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 2wmt_1_A DATA FIRST_RESID 8 DATA SEQUENCE DWDLVQTLGX XXXXEVQLAV NRVTEEAVAV KIVDMXXXXX XXXNIKKEIC DATA SEQUENCE INKMLNHENV VKFYGHRREX XIQYLFLEYC SGGELFDRIE PDIGMPEPDA DATA SEQUENCE QRFFHQLMAG VVYLHGIGIT HRDIKPENLL LDERDNLKIS DFGLATVFRY DATA SEQUENCE NNRERLLNKM CGTLPYVAPE LLKRREFHAE PVDVWSCGIV LTAMLAGELP DATA SEQUENCE WDQPSDSCQE YSDWKEKKTY LNPWKKIDSA PLALLHKILV ENPSARITIP DATA SEQUENCE DIKKDRWYNK PLK 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 D HA 0.000 nan 4.640 nan 0.000 0.175 8 D C 0.000 176.227 176.300 -0.121 0.000 2.045 8 D CA 0.000 53.943 54.000 -0.095 0.000 0.868 8 D CB 0.000 40.792 40.800 -0.013 0.000 0.688 9 W N 1.548 122.848 121.300 0.001 0.000 2.181 9 W HA 0.333 2.527 4.660 -4.110 0.000 0.335 9 W C 0.415 176.918 176.519 -0.027 0.000 1.310 9 W CA 0.168 57.510 57.345 -0.005 0.000 1.226 9 W CB 0.467 29.942 29.460 0.025 0.000 1.155 9 W HN 0.089 nan 8.180 nan 0.000 0.565 10 D N 2.105 122.621 120.400 0.193 0.000 2.278 10 D HA 0.320 2.429 4.640 -4.217 0.000 0.245 10 D C -0.621 175.735 176.300 0.093 0.000 1.052 10 D CA -0.544 53.515 54.000 0.097 0.000 0.834 10 D CB 1.249 42.072 40.800 0.039 0.000 1.194 10 D HN 0.107 nan 8.370 nan 0.000 0.481 11 L N 2.757 124.015 121.223 0.058 0.000 2.334 11 L HA 0.190 1.999 4.340 -4.217 0.000 0.286 11 L C 1.463 178.343 176.870 0.018 0.000 1.108 11 L CA -0.577 54.283 54.840 0.032 0.000 0.875 11 L CB 0.655 42.730 42.059 0.027 0.000 1.246 11 L HN 0.235 nan 8.230 nan 0.000 0.439 12 V N 2.638 122.556 119.914 0.006 0.000 2.358 12 V HA -0.169 1.421 4.120 -4.217 0.000 0.246 12 V C 0.895 176.989 176.094 0.001 0.000 1.047 12 V CA 1.564 63.862 62.300 -0.002 0.000 1.035 12 V CB -0.697 31.113 31.823 -0.022 0.000 0.658 12 V HN 1.031 nan 8.190 nan 0.000 0.452 13 Q N -2.558 117.242 119.800 0.000 0.000 2.702 13 Q HA 0.335 2.145 4.340 -4.217 0.000 0.289 13 Q C -1.299 174.710 176.000 0.015 0.000 0.923 13 Q CA -0.691 55.119 55.803 0.011 0.000 0.787 13 Q CB 1.354 30.103 28.738 0.017 0.000 1.476 13 Q HN 0.039 nan 8.270 nan 0.000 0.402 14 T N 1.836 116.401 114.554 0.019 0.000 2.761 14 T HA 0.287 2.107 4.350 -4.217 0.000 0.296 14 T C 0.792 175.510 174.700 0.030 0.000 0.934 14 T CA -0.245 61.867 62.100 0.020 0.000 1.091 14 T CB 0.242 69.118 68.868 0.014 0.000 0.896 14 T HN 0.453 nan 8.240 nan 0.000 0.515 15 L N 2.671 123.917 121.223 0.038 0.000 2.509 15 L HA 0.347 2.157 4.340 -4.217 0.000 0.222 15 L C 1.415 178.302 176.870 0.028 0.000 1.123 15 L CA 0.034 54.907 54.840 0.055 0.000 0.856 15 L CB -0.320 41.794 42.059 0.092 0.000 0.985 15 L HN 0.945 nan 8.230 nan 0.000 0.456 23 V N 1.505 121.415 119.914 -0.006 0.000 2.540 23 V HA 0.443 2.033 4.120 -4.217 0.000 0.302 23 V C -0.390 175.709 176.094 0.008 0.000 1.035 23 V CA -0.558 61.742 62.300 -0.000 0.000 0.873 23 V CB 1.563 33.393 31.823 0.012 0.000 0.992 23 V HN 0.606 nan 8.190 nan 0.000 0.428 24 Q N 2.187 121.986 119.800 -0.002 0.000 2.433 24 Q HA 0.587 2.397 4.340 -4.217 0.000 0.279 24 Q C -1.353 174.637 176.000 -0.017 0.000 1.105 24 Q CA -1.113 54.690 55.803 0.000 0.000 0.815 24 Q CB 3.096 31.834 28.738 0.000 0.000 1.403 24 Q HN 0.609 nan 8.270 nan 0.000 0.435 25 L N 1.500 122.708 121.223 -0.024 0.000 2.281 25 L HA 0.557 2.367 4.340 -4.217 0.000 0.285 25 L C -1.116 175.708 176.870 -0.077 0.000 1.074 25 L CA 0.241 55.026 54.840 -0.093 0.000 0.817 25 L CB 0.728 42.683 42.059 -0.174 0.000 1.168 25 L HN 0.671 nan 8.230 nan 0.000 0.434 26 A N 5.299 128.072 122.820 -0.079 0.000 2.317 26 A HA 0.779 2.569 4.320 -4.217 0.000 0.327 26 A C -1.119 176.620 177.584 0.257 0.000 1.178 26 A CA -0.565 51.507 52.037 0.058 0.000 0.817 26 A CB 1.283 20.257 19.000 -0.043 0.000 1.189 26 A HN 0.546 nan 8.150 nan 0.000 0.489 27 V N 2.875 122.990 119.914 0.335 0.000 2.487 27 V HA 0.263 1.853 4.120 -4.217 0.000 0.298 27 V C -0.070 176.077 176.094 0.089 0.000 1.028 27 V CA -1.071 61.398 62.300 0.281 0.000 0.860 27 V CB 1.696 33.557 31.823 0.064 0.000 0.991 27 V HN 0.900 nan 8.190 nan 0.000 0.427 28 N N 3.283 121.754 118.700 -0.381 0.000 2.427 28 N HA -0.001 2.209 4.740 -4.217 0.000 0.269 28 N C 1.452 176.719 175.510 -0.405 0.000 1.235 28 N CA 0.017 52.513 53.050 -0.923 0.000 0.934 28 N CB 0.991 38.718 38.487 -1.267 0.000 1.121 28 N HN 0.607 nan 8.380 nan 0.000 0.480 29 R N 1.546 121.862 120.500 -0.307 0.000 2.328 29 R HA 0.007 1.817 4.340 -4.217 0.000 0.207 29 R C 1.485 177.683 176.300 -0.171 0.000 1.056 29 R CA 0.856 56.850 56.100 -0.177 0.000 1.016 29 R CB -1.498 28.727 30.300 -0.125 0.000 0.872 29 R HN 0.409 nan 8.270 nan 0.000 0.471 30 V N 1.356 121.132 119.914 -0.230 0.000 2.423 30 V HA -0.087 1.503 4.120 -4.217 0.000 0.233 30 V C 2.968 178.967 176.094 -0.159 0.000 1.067 30 V CA 1.851 64.043 62.300 -0.181 0.000 1.073 30 V CB -0.578 31.128 31.823 -0.195 0.000 0.715 30 V HN 0.646 nan 8.190 nan 0.000 0.485 31 T N -1.921 112.514 114.554 -0.198 0.000 2.821 31 T HA -0.188 1.632 4.350 -4.217 0.000 0.267 31 T C 1.282 175.914 174.700 -0.113 0.000 1.046 31 T CA 1.758 63.771 62.100 -0.145 0.000 1.139 31 T CB -0.115 68.661 68.868 -0.154 0.000 0.871 31 T HN 0.473 nan 8.240 nan 0.000 0.454 32 E N -0.006 120.105 120.200 -0.148 0.000 4.217 32 E HA -0.151 1.669 4.350 -4.217 0.000 0.365 32 E C -0.520 176.063 176.600 -0.027 0.000 0.647 32 E CA 0.742 57.091 56.400 -0.085 0.000 1.399 32 E CB -1.961 27.710 29.700 -0.048 0.000 1.766 32 E HN 0.845 nan 8.360 nan 0.000 0.394 33 E N 0.334 120.521 120.200 -0.022 0.000 2.398 33 E HA 0.379 2.199 4.350 -4.217 0.000 0.263 33 E C 0.047 176.811 176.600 0.273 0.000 1.046 33 E CA 0.566 57.033 56.400 0.113 0.000 0.908 33 E CB 0.924 30.713 29.700 0.149 0.000 0.963 33 E HN 0.310 nan 8.360 nan 0.000 0.431 34 A N 2.203 125.160 122.820 0.229 0.000 2.324 34 A HA 0.594 2.384 4.320 -4.217 0.000 0.330 34 A C -0.222 177.467 177.584 0.175 0.000 1.165 34 A CA -0.609 51.525 52.037 0.162 0.000 0.813 34 A CB 0.937 19.885 19.000 -0.085 0.000 1.197 34 A HN 0.417 nan 8.150 nan 0.000 0.484 35 V N -1.900 118.030 119.914 0.028 0.000 3.165 35 V HA 0.981 2.571 4.120 -4.217 0.000 0.309 35 V C -0.151 175.931 176.094 -0.020 0.000 1.267 35 V CA -0.517 61.797 62.300 0.023 0.000 1.067 35 V CB 1.320 33.009 31.823 -0.223 0.000 1.082 35 V HN 1.853 nan 8.190 nan 0.000 0.451 36 A N 0.693 123.545 122.820 0.053 0.000 2.318 36 A HA 0.871 2.661 4.320 -4.217 0.000 0.324 36 A C -0.731 176.782 177.584 -0.118 0.000 1.170 36 A CA -0.660 51.394 52.037 0.029 0.000 0.810 36 A CB 1.413 20.498 19.000 0.142 0.000 1.198 36 A HN 1.405 nan 8.150 nan 0.000 0.484 37 V N 2.802 122.620 119.914 -0.160 0.000 2.417 37 V HA 0.413 2.003 4.120 -4.217 0.000 0.291 37 V C 0.109 176.146 176.094 -0.095 0.000 1.024 37 V CA -0.658 61.496 62.300 -0.244 0.000 0.861 37 V CB 1.622 33.256 31.823 -0.314 0.000 0.985 37 V HN 0.877 nan 8.190 nan 0.000 0.436 38 K N 5.018 125.380 120.400 -0.064 0.000 2.265 38 K HA 0.572 2.362 4.320 -4.217 0.000 0.267 38 K C -1.253 175.317 176.600 -0.050 0.000 0.994 38 K CA -0.657 55.616 56.287 -0.023 0.000 0.860 38 K CB 1.140 33.652 32.500 0.019 0.000 1.099 38 K HN 0.505 nan 8.250 nan 0.000 0.448 39 I N 4.772 125.296 120.570 -0.077 0.000 2.339 39 I HA 0.305 1.945 4.170 -4.217 0.000 0.290 39 I C -0.293 175.734 176.117 -0.150 0.000 0.994 39 I CA -1.003 60.192 61.300 -0.175 0.000 1.191 39 I CB 1.115 39.032 38.000 -0.139 0.000 1.343 39 I HN 0.181 nan 8.210 nan 0.000 0.458 40 V N 5.547 125.349 119.914 -0.187 0.000 2.531 40 V HA 0.437 2.027 4.120 -4.217 0.000 0.301 40 V C -0.819 175.199 176.094 -0.127 0.000 1.034 40 V CA -0.573 61.655 62.300 -0.120 0.000 0.865 40 V CB 2.129 33.905 31.823 -0.077 0.000 0.995 40 V HN 0.832 nan 8.190 nan 0.000 0.424 41 D N 3.500 123.847 120.400 -0.089 0.000 2.629 41 D HA 0.679 2.789 4.640 -4.217 0.000 0.250 41 D C 0.254 176.528 176.300 -0.043 0.000 1.126 41 D CA -0.513 53.446 54.000 -0.068 0.000 0.852 41 D CB 1.703 42.466 40.800 -0.062 0.000 1.335 41 D HN 0.574 nan 8.370 nan 0.000 0.518 52 I N 3.062 123.607 120.570 -0.042 0.000 2.493 52 I HA 0.004 1.644 4.170 -4.217 0.000 0.254 52 I C 1.929 178.006 176.117 -0.066 0.000 1.160 52 I CA 1.459 62.732 61.300 -0.045 0.000 1.445 52 I CB -0.095 37.884 38.000 -0.035 0.000 1.086 52 I HN 0.126 nan 8.210 nan 0.000 0.433 53 K N 0.200 120.562 120.400 -0.063 0.000 2.097 53 K HA -0.212 1.578 4.320 -4.217 0.000 0.205 53 K C 2.133 178.674 176.600 -0.098 0.000 1.050 53 K CA 1.473 57.713 56.287 -0.078 0.000 0.938 53 K CB -0.142 32.325 32.500 -0.055 0.000 0.718 53 K HN 0.295 nan 8.250 nan 0.000 0.442 54 K N 1.657 122.007 120.400 -0.083 0.000 2.116 54 K HA -0.145 1.645 4.320 -4.217 0.000 0.203 54 K C 2.001 178.539 176.600 -0.103 0.000 1.052 54 K CA 1.093 57.328 56.287 -0.086 0.000 0.952 54 K CB 0.157 32.619 32.500 -0.064 0.000 0.729 54 K HN 0.066 nan 8.250 nan 0.000 0.446 55 E N 0.672 120.817 120.200 -0.091 0.000 2.085 55 E HA -0.201 1.619 4.350 -4.217 0.000 0.194 55 E C 1.817 178.287 176.600 -0.215 0.000 0.994 55 E CA 1.527 57.873 56.400 -0.090 0.000 0.801 55 E CB -0.054 29.619 29.700 -0.045 0.000 0.743 55 E HN 0.386 nan 8.360 nan 0.000 0.453 56 I N 0.320 120.737 120.570 -0.256 0.000 2.202 56 I HA -0.287 1.352 4.170 -4.217 0.000 0.242 56 I C 2.762 178.623 176.117 -0.427 0.000 1.091 56 I CA 0.597 61.636 61.300 -0.435 0.000 1.368 56 I CB -0.368 37.410 38.000 -0.369 0.000 1.058 56 I HN 0.402 nan 8.210 nan 0.000 0.410 57 C N 1.523 120.670 119.300 -0.254 0.000 2.386 57 C HA -0.215 1.715 4.460 -4.217 0.000 0.279 57 C C 2.777 177.645 174.990 -0.204 0.000 1.208 57 C CA 1.128 60.039 59.018 -0.180 0.000 1.747 57 C CB -0.879 26.788 27.740 -0.121 0.000 2.046 57 C HN 0.400 nan 8.230 nan 0.000 0.453 58 I N 1.098 121.546 120.570 -0.204 0.000 2.151 58 I HA -0.251 1.389 4.170 -4.217 0.000 0.243 58 I C 2.458 178.364 176.117 -0.353 0.000 1.080 58 I CA 1.988 63.155 61.300 -0.222 0.000 1.339 58 I CB -0.793 37.111 38.000 -0.161 0.000 1.039 58 I HN 0.519 nan 8.210 nan 0.000 0.409 59 N N 1.136 119.543 118.700 -0.489 0.000 2.094 59 N HA -0.242 1.968 4.740 -4.217 0.000 0.191 59 N C 2.017 177.262 175.510 -0.441 0.000 1.023 59 N CA 2.303 54.971 53.050 -0.637 0.000 0.857 59 N CB -0.232 37.588 38.487 -1.111 0.000 1.013 59 N HN 0.413 nan 8.380 nan 0.000 0.426 60 K N 1.165 121.332 120.400 -0.388 0.000 2.211 60 K HA -0.074 1.716 4.320 -4.217 0.000 0.204 60 K C 2.029 178.624 176.600 -0.008 0.000 1.047 60 K CA 1.619 57.872 56.287 -0.057 0.000 0.935 60 K CB -0.759 31.736 32.500 -0.009 0.000 0.728 60 K HN 0.332 nan 8.250 nan 0.000 0.452 61 M N 0.139 119.696 119.600 -0.071 0.000 2.419 61 M HA 0.192 2.142 4.480 -4.217 0.000 0.264 61 M C 0.385 176.702 176.300 0.028 0.000 1.082 61 M CA 0.334 55.621 55.300 -0.023 0.000 1.119 61 M CB -0.125 32.442 32.600 -0.055 0.000 1.398 61 M HN 0.111 nan 8.290 nan 0.000 0.453 62 L N 1.513 122.731 121.223 -0.009 0.000 2.331 62 L HA 0.228 2.038 4.340 -4.217 0.000 0.278 62 L C -0.259 176.698 176.870 0.144 0.000 1.106 62 L CA -0.232 54.661 54.840 0.088 0.000 0.824 62 L CB 0.094 42.093 42.059 -0.100 0.000 1.142 62 L HN 0.154 nan 8.230 nan 0.000 0.443 63 N N 2.368 121.203 118.700 0.225 0.000 2.629 63 N HA 0.314 2.524 4.740 -4.217 0.000 0.277 63 N C -1.396 174.013 175.510 -0.169 0.000 1.188 63 N CA -0.413 52.674 53.050 0.061 0.000 0.835 63 N CB 0.676 39.218 38.487 0.091 0.000 1.420 63 N HN 0.615 nan 8.380 nan 0.000 0.542 64 H N 1.771 120.637 119.070 -0.341 0.000 3.112 64 H HA 0.130 2.155 4.556 -4.219 0.000 0.347 64 H C -0.114 175.089 175.328 -0.208 0.000 1.188 64 H CA -0.359 55.402 56.048 -0.478 0.000 1.240 64 H CB 1.671 30.809 29.762 -1.040 0.000 1.920 64 H HN 0.597 nan 8.280 nan 0.000 0.535 65 E N 2.666 122.558 120.200 -0.513 0.000 2.478 65 E HA -0.089 1.731 4.350 -4.217 0.000 0.198 65 E C -0.343 176.245 176.600 -0.021 0.000 1.046 65 E CA 0.752 57.021 56.400 -0.218 0.000 0.870 65 E CB -0.166 29.394 29.700 -0.232 0.000 0.818 65 E HN 0.541 nan 8.360 nan 0.000 0.527 66 N N 0.017 118.854 118.700 0.227 0.000 2.234 66 N HA 0.161 2.371 4.740 -4.217 0.000 0.227 66 N C -1.120 174.516 175.510 0.211 0.000 1.151 66 N CA -0.183 53.020 53.050 0.256 0.000 0.865 66 N CB 1.465 40.138 38.487 0.310 0.000 1.066 66 N HN -0.117 nan 8.380 nan 0.000 0.515 67 V N 1.258 121.294 119.914 0.203 0.000 2.588 67 V HA 0.267 1.857 4.120 -4.217 0.000 0.304 67 V C 0.223 176.413 176.094 0.160 0.000 1.042 67 V CA -0.990 61.439 62.300 0.216 0.000 0.877 67 V CB 2.283 34.261 31.823 0.258 0.000 0.996 67 V HN -0.180 nan 8.190 nan 0.000 0.425 68 V N 4.734 124.756 119.914 0.180 0.000 2.584 68 V HA -0.014 1.576 4.120 -4.217 0.000 0.303 68 V C 0.732 176.874 176.094 0.079 0.000 1.035 68 V CA 0.175 62.545 62.300 0.116 0.000 1.172 68 V CB -0.054 31.852 31.823 0.137 0.000 0.896 68 V HN 0.786 nan 8.190 nan 0.000 0.486 69 K N 4.264 124.637 120.400 -0.044 0.000 2.350 69 K HA 0.233 2.023 4.320 -4.217 0.000 0.279 69 K C -0.410 176.039 176.600 -0.252 0.000 1.027 69 K CA -0.204 55.989 56.287 -0.156 0.000 0.969 69 K CB 0.457 32.806 32.500 -0.252 0.000 0.954 69 K HN 0.530 nan 8.250 nan 0.000 0.474 70 F N 3.704 123.507 119.950 -0.245 0.000 2.411 70 F HA 0.164 2.246 4.527 -4.075 0.000 0.355 70 F C -0.078 175.639 175.800 -0.139 0.000 1.117 70 F CA -0.292 57.609 58.000 -0.165 0.000 1.139 70 F CB 0.373 39.350 39.000 -0.039 0.000 1.120 70 F HN 0.534 nan 8.300 nan 0.000 0.493 71 Y N 3.590 123.626 120.300 -0.441 0.000 2.284 71 Y HA 0.521 2.500 4.550 -4.286 0.000 0.293 71 Y C 1.436 176.973 175.900 -0.604 0.000 1.140 71 Y CA 0.170 58.058 58.100 -0.353 0.000 1.153 71 Y CB -0.540 37.816 38.460 -0.174 0.000 1.114 71 Y HN 0.590 nan 8.280 nan 0.000 0.521 72 G N -1.614 106.760 108.800 -0.711 0.000 2.428 72 G HA2 0.495 1.925 3.960 -4.217 0.000 0.304 72 G HA3 0.495 1.925 3.960 -4.217 0.000 0.304 72 G C -2.033 172.739 174.900 -0.214 0.000 1.303 72 G CA -0.553 44.201 45.100 -0.578 0.000 0.825 72 G HN 0.405 nan 8.290 nan 0.000 0.484 73 H N -3.598 115.448 119.070 -0.040 0.000 3.008 73 H HA 0.957 2.986 4.556 -4.211 0.000 0.354 73 H C -0.483 174.949 175.328 0.174 0.000 1.252 73 H CA -0.321 55.885 56.048 0.264 0.000 1.117 73 H CB 1.241 31.234 29.762 0.385 0.000 1.857 73 H HN 1.118 nan 8.280 nan 0.000 0.547 74 R N -0.330 120.377 120.500 0.345 0.000 2.548 74 R HA 0.798 2.608 4.340 -4.217 0.000 0.280 74 R C -0.775 175.741 176.300 0.361 0.000 1.061 74 R CA -0.544 55.688 56.100 0.220 0.000 0.915 74 R CB 0.375 30.764 30.300 0.147 0.000 1.210 74 R HN 1.240 nan 8.270 nan 0.000 0.442 75 R N 1.210 121.864 120.500 0.257 0.000 2.825 75 R HA 0.663 2.473 4.340 -4.217 0.000 0.261 75 R C 0.549 176.969 176.300 0.199 0.000 1.341 75 R CA 0.375 56.614 56.100 0.232 0.000 1.353 75 R CB -0.806 29.603 30.300 0.182 0.000 1.191 75 R HN 1.549 nan 8.270 nan 0.000 0.590 80 Q N 3.213 122.865 119.800 -0.248 0.000 2.293 80 Q HA 0.797 2.607 4.340 -4.217 0.000 0.261 80 Q C -1.771 174.094 176.000 -0.226 0.000 0.960 80 Q CA -0.379 55.364 55.803 -0.100 0.000 0.882 80 Q CB 1.481 30.223 28.738 0.007 0.000 1.275 80 Q HN 0.788 nan 8.270 nan 0.000 0.445 81 Y N 3.381 123.780 120.300 0.165 0.000 2.335 81 Y HA 0.509 2.518 4.550 -4.235 0.000 0.338 81 Y C -0.852 175.189 175.900 0.235 0.000 0.977 81 Y CA -0.813 57.362 58.100 0.126 0.000 1.114 81 Y CB 1.179 39.714 38.460 0.125 0.000 1.182 81 Y HN 0.497 nan 8.280 nan 0.000 0.463 82 L N 4.190 125.547 121.223 0.224 0.000 2.322 82 L HA 0.464 2.274 4.340 -4.217 0.000 0.281 82 L C -1.100 175.832 176.870 0.102 0.000 1.014 82 L CA -0.260 54.770 54.840 0.317 0.000 0.815 82 L CB 0.761 42.997 42.059 0.294 0.000 1.247 82 L HN 0.502 nan 8.230 nan 0.000 0.421 83 F N 4.899 124.861 119.950 0.020 0.000 2.303 83 F HA 0.493 4.932 4.527 -0.148 0.000 0.368 83 F C -0.176 175.603 175.800 -0.034 0.000 1.105 83 F CA -0.419 57.547 58.000 -0.057 0.000 1.153 83 F CB 0.506 39.426 39.000 -0.133 0.000 1.362 83 F HN 0.169 nan 8.300 nan 0.000 0.511 84 L N 2.082 123.371 121.223 0.110 0.000 2.342 84 L HA 0.374 2.184 4.340 -4.217 0.000 0.271 84 L C 0.221 177.104 176.870 0.023 0.000 1.008 84 L CA -1.094 53.754 54.840 0.013 0.000 0.818 84 L CB 1.861 43.978 42.059 0.096 0.000 1.296 84 L HN 0.471 nan 8.230 nan 0.000 0.427 85 E N 1.403 121.495 120.200 -0.180 0.000 2.608 85 E HA -0.170 1.650 4.350 -4.217 0.000 0.259 85 E C -1.434 175.275 176.600 0.182 0.000 0.951 85 E CA 0.150 56.579 56.400 0.049 0.000 0.945 85 E CB 0.450 30.130 29.700 -0.033 0.000 0.916 85 E HN 0.394 nan 8.360 nan 0.000 0.477 86 Y N 5.085 125.471 120.300 0.142 0.000 2.327 86 Y HA 0.300 2.316 4.550 -4.223 0.000 0.336 86 Y C -0.935 175.014 175.900 0.081 0.000 1.035 86 Y CA -1.058 57.097 58.100 0.092 0.000 1.165 86 Y CB 0.670 39.186 38.460 0.094 0.000 1.181 86 Y HN 0.476 nan 8.280 nan 0.000 0.494 87 C N 5.611 124.558 119.300 -0.589 0.000 2.239 87 C HA 0.231 2.160 4.460 -4.217 0.000 0.323 87 C C 1.305 175.825 174.990 -0.784 0.000 1.205 87 C CA -0.165 58.555 59.018 -0.497 0.000 1.584 87 C CB -0.647 26.960 27.740 -0.221 0.000 2.201 87 C HN 0.964 nan 8.230 nan 0.000 0.475 88 S N 1.362 116.670 115.700 -0.653 0.000 2.603 88 S HA 0.024 1.964 4.470 -4.217 0.000 0.220 88 S C 1.472 175.986 174.600 -0.143 0.000 0.967 88 S CA 0.766 58.720 58.200 -0.409 0.000 0.920 88 S CB -0.072 63.128 63.200 -0.000 0.000 0.773 88 S HN 0.919 nan 8.310 nan 0.000 0.529 89 G N 0.537 109.252 108.800 -0.142 0.000 2.683 89 G HA2 0.487 1.917 3.960 -4.217 0.000 0.213 89 G HA3 0.487 1.917 3.960 -4.217 0.000 0.213 89 G C 0.923 175.790 174.900 -0.056 0.000 1.142 89 G CA 0.101 45.167 45.100 -0.057 0.000 0.793 89 G HN 1.183 nan 8.290 nan 0.000 0.534 90 G N 0.418 109.161 108.800 -0.094 0.000 2.725 90 G HA2 -0.131 1.299 3.960 -4.217 0.000 0.220 90 G HA3 -0.131 1.299 3.960 -4.217 0.000 0.220 90 G C -0.132 174.732 174.900 -0.060 0.000 1.357 90 G CA -0.170 44.896 45.100 -0.058 0.000 0.866 90 G HN 0.831 nan 8.290 nan 0.000 0.548 91 E N -0.348 119.833 120.200 -0.031 0.000 2.349 91 E HA 0.531 2.351 4.350 -4.217 0.000 0.265 91 E C 1.465 178.039 176.600 -0.043 0.000 1.064 91 E CA -0.445 55.934 56.400 -0.034 0.000 0.886 91 E CB 1.490 31.186 29.700 -0.006 0.000 1.036 91 E HN 0.844 nan 8.360 nan 0.000 0.413 92 L N 2.227 123.386 121.223 -0.107 0.000 2.131 92 L HA -0.129 1.681 4.340 -4.217 0.000 0.210 92 L C 1.841 178.654 176.870 -0.096 0.000 1.092 92 L CA 1.545 56.256 54.840 -0.216 0.000 0.759 92 L CB -0.680 41.201 42.059 -0.295 0.000 0.903 92 L HN 0.817 nan 8.230 nan 0.000 0.435 93 F N 0.659 120.525 119.950 -0.141 0.000 2.184 93 F HA -0.293 1.704 4.527 -4.216 0.000 0.301 93 F C 1.756 177.511 175.800 -0.075 0.000 1.076 93 F CA 2.103 60.047 58.000 -0.093 0.000 1.295 93 F CB -0.237 38.718 39.000 -0.075 0.000 1.026 93 F HN 0.259 nan 8.300 nan 0.000 0.494 94 D N -0.460 119.955 120.400 0.026 0.000 2.325 94 D HA 0.057 2.167 4.640 -4.217 0.000 0.225 94 D C 1.369 177.628 176.300 -0.069 0.000 1.096 94 D CA 0.206 54.194 54.000 -0.020 0.000 0.844 94 D CB 0.036 40.872 40.800 0.060 0.000 0.925 94 D HN 0.319 nan 8.370 nan 0.000 0.513 95 R N 0.024 120.461 120.500 -0.105 0.000 2.437 95 R HA 0.294 2.103 4.340 -4.217 0.000 0.257 95 R C 0.473 176.719 176.300 -0.089 0.000 0.927 95 R CA -0.169 55.890 56.100 -0.069 0.000 1.078 95 R CB 1.104 31.371 30.300 -0.054 0.000 1.161 95 R HN 0.158 nan 8.270 nan 0.000 0.529 96 I N 2.003 122.465 120.570 -0.180 0.000 2.307 96 I HA 0.181 1.821 4.170 -4.217 0.000 0.289 96 I C 0.413 176.402 176.117 -0.212 0.000 1.021 96 I CA -0.572 60.608 61.300 -0.201 0.000 1.224 96 I CB 1.304 39.131 38.000 -0.289 0.000 1.376 96 I HN -0.102 nan 8.210 nan 0.000 0.470 97 E N 8.695 128.811 120.200 -0.140 0.000 2.299 97 E HA 0.189 2.009 4.350 -4.217 0.000 0.272 97 E C -2.264 174.250 176.600 -0.143 0.000 1.043 97 E CA -1.709 54.618 56.400 -0.122 0.000 0.895 97 E CB 0.775 30.427 29.700 -0.080 0.000 1.011 97 E HN 0.254 nan 8.360 nan 0.000 0.432 98 P HA -0.041 nan 4.420 nan 0.000 0.264 98 P C -0.337 176.893 177.300 -0.116 0.000 1.183 98 P CA 0.672 63.687 63.100 -0.141 0.000 0.763 98 P CB 0.433 32.066 31.700 -0.112 0.000 0.807 99 D N 1.560 121.882 120.400 -0.130 0.000 2.978 99 D HA -0.183 1.927 4.640 -4.217 0.000 0.205 99 D C 0.603 176.833 176.300 -0.116 0.000 1.093 99 D CA 1.313 55.240 54.000 -0.122 0.000 1.006 99 D CB -0.736 40.008 40.800 -0.093 0.000 1.116 99 D HN 0.190 nan 8.370 nan 0.000 0.419 100 I N -2.340 118.163 120.570 -0.113 0.000 3.673 100 I HA 0.438 2.078 4.170 -4.217 0.000 0.281 100 I C 2.216 178.273 176.117 -0.101 0.000 1.182 100 I CA 1.502 62.746 61.300 -0.094 0.000 1.391 100 I CB -0.572 37.385 38.000 -0.072 0.000 1.383 100 I HN 0.332 nan 8.210 nan 0.000 0.456 101 G N 2.865 111.599 108.800 -0.110 0.000 2.826 101 G HA2 -0.165 1.265 3.960 -4.217 0.000 0.233 101 G HA3 -0.165 1.265 3.960 -4.217 0.000 0.233 101 G C -0.114 174.748 174.900 -0.064 0.000 1.296 101 G CA 0.190 45.228 45.100 -0.103 0.000 1.001 101 G HN 0.434 nan 8.290 nan 0.000 0.576 102 M N -1.755 117.826 119.600 -0.031 0.000 2.833 102 M HA 0.673 2.623 4.480 -4.217 0.000 0.270 102 M C -3.218 173.091 176.300 0.015 0.000 1.209 102 M CA -1.639 53.665 55.300 0.006 0.000 0.826 102 M CB 1.371 34.005 32.600 0.056 0.000 1.657 102 M HN 0.337 nan 8.290 nan 0.000 0.492 103 P HA 0.054 nan 4.420 nan 0.000 0.261 103 P C 0.051 177.374 177.300 0.038 0.000 1.183 103 P CA 0.430 63.541 63.100 0.019 0.000 0.761 103 P CB 0.525 32.229 31.700 0.007 0.000 0.785 104 E N 5.206 125.439 120.200 0.056 0.000 2.114 104 E HA -0.235 1.585 4.350 -4.217 0.000 0.199 104 E C -0.813 175.853 176.600 0.110 0.000 1.008 104 E CA 1.797 58.271 56.400 0.124 0.000 0.810 104 E CB -0.887 28.912 29.700 0.165 0.000 0.739 104 E HN 0.425 nan 8.360 nan 0.000 0.456 105 P HA -0.129 nan 4.420 nan 0.000 0.216 105 P C 0.567 177.796 177.300 -0.120 0.000 1.153 105 P CA 1.436 64.500 63.100 -0.061 0.000 0.848 105 P CB -0.025 31.638 31.700 -0.061 0.000 0.787 106 D N -0.405 119.931 120.400 -0.107 0.000 2.144 106 D HA -0.128 1.982 4.640 -4.217 0.000 0.199 106 D C 1.958 178.151 176.300 -0.178 0.000 0.984 106 D CA 1.518 55.374 54.000 -0.240 0.000 0.834 106 D CB -0.573 40.155 40.800 -0.120 0.000 0.955 106 D HN 0.086 nan 8.370 nan 0.000 0.465 107 A N 1.038 123.902 122.820 0.074 0.000 1.902 107 A HA -0.233 1.557 4.320 -4.217 0.000 0.217 107 A C 2.175 179.876 177.584 0.195 0.000 1.181 107 A CA 1.506 53.678 52.037 0.225 0.000 0.623 107 A CB -0.662 18.458 19.000 0.200 0.000 0.818 107 A HN 0.179 nan 8.150 nan 0.000 0.443 108 Q N -0.664 119.160 119.800 0.040 0.000 2.050 108 Q HA -0.214 1.595 4.340 -4.217 0.000 0.202 108 Q C 2.399 178.090 176.000 -0.516 0.000 0.980 108 Q CA 1.683 57.286 55.803 -0.333 0.000 0.840 108 Q CB -0.165 28.167 28.738 -0.677 0.000 0.898 108 Q HN 0.697 nan 8.270 nan 0.000 0.424 109 R N -0.595 119.692 120.500 -0.355 0.000 2.083 109 R HA -0.172 1.637 4.340 -4.217 0.000 0.237 109 R C 2.040 178.259 176.300 -0.135 0.000 1.137 109 R CA 1.766 57.699 56.100 -0.277 0.000 0.951 109 R CB -0.282 29.806 30.300 -0.353 0.000 0.851 109 R HN 0.206 nan 8.270 nan 0.000 0.434 110 F N -0.240 119.716 119.950 0.010 0.000 2.186 110 F HA -0.108 1.889 4.527 -4.217 0.000 0.299 110 F C 2.068 177.926 175.800 0.097 0.000 1.090 110 F CA 0.856 58.889 58.000 0.054 0.000 1.307 110 F CB -0.836 38.203 39.000 0.065 0.000 1.019 110 F HN 0.027 nan 8.300 nan 0.000 0.489 111 F N 0.340 120.379 119.950 0.148 0.000 2.134 111 F HA -0.187 1.811 4.527 -4.216 0.000 0.299 111 F C 2.565 178.456 175.800 0.152 0.000 1.097 111 F CA 1.749 59.829 58.000 0.134 0.000 1.264 111 F CB -0.772 38.330 39.000 0.169 0.000 1.001 111 F HN 0.061 nan 8.300 nan 0.000 0.479 112 H N -0.626 118.502 119.070 0.096 0.000 2.290 112 H HA -0.206 1.819 4.556 -4.217 0.000 0.298 112 H C 2.175 177.520 175.328 0.028 0.000 1.087 112 H CA 1.694 57.738 56.048 -0.007 0.000 1.291 112 H CB -0.260 29.423 29.762 -0.133 0.000 1.369 112 H HN 0.375 nan 8.280 nan 0.000 0.492 113 Q N 0.116 120.019 119.800 0.171 0.000 2.170 113 Q HA -0.126 1.684 4.340 -4.217 0.000 0.203 113 Q C 2.238 178.287 176.000 0.082 0.000 0.976 113 Q CA 0.894 56.780 55.803 0.138 0.000 0.858 113 Q CB -0.038 28.792 28.738 0.154 0.000 0.907 113 Q HN 0.325 nan 8.270 nan 0.000 0.433 114 L N 0.253 121.488 121.223 0.021 0.000 2.027 114 L HA -0.139 1.671 4.340 -4.217 0.000 0.206 114 L C 2.080 178.865 176.870 -0.142 0.000 1.074 114 L CA 1.687 56.483 54.840 -0.074 0.000 0.745 114 L CB -0.379 41.611 42.059 -0.116 0.000 0.898 114 L HN 0.181 nan 8.230 nan 0.000 0.433 115 M N -0.378 119.101 119.600 -0.200 0.000 2.108 115 M HA -0.155 1.795 4.480 -4.217 0.000 0.261 115 M C 2.424 178.695 176.300 -0.048 0.000 1.066 115 M CA 1.800 57.010 55.300 -0.149 0.000 1.107 115 M CB -1.776 30.782 32.600 -0.070 0.000 1.356 115 M HN 0.455 nan 8.290 nan 0.000 0.406 116 A N 0.308 123.147 122.820 0.032 0.000 1.877 116 A HA -0.043 1.747 4.320 -4.217 0.000 0.216 116 A C 2.461 179.999 177.584 -0.077 0.000 1.186 116 A CA 2.117 54.197 52.037 0.072 0.000 0.620 116 A CB -1.542 17.574 19.000 0.194 0.000 0.822 116 A HN 0.503 nan 8.150 nan 0.000 0.443 117 G N -0.646 108.113 108.800 -0.069 0.000 2.476 117 G HA2 -0.176 1.254 3.960 -4.217 0.000 0.218 117 G HA3 -0.176 1.254 3.960 -4.217 0.000 0.218 117 G C 1.512 176.349 174.900 -0.105 0.000 1.164 117 G CA 1.481 46.496 45.100 -0.142 0.000 0.768 117 G HN 0.361 nan 8.290 nan 0.000 0.560 118 V N 0.168 120.001 119.914 -0.134 0.000 2.407 118 V HA -0.103 1.487 4.120 -4.217 0.000 0.245 118 V C 2.990 178.907 176.094 -0.295 0.000 1.041 118 V CA 1.132 63.280 62.300 -0.252 0.000 1.040 118 V CB -0.150 31.469 31.823 -0.340 0.000 0.671 118 V HN 0.233 nan 8.190 nan 0.000 0.455 119 V N -0.413 119.409 119.914 -0.154 0.000 2.324 119 V HA -0.334 1.256 4.120 -4.217 0.000 0.250 119 V C 2.220 178.331 176.094 0.029 0.000 1.060 119 V CA 2.710 64.987 62.300 -0.038 0.000 1.042 119 V CB -0.758 31.076 31.823 0.018 0.000 0.650 119 V HN 0.701 nan 8.190 nan 0.000 0.450 120 Y N 0.516 120.733 120.300 -0.138 0.000 2.089 120 Y HA -0.230 1.788 4.550 -4.219 0.000 0.282 120 Y C 2.250 178.147 175.900 -0.005 0.000 1.139 120 Y CA 1.832 59.857 58.100 -0.126 0.000 1.123 120 Y CB -0.471 37.727 38.460 -0.437 0.000 0.980 120 Y HN 0.137 nan 8.280 nan 0.000 0.493 121 L N -0.419 120.754 121.223 -0.082 0.000 2.013 121 L HA -0.347 1.462 4.340 -4.217 0.000 0.212 121 L C 2.541 179.508 176.870 0.162 0.000 1.073 121 L CA 2.131 56.970 54.840 -0.002 0.000 0.753 121 L CB -1.061 41.143 42.059 0.241 0.000 0.890 121 L HN 0.423 nan 8.230 nan 0.000 0.432 122 H N -0.889 118.253 119.070 0.120 0.000 2.421 122 H HA -0.116 1.909 4.556 -4.218 0.000 0.298 122 H C 2.265 177.688 175.328 0.158 0.000 1.087 122 H CA 0.501 56.725 56.048 0.294 0.000 1.330 122 H CB -0.063 29.825 29.762 0.211 0.000 1.388 122 H HN 0.447 nan 8.280 nan 0.000 0.526 123 G N 1.361 110.230 108.800 0.115 0.000 2.443 123 G HA2 -0.161 1.268 3.960 -4.217 0.000 0.219 123 G HA3 -0.161 1.268 3.960 -4.217 0.000 0.219 123 G C 1.388 176.224 174.900 -0.107 0.000 1.131 123 G CA 0.816 45.915 45.100 -0.001 0.000 0.775 123 G HN 0.543 nan 8.290 nan 0.000 0.547 124 I N -3.392 117.061 120.570 -0.194 0.000 3.816 124 I HA 0.586 2.225 4.170 -4.217 0.000 0.334 124 I C 1.128 177.127 176.117 -0.196 0.000 1.551 124 I CA 0.022 61.195 61.300 -0.212 0.000 1.153 124 I CB 0.170 37.998 38.000 -0.287 0.000 1.197 124 I HN 0.098 nan 8.210 nan 0.000 0.439 125 G N 2.092 110.736 108.800 -0.262 0.000 2.160 125 G HA2 -0.242 1.188 3.960 -4.217 0.000 0.251 125 G HA3 -0.242 1.188 3.960 -4.217 0.000 0.251 125 G C -0.084 174.570 174.900 -0.410 0.000 1.008 125 G CA 0.304 45.010 45.100 -0.657 0.000 0.724 125 G HN 0.541 nan 8.290 nan 0.000 0.514 126 I N 0.744 121.386 120.570 0.121 0.000 2.406 126 I HA 0.485 2.125 4.170 -4.217 0.000 0.290 126 I C 0.277 176.739 176.117 0.575 0.000 0.999 126 I CA -0.634 60.856 61.300 0.317 0.000 1.124 126 I CB 2.190 40.284 38.000 0.156 0.000 1.289 126 I HN 0.105 nan 8.210 nan 0.000 0.441 127 T N 3.888 118.736 114.554 0.491 0.000 2.797 127 T HA 0.204 2.024 4.350 -4.217 0.000 0.279 127 T C 0.928 175.812 174.700 0.306 0.000 0.991 127 T CA -0.297 62.003 62.100 0.333 0.000 0.979 127 T CB 0.790 69.718 68.868 0.100 0.000 0.943 127 T HN 0.618 nan 8.240 nan 0.000 0.444 128 H N 4.886 124.081 119.070 0.209 0.000 2.326 128 H HA 0.018 2.042 4.556 -4.218 0.000 0.301 128 H C 1.185 176.534 175.328 0.036 0.000 1.081 128 H CA 2.043 58.145 56.048 0.091 0.000 1.334 128 H CB 0.211 29.956 29.762 -0.028 0.000 1.385 128 H HN 0.769 nan 8.280 nan 0.000 0.504 129 R N -0.694 119.924 120.500 0.195 0.000 3.653 129 R HA -0.165 1.644 4.340 -4.217 0.000 0.485 129 R C -0.424 175.951 176.300 0.125 0.000 0.840 129 R CA 1.230 57.401 56.100 0.118 0.000 1.409 129 R CB -1.791 28.536 30.300 0.045 0.000 2.089 129 R HN 0.387 nan 8.270 nan 0.000 0.482 130 D N 0.398 120.964 120.400 0.276 0.000 2.940 130 D HA 0.324 2.434 4.640 -4.217 0.000 0.366 130 D C -0.391 175.973 176.300 0.107 0.000 1.446 130 D CA -0.231 53.873 54.000 0.173 0.000 0.780 130 D CB 0.238 41.071 40.800 0.054 0.000 1.206 130 D HN 0.138 nan 8.370 nan 0.000 0.454 131 I N 2.296 122.865 120.570 -0.002 0.000 2.517 131 I HA 0.134 1.773 4.170 -4.217 0.000 0.285 131 I C 0.545 176.467 176.117 -0.325 0.000 1.106 131 I CA 0.551 61.711 61.300 -0.233 0.000 1.402 131 I CB 0.193 38.098 38.000 -0.158 0.000 1.399 131 I HN 0.049 nan 8.210 nan 0.000 0.535 132 K N 5.489 125.641 120.400 -0.414 0.000 2.607 132 K HA 0.448 2.237 4.320 -4.217 0.000 0.287 132 K C -2.937 173.471 176.600 -0.320 0.000 0.996 132 K CA -1.491 54.401 56.287 -0.659 0.000 0.876 132 K CB 1.404 33.262 32.500 -1.069 0.000 1.496 132 K HN -0.091 nan 8.250 nan 0.000 0.415 133 P HA -0.125 nan 4.420 nan 0.000 0.218 133 P C 0.265 177.554 177.300 -0.017 0.000 1.149 133 P CA 1.295 64.392 63.100 -0.005 0.000 0.817 133 P CB 0.146 31.965 31.700 0.200 0.000 0.785 134 E N -0.871 119.266 120.200 -0.104 0.000 2.267 134 E HA -0.127 1.693 4.350 -4.217 0.000 0.197 134 E C 1.017 177.531 176.600 -0.144 0.000 0.998 134 E CA 0.887 57.180 56.400 -0.178 0.000 0.830 134 E CB -0.674 28.853 29.700 -0.288 0.000 0.751 134 E HN 0.266 nan 8.360 nan 0.000 0.491 135 N N -0.115 118.487 118.700 -0.163 0.000 2.214 135 N HA 0.137 2.347 4.740 -4.217 0.000 0.214 135 N C -0.776 174.631 175.510 -0.172 0.000 1.132 135 N CA 0.107 53.065 53.050 -0.155 0.000 0.856 135 N CB 0.673 39.065 38.487 -0.158 0.000 1.020 135 N HN 0.107 nan 8.380 nan 0.000 0.509 136 L N 1.489 122.622 121.223 -0.150 0.000 2.318 136 L HA 0.470 2.280 4.340 -4.217 0.000 0.277 136 L C -0.182 176.614 176.870 -0.123 0.000 1.008 136 L CA -0.358 54.397 54.840 -0.141 0.000 0.846 136 L CB 1.371 43.338 42.059 -0.154 0.000 1.220 136 L HN -0.236 nan 8.230 nan 0.000 0.423 137 L N 3.828 124.995 121.223 -0.093 0.000 2.375 137 L HA 0.598 2.408 4.340 -4.217 0.000 0.268 137 L C -0.309 176.514 176.870 -0.079 0.000 1.058 137 L CA -0.733 54.055 54.840 -0.086 0.000 0.803 137 L CB 1.670 43.687 42.059 -0.070 0.000 1.212 137 L HN 0.446 nan 8.230 nan 0.000 0.451 138 L N 0.775 121.950 121.223 -0.081 0.000 2.346 138 L HA 0.386 2.196 4.340 -4.217 0.000 0.274 138 L C -0.529 176.310 176.870 -0.050 0.000 1.007 138 L CA -0.885 53.932 54.840 -0.038 0.000 0.818 138 L CB 1.891 43.935 42.059 -0.024 0.000 1.284 138 L HN 0.641 nan 8.230 nan 0.000 0.424 139 D N 0.808 121.201 120.400 -0.012 0.000 2.475 139 D HA 0.048 2.158 4.640 -4.217 0.000 0.286 139 D C 0.880 177.180 176.300 -0.000 0.000 1.205 139 D CA -0.361 53.624 54.000 -0.026 0.000 1.092 139 D CB 0.303 41.107 40.800 0.005 0.000 1.147 139 D HN 0.565 nan 8.370 nan 0.000 0.575 140 E N -0.021 120.189 120.200 0.016 0.000 2.208 140 E HA -0.162 1.658 4.350 -4.217 0.000 0.193 140 E C 1.307 177.929 176.600 0.037 0.000 0.988 140 E CA 0.715 57.134 56.400 0.031 0.000 0.828 140 E CB -0.330 29.397 29.700 0.046 0.000 0.763 140 E HN 0.455 nan 8.360 nan 0.000 0.478 141 R N 0.962 121.484 120.500 0.038 0.000 2.391 141 R HA 0.062 1.872 4.340 -4.217 0.000 0.249 141 R C -0.455 175.876 176.300 0.053 0.000 0.957 141 R CA 0.284 56.405 56.100 0.036 0.000 1.093 141 R CB 0.066 30.382 30.300 0.026 0.000 1.156 141 R HN -0.045 nan 8.270 nan 0.000 0.526 142 D N 0.744 121.191 120.400 0.078 0.000 2.800 142 D HA -0.159 1.951 4.640 -4.217 0.000 0.232 142 D C -0.921 175.496 176.300 0.196 0.000 1.137 142 D CA 0.923 55.015 54.000 0.153 0.000 0.718 142 D CB -1.100 39.804 40.800 0.173 0.000 1.084 142 D HN 0.230 nan 8.370 nan 0.000 0.432 143 N N 0.479 119.252 118.700 0.121 0.000 2.529 143 N HA 0.367 2.577 4.740 -4.217 0.000 0.278 143 N C 0.273 175.860 175.510 0.128 0.000 1.146 143 N CA -0.358 52.765 53.050 0.121 0.000 0.980 143 N CB 1.109 39.636 38.487 0.066 0.000 1.124 143 N HN 0.340 nan 8.380 nan 0.000 0.458 144 L N 1.673 122.989 121.223 0.155 0.000 2.289 144 L HA 0.401 2.211 4.340 -4.217 0.000 0.285 144 L C -0.643 176.267 176.870 0.067 0.000 1.049 144 L CA -0.548 54.356 54.840 0.105 0.000 0.804 144 L CB 0.446 42.601 42.059 0.160 0.000 1.195 144 L HN 0.221 nan 8.230 nan 0.000 0.428 145 K N 6.931 127.347 120.400 0.027 0.000 2.345 145 K HA 0.458 2.248 4.320 -4.217 0.000 0.255 145 K C -0.815 175.791 176.600 0.009 0.000 0.934 145 K CA -0.601 55.711 56.287 0.042 0.000 0.801 145 K CB 2.482 35.008 32.500 0.043 0.000 1.137 145 K HN 0.631 nan 8.250 nan 0.000 0.424 146 I N 1.786 122.376 120.570 0.033 0.000 2.533 146 I HA 0.004 1.644 4.170 -4.217 0.000 0.284 146 I C 0.754 176.876 176.117 0.007 0.000 1.109 146 I CA 0.194 61.465 61.300 -0.048 0.000 1.412 146 I CB 0.825 38.801 38.000 -0.041 0.000 1.396 146 I HN 0.489 nan 8.210 nan 0.000 0.543 147 S N 5.397 121.034 115.700 -0.105 0.000 2.542 147 S HA 0.439 2.379 4.470 -4.217 0.000 0.293 147 S C -0.772 173.769 174.600 -0.099 0.000 1.089 147 S CA -0.446 57.733 58.200 -0.034 0.000 0.961 147 S CB 1.318 64.508 63.200 -0.017 0.000 1.062 147 S HN 0.766 nan 8.310 nan 0.000 0.483 148 D N 1.666 122.017 120.400 -0.082 0.000 4.535 148 D HA -0.157 1.952 4.640 -4.217 0.000 0.236 148 D C -0.820 175.210 176.300 -0.451 0.000 1.142 148 D CA 0.416 54.344 54.000 -0.121 0.000 1.102 148 D CB -1.307 39.443 40.800 -0.084 0.000 0.703 148 D HN 0.493 nan 8.370 nan 0.000 0.331 149 F N 1.352 121.246 119.950 -0.093 0.000 2.639 149 F HA 0.357 2.351 4.527 -4.221 0.000 0.300 149 F C 2.283 177.981 175.800 -0.170 0.000 1.109 149 F CA 0.131 58.021 58.000 -0.184 0.000 1.335 149 F CB 0.571 39.512 39.000 -0.099 0.000 1.014 149 F HN 0.412 nan 8.300 nan 0.000 0.537 150 G N 0.500 109.269 108.800 -0.052 0.000 2.503 150 G HA2 -0.232 1.198 3.960 -4.217 0.000 0.221 150 G HA3 -0.232 1.198 3.960 -4.217 0.000 0.221 150 G C 1.492 176.346 174.900 -0.076 0.000 1.131 150 G CA 0.942 46.009 45.100 -0.055 0.000 0.756 150 G HN 0.426 nan 8.290 nan 0.000 0.572 151 L N 0.213 121.351 121.223 -0.143 0.000 2.693 151 L HA 0.408 2.218 4.340 -4.217 0.000 0.235 151 L C 1.707 178.519 176.870 -0.096 0.000 1.127 151 L CA -0.344 54.427 54.840 -0.115 0.000 0.914 151 L CB 0.141 42.125 42.059 -0.124 0.000 1.193 151 L HN 0.235 nan 8.230 nan 0.000 0.502 152 A N 0.002 122.761 122.820 -0.101 0.000 2.448 152 A HA 0.429 2.219 4.320 -4.217 0.000 0.239 152 A C 0.230 177.850 177.584 0.059 0.000 1.080 152 A CA 0.560 52.611 52.037 0.024 0.000 0.779 152 A CB 0.564 19.701 19.000 0.227 0.000 1.026 152 A HN 0.126 nan 8.150 nan 0.000 0.499 153 T N -0.545 114.070 114.554 0.102 0.000 2.792 153 T HA 0.442 2.261 4.350 -4.217 0.000 0.303 153 T C -1.176 173.600 174.700 0.127 0.000 1.310 153 T CA -0.396 61.751 62.100 0.079 0.000 1.007 153 T CB 1.064 69.961 68.868 0.047 0.000 1.335 153 T HN 0.684 nan 8.240 nan 0.000 0.504 154 V N 4.153 124.105 119.914 0.063 0.000 2.488 154 V HA 0.368 1.957 4.120 -4.217 0.000 0.277 154 V C 0.592 176.739 176.094 0.088 0.000 1.046 154 V CA 0.167 62.490 62.300 0.039 0.000 0.986 154 V CB 0.595 32.395 31.823 -0.038 0.000 0.989 154 V HN 0.833 nan 8.190 nan 0.000 0.475 155 F N 3.452 123.408 119.950 0.010 0.000 2.728 155 F HA 0.540 2.536 4.527 -4.218 0.000 0.314 155 F C 0.597 176.407 175.800 0.017 0.000 1.094 155 F CA -0.462 57.536 58.000 -0.002 0.000 1.217 155 F CB 0.285 39.277 39.000 -0.014 0.000 1.056 155 F HN 0.300 nan 8.300 nan 0.000 0.577 156 R N 0.782 120.875 120.500 -0.679 0.000 2.538 156 R HA 0.417 2.227 4.340 -4.217 0.000 0.292 156 R C -2.452 173.759 176.300 -0.149 0.000 1.008 156 R CA -0.665 55.188 56.100 -0.412 0.000 0.896 156 R CB 1.867 31.816 30.300 -0.586 0.000 1.187 156 R HN 0.253 nan 8.270 nan 0.000 0.440 157 Y N 3.945 124.135 120.300 -0.183 0.000 2.433 157 Y HA 0.209 2.228 4.550 -4.218 0.000 0.337 157 Y C -0.531 175.314 175.900 -0.092 0.000 1.026 157 Y CA -0.748 57.273 58.100 -0.130 0.000 1.037 157 Y CB 1.564 39.962 38.460 -0.103 0.000 1.245 157 Y HN 0.803 nan 8.280 nan 0.000 0.443 158 N N 4.665 123.109 118.700 -0.425 0.000 2.727 158 N HA -0.298 1.912 4.740 -4.217 0.000 0.249 158 N C -0.365 175.070 175.510 -0.125 0.000 1.048 158 N CA 1.432 54.328 53.050 -0.257 0.000 0.714 158 N CB -1.071 37.324 38.487 -0.154 0.000 0.959 158 N HN 0.865 nan 8.380 nan 0.000 0.544 159 N N -1.929 116.694 118.700 -0.128 0.000 2.714 159 N HA -0.252 1.958 4.740 -4.217 0.000 0.250 159 N C -0.202 175.284 175.510 -0.040 0.000 1.117 159 N CA 1.138 54.140 53.050 -0.079 0.000 0.719 159 N CB -0.340 38.110 38.487 -0.063 0.000 1.081 159 N HN 0.497 nan 8.380 nan 0.000 0.557 160 R N 1.670 122.152 120.500 -0.030 0.000 2.393 160 R HA 0.305 2.115 4.340 -4.217 0.000 0.315 160 R C -0.494 175.813 176.300 0.011 0.000 0.952 160 R CA -0.484 55.618 56.100 0.004 0.000 0.842 160 R CB 0.912 31.224 30.300 0.021 0.000 1.163 160 R HN 0.193 nan 8.270 nan 0.000 0.450 161 E N 3.346 123.570 120.200 0.041 0.000 2.259 161 E HA 0.254 2.074 4.350 -4.217 0.000 0.281 161 E C -0.778 175.862 176.600 0.067 0.000 1.027 161 E CA -0.610 55.841 56.400 0.084 0.000 0.838 161 E CB 0.699 30.504 29.700 0.175 0.000 1.066 161 E HN 0.425 nan 8.360 nan 0.000 0.401 162 R N 3.856 124.397 120.500 0.068 0.000 2.338 162 R HA 0.356 2.166 4.340 -4.217 0.000 0.317 162 R C -0.425 175.871 176.300 -0.007 0.000 0.968 162 R CA -0.554 55.555 56.100 0.014 0.000 0.849 162 R CB 1.041 31.341 30.300 -0.001 0.000 1.128 162 R HN 0.480 nan 8.270 nan 0.000 0.448 163 L N 3.743 124.898 121.223 -0.113 0.000 2.467 163 L HA 0.169 1.979 4.340 -4.217 0.000 0.270 163 L C 0.062 176.769 176.870 -0.271 0.000 1.205 163 L CA -0.158 54.539 54.840 -0.238 0.000 0.828 163 L CB 0.212 42.074 42.059 -0.330 0.000 1.101 163 L HN 0.403 nan 8.230 nan 0.000 0.479 164 L N 2.328 123.288 121.223 -0.437 0.000 2.289 164 L HA 0.214 2.024 4.340 -4.217 0.000 0.285 164 L C 0.415 176.769 176.870 -0.860 0.000 1.049 164 L CA -0.381 54.151 54.840 -0.514 0.000 0.804 164 L CB 1.063 42.912 42.059 -0.350 0.000 1.195 164 L HN 0.679 nan 8.230 nan 0.000 0.428 165 N N 0.652 119.079 118.700 -0.456 0.000 2.187 165 N HA 0.083 2.293 4.740 -4.217 0.000 0.212 165 N C -0.377 175.048 175.510 -0.142 0.000 1.152 165 N CA -0.301 52.544 53.050 -0.342 0.000 0.872 165 N CB 0.497 38.861 38.487 -0.206 0.000 1.025 165 N HN 0.436 nan 8.380 nan 0.000 0.514 166 K N 0.637 120.995 120.400 -0.069 0.000 2.292 166 K HA 0.358 2.148 4.320 -4.217 0.000 0.257 166 K C -0.282 176.405 176.600 0.144 0.000 0.940 166 K CA -0.771 55.537 56.287 0.035 0.000 0.811 166 K CB 1.743 34.246 32.500 0.005 0.000 1.120 166 K HN 0.004 nan 8.250 nan 0.000 0.428 167 M N 1.914 121.584 119.600 0.117 0.000 2.248 167 M HA 0.087 2.037 4.480 -4.217 0.000 0.345 167 M C 0.117 176.457 176.300 0.066 0.000 1.243 167 M CA 0.096 55.455 55.300 0.098 0.000 1.090 167 M CB -0.174 32.452 32.600 0.044 0.000 1.683 167 M HN 0.689 nan 8.290 nan 0.000 0.450 168 C N 1.129 120.462 119.300 0.055 0.000 3.288 168 C HA 0.805 2.735 4.460 -4.217 0.000 0.318 168 C C 0.454 175.459 174.990 0.026 0.000 1.356 168 C CA 0.847 59.888 59.018 0.038 0.000 1.359 168 C CB 1.494 29.267 27.740 0.055 0.000 1.688 168 C HN 1.181 nan 8.230 nan 0.000 0.467 169 G N 2.202 111.015 108.800 0.021 0.000 2.568 169 G HA2 0.013 1.443 3.960 -4.217 0.000 0.222 169 G HA3 0.013 1.443 3.960 -4.217 0.000 0.222 169 G C -0.589 174.335 174.900 0.041 0.000 1.321 169 G CA 0.007 45.126 45.100 0.032 0.000 0.893 169 G HN 1.102 nan 8.290 nan 0.000 0.569 170 T N 0.811 115.417 114.554 0.086 0.000 2.855 170 T HA 0.574 2.393 4.350 -4.217 0.000 0.281 170 T C 1.804 176.605 174.700 0.170 0.000 1.007 170 T CA -0.169 62.009 62.100 0.130 0.000 1.009 170 T CB 1.771 70.749 68.868 0.184 0.000 0.983 170 T HN 0.591 nan 8.240 nan 0.000 0.455 171 L N 2.795 124.087 121.223 0.115 0.000 2.046 171 L HA -0.043 1.767 4.340 -4.217 0.000 0.208 171 L C -0.665 176.279 176.870 0.124 0.000 1.077 171 L CA 1.499 56.388 54.840 0.082 0.000 0.747 171 L CB -1.060 41.028 42.059 0.049 0.000 0.896 171 L HN 0.490 nan 8.230 nan 0.000 0.432 172 P HA -0.170 nan 4.420 nan 0.000 0.217 172 P C 0.838 178.095 177.300 -0.070 0.000 1.150 172 P CA 1.520 64.603 63.100 -0.028 0.000 0.832 172 P CB -0.020 31.520 31.700 -0.266 0.000 0.787 173 Y N -1.359 119.036 120.300 0.158 0.000 2.482 173 Y HA 0.065 2.086 4.550 -4.214 0.000 0.270 173 Y C 1.233 177.299 175.900 0.277 0.000 1.152 173 Y CA -0.547 57.682 58.100 0.215 0.000 1.292 173 Y CB -0.708 37.827 38.460 0.124 0.000 1.070 173 Y HN -0.225 nan 8.280 nan 0.000 0.528 174 V N -0.202 119.858 119.914 0.244 0.000 2.715 174 V HA 0.577 2.167 4.120 -4.217 0.000 0.299 174 V C 0.574 176.446 176.094 -0.371 0.000 1.054 174 V CA -1.575 60.723 62.300 -0.004 0.000 1.077 174 V CB 0.380 32.150 31.823 -0.089 0.000 0.972 174 V HN 0.179 nan 8.190 nan 0.000 0.484 175 A N 5.899 128.326 122.820 -0.655 0.000 2.407 175 A HA 0.529 2.319 4.320 -4.217 0.000 0.248 175 A C -0.649 176.348 177.584 -0.978 0.000 1.082 175 A CA -0.980 50.274 52.037 -1.304 0.000 0.785 175 A CB -0.037 18.519 19.000 -0.739 0.000 1.020 175 A HN 0.843 nan 8.150 nan 0.000 0.489 176 P HA -0.196 nan 4.420 nan 0.000 0.218 176 P C 1.028 178.054 177.300 -0.457 0.000 1.149 176 P CA 1.491 64.172 63.100 -0.698 0.000 0.817 176 P CB 0.071 31.393 31.700 -0.631 0.000 0.785 177 E N 0.816 120.754 120.200 -0.437 0.000 2.268 177 E HA -0.154 1.666 4.350 -4.217 0.000 0.195 177 E C 2.125 178.482 176.600 -0.406 0.000 0.995 177 E CA 0.655 56.877 56.400 -0.298 0.000 0.836 177 E CB -1.316 28.274 29.700 -0.184 0.000 0.763 177 E HN 0.307 nan 8.360 nan 0.000 0.491 178 L N 0.218 121.019 121.223 -0.704 0.000 2.291 178 L HA 0.005 1.815 4.340 -4.217 0.000 0.214 178 L C 2.267 178.953 176.870 -0.306 0.000 1.120 178 L CA 0.607 54.936 54.840 -0.853 0.000 0.799 178 L CB -0.010 41.477 42.059 -0.953 0.000 0.925 178 L HN 0.061 nan 8.230 nan 0.000 0.446 179 L N -0.141 120.917 121.223 -0.276 0.000 2.375 179 L HA -0.047 1.763 4.340 -4.217 0.000 0.215 179 L C 2.011 178.819 176.870 -0.103 0.000 1.108 179 L CA 0.883 55.623 54.840 -0.167 0.000 0.830 179 L CB -0.107 41.833 42.059 -0.198 0.000 0.959 179 L HN 0.363 nan 8.230 nan 0.000 0.457 180 K N -0.986 119.352 120.400 -0.103 0.000 2.438 180 K HA 0.257 2.047 4.320 -4.217 0.000 0.206 180 K C 0.377 176.973 176.600 -0.006 0.000 1.081 180 K CA -0.281 55.975 56.287 -0.051 0.000 1.053 180 K CB 0.718 33.182 32.500 -0.059 0.000 0.908 180 K HN 0.040 nan 8.250 nan 0.000 0.556 181 R N 0.925 121.445 120.500 0.035 0.000 2.670 181 R HA 0.364 2.174 4.340 -4.217 0.000 0.289 181 R C 0.375 176.763 176.300 0.146 0.000 0.965 181 R CA -0.760 55.399 56.100 0.099 0.000 0.899 181 R CB 1.811 32.199 30.300 0.147 0.000 1.173 181 R HN -0.017 nan 8.270 nan 0.000 0.456 182 R N 1.022 121.563 120.500 0.069 0.000 2.081 182 R HA -0.080 1.730 4.340 -4.217 0.000 0.235 182 R C -0.125 176.155 176.300 -0.033 0.000 1.131 182 R CA 1.619 57.731 56.100 0.021 0.000 0.960 182 R CB 0.358 30.652 30.300 -0.010 0.000 0.856 182 R HN 0.573 nan 8.270 nan 0.000 0.436 183 E N -1.469 118.699 120.200 -0.052 0.000 2.383 183 E HA 0.328 2.148 4.350 -4.217 0.000 0.275 183 E C -1.585 174.930 176.600 -0.140 0.000 0.918 183 E CA -0.698 55.542 56.400 -0.266 0.000 0.764 183 E CB 2.102 31.657 29.700 -0.241 0.000 1.252 183 E HN -0.002 nan 8.360 nan 0.000 0.449 184 F N -1.925 117.956 119.950 -0.115 0.000 2.668 184 F HA 0.440 2.437 4.527 -4.218 0.000 0.309 184 F C -0.448 175.259 175.800 -0.156 0.000 1.117 184 F CA -1.215 56.717 58.000 -0.114 0.000 0.951 184 F CB 0.680 39.645 39.000 -0.059 0.000 1.323 184 F HN 0.300 nan 8.300 nan 0.000 0.451 185 H N 1.127 120.305 119.070 0.179 0.000 2.815 185 H HA 0.350 2.376 4.556 -4.217 0.000 0.350 185 H C 0.744 176.120 175.328 0.081 0.000 1.080 185 H CA 0.720 56.816 56.048 0.080 0.000 1.433 185 H CB 1.806 31.594 29.762 0.044 0.000 1.432 185 H HN 0.949 nan 8.280 nan 0.000 0.592 186 A N 3.618 126.444 122.820 0.010 0.000 1.897 186 A HA -0.128 1.661 4.320 -4.217 0.000 0.215 186 A C 2.174 179.586 177.584 -0.287 0.000 1.181 186 A CA 1.239 53.171 52.037 -0.176 0.000 0.620 186 A CB -0.207 18.498 19.000 -0.492 0.000 0.821 186 A HN 0.803 nan 8.150 nan 0.000 0.443 187 E N -0.435 119.490 120.200 -0.458 0.000 2.051 187 E HA -0.137 1.683 4.350 -4.217 0.000 0.192 187 E C -0.676 175.923 176.600 -0.001 0.000 0.991 187 E CA 1.467 57.619 56.400 -0.413 0.000 0.799 187 E CB -0.820 28.638 29.700 -0.404 0.000 0.748 187 E HN 0.457 nan 8.360 nan 0.000 0.449 188 P HA -0.107 nan 4.420 nan 0.000 0.222 188 P C 1.224 178.623 177.300 0.165 0.000 1.147 188 P CA 0.797 63.976 63.100 0.130 0.000 0.790 188 P CB 0.128 31.902 31.700 0.123 0.000 0.780 189 V N 0.296 120.270 119.914 0.100 0.000 2.358 189 V HA -0.201 1.389 4.120 -4.217 0.000 0.246 189 V C 1.870 178.070 176.094 0.176 0.000 1.047 189 V CA 2.021 64.368 62.300 0.079 0.000 1.035 189 V CB -1.091 30.730 31.823 -0.003 0.000 0.658 189 V HN 0.101 nan 8.190 nan 0.000 0.452 190 D N -0.241 120.268 120.400 0.181 0.000 2.224 190 D HA -0.084 2.026 4.640 -4.217 0.000 0.205 190 D C 2.118 178.546 176.300 0.213 0.000 0.965 190 D CA 0.840 54.968 54.000 0.213 0.000 0.852 190 D CB -0.003 40.971 40.800 0.290 0.000 0.947 190 D HN 0.297 nan 8.370 nan 0.000 0.494 191 V N 0.612 120.669 119.914 0.239 0.000 2.323 191 V HA -0.159 1.431 4.120 -4.217 0.000 0.244 191 V C 2.152 178.404 176.094 0.264 0.000 1.041 191 V CA 1.060 63.493 62.300 0.221 0.000 1.025 191 V CB -0.313 31.636 31.823 0.209 0.000 0.656 191 V HN 0.375 nan 8.190 nan 0.000 0.451 192 W N 1.710 123.085 121.300 0.126 0.000 2.315 192 W HA -0.304 1.826 4.660 -4.218 0.000 0.323 192 W C 2.839 179.446 176.519 0.147 0.000 1.233 192 W CA 3.058 60.483 57.345 0.133 0.000 1.267 192 W CB -0.828 28.694 29.460 0.103 0.000 1.160 192 W HN 0.507 nan 8.180 nan 0.000 0.474 193 S N 0.252 116.239 115.700 0.479 0.000 2.387 193 S HA -0.262 1.678 4.470 -4.217 0.000 0.230 193 S C 1.969 176.716 174.600 0.246 0.000 1.035 193 S CA 1.766 60.195 58.200 0.381 0.000 1.014 193 S CB -1.393 61.987 63.200 0.300 0.000 0.836 193 S HN 0.305 nan 8.310 nan 0.000 0.466 194 C N 1.890 121.310 119.300 0.199 0.000 2.435 194 C HA 0.164 2.094 4.460 -4.217 0.000 0.279 194 C C 3.071 178.232 174.990 0.286 0.000 1.321 194 C CA 0.146 59.297 59.018 0.223 0.000 1.752 194 C CB -1.971 25.873 27.740 0.174 0.000 1.959 194 C HN 0.775 nan 8.230 nan 0.000 0.500 195 G N 1.311 110.193 108.800 0.137 0.000 2.433 195 G HA2 -0.151 1.279 3.960 -4.217 0.000 0.216 195 G HA3 -0.151 1.279 3.960 -4.217 0.000 0.216 195 G C 1.392 176.203 174.900 -0.147 0.000 1.186 195 G CA 0.839 45.912 45.100 -0.045 0.000 0.779 195 G HN 0.385 nan 8.290 nan 0.000 0.543 196 I N 0.975 121.440 120.570 -0.175 0.000 2.194 196 I HA -0.156 1.484 4.170 -4.217 0.000 0.246 196 I C 2.950 179.028 176.117 -0.064 0.000 1.093 196 I CA 0.858 62.033 61.300 -0.208 0.000 1.355 196 I CB -1.272 36.639 38.000 -0.150 0.000 1.046 196 I HN 0.033 nan 8.210 nan 0.000 0.413 197 V N 0.846 120.840 119.914 0.133 0.000 2.343 197 V HA -0.253 1.337 4.120 -4.217 0.000 0.247 197 V C 2.547 178.677 176.094 0.059 0.000 1.051 197 V CA 1.510 63.906 62.300 0.159 0.000 1.036 197 V CB -0.624 31.304 31.823 0.176 0.000 0.654 197 V HN 0.332 nan 8.190 nan 0.000 0.451 198 L N 0.045 121.289 121.223 0.036 0.000 2.046 198 L HA -0.139 1.671 4.340 -4.217 0.000 0.208 198 L C 2.421 179.169 176.870 -0.204 0.000 1.077 198 L CA 2.459 57.235 54.840 -0.107 0.000 0.747 198 L CB -1.101 40.748 42.059 -0.350 0.000 0.896 198 L HN 0.351 nan 8.230 nan 0.000 0.432 199 T N -0.062 114.349 114.554 -0.238 0.000 2.788 199 T HA -0.151 1.669 4.350 -4.217 0.000 0.268 199 T C 1.889 176.405 174.700 -0.307 0.000 1.044 199 T CA 1.371 63.277 62.100 -0.323 0.000 1.139 199 T CB -0.508 68.097 68.868 -0.439 0.000 0.867 199 T HN 0.538 nan 8.240 nan 0.000 0.454 200 A N 1.312 123.996 122.820 -0.226 0.000 1.897 200 A HA 0.065 1.855 4.320 -4.217 0.000 0.215 200 A C 2.333 179.824 177.584 -0.155 0.000 1.181 200 A CA 1.134 53.056 52.037 -0.193 0.000 0.620 200 A CB -0.604 18.342 19.000 -0.091 0.000 0.821 200 A HN 0.429 nan 8.150 nan 0.000 0.443 201 M N -0.766 118.775 119.600 -0.099 0.000 2.213 201 M HA -0.065 1.884 4.480 -4.217 0.000 0.263 201 M C 1.493 177.743 176.300 -0.083 0.000 1.062 201 M CA 1.292 56.558 55.300 -0.056 0.000 1.105 201 M CB -0.330 32.291 32.600 0.033 0.000 1.385 201 M HN 0.325 nan 8.290 nan 0.000 0.417 202 L N -1.367 119.771 121.223 -0.142 0.000 2.607 202 L HA 0.169 1.979 4.340 -4.217 0.000 0.228 202 L C 1.643 178.411 176.870 -0.170 0.000 1.123 202 L CA -0.077 54.673 54.840 -0.151 0.000 0.890 202 L CB -0.011 41.919 42.059 -0.214 0.000 1.103 202 L HN 0.209 nan 8.230 nan 0.000 0.468 203 A N -1.523 121.175 122.820 -0.203 0.000 2.591 203 A HA 0.442 2.232 4.320 -4.217 0.000 0.204 203 A C 1.498 178.951 177.584 -0.217 0.000 1.410 203 A CA 0.534 52.433 52.037 -0.230 0.000 1.065 203 A CB 0.330 19.130 19.000 -0.334 0.000 1.362 203 A HN 0.272 nan 8.150 nan 0.000 0.566 204 G N 0.640 109.317 108.800 -0.204 0.000 2.187 204 G HA2 -0.259 1.171 3.960 -4.217 0.000 0.261 204 G HA3 -0.259 1.171 3.960 -4.217 0.000 0.261 204 G C -0.065 174.705 174.900 -0.215 0.000 1.000 204 G CA 1.238 46.219 45.100 -0.198 0.000 0.718 204 G HN 1.416 nan 8.290 nan 0.000 0.519 205 E N -1.113 118.930 120.200 -0.261 0.000 2.413 205 E HA 0.685 2.505 4.350 -4.217 0.000 0.277 205 E C -0.518 175.862 176.600 -0.368 0.000 0.958 205 E CA -1.424 54.811 56.400 -0.275 0.000 0.779 205 E CB 1.031 30.572 29.700 -0.265 0.000 1.278 205 E HN 0.178 nan 8.360 nan 0.000 0.456 206 L N 2.387 123.399 121.223 -0.352 0.000 2.326 206 L HA 0.316 2.126 4.340 -4.217 0.000 0.278 206 L C -1.384 175.140 176.870 -0.577 0.000 1.092 206 L CA -1.798 52.748 54.840 -0.490 0.000 0.810 206 L CB 0.975 42.783 42.059 -0.419 0.000 1.153 206 L HN 0.604 nan 8.230 nan 0.000 0.439 207 P HA -0.083 nan 4.420 nan 0.000 0.219 207 P C -0.800 176.284 177.300 -0.361 0.000 1.150 207 P CA 1.140 63.718 63.100 -0.869 0.000 0.814 207 P CB 0.118 30.936 31.700 -1.471 0.000 0.787 208 W N -2.238 119.016 121.300 -0.077 0.000 3.066 208 W HA 0.382 2.511 4.660 -4.217 0.000 0.330 208 W C 0.093 176.582 176.519 -0.051 0.000 1.253 208 W CA -0.829 56.509 57.345 -0.012 0.000 1.187 208 W CB -0.437 29.075 29.460 0.086 0.000 1.434 208 W HN -0.427 nan 8.180 nan 0.000 0.572 209 D N 0.545 121.112 120.400 0.278 0.000 2.117 209 D HA -0.107 2.003 4.640 -4.217 0.000 0.198 209 D C 0.461 176.873 176.300 0.187 0.000 0.982 209 D CA 1.644 55.739 54.000 0.157 0.000 0.828 209 D CB 0.279 41.140 40.800 0.102 0.000 0.967 209 D HN 0.566 nan 8.370 nan 0.000 0.464 210 Q N -1.066 118.860 119.800 0.209 0.000 2.522 210 Q HA 0.364 2.174 4.340 -4.217 0.000 0.285 210 Q C -3.112 172.730 176.000 -0.264 0.000 0.982 210 Q CA -1.609 54.228 55.803 0.058 0.000 0.805 210 Q CB 2.441 31.164 28.738 -0.025 0.000 1.457 210 Q HN -0.230 nan 8.270 nan 0.000 0.394 211 P HA 0.084 nan 4.420 nan 0.000 0.219 211 P C -0.941 175.846 177.300 -0.855 0.000 1.832 211 P CA 0.113 62.466 63.100 -1.246 0.000 1.014 211 P CB -0.012 30.960 31.700 -1.212 0.000 1.939 212 S N -0.529 114.921 115.700 -0.417 0.000 2.566 212 S HA 0.363 2.303 4.470 -4.217 0.000 0.298 212 S C 0.574 175.211 174.600 0.061 0.000 1.083 212 S CA -0.618 57.497 58.200 -0.141 0.000 0.978 212 S CB 1.601 64.738 63.200 -0.104 0.000 1.073 212 S HN -0.142 nan 8.310 nan 0.000 0.491 213 D N 1.784 122.238 120.400 0.090 0.000 2.221 213 D HA -0.115 1.995 4.640 -4.217 0.000 0.204 213 D C 2.034 178.365 176.300 0.050 0.000 0.982 213 D CA 1.742 55.792 54.000 0.082 0.000 0.857 213 D CB -0.212 40.613 40.800 0.041 0.000 0.934 213 D HN 0.672 nan 8.370 nan 0.000 0.475 214 S N -0.841 114.877 115.700 0.030 0.000 2.493 214 S HA -0.160 1.780 4.470 -4.217 0.000 0.243 214 S C 1.033 175.658 174.600 0.042 0.000 0.991 214 S CA 0.094 58.309 58.200 0.026 0.000 0.957 214 S CB -0.572 62.635 63.200 0.011 0.000 0.756 214 S HN 0.342 nan 8.310 nan 0.000 0.521 215 C N 2.329 121.665 119.300 0.059 0.000 2.246 215 C HA 0.514 2.444 4.460 -4.217 0.000 0.329 215 C C 1.677 176.740 174.990 0.121 0.000 1.221 215 C CA -0.695 58.376 59.018 0.089 0.000 1.697 215 C CB 0.348 28.138 27.740 0.084 0.000 2.312 215 C HN 0.666 nan 8.230 nan 0.000 0.509 216 Q N 3.085 122.952 119.800 0.110 0.000 2.077 216 Q HA -0.188 1.622 4.340 -4.217 0.000 0.206 216 Q C 1.710 177.806 176.000 0.160 0.000 0.989 216 Q CA 2.415 58.284 55.803 0.109 0.000 0.853 216 Q CB -0.002 28.792 28.738 0.093 0.000 0.907 216 Q HN 0.890 nan 8.270 nan 0.000 0.418 217 E N -1.220 119.115 120.200 0.225 0.000 2.110 217 E HA -0.171 1.649 4.350 -4.217 0.000 0.193 217 E C 1.632 178.526 176.600 0.489 0.000 0.988 217 E CA 1.280 57.888 56.400 0.345 0.000 0.804 217 E CB -0.468 29.461 29.700 0.382 0.000 0.745 217 E HN 0.488 nan 8.360 nan 0.000 0.458 218 Y N 0.951 121.376 120.300 0.208 0.000 2.242 218 Y HA -0.140 1.881 4.550 -4.216 0.000 0.291 218 Y C 2.104 178.031 175.900 0.045 0.000 1.137 218 Y CA 1.300 59.348 58.100 -0.086 0.000 1.181 218 Y CB -0.245 37.864 38.460 -0.585 0.000 0.989 218 Y HN -0.061 nan 8.280 nan 0.000 0.527 219 S N 0.243 115.927 115.700 -0.027 0.000 2.382 219 S HA -0.194 1.746 4.470 -4.217 0.000 0.228 219 S C 1.522 176.087 174.600 -0.060 0.000 1.027 219 S CA 1.492 59.633 58.200 -0.098 0.000 0.991 219 S CB -0.352 62.843 63.200 -0.009 0.000 0.823 219 S HN 0.539 nan 8.310 nan 0.000 0.469 220 D N 0.257 120.695 120.400 0.064 0.000 2.178 220 D HA -0.088 2.022 4.640 -4.217 0.000 0.202 220 D C 1.484 177.822 176.300 0.062 0.000 0.974 220 D CA 0.576 54.620 54.000 0.074 0.000 0.841 220 D CB -0.233 40.649 40.800 0.136 0.000 0.953 220 D HN 0.573 nan 8.370 nan 0.000 0.478 221 W N 2.052 123.322 121.300 -0.050 0.000 2.409 221 W HA -0.110 2.021 4.660 -4.216 0.000 0.299 221 W C 1.528 177.898 176.519 -0.248 0.000 1.203 221 W CA 0.762 58.009 57.345 -0.163 0.000 1.298 221 W CB 0.004 29.502 29.460 0.064 0.000 1.127 221 W HN -0.089 nan 8.180 nan 0.000 0.528 222 K N 0.520 120.699 120.400 -0.369 0.000 2.209 222 K HA -0.177 1.613 4.320 -4.217 0.000 0.204 222 K C 1.571 177.965 176.600 -0.343 0.000 1.048 222 K CA 1.623 57.643 56.287 -0.444 0.000 0.940 222 K CB -0.229 32.024 32.500 -0.411 0.000 0.729 222 K HN 0.203 nan 8.250 nan 0.000 0.451 223 E N 0.369 120.418 120.200 -0.250 0.000 2.479 223 E HA 0.019 1.838 4.350 -4.217 0.000 0.193 223 E C -0.427 176.058 176.600 -0.192 0.000 1.049 223 E CA -0.029 56.266 56.400 -0.175 0.000 0.870 223 E CB 0.415 30.061 29.700 -0.091 0.000 0.944 223 E HN 0.071 nan 8.360 nan 0.000 0.492 224 K N 0.268 120.478 120.400 -0.318 0.000 3.230 224 K HA -0.192 1.598 4.320 -4.217 0.000 0.285 224 K C -0.643 175.852 176.600 -0.175 0.000 1.196 224 K CA 0.654 56.751 56.287 -0.318 0.000 0.838 224 K CB -1.838 30.506 32.500 -0.260 0.000 1.262 224 K HN 0.220 nan 8.250 nan 0.000 0.492 225 K N 1.611 121.906 120.400 -0.174 0.000 2.408 225 K HA 0.027 1.817 4.320 -4.217 0.000 0.231 225 K C 1.290 177.676 176.600 -0.357 0.000 1.261 225 K CA 0.638 56.742 56.287 -0.304 0.000 1.193 225 K CB -0.335 31.946 32.500 -0.365 0.000 1.431 225 K HN 0.292 nan 8.250 nan 0.000 0.243 226 T N -2.650 111.835 114.554 -0.115 0.000 3.160 226 T HA -0.099 1.721 4.350 -4.217 0.000 0.257 226 T C 1.434 176.225 174.700 0.153 0.000 1.147 226 T CA 0.098 62.247 62.100 0.083 0.000 1.064 226 T CB -0.455 68.489 68.868 0.127 0.000 0.949 226 T HN 0.546 nan 8.240 nan 0.000 0.526 227 Y N 0.748 121.150 120.300 0.169 0.000 2.578 227 Y HA 0.542 2.562 4.550 -4.216 0.000 0.297 227 Y C 0.444 176.424 175.900 0.134 0.000 1.176 227 Y CA -1.285 56.890 58.100 0.125 0.000 1.315 227 Y CB -0.786 37.721 38.460 0.078 0.000 1.031 227 Y HN 0.170 nan 8.280 nan 0.000 0.524 228 L N 0.731 121.892 121.223 -0.104 0.000 2.365 228 L HA 0.333 2.142 4.340 -4.217 0.000 0.267 228 L C -0.014 176.871 176.870 0.026 0.000 1.033 228 L CA -1.226 53.614 54.840 0.001 0.000 0.802 228 L CB 0.474 42.497 42.059 -0.059 0.000 1.267 228 L HN 0.011 nan 8.230 nan 0.000 0.457 229 N N 1.165 119.824 118.700 -0.068 0.000 2.508 229 N HA 0.143 2.353 4.740 -4.217 0.000 0.264 229 N C -1.874 173.337 175.510 -0.498 0.000 1.216 229 N CA -1.251 51.660 53.050 -0.233 0.000 0.943 229 N CB 0.884 39.264 38.487 -0.178 0.000 1.113 229 N HN 0.316 nan 8.380 nan 0.000 0.447 230 P HA 0.103 nan 4.420 nan 0.000 0.251 230 P C 0.606 177.549 177.300 -0.595 0.000 1.223 230 P CA 0.419 63.063 63.100 -0.761 0.000 0.796 230 P CB 0.075 31.218 31.700 -0.928 0.000 1.068 231 W N 2.599 123.833 121.300 -0.109 0.000 2.363 231 W HA -0.127 2.003 4.660 -4.217 0.000 0.296 231 W C 2.124 178.617 176.519 -0.044 0.000 1.212 231 W CA 0.926 58.227 57.345 -0.072 0.000 1.260 231 W CB -1.083 28.393 29.460 0.026 0.000 1.131 231 W HN 0.034 nan 8.180 nan 0.000 0.530 232 K N 1.142 121.619 120.400 0.129 0.000 2.360 232 K HA -0.070 1.720 4.320 -4.217 0.000 0.201 232 K C 1.386 178.002 176.600 0.027 0.000 1.046 232 K CA 1.325 57.668 56.287 0.094 0.000 0.945 232 K CB -0.420 32.138 32.500 0.097 0.000 0.750 232 K HN 0.152 nan 8.250 nan 0.000 0.464 233 K N 0.663 121.042 120.400 -0.034 0.000 2.444 233 K HA 0.197 1.987 4.320 -4.217 0.000 0.193 233 K C 0.061 176.623 176.600 -0.064 0.000 1.024 233 K CA 0.152 56.402 56.287 -0.063 0.000 1.077 233 K CB 0.224 32.654 32.500 -0.116 0.000 0.833 233 K HN 0.181 nan 8.250 nan 0.000 0.517 234 I N 1.596 122.140 120.570 -0.042 0.000 2.362 234 I HA 0.063 1.703 4.170 -4.217 0.000 0.289 234 I C -0.146 175.947 176.117 -0.039 0.000 0.994 234 I CA -0.950 60.310 61.300 -0.068 0.000 1.158 234 I CB 1.402 39.357 38.000 -0.075 0.000 1.315 234 I HN 0.005 nan 8.210 nan 0.000 0.451 235 D N 3.500 123.865 120.400 -0.059 0.000 2.443 235 D HA -0.097 2.013 4.640 -4.217 0.000 0.234 235 D C 1.405 177.683 176.300 -0.038 0.000 1.172 235 D CA 0.521 54.505 54.000 -0.028 0.000 0.878 235 D CB 1.028 41.824 40.800 -0.007 0.000 1.204 235 D HN 0.603 nan 8.370 nan 0.000 0.453 236 S N 1.950 117.657 115.700 0.011 0.000 2.453 236 S HA -0.112 1.828 4.470 -4.217 0.000 0.231 236 S C 1.890 176.506 174.600 0.027 0.000 1.005 236 S CA 0.647 58.866 58.200 0.032 0.000 0.949 236 S CB -0.309 62.920 63.200 0.049 0.000 0.774 236 S HN 0.531 nan 8.310 nan 0.000 0.510 237 A N 3.305 126.145 122.820 0.032 0.000 1.841 237 A HA 0.131 1.921 4.320 -4.217 0.000 0.214 237 A C 0.201 177.743 177.584 -0.070 0.000 1.195 237 A CA 1.372 53.461 52.037 0.088 0.000 0.611 237 A CB -1.790 17.373 19.000 0.271 0.000 0.835 237 A HN 0.552 nan 8.150 nan 0.000 0.443 238 P HA -0.130 nan 4.420 nan 0.000 0.216 238 P C 1.592 178.641 177.300 -0.418 0.000 1.150 238 P CA 0.742 63.272 63.100 -0.951 0.000 0.837 238 P CB -0.120 30.786 31.700 -1.323 0.000 0.786 239 L N -0.190 120.904 121.223 -0.214 0.000 2.131 239 L HA -0.083 1.727 4.340 -4.217 0.000 0.210 239 L C 2.219 179.129 176.870 0.067 0.000 1.092 239 L CA 1.849 56.658 54.840 -0.052 0.000 0.759 239 L CB -1.607 40.481 42.059 0.050 0.000 0.903 239 L HN -0.107 nan 8.230 nan 0.000 0.435 240 A N -0.963 121.919 122.820 0.104 0.000 1.930 240 A HA -0.166 1.624 4.320 -4.217 0.000 0.217 240 A C 2.189 179.857 177.584 0.140 0.000 1.175 240 A CA 1.638 53.778 52.037 0.173 0.000 0.627 240 A CB -0.847 18.219 19.000 0.109 0.000 0.815 240 A HN 0.449 nan 8.150 nan 0.000 0.443 241 L N -0.128 121.137 121.223 0.071 0.000 2.017 241 L HA -0.080 1.729 4.340 -4.217 0.000 0.208 241 L C 2.192 179.079 176.870 0.029 0.000 1.073 241 L CA 1.695 56.577 54.840 0.070 0.000 0.745 241 L CB -0.605 41.492 42.059 0.064 0.000 0.894 241 L HN 0.386 nan 8.230 nan 0.000 0.432 242 L N -1.204 119.986 121.223 -0.055 0.000 2.191 242 L HA -0.214 1.596 4.340 -4.217 0.000 0.212 242 L C 2.594 179.506 176.870 0.070 0.000 1.103 242 L CA 0.799 55.588 54.840 -0.086 0.000 0.769 242 L CB -0.873 41.080 42.059 -0.177 0.000 0.908 242 L HN 0.414 nan 8.230 nan 0.000 0.438 243 H N 0.558 119.724 119.070 0.159 0.000 2.421 243 H HA -0.107 1.919 4.556 -4.217 0.000 0.298 243 H C 2.094 177.477 175.328 0.091 0.000 1.087 243 H CA 1.268 57.385 56.048 0.115 0.000 1.330 243 H CB 0.222 29.952 29.762 -0.054 0.000 1.388 243 H HN 0.363 nan 8.280 nan 0.000 0.526 244 K N -0.110 120.401 120.400 0.185 0.000 2.243 244 K HA 0.043 1.833 4.320 -4.217 0.000 0.201 244 K C 2.175 178.856 176.600 0.136 0.000 1.051 244 K CA 0.511 56.882 56.287 0.139 0.000 0.970 244 K CB 0.483 33.053 32.500 0.117 0.000 0.755 244 K HN 0.183 nan 8.250 nan 0.000 0.465 245 I N 0.963 121.596 120.570 0.105 0.000 2.339 245 I HA -0.136 1.504 4.170 -4.217 0.000 0.245 245 I C 1.125 177.246 176.117 0.008 0.000 1.096 245 I CA 0.740 62.083 61.300 0.071 0.000 1.408 245 I CB 0.048 38.062 38.000 0.023 0.000 1.092 245 I HN 0.011 nan 8.210 nan 0.000 0.423 246 L N 2.417 123.591 121.223 -0.083 0.000 2.821 246 L HA 0.143 1.953 4.340 -4.217 0.000 0.239 246 L C -0.380 176.697 176.870 0.345 0.000 1.391 246 L CA -0.259 54.413 54.840 -0.279 0.000 1.231 246 L CB -0.641 41.155 42.059 -0.438 0.000 1.598 246 L HN -0.017 nan 8.230 nan 0.000 0.428 247 V N 0.503 120.653 119.914 0.394 0.000 2.407 247 V HA 0.032 1.622 4.120 -4.217 0.000 0.278 247 V C 1.360 177.767 176.094 0.521 0.000 1.037 247 V CA -0.197 62.339 62.300 0.393 0.000 0.900 247 V CB 1.951 33.923 31.823 0.248 0.000 0.983 247 V HN 0.496 nan 8.190 nan 0.000 0.459 248 E N 4.098 124.545 120.200 0.412 0.000 2.106 248 E HA -0.148 1.672 4.350 -4.217 0.000 0.192 248 E C 1.035 177.739 176.600 0.172 0.000 0.984 248 E CA 0.451 57.052 56.400 0.334 0.000 0.806 248 E CB 0.147 30.003 29.700 0.260 0.000 0.750 248 E HN 0.705 nan 8.360 nan 0.000 0.458 249 N N 1.150 119.939 118.700 0.148 0.000 2.401 249 N HA 0.018 2.228 4.740 -4.217 0.000 0.255 249 N C -1.880 173.701 175.510 0.119 0.000 1.110 249 N CA -1.893 51.218 53.050 0.101 0.000 0.949 249 N CB 1.367 39.902 38.487 0.079 0.000 1.110 249 N HN -0.016 nan 8.380 nan 0.000 0.490 250 P HA -0.061 nan 4.420 nan 0.000 0.225 250 P C 0.542 177.901 177.300 0.099 0.000 1.148 250 P CA 0.886 64.055 63.100 0.116 0.000 0.779 250 P CB 0.407 32.169 31.700 0.103 0.000 0.780 251 S N -0.299 115.450 115.700 0.082 0.000 2.470 251 S HA 0.140 2.080 4.470 -4.217 0.000 0.225 251 S C 2.058 176.691 174.600 0.056 0.000 1.006 251 S CA 0.745 58.976 58.200 0.052 0.000 0.934 251 S CB -0.372 62.856 63.200 0.047 0.000 0.778 251 S HN 0.189 nan 8.310 nan 0.000 0.517 252 A N 1.427 124.291 122.820 0.074 0.000 2.081 252 A HA 0.171 1.961 4.320 -4.217 0.000 0.214 252 A C 1.208 178.848 177.584 0.093 0.000 1.158 252 A CA 0.026 52.107 52.037 0.073 0.000 0.724 252 A CB -0.207 18.837 19.000 0.072 0.000 0.826 252 A HN 0.376 nan 8.150 nan 0.000 0.463 253 R N 0.469 121.044 120.500 0.124 0.000 2.570 253 R HA 0.223 2.033 4.340 -4.217 0.000 0.277 253 R C 0.019 176.392 176.300 0.121 0.000 1.039 253 R CA -0.194 55.999 56.100 0.155 0.000 1.065 253 R CB 0.082 30.510 30.300 0.214 0.000 0.964 253 R HN 0.445 nan 8.270 nan 0.000 0.428 254 I N 3.620 124.263 120.570 0.121 0.000 2.815 254 I HA -0.062 1.578 4.170 -4.217 0.000 0.291 254 I C 0.443 176.620 176.117 0.099 0.000 1.209 254 I CA 0.607 61.967 61.300 0.099 0.000 1.431 254 I CB 0.767 38.829 38.000 0.103 0.000 1.351 254 I HN 0.864 nan 8.210 nan 0.000 0.585 255 T N 4.343 118.942 114.554 0.075 0.000 2.912 255 T HA 0.384 2.204 4.350 -4.217 0.000 0.280 255 T C 1.304 176.039 174.700 0.059 0.000 0.989 255 T CA -0.696 61.448 62.100 0.073 0.000 0.995 255 T CB 1.351 70.252 68.868 0.056 0.000 1.077 255 T HN 0.538 nan 8.240 nan 0.000 0.531 256 I N 0.826 121.432 120.570 0.058 0.000 2.252 256 I HA -0.013 1.627 4.170 -4.217 0.000 0.245 256 I C -0.721 175.384 176.117 -0.020 0.000 1.102 256 I CA 0.689 61.999 61.300 0.017 0.000 1.385 256 I CB -1.409 36.603 38.000 0.020 0.000 1.064 256 I HN 0.501 nan 8.210 nan 0.000 0.414 257 P HA -0.175 nan 4.420 nan 0.000 0.216 257 P C 0.961 178.249 177.300 -0.020 0.000 1.150 257 P CA 1.560 64.658 63.100 -0.003 0.000 0.843 257 P CB -0.036 31.676 31.700 0.020 0.000 0.787 258 D N -1.363 119.036 120.400 -0.002 0.000 2.234 258 D HA -0.016 2.094 4.640 -4.217 0.000 0.205 258 D C 1.950 178.242 176.300 -0.014 0.000 0.962 258 D CA 0.642 54.645 54.000 0.005 0.000 0.855 258 D CB -0.489 40.329 40.800 0.030 0.000 0.951 258 D HN 0.199 nan 8.370 nan 0.000 0.500 259 I N 0.855 121.400 120.570 -0.041 0.000 2.286 259 I HA -0.233 1.407 4.170 -4.217 0.000 0.248 259 I C 2.051 177.938 176.117 -0.385 0.000 1.115 259 I CA 1.027 62.272 61.300 -0.092 0.000 1.392 259 I CB -0.129 37.850 38.000 -0.034 0.000 1.065 259 I HN -0.108 nan 8.210 nan 0.000 0.418 260 K N 0.873 121.023 120.400 -0.417 0.000 2.442 260 K HA -0.142 1.648 4.320 -4.217 0.000 0.199 260 K C 1.450 177.979 176.600 -0.118 0.000 1.044 260 K CA 0.989 57.005 56.287 -0.452 0.000 0.941 260 K CB 0.005 32.396 32.500 -0.181 0.000 0.759 260 K HN 0.373 nan 8.250 nan 0.000 0.472 261 K N 0.499 120.870 120.400 -0.047 0.000 2.358 261 K HA 0.024 1.813 4.320 -4.217 0.000 0.200 261 K C -0.192 176.463 176.600 0.092 0.000 1.030 261 K CA -0.156 56.156 56.287 0.042 0.000 1.097 261 K CB 0.404 32.924 32.500 0.032 0.000 0.862 261 K HN 0.111 nan 8.250 nan 0.000 0.534 262 D N 1.281 121.751 120.400 0.117 0.000 2.423 262 D HA -0.047 2.063 4.640 -4.217 0.000 0.238 262 D C 1.235 177.679 176.300 0.240 0.000 1.142 262 D CA 0.043 54.156 54.000 0.189 0.000 0.884 262 D CB 1.011 41.957 40.800 0.243 0.000 1.199 262 D HN -0.037 nan 8.370 nan 0.000 0.438 263 R N 2.764 123.389 120.500 0.209 0.000 2.073 263 R HA -0.161 1.649 4.340 -4.217 0.000 0.234 263 R C 1.755 178.195 176.300 0.233 0.000 1.134 263 R CA 1.569 57.783 56.100 0.189 0.000 0.952 263 R CB -0.384 30.009 30.300 0.155 0.000 0.850 263 R HN 0.803 nan 8.270 nan 0.000 0.433 264 W N 0.195 121.568 121.300 0.123 0.000 2.388 264 W HA -0.215 1.915 4.660 -4.218 0.000 0.294 264 W C 1.781 178.390 176.519 0.150 0.000 1.212 264 W CA 1.441 58.846 57.345 0.100 0.000 1.271 264 W CB -0.572 28.923 29.460 0.057 0.000 1.126 264 W HN 0.169 nan 8.180 nan 0.000 0.535 265 Y N 1.622 122.006 120.300 0.140 0.000 2.151 265 Y HA -0.307 1.713 4.550 -4.218 0.000 0.284 265 Y C 2.019 177.930 175.900 0.019 0.000 1.166 265 Y CA 2.484 60.618 58.100 0.058 0.000 1.163 265 Y CB -0.547 38.086 38.460 0.288 0.000 0.974 265 Y HN -0.063 nan 8.280 nan 0.000 0.511 266 N N 0.380 119.175 118.700 0.157 0.000 2.353 266 N HA -0.029 2.181 4.740 -4.217 0.000 0.185 266 N C -0.005 175.479 175.510 -0.044 0.000 1.098 266 N CA 0.224 53.309 53.050 0.057 0.000 0.872 266 N CB 0.026 38.584 38.487 0.118 0.000 0.970 266 N HN 0.260 nan 8.380 nan 0.000 0.467 267 K N 2.798 123.135 120.400 -0.106 0.000 2.378 267 K HA 0.149 1.938 4.320 -4.217 0.000 0.288 267 K C -2.548 173.953 176.600 -0.165 0.000 1.057 267 K CA -1.356 54.864 56.287 -0.110 0.000 0.971 267 K CB 0.635 33.084 32.500 -0.086 0.000 0.975 267 K HN -0.158 nan 8.250 nan 0.000 0.475 268 P HA 0.035 nan 4.420 nan 0.000 0.268 268 P C -1.044 176.203 177.300 -0.089 0.000 1.204 268 P CA 0.106 63.151 63.100 -0.092 0.000 0.768 268 P CB 0.550 32.217 31.700 -0.055 0.000 0.842 269 L N 1.285 122.448 121.223 -0.101 0.000 2.386 269 L HA 0.619 2.429 4.340 -4.217 0.000 0.271 269 L C 0.959 177.794 176.870 -0.059 0.000 0.993 269 L CA -1.102 53.691 54.840 -0.078 0.000 0.819 269 L CB 1.689 43.684 42.059 -0.106 0.000 1.294 269 L HN 0.256 nan 8.230 nan 0.000 0.414 270 K N 0.000 120.378 120.400 -0.036 0.000 2.780 270 K HA 0.000 1.790 4.320 -4.217 0.000 0.191 270 K CA 0.000 56.268 56.287 -0.031 0.000 0.838 270 K CB 0.000 32.489 32.500 -0.018 0.000 1.064 270 K HN 0.000 nan 8.250 nan 0.000 0.543