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 2b8q_1_A DATA FIRST_RESID -1 DATA SEQUENCE AGLQRTLVLI KPDAFERSLV AEIMGRIEKK NFKIVSMKFW SKAPRNLIEQ DATA SEQUENCE HYKEHSEQSY FNDNCDFMVS GPIISIVYEG TDAISKIRRL QGNILTPGTI DATA SEQUENCE RGDLANDIRE NLIHASDSED SAVDEISIWF PET 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 A HA 0.000 nan 4.320 nan 0.000 0.244 -1 A C 0.000 177.595 177.584 0.018 0.000 1.274 -1 A CA 0.000 52.045 52.037 0.013 0.000 0.836 -1 A CB 0.000 19.006 19.000 0.009 0.000 0.831 0 G N -0.088 108.726 108.800 0.022 0.000 3.805 0 G HA2 0.500 4.456 3.960 -0.006 0.000 0.290 0 G HA3 0.500 4.456 3.960 -0.006 0.000 0.290 0 G C -0.110 174.817 174.900 0.045 0.000 1.077 0 G CA -0.070 45.049 45.100 0.031 0.000 0.852 0 G HN 0.421 nan 8.290 nan 0.000 0.531 1 L N 0.867 122.116 121.223 0.042 0.000 2.525 1 L HA 0.248 4.585 4.340 -0.006 0.000 0.278 1 L C 0.303 177.211 176.870 0.064 0.000 1.218 1 L CA 0.932 55.805 54.840 0.056 0.000 0.878 1 L CB 0.788 42.873 42.059 0.043 0.000 1.127 1 L HN 0.268 nan 8.230 nan 0.000 0.492 2 Q N 2.924 122.777 119.800 0.088 0.000 2.511 2 Q HA 0.584 4.920 4.340 -0.006 0.000 0.289 2 Q C -1.291 174.765 176.000 0.094 0.000 1.021 2 Q CA -0.998 54.854 55.803 0.082 0.000 0.785 2 Q CB 2.375 31.162 28.738 0.083 0.000 1.472 2 Q HN 0.518 nan 8.270 nan 0.000 0.411 3 R N 0.264 120.807 120.500 0.073 0.000 2.686 3 R HA 0.659 4.995 4.340 -0.006 0.000 0.286 3 R C -1.179 175.160 176.300 0.065 0.000 0.969 3 R CA -0.526 55.617 56.100 0.071 0.000 0.898 3 R CB 2.461 32.790 30.300 0.048 0.000 1.183 3 R HN 0.550 nan 8.270 nan 0.000 0.456 4 T N 1.710 116.307 114.554 0.073 0.000 2.896 4 T HA 0.487 4.833 4.350 -0.006 0.000 0.297 4 T C -1.656 173.112 174.700 0.114 0.000 1.108 4 T CA -0.687 61.458 62.100 0.074 0.000 1.004 4 T CB 1.451 70.330 68.868 0.017 0.000 1.159 4 T HN 0.411 nan 8.240 nan 0.000 0.499 5 L N 4.193 125.506 121.223 0.149 0.000 2.287 5 L HA 0.846 5.182 4.340 -0.006 0.000 0.287 5 L C -1.223 175.767 176.870 0.201 0.000 1.022 5 L CA -0.407 54.551 54.840 0.197 0.000 0.814 5 L CB 1.089 43.321 42.059 0.287 0.000 1.217 5 L HN 0.474 nan 8.230 nan 0.000 0.420 6 V N 6.090 126.102 119.914 0.164 0.000 2.628 6 V HA 0.496 4.613 4.120 -0.006 0.000 0.306 6 V C -0.266 175.850 176.094 0.036 0.000 1.045 6 V CA -0.597 61.792 62.300 0.148 0.000 0.905 6 V CB 1.975 33.942 31.823 0.240 0.000 0.997 6 V HN 0.600 nan 8.190 nan 0.000 0.436 7 L N 4.978 126.211 121.223 0.018 0.000 2.349 7 L HA 0.551 4.887 4.340 -0.006 0.000 0.278 7 L C -0.841 176.021 176.870 -0.012 0.000 0.996 7 L CA -0.630 54.123 54.840 -0.144 0.000 0.825 7 L CB 1.915 43.757 42.059 -0.361 0.000 1.243 7 L HN 0.400 nan 8.230 nan 0.000 0.412 8 I N 3.532 124.115 120.570 0.023 0.000 2.352 8 I HA 0.226 4.392 4.170 -0.006 0.000 0.290 8 I C 0.500 176.693 176.117 0.127 0.000 1.036 8 I CA -0.284 61.060 61.300 0.074 0.000 1.336 8 I CB 0.961 39.001 38.000 0.067 0.000 1.407 8 I HN 0.579 nan 8.210 nan 0.000 0.497 9 K N 7.437 127.907 120.400 0.117 0.000 2.107 9 K HA 0.267 4.583 4.320 -0.006 0.000 0.251 9 K C -1.547 175.168 176.600 0.191 0.000 1.012 9 K CA -1.355 54.995 56.287 0.106 0.000 0.920 9 K CB 0.378 32.980 32.500 0.169 0.000 1.033 9 K HN 0.188 nan 8.250 nan 0.000 0.478 10 P HA -0.244 nan 4.420 nan 0.000 0.216 10 P C 0.545 177.987 177.300 0.236 0.000 1.150 10 P CA 1.528 64.651 63.100 0.038 0.000 0.843 10 P CB 0.047 31.527 31.700 -0.367 0.000 0.787 11 D N -0.533 120.060 120.400 0.321 0.000 2.263 11 D HA -0.121 4.515 4.640 -0.006 0.000 0.208 11 D C 1.701 178.116 176.300 0.192 0.000 0.971 11 D CA 1.337 55.520 54.000 0.305 0.000 0.867 11 D CB -0.964 40.037 40.800 0.335 0.000 0.929 11 D HN 0.134 nan 8.370 nan 0.000 0.492 12 A N 0.260 123.180 122.820 0.166 0.000 1.898 12 A HA -0.037 4.279 4.320 -0.006 0.000 0.216 12 A C 1.995 179.544 177.584 -0.057 0.000 1.181 12 A CA 0.882 52.922 52.037 0.004 0.000 0.620 12 A CB -0.963 17.972 19.000 -0.108 0.000 0.819 12 A HN 0.196 nan 8.150 nan 0.000 0.442 13 F N -0.163 119.829 119.950 0.069 0.000 2.206 13 F HA -0.035 4.496 4.527 0.007 0.000 0.298 13 F C 2.325 178.161 175.800 0.060 0.000 1.090 13 F CA 1.373 59.416 58.000 0.071 0.000 1.323 13 F CB -0.411 38.644 39.000 0.091 0.000 1.028 13 F HN 0.287 nan 8.300 nan 0.000 0.492 14 E N 1.188 121.545 120.200 0.261 0.000 2.070 14 E HA -0.207 4.139 4.350 -0.006 0.000 0.197 14 E C 1.732 178.399 176.600 0.111 0.000 1.004 14 E CA 1.632 58.131 56.400 0.165 0.000 0.805 14 E CB -0.176 29.618 29.700 0.156 0.000 0.744 14 E HN 0.276 nan 8.360 nan 0.000 0.451 15 R N -0.462 120.092 120.500 0.089 0.000 2.334 15 R HA 0.255 4.591 4.340 -0.006 0.000 0.220 15 R C -0.129 176.186 176.300 0.025 0.000 0.917 15 R CA 0.610 56.740 56.100 0.050 0.000 1.073 15 R CB 0.239 30.564 30.300 0.041 0.000 1.056 15 R HN -0.028 nan 8.270 nan 0.000 0.506 16 S N 0.702 116.415 115.700 0.021 0.000 3.706 16 S HA -0.127 4.339 4.470 -0.006 0.000 0.363 16 S C 0.298 174.872 174.600 -0.044 0.000 0.999 16 S CA 0.446 58.640 58.200 -0.011 0.000 1.143 16 S CB -1.165 62.040 63.200 0.008 0.000 0.902 16 S HN 0.410 nan 8.310 nan 0.000 0.476 17 L N -0.565 120.611 121.223 -0.078 0.000 3.014 17 L HA 0.197 4.533 4.340 -0.006 0.000 0.263 17 L C 1.687 178.482 176.870 -0.124 0.000 1.207 17 L CA -0.144 54.650 54.840 -0.076 0.000 1.017 17 L CB 0.342 42.375 42.059 -0.044 0.000 1.360 17 L HN 0.303 nan 8.230 nan 0.000 0.560 18 V N 0.556 120.344 119.914 -0.211 0.000 2.270 18 V HA -0.265 3.851 4.120 -0.006 0.000 0.245 18 V C 2.719 178.738 176.094 -0.125 0.000 1.043 18 V CA 2.180 64.321 62.300 -0.265 0.000 1.014 18 V CB -0.529 31.013 31.823 -0.468 0.000 0.645 18 V HN 0.561 nan 8.190 nan 0.000 0.447 19 A N 0.090 122.857 122.820 -0.089 0.000 1.902 19 A HA -0.263 4.053 4.320 -0.006 0.000 0.217 19 A C 2.184 179.752 177.584 -0.027 0.000 1.181 19 A CA 2.068 54.081 52.037 -0.041 0.000 0.623 19 A CB -0.574 18.407 19.000 -0.031 0.000 0.818 19 A HN 0.595 nan 8.150 nan 0.000 0.443 20 E N 0.448 120.627 120.200 -0.035 0.000 2.049 20 E HA -0.211 4.136 4.350 -0.006 0.000 0.198 20 E C 1.677 178.264 176.600 -0.022 0.000 1.007 20 E CA 1.992 58.377 56.400 -0.025 0.000 0.809 20 E CB -0.437 29.246 29.700 -0.028 0.000 0.749 20 E HN 0.642 nan 8.360 nan 0.000 0.450 21 I N -0.225 120.327 120.570 -0.029 0.000 2.163 21 I HA -0.276 3.891 4.170 -0.006 0.000 0.240 21 I C 2.586 178.700 176.117 -0.005 0.000 1.081 21 I CA 1.403 62.690 61.300 -0.021 0.000 1.353 21 I CB -0.292 37.693 38.000 -0.025 0.000 1.054 21 I HN 0.221 nan 8.210 nan 0.000 0.407 22 M N 0.248 119.859 119.600 0.020 0.000 2.279 22 M HA -0.118 4.359 4.480 -0.006 0.000 0.264 22 M C 2.265 178.594 176.300 0.048 0.000 1.062 22 M CA 1.786 57.132 55.300 0.076 0.000 1.099 22 M CB -0.737 31.924 32.600 0.103 0.000 1.394 22 M HN 0.376 nan 8.290 nan 0.000 0.426 23 G N 0.253 109.065 108.800 0.021 0.000 2.421 23 G HA2 -0.151 3.806 3.960 -0.006 0.000 0.217 23 G HA3 -0.151 3.806 3.960 -0.006 0.000 0.217 23 G C 1.668 176.571 174.900 0.004 0.000 1.143 23 G CA 0.294 45.403 45.100 0.015 0.000 0.784 23 G HN 0.391 nan 8.290 nan 0.000 0.541 24 R N -0.138 120.357 120.500 -0.010 0.000 2.092 24 R HA 0.097 4.433 4.340 -0.006 0.000 0.231 24 R C 2.461 178.748 176.300 -0.022 0.000 1.119 24 R CA 0.917 57.008 56.100 -0.015 0.000 0.970 24 R CB -0.337 29.949 30.300 -0.024 0.000 0.864 24 R HN 0.381 nan 8.270 nan 0.000 0.440 25 I N 0.548 121.078 120.570 -0.068 0.000 2.353 25 I HA -0.197 3.969 4.170 -0.006 0.000 0.248 25 I C 2.550 178.656 176.117 -0.019 0.000 1.119 25 I CA 1.067 62.281 61.300 -0.143 0.000 1.417 25 I CB -0.224 37.485 38.000 -0.486 0.000 1.078 25 I HN 0.240 nan 8.210 nan 0.000 0.421 26 E N 1.440 121.646 120.200 0.010 0.000 2.072 26 E HA -0.211 4.135 4.350 -0.006 0.000 0.191 26 E C 1.967 178.587 176.600 0.034 0.000 0.985 26 E CA 1.034 57.470 56.400 0.060 0.000 0.801 26 E CB 0.224 29.967 29.700 0.071 0.000 0.750 26 E HN 0.210 nan 8.360 nan 0.000 0.452 27 K N 0.573 120.984 120.400 0.019 0.000 2.283 27 K HA -0.120 4.196 4.320 -0.006 0.000 0.202 27 K C 1.794 178.389 176.600 -0.008 0.000 1.048 27 K CA 0.782 57.070 56.287 0.003 0.000 0.948 27 K CB -0.011 32.489 32.500 0.002 0.000 0.742 27 K HN -0.028 nan 8.250 nan 0.000 0.458 28 K N 1.382 121.794 120.400 0.021 0.000 2.458 28 K HA 0.022 4.339 4.320 -0.006 0.000 0.194 28 K C -0.141 176.339 176.600 -0.199 0.000 1.024 28 K CA 0.197 56.489 56.287 0.009 0.000 1.108 28 K CB -0.402 32.212 32.500 0.190 0.000 0.846 28 K HN 0.204 nan 8.250 nan 0.000 0.518 29 N N -0.452 118.148 118.700 -0.167 0.000 2.815 29 N HA -0.179 4.557 4.740 -0.006 0.000 0.248 29 N C -1.340 173.919 175.510 -0.418 0.000 1.110 29 N CA -0.057 52.837 53.050 -0.260 0.000 0.699 29 N CB -1.031 37.287 38.487 -0.282 0.000 1.040 29 N HN 0.083 nan 8.380 nan 0.000 0.555 30 F N 0.790 120.722 119.950 -0.030 0.000 2.458 30 F HA 0.512 5.033 4.527 -0.010 0.000 0.330 30 F C 0.645 176.514 175.800 0.116 0.000 1.082 30 F CA -0.438 57.565 58.000 0.004 0.000 0.995 30 F CB 1.112 40.042 39.000 -0.115 0.000 1.170 30 F HN -0.239 nan 8.300 nan 0.000 0.478 31 K N 3.375 123.989 120.400 0.357 0.000 2.207 31 K HA 0.491 4.808 4.320 -0.006 0.000 0.255 31 K C -0.587 176.178 176.600 0.275 0.000 0.941 31 K CA -0.549 55.900 56.287 0.269 0.000 0.825 31 K CB 2.271 34.850 32.500 0.132 0.000 1.119 31 K HN 0.571 nan 8.250 nan 0.000 0.430 32 I N 2.317 122.970 120.570 0.138 0.000 2.533 32 I HA -0.050 4.117 4.170 -0.006 0.000 0.284 32 I C 1.233 177.305 176.117 -0.075 0.000 1.109 32 I CA -0.100 61.140 61.300 -0.100 0.000 1.412 32 I CB 0.696 38.628 38.000 -0.112 0.000 1.396 32 I HN 0.270 nan 8.210 nan 0.000 0.543 33 V N 4.373 124.205 119.914 -0.137 0.000 3.379 33 V HA 0.116 4.232 4.120 -0.006 0.000 0.249 33 V C 0.477 176.460 176.094 -0.186 0.000 1.184 33 V CA 0.853 63.082 62.300 -0.119 0.000 1.106 33 V CB 0.623 32.385 31.823 -0.102 0.000 0.826 33 V HN 0.794 nan 8.190 nan 0.000 0.465 34 S N -0.038 115.492 115.700 -0.284 0.000 2.537 34 S HA 0.741 5.207 4.470 -0.006 0.000 0.271 34 S C -0.895 173.594 174.600 -0.185 0.000 1.148 34 S CA -0.393 57.603 58.200 -0.341 0.000 0.868 34 S CB 2.647 65.302 63.200 -0.909 0.000 1.115 34 S HN 0.241 nan 8.310 nan 0.000 0.461 35 M N 2.375 122.029 119.600 0.090 0.000 2.365 35 M HA 0.542 5.019 4.480 -0.006 0.000 0.287 35 M C -2.291 174.188 176.300 0.299 0.000 1.154 35 M CA -0.316 55.113 55.300 0.214 0.000 0.941 35 M CB 1.911 34.550 32.600 0.065 0.000 1.704 35 M HN 0.657 nan 8.290 nan 0.000 0.479 36 K N 3.236 123.815 120.400 0.299 0.000 2.501 36 K HA 0.503 4.819 4.320 -0.006 0.000 0.252 36 K C -2.209 174.419 176.600 0.048 0.000 0.934 36 K CA -0.567 55.765 56.287 0.075 0.000 0.797 36 K CB 1.928 34.377 32.500 -0.085 0.000 1.270 36 K HN 0.617 nan 8.250 nan 0.000 0.431 37 F N 4.221 124.040 119.950 -0.217 0.000 2.415 37 F HA 0.498 5.020 4.527 -0.007 0.000 0.348 37 F C -1.531 174.073 175.800 -0.326 0.000 1.119 37 F CA -0.586 57.339 58.000 -0.126 0.000 1.069 37 F CB 0.656 39.622 39.000 -0.056 0.000 1.124 37 F HN 0.453 nan 8.300 nan 0.000 0.472 38 W N 5.603 126.400 121.300 -0.840 0.000 2.362 38 W HA 0.333 4.988 4.660 -0.009 0.000 0.316 38 W C 1.136 177.027 176.519 -1.046 0.000 1.024 38 W CA -0.567 56.362 57.345 -0.693 0.000 1.270 38 W CB 1.444 30.693 29.460 -0.353 0.000 1.273 38 W HN 0.647 nan 8.180 nan 0.000 0.424 39 S N 1.353 116.639 115.700 -0.690 0.000 2.383 39 S HA -0.140 4.326 4.470 -0.006 0.000 0.229 39 S C 0.604 175.026 174.600 -0.297 0.000 1.030 39 S CA 0.977 58.882 58.200 -0.491 0.000 1.002 39 S CB 0.106 63.209 63.200 -0.162 0.000 0.829 39 S HN 0.479 nan 8.310 nan 0.000 0.467 40 K N 0.371 120.677 120.400 -0.157 0.000 2.616 40 K HA 0.556 4.872 4.320 -0.006 0.000 0.255 40 K C -1.374 175.228 176.600 0.004 0.000 0.995 40 K CA -0.375 55.853 56.287 -0.098 0.000 0.860 40 K CB 1.565 34.020 32.500 -0.076 0.000 1.264 40 K HN 0.238 nan 8.250 nan 0.000 0.451 41 A N 4.595 127.389 122.820 -0.044 0.000 2.371 41 A HA 0.499 4.815 4.320 -0.006 0.000 0.257 41 A C -2.406 175.119 177.584 -0.098 0.000 1.089 41 A CA -1.261 50.727 52.037 -0.083 0.000 0.794 41 A CB -0.076 18.768 19.000 -0.260 0.000 1.029 41 A HN 0.486 nan 8.150 nan 0.000 0.488 42 P HA 0.173 nan 4.420 nan 0.000 0.271 42 P C 0.757 177.974 177.300 -0.139 0.000 1.220 42 P CA -0.254 62.786 63.100 -0.099 0.000 0.768 42 P CB 0.609 32.254 31.700 -0.091 0.000 0.848 43 R N 4.276 124.720 120.500 -0.093 0.000 2.170 43 R HA -0.253 4.084 4.340 -0.006 0.000 0.242 43 R C 1.852 178.100 176.300 -0.088 0.000 1.145 43 R CA 1.632 57.683 56.100 -0.082 0.000 0.984 43 R CB -0.357 29.912 30.300 -0.052 0.000 0.869 43 R HN 0.539 nan 8.270 nan 0.000 0.455 44 N N 0.252 118.891 118.700 -0.102 0.000 2.036 44 N HA -0.211 4.525 4.740 -0.006 0.000 0.195 44 N C 1.563 176.963 175.510 -0.183 0.000 1.037 44 N CA 1.607 54.591 53.050 -0.109 0.000 0.855 44 N CB -0.017 38.405 38.487 -0.108 0.000 1.033 44 N HN 0.125 nan 8.380 nan 0.000 0.423 45 L N 1.409 122.435 121.223 -0.327 0.000 2.046 45 L HA -0.123 4.213 4.340 -0.006 0.000 0.208 45 L C 2.357 178.965 176.870 -0.438 0.000 1.077 45 L CA 0.887 55.373 54.840 -0.590 0.000 0.747 45 L CB -0.653 40.754 42.059 -1.087 0.000 0.896 45 L HN 0.299 nan 8.230 nan 0.000 0.432 46 I N -0.317 120.118 120.570 -0.224 0.000 2.179 46 I HA -0.260 3.906 4.170 -0.006 0.000 0.242 46 I C 2.464 178.664 176.117 0.139 0.000 1.088 46 I CA 1.404 62.713 61.300 0.015 0.000 1.357 46 I CB -1.115 36.897 38.000 0.021 0.000 1.051 46 I HN 0.425 nan 8.210 nan 0.000 0.409 47 E N 0.143 120.397 120.200 0.089 0.000 2.153 47 E HA -0.234 4.112 4.350 -0.006 0.000 0.194 47 E C 2.187 178.918 176.600 0.219 0.000 0.988 47 E CA 0.876 57.422 56.400 0.242 0.000 0.811 47 E CB -0.082 29.749 29.700 0.218 0.000 0.746 47 E HN 0.573 nan 8.360 nan 0.000 0.466 48 Q N -0.419 119.411 119.800 0.049 0.000 2.083 48 Q HA -0.183 4.153 4.340 -0.006 0.000 0.198 48 Q C 2.061 178.057 176.000 -0.007 0.000 0.969 48 Q CA 1.279 57.074 55.803 -0.013 0.000 0.838 48 Q CB -0.112 28.548 28.738 -0.130 0.000 0.900 48 Q HN 0.361 nan 8.270 nan 0.000 0.436 49 H N -0.849 118.141 119.070 -0.134 0.000 2.352 49 H HA -0.160 4.392 4.556 -0.006 0.000 0.299 49 H C 0.385 175.593 175.328 -0.200 0.000 1.097 49 H CA 1.686 57.615 56.048 -0.198 0.000 1.311 49 H CB 0.117 29.742 29.762 -0.228 0.000 1.377 49 H HN 0.240 nan 8.280 nan 0.000 0.504 50 Y N 0.668 121.116 120.300 0.247 0.000 2.658 50 Y HA 0.106 4.651 4.550 -0.008 0.000 0.276 50 Y C 1.807 177.979 175.900 0.453 0.000 1.167 50 Y CA -0.300 58.025 58.100 0.375 0.000 1.230 50 Y CB 0.256 38.935 38.460 0.364 0.000 1.144 50 Y HN 0.300 nan 8.280 nan 0.000 0.529 51 K N 0.350 120.951 120.400 0.334 0.000 2.113 51 K HA -0.259 4.058 4.320 -0.006 0.000 0.208 51 K C 0.986 177.633 176.600 0.078 0.000 1.047 51 K CA 2.232 58.623 56.287 0.174 0.000 0.928 51 K CB -0.255 32.280 32.500 0.059 0.000 0.716 51 K HN 0.391 nan 8.250 nan 0.000 0.446 52 E N 0.187 120.440 120.200 0.088 0.000 2.331 52 E HA -0.148 4.199 4.350 -0.006 0.000 0.199 52 E C 1.345 177.863 176.600 -0.137 0.000 1.008 52 E CA 0.841 57.208 56.400 -0.055 0.000 0.843 52 E CB -0.081 29.556 29.700 -0.105 0.000 0.761 52 E HN 0.556 nan 8.360 nan 0.000 0.507 53 H N -0.669 118.489 119.070 0.147 0.000 2.551 53 H HA 0.116 4.669 4.556 -0.005 0.000 0.271 53 H C 1.992 177.203 175.328 -0.196 0.000 0.984 53 H CA 0.703 56.838 56.048 0.145 0.000 1.164 53 H CB 0.494 30.533 29.762 0.462 0.000 1.437 53 H HN 0.151 nan 8.280 nan 0.000 0.550 54 S N 0.764 116.153 115.700 -0.517 0.000 2.462 54 S HA -0.168 4.298 4.470 -0.006 0.000 0.243 54 S C 1.593 175.751 174.600 -0.738 0.000 1.003 54 S CA 1.264 58.671 58.200 -1.322 0.000 0.970 54 S CB 0.033 62.758 63.200 -0.792 0.000 0.762 54 S HN 0.219 nan 8.310 nan 0.000 0.510 55 E N 0.603 120.575 120.200 -0.380 0.000 2.452 55 E HA 0.206 4.553 4.350 -0.006 0.000 0.197 55 E C 0.317 176.798 176.600 -0.197 0.000 1.022 55 E CA 0.144 56.402 56.400 -0.238 0.000 0.890 55 E CB 0.087 29.690 29.700 -0.161 0.000 0.918 55 E HN 0.538 nan 8.360 nan 0.000 0.496 56 Q N -0.208 119.441 119.800 -0.251 0.000 2.306 56 Q HA 0.133 4.469 4.340 -0.006 0.000 0.241 56 Q C 1.311 177.122 176.000 -0.315 0.000 0.948 56 Q CA 0.164 55.750 55.803 -0.361 0.000 0.886 56 Q CB 1.308 29.555 28.738 -0.818 0.000 1.227 56 Q HN 0.148 nan 8.270 nan 0.000 0.457 57 S N 1.142 116.713 115.700 -0.215 0.000 2.370 57 S HA -0.240 4.226 4.470 -0.006 0.000 0.226 57 S C 1.648 176.228 174.600 -0.032 0.000 1.033 57 S CA 1.876 60.034 58.200 -0.071 0.000 1.011 57 S CB -0.722 62.482 63.200 0.007 0.000 0.852 57 S HN 0.716 nan 8.310 nan 0.000 0.457 58 Y N 0.047 120.395 120.300 0.081 0.000 2.583 58 Y HA 0.334 4.881 4.550 -0.004 0.000 0.293 58 Y C 1.771 177.694 175.900 0.037 0.000 1.157 58 Y CA -0.842 57.281 58.100 0.037 0.000 1.315 58 Y CB -1.062 37.398 38.460 -0.000 0.000 1.021 58 Y HN 0.214 nan 8.280 nan 0.000 0.536 59 F N 2.217 122.013 119.950 -0.257 0.000 2.120 59 F HA -0.283 4.241 4.527 -0.005 0.000 0.300 59 F C 1.805 177.600 175.800 -0.008 0.000 1.095 59 F CA 2.158 60.093 58.000 -0.109 0.000 1.249 59 F CB -0.223 38.687 39.000 -0.150 0.000 0.995 59 F HN 0.104 nan 8.300 nan 0.000 0.480 60 N N 0.069 118.751 118.700 -0.030 0.000 2.290 60 N HA -0.126 4.610 4.740 -0.006 0.000 0.179 60 N C 1.388 176.839 175.510 -0.099 0.000 1.016 60 N CA 1.253 54.239 53.050 -0.107 0.000 0.871 60 N CB -0.465 38.049 38.487 0.044 0.000 0.987 60 N HN 0.366 nan 8.380 nan 0.000 0.431 61 D N 0.929 121.313 120.400 -0.027 0.000 2.144 61 D HA -0.129 4.508 4.640 -0.006 0.000 0.199 61 D C 1.527 177.822 176.300 -0.008 0.000 0.984 61 D CA 0.598 54.596 54.000 -0.003 0.000 0.834 61 D CB -0.317 40.495 40.800 0.020 0.000 0.955 61 D HN 0.370 nan 8.370 nan 0.000 0.465 62 N N 0.354 119.024 118.700 -0.051 0.000 2.166 62 N HA -0.131 4.605 4.740 -0.006 0.000 0.186 62 N C 1.706 177.158 175.510 -0.096 0.000 1.019 62 N CA 0.823 53.829 53.050 -0.074 0.000 0.856 62 N CB 0.088 38.454 38.487 -0.202 0.000 0.993 62 N HN 0.111 nan 8.380 nan 0.000 0.426 63 C N 0.887 120.050 119.300 -0.229 0.000 2.466 63 C HA -0.017 4.439 4.460 -0.006 0.000 0.278 63 C C 2.197 177.129 174.990 -0.098 0.000 1.288 63 C CA 0.156 59.050 59.018 -0.206 0.000 1.722 63 C CB -0.910 26.636 27.740 -0.324 0.000 2.017 63 C HN 0.508 nan 8.230 nan 0.000 0.488 64 D N 0.308 120.674 120.400 -0.055 0.000 2.104 64 D HA -0.177 4.459 4.640 -0.006 0.000 0.194 64 D C 1.759 178.071 176.300 0.021 0.000 0.994 64 D CA 1.441 55.434 54.000 -0.012 0.000 0.830 64 D CB -0.564 40.246 40.800 0.016 0.000 0.959 64 D HN 0.584 nan 8.370 nan 0.000 0.452 65 F N 1.143 121.049 119.950 -0.074 0.000 2.075 65 F HA -0.192 4.329 4.527 -0.010 0.000 0.297 65 F C 2.248 178.019 175.800 -0.049 0.000 1.113 65 F CA 1.108 59.074 58.000 -0.056 0.000 1.218 65 F CB -0.097 38.866 39.000 -0.063 0.000 0.984 65 F HN -0.222 nan 8.300 nan 0.000 0.472 66 M N 0.905 120.287 119.600 -0.363 0.000 2.530 66 M HA -0.078 4.398 4.480 -0.006 0.000 0.261 66 M C 1.611 177.721 176.300 -0.317 0.000 1.067 66 M CA 1.163 56.215 55.300 -0.414 0.000 1.071 66 M CB -1.313 31.216 32.600 -0.119 0.000 1.405 66 M HN 0.335 nan 8.290 nan 0.000 0.478 67 V N -3.272 116.499 119.914 -0.238 0.000 3.276 67 V HA 0.198 4.314 4.120 -0.006 0.000 0.319 67 V C 1.553 177.552 176.094 -0.158 0.000 1.427 67 V CA 0.574 62.769 62.300 -0.175 0.000 1.102 67 V CB -0.739 31.015 31.823 -0.115 0.000 1.020 67 V HN 0.371 nan 8.190 nan 0.000 0.456 68 S N -0.124 115.460 115.700 -0.193 0.000 2.561 68 S HA 0.536 5.002 4.470 -0.006 0.000 0.225 68 S C 0.952 175.480 174.600 -0.120 0.000 0.977 68 S CA 0.651 58.781 58.200 -0.117 0.000 0.926 68 S CB 0.134 63.303 63.200 -0.053 0.000 0.769 68 S HN 1.236 nan 8.310 nan 0.000 0.533 69 G N 0.487 109.174 108.800 -0.187 0.000 2.634 69 G HA2 0.582 4.539 3.960 -0.006 0.000 0.309 69 G HA3 0.582 4.539 3.960 -0.006 0.000 0.309 69 G C -3.570 171.162 174.900 -0.280 0.000 1.299 69 G CA -1.232 43.761 45.100 -0.179 0.000 0.798 69 G HN 0.098 nan 8.290 nan 0.000 0.490 70 P HA 0.591 nan 4.420 nan 0.000 0.274 70 P C -0.403 176.533 177.300 -0.608 0.000 1.256 70 P CA -0.370 62.316 63.100 -0.690 0.000 0.795 70 P CB 0.984 32.049 31.700 -1.057 0.000 1.038 71 I N -3.214 117.089 120.570 -0.444 0.000 2.918 71 I HA 0.583 4.749 4.170 -0.006 0.000 0.301 71 I C -1.596 174.594 176.117 0.122 0.000 1.312 71 I CA -1.222 60.054 61.300 -0.040 0.000 1.007 71 I CB 2.176 40.067 38.000 -0.181 0.000 1.281 71 I HN 0.093 nan 8.210 nan 0.000 0.440 72 I N 3.341 124.077 120.570 0.276 0.000 2.436 72 I HA 0.371 4.537 4.170 -0.006 0.000 0.289 72 I C -0.106 176.057 176.117 0.077 0.000 1.010 72 I CA -0.574 60.907 61.300 0.301 0.000 1.098 72 I CB 2.310 40.546 38.000 0.394 0.000 1.266 72 I HN 0.752 nan 8.210 nan 0.000 0.434 73 S N 7.217 122.969 115.700 0.086 0.000 2.442 73 S HA 0.800 5.266 4.470 -0.006 0.000 0.297 73 S C -0.661 174.057 174.600 0.197 0.000 1.131 73 S CA -0.604 57.537 58.200 -0.098 0.000 1.092 73 S CB 1.159 64.178 63.200 -0.302 0.000 0.998 73 S HN 0.465 nan 8.310 nan 0.000 0.478 74 I N 2.092 122.729 120.570 0.112 0.000 2.730 74 I HA 0.455 4.621 4.170 -0.006 0.000 0.298 74 I C -1.080 174.990 176.117 -0.077 0.000 1.089 74 I CA -1.293 59.998 61.300 -0.015 0.000 1.041 74 I CB 2.465 40.296 38.000 -0.282 0.000 1.235 74 I HN 0.386 nan 8.210 nan 0.000 0.423 75 V N 5.455 125.216 119.914 -0.256 0.000 2.326 75 V HA 0.354 4.470 4.120 -0.006 0.000 0.281 75 V C -0.738 175.212 176.094 -0.240 0.000 1.015 75 V CA -0.481 61.694 62.300 -0.208 0.000 0.823 75 V CB 0.699 32.313 31.823 -0.349 0.000 1.009 75 V HN 0.441 nan 8.190 nan 0.000 0.436 76 Y N 2.722 123.013 120.300 -0.016 0.000 2.354 76 Y HA 0.577 5.122 4.550 -0.008 0.000 0.322 76 Y C 0.545 176.467 175.900 0.037 0.000 1.253 76 Y CA -0.297 57.808 58.100 0.008 0.000 1.272 76 Y CB 1.428 39.866 38.460 -0.037 0.000 1.255 76 Y HN 0.610 nan 8.280 nan 0.000 0.500 77 E N 0.729 121.119 120.200 0.317 0.000 2.292 77 E HA 0.673 5.019 4.350 -0.006 0.000 0.272 77 E C -1.010 175.805 176.600 0.358 0.000 0.881 77 E CA -0.634 55.913 56.400 0.244 0.000 0.754 77 E CB 1.983 31.763 29.700 0.134 0.000 1.201 77 E HN 0.845 nan 8.360 nan 0.000 0.425 78 G N 1.302 110.303 108.800 0.335 0.000 2.328 78 G HA2 0.167 4.123 3.960 -0.006 0.000 0.295 78 G HA3 0.167 4.123 3.960 -0.006 0.000 0.295 78 G C -1.086 173.962 174.900 0.247 0.000 1.413 78 G CA -0.733 44.536 45.100 0.282 0.000 0.817 78 G HN 0.381 nan 8.290 nan 0.000 0.546 79 T N 0.907 115.522 114.554 0.101 0.000 2.829 79 T HA 0.350 4.696 4.350 -0.006 0.000 0.293 79 T C 0.618 175.427 174.700 0.181 0.000 0.970 79 T CA 1.620 63.775 62.100 0.093 0.000 1.168 79 T CB 0.704 69.580 68.868 0.013 0.000 0.911 79 T HN 1.074 nan 8.240 nan 0.000 0.535 80 D N 1.587 122.073 120.400 0.143 0.000 2.772 80 D HA -0.250 4.386 4.640 -0.006 0.000 0.233 80 D C 1.194 177.597 176.300 0.171 0.000 1.143 80 D CA 0.804 54.881 54.000 0.129 0.000 0.700 80 D CB -1.007 39.856 40.800 0.105 0.000 1.076 80 D HN 0.691 nan 8.370 nan 0.000 0.430 81 A N -0.201 122.742 122.820 0.206 0.000 1.883 81 A HA -0.174 4.142 4.320 -0.006 0.000 0.217 81 A C 2.422 179.918 177.584 -0.147 0.000 1.186 81 A CA 1.619 53.675 52.037 0.033 0.000 0.624 81 A CB -0.487 18.564 19.000 0.085 0.000 0.822 81 A HN 0.560 nan 8.150 nan 0.000 0.444 82 I N 0.542 121.087 120.570 -0.042 0.000 2.127 82 I HA -0.297 3.869 4.170 -0.006 0.000 0.241 82 I C 2.899 178.977 176.117 -0.066 0.000 1.075 82 I CA 1.991 63.261 61.300 -0.050 0.000 1.334 82 I CB -0.405 37.593 38.000 -0.003 0.000 1.040 82 I HN 0.540 nan 8.210 nan 0.000 0.405 83 S N 0.143 115.824 115.700 -0.031 0.000 2.436 83 S HA -0.022 4.444 4.470 -0.006 0.000 0.228 83 S C 1.935 176.512 174.600 -0.038 0.000 1.014 83 S CA 0.247 58.431 58.200 -0.027 0.000 0.950 83 S CB -0.122 63.078 63.200 0.001 0.000 0.784 83 S HN 0.266 nan 8.310 nan 0.000 0.504 84 K N 1.581 121.964 120.400 -0.029 0.000 2.057 84 K HA 0.172 4.488 4.320 -0.006 0.000 0.206 84 K C 2.033 178.556 176.600 -0.127 0.000 1.050 84 K CA 1.070 57.355 56.287 -0.003 0.000 0.935 84 K CB -0.569 32.044 32.500 0.189 0.000 0.715 84 K HN 0.470 nan 8.250 nan 0.000 0.439 85 I N 0.633 121.020 120.570 -0.305 0.000 2.439 85 I HA -0.178 3.988 4.170 -0.006 0.000 0.251 85 I C 2.605 178.607 176.117 -0.191 0.000 1.139 85 I CA 0.582 61.671 61.300 -0.353 0.000 1.438 85 I CB -0.121 37.585 38.000 -0.490 0.000 1.085 85 I HN 0.109 nan 8.210 nan 0.000 0.427 86 R N 1.217 121.633 120.500 -0.140 0.000 2.075 86 R HA -0.097 4.239 4.340 -0.006 0.000 0.232 86 R C 2.340 178.598 176.300 -0.069 0.000 1.126 86 R CA 1.348 57.390 56.100 -0.097 0.000 0.963 86 R CB -0.218 30.040 30.300 -0.069 0.000 0.858 86 R HN 0.357 nan 8.270 nan 0.000 0.435 87 R N -0.011 120.456 120.500 -0.055 0.000 2.092 87 R HA -0.095 4.241 4.340 -0.006 0.000 0.231 87 R C 2.222 178.501 176.300 -0.036 0.000 1.119 87 R CA 0.776 56.857 56.100 -0.032 0.000 0.970 87 R CB -0.333 29.959 30.300 -0.014 0.000 0.864 87 R HN 0.044 nan 8.270 nan 0.000 0.440 88 L N 1.434 122.624 121.223 -0.054 0.000 2.083 88 L HA -0.193 4.143 4.340 -0.006 0.000 0.209 88 L C 2.511 179.348 176.870 -0.054 0.000 1.083 88 L CA 1.744 56.552 54.840 -0.053 0.000 0.752 88 L CB -0.637 41.374 42.059 -0.081 0.000 0.899 88 L HN 0.214 nan 8.230 nan 0.000 0.433 89 Q N -0.648 119.112 119.800 -0.067 0.000 2.084 89 Q HA -0.027 4.309 4.340 -0.006 0.000 0.202 89 Q C 1.347 177.326 176.000 -0.035 0.000 0.978 89 Q CA 1.134 56.905 55.803 -0.053 0.000 0.844 89 Q CB -0.201 28.497 28.738 -0.067 0.000 0.898 89 Q HN 0.546 nan 8.270 nan 0.000 0.426 90 G N 1.128 109.909 108.800 -0.032 0.000 2.578 90 G HA2 -0.388 3.568 3.960 -0.006 0.000 0.284 90 G HA3 -0.388 3.568 3.960 -0.006 0.000 0.284 90 G C -0.345 174.545 174.900 -0.016 0.000 1.283 90 G CA 0.322 45.409 45.100 -0.021 0.000 0.944 90 G HN 0.798 nan 8.290 nan 0.000 0.558 91 N N -1.737 116.955 118.700 -0.013 0.000 2.774 91 N HA 0.559 5.295 4.740 -0.006 0.000 0.264 91 N C 1.090 176.590 175.510 -0.015 0.000 1.415 91 N CA -0.348 52.694 53.050 -0.013 0.000 0.815 91 N CB 0.726 39.207 38.487 -0.010 0.000 1.514 91 N HN 1.282 nan 8.380 nan 0.000 0.523 92 I N -2.520 118.039 120.570 -0.019 0.000 3.241 92 I HA 0.087 4.253 4.170 -0.006 0.000 0.280 92 I C 0.141 176.247 176.117 -0.017 0.000 1.320 92 I CA 0.941 62.229 61.300 -0.021 0.000 1.413 92 I CB -0.351 37.632 38.000 -0.029 0.000 1.060 92 I HN 0.391 nan 8.210 nan 0.000 0.500 93 L N 0.603 121.818 121.223 -0.014 0.000 2.664 93 L HA 0.226 4.562 4.340 -0.006 0.000 0.233 93 L C 0.158 177.023 176.870 -0.009 0.000 1.113 93 L CA 0.190 55.023 54.840 -0.012 0.000 0.896 93 L CB 0.291 42.344 42.059 -0.010 0.000 1.163 93 L HN 0.179 nan 8.230 nan 0.000 0.497 94 T N 0.875 115.423 114.554 -0.009 0.000 2.947 94 T HA 0.341 4.688 4.350 -0.006 0.000 0.337 94 T C -2.459 172.236 174.700 -0.008 0.000 1.139 94 T CA -1.427 60.668 62.100 -0.008 0.000 0.992 94 T CB 1.155 70.019 68.868 -0.007 0.000 1.043 94 T HN -0.200 nan 8.240 nan 0.000 0.498 95 P HA 0.315 nan 4.420 nan 0.000 0.268 95 P C 1.201 178.497 177.300 -0.007 0.000 1.208 95 P CA 0.864 63.959 63.100 -0.008 0.000 0.777 95 P CB 0.449 32.145 31.700 -0.007 0.000 0.875 96 G N 0.392 109.187 108.800 -0.008 0.000 2.284 96 G HA2 -0.187 3.769 3.960 -0.006 0.000 0.216 96 G HA3 -0.187 3.769 3.960 -0.006 0.000 0.216 96 G C 0.358 175.252 174.900 -0.009 0.000 1.009 96 G CA 0.279 45.375 45.100 -0.007 0.000 0.625 96 G HN 0.837 nan 8.290 nan 0.000 0.501 97 T N -1.056 113.491 114.554 -0.011 0.000 2.923 97 T HA 0.747 5.093 4.350 -0.006 0.000 0.281 97 T C 1.708 176.399 174.700 -0.016 0.000 0.995 97 T CA -0.154 61.937 62.100 -0.015 0.000 0.985 97 T CB 1.649 70.507 68.868 -0.017 0.000 1.114 97 T HN 0.213 nan 8.240 nan 0.000 0.548 98 I N 0.276 120.834 120.570 -0.021 0.000 2.127 98 I HA -0.152 4.015 4.170 -0.006 0.000 0.241 98 I C 3.088 179.197 176.117 -0.014 0.000 1.075 98 I CA 1.365 62.654 61.300 -0.019 0.000 1.334 98 I CB -0.361 37.625 38.000 -0.024 0.000 1.040 98 I HN 0.640 nan 8.210 nan 0.000 0.405 99 R N 0.579 121.070 120.500 -0.014 0.000 2.115 99 R HA -0.051 4.286 4.340 -0.006 0.000 0.226 99 R C 2.418 178.710 176.300 -0.013 0.000 1.100 99 R CA 1.188 57.281 56.100 -0.011 0.000 0.980 99 R CB -0.564 29.729 30.300 -0.012 0.000 0.875 99 R HN 0.452 nan 8.270 nan 0.000 0.445 100 G N 0.917 109.709 108.800 -0.013 0.000 2.432 100 G HA2 -0.224 3.732 3.960 -0.006 0.000 0.219 100 G HA3 -0.224 3.732 3.960 -0.006 0.000 0.219 100 G C 0.827 175.720 174.900 -0.011 0.000 1.135 100 G CA 0.876 45.969 45.100 -0.012 0.000 0.767 100 G HN 0.223 nan 8.290 nan 0.000 0.550 101 D N -0.138 120.256 120.400 -0.011 0.000 2.262 101 D HA 0.097 4.733 4.640 -0.006 0.000 0.212 101 D C 2.455 178.749 176.300 -0.010 0.000 0.964 101 D CA 0.392 54.386 54.000 -0.010 0.000 0.875 101 D CB 0.213 41.007 40.800 -0.010 0.000 0.996 101 D HN 0.351 nan 8.370 nan 0.000 0.497 102 L N -0.263 120.954 121.223 -0.010 0.000 2.575 102 L HA 0.387 4.723 4.340 -0.006 0.000 0.228 102 L C 0.973 177.839 176.870 -0.007 0.000 1.075 102 L CA -0.110 54.725 54.840 -0.008 0.000 0.867 102 L CB 0.309 42.363 42.059 -0.007 0.000 1.097 102 L HN -0.165 nan 8.230 nan 0.000 0.485 103 A N 0.239 123.053 122.820 -0.010 0.000 2.299 103 A HA 0.603 4.920 4.320 -0.006 0.000 0.332 103 A C -0.072 177.497 177.584 -0.024 0.000 1.131 103 A CA -0.201 51.827 52.037 -0.015 0.000 0.844 103 A CB 1.021 20.012 19.000 -0.015 0.000 1.251 103 A HN 0.146 nan 8.150 nan 0.000 0.486 104 N N -0.494 118.185 118.700 -0.035 0.000 2.330 104 N HA 0.161 4.898 4.740 -0.006 0.000 0.249 104 N C -1.575 173.902 175.510 -0.055 0.000 1.413 104 N CA -0.019 53.008 53.050 -0.038 0.000 0.817 104 N CB 0.428 38.898 38.487 -0.029 0.000 1.362 104 N HN 0.715 nan 8.380 nan 0.000 0.499 105 D N -1.054 119.301 120.400 -0.075 0.000 2.581 105 D HA 0.341 4.978 4.640 -0.006 0.000 0.232 105 D C 1.472 177.699 176.300 -0.121 0.000 1.143 105 D CA -0.641 53.297 54.000 -0.104 0.000 0.881 105 D CB 1.566 42.281 40.800 -0.142 0.000 1.500 105 D HN 0.075 nan 8.370 nan 0.000 0.458 106 I N -0.540 119.949 120.570 -0.135 0.000 2.761 106 I HA 0.127 4.293 4.170 -0.006 0.000 0.261 106 I C 1.899 177.887 176.117 -0.215 0.000 1.198 106 I CA 0.456 61.663 61.300 -0.156 0.000 1.482 106 I CB 0.029 37.940 38.000 -0.149 0.000 1.100 106 I HN 0.221 nan 8.210 nan 0.000 0.445 107 R N 1.451 121.795 120.500 -0.259 0.000 2.167 107 R HA 0.186 4.522 4.340 -0.006 0.000 0.195 107 R C 0.439 176.443 176.300 -0.493 0.000 1.027 107 R CA 0.109 55.997 56.100 -0.354 0.000 1.114 107 R CB 0.476 30.545 30.300 -0.384 0.000 1.075 107 R HN 0.316 nan 8.270 nan 0.000 0.538 108 E N 2.416 122.284 120.200 -0.554 0.000 1.892 108 E HA 0.022 4.368 4.350 -0.006 0.000 0.271 108 E C -0.784 175.721 176.600 -0.158 0.000 1.146 108 E CA -0.233 55.846 56.400 -0.536 0.000 1.096 108 E CB 0.388 29.796 29.700 -0.487 0.000 1.155 108 E HN 0.361 nan 8.360 nan 0.000 0.458 109 N N 2.948 121.618 118.700 -0.051 0.000 2.328 109 N HA 0.094 4.830 4.740 -0.006 0.000 0.247 109 N C 0.659 176.206 175.510 0.061 0.000 1.165 109 N CA -0.297 52.754 53.050 0.001 0.000 0.873 109 N CB -0.037 38.443 38.487 -0.013 0.000 1.125 109 N HN 0.384 nan 8.380 nan 0.000 0.513 110 L N -2.016 119.276 121.223 0.114 0.000 5.437 110 L HA -0.309 4.027 4.340 -0.006 0.000 0.425 110 L C 0.285 177.218 176.870 0.104 0.000 0.885 110 L CA 1.754 56.661 54.840 0.112 0.000 1.592 110 L CB -1.161 40.929 42.059 0.052 0.000 1.304 110 L HN 0.509 nan 8.230 nan 0.000 0.620 111 I N -1.909 118.720 120.570 0.100 0.000 2.918 111 I HA 0.491 4.657 4.170 -0.006 0.000 0.301 111 I C -0.945 175.251 176.117 0.132 0.000 1.312 111 I CA -0.733 60.624 61.300 0.095 0.000 1.007 111 I CB 2.227 40.253 38.000 0.042 0.000 1.281 111 I HN 0.129 nan 8.210 nan 0.000 0.440 112 H N 5.654 124.760 119.070 0.060 0.000 2.572 112 H HA 0.871 5.423 4.556 -0.007 0.000 0.359 112 H C -1.511 173.860 175.328 0.071 0.000 1.134 112 H CA -0.221 55.884 56.048 0.095 0.000 1.187 112 H CB 1.968 31.804 29.762 0.123 0.000 1.597 112 H HN 0.754 nan 8.280 nan 0.000 0.524 113 A N 3.322 125.682 122.820 -0.767 0.000 2.427 113 A HA 0.476 4.792 4.320 -0.006 0.000 0.298 113 A C -0.652 176.643 177.584 -0.482 0.000 1.036 113 A CA -0.767 51.020 52.037 -0.418 0.000 0.701 113 A CB 1.259 20.133 19.000 -0.210 0.000 1.250 113 A HN 0.744 nan 8.150 nan 0.000 0.412 114 S N 1.320 116.942 115.700 -0.131 0.000 2.558 114 S HA 0.121 4.587 4.470 -0.006 0.000 0.293 114 S C 0.710 175.292 174.600 -0.030 0.000 1.292 114 S CA 0.811 59.023 58.200 0.020 0.000 1.063 114 S CB 0.423 63.678 63.200 0.091 0.000 0.831 114 S HN 0.812 nan 8.310 nan 0.000 0.499 115 D N -0.181 120.227 120.400 0.013 0.000 2.369 115 D HA 0.125 4.761 4.640 -0.006 0.000 0.211 115 D C 0.328 176.641 176.300 0.020 0.000 1.077 115 D CA -0.122 53.883 54.000 0.010 0.000 0.842 115 D CB -0.015 40.804 40.800 0.033 0.000 0.947 115 D HN 0.418 nan 8.370 nan 0.000 0.509 116 S N -1.805 113.912 115.700 0.029 0.000 2.615 116 S HA 0.217 4.683 4.470 -0.006 0.000 0.268 116 S C 0.450 175.071 174.600 0.034 0.000 1.146 116 S CA -0.872 57.344 58.200 0.028 0.000 0.818 116 S CB 1.126 64.343 63.200 0.028 0.000 1.111 116 S HN -0.122 nan 8.310 nan 0.000 0.465 117 E N 0.662 120.881 120.200 0.031 0.000 2.077 117 E HA -0.174 4.172 4.350 -0.006 0.000 0.193 117 E C 0.738 177.360 176.600 0.037 0.000 0.989 117 E CA 1.665 58.085 56.400 0.035 0.000 0.800 117 E CB -0.241 29.477 29.700 0.030 0.000 0.746 117 E HN 0.609 nan 8.360 nan 0.000 0.452 118 D N 0.451 120.870 120.400 0.032 0.000 2.117 118 D HA -0.078 4.559 4.640 -0.006 0.000 0.198 118 D C 2.121 178.442 176.300 0.035 0.000 0.982 118 D CA 0.853 54.870 54.000 0.029 0.000 0.828 118 D CB -0.186 40.626 40.800 0.021 0.000 0.967 118 D HN -0.024 nan 8.370 nan 0.000 0.464 119 S N 0.761 116.485 115.700 0.040 0.000 2.368 119 S HA -0.129 4.337 4.470 -0.006 0.000 0.225 119 S C 2.106 176.750 174.600 0.074 0.000 1.030 119 S CA 1.102 59.331 58.200 0.048 0.000 0.999 119 S CB -0.164 63.072 63.200 0.061 0.000 0.844 119 S HN 0.358 nan 8.310 nan 0.000 0.459 120 A N 1.425 124.293 122.820 0.080 0.000 1.835 120 A HA -0.071 4.245 4.320 -0.006 0.000 0.215 120 A C 2.350 179.999 177.584 0.108 0.000 1.199 120 A CA 1.752 53.852 52.037 0.104 0.000 0.615 120 A CB -1.204 17.844 19.000 0.081 0.000 0.838 120 A HN 0.314 nan 8.150 nan 0.000 0.444 121 V N 0.768 120.730 119.914 0.079 0.000 2.317 121 V HA -0.312 3.805 4.120 -0.006 0.000 0.251 121 V C 2.398 178.540 176.094 0.080 0.000 1.065 121 V CA 2.681 65.025 62.300 0.075 0.000 1.049 121 V CB -0.897 30.958 31.823 0.052 0.000 0.651 121 V HN 0.707 nan 8.190 nan 0.000 0.450 122 D N -0.378 120.061 120.400 0.064 0.000 2.103 122 D HA -0.144 4.493 4.640 -0.006 0.000 0.199 122 D C 2.212 178.553 176.300 0.069 0.000 0.978 122 D CA 1.411 55.439 54.000 0.046 0.000 0.829 122 D CB -0.056 40.754 40.800 0.017 0.000 0.981 122 D HN 0.530 nan 8.370 nan 0.000 0.464 123 E N -0.342 119.924 120.200 0.111 0.000 2.077 123 E HA -0.099 4.247 4.350 -0.006 0.000 0.193 123 E C 2.327 179.148 176.600 0.368 0.000 0.989 123 E CA 0.619 57.154 56.400 0.224 0.000 0.800 123 E CB -0.008 29.851 29.700 0.265 0.000 0.746 123 E HN 0.374 nan 8.360 nan 0.000 0.452 124 I N 0.614 121.370 120.570 0.309 0.000 2.226 124 I HA -0.279 3.887 4.170 -0.006 0.000 0.245 124 I C 2.272 178.597 176.117 0.347 0.000 1.100 124 I CA 0.803 62.331 61.300 0.379 0.000 1.374 124 I CB -0.175 37.970 38.000 0.242 0.000 1.057 124 I HN 0.032 nan 8.210 nan 0.000 0.413 125 S N 0.777 116.596 115.700 0.199 0.000 2.382 125 S HA -0.106 4.361 4.470 -0.006 0.000 0.228 125 S C 1.981 176.621 174.600 0.066 0.000 1.027 125 S CA 1.163 59.441 58.200 0.130 0.000 0.991 125 S CB -0.244 62.997 63.200 0.069 0.000 0.823 125 S HN 0.341 nan 8.310 nan 0.000 0.469 126 I N -0.499 120.069 120.570 -0.002 0.000 2.179 126 I HA -0.197 3.970 4.170 -0.006 0.000 0.242 126 I C 1.901 177.792 176.117 -0.376 0.000 1.088 126 I CA 1.394 62.544 61.300 -0.249 0.000 1.357 126 I CB -0.290 37.460 38.000 -0.417 0.000 1.051 126 I HN 0.395 nan 8.210 nan 0.000 0.409 127 W N -0.538 120.751 121.300 -0.019 0.000 2.863 127 W HA 0.075 4.735 4.660 -0.001 0.000 0.258 127 W C 0.480 176.742 176.519 -0.428 0.000 1.298 127 W CA -0.125 57.101 57.345 -0.199 0.000 1.451 127 W CB 0.047 29.371 29.460 -0.226 0.000 1.107 127 W HN -0.108 nan 8.180 nan 0.000 0.641 128 F N 1.074 121.193 119.950 0.281 0.000 2.564 128 F HA 0.284 4.806 4.527 -0.008 0.000 0.329 128 F C -1.471 174.401 175.800 0.119 0.000 1.458 128 F CA -2.411 55.709 58.000 0.201 0.000 1.117 128 F CB 0.474 39.581 39.000 0.178 0.000 1.383 128 F HN -0.279 nan 8.300 nan 0.000 0.571 129 P HA -0.248 nan 4.420 nan 0.000 0.217 129 P C 0.851 178.218 177.300 0.112 0.000 1.148 129 P CA 1.503 64.666 63.100 0.104 0.000 0.828 129 P CB 0.139 31.868 31.700 0.049 0.000 0.783 130 E N 1.610 121.893 120.200 0.139 0.000 2.506 130 E HA -0.019 4.327 4.350 -0.006 0.000 0.210 130 E C 0.291 176.962 176.600 0.118 0.000 1.325 130 E CA 0.199 56.667 56.400 0.114 0.000 1.273 130 E CB -1.632 28.139 29.700 0.118 0.000 1.276 130 E HN 0.307 nan 8.360 nan 0.000 0.442 131 T N 0.000 114.626 114.554 0.121 0.000 3.816 131 T HA 0.000 4.346 4.350 -0.006 0.000 0.228 131 T CA 0.000 62.163 62.100 0.105 0.000 1.349 131 T CB 0.000 68.914 68.868 0.077 0.000 0.612 131 T HN 0.000 nan 8.240 nan 0.000 0.658