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 1yfh_1_C DATA FIRST_RESID 5 DATA SEQUENCE CEMKRTTLDS PLGKLELSGC EQGLHEIKLL GXXXXXXXXX XXXXXXXXXX DATA SEQUENCE GPEPLMQCTA WLNAYFHQPE AIEEFPVPAL HHPVFQQESF TRQVLWKLLK DATA SEQUENCE VVKFGEVISY QQLAALAGNP KAARAVGGAM RGNPVPILIP CHRVVCSSGA DATA SEQUENCE VXXXXXGLAV KEWLLAHEGH RLG 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 5 C HA 0.000 nan 4.460 nan 0.000 0.325 5 C C 0.000 174.977 174.990 -0.022 0.000 1.270 5 C CA 0.000 59.034 59.018 0.026 0.000 1.963 5 C CB 0.000 27.795 27.740 0.091 0.000 2.134 6 E N 2.899 123.084 120.200 -0.025 0.000 1.865 6 E HA 0.177 4.528 4.350 0.001 0.000 0.269 6 E C 0.414 176.995 176.600 -0.030 0.000 1.177 6 E CA -0.144 56.240 56.400 -0.026 0.000 0.932 6 E CB 0.379 30.067 29.700 -0.019 0.000 1.066 6 E HN 0.473 nan 8.360 nan 0.000 0.405 7 M N 2.760 122.330 119.600 -0.051 0.000 2.240 7 M HA -0.020 4.460 4.480 0.001 0.000 0.346 7 M C 0.070 176.357 176.300 -0.021 0.000 1.236 7 M CA 0.955 56.221 55.300 -0.056 0.000 0.986 7 M CB -0.140 32.408 32.600 -0.087 0.000 1.786 7 M HN 0.145 nan 8.290 nan 0.000 0.457 8 K N 4.050 124.449 120.400 -0.001 0.000 2.378 8 K HA 0.576 4.897 4.320 0.001 0.000 0.252 8 K C -0.255 176.358 176.600 0.021 0.000 0.931 8 K CA -0.641 55.653 56.287 0.012 0.000 0.794 8 K CB 2.480 34.992 32.500 0.020 0.000 1.181 8 K HN 0.567 nan 8.250 nan 0.000 0.425 9 R N 0.176 120.687 120.500 0.018 0.000 2.919 9 R HA 0.697 5.038 4.340 0.001 0.000 0.260 9 R C -0.485 175.830 176.300 0.026 0.000 1.067 9 R CA -0.853 55.261 56.100 0.023 0.000 1.003 9 R CB 2.014 32.323 30.300 0.016 0.000 1.192 9 R HN 0.660 nan 8.270 nan 0.000 0.488 10 T N 0.047 114.619 114.554 0.029 0.000 3.343 10 T HA 0.174 4.524 4.350 0.001 0.000 0.383 10 T C -1.578 173.142 174.700 0.033 0.000 1.615 10 T CA -0.572 61.547 62.100 0.031 0.000 1.153 10 T CB 1.113 70.003 68.868 0.037 0.000 1.434 10 T HN 0.729 nan 8.240 nan 0.000 0.476 11 T N 2.741 117.314 114.554 0.031 0.000 2.797 11 T HA 0.767 5.117 4.350 0.001 0.000 0.279 11 T C -0.697 174.027 174.700 0.040 0.000 0.991 11 T CA -0.891 61.228 62.100 0.032 0.000 0.979 11 T CB 1.498 70.379 68.868 0.022 0.000 0.943 11 T HN 0.623 nan 8.240 nan 0.000 0.444 12 L N 1.835 123.087 121.223 0.049 0.000 2.346 12 L HA 0.617 4.958 4.340 0.001 0.000 0.276 12 L C -0.918 175.990 176.870 0.063 0.000 1.006 12 L CA -0.414 54.466 54.840 0.067 0.000 0.817 12 L CB 1.709 43.822 42.059 0.091 0.000 1.272 12 L HN 0.659 nan 8.230 nan 0.000 0.421 13 D N 2.661 123.096 120.400 0.060 0.000 2.308 13 D HA 0.458 5.098 4.640 0.001 0.000 0.251 13 D C -0.503 175.828 176.300 0.051 0.000 1.127 13 D CA 0.428 54.449 54.000 0.035 0.000 0.876 13 D CB 1.420 42.234 40.800 0.024 0.000 1.176 13 D HN 0.733 nan 8.370 nan 0.000 0.446 14 S N 1.443 117.126 115.700 -0.028 0.000 2.651 14 S HA 0.514 4.984 4.470 0.001 0.000 0.279 14 S C -2.340 172.009 174.600 -0.419 0.000 1.148 14 S CA -1.172 56.932 58.200 -0.159 0.000 0.837 14 S CB 2.229 65.465 63.200 0.060 0.000 1.138 14 S HN -0.023 nan 8.310 nan 0.000 0.478 15 P HA 0.013 nan 4.420 nan 0.000 0.218 15 P C 1.070 177.906 177.300 -0.774 0.000 1.146 15 P CA 1.057 63.739 63.100 -0.698 0.000 0.813 15 P CB -0.055 31.148 31.700 -0.830 0.000 0.778 16 L N -3.379 117.331 121.223 -0.855 0.000 2.492 16 L HA 0.214 4.554 4.340 0.001 0.000 0.223 16 L C 1.500 178.162 176.870 -0.347 0.000 1.132 16 L CA 0.578 55.022 54.840 -0.660 0.000 0.850 16 L CB -0.629 41.130 42.059 -0.500 0.000 0.966 16 L HN 0.146 nan 8.230 nan 0.000 0.454 17 G N -0.121 108.520 108.800 -0.265 0.000 2.204 17 G HA2 -0.105 3.855 3.960 0.001 0.000 0.153 17 G HA3 -0.105 3.855 3.960 0.001 0.000 0.153 17 G C -0.955 173.892 174.900 -0.089 0.000 1.295 17 G CA -0.751 44.259 45.100 -0.149 0.000 1.257 17 G HN -0.021 nan 8.290 nan 0.000 0.495 18 K N 0.855 121.222 120.400 -0.055 0.000 2.339 18 K HA 0.620 4.940 4.320 0.001 0.000 0.264 18 K C -0.460 176.135 176.600 -0.008 0.000 0.986 18 K CA -0.382 55.892 56.287 -0.021 0.000 0.866 18 K CB 1.322 33.814 32.500 -0.014 0.000 1.103 18 K HN 0.342 nan 8.250 nan 0.000 0.441 19 L N 2.801 124.033 121.223 0.015 0.000 2.275 19 L HA 0.310 4.650 4.340 0.001 0.000 0.288 19 L C 0.221 177.107 176.870 0.027 0.000 1.046 19 L CA -0.418 54.436 54.840 0.024 0.000 0.805 19 L CB 1.188 43.278 42.059 0.052 0.000 1.193 19 L HN 0.598 nan 8.230 nan 0.000 0.426 20 E N 5.079 125.291 120.200 0.021 0.000 2.092 20 E HA 0.357 4.708 4.350 0.001 0.000 0.271 20 E C -1.257 175.361 176.600 0.030 0.000 0.919 20 E CA -0.624 55.791 56.400 0.024 0.000 0.760 20 E CB 1.013 30.725 29.700 0.020 0.000 1.106 20 E HN 0.524 nan 8.360 nan 0.000 0.408 21 L N 3.979 125.223 121.223 0.035 0.000 2.265 21 L HA 0.333 4.673 4.340 0.001 0.000 0.288 21 L C -0.180 176.718 176.870 0.047 0.000 1.058 21 L CA -0.534 54.329 54.840 0.039 0.000 0.809 21 L CB 1.145 43.228 42.059 0.040 0.000 1.179 21 L HN 0.474 nan 8.230 nan 0.000 0.429 22 S N 1.522 117.260 115.700 0.063 0.000 2.594 22 S HA 0.952 5.422 4.470 0.001 0.000 0.296 22 S C -0.289 174.396 174.600 0.141 0.000 1.124 22 S CA -0.621 57.624 58.200 0.076 0.000 1.011 22 S CB 2.299 65.532 63.200 0.057 0.000 1.016 22 S HN 0.853 nan 8.310 nan 0.000 0.485 23 G N 0.094 108.979 108.800 0.142 0.000 2.550 23 G HA2 0.588 4.549 3.960 0.001 0.000 0.293 23 G HA3 0.588 4.549 3.960 0.001 0.000 0.293 23 G C -0.270 174.751 174.900 0.201 0.000 1.402 23 G CA -0.135 45.130 45.100 0.275 0.000 0.784 23 G HN 1.398 nan 8.290 nan 0.000 0.482 24 C N -1.989 117.467 119.300 0.260 0.000 2.522 24 C HA 0.763 5.223 4.460 0.001 0.000 0.301 24 C C 1.300 176.290 174.990 -0.001 0.000 2.987 24 C CA -0.142 58.920 59.018 0.074 0.000 1.903 24 C CB 0.545 28.295 27.740 0.017 0.000 2.744 24 C HN 0.751 nan 8.230 nan 0.000 0.376 25 E N -0.297 119.864 120.200 -0.065 0.000 2.452 25 E HA -0.005 4.345 4.350 0.001 0.000 0.197 25 E C 1.620 178.168 176.600 -0.087 0.000 1.022 25 E CA 0.351 56.717 56.400 -0.057 0.000 0.890 25 E CB 0.004 29.675 29.700 -0.048 0.000 0.918 25 E HN 0.641 nan 8.360 nan 0.000 0.496 26 Q N 0.446 120.134 119.800 -0.187 0.000 2.320 26 Q HA 0.199 4.540 4.340 0.001 0.000 0.201 26 Q C 0.412 176.371 176.000 -0.069 0.000 0.910 26 Q CA 0.072 55.768 55.803 -0.178 0.000 0.946 26 Q CB 1.137 29.648 28.738 -0.379 0.000 1.062 26 Q HN 0.159 nan 8.270 nan 0.000 0.503 27 G N 0.536 109.305 108.800 -0.051 0.000 2.339 27 G HA2 0.012 3.973 3.960 0.001 0.000 0.381 27 G HA3 0.012 3.973 3.960 0.001 0.000 0.381 27 G C -2.028 172.873 174.900 0.001 0.000 1.400 27 G CA -1.178 43.914 45.100 -0.012 0.000 1.002 27 G HN 0.033 nan 8.290 nan 0.000 0.633 28 L N 0.902 122.107 121.223 -0.029 0.000 2.410 28 L HA 0.526 4.866 4.340 0.001 0.000 0.273 28 L C 1.372 178.246 176.870 0.007 0.000 1.152 28 L CA 0.066 54.907 54.840 0.002 0.000 0.855 28 L CB 0.394 42.422 42.059 -0.052 0.000 1.129 28 L HN 0.731 nan 8.230 nan 0.000 0.463 29 H N 3.224 122.356 119.070 0.103 0.000 2.476 29 H HA 0.226 4.782 4.556 0.001 0.000 0.292 29 H C -0.122 175.320 175.328 0.191 0.000 1.019 29 H CA 0.865 57.020 56.048 0.178 0.000 1.330 29 H CB 0.861 30.712 29.762 0.149 0.000 1.451 29 H HN 0.756 nan 8.280 nan 0.000 0.535 30 E N 0.195 120.526 120.200 0.219 0.000 2.431 30 E HA 0.224 4.574 4.350 0.001 0.000 0.287 30 E C -1.812 174.826 176.600 0.063 0.000 1.032 30 E CA -0.373 56.107 56.400 0.134 0.000 0.839 30 E CB 1.448 31.257 29.700 0.183 0.000 1.218 30 E HN 0.019 nan 8.360 nan 0.000 0.424 31 I N 3.613 124.195 120.570 0.019 0.000 2.362 31 I HA 0.402 4.572 4.170 0.001 0.000 0.289 31 I C -0.376 175.744 176.117 0.005 0.000 0.994 31 I CA -0.651 60.648 61.300 -0.001 0.000 1.158 31 I CB 1.536 39.510 38.000 -0.042 0.000 1.315 31 I HN 0.388 nan 8.210 nan 0.000 0.451 32 K N 6.850 127.257 120.400 0.012 0.000 2.443 32 K HA 0.484 4.805 4.320 0.001 0.000 0.252 32 K C -1.807 174.795 176.600 0.003 0.000 0.933 32 K CA -0.789 55.504 56.287 0.011 0.000 0.792 32 K CB 2.216 34.730 32.500 0.022 0.000 1.185 32 K HN 0.408 nan 8.250 nan 0.000 0.425 33 L N 6.557 127.777 121.223 -0.006 0.000 2.257 33 L HA 0.275 4.615 4.340 0.001 0.000 0.290 33 L C 0.187 177.048 176.870 -0.015 0.000 1.044 33 L CA -0.064 54.766 54.840 -0.017 0.000 0.810 33 L CB 0.809 42.848 42.059 -0.033 0.000 1.193 33 L HN 0.888 nan 8.230 nan 0.000 0.425 34 L N 4.590 125.804 121.223 -0.015 0.000 2.127 34 L HA 0.477 4.817 4.340 0.001 0.000 0.203 34 L C 1.145 178.003 176.870 -0.020 0.000 1.080 34 L CA 0.590 55.422 54.840 -0.013 0.000 0.768 34 L CB -0.709 41.345 42.059 -0.008 0.000 0.924 34 L HN 0.834 nan 8.230 nan 0.000 0.444 56 P HA 0.207 nan 4.420 nan 0.000 0.269 56 P C 0.526 177.840 177.300 0.023 0.000 1.215 56 P CA 0.122 63.232 63.100 0.017 0.000 0.780 56 P CB 2.016 33.725 31.700 0.016 0.000 0.898 57 E N 2.189 122.400 120.200 0.018 0.000 2.051 57 E HA -0.136 4.214 4.350 0.001 0.000 0.192 57 E C -0.869 175.747 176.600 0.027 0.000 0.991 57 E CA 1.246 57.660 56.400 0.023 0.000 0.799 57 E CB -1.214 28.496 29.700 0.016 0.000 0.748 57 E HN 0.326 nan 8.360 nan 0.000 0.449 58 P HA -0.118 nan 4.420 nan 0.000 0.225 58 P C 1.104 178.416 177.300 0.020 0.000 1.148 58 P CA 0.953 64.059 63.100 0.009 0.000 0.779 58 P CB 0.015 31.712 31.700 -0.006 0.000 0.780 59 L N -2.077 119.165 121.223 0.032 0.000 2.162 59 L HA -0.017 4.323 4.340 0.001 0.000 0.205 59 L C 2.276 179.180 176.870 0.058 0.000 1.086 59 L CA 1.100 55.965 54.840 0.042 0.000 0.778 59 L CB -0.647 41.437 42.059 0.041 0.000 0.928 59 L HN 0.005 nan 8.230 nan 0.000 0.446 60 M N -0.545 119.091 119.600 0.061 0.000 2.123 60 M HA -0.165 4.315 4.480 0.001 0.000 0.263 60 M C 2.154 178.522 176.300 0.112 0.000 1.069 60 M CA 1.550 56.898 55.300 0.080 0.000 1.133 60 M CB -1.116 31.524 32.600 0.067 0.000 1.356 60 M HN 0.266 nan 8.290 nan 0.000 0.415 61 Q N -0.764 119.097 119.800 0.103 0.000 2.061 61 Q HA -0.232 4.109 4.340 0.001 0.000 0.204 61 Q C 2.457 178.570 176.000 0.188 0.000 0.984 61 Q CA 1.909 57.798 55.803 0.145 0.000 0.846 61 Q CB -0.406 28.390 28.738 0.096 0.000 0.902 61 Q HN 0.615 nan 8.270 nan 0.000 0.421 62 C N 0.059 119.424 119.300 0.109 0.000 2.446 62 C HA -0.128 4.333 4.460 0.001 0.000 0.277 62 C C 2.754 177.844 174.990 0.166 0.000 1.275 62 C CA 1.382 60.458 59.018 0.096 0.000 1.727 62 C CB -0.917 26.828 27.740 0.008 0.000 2.010 62 C HN 0.537 nan 8.230 nan 0.000 0.486 63 T N 0.778 115.414 114.554 0.138 0.000 2.674 63 T HA -0.098 4.252 4.350 0.001 0.000 0.265 63 T C 2.092 176.893 174.700 0.169 0.000 1.039 63 T CA 1.841 64.023 62.100 0.137 0.000 1.150 63 T CB -0.596 68.340 68.868 0.113 0.000 0.864 63 T HN 0.699 nan 8.240 nan 0.000 0.427 64 A N 0.586 123.534 122.820 0.214 0.000 1.859 64 A HA -0.182 4.138 4.320 0.001 0.000 0.217 64 A C 2.050 179.725 177.584 0.152 0.000 1.198 64 A CA 1.984 54.187 52.037 0.278 0.000 0.629 64 A CB -1.431 17.821 19.000 0.420 0.000 0.830 64 A HN 0.714 nan 8.150 nan 0.000 0.446 65 W N 0.521 121.850 121.300 0.047 0.000 2.302 65 W HA -0.250 4.410 4.660 0.000 0.000 0.320 65 W C 1.981 178.361 176.519 -0.231 0.000 1.241 65 W CA 2.294 59.565 57.345 -0.123 0.000 1.264 65 W CB -0.352 29.104 29.460 -0.006 0.000 1.154 65 W HN 0.296 nan 8.180 nan 0.000 0.483 66 L N 0.234 121.632 121.223 0.292 0.000 2.042 66 L HA -0.287 4.053 4.340 0.001 0.000 0.210 66 L C 2.136 178.889 176.870 -0.195 0.000 1.076 66 L CA 1.910 56.785 54.840 0.058 0.000 0.749 66 L CB -1.086 41.028 42.059 0.091 0.000 0.893 66 L HN 0.068 nan 8.230 nan 0.000 0.432 67 N N -0.154 118.504 118.700 -0.070 0.000 2.120 67 N HA -0.158 4.582 4.740 0.001 0.000 0.188 67 N C 1.834 177.230 175.510 -0.190 0.000 1.024 67 N CA 1.464 54.515 53.050 0.001 0.000 0.852 67 N CB -0.206 38.345 38.487 0.107 0.000 1.003 67 N HN 0.321 nan 8.380 nan 0.000 0.424 68 A N -0.012 122.486 122.820 -0.536 0.000 1.865 68 A HA -0.224 4.097 4.320 0.001 0.000 0.217 68 A C 2.071 179.309 177.584 -0.576 0.000 1.191 68 A CA 1.481 53.050 52.037 -0.780 0.000 0.623 68 A CB -1.353 16.572 19.000 -1.791 0.000 0.826 68 A HN 0.510 nan 8.150 nan 0.000 0.444 69 Y N -0.674 119.116 120.300 -0.851 0.000 2.228 69 Y HA -0.286 4.264 4.550 0.000 0.000 0.285 69 Y C 1.868 177.575 175.900 -0.321 0.000 1.178 69 Y CA 2.130 59.819 58.100 -0.684 0.000 1.202 69 Y CB -0.346 37.554 38.460 -0.933 0.000 0.974 69 Y HN 0.342 nan 8.280 nan 0.000 0.527 70 F N -2.146 117.644 119.950 -0.266 0.000 2.387 70 F HA -0.035 4.492 4.527 0.001 0.000 0.294 70 F C 1.081 176.569 175.800 -0.520 0.000 1.093 70 F CA 0.445 58.178 58.000 -0.445 0.000 1.420 70 F CB 0.149 38.753 39.000 -0.660 0.000 1.086 70 F HN 0.089 nan 8.300 nan 0.000 0.531 71 H N -0.332 118.818 119.070 0.133 0.000 2.587 71 H HA 0.323 4.879 4.556 0.001 0.000 0.245 71 H C -0.371 174.930 175.328 -0.045 0.000 1.238 71 H CA 0.122 56.205 56.048 0.059 0.000 0.963 71 H CB 0.412 30.214 29.762 0.066 0.000 1.904 71 H HN 0.322 nan 8.280 nan 0.000 0.584 72 Q N 0.760 120.511 119.800 -0.082 0.000 2.156 72 Q HA 0.020 4.361 4.340 0.001 0.000 0.180 72 Q C -2.385 173.446 176.000 -0.283 0.000 0.600 72 Q CA -0.353 55.367 55.803 -0.138 0.000 1.007 72 Q CB 0.544 29.235 28.738 -0.078 0.000 1.380 72 Q HN 0.119 nan 8.270 nan 0.000 0.330 73 P HA -0.171 nan 4.420 nan 0.000 0.231 73 P C 0.313 177.249 177.300 -0.607 0.000 1.154 73 P CA 1.162 63.859 63.100 -0.673 0.000 0.762 73 P CB 0.393 31.441 31.700 -1.087 0.000 0.790 74 E N 0.832 120.810 120.200 -0.370 0.000 2.042 74 E HA 0.033 4.383 4.350 0.001 0.000 0.189 74 E C 2.008 178.516 176.600 -0.153 0.000 0.974 74 E CA 1.234 57.481 56.400 -0.255 0.000 0.806 74 E CB -1.194 28.407 29.700 -0.166 0.000 0.769 74 E HN 0.147 nan 8.360 nan 0.000 0.451 75 A N 0.560 123.329 122.820 -0.085 0.000 2.359 75 A HA 0.167 4.487 4.320 0.001 0.000 0.240 75 A C 1.728 179.365 177.584 0.089 0.000 1.306 75 A CA -0.128 51.927 52.037 0.030 0.000 0.898 75 A CB -0.877 18.190 19.000 0.112 0.000 0.956 75 A HN 0.261 nan 8.150 nan 0.000 0.497 76 I N -0.540 119.976 120.570 -0.091 0.000 2.226 76 I HA -0.180 3.991 4.170 0.001 0.000 0.245 76 I C 1.906 178.062 176.117 0.065 0.000 1.100 76 I CA 1.371 62.574 61.300 -0.163 0.000 1.374 76 I CB 0.080 37.895 38.000 -0.308 0.000 1.057 76 I HN 0.307 nan 8.210 nan 0.000 0.413 77 E N 0.401 120.647 120.200 0.078 0.000 2.455 77 E HA -0.287 4.064 4.350 0.001 0.000 0.202 77 E C 1.728 178.416 176.600 0.146 0.000 1.045 77 E CA 0.931 57.409 56.400 0.130 0.000 0.872 77 E CB -0.114 29.634 29.700 0.079 0.000 0.792 77 E HN 0.687 nan 8.360 nan 0.000 0.542 78 E N -0.518 119.781 120.200 0.165 0.000 2.102 78 E HA -0.043 4.307 4.350 0.001 0.000 0.190 78 E C -0.031 176.649 176.600 0.133 0.000 0.971 78 E CA -0.122 56.347 56.400 0.115 0.000 0.821 78 E CB 0.186 29.915 29.700 0.048 0.000 0.777 78 E HN -0.047 nan 8.360 nan 0.000 0.460 79 F N 2.412 122.393 119.950 0.051 0.000 2.572 79 F HA 0.168 4.695 4.527 0.000 0.000 0.370 79 F C -1.911 174.033 175.800 0.239 0.000 1.103 79 F CA -2.134 55.937 58.000 0.119 0.000 1.286 79 F CB 0.098 39.143 39.000 0.075 0.000 1.105 79 F HN 0.004 nan 8.300 nan 0.000 0.583 80 P HA 0.141 nan 4.420 nan 0.000 0.276 80 P C -0.931 176.518 177.300 0.247 0.000 1.235 80 P CA -0.300 62.939 63.100 0.231 0.000 0.772 80 P CB 0.613 32.388 31.700 0.125 0.000 0.871 81 V N 5.881 125.869 119.914 0.122 0.000 2.572 81 V HA 0.170 4.291 4.120 0.001 0.000 0.291 81 V C -1.435 174.606 176.094 -0.088 0.000 1.039 81 V CA -1.282 60.965 62.300 -0.087 0.000 1.055 81 V CB -0.102 31.650 31.823 -0.119 0.000 0.969 81 V HN 0.609 nan 8.190 nan 0.000 0.482 82 P HA 0.276 nan 4.420 nan 0.000 0.272 82 P C -0.490 176.733 177.300 -0.129 0.000 1.230 82 P CA -0.303 62.736 63.100 -0.103 0.000 0.788 82 P CB 0.845 32.479 31.700 -0.110 0.000 0.949 83 A N 2.642 125.410 122.820 -0.086 0.000 2.401 83 A HA 0.395 4.716 4.320 0.001 0.000 0.259 83 A C 0.253 177.761 177.584 -0.128 0.000 1.103 83 A CA -0.475 51.508 52.037 -0.091 0.000 0.789 83 A CB -0.400 18.575 19.000 -0.041 0.000 1.035 83 A HN 0.508 nan 8.150 nan 0.000 0.491 84 L N 2.711 123.816 121.223 -0.198 0.000 2.289 84 L HA 0.319 4.660 4.340 0.001 0.000 0.285 84 L C 0.926 177.735 176.870 -0.101 0.000 1.049 84 L CA -0.304 54.384 54.840 -0.253 0.000 0.804 84 L CB 1.138 42.795 42.059 -0.670 0.000 1.195 84 L HN 0.949 nan 8.230 nan 0.000 0.428 85 H N 2.653 121.572 119.070 -0.251 0.000 2.785 85 H HA 0.079 4.635 4.556 0.001 0.000 0.268 85 H C -0.108 174.911 175.328 -0.515 0.000 1.153 85 H CA -0.381 55.460 56.048 -0.345 0.000 1.111 85 H CB 0.579 30.102 29.762 -0.398 0.000 1.633 85 H HN 0.572 nan 8.280 nan 0.000 0.576 86 H N 3.384 122.247 119.070 -0.345 0.000 2.764 86 H HA 0.052 4.609 4.556 0.001 0.000 0.341 86 H C -1.529 173.772 175.328 -0.046 0.000 1.072 86 H CA -1.407 54.598 56.048 -0.072 0.000 1.444 86 H CB 1.689 31.541 29.762 0.150 0.000 1.458 86 H HN 0.160 nan 8.280 nan 0.000 0.572 87 P HA -0.256 nan 4.420 nan 0.000 0.219 87 P C 1.504 178.806 177.300 0.002 0.000 1.151 87 P CA 1.285 64.307 63.100 -0.131 0.000 0.850 87 P CB 0.103 31.684 31.700 -0.198 0.000 0.784 88 V N -1.815 118.217 119.914 0.197 0.000 2.809 88 V HA -0.069 4.051 4.120 0.001 0.000 0.256 88 V C 1.387 177.263 176.094 -0.364 0.000 1.080 88 V CA 1.222 63.458 62.300 -0.107 0.000 1.102 88 V CB -1.188 30.484 31.823 -0.252 0.000 0.705 88 V HN -0.116 nan 8.190 nan 0.000 0.475 89 F N 0.194 120.159 119.950 0.025 0.000 2.916 89 F HA 0.374 4.901 4.527 0.000 0.000 0.294 89 F C 1.563 177.302 175.800 -0.102 0.000 1.189 89 F CA -0.050 57.921 58.000 -0.049 0.000 1.369 89 F CB 0.401 39.368 39.000 -0.054 0.000 0.961 89 F HN 0.216 nan 8.300 nan 0.000 0.508 90 Q N 0.454 120.241 119.800 -0.021 0.000 2.140 90 Q HA 0.193 4.533 4.340 0.001 0.000 0.227 90 Q C -0.415 175.555 176.000 -0.050 0.000 0.798 90 Q CA -0.015 55.753 55.803 -0.059 0.000 0.987 90 Q CB 1.116 29.782 28.738 -0.119 0.000 1.161 90 Q HN 0.490 nan 8.270 nan 0.000 0.480 91 Q N -0.557 119.208 119.800 -0.058 0.000 2.646 91 Q HA 0.282 4.622 4.340 0.001 0.000 0.260 91 Q C -1.368 174.589 176.000 -0.072 0.000 0.975 91 Q CA -0.792 54.977 55.803 -0.057 0.000 0.936 91 Q CB 0.736 29.446 28.738 -0.047 0.000 1.591 91 Q HN -0.104 nan 8.270 nan 0.000 0.412 92 E N 1.551 121.712 120.200 -0.064 0.000 2.585 92 E HA 0.228 4.578 4.350 0.001 0.000 0.252 92 E C -1.216 175.360 176.600 -0.039 0.000 0.981 92 E CA 0.781 57.144 56.400 -0.062 0.000 0.943 92 E CB 0.458 30.129 29.700 -0.049 0.000 0.923 92 E HN 0.588 nan 8.360 nan 0.000 0.486 93 S N 3.802 119.479 115.700 -0.039 0.000 2.536 93 S HA 0.246 4.716 4.470 0.001 0.000 0.271 93 S C 0.297 174.929 174.600 0.052 0.000 1.134 93 S CA -0.813 57.392 58.200 0.008 0.000 0.897 93 S CB 0.623 63.806 63.200 -0.027 0.000 1.094 93 S HN 0.537 nan 8.310 nan 0.000 0.473 94 F N 3.167 123.100 119.950 -0.029 0.000 2.111 94 F HA -0.226 4.302 4.527 0.000 0.000 0.300 94 F C 2.229 178.024 175.800 -0.010 0.000 1.088 94 F CA 2.666 60.661 58.000 -0.007 0.000 1.243 94 F CB -1.039 37.959 39.000 -0.004 0.000 0.996 94 F HN 0.699 nan 8.300 nan 0.000 0.483 95 T N 1.012 115.565 114.554 -0.001 0.000 2.759 95 T HA -0.220 4.130 4.350 0.001 0.000 0.269 95 T C 2.174 176.747 174.700 -0.213 0.000 1.042 95 T CA 1.475 63.496 62.100 -0.132 0.000 1.140 95 T CB -0.348 68.495 68.868 -0.043 0.000 0.864 95 T HN 0.247 nan 8.240 nan 0.000 0.455 96 R N 0.778 121.157 120.500 -0.202 0.000 2.090 96 R HA -0.022 4.319 4.340 0.001 0.000 0.228 96 R C 2.366 178.637 176.300 -0.047 0.000 1.110 96 R CA 1.265 57.221 56.100 -0.240 0.000 0.973 96 R CB -0.411 29.727 30.300 -0.269 0.000 0.869 96 R HN 0.254 nan 8.270 nan 0.000 0.440 97 Q N 0.601 120.368 119.800 -0.056 0.000 2.061 97 Q HA -0.096 4.244 4.340 0.001 0.000 0.204 97 Q C 2.123 178.148 176.000 0.041 0.000 0.984 97 Q CA 2.031 57.864 55.803 0.049 0.000 0.846 97 Q CB -0.518 28.212 28.738 -0.013 0.000 0.902 97 Q HN 0.166 nan 8.270 nan 0.000 0.421 98 V N 0.389 120.175 119.914 -0.213 0.000 2.214 98 V HA -0.305 3.815 4.120 0.001 0.000 0.245 98 V C 2.384 178.443 176.094 -0.059 0.000 1.047 98 V CA 2.072 64.237 62.300 -0.225 0.000 0.998 98 V CB -0.822 30.751 31.823 -0.418 0.000 0.633 98 V HN 0.405 nan 8.190 nan 0.000 0.446 99 L N -1.472 119.738 121.223 -0.021 0.000 2.089 99 L HA -0.283 4.057 4.340 0.001 0.000 0.213 99 L C 2.292 179.269 176.870 0.178 0.000 1.079 99 L CA 2.392 57.286 54.840 0.089 0.000 0.758 99 L CB -0.591 41.570 42.059 0.170 0.000 0.891 99 L HN 0.614 nan 8.230 nan 0.000 0.433 100 W N 1.058 122.388 121.300 0.050 0.000 2.381 100 W HA -0.169 4.491 4.660 0.001 0.000 0.321 100 W C 2.629 179.150 176.519 0.003 0.000 1.196 100 W CA 1.203 58.580 57.345 0.054 0.000 1.304 100 W CB -0.234 29.261 29.460 0.059 0.000 1.166 100 W HN -0.179 nan 8.180 nan 0.000 0.473 101 K N 0.544 120.835 120.400 -0.181 0.000 2.015 101 K HA -0.263 4.058 4.320 0.001 0.000 0.216 101 K C 2.022 178.441 176.600 -0.301 0.000 1.052 101 K CA 2.010 58.064 56.287 -0.389 0.000 0.937 101 K CB -1.607 30.799 32.500 -0.157 0.000 0.719 101 K HN 0.333 nan 8.250 nan 0.000 0.446 102 L N 1.321 122.444 121.223 -0.167 0.000 1.997 102 L HA -0.216 4.124 4.340 0.001 0.000 0.216 102 L C 2.362 179.147 176.870 -0.141 0.000 1.074 102 L CA 1.630 56.390 54.840 -0.133 0.000 0.763 102 L CB -0.965 41.041 42.059 -0.089 0.000 0.890 102 L HN 0.224 nan 8.230 nan 0.000 0.434 103 L N -0.525 120.617 121.223 -0.135 0.000 2.012 103 L HA -0.237 4.104 4.340 0.001 0.000 0.210 103 L C 2.538 179.316 176.870 -0.154 0.000 1.073 103 L CA 1.965 56.736 54.840 -0.115 0.000 0.748 103 L CB -0.609 41.394 42.059 -0.093 0.000 0.891 103 L HN 0.278 nan 8.230 nan 0.000 0.431 104 K N -1.316 118.898 120.400 -0.311 0.000 2.062 104 K HA -0.073 4.247 4.320 0.001 0.000 0.205 104 K C 1.808 178.278 176.600 -0.216 0.000 1.051 104 K CA 1.469 57.568 56.287 -0.312 0.000 0.941 104 K CB -0.078 32.072 32.500 -0.583 0.000 0.719 104 K HN 0.261 nan 8.250 nan 0.000 0.440 105 V N 1.164 120.942 119.914 -0.227 0.000 2.284 105 V HA -0.095 4.025 4.120 0.001 0.000 0.236 105 V C 1.130 177.173 176.094 -0.085 0.000 1.044 105 V CA 0.692 62.904 62.300 -0.146 0.000 1.019 105 V CB -0.124 31.610 31.823 -0.148 0.000 0.657 105 V HN -0.046 nan 8.190 nan 0.000 0.465 106 V N 3.070 122.933 119.914 -0.086 0.000 2.416 106 V HA 0.025 4.145 4.120 0.001 0.000 0.260 106 V C 0.561 176.643 176.094 -0.020 0.000 1.018 106 V CA 0.398 62.662 62.300 -0.060 0.000 1.120 106 V CB -1.305 30.464 31.823 -0.091 0.000 1.081 106 V HN 0.419 nan 8.190 nan 0.000 0.474 107 K N 3.256 123.670 120.400 0.023 0.000 2.488 107 K HA 0.421 4.741 4.320 0.001 0.000 0.255 107 K C 0.217 176.903 176.600 0.143 0.000 1.036 107 K CA -0.780 55.566 56.287 0.098 0.000 0.990 107 K CB 0.619 33.181 32.500 0.105 0.000 1.304 107 K HN 0.392 nan 8.250 nan 0.000 0.505 108 F N 0.678 120.672 119.950 0.074 0.000 2.646 108 F HA -0.055 4.472 4.527 0.000 0.000 0.363 108 F C 1.484 177.305 175.800 0.034 0.000 1.143 108 F CA 2.096 60.144 58.000 0.081 0.000 1.356 108 F CB 0.170 39.193 39.000 0.039 0.000 1.055 108 F HN 0.820 nan 8.300 nan 0.000 0.606 109 G N 2.725 111.301 108.800 -0.373 0.000 2.284 109 G HA2 -0.341 3.620 3.960 0.001 0.000 0.268 109 G HA3 -0.341 3.620 3.960 0.001 0.000 0.268 109 G C 0.307 175.217 174.900 0.016 0.000 0.980 109 G CA 0.747 45.738 45.100 -0.182 0.000 0.631 109 G HN 0.694 nan 8.290 nan 0.000 0.548 110 E N -0.656 119.567 120.200 0.038 0.000 2.359 110 E HA 0.667 5.018 4.350 0.001 0.000 0.255 110 E C 0.323 176.937 176.600 0.024 0.000 1.191 110 E CA -0.205 56.229 56.400 0.056 0.000 0.952 110 E CB 1.952 31.662 29.700 0.018 0.000 1.152 110 E HN 0.956 nan 8.360 nan 0.000 0.496 111 V N -1.891 117.999 119.914 -0.040 0.000 3.216 111 V HA 0.722 4.843 4.120 0.001 0.000 0.302 111 V C -1.077 174.943 176.094 -0.123 0.000 1.286 111 V CA -0.910 61.315 62.300 -0.126 0.000 1.048 111 V CB 1.764 33.457 31.823 -0.217 0.000 1.081 111 V HN 0.754 nan 8.190 nan 0.000 0.442 112 I N 1.621 122.097 120.570 -0.157 0.000 3.006 112 I HA 0.766 4.936 4.170 0.001 0.000 0.306 112 I C -0.141 175.868 176.117 -0.181 0.000 1.250 112 I CA -0.157 61.061 61.300 -0.137 0.000 0.996 112 I CB 2.536 40.464 38.000 -0.120 0.000 1.261 112 I HN 1.212 nan 8.210 nan 0.000 0.442 113 S N 3.733 119.355 115.700 -0.130 0.000 2.616 113 S HA 0.348 4.819 4.470 0.001 0.000 0.277 113 S C 0.759 175.297 174.600 -0.103 0.000 1.234 113 S CA -0.277 57.844 58.200 -0.130 0.000 1.028 113 S CB 1.091 64.274 63.200 -0.028 0.000 0.988 113 S HN 0.620 nan 8.310 nan 0.000 0.522 114 Y N 1.113 121.409 120.300 -0.006 0.000 2.030 114 Y HA -0.261 4.289 4.550 0.000 0.000 0.272 114 Y C 2.960 178.872 175.900 0.021 0.000 1.185 114 Y CA 2.421 60.526 58.100 0.009 0.000 1.120 114 Y CB -0.735 37.736 38.460 0.018 0.000 0.955 114 Y HN 0.851 nan 8.280 nan 0.000 0.495 115 Q N 0.125 120.042 119.800 0.195 0.000 2.181 115 Q HA -0.267 4.074 4.340 0.001 0.000 0.205 115 Q C 2.037 178.083 176.000 0.076 0.000 0.980 115 Q CA 1.745 57.620 55.803 0.121 0.000 0.862 115 Q CB -0.127 28.665 28.738 0.090 0.000 0.905 115 Q HN 0.631 nan 8.270 nan 0.000 0.429 116 Q N -0.091 119.735 119.800 0.043 0.000 2.084 116 Q HA -0.178 4.163 4.340 0.001 0.000 0.202 116 Q C 2.184 178.190 176.000 0.011 0.000 0.978 116 Q CA 1.273 57.085 55.803 0.014 0.000 0.844 116 Q CB -0.116 28.613 28.738 -0.015 0.000 0.898 116 Q HN 0.336 nan 8.270 nan 0.000 0.426 117 L N 0.806 122.031 121.223 0.003 0.000 2.056 117 L HA -0.104 4.236 4.340 0.001 0.000 0.207 117 L C 2.179 179.065 176.870 0.026 0.000 1.078 117 L CA 1.980 56.813 54.840 -0.011 0.000 0.749 117 L CB -0.949 41.091 42.059 -0.032 0.000 0.901 117 L HN 0.122 nan 8.230 nan 0.000 0.433 118 A N -0.135 122.737 122.820 0.086 0.000 1.859 118 A HA -0.262 4.058 4.320 0.001 0.000 0.218 118 A C 2.484 180.149 177.584 0.134 0.000 1.209 118 A CA 2.730 54.861 52.037 0.158 0.000 0.639 118 A CB -1.494 17.620 19.000 0.191 0.000 0.835 118 A HN 0.604 nan 8.150 nan 0.000 0.450 119 A N -0.847 122.029 122.820 0.093 0.000 1.865 119 A HA -0.104 4.216 4.320 0.001 0.000 0.217 119 A C 2.149 179.769 177.584 0.060 0.000 1.191 119 A CA 1.923 54.004 52.037 0.074 0.000 0.623 119 A CB -0.824 18.206 19.000 0.050 0.000 0.826 119 A HN 0.870 nan 8.150 nan 0.000 0.444 120 L N -0.327 120.917 121.223 0.035 0.000 2.137 120 L HA -0.191 4.150 4.340 0.001 0.000 0.213 120 L C 2.514 179.396 176.870 0.019 0.000 1.085 120 L CA 2.257 57.104 54.840 0.011 0.000 0.760 120 L CB -0.508 41.539 42.059 -0.019 0.000 0.893 120 L HN 0.371 nan 8.230 nan 0.000 0.434 121 A N -2.291 120.548 122.820 0.031 0.000 2.072 121 A HA 0.429 4.749 4.320 0.001 0.000 0.216 121 A C 1.914 179.557 177.584 0.098 0.000 1.156 121 A CA 1.098 53.155 52.037 0.034 0.000 0.701 121 A CB -0.319 18.645 19.000 -0.061 0.000 0.816 121 A HN 0.669 nan 8.150 nan 0.000 0.458 122 G N -0.982 107.887 108.800 0.115 0.000 3.638 122 G HA2 -0.177 3.784 3.960 0.001 0.000 0.196 122 G HA3 -0.177 3.784 3.960 0.001 0.000 0.196 122 G C 0.037 175.017 174.900 0.134 0.000 1.315 122 G CA 0.077 45.250 45.100 0.122 0.000 0.944 122 G HN 0.444 nan 8.290 nan 0.000 0.434 123 N N 2.682 121.507 118.700 0.208 0.000 2.437 123 N HA 0.393 5.134 4.740 0.001 0.000 0.243 123 N C -0.938 174.658 175.510 0.144 0.000 1.041 123 N CA -1.607 51.541 53.050 0.163 0.000 0.940 123 N CB 2.274 40.854 38.487 0.154 0.000 1.133 123 N HN 0.198 nan 8.380 nan 0.000 0.506 124 P HA -0.056 nan 4.420 nan 0.000 0.222 124 P C 0.160 177.495 177.300 0.059 0.000 1.153 124 P CA 1.076 64.219 63.100 0.070 0.000 0.798 124 P CB 0.487 32.215 31.700 0.048 0.000 0.796 125 K N -0.210 120.213 120.400 0.037 0.000 2.417 125 K HA 0.287 4.608 4.320 0.001 0.000 0.196 125 K C 1.325 177.927 176.600 0.003 0.000 1.023 125 K CA 0.103 56.399 56.287 0.014 0.000 1.122 125 K CB 0.200 32.696 32.500 -0.007 0.000 0.850 125 K HN -0.006 nan 8.250 nan 0.000 0.521 126 A N 0.944 123.784 122.820 0.033 0.000 2.640 126 A HA 0.388 4.708 4.320 0.001 0.000 0.282 126 A C 1.685 179.353 177.584 0.141 0.000 1.357 126 A CA 0.078 52.128 52.037 0.021 0.000 0.946 126 A CB -0.309 18.652 19.000 -0.064 0.000 1.065 126 A HN 0.248 nan 8.150 nan 0.000 0.541 127 A N 0.622 123.503 122.820 0.102 0.000 1.908 127 A HA -0.197 4.123 4.320 0.001 0.000 0.218 127 A C 2.167 179.797 177.584 0.077 0.000 1.181 127 A CA 1.772 53.883 52.037 0.122 0.000 0.627 127 A CB -0.364 18.690 19.000 0.090 0.000 0.818 127 A HN 0.569 nan 8.150 nan 0.000 0.445 128 R N -0.816 119.688 120.500 0.007 0.000 2.115 128 R HA 0.030 4.371 4.340 0.001 0.000 0.226 128 R C 2.324 178.615 176.300 -0.015 0.000 1.100 128 R CA 1.074 57.136 56.100 -0.063 0.000 0.980 128 R CB -0.322 29.938 30.300 -0.067 0.000 0.875 128 R HN 0.470 nan 8.270 nan 0.000 0.445 129 A N 0.272 123.122 122.820 0.049 0.000 1.902 129 A HA -0.121 4.200 4.320 0.001 0.000 0.217 129 A C 2.166 179.918 177.584 0.279 0.000 1.181 129 A CA 1.570 53.681 52.037 0.124 0.000 0.623 129 A CB -0.596 18.411 19.000 0.011 0.000 0.818 129 A HN 0.196 nan 8.150 nan 0.000 0.443 130 V N 0.113 120.228 119.914 0.334 0.000 2.380 130 V HA -0.247 3.874 4.120 0.001 0.000 0.251 130 V C 2.756 178.985 176.094 0.225 0.000 1.063 130 V CA 1.958 64.420 62.300 0.270 0.000 1.055 130 V CB -1.544 30.444 31.823 0.275 0.000 0.657 130 V HN 0.633 nan 8.190 nan 0.000 0.455 131 G N -0.003 108.856 108.800 0.099 0.000 2.422 131 G HA2 -0.144 3.817 3.960 0.001 0.000 0.218 131 G HA3 -0.144 3.817 3.960 0.001 0.000 0.218 131 G C 1.600 176.526 174.900 0.042 0.000 1.146 131 G CA 0.928 45.999 45.100 -0.048 0.000 0.769 131 G HN 0.586 nan 8.290 nan 0.000 0.547 132 G N 1.165 109.992 108.800 0.044 0.000 2.421 132 G HA2 0.043 4.004 3.960 0.001 0.000 0.216 132 G HA3 0.043 4.004 3.960 0.001 0.000 0.216 132 G C 2.094 177.036 174.900 0.069 0.000 1.171 132 G CA 1.515 46.645 45.100 0.051 0.000 0.775 132 G HN 0.637 nan 8.290 nan 0.000 0.543 133 A N 0.505 123.383 122.820 0.097 0.000 1.948 133 A HA -0.111 4.210 4.320 0.001 0.000 0.220 133 A C 2.431 180.039 177.584 0.040 0.000 1.177 133 A CA 2.219 54.286 52.037 0.051 0.000 0.636 133 A CB -0.341 18.663 19.000 0.007 0.000 0.815 133 A HN 0.323 nan 8.150 nan 0.000 0.449 134 M N -1.197 118.454 119.600 0.085 0.000 2.132 134 M HA -0.053 4.428 4.480 0.001 0.000 0.263 134 M C 2.202 178.544 176.300 0.070 0.000 1.065 134 M CA 1.516 56.873 55.300 0.094 0.000 1.122 134 M CB -1.210 31.503 32.600 0.187 0.000 1.365 134 M HN 0.543 nan 8.290 nan 0.000 0.411 135 R N 0.025 120.563 120.500 0.065 0.000 2.096 135 R HA -0.094 4.246 4.340 0.001 0.000 0.235 135 R C 2.025 178.341 176.300 0.026 0.000 1.127 135 R CA 1.552 57.679 56.100 0.045 0.000 0.968 135 R CB -0.388 29.934 30.300 0.035 0.000 0.861 135 R HN 0.451 nan 8.270 nan 0.000 0.440 136 G N 0.456 109.267 108.800 0.018 0.000 2.650 136 G HA2 -0.198 3.762 3.960 0.001 0.000 0.214 136 G HA3 -0.198 3.762 3.960 0.001 0.000 0.214 136 G C 0.402 175.275 174.900 -0.045 0.000 1.136 136 G CA -0.290 44.806 45.100 -0.008 0.000 0.789 136 G HN 0.289 nan 8.290 nan 0.000 0.536 137 N N 1.563 120.249 118.700 -0.024 0.000 2.411 137 N HA 0.055 4.796 4.740 0.001 0.000 0.265 137 N C -0.819 174.657 175.510 -0.056 0.000 1.266 137 N CA -1.457 51.576 53.050 -0.029 0.000 0.889 137 N CB 1.513 40.006 38.487 0.010 0.000 1.069 137 N HN 0.033 nan 8.380 nan 0.000 0.476 138 P HA 0.008 nan 4.420 nan 0.000 0.239 138 P C -0.275 176.998 177.300 -0.046 0.000 1.188 138 P CA 0.463 63.480 63.100 -0.138 0.000 0.794 138 P CB 0.297 31.719 31.700 -0.464 0.000 0.937 139 V N -2.944 116.946 119.914 -0.039 0.000 2.313 139 V HA 0.495 4.615 4.120 0.001 0.000 0.262 139 V C -3.122 172.925 176.094 -0.078 0.000 1.011 139 V CA -2.958 59.301 62.300 -0.069 0.000 0.858 139 V CB 0.690 32.440 31.823 -0.123 0.000 1.104 139 V HN -0.174 nan 8.190 nan 0.000 0.456 140 P HA 0.520 nan 4.420 nan 0.000 0.274 140 P C 1.161 178.403 177.300 -0.097 0.000 1.256 140 P CA 0.070 63.145 63.100 -0.042 0.000 0.795 140 P CB 0.848 32.533 31.700 -0.024 0.000 1.038 141 I N -3.356 117.161 120.570 -0.088 0.000 4.300 141 I HA -0.370 3.800 4.170 0.001 0.000 0.079 141 I C 1.437 177.455 176.117 -0.165 0.000 0.562 141 I CA 1.202 62.375 61.300 -0.211 0.000 1.126 141 I CB -1.468 36.344 38.000 -0.314 0.000 1.002 141 I HN 0.296 nan 8.210 nan 0.000 0.174 142 L N 1.510 122.566 121.223 -0.279 0.000 2.023 142 L HA 0.211 4.551 4.340 0.001 0.000 0.205 142 L C 1.148 177.827 176.870 -0.318 0.000 1.073 142 L CA 2.050 56.528 54.840 -0.604 0.000 0.745 142 L CB -0.075 41.594 42.059 -0.650 0.000 0.900 142 L HN 0.248 nan 8.230 nan 0.000 0.435 143 I N 2.953 123.417 120.570 -0.178 0.000 2.282 143 I HA 0.193 4.364 4.170 0.001 0.000 0.290 143 I C -1.899 174.221 176.117 0.005 0.000 1.090 143 I CA -1.731 59.522 61.300 -0.078 0.000 1.231 143 I CB 0.859 38.836 38.000 -0.039 0.000 1.434 143 I HN 0.139 nan 8.210 nan 0.000 0.487 144 P HA -0.073 nan 4.420 nan 0.000 0.238 144 P C 0.880 178.141 177.300 -0.064 0.000 1.434 144 P CA 0.061 63.175 63.100 0.022 0.000 1.292 144 P CB -0.400 31.221 31.700 -0.132 0.000 1.804 145 C N 0.304 119.652 119.300 0.080 0.000 2.626 145 C HA 0.106 4.567 4.460 0.001 0.000 0.266 145 C C 2.214 177.228 174.990 0.040 0.000 1.317 145 C CA -0.248 58.785 59.018 0.025 0.000 1.716 145 C CB -2.008 25.767 27.740 0.057 0.000 1.819 145 C HN 0.532 nan 8.230 nan 0.000 0.578 146 H N 1.068 120.131 119.070 -0.012 0.000 2.497 146 H HA 0.155 4.711 4.556 0.001 0.000 0.282 146 H C 1.600 176.911 175.328 -0.028 0.000 1.003 146 H CA 0.497 56.547 56.048 0.003 0.000 1.307 146 H CB -0.584 29.207 29.762 0.049 0.000 1.437 146 H HN 0.430 nan 8.280 nan 0.000 0.544 147 R N 1.212 121.385 120.500 -0.545 0.000 2.328 147 R HA 0.161 4.501 4.340 0.001 0.000 0.200 147 R C -0.151 175.984 176.300 -0.275 0.000 0.983 147 R CA 0.005 55.868 56.100 -0.394 0.000 1.062 147 R CB 0.399 30.446 30.300 -0.423 0.000 0.956 147 R HN 0.041 nan 8.270 nan 0.000 0.479 148 V N 2.348 122.095 119.914 -0.278 0.000 2.328 148 V HA 0.212 4.332 4.120 0.001 0.000 0.278 148 V C 0.330 176.112 176.094 -0.520 0.000 1.021 148 V CA -0.650 61.407 62.300 -0.404 0.000 0.838 148 V CB 1.174 32.726 31.823 -0.451 0.000 0.999 148 V HN -0.055 nan 8.190 nan 0.000 0.447 149 V N 1.943 121.589 119.914 -0.447 0.000 3.229 149 V HA 0.639 4.759 4.120 0.001 0.000 0.310 149 V C 0.241 176.202 176.094 -0.223 0.000 1.206 149 V CA -1.006 61.115 62.300 -0.298 0.000 1.051 149 V CB 1.577 33.298 31.823 -0.170 0.000 1.183 149 V HN 0.696 nan 8.190 nan 0.000 0.466 150 C N 1.600 120.909 119.300 0.014 0.000 2.605 150 C HA 0.386 4.846 4.460 0.001 0.000 0.404 150 C C 2.162 177.182 174.990 0.050 0.000 1.284 150 C CA 0.504 59.603 59.018 0.135 0.000 2.199 150 C CB 0.777 28.598 27.740 0.135 0.000 2.647 150 C HN 1.149 nan 8.230 nan 0.000 0.604 151 S N 0.681 116.424 115.700 0.071 0.000 2.653 151 S HA -0.080 4.390 4.470 0.001 0.000 0.233 151 S C 1.101 175.713 174.600 0.020 0.000 0.970 151 S CA 0.835 59.055 58.200 0.032 0.000 0.947 151 S CB -0.441 62.784 63.200 0.042 0.000 0.771 151 S HN 0.929 nan 8.310 nan 0.000 0.538 152 S N -0.988 114.726 115.700 0.024 0.000 2.554 152 S HA 0.562 5.032 4.470 0.001 0.000 0.226 152 S C 1.577 176.178 174.600 0.003 0.000 0.980 152 S CA 0.198 58.407 58.200 0.015 0.000 0.939 152 S CB -0.185 63.029 63.200 0.024 0.000 0.832 152 S HN 1.190 nan 8.310 nan 0.000 0.486 153 G N 1.599 110.393 108.800 -0.010 0.000 2.347 153 G HA2 -0.272 3.688 3.960 0.001 0.000 0.247 153 G HA3 -0.272 3.688 3.960 0.001 0.000 0.247 153 G C 0.575 175.458 174.900 -0.028 0.000 1.037 153 G CA 0.035 45.116 45.100 -0.032 0.000 0.622 153 G HN 1.449 nan 8.290 nan 0.000 0.521 154 A N 0.053 122.872 122.820 -0.002 0.000 2.577 154 A HA 0.503 4.823 4.320 0.001 0.000 0.233 154 A C 1.098 178.688 177.584 0.009 0.000 1.076 154 A CA 1.006 53.050 52.037 0.011 0.000 0.767 154 A CB 0.288 19.306 19.000 0.030 0.000 1.017 154 A HN 1.330 nan 8.150 nan 0.000 0.511 162 L N 1.401 122.655 121.223 0.052 0.000 2.127 162 L HA 0.187 4.527 4.340 0.001 0.000 0.211 162 L C 2.745 179.665 176.870 0.083 0.000 1.089 162 L CA 2.956 57.836 54.840 0.067 0.000 0.757 162 L CB -0.445 41.649 42.059 0.059 0.000 0.899 162 L HN 0.337 nan 8.230 nan 0.000 0.434 163 A N -0.970 121.897 122.820 0.077 0.000 1.873 163 A HA -0.234 4.086 4.320 0.001 0.000 0.218 163 A C 2.282 179.955 177.584 0.149 0.000 1.193 163 A CA 2.507 54.606 52.037 0.103 0.000 0.629 163 A CB -1.257 17.789 19.000 0.077 0.000 0.826 163 A HN 0.302 nan 8.150 nan 0.000 0.447 164 V N 0.209 120.186 119.914 0.105 0.000 2.332 164 V HA -0.303 3.817 4.120 0.001 0.000 0.248 164 V C 2.548 178.747 176.094 0.175 0.000 1.055 164 V CA 2.502 64.869 62.300 0.112 0.000 1.038 164 V CB -0.745 31.088 31.823 0.016 0.000 0.651 164 V HN 0.713 nan 8.190 nan 0.000 0.450 165 K N 0.165 120.649 120.400 0.140 0.000 2.032 165 K HA -0.246 4.074 4.320 0.001 0.000 0.209 165 K C 2.130 178.851 176.600 0.202 0.000 1.048 165 K CA 2.066 58.452 56.287 0.165 0.000 0.927 165 K CB -0.180 32.405 32.500 0.140 0.000 0.712 165 K HN 0.593 nan 8.250 nan 0.000 0.441 166 E N -0.779 119.529 120.200 0.180 0.000 2.153 166 E HA -0.225 4.125 4.350 0.001 0.000 0.194 166 E C 1.706 178.432 176.600 0.210 0.000 0.988 166 E CA 1.242 57.742 56.400 0.166 0.000 0.811 166 E CB -0.191 29.585 29.700 0.127 0.000 0.746 166 E HN 0.505 nan 8.360 nan 0.000 0.466 167 W N 1.356 122.698 121.300 0.070 0.000 2.388 167 W HA -0.084 4.576 4.660 0.001 0.000 0.294 167 W C 1.752 178.344 176.519 0.122 0.000 1.212 167 W CA 0.898 58.289 57.345 0.076 0.000 1.271 167 W CB 0.024 29.510 29.460 0.043 0.000 1.126 167 W HN -0.054 nan 8.180 nan 0.000 0.535 168 L N 0.082 121.654 121.223 0.583 0.000 2.056 168 L HA -0.233 4.108 4.340 0.001 0.000 0.207 168 L C 2.425 179.492 176.870 0.328 0.000 1.078 168 L CA 1.119 56.252 54.840 0.487 0.000 0.749 168 L CB -0.981 41.134 42.059 0.093 0.000 0.901 168 L HN 0.067 nan 8.230 nan 0.000 0.433 169 L N -0.468 120.925 121.223 0.283 0.000 2.046 169 L HA -0.192 4.149 4.340 0.001 0.000 0.208 169 L C 2.873 179.798 176.870 0.093 0.000 1.077 169 L CA 1.130 56.116 54.840 0.244 0.000 0.747 169 L CB -0.677 41.522 42.059 0.233 0.000 0.896 169 L HN 0.239 nan 8.230 nan 0.000 0.432 170 A N -0.407 122.417 122.820 0.007 0.000 1.877 170 A HA -0.311 4.010 4.320 0.001 0.000 0.216 170 A C 2.111 179.565 177.584 -0.218 0.000 1.186 170 A CA 1.947 53.910 52.037 -0.123 0.000 0.620 170 A CB -0.935 17.943 19.000 -0.203 0.000 0.822 170 A HN 0.557 nan 8.150 nan 0.000 0.443 171 H N -0.000 118.826 119.070 -0.406 0.000 2.489 171 H HA -0.031 4.526 4.556 0.001 0.000 0.295 171 H C 1.048 176.282 175.328 -0.157 0.000 1.082 171 H CA 1.751 57.567 56.048 -0.387 0.000 1.295 171 H CB -0.013 29.506 29.762 -0.405 0.000 1.380 171 H HN 0.571 nan 8.280 nan 0.000 0.548 172 E N -0.574 119.505 120.200 -0.200 0.000 2.423 172 E HA 0.165 4.515 4.350 0.001 0.000 0.198 172 E C 0.594 176.953 176.600 -0.402 0.000 1.038 172 E CA 0.167 56.330 56.400 -0.395 0.000 1.011 172 E CB 0.444 29.784 29.700 -0.599 0.000 1.118 172 E HN 0.660 nan 8.360 nan 0.000 0.451 173 G N 2.263 110.885 108.800 -0.296 0.000 2.249 173 G HA2 -0.260 3.701 3.960 0.001 0.000 0.273 173 G HA3 -0.260 3.701 3.960 0.001 0.000 0.273 173 G C -0.013 174.700 174.900 -0.312 0.000 1.036 173 G CA 0.179 45.113 45.100 -0.277 0.000 0.824 173 G HN 0.396 nan 8.290 nan 0.000 0.504 174 H N -0.159 118.873 119.070 -0.063 0.000 2.482 174 H HA 0.423 4.979 4.556 0.000 0.000 0.344 174 H C 1.454 176.759 175.328 -0.037 0.000 1.151 174 H CA -0.342 55.680 56.048 -0.044 0.000 1.300 174 H CB 0.840 30.580 29.762 -0.036 0.000 1.494 174 H HN 0.352 nan 8.280 nan 0.000 0.542 175 R N 0.752 121.332 120.500 0.132 0.000 2.828 175 R HA 0.222 4.563 4.340 0.001 0.000 0.270 175 R C 0.795 177.124 176.300 0.049 0.000 1.244 175 R CA -0.434 55.700 56.100 0.058 0.000 1.143 175 R CB 0.446 30.772 30.300 0.043 0.000 1.128 175 R HN 0.358 nan 8.270 nan 0.000 0.587 176 L N -0.587 120.652 121.223 0.028 0.000 2.812 176 L HA 0.355 4.696 4.340 0.001 0.000 0.172 176 L C 1.190 178.070 176.870 0.017 0.000 1.892 176 L CA -0.197 54.657 54.840 0.024 0.000 2.525 176 L CB -0.609 41.460 42.059 0.018 0.000 2.930 176 L HN 0.836 nan 8.230 nan 0.000 0.625 177 G N 0.000 108.809 108.800 0.015 0.000 5.446 177 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 177 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 177 G CA 0.000 45.106 45.100 0.010 0.000 0.502 177 G HN 0.000 nan 8.290 nan 0.000 0.925