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 3e0b_1_B DATA FIRST_RESID -3 DATA SEQUENCE HHHHMRVSFM VAMDENRVIG KDNNLPWRLP SELQYVKKTT MGHPLIMGRK DATA SEQUENCE NYEAIGRPLP GRRNIIVTRN EGYHVEGCEV AHSVEEVFEL CKNEEEIFIF DATA SEQUENCE GGAQIYDLFL PYVDKLYITK IHHAFEGDTF FPEMDMTNWK EVFVEKGLTD DATA SEQUENCE EKNPYTYYYH VYEKQQ 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 -3 H HA 0.000 nan 4.556 nan 0.000 0.296 -3 H C 0.000 175.350 175.328 0.037 0.000 0.993 -3 H CA 0.000 56.055 56.048 0.012 0.000 1.023 -3 H CB 0.000 29.762 29.762 -0.001 0.000 1.292 -2 H N 2.247 121.383 119.070 0.109 0.000 2.629 -2 H HA 0.103 4.661 4.556 0.002 0.000 0.357 -2 H C 0.337 175.592 175.328 -0.122 0.000 1.121 -2 H CA 0.336 56.373 56.048 -0.018 0.000 1.406 -2 H CB 0.705 30.447 29.762 -0.032 0.000 1.456 -2 H HN 0.477 nan 8.280 nan 0.000 0.579 -1 H N 1.760 120.833 119.070 0.005 0.000 2.499 -1 H HA 0.200 4.756 4.556 0.002 0.000 0.340 -1 H C -0.061 175.178 175.328 -0.149 0.000 1.148 -1 H CA -0.716 55.144 56.048 -0.315 0.000 1.215 -1 H CB 1.223 30.543 29.762 -0.737 0.000 1.529 -1 H HN 0.632 nan 8.280 nan 0.000 0.510 0 H N 2.004 121.038 119.070 -0.060 0.000 2.592 0 H HA 0.050 4.607 4.556 0.002 0.000 0.265 0 H C 1.197 176.502 175.328 -0.038 0.000 0.955 0 H CA 0.020 56.013 56.048 -0.092 0.000 1.175 0 H CB 0.369 30.100 29.762 -0.051 0.000 1.433 0 H HN 0.561 nan 8.280 nan 0.000 0.537 1 M N 0.531 120.208 119.600 0.127 0.000 2.291 1 M HA 0.288 4.769 4.480 0.002 0.000 0.324 1 M C 0.324 176.698 176.300 0.124 0.000 1.148 1 M CA -0.685 54.681 55.300 0.110 0.000 1.104 1 M CB 1.195 33.853 32.600 0.097 0.000 1.483 1 M HN -0.044 nan 8.290 nan 0.000 0.467 2 R N 1.721 122.271 120.500 0.084 0.000 2.267 2 R HA 0.502 4.843 4.340 0.002 0.000 0.319 2 R C -1.584 174.760 176.300 0.073 0.000 1.067 2 R CA -0.407 55.739 56.100 0.078 0.000 0.936 2 R CB 0.465 30.792 30.300 0.044 0.000 1.006 2 R HN 0.665 nan 8.270 nan 0.000 0.452 3 V N 4.739 124.743 119.914 0.150 0.000 2.334 3 V HA 0.227 4.348 4.120 0.002 0.000 0.267 3 V C -0.380 175.841 176.094 0.212 0.000 1.040 3 V CA -0.285 62.132 62.300 0.195 0.000 0.866 3 V CB 1.128 33.145 31.823 0.324 0.000 1.019 3 V HN 0.803 nan 8.190 nan 0.000 0.468 4 S N 5.087 120.874 115.700 0.145 0.000 2.472 4 S HA 0.695 5.166 4.470 0.002 0.000 0.303 4 S C -0.655 174.303 174.600 0.597 0.000 1.099 4 S CA -0.419 57.950 58.200 0.283 0.000 1.077 4 S CB 1.119 64.346 63.200 0.045 0.000 1.031 4 S HN 0.420 nan 8.310 nan 0.000 0.487 5 F N 2.684 122.893 119.950 0.431 0.000 2.404 5 F HA 0.534 5.061 4.527 0.001 0.000 0.345 5 F C 0.180 176.276 175.800 0.493 0.000 1.110 5 F CA -1.472 56.797 58.000 0.449 0.000 1.130 5 F CB 1.291 40.510 39.000 0.365 0.000 1.129 5 F HN 0.377 nan 8.300 nan 0.000 0.500 6 M N 6.022 125.985 119.600 0.606 0.000 2.078 6 M HA 0.649 5.130 4.480 0.002 0.000 0.320 6 M C -1.798 174.638 176.300 0.227 0.000 0.969 6 M CA -0.581 54.984 55.300 0.441 0.000 0.929 6 M CB 1.082 33.946 32.600 0.440 0.000 1.504 6 M HN 0.328 nan 8.290 nan 0.000 0.419 7 V N 3.721 123.698 119.914 0.105 0.000 3.178 7 V HA 0.987 5.108 4.120 0.002 0.000 0.302 7 V C -2.004 174.073 176.094 -0.028 0.000 1.262 7 V CA -0.193 62.071 62.300 -0.060 0.000 1.030 7 V CB 2.398 33.927 31.823 -0.491 0.000 1.074 7 V HN 1.067 nan 8.190 nan 0.000 0.438 8 A N 6.561 129.389 122.820 0.013 0.000 2.359 8 A HA 0.964 5.285 4.320 0.002 0.000 0.303 8 A C -0.684 176.945 177.584 0.076 0.000 1.066 8 A CA -0.367 51.691 52.037 0.036 0.000 0.730 8 A CB 1.439 20.505 19.000 0.110 0.000 1.211 8 A HN 1.559 nan 8.150 nan 0.000 0.439 9 M N 1.177 120.744 119.600 -0.055 0.000 2.667 9 M HA 0.783 5.264 4.480 0.002 0.000 0.286 9 M C -1.145 175.124 176.300 -0.051 0.000 1.270 9 M CA -0.839 54.486 55.300 0.042 0.000 0.826 9 M CB 1.835 34.463 32.600 0.047 0.000 1.743 9 M HN 0.586 nan 8.290 nan 0.000 0.460 10 D N 0.056 120.512 120.400 0.094 0.000 2.549 10 D HA 0.272 4.913 4.640 0.002 0.000 0.270 10 D C 0.365 176.739 176.300 0.123 0.000 1.181 10 D CA -0.267 53.817 54.000 0.140 0.000 1.070 10 D CB 0.442 41.489 40.800 0.412 0.000 1.154 10 D HN 0.828 nan 8.370 nan 0.000 0.602 11 E N -0.752 119.508 120.200 0.100 0.000 2.187 11 E HA -0.221 4.130 4.350 0.002 0.000 0.199 11 E C 0.513 177.151 176.600 0.064 0.000 1.004 11 E CA 1.380 57.798 56.400 0.031 0.000 0.813 11 E CB -0.445 29.243 29.700 -0.020 0.000 0.736 11 E HN 0.478 nan 8.360 nan 0.000 0.468 12 N N -0.235 118.545 118.700 0.134 0.000 2.273 12 N HA 0.201 4.942 4.740 0.002 0.000 0.231 12 N C -0.538 175.152 175.510 0.300 0.000 1.134 12 N CA -0.163 52.999 53.050 0.186 0.000 0.856 12 N CB 0.602 39.224 38.487 0.226 0.000 1.068 12 N HN 0.005 nan 8.380 nan 0.000 0.510 13 R N -1.210 119.444 120.500 0.255 0.000 3.963 13 R HA -0.135 4.206 4.340 0.002 0.000 0.394 13 R C -0.688 175.811 176.300 0.332 0.000 1.131 13 R CA 0.223 56.517 56.100 0.323 0.000 1.059 13 R CB -2.192 28.326 30.300 0.364 0.000 1.614 13 R HN 0.042 nan 8.270 nan 0.000 0.546 14 V N 2.391 122.432 119.914 0.212 0.000 2.585 14 V HA 0.008 4.130 4.120 0.002 0.000 0.296 14 V C 1.772 177.910 176.094 0.072 0.000 1.035 14 V CA 1.247 63.499 62.300 -0.081 0.000 1.084 14 V CB 0.877 32.683 31.823 -0.028 0.000 0.953 14 V HN 0.356 nan 8.190 nan 0.000 0.483 15 I N 1.779 122.312 120.570 -0.061 0.000 4.403 15 I HA 0.673 4.844 4.170 0.002 0.000 0.331 15 I C 0.703 176.649 176.117 -0.285 0.000 1.327 15 I CA 0.188 61.484 61.300 -0.006 0.000 1.175 15 I CB 0.831 38.907 38.000 0.128 0.000 1.165 15 I HN 0.610 nan 8.210 nan 0.000 0.413 16 G N 1.389 109.997 108.800 -0.320 0.000 2.698 16 G HA2 0.519 4.480 3.960 0.002 0.000 0.293 16 G HA3 0.519 4.480 3.960 0.002 0.000 0.293 16 G C -2.097 172.626 174.900 -0.295 0.000 1.437 16 G CA -0.641 44.250 45.100 -0.349 0.000 0.852 16 G HN 0.090 nan 8.290 nan 0.000 0.499 17 K N 0.941 121.182 120.400 -0.264 0.000 2.513 17 K HA 0.418 4.739 4.320 0.002 0.000 0.251 17 K C -0.897 175.619 176.600 -0.140 0.000 0.939 17 K CA -0.564 55.618 56.287 -0.174 0.000 0.793 17 K CB 1.390 33.803 32.500 -0.145 0.000 1.241 17 K HN 0.464 nan 8.250 nan 0.000 0.431 18 D N 2.914 123.258 120.400 -0.093 0.000 2.686 18 D HA -0.217 4.424 4.640 0.002 0.000 0.235 18 D C -0.282 175.968 176.300 -0.084 0.000 1.160 18 D CA 1.447 55.404 54.000 -0.071 0.000 0.645 18 D CB -1.034 39.731 40.800 -0.057 0.000 1.039 18 D HN 0.922 nan 8.370 nan 0.000 0.423 19 N N -0.426 118.218 118.700 -0.094 0.000 2.747 19 N HA -0.228 4.513 4.740 0.002 0.000 0.249 19 N C -0.778 174.657 175.510 -0.124 0.000 1.107 19 N CA 1.417 54.410 53.050 -0.096 0.000 0.707 19 N CB -0.338 38.109 38.487 -0.067 0.000 1.054 19 N HN 0.601 nan 8.380 nan 0.000 0.555 20 N N -1.087 117.512 118.700 -0.168 0.000 3.039 20 N HA 0.432 5.173 4.740 0.002 0.000 0.257 20 N C -1.481 173.835 175.510 -0.324 0.000 1.497 20 N CA -0.550 52.376 53.050 -0.208 0.000 0.861 20 N CB 0.395 38.779 38.487 -0.173 0.000 1.479 20 N HN -0.016 nan 8.380 nan 0.000 0.547 21 L N 2.163 123.141 121.223 -0.409 0.000 2.349 21 L HA 0.434 4.775 4.340 0.002 0.000 0.275 21 L C -1.292 175.118 176.870 -0.767 0.000 1.115 21 L CA -1.406 53.002 54.840 -0.721 0.000 0.820 21 L CB 0.395 42.022 42.059 -0.719 0.000 1.135 21 L HN 0.520 nan 8.230 nan 0.000 0.445 22 P HA 0.034 nan 4.420 nan 0.000 0.245 22 P C -1.266 175.731 177.300 -0.505 0.000 1.206 22 P CA 0.311 63.006 63.100 -0.675 0.000 0.781 22 P CB 0.141 31.474 31.700 -0.611 0.000 0.994 23 W N -1.313 119.742 121.300 -0.409 0.000 3.032 23 W HA 0.644 5.305 4.660 0.002 0.000 0.341 23 W C -0.933 175.529 176.519 -0.096 0.000 1.202 23 W CA -1.396 55.803 57.345 -0.244 0.000 1.132 23 W CB 0.909 30.042 29.460 -0.545 0.000 1.465 23 W HN -0.487 nan 8.180 nan 0.000 0.576 24 R N 2.257 122.971 120.500 0.358 0.000 2.422 24 R HA 0.510 4.851 4.340 0.002 0.000 0.307 24 R C -1.873 174.561 176.300 0.222 0.000 1.004 24 R CA -0.705 55.526 56.100 0.218 0.000 0.882 24 R CB 0.839 31.204 30.300 0.108 0.000 1.164 24 R HN 0.597 nan 8.270 nan 0.000 0.489 25 L N 7.804 129.144 121.223 0.195 0.000 2.433 25 L HA 0.393 4.734 4.340 0.002 0.000 0.256 25 L C -1.938 174.975 176.870 0.072 0.000 1.063 25 L CA -2.375 52.498 54.840 0.056 0.000 0.922 25 L CB 1.583 43.544 42.059 -0.165 0.000 1.238 25 L HN 0.489 nan 8.230 nan 0.000 0.466 26 P HA -0.133 nan 4.420 nan 0.000 0.216 26 P C 1.757 179.125 177.300 0.113 0.000 1.150 26 P CA 1.021 64.172 63.100 0.084 0.000 0.837 26 P CB 0.528 32.267 31.700 0.065 0.000 0.786 27 S N -0.844 114.937 115.700 0.134 0.000 2.383 27 S HA -0.179 4.292 4.470 0.002 0.000 0.227 27 S C 2.030 176.804 174.600 0.289 0.000 1.026 27 S CA 1.049 59.367 58.200 0.197 0.000 0.981 27 S CB -0.775 62.560 63.200 0.225 0.000 0.818 27 S HN 0.035 nan 8.310 nan 0.000 0.472 28 E N 0.896 121.249 120.200 0.255 0.000 2.107 28 E HA -0.041 4.310 4.350 0.002 0.000 0.191 28 E C 2.066 178.851 176.600 0.310 0.000 0.982 28 E CA 0.549 57.152 56.400 0.338 0.000 0.809 28 E CB -0.383 29.346 29.700 0.049 0.000 0.756 28 E HN 0.534 nan 8.360 nan 0.000 0.459 29 L N 0.945 122.290 121.223 0.204 0.000 2.093 29 L HA -0.188 4.153 4.340 0.002 0.000 0.208 29 L C 2.761 179.722 176.870 0.152 0.000 1.085 29 L CA 1.485 56.428 54.840 0.171 0.000 0.755 29 L CB -0.247 41.886 42.059 0.123 0.000 0.904 29 L HN 0.230 nan 8.230 nan 0.000 0.435 30 Q N -0.976 118.916 119.800 0.153 0.000 2.119 30 Q HA -0.300 4.041 4.340 0.002 0.000 0.201 30 Q C 2.156 178.219 176.000 0.105 0.000 0.972 30 Q CA 1.930 57.800 55.803 0.111 0.000 0.847 30 Q CB -0.426 28.378 28.738 0.111 0.000 0.903 30 Q HN 0.629 nan 8.270 nan 0.000 0.433 31 Y N 0.437 120.748 120.300 0.018 0.000 2.200 31 Y HA -0.172 4.378 4.550 0.001 0.000 0.290 31 Y C 1.941 177.786 175.900 -0.091 0.000 1.137 31 Y CA 1.538 59.580 58.100 -0.097 0.000 1.163 31 Y CB -0.180 38.126 38.460 -0.258 0.000 0.988 31 Y HN -0.034 nan 8.280 nan 0.000 0.518 32 V N 1.078 121.039 119.914 0.078 0.000 2.343 32 V HA -0.307 3.814 4.120 0.002 0.000 0.247 32 V C 2.454 178.460 176.094 -0.147 0.000 1.051 32 V CA 2.352 64.641 62.300 -0.019 0.000 1.036 32 V CB -0.653 31.284 31.823 0.190 0.000 0.654 32 V HN 0.343 nan 8.190 nan 0.000 0.451 33 K N 0.246 120.602 120.400 -0.072 0.000 2.057 33 K HA -0.209 4.112 4.320 0.002 0.000 0.206 33 K C 2.348 178.852 176.600 -0.160 0.000 1.050 33 K CA 1.350 57.578 56.287 -0.098 0.000 0.935 33 K CB -0.136 32.342 32.500 -0.036 0.000 0.715 33 K HN 0.338 nan 8.250 nan 0.000 0.439 34 K N 0.361 120.653 120.400 -0.180 0.000 2.155 34 K HA -0.059 4.262 4.320 0.002 0.000 0.203 34 K C 1.502 177.936 176.600 -0.276 0.000 1.052 34 K CA 1.585 57.758 56.287 -0.190 0.000 0.948 34 K CB -0.140 32.273 32.500 -0.145 0.000 0.728 34 K HN 0.031 nan 8.250 nan 0.000 0.448 35 T N 0.862 115.143 114.554 -0.455 0.000 2.857 35 T HA -0.085 4.266 4.350 0.002 0.000 0.266 35 T C 1.756 176.094 174.700 -0.602 0.000 1.048 35 T CA 2.030 63.801 62.100 -0.549 0.000 1.139 35 T CB -0.273 68.105 68.868 -0.817 0.000 0.874 35 T HN 0.584 nan 8.240 nan 0.000 0.455 36 T N -0.903 113.247 114.554 -0.675 0.000 3.081 36 T HA 0.286 4.637 4.350 0.002 0.000 0.250 36 T C 0.754 175.321 174.700 -0.222 0.000 1.100 36 T CA -0.291 61.331 62.100 -0.796 0.000 1.038 36 T CB -0.413 67.932 68.868 -0.871 0.000 0.962 36 T HN 0.043 nan 8.240 nan 0.000 0.516 37 M N 2.776 122.295 119.600 -0.136 0.000 2.290 37 M HA 0.380 4.861 4.480 0.002 0.000 0.356 37 M C 1.353 177.706 176.300 0.090 0.000 1.448 37 M CA 0.539 55.820 55.300 -0.033 0.000 0.993 37 M CB -0.851 31.719 32.600 -0.049 0.000 1.934 37 M HN 0.614 nan 8.290 nan 0.000 0.461 38 G N 2.882 111.697 108.800 0.025 0.000 2.143 38 G HA2 -0.258 3.703 3.960 0.002 0.000 0.248 38 G HA3 -0.258 3.703 3.960 0.002 0.000 0.248 38 G C -0.392 174.426 174.900 -0.137 0.000 0.991 38 G CA 0.480 45.552 45.100 -0.046 0.000 0.689 38 G HN 0.921 nan 8.290 nan 0.000 0.522 39 H N -0.531 118.560 119.070 0.034 0.000 2.821 39 H HA 0.565 5.122 4.556 0.001 0.000 0.373 39 H C -2.576 172.801 175.328 0.081 0.000 1.165 39 H CA -1.834 54.280 56.048 0.110 0.000 1.154 39 H CB 1.903 31.854 29.762 0.315 0.000 1.765 39 H HN 0.058 nan 8.280 nan 0.000 0.549 40 P HA 0.023 nan 4.420 nan 0.000 0.268 40 P C -0.881 176.481 177.300 0.103 0.000 1.205 40 P CA -0.284 62.874 63.100 0.096 0.000 0.771 40 P CB 0.573 32.315 31.700 0.071 0.000 0.858 41 L N 4.817 126.027 121.223 -0.021 0.000 2.287 41 L HA 0.350 4.691 4.340 0.002 0.000 0.287 41 L C -0.144 176.690 176.870 -0.061 0.000 1.022 41 L CA -0.326 54.452 54.840 -0.104 0.000 0.814 41 L CB 0.565 42.394 42.059 -0.382 0.000 1.217 41 L HN 0.257 nan 8.230 nan 0.000 0.420 42 I N 5.610 126.164 120.570 -0.025 0.000 2.312 42 I HA 0.455 4.626 4.170 0.002 0.000 0.290 42 I C 0.109 176.212 176.117 -0.024 0.000 1.008 42 I CA -0.343 60.909 61.300 -0.079 0.000 1.226 42 I CB 0.968 38.820 38.000 -0.248 0.000 1.371 42 I HN 0.602 nan 8.210 nan 0.000 0.468 43 M N 3.764 123.363 119.600 -0.001 0.000 2.446 43 M HA 0.696 5.177 4.480 0.002 0.000 0.294 43 M C 0.049 176.352 176.300 0.004 0.000 1.158 43 M CA -0.704 54.621 55.300 0.041 0.000 0.899 43 M CB 2.031 34.738 32.600 0.178 0.000 1.687 43 M HN 0.456 nan 8.290 nan 0.000 0.455 44 G N 1.696 110.477 108.800 -0.032 0.000 2.559 44 G HA2 0.086 4.047 3.960 0.002 0.000 0.235 44 G HA3 0.086 4.047 3.960 0.002 0.000 0.235 44 G C 0.628 175.517 174.900 -0.019 0.000 1.266 44 G CA -0.363 44.711 45.100 -0.044 0.000 0.847 44 G HN 0.950 nan 8.290 nan 0.000 0.583 45 R N 1.079 121.534 120.500 -0.075 0.000 2.091 45 R HA -0.104 4.237 4.340 0.002 0.000 0.238 45 R C 2.310 178.614 176.300 0.007 0.000 1.136 45 R CA 1.784 57.825 56.100 -0.099 0.000 0.959 45 R CB -0.315 29.812 30.300 -0.289 0.000 0.856 45 R HN 0.676 nan 8.270 nan 0.000 0.437 46 K N 0.094 120.480 120.400 -0.024 0.000 2.025 46 K HA -0.151 4.170 4.320 0.002 0.000 0.207 46 K C 1.953 178.545 176.600 -0.014 0.000 1.049 46 K CA 1.524 57.801 56.287 -0.017 0.000 0.933 46 K CB -0.361 32.118 32.500 -0.036 0.000 0.714 46 K HN 0.142 nan 8.250 nan 0.000 0.438 47 N N 1.024 119.713 118.700 -0.018 0.000 2.036 47 N HA -0.262 4.479 4.740 0.002 0.000 0.195 47 N C 1.758 177.283 175.510 0.025 0.000 1.037 47 N CA 1.585 54.625 53.050 -0.017 0.000 0.855 47 N CB -0.463 38.008 38.487 -0.028 0.000 1.033 47 N HN 0.226 nan 8.380 nan 0.000 0.423 48 Y N 1.219 121.522 120.300 0.004 0.000 2.081 48 Y HA -0.166 4.384 4.550 0.001 0.000 0.280 48 Y C 2.018 177.941 175.900 0.037 0.000 1.163 48 Y CA 2.197 60.317 58.100 0.034 0.000 1.135 48 Y CB -0.501 37.984 38.460 0.042 0.000 0.970 48 Y HN 0.273 nan 8.280 nan 0.000 0.498 49 E N -0.192 119.962 120.200 -0.077 0.000 2.153 49 E HA -0.172 4.179 4.350 0.002 0.000 0.194 49 E C 2.313 178.806 176.600 -0.178 0.000 0.988 49 E CA 0.764 57.088 56.400 -0.126 0.000 0.811 49 E CB -0.292 29.445 29.700 0.062 0.000 0.746 49 E HN 0.597 nan 8.360 nan 0.000 0.466 50 A N 1.130 123.867 122.820 -0.139 0.000 1.930 50 A HA -0.148 4.173 4.320 0.002 0.000 0.217 50 A C 2.132 179.622 177.584 -0.156 0.000 1.175 50 A CA 0.941 52.902 52.037 -0.126 0.000 0.627 50 A CB -0.438 18.497 19.000 -0.108 0.000 0.815 50 A HN 0.126 nan 8.150 nan 0.000 0.443 51 I N -1.386 119.062 120.570 -0.204 0.000 2.233 51 I HA -0.032 4.139 4.170 0.002 0.000 0.243 51 I C 2.120 178.084 176.117 -0.254 0.000 1.093 51 I CA 1.170 62.355 61.300 -0.191 0.000 1.380 51 I CB -0.429 37.483 38.000 -0.146 0.000 1.067 51 I HN 0.492 nan 8.210 nan 0.000 0.413 52 G N 1.067 109.595 108.800 -0.453 0.000 2.199 52 G HA2 -0.292 3.669 3.960 0.002 0.000 0.254 52 G HA3 -0.292 3.669 3.960 0.002 0.000 0.254 52 G C 0.469 175.210 174.900 -0.265 0.000 0.982 52 G CA 0.297 45.189 45.100 -0.346 0.000 0.632 52 G HN 0.420 nan 8.290 nan 0.000 0.529 53 R N 0.037 120.383 120.500 -0.257 0.000 2.643 53 R HA 0.504 4.845 4.340 0.002 0.000 0.269 53 R C -2.943 173.413 176.300 0.092 0.000 1.037 53 R CA -1.798 54.288 56.100 -0.023 0.000 0.894 53 R CB 1.821 32.109 30.300 -0.020 0.000 1.238 53 R HN 0.003 nan 8.270 nan 0.000 0.459 54 P HA 0.010 nan 4.420 nan 0.000 0.265 54 P C -0.913 176.428 177.300 0.069 0.000 1.193 54 P CA -0.301 62.904 63.100 0.175 0.000 0.765 54 P CB 0.398 32.162 31.700 0.106 0.000 0.823 55 L N 6.693 127.937 121.223 0.035 0.000 2.315 55 L HA 0.330 4.671 4.340 0.002 0.000 0.283 55 L C -1.956 174.894 176.870 -0.032 0.000 1.089 55 L CA -2.091 52.735 54.840 -0.023 0.000 0.833 55 L CB -0.286 41.718 42.059 -0.092 0.000 1.170 55 L HN 0.252 nan 8.230 nan 0.000 0.442 56 P HA 0.203 nan 4.420 nan 0.000 0.266 56 P C 0.707 177.985 177.300 -0.037 0.000 1.195 56 P CA 0.290 63.375 63.100 -0.024 0.000 0.768 56 P CB 0.637 32.326 31.700 -0.018 0.000 0.838 57 G N 1.376 110.157 108.800 -0.032 0.000 2.160 57 G HA2 -0.274 3.687 3.960 0.002 0.000 0.251 57 G HA3 -0.274 3.687 3.960 0.002 0.000 0.251 57 G C 0.020 174.895 174.900 -0.041 0.000 1.008 57 G CA -0.120 44.959 45.100 -0.035 0.000 0.724 57 G HN 0.624 nan 8.290 nan 0.000 0.514 58 R N -1.196 119.277 120.500 -0.045 0.000 2.626 58 R HA 0.457 4.798 4.340 0.002 0.000 0.274 58 R C -0.003 176.273 176.300 -0.040 0.000 1.031 58 R CA -1.043 55.030 56.100 -0.046 0.000 0.898 58 R CB 1.276 31.523 30.300 -0.089 0.000 1.222 58 R HN 0.190 nan 8.270 nan 0.000 0.455 59 R N 1.702 122.187 120.500 -0.026 0.000 2.404 59 R HA 0.088 4.429 4.340 0.002 0.000 0.315 59 R C -0.604 175.672 176.300 -0.041 0.000 1.032 59 R CA 0.032 56.117 56.100 -0.025 0.000 0.992 59 R CB 0.140 30.434 30.300 -0.009 0.000 0.959 59 R HN 0.372 nan 8.270 nan 0.000 0.428 60 N N 3.410 122.082 118.700 -0.048 0.000 2.420 60 N HA 0.246 4.987 4.740 0.002 0.000 0.249 60 N C -0.833 174.628 175.510 -0.081 0.000 1.033 60 N CA -0.075 52.938 53.050 -0.062 0.000 0.944 60 N CB 0.920 39.383 38.487 -0.040 0.000 1.113 60 N HN 0.372 nan 8.380 nan 0.000 0.502 61 I N 3.287 123.811 120.570 -0.076 0.000 2.389 61 I HA 0.399 4.570 4.170 0.002 0.000 0.288 61 I C -0.409 175.649 176.117 -0.098 0.000 0.999 61 I CA -0.623 60.626 61.300 -0.084 0.000 1.129 61 I CB 1.303 39.269 38.000 -0.057 0.000 1.288 61 I HN 0.262 nan 8.210 nan 0.000 0.444 62 I N 6.746 127.234 120.570 -0.137 0.000 2.339 62 I HA 0.336 4.507 4.170 0.002 0.000 0.290 62 I C -0.357 175.662 176.117 -0.164 0.000 0.994 62 I CA -0.903 60.309 61.300 -0.146 0.000 1.191 62 I CB 1.738 39.617 38.000 -0.202 0.000 1.343 62 I HN 0.175 nan 8.210 nan 0.000 0.458 63 V N 5.107 124.945 119.914 -0.127 0.000 2.383 63 V HA 0.502 4.623 4.120 0.002 0.000 0.275 63 V C 0.156 176.149 176.094 -0.169 0.000 1.036 63 V CA -0.110 62.114 62.300 -0.128 0.000 0.889 63 V CB 1.259 33.076 31.823 -0.010 0.000 0.985 63 V HN 0.844 nan 8.190 nan 0.000 0.459 64 T N 4.322 118.758 114.554 -0.195 0.000 2.932 64 T HA 0.374 4.725 4.350 0.002 0.000 0.318 64 T C 0.473 175.181 174.700 0.014 0.000 1.265 64 T CA -0.668 61.329 62.100 -0.171 0.000 1.036 64 T CB 1.637 70.280 68.868 -0.374 0.000 1.209 64 T HN 0.627 nan 8.240 nan 0.000 0.484 65 R N 1.881 122.387 120.500 0.010 0.000 2.310 65 R HA 0.158 4.499 4.340 0.002 0.000 0.202 65 R C 0.697 177.026 176.300 0.047 0.000 0.933 65 R CA 0.009 56.139 56.100 0.051 0.000 1.054 65 R CB -0.070 30.228 30.300 -0.003 0.000 0.985 65 R HN 0.523 nan 8.270 nan 0.000 0.489 66 N N 1.674 120.411 118.700 0.061 0.000 2.401 66 N HA -0.029 4.712 4.740 0.002 0.000 0.255 66 N C 0.557 176.107 175.510 0.066 0.000 1.110 66 N CA -0.164 52.915 53.050 0.047 0.000 0.949 66 N CB 0.706 39.227 38.487 0.057 0.000 1.110 66 N HN 0.029 nan 8.380 nan 0.000 0.490 67 E N 2.497 122.641 120.200 -0.093 0.000 2.482 67 E HA -0.035 4.316 4.350 0.002 0.000 0.196 67 E C 1.156 177.699 176.600 -0.095 0.000 1.047 67 E CA 0.219 56.471 56.400 -0.247 0.000 0.869 67 E CB 0.378 29.890 29.700 -0.313 0.000 0.836 67 E HN 0.759 nan 8.360 nan 0.000 0.520 68 G N 0.158 108.939 108.800 -0.031 0.000 3.337 68 G HA2 -0.049 3.912 3.960 0.002 0.000 0.246 68 G HA3 -0.049 3.912 3.960 0.002 0.000 0.246 68 G C -0.094 174.730 174.900 -0.128 0.000 1.131 68 G CA -0.410 44.666 45.100 -0.041 0.000 0.773 68 G HN 0.102 nan 8.290 nan 0.000 0.544 69 Y N 2.660 122.817 120.300 -0.238 0.000 2.359 69 Y HA 0.400 4.951 4.550 0.002 0.000 0.334 69 Y C -0.024 175.613 175.900 -0.438 0.000 1.058 69 Y CA -0.374 57.600 58.100 -0.210 0.000 1.244 69 Y CB 0.235 38.644 38.460 -0.085 0.000 1.187 69 Y HN 0.185 nan 8.280 nan 0.000 0.510 70 H N 4.197 123.044 119.070 -0.371 0.000 2.851 70 H HA 0.644 5.201 4.556 0.002 0.000 0.372 70 H C -1.428 173.659 175.328 -0.401 0.000 1.158 70 H CA -0.854 55.036 56.048 -0.263 0.000 1.159 70 H CB 2.012 31.693 29.762 -0.136 0.000 1.757 70 H HN 0.497 nan 8.280 nan 0.000 0.546 71 V N 1.936 121.778 119.914 -0.121 0.000 2.752 71 V HA 0.130 4.251 4.120 0.002 0.000 0.302 71 V C -0.457 175.603 176.094 -0.057 0.000 1.133 71 V CA -0.707 61.520 62.300 -0.121 0.000 0.919 71 V CB 1.915 33.641 31.823 -0.163 0.000 1.026 71 V HN 0.923 nan 8.190 nan 0.000 0.429 72 E N 5.127 125.309 120.200 -0.031 0.000 2.558 72 E HA 0.377 4.728 4.350 0.002 0.000 0.255 72 E C 1.145 177.739 176.600 -0.009 0.000 0.968 72 E CA 1.330 57.719 56.400 -0.019 0.000 0.939 72 E CB 0.465 30.157 29.700 -0.013 0.000 0.921 72 E HN 1.852 nan 8.360 nan 0.000 0.477 73 G N 2.906 111.698 108.800 -0.014 0.000 2.157 73 G HA2 -0.266 3.696 3.960 0.002 0.000 0.248 73 G HA3 -0.266 3.696 3.960 0.002 0.000 0.248 73 G C -0.141 174.743 174.900 -0.025 0.000 0.979 73 G CA -0.015 45.079 45.100 -0.010 0.000 0.650 73 G HN 0.637 nan 8.290 nan 0.000 0.529 74 C N -0.127 119.142 119.300 -0.053 0.000 2.898 74 C HA 0.722 5.183 4.460 0.002 0.000 0.304 74 C C 0.143 175.089 174.990 -0.073 0.000 1.237 74 C CA -1.038 57.923 59.018 -0.096 0.000 1.529 74 C CB 1.939 29.546 27.740 -0.222 0.000 2.021 74 C HN 0.522 nan 8.230 nan 0.000 0.474 75 E N 0.497 120.654 120.200 -0.072 0.000 2.214 75 E HA 0.621 4.972 4.350 0.002 0.000 0.274 75 E C -1.179 175.372 176.600 -0.081 0.000 0.977 75 E CA -0.408 55.962 56.400 -0.050 0.000 0.827 75 E CB 1.603 31.283 29.700 -0.035 0.000 1.130 75 E HN 0.414 nan 8.360 nan 0.000 0.394 76 V N 1.957 121.825 119.914 -0.076 0.000 2.448 76 V HA 0.657 4.778 4.120 0.002 0.000 0.295 76 V C -0.262 175.653 176.094 -0.298 0.000 1.025 76 V CA -0.555 61.645 62.300 -0.166 0.000 0.859 76 V CB 1.323 33.082 31.823 -0.107 0.000 0.988 76 V HN 0.785 nan 8.190 nan 0.000 0.431 77 A N 2.696 125.288 122.820 -0.379 0.000 2.350 77 A HA 0.841 5.162 4.320 0.002 0.000 0.318 77 A C -0.265 176.946 177.584 -0.620 0.000 1.132 77 A CA -0.441 51.366 52.037 -0.384 0.000 0.811 77 A CB 1.028 19.939 19.000 -0.148 0.000 1.313 77 A HN 1.000 nan 8.150 nan 0.000 0.454 78 H N -0.457 118.584 119.070 -0.049 0.000 3.078 78 H HA 0.403 4.961 4.556 0.002 0.000 0.263 78 H C -0.056 175.224 175.328 -0.081 0.000 1.177 78 H CA 0.624 56.634 56.048 -0.063 0.000 1.128 78 H CB 0.655 30.384 29.762 -0.055 0.000 1.623 78 H HN 0.760 nan 8.280 nan 0.000 0.592 79 S N -1.809 113.867 115.700 -0.040 0.000 2.627 79 S HA 0.142 4.613 4.470 0.002 0.000 0.268 79 S C 0.451 174.912 174.600 -0.232 0.000 1.130 79 S CA -0.557 57.570 58.200 -0.122 0.000 0.819 79 S CB 0.881 64.025 63.200 -0.093 0.000 1.100 79 S HN -0.135 nan 8.310 nan 0.000 0.465 80 V N 1.611 121.265 119.914 -0.434 0.000 2.332 80 V HA -0.133 3.988 4.120 0.002 0.000 0.248 80 V C 2.579 178.231 176.094 -0.736 0.000 1.055 80 V CA 2.313 64.138 62.300 -0.792 0.000 1.038 80 V CB -0.876 30.316 31.823 -1.052 0.000 0.651 80 V HN 0.882 nan 8.190 nan 0.000 0.450 81 E N -0.316 119.638 120.200 -0.411 0.000 2.106 81 E HA -0.237 4.114 4.350 0.002 0.000 0.192 81 E C 2.176 178.722 176.600 -0.091 0.000 0.984 81 E CA 1.155 57.438 56.400 -0.194 0.000 0.806 81 E CB -0.145 29.513 29.700 -0.070 0.000 0.750 81 E HN 0.740 nan 8.360 nan 0.000 0.458 82 E N 0.703 120.849 120.200 -0.091 0.000 2.150 82 E HA -0.117 4.234 4.350 0.002 0.000 0.193 82 E C 2.080 178.668 176.600 -0.020 0.000 0.985 82 E CA 0.665 57.050 56.400 -0.025 0.000 0.814 82 E CB 0.269 29.968 29.700 -0.001 0.000 0.752 82 E HN -0.023 nan 8.360 nan 0.000 0.466 83 V N 0.533 120.404 119.914 -0.071 0.000 2.358 83 V HA -0.232 3.889 4.120 0.002 0.000 0.246 83 V C 1.973 178.137 176.094 0.116 0.000 1.047 83 V CA 1.710 64.009 62.300 -0.002 0.000 1.035 83 V CB -0.576 31.281 31.823 0.056 0.000 0.658 83 V HN 0.367 nan 8.190 nan 0.000 0.452 84 F N 0.142 120.101 119.950 0.015 0.000 2.234 84 F HA -0.181 4.347 4.527 0.002 0.000 0.299 84 F C 2.532 178.334 175.800 0.003 0.000 1.087 84 F CA 1.181 59.176 58.000 -0.008 0.000 1.340 84 F CB -0.072 38.896 39.000 -0.053 0.000 1.031 84 F HN 0.231 nan 8.300 nan 0.000 0.500 85 E N 1.438 121.742 120.200 0.173 0.000 2.028 85 E HA -0.165 4.186 4.350 0.002 0.000 0.191 85 E C 2.074 178.724 176.600 0.083 0.000 0.988 85 E CA 1.196 57.657 56.400 0.102 0.000 0.799 85 E CB -0.499 29.242 29.700 0.069 0.000 0.755 85 E HN 0.350 nan 8.360 nan 0.000 0.447 86 L N -0.355 120.912 121.223 0.073 0.000 2.129 86 L HA -0.196 4.145 4.340 0.002 0.000 0.212 86 L C 1.642 178.552 176.870 0.066 0.000 1.087 86 L CA 0.974 55.847 54.840 0.056 0.000 0.757 86 L CB -0.196 41.885 42.059 0.037 0.000 0.896 86 L HN 0.321 nan 8.230 nan 0.000 0.434 87 C N -1.140 118.220 119.300 0.099 0.000 2.760 87 C HA 0.082 4.543 4.460 0.002 0.000 0.293 87 C C 2.248 177.297 174.990 0.098 0.000 1.383 87 C CA -0.863 58.215 59.018 0.100 0.000 1.771 87 C CB -0.613 27.204 27.740 0.128 0.000 2.353 87 C HN 0.359 nan 8.230 nan 0.000 0.578 88 K N 1.879 122.330 120.400 0.084 0.000 2.077 88 K HA -0.190 4.131 4.320 0.002 0.000 0.213 88 K C 1.220 177.860 176.600 0.067 0.000 1.051 88 K CA 1.505 57.825 56.287 0.055 0.000 0.929 88 K CB 0.050 32.578 32.500 0.048 0.000 0.715 88 K HN 0.490 nan 8.250 nan 0.000 0.451 89 N N 0.736 119.478 118.700 0.070 0.000 2.230 89 N HA 0.002 4.743 4.740 0.002 0.000 0.202 89 N C -0.498 175.049 175.510 0.061 0.000 1.119 89 N CA 0.254 53.348 53.050 0.073 0.000 0.851 89 N CB 0.473 38.994 38.487 0.056 0.000 0.990 89 N HN 0.188 nan 8.380 nan 0.000 0.497 90 E N 0.998 121.237 120.200 0.065 0.000 2.390 90 E HA -0.030 4.321 4.350 0.002 0.000 0.261 90 E C 1.014 177.657 176.600 0.073 0.000 1.076 90 E CA -0.012 56.424 56.400 0.060 0.000 0.905 90 E CB 1.579 31.323 29.700 0.073 0.000 0.984 90 E HN 0.179 nan 8.360 nan 0.000 0.427 91 E N 1.740 121.983 120.200 0.072 0.000 2.051 91 E HA -0.098 4.253 4.350 0.002 0.000 0.189 91 E C -0.144 176.521 176.600 0.109 0.000 0.979 91 E CA 0.942 57.396 56.400 0.089 0.000 0.803 91 E CB 0.495 30.252 29.700 0.095 0.000 0.761 91 E HN 0.557 nan 8.360 nan 0.000 0.451 92 E N 0.094 120.392 120.200 0.163 0.000 2.335 92 E HA 0.309 4.661 4.350 0.002 0.000 0.280 92 E C -0.972 175.648 176.600 0.033 0.000 0.918 92 E CA -0.441 55.991 56.400 0.053 0.000 0.765 92 E CB 1.425 31.091 29.700 -0.056 0.000 1.218 92 E HN 0.190 nan 8.360 nan 0.000 0.425 93 I N -0.085 120.425 120.570 -0.099 0.000 2.693 93 I HA 0.616 4.787 4.170 0.002 0.000 0.303 93 I C -1.298 174.667 176.117 -0.254 0.000 1.025 93 I CA -0.980 60.285 61.300 -0.058 0.000 1.086 93 I CB 1.406 39.431 38.000 0.042 0.000 1.268 93 I HN 0.326 nan 8.210 nan 0.000 0.440 94 F N 5.354 125.338 119.950 0.057 0.000 2.402 94 F HA 0.478 5.006 4.527 0.001 0.000 0.355 94 F C 0.043 175.907 175.800 0.108 0.000 1.123 94 F CA -0.818 57.240 58.000 0.098 0.000 1.021 94 F CB 1.490 40.515 39.000 0.043 0.000 1.160 94 F HN 0.218 nan 8.300 nan 0.000 0.451 95 I N 4.550 125.300 120.570 0.301 0.000 2.436 95 I HA -0.039 4.132 4.170 0.002 0.000 0.289 95 I C 0.346 176.638 176.117 0.290 0.000 1.083 95 I CA 0.216 61.587 61.300 0.118 0.000 1.372 95 I CB -0.151 37.841 38.000 -0.013 0.000 1.408 95 I HN 0.619 nan 8.210 nan 0.000 0.516 96 F N 4.825 124.754 119.950 -0.036 0.000 2.653 96 F HA 0.469 4.997 4.527 0.001 0.000 0.304 96 F C 1.130 176.825 175.800 -0.176 0.000 1.092 96 F CA 0.284 58.291 58.000 0.012 0.000 1.279 96 F CB 0.263 39.267 39.000 0.007 0.000 1.044 96 F HN 0.700 nan 8.300 nan 0.000 0.564 97 G N 0.250 108.670 108.800 -0.633 0.000 2.685 97 G HA2 0.084 4.045 3.960 0.002 0.000 0.387 97 G HA3 0.084 4.045 3.960 0.002 0.000 0.387 97 G C 0.364 174.974 174.900 -0.484 0.000 1.324 97 G CA -0.673 43.742 45.100 -1.141 0.000 0.878 97 G HN 0.634 nan 8.290 nan 0.000 0.527 98 G N -1.228 107.352 108.800 -0.366 0.000 2.783 98 G HA2 0.678 4.640 3.960 0.002 0.000 0.182 98 G HA3 0.678 4.640 3.960 0.002 0.000 0.182 98 G C 1.722 176.416 174.900 -0.343 0.000 1.516 98 G CA 1.618 46.499 45.100 -0.364 0.000 1.079 98 G HN 2.016 nan 8.290 nan 0.000 0.573 99 A N -0.961 121.853 122.820 -0.009 0.000 1.877 99 A HA -0.085 4.236 4.320 0.002 0.000 0.216 99 A C 2.326 179.961 177.584 0.086 0.000 1.186 99 A CA 2.140 54.270 52.037 0.155 0.000 0.620 99 A CB -0.726 18.374 19.000 0.166 0.000 0.822 99 A HN 0.615 nan 8.150 nan 0.000 0.443 100 Q N -1.194 118.619 119.800 0.023 0.000 2.135 100 Q HA -0.164 4.177 4.340 0.002 0.000 0.204 100 Q C 1.954 177.976 176.000 0.035 0.000 0.981 100 Q CA 1.439 57.258 55.803 0.025 0.000 0.856 100 Q CB -0.306 28.434 28.738 0.002 0.000 0.902 100 Q HN 0.618 nan 8.270 nan 0.000 0.425 101 I N -0.504 120.055 120.570 -0.019 0.000 2.353 101 I HA -0.226 3.945 4.170 0.002 0.000 0.248 101 I C 1.662 177.857 176.117 0.130 0.000 1.119 101 I CA 1.133 62.460 61.300 0.047 0.000 1.417 101 I CB -0.296 37.675 38.000 -0.049 0.000 1.078 101 I HN 0.133 nan 8.210 nan 0.000 0.421 102 Y N 0.813 121.123 120.300 0.017 0.000 2.145 102 Y HA -0.257 4.293 4.550 0.001 0.000 0.286 102 Y C 2.408 178.414 175.900 0.177 0.000 1.145 102 Y CA 1.170 59.212 58.100 -0.095 0.000 1.148 102 Y CB -1.148 37.252 38.460 -0.099 0.000 0.981 102 Y HN 0.209 nan 8.280 nan 0.000 0.507 103 D N -0.073 120.483 120.400 0.261 0.000 2.092 103 D HA -0.198 4.443 4.640 0.002 0.000 0.193 103 D C 2.476 178.898 176.300 0.202 0.000 0.994 103 D CA 1.045 55.156 54.000 0.185 0.000 0.828 103 D CB -0.720 40.140 40.800 0.099 0.000 0.963 103 D HN 0.240 nan 8.370 nan 0.000 0.450 104 L N -0.554 120.766 121.223 0.161 0.000 2.021 104 L HA -0.221 4.120 4.340 0.002 0.000 0.215 104 L C 1.988 178.874 176.870 0.028 0.000 1.074 104 L CA 1.365 56.218 54.840 0.022 0.000 0.760 104 L CB -0.246 41.753 42.059 -0.101 0.000 0.889 104 L HN 0.036 nan 8.230 nan 0.000 0.433 105 F N -1.947 118.224 119.950 0.369 0.000 2.727 105 F HA -0.025 4.503 4.527 0.002 0.000 0.302 105 F C 1.801 177.992 175.800 0.652 0.000 1.097 105 F CA -0.284 58.058 58.000 0.569 0.000 1.330 105 F CB 0.026 39.383 39.000 0.596 0.000 1.084 105 F HN -0.048 nan 8.300 nan 0.000 0.578 106 L N 1.961 123.580 121.223 0.660 0.000 2.021 106 L HA -0.161 4.180 4.340 0.002 0.000 0.215 106 L C -0.681 176.283 176.870 0.157 0.000 1.074 106 L CA 2.313 57.378 54.840 0.374 0.000 0.760 106 L CB -1.660 40.549 42.059 0.249 0.000 0.889 106 L HN -0.062 nan 8.230 nan 0.000 0.433 107 P HA -0.117 nan 4.420 nan 0.000 0.231 107 P C 0.291 177.387 177.300 -0.339 0.000 1.158 107 P CA 1.397 64.352 63.100 -0.242 0.000 0.763 107 P CB -0.101 31.304 31.700 -0.491 0.000 0.805 108 Y N -2.514 117.937 120.300 0.251 0.000 2.445 108 Y HA 0.125 4.676 4.550 0.002 0.000 0.247 108 Y C 1.000 177.054 175.900 0.258 0.000 1.129 108 Y CA -0.562 57.722 58.100 0.307 0.000 1.251 108 Y CB -0.359 38.361 38.460 0.433 0.000 1.176 108 Y HN -0.348 nan 8.280 nan 0.000 0.522 109 V N 2.427 122.488 119.914 0.244 0.000 2.694 109 V HA -0.095 4.026 4.120 0.002 0.000 0.306 109 V C 0.347 176.576 176.094 0.225 0.000 1.054 109 V CA 0.480 62.835 62.300 0.092 0.000 1.161 109 V CB 0.568 32.203 31.823 -0.313 0.000 0.916 109 V HN 0.344 nan 8.190 nan 0.000 0.490 110 D N 2.123 122.660 120.400 0.227 0.000 2.454 110 D HA 0.170 4.811 4.640 0.002 0.000 0.219 110 D C 0.551 176.961 176.300 0.183 0.000 1.081 110 D CA 0.303 54.373 54.000 0.118 0.000 0.867 110 D CB 1.041 41.902 40.800 0.101 0.000 1.054 110 D HN 0.619 nan 8.370 nan 0.000 0.500 111 K N 0.682 121.310 120.400 0.381 0.000 2.525 111 K HA 0.476 4.797 4.320 0.002 0.000 0.254 111 K C -1.819 175.057 176.600 0.460 0.000 0.934 111 K CA -0.496 56.050 56.287 0.432 0.000 0.802 111 K CB 1.884 34.544 32.500 0.266 0.000 1.295 111 K HN -0.180 nan 8.250 nan 0.000 0.433 112 L N 4.674 126.143 121.223 0.408 0.000 2.325 112 L HA 0.458 4.799 4.340 0.002 0.000 0.281 112 L C -1.291 175.751 176.870 0.287 0.000 1.004 112 L CA -0.929 54.107 54.840 0.327 0.000 0.823 112 L CB 1.105 43.217 42.059 0.087 0.000 1.236 112 L HN 0.604 nan 8.230 nan 0.000 0.415 113 Y N 4.735 125.255 120.300 0.367 0.000 2.491 113 Y HA 0.525 5.075 4.550 0.001 0.000 0.334 113 Y C -0.125 175.952 175.900 0.295 0.000 0.969 113 Y CA -0.444 57.882 58.100 0.376 0.000 1.241 113 Y CB 1.370 40.079 38.460 0.416 0.000 1.105 113 Y HN 0.404 nan 8.280 nan 0.000 0.503 114 I N 2.902 123.704 120.570 0.385 0.000 2.468 114 I HA 0.397 4.568 4.170 0.002 0.000 0.285 114 I C -0.719 175.554 176.117 0.260 0.000 1.039 114 I CA -0.228 61.192 61.300 0.200 0.000 1.074 114 I CB 1.108 39.123 38.000 0.026 0.000 1.228 114 I HN 0.424 nan 8.210 nan 0.000 0.436 115 T N 7.053 121.726 114.554 0.199 0.000 2.780 115 T HA 0.316 4.667 4.350 0.002 0.000 0.294 115 T C -0.333 174.411 174.700 0.073 0.000 0.949 115 T CA -0.436 61.767 62.100 0.173 0.000 1.074 115 T CB 0.556 69.497 68.868 0.122 0.000 0.910 115 T HN 0.439 nan 8.240 nan 0.000 0.501 116 K N 3.522 124.018 120.400 0.161 0.000 2.265 116 K HA 0.481 4.802 4.320 0.002 0.000 0.267 116 K C -0.446 176.275 176.600 0.202 0.000 0.994 116 K CA -0.505 55.864 56.287 0.136 0.000 0.860 116 K CB 1.452 34.046 32.500 0.157 0.000 1.099 116 K HN 0.541 nan 8.250 nan 0.000 0.448 117 I N 3.314 123.928 120.570 0.073 0.000 2.336 117 I HA 0.146 4.317 4.170 0.002 0.000 0.292 117 I C -0.108 176.186 176.117 0.295 0.000 0.991 117 I CA -0.942 60.412 61.300 0.091 0.000 1.227 117 I CB 0.889 38.694 38.000 -0.325 0.000 1.366 117 I HN 0.478 nan 8.210 nan 0.000 0.466 118 H N 5.469 124.614 119.070 0.125 0.000 2.799 118 H HA 0.336 4.893 4.556 0.002 0.000 0.225 118 H C -0.505 174.896 175.328 0.123 0.000 1.904 118 H CA 0.231 56.349 56.048 0.116 0.000 1.344 118 H CB -0.705 29.144 29.762 0.146 0.000 1.744 118 H HN 0.407 nan 8.280 nan 0.000 0.542 119 H N 0.028 119.103 119.070 0.008 0.000 3.068 119 H HA 0.517 5.074 4.556 0.002 0.000 0.342 119 H C -1.382 173.806 175.328 -0.235 0.000 1.284 119 H CA -0.771 55.144 56.048 -0.221 0.000 1.181 119 H CB 1.675 31.094 29.762 -0.571 0.000 1.898 119 H HN 0.326 nan 8.280 nan 0.000 0.540 120 A N 4.656 127.096 122.820 -0.633 0.000 2.412 120 A HA 0.475 4.796 4.320 0.002 0.000 0.334 120 A C -1.074 176.337 177.584 -0.289 0.000 1.419 120 A CA -0.474 51.392 52.037 -0.284 0.000 0.930 120 A CB -0.697 18.184 19.000 -0.198 0.000 1.149 120 A HN 0.341 nan 8.150 nan 0.000 0.515 121 F N 0.556 120.573 119.950 0.113 0.000 2.382 121 F HA 0.387 4.915 4.527 0.002 0.000 0.331 121 F C 0.995 176.844 175.800 0.083 0.000 1.121 121 F CA -0.209 57.894 58.000 0.172 0.000 1.183 121 F CB 0.875 40.009 39.000 0.224 0.000 1.207 121 F HN 0.543 nan 8.300 nan 0.000 0.555 122 E N 0.919 121.273 120.200 0.256 0.000 2.324 122 E HA 0.496 4.847 4.350 0.002 0.000 0.271 122 E C -0.029 176.631 176.600 0.099 0.000 1.028 122 E CA 0.144 56.632 56.400 0.146 0.000 0.890 122 E CB 0.611 30.380 29.700 0.116 0.000 1.004 122 E HN 0.735 nan 8.360 nan 0.000 0.431 123 G N 2.558 111.377 108.800 0.033 0.000 2.646 123 G HA2 0.359 4.320 3.960 0.002 0.000 0.291 123 G HA3 0.359 4.320 3.960 0.002 0.000 0.291 123 G C -0.797 174.020 174.900 -0.138 0.000 1.445 123 G CA -0.325 44.712 45.100 -0.105 0.000 0.814 123 G HN 0.543 nan 8.290 nan 0.000 0.495 124 D N -1.929 118.349 120.400 -0.203 0.000 2.500 124 D HA 0.218 4.859 4.640 0.002 0.000 0.218 124 D C 0.546 176.776 176.300 -0.118 0.000 1.140 124 D CA 0.177 54.133 54.000 -0.074 0.000 0.830 124 D CB 0.997 41.789 40.800 -0.012 0.000 1.055 124 D HN 0.359 nan 8.370 nan 0.000 0.512 125 T N 0.142 114.469 114.554 -0.379 0.000 2.841 125 T HA 0.581 4.932 4.350 0.002 0.000 0.283 125 T C -1.145 173.272 174.700 -0.472 0.000 1.000 125 T CA -0.507 61.458 62.100 -0.225 0.000 0.977 125 T CB 1.293 70.094 68.868 -0.111 0.000 0.979 125 T HN -0.075 nan 8.240 nan 0.000 0.446 126 F N 1.436 121.446 119.950 0.099 0.000 2.563 126 F HA 0.614 5.142 4.527 0.002 0.000 0.316 126 F C -0.224 175.691 175.800 0.191 0.000 1.076 126 F CA -1.547 56.534 58.000 0.136 0.000 0.921 126 F CB 1.240 40.294 39.000 0.090 0.000 1.209 126 F HN 0.512 nan 8.300 nan 0.000 0.462 127 F N 5.692 125.779 119.950 0.229 0.000 2.443 127 F HA 0.448 4.976 4.527 0.002 0.000 0.353 127 F C -2.068 173.816 175.800 0.138 0.000 1.101 127 F CA -2.796 55.281 58.000 0.128 0.000 1.226 127 F CB 0.386 39.389 39.000 0.004 0.000 1.140 127 F HN 0.180 nan 8.300 nan 0.000 0.557 128 P HA -0.023 nan 4.420 nan 0.000 0.269 128 P C -0.745 176.319 177.300 -0.394 0.000 1.209 128 P CA 0.012 62.876 63.100 -0.393 0.000 0.776 128 P CB 0.495 31.985 31.700 -0.349 0.000 0.876 129 E N 2.291 122.389 120.200 -0.170 0.000 2.437 129 E HA 0.133 4.484 4.350 0.002 0.000 0.263 129 E C 0.130 176.649 176.600 -0.135 0.000 1.030 129 E CA 0.653 56.986 56.400 -0.111 0.000 0.934 129 E CB 0.277 29.933 29.700 -0.073 0.000 0.943 129 E HN 0.461 nan 8.360 nan 0.000 0.444 130 M N 1.557 121.089 119.600 -0.114 0.000 2.386 130 M HA 0.137 4.618 4.480 0.002 0.000 0.293 130 M C -0.718 175.518 176.300 -0.108 0.000 1.120 130 M CA -1.002 54.223 55.300 -0.125 0.000 0.909 130 M CB 2.255 34.733 32.600 -0.203 0.000 1.661 130 M HN 0.207 nan 8.290 nan 0.000 0.452 131 D N 3.192 123.563 120.400 -0.049 0.000 2.339 131 D HA 0.163 4.804 4.640 0.002 0.000 0.256 131 D C 0.194 176.497 176.300 0.004 0.000 1.214 131 D CA 0.079 54.074 54.000 -0.008 0.000 0.877 131 D CB 0.846 41.670 40.800 0.040 0.000 1.111 131 D HN 0.442 nan 8.370 nan 0.000 0.478 132 M N 2.834 122.408 119.600 -0.043 0.000 2.571 132 M HA 0.077 4.558 4.480 0.002 0.000 0.235 132 M C -0.041 176.349 176.300 0.150 0.000 1.216 132 M CA 0.075 55.345 55.300 -0.051 0.000 0.979 132 M CB -1.048 31.432 32.600 -0.200 0.000 1.616 132 M HN 0.186 nan 8.290 nan 0.000 0.469 133 T N 1.012 115.674 114.554 0.179 0.000 2.837 133 T HA 0.405 4.756 4.350 0.002 0.000 0.285 133 T C 0.714 175.520 174.700 0.176 0.000 0.984 133 T CA -0.414 61.774 62.100 0.147 0.000 1.049 133 T CB 1.225 70.140 68.868 0.079 0.000 0.947 133 T HN 0.334 nan 8.240 nan 0.000 0.472 134 N N -0.656 118.109 118.700 0.109 0.000 2.979 134 N HA -0.128 4.613 4.740 0.002 0.000 0.234 134 N C -1.276 174.174 175.510 -0.099 0.000 0.938 134 N CA 0.809 53.859 53.050 0.000 0.000 0.961 134 N CB -1.448 37.004 38.487 -0.059 0.000 1.089 134 N HN 0.747 nan 8.380 nan 0.000 0.576 135 W N 1.282 122.603 121.300 0.036 0.000 2.666 135 W HA 0.584 5.245 4.660 0.001 0.000 0.334 135 W C 0.453 177.055 176.519 0.138 0.000 1.051 135 W CA -0.601 56.790 57.345 0.075 0.000 1.224 135 W CB 1.282 30.755 29.460 0.023 0.000 1.405 135 W HN -0.144 nan 8.180 nan 0.000 0.513 136 K N 2.059 122.695 120.400 0.393 0.000 2.324 136 K HA 0.255 4.576 4.320 0.002 0.000 0.253 136 K C -0.598 176.207 176.600 0.342 0.000 0.932 136 K CA -0.649 55.818 56.287 0.301 0.000 0.799 136 K CB 1.517 34.109 32.500 0.154 0.000 1.154 136 K HN 0.503 nan 8.250 nan 0.000 0.425 137 E N 3.327 123.675 120.200 0.248 0.000 2.299 137 E HA 0.037 4.388 4.350 0.002 0.000 0.272 137 E C 0.425 177.020 176.600 -0.008 0.000 1.043 137 E CA -0.260 56.106 56.400 -0.056 0.000 0.895 137 E CB 0.739 30.367 29.700 -0.119 0.000 1.011 137 E HN 0.522 nan 8.360 nan 0.000 0.432 138 V N 2.911 122.821 119.914 -0.007 0.000 3.643 138 V HA 0.392 4.513 4.120 0.002 0.000 0.280 138 V C -0.150 176.037 176.094 0.156 0.000 1.351 138 V CA -0.209 62.130 62.300 0.066 0.000 1.073 138 V CB -0.257 31.610 31.823 0.074 0.000 0.863 138 V HN 0.487 nan 8.190 nan 0.000 0.436 139 F N -0.358 119.537 119.950 -0.091 0.000 2.672 139 F HA 0.751 5.279 4.527 0.001 0.000 0.311 139 F C -1.550 174.185 175.800 -0.109 0.000 1.113 139 F CA -0.862 57.101 58.000 -0.061 0.000 0.996 139 F CB 1.993 40.984 39.000 -0.014 0.000 1.286 139 F HN -0.132 nan 8.300 nan 0.000 0.441 140 V N 5.608 124.972 119.914 -0.917 0.000 2.851 140 V HA 0.757 4.878 4.120 0.002 0.000 0.307 140 V C -1.815 173.731 176.094 -0.915 0.000 1.129 140 V CA 0.020 61.842 62.300 -0.797 0.000 0.932 140 V CB 2.025 33.530 31.823 -0.530 0.000 1.024 140 V HN 0.951 nan 8.190 nan 0.000 0.426 141 E N 4.565 124.419 120.200 -0.576 0.000 2.392 141 E HA 0.465 4.816 4.350 0.002 0.000 0.279 141 E C -1.603 174.851 176.600 -0.243 0.000 0.964 141 E CA -1.067 55.148 56.400 -0.310 0.000 0.777 141 E CB 2.144 31.730 29.700 -0.189 0.000 1.249 141 E HN 0.614 nan 8.360 nan 0.000 0.449 142 K N 1.241 121.414 120.400 -0.378 0.000 2.270 142 K HA 0.384 4.705 4.320 0.002 0.000 0.276 142 K C 0.096 176.235 176.600 -0.769 0.000 1.023 142 K CA 0.039 55.768 56.287 -0.929 0.000 0.955 142 K CB 0.886 32.895 32.500 -0.817 0.000 0.975 142 K HN 0.624 nan 8.250 nan 0.000 0.471 143 G N 2.660 110.716 108.800 -1.241 0.000 2.528 143 G HA2 0.232 4.193 3.960 0.002 0.000 0.289 143 G HA3 0.232 4.193 3.960 0.002 0.000 0.289 143 G C -0.789 173.591 174.900 -0.866 0.000 1.192 143 G CA -0.852 43.492 45.100 -1.259 0.000 0.921 143 G HN 0.630 nan 8.290 nan 0.000 0.512 144 L N 0.828 121.813 121.223 -0.397 0.000 2.369 144 L HA 0.281 4.622 4.340 0.002 0.000 0.279 144 L C -0.174 176.655 176.870 -0.068 0.000 1.108 144 L CA 0.050 54.799 54.840 -0.152 0.000 0.852 144 L CB 0.594 42.667 42.059 0.023 0.000 1.169 144 L HN 0.347 nan 8.230 nan 0.000 0.452 145 T N 4.085 118.573 114.554 -0.110 0.000 2.788 145 T HA 0.431 4.782 4.350 0.002 0.000 0.296 145 T C -0.642 174.040 174.700 -0.030 0.000 1.009 145 T CA -0.635 61.448 62.100 -0.029 0.000 0.949 145 T CB 1.008 69.831 68.868 -0.076 0.000 0.946 145 T HN 0.738 nan 8.240 nan 0.000 0.453 146 D N 1.276 121.670 120.400 -0.010 0.000 2.895 146 D HA 0.199 4.840 4.640 0.002 0.000 0.320 146 D C 1.180 177.462 176.300 -0.030 0.000 1.249 146 D CA -0.727 53.261 54.000 -0.020 0.000 0.997 146 D CB 0.281 41.077 40.800 -0.008 0.000 1.430 146 D HN 0.292 nan 8.370 nan 0.000 0.558 147 E N 0.388 120.572 120.200 -0.027 0.000 2.118 147 E HA -0.212 4.139 4.350 0.002 0.000 0.195 147 E C 0.957 177.536 176.600 -0.035 0.000 0.992 147 E CA 1.167 57.546 56.400 -0.035 0.000 0.804 147 E CB -0.386 29.299 29.700 -0.023 0.000 0.741 147 E HN 0.325 nan 8.360 nan 0.000 0.458 148 K N 0.758 121.149 120.400 -0.015 0.000 2.418 148 K HA 0.114 4.435 4.320 0.002 0.000 0.195 148 K C 0.261 176.860 176.600 -0.002 0.000 1.035 148 K CA 0.174 56.459 56.287 -0.003 0.000 1.003 148 K CB 0.133 32.642 32.500 0.016 0.000 0.793 148 K HN 0.175 nan 8.250 nan 0.000 0.494 149 N N 1.492 120.186 118.700 -0.010 0.000 2.750 149 N HA 0.116 4.857 4.740 0.002 0.000 0.253 149 N C -2.521 172.956 175.510 -0.055 0.000 1.408 149 N CA -0.902 52.153 53.050 0.008 0.000 0.780 149 N CB 1.862 40.416 38.487 0.110 0.000 1.191 149 N HN -0.069 nan 8.380 nan 0.000 0.511 150 P HA 0.118 nan 4.420 nan 0.000 0.255 150 P C -0.911 176.025 177.300 -0.606 0.000 1.427 150 P CA 0.265 63.109 63.100 -0.427 0.000 0.863 150 P CB -0.181 31.197 31.700 -0.538 0.000 1.444 151 Y N -1.636 118.688 120.300 0.039 0.000 2.576 151 Y HA 0.400 4.951 4.550 0.002 0.000 0.346 151 Y C 0.864 176.848 175.900 0.140 0.000 1.018 151 Y CA -0.958 57.173 58.100 0.051 0.000 1.050 151 Y CB 0.928 39.398 38.460 0.016 0.000 1.280 151 Y HN -0.400 nan 8.280 nan 0.000 0.474 152 T N 3.206 117.906 114.554 0.242 0.000 2.856 152 T HA 0.504 4.856 4.350 0.002 0.000 0.292 152 T C -1.277 173.449 174.700 0.044 0.000 0.980 152 T CA -0.284 61.832 62.100 0.028 0.000 1.091 152 T CB -0.235 68.611 68.868 -0.037 0.000 0.936 152 T HN 0.550 nan 8.240 nan 0.000 0.503 153 Y N 0.272 120.325 120.300 -0.413 0.000 2.604 153 Y HA 0.665 5.216 4.550 0.002 0.000 0.331 153 Y C -2.169 173.396 175.900 -0.558 0.000 1.158 153 Y CA -1.778 56.101 58.100 -0.368 0.000 1.056 153 Y CB 1.003 39.262 38.460 -0.335 0.000 1.330 153 Y HN 0.465 nan 8.280 nan 0.000 0.457 154 Y N 0.929 121.033 120.300 -0.326 0.000 2.462 154 Y HA 0.527 5.079 4.550 0.002 0.000 0.346 154 Y C -1.159 174.564 175.900 -0.295 0.000 0.976 154 Y CA -1.556 56.297 58.100 -0.412 0.000 1.044 154 Y CB 1.819 40.145 38.460 -0.225 0.000 1.230 154 Y HN 0.623 nan 8.280 nan 0.000 0.455 155 Y N 2.938 123.173 120.300 -0.108 0.000 2.327 155 Y HA 0.371 4.922 4.550 0.002 0.000 0.336 155 Y C 0.253 176.077 175.900 -0.127 0.000 1.035 155 Y CA -0.242 57.812 58.100 -0.076 0.000 1.165 155 Y CB 0.588 38.904 38.460 -0.240 0.000 1.181 155 Y HN 0.476 nan 8.280 nan 0.000 0.494 156 H N 2.043 121.248 119.070 0.224 0.000 2.690 156 H HA 0.614 5.172 4.556 0.002 0.000 0.368 156 H C -1.215 174.151 175.328 0.064 0.000 1.150 156 H CA -0.949 55.125 56.048 0.042 0.000 1.174 156 H CB 2.417 32.163 29.762 -0.027 0.000 1.684 156 H HN 0.356 nan 8.280 nan 0.000 0.538 157 V N 3.441 123.357 119.914 0.004 0.000 2.577 157 V HA 0.269 4.390 4.120 0.002 0.000 0.303 157 V C -1.144 174.828 176.094 -0.204 0.000 1.042 157 V CA -0.817 61.442 62.300 -0.068 0.000 0.872 157 V CB 1.355 33.113 31.823 -0.109 0.000 0.998 157 V HN 0.605 nan 8.190 nan 0.000 0.423 158 Y N 1.682 122.058 120.300 0.127 0.000 2.485 158 Y HA 0.647 5.199 4.550 0.003 0.000 0.345 158 Y C 0.273 176.409 175.900 0.392 0.000 0.998 158 Y CA -0.750 57.510 58.100 0.267 0.000 1.059 158 Y CB 2.076 40.705 38.460 0.282 0.000 1.234 158 Y HN 0.564 nan 8.280 nan 0.000 0.461 159 E N 1.866 122.362 120.200 0.493 0.000 2.222 159 E HA 0.264 4.615 4.350 0.002 0.000 0.267 159 E C -1.099 175.463 176.600 -0.064 0.000 0.884 159 E CA -1.240 55.302 56.400 0.237 0.000 0.764 159 E CB 2.181 31.935 29.700 0.090 0.000 1.169 159 E HN 0.343 nan 8.360 nan 0.000 0.413 160 K N 2.173 122.181 120.400 -0.654 0.000 2.298 160 K HA 0.045 4.366 4.320 0.002 0.000 0.280 160 K C 0.363 176.685 176.600 -0.464 0.000 1.032 160 K CA -0.175 55.454 56.287 -1.096 0.000 0.958 160 K CB 0.762 32.437 32.500 -1.374 0.000 0.978 160 K HN 0.448 nan 8.250 nan 0.000 0.472 161 Q N 1.796 121.377 119.800 -0.366 0.000 2.431 161 Q HA -0.058 4.283 4.340 0.002 0.000 0.210 161 Q C 0.228 176.135 176.000 -0.155 0.000 0.958 161 Q CA 0.568 56.261 55.803 -0.184 0.000 0.957 161 Q CB 0.139 28.808 28.738 -0.114 0.000 1.007 161 Q HN 0.473 nan 8.270 nan 0.000 0.511 162 Q N 0.000 119.683 119.800 -0.195 0.000 2.315 162 Q HA 0.000 4.341 4.340 0.002 0.000 0.214 162 Q CA 0.000 55.727 55.803 -0.127 0.000 1.022 162 Q CB 0.000 28.665 28.738 -0.123 0.000 1.108 162 Q HN 0.000 nan 8.270 nan 0.000 0.481