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 3kit_1_Z DATA FIRST_RESID 3 DATA SEQUENCE YRLKAYYREG EKPSALRRAG KLPGVMYNRH LNRKVYVDLV EFDKVFRQAS DATA SEQUENCE IHHVIVLELP DGQSLPTLVR QVNLDKRRRR PEHVDFFVLS DEPVEMYVPL DATA SEQUENCE RFVGTPAGVR AGGVLQEIHR DILVKVSPRN IPEFIEVDVS GLEIGDSLHA DATA SEQUENCE SDLKLPPGVE LAVSPEETIA AVVPPEDVEK LAEE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 Y HA 0.000 nan 4.550 nan 0.000 0.201 3 Y C 0.000 175.870 175.900 -0.049 0.000 1.272 3 Y CA 0.000 58.081 58.100 -0.032 0.000 1.940 3 Y CB 0.000 38.450 38.460 -0.017 0.000 1.050 4 R N 3.373 123.943 120.500 0.116 0.000 2.460 4 R HA 0.629 4.969 4.340 -0.000 0.000 0.303 4 R C -1.085 175.208 176.300 -0.012 0.000 0.968 4 R CA -0.971 55.141 56.100 0.019 0.000 0.889 4 R CB 2.638 32.939 30.300 0.001 0.000 1.123 4 R HN 0.684 nan 8.270 nan 0.000 0.455 5 L N 2.289 123.473 121.223 -0.065 0.000 2.555 5 L HA 0.311 4.651 4.340 -0.000 0.000 0.264 5 L C -0.556 176.232 176.870 -0.136 0.000 0.972 5 L CA -0.521 54.276 54.840 -0.072 0.000 0.876 5 L CB 1.466 43.479 42.059 -0.077 0.000 1.216 5 L HN 0.477 nan 8.230 nan 0.000 0.415 6 K N 3.910 124.239 120.400 -0.120 0.000 2.363 6 K HA 0.483 4.803 4.320 -0.000 0.000 0.289 6 K C -0.198 176.201 176.600 -0.335 0.000 1.063 6 K CA 0.047 56.184 56.287 -0.251 0.000 0.967 6 K CB 0.770 33.145 32.500 -0.209 0.000 0.987 6 K HN 0.634 nan 8.250 nan 0.000 0.473 7 A N 4.276 126.819 122.820 -0.462 0.000 2.281 7 A HA 0.603 4.923 4.320 -0.000 0.000 0.329 7 A C -1.365 175.767 177.584 -0.754 0.000 1.122 7 A CA -0.551 51.241 52.037 -0.408 0.000 0.850 7 A CB 0.460 19.269 19.000 -0.319 0.000 1.207 7 A HN 0.676 nan 8.150 nan 0.000 0.495 8 Y N -1.697 118.306 120.300 -0.495 0.000 2.633 8 Y HA 0.490 5.040 4.550 -0.000 0.000 0.339 8 Y C -0.792 174.963 175.900 -0.241 0.000 1.045 8 Y CA -0.767 57.032 58.100 -0.501 0.000 1.098 8 Y CB 1.274 39.241 38.460 -0.821 0.000 1.296 8 Y HN 0.592 nan 8.280 nan 0.000 0.494 9 Y N 1.357 121.786 120.300 0.215 0.000 2.326 9 Y HA 0.391 4.941 4.550 -0.000 0.000 0.337 9 Y C 0.415 176.543 175.900 0.380 0.000 1.023 9 Y CA -0.793 57.455 58.100 0.245 0.000 1.143 9 Y CB 1.114 39.667 38.460 0.155 0.000 1.183 9 Y HN 0.295 nan 8.280 nan 0.000 0.485 10 R N 2.648 123.469 120.500 0.534 0.000 2.368 10 R HA 0.161 4.501 4.340 -0.000 0.000 0.302 10 R C -0.153 176.259 176.300 0.187 0.000 1.002 10 R CA -0.242 56.055 56.100 0.327 0.000 0.929 10 R CB 1.302 31.765 30.300 0.272 0.000 1.073 10 R HN 0.811 nan 8.270 nan 0.000 0.464 11 E N 1.346 121.608 120.200 0.104 0.000 2.057 11 E HA 0.158 4.508 4.350 -0.000 0.000 0.190 11 E C 0.476 177.098 176.600 0.037 0.000 0.969 11 E CA 1.264 57.698 56.400 0.057 0.000 0.812 11 E CB 0.409 30.131 29.700 0.037 0.000 0.777 11 E HN 0.875 nan 8.360 nan 0.000 0.455 12 G N 0.623 109.437 108.800 0.023 0.000 4.154 12 G HA2 -0.031 3.929 3.960 -0.000 0.000 0.228 12 G HA3 -0.031 3.929 3.960 -0.000 0.000 0.228 12 G C -0.931 173.965 174.900 -0.007 0.000 2.157 12 G CA -0.678 44.430 45.100 0.012 0.000 1.088 12 G HN -0.079 nan 8.290 nan 0.000 0.506 13 E N 1.169 121.356 120.200 -0.022 0.000 2.343 13 E HA 0.237 4.587 4.350 -0.000 0.000 0.269 13 E C 0.108 176.681 176.600 -0.044 0.000 1.047 13 E CA -0.419 55.952 56.400 -0.048 0.000 0.874 13 E CB 1.276 30.919 29.700 -0.095 0.000 1.033 13 E HN 0.394 nan 8.360 nan 0.000 0.409 14 K N 3.837 124.211 120.400 -0.043 0.000 2.405 14 K HA -0.028 4.292 4.320 -0.000 0.000 0.276 14 K C -1.461 175.113 176.600 -0.042 0.000 1.099 14 K CA -0.651 55.614 56.287 -0.037 0.000 1.120 14 K CB 0.046 32.525 32.500 -0.036 0.000 0.877 14 K HN 0.294 nan 8.250 nan 0.000 0.472 15 P HA -0.239 nan 4.420 nan 0.000 0.217 15 P C 0.620 177.902 177.300 -0.031 0.000 1.148 15 P CA 1.332 64.420 63.100 -0.020 0.000 0.828 15 P CB 0.186 31.888 31.700 0.004 0.000 0.783 16 S N 1.077 116.759 115.700 -0.030 0.000 2.359 16 S HA -0.197 4.273 4.470 -0.000 0.000 0.223 16 S C 2.354 176.931 174.600 -0.037 0.000 1.039 16 S CA 1.721 59.902 58.200 -0.031 0.000 1.042 16 S CB -1.336 61.847 63.200 -0.028 0.000 0.915 16 S HN 0.271 nan 8.310 nan 0.000 0.439 17 A N 1.644 124.436 122.820 -0.046 0.000 1.855 17 A HA 0.013 4.333 4.320 -0.000 0.000 0.215 17 A C 2.123 179.666 177.584 -0.068 0.000 1.191 17 A CA 1.269 53.273 52.037 -0.054 0.000 0.613 17 A CB -0.860 18.103 19.000 -0.061 0.000 0.829 17 A HN 0.321 nan 8.150 nan 0.000 0.442 18 L N -0.116 121.052 121.223 -0.092 0.000 1.965 18 L HA -0.272 4.068 4.340 -0.000 0.000 0.226 18 L C 2.646 179.479 176.870 -0.060 0.000 1.083 18 L CA 2.457 57.228 54.840 -0.116 0.000 0.790 18 L CB -1.093 40.889 42.059 -0.129 0.000 0.898 18 L HN 0.395 nan 8.230 nan 0.000 0.439 19 R N -0.310 120.165 120.500 -0.042 0.000 2.133 19 R HA -0.218 4.122 4.340 -0.000 0.000 0.245 19 R C 1.649 177.933 176.300 -0.026 0.000 1.137 19 R CA 1.973 58.055 56.100 -0.030 0.000 0.947 19 R CB -0.677 29.606 30.300 -0.028 0.000 0.865 19 R HN 0.500 nan 8.270 nan 0.000 0.437 20 R N 0.216 120.698 120.500 -0.029 0.000 2.788 20 R HA 0.278 4.618 4.340 -0.000 0.000 0.264 20 R C 0.590 176.876 176.300 -0.024 0.000 1.267 20 R CA 0.603 56.689 56.100 -0.023 0.000 1.213 20 R CB 0.578 30.864 30.300 -0.022 0.000 1.256 20 R HN 0.159 nan 8.270 nan 0.000 0.556 21 A N -0.178 122.627 122.820 -0.026 0.000 2.548 21 A HA 0.439 4.759 4.320 -0.000 0.000 0.236 21 A C 1.329 178.907 177.584 -0.010 0.000 1.246 21 A CA 0.230 52.251 52.037 -0.027 0.000 0.993 21 A CB 0.728 19.698 19.000 -0.049 0.000 1.209 21 A HN 0.509 nan 8.150 nan 0.000 0.570 22 G N -0.138 108.660 108.800 -0.003 0.000 2.179 22 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.220 22 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.220 22 G C 0.109 175.027 174.900 0.030 0.000 0.990 22 G CA 0.161 45.268 45.100 0.013 0.000 0.646 22 G HN 0.395 nan 8.290 nan 0.000 0.517 23 K N 0.100 120.521 120.400 0.035 0.000 2.107 23 K HA 0.671 4.991 4.320 -0.000 0.000 0.251 23 K C -0.192 176.437 176.600 0.049 0.000 1.012 23 K CA -0.600 55.748 56.287 0.102 0.000 0.920 23 K CB 2.004 34.575 32.500 0.117 0.000 1.033 23 K HN 0.389 nan 8.250 nan 0.000 0.478 24 L N 3.354 124.616 121.223 0.064 0.000 2.427 24 L HA 0.281 4.621 4.340 -0.000 0.000 0.264 24 L C -2.445 174.391 176.870 -0.057 0.000 0.989 24 L CA -1.986 52.815 54.840 -0.066 0.000 0.865 24 L CB 2.072 43.995 42.059 -0.227 0.000 1.209 24 L HN 0.304 nan 8.230 nan 0.000 0.430 25 P HA 0.176 nan 4.420 nan 0.000 0.264 25 P C -0.372 176.765 177.300 -0.272 0.000 1.183 25 P CA 0.392 63.505 63.100 0.022 0.000 0.763 25 P CB 1.295 33.072 31.700 0.130 0.000 0.807 26 G N 0.433 109.095 108.800 -0.230 0.000 2.731 26 G HA2 0.561 4.521 3.960 -0.000 0.000 0.309 26 G HA3 0.561 4.521 3.960 -0.000 0.000 0.309 26 G C -1.730 173.174 174.900 0.008 0.000 1.273 26 G CA -0.520 44.222 45.100 -0.596 0.000 0.798 26 G HN 0.577 nan 8.290 nan 0.000 0.509 27 V N 0.460 120.430 119.914 0.094 0.000 2.809 27 V HA 0.596 4.715 4.120 -0.000 0.000 0.290 27 V C -1.007 175.339 176.094 0.421 0.000 1.305 27 V CA -0.641 61.854 62.300 0.325 0.000 0.939 27 V CB 1.444 33.495 31.823 0.379 0.000 1.081 27 V HN 1.153 nan 8.190 nan 0.000 0.439 28 M N 7.503 127.353 119.600 0.417 0.000 2.238 28 M HA 0.902 5.382 4.480 -0.000 0.000 0.350 28 M C -0.917 175.609 176.300 0.377 0.000 1.138 28 M CA -0.272 55.238 55.300 0.350 0.000 1.040 28 M CB 1.495 34.266 32.600 0.284 0.000 1.639 28 M HN 0.913 nan 8.290 nan 0.000 0.451 29 Y N 0.257 120.712 120.300 0.258 0.000 2.750 29 Y HA 0.805 5.355 4.550 -0.000 0.000 0.335 29 Y C -1.724 174.361 175.900 0.309 0.000 1.252 29 Y CA -1.253 56.980 58.100 0.222 0.000 1.064 29 Y CB 1.169 39.719 38.460 0.151 0.000 1.321 29 Y HN 1.015 nan 8.280 nan 0.000 0.451 30 N N -0.459 118.506 118.700 0.441 0.000 4.046 30 N HA 0.091 4.831 4.740 -0.000 0.000 0.217 30 N C -0.183 175.471 175.510 0.240 0.000 1.317 30 N CA -0.535 52.770 53.050 0.425 0.000 0.871 30 N CB 1.066 39.775 38.487 0.369 0.000 1.461 30 N HN 0.920 nan 8.380 nan 0.000 0.489 31 R N -0.479 120.097 120.500 0.128 0.000 2.351 31 R HA -0.295 4.045 4.340 -0.000 0.000 0.266 31 R C 0.709 176.973 176.300 -0.059 0.000 1.119 31 R CA 2.429 58.496 56.100 -0.054 0.000 0.985 31 R CB -1.109 29.038 30.300 -0.255 0.000 0.901 31 R HN 0.628 nan 8.270 nan 0.000 0.475 32 H N -0.691 118.463 119.070 0.140 0.000 2.393 32 H HA 0.259 4.815 4.556 -0.000 0.000 0.301 32 H C 0.670 176.069 175.328 0.118 0.000 1.019 32 H CA 0.004 56.116 56.048 0.106 0.000 1.311 32 H CB -0.341 29.469 29.762 0.080 0.000 1.475 32 H HN 0.080 nan 8.280 nan 0.000 0.572 33 L N 1.492 122.875 121.223 0.266 0.000 2.387 33 L HA 0.398 4.738 4.340 -0.000 0.000 0.266 33 L C -0.197 176.828 176.870 0.259 0.000 1.059 33 L CA -0.264 54.712 54.840 0.226 0.000 0.801 33 L CB 1.046 43.228 42.059 0.205 0.000 1.223 33 L HN 0.201 nan 8.230 nan 0.000 0.456 34 N N 2.141 120.983 118.700 0.237 0.000 3.507 34 N HA 0.209 4.949 4.740 -0.000 0.000 0.212 34 N C -1.886 173.745 175.510 0.202 0.000 1.340 34 N CA -0.444 52.765 53.050 0.265 0.000 0.844 34 N CB 0.756 39.352 38.487 0.182 0.000 1.647 34 N HN 0.519 nan 8.380 nan 0.000 0.694 35 R N 1.699 122.350 120.500 0.250 0.000 2.686 35 R HA 0.341 4.681 4.340 -0.000 0.000 0.283 35 R C -0.233 176.230 176.300 0.273 0.000 0.978 35 R CA -0.714 55.518 56.100 0.221 0.000 0.897 35 R CB 1.789 32.247 30.300 0.263 0.000 1.192 35 R HN 0.523 nan 8.270 nan 0.000 0.457 36 K N 0.841 121.375 120.400 0.223 0.000 2.349 36 K HA 0.305 4.625 4.320 -0.000 0.000 0.289 36 K C 0.499 177.303 176.600 0.341 0.000 1.064 36 K CA -0.573 55.863 56.287 0.248 0.000 0.947 36 K CB 0.939 33.546 32.500 0.178 0.000 1.007 36 K HN 0.355 nan 8.250 nan 0.000 0.478 37 V N 2.355 122.467 119.914 0.329 0.000 3.267 37 V HA 0.659 4.779 4.120 -0.000 0.000 0.317 37 V C -1.487 174.811 176.094 0.341 0.000 1.131 37 V CA -0.760 61.738 62.300 0.330 0.000 1.031 37 V CB 1.155 33.145 31.823 0.277 0.000 1.159 37 V HN 0.949 nan 8.190 nan 0.000 0.454 38 Y N 2.384 122.791 120.300 0.179 0.000 2.283 38 Y HA 0.681 5.231 4.550 -0.000 0.000 0.329 38 Y C -1.226 174.781 175.900 0.179 0.000 1.181 38 Y CA -0.732 57.445 58.100 0.128 0.000 1.283 38 Y CB 0.470 38.995 38.460 0.108 0.000 1.186 38 Y HN 0.856 nan 8.280 nan 0.000 0.436 39 V N 3.841 123.834 119.914 0.132 0.000 2.716 39 V HA 0.492 4.612 4.120 -0.000 0.000 0.304 39 V C -0.097 176.067 176.094 0.117 0.000 1.053 39 V CA -0.322 62.045 62.300 0.111 0.000 0.984 39 V CB 1.639 33.610 31.823 0.247 0.000 1.021 39 V HN 0.907 nan 8.190 nan 0.000 0.467 40 D N 3.635 124.112 120.400 0.129 0.000 2.399 40 D HA 0.026 4.666 4.640 -0.000 0.000 0.241 40 D C 0.670 177.043 176.300 0.122 0.000 1.133 40 D CA -0.162 53.907 54.000 0.115 0.000 0.890 40 D CB 1.536 42.401 40.800 0.108 0.000 1.201 40 D HN 0.623 nan 8.370 nan 0.000 0.432 41 L N 4.555 125.825 121.223 0.079 0.000 2.071 41 L HA -0.109 4.231 4.340 -0.000 0.000 0.201 41 L C 2.418 179.373 176.870 0.140 0.000 1.076 41 L CA 0.886 55.768 54.840 0.070 0.000 0.755 41 L CB -0.829 41.239 42.059 0.014 0.000 0.915 41 L HN 0.415 nan 8.230 nan 0.000 0.445 42 V N 1.600 121.573 119.914 0.100 0.000 2.370 42 V HA -0.313 3.807 4.120 -0.000 0.000 0.252 42 V C 2.492 178.654 176.094 0.114 0.000 1.068 42 V CA 2.567 64.924 62.300 0.094 0.000 1.061 42 V CB -0.463 31.399 31.823 0.064 0.000 0.656 42 V HN 0.773 nan 8.190 nan 0.000 0.455 43 E N -1.722 118.557 120.200 0.130 0.000 2.474 43 E HA -0.102 4.248 4.350 -0.000 0.000 0.194 43 E C 1.958 178.650 176.600 0.153 0.000 1.041 43 E CA 0.594 57.065 56.400 0.118 0.000 0.874 43 E CB -0.341 29.418 29.700 0.097 0.000 0.914 43 E HN 0.661 nan 8.360 nan 0.000 0.498 44 F N 2.042 122.028 119.950 0.059 0.000 2.335 44 F HA 0.077 4.604 4.527 -0.000 0.000 0.296 44 F C 1.606 177.463 175.800 0.095 0.000 1.091 44 F CA 1.034 59.084 58.000 0.084 0.000 1.399 44 F CB 0.118 39.172 39.000 0.089 0.000 1.067 44 F HN -0.088 nan 8.300 nan 0.000 0.520 45 D N 0.811 121.402 120.400 0.319 0.000 2.078 45 D HA -0.224 4.416 4.640 -0.000 0.000 0.193 45 D C 2.275 178.612 176.300 0.061 0.000 0.990 45 D CA 1.728 55.857 54.000 0.216 0.000 0.827 45 D CB -0.295 40.610 40.800 0.175 0.000 0.975 45 D HN 0.271 nan 8.370 nan 0.000 0.451 46 K N -0.060 120.368 120.400 0.046 0.000 2.052 46 K HA -0.215 4.105 4.320 -0.000 0.000 0.215 46 K C 2.007 178.563 176.600 -0.073 0.000 1.053 46 K CA 1.867 58.154 56.287 0.001 0.000 0.934 46 K CB -0.345 32.165 32.500 0.017 0.000 0.717 46 K HN 0.046 nan 8.250 nan 0.000 0.450 47 V N 0.522 120.358 119.914 -0.129 0.000 2.221 47 V HA -0.222 3.898 4.120 -0.000 0.000 0.242 47 V C 2.067 177.936 176.094 -0.374 0.000 1.041 47 V CA 2.056 64.193 62.300 -0.272 0.000 0.995 47 V CB -0.649 31.004 31.823 -0.284 0.000 0.635 47 V HN 0.373 nan 8.190 nan 0.000 0.448 48 F N 0.829 120.414 119.950 -0.608 0.000 2.271 48 F HA -0.231 4.296 4.527 -0.000 0.000 0.302 48 F C 2.533 178.144 175.800 -0.315 0.000 1.063 48 F CA 1.382 59.044 58.000 -0.562 0.000 1.362 48 F CB -0.137 38.401 39.000 -0.770 0.000 1.060 48 F HN -0.000 nan 8.300 nan 0.000 0.521 49 R N 0.300 120.708 120.500 -0.153 0.000 2.094 49 R HA -0.196 4.144 4.340 -0.000 0.000 0.239 49 R C 2.088 178.258 176.300 -0.218 0.000 1.137 49 R CA 2.143 58.172 56.100 -0.118 0.000 0.943 49 R CB -0.992 29.276 30.300 -0.054 0.000 0.850 49 R HN 0.468 nan 8.270 nan 0.000 0.433 50 Q N -1.238 118.407 119.800 -0.258 0.000 2.304 50 Q HA 0.202 4.542 4.340 -0.000 0.000 0.204 50 Q C 2.138 177.889 176.000 -0.415 0.000 0.936 50 Q CA 0.572 56.233 55.803 -0.237 0.000 0.878 50 Q CB 0.046 28.726 28.738 -0.098 0.000 0.983 50 Q HN 0.263 nan 8.270 nan 0.000 0.516 51 A N 1.373 123.814 122.820 -0.630 0.000 1.859 51 A HA -0.231 4.089 4.320 -0.000 0.000 0.217 51 A C 1.369 178.522 177.584 -0.718 0.000 1.198 51 A CA 1.576 53.133 52.037 -0.800 0.000 0.629 51 A CB -0.783 17.685 19.000 -0.887 0.000 0.830 51 A HN 0.362 nan 8.150 nan 0.000 0.446 52 S N -1.735 113.320 115.700 -1.075 0.000 3.236 52 S HA -0.275 4.195 4.470 -0.000 0.000 0.629 52 S C 0.457 174.500 174.600 -0.927 0.000 2.873 52 S CA 2.063 59.378 58.200 -1.475 0.000 3.603 52 S CB -1.613 61.047 63.200 -0.900 0.000 0.287 52 S HN 1.837 nan 8.310 nan 0.000 1.458 53 I N -0.617 119.469 120.570 -0.807 0.000 3.654 53 I HA 0.576 4.746 4.170 -0.000 0.000 0.337 53 I C 0.769 176.688 176.117 -0.330 0.000 1.568 53 I CA -0.009 61.075 61.300 -0.360 0.000 1.115 53 I CB 0.472 38.396 38.000 -0.126 0.000 1.300 53 I HN 0.526 nan 8.210 nan 0.000 0.471 54 H N -0.588 118.470 119.070 -0.019 0.000 2.695 54 H HA 0.402 4.958 4.556 -0.000 0.000 0.267 54 H C 0.199 175.713 175.328 0.310 0.000 0.973 54 H CA 0.281 56.396 56.048 0.112 0.000 1.223 54 H CB 0.069 29.850 29.762 0.032 0.000 1.442 54 H HN 0.481 nan 8.280 nan 0.000 0.478 55 H N -0.072 119.084 119.070 0.142 0.000 2.630 55 H HA 0.474 5.030 4.556 -0.000 0.000 0.343 55 H C -0.377 175.047 175.328 0.160 0.000 1.232 55 H CA -1.092 55.065 56.048 0.182 0.000 1.294 55 H CB 2.403 32.373 29.762 0.346 0.000 1.746 55 H HN -0.179 nan 8.280 nan 0.000 0.593 56 V N 1.891 122.000 119.914 0.325 0.000 2.532 56 V HA 0.169 4.289 4.120 -0.000 0.000 0.295 56 V C -0.196 176.055 176.094 0.261 0.000 1.041 56 V CA -0.259 62.166 62.300 0.209 0.000 0.926 56 V CB 1.198 33.080 31.823 0.097 0.000 0.992 56 V HN 0.360 nan 8.190 nan 0.000 0.457 57 I N 3.912 124.568 120.570 0.144 0.000 3.133 57 I HA 0.678 4.848 4.170 -0.000 0.000 0.311 57 I C -0.275 175.844 176.117 0.004 0.000 1.072 57 I CA -0.577 60.778 61.300 0.091 0.000 1.015 57 I CB 2.047 40.056 38.000 0.015 0.000 1.233 57 I HN 0.266 nan 8.210 nan 0.000 0.473 58 V N 2.951 122.836 119.914 -0.050 0.000 2.925 58 V HA 0.487 4.607 4.120 -0.000 0.000 0.311 58 V C -0.919 175.072 176.094 -0.173 0.000 1.104 58 V CA -0.710 61.532 62.300 -0.096 0.000 0.954 58 V CB 2.290 34.076 31.823 -0.061 0.000 1.022 58 V HN 0.376 nan 8.190 nan 0.000 0.427 59 L N 2.869 123.968 121.223 -0.207 0.000 2.319 59 L HA 0.536 4.876 4.340 -0.000 0.000 0.281 59 L C 0.110 176.839 176.870 -0.234 0.000 1.005 59 L CA -0.305 54.372 54.840 -0.272 0.000 0.828 59 L CB 1.635 43.488 42.059 -0.342 0.000 1.227 59 L HN 0.687 nan 8.230 nan 0.000 0.415 60 E N 5.381 125.435 120.200 -0.244 0.000 2.201 60 E HA 0.197 4.547 4.350 -0.000 0.000 0.272 60 E C -0.400 176.003 176.600 -0.329 0.000 1.228 60 E CA -0.367 55.894 56.400 -0.231 0.000 1.305 60 E CB 0.259 29.849 29.700 -0.183 0.000 1.381 60 E HN 0.463 nan 8.360 nan 0.000 0.475 61 L N -1.940 119.070 121.223 -0.356 0.000 2.439 61 L HA 0.284 4.624 4.340 -0.000 0.000 0.269 61 L C -1.733 174.948 176.870 -0.315 0.000 1.179 61 L CA -1.798 52.766 54.840 -0.461 0.000 0.828 61 L CB -0.033 41.678 42.059 -0.579 0.000 1.106 61 L HN -0.062 nan 8.230 nan 0.000 0.467 62 P HA -0.190 nan 4.420 nan 0.000 0.223 62 P C 0.498 177.768 177.300 -0.049 0.000 1.140 62 P CA 1.414 64.437 63.100 -0.128 0.000 0.783 62 P CB -0.102 31.566 31.700 -0.052 0.000 0.759 63 D N -2.205 118.171 120.400 -0.041 0.000 2.328 63 D HA 0.060 4.700 4.640 -0.000 0.000 0.226 63 D C 1.550 177.844 176.300 -0.010 0.000 1.066 63 D CA 0.552 54.567 54.000 0.025 0.000 0.861 63 D CB -0.881 39.986 40.800 0.112 0.000 0.912 63 D HN 0.202 nan 8.370 nan 0.000 0.521 64 G N -0.104 108.665 108.800 -0.051 0.000 2.347 64 G HA2 -0.375 3.585 3.960 -0.000 0.000 0.247 64 G HA3 -0.375 3.585 3.960 -0.000 0.000 0.247 64 G C 0.479 175.343 174.900 -0.059 0.000 1.037 64 G CA 0.348 45.417 45.100 -0.052 0.000 0.622 64 G HN 0.494 nan 8.290 nan 0.000 0.521 65 Q N 0.243 120.013 119.800 -0.051 0.000 2.858 65 Q HA 0.417 4.757 4.340 -0.000 0.000 0.253 65 Q C -0.092 175.862 176.000 -0.077 0.000 1.191 65 Q CA 1.265 57.039 55.803 -0.048 0.000 1.077 65 Q CB 0.155 28.875 28.738 -0.029 0.000 1.356 65 Q HN 0.411 nan 8.270 nan 0.000 0.576 66 S N 0.208 115.868 115.700 -0.066 0.000 2.562 66 S HA 0.497 4.967 4.470 -0.000 0.000 0.274 66 S C -1.567 172.994 174.600 -0.065 0.000 1.160 66 S CA -0.735 57.418 58.200 -0.078 0.000 0.933 66 S CB 1.016 64.177 63.200 -0.065 0.000 1.100 66 S HN 0.287 nan 8.310 nan 0.000 0.468 67 L N 3.016 124.191 121.223 -0.080 0.000 2.350 67 L HA 0.662 5.002 4.340 -0.000 0.000 0.260 67 L C -2.486 174.345 176.870 -0.066 0.000 1.015 67 L CA -2.212 52.589 54.840 -0.065 0.000 0.821 67 L CB 1.385 43.409 42.059 -0.058 0.000 1.370 67 L HN 0.387 nan 8.230 nan 0.000 0.416 68 P HA 0.136 nan 4.420 nan 0.000 0.256 68 P C -0.405 176.850 177.300 -0.074 0.000 1.689 68 P CA -0.076 62.983 63.100 -0.068 0.000 1.124 68 P CB -0.274 31.375 31.700 -0.085 0.000 1.766 69 T N 1.046 115.583 114.554 -0.030 0.000 2.928 69 T HA 0.670 5.020 4.350 -0.000 0.000 0.284 69 T C -0.120 174.639 174.700 0.098 0.000 1.008 69 T CA -0.892 61.228 62.100 0.033 0.000 1.057 69 T CB 1.486 70.370 68.868 0.027 0.000 1.018 69 T HN 0.204 nan 8.240 nan 0.000 0.493 70 L N 2.439 123.772 121.223 0.184 0.000 2.611 70 L HA 0.308 4.648 4.340 -0.000 0.000 0.263 70 L C -0.616 176.440 176.870 0.309 0.000 0.969 70 L CA -1.111 53.864 54.840 0.225 0.000 0.894 70 L CB 2.182 44.365 42.059 0.208 0.000 1.229 70 L HN 0.574 nan 8.230 nan 0.000 0.416 71 V N 4.205 124.310 119.914 0.318 0.000 2.493 71 V HA 0.055 4.175 4.120 -0.000 0.000 0.292 71 V C 1.174 177.393 176.094 0.208 0.000 1.016 71 V CA 0.209 62.682 62.300 0.288 0.000 1.097 71 V CB 0.778 32.844 31.823 0.405 0.000 0.947 71 V HN 0.672 nan 8.190 nan 0.000 0.479 72 R N 3.060 123.640 120.500 0.133 0.000 2.397 72 R HA 0.303 4.643 4.340 -0.000 0.000 0.241 72 R C 0.239 176.575 176.300 0.061 0.000 0.914 72 R CA 0.134 56.295 56.100 0.102 0.000 1.071 72 R CB 0.522 30.842 30.300 0.033 0.000 1.116 72 R HN 0.833 nan 8.270 nan 0.000 0.524 73 Q N -0.084 119.736 119.800 0.033 0.000 2.518 73 Q HA 0.230 4.570 4.340 -0.000 0.000 0.254 73 Q C -1.966 174.004 176.000 -0.052 0.000 0.962 73 Q CA -0.324 55.484 55.803 0.008 0.000 0.982 73 Q CB 2.309 31.065 28.738 0.030 0.000 1.516 73 Q HN -0.102 nan 8.270 nan 0.000 0.426 74 V N 3.639 123.516 119.914 -0.062 0.000 2.447 74 V HA 0.453 4.573 4.120 -0.000 0.000 0.292 74 V C -0.564 175.484 176.094 -0.077 0.000 1.021 74 V CA -0.984 61.236 62.300 -0.133 0.000 0.850 74 V CB 1.573 33.264 31.823 -0.219 0.000 1.005 74 V HN 0.664 nan 8.190 nan 0.000 0.426 75 N N 5.228 123.892 118.700 -0.060 0.000 2.472 75 N HA 0.627 5.367 4.740 -0.000 0.000 0.277 75 N C -0.881 174.598 175.510 -0.051 0.000 1.081 75 N CA -0.246 52.781 53.050 -0.038 0.000 0.973 75 N CB 2.415 40.890 38.487 -0.019 0.000 1.105 75 N HN 0.535 nan 8.380 nan 0.000 0.470 76 L N 0.749 121.949 121.223 -0.039 0.000 2.346 76 L HA 0.268 4.608 4.340 -0.000 0.000 0.276 76 L C 0.264 177.118 176.870 -0.026 0.000 1.006 76 L CA -1.104 53.715 54.840 -0.035 0.000 0.817 76 L CB 1.622 43.666 42.059 -0.023 0.000 1.272 76 L HN 0.394 nan 8.230 nan 0.000 0.421 77 D N 3.354 123.739 120.400 -0.026 0.000 2.389 77 D HA -0.055 4.585 4.640 -0.000 0.000 0.278 77 D C 1.202 177.493 176.300 -0.016 0.000 1.398 77 D CA 0.166 54.153 54.000 -0.021 0.000 1.090 77 D CB 0.646 41.434 40.800 -0.020 0.000 1.108 77 D HN 0.326 nan 8.370 nan 0.000 0.532 78 K N 2.669 123.059 120.400 -0.016 0.000 2.192 78 K HA -0.258 4.062 4.320 -0.000 0.000 0.214 78 K C 0.796 177.391 176.600 -0.008 0.000 1.046 78 K CA 1.482 57.762 56.287 -0.012 0.000 0.937 78 K CB -0.512 31.980 32.500 -0.013 0.000 0.734 78 K HN 0.656 nan 8.250 nan 0.000 0.473 79 R N 1.065 121.560 120.500 -0.009 0.000 2.265 79 R HA 0.251 4.591 4.340 -0.000 0.000 0.319 79 R C -0.532 175.766 176.300 -0.005 0.000 1.006 79 R CA -0.473 55.623 56.100 -0.006 0.000 0.880 79 R CB 0.983 31.279 30.300 -0.007 0.000 1.077 79 R HN -0.049 nan 8.270 nan 0.000 0.454 80 R N 2.349 122.849 120.500 -0.001 0.000 3.125 80 R HA -0.145 4.195 4.340 -0.000 0.000 0.258 80 R C -0.709 175.592 176.300 0.002 0.000 0.968 80 R CA 1.000 57.101 56.100 0.001 0.000 0.656 80 R CB -1.737 28.563 30.300 -0.000 0.000 1.251 80 R HN 1.045 nan 8.270 nan 0.000 0.428 81 R N 0.343 120.845 120.500 0.004 0.000 4.642 81 R HA -0.143 4.197 4.340 -0.000 0.000 0.146 81 R C 0.171 176.475 176.300 0.007 0.000 0.272 81 R CA 1.081 57.184 56.100 0.006 0.000 0.889 81 R CB -0.015 30.293 30.300 0.013 0.000 0.978 81 R HN 0.456 nan 8.270 nan 0.000 0.252 82 R N 3.570 124.068 120.500 -0.003 0.000 2.604 82 R HA 0.349 4.689 4.340 -0.000 0.000 0.281 82 R C -2.847 173.435 176.300 -0.029 0.000 1.020 82 R CA -2.464 53.631 56.100 -0.008 0.000 0.899 82 R CB 2.208 32.503 30.300 -0.008 0.000 1.205 82 R HN 0.275 nan 8.270 nan 0.000 0.450 83 P HA 0.072 nan 4.420 nan 0.000 0.267 83 P C -0.521 176.712 177.300 -0.111 0.000 1.209 83 P CA 0.184 63.221 63.100 -0.104 0.000 0.763 83 P CB 0.988 32.596 31.700 -0.154 0.000 0.816 84 E N 1.259 121.402 120.200 -0.094 0.000 2.094 84 E HA -0.006 4.344 4.350 -0.000 0.000 0.193 84 E C 0.369 176.938 176.600 -0.052 0.000 0.950 84 E CA 0.504 56.867 56.400 -0.060 0.000 0.842 84 E CB 0.194 29.878 29.700 -0.027 0.000 0.816 84 E HN 0.544 nan 8.360 nan 0.000 0.465 85 H N 0.656 119.621 119.070 -0.174 0.000 2.689 85 H HA 0.337 4.893 4.556 -0.000 0.000 0.346 85 H C -1.336 173.828 175.328 -0.274 0.000 1.037 85 H CA -0.503 55.429 56.048 -0.193 0.000 1.234 85 H CB 1.271 30.959 29.762 -0.123 0.000 1.572 85 H HN -0.145 nan 8.280 nan 0.000 0.524 86 V N 4.604 124.023 119.914 -0.824 0.000 2.539 86 V HA 0.120 4.240 4.120 -0.000 0.000 0.292 86 V C -0.130 175.488 176.094 -0.792 0.000 1.045 86 V CA -0.433 61.377 62.300 -0.817 0.000 0.945 86 V CB 1.591 32.753 31.823 -1.102 0.000 0.993 86 V HN 0.751 nan 8.190 nan 0.000 0.464 87 D N 2.744 122.825 120.400 -0.531 0.000 2.440 87 D HA 0.477 5.117 4.640 -0.000 0.000 0.239 87 D C -0.969 175.163 176.300 -0.280 0.000 1.084 87 D CA -0.047 53.802 54.000 -0.252 0.000 0.843 87 D CB 0.799 41.620 40.800 0.035 0.000 1.097 87 D HN 0.336 nan 8.370 nan 0.000 0.531 88 F N 2.969 122.952 119.950 0.056 0.000 2.405 88 F HA 0.340 4.867 4.527 -0.000 0.000 0.355 88 F C 0.166 175.943 175.800 -0.038 0.000 1.121 88 F CA -1.040 56.989 58.000 0.048 0.000 1.112 88 F CB 0.929 39.965 39.000 0.061 0.000 1.126 88 F HN 0.195 nan 8.300 nan 0.000 0.481 89 F N 4.289 124.237 119.950 -0.004 0.000 2.408 89 F HA 0.589 5.116 4.527 -0.000 0.000 0.344 89 F C -0.608 175.156 175.800 -0.061 0.000 1.112 89 F CA -1.063 56.831 58.000 -0.177 0.000 1.096 89 F CB 0.934 39.869 39.000 -0.108 0.000 1.129 89 F HN 0.021 nan 8.300 nan 0.000 0.486 90 V N 7.189 127.112 119.914 0.014 0.000 2.439 90 V HA 0.250 4.370 4.120 -0.000 0.000 0.282 90 V C 0.095 175.913 176.094 -0.460 0.000 1.039 90 V CA -0.648 61.560 62.300 -0.154 0.000 0.913 90 V CB 1.394 33.216 31.823 -0.002 0.000 0.983 90 V HN 0.616 nan 8.190 nan 0.000 0.460 91 L N 4.098 125.106 121.223 -0.358 0.000 2.357 91 L HA 0.442 4.782 4.340 -0.000 0.000 0.273 91 L C 1.178 177.941 176.870 -0.177 0.000 1.080 91 L CA 0.118 54.746 54.840 -0.353 0.000 0.803 91 L CB 1.779 43.685 42.059 -0.254 0.000 1.174 91 L HN 0.898 nan 8.230 nan 0.000 0.443 92 S N 0.286 115.898 115.700 -0.147 0.000 2.885 92 S HA 0.180 4.650 4.470 -0.000 0.000 0.172 92 S C 0.466 175.043 174.600 -0.039 0.000 0.703 92 S CA 0.521 58.691 58.200 -0.050 0.000 0.820 92 S CB 0.282 63.475 63.200 -0.012 0.000 0.766 92 S HN 0.829 nan 8.310 nan 0.000 0.605 93 D N -0.398 119.982 120.400 -0.033 0.000 1.689 93 D HA 0.043 4.683 4.640 -0.000 0.000 0.643 93 D C -0.096 176.193 176.300 -0.018 0.000 0.804 93 D CA -0.068 53.919 54.000 -0.023 0.000 1.125 93 D CB -0.894 39.903 40.800 -0.006 0.000 1.506 93 D HN 0.480 nan 8.370 nan 0.000 0.499 94 E N 2.760 122.955 120.200 -0.009 0.000 2.468 94 E HA 0.139 4.489 4.350 -0.000 0.000 0.263 94 E C -2.101 174.495 176.600 -0.006 0.000 1.192 94 E CA -0.767 55.633 56.400 -0.001 0.000 1.016 94 E CB 0.022 29.729 29.700 0.010 0.000 0.980 94 E HN 0.167 nan 8.360 nan 0.000 0.467 95 P HA -0.016 nan 4.420 nan 0.000 0.266 95 P C -0.574 176.734 177.300 0.013 0.000 1.419 95 P CA 0.289 63.390 63.100 0.002 0.000 1.112 95 P CB 0.200 31.902 31.700 0.004 0.000 1.438 96 V N 4.218 124.136 119.914 0.006 0.000 2.649 96 V HA 0.097 4.217 4.120 -0.000 0.000 0.292 96 V C 0.690 176.814 176.094 0.051 0.000 1.055 96 V CA -0.324 61.996 62.300 0.033 0.000 1.023 96 V CB 0.767 32.573 31.823 -0.027 0.000 0.992 96 V HN 0.439 nan 8.190 nan 0.000 0.480 97 E N 6.182 126.438 120.200 0.093 0.000 2.313 97 E HA 0.649 4.999 4.350 -0.000 0.000 0.272 97 E C -0.142 176.497 176.600 0.065 0.000 1.038 97 E CA -0.152 56.275 56.400 0.046 0.000 0.863 97 E CB 1.535 31.256 29.700 0.035 0.000 1.060 97 E HN 0.732 nan 8.360 nan 0.000 0.402 98 M N -0.387 119.186 119.600 -0.045 0.000 3.493 98 M HA 0.363 4.843 4.480 -0.000 0.000 0.300 98 M C -1.954 174.225 176.300 -0.201 0.000 1.288 98 M CA -0.823 54.481 55.300 0.008 0.000 0.867 98 M CB 1.294 33.969 32.600 0.125 0.000 1.735 98 M HN 0.325 nan 8.290 nan 0.000 0.518 99 Y N 0.722 121.110 120.300 0.147 0.000 2.334 99 Y HA 0.652 5.202 4.550 -0.000 0.000 0.336 99 Y C -0.679 175.349 175.900 0.213 0.000 0.960 99 Y CA -0.724 57.478 58.100 0.170 0.000 1.164 99 Y CB 1.977 40.562 38.460 0.209 0.000 1.155 99 Y HN 0.428 nan 8.280 nan 0.000 0.478 100 V N 6.526 126.547 119.914 0.178 0.000 2.350 100 V HA 0.334 4.454 4.120 -0.000 0.000 0.276 100 V C -1.925 174.164 176.094 -0.008 0.000 1.028 100 V CA -2.219 60.140 62.300 0.099 0.000 0.860 100 V CB 0.967 32.809 31.823 0.032 0.000 0.990 100 V HN 0.586 nan 8.190 nan 0.000 0.453 101 P HA 0.160 nan 4.420 nan 0.000 0.273 101 P C -0.866 176.330 177.300 -0.173 0.000 1.258 101 P CA 0.029 62.973 63.100 -0.261 0.000 0.802 101 P CB 1.090 32.580 31.700 -0.351 0.000 1.040 102 L N -1.120 119.948 121.223 -0.258 0.000 2.376 102 L HA 0.576 4.916 4.340 -0.000 0.000 0.258 102 L C 0.477 177.109 176.870 -0.397 0.000 1.013 102 L CA -0.891 53.752 54.840 -0.329 0.000 0.822 102 L CB 2.381 44.146 42.059 -0.489 0.000 1.388 102 L HN 0.268 nan 8.230 nan 0.000 0.413 103 R N 0.984 121.299 120.500 -0.308 0.000 2.435 103 R HA 0.431 4.771 4.340 -0.000 0.000 0.308 103 R C -1.527 174.695 176.300 -0.130 0.000 0.975 103 R CA -0.579 55.411 56.100 -0.183 0.000 0.867 103 R CB 1.181 31.519 30.300 0.063 0.000 1.171 103 R HN 0.309 nan 8.270 nan 0.000 0.470 104 F N 3.582 123.555 119.950 0.039 0.000 2.567 104 F HA 0.132 4.659 4.527 -0.000 0.000 0.352 104 F C 0.614 176.432 175.800 0.031 0.000 1.229 104 F CA -0.621 57.396 58.000 0.028 0.000 1.228 104 F CB 0.513 39.528 39.000 0.024 0.000 1.568 104 F HN 0.093 nan 8.300 nan 0.000 0.634 105 V N 3.021 123.045 119.914 0.184 0.000 2.583 105 V HA 0.784 4.904 4.120 -0.000 0.000 0.287 105 V C 0.392 176.545 176.094 0.099 0.000 1.051 105 V CA 0.484 62.857 62.300 0.121 0.000 1.010 105 V CB 0.624 32.502 31.823 0.091 0.000 0.988 105 V HN 0.944 nan 8.190 nan 0.000 0.478 106 G N 4.164 113.010 108.800 0.077 0.000 2.663 106 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.686 106 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.686 106 G C -0.375 174.553 174.900 0.048 0.000 1.246 106 G CA -0.352 44.781 45.100 0.055 0.000 0.795 106 G HN 1.093 nan 8.290 nan 0.000 0.627 107 T N 4.696 119.269 114.554 0.032 0.000 2.747 107 T HA 0.558 4.908 4.350 -0.000 0.000 0.301 107 T C -1.291 173.417 174.700 0.013 0.000 0.952 107 T CA -0.288 61.825 62.100 0.022 0.000 0.983 107 T CB 1.303 70.182 68.868 0.018 0.000 0.930 107 T HN 0.665 nan 8.240 nan 0.000 0.494 108 P HA 0.128 nan 4.420 nan 0.000 0.269 108 P C 0.813 178.109 177.300 -0.006 0.000 1.217 108 P CA -0.242 62.855 63.100 -0.006 0.000 0.783 108 P CB 0.737 32.422 31.700 -0.026 0.000 0.898 109 A N 3.034 125.850 122.820 -0.006 0.000 1.851 109 A HA -0.137 4.183 4.320 -0.000 0.000 0.216 109 A C 2.402 179.981 177.584 -0.008 0.000 1.195 109 A CA 2.446 54.481 52.037 -0.005 0.000 0.622 109 A CB -1.980 17.018 19.000 -0.004 0.000 0.831 109 A HN 0.654 nan 8.150 nan 0.000 0.444 110 G N -0.352 108.441 108.800 -0.013 0.000 2.681 110 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.220 110 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.220 110 G C 0.843 175.736 174.900 -0.012 0.000 1.210 110 G CA 1.253 46.344 45.100 -0.015 0.000 0.783 110 G HN 0.650 nan 8.290 nan 0.000 0.609 111 V N 1.616 121.522 119.914 -0.013 0.000 2.415 111 V HA 0.288 4.408 4.120 -0.000 0.000 0.252 111 V C 1.214 177.306 176.094 -0.004 0.000 1.043 111 V CA 1.304 63.599 62.300 -0.009 0.000 1.149 111 V CB 0.053 31.870 31.823 -0.008 0.000 1.143 111 V HN 0.590 nan 8.190 nan 0.000 0.478 112 R N 3.056 123.554 120.500 -0.003 0.000 1.620 112 R HA 0.010 4.350 4.340 -0.000 0.000 0.033 112 R C 1.277 177.576 176.300 -0.002 0.000 0.788 112 R CA 0.889 56.988 56.100 -0.001 0.000 3.210 112 R CB -0.679 29.621 30.300 0.000 0.000 0.770 112 R HN 0.546 nan 8.270 nan 0.000 0.569 113 A N 0.348 123.166 122.820 -0.003 0.000 2.238 113 A HA 0.471 4.791 4.320 -0.000 0.000 0.210 113 A C 1.117 178.698 177.584 -0.004 0.000 1.179 113 A CA 1.314 53.349 52.037 -0.004 0.000 0.827 113 A CB 0.178 19.175 19.000 -0.005 0.000 0.856 113 A HN 0.868 nan 8.150 nan 0.000 0.488 114 G N -1.706 107.091 108.800 -0.004 0.000 2.145 114 G HA2 0.104 4.064 3.960 -0.000 0.000 0.176 114 G HA3 0.104 4.064 3.960 -0.000 0.000 0.176 114 G C 0.546 175.442 174.900 -0.007 0.000 1.013 114 G CA 0.145 45.242 45.100 -0.004 0.000 0.689 114 G HN 1.184 nan 8.290 nan 0.000 0.506 115 G N -1.609 107.185 108.800 -0.010 0.000 2.583 115 G HA2 0.832 4.792 3.960 -0.000 0.000 0.280 115 G HA3 0.832 4.792 3.960 -0.000 0.000 0.280 115 G C -0.620 174.270 174.900 -0.017 0.000 1.376 115 G CA -0.198 44.893 45.100 -0.014 0.000 1.043 115 G HN 1.077 nan 8.290 nan 0.000 0.538 116 V N -0.197 119.703 119.914 -0.024 0.000 2.888 116 V HA 0.351 4.471 4.120 -0.000 0.000 0.309 116 V C -1.006 175.061 176.094 -0.046 0.000 1.114 116 V CA -0.695 61.588 62.300 -0.027 0.000 0.940 116 V CB 1.937 33.748 31.823 -0.020 0.000 1.021 116 V HN 0.692 nan 8.190 nan 0.000 0.426 117 L N 3.683 124.873 121.223 -0.056 0.000 2.290 117 L HA 0.502 4.842 4.340 -0.000 0.000 0.284 117 L C -0.043 176.767 176.870 -0.100 0.000 1.078 117 L CA 0.572 55.350 54.840 -0.104 0.000 0.815 117 L CB 1.019 43.004 42.059 -0.123 0.000 1.162 117 L HN 0.837 nan 8.230 nan 0.000 0.435 118 Q N 3.793 123.517 119.800 -0.126 0.000 2.394 118 Q HA 0.205 4.545 4.340 -0.000 0.000 0.259 118 Q C -0.145 175.788 176.000 -0.113 0.000 1.021 118 Q CA -0.414 55.338 55.803 -0.085 0.000 0.805 118 Q CB 0.868 29.570 28.738 -0.059 0.000 1.226 118 Q HN 0.748 nan 8.270 nan 0.000 0.476 119 E N 5.351 125.529 120.200 -0.036 0.000 3.400 119 E HA -0.095 4.255 4.350 -0.000 0.000 0.290 119 E C 0.534 177.222 176.600 0.145 0.000 1.464 119 E CA -0.110 56.356 56.400 0.109 0.000 1.555 119 E CB -0.242 29.612 29.700 0.257 0.000 1.262 119 E HN 0.686 nan 8.360 nan 0.000 0.452 120 I N 0.460 121.069 120.570 0.065 0.000 2.848 120 I HA -0.275 3.895 4.170 -0.000 0.000 0.271 120 I C 0.916 177.151 176.117 0.197 0.000 1.248 120 I CA 1.701 63.051 61.300 0.083 0.000 1.442 120 I CB -1.523 36.498 38.000 0.034 0.000 1.110 120 I HN 0.634 nan 8.210 nan 0.000 0.479 121 H N -0.092 119.074 119.070 0.159 0.000 4.667 121 H HA 0.069 4.625 4.556 -0.000 0.000 0.414 121 H C 0.693 176.141 175.328 0.200 0.000 1.249 121 H CA -0.321 55.824 56.048 0.161 0.000 1.337 121 H CB 0.059 29.906 29.762 0.141 0.000 3.472 121 H HN 0.246 nan 8.280 nan 0.000 0.552 122 R N 0.724 121.435 120.500 0.351 0.000 4.792 122 R HA 0.024 4.364 4.340 -0.000 0.000 0.186 122 R C -0.970 175.342 176.300 0.020 0.000 2.341 122 R CA 0.774 56.955 56.100 0.135 0.000 1.881 122 R CB -0.608 29.757 30.300 0.107 0.000 1.203 122 R HN 0.212 nan 8.270 nan 0.000 0.732 123 D N 0.484 120.923 120.400 0.066 0.000 2.521 123 D HA 0.269 4.909 4.640 -0.000 0.000 0.195 123 D C -1.276 175.057 176.300 0.055 0.000 1.286 123 D CA -0.436 53.614 54.000 0.083 0.000 0.854 123 D CB 1.035 41.963 40.800 0.214 0.000 1.723 123 D HN 0.254 nan 8.370 nan 0.000 0.550 124 I N 2.735 123.309 120.570 0.008 0.000 2.474 124 I HA 0.408 4.578 4.170 -0.000 0.000 0.294 124 I C -0.348 175.725 176.117 -0.073 0.000 1.005 124 I CA -1.282 59.972 61.300 -0.077 0.000 1.113 124 I CB 1.734 39.649 38.000 -0.141 0.000 1.289 124 I HN 0.324 nan 8.210 nan 0.000 0.436 125 L N 8.450 129.548 121.223 -0.209 0.000 2.397 125 L HA 0.604 4.944 4.340 -0.000 0.000 0.271 125 L C -0.229 176.489 176.870 -0.253 0.000 1.148 125 L CA 0.301 54.819 54.840 -0.536 0.000 0.825 125 L CB 1.125 42.813 42.059 -0.619 0.000 1.117 125 L HN 0.508 nan 8.230 nan 0.000 0.456 126 V N 1.679 121.459 119.914 -0.223 0.000 3.226 126 V HA 0.730 4.850 4.120 -0.000 0.000 0.304 126 V C -1.425 174.622 176.094 -0.080 0.000 1.336 126 V CA -0.989 61.244 62.300 -0.112 0.000 1.066 126 V CB 1.951 33.730 31.823 -0.074 0.000 1.087 126 V HN 0.912 nan 8.190 nan 0.000 0.451 127 K N 1.025 121.399 120.400 -0.044 0.000 2.426 127 K HA 0.897 5.217 4.320 -0.000 0.000 0.254 127 K C -1.502 175.088 176.600 -0.016 0.000 0.936 127 K CA -0.901 55.374 56.287 -0.021 0.000 0.801 127 K CB 2.308 34.801 32.500 -0.012 0.000 1.139 127 K HN 1.623 nan 8.250 nan 0.000 0.424 128 V N 2.368 122.276 119.914 -0.009 0.000 2.854 128 V HA 0.124 4.244 4.120 -0.000 0.000 0.274 128 V C -0.764 175.324 176.094 -0.010 0.000 1.423 128 V CA -0.187 62.107 62.300 -0.010 0.000 0.925 128 V CB 1.446 33.261 31.823 -0.013 0.000 1.116 128 V HN 1.086 nan 8.190 nan 0.000 0.459 129 S N 6.219 121.912 115.700 -0.013 0.000 2.536 129 S HA 0.016 4.486 4.470 -0.000 0.000 0.294 129 S C -1.578 173.009 174.600 -0.022 0.000 1.289 129 S CA 0.665 58.854 58.200 -0.019 0.000 1.035 129 S CB -0.015 63.175 63.200 -0.016 0.000 0.783 129 S HN 0.731 nan 8.310 nan 0.000 0.497 130 P HA -0.110 nan 4.420 nan 0.000 0.224 130 P C 1.108 178.391 177.300 -0.027 0.000 1.142 130 P CA 1.160 64.239 63.100 -0.034 0.000 0.778 130 P CB 0.035 31.706 31.700 -0.047 0.000 0.764 131 R N -0.517 119.968 120.500 -0.024 0.000 2.051 131 R HA 0.038 4.378 4.340 -0.000 0.000 0.225 131 R C 0.726 177.013 176.300 -0.022 0.000 1.155 131 R CA 0.912 56.998 56.100 -0.023 0.000 0.945 131 R CB -0.843 29.445 30.300 -0.020 0.000 0.840 131 R HN 0.180 nan 8.270 nan 0.000 0.432 132 N N 2.318 121.007 118.700 -0.019 0.000 2.895 132 N HA 0.065 4.805 4.740 -0.000 0.000 0.277 132 N C -0.732 174.770 175.510 -0.014 0.000 1.185 132 N CA 0.323 53.362 53.050 -0.018 0.000 1.106 132 N CB 0.547 39.023 38.487 -0.018 0.000 1.422 132 N HN 0.128 nan 8.380 nan 0.000 0.521 133 I N 3.319 123.881 120.570 -0.014 0.000 2.313 133 I HA 0.203 4.373 4.170 -0.000 0.000 0.286 133 I C -1.159 174.955 176.117 -0.005 0.000 1.091 133 I CA -1.919 59.379 61.300 -0.003 0.000 1.216 133 I CB -0.195 37.803 38.000 -0.005 0.000 1.434 133 I HN 0.102 nan 8.210 nan 0.000 0.487 134 P HA 0.199 nan 4.420 nan 0.000 0.302 134 P C -0.000 177.322 177.300 0.037 0.000 1.301 134 P CA 0.271 63.377 63.100 0.010 0.000 0.770 134 P CB 1.556 33.252 31.700 -0.007 0.000 1.458 135 E N -1.884 118.370 120.200 0.090 0.000 2.231 135 E HA 0.133 4.483 4.350 -0.000 0.000 0.117 135 E C 0.047 176.799 176.600 0.254 0.000 1.448 135 E CA -0.517 55.994 56.400 0.186 0.000 0.904 135 E CB -0.264 29.582 29.700 0.244 0.000 2.047 135 E HN 0.481 nan 8.360 nan 0.000 0.573 136 F N 2.640 122.567 119.950 -0.039 0.000 2.411 136 F HA 0.107 4.634 4.527 -0.000 0.000 0.305 136 F C 0.306 176.065 175.800 -0.068 0.000 1.244 136 F CA -0.700 57.263 58.000 -0.063 0.000 0.927 136 F CB -0.475 38.491 39.000 -0.057 0.000 1.229 136 F HN 0.030 nan 8.300 nan 0.000 0.612 137 I N 2.911 123.408 120.570 -0.120 0.000 2.813 137 I HA -0.027 4.143 4.170 -0.000 0.000 0.287 137 I C 0.771 176.763 176.117 -0.207 0.000 1.196 137 I CA -0.415 60.769 61.300 -0.194 0.000 1.421 137 I CB 0.165 38.095 38.000 -0.118 0.000 1.365 137 I HN 0.630 nan 8.210 nan 0.000 0.591 138 E N 4.182 124.255 120.200 -0.211 0.000 2.242 138 E HA 0.525 4.875 4.350 -0.000 0.000 0.275 138 E C -1.082 175.489 176.600 -0.048 0.000 1.002 138 E CA -0.701 55.614 56.400 -0.141 0.000 0.841 138 E CB 2.288 31.888 29.700 -0.167 0.000 1.109 138 E HN 0.266 nan 8.360 nan 0.000 0.394 139 V N 1.528 121.452 119.914 0.017 0.000 2.531 139 V HA 0.097 4.217 4.120 -0.000 0.000 0.301 139 V C -0.592 175.563 176.094 0.102 0.000 1.034 139 V CA -0.937 61.425 62.300 0.104 0.000 0.865 139 V CB 1.647 33.639 31.823 0.282 0.000 0.995 139 V HN 0.577 nan 8.190 nan 0.000 0.424 140 D N 2.672 123.117 120.400 0.075 0.000 2.941 140 D HA 0.107 4.747 4.640 -0.000 0.000 0.236 140 D C 0.314 176.649 176.300 0.059 0.000 1.147 140 D CA 0.263 54.295 54.000 0.054 0.000 0.975 140 D CB 0.045 40.866 40.800 0.035 0.000 1.162 140 D HN 0.338 nan 8.370 nan 0.000 0.444 141 V N 1.598 121.562 119.914 0.083 0.000 2.149 141 V HA 0.089 4.209 4.120 -0.000 0.000 0.245 141 V C 1.165 177.283 176.094 0.041 0.000 1.349 141 V CA 0.316 62.651 62.300 0.058 0.000 1.289 141 V CB -0.216 31.660 31.823 0.088 0.000 1.401 141 V HN 0.438 nan 8.190 nan 0.000 0.501 142 S N 1.315 117.031 115.700 0.026 0.000 2.917 142 S HA 0.195 4.665 4.470 -0.000 0.000 0.269 142 S C 1.261 175.868 174.600 0.011 0.000 1.072 142 S CA 0.488 58.700 58.200 0.020 0.000 0.967 142 S CB 0.565 63.779 63.200 0.023 0.000 0.906 142 S HN 0.631 nan 8.310 nan 0.000 0.463 143 G N 2.448 111.254 108.800 0.010 0.000 4.699 143 G HA2 0.555 4.515 3.960 -0.000 0.000 0.308 143 G HA3 0.555 4.515 3.960 -0.000 0.000 0.308 143 G C -0.566 174.334 174.900 0.001 0.000 1.399 143 G CA -0.267 44.837 45.100 0.006 0.000 1.221 143 G HN 0.281 nan 8.290 nan 0.000 0.596 144 L N 1.195 122.414 121.223 -0.006 0.000 2.277 144 L HA 0.432 4.772 4.340 -0.000 0.000 0.284 144 L C -0.178 176.681 176.870 -0.017 0.000 1.028 144 L CA -0.653 54.177 54.840 -0.017 0.000 0.835 144 L CB 1.061 43.098 42.059 -0.036 0.000 1.215 144 L HN 0.336 nan 8.230 nan 0.000 0.425 145 E N 3.572 123.764 120.200 -0.013 0.000 2.174 145 E HA 0.276 4.626 4.350 -0.000 0.000 0.282 145 E C 0.381 176.970 176.600 -0.018 0.000 0.992 145 E CA -0.652 55.741 56.400 -0.012 0.000 0.803 145 E CB 1.018 30.714 29.700 -0.006 0.000 1.090 145 E HN 0.472 nan 8.360 nan 0.000 0.396 146 I N 3.015 123.573 120.570 -0.019 0.000 3.352 146 I HA 0.168 4.338 4.170 -0.000 0.000 0.289 146 I C 0.608 176.713 176.117 -0.020 0.000 1.203 146 I CA 0.591 61.878 61.300 -0.022 0.000 1.454 146 I CB -1.227 36.762 38.000 -0.019 0.000 1.519 146 I HN 0.625 nan 8.210 nan 0.000 0.628 147 G N 4.974 113.759 108.800 -0.025 0.000 2.366 147 G HA2 -0.003 3.957 3.960 -0.000 0.000 0.190 147 G HA3 -0.003 3.957 3.960 -0.000 0.000 0.190 147 G C -1.053 173.833 174.900 -0.023 0.000 1.299 147 G CA -0.346 44.741 45.100 -0.021 0.000 1.056 147 G HN 1.036 nan 8.290 nan 0.000 0.468 148 D N 0.031 120.424 120.400 -0.012 0.000 3.184 148 D HA 0.314 4.954 4.640 -0.000 0.000 0.193 148 D C 0.234 176.529 176.300 -0.009 0.000 1.050 148 D CA 1.381 55.379 54.000 -0.002 0.000 0.735 148 D CB 0.473 41.282 40.800 0.014 0.000 1.142 148 D HN 0.727 nan 8.370 nan 0.000 0.515 149 S N 0.765 116.457 115.700 -0.014 0.000 2.740 149 S HA 0.721 5.191 4.470 -0.000 0.000 0.300 149 S C -0.874 173.772 174.600 0.076 0.000 1.147 149 S CA -1.136 57.048 58.200 -0.026 0.000 0.871 149 S CB 0.607 63.740 63.200 -0.111 0.000 1.173 149 S HN 0.667 nan 8.310 nan 0.000 0.510 150 L N 0.921 122.202 121.223 0.097 0.000 2.325 150 L HA 0.757 5.097 4.340 -0.000 0.000 0.278 150 L C 0.074 177.143 176.870 0.332 0.000 1.023 150 L CA -0.647 54.346 54.840 0.255 0.000 0.811 150 L CB 1.195 43.327 42.059 0.121 0.000 1.249 150 L HN 1.006 nan 8.230 nan 0.000 0.431 151 H N 2.011 121.099 119.070 0.031 0.000 4.628 151 H HA 0.494 5.050 4.556 -0.000 0.000 0.104 151 H C 1.329 176.680 175.328 0.039 0.000 1.244 151 H CA -0.331 55.744 56.048 0.045 0.000 0.821 151 H CB -0.290 29.500 29.762 0.047 0.000 1.330 151 H HN 0.772 nan 8.280 nan 0.000 0.172 152 A N 1.133 123.992 122.820 0.066 0.000 2.819 152 A HA -0.287 4.033 4.320 -0.000 0.000 1.025 152 A C 1.720 179.310 177.584 0.010 0.000 1.941 152 A CA 1.499 53.531 52.037 -0.008 0.000 3.431 152 A CB -1.188 17.752 19.000 -0.100 0.000 1.714 152 A HN 0.554 nan 8.150 nan 0.000 1.040 153 S N -0.231 115.461 115.700 -0.012 0.000 2.803 153 S HA 0.081 4.551 4.470 -0.000 0.000 0.228 153 S C 0.032 174.626 174.600 -0.009 0.000 0.953 153 S CA 0.558 58.751 58.200 -0.011 0.000 0.983 153 S CB -1.114 62.075 63.200 -0.018 0.000 0.784 153 S HN 0.461 nan 8.310 nan 0.000 0.498 154 D N 2.390 122.790 120.400 0.000 0.000 2.488 154 D HA 0.137 4.777 4.640 -0.000 0.000 0.260 154 D C 0.321 176.628 176.300 0.013 0.000 1.273 154 D CA 0.341 54.345 54.000 0.007 0.000 0.912 154 D CB -0.488 40.326 40.800 0.022 0.000 0.982 154 D HN 0.605 nan 8.370 nan 0.000 0.492 155 L N -3.525 117.698 121.223 0.000 0.000 2.376 155 L HA 0.531 4.871 4.340 -0.000 0.000 0.258 155 L C -0.110 176.742 176.870 -0.029 0.000 1.013 155 L CA -1.484 53.351 54.840 -0.009 0.000 0.822 155 L CB 2.062 44.117 42.059 -0.007 0.000 1.388 155 L HN -0.404 nan 8.230 nan 0.000 0.413 156 K N 2.836 123.210 120.400 -0.044 0.000 2.363 156 K HA 0.411 4.731 4.320 -0.000 0.000 0.289 156 K C -0.886 175.671 176.600 -0.070 0.000 1.063 156 K CA -0.398 55.853 56.287 -0.059 0.000 0.967 156 K CB 0.173 32.627 32.500 -0.077 0.000 0.987 156 K HN 0.693 nan 8.250 nan 0.000 0.473 157 L N 3.559 124.748 121.223 -0.057 0.000 2.294 157 L HA 0.589 4.929 4.340 -0.000 0.000 0.283 157 L C -2.333 174.506 176.870 -0.053 0.000 1.015 157 L CA -2.400 52.407 54.840 -0.055 0.000 0.831 157 L CB 0.835 42.869 42.059 -0.042 0.000 1.217 157 L HN 0.423 nan 8.230 nan 0.000 0.420 158 P HA 0.068 nan 4.420 nan 0.000 0.269 158 P C -2.407 174.870 177.300 -0.038 0.000 1.200 158 P CA -0.393 62.676 63.100 -0.051 0.000 0.779 158 P CB -0.243 31.426 31.700 -0.052 0.000 0.841 159 P HA 0.188 nan 4.420 nan 0.000 0.264 159 P C 0.507 177.793 177.300 -0.023 0.000 1.537 159 P CA 0.870 63.954 63.100 -0.026 0.000 1.189 159 P CB -0.368 31.318 31.700 -0.024 0.000 1.687 160 G N 1.023 109.809 108.800 -0.022 0.000 2.456 160 G HA2 -0.054 3.906 3.960 -0.000 0.000 0.208 160 G HA3 -0.054 3.906 3.960 -0.000 0.000 0.208 160 G C -0.438 174.450 174.900 -0.020 0.000 1.004 160 G CA -0.504 44.585 45.100 -0.019 0.000 0.791 160 G HN 0.372 nan 8.290 nan 0.000 0.537 161 V N 2.276 122.176 119.914 -0.024 0.000 2.531 161 V HA 0.688 4.808 4.120 -0.000 0.000 0.301 161 V C -0.790 175.288 176.094 -0.027 0.000 1.034 161 V CA -0.905 61.379 62.300 -0.026 0.000 0.865 161 V CB 1.883 33.687 31.823 -0.031 0.000 0.995 161 V HN 0.417 nan 8.190 nan 0.000 0.424 162 E N 6.186 126.371 120.200 -0.025 0.000 2.220 162 E HA 0.351 4.701 4.350 -0.000 0.000 0.256 162 E C -0.334 176.249 176.600 -0.029 0.000 0.881 162 E CA -0.831 55.555 56.400 -0.024 0.000 0.766 162 E CB 2.061 31.751 29.700 -0.017 0.000 1.187 162 E HN 0.751 nan 8.360 nan 0.000 0.419 163 L N 0.368 121.572 121.223 -0.033 0.000 2.640 163 L HA 0.260 4.600 4.340 -0.000 0.000 0.280 163 L C 0.268 177.117 176.870 -0.036 0.000 1.229 163 L CA -0.086 54.729 54.840 -0.042 0.000 0.919 163 L CB 0.090 42.127 42.059 -0.038 0.000 1.168 163 L HN 0.570 nan 8.230 nan 0.000 0.496 164 A N 4.635 127.424 122.820 -0.053 0.000 3.168 164 A HA 0.551 4.871 4.320 -0.000 0.000 0.260 164 A C 0.673 178.241 177.584 -0.027 0.000 1.598 164 A CA -0.364 51.649 52.037 -0.040 0.000 1.285 164 A CB -0.031 18.936 19.000 -0.055 0.000 1.149 164 A HN 0.774 nan 8.150 nan 0.000 0.630 165 V N -0.404 119.509 119.914 -0.002 0.000 5.036 165 V HA 0.145 4.265 4.120 -0.000 0.000 0.136 165 V C 1.661 177.781 176.094 0.043 0.000 1.061 165 V CA 1.034 63.354 62.300 0.034 0.000 1.300 165 V CB 0.393 32.242 31.823 0.044 0.000 1.903 165 V HN 0.679 nan 8.190 nan 0.000 0.543 166 S N 0.393 116.117 115.700 0.041 0.000 3.799 166 S HA 0.385 4.855 4.470 -0.000 0.000 0.170 166 S C -2.269 172.343 174.600 0.020 0.000 0.840 166 S CA 0.014 58.237 58.200 0.039 0.000 1.025 166 S CB -1.269 61.967 63.200 0.060 0.000 1.455 166 S HN 0.557 nan 8.310 nan 0.000 0.804 167 P HA 0.717 nan 4.420 nan 0.000 0.292 167 P C -0.603 176.711 177.300 0.023 0.000 1.287 167 P CA 0.151 63.263 63.100 0.021 0.000 0.800 167 P CB 2.143 33.840 31.700 -0.004 0.000 0.945 168 E N 1.140 121.384 120.200 0.072 0.000 2.321 168 E HA -0.033 4.317 4.350 -0.000 0.000 0.256 168 E C -0.174 176.555 176.600 0.215 0.000 1.101 168 E CA -0.019 56.446 56.400 0.108 0.000 1.790 168 E CB -0.738 29.012 29.700 0.083 0.000 3.331 168 E HN 0.534 nan 8.360 nan 0.000 1.027 169 E N 1.974 122.279 120.200 0.174 0.000 2.924 169 E HA -0.034 4.316 4.350 -0.000 0.000 0.236 169 E C -0.818 175.921 176.600 0.230 0.000 1.028 169 E CA 0.692 57.209 56.400 0.194 0.000 0.952 169 E CB 0.044 29.884 29.700 0.234 0.000 0.918 169 E HN 0.071 nan 8.360 nan 0.000 0.536 170 T N 6.940 121.583 114.554 0.149 0.000 2.640 170 T HA -0.091 4.259 4.350 -0.000 0.000 0.252 170 T C 1.341 176.114 174.700 0.121 0.000 1.038 170 T CA 0.038 62.146 62.100 0.013 0.000 1.307 170 T CB -0.154 68.594 68.868 -0.200 0.000 1.014 170 T HN 0.580 nan 8.240 nan 0.000 0.523 171 I N 3.204 123.884 120.570 0.182 0.000 2.145 171 I HA -0.093 4.077 4.170 -0.000 0.000 0.244 171 I C 1.005 177.232 176.117 0.184 0.000 1.075 171 I CA 1.763 63.180 61.300 0.194 0.000 1.332 171 I CB -0.293 37.803 38.000 0.161 0.000 1.033 171 I HN 0.788 nan 8.210 nan 0.000 0.410 172 A N -1.589 121.269 122.820 0.064 0.000 2.540 172 A HA 0.894 5.214 4.320 -0.000 0.000 0.291 172 A C -1.320 176.196 177.584 -0.114 0.000 1.083 172 A CA -0.149 51.860 52.037 -0.046 0.000 0.650 172 A CB 0.288 19.160 19.000 -0.213 0.000 1.292 172 A HN 0.920 nan 8.150 nan 0.000 0.435 173 A N -0.972 121.754 122.820 -0.156 0.000 2.566 173 A HA 0.716 5.036 4.320 -0.000 0.000 0.290 173 A C -1.786 175.720 177.584 -0.130 0.000 1.071 173 A CA -0.190 51.767 52.037 -0.132 0.000 0.658 173 A CB 0.763 19.699 19.000 -0.106 0.000 1.285 173 A HN 1.848 nan 8.150 nan 0.000 0.427 174 V N 0.786 120.641 119.914 -0.099 0.000 2.588 174 V HA 0.715 4.835 4.120 -0.000 0.000 0.304 174 V C -0.236 175.824 176.094 -0.056 0.000 1.042 174 V CA -0.312 61.940 62.300 -0.080 0.000 0.877 174 V CB 1.347 33.126 31.823 -0.074 0.000 0.996 174 V HN 1.352 nan 8.190 nan 0.000 0.425 175 V N 2.628 122.515 119.914 -0.046 0.000 3.167 175 V HA 0.738 4.858 4.120 -0.000 0.000 0.310 175 V C -2.637 173.441 176.094 -0.026 0.000 1.207 175 V CA -2.564 59.715 62.300 -0.034 0.000 1.059 175 V CB 1.843 33.646 31.823 -0.033 0.000 1.079 175 V HN 0.654 nan 8.190 nan 0.000 0.446 176 P HA 0.172 nan 4.420 nan 0.000 0.269 176 P C -2.610 174.681 177.300 -0.014 0.000 1.205 176 P CA 0.016 63.107 63.100 -0.015 0.000 0.780 176 P CB -0.529 31.163 31.700 -0.013 0.000 0.858 177 P HA 0.333 nan 4.420 nan 0.000 0.283 177 P C -0.743 176.553 177.300 -0.007 0.000 1.278 177 P CA -0.501 62.594 63.100 -0.009 0.000 0.834 177 P CB 0.908 32.604 31.700 -0.007 0.000 1.150 178 E N 0.547 120.744 120.200 -0.005 0.000 2.052 178 E HA 0.176 4.526 4.350 -0.000 0.000 0.283 178 E C -0.748 175.850 176.600 -0.003 0.000 1.071 178 E CA 0.178 56.575 56.400 -0.004 0.000 0.851 178 E CB -0.257 29.441 29.700 -0.003 0.000 1.066 178 E HN 0.190 nan 8.360 nan 0.000 0.396 179 D N 3.336 123.734 120.400 -0.003 0.000 2.308 179 D HA 0.098 4.738 4.640 -0.000 0.000 0.242 179 D C 0.635 176.934 176.300 -0.002 0.000 1.059 179 D CA -0.423 53.575 54.000 -0.002 0.000 0.830 179 D CB 1.945 42.744 40.800 -0.003 0.000 1.161 179 D HN 0.237 nan 8.370 nan 0.000 0.494 180 V N 3.333 123.246 119.914 -0.001 0.000 3.186 180 V HA -0.147 3.973 4.120 -0.000 0.000 0.270 180 V C 1.503 177.596 176.094 -0.001 0.000 1.149 180 V CA 1.229 63.528 62.300 -0.001 0.000 1.160 180 V CB -0.356 31.467 31.823 -0.000 0.000 0.758 180 V HN 0.485 nan 8.190 nan 0.000 0.516 181 E N 0.840 121.039 120.200 -0.001 0.000 2.335 181 E HA 0.066 4.416 4.350 -0.000 0.000 0.191 181 E C 0.256 176.856 176.600 -0.001 0.000 1.150 181 E CA 0.204 56.603 56.400 -0.001 0.000 1.001 181 E CB -0.225 29.474 29.700 -0.001 0.000 1.127 181 E HN 0.598 nan 8.360 nan 0.000 0.462 182 K N 0.658 121.058 120.400 -0.002 0.000 2.376 182 K HA 0.550 4.870 4.320 -0.000 0.000 0.257 182 K C -0.454 176.145 176.600 -0.001 0.000 0.939 182 K CA -0.576 55.710 56.287 -0.002 0.000 0.809 182 K CB 2.263 34.762 32.500 -0.002 0.000 1.121 182 K HN -0.052 nan 8.250 nan 0.000 0.425 183 L N 2.441 123.664 121.223 -0.001 0.000 2.752 183 L HA 0.428 4.768 4.340 -0.000 0.000 0.257 183 L C -1.320 175.549 176.870 -0.001 0.000 0.968 183 L CA -0.138 54.702 54.840 -0.001 0.000 0.953 183 L CB 1.162 43.221 42.059 -0.001 0.000 1.286 183 L HN 0.909 nan 8.230 nan 0.000 0.443 184 A N 2.544 125.363 122.820 -0.001 0.000 3.944 184 A HA 0.717 5.037 4.320 -0.000 0.000 0.151 184 A C 0.817 178.400 177.584 -0.001 0.000 1.301 184 A CA 0.800 52.836 52.037 -0.001 0.000 1.020 184 A CB 0.883 19.882 19.000 -0.001 0.000 1.627 184 A HN 0.931 nan 8.150 nan 0.000 0.661 185 E N -2.217 117.983 120.200 -0.001 0.000 4.256 185 E HA -0.290 4.060 4.350 -0.000 0.000 0.163 185 E C 0.185 176.784 176.600 -0.001 0.000 1.088 185 E CA 1.512 57.912 56.400 -0.001 0.000 2.592 185 E CB -1.730 27.970 29.700 -0.001 0.000 1.651 185 E HN 0.800 nan 8.360 nan 0.000 0.548 186 E N 0.000 120.200 120.200 -0.001 0.000 2.725 186 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 186 E CA 0.000 56.400 56.400 -0.001 0.000 0.976 186 E CB 0.000 29.700 29.700 -0.001 0.000 0.812 186 E HN 0.000 nan 8.360 nan 0.000 0.440