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 3f6a_1_A DATA FIRST_RESID 1 DATA SEQUENCE LNRHFTVSVF IVCKDKVLLH LHKKAKKXLP LGGHIEVNEL PEEACIREAK DATA SEQUENCE EEAGLNVTLY NPIDINLKKS CDLSGEKLLI NPIHTILGDV SPNHSHIDFV DATA SEQUENCE YYATTTSFET SPEIGESKIL KWYSKEDLKN AHNIQENILV XATEALDLLE 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 1 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.946 176.870 0.126 0.000 1.165 1 L CA 0.000 54.920 54.840 0.134 0.000 0.813 1 L CB 0.000 42.116 42.059 0.095 0.000 0.961 2 N N -0.617 118.206 118.700 0.206 0.000 2.405 2 N HA 0.560 5.299 4.740 -0.001 0.000 0.285 2 N C -0.468 175.085 175.510 0.071 0.000 1.262 2 N CA -0.677 52.397 53.050 0.040 0.000 0.773 2 N CB 1.382 39.792 38.487 -0.128 0.000 1.490 2 N HN 0.021 nan 8.380 nan 0.000 0.486 3 R N 0.354 120.792 120.500 -0.103 0.000 5.015 3 R HA 0.105 4.444 4.340 -0.001 0.000 0.181 3 R C -0.365 175.917 176.300 -0.030 0.000 2.160 3 R CA 0.563 56.659 56.100 -0.007 0.000 1.752 3 R CB -1.554 28.718 30.300 -0.047 0.000 1.324 3 R HN 0.553 nan 8.270 nan 0.000 0.820 4 H N -0.341 118.821 119.070 0.154 0.000 2.472 4 H HA 0.291 4.847 4.556 -0.001 0.000 0.287 4 H C -0.949 174.189 175.328 -0.317 0.000 1.112 4 H CA -0.528 55.495 56.048 -0.041 0.000 1.021 4 H CB 0.161 29.803 29.762 -0.200 0.000 1.635 4 H HN 0.165 nan 8.280 nan 0.000 0.559 5 F N 1.086 121.162 119.950 0.211 0.000 2.518 5 F HA 0.370 4.897 4.527 -0.001 0.000 0.323 5 F C 0.416 176.296 175.800 0.133 0.000 1.129 5 F CA -0.876 57.194 58.000 0.117 0.000 0.920 5 F CB 1.918 40.996 39.000 0.130 0.000 1.160 5 F HN -0.030 nan 8.300 nan 0.000 0.440 6 T N -0.103 114.591 114.554 0.234 0.000 2.864 6 T HA 0.883 5.232 4.350 -0.001 0.000 0.289 6 T C -0.873 173.974 174.700 0.245 0.000 1.082 6 T CA -0.831 61.395 62.100 0.210 0.000 1.009 6 T CB 1.657 70.599 68.868 0.123 0.000 1.234 6 T HN 0.673 nan 8.240 nan 0.000 0.526 7 V N -1.895 118.162 119.914 0.239 0.000 3.040 7 V HA 0.958 5.077 4.120 -0.001 0.000 0.312 7 V C -0.680 175.551 176.094 0.228 0.000 1.115 7 V CA -0.765 61.720 62.300 0.309 0.000 0.998 7 V CB 1.699 33.697 31.823 0.292 0.000 1.042 7 V HN 1.108 nan 8.190 nan 0.000 0.433 8 S N 0.882 116.748 115.700 0.277 0.000 2.541 8 S HA 0.874 5.343 4.470 -0.001 0.000 0.280 8 S C -0.976 173.751 174.600 0.212 0.000 1.112 8 S CA -0.576 57.721 58.200 0.162 0.000 0.925 8 S CB 1.927 65.223 63.200 0.160 0.000 1.067 8 S HN 1.050 nan 8.310 nan 0.000 0.479 9 V N 2.635 122.569 119.914 0.034 0.000 2.569 9 V HA 0.516 4.636 4.120 -0.001 0.000 0.301 9 V C -1.501 174.565 176.094 -0.048 0.000 1.044 9 V CA -0.648 61.728 62.300 0.126 0.000 0.874 9 V CB 1.178 33.052 31.823 0.086 0.000 1.002 9 V HN 0.836 nan 8.190 nan 0.000 0.424 10 F N 4.681 124.779 119.950 0.247 0.000 2.361 10 F HA 0.595 5.122 4.527 -0.001 0.000 0.364 10 F C 0.309 176.189 175.800 0.134 0.000 1.120 10 F CA -0.348 57.740 58.000 0.147 0.000 1.102 10 F CB 1.144 40.208 39.000 0.108 0.000 1.183 10 F HN 0.291 nan 8.300 nan 0.000 0.476 11 I N 4.544 125.228 120.570 0.191 0.000 2.336 11 I HA 0.362 4.532 4.170 -0.001 0.000 0.292 11 I C -0.647 175.662 176.117 0.319 0.000 0.991 11 I CA -0.849 60.578 61.300 0.212 0.000 1.227 11 I CB 1.368 39.452 38.000 0.140 0.000 1.366 11 I HN 0.152 nan 8.210 nan 0.000 0.466 12 V N 5.900 125.998 119.914 0.307 0.000 2.459 12 V HA 0.289 4.409 4.120 -0.001 0.000 0.295 12 V C -0.485 175.759 176.094 0.251 0.000 1.029 12 V CA -0.516 61.978 62.300 0.322 0.000 0.874 12 V CB 1.824 33.747 31.823 0.168 0.000 0.985 12 V HN 0.861 nan 8.190 nan 0.000 0.438 13 C N 7.490 126.908 119.300 0.196 0.000 2.322 13 C HA 0.566 5.025 4.460 -0.001 0.000 0.324 13 C C 0.985 175.845 174.990 -0.216 0.000 1.249 13 C CA -0.528 58.349 59.018 -0.235 0.000 1.453 13 C CB -0.704 26.483 27.740 -0.922 0.000 2.145 13 C HN 1.122 nan 8.230 nan 0.000 0.466 14 K N 3.329 123.622 120.400 -0.178 0.000 3.478 14 K HA -0.290 4.030 4.320 -0.001 0.000 0.200 14 K C -0.036 176.576 176.600 0.019 0.000 0.746 14 K CA 2.480 58.714 56.287 -0.089 0.000 0.572 14 K CB -1.148 31.277 32.500 -0.125 0.000 0.767 14 K HN 0.590 nan 8.250 nan 0.000 0.790 15 D N 2.106 122.558 120.400 0.086 0.000 2.538 15 D HA 0.273 4.912 4.640 -0.001 0.000 0.231 15 D C -0.426 175.977 176.300 0.170 0.000 1.229 15 D CA 0.086 54.150 54.000 0.107 0.000 0.828 15 D CB 0.486 41.333 40.800 0.078 0.000 1.035 15 D HN 0.272 nan 8.370 nan 0.000 0.495 16 K N 0.158 120.721 120.400 0.271 0.000 2.482 16 K HA 0.584 4.903 4.320 -0.001 0.000 0.257 16 K C -1.204 175.738 176.600 0.570 0.000 0.969 16 K CA -0.904 55.618 56.287 0.393 0.000 0.842 16 K CB 3.502 36.253 32.500 0.419 0.000 1.359 16 K HN -0.186 nan 8.250 nan 0.000 0.441 17 V N 2.364 122.611 119.914 0.554 0.000 2.769 17 V HA 0.472 4.591 4.120 -0.001 0.000 0.312 17 V C -1.392 174.899 176.094 0.328 0.000 1.061 17 V CA -1.004 61.575 62.300 0.465 0.000 0.931 17 V CB 1.774 33.766 31.823 0.281 0.000 1.010 17 V HN 0.624 nan 8.190 nan 0.000 0.433 18 L N 7.003 128.171 121.223 -0.092 0.000 2.307 18 L HA 0.711 5.050 4.340 -0.001 0.000 0.282 18 L C -0.972 175.757 176.870 -0.236 0.000 1.051 18 L CA 0.349 54.850 54.840 -0.564 0.000 0.804 18 L CB 1.038 42.374 42.059 -1.206 0.000 1.197 18 L HN 0.690 nan 8.230 nan 0.000 0.431 19 L N 4.338 125.485 121.223 -0.126 0.000 2.376 19 L HA 0.613 4.952 4.340 -0.001 0.000 0.258 19 L C -1.356 175.554 176.870 0.066 0.000 1.013 19 L CA -1.017 53.809 54.840 -0.023 0.000 0.822 19 L CB 2.191 44.278 42.059 0.046 0.000 1.388 19 L HN 0.760 nan 8.230 nan 0.000 0.413 20 H N 0.690 119.730 119.070 -0.050 0.000 2.895 20 H HA 0.411 4.966 4.556 -0.001 0.000 0.373 20 H C -1.443 173.890 175.328 0.009 0.000 1.174 20 H CA -1.293 54.737 56.048 -0.029 0.000 1.144 20 H CB 1.516 31.243 29.762 -0.057 0.000 1.793 20 H HN 0.560 nan 8.280 nan 0.000 0.551 21 L N 3.155 124.346 121.223 -0.054 0.000 2.456 21 L HA 0.045 4.384 4.340 -0.001 0.000 0.277 21 L C 1.308 178.012 176.870 -0.277 0.000 1.124 21 L CA -0.074 54.705 54.840 -0.100 0.000 0.880 21 L CB 0.032 42.066 42.059 -0.042 0.000 1.192 21 L HN 0.826 nan 8.230 nan 0.000 0.463 22 H N 6.240 125.128 119.070 -0.303 0.000 2.390 22 H HA -0.199 4.357 4.556 -0.001 0.000 0.298 22 H C 0.292 175.501 175.328 -0.199 0.000 1.106 22 H CA 1.732 57.597 56.048 -0.305 0.000 1.297 22 H CB 0.103 29.773 29.762 -0.153 0.000 1.375 22 H HN 0.674 nan 8.280 nan 0.000 0.509 23 K N -0.585 119.761 120.400 -0.090 0.000 7.082 23 K HA -0.271 4.048 4.320 -0.001 0.000 0.594 23 K C -0.238 176.352 176.600 -0.018 0.000 2.575 23 K CA 0.921 57.159 56.287 -0.082 0.000 2.012 23 K CB -0.912 31.502 32.500 -0.144 0.000 2.349 23 K HN 0.454 nan 8.250 nan 0.000 0.193 24 K N -1.031 119.369 120.400 -0.000 0.000 3.407 24 K HA -0.230 4.089 4.320 -0.001 0.000 0.312 24 K C -0.466 176.168 176.600 0.057 0.000 1.302 24 K CA 1.472 57.773 56.287 0.023 0.000 0.931 24 K CB -1.640 30.872 32.500 0.020 0.000 1.257 24 K HN 1.333 nan 8.250 nan 0.000 0.454 25 A N 1.218 124.077 122.820 0.066 0.000 2.730 25 A HA 0.176 4.495 4.320 -0.001 0.000 0.280 25 A C -0.428 177.183 177.584 0.045 0.000 1.307 25 A CA -0.586 51.485 52.037 0.057 0.000 0.933 25 A CB 0.497 19.540 19.000 0.072 0.000 1.431 25 A HN 0.156 nan 8.150 nan 0.000 0.601 26 K N 2.022 122.437 120.400 0.025 0.000 1.916 26 K HA 0.050 4.370 4.320 -0.001 0.000 0.229 26 K C 0.321 176.935 176.600 0.023 0.000 1.141 26 K CA 1.186 57.485 56.287 0.021 0.000 1.235 26 K CB -0.357 32.153 32.500 0.017 0.000 1.022 26 K HN 0.784 nan 8.250 nan 0.000 0.309 30 P HA 0.242 nan 4.420 nan 0.000 0.274 30 P C -0.749 176.350 177.300 -0.336 0.000 1.256 30 P CA -0.408 62.398 63.100 -0.490 0.000 0.795 30 P CB 0.743 31.709 31.700 -1.223 0.000 1.038 31 L N -0.177 120.788 121.223 -0.430 0.000 2.476 31 L HA 0.553 4.892 4.340 -0.001 0.000 0.264 31 L C 1.357 178.133 176.870 -0.155 0.000 1.224 31 L CA 0.533 55.129 54.840 -0.407 0.000 0.821 31 L CB -0.426 41.430 42.059 -0.339 0.000 1.101 31 L HN 0.729 nan 8.230 nan 0.000 0.488 32 G N -0.459 108.312 108.800 -0.047 0.000 2.343 32 G HA2 0.505 4.464 3.960 -0.001 0.000 0.289 32 G HA3 0.505 4.464 3.960 -0.001 0.000 0.289 32 G C -0.923 174.036 174.900 0.098 0.000 1.295 32 G CA -0.021 45.103 45.100 0.041 0.000 0.869 32 G HN 1.061 nan 8.290 nan 0.000 0.522 33 G N -1.553 107.320 108.800 0.122 0.000 2.343 33 G HA2 0.582 4.541 3.960 -0.001 0.000 0.289 33 G HA3 0.582 4.541 3.960 -0.001 0.000 0.289 33 G C -0.517 174.506 174.900 0.205 0.000 1.295 33 G CA 0.297 45.499 45.100 0.171 0.000 0.869 33 G HN 2.158 nan 8.290 nan 0.000 0.522 34 H N -0.117 118.988 119.070 0.059 0.000 2.757 34 H HA 0.524 5.079 4.556 -0.001 0.000 0.370 34 H C -0.043 175.343 175.328 0.096 0.000 1.172 34 H CA -0.201 55.898 56.048 0.084 0.000 1.426 34 H CB 0.437 30.245 29.762 0.077 0.000 1.438 34 H HN 0.506 nan 8.280 nan 0.000 0.612 35 I N 1.678 122.248 120.570 -0.001 0.000 2.353 35 I HA 0.080 4.249 4.170 -0.001 0.000 0.293 35 I C 0.966 176.985 176.117 -0.163 0.000 0.992 35 I CA -0.684 60.570 61.300 -0.077 0.000 1.268 35 I CB 1.293 39.348 38.000 0.092 0.000 1.387 35 I HN 0.565 nan 8.210 nan 0.000 0.478 36 E N 4.960 125.027 120.200 -0.221 0.000 2.383 36 E HA 0.091 4.440 4.350 -0.001 0.000 0.264 36 E C -0.752 175.826 176.600 -0.037 0.000 1.050 36 E CA -0.279 56.042 56.400 -0.131 0.000 0.896 36 E CB 1.826 31.460 29.700 -0.111 0.000 0.982 36 E HN 0.368 nan 8.360 nan 0.000 0.424 37 V N 4.485 124.400 119.914 0.002 0.000 2.763 37 V HA -0.097 4.022 4.120 -0.001 0.000 0.306 37 V C 0.763 176.850 176.094 -0.012 0.000 1.059 37 V CA 1.247 63.549 62.300 0.004 0.000 1.138 37 V CB 0.134 31.966 31.823 0.015 0.000 0.940 37 V HN 1.056 nan 8.190 nan 0.000 0.489 38 N N 2.442 121.130 118.700 -0.019 0.000 2.782 38 N HA -0.200 4.540 4.740 -0.001 0.000 0.251 38 N C -0.219 175.273 175.510 -0.029 0.000 1.101 38 N CA 1.617 54.653 53.050 -0.023 0.000 0.764 38 N CB -0.857 37.620 38.487 -0.017 0.000 1.122 38 N HN 0.948 nan 8.380 nan 0.000 0.561 39 E N 0.235 120.414 120.200 -0.035 0.000 2.222 39 E HA 0.410 4.759 4.350 -0.001 0.000 0.267 39 E C -0.410 176.166 176.600 -0.040 0.000 0.884 39 E CA -0.814 55.561 56.400 -0.042 0.000 0.764 39 E CB 0.848 30.514 29.700 -0.056 0.000 1.169 39 E HN 0.260 nan 8.360 nan 0.000 0.413 40 L N 5.686 126.882 121.223 -0.046 0.000 2.397 40 L HA 0.203 4.543 4.340 -0.001 0.000 0.271 40 L C -1.669 175.174 176.870 -0.044 0.000 1.148 40 L CA -1.640 53.172 54.840 -0.048 0.000 0.825 40 L CB 0.522 42.546 42.059 -0.059 0.000 1.117 40 L HN 0.552 nan 8.230 nan 0.000 0.456 41 P HA -0.223 nan 4.420 nan 0.000 0.216 41 P C 1.173 178.384 177.300 -0.149 0.000 1.150 41 P CA 1.299 64.423 63.100 0.039 0.000 0.843 41 P CB 0.125 31.919 31.700 0.155 0.000 0.787 42 E N 0.192 120.257 120.200 -0.226 0.000 2.107 42 E HA -0.185 4.165 4.350 -0.001 0.000 0.191 42 E C 1.634 178.098 176.600 -0.227 0.000 0.982 42 E CA 0.989 57.168 56.400 -0.368 0.000 0.809 42 E CB -0.873 28.681 29.700 -0.242 0.000 0.756 42 E HN 0.323 nan 8.360 nan 0.000 0.459 43 E N 1.100 121.217 120.200 -0.137 0.000 2.150 43 E HA -0.099 4.250 4.350 -0.001 0.000 0.193 43 E C 2.146 178.690 176.600 -0.093 0.000 0.985 43 E CA 0.841 57.183 56.400 -0.097 0.000 0.814 43 E CB -0.095 29.563 29.700 -0.071 0.000 0.752 43 E HN 0.418 nan 8.360 nan 0.000 0.466 44 A N 0.799 123.562 122.820 -0.096 0.000 1.933 44 A HA -0.177 4.142 4.320 -0.001 0.000 0.218 44 A C 2.369 179.908 177.584 -0.074 0.000 1.175 44 A CA 1.013 53.004 52.037 -0.076 0.000 0.628 44 A CB -0.753 18.220 19.000 -0.044 0.000 0.814 44 A HN 0.338 nan 8.150 nan 0.000 0.444 45 C N -0.677 118.547 119.300 -0.128 0.000 2.453 45 C HA -0.047 4.413 4.460 -0.001 0.000 0.277 45 C C 2.555 177.498 174.990 -0.078 0.000 1.262 45 C CA 0.850 59.797 59.018 -0.119 0.000 1.718 45 C CB -1.268 26.319 27.740 -0.256 0.000 2.031 45 C HN 0.629 nan 8.230 nan 0.000 0.480 46 I N 1.659 122.176 120.570 -0.089 0.000 2.163 46 I HA -0.264 3.905 4.170 -0.001 0.000 0.243 46 I C 2.835 178.931 176.117 -0.035 0.000 1.085 46 I CA 2.022 63.290 61.300 -0.053 0.000 1.347 46 I CB -0.556 37.412 38.000 -0.054 0.000 1.044 46 I HN 0.483 nan 8.210 nan 0.000 0.408 47 R N 0.703 121.179 120.500 -0.040 0.000 2.075 47 R HA -0.111 4.229 4.340 -0.001 0.000 0.232 47 R C 1.912 178.202 176.300 -0.016 0.000 1.126 47 R CA 1.044 57.129 56.100 -0.025 0.000 0.963 47 R CB -0.604 29.678 30.300 -0.030 0.000 0.858 47 R HN 0.277 nan 8.270 nan 0.000 0.435 48 E N 1.394 121.582 120.200 -0.020 0.000 2.110 48 E HA -0.131 4.218 4.350 -0.001 0.000 0.193 48 E C 2.144 178.728 176.600 -0.027 0.000 0.988 48 E CA 1.453 57.846 56.400 -0.011 0.000 0.804 48 E CB -0.201 29.497 29.700 -0.004 0.000 0.745 48 E HN 0.520 nan 8.360 nan 0.000 0.458 49 A N 1.267 124.069 122.820 -0.030 0.000 1.933 49 A HA -0.193 4.126 4.320 -0.001 0.000 0.218 49 A C 2.149 179.726 177.584 -0.012 0.000 1.175 49 A CA 1.844 53.864 52.037 -0.029 0.000 0.628 49 A CB -0.231 18.764 19.000 -0.010 0.000 0.814 49 A HN 0.046 nan 8.150 nan 0.000 0.444 50 K N 0.200 120.597 120.400 -0.004 0.000 2.062 50 K HA -0.052 4.268 4.320 -0.001 0.000 0.205 50 K C 1.845 178.450 176.600 0.008 0.000 1.051 50 K CA 1.751 58.041 56.287 0.006 0.000 0.941 50 K CB -0.224 32.279 32.500 0.004 0.000 0.719 50 K HN 0.623 nan 8.250 nan 0.000 0.440 51 E N 0.020 120.224 120.200 0.006 0.000 2.107 51 E HA -0.131 4.218 4.350 -0.001 0.000 0.191 51 E C 1.607 178.216 176.600 0.015 0.000 0.982 51 E CA 1.170 57.578 56.400 0.014 0.000 0.809 51 E CB 0.050 29.763 29.700 0.021 0.000 0.756 51 E HN 0.414 nan 8.360 nan 0.000 0.459 52 E N -0.366 119.835 120.200 0.001 0.000 2.385 52 E HA 0.074 4.424 4.350 -0.001 0.000 0.194 52 E C 1.053 177.646 176.600 -0.011 0.000 1.013 52 E CA 0.529 56.929 56.400 0.000 0.000 0.866 52 E CB 0.632 30.302 29.700 -0.050 0.000 0.832 52 E HN 0.149 nan 8.360 nan 0.000 0.500 53 A N -0.005 122.807 122.820 -0.013 0.000 2.701 53 A HA 0.426 4.746 4.320 -0.001 0.000 0.241 53 A C 1.248 178.855 177.584 0.038 0.000 1.231 53 A CA 0.252 52.292 52.037 0.005 0.000 1.003 53 A CB 0.404 19.387 19.000 -0.029 0.000 1.281 53 A HN 0.170 nan 8.150 nan 0.000 0.600 54 G N 0.265 109.083 108.800 0.030 0.000 2.305 54 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.287 54 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.287 54 G C -0.046 174.883 174.900 0.047 0.000 1.036 54 G CA 0.873 45.995 45.100 0.037 0.000 0.887 54 G HN 0.608 nan 8.290 nan 0.000 0.505 55 L N -0.757 120.493 121.223 0.046 0.000 2.334 55 L HA 0.458 4.797 4.340 -0.001 0.000 0.273 55 L C 0.430 177.326 176.870 0.043 0.000 1.013 55 L CA -0.924 53.952 54.840 0.061 0.000 0.816 55 L CB 1.691 43.804 42.059 0.091 0.000 1.278 55 L HN 0.147 nan 8.230 nan 0.000 0.431 56 N N 0.793 119.519 118.700 0.043 0.000 2.438 56 N HA 0.537 5.277 4.740 -0.001 0.000 0.282 56 N C -0.850 174.685 175.510 0.042 0.000 1.037 56 N CA -0.521 52.547 53.050 0.030 0.000 0.942 56 N CB 2.092 40.592 38.487 0.022 0.000 1.136 56 N HN 0.346 nan 8.380 nan 0.000 0.481 57 V N -0.511 119.427 119.914 0.038 0.000 3.155 57 V HA 0.691 4.811 4.120 -0.001 0.000 0.313 57 V C -0.253 175.871 176.094 0.050 0.000 1.162 57 V CA -0.585 61.748 62.300 0.056 0.000 1.048 57 V CB 2.020 33.883 31.823 0.067 0.000 1.092 57 V HN 0.446 nan 8.190 nan 0.000 0.447 58 T N 3.056 117.653 114.554 0.072 0.000 2.934 58 T HA 0.545 4.895 4.350 -0.001 0.000 0.328 58 T C -0.357 174.411 174.700 0.113 0.000 1.068 58 T CA -0.240 61.904 62.100 0.072 0.000 1.018 58 T CB 0.495 69.404 68.868 0.069 0.000 1.009 58 T HN 0.645 nan 8.240 nan 0.000 0.471 59 L N 3.142 124.424 121.223 0.098 0.000 2.453 59 L HA 0.284 4.623 4.340 -0.001 0.000 0.272 59 L C 0.300 177.287 176.870 0.195 0.000 1.182 59 L CA -0.767 54.165 54.840 0.153 0.000 0.858 59 L CB 0.159 42.271 42.059 0.088 0.000 1.120 59 L HN 0.599 nan 8.230 nan 0.000 0.474 60 Y N 4.133 124.519 120.300 0.143 0.000 2.569 60 Y HA 0.070 4.619 4.550 -0.001 0.000 0.332 60 Y C 0.062 176.016 175.900 0.090 0.000 1.120 60 Y CA -0.253 57.916 58.100 0.116 0.000 1.416 60 Y CB 0.241 38.791 38.460 0.149 0.000 1.210 60 Y HN 0.568 nan 8.280 nan 0.000 0.528 61 N N 8.226 126.683 118.700 -0.404 0.000 2.707 61 N HA 0.289 5.029 4.740 -0.001 0.000 0.249 61 N C -3.227 172.042 175.510 -0.402 0.000 1.299 61 N CA -1.743 51.094 53.050 -0.356 0.000 0.769 61 N CB 0.870 39.280 38.487 -0.128 0.000 1.236 61 N HN 0.353 nan 8.380 nan 0.000 0.524 62 P HA 0.200 nan 4.420 nan 0.000 0.269 62 P C -0.184 177.007 177.300 -0.181 0.000 1.252 62 P CA -0.186 62.717 63.100 -0.329 0.000 0.780 62 P CB 0.611 32.127 31.700 -0.306 0.000 0.829 63 I N 3.314 123.811 120.570 -0.122 0.000 2.529 63 I HA 0.059 4.229 4.170 -0.001 0.000 0.284 63 I C 0.918 176.999 176.117 -0.060 0.000 1.082 63 I CA 0.214 61.465 61.300 -0.081 0.000 1.406 63 I CB 0.435 38.398 38.000 -0.061 0.000 1.405 63 I HN 0.354 nan 8.210 nan 0.000 0.548 64 D N 6.242 126.611 120.400 -0.052 0.000 2.518 64 D HA 0.090 4.729 4.640 -0.001 0.000 0.230 64 D C 1.097 177.378 176.300 -0.032 0.000 1.138 64 D CA -0.469 53.508 54.000 -0.038 0.000 0.964 64 D CB 0.357 41.134 40.800 -0.038 0.000 1.011 64 D HN 0.402 nan 8.370 nan 0.000 0.517 65 I N 3.405 123.958 120.570 -0.028 0.000 2.185 65 I HA -0.328 3.842 4.170 -0.001 0.000 0.246 65 I C 1.763 177.868 176.117 -0.020 0.000 1.088 65 I CA 1.427 62.713 61.300 -0.023 0.000 1.347 65 I CB -0.147 37.842 38.000 -0.019 0.000 1.041 65 I HN 0.369 nan 8.210 nan 0.000 0.415 66 N N 0.030 118.719 118.700 -0.018 0.000 2.104 66 N HA -0.205 4.535 4.740 -0.001 0.000 0.190 66 N C 1.861 177.361 175.510 -0.017 0.000 1.024 66 N CA 1.750 54.791 53.050 -0.015 0.000 0.853 66 N CB -0.411 38.069 38.487 -0.013 0.000 1.008 66 N HN 0.328 nan 8.380 nan 0.000 0.424 67 L N 1.896 123.107 121.223 -0.020 0.000 2.179 67 L HA -0.005 4.335 4.340 -0.001 0.000 0.208 67 L C 2.252 179.109 176.870 -0.023 0.000 1.096 67 L CA 1.486 56.314 54.840 -0.021 0.000 0.779 67 L CB -0.476 41.569 42.059 -0.024 0.000 0.922 67 L HN 0.004 nan 8.230 nan 0.000 0.443 68 K N -0.314 120.071 120.400 -0.025 0.000 2.002 68 K HA -0.205 4.115 4.320 -0.001 0.000 0.209 68 K C 2.055 178.643 176.600 -0.021 0.000 1.048 68 K CA 1.677 57.949 56.287 -0.026 0.000 0.930 68 K CB -0.014 32.469 32.500 -0.028 0.000 0.714 68 K HN 0.302 nan 8.250 nan 0.000 0.438 69 K N 0.382 120.771 120.400 -0.019 0.000 2.057 69 K HA -0.099 4.220 4.320 -0.001 0.000 0.206 69 K C 2.301 178.892 176.600 -0.014 0.000 1.050 69 K CA 1.707 57.984 56.287 -0.016 0.000 0.935 69 K CB -0.158 32.333 32.500 -0.014 0.000 0.715 69 K HN 0.268 nan 8.250 nan 0.000 0.439 70 S N 0.874 116.565 115.700 -0.014 0.000 2.399 70 S HA -0.163 4.307 4.470 -0.001 0.000 0.231 70 S C 2.350 176.941 174.600 -0.014 0.000 1.022 70 S CA 1.085 59.277 58.200 -0.013 0.000 0.983 70 S CB -0.783 62.409 63.200 -0.012 0.000 0.803 70 S HN 0.295 nan 8.310 nan 0.000 0.480 71 C N 2.285 121.576 119.300 -0.016 0.000 2.432 71 C HA -0.046 4.413 4.460 -0.001 0.000 0.277 71 C C 2.652 177.632 174.990 -0.017 0.000 1.249 71 C CA 0.871 59.879 59.018 -0.018 0.000 1.725 71 C CB -1.247 26.480 27.740 -0.021 0.000 2.028 71 C HN 0.591 nan 8.230 nan 0.000 0.477 72 D N 0.803 121.193 120.400 -0.017 0.000 2.133 72 D HA -0.127 4.512 4.640 -0.001 0.000 0.195 72 D C 2.050 178.342 176.300 -0.013 0.000 0.997 72 D CA 1.174 55.164 54.000 -0.016 0.000 0.840 72 D CB -0.503 40.288 40.800 -0.015 0.000 0.947 72 D HN 0.472 nan 8.370 nan 0.000 0.452 73 L N 0.804 122.020 121.223 -0.012 0.000 2.012 73 L HA -0.153 4.186 4.340 -0.001 0.000 0.210 73 L C 2.239 179.103 176.870 -0.010 0.000 1.073 73 L CA 1.045 55.878 54.840 -0.010 0.000 0.748 73 L CB -0.387 41.666 42.059 -0.010 0.000 0.891 73 L HN -0.089 nan 8.230 nan 0.000 0.431 74 S N -0.182 115.511 115.700 -0.011 0.000 2.595 74 S HA 0.057 4.527 4.470 -0.001 0.000 0.235 74 S C 1.435 176.029 174.600 -0.011 0.000 0.974 74 S CA 0.720 58.913 58.200 -0.011 0.000 0.942 74 S CB -0.147 63.047 63.200 -0.011 0.000 0.766 74 S HN 0.689 nan 8.310 nan 0.000 0.536 75 G N 1.205 109.998 108.800 -0.012 0.000 2.143 75 G HA2 -0.242 3.718 3.960 -0.001 0.000 0.248 75 G HA3 -0.242 3.718 3.960 -0.001 0.000 0.248 75 G C -0.204 174.687 174.900 -0.015 0.000 0.991 75 G CA 0.200 45.292 45.100 -0.013 0.000 0.689 75 G HN 0.542 nan 8.290 nan 0.000 0.522 76 E N -0.678 119.512 120.200 -0.016 0.000 2.303 76 E HA 0.732 5.081 4.350 -0.001 0.000 0.254 76 E C -0.217 176.370 176.600 -0.021 0.000 0.979 76 E CA -0.946 55.442 56.400 -0.019 0.000 0.843 76 E CB 1.328 31.017 29.700 -0.019 0.000 1.245 76 E HN 0.167 nan 8.360 nan 0.000 0.413 77 K N 1.225 121.610 120.400 -0.025 0.000 2.507 77 K HA 0.296 4.616 4.320 -0.001 0.000 0.251 77 K C -1.414 175.167 176.600 -0.032 0.000 0.943 77 K CA -0.847 55.423 56.287 -0.028 0.000 0.794 77 K CB 1.818 34.301 32.500 -0.028 0.000 1.188 77 K HN 0.213 nan 8.250 nan 0.000 0.428 78 L N 5.067 126.270 121.223 -0.033 0.000 2.369 78 L HA 0.261 4.600 4.340 -0.001 0.000 0.279 78 L C -0.847 175.998 176.870 -0.040 0.000 1.108 78 L CA 0.148 54.966 54.840 -0.037 0.000 0.852 78 L CB 0.068 42.105 42.059 -0.037 0.000 1.169 78 L HN 0.508 nan 8.230 nan 0.000 0.452 79 L N 4.740 125.936 121.223 -0.044 0.000 2.431 79 L HA 0.422 4.761 4.340 -0.001 0.000 0.260 79 L C 0.110 176.959 176.870 -0.034 0.000 1.098 79 L CA -1.143 53.672 54.840 -0.042 0.000 0.800 79 L CB 1.037 43.067 42.059 -0.048 0.000 1.210 79 L HN 0.543 nan 8.230 nan 0.000 0.465 80 I N 1.185 121.749 120.570 -0.011 0.000 2.533 80 I HA 0.051 4.221 4.170 -0.001 0.000 0.284 80 I C 0.195 176.357 176.117 0.076 0.000 1.109 80 I CA 0.491 61.807 61.300 0.027 0.000 1.412 80 I CB 0.055 38.093 38.000 0.064 0.000 1.396 80 I HN 0.501 nan 8.210 nan 0.000 0.543 81 N N 8.494 127.186 118.700 -0.013 0.000 2.524 81 N HA 0.401 5.141 4.740 -0.001 0.000 0.283 81 N C -2.452 172.912 175.510 -0.243 0.000 1.142 81 N CA -1.463 51.521 53.050 -0.109 0.000 0.984 81 N CB 0.979 39.392 38.487 -0.124 0.000 1.155 81 N HN 0.475 nan 8.380 nan 0.000 0.467 82 P HA 0.039 nan 4.420 nan 0.000 0.272 82 P C 0.773 177.765 177.300 -0.513 0.000 1.230 82 P CA -0.315 62.250 63.100 -0.892 0.000 0.788 82 P CB 1.155 32.461 31.700 -0.658 0.000 0.949 83 I N -0.155 120.065 120.570 -0.583 0.000 2.406 83 I HA -0.011 4.158 4.170 -0.001 0.000 0.249 83 I C 1.159 176.861 176.117 -0.692 0.000 1.122 83 I CA 1.622 62.539 61.300 -0.639 0.000 1.431 83 I CB -1.057 36.327 38.000 -1.027 0.000 1.087 83 I HN 0.403 nan 8.210 nan 0.000 0.424 84 H N -0.383 118.565 119.070 -0.203 0.000 2.985 84 H HA 0.459 5.015 4.556 -0.001 0.000 0.360 84 H C -0.751 174.589 175.328 0.020 0.000 1.221 84 H CA -0.479 55.527 56.048 -0.070 0.000 1.121 84 H CB 2.114 31.849 29.762 -0.044 0.000 1.854 84 H HN -0.187 nan 8.280 nan 0.000 0.551 85 T N 2.666 117.345 114.554 0.208 0.000 2.840 85 T HA 0.546 4.895 4.350 -0.001 0.000 0.287 85 T C 0.218 174.958 174.700 0.066 0.000 0.991 85 T CA -0.473 61.735 62.100 0.179 0.000 0.964 85 T CB 0.603 69.614 68.868 0.238 0.000 0.954 85 T HN 0.275 nan 8.240 nan 0.000 0.438 86 I N 3.005 123.579 120.570 0.007 0.000 2.569 86 I HA 0.475 4.644 4.170 -0.001 0.000 0.296 86 I C -0.973 175.060 176.117 -0.139 0.000 1.028 86 I CA -1.259 60.011 61.300 -0.050 0.000 1.082 86 I CB 2.261 40.249 38.000 -0.021 0.000 1.264 86 I HN 0.344 nan 8.210 nan 0.000 0.429 87 L N 4.844 125.969 121.223 -0.164 0.000 2.257 87 L HA 0.677 5.016 4.340 -0.001 0.000 0.290 87 L C 0.147 176.824 176.870 -0.321 0.000 1.044 87 L CA 0.276 54.966 54.840 -0.251 0.000 0.810 87 L CB 0.808 42.751 42.059 -0.193 0.000 1.193 87 L HN 0.639 nan 8.230 nan 0.000 0.425 88 G N 2.454 110.897 108.800 -0.594 0.000 2.410 88 G HA2 0.392 4.351 3.960 -0.001 0.000 0.330 88 G HA3 0.392 4.351 3.960 -0.001 0.000 0.330 88 G C -0.339 174.191 174.900 -0.617 0.000 1.142 88 G CA -0.280 44.407 45.100 -0.688 0.000 0.902 88 G HN 0.654 nan 8.290 nan 0.000 0.491 89 D N -1.112 119.117 120.400 -0.285 0.000 2.489 89 D HA 0.161 4.800 4.640 -0.001 0.000 0.231 89 D C 0.132 176.402 176.300 -0.050 0.000 1.114 89 D CA 0.189 54.102 54.000 -0.144 0.000 0.842 89 D CB 1.154 41.888 40.800 -0.110 0.000 1.133 89 D HN 0.268 nan 8.370 nan 0.000 0.506 90 V N -0.442 119.462 119.914 -0.016 0.000 3.007 90 V HA 0.544 4.664 4.120 -0.001 0.000 0.311 90 V C -0.875 175.208 176.094 -0.019 0.000 1.120 90 V CA -0.438 61.850 62.300 -0.020 0.000 0.980 90 V CB 1.869 33.664 31.823 -0.047 0.000 1.033 90 V HN 0.040 nan 8.190 nan 0.000 0.429 91 S N 5.119 120.756 115.700 -0.104 0.000 3.477 91 S HA -0.076 4.393 4.470 -0.001 0.000 0.426 91 S C -1.798 172.654 174.600 -0.246 0.000 0.874 91 S CA 0.221 58.304 58.200 -0.196 0.000 1.341 91 S CB -0.700 62.245 63.200 -0.425 0.000 0.917 91 S HN 0.921 nan 8.310 nan 0.000 0.607 92 P HA 0.194 nan 4.420 nan 0.000 0.272 92 P C -0.131 176.986 177.300 -0.306 0.000 1.230 92 P CA -0.354 62.535 63.100 -0.352 0.000 0.788 92 P CB 0.416 31.801 31.700 -0.525 0.000 0.949 93 N N 1.474 120.094 118.700 -0.132 0.000 3.091 93 N HA 0.051 4.790 4.740 -0.001 0.000 0.301 93 N C -0.113 175.426 175.510 0.049 0.000 1.325 93 N CA 0.121 53.149 53.050 -0.037 0.000 1.143 93 N CB -0.903 37.590 38.487 0.010 0.000 1.450 93 N HN 0.621 nan 8.380 nan 0.000 0.542 94 H N -3.952 115.168 119.070 0.084 0.000 3.079 94 H HA 0.320 4.875 4.556 -0.001 0.000 0.356 94 H C -0.591 174.805 175.328 0.112 0.000 1.221 94 H CA -0.909 55.185 56.048 0.075 0.000 1.185 94 H CB 0.362 30.183 29.762 0.099 0.000 1.882 94 H HN -0.141 nan 8.280 nan 0.000 0.543 95 S N 1.273 117.032 115.700 0.099 0.000 2.558 95 S HA 0.249 4.718 4.470 -0.001 0.000 0.293 95 S C -0.638 173.963 174.600 0.002 0.000 1.292 95 S CA 0.549 58.704 58.200 -0.075 0.000 1.063 95 S CB -0.758 62.326 63.200 -0.193 0.000 0.831 95 S HN 0.959 nan 8.310 nan 0.000 0.499 96 H N 1.021 119.986 119.070 -0.175 0.000 3.064 96 H HA 0.565 5.120 4.556 -0.001 0.000 0.352 96 H C -1.137 174.042 175.328 -0.249 0.000 1.260 96 H CA -1.034 54.912 56.048 -0.171 0.000 1.160 96 H CB 0.259 29.970 29.762 -0.084 0.000 1.879 96 H HN 0.450 nan 8.280 nan 0.000 0.544 97 I N 1.570 121.960 120.570 -0.301 0.000 2.396 97 I HA 0.186 4.355 4.170 -0.001 0.000 0.292 97 I C -0.575 175.380 176.117 -0.269 0.000 0.999 97 I CA -0.066 60.997 61.300 -0.395 0.000 1.310 97 I CB 1.230 38.865 38.000 -0.608 0.000 1.404 97 I HN 0.683 nan 8.210 nan 0.000 0.496 98 D N 5.917 126.186 120.400 -0.219 0.000 2.481 98 D HA 0.351 4.990 4.640 -0.001 0.000 0.246 98 D C -1.150 175.130 176.300 -0.034 0.000 1.109 98 D CA -0.355 53.616 54.000 -0.049 0.000 0.845 98 D CB 0.747 41.598 40.800 0.085 0.000 1.160 98 D HN 0.041 nan 8.370 nan 0.000 0.534 99 F N 3.321 123.397 119.950 0.211 0.000 2.421 99 F HA 0.279 4.806 4.527 -0.001 0.000 0.358 99 F C 0.237 176.124 175.800 0.145 0.000 1.115 99 F CA -0.825 57.264 58.000 0.148 0.000 1.160 99 F CB 1.027 40.175 39.000 0.247 0.000 1.123 99 F HN 0.072 nan 8.300 nan 0.000 0.508 100 V N 5.447 125.476 119.914 0.193 0.000 2.432 100 V HA 0.304 4.424 4.120 -0.001 0.000 0.275 100 V C -0.511 175.513 176.094 -0.116 0.000 1.043 100 V CA -0.830 61.583 62.300 0.188 0.000 0.925 100 V CB 0.525 32.509 31.823 0.269 0.000 0.985 100 V HN 0.525 nan 8.190 nan 0.000 0.466 101 Y N 3.256 123.658 120.300 0.171 0.000 2.524 101 Y HA 0.692 5.241 4.550 -0.001 0.000 0.344 101 Y C -0.608 175.490 175.900 0.330 0.000 1.012 101 Y CA -0.896 57.266 58.100 0.103 0.000 1.068 101 Y CB 2.034 40.570 38.460 0.127 0.000 1.249 101 Y HN 0.461 nan 8.280 nan 0.000 0.468 102 Y N 0.793 121.313 120.300 0.368 0.000 2.468 102 Y HA 0.830 5.379 4.550 -0.001 0.000 0.342 102 Y C 0.068 176.135 175.900 0.278 0.000 1.021 102 Y CA -1.876 56.400 58.100 0.293 0.000 1.079 102 Y CB 1.691 40.240 38.460 0.149 0.000 1.226 102 Y HN 0.689 nan 8.280 nan 0.000 0.460 103 A N 0.756 123.809 122.820 0.389 0.000 2.588 103 A HA 0.860 5.180 4.320 -0.001 0.000 0.290 103 A C -0.709 177.004 177.584 0.214 0.000 1.136 103 A CA -0.523 51.678 52.037 0.274 0.000 0.681 103 A CB 1.356 20.486 19.000 0.216 0.000 1.282 103 A HN 0.709 nan 8.150 nan 0.000 0.421 104 T N -2.156 112.499 114.554 0.168 0.000 2.930 104 T HA 0.835 5.184 4.350 -0.001 0.000 0.290 104 T C -0.350 174.419 174.700 0.115 0.000 1.052 104 T CA -0.344 61.837 62.100 0.135 0.000 1.017 104 T CB 1.864 70.791 68.868 0.097 0.000 1.137 104 T HN 1.317 nan 8.240 nan 0.000 0.511 105 T N -0.550 114.061 114.554 0.095 0.000 2.843 105 T HA 0.534 4.883 4.350 -0.001 0.000 0.302 105 T C 1.252 175.934 174.700 -0.031 0.000 1.232 105 T CA 0.130 62.272 62.100 0.069 0.000 1.009 105 T CB 1.580 70.541 68.868 0.156 0.000 1.254 105 T HN 0.989 nan 8.240 nan 0.000 0.504 106 T N -0.297 114.225 114.554 -0.053 0.000 2.978 106 T HA 0.235 4.585 4.350 -0.001 0.000 0.262 106 T C 0.933 175.490 174.700 -0.238 0.000 1.063 106 T CA 0.831 62.856 62.100 -0.125 0.000 1.140 106 T CB -0.204 68.619 68.868 -0.075 0.000 0.886 106 T HN 0.735 nan 8.240 nan 0.000 0.470 107 S N -0.588 114.985 115.700 -0.212 0.000 2.599 107 S HA 0.647 5.116 4.470 -0.001 0.000 0.287 107 S C -0.148 174.273 174.600 -0.299 0.000 1.105 107 S CA -0.939 57.080 58.200 -0.301 0.000 0.899 107 S CB 1.087 64.217 63.200 -0.117 0.000 1.100 107 S HN -0.018 nan 8.310 nan 0.000 0.482 108 F N 0.892 120.665 119.950 -0.294 0.000 2.558 108 F HA 0.287 4.813 4.527 -0.000 0.000 0.298 108 F C 1.526 177.417 175.800 0.151 0.000 1.119 108 F CA 0.083 57.828 58.000 -0.425 0.000 1.451 108 F CB -0.319 38.294 39.000 -0.646 0.000 1.091 108 F HN 0.698 nan 8.300 nan 0.000 0.563 109 E N 1.117 121.464 120.200 0.244 0.000 2.376 109 E HA 0.152 4.501 4.350 -0.001 0.000 0.266 109 E C -0.099 176.649 176.600 0.246 0.000 1.009 109 E CA 0.108 56.639 56.400 0.219 0.000 0.902 109 E CB 0.558 30.329 29.700 0.119 0.000 0.972 109 E HN 0.159 nan 8.360 nan 0.000 0.439 110 T N 0.334 115.021 114.554 0.222 0.000 2.906 110 T HA 0.466 4.816 4.350 -0.001 0.000 0.295 110 T C -0.447 174.316 174.700 0.106 0.000 1.061 110 T CA -0.962 61.240 62.100 0.171 0.000 1.000 110 T CB 1.776 70.747 68.868 0.172 0.000 1.103 110 T HN 0.189 nan 8.240 nan 0.000 0.486 111 S N 2.372 118.118 115.700 0.077 0.000 2.356 111 S HA 0.497 4.967 4.470 -0.001 0.000 0.171 111 S C -2.965 171.660 174.600 0.042 0.000 1.399 111 S CA -0.962 57.272 58.200 0.055 0.000 1.225 111 S CB 0.016 63.245 63.200 0.049 0.000 1.271 111 S HN 0.574 nan 8.310 nan 0.000 0.427 112 P HA 0.176 nan 4.420 nan 0.000 0.269 112 P C -0.121 177.196 177.300 0.027 0.000 1.209 112 P CA -0.059 63.062 63.100 0.034 0.000 0.776 112 P CB 0.488 32.212 31.700 0.040 0.000 0.876 113 E N 1.168 121.382 120.200 0.024 0.000 2.342 113 E HA 0.193 4.543 4.350 -0.001 0.000 0.257 113 E C 0.499 177.109 176.600 0.016 0.000 1.150 113 E CA -0.992 55.420 56.400 0.019 0.000 0.926 113 E CB 0.609 30.320 29.700 0.019 0.000 1.074 113 E HN 0.434 nan 8.360 nan 0.000 0.449 114 I N 1.176 121.753 120.570 0.012 0.000 2.989 114 I HA -0.200 3.970 4.170 -0.001 0.000 0.311 114 I C 1.129 177.247 176.117 0.003 0.000 1.221 114 I CA 1.630 62.934 61.300 0.007 0.000 1.449 114 I CB -0.124 37.880 38.000 0.006 0.000 1.325 114 I HN 0.866 nan 8.210 nan 0.000 0.557 115 G N 4.966 113.764 108.800 -0.004 0.000 2.189 115 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.267 115 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.267 115 G C 0.196 175.082 174.900 -0.023 0.000 0.975 115 G CA 0.200 45.291 45.100 -0.014 0.000 0.644 115 G HN 0.667 nan 8.290 nan 0.000 0.537 116 E N 0.465 120.660 120.200 -0.009 0.000 2.314 116 E HA 0.462 4.811 4.350 -0.001 0.000 0.262 116 E C 0.596 177.184 176.600 -0.020 0.000 1.093 116 E CA -0.046 56.351 56.400 -0.005 0.000 0.908 116 E CB 1.169 30.888 29.700 0.033 0.000 1.091 116 E HN 0.226 nan 8.360 nan 0.000 0.425 117 S N 0.792 116.468 115.700 -0.040 0.000 2.546 117 S HA -0.038 4.432 4.470 -0.001 0.000 0.290 117 S C 0.610 175.212 174.600 0.002 0.000 1.290 117 S CA -0.079 58.072 58.200 -0.082 0.000 1.069 117 S CB 0.201 63.249 63.200 -0.253 0.000 0.846 117 S HN 0.241 nan 8.310 nan 0.000 0.495 118 K N 4.012 124.405 120.400 -0.012 0.000 2.372 118 K HA 0.317 4.637 4.320 -0.001 0.000 0.200 118 K C -0.267 176.342 176.600 0.015 0.000 1.022 118 K CA 0.193 56.486 56.287 0.010 0.000 1.125 118 K CB 0.094 32.596 32.500 0.004 0.000 0.855 118 K HN 0.630 nan 8.250 nan 0.000 0.524 119 I N 2.298 122.873 120.570 0.010 0.000 2.371 119 I HA 0.197 4.366 4.170 -0.001 0.000 0.282 119 I C -0.945 175.197 176.117 0.041 0.000 1.031 119 I CA -0.849 60.460 61.300 0.016 0.000 1.180 119 I CB 0.655 38.658 38.000 0.005 0.000 1.336 119 I HN -0.297 nan 8.210 nan 0.000 0.467 120 L N 7.390 128.628 121.223 0.026 0.000 2.362 120 L HA 0.551 4.890 4.340 -0.001 0.000 0.275 120 L C -0.311 176.518 176.870 -0.069 0.000 0.998 120 L CA -0.372 54.460 54.840 -0.013 0.000 0.820 120 L CB 1.712 43.741 42.059 -0.049 0.000 1.270 120 L HN 0.406 nan 8.230 nan 0.000 0.415 121 K N 1.977 122.310 120.400 -0.111 0.000 2.426 121 K HA 0.515 4.834 4.320 -0.001 0.000 0.251 121 K C -1.690 174.733 176.600 -0.295 0.000 0.941 121 K CA -0.680 55.491 56.287 -0.194 0.000 0.808 121 K CB 2.289 34.638 32.500 -0.251 0.000 1.265 121 K HN 0.323 nan 8.250 nan 0.000 0.432 122 W N 1.567 122.721 121.300 -0.243 0.000 2.469 122 W HA 0.384 5.044 4.660 -0.000 0.000 0.320 122 W C -0.527 175.806 176.519 -0.309 0.000 1.086 122 W CA -0.276 56.996 57.345 -0.121 0.000 1.211 122 W CB 0.751 30.112 29.460 -0.165 0.000 1.298 122 W HN 0.423 nan 8.180 nan 0.000 0.525 123 Y N 1.650 122.087 120.300 0.229 0.000 2.409 123 Y HA 0.402 4.951 4.550 -0.001 0.000 0.343 123 Y C 0.668 176.645 175.900 0.127 0.000 0.973 123 Y CA -1.170 57.006 58.100 0.126 0.000 1.064 123 Y CB 1.764 40.272 38.460 0.080 0.000 1.207 123 Y HN 0.369 nan 8.280 nan 0.000 0.452 124 S N 1.132 116.955 115.700 0.206 0.000 2.652 124 S HA 0.234 4.703 4.470 -0.001 0.000 0.270 124 S C 1.053 175.728 174.600 0.126 0.000 1.243 124 S CA -0.855 57.427 58.200 0.137 0.000 0.999 124 S CB 1.560 64.804 63.200 0.073 0.000 0.973 124 S HN 0.830 nan 8.310 nan 0.000 0.544 125 K N 0.601 121.050 120.400 0.082 0.000 2.209 125 K HA -0.119 4.201 4.320 -0.001 0.000 0.204 125 K C 1.801 178.427 176.600 0.044 0.000 1.048 125 K CA 1.580 57.898 56.287 0.050 0.000 0.940 125 K CB -0.169 32.348 32.500 0.027 0.000 0.729 125 K HN 0.750 nan 8.250 nan 0.000 0.451 126 E N 0.465 120.694 120.200 0.048 0.000 2.072 126 E HA -0.119 4.231 4.350 -0.001 0.000 0.190 126 E C 0.142 176.772 176.600 0.049 0.000 0.982 126 E CA 0.783 57.205 56.400 0.037 0.000 0.803 126 E CB -0.017 29.700 29.700 0.029 0.000 0.755 126 E HN 0.367 nan 8.360 nan 0.000 0.453 127 D N 1.352 121.803 120.400 0.085 0.000 2.848 127 D HA 0.015 4.654 4.640 -0.001 0.000 0.232 127 D C 0.745 177.119 176.300 0.124 0.000 1.107 127 D CA 0.336 54.413 54.000 0.128 0.000 1.020 127 D CB 0.179 41.109 40.800 0.216 0.000 1.148 127 D HN 0.165 nan 8.370 nan 0.000 0.453 128 L N 0.615 121.866 121.223 0.045 0.000 2.639 128 L HA 0.054 4.393 4.340 -0.001 0.000 0.183 128 L C 1.935 178.789 176.870 -0.027 0.000 1.308 128 L CA -0.050 54.790 54.840 -0.000 0.000 0.875 128 L CB 0.116 42.172 42.059 -0.004 0.000 1.189 128 L HN -0.079 nan 8.230 nan 0.000 0.523 129 K N -0.621 119.767 120.400 -0.020 0.000 2.616 129 K HA -0.038 4.281 4.320 -0.001 0.000 0.192 129 K C 0.915 177.481 176.600 -0.056 0.000 1.031 129 K CA 1.091 57.363 56.287 -0.025 0.000 1.004 129 K CB -0.571 31.928 32.500 -0.003 0.000 0.810 129 K HN 0.459 nan 8.250 nan 0.000 0.497 130 N N 0.692 119.349 118.700 -0.073 0.000 2.368 130 N HA 0.012 4.751 4.740 -0.001 0.000 0.176 130 N C 0.353 175.655 175.510 -0.347 0.000 1.021 130 N CA 0.029 53.000 53.050 -0.132 0.000 0.888 130 N CB 0.185 38.647 38.487 -0.042 0.000 0.995 130 N HN 0.282 nan 8.380 nan 0.000 0.437 131 A N 0.510 123.182 122.820 -0.247 0.000 2.313 131 A HA 0.174 4.494 4.320 -0.001 0.000 0.261 131 A C -0.116 177.199 177.584 -0.450 0.000 1.090 131 A CA 0.068 51.941 52.037 -0.273 0.000 0.807 131 A CB 0.221 19.187 19.000 -0.058 0.000 1.055 131 A HN 0.343 nan 8.150 nan 0.000 0.492 132 H N 0.737 119.829 119.070 0.037 0.000 2.649 132 H HA 0.129 4.684 4.556 -0.001 0.000 0.258 132 H C -0.298 175.040 175.328 0.016 0.000 1.165 132 H CA 0.199 56.259 56.048 0.021 0.000 1.006 132 H CB 0.257 30.031 29.762 0.020 0.000 1.743 132 H HN 0.785 nan 8.280 nan 0.000 0.609 133 N N 0.735 119.483 118.700 0.079 0.000 2.475 133 N HA 0.118 4.857 4.740 -0.001 0.000 0.272 133 N C -0.616 174.904 175.510 0.016 0.000 1.482 133 N CA -0.060 53.023 53.050 0.055 0.000 0.863 133 N CB 0.268 38.793 38.487 0.064 0.000 1.400 133 N HN 0.092 nan 8.380 nan 0.000 0.489 134 I N 0.991 121.557 120.570 -0.007 0.000 2.468 134 I HA 0.214 4.384 4.170 -0.001 0.000 0.285 134 I C -0.218 175.887 176.117 -0.021 0.000 1.039 134 I CA -0.675 60.601 61.300 -0.039 0.000 1.074 134 I CB 1.960 39.890 38.000 -0.116 0.000 1.228 134 I HN -0.132 nan 8.210 nan 0.000 0.436 135 Q N 4.591 124.386 119.800 -0.008 0.000 2.369 135 Q HA -0.013 4.326 4.340 -0.001 0.000 0.295 135 Q C 0.745 176.740 176.000 -0.009 0.000 1.075 135 Q CA -0.122 55.679 55.803 -0.004 0.000 0.941 135 Q CB 1.158 29.896 28.738 0.000 0.000 1.260 135 Q HN 0.471 nan 8.270 nan 0.000 0.417 136 E N 2.136 122.329 120.200 -0.012 0.000 2.058 136 E HA -0.228 4.121 4.350 -0.001 0.000 0.194 136 E C 1.493 178.078 176.600 -0.025 0.000 0.997 136 E CA 1.522 57.910 56.400 -0.019 0.000 0.801 136 E CB -0.339 29.350 29.700 -0.019 0.000 0.746 136 E HN 0.732 nan 8.360 nan 0.000 0.450 137 N N 1.150 119.839 118.700 -0.019 0.000 2.309 137 N HA -0.143 4.596 4.740 -0.001 0.000 0.182 137 N C 1.639 177.149 175.510 -0.001 0.000 1.018 137 N CA 0.812 53.847 53.050 -0.024 0.000 0.876 137 N CB -0.275 38.198 38.487 -0.023 0.000 0.972 137 N HN 0.129 nan 8.380 nan 0.000 0.434 138 I N 1.089 121.684 120.570 0.042 0.000 2.353 138 I HA -0.038 4.132 4.170 -0.001 0.000 0.248 138 I C 2.362 178.495 176.117 0.027 0.000 1.119 138 I CA 0.389 61.766 61.300 0.128 0.000 1.417 138 I CB -0.861 37.223 38.000 0.140 0.000 1.078 138 I HN 0.101 nan 8.210 nan 0.000 0.421 139 L N 0.040 121.246 121.223 -0.029 0.000 2.083 139 L HA -0.134 4.205 4.340 -0.001 0.000 0.209 139 L C 1.370 178.182 176.870 -0.096 0.000 1.083 139 L CA 0.627 55.425 54.840 -0.070 0.000 0.752 139 L CB -0.485 41.536 42.059 -0.063 0.000 0.899 139 L HN -0.020 nan 8.230 nan 0.000 0.433 143 T N 0.757 115.180 114.554 -0.220 0.000 2.812 143 T HA -0.065 4.284 4.350 -0.001 0.000 0.264 143 T C 1.613 176.204 174.700 -0.182 0.000 1.042 143 T CA 1.693 63.706 62.100 -0.145 0.000 1.140 143 T CB -0.217 68.593 68.868 -0.097 0.000 0.870 143 T HN 0.590 nan 8.240 nan 0.000 0.445 144 E N 1.317 121.375 120.200 -0.237 0.000 2.077 144 E HA -0.063 4.286 4.350 -0.001 0.000 0.193 144 E C 2.612 178.985 176.600 -0.378 0.000 0.989 144 E CA 0.971 57.251 56.400 -0.201 0.000 0.800 144 E CB -0.239 29.432 29.700 -0.048 0.000 0.746 144 E HN 0.466 nan 8.360 nan 0.000 0.452 145 A N 1.417 123.777 122.820 -0.767 0.000 1.908 145 A HA -0.187 4.132 4.320 -0.001 0.000 0.218 145 A C 2.222 179.615 177.584 -0.318 0.000 1.181 145 A CA 1.187 52.720 52.037 -0.840 0.000 0.627 145 A CB -0.688 17.806 19.000 -0.843 0.000 0.818 145 A HN 0.130 nan 8.150 nan 0.000 0.445 146 L N -0.584 120.518 121.223 -0.202 0.000 2.027 146 L HA -0.185 4.154 4.340 -0.001 0.000 0.206 146 L C 2.131 178.956 176.870 -0.074 0.000 1.074 146 L CA 1.482 56.276 54.840 -0.077 0.000 0.745 146 L CB -0.641 41.403 42.059 -0.025 0.000 0.898 146 L HN 0.321 nan 8.230 nan 0.000 0.433 147 D N -0.127 120.218 120.400 -0.092 0.000 2.149 147 D HA -0.190 4.450 4.640 -0.001 0.000 0.198 147 D C 2.029 178.285 176.300 -0.074 0.000 0.990 147 D CA 1.144 55.105 54.000 -0.065 0.000 0.839 147 D CB -0.045 40.721 40.800 -0.057 0.000 0.948 147 D HN 0.175 nan 8.370 nan 0.000 0.460 148 L N -0.010 121.143 121.223 -0.116 0.000 2.068 148 L HA 0.020 4.359 4.340 -0.001 0.000 0.204 148 L C 1.484 178.276 176.870 -0.130 0.000 1.076 148 L CA 1.339 56.089 54.840 -0.149 0.000 0.753 148 L CB -0.095 41.827 42.059 -0.228 0.000 0.910 148 L HN -0.071 nan 8.230 nan 0.000 0.439 149 L N 0.104 121.266 121.223 -0.103 0.000 2.912 149 L HA 0.268 4.607 4.340 -0.001 0.000 0.240 149 L C 0.365 177.228 176.870 -0.013 0.000 1.262 149 L CA -0.236 54.579 54.840 -0.042 0.000 1.058 149 L CB -0.843 41.212 42.059 -0.006 0.000 1.383 149 L HN 0.395 nan 8.230 nan 0.000 0.512 150 E N 0.000 120.188 120.200 -0.021 0.000 2.725 150 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 150 E CA 0.000 56.397 56.400 -0.005 0.000 0.976 150 E CB 0.000 29.701 29.700 0.002 0.000 0.812 150 E HN 0.000 nan 8.360 nan 0.000 0.440