0.000 0.207 183 L C 1.318 178.168 176.870 -0.034 0.000 1.078 183 L CA 0.765 55.583 54.840 -0.037 0.000 0.749 183 L CB -0.006 42.026 42.059 -0.044 0.000 0.901 183 L HN 0.217 nan 8.230 nan 0.000 0.433 184 M N -0.460 119.119 119.600 -0.035 0.000 2.065 184 M HA 0.221 4.701 4.480 -0.001 0.000 0.308 184 M C -1.900 174.385 176.300 -0.026 0.000 0.939 184 M CA -1.540 53.742 55.300 -0.029 0.000 0.890 184 M CB 1.735 34.316 32.600 -0.031 0.000 1.383 184 M HN -0.246 nan 8.290 nan 0.000 0.381 185 P HA -0.131 nan 4.420 nan 0.000 0.221 185 P C 1.208 178.499 177.300 -0.016 0.000 1.145 185 P CA 1.216 64.304 63.100 -0.020 0.000 0.795 185 P CB 0.041 31.731 31.700 -0.017 0.000 0.775 186 S N -1.143 114.549 115.700 -0.014 0.000 2.469 186 S HA -0.070 4.400 4.470 -0.001 0.000 0.238 186 S C 0.916 175.510 174.600 -0.010 0.000 0.998 186 S CA 0.604 58.798 58.200 -0.010 0.000 0.957 186 S CB -1.080 62.115 63.200 -0.007 0.000 0.764 186 S HN 0.102 nan 8.310 nan 0.000 0.514 187 I N 3.471 124.032 120.570 -0.015 0.000 2.297 187 I HA 0.218 4.388 4.170 -0.001 0.000 0.291 187 I C 0.468 176.575 176.117 -0.016 0.000 1.033 187 I CA -0.563 60.727 61.300 -0.016 0.000 1.253 187 I CB 1.133 39.119 38.000 -0.023 0.000 1.396 187 I HN 0.227 nan 8.210 nan 0.000 0.476 188 S N 4.710 120.405 115.700 -0.008 0.000 2.600 188 S HA 0.134 4.603 4.470 -0.001 0.000 0.265 188 S C 0.695 175.294 174.600 -0.001 0.000 1.325 188 S CA -0.552 57.646 58.200 -0.002 0.000 1.002 188 S CB 1.371 64.579 63.200 0.012 0.000 0.921 188 S HN 0.649 nan 8.310 nan 0.000 0.554 189 Q N 0.386 120.184 119.800 -0.003 0.000 2.436 189 Q HA -0.071 4.268 4.340 -0.001 0.000 0.209 189 Q C 0.610 176.663 176.000 0.089 0.000 0.965 189 Q CA 1.017 56.808 55.803 -0.021 0.000 0.910 189 Q CB -0.143 28.508 28.738 -0.144 0.000 0.980 189 Q HN 0.884 nan 8.270 nan 0.000 0.491 190 D N -1.452 119.025 120.400 0.127 0.000 2.342 190 D HA 0.006 4.645 4.640 -0.001 0.000 0.221 190 D C 0.428 176.759 176.300 0.053 0.000 1.101 190 D CA 0.086 54.172 54.000 0.143 0.000 0.837 190 D CB 0.391 41.268 40.800 0.128 0.000 0.938 190 D HN -0.166 nan 8.370 nan 0.000 0.508 191 S N 0.094 115.809 115.700 0.025 0.000 2.651 191 S HA 0.322 4.792 4.470 -0.001 0.000 0.246 191 S C 0.378 174.963 174.600 -0.026 0.000 1.039 191 S CA -0.506 57.687 58.200 -0.011 0.000 1.013 191 S CB 0.256 63.449 63.200 -0.011 0.000 0.861 191 S HN 0.253 nan 8.310 nan 0.000 0.485 192 I N 2.154 122.717 120.570 -0.012 0.000 2.382 192 I HA 0.497 4.667 4.170 -0.001 0.000 0.286 192 I C -0.792 175.311 176.117 -0.023 0.000 1.002 192 I CA -0.489 60.799 61.300 -0.021 0.000 1.135 192 I CB 1.578 39.571 38.000 -0.011 0.000 1.288 192 I HN 0.043 nan 8.210 nan 0.000 0.448 193 I N 6.489 127.026 120.570 -0.054 0.000 2.509 193 I HA 0.454 4.623 4.170 -0.001 0.000 0.293 193 I C -0.627 175.480 176.117 -0.017 0.000 1.020 193 I CA -0.990 60.273 61.300 -0.061 0.000 1.088 193 I CB 2.497 40.384 38.000 -0.189 0.000 1.267 193 I HN 0.155 nan 8.210 nan 0.000 0.430 194 V N 4.530 124.454 119.914 0.016 0.000 2.417 194 V HA 0.442 4.561 4.120 -0.001 0.000 0.291 194 V C 0.059 176.179 176.094 0.044 0.000 1.024 194 V CA -0.426 61.894 62.300 0.034 0.000 0.861 194 V CB 1.750 33.593 31.823 0.034 0.000 0.985 194 V HN 0.878 nan 8.190 nan 0.000 0.436 195 S N 3.676 119.411 115.700 0.057 0.000 2.532 195 S HA 0.977 5.447 4.470 -0.001 0.000 0.301 195 S C -0.481 174.096 174.600 -0.038 0.000 1.083 195 S CA -0.269 57.958 58.200 0.046 0.000 1.025 195 S CB 2.258 65.558 63.200 0.168 0.000 1.056 195 S HN 1.439 nan 8.310 nan 0.000 0.494 196 A N 1.965 124.719 122.820 -0.109 0.000 2.606 196 A HA 0.721 5.041 4.320 -0.001 0.000 0.293 196 A C -1.284 176.251 177.584 -0.082 0.000 1.082 196 A CA -1.080 50.907 52.037 -0.084 0.000 0.685 196 A CB 1.125 20.106 19.000 -0.032 0.000 1.284 196 A HN 0.814 nan 8.150 nan 0.000 0.408 197 N N 0.854 119.549 118.700 -0.008 0.000 2.430 197 N HA 0.228 4.967 4.740 -0.001 0.000 0.292 197 N C 0.468 175.972 175.510 -0.009 0.000 1.051 197 N CA -0.362 52.688 53.050 0.000 0.000 0.917 197 N CB 1.887 40.410 38.487 0.059 0.000 1.164 197 N HN 0.732 nan 8.380 nan 0.000 0.484 198 Q N 1.027 120.734 119.800 -0.155 0.000 2.046 198 Q HA -0.094 4.246 4.340 -0.001 0.000 0.200 198 Q C 0.064 175.679 176.000 -0.641 0.000 0.975 198 Q CA 1.758 57.248 55.803 -0.521 0.000 0.836 198 Q CB 0.079 28.242 28.738 -0.958 0.000 0.896 198 Q HN 0.585 nan 8.270 nan 0.000 0.428 199 Y N -0.347 120.025 120.300 0.120 0.000 3.175 199 Y HA 0.288 4.838 4.550 -0.001 0.000 0.313 199 Y C -0.013 175.956 175.900 0.114 0.000 1.525 199 Y CA -1.231 56.928 58.100 0.099 0.000 0.992 199 Y CB 0.291 38.779 38.460 0.047 0.000 1.347 199 Y HN -0.198 nan 8.280 nan 0.000 0.691 200 E N 0.752 121.128 120.200 0.293 0.000 2.338 200 E HA 0.430 4.779 4.350 -0.001 0.000 0.272 200 E C -1.313 175.460 176.600 0.288 0.000 1.029 200 E CA -0.306 56.242 56.400 0.247 0.000 0.872 200 E CB 1.792 31.584 29.700 0.152 0.000 1.015 200 E HN 0.256 nan 8.360 nan 0.000 0.417 201 V N 3.626 123.781 119.914 0.401 0.000 3.049 201 V HA 0.636 4.756 4.120 -0.001 0.000 0.309 201 V C -1.349 174.963 176.094 0.363 0.000 1.148 201 V CA -0.611 61.944 62.300 0.426 0.000 0.990 201 V CB 2.025 33.994 31.823 0.242 0.000 1.039 201 V HN 0.828 nan 8.190 nan 0.000 0.430 202 R N 4.919 125.552 120.500 0.222 0.000 2.799 202 R HA 0.648 4.988 4.340 -0.001 0.000 0.270 202 R C -1.860 174.417 176.300 -0.039 0.000 1.010 202 R CA -0.955 55.112 56.100 -0.055 0.000 0.916 202 R CB 1.753 31.793 30.300 -0.432 0.000 1.228 202 R HN 0.474 nan 8.270 nan 0.000 0.469 203 I N 3.391 123.919 120.570 -0.070 0.000 2.315 203 I HA 0.146 4.316 4.170 -0.001 0.000 0.291 203 I C -0.007 176.047 176.117 -0.104 0.000 1.006 203 I CA -0.725 60.542 61.300 -0.055 0.000 1.265 203 I CB 0.695 38.673 38.000 -0.038 0.000 1.387 203 I HN 0.765 nan 8.210 nan 0.000 0.475 204 N N 4.113 122.758 118.700 -0.091 0.000 2.322 204 N HA 0.006 4.746 4.740 -0.001 0.000 0.270 204 N C 0.920 176.374 175.510 -0.094 0.000 1.286 204 N CA -0.148 52.836 53.050 -0.111 0.000 0.948 204 N CB 0.123 38.559 38.487 -0.085 0.000 1.164 204 N HN 0.488 nan 8.380 nan 0.000 0.551 205 S N -2.082 113.564 115.700 -0.090 0.000 2.547 205 S HA -0.081 4.388 4.470 -0.001 0.000 0.235 205 S C 0.440 174.993 174.600 -0.078 0.000 0.980 205 S CA 0.719 58.870 58.200 -0.082 0.000 0.941 205 S CB -0.618 62.543 63.200 -0.066 0.000 0.763 205 S HN 0.726 nan 8.310 nan 0.000 0.532 206 E N 0.437 120.597 120.200 -0.068 0.000 2.558 206 E HA 0.387 4.737 4.350 -0.001 0.000 0.205 206 E C 0.868 177.431 176.600 -0.062 0.000 1.006 206 E CA 0.011 56.373 56.400 -0.064 0.000 0.961 206 E CB 0.421 30.091 29.700 -0.049 0.000 1.044 206 E HN 0.553 nan 8.360 nan 0.000 0.465 207 G N 2.307 111.069 108.800 -0.062 0.000 2.143 207 G HA2 -0.320 3.639 3.960 -0.001 0.000 0.248 207 G HA3 -0.320 3.639 3.960 -0.001 0.000 0.248 207 G C 0.038 174.926 174.900 -0.020 0.000 0.991 207 G CA -0.117 44.956 45.100 -0.046 0.000 0.689 207 G HN 0.153 nan 8.290 nan 0.000 0.522 208 R N -0.224 120.264 120.500 -0.019 0.000 2.460 208 R HA 0.510 4.850 4.340 -0.001 0.000 0.303 208 R C 0.550 176.859 176.300 0.015 0.000 0.968 208 R CA -0.936 55.166 56.100 0.002 0.000 0.889 208 R CB 1.371 31.672 30.300 0.002 0.000 1.123 208 R HN 0.278 nan 8.270 nan 0.000 0.455 209 R N 2.133 122.656 120.500 0.037 0.000 2.442 209 R HA 0.029 4.368 4.340 -0.001 0.000 0.291 209 R C -0.628 175.728 176.300 0.093 0.000 1.069 209 R CA 0.489 56.627 56.100 0.063 0.000 1.022 209 R CB 0.627 30.970 30.300 0.072 0.000 0.976 209 R HN 0.598 nan 8.270 nan 0.000 0.443 210 E N 3.843 124.132 120.200 0.147 0.000 2.312 210 E HA 0.376 4.725 4.350 -0.001 0.000 0.267 210 E C -0.961 175.885 176.600 0.409 0.000 0.894 210 E CA -0.868 55.684 56.400 0.252 0.000 0.773 210 E CB 2.112 31.985 29.700 0.288 0.000 1.241 210 E HN 0.402 nan 8.360 nan 0.000 0.432 211 L N 1.931 123.341 121.223 0.311 0.000 2.333 211 L HA 0.444 4.784 4.340 -0.001 0.000 0.269 211 L C -0.898 175.890 176.870 -0.137 0.000 1.010 211 L CA -1.212 53.720 54.840 0.153 0.000 0.818 211 L CB 1.357 43.458 42.059 0.069 0.000 1.306 211 L HN 0.301 nan 8.230 nan 0.000 0.430 212 L N 2.863 123.760 121.223 -0.543 0.000 2.255 212 L HA 0.300 4.639 4.340 -0.001 0.000 0.289 212 L C -0.247 176.349 176.870 -0.456 0.000 1.046 212 L CA -0.210 54.082 54.840 -0.913 0.000 0.816 212 L CB 0.415 41.712 42.059 -1.270 0.000 1.197 212 L HN 0.552 nan 8.230 nan 0.000 0.427 213 D N 2.359 122.531 120.400 -0.381 0.000 2.423 213 D HA 0.076 4.715 4.640 -0.001 0.000 0.255 213 D C 1.058 177.149 176.300 -0.349 0.000 1.174 213 D CA 0.087 53.867 54.000 -0.367 0.000 1.008 213 D CB 0.271 40.835 40.800 -0.393 0.000 1.101 213 D HN 0.696 nan 8.370 nan 0.000 0.516 214 H N -2.252 116.728 119.070 -0.150 0.000 2.563 214 H HA 0.083 4.639 4.556 -0.001 0.000 0.272 214 H C 1.246 176.509 175.328 -0.108 0.000 1.005 214 H CA 0.810 56.773 56.048 -0.142 0.000 1.171 214 H CB -0.438 29.248 29.762 -0.128 0.000 1.351 214 H HN 0.484 nan 8.280 nan 0.000 0.602 215 S N 0.963 116.611 115.700 -0.086 0.000 2.528 215 S HA 0.308 4.778 4.470 -0.001 0.000 0.219 215 S C 1.967 176.530 174.600 -0.062 0.000 0.985 215 S CA 0.490 58.670 58.200 -0.033 0.000 0.914 215 S CB -0.068 63.102 63.200 -0.050 0.000 0.776 215 S HN 0.663 nan 8.310 nan 0.000 0.526 216 G N 0.304 109.031 108.800 -0.121 0.000 2.141 216 G HA2 -0.200 3.760 3.960 -0.001 0.000 0.242 216 G HA3 -0.200 3.760 3.960 -0.001 0.000 0.242 216 G C -0.158 174.655 174.900 -0.146 0.000 0.982 216 G CA 0.338 45.359 45.100 -0.132 0.000 0.662 216 G HN 0.699 nan 8.290 nan 0.000 0.527 217 E N -0.677 119.427 120.200 -0.160 0.000 2.204 217 E HA 0.506 4.856 4.350 -0.001 0.000 0.276 217 E C -0.516 175.994 176.600 -0.150 0.000 0.974 217 E CA -1.277 55.073 56.400 -0.083 0.000 0.815 217 E CB 0.734 30.414 29.700 -0.034 0.000 1.119 217 E HN 0.247 nan 8.360 nan 0.000 0.393 218 W N 5.991 127.287 121.300 -0.007 0.000 2.358 218 W HA 0.305 4.964 4.660 -0.001 0.000 0.307 218 W C 0.025 176.540 176.519 -0.007 0.000 1.203 218 W CA -0.433 56.912 57.345 -0.001 0.000 1.279 218 W CB 0.382 29.847 29.460 0.008 0.000 1.264 218 W HN 0.359 nan 8.180 nan 0.000 0.474 219 I N 1.952 122.632 120.570 0.182 0.000 2.693 219 I HA 0.618 4.787 4.170 -0.001 0.000 0.303 219 I C -0.087 176.098 176.117 0.113 0.000 1.025 219 I CA -1.269 60.093 61.300 0.103 0.000 1.086 219 I CB 1.701 39.713 38.000 0.019 0.000 1.268 219 I HN 0.396 nan 8.210 nan 0.000 0.440 220 N N 3.060 121.805 118.700 0.076 0.000 2.538 220 N HA 0.257 4.996 4.740 -0.001 0.000 0.292 220 N C 0.468 176.006 175.510 0.047 0.000 1.262 220 N CA -0.758 52.331 53.050 0.066 0.000 0.976 220 N CB 0.647 39.162 38.487 0.048 0.000 1.161 220 N HN 0.797 nan 8.380 nan 0.000 0.598 221 K N -0.389 120.035 120.400 0.040 0.000 2.044 221 K HA -0.226 4.093 4.320 -0.001 0.000 0.210 221 K C 1.106 177.719 176.600 0.021 0.000 1.049 221 K CA 1.803 58.108 56.287 0.029 0.000 0.927 221 K CB -0.100 32.415 32.500 0.026 0.000 0.713 221 K HN 0.555 nan 8.250 nan 0.000 0.443 222 E N 0.600 120.811 120.200 0.018 0.000 2.047 222 E HA -0.158 4.192 4.350 -0.001 0.000 0.191 222 E C 1.876 178.482 176.600 0.011 0.000 0.987 222 E CA 1.573 57.981 56.400 0.013 0.000 0.799 222 E CB 0.002 29.709 29.700 0.011 0.000 0.752 222 E HN 0.379 nan 8.360 nan 0.000 0.449 223 E N 0.305 120.512 120.200 0.013 0.000 2.058 223 E HA -0.183 4.166 4.350 -0.001 0.000 0.194 223 E C 2.157 178.756 176.600 -0.001 0.000 0.997 223 E CA 1.334 57.737 56.400 0.006 0.000 0.801 223 E CB -0.122 29.584 29.700 0.009 0.000 0.746 223 E HN 0.059 nan 8.360 nan 0.000 0.450 224 S N 0.790 116.493 115.700 0.004 0.000 2.365 224 S HA -0.203 4.267 4.470 -0.001 0.000 0.225 224 S C 2.034 176.634 174.600 0.001 0.000 1.039 224 S CA 1.120 59.320 58.200 0.000 0.000 1.033 224 S CB -0.264 62.944 63.200 0.013 0.000 0.887 224 S HN 0.201 nan 8.310 nan 0.000 0.447 225 I N 0.926 121.499 120.570 0.005 0.000 2.226 225 I HA -0.171 3.999 4.170 -0.001 0.000 0.245 225 I C 2.031 178.151 176.117 0.004 0.000 1.100 225 I CA 1.171 62.474 61.300 0.005 0.000 1.374 225 I CB -0.310 37.694 38.000 0.007 0.000 1.057 225 I HN 0.242 nan 8.210 nan 0.000 0.413 226 I N 0.503 121.075 120.570 0.004 0.000 2.286 226 I HA -0.275 3.894 4.170 -0.001 0.000 0.248 226 I C 1.954 178.073 176.117 0.003 0.000 1.115 226 I CA 1.460 62.762 61.300 0.003 0.000 1.392 226 I CB -0.241 37.761 38.000 0.003 0.000 1.065 226 I HN 0.134 nan 8.210 nan 0.000 0.418 227 K N 0.262 120.661 120.400 -0.001 0.000 2.487 227 K HA -0.036 4.283 4.320 -0.001 0.000 0.192 227 K C -0.232 176.376 176.600 0.012 0.000 1.027 227 K CA 0.221 56.507 56.287 -0.000 0.000 1.054 227 K CB 0.084 32.568 32.500 -0.027 0.000 0.824 227 K HN 0.148 nan 8.250 nan 0.000 0.510 228 D N 0.897 121.303 120.400 0.010 0.000 2.772 228 D HA -0.194 4.445 4.640 -0.001 0.000 0.233 228 D C -0.573 175.741 176.300 0.024 0.000 1.143 228 D CA 0.984 54.993 54.000 0.015 0.000 0.700 228 D CB -1.239 39.571 40.800 0.016 0.000 1.076 228 D HN 0.315 nan 8.370 nan 0.000 0.430 229 I N 0.495 121.076 120.570 0.019 0.000 2.353 229 I HA 0.075 4.244 4.170 -0.001 0.000 0.293 229 I C 1.050 177.187 176.117 0.032 0.000 0.992 229 I CA -0.378 60.942 61.300 0.033 0.000 1.268 229 I CB 1.655 39.661 38.000 0.010 0.000 1.387 229 I HN -0.118 nan 8.210 nan 0.000 0.478 230 S N 3.783 119.514 115.700 0.051 0.000 2.498 230 S HA 0.004 4.473 4.470 -0.001 0.000 0.281 230 S C 1.251 175.861 174.600 0.017 0.000 1.265 230 S CA -0.159 58.057 58.200 0.027 0.000 1.071 230 S CB 0.779 64.005 63.200 0.044 0.000 0.894 230 S HN 0.727 nan 8.310 nan 0.000 0.491 231 S N 3.958 119.645 115.700 -0.022 0.000 2.383 231 S HA 0.049 4.519 4.470 -0.001 0.000 0.227 231 S C 0.436 175.009 174.600 -0.046 0.000 1.026 231 S CA 1.263 59.451 58.200 -0.021 0.000 0.981 231 S CB -0.407 62.771 63.200 -0.036 0.000 0.818 231 S HN 0.907 nan 8.310 nan 0.000 0.472 232 K N -0.952 119.376 120.400 -0.120 0.000 2.809 232 K HA 0.351 4.671 4.320 -0.001 0.000 0.293 232 K C -2.036 174.389 176.600 -0.291 0.000 1.061 232 K CA -1.072 55.115 56.287 -0.167 0.000 0.837 232 K CB 0.412 32.821 32.500 -0.152 0.000 1.524 232 K HN -0.123 nan 8.250 nan 0.000 0.370 233 E N 0.734 120.732 120.200 -0.337 0.000 2.207 233 E HA 0.350 4.700 4.350 -0.001 0.000 0.270 233 E C -1.214 175.166 176.600 -0.366 0.000 0.927 233 E CA -0.731 55.420 56.400 -0.414 0.000 0.799 233 E CB 0.939 30.237 29.700 -0.670 0.000 1.172 233 E HN 0.433 nan 8.360 nan 0.000 0.404 234 Y N 0.880 121.066 120.300 -0.190 0.000 2.331 234 Y HA 0.357 4.906 4.550 -0.001 0.000 0.338 234 Y C -0.013 175.794 175.900 -0.156 0.000 0.976 234 Y CA -1.101 56.913 58.100 -0.142 0.000 1.137 234 Y CB 0.774 39.190 38.460 -0.073 0.000 1.172 234 Y HN 0.300 nan 8.280 nan 0.000 0.478 235 I N 3.577 124.159 120.570 0.019 0.000 2.321 235 I HA 0.491 4.661 4.170 -0.001 0.000 0.291 235 I C 0.013 176.155 176.117 0.041 0.000 0.998 235 I CA -0.013 61.288 61.300 0.001 0.000 1.227 235 I CB 1.116 39.108 38.000 -0.014 0.000 1.368 235 I HN 0.594 nan 8.210 nan 0.000 0.466 236 S N 5.166 120.897 115.700 0.052 0.000 2.651 236 S HA 0.651 5.120 4.470 -0.001 0.000 0.279 236 S C -0.910 173.754 174.600 0.107 0.000 1.148 236 S CA -0.840 57.400 58.200 0.065 0.000 0.837 236 S CB 1.426 64.640 63.200 0.024 0.000 1.138 236 S HN 0.291 nan 8.310 nan 0.000 0.478 237 F N 2.509 122.455 119.950 -0.005 0.000 2.411 237 F HA 0.563 5.089 4.527 -0.001 0.000 0.350 237 F C 0.139 175.940 175.800 0.001 0.000 1.114 237 F CA -0.659 57.342 58.000 0.000 0.000 1.135 237 F CB 0.941 39.938 39.000 -0.005 0.000 1.120 237 F HN 0.721 nan 8.300 nan 0.000 0.495 238 N N 8.477 126.701 118.700 -0.793 0.000 2.817 238 N HA 0.294 5.033 4.740 -0.001 0.000 0.234 238 N C -2.872 172.139 175.510 -0.830 0.000 1.066 238 N CA -2.508 50.195 53.050 -0.577 0.000 0.926 238 N CB 0.503 38.795 38.487 -0.324 0.000 1.176 238 N HN 0.255 nan 8.380 nan 0.000 0.506 239 P HA 0.049 nan 4.420 nan 0.000 0.265 239 P C 0.381 177.596 177.300 -0.143 0.000 1.187 239 P CA 0.746 63.741 63.100 -0.174 0.000 0.766 239 P CB 0.407 32.170 31.700 0.106 0.000 0.820 240 K N -0.967 119.384 120.400 -0.081 0.000 3.456 240 K HA -0.106 4.214 4.320 -0.001 0.000 0.297 240 K C 0.689 177.238 176.600 -0.085 0.000 1.371 240 K CA 2.083 58.334 56.287 -0.060 0.000 0.916 240 K CB -2.868 29.605 32.500 -0.046 0.000 1.413 240 K HN 0.799 nan 8.250 nan 0.000 0.474 241 E N -2.339 117.778 120.200 -0.139 0.000 2.673 241 E HA 0.505 4.855 4.350 -0.001 0.000 0.215 241 E C 1.287 177.821 176.600 -0.110 0.000 0.935 241 E CA 1.265 57.596 56.400 -0.116 0.000 1.341 241 E CB -1.188 28.428 29.700 -0.140 0.000 1.277 241 E HN 2.427 nan 8.360 nan 0.000 0.667 242 N N -0.798 117.819 118.700 -0.139 0.000 2.701 242 N HA 0.169 4.908 4.740 -0.001 0.000 0.250 242 N C 0.365 175.874 175.510 -0.001 0.000 1.046 242 N CA 2.229 55.281 53.050 0.003 0.000 0.733 242 N CB -2.538 36.012 38.487 0.104 0.000 0.973 242 N HN 1.764 nan 8.380 nan 0.000 0.541 243 K N -0.224 120.010 120.400 -0.276 0.000 2.532 243 K HA 0.873 5.192 4.320 -0.001 0.000 0.265 243 K C 0.123 176.606 176.600 -0.194 0.000 0.948 243 K CA -0.174 56.053 56.287 -0.100 0.000 0.842 243 K CB 0.655 33.131 32.500 -0.041 0.000 1.392 243 K HN 1.570 nan 8.250 nan 0.000 0.436 244 I N -0.056 120.548 120.570 0.058 0.000 2.575 244 I HA 0.696 4.866 4.170 -0.001 0.000 0.285 244 I C 0.346 176.483 176.117 0.033 0.000 1.085 244 I CA -0.074 61.272 61.300 0.078 0.000 1.403 244 I CB 1.288 39.385 38.000 0.161 0.000 1.409 244 I HN 0.802 nan 8.210 nan 0.000 0.557 245 T N 2.694 117.262 114.554 0.023 0.000 2.864 245 T HA 0.800 5.150 4.350 -0.001 0.000 0.289 245 T C -0.493 174.247 174.700 0.066 0.000 1.082 245 T CA -0.778 61.349 62.100 0.044 0.000 1.009 245 T CB 1.857 70.732 68.868 0.012 0.000 1.234 245 T HN 0.543 nan 8.240 nan 0.000 0.526 246 V N 1.047 121.021 119.914 0.099 0.000 2.789 246 V HA 0.805 4.924 4.120 -0.001 0.000 0.311 246 V C -0.698 175.474 176.094 0.131 0.000 1.073 246 V CA -1.116 61.230 62.300 0.078 0.000 0.921 246 V CB 1.654 33.538 31.823 0.101 0.000 1.009 246 V HN 1.260 nan 8.190 nan 0.000 0.426 247 K N 0.748 121.203 120.400 0.092 0.000 2.532 247 K HA 0.723 5.042 4.320 -0.001 0.000 0.265 247 K C -0.646 175.977 176.600 0.038 0.000 0.948 247 K CA -0.499 55.849 56.287 0.103 0.000 0.842 247 K CB 2.130 34.688 32.500 0.097 0.000 1.392 247 K HN 0.551 nan 8.250 nan 0.000 0.436 248 S N 0.496 116.212 115.700 0.027 0.000 2.576 248 S HA 0.023 4.493 4.470 -0.001 0.000 0.276 248 S C 0.981 175.485 174.600 -0.159 0.000 1.339 248 S CA -0.262 57.899 58.200 -0.064 0.000 1.039 248 S CB 0.981 64.167 63.200 -0.024 0.000 0.902 248 S HN 0.824 nan 8.310 nan 0.000 0.516 249 K N 2.615 122.803 120.400 -0.353 0.000 2.057 249 K HA -0.124 4.195 4.320 -0.001 0.000 0.206 249 K C 1.407 177.943 176.600 -0.106 0.000 1.050 249 K CA 1.856 57.892 56.287 -0.419 0.000 0.935 249 K CB -0.210 31.953 32.500 -0.563 0.000 0.715 249 K HN 0.845 nan 8.250 nan 0.000 0.439 250 N N -0.285 118.367 118.700 -0.080 0.000 2.564 250 N HA -0.030 4.709 4.740 -0.001 0.000 0.202 250 N C 0.778 176.281 175.510 -0.011 0.000 1.052 250 N CA -0.157 52.878 53.050 -0.025 0.000 0.872 250 N CB -0.270 38.204 38.487 -0.021 0.000 1.303 250 N HN -0.047 nan 8.380 nan 0.000 0.440 251 L N 0.000 121.213 121.223 -0.017 0.000 2.949 251 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 251 L CA 0.000 54.834 54.840 -0.011 0.000 0.813 251 L CB 0.000 42.049 42.059 -0.017 0.000 0.961 251 L HN 0.000 nan 8.230 nan 0.000 0.502