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 2f0w_1_A DATA FIRST_RESID 6 DATA SEQUENCE KLHKEPATLI KAIDGDTIKI MYKGQPMTFR LLLVDTPETK HPKKGVEKYG DATA SEQUENCE PEASAFTKKM LENAKKLEVE FDKGQRTDKY GRGLAYIYAD GKMVNEALVR DATA SEQUENCE QGLAKVAYVY KPNNTHEQHL RKSEAQAKKE KLNIWS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.681 176.600 0.134 0.000 0.988 6 K CA 0.000 56.335 56.287 0.081 0.000 0.838 6 K CB 0.000 32.537 32.500 0.062 0.000 1.064 7 L N 2.492 123.799 121.223 0.140 0.000 2.453 7 L HA 0.260 4.582 4.340 -0.029 0.000 0.272 7 L C 0.604 177.612 176.870 0.229 0.000 1.182 7 L CA -0.057 54.901 54.840 0.196 0.000 0.858 7 L CB -0.226 41.935 42.059 0.170 0.000 1.120 7 L HN 0.712 nan 8.230 nan 0.000 0.474 8 H N 0.699 119.842 119.070 0.123 0.000 2.768 8 H HA 0.552 5.091 4.556 -0.029 0.000 0.371 8 H C -1.306 174.081 175.328 0.098 0.000 1.151 8 H CA -1.212 54.888 56.048 0.087 0.000 1.165 8 H CB 1.362 31.173 29.762 0.081 0.000 1.722 8 H HN 0.397 nan 8.280 nan 0.000 0.543 9 K N 2.172 122.498 120.400 -0.124 0.000 2.144 9 K HA 0.294 4.597 4.320 -0.029 0.000 0.270 9 K C -0.619 175.871 176.600 -0.184 0.000 1.005 9 K CA -0.645 55.531 56.287 -0.184 0.000 0.932 9 K CB 1.289 33.690 32.500 -0.165 0.000 1.021 9 K HN 0.660 nan 8.250 nan 0.000 0.462 10 E N 1.698 121.826 120.200 -0.120 0.000 2.312 10 E HA 0.323 4.655 4.350 -0.029 0.000 0.267 10 E C -2.627 173.999 176.600 0.043 0.000 0.894 10 E CA -2.388 54.024 56.400 0.019 0.000 0.773 10 E CB 1.887 31.677 29.700 0.151 0.000 1.241 10 E HN 0.289 nan 8.360 nan 0.000 0.432 11 P HA 0.283 nan 4.420 nan 0.000 0.278 11 P C -1.391 175.939 177.300 0.049 0.000 1.238 11 P CA -0.177 62.942 63.100 0.030 0.000 0.794 11 P CB 1.015 32.725 31.700 0.017 0.000 0.955 12 A N 1.288 124.120 122.820 0.020 0.000 2.602 12 A HA 0.797 5.100 4.320 -0.029 0.000 0.290 12 A C -1.188 176.392 177.584 -0.007 0.000 1.114 12 A CA -0.397 51.653 52.037 0.020 0.000 0.683 12 A CB 1.059 20.038 19.000 -0.035 0.000 1.281 12 A HN 0.382 nan 8.150 nan 0.000 0.416 13 T N 1.084 115.636 114.554 -0.003 0.000 2.881 13 T HA 0.490 4.822 4.350 -0.029 0.000 0.290 13 T C -0.648 174.047 174.700 -0.008 0.000 1.000 13 T CA -0.316 61.781 62.100 -0.005 0.000 0.978 13 T CB 1.142 70.013 68.868 0.005 0.000 0.997 13 T HN 0.807 nan 8.240 nan 0.000 0.443 14 L N 4.330 125.545 121.223 -0.013 0.000 2.453 14 L HA 0.366 4.688 4.340 -0.029 0.000 0.272 14 L C 0.566 177.439 176.870 0.004 0.000 1.182 14 L CA 0.585 55.419 54.840 -0.011 0.000 0.858 14 L CB 0.020 42.070 42.059 -0.014 0.000 1.120 14 L HN 0.755 nan 8.230 nan 0.000 0.474 15 I N 2.454 123.033 120.570 0.014 0.000 2.900 15 I HA 0.185 4.337 4.170 -0.029 0.000 0.251 15 I C 0.361 176.488 176.117 0.016 0.000 1.102 15 I CA 0.067 61.380 61.300 0.021 0.000 1.457 15 I CB 0.072 38.093 38.000 0.036 0.000 1.285 15 I HN 0.572 nan 8.210 nan 0.000 0.459 16 K N 1.016 121.428 120.400 0.019 0.000 2.570 16 K HA 0.548 4.851 4.320 -0.029 0.000 0.256 16 K C -1.588 175.023 176.600 0.018 0.000 0.939 16 K CA -0.542 55.755 56.287 0.017 0.000 0.833 16 K CB 1.930 34.442 32.500 0.020 0.000 1.318 16 K HN 0.068 nan 8.250 nan 0.000 0.433 17 A N 4.615 127.443 122.820 0.013 0.000 2.366 17 A HA 0.398 4.700 4.320 -0.029 0.000 0.272 17 A C 0.570 178.165 177.584 0.018 0.000 1.135 17 A CA -0.408 51.639 52.037 0.016 0.000 0.804 17 A CB 0.085 19.093 19.000 0.014 0.000 1.064 17 A HN 0.826 nan 8.150 nan 0.000 0.499 18 I N 0.404 120.986 120.570 0.020 0.000 2.729 18 I HA 0.130 4.283 4.170 -0.029 0.000 0.256 18 I C 0.658 176.782 176.117 0.012 0.000 1.115 18 I CA 0.943 62.251 61.300 0.014 0.000 1.446 18 I CB 0.216 38.224 38.000 0.012 0.000 1.176 18 I HN 0.913 nan 8.210 nan 0.000 0.446 19 D N -1.738 118.671 120.400 0.015 0.000 3.145 19 D HA 0.076 4.698 4.640 -0.029 0.000 0.345 19 D C 0.972 177.286 176.300 0.024 0.000 1.391 19 D CA 0.183 54.193 54.000 0.017 0.000 0.930 19 D CB 0.025 40.830 40.800 0.009 0.000 1.451 19 D HN -0.073 nan 8.370 nan 0.000 0.555 20 G N -0.497 108.317 108.800 0.023 0.000 2.469 20 G HA2 -0.151 3.791 3.960 -0.029 0.000 0.220 20 G HA3 -0.151 3.791 3.960 -0.029 0.000 0.220 20 G C 0.678 175.591 174.900 0.022 0.000 1.136 20 G CA 1.864 46.981 45.100 0.029 0.000 0.759 20 G HN 0.738 nan 8.290 nan 0.000 0.562 21 D N -1.845 118.561 120.400 0.009 0.000 2.556 21 D HA 0.158 4.780 4.640 -0.029 0.000 0.237 21 D C 0.099 176.407 176.300 0.014 0.000 1.296 21 D CA -0.168 53.836 54.000 0.007 0.000 0.807 21 D CB -0.085 40.711 40.800 -0.008 0.000 1.084 21 D HN 0.024 nan 8.370 nan 0.000 0.510 22 T N 1.696 116.260 114.554 0.017 0.000 2.881 22 T HA 0.598 4.931 4.350 -0.029 0.000 0.291 22 T C -0.097 174.626 174.700 0.038 0.000 0.990 22 T CA -0.747 61.369 62.100 0.025 0.000 0.976 22 T CB 1.482 70.351 68.868 0.001 0.000 0.970 22 T HN 0.273 nan 8.240 nan 0.000 0.438 23 I N -0.761 119.849 120.570 0.067 0.000 2.828 23 I HA 0.753 4.905 4.170 -0.029 0.000 0.302 23 I C -1.190 174.987 176.117 0.100 0.000 1.101 23 I CA -1.390 59.947 61.300 0.062 0.000 1.031 23 I CB 2.441 40.463 38.000 0.038 0.000 1.231 23 I HN 0.256 nan 8.210 nan 0.000 0.427 24 K N 5.718 126.164 120.400 0.076 0.000 2.234 24 K HA 0.678 4.980 4.320 -0.029 0.000 0.277 24 K C -0.739 175.907 176.600 0.077 0.000 1.038 24 K CA -0.351 55.993 56.287 0.096 0.000 0.888 24 K CB 1.500 34.041 32.500 0.069 0.000 1.091 24 K HN 0.665 nan 8.250 nan 0.000 0.467 25 I N -0.801 119.834 120.570 0.107 0.000 2.969 25 I HA 0.518 4.671 4.170 -0.029 0.000 0.307 25 I C -0.970 175.213 176.117 0.109 0.000 1.149 25 I CA -1.409 59.919 61.300 0.047 0.000 1.008 25 I CB 1.938 39.884 38.000 -0.091 0.000 1.232 25 I HN 0.361 nan 8.210 nan 0.000 0.435 26 M N 4.751 124.399 119.600 0.080 0.000 2.108 26 M HA 0.363 4.825 4.480 -0.029 0.000 0.347 26 M C -1.535 174.850 176.300 0.141 0.000 1.326 26 M CA -0.130 55.230 55.300 0.102 0.000 1.126 26 M CB -0.058 32.574 32.600 0.054 0.000 1.606 26 M HN 0.579 nan 8.290 nan 0.000 0.462 27 Y N 4.568 124.913 120.300 0.075 0.000 2.338 27 Y HA 0.377 4.910 4.550 -0.028 0.000 0.333 27 Y C -0.115 175.856 175.900 0.117 0.000 0.968 27 Y CA -0.909 57.249 58.100 0.096 0.000 1.123 27 Y CB 1.009 39.589 38.460 0.201 0.000 1.165 27 Y HN 0.760 nan 8.280 nan 0.000 0.452 28 K N 5.183 125.219 120.400 -0.607 0.000 3.356 28 K HA -0.268 4.034 4.320 -0.029 0.000 0.270 28 K C 0.965 177.476 176.600 -0.147 0.000 0.901 28 K CA 1.128 57.167 56.287 -0.414 0.000 0.688 28 K CB -1.604 30.578 32.500 -0.530 0.000 1.460 28 K HN 1.322 nan 8.250 nan 0.000 0.458 29 G N -0.626 108.132 108.800 -0.070 0.000 2.253 29 G HA2 -0.330 3.612 3.960 -0.029 0.000 0.251 29 G HA3 -0.330 3.612 3.960 -0.029 0.000 0.251 29 G C -0.043 174.871 174.900 0.025 0.000 0.998 29 G CA 0.500 45.590 45.100 -0.016 0.000 0.621 29 G HN 0.420 nan 8.290 nan 0.000 0.524 30 Q N 0.839 120.674 119.800 0.059 0.000 2.342 30 Q HA 0.460 4.783 4.340 -0.029 0.000 0.267 30 Q C -2.697 173.388 176.000 0.141 0.000 1.038 30 Q CA -1.926 53.937 55.803 0.098 0.000 0.832 30 Q CB 2.992 31.803 28.738 0.121 0.000 1.323 30 Q HN 0.207 nan 8.270 nan 0.000 0.448 31 P HA 0.199 nan 4.420 nan 0.000 0.282 31 P C -0.925 176.470 177.300 0.157 0.000 1.262 31 P CA 0.221 63.397 63.100 0.127 0.000 0.773 31 P CB 0.642 32.394 31.700 0.086 0.000 0.879 32 M N 0.996 120.725 119.600 0.215 0.000 2.618 32 M HA 0.402 4.864 4.480 -0.029 0.000 0.281 32 M C -0.230 176.211 176.300 0.236 0.000 1.267 32 M CA -0.577 54.852 55.300 0.217 0.000 0.845 32 M CB 2.345 35.111 32.600 0.277 0.000 1.732 32 M HN 0.016 nan 8.290 nan 0.000 0.461 33 T N 1.386 116.021 114.554 0.136 0.000 2.806 33 T HA 0.630 4.962 4.350 -0.029 0.000 0.290 33 T C -1.116 173.642 174.700 0.096 0.000 0.966 33 T CA -0.102 62.074 62.100 0.126 0.000 1.060 33 T CB 0.312 69.210 68.868 0.050 0.000 0.927 33 T HN 0.235 nan 8.240 nan 0.000 0.485 34 F N 1.844 121.788 119.950 -0.010 0.000 2.508 34 F HA 0.659 5.168 4.527 -0.030 0.000 0.325 34 F C 0.369 176.148 175.800 -0.035 0.000 1.090 34 F CA -1.263 56.717 58.000 -0.033 0.000 0.945 34 F CB 1.836 40.793 39.000 -0.071 0.000 1.156 34 F HN 0.304 nan 8.300 nan 0.000 0.463 35 R N 2.999 123.537 120.500 0.062 0.000 2.445 35 R HA 0.552 4.874 4.340 -0.029 0.000 0.308 35 R C -1.618 174.700 176.300 0.030 0.000 0.961 35 R CA -0.452 55.666 56.100 0.030 0.000 0.862 35 R CB 0.731 31.027 30.300 -0.007 0.000 1.144 35 R HN 0.716 nan 8.270 nan 0.000 0.447 36 L N 5.841 127.073 121.223 0.015 0.000 2.500 36 L HA 0.165 4.488 4.340 -0.029 0.000 0.272 36 L C 0.251 177.093 176.870 -0.047 0.000 1.149 36 L CA -0.156 54.675 54.840 -0.015 0.000 0.897 36 L CB 0.276 42.332 42.059 -0.006 0.000 1.178 36 L HN 0.547 nan 8.230 nan 0.000 0.473 37 L N 5.681 126.825 121.223 -0.133 0.000 2.490 37 L HA -0.040 4.282 4.340 -0.029 0.000 0.274 37 L C 1.095 177.943 176.870 -0.037 0.000 1.201 37 L CA 0.161 54.899 54.840 -0.171 0.000 0.869 37 L CB 0.358 42.094 42.059 -0.539 0.000 1.123 37 L HN 0.694 nan 8.230 nan 0.000 0.484 38 L N 1.831 123.061 121.223 0.011 0.000 4.937 38 L HA -0.193 4.130 4.340 -0.029 0.000 0.422 38 L C -0.212 176.662 176.870 0.007 0.000 1.059 38 L CA 0.399 55.265 54.840 0.043 0.000 1.111 38 L CB -1.897 40.244 42.059 0.136 0.000 2.033 38 L HN 0.571 nan 8.230 nan 0.000 0.708 39 V N -4.300 115.608 119.914 -0.010 0.000 2.962 39 V HA 0.856 4.958 4.120 -0.029 0.000 0.313 39 V C -0.712 175.351 176.094 -0.052 0.000 1.099 39 V CA -0.679 61.599 62.300 -0.036 0.000 0.971 39 V CB 2.780 34.586 31.823 -0.029 0.000 1.028 39 V HN 0.056 nan 8.190 nan 0.000 0.430 40 D N 2.570 122.924 120.400 -0.077 0.000 2.471 40 D HA 0.585 5.207 4.640 -0.029 0.000 0.245 40 D C 0.140 176.392 176.300 -0.080 0.000 1.116 40 D CA 0.109 54.062 54.000 -0.077 0.000 0.853 40 D CB 1.890 42.626 40.800 -0.107 0.000 1.123 40 D HN 1.056 nan 8.370 nan 0.000 0.540 41 T N -0.158 114.360 114.554 -0.060 0.000 2.922 41 T HA 0.680 5.012 4.350 -0.029 0.000 0.285 41 T C -2.411 172.262 174.700 -0.044 0.000 1.005 41 T CA -1.957 60.105 62.100 -0.064 0.000 1.061 41 T CB 1.442 70.284 68.868 -0.045 0.000 1.007 41 T HN -0.062 nan 8.240 nan 0.000 0.502 42 P HA 0.191 nan 4.420 nan 0.000 0.270 42 P C -0.135 177.169 177.300 0.007 0.000 1.223 42 P CA -0.337 62.756 63.100 -0.011 0.000 0.785 42 P CB 0.396 32.101 31.700 0.009 0.000 0.923 43 E N 0.240 120.456 120.200 0.026 0.000 2.266 43 E HA 0.143 4.475 4.350 -0.029 0.000 0.277 43 E C 0.693 177.315 176.600 0.037 0.000 1.018 43 E CA 0.128 56.554 56.400 0.045 0.000 0.840 43 E CB 1.200 30.969 29.700 0.115 0.000 1.082 43 E HN 0.513 nan 8.360 nan 0.000 0.395 44 T N -0.148 114.423 114.554 0.030 0.000 3.038 44 T HA 0.117 4.450 4.350 -0.029 0.000 0.244 44 T C 0.704 175.424 174.700 0.034 0.000 1.016 44 T CA -0.012 62.101 62.100 0.022 0.000 1.098 44 T CB 0.239 69.114 68.868 0.011 0.000 0.954 44 T HN 0.081 nan 8.240 nan 0.000 0.469 45 K N 2.433 122.851 120.400 0.030 0.000 2.244 45 K HA 0.295 4.598 4.320 -0.029 0.000 0.263 45 K C -0.899 175.728 176.600 0.045 0.000 1.103 45 K CA -0.444 55.857 56.287 0.024 0.000 0.966 45 K CB 0.198 32.694 32.500 -0.008 0.000 1.429 45 K HN 0.372 nan 8.250 nan 0.000 0.434 46 H N 3.399 122.456 119.070 -0.021 0.000 2.600 46 H HA 0.264 4.821 4.556 0.001 0.000 0.357 46 H C -1.936 173.383 175.328 -0.016 0.000 1.106 46 H CA -2.322 53.714 56.048 -0.020 0.000 1.193 46 H CB 1.806 31.557 29.762 -0.018 0.000 1.594 46 H HN 0.333 nan 8.280 nan 0.000 0.526 47 P HA -0.104 nan 4.420 nan 0.000 0.205 47 P C 0.693 178.176 177.300 0.305 0.000 1.203 47 P CA 1.090 64.256 63.100 0.110 0.000 0.926 47 P CB 1.067 32.739 31.700 -0.048 0.000 0.767 48 K N -0.151 120.528 120.400 0.465 0.000 1.984 48 K HA -0.048 4.254 4.320 -0.029 0.000 0.219 48 K C 1.378 177.973 176.600 -0.007 0.000 1.033 48 K CA 0.704 57.123 56.287 0.221 0.000 0.983 48 K CB -0.875 31.759 32.500 0.223 0.000 0.762 48 K HN -0.105 nan 8.250 nan 0.000 0.445 49 K N 0.844 120.946 120.400 -0.496 0.000 2.285 49 K HA 0.087 4.390 4.320 -0.029 0.000 0.255 49 K C 0.544 176.948 176.600 -0.328 0.000 1.000 49 K CA 0.529 56.504 56.287 -0.519 0.000 0.887 49 K CB 0.248 32.346 32.500 -0.670 0.000 0.997 49 K HN 0.436 nan 8.250 nan 0.000 0.510 50 G N -0.420 108.278 108.800 -0.170 0.000 2.945 50 G HA2 0.226 4.169 3.960 -0.029 0.000 0.156 50 G HA3 0.226 4.169 3.960 -0.029 0.000 0.156 50 G C -0.872 174.006 174.900 -0.037 0.000 1.375 50 G CA -0.585 44.483 45.100 -0.053 0.000 1.039 50 G HN 0.422 nan 8.290 nan 0.000 0.586 51 V N 1.982 121.881 119.914 -0.025 0.000 2.506 51 V HA 0.002 4.105 4.120 -0.029 0.000 0.296 51 V C 0.531 176.595 176.094 -0.050 0.000 1.004 51 V CA 0.665 62.949 62.300 -0.026 0.000 1.150 51 V CB -0.549 31.254 31.823 -0.033 0.000 0.911 51 V HN 0.575 nan 8.190 nan 0.000 0.476 52 E N 3.839 124.017 120.200 -0.037 0.000 2.369 52 E HA 0.289 4.622 4.350 -0.029 0.000 0.255 52 E C -0.112 176.448 176.600 -0.068 0.000 1.172 52 E CA -0.907 55.462 56.400 -0.053 0.000 0.932 52 E CB 0.940 30.622 29.700 -0.029 0.000 1.040 52 E HN 0.507 nan 8.360 nan 0.000 0.454 53 K N 0.596 120.942 120.400 -0.091 0.000 2.368 53 K HA -0.011 4.292 4.320 -0.029 0.000 0.282 53 K C -1.013 175.515 176.600 -0.120 0.000 1.035 53 K CA 0.249 56.408 56.287 -0.212 0.000 0.973 53 K CB 0.050 32.387 32.500 -0.272 0.000 0.957 53 K HN 0.571 nan 8.250 nan 0.000 0.474 54 Y N 0.373 120.627 120.300 -0.076 0.000 4.884 54 Y HA -0.285 4.242 4.550 -0.038 0.000 0.276 54 Y C 1.375 177.233 175.900 -0.069 0.000 0.915 54 Y CA 1.047 59.097 58.100 -0.083 0.000 1.768 54 Y CB -2.061 36.322 38.460 -0.128 0.000 1.172 54 Y HN 0.856 nan 8.280 nan 0.000 0.470 55 G N 0.453 109.274 108.800 0.035 0.000 2.545 55 G HA2 -0.236 3.707 3.960 -0.029 0.000 0.217 55 G HA3 -0.236 3.707 3.960 -0.029 0.000 0.217 55 G C -0.474 174.438 174.900 0.021 0.000 1.218 55 G CA 1.821 46.932 45.100 0.019 0.000 0.787 55 G HN 0.394 nan 8.290 nan 0.000 0.571 56 P HA -0.038 nan 4.420 nan 0.000 0.216 56 P C 1.492 178.815 177.300 0.038 0.000 1.150 56 P CA 1.451 64.558 63.100 0.012 0.000 0.837 56 P CB 0.036 31.730 31.700 -0.010 0.000 0.786 57 E N -0.435 119.798 120.200 0.054 0.000 2.047 57 E HA -0.093 4.240 4.350 -0.029 0.000 0.191 57 E C 2.174 178.836 176.600 0.104 0.000 0.987 57 E CA 1.441 57.898 56.400 0.095 0.000 0.799 57 E CB -1.139 28.648 29.700 0.146 0.000 0.752 57 E HN 0.102 nan 8.360 nan 0.000 0.449 58 A N 0.659 123.518 122.820 0.065 0.000 2.019 58 A HA -0.181 4.121 4.320 -0.029 0.000 0.219 58 A C 2.251 179.893 177.584 0.097 0.000 1.164 58 A CA 1.915 53.971 52.037 0.032 0.000 0.644 58 A CB -0.654 18.333 19.000 -0.022 0.000 0.805 58 A HN 0.321 nan 8.150 nan 0.000 0.449 59 S N -0.700 115.046 115.700 0.077 0.000 2.470 59 S HA 0.300 4.753 4.470 -0.029 0.000 0.225 59 S C 1.942 176.592 174.600 0.083 0.000 1.006 59 S CA 0.922 59.164 58.200 0.070 0.000 0.934 59 S CB -0.258 62.966 63.200 0.040 0.000 0.778 59 S HN 0.741 nan 8.310 nan 0.000 0.517 60 A N 1.019 123.897 122.820 0.096 0.000 1.930 60 A HA 0.194 4.496 4.320 -0.029 0.000 0.215 60 A C 1.820 179.461 177.584 0.095 0.000 1.176 60 A CA 0.840 52.924 52.037 0.078 0.000 0.632 60 A CB -0.998 18.043 19.000 0.067 0.000 0.819 60 A HN 0.545 nan 8.150 nan 0.000 0.445 61 F N 1.461 121.411 119.950 -0.001 0.000 2.046 61 F HA -0.212 4.299 4.527 -0.026 0.000 0.297 61 F C 2.565 178.359 175.800 -0.010 0.000 1.123 61 F CA 2.548 60.545 58.000 -0.005 0.000 1.199 61 F CB -0.656 38.340 39.000 -0.007 0.000 0.972 61 F HN 0.213 nan 8.300 nan 0.000 0.474 62 T N 0.524 115.236 114.554 0.263 0.000 2.684 62 T HA -0.266 4.067 4.350 -0.029 0.000 0.267 62 T C 1.982 176.694 174.700 0.020 0.000 1.036 62 T CA 1.780 63.963 62.100 0.138 0.000 1.148 62 T CB -0.400 68.544 68.868 0.127 0.000 0.863 62 T HN 0.261 nan 8.240 nan 0.000 0.436 63 K N 1.106 121.518 120.400 0.020 0.000 2.009 63 K HA -0.183 4.119 4.320 -0.029 0.000 0.210 63 K C 2.232 178.805 176.600 -0.045 0.000 1.049 63 K CA 1.561 57.843 56.287 -0.007 0.000 0.929 63 K CB -0.075 32.428 32.500 0.005 0.000 0.714 63 K HN 0.213 nan 8.250 nan 0.000 0.440 64 K N 0.342 120.695 120.400 -0.077 0.000 2.026 64 K HA -0.136 4.166 4.320 -0.029 0.000 0.208 64 K C 2.228 178.740 176.600 -0.147 0.000 1.048 64 K CA 1.847 58.067 56.287 -0.113 0.000 0.929 64 K CB -0.174 32.241 32.500 -0.141 0.000 0.713 64 K HN 0.229 nan 8.250 nan 0.000 0.439 65 M N 0.869 120.336 119.600 -0.222 0.000 2.108 65 M HA -0.194 4.269 4.480 -0.029 0.000 0.261 65 M C 1.744 177.981 176.300 -0.105 0.000 1.066 65 M CA 1.650 56.825 55.300 -0.209 0.000 1.107 65 M CB 0.018 32.458 32.600 -0.266 0.000 1.356 65 M HN 0.108 nan 8.290 nan 0.000 0.406 66 L N -0.641 120.539 121.223 -0.073 0.000 2.109 66 L HA -0.131 4.192 4.340 -0.029 0.000 0.207 66 L C 2.152 178.998 176.870 -0.040 0.000 1.086 66 L CA 1.162 55.975 54.840 -0.045 0.000 0.760 66 L CB -0.756 41.284 42.059 -0.031 0.000 0.910 66 L HN 0.351 nan 8.230 nan 0.000 0.437 67 E N 0.136 120.310 120.200 -0.043 0.000 2.208 67 E HA -0.127 4.206 4.350 -0.029 0.000 0.193 67 E C 1.410 177.989 176.600 -0.035 0.000 0.988 67 E CA 0.609 56.989 56.400 -0.033 0.000 0.828 67 E CB -0.011 29.671 29.700 -0.030 0.000 0.763 67 E HN 0.456 nan 8.360 nan 0.000 0.478 68 N N 0.537 119.209 118.700 -0.047 0.000 2.412 68 N HA 0.048 4.770 4.740 -0.029 0.000 0.184 68 N C 0.089 175.577 175.510 -0.036 0.000 1.101 68 N CA 0.194 53.217 53.050 -0.044 0.000 0.881 68 N CB 0.300 38.751 38.487 -0.060 0.000 0.969 68 N HN 0.021 nan 8.380 nan 0.000 0.459 69 A N 0.944 123.744 122.820 -0.034 0.000 2.351 69 A HA 0.190 4.493 4.320 -0.029 0.000 0.257 69 A C 1.126 178.701 177.584 -0.015 0.000 1.087 69 A CA -0.266 51.757 52.037 -0.023 0.000 0.798 69 A CB 0.757 19.746 19.000 -0.018 0.000 1.033 69 A HN 0.101 nan 8.150 nan 0.000 0.488 70 K N 0.335 120.728 120.400 -0.010 0.000 2.167 70 K HA 0.024 4.327 4.320 -0.029 0.000 0.203 70 K C 0.026 176.623 176.600 -0.005 0.000 1.052 70 K CA 1.061 57.343 56.287 -0.008 0.000 0.956 70 K CB 0.049 32.546 32.500 -0.006 0.000 0.735 70 K HN 0.554 nan 8.250 nan 0.000 0.451 71 K N 1.002 121.401 120.400 -0.001 0.000 2.565 71 K HA 0.334 4.636 4.320 -0.029 0.000 0.249 71 K C -1.652 174.954 176.600 0.010 0.000 0.958 71 K CA -0.387 55.901 56.287 0.002 0.000 0.806 71 K CB 2.049 34.550 32.500 0.003 0.000 1.194 71 K HN -0.108 nan 8.250 nan 0.000 0.434 72 L N 2.805 124.030 121.223 0.004 0.000 2.295 72 L HA 0.406 4.729 4.340 -0.029 0.000 0.285 72 L C -0.741 176.133 176.870 0.006 0.000 1.035 72 L CA -0.029 54.813 54.840 0.003 0.000 0.806 72 L CB 1.191 43.236 42.059 -0.023 0.000 1.214 72 L HN 0.614 nan 8.230 nan 0.000 0.426 73 E N 2.649 122.870 120.200 0.035 0.000 2.317 73 E HA 0.553 4.885 4.350 -0.029 0.000 0.270 73 E C -1.473 175.143 176.600 0.027 0.000 0.885 73 E CA -0.857 55.558 56.400 0.025 0.000 0.760 73 E CB 2.795 32.503 29.700 0.013 0.000 1.227 73 E HN 0.346 nan 8.360 nan 0.000 0.434 74 V N -0.951 118.922 119.914 -0.069 0.000 2.555 74 V HA 0.591 4.693 4.120 -0.029 0.000 0.302 74 V C -0.473 175.529 176.094 -0.154 0.000 1.038 74 V CA -0.685 61.497 62.300 -0.197 0.000 0.887 74 V CB 1.692 33.188 31.823 -0.545 0.000 0.991 74 V HN 0.763 nan 8.190 nan 0.000 0.434 75 E N 3.210 123.383 120.200 -0.045 0.000 2.186 75 E HA 0.487 4.820 4.350 -0.029 0.000 0.255 75 E C -1.458 175.181 176.600 0.066 0.000 0.881 75 E CA -0.674 55.788 56.400 0.102 0.000 0.752 75 E CB 1.060 31.039 29.700 0.465 0.000 1.176 75 E HN 0.678 nan 8.360 nan 0.000 0.421 76 F N 2.244 122.282 119.950 0.146 0.000 2.459 76 F HA 0.123 4.632 4.527 -0.030 0.000 0.346 76 F C 1.290 177.189 175.800 0.165 0.000 1.128 76 F CA 0.065 58.133 58.000 0.114 0.000 1.268 76 F CB 0.518 39.566 39.000 0.080 0.000 1.161 76 F HN 0.477 nan 8.300 nan 0.000 0.583 77 D N 0.766 121.358 120.400 0.320 0.000 2.496 77 D HA 0.196 4.819 4.640 -0.029 0.000 0.283 77 D C 0.496 176.911 176.300 0.191 0.000 1.214 77 D CA -0.209 53.948 54.000 0.261 0.000 1.089 77 D CB 0.846 41.775 40.800 0.214 0.000 1.141 77 D HN 0.474 nan 8.370 nan 0.000 0.580 78 K N -0.617 119.863 120.400 0.133 0.000 2.374 78 K HA 0.343 4.646 4.320 -0.029 0.000 0.196 78 K C 0.976 177.617 176.600 0.069 0.000 1.023 78 K CA -0.411 55.934 56.287 0.097 0.000 1.103 78 K CB 0.779 33.325 32.500 0.076 0.000 0.848 78 K HN 0.220 nan 8.250 nan 0.000 0.528 79 G N 0.779 109.621 108.800 0.069 0.000 2.882 79 G HA2 0.114 4.057 3.960 -0.029 0.000 0.164 79 G HA3 0.114 4.057 3.960 -0.029 0.000 0.164 79 G C -0.807 174.103 174.900 0.017 0.000 1.429 79 G CA -0.659 44.467 45.100 0.044 0.000 1.059 79 G HN 0.074 nan 8.290 nan 0.000 0.581 80 Q N -0.139 119.662 119.800 0.002 0.000 2.330 80 Q HA 0.283 4.605 4.340 -0.029 0.000 0.279 80 Q C 1.046 177.032 176.000 -0.025 0.000 1.024 80 Q CA 0.418 56.204 55.803 -0.029 0.000 0.900 80 Q CB 0.996 29.711 28.738 -0.038 0.000 1.221 80 Q HN 0.441 nan 8.270 nan 0.000 0.396 81 R N 0.637 121.087 120.500 -0.084 0.000 2.334 81 R HA 0.092 4.415 4.340 -0.029 0.000 0.216 81 R C 0.019 176.280 176.300 -0.065 0.000 0.905 81 R CA 0.500 56.544 56.100 -0.093 0.000 1.064 81 R CB 0.399 30.396 30.300 -0.505 0.000 1.046 81 R HN 0.768 nan 8.270 nan 0.000 0.508 82 T N -1.220 113.283 114.554 -0.086 0.000 2.909 82 T HA 0.294 4.627 4.350 -0.029 0.000 0.299 82 T C -0.767 173.888 174.700 -0.074 0.000 1.073 82 T CA -1.186 60.853 62.100 -0.100 0.000 0.999 82 T CB 2.458 71.261 68.868 -0.109 0.000 1.098 82 T HN 0.001 nan 8.240 nan 0.000 0.477 83 D N 0.676 121.041 120.400 -0.059 0.000 2.506 83 D HA 0.238 4.861 4.640 -0.029 0.000 0.272 83 D C 1.325 177.586 176.300 -0.064 0.000 1.214 83 D CA -1.053 52.925 54.000 -0.037 0.000 1.067 83 D CB 0.800 41.619 40.800 0.032 0.000 1.117 83 D HN 0.760 nan 8.370 nan 0.000 0.578 84 K N -0.892 119.434 120.400 -0.124 0.000 2.442 84 K HA -0.162 4.140 4.320 -0.029 0.000 0.198 84 K C 0.536 176.910 176.600 -0.377 0.000 1.044 84 K CA 0.973 57.098 56.287 -0.270 0.000 0.948 84 K CB -0.459 31.814 32.500 -0.379 0.000 0.762 84 K HN 0.429 nan 8.250 nan 0.000 0.472 85 Y N 0.492 120.760 120.300 -0.054 0.000 2.457 85 Y HA 0.243 4.776 4.550 -0.028 0.000 0.263 85 Y C 1.365 177.234 175.900 -0.052 0.000 1.164 85 Y CA 0.257 58.329 58.100 -0.046 0.000 1.274 85 Y CB 0.903 39.338 38.460 -0.042 0.000 1.097 85 Y HN 0.356 nan 8.280 nan 0.000 0.523 86 G N 0.900 109.716 108.800 0.028 0.000 2.136 86 G HA2 -0.281 3.662 3.960 -0.029 0.000 0.242 86 G HA3 -0.281 3.662 3.960 -0.029 0.000 0.242 86 G C 0.122 174.996 174.900 -0.044 0.000 0.989 86 G CA -0.457 44.635 45.100 -0.013 0.000 0.682 86 G HN 0.320 nan 8.290 nan 0.000 0.522 87 R N 0.405 120.881 120.500 -0.041 0.000 2.357 87 R HA 0.514 4.837 4.340 -0.029 0.000 0.296 87 R C 1.138 177.260 176.300 -0.297 0.000 1.052 87 R CA -0.072 55.943 56.100 -0.141 0.000 0.988 87 R CB 0.966 31.226 30.300 -0.067 0.000 1.025 87 R HN 0.306 nan 8.270 nan 0.000 0.469 88 G N 2.697 111.085 108.800 -0.687 0.000 2.484 88 G HA2 0.140 4.083 3.960 -0.029 0.000 0.235 88 G HA3 0.140 4.083 3.960 -0.029 0.000 0.235 88 G C -0.253 174.341 174.900 -0.510 0.000 1.282 88 G CA -0.418 44.070 45.100 -1.020 0.000 0.857 88 G HN 0.386 nan 8.290 nan 0.000 0.571 89 L N 1.741 122.879 121.223 -0.142 0.000 2.316 89 L HA 0.674 4.997 4.340 -0.029 0.000 0.280 89 L C 0.321 177.200 176.870 0.015 0.000 1.006 89 L CA -0.453 54.369 54.840 -0.030 0.000 0.836 89 L CB 1.247 43.302 42.059 -0.007 0.000 1.221 89 L HN 0.762 nan 8.230 nan 0.000 0.418 90 A N 2.442 125.219 122.820 -0.071 0.000 2.581 90 A HA 0.741 5.043 4.320 -0.029 0.000 0.290 90 A C -2.006 175.397 177.584 -0.302 0.000 1.119 90 A CA -0.525 51.386 52.037 -0.210 0.000 0.670 90 A CB 1.072 19.931 19.000 -0.235 0.000 1.280 90 A HN 0.411 nan 8.150 nan 0.000 0.425 91 Y N 0.638 120.940 120.300 0.003 0.000 2.313 91 Y HA 0.566 5.098 4.550 -0.030 0.000 0.332 91 Y C 0.408 176.217 175.900 -0.151 0.000 1.071 91 Y CA -0.497 57.573 58.100 -0.050 0.000 1.169 91 Y CB 0.964 39.470 38.460 0.077 0.000 1.192 91 Y HN 0.347 nan 8.280 nan 0.000 0.487 92 I N 4.316 124.806 120.570 -0.133 0.000 2.441 92 I HA 0.266 4.418 4.170 -0.029 0.000 0.295 92 I C -0.995 174.949 176.117 -0.289 0.000 0.994 92 I CA -1.213 60.001 61.300 -0.144 0.000 1.144 92 I CB 1.361 39.291 38.000 -0.118 0.000 1.314 92 I HN 0.543 nan 8.210 nan 0.000 0.445 93 Y N 3.408 123.693 120.300 -0.024 0.000 2.393 93 Y HA 0.621 5.155 4.550 -0.027 0.000 0.341 93 Y C 0.326 176.209 175.900 -0.028 0.000 0.988 93 Y CA -0.915 57.175 58.100 -0.016 0.000 1.078 93 Y CB 2.072 40.523 38.460 -0.016 0.000 1.203 93 Y HN 0.606 nan 8.280 nan 0.000 0.453 94 A N 2.461 125.345 122.820 0.107 0.000 2.267 94 A HA 0.499 4.802 4.320 -0.029 0.000 0.315 94 A C -0.440 177.178 177.584 0.056 0.000 1.297 94 A CA -0.718 51.349 52.037 0.049 0.000 0.865 94 A CB -0.007 18.993 19.000 0.001 0.000 1.165 94 A HN 0.905 nan 8.150 nan 0.000 0.513 95 D N 2.165 122.591 120.400 0.044 0.000 2.686 95 D HA -0.225 4.397 4.640 -0.029 0.000 0.235 95 D C 1.202 177.532 176.300 0.050 0.000 1.160 95 D CA 2.432 56.451 54.000 0.032 0.000 0.645 95 D CB -1.211 39.597 40.800 0.013 0.000 1.039 95 D HN 1.855 nan 8.370 nan 0.000 0.423 96 G N -0.583 108.268 108.800 0.086 0.000 2.179 96 G HA2 -0.367 3.576 3.960 -0.029 0.000 0.260 96 G HA3 -0.367 3.576 3.960 -0.029 0.000 0.260 96 G C 0.341 175.359 174.900 0.197 0.000 0.977 96 G CA 0.636 45.792 45.100 0.093 0.000 0.641 96 G HN 0.485 nan 8.290 nan 0.000 0.533 97 K N 0.445 120.952 120.400 0.179 0.000 2.213 97 K HA 0.508 4.810 4.320 -0.029 0.000 0.270 97 K C 0.420 177.071 176.600 0.085 0.000 1.002 97 K CA -0.799 55.573 56.287 0.141 0.000 0.868 97 K CB 0.755 33.295 32.500 0.067 0.000 1.093 97 K HN 0.209 nan 8.250 nan 0.000 0.454 98 M N 5.260 124.840 119.600 -0.032 0.000 2.364 98 M HA -0.037 4.425 4.480 -0.029 0.000 0.342 98 M C 0.910 177.097 176.300 -0.187 0.000 1.601 98 M CA -0.047 55.004 55.300 -0.414 0.000 1.156 98 M CB 0.751 33.052 32.600 -0.499 0.000 1.912 98 M HN 0.496 nan 8.290 nan 0.000 0.460 99 V N 4.871 124.690 119.914 -0.159 0.000 2.380 99 V HA -0.350 3.752 4.120 -0.029 0.000 0.251 99 V C 1.625 177.707 176.094 -0.019 0.000 1.063 99 V CA 2.353 64.636 62.300 -0.028 0.000 1.055 99 V CB -1.118 30.694 31.823 -0.019 0.000 0.657 99 V HN 0.820 nan 8.190 nan 0.000 0.455 100 N N 0.102 118.761 118.700 -0.068 0.000 2.120 100 N HA -0.169 4.554 4.740 -0.029 0.000 0.188 100 N C 1.906 177.384 175.510 -0.053 0.000 1.024 100 N CA 1.381 54.416 53.050 -0.024 0.000 0.852 100 N CB -0.365 38.156 38.487 0.057 0.000 1.003 100 N HN 0.538 nan 8.380 nan 0.000 0.424 101 E N 0.831 120.972 120.200 -0.098 0.000 2.072 101 E HA -0.020 4.313 4.350 -0.029 0.000 0.190 101 E C 1.787 178.332 176.600 -0.092 0.000 0.982 101 E CA 0.768 57.081 56.400 -0.146 0.000 0.803 101 E CB -0.081 29.477 29.700 -0.235 0.000 0.755 101 E HN 0.288 nan 8.360 nan 0.000 0.453 102 A N 1.721 124.529 122.820 -0.019 0.000 1.892 102 A HA -0.201 4.102 4.320 -0.029 0.000 0.218 102 A C 2.420 179.965 177.584 -0.065 0.000 1.188 102 A CA 1.518 53.594 52.037 0.067 0.000 0.631 102 A CB -0.909 18.237 19.000 0.244 0.000 0.822 102 A HN 0.317 nan 8.150 nan 0.000 0.447 103 L N -0.708 120.448 121.223 -0.112 0.000 2.042 103 L HA -0.199 4.124 4.340 -0.029 0.000 0.210 103 L C 2.561 179.277 176.870 -0.256 0.000 1.076 103 L CA 1.378 56.025 54.840 -0.321 0.000 0.749 103 L CB -0.491 41.467 42.059 -0.168 0.000 0.893 103 L HN 0.286 nan 8.230 nan 0.000 0.432 104 V N -0.522 119.307 119.914 -0.142 0.000 2.379 104 V HA -0.230 3.872 4.120 -0.029 0.000 0.245 104 V C 2.591 178.645 176.094 -0.066 0.000 1.044 104 V CA 1.597 63.847 62.300 -0.085 0.000 1.036 104 V CB -0.544 31.240 31.823 -0.065 0.000 0.664 104 V HN 0.396 nan 8.190 nan 0.000 0.453 105 R N 0.558 121.006 120.500 -0.087 0.000 2.120 105 R HA -0.123 4.200 4.340 -0.029 0.000 0.234 105 R C 2.008 178.275 176.300 -0.055 0.000 1.123 105 R CA 1.430 57.496 56.100 -0.057 0.000 0.975 105 R CB -0.417 29.858 30.300 -0.042 0.000 0.866 105 R HN 0.408 nan 8.270 nan 0.000 0.446 106 Q N -0.480 119.243 119.800 -0.129 0.000 2.365 106 Q HA 0.187 4.510 4.340 -0.029 0.000 0.203 106 Q C 0.538 176.435 176.000 -0.173 0.000 0.929 106 Q CA 0.783 56.487 55.803 -0.165 0.000 0.948 106 Q CB 0.444 28.967 28.738 -0.359 0.000 1.043 106 Q HN 0.589 nan 8.270 nan 0.000 0.505 107 G N 1.247 109.983 108.800 -0.108 0.000 2.198 107 G HA2 -0.258 3.684 3.960 -0.029 0.000 0.260 107 G HA3 -0.258 3.684 3.960 -0.029 0.000 0.260 107 G C 0.487 175.157 174.900 -0.382 0.000 1.025 107 G CA 0.442 45.451 45.100 -0.150 0.000 0.769 107 G HN 0.428 nan 8.290 nan 0.000 0.507 108 L N -0.733 120.283 121.223 -0.345 0.000 2.728 108 L HA 0.645 4.967 4.340 -0.029 0.000 0.238 108 L C 1.045 177.755 176.870 -0.267 0.000 1.143 108 L CA 0.549 55.180 54.840 -0.349 0.000 0.937 108 L CB 0.225 42.048 42.059 -0.394 0.000 1.225 108 L HN 0.597 nan 8.230 nan 0.000 0.507 109 A N -0.055 122.625 122.820 -0.234 0.000 2.589 109 A HA 0.645 4.948 4.320 -0.029 0.000 0.296 109 A C -1.166 176.354 177.584 -0.108 0.000 1.062 109 A CA -0.651 51.288 52.037 -0.162 0.000 0.686 109 A CB 1.526 20.453 19.000 -0.121 0.000 1.282 109 A HN 0.020 nan 8.150 nan 0.000 0.404 110 K N 0.550 120.893 120.400 -0.095 0.000 2.118 110 K HA 0.599 4.902 4.320 -0.029 0.000 0.254 110 K C -0.558 176.024 176.600 -0.030 0.000 0.961 110 K CA -0.701 55.589 56.287 0.004 0.000 0.876 110 K CB 1.975 34.462 32.500 -0.022 0.000 1.077 110 K HN 0.450 nan 8.250 nan 0.000 0.440 111 V N 3.141 123.055 119.914 0.000 0.000 2.529 111 V HA 0.039 4.141 4.120 -0.029 0.000 0.292 111 V C 0.640 176.651 176.094 -0.138 0.000 1.028 111 V CA -0.166 62.108 62.300 -0.044 0.000 1.074 111 V CB 0.523 32.335 31.823 -0.018 0.000 0.958 111 V HN 0.920 nan 8.190 nan 0.000 0.481 112 A N 5.317 128.041 122.820 -0.159 0.000 2.387 112 A HA 0.370 4.673 4.320 -0.029 0.000 0.251 112 A C -0.252 177.144 177.584 -0.315 0.000 1.113 112 A CA -0.160 51.708 52.037 -0.282 0.000 0.794 112 A CB -0.014 18.908 19.000 -0.130 0.000 1.069 112 A HN 0.731 nan 8.150 nan 0.000 0.506 113 Y N -0.462 119.788 120.300 -0.084 0.000 2.442 113 Y HA 0.353 4.880 4.550 -0.038 0.000 0.330 113 Y C 0.430 176.091 175.900 -0.398 0.000 1.129 113 Y CA -0.314 57.659 58.100 -0.212 0.000 1.365 113 Y CB 0.471 38.807 38.460 -0.207 0.000 1.233 113 Y HN 0.278 nan 8.280 nan 0.000 0.529 114 V N 4.350 124.119 119.914 -0.242 0.000 2.481 114 V HA 0.166 4.269 4.120 -0.029 0.000 0.286 114 V C -0.831 175.012 176.094 -0.419 0.000 1.042 114 V CA -1.044 61.114 62.300 -0.237 0.000 0.928 114 V CB 0.610 32.395 31.823 -0.063 0.000 0.986 114 V HN 0.510 nan 8.190 nan 0.000 0.462 115 Y N 2.876 123.221 120.300 0.075 0.000 2.464 115 Y HA 0.468 4.999 4.550 -0.031 0.000 0.326 115 Y C 0.427 176.356 175.900 0.049 0.000 0.969 115 Y CA -1.103 57.031 58.100 0.056 0.000 1.270 115 Y CB 1.083 39.572 38.460 0.047 0.000 1.103 115 Y HN 0.512 nan 8.280 nan 0.000 0.491 116 K N 4.625 125.119 120.400 0.158 0.000 2.485 116 K HA 0.056 4.359 4.320 -0.029 0.000 0.277 116 K C -1.661 175.010 176.600 0.118 0.000 0.990 116 K CA -0.797 55.559 56.287 0.114 0.000 0.994 116 K CB 0.469 33.017 32.500 0.080 0.000 0.906 116 K HN 0.343 nan 8.250 nan 0.000 0.488 117 P HA 0.104 nan 4.420 nan 0.000 0.266 117 P C -0.891 176.463 177.300 0.091 0.000 1.381 117 P CA -0.023 63.125 63.100 0.079 0.000 0.940 117 P CB 0.412 32.148 31.700 0.060 0.000 1.435 118 N N 2.844 121.610 118.700 0.110 0.000 2.895 118 N HA 0.043 4.765 4.740 -0.029 0.000 0.277 118 N C 0.441 176.031 175.510 0.133 0.000 1.185 118 N CA 0.214 53.333 53.050 0.115 0.000 1.106 118 N CB -0.501 38.047 38.487 0.101 0.000 1.422 118 N HN 0.306 nan 8.380 nan 0.000 0.521 119 N N -1.193 117.587 118.700 0.132 0.000 2.261 119 N HA 0.001 4.724 4.740 -0.029 0.000 0.241 119 N C 0.312 175.886 175.510 0.106 0.000 1.374 119 N CA -0.220 52.909 53.050 0.132 0.000 0.802 119 N CB -0.254 38.288 38.487 0.091 0.000 1.339 119 N HN -0.153 nan 8.380 nan 0.000 0.498 120 T N -0.017 114.580 114.554 0.073 0.000 2.803 120 T HA -0.089 4.244 4.350 -0.029 0.000 0.269 120 T C 0.455 175.063 174.700 -0.154 0.000 1.052 120 T CA 1.288 63.340 62.100 -0.081 0.000 1.136 120 T CB -0.250 68.499 68.868 -0.197 0.000 0.864 120 T HN 0.406 nan 8.240 nan 0.000 0.467 121 H N 0.271 119.362 119.070 0.036 0.000 2.487 121 H HA 0.318 4.856 4.556 -0.030 0.000 0.290 121 H C 1.691 177.052 175.328 0.056 0.000 1.081 121 H CA -0.261 55.764 56.048 -0.037 0.000 1.116 121 H CB 0.041 29.633 29.762 -0.283 0.000 1.560 121 H HN 0.512 nan 8.280 nan 0.000 0.548 122 E N 0.811 121.110 120.200 0.164 0.000 2.085 122 E HA -0.179 4.154 4.350 -0.029 0.000 0.194 122 E C 1.607 178.263 176.600 0.093 0.000 0.994 122 E CA 0.879 57.350 56.400 0.120 0.000 0.801 122 E CB 0.462 30.215 29.700 0.087 0.000 0.743 122 E HN 0.306 nan 8.360 nan 0.000 0.453 123 Q N -0.291 119.570 119.800 0.102 0.000 2.046 123 Q HA -0.180 4.143 4.340 -0.029 0.000 0.200 123 Q C 2.158 178.228 176.000 0.117 0.000 0.975 123 Q CA 1.545 57.400 55.803 0.086 0.000 0.836 123 Q CB -0.479 28.305 28.738 0.077 0.000 0.896 123 Q HN 0.436 nan 8.270 nan 0.000 0.428 124 H N 1.000 120.088 119.070 0.029 0.000 2.319 124 H HA -0.083 4.457 4.556 -0.028 0.000 0.297 124 H C 2.033 177.360 175.328 -0.002 0.000 1.097 124 H CA 1.668 57.719 56.048 0.005 0.000 1.285 124 H CB -0.440 29.315 29.762 -0.013 0.000 1.368 124 H HN 0.116 nan 8.280 nan 0.000 0.495 125 L N -0.219 120.966 121.223 -0.063 0.000 2.046 125 L HA -0.166 4.156 4.340 -0.029 0.000 0.208 125 L C 2.845 179.669 176.870 -0.077 0.000 1.077 125 L CA 1.527 56.285 54.840 -0.138 0.000 0.747 125 L CB -0.402 41.641 42.059 -0.028 0.000 0.896 125 L HN 0.294 nan 8.230 nan 0.000 0.432 126 R N -0.308 120.180 120.500 -0.019 0.000 2.092 126 R HA -0.161 4.162 4.340 -0.029 0.000 0.231 126 R C 2.296 178.573 176.300 -0.038 0.000 1.119 126 R CA 0.949 57.036 56.100 -0.023 0.000 0.970 126 R CB -0.001 30.297 30.300 -0.003 0.000 0.864 126 R HN 0.086 nan 8.270 nan 0.000 0.440 127 K N 0.217 120.607 120.400 -0.016 0.000 2.020 127 K HA -0.067 4.235 4.320 -0.029 0.000 0.212 127 K C 2.050 178.622 176.600 -0.047 0.000 1.050 127 K CA 1.805 58.086 56.287 -0.009 0.000 0.929 127 K CB -0.526 32.011 32.500 0.063 0.000 0.714 127 K HN -0.027 nan 8.250 nan 0.000 0.443 128 S N 0.500 116.148 115.700 -0.087 0.000 2.399 128 S HA -0.137 4.315 4.470 -0.029 0.000 0.231 128 S C 1.851 176.404 174.600 -0.078 0.000 1.022 128 S CA 1.131 59.273 58.200 -0.096 0.000 0.983 128 S CB -0.132 62.969 63.200 -0.165 0.000 0.803 128 S HN 0.394 nan 8.310 nan 0.000 0.480 129 E N 1.100 121.255 120.200 -0.075 0.000 2.106 129 E HA -0.081 4.252 4.350 -0.029 0.000 0.192 129 E C 2.106 178.582 176.600 -0.207 0.000 0.984 129 E CA 0.818 57.179 56.400 -0.065 0.000 0.806 129 E CB -0.165 29.520 29.700 -0.024 0.000 0.750 129 E HN 0.491 nan 8.360 nan 0.000 0.458 130 A N 0.738 123.445 122.820 -0.188 0.000 1.930 130 A HA -0.226 4.077 4.320 -0.029 0.000 0.217 130 A C 2.084 179.549 177.584 -0.199 0.000 1.175 130 A CA 1.601 53.502 52.037 -0.226 0.000 0.627 130 A CB -0.467 18.445 19.000 -0.146 0.000 0.815 130 A HN 0.236 nan 8.150 nan 0.000 0.443 131 Q N -0.043 119.679 119.800 -0.130 0.000 2.016 131 Q HA -0.007 4.316 4.340 -0.029 0.000 0.200 131 Q C 2.106 178.050 176.000 -0.093 0.000 0.978 131 Q CA 2.246 57.994 55.803 -0.091 0.000 0.833 131 Q CB -0.681 28.026 28.738 -0.053 0.000 0.895 131 Q HN 0.528 nan 8.270 nan 0.000 0.427 132 A N 0.707 123.479 122.820 -0.080 0.000 1.978 132 A HA -0.217 4.086 4.320 -0.029 0.000 0.220 132 A C 1.942 179.473 177.584 -0.088 0.000 1.170 132 A CA 1.648 53.681 52.037 -0.007 0.000 0.636 132 A CB -0.475 18.596 19.000 0.120 0.000 0.810 132 A HN 0.314 nan 8.150 nan 0.000 0.448 133 K N 0.074 120.214 120.400 -0.432 0.000 1.985 133 K HA -0.201 4.102 4.320 -0.029 0.000 0.210 133 K C 2.144 178.595 176.600 -0.249 0.000 1.047 133 K CA 1.824 57.732 56.287 -0.632 0.000 0.932 133 K CB -0.344 31.659 32.500 -0.829 0.000 0.716 133 K HN 0.626 nan 8.250 nan 0.000 0.439 134 K N 1.901 122.186 120.400 -0.193 0.000 2.152 134 K HA -0.164 4.139 4.320 -0.029 0.000 0.206 134 K C 1.285 177.850 176.600 -0.058 0.000 1.048 134 K CA 1.787 58.009 56.287 -0.108 0.000 0.933 134 K CB -0.114 32.332 32.500 -0.090 0.000 0.721 134 K HN 0.195 nan 8.250 nan 0.000 0.447 135 E N 1.162 121.337 120.200 -0.043 0.000 2.476 135 E HA 0.041 4.374 4.350 -0.029 0.000 0.191 135 E C -0.697 175.915 176.600 0.021 0.000 1.064 135 E CA -0.118 56.277 56.400 -0.008 0.000 0.866 135 E CB 0.125 29.824 29.700 -0.002 0.000 0.952 135 E HN 0.240 nan 8.360 nan 0.000 0.492 136 K N 1.115 121.535 120.400 0.034 0.000 3.311 136 K HA -0.213 4.089 4.320 -0.029 0.000 0.270 136 K C -0.483 176.183 176.600 0.110 0.000 0.927 136 K CA 0.548 56.896 56.287 0.102 0.000 0.706 136 K CB -1.878 30.664 32.500 0.070 0.000 1.418 136 K HN 0.291 nan 8.250 nan 0.000 0.459 137 L N 1.158 122.459 121.223 0.129 0.000 2.326 137 L HA 0.128 4.450 4.340 -0.029 0.000 0.278 137 L C 1.639 178.451 176.870 -0.097 0.000 1.092 137 L CA -0.470 54.390 54.840 0.034 0.000 0.810 137 L CB 0.542 42.613 42.059 0.020 0.000 1.153 137 L HN 0.329 nan 8.230 nan 0.000 0.439 138 N N 1.386 119.954 118.700 -0.219 0.000 1.537 138 N HA -0.346 4.376 4.740 -0.029 0.000 0.143 138 N C 1.246 176.221 175.510 -0.892 0.000 0.407 138 N CA 2.262 54.939 53.050 -0.622 0.000 1.184 138 N CB -0.708 37.312 38.487 -0.777 0.000 1.383 138 N HN 0.519 nan 8.380 nan 0.000 0.425 139 I N 0.471 120.357 120.570 -1.140 0.000 2.181 139 I HA -0.234 3.918 4.170 -0.029 0.000 0.247 139 I C 2.188 177.878 176.117 -0.712 0.000 1.081 139 I CA 1.265 61.951 61.300 -1.023 0.000 1.340 139 I CB -1.010 36.195 38.000 -1.325 0.000 1.036 139 I HN 0.454 nan 8.210 nan 0.000 0.417 140 W N 0.779 121.963 121.300 -0.193 0.000 3.353 140 W HA 0.149 4.798 4.660 -0.018 0.000 0.304 140 W C 1.578 178.056 176.519 -0.068 0.000 1.273 140 W CA -0.060 57.222 57.345 -0.105 0.000 1.773 140 W CB -0.379 29.019 29.460 -0.103 0.000 1.095 140 W HN 0.027 nan 8.180 nan 0.000 0.676 141 S N 0.000 115.743 115.700 0.072 0.000 2.498 141 S HA 0.000 4.453 4.470 -0.029 0.000 0.327 141 S CA 0.000 58.248 58.200 0.081 0.000 1.107 141 S CB 0.000 63.240 63.200 0.066 0.000 0.593 141 S HN 0.000 nan 8.310 nan 0.000 0.517