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 2egr_1_B DATA FIRST_RESID 2 DATA SEQUENCE PFIYRRRVQF YETDAQGIVH HSNYFRYFEE ARGEFLRSKG FPYSKMRDMG DATA SEQUENCE LEVVLLNAYC EYKKPLFYDD VFEVHLNLEE LSRFTFTFSY IVFKEDIAVA DATA SEQUENCE KANTKHCMVK NGKIVSIPKE VLEVLK 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.339 177.300 0.066 0.000 1.155 2 P CA 0.000 63.136 63.100 0.060 0.000 0.800 2 P CB 0.000 31.744 31.700 0.073 0.000 0.726 3 F N 2.123 122.047 119.950 -0.043 0.000 2.420 3 F HA 0.680 5.208 4.527 0.001 0.000 0.352 3 F C 0.112 175.887 175.800 -0.041 0.000 1.108 3 F CA -0.803 57.207 58.000 0.015 0.000 1.162 3 F CB 0.537 39.608 39.000 0.119 0.000 1.118 3 F HN 0.356 nan 8.300 nan 0.000 0.510 4 I N 7.780 127.867 120.570 -0.804 0.000 2.312 4 I HA 0.130 4.300 4.170 0.000 0.000 0.290 4 I C -1.247 174.524 176.117 -0.576 0.000 1.008 4 I CA -0.813 60.116 61.300 -0.619 0.000 1.226 4 I CB 0.786 38.442 38.000 -0.574 0.000 1.371 4 I HN 0.541 nan 8.210 nan 0.000 0.468 5 Y N 7.712 127.857 120.300 -0.259 0.000 2.331 5 Y HA 0.462 5.013 4.550 0.001 0.000 0.338 5 Y C -0.282 175.546 175.900 -0.120 0.000 0.976 5 Y CA -0.762 57.284 58.100 -0.091 0.000 1.137 5 Y CB 0.816 39.377 38.460 0.170 0.000 1.172 5 Y HN 0.496 nan 8.280 nan 0.000 0.478 6 R N 5.242 125.314 120.500 -0.713 0.000 2.532 6 R HA 0.714 5.054 4.340 0.000 0.000 0.295 6 R C -1.410 174.287 176.300 -1.006 0.000 0.968 6 R CA -0.846 54.839 56.100 -0.692 0.000 0.916 6 R CB 1.173 31.227 30.300 -0.411 0.000 1.124 6 R HN 0.821 nan 8.270 nan 0.000 0.463 7 R N 1.917 121.783 120.500 -1.057 0.000 2.629 7 R HA 0.297 4.637 4.340 0.000 0.000 0.266 7 R C -1.808 173.923 176.300 -0.948 0.000 1.051 7 R CA -0.675 54.775 56.100 -1.082 0.000 0.895 7 R CB 1.294 30.760 30.300 -1.390 0.000 1.246 7 R HN 0.679 nan 8.270 nan 0.000 0.459 8 R N 2.994 123.210 120.500 -0.473 0.000 2.460 8 R HA 0.549 4.890 4.340 0.000 0.000 0.303 8 R C -0.877 175.399 176.300 -0.039 0.000 0.968 8 R CA -0.749 55.221 56.100 -0.218 0.000 0.889 8 R CB 1.530 31.744 30.300 -0.144 0.000 1.123 8 R HN 0.440 nan 8.270 nan 0.000 0.455 9 V N 5.191 125.161 119.914 0.095 0.000 2.529 9 V HA 0.025 4.145 4.120 0.000 0.000 0.292 9 V C 0.228 176.390 176.094 0.113 0.000 1.028 9 V CA 0.090 62.472 62.300 0.137 0.000 1.074 9 V CB 1.159 33.054 31.823 0.119 0.000 0.958 9 V HN 0.709 nan 8.190 nan 0.000 0.481 10 Q N 2.436 122.275 119.800 0.064 0.000 2.227 10 Q HA 0.299 4.639 4.340 0.000 0.000 0.245 10 Q C 0.720 176.775 176.000 0.092 0.000 0.926 10 Q CA -0.582 55.251 55.803 0.051 0.000 0.895 10 Q CB 1.240 29.780 28.738 -0.329 0.000 1.230 10 Q HN 0.712 nan 8.270 nan 0.000 0.450 11 F N 1.836 121.834 119.950 0.081 0.000 2.126 11 F HA -0.296 4.232 4.527 0.000 0.000 0.299 11 F C 1.924 177.680 175.800 -0.073 0.000 1.096 11 F CA 1.787 59.679 58.000 -0.180 0.000 1.255 11 F CB -0.036 38.675 39.000 -0.482 0.000 0.997 11 F HN 0.719 nan 8.300 nan 0.000 0.479 12 Y N -0.686 119.728 120.300 0.191 0.000 2.574 12 Y HA -0.004 4.546 4.550 0.000 0.000 0.294 12 Y C 1.654 177.572 175.900 0.030 0.000 1.142 12 Y CA 0.928 59.088 58.100 0.099 0.000 1.314 12 Y CB -1.560 36.961 38.460 0.101 0.000 0.991 12 Y HN 0.170 nan 8.280 nan 0.000 0.555 13 E N 0.992 121.018 120.200 -0.291 0.000 2.435 13 E HA -0.004 4.346 4.350 0.000 0.000 0.195 13 E C 0.840 177.393 176.600 -0.079 0.000 1.029 13 E CA 0.676 56.978 56.400 -0.164 0.000 0.865 13 E CB 0.015 29.602 29.700 -0.190 0.000 0.833 13 E HN 0.612 nan 8.360 nan 0.000 0.510 14 T N -0.104 114.374 114.554 -0.127 0.000 2.816 14 T HA 0.254 4.604 4.350 0.000 0.000 0.282 14 T C -0.038 174.614 174.700 -0.079 0.000 0.993 14 T CA -0.848 61.178 62.100 -0.122 0.000 0.994 14 T CB 1.413 70.117 68.868 -0.274 0.000 1.025 14 T HN -0.038 nan 8.240 nan 0.000 0.529 15 D N -0.936 119.445 120.400 -0.031 0.000 2.714 15 D HA 0.549 5.189 4.640 0.000 0.000 0.278 15 D C 1.137 177.431 176.300 -0.010 0.000 1.102 15 D CA -0.568 53.432 54.000 0.000 0.000 1.108 15 D CB 0.653 41.508 40.800 0.093 0.000 1.444 15 D HN 0.602 nan 8.370 nan 0.000 0.568 16 A N -0.847 121.980 122.820 0.012 0.000 2.125 16 A HA -0.161 4.159 4.320 0.000 0.000 0.219 16 A C 1.822 179.418 177.584 0.020 0.000 1.156 16 A CA 1.597 53.642 52.037 0.013 0.000 0.671 16 A CB -0.843 18.169 19.000 0.020 0.000 0.794 16 A HN 0.430 nan 8.150 nan 0.000 0.459 17 Q N -0.569 119.250 119.800 0.030 0.000 2.436 17 Q HA 0.129 4.470 4.340 0.000 0.000 0.209 17 Q C 1.205 177.239 176.000 0.056 0.000 0.965 17 Q CA 1.035 56.860 55.803 0.037 0.000 0.910 17 Q CB -0.650 28.107 28.738 0.033 0.000 0.980 17 Q HN 1.039 nan 8.270 nan 0.000 0.491 18 G N 0.298 109.123 108.800 0.043 0.000 2.136 18 G HA2 -0.265 3.695 3.960 0.000 0.000 0.242 18 G HA3 -0.265 3.695 3.960 0.000 0.000 0.242 18 G C 0.161 175.170 174.900 0.182 0.000 0.989 18 G CA 0.482 45.619 45.100 0.063 0.000 0.682 18 G HN 0.589 nan 8.290 nan 0.000 0.522 19 I N -3.186 117.460 120.570 0.126 0.000 3.002 19 I HA 0.814 4.984 4.170 0.000 0.000 0.310 19 I C 0.441 176.586 176.117 0.047 0.000 1.087 19 I CA -1.785 59.584 61.300 0.115 0.000 1.017 19 I CB 1.949 39.982 38.000 0.055 0.000 1.226 19 I HN -0.117 nan 8.210 nan 0.000 0.443 20 V N 3.771 123.701 119.914 0.028 0.000 2.493 20 V HA -0.038 4.083 4.120 0.000 0.000 0.292 20 V C 0.769 176.925 176.094 0.104 0.000 1.016 20 V CA 0.210 62.535 62.300 0.041 0.000 1.097 20 V CB -0.618 31.184 31.823 -0.034 0.000 0.947 20 V HN 0.712 nan 8.190 nan 0.000 0.479 21 H N 6.493 125.546 119.070 -0.029 0.000 3.001 21 H HA -0.017 4.539 4.556 0.000 0.000 0.334 21 H C 1.646 176.947 175.328 -0.045 0.000 1.034 21 H CA 0.368 56.377 56.048 -0.065 0.000 1.420 21 H CB 0.690 30.373 29.762 -0.132 0.000 1.405 21 H HN 0.902 nan 8.280 nan 0.000 0.593 22 H N 2.657 121.375 119.070 -0.588 0.000 2.422 22 H HA -0.162 4.394 4.556 0.000 0.000 0.298 22 H C 1.752 177.108 175.328 0.047 0.000 1.098 22 H CA 1.406 57.182 56.048 -0.453 0.000 1.315 22 H CB -0.328 28.875 29.762 -0.931 0.000 1.382 22 H HN 0.506 nan 8.280 nan 0.000 0.523 23 S N 0.958 116.536 115.700 -0.205 0.000 2.419 23 S HA -0.164 4.306 4.470 0.000 0.000 0.233 23 S C 1.679 176.366 174.600 0.145 0.000 1.016 23 S CA 1.083 59.375 58.200 0.152 0.000 0.974 23 S CB -0.611 62.638 63.200 0.081 0.000 0.786 23 S HN 0.586 nan 8.310 nan 0.000 0.492 24 N N 0.048 118.738 118.700 -0.018 0.000 2.396 24 N HA 0.053 4.793 4.740 0.000 0.000 0.180 24 N C 1.170 176.232 175.510 -0.745 0.000 1.028 24 N CA 0.966 53.806 53.050 -0.350 0.000 0.893 24 N CB -0.316 37.898 38.487 -0.456 0.000 0.967 24 N HN 0.486 nan 8.380 nan 0.000 0.440 25 Y N -0.053 119.820 120.300 -0.712 0.000 2.165 25 Y HA -0.209 4.341 4.550 0.000 0.000 0.286 25 Y C 1.491 176.488 175.900 -1.506 0.000 1.155 25 Y CA 0.943 58.401 58.100 -1.070 0.000 1.164 25 Y CB -0.255 37.672 38.460 -0.889 0.000 0.978 25 Y HN 0.063 nan 8.280 nan 0.000 0.513 26 F N -0.315 119.324 119.950 -0.518 0.000 2.269 26 F HA -0.171 4.356 4.527 0.000 0.000 0.301 26 F C 2.192 177.846 175.800 -0.244 0.000 1.082 26 F CA 1.172 58.986 58.000 -0.310 0.000 1.360 26 F CB -0.523 38.450 39.000 -0.045 0.000 1.041 26 F HN -0.085 nan 8.300 nan 0.000 0.512 27 R N -1.031 119.379 120.500 -0.150 0.000 2.073 27 R HA -0.143 4.197 4.340 0.000 0.000 0.229 27 R C 2.050 178.343 176.300 -0.011 0.000 1.120 27 R CA 1.296 57.350 56.100 -0.077 0.000 0.967 27 R CB -0.706 29.532 30.300 -0.104 0.000 0.862 27 R HN 0.208 nan 8.270 nan 0.000 0.436 28 Y N 0.152 120.350 120.300 -0.170 0.000 2.165 28 Y HA -0.198 4.352 4.550 0.000 0.000 0.286 28 Y C 2.110 178.025 175.900 0.025 0.000 1.155 28 Y CA 0.609 58.681 58.100 -0.047 0.000 1.164 28 Y CB -0.744 37.651 38.460 -0.108 0.000 0.978 28 Y HN -0.050 nan 8.280 nan 0.000 0.513 29 F N 0.102 120.084 119.950 0.054 0.000 2.186 29 F HA -0.138 4.390 4.527 0.000 0.000 0.299 29 F C 2.456 178.229 175.800 -0.044 0.000 1.090 29 F CA 1.040 58.931 58.000 -0.181 0.000 1.307 29 F CB -1.236 37.354 39.000 -0.683 0.000 1.019 29 F HN 0.163 nan 8.300 nan 0.000 0.489 30 E N 0.701 121.005 120.200 0.173 0.000 2.051 30 E HA -0.226 4.124 4.350 0.000 0.000 0.192 30 E C 1.967 178.578 176.600 0.018 0.000 0.991 30 E CA 1.573 58.038 56.400 0.109 0.000 0.799 30 E CB -0.104 29.659 29.700 0.104 0.000 0.748 30 E HN 0.497 nan 8.360 nan 0.000 0.449 31 E N 0.156 120.353 120.200 -0.005 0.000 2.085 31 E HA -0.222 4.128 4.350 0.000 0.000 0.194 31 E C 2.065 178.357 176.600 -0.514 0.000 0.994 31 E CA 0.980 57.273 56.400 -0.178 0.000 0.801 31 E CB -0.174 29.478 29.700 -0.079 0.000 0.743 31 E HN 0.362 nan 8.360 nan 0.000 0.453 32 A N 1.544 124.079 122.820 -0.474 0.000 1.902 32 A HA -0.194 4.126 4.320 0.000 0.000 0.217 32 A C 2.079 179.578 177.584 -0.141 0.000 1.181 32 A CA 1.272 53.102 52.037 -0.345 0.000 0.623 32 A CB -0.383 18.713 19.000 0.161 0.000 0.818 32 A HN 0.082 nan 8.150 nan 0.000 0.443 33 R N -0.961 119.471 120.500 -0.114 0.000 2.096 33 R HA -0.106 4.234 4.340 0.000 0.000 0.235 33 R C 2.389 178.612 176.300 -0.129 0.000 1.127 33 R CA 1.145 57.123 56.100 -0.203 0.000 0.968 33 R CB -0.605 29.596 30.300 -0.166 0.000 0.861 33 R HN 0.541 nan 8.270 nan 0.000 0.440 34 G N 1.108 109.845 108.800 -0.106 0.000 2.402 34 G HA2 -0.229 3.731 3.960 0.000 0.000 0.216 34 G HA3 -0.229 3.731 3.960 0.000 0.000 0.216 34 G C 1.225 176.088 174.900 -0.063 0.000 1.162 34 G CA 0.358 45.428 45.100 -0.051 0.000 0.777 34 G HN 0.180 nan 8.290 nan 0.000 0.539 35 E N 0.176 120.325 120.200 -0.086 0.000 2.106 35 E HA -0.085 4.265 4.350 0.000 0.000 0.192 35 E C 2.029 178.491 176.600 -0.230 0.000 0.984 35 E CA 0.378 56.785 56.400 0.011 0.000 0.806 35 E CB -0.463 29.387 29.700 0.251 0.000 0.750 35 E HN 0.449 nan 8.360 nan 0.000 0.458 36 F N 1.515 120.999 119.950 -0.776 0.000 2.095 36 F HA -0.179 4.348 4.527 0.000 0.000 0.298 36 F C 2.123 177.596 175.800 -0.545 0.000 1.104 36 F CA 1.289 58.549 58.000 -1.234 0.000 1.232 36 F CB -0.390 37.997 39.000 -1.022 0.000 0.987 36 F HN -0.075 nan 8.300 nan 0.000 0.475 37 L N -0.156 120.824 121.223 -0.405 0.000 2.056 37 L HA -0.183 4.157 4.340 0.000 0.000 0.207 37 L C 2.715 179.448 176.870 -0.229 0.000 1.078 37 L CA 1.591 56.221 54.840 -0.349 0.000 0.749 37 L CB -0.698 41.277 42.059 -0.141 0.000 0.901 37 L HN 0.094 nan 8.230 nan 0.000 0.433 38 R N 0.355 120.774 120.500 -0.135 0.000 2.091 38 R HA -0.192 4.148 4.340 0.000 0.000 0.238 38 R C 2.611 178.868 176.300 -0.072 0.000 1.136 38 R CA 1.782 57.852 56.100 -0.049 0.000 0.959 38 R CB -0.205 30.101 30.300 0.009 0.000 0.856 38 R HN 0.456 nan 8.270 nan 0.000 0.437 39 S N 0.107 115.731 115.700 -0.127 0.000 2.419 39 S HA -0.087 4.383 4.470 0.000 0.000 0.235 39 S C 1.389 175.913 174.600 -0.127 0.000 1.019 39 S CA 0.922 59.081 58.200 -0.069 0.000 0.982 39 S CB -0.023 63.190 63.200 0.021 0.000 0.789 39 S HN 0.206 nan 8.310 nan 0.000 0.490 40 K N 0.939 121.191 120.400 -0.247 0.000 2.444 40 K HA 0.249 4.569 4.320 0.000 0.000 0.193 40 K C 1.361 177.916 176.600 -0.076 0.000 1.024 40 K CA 0.574 56.738 56.287 -0.205 0.000 1.077 40 K CB -0.572 31.711 32.500 -0.361 0.000 0.833 40 K HN 0.619 nan 8.250 nan 0.000 0.517 41 G N 1.541 110.315 108.800 -0.043 0.000 2.160 41 G HA2 -0.294 3.667 3.960 0.000 0.000 0.251 41 G HA3 -0.294 3.667 3.960 0.000 0.000 0.251 41 G C -0.013 174.917 174.900 0.050 0.000 1.008 41 G CA 0.114 45.208 45.100 -0.009 0.000 0.724 41 G HN 0.469 nan 8.290 nan 0.000 0.514 42 F N 1.347 121.238 119.950 -0.097 0.000 2.708 42 F HA 0.358 4.885 4.527 0.000 0.000 0.344 42 F C -2.223 173.546 175.800 -0.051 0.000 1.447 42 F CA -2.254 55.704 58.000 -0.071 0.000 1.140 42 F CB 1.667 40.617 39.000 -0.083 0.000 1.657 42 F HN -0.000 nan 8.300 nan 0.000 0.598 43 P HA -0.091 nan 4.420 nan 0.000 0.270 43 P C 0.244 177.647 177.300 0.170 0.000 1.223 43 P CA 0.175 63.360 63.100 0.141 0.000 0.785 43 P CB 0.769 32.531 31.700 0.105 0.000 0.923 44 Y N 2.339 122.636 120.300 -0.004 0.000 2.207 44 Y HA -0.262 4.288 4.550 0.000 0.000 0.287 44 Y C 2.414 178.337 175.900 0.039 0.000 1.156 44 Y CA 2.390 60.484 58.100 -0.011 0.000 1.182 44 Y CB -1.081 37.378 38.460 -0.002 0.000 0.979 44 Y HN 0.406 nan 8.280 nan 0.000 0.521 45 S N -0.440 115.237 115.700 -0.037 0.000 2.387 45 S HA -0.219 4.252 4.470 0.000 0.000 0.230 45 S C 1.949 176.509 174.600 -0.067 0.000 1.035 45 S CA 1.325 59.465 58.200 -0.102 0.000 1.014 45 S CB -0.345 62.850 63.200 -0.009 0.000 0.836 45 S HN 0.282 nan 8.310 nan 0.000 0.466 46 K N 1.554 121.981 120.400 0.045 0.000 2.057 46 K HA 0.185 4.505 4.320 0.000 0.000 0.206 46 K C 2.186 178.867 176.600 0.135 0.000 1.050 46 K CA 1.334 57.687 56.287 0.111 0.000 0.935 46 K CB -0.791 31.832 32.500 0.206 0.000 0.715 46 K HN 0.518 nan 8.250 nan 0.000 0.439 47 M N 0.333 120.008 119.600 0.125 0.000 2.149 47 M HA -0.170 4.311 4.480 0.000 0.000 0.261 47 M C 2.129 178.380 176.300 -0.081 0.000 1.064 47 M CA 1.618 56.945 55.300 0.045 0.000 1.102 47 M CB -0.369 32.207 32.600 -0.040 0.000 1.369 47 M HN 0.075 nan 8.290 nan 0.000 0.408 48 R N 0.272 120.616 120.500 -0.261 0.000 2.096 48 R HA -0.124 4.217 4.340 0.000 0.000 0.235 48 R C 1.417 177.664 176.300 -0.088 0.000 1.127 48 R CA 1.191 57.152 56.100 -0.233 0.000 0.968 48 R CB -0.505 29.594 30.300 -0.334 0.000 0.861 48 R HN 0.354 nan 8.270 nan 0.000 0.440 49 D N 0.406 120.773 120.400 -0.054 0.000 2.378 49 D HA -0.072 4.568 4.640 0.000 0.000 0.222 49 D C 1.021 177.325 176.300 0.007 0.000 0.980 49 D CA 1.074 55.064 54.000 -0.017 0.000 0.907 49 D CB 0.137 40.932 40.800 -0.008 0.000 0.899 49 D HN 0.273 nan 8.370 nan 0.000 0.527 50 M N -1.292 118.322 119.600 0.023 0.000 2.560 50 M HA 0.270 4.750 4.480 0.000 0.000 0.297 50 M C 1.023 177.345 176.300 0.037 0.000 1.201 50 M CA -0.090 55.236 55.300 0.044 0.000 0.973 50 M CB 0.904 33.559 32.600 0.091 0.000 1.401 50 M HN -0.081 nan 8.290 nan 0.000 0.497 51 G N 1.529 110.340 108.800 0.017 0.000 2.179 51 G HA2 -0.241 3.720 3.960 0.000 0.000 0.257 51 G HA3 -0.241 3.720 3.960 0.000 0.000 0.257 51 G C -0.136 174.786 174.900 0.036 0.000 1.010 51 G CA 0.115 45.227 45.100 0.021 0.000 0.736 51 G HN 0.469 nan 8.290 nan 0.000 0.513 52 L N -0.372 120.873 121.223 0.036 0.000 2.344 52 L HA 0.766 5.106 4.340 0.000 0.000 0.272 52 L C 0.371 177.289 176.870 0.081 0.000 1.035 52 L CA -0.850 54.032 54.840 0.070 0.000 0.807 52 L CB 1.832 43.944 42.059 0.088 0.000 1.237 52 L HN 0.371 nan 8.230 nan 0.000 0.442 53 E N 1.446 121.738 120.200 0.152 0.000 2.272 53 E HA 0.456 4.807 4.350 0.000 0.000 0.269 53 E C -1.841 174.934 176.600 0.291 0.000 0.877 53 E CA -0.703 55.844 56.400 0.245 0.000 0.755 53 E CB 2.513 32.316 29.700 0.172 0.000 1.192 53 E HN 0.281 nan 8.360 nan 0.000 0.422 54 V N 4.299 124.442 119.914 0.383 0.000 2.383 54 V HA 0.269 4.389 4.120 0.000 0.000 0.275 54 V C -0.275 175.917 176.094 0.164 0.000 1.036 54 V CA -0.576 61.860 62.300 0.226 0.000 0.889 54 V CB 1.352 33.240 31.823 0.109 0.000 0.985 54 V HN 0.532 nan 8.190 nan 0.000 0.459 55 V N 6.398 126.397 119.914 0.141 0.000 2.417 55 V HA 0.392 4.512 4.120 0.000 0.000 0.291 55 V C -0.143 175.993 176.094 0.072 0.000 1.024 55 V CA -0.684 61.675 62.300 0.099 0.000 0.861 55 V CB 1.745 33.608 31.823 0.065 0.000 0.985 55 V HN 0.701 nan 8.190 nan 0.000 0.436 56 L N 5.276 126.529 121.223 0.049 0.000 2.319 56 L HA 0.352 4.692 4.340 0.000 0.000 0.280 56 L C 0.634 177.432 176.870 -0.121 0.000 1.099 56 L CA 0.679 55.468 54.840 -0.085 0.000 0.828 56 L CB 0.662 42.695 42.059 -0.044 0.000 1.150 56 L HN 0.608 nan 8.230 nan 0.000 0.442 57 L N 3.507 124.615 121.223 -0.192 0.000 2.200 57 L HA 0.242 4.582 4.340 0.000 0.000 0.200 57 L C 0.075 176.881 176.870 -0.108 0.000 1.072 57 L CA 0.388 55.151 54.840 -0.128 0.000 0.787 57 L CB -0.160 41.821 42.059 -0.131 0.000 0.957 57 L HN 0.911 nan 8.230 nan 0.000 0.459 58 N N -1.114 117.510 118.700 -0.127 0.000 2.823 58 N HA 0.629 5.369 4.740 0.000 0.000 0.251 58 N C -1.241 174.249 175.510 -0.033 0.000 1.392 58 N CA -0.398 52.611 53.050 -0.069 0.000 0.864 58 N CB 1.788 40.254 38.487 -0.036 0.000 1.481 58 N HN -0.015 nan 8.380 nan 0.000 0.508 59 A N -0.183 122.660 122.820 0.038 0.000 2.549 59 A HA 0.708 5.029 4.320 0.000 0.000 0.297 59 A C -2.225 175.536 177.584 0.296 0.000 1.061 59 A CA -0.653 51.489 52.037 0.174 0.000 0.690 59 A CB 1.145 20.206 19.000 0.102 0.000 1.287 59 A HN 0.876 nan 8.150 nan 0.000 0.402 60 Y N 0.316 120.786 120.300 0.284 0.000 2.504 60 Y HA 0.625 5.175 4.550 0.001 0.000 0.344 60 Y C -1.007 175.037 175.900 0.240 0.000 1.023 60 Y CA -0.923 57.318 58.100 0.235 0.000 1.020 60 Y CB 1.876 40.396 38.460 0.101 0.000 1.282 60 Y HN 1.184 nan 8.280 nan 0.000 0.454 61 C N 6.204 125.134 119.300 -0.616 0.000 2.686 61 C HA 0.542 5.002 4.460 0.000 0.000 0.318 61 C C -1.355 172.935 174.990 -1.166 0.000 1.160 61 C CA -0.371 58.162 59.018 -0.809 0.000 1.396 61 C CB 1.149 28.397 27.740 -0.819 0.000 1.924 61 C HN 0.953 nan 8.230 nan 0.000 0.471 62 E N 4.076 123.701 120.200 -0.959 0.000 2.158 62 E HA 0.448 4.798 4.350 0.000 0.000 0.271 62 E C -1.875 174.361 176.600 -0.606 0.000 0.911 62 E CA -0.310 55.742 56.400 -0.580 0.000 0.767 62 E CB 1.013 30.602 29.700 -0.185 0.000 1.120 62 E HN 0.732 nan 8.360 nan 0.000 0.405 63 Y N 3.782 123.914 120.300 -0.279 0.000 2.334 63 Y HA 0.285 4.835 4.550 0.000 0.000 0.336 63 Y C 0.882 176.661 175.900 -0.203 0.000 0.960 63 Y CA -0.564 57.352 58.100 -0.308 0.000 1.164 63 Y CB 1.747 39.970 38.460 -0.395 0.000 1.155 63 Y HN 0.493 nan 8.280 nan 0.000 0.478 64 K N 1.498 121.861 120.400 -0.061 0.000 2.240 64 K HA 0.230 4.550 4.320 0.000 0.000 0.202 64 K C -0.032 176.543 176.600 -0.041 0.000 1.053 64 K CA 0.411 56.668 56.287 -0.050 0.000 0.973 64 K CB 0.507 32.968 32.500 -0.065 0.000 0.924 64 K HN 0.260 nan 8.250 nan 0.000 0.477 65 K N 1.088 121.455 120.400 -0.055 0.000 2.469 65 K HA 0.373 4.693 4.320 0.000 0.000 0.254 65 K C -2.814 173.718 176.600 -0.114 0.000 0.939 65 K CA -2.192 54.054 56.287 -0.067 0.000 0.812 65 K CB 1.879 34.345 32.500 -0.057 0.000 1.301 65 K HN -0.091 nan 8.250 nan 0.000 0.433 66 P HA 0.313 nan 4.420 nan 0.000 0.274 66 P C -0.475 176.492 177.300 -0.554 0.000 1.237 66 P CA -0.460 62.451 63.100 -0.315 0.000 0.793 66 P CB 0.847 32.327 31.700 -0.366 0.000 0.977 67 L N 1.344 122.311 121.223 -0.427 0.000 2.325 67 L HA 0.474 4.814 4.340 0.000 0.000 0.278 67 L C 0.057 176.641 176.870 -0.477 0.000 1.023 67 L CA -0.737 53.811 54.840 -0.487 0.000 0.811 67 L CB 0.628 42.466 42.059 -0.369 0.000 1.249 67 L HN 0.259 nan 8.230 nan 0.000 0.431 68 F N 0.105 120.057 119.950 0.003 0.000 2.575 68 F HA 0.321 4.848 4.527 0.001 0.000 0.330 68 F C 0.002 175.829 175.800 0.045 0.000 1.056 68 F CA -1.002 57.013 58.000 0.026 0.000 0.964 68 F CB 0.528 39.548 39.000 0.034 0.000 1.258 68 F HN 0.220 nan 8.300 nan 0.000 0.484 69 Y N 2.085 122.484 120.300 0.165 0.000 2.895 69 Y HA 0.064 4.614 4.550 -0.000 0.000 0.334 69 Y C 0.975 176.960 175.900 0.141 0.000 1.261 69 Y CA 0.725 58.877 58.100 0.087 0.000 1.560 69 Y CB -0.187 38.302 38.460 0.049 0.000 1.253 69 Y HN 0.727 nan 8.280 nan 0.000 0.582 70 D N 1.718 121.760 120.400 -0.597 0.000 2.911 70 D HA -0.239 4.401 4.640 0.000 0.000 0.199 70 D C -0.855 175.333 176.300 -0.187 0.000 1.041 70 D CA 1.406 55.050 54.000 -0.593 0.000 1.013 70 D CB -1.177 39.107 40.800 -0.861 0.000 1.093 70 D HN 0.705 nan 8.370 nan 0.000 0.431 71 D N -0.113 120.266 120.400 -0.035 0.000 2.443 71 D HA 0.194 4.834 4.640 0.000 0.000 0.239 71 D C 0.337 176.686 176.300 0.080 0.000 1.136 71 D CA 0.108 54.141 54.000 0.054 0.000 0.879 71 D CB 1.056 41.911 40.800 0.092 0.000 1.195 71 D HN -0.041 nan 8.370 nan 0.000 0.443 72 V N 3.665 123.603 119.914 0.041 0.000 2.481 72 V HA 0.521 4.641 4.120 0.000 0.000 0.286 72 V C 0.007 176.142 176.094 0.070 0.000 1.042 72 V CA -0.396 61.882 62.300 -0.036 0.000 0.928 72 V CB 0.399 32.169 31.823 -0.089 0.000 0.986 72 V HN 0.440 nan 8.190 nan 0.000 0.462 73 F N 1.676 121.544 119.950 -0.136 0.000 2.664 73 F HA 0.853 5.380 4.527 0.000 0.000 0.317 73 F C -0.629 175.128 175.800 -0.072 0.000 1.108 73 F CA -1.172 56.776 58.000 -0.087 0.000 0.957 73 F CB 1.673 40.601 39.000 -0.119 0.000 1.365 73 F HN 0.395 nan 8.300 nan 0.000 0.475 74 E N 0.836 121.158 120.200 0.204 0.000 2.266 74 E HA 0.612 4.963 4.350 0.000 0.000 0.268 74 E C -1.682 175.198 176.600 0.466 0.000 0.879 74 E CA -1.303 55.215 56.400 0.196 0.000 0.762 74 E CB 3.178 33.069 29.700 0.319 0.000 1.199 74 E HN 0.476 nan 8.360 nan 0.000 0.422 75 V N 2.916 123.104 119.914 0.456 0.000 2.357 75 V HA 0.176 4.296 4.120 0.000 0.000 0.284 75 V C -0.960 175.476 176.094 0.569 0.000 1.018 75 V CA -0.825 61.818 62.300 0.571 0.000 0.841 75 V CB 0.702 32.916 31.823 0.652 0.000 0.991 75 V HN 0.608 nan 8.190 nan 0.000 0.437 76 H N 4.692 123.950 119.070 0.314 0.000 2.761 76 H HA 0.460 5.016 4.556 0.000 0.000 0.284 76 H C -0.174 175.245 175.328 0.151 0.000 1.105 76 H CA -0.255 55.935 56.048 0.237 0.000 1.352 76 H CB 0.937 30.895 29.762 0.326 0.000 1.423 76 H HN 0.575 nan 8.280 nan 0.000 0.464 77 L N 3.476 124.801 121.223 0.170 0.000 2.289 77 L HA 0.417 4.757 4.340 0.000 0.000 0.285 77 L C -0.529 176.280 176.870 -0.101 0.000 1.049 77 L CA -0.627 54.169 54.840 -0.073 0.000 0.804 77 L CB 0.699 42.669 42.059 -0.148 0.000 1.195 77 L HN 0.539 nan 8.230 nan 0.000 0.428 78 N N 3.633 122.254 118.700 -0.132 0.000 2.295 78 N HA 0.336 5.077 4.740 0.000 0.000 0.293 78 N C -1.372 174.149 175.510 0.019 0.000 1.040 78 N CA -0.558 52.466 53.050 -0.043 0.000 0.840 78 N CB 1.897 40.381 38.487 -0.005 0.000 1.468 78 N HN 0.577 nan 8.380 nan 0.000 0.478 79 L N 2.888 124.122 121.223 0.017 0.000 2.410 79 L HA 0.323 4.664 4.340 0.000 0.000 0.273 79 L C 0.926 177.755 176.870 -0.069 0.000 1.144 79 L CA 0.615 55.416 54.840 -0.065 0.000 0.863 79 L CB 0.578 42.584 42.059 -0.089 0.000 1.140 79 L HN 0.632 nan 8.230 nan 0.000 0.463 80 E N 3.443 123.583 120.200 -0.100 0.000 2.201 80 E HA 0.191 4.541 4.350 0.000 0.000 0.193 80 E C -0.278 176.289 176.600 -0.056 0.000 0.957 80 E CA 0.565 56.929 56.400 -0.061 0.000 0.858 80 E CB 0.468 30.138 29.700 -0.050 0.000 0.816 80 E HN 0.638 nan 8.360 nan 0.000 0.475 81 E N 0.225 120.380 120.200 -0.074 0.000 2.343 81 E HA 0.406 4.756 4.350 0.000 0.000 0.278 81 E C -1.307 175.274 176.600 -0.032 0.000 0.910 81 E CA -0.712 55.663 56.400 -0.042 0.000 0.757 81 E CB 2.537 32.219 29.700 -0.029 0.000 1.218 81 E HN -0.117 nan 8.360 nan 0.000 0.435 82 L N 1.861 123.078 121.223 -0.009 0.000 2.528 82 L HA 0.406 4.746 4.340 0.000 0.000 0.267 82 L C -0.870 176.011 176.870 0.017 0.000 0.961 82 L CA -0.093 54.756 54.840 0.014 0.000 0.866 82 L CB 1.549 43.591 42.059 -0.027 0.000 1.248 82 L HN 0.659 nan 8.230 nan 0.000 0.404 83 S N 3.753 119.479 115.700 0.042 0.000 2.841 83 S HA 0.572 5.042 4.470 0.000 0.000 0.318 83 S C 0.972 175.570 174.600 -0.004 0.000 1.127 83 S CA -0.313 57.903 58.200 0.027 0.000 0.883 83 S CB 1.347 64.580 63.200 0.055 0.000 1.271 83 S HN 0.740 nan 8.310 nan 0.000 0.567 84 R N -0.731 119.731 120.500 -0.063 0.000 2.096 84 R HA 0.005 4.346 4.340 0.000 0.000 0.235 84 R C 0.923 176.990 176.300 -0.388 0.000 1.127 84 R CA 1.884 57.816 56.100 -0.280 0.000 0.968 84 R CB -0.346 29.687 30.300 -0.445 0.000 0.861 84 R HN 0.698 nan 8.270 nan 0.000 0.440 85 F N -1.126 118.855 119.950 0.051 0.000 2.740 85 F HA 0.194 4.721 4.527 0.000 0.000 0.304 85 F C 0.610 176.452 175.800 0.069 0.000 1.098 85 F CA 0.212 58.246 58.000 0.056 0.000 1.258 85 F CB 0.807 39.826 39.000 0.031 0.000 1.061 85 F HN -0.031 nan 8.300 nan 0.000 0.598 86 T N -1.162 113.526 114.554 0.223 0.000 2.916 86 T HA 0.699 5.049 4.350 0.000 0.000 0.292 86 T C -0.854 173.946 174.700 0.168 0.000 1.064 86 T CA -0.681 61.486 62.100 0.111 0.000 1.011 86 T CB 2.250 71.134 68.868 0.027 0.000 1.152 86 T HN 0.037 nan 8.240 nan 0.000 0.510 87 F N -1.578 118.361 119.950 -0.018 0.000 2.613 87 F HA 0.812 5.339 4.527 0.000 0.000 0.310 87 F C -0.948 174.769 175.800 -0.139 0.000 1.085 87 F CA -1.054 56.862 58.000 -0.139 0.000 0.945 87 F CB 1.642 40.483 39.000 -0.265 0.000 1.298 87 F HN 0.614 nan 8.300 nan 0.000 0.455 88 T N 2.431 116.925 114.554 -0.101 0.000 2.841 88 T HA 0.587 4.937 4.350 0.000 0.000 0.285 88 T C -1.340 173.224 174.700 -0.227 0.000 0.991 88 T CA -0.365 61.668 62.100 -0.111 0.000 0.966 88 T CB 0.862 69.691 68.868 -0.064 0.000 0.962 88 T HN 0.420 nan 8.240 nan 0.000 0.438 89 F N 2.119 122.106 119.950 0.060 0.000 2.458 89 F HA 0.647 5.175 4.527 0.001 0.000 0.330 89 F C 1.031 176.631 175.800 -0.334 0.000 1.082 89 F CA -0.801 57.077 58.000 -0.204 0.000 0.995 89 F CB 1.658 40.429 39.000 -0.382 0.000 1.170 89 F HN 0.540 nan 8.300 nan 0.000 0.478 90 S N 1.530 117.095 115.700 -0.224 0.000 2.621 90 S HA 0.811 5.282 4.470 0.000 0.000 0.302 90 S C -1.555 172.726 174.600 -0.532 0.000 1.093 90 S CA -0.578 57.472 58.200 -0.250 0.000 1.017 90 S CB 1.343 64.499 63.200 -0.073 0.000 1.077 90 S HN 0.482 nan 8.310 nan 0.000 0.517 91 Y N -0.171 120.046 120.300 -0.138 0.000 2.470 91 Y HA 0.622 5.172 4.550 0.000 0.000 0.341 91 Y C -0.549 175.257 175.900 -0.156 0.000 1.021 91 Y CA -1.040 56.945 58.100 -0.191 0.000 1.025 91 Y CB 1.641 39.744 38.460 -0.596 0.000 1.266 91 Y HN 0.612 nan 8.280 nan 0.000 0.448 92 I N 3.292 123.908 120.570 0.078 0.000 2.465 92 I HA 0.484 4.655 4.170 0.000 0.000 0.291 92 I C -1.008 175.025 176.117 -0.141 0.000 1.014 92 I CA -1.143 60.074 61.300 -0.138 0.000 1.093 92 I CB 1.895 39.700 38.000 -0.325 0.000 1.267 92 I HN 0.274 nan 8.210 nan 0.000 0.431 93 V N 6.433 126.242 119.914 -0.174 0.000 2.370 93 V HA 0.384 4.505 4.120 0.000 0.000 0.279 93 V C -0.486 175.451 176.094 -0.262 0.000 1.029 93 V CA -0.343 61.959 62.300 0.004 0.000 0.870 93 V CB 0.852 32.759 31.823 0.139 0.000 0.984 93 V HN 0.365 nan 8.190 nan 0.000 0.451 94 F N 3.680 123.665 119.950 0.059 0.000 2.469 94 F HA 0.610 5.137 4.527 0.000 0.000 0.332 94 F C 0.229 176.068 175.800 0.066 0.000 1.103 94 F CA -0.651 57.346 58.000 -0.006 0.000 0.979 94 F CB 1.795 40.724 39.000 -0.118 0.000 1.137 94 F HN 0.307 nan 8.300 nan 0.000 0.463 95 K N 3.450 123.978 120.400 0.213 0.000 2.413 95 K HA 0.383 4.703 4.320 0.000 0.000 0.257 95 K C -0.147 176.532 176.600 0.133 0.000 0.946 95 K CA -0.216 56.166 56.287 0.158 0.000 0.823 95 K CB 1.077 33.626 32.500 0.081 0.000 1.109 95 K HN 0.884 nan 8.250 nan 0.000 0.427 96 E N 1.761 122.024 120.200 0.105 0.000 3.304 96 E HA -0.291 4.059 4.350 0.000 0.000 0.365 96 E C -0.546 176.099 176.600 0.075 0.000 1.512 96 E CA 1.816 58.256 56.400 0.068 0.000 1.642 96 E CB -0.682 29.052 29.700 0.057 0.000 1.738 96 E HN 0.784 nan 8.360 nan 0.000 0.483 97 D N 0.532 120.972 120.400 0.066 0.000 2.463 97 D HA 0.204 4.844 4.640 0.000 0.000 0.224 97 D C -0.177 176.230 176.300 0.179 0.000 1.174 97 D CA 0.145 54.178 54.000 0.054 0.000 0.829 97 D CB 0.323 41.117 40.800 -0.010 0.000 0.993 97 D HN 0.079 nan 8.370 nan 0.000 0.497 98 I N 1.491 122.194 120.570 0.222 0.000 2.354 98 I HA 0.287 4.457 4.170 0.000 0.000 0.292 98 I C 0.580 176.792 176.117 0.158 0.000 0.989 98 I CA -1.356 60.050 61.300 0.177 0.000 1.188 98 I CB 1.239 39.291 38.000 0.086 0.000 1.342 98 I HN -0.163 nan 8.210 nan 0.000 0.457 99 A N 5.881 128.715 122.820 0.023 0.000 2.444 99 A HA 0.360 4.680 4.320 0.000 0.000 0.273 99 A C 0.885 178.365 177.584 -0.173 0.000 1.136 99 A CA -0.088 51.764 52.037 -0.309 0.000 0.799 99 A CB 0.467 19.244 19.000 -0.372 0.000 1.081 99 A HN 0.618 nan 8.150 nan 0.000 0.509 100 V N 1.883 121.691 119.914 -0.178 0.000 3.431 100 V HA 0.426 4.546 4.120 0.000 0.000 0.253 100 V C 1.032 177.061 176.094 -0.109 0.000 1.184 100 V CA 1.702 63.942 62.300 -0.101 0.000 1.104 100 V CB -0.100 31.682 31.823 -0.069 0.000 0.799 100 V HN 1.179 nan 8.190 nan 0.000 0.462 101 A N -0.218 122.513 122.820 -0.149 0.000 2.605 101 A HA 0.743 5.063 4.320 0.000 0.000 0.294 101 A C -1.223 176.247 177.584 -0.190 0.000 1.062 101 A CA -0.693 51.225 52.037 -0.198 0.000 0.682 101 A CB 1.509 20.390 19.000 -0.199 0.000 1.278 101 A HN 0.135 nan 8.150 nan 0.000 0.410 102 K N -0.023 120.248 120.400 -0.214 0.000 2.464 102 K HA 0.823 5.143 4.320 0.000 0.000 0.253 102 K C -0.601 175.918 176.600 -0.134 0.000 0.933 102 K CA -0.368 55.837 56.287 -0.136 0.000 0.801 102 K CB 2.636 35.090 32.500 -0.076 0.000 1.271 102 K HN 1.304 nan 8.250 nan 0.000 0.430 103 A N 1.771 124.541 122.820 -0.083 0.000 2.588 103 A HA 0.728 5.049 4.320 0.000 0.000 0.290 103 A C -1.804 175.882 177.584 0.170 0.000 1.136 103 A CA -0.907 51.105 52.037 -0.042 0.000 0.681 103 A CB 1.473 20.233 19.000 -0.400 0.000 1.282 103 A HN 0.918 nan 8.150 nan 0.000 0.421 104 N N -1.256 117.611 118.700 0.278 0.000 2.484 104 N HA 0.695 5.435 4.740 0.000 0.000 0.269 104 N C -1.068 174.658 175.510 0.361 0.000 1.237 104 N CA 0.023 53.267 53.050 0.324 0.000 0.838 104 N CB 2.025 40.616 38.487 0.174 0.000 1.593 104 N HN 0.877 nan 8.380 nan 0.000 0.485 105 T N -2.371 112.416 114.554 0.388 0.000 2.912 105 T HA 0.569 4.920 4.350 0.000 0.000 0.299 105 T C -1.156 173.541 174.700 -0.005 0.000 1.052 105 T CA -0.885 61.346 62.100 0.218 0.000 0.996 105 T CB 1.915 71.009 68.868 0.376 0.000 1.070 105 T HN 0.735 nan 8.240 nan 0.000 0.465 106 K N 1.484 121.706 120.400 -0.298 0.000 2.324 106 K HA 0.602 4.922 4.320 0.000 0.000 0.253 106 K C -1.511 174.731 176.600 -0.597 0.000 0.932 106 K CA -0.696 55.398 56.287 -0.323 0.000 0.799 106 K CB 1.214 33.613 32.500 -0.168 0.000 1.154 106 K HN 0.899 nan 8.250 nan 0.000 0.425 107 H N 0.066 118.859 119.070 -0.463 0.000 2.928 107 H HA 0.506 5.062 4.556 0.000 0.000 0.371 107 H C -0.587 174.424 175.328 -0.528 0.000 1.186 107 H CA -0.612 55.094 56.048 -0.570 0.000 1.134 107 H CB 1.533 30.715 29.762 -0.968 0.000 1.824 107 H HN 0.859 nan 8.280 nan 0.000 0.554 108 C N 0.481 119.705 119.300 -0.127 0.000 3.259 108 C HA 0.848 5.308 4.460 0.000 0.000 0.328 108 C C -0.855 174.207 174.990 0.120 0.000 1.425 108 C CA -0.979 58.048 59.018 0.015 0.000 1.465 108 C CB 0.929 28.693 27.740 0.039 0.000 1.890 108 C HN 0.734 nan 8.230 nan 0.000 0.450 109 M N 2.184 121.893 119.600 0.182 0.000 2.464 109 M HA 0.682 5.162 4.480 0.000 0.000 0.308 109 M C -0.518 175.877 176.300 0.157 0.000 1.127 109 M CA -0.531 54.884 55.300 0.192 0.000 0.913 109 M CB 2.082 34.812 32.600 0.218 0.000 1.689 109 M HN 0.898 nan 8.290 nan 0.000 0.445 110 V N 0.056 120.052 119.914 0.137 0.000 3.001 110 V HA 0.825 4.945 4.120 0.000 0.000 0.314 110 V C -1.228 174.925 176.094 0.099 0.000 1.099 110 V CA -0.644 61.721 62.300 0.107 0.000 0.989 110 V CB 2.301 34.173 31.823 0.082 0.000 1.040 110 V HN 0.965 nan 8.190 nan 0.000 0.434 111 K N 2.315 122.764 120.400 0.082 0.000 2.550 111 K HA 0.450 4.771 4.320 0.000 0.000 0.252 111 K C -0.247 176.386 176.600 0.055 0.000 0.943 111 K CA -0.143 56.185 56.287 0.068 0.000 0.806 111 K CB 1.412 33.955 32.500 0.072 0.000 1.289 111 K HN 1.045 nan 8.250 nan 0.000 0.435 112 N N 2.352 121.079 118.700 0.045 0.000 2.747 112 N HA -0.222 4.518 4.740 0.000 0.000 0.249 112 N C 0.400 175.931 175.510 0.034 0.000 1.107 112 N CA 0.754 53.825 53.050 0.036 0.000 0.707 112 N CB -0.954 37.554 38.487 0.034 0.000 1.054 112 N HN 1.050 nan 8.380 nan 0.000 0.555 113 G N -0.873 107.949 108.800 0.037 0.000 2.166 113 G HA2 -0.385 3.575 3.960 0.000 0.000 0.260 113 G HA3 -0.385 3.575 3.960 0.000 0.000 0.260 113 G C -0.073 174.845 174.900 0.030 0.000 0.986 113 G CA 1.162 46.281 45.100 0.032 0.000 0.683 113 G HN 0.518 nan 8.290 nan 0.000 0.527 114 K N -0.744 119.679 120.400 0.038 0.000 2.328 114 K HA 0.651 4.971 4.320 0.000 0.000 0.246 114 K C 0.081 176.712 176.600 0.052 0.000 0.955 114 K CA -1.184 55.124 56.287 0.035 0.000 0.817 114 K CB 2.044 34.566 32.500 0.036 0.000 1.208 114 K HN 0.101 nan 8.250 nan 0.000 0.432 115 I N 2.954 123.546 120.570 0.037 0.000 2.533 115 I HA -0.007 4.164 4.170 0.000 0.000 0.284 115 I C 0.015 176.220 176.117 0.147 0.000 1.109 115 I CA -0.218 61.119 61.300 0.063 0.000 1.412 115 I CB 0.580 38.560 38.000 -0.033 0.000 1.396 115 I HN 0.276 nan 8.210 nan 0.000 0.543 116 V N 3.024 123.065 119.914 0.211 0.000 2.769 116 V HA 0.600 4.720 4.120 0.000 0.000 0.312 116 V C 0.240 176.530 176.094 0.326 0.000 1.058 116 V CA -0.887 61.562 62.300 0.248 0.000 0.952 116 V CB 1.499 33.412 31.823 0.149 0.000 1.019 116 V HN 0.772 nan 8.190 nan 0.000 0.445 117 S N 2.983 118.795 115.700 0.186 0.000 2.563 117 S HA 0.395 4.865 4.470 0.000 0.000 0.284 117 S C 0.081 174.661 174.600 -0.034 0.000 1.331 117 S CA -0.456 57.632 58.200 -0.187 0.000 1.047 117 S CB -0.163 62.846 63.200 -0.319 0.000 0.859 117 S HN 0.686 nan 8.310 nan 0.000 0.514 118 I N 3.466 124.005 120.570 -0.052 0.000 2.587 118 I HA 0.134 4.304 4.170 0.000 0.000 0.284 118 I C -1.982 174.132 176.117 -0.005 0.000 1.134 118 I CA -1.776 59.538 61.300 0.023 0.000 1.410 118 I CB -0.088 37.934 38.000 0.037 0.000 1.392 118 I HN 0.428 nan 8.210 nan 0.000 0.545 119 P HA -0.010 nan 4.420 nan 0.000 0.266 119 P C 0.170 177.489 177.300 0.031 0.000 1.193 119 P CA -0.121 63.002 63.100 0.038 0.000 0.770 119 P CB 0.619 32.370 31.700 0.085 0.000 0.836 120 K N 2.102 122.517 120.400 0.025 0.000 2.103 120 K HA -0.207 4.114 4.320 0.000 0.000 0.207 120 K C 1.817 178.446 176.600 0.049 0.000 1.048 120 K CA 1.760 58.059 56.287 0.019 0.000 0.930 120 K CB -0.421 32.085 32.500 0.009 0.000 0.716 120 K HN 0.635 nan 8.250 nan 0.000 0.444 121 E N 0.187 120.443 120.200 0.095 0.000 2.153 121 E HA -0.148 4.202 4.350 0.000 0.000 0.194 121 E C 1.692 178.478 176.600 0.310 0.000 0.988 121 E CA 1.447 57.949 56.400 0.170 0.000 0.811 121 E CB -0.268 29.532 29.700 0.166 0.000 0.746 121 E HN 0.053 nan 8.360 nan 0.000 0.466 122 V N 1.808 121.847 119.914 0.209 0.000 2.346 122 V HA -0.187 3.934 4.120 0.000 0.000 0.244 122 V C 2.570 178.621 176.094 -0.073 0.000 1.037 122 V CA 1.212 63.496 62.300 -0.027 0.000 1.029 122 V CB -0.544 31.186 31.823 -0.155 0.000 0.663 122 V HN 0.208 nan 8.190 nan 0.000 0.454 123 L N -0.065 121.131 121.223 -0.044 0.000 2.043 123 L HA -0.272 4.068 4.340 0.000 0.000 0.212 123 L C 2.540 179.394 176.870 -0.027 0.000 1.075 123 L CA 1.883 56.690 54.840 -0.055 0.000 0.752 123 L CB -0.732 41.306 42.059 -0.035 0.000 0.891 123 L HN 0.368 nan 8.230 nan 0.000 0.432 124 E N -0.286 119.920 120.200 0.011 0.000 2.118 124 E HA -0.219 4.131 4.350 0.000 0.000 0.195 124 E C 2.132 178.743 176.600 0.018 0.000 0.992 124 E CA 1.885 58.298 56.400 0.022 0.000 0.804 124 E CB -0.038 29.684 29.700 0.038 0.000 0.741 124 E HN 0.546 nan 8.360 nan 0.000 0.458 125 V N -1.837 118.088 119.914 0.018 0.000 2.878 125 V HA -0.013 4.107 4.120 0.000 0.000 0.250 125 V C 1.942 178.007 176.094 -0.048 0.000 1.075 125 V CA 0.711 62.991 62.300 -0.034 0.000 1.096 125 V CB -0.388 31.422 31.823 -0.021 0.000 0.724 125 V HN 0.142 nan 8.190 nan 0.000 0.467 126 L N 0.882 122.088 121.223 -0.028 0.000 2.072 126 L HA 0.014 4.355 4.340 0.000 0.000 0.205 126 L C 1.855 178.796 176.870 0.118 0.000 1.079 126 L CA 1.235 56.110 54.840 0.058 0.000 0.752 126 L CB -0.592 41.341 42.059 -0.210 0.000 0.906 126 L HN 0.477 nan 8.230 nan 0.000 0.436 127 K N 0.000 120.425 120.400 0.042 0.000 2.780 127 K HA 0.000 4.320 4.320 0.000 0.000 0.191 127 K CA 0.000 56.313 56.287 0.043 0.000 0.838 127 K CB 0.000 32.510 32.500 0.016 0.000 1.064 127 K HN 0.000 nan 8.250 nan 0.000 0.543