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 1ii3_1_A DATA FIRST_RESID 6 DATA SEQUENCE KLHKEPATLI KAIDGDTIKL MYKGQPMTFR LLLVDTPETK HPKKGVEKYG DATA SEQUENCE PEASAFTKKM LENAKKLEVE FDKGQRTDKY GRGLAYLYAD GKMLNEALVR DATA SEQUENCE QGLAKVAYVY KPNNTHEQHL RKSEAQAKKE KLNIWS 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 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.677 176.600 0.128 0.000 0.988 6 K CA 0.000 56.334 56.287 0.078 0.000 0.838 6 K CB 0.000 32.539 32.500 0.065 0.000 1.064 7 L N 2.632 123.939 121.223 0.140 0.000 2.516 7 L HA 0.040 4.381 4.340 0.001 0.000 0.288 7 L C 0.413 177.435 176.870 0.254 0.000 1.246 7 L CA 0.567 55.529 54.840 0.205 0.000 0.844 7 L CB -0.182 41.985 42.059 0.179 0.000 1.106 7 L HN 0.651 nan 8.230 nan 0.000 0.509 8 H N 1.149 120.308 119.070 0.149 0.000 2.930 8 H HA 0.414 4.971 4.556 0.001 0.000 0.371 8 H C -1.484 173.925 175.328 0.135 0.000 1.169 8 H CA -1.139 54.977 56.048 0.113 0.000 1.157 8 H CB 1.325 31.150 29.762 0.105 0.000 1.789 8 H HN 0.469 nan 8.280 nan 0.000 0.547 9 K N 2.486 122.808 120.400 -0.131 0.000 2.249 9 K HA 0.290 4.610 4.320 0.001 0.000 0.280 9 K C -0.251 176.250 176.600 -0.165 0.000 1.033 9 K CA -0.436 55.746 56.287 -0.176 0.000 0.946 9 K CB 1.363 33.770 32.500 -0.154 0.000 1.005 9 K HN 0.599 nan 8.250 nan 0.000 0.469 10 E N 2.920 123.062 120.200 -0.097 0.000 2.312 10 E HA 0.335 4.686 4.350 0.001 0.000 0.267 10 E C -2.566 174.087 176.600 0.088 0.000 0.894 10 E CA -2.302 54.137 56.400 0.066 0.000 0.773 10 E CB 1.970 31.816 29.700 0.243 0.000 1.241 10 E HN 0.351 nan 8.360 nan 0.000 0.432 11 P HA 0.268 nan 4.420 nan 0.000 0.274 11 P C -1.222 176.139 177.300 0.102 0.000 1.231 11 P CA -0.104 63.035 63.100 0.065 0.000 0.790 11 P CB 1.195 32.921 31.700 0.043 0.000 0.951 12 A N 1.537 124.393 122.820 0.059 0.000 2.593 12 A HA 0.760 5.081 4.320 0.001 0.000 0.290 12 A C -1.018 176.581 177.584 0.025 0.000 1.126 12 A CA -0.452 51.625 52.037 0.067 0.000 0.695 12 A CB 1.146 20.141 19.000 -0.008 0.000 1.290 12 A HN 0.417 nan 8.150 nan 0.000 0.414 13 T N 1.173 115.747 114.554 0.033 0.000 2.848 13 T HA 0.483 4.833 4.350 0.001 0.000 0.285 13 T C -0.604 174.107 174.700 0.018 0.000 0.995 13 T CA -0.341 61.772 62.100 0.022 0.000 0.970 13 T CB 1.129 70.015 68.868 0.031 0.000 0.976 13 T HN 0.787 nan 8.240 nan 0.000 0.441 14 L N 4.269 125.494 121.223 0.004 0.000 2.490 14 L HA 0.338 4.679 4.340 0.001 0.000 0.274 14 L C 0.485 177.367 176.870 0.021 0.000 1.201 14 L CA 0.596 55.438 54.840 0.005 0.000 0.869 14 L CB -0.116 41.939 42.059 -0.006 0.000 1.123 14 L HN 0.757 nan 8.230 nan 0.000 0.484 15 I N 2.529 123.118 120.570 0.033 0.000 3.132 15 I HA 0.190 4.361 4.170 0.001 0.000 0.255 15 I C 0.422 176.556 176.117 0.028 0.000 1.118 15 I CA 0.030 61.352 61.300 0.037 0.000 1.463 15 I CB 0.069 38.101 38.000 0.055 0.000 1.356 15 I HN 0.564 nan 8.210 nan 0.000 0.463 16 K N 1.148 121.566 120.400 0.031 0.000 2.569 16 K HA 0.525 4.846 4.320 0.001 0.000 0.259 16 K C -1.717 174.898 176.600 0.025 0.000 0.932 16 K CA -0.583 55.717 56.287 0.023 0.000 0.833 16 K CB 2.133 34.647 32.500 0.024 0.000 1.340 16 K HN 0.049 nan 8.250 nan 0.000 0.429 17 A N 4.966 127.797 122.820 0.017 0.000 2.362 17 A HA 0.338 4.658 4.320 0.001 0.000 0.276 17 A C 0.950 178.547 177.584 0.021 0.000 1.153 17 A CA -0.414 51.635 52.037 0.020 0.000 0.813 17 A CB -0.097 18.912 19.000 0.014 0.000 1.081 17 A HN 0.766 nan 8.150 nan 0.000 0.507 18 I N 0.675 121.259 120.570 0.024 0.000 2.429 18 I HA 0.065 4.236 4.170 0.001 0.000 0.247 18 I C 0.709 176.836 176.117 0.017 0.000 1.099 18 I CA 0.971 62.282 61.300 0.018 0.000 1.422 18 I CB -0.042 37.967 38.000 0.015 0.000 1.112 18 I HN 0.887 nan 8.210 nan 0.000 0.430 19 D N -1.448 118.964 120.400 0.021 0.000 3.057 19 D HA 0.123 4.763 4.640 0.001 0.000 0.328 19 D C 0.963 177.282 176.300 0.032 0.000 1.317 19 D CA 0.078 54.092 54.000 0.024 0.000 0.973 19 D CB 0.087 40.898 40.800 0.019 0.000 1.424 19 D HN -0.075 nan 8.370 nan 0.000 0.569 20 G N -0.645 108.176 108.800 0.036 0.000 2.469 20 G HA2 -0.162 3.799 3.960 0.001 0.000 0.220 20 G HA3 -0.162 3.799 3.960 0.001 0.000 0.220 20 G C 0.618 175.540 174.900 0.036 0.000 1.136 20 G CA 1.764 46.891 45.100 0.044 0.000 0.759 20 G HN 0.734 nan 8.290 nan 0.000 0.562 21 D N -1.778 118.638 120.400 0.026 0.000 2.540 21 D HA 0.179 4.819 4.640 0.001 0.000 0.229 21 D C 0.107 176.424 176.300 0.029 0.000 1.250 21 D CA -0.186 53.828 54.000 0.024 0.000 0.817 21 D CB 0.010 40.820 40.800 0.017 0.000 1.060 21 D HN 0.023 nan 8.370 nan 0.000 0.508 22 T N 0.707 115.279 114.554 0.031 0.000 2.881 22 T HA 0.615 4.966 4.350 0.001 0.000 0.291 22 T C -0.581 174.148 174.700 0.048 0.000 0.990 22 T CA -0.409 61.715 62.100 0.040 0.000 0.976 22 T CB 1.370 70.249 68.868 0.019 0.000 0.970 22 T HN 0.000 nan 8.240 nan 0.000 0.438 23 I N 2.456 123.073 120.570 0.078 0.000 2.533 23 I HA 0.434 4.604 4.170 0.001 0.000 0.290 23 I C -0.259 175.933 176.117 0.126 0.000 1.056 23 I CA -0.889 60.456 61.300 0.074 0.000 1.057 23 I CB 2.324 40.348 38.000 0.039 0.000 1.240 23 I HN 0.308 nan 8.210 nan 0.000 0.423 24 K N 6.480 126.940 120.400 0.099 0.000 2.297 24 K HA 0.693 5.013 4.320 0.001 0.000 0.286 24 K C -1.432 175.243 176.600 0.125 0.000 1.053 24 K CA 0.045 56.408 56.287 0.127 0.000 0.940 24 K CB 0.499 33.049 32.500 0.084 0.000 1.019 24 K HN 0.536 nan 8.250 nan 0.000 0.475 25 L N 3.607 124.948 121.223 0.196 0.000 2.354 25 L HA 0.523 4.864 4.340 0.001 0.000 0.264 25 L C -0.588 176.405 176.870 0.204 0.000 1.008 25 L CA -1.453 53.472 54.840 0.142 0.000 0.819 25 L CB 1.814 43.884 42.059 0.019 0.000 1.339 25 L HN 0.552 nan 8.230 nan 0.000 0.420 26 M N 2.404 122.094 119.600 0.151 0.000 2.105 26 M HA 0.289 4.769 4.480 0.001 0.000 0.350 26 M C -1.367 175.075 176.300 0.237 0.000 1.308 26 M CA 0.058 55.458 55.300 0.166 0.000 1.108 26 M CB 0.122 32.780 32.600 0.097 0.000 1.622 26 M HN 0.365 nan 8.290 nan 0.000 0.468 27 Y N 5.199 125.596 120.300 0.161 0.000 2.373 27 Y HA 0.395 4.946 4.550 0.002 0.000 0.336 27 Y C -0.228 175.768 175.900 0.161 0.000 0.979 27 Y CA -0.852 57.359 58.100 0.186 0.000 1.080 27 Y CB 0.975 39.652 38.460 0.362 0.000 1.190 27 Y HN 0.701 nan 8.280 nan 0.000 0.446 28 K N 4.395 124.529 120.400 -0.442 0.000 3.035 28 K HA -0.193 4.128 4.320 0.001 0.000 0.262 28 K C 0.790 177.331 176.600 -0.098 0.000 1.024 28 K CA 1.166 57.253 56.287 -0.334 0.000 0.748 28 K CB -1.861 30.358 32.500 -0.468 0.000 1.247 28 K HN 1.607 nan 8.250 nan 0.000 0.482 29 G N -1.132 107.650 108.800 -0.031 0.000 2.159 29 G HA2 -0.342 3.619 3.960 0.001 0.000 0.256 29 G HA3 -0.342 3.619 3.960 0.001 0.000 0.256 29 G C -0.075 174.851 174.900 0.043 0.000 0.977 29 G CA 0.625 45.731 45.100 0.009 0.000 0.652 29 G HN 0.427 nan 8.290 nan 0.000 0.531 30 Q N 0.047 119.896 119.800 0.082 0.000 2.359 30 Q HA 0.539 4.879 4.340 0.001 0.000 0.274 30 Q C -2.654 173.436 176.000 0.149 0.000 1.074 30 Q CA -2.034 53.830 55.803 0.102 0.000 0.810 30 Q CB 3.201 31.998 28.738 0.099 0.000 1.342 30 Q HN 0.143 nan 8.270 nan 0.000 0.427 31 P HA 0.103 nan 4.420 nan 0.000 0.271 31 P C -1.107 176.276 177.300 0.139 0.000 1.220 31 P CA 0.314 63.492 63.100 0.132 0.000 0.768 31 P CB 0.641 32.394 31.700 0.089 0.000 0.848 32 M N 1.507 121.217 119.600 0.184 0.000 2.433 32 M HA 0.261 4.742 4.480 0.001 0.000 0.290 32 M C -0.449 175.934 176.300 0.139 0.000 1.173 32 M CA -0.396 54.978 55.300 0.123 0.000 0.905 32 M CB 2.796 35.462 32.600 0.110 0.000 1.692 32 M HN 0.115 nan 8.290 nan 0.000 0.462 33 T N 2.708 117.281 114.554 0.032 0.000 2.817 33 T HA 0.546 4.896 4.350 0.001 0.000 0.293 33 T C -0.976 173.698 174.700 -0.043 0.000 0.964 33 T CA 0.041 62.176 62.100 0.058 0.000 1.085 33 T CB 0.186 69.067 68.868 0.023 0.000 0.921 33 T HN 0.230 nan 8.240 nan 0.000 0.502 34 F N 1.911 121.858 119.950 -0.005 0.000 2.480 34 F HA 0.654 5.182 4.527 0.001 0.000 0.329 34 F C 0.422 176.205 175.800 -0.029 0.000 1.091 34 F CA -1.228 56.754 58.000 -0.030 0.000 0.972 34 F CB 1.699 40.653 39.000 -0.076 0.000 1.150 34 F HN 0.279 nan 8.300 nan 0.000 0.467 35 R N 3.034 123.611 120.500 0.128 0.000 2.437 35 R HA 0.549 4.890 4.340 0.001 0.000 0.310 35 R C -1.638 174.693 176.300 0.052 0.000 0.955 35 R CA -0.446 55.695 56.100 0.069 0.000 0.851 35 R CB 0.653 30.980 30.300 0.045 0.000 1.161 35 R HN 0.725 nan 8.270 nan 0.000 0.446 36 L N 5.484 126.723 121.223 0.026 0.000 2.455 36 L HA 0.187 4.527 4.340 0.001 0.000 0.272 36 L C 0.274 177.114 176.870 -0.050 0.000 1.174 36 L CA -0.213 54.614 54.840 -0.021 0.000 0.869 36 L CB 0.393 42.446 42.059 -0.011 0.000 1.130 36 L HN 0.532 nan 8.230 nan 0.000 0.474 37 L N 5.316 126.441 121.223 -0.162 0.000 2.456 37 L HA 0.022 4.362 4.340 0.001 0.000 0.272 37 L C 1.007 177.852 176.870 -0.042 0.000 1.189 37 L CA 0.101 54.831 54.840 -0.183 0.000 0.846 37 L CB 0.419 42.141 42.059 -0.560 0.000 1.111 37 L HN 0.677 nan 8.230 nan 0.000 0.475 38 L N 1.562 122.793 121.223 0.013 0.000 5.044 38 L HA -0.182 4.159 4.340 0.001 0.000 0.412 38 L C -0.252 176.630 176.870 0.020 0.000 0.971 38 L CA 0.380 55.246 54.840 0.043 0.000 1.411 38 L CB -1.834 40.304 42.059 0.132 0.000 1.884 38 L HN 0.566 nan 8.230 nan 0.000 0.631 39 V N -4.010 115.913 119.914 0.015 0.000 2.962 39 V HA 0.895 5.016 4.120 0.001 0.000 0.313 39 V C -0.851 175.243 176.094 0.001 0.000 1.099 39 V CA -0.634 61.665 62.300 -0.003 0.000 0.971 39 V CB 2.788 34.607 31.823 -0.007 0.000 1.028 39 V HN 0.128 nan 8.190 nan 0.000 0.430 40 D N 2.294 122.686 120.400 -0.014 0.000 2.549 40 D HA 0.629 5.270 4.640 0.001 0.000 0.251 40 D C 0.045 176.328 176.300 -0.028 0.000 1.153 40 D CA 0.151 54.149 54.000 -0.002 0.000 0.861 40 D CB 2.014 42.823 40.800 0.016 0.000 1.207 40 D HN 1.111 nan 8.370 nan 0.000 0.543 41 T N 1.251 115.794 114.554 -0.018 0.000 2.918 41 T HA 0.678 5.029 4.350 0.001 0.000 0.283 41 T C -2.394 172.297 174.700 -0.014 0.000 1.001 41 T CA -1.841 60.240 62.100 -0.032 0.000 1.041 41 T CB 1.335 70.193 68.868 -0.017 0.000 1.028 41 T HN 0.102 nan 8.240 nan 0.000 0.511 42 P HA 0.205 nan 4.420 nan 0.000 0.271 42 P C -0.120 177.192 177.300 0.020 0.000 1.218 42 P CA -0.342 62.758 63.100 -0.001 0.000 0.780 42 P CB 0.393 32.096 31.700 0.006 0.000 0.901 43 E N 0.650 120.872 120.200 0.037 0.000 2.331 43 E HA 0.119 4.470 4.350 0.001 0.000 0.272 43 E C 0.820 177.445 176.600 0.042 0.000 1.036 43 E CA 0.224 56.660 56.400 0.061 0.000 0.864 43 E CB 0.739 30.526 29.700 0.145 0.000 1.035 43 E HN 0.493 nan 8.360 nan 0.000 0.408 44 T N -1.087 113.490 114.554 0.038 0.000 2.990 44 T HA 0.163 4.514 4.350 0.001 0.000 0.250 44 T C 1.342 176.061 174.700 0.033 0.000 1.041 44 T CA -0.019 62.097 62.100 0.026 0.000 1.010 44 T CB 0.284 69.162 68.868 0.017 0.000 1.003 44 T HN 0.168 nan 8.240 nan 0.000 0.499 45 K N 0.040 120.465 120.400 0.042 0.000 2.370 45 K HA 0.186 4.507 4.320 0.001 0.000 0.194 45 K C 0.591 177.221 176.600 0.050 0.000 1.070 45 K CA -0.343 55.960 56.287 0.027 0.000 0.998 45 K CB 0.006 32.503 32.500 -0.004 0.000 0.911 45 K HN 0.392 nan 8.250 nan 0.000 0.533 46 H N 2.449 121.507 119.070 -0.019 0.000 3.203 46 H HA -0.083 4.474 4.556 0.001 0.000 0.288 46 H C -1.837 173.481 175.328 -0.016 0.000 0.908 46 H CA -0.245 55.793 56.048 -0.018 0.000 1.389 46 H CB 0.807 30.561 29.762 -0.014 0.000 1.294 46 H HN 0.040 nan 8.280 nan 0.000 0.559 47 P HA -0.193 nan 4.420 nan 0.000 0.213 47 P C 1.509 178.911 177.300 0.171 0.000 1.170 47 P CA 1.696 64.779 63.100 -0.030 0.000 0.902 47 P CB 0.313 31.924 31.700 -0.149 0.000 0.789 48 K N 0.251 120.895 120.400 0.406 0.000 1.965 48 K HA -0.078 4.243 4.320 0.001 0.000 0.214 48 K C 1.209 177.899 176.600 0.150 0.000 1.042 48 K CA 1.104 57.546 56.287 0.259 0.000 0.950 48 K CB -0.440 32.207 32.500 0.246 0.000 0.733 48 K HN -0.071 nan 8.250 nan 0.000 0.441 49 K N -0.572 119.834 120.400 0.010 0.000 2.185 49 K HA 0.147 4.467 4.320 0.001 0.000 0.271 49 K C 0.804 177.418 176.600 0.024 0.000 1.013 49 K CA 0.034 56.276 56.287 -0.076 0.000 0.943 49 K CB 1.320 33.688 32.500 -0.221 0.000 0.998 49 K HN 0.306 nan 8.250 nan 0.000 0.468 50 G N 1.983 110.789 108.800 0.009 0.000 2.688 50 G HA2 -0.016 3.945 3.960 0.001 0.000 0.211 50 G HA3 -0.016 3.945 3.960 0.001 0.000 0.211 50 G C -0.277 174.635 174.900 0.019 0.000 1.399 50 G CA 0.279 45.394 45.100 0.026 0.000 0.901 50 G HN 0.476 nan 8.290 nan 0.000 0.555 51 V N 0.954 120.862 119.914 -0.010 0.000 2.383 51 V HA 0.397 4.518 4.120 0.001 0.000 0.275 51 V C -0.279 175.787 176.094 -0.047 0.000 1.036 51 V CA -0.930 61.358 62.300 -0.020 0.000 0.889 51 V CB 1.222 33.029 31.823 -0.027 0.000 0.985 51 V HN 0.429 nan 8.190 nan 0.000 0.459 52 E N 2.219 122.392 120.200 -0.045 0.000 2.349 52 E HA 0.311 4.662 4.350 0.001 0.000 0.262 52 E C -0.541 176.014 176.600 -0.075 0.000 1.088 52 E CA -0.923 55.438 56.400 -0.065 0.000 0.899 52 E CB 0.930 30.598 29.700 -0.053 0.000 1.044 52 E HN 0.509 nan 8.360 nan 0.000 0.420 53 K N 1.343 121.681 120.400 -0.103 0.000 2.484 53 K HA -0.062 4.258 4.320 0.001 0.000 0.280 53 K C -0.751 175.784 176.600 -0.109 0.000 1.013 53 K CA 0.691 56.857 56.287 -0.203 0.000 1.029 53 K CB -0.169 32.199 32.500 -0.221 0.000 0.902 53 K HN 0.507 nan 8.250 nan 0.000 0.481 54 Y N -0.619 119.635 120.300 -0.078 0.000 4.936 54 Y HA -0.283 4.267 4.550 0.001 0.000 0.260 54 Y C 1.555 177.413 175.900 -0.069 0.000 0.928 54 Y CA 1.169 59.217 58.100 -0.086 0.000 1.869 54 Y CB -1.991 36.389 38.460 -0.133 0.000 1.344 54 Y HN 0.830 nan 8.280 nan 0.000 0.521 55 G N 0.152 108.973 108.800 0.035 0.000 2.480 55 G HA2 -0.214 3.747 3.960 0.001 0.000 0.216 55 G HA3 -0.214 3.747 3.960 0.001 0.000 0.216 55 G C -0.469 174.449 174.900 0.029 0.000 1.200 55 G CA 1.696 46.810 45.100 0.023 0.000 0.782 55 G HN 0.395 nan 8.290 nan 0.000 0.554 56 P HA -0.000 nan 4.420 nan 0.000 0.217 56 P C 1.497 178.826 177.300 0.048 0.000 1.150 56 P CA 1.309 64.421 63.100 0.020 0.000 0.832 56 P CB 0.076 31.774 31.700 -0.003 0.000 0.787 57 E N -0.341 119.900 120.200 0.068 0.000 2.051 57 E HA -0.138 4.213 4.350 0.001 0.000 0.192 57 E C 2.161 178.833 176.600 0.120 0.000 0.991 57 E CA 1.562 58.028 56.400 0.110 0.000 0.799 57 E CB -1.125 28.683 29.700 0.180 0.000 0.748 57 E HN 0.093 nan 8.360 nan 0.000 0.449 58 A N 0.232 123.104 122.820 0.087 0.000 1.902 58 A HA -0.203 4.118 4.320 0.001 0.000 0.217 58 A C 2.344 179.998 177.584 0.118 0.000 1.181 58 A CA 1.914 53.992 52.037 0.068 0.000 0.623 58 A CB -0.681 18.326 19.000 0.012 0.000 0.818 58 A HN 0.197 nan 8.150 nan 0.000 0.443 59 S N -0.266 115.483 115.700 0.082 0.000 2.368 59 S HA -0.036 4.434 4.470 0.001 0.000 0.225 59 S C 2.251 176.898 174.600 0.079 0.000 1.030 59 S CA 1.226 59.467 58.200 0.069 0.000 0.999 59 S CB -0.403 62.823 63.200 0.043 0.000 0.844 59 S HN 0.798 nan 8.310 nan 0.000 0.459 60 A N 0.385 123.256 122.820 0.086 0.000 2.014 60 A HA 0.073 4.394 4.320 0.001 0.000 0.218 60 A C 1.813 179.449 177.584 0.087 0.000 1.163 60 A CA 0.759 52.837 52.037 0.068 0.000 0.652 60 A CB -0.680 18.355 19.000 0.058 0.000 0.808 60 A HN 0.486 nan 8.150 nan 0.000 0.449 61 F N 1.262 121.211 119.950 -0.000 0.000 2.075 61 F HA -0.173 4.355 4.527 0.002 0.000 0.297 61 F C 2.502 178.295 175.800 -0.011 0.000 1.113 61 F CA 2.413 60.410 58.000 -0.006 0.000 1.218 61 F CB -0.607 38.388 39.000 -0.009 0.000 0.984 61 F HN 0.196 nan 8.300 nan 0.000 0.472 62 T N 0.606 115.289 114.554 0.214 0.000 2.720 62 T HA -0.265 4.086 4.350 0.001 0.000 0.268 62 T C 2.008 176.698 174.700 -0.017 0.000 1.037 62 T CA 1.822 63.974 62.100 0.087 0.000 1.144 62 T CB -0.367 68.563 68.868 0.103 0.000 0.864 62 T HN 0.264 nan 8.240 nan 0.000 0.444 63 K N 0.818 121.214 120.400 -0.006 0.000 2.026 63 K HA -0.138 4.183 4.320 0.001 0.000 0.208 63 K C 2.218 178.781 176.600 -0.062 0.000 1.048 63 K CA 1.429 57.702 56.287 -0.023 0.000 0.929 63 K CB -0.031 32.467 32.500 -0.005 0.000 0.713 63 K HN 0.129 nan 8.250 nan 0.000 0.439 64 K N 0.406 120.748 120.400 -0.097 0.000 2.057 64 K HA -0.075 4.245 4.320 0.001 0.000 0.206 64 K C 2.071 178.566 176.600 -0.174 0.000 1.050 64 K CA 1.618 57.828 56.287 -0.129 0.000 0.935 64 K CB -0.091 32.317 32.500 -0.154 0.000 0.715 64 K HN 0.200 nan 8.250 nan 0.000 0.439 65 M N 0.269 119.710 119.600 -0.264 0.000 2.175 65 M HA -0.118 4.363 4.480 0.001 0.000 0.264 65 M C 1.452 177.671 176.300 -0.134 0.000 1.063 65 M CA 1.490 56.637 55.300 -0.255 0.000 1.119 65 M CB 0.149 32.529 32.600 -0.366 0.000 1.377 65 M HN 0.113 nan 8.290 nan 0.000 0.415 66 L N -0.716 120.447 121.223 -0.100 0.000 2.162 66 L HA -0.086 4.255 4.340 0.001 0.000 0.205 66 L C 2.098 178.938 176.870 -0.050 0.000 1.086 66 L CA 0.964 55.767 54.840 -0.062 0.000 0.778 66 L CB -0.654 41.377 42.059 -0.047 0.000 0.928 66 L HN 0.317 nan 8.230 nan 0.000 0.446 67 E N 0.269 120.438 120.200 -0.051 0.000 2.204 67 E HA -0.131 4.220 4.350 0.001 0.000 0.194 67 E C 1.101 177.679 176.600 -0.038 0.000 0.989 67 E CA 0.653 57.031 56.400 -0.037 0.000 0.824 67 E CB 0.071 29.750 29.700 -0.035 0.000 0.756 67 E HN 0.441 nan 8.360 nan 0.000 0.477 68 N N 0.231 118.900 118.700 -0.051 0.000 2.270 68 N HA 0.099 4.840 4.740 0.001 0.000 0.198 68 N C -0.274 175.212 175.510 -0.041 0.000 1.117 68 N CA 0.046 53.069 53.050 -0.046 0.000 0.845 68 N CB 0.685 39.137 38.487 -0.058 0.000 0.980 68 N HN -0.005 nan 8.380 nan 0.000 0.486 69 A N 0.822 123.618 122.820 -0.039 0.000 2.371 69 A HA 0.199 4.520 4.320 0.001 0.000 0.257 69 A C 1.202 178.775 177.584 -0.018 0.000 1.089 69 A CA -0.208 51.813 52.037 -0.028 0.000 0.794 69 A CB 0.877 19.862 19.000 -0.025 0.000 1.029 69 A HN 0.077 nan 8.150 nan 0.000 0.488 70 K N 0.570 120.963 120.400 -0.012 0.000 2.116 70 K HA 0.006 4.327 4.320 0.001 0.000 0.203 70 K C -0.035 176.563 176.600 -0.004 0.000 1.052 70 K CA 1.084 57.366 56.287 -0.008 0.000 0.952 70 K CB 0.005 32.501 32.500 -0.006 0.000 0.729 70 K HN 0.601 nan 8.250 nan 0.000 0.446 71 K N 0.958 121.357 120.400 -0.002 0.000 2.482 71 K HA 0.421 4.742 4.320 0.001 0.000 0.251 71 K C -1.148 175.456 176.600 0.006 0.000 0.936 71 K CA -0.367 55.922 56.287 0.002 0.000 0.791 71 K CB 2.305 34.807 32.500 0.003 0.000 1.213 71 K HN -0.107 nan 8.250 nan 0.000 0.428 72 L N 2.311 123.536 121.223 0.003 0.000 2.334 72 L HA 0.515 4.856 4.340 0.001 0.000 0.276 72 L C -0.468 176.406 176.870 0.006 0.000 1.014 72 L CA -0.703 54.138 54.840 0.001 0.000 0.815 72 L CB 1.910 43.953 42.059 -0.025 0.000 1.268 72 L HN 0.595 nan 8.230 nan 0.000 0.428 73 E N 1.382 121.600 120.200 0.030 0.000 2.317 73 E HA 0.554 4.905 4.350 0.001 0.000 0.270 73 E C -1.356 175.251 176.600 0.011 0.000 0.885 73 E CA -0.780 55.636 56.400 0.027 0.000 0.760 73 E CB 3.255 32.970 29.700 0.023 0.000 1.227 73 E HN 0.359 nan 8.360 nan 0.000 0.434 74 V N -0.861 119.002 119.914 -0.085 0.000 2.581 74 V HA 0.612 4.733 4.120 0.001 0.000 0.303 74 V C -0.414 175.569 176.094 -0.186 0.000 1.041 74 V CA -0.689 61.453 62.300 -0.262 0.000 0.907 74 V CB 1.698 33.136 31.823 -0.642 0.000 0.994 74 V HN 0.775 nan 8.190 nan 0.000 0.442 75 E N 2.826 122.951 120.200 -0.125 0.000 2.255 75 E HA 0.492 4.843 4.350 0.001 0.000 0.256 75 E C -1.573 175.008 176.600 -0.033 0.000 0.887 75 E CA -0.651 55.775 56.400 0.043 0.000 0.782 75 E CB 1.268 31.213 29.700 0.409 0.000 1.214 75 E HN 0.654 nan 8.360 nan 0.000 0.417 76 F N 2.162 122.195 119.950 0.137 0.000 2.410 76 F HA 0.174 4.701 4.527 0.001 0.000 0.334 76 F C 1.280 177.185 175.800 0.176 0.000 1.134 76 F CA 0.000 58.073 58.000 0.121 0.000 1.227 76 F CB 0.561 39.622 39.000 0.103 0.000 1.194 76 F HN 0.480 nan 8.300 nan 0.000 0.571 77 D N 0.474 121.066 120.400 0.320 0.000 2.507 77 D HA 0.216 4.856 4.640 0.001 0.000 0.280 77 D C 0.516 176.941 176.300 0.208 0.000 1.219 77 D CA -0.243 53.919 54.000 0.271 0.000 1.085 77 D CB 0.913 41.846 40.800 0.223 0.000 1.134 77 D HN 0.451 nan 8.370 nan 0.000 0.583 78 K N -0.595 119.895 120.400 0.149 0.000 2.404 78 K HA 0.288 4.608 4.320 0.001 0.000 0.194 78 K C 0.996 177.647 176.600 0.085 0.000 1.023 78 K CA -0.234 56.120 56.287 0.111 0.000 1.094 78 K CB 0.694 33.246 32.500 0.087 0.000 0.841 78 K HN 0.246 nan 8.250 nan 0.000 0.523 79 G N 0.707 109.560 108.800 0.088 0.000 2.849 79 G HA2 0.091 4.052 3.960 0.001 0.000 0.174 79 G HA3 0.091 4.052 3.960 0.001 0.000 0.174 79 G C -0.778 174.150 174.900 0.048 0.000 1.370 79 G CA -0.669 44.469 45.100 0.063 0.000 1.040 79 G HN 0.055 nan 8.290 nan 0.000 0.582 80 Q N 0.108 119.927 119.800 0.033 0.000 2.304 80 Q HA 0.070 4.411 4.340 0.001 0.000 0.301 80 Q C 0.859 176.876 176.000 0.029 0.000 1.063 80 Q CA 0.247 56.056 55.803 0.010 0.000 0.947 80 Q CB 0.876 29.613 28.738 -0.002 0.000 1.201 80 Q HN 0.370 nan 8.270 nan 0.000 0.389 81 R N 0.757 121.250 120.500 -0.013 0.000 2.290 81 R HA 0.063 4.404 4.340 0.001 0.000 0.197 81 R C 0.713 177.020 176.300 0.011 0.000 0.913 81 R CA 0.467 56.569 56.100 0.003 0.000 1.040 81 R CB 0.349 30.479 30.300 -0.284 0.000 0.992 81 R HN 0.719 nan 8.270 nan 0.000 0.500 82 T N -0.631 113.905 114.554 -0.030 0.000 2.906 82 T HA 0.392 4.743 4.350 0.001 0.000 0.295 82 T C -0.597 174.085 174.700 -0.030 0.000 1.061 82 T CA -1.054 61.020 62.100 -0.044 0.000 1.000 82 T CB 2.666 71.492 68.868 -0.070 0.000 1.103 82 T HN 0.005 nan 8.240 nan 0.000 0.486 83 D N 0.175 120.564 120.400 -0.018 0.000 2.529 83 D HA 0.261 4.902 4.640 0.001 0.000 0.273 83 D C 1.265 177.525 176.300 -0.066 0.000 1.197 83 D CA -1.074 52.917 54.000 -0.015 0.000 1.070 83 D CB 0.800 41.633 40.800 0.055 0.000 1.134 83 D HN 0.742 nan 8.370 nan 0.000 0.590 84 K N -0.994 119.312 120.400 -0.157 0.000 2.362 84 K HA -0.143 4.178 4.320 0.001 0.000 0.200 84 K C 0.743 177.120 176.600 -0.371 0.000 1.046 84 K CA 0.960 57.070 56.287 -0.295 0.000 0.952 84 K CB -0.487 31.763 32.500 -0.418 0.000 0.753 84 K HN 0.362 nan 8.250 nan 0.000 0.466 85 Y N 0.765 121.040 120.300 -0.042 0.000 2.466 85 Y HA 0.221 4.771 4.550 0.001 0.000 0.272 85 Y C 1.500 177.373 175.900 -0.045 0.000 1.169 85 Y CA 0.303 58.380 58.100 -0.039 0.000 1.285 85 Y CB 0.661 39.101 38.460 -0.033 0.000 1.078 85 Y HN 0.381 nan 8.280 nan 0.000 0.523 86 G N 0.619 109.445 108.800 0.042 0.000 2.157 86 G HA2 -0.287 3.674 3.960 0.001 0.000 0.248 86 G HA3 -0.287 3.674 3.960 0.001 0.000 0.248 86 G C 0.282 175.161 174.900 -0.035 0.000 0.979 86 G CA -0.386 44.712 45.100 -0.004 0.000 0.650 86 G HN 0.324 nan 8.290 nan 0.000 0.529 87 R N 0.524 121.017 120.500 -0.010 0.000 2.390 87 R HA 0.502 4.843 4.340 0.001 0.000 0.291 87 R C 1.110 177.298 176.300 -0.187 0.000 1.070 87 R CA 0.057 56.100 56.100 -0.095 0.000 1.014 87 R CB 0.832 31.120 30.300 -0.021 0.000 1.007 87 R HN 0.285 nan 8.270 nan 0.000 0.466 88 G N 2.670 111.187 108.800 -0.472 0.000 2.491 88 G HA2 0.186 4.146 3.960 0.001 0.000 0.242 88 G HA3 0.186 4.146 3.960 0.001 0.000 0.242 88 G C -0.363 174.447 174.900 -0.150 0.000 1.266 88 G CA -0.522 44.276 45.100 -0.502 0.000 0.844 88 G HN 0.246 nan 8.290 nan 0.000 0.571 89 L N 1.758 123.019 121.223 0.063 0.000 2.294 89 L HA 0.679 5.020 4.340 0.001 0.000 0.283 89 L C 0.367 177.251 176.870 0.022 0.000 1.015 89 L CA -0.280 54.595 54.840 0.058 0.000 0.831 89 L CB 0.322 42.413 42.059 0.054 0.000 1.217 89 L HN 0.759 nan 8.230 nan 0.000 0.420 90 A N 3.504 126.263 122.820 -0.103 0.000 2.599 90 A HA 0.732 5.053 4.320 0.001 0.000 0.290 90 A C -1.920 175.434 177.584 -0.383 0.000 1.101 90 A CA -0.530 51.333 52.037 -0.289 0.000 0.674 90 A CB 1.159 19.952 19.000 -0.345 0.000 1.277 90 A HN 0.415 nan 8.150 nan 0.000 0.419 91 Y N 0.010 120.262 120.300 -0.081 0.000 2.320 91 Y HA 0.577 5.128 4.550 0.001 0.000 0.334 91 Y C 0.051 175.794 175.900 -0.262 0.000 1.055 91 Y CA -0.588 57.425 58.100 -0.145 0.000 1.143 91 Y CB 1.358 39.791 38.460 -0.045 0.000 1.193 91 Y HN 0.514 nan 8.280 nan 0.000 0.477 92 L N 4.674 125.769 121.223 -0.213 0.000 2.307 92 L HA 0.506 4.847 4.340 0.001 0.000 0.284 92 L C -1.663 175.017 176.870 -0.317 0.000 1.023 92 L CA -1.392 53.319 54.840 -0.215 0.000 0.810 92 L CB 0.262 42.216 42.059 -0.175 0.000 1.231 92 L HN 0.471 nan 8.230 nan 0.000 0.423 93 Y N 3.294 123.563 120.300 -0.052 0.000 2.393 93 Y HA 0.734 5.285 4.550 0.001 0.000 0.341 93 Y C 0.175 176.049 175.900 -0.043 0.000 0.988 93 Y CA -0.799 57.281 58.100 -0.034 0.000 1.078 93 Y CB 2.047 40.488 38.460 -0.031 0.000 1.203 93 Y HN 0.694 nan 8.280 nan 0.000 0.453 94 A N 2.426 125.305 122.820 0.099 0.000 2.267 94 A HA 0.524 4.845 4.320 0.001 0.000 0.315 94 A C -0.447 177.167 177.584 0.049 0.000 1.297 94 A CA -0.683 51.378 52.037 0.041 0.000 0.865 94 A CB 0.026 19.021 19.000 -0.009 0.000 1.165 94 A HN 0.902 nan 8.150 nan 0.000 0.513 95 D N 2.067 122.489 120.400 0.037 0.000 2.708 95 D HA -0.213 4.427 4.640 0.001 0.000 0.236 95 D C 1.208 177.532 176.300 0.039 0.000 1.146 95 D CA 2.527 56.542 54.000 0.025 0.000 0.662 95 D CB -1.227 39.578 40.800 0.009 0.000 1.059 95 D HN 1.875 nan 8.370 nan 0.000 0.428 96 G N -0.765 108.073 108.800 0.065 0.000 2.179 96 G HA2 -0.383 3.577 3.960 0.001 0.000 0.260 96 G HA3 -0.383 3.577 3.960 0.001 0.000 0.260 96 G C 0.205 175.204 174.900 0.164 0.000 0.977 96 G CA 0.774 45.910 45.100 0.061 0.000 0.641 96 G HN 0.489 nan 8.290 nan 0.000 0.533 97 K N 0.439 120.942 120.400 0.172 0.000 2.240 97 K HA 0.616 4.937 4.320 0.001 0.000 0.271 97 K C 0.460 177.134 176.600 0.123 0.000 1.018 97 K CA -0.603 55.771 56.287 0.145 0.000 0.874 97 K CB 1.582 34.125 32.500 0.072 0.000 1.098 97 K HN 0.214 nan 8.250 nan 0.000 0.458 98 M N 5.200 124.819 119.600 0.032 0.000 2.307 98 M HA -0.030 4.450 4.480 0.001 0.000 0.346 98 M C 0.758 176.964 176.300 -0.157 0.000 1.552 98 M CA -0.128 54.975 55.300 -0.328 0.000 1.116 98 M CB 0.453 32.794 32.600 -0.432 0.000 1.889 98 M HN 0.756 nan 8.290 nan 0.000 0.460 99 L N 6.344 127.479 121.223 -0.147 0.000 2.042 99 L HA -0.231 4.109 4.340 0.001 0.000 0.210 99 L C 1.411 178.272 176.870 -0.016 0.000 1.076 99 L CA 2.265 57.090 54.840 -0.025 0.000 0.749 99 L CB -0.715 41.325 42.059 -0.032 0.000 0.893 99 L HN 0.740 nan 8.230 nan 0.000 0.432 100 N N -0.290 118.368 118.700 -0.070 0.000 2.104 100 N HA -0.212 4.529 4.740 0.001 0.000 0.190 100 N C 1.838 177.314 175.510 -0.057 0.000 1.024 100 N CA 1.494 54.526 53.050 -0.029 0.000 0.853 100 N CB -0.469 38.043 38.487 0.041 0.000 1.008 100 N HN 0.483 nan 8.380 nan 0.000 0.424 101 E N 0.892 121.030 120.200 -0.103 0.000 2.072 101 E HA -0.066 4.284 4.350 0.001 0.000 0.191 101 E C 1.790 178.334 176.600 -0.094 0.000 0.985 101 E CA 0.998 57.307 56.400 -0.152 0.000 0.801 101 E CB -0.155 29.411 29.700 -0.223 0.000 0.750 101 E HN 0.316 nan 8.360 nan 0.000 0.452 102 A N 1.338 124.147 122.820 -0.018 0.000 1.908 102 A HA -0.166 4.155 4.320 0.001 0.000 0.218 102 A C 2.443 179.957 177.584 -0.118 0.000 1.181 102 A CA 1.332 53.402 52.037 0.055 0.000 0.627 102 A CB -0.728 18.436 19.000 0.274 0.000 0.818 102 A HN 0.299 nan 8.150 nan 0.000 0.445 103 L N -0.840 120.303 121.223 -0.133 0.000 2.017 103 L HA -0.159 4.182 4.340 0.001 0.000 0.208 103 L C 2.555 179.271 176.870 -0.256 0.000 1.073 103 L CA 1.131 55.780 54.840 -0.319 0.000 0.745 103 L CB -0.511 41.458 42.059 -0.150 0.000 0.894 103 L HN 0.252 nan 8.230 nan 0.000 0.432 104 V N -0.275 119.553 119.914 -0.143 0.000 2.358 104 V HA -0.261 3.860 4.120 0.001 0.000 0.246 104 V C 2.650 178.702 176.094 -0.069 0.000 1.047 104 V CA 1.705 63.955 62.300 -0.085 0.000 1.035 104 V CB -0.546 31.238 31.823 -0.065 0.000 0.658 104 V HN 0.402 nan 8.190 nan 0.000 0.452 105 R N 0.533 120.973 120.500 -0.099 0.000 2.159 105 R HA -0.128 4.213 4.340 0.001 0.000 0.237 105 R C 1.981 178.233 176.300 -0.080 0.000 1.131 105 R CA 1.429 57.486 56.100 -0.072 0.000 0.982 105 R CB -0.383 29.881 30.300 -0.059 0.000 0.868 105 R HN 0.465 nan 8.270 nan 0.000 0.453 106 Q N -0.683 119.014 119.800 -0.172 0.000 2.320 106 Q HA 0.199 4.540 4.340 0.001 0.000 0.201 106 Q C 0.578 176.453 176.000 -0.209 0.000 0.910 106 Q CA 0.715 56.389 55.803 -0.216 0.000 0.946 106 Q CB 0.596 29.071 28.738 -0.437 0.000 1.062 106 Q HN 0.565 nan 8.270 nan 0.000 0.503 107 G N 1.407 110.129 108.800 -0.131 0.000 2.198 107 G HA2 -0.264 3.696 3.960 0.001 0.000 0.260 107 G HA3 -0.264 3.696 3.960 0.001 0.000 0.260 107 G C 0.518 175.153 174.900 -0.442 0.000 1.025 107 G CA 0.412 45.392 45.100 -0.199 0.000 0.769 107 G HN 0.425 nan 8.290 nan 0.000 0.507 108 L N -0.706 120.293 121.223 -0.373 0.000 2.693 108 L HA 0.636 4.977 4.340 0.001 0.000 0.235 108 L C 1.131 177.843 176.870 -0.264 0.000 1.127 108 L CA 0.616 55.241 54.840 -0.359 0.000 0.914 108 L CB 0.258 42.093 42.059 -0.372 0.000 1.193 108 L HN 0.588 nan 8.230 nan 0.000 0.502 109 A N 0.613 123.288 122.820 -0.241 0.000 2.594 109 A HA 0.608 4.929 4.320 0.001 0.000 0.295 109 A C -1.146 176.365 177.584 -0.121 0.000 1.071 109 A CA -0.697 51.243 52.037 -0.161 0.000 0.685 109 A CB 1.558 20.495 19.000 -0.106 0.000 1.285 109 A HN 0.093 nan 8.150 nan 0.000 0.405 110 K N 0.693 121.038 120.400 -0.091 0.000 2.166 110 K HA 0.765 5.086 4.320 0.001 0.000 0.245 110 K C -0.828 175.764 176.600 -0.013 0.000 0.967 110 K CA -0.721 55.570 56.287 0.007 0.000 0.863 110 K CB 1.715 34.220 32.500 0.008 0.000 1.107 110 K HN 0.321 nan 8.250 nan 0.000 0.436 111 V N 2.362 122.279 119.914 0.006 0.000 2.655 111 V HA 0.121 4.242 4.120 0.001 0.000 0.300 111 V C 0.957 176.983 176.094 -0.114 0.000 1.044 111 V CA 0.192 62.469 62.300 -0.039 0.000 1.095 111 V CB 0.481 32.285 31.823 -0.032 0.000 0.952 111 V HN 0.999 nan 8.190 nan 0.000 0.485 112 A N 4.953 127.707 122.820 -0.109 0.000 2.245 112 A HA 0.312 4.633 4.320 0.001 0.000 0.279 112 A C -0.357 177.032 177.584 -0.324 0.000 1.290 112 A CA 0.140 52.081 52.037 -0.159 0.000 0.819 112 A CB -0.105 18.870 19.000 -0.042 0.000 1.173 112 A HN 0.700 nan 8.150 nan 0.000 0.508 113 Y N -1.121 119.086 120.300 -0.154 0.000 2.336 113 Y HA 0.418 4.968 4.550 0.001 0.000 0.335 113 Y C 0.262 175.814 175.900 -0.579 0.000 1.046 113 Y CA -0.196 57.721 58.100 -0.305 0.000 1.198 113 Y CB 0.807 39.099 38.460 -0.280 0.000 1.182 113 Y HN 0.224 nan 8.280 nan 0.000 0.502 114 V N 4.826 124.536 119.914 -0.341 0.000 2.407 114 V HA 0.168 4.289 4.120 0.001 0.000 0.278 114 V C -0.908 174.968 176.094 -0.362 0.000 1.037 114 V CA -0.964 61.154 62.300 -0.303 0.000 0.900 114 V CB 0.303 32.068 31.823 -0.097 0.000 0.983 114 V HN 0.496 nan 8.190 nan 0.000 0.459 115 Y N 4.133 124.483 120.300 0.084 0.000 2.587 115 Y HA 0.401 4.952 4.550 0.001 0.000 0.328 115 Y C 0.772 176.705 175.900 0.054 0.000 0.980 115 Y CA -1.288 56.850 58.100 0.063 0.000 1.272 115 Y CB 0.607 39.099 38.460 0.053 0.000 1.094 115 Y HN 0.454 nan 8.280 nan 0.000 0.503 116 K N 4.609 125.117 120.400 0.179 0.000 2.527 116 K HA 0.021 4.341 4.320 0.001 0.000 0.278 116 K C -1.791 174.879 176.600 0.116 0.000 0.981 116 K CA -0.683 55.676 56.287 0.120 0.000 1.009 116 K CB 0.654 33.208 32.500 0.091 0.000 0.895 116 K HN 0.399 nan 8.250 nan 0.000 0.493 117 P HA 0.107 nan 4.420 nan 0.000 0.259 117 P C -0.610 176.747 177.300 0.095 0.000 1.530 117 P CA -0.170 62.979 63.100 0.083 0.000 1.022 117 P CB 0.224 31.964 31.700 0.065 0.000 1.514 118 N N 2.843 121.612 118.700 0.114 0.000 3.178 118 N HA 0.028 4.769 4.740 0.001 0.000 0.300 118 N C 0.416 176.005 175.510 0.132 0.000 1.242 118 N CA 0.208 53.331 53.050 0.120 0.000 1.192 118 N CB -0.546 38.008 38.487 0.113 0.000 1.463 118 N HN 0.313 nan 8.380 nan 0.000 0.539 119 N N -1.792 116.985 118.700 0.129 0.000 2.261 119 N HA 0.019 4.759 4.740 0.001 0.000 0.241 119 N C 0.498 176.064 175.510 0.094 0.000 1.374 119 N CA -0.254 52.870 53.050 0.124 0.000 0.802 119 N CB -0.346 38.190 38.487 0.082 0.000 1.339 119 N HN -0.177 nan 8.380 nan 0.000 0.498 120 T N 0.014 114.606 114.554 0.062 0.000 2.665 120 T HA -0.136 4.215 4.350 0.001 0.000 0.268 120 T C 0.590 175.203 174.700 -0.145 0.000 1.035 120 T CA 1.477 63.519 62.100 -0.096 0.000 1.151 120 T CB -0.302 68.426 68.868 -0.234 0.000 0.862 120 T HN 0.416 nan 8.240 nan 0.000 0.438 121 H N 0.514 119.595 119.070 0.020 0.000 2.537 121 H HA 0.305 4.862 4.556 0.001 0.000 0.295 121 H C 1.843 177.199 175.328 0.046 0.000 1.054 121 H CA -0.164 55.856 56.048 -0.047 0.000 1.156 121 H CB -0.064 29.514 29.762 -0.306 0.000 1.468 121 H HN 0.540 nan 8.280 nan 0.000 0.551 122 E N 0.921 121.213 120.200 0.152 0.000 2.077 122 E HA -0.172 4.178 4.350 0.001 0.000 0.193 122 E C 1.646 178.295 176.600 0.082 0.000 0.989 122 E CA 0.763 57.228 56.400 0.107 0.000 0.800 122 E CB 0.384 30.127 29.700 0.072 0.000 0.746 122 E HN 0.436 nan 8.360 nan 0.000 0.452 123 Q N -0.316 119.539 119.800 0.092 0.000 2.050 123 Q HA -0.211 4.130 4.340 0.001 0.000 0.202 123 Q C 2.205 178.273 176.000 0.114 0.000 0.980 123 Q CA 1.536 57.386 55.803 0.079 0.000 0.840 123 Q CB -0.354 28.427 28.738 0.071 0.000 0.898 123 Q HN 0.574 nan 8.270 nan 0.000 0.424 124 H N 0.223 119.308 119.070 0.026 0.000 2.319 124 H HA -0.119 4.437 4.556 0.001 0.000 0.299 124 H C 2.152 177.478 175.328 -0.004 0.000 1.092 124 H CA 1.217 57.267 56.048 0.003 0.000 1.302 124 H CB 0.083 29.838 29.762 -0.011 0.000 1.373 124 H HN 0.165 nan 8.280 nan 0.000 0.497 125 L N 0.216 121.385 121.223 -0.090 0.000 2.141 125 L HA -0.127 4.214 4.340 0.001 0.000 0.209 125 L C 2.817 179.636 176.870 -0.084 0.000 1.094 125 L CA 0.874 55.619 54.840 -0.159 0.000 0.763 125 L CB -0.259 41.764 42.059 -0.060 0.000 0.908 125 L HN 0.259 nan 8.230 nan 0.000 0.437 126 R N 0.232 120.713 120.500 -0.031 0.000 2.115 126 R HA -0.118 4.223 4.340 0.001 0.000 0.230 126 R C 2.208 178.480 176.300 -0.047 0.000 1.111 126 R CA 0.916 56.994 56.100 -0.036 0.000 0.976 126 R CB -0.171 30.115 30.300 -0.024 0.000 0.870 126 R HN 0.345 nan 8.270 nan 0.000 0.445 127 K N 0.202 120.589 120.400 -0.022 0.000 2.057 127 K HA -0.020 4.301 4.320 0.001 0.000 0.206 127 K C 2.151 178.726 176.600 -0.042 0.000 1.050 127 K CA 1.422 57.700 56.287 -0.014 0.000 0.935 127 K CB 0.065 32.593 32.500 0.046 0.000 0.715 127 K HN 0.002 nan 8.250 nan 0.000 0.439 128 S N 0.975 116.629 115.700 -0.077 0.000 2.402 128 S HA -0.149 4.322 4.470 0.001 0.000 0.229 128 S C 1.831 176.388 174.600 -0.072 0.000 1.021 128 S CA 0.983 59.129 58.200 -0.089 0.000 0.974 128 S CB -0.062 63.043 63.200 -0.159 0.000 0.800 128 S HN 0.342 nan 8.310 nan 0.000 0.484 129 E N 1.261 121.420 120.200 -0.068 0.000 2.106 129 E HA -0.098 4.252 4.350 0.001 0.000 0.192 129 E C 2.116 178.610 176.600 -0.176 0.000 0.984 129 E CA 0.880 57.251 56.400 -0.048 0.000 0.806 129 E CB -0.183 29.512 29.700 -0.008 0.000 0.750 129 E HN 0.486 nan 8.360 nan 0.000 0.458 130 A N 0.677 123.398 122.820 -0.166 0.000 1.933 130 A HA -0.226 4.095 4.320 0.001 0.000 0.218 130 A C 2.074 179.544 177.584 -0.189 0.000 1.175 130 A CA 1.627 53.539 52.037 -0.208 0.000 0.628 130 A CB -0.460 18.455 19.000 -0.141 0.000 0.814 130 A HN 0.247 nan 8.150 nan 0.000 0.444 131 Q N -0.193 119.533 119.800 -0.123 0.000 2.079 131 Q HA 0.039 4.379 4.340 0.001 0.000 0.200 131 Q C 2.070 178.014 176.000 -0.093 0.000 0.974 131 Q CA 1.983 57.731 55.803 -0.091 0.000 0.840 131 Q CB -0.592 28.116 28.738 -0.051 0.000 0.898 131 Q HN 0.538 nan 8.270 nan 0.000 0.430 132 A N 0.520 123.293 122.820 -0.078 0.000 1.972 132 A HA -0.219 4.102 4.320 0.001 0.000 0.219 132 A C 1.867 179.404 177.584 -0.078 0.000 1.169 132 A CA 1.709 53.744 52.037 -0.003 0.000 0.635 132 A CB -0.408 18.674 19.000 0.137 0.000 0.810 132 A HN 0.406 nan 8.150 nan 0.000 0.446 133 K N -0.287 119.859 120.400 -0.424 0.000 2.031 133 K HA -0.102 4.219 4.320 0.001 0.000 0.205 133 K C 2.142 178.588 176.600 -0.256 0.000 1.049 133 K CA 1.315 57.219 56.287 -0.638 0.000 0.939 133 K CB -0.206 31.687 32.500 -1.013 0.000 0.717 133 K HN 0.445 nan 8.250 nan 0.000 0.438 134 K N 1.734 122.008 120.400 -0.210 0.000 2.160 134 K HA -0.206 4.114 4.320 0.001 0.000 0.206 134 K C 1.394 177.953 176.600 -0.068 0.000 1.047 134 K CA 1.617 57.831 56.287 -0.122 0.000 0.930 134 K CB 0.098 32.537 32.500 -0.103 0.000 0.720 134 K HN 0.207 nan 8.250 nan 0.000 0.450 135 E N 0.096 120.265 120.200 -0.052 0.000 2.474 135 E HA -0.005 4.346 4.350 0.001 0.000 0.194 135 E C -0.511 176.095 176.600 0.011 0.000 1.041 135 E CA 0.002 56.392 56.400 -0.016 0.000 0.874 135 E CB 0.326 30.019 29.700 -0.010 0.000 0.914 135 E HN 0.173 nan 8.360 nan 0.000 0.498 136 K N 0.878 121.294 120.400 0.026 0.000 3.148 136 K HA -0.186 4.134 4.320 0.001 0.000 0.267 136 K C -0.721 175.936 176.600 0.096 0.000 0.996 136 K CA 0.146 56.485 56.287 0.086 0.000 0.737 136 K CB -1.543 30.989 32.500 0.053 0.000 1.308 136 K HN 0.186 nan 8.250 nan 0.000 0.470 137 L N 1.148 122.441 121.223 0.116 0.000 2.305 137 L HA 0.173 4.514 4.340 0.001 0.000 0.281 137 L C 1.411 178.209 176.870 -0.120 0.000 1.085 137 L CA -0.435 54.415 54.840 0.016 0.000 0.813 137 L CB 0.741 42.804 42.059 0.007 0.000 1.157 137 L HN 0.395 nan 8.230 nan 0.000 0.436 138 N N 2.065 120.616 118.700 -0.248 0.000 1.613 138 N HA -0.368 4.372 4.740 0.001 0.000 0.146 138 N C 1.171 176.117 175.510 -0.939 0.000 0.527 138 N CA 2.360 54.966 53.050 -0.739 0.000 1.174 138 N CB -0.709 37.258 38.487 -0.867 0.000 1.340 138 N HN 0.597 nan 8.380 nan 0.000 0.437 139 I N 0.029 119.909 120.570 -1.149 0.000 2.399 139 I HA -0.216 3.955 4.170 0.001 0.000 0.254 139 I C 1.774 177.518 176.117 -0.622 0.000 1.146 139 I CA 1.476 62.251 61.300 -0.875 0.000 1.412 139 I CB -0.323 37.036 38.000 -1.069 0.000 1.076 139 I HN 0.403 nan 8.210 nan 0.000 0.432 140 W N 0.733 121.924 121.300 -0.181 0.000 3.256 140 W HA 0.075 4.736 4.660 0.001 0.000 0.269 140 W C 1.731 178.210 176.519 -0.066 0.000 1.310 140 W CA -0.496 56.787 57.345 -0.103 0.000 1.673 140 W CB -0.089 29.305 29.460 -0.109 0.000 1.115 140 W HN 0.047 nan 8.180 nan 0.000 0.686 141 S N 0.000 115.755 115.700 0.092 0.000 2.498 141 S HA 0.000 4.471 4.470 0.001 0.000 0.327 141 S CA 0.000 58.253 58.200 0.089 0.000 1.107 141 S CB 0.000 63.244 63.200 0.074 0.000 0.593 141 S HN 0.000 nan 8.310 nan 0.000 0.517