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 1ief_1_A DATA FIRST_RESID 9 DATA SEQUENCE QAVAPVYVGG FLARYDQSPD EAELLLPRDV VEHWLXXXXX XXXXXXXALP DATA SEQUENCE LNINHDDTAV VGHVAAMQSV RDGLFCLGCV TSPRFLEIVR RASEKSELVS DATA SEQUENCE RGPVSPLQPD KVVEFLSGSY AGLSLASRXX XXXXXXXXXX XXXXXXFKHV DATA SEQUENCE ALCSVGRRRG TLAVYGRDPE WVTQRFPDLT AADRDGLRAQ WQXXXXXXXX DATA SEQUENCE XXGDPFRSDS YGLLGNSVDA LYIRERLPKL RYDKQLVGVT ERESYVKA 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 9 Q HA 0.000 nan 4.340 nan 0.000 0.214 9 Q C 0.000 175.966 176.000 -0.056 0.000 1.003 9 Q CA 0.000 55.778 55.803 -0.042 0.000 1.022 9 Q CB 0.000 28.717 28.738 -0.035 0.000 1.108 10 A N 2.398 125.176 122.820 -0.071 0.000 1.908 10 A HA -0.068 4.252 4.320 -0.000 0.000 0.218 10 A C 1.265 178.788 177.584 -0.101 0.000 1.181 10 A CA 2.013 53.993 52.037 -0.093 0.000 0.627 10 A CB -0.684 18.251 19.000 -0.108 0.000 0.818 10 A HN 1.202 nan 8.150 nan 0.000 0.445 11 V N -2.804 117.053 119.914 -0.095 0.000 3.570 11 V HA 0.548 4.668 4.120 -0.000 0.000 0.293 11 V C 0.877 176.930 176.094 -0.067 0.000 1.237 11 V CA -0.315 61.926 62.300 -0.097 0.000 1.226 11 V CB -2.102 29.664 31.823 -0.095 0.000 1.028 11 V HN 0.584 nan 8.190 nan 0.000 0.430 12 A N 0.894 123.681 122.820 -0.056 0.000 2.259 12 A HA 0.722 5.042 4.320 -0.000 0.000 0.278 12 A C -2.130 175.430 177.584 -0.040 0.000 1.107 12 A CA -1.566 50.451 52.037 -0.034 0.000 0.828 12 A CB -0.350 18.638 19.000 -0.020 0.000 1.111 12 A HN 0.446 nan 8.150 nan 0.000 0.498 13 P HA 0.273 nan 4.420 nan 0.000 0.267 13 P C -1.076 176.167 177.300 -0.094 0.000 1.200 13 P CA 0.151 63.196 63.100 -0.091 0.000 0.772 13 P CB 0.520 32.151 31.700 -0.115 0.000 0.855 14 V N 3.840 123.669 119.914 -0.142 0.000 2.531 14 V HA 0.303 4.423 4.120 -0.000 0.000 0.301 14 V C -0.674 175.347 176.094 -0.122 0.000 1.034 14 V CA -0.550 61.732 62.300 -0.031 0.000 0.865 14 V CB 1.034 32.898 31.823 0.069 0.000 0.995 14 V HN 0.392 nan 8.190 nan 0.000 0.424 15 Y N 2.940 123.268 120.300 0.047 0.000 2.334 15 Y HA 0.658 5.207 4.550 -0.000 0.000 0.328 15 Y C 0.196 176.092 175.900 -0.007 0.000 1.130 15 Y CA -0.429 57.657 58.100 -0.023 0.000 1.163 15 Y CB 1.954 40.354 38.460 -0.100 0.000 1.207 15 Y HN 0.422 nan 8.280 nan 0.000 0.471 16 V N 2.963 122.878 119.914 0.003 0.000 2.577 16 V HA 0.910 5.030 4.120 -0.000 0.000 0.303 16 V C -0.457 175.507 176.094 -0.217 0.000 1.042 16 V CA -0.185 61.959 62.300 -0.259 0.000 0.872 16 V CB 1.354 32.867 31.823 -0.518 0.000 0.998 16 V HN 0.860 nan 8.190 nan 0.000 0.423 17 G N 3.299 111.982 108.800 -0.194 0.000 2.569 17 G HA2 0.931 4.891 3.960 -0.000 0.000 0.300 17 G HA3 0.931 4.891 3.960 -0.000 0.000 0.300 17 G C -0.261 174.353 174.900 -0.476 0.000 1.269 17 G CA -0.353 44.543 45.100 -0.341 0.000 0.959 17 G HN 1.698 nan 8.290 nan 0.000 0.478 18 G N -1.419 106.612 108.800 -1.281 0.000 2.352 18 G HA2 0.427 4.387 3.960 -0.000 0.000 0.302 18 G HA3 0.427 4.387 3.960 -0.000 0.000 0.302 18 G C -1.439 172.798 174.900 -1.104 0.000 1.370 18 G CA -1.042 43.480 45.100 -0.964 0.000 0.918 18 G HN 0.554 nan 8.290 nan 0.000 0.610 19 F N 0.357 120.038 119.950 -0.448 0.000 2.396 19 F HA 0.501 5.028 4.527 -0.000 0.000 0.343 19 F C 1.736 177.416 175.800 -0.201 0.000 1.104 19 F CA -0.580 57.245 58.000 -0.291 0.000 1.161 19 F CB 1.408 40.333 39.000 -0.125 0.000 1.146 19 F HN 0.267 nan 8.300 nan 0.000 0.522 20 L N 2.304 123.506 121.223 -0.035 0.000 2.477 20 L HA 0.396 4.736 4.340 -0.000 0.000 0.220 20 L C 0.521 177.424 176.870 0.055 0.000 1.106 20 L CA 0.142 54.971 54.840 -0.017 0.000 0.851 20 L CB -0.141 41.879 42.059 -0.066 0.000 0.994 20 L HN 0.674 nan 8.230 nan 0.000 0.462 21 A N 0.007 122.868 122.820 0.070 0.000 2.532 21 A HA 0.578 4.898 4.320 -0.000 0.000 0.296 21 A C -1.039 176.497 177.584 -0.079 0.000 1.058 21 A CA -0.634 51.429 52.037 0.044 0.000 0.729 21 A CB 1.282 20.342 19.000 0.099 0.000 1.285 21 A HN -0.048 nan 8.150 nan 0.000 0.396 22 R N 2.423 122.874 120.500 -0.081 0.000 2.246 22 R HA 0.309 4.649 4.340 -0.000 0.000 0.332 22 R C -0.139 176.128 176.300 -0.056 0.000 0.974 22 R CA -0.396 55.591 56.100 -0.188 0.000 0.837 22 R CB 0.528 30.740 30.300 -0.147 0.000 1.145 22 R HN 0.831 nan 8.270 nan 0.000 0.467 23 Y N 1.329 121.655 120.300 0.044 0.000 2.207 23 Y HA -0.236 4.314 4.550 -0.000 0.000 0.287 23 Y C 1.823 177.741 175.900 0.030 0.000 1.156 23 Y CA 1.283 59.411 58.100 0.046 0.000 1.182 23 Y CB -0.213 38.276 38.460 0.049 0.000 0.979 23 Y HN 0.544 nan 8.280 nan 0.000 0.521 24 D N -0.393 120.093 120.400 0.143 0.000 2.378 24 D HA -0.087 4.553 4.640 -0.000 0.000 0.227 24 D C 0.164 176.510 176.300 0.077 0.000 1.012 24 D CA 0.376 54.428 54.000 0.087 0.000 0.905 24 D CB -0.103 40.719 40.800 0.038 0.000 0.895 24 D HN 0.275 nan 8.370 nan 0.000 0.532 25 Q N 0.341 120.191 119.800 0.085 0.000 2.282 25 Q HA 0.313 4.653 4.340 -0.000 0.000 0.260 25 Q C -1.030 175.021 176.000 0.084 0.000 0.964 25 Q CA -0.564 55.291 55.803 0.087 0.000 0.880 25 Q CB 2.131 30.923 28.738 0.089 0.000 1.286 25 Q HN -0.041 nan 8.270 nan 0.000 0.445 26 S N 4.533 120.273 115.700 0.066 0.000 2.415 26 S HA 0.448 4.918 4.470 -0.000 0.000 0.313 26 S C -2.161 172.465 174.600 0.043 0.000 1.067 26 S CA -1.362 56.870 58.200 0.054 0.000 1.099 26 S CB 0.107 63.332 63.200 0.041 0.000 0.991 26 S HN 0.416 nan 8.310 nan 0.000 0.491 27 P HA 0.114 nan 4.420 nan 0.000 0.265 27 P C 0.372 177.690 177.300 0.030 0.000 1.193 27 P CA -0.180 62.947 63.100 0.045 0.000 0.765 27 P CB 0.663 32.399 31.700 0.061 0.000 0.823 28 D N 1.395 121.806 120.400 0.018 0.000 2.144 28 D HA -0.125 4.515 4.640 -0.000 0.000 0.200 28 D C -0.018 176.292 176.300 0.017 0.000 0.978 28 D CA 1.203 55.209 54.000 0.010 0.000 0.833 28 D CB 0.001 40.801 40.800 -0.000 0.000 0.961 28 D HN 0.350 nan 8.370 nan 0.000 0.470 29 E N -0.460 119.754 120.200 0.023 0.000 2.191 29 E HA 0.523 4.873 4.350 -0.000 0.000 0.278 29 E C 0.303 176.922 176.600 0.032 0.000 0.972 29 E CA -0.338 56.077 56.400 0.025 0.000 0.804 29 E CB 1.729 31.443 29.700 0.024 0.000 1.110 29 E HN 0.095 nan 8.360 nan 0.000 0.394 30 A N 3.660 126.498 122.820 0.030 0.000 2.272 30 A HA -0.197 4.123 4.320 -0.000 0.000 0.213 30 A C 1.403 179.012 177.584 0.042 0.000 1.183 30 A CA 1.616 53.674 52.037 0.035 0.000 0.719 30 A CB -0.584 18.433 19.000 0.028 0.000 0.771 30 A HN 0.711 nan 8.150 nan 0.000 0.484 31 E N -0.443 119.781 120.200 0.040 0.000 2.216 31 E HA 0.060 4.410 4.350 -0.000 0.000 0.192 31 E C 1.505 178.141 176.600 0.060 0.000 0.973 31 E CA 0.267 56.694 56.400 0.044 0.000 0.851 31 E CB -0.424 29.294 29.700 0.029 0.000 0.804 31 E HN 0.528 nan 8.360 nan 0.000 0.477 32 L N 1.276 122.535 121.223 0.061 0.000 2.465 32 L HA 0.046 4.385 4.340 -0.000 0.000 0.224 32 L C 0.724 177.655 176.870 0.102 0.000 1.145 32 L CA -0.115 54.772 54.840 0.077 0.000 0.834 32 L CB -0.341 41.758 42.059 0.067 0.000 0.944 32 L HN 0.217 nan 8.230 nan 0.000 0.451 33 L N 1.529 122.811 121.223 0.097 0.000 2.559 33 L HA -0.078 4.262 4.340 -0.000 0.000 0.282 33 L C -0.057 176.908 176.870 0.158 0.000 1.232 33 L CA 0.840 55.749 54.840 0.114 0.000 0.885 33 L CB 0.412 42.526 42.059 0.091 0.000 1.131 33 L HN 0.097 nan 8.230 nan 0.000 0.498 34 L N 6.352 127.689 121.223 0.191 0.000 2.440 34 L HA 0.440 4.780 4.340 -0.000 0.000 0.261 34 L C -2.300 174.730 176.870 0.267 0.000 1.382 34 L CA -1.039 53.957 54.840 0.260 0.000 0.871 34 L CB 1.120 43.358 42.059 0.299 0.000 1.052 34 L HN 0.351 nan 8.230 nan 0.000 0.509 35 P HA 0.112 nan 4.420 nan 0.000 0.267 35 P C 0.600 177.828 177.300 -0.118 0.000 1.201 35 P CA 0.004 63.101 63.100 -0.005 0.000 0.775 35 P CB 0.694 32.365 31.700 -0.048 0.000 0.854 36 R N 2.867 123.077 120.500 -0.485 0.000 2.075 36 R HA -0.191 4.149 4.340 -0.000 0.000 0.230 36 R C 1.677 177.824 176.300 -0.255 0.000 1.140 36 R CA 2.371 58.065 56.100 -0.676 0.000 0.928 36 R CB -0.912 28.841 30.300 -0.912 0.000 0.834 36 R HN 0.655 nan 8.270 nan 0.000 0.429 37 D N 0.772 121.033 120.400 -0.231 0.000 2.133 37 D HA -0.179 4.461 4.640 -0.000 0.000 0.192 37 D C 1.854 178.013 176.300 -0.235 0.000 1.001 37 D CA 2.118 56.007 54.000 -0.184 0.000 0.844 37 D CB -0.683 40.012 40.800 -0.175 0.000 0.944 37 D HN 0.347 nan 8.370 nan 0.000 0.447 38 V N -0.903 118.827 119.914 -0.306 0.000 2.626 38 V HA -0.136 3.984 4.120 -0.000 0.000 0.252 38 V C 2.623 178.254 176.094 -0.773 0.000 1.067 38 V CA 1.202 63.134 62.300 -0.613 0.000 1.081 38 V CB -0.706 30.803 31.823 -0.524 0.000 0.686 38 V HN 0.153 nan 8.190 nan 0.000 0.468 39 V N 0.693 120.497 119.914 -0.183 0.000 2.379 39 V HA -0.101 4.019 4.120 -0.000 0.000 0.243 39 V C 2.703 178.927 176.094 0.216 0.000 1.035 39 V CA 2.035 64.467 62.300 0.219 0.000 1.035 39 V CB -0.676 31.392 31.823 0.407 0.000 0.673 39 V HN 0.550 nan 8.190 nan 0.000 0.457 40 E N -0.450 119.811 120.200 0.101 0.000 2.265 40 E HA -0.262 4.088 4.350 -0.000 0.000 0.196 40 E C 2.051 178.704 176.600 0.089 0.000 0.996 40 E CA 1.306 57.772 56.400 0.110 0.000 0.832 40 E CB -0.166 29.568 29.700 0.056 0.000 0.756 40 E HN 0.717 nan 8.360 nan 0.000 0.491 41 H N -0.165 118.825 119.070 -0.133 0.000 2.333 41 H HA -0.114 4.442 4.556 -0.000 0.000 0.302 41 H C 1.543 176.842 175.328 -0.049 0.000 1.075 41 H CA 1.515 57.455 56.048 -0.181 0.000 1.348 41 H CB -0.025 29.493 29.762 -0.406 0.000 1.393 41 H HN 0.184 nan 8.280 nan 0.000 0.509 42 W N 0.103 121.392 121.300 -0.017 0.000 2.436 42 W HA 0.036 4.696 4.660 -0.000 0.000 0.284 42 W C 0.945 177.512 176.519 0.080 0.000 1.225 42 W CA -0.085 57.175 57.345 -0.142 0.000 1.271 42 W CB -1.031 28.201 29.460 -0.380 0.000 1.114 42 W HN 0.169 nan 8.180 nan 0.000 0.559 57 L N 3.685 124.959 121.223 0.085 0.000 2.578 57 L HA 0.197 4.537 4.340 -0.000 0.000 0.279 57 L C -1.633 175.276 176.870 0.065 0.000 1.227 57 L CA -0.664 54.216 54.840 0.067 0.000 0.900 57 L CB 0.135 42.220 42.059 0.044 0.000 1.144 57 L HN 0.521 nan 8.230 nan 0.000 0.496 58 P HA 0.163 nan 4.420 nan 0.000 0.278 58 P C -1.012 176.286 177.300 -0.003 0.000 1.238 58 P CA -0.596 62.526 63.100 0.036 0.000 0.794 58 P CB 1.757 33.471 31.700 0.022 0.000 0.955 59 L N 3.769 124.976 121.223 -0.026 0.000 2.296 59 L HA 0.456 4.796 4.340 -0.000 0.000 0.286 59 L C -0.133 176.666 176.870 -0.118 0.000 1.023 59 L CA -0.116 54.671 54.840 -0.087 0.000 0.812 59 L CB 0.502 42.492 42.059 -0.115 0.000 1.223 59 L HN 0.485 nan 8.230 nan 0.000 0.421 60 N N 4.164 122.773 118.700 -0.152 0.000 3.038 60 N HA 0.593 5.333 4.740 -0.000 0.000 0.307 60 N C -1.265 174.085 175.510 -0.265 0.000 1.441 60 N CA -0.751 52.192 53.050 -0.179 0.000 0.772 60 N CB 0.843 39.263 38.487 -0.112 0.000 1.651 60 N HN 0.402 nan 8.380 nan 0.000 0.593 61 I N 0.150 120.568 120.570 -0.253 0.000 2.362 61 I HA 0.319 4.489 4.170 -0.000 0.000 0.289 61 I C 0.591 176.611 176.117 -0.161 0.000 0.994 61 I CA -0.462 60.655 61.300 -0.305 0.000 1.158 61 I CB 0.815 38.618 38.000 -0.329 0.000 1.315 61 I HN 0.788 nan 8.210 nan 0.000 0.451 62 N N 5.107 123.717 118.700 -0.150 0.000 2.678 62 N HA -0.278 4.462 4.740 -0.000 0.000 0.249 62 N C 0.109 175.631 175.510 0.020 0.000 1.119 62 N CA 0.626 53.652 53.050 -0.041 0.000 0.718 62 N CB -0.537 37.997 38.487 0.078 0.000 1.060 62 N HN 0.856 nan 8.380 nan 0.000 0.552 63 H N -2.795 116.268 119.070 -0.013 0.000 3.237 63 H HA -0.176 4.380 4.556 -0.000 0.000 0.231 63 H C -0.256 175.061 175.328 -0.019 0.000 1.148 63 H CA 1.445 57.485 56.048 -0.013 0.000 1.155 63 H CB -1.507 28.256 29.762 0.002 0.000 1.210 63 H HN 0.506 nan 8.280 nan 0.000 0.317 64 D N 2.078 122.505 120.400 0.045 0.000 2.316 64 D HA 0.043 4.683 4.640 -0.000 0.000 0.245 64 D C 1.166 177.452 176.300 -0.024 0.000 1.171 64 D CA -0.027 53.980 54.000 0.011 0.000 0.856 64 D CB 0.614 41.407 40.800 -0.011 0.000 1.090 64 D HN 0.315 nan 8.370 nan 0.000 0.476 65 D N 1.665 122.056 120.400 -0.015 0.000 2.392 65 D HA -0.157 4.483 4.640 -0.000 0.000 0.228 65 D C 1.055 177.318 176.300 -0.062 0.000 1.003 65 D CA 0.532 54.516 54.000 -0.027 0.000 0.917 65 D CB -0.378 40.415 40.800 -0.012 0.000 0.890 65 D HN 0.383 nan 8.370 nan 0.000 0.532 66 T N -3.674 110.822 114.554 -0.096 0.000 3.145 66 T HA 0.548 4.898 4.350 -0.000 0.000 0.255 66 T C 0.796 175.316 174.700 -0.301 0.000 1.039 66 T CA -0.144 61.861 62.100 -0.159 0.000 0.928 66 T CB 0.186 68.966 68.868 -0.146 0.000 1.029 66 T HN 0.172 nan 8.240 nan 0.000 0.554 67 A N 0.988 123.673 122.820 -0.225 0.000 3.129 67 A HA 0.650 4.970 4.320 -0.000 0.000 0.282 67 A C -0.058 177.523 177.584 -0.004 0.000 0.948 67 A CA -0.468 51.420 52.037 -0.249 0.000 1.027 67 A CB 0.240 19.163 19.000 -0.128 0.000 1.123 67 A HN 0.360 nan 8.150 nan 0.000 0.485 68 V N 1.390 121.313 119.914 0.015 0.000 2.508 68 V HA 0.149 4.269 4.120 -0.000 0.000 0.281 68 V C 1.459 177.604 176.094 0.085 0.000 1.041 68 V CA 0.692 63.005 62.300 0.021 0.000 1.016 68 V CB 1.206 33.039 31.823 0.016 0.000 0.984 68 V HN 0.730 nan 8.190 nan 0.000 0.478 69 V N 1.771 121.632 119.914 -0.089 0.000 3.645 69 V HA 0.794 4.914 4.120 -0.000 0.000 0.275 69 V C 0.690 176.733 176.094 -0.086 0.000 1.356 69 V CA 0.970 63.147 62.300 -0.205 0.000 1.051 69 V CB -0.030 31.377 31.823 -0.695 0.000 0.828 69 V HN 1.024 nan 8.190 nan 0.000 0.441 70 G N 0.303 109.080 108.800 -0.039 0.000 2.441 70 G HA2 0.457 4.417 3.960 -0.000 0.000 0.225 70 G HA3 0.457 4.417 3.960 -0.000 0.000 0.225 70 G C -1.234 173.721 174.900 0.092 0.000 1.200 70 G CA -0.021 45.101 45.100 0.035 0.000 0.947 70 G HN 0.971 nan 8.290 nan 0.000 0.484 71 H N -1.531 117.509 119.070 -0.050 0.000 2.977 71 H HA 0.710 5.266 4.556 -0.000 0.000 0.350 71 H C -1.352 173.958 175.328 -0.029 0.000 1.238 71 H CA -0.848 55.181 56.048 -0.031 0.000 1.124 71 H CB 1.194 30.952 29.762 -0.006 0.000 1.866 71 H HN 0.531 nan 8.280 nan 0.000 0.550 72 V N 1.461 121.358 119.914 -0.028 0.000 2.432 72 V HA 0.292 4.412 4.120 -0.000 0.000 0.271 72 V C 1.304 177.407 176.094 0.016 0.000 1.046 72 V CA 0.416 62.672 62.300 -0.074 0.000 0.945 72 V CB 0.428 32.227 31.823 -0.040 0.000 0.992 72 V HN 0.984 nan 8.190 nan 0.000 0.471 73 A N 4.210 127.013 122.820 -0.028 0.000 2.147 73 A HA 0.744 5.064 4.320 -0.000 0.000 0.211 73 A C 0.921 178.633 177.584 0.213 0.000 1.160 73 A CA 0.811 52.943 52.037 0.158 0.000 0.781 73 A CB 0.150 19.281 19.000 0.218 0.000 0.842 73 A HN 1.301 nan 8.150 nan 0.000 0.475 74 A N -1.185 121.718 122.820 0.138 0.000 2.590 74 A HA 0.680 5.000 4.320 -0.000 0.000 0.296 74 A C -1.151 176.464 177.584 0.052 0.000 1.050 74 A CA -0.366 51.753 52.037 0.137 0.000 0.697 74 A CB 0.595 19.753 19.000 0.264 0.000 1.277 74 A HN 0.169 nan 8.150 nan 0.000 0.411 75 M N 1.226 120.846 119.600 0.033 0.000 2.277 75 M HA 0.473 4.953 4.480 -0.000 0.000 0.282 75 M C -1.080 175.235 176.300 0.026 0.000 1.074 75 M CA -0.332 54.954 55.300 -0.024 0.000 0.954 75 M CB 2.504 35.029 32.600 -0.127 0.000 1.672 75 M HN 0.789 nan 8.290 nan 0.000 0.471 76 Q N 1.408 121.235 119.800 0.045 0.000 2.304 76 Q HA 0.446 4.786 4.340 -0.000 0.000 0.270 76 Q C -1.108 174.939 176.000 0.080 0.000 1.035 76 Q CA -0.183 55.655 55.803 0.058 0.000 0.781 76 Q CB 2.447 31.207 28.738 0.036 0.000 1.261 76 Q HN 0.648 nan 8.270 nan 0.000 0.444 77 S N 3.273 119.042 115.700 0.115 0.000 2.448 77 S HA 0.570 5.040 4.470 -0.000 0.000 0.279 77 S C -0.143 174.562 174.600 0.175 0.000 1.195 77 S CA -0.240 58.071 58.200 0.185 0.000 1.051 77 S CB -0.394 62.936 63.200 0.216 0.000 0.948 77 S HN 0.529 nan 8.310 nan 0.000 0.493 78 V N 3.938 123.977 119.914 0.209 0.000 3.229 78 V HA 0.635 4.754 4.120 -0.000 0.000 0.310 78 V C 1.550 177.799 176.094 0.258 0.000 1.206 78 V CA -0.981 61.431 62.300 0.187 0.000 1.051 78 V CB 0.939 32.850 31.823 0.146 0.000 1.183 78 V HN 0.856 nan 8.190 nan 0.000 0.466 79 R N -0.271 120.344 120.500 0.191 0.000 2.122 79 R HA -0.184 4.155 4.340 -0.000 0.000 0.236 79 R C 1.610 178.055 176.300 0.241 0.000 1.129 79 R CA 2.797 59.008 56.100 0.186 0.000 0.925 79 R CB -0.442 29.927 30.300 0.114 0.000 0.850 79 R HN 0.927 nan 8.270 nan 0.000 0.431 80 D N -0.907 119.581 120.400 0.147 0.000 2.355 80 D HA 0.121 4.761 4.640 -0.000 0.000 0.218 80 D C 0.790 176.958 176.300 -0.219 0.000 1.004 80 D CA 1.140 55.146 54.000 0.010 0.000 0.880 80 D CB 0.929 41.642 40.800 -0.144 0.000 0.911 80 D HN 0.521 nan 8.370 nan 0.000 0.528 81 G N 0.175 108.838 108.800 -0.228 0.000 2.368 81 G HA2 0.179 4.139 3.960 -0.000 0.000 0.269 81 G HA3 0.179 4.139 3.960 -0.000 0.000 0.269 81 G C -2.049 172.762 174.900 -0.147 0.000 1.291 81 G CA -0.902 43.679 45.100 -0.865 0.000 0.903 81 G HN 0.082 nan 8.290 nan 0.000 0.483 82 L N 1.141 122.320 121.223 -0.074 0.000 2.259 82 L HA 0.794 5.134 4.340 -0.000 0.000 0.288 82 L C -0.698 176.122 176.870 -0.083 0.000 1.051 82 L CA -0.970 53.891 54.840 0.036 0.000 0.824 82 L CB 0.329 42.420 42.059 0.054 0.000 1.206 82 L HN 0.497 nan 8.230 nan 0.000 0.429 83 F N 5.730 125.456 119.950 -0.375 0.000 2.394 83 F HA 0.538 5.065 4.527 -0.000 0.000 0.340 83 F C -0.087 175.450 175.800 -0.440 0.000 1.105 83 F CA -0.186 57.372 58.000 -0.737 0.000 1.124 83 F CB 0.989 39.445 39.000 -0.907 0.000 1.145 83 F HN 0.661 nan 8.300 nan 0.000 0.505 84 C N 8.420 127.106 119.300 -1.024 0.000 2.563 84 C HA 0.725 5.185 4.460 -0.000 0.000 0.314 84 C C -1.834 172.780 174.990 -0.627 0.000 1.199 84 C CA -0.831 57.837 59.018 -0.583 0.000 1.564 84 C CB 0.953 28.425 27.740 -0.445 0.000 2.173 84 C HN 0.832 nan 8.230 nan 0.000 0.485 85 L N 5.376 126.464 121.223 -0.224 0.000 2.381 85 L HA 0.817 5.157 4.340 -0.000 0.000 0.274 85 L C 0.067 176.882 176.870 -0.091 0.000 0.988 85 L CA 0.383 55.158 54.840 -0.109 0.000 0.824 85 L CB 1.083 43.196 42.059 0.090 0.000 1.263 85 L HN 1.066 nan 8.230 nan 0.000 0.410 86 G N 2.887 111.615 108.800 -0.120 0.000 2.569 86 G HA2 0.568 4.528 3.960 -0.000 0.000 0.300 86 G HA3 0.568 4.528 3.960 -0.000 0.000 0.300 86 G C -1.671 173.105 174.900 -0.208 0.000 1.269 86 G CA -0.405 44.591 45.100 -0.174 0.000 0.959 86 G HN 0.672 nan 8.290 nan 0.000 0.478 87 C N 1.215 120.277 119.300 -0.396 0.000 2.381 87 C HA 0.618 5.078 4.460 -0.000 0.000 0.328 87 C C -0.270 174.516 174.990 -0.339 0.000 1.190 87 C CA -0.451 58.239 59.018 -0.546 0.000 1.369 87 C CB 0.162 27.473 27.740 -0.714 0.000 2.029 87 C HN 0.531 nan 8.230 nan 0.000 0.448 88 V N 6.928 126.710 119.914 -0.220 0.000 2.389 88 V HA 0.339 4.459 4.120 -0.000 0.000 0.264 88 V C 1.309 177.364 176.094 -0.064 0.000 1.049 88 V CA 0.648 62.905 62.300 -0.073 0.000 0.932 88 V CB 0.961 32.829 31.823 0.074 0.000 1.011 88 V HN 1.023 nan 8.190 nan 0.000 0.475 89 T N -0.308 114.232 114.554 -0.024 0.000 2.975 89 T HA 0.093 4.443 4.350 -0.000 0.000 0.261 89 T C 0.976 175.691 174.700 0.024 0.000 0.984 89 T CA 0.372 62.471 62.100 -0.002 0.000 0.911 89 T CB 0.306 69.192 68.868 0.029 0.000 1.127 89 T HN 0.500 nan 8.240 nan 0.000 0.514 90 S N 3.328 119.052 115.700 0.040 0.000 2.555 90 S HA 0.154 4.624 4.470 -0.000 0.000 0.293 90 S C -1.452 173.163 174.600 0.024 0.000 1.248 90 S CA -0.944 57.285 58.200 0.048 0.000 1.096 90 S CB 0.728 63.957 63.200 0.048 0.000 0.881 90 S HN 0.117 nan 8.310 nan 0.000 0.498 91 P HA -0.085 nan 4.420 nan 0.000 0.216 91 P C 1.543 178.825 177.300 -0.029 0.000 1.153 91 P CA 0.815 63.909 63.100 -0.011 0.000 0.848 91 P CB 0.099 31.801 31.700 0.004 0.000 0.787 92 R N -1.274 119.235 120.500 0.015 0.000 2.073 92 R HA -0.152 4.188 4.340 -0.000 0.000 0.234 92 R C 2.157 178.391 176.300 -0.110 0.000 1.134 92 R CA 1.414 57.532 56.100 0.030 0.000 0.952 92 R CB -0.899 29.519 30.300 0.196 0.000 0.850 92 R HN 0.095 nan 8.270 nan 0.000 0.433 93 F N 0.801 120.458 119.950 -0.488 0.000 2.146 93 F HA -0.121 4.406 4.527 -0.000 0.000 0.298 93 F C 1.767 177.326 175.800 -0.401 0.000 1.096 93 F CA 1.019 58.547 58.000 -0.787 0.000 1.275 93 F CB -0.175 38.157 39.000 -1.114 0.000 1.008 93 F HN -0.018 nan 8.300 nan 0.000 0.480 94 L N 0.528 121.547 121.223 -0.341 0.000 2.083 94 L HA -0.192 4.148 4.340 -0.000 0.000 0.209 94 L C 2.377 179.028 176.870 -0.365 0.000 1.083 94 L CA 1.965 56.578 54.840 -0.378 0.000 0.752 94 L CB -1.600 40.355 42.059 -0.174 0.000 0.899 94 L HN 0.276 nan 8.230 nan 0.000 0.433 95 E N 0.382 120.420 120.200 -0.269 0.000 2.072 95 E HA -0.176 4.174 4.350 -0.000 0.000 0.191 95 E C 2.157 178.592 176.600 -0.276 0.000 0.985 95 E CA 0.965 57.231 56.400 -0.222 0.000 0.801 95 E CB -0.024 29.593 29.700 -0.138 0.000 0.750 95 E HN 0.230 nan 8.360 nan 0.000 0.452 96 I N 0.453 120.838 120.570 -0.309 0.000 2.226 96 I HA -0.211 3.959 4.170 -0.000 0.000 0.245 96 I C 2.317 178.155 176.117 -0.465 0.000 1.100 96 I CA 0.815 61.928 61.300 -0.312 0.000 1.374 96 I CB -1.090 36.765 38.000 -0.242 0.000 1.057 96 I HN 0.094 nan 8.210 nan 0.000 0.413 97 V N 0.881 120.409 119.914 -0.644 0.000 2.343 97 V HA -0.246 3.874 4.120 -0.000 0.000 0.247 97 V C 2.771 178.467 176.094 -0.663 0.000 1.051 97 V CA 1.706 63.541 62.300 -0.774 0.000 1.036 97 V CB -0.738 30.598 31.823 -0.812 0.000 0.654 97 V HN 0.393 nan 8.190 nan 0.000 0.451 98 R N 0.120 120.347 120.500 -0.455 0.000 2.082 98 R HA -0.183 4.157 4.340 -0.000 0.000 0.234 98 R C 2.593 178.699 176.300 -0.323 0.000 1.136 98 R CA 1.806 57.706 56.100 -0.333 0.000 0.935 98 R CB -0.260 29.896 30.300 -0.240 0.000 0.842 98 R HN 0.403 nan 8.270 nan 0.000 0.430 99 R N -0.156 120.164 120.500 -0.300 0.000 2.103 99 R HA -0.148 4.192 4.340 -0.000 0.000 0.242 99 R C 2.248 178.375 176.300 -0.288 0.000 1.142 99 R CA 1.544 57.495 56.100 -0.247 0.000 0.960 99 R CB -0.477 29.698 30.300 -0.208 0.000 0.858 99 R HN 0.328 nan 8.270 nan 0.000 0.439 100 A N 1.188 123.744 122.820 -0.440 0.000 1.968 100 A HA -0.141 4.179 4.320 -0.000 0.000 0.217 100 A C 2.276 179.572 177.584 -0.480 0.000 1.169 100 A CA 1.655 53.395 52.037 -0.495 0.000 0.638 100 A CB -0.406 18.122 19.000 -0.787 0.000 0.812 100 A HN 0.455 nan 8.150 nan 0.000 0.446 101 S N -0.245 115.107 115.700 -0.581 0.000 2.423 101 S HA -0.116 4.354 4.470 -0.000 0.000 0.231 101 S C 1.395 175.925 174.600 -0.117 0.000 1.014 101 S CA 1.228 59.268 58.200 -0.266 0.000 0.965 101 S CB -0.262 62.793 63.200 -0.241 0.000 0.785 101 S HN 0.528 nan 8.310 nan 0.000 0.495 102 E N 1.128 121.240 120.200 -0.146 0.000 2.358 102 E HA 0.094 4.444 4.350 -0.000 0.000 0.195 102 E C 0.454 177.016 176.600 -0.063 0.000 1.010 102 E CA 0.572 56.917 56.400 -0.092 0.000 0.856 102 E CB 0.027 29.667 29.700 -0.099 0.000 0.795 102 E HN 0.470 nan 8.360 nan 0.000 0.504 103 K N 0.949 121.310 120.400 -0.065 0.000 3.109 103 K HA 0.193 4.513 4.320 -0.000 0.000 0.214 103 K C -0.243 176.360 176.600 0.005 0.000 1.196 103 K CA -0.133 56.134 56.287 -0.033 0.000 1.115 103 K CB 0.727 33.200 32.500 -0.044 0.000 1.103 103 K HN -0.139 nan 8.250 nan 0.000 0.467 104 S N 0.084 115.797 115.700 0.022 0.000 2.672 104 S HA 0.242 4.712 4.470 -0.000 0.000 0.291 104 S C 0.688 175.304 174.600 0.027 0.000 1.145 104 S CA -0.539 57.693 58.200 0.053 0.000 1.013 104 S CB 1.288 64.572 63.200 0.140 0.000 1.017 104 S HN 0.264 nan 8.310 nan 0.000 0.487 105 E N 2.588 122.796 120.200 0.014 0.000 2.085 105 E HA -0.157 4.193 4.350 -0.000 0.000 0.194 105 E C 1.641 178.243 176.600 0.003 0.000 0.994 105 E CA 1.230 57.633 56.400 0.004 0.000 0.801 105 E CB -0.154 29.546 29.700 -0.001 0.000 0.743 105 E HN 0.643 nan 8.360 nan 0.000 0.453 106 L N 0.835 122.057 121.223 -0.002 0.000 2.013 106 L HA -0.210 4.130 4.340 -0.000 0.000 0.212 106 L C 2.273 179.146 176.870 0.004 0.000 1.073 106 L CA 1.519 56.353 54.840 -0.010 0.000 0.753 106 L CB -0.367 41.669 42.059 -0.039 0.000 0.890 106 L HN -0.033 nan 8.230 nan 0.000 0.432 107 V N -1.391 118.533 119.914 0.018 0.000 2.427 107 V HA -0.222 3.898 4.120 -0.000 0.000 0.248 107 V C 2.469 178.572 176.094 0.016 0.000 1.051 107 V CA 1.743 64.058 62.300 0.025 0.000 1.048 107 V CB -0.528 31.325 31.823 0.049 0.000 0.666 107 V HN 0.470 nan 8.190 nan 0.000 0.456 108 S N -0.578 115.129 115.700 0.011 0.000 2.474 108 S HA -0.107 4.363 4.470 -0.000 0.000 0.235 108 S C 1.965 176.569 174.600 0.008 0.000 0.997 108 S CA 0.941 59.144 58.200 0.005 0.000 0.949 108 S CB -0.276 62.925 63.200 0.000 0.000 0.766 108 S HN 0.548 nan 8.310 nan 0.000 0.517 109 R N 0.772 121.279 120.500 0.011 0.000 2.236 109 R HA 0.184 4.524 4.340 -0.000 0.000 0.208 109 R C 1.372 177.685 176.300 0.023 0.000 1.036 109 R CA 0.395 56.503 56.100 0.013 0.000 1.001 109 R CB -0.259 30.047 30.300 0.010 0.000 0.896 109 R HN 0.405 nan 8.270 nan 0.000 0.464 110 G N 1.677 110.497 108.800 0.033 0.000 2.894 110 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.247 110 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.247 110 G C -2.359 172.587 174.900 0.077 0.000 1.442 110 G CA -0.643 44.490 45.100 0.055 0.000 0.897 110 G HN 0.086 nan 8.290 nan 0.000 0.550 111 P HA 0.502 nan 4.420 nan 0.000 0.297 111 P C 0.126 177.448 177.300 0.037 0.000 1.303 111 P CA -0.403 62.761 63.100 0.107 0.000 0.753 111 P CB 0.513 32.303 31.700 0.151 0.000 1.281 112 V N 0.068 119.982 119.914 0.001 0.000 2.607 112 V HA 0.049 4.169 4.120 -0.000 0.000 0.289 112 V C 2.144 178.230 176.094 -0.014 0.000 1.053 112 V CA 0.667 62.962 62.300 -0.008 0.000 0.996 112 V CB 0.170 31.983 31.823 -0.016 0.000 0.995 112 V HN 0.921 nan 8.190 nan 0.000 0.476 113 S N 5.068 120.764 115.700 -0.006 0.000 2.396 113 S HA -0.275 4.195 4.470 -0.000 0.000 0.476 113 S C 0.453 175.049 174.600 -0.007 0.000 1.048 113 S CA 2.843 61.039 58.200 -0.005 0.000 2.784 113 S CB -1.498 61.699 63.200 -0.006 0.000 2.036 113 S HN 0.936 nan 8.310 nan 0.000 0.520 114 P HA 0.114 nan 4.420 nan 0.000 0.215 114 P C 0.593 177.881 177.300 -0.021 0.000 1.157 114 P CA 0.604 63.699 63.100 -0.008 0.000 0.859 114 P CB -0.415 31.286 31.700 0.001 0.000 0.786 115 L N 1.637 122.832 121.223 -0.047 0.000 2.615 115 L HA -0.063 4.277 4.340 -0.000 0.000 0.284 115 L C 1.199 178.053 176.870 -0.028 0.000 1.237 115 L CA 0.192 54.971 54.840 -0.101 0.000 0.905 115 L CB -0.239 41.660 42.059 -0.268 0.000 1.149 115 L HN 0.253 nan 8.230 nan 0.000 0.499 116 Q N 4.485 124.285 119.800 -0.000 0.000 2.259 116 Q HA 0.433 4.773 4.340 -0.000 0.000 0.246 116 Q C -2.508 173.571 176.000 0.132 0.000 0.920 116 Q CA -2.085 53.744 55.803 0.043 0.000 0.895 116 Q CB 0.578 29.322 28.738 0.010 0.000 1.220 116 Q HN 0.314 nan 8.270 nan 0.000 0.439 117 P HA -0.006 nan 4.420 nan 0.000 0.265 117 P C -1.106 176.206 177.300 0.019 0.000 1.193 117 P CA 0.356 63.506 63.100 0.084 0.000 0.765 117 P CB 0.426 32.146 31.700 0.034 0.000 0.823 118 D N 2.594 122.959 120.400 -0.059 0.000 2.381 118 D HA 0.066 4.706 4.640 -0.000 0.000 0.245 118 D C 0.669 176.852 176.300 -0.195 0.000 1.297 118 D CA -0.353 53.540 54.000 -0.178 0.000 0.931 118 D CB 0.567 41.155 40.800 -0.353 0.000 1.334 118 D HN 0.065 nan 8.370 nan 0.000 0.535 119 K N 0.337 120.666 120.400 -0.118 0.000 2.015 119 K HA -0.150 4.170 4.320 -0.000 0.000 0.216 119 K C 1.855 178.391 176.600 -0.106 0.000 1.052 119 K CA 1.516 57.746 56.287 -0.094 0.000 0.937 119 K CB 0.112 32.561 32.500 -0.086 0.000 0.719 119 K HN 0.204 nan 8.250 nan 0.000 0.446 120 V N 1.034 120.860 119.914 -0.146 0.000 2.332 120 V HA -0.220 3.900 4.120 -0.000 0.000 0.248 120 V C 2.285 178.286 176.094 -0.155 0.000 1.055 120 V CA 1.563 63.769 62.300 -0.157 0.000 1.038 120 V CB -0.312 31.403 31.823 -0.180 0.000 0.651 120 V HN 0.135 nan 8.190 nan 0.000 0.450 121 V N -0.295 119.482 119.914 -0.229 0.000 2.427 121 V HA -0.218 3.902 4.120 -0.000 0.000 0.248 121 V C 2.375 178.290 176.094 -0.299 0.000 1.051 121 V CA 1.879 64.001 62.300 -0.298 0.000 1.048 121 V CB -0.554 30.972 31.823 -0.494 0.000 0.666 121 V HN 0.625 nan 8.190 nan 0.000 0.456 122 E N -0.692 119.351 120.200 -0.262 0.000 2.107 122 E HA -0.198 4.152 4.350 -0.000 0.000 0.191 122 E C 2.035 178.581 176.600 -0.090 0.000 0.982 122 E CA 1.288 57.611 56.400 -0.129 0.000 0.809 122 E CB -0.181 29.485 29.700 -0.057 0.000 0.756 122 E HN 0.623 nan 8.360 nan 0.000 0.459 123 F N 1.544 121.374 119.950 -0.200 0.000 2.134 123 F HA -0.161 4.366 4.527 -0.000 0.000 0.299 123 F C 1.945 177.596 175.800 -0.247 0.000 1.097 123 F CA 1.191 59.073 58.000 -0.197 0.000 1.264 123 F CB -0.028 38.855 39.000 -0.194 0.000 1.001 123 F HN -0.090 nan 8.300 nan 0.000 0.479 124 L N -0.696 120.443 121.223 -0.140 0.000 2.083 124 L HA -0.242 4.098 4.340 -0.000 0.000 0.209 124 L C 2.484 179.002 176.870 -0.587 0.000 1.083 124 L CA 1.447 56.063 54.840 -0.374 0.000 0.752 124 L CB -0.867 40.786 42.059 -0.677 0.000 0.899 124 L HN 0.095 nan 8.230 nan 0.000 0.433 125 S N -0.131 115.318 115.700 -0.418 0.000 2.383 125 S HA -0.094 4.376 4.470 -0.000 0.000 0.227 125 S C 1.986 176.532 174.600 -0.089 0.000 1.026 125 S CA 1.164 59.323 58.200 -0.068 0.000 0.981 125 S CB -0.439 62.827 63.200 0.109 0.000 0.818 125 S HN 0.603 nan 8.310 nan 0.000 0.472 126 G N 1.202 109.865 108.800 -0.228 0.000 2.394 126 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.215 126 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.215 126 G C 1.548 176.215 174.900 -0.388 0.000 1.165 126 G CA 0.946 45.885 45.100 -0.268 0.000 0.784 126 G HN 0.528 nan 8.290 nan 0.000 0.535 127 S N -0.126 115.181 115.700 -0.655 0.000 2.345 127 S HA 0.016 4.486 4.470 -0.000 0.000 0.219 127 S C 0.550 174.653 174.600 -0.829 0.000 1.031 127 S CA 0.653 58.307 58.200 -0.909 0.000 0.984 127 S CB -0.275 62.071 63.200 -1.423 0.000 0.874 127 S HN 0.426 nan 8.310 nan 0.000 0.451 128 Y N 0.728 121.003 120.300 -0.041 0.000 2.902 128 Y HA 0.622 5.172 4.550 -0.000 0.000 0.353 128 Y C 0.992 177.010 175.900 0.197 0.000 1.116 128 Y CA -0.686 57.466 58.100 0.087 0.000 1.222 128 Y CB -0.031 38.516 38.460 0.146 0.000 1.302 128 Y HN 0.200 nan 8.280 nan 0.000 0.590 129 A N 0.966 123.889 122.820 0.172 0.000 2.209 129 A HA 0.266 4.586 4.320 -0.000 0.000 0.212 129 A C 1.363 179.048 177.584 0.168 0.000 1.158 129 A CA 0.857 53.005 52.037 0.186 0.000 0.742 129 A CB -0.340 18.714 19.000 0.089 0.000 0.790 129 A HN 0.661 nan 8.150 nan 0.000 0.472 130 G N -1.373 107.525 108.800 0.163 0.000 2.454 130 G HA2 0.549 4.509 3.960 -0.000 0.000 0.329 130 G HA3 0.549 4.509 3.960 -0.000 0.000 0.329 130 G C -1.345 173.608 174.900 0.088 0.000 1.177 130 G CA -0.429 44.742 45.100 0.118 0.000 0.951 130 G HN 0.065 nan 8.290 nan 0.000 0.485 131 L N 0.384 121.634 121.223 0.045 0.000 2.365 131 L HA 0.765 5.105 4.340 -0.000 0.000 0.273 131 L C 0.044 176.920 176.870 0.011 0.000 1.000 131 L CA -0.736 54.098 54.840 -0.010 0.000 0.819 131 L CB 2.161 44.179 42.059 -0.067 0.000 1.284 131 L HN 0.527 nan 8.230 nan 0.000 0.418 132 S N 3.305 118.999 115.700 -0.010 0.000 2.619 132 S HA 0.620 5.089 4.470 -0.000 0.000 0.280 132 S C -1.417 173.232 174.600 0.082 0.000 1.150 132 S CA -0.542 57.698 58.200 0.067 0.000 0.978 132 S CB 0.963 64.257 63.200 0.157 0.000 1.041 132 S HN 0.496 nan 8.310 nan 0.000 0.485 133 L N 5.398 126.687 121.223 0.110 0.000 2.290 133 L HA 0.811 5.151 4.340 -0.000 0.000 0.284 133 L C 0.029 177.008 176.870 0.181 0.000 1.078 133 L CA 0.049 54.956 54.840 0.112 0.000 0.815 133 L CB 0.829 42.940 42.059 0.086 0.000 1.162 133 L HN 0.766 nan 8.230 nan 0.000 0.435 134 A N 3.923 126.864 122.820 0.201 0.000 2.260 134 A HA 0.661 4.981 4.320 -0.000 0.000 0.308 134 A C 0.088 177.710 177.584 0.063 0.000 1.254 134 A CA 0.277 52.396 52.037 0.136 0.000 0.874 134 A CB 0.288 19.407 19.000 0.198 0.000 1.153 134 A HN 1.122 nan 8.150 nan 0.000 0.527 135 S N 1.905 117.609 115.700 0.006 0.000 2.600 135 S HA 0.163 4.633 4.470 -0.000 0.000 0.167 135 S C -0.290 174.278 174.600 -0.055 0.000 0.832 135 S CA -0.621 57.551 58.200 -0.046 0.000 0.927 135 S CB -0.547 62.611 63.200 -0.070 0.000 1.678 135 S HN 0.937 nan 8.310 nan 0.000 0.554 156 K N 0.544 121.000 120.400 0.093 0.000 2.168 156 K HA 0.171 4.491 4.320 -0.000 0.000 0.201 156 K C 0.249 176.890 176.600 0.068 0.000 1.049 156 K CA 1.359 57.675 56.287 0.049 0.000 0.974 156 K CB 0.224 32.736 32.500 0.019 0.000 0.792 156 K HN 0.886 nan 8.250 nan 0.000 0.463 157 H N -4.519 114.600 119.070 0.082 0.000 2.919 157 H HA 0.360 4.916 4.556 -0.000 0.000 0.270 157 H C -1.259 174.090 175.328 0.035 0.000 1.412 157 H CA -1.512 54.565 56.048 0.049 0.000 1.261 157 H CB -0.160 29.623 29.762 0.036 0.000 1.850 157 H HN -0.180 nan 8.280 nan 0.000 0.478 158 V N 0.855 120.752 119.914 -0.029 0.000 2.398 158 V HA 0.824 4.944 4.120 -0.000 0.000 0.286 158 V C 0.773 176.780 176.094 -0.146 0.000 1.026 158 V CA 0.045 62.300 62.300 -0.075 0.000 0.868 158 V CB 0.921 32.676 31.823 -0.113 0.000 0.982 158 V HN 1.316 nan 8.190 nan 0.000 0.443 159 A N 5.890 128.563 122.820 -0.245 0.000 2.305 159 A HA 0.820 5.140 4.320 -0.000 0.000 0.322 159 A C -0.650 176.786 177.584 -0.247 0.000 1.187 159 A CA -0.580 51.219 52.037 -0.396 0.000 0.825 159 A CB 0.635 19.014 19.000 -1.036 0.000 1.164 159 A HN 0.812 nan 8.150 nan 0.000 0.498 160 L N 2.356 123.452 121.223 -0.211 0.000 2.276 160 L HA 0.484 4.824 4.340 -0.000 0.000 0.286 160 L C -0.072 176.783 176.870 -0.024 0.000 1.061 160 L CA -0.405 54.386 54.840 -0.082 0.000 0.807 160 L CB 0.643 42.623 42.059 -0.131 0.000 1.177 160 L HN 0.964 nan 8.230 nan 0.000 0.429 161 C N -0.159 119.227 119.300 0.144 0.000 3.285 161 C HA 0.418 4.878 4.460 -0.000 0.000 0.320 161 C C 1.649 176.795 174.990 0.260 0.000 1.411 161 C CA -0.656 58.494 59.018 0.221 0.000 1.429 161 C CB 1.420 29.221 27.740 0.101 0.000 1.812 161 C HN 0.815 nan 8.230 nan 0.000 0.454 162 S N -0.066 115.754 115.700 0.200 0.000 2.374 162 S HA -0.037 4.433 4.470 -0.000 0.000 0.227 162 S C 0.560 175.205 174.600 0.075 0.000 1.037 162 S CA 2.174 60.426 58.200 0.086 0.000 1.024 162 S CB -0.641 62.591 63.200 0.054 0.000 0.861 162 S HN 2.109 nan 8.310 nan 0.000 0.456 163 V N -2.311 117.658 119.914 0.091 0.000 2.882 163 V HA 0.748 4.868 4.120 -0.000 0.000 0.295 163 V C -0.090 176.057 176.094 0.089 0.000 1.273 163 V CA -0.683 61.666 62.300 0.082 0.000 0.949 163 V CB 0.826 32.685 31.823 0.061 0.000 1.071 163 V HN 0.210 nan 8.190 nan 0.000 0.432 164 G N 2.514 111.368 108.800 0.090 0.000 2.527 164 G HA2 0.405 4.365 3.960 -0.000 0.000 0.248 164 G HA3 0.405 4.365 3.960 -0.000 0.000 0.248 164 G C 0.437 175.388 174.900 0.085 0.000 1.231 164 G CA -0.460 44.695 45.100 0.091 0.000 0.838 164 G HN 0.942 nan 8.290 nan 0.000 0.570 165 R N 0.326 120.880 120.500 0.089 0.000 2.148 165 R HA 0.009 4.349 4.340 -0.000 0.000 0.223 165 R C 0.956 177.294 176.300 0.064 0.000 1.088 165 R CA 0.577 56.720 56.100 0.072 0.000 0.985 165 R CB 0.061 30.403 30.300 0.071 0.000 0.880 165 R HN 0.447 nan 8.270 nan 0.000 0.451 166 R N 1.229 121.775 120.500 0.076 0.000 2.459 166 R HA 0.224 4.564 4.340 -0.000 0.000 0.281 166 R C -0.005 176.344 176.300 0.083 0.000 1.050 166 R CA -0.641 55.505 56.100 0.075 0.000 1.055 166 R CB 0.869 31.220 30.300 0.084 0.000 1.045 166 R HN -0.102 nan 8.270 nan 0.000 0.495 167 R N 0.444 120.997 120.500 0.088 0.000 2.490 167 R HA 0.195 4.535 4.340 -0.000 0.000 0.278 167 R C 0.900 177.282 176.300 0.137 0.000 1.069 167 R CA 0.404 56.587 56.100 0.137 0.000 1.080 167 R CB 1.072 31.470 30.300 0.164 0.000 1.030 167 R HN 1.025 nan 8.270 nan 0.000 0.491 168 G N 0.679 109.569 108.800 0.151 0.000 2.175 168 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.244 168 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.244 168 G C 0.465 175.441 174.900 0.126 0.000 0.982 168 G CA 0.551 45.699 45.100 0.080 0.000 0.641 168 G HN 0.632 nan 8.290 nan 0.000 0.527 169 T N -0.684 113.948 114.554 0.130 0.000 3.327 169 T HA 0.597 4.947 4.350 -0.000 0.000 0.241 169 T C 0.746 175.521 174.700 0.124 0.000 0.907 169 T CA -0.063 62.113 62.100 0.126 0.000 0.931 169 T CB 0.631 69.552 68.868 0.089 0.000 1.112 169 T HN 0.729 nan 8.240 nan 0.000 0.589 170 L N 2.514 123.838 121.223 0.168 0.000 2.490 170 L HA 0.512 4.852 4.340 -0.000 0.000 0.274 170 L C 0.343 177.304 176.870 0.152 0.000 1.201 170 L CA 0.006 54.938 54.840 0.154 0.000 0.869 170 L CB -0.003 42.145 42.059 0.148 0.000 1.123 170 L HN 0.472 nan 8.230 nan 0.000 0.484 171 A N 5.511 128.391 122.820 0.100 0.000 2.274 171 A HA 0.645 4.964 4.320 -0.000 0.000 0.309 171 A C -0.850 176.731 177.584 -0.005 0.000 1.226 171 A CA -0.544 51.483 52.037 -0.016 0.000 0.853 171 A CB 0.756 19.733 19.000 -0.038 0.000 1.146 171 A HN 0.516 nan 8.150 nan 0.000 0.518 172 V N 3.810 123.700 119.914 -0.040 0.000 2.384 172 V HA 0.338 4.458 4.120 -0.000 0.000 0.287 172 V C -1.054 175.039 176.094 -0.001 0.000 1.020 172 V CA -0.305 62.043 62.300 0.079 0.000 0.850 172 V CB 0.652 32.571 31.823 0.160 0.000 0.987 172 V HN 0.793 nan 8.190 nan 0.000 0.436 173 Y N 2.497 122.969 120.300 0.286 0.000 2.387 173 Y HA 0.840 5.390 4.550 -0.000 0.000 0.330 173 Y C 0.776 176.933 175.900 0.428 0.000 1.133 173 Y CA -0.196 58.070 58.100 0.276 0.000 1.152 173 Y CB 2.321 40.881 38.460 0.166 0.000 1.215 173 Y HN 0.773 nan 8.280 nan 0.000 0.466 174 G N 1.357 110.448 108.800 0.486 0.000 2.547 174 G HA2 0.273 4.233 3.960 -0.000 0.000 0.291 174 G HA3 0.273 4.233 3.960 -0.000 0.000 0.291 174 G C -0.422 174.628 174.900 0.250 0.000 1.471 174 G CA -0.915 44.421 45.100 0.394 0.000 0.798 174 G HN 0.400 nan 8.290 nan 0.000 0.504 175 R N -0.426 120.133 120.500 0.097 0.000 2.200 175 R HA 0.085 4.425 4.340 -0.000 0.000 0.208 175 R C -0.089 176.296 176.300 0.142 0.000 1.033 175 R CA 0.493 56.659 56.100 0.110 0.000 1.000 175 R CB 0.175 30.474 30.300 -0.002 0.000 0.906 175 R HN 0.538 nan 8.270 nan 0.000 0.462 176 D N 0.922 121.354 120.400 0.055 0.000 2.344 176 D HA 0.156 4.796 4.640 -0.000 0.000 0.239 176 D C -1.687 174.493 176.300 -0.199 0.000 1.064 176 D CA -2.594 51.364 54.000 -0.071 0.000 0.829 176 D CB 2.033 42.836 40.800 0.005 0.000 1.129 176 D HN -0.180 nan 8.370 nan 0.000 0.506 177 P HA -0.174 nan 4.420 nan 0.000 0.216 177 P C 0.996 177.974 177.300 -0.537 0.000 1.150 177 P CA 0.909 63.363 63.100 -1.076 0.000 0.837 177 P CB 0.618 30.880 31.700 -2.397 0.000 0.786 178 E N -0.808 119.209 120.200 -0.305 0.000 2.051 178 E HA -0.187 4.163 4.350 -0.000 0.000 0.192 178 E C 1.938 178.584 176.600 0.077 0.000 0.991 178 E CA 1.058 57.473 56.400 0.025 0.000 0.799 178 E CB -0.980 28.800 29.700 0.135 0.000 0.748 178 E HN 0.320 nan 8.360 nan 0.000 0.449 179 W N 1.450 122.714 121.300 -0.061 0.000 2.338 179 W HA -0.246 4.414 4.660 -0.000 0.000 0.304 179 W C 2.140 178.673 176.519 0.023 0.000 1.212 179 W CA 1.801 59.140 57.345 -0.009 0.000 1.264 179 W CB -0.377 29.084 29.460 0.002 0.000 1.142 179 W HN -0.160 nan 8.180 nan 0.000 0.512 180 V N 0.924 120.960 119.914 0.202 0.000 2.255 180 V HA -0.389 3.731 4.120 -0.000 0.000 0.247 180 V C 2.576 178.736 176.094 0.110 0.000 1.051 180 V CA 2.946 65.316 62.300 0.117 0.000 1.018 180 V CB -1.772 30.171 31.823 0.198 0.000 0.641 180 V HN 0.457 nan 8.190 nan 0.000 0.445 181 T N -2.127 112.472 114.554 0.076 0.000 2.833 181 T HA -0.231 4.119 4.350 -0.000 0.000 0.269 181 T C 1.652 176.366 174.700 0.024 0.000 1.054 181 T CA 1.077 63.203 62.100 0.043 0.000 1.135 181 T CB -0.344 68.478 68.868 -0.077 0.000 0.869 181 T HN 0.427 nan 8.240 nan 0.000 0.466 182 Q N 0.356 120.121 119.800 -0.058 0.000 2.515 182 Q HA 0.154 4.494 4.340 -0.000 0.000 0.212 182 Q C 1.990 177.881 176.000 -0.182 0.000 0.970 182 Q CA 0.475 56.212 55.803 -0.110 0.000 0.941 182 Q CB -0.219 28.437 28.738 -0.137 0.000 0.998 182 Q HN 0.388 nan 8.270 nan 0.000 0.518 183 R N -0.558 119.821 120.500 -0.202 0.000 2.236 183 R HA 0.067 4.407 4.340 -0.000 0.000 0.208 183 R C -0.185 175.906 176.300 -0.349 0.000 1.036 183 R CA 0.309 56.176 56.100 -0.389 0.000 1.001 183 R CB 0.176 30.143 30.300 -0.554 0.000 0.896 183 R HN 0.015 nan 8.270 nan 0.000 0.464 184 F N 0.105 120.007 119.950 -0.079 0.000 2.332 184 F HA 0.343 4.870 4.527 -0.000 0.000 0.368 184 F C -1.417 174.370 175.800 -0.021 0.000 1.110 184 F CA -2.917 55.093 58.000 0.017 0.000 1.087 184 F CB 1.662 40.756 39.000 0.156 0.000 1.235 184 F HN -0.126 nan 8.300 nan 0.000 0.470 185 P HA -0.172 nan 4.420 nan 0.000 0.216 185 P C 1.151 178.494 177.300 0.072 0.000 1.150 185 P CA 1.335 64.462 63.100 0.046 0.000 0.837 185 P CB 0.301 32.004 31.700 0.005 0.000 0.786 186 D N -0.777 119.703 120.400 0.133 0.000 2.265 186 D HA -0.079 4.561 4.640 -0.000 0.000 0.208 186 D C 0.794 177.155 176.300 0.102 0.000 0.977 186 D CA 0.751 54.826 54.000 0.125 0.000 0.871 186 D CB -0.186 40.718 40.800 0.173 0.000 0.925 186 D HN 0.242 nan 8.370 nan 0.000 0.485 187 L N 1.141 122.403 121.223 0.064 0.000 2.349 187 L HA 0.149 4.489 4.340 -0.000 0.000 0.275 187 L C 1.058 177.905 176.870 -0.038 0.000 1.115 187 L CA -0.299 54.512 54.840 -0.049 0.000 0.820 187 L CB 1.255 43.184 42.059 -0.217 0.000 1.135 187 L HN -0.073 nan 8.230 nan 0.000 0.445 188 T N -1.034 113.495 114.554 -0.042 0.000 2.944 188 T HA 0.471 4.821 4.350 -0.000 0.000 0.284 188 T C 1.055 175.730 174.700 -0.042 0.000 1.010 188 T CA -0.215 61.868 62.100 -0.028 0.000 1.025 188 T CB 1.860 70.720 68.868 -0.013 0.000 1.079 188 T HN 0.601 nan 8.240 nan 0.000 0.516 189 A N 0.977 123.779 122.820 -0.029 0.000 1.978 189 A HA 0.120 4.440 4.320 -0.000 0.000 0.220 189 A C 2.547 180.110 177.584 -0.033 0.000 1.170 189 A CA 1.969 53.989 52.037 -0.029 0.000 0.636 189 A CB -1.504 17.485 19.000 -0.018 0.000 0.810 189 A HN 1.250 nan 8.150 nan 0.000 0.448 190 A N -0.201 122.602 122.820 -0.029 0.000 1.898 190 A HA -0.138 4.182 4.320 -0.000 0.000 0.216 190 A C 1.786 179.347 177.584 -0.038 0.000 1.181 190 A CA 1.789 53.810 52.037 -0.028 0.000 0.620 190 A CB -0.503 18.488 19.000 -0.016 0.000 0.819 190 A HN 0.440 nan 8.150 nan 0.000 0.442 191 D N -0.319 120.051 120.400 -0.049 0.000 2.117 191 D HA -0.115 4.525 4.640 -0.000 0.000 0.197 191 D C 2.195 178.434 176.300 -0.102 0.000 0.987 191 D CA 1.104 55.059 54.000 -0.076 0.000 0.829 191 D CB -0.321 40.415 40.800 -0.106 0.000 0.961 191 D HN 0.433 nan 8.370 nan 0.000 0.460 192 R N 0.547 120.987 120.500 -0.100 0.000 2.115 192 R HA -0.074 4.266 4.340 -0.000 0.000 0.230 192 R C 1.527 177.798 176.300 -0.048 0.000 1.111 192 R CA 0.967 57.022 56.100 -0.074 0.000 0.976 192 R CB -0.061 30.210 30.300 -0.047 0.000 0.870 192 R HN 0.248 nan 8.270 nan 0.000 0.445 193 D N -0.118 120.247 120.400 -0.059 0.000 2.144 193 D HA -0.081 4.559 4.640 -0.000 0.000 0.200 193 D C 1.908 178.150 176.300 -0.097 0.000 0.978 193 D CA 1.408 55.361 54.000 -0.079 0.000 0.833 193 D CB -0.268 40.496 40.800 -0.061 0.000 0.961 193 D HN 0.370 nan 8.370 nan 0.000 0.470 194 G N 0.845 109.604 108.800 -0.068 0.000 2.422 194 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.218 194 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.218 194 G C 1.816 176.677 174.900 -0.065 0.000 1.140 194 G CA 0.164 45.229 45.100 -0.057 0.000 0.775 194 G HN 0.217 nan 8.290 nan 0.000 0.545 195 L N -0.541 120.653 121.223 -0.048 0.000 2.095 195 L HA 0.094 4.434 4.340 -0.000 0.000 0.204 195 L C 2.880 179.620 176.870 -0.216 0.000 1.080 195 L CA 0.856 55.711 54.840 0.025 0.000 0.759 195 L CB -0.364 41.782 42.059 0.147 0.000 0.914 195 L HN 0.145 nan 8.230 nan 0.000 0.439 196 R N 0.578 120.851 120.500 -0.379 0.000 2.083 196 R HA -0.204 4.136 4.340 -0.000 0.000 0.237 196 R C 2.301 178.029 176.300 -0.953 0.000 1.137 196 R CA 1.611 57.070 56.100 -1.068 0.000 0.951 196 R CB -0.284 29.674 30.300 -0.570 0.000 0.851 196 R HN 0.341 nan 8.270 nan 0.000 0.434 197 A N 0.464 123.006 122.820 -0.462 0.000 2.024 197 A HA -0.216 4.104 4.320 -0.000 0.000 0.220 197 A C 1.991 179.427 177.584 -0.247 0.000 1.164 197 A CA 1.437 53.292 52.037 -0.303 0.000 0.643 197 A CB -0.332 18.566 19.000 -0.170 0.000 0.806 197 A HN 0.523 nan 8.150 nan 0.000 0.451 198 Q N -0.897 118.769 119.800 -0.224 0.000 2.008 198 Q HA -0.109 4.231 4.340 -0.000 0.000 0.196 198 Q C 2.092 178.105 176.000 0.021 0.000 0.973 198 Q CA 1.381 57.148 55.803 -0.061 0.000 0.826 198 Q CB -0.379 28.377 28.738 0.030 0.000 0.894 198 Q HN 1.057 nan 8.270 nan 0.000 0.439 199 W N 1.432 122.765 121.300 0.055 0.000 2.825 199 W HA 0.093 4.753 4.660 -0.000 0.000 0.243 199 W C 0.697 177.266 176.519 0.082 0.000 1.293 199 W CA -0.089 57.310 57.345 0.090 0.000 1.403 199 W CB -0.178 29.331 29.460 0.082 0.000 1.134 199 W HN 0.166 nan 8.180 nan 0.000 0.666 212 D N 1.348 121.778 120.400 0.049 0.000 2.382 212 D HA 0.236 4.876 4.640 -0.000 0.000 0.259 212 D C -0.576 175.777 176.300 0.088 0.000 1.224 212 D CA -1.171 52.874 54.000 0.077 0.000 0.894 212 D CB 1.672 42.531 40.800 0.097 0.000 1.127 212 D HN 0.121 nan 8.370 nan 0.000 0.487 213 P HA -0.037 nan 4.420 nan 0.000 0.233 213 P C 0.567 177.931 177.300 0.107 0.000 1.167 213 P CA -0.137 63.007 63.100 0.074 0.000 0.770 213 P CB 0.005 31.739 31.700 0.057 0.000 0.837 214 F N 2.364 122.310 119.950 -0.006 0.000 2.494 214 F HA 0.165 4.692 4.527 -0.000 0.000 0.369 214 F C 1.033 176.840 175.800 0.013 0.000 1.098 214 F CA -0.427 57.568 58.000 -0.009 0.000 1.154 214 F CB 0.392 39.407 39.000 0.025 0.000 1.103 214 F HN -0.294 nan 8.300 nan 0.000 0.549 215 R N 4.303 124.585 120.500 -0.364 0.000 2.935 215 R HA 0.191 4.531 4.340 -0.000 0.000 0.354 215 R C -0.093 175.949 176.300 -0.430 0.000 1.206 215 R CA -0.228 55.705 56.100 -0.279 0.000 1.082 215 R CB 0.717 30.929 30.300 -0.146 0.000 1.431 215 R HN 0.563 nan 8.270 nan 0.000 0.582 216 S N 0.059 115.239 115.700 -0.867 0.000 2.921 216 S HA 0.491 4.961 4.470 -0.000 0.000 0.315 216 S C -1.425 173.067 174.600 -0.180 0.000 1.087 216 S CA -0.603 57.236 58.200 -0.601 0.000 0.877 216 S CB 1.137 63.868 63.200 -0.782 0.000 1.340 216 S HN 0.361 nan 8.310 nan 0.000 0.622 217 D N -0.968 119.488 120.400 0.093 0.000 2.759 217 D HA 0.316 4.956 4.640 -0.000 0.000 0.321 217 D C 0.652 177.090 176.300 0.230 0.000 1.267 217 D CA 0.092 54.245 54.000 0.254 0.000 0.933 217 D CB 0.313 41.259 40.800 0.243 0.000 1.431 217 D HN 0.397 nan 8.370 nan 0.000 0.504 218 S N -1.200 114.522 115.700 0.036 0.000 2.399 218 S HA -0.208 4.262 4.470 -0.000 0.000 0.231 218 S C 1.678 176.229 174.600 -0.082 0.000 1.022 218 S CA 0.801 58.952 58.200 -0.082 0.000 0.983 218 S CB -1.006 62.026 63.200 -0.280 0.000 0.803 218 S HN 0.520 nan 8.310 nan 0.000 0.480 219 Y N 2.585 122.944 120.300 0.097 0.000 2.181 219 Y HA 0.085 4.635 4.550 -0.000 0.000 0.288 219 Y C 2.996 178.952 175.900 0.092 0.000 1.146 219 Y CA 0.702 58.850 58.100 0.079 0.000 1.164 219 Y CB -1.290 37.203 38.460 0.055 0.000 0.982 219 Y HN 0.400 nan 8.280 nan 0.000 0.515 220 G N 0.064 109.014 108.800 0.250 0.000 2.418 220 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.217 220 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.217 220 G C 1.651 176.667 174.900 0.194 0.000 1.158 220 G CA 1.006 46.215 45.100 0.181 0.000 0.771 220 G HN 0.346 nan 8.290 nan 0.000 0.545 221 L N -0.336 121.028 121.223 0.236 0.000 2.083 221 L HA -0.030 4.310 4.340 -0.000 0.000 0.209 221 L C 2.702 179.707 176.870 0.225 0.000 1.083 221 L CA 0.458 55.469 54.840 0.285 0.000 0.752 221 L CB -0.507 41.764 42.059 0.353 0.000 0.899 221 L HN 0.215 nan 8.230 nan 0.000 0.433 222 L N 0.601 121.927 121.223 0.173 0.000 2.017 222 L HA -0.076 4.264 4.340 -0.000 0.000 0.208 222 L C 2.397 179.349 176.870 0.138 0.000 1.073 222 L CA 2.211 57.135 54.840 0.140 0.000 0.745 222 L CB -1.213 40.915 42.059 0.115 0.000 0.894 222 L HN 0.127 nan 8.230 nan 0.000 0.432 223 G N -0.888 107.999 108.800 0.145 0.000 2.422 223 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.218 223 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.218 223 G C 1.516 176.493 174.900 0.127 0.000 1.146 223 G CA 0.823 45.999 45.100 0.126 0.000 0.769 223 G HN 0.616 nan 8.290 nan 0.000 0.547 224 N N 0.707 119.494 118.700 0.146 0.000 2.188 224 N HA -0.173 4.567 4.740 -0.000 0.000 0.184 224 N C 2.481 178.076 175.510 0.141 0.000 1.018 224 N CA 1.613 54.756 53.050 0.154 0.000 0.858 224 N CB -0.113 38.492 38.487 0.198 0.000 0.989 224 N HN 0.380 nan 8.380 nan 0.000 0.426 225 S N 0.197 115.976 115.700 0.130 0.000 2.382 225 S HA -0.102 4.368 4.470 -0.000 0.000 0.228 225 S C 2.116 176.756 174.600 0.067 0.000 1.027 225 S CA 1.088 59.333 58.200 0.074 0.000 0.991 225 S CB -0.743 62.493 63.200 0.060 0.000 0.823 225 S HN 0.219 nan 8.310 nan 0.000 0.469 226 V N 2.359 122.334 119.914 0.102 0.000 2.427 226 V HA -0.142 3.978 4.120 -0.000 0.000 0.248 226 V C 1.944 178.154 176.094 0.194 0.000 1.051 226 V CA 2.426 64.807 62.300 0.135 0.000 1.048 226 V CB -0.882 31.032 31.823 0.152 0.000 0.666 226 V HN 0.396 nan 8.190 nan 0.000 0.456 227 D N 0.776 121.276 120.400 0.168 0.000 2.123 227 D HA -0.133 4.506 4.640 -0.000 0.000 0.196 227 D C 2.261 178.654 176.300 0.155 0.000 0.992 227 D CA 1.673 55.785 54.000 0.186 0.000 0.833 227 D CB -0.527 40.353 40.800 0.134 0.000 0.954 227 D HN 0.546 nan 8.370 nan 0.000 0.455 228 A N 0.864 123.737 122.820 0.088 0.000 1.948 228 A HA -0.183 4.137 4.320 -0.000 0.000 0.220 228 A C 2.324 179.884 177.584 -0.039 0.000 1.177 228 A CA 1.070 53.124 52.037 0.029 0.000 0.636 228 A CB -0.891 18.106 19.000 -0.006 0.000 0.815 228 A HN 0.275 nan 8.150 nan 0.000 0.449 229 L N -2.500 118.663 121.223 -0.101 0.000 2.353 229 L HA -0.153 4.187 4.340 -0.000 0.000 0.220 229 L C 1.334 177.833 176.870 -0.617 0.000 1.133 229 L CA 0.900 55.529 54.840 -0.351 0.000 0.798 229 L CB -0.331 41.453 42.059 -0.459 0.000 0.922 229 L HN 0.527 nan 8.230 nan 0.000 0.445 230 Y N -1.191 119.118 120.300 0.015 0.000 2.636 230 Y HA 0.261 4.811 4.550 -0.000 0.000 0.260 230 Y C 0.617 176.527 175.900 0.017 0.000 1.177 230 Y CA -0.867 57.242 58.100 0.015 0.000 1.209 230 Y CB 0.417 38.887 38.460 0.017 0.000 1.166 230 Y HN -0.088 nan 8.280 nan 0.000 0.531 231 I N 1.657 122.266 120.570 0.065 0.000 2.379 231 I HA 0.119 4.289 4.170 -0.000 0.000 0.290 231 I C 0.597 176.732 176.117 0.031 0.000 1.063 231 I CA -0.428 60.907 61.300 0.058 0.000 1.351 231 I CB 0.449 38.476 38.000 0.045 0.000 1.410 231 I HN 0.054 nan 8.210 nan 0.000 0.505 232 R N 5.884 126.409 120.500 0.041 0.000 2.590 232 R HA 0.068 4.408 4.340 -0.000 0.000 0.274 232 R C 0.596 176.903 176.300 0.012 0.000 1.061 232 R CA 0.366 56.481 56.100 0.025 0.000 1.081 232 R CB 0.167 30.485 30.300 0.031 0.000 0.984 232 R HN 0.460 nan 8.270 nan 0.000 0.448 233 E N 1.049 121.251 120.200 0.003 0.000 2.586 233 E HA -0.348 4.002 4.350 -0.000 0.000 0.259 233 E C 0.785 177.387 176.600 0.004 0.000 1.107 233 E CA 1.124 57.523 56.400 -0.000 0.000 0.754 233 E CB -1.245 28.451 29.700 -0.006 0.000 1.335 233 E HN 0.738 nan 8.360 nan 0.000 0.411 234 R N 0.759 121.260 120.500 0.001 0.000 2.088 234 R HA -0.116 4.224 4.340 -0.000 0.000 0.232 234 R C 2.497 178.804 176.300 0.011 0.000 1.136 234 R CA 1.860 57.963 56.100 0.005 0.000 0.926 234 R CB -0.314 29.980 30.300 -0.011 0.000 0.837 234 R HN 0.324 nan 8.270 nan 0.000 0.429 235 L N 0.193 121.416 121.223 0.000 0.000 2.046 235 L HA -0.102 4.238 4.340 -0.000 0.000 0.208 235 L C -0.667 176.218 176.870 0.026 0.000 1.077 235 L CA 1.214 56.059 54.840 0.007 0.000 0.747 235 L CB -1.213 40.842 42.059 -0.007 0.000 0.896 235 L HN 0.276 nan 8.230 nan 0.000 0.432 236 P HA -0.169 nan 4.420 nan 0.000 0.216 236 P C 1.380 178.725 177.300 0.076 0.000 1.153 236 P CA 1.366 64.491 63.100 0.042 0.000 0.848 236 P CB 0.047 31.760 31.700 0.022 0.000 0.787 237 K N -1.101 119.332 120.400 0.054 0.000 2.057 237 K HA -0.116 4.204 4.320 -0.000 0.000 0.207 237 K C 1.899 178.577 176.600 0.131 0.000 1.049 237 K CA 1.051 57.385 56.287 0.078 0.000 0.931 237 K CB -0.754 31.770 32.500 0.040 0.000 0.714 237 K HN 0.024 nan 8.250 nan 0.000 0.440 238 L N 1.414 122.689 121.223 0.088 0.000 2.017 238 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 238 L C 2.176 179.093 176.870 0.079 0.000 1.073 238 L CA 1.627 56.515 54.840 0.080 0.000 0.745 238 L CB -0.510 41.579 42.059 0.050 0.000 0.894 238 L HN 0.097 nan 8.230 nan 0.000 0.432 239 R N -2.180 118.365 120.500 0.074 0.000 2.081 239 R HA -0.238 4.102 4.340 -0.000 0.000 0.235 239 R C 2.258 178.598 176.300 0.067 0.000 1.131 239 R CA 1.710 57.844 56.100 0.055 0.000 0.960 239 R CB -0.708 29.622 30.300 0.050 0.000 0.856 239 R HN 0.325 nan 8.270 nan 0.000 0.436 240 Y N 2.346 122.647 120.300 0.001 0.000 2.145 240 Y HA -0.259 4.291 4.550 -0.000 0.000 0.286 240 Y C 1.779 177.679 175.900 0.001 0.000 1.145 240 Y CA 1.837 59.937 58.100 -0.000 0.000 1.148 240 Y CB -0.182 38.280 38.460 0.003 0.000 0.981 240 Y HN 0.017 nan 8.280 nan 0.000 0.507 241 D N 0.165 120.653 120.400 0.147 0.000 2.123 241 D HA -0.197 4.443 4.640 -0.000 0.000 0.196 241 D C 2.081 178.369 176.300 -0.020 0.000 0.992 241 D CA 1.512 55.555 54.000 0.071 0.000 0.833 241 D CB -0.335 40.538 40.800 0.122 0.000 0.954 241 D HN 0.344 nan 8.370 nan 0.000 0.455 242 K N 0.116 120.507 120.400 -0.015 0.000 2.032 242 K HA -0.225 4.095 4.320 -0.000 0.000 0.209 242 K C 2.153 178.696 176.600 -0.096 0.000 1.048 242 K CA 1.367 57.627 56.287 -0.046 0.000 0.927 242 K CB -0.000 32.481 32.500 -0.030 0.000 0.712 242 K HN -0.066 nan 8.250 nan 0.000 0.441 243 Q N 0.817 120.541 119.800 -0.127 0.000 2.061 243 Q HA -0.176 4.164 4.340 -0.000 0.000 0.204 243 Q C 1.956 177.835 176.000 -0.203 0.000 0.984 243 Q CA 1.481 57.186 55.803 -0.162 0.000 0.846 243 Q CB -0.312 28.312 28.738 -0.190 0.000 0.902 243 Q HN 0.283 nan 8.270 nan 0.000 0.421 244 L N -0.190 120.858 121.223 -0.293 0.000 2.042 244 L HA -0.108 4.232 4.340 -0.000 0.000 0.210 244 L C 1.949 178.720 176.870 -0.165 0.000 1.076 244 L CA 1.943 56.616 54.840 -0.279 0.000 0.749 244 L CB -0.465 41.388 42.059 -0.343 0.000 0.893 244 L HN 0.365 nan 8.230 nan 0.000 0.432 245 V N -2.884 116.971 119.914 -0.099 0.000 3.633 245 V HA 0.452 4.572 4.120 -0.000 0.000 0.283 245 V C 1.420 177.502 176.094 -0.019 0.000 1.305 245 V CA 0.208 62.508 62.300 0.001 0.000 1.153 245 V CB -1.090 30.862 31.823 0.216 0.000 0.950 245 V HN 0.570 nan 8.190 nan 0.000 0.432 246 G N 0.537 109.288 108.800 -0.082 0.000 2.283 246 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.280 246 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.280 246 G C 0.001 174.814 174.900 -0.145 0.000 1.029 246 G CA 0.428 45.470 45.100 -0.095 0.000 0.840 246 G HN 0.863 nan 8.290 nan 0.000 0.505 247 V N -0.055 119.746 119.914 -0.188 0.000 2.532 247 V HA 0.790 4.910 4.120 -0.000 0.000 0.295 247 V C 0.591 176.588 176.094 -0.161 0.000 1.041 247 V CA -0.123 62.024 62.300 -0.255 0.000 0.926 247 V CB 1.915 33.510 31.823 -0.380 0.000 0.992 247 V HN 0.328 nan 8.190 nan 0.000 0.457 248 T N 2.400 116.866 114.554 -0.147 0.000 2.893 248 T HA 0.299 4.649 4.350 -0.000 0.000 0.291 248 T C 0.827 175.483 174.700 -0.074 0.000 1.028 248 T CA -0.559 61.485 62.100 -0.094 0.000 0.995 248 T CB 2.019 70.839 68.868 -0.080 0.000 1.051 248 T HN 0.758 nan 8.240 nan 0.000 0.470 249 E N 0.910 121.084 120.200 -0.043 0.000 2.265 249 E HA -0.106 4.244 4.350 -0.000 0.000 0.196 249 E C 1.460 178.043 176.600 -0.028 0.000 0.996 249 E CA 0.813 57.201 56.400 -0.020 0.000 0.832 249 E CB 0.095 29.791 29.700 -0.007 0.000 0.756 249 E HN 0.355 nan 8.360 nan 0.000 0.491 250 R N 0.913 121.391 120.500 -0.037 0.000 2.328 250 R HA -0.033 4.307 4.340 -0.000 0.000 0.206 250 R C 0.607 176.882 176.300 -0.041 0.000 0.990 250 R CA 0.579 56.658 56.100 -0.035 0.000 1.085 250 R CB -0.036 30.245 30.300 -0.031 0.000 0.998 250 R HN 0.337 nan 8.270 nan 0.000 0.484 251 E N -1.389 118.778 120.200 -0.055 0.000 2.722 251 E HA 0.053 4.403 4.350 -0.000 0.000 0.179 251 E C -0.483 176.081 176.600 -0.060 0.000 0.918 251 E CA -0.247 56.120 56.400 -0.056 0.000 1.334 251 E CB 0.463 30.107 29.700 -0.095 0.000 1.064 251 E HN 0.106 nan 8.360 nan 0.000 0.513 252 S N -0.823 114.849 115.700 -0.046 0.000 2.727 252 S HA 0.381 4.851 4.470 -0.000 0.000 0.278 252 S C -0.648 173.952 174.600 -0.000 0.000 1.186 252 S CA -0.755 57.461 58.200 0.027 0.000 0.836 252 S CB 0.242 63.414 63.200 -0.046 0.000 1.186 252 S HN 0.088 nan 8.310 nan 0.000 0.499 253 Y N 0.420 120.879 120.300 0.265 0.000 2.461 253 Y HA 0.376 4.926 4.550 -0.000 0.000 0.277 253 Y C 0.792 176.763 175.900 0.119 0.000 1.182 253 Y CA -0.458 57.745 58.100 0.171 0.000 1.276 253 Y CB -0.016 38.555 38.460 0.184 0.000 1.087 253 Y HN 0.411 nan 8.280 nan 0.000 0.519 254 V N 2.106 122.149 119.914 0.216 0.000 2.557 254 V HA -0.118 4.002 4.120 -0.000 0.000 0.301 254 V C 1.142 177.290 176.094 0.090 0.000 1.026 254 V CA 0.311 62.694 62.300 0.139 0.000 1.137 254 V CB 0.796 32.660 31.823 0.067 0.000 0.917 254 V HN 0.288 nan 8.190 nan 0.000 0.484 255 K N 3.370 123.811 120.400 0.068 0.000 2.242 255 K HA 0.249 4.569 4.320 -0.000 0.000 0.200 255 K C 1.156 177.763 176.600 0.012 0.000 1.050 255 K CA 0.867 57.171 56.287 0.028 0.000 0.981 255 K CB -0.246 32.250 32.500 -0.007 0.000 0.795 255 K HN 0.760 nan 8.250 nan 0.000 0.477 256 A N 0.000 122.829 122.820 0.016 0.000 2.254 256 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 256 A CA 0.000 52.043 52.037 0.010 0.000 0.836 256 A CB 0.000 19.014 19.000 0.024 0.000 0.831 256 A HN 0.000 nan 8.150 nan 0.000 0.486