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 3ko4_1_B DATA FIRST_RESID 1 DATA SEQUENCE MRVVIQRVKG AILSVRXXXX XXXXXELEII SEIKNGLICF LGIHKNDTWE DATA SEQUENCE DALYIIRKCL NLRLWNNDNK TWDKNVKDLN YELLIVSQFT LFGNTKKGNK DATA SEQUENCE PDFHLAKEPN EALIFYNKII DEFKKQYNDD KIKIGKFGNY MNIDVTNDGP DATA SEQUENCE VTIYIDTHDI N VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.472 176.300 0.286 0.000 1.140 1 M CA 0.000 55.543 55.300 0.406 0.000 0.988 1 M CB 0.000 32.819 32.600 0.365 0.000 1.302 2 R N 0.608 121.269 120.500 0.269 0.000 2.670 2 R HA 0.952 5.219 4.340 -0.122 0.000 0.289 2 R C -1.419 174.968 176.300 0.146 0.000 0.965 2 R CA -0.968 55.172 56.100 0.066 0.000 0.899 2 R CB 2.514 32.780 30.300 -0.058 0.000 1.173 2 R HN 0.989 nan 8.270 nan 0.000 0.456 3 V N 3.046 123.014 119.914 0.091 0.000 2.841 3 V HA 0.460 4.507 4.120 -0.122 0.000 0.310 3 V C -1.260 174.981 176.094 0.245 0.000 1.090 3 V CA -0.701 61.709 62.300 0.184 0.000 0.930 3 V CB 2.451 34.376 31.823 0.170 0.000 1.014 3 V HN 0.479 nan 8.190 nan 0.000 0.425 4 V N 7.733 127.826 119.914 0.297 0.000 2.326 4 V HA 0.508 4.555 4.120 -0.122 0.000 0.281 4 V C -0.141 176.127 176.094 0.289 0.000 1.015 4 V CA -0.317 62.167 62.300 0.308 0.000 0.823 4 V CB 1.358 33.333 31.823 0.254 0.000 1.009 4 V HN 0.680 nan 8.190 nan 0.000 0.436 5 I N 4.883 125.569 120.570 0.194 0.000 2.353 5 I HA 0.449 4.546 4.170 -0.122 0.000 0.293 5 I C 0.060 176.249 176.117 0.120 0.000 0.992 5 I CA -0.162 61.220 61.300 0.136 0.000 1.268 5 I CB 1.361 39.414 38.000 0.087 0.000 1.387 5 I HN 0.541 nan 8.210 nan 0.000 0.478 6 Q N 5.274 125.144 119.800 0.116 0.000 2.330 6 Q HA 0.418 4.685 4.340 -0.122 0.000 0.269 6 Q C -0.605 175.418 176.000 0.038 0.000 1.022 6 Q CA -0.855 54.999 55.803 0.084 0.000 0.796 6 Q CB 2.599 31.422 28.738 0.141 0.000 1.271 6 Q HN 0.445 nan 8.270 nan 0.000 0.450 7 R N 2.021 122.505 120.500 -0.026 0.000 2.401 7 R HA 0.311 4.578 4.340 -0.122 0.000 0.299 7 R C -0.625 175.684 176.300 0.015 0.000 1.064 7 R CA -0.094 55.960 56.100 -0.077 0.000 1.000 7 R CB 0.356 30.484 30.300 -0.286 0.000 0.973 7 R HN 0.496 nan 8.270 nan 0.000 0.438 8 V N 1.389 121.355 119.914 0.088 0.000 2.823 8 V HA 0.396 4.442 4.120 -0.122 0.000 0.312 8 V C 0.317 176.441 176.094 0.051 0.000 1.072 8 V CA -0.891 61.447 62.300 0.063 0.000 0.937 8 V CB 2.268 34.118 31.823 0.045 0.000 1.013 8 V HN 0.784 nan 8.190 nan 0.000 0.430 9 K N 1.806 122.217 120.400 0.019 0.000 2.400 9 K HA 0.439 4.686 4.320 -0.122 0.000 0.194 9 K C 0.621 177.199 176.600 -0.037 0.000 1.033 9 K CA 0.932 57.209 56.287 -0.017 0.000 1.021 9 K CB 0.676 33.175 32.500 -0.003 0.000 0.808 9 K HN 1.177 nan 8.250 nan 0.000 0.505 10 G N -0.252 108.538 108.800 -0.018 0.000 2.355 10 G HA2 0.498 4.385 3.960 -0.122 0.000 0.296 10 G HA3 0.498 4.385 3.960 -0.122 0.000 0.296 10 G C -1.962 172.934 174.900 -0.007 0.000 1.507 10 G CA -0.351 44.737 45.100 -0.019 0.000 0.823 10 G HN 0.076 nan 8.290 nan 0.000 0.569 11 A N 0.202 123.015 122.820 -0.011 0.000 2.500 11 A HA 0.702 4.948 4.320 -0.122 0.000 0.291 11 A C -1.150 176.427 177.584 -0.012 0.000 1.048 11 A CA -0.453 51.578 52.037 -0.010 0.000 0.791 11 A CB 0.749 19.736 19.000 -0.022 0.000 1.309 11 A HN 1.095 nan 8.150 nan 0.000 0.397 12 I N 2.675 123.242 120.570 -0.005 0.000 2.382 12 I HA 0.407 4.503 4.170 -0.122 0.000 0.286 12 I C -0.463 175.651 176.117 -0.005 0.000 1.002 12 I CA -0.466 60.832 61.300 -0.004 0.000 1.135 12 I CB 1.740 39.741 38.000 0.002 0.000 1.288 12 I HN 0.636 nan 8.210 nan 0.000 0.448 13 L N 6.287 127.504 121.223 -0.010 0.000 2.264 13 L HA 0.509 4.776 4.340 -0.122 0.000 0.289 13 L C -0.287 176.581 176.870 -0.003 0.000 1.044 13 L CA 0.278 55.110 54.840 -0.014 0.000 0.807 13 L CB 0.878 42.924 42.059 -0.021 0.000 1.192 13 L HN 0.619 nan 8.230 nan 0.000 0.425 14 S N 3.812 119.511 115.700 -0.002 0.000 2.568 14 S HA 0.814 5.210 4.470 -0.122 0.000 0.302 14 S C -0.492 174.123 174.600 0.026 0.000 1.082 14 S CA -0.685 57.527 58.200 0.020 0.000 1.009 14 S CB 2.048 65.271 63.200 0.038 0.000 1.069 14 S HN 0.530 nan 8.310 nan 0.000 0.500 15 V N -0.480 119.464 119.914 0.050 0.000 3.119 15 V HA 0.693 4.740 4.120 -0.122 0.000 0.311 15 V C -0.419 175.732 176.094 0.095 0.000 1.259 15 V CA -1.378 60.970 62.300 0.080 0.000 1.067 15 V CB 1.048 32.906 31.823 0.058 0.000 1.123 15 V HN 0.783 nan 8.190 nan 0.000 0.463 27 L N 0.852 122.096 121.223 0.036 0.000 2.352 27 L HA 0.746 5.013 4.340 -0.122 0.000 0.269 27 L C 0.041 176.934 176.870 0.040 0.000 1.034 27 L CA -0.748 54.122 54.840 0.051 0.000 0.806 27 L CB 2.018 44.117 42.059 0.066 0.000 1.244 27 L HN 0.400 nan 8.230 nan 0.000 0.447 28 E N 1.170 121.396 120.200 0.042 0.000 2.234 28 E HA 0.443 4.719 4.350 -0.122 0.000 0.266 28 E C -1.289 175.328 176.600 0.029 0.000 0.877 28 E CA -0.788 55.632 56.400 0.032 0.000 0.758 28 E CB 1.937 31.655 29.700 0.031 0.000 1.170 28 E HN 0.391 nan 8.360 nan 0.000 0.415 29 I N 5.771 126.354 120.570 0.022 0.000 2.529 29 I HA 0.089 4.186 4.170 -0.122 0.000 0.284 29 I C 1.073 177.199 176.117 0.015 0.000 1.082 29 I CA 0.399 61.708 61.300 0.016 0.000 1.406 29 I CB 0.683 38.690 38.000 0.012 0.000 1.405 29 I HN 0.600 nan 8.210 nan 0.000 0.548 30 I N 0.100 120.677 120.570 0.012 0.000 4.592 30 I HA 0.369 4.466 4.170 -0.122 0.000 0.329 30 I C 0.208 176.329 176.117 0.007 0.000 1.309 30 I CA 0.040 61.348 61.300 0.013 0.000 1.243 30 I CB 0.505 38.517 38.000 0.020 0.000 1.241 30 I HN 0.352 nan 8.210 nan 0.000 0.434 31 S N 0.965 116.666 115.700 0.001 0.000 2.543 31 S HA 0.547 4.944 4.470 -0.122 0.000 0.271 31 S C -1.177 173.415 174.600 -0.013 0.000 1.148 31 S CA -0.519 57.676 58.200 -0.008 0.000 0.914 31 S CB 2.725 65.919 63.200 -0.010 0.000 1.096 31 S HN 0.406 nan 8.310 nan 0.000 0.471 32 E N 2.422 122.611 120.200 -0.018 0.000 2.311 32 E HA 0.579 4.856 4.350 -0.122 0.000 0.281 32 E C -1.416 175.170 176.600 -0.024 0.000 0.905 32 E CA -0.675 55.715 56.400 -0.018 0.000 0.778 32 E CB 0.973 30.666 29.700 -0.012 0.000 1.240 32 E HN 0.700 nan 8.360 nan 0.000 0.410 33 I N 1.046 121.600 120.570 -0.027 0.000 2.740 33 I HA 0.624 4.721 4.170 -0.122 0.000 0.303 33 I C 0.013 176.110 176.117 -0.033 0.000 1.044 33 I CA -0.990 60.292 61.300 -0.029 0.000 1.064 33 I CB 1.776 39.758 38.000 -0.031 0.000 1.249 33 I HN 0.257 nan 8.210 nan 0.000 0.433 34 K N 2.579 122.953 120.400 -0.043 0.000 3.290 34 K HA 0.319 4.566 4.320 -0.122 0.000 0.271 34 K C 0.013 176.534 176.600 -0.133 0.000 1.071 34 K CA -0.353 55.892 56.287 -0.069 0.000 1.609 34 K CB -0.207 32.258 32.500 -0.057 0.000 2.191 34 K HN 0.672 nan 8.250 nan 0.000 0.698 35 N N 0.763 119.291 118.700 -0.288 0.000 2.458 35 N HA 0.155 4.822 4.740 -0.122 0.000 0.258 35 N C 0.506 175.735 175.510 -0.468 0.000 1.219 35 N CA 0.840 53.562 53.050 -0.546 0.000 0.902 35 N CB 0.745 38.437 38.487 -1.326 0.000 1.076 35 N HN 0.606 nan 8.380 nan 0.000 0.455 36 G N 0.864 109.613 108.800 -0.084 0.000 2.513 36 G HA2 0.221 4.107 3.960 -0.122 0.000 0.182 36 G HA3 0.221 4.107 3.960 -0.122 0.000 0.182 36 G C -1.779 173.360 174.900 0.398 0.000 1.190 36 G CA -0.702 44.527 45.100 0.215 0.000 0.987 36 G HN 0.378 nan 8.290 nan 0.000 0.479 37 L N 0.447 121.819 121.223 0.250 0.000 2.388 37 L HA 0.734 5.001 4.340 -0.122 0.000 0.264 37 L C -0.761 176.121 176.870 0.020 0.000 0.998 37 L CA -0.821 54.114 54.840 0.157 0.000 0.817 37 L CB 2.475 44.643 42.059 0.181 0.000 1.338 37 L HN 0.603 nan 8.230 nan 0.000 0.414 38 I N 1.457 122.012 120.570 -0.025 0.000 2.354 38 I HA 0.420 4.517 4.170 -0.122 0.000 0.292 38 I C -0.902 175.100 176.117 -0.191 0.000 0.989 38 I CA -0.095 61.096 61.300 -0.182 0.000 1.188 38 I CB 0.893 38.730 38.000 -0.270 0.000 1.342 38 I HN 0.622 nan 8.210 nan 0.000 0.457 39 C N 7.170 126.309 119.300 -0.268 0.000 2.301 39 C HA 0.454 4.841 4.460 -0.122 0.000 0.323 39 C C -0.439 174.414 174.990 -0.228 0.000 1.265 39 C CA -0.741 58.204 59.018 -0.121 0.000 1.503 39 C CB -0.238 27.481 27.740 -0.036 0.000 2.195 39 C HN 0.533 nan 8.230 nan 0.000 0.477 40 F N 3.528 123.520 119.950 0.071 0.000 2.335 40 F HA 0.455 4.962 4.527 -0.034 0.000 0.365 40 F C 0.174 176.043 175.800 0.116 0.000 1.122 40 F CA -0.457 57.583 58.000 0.066 0.000 1.151 40 F CB 0.534 39.545 39.000 0.019 0.000 1.282 40 F HN 0.414 nan 8.300 nan 0.000 0.513 41 L N 3.631 125.024 121.223 0.284 0.000 2.282 41 L HA 0.797 5.064 4.340 -0.122 0.000 0.288 41 L C 0.041 177.123 176.870 0.353 0.000 1.033 41 L CA -0.074 54.954 54.840 0.314 0.000 0.807 41 L CB 1.125 43.386 42.059 0.335 0.000 1.209 41 L HN 0.537 nan 8.230 nan 0.000 0.423 42 G N 5.878 114.904 108.800 0.377 0.000 2.461 42 G HA2 0.636 4.523 3.960 -0.122 0.000 0.323 42 G HA3 0.636 4.523 3.960 -0.122 0.000 0.323 42 G C -1.090 174.216 174.900 0.676 0.000 1.229 42 G CA -0.501 44.903 45.100 0.507 0.000 0.941 42 G HN 0.584 nan 8.290 nan 0.000 0.477 43 I N 2.537 123.419 120.570 0.519 0.000 2.382 43 I HA 0.208 4.305 4.170 -0.122 0.000 0.285 43 I C 0.174 176.190 176.117 -0.168 0.000 1.007 43 I CA -1.003 60.474 61.300 0.296 0.000 1.142 43 I CB 1.362 39.559 38.000 0.328 0.000 1.289 43 I HN 0.439 nan 8.210 nan 0.000 0.453 44 H N 5.785 124.571 119.070 -0.473 0.000 2.897 44 H HA 0.025 4.508 4.556 -0.122 0.000 0.347 44 H C 1.047 176.138 175.328 -0.395 0.000 1.068 44 H CA 0.806 56.377 56.048 -0.795 0.000 1.426 44 H CB 1.148 30.637 29.762 -0.455 0.000 1.410 44 H HN 0.619 nan 8.280 nan 0.000 0.597 45 K N 2.798 123.159 120.400 -0.065 0.000 2.049 45 K HA -0.213 4.033 4.320 -0.122 0.000 0.219 45 K C 0.604 177.229 176.600 0.043 0.000 1.056 45 K CA 2.116 58.423 56.287 0.034 0.000 0.946 45 K CB 0.090 32.625 32.500 0.059 0.000 0.723 45 K HN 0.573 nan 8.250 nan 0.000 0.453 46 N N 1.487 120.246 118.700 0.099 0.000 2.558 46 N HA 0.031 4.697 4.740 -0.122 0.000 0.281 46 N C -1.043 174.408 175.510 -0.098 0.000 1.219 46 N CA -0.014 53.001 53.050 -0.058 0.000 0.942 46 N CB 0.448 38.885 38.487 -0.083 0.000 1.241 46 N HN 0.212 nan 8.380 nan 0.000 0.511 47 D N 0.971 121.305 120.400 -0.111 0.000 2.313 47 D HA 0.148 4.715 4.640 -0.122 0.000 0.247 47 D C 0.802 177.048 176.300 -0.090 0.000 1.094 47 D CA 0.344 54.293 54.000 -0.085 0.000 0.925 47 D CB 1.503 42.222 40.800 -0.135 0.000 1.188 47 D HN 0.223 nan 8.370 nan 0.000 0.430 48 T N -1.801 112.794 114.554 0.067 0.000 2.927 48 T HA 0.177 4.454 4.350 -0.122 0.000 0.286 48 T C 0.930 175.900 174.700 0.450 0.000 1.040 48 T CA -0.917 61.295 62.100 0.186 0.000 1.010 48 T CB 1.054 70.002 68.868 0.133 0.000 1.177 48 T HN 0.565 nan 8.240 nan 0.000 0.546 49 W N 0.348 121.814 121.300 0.276 0.000 2.595 49 W HA -0.019 4.570 4.660 -0.118 0.000 0.257 49 W C 1.210 177.818 176.519 0.148 0.000 1.267 49 W CA 0.599 58.098 57.345 0.256 0.000 1.300 49 W CB 0.136 29.691 29.460 0.158 0.000 1.120 49 W HN 0.740 nan 8.180 nan 0.000 0.618 50 E N 0.764 121.037 120.200 0.122 0.000 2.028 50 E HA -0.186 4.091 4.350 -0.122 0.000 0.191 50 E C 1.679 178.259 176.600 -0.033 0.000 0.988 50 E CA 1.435 57.834 56.400 -0.001 0.000 0.799 50 E CB -0.717 29.012 29.700 0.049 0.000 0.755 50 E HN 0.358 nan 8.360 nan 0.000 0.447 51 D N 0.749 121.177 120.400 0.047 0.000 2.106 51 D HA -0.197 4.370 4.640 -0.122 0.000 0.191 51 D C 1.823 178.152 176.300 0.048 0.000 0.997 51 D CA 1.673 55.714 54.000 0.069 0.000 0.834 51 D CB -0.094 40.794 40.800 0.148 0.000 0.956 51 D HN 0.142 nan 8.370 nan 0.000 0.448 52 A N 1.404 124.223 122.820 -0.002 0.000 1.865 52 A HA -0.160 4.087 4.320 -0.122 0.000 0.217 52 A C 2.490 179.813 177.584 -0.436 0.000 1.191 52 A CA 0.974 52.877 52.037 -0.222 0.000 0.623 52 A CB -0.942 17.747 19.000 -0.518 0.000 0.826 52 A HN 0.172 nan 8.150 nan 0.000 0.444 53 L N -2.127 118.711 121.223 -0.641 0.000 1.997 53 L HA -0.304 3.963 4.340 -0.122 0.000 0.216 53 L C 2.613 179.330 176.870 -0.255 0.000 1.074 53 L CA 2.465 56.992 54.840 -0.520 0.000 0.763 53 L CB -0.833 40.962 42.059 -0.439 0.000 0.890 53 L HN 0.638 nan 8.230 nan 0.000 0.434 54 Y N 0.394 120.555 120.300 -0.232 0.000 2.081 54 Y HA -0.330 4.144 4.550 -0.128 0.000 0.280 54 Y C 2.595 178.422 175.900 -0.123 0.000 1.163 54 Y CA 1.669 59.684 58.100 -0.143 0.000 1.135 54 Y CB 0.027 38.433 38.460 -0.089 0.000 0.970 54 Y HN 0.014 nan 8.280 nan 0.000 0.498 55 I N 0.455 121.137 120.570 0.188 0.000 2.118 55 I HA -0.359 3.738 4.170 -0.122 0.000 0.241 55 I C 2.449 178.562 176.117 -0.007 0.000 1.070 55 I CA 1.774 63.153 61.300 0.132 0.000 1.327 55 I CB -1.387 36.699 38.000 0.143 0.000 1.034 55 I HN 0.372 nan 8.210 nan 0.000 0.405 56 I N 0.318 120.745 120.570 -0.238 0.000 2.118 56 I HA -0.344 3.753 4.170 -0.122 0.000 0.241 56 I C 2.813 178.759 176.117 -0.285 0.000 1.070 56 I CA 1.528 62.487 61.300 -0.567 0.000 1.327 56 I CB -0.440 36.972 38.000 -0.980 0.000 1.034 56 I HN 0.178 nan 8.210 nan 0.000 0.405 57 R N 0.806 121.144 120.500 -0.271 0.000 2.139 57 R HA -0.191 4.076 4.340 -0.122 0.000 0.243 57 R C 2.132 178.321 176.300 -0.185 0.000 1.145 57 R CA 1.381 57.339 56.100 -0.236 0.000 0.976 57 R CB 0.072 30.188 30.300 -0.307 0.000 0.866 57 R HN 0.199 nan 8.270 nan 0.000 0.449 58 K N -0.458 119.844 120.400 -0.163 0.000 2.128 58 K HA 0.006 4.253 4.320 -0.122 0.000 0.202 58 K C 2.174 178.786 176.600 0.020 0.000 1.050 58 K CA 0.904 57.130 56.287 -0.103 0.000 0.966 58 K CB -0.340 32.102 32.500 -0.098 0.000 0.759 58 K HN 0.234 nan 8.250 nan 0.000 0.454 59 C N 1.660 121.024 119.300 0.107 0.000 2.440 59 C HA -0.104 4.283 4.460 -0.122 0.000 0.282 59 C C 2.788 177.885 174.990 0.179 0.000 1.223 59 C CA 0.700 59.832 59.018 0.190 0.000 1.744 59 C CB -1.173 26.774 27.740 0.345 0.000 2.061 59 C HN 0.392 nan 8.230 nan 0.000 0.456 60 L N 1.140 122.474 121.223 0.185 0.000 2.137 60 L HA -0.208 4.059 4.340 -0.122 0.000 0.213 60 L C 1.987 178.863 176.870 0.010 0.000 1.085 60 L CA 1.605 56.494 54.840 0.081 0.000 0.760 60 L CB -0.623 41.454 42.059 0.030 0.000 0.893 60 L HN 0.557 nan 8.230 nan 0.000 0.434 61 N N -1.093 117.608 118.700 0.003 0.000 2.348 61 N HA 0.166 4.833 4.740 -0.122 0.000 0.183 61 N C 0.541 176.066 175.510 0.025 0.000 1.094 61 N CA -0.001 53.039 53.050 -0.016 0.000 0.885 61 N CB 0.388 38.835 38.487 -0.067 0.000 1.065 61 N HN 0.159 nan 8.380 nan 0.000 0.472 62 L N 2.214 123.462 121.223 0.040 0.000 2.601 62 L HA -0.007 4.260 4.340 -0.122 0.000 0.277 62 L C 0.351 177.300 176.870 0.133 0.000 1.219 62 L CA 0.405 55.274 54.840 0.048 0.000 0.915 62 L CB 0.304 42.376 42.059 0.022 0.000 1.160 62 L HN -0.133 nan 8.230 nan 0.000 0.494 63 R N 5.225 125.802 120.500 0.129 0.000 2.204 63 R HA 0.299 4.565 4.340 -0.122 0.000 0.341 63 R C 0.319 176.801 176.300 0.304 0.000 1.035 63 R CA -0.144 56.096 56.100 0.234 0.000 0.887 63 R CB 0.634 31.050 30.300 0.194 0.000 1.114 63 R HN 0.628 nan 8.270 nan 0.000 0.473 64 L N 0.846 122.252 121.223 0.305 0.000 2.840 64 L HA 0.308 4.575 4.340 -0.122 0.000 0.249 64 L C 0.138 177.023 176.870 0.024 0.000 1.119 64 L CA -0.307 54.656 54.840 0.205 0.000 0.930 64 L CB 0.384 42.245 42.059 -0.329 0.000 1.295 64 L HN 0.452 nan 8.230 nan 0.000 0.534 65 W N 2.133 123.560 121.300 0.212 0.000 2.351 65 W HA 0.283 4.876 4.660 -0.111 0.000 0.311 65 W C -0.107 176.418 176.519 0.009 0.000 1.168 65 W CA -0.681 56.728 57.345 0.106 0.000 1.200 65 W CB 0.851 30.403 29.460 0.154 0.000 1.221 65 W HN -0.014 nan 8.180 nan 0.000 0.519 66 N N 2.874 121.619 118.700 0.075 0.000 2.482 66 N HA 0.036 4.703 4.740 -0.122 0.000 0.260 66 N C -0.231 175.314 175.510 0.059 0.000 1.236 66 N CA 0.337 53.368 53.050 -0.031 0.000 0.938 66 N CB 0.576 38.972 38.487 -0.152 0.000 1.128 66 N HN 0.329 nan 8.380 nan 0.000 0.448 67 N N 1.449 120.161 118.700 0.020 0.000 2.542 67 N HA 0.070 4.737 4.740 -0.122 0.000 0.288 67 N C -0.959 174.553 175.510 0.004 0.000 1.115 67 N CA -0.231 52.835 53.050 0.026 0.000 0.924 67 N CB 1.044 39.553 38.487 0.037 0.000 1.526 67 N HN 0.418 nan 8.380 nan 0.000 0.515 68 D N 1.650 122.050 120.400 0.001 0.000 3.771 68 D HA -0.294 4.273 4.640 -0.122 0.000 0.145 68 D C 0.564 176.856 176.300 -0.013 0.000 0.892 68 D CA 1.116 55.113 54.000 -0.005 0.000 1.080 68 D CB -0.533 40.265 40.800 -0.003 0.000 0.498 68 D HN 0.621 nan 8.370 nan 0.000 0.499 69 N N 1.876 120.570 118.700 -0.011 0.000 2.512 69 N HA -0.028 4.639 4.740 -0.122 0.000 0.183 69 N C -0.098 175.399 175.510 -0.021 0.000 1.073 69 N CA 1.066 54.108 53.050 -0.014 0.000 0.911 69 N CB 0.075 38.558 38.487 -0.007 0.000 0.964 69 N HN 0.317 nan 8.380 nan 0.000 0.447 70 K N -0.272 120.115 120.400 -0.022 0.000 2.207 70 K HA 0.324 4.571 4.320 -0.122 0.000 0.255 70 K C -0.134 176.427 176.600 -0.066 0.000 0.941 70 K CA -0.689 55.585 56.287 -0.022 0.000 0.825 70 K CB 1.668 34.173 32.500 0.009 0.000 1.119 70 K HN -0.082 nan 8.250 nan 0.000 0.430 71 T N -1.840 112.649 114.554 -0.107 0.000 2.922 71 T HA 0.273 4.550 4.350 -0.122 0.000 0.285 71 T C -0.329 174.277 174.700 -0.157 0.000 1.005 71 T CA -0.842 61.068 62.100 -0.316 0.000 1.061 71 T CB 0.006 68.584 68.868 -0.483 0.000 1.007 71 T HN 0.776 nan 8.240 nan 0.000 0.502 72 W N 0.753 122.070 121.300 0.028 0.000 6.544 72 W HA -0.159 4.425 4.660 -0.125 0.000 0.423 72 W C 0.254 176.802 176.519 0.049 0.000 1.688 72 W CA 0.369 57.730 57.345 0.027 0.000 1.082 72 W CB -1.786 27.677 29.460 0.005 0.000 2.917 72 W HN 0.911 nan 8.180 nan 0.000 1.481 73 D N 0.245 120.773 120.400 0.214 0.000 2.725 73 D HA 0.033 4.600 4.640 -0.122 0.000 0.269 73 D C 0.971 177.369 176.300 0.163 0.000 1.018 73 D CA 0.988 55.081 54.000 0.155 0.000 0.956 73 D CB 0.367 41.220 40.800 0.089 0.000 1.141 73 D HN -0.219 nan 8.370 nan 0.000 0.478 74 K N 1.320 121.848 120.400 0.212 0.000 2.164 74 K HA 0.364 4.611 4.320 -0.122 0.000 0.258 74 K C -0.244 176.550 176.600 0.324 0.000 0.951 74 K CA -0.690 55.703 56.287 0.177 0.000 0.844 74 K CB 1.461 34.006 32.500 0.075 0.000 1.099 74 K HN 0.205 nan 8.250 nan 0.000 0.435 75 N N -1.058 117.757 118.700 0.193 0.000 2.491 75 N HA 0.102 4.769 4.740 -0.122 0.000 0.279 75 N C 0.863 176.430 175.510 0.096 0.000 1.236 75 N CA -0.760 52.453 53.050 0.272 0.000 0.982 75 N CB 0.055 38.622 38.487 0.132 0.000 1.194 75 N HN 0.110 nan 8.380 nan 0.000 0.582 76 V N -0.358 119.659 119.914 0.172 0.000 2.469 76 V HA -0.198 3.849 4.120 -0.122 0.000 0.251 76 V C 1.801 177.759 176.094 -0.226 0.000 1.064 76 V CA 1.876 64.137 62.300 -0.065 0.000 1.066 76 V CB -0.704 31.239 31.823 0.199 0.000 0.667 76 V HN 0.663 nan 8.190 nan 0.000 0.461 77 K N -0.803 119.419 120.400 -0.296 0.000 2.098 77 K HA -0.072 4.175 4.320 -0.122 0.000 0.203 77 K C 1.875 178.307 176.600 -0.280 0.000 1.051 77 K CA 1.262 57.272 56.287 -0.462 0.000 0.957 77 K CB -0.297 31.866 32.500 -0.562 0.000 0.738 77 K HN 0.439 nan 8.250 nan 0.000 0.447 78 D N 1.298 121.562 120.400 -0.226 0.000 2.172 78 D HA -0.178 4.389 4.640 -0.122 0.000 0.196 78 D C 1.513 177.649 176.300 -0.274 0.000 0.999 78 D CA 1.293 55.179 54.000 -0.190 0.000 0.856 78 D CB -0.028 40.694 40.800 -0.129 0.000 0.934 78 D HN 0.175 nan 8.370 nan 0.000 0.453 79 L N -0.292 120.654 121.223 -0.462 0.000 2.628 79 L HA 0.153 4.420 4.340 -0.122 0.000 0.229 79 L C -0.214 176.231 176.870 -0.709 0.000 1.137 79 L CA -0.114 54.270 54.840 -0.760 0.000 0.909 79 L CB -0.515 40.679 42.059 -1.440 0.000 1.137 79 L HN -0.061 nan 8.230 nan 0.000 0.470 80 N N -1.391 117.113 118.700 -0.327 0.000 2.721 80 N HA -0.245 4.421 4.740 -0.122 0.000 0.249 80 N C -0.760 174.756 175.510 0.010 0.000 1.072 80 N CA 0.361 53.367 53.050 -0.073 0.000 0.710 80 N CB -1.199 37.253 38.487 -0.058 0.000 0.993 80 N HN 0.216 nan 8.380 nan 0.000 0.547 81 Y N 1.070 121.329 120.300 -0.068 0.000 2.335 81 Y HA 0.348 4.826 4.550 -0.120 0.000 0.323 81 Y C 1.372 177.301 175.900 0.048 0.000 1.224 81 Y CA -1.299 56.741 58.100 -0.099 0.000 1.241 81 Y CB 0.656 38.913 38.460 -0.339 0.000 1.235 81 Y HN 0.052 nan 8.280 nan 0.000 0.492 82 E N 1.355 121.666 120.200 0.186 0.000 2.342 82 E HA 0.534 4.811 4.350 -0.122 0.000 0.257 82 E C -1.398 175.261 176.600 0.099 0.000 1.150 82 E CA -0.649 55.809 56.400 0.095 0.000 0.926 82 E CB 0.772 30.482 29.700 0.016 0.000 1.074 82 E HN 0.288 nan 8.360 nan 0.000 0.449 83 L N 1.431 122.668 121.223 0.024 0.000 2.436 83 L HA 0.329 4.596 4.340 -0.122 0.000 0.268 83 L C -1.330 175.466 176.870 -0.123 0.000 0.974 83 L CA -0.578 54.237 54.840 -0.041 0.000 0.826 83 L CB 1.516 43.514 42.059 -0.101 0.000 1.291 83 L HN 0.328 nan 8.230 nan 0.000 0.406 84 L N 4.903 126.048 121.223 -0.130 0.000 2.287 84 L HA 0.650 4.917 4.340 -0.122 0.000 0.287 84 L C -0.939 175.804 176.870 -0.211 0.000 1.022 84 L CA -0.134 54.614 54.840 -0.152 0.000 0.814 84 L CB 0.920 42.903 42.059 -0.127 0.000 1.217 84 L HN 0.341 nan 8.230 nan 0.000 0.420 85 I N 6.702 127.158 120.570 -0.189 0.000 2.355 85 I HA 0.411 4.507 4.170 -0.122 0.000 0.288 85 I C -0.545 175.590 176.117 0.030 0.000 0.999 85 I CA -0.610 60.596 61.300 -0.156 0.000 1.163 85 I CB 1.417 39.258 38.000 -0.265 0.000 1.316 85 I HN 0.261 nan 8.210 nan 0.000 0.454 86 V N 4.588 124.506 119.914 0.007 0.000 2.540 86 V HA 0.306 4.352 4.120 -0.122 0.000 0.302 86 V C 0.447 176.668 176.094 0.211 0.000 1.035 86 V CA -0.617 61.725 62.300 0.070 0.000 0.873 86 V CB 2.060 33.797 31.823 -0.143 0.000 0.992 86 V HN 0.845 nan 8.190 nan 0.000 0.428 87 S N 3.047 118.861 115.700 0.190 0.000 2.564 87 S HA 0.387 4.784 4.470 -0.122 0.000 0.278 87 S C -0.235 174.403 174.600 0.064 0.000 1.333 87 S CA -0.077 58.214 58.200 0.153 0.000 1.048 87 S CB 0.662 63.807 63.200 -0.090 0.000 0.900 87 S HN 0.759 nan 8.310 nan 0.000 0.505 88 Q N 3.625 123.502 119.800 0.128 0.000 3.605 88 Q HA 0.264 4.531 4.340 -0.122 0.000 0.222 88 Q C -0.006 175.999 176.000 0.008 0.000 0.915 88 Q CA -0.414 55.394 55.803 0.009 0.000 0.731 88 Q CB -0.176 28.645 28.738 0.138 0.000 1.423 88 Q HN 0.749 nan 8.270 nan 0.000 0.446 89 F N -0.343 119.603 119.950 -0.006 0.000 2.408 89 F HA 0.016 4.482 4.527 -0.102 0.000 0.300 89 F C 1.477 177.251 175.800 -0.044 0.000 1.090 89 F CA 1.349 59.362 58.000 0.022 0.000 1.427 89 F CB -0.701 38.257 39.000 -0.070 0.000 1.070 89 F HN 0.346 nan 8.300 nan 0.000 0.549 90 T N -1.658 112.500 114.554 -0.661 0.000 3.035 90 T HA 0.017 4.293 4.350 -0.122 0.000 0.268 90 T C 1.810 176.418 174.700 -0.153 0.000 1.109 90 T CA 0.810 62.554 62.100 -0.593 0.000 1.119 90 T CB -0.819 67.615 68.868 -0.723 0.000 0.900 90 T HN 0.506 nan 8.240 nan 0.000 0.503 91 L N -0.772 120.396 121.223 -0.091 0.000 2.265 91 L HA 0.116 4.383 4.340 -0.122 0.000 0.215 91 L C 1.199 177.924 176.870 -0.241 0.000 1.117 91 L CA 1.071 55.829 54.840 -0.137 0.000 0.782 91 L CB -0.400 41.593 42.059 -0.110 0.000 0.914 91 L HN 0.274 nan 8.230 nan 0.000 0.441 92 F N -0.220 119.789 119.950 0.098 0.000 2.668 92 F HA 0.243 4.708 4.527 -0.104 0.000 0.297 92 F C 1.572 177.520 175.800 0.247 0.000 1.124 92 F CA -0.626 57.448 58.000 0.122 0.000 1.353 92 F CB -0.213 38.833 39.000 0.076 0.000 0.992 92 F HN -0.131 nan 8.300 nan 0.000 0.524 93 G N 1.265 110.311 108.800 0.411 0.000 2.313 93 G HA2 -0.092 3.795 3.960 -0.122 0.000 0.250 93 G HA3 -0.092 3.795 3.960 -0.122 0.000 0.250 93 G C -0.142 174.861 174.900 0.171 0.000 1.281 93 G CA -0.304 45.082 45.100 0.478 0.000 0.917 93 G HN 0.186 nan 8.290 nan 0.000 0.501 94 N N 1.497 120.234 118.700 0.061 0.000 2.462 94 N HA 0.147 4.814 4.740 -0.122 0.000 0.242 94 N C 1.033 176.514 175.510 -0.049 0.000 1.010 94 N CA -0.175 52.875 53.050 0.001 0.000 0.939 94 N CB 1.226 39.705 38.487 -0.015 0.000 1.127 94 N HN 0.461 nan 8.380 nan 0.000 0.509 95 T N 0.113 114.650 114.554 -0.029 0.000 3.129 95 T HA 0.224 4.501 4.350 -0.122 0.000 0.267 95 T C 1.250 175.928 174.700 -0.036 0.000 1.018 95 T CA -0.103 61.973 62.100 -0.039 0.000 0.903 95 T CB 0.278 69.129 68.868 -0.030 0.000 1.067 95 T HN 0.320 nan 8.240 nan 0.000 0.549 96 K N 1.070 121.452 120.400 -0.030 0.000 2.025 96 K HA 0.017 4.263 4.320 -0.122 0.000 0.207 96 K C 0.950 177.532 176.600 -0.029 0.000 1.049 96 K CA 0.993 57.266 56.287 -0.023 0.000 0.933 96 K CB -0.007 32.486 32.500 -0.012 0.000 0.714 96 K HN 0.273 nan 8.250 nan 0.000 0.438 97 K N 0.536 120.912 120.400 -0.040 0.000 2.211 97 K HA 0.269 4.516 4.320 -0.122 0.000 0.275 97 K C -0.334 176.233 176.600 -0.056 0.000 1.024 97 K CA 0.339 56.599 56.287 -0.044 0.000 0.887 97 K CB 1.272 33.743 32.500 -0.048 0.000 1.084 97 K HN 0.296 nan 8.250 nan 0.000 0.463 98 G N 3.100 111.871 108.800 -0.048 0.000 2.916 98 G HA2 -0.261 3.626 3.960 -0.122 0.000 0.533 98 G HA3 -0.261 3.626 3.960 -0.122 0.000 0.533 98 G C -0.255 174.614 174.900 -0.052 0.000 1.516 98 G CA -0.198 44.872 45.100 -0.050 0.000 0.944 98 G HN 0.718 nan 8.290 nan 0.000 0.555 99 N N 0.003 118.675 118.700 -0.046 0.000 2.238 99 N HA 0.098 4.765 4.740 -0.122 0.000 0.222 99 N C 0.323 175.808 175.510 -0.042 0.000 1.133 99 N CA 0.335 53.362 53.050 -0.039 0.000 0.854 99 N CB 0.740 39.211 38.487 -0.028 0.000 1.041 99 N HN 0.632 nan 8.380 nan 0.000 0.510 100 K N 2.193 122.554 120.400 -0.065 0.000 2.389 100 K HA 0.311 4.558 4.320 -0.122 0.000 0.261 100 K C -2.483 174.025 176.600 -0.155 0.000 1.014 100 K CA -1.580 54.658 56.287 -0.081 0.000 0.920 100 K CB 1.376 33.828 32.500 -0.079 0.000 1.149 100 K HN -0.100 nan 8.250 nan 0.000 0.444 101 P HA 0.070 nan 4.420 nan 0.000 0.272 101 P C -1.126 175.741 177.300 -0.723 0.000 1.223 101 P CA -0.152 62.776 63.100 -0.287 0.000 0.784 101 P CB 0.850 32.520 31.700 -0.050 0.000 0.923 102 D N 0.869 120.900 120.400 -0.615 0.000 2.344 102 D HA 0.345 4.911 4.640 -0.122 0.000 0.239 102 D C -0.730 175.303 176.300 -0.445 0.000 1.064 102 D CA -0.502 53.114 54.000 -0.641 0.000 0.829 102 D CB 0.310 40.865 40.800 -0.408 0.000 1.129 102 D HN 0.084 nan 8.370 nan 0.000 0.506 103 F N 2.136 122.149 119.950 0.105 0.000 2.925 103 F HA 0.281 4.736 4.527 -0.120 0.000 0.302 103 F C 1.562 177.481 175.800 0.199 0.000 1.189 103 F CA -0.431 57.685 58.000 0.194 0.000 1.346 103 F CB -0.500 38.666 39.000 0.276 0.000 0.954 103 F HN 0.579 nan 8.300 nan 0.000 0.506 104 H N -0.006 119.114 119.070 0.082 0.000 2.357 104 H HA -0.030 4.453 4.556 -0.123 0.000 0.301 104 H C 1.764 177.078 175.328 -0.024 0.000 1.082 104 H CA 1.210 57.270 56.048 0.020 0.000 1.342 104 H CB 0.255 30.012 29.762 -0.008 0.000 1.389 104 H HN 0.272 nan 8.280 nan 0.000 0.511 105 L N 0.727 121.987 121.223 0.062 0.000 2.551 105 L HA 0.080 4.347 4.340 -0.122 0.000 0.228 105 L C 1.237 177.809 176.870 -0.497 0.000 1.153 105 L CA -0.323 54.392 54.840 -0.210 0.000 0.851 105 L CB -0.157 41.732 42.059 -0.283 0.000 0.959 105 L HN 0.104 nan 8.230 nan 0.000 0.451 106 A N 0.757 123.437 122.820 -0.234 0.000 2.425 106 A HA 0.210 4.457 4.320 -0.122 0.000 0.249 106 A C 0.452 177.940 177.584 -0.160 0.000 1.084 106 A CA -0.304 51.578 52.037 -0.258 0.000 0.781 106 A CB 0.204 19.266 19.000 0.104 0.000 1.019 106 A HN 0.197 nan 8.150 nan 0.000 0.490 107 K N 1.245 121.555 120.400 -0.150 0.000 2.440 107 K HA 0.027 4.274 4.320 -0.122 0.000 0.270 107 K C 0.359 176.952 176.600 -0.012 0.000 0.980 107 K CA 0.373 56.622 56.287 -0.063 0.000 0.953 107 K CB 0.307 32.782 32.500 -0.042 0.000 0.925 107 K HN 0.833 nan 8.250 nan 0.000 0.497 108 E N 3.633 123.826 120.200 -0.013 0.000 2.313 108 E HA 0.113 4.390 4.350 -0.122 0.000 0.272 108 E C -2.164 174.467 176.600 0.051 0.000 1.038 108 E CA -2.068 54.328 56.400 -0.007 0.000 0.863 108 E CB 0.897 30.579 29.700 -0.030 0.000 1.060 108 E HN 0.361 nan 8.360 nan 0.000 0.402 109 P HA -0.259 nan 4.420 nan 0.000 0.217 109 P C 0.757 178.156 177.300 0.165 0.000 1.158 109 P CA 1.458 64.688 63.100 0.216 0.000 0.887 109 P CB 0.081 31.874 31.700 0.154 0.000 0.792 110 N N -0.475 118.269 118.700 0.073 0.000 2.084 110 N HA -0.158 4.509 4.740 -0.122 0.000 0.190 110 N C 1.634 177.142 175.510 -0.002 0.000 1.030 110 N CA 1.284 54.346 53.050 0.020 0.000 0.849 110 N CB -0.593 37.904 38.487 0.017 0.000 1.012 110 N HN 0.389 nan 8.380 nan 0.000 0.423 111 E N 0.899 121.110 120.200 0.019 0.000 2.107 111 E HA -0.025 4.252 4.350 -0.122 0.000 0.191 111 E C 1.905 178.542 176.600 0.062 0.000 0.982 111 E CA 0.800 57.215 56.400 0.026 0.000 0.809 111 E CB -0.040 29.664 29.700 0.008 0.000 0.756 111 E HN 0.339 nan 8.360 nan 0.000 0.459 112 A N 1.418 124.288 122.820 0.083 0.000 1.968 112 A HA -0.098 4.148 4.320 -0.122 0.000 0.217 112 A C 2.172 179.788 177.584 0.052 0.000 1.169 112 A CA 0.621 52.763 52.037 0.176 0.000 0.638 112 A CB -0.391 18.777 19.000 0.281 0.000 0.812 112 A HN 0.209 nan 8.150 nan 0.000 0.446 113 L N -0.503 120.511 121.223 -0.348 0.000 1.994 113 L HA -0.119 4.148 4.340 -0.122 0.000 0.208 113 L C 2.141 178.880 176.870 -0.219 0.000 1.071 113 L CA 2.000 56.312 54.840 -0.881 0.000 0.745 113 L CB -0.477 41.015 42.059 -0.945 0.000 0.892 113 L HN 0.281 nan 8.230 nan 0.000 0.431 114 I N -1.205 119.329 120.570 -0.059 0.000 2.286 114 I HA -0.267 3.830 4.170 -0.122 0.000 0.248 114 I C 2.136 178.348 176.117 0.159 0.000 1.115 114 I CA 1.297 62.621 61.300 0.041 0.000 1.392 114 I CB -0.448 37.576 38.000 0.040 0.000 1.065 114 I HN 0.338 nan 8.210 nan 0.000 0.418 115 F N 0.165 120.159 119.950 0.073 0.000 2.014 115 F HA -0.327 4.124 4.527 -0.126 0.000 0.295 115 F C 2.524 178.463 175.800 0.232 0.000 1.145 115 F CA 2.095 60.196 58.000 0.167 0.000 1.178 115 F CB -1.201 37.912 39.000 0.189 0.000 0.972 115 F HN 0.194 nan 8.300 nan 0.000 0.476 116 Y N 1.516 121.947 120.300 0.218 0.000 2.100 116 Y HA -0.472 4.001 4.550 -0.129 0.000 0.267 116 Y C 2.251 178.189 175.900 0.064 0.000 1.250 116 Y CA 2.602 60.784 58.100 0.137 0.000 1.105 116 Y CB -1.079 37.466 38.460 0.142 0.000 0.924 116 Y HN 0.200 nan 8.280 nan 0.000 0.508 117 N N 0.006 118.791 118.700 0.142 0.000 2.166 117 N HA -0.141 4.526 4.740 -0.122 0.000 0.186 117 N C 1.629 177.134 175.510 -0.008 0.000 1.019 117 N CA 1.748 54.822 53.050 0.039 0.000 0.856 117 N CB -0.280 38.249 38.487 0.071 0.000 0.993 117 N HN 0.453 nan 8.380 nan 0.000 0.426 118 K N 0.115 120.513 120.400 -0.004 0.000 2.211 118 K HA 0.054 4.301 4.320 -0.122 0.000 0.203 118 K C 1.760 178.448 176.600 0.147 0.000 1.050 118 K CA 0.600 56.890 56.287 0.006 0.000 0.945 118 K CB -0.006 32.430 32.500 -0.106 0.000 0.732 118 K HN 0.219 nan 8.250 nan 0.000 0.451 119 I N 0.799 121.360 120.570 -0.015 0.000 2.286 119 I HA -0.252 3.845 4.170 -0.122 0.000 0.245 119 I C 2.020 178.163 176.117 0.043 0.000 1.104 119 I CA 0.668 61.920 61.300 -0.080 0.000 1.397 119 I CB -0.117 37.794 38.000 -0.149 0.000 1.072 119 I HN 0.077 nan 8.210 nan 0.000 0.417 120 I N 0.789 121.342 120.570 -0.029 0.000 2.113 120 I HA -0.309 3.788 4.170 -0.122 0.000 0.238 120 I C 2.228 178.414 176.117 0.115 0.000 1.070 120 I CA 1.747 63.067 61.300 0.034 0.000 1.332 120 I CB -1.337 36.578 38.000 -0.141 0.000 1.044 120 I HN 0.256 nan 8.210 nan 0.000 0.402 121 D N 0.308 120.743 120.400 0.059 0.000 2.149 121 D HA -0.229 4.338 4.640 -0.122 0.000 0.198 121 D C 2.098 178.450 176.300 0.087 0.000 0.990 121 D CA 1.147 55.185 54.000 0.063 0.000 0.839 121 D CB -0.048 40.773 40.800 0.036 0.000 0.948 121 D HN 0.302 nan 8.370 nan 0.000 0.460 122 E N -0.181 120.078 120.200 0.099 0.000 2.110 122 E HA -0.134 4.142 4.350 -0.122 0.000 0.193 122 E C 1.860 178.445 176.600 -0.026 0.000 0.988 122 E CA 0.668 57.096 56.400 0.048 0.000 0.804 122 E CB -0.383 29.334 29.700 0.030 0.000 0.745 122 E HN 0.199 nan 8.360 nan 0.000 0.458 123 F N 1.094 121.046 119.950 0.002 0.000 2.069 123 F HA -0.147 4.307 4.527 -0.122 0.000 0.298 123 F C 2.108 177.942 175.800 0.056 0.000 1.113 123 F CA 1.668 59.684 58.000 0.026 0.000 1.214 123 F CB -0.247 38.755 39.000 0.002 0.000 0.978 123 F HN 0.008 nan 8.300 nan 0.000 0.474 124 K N -0.366 120.163 120.400 0.215 0.000 2.211 124 K HA -0.186 4.061 4.320 -0.122 0.000 0.203 124 K C 1.918 178.573 176.600 0.092 0.000 1.050 124 K CA 1.139 57.491 56.287 0.107 0.000 0.945 124 K CB -0.131 32.400 32.500 0.051 0.000 0.732 124 K HN 0.081 nan 8.250 nan 0.000 0.451 125 K N 1.659 122.112 120.400 0.088 0.000 1.975 125 K HA -0.100 4.147 4.320 -0.122 0.000 0.210 125 K C 1.976 178.623 176.600 0.078 0.000 1.041 125 K CA 1.448 57.775 56.287 0.066 0.000 0.942 125 K CB 0.025 32.558 32.500 0.055 0.000 0.729 125 K HN 0.039 nan 8.250 nan 0.000 0.439 126 Q N -1.409 118.433 119.800 0.070 0.000 2.364 126 Q HA -0.166 4.101 4.340 -0.122 0.000 0.209 126 Q C 0.817 176.906 176.000 0.149 0.000 0.977 126 Q CA 1.008 56.847 55.803 0.060 0.000 0.885 126 Q CB 0.053 28.779 28.738 -0.020 0.000 0.941 126 Q HN 0.338 nan 8.270 nan 0.000 0.464 127 Y N -0.559 119.765 120.300 0.041 0.000 2.725 127 Y HA 0.384 4.859 4.550 -0.125 0.000 0.112 127 Y C -0.459 175.461 175.900 0.033 0.000 0.888 127 Y CA -0.464 57.664 58.100 0.046 0.000 1.840 127 Y CB 0.600 39.113 38.460 0.089 0.000 1.177 127 Y HN -0.115 nan 8.280 nan 0.000 0.263 128 N N 0.548 119.213 118.700 -0.059 0.000 2.598 128 N HA 0.096 4.763 4.740 -0.122 0.000 0.263 128 N C -0.383 174.988 175.510 -0.231 0.000 1.254 128 N CA 0.222 53.159 53.050 -0.188 0.000 0.863 128 N CB 1.751 40.076 38.487 -0.270 0.000 1.586 128 N HN 0.427 nan 8.380 nan 0.000 0.491 129 D N 0.864 121.188 120.400 -0.126 0.000 2.108 129 D HA -0.151 4.416 4.640 -0.122 0.000 0.190 129 D C 0.446 176.665 176.300 -0.135 0.000 0.995 129 D CA 1.771 55.715 54.000 -0.094 0.000 0.834 129 D CB 0.082 40.848 40.800 -0.056 0.000 0.967 129 D HN 0.539 nan 8.370 nan 0.000 0.446 130 D N -0.691 119.622 120.400 -0.145 0.000 2.403 130 D HA -0.071 4.496 4.640 -0.122 0.000 0.227 130 D C 1.164 177.362 176.300 -0.169 0.000 0.995 130 D CA 0.468 54.391 54.000 -0.129 0.000 0.928 130 D CB 0.080 40.820 40.800 -0.101 0.000 0.887 130 D HN 0.276 nan 8.370 nan 0.000 0.529 131 K N -0.025 120.205 120.400 -0.283 0.000 2.358 131 K HA 0.154 4.401 4.320 -0.122 0.000 0.200 131 K C 0.248 176.738 176.600 -0.183 0.000 1.030 131 K CA -0.137 55.972 56.287 -0.297 0.000 1.097 131 K CB 1.597 33.669 32.500 -0.714 0.000 0.862 131 K HN 0.090 nan 8.250 nan 0.000 0.534 132 I N 1.922 122.395 120.570 -0.162 0.000 2.382 132 I HA 0.276 4.373 4.170 -0.122 0.000 0.286 132 I C -0.320 175.735 176.117 -0.103 0.000 1.002 132 I CA -0.957 60.264 61.300 -0.133 0.000 1.135 132 I CB 1.289 39.229 38.000 -0.100 0.000 1.288 132 I HN -0.283 nan 8.210 nan 0.000 0.448 133 K N 6.294 126.632 120.400 -0.104 0.000 2.203 133 K HA 0.784 5.030 4.320 -0.122 0.000 0.251 133 K C -0.433 176.134 176.600 -0.056 0.000 0.944 133 K CA -0.424 55.824 56.287 -0.066 0.000 0.829 133 K CB 2.412 34.879 32.500 -0.054 0.000 1.125 133 K HN 0.548 nan 8.250 nan 0.000 0.430 134 I N -1.702 118.869 120.570 0.001 0.000 3.067 134 I HA 0.756 4.853 4.170 -0.122 0.000 0.312 134 I C 0.614 176.777 176.117 0.077 0.000 1.073 134 I CA -1.112 60.233 61.300 0.076 0.000 1.016 134 I CB 1.914 40.009 38.000 0.159 0.000 1.227 134 I HN 0.518 nan 8.210 nan 0.000 0.456 135 G N 0.973 109.843 108.800 0.117 0.000 2.714 135 G HA2 0.402 4.289 3.960 -0.122 0.000 0.197 135 G HA3 0.402 4.289 3.960 -0.122 0.000 0.197 135 G C -0.957 173.994 174.900 0.085 0.000 1.449 135 G CA -0.636 44.501 45.100 0.063 0.000 1.065 135 G HN 0.676 nan 8.290 nan 0.000 0.575 136 K N -0.211 120.220 120.400 0.051 0.000 2.307 136 K HA 0.387 4.634 4.320 -0.122 0.000 0.263 136 K C -1.162 175.468 176.600 0.049 0.000 0.973 136 K CA -0.685 55.644 56.287 0.071 0.000 0.846 136 K CB 1.035 33.565 32.500 0.050 0.000 1.100 136 K HN 0.251 nan 8.250 nan 0.000 0.438 137 F N 3.148 123.057 119.950 -0.068 0.000 2.538 137 F HA 0.201 4.656 4.527 -0.121 0.000 0.371 137 F C 1.260 177.025 175.800 -0.059 0.000 1.087 137 F CA 1.401 59.310 58.000 -0.152 0.000 1.250 137 F CB 0.635 39.498 39.000 -0.227 0.000 1.110 137 F HN 0.883 nan 8.300 nan 0.000 0.570 138 G N 4.468 112.820 108.800 -0.747 0.000 2.323 138 G HA2 -0.321 3.566 3.960 -0.122 0.000 0.292 138 G HA3 -0.321 3.566 3.960 -0.122 0.000 0.292 138 G C -0.504 174.333 174.900 -0.105 0.000 1.040 138 G CA 0.265 45.125 45.100 -0.400 0.000 0.942 138 G HN 0.827 nan 8.290 nan 0.000 0.506 139 N N -1.276 117.376 118.700 -0.081 0.000 2.229 139 N HA 0.360 5.027 4.740 -0.122 0.000 0.298 139 N C -0.682 174.839 175.510 0.019 0.000 1.114 139 N CA -0.875 52.182 53.050 0.012 0.000 0.776 139 N CB 1.622 40.131 38.487 0.037 0.000 1.501 139 N HN 0.151 nan 8.380 nan 0.000 0.474 140 Y N 1.833 122.123 120.300 -0.017 0.000 2.805 140 Y HA 0.015 4.496 4.550 -0.114 0.000 0.331 140 Y C -0.399 175.495 175.900 -0.010 0.000 1.241 140 Y CA 0.771 58.862 58.100 -0.015 0.000 1.546 140 Y CB 0.264 38.721 38.460 -0.005 0.000 1.248 140 Y HN 0.375 nan 8.280 nan 0.000 0.559 141 M N 5.411 124.611 119.600 -0.666 0.000 2.535 141 M HA 0.248 4.655 4.480 -0.122 0.000 0.314 141 M C -1.062 174.889 176.300 -0.582 0.000 1.153 141 M CA -0.783 54.262 55.300 -0.425 0.000 0.924 141 M CB 2.054 34.522 32.600 -0.220 0.000 1.710 141 M HN 0.686 nan 8.290 nan 0.000 0.451 142 N N 2.616 121.190 118.700 -0.209 0.000 2.446 142 N HA 0.588 5.255 4.740 -0.122 0.000 0.265 142 N C -1.801 173.681 175.510 -0.046 0.000 0.975 142 N CA -0.383 52.613 53.050 -0.090 0.000 0.928 142 N CB 0.759 39.284 38.487 0.064 0.000 1.160 142 N HN 0.572 nan 8.380 nan 0.000 0.495 143 I N 1.888 122.438 120.570 -0.035 0.000 2.437 143 I HA 0.270 4.367 4.170 -0.122 0.000 0.279 143 I C -0.661 175.471 176.117 0.024 0.000 1.028 143 I CA -0.922 60.379 61.300 0.001 0.000 1.142 143 I CB 1.264 39.278 38.000 0.022 0.000 1.266 143 I HN 0.310 nan 8.210 nan 0.000 0.461 144 D N 6.514 126.925 120.400 0.018 0.000 2.358 144 D HA 0.155 4.722 4.640 -0.122 0.000 0.258 144 D C -0.202 176.114 176.300 0.026 0.000 1.223 144 D CA 0.210 54.223 54.000 0.022 0.000 0.886 144 D CB 2.131 42.941 40.800 0.016 0.000 1.120 144 D HN 0.126 nan 8.370 nan 0.000 0.482 145 V N 3.313 123.250 119.914 0.038 0.000 2.313 145 V HA 0.089 4.136 4.120 -0.122 0.000 0.278 145 V C 0.581 176.694 176.094 0.033 0.000 1.017 145 V CA -0.693 61.633 62.300 0.044 0.000 0.823 145 V CB 1.442 33.316 31.823 0.084 0.000 1.010 145 V HN 0.422 nan 8.190 nan 0.000 0.443 146 T N 5.108 119.675 114.554 0.022 0.000 2.771 146 T HA 0.064 4.341 4.350 -0.122 0.000 0.277 146 T C 0.496 175.210 174.700 0.023 0.000 0.919 146 T CA 0.279 62.390 62.100 0.018 0.000 1.163 146 T CB -0.633 68.241 68.868 0.010 0.000 0.876 146 T HN 0.531 nan 8.240 nan 0.000 0.545 147 N N 3.599 122.314 118.700 0.025 0.000 2.430 147 N HA 0.047 4.714 4.740 -0.122 0.000 0.265 147 N C -0.504 175.017 175.510 0.018 0.000 1.100 147 N CA -0.240 52.826 53.050 0.026 0.000 0.961 147 N CB 1.055 39.557 38.487 0.026 0.000 1.075 147 N HN 0.532 nan 8.380 nan 0.000 0.478 148 D N 2.350 122.760 120.400 0.017 0.000 2.479 148 D HA 0.383 4.950 4.640 -0.122 0.000 0.218 148 D C 0.889 177.187 176.300 -0.004 0.000 1.131 148 D CA -0.123 53.884 54.000 0.012 0.000 0.916 148 D CB -0.123 40.694 40.800 0.029 0.000 1.022 148 D HN 0.793 nan 8.370 nan 0.000 0.515 149 G N 4.245 113.047 108.800 0.002 0.000 3.736 149 G HA2 -0.133 3.753 3.960 -0.122 0.000 0.196 149 G HA3 -0.133 3.753 3.960 -0.122 0.000 0.196 149 G C -1.820 173.087 174.900 0.012 0.000 1.811 149 G CA -0.173 44.929 45.100 0.003 0.000 1.175 149 G HN 0.580 nan 8.290 nan 0.000 0.429 150 P HA 0.713 nan 4.420 nan 0.000 0.276 150 P C -1.201 176.115 177.300 0.027 0.000 1.244 150 P CA -0.332 62.778 63.100 0.016 0.000 0.801 150 P CB 2.239 33.948 31.700 0.014 0.000 1.006 151 V N 1.262 121.187 119.914 0.018 0.000 2.407 151 V HA 0.299 4.346 4.120 -0.122 0.000 0.291 151 V C -0.308 175.791 176.094 0.008 0.000 1.018 151 V CA -0.173 62.144 62.300 0.028 0.000 0.842 151 V CB 1.789 33.648 31.823 0.061 0.000 0.996 151 V HN 0.714 nan 8.190 nan 0.000 0.426 152 T N 6.882 121.443 114.554 0.012 0.000 2.815 152 T HA 0.579 4.855 4.350 -0.122 0.000 0.289 152 T C -0.466 174.249 174.700 0.026 0.000 1.000 152 T CA -0.289 61.826 62.100 0.026 0.000 0.958 152 T CB 0.732 69.613 68.868 0.021 0.000 0.944 152 T HN 0.279 nan 8.240 nan 0.000 0.442 153 I N 3.302 123.899 120.570 0.045 0.000 2.460 153 I HA 0.416 4.512 4.170 -0.122 0.000 0.298 153 I C -0.723 175.483 176.117 0.149 0.000 0.989 153 I CA -1.112 60.217 61.300 0.049 0.000 1.173 153 I CB 1.447 39.448 38.000 0.002 0.000 1.338 153 I HN 0.643 nan 8.210 nan 0.000 0.456 154 Y N 6.648 126.943 120.300 -0.008 0.000 2.327 154 Y HA 0.615 5.088 4.550 -0.128 0.000 0.325 154 Y C -0.944 174.965 175.900 0.015 0.000 0.999 154 Y CA -0.810 57.292 58.100 0.004 0.000 1.195 154 Y CB 1.101 39.550 38.460 -0.017 0.000 1.132 154 Y HN 0.411 nan 8.280 nan 0.000 0.455 155 I N 5.269 125.571 120.570 -0.446 0.000 2.493 155 I HA 0.381 4.478 4.170 -0.122 0.000 0.298 155 I C -0.998 174.700 176.117 -0.699 0.000 0.998 155 I CA -0.781 60.252 61.300 -0.444 0.000 1.137 155 I CB 1.854 39.806 38.000 -0.081 0.000 1.310 155 I HN 0.494 nan 8.210 nan 0.000 0.445 156 D N 2.736 122.814 120.400 -0.537 0.000 2.620 156 D HA 0.152 4.719 4.640 -0.122 0.000 0.252 156 D C 0.760 176.962 176.300 -0.165 0.000 1.207 156 D CA -0.512 53.302 54.000 -0.311 0.000 0.884 156 D CB 1.755 42.399 40.800 -0.260 0.000 1.262 156 D HN 0.666 nan 8.370 nan 0.000 0.552 157 T N 1.069 115.559 114.554 -0.107 0.000 3.007 157 T HA -0.144 4.133 4.350 -0.122 0.000 0.270 157 T C 1.419 176.070 174.700 -0.082 0.000 1.107 157 T CA 1.010 62.977 62.100 -0.222 0.000 1.118 157 T CB -0.354 68.394 68.868 -0.201 0.000 0.889 157 T HN 0.400 nan 8.240 nan 0.000 0.506 158 H N 1.820 120.844 119.070 -0.077 0.000 2.518 158 H HA 0.053 4.537 4.556 -0.120 0.000 0.289 158 H C 1.235 176.531 175.328 -0.053 0.000 1.051 158 H CA 1.157 57.182 56.048 -0.038 0.000 1.280 158 H CB -0.224 29.569 29.762 0.053 0.000 1.380 158 H HN 0.502 nan 8.280 nan 0.000 0.566 159 D N -0.223 120.183 120.400 0.011 0.000 2.324 159 D HA 0.007 4.574 4.640 -0.122 0.000 0.235 159 D C 0.420 176.677 176.300 -0.073 0.000 1.095 159 D CA 0.374 54.360 54.000 -0.023 0.000 0.871 159 D CB 0.774 41.559 40.800 -0.025 0.000 0.906 159 D HN 0.272 nan 8.370 nan 0.000 0.522 160 I N 0.162 120.659 120.570 -0.121 0.000 3.580 160 I HA 0.218 4.315 4.170 -0.122 0.000 0.296 160 I C 0.224 176.265 176.117 -0.127 0.000 1.146 160 I CA -0.812 60.407 61.300 -0.136 0.000 1.051 160 I CB 0.900 38.759 38.000 -0.236 0.000 1.364 160 I HN -0.239 nan 8.210 nan 0.000 0.482 161 N N 0.000 118.640 118.700 -0.100 0.000 1.763 161 N HA 0.000 4.667 4.740 -0.122 0.000 0.220 161 N CA 0.000 53.005 53.050 -0.075 0.000 0.885 161 N CB 0.000 38.463 38.487 -0.040 0.000 1.341 161 N HN 0.000 nan 8.380 nan 0.000 0.667