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 2e3x_1_B DATA FIRST_RESID 1 DATA SEQUENCE DcPPDSSLYR YFcYRVFKEH KTWEAAERFc MEHPNNGHLV SIESMEEAEF DATA SEQUENCE VAKLLSNTTX XXXTHFWIGL MIKDKEQECS SEWSDGSSVS YDKLGKQEFR DATA SEQUENCE KcFVLEKESG YRMWFNRNcE ERYLFVcKVP PEC 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.331 176.300 0.052 0.000 2.045 1 D CA 0.000 54.028 54.000 0.046 0.000 0.868 1 D CB 0.000 40.822 40.800 0.038 0.000 0.688 2 c N -0.819 117.820 118.600 0.066 0.000 2.660 2 c HA 0.611 5.182 4.570 0.002 0.000 0.336 2 c C -2.499 171.630 174.090 0.064 0.000 1.058 2 c CA -1.146 55.225 56.329 0.069 0.000 1.368 2 c CB 1.446 44.012 42.510 0.093 0.000 1.884 2 c HN 0.466 nan 8.230 nan 0.000 0.454 3 P HA 0.265 nan 4.420 nan 0.000 0.250 3 P C -1.247 176.075 177.300 0.035 0.000 1.808 3 P CA -0.256 62.868 63.100 0.040 0.000 1.117 3 P CB 0.130 31.849 31.700 0.032 0.000 1.602 4 P HA 0.027 nan 4.420 nan 0.000 0.219 4 P C 0.256 177.564 177.300 0.012 0.000 1.154 4 P CA 1.209 64.332 63.100 0.037 0.000 0.826 4 P CB 0.457 32.193 31.700 0.060 0.000 0.795 5 D N -1.213 119.188 120.400 0.003 0.000 4.428 5 D HA -0.003 4.638 4.640 0.002 0.000 0.114 5 D C -0.725 175.546 176.300 -0.048 0.000 0.522 5 D CA 0.217 54.195 54.000 -0.036 0.000 0.610 5 D CB -0.712 40.043 40.800 -0.074 0.000 1.645 5 D HN 0.231 nan 8.370 nan 0.000 0.249 6 S N -1.700 114.006 115.700 0.010 0.000 2.794 6 S HA 0.869 5.340 4.470 0.002 0.000 0.299 6 S C -0.340 174.328 174.600 0.114 0.000 1.179 6 S CA -0.690 57.539 58.200 0.049 0.000 0.838 6 S CB 1.855 65.111 63.200 0.092 0.000 1.206 6 S HN -0.046 nan 8.310 nan 0.000 0.523 7 S N 0.464 116.286 115.700 0.204 0.000 2.549 7 S HA 0.684 5.155 4.470 0.002 0.000 0.297 7 S C -0.981 173.876 174.600 0.427 0.000 1.115 7 S CA -0.631 57.743 58.200 0.289 0.000 1.059 7 S CB 1.074 64.437 63.200 0.272 0.000 1.046 7 S HN 0.679 nan 8.310 nan 0.000 0.506 8 L N 3.180 124.593 121.223 0.318 0.000 2.295 8 L HA 0.640 4.981 4.340 0.002 0.000 0.285 8 L C -1.462 175.398 176.870 -0.016 0.000 1.035 8 L CA -0.421 54.542 54.840 0.206 0.000 0.806 8 L CB 0.778 42.909 42.059 0.121 0.000 1.214 8 L HN 0.697 nan 8.230 nan 0.000 0.426 9 Y N 5.037 125.164 120.300 -0.289 0.000 2.315 9 Y HA 0.472 5.023 4.550 0.002 0.000 0.324 9 Y C -0.241 175.536 175.900 -0.206 0.000 1.062 9 Y CA -0.984 56.741 58.100 -0.625 0.000 1.159 9 Y CB 0.832 38.276 38.460 -1.693 0.000 1.145 9 Y HN 0.742 nan 8.280 nan 0.000 0.442 10 R N 6.584 126.611 120.500 -0.789 0.000 3.022 10 R HA -0.303 4.038 4.340 0.002 0.000 0.248 10 R C -0.475 175.587 176.300 -0.397 0.000 0.874 10 R CA 1.673 57.312 56.100 -0.768 0.000 0.626 10 R CB -2.052 27.641 30.300 -1.011 0.000 1.255 10 R HN 1.097 nan 8.270 nan 0.000 0.496 11 Y N -4.948 115.244 120.300 -0.179 0.000 4.766 11 Y HA -0.387 4.164 4.550 0.002 0.000 0.289 11 Y C 0.469 176.188 175.900 -0.301 0.000 0.965 11 Y CA 0.825 58.783 58.100 -0.237 0.000 1.738 11 Y CB -1.173 37.093 38.460 -0.324 0.000 1.062 11 Y HN 0.379 nan 8.280 nan 0.000 0.440 12 F N -0.598 119.458 119.950 0.176 0.000 2.579 12 F HA 0.635 5.163 4.527 0.002 0.000 0.324 12 F C 0.021 175.963 175.800 0.238 0.000 1.058 12 F CA -0.997 57.096 58.000 0.155 0.000 0.944 12 F CB 1.503 40.563 39.000 0.099 0.000 1.245 12 F HN -0.230 nan 8.300 nan 0.000 0.477 13 c N 1.692 120.530 118.600 0.396 0.000 2.408 13 c HA 0.487 5.058 4.570 0.002 0.000 0.321 13 c C -1.081 173.156 174.090 0.245 0.000 1.245 13 c CA -1.111 55.445 56.329 0.378 0.000 1.523 13 c CB 0.257 42.913 42.510 0.244 0.000 2.178 13 c HN 0.626 nan 8.230 nan 0.000 0.488 14 Y N 2.081 122.524 120.300 0.238 0.000 2.369 14 Y HA 0.545 5.096 4.550 0.002 0.000 0.337 14 Y C 0.466 176.403 175.900 0.062 0.000 0.961 14 Y CA -0.624 57.588 58.100 0.186 0.000 1.186 14 Y CB 0.606 39.233 38.460 0.278 0.000 1.139 14 Y HN 0.550 nan 8.280 nan 0.000 0.494 15 R N 1.898 122.461 120.500 0.104 0.000 2.474 15 R HA 0.701 5.042 4.340 0.002 0.000 0.295 15 R C -1.830 174.323 176.300 -0.245 0.000 0.980 15 R CA -0.701 55.319 56.100 -0.134 0.000 0.934 15 R CB 1.207 31.372 30.300 -0.227 0.000 1.101 15 R HN 0.468 nan 8.270 nan 0.000 0.469 16 V N 5.789 125.456 119.914 -0.412 0.000 2.378 16 V HA 0.465 4.586 4.120 0.002 0.000 0.288 16 V C -0.871 174.936 176.094 -0.479 0.000 1.016 16 V CA -0.569 61.527 62.300 -0.339 0.000 0.840 16 V CB 0.883 32.550 31.823 -0.260 0.000 0.994 16 V HN 0.582 nan 8.190 nan 0.000 0.431 17 F N 2.760 122.505 119.950 -0.342 0.000 2.425 17 F HA 0.501 5.029 4.527 0.002 0.000 0.331 17 F C 0.991 176.642 175.800 -0.247 0.000 1.085 17 F CA -0.807 56.976 58.000 -0.361 0.000 1.028 17 F CB 1.535 40.131 39.000 -0.673 0.000 1.177 17 F HN 0.357 nan 8.300 nan 0.000 0.487 18 K N 1.038 121.472 120.400 0.056 0.000 2.437 18 K HA 0.134 4.455 4.320 0.002 0.000 0.205 18 K C -0.250 176.407 176.600 0.095 0.000 1.026 18 K CA 0.092 56.414 56.287 0.058 0.000 1.153 18 K CB 0.165 32.707 32.500 0.069 0.000 0.863 18 K HN 0.713 nan 8.250 nan 0.000 0.502 19 E N 0.714 120.982 120.200 0.114 0.000 2.167 19 E HA 0.071 4.422 4.350 0.002 0.000 0.284 19 E C -1.183 175.553 176.600 0.227 0.000 1.016 19 E CA -0.660 55.840 56.400 0.168 0.000 0.817 19 E CB 0.542 30.280 29.700 0.063 0.000 1.080 19 E HN 0.254 nan 8.360 nan 0.000 0.397 20 H N 3.597 122.720 119.070 0.088 0.000 2.878 20 H HA 0.226 4.783 4.556 0.002 0.000 0.290 20 H C -0.375 174.988 175.328 0.057 0.000 1.065 20 H CA 0.249 56.344 56.048 0.079 0.000 1.477 20 H CB 0.413 30.171 29.762 -0.008 0.000 1.484 20 H HN 0.254 nan 8.280 nan 0.000 0.504 21 K N 1.037 121.536 120.400 0.165 0.000 2.466 21 K HA 0.369 4.690 4.320 0.002 0.000 0.260 21 K C -0.129 176.589 176.600 0.197 0.000 1.011 21 K CA -1.100 55.212 56.287 0.042 0.000 0.871 21 K CB 1.908 34.257 32.500 -0.252 0.000 1.404 21 K HN 0.609 nan 8.250 nan 0.000 0.450 22 T N -2.736 111.882 114.554 0.106 0.000 2.849 22 T HA 0.072 4.423 4.350 0.002 0.000 0.284 22 T C 0.931 175.597 174.700 -0.057 0.000 1.004 22 T CA -0.518 61.711 62.100 0.215 0.000 1.021 22 T CB 0.601 69.536 68.868 0.113 0.000 1.013 22 T HN 0.784 nan 8.240 nan 0.000 0.527 23 W N 1.458 122.457 121.300 -0.502 0.000 2.302 23 W HA -0.190 4.471 4.660 0.002 0.000 0.320 23 W C 2.405 178.581 176.519 -0.572 0.000 1.241 23 W CA 2.104 58.752 57.345 -1.162 0.000 1.264 23 W CB -0.308 28.365 29.460 -1.312 0.000 1.154 23 W HN 1.002 nan 8.180 nan 0.000 0.483 24 E N 0.314 120.538 120.200 0.040 0.000 2.070 24 E HA -0.266 4.085 4.350 0.002 0.000 0.197 24 E C 2.162 178.623 176.600 -0.232 0.000 1.004 24 E CA 2.550 58.963 56.400 0.022 0.000 0.805 24 E CB -0.818 28.938 29.700 0.093 0.000 0.744 24 E HN 0.249 nan 8.360 nan 0.000 0.451 25 A N 0.785 123.473 122.820 -0.219 0.000 1.877 25 A HA -0.067 4.254 4.320 0.002 0.000 0.216 25 A C 2.469 179.812 177.584 -0.403 0.000 1.186 25 A CA 2.284 54.181 52.037 -0.233 0.000 0.620 25 A CB -1.245 17.652 19.000 -0.171 0.000 0.822 25 A HN 0.429 nan 8.150 nan 0.000 0.443 26 A N 0.020 122.430 122.820 -0.684 0.000 1.849 26 A HA -0.253 4.068 4.320 0.002 0.000 0.217 26 A C 1.984 179.163 177.584 -0.674 0.000 1.202 26 A CA 2.493 53.872 52.037 -1.097 0.000 0.629 26 A CB -0.806 17.401 19.000 -1.322 0.000 0.834 26 A HN 0.606 nan 8.150 nan 0.000 0.447 27 E N -0.175 119.557 120.200 -0.781 0.000 2.086 27 E HA -0.260 4.091 4.350 0.002 0.000 0.200 27 E C 2.198 178.611 176.600 -0.310 0.000 1.012 27 E CA 1.907 57.958 56.400 -0.582 0.000 0.812 27 E CB -0.317 28.853 29.700 -0.883 0.000 0.743 27 E HN 0.414 nan 8.360 nan 0.000 0.453 28 R N -0.424 119.912 120.500 -0.274 0.000 2.105 28 R HA -0.161 4.180 4.340 0.002 0.000 0.239 28 R C 2.289 178.531 176.300 -0.098 0.000 1.135 28 R CA 1.666 57.677 56.100 -0.147 0.000 0.967 28 R CB -0.794 29.442 30.300 -0.108 0.000 0.861 28 R HN 0.420 nan 8.270 nan 0.000 0.442 29 F N 0.047 119.838 119.950 -0.264 0.000 2.367 29 F HA -0.065 4.463 4.527 0.002 0.000 0.298 29 F C 2.109 177.804 175.800 -0.175 0.000 1.094 29 F CA 0.698 58.572 58.000 -0.210 0.000 1.409 29 F CB -0.207 38.641 39.000 -0.254 0.000 1.064 29 F HN -0.020 nan 8.300 nan 0.000 0.528 30 c N 1.202 119.796 118.600 -0.011 0.000 2.432 30 c HA -0.031 4.540 4.570 0.002 0.000 0.280 30 c C 1.750 175.742 174.090 -0.164 0.000 1.353 30 c CA 0.770 57.083 56.329 -0.027 0.000 1.766 30 c CB -1.608 40.916 42.510 0.024 0.000 1.924 30 c HN 0.498 nan 8.230 nan 0.000 0.509 31 M N -0.497 118.968 119.600 -0.225 0.000 3.234 31 M HA 0.437 4.918 4.480 0.002 0.000 0.211 31 M C -0.207 175.975 176.300 -0.196 0.000 1.149 31 M CA 0.293 55.443 55.300 -0.250 0.000 1.050 31 M CB 0.097 32.490 32.600 -0.344 0.000 1.281 31 M HN 0.251 nan 8.290 nan 0.000 0.574 32 E N 0.013 120.092 120.200 -0.202 0.000 3.245 32 E HA 0.073 4.425 4.350 0.002 0.000 0.225 32 E C 1.124 177.652 176.600 -0.121 0.000 1.199 32 E CA -0.363 55.935 56.400 -0.170 0.000 1.004 32 E CB 0.199 29.766 29.700 -0.221 0.000 3.119 32 E HN 0.662 nan 8.360 nan 0.000 0.560 33 H N 2.468 121.406 119.070 -0.220 0.000 2.363 33 H HA 0.063 4.620 4.556 0.002 0.000 0.301 33 H C -1.244 174.025 175.328 -0.098 0.000 1.074 33 H CA 0.951 56.916 56.048 -0.138 0.000 1.354 33 H CB -0.661 29.023 29.762 -0.129 0.000 1.397 33 H HN 0.057 nan 8.280 nan 0.000 0.516 34 P HA 0.047 nan 4.420 nan 0.000 0.220 34 P C -0.529 176.778 177.300 0.011 0.000 1.778 34 P CA -0.290 62.898 63.100 0.147 0.000 0.912 34 P CB -0.873 30.927 31.700 0.165 0.000 1.861 35 N N 2.794 121.463 118.700 -0.052 0.000 1.963 35 N HA -0.222 4.519 4.740 0.002 0.000 0.294 35 N C 1.308 176.783 175.510 -0.058 0.000 1.202 35 N CA 0.945 53.949 53.050 -0.076 0.000 0.830 35 N CB -0.082 38.356 38.487 -0.080 0.000 1.044 35 N HN 0.310 nan 8.380 nan 0.000 0.483 36 N N -1.606 117.042 118.700 -0.088 0.000 2.908 36 N HA -0.191 4.550 4.740 0.002 0.000 0.227 36 N C 0.792 176.190 175.510 -0.186 0.000 0.834 36 N CA 1.762 54.764 53.050 -0.079 0.000 1.118 36 N CB -1.476 37.035 38.487 0.039 0.000 1.008 36 N HN 0.779 nan 8.380 nan 0.000 0.623 37 G N 0.306 109.020 108.800 -0.143 0.000 2.707 37 G HA2 0.139 4.100 3.960 0.002 0.000 0.231 37 G HA3 0.139 4.100 3.960 0.002 0.000 0.231 37 G C -0.014 174.656 174.900 -0.383 0.000 1.246 37 G CA 0.640 45.657 45.100 -0.139 0.000 0.852 37 G HN 0.528 nan 8.290 nan 0.000 0.584 38 H N -1.041 118.000 119.070 -0.049 0.000 2.948 38 H HA 0.251 4.808 4.556 0.002 0.000 0.315 38 H C -0.424 174.871 175.328 -0.056 0.000 1.360 38 H CA -0.748 55.256 56.048 -0.074 0.000 1.125 38 H CB 1.153 30.861 29.762 -0.090 0.000 1.844 38 H HN 0.329 nan 8.280 nan 0.000 0.529 39 L N 1.786 123.057 121.223 0.080 0.000 2.397 39 L HA 0.117 4.459 4.340 0.002 0.000 0.271 39 L C 0.516 177.426 176.870 0.067 0.000 1.148 39 L CA -0.808 54.073 54.840 0.068 0.000 0.825 39 L CB 0.823 42.859 42.059 -0.038 0.000 1.117 39 L HN 0.338 nan 8.230 nan 0.000 0.456 40 V N 1.377 121.348 119.914 0.095 0.000 2.742 40 V HA -0.035 4.087 4.120 0.002 0.000 0.302 40 V C 0.643 176.764 176.094 0.045 0.000 1.133 40 V CA -0.285 62.057 62.300 0.070 0.000 1.284 40 V CB -0.491 31.438 31.823 0.178 0.000 0.850 40 V HN 0.862 nan 8.190 nan 0.000 0.494 41 S N 4.713 120.418 115.700 0.008 0.000 2.593 41 S HA 0.832 5.303 4.470 0.002 0.000 0.297 41 S C -0.639 174.017 174.600 0.093 0.000 1.112 41 S CA -0.934 57.265 58.200 -0.002 0.000 1.043 41 S CB 1.787 64.963 63.200 -0.042 0.000 1.054 41 S HN 0.651 nan 8.310 nan 0.000 0.516 42 I N 1.784 122.420 120.570 0.110 0.000 2.466 42 I HA 0.284 4.455 4.170 0.002 0.000 0.279 42 I C 0.441 176.707 176.117 0.249 0.000 1.033 42 I CA -0.145 61.297 61.300 0.235 0.000 1.123 42 I CB 1.475 39.702 38.000 0.379 0.000 1.237 42 I HN 0.827 nan 8.210 nan 0.000 0.460 43 E N 3.455 123.777 120.200 0.203 0.000 2.474 43 E HA 0.109 4.460 4.350 0.002 0.000 0.195 43 E C 0.120 176.812 176.600 0.153 0.000 1.039 43 E CA 0.034 56.536 56.400 0.171 0.000 0.881 43 E CB 0.579 30.367 29.700 0.146 0.000 0.970 43 E HN 0.638 nan 8.360 nan 0.000 0.486 44 S N -0.819 114.975 115.700 0.157 0.000 2.565 44 S HA 0.253 4.724 4.470 0.002 0.000 0.269 44 S C 0.434 175.087 174.600 0.088 0.000 1.153 44 S CA -0.841 57.428 58.200 0.115 0.000 0.835 44 S CB 1.446 64.725 63.200 0.132 0.000 1.122 44 S HN 0.060 nan 8.310 nan 0.000 0.462 45 M N 0.870 120.500 119.600 0.050 0.000 2.213 45 M HA -0.076 4.405 4.480 0.002 0.000 0.263 45 M C 1.896 178.210 176.300 0.023 0.000 1.062 45 M CA 2.114 57.427 55.300 0.021 0.000 1.105 45 M CB -0.416 32.185 32.600 0.001 0.000 1.385 45 M HN 0.995 nan 8.290 nan 0.000 0.417 46 E N 0.282 120.507 120.200 0.043 0.000 2.031 46 E HA -0.293 4.058 4.350 0.002 0.000 0.193 46 E C 1.868 178.411 176.600 -0.096 0.000 0.994 46 E CA 1.791 58.210 56.400 0.032 0.000 0.800 46 E CB -0.196 29.581 29.700 0.128 0.000 0.752 46 E HN 0.678 nan 8.360 nan 0.000 0.447 47 E N -0.152 119.986 120.200 -0.103 0.000 2.110 47 E HA -0.216 4.135 4.350 0.002 0.000 0.193 47 E C 1.906 178.445 176.600 -0.100 0.000 0.988 47 E CA 0.931 57.138 56.400 -0.320 0.000 0.804 47 E CB -0.142 29.576 29.700 0.029 0.000 0.745 47 E HN 0.340 nan 8.360 nan 0.000 0.458 48 A N 1.295 124.126 122.820 0.019 0.000 1.883 48 A HA -0.276 4.045 4.320 0.002 0.000 0.217 48 A C 1.939 179.532 177.584 0.015 0.000 1.186 48 A CA 1.931 54.012 52.037 0.073 0.000 0.624 48 A CB -0.638 18.407 19.000 0.076 0.000 0.822 48 A HN 0.371 nan 8.150 nan 0.000 0.444 49 E N -1.453 118.736 120.200 -0.018 0.000 2.058 49 E HA -0.192 4.159 4.350 0.002 0.000 0.194 49 E C 1.785 178.332 176.600 -0.087 0.000 0.997 49 E CA 1.335 57.715 56.400 -0.034 0.000 0.801 49 E CB -0.331 29.356 29.700 -0.021 0.000 0.746 49 E HN 0.678 nan 8.360 nan 0.000 0.450 50 F N 1.877 121.649 119.950 -0.297 0.000 2.043 50 F HA -0.276 4.252 4.527 0.002 0.000 0.297 50 F C 2.382 177.982 175.800 -0.333 0.000 1.121 50 F CA 1.854 59.615 58.000 -0.398 0.000 1.199 50 F CB -0.652 37.872 39.000 -0.793 0.000 0.968 50 F HN -0.061 nan 8.300 nan 0.000 0.478 51 V N -0.217 119.500 119.914 -0.328 0.000 2.392 51 V HA -0.212 3.910 4.120 0.002 0.000 0.249 51 V C 2.370 178.255 176.094 -0.347 0.000 1.059 51 V CA 1.754 63.855 62.300 -0.332 0.000 1.051 51 V CB -2.120 29.684 31.823 -0.031 0.000 0.658 51 V HN 0.465 nan 8.190 nan 0.000 0.455 52 A N 0.987 123.685 122.820 -0.204 0.000 1.858 52 A HA -0.216 4.105 4.320 0.002 0.000 0.216 52 A C 2.296 179.754 177.584 -0.210 0.000 1.190 52 A CA 2.429 54.397 52.037 -0.115 0.000 0.617 52 A CB -0.793 18.227 19.000 0.034 0.000 0.827 52 A HN 0.603 nan 8.150 nan 0.000 0.443 53 K N -0.419 119.835 120.400 -0.243 0.000 2.113 53 K HA -0.176 4.145 4.320 0.002 0.000 0.208 53 K C 1.734 178.128 176.600 -0.343 0.000 1.047 53 K CA 1.709 57.848 56.287 -0.247 0.000 0.928 53 K CB -0.552 31.794 32.500 -0.256 0.000 0.716 53 K HN 0.350 nan 8.250 nan 0.000 0.446 54 L N 0.545 121.450 121.223 -0.530 0.000 2.017 54 L HA -0.080 4.261 4.340 0.002 0.000 0.208 54 L C 1.911 178.509 176.870 -0.455 0.000 1.073 54 L CA 1.715 56.240 54.840 -0.525 0.000 0.745 54 L CB -0.475 41.190 42.059 -0.656 0.000 0.894 54 L HN 0.286 nan 8.230 nan 0.000 0.432 55 L N -1.216 119.654 121.223 -0.589 0.000 2.141 55 L HA -0.154 4.187 4.340 0.002 0.000 0.209 55 L C 2.427 178.987 176.870 -0.516 0.000 1.094 55 L CA 1.161 55.501 54.840 -0.832 0.000 0.763 55 L CB -0.659 40.467 42.059 -1.555 0.000 0.908 55 L HN 0.251 nan 8.230 nan 0.000 0.437 56 S N -0.024 115.509 115.700 -0.277 0.000 2.355 56 S HA -0.160 4.311 4.470 0.002 0.000 0.222 56 S C 1.748 176.312 174.600 -0.059 0.000 1.031 56 S CA 1.263 59.455 58.200 -0.014 0.000 0.993 56 S CB -0.405 62.815 63.200 0.033 0.000 0.859 56 S HN 0.404 nan 8.310 nan 0.000 0.453 57 N N 1.669 120.293 118.700 -0.127 0.000 2.513 57 N HA -0.049 4.692 4.740 0.002 0.000 0.187 57 N C 0.018 175.471 175.510 -0.095 0.000 1.056 57 N CA 0.550 53.535 53.050 -0.108 0.000 0.907 57 N CB -0.550 37.849 38.487 -0.146 0.000 0.954 57 N HN 0.264 nan 8.380 nan 0.000 0.445 58 T N 0.144 114.630 114.554 -0.113 0.000 2.898 58 T HA 0.152 4.503 4.350 0.002 0.000 0.301 58 T C 0.658 175.351 174.700 -0.012 0.000 1.049 58 T CA -0.019 62.035 62.100 -0.077 0.000 1.095 58 T CB 0.895 69.706 68.868 -0.095 0.000 0.976 58 T HN 0.333 nan 8.240 nan 0.000 0.539 65 H N -0.554 118.304 119.070 -0.354 0.000 2.502 65 H HA 0.782 5.339 4.556 0.002 0.000 0.338 65 H C -1.087 173.840 175.328 -0.668 0.000 1.155 65 H CA -1.076 54.743 56.048 -0.382 0.000 1.237 65 H CB 0.387 29.843 29.762 -0.509 0.000 1.534 65 H HN 0.331 nan 8.280 nan 0.000 0.523 66 F N -0.335 119.635 119.950 0.034 0.000 2.546 66 F HA 0.249 4.777 4.527 0.002 0.000 0.320 66 F C -0.149 175.690 175.800 0.065 0.000 1.076 66 F CA -0.920 57.110 58.000 0.051 0.000 0.928 66 F CB 1.212 40.274 39.000 0.102 0.000 1.189 66 F HN 0.409 nan 8.300 nan 0.000 0.465 67 W N 4.329 125.851 121.300 0.369 0.000 2.356 67 W HA 0.437 5.098 4.660 0.002 0.000 0.311 67 W C 0.098 176.775 176.519 0.263 0.000 1.328 67 W CA -0.282 57.239 57.345 0.293 0.000 1.251 67 W CB 0.636 30.243 29.460 0.245 0.000 1.280 67 W HN 0.284 nan 8.180 nan 0.000 0.524 68 I N 2.700 123.624 120.570 0.591 0.000 2.713 68 I HA 0.272 4.443 4.170 0.002 0.000 0.300 68 I C 1.417 177.748 176.117 0.355 0.000 1.009 68 I CA 0.012 61.486 61.300 0.291 0.000 1.305 68 I CB 1.463 39.471 38.000 0.014 0.000 1.430 68 I HN 0.613 nan 8.210 nan 0.000 0.546 69 G N 5.770 114.685 108.800 0.192 0.000 3.233 69 G HA2 0.086 4.047 3.960 0.002 0.000 0.227 69 G HA3 0.086 4.047 3.960 0.002 0.000 0.227 69 G C 0.060 175.123 174.900 0.272 0.000 1.175 69 G CA -0.226 45.032 45.100 0.263 0.000 0.781 69 G HN 0.353 nan 8.290 nan 0.000 0.542 70 L N 2.219 123.507 121.223 0.108 0.000 2.410 70 L HA 0.598 4.939 4.340 0.002 0.000 0.273 70 L C 0.293 177.195 176.870 0.054 0.000 1.152 70 L CA -0.195 54.622 54.840 -0.038 0.000 0.855 70 L CB 0.729 42.561 42.059 -0.378 0.000 1.129 70 L HN 0.290 nan 8.230 nan 0.000 0.463 71 M N 4.133 123.714 119.600 -0.033 0.000 2.619 71 M HA 0.587 5.068 4.480 0.002 0.000 0.297 71 M C -1.288 174.972 176.300 -0.068 0.000 1.229 71 M CA -0.803 54.402 55.300 -0.159 0.000 0.860 71 M CB 1.913 34.333 32.600 -0.301 0.000 1.741 71 M HN 0.333 nan 8.290 nan 0.000 0.462 72 I N 2.054 122.566 120.570 -0.096 0.000 2.437 72 I HA 0.450 4.621 4.170 0.002 0.000 0.298 72 I C 0.024 176.093 176.117 -0.080 0.000 0.984 72 I CA -0.882 60.386 61.300 -0.053 0.000 1.214 72 I CB 1.538 39.510 38.000 -0.047 0.000 1.365 72 I HN 0.675 nan 8.210 nan 0.000 0.469 73 K N 2.540 122.906 120.400 -0.056 0.000 2.502 73 K HA 0.402 4.723 4.320 0.002 0.000 0.256 73 K C -1.041 175.525 176.600 -0.056 0.000 1.053 73 K CA -0.603 55.652 56.287 -0.053 0.000 1.002 73 K CB 0.433 32.911 32.500 -0.036 0.000 1.384 73 K HN 0.845 nan 8.250 nan 0.000 0.537 74 D N -0.451 119.921 120.400 -0.046 0.000 9.054 74 D HA -0.153 4.488 4.640 0.002 0.000 0.288 74 D C -0.742 175.522 176.300 -0.060 0.000 2.510 74 D CA 0.632 54.604 54.000 -0.047 0.000 2.292 74 D CB -0.569 40.204 40.800 -0.046 0.000 0.976 74 D HN 0.473 nan 8.370 nan 0.000 0.698 75 K N 1.084 121.455 120.400 -0.048 0.000 2.699 75 K HA -0.028 4.293 4.320 0.002 0.000 0.205 75 K C 0.023 176.583 176.600 -0.067 0.000 1.008 75 K CA 0.413 56.669 56.287 -0.051 0.000 1.100 75 K CB -0.069 32.414 32.500 -0.028 0.000 0.878 75 K HN 0.477 nan 8.250 nan 0.000 0.496 76 E N 1.170 121.317 120.200 -0.088 0.000 2.134 76 E HA -0.004 4.347 4.350 0.002 0.000 0.278 76 E C 0.668 177.156 176.600 -0.186 0.000 0.959 76 E CA -0.316 56.019 56.400 -0.109 0.000 0.783 76 E CB 1.491 31.139 29.700 -0.088 0.000 1.095 76 E HN 0.077 nan 8.360 nan 0.000 0.399 77 Q N 3.668 123.322 119.800 -0.244 0.000 2.030 77 Q HA -0.228 4.113 4.340 0.002 0.000 0.204 77 Q C 1.359 177.133 176.000 -0.377 0.000 0.986 77 Q CA 1.830 57.356 55.803 -0.462 0.000 0.843 77 Q CB 0.136 28.579 28.738 -0.492 0.000 0.904 77 Q HN 0.643 nan 8.270 nan 0.000 0.420 78 E N -0.257 119.789 120.200 -0.256 0.000 2.511 78 E HA -0.026 4.325 4.350 0.002 0.000 0.196 78 E C 1.358 177.857 176.600 -0.168 0.000 1.066 78 E CA 0.757 57.027 56.400 -0.218 0.000 0.871 78 E CB -0.687 28.884 29.700 -0.214 0.000 0.863 78 E HN 0.477 nan 8.360 nan 0.000 0.520 79 C N -0.196 119.012 119.300 -0.153 0.000 5.145 79 C HA -0.248 4.213 4.460 0.002 0.000 0.287 79 C C 1.807 176.747 174.990 -0.084 0.000 2.128 79 C CA 1.282 60.235 59.018 -0.108 0.000 1.936 79 C CB -1.771 25.914 27.740 -0.092 0.000 3.230 79 C HN 0.574 nan 8.230 nan 0.000 0.589 80 S N 0.359 116.015 115.700 -0.073 0.000 2.701 80 S HA 0.261 4.732 4.470 0.002 0.000 0.242 80 S C 0.072 174.634 174.600 -0.064 0.000 1.025 80 S CA 0.225 58.391 58.200 -0.057 0.000 1.016 80 S CB 0.533 63.710 63.200 -0.039 0.000 0.977 80 S HN 0.662 nan 8.310 nan 0.000 0.546 81 S N 2.919 118.563 115.700 -0.093 0.000 2.592 81 S HA 0.371 4.842 4.470 0.002 0.000 0.271 81 S C 0.196 174.709 174.600 -0.144 0.000 1.326 81 S CA -0.513 57.619 58.200 -0.112 0.000 1.024 81 S CB 0.684 63.799 63.200 -0.142 0.000 0.921 81 S HN 0.651 nan 8.310 nan 0.000 0.527 82 E N -0.070 120.048 120.200 -0.137 0.000 2.446 82 E HA 0.400 4.751 4.350 0.002 0.000 0.276 82 E C -1.460 175.049 176.600 -0.152 0.000 0.969 82 E CA -1.205 55.111 56.400 -0.140 0.000 0.800 82 E CB 0.482 30.186 29.700 0.006 0.000 1.341 82 E HN 0.538 nan 8.360 nan 0.000 0.460 83 W N 1.319 122.626 121.300 0.012 0.000 2.209 83 W HA 0.015 4.676 4.660 0.001 0.000 0.344 83 W C 1.897 178.423 176.519 0.013 0.000 1.285 83 W CA 0.719 58.073 57.345 0.015 0.000 1.267 83 W CB 0.533 30.006 29.460 0.022 0.000 1.167 83 W HN 0.753 nan 8.180 nan 0.000 0.574 84 S N -0.010 115.835 115.700 0.242 0.000 2.440 84 S HA -0.305 4.166 4.470 0.002 0.000 0.238 84 S C 1.211 175.889 174.600 0.129 0.000 1.010 84 S CA 1.650 59.935 58.200 0.141 0.000 0.972 84 S CB -0.466 62.806 63.200 0.120 0.000 0.774 84 S HN 0.675 nan 8.310 nan 0.000 0.501 85 D N 0.337 120.836 120.400 0.165 0.000 2.289 85 D HA 0.262 4.903 4.640 0.002 0.000 0.207 85 D C 1.574 177.932 176.300 0.095 0.000 0.966 85 D CA 1.000 55.063 54.000 0.106 0.000 0.868 85 D CB -0.702 40.145 40.800 0.078 0.000 0.943 85 D HN 0.626 nan 8.370 nan 0.000 0.514 86 G N -0.175 108.703 108.800 0.130 0.000 2.428 86 G HA2 -0.202 3.759 3.960 0.002 0.000 0.199 86 G HA3 -0.202 3.759 3.960 0.002 0.000 0.199 86 G C 0.368 175.342 174.900 0.124 0.000 1.005 86 G CA 0.132 45.292 45.100 0.101 0.000 0.671 86 G HN 0.768 nan 8.290 nan 0.000 0.485 87 S N 1.347 117.139 115.700 0.153 0.000 2.568 87 S HA 0.555 5.026 4.470 0.002 0.000 0.282 87 S C 0.941 175.704 174.600 0.271 0.000 1.338 87 S CA 0.682 58.979 58.200 0.161 0.000 1.045 87 S CB 1.327 64.582 63.200 0.093 0.000 0.873 87 S HN 1.861 nan 8.310 nan 0.000 0.516 88 S N 1.507 117.329 115.700 0.203 0.000 2.606 88 S HA 0.290 4.761 4.470 0.002 0.000 0.257 88 S C 0.053 174.861 174.600 0.347 0.000 1.327 88 S CA -0.949 57.369 58.200 0.197 0.000 0.984 88 S CB 0.122 63.392 63.200 0.117 0.000 0.941 88 S HN 0.766 nan 8.310 nan 0.000 0.576 89 V N 2.478 122.535 119.914 0.238 0.000 2.267 89 V HA 0.182 4.303 4.120 0.002 0.000 0.254 89 V C 1.375 177.635 176.094 0.276 0.000 1.144 89 V CA 0.114 62.614 62.300 0.333 0.000 0.992 89 V CB -0.559 31.277 31.823 0.022 0.000 1.199 89 V HN 1.051 nan 8.190 nan 0.000 0.493 90 S N 4.304 120.195 115.700 0.318 0.000 2.343 90 S HA -0.094 4.377 4.470 0.002 0.000 0.212 90 S C 0.735 175.495 174.600 0.266 0.000 1.033 90 S CA 0.746 59.080 58.200 0.222 0.000 1.004 90 S CB -0.112 63.190 63.200 0.170 0.000 0.977 90 S HN 0.633 nan 8.310 nan 0.000 0.427 91 Y N 2.380 122.777 120.300 0.162 0.000 2.359 91 Y HA 0.454 5.005 4.550 0.001 0.000 0.334 91 Y C -0.740 175.292 175.900 0.220 0.000 1.058 91 Y CA -1.052 57.136 58.100 0.146 0.000 1.244 91 Y CB 0.532 39.049 38.460 0.094 0.000 1.187 91 Y HN 0.337 nan 8.280 nan 0.000 0.510 92 D N 4.909 125.139 120.400 -0.284 0.000 2.542 92 D HA 0.264 4.905 4.640 0.002 0.000 0.252 92 D C -1.004 175.051 176.300 -0.408 0.000 1.222 92 D CA -0.670 53.182 54.000 -0.247 0.000 0.895 92 D CB 0.620 41.381 40.800 -0.066 0.000 1.207 92 D HN 0.619 nan 8.370 nan 0.000 0.558 93 K N 3.543 123.702 120.400 -0.401 0.000 2.934 93 K HA 0.292 4.613 4.320 0.002 0.000 0.210 93 K C -0.785 175.767 176.600 -0.079 0.000 1.122 93 K CA -0.679 55.450 56.287 -0.264 0.000 1.033 93 K CB 0.343 32.656 32.500 -0.311 0.000 0.779 93 K HN 0.244 nan 8.250 nan 0.000 0.459 94 L N 2.128 123.344 121.223 -0.012 0.000 2.283 94 L HA 0.422 4.763 4.340 0.002 0.000 0.287 94 L C 0.340 177.208 176.870 -0.004 0.000 1.073 94 L CA 0.247 55.119 54.840 0.053 0.000 0.822 94 L CB 0.668 42.831 42.059 0.173 0.000 1.186 94 L HN 0.454 nan 8.230 nan 0.000 0.436 95 G N 3.619 112.362 108.800 -0.095 0.000 2.474 95 G HA2 -0.044 3.917 3.960 0.002 0.000 0.233 95 G HA3 -0.044 3.917 3.960 0.002 0.000 0.233 95 G C 0.714 175.285 174.900 -0.548 0.000 1.278 95 G CA 0.073 45.047 45.100 -0.211 0.000 0.861 95 G HN 0.924 nan 8.290 nan 0.000 0.567 96 K N 0.842 120.835 120.400 -0.679 0.000 2.044 96 K HA -0.194 4.127 4.320 0.002 0.000 0.210 96 K C 2.155 178.148 176.600 -1.012 0.000 1.049 96 K CA 1.795 57.317 56.287 -1.275 0.000 0.927 96 K CB -0.158 32.014 32.500 -0.548 0.000 0.713 96 K HN 0.671 nan 8.250 nan 0.000 0.443 97 Q N -0.068 119.452 119.800 -0.467 0.000 2.561 97 Q HA -0.102 4.239 4.340 0.002 0.000 0.217 97 Q C 0.793 176.677 176.000 -0.193 0.000 0.980 97 Q CA 0.593 56.244 55.803 -0.252 0.000 0.927 97 Q CB 0.223 28.874 28.738 -0.146 0.000 0.980 97 Q HN 0.333 nan 8.270 nan 0.000 0.525 98 E N -0.343 119.691 120.200 -0.277 0.000 2.472 98 E HA 0.076 4.427 4.350 0.002 0.000 0.196 98 E C -0.101 176.559 176.600 0.099 0.000 1.033 98 E CA 0.017 56.373 56.400 -0.075 0.000 0.886 98 E CB 0.280 29.955 29.700 -0.042 0.000 0.944 98 E HN 0.319 nan 8.360 nan 0.000 0.492 99 F N 1.150 121.084 119.950 -0.028 0.000 2.459 99 F HA 0.247 4.776 4.527 0.003 0.000 0.346 99 F C 1.004 176.778 175.800 -0.044 0.000 1.128 99 F CA -0.547 57.426 58.000 -0.046 0.000 1.268 99 F CB 0.595 39.560 39.000 -0.058 0.000 1.161 99 F HN -0.374 nan 8.300 nan 0.000 0.583 100 R N 1.710 122.285 120.500 0.125 0.000 2.681 100 R HA 0.170 4.511 4.340 0.002 0.000 0.277 100 R C -0.270 175.943 176.300 -0.144 0.000 1.563 100 R CA -0.313 55.793 56.100 0.011 0.000 1.673 100 R CB 0.485 30.789 30.300 0.007 0.000 1.258 100 R HN 0.461 nan 8.270 nan 0.000 0.650 101 K N -0.565 119.743 120.400 -0.153 0.000 2.387 101 K HA 0.233 4.554 4.320 0.002 0.000 0.198 101 K C 0.072 176.393 176.600 -0.465 0.000 1.022 101 K CA 0.090 56.204 56.287 -0.288 0.000 1.128 101 K CB 0.475 32.859 32.500 -0.194 0.000 0.853 101 K HN 0.246 nan 8.250 nan 0.000 0.523 102 c N 0.139 118.466 118.600 -0.456 0.000 2.423 102 c HA 0.618 5.190 4.570 0.002 0.000 0.378 102 c C -0.506 173.321 174.090 -0.439 0.000 1.244 102 c CA -0.760 55.335 56.329 -0.390 0.000 1.978 102 c CB 0.345 42.706 42.510 -0.248 0.000 2.252 102 c HN 0.179 nan 8.230 nan 0.000 0.526 103 F N 0.554 120.681 119.950 0.295 0.000 2.565 103 F HA 0.673 5.201 4.527 0.002 0.000 0.313 103 F C 0.146 176.170 175.800 0.372 0.000 1.091 103 F CA -0.683 57.483 58.000 0.276 0.000 0.915 103 F CB 1.393 40.447 39.000 0.089 0.000 1.208 103 F HN 0.467 nan 8.300 nan 0.000 0.453 104 V N 0.376 120.495 119.914 0.341 0.000 3.102 104 V HA 0.735 4.857 4.120 0.002 0.000 0.312 104 V C -1.331 174.902 176.094 0.231 0.000 1.135 104 V CA -1.092 61.285 62.300 0.128 0.000 1.022 104 V CB 2.164 33.717 31.823 -0.451 0.000 1.056 104 V HN 0.691 nan 8.190 nan 0.000 0.436 105 L N 2.328 123.705 121.223 0.257 0.000 2.325 105 L HA 0.753 5.094 4.340 0.002 0.000 0.278 105 L C -0.154 176.892 176.870 0.294 0.000 1.023 105 L CA -0.378 54.697 54.840 0.392 0.000 0.811 105 L CB 1.802 44.159 42.059 0.496 0.000 1.249 105 L HN 1.016 nan 8.230 nan 0.000 0.431 106 E N 1.949 122.225 120.200 0.126 0.000 2.314 106 E HA 0.258 4.609 4.350 0.002 0.000 0.272 106 E C -0.313 176.013 176.600 -0.457 0.000 0.884 106 E CA -0.878 55.448 56.400 -0.123 0.000 0.753 106 E CB 2.451 31.776 29.700 -0.626 0.000 1.213 106 E HN 0.461 nan 8.360 nan 0.000 0.432 107 K N 1.934 121.962 120.400 -0.619 0.000 2.059 107 K HA -0.300 4.021 4.320 0.002 0.000 0.212 107 K C 1.802 178.145 176.600 -0.429 0.000 1.050 107 K CA 2.315 58.082 56.287 -0.867 0.000 0.927 107 K CB -0.012 32.320 32.500 -0.280 0.000 0.714 107 K HN 0.708 nan 8.250 nan 0.000 0.447 108 E N 0.238 120.297 120.200 -0.234 0.000 2.114 108 E HA -0.218 4.134 4.350 0.002 0.000 0.199 108 E C 1.433 177.967 176.600 -0.109 0.000 1.008 108 E CA 1.894 58.210 56.400 -0.139 0.000 0.810 108 E CB -0.105 29.525 29.700 -0.117 0.000 0.739 108 E HN 0.467 nan 8.360 nan 0.000 0.456 109 S N -1.314 114.324 115.700 -0.102 0.000 2.593 109 S HA 0.207 4.678 4.470 0.002 0.000 0.217 109 S C 1.345 175.931 174.600 -0.023 0.000 0.966 109 S CA 0.420 58.636 58.200 0.025 0.000 0.914 109 S CB 0.510 63.864 63.200 0.256 0.000 0.776 109 S HN 0.540 nan 8.310 nan 0.000 0.523 110 G N 0.722 109.429 108.800 -0.155 0.000 2.143 110 G HA2 -0.328 3.633 3.960 0.002 0.000 0.248 110 G HA3 -0.328 3.633 3.960 0.002 0.000 0.248 110 G C 0.219 175.143 174.900 0.039 0.000 0.991 110 G CA -0.130 44.913 45.100 -0.096 0.000 0.689 110 G HN 0.740 nan 8.290 nan 0.000 0.522 111 Y N -2.152 118.211 120.300 0.104 0.000 3.825 111 Y HA -0.273 4.278 4.550 0.002 0.000 0.221 111 Y C 1.587 177.568 175.900 0.136 0.000 1.195 111 Y CA 1.368 59.544 58.100 0.127 0.000 1.699 111 Y CB -1.215 37.282 38.460 0.061 0.000 1.531 111 Y HN 0.537 nan 8.280 nan 0.000 0.640 112 R N -0.519 120.114 120.500 0.221 0.000 2.642 112 R HA 0.339 4.680 4.340 0.002 0.000 0.435 112 R C -0.347 175.973 176.300 0.034 0.000 1.046 112 R CA -0.168 56.013 56.100 0.136 0.000 1.103 112 R CB 0.687 31.019 30.300 0.055 0.000 1.425 112 R HN 0.049 nan 8.270 nan 0.000 0.586 113 M N 0.327 120.020 119.600 0.155 0.000 2.446 113 M HA 0.331 4.812 4.480 0.002 0.000 0.294 113 M C -1.423 175.042 176.300 0.274 0.000 1.158 113 M CA -0.619 54.677 55.300 -0.007 0.000 0.899 113 M CB 1.847 34.430 32.600 -0.027 0.000 1.687 113 M HN -0.049 nan 8.290 nan 0.000 0.455 114 W N 3.272 124.503 121.300 -0.114 0.000 2.291 114 W HA 0.517 5.177 4.660 0.001 0.000 0.312 114 W C -1.039 175.478 176.519 -0.004 0.000 1.061 114 W CA -0.935 56.440 57.345 0.049 0.000 1.296 114 W CB -0.067 29.386 29.460 -0.012 0.000 1.223 114 W HN 0.367 nan 8.180 nan 0.000 0.421 115 F N 2.306 122.479 119.950 0.371 0.000 2.425 115 F HA 0.296 4.824 4.527 0.002 0.000 0.331 115 F C 0.777 176.665 175.800 0.145 0.000 1.085 115 F CA -0.895 57.226 58.000 0.202 0.000 1.028 115 F CB 0.918 39.923 39.000 0.008 0.000 1.177 115 F HN 0.111 nan 8.300 nan 0.000 0.487 116 N N 2.486 121.293 118.700 0.179 0.000 2.529 116 N HA 0.525 5.266 4.740 0.002 0.000 0.278 116 N C -0.685 174.819 175.510 -0.010 0.000 1.146 116 N CA -0.388 52.579 53.050 -0.140 0.000 0.980 116 N CB 0.660 39.059 38.487 -0.147 0.000 1.124 116 N HN 0.337 nan 8.380 nan 0.000 0.458 117 R N 0.775 121.260 120.500 -0.026 0.000 2.710 117 R HA 0.278 4.620 4.340 0.002 0.000 0.270 117 R C -1.154 175.262 176.300 0.194 0.000 1.021 117 R CA -0.951 55.221 56.100 0.119 0.000 0.889 117 R CB 0.788 31.150 30.300 0.104 0.000 1.243 117 R HN 0.623 nan 8.270 nan 0.000 0.464 118 N N 0.190 119.029 118.700 0.232 0.000 2.440 118 N HA -0.030 4.711 4.740 0.002 0.000 0.265 118 N C 0.745 176.460 175.510 0.342 0.000 1.239 118 N CA 0.208 53.385 53.050 0.211 0.000 0.909 118 N CB 0.466 39.046 38.487 0.156 0.000 1.066 118 N HN 0.514 nan 8.380 nan 0.000 0.474 119 c N 2.460 121.188 118.600 0.214 0.000 2.400 119 c HA -0.077 4.494 4.570 0.002 0.000 0.291 119 c C 2.125 176.368 174.090 0.255 0.000 1.372 119 c CA 0.556 56.987 56.329 0.170 0.000 1.800 119 c CB -1.288 41.178 42.510 -0.074 0.000 1.869 119 c HN 0.832 nan 8.230 nan 0.000 0.533 120 E N 1.025 121.354 120.200 0.214 0.000 2.371 120 E HA 0.011 4.362 4.350 0.002 0.000 0.194 120 E C 0.747 177.470 176.600 0.205 0.000 1.012 120 E CA 0.212 56.713 56.400 0.168 0.000 0.860 120 E CB -0.029 29.722 29.700 0.085 0.000 0.811 120 E HN 0.637 nan 8.360 nan 0.000 0.502 121 E N 0.461 120.834 120.200 0.288 0.000 2.408 121 E HA 0.118 4.469 4.350 0.002 0.000 0.259 121 E C -0.324 176.387 176.600 0.185 0.000 1.110 121 E CA 0.134 56.620 56.400 0.142 0.000 0.929 121 E CB 0.639 30.399 29.700 0.100 0.000 0.971 121 E HN 0.047 nan 8.360 nan 0.000 0.438 122 R N 2.148 122.580 120.500 -0.112 0.000 2.246 122 R HA 0.345 4.686 4.340 0.002 0.000 0.332 122 R C -0.982 175.176 176.300 -0.237 0.000 0.974 122 R CA -0.279 55.825 56.100 0.006 0.000 0.837 122 R CB 0.514 30.834 30.300 0.034 0.000 1.145 122 R HN 0.462 nan 8.270 nan 0.000 0.467 123 Y N 0.953 121.246 120.300 -0.012 0.000 2.693 123 Y HA 0.437 4.988 4.550 0.002 0.000 0.331 123 Y C 0.540 176.301 175.900 -0.231 0.000 1.092 123 Y CA -1.165 56.736 58.100 -0.332 0.000 1.131 123 Y CB 1.222 39.205 38.460 -0.795 0.000 1.318 123 Y HN 0.181 nan 8.280 nan 0.000 0.510 124 L N 1.268 122.380 121.223 -0.184 0.000 2.468 124 L HA 0.371 4.712 4.340 0.002 0.000 0.254 124 L C -0.822 176.319 176.870 0.450 0.000 1.171 124 L CA -0.332 54.496 54.840 -0.019 0.000 0.809 124 L CB 0.448 42.259 42.059 -0.414 0.000 1.155 124 L HN 0.612 nan 8.230 nan 0.000 0.473 125 F N -0.551 119.607 119.950 0.347 0.000 2.745 125 F HA 0.726 5.254 4.527 0.002 0.000 0.316 125 F C -1.112 174.949 175.800 0.436 0.000 1.155 125 F CA -1.396 56.868 58.000 0.440 0.000 0.937 125 F CB 1.407 40.619 39.000 0.354 0.000 1.361 125 F HN 0.078 nan 8.300 nan 0.000 0.472 126 V N 1.278 121.425 119.914 0.387 0.000 2.567 126 V HA 0.595 4.716 4.120 0.002 0.000 0.298 126 V C -1.131 175.148 176.094 0.308 0.000 1.047 126 V CA -0.703 61.733 62.300 0.226 0.000 0.880 126 V CB 0.683 32.564 31.823 0.097 0.000 1.009 126 V HN 1.158 nan 8.190 nan 0.000 0.429 127 c N 5.459 124.291 118.600 0.386 0.000 2.539 127 c HA 0.490 5.061 4.570 0.002 0.000 0.392 127 c C 0.405 174.552 174.090 0.096 0.000 1.269 127 c CA -0.411 56.101 56.329 0.305 0.000 2.250 127 c CB 0.776 43.549 42.510 0.439 0.000 2.584 127 c HN 0.950 nan 8.230 nan 0.000 0.589 128 K N 2.334 122.695 120.400 -0.065 0.000 2.423 128 K HA 0.478 4.799 4.320 0.002 0.000 0.234 128 K C -0.214 176.272 176.600 -0.191 0.000 1.051 128 K CA -0.198 55.865 56.287 -0.373 0.000 1.021 128 K CB 0.314 32.467 32.500 -0.579 0.000 1.474 128 K HN 0.708 nan 8.250 nan 0.000 0.474 129 V N 0.577 120.488 119.914 -0.006 0.000 3.262 129 V HA 0.656 4.777 4.120 0.002 0.000 0.313 129 V C -2.565 173.697 176.094 0.279 0.000 1.070 129 V CA -2.338 60.039 62.300 0.128 0.000 1.049 129 V CB 0.927 32.831 31.823 0.135 0.000 1.157 129 V HN 0.457 nan 8.190 nan 0.000 0.454 130 P HA 0.440 nan 4.420 nan 0.000 0.278 130 P C -2.742 174.624 177.300 0.110 0.000 1.258 130 P CA -1.546 61.657 63.100 0.171 0.000 0.811 130 P CB 0.105 31.862 31.700 0.094 0.000 1.063 131 P HA 0.218 nan 4.420 nan 0.000 0.282 131 P C -0.495 176.825 177.300 0.033 0.000 1.259 131 P CA -0.328 62.805 63.100 0.055 0.000 0.826 131 P CB 0.808 32.532 31.700 0.040 0.000 1.064 132 E N 0.219 120.443 120.200 0.040 0.000 2.418 132 E HA 0.152 4.503 4.350 0.002 0.000 0.261 132 E C 0.263 176.870 176.600 0.010 0.000 1.070 132 E CA 0.192 56.608 56.400 0.027 0.000 0.931 132 E CB 0.343 30.063 29.700 0.033 0.000 0.954 132 E HN 0.570 nan 8.360 nan 0.000 0.439 133 C N 0.000 119.300 119.300 0.000 0.000 2.653 133 C HA 0.000 4.461 4.460 0.002 0.000 0.325 133 C CA 0.000 59.013 59.018 -0.009 0.000 1.963 133 C CB 0.000 27.727 27.740 -0.022 0.000 2.134 133 C HN 0.000 nan 8.230 nan 0.000 0.568