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 3ghp_1_B DATA FIRST_RESID 6 DATA SEQUENCE MIKASYITMG YDKNAAEVGE IIKATVKINK ITNFSGYQVN IKYDPTVLQA DATA SEQUENCE VNPKTGVAYT NSSLPTSGEL LVSEDYGPIV QGVHKISEGI LNLSRSYTAL DATA SEQUENCE EVYRASESPE ETGTLAVVGF KVLQKKATTV VFEDSETMPN GITGTTLFNW DATA SEQUENCE YGNRIQSGYF VIQPGEINSA PIATATPTTK PTA 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 6 M HA 0.000 nan 4.480 nan 0.000 0.227 6 M C 0.000 176.300 176.300 -0.001 0.000 1.140 6 M CA 0.000 55.292 55.300 -0.013 0.000 0.988 6 M CB 0.000 32.589 32.600 -0.018 0.000 1.302 7 I N -0.918 119.664 120.570 0.020 0.000 3.493 7 I HA 0.420 4.590 4.170 0.000 0.000 0.315 7 I C 0.100 176.251 176.117 0.056 0.000 1.202 7 I CA -0.647 60.687 61.300 0.056 0.000 0.943 7 I CB 1.071 39.124 38.000 0.088 0.000 1.349 7 I HN 0.279 nan 8.210 nan 0.000 0.480 8 K N 2.114 122.558 120.400 0.073 0.000 4.259 8 K HA 0.785 5.105 4.320 0.000 0.000 0.182 8 K C 0.700 177.377 176.600 0.130 0.000 1.151 8 K CA 0.588 56.955 56.287 0.135 0.000 1.809 8 K CB -0.141 32.427 32.500 0.114 0.000 2.506 8 K HN 1.419 nan 8.250 nan 0.000 0.516 9 A N 0.426 123.271 122.820 0.041 0.000 5.721 9 A HA -0.131 4.189 4.320 0.000 0.000 0.232 9 A C -0.369 177.152 177.584 -0.106 0.000 2.375 9 A CA 0.313 52.344 52.037 -0.009 0.000 0.704 9 A CB -2.075 16.948 19.000 0.039 0.000 0.895 9 A HN 0.526 nan 8.150 nan 0.000 0.331 10 S N 0.995 116.670 115.700 -0.041 0.000 2.409 10 S HA 0.620 5.090 4.470 0.000 0.000 0.308 10 S C -0.538 174.089 174.600 0.046 0.000 1.080 10 S CA 0.629 58.778 58.200 -0.084 0.000 1.081 10 S CB -0.495 62.708 63.200 0.005 0.000 1.009 10 S HN 1.571 nan 8.310 nan 0.000 0.502 11 Y N 0.992 121.302 120.300 0.018 0.000 2.677 11 Y HA 0.777 5.327 4.550 -0.001 0.000 0.334 11 Y C -1.043 174.818 175.900 -0.066 0.000 1.154 11 Y CA -1.820 56.316 58.100 0.060 0.000 1.070 11 Y CB 0.851 39.344 38.460 0.056 0.000 1.294 11 Y HN 0.380 nan 8.280 nan 0.000 0.475 12 I N 1.014 121.770 120.570 0.310 0.000 2.689 12 I HA 0.726 4.896 4.170 0.000 0.000 0.299 12 I C -1.022 175.188 176.117 0.156 0.000 1.059 12 I CA -0.299 61.072 61.300 0.118 0.000 1.055 12 I CB 2.284 40.164 38.000 -0.201 0.000 1.243 12 I HN 0.997 nan 8.210 nan 0.000 0.425 13 T N 6.412 121.062 114.554 0.160 0.000 2.762 13 T HA 0.517 4.867 4.350 0.000 0.000 0.301 13 T C -1.533 173.294 174.700 0.212 0.000 1.299 13 T CA -0.679 61.505 62.100 0.140 0.000 1.005 13 T CB 1.661 70.478 68.868 -0.084 0.000 1.377 13 T HN 0.589 nan 8.240 nan 0.000 0.504 14 M N 1.602 121.264 119.600 0.104 0.000 2.326 14 M HA 0.584 5.064 4.480 0.000 0.000 0.306 14 M C -0.259 175.903 176.300 -0.230 0.000 1.054 14 M CA -0.703 54.560 55.300 -0.061 0.000 0.922 14 M CB 1.986 34.464 32.600 -0.204 0.000 1.632 14 M HN 0.810 nan 8.290 nan 0.000 0.436 15 G N 2.683 111.361 108.800 -0.204 0.000 2.461 15 G HA2 0.635 4.595 3.960 0.000 0.000 0.323 15 G HA3 0.635 4.595 3.960 0.000 0.000 0.323 15 G C -1.621 173.157 174.900 -0.204 0.000 1.229 15 G CA -0.252 44.710 45.100 -0.230 0.000 0.941 15 G HN 0.541 nan 8.290 nan 0.000 0.477 16 Y N 0.840 121.135 120.300 -0.008 0.000 2.316 16 Y HA 0.221 4.771 4.550 0.000 0.000 0.324 16 Y C 1.645 177.544 175.900 -0.001 0.000 1.267 16 Y CA -1.046 57.053 58.100 -0.003 0.000 1.311 16 Y CB 1.175 39.628 38.460 -0.011 0.000 1.267 16 Y HN 0.627 nan 8.280 nan 0.000 0.516 17 D N 0.363 120.873 120.400 0.183 0.000 2.154 17 D HA -0.049 4.591 4.640 0.000 0.000 0.211 17 D C 0.198 176.548 176.300 0.084 0.000 0.977 17 D CA 0.793 54.851 54.000 0.096 0.000 0.869 17 D CB -0.110 40.729 40.800 0.066 0.000 1.022 17 D HN 0.245 nan 8.370 nan 0.000 0.461 18 K N 0.442 120.884 120.400 0.070 0.000 2.156 18 K HA 0.183 4.503 4.320 0.000 0.000 0.271 18 K C 0.529 177.142 176.600 0.023 0.000 0.995 18 K CA -0.500 55.805 56.287 0.031 0.000 0.890 18 K CB 1.392 33.892 32.500 0.000 0.000 1.073 18 K HN -0.222 nan 8.250 nan 0.000 0.454 19 N N 2.002 120.714 118.700 0.020 0.000 2.216 19 N HA 0.021 4.761 4.740 0.000 0.000 0.183 19 N C -0.919 174.558 175.510 -0.055 0.000 1.017 19 N CA 1.130 54.190 53.050 0.016 0.000 0.861 19 N CB 0.184 38.685 38.487 0.022 0.000 0.986 19 N HN 0.589 nan 8.380 nan 0.000 0.428 20 A N -1.367 121.419 122.820 -0.057 0.000 2.574 20 A HA 0.815 5.135 4.320 0.000 0.000 0.297 20 A C -1.452 176.096 177.584 -0.060 0.000 1.062 20 A CA -0.154 51.837 52.037 -0.076 0.000 0.686 20 A CB 1.359 20.327 19.000 -0.055 0.000 1.285 20 A HN 0.271 nan 8.150 nan 0.000 0.403 21 A N 0.820 123.600 122.820 -0.067 0.000 2.569 21 A HA 0.842 5.162 4.320 0.000 0.000 0.290 21 A C -0.858 176.702 177.584 -0.040 0.000 1.136 21 A CA -0.575 51.434 52.037 -0.047 0.000 0.710 21 A CB 0.979 19.951 19.000 -0.046 0.000 1.303 21 A HN 0.694 nan 8.150 nan 0.000 0.413 22 E N -0.035 120.148 120.200 -0.028 0.000 2.280 22 E HA 0.435 4.785 4.350 0.000 0.000 0.261 22 E C -0.083 176.506 176.600 -0.019 0.000 1.088 22 E CA -0.624 55.763 56.400 -0.022 0.000 0.915 22 E CB 1.038 30.729 29.700 -0.016 0.000 1.141 22 E HN 0.414 nan 8.360 nan 0.000 0.433 23 V N 0.811 120.717 119.914 -0.015 0.000 2.694 23 V HA 0.179 4.299 4.120 0.000 0.000 0.306 23 V C 1.577 177.667 176.094 -0.006 0.000 1.054 23 V CA 1.444 63.739 62.300 -0.010 0.000 1.161 23 V CB 0.017 31.836 31.823 -0.007 0.000 0.916 23 V HN 0.997 nan 8.190 nan 0.000 0.490 24 G N 3.022 111.821 108.800 -0.002 0.000 2.205 24 G HA2 -0.241 3.719 3.960 0.000 0.000 0.261 24 G HA3 -0.241 3.719 3.960 0.000 0.000 0.261 24 G C 0.096 174.995 174.900 -0.002 0.000 0.980 24 G CA 0.402 45.502 45.100 -0.000 0.000 0.632 24 G HN 0.720 nan 8.290 nan 0.000 0.533 25 E N -0.083 120.113 120.200 -0.007 0.000 2.319 25 E HA 0.612 4.962 4.350 0.000 0.000 0.268 25 E C 0.413 177.007 176.600 -0.010 0.000 1.050 25 E CA -0.623 55.772 56.400 -0.009 0.000 0.878 25 E CB 1.192 30.885 29.700 -0.012 0.000 1.066 25 E HN 0.344 nan 8.360 nan 0.000 0.406 26 I N 2.741 123.306 120.570 -0.009 0.000 2.437 26 I HA 0.298 4.468 4.170 0.000 0.000 0.298 26 I C -0.133 175.981 176.117 -0.006 0.000 0.984 26 I CA -0.604 60.690 61.300 -0.010 0.000 1.214 26 I CB 1.033 39.022 38.000 -0.018 0.000 1.365 26 I HN 0.318 nan 8.210 nan 0.000 0.469 27 I N 5.758 126.333 120.570 0.008 0.000 2.355 27 I HA 0.222 4.392 4.170 0.000 0.000 0.288 27 I C -0.124 176.032 176.117 0.066 0.000 0.999 27 I CA -0.778 60.535 61.300 0.023 0.000 1.163 27 I CB 1.193 39.169 38.000 -0.039 0.000 1.316 27 I HN 0.442 nan 8.210 nan 0.000 0.454 28 K N 5.665 126.103 120.400 0.062 0.000 2.378 28 K HA 0.410 4.730 4.320 0.000 0.000 0.288 28 K C -0.057 176.627 176.600 0.140 0.000 1.057 28 K CA -0.152 56.172 56.287 0.061 0.000 0.971 28 K CB 0.831 33.355 32.500 0.040 0.000 0.975 28 K HN 0.656 nan 8.250 nan 0.000 0.475 29 A N 3.469 126.372 122.820 0.138 0.000 2.322 29 A HA 0.234 4.554 4.320 0.000 0.000 0.327 29 A C -0.319 177.296 177.584 0.053 0.000 1.394 29 A CA -0.550 51.597 52.037 0.184 0.000 0.921 29 A CB 0.598 19.793 19.000 0.324 0.000 1.153 29 A HN 0.561 nan 8.150 nan 0.000 0.523 30 T N 2.369 116.936 114.554 0.021 0.000 2.767 30 T HA 0.410 4.761 4.350 0.000 0.000 0.288 30 T C 0.182 174.876 174.700 -0.010 0.000 0.963 30 T CA -0.073 62.029 62.100 0.002 0.000 1.019 30 T CB 0.851 69.722 68.868 0.005 0.000 0.923 30 T HN 0.374 nan 8.240 nan 0.000 0.468 31 V N 6.114 126.024 119.914 -0.007 0.000 2.583 31 V HA 0.475 4.595 4.120 0.000 0.000 0.287 31 V C 0.190 176.263 176.094 -0.035 0.000 1.051 31 V CA -0.288 62.017 62.300 0.008 0.000 1.010 31 V CB 0.676 32.471 31.823 -0.047 0.000 0.988 31 V HN 0.862 nan 8.190 nan 0.000 0.478 32 K N 5.523 125.915 120.400 -0.014 0.000 2.542 32 K HA 0.749 5.069 4.320 0.000 0.000 0.259 32 K C -1.228 175.344 176.600 -0.048 0.000 0.932 32 K CA -0.846 55.420 56.287 -0.035 0.000 0.820 32 K CB 2.650 35.160 32.500 0.017 0.000 1.345 32 K HN 0.624 nan 8.250 nan 0.000 0.432 33 I N -1.041 119.429 120.570 -0.167 0.000 2.646 33 I HA 0.573 4.743 4.170 0.000 0.000 0.299 33 I C -1.494 174.409 176.117 -0.358 0.000 1.036 33 I CA -0.784 60.340 61.300 -0.292 0.000 1.074 33 I CB 2.256 39.931 38.000 -0.542 0.000 1.258 33 I HN 0.658 nan 8.210 nan 0.000 0.430 34 N N 3.804 122.108 118.700 -0.661 0.000 2.372 34 N HA 0.339 5.079 4.740 0.000 0.000 0.285 34 N C -1.239 173.961 175.510 -0.517 0.000 1.008 34 N CA -0.539 52.104 53.050 -0.678 0.000 0.880 34 N CB 1.136 38.942 38.487 -1.135 0.000 1.239 34 N HN 0.644 nan 8.380 nan 0.000 0.484 35 K N 2.569 122.781 120.400 -0.313 0.000 4.075 35 K HA -0.156 4.164 4.320 0.000 0.000 0.278 35 K C -0.665 175.798 176.600 -0.227 0.000 0.862 35 K CA 0.514 56.670 56.287 -0.219 0.000 0.762 35 K CB -1.107 31.294 32.500 -0.164 0.000 1.660 35 K HN 0.483 nan 8.250 nan 0.000 0.437 36 I N 2.126 122.548 120.570 -0.247 0.000 2.307 36 I HA 0.040 4.210 4.170 0.000 0.000 0.289 36 I C 0.933 176.966 176.117 -0.140 0.000 1.021 36 I CA -0.105 61.055 61.300 -0.233 0.000 1.224 36 I CB 1.126 38.906 38.000 -0.368 0.000 1.376 36 I HN 0.136 nan 8.210 nan 0.000 0.470 37 T N 7.525 122.005 114.554 -0.124 0.000 2.793 37 T HA 0.014 4.364 4.350 0.000 0.000 0.289 37 T C 0.760 175.338 174.700 -0.204 0.000 0.956 37 T CA 0.268 62.285 62.100 -0.138 0.000 1.177 37 T CB -0.383 68.429 68.868 -0.094 0.000 0.897 37 T HN 0.545 nan 8.240 nan 0.000 0.533 38 N N 1.112 119.576 118.700 -0.394 0.000 2.747 38 N HA -0.186 4.554 4.740 0.000 0.000 0.249 38 N C -0.257 174.988 175.510 -0.442 0.000 1.107 38 N CA 0.351 52.890 53.050 -0.853 0.000 0.707 38 N CB -2.055 35.833 38.487 -0.999 0.000 1.054 38 N HN 0.766 nan 8.380 nan 0.000 0.555 39 F N 1.248 121.037 119.950 -0.269 0.000 2.623 39 F HA 0.029 4.555 4.527 -0.002 0.000 0.383 39 F C 1.528 177.421 175.800 0.155 0.000 1.077 39 F CA 1.108 59.074 58.000 -0.057 0.000 1.268 39 F CB 0.566 39.532 39.000 -0.056 0.000 1.053 39 F HN 0.225 nan 8.300 nan 0.000 0.571 40 S N 3.114 118.636 115.700 -0.296 0.000 2.787 40 S HA 0.581 5.051 4.470 0.000 0.000 0.255 40 S C 0.122 174.418 174.600 -0.507 0.000 1.051 40 S CA 0.046 58.159 58.200 -0.144 0.000 1.124 40 S CB 0.436 63.838 63.200 0.337 0.000 1.104 40 S HN 1.184 nan 8.310 nan 0.000 0.623 41 G N 0.749 109.043 108.800 -0.844 0.000 2.377 41 G HA2 0.460 4.420 3.960 0.000 0.000 0.297 41 G HA3 0.460 4.420 3.960 0.000 0.000 0.297 41 G C -1.723 173.334 174.900 0.261 0.000 1.547 41 G CA -0.593 44.278 45.100 -0.382 0.000 0.833 41 G HN 0.712 nan 8.290 nan 0.000 0.583 42 Y N -1.050 119.424 120.300 0.290 0.000 2.576 42 Y HA 0.878 5.428 4.550 -0.001 0.000 0.346 42 Y C -0.593 175.480 175.900 0.288 0.000 1.018 42 Y CA -1.289 57.034 58.100 0.372 0.000 1.050 42 Y CB 2.230 40.915 38.460 0.375 0.000 1.280 42 Y HN 0.716 nan 8.280 nan 0.000 0.474 43 Q N 3.126 123.115 119.800 0.315 0.000 2.305 43 Q HA 0.709 5.049 4.340 0.000 0.000 0.271 43 Q C -2.040 174.180 176.000 0.366 0.000 1.046 43 Q CA -1.044 54.900 55.803 0.236 0.000 0.798 43 Q CB 2.904 31.755 28.738 0.188 0.000 1.286 43 Q HN 1.062 nan 8.270 nan 0.000 0.435 44 V N 0.733 120.905 119.914 0.430 0.000 3.007 44 V HA 0.724 4.844 4.120 0.000 0.000 0.311 44 V C -1.480 174.835 176.094 0.369 0.000 1.120 44 V CA -0.920 61.634 62.300 0.422 0.000 0.980 44 V CB 2.181 34.342 31.823 0.564 0.000 1.033 44 V HN 0.838 nan 8.190 nan 0.000 0.429 45 N N 2.213 121.131 118.700 0.364 0.000 2.483 45 N HA 0.668 5.408 4.740 0.000 0.000 0.267 45 N C -1.335 174.339 175.510 0.274 0.000 0.998 45 N CA -0.433 52.787 53.050 0.283 0.000 0.918 45 N CB 1.126 39.747 38.487 0.223 0.000 1.215 45 N HN 0.866 nan 8.380 nan 0.000 0.500 46 I N 1.740 122.438 120.570 0.214 0.000 2.465 46 I HA 0.350 4.520 4.170 0.000 0.000 0.291 46 I C -0.185 176.043 176.117 0.184 0.000 1.014 46 I CA -1.041 60.337 61.300 0.129 0.000 1.093 46 I CB 1.833 39.867 38.000 0.057 0.000 1.267 46 I HN 0.270 nan 8.210 nan 0.000 0.431 47 K N 6.724 127.205 120.400 0.135 0.000 2.159 47 K HA 0.572 4.892 4.320 0.000 0.000 0.266 47 K C -1.348 175.350 176.600 0.163 0.000 0.975 47 K CA -0.324 56.042 56.287 0.133 0.000 0.865 47 K CB 0.869 33.405 32.500 0.060 0.000 1.087 47 K HN 0.494 nan 8.250 nan 0.000 0.446 48 Y N -0.994 119.272 120.300 -0.056 0.000 2.677 48 Y HA 0.537 5.087 4.550 -0.000 0.000 0.334 48 Y C -1.011 174.835 175.900 -0.091 0.000 1.154 48 Y CA -1.444 56.568 58.100 -0.147 0.000 1.070 48 Y CB 1.139 39.427 38.460 -0.288 0.000 1.294 48 Y HN 0.441 nan 8.280 nan 0.000 0.475 49 D N 1.906 122.244 120.400 -0.103 0.000 2.396 49 D HA 0.381 5.021 4.640 0.000 0.000 0.225 49 D C -2.081 174.145 176.300 -0.122 0.000 1.121 49 D CA -2.807 51.102 54.000 -0.152 0.000 0.853 49 D CB 1.637 42.392 40.800 -0.076 0.000 1.043 49 D HN 0.308 nan 8.370 nan 0.000 0.500 50 P HA -0.049 nan 4.420 nan 0.000 0.226 50 P C 0.977 178.276 177.300 -0.000 0.000 1.153 50 P CA 0.952 63.971 63.100 -0.134 0.000 0.777 50 P CB 0.122 31.702 31.700 -0.201 0.000 0.794 51 T N -5.150 109.388 114.554 -0.026 0.000 3.107 51 T HA 0.147 4.497 4.350 0.000 0.000 0.249 51 T C 1.265 175.968 174.700 0.004 0.000 1.096 51 T CA 0.198 62.294 62.100 -0.006 0.000 1.012 51 T CB -0.588 68.268 68.868 -0.020 0.000 0.977 51 T HN -0.108 nan 8.240 nan 0.000 0.527 52 V N -0.051 119.870 119.914 0.012 0.000 3.219 52 V HA 0.483 4.603 4.120 0.000 0.000 0.240 52 V C 0.318 176.429 176.094 0.027 0.000 1.222 52 V CA 0.134 62.437 62.300 0.005 0.000 1.181 52 V CB 0.334 32.142 31.823 -0.025 0.000 0.941 52 V HN 0.390 nan 8.190 nan 0.000 0.471 53 L N 0.506 121.782 121.223 0.089 0.000 2.388 53 L HA 0.603 4.943 4.340 0.000 0.000 0.264 53 L C -0.790 176.256 176.870 0.292 0.000 0.998 53 L CA -0.255 54.665 54.840 0.134 0.000 0.817 53 L CB 2.282 44.351 42.059 0.017 0.000 1.338 53 L HN 0.108 nan 8.230 nan 0.000 0.414 54 Q N 1.763 121.694 119.800 0.218 0.000 2.316 54 Q HA 0.640 4.980 4.340 0.000 0.000 0.264 54 Q C -0.696 175.269 176.000 -0.057 0.000 0.987 54 Q CA -0.777 55.127 55.803 0.169 0.000 0.852 54 Q CB 2.197 30.989 28.738 0.091 0.000 1.287 54 Q HN 0.782 nan 8.270 nan 0.000 0.448 55 A N 3.670 126.312 122.820 -0.297 0.000 2.476 55 A HA 0.410 4.730 4.320 0.000 0.000 0.275 55 A C -0.194 176.980 177.584 -0.682 0.000 1.133 55 A CA -0.131 51.358 52.037 -0.913 0.000 0.797 55 A CB -0.442 17.951 19.000 -1.012 0.000 1.081 55 A HN 0.550 nan 8.150 nan 0.000 0.510 56 V N 1.576 121.094 119.914 -0.660 0.000 2.962 56 V HA 0.467 4.587 4.120 0.000 0.000 0.313 56 V C 0.215 176.334 176.094 0.041 0.000 1.099 56 V CA -1.448 60.763 62.300 -0.149 0.000 0.971 56 V CB 1.722 33.499 31.823 -0.076 0.000 1.028 56 V HN 0.840 nan 8.190 nan 0.000 0.430 57 N N 3.186 122.089 118.700 0.339 0.000 2.411 57 N HA 0.095 4.835 4.740 0.000 0.000 0.261 57 N C -1.692 173.864 175.510 0.077 0.000 1.248 57 N CA -0.709 52.496 53.050 0.258 0.000 0.885 57 N CB 1.772 40.321 38.487 0.102 0.000 1.062 57 N HN 0.507 nan 8.380 nan 0.000 0.471 58 P HA -0.151 nan 4.420 nan 0.000 0.220 58 P C 0.974 178.276 177.300 0.003 0.000 1.148 58 P CA 1.477 64.571 63.100 -0.010 0.000 0.803 58 P CB 0.245 31.941 31.700 -0.007 0.000 0.782 59 K N -1.210 119.198 120.400 0.014 0.000 2.240 59 K HA 0.070 4.390 4.320 0.000 0.000 0.202 59 K C 1.738 178.345 176.600 0.011 0.000 1.053 59 K CA 1.757 58.051 56.287 0.011 0.000 0.973 59 K CB -1.581 30.926 32.500 0.012 0.000 0.924 59 K HN 0.126 nan 8.250 nan 0.000 0.477 60 T N -2.307 112.256 114.554 0.016 0.000 3.055 60 T HA 0.164 4.514 4.350 0.000 0.000 0.265 60 T C 1.704 176.414 174.700 0.017 0.000 1.111 60 T CA 1.156 63.264 62.100 0.014 0.000 1.118 60 T CB -0.384 68.491 68.868 0.012 0.000 0.909 60 T HN 0.504 nan 8.240 nan 0.000 0.501 61 G N 0.723 109.536 108.800 0.021 0.000 2.377 61 G HA2 -0.323 3.637 3.960 0.000 0.000 0.250 61 G HA3 -0.323 3.637 3.960 0.000 0.000 0.250 61 G C 0.437 175.358 174.900 0.034 0.000 1.039 61 G CA 0.259 45.369 45.100 0.017 0.000 0.625 61 G HN 1.190 nan 8.290 nan 0.000 0.526 62 V N 2.303 122.241 119.914 0.041 0.000 2.555 62 V HA 0.378 4.498 4.120 0.000 0.000 0.299 62 V C 1.247 177.402 176.094 0.102 0.000 1.012 62 V CA 0.809 63.139 62.300 0.051 0.000 1.180 62 V CB -0.133 31.707 31.823 0.029 0.000 0.887 62 V HN 1.824 nan 8.190 nan 0.000 0.476 63 A N 6.977 129.855 122.820 0.096 0.000 2.492 63 A HA 0.347 4.667 4.320 0.000 0.000 0.236 63 A C -0.458 177.264 177.584 0.230 0.000 1.078 63 A CA 0.042 52.162 52.037 0.139 0.000 0.773 63 A CB -0.001 19.055 19.000 0.094 0.000 1.023 63 A HN 0.878 nan 8.150 nan 0.000 0.504 64 Y N 0.421 120.714 120.300 -0.012 0.000 2.308 64 Y HA 0.397 4.947 4.550 -0.000 0.000 0.329 64 Y C 1.547 177.490 175.900 0.071 0.000 1.111 64 Y CA -0.108 58.000 58.100 0.012 0.000 1.179 64 Y CB 1.256 39.688 38.460 -0.046 0.000 1.201 64 Y HN 0.897 nan 8.280 nan 0.000 0.483 65 T N -1.369 113.292 114.554 0.178 0.000 2.865 65 T HA 0.172 4.522 4.350 0.000 0.000 0.302 65 T C 0.691 175.542 174.700 0.252 0.000 1.078 65 T CA -0.778 61.417 62.100 0.158 0.000 0.942 65 T CB 0.462 69.375 68.868 0.074 0.000 1.387 65 T HN 0.511 nan 8.240 nan 0.000 0.557 66 N N 0.474 119.270 118.700 0.159 0.000 2.416 66 N HA 0.209 4.949 4.740 0.000 0.000 0.215 66 N C 0.067 175.514 175.510 -0.105 0.000 1.208 66 N CA -0.013 53.100 53.050 0.105 0.000 0.834 66 N CB 0.063 38.584 38.487 0.057 0.000 1.072 66 N HN 0.576 nan 8.380 nan 0.000 0.472 67 S N -1.776 113.895 115.700 -0.047 0.000 2.760 67 S HA 0.084 4.554 4.470 0.000 0.000 0.263 67 S C 0.366 174.942 174.600 -0.040 0.000 1.007 67 S CA -0.458 57.677 58.200 -0.108 0.000 1.358 67 S CB 0.658 63.822 63.200 -0.060 0.000 1.228 67 S HN 0.043 nan 8.310 nan 0.000 0.684 68 S N 2.706 118.421 115.700 0.025 0.000 2.568 68 S HA 0.375 4.845 4.470 0.000 0.000 0.282 68 S C -0.197 174.322 174.600 -0.136 0.000 1.338 68 S CA -0.027 58.059 58.200 -0.190 0.000 1.045 68 S CB 0.216 63.061 63.200 -0.593 0.000 0.873 68 S HN 0.168 nan 8.310 nan 0.000 0.516 69 L N 4.031 125.120 121.223 -0.223 0.000 2.360 69 L HA 0.512 4.852 4.340 0.000 0.000 0.271 69 L C -1.862 174.957 176.870 -0.085 0.000 1.057 69 L CA -2.076 52.718 54.840 -0.077 0.000 0.803 69 L CB -0.332 41.701 42.059 -0.043 0.000 1.207 69 L HN 0.382 nan 8.230 nan 0.000 0.445 70 P HA 0.131 nan 4.420 nan 0.000 0.274 70 P C -0.605 176.747 177.300 0.086 0.000 1.231 70 P CA -0.408 62.776 63.100 0.139 0.000 0.790 70 P CB 0.379 32.203 31.700 0.208 0.000 0.951 71 T N 1.662 116.265 114.554 0.082 0.000 2.901 71 T HA 0.132 4.482 4.350 0.000 0.000 0.301 71 T C 0.669 175.409 174.700 0.067 0.000 1.012 71 T CA 0.217 62.351 62.100 0.056 0.000 1.135 71 T CB -0.059 68.836 68.868 0.045 0.000 0.936 71 T HN 0.284 nan 8.240 nan 0.000 0.539 72 S N 1.752 117.489 115.700 0.061 0.000 2.568 72 S HA 0.414 4.884 4.470 0.000 0.000 0.282 72 S C 1.017 175.654 174.600 0.060 0.000 1.338 72 S CA -0.416 57.827 58.200 0.071 0.000 1.045 72 S CB 0.623 63.859 63.200 0.059 0.000 0.873 72 S HN 0.872 nan 8.310 nan 0.000 0.516 73 G N 1.201 110.040 108.800 0.066 0.000 2.890 73 G HA2 0.348 4.308 3.960 0.000 0.000 0.189 73 G HA3 0.348 4.308 3.960 0.000 0.000 0.189 73 G C 0.381 175.313 174.900 0.055 0.000 1.342 73 G CA -0.414 44.715 45.100 0.049 0.000 1.026 73 G HN 0.673 nan 8.290 nan 0.000 0.579 74 E N -0.834 119.396 120.200 0.050 0.000 2.028 74 E HA 0.015 4.365 4.350 0.000 0.000 0.191 74 E C 1.128 177.780 176.600 0.087 0.000 0.988 74 E CA 0.438 56.875 56.400 0.060 0.000 0.799 74 E CB -0.147 29.583 29.700 0.050 0.000 0.755 74 E HN 0.202 nan 8.360 nan 0.000 0.447 75 L N 0.392 121.675 121.223 0.100 0.000 2.505 75 L HA 0.065 4.405 4.340 0.000 0.000 0.226 75 L C 1.195 178.122 176.870 0.095 0.000 1.211 75 L CA -0.271 54.654 54.840 0.141 0.000 0.828 75 L CB 0.095 42.285 42.059 0.219 0.000 1.331 75 L HN 0.286 nan 8.230 nan 0.000 0.513 76 L N -0.971 120.245 121.223 -0.012 0.000 4.739 76 L HA -0.195 4.145 4.340 0.000 0.000 0.437 76 L C 0.547 177.330 176.870 -0.144 0.000 1.117 76 L CA 0.308 54.896 54.840 -0.420 0.000 0.970 76 L CB -1.570 40.349 42.059 -0.234 0.000 1.965 76 L HN 0.626 nan 8.230 nan 0.000 0.872 77 V N -3.223 116.785 119.914 0.155 0.000 2.887 77 V HA 0.406 4.526 4.120 0.000 0.000 0.370 77 V C 0.752 176.978 176.094 0.221 0.000 1.322 77 V CA 0.339 62.753 62.300 0.190 0.000 1.267 77 V CB 1.129 33.015 31.823 0.105 0.000 1.344 77 V HN 0.300 nan 8.190 nan 0.000 0.573 78 S N 0.815 116.724 115.700 0.348 0.000 2.452 78 S HA 0.339 4.809 4.470 0.000 0.000 0.284 78 S C 1.104 175.630 174.600 -0.123 0.000 1.171 78 S CA -0.407 57.798 58.200 0.009 0.000 1.064 78 S CB 1.151 64.239 63.200 -0.187 0.000 0.967 78 S HN 0.592 nan 8.310 nan 0.000 0.484 79 E N 3.620 123.745 120.200 -0.125 0.000 2.118 79 E HA -0.149 4.201 4.350 0.000 0.000 0.195 79 E C 1.009 177.459 176.600 -0.249 0.000 0.992 79 E CA 1.281 57.608 56.400 -0.123 0.000 0.804 79 E CB -0.222 29.424 29.700 -0.090 0.000 0.741 79 E HN 0.745 nan 8.360 nan 0.000 0.458 80 D N -0.254 119.881 120.400 -0.442 0.000 2.271 80 D HA -0.177 4.463 4.640 0.000 0.000 0.207 80 D C 1.096 177.050 176.300 -0.576 0.000 0.983 80 D CA 1.037 54.699 54.000 -0.563 0.000 0.878 80 D CB -0.305 40.016 40.800 -0.799 0.000 0.920 80 D HN 0.460 nan 8.370 nan 0.000 0.479 81 Y N -0.915 119.145 120.300 -0.400 0.000 2.507 81 Y HA 0.347 4.898 4.550 0.001 0.000 0.254 81 Y C 1.356 177.080 175.900 -0.292 0.000 1.171 81 Y CA -0.433 57.339 58.100 -0.546 0.000 1.238 81 Y CB 0.573 38.251 38.460 -1.303 0.000 1.148 81 Y HN -0.135 nan 8.280 nan 0.000 0.525 82 G N 2.580 111.354 108.800 -0.044 0.000 2.354 82 G HA2 -0.237 3.723 3.960 0.000 0.000 0.278 82 G HA3 -0.237 3.723 3.960 0.000 0.000 0.278 82 G C -2.801 172.206 174.900 0.180 0.000 0.953 82 G CA -1.004 44.127 45.100 0.052 0.000 1.346 82 G HN 0.127 nan 8.290 nan 0.000 0.467 83 P HA 0.332 nan 4.420 nan 0.000 0.266 83 P C 0.507 177.846 177.300 0.064 0.000 1.195 83 P CA 0.139 63.361 63.100 0.203 0.000 0.768 83 P CB 0.755 32.551 31.700 0.160 0.000 0.838 84 I N 2.319 122.890 120.570 0.001 0.000 2.545 84 I HA 0.439 4.609 4.170 0.000 0.000 0.292 84 I C -0.575 175.508 176.117 -0.056 0.000 1.040 84 I CA -0.976 60.308 61.300 -0.026 0.000 1.068 84 I CB 2.412 40.391 38.000 -0.036 0.000 1.251 84 I HN 0.067 nan 8.210 nan 0.000 0.424 85 V N 6.614 126.504 119.914 -0.040 0.000 2.789 85 V HA 0.604 4.724 4.120 0.000 0.000 0.311 85 V C -1.276 174.798 176.094 -0.033 0.000 1.073 85 V CA -0.055 62.220 62.300 -0.041 0.000 0.921 85 V CB 2.158 33.981 31.823 -0.001 0.000 1.009 85 V HN 0.887 nan 8.190 nan 0.000 0.426 86 Q N 3.164 122.944 119.800 -0.033 0.000 2.426 86 Q HA 0.655 4.995 4.340 0.000 0.000 0.278 86 Q C -1.073 174.929 176.000 0.004 0.000 1.007 86 Q CA -0.384 55.403 55.803 -0.026 0.000 0.850 86 Q CB 2.346 31.059 28.738 -0.042 0.000 1.427 86 Q HN 1.043 nan 8.270 nan 0.000 0.391 87 G N 0.785 109.573 108.800 -0.021 0.000 2.530 87 G HA2 0.608 4.568 3.960 0.000 0.000 0.316 87 G HA3 0.608 4.568 3.960 0.000 0.000 0.316 87 G C -1.394 173.278 174.900 -0.380 0.000 1.298 87 G CA -0.324 44.747 45.100 -0.048 0.000 0.948 87 G HN 0.338 nan 8.290 nan 0.000 0.486 88 V N 4.863 124.539 119.914 -0.397 0.000 2.516 88 V HA 0.334 4.454 4.120 0.000 0.000 0.271 88 V C -0.899 175.091 176.094 -0.174 0.000 0.992 88 V CA -0.890 61.206 62.300 -0.341 0.000 0.857 88 V CB 0.638 32.399 31.823 -0.103 0.000 1.047 88 V HN 0.822 nan 8.190 nan 0.000 0.455 89 H N 2.575 121.712 119.070 0.112 0.000 2.651 89 H HA 0.623 5.179 4.556 -0.000 0.000 0.353 89 H C -0.636 174.761 175.328 0.115 0.000 1.178 89 H CA -1.323 54.809 56.048 0.140 0.000 1.224 89 H CB 2.006 31.883 29.762 0.191 0.000 1.702 89 H HN 0.364 nan 8.280 nan 0.000 0.550 90 K N 1.730 122.278 120.400 0.246 0.000 2.562 90 K HA 0.258 4.578 4.320 0.000 0.000 0.206 90 K C 0.847 177.545 176.600 0.163 0.000 1.033 90 K CA -0.112 56.270 56.287 0.158 0.000 1.029 90 K CB 0.384 32.944 32.500 0.099 0.000 1.393 90 K HN 0.377 nan 8.250 nan 0.000 0.539 91 I N -0.273 120.425 120.570 0.212 0.000 2.248 91 I HA -0.337 3.833 4.170 0.000 0.000 0.248 91 I C 1.925 178.102 176.117 0.100 0.000 1.107 91 I CA 1.321 62.758 61.300 0.228 0.000 1.373 91 I CB -0.319 37.825 38.000 0.240 0.000 1.055 91 I HN 0.362 nan 8.210 nan 0.000 0.418 92 S N 0.251 115.992 115.700 0.070 0.000 2.402 92 S HA -0.200 4.270 4.470 0.000 0.000 0.233 92 S C 1.661 176.236 174.600 -0.041 0.000 1.030 92 S CA 1.559 59.770 58.200 0.019 0.000 1.003 92 S CB -0.377 62.840 63.200 0.028 0.000 0.813 92 S HN 0.596 nan 8.310 nan 0.000 0.477 93 E N -0.298 119.873 120.200 -0.048 0.000 2.481 93 E HA 0.304 4.654 4.350 0.000 0.000 0.198 93 E C 0.946 177.425 176.600 -0.201 0.000 1.027 93 E CA 0.253 56.601 56.400 -0.086 0.000 0.900 93 E CB 0.361 30.045 29.700 -0.027 0.000 0.993 93 E HN 0.449 nan 8.360 nan 0.000 0.482 94 G N 2.099 110.672 108.800 -0.378 0.000 2.182 94 G HA2 -0.261 3.699 3.960 0.000 0.000 0.248 94 G HA3 -0.261 3.699 3.960 0.000 0.000 0.248 94 G C -0.025 174.679 174.900 -0.326 0.000 1.042 94 G CA 0.021 44.553 45.100 -0.947 0.000 0.775 94 G HN 0.232 nan 8.290 nan 0.000 0.501 95 I N -0.243 120.348 120.570 0.035 0.000 2.509 95 I HA 0.656 4.826 4.170 0.000 0.000 0.293 95 I C 0.229 176.539 176.117 0.322 0.000 1.020 95 I CA -1.125 60.297 61.300 0.203 0.000 1.088 95 I CB 1.970 40.051 38.000 0.135 0.000 1.267 95 I HN -0.046 nan 8.210 nan 0.000 0.430 96 L N 5.375 126.781 121.223 0.306 0.000 2.381 96 L HA 0.547 4.887 4.340 0.000 0.000 0.268 96 L C -0.562 176.508 176.870 0.333 0.000 0.997 96 L CA -0.607 54.404 54.840 0.285 0.000 0.818 96 L CB 2.109 44.215 42.059 0.078 0.000 1.310 96 L HN 0.575 nan 8.230 nan 0.000 0.416 97 N N 3.652 122.631 118.700 0.465 0.000 2.448 97 N HA 0.565 5.306 4.740 0.000 0.000 0.279 97 N C -1.757 173.958 175.510 0.341 0.000 1.025 97 N CA -0.330 52.916 53.050 0.328 0.000 0.898 97 N CB 1.619 40.242 38.487 0.228 0.000 1.303 97 N HN 0.501 nan 8.380 nan 0.000 0.495 98 L N 1.392 122.807 121.223 0.321 0.000 2.342 98 L HA 0.619 4.959 4.340 0.000 0.000 0.271 98 L C -0.152 176.798 176.870 0.133 0.000 1.008 98 L CA -0.659 54.363 54.840 0.304 0.000 0.818 98 L CB 2.066 44.383 42.059 0.431 0.000 1.296 98 L HN 0.401 nan 8.230 nan 0.000 0.427 99 S N 1.534 117.184 115.700 -0.084 0.000 2.546 99 S HA 0.660 5.131 4.470 0.000 0.000 0.272 99 S C -1.163 173.141 174.600 -0.492 0.000 1.140 99 S CA -0.791 57.171 58.200 -0.397 0.000 0.920 99 S CB 2.406 65.510 63.200 -0.159 0.000 1.083 99 S HN 0.590 nan 8.310 nan 0.000 0.476 100 R N 1.493 121.516 120.500 -0.794 0.000 2.508 100 R HA 0.609 4.949 4.340 0.000 0.000 0.283 100 R C -1.805 174.299 176.300 -0.326 0.000 1.120 100 R CA -0.095 55.775 56.100 -0.383 0.000 0.958 100 R CB 1.530 31.758 30.300 -0.121 0.000 1.215 100 R HN 0.630 nan 8.270 nan 0.000 0.427 101 S N 2.553 118.101 115.700 -0.254 0.000 2.549 101 S HA 0.470 4.940 4.470 0.000 0.000 0.280 101 S C -1.377 173.110 174.600 -0.189 0.000 1.109 101 S CA -0.458 57.585 58.200 -0.262 0.000 0.905 101 S CB 0.953 64.005 63.200 -0.247 0.000 1.081 101 S HN 0.462 nan 8.310 nan 0.000 0.477 102 Y N 1.421 121.630 120.300 -0.151 0.000 2.346 102 Y HA 0.134 4.684 4.550 -0.000 0.000 0.330 102 Y C 2.018 177.868 175.900 -0.084 0.000 1.178 102 Y CA -0.189 57.842 58.100 -0.115 0.000 1.331 102 Y CB 1.043 39.386 38.460 -0.194 0.000 1.253 102 Y HN 0.793 nan 8.280 nan 0.000 0.529 103 T N -1.221 113.413 114.554 0.133 0.000 3.037 103 T HA 0.181 4.531 4.350 0.000 0.000 0.252 103 T C 0.773 175.499 174.700 0.043 0.000 1.073 103 T CA 0.203 62.332 62.100 0.048 0.000 1.091 103 T CB 0.213 69.094 68.868 0.022 0.000 0.935 103 T HN 0.577 nan 8.240 nan 0.000 0.488 104 A N 1.494 124.347 122.820 0.055 0.000 3.016 104 A HA 0.686 5.006 4.320 0.000 0.000 0.303 104 A C 1.102 178.710 177.584 0.040 0.000 1.507 104 A CA -0.524 51.538 52.037 0.041 0.000 1.196 104 A CB -0.667 18.366 19.000 0.056 0.000 1.169 104 A HN 0.464 nan 8.150 nan 0.000 0.544 105 L N 0.181 121.418 121.223 0.025 0.000 2.145 105 L HA -0.018 4.323 4.340 0.000 0.000 0.201 105 L C 2.428 179.227 176.870 -0.118 0.000 1.075 105 L CA 1.184 56.040 54.840 0.027 0.000 0.773 105 L CB -0.302 41.774 42.059 0.029 0.000 0.936 105 L HN 0.791 nan 8.230 nan 0.000 0.451 106 E N 0.408 120.533 120.200 -0.126 0.000 2.097 106 E HA -0.230 4.120 4.350 0.000 0.000 0.196 106 E C 2.156 178.658 176.600 -0.163 0.000 1.000 106 E CA 1.760 58.050 56.400 -0.182 0.000 0.804 106 E CB 0.081 29.711 29.700 -0.115 0.000 0.740 106 E HN 0.207 nan 8.360 nan 0.000 0.454 107 V N 0.612 120.495 119.914 -0.052 0.000 2.343 107 V HA -0.248 3.872 4.120 0.000 0.000 0.247 107 V C 2.132 178.259 176.094 0.055 0.000 1.051 107 V CA 1.868 64.197 62.300 0.050 0.000 1.036 107 V CB -0.780 31.139 31.823 0.160 0.000 0.654 107 V HN 0.445 nan 8.190 nan 0.000 0.451 108 Y N 1.671 121.751 120.300 -0.367 0.000 2.053 108 Y HA -0.282 4.268 4.550 -0.000 0.000 0.277 108 Y C 2.713 178.237 175.900 -0.626 0.000 1.159 108 Y CA 2.122 59.708 58.100 -0.858 0.000 1.125 108 Y CB -0.671 37.453 38.460 -0.560 0.000 0.969 108 Y HN 0.139 nan 8.280 nan 0.000 0.492 109 R N -0.200 119.838 120.500 -0.770 0.000 2.096 109 R HA -0.099 4.241 4.340 0.000 0.000 0.235 109 R C 2.592 178.414 176.300 -0.796 0.000 1.127 109 R CA 1.176 56.376 56.100 -1.500 0.000 0.968 109 R CB -0.597 28.849 30.300 -1.423 0.000 0.861 109 R HN 0.412 nan 8.270 nan 0.000 0.440 110 A N 0.674 123.248 122.820 -0.412 0.000 1.892 110 A HA -0.273 4.047 4.320 0.000 0.000 0.218 110 A C 2.111 179.620 177.584 -0.125 0.000 1.188 110 A CA 2.202 54.112 52.037 -0.211 0.000 0.631 110 A CB -1.024 17.915 19.000 -0.101 0.000 0.822 110 A HN 0.496 nan 8.150 nan 0.000 0.447 111 S N -0.667 115.009 115.700 -0.039 0.000 2.407 111 S HA -0.283 4.187 4.470 0.000 0.000 0.235 111 S C 0.879 175.521 174.600 0.071 0.000 1.036 111 S CA 1.837 60.093 58.200 0.093 0.000 1.013 111 S CB -0.625 62.735 63.200 0.267 0.000 0.820 111 S HN 0.682 nan 8.310 nan 0.000 0.476 112 E N -0.387 119.807 120.200 -0.011 0.000 3.065 112 E HA -0.152 4.198 4.350 0.000 0.000 0.277 112 E C -0.659 176.084 176.600 0.238 0.000 1.008 112 E CA 0.791 57.249 56.400 0.096 0.000 0.864 112 E CB -1.767 27.963 29.700 0.050 0.000 1.439 112 E HN 0.496 nan 8.360 nan 0.000 0.445 113 S N 0.979 116.859 115.700 0.301 0.000 2.328 113 S HA 0.288 4.758 4.470 0.000 0.000 0.204 113 S C -2.433 172.353 174.600 0.310 0.000 1.475 113 S CA -1.095 57.267 58.200 0.270 0.000 1.148 113 S CB 0.957 64.296 63.200 0.232 0.000 1.077 113 S HN 0.029 nan 8.310 nan 0.000 0.479 114 P HA 0.152 nan 4.420 nan 0.000 0.271 114 P C -0.402 176.929 177.300 0.052 0.000 1.220 114 P CA -0.226 62.750 63.100 -0.207 0.000 0.768 114 P CB 0.420 31.758 31.700 -0.604 0.000 0.848 115 E N 2.330 122.664 120.200 0.223 0.000 2.290 115 E HA 0.064 4.414 4.350 0.000 0.000 0.277 115 E C 0.235 176.928 176.600 0.156 0.000 1.035 115 E CA 0.216 56.753 56.400 0.228 0.000 0.873 115 E CB 0.525 30.429 29.700 0.341 0.000 1.029 115 E HN 0.509 nan 8.360 nan 0.000 0.419 116 E N 1.222 121.454 120.200 0.054 0.000 2.712 116 E HA 0.102 4.452 4.350 0.000 0.000 0.221 116 E C -0.818 175.709 176.600 -0.122 0.000 0.943 116 E CA 0.072 56.447 56.400 -0.042 0.000 1.259 116 E CB 1.406 31.055 29.700 -0.085 0.000 1.167 116 E HN 0.201 nan 8.360 nan 0.000 0.569 117 T N 0.537 115.041 114.554 -0.083 0.000 3.798 117 T HA 0.564 4.914 4.350 0.000 0.000 0.339 117 T C -0.622 174.044 174.700 -0.058 0.000 0.967 117 T CA -0.262 61.769 62.100 -0.115 0.000 1.046 117 T CB 1.514 70.326 68.868 -0.093 0.000 1.092 117 T HN 0.309 nan 8.240 nan 0.000 0.465 118 G N 1.440 110.193 108.800 -0.079 0.000 2.324 118 G HA2 0.427 4.387 3.960 0.000 0.000 0.293 118 G HA3 0.427 4.387 3.960 0.000 0.000 0.293 118 G C -1.074 173.802 174.900 -0.041 0.000 1.297 118 G CA -0.703 44.380 45.100 -0.030 0.000 0.853 118 G HN 0.565 nan 8.290 nan 0.000 0.535 119 T N 1.190 115.739 114.554 -0.008 0.000 2.832 119 T HA 0.429 4.779 4.350 0.000 0.000 0.296 119 T C 1.478 176.173 174.700 -0.009 0.000 0.968 119 T CA 0.039 62.132 62.100 -0.012 0.000 1.107 119 T CB 0.736 69.609 68.868 0.009 0.000 0.916 119 T HN 0.402 nan 8.240 nan 0.000 0.517 120 L N 2.165 123.353 121.223 -0.057 0.000 2.362 120 L HA 0.529 4.869 4.340 0.000 0.000 0.204 120 L C 1.004 177.854 176.870 -0.032 0.000 1.060 120 L CA -0.014 54.785 54.840 -0.067 0.000 0.827 120 L CB 0.047 41.922 42.059 -0.306 0.000 1.027 120 L HN 0.608 nan 8.230 nan 0.000 0.474 121 A N -0.209 122.575 122.820 -0.060 0.000 2.566 121 A HA 0.661 4.981 4.320 0.000 0.000 0.297 121 A C -1.248 176.345 177.584 0.015 0.000 1.059 121 A CA -0.384 51.659 52.037 0.010 0.000 0.691 121 A CB 1.625 20.633 19.000 0.012 0.000 1.282 121 A HN -0.167 nan 8.150 nan 0.000 0.401 122 V N 0.847 120.784 119.914 0.039 0.000 2.815 122 V HA 0.831 4.951 4.120 0.000 0.000 0.314 122 V C -0.430 175.674 176.094 0.016 0.000 1.064 122 V CA -0.656 61.657 62.300 0.022 0.000 0.952 122 V CB 1.779 33.615 31.823 0.021 0.000 1.020 122 V HN 0.866 nan 8.190 nan 0.000 0.439 123 V N 1.117 120.997 119.914 -0.057 0.000 2.932 123 V HA 0.759 4.879 4.120 0.000 0.000 0.307 123 V C 0.291 176.171 176.094 -0.357 0.000 1.147 123 V CA -0.410 61.761 62.300 -0.214 0.000 0.951 123 V CB 2.151 33.764 31.823 -0.350 0.000 1.031 123 V HN 1.051 nan 8.190 nan 0.000 0.426 124 G N 1.851 110.360 108.800 -0.485 0.000 2.367 124 G HA2 0.684 4.644 3.960 0.000 0.000 0.314 124 G HA3 0.684 4.644 3.960 0.000 0.000 0.314 124 G C -1.340 173.091 174.900 -0.780 0.000 1.130 124 G CA -0.273 44.577 45.100 -0.416 0.000 0.864 124 G HN 0.422 nan 8.290 nan 0.000 0.486 125 F N 0.926 120.753 119.950 -0.205 0.000 2.445 125 F HA 0.380 4.906 4.527 -0.000 0.000 0.348 125 F C 0.606 176.316 175.800 -0.150 0.000 1.125 125 F CA -0.824 57.038 58.000 -0.230 0.000 0.983 125 F CB 2.370 41.225 39.000 -0.240 0.000 1.198 125 F HN 0.264 nan 8.300 nan 0.000 0.436 126 K N 3.039 123.453 120.400 0.023 0.000 2.276 126 K HA 0.408 4.728 4.320 0.000 0.000 0.283 126 K C -0.698 175.926 176.600 0.041 0.000 1.044 126 K CA -0.406 55.891 56.287 0.017 0.000 0.944 126 K CB 0.934 33.434 32.500 0.001 0.000 1.012 126 K HN 0.446 nan 8.250 nan 0.000 0.472 127 V N 7.845 127.769 119.914 0.016 0.000 2.364 127 V HA -0.007 4.113 4.120 0.000 0.000 0.252 127 V C 1.375 177.474 176.094 0.009 0.000 1.075 127 V CA 0.028 62.330 62.300 0.003 0.000 1.033 127 V CB -0.037 31.774 31.823 -0.019 0.000 1.116 127 V HN 0.842 nan 8.190 nan 0.000 0.488 128 L N 2.817 124.053 121.223 0.021 0.000 2.005 128 L HA -0.017 4.323 4.340 0.000 0.000 0.207 128 L C 1.090 177.963 176.870 0.005 0.000 1.072 128 L CA 1.360 56.212 54.840 0.019 0.000 0.744 128 L CB -0.167 41.912 42.059 0.033 0.000 0.895 128 L HN 0.579 nan 8.230 nan 0.000 0.433 129 Q N 0.036 119.835 119.800 -0.002 0.000 2.365 129 Q HA 0.252 4.592 4.340 0.000 0.000 0.269 129 Q C -0.628 175.357 176.000 -0.024 0.000 1.061 129 Q CA -0.439 55.357 55.803 -0.012 0.000 0.816 129 Q CB 2.440 31.170 28.738 -0.013 0.000 1.325 129 Q HN -0.033 nan 8.270 nan 0.000 0.446 130 K N 3.290 123.676 120.400 -0.024 0.000 2.222 130 K HA 0.132 4.452 4.320 0.000 0.000 0.243 130 K C -1.184 175.396 176.600 -0.032 0.000 1.160 130 K CA -0.072 56.196 56.287 -0.031 0.000 1.090 130 K CB -0.185 32.300 32.500 -0.025 0.000 1.694 130 K HN 0.449 nan 8.250 nan 0.000 0.361 131 K N 0.436 120.813 120.400 -0.039 0.000 2.542 131 K HA 0.506 4.826 4.320 0.000 0.000 0.259 131 K C -1.095 175.476 176.600 -0.049 0.000 0.932 131 K CA -1.069 55.196 56.287 -0.038 0.000 0.820 131 K CB 1.409 33.891 32.500 -0.031 0.000 1.345 131 K HN 0.120 nan 8.250 nan 0.000 0.432 132 A N 1.496 124.289 122.820 -0.045 0.000 2.587 132 A HA 0.364 4.684 4.320 0.000 0.000 0.235 132 A C 0.096 177.646 177.584 -0.056 0.000 1.044 132 A CA 1.111 53.117 52.037 -0.051 0.000 0.754 132 A CB -0.087 18.890 19.000 -0.038 0.000 0.968 132 A HN 0.791 nan 8.150 nan 0.000 0.509 133 T N -0.182 114.330 114.554 -0.071 0.000 2.733 133 T HA 0.636 4.986 4.350 0.000 0.000 0.312 133 T C -0.961 173.689 174.700 -0.083 0.000 1.590 133 T CA 0.150 62.205 62.100 -0.076 0.000 1.005 133 T CB 1.319 70.135 68.868 -0.087 0.000 1.528 133 T HN 1.811 nan 8.240 nan 0.000 0.496 134 T N 0.036 114.545 114.554 -0.074 0.000 2.991 134 T HA 0.693 5.043 4.350 0.000 0.000 0.303 134 T C -0.990 173.668 174.700 -0.071 0.000 1.015 134 T CA -0.626 61.445 62.100 -0.049 0.000 1.007 134 T CB 1.173 70.032 68.868 -0.013 0.000 1.034 134 T HN 0.502 nan 8.240 nan 0.000 0.446 135 V N 4.024 123.892 119.914 -0.077 0.000 2.481 135 V HA 0.795 4.915 4.120 0.000 0.000 0.286 135 V C 0.222 176.269 176.094 -0.078 0.000 1.042 135 V CA -0.314 61.913 62.300 -0.122 0.000 0.928 135 V CB 1.204 32.873 31.823 -0.257 0.000 0.986 135 V HN 1.101 nan 8.190 nan 0.000 0.462 136 V N 1.805 121.665 119.914 -0.090 0.000 3.120 136 V HA 0.619 4.739 4.120 0.000 0.000 0.303 136 V C -0.933 175.098 176.094 -0.105 0.000 1.238 136 V CA -1.181 61.063 62.300 -0.094 0.000 1.008 136 V CB 1.807 33.638 31.823 0.014 0.000 1.064 136 V HN 0.512 nan 8.190 nan 0.000 0.434 137 F N 1.843 121.836 119.950 0.071 0.000 2.484 137 F HA 0.613 5.141 4.527 0.001 0.000 0.360 137 F C 0.724 176.574 175.800 0.084 0.000 1.101 137 F CA 0.619 58.673 58.000 0.089 0.000 1.251 137 F CB 0.703 39.758 39.000 0.090 0.000 1.132 137 F HN 0.853 nan 8.300 nan 0.000 0.570 138 E N 2.551 122.912 120.200 0.268 0.000 2.331 138 E HA 0.165 4.515 4.350 0.000 0.000 0.275 138 E C -1.559 175.133 176.600 0.154 0.000 0.895 138 E CA -0.941 55.566 56.400 0.178 0.000 0.753 138 E CB 1.718 31.492 29.700 0.123 0.000 1.216 138 E HN 0.445 nan 8.360 nan 0.000 0.434 139 D N 1.053 121.522 120.400 0.116 0.000 2.378 139 D HA 0.168 4.808 4.640 0.000 0.000 0.238 139 D C -0.716 175.636 176.300 0.087 0.000 1.180 139 D CA 0.623 54.679 54.000 0.093 0.000 0.895 139 D CB 1.340 42.179 40.800 0.066 0.000 1.192 139 D HN 0.301 nan 8.370 nan 0.000 0.438 140 S N 0.291 116.039 115.700 0.080 0.000 2.536 140 S HA 0.176 4.646 4.470 0.000 0.000 0.271 140 S C 0.569 175.206 174.600 0.061 0.000 1.134 140 S CA -0.660 57.586 58.200 0.075 0.000 0.897 140 S CB 1.458 64.714 63.200 0.093 0.000 1.094 140 S HN 0.358 nan 8.310 nan 0.000 0.473 141 E N 1.864 122.096 120.200 0.052 0.000 2.209 141 E HA -0.109 4.242 4.350 0.000 0.000 0.196 141 E C 1.121 177.749 176.600 0.048 0.000 0.993 141 E CA 1.604 58.031 56.400 0.044 0.000 0.819 141 E CB -0.053 29.670 29.700 0.038 0.000 0.745 141 E HN 0.698 nan 8.360 nan 0.000 0.477 142 T N 0.080 114.668 114.554 0.057 0.000 3.035 142 T HA 0.019 4.369 4.350 0.000 0.000 0.268 142 T C 0.695 175.435 174.700 0.067 0.000 1.109 142 T CA 0.777 62.913 62.100 0.060 0.000 1.119 142 T CB 0.108 69.017 68.868 0.068 0.000 0.900 142 T HN 0.049 nan 8.240 nan 0.000 0.503 143 M N 0.854 120.496 119.600 0.070 0.000 2.693 143 M HA 0.259 4.739 4.480 0.000 0.000 0.224 143 M C -2.179 174.155 176.300 0.055 0.000 1.149 143 M CA -1.761 53.582 55.300 0.072 0.000 0.622 143 M CB 2.032 34.685 32.600 0.089 0.000 1.443 143 M HN -0.158 nan 8.290 nan 0.000 0.431 144 P HA -0.078 nan 4.420 nan 0.000 0.216 144 P C 0.327 177.642 177.300 0.024 0.000 1.150 144 P CA 1.525 64.645 63.100 0.034 0.000 0.837 144 P CB 0.125 31.845 31.700 0.032 0.000 0.786 145 N N -1.246 117.470 118.700 0.027 0.000 2.314 145 N HA 0.148 4.888 4.740 0.000 0.000 0.200 145 N C 0.891 176.402 175.510 0.000 0.000 1.135 145 N CA -0.008 53.049 53.050 0.011 0.000 0.835 145 N CB -0.145 38.352 38.487 0.018 0.000 0.989 145 N HN 0.073 nan 8.380 nan 0.000 0.478 146 G N -0.010 108.799 108.800 0.016 0.000 2.572 146 G HA2 0.452 4.412 3.960 0.000 0.000 0.261 146 G HA3 0.452 4.412 3.960 0.000 0.000 0.261 146 G C -0.340 174.556 174.900 -0.007 0.000 1.197 146 G CA -0.412 44.698 45.100 0.017 0.000 0.870 146 G HN 0.209 nan 8.290 nan 0.000 0.548 147 I N 1.014 121.576 120.570 -0.014 0.000 2.668 147 I HA 0.184 4.354 4.170 0.000 0.000 0.276 147 I C 0.273 176.364 176.117 -0.043 0.000 1.139 147 I CA -0.275 60.978 61.300 -0.079 0.000 1.133 147 I CB 0.909 38.793 38.000 -0.195 0.000 1.327 147 I HN 0.600 nan 8.210 nan 0.000 0.520 148 T N 3.371 117.931 114.554 0.010 0.000 4.221 148 T HA -0.179 4.171 4.350 0.000 0.000 0.343 148 T C 1.020 175.794 174.700 0.123 0.000 0.755 148 T CA 0.981 63.126 62.100 0.075 0.000 1.949 148 T CB -1.243 67.683 68.868 0.096 0.000 1.874 148 T HN 1.193 nan 8.240 nan 0.000 0.890 149 G N 0.217 109.086 108.800 0.115 0.000 2.176 149 G HA2 -0.106 3.854 3.960 0.000 0.000 0.252 149 G HA3 -0.106 3.854 3.960 0.000 0.000 0.252 149 G C 0.135 175.132 174.900 0.161 0.000 1.024 149 G CA 0.583 45.785 45.100 0.171 0.000 0.755 149 G HN 1.925 nan 8.290 nan 0.000 0.507 150 T N -2.641 111.958 114.554 0.076 0.000 2.893 150 T HA 0.756 5.106 4.350 0.000 0.000 0.293 150 T C -0.602 174.134 174.700 0.059 0.000 1.027 150 T CA 0.006 62.136 62.100 0.049 0.000 0.988 150 T CB 2.896 71.740 68.868 -0.040 0.000 1.043 150 T HN 0.517 nan 8.240 nan 0.000 0.461 151 T N 3.421 118.001 114.554 0.044 0.000 2.937 151 T HA 0.572 4.922 4.350 0.000 0.000 0.297 151 T C -0.784 173.809 174.700 -0.178 0.000 0.991 151 T CA -0.654 61.387 62.100 -0.099 0.000 0.990 151 T CB 0.717 69.508 68.868 -0.129 0.000 0.991 151 T HN 0.644 nan 8.240 nan 0.000 0.440 152 L N 3.088 124.131 121.223 -0.301 0.000 2.354 152 L HA 0.743 5.083 4.340 0.000 0.000 0.269 152 L C -1.093 175.580 176.870 -0.328 0.000 1.005 152 L CA -1.040 53.710 54.840 -0.150 0.000 0.819 152 L CB 1.659 43.625 42.059 -0.156 0.000 1.311 152 L HN 0.536 nan 8.230 nan 0.000 0.423 153 F N 0.647 120.696 119.950 0.165 0.000 2.546 153 F HA 0.412 4.939 4.527 -0.001 0.000 0.320 153 F C 0.160 176.002 175.800 0.070 0.000 1.076 153 F CA -0.811 57.237 58.000 0.081 0.000 0.928 153 F CB 1.891 40.906 39.000 0.026 0.000 1.189 153 F HN 0.540 nan 8.300 nan 0.000 0.465 154 N N 0.230 119.099 118.700 0.282 0.000 2.472 154 N HA 0.173 4.913 4.740 0.000 0.000 0.289 154 N C 0.130 175.815 175.510 0.292 0.000 1.156 154 N CA -1.002 52.159 53.050 0.186 0.000 0.940 154 N CB 0.469 39.053 38.487 0.163 0.000 1.200 154 N HN 0.687 nan 8.380 nan 0.000 0.511 155 W N -0.521 120.794 121.300 0.026 0.000 2.747 155 W HA 0.054 4.713 4.660 -0.002 0.000 0.244 155 W C -0.123 176.272 176.519 -0.207 0.000 1.270 155 W CA -0.122 57.139 57.345 -0.139 0.000 1.333 155 W CB -1.835 27.279 29.460 -0.578 0.000 1.139 155 W HN 0.561 nan 8.180 nan 0.000 0.662 156 Y N 0.921 121.449 120.300 0.380 0.000 2.511 156 Y HA 0.358 4.909 4.550 0.002 0.000 0.279 156 Y C 2.300 178.287 175.900 0.144 0.000 1.157 156 Y CA 0.350 58.564 58.100 0.190 0.000 1.300 156 Y CB -0.449 38.114 38.460 0.171 0.000 1.052 156 Y HN 0.135 nan 8.280 nan 0.000 0.529 157 G N 0.562 109.544 108.800 0.303 0.000 2.149 157 G HA2 -0.275 3.685 3.960 0.000 0.000 0.235 157 G HA3 -0.275 3.685 3.960 0.000 0.000 0.235 157 G C -0.504 174.567 174.900 0.284 0.000 1.018 157 G CA -0.185 45.046 45.100 0.218 0.000 0.728 157 G HN 0.311 nan 8.290 nan 0.000 0.508 158 N N 0.230 119.122 118.700 0.319 0.000 2.487 158 N HA 0.609 5.349 4.740 0.000 0.000 0.292 158 N C 0.528 176.203 175.510 0.275 0.000 1.108 158 N CA -0.678 52.526 53.050 0.256 0.000 0.956 158 N CB 0.705 39.291 38.487 0.166 0.000 1.176 158 N HN 0.674 nan 8.380 nan 0.000 0.484 159 R N 0.279 120.880 120.500 0.169 0.000 2.441 159 R HA 0.417 4.757 4.340 0.000 0.000 0.284 159 R C -0.550 175.728 176.300 -0.036 0.000 1.070 159 R CA -0.559 55.493 56.100 -0.080 0.000 1.047 159 R CB 0.199 30.386 30.300 -0.188 0.000 1.016 159 R HN 0.325 nan 8.270 nan 0.000 0.477 160 I N 3.224 123.754 120.570 -0.066 0.000 2.311 160 I HA -0.009 4.161 4.170 0.000 0.000 0.297 160 I C 0.928 177.092 176.117 0.078 0.000 1.131 160 I CA 0.301 61.612 61.300 0.019 0.000 1.289 160 I CB 0.816 38.820 38.000 0.007 0.000 1.446 160 I HN 0.668 nan 8.210 nan 0.000 0.524 161 Q N 2.320 122.135 119.800 0.026 0.000 2.472 161 Q HA 0.139 4.479 4.340 0.000 0.000 0.208 161 Q C 0.809 176.768 176.000 -0.069 0.000 0.958 161 Q CA 0.233 56.026 55.803 -0.017 0.000 0.932 161 Q CB 0.317 29.037 28.738 -0.029 0.000 1.007 161 Q HN 0.724 nan 8.270 nan 0.000 0.508 162 S N -2.612 113.069 115.700 -0.032 0.000 2.714 162 S HA 0.386 4.856 4.470 0.000 0.000 0.282 162 S C -0.826 173.748 174.600 -0.042 0.000 1.209 162 S CA -0.162 57.941 58.200 -0.161 0.000 1.165 162 S CB -0.020 63.062 63.200 -0.197 0.000 1.267 162 S HN 0.460 nan 8.310 nan 0.000 0.447 163 G N 1.041 109.777 108.800 -0.107 0.000 2.366 163 G HA2 -0.149 3.811 3.960 0.000 0.000 0.299 163 G HA3 -0.149 3.811 3.960 0.000 0.000 0.299 163 G C -0.428 174.517 174.900 0.076 0.000 1.020 163 G CA 1.549 46.636 45.100 -0.022 0.000 1.026 163 G HN 1.876 nan 8.290 nan 0.000 0.512 164 Y N -3.048 117.194 120.300 -0.095 0.000 2.558 164 Y HA 0.764 5.315 4.550 0.000 0.000 0.333 164 Y C -1.134 174.725 175.900 -0.068 0.000 1.125 164 Y CA -2.911 55.157 58.100 -0.052 0.000 1.039 164 Y CB 0.865 39.275 38.460 -0.085 0.000 1.331 164 Y HN 0.143 nan 8.280 nan 0.000 0.456 165 F N 1.978 121.982 119.950 0.091 0.000 2.593 165 F HA 0.759 5.288 4.527 0.004 0.000 0.320 165 F C -0.799 175.059 175.800 0.097 0.000 1.060 165 F CA -1.404 56.585 58.000 -0.018 0.000 0.940 165 F CB 2.156 41.139 39.000 -0.029 0.000 1.268 165 F HN 0.500 nan 8.300 nan 0.000 0.475 166 V N 5.452 125.715 119.914 0.581 0.000 2.465 166 V HA 0.407 4.527 4.120 0.000 0.000 0.279 166 V C -0.086 176.111 176.094 0.171 0.000 1.045 166 V CA -0.554 61.909 62.300 0.272 0.000 0.938 166 V CB 1.170 33.104 31.823 0.185 0.000 0.986 166 V HN 0.427 nan 8.190 nan 0.000 0.467 167 I N 1.559 122.183 120.570 0.090 0.000 2.730 167 I HA 0.541 4.711 4.170 0.000 0.000 0.298 167 I C 0.122 176.288 176.117 0.082 0.000 1.089 167 I CA -0.781 60.532 61.300 0.022 0.000 1.041 167 I CB 2.251 40.188 38.000 -0.106 0.000 1.235 167 I HN 0.452 nan 8.210 nan 0.000 0.423 168 Q N 2.163 121.986 119.800 0.038 0.000 2.159 168 Q HA 0.253 4.593 4.340 0.000 0.000 0.194 168 Q C -1.405 174.549 176.000 -0.078 0.000 0.968 168 Q CA 0.827 56.668 55.803 0.064 0.000 0.837 168 Q CB -0.861 27.914 28.738 0.061 0.000 0.920 168 Q HN 0.598 nan 8.270 nan 0.000 0.485 169 P HA 0.235 nan 4.420 nan 0.000 0.338 169 P C -0.355 176.932 177.300 -0.021 0.000 1.428 169 P CA 0.282 63.316 63.100 -0.111 0.000 0.867 169 P CB 0.070 31.657 31.700 -0.189 0.000 2.125 170 G N -1.255 107.564 108.800 0.031 0.000 2.760 170 G HA2 0.006 3.966 3.960 0.000 0.000 0.540 170 G HA3 0.006 3.966 3.960 0.000 0.000 0.540 170 G C -1.188 173.818 174.900 0.177 0.000 1.476 170 G CA -0.704 44.452 45.100 0.093 0.000 0.949 170 G HN 0.295 nan 8.290 nan 0.000 0.633 171 E N 0.418 120.679 120.200 0.102 0.000 2.319 171 E HA 0.741 5.091 4.350 0.000 0.000 0.268 171 E C 0.541 177.134 176.600 -0.013 0.000 1.050 171 E CA -0.346 56.076 56.400 0.037 0.000 0.878 171 E CB 1.675 31.378 29.700 0.004 0.000 1.066 171 E HN 0.739 nan 8.360 nan 0.000 0.406 172 I N -0.945 119.568 120.570 -0.095 0.000 2.842 172 I HA 0.310 4.480 4.170 0.000 0.000 0.297 172 I C -1.411 174.633 176.117 -0.122 0.000 1.380 172 I CA -1.363 59.846 61.300 -0.153 0.000 1.018 172 I CB 1.906 39.718 38.000 -0.314 0.000 1.311 172 I HN 0.183 nan 8.210 nan 0.000 0.439 173 N N 2.620 121.261 118.700 -0.099 0.000 2.645 173 N HA 0.267 5.007 4.740 0.000 0.000 0.233 173 N C -0.505 174.972 175.510 -0.055 0.000 1.058 173 N CA -0.551 52.448 53.050 -0.084 0.000 0.942 173 N CB 1.170 39.611 38.487 -0.077 0.000 1.210 173 N HN 0.585 nan 8.380 nan 0.000 0.512 174 S N 1.633 117.307 115.700 -0.044 0.000 3.129 174 S HA 0.115 4.585 4.470 0.000 0.000 0.371 174 S C 1.004 175.587 174.600 -0.029 0.000 1.196 174 S CA 0.702 58.884 58.200 -0.030 0.000 0.989 174 S CB -0.318 62.871 63.200 -0.019 0.000 0.695 174 S HN 1.031 nan 8.310 nan 0.000 0.499 175 A N 1.966 124.771 122.820 -0.025 0.000 3.095 175 A HA -0.096 4.224 4.320 0.000 0.000 0.248 175 A C -1.683 175.891 177.584 -0.017 0.000 1.369 175 A CA 0.164 52.188 52.037 -0.021 0.000 0.843 175 A CB -2.537 16.449 19.000 -0.022 0.000 1.064 175 A HN 0.596 nan 8.150 nan 0.000 0.636 176 P HA 0.837 nan 4.420 nan 0.000 0.281 176 P C 0.770 178.063 177.300 -0.012 0.000 1.281 176 P CA -0.052 63.040 63.100 -0.013 0.000 0.811 176 P CB 0.575 32.267 31.700 -0.013 0.000 1.154 177 I N -2.944 117.620 120.570 -0.010 0.000 6.529 177 I HA -0.051 4.119 4.170 0.000 0.000 0.310 177 I C -0.461 175.650 176.117 -0.009 0.000 2.656 177 I CA 0.842 62.136 61.300 -0.009 0.000 1.590 177 I CB -1.225 36.770 38.000 -0.010 0.000 3.338 177 I HN 0.700 nan 8.210 nan 0.000 0.523 178 A N 0.429 123.244 122.820 -0.009 0.000 3.120 178 A HA 0.937 5.257 4.320 0.000 0.000 0.213 178 A C -0.285 177.294 177.584 -0.008 0.000 1.202 178 A CA 0.270 52.301 52.037 -0.008 0.000 0.876 178 A CB 0.733 19.729 19.000 -0.008 0.000 1.456 178 A HN 1.808 nan 8.150 nan 0.000 0.530 179 T N -0.619 113.931 114.554 -0.008 0.000 1.058 179 T HA 0.002 4.352 4.350 0.000 0.000 0.720 179 T C 0.131 174.826 174.700 -0.008 0.000 0.979 179 T CA 0.409 62.504 62.100 -0.008 0.000 3.809 179 T CB -1.539 67.324 68.868 -0.007 0.000 2.164 179 T HN 2.139 nan 8.240 nan 0.000 0.397 180 A N 3.166 125.981 122.820 -0.008 0.000 2.711 180 A HA 0.362 4.682 4.320 0.000 0.000 0.242 180 A C 1.808 179.386 177.584 -0.009 0.000 1.607 180 A CA 0.765 52.797 52.037 -0.009 0.000 1.370 180 A CB -0.604 18.391 19.000 -0.008 0.000 0.934 180 A HN 0.918 nan 8.150 nan 0.000 0.628 181 T N 1.171 115.720 114.554 -0.009 0.000 2.881 181 T HA -0.068 4.282 4.350 0.000 0.000 0.270 181 T C -0.211 174.483 174.700 -0.010 0.000 1.068 181 T CA 1.706 63.800 62.100 -0.009 0.000 1.131 181 T CB -0.719 68.143 68.868 -0.009 0.000 0.871 181 T HN 0.519 nan 8.240 nan 0.000 0.479 182 P HA 0.070 nan 4.420 nan 0.000 0.223 182 P C 0.792 178.085 177.300 -0.012 0.000 1.151 182 P CA 0.783 63.876 63.100 -0.013 0.000 0.787 182 P CB -0.108 31.584 31.700 -0.014 0.000 0.788 183 T N -0.927 113.621 114.554 -0.011 0.000 4.881 183 T HA -0.220 4.130 4.350 0.000 0.000 0.318 183 T C 0.326 175.020 174.700 -0.010 0.000 1.054 183 T CA 1.316 63.410 62.100 -0.010 0.000 2.138 183 T CB -2.385 66.478 68.868 -0.009 0.000 2.039 183 T HN 0.564 nan 8.240 nan 0.000 0.926 184 T N 0.423 114.970 114.554 -0.011 0.000 2.406 184 T HA -0.198 4.152 4.350 0.000 0.000 0.186 184 T C 0.053 174.747 174.700 -0.010 0.000 1.170 184 T CA 1.210 63.303 62.100 -0.012 0.000 3.679 184 T CB -0.130 68.730 68.868 -0.012 0.000 0.673 184 T HN 0.541 nan 8.240 nan 0.000 0.243 185 K N 6.168 126.562 120.400 -0.010 0.000 3.045 185 K HA 0.347 4.667 4.320 0.000 0.000 0.214 185 K C -0.758 175.836 176.600 -0.010 0.000 1.213 185 K CA -1.927 54.355 56.287 -0.009 0.000 1.111 185 K CB 0.555 33.050 32.500 -0.009 0.000 1.454 185 K HN 0.436 nan 8.250 nan 0.000 0.498 186 P HA -0.173 nan 4.420 nan 0.000 0.220 186 P C 0.028 177.322 177.300 -0.010 0.000 1.144 186 P CA 0.833 63.927 63.100 -0.011 0.000 0.800 186 P CB 0.051 31.745 31.700 -0.010 0.000 0.772 187 T N -1.705 112.844 114.554 -0.008 0.000 3.830 187 T HA -0.227 4.123 4.350 0.000 0.000 0.351 187 T C 0.554 175.250 174.700 -0.007 0.000 0.758 187 T CA 0.361 62.456 62.100 -0.007 0.000 1.857 187 T CB -1.551 67.312 68.868 -0.007 0.000 1.864 187 T HN 0.542 nan 8.240 nan 0.000 0.772 188 A N 0.000 122.816 122.820 -0.007 0.000 2.254 188 A HA 0.000 4.320 4.320 0.000 0.000 0.244 188 A CA 0.000 52.033 52.037 -0.006 0.000 0.836 188 A CB 0.000 18.996 19.000 -0.007 0.000 0.831 188 A HN 0.000 nan 8.150 nan 0.000 0.486