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 2yz7_1_E DATA FIRST_RESID 1 DATA SEQUENCE MLKGKKAVVT GSTSGIGLAM ATELAKAGAD VVINGFGQPE DIERERSTLE DATA SEQUENCE SKFGVKAYYL NADLSDAQAT RDFIAKAAEA LGGLDILVNN AGIQHTAPIE DATA SEQUENCE EFPVDKWNAI IALNLSAVFH GTAAALPIMQ KQGWGRIINI ASAHGLVASV DATA SEQUENCE NKSAYVAAKH GVVGLTKVTA LENAGKGITC NAICPGWVRT PLVEKQIEAI DATA SEQUENCE SQQKGIDIEA AARELLAEKQ PSLQFVTPEQ LGGAAVFLSS AAADQMTGTT DATA SEQUENCE LSLDGGWTAR 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.303 176.300 0.005 0.000 1.140 1 M CA 0.000 55.310 55.300 0.016 0.000 0.988 1 M CB 0.000 32.607 32.600 0.012 0.000 1.302 2 L N 0.886 122.109 121.223 0.000 0.000 3.025 2 L HA 0.394 4.735 4.340 0.000 0.000 0.307 2 L C -0.589 176.269 176.870 -0.020 0.000 1.303 2 L CA -0.373 54.460 54.840 -0.011 0.000 0.817 2 L CB 0.505 42.574 42.059 0.017 0.000 1.227 2 L HN 0.406 nan 8.230 nan 0.000 0.571 3 K N 0.694 121.080 120.400 -0.024 0.000 2.397 3 K HA 0.240 4.560 4.320 0.000 0.000 0.265 3 K C 1.281 177.861 176.600 -0.034 0.000 0.982 3 K CA 0.670 56.946 56.287 -0.018 0.000 0.931 3 K CB 0.286 32.777 32.500 -0.015 0.000 0.943 3 K HN 0.412 nan 8.250 nan 0.000 0.501 4 G N 1.559 110.349 108.800 -0.017 0.000 2.321 4 G HA2 -0.279 3.681 3.960 0.000 0.000 0.287 4 G HA3 -0.279 3.681 3.960 0.000 0.000 0.287 4 G C -0.192 174.686 174.900 -0.036 0.000 1.018 4 G CA 0.419 45.505 45.100 -0.023 0.000 0.855 4 G HN 0.378 nan 8.290 nan 0.000 0.507 5 K N 0.040 120.429 120.400 -0.018 0.000 2.156 5 K HA 0.429 4.749 4.320 0.000 0.000 0.254 5 K C 0.233 176.845 176.600 0.021 0.000 0.950 5 K CA -0.616 55.666 56.287 -0.008 0.000 0.849 5 K CB 1.308 33.812 32.500 0.007 0.000 1.100 5 K HN 0.245 nan 8.250 nan 0.000 0.434 6 K N 1.432 121.848 120.400 0.027 0.000 2.307 6 K HA 0.573 4.893 4.320 0.000 0.000 0.263 6 K C -0.755 175.860 176.600 0.026 0.000 0.973 6 K CA -0.725 55.575 56.287 0.021 0.000 0.846 6 K CB 1.917 34.413 32.500 -0.006 0.000 1.100 6 K HN 0.587 nan 8.250 nan 0.000 0.438 7 A N 2.543 125.379 122.820 0.027 0.000 2.414 7 A HA 0.664 4.984 4.320 0.000 0.000 0.306 7 A C -0.826 176.767 177.584 0.015 0.000 1.054 7 A CA -0.732 51.318 52.037 0.022 0.000 0.724 7 A CB 1.489 20.509 19.000 0.033 0.000 1.267 7 A HN 0.382 nan 8.150 nan 0.000 0.418 8 V N 1.529 121.442 119.914 -0.002 0.000 2.628 8 V HA 0.688 4.808 4.120 0.000 0.000 0.306 8 V C -0.526 175.598 176.094 0.050 0.000 1.045 8 V CA -0.511 61.792 62.300 0.005 0.000 0.905 8 V CB 1.708 33.484 31.823 -0.078 0.000 0.997 8 V HN 0.714 nan 8.190 nan 0.000 0.436 9 V N 2.634 122.609 119.914 0.101 0.000 2.686 9 V HA 0.535 4.655 4.120 0.000 0.000 0.306 9 V C 0.032 176.208 176.094 0.137 0.000 1.065 9 V CA -0.558 61.800 62.300 0.098 0.000 0.894 9 V CB 2.553 34.421 31.823 0.074 0.000 1.004 9 V HN 1.032 nan 8.190 nan 0.000 0.424 10 T N 0.141 114.755 114.554 0.101 0.000 2.909 10 T HA 0.595 4.945 4.350 0.000 0.000 0.286 10 T C 0.852 175.544 174.700 -0.014 0.000 1.002 10 T CA 0.222 62.349 62.100 0.044 0.000 1.074 10 T CB 1.430 70.313 68.868 0.025 0.000 0.984 10 T HN 2.113 nan 8.240 nan 0.000 0.495 11 G N 1.704 110.454 108.800 -0.084 0.000 2.371 11 G HA2 -0.223 3.737 3.960 0.000 0.000 0.299 11 G HA3 -0.223 3.737 3.960 0.000 0.000 0.299 11 G C 0.450 175.344 174.900 -0.009 0.000 1.014 11 G CA 0.272 45.320 45.100 -0.088 0.000 1.097 11 G HN 1.669 nan 8.290 nan 0.000 0.512 12 S N -1.710 114.009 115.700 0.031 0.000 2.593 12 S HA 0.204 4.675 4.470 0.000 0.000 0.236 12 S C 1.871 176.516 174.600 0.076 0.000 0.991 12 S CA 0.952 59.190 58.200 0.063 0.000 0.963 12 S CB 0.405 63.658 63.200 0.089 0.000 0.865 12 S HN 1.180 nan 8.310 nan 0.000 0.488 13 T N -0.197 114.399 114.554 0.069 0.000 3.072 13 T HA 0.218 4.568 4.350 0.000 0.000 0.266 13 T C 0.909 175.634 174.700 0.042 0.000 1.127 13 T CA 0.748 62.882 62.100 0.057 0.000 1.107 13 T CB -0.462 68.433 68.868 0.045 0.000 0.910 13 T HN 0.687 nan 8.240 nan 0.000 0.513 14 S N -1.497 114.229 115.700 0.044 0.000 2.815 14 S HA 0.655 5.125 4.470 0.000 0.000 0.296 14 S C 0.742 175.367 174.600 0.043 0.000 1.224 14 S CA -0.437 57.788 58.200 0.041 0.000 0.938 14 S CB 0.778 64.002 63.200 0.040 0.000 1.285 14 S HN 1.213 nan 8.310 nan 0.000 0.549 15 G N 1.132 109.957 108.800 0.042 0.000 2.602 15 G HA2 -0.253 3.707 3.960 0.000 0.000 0.317 15 G HA3 -0.253 3.707 3.960 0.000 0.000 0.317 15 G C 0.740 175.668 174.900 0.048 0.000 1.327 15 G CA 0.489 45.616 45.100 0.046 0.000 0.971 15 G HN 1.095 nan 8.290 nan 0.000 0.540 16 I N 2.062 122.664 120.570 0.053 0.000 2.286 16 I HA -0.097 4.073 4.170 0.000 0.000 0.248 16 I C 3.133 179.277 176.117 0.044 0.000 1.115 16 I CA 2.209 63.540 61.300 0.052 0.000 1.392 16 I CB -2.212 35.822 38.000 0.058 0.000 1.065 16 I HN 0.694 nan 8.210 nan 0.000 0.418 17 G N 1.458 110.283 108.800 0.041 0.000 2.514 17 G HA2 -0.292 3.668 3.960 0.000 0.000 0.217 17 G HA3 -0.292 3.668 3.960 0.000 0.000 0.217 17 G C 1.746 176.674 174.900 0.046 0.000 1.198 17 G CA 1.004 46.128 45.100 0.040 0.000 0.780 17 G HN 0.348 nan 8.290 nan 0.000 0.565 18 L N 1.445 122.698 121.223 0.050 0.000 2.046 18 L HA 0.164 4.504 4.340 0.000 0.000 0.208 18 L C 3.059 179.958 176.870 0.047 0.000 1.077 18 L CA 2.162 57.036 54.840 0.056 0.000 0.747 18 L CB -0.791 41.303 42.059 0.060 0.000 0.896 18 L HN 0.256 nan 8.230 nan 0.000 0.432 19 A N -1.025 121.820 122.820 0.043 0.000 2.076 19 A HA -0.216 4.104 4.320 0.000 0.000 0.220 19 A C 2.193 179.786 177.584 0.015 0.000 1.160 19 A CA 2.146 54.203 52.037 0.034 0.000 0.653 19 A CB -0.522 18.502 19.000 0.039 0.000 0.801 19 A HN 0.586 nan 8.150 nan 0.000 0.455 20 M N -1.586 118.025 119.600 0.018 0.000 2.412 20 M HA 0.070 4.550 4.480 0.000 0.000 0.263 20 M C 2.552 178.847 176.300 -0.008 0.000 1.122 20 M CA 1.020 56.324 55.300 0.007 0.000 1.179 20 M CB -0.284 32.328 32.600 0.020 0.000 1.335 20 M HN 0.389 nan 8.290 nan 0.000 0.465 21 A N 0.255 123.082 122.820 0.012 0.000 1.972 21 A HA -0.133 4.187 4.320 0.000 0.000 0.219 21 A C 2.143 179.703 177.584 -0.040 0.000 1.169 21 A CA 2.130 54.174 52.037 0.013 0.000 0.635 21 A CB -1.060 17.974 19.000 0.057 0.000 0.810 21 A HN 0.447 nan 8.150 nan 0.000 0.446 22 T N -0.570 113.953 114.554 -0.051 0.000 2.701 22 T HA -0.110 4.240 4.350 0.000 0.000 0.263 22 T C 1.932 176.410 174.700 -0.370 0.000 1.040 22 T CA 1.681 63.684 62.100 -0.161 0.000 1.147 22 T CB -0.231 68.621 68.868 -0.027 0.000 0.865 22 T HN 0.511 nan 8.240 nan 0.000 0.426 23 E N 0.915 120.996 120.200 -0.199 0.000 2.085 23 E HA -0.026 4.324 4.350 0.000 0.000 0.194 23 E C 2.126 178.618 176.600 -0.179 0.000 0.994 23 E CA 0.881 57.173 56.400 -0.180 0.000 0.801 23 E CB -0.505 29.154 29.700 -0.069 0.000 0.743 23 E HN 0.415 nan 8.360 nan 0.000 0.453 24 L N -0.454 120.698 121.223 -0.119 0.000 2.017 24 L HA -0.170 4.170 4.340 0.000 0.000 0.208 24 L C 2.428 179.230 176.870 -0.113 0.000 1.073 24 L CA 1.165 55.960 54.840 -0.076 0.000 0.745 24 L CB -0.645 41.399 42.059 -0.026 0.000 0.894 24 L HN 0.163 nan 8.230 nan 0.000 0.432 25 A N 0.395 123.114 122.820 -0.169 0.000 1.883 25 A HA -0.288 4.032 4.320 0.000 0.000 0.217 25 A C 2.358 179.776 177.584 -0.276 0.000 1.186 25 A CA 2.147 54.089 52.037 -0.160 0.000 0.624 25 A CB -0.560 18.363 19.000 -0.129 0.000 0.822 25 A HN 0.373 nan 8.150 nan 0.000 0.444 26 K N -0.269 119.744 120.400 -0.644 0.000 2.360 26 K HA -0.034 4.287 4.320 0.000 0.000 0.201 26 K C 1.601 178.113 176.600 -0.146 0.000 1.046 26 K CA 1.109 57.060 56.287 -0.559 0.000 0.940 26 K CB -0.256 31.855 32.500 -0.647 0.000 0.748 26 K HN 0.394 nan 8.250 nan 0.000 0.465 27 A N -0.165 122.590 122.820 -0.108 0.000 2.238 27 A HA 0.252 4.572 4.320 0.000 0.000 0.210 27 A C 1.274 178.855 177.584 -0.005 0.000 1.179 27 A CA 0.641 52.658 52.037 -0.033 0.000 0.827 27 A CB 0.021 19.008 19.000 -0.022 0.000 0.856 27 A HN 0.510 nan 8.150 nan 0.000 0.488 28 G N -2.373 106.428 108.800 0.002 0.000 2.159 28 G HA2 0.223 4.183 3.960 0.000 0.000 0.170 28 G HA3 0.223 4.183 3.960 0.000 0.000 0.170 28 G C 0.211 175.125 174.900 0.024 0.000 1.007 28 G CA 0.015 45.131 45.100 0.026 0.000 0.672 28 G HN 1.427 nan 8.290 nan 0.000 0.507 29 A N 0.376 123.206 122.820 0.017 0.000 2.306 29 A HA 0.656 4.976 4.320 0.000 0.000 0.314 29 A C -0.077 177.538 177.584 0.053 0.000 1.164 29 A CA -0.376 51.678 52.037 0.028 0.000 0.822 29 A CB 0.689 19.703 19.000 0.023 0.000 1.130 29 A HN 0.175 nan 8.150 nan 0.000 0.496 30 D N 1.070 121.514 120.400 0.074 0.000 2.302 30 D HA 0.415 5.055 4.640 0.000 0.000 0.248 30 D C 0.239 176.611 176.300 0.121 0.000 1.094 30 D CA 0.297 54.371 54.000 0.123 0.000 0.897 30 D CB 1.617 42.519 40.800 0.170 0.000 1.200 30 D HN 0.442 nan 8.370 nan 0.000 0.429 31 V N -1.172 118.835 119.914 0.156 0.000 3.001 31 V HA 0.680 4.800 4.120 0.000 0.000 0.314 31 V C -0.324 175.888 176.094 0.197 0.000 1.099 31 V CA -0.929 61.453 62.300 0.137 0.000 0.989 31 V CB 2.110 33.995 31.823 0.105 0.000 1.040 31 V HN 0.199 nan 8.190 nan 0.000 0.434 32 V N 3.651 123.650 119.914 0.142 0.000 2.349 32 V HA 0.474 4.594 4.120 0.000 0.000 0.284 32 V C -0.340 175.864 176.094 0.183 0.000 1.014 32 V CA -0.160 62.234 62.300 0.157 0.000 0.826 32 V CB 0.991 32.827 31.823 0.021 0.000 1.009 32 V HN 0.758 nan 8.190 nan 0.000 0.431 33 I N 5.065 125.778 120.570 0.237 0.000 2.612 33 I HA 0.420 4.590 4.170 0.000 0.000 0.295 33 I C 0.382 176.677 176.117 0.296 0.000 1.011 33 I CA 0.458 61.917 61.300 0.265 0.000 1.326 33 I CB 0.958 39.132 38.000 0.290 0.000 1.427 33 I HN 0.627 nan 8.210 nan 0.000 0.537 34 N N 2.749 121.590 118.700 0.235 0.000 2.277 34 N HA 0.763 5.503 4.740 0.000 0.000 0.286 34 N C -0.798 174.764 175.510 0.087 0.000 1.140 34 N CA -0.042 53.058 53.050 0.084 0.000 0.799 34 N CB 2.494 40.906 38.487 -0.126 0.000 1.596 34 N HN 0.784 nan 8.380 nan 0.000 0.473 35 G N 0.807 109.654 108.800 0.079 0.000 2.345 35 G HA2 0.231 4.191 3.960 0.000 0.000 0.285 35 G HA3 0.231 4.191 3.960 0.000 0.000 0.285 35 G C -1.972 172.994 174.900 0.110 0.000 1.297 35 G CA -0.814 44.245 45.100 -0.069 0.000 0.875 35 G HN 0.380 nan 8.290 nan 0.000 0.506 36 F N 0.368 120.362 119.950 0.073 0.000 2.522 36 F HA 0.744 5.271 4.527 0.000 0.000 0.324 36 F C 0.810 176.619 175.800 0.015 0.000 1.077 36 F CA 0.082 58.109 58.000 0.047 0.000 0.944 36 F CB 2.590 41.607 39.000 0.028 0.000 1.175 36 F HN 1.211 nan 8.300 nan 0.000 0.468 37 G N 1.501 110.420 108.800 0.198 0.000 2.350 37 G HA2 0.160 4.120 3.960 0.000 0.000 0.304 37 G HA3 0.160 4.120 3.960 0.000 0.000 0.304 37 G C -2.268 172.643 174.900 0.019 0.000 1.421 37 G CA -1.135 44.010 45.100 0.075 0.000 0.934 37 G HN 0.416 nan 8.290 nan 0.000 0.632 38 Q N 1.134 120.932 119.800 -0.003 0.000 2.311 38 Q HA 0.348 4.688 4.340 0.000 0.000 0.272 38 Q C -0.657 175.318 176.000 -0.042 0.000 1.012 38 Q CA -1.199 54.594 55.803 -0.017 0.000 0.891 38 Q CB 1.311 30.040 28.738 -0.014 0.000 1.201 38 Q HN 0.287 nan 8.270 nan 0.000 0.391 39 P HA -0.277 nan 4.420 nan 0.000 0.218 39 P C -0.066 177.194 177.300 -0.066 0.000 1.154 39 P CA 1.701 64.767 63.100 -0.057 0.000 0.872 39 P CB 0.423 32.113 31.700 -0.016 0.000 0.790 40 E N 0.266 120.441 120.200 -0.042 0.000 2.051 40 E HA -0.172 4.178 4.350 0.000 0.000 0.192 40 E C 2.003 178.575 176.600 -0.048 0.000 0.991 40 E CA 1.390 57.768 56.400 -0.036 0.000 0.799 40 E CB -0.971 28.715 29.700 -0.023 0.000 0.748 40 E HN 0.353 nan 8.360 nan 0.000 0.449 41 D N 0.457 120.827 120.400 -0.049 0.000 2.092 41 D HA -0.159 4.481 4.640 0.000 0.000 0.193 41 D C 1.948 178.202 176.300 -0.077 0.000 0.994 41 D CA 1.084 55.056 54.000 -0.048 0.000 0.828 41 D CB -0.221 40.558 40.800 -0.035 0.000 0.963 41 D HN 0.123 nan 8.370 nan 0.000 0.450 42 I N 1.383 121.869 120.570 -0.141 0.000 2.361 42 I HA -0.182 3.988 4.170 0.000 0.000 0.251 42 I C 2.302 178.312 176.117 -0.178 0.000 1.133 42 I CA 0.950 62.108 61.300 -0.238 0.000 1.413 42 I CB -0.404 37.253 38.000 -0.571 0.000 1.073 42 I HN -0.111 nan 8.210 nan 0.000 0.424 43 E N 0.367 120.488 120.200 -0.131 0.000 2.150 43 E HA -0.199 4.151 4.350 0.000 0.000 0.193 43 E C 2.341 178.918 176.600 -0.038 0.000 0.985 43 E CA 0.715 57.075 56.400 -0.066 0.000 0.814 43 E CB -0.135 29.540 29.700 -0.043 0.000 0.752 43 E HN 0.414 nan 8.360 nan 0.000 0.466 44 R N 0.659 121.136 120.500 -0.038 0.000 2.070 44 R HA -0.176 4.164 4.340 0.000 0.000 0.233 44 R C 2.072 178.365 176.300 -0.012 0.000 1.137 44 R CA 1.772 57.858 56.100 -0.023 0.000 0.945 44 R CB -0.078 30.209 30.300 -0.021 0.000 0.845 44 R HN -0.051 nan 8.270 nan 0.000 0.430 45 E N 0.432 120.627 120.200 -0.009 0.000 2.013 45 E HA -0.221 4.129 4.350 0.000 0.000 0.202 45 E C 1.992 178.615 176.600 0.039 0.000 1.018 45 E CA 1.658 58.071 56.400 0.021 0.000 0.834 45 E CB -0.262 29.450 29.700 0.021 0.000 0.770 45 E HN 0.186 nan 8.360 nan 0.000 0.459 46 R N 0.166 120.687 120.500 0.035 0.000 2.185 46 R HA -0.200 4.141 4.340 0.000 0.000 0.247 46 R C 2.288 178.604 176.300 0.026 0.000 1.159 46 R CA 1.638 57.773 56.100 0.059 0.000 0.988 46 R CB -0.359 29.987 30.300 0.077 0.000 0.871 46 R HN 0.206 nan 8.270 nan 0.000 0.458 47 S N -0.704 114.999 115.700 0.006 0.000 2.317 47 S HA -0.133 4.337 4.470 0.000 0.000 0.212 47 S C 1.981 176.570 174.600 -0.018 0.000 1.030 47 S CA 1.830 60.022 58.200 -0.014 0.000 0.970 47 S CB -0.464 62.724 63.200 -0.021 0.000 0.928 47 S HN 0.574 nan 8.310 nan 0.000 0.451 48 T N 0.829 115.371 114.554 -0.019 0.000 3.052 48 T HA 0.008 4.359 4.350 0.000 0.000 0.270 48 T C 1.646 176.306 174.700 -0.067 0.000 1.147 48 T CA 1.257 63.325 62.100 -0.053 0.000 1.089 48 T CB -0.569 68.273 68.868 -0.043 0.000 0.875 48 T HN 0.406 nan 8.240 nan 0.000 0.541 49 L N -0.272 120.980 121.223 0.048 0.000 2.168 49 L HA 0.246 4.586 4.340 0.000 0.000 0.203 49 L C 2.832 179.789 176.870 0.145 0.000 1.078 49 L CA 1.224 56.193 54.840 0.216 0.000 0.780 49 L CB -0.326 41.883 42.059 0.250 0.000 0.939 49 L HN 0.299 nan 8.230 nan 0.000 0.451 50 E N -0.871 119.358 120.200 0.048 0.000 2.478 50 E HA -0.160 4.190 4.350 0.000 0.000 0.198 50 E C 1.937 178.517 176.600 -0.033 0.000 1.046 50 E CA 0.614 57.020 56.400 0.011 0.000 0.870 50 E CB 0.279 29.959 29.700 -0.035 0.000 0.818 50 E HN 0.229 nan 8.360 nan 0.000 0.527 51 S N -0.708 114.940 115.700 -0.087 0.000 2.505 51 S HA 0.107 4.577 4.470 0.000 0.000 0.216 51 S C 1.442 175.917 174.600 -0.209 0.000 1.018 51 S CA -0.045 58.082 58.200 -0.122 0.000 0.911 51 S CB 0.284 63.420 63.200 -0.106 0.000 0.818 51 S HN 0.110 nan 8.310 nan 0.000 0.497 52 K N -0.837 119.316 120.400 -0.411 0.000 2.438 52 K HA 0.306 4.626 4.320 0.000 0.000 0.206 52 K C -0.347 175.852 176.600 -0.668 0.000 1.081 52 K CA 0.102 56.021 56.287 -0.612 0.000 1.053 52 K CB 0.287 32.264 32.500 -0.872 0.000 0.908 52 K HN 0.343 nan 8.250 nan 0.000 0.556 53 F N -0.252 119.702 119.950 0.007 0.000 2.798 53 F HA 0.350 4.877 4.527 0.000 0.000 0.328 53 F C 0.898 176.703 175.800 0.008 0.000 1.098 53 F CA -0.247 57.760 58.000 0.011 0.000 1.172 53 F CB 0.948 39.958 39.000 0.017 0.000 1.072 53 F HN 0.046 nan 8.300 nan 0.000 0.555 54 G N 2.304 111.164 108.800 0.101 0.000 2.366 54 G HA2 -0.075 3.885 3.960 0.000 0.000 0.299 54 G HA3 -0.075 3.885 3.960 0.000 0.000 0.299 54 G C -0.172 174.778 174.900 0.083 0.000 1.020 54 G CA 0.528 45.666 45.100 0.064 0.000 1.026 54 G HN 0.697 nan 8.290 nan 0.000 0.512 55 V N -4.105 115.871 119.914 0.103 0.000 3.040 55 V HA 0.857 4.977 4.120 0.000 0.000 0.312 55 V C 0.218 176.347 176.094 0.060 0.000 1.115 55 V CA -2.039 60.316 62.300 0.092 0.000 0.998 55 V CB 1.709 33.603 31.823 0.117 0.000 1.042 55 V HN 0.296 nan 8.190 nan 0.000 0.433 56 K N 1.956 122.390 120.400 0.058 0.000 2.326 56 K HA 0.721 5.041 4.320 0.000 0.000 0.275 56 K C -0.140 176.458 176.600 -0.004 0.000 1.018 56 K CA 0.537 56.810 56.287 -0.022 0.000 0.962 56 K CB 1.290 33.848 32.500 0.097 0.000 0.953 56 K HN 1.194 nan 8.250 nan 0.000 0.475 57 A N 3.021 125.719 122.820 -0.205 0.000 2.402 57 A HA 0.545 4.865 4.320 0.000 0.000 0.291 57 A C -1.730 175.746 177.584 -0.180 0.000 1.051 57 A CA -0.714 51.301 52.037 -0.036 0.000 0.716 57 A CB 0.515 19.535 19.000 0.033 0.000 1.223 57 A HN 0.577 nan 8.150 nan 0.000 0.425 58 Y N 0.249 120.606 120.300 0.095 0.000 2.524 58 Y HA 0.619 5.169 4.550 0.000 0.000 0.344 58 Y C -0.540 175.460 175.900 0.166 0.000 1.012 58 Y CA -0.989 57.175 58.100 0.107 0.000 1.068 58 Y CB 1.705 40.199 38.460 0.057 0.000 1.249 58 Y HN 0.682 nan 8.280 nan 0.000 0.468 59 Y N 2.899 123.332 120.300 0.222 0.000 2.364 59 Y HA 0.760 5.310 4.550 0.000 0.000 0.340 59 Y C -1.841 174.171 175.900 0.187 0.000 0.975 59 Y CA -1.640 56.564 58.100 0.174 0.000 1.089 59 Y CB 1.005 39.536 38.460 0.119 0.000 1.192 59 Y HN 0.563 nan 8.280 nan 0.000 0.454 60 L N 6.366 127.109 121.223 -0.800 0.000 2.441 60 L HA 0.340 4.681 4.340 0.000 0.000 0.270 60 L C -0.861 175.604 176.870 -0.674 0.000 0.973 60 L CA -0.881 53.642 54.840 -0.528 0.000 0.842 60 L CB 1.873 43.969 42.059 0.062 0.000 1.239 60 L HN 0.678 nan 8.230 nan 0.000 0.406 61 N N 2.505 120.854 118.700 -0.584 0.000 2.525 61 N HA 0.715 5.455 4.740 0.000 0.000 0.271 61 N C -0.809 174.593 175.510 -0.180 0.000 1.194 61 N CA 0.086 53.003 53.050 -0.223 0.000 0.964 61 N CB 1.291 39.826 38.487 0.080 0.000 1.126 61 N HN 0.769 nan 8.380 nan 0.000 0.452 62 A N 1.884 124.572 122.820 -0.221 0.000 2.573 62 A HA 0.226 4.546 4.320 0.000 0.000 0.299 62 A C -1.785 175.681 177.584 -0.196 0.000 1.060 62 A CA -0.836 51.050 52.037 -0.251 0.000 0.736 62 A CB 0.719 19.383 19.000 -0.560 0.000 1.280 62 A HN 0.690 nan 8.150 nan 0.000 0.401 63 D N 2.083 122.450 120.400 -0.055 0.000 2.325 63 D HA 0.441 5.081 4.640 0.000 0.000 0.251 63 D C 0.755 177.021 176.300 -0.056 0.000 1.196 63 D CA -0.118 53.887 54.000 0.008 0.000 0.866 63 D CB 0.663 41.501 40.800 0.063 0.000 1.101 63 D HN 0.396 nan 8.370 nan 0.000 0.476 64 L N 2.655 123.827 121.223 -0.086 0.000 2.509 64 L HA -0.012 4.328 4.340 0.000 0.000 0.222 64 L C 2.172 179.045 176.870 0.005 0.000 1.123 64 L CA 0.227 55.030 54.840 -0.061 0.000 0.856 64 L CB -0.218 41.781 42.059 -0.101 0.000 0.985 64 L HN 0.378 nan 8.230 nan 0.000 0.456 65 S N -1.622 114.090 115.700 0.019 0.000 2.428 65 S HA -0.123 4.347 4.470 0.000 0.000 0.230 65 S C 0.702 175.318 174.600 0.028 0.000 1.014 65 S CA 0.244 58.467 58.200 0.039 0.000 0.957 65 S CB -0.314 62.917 63.200 0.050 0.000 0.784 65 S HN 0.385 nan 8.310 nan 0.000 0.499 66 D N 0.847 121.250 120.400 0.005 0.000 2.225 66 D HA 0.671 5.311 4.640 0.000 0.000 0.248 66 D C 0.928 177.177 176.300 -0.085 0.000 1.096 66 D CA 0.201 54.185 54.000 -0.026 0.000 0.863 66 D CB 1.464 42.255 40.800 -0.015 0.000 1.156 66 D HN 0.141 nan 8.370 nan 0.000 0.450 67 A N 3.564 126.263 122.820 -0.202 0.000 1.873 67 A HA -0.265 4.056 4.320 0.000 0.000 0.211 67 A C 1.864 179.312 177.584 -0.227 0.000 1.218 67 A CA 1.962 53.709 52.037 -0.482 0.000 0.659 67 A CB -1.237 17.351 19.000 -0.687 0.000 0.853 67 A HN 0.696 nan 8.150 nan 0.000 0.466 68 Q N -0.633 119.077 119.800 -0.151 0.000 2.207 68 Q HA -0.277 4.063 4.340 0.000 0.000 0.215 68 Q C 2.026 178.014 176.000 -0.019 0.000 1.006 68 Q CA 2.953 58.720 55.803 -0.059 0.000 0.903 68 Q CB -0.855 27.862 28.738 -0.035 0.000 0.947 68 Q HN 0.697 nan 8.270 nan 0.000 0.414 69 A N -0.932 121.877 122.820 -0.019 0.000 1.917 69 A HA -0.263 4.057 4.320 0.000 0.000 0.219 69 A C 2.285 179.903 177.584 0.057 0.000 1.182 69 A CA 2.773 54.817 52.037 0.012 0.000 0.633 69 A CB -1.331 17.667 19.000 -0.003 0.000 0.819 69 A HN 0.685 nan 8.150 nan 0.000 0.448 70 T N -3.026 111.560 114.554 0.054 0.000 3.014 70 T HA 0.005 4.355 4.350 0.000 0.000 0.263 70 T C 1.909 176.715 174.700 0.177 0.000 1.078 70 T CA 0.981 63.174 62.100 0.155 0.000 1.135 70 T CB -0.258 68.686 68.868 0.127 0.000 0.895 70 T HN 0.500 nan 8.240 nan 0.000 0.480 71 R N 0.884 121.432 120.500 0.079 0.000 2.115 71 R HA 0.026 4.366 4.340 0.000 0.000 0.230 71 R C 1.732 178.045 176.300 0.022 0.000 1.111 71 R CA 1.755 57.878 56.100 0.039 0.000 0.976 71 R CB -0.168 30.140 30.300 0.013 0.000 0.870 71 R HN 0.477 nan 8.270 nan 0.000 0.445 72 D N -0.476 119.951 120.400 0.044 0.000 2.271 72 D HA -0.086 4.554 4.640 0.000 0.000 0.206 72 D C 1.248 177.577 176.300 0.049 0.000 0.967 72 D CA 0.409 54.425 54.000 0.027 0.000 0.867 72 D CB -0.023 40.795 40.800 0.030 0.000 0.960 72 D HN 0.071 nan 8.370 nan 0.000 0.509 73 F N 1.841 121.765 119.950 -0.044 0.000 2.102 73 F HA -0.116 4.411 4.527 0.000 0.000 0.298 73 F C 1.706 177.471 175.800 -0.059 0.000 1.105 73 F CA 0.996 58.963 58.000 -0.054 0.000 1.239 73 F CB -0.378 38.591 39.000 -0.052 0.000 0.991 73 F HN 0.008 nan 8.300 nan 0.000 0.474 74 I N -0.316 120.038 120.570 -0.361 0.000 3.291 74 I HA 0.257 4.427 4.170 0.000 0.000 0.279 74 I C 1.891 177.834 176.117 -0.290 0.000 1.294 74 I CA 1.244 62.257 61.300 -0.478 0.000 1.428 74 I CB -1.196 36.652 38.000 -0.252 0.000 1.070 74 I HN 0.072 nan 8.210 nan 0.000 0.478 75 A N 1.295 124.003 122.820 -0.188 0.000 1.935 75 A HA 0.024 4.344 4.320 0.000 0.000 0.214 75 A C 2.309 179.807 177.584 -0.144 0.000 1.178 75 A CA 1.077 53.036 52.037 -0.130 0.000 0.640 75 A CB -0.337 18.619 19.000 -0.074 0.000 0.825 75 A HN 0.451 nan 8.150 nan 0.000 0.447 76 K N -0.295 120.010 120.400 -0.158 0.000 2.186 76 K HA 0.175 4.495 4.320 0.000 0.000 0.202 76 K C 2.283 178.751 176.600 -0.219 0.000 1.052 76 K CA 0.718 56.919 56.287 -0.144 0.000 0.965 76 K CB -0.186 32.265 32.500 -0.081 0.000 0.746 76 K HN 0.376 nan 8.250 nan 0.000 0.457 77 A N 1.892 124.507 122.820 -0.342 0.000 1.865 77 A HA -0.183 4.137 4.320 0.000 0.000 0.217 77 A C 2.383 179.789 177.584 -0.297 0.000 1.191 77 A CA 2.104 53.909 52.037 -0.386 0.000 0.623 77 A CB -0.815 17.814 19.000 -0.618 0.000 0.826 77 A HN 0.323 nan 8.150 nan 0.000 0.444 78 A N -0.999 121.667 122.820 -0.256 0.000 2.125 78 A HA -0.123 4.197 4.320 0.000 0.000 0.219 78 A C 1.974 179.454 177.584 -0.175 0.000 1.156 78 A CA 1.640 53.563 52.037 -0.189 0.000 0.671 78 A CB -0.408 18.502 19.000 -0.151 0.000 0.794 78 A HN 0.703 nan 8.150 nan 0.000 0.459 79 E N -0.221 119.869 120.200 -0.184 0.000 2.086 79 E HA -0.004 4.346 4.350 0.000 0.000 0.190 79 E C 2.217 178.689 176.600 -0.213 0.000 0.975 79 E CA 0.715 57.021 56.400 -0.156 0.000 0.813 79 E CB -0.153 29.473 29.700 -0.123 0.000 0.768 79 E HN 0.525 nan 8.360 nan 0.000 0.457 80 A N 1.474 124.103 122.820 -0.318 0.000 1.858 80 A HA -0.155 4.165 4.320 0.000 0.000 0.216 80 A C 2.216 179.377 177.584 -0.706 0.000 1.190 80 A CA 1.154 52.843 52.037 -0.580 0.000 0.617 80 A CB -0.812 17.712 19.000 -0.794 0.000 0.827 80 A HN 0.280 nan 8.150 nan 0.000 0.443 81 L N -1.369 119.530 121.223 -0.540 0.000 2.131 81 L HA -0.015 4.326 4.340 0.000 0.000 0.210 81 L C 1.860 178.633 176.870 -0.161 0.000 1.092 81 L CA 0.885 55.540 54.840 -0.309 0.000 0.759 81 L CB -0.671 41.280 42.059 -0.180 0.000 0.903 81 L HN 0.678 nan 8.230 nan 0.000 0.435 82 G N -0.395 108.311 108.800 -0.156 0.000 2.132 82 G HA2 -0.031 3.929 3.960 0.000 0.000 0.228 82 G HA3 -0.031 3.929 3.960 0.000 0.000 0.228 82 G C 0.357 175.215 174.900 -0.070 0.000 1.000 82 G CA -0.030 45.015 45.100 -0.091 0.000 0.693 82 G HN 0.851 nan 8.290 nan 0.000 0.515 83 G N -1.536 107.215 108.800 -0.082 0.000 2.347 83 G HA2 0.530 4.490 3.960 0.000 0.000 0.303 83 G HA3 0.530 4.490 3.960 0.000 0.000 0.303 83 G C -1.551 173.314 174.900 -0.058 0.000 1.481 83 G CA -0.303 44.763 45.100 -0.057 0.000 0.914 83 G HN 1.136 nan 8.290 nan 0.000 0.638 84 L N 1.285 122.487 121.223 -0.036 0.000 2.446 84 L HA 0.477 4.817 4.340 0.000 0.000 0.268 84 L C -0.378 176.508 176.870 0.026 0.000 0.975 84 L CA -0.808 54.013 54.840 -0.031 0.000 0.848 84 L CB 1.630 43.648 42.059 -0.068 0.000 1.225 84 L HN 0.711 nan 8.230 nan 0.000 0.410 85 D N 4.437 124.879 120.400 0.070 0.000 2.423 85 D HA 0.330 4.970 4.640 0.000 0.000 0.212 85 D C 0.087 176.476 176.300 0.149 0.000 1.060 85 D CA 0.633 54.749 54.000 0.193 0.000 0.872 85 D CB 1.729 42.687 40.800 0.263 0.000 1.012 85 D HN 0.284 nan 8.370 nan 0.000 0.503 86 I N 1.653 122.263 120.570 0.067 0.000 2.586 86 I HA 0.164 4.334 4.170 0.000 0.000 0.288 86 I C -1.568 174.544 176.117 -0.008 0.000 1.147 86 I CA -0.816 60.498 61.300 0.023 0.000 1.047 86 I CB 2.941 40.973 38.000 0.053 0.000 1.244 86 I HN -0.222 nan 8.210 nan 0.000 0.429 87 L N 8.202 129.406 121.223 -0.032 0.000 2.346 87 L HA 0.714 5.054 4.340 0.000 0.000 0.276 87 L C -1.147 175.711 176.870 -0.020 0.000 1.006 87 L CA -0.574 54.249 54.840 -0.029 0.000 0.817 87 L CB 1.982 44.014 42.059 -0.046 0.000 1.272 87 L HN 0.306 nan 8.230 nan 0.000 0.421 88 V N 4.923 124.839 119.914 0.002 0.000 2.357 88 V HA 0.365 4.485 4.120 0.000 0.000 0.281 88 V C -0.131 175.973 176.094 0.017 0.000 1.015 88 V CA -0.633 61.670 62.300 0.005 0.000 0.827 88 V CB 1.082 32.913 31.823 0.013 0.000 1.018 88 V HN 0.795 nan 8.190 nan 0.000 0.432 89 N N 3.701 122.403 118.700 0.003 0.000 2.402 89 N HA 0.094 4.834 4.740 0.000 0.000 0.259 89 N C 0.772 176.280 175.510 -0.002 0.000 1.167 89 N CA -0.108 52.946 53.050 0.007 0.000 0.949 89 N CB 0.472 38.955 38.487 -0.008 0.000 1.212 89 N HN 0.686 nan 8.380 nan 0.000 0.493 90 N N 2.108 120.811 118.700 0.005 0.000 2.503 90 N HA 0.068 4.808 4.740 0.000 0.000 0.210 90 N C -0.050 175.456 175.510 -0.006 0.000 1.077 90 N CA -0.151 52.900 53.050 0.001 0.000 0.855 90 N CB 0.314 38.809 38.487 0.013 0.000 1.323 90 N HN 0.425 nan 8.380 nan 0.000 0.452 91 A N 0.588 123.395 122.820 -0.021 0.000 2.547 91 A HA 0.407 4.727 4.320 0.000 0.000 0.269 91 A C 0.724 178.300 177.584 -0.013 0.000 1.041 91 A CA 0.920 52.932 52.037 -0.040 0.000 0.855 91 A CB -1.110 17.838 19.000 -0.087 0.000 0.934 91 A HN 0.479 nan 8.150 nan 0.000 0.521 92 G N 0.897 109.709 108.800 0.020 0.000 3.108 92 G HA2 0.856 4.816 3.960 0.000 0.000 0.268 92 G HA3 0.856 4.816 3.960 0.000 0.000 0.268 92 G C -0.750 174.213 174.900 0.104 0.000 1.361 92 G CA -0.258 44.883 45.100 0.067 0.000 1.047 92 G HN 1.730 nan 8.290 nan 0.000 0.540 93 I N -3.783 116.900 120.570 0.189 0.000 2.624 93 I HA 0.297 4.467 4.170 0.000 0.000 0.293 93 I C -0.885 175.378 176.117 0.243 0.000 1.774 93 I CA -0.914 60.490 61.300 0.174 0.000 1.013 93 I CB 0.904 38.975 38.000 0.120 0.000 1.557 93 I HN 0.442 nan 8.210 nan 0.000 0.509 94 Q N 2.164 122.044 119.800 0.133 0.000 2.547 94 Q HA 0.670 5.010 4.340 0.000 0.000 0.181 94 Q C -0.912 175.197 176.000 0.182 0.000 1.005 94 Q CA -0.736 55.096 55.803 0.049 0.000 1.005 94 Q CB 1.059 29.723 28.738 -0.123 0.000 1.574 94 Q HN 0.932 nan 8.270 nan 0.000 0.499 95 H N -1.398 117.677 119.070 0.009 0.000 3.273 95 H HA 0.083 4.639 4.556 0.000 0.000 0.384 95 H C -1.731 173.625 175.328 0.047 0.000 1.523 95 H CA -0.068 55.984 56.048 0.007 0.000 1.792 95 H CB -0.363 29.387 29.762 -0.019 0.000 2.678 95 H HN 0.444 nan 8.280 nan 0.000 0.465 96 T N 3.388 117.621 114.554 -0.535 0.000 2.925 96 T HA 0.988 5.338 4.350 0.000 0.000 0.285 96 T C -0.550 173.823 174.700 -0.545 0.000 1.021 96 T CA 0.347 62.233 62.100 -0.356 0.000 1.042 96 T CB 1.308 70.097 68.868 -0.132 0.000 1.037 96 T HN 1.187 nan 8.240 nan 0.000 0.481 97 A N 3.022 125.753 122.820 -0.148 0.000 2.613 97 A HA 0.509 4.829 4.320 0.000 0.000 0.303 97 A C -3.357 174.364 177.584 0.229 0.000 0.915 97 A CA -1.316 50.703 52.037 -0.030 0.000 0.654 97 A CB -0.294 18.567 19.000 -0.232 0.000 1.280 97 A HN 0.541 nan 8.150 nan 0.000 0.407 98 P HA 0.344 nan 4.420 nan 0.000 0.275 98 P C 1.353 178.778 177.300 0.208 0.000 1.228 98 P CA -0.551 62.639 63.100 0.149 0.000 0.786 98 P CB 0.414 32.165 31.700 0.085 0.000 0.927 99 I N 1.835 122.468 120.570 0.104 0.000 2.121 99 I HA -0.329 3.841 4.170 0.000 0.000 0.243 99 I C 2.176 178.346 176.117 0.088 0.000 1.047 99 I CA 2.166 63.482 61.300 0.026 0.000 1.308 99 I CB -1.124 36.846 38.000 -0.051 0.000 1.015 99 I HN 0.574 nan 8.210 nan 0.000 0.410 100 E N 2.072 122.313 120.200 0.068 0.000 1.998 100 E HA -0.244 4.106 4.350 0.000 0.000 0.196 100 E C 1.447 178.116 176.600 0.114 0.000 1.003 100 E CA 1.321 57.758 56.400 0.063 0.000 0.829 100 E CB -1.078 28.643 29.700 0.036 0.000 0.777 100 E HN 0.582 nan 8.360 nan 0.000 0.460 101 E N 0.402 120.667 120.200 0.109 0.000 2.445 101 E HA -0.025 4.326 4.350 0.000 0.000 0.204 101 E C -0.438 176.252 176.600 0.149 0.000 1.194 101 E CA -0.177 56.284 56.400 0.101 0.000 0.950 101 E CB -0.760 28.979 29.700 0.066 0.000 0.976 101 E HN 0.167 nan 8.360 nan 0.000 0.519 102 F N 1.863 121.850 119.950 0.063 0.000 2.405 102 F HA 0.254 4.781 4.527 0.000 0.000 0.355 102 F C -2.132 173.756 175.800 0.147 0.000 1.121 102 F CA -3.121 54.952 58.000 0.122 0.000 1.112 102 F CB 0.868 39.944 39.000 0.125 0.000 1.126 102 F HN -0.165 nan 8.300 nan 0.000 0.481 103 P HA -0.066 nan 4.420 nan 0.000 0.263 103 P C 0.798 178.269 177.300 0.285 0.000 1.195 103 P CA 0.033 63.189 63.100 0.093 0.000 0.762 103 P CB 0.720 32.379 31.700 -0.069 0.000 0.799 104 V N 0.669 120.716 119.914 0.222 0.000 2.427 104 V HA -0.199 3.922 4.120 0.000 0.000 0.248 104 V C 1.410 177.658 176.094 0.256 0.000 1.051 104 V CA 1.698 64.146 62.300 0.248 0.000 1.048 104 V CB -0.995 30.905 31.823 0.128 0.000 0.666 104 V HN 0.382 nan 8.190 nan 0.000 0.456 105 D N 0.619 121.111 120.400 0.154 0.000 2.117 105 D HA -0.146 4.494 4.640 0.000 0.000 0.197 105 D C 2.136 178.520 176.300 0.139 0.000 0.987 105 D CA 1.346 55.416 54.000 0.116 0.000 0.829 105 D CB -0.192 40.636 40.800 0.046 0.000 0.961 105 D HN 0.387 nan 8.370 nan 0.000 0.460 106 K N 0.814 121.289 120.400 0.125 0.000 2.032 106 K HA -0.144 4.176 4.320 0.000 0.000 0.209 106 K C 1.921 178.737 176.600 0.358 0.000 1.048 106 K CA 0.474 56.832 56.287 0.118 0.000 0.927 106 K CB -0.812 31.619 32.500 -0.113 0.000 0.712 106 K HN 0.409 nan 8.250 nan 0.000 0.441 107 W N 3.061 124.609 121.300 0.412 0.000 2.322 107 W HA -0.231 4.429 4.660 0.000 0.000 0.326 107 W C 1.459 178.075 176.519 0.161 0.000 1.224 107 W CA 1.646 59.180 57.345 0.316 0.000 1.257 107 W CB -0.677 28.906 29.460 0.205 0.000 1.174 107 W HN 0.167 nan 8.180 nan 0.000 0.460 108 N N 0.953 119.888 118.700 0.391 0.000 2.242 108 N HA -0.219 4.521 4.740 0.000 0.000 0.191 108 N C 1.703 177.266 175.510 0.087 0.000 1.005 108 N CA 2.161 55.343 53.050 0.220 0.000 0.877 108 N CB -0.757 37.855 38.487 0.209 0.000 0.983 108 N HN 0.255 nan 8.380 nan 0.000 0.439 109 A N 1.824 124.699 122.820 0.090 0.000 1.840 109 A HA -0.039 4.281 4.320 0.000 0.000 0.214 109 A C 2.248 179.842 177.584 0.017 0.000 1.198 109 A CA 0.678 52.748 52.037 0.054 0.000 0.608 109 A CB -0.403 18.631 19.000 0.056 0.000 0.839 109 A HN 0.066 nan 8.150 nan 0.000 0.443 110 I N 0.396 120.969 120.570 0.004 0.000 2.151 110 I HA -0.276 3.894 4.170 0.000 0.000 0.243 110 I C 2.468 178.503 176.117 -0.137 0.000 1.080 110 I CA 1.636 62.913 61.300 -0.038 0.000 1.339 110 I CB -1.201 36.774 38.000 -0.043 0.000 1.039 110 I HN 0.315 nan 8.210 nan 0.000 0.409 111 I N 0.813 121.231 120.570 -0.254 0.000 2.315 111 I HA -0.245 3.925 4.170 0.000 0.000 0.248 111 I C 2.815 178.880 176.117 -0.087 0.000 1.117 111 I CA 1.126 62.285 61.300 -0.235 0.000 1.404 111 I CB -0.468 37.354 38.000 -0.296 0.000 1.071 111 I HN 0.147 nan 8.210 nan 0.000 0.419 112 A N 0.897 123.698 122.820 -0.032 0.000 1.865 112 A HA -0.234 4.086 4.320 0.000 0.000 0.217 112 A C 2.228 179.834 177.584 0.037 0.000 1.191 112 A CA 1.836 53.889 52.037 0.028 0.000 0.623 112 A CB -0.738 18.288 19.000 0.043 0.000 0.826 112 A HN 0.360 nan 8.150 nan 0.000 0.444 113 L N -0.380 120.852 121.223 0.015 0.000 2.062 113 L HA 0.044 4.384 4.340 0.000 0.000 0.202 113 L C 1.852 178.717 176.870 -0.008 0.000 1.079 113 L CA 2.114 56.963 54.840 0.015 0.000 0.755 113 L CB -0.848 41.219 42.059 0.015 0.000 0.913 113 L HN 0.327 nan 8.230 nan 0.000 0.445 114 N N -0.711 117.966 118.700 -0.038 0.000 2.192 114 N HA -0.203 4.537 4.740 0.000 0.000 0.188 114 N C 1.411 176.864 175.510 -0.096 0.000 1.013 114 N CA 1.955 54.954 53.050 -0.084 0.000 0.863 114 N CB -0.167 38.231 38.487 -0.147 0.000 0.990 114 N HN 0.372 nan 8.380 nan 0.000 0.430 115 L N -1.351 119.822 121.223 -0.083 0.000 2.590 115 L HA 0.308 4.648 4.340 0.000 0.000 0.181 115 L C 1.918 178.774 176.870 -0.024 0.000 1.134 115 L CA 0.838 55.634 54.840 -0.073 0.000 0.850 115 L CB -0.869 41.126 42.059 -0.107 0.000 1.172 115 L HN -0.139 nan 8.230 nan 0.000 0.498 116 S N 0.248 115.944 115.700 -0.006 0.000 2.370 116 S HA -0.187 4.283 4.470 0.000 0.000 0.226 116 S C 2.042 176.726 174.600 0.140 0.000 1.033 116 S CA 1.422 59.643 58.200 0.035 0.000 1.011 116 S CB -0.596 62.675 63.200 0.117 0.000 0.852 116 S HN 0.634 nan 8.310 nan 0.000 0.457 117 A N 0.854 123.779 122.820 0.175 0.000 1.940 117 A HA -0.093 4.227 4.320 0.000 0.000 0.219 117 A C 2.277 179.936 177.584 0.125 0.000 1.176 117 A CA 1.710 53.867 52.037 0.199 0.000 0.631 117 A CB -0.878 18.181 19.000 0.097 0.000 0.814 117 A HN 0.384 nan 8.150 nan 0.000 0.446 118 V N -1.094 118.856 119.914 0.060 0.000 2.343 118 V HA -0.250 3.870 4.120 0.000 0.000 0.247 118 V C 2.231 178.333 176.094 0.013 0.000 1.051 118 V CA 2.100 64.415 62.300 0.024 0.000 1.036 118 V CB -1.066 30.757 31.823 -0.000 0.000 0.654 118 V HN 0.647 nan 8.190 nan 0.000 0.451 119 F N 1.139 120.995 119.950 -0.158 0.000 2.026 119 F HA -0.222 4.305 4.527 0.000 0.000 0.296 119 F C 2.670 178.352 175.800 -0.196 0.000 1.133 119 F CA 2.189 60.048 58.000 -0.234 0.000 1.188 119 F CB -0.769 37.988 39.000 -0.406 0.000 0.968 119 F HN 0.227 nan 8.300 nan 0.000 0.476 120 H N -0.217 118.829 119.070 -0.041 0.000 2.353 120 H HA -0.111 4.445 4.556 0.000 0.000 0.298 120 H C 2.484 177.728 175.328 -0.140 0.000 1.103 120 H CA 1.350 57.321 56.048 -0.129 0.000 1.293 120 H CB -1.321 28.481 29.762 0.067 0.000 1.372 120 H HN 0.491 nan 8.280 nan 0.000 0.501 121 G N -0.297 108.525 108.800 0.037 0.000 2.443 121 G HA2 -0.189 3.771 3.960 0.000 0.000 0.219 121 G HA3 -0.189 3.771 3.960 0.000 0.000 0.219 121 G C 1.724 176.581 174.900 -0.072 0.000 1.131 121 G CA 1.183 46.293 45.100 0.016 0.000 0.775 121 G HN 0.370 nan 8.290 nan 0.000 0.547 122 T N 1.490 115.961 114.554 -0.139 0.000 2.809 122 T HA 0.157 4.507 4.350 0.000 0.000 0.260 122 T C 2.819 177.391 174.700 -0.214 0.000 1.039 122 T CA 1.086 63.087 62.100 -0.163 0.000 1.141 122 T CB -0.290 68.479 68.868 -0.165 0.000 0.869 122 T HN 0.307 nan 8.240 nan 0.000 0.437 123 A N 1.300 123.906 122.820 -0.356 0.000 2.019 123 A HA 0.209 4.529 4.320 0.000 0.000 0.219 123 A C 2.482 179.950 177.584 -0.194 0.000 1.164 123 A CA 1.696 53.522 52.037 -0.352 0.000 0.644 123 A CB -0.806 17.823 19.000 -0.619 0.000 0.805 123 A HN 0.503 nan 8.150 nan 0.000 0.449 124 A N -0.531 122.199 122.820 -0.149 0.000 1.878 124 A HA 0.387 4.707 4.320 0.000 0.000 0.213 124 A C 2.360 179.888 177.584 -0.093 0.000 1.192 124 A CA 1.443 53.425 52.037 -0.092 0.000 0.619 124 A CB -0.745 18.221 19.000 -0.057 0.000 0.837 124 A HN 0.965 nan 8.150 nan 0.000 0.446 125 A N -0.708 122.052 122.820 -0.100 0.000 2.123 125 A HA 0.268 4.588 4.320 0.000 0.000 0.214 125 A C 2.017 179.548 177.584 -0.088 0.000 1.152 125 A CA 0.590 52.570 52.037 -0.095 0.000 0.728 125 A CB -0.431 18.513 19.000 -0.094 0.000 0.814 125 A HN 0.431 nan 8.150 nan 0.000 0.464 126 L N -0.307 120.858 121.223 -0.098 0.000 2.017 126 L HA -0.118 4.222 4.340 0.000 0.000 0.208 126 L C -0.534 176.295 176.870 -0.069 0.000 1.073 126 L CA 1.583 56.370 54.840 -0.089 0.000 0.745 126 L CB -1.137 40.862 42.059 -0.100 0.000 0.894 126 L HN 0.217 nan 8.230 nan 0.000 0.432 127 P HA -0.199 nan 4.420 nan 0.000 0.218 127 P C 1.654 178.929 177.300 -0.040 0.000 1.146 127 P CA 1.269 64.340 63.100 -0.048 0.000 0.813 127 P CB 0.036 31.708 31.700 -0.046 0.000 0.778 128 I N -1.292 119.250 120.570 -0.046 0.000 2.072 128 I HA -0.213 3.957 4.170 0.000 0.000 0.235 128 I C 2.305 178.411 176.117 -0.019 0.000 1.058 128 I CA 1.915 63.194 61.300 -0.036 0.000 1.320 128 I CB -1.509 36.463 38.000 -0.046 0.000 1.047 128 I HN 0.021 nan 8.210 nan 0.000 0.397 129 M N 0.057 119.643 119.600 -0.025 0.000 2.144 129 M HA -0.275 4.206 4.480 0.000 0.000 0.260 129 M C 2.293 178.587 176.300 -0.011 0.000 1.067 129 M CA 1.831 57.124 55.300 -0.012 0.000 1.095 129 M CB -0.632 31.935 32.600 -0.055 0.000 1.365 129 M HN 0.303 nan 8.290 nan 0.000 0.406 130 Q N 0.051 119.835 119.800 -0.027 0.000 2.084 130 Q HA -0.194 4.146 4.340 0.000 0.000 0.202 130 Q C 2.113 178.109 176.000 -0.007 0.000 0.978 130 Q CA 1.426 57.215 55.803 -0.023 0.000 0.844 130 Q CB -0.163 28.556 28.738 -0.032 0.000 0.898 130 Q HN 0.486 nan 8.270 nan 0.000 0.426 131 K N 0.761 121.158 120.400 -0.006 0.000 2.001 131 K HA -0.180 4.140 4.320 0.000 0.000 0.208 131 K C 2.114 178.722 176.600 0.013 0.000 1.048 131 K CA 1.307 57.594 56.287 -0.001 0.000 0.932 131 K CB 0.101 32.596 32.500 -0.007 0.000 0.715 131 K HN 0.155 nan 8.250 nan 0.000 0.437 132 Q N -1.025 118.790 119.800 0.025 0.000 2.077 132 Q HA -0.144 4.197 4.340 0.000 0.000 0.206 132 Q C 1.077 177.121 176.000 0.074 0.000 0.989 132 Q CA 1.551 57.384 55.803 0.050 0.000 0.853 132 Q CB -0.076 28.713 28.738 0.084 0.000 0.907 132 Q HN 0.673 nan 8.270 nan 0.000 0.418 133 G N -1.017 107.832 108.800 0.081 0.000 2.134 133 G HA2 -0.205 3.755 3.960 0.000 0.000 0.209 133 G HA3 -0.205 3.755 3.960 0.000 0.000 0.209 133 G C -0.780 174.232 174.900 0.187 0.000 0.993 133 G CA 0.042 45.197 45.100 0.092 0.000 0.669 133 G HN 0.285 nan 8.290 nan 0.000 0.519 134 W N -0.187 121.091 121.300 -0.038 0.000 3.363 134 W HA 0.565 5.226 4.660 0.000 0.000 0.306 134 W C -0.554 175.937 176.519 -0.046 0.000 1.253 134 W CA -0.081 57.239 57.345 -0.041 0.000 1.195 134 W CB 1.428 30.864 29.460 -0.039 0.000 1.366 134 W HN 1.081 nan 8.180 nan 0.000 0.551 135 G N 4.273 112.579 108.800 -0.824 0.000 2.556 135 G HA2 0.522 4.483 3.960 0.000 0.000 0.294 135 G HA3 0.522 4.483 3.960 0.000 0.000 0.294 135 G C -2.267 172.224 174.900 -0.681 0.000 1.516 135 G CA -0.954 43.823 45.100 -0.538 0.000 0.824 135 G HN 0.268 nan 8.290 nan 0.000 0.535 136 R N 0.894 121.159 120.500 -0.393 0.000 2.500 136 R HA 0.421 4.761 4.340 0.000 0.000 0.299 136 R C -0.909 175.286 176.300 -0.174 0.000 1.038 136 R CA -0.676 55.238 56.100 -0.310 0.000 0.903 136 R CB 1.509 31.675 30.300 -0.224 0.000 1.177 136 R HN 0.515 nan 8.270 nan 0.000 0.455 137 I N 5.410 125.883 120.570 -0.162 0.000 2.371 137 I HA 0.314 4.484 4.170 0.000 0.000 0.282 137 I C -0.200 175.862 176.117 -0.092 0.000 1.031 137 I CA -0.859 60.374 61.300 -0.111 0.000 1.180 137 I CB 1.149 39.083 38.000 -0.109 0.000 1.336 137 I HN 0.327 nan 8.210 nan 0.000 0.467 138 I N 6.205 126.734 120.570 -0.068 0.000 2.315 138 I HA 0.190 4.360 4.170 0.000 0.000 0.291 138 I C 0.102 176.194 176.117 -0.042 0.000 1.006 138 I CA 0.125 61.394 61.300 -0.052 0.000 1.265 138 I CB 0.522 38.502 38.000 -0.034 0.000 1.387 138 I HN 0.450 nan 8.210 nan 0.000 0.475 139 N N 6.507 125.179 118.700 -0.047 0.000 2.444 139 N HA 0.452 5.192 4.740 0.000 0.000 0.262 139 N C -0.945 174.536 175.510 -0.048 0.000 0.974 139 N CA -0.731 52.291 53.050 -0.047 0.000 0.933 139 N CB 1.304 39.756 38.487 -0.058 0.000 1.137 139 N HN 0.344 nan 8.380 nan 0.000 0.498 140 I N 2.826 123.372 120.570 -0.038 0.000 2.363 140 I HA 0.202 4.373 4.170 0.000 0.000 0.292 140 I C 0.738 176.816 176.117 -0.065 0.000 1.075 140 I CA 0.273 61.551 61.300 -0.038 0.000 1.333 140 I CB 0.556 38.548 38.000 -0.013 0.000 1.415 140 I HN 0.627 nan 8.210 nan 0.000 0.502 141 A N 4.117 126.884 122.820 -0.088 0.000 3.411 141 A HA 0.909 5.229 4.320 0.000 0.000 0.197 141 A C 0.112 177.614 177.584 -0.137 0.000 1.630 141 A CA 0.063 52.017 52.037 -0.137 0.000 1.807 141 A CB 0.804 19.711 19.000 -0.154 0.000 1.519 141 A HN 0.541 nan 8.150 nan 0.000 0.502 142 S N -4.585 111.011 115.700 -0.173 0.000 2.633 142 S HA 0.452 4.922 4.470 0.000 0.000 0.271 142 S C 0.388 174.796 174.600 -0.320 0.000 1.112 142 S CA 0.530 58.613 58.200 -0.196 0.000 0.828 142 S CB 0.601 63.757 63.200 -0.075 0.000 1.086 142 S HN 1.868 nan 8.310 nan 0.000 0.461 143 A N 1.288 123.781 122.820 -0.544 0.000 2.084 143 A HA -0.068 4.252 4.320 0.000 0.000 0.221 143 A C 1.201 178.404 177.584 -0.634 0.000 1.161 143 A CA 1.970 53.550 52.037 -0.761 0.000 0.653 143 A CB -1.101 17.014 19.000 -1.475 0.000 0.802 143 A HN 0.889 nan 8.150 nan 0.000 0.457 144 H N -1.421 117.421 119.070 -0.379 0.000 2.547 144 H HA 0.164 4.720 4.556 0.000 0.000 0.274 144 H C 1.934 177.240 175.328 -0.037 0.000 1.024 144 H CA 0.042 56.013 56.048 -0.129 0.000 1.155 144 H CB 0.204 29.991 29.762 0.041 0.000 1.344 144 H HN 0.518 nan 8.280 nan 0.000 0.598 145 G N -0.420 108.286 108.800 -0.156 0.000 2.719 145 G HA2 -0.003 3.957 3.960 0.000 0.000 0.211 145 G HA3 -0.003 3.957 3.960 0.000 0.000 0.211 145 G C 1.235 175.606 174.900 -0.882 0.000 1.140 145 G CA -0.034 44.863 45.100 -0.339 0.000 0.790 145 G HN 0.252 nan 8.290 nan 0.000 0.529 146 L N -0.027 120.887 121.223 -0.514 0.000 2.388 146 L HA 0.275 4.615 4.340 0.000 0.000 0.209 146 L C 1.075 177.900 176.870 -0.075 0.000 1.061 146 L CA 0.167 54.764 54.840 -0.405 0.000 0.834 146 L CB 0.131 42.048 42.059 -0.237 0.000 1.029 146 L HN 0.164 nan 8.230 nan 0.000 0.473 147 V N -3.609 116.361 119.914 0.092 0.000 3.139 147 V HA 0.946 5.067 4.120 0.000 0.000 0.310 147 V C -0.590 175.711 176.094 0.344 0.000 1.260 147 V CA -0.671 61.768 62.300 0.232 0.000 1.064 147 V CB 1.356 33.266 31.823 0.145 0.000 1.160 147 V HN -0.044 nan 8.190 nan 0.000 0.470 148 A N -0.400 122.580 122.820 0.267 0.000 2.435 148 A HA 0.972 5.292 4.320 0.000 0.000 0.296 148 A C -0.418 177.308 177.584 0.237 0.000 1.147 148 A CA -0.548 51.604 52.037 0.192 0.000 0.775 148 A CB 1.798 20.820 19.000 0.038 0.000 1.340 148 A HN 1.158 nan 8.150 nan 0.000 0.427 149 S N -0.987 114.743 115.700 0.050 0.000 2.541 149 S HA 0.515 4.985 4.470 0.000 0.000 0.271 149 S C -0.456 174.151 174.600 0.012 0.000 1.133 149 S CA -0.502 57.763 58.200 0.108 0.000 0.876 149 S CB 1.600 64.944 63.200 0.239 0.000 1.105 149 S HN 0.878 nan 8.310 nan 0.000 0.470 150 V N 3.965 123.912 119.914 0.055 0.000 3.230 150 V HA -0.029 4.091 4.120 0.000 0.000 0.302 150 V C 0.880 176.988 176.094 0.024 0.000 1.158 150 V CA 0.447 62.770 62.300 0.039 0.000 1.279 150 V CB -0.154 31.701 31.823 0.053 0.000 0.983 150 V HN 1.058 nan 8.190 nan 0.000 0.506 151 N N 1.609 120.331 118.700 0.037 0.000 2.650 151 N HA -0.225 4.515 4.740 0.000 0.000 0.249 151 N C 0.415 175.974 175.510 0.081 0.000 1.155 151 N CA 1.559 54.649 53.050 0.067 0.000 0.747 151 N CB -0.733 37.784 38.487 0.051 0.000 1.132 151 N HN 0.830 nan 8.380 nan 0.000 0.564 152 K N -0.025 120.382 120.400 0.012 0.000 2.861 152 K HA 0.177 4.497 4.320 0.000 0.000 0.210 152 K C 1.345 177.943 176.600 -0.003 0.000 1.112 152 K CA 0.366 56.654 56.287 0.003 0.000 1.076 152 K CB 0.522 32.921 32.500 -0.168 0.000 0.853 152 K HN 0.270 nan 8.250 nan 0.000 0.463 153 S N 0.683 116.359 115.700 -0.040 0.000 2.378 153 S HA -0.313 4.157 4.470 0.000 0.000 0.229 153 S C 2.222 176.780 174.600 -0.070 0.000 1.052 153 S CA 1.544 59.711 58.200 -0.054 0.000 1.084 153 S CB -0.308 62.825 63.200 -0.111 0.000 0.950 153 S HN 0.377 nan 8.310 nan 0.000 0.440 154 A N 0.270 122.939 122.820 -0.251 0.000 1.930 154 A HA 0.021 4.341 4.320 0.000 0.000 0.217 154 A C 2.092 179.469 177.584 -0.346 0.000 1.175 154 A CA 1.445 53.095 52.037 -0.645 0.000 0.627 154 A CB -1.161 17.677 19.000 -0.271 0.000 0.815 154 A HN 0.695 nan 8.150 nan 0.000 0.443 155 Y N 0.272 120.459 120.300 -0.187 0.000 2.163 155 Y HA -0.159 4.391 4.550 0.000 0.000 0.288 155 Y C 2.413 178.242 175.900 -0.120 0.000 1.136 155 Y CA 1.943 59.969 58.100 -0.123 0.000 1.147 155 Y CB -0.102 38.326 38.460 -0.054 0.000 0.987 155 Y HN 0.086 nan 8.280 nan 0.000 0.509 156 V N 0.312 120.235 119.914 0.014 0.000 2.261 156 V HA -0.351 3.769 4.120 0.000 0.000 0.246 156 V C 2.652 178.704 176.094 -0.070 0.000 1.047 156 V CA 1.853 64.144 62.300 -0.016 0.000 1.015 156 V CB -1.611 30.162 31.823 -0.083 0.000 0.642 156 V HN 0.557 nan 8.190 nan 0.000 0.446 157 A N 0.118 122.853 122.820 -0.142 0.000 1.892 157 A HA -0.243 4.077 4.320 0.000 0.000 0.218 157 A C 2.429 179.940 177.584 -0.122 0.000 1.188 157 A CA 2.672 54.639 52.037 -0.116 0.000 0.631 157 A CB -0.974 17.981 19.000 -0.075 0.000 0.822 157 A HN 0.622 nan 8.150 nan 0.000 0.447 158 A N -0.703 121.977 122.820 -0.234 0.000 1.877 158 A HA -0.149 4.171 4.320 0.000 0.000 0.216 158 A C 2.108 179.581 177.584 -0.184 0.000 1.186 158 A CA 1.857 53.758 52.037 -0.227 0.000 0.620 158 A CB -0.371 18.451 19.000 -0.296 0.000 0.822 158 A HN 0.370 nan 8.150 nan 0.000 0.443 159 K N -0.633 119.632 120.400 -0.224 0.000 2.057 159 K HA -0.149 4.171 4.320 0.000 0.000 0.207 159 K C 1.839 178.382 176.600 -0.096 0.000 1.049 159 K CA 1.802 57.965 56.287 -0.206 0.000 0.931 159 K CB -0.651 31.686 32.500 -0.273 0.000 0.714 159 K HN 0.679 nan 8.250 nan 0.000 0.440 160 H N -0.289 118.699 119.070 -0.136 0.000 2.389 160 H HA -0.028 4.528 4.556 0.000 0.000 0.299 160 H C 2.072 177.348 175.328 -0.086 0.000 1.081 160 H CA 1.597 57.590 56.048 -0.092 0.000 1.345 160 H CB -0.503 29.221 29.762 -0.063 0.000 1.393 160 H HN 0.363 nan 8.280 nan 0.000 0.520 161 G N -0.218 108.597 108.800 0.025 0.000 2.418 161 G HA2 -0.210 3.750 3.960 0.000 0.000 0.217 161 G HA3 -0.210 3.750 3.960 0.000 0.000 0.217 161 G C 1.832 176.701 174.900 -0.051 0.000 1.158 161 G CA 1.118 46.204 45.100 -0.023 0.000 0.771 161 G HN 0.309 nan 8.290 nan 0.000 0.545 162 V N 0.493 120.360 119.914 -0.078 0.000 2.343 162 V HA -0.158 3.962 4.120 0.000 0.000 0.247 162 V C 3.011 179.057 176.094 -0.081 0.000 1.051 162 V CA 1.403 63.654 62.300 -0.082 0.000 1.036 162 V CB -0.290 31.468 31.823 -0.108 0.000 0.654 162 V HN 0.244 nan 8.190 nan 0.000 0.451 163 V N 0.856 120.707 119.914 -0.105 0.000 2.490 163 V HA -0.156 3.964 4.120 0.000 0.000 0.250 163 V C 2.508 178.555 176.094 -0.079 0.000 1.061 163 V CA 2.060 64.293 62.300 -0.111 0.000 1.064 163 V CB -1.109 30.612 31.823 -0.169 0.000 0.670 163 V HN 0.623 nan 8.190 nan 0.000 0.461 164 G N -1.064 107.699 108.800 -0.061 0.000 2.430 164 G HA2 -0.140 3.820 3.960 0.000 0.000 0.216 164 G HA3 -0.140 3.820 3.960 0.000 0.000 0.216 164 G C 1.593 176.474 174.900 -0.032 0.000 1.146 164 G CA 0.437 45.513 45.100 -0.040 0.000 0.793 164 G HN 0.437 nan 8.290 nan 0.000 0.537 165 L N 0.763 121.968 121.223 -0.029 0.000 2.093 165 L HA -0.084 4.256 4.340 0.000 0.000 0.208 165 L C 3.051 179.908 176.870 -0.022 0.000 1.085 165 L CA 1.637 56.471 54.840 -0.010 0.000 0.755 165 L CB -0.416 41.644 42.059 0.002 0.000 0.904 165 L HN 0.228 nan 8.230 nan 0.000 0.435 166 T N -0.239 114.290 114.554 -0.041 0.000 2.595 166 T HA -0.254 4.096 4.350 0.000 0.000 0.264 166 T C 1.785 176.456 174.700 -0.049 0.000 1.058 166 T CA 1.626 63.695 62.100 -0.052 0.000 1.166 166 T CB -0.197 68.633 68.868 -0.063 0.000 0.863 166 T HN 0.300 nan 8.240 nan 0.000 0.415 167 K N 0.580 120.952 120.400 -0.047 0.000 2.089 167 K HA -0.117 4.203 4.320 0.000 0.000 0.210 167 K C 2.350 178.930 176.600 -0.034 0.000 1.048 167 K CA 1.343 57.606 56.287 -0.041 0.000 0.926 167 K CB -0.641 31.836 32.500 -0.038 0.000 0.714 167 K HN 0.182 nan 8.250 nan 0.000 0.448 168 V N 1.013 120.911 119.914 -0.026 0.000 2.358 168 V HA -0.228 3.892 4.120 0.000 0.000 0.246 168 V C 2.205 178.285 176.094 -0.023 0.000 1.047 168 V CA 2.064 64.354 62.300 -0.017 0.000 1.035 168 V CB -0.688 31.135 31.823 -0.001 0.000 0.658 168 V HN 0.382 nan 8.190 nan 0.000 0.452 169 T N 0.520 115.055 114.554 -0.030 0.000 2.674 169 T HA -0.182 4.168 4.350 0.000 0.000 0.265 169 T C 2.126 176.791 174.700 -0.058 0.000 1.039 169 T CA 1.815 63.887 62.100 -0.046 0.000 1.150 169 T CB -0.488 68.345 68.868 -0.058 0.000 0.864 169 T HN 0.576 nan 8.240 nan 0.000 0.427 170 A N 1.366 124.149 122.820 -0.061 0.000 1.873 170 A HA -0.090 4.230 4.320 0.000 0.000 0.218 170 A C 2.330 179.879 177.584 -0.057 0.000 1.193 170 A CA 1.594 53.590 52.037 -0.068 0.000 0.629 170 A CB -1.055 17.906 19.000 -0.065 0.000 0.826 170 A HN 0.493 nan 8.150 nan 0.000 0.447 171 L N -1.159 120.038 121.223 -0.044 0.000 2.042 171 L HA -0.218 4.122 4.340 0.000 0.000 0.210 171 L C 2.624 179.473 176.870 -0.034 0.000 1.076 171 L CA 1.796 56.614 54.840 -0.036 0.000 0.749 171 L CB -0.595 41.448 42.059 -0.027 0.000 0.893 171 L HN 0.494 nan 8.230 nan 0.000 0.432 172 E N 0.318 120.498 120.200 -0.033 0.000 2.153 172 E HA -0.191 4.159 4.350 0.000 0.000 0.194 172 E C 0.770 177.347 176.600 -0.038 0.000 0.988 172 E CA 1.212 57.594 56.400 -0.031 0.000 0.811 172 E CB 0.106 29.789 29.700 -0.028 0.000 0.746 172 E HN 0.513 nan 8.360 nan 0.000 0.466 173 N N -0.489 118.180 118.700 -0.051 0.000 2.234 173 N HA 0.188 4.928 4.740 0.000 0.000 0.227 173 N C -0.965 174.508 175.510 -0.062 0.000 1.151 173 N CA 0.035 53.050 53.050 -0.059 0.000 0.865 173 N CB 1.334 39.774 38.487 -0.078 0.000 1.066 173 N HN 0.013 nan 8.380 nan 0.000 0.515 174 A N 0.663 123.451 122.820 -0.052 0.000 2.573 174 A HA 0.397 4.717 4.320 0.000 0.000 0.250 174 A C 1.590 179.147 177.584 -0.044 0.000 1.049 174 A CA 0.818 52.825 52.037 -0.050 0.000 0.767 174 A CB -0.780 18.197 19.000 -0.039 0.000 0.965 174 A HN 0.551 nan 8.150 nan 0.000 0.514 175 G N 2.294 111.064 108.800 -0.049 0.000 2.155 175 G HA2 -0.280 3.680 3.960 0.000 0.000 0.257 175 G HA3 -0.280 3.680 3.960 0.000 0.000 0.257 175 G C 0.622 175.503 174.900 -0.031 0.000 0.983 175 G CA 0.858 45.936 45.100 -0.037 0.000 0.676 175 G HN 0.832 nan 8.290 nan 0.000 0.528 176 K N -0.373 120.001 120.400 -0.044 0.000 2.372 176 K HA 0.422 4.742 4.320 0.000 0.000 0.200 176 K C 1.799 178.379 176.600 -0.034 0.000 1.022 176 K CA 0.426 56.694 56.287 -0.032 0.000 1.125 176 K CB 0.433 32.911 32.500 -0.036 0.000 0.855 176 K HN 1.193 nan 8.250 nan 0.000 0.524 177 G N 1.621 110.385 108.800 -0.060 0.000 2.176 177 G HA2 -0.226 3.734 3.960 0.000 0.000 0.232 177 G HA3 -0.226 3.734 3.960 0.000 0.000 0.232 177 G C 0.069 174.808 174.900 -0.268 0.000 0.986 177 G CA -0.322 44.730 45.100 -0.081 0.000 0.643 177 G HN 0.219 nan 8.290 nan 0.000 0.522 178 I N 2.188 122.621 120.570 -0.228 0.000 2.404 178 I HA 0.574 4.744 4.170 0.000 0.000 0.293 178 I C 0.518 176.485 176.117 -0.250 0.000 0.992 178 I CA -0.312 60.817 61.300 -0.285 0.000 1.149 178 I CB 1.981 39.868 38.000 -0.189 0.000 1.315 178 I HN 0.232 nan 8.210 nan 0.000 0.446 179 T N 1.800 116.176 114.554 -0.297 0.000 2.908 179 T HA 0.584 4.934 4.350 0.000 0.000 0.290 179 T C -0.891 173.694 174.700 -0.192 0.000 1.034 179 T CA -0.786 61.178 62.100 -0.227 0.000 1.010 179 T CB 1.916 70.633 68.868 -0.251 0.000 1.068 179 T HN 0.676 nan 8.240 nan 0.000 0.481 180 C N 3.169 122.384 119.300 -0.142 0.000 2.481 180 C HA 0.784 5.244 4.460 0.000 0.000 0.324 180 C C -1.342 173.590 174.990 -0.096 0.000 1.170 180 C CA -0.409 58.540 59.018 -0.115 0.000 1.361 180 C CB 0.029 27.711 27.740 -0.097 0.000 1.977 180 C HN 0.979 nan 8.230 nan 0.000 0.459 181 N N 2.764 121.412 118.700 -0.086 0.000 2.277 181 N HA 0.658 5.398 4.740 0.000 0.000 0.286 181 N C -1.160 174.315 175.510 -0.059 0.000 1.140 181 N CA -0.325 52.684 53.050 -0.068 0.000 0.799 181 N CB 2.226 40.676 38.487 -0.061 0.000 1.596 181 N HN 0.849 nan 8.380 nan 0.000 0.473 182 A N 2.021 124.807 122.820 -0.057 0.000 2.253 182 A HA 0.535 4.855 4.320 0.000 0.000 0.316 182 A C 0.123 177.675 177.584 -0.053 0.000 1.327 182 A CA -0.527 51.472 52.037 -0.063 0.000 0.917 182 A CB -0.133 18.817 19.000 -0.085 0.000 1.162 182 A HN 0.631 nan 8.150 nan 0.000 0.535 183 I N 1.975 122.521 120.570 -0.041 0.000 2.416 183 I HA 0.119 4.289 4.170 0.000 0.000 0.288 183 I C -0.378 175.706 176.117 -0.056 0.000 1.051 183 I CA 0.044 61.327 61.300 -0.028 0.000 1.375 183 I CB 0.856 38.852 38.000 -0.007 0.000 1.407 183 I HN 0.554 nan 8.210 nan 0.000 0.516 184 C N 8.572 127.830 119.300 -0.070 0.000 2.492 184 C HA 0.392 4.852 4.460 0.000 0.000 0.284 184 C C -2.047 172.874 174.990 -0.115 0.000 1.082 184 C CA -1.410 57.538 59.018 -0.118 0.000 1.555 184 C CB -0.088 27.559 27.740 -0.156 0.000 1.798 184 C HN 0.512 nan 8.230 nan 0.000 0.413 185 P HA 0.421 nan 4.420 nan 0.000 0.283 185 P C 0.121 177.355 177.300 -0.111 0.000 1.271 185 P CA 0.341 63.412 63.100 -0.049 0.000 0.841 185 P CB 1.776 33.485 31.700 0.015 0.000 1.122 186 G N -0.145 108.656 108.800 0.003 0.000 2.773 186 G HA2 0.231 4.191 3.960 0.000 0.000 0.186 186 G HA3 0.231 4.191 3.960 0.000 0.000 0.186 186 G C -1.026 173.988 174.900 0.189 0.000 1.411 186 G CA -0.903 44.243 45.100 0.076 0.000 1.054 186 G HN 0.423 nan 8.290 nan 0.000 0.579 187 W N -0.076 121.417 121.300 0.322 0.000 2.385 187 W HA 0.378 5.038 4.660 0.000 0.000 0.336 187 W C -0.301 176.400 176.519 0.303 0.000 1.351 187 W CA -0.150 57.337 57.345 0.237 0.000 1.295 187 W CB 0.388 29.841 29.460 -0.010 0.000 1.239 187 W HN 0.022 nan 8.180 nan 0.000 0.565 188 V N 5.395 125.689 119.914 0.632 0.000 2.443 188 V HA 0.201 4.321 4.120 0.000 0.000 0.293 188 V C 0.473 176.820 176.094 0.422 0.000 1.021 188 V CA -1.521 61.069 62.300 0.483 0.000 0.848 188 V CB 1.405 33.389 31.823 0.268 0.000 0.998 188 V HN 0.457 nan 8.190 nan 0.000 0.424 189 R N 2.625 123.254 120.500 0.214 0.000 4.219 189 R HA -0.017 4.323 4.340 0.000 0.000 0.159 189 R C 0.640 176.900 176.300 -0.066 0.000 1.934 189 R CA 0.272 56.208 56.100 -0.274 0.000 1.395 189 R CB -0.560 29.290 30.300 -0.750 0.000 1.320 189 R HN 0.819 nan 8.270 nan 0.000 0.765 190 T N 1.185 115.781 114.554 0.071 0.000 2.828 190 T HA 0.146 4.496 4.350 0.000 0.000 0.290 190 T C -1.479 173.244 174.700 0.039 0.000 1.019 190 T CA -2.014 60.129 62.100 0.070 0.000 1.031 190 T CB 1.166 70.106 68.868 0.120 0.000 1.001 190 T HN 0.189 nan 8.240 nan 0.000 0.531 191 P HA -0.126 nan 4.420 nan 0.000 0.215 191 P C 1.547 178.868 177.300 0.036 0.000 1.163 191 P CA 1.550 64.665 63.100 0.025 0.000 0.894 191 P CB -0.145 31.575 31.700 0.033 0.000 0.791 192 L N -2.291 118.969 121.223 0.062 0.000 2.131 192 L HA -0.115 4.225 4.340 0.000 0.000 0.210 192 L C 2.244 179.169 176.870 0.091 0.000 1.092 192 L CA 1.227 56.111 54.840 0.073 0.000 0.759 192 L CB -1.674 40.437 42.059 0.088 0.000 0.903 192 L HN -0.137 nan 8.230 nan 0.000 0.435 193 V N -0.108 119.877 119.914 0.118 0.000 2.295 193 V HA -0.210 3.910 4.120 0.000 0.000 0.246 193 V C 2.754 178.877 176.094 0.048 0.000 1.049 193 V CA 1.706 64.097 62.300 0.153 0.000 1.024 193 V CB -0.520 31.447 31.823 0.240 0.000 0.648 193 V HN 0.415 nan 8.190 nan 0.000 0.447 194 E N 0.366 120.559 120.200 -0.012 0.000 2.118 194 E HA -0.274 4.076 4.350 0.000 0.000 0.195 194 E C 2.259 178.848 176.600 -0.018 0.000 0.992 194 E CA 1.685 58.053 56.400 -0.053 0.000 0.804 194 E CB -0.149 29.513 29.700 -0.064 0.000 0.741 194 E HN 0.640 nan 8.360 nan 0.000 0.458 195 K N 0.497 120.902 120.400 0.007 0.000 2.155 195 K HA -0.120 4.200 4.320 0.000 0.000 0.203 195 K C 2.048 178.658 176.600 0.018 0.000 1.052 195 K CA 1.066 57.361 56.287 0.013 0.000 0.948 195 K CB 0.093 32.608 32.500 0.024 0.000 0.728 195 K HN 0.056 nan 8.250 nan 0.000 0.448 196 Q N 0.278 120.097 119.800 0.030 0.000 2.172 196 Q HA -0.074 4.266 4.340 0.000 0.000 0.200 196 Q C 2.012 178.013 176.000 0.001 0.000 0.964 196 Q CA 1.337 57.157 55.803 0.028 0.000 0.855 196 Q CB -0.031 28.739 28.738 0.054 0.000 0.918 196 Q HN 0.377 nan 8.270 nan 0.000 0.444 197 I N 0.842 121.409 120.570 -0.006 0.000 2.142 197 I HA -0.273 3.897 4.170 0.000 0.000 0.240 197 I C 1.943 178.051 176.117 -0.014 0.000 1.078 197 I CA 1.395 62.686 61.300 -0.015 0.000 1.343 197 I CB -0.284 37.706 38.000 -0.017 0.000 1.046 197 I HN 0.198 nan 8.210 nan 0.000 0.405 198 E N 1.204 121.397 120.200 -0.011 0.000 2.077 198 E HA -0.200 4.150 4.350 0.000 0.000 0.193 198 E C 2.295 178.892 176.600 -0.005 0.000 0.989 198 E CA 1.329 57.724 56.400 -0.009 0.000 0.800 198 E CB -0.283 29.412 29.700 -0.008 0.000 0.746 198 E HN 0.508 nan 8.360 nan 0.000 0.452 199 A N 1.162 123.982 122.820 0.000 0.000 2.076 199 A HA -0.150 4.170 4.320 0.000 0.000 0.220 199 A C 2.143 179.727 177.584 -0.000 0.000 1.160 199 A CA 0.935 52.974 52.037 0.004 0.000 0.653 199 A CB -0.309 18.699 19.000 0.012 0.000 0.801 199 A HN 0.311 nan 8.150 nan 0.000 0.455 200 I N -1.485 119.081 120.570 -0.007 0.000 3.526 200 I HA 0.008 4.178 4.170 0.000 0.000 0.294 200 I C 2.141 178.250 176.117 -0.014 0.000 1.229 200 I CA 1.464 62.756 61.300 -0.013 0.000 1.408 200 I CB -0.373 37.612 38.000 -0.025 0.000 1.127 200 I HN 0.333 nan 8.210 nan 0.000 0.439 201 S N 1.649 117.341 115.700 -0.013 0.000 2.370 201 S HA -0.247 4.223 4.470 0.000 0.000 0.226 201 S C 1.805 176.399 174.600 -0.009 0.000 1.033 201 S CA 2.108 60.300 58.200 -0.012 0.000 1.011 201 S CB -0.216 62.977 63.200 -0.011 0.000 0.852 201 S HN 0.759 nan 8.310 nan 0.000 0.457 202 Q N -0.457 119.339 119.800 -0.007 0.000 2.360 202 Q HA 0.188 4.528 4.340 0.000 0.000 0.202 202 Q C 1.999 177.997 176.000 -0.004 0.000 0.915 202 Q CA 0.186 55.986 55.803 -0.005 0.000 0.943 202 Q CB -0.103 28.633 28.738 -0.003 0.000 1.064 202 Q HN 0.628 nan 8.270 nan 0.000 0.511 203 Q N 1.813 121.610 119.800 -0.005 0.000 2.178 203 Q HA 0.011 4.351 4.340 0.000 0.000 0.195 203 Q C 1.297 177.294 176.000 -0.006 0.000 0.960 203 Q CA 0.637 56.438 55.803 -0.004 0.000 0.843 203 Q CB 0.370 29.106 28.738 -0.003 0.000 0.927 203 Q HN 0.250 nan 8.270 nan 0.000 0.487 204 K N -0.320 120.075 120.400 -0.009 0.000 2.487 204 K HA 0.114 4.434 4.320 0.000 0.000 0.192 204 K C 0.391 176.985 176.600 -0.010 0.000 1.027 204 K CA 0.482 56.763 56.287 -0.010 0.000 1.054 204 K CB 0.431 32.921 32.500 -0.015 0.000 0.824 204 K HN 0.433 nan 8.250 nan 0.000 0.510 205 G N 2.582 111.377 108.800 -0.008 0.000 2.298 205 G HA2 -0.224 3.736 3.960 0.000 0.000 0.287 205 G HA3 -0.224 3.736 3.960 0.000 0.000 0.287 205 G C -0.232 174.662 174.900 -0.009 0.000 1.075 205 G CA 0.439 45.534 45.100 -0.008 0.000 0.960 205 G HN 0.317 nan 8.290 nan 0.000 0.502 206 I N -3.183 117.380 120.570 -0.010 0.000 2.865 206 I HA 0.659 4.829 4.170 0.000 0.000 0.302 206 I C 0.318 176.429 176.117 -0.010 0.000 1.140 206 I CA -2.177 59.117 61.300 -0.011 0.000 1.021 206 I CB 1.094 39.086 38.000 -0.014 0.000 1.233 206 I HN 0.108 nan 8.210 nan 0.000 0.427 207 D N 3.086 123.480 120.400 -0.009 0.000 2.126 207 D HA -0.111 4.529 4.640 0.000 0.000 0.240 207 D C 1.035 177.330 176.300 -0.009 0.000 1.316 207 D CA 0.068 54.062 54.000 -0.009 0.000 0.945 207 D CB 1.020 41.815 40.800 -0.007 0.000 1.301 207 D HN 0.748 nan 8.370 nan 0.000 0.537 208 I N -0.324 120.241 120.570 -0.009 0.000 2.296 208 I HA -0.208 3.963 4.170 0.000 0.000 0.242 208 I C 2.133 178.248 176.117 -0.004 0.000 1.087 208 I CA 0.774 62.068 61.300 -0.010 0.000 1.393 208 I CB 0.047 38.039 38.000 -0.013 0.000 1.093 208 I HN 0.133 nan 8.210 nan 0.000 0.421 209 E N 1.220 121.420 120.200 0.000 0.000 2.150 209 E HA -0.152 4.198 4.350 0.000 0.000 0.193 209 E C 2.112 178.717 176.600 0.009 0.000 0.985 209 E CA 1.198 57.606 56.400 0.013 0.000 0.814 209 E CB -0.371 29.337 29.700 0.013 0.000 0.752 209 E HN 0.600 nan 8.360 nan 0.000 0.466 210 A N 1.330 124.148 122.820 -0.003 0.000 1.969 210 A HA -0.030 4.290 4.320 0.000 0.000 0.218 210 A C 2.393 179.964 177.584 -0.022 0.000 1.169 210 A CA 1.729 53.758 52.037 -0.013 0.000 0.635 210 A CB -0.425 18.566 19.000 -0.014 0.000 0.810 210 A HN 0.256 nan 8.150 nan 0.000 0.445 211 A N 0.031 122.840 122.820 -0.018 0.000 1.902 211 A HA 0.172 4.492 4.320 0.000 0.000 0.217 211 A C 2.506 180.069 177.584 -0.035 0.000 1.181 211 A CA 1.965 53.985 52.037 -0.028 0.000 0.623 211 A CB -1.050 17.937 19.000 -0.021 0.000 0.818 211 A HN 1.060 nan 8.150 nan 0.000 0.443 212 A N 0.099 122.924 122.820 0.008 0.000 1.917 212 A HA -0.240 4.080 4.320 0.000 0.000 0.219 212 A C 2.248 179.790 177.584 -0.069 0.000 1.182 212 A CA 1.775 53.854 52.037 0.071 0.000 0.633 212 A CB -0.525 18.608 19.000 0.223 0.000 0.819 212 A HN 0.583 nan 8.150 nan 0.000 0.448 213 R N -1.077 119.381 120.500 -0.070 0.000 2.092 213 R HA -0.124 4.216 4.340 0.000 0.000 0.231 213 R C 2.202 178.407 176.300 -0.158 0.000 1.119 213 R CA 1.405 57.431 56.100 -0.124 0.000 0.970 213 R CB -0.242 30.013 30.300 -0.075 0.000 0.864 213 R HN 0.631 nan 8.270 nan 0.000 0.440 214 E N 1.119 121.244 120.200 -0.125 0.000 2.106 214 E HA -0.162 4.188 4.350 0.000 0.000 0.192 214 E C 1.685 178.175 176.600 -0.182 0.000 0.984 214 E CA 0.678 57.005 56.400 -0.122 0.000 0.806 214 E CB -0.085 29.565 29.700 -0.083 0.000 0.750 214 E HN 0.115 nan 8.360 nan 0.000 0.458 215 L N -0.223 120.849 121.223 -0.251 0.000 2.201 215 L HA -0.000 4.340 4.340 0.000 0.000 0.212 215 L C 1.613 178.088 176.870 -0.658 0.000 1.105 215 L CA 1.484 56.072 54.840 -0.420 0.000 0.775 215 L CB -0.103 41.677 42.059 -0.465 0.000 0.913 215 L HN 0.239 nan 8.230 nan 0.000 0.440 216 L N -1.558 119.324 121.223 -0.569 0.000 2.269 216 L HA 0.175 4.515 4.340 0.000 0.000 0.200 216 L C 2.603 179.297 176.870 -0.293 0.000 1.069 216 L CA 0.688 55.190 54.840 -0.564 0.000 0.804 216 L CB -0.954 40.769 42.059 -0.559 0.000 0.987 216 L HN 0.185 nan 8.230 nan 0.000 0.468 217 A N 0.544 123.230 122.820 -0.224 0.000 1.997 217 A HA -0.398 3.922 4.320 0.000 0.000 0.226 217 A C 2.194 179.694 177.584 -0.139 0.000 1.327 217 A CA 2.735 54.681 52.037 -0.151 0.000 0.693 217 A CB -0.852 18.079 19.000 -0.116 0.000 0.832 217 A HN 0.571 nan 8.150 nan 0.000 0.497 218 E N -1.200 118.918 120.200 -0.137 0.000 2.028 218 E HA -0.214 4.136 4.350 0.000 0.000 0.191 218 E C 1.834 178.304 176.600 -0.217 0.000 0.988 218 E CA 1.429 57.755 56.400 -0.123 0.000 0.799 218 E CB -0.035 29.624 29.700 -0.067 0.000 0.755 218 E HN 0.546 nan 8.360 nan 0.000 0.447 219 K N 0.197 120.405 120.400 -0.319 0.000 2.157 219 K HA 0.059 4.379 4.320 0.000 0.000 0.207 219 K C 0.790 177.026 176.600 -0.606 0.000 1.030 219 K CA 0.305 56.126 56.287 -0.777 0.000 0.965 219 K CB -0.333 31.259 32.500 -1.513 0.000 0.877 219 K HN 0.055 nan 8.250 nan 0.000 0.460 220 Q N 2.371 121.988 119.800 -0.305 0.000 2.369 220 Q HA 0.079 4.419 4.340 0.000 0.000 0.247 220 Q C -2.031 173.906 176.000 -0.105 0.000 1.083 220 Q CA -1.658 54.082 55.803 -0.105 0.000 0.905 220 Q CB 1.264 30.025 28.738 0.038 0.000 1.305 220 Q HN -0.093 nan 8.270 nan 0.000 0.465 221 P HA -0.210 nan 4.420 nan 0.000 0.216 221 P C 0.956 178.230 177.300 -0.043 0.000 1.150 221 P CA 1.329 64.396 63.100 -0.055 0.000 0.837 221 P CB 0.223 31.907 31.700 -0.027 0.000 0.786 222 S N -0.694 114.991 115.700 -0.026 0.000 2.547 222 S HA -0.073 4.397 4.470 0.000 0.000 0.235 222 S C 1.153 175.728 174.600 -0.041 0.000 0.980 222 S CA 0.213 58.402 58.200 -0.019 0.000 0.941 222 S CB -1.426 61.777 63.200 0.005 0.000 0.763 222 S HN 0.077 nan 8.310 nan 0.000 0.532 223 L N 0.125 121.298 121.223 -0.083 0.000 3.742 223 L HA -0.240 4.100 4.340 0.000 0.000 0.431 223 L C -0.483 176.325 176.870 -0.104 0.000 1.220 223 L CA 0.624 55.389 54.840 -0.125 0.000 0.863 223 L CB -1.794 40.210 42.059 -0.091 0.000 1.751 223 L HN 0.625 nan 8.230 nan 0.000 0.922 224 Q N -0.994 118.749 119.800 -0.095 0.000 2.289 224 Q HA 0.516 4.856 4.340 0.000 0.000 0.270 224 Q C -0.621 175.381 176.000 0.004 0.000 1.038 224 Q CA -0.844 54.959 55.803 0.000 0.000 0.812 224 Q CB 1.886 30.652 28.738 0.046 0.000 1.300 224 Q HN 0.002 nan 8.270 nan 0.000 0.427 225 F N 0.412 120.396 119.950 0.056 0.000 2.440 225 F HA 0.186 4.713 4.527 0.000 0.000 0.323 225 F C 0.532 176.394 175.800 0.102 0.000 1.192 225 F CA -0.442 57.621 58.000 0.106 0.000 1.252 225 F CB 0.598 39.652 39.000 0.091 0.000 1.214 225 F HN 0.184 nan 8.300 nan 0.000 0.578 226 V N 1.350 121.459 119.914 0.325 0.000 2.385 226 V HA 0.201 4.321 4.120 0.000 0.000 0.269 226 V C 0.303 176.510 176.094 0.188 0.000 1.043 226 V CA -0.913 61.510 62.300 0.206 0.000 0.906 226 V CB 0.714 32.641 31.823 0.173 0.000 0.995 226 V HN 0.874 nan 8.190 nan 0.000 0.467 227 T N 3.587 118.222 114.554 0.135 0.000 2.900 227 T HA 0.182 4.532 4.350 0.000 0.000 0.307 227 T C -1.679 173.073 174.700 0.086 0.000 1.065 227 T CA -1.132 61.029 62.100 0.101 0.000 1.105 227 T CB 1.231 70.144 68.868 0.074 0.000 0.979 227 T HN 0.436 nan 8.240 nan 0.000 0.544 228 P HA 0.053 nan 4.420 nan 0.000 0.222 228 P C 1.384 178.714 177.300 0.051 0.000 1.153 228 P CA 0.553 63.690 63.100 0.063 0.000 0.798 228 P CB 0.137 31.870 31.700 0.055 0.000 0.796 229 E N 0.016 120.245 120.200 0.047 0.000 2.072 229 E HA -0.210 4.140 4.350 0.000 0.000 0.191 229 E C 1.934 178.557 176.600 0.037 0.000 0.985 229 E CA 0.946 57.368 56.400 0.038 0.000 0.801 229 E CB -0.178 29.546 29.700 0.039 0.000 0.750 229 E HN 0.281 nan 8.360 nan 0.000 0.452 230 Q N 0.120 119.946 119.800 0.044 0.000 2.135 230 Q HA -0.177 4.163 4.340 0.000 0.000 0.204 230 Q C 2.345 178.369 176.000 0.040 0.000 0.981 230 Q CA 1.165 56.992 55.803 0.040 0.000 0.856 230 Q CB -0.074 28.692 28.738 0.048 0.000 0.902 230 Q HN 0.369 nan 8.270 nan 0.000 0.425 231 L N -0.449 120.802 121.223 0.046 0.000 2.109 231 L HA -0.063 4.277 4.340 0.000 0.000 0.207 231 L C 2.363 179.257 176.870 0.040 0.000 1.086 231 L CA 0.976 55.843 54.840 0.044 0.000 0.760 231 L CB -0.623 41.465 42.059 0.048 0.000 0.910 231 L HN 0.317 nan 8.230 nan 0.000 0.437 232 G N -0.392 108.428 108.800 0.033 0.000 2.421 232 G HA2 -0.141 3.819 3.960 0.000 0.000 0.217 232 G HA3 -0.141 3.819 3.960 0.000 0.000 0.217 232 G C 1.577 176.495 174.900 0.031 0.000 1.143 232 G CA 0.614 45.728 45.100 0.023 0.000 0.784 232 G HN 0.470 nan 8.290 nan 0.000 0.541 233 G N 0.759 109.580 108.800 0.035 0.000 2.443 233 G HA2 0.127 4.087 3.960 0.000 0.000 0.219 233 G HA3 0.127 4.087 3.960 0.000 0.000 0.219 233 G C 1.800 176.749 174.900 0.081 0.000 1.131 233 G CA 1.317 46.444 45.100 0.045 0.000 0.775 233 G HN 0.589 nan 8.290 nan 0.000 0.547 234 A N 0.623 123.493 122.820 0.083 0.000 2.030 234 A HA 0.578 4.898 4.320 0.000 0.000 0.215 234 A C 2.661 180.336 177.584 0.152 0.000 1.164 234 A CA 1.459 53.578 52.037 0.136 0.000 0.697 234 A CB -0.351 18.704 19.000 0.091 0.000 0.827 234 A HN 0.534 nan 8.150 nan 0.000 0.457 235 A N -0.246 122.626 122.820 0.086 0.000 1.898 235 A HA 0.020 4.340 4.320 0.000 0.000 0.216 235 A C 2.163 179.780 177.584 0.055 0.000 1.181 235 A CA 1.753 53.822 52.037 0.054 0.000 0.620 235 A CB -0.808 18.210 19.000 0.031 0.000 0.819 235 A HN 0.324 nan 8.150 nan 0.000 0.442 236 V N -0.959 118.999 119.914 0.074 0.000 2.307 236 V HA -0.221 3.899 4.120 0.000 0.000 0.245 236 V C 2.266 178.421 176.094 0.101 0.000 1.045 236 V CA 2.069 64.412 62.300 0.073 0.000 1.024 236 V CB -1.010 30.853 31.823 0.067 0.000 0.651 236 V HN 0.645 nan 8.190 nan 0.000 0.449 237 F N 0.743 120.700 119.950 0.013 0.000 2.046 237 F HA -0.225 4.302 4.527 0.000 0.000 0.297 237 F C 2.122 177.931 175.800 0.016 0.000 1.123 237 F CA 1.805 59.814 58.000 0.015 0.000 1.199 237 F CB -0.595 38.410 39.000 0.008 0.000 0.972 237 F HN 0.012 nan 8.300 nan 0.000 0.474 238 L N -0.206 120.863 121.223 -0.255 0.000 2.129 238 L HA -0.280 4.060 4.340 0.000 0.000 0.212 238 L C 2.394 179.101 176.870 -0.272 0.000 1.087 238 L CA 1.637 56.264 54.840 -0.355 0.000 0.757 238 L CB -0.871 41.117 42.059 -0.117 0.000 0.896 238 L HN 0.197 nan 8.230 nan 0.000 0.434 239 S N -0.706 114.917 115.700 -0.128 0.000 2.481 239 S HA -0.048 4.422 4.470 0.000 0.000 0.231 239 S C 1.150 175.786 174.600 0.059 0.000 0.996 239 S CA 0.560 58.749 58.200 -0.018 0.000 0.942 239 S CB -0.143 63.085 63.200 0.048 0.000 0.768 239 S HN 0.613 nan 8.310 nan 0.000 0.520 240 S N 1.353 117.023 115.700 -0.050 0.000 2.626 240 S HA 0.548 5.018 4.470 0.000 0.000 0.257 240 S C 1.186 175.801 174.600 0.024 0.000 1.288 240 S CA -0.181 58.022 58.200 0.006 0.000 0.980 240 S CB 0.898 64.083 63.200 -0.025 0.000 0.975 240 S HN 0.217 nan 8.310 nan 0.000 0.577 241 A N 0.051 122.913 122.820 0.070 0.000 2.169 241 A HA 0.466 4.786 4.320 0.000 0.000 0.212 241 A C 2.140 179.730 177.584 0.010 0.000 1.153 241 A CA 0.817 52.907 52.037 0.089 0.000 0.756 241 A CB -1.294 17.762 19.000 0.093 0.000 0.813 241 A HN 1.222 nan 8.150 nan 0.000 0.471 242 A N -0.231 122.571 122.820 -0.030 0.000 2.014 242 A HA 0.320 4.640 4.320 0.000 0.000 0.218 242 A C 2.013 179.537 177.584 -0.099 0.000 1.163 242 A CA 1.373 53.407 52.037 -0.004 0.000 0.652 242 A CB -0.455 18.626 19.000 0.135 0.000 0.808 242 A HN 0.979 nan 8.150 nan 0.000 0.449 243 A N -0.734 121.907 122.820 -0.298 0.000 2.370 243 A HA 0.229 4.549 4.320 0.000 0.000 0.238 243 A C 1.136 178.605 177.584 -0.192 0.000 1.289 243 A CA 0.576 52.420 52.037 -0.321 0.000 0.885 243 A CB -0.392 18.247 19.000 -0.601 0.000 0.961 243 A HN 0.315 nan 8.150 nan 0.000 0.499 244 D N -0.085 120.245 120.400 -0.116 0.000 2.190 244 D HA -0.142 4.498 4.640 0.000 0.000 0.200 244 D C 1.586 177.834 176.300 -0.087 0.000 0.992 244 D CA 1.267 55.215 54.000 -0.086 0.000 0.854 244 D CB 0.215 41.013 40.800 -0.003 0.000 0.936 244 D HN 0.331 nan 8.370 nan 0.000 0.462 245 Q N -0.937 118.824 119.800 -0.065 0.000 2.282 245 Q HA 0.152 4.492 4.340 0.000 0.000 0.206 245 Q C 0.537 176.504 176.000 -0.056 0.000 0.878 245 Q CA -0.149 55.623 55.803 -0.051 0.000 0.944 245 Q CB 0.308 29.031 28.738 -0.024 0.000 1.100 245 Q HN 0.361 nan 8.270 nan 0.000 0.509 246 M N 1.156 120.712 119.600 -0.074 0.000 2.264 246 M HA 0.212 4.692 4.480 0.000 0.000 0.340 246 M C -0.867 175.380 176.300 -0.088 0.000 1.420 246 M CA 0.439 55.702 55.300 -0.062 0.000 1.254 246 M CB 0.525 33.092 32.600 -0.055 0.000 1.575 246 M HN -0.178 nan 8.290 nan 0.000 0.452 247 T N 2.818 117.329 114.554 -0.072 0.000 2.916 247 T HA 0.617 4.967 4.350 0.000 0.000 0.305 247 T C 0.415 175.077 174.700 -0.063 0.000 1.119 247 T CA 0.450 62.501 62.100 -0.083 0.000 1.008 247 T CB 1.432 70.245 68.868 -0.092 0.000 1.129 247 T HN 1.025 nan 8.240 nan 0.000 0.480 248 G N 2.438 111.198 108.800 -0.067 0.000 2.249 248 G HA2 -0.190 3.770 3.960 0.000 0.000 0.273 248 G HA3 -0.190 3.770 3.960 0.000 0.000 0.273 248 G C 0.242 175.112 174.900 -0.050 0.000 1.036 248 G CA 0.832 45.898 45.100 -0.057 0.000 0.824 248 G HN 0.965 nan 8.290 nan 0.000 0.504 249 T N -0.842 113.684 114.554 -0.048 0.000 2.807 249 T HA 0.813 5.163 4.350 0.000 0.000 0.277 249 T C 0.289 174.963 174.700 -0.043 0.000 1.006 249 T CA 0.545 62.621 62.100 -0.040 0.000 1.006 249 T CB 1.479 70.333 68.868 -0.023 0.000 1.274 249 T HN 0.962 nan 8.240 nan 0.000 0.569 250 T N 1.118 115.648 114.554 -0.040 0.000 2.809 250 T HA 0.594 4.944 4.350 0.000 0.000 0.284 250 T C -0.664 174.021 174.700 -0.026 0.000 0.992 250 T CA -0.755 61.316 62.100 -0.048 0.000 0.957 250 T CB 0.653 69.475 68.868 -0.077 0.000 0.942 250 T HN 0.437 nan 8.240 nan 0.000 0.439 251 L N 3.290 124.504 121.223 -0.014 0.000 2.270 251 L HA 0.406 4.746 4.340 0.000 0.000 0.286 251 L C -0.055 176.806 176.870 -0.015 0.000 1.059 251 L CA -0.434 54.411 54.840 0.009 0.000 0.839 251 L CB 1.023 43.112 42.059 0.051 0.000 1.221 251 L HN 0.793 nan 8.230 nan 0.000 0.431 252 S N 5.853 121.539 115.700 -0.023 0.000 2.430 252 S HA 0.429 4.899 4.470 0.000 0.000 0.289 252 S C 0.084 174.677 174.600 -0.010 0.000 1.143 252 S CA -0.408 57.772 58.200 -0.034 0.000 1.067 252 S CB 0.507 63.681 63.200 -0.043 0.000 0.964 252 S HN 0.462 nan 8.310 nan 0.000 0.485 253 L N 4.506 125.727 121.223 -0.005 0.000 2.506 253 L HA 0.345 4.685 4.340 0.000 0.000 0.247 253 L C -0.134 176.765 176.870 0.048 0.000 1.141 253 L CA -0.318 54.536 54.840 0.024 0.000 0.973 253 L CB 0.173 42.250 42.059 0.030 0.000 1.319 253 L HN 0.629 nan 8.230 nan 0.000 0.455 254 D N -1.097 119.345 120.400 0.069 0.000 2.563 254 D HA 0.121 4.761 4.640 0.000 0.000 0.237 254 D C 1.240 177.648 176.300 0.181 0.000 1.282 254 D CA -0.054 54.035 54.000 0.149 0.000 0.816 254 D CB 0.740 41.632 40.800 0.152 0.000 1.066 254 D HN 0.338 nan 8.370 nan 0.000 0.501 255 G N 0.097 108.965 108.800 0.113 0.000 2.337 255 G HA2 -0.067 3.893 3.960 0.000 0.000 0.290 255 G HA3 -0.067 3.893 3.960 0.000 0.000 0.290 255 G C 1.199 176.148 174.900 0.081 0.000 1.003 255 G CA 0.564 45.715 45.100 0.085 0.000 0.825 255 G HN 1.505 nan 8.290 nan 0.000 0.509 256 G N -2.776 106.086 108.800 0.104 0.000 2.192 256 G HA2 -0.262 3.699 3.960 0.000 0.000 0.193 256 G HA3 -0.262 3.699 3.960 0.000 0.000 0.193 256 G C 1.197 176.189 174.900 0.152 0.000 0.999 256 G CA 0.735 45.891 45.100 0.094 0.000 0.659 256 G HN 0.793 nan 8.290 nan 0.000 0.503 257 W N 2.595 123.889 121.300 -0.010 0.000 2.292 257 W HA -0.229 4.431 4.660 0.000 0.000 0.330 257 W C 2.528 179.037 176.519 -0.017 0.000 1.264 257 W CA 3.748 61.082 57.345 -0.018 0.000 1.235 257 W CB -1.220 28.206 29.460 -0.057 0.000 1.164 257 W HN 0.589 nan 8.180 nan 0.000 0.461 258 T N -1.005 113.735 114.554 0.311 0.000 3.098 258 T HA 0.107 4.457 4.350 0.000 0.000 0.266 258 T C 1.787 176.553 174.700 0.110 0.000 1.145 258 T CA 1.229 63.423 62.100 0.157 0.000 1.092 258 T CB -0.526 68.358 68.868 0.026 0.000 0.908 258 T HN 0.146 nan 8.240 nan 0.000 0.526 259 A N 2.144 125.027 122.820 0.105 0.000 2.014 259 A HA 0.151 4.471 4.320 0.000 0.000 0.218 259 A C 1.580 179.200 177.584 0.061 0.000 1.163 259 A CA 0.356 52.432 52.037 0.065 0.000 0.652 259 A CB -0.303 18.729 19.000 0.052 0.000 0.808 259 A HN 0.811 nan 8.150 nan 0.000 0.449 260 R N 0.000 120.546 120.500 0.077 0.000 2.786 260 R HA 0.000 4.340 4.340 0.000 0.000 0.208 260 R CA 0.000 56.136 56.100 0.060 0.000 0.921 260 R CB 0.000 30.323 30.300 0.037 0.000 0.687 260 R HN 0.000 nan 8.270 nan 0.000 0.535