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 3p3f_1_C DATA FIRST_RESID 7 DATA SEQUENCE VGERFTHDFV VPPHKTVRHL YPESPEFAEA PEVFATGFMV GLMEWACVRA DATA SEQUENCE MAPYLEPGEG SLGTAICVTH TAATPPGLTV TVTAELRSVE GRRLSWRVSA DATA SEQUENCE HDGVDEIGSG THERAVIHLE KFNAKVRQKT P 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 7 V HA 0.000 nan 4.120 nan 0.000 0.244 7 V C 0.000 176.072 176.094 -0.036 0.000 1.182 7 V CA 0.000 62.246 62.300 -0.091 0.000 1.235 7 V CB 0.000 31.763 31.823 -0.100 0.000 1.184 8 G N 3.582 112.360 108.800 -0.038 0.000 2.234 8 G HA2 -0.253 3.704 3.960 -0.005 0.000 0.260 8 G HA3 -0.253 3.704 3.960 -0.005 0.000 0.260 8 G C 0.154 175.080 174.900 0.043 0.000 0.987 8 G CA 0.641 45.743 45.100 0.004 0.000 0.625 8 G HN 0.984 nan 8.290 nan 0.000 0.532 9 E N 1.626 121.861 120.200 0.059 0.000 2.328 9 E HA 0.419 4.766 4.350 -0.005 0.000 0.265 9 E C 0.994 177.700 176.600 0.176 0.000 1.057 9 E CA -0.227 56.242 56.400 0.114 0.000 0.916 9 E CB 0.179 29.962 29.700 0.138 0.000 0.993 9 E HN 0.502 nan 8.360 nan 0.000 0.446 10 R N 3.492 124.092 120.500 0.167 0.000 2.438 10 R HA 0.322 4.659 4.340 -0.005 0.000 0.287 10 R C -0.564 175.905 176.300 0.281 0.000 1.077 10 R CA -0.392 55.825 56.100 0.195 0.000 1.034 10 R CB 0.622 30.992 30.300 0.117 0.000 0.993 10 R HN 0.409 nan 8.270 nan 0.000 0.459 11 F N 1.428 121.450 119.950 0.120 0.000 2.565 11 F HA 0.352 4.876 4.527 -0.005 0.000 0.313 11 F C -0.607 175.227 175.800 0.057 0.000 1.091 11 F CA -0.691 57.363 58.000 0.090 0.000 0.915 11 F CB 2.027 41.090 39.000 0.106 0.000 1.208 11 F HN 0.563 nan 8.300 nan 0.000 0.453 12 T N 1.734 115.692 114.554 -0.993 0.000 2.855 12 T HA 0.472 4.819 4.350 -0.005 0.000 0.281 12 T C -1.473 172.557 174.700 -1.117 0.000 1.007 12 T CA -0.509 61.108 62.100 -0.804 0.000 1.009 12 T CB 1.340 69.980 68.868 -0.381 0.000 0.983 12 T HN 0.822 nan 8.240 nan 0.000 0.455 13 H N 1.203 119.849 119.070 -0.706 0.000 2.823 13 H HA 0.469 5.022 4.556 -0.004 0.000 0.332 13 H C -1.333 173.802 175.328 -0.322 0.000 0.980 13 H CA -0.603 55.133 56.048 -0.520 0.000 1.286 13 H CB 0.887 30.390 29.762 -0.432 0.000 1.541 13 H HN 0.614 nan 8.280 nan 0.000 0.521 14 D N 4.594 124.632 120.400 -0.603 0.000 2.163 14 D HA 0.236 4.873 4.640 -0.005 0.000 0.248 14 D C -0.983 175.070 176.300 -0.411 0.000 1.035 14 D CA -0.185 53.575 54.000 -0.400 0.000 0.872 14 D CB 1.853 42.492 40.800 -0.267 0.000 1.183 14 D HN 0.395 nan 8.370 nan 0.000 0.445 15 F N 1.798 121.495 119.950 -0.421 0.000 2.787 15 F HA 0.197 4.722 4.527 -0.003 0.000 0.340 15 F C -1.241 174.387 175.800 -0.287 0.000 1.232 15 F CA -0.727 57.056 58.000 -0.362 0.000 1.051 15 F CB 1.013 39.810 39.000 -0.338 0.000 1.330 15 F HN 0.027 nan 8.300 nan 0.000 0.522 16 V N 6.361 125.842 119.914 -0.722 0.000 2.521 16 V HA 0.135 4.252 4.120 -0.005 0.000 0.286 16 V C 0.114 175.631 176.094 -0.963 0.000 1.034 16 V CA -0.447 61.471 62.300 -0.637 0.000 1.045 16 V CB 0.933 32.487 31.823 -0.448 0.000 0.974 16 V HN 0.510 nan 8.190 nan 0.000 0.480 17 V N 9.409 128.932 119.914 -0.653 0.000 2.439 17 V HA 0.184 4.301 4.120 -0.005 0.000 0.271 17 V C -1.598 174.231 176.094 -0.442 0.000 1.040 17 V CA -0.980 60.974 62.300 -0.576 0.000 1.002 17 V CB 0.800 32.327 31.823 -0.494 0.000 1.000 17 V HN 0.798 nan 8.190 nan 0.000 0.477 18 P HA 0.365 nan 4.420 nan 0.000 0.279 18 P C -2.342 174.744 177.300 -0.357 0.000 1.276 18 P CA -2.070 60.785 63.100 -0.408 0.000 0.801 18 P CB 0.444 31.789 31.700 -0.592 0.000 1.127 19 P HA -0.108 nan 4.420 nan 0.000 0.221 19 P C 0.947 178.112 177.300 -0.225 0.000 1.150 19 P CA 1.524 64.556 63.100 -0.114 0.000 0.800 19 P CB -0.552 31.146 31.700 -0.004 0.000 0.787 20 H N -1.716 117.121 119.070 -0.387 0.000 2.567 20 H HA 0.302 4.855 4.556 -0.006 0.000 0.294 20 H C 0.291 175.302 175.328 -0.527 0.000 1.050 20 H CA 0.052 55.570 56.048 -0.882 0.000 1.168 20 H CB -0.137 29.247 29.762 -0.630 0.000 1.422 20 H HN -0.010 nan 8.280 nan 0.000 0.562 21 K N 1.800 121.955 120.400 -0.408 0.000 2.564 21 K HA 0.111 4.428 4.320 -0.005 0.000 0.205 21 K C 0.480 177.220 176.600 0.233 0.000 1.053 21 K CA 0.006 56.053 56.287 -0.399 0.000 1.072 21 K CB 1.040 33.356 32.500 -0.307 0.000 0.822 21 K HN 0.458 nan 8.250 nan 0.000 0.497 22 T N -2.880 111.862 114.554 0.313 0.000 2.849 22 T HA 0.178 4.525 4.350 -0.005 0.000 0.284 22 T C 1.804 176.739 174.700 0.391 0.000 1.004 22 T CA -0.677 61.637 62.100 0.357 0.000 1.021 22 T CB 1.335 70.386 68.868 0.305 0.000 1.013 22 T HN -0.177 nan 8.240 nan 0.000 0.527 23 V N 1.869 121.899 119.914 0.193 0.000 2.311 23 V HA -0.294 3.823 4.120 -0.005 0.000 0.256 23 V C 2.892 179.028 176.094 0.070 0.000 1.077 23 V CA 2.331 64.638 62.300 0.011 0.000 1.067 23 V CB -1.059 30.660 31.823 -0.173 0.000 0.659 23 V HN 0.853 nan 8.190 nan 0.000 0.451 24 R N -1.110 119.468 120.500 0.131 0.000 2.189 24 R HA -0.072 4.265 4.340 -0.005 0.000 0.218 24 R C 2.020 178.356 176.300 0.060 0.000 1.074 24 R CA 1.173 57.336 56.100 0.105 0.000 0.991 24 R CB -0.313 29.997 30.300 0.018 0.000 0.883 24 R HN 0.648 nan 8.270 nan 0.000 0.457 25 H N -0.627 118.593 119.070 0.249 0.000 2.551 25 H HA 0.041 4.595 4.556 -0.004 0.000 0.266 25 H C 1.490 177.001 175.328 0.305 0.000 0.964 25 H CA 0.207 56.425 56.048 0.284 0.000 1.180 25 H CB 0.361 30.317 29.762 0.322 0.000 1.408 25 H HN -0.004 nan 8.280 nan 0.000 0.563 26 L N -0.470 120.942 121.223 0.315 0.000 2.005 26 L HA -0.075 4.262 4.340 -0.005 0.000 0.207 26 L C -0.206 176.547 176.870 -0.195 0.000 1.072 26 L CA 1.634 56.414 54.840 -0.100 0.000 0.744 26 L CB 0.049 41.909 42.059 -0.331 0.000 0.895 26 L HN 0.160 nan 8.230 nan 0.000 0.433 27 Y N -0.967 119.409 120.300 0.127 0.000 2.646 27 Y HA 0.326 4.874 4.550 -0.004 0.000 0.334 27 Y C -1.811 174.166 175.900 0.129 0.000 1.004 27 Y CA -1.977 56.205 58.100 0.138 0.000 1.301 27 Y CB 0.806 39.376 38.460 0.184 0.000 1.093 27 Y HN 0.075 nan 8.280 nan 0.000 0.530 28 P HA -0.071 nan 4.420 nan 0.000 0.229 28 P C 0.659 178.023 177.300 0.107 0.000 1.160 28 P CA 1.029 64.190 63.100 0.102 0.000 0.777 28 P CB 0.459 32.193 31.700 0.058 0.000 0.814 29 E N -0.886 119.402 120.200 0.147 0.000 2.409 29 E HA -0.033 4.314 4.350 -0.005 0.000 0.198 29 E C 0.677 177.308 176.600 0.052 0.000 1.024 29 E CA 0.503 56.965 56.400 0.103 0.000 0.861 29 E CB -0.520 29.262 29.700 0.137 0.000 0.788 29 E HN 0.044 nan 8.360 nan 0.000 0.521 30 S N 0.786 116.522 115.700 0.061 0.000 2.434 30 S HA 0.228 4.695 4.470 -0.005 0.000 0.318 30 S C -1.949 172.611 174.600 -0.067 0.000 1.062 30 S CA -1.859 56.290 58.200 -0.084 0.000 1.116 30 S CB 0.704 63.761 63.200 -0.239 0.000 0.977 30 S HN -0.192 nan 8.310 nan 0.000 0.480 31 P HA -0.051 nan 4.420 nan 0.000 0.216 31 P C 0.700 177.966 177.300 -0.057 0.000 1.153 31 P CA 0.993 64.065 63.100 -0.045 0.000 0.848 31 P CB 0.115 31.785 31.700 -0.050 0.000 0.787 32 E N -1.716 118.389 120.200 -0.158 0.000 2.472 32 E HA -0.087 4.260 4.350 -0.005 0.000 0.200 32 E C 0.845 177.425 176.600 -0.033 0.000 1.046 32 E CA 0.692 57.004 56.400 -0.148 0.000 0.871 32 E CB -0.776 28.781 29.700 -0.237 0.000 0.806 32 E HN 0.291 nan 8.360 nan 0.000 0.533 33 F N -0.569 119.383 119.950 0.004 0.000 2.727 33 F HA 0.395 4.920 4.527 -0.005 0.000 0.302 33 F C 1.832 177.644 175.800 0.020 0.000 1.097 33 F CA -0.671 57.339 58.000 0.016 0.000 1.330 33 F CB -0.500 38.520 39.000 0.034 0.000 1.084 33 F HN 0.012 nan 8.300 nan 0.000 0.578 34 A N -0.078 122.842 122.820 0.166 0.000 2.019 34 A HA -0.149 4.168 4.320 -0.005 0.000 0.219 34 A C 1.998 179.634 177.584 0.086 0.000 1.164 34 A CA 1.411 53.509 52.037 0.101 0.000 0.644 34 A CB -0.481 18.555 19.000 0.059 0.000 0.805 34 A HN 0.390 nan 8.150 nan 0.000 0.449 35 E N -0.136 120.120 120.200 0.093 0.000 2.478 35 E HA 0.275 4.622 4.350 -0.005 0.000 0.194 35 E C 0.681 177.323 176.600 0.069 0.000 1.045 35 E CA 0.023 56.465 56.400 0.070 0.000 0.868 35 E CB 0.005 29.742 29.700 0.061 0.000 0.885 35 E HN 0.595 nan 8.360 nan 0.000 0.505 36 A N 2.997 125.868 122.820 0.086 0.000 2.462 36 A HA 0.214 4.531 4.320 -0.005 0.000 0.243 36 A C -2.141 175.468 177.584 0.042 0.000 1.076 36 A CA -1.145 50.923 52.037 0.051 0.000 0.773 36 A CB -0.163 18.844 19.000 0.012 0.000 1.010 36 A HN -0.087 nan 8.150 nan 0.000 0.493 37 P HA 0.113 nan 4.420 nan 0.000 0.269 37 P C -0.408 176.924 177.300 0.054 0.000 1.215 37 P CA -0.131 62.990 63.100 0.034 0.000 0.780 37 P CB 0.414 32.125 31.700 0.019 0.000 0.898 38 E N 1.291 121.530 120.200 0.064 0.000 1.802 38 E HA 0.211 4.558 4.350 -0.005 0.000 0.265 38 E C -0.122 176.531 176.600 0.089 0.000 1.168 38 E CA -0.019 56.435 56.400 0.090 0.000 1.033 38 E CB -0.186 29.565 29.700 0.086 0.000 1.095 38 E HN 0.236 nan 8.360 nan 0.000 0.436 39 V N -1.138 118.844 119.914 0.112 0.000 3.130 39 V HA 0.458 4.575 4.120 -0.005 0.000 0.310 39 V C -0.138 176.105 176.094 0.249 0.000 1.158 39 V CA -1.384 61.000 62.300 0.141 0.000 1.029 39 V CB 1.597 33.471 31.823 0.085 0.000 1.057 39 V HN 0.193 nan 8.190 nan 0.000 0.436 40 F N 2.992 123.006 119.950 0.107 0.000 2.571 40 F HA 0.574 5.099 4.527 -0.003 0.000 0.390 40 F C 0.897 176.850 175.800 0.256 0.000 1.043 40 F CA 0.018 58.125 58.000 0.178 0.000 1.164 40 F CB -0.101 39.005 39.000 0.177 0.000 1.049 40 F HN 0.994 nan 8.300 nan 0.000 0.552 41 A N 5.049 127.933 122.820 0.106 0.000 2.407 41 A HA 0.268 4.585 4.320 -0.005 0.000 0.248 41 A C 1.344 178.823 177.584 -0.174 0.000 1.082 41 A CA 0.180 52.219 52.037 0.004 0.000 0.785 41 A CB 0.130 19.141 19.000 0.018 0.000 1.020 41 A HN 0.891 nan 8.150 nan 0.000 0.489 42 T N 2.475 117.002 114.554 -0.045 0.000 2.720 42 T HA -0.143 4.204 4.350 -0.005 0.000 0.268 42 T C 2.073 176.613 174.700 -0.267 0.000 1.037 42 T CA 2.189 64.205 62.100 -0.140 0.000 1.144 42 T CB -0.441 68.449 68.868 0.037 0.000 0.864 42 T HN 0.935 nan 8.240 nan 0.000 0.444 43 G N 0.369 109.016 108.800 -0.254 0.000 2.442 43 G HA2 -0.164 3.793 3.960 -0.005 0.000 0.219 43 G HA3 -0.164 3.793 3.960 -0.005 0.000 0.219 43 G C 1.208 175.891 174.900 -0.361 0.000 1.141 43 G CA 0.461 45.378 45.100 -0.305 0.000 0.763 43 G HN 0.435 nan 8.290 nan 0.000 0.554 44 F N -0.047 119.710 119.950 -0.322 0.000 2.206 44 F HA 0.216 4.741 4.527 -0.003 0.000 0.298 44 F C 2.680 178.179 175.800 -0.502 0.000 1.090 44 F CA 0.947 58.727 58.000 -0.368 0.000 1.323 44 F CB -0.396 38.398 39.000 -0.344 0.000 1.028 44 F HN 0.085 nan 8.300 nan 0.000 0.492 45 M N -0.528 118.683 119.600 -0.648 0.000 2.108 45 M HA -0.192 4.285 4.480 -0.005 0.000 0.261 45 M C 2.044 178.219 176.300 -0.209 0.000 1.066 45 M CA 1.526 56.573 55.300 -0.421 0.000 1.107 45 M CB -0.265 32.005 32.600 -0.549 0.000 1.356 45 M HN -0.001 nan 8.290 nan 0.000 0.406 46 V N 0.419 120.191 119.914 -0.236 0.000 2.261 46 V HA -0.225 3.892 4.120 -0.005 0.000 0.246 46 V C 2.576 178.569 176.094 -0.168 0.000 1.047 46 V CA 2.254 64.437 62.300 -0.196 0.000 1.015 46 V CB -1.538 30.180 31.823 -0.174 0.000 0.642 46 V HN 0.739 nan 8.190 nan 0.000 0.446 47 G N -0.610 108.125 108.800 -0.109 0.000 2.450 47 G HA2 -0.269 3.688 3.960 -0.005 0.000 0.220 47 G HA3 -0.269 3.688 3.960 -0.005 0.000 0.220 47 G C 1.561 176.467 174.900 0.011 0.000 1.130 47 G CA 1.156 46.227 45.100 -0.048 0.000 0.760 47 G HN 0.453 nan 8.290 nan 0.000 0.557 48 L N -0.017 121.229 121.223 0.038 0.000 2.156 48 L HA 0.243 4.581 4.340 -0.005 0.000 0.208 48 L C 2.782 179.622 176.870 -0.050 0.000 1.095 48 L CA 1.300 56.189 54.840 0.081 0.000 0.770 48 L CB -0.226 41.911 42.059 0.131 0.000 0.914 48 L HN 0.220 nan 8.230 nan 0.000 0.439 49 M N -1.150 118.385 119.600 -0.108 0.000 2.156 49 M HA -0.161 4.316 4.480 -0.005 0.000 0.264 49 M C 2.048 178.182 176.300 -0.276 0.000 1.067 49 M CA 1.546 56.733 55.300 -0.187 0.000 1.131 49 M CB -0.328 32.151 32.600 -0.202 0.000 1.368 49 M HN 0.228 nan 8.290 nan 0.000 0.416 50 E N -0.475 119.538 120.200 -0.311 0.000 2.085 50 E HA -0.251 4.096 4.350 -0.005 0.000 0.194 50 E C 1.754 178.298 176.600 -0.094 0.000 0.994 50 E CA 1.261 57.511 56.400 -0.249 0.000 0.801 50 E CB -0.276 29.317 29.700 -0.178 0.000 0.743 50 E HN 0.592 nan 8.360 nan 0.000 0.453 51 W N 1.791 122.907 121.300 -0.306 0.000 2.355 51 W HA -0.114 4.543 4.660 -0.006 0.000 0.309 51 W C 2.332 178.587 176.519 -0.440 0.000 1.206 51 W CA 1.608 58.753 57.345 -0.333 0.000 1.284 51 W CB -0.808 28.451 29.460 -0.334 0.000 1.145 51 W HN 0.015 nan 8.180 nan 0.000 0.502 52 A N 0.087 122.617 122.820 -0.483 0.000 1.873 52 A HA -0.284 4.033 4.320 -0.005 0.000 0.218 52 A C 2.238 179.723 177.584 -0.165 0.000 1.193 52 A CA 2.468 54.284 52.037 -0.369 0.000 0.629 52 A CB -1.520 17.320 19.000 -0.268 0.000 0.826 52 A HN 0.349 nan 8.150 nan 0.000 0.447 53 C N -1.467 117.615 119.300 -0.364 0.000 2.413 53 C HA -0.076 4.381 4.460 -0.005 0.000 0.276 53 C C 2.729 177.484 174.990 -0.391 0.000 1.236 53 C CA 1.001 59.580 59.018 -0.731 0.000 1.735 53 C CB -1.397 25.789 27.740 -0.924 0.000 2.031 53 C HN 0.463 nan 8.230 nan 0.000 0.474 54 V N 0.816 120.630 119.914 -0.166 0.000 2.324 54 V HA -0.264 3.853 4.120 -0.005 0.000 0.250 54 V C 2.637 178.725 176.094 -0.010 0.000 1.060 54 V CA 2.005 64.282 62.300 -0.039 0.000 1.042 54 V CB -0.609 31.229 31.823 0.025 0.000 0.650 54 V HN 0.522 nan 8.190 nan 0.000 0.450 55 R N -0.215 120.288 120.500 0.005 0.000 2.081 55 R HA -0.105 4.233 4.340 -0.005 0.000 0.235 55 R C 2.397 178.562 176.300 -0.224 0.000 1.131 55 R CA 1.407 57.482 56.100 -0.040 0.000 0.960 55 R CB -0.586 29.745 30.300 0.051 0.000 0.856 55 R HN 0.540 nan 8.270 nan 0.000 0.436 56 A N 1.725 124.368 122.820 -0.295 0.000 1.972 56 A HA -0.155 4.162 4.320 -0.005 0.000 0.219 56 A C 2.109 179.748 177.584 0.092 0.000 1.169 56 A CA 1.598 53.481 52.037 -0.256 0.000 0.635 56 A CB -0.424 18.521 19.000 -0.091 0.000 0.810 56 A HN 0.401 nan 8.150 nan 0.000 0.446 57 M N -2.585 117.095 119.600 0.133 0.000 2.441 57 M HA 0.458 4.935 4.480 -0.005 0.000 0.244 57 M C 1.798 178.221 176.300 0.205 0.000 1.122 57 M CA 0.808 56.277 55.300 0.282 0.000 1.041 57 M CB -0.166 32.598 32.600 0.274 0.000 1.438 57 M HN 0.159 nan 8.290 nan 0.000 0.484 58 A N 2.057 124.926 122.820 0.082 0.000 2.032 58 A HA -0.037 4.280 4.320 -0.005 0.000 0.221 58 A C -0.332 177.269 177.584 0.030 0.000 1.165 58 A CA 1.364 53.427 52.037 0.043 0.000 0.645 58 A CB -1.678 17.328 19.000 0.010 0.000 0.807 58 A HN 0.431 nan 8.150 nan 0.000 0.453 59 P HA -0.071 nan 4.420 nan 0.000 0.218 59 P C 0.661 177.894 177.300 -0.113 0.000 1.152 59 P CA 0.864 63.901 63.100 -0.106 0.000 0.826 59 P CB -0.139 31.418 31.700 -0.238 0.000 0.790 60 Y N -1.558 118.744 120.300 0.003 0.000 2.561 60 Y HA 0.013 4.561 4.550 -0.005 0.000 0.291 60 Y C 1.156 177.057 175.900 0.002 0.000 1.141 60 Y CA 0.077 58.181 58.100 0.006 0.000 1.303 60 Y CB -0.242 38.230 38.460 0.019 0.000 1.015 60 Y HN -0.100 nan 8.280 nan 0.000 0.547 61 L N 1.030 122.323 121.223 0.116 0.000 2.360 61 L HA 0.260 4.597 4.340 -0.005 0.000 0.271 61 L C 0.142 177.027 176.870 0.024 0.000 1.057 61 L CA -0.540 54.338 54.840 0.065 0.000 0.803 61 L CB 1.093 43.179 42.059 0.046 0.000 1.207 61 L HN 0.128 nan 8.230 nan 0.000 0.445 62 E N 2.456 122.660 120.200 0.005 0.000 2.202 62 E HA 0.376 4.723 4.350 -0.005 0.000 0.272 62 E C -2.301 174.276 176.600 -0.039 0.000 0.951 62 E CA -1.968 54.425 56.400 -0.012 0.000 0.813 62 E CB 0.931 30.628 29.700 -0.005 0.000 1.151 62 E HN 0.260 nan 8.360 nan 0.000 0.398 63 P HA -0.135 nan 4.420 nan 0.000 0.259 63 P C 0.791 178.037 177.300 -0.091 0.000 1.155 63 P CA 1.514 64.587 63.100 -0.045 0.000 0.759 63 P CB 0.103 31.789 31.700 -0.023 0.000 0.753 64 G N 2.018 110.752 108.800 -0.110 0.000 2.199 64 G HA2 -0.242 3.715 3.960 -0.005 0.000 0.254 64 G HA3 -0.242 3.715 3.960 -0.005 0.000 0.254 64 G C 0.073 174.794 174.900 -0.298 0.000 0.982 64 G CA -0.156 44.819 45.100 -0.209 0.000 0.632 64 G HN 0.558 nan 8.290 nan 0.000 0.529 65 E N 0.032 120.116 120.200 -0.194 0.000 2.248 65 E HA 0.593 4.940 4.350 -0.005 0.000 0.272 65 E C 0.781 177.333 176.600 -0.080 0.000 1.008 65 E CA 0.077 56.392 56.400 -0.141 0.000 0.856 65 E CB 1.510 31.158 29.700 -0.086 0.000 1.120 65 E HN 0.431 nan 8.360 nan 0.000 0.397 66 G N 0.446 109.204 108.800 -0.070 0.000 3.137 66 G HA2 0.595 4.553 3.960 -0.005 0.000 0.196 66 G HA3 0.595 4.553 3.960 -0.005 0.000 0.196 66 G C -1.050 173.816 174.900 -0.057 0.000 1.135 66 G CA -0.166 44.900 45.100 -0.056 0.000 0.803 66 G HN 0.578 nan 8.290 nan 0.000 0.619 67 S N -1.343 114.312 115.700 -0.075 0.000 2.587 67 S HA 0.714 5.181 4.470 -0.005 0.000 0.269 67 S C -1.900 172.631 174.600 -0.116 0.000 1.154 67 S CA -0.790 57.361 58.200 -0.082 0.000 0.824 67 S CB 1.726 64.912 63.200 -0.023 0.000 1.118 67 S HN 0.737 nan 8.310 nan 0.000 0.462 68 L N 1.368 122.515 121.223 -0.127 0.000 2.408 68 L HA 0.629 4.966 4.340 -0.005 0.000 0.268 68 L C 0.756 177.599 176.870 -0.045 0.000 0.986 68 L CA -0.346 54.422 54.840 -0.121 0.000 0.820 68 L CB 1.431 43.344 42.059 -0.244 0.000 1.303 68 L HN 1.181 nan 8.230 nan 0.000 0.411 69 G N 0.600 109.417 108.800 0.028 0.000 2.343 69 G HA2 0.324 4.281 3.960 -0.005 0.000 0.254 69 G HA3 0.324 4.281 3.960 -0.005 0.000 0.254 69 G C 0.806 175.734 174.900 0.047 0.000 1.277 69 G CA 0.341 45.510 45.100 0.114 0.000 0.909 69 G HN 0.801 nan 8.290 nan 0.000 0.502 70 T N -1.302 113.235 114.554 -0.028 0.000 3.001 70 T HA 0.611 4.958 4.350 -0.005 0.000 0.251 70 T C 0.657 175.365 174.700 0.013 0.000 1.040 70 T CA 0.638 62.734 62.100 -0.007 0.000 0.985 70 T CB 0.435 69.288 68.868 -0.025 0.000 1.011 70 T HN 1.483 nan 8.240 nan 0.000 0.509 71 A N 0.259 123.093 122.820 0.024 0.000 2.583 71 A HA 0.754 5.071 4.320 -0.005 0.000 0.292 71 A C -2.180 175.524 177.584 0.200 0.000 1.045 71 A CA -0.882 51.200 52.037 0.074 0.000 0.672 71 A CB 1.029 20.050 19.000 0.035 0.000 1.283 71 A HN 0.454 nan 8.150 nan 0.000 0.419 72 I N -0.027 120.646 120.570 0.171 0.000 2.692 72 I HA 0.675 4.842 4.170 -0.005 0.000 0.293 72 I C -1.369 174.801 176.117 0.089 0.000 1.200 72 I CA -0.092 61.317 61.300 0.182 0.000 1.036 72 I CB 2.063 40.130 38.000 0.112 0.000 1.258 72 I HN 1.034 nan 8.210 nan 0.000 0.421 73 C N 8.564 127.912 119.300 0.080 0.000 2.949 73 C HA 0.801 5.259 4.460 -0.005 0.000 0.306 73 C C -1.074 173.942 174.990 0.045 0.000 1.045 73 C CA -0.217 58.832 59.018 0.052 0.000 1.414 73 C CB -0.497 27.274 27.740 0.051 0.000 1.854 73 C HN 0.680 nan 8.230 nan 0.000 0.487 74 V N 3.088 123.018 119.914 0.027 0.000 3.078 74 V HA 0.898 5.015 4.120 -0.005 0.000 0.311 74 V C 0.112 176.222 176.094 0.026 0.000 1.138 74 V CA -0.275 62.039 62.300 0.022 0.000 1.007 74 V CB 1.560 33.380 31.823 -0.005 0.000 1.045 74 V HN 0.738 nan 8.190 nan 0.000 0.432 75 T N -0.698 113.879 114.554 0.039 0.000 2.849 75 T HA 0.513 4.860 4.350 -0.005 0.000 0.284 75 T C -0.302 174.462 174.700 0.107 0.000 1.004 75 T CA -0.146 61.991 62.100 0.063 0.000 1.021 75 T CB 0.778 69.681 68.868 0.059 0.000 1.013 75 T HN 1.135 nan 8.240 nan 0.000 0.527 76 H N 0.500 119.571 119.070 0.001 0.000 2.974 76 H HA 0.343 4.896 4.556 -0.005 0.000 0.285 76 H C 0.362 175.692 175.328 0.002 0.000 1.227 76 H CA -0.580 55.468 56.048 0.001 0.000 1.569 76 H CB 0.743 30.497 29.762 -0.014 0.000 1.648 76 H HN 0.919 nan 8.280 nan 0.000 0.521 77 T N 0.930 115.555 114.554 0.118 0.000 3.044 77 T HA 0.586 4.933 4.350 -0.005 0.000 0.260 77 T C 0.316 175.008 174.700 -0.013 0.000 1.019 77 T CA 0.110 62.227 62.100 0.028 0.000 0.921 77 T CB 0.599 69.489 68.868 0.036 0.000 1.053 77 T HN 0.442 nan 8.240 nan 0.000 0.533 78 A N 0.373 123.175 122.820 -0.030 0.000 2.594 78 A HA 0.833 5.150 4.320 -0.005 0.000 0.296 78 A C -0.751 176.791 177.584 -0.070 0.000 1.061 78 A CA -0.647 51.360 52.037 -0.050 0.000 0.689 78 A CB 0.758 19.741 19.000 -0.028 0.000 1.280 78 A HN 0.729 nan 8.150 nan 0.000 0.406 79 A N 0.529 123.308 122.820 -0.069 0.000 2.282 79 A HA 0.878 5.195 4.320 -0.005 0.000 0.319 79 A C -0.007 177.596 177.584 0.031 0.000 1.121 79 A CA -0.310 51.700 52.037 -0.046 0.000 0.836 79 A CB 0.688 19.653 19.000 -0.058 0.000 1.146 79 A HN 1.122 nan 8.150 nan 0.000 0.494 80 T N 3.776 118.389 114.554 0.098 0.000 2.890 80 T HA 0.564 4.912 4.350 -0.005 0.000 0.295 80 T C -2.834 171.913 174.700 0.078 0.000 0.993 80 T CA -0.773 61.382 62.100 0.092 0.000 0.979 80 T CB 1.579 70.530 68.868 0.140 0.000 0.967 80 T HN 0.562 nan 8.240 nan 0.000 0.441 81 P HA 0.451 nan 4.420 nan 0.000 0.278 81 P C -2.841 174.440 177.300 -0.031 0.000 1.266 81 P CA -2.064 61.043 63.100 0.012 0.000 0.807 81 P CB -0.221 31.478 31.700 -0.001 0.000 1.094 82 P HA 0.169 nan 4.420 nan 0.000 0.272 82 P C 0.992 178.228 177.300 -0.108 0.000 1.223 82 P CA 1.042 64.082 63.100 -0.099 0.000 0.784 82 P CB -0.008 31.645 31.700 -0.078 0.000 0.923 83 G N -0.096 108.612 108.800 -0.155 0.000 2.284 83 G HA2 -0.212 3.745 3.960 -0.005 0.000 0.230 83 G HA3 -0.212 3.745 3.960 -0.005 0.000 0.230 83 G C -0.194 174.619 174.900 -0.145 0.000 1.021 83 G CA -0.380 44.637 45.100 -0.138 0.000 0.619 83 G HN 0.450 nan 8.290 nan 0.000 0.510 84 L N 2.037 123.175 121.223 -0.142 0.000 2.436 84 L HA 0.569 4.906 4.340 -0.005 0.000 0.265 84 L C 0.867 177.630 176.870 -0.178 0.000 1.168 84 L CA 0.503 55.267 54.840 -0.127 0.000 0.815 84 L CB 1.239 43.245 42.059 -0.089 0.000 1.109 84 L HN 0.126 nan 8.230 nan 0.000 0.462 85 T N 2.329 116.799 114.554 -0.141 0.000 2.728 85 T HA 0.380 4.727 4.350 -0.005 0.000 0.296 85 T C -0.244 174.393 174.700 -0.105 0.000 0.940 85 T CA -0.400 61.604 62.100 -0.159 0.000 1.013 85 T CB 0.603 69.390 68.868 -0.135 0.000 0.912 85 T HN 0.218 nan 8.240 nan 0.000 0.484 86 V N 4.717 124.561 119.914 -0.117 0.000 2.406 86 V HA 0.269 4.387 4.120 -0.005 0.000 0.272 86 V C 0.715 176.800 176.094 -0.015 0.000 1.043 86 V CA -0.418 61.861 62.300 -0.035 0.000 0.915 86 V CB 1.243 33.044 31.823 -0.037 0.000 0.988 86 V HN 0.872 nan 8.190 nan 0.000 0.466 87 T N 5.325 119.882 114.554 0.006 0.000 2.743 87 T HA 0.415 4.762 4.350 -0.005 0.000 0.292 87 T C -0.134 174.568 174.700 0.003 0.000 0.972 87 T CA -0.182 61.895 62.100 -0.039 0.000 0.967 87 T CB 1.147 69.975 68.868 -0.066 0.000 0.926 87 T HN 0.352 nan 8.240 nan 0.000 0.459 88 V N 4.625 124.533 119.914 -0.009 0.000 2.465 88 V HA 0.361 4.478 4.120 -0.005 0.000 0.279 88 V C 0.596 176.658 176.094 -0.053 0.000 1.045 88 V CA -0.466 61.836 62.300 0.003 0.000 0.938 88 V CB 1.576 33.409 31.823 0.017 0.000 0.986 88 V HN 0.881 nan 8.190 nan 0.000 0.467 89 T N 4.744 119.290 114.554 -0.015 0.000 2.758 89 T HA 0.668 5.016 4.350 -0.005 0.000 0.285 89 T C -0.029 174.708 174.700 0.061 0.000 0.981 89 T CA -0.247 61.848 62.100 -0.009 0.000 0.965 89 T CB 1.359 70.236 68.868 0.016 0.000 0.927 89 T HN 0.881 nan 8.240 nan 0.000 0.448 90 A N 3.426 126.315 122.820 0.115 0.000 2.318 90 A HA 0.702 5.020 4.320 -0.005 0.000 0.324 90 A C -0.265 177.568 177.584 0.415 0.000 1.170 90 A CA -0.682 51.495 52.037 0.234 0.000 0.810 90 A CB 0.884 19.936 19.000 0.088 0.000 1.198 90 A HN 0.790 nan 8.150 nan 0.000 0.484 91 E N 1.811 122.292 120.200 0.470 0.000 2.218 91 E HA 0.339 4.686 4.350 -0.005 0.000 0.263 91 E C -1.437 175.286 176.600 0.205 0.000 0.879 91 E CA -0.846 55.753 56.400 0.331 0.000 0.762 91 E CB 1.719 31.523 29.700 0.173 0.000 1.166 91 E HN 0.617 nan 8.360 nan 0.000 0.415 92 L N 4.389 125.558 121.223 -0.090 0.000 2.477 92 L HA 0.112 4.449 4.340 -0.005 0.000 0.272 92 L C 0.968 177.622 176.870 -0.359 0.000 1.157 92 L CA 0.982 55.436 54.840 -0.642 0.000 0.889 92 L CB 0.331 41.953 42.059 -0.729 0.000 1.158 92 L HN 0.615 nan 8.230 nan 0.000 0.473 93 R N 1.777 122.048 120.500 -0.382 0.000 2.146 93 R HA 0.217 4.554 4.340 -0.005 0.000 0.206 93 R C -0.156 176.018 176.300 -0.209 0.000 1.049 93 R CA 0.846 56.821 56.100 -0.210 0.000 1.029 93 R CB 0.286 30.501 30.300 -0.142 0.000 0.949 93 R HN 0.832 nan 8.270 nan 0.000 0.471 94 S N -1.324 114.204 115.700 -0.286 0.000 2.552 94 S HA 0.386 4.853 4.470 -0.005 0.000 0.272 94 S C -1.005 173.425 174.600 -0.283 0.000 1.150 94 S CA -1.001 57.062 58.200 -0.229 0.000 0.849 94 S CB 2.382 65.489 63.200 -0.154 0.000 1.113 94 S HN -0.151 nan 8.310 nan 0.000 0.458 95 V N 2.255 122.039 119.914 -0.218 0.000 2.380 95 V HA 0.421 4.538 4.120 -0.005 0.000 0.272 95 V C 0.565 176.582 176.094 -0.127 0.000 1.011 95 V CA -0.375 61.803 62.300 -0.204 0.000 0.826 95 V CB 0.545 32.229 31.823 -0.232 0.000 1.040 95 V HN 1.009 nan 8.190 nan 0.000 0.441 96 E N 3.029 123.166 120.200 -0.106 0.000 3.069 96 E HA 0.263 4.610 4.350 -0.005 0.000 0.418 96 E C 1.725 178.294 176.600 -0.052 0.000 0.402 96 E CA 1.017 57.375 56.400 -0.070 0.000 2.494 96 E CB 0.020 29.684 29.700 -0.060 0.000 2.058 96 E HN 0.625 nan 8.360 nan 0.000 0.487 97 G N -0.171 108.606 108.800 -0.039 0.000 2.648 97 G HA2 -0.096 3.861 3.960 -0.005 0.000 0.217 97 G HA3 -0.096 3.861 3.960 -0.005 0.000 0.217 97 G C 1.040 175.928 174.900 -0.021 0.000 1.386 97 G CA 0.167 45.253 45.100 -0.024 0.000 0.920 97 G HN 0.156 nan 8.290 nan 0.000 0.540 98 R N 0.048 120.539 120.500 -0.015 0.000 2.334 98 R HA 0.254 4.591 4.340 -0.005 0.000 0.216 98 R C 0.305 176.590 176.300 -0.025 0.000 0.905 98 R CA -0.204 55.889 56.100 -0.012 0.000 1.064 98 R CB 0.457 30.759 30.300 0.002 0.000 1.046 98 R HN 0.110 nan 8.270 nan 0.000 0.508 99 R N 1.145 121.622 120.500 -0.039 0.000 2.265 99 R HA 0.302 4.640 4.340 -0.005 0.000 0.319 99 R C -1.028 175.219 176.300 -0.088 0.000 1.006 99 R CA -0.537 55.532 56.100 -0.051 0.000 0.880 99 R CB 1.002 31.273 30.300 -0.049 0.000 1.077 99 R HN -0.155 nan 8.270 nan 0.000 0.454 100 L N 1.688 122.866 121.223 -0.075 0.000 2.322 100 L HA 0.408 4.745 4.340 -0.005 0.000 0.281 100 L C -0.301 176.453 176.870 -0.193 0.000 1.014 100 L CA 0.057 54.790 54.840 -0.178 0.000 0.815 100 L CB 2.127 44.152 42.059 -0.056 0.000 1.247 100 L HN 0.528 nan 8.230 nan 0.000 0.421 101 S N 1.630 117.089 115.700 -0.401 0.000 2.500 101 S HA 0.717 5.185 4.470 -0.005 0.000 0.301 101 S C -1.597 172.733 174.600 -0.450 0.000 1.092 101 S CA -0.569 57.473 58.200 -0.262 0.000 1.030 101 S CB 0.985 64.100 63.200 -0.142 0.000 1.031 101 S HN 0.406 nan 8.310 nan 0.000 0.483 102 W N 1.587 122.878 121.300 -0.014 0.000 2.883 102 W HA 0.542 5.200 4.660 -0.004 0.000 0.335 102 W C -0.070 176.476 176.519 0.045 0.000 1.083 102 W CA -0.911 56.451 57.345 0.028 0.000 1.233 102 W CB 1.069 30.573 29.460 0.073 0.000 1.412 102 W HN 0.495 nan 8.180 nan 0.000 0.490 103 R N 2.593 123.243 120.500 0.250 0.000 2.265 103 R HA 0.587 4.924 4.340 -0.005 0.000 0.314 103 R C -0.870 175.558 176.300 0.212 0.000 1.053 103 R CA -0.389 55.825 56.100 0.190 0.000 0.931 103 R CB 0.659 31.029 30.300 0.116 0.000 1.024 103 R HN 0.450 nan 8.270 nan 0.000 0.457 104 V N 1.675 121.687 119.914 0.163 0.000 2.540 104 V HA 0.751 4.868 4.120 -0.005 0.000 0.302 104 V C -0.616 175.523 176.094 0.076 0.000 1.035 104 V CA -0.646 61.723 62.300 0.114 0.000 0.873 104 V CB 1.619 33.486 31.823 0.074 0.000 0.992 104 V HN 0.879 nan 8.190 nan 0.000 0.428 105 S N 2.792 118.532 115.700 0.067 0.000 2.569 105 S HA 0.998 5.465 4.470 -0.005 0.000 0.280 105 S C -0.429 174.210 174.600 0.064 0.000 1.111 105 S CA -0.267 57.971 58.200 0.064 0.000 0.887 105 S CB 1.926 65.171 63.200 0.074 0.000 1.095 105 S HN 2.202 nan 8.310 nan 0.000 0.476 106 A N 1.491 124.358 122.820 0.078 0.000 2.475 106 A HA 0.813 5.130 4.320 -0.005 0.000 0.301 106 A C -1.319 176.347 177.584 0.137 0.000 1.059 106 A CA -0.554 51.542 52.037 0.099 0.000 0.710 106 A CB 1.442 20.500 19.000 0.096 0.000 1.288 106 A HN 0.967 nan 8.150 nan 0.000 0.408 107 H N 1.492 120.582 119.070 0.033 0.000 2.856 107 H HA 0.307 4.860 4.556 -0.005 0.000 0.355 107 H C -1.084 174.250 175.328 0.011 0.000 1.079 107 H CA -0.217 55.845 56.048 0.024 0.000 1.240 107 H CB 2.155 31.919 29.762 0.003 0.000 1.701 107 H HN 0.791 nan 8.280 nan 0.000 0.527 108 D N 2.265 122.686 120.400 0.036 0.000 2.336 108 D HA 0.148 4.785 4.640 -0.005 0.000 0.228 108 D C 1.448 177.817 176.300 0.115 0.000 1.120 108 D CA 0.474 54.508 54.000 0.056 0.000 0.839 108 D CB 0.131 40.932 40.800 0.001 0.000 0.932 108 D HN 0.900 nan 8.370 nan 0.000 0.509 109 G N -0.918 108.123 108.800 0.401 0.000 2.225 109 G HA2 -0.338 3.619 3.960 -0.005 0.000 0.254 109 G HA3 -0.338 3.619 3.960 -0.005 0.000 0.254 109 G C 0.871 175.910 174.900 0.232 0.000 0.988 109 G CA 0.433 45.696 45.100 0.272 0.000 0.625 109 G HN 0.365 nan 8.290 nan 0.000 0.527 110 V N -0.062 119.917 119.914 0.107 0.000 2.840 110 V HA 0.304 4.421 4.120 -0.005 0.000 0.234 110 V C 0.752 176.802 176.094 -0.074 0.000 1.159 110 V CA 1.498 63.819 62.300 0.035 0.000 1.194 110 V CB 0.262 32.080 31.823 -0.009 0.000 0.971 110 V HN 0.343 nan 8.190 nan 0.000 0.494 111 D N 0.227 120.464 120.400 -0.270 0.000 2.419 111 D HA 0.320 4.957 4.640 -0.005 0.000 0.234 111 D C -0.591 175.263 176.300 -0.743 0.000 1.014 111 D CA -0.387 53.394 54.000 -0.365 0.000 0.919 111 D CB 2.275 42.978 40.800 -0.162 0.000 1.366 111 D HN 0.325 nan 8.370 nan 0.000 0.490 112 E N 1.022 120.916 120.200 -0.511 0.000 2.344 112 E HA 0.116 4.463 4.350 -0.005 0.000 0.270 112 E C 0.822 177.359 176.600 -0.105 0.000 1.021 112 E CA -0.204 56.038 56.400 -0.264 0.000 0.887 112 E CB 0.514 30.204 29.700 -0.017 0.000 0.997 112 E HN 0.513 nan 8.360 nan 0.000 0.429 113 I N 1.349 121.908 120.570 -0.019 0.000 3.941 113 I HA 0.489 4.656 4.170 -0.005 0.000 0.321 113 I C 0.629 176.841 176.117 0.157 0.000 1.284 113 I CA -0.048 61.308 61.300 0.093 0.000 1.226 113 I CB 0.600 38.705 38.000 0.176 0.000 1.045 113 I HN 0.481 nan 8.210 nan 0.000 0.420 114 G N 0.589 109.443 108.800 0.090 0.000 2.340 114 G HA2 0.480 4.437 3.960 -0.005 0.000 0.298 114 G HA3 0.480 4.437 3.960 -0.005 0.000 0.298 114 G C -1.253 173.677 174.900 0.051 0.000 1.498 114 G CA 0.010 45.155 45.100 0.074 0.000 0.847 114 G HN 0.461 nan 8.290 nan 0.000 0.594 115 S N -1.273 114.454 115.700 0.046 0.000 2.611 115 S HA 1.034 5.501 4.470 -0.005 0.000 0.268 115 S C 0.129 174.757 174.600 0.047 0.000 1.156 115 S CA 0.329 58.558 58.200 0.048 0.000 0.817 115 S CB 1.606 64.840 63.200 0.056 0.000 1.122 115 S HN 2.807 nan 8.310 nan 0.000 0.466 116 G N 0.270 109.105 108.800 0.058 0.000 2.403 116 G HA2 0.481 4.438 3.960 -0.005 0.000 0.223 116 G HA3 0.481 4.438 3.960 -0.005 0.000 0.223 116 G C -0.814 174.139 174.900 0.089 0.000 1.287 116 G CA 0.203 45.341 45.100 0.063 0.000 0.982 116 G HN 1.901 nan 8.290 nan 0.000 0.471 117 T N -2.653 111.962 114.554 0.101 0.000 2.907 117 T HA 0.723 5.070 4.350 -0.005 0.000 0.292 117 T C -1.056 173.767 174.700 0.205 0.000 1.043 117 T CA -0.472 61.713 62.100 0.141 0.000 1.003 117 T CB 2.367 71.294 68.868 0.098 0.000 1.084 117 T HN 1.376 nan 8.240 nan 0.000 0.483 118 H N 0.052 119.201 119.070 0.131 0.000 2.771 118 H HA 0.655 5.208 4.556 -0.005 0.000 0.361 118 H C -1.448 173.998 175.328 0.196 0.000 1.108 118 H CA -0.542 55.578 56.048 0.119 0.000 1.201 118 H CB 1.851 31.654 29.762 0.069 0.000 1.681 118 H HN 0.702 nan 8.280 nan 0.000 0.534 119 E N 3.052 123.050 120.200 -0.337 0.000 2.183 119 E HA 0.527 4.874 4.350 -0.005 0.000 0.271 119 E C -0.522 175.805 176.600 -0.455 0.000 0.919 119 E CA -0.765 55.480 56.400 -0.259 0.000 0.781 119 E CB 1.674 31.315 29.700 -0.099 0.000 1.140 119 E HN 0.496 nan 8.360 nan 0.000 0.402 120 R N 1.097 121.484 120.500 -0.188 0.000 2.807 120 R HA 0.884 5.221 4.340 -0.005 0.000 0.276 120 R C -1.180 175.100 176.300 -0.033 0.000 0.979 120 R CA -1.362 54.674 56.100 -0.107 0.000 0.928 120 R CB 2.117 32.413 30.300 -0.006 0.000 1.191 120 R HN 0.473 nan 8.270 nan 0.000 0.471 121 A N 1.779 124.575 122.820 -0.040 0.000 2.332 121 A HA 0.447 4.764 4.320 -0.005 0.000 0.300 121 A C -0.370 177.188 177.584 -0.043 0.000 1.153 121 A CA -0.695 51.320 52.037 -0.036 0.000 0.764 121 A CB 1.235 20.212 19.000 -0.038 0.000 1.174 121 A HN 0.405 nan 8.150 nan 0.000 0.467 122 V N 3.899 123.800 119.914 -0.022 0.000 2.655 122 V HA 0.262 4.379 4.120 -0.005 0.000 0.300 122 V C 0.377 176.454 176.094 -0.028 0.000 1.044 122 V CA 0.571 62.858 62.300 -0.021 0.000 1.095 122 V CB 0.217 32.040 31.823 0.000 0.000 0.952 122 V HN 0.735 nan 8.190 nan 0.000 0.485 123 I N 1.089 121.630 120.570 -0.048 0.000 2.892 123 I HA 0.538 4.705 4.170 -0.005 0.000 0.306 123 I C -0.207 175.939 176.117 0.049 0.000 1.078 123 I CA -0.970 60.320 61.300 -0.016 0.000 1.032 123 I CB 1.971 39.887 38.000 -0.139 0.000 1.229 123 I HN 0.492 nan 8.210 nan 0.000 0.435 124 H N 5.399 124.497 119.070 0.047 0.000 2.934 124 H HA 0.233 4.786 4.556 -0.005 0.000 0.273 124 H C 0.572 175.948 175.328 0.081 0.000 1.121 124 H CA -0.212 55.868 56.048 0.054 0.000 1.451 124 H CB 1.171 30.966 29.762 0.056 0.000 1.469 124 H HN 0.640 nan 8.280 nan 0.000 0.476 125 L N 3.782 125.041 121.223 0.061 0.000 1.976 125 L HA -0.257 4.080 4.340 -0.005 0.000 0.223 125 L C 2.352 179.362 176.870 0.232 0.000 1.081 125 L CA 1.877 56.781 54.840 0.108 0.000 0.784 125 L CB -1.000 41.063 42.059 0.006 0.000 0.896 125 L HN 0.691 nan 8.230 nan 0.000 0.438 126 E N -0.334 120.032 120.200 0.277 0.000 2.110 126 E HA -0.224 4.123 4.350 -0.005 0.000 0.193 126 E C 2.165 178.878 176.600 0.187 0.000 0.988 126 E CA 1.113 57.642 56.400 0.215 0.000 0.804 126 E CB 0.158 29.982 29.700 0.205 0.000 0.745 126 E HN 0.427 nan 8.360 nan 0.000 0.458 127 K N -0.268 120.275 120.400 0.239 0.000 2.057 127 K HA -0.168 4.149 4.320 -0.005 0.000 0.207 127 K C 1.999 178.681 176.600 0.136 0.000 1.049 127 K CA 1.371 57.714 56.287 0.093 0.000 0.931 127 K CB -0.278 32.218 32.500 -0.008 0.000 0.714 127 K HN 0.132 nan 8.250 nan 0.000 0.440 128 F N 2.684 122.678 119.950 0.073 0.000 2.146 128 F HA -0.178 4.347 4.527 -0.005 0.000 0.298 128 F C 1.822 177.642 175.800 0.033 0.000 1.096 128 F CA 1.269 59.297 58.000 0.047 0.000 1.275 128 F CB -0.159 38.872 39.000 0.051 0.000 1.008 128 F HN 0.020 nan 8.300 nan 0.000 0.480 129 N N 1.097 119.923 118.700 0.210 0.000 2.060 129 N HA -0.269 4.468 4.740 -0.005 0.000 0.195 129 N C 2.056 177.554 175.510 -0.020 0.000 1.028 129 N CA 1.709 54.814 53.050 0.091 0.000 0.861 129 N CB -1.126 37.425 38.487 0.107 0.000 1.029 129 N HN 0.428 nan 8.380 nan 0.000 0.428 130 A N 1.538 124.353 122.820 -0.010 0.000 1.884 130 A HA -0.243 4.074 4.320 -0.005 0.000 0.219 130 A C 2.175 179.702 177.584 -0.095 0.000 1.197 130 A CA 2.031 54.044 52.037 -0.040 0.000 0.637 130 A CB -0.623 18.361 19.000 -0.027 0.000 0.827 130 A HN 0.346 nan 8.150 nan 0.000 0.450 131 K N -0.693 119.610 120.400 -0.163 0.000 2.057 131 K HA -0.072 4.245 4.320 -0.005 0.000 0.207 131 K C 1.915 178.364 176.600 -0.251 0.000 1.049 131 K CA 1.384 57.539 56.287 -0.220 0.000 0.931 131 K CB -0.434 31.883 32.500 -0.305 0.000 0.714 131 K HN 0.341 nan 8.250 nan 0.000 0.440 132 V N 1.398 121.115 119.914 -0.329 0.000 2.287 132 V HA -0.285 3.832 4.120 -0.005 0.000 0.248 132 V C 2.221 178.249 176.094 -0.111 0.000 1.053 132 V CA 1.749 63.911 62.300 -0.230 0.000 1.027 132 V CB -0.543 31.179 31.823 -0.169 0.000 0.646 132 V HN 0.292 nan 8.190 nan 0.000 0.447 133 R N -0.328 120.123 120.500 -0.082 0.000 2.117 133 R HA -0.245 4.092 4.340 -0.005 0.000 0.243 133 R C 2.378 178.649 176.300 -0.049 0.000 1.143 133 R CA 1.802 57.873 56.100 -0.048 0.000 0.968 133 R CB -0.356 29.924 30.300 -0.034 0.000 0.863 133 R HN 0.623 nan 8.270 nan 0.000 0.444 134 Q N -0.090 119.672 119.800 -0.064 0.000 2.364 134 Q HA -0.123 4.214 4.340 -0.005 0.000 0.209 134 Q C 1.132 177.103 176.000 -0.048 0.000 0.977 134 Q CA 1.133 56.904 55.803 -0.054 0.000 0.885 134 Q CB 0.214 28.915 28.738 -0.062 0.000 0.941 134 Q HN 0.264 nan 8.270 nan 0.000 0.464 135 K N -0.511 119.856 120.400 -0.055 0.000 2.358 135 K HA 0.128 4.445 4.320 -0.005 0.000 0.200 135 K C -0.168 176.415 176.600 -0.029 0.000 1.030 135 K CA 0.074 56.336 56.287 -0.042 0.000 1.097 135 K CB 1.064 33.533 32.500 -0.051 0.000 0.862 135 K HN -0.055 nan 8.250 nan 0.000 0.534 136 T N 3.412 117.949 114.554 -0.028 0.000 2.780 136 T HA 0.228 4.575 4.350 -0.005 0.000 0.294 136 T C -1.925 172.768 174.700 -0.012 0.000 0.949 136 T CA -1.189 60.901 62.100 -0.017 0.000 1.074 136 T CB 1.109 69.969 68.868 -0.015 0.000 0.910 136 T HN 0.039 nan 8.240 nan 0.000 0.501 137 P HA 0.000 nan 4.420 nan 0.000 0.216 137 P CA 0.000 63.096 63.100 -0.006 0.000 0.800 137 P CB 0.000 31.698 31.700 -0.003 0.000 0.726