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 1t75_1_B DATA FIRST_RESID 2 DATA SEQUENCE KDIDTLISNN ALWSKMLVEE DPGFFEKLAQ AQKPRFLWIG CSDSRVPAER DATA SEQUENCE LTGLEPGELF VHRNVANLVI HTDLNCLSVV QYAVDVLEVE HIIICGHYGC DATA SEQUENCE GGVQAAVENP ELGLINNWLL HIRDIWFKHS SLLGEMPQER RLDTLCELNV DATA SEQUENCE MEQVYNLGHS TIMQSAWKRG QKVTIHGWAY GIHDGLLRDL DVTATNRETL DATA SEQUENCE EQRYRHGISN LKLK 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.589 176.600 -0.018 0.000 0.988 2 K CA 0.000 56.277 56.287 -0.017 0.000 0.838 2 K CB 0.000 32.487 32.500 -0.021 0.000 1.064 3 D N 2.171 122.562 120.400 -0.015 0.000 2.332 3 D HA 0.318 4.958 4.640 0.000 0.000 0.252 3 D C 1.578 177.869 176.300 -0.015 0.000 1.050 3 D CA -0.862 53.130 54.000 -0.014 0.000 0.970 3 D CB 1.064 41.858 40.800 -0.011 0.000 1.141 3 D HN 0.336 nan 8.370 nan 0.000 0.485 4 I N 1.272 121.833 120.570 -0.015 0.000 2.367 4 I HA -0.258 3.912 4.170 0.000 0.000 0.256 4 I C 1.216 177.327 176.117 -0.011 0.000 1.132 4 I CA 1.268 62.560 61.300 -0.015 0.000 1.397 4 I CB -0.879 37.113 38.000 -0.014 0.000 1.074 4 I HN 0.412 nan 8.210 nan 0.000 0.435 5 D N 0.091 120.487 120.400 -0.008 0.000 2.234 5 D HA -0.072 4.568 4.640 0.000 0.000 0.205 5 D C 2.081 178.380 176.300 -0.002 0.000 0.962 5 D CA 0.997 54.995 54.000 -0.003 0.000 0.855 5 D CB -0.140 40.658 40.800 -0.002 0.000 0.951 5 D HN 0.269 nan 8.370 nan 0.000 0.500 6 T N 0.658 115.209 114.554 -0.006 0.000 3.055 6 T HA 0.080 4.430 4.350 0.000 0.000 0.265 6 T C 1.992 176.687 174.700 -0.009 0.000 1.111 6 T CA 0.277 62.374 62.100 -0.005 0.000 1.118 6 T CB 0.210 69.073 68.868 -0.008 0.000 0.909 6 T HN 0.136 nan 8.240 nan 0.000 0.501 7 L N -0.103 121.111 121.223 -0.015 0.000 2.202 7 L HA 0.214 4.554 4.340 0.000 0.000 0.205 7 L C 2.190 179.052 176.870 -0.013 0.000 1.083 7 L CA 0.785 55.610 54.840 -0.025 0.000 0.790 7 L CB -0.383 41.655 42.059 -0.035 0.000 0.942 7 L HN 0.253 nan 8.230 nan 0.000 0.452 8 I N 0.129 120.698 120.570 -0.002 0.000 2.394 8 I HA -0.250 3.920 4.170 0.000 0.000 0.251 8 I C 2.799 178.931 176.117 0.026 0.000 1.136 8 I CA 1.462 62.769 61.300 0.011 0.000 1.425 8 I CB -0.173 37.833 38.000 0.009 0.000 1.079 8 I HN 0.316 nan 8.210 nan 0.000 0.425 9 S N 0.572 116.286 115.700 0.022 0.000 2.357 9 S HA -0.123 4.347 4.470 0.000 0.000 0.221 9 S C 1.910 176.541 174.600 0.051 0.000 1.031 9 S CA 0.800 59.019 58.200 0.033 0.000 0.982 9 S CB -0.557 62.657 63.200 0.022 0.000 0.853 9 S HN 0.375 nan 8.310 nan 0.000 0.458 10 N N 2.478 121.203 118.700 0.041 0.000 2.137 10 N HA -0.150 4.590 4.740 0.000 0.000 0.190 10 N C 1.774 177.357 175.510 0.120 0.000 1.017 10 N CA 1.335 54.420 53.050 0.058 0.000 0.859 10 N CB -0.763 37.730 38.487 0.010 0.000 1.002 10 N HN 0.679 nan 8.380 nan 0.000 0.428 11 N N 1.020 119.777 118.700 0.095 0.000 2.142 11 N HA -0.089 4.651 4.740 0.000 0.000 0.186 11 N C 1.588 177.267 175.510 0.281 0.000 1.023 11 N CA 1.191 54.344 53.050 0.172 0.000 0.852 11 N CB 0.053 38.587 38.487 0.079 0.000 0.998 11 N HN 0.127 nan 8.380 nan 0.000 0.424 12 A N 1.726 124.645 122.820 0.167 0.000 1.969 12 A HA -0.016 4.304 4.320 0.000 0.000 0.218 12 A C 2.393 180.055 177.584 0.130 0.000 1.169 12 A CA 0.551 52.668 52.037 0.134 0.000 0.635 12 A CB -0.464 18.582 19.000 0.078 0.000 0.810 12 A HN 0.306 nan 8.150 nan 0.000 0.445 13 L N -2.258 119.046 121.223 0.136 0.000 2.005 13 L HA -0.173 4.167 4.340 0.000 0.000 0.207 13 L C 2.491 179.449 176.870 0.148 0.000 1.072 13 L CA 2.055 56.963 54.840 0.114 0.000 0.744 13 L CB -0.890 41.229 42.059 0.099 0.000 0.895 13 L HN 0.833 nan 8.230 nan 0.000 0.433 14 W N 0.365 121.674 121.300 0.014 0.000 2.342 14 W HA -0.241 4.419 4.660 0.000 0.000 0.297 14 W C 2.835 179.383 176.519 0.048 0.000 1.213 14 W CA 1.943 59.294 57.345 0.010 0.000 1.251 14 W CB -0.057 29.407 29.460 0.008 0.000 1.136 14 W HN 0.051 nan 8.180 nan 0.000 0.526 15 S N 0.302 116.089 115.700 0.146 0.000 2.309 15 S HA -0.126 4.345 4.470 0.000 0.000 0.206 15 S C 1.895 176.478 174.600 -0.029 0.000 1.028 15 S CA 1.562 59.758 58.200 -0.007 0.000 0.972 15 S CB -0.602 62.733 63.200 0.224 0.000 0.961 15 S HN 0.231 nan 8.310 nan 0.000 0.449 16 K N 0.627 121.039 120.400 0.020 0.000 2.127 16 K HA -0.131 4.189 4.320 0.000 0.000 0.208 16 K C 2.256 178.836 176.600 -0.033 0.000 1.047 16 K CA 1.777 58.062 56.287 -0.004 0.000 0.927 16 K CB -0.382 32.123 32.500 0.008 0.000 0.716 16 K HN 0.478 nan 8.250 nan 0.000 0.450 17 M N 0.250 119.818 119.600 -0.054 0.000 2.159 17 M HA -0.168 4.312 4.480 0.000 0.000 0.263 17 M C 2.257 178.474 176.300 -0.138 0.000 1.063 17 M CA 1.168 56.423 55.300 -0.076 0.000 1.110 17 M CB -0.303 32.262 32.600 -0.058 0.000 1.374 17 M HN 0.127 nan 8.290 nan 0.000 0.411 18 L N 0.012 121.087 121.223 -0.246 0.000 2.044 18 L HA -0.071 4.269 4.340 0.000 0.000 0.205 18 L C 2.225 179.005 176.870 -0.149 0.000 1.075 18 L CA 1.345 55.982 54.840 -0.337 0.000 0.747 18 L CB -0.407 41.222 42.059 -0.718 0.000 0.903 18 L HN -0.025 nan 8.230 nan 0.000 0.435 19 V N -0.152 119.773 119.914 0.018 0.000 2.287 19 V HA -0.325 3.795 4.120 0.000 0.000 0.248 19 V C 2.568 178.683 176.094 0.035 0.000 1.053 19 V CA 2.214 64.590 62.300 0.127 0.000 1.027 19 V CB -0.652 31.246 31.823 0.125 0.000 0.646 19 V HN 0.585 nan 8.190 nan 0.000 0.447 20 E N -0.337 119.861 120.200 -0.002 0.000 2.072 20 E HA -0.208 4.142 4.350 0.000 0.000 0.191 20 E C 2.186 178.773 176.600 -0.022 0.000 0.985 20 E CA 1.380 57.774 56.400 -0.010 0.000 0.801 20 E CB 0.055 29.746 29.700 -0.015 0.000 0.750 20 E HN 0.730 nan 8.360 nan 0.000 0.452 21 E N -0.220 119.953 120.200 -0.044 0.000 2.060 21 E HA -0.039 4.311 4.350 0.000 0.000 0.189 21 E C -0.150 176.421 176.600 -0.049 0.000 0.974 21 E CA 0.642 57.014 56.400 -0.046 0.000 0.808 21 E CB 0.356 30.020 29.700 -0.060 0.000 0.768 21 E HN 0.097 nan 8.360 nan 0.000 0.453 22 D N -0.065 120.291 120.400 -0.074 0.000 2.363 22 D HA 0.142 4.782 4.640 0.000 0.000 0.258 22 D C -2.110 174.151 176.300 -0.066 0.000 1.259 22 D CA -1.427 52.530 54.000 -0.071 0.000 0.921 22 D CB 1.414 42.151 40.800 -0.106 0.000 1.201 22 D HN -0.106 nan 8.370 nan 0.000 0.524 23 P HA 0.049 nan 4.420 nan 0.000 0.236 23 P C 1.526 178.890 177.300 0.107 0.000 1.177 23 P CA 0.431 63.583 63.100 0.086 0.000 0.773 23 P CB 0.437 32.200 31.700 0.105 0.000 0.878 24 G N -0.894 107.944 108.800 0.063 0.000 2.843 24 G HA2 -0.212 3.748 3.960 0.000 0.000 0.205 24 G HA3 -0.212 3.748 3.960 0.000 0.000 0.205 24 G C 0.989 175.944 174.900 0.092 0.000 1.160 24 G CA -0.108 45.035 45.100 0.071 0.000 0.819 24 G HN 0.235 nan 8.290 nan 0.000 0.516 25 F N -0.117 119.744 119.950 -0.147 0.000 2.220 25 F HA 0.275 4.802 4.527 0.000 0.000 0.290 25 F C 2.033 177.714 175.800 -0.198 0.000 1.080 25 F CA 0.412 58.264 58.000 -0.246 0.000 1.318 25 F CB 0.042 38.775 39.000 -0.445 0.000 1.063 25 F HN 0.119 nan 8.300 nan 0.000 0.498 26 F N 1.344 121.315 119.950 0.036 0.000 2.293 26 F HA -0.114 4.413 4.527 0.000 0.000 0.300 26 F C 2.271 178.037 175.800 -0.057 0.000 1.086 26 F CA 1.120 59.086 58.000 -0.055 0.000 1.375 26 F CB -0.408 38.625 39.000 0.055 0.000 1.045 26 F HN 0.057 nan 8.300 nan 0.000 0.516 27 E N 0.556 120.838 120.200 0.137 0.000 2.047 27 E HA -0.245 4.105 4.350 0.000 0.000 0.191 27 E C 2.023 178.634 176.600 0.017 0.000 0.987 27 E CA 1.128 57.571 56.400 0.071 0.000 0.799 27 E CB -0.251 29.486 29.700 0.062 0.000 0.752 27 E HN 0.350 nan 8.360 nan 0.000 0.449 28 K N 0.901 121.284 120.400 -0.027 0.000 2.148 28 K HA -0.060 4.260 4.320 0.000 0.000 0.204 28 K C 2.188 178.745 176.600 -0.072 0.000 1.050 28 K CA 0.407 56.665 56.287 -0.048 0.000 0.942 28 K CB 0.046 32.510 32.500 -0.059 0.000 0.724 28 K HN 0.046 nan 8.250 nan 0.000 0.446 29 L N 0.160 121.307 121.223 -0.126 0.000 2.093 29 L HA -0.115 4.225 4.340 0.000 0.000 0.208 29 L C 2.251 179.110 176.870 -0.018 0.000 1.085 29 L CA 1.089 55.869 54.840 -0.101 0.000 0.755 29 L CB -0.312 41.658 42.059 -0.148 0.000 0.904 29 L HN 0.245 nan 8.230 nan 0.000 0.435 30 A N -1.127 121.697 122.820 0.008 0.000 2.172 30 A HA -0.202 4.118 4.320 0.000 0.000 0.216 30 A C 2.066 179.659 177.584 0.016 0.000 1.154 30 A CA 1.049 53.100 52.037 0.024 0.000 0.701 30 A CB -0.307 18.714 19.000 0.035 0.000 0.789 30 A HN 0.511 nan 8.150 nan 0.000 0.465 31 Q N -1.570 118.235 119.800 0.007 0.000 2.378 31 Q HA 0.226 4.566 4.340 0.000 0.000 0.205 31 Q C 1.026 177.032 176.000 0.010 0.000 0.954 31 Q CA 0.489 56.297 55.803 0.008 0.000 0.901 31 Q CB -0.220 28.521 28.738 0.005 0.000 0.981 31 Q HN 0.878 nan 8.270 nan 0.000 0.483 32 A N 1.569 124.396 122.820 0.012 0.000 2.822 32 A HA -0.252 4.068 4.320 0.000 0.000 0.287 32 A C -0.022 177.574 177.584 0.020 0.000 1.479 32 A CA 0.573 52.623 52.037 0.023 0.000 0.779 32 A CB -2.188 16.830 19.000 0.030 0.000 1.022 32 A HN 0.561 nan 8.150 nan 0.000 0.532 33 Q N -0.062 119.747 119.800 0.014 0.000 2.304 33 Q HA 0.228 4.568 4.340 0.000 0.000 0.301 33 Q C 0.021 176.031 176.000 0.016 0.000 1.063 33 Q CA 0.432 56.242 55.803 0.012 0.000 0.947 33 Q CB 0.396 29.143 28.738 0.015 0.000 1.201 33 Q HN 0.570 nan 8.270 nan 0.000 0.389 34 K N 3.715 124.112 120.400 -0.005 0.000 2.447 34 K HA 0.119 4.439 4.320 0.000 0.000 0.281 34 K C -1.990 174.606 176.600 -0.007 0.000 1.031 34 K CA -1.170 55.100 56.287 -0.029 0.000 1.019 34 K CB -0.083 32.373 32.500 -0.073 0.000 0.918 34 K HN 0.471 nan 8.250 nan 0.000 0.476 35 P HA 0.053 nan 4.420 nan 0.000 0.269 35 P C -0.336 176.979 177.300 0.025 0.000 1.209 35 P CA -0.079 63.070 63.100 0.081 0.000 0.776 35 P CB 0.832 32.627 31.700 0.157 0.000 0.876 36 R N 0.414 120.946 120.500 0.053 0.000 2.308 36 R HA 0.235 4.575 4.340 0.000 0.000 0.202 36 R C -0.048 176.013 176.300 -0.398 0.000 0.898 36 R CA 0.270 56.250 56.100 -0.199 0.000 1.046 36 R CB 0.136 30.258 30.300 -0.296 0.000 1.026 36 R HN 0.420 nan 8.270 nan 0.000 0.512 37 F N 0.372 120.414 119.950 0.153 0.000 2.520 37 F HA 0.348 4.875 4.527 0.000 0.000 0.322 37 F C -0.414 175.522 175.800 0.227 0.000 1.103 37 F CA -1.434 56.685 58.000 0.198 0.000 0.926 37 F CB 1.492 40.617 39.000 0.209 0.000 1.154 37 F HN -0.258 nan 8.300 nan 0.000 0.453 38 L N 4.112 125.561 121.223 0.376 0.000 2.296 38 L HA 0.481 4.821 4.340 0.000 0.000 0.286 38 L C -1.496 175.589 176.870 0.359 0.000 1.023 38 L CA -0.667 54.399 54.840 0.377 0.000 0.812 38 L CB 1.137 43.369 42.059 0.289 0.000 1.223 38 L HN 0.722 nan 8.230 nan 0.000 0.421 39 W N 8.020 129.423 121.300 0.171 0.000 2.417 39 W HA 0.491 5.151 4.660 0.000 0.000 0.315 39 W C -1.559 175.023 176.519 0.105 0.000 1.045 39 W CA -0.904 56.499 57.345 0.097 0.000 1.221 39 W CB 1.520 31.022 29.460 0.071 0.000 1.309 39 W HN 0.432 nan 8.180 nan 0.000 0.453 40 I N 6.585 127.122 120.570 -0.055 0.000 2.354 40 I HA 0.438 4.608 4.170 0.000 0.000 0.286 40 I C 0.631 176.727 176.117 -0.035 0.000 1.007 40 I CA -0.102 61.240 61.300 0.070 0.000 1.167 40 I CB 1.064 39.103 38.000 0.066 0.000 1.320 40 I HN 0.437 nan 8.210 nan 0.000 0.458 41 G N 4.229 113.129 108.800 0.167 0.000 3.105 41 G HA2 0.442 4.402 3.960 0.000 0.000 0.277 41 G HA3 0.442 4.402 3.960 0.000 0.000 0.277 41 G C -1.514 173.463 174.900 0.130 0.000 1.375 41 G CA -0.475 44.753 45.100 0.214 0.000 0.962 41 G HN 0.554 nan 8.290 nan 0.000 0.541 42 C N -0.256 119.121 119.300 0.128 0.000 2.466 42 C HA 0.562 5.022 4.460 0.000 0.000 0.379 42 C C 2.205 177.204 174.990 0.015 0.000 1.251 42 C CA -0.029 59.036 59.018 0.079 0.000 2.263 42 C CB 0.795 28.617 27.740 0.138 0.000 2.511 42 C HN 0.680 nan 8.230 nan 0.000 0.573 43 S N 2.331 118.024 115.700 -0.013 0.000 2.419 43 S HA -0.136 4.334 4.470 0.000 0.000 0.233 43 S C 1.416 175.995 174.600 -0.034 0.000 1.016 43 S CA 1.543 59.714 58.200 -0.048 0.000 0.974 43 S CB -0.284 62.868 63.200 -0.079 0.000 0.786 43 S HN 0.844 nan 8.310 nan 0.000 0.492 44 D N 1.076 121.471 120.400 -0.009 0.000 2.158 44 D HA -0.099 4.541 4.640 0.000 0.000 0.197 44 D C 1.051 177.314 176.300 -0.062 0.000 0.995 44 D CA 1.091 55.084 54.000 -0.011 0.000 0.846 44 D CB -0.422 40.414 40.800 0.060 0.000 0.941 44 D HN 0.321 nan 8.370 nan 0.000 0.456 45 S N -0.293 115.346 115.700 -0.102 0.000 3.559 45 S HA -0.249 4.221 4.470 0.000 0.000 0.369 45 S C 1.267 175.842 174.600 -0.042 0.000 0.987 45 S CA 0.261 58.422 58.200 -0.064 0.000 1.187 45 S CB -0.594 62.572 63.200 -0.058 0.000 0.914 45 S HN 0.206 nan 8.310 nan 0.000 0.480 46 R N -0.002 120.478 120.500 -0.034 0.000 2.083 46 R HA -0.038 4.302 4.340 0.000 0.000 0.237 46 R C 0.954 177.287 176.300 0.056 0.000 1.137 46 R CA 1.739 57.870 56.100 0.052 0.000 0.951 46 R CB -0.530 29.859 30.300 0.148 0.000 0.851 46 R HN 0.479 nan 8.270 nan 0.000 0.434 47 V N 3.312 123.261 119.914 0.058 0.000 2.407 47 V HA 0.252 4.372 4.120 0.000 0.000 0.291 47 V C -2.298 173.690 176.094 -0.177 0.000 1.018 47 V CA -2.284 59.949 62.300 -0.111 0.000 0.842 47 V CB 1.675 33.342 31.823 -0.261 0.000 0.996 47 V HN 0.026 nan 8.190 nan 0.000 0.426 48 P HA 0.063 nan 4.420 nan 0.000 0.265 48 P C 0.900 177.988 177.300 -0.354 0.000 1.187 48 P CA 0.250 63.215 63.100 -0.224 0.000 0.766 48 P CB 0.804 32.392 31.700 -0.186 0.000 0.820 49 A N 3.319 125.804 122.820 -0.559 0.000 1.917 49 A HA -0.262 4.059 4.320 0.000 0.000 0.219 49 A C 1.891 179.107 177.584 -0.613 0.000 1.182 49 A CA 1.914 53.367 52.037 -0.975 0.000 0.633 49 A CB -1.070 16.773 19.000 -1.928 0.000 0.819 49 A HN 0.564 nan 8.150 nan 0.000 0.448 50 E N -0.696 119.259 120.200 -0.409 0.000 2.077 50 E HA -0.144 4.206 4.350 0.000 0.000 0.193 50 E C 2.203 178.688 176.600 -0.192 0.000 0.989 50 E CA 1.291 57.542 56.400 -0.248 0.000 0.800 50 E CB -0.215 29.387 29.700 -0.164 0.000 0.746 50 E HN 0.598 nan 8.360 nan 0.000 0.452 51 R N 0.065 120.448 120.500 -0.195 0.000 2.115 51 R HA 0.001 4.341 4.340 0.000 0.000 0.226 51 R C 2.120 178.317 176.300 -0.171 0.000 1.100 51 R CA 0.672 56.678 56.100 -0.156 0.000 0.980 51 R CB -0.125 30.088 30.300 -0.144 0.000 0.875 51 R HN 0.199 nan 8.270 nan 0.000 0.445 52 L N -0.429 120.656 121.223 -0.231 0.000 2.093 52 L HA -0.131 4.210 4.340 0.000 0.000 0.208 52 L C 2.042 178.837 176.870 -0.126 0.000 1.085 52 L CA 1.815 56.535 54.840 -0.200 0.000 0.755 52 L CB -0.214 41.712 42.059 -0.222 0.000 0.904 52 L HN 0.371 nan 8.230 nan 0.000 0.435 53 T N -5.432 109.041 114.554 -0.135 0.000 3.003 53 T HA 0.253 4.603 4.350 0.000 0.000 0.261 53 T C 1.318 175.963 174.700 -0.091 0.000 1.003 53 T CA 0.343 62.394 62.100 -0.082 0.000 0.917 53 T CB 0.757 69.590 68.868 -0.059 0.000 1.084 53 T HN 0.325 nan 8.240 nan 0.000 0.522 54 G N 2.078 110.820 108.800 -0.096 0.000 2.305 54 G HA2 -0.226 3.734 3.960 0.000 0.000 0.287 54 G HA3 -0.226 3.734 3.960 0.000 0.000 0.287 54 G C -0.111 174.749 174.900 -0.067 0.000 1.036 54 G CA 0.277 45.336 45.100 -0.069 0.000 0.887 54 G HN 0.665 nan 8.290 nan 0.000 0.505 55 L N -0.200 120.964 121.223 -0.099 0.000 2.305 55 L HA 0.466 4.806 4.340 0.000 0.000 0.281 55 L C 0.919 177.765 176.870 -0.040 0.000 1.085 55 L CA -0.688 54.104 54.840 -0.080 0.000 0.813 55 L CB 0.929 42.911 42.059 -0.128 0.000 1.157 55 L HN 0.227 nan 8.230 nan 0.000 0.436 56 E N 3.943 124.146 120.200 0.005 0.000 2.369 56 E HA 0.204 4.554 4.350 0.000 0.000 0.255 56 E C -2.235 174.386 176.600 0.034 0.000 1.172 56 E CA -1.447 54.972 56.400 0.032 0.000 0.932 56 E CB 0.356 30.085 29.700 0.048 0.000 1.040 56 E HN 0.336 nan 8.360 nan 0.000 0.454 57 P HA -0.079 nan 4.420 nan 0.000 0.261 57 P C 0.386 177.705 177.300 0.031 0.000 1.165 57 P CA 1.468 64.593 63.100 0.041 0.000 0.759 57 P CB 0.278 32.002 31.700 0.040 0.000 0.772 58 G N 2.693 111.529 108.800 0.059 0.000 2.212 58 G HA2 -0.332 3.628 3.960 0.000 0.000 0.266 58 G HA3 -0.332 3.628 3.960 0.000 0.000 0.266 58 G C 0.988 175.957 174.900 0.115 0.000 0.978 58 G CA 0.229 45.380 45.100 0.085 0.000 0.632 58 G HN 0.587 nan 8.290 nan 0.000 0.537 59 E N -0.338 119.934 120.200 0.119 0.000 2.371 59 E HA 0.192 4.542 4.350 0.000 0.000 0.194 59 E C 1.284 178.046 176.600 0.269 0.000 1.012 59 E CA 0.963 57.469 56.400 0.177 0.000 0.860 59 E CB 0.058 29.850 29.700 0.153 0.000 0.811 59 E HN 0.806 nan 8.360 nan 0.000 0.502 60 L N -2.201 119.163 121.223 0.234 0.000 2.436 60 L HA 0.535 4.875 4.340 0.000 0.000 0.268 60 L C -0.654 176.424 176.870 0.348 0.000 0.974 60 L CA -1.041 53.985 54.840 0.309 0.000 0.826 60 L CB 1.190 43.395 42.059 0.243 0.000 1.291 60 L HN -0.312 nan 8.230 nan 0.000 0.406 61 F N 2.971 123.034 119.950 0.188 0.000 2.418 61 F HA 0.631 5.158 4.527 0.000 0.000 0.341 61 F C 0.020 175.948 175.800 0.213 0.000 1.120 61 F CA -0.054 58.052 58.000 0.177 0.000 1.232 61 F CB 1.712 40.816 39.000 0.174 0.000 1.175 61 F HN 0.288 nan 8.300 nan 0.000 0.569 62 V N 4.128 124.038 119.914 -0.006 0.000 2.686 62 V HA 0.266 4.386 4.120 0.000 0.000 0.306 62 V C -1.341 174.779 176.094 0.043 0.000 1.065 62 V CA -0.813 61.543 62.300 0.092 0.000 0.894 62 V CB 1.829 33.672 31.823 0.033 0.000 1.004 62 V HN 0.745 nan 8.190 nan 0.000 0.424 63 H N 4.272 123.377 119.070 0.058 0.000 2.538 63 H HA 0.771 5.327 4.556 0.000 0.000 0.353 63 H C -0.615 174.765 175.328 0.086 0.000 1.109 63 H CA -0.732 55.333 56.048 0.028 0.000 1.192 63 H CB 1.468 31.257 29.762 0.045 0.000 1.555 63 H HN 0.591 nan 8.280 nan 0.000 0.518 64 R N 3.608 123.852 120.500 -0.427 0.000 2.538 64 R HA 0.319 4.659 4.340 0.000 0.000 0.292 64 R C -0.983 175.032 176.300 -0.475 0.000 1.008 64 R CA -0.998 54.904 56.100 -0.330 0.000 0.896 64 R CB 1.358 31.587 30.300 -0.118 0.000 1.187 64 R HN 0.867 nan 8.270 nan 0.000 0.440 65 N N -0.853 117.660 118.700 -0.311 0.000 2.761 65 N HA 0.276 5.016 4.740 0.000 0.000 0.283 65 N C -0.964 174.529 175.510 -0.029 0.000 1.377 65 N CA -0.908 52.031 53.050 -0.185 0.000 0.791 65 N CB 0.890 39.374 38.487 -0.005 0.000 1.540 65 N HN 0.095 nan 8.380 nan 0.000 0.539 66 V N 0.414 120.281 119.914 -0.079 0.000 2.409 66 V HA 0.407 4.527 4.120 0.000 0.000 0.270 66 V C 0.845 177.113 176.094 0.291 0.000 1.019 66 V CA 0.740 63.066 62.300 0.044 0.000 1.066 66 V CB -0.834 30.935 31.823 -0.090 0.000 1.021 66 V HN 1.147 nan 8.190 nan 0.000 0.476 67 A N 5.408 128.350 122.820 0.203 0.000 3.095 67 A HA -0.159 4.161 4.320 0.000 0.000 0.248 67 A C 0.808 178.496 177.584 0.174 0.000 1.369 67 A CA 0.484 52.633 52.037 0.186 0.000 0.843 67 A CB -2.144 16.959 19.000 0.171 0.000 1.064 67 A HN 1.956 nan 8.150 nan 0.000 0.636 68 N N -1.483 117.318 118.700 0.169 0.000 2.669 68 N HA -0.197 4.543 4.740 0.000 0.000 0.266 68 N C -0.307 175.270 175.510 0.111 0.000 1.024 68 N CA 1.441 54.568 53.050 0.127 0.000 0.766 68 N CB -1.531 37.009 38.487 0.088 0.000 0.898 68 N HN 0.897 nan 8.380 nan 0.000 0.548 69 L N 0.386 121.704 121.223 0.158 0.000 2.334 69 L HA 0.517 4.857 4.340 0.000 0.000 0.275 69 L C 0.509 177.379 176.870 -0.000 0.000 1.036 69 L CA -1.153 53.696 54.840 0.016 0.000 0.807 69 L CB 1.971 43.930 42.059 -0.167 0.000 1.231 69 L HN 0.038 nan 8.230 nan 0.000 0.438 70 V N 4.503 124.354 119.914 -0.106 0.000 2.276 70 V HA 0.324 4.444 4.120 0.000 0.000 0.268 70 V C 0.239 176.164 176.094 -0.283 0.000 1.032 70 V CA -0.306 61.920 62.300 -0.124 0.000 0.810 70 V CB 0.930 32.706 31.823 -0.079 0.000 1.060 70 V HN 0.496 nan 8.190 nan 0.000 0.446 71 I N 3.227 123.576 120.570 -0.368 0.000 2.474 71 I HA 0.248 4.418 4.170 0.000 0.000 0.287 71 I C 1.773 177.706 176.117 -0.306 0.000 1.048 71 I CA -0.454 60.522 61.300 -0.539 0.000 1.383 71 I CB 0.794 38.342 38.000 -0.754 0.000 1.412 71 I HN 0.561 nan 8.210 nan 0.000 0.531 72 H N 3.345 122.310 119.070 -0.174 0.000 2.394 72 H HA -0.131 4.425 4.556 0.000 0.000 0.297 72 H C 1.484 176.765 175.328 -0.079 0.000 1.113 72 H CA 2.072 58.061 56.048 -0.097 0.000 1.277 72 H CB -0.273 29.449 29.762 -0.067 0.000 1.370 72 H HN 0.679 nan 8.280 nan 0.000 0.506 73 T N -1.515 113.053 114.554 0.025 0.000 3.266 73 T HA 0.098 4.448 4.350 0.000 0.000 0.278 73 T C -0.001 174.707 174.700 0.013 0.000 1.010 73 T CA -0.465 61.651 62.100 0.028 0.000 0.909 73 T CB 0.113 69.009 68.868 0.047 0.000 1.122 73 T HN 0.006 nan 8.240 nan 0.000 0.536 74 D N 1.466 121.860 120.400 -0.011 0.000 2.428 74 D HA 0.226 4.866 4.640 0.000 0.000 0.221 74 D C 1.018 177.340 176.300 0.037 0.000 1.123 74 D CA -0.914 53.109 54.000 0.038 0.000 0.869 74 D CB 0.870 41.699 40.800 0.049 0.000 1.032 74 D HN 0.004 nan 8.370 nan 0.000 0.506 75 L N 4.566 125.815 121.223 0.043 0.000 2.275 75 L HA -0.042 4.298 4.340 0.000 0.000 0.215 75 L C 1.686 178.561 176.870 0.008 0.000 1.119 75 L CA 1.180 56.033 54.840 0.021 0.000 0.790 75 L CB -0.894 41.178 42.059 0.022 0.000 0.919 75 L HN 0.496 nan 8.230 nan 0.000 0.443 76 N N -0.604 118.116 118.700 0.033 0.000 2.006 76 N HA -0.262 4.478 4.740 0.000 0.000 0.196 76 N C 2.140 177.571 175.510 -0.131 0.000 1.057 76 N CA 2.082 55.135 53.050 0.006 0.000 0.853 76 N CB -0.880 37.664 38.487 0.096 0.000 1.051 76 N HN 0.525 nan 8.380 nan 0.000 0.423 77 C N 0.997 120.195 119.300 -0.170 0.000 2.413 77 C HA 0.028 4.488 4.460 0.000 0.000 0.276 77 C C 2.972 177.843 174.990 -0.200 0.000 1.248 77 C CA 0.422 59.191 59.018 -0.417 0.000 1.742 77 C CB -1.470 26.199 27.740 -0.119 0.000 2.017 77 C HN 0.532 nan 8.230 nan 0.000 0.481 78 L N 0.691 121.861 121.223 -0.088 0.000 2.191 78 L HA -0.092 4.248 4.340 0.000 0.000 0.212 78 L C 2.766 179.620 176.870 -0.026 0.000 1.103 78 L CA 1.551 56.362 54.840 -0.049 0.000 0.769 78 L CB -0.433 41.610 42.059 -0.028 0.000 0.908 78 L HN 0.377 nan 8.230 nan 0.000 0.438 79 S N -0.719 114.965 115.700 -0.027 0.000 2.357 79 S HA -0.119 4.351 4.470 0.000 0.000 0.221 79 S C 2.052 176.692 174.600 0.067 0.000 1.031 79 S CA 0.988 59.196 58.200 0.012 0.000 0.982 79 S CB -0.142 63.055 63.200 -0.005 0.000 0.853 79 S HN 0.140 nan 8.310 nan 0.000 0.458 80 V N 1.892 121.820 119.914 0.023 0.000 2.231 80 V HA -0.204 3.916 4.120 0.000 0.000 0.248 80 V C 2.361 178.595 176.094 0.234 0.000 1.054 80 V CA 1.798 64.193 62.300 0.158 0.000 1.015 80 V CB -0.985 30.815 31.823 -0.039 0.000 0.638 80 V HN 0.329 nan 8.190 nan 0.000 0.444 81 V N -0.346 119.618 119.914 0.084 0.000 2.332 81 V HA -0.324 3.796 4.120 0.000 0.000 0.248 81 V C 2.531 178.646 176.094 0.035 0.000 1.055 81 V CA 2.381 64.712 62.300 0.053 0.000 1.038 81 V CB -0.693 31.120 31.823 -0.017 0.000 0.651 81 V HN 0.602 nan 8.190 nan 0.000 0.450 82 Q N -1.034 118.789 119.800 0.039 0.000 2.084 82 Q HA -0.241 4.099 4.340 0.000 0.000 0.202 82 Q C 2.246 178.279 176.000 0.056 0.000 0.978 82 Q CA 2.186 58.003 55.803 0.023 0.000 0.844 82 Q CB -0.287 28.466 28.738 0.026 0.000 0.898 82 Q HN 0.739 nan 8.270 nan 0.000 0.426 83 Y N 0.717 121.010 120.300 -0.013 0.000 2.089 83 Y HA -0.228 4.322 4.550 0.000 0.000 0.282 83 Y C 2.268 178.082 175.900 -0.143 0.000 1.139 83 Y CA 2.037 60.112 58.100 -0.042 0.000 1.123 83 Y CB -0.757 37.727 38.460 0.040 0.000 0.980 83 Y HN 0.184 nan 8.280 nan 0.000 0.493 84 A N -0.688 122.082 122.820 -0.083 0.000 1.927 84 A HA -0.246 4.074 4.320 0.000 0.000 0.220 84 A C 2.353 179.805 177.584 -0.219 0.000 1.185 84 A CA 2.626 54.508 52.037 -0.258 0.000 0.639 84 A CB -1.405 17.602 19.000 0.011 0.000 0.820 84 A HN 0.387 nan 8.150 nan 0.000 0.451 85 V N -0.304 119.527 119.914 -0.139 0.000 2.374 85 V HA -0.109 4.011 4.120 0.000 0.000 0.241 85 V C 2.040 178.040 176.094 -0.156 0.000 1.034 85 V CA 2.037 64.251 62.300 -0.142 0.000 1.037 85 V CB -0.609 31.134 31.823 -0.133 0.000 0.682 85 V HN 0.487 nan 8.190 nan 0.000 0.463 86 D N -0.246 120.068 120.400 -0.145 0.000 2.162 86 D HA -0.061 4.579 4.640 0.000 0.000 0.203 86 D C 1.905 178.101 176.300 -0.174 0.000 0.967 86 D CA 1.108 55.030 54.000 -0.129 0.000 0.840 86 D CB 0.114 40.863 40.800 -0.085 0.000 0.972 86 D HN 0.347 nan 8.370 nan 0.000 0.482 87 V N 0.010 119.757 119.914 -0.279 0.000 2.690 87 V HA 0.063 4.183 4.120 0.000 0.000 0.240 87 V C 2.259 178.102 176.094 -0.418 0.000 1.078 87 V CA 0.405 62.483 62.300 -0.370 0.000 1.102 87 V CB -0.150 31.332 31.823 -0.568 0.000 0.800 87 V HN 0.076 nan 8.190 nan 0.000 0.479 88 L N -0.100 120.801 121.223 -0.535 0.000 2.418 88 L HA 0.149 4.490 4.340 0.000 0.000 0.218 88 L C 0.730 177.440 176.870 -0.267 0.000 1.125 88 L CA 0.530 55.119 54.840 -0.418 0.000 0.835 88 L CB -0.449 41.291 42.059 -0.532 0.000 0.953 88 L HN 0.437 nan 8.230 nan 0.000 0.454 89 E N 0.117 120.175 120.200 -0.236 0.000 2.389 89 E HA -0.174 4.176 4.350 0.000 0.000 0.243 89 E C 0.150 176.654 176.600 -0.159 0.000 1.154 89 E CA 0.373 56.671 56.400 -0.169 0.000 0.723 89 E CB -2.183 27.434 29.700 -0.139 0.000 1.261 89 E HN 0.412 nan 8.360 nan 0.000 0.390 90 V N -2.133 117.682 119.914 -0.164 0.000 3.032 90 V HA -0.029 4.091 4.120 0.000 0.000 0.307 90 V C 1.278 177.269 176.094 -0.171 0.000 1.097 90 V CA 0.507 62.715 62.300 -0.153 0.000 1.191 90 V CB 1.085 32.855 31.823 -0.088 0.000 0.964 90 V HN 0.262 nan 8.190 nan 0.000 0.494 91 E N 0.781 120.831 120.200 -0.250 0.000 2.364 91 E HA 0.172 4.522 4.350 0.000 0.000 0.196 91 E C -0.172 176.121 176.600 -0.511 0.000 0.990 91 E CA 0.212 56.401 56.400 -0.352 0.000 0.886 91 E CB 0.263 29.730 29.700 -0.388 0.000 0.866 91 E HN 0.826 nan 8.360 nan 0.000 0.493 92 H N -0.273 118.747 119.070 -0.084 0.000 2.679 92 H HA 0.426 4.982 4.556 0.000 0.000 0.360 92 H C -0.700 174.711 175.328 0.139 0.000 1.105 92 H CA -0.489 55.626 56.048 0.112 0.000 1.196 92 H CB 1.689 31.566 29.762 0.190 0.000 1.636 92 H HN -0.072 nan 8.280 nan 0.000 0.531 93 I N 4.470 125.204 120.570 0.273 0.000 2.436 93 I HA 0.316 4.486 4.170 0.000 0.000 0.289 93 I C -0.206 175.948 176.117 0.061 0.000 1.010 93 I CA -0.481 60.904 61.300 0.141 0.000 1.098 93 I CB 1.844 39.876 38.000 0.054 0.000 1.266 93 I HN 0.288 nan 8.210 nan 0.000 0.434 94 I N 7.115 127.591 120.570 -0.158 0.000 2.389 94 I HA 0.432 4.602 4.170 0.000 0.000 0.288 94 I C -0.448 175.312 176.117 -0.595 0.000 0.999 94 I CA -0.478 60.487 61.300 -0.558 0.000 1.129 94 I CB 1.843 39.220 38.000 -1.039 0.000 1.288 94 I HN 0.367 nan 8.210 nan 0.000 0.444 95 I N 5.958 126.264 120.570 -0.440 0.000 2.339 95 I HA 0.302 4.473 4.170 0.000 0.000 0.290 95 I C -0.504 175.424 176.117 -0.315 0.000 0.994 95 I CA -0.403 60.705 61.300 -0.321 0.000 1.191 95 I CB 1.585 39.506 38.000 -0.132 0.000 1.343 95 I HN 0.544 nan 8.210 nan 0.000 0.458 96 C N 5.963 125.072 119.300 -0.318 0.000 2.346 96 C HA 0.822 5.282 4.460 0.000 0.000 0.326 96 C C 0.630 175.659 174.990 0.065 0.000 1.224 96 C CA -0.161 58.800 59.018 -0.096 0.000 1.408 96 C CB -0.089 27.568 27.740 -0.137 0.000 2.089 96 C HN 0.953 nan 8.230 nan 0.000 0.456 97 G N 3.104 111.937 108.800 0.054 0.000 2.613 97 G HA2 0.767 4.727 3.960 0.000 0.000 0.303 97 G HA3 0.767 4.727 3.960 0.000 0.000 0.303 97 G C -1.184 173.676 174.900 -0.068 0.000 1.312 97 G CA -0.434 44.681 45.100 0.024 0.000 1.036 97 G HN 1.066 nan 8.290 nan 0.000 0.513 98 H N -2.902 115.924 119.070 -0.406 0.000 3.029 98 H HA 0.469 5.025 4.556 0.000 0.000 0.358 98 H C -1.675 173.376 175.328 -0.463 0.000 1.129 98 H CA -1.111 54.532 56.048 -0.675 0.000 1.230 98 H CB 0.746 29.956 29.762 -0.919 0.000 1.827 98 H HN 0.447 nan 8.280 nan 0.000 0.530 99 Y N 1.930 122.081 120.300 -0.249 0.000 2.610 99 Y HA 0.283 4.834 4.550 0.000 0.000 0.332 99 Y C 1.784 177.545 175.900 -0.231 0.000 1.201 99 Y CA 1.447 59.442 58.100 -0.175 0.000 1.465 99 Y CB 0.892 39.323 38.460 -0.049 0.000 1.283 99 Y HN 1.182 nan 8.280 nan 0.000 0.563 100 G N 0.615 109.377 108.800 -0.064 0.000 2.176 100 G HA2 -0.353 3.607 3.960 0.000 0.000 0.253 100 G HA3 -0.353 3.607 3.960 0.000 0.000 0.253 100 G C 0.318 175.081 174.900 -0.228 0.000 0.979 100 G CA -0.369 44.671 45.100 -0.100 0.000 0.641 100 G HN 0.917 nan 8.290 nan 0.000 0.530 101 C N 1.485 120.485 119.300 -0.500 0.000 2.465 101 C HA 0.430 4.890 4.460 0.000 0.000 0.402 101 C C 2.297 177.189 174.990 -0.164 0.000 1.448 101 C CA 1.266 59.988 59.018 -0.494 0.000 1.589 101 C CB -0.098 27.341 27.740 -0.502 0.000 2.535 101 C HN 1.022 nan 8.230 nan 0.000 0.600 102 G N 4.137 112.903 108.800 -0.056 0.000 2.453 102 G HA2 0.114 4.074 3.960 0.000 0.000 0.215 102 G HA3 0.114 4.074 3.960 0.000 0.000 0.215 102 G C 1.526 176.414 174.900 -0.019 0.000 1.147 102 G CA 0.921 46.005 45.100 -0.026 0.000 0.802 102 G HN 1.070 nan 8.290 nan 0.000 0.535 103 G N 0.961 109.765 108.800 0.008 0.000 2.480 103 G HA2 -0.224 3.736 3.960 0.000 0.000 0.216 103 G HA3 -0.224 3.736 3.960 0.000 0.000 0.216 103 G C 1.772 176.668 174.900 -0.007 0.000 1.200 103 G CA 1.408 46.526 45.100 0.031 0.000 0.782 103 G HN 0.277 nan 8.290 nan 0.000 0.554 104 V N 0.667 120.558 119.914 -0.039 0.000 2.392 104 V HA -0.251 3.869 4.120 0.000 0.000 0.249 104 V C 2.746 178.764 176.094 -0.127 0.000 1.059 104 V CA 2.381 64.637 62.300 -0.073 0.000 1.051 104 V CB -0.472 31.300 31.823 -0.084 0.000 0.658 104 V HN 0.543 nan 8.190 nan 0.000 0.455 105 Q N -0.138 119.595 119.800 -0.112 0.000 2.049 105 Q HA -0.133 4.207 4.340 0.000 0.000 0.198 105 Q C 2.285 178.202 176.000 -0.138 0.000 0.971 105 Q CA 1.612 57.337 55.803 -0.129 0.000 0.833 105 Q CB -0.298 28.388 28.738 -0.087 0.000 0.896 105 Q HN 0.604 nan 8.270 nan 0.000 0.434 106 A N 0.717 123.483 122.820 -0.090 0.000 1.978 106 A HA -0.153 4.167 4.320 0.000 0.000 0.220 106 A C 2.218 179.743 177.584 -0.098 0.000 1.170 106 A CA 1.645 53.638 52.037 -0.073 0.000 0.636 106 A CB -0.868 18.115 19.000 -0.028 0.000 0.810 106 A HN 0.559 nan 8.150 nan 0.000 0.448 107 A N -0.787 121.960 122.820 -0.122 0.000 1.930 107 A HA 0.060 4.380 4.320 0.000 0.000 0.217 107 A C 2.202 179.619 177.584 -0.278 0.000 1.175 107 A CA 1.807 53.760 52.037 -0.140 0.000 0.627 107 A CB -0.621 18.308 19.000 -0.119 0.000 0.815 107 A HN 0.371 nan 8.150 nan 0.000 0.443 108 V N -0.485 119.153 119.914 -0.459 0.000 2.331 108 V HA -0.147 3.973 4.120 0.000 0.000 0.242 108 V C 2.290 178.113 176.094 -0.451 0.000 1.034 108 V CA 1.874 63.697 62.300 -0.795 0.000 1.027 108 V CB -0.768 30.403 31.823 -1.087 0.000 0.667 108 V HN 0.591 nan 8.190 nan 0.000 0.457 109 E N 0.281 120.315 120.200 -0.276 0.000 2.153 109 E HA -0.174 4.177 4.350 0.000 0.000 0.194 109 E C 0.938 177.486 176.600 -0.087 0.000 0.988 109 E CA 0.711 57.026 56.400 -0.143 0.000 0.811 109 E CB -0.138 29.504 29.700 -0.097 0.000 0.746 109 E HN 0.650 nan 8.360 nan 0.000 0.466 110 N N 1.081 119.729 118.700 -0.088 0.000 2.714 110 N HA -0.110 4.630 4.740 0.000 0.000 0.253 110 N C -2.412 173.090 175.510 -0.013 0.000 1.024 110 N CA -0.371 52.658 53.050 -0.036 0.000 0.726 110 N CB -0.233 38.249 38.487 -0.008 0.000 0.908 110 N HN 0.098 nan 8.380 nan 0.000 0.542 111 P HA 0.080 nan 4.420 nan 0.000 0.274 111 P C -0.540 176.761 177.300 0.002 0.000 1.246 111 P CA 0.109 63.205 63.100 -0.006 0.000 0.795 111 P CB 0.511 32.204 31.700 -0.011 0.000 1.006 112 E N 0.908 121.111 120.200 0.005 0.000 1.881 112 E HA 0.077 4.427 4.350 0.000 0.000 0.264 112 E C 0.523 177.127 176.600 0.007 0.000 1.243 112 E CA 0.005 56.410 56.400 0.008 0.000 0.965 112 E CB -0.250 29.454 29.700 0.008 0.000 1.055 112 E HN 0.370 nan 8.360 nan 0.000 0.412 113 L N 1.660 122.889 121.223 0.010 0.000 2.590 113 L HA 0.242 4.582 4.340 0.000 0.000 0.227 113 L C 1.217 178.093 176.870 0.010 0.000 1.099 113 L CA 0.154 54.998 54.840 0.008 0.000 0.872 113 L CB -0.081 41.983 42.059 0.008 0.000 1.088 113 L HN 0.685 nan 8.230 nan 0.000 0.479 114 G N 0.776 109.586 108.800 0.015 0.000 2.481 114 G HA2 -0.331 3.629 3.960 0.000 0.000 0.230 114 G HA3 -0.331 3.629 3.960 0.000 0.000 0.230 114 G C 0.237 175.153 174.900 0.026 0.000 1.210 114 G CA -0.005 45.105 45.100 0.016 0.000 0.936 114 G HN -0.014 nan 8.290 nan 0.000 0.583 115 L N 0.320 121.557 121.223 0.023 0.000 2.043 115 L HA 0.003 4.343 4.340 0.000 0.000 0.212 115 L C 2.730 179.636 176.870 0.060 0.000 1.075 115 L CA 3.118 57.979 54.840 0.035 0.000 0.752 115 L CB -0.716 41.355 42.059 0.019 0.000 0.891 115 L HN 0.836 nan 8.230 nan 0.000 0.432 116 I N -0.026 120.570 120.570 0.043 0.000 2.335 116 I HA -0.316 3.854 4.170 0.000 0.000 0.251 116 I C 2.069 178.266 176.117 0.133 0.000 1.129 116 I CA 1.347 62.689 61.300 0.069 0.000 1.402 116 I CB -0.664 37.350 38.000 0.023 0.000 1.069 116 I HN 0.383 nan 8.210 nan 0.000 0.424 117 N N 1.243 119.997 118.700 0.090 0.000 2.137 117 N HA -0.213 4.527 4.740 0.000 0.000 0.190 117 N C 1.588 177.160 175.510 0.104 0.000 1.017 117 N CA 1.488 54.588 53.050 0.083 0.000 0.859 117 N CB -0.578 37.939 38.487 0.050 0.000 1.002 117 N HN 0.504 nan 8.380 nan 0.000 0.428 118 N N -0.191 118.580 118.700 0.119 0.000 2.058 118 N HA -0.194 4.546 4.740 0.000 0.000 0.191 118 N C 1.623 177.235 175.510 0.169 0.000 1.037 118 N CA 0.774 53.891 53.050 0.112 0.000 0.848 118 N CB -0.535 38.025 38.487 0.122 0.000 1.021 118 N HN 0.464 nan 8.380 nan 0.000 0.422 119 W N 2.464 123.807 121.300 0.071 0.000 2.321 119 W HA -0.117 4.543 4.660 0.000 0.000 0.306 119 W C 1.617 178.223 176.519 0.145 0.000 1.217 119 W CA 0.881 58.311 57.345 0.141 0.000 1.257 119 W CB -0.232 29.282 29.460 0.090 0.000 1.145 119 W HN 0.055 nan 8.180 nan 0.000 0.509 120 L N 0.397 121.785 121.223 0.275 0.000 2.291 120 L HA -0.203 4.137 4.340 0.000 0.000 0.214 120 L C 2.468 179.368 176.870 0.049 0.000 1.120 120 L CA 0.402 55.333 54.840 0.151 0.000 0.799 120 L CB -0.880 41.257 42.059 0.130 0.000 0.925 120 L HN -0.049 nan 8.230 nan 0.000 0.446 121 L N -0.710 120.510 121.223 -0.004 0.000 2.187 121 L HA -0.255 4.085 4.340 0.000 0.000 0.213 121 L C 2.615 179.413 176.870 -0.119 0.000 1.100 121 L CA 0.935 55.734 54.840 -0.068 0.000 0.765 121 L CB -0.749 41.231 42.059 -0.131 0.000 0.904 121 L HN 0.415 nan 8.230 nan 0.000 0.437 122 H N -0.560 118.474 119.070 -0.059 0.000 2.457 122 H HA -0.048 4.508 4.556 0.000 0.000 0.294 122 H C 2.322 177.628 175.328 -0.036 0.000 1.064 122 H CA 1.309 57.302 56.048 -0.090 0.000 1.330 122 H CB 0.257 29.876 29.762 -0.238 0.000 1.395 122 H HN 0.415 nan 8.280 nan 0.000 0.541 123 I N 0.211 120.829 120.570 0.079 0.000 2.400 123 I HA -0.155 4.015 4.170 0.000 0.000 0.248 123 I C 2.628 178.802 176.117 0.094 0.000 1.109 123 I CA 0.498 61.842 61.300 0.074 0.000 1.425 123 I CB -0.096 37.927 38.000 0.038 0.000 1.094 123 I HN 0.046 nan 8.210 nan 0.000 0.425 124 R N 0.897 121.444 120.500 0.079 0.000 2.103 124 R HA -0.217 4.123 4.340 0.000 0.000 0.242 124 R C 1.851 178.320 176.300 0.283 0.000 1.142 124 R CA 1.878 58.069 56.100 0.152 0.000 0.960 124 R CB -0.472 29.939 30.300 0.186 0.000 0.858 124 R HN 0.362 nan 8.270 nan 0.000 0.439 125 D N 0.524 121.049 120.400 0.208 0.000 2.133 125 D HA -0.170 4.470 4.640 0.000 0.000 0.195 125 D C 1.858 178.274 176.300 0.194 0.000 0.997 125 D CA 1.228 55.352 54.000 0.206 0.000 0.840 125 D CB -0.198 40.674 40.800 0.121 0.000 0.947 125 D HN 0.274 nan 8.370 nan 0.000 0.452 126 I N -0.762 119.912 120.570 0.174 0.000 2.315 126 I HA -0.210 3.960 4.170 0.000 0.000 0.248 126 I C 2.239 178.474 176.117 0.197 0.000 1.117 126 I CA 0.482 61.885 61.300 0.171 0.000 1.404 126 I CB -0.157 37.971 38.000 0.212 0.000 1.071 126 I HN 0.081 nan 8.210 nan 0.000 0.419 127 W N 1.380 122.646 121.300 -0.056 0.000 2.338 127 W HA -0.211 4.449 4.660 0.000 0.000 0.304 127 W C 2.177 178.531 176.519 -0.275 0.000 1.212 127 W CA 1.625 58.843 57.345 -0.213 0.000 1.264 127 W CB -0.577 28.619 29.460 -0.441 0.000 1.142 127 W HN 0.027 nan 8.180 nan 0.000 0.512 128 F N -0.166 119.868 119.950 0.140 0.000 2.367 128 F HA -0.035 4.492 4.527 0.000 0.000 0.298 128 F C 2.403 178.157 175.800 -0.077 0.000 1.094 128 F CA 1.418 59.416 58.000 -0.002 0.000 1.409 128 F CB -0.641 38.392 39.000 0.056 0.000 1.064 128 F HN -0.255 nan 8.300 nan 0.000 0.528 129 K N -0.112 120.304 120.400 0.027 0.000 2.097 129 K HA -0.156 4.164 4.320 0.000 0.000 0.206 129 K C 0.675 177.089 176.600 -0.311 0.000 1.049 129 K CA 1.309 57.488 56.287 -0.180 0.000 0.933 129 K CB -0.106 32.198 32.500 -0.327 0.000 0.717 129 K HN 0.277 nan 8.250 nan 0.000 0.442 130 H N -0.030 119.035 119.070 -0.009 0.000 2.524 130 H HA 0.104 4.660 4.556 0.000 0.000 0.297 130 H C 1.324 176.549 175.328 -0.171 0.000 1.115 130 H CA 0.365 56.372 56.048 -0.068 0.000 1.027 130 H CB 0.565 30.294 29.762 -0.055 0.000 1.591 130 H HN 0.280 nan 8.280 nan 0.000 0.543 131 S N -0.892 114.743 115.700 -0.107 0.000 2.419 131 S HA -0.131 4.339 4.470 0.000 0.000 0.233 131 S C 2.014 176.527 174.600 -0.145 0.000 1.016 131 S CA 1.139 59.215 58.200 -0.207 0.000 0.974 131 S CB 0.134 63.282 63.200 -0.086 0.000 0.786 131 S HN 0.164 nan 8.310 nan 0.000 0.492 132 S N 1.760 117.420 115.700 -0.066 0.000 2.325 132 S HA 0.181 4.651 4.470 0.000 0.000 0.214 132 S C 1.713 176.281 174.600 -0.053 0.000 1.031 132 S CA 0.774 58.945 58.200 -0.048 0.000 0.972 132 S CB -0.752 62.436 63.200 -0.020 0.000 0.908 132 S HN 0.516 nan 8.310 nan 0.000 0.453 133 L N 1.473 122.676 121.223 -0.032 0.000 2.030 133 L HA -0.239 4.101 4.340 0.000 0.000 0.222 133 L C 2.073 178.901 176.870 -0.070 0.000 1.082 133 L CA 1.665 56.478 54.840 -0.044 0.000 0.785 133 L CB -0.301 41.737 42.059 -0.034 0.000 0.895 133 L HN 0.325 nan 8.230 nan 0.000 0.439 134 L N -1.023 120.134 121.223 -0.111 0.000 2.044 134 L HA -0.085 4.255 4.340 0.000 0.000 0.205 134 L C 2.613 179.398 176.870 -0.142 0.000 1.075 134 L CA 1.152 55.899 54.840 -0.155 0.000 0.747 134 L CB -1.088 40.773 42.059 -0.330 0.000 0.903 134 L HN 0.416 nan 8.230 nan 0.000 0.435 135 G N -0.643 108.063 108.800 -0.157 0.000 2.462 135 G HA2 -0.224 3.736 3.960 0.000 0.000 0.220 135 G HA3 -0.224 3.736 3.960 0.000 0.000 0.220 135 G C 1.265 176.128 174.900 -0.060 0.000 1.121 135 G CA 0.442 45.478 45.100 -0.107 0.000 0.758 135 G HN 0.423 nan 8.290 nan 0.000 0.559 136 E N -0.679 119.490 120.200 -0.053 0.000 2.437 136 E HA 0.260 4.610 4.350 0.000 0.000 0.189 136 E C 0.528 177.110 176.600 -0.029 0.000 1.054 136 E CA -0.343 56.036 56.400 -0.035 0.000 0.874 136 E CB 0.191 29.872 29.700 -0.032 0.000 1.011 136 E HN 0.455 nan 8.360 nan 0.000 0.474 137 M N 1.188 120.769 119.600 -0.031 0.000 2.535 137 M HA 0.436 4.916 4.480 0.000 0.000 0.314 137 M C -2.755 173.537 176.300 -0.013 0.000 1.153 137 M CA -2.287 53.000 55.300 -0.022 0.000 0.924 137 M CB 2.007 34.591 32.600 -0.026 0.000 1.710 137 M HN -0.303 nan 8.290 nan 0.000 0.451 138 P HA 0.033 nan 4.420 nan 0.000 0.271 138 P C -0.109 177.199 177.300 0.014 0.000 1.216 138 P CA -0.093 63.008 63.100 0.001 0.000 0.771 138 P CB 0.549 32.248 31.700 -0.002 0.000 0.864 139 Q N 2.451 122.264 119.800 0.023 0.000 2.197 139 Q HA -0.275 4.065 4.340 0.000 0.000 0.211 139 Q C 0.908 176.940 176.000 0.053 0.000 0.993 139 Q CA 2.151 57.981 55.803 0.046 0.000 0.883 139 Q CB -0.136 28.630 28.738 0.047 0.000 0.916 139 Q HN 0.510 nan 8.270 nan 0.000 0.418 140 E N -0.892 119.327 120.200 0.033 0.000 2.418 140 E HA -0.042 4.308 4.350 0.000 0.000 0.197 140 E C 1.732 178.348 176.600 0.027 0.000 1.026 140 E CA 0.392 56.809 56.400 0.027 0.000 0.862 140 E CB 0.131 29.838 29.700 0.011 0.000 0.799 140 E HN 0.176 nan 8.360 nan 0.000 0.518 141 R N -0.086 120.432 120.500 0.029 0.000 2.308 141 R HA 0.206 4.546 4.340 0.000 0.000 0.202 141 R C 1.648 177.984 176.300 0.060 0.000 0.898 141 R CA 0.036 56.152 56.100 0.027 0.000 1.046 141 R CB 0.269 30.573 30.300 0.007 0.000 1.026 141 R HN 0.108 nan 8.270 nan 0.000 0.512 142 R N 0.365 120.919 120.500 0.090 0.000 2.105 142 R HA -0.121 4.219 4.340 0.000 0.000 0.239 142 R C 1.941 178.363 176.300 0.203 0.000 1.135 142 R CA 1.155 57.348 56.100 0.154 0.000 0.967 142 R CB -0.300 30.131 30.300 0.218 0.000 0.861 142 R HN 0.008 nan 8.270 nan 0.000 0.442 143 L N 1.017 122.329 121.223 0.148 0.000 2.027 143 L HA -0.153 4.187 4.340 0.000 0.000 0.206 143 L C 1.671 178.612 176.870 0.120 0.000 1.074 143 L CA 1.768 56.671 54.840 0.106 0.000 0.745 143 L CB -0.349 41.740 42.059 0.051 0.000 0.898 143 L HN 0.066 nan 8.230 nan 0.000 0.433 144 D N -1.530 118.954 120.400 0.141 0.000 2.178 144 D HA -0.133 4.507 4.640 0.000 0.000 0.202 144 D C 2.044 178.480 176.300 0.227 0.000 0.974 144 D CA 1.461 55.608 54.000 0.246 0.000 0.841 144 D CB -0.027 40.852 40.800 0.131 0.000 0.953 144 D HN 0.307 nan 8.370 nan 0.000 0.478 145 T N 1.044 115.685 114.554 0.144 0.000 2.857 145 T HA -0.082 4.268 4.350 0.000 0.000 0.266 145 T C 1.871 176.639 174.700 0.113 0.000 1.048 145 T CA 0.281 62.447 62.100 0.110 0.000 1.139 145 T CB -0.106 68.799 68.868 0.062 0.000 0.874 145 T HN 0.050 nan 8.240 nan 0.000 0.455 146 L N 1.022 122.339 121.223 0.156 0.000 2.093 146 L HA 0.037 4.377 4.340 0.000 0.000 0.208 146 L C 2.586 179.520 176.870 0.107 0.000 1.085 146 L CA 1.350 56.301 54.840 0.185 0.000 0.755 146 L CB -1.113 41.103 42.059 0.263 0.000 0.904 146 L HN 0.370 nan 8.230 nan 0.000 0.435 147 C N 0.220 119.562 119.300 0.069 0.000 2.413 147 C HA -0.189 4.271 4.460 0.000 0.000 0.276 147 C C 2.610 177.588 174.990 -0.020 0.000 1.236 147 C CA 1.570 60.578 59.018 -0.016 0.000 1.735 147 C CB -0.879 26.808 27.740 -0.089 0.000 2.031 147 C HN 0.693 nan 8.230 nan 0.000 0.474 148 E N 0.128 120.348 120.200 0.032 0.000 2.072 148 E HA -0.144 4.206 4.350 0.000 0.000 0.191 148 E C 2.147 178.774 176.600 0.044 0.000 0.985 148 E CA 1.212 57.636 56.400 0.041 0.000 0.801 148 E CB -0.243 29.512 29.700 0.093 0.000 0.750 148 E HN 0.661 nan 8.360 nan 0.000 0.452 149 L N 1.230 122.480 121.223 0.044 0.000 2.083 149 L HA -0.215 4.125 4.340 0.000 0.000 0.209 149 L C 2.388 179.328 176.870 0.116 0.000 1.083 149 L CA 1.103 55.968 54.840 0.040 0.000 0.752 149 L CB -0.345 41.734 42.059 0.034 0.000 0.899 149 L HN 0.171 nan 8.230 nan 0.000 0.433 150 N N -0.372 118.390 118.700 0.104 0.000 2.142 150 N HA -0.145 4.595 4.740 0.000 0.000 0.186 150 N C 1.663 177.219 175.510 0.076 0.000 1.023 150 N CA 1.218 54.327 53.050 0.098 0.000 0.852 150 N CB -0.032 38.495 38.487 0.068 0.000 0.998 150 N HN 0.026 nan 8.380 nan 0.000 0.424 151 V N 0.871 120.819 119.914 0.056 0.000 2.307 151 V HA -0.210 3.910 4.120 0.000 0.000 0.245 151 V C 2.358 178.501 176.094 0.083 0.000 1.045 151 V CA 1.718 64.048 62.300 0.050 0.000 1.024 151 V CB -0.541 31.304 31.823 0.036 0.000 0.651 151 V HN 0.375 nan 8.190 nan 0.000 0.449 152 M N -0.602 119.063 119.600 0.108 0.000 2.144 152 M HA -0.214 4.266 4.480 0.000 0.000 0.260 152 M C 2.204 178.637 176.300 0.220 0.000 1.067 152 M CA 1.796 57.195 55.300 0.165 0.000 1.095 152 M CB -0.463 32.227 32.600 0.149 0.000 1.365 152 M HN 0.343 nan 8.290 nan 0.000 0.406 153 E N -0.217 120.108 120.200 0.207 0.000 2.158 153 E HA -0.126 4.224 4.350 0.000 0.000 0.191 153 E C 2.123 178.792 176.600 0.116 0.000 0.982 153 E CA 0.831 57.354 56.400 0.205 0.000 0.823 153 E CB -0.134 29.699 29.700 0.221 0.000 0.766 153 E HN 0.571 nan 8.360 nan 0.000 0.468 154 Q N 0.414 120.252 119.800 0.063 0.000 2.137 154 Q HA -0.019 4.321 4.340 0.000 0.000 0.198 154 Q C 2.508 178.511 176.000 0.003 0.000 0.960 154 Q CA 0.468 56.268 55.803 -0.004 0.000 0.847 154 Q CB -0.642 28.088 28.738 -0.015 0.000 0.915 154 Q HN 0.125 nan 8.270 nan 0.000 0.448 155 V N 0.871 120.810 119.914 0.040 0.000 2.231 155 V HA -0.297 3.823 4.120 0.000 0.000 0.248 155 V C 2.137 178.266 176.094 0.058 0.000 1.054 155 V CA 2.008 64.336 62.300 0.047 0.000 1.015 155 V CB -0.787 31.085 31.823 0.083 0.000 0.638 155 V HN 0.235 nan 8.190 nan 0.000 0.444 156 Y N 1.784 122.020 120.300 -0.107 0.000 2.102 156 Y HA -0.289 4.261 4.550 0.000 0.000 0.280 156 Y C 2.530 178.247 175.900 -0.305 0.000 1.178 156 Y CA 2.004 59.932 58.100 -0.286 0.000 1.146 156 Y CB -0.653 37.560 38.460 -0.412 0.000 0.968 156 Y HN 0.362 nan 8.280 nan 0.000 0.504 157 N N -0.083 118.588 118.700 -0.048 0.000 2.120 157 N HA -0.171 4.569 4.740 0.000 0.000 0.188 157 N C 1.919 177.388 175.510 -0.068 0.000 1.024 157 N CA 1.363 54.384 53.050 -0.048 0.000 0.852 157 N CB -0.917 37.468 38.487 -0.170 0.000 1.003 157 N HN 0.393 nan 8.380 nan 0.000 0.424 158 L N 0.865 122.035 121.223 -0.088 0.000 2.012 158 L HA 0.002 4.342 4.340 0.000 0.000 0.210 158 L C 1.941 178.716 176.870 -0.158 0.000 1.073 158 L CA 1.897 56.678 54.840 -0.100 0.000 0.748 158 L CB -1.144 40.867 42.059 -0.079 0.000 0.891 158 L HN 0.181 nan 8.230 nan 0.000 0.431 159 G N -2.626 106.065 108.800 -0.180 0.000 2.598 159 G HA2 -0.197 3.763 3.960 0.000 0.000 0.215 159 G HA3 -0.197 3.763 3.960 0.000 0.000 0.215 159 G C 1.208 176.014 174.900 -0.156 0.000 1.131 159 G CA 0.718 45.689 45.100 -0.214 0.000 0.785 159 G HN 0.654 nan 8.290 nan 0.000 0.539 160 H N 0.040 119.041 119.070 -0.115 0.000 2.562 160 H HA 0.154 4.710 4.556 0.000 0.000 0.267 160 H C 1.798 177.062 175.328 -0.107 0.000 0.959 160 H CA 0.013 55.985 56.048 -0.126 0.000 1.204 160 H CB 0.429 30.077 29.762 -0.190 0.000 1.430 160 H HN 0.404 nan 8.280 nan 0.000 0.545 161 S N 0.741 116.445 115.700 0.006 0.000 2.569 161 S HA -0.091 4.379 4.470 0.000 0.000 0.274 161 S C 1.906 176.465 174.600 -0.067 0.000 1.353 161 S CA 0.118 58.300 58.200 -0.029 0.000 1.023 161 S CB 1.228 64.392 63.200 -0.059 0.000 0.876 161 S HN 0.438 nan 8.310 nan 0.000 0.540 162 T N 0.544 115.063 114.554 -0.058 0.000 2.833 162 T HA -0.120 4.230 4.350 0.000 0.000 0.269 162 T C 1.701 176.346 174.700 -0.091 0.000 1.054 162 T CA 1.413 63.475 62.100 -0.062 0.000 1.135 162 T CB -0.848 67.991 68.868 -0.047 0.000 0.869 162 T HN 0.607 nan 8.240 nan 0.000 0.466 163 I N 0.362 120.867 120.570 -0.108 0.000 2.226 163 I HA -0.128 4.043 4.170 0.000 0.000 0.245 163 I C 2.794 178.772 176.117 -0.230 0.000 1.100 163 I CA 1.230 62.448 61.300 -0.137 0.000 1.374 163 I CB -0.382 37.546 38.000 -0.121 0.000 1.057 163 I HN 0.180 nan 8.210 nan 0.000 0.413 164 M N -0.446 118.960 119.600 -0.323 0.000 2.191 164 M HA -0.097 4.383 4.480 0.000 0.000 0.262 164 M C 2.380 178.330 176.300 -0.582 0.000 1.083 164 M CA 1.427 56.348 55.300 -0.631 0.000 1.154 164 M CB -1.158 30.969 32.600 -0.789 0.000 1.344 164 M HN 0.199 nan 8.290 nan 0.000 0.431 165 Q N 0.456 120.090 119.800 -0.276 0.000 2.156 165 Q HA -0.190 4.150 4.340 0.000 0.000 0.211 165 Q C 2.160 178.145 176.000 -0.026 0.000 0.995 165 Q CA 2.382 58.158 55.803 -0.044 0.000 0.877 165 Q CB -0.931 27.808 28.738 0.000 0.000 0.920 165 Q HN 0.681 nan 8.270 nan 0.000 0.416 166 S N -0.336 115.316 115.700 -0.081 0.000 2.425 166 S HA 0.118 4.588 4.470 0.000 0.000 0.225 166 S C 2.108 176.680 174.600 -0.048 0.000 1.024 166 S CA 0.697 58.870 58.200 -0.045 0.000 0.951 166 S CB -0.040 63.131 63.200 -0.048 0.000 0.796 166 S HN 0.349 nan 8.310 nan 0.000 0.498 167 A N 1.475 124.221 122.820 -0.123 0.000 1.877 167 A HA 0.008 4.328 4.320 0.000 0.000 0.216 167 A C 2.018 179.626 177.584 0.040 0.000 1.186 167 A CA 1.333 53.307 52.037 -0.104 0.000 0.620 167 A CB -1.216 17.646 19.000 -0.230 0.000 0.822 167 A HN 0.718 nan 8.150 nan 0.000 0.443 168 W N 0.272 121.552 121.300 -0.033 0.000 2.355 168 W HA -0.101 4.559 4.660 0.000 0.000 0.309 168 W C 2.330 178.835 176.519 -0.023 0.000 1.206 168 W CA 1.335 58.662 57.345 -0.030 0.000 1.284 168 W CB -0.883 28.561 29.460 -0.025 0.000 1.145 168 W HN 0.494 nan 8.180 nan 0.000 0.502 169 K N 1.351 121.876 120.400 0.209 0.000 2.063 169 K HA -0.218 4.102 4.320 0.000 0.000 0.208 169 K C 2.031 178.675 176.600 0.072 0.000 1.048 169 K CA 2.164 58.519 56.287 0.114 0.000 0.928 169 K CB -0.323 32.223 32.500 0.078 0.000 0.713 169 K HN 0.133 nan 8.250 nan 0.000 0.442 170 R N -0.720 119.815 120.500 0.059 0.000 2.323 170 R HA 0.096 4.436 4.340 0.000 0.000 0.198 170 R C 0.924 177.246 176.300 0.037 0.000 0.988 170 R CA 0.841 56.962 56.100 0.034 0.000 1.041 170 R CB -0.094 30.213 30.300 0.013 0.000 0.926 170 R HN 0.354 nan 8.270 nan 0.000 0.476 171 G N 0.330 109.167 108.800 0.063 0.000 2.176 171 G HA2 -0.372 3.588 3.960 0.000 0.000 0.253 171 G HA3 -0.372 3.588 3.960 0.000 0.000 0.253 171 G C -0.086 174.848 174.900 0.056 0.000 0.979 171 G CA 0.306 45.437 45.100 0.052 0.000 0.641 171 G HN 0.547 nan 8.290 nan 0.000 0.530 172 Q N 0.493 120.333 119.800 0.067 0.000 2.395 172 Q HA 0.350 4.690 4.340 0.000 0.000 0.271 172 Q C 0.083 176.142 176.000 0.099 0.000 1.026 172 Q CA 0.186 56.018 55.803 0.049 0.000 0.900 172 Q CB 0.293 29.039 28.738 0.013 0.000 1.266 172 Q HN 0.293 nan 8.270 nan 0.000 0.430 173 K N 2.870 123.296 120.400 0.042 0.000 2.264 173 K HA 0.359 4.679 4.320 0.000 0.000 0.277 173 K C -1.504 175.109 176.600 0.021 0.000 1.067 173 K CA -0.324 55.985 56.287 0.035 0.000 0.900 173 K CB 0.976 33.463 32.500 -0.022 0.000 1.124 173 K HN 0.354 nan 8.250 nan 0.000 0.469 174 V N 2.343 122.343 119.914 0.142 0.000 2.733 174 V HA 0.289 4.409 4.120 0.000 0.000 0.306 174 V C -0.506 175.729 176.094 0.236 0.000 1.084 174 V CA -0.889 61.471 62.300 0.100 0.000 0.905 174 V CB 2.281 34.134 31.823 0.050 0.000 1.010 174 V HN 0.663 nan 8.190 nan 0.000 0.424 175 T N 5.532 120.108 114.554 0.037 0.000 2.807 175 T HA 0.687 5.037 4.350 0.000 0.000 0.279 175 T C -0.395 174.309 174.700 0.006 0.000 0.993 175 T CA -0.248 61.873 62.100 0.036 0.000 0.970 175 T CB 1.333 70.200 68.868 -0.001 0.000 0.950 175 T HN 0.410 nan 8.240 nan 0.000 0.441 176 I N 3.747 124.295 120.570 -0.037 0.000 2.412 176 I HA 0.405 4.575 4.170 0.000 0.000 0.296 176 I C 0.082 176.023 176.117 -0.294 0.000 0.987 176 I CA -0.872 60.393 61.300 -0.059 0.000 1.180 176 I CB 1.039 39.085 38.000 0.078 0.000 1.340 176 I HN 0.533 nan 8.210 nan 0.000 0.455 177 H N 3.667 122.711 119.070 -0.043 0.000 2.622 177 H HA 0.500 5.056 4.556 0.000 0.000 0.363 177 H C -0.239 174.971 175.328 -0.195 0.000 1.151 177 H CA -0.851 55.120 56.048 -0.127 0.000 1.184 177 H CB 2.380 31.929 29.762 -0.356 0.000 1.643 177 H HN 0.737 nan 8.280 nan 0.000 0.531 178 G N 1.639 110.486 108.800 0.078 0.000 2.533 178 G HA2 0.360 4.320 3.960 0.000 0.000 0.310 178 G HA3 0.360 4.320 3.960 0.000 0.000 0.310 178 G C -1.409 173.686 174.900 0.326 0.000 1.266 178 G CA -0.359 44.799 45.100 0.097 0.000 0.967 178 G HN 0.320 nan 8.290 nan 0.000 0.493 179 W N 0.644 121.941 121.300 -0.004 0.000 2.894 179 W HA 0.854 5.514 4.660 0.000 0.000 0.345 179 W C 0.039 176.559 176.519 0.002 0.000 1.152 179 W CA -1.586 55.769 57.345 0.015 0.000 1.089 179 W CB 2.382 31.842 29.460 -0.001 0.000 1.454 179 W HN 0.812 nan 8.180 nan 0.000 0.589 180 A N 1.320 124.306 122.820 0.276 0.000 2.566 180 A HA 0.732 5.052 4.320 0.000 0.000 0.297 180 A C -2.136 175.563 177.584 0.191 0.000 1.059 180 A CA -0.709 51.360 52.037 0.053 0.000 0.691 180 A CB 1.012 19.836 19.000 -0.293 0.000 1.282 180 A HN 0.717 nan 8.150 nan 0.000 0.401 181 Y N -0.137 120.218 120.300 0.091 0.000 2.576 181 Y HA 0.890 5.440 4.550 0.000 0.000 0.346 181 Y C 0.231 176.340 175.900 0.348 0.000 1.018 181 Y CA -0.684 57.557 58.100 0.235 0.000 1.050 181 Y CB 1.186 39.761 38.460 0.190 0.000 1.280 181 Y HN 1.001 nan 8.280 nan 0.000 0.474 182 G N 1.333 110.452 108.800 0.532 0.000 2.597 182 G HA2 0.452 4.412 3.960 0.000 0.000 0.317 182 G HA3 0.452 4.412 3.960 0.000 0.000 0.317 182 G C -0.300 174.819 174.900 0.366 0.000 1.230 182 G CA -0.944 44.406 45.100 0.416 0.000 0.996 182 G HN 0.644 nan 8.290 nan 0.000 0.490 183 I N 0.203 120.867 120.570 0.158 0.000 3.603 183 I HA 0.040 4.210 4.170 0.000 0.000 0.297 183 I C 1.952 178.038 176.117 -0.053 0.000 1.269 183 I CA 0.414 61.747 61.300 0.055 0.000 1.361 183 I CB -0.941 37.022 38.000 -0.062 0.000 1.063 183 I HN 0.516 nan 8.210 nan 0.000 0.448 184 H N 1.177 120.313 119.070 0.110 0.000 2.495 184 H HA -0.045 4.511 4.556 0.000 0.000 0.287 184 H C 0.854 176.218 175.328 0.060 0.000 1.033 184 H CA 1.530 57.617 56.048 0.065 0.000 1.307 184 H CB 0.457 30.240 29.762 0.036 0.000 1.401 184 H HN 0.467 nan 8.280 nan 0.000 0.555 185 D N -2.755 117.752 120.400 0.178 0.000 2.480 185 D HA 0.051 4.691 4.640 0.000 0.000 0.276 185 D C 1.498 177.857 176.300 0.099 0.000 1.294 185 D CA 0.504 54.573 54.000 0.116 0.000 0.829 185 D CB -0.378 40.480 40.800 0.097 0.000 1.242 185 D HN 0.213 nan 8.370 nan 0.000 0.513 186 G N 1.074 109.962 108.800 0.147 0.000 2.212 186 G HA2 -0.302 3.658 3.960 0.000 0.000 0.267 186 G HA3 -0.302 3.658 3.960 0.000 0.000 0.267 186 G C -0.060 174.887 174.900 0.079 0.000 1.002 186 G CA 0.660 45.824 45.100 0.106 0.000 0.729 186 G HN 0.475 nan 8.290 nan 0.000 0.517 187 L N 0.665 121.963 121.223 0.124 0.000 2.313 187 L HA 0.588 4.928 4.340 0.000 0.000 0.282 187 L C 0.743 177.686 176.870 0.121 0.000 1.092 187 L CA -0.592 54.291 54.840 0.072 0.000 0.831 187 L CB 0.840 42.930 42.059 0.052 0.000 1.159 187 L HN 0.165 nan 8.230 nan 0.000 0.442 188 L N 5.591 126.827 121.223 0.020 0.000 2.455 188 L HA 0.266 4.606 4.340 0.000 0.000 0.272 188 L C 0.508 177.326 176.870 -0.088 0.000 1.174 188 L CA 0.196 55.016 54.840 -0.033 0.000 0.869 188 L CB 0.235 42.112 42.059 -0.304 0.000 1.130 188 L HN 0.612 nan 8.230 nan 0.000 0.474 189 R N 2.707 123.211 120.500 0.006 0.000 2.338 189 R HA 0.155 4.495 4.340 0.000 0.000 0.317 189 R C -0.727 175.532 176.300 -0.068 0.000 0.968 189 R CA -0.796 55.302 56.100 -0.003 0.000 0.849 189 R CB 1.075 31.458 30.300 0.139 0.000 1.128 189 R HN 0.498 nan 8.270 nan 0.000 0.448 190 D N 5.225 125.545 120.400 -0.133 0.000 2.346 190 D HA 0.017 4.657 4.640 0.000 0.000 0.260 190 D C 0.958 177.344 176.300 0.142 0.000 1.252 190 D CA 0.064 54.082 54.000 0.030 0.000 0.895 190 D CB 0.934 41.751 40.800 0.028 0.000 1.097 190 D HN 0.598 nan 8.370 nan 0.000 0.489 191 L N 2.586 123.942 121.223 0.221 0.000 2.610 191 L HA 0.008 4.348 4.340 0.000 0.000 0.232 191 L C 0.668 177.620 176.870 0.138 0.000 1.149 191 L CA 0.070 55.006 54.840 0.160 0.000 0.872 191 L CB -0.286 41.868 42.059 0.158 0.000 0.992 191 L HN 0.476 nan 8.230 nan 0.000 0.447 192 D N 0.218 120.721 120.400 0.172 0.000 2.767 192 D HA -0.131 4.509 4.640 0.000 0.000 0.239 192 D C 0.248 176.614 176.300 0.109 0.000 1.103 192 D CA 0.800 54.879 54.000 0.132 0.000 0.710 192 D CB -0.853 39.996 40.800 0.082 0.000 1.084 192 D HN 0.186 nan 8.370 nan 0.000 0.435 193 V N -1.929 118.063 119.914 0.131 0.000 2.909 193 V HA 0.450 4.570 4.120 0.000 0.000 0.362 193 V C 0.816 176.962 176.094 0.087 0.000 1.356 193 V CA -0.079 62.286 62.300 0.109 0.000 1.195 193 V CB 0.818 32.717 31.823 0.126 0.000 1.256 193 V HN 0.172 nan 8.190 nan 0.000 0.567 194 T N 3.088 117.686 114.554 0.073 0.000 2.888 194 T HA 0.655 5.005 4.350 0.000 0.000 0.301 194 T C 0.249 174.924 174.700 -0.041 0.000 1.001 194 T CA 0.978 63.072 62.100 -0.011 0.000 1.147 194 T CB 0.992 69.890 68.868 0.049 0.000 0.931 194 T HN 1.069 nan 8.240 nan 0.000 0.541 195 A N 2.319 125.090 122.820 -0.082 0.000 2.455 195 A HA 0.668 4.988 4.320 0.000 0.000 0.300 195 A C 0.745 178.234 177.584 -0.159 0.000 1.040 195 A CA -0.642 51.339 52.037 -0.094 0.000 0.697 195 A CB 1.412 20.424 19.000 0.020 0.000 1.265 195 A HN 0.820 nan 8.150 nan 0.000 0.407 196 T N -1.872 112.433 114.554 -0.414 0.000 3.058 196 T HA 0.323 4.673 4.350 0.000 0.000 0.278 196 T C 0.150 174.095 174.700 -1.258 0.000 0.974 196 T CA 0.472 62.246 62.100 -0.543 0.000 0.893 196 T CB -0.470 68.228 68.868 -0.282 0.000 1.138 196 T HN 1.114 nan 8.240 nan 0.000 0.529 197 N N -0.100 117.729 118.700 -1.452 0.000 3.179 197 N HA 0.366 5.106 4.740 0.000 0.000 0.250 197 N C 0.307 175.277 175.510 -0.900 0.000 1.507 197 N CA -1.045 51.130 53.050 -1.458 0.000 0.883 197 N CB 0.891 39.001 38.487 -0.629 0.000 1.435 197 N HN -0.155 nan 8.380 nan 0.000 0.532 198 R N -0.367 119.961 120.500 -0.287 0.000 2.117 198 R HA -0.132 4.208 4.340 0.000 0.000 0.243 198 R C 0.653 176.958 176.300 0.010 0.000 1.143 198 R CA 2.001 58.129 56.100 0.047 0.000 0.968 198 R CB -0.225 30.149 30.300 0.123 0.000 0.863 198 R HN 0.628 nan 8.270 nan 0.000 0.444 199 E N -0.784 119.382 120.200 -0.057 0.000 2.072 199 E HA -0.110 4.240 4.350 0.000 0.000 0.190 199 E C 2.057 178.654 176.600 -0.005 0.000 0.982 199 E CA 1.852 58.246 56.400 -0.010 0.000 0.803 199 E CB -0.213 29.469 29.700 -0.029 0.000 0.755 199 E HN 0.448 nan 8.360 nan 0.000 0.453 200 T N -0.670 113.835 114.554 -0.081 0.000 2.985 200 T HA -0.035 4.315 4.350 0.000 0.000 0.266 200 T C 1.877 176.582 174.700 0.009 0.000 1.076 200 T CA 0.534 62.603 62.100 -0.051 0.000 1.135 200 T CB -0.271 68.527 68.868 -0.117 0.000 0.890 200 T HN 0.069 nan 8.240 nan 0.000 0.480 201 L N 1.657 122.882 121.223 0.003 0.000 2.013 201 L HA -0.069 4.271 4.340 0.000 0.000 0.212 201 L C 2.575 179.600 176.870 0.259 0.000 1.073 201 L CA 2.241 57.162 54.840 0.135 0.000 0.753 201 L CB -0.726 41.439 42.059 0.177 0.000 0.890 201 L HN 0.255 nan 8.230 nan 0.000 0.432 202 E N -0.723 119.635 120.200 0.264 0.000 2.046 202 E HA -0.269 4.081 4.350 0.000 0.000 0.190 202 E C 2.233 178.988 176.600 0.259 0.000 0.982 202 E CA 1.659 58.268 56.400 0.347 0.000 0.800 202 E CB -0.391 29.483 29.700 0.288 0.000 0.756 202 E HN 0.688 nan 8.360 nan 0.000 0.449 203 Q N -0.177 119.738 119.800 0.191 0.000 2.119 203 Q HA -0.179 4.161 4.340 0.000 0.000 0.201 203 Q C 2.075 178.231 176.000 0.261 0.000 0.972 203 Q CA 1.010 56.942 55.803 0.215 0.000 0.847 203 Q CB -0.027 28.808 28.738 0.161 0.000 0.903 203 Q HN 0.100 nan 8.270 nan 0.000 0.433 204 R N -0.217 120.386 120.500 0.171 0.000 2.066 204 R HA -0.143 4.197 4.340 0.000 0.000 0.232 204 R C 2.227 178.602 176.300 0.125 0.000 1.131 204 R CA 1.391 57.571 56.100 0.133 0.000 0.955 204 R CB -1.057 29.300 30.300 0.096 0.000 0.851 204 R HN 0.411 nan 8.270 nan 0.000 0.432 205 Y N 2.168 122.465 120.300 -0.004 0.000 2.069 205 Y HA -0.298 4.252 4.550 0.000 0.000 0.278 205 Y C 2.386 178.212 175.900 -0.124 0.000 1.175 205 Y CA 1.751 59.762 58.100 -0.149 0.000 1.134 205 Y CB -0.139 38.041 38.460 -0.467 0.000 0.965 205 Y HN -0.106 nan 8.280 nan 0.000 0.498 206 R N -0.532 119.856 120.500 -0.186 0.000 2.073 206 R HA -0.171 4.169 4.340 0.000 0.000 0.234 206 R C 2.207 178.333 176.300 -0.290 0.000 1.134 206 R CA 1.909 57.839 56.100 -0.283 0.000 0.952 206 R CB -1.219 29.010 30.300 -0.119 0.000 0.850 206 R HN 0.603 nan 8.270 nan 0.000 0.433 207 H N -0.743 118.248 119.070 -0.133 0.000 2.423 207 H HA -0.032 4.524 4.556 0.000 0.000 0.297 207 H C 2.073 177.322 175.328 -0.131 0.000 1.075 207 H CA 1.295 57.281 56.048 -0.102 0.000 1.342 207 H CB -0.139 29.593 29.762 -0.050 0.000 1.395 207 H HN 0.351 nan 8.280 nan 0.000 0.530 208 G N 1.812 110.580 108.800 -0.053 0.000 2.459 208 G HA2 -0.217 3.743 3.960 0.000 0.000 0.217 208 G HA3 -0.217 3.743 3.960 0.000 0.000 0.217 208 G C 1.684 176.471 174.900 -0.188 0.000 1.183 208 G CA 0.729 45.767 45.100 -0.103 0.000 0.776 208 G HN 0.172 nan 8.290 nan 0.000 0.552 209 I N 2.209 122.571 120.570 -0.347 0.000 2.163 209 I HA -0.138 4.032 4.170 0.000 0.000 0.240 209 I C 3.134 179.121 176.117 -0.216 0.000 1.081 209 I CA 1.826 62.918 61.300 -0.347 0.000 1.353 209 I CB -1.393 36.323 38.000 -0.473 0.000 1.054 209 I HN 0.348 nan 8.210 nan 0.000 0.407 210 S N 1.001 116.584 115.700 -0.194 0.000 2.447 210 S HA -0.078 4.392 4.470 0.000 0.000 0.233 210 S C 1.502 176.054 174.600 -0.079 0.000 1.006 210 S CA 0.843 58.963 58.200 -0.133 0.000 0.957 210 S CB -0.459 62.646 63.200 -0.158 0.000 0.773 210 S HN 0.410 nan 8.310 nan 0.000 0.507 211 N N 1.232 119.898 118.700 -0.057 0.000 2.424 211 N HA 0.292 5.032 4.740 0.000 0.000 0.178 211 N C 1.399 176.887 175.510 -0.036 0.000 1.060 211 N CA 0.296 53.332 53.050 -0.022 0.000 0.901 211 N CB -0.360 38.134 38.487 0.012 0.000 0.979 211 N HN 0.381 nan 8.380 nan 0.000 0.451 212 L N 0.716 121.901 121.223 -0.064 0.000 2.072 212 L HA -0.039 4.301 4.340 0.000 0.000 0.205 212 L C 2.165 178.999 176.870 -0.059 0.000 1.079 212 L CA 1.038 55.840 54.840 -0.064 0.000 0.752 212 L CB -0.177 41.823 42.059 -0.098 0.000 0.906 212 L HN 0.027 nan 8.230 nan 0.000 0.436 213 K N -0.153 120.205 120.400 -0.069 0.000 2.360 213 K HA -0.154 4.166 4.320 0.000 0.000 0.201 213 K C 1.705 178.281 176.600 -0.040 0.000 1.046 213 K CA 0.738 56.992 56.287 -0.055 0.000 0.940 213 K CB 0.094 32.559 32.500 -0.059 0.000 0.748 213 K HN 0.169 nan 8.250 nan 0.000 0.465 214 L N 0.444 121.646 121.223 -0.034 0.000 2.038 214 L HA -0.029 4.311 4.340 0.000 0.000 0.205 214 L C 1.235 178.091 176.870 -0.023 0.000 1.151 214 L CA 0.559 55.385 54.840 -0.024 0.000 0.799 214 L CB -0.558 41.491 42.059 -0.016 0.000 0.926 214 L HN 0.058 nan 8.230 nan 0.000 0.457 215 K N 0.000 120.388 120.400 -0.021 0.000 2.780 215 K HA 0.000 4.320 4.320 0.000 0.000 0.191 215 K CA 0.000 56.275 56.287 -0.020 0.000 0.838 215 K CB 0.000 32.489 32.500 -0.018 0.000 1.064 215 K HN 0.000 nan 8.250 nan 0.000 0.543