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 3evw_1_A DATA FIRST_RESID -1 DATA SEQUENCE AGLQRTLVLI KPDAFERSLV AEIMGRIEKK NFKIVSMKFW SKAPRNLIEQ DATA SEQUENCE HYKEHSEQSY FNDNCDFMVS GPIISIVYEG TDAISKIRRL QGNILTPGTI DATA SEQUENCE RGDLANDIGE 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 0.000 177.593 177.584 0.015 0.000 1.274 -1 A CA 0.000 52.043 52.037 0.009 0.000 0.836 -1 A CB 0.000 19.003 19.000 0.005 0.000 0.831 0 G N 0.047 108.857 108.800 0.017 0.000 3.233 0 G HA2 0.433 4.388 3.960 -0.008 0.000 0.227 0 G HA3 0.433 4.388 3.960 -0.008 0.000 0.227 0 G C 0.121 175.045 174.900 0.040 0.000 1.175 0 G CA 0.007 45.124 45.100 0.028 0.000 0.781 0 G HN 0.311 nan 8.290 nan 0.000 0.542 1 L N 1.597 122.840 121.223 0.034 0.000 2.742 1 L HA 0.104 4.440 4.340 -0.008 0.000 0.275 1 L C 0.628 177.533 176.870 0.057 0.000 1.141 1 L CA 0.714 55.581 54.840 0.044 0.000 0.987 1 L CB -0.121 41.957 42.059 0.031 0.000 1.319 1 L HN 0.283 nan 8.230 nan 0.000 0.478 2 Q N 3.620 123.469 119.800 0.082 0.000 2.240 2 Q HA 0.673 5.008 4.340 -0.008 0.000 0.260 2 Q C -0.528 175.531 176.000 0.098 0.000 1.018 2 Q CA -0.995 54.857 55.803 0.082 0.000 0.898 2 Q CB 2.087 30.875 28.738 0.083 0.000 1.301 2 Q HN 0.448 nan 8.270 nan 0.000 0.469 3 R N -0.031 120.518 120.500 0.082 0.000 2.686 3 R HA 0.589 4.924 4.340 -0.008 0.000 0.286 3 R C -0.972 175.378 176.300 0.084 0.000 0.969 3 R CA -0.444 55.707 56.100 0.084 0.000 0.898 3 R CB 2.308 32.639 30.300 0.052 0.000 1.183 3 R HN 0.487 nan 8.270 nan 0.000 0.456 4 T N 1.561 116.174 114.554 0.099 0.000 2.883 4 T HA 0.501 4.846 4.350 -0.008 0.000 0.296 4 T C -1.670 173.109 174.700 0.131 0.000 1.117 4 T CA -0.700 61.458 62.100 0.095 0.000 1.006 4 T CB 1.417 70.312 68.868 0.045 0.000 1.191 4 T HN 0.364 nan 8.240 nan 0.000 0.508 5 L N 4.053 125.373 121.223 0.161 0.000 2.287 5 L HA 0.790 5.125 4.340 -0.008 0.000 0.287 5 L C -1.146 175.846 176.870 0.203 0.000 1.022 5 L CA -0.364 54.602 54.840 0.211 0.000 0.814 5 L CB 1.099 43.347 42.059 0.315 0.000 1.217 5 L HN 0.448 nan 8.230 nan 0.000 0.420 6 V N 6.389 126.408 119.914 0.176 0.000 2.435 6 V HA 0.426 4.541 4.120 -0.008 0.000 0.290 6 V C -0.047 176.073 176.094 0.044 0.000 1.030 6 V CA -0.575 61.817 62.300 0.153 0.000 0.881 6 V CB 1.716 33.690 31.823 0.252 0.000 0.983 6 V HN 0.591 nan 8.190 nan 0.000 0.445 7 L N 5.451 126.685 121.223 0.019 0.000 2.287 7 L HA 0.515 4.850 4.340 -0.008 0.000 0.287 7 L C -0.548 176.309 176.870 -0.022 0.000 1.022 7 L CA -0.662 54.083 54.840 -0.159 0.000 0.814 7 L CB 1.549 43.385 42.059 -0.372 0.000 1.217 7 L HN 0.407 nan 8.230 nan 0.000 0.420 8 I N 3.947 124.526 120.570 0.014 0.000 2.379 8 I HA 0.174 4.339 4.170 -0.008 0.000 0.290 8 I C 0.625 176.815 176.117 0.121 0.000 1.063 8 I CA -0.133 61.206 61.300 0.065 0.000 1.351 8 I CB 0.513 38.547 38.000 0.058 0.000 1.410 8 I HN 0.590 nan 8.210 nan 0.000 0.505 9 K N 7.845 128.302 120.400 0.095 0.000 2.120 9 K HA 0.250 4.565 4.320 -0.008 0.000 0.245 9 K C -1.529 175.177 176.600 0.177 0.000 1.024 9 K CA -1.288 55.033 56.287 0.056 0.000 0.906 9 K CB 0.321 32.875 32.500 0.091 0.000 1.051 9 K HN 0.203 nan 8.250 nan 0.000 0.491 10 P HA -0.140 nan 4.420 nan 0.000 0.225 10 P C 0.363 177.861 177.300 0.331 0.000 1.156 10 P CA 1.059 64.243 63.100 0.141 0.000 0.787 10 P CB 0.077 31.677 31.700 -0.168 0.000 0.802 11 D N -0.006 120.652 120.400 0.429 0.000 2.263 11 D HA -0.124 4.511 4.640 -0.008 0.000 0.208 11 D C 1.680 178.107 176.300 0.210 0.000 0.971 11 D CA 1.190 55.398 54.000 0.348 0.000 0.867 11 D CB -0.916 40.075 40.800 0.318 0.000 0.929 11 D HN 0.095 nan 8.370 nan 0.000 0.492 12 A N 0.217 123.146 122.820 0.181 0.000 1.902 12 A HA -0.054 4.262 4.320 -0.008 0.000 0.217 12 A C 2.007 179.554 177.584 -0.062 0.000 1.181 12 A CA 0.955 52.994 52.037 0.002 0.000 0.623 12 A CB -0.977 17.949 19.000 -0.123 0.000 0.818 12 A HN 0.205 nan 8.150 nan 0.000 0.443 13 F N -0.254 119.743 119.950 0.079 0.000 2.163 13 F HA -0.037 4.493 4.527 0.006 0.000 0.297 13 F C 2.326 178.167 175.800 0.068 0.000 1.094 13 F CA 1.420 59.467 58.000 0.078 0.000 1.290 13 F CB -0.484 38.576 39.000 0.100 0.000 1.017 13 F HN 0.292 nan 8.300 nan 0.000 0.483 14 E N 1.059 121.421 120.200 0.271 0.000 2.130 14 E HA -0.203 4.142 4.350 -0.008 0.000 0.196 14 E C 1.571 178.237 176.600 0.111 0.000 0.998 14 E CA 1.548 58.051 56.400 0.171 0.000 0.806 14 E CB -0.140 29.657 29.700 0.163 0.000 0.738 14 E HN 0.293 nan 8.360 nan 0.000 0.459 15 R N -0.550 120.003 120.500 0.089 0.000 2.427 15 R HA 0.282 4.617 4.340 -0.008 0.000 0.262 15 R C -0.158 176.156 176.300 0.022 0.000 0.943 15 R CA 0.552 56.681 56.100 0.047 0.000 1.081 15 R CB 0.361 30.683 30.300 0.036 0.000 1.166 15 R HN -0.058 nan 8.270 nan 0.000 0.534 16 S N 0.893 116.607 115.700 0.022 0.000 3.550 16 S HA -0.145 4.321 4.470 -0.008 0.000 0.372 16 S C 0.463 175.035 174.600 -0.046 0.000 0.966 16 S CA 0.481 58.674 58.200 -0.012 0.000 1.229 16 S CB -1.075 62.130 63.200 0.008 0.000 0.917 16 S HN 0.435 nan 8.310 nan 0.000 0.496 17 L N -0.609 120.567 121.223 -0.079 0.000 2.808 17 L HA 0.149 4.484 4.340 -0.008 0.000 0.246 17 L C 1.864 178.660 176.870 -0.123 0.000 1.153 17 L CA -0.050 54.744 54.840 -0.076 0.000 0.956 17 L CB 0.255 42.285 42.059 -0.047 0.000 1.270 17 L HN 0.338 nan 8.230 nan 0.000 0.528 18 V N 0.748 120.533 119.914 -0.216 0.000 2.231 18 V HA -0.356 3.760 4.120 -0.008 0.000 0.248 18 V C 2.744 178.756 176.094 -0.137 0.000 1.054 18 V CA 2.328 64.460 62.300 -0.281 0.000 1.015 18 V CB -0.779 30.753 31.823 -0.485 0.000 0.638 18 V HN 0.556 nan 8.190 nan 0.000 0.444 19 A N -0.160 122.602 122.820 -0.098 0.000 1.933 19 A HA -0.254 4.061 4.320 -0.008 0.000 0.218 19 A C 2.186 179.750 177.584 -0.033 0.000 1.175 19 A CA 2.009 54.018 52.037 -0.048 0.000 0.628 19 A CB -0.534 18.444 19.000 -0.035 0.000 0.814 19 A HN 0.638 nan 8.150 nan 0.000 0.444 20 E N 0.444 120.619 120.200 -0.042 0.000 2.058 20 E HA -0.185 4.161 4.350 -0.008 0.000 0.194 20 E C 1.656 178.237 176.600 -0.030 0.000 0.997 20 E CA 1.793 58.175 56.400 -0.031 0.000 0.801 20 E CB -0.422 29.259 29.700 -0.032 0.000 0.746 20 E HN 0.632 nan 8.360 nan 0.000 0.450 21 I N -0.050 120.496 120.570 -0.041 0.000 2.179 21 I HA -0.286 3.879 4.170 -0.008 0.000 0.242 21 I C 2.566 178.669 176.117 -0.024 0.000 1.088 21 I CA 1.421 62.699 61.300 -0.036 0.000 1.357 21 I CB -0.277 37.699 38.000 -0.041 0.000 1.051 21 I HN 0.226 nan 8.210 nan 0.000 0.409 22 M N 0.103 119.705 119.600 0.004 0.000 2.159 22 M HA -0.104 4.371 4.480 -0.008 0.000 0.263 22 M C 2.371 178.693 176.300 0.037 0.000 1.063 22 M CA 1.862 57.200 55.300 0.063 0.000 1.110 22 M CB -0.874 31.786 32.600 0.100 0.000 1.374 22 M HN 0.378 nan 8.290 nan 0.000 0.411 23 G N 0.282 109.091 108.800 0.015 0.000 2.422 23 G HA2 -0.198 3.757 3.960 -0.008 0.000 0.218 23 G HA3 -0.198 3.757 3.960 -0.008 0.000 0.218 23 G C 1.670 176.572 174.900 0.003 0.000 1.146 23 G CA 0.622 45.730 45.100 0.014 0.000 0.769 23 G HN 0.374 nan 8.290 nan 0.000 0.547 24 R N -0.306 120.184 120.500 -0.017 0.000 2.075 24 R HA 0.108 4.444 4.340 -0.008 0.000 0.232 24 R C 2.540 178.821 176.300 -0.032 0.000 1.126 24 R CA 0.946 57.032 56.100 -0.024 0.000 0.963 24 R CB -0.297 29.980 30.300 -0.037 0.000 0.858 24 R HN 0.385 nan 8.270 nan 0.000 0.435 25 I N 0.303 120.818 120.570 -0.092 0.000 2.315 25 I HA -0.233 3.932 4.170 -0.008 0.000 0.248 25 I C 2.468 178.584 176.117 -0.002 0.000 1.117 25 I CA 1.194 62.385 61.300 -0.182 0.000 1.404 25 I CB -0.203 37.460 38.000 -0.562 0.000 1.071 25 I HN 0.265 nan 8.210 nan 0.000 0.419 26 E N 1.106 121.324 120.200 0.032 0.000 2.072 26 E HA -0.222 4.124 4.350 -0.008 0.000 0.191 26 E C 1.984 178.622 176.600 0.063 0.000 0.985 26 E CA 0.959 57.412 56.400 0.087 0.000 0.801 26 E CB 0.221 29.973 29.700 0.086 0.000 0.750 26 E HN 0.171 nan 8.360 nan 0.000 0.452 27 K N 0.707 121.132 120.400 0.041 0.000 2.280 27 K HA -0.133 4.182 4.320 -0.008 0.000 0.202 27 K C 1.749 178.366 176.600 0.029 0.000 1.047 27 K CA 0.854 57.157 56.287 0.026 0.000 0.942 27 K CB -0.113 32.396 32.500 0.016 0.000 0.739 27 K HN 0.060 nan 8.250 nan 0.000 0.457 28 K N 0.725 121.172 120.400 0.079 0.000 2.458 28 K HA 0.028 4.344 4.320 -0.008 0.000 0.194 28 K C -0.102 176.439 176.600 -0.099 0.000 1.024 28 K CA 0.135 56.476 56.287 0.091 0.000 1.108 28 K CB -0.024 32.645 32.500 0.282 0.000 0.846 28 K HN 0.160 nan 8.250 nan 0.000 0.518 29 N N -0.532 118.115 118.700 -0.088 0.000 2.926 29 N HA -0.156 4.580 4.740 -0.008 0.000 0.249 29 N C -1.252 174.047 175.510 -0.352 0.000 1.100 29 N CA -0.112 52.812 53.050 -0.209 0.000 0.777 29 N CB -0.921 37.412 38.487 -0.256 0.000 1.112 29 N HN 0.014 nan 8.380 nan 0.000 0.552 30 F N 1.298 121.242 119.950 -0.010 0.000 2.379 30 F HA 0.462 4.982 4.527 -0.011 0.000 0.332 30 F C 0.878 176.769 175.800 0.151 0.000 1.096 30 F CA -0.150 57.872 58.000 0.036 0.000 1.105 30 F CB 0.878 39.836 39.000 -0.070 0.000 1.189 30 F HN -0.259 nan 8.300 nan 0.000 0.515 31 K N 3.390 123.997 120.400 0.344 0.000 2.182 31 K HA 0.475 4.790 4.320 -0.008 0.000 0.262 31 K C -0.588 176.145 176.600 0.222 0.000 0.957 31 K CA -0.563 55.863 56.287 0.232 0.000 0.842 31 K CB 2.157 34.722 32.500 0.109 0.000 1.099 31 K HN 0.551 nan 8.250 nan 0.000 0.438 32 I N 2.406 123.024 120.570 0.081 0.000 2.517 32 I HA -0.062 4.104 4.170 -0.008 0.000 0.285 32 I C 1.400 177.458 176.117 -0.099 0.000 1.106 32 I CA -0.089 61.123 61.300 -0.146 0.000 1.402 32 I CB 0.612 38.518 38.000 -0.156 0.000 1.399 32 I HN 0.285 nan 8.210 nan 0.000 0.535 33 V N 4.337 124.161 119.914 -0.150 0.000 2.672 33 V HA 0.084 4.199 4.120 -0.008 0.000 0.242 33 V C 0.612 176.594 176.094 -0.186 0.000 1.059 33 V CA 0.987 63.211 62.300 -0.127 0.000 1.081 33 V CB 0.374 32.133 31.823 -0.107 0.000 0.752 33 V HN 0.819 nan 8.190 nan 0.000 0.472 34 S N -0.648 114.876 115.700 -0.294 0.000 2.607 34 S HA 0.787 5.252 4.470 -0.008 0.000 0.273 34 S C -0.824 173.679 174.600 -0.163 0.000 1.148 34 S CA -0.456 57.565 58.200 -0.299 0.000 0.833 34 S CB 2.774 65.576 63.200 -0.662 0.000 1.130 34 S HN 0.213 nan 8.310 nan 0.000 0.470 35 M N 1.357 121.025 119.600 0.114 0.000 2.365 35 M HA 0.493 4.968 4.480 -0.008 0.000 0.287 35 M C -2.415 174.062 176.300 0.296 0.000 1.154 35 M CA -0.230 55.209 55.300 0.232 0.000 0.941 35 M CB 1.943 34.586 32.600 0.071 0.000 1.704 35 M HN 0.650 nan 8.290 nan 0.000 0.479 36 K N 3.332 123.883 120.400 0.252 0.000 2.541 36 K HA 0.399 4.715 4.320 -0.008 0.000 0.250 36 K C -1.803 174.754 176.600 -0.071 0.000 0.950 36 K CA -0.528 55.730 56.287 -0.047 0.000 0.805 36 K CB 2.122 34.437 32.500 -0.308 0.000 1.166 36 K HN 0.567 nan 8.250 nan 0.000 0.430 37 F N 3.412 123.220 119.950 -0.237 0.000 2.424 37 F HA 0.337 4.859 4.527 -0.008 0.000 0.356 37 F C -1.124 174.476 175.800 -0.334 0.000 1.110 37 F CA -0.545 57.368 58.000 -0.146 0.000 1.161 37 F CB 0.438 39.400 39.000 -0.063 0.000 1.115 37 F HN 0.422 nan 8.300 nan 0.000 0.507 38 W N 5.643 126.476 121.300 -0.778 0.000 2.361 38 W HA 0.352 5.005 4.660 -0.011 0.000 0.314 38 W C 1.079 176.931 176.519 -1.112 0.000 1.041 38 W CA -0.604 56.318 57.345 -0.705 0.000 1.241 38 W CB 1.366 30.614 29.460 -0.353 0.000 1.279 38 W HN 0.613 nan 8.180 nan 0.000 0.436 39 S N 1.264 116.531 115.700 -0.722 0.000 2.402 39 S HA -0.061 4.404 4.470 -0.008 0.000 0.229 39 S C 0.535 174.963 174.600 -0.288 0.000 1.021 39 S CA 0.700 58.587 58.200 -0.520 0.000 0.974 39 S CB 0.145 63.242 63.200 -0.171 0.000 0.800 39 S HN 0.477 nan 8.310 nan 0.000 0.484 40 K N 0.553 120.856 120.400 -0.162 0.000 2.581 40 K HA 0.604 4.919 4.320 -0.008 0.000 0.249 40 K C -1.400 175.176 176.600 -0.040 0.000 0.966 40 K CA -0.500 55.719 56.287 -0.112 0.000 0.811 40 K CB 1.842 34.294 32.500 -0.080 0.000 1.223 40 K HN 0.202 nan 8.250 nan 0.000 0.438 41 A N 4.610 127.369 122.820 -0.102 0.000 2.388 41 A HA 0.438 4.753 4.320 -0.008 0.000 0.257 41 A C -2.343 175.152 177.584 -0.148 0.000 1.095 41 A CA -1.270 50.669 52.037 -0.163 0.000 0.791 41 A CB -0.185 18.652 19.000 -0.272 0.000 1.029 41 A HN 0.490 nan 8.150 nan 0.000 0.489 42 P HA 0.087 nan 4.420 nan 0.000 0.262 42 P C 0.779 177.981 177.300 -0.163 0.000 1.199 42 P CA -0.108 62.912 63.100 -0.133 0.000 0.763 42 P CB 0.412 32.031 31.700 -0.136 0.000 0.790 43 R N 3.797 124.231 120.500 -0.110 0.000 2.211 43 R HA -0.227 4.108 4.340 -0.008 0.000 0.240 43 R C 1.811 178.050 176.300 -0.101 0.000 1.144 43 R CA 1.271 57.312 56.100 -0.099 0.000 0.992 43 R CB -0.258 30.004 30.300 -0.064 0.000 0.869 43 R HN 0.573 nan 8.270 nan 0.000 0.462 44 N N 0.363 118.994 118.700 -0.113 0.000 2.058 44 N HA -0.190 4.545 4.740 -0.008 0.000 0.191 44 N C 1.663 177.058 175.510 -0.192 0.000 1.037 44 N CA 1.223 54.203 53.050 -0.117 0.000 0.848 44 N CB 0.023 38.443 38.487 -0.112 0.000 1.021 44 N HN 0.071 nan 8.380 nan 0.000 0.422 45 L N 1.385 122.408 121.223 -0.332 0.000 2.131 45 L HA -0.114 4.222 4.340 -0.008 0.000 0.210 45 L C 2.243 178.817 176.870 -0.493 0.000 1.092 45 L CA 0.792 55.279 54.840 -0.587 0.000 0.759 45 L CB -0.506 40.947 42.059 -1.011 0.000 0.903 45 L HN 0.298 nan 8.230 nan 0.000 0.435 46 I N -0.503 119.901 120.570 -0.276 0.000 2.226 46 I HA -0.242 3.923 4.170 -0.008 0.000 0.245 46 I C 2.441 178.592 176.117 0.056 0.000 1.100 46 I CA 1.319 62.580 61.300 -0.065 0.000 1.374 46 I CB -1.010 36.960 38.000 -0.050 0.000 1.057 46 I HN 0.402 nan 8.210 nan 0.000 0.413 47 E N -0.015 120.200 120.200 0.026 0.000 2.152 47 E HA -0.201 4.144 4.350 -0.008 0.000 0.192 47 E C 2.171 178.893 176.600 0.203 0.000 0.983 47 E CA 0.689 57.204 56.400 0.193 0.000 0.818 47 E CB 0.007 29.827 29.700 0.200 0.000 0.758 47 E HN 0.553 nan 8.360 nan 0.000 0.467 48 Q N -0.288 119.528 119.800 0.027 0.000 2.016 48 Q HA -0.214 4.121 4.340 -0.008 0.000 0.200 48 Q C 2.105 178.099 176.000 -0.010 0.000 0.978 48 Q CA 1.595 57.383 55.803 -0.025 0.000 0.833 48 Q CB -0.245 28.402 28.738 -0.151 0.000 0.895 48 Q HN 0.385 nan 8.270 nan 0.000 0.427 49 H N -0.784 118.183 119.070 -0.172 0.000 2.390 49 H HA -0.179 4.372 4.556 -0.007 0.000 0.298 49 H C 0.549 175.770 175.328 -0.180 0.000 1.106 49 H CA 1.663 57.589 56.048 -0.204 0.000 1.297 49 H CB 0.051 29.684 29.762 -0.213 0.000 1.375 49 H HN 0.273 nan 8.280 nan 0.000 0.509 50 Y N 0.686 121.114 120.300 0.214 0.000 2.658 50 Y HA 0.081 4.625 4.550 -0.010 0.000 0.276 50 Y C 1.826 178.003 175.900 0.462 0.000 1.167 50 Y CA -0.312 57.987 58.100 0.332 0.000 1.230 50 Y CB 0.299 38.908 38.460 0.249 0.000 1.144 50 Y HN 0.317 nan 8.280 nan 0.000 0.529 51 K N 0.149 120.763 120.400 0.357 0.000 2.089 51 K HA -0.285 4.030 4.320 -0.008 0.000 0.210 51 K C 1.008 177.693 176.600 0.142 0.000 1.048 51 K CA 2.312 58.725 56.287 0.210 0.000 0.926 51 K CB -0.389 32.157 32.500 0.077 0.000 0.714 51 K HN 0.346 nan 8.250 nan 0.000 0.448 52 E N 0.137 120.426 120.200 0.147 0.000 2.396 52 E HA -0.132 4.214 4.350 -0.008 0.000 0.200 52 E C 1.254 177.793 176.600 -0.103 0.000 1.023 52 E CA 0.833 57.226 56.400 -0.012 0.000 0.857 52 E CB -0.045 29.608 29.700 -0.078 0.000 0.775 52 E HN 0.533 nan 8.360 nan 0.000 0.525 53 H N -1.360 117.816 119.070 0.177 0.000 2.652 53 H HA 0.130 4.682 4.556 -0.007 0.000 0.274 53 H C 1.905 177.165 175.328 -0.113 0.000 1.021 53 H CA 0.681 56.825 56.048 0.161 0.000 1.187 53 H CB 0.628 30.643 29.762 0.423 0.000 1.505 53 H HN 0.158 nan 8.280 nan 0.000 0.530 54 S N 1.006 116.494 115.700 -0.352 0.000 2.440 54 S HA -0.185 4.280 4.470 -0.008 0.000 0.240 54 S C 1.439 175.595 174.600 -0.740 0.000 1.014 54 S CA 1.352 58.849 58.200 -1.172 0.000 0.980 54 S CB -0.080 62.694 63.200 -0.710 0.000 0.775 54 S HN 0.247 nan 8.310 nan 0.000 0.499 55 E N 0.705 120.684 120.200 -0.368 0.000 2.465 55 E HA 0.260 4.605 4.350 -0.008 0.000 0.195 55 E C -0.090 176.391 176.600 -0.198 0.000 1.028 55 E CA -0.092 56.164 56.400 -0.240 0.000 0.899 55 E CB 0.229 29.831 29.700 -0.164 0.000 1.032 55 E HN 0.463 nan 8.360 nan 0.000 0.468 56 Q N -0.486 119.164 119.800 -0.250 0.000 2.227 56 Q HA 0.180 4.516 4.340 -0.008 0.000 0.245 56 Q C 1.200 177.022 176.000 -0.297 0.000 0.926 56 Q CA -0.059 55.528 55.803 -0.361 0.000 0.895 56 Q CB 1.567 29.802 28.738 -0.838 0.000 1.230 56 Q HN 0.174 nan 8.270 nan 0.000 0.450 57 S N 0.697 116.270 115.700 -0.211 0.000 2.419 57 S HA -0.206 4.259 4.470 -0.008 0.000 0.235 57 S C 1.499 176.098 174.600 -0.001 0.000 1.019 57 S CA 1.704 59.871 58.200 -0.055 0.000 0.982 57 S CB -0.557 62.660 63.200 0.028 0.000 0.789 57 S HN 0.706 nan 8.310 nan 0.000 0.490 58 Y N -1.014 119.338 120.300 0.085 0.000 2.511 58 Y HA 0.438 4.985 4.550 -0.006 0.000 0.279 58 Y C 1.753 177.678 175.900 0.043 0.000 1.157 58 Y CA -1.152 56.973 58.100 0.042 0.000 1.300 58 Y CB -0.901 37.562 38.460 0.005 0.000 1.052 58 Y HN 0.173 nan 8.280 nan 0.000 0.529 59 F N 2.320 122.150 119.950 -0.201 0.000 2.115 59 F HA -0.292 4.231 4.527 -0.007 0.000 0.300 59 F C 1.798 177.587 175.800 -0.019 0.000 1.092 59 F CA 2.160 60.093 58.000 -0.111 0.000 1.245 59 F CB -0.156 38.763 39.000 -0.135 0.000 0.995 59 F HN 0.096 nan 8.300 nan 0.000 0.481 60 N N 0.047 118.767 118.700 0.034 0.000 2.305 60 N HA -0.117 4.619 4.740 -0.008 0.000 0.179 60 N C 1.382 176.862 175.510 -0.049 0.000 1.019 60 N CA 1.202 54.230 53.050 -0.036 0.000 0.869 60 N CB -0.525 38.007 38.487 0.075 0.000 1.000 60 N HN 0.288 nan 8.380 nan 0.000 0.431 61 D N 1.190 121.593 120.400 0.006 0.000 2.116 61 D HA -0.178 4.458 4.640 -0.008 0.000 0.193 61 D C 1.564 177.876 176.300 0.021 0.000 0.998 61 D CA 0.850 54.862 54.000 0.020 0.000 0.836 61 D CB -0.533 40.290 40.800 0.038 0.000 0.951 61 D HN 0.359 nan 8.370 nan 0.000 0.449 62 N N 0.129 118.818 118.700 -0.018 0.000 2.120 62 N HA -0.130 4.606 4.740 -0.008 0.000 0.188 62 N C 1.725 177.184 175.510 -0.084 0.000 1.024 62 N CA 1.076 54.107 53.050 -0.031 0.000 0.852 62 N CB -0.030 38.355 38.487 -0.171 0.000 1.003 62 N HN 0.159 nan 8.380 nan 0.000 0.424 63 C N 0.943 120.105 119.300 -0.230 0.000 2.446 63 C HA -0.037 4.418 4.460 -0.008 0.000 0.277 63 C C 2.235 177.161 174.990 -0.107 0.000 1.275 63 C CA 0.158 59.046 59.018 -0.216 0.000 1.727 63 C CB -1.032 26.508 27.740 -0.334 0.000 2.010 63 C HN 0.494 nan 8.230 nan 0.000 0.486 64 D N 0.260 120.627 120.400 -0.055 0.000 2.116 64 D HA -0.186 4.450 4.640 -0.008 0.000 0.193 64 D C 1.732 178.055 176.300 0.038 0.000 0.998 64 D CA 1.465 55.463 54.000 -0.004 0.000 0.836 64 D CB -0.573 40.241 40.800 0.024 0.000 0.951 64 D HN 0.613 nan 8.370 nan 0.000 0.449 65 F N 0.725 120.636 119.950 -0.066 0.000 2.113 65 F HA -0.158 4.362 4.527 -0.012 0.000 0.297 65 F C 2.190 177.965 175.800 -0.042 0.000 1.103 65 F CA 0.930 58.902 58.000 -0.048 0.000 1.248 65 F CB -0.028 38.942 39.000 -0.051 0.000 0.999 65 F HN -0.202 nan 8.300 nan 0.000 0.475 66 M N 0.983 120.326 119.600 -0.427 0.000 2.539 66 M HA -0.052 4.423 4.480 -0.008 0.000 0.261 66 M C 1.748 177.852 176.300 -0.327 0.000 1.069 66 M CA 1.039 56.042 55.300 -0.495 0.000 1.081 66 M CB -1.071 31.393 32.600 -0.227 0.000 1.412 66 M HN 0.348 nan 8.290 nan 0.000 0.482 67 V N -3.242 116.539 119.914 -0.222 0.000 3.528 67 V HA 0.148 4.263 4.120 -0.008 0.000 0.294 67 V C 1.699 177.718 176.094 -0.124 0.000 1.404 67 V CA 0.626 62.832 62.300 -0.157 0.000 1.065 67 V CB -0.692 31.068 31.823 -0.106 0.000 0.904 67 V HN 0.352 nan 8.190 nan 0.000 0.435 68 S N 0.282 115.909 115.700 -0.122 0.000 2.489 68 S HA 0.482 4.947 4.470 -0.008 0.000 0.228 68 S C 1.026 175.594 174.600 -0.053 0.000 0.995 68 S CA 0.654 58.831 58.200 -0.038 0.000 0.934 68 S CB 0.031 63.274 63.200 0.070 0.000 0.771 68 S HN 1.164 nan 8.310 nan 0.000 0.522 69 G N 0.641 109.366 108.800 -0.126 0.000 2.706 69 G HA2 0.583 4.538 3.960 -0.008 0.000 0.307 69 G HA3 0.583 4.538 3.960 -0.008 0.000 0.307 69 G C -3.540 171.194 174.900 -0.278 0.000 1.307 69 G CA -1.383 43.631 45.100 -0.143 0.000 0.790 69 G HN 0.020 nan 8.290 nan 0.000 0.503 70 P HA 0.453 nan 4.420 nan 0.000 0.272 70 P C -0.328 176.581 177.300 -0.652 0.000 1.230 70 P CA -0.135 62.506 63.100 -0.764 0.000 0.788 70 P CB 0.863 31.803 31.700 -1.266 0.000 0.949 71 I N -2.013 118.310 120.570 -0.412 0.000 2.969 71 I HA 0.622 4.787 4.170 -0.008 0.000 0.307 71 I C -1.349 174.855 176.117 0.144 0.000 1.149 71 I CA -1.346 59.926 61.300 -0.048 0.000 1.008 71 I CB 2.295 40.176 38.000 -0.198 0.000 1.232 71 I HN 0.093 nan 8.210 nan 0.000 0.435 72 I N 3.440 124.187 120.570 0.296 0.000 2.436 72 I HA 0.356 4.521 4.170 -0.008 0.000 0.289 72 I C -0.135 176.025 176.117 0.072 0.000 1.010 72 I CA -0.485 60.996 61.300 0.302 0.000 1.098 72 I CB 2.293 40.522 38.000 0.380 0.000 1.266 72 I HN 0.761 nan 8.210 nan 0.000 0.434 73 S N 7.166 122.911 115.700 0.075 0.000 2.462 73 S HA 0.805 5.270 4.470 -0.008 0.000 0.294 73 S C -0.676 174.047 174.600 0.205 0.000 1.144 73 S CA -0.635 57.517 58.200 -0.080 0.000 1.088 73 S CB 1.182 64.196 63.200 -0.310 0.000 1.009 73 S HN 0.448 nan 8.310 nan 0.000 0.484 74 I N 2.260 122.897 120.570 0.112 0.000 2.533 74 I HA 0.346 4.511 4.170 -0.008 0.000 0.290 74 I C -0.969 175.090 176.117 -0.097 0.000 1.056 74 I CA -1.225 60.053 61.300 -0.037 0.000 1.057 74 I CB 2.320 40.130 38.000 -0.316 0.000 1.240 74 I HN 0.386 nan 8.210 nan 0.000 0.423 75 V N 6.232 126.005 119.914 -0.235 0.000 2.385 75 V HA 0.260 4.375 4.120 -0.008 0.000 0.269 75 V C -0.581 175.378 176.094 -0.225 0.000 1.043 75 V CA -0.316 61.867 62.300 -0.196 0.000 0.906 75 V CB 0.119 31.749 31.823 -0.321 0.000 0.995 75 V HN 0.435 nan 8.190 nan 0.000 0.467 76 Y N 3.132 123.432 120.300 0.000 0.000 2.361 76 Y HA 0.541 5.085 4.550 -0.009 0.000 0.332 76 Y C 0.467 176.410 175.900 0.073 0.000 1.101 76 Y CA -0.327 57.794 58.100 0.036 0.000 1.137 76 Y CB 1.625 40.087 38.460 0.004 0.000 1.207 76 Y HN 0.664 nan 8.280 nan 0.000 0.463 77 E N 1.718 122.098 120.200 0.299 0.000 2.293 77 E HA 0.745 5.090 4.350 -0.008 0.000 0.270 77 E C -0.918 175.844 176.600 0.270 0.000 0.879 77 E CA -0.768 55.767 56.400 0.225 0.000 0.756 77 E CB 2.103 31.870 29.700 0.111 0.000 1.208 77 E HN 0.844 nan 8.360 nan 0.000 0.428 78 G N 1.251 110.186 108.800 0.224 0.000 2.328 78 G HA2 0.106 4.061 3.960 -0.008 0.000 0.299 78 G HA3 0.106 4.061 3.960 -0.008 0.000 0.299 78 G C -0.994 173.965 174.900 0.100 0.000 1.435 78 G CA -0.705 44.449 45.100 0.091 0.000 0.865 78 G HN 0.417 nan 8.290 nan 0.000 0.601 79 T N 1.003 115.545 114.554 -0.020 0.000 2.800 79 T HA 0.296 4.641 4.350 -0.008 0.000 0.283 79 T C 0.747 175.516 174.700 0.116 0.000 0.999 79 T CA 2.151 64.263 62.100 0.020 0.000 1.176 79 T CB 0.257 69.105 68.868 -0.035 0.000 0.973 79 T HN 1.328 nan 8.240 nan 0.000 0.519 80 D N 1.506 121.977 120.400 0.119 0.000 2.800 80 D HA -0.232 4.403 4.640 -0.008 0.000 0.232 80 D C 1.097 177.514 176.300 0.195 0.000 1.137 80 D CA 0.852 54.928 54.000 0.127 0.000 0.718 80 D CB -1.060 39.800 40.800 0.099 0.000 1.084 80 D HN 0.672 nan 8.370 nan 0.000 0.432 81 A N -0.296 122.666 122.820 0.237 0.000 1.902 81 A HA -0.100 4.215 4.320 -0.008 0.000 0.217 81 A C 2.372 179.939 177.584 -0.029 0.000 1.181 81 A CA 1.519 53.693 52.037 0.228 0.000 0.623 81 A CB -0.416 18.734 19.000 0.249 0.000 0.818 81 A HN 0.530 nan 8.150 nan 0.000 0.443 82 I N -0.704 119.873 120.570 0.012 0.000 2.099 82 I HA -0.254 3.911 4.170 -0.008 0.000 0.239 82 I C 2.910 178.997 176.117 -0.050 0.000 1.066 82 I CA 1.730 63.016 61.300 -0.024 0.000 1.324 82 I CB -0.379 37.628 38.000 0.012 0.000 1.037 82 I HN 0.439 nan 8.210 nan 0.000 0.401 83 S N 0.702 116.394 115.700 -0.013 0.000 2.356 83 S HA -0.191 4.274 4.470 -0.008 0.000 0.223 83 S C 2.165 176.745 174.600 -0.034 0.000 1.032 83 S CA 1.313 59.505 58.200 -0.013 0.000 1.005 83 S CB -0.119 63.089 63.200 0.014 0.000 0.867 83 S HN 0.216 nan 8.310 nan 0.000 0.449 84 K N 0.860 121.251 120.400 -0.015 0.000 2.057 84 K HA 0.019 4.334 4.320 -0.008 0.000 0.207 84 K C 2.111 178.605 176.600 -0.177 0.000 1.049 84 K CA 1.402 57.681 56.287 -0.012 0.000 0.931 84 K CB -0.718 31.905 32.500 0.205 0.000 0.714 84 K HN 0.509 nan 8.250 nan 0.000 0.440 85 I N 0.644 120.999 120.570 -0.359 0.000 2.439 85 I HA -0.170 3.996 4.170 -0.008 0.000 0.251 85 I C 2.637 178.612 176.117 -0.237 0.000 1.139 85 I CA 0.552 61.593 61.300 -0.433 0.000 1.438 85 I CB -0.113 37.544 38.000 -0.573 0.000 1.085 85 I HN 0.078 nan 8.210 nan 0.000 0.427 86 R N 1.163 121.564 120.500 -0.165 0.000 2.096 86 R HA -0.125 4.210 4.340 -0.008 0.000 0.235 86 R C 2.318 178.567 176.300 -0.085 0.000 1.127 86 R CA 1.511 57.543 56.100 -0.113 0.000 0.968 86 R CB -0.286 29.968 30.300 -0.077 0.000 0.861 86 R HN 0.325 nan 8.270 nan 0.000 0.440 87 R N -0.215 120.241 120.500 -0.074 0.000 2.115 87 R HA -0.067 4.268 4.340 -0.008 0.000 0.226 87 R C 2.134 178.400 176.300 -0.056 0.000 1.100 87 R CA 0.628 56.700 56.100 -0.048 0.000 0.980 87 R CB -0.229 30.055 30.300 -0.028 0.000 0.875 87 R HN 0.038 nan 8.270 nan 0.000 0.445 88 L N 1.168 122.338 121.223 -0.089 0.000 2.141 88 L HA -0.151 4.184 4.340 -0.008 0.000 0.209 88 L C 2.440 179.260 176.870 -0.083 0.000 1.094 88 L CA 1.688 56.474 54.840 -0.091 0.000 0.763 88 L CB -0.618 41.352 42.059 -0.149 0.000 0.908 88 L HN 0.228 nan 8.230 nan 0.000 0.437 89 Q N -0.570 119.174 119.800 -0.093 0.000 2.046 89 Q HA -0.000 4.335 4.340 -0.008 0.000 0.200 89 Q C 1.341 177.315 176.000 -0.042 0.000 0.975 89 Q CA 1.183 56.945 55.803 -0.068 0.000 0.836 89 Q CB -0.139 28.553 28.738 -0.076 0.000 0.896 89 Q HN 0.479 nan 8.270 nan 0.000 0.428 90 G N 1.224 110.001 108.800 -0.039 0.000 2.574 90 G HA2 -0.387 3.568 3.960 -0.008 0.000 0.282 90 G HA3 -0.387 3.568 3.960 -0.008 0.000 0.282 90 G C -0.397 174.494 174.900 -0.015 0.000 1.257 90 G CA 0.260 45.346 45.100 -0.024 0.000 0.956 90 G HN 0.857 nan 8.290 nan 0.000 0.560 91 N N -1.723 116.970 118.700 -0.012 0.000 2.525 91 N HA 0.562 5.297 4.740 -0.008 0.000 0.270 91 N C 1.054 176.557 175.510 -0.011 0.000 1.321 91 N CA -0.346 52.699 53.050 -0.009 0.000 0.797 91 N CB 0.970 39.454 38.487 -0.005 0.000 1.529 91 N HN 1.292 nan 8.380 nan 0.000 0.491 92 I N -2.263 118.299 120.570 -0.014 0.000 3.164 92 I HA 0.008 4.173 4.170 -0.008 0.000 0.278 92 I C 0.330 176.439 176.117 -0.014 0.000 1.320 92 I CA 0.914 62.204 61.300 -0.016 0.000 1.422 92 I CB -0.378 37.608 38.000 -0.023 0.000 1.066 92 I HN 0.436 nan 8.210 nan 0.000 0.503 93 L N 0.615 121.831 121.223 -0.012 0.000 2.408 93 L HA 0.154 4.489 4.340 -0.008 0.000 0.215 93 L C 0.546 177.411 176.870 -0.008 0.000 1.081 93 L CA 0.403 55.237 54.840 -0.010 0.000 0.840 93 L CB 0.095 42.149 42.059 -0.007 0.000 1.002 93 L HN 0.208 nan 8.230 nan 0.000 0.468 94 T N 0.819 115.368 114.554 -0.008 0.000 2.781 94 T HA 0.329 4.674 4.350 -0.008 0.000 0.305 94 T C -2.443 172.252 174.700 -0.009 0.000 1.001 94 T CA -1.541 60.554 62.100 -0.008 0.000 0.950 94 T CB 0.852 69.715 68.868 -0.008 0.000 0.955 94 T HN -0.181 nan 8.240 nan 0.000 0.471 95 P HA 0.313 nan 4.420 nan 0.000 0.268 95 P C 1.221 178.515 177.300 -0.009 0.000 1.208 95 P CA 0.732 63.827 63.100 -0.009 0.000 0.777 95 P CB 0.408 32.104 31.700 -0.007 0.000 0.875 96 G N 0.218 109.013 108.800 -0.010 0.000 2.259 96 G HA2 -0.188 3.767 3.960 -0.008 0.000 0.217 96 G HA3 -0.188 3.767 3.960 -0.008 0.000 0.217 96 G C 0.346 175.239 174.900 -0.013 0.000 1.001 96 G CA 0.300 45.395 45.100 -0.009 0.000 0.627 96 G HN 0.857 nan 8.290 nan 0.000 0.501 97 T N -1.023 113.522 114.554 -0.016 0.000 2.936 97 T HA 0.748 5.093 4.350 -0.008 0.000 0.282 97 T C 1.704 176.390 174.700 -0.023 0.000 1.003 97 T CA -0.134 61.953 62.100 -0.022 0.000 1.005 97 T CB 1.710 70.565 68.868 -0.023 0.000 1.097 97 T HN 0.210 nan 8.240 nan 0.000 0.532 98 I N 0.419 120.971 120.570 -0.030 0.000 2.099 98 I HA -0.165 4.000 4.170 -0.008 0.000 0.239 98 I C 3.153 179.259 176.117 -0.019 0.000 1.066 98 I CA 1.422 62.705 61.300 -0.028 0.000 1.324 98 I CB -0.363 37.615 38.000 -0.036 0.000 1.037 98 I HN 0.657 nan 8.210 nan 0.000 0.401 99 R N 0.600 121.090 120.500 -0.016 0.000 2.081 99 R HA -0.109 4.226 4.340 -0.008 0.000 0.235 99 R C 2.441 178.733 176.300 -0.013 0.000 1.131 99 R CA 1.404 57.497 56.100 -0.011 0.000 0.960 99 R CB -0.794 29.501 30.300 -0.008 0.000 0.856 99 R HN 0.501 nan 8.270 nan 0.000 0.436 100 G N 1.188 109.979 108.800 -0.014 0.000 2.469 100 G HA2 -0.272 3.684 3.960 -0.008 0.000 0.219 100 G HA3 -0.272 3.684 3.960 -0.008 0.000 0.219 100 G C 0.852 175.745 174.900 -0.012 0.000 1.150 100 G CA 1.221 46.313 45.100 -0.013 0.000 0.763 100 G HN 0.254 nan 8.290 nan 0.000 0.561 101 D N -0.357 120.036 120.400 -0.013 0.000 2.271 101 D HA 0.106 4.741 4.640 -0.008 0.000 0.206 101 D C 2.404 178.698 176.300 -0.011 0.000 0.967 101 D CA 0.434 54.427 54.000 -0.012 0.000 0.867 101 D CB 0.279 41.072 40.800 -0.012 0.000 0.960 101 D HN 0.361 nan 8.370 nan 0.000 0.509 102 L N -0.634 120.582 121.223 -0.012 0.000 2.717 102 L HA 0.398 4.733 4.340 -0.008 0.000 0.239 102 L C 0.774 177.638 176.870 -0.009 0.000 1.086 102 L CA -0.105 54.730 54.840 -0.010 0.000 0.897 102 L CB 0.529 42.582 42.059 -0.011 0.000 1.214 102 L HN -0.167 nan 8.230 nan 0.000 0.508 103 A N 0.095 122.909 122.820 -0.010 0.000 2.330 103 A HA 0.630 4.945 4.320 -0.008 0.000 0.329 103 A C -0.146 177.425 177.584 -0.022 0.000 1.135 103 A CA -0.195 51.834 52.037 -0.014 0.000 0.817 103 A CB 1.237 20.232 19.000 -0.009 0.000 1.269 103 A HN 0.118 nan 8.150 nan 0.000 0.469 104 N N -0.455 118.225 118.700 -0.033 0.000 2.261 104 N HA 0.160 4.895 4.740 -0.008 0.000 0.241 104 N C -1.544 173.935 175.510 -0.052 0.000 1.374 104 N CA -0.008 53.020 53.050 -0.036 0.000 0.802 104 N CB 0.474 38.943 38.487 -0.030 0.000 1.339 104 N HN 0.722 nan 8.380 nan 0.000 0.498 105 D N -0.733 119.626 120.400 -0.068 0.000 2.581 105 D HA 0.307 4.942 4.640 -0.008 0.000 0.232 105 D C 1.652 177.891 176.300 -0.101 0.000 1.143 105 D CA -0.644 53.299 54.000 -0.095 0.000 0.881 105 D CB 1.360 42.076 40.800 -0.141 0.000 1.500 105 D HN -0.018 nan 8.370 nan 0.000 0.458 106 I N -0.168 120.335 120.570 -0.111 0.000 2.676 106 I HA 0.182 4.347 4.170 -0.008 0.000 0.259 106 I C 1.325 177.341 176.117 -0.168 0.000 1.194 106 I CA 0.921 62.145 61.300 -0.127 0.000 1.473 106 I CB -0.940 36.984 38.000 -0.127 0.000 1.096 106 I HN 0.397 nan 8.210 nan 0.000 0.443 107 G N 1.275 109.956 108.800 -0.198 0.000 2.742 107 G HA2 0.061 4.016 3.960 -0.008 0.000 0.204 107 G HA3 0.061 4.016 3.960 -0.008 0.000 0.204 107 G C 0.548 175.241 174.900 -0.345 0.000 1.126 107 G CA -0.239 44.710 45.100 -0.251 0.000 0.829 107 G HN 0.424 nan 8.290 nan 0.000 0.574 108 E N 1.905 121.826 120.200 -0.464 0.000 1.924 108 E HA 0.174 4.519 4.350 -0.008 0.000 0.261 108 E C -0.538 175.995 176.600 -0.112 0.000 1.088 108 E CA -0.296 55.811 56.400 -0.488 0.000 0.909 108 E CB 0.282 29.652 29.700 -0.550 0.000 1.112 108 E HN 0.527 nan 8.360 nan 0.000 0.425 109 N N 3.467 122.186 118.700 0.031 0.000 2.351 109 N HA 0.146 4.882 4.740 -0.008 0.000 0.254 109 N C 0.588 176.152 175.510 0.090 0.000 1.241 109 N CA -0.372 52.704 53.050 0.044 0.000 0.883 109 N CB 0.199 38.701 38.487 0.025 0.000 1.202 109 N HN 0.442 nan 8.380 nan 0.000 0.512 110 L N -1.947 119.361 121.223 0.141 0.000 3.737 110 L HA -0.300 4.035 4.340 -0.008 0.000 0.370 110 L C 0.071 177.002 176.870 0.102 0.000 0.709 110 L CA 1.819 56.726 54.840 0.112 0.000 2.983 110 L CB -1.028 41.060 42.059 0.048 0.000 0.704 110 L HN 0.494 nan 8.230 nan 0.000 0.728 111 I N -1.533 119.097 120.570 0.099 0.000 2.827 111 I HA 0.486 4.651 4.170 -0.008 0.000 0.298 111 I C -0.745 175.452 176.117 0.133 0.000 1.235 111 I CA -0.678 60.673 61.300 0.085 0.000 1.021 111 I CB 2.068 40.086 38.000 0.030 0.000 1.259 111 I HN 0.179 nan 8.210 nan 0.000 0.427 112 H N 6.048 125.139 119.070 0.035 0.000 2.495 112 H HA 0.870 5.420 4.556 -0.009 0.000 0.348 112 H C -1.480 173.881 175.328 0.054 0.000 1.113 112 H CA -0.276 55.813 56.048 0.069 0.000 1.195 112 H CB 1.880 31.691 29.762 0.081 0.000 1.521 112 H HN 0.749 nan 8.280 nan 0.000 0.509 113 A N 3.469 125.869 122.820 -0.699 0.000 2.386 113 A HA 0.511 4.826 4.320 -0.008 0.000 0.311 113 A C -0.517 176.695 177.584 -0.621 0.000 1.068 113 A CA -0.800 50.939 52.037 -0.497 0.000 0.743 113 A CB 1.298 20.157 19.000 -0.235 0.000 1.258 113 A HN 0.761 nan 8.150 nan 0.000 0.429 114 S N 0.846 116.410 115.700 -0.226 0.000 2.563 114 S HA 0.166 4.631 4.470 -0.008 0.000 0.284 114 S C 0.554 175.125 174.600 -0.050 0.000 1.331 114 S CA 0.696 58.878 58.200 -0.030 0.000 1.047 114 S CB 0.465 63.712 63.200 0.077 0.000 0.859 114 S HN 0.800 nan 8.310 nan 0.000 0.514 115 D N -0.713 119.690 120.400 0.005 0.000 2.433 115 D HA 0.122 4.757 4.640 -0.008 0.000 0.211 115 D C 0.227 176.540 176.300 0.021 0.000 1.114 115 D CA -0.156 53.849 54.000 0.007 0.000 0.837 115 D CB 0.043 40.862 40.800 0.031 0.000 0.984 115 D HN 0.389 nan 8.370 nan 0.000 0.505 116 S N -1.290 114.429 115.700 0.032 0.000 2.565 116 S HA 0.286 4.751 4.470 -0.008 0.000 0.269 116 S C 0.499 175.122 174.600 0.038 0.000 1.153 116 S CA -0.850 57.370 58.200 0.032 0.000 0.835 116 S CB 1.758 64.978 63.200 0.033 0.000 1.122 116 S HN -0.102 nan 8.310 nan 0.000 0.462 117 E N 0.797 121.018 120.200 0.036 0.000 2.171 117 E HA -0.218 4.128 4.350 -0.008 0.000 0.197 117 E C 0.578 177.203 176.600 0.042 0.000 0.997 117 E CA 1.819 58.242 56.400 0.040 0.000 0.810 117 E CB -0.226 29.494 29.700 0.034 0.000 0.738 117 E HN 0.656 nan 8.360 nan 0.000 0.467 118 D N 0.171 120.594 120.400 0.037 0.000 2.077 118 D HA -0.107 4.528 4.640 -0.008 0.000 0.196 118 D C 2.216 178.541 176.300 0.042 0.000 0.986 118 D CA 1.772 55.794 54.000 0.035 0.000 0.829 118 D CB -0.154 40.663 40.800 0.027 0.000 0.983 118 D HN 0.114 nan 8.370 nan 0.000 0.453 119 S N 0.002 115.730 115.700 0.046 0.000 2.453 119 S HA 0.050 4.515 4.470 -0.008 0.000 0.231 119 S C 1.993 176.641 174.600 0.080 0.000 1.005 119 S CA 0.762 58.994 58.200 0.053 0.000 0.949 119 S CB -0.155 63.081 63.200 0.060 0.000 0.774 119 S HN 0.251 nan 8.310 nan 0.000 0.510 120 A N 2.125 124.996 122.820 0.084 0.000 1.832 120 A HA 0.080 4.396 4.320 -0.008 0.000 0.214 120 A C 2.378 180.030 177.584 0.113 0.000 1.200 120 A CA 1.512 53.613 52.037 0.107 0.000 0.610 120 A CB -1.360 17.691 19.000 0.084 0.000 0.842 120 A HN 0.377 nan 8.150 nan 0.000 0.444 121 V N 0.906 120.870 119.914 0.084 0.000 2.317 121 V HA -0.313 3.802 4.120 -0.008 0.000 0.251 121 V C 2.430 178.576 176.094 0.087 0.000 1.065 121 V CA 2.722 65.069 62.300 0.079 0.000 1.049 121 V CB -0.788 31.069 31.823 0.056 0.000 0.651 121 V HN 0.708 nan 8.190 nan 0.000 0.450 122 D N -0.501 119.944 120.400 0.074 0.000 2.103 122 D HA -0.142 4.493 4.640 -0.008 0.000 0.199 122 D C 2.219 178.571 176.300 0.087 0.000 0.978 122 D CA 1.481 55.516 54.000 0.059 0.000 0.829 122 D CB -0.055 40.763 40.800 0.029 0.000 0.981 122 D HN 0.562 nan 8.370 nan 0.000 0.464 123 E N -0.204 120.075 120.200 0.131 0.000 2.072 123 E HA -0.081 4.265 4.350 -0.008 0.000 0.191 123 E C 2.375 179.219 176.600 0.407 0.000 0.985 123 E CA 0.465 57.017 56.400 0.254 0.000 0.801 123 E CB -0.001 29.882 29.700 0.305 0.000 0.750 123 E HN 0.363 nan 8.360 nan 0.000 0.452 124 I N 0.793 121.562 120.570 0.331 0.000 2.315 124 I HA -0.304 3.862 4.170 -0.008 0.000 0.251 124 I C 2.341 178.676 176.117 0.364 0.000 1.125 124 I CA 0.743 62.268 61.300 0.375 0.000 1.392 124 I CB -0.192 37.935 38.000 0.212 0.000 1.065 124 I HN 0.043 nan 8.210 nan 0.000 0.424 125 S N 0.686 116.518 115.700 0.219 0.000 2.355 125 S HA -0.056 4.409 4.470 -0.008 0.000 0.222 125 S C 1.966 176.622 174.600 0.093 0.000 1.031 125 S CA 1.082 59.369 58.200 0.145 0.000 0.993 125 S CB -0.142 63.105 63.200 0.077 0.000 0.859 125 S HN 0.333 nan 8.310 nan 0.000 0.453 126 I N -0.774 119.805 120.570 0.015 0.000 2.361 126 I HA -0.189 3.976 4.170 -0.008 0.000 0.251 126 I C 1.763 177.656 176.117 -0.373 0.000 1.133 126 I CA 1.253 62.411 61.300 -0.236 0.000 1.413 126 I CB -0.239 37.512 38.000 -0.415 0.000 1.073 126 I HN 0.403 nan 8.210 nan 0.000 0.424 127 W N -0.641 120.679 121.300 0.033 0.000 2.762 127 W HA 0.152 4.811 4.660 -0.002 0.000 0.265 127 W C 0.370 176.673 176.519 -0.361 0.000 1.263 127 W CA -0.234 57.027 57.345 -0.141 0.000 1.411 127 W CB 0.286 29.682 29.460 -0.106 0.000 1.065 127 W HN -0.168 nan 8.180 nan 0.000 0.609 128 F N 1.131 121.268 119.950 0.312 0.000 2.622 128 F HA 0.304 4.825 4.527 -0.010 0.000 0.338 128 F C -1.601 174.277 175.800 0.130 0.000 1.334 128 F CA -2.276 55.854 58.000 0.217 0.000 1.179 128 F CB 0.634 39.745 39.000 0.185 0.000 1.471 128 F HN -0.302 nan 8.300 nan 0.000 0.576 129 P HA -0.272 nan 4.420 nan 0.000 0.217 129 P C 1.255 178.628 177.300 0.123 0.000 1.151 129 P CA 1.630 64.799 63.100 0.116 0.000 0.849 129 P CB 0.146 31.885 31.700 0.066 0.000 0.787 130 E N 0.903 121.192 120.200 0.148 0.000 2.492 130 E HA -0.138 4.207 4.350 -0.008 0.000 0.204 130 E C 0.573 177.240 176.600 0.111 0.000 1.073 130 E CA 1.270 57.742 56.400 0.120 0.000 0.887 130 E CB -1.540 28.238 29.700 0.131 0.000 0.813 130 E HN 0.427 nan 8.360 nan 0.000 0.562 131 T N 0.000 114.632 114.554 0.130 0.000 3.816 131 T HA 0.000 4.345 4.350 -0.008 0.000 0.228 131 T CA 0.000 62.164 62.100 0.106 0.000 1.349 131 T CB 0.000 68.910 68.868 0.069 0.000 0.612 131 T HN 0.000 nan 8.240 nan 0.000 0.658