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 2pxr_1_C DATA FIRST_RESID 1 DATA SEQUENCE PIVQNLQGQM VHQAISPRTL NAWVKVVEEK AFSPEVIPMF SALSEGATPQ DATA SEQUENCE DLNTMLNTVG GHQAAMQMLK ETINEEAAEW DRLHPVHAGP IAPGQMREPR DATA SEQUENCE GSDIAGTTST LQEQIGWMTH NPPIPVGEIY KRWIILGLNK IVRMY 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.245 177.300 -0.092 0.000 1.155 1 P CA 0.000 63.042 63.100 -0.096 0.000 0.800 1 P CB 0.000 31.632 31.700 -0.114 0.000 0.726 2 I N 1.324 121.884 120.570 -0.017 0.000 2.377 2 I HA 0.500 4.674 4.170 0.007 0.000 0.293 2 I C 0.286 176.384 176.117 -0.032 0.000 0.987 2 I CA -0.750 60.551 61.300 0.001 0.000 1.185 2 I CB 1.480 39.505 38.000 0.042 0.000 1.341 2 I HN 0.328 nan 8.210 nan 0.000 0.455 3 V N 3.858 123.750 119.914 -0.037 0.000 2.919 3 V HA 0.575 4.699 4.120 0.007 0.000 0.316 3 V C -0.538 175.542 176.094 -0.023 0.000 1.077 3 V CA -0.823 61.454 62.300 -0.038 0.000 0.977 3 V CB 2.008 33.801 31.823 -0.050 0.000 1.039 3 V HN 0.859 nan 8.190 nan 0.000 0.441 4 Q N 2.744 122.530 119.800 -0.022 0.000 2.307 4 Q HA 0.389 4.733 4.340 0.007 0.000 0.262 4 Q C -0.414 175.575 176.000 -0.018 0.000 0.961 4 Q CA -0.673 55.120 55.803 -0.017 0.000 0.882 4 Q CB 1.507 30.236 28.738 -0.015 0.000 1.264 4 Q HN 1.046 nan 8.270 nan 0.000 0.446 5 N N 2.760 121.451 118.700 -0.015 0.000 2.418 5 N HA -0.012 4.732 4.740 0.007 0.000 0.283 5 N C 0.512 176.014 175.510 -0.013 0.000 1.267 5 N CA -0.471 52.570 53.050 -0.015 0.000 0.975 5 N CB 0.225 38.703 38.487 -0.014 0.000 1.167 5 N HN 0.598 nan 8.380 nan 0.000 0.581 6 L N -0.924 120.292 121.223 -0.013 0.000 2.141 6 L HA -0.019 4.325 4.340 0.007 0.000 0.209 6 L C 1.693 178.557 176.870 -0.010 0.000 1.094 6 L CA 1.781 56.614 54.840 -0.011 0.000 0.763 6 L CB -0.944 41.109 42.059 -0.011 0.000 0.908 6 L HN 0.587 nan 8.230 nan 0.000 0.437 7 Q N -0.436 119.358 119.800 -0.010 0.000 2.444 7 Q HA 0.274 4.618 4.340 0.007 0.000 0.206 7 Q C 1.449 177.443 176.000 -0.010 0.000 0.948 7 Q CA 0.717 56.515 55.803 -0.009 0.000 0.946 7 Q CB -0.026 28.706 28.738 -0.009 0.000 1.027 7 Q HN 0.492 nan 8.270 nan 0.000 0.513 8 G N 0.231 109.025 108.800 -0.011 0.000 2.159 8 G HA2 -0.344 3.620 3.960 0.007 0.000 0.256 8 G HA3 -0.344 3.620 3.960 0.007 0.000 0.256 8 G C 0.089 174.983 174.900 -0.010 0.000 0.977 8 G CA 0.242 45.336 45.100 -0.011 0.000 0.652 8 G HN 0.348 nan 8.290 nan 0.000 0.531 9 Q N 0.820 120.615 119.800 -0.009 0.000 2.297 9 Q HA 0.598 4.942 4.340 0.007 0.000 0.267 9 Q C 0.835 176.832 176.000 -0.005 0.000 1.006 9 Q CA 0.040 55.839 55.803 -0.007 0.000 0.896 9 Q CB 0.252 28.986 28.738 -0.006 0.000 1.186 9 Q HN 0.408 nan 8.270 nan 0.000 0.392 10 M N 3.950 123.549 119.600 -0.001 0.000 2.185 10 M HA 0.306 4.790 4.480 0.007 0.000 0.357 10 M C -0.919 175.388 176.300 0.013 0.000 1.260 10 M CA -0.581 54.722 55.300 0.005 0.000 1.124 10 M CB 0.978 33.584 32.600 0.011 0.000 1.600 10 M HN 0.362 nan 8.290 nan 0.000 0.467 11 V N 2.891 122.813 119.914 0.012 0.000 2.588 11 V HA 0.291 4.415 4.120 0.007 0.000 0.304 11 V C -0.167 175.947 176.094 0.033 0.000 1.042 11 V CA -0.857 61.455 62.300 0.021 0.000 0.877 11 V CB 1.859 33.680 31.823 -0.003 0.000 0.996 11 V HN 0.734 nan 8.190 nan 0.000 0.425 12 H N 4.663 123.719 119.070 -0.023 0.000 2.548 12 H HA 0.518 5.078 4.556 0.006 0.000 0.331 12 H C -0.883 174.432 175.328 -0.023 0.000 1.093 12 H CA -0.193 55.840 56.048 -0.024 0.000 1.367 12 H CB 1.308 31.055 29.762 -0.025 0.000 1.455 12 H HN 0.701 nan 8.280 nan 0.000 0.519 13 Q N 2.352 121.710 119.800 -0.737 0.000 2.394 13 Q HA 0.537 4.881 4.340 0.007 0.000 0.273 13 Q C -0.656 174.932 176.000 -0.688 0.000 1.089 13 Q CA -1.140 54.349 55.803 -0.525 0.000 0.812 13 Q CB 2.597 31.181 28.738 -0.256 0.000 1.353 13 Q HN 0.780 nan 8.270 nan 0.000 0.438 14 A N 1.848 124.485 122.820 -0.305 0.000 2.448 14 A HA 0.205 4.529 4.320 0.007 0.000 0.239 14 A C -0.004 177.511 177.584 -0.116 0.000 1.080 14 A CA -0.274 51.691 52.037 -0.120 0.000 0.779 14 A CB 0.104 19.099 19.000 -0.008 0.000 1.026 14 A HN 0.825 nan 8.150 nan 0.000 0.499 15 I N 0.882 121.419 120.570 -0.055 0.000 2.813 15 I HA 0.085 4.259 4.170 0.007 0.000 0.287 15 I C 1.002 177.095 176.117 -0.040 0.000 1.196 15 I CA 0.262 61.530 61.300 -0.054 0.000 1.421 15 I CB 0.814 38.795 38.000 -0.032 0.000 1.365 15 I HN 0.675 nan 8.210 nan 0.000 0.591 16 S N 7.513 123.186 115.700 -0.044 0.000 2.531 16 S HA 0.266 4.740 4.470 0.007 0.000 0.279 16 S C -1.550 173.048 174.600 -0.004 0.000 1.305 16 S CA -1.123 57.061 58.200 -0.027 0.000 1.058 16 S CB 1.150 64.331 63.200 -0.031 0.000 0.899 16 S HN 0.479 nan 8.310 nan 0.000 0.493 17 P HA -0.038 nan 4.420 nan 0.000 0.218 17 P C 1.182 178.498 177.300 0.026 0.000 1.148 17 P CA 1.051 64.163 63.100 0.020 0.000 0.822 17 P CB 0.135 31.844 31.700 0.016 0.000 0.784 18 R N -1.323 119.187 120.500 0.016 0.000 2.115 18 R HA -0.028 4.316 4.340 0.007 0.000 0.226 18 R C 2.127 178.446 176.300 0.033 0.000 1.100 18 R CA 1.527 57.639 56.100 0.021 0.000 0.980 18 R CB -1.080 29.226 30.300 0.010 0.000 0.875 18 R HN 0.177 nan 8.270 nan 0.000 0.445 19 T N 1.651 116.218 114.554 0.022 0.000 2.684 19 T HA -0.109 4.245 4.350 0.007 0.000 0.267 19 T C 1.826 176.579 174.700 0.088 0.000 1.036 19 T CA 1.104 63.222 62.100 0.030 0.000 1.148 19 T CB -0.122 68.733 68.868 -0.020 0.000 0.863 19 T HN 0.135 nan 8.240 nan 0.000 0.436 20 L N 0.988 122.264 121.223 0.087 0.000 2.083 20 L HA -0.106 4.238 4.340 0.007 0.000 0.209 20 L C 2.567 179.537 176.870 0.167 0.000 1.083 20 L CA 0.930 55.864 54.840 0.157 0.000 0.752 20 L CB -0.615 41.513 42.059 0.115 0.000 0.899 20 L HN 0.206 nan 8.230 nan 0.000 0.433 21 N N 0.453 119.213 118.700 0.100 0.000 2.120 21 N HA -0.151 4.593 4.740 0.007 0.000 0.188 21 N C 1.893 177.451 175.510 0.079 0.000 1.024 21 N CA 1.606 54.700 53.050 0.072 0.000 0.852 21 N CB -0.349 38.165 38.487 0.045 0.000 1.003 21 N HN 0.305 nan 8.380 nan 0.000 0.424 22 A N 1.000 123.879 122.820 0.097 0.000 1.902 22 A HA -0.155 4.169 4.320 0.007 0.000 0.217 22 A C 2.115 179.796 177.584 0.162 0.000 1.181 22 A CA 1.117 53.214 52.037 0.100 0.000 0.623 22 A CB -1.163 17.892 19.000 0.091 0.000 0.818 22 A HN 0.615 nan 8.150 nan 0.000 0.443 23 W N 0.808 122.110 121.300 0.002 0.000 2.335 23 W HA -0.210 4.455 4.660 0.008 0.000 0.311 23 W C 1.716 178.241 176.519 0.010 0.000 1.213 23 W CA 2.062 59.415 57.345 0.012 0.000 1.274 23 W CB -0.204 29.271 29.460 0.024 0.000 1.148 23 W HN 0.195 nan 8.180 nan 0.000 0.498 24 V N 1.684 121.547 119.914 -0.086 0.000 2.332 24 V HA -0.334 3.790 4.120 0.007 0.000 0.248 24 V C 2.356 178.337 176.094 -0.188 0.000 1.055 24 V CA 2.431 64.601 62.300 -0.217 0.000 1.038 24 V CB -0.899 30.892 31.823 -0.054 0.000 0.651 24 V HN 0.156 nan 8.190 nan 0.000 0.450 25 K N -0.561 119.786 120.400 -0.088 0.000 2.097 25 K HA -0.098 4.226 4.320 0.007 0.000 0.205 25 K C 2.084 178.625 176.600 -0.099 0.000 1.050 25 K CA 1.092 57.338 56.287 -0.068 0.000 0.938 25 K CB -0.367 32.121 32.500 -0.020 0.000 0.718 25 K HN 0.297 nan 8.250 nan 0.000 0.442 26 V N 1.036 120.884 119.914 -0.109 0.000 2.252 26 V HA -0.263 3.862 4.120 0.007 0.000 0.249 26 V C 2.196 178.147 176.094 -0.239 0.000 1.056 26 V CA 1.734 63.962 62.300 -0.118 0.000 1.022 26 V CB -0.276 31.519 31.823 -0.046 0.000 0.641 26 V HN 0.105 nan 8.190 nan 0.000 0.445 27 V N -0.462 119.182 119.914 -0.450 0.000 2.515 27 V HA -0.228 3.896 4.120 0.007 0.000 0.250 27 V C 2.325 178.224 176.094 -0.326 0.000 1.058 27 V CA 1.815 63.781 62.300 -0.556 0.000 1.064 27 V CB -0.704 30.596 31.823 -0.872 0.000 0.675 27 V HN 0.634 nan 8.190 nan 0.000 0.461 28 E N -0.123 119.956 120.200 -0.201 0.000 2.118 28 E HA -0.224 4.130 4.350 0.007 0.000 0.195 28 E C 2.119 178.678 176.600 -0.069 0.000 0.992 28 E CA 1.356 57.706 56.400 -0.083 0.000 0.804 28 E CB -0.027 29.638 29.700 -0.058 0.000 0.741 28 E HN 0.579 nan 8.360 nan 0.000 0.458 29 E N -0.380 119.768 120.200 -0.087 0.000 2.364 29 E HA 0.040 4.394 4.350 0.007 0.000 0.196 29 E C 0.886 177.458 176.600 -0.048 0.000 0.990 29 E CA 0.471 56.842 56.400 -0.047 0.000 0.886 29 E CB 0.605 30.285 29.700 -0.033 0.000 0.866 29 E HN 0.012 nan 8.360 nan 0.000 0.493 30 K N -0.235 120.102 120.400 -0.104 0.000 2.644 30 K HA 0.369 4.693 4.320 0.007 0.000 0.198 30 K C 1.064 177.557 176.600 -0.178 0.000 1.113 30 K CA 0.188 56.426 56.287 -0.083 0.000 1.073 30 K CB 1.186 33.659 32.500 -0.045 0.000 0.811 30 K HN -0.046 nan 8.250 nan 0.000 0.508 31 A N 0.456 123.059 122.820 -0.361 0.000 1.948 31 A HA -0.135 4.189 4.320 0.007 0.000 0.220 31 A C 1.045 178.207 177.584 -0.704 0.000 1.177 31 A CA 1.525 53.125 52.037 -0.729 0.000 0.636 31 A CB -0.460 17.837 19.000 -1.172 0.000 0.815 31 A HN 0.217 nan 8.150 nan 0.000 0.449 32 F N -0.194 119.758 119.950 0.004 0.000 2.668 32 F HA 0.303 4.833 4.527 0.007 0.000 0.301 32 F C 0.537 176.409 175.800 0.121 0.000 1.106 32 F CA -0.402 57.633 58.000 0.059 0.000 1.289 32 F CB 0.082 39.189 39.000 0.177 0.000 1.006 32 F HN -0.102 nan 8.300 nan 0.000 0.535 33 S N 0.813 116.610 115.700 0.161 0.000 2.593 33 S HA 0.327 4.801 4.470 0.007 0.000 0.297 33 S C -1.753 172.900 174.600 0.088 0.000 1.112 33 S CA -1.167 57.133 58.200 0.166 0.000 1.043 33 S CB 1.839 65.112 63.200 0.122 0.000 1.054 33 S HN -0.167 nan 8.310 nan 0.000 0.516 34 P HA -0.087 nan 4.420 nan 0.000 0.219 34 P C 0.628 177.962 177.300 0.057 0.000 1.146 34 P CA 1.007 64.142 63.100 0.058 0.000 0.808 34 P CB 0.086 31.824 31.700 0.064 0.000 0.779 35 E N -0.811 119.426 120.200 0.061 0.000 2.333 35 E HA -0.099 4.255 4.350 0.007 0.000 0.198 35 E C 1.876 178.525 176.600 0.082 0.000 1.007 35 E CA 0.347 56.785 56.400 0.063 0.000 0.845 35 E CB -1.008 28.725 29.700 0.054 0.000 0.766 35 E HN 0.038 nan 8.360 nan 0.000 0.507 36 V N 0.467 120.424 119.914 0.071 0.000 2.594 36 V HA -0.245 3.879 4.120 0.007 0.000 0.253 36 V C 1.681 177.901 176.094 0.210 0.000 1.069 36 V CA 1.425 63.793 62.300 0.114 0.000 1.082 36 V CB -0.160 31.672 31.823 0.014 0.000 0.680 36 V HN 0.276 nan 8.190 nan 0.000 0.469 37 I N 1.060 121.712 120.570 0.137 0.000 2.133 37 I HA -0.069 4.105 4.170 0.007 0.000 0.238 37 I C 0.048 176.273 176.117 0.179 0.000 1.074 37 I CA 1.657 63.048 61.300 0.152 0.000 1.342 37 I CB -1.487 36.561 38.000 0.081 0.000 1.053 37 I HN 0.330 nan 8.210 nan 0.000 0.404 38 P HA -0.163 nan 4.420 nan 0.000 0.220 38 P C 1.735 179.092 177.300 0.095 0.000 1.148 38 P CA 1.564 64.717 63.100 0.088 0.000 0.803 38 P CB -0.095 31.641 31.700 0.059 0.000 0.782 39 M N -1.588 118.101 119.600 0.147 0.000 2.132 39 M HA -0.079 4.405 4.480 0.007 0.000 0.263 39 M C 2.191 178.602 176.300 0.185 0.000 1.065 39 M CA 1.239 56.640 55.300 0.168 0.000 1.122 39 M CB -1.724 31.009 32.600 0.221 0.000 1.365 39 M HN -0.089 nan 8.290 nan 0.000 0.411 40 F N 1.429 121.434 119.950 0.091 0.000 2.069 40 F HA -0.219 4.310 4.527 0.004 0.000 0.298 40 F C 2.456 178.133 175.800 -0.204 0.000 1.113 40 F CA 1.917 59.802 58.000 -0.192 0.000 1.214 40 F CB -0.465 38.413 39.000 -0.204 0.000 0.978 40 F HN 0.080 nan 8.300 nan 0.000 0.474 41 S N 0.495 116.092 115.700 -0.171 0.000 2.370 41 S HA -0.184 4.290 4.470 0.007 0.000 0.226 41 S C 2.308 176.763 174.600 -0.243 0.000 1.033 41 S CA 1.083 59.126 58.200 -0.263 0.000 1.011 41 S CB -0.942 62.219 63.200 -0.064 0.000 0.852 41 S HN 0.573 nan 8.310 nan 0.000 0.457 42 A N 0.948 123.689 122.820 -0.132 0.000 1.940 42 A HA 0.011 4.335 4.320 0.007 0.000 0.219 42 A C 1.895 179.394 177.584 -0.141 0.000 1.176 42 A CA 1.158 53.136 52.037 -0.098 0.000 0.631 42 A CB -0.496 18.486 19.000 -0.030 0.000 0.814 42 A HN 0.488 nan 8.150 nan 0.000 0.446 43 L N -0.059 121.042 121.223 -0.203 0.000 2.592 43 L HA 0.062 4.406 4.340 0.007 0.000 0.227 43 L C 1.299 177.966 176.870 -0.337 0.000 1.127 43 L CA 0.750 55.462 54.840 -0.213 0.000 0.884 43 L CB 0.282 42.247 42.059 -0.155 0.000 1.065 43 L HN 0.485 nan 8.230 nan 0.000 0.457 44 S N -2.854 112.583 115.700 -0.439 0.000 2.843 44 S HA 0.209 4.683 4.470 0.007 0.000 0.249 44 S C 0.263 174.670 174.600 -0.321 0.000 1.047 44 S CA -0.649 57.262 58.200 -0.481 0.000 1.042 44 S CB 0.033 62.720 63.200 -0.856 0.000 0.936 44 S HN 0.056 nan 8.310 nan 0.000 0.531 45 E N 1.779 121.842 120.200 -0.228 0.000 2.480 45 E HA 0.260 4.614 4.350 0.007 0.000 0.258 45 E C 1.226 177.745 176.600 -0.134 0.000 0.984 45 E CA 1.210 57.515 56.400 -0.160 0.000 0.930 45 E CB 0.590 30.219 29.700 -0.118 0.000 0.936 45 E HN 0.736 nan 8.360 nan 0.000 0.466 46 G N 2.628 111.361 108.800 -0.111 0.000 2.168 46 G HA2 -0.335 3.629 3.960 0.007 0.000 0.263 46 G HA3 -0.335 3.629 3.960 0.007 0.000 0.263 46 G C 0.503 175.358 174.900 -0.076 0.000 0.977 46 G CA 0.302 45.355 45.100 -0.079 0.000 0.659 46 G HN 0.781 nan 8.290 nan 0.000 0.533 47 A N 0.563 123.313 122.820 -0.117 0.000 2.477 47 A HA 0.637 4.961 4.320 0.007 0.000 0.246 47 A C 1.109 178.668 177.584 -0.041 0.000 1.078 47 A CA 1.157 53.133 52.037 -0.102 0.000 0.770 47 A CB 0.160 19.049 19.000 -0.185 0.000 1.011 47 A HN 1.770 nan 8.150 nan 0.000 0.494 48 T N 0.609 115.172 114.554 0.015 0.000 2.849 48 T HA 0.411 4.765 4.350 0.007 0.000 0.284 48 T C -1.916 172.824 174.700 0.067 0.000 1.004 48 T CA -1.373 60.756 62.100 0.048 0.000 1.021 48 T CB 0.697 69.613 68.868 0.080 0.000 1.013 48 T HN 0.321 nan 8.240 nan 0.000 0.527 49 P HA -0.158 nan 4.420 nan 0.000 0.216 49 P C 1.722 179.128 177.300 0.177 0.000 1.150 49 P CA 1.202 64.422 63.100 0.199 0.000 0.843 49 P CB 0.050 31.769 31.700 0.033 0.000 0.787 50 Q N -0.420 119.438 119.800 0.097 0.000 2.084 50 Q HA -0.193 4.151 4.340 0.007 0.000 0.202 50 Q C 1.648 177.698 176.000 0.084 0.000 0.978 50 Q CA 1.664 57.518 55.803 0.085 0.000 0.844 50 Q CB -0.474 28.297 28.738 0.055 0.000 0.898 50 Q HN 0.155 nan 8.270 nan 0.000 0.426 51 D N 0.452 120.892 120.400 0.067 0.000 2.104 51 D HA -0.189 4.455 4.640 0.007 0.000 0.194 51 D C 2.003 178.299 176.300 -0.005 0.000 0.994 51 D CA 1.216 55.228 54.000 0.021 0.000 0.830 51 D CB -0.251 40.538 40.800 -0.019 0.000 0.959 51 D HN 0.331 nan 8.370 nan 0.000 0.452 52 L N 0.888 122.114 121.223 0.004 0.000 2.042 52 L HA -0.186 4.158 4.340 0.007 0.000 0.210 52 L C 2.141 179.032 176.870 0.035 0.000 1.076 52 L CA 0.917 55.740 54.840 -0.029 0.000 0.749 52 L CB -0.468 41.539 42.059 -0.086 0.000 0.893 52 L HN -0.009 nan 8.230 nan 0.000 0.432 53 N N -0.630 118.151 118.700 0.135 0.000 2.166 53 N HA -0.136 4.608 4.740 0.007 0.000 0.186 53 N C 1.855 177.429 175.510 0.108 0.000 1.019 53 N CA 1.753 54.893 53.050 0.150 0.000 0.856 53 N CB -0.476 38.115 38.487 0.174 0.000 0.993 53 N HN 0.282 nan 8.380 nan 0.000 0.426 54 T N 1.675 116.279 114.554 0.083 0.000 2.746 54 T HA -0.027 4.327 4.350 0.007 0.000 0.267 54 T C 2.090 176.849 174.700 0.099 0.000 1.039 54 T CA 0.982 63.130 62.100 0.079 0.000 1.142 54 T CB -0.088 68.814 68.868 0.058 0.000 0.866 54 T HN 0.206 nan 8.240 nan 0.000 0.444 55 M N 0.540 120.173 119.600 0.055 0.000 2.080 55 M HA -0.027 4.457 4.480 0.007 0.000 0.260 55 M C 2.247 178.720 176.300 0.288 0.000 1.068 55 M CA 1.642 56.981 55.300 0.065 0.000 1.109 55 M CB -0.672 31.747 32.600 -0.301 0.000 1.342 55 M HN 0.182 nan 8.290 nan 0.000 0.405 56 L N 0.043 121.385 121.223 0.197 0.000 2.083 56 L HA -0.232 4.112 4.340 0.007 0.000 0.209 56 L C 2.106 179.100 176.870 0.206 0.000 1.083 56 L CA 0.887 55.867 54.840 0.232 0.000 0.752 56 L CB -0.954 41.181 42.059 0.128 0.000 0.899 56 L HN 0.370 nan 8.230 nan 0.000 0.433 57 N N -0.296 118.502 118.700 0.164 0.000 2.289 57 N HA -0.146 4.598 4.740 0.007 0.000 0.184 57 N C 1.915 177.506 175.510 0.135 0.000 1.016 57 N CA 1.862 54.990 53.050 0.130 0.000 0.872 57 N CB -0.417 38.133 38.487 0.105 0.000 0.973 57 N HN 0.457 nan 8.380 nan 0.000 0.433 58 T N -2.129 112.532 114.554 0.177 0.000 3.085 58 T HA 0.012 4.366 4.350 0.007 0.000 0.263 58 T C 1.425 176.194 174.700 0.117 0.000 1.127 58 T CA 0.691 62.883 62.100 0.152 0.000 1.103 58 T CB -0.315 68.669 68.868 0.192 0.000 0.921 58 T HN 0.058 nan 8.240 nan 0.000 0.510 59 V N -2.068 117.930 119.914 0.140 0.000 3.085 59 V HA 0.670 4.794 4.120 0.007 0.000 0.345 59 V C 1.971 178.155 176.094 0.150 0.000 1.397 59 V CA -0.142 62.209 62.300 0.085 0.000 1.165 59 V CB -0.504 31.258 31.823 -0.102 0.000 1.153 59 V HN 0.317 nan 8.190 nan 0.000 0.495 60 G N 1.291 110.164 108.800 0.123 0.000 2.535 60 G HA2 -0.023 3.941 3.960 0.007 0.000 0.218 60 G HA3 -0.023 3.941 3.960 0.007 0.000 0.218 60 G C 1.223 176.176 174.900 0.089 0.000 1.122 60 G CA 0.617 45.780 45.100 0.106 0.000 0.769 60 G HN 0.816 nan 8.290 nan 0.000 0.549 61 G N -0.962 107.880 108.800 0.069 0.000 3.234 61 G HA2 0.098 4.062 3.960 0.007 0.000 0.221 61 G HA3 0.098 4.062 3.960 0.007 0.000 0.221 61 G C 0.962 175.785 174.900 -0.129 0.000 1.229 61 G CA -0.111 44.972 45.100 -0.027 0.000 0.909 61 G HN 0.553 nan 8.290 nan 0.000 0.510 62 H N -0.738 118.336 119.070 0.008 0.000 2.874 62 H HA 0.093 4.653 4.556 0.008 0.000 0.264 62 H C 1.805 177.166 175.328 0.055 0.000 1.007 62 H CA 0.433 56.498 56.048 0.028 0.000 1.207 62 H CB 0.574 30.334 29.762 -0.004 0.000 1.487 62 H HN 0.395 nan 8.280 nan 0.000 0.505 63 Q N 0.266 120.141 119.800 0.126 0.000 1.880 63 Q HA -0.368 3.976 4.340 0.007 0.000 0.199 63 Q C 2.162 178.220 176.000 0.097 0.000 2.875 63 Q CA 2.579 58.437 55.803 0.092 0.000 0.346 63 Q CB -1.263 27.509 28.738 0.056 0.000 0.412 63 Q HN 0.496 nan 8.270 nan 0.000 0.435 64 A N 0.536 123.416 122.820 0.102 0.000 1.908 64 A HA -0.020 4.304 4.320 0.007 0.000 0.218 64 A C 2.263 179.908 177.584 0.102 0.000 1.181 64 A CA 2.673 54.762 52.037 0.087 0.000 0.627 64 A CB -0.754 18.291 19.000 0.075 0.000 0.818 64 A HN 0.657 nan 8.150 nan 0.000 0.445 65 A N -1.244 121.669 122.820 0.154 0.000 1.897 65 A HA -0.025 4.299 4.320 0.007 0.000 0.215 65 A C 2.164 179.800 177.584 0.087 0.000 1.181 65 A CA 2.078 54.206 52.037 0.151 0.000 0.620 65 A CB -0.452 18.686 19.000 0.230 0.000 0.821 65 A HN 0.550 nan 8.150 nan 0.000 0.443 66 M N -0.176 119.480 119.600 0.093 0.000 2.175 66 M HA -0.152 4.332 4.480 0.007 0.000 0.264 66 M C 2.178 178.516 176.300 0.062 0.000 1.063 66 M CA 2.124 57.467 55.300 0.072 0.000 1.119 66 M CB -0.561 32.092 32.600 0.089 0.000 1.377 66 M HN 0.587 nan 8.290 nan 0.000 0.415 67 Q N -0.141 119.697 119.800 0.062 0.000 2.096 67 Q HA -0.228 4.116 4.340 0.007 0.000 0.204 67 Q C 2.014 178.038 176.000 0.040 0.000 0.982 67 Q CA 2.246 58.078 55.803 0.049 0.000 0.850 67 Q CB -0.281 28.484 28.738 0.045 0.000 0.901 67 Q HN 0.623 nan 8.270 nan 0.000 0.422 68 M N 0.097 119.721 119.600 0.040 0.000 2.080 68 M HA -0.221 4.263 4.480 0.007 0.000 0.260 68 M C 2.293 178.606 176.300 0.022 0.000 1.068 68 M CA 1.233 56.549 55.300 0.028 0.000 1.109 68 M CB -0.374 32.244 32.600 0.031 0.000 1.342 68 M HN 0.284 nan 8.290 nan 0.000 0.405 69 L N 0.693 121.931 121.223 0.025 0.000 2.017 69 L HA -0.167 4.177 4.340 0.007 0.000 0.208 69 L C 2.273 179.167 176.870 0.040 0.000 1.073 69 L CA 1.921 56.771 54.840 0.017 0.000 0.745 69 L CB -0.668 41.392 42.059 0.003 0.000 0.894 69 L HN 0.091 nan 8.230 nan 0.000 0.432 70 K N 0.058 120.489 120.400 0.051 0.000 2.097 70 K HA -0.168 4.156 4.320 0.007 0.000 0.206 70 K C 2.017 178.645 176.600 0.046 0.000 1.049 70 K CA 1.598 57.924 56.287 0.066 0.000 0.933 70 K CB -0.279 32.260 32.500 0.065 0.000 0.717 70 K HN 0.554 nan 8.250 nan 0.000 0.442 71 E N 0.100 120.317 120.200 0.028 0.000 2.077 71 E HA -0.123 4.231 4.350 0.007 0.000 0.193 71 E C 1.951 178.547 176.600 -0.006 0.000 0.989 71 E CA 1.523 57.929 56.400 0.009 0.000 0.800 71 E CB -0.073 29.631 29.700 0.006 0.000 0.746 71 E HN 0.253 nan 8.360 nan 0.000 0.452 72 T N 1.335 115.888 114.554 -0.001 0.000 2.708 72 T HA -0.133 4.221 4.350 0.007 0.000 0.266 72 T C 1.984 176.665 174.700 -0.031 0.000 1.037 72 T CA 0.930 63.020 62.100 -0.018 0.000 1.146 72 T CB -0.217 68.651 68.868 -0.000 0.000 0.865 72 T HN 0.097 nan 8.240 nan 0.000 0.435 73 I N 1.593 122.189 120.570 0.044 0.000 2.163 73 I HA -0.252 3.923 4.170 0.007 0.000 0.243 73 I C 2.314 178.405 176.117 -0.043 0.000 1.085 73 I CA 1.527 62.892 61.300 0.109 0.000 1.347 73 I CB -0.522 37.646 38.000 0.279 0.000 1.044 73 I HN 0.328 nan 8.210 nan 0.000 0.408 74 N N 0.126 118.812 118.700 -0.024 0.000 2.166 74 N HA -0.204 4.540 4.740 0.007 0.000 0.186 74 N C 1.733 177.167 175.510 -0.127 0.000 1.019 74 N CA 1.071 54.087 53.050 -0.057 0.000 0.856 74 N CB -0.051 38.425 38.487 -0.019 0.000 0.993 74 N HN 0.408 nan 8.380 nan 0.000 0.426 75 E N 0.667 120.787 120.200 -0.134 0.000 2.051 75 E HA -0.150 4.204 4.350 0.007 0.000 0.192 75 E C 1.624 178.065 176.600 -0.265 0.000 0.991 75 E CA 0.802 57.112 56.400 -0.151 0.000 0.799 75 E CB 0.123 29.757 29.700 -0.111 0.000 0.748 75 E HN 0.282 nan 8.360 nan 0.000 0.449 76 E N 0.271 120.200 120.200 -0.451 0.000 2.150 76 E HA -0.109 4.245 4.350 0.007 0.000 0.193 76 E C 1.919 177.892 176.600 -1.044 0.000 0.985 76 E CA 0.907 56.799 56.400 -0.846 0.000 0.814 76 E CB -0.171 28.681 29.700 -1.415 0.000 0.752 76 E HN 0.245 nan 8.360 nan 0.000 0.466 77 A N 1.347 123.640 122.820 -0.878 0.000 1.897 77 A HA 0.001 4.325 4.320 0.007 0.000 0.215 77 A C 2.414 179.922 177.584 -0.126 0.000 1.181 77 A CA 1.713 53.442 52.037 -0.514 0.000 0.620 77 A CB -0.522 18.348 19.000 -0.218 0.000 0.821 77 A HN 0.249 nan 8.150 nan 0.000 0.443 78 A N -0.073 122.668 122.820 -0.133 0.000 1.883 78 A HA -0.220 4.104 4.320 0.007 0.000 0.217 78 A C 1.975 179.537 177.584 -0.036 0.000 1.186 78 A CA 2.240 54.244 52.037 -0.055 0.000 0.624 78 A CB -0.558 18.402 19.000 -0.066 0.000 0.822 78 A HN 0.557 nan 8.150 nan 0.000 0.444 79 E N -0.832 119.318 120.200 -0.083 0.000 2.110 79 E HA -0.195 4.159 4.350 0.007 0.000 0.193 79 E C 1.812 178.434 176.600 0.035 0.000 0.988 79 E CA 1.275 57.647 56.400 -0.048 0.000 0.804 79 E CB -0.360 29.294 29.700 -0.078 0.000 0.745 79 E HN 0.730 nan 8.360 nan 0.000 0.458 80 W N 1.350 122.613 121.300 -0.063 0.000 2.335 80 W HA -0.216 4.446 4.660 0.003 0.000 0.311 80 W C 0.896 177.481 176.519 0.111 0.000 1.213 80 W CA 1.940 59.355 57.345 0.118 0.000 1.274 80 W CB -0.270 29.324 29.460 0.224 0.000 1.148 80 W HN 0.121 nan 8.180 nan 0.000 0.498 81 D N -0.270 120.235 120.400 0.175 0.000 2.219 81 D HA -0.169 4.475 4.640 0.007 0.000 0.205 81 D C 2.184 178.456 176.300 -0.046 0.000 0.970 81 D CA 1.175 55.221 54.000 0.076 0.000 0.851 81 D CB -0.453 40.409 40.800 0.104 0.000 0.943 81 D HN 0.264 nan 8.370 nan 0.000 0.488 82 R N 0.355 120.816 120.500 -0.065 0.000 2.115 82 R HA 0.009 4.354 4.340 0.007 0.000 0.226 82 R C 2.149 178.338 176.300 -0.184 0.000 1.100 82 R CA 0.523 56.566 56.100 -0.096 0.000 0.980 82 R CB -0.028 30.227 30.300 -0.075 0.000 0.875 82 R HN 0.181 nan 8.270 nan 0.000 0.445 83 L N -0.779 120.269 121.223 -0.292 0.000 2.270 83 L HA -0.008 4.336 4.340 0.007 0.000 0.210 83 L C 0.614 176.971 176.870 -0.856 0.000 1.104 83 L CA 0.624 55.146 54.840 -0.531 0.000 0.804 83 L CB 0.037 41.740 42.059 -0.594 0.000 0.937 83 L HN 0.232 nan 8.230 nan 0.000 0.450 84 H N -0.060 118.734 119.070 -0.460 0.000 2.511 84 H HA 0.257 4.817 4.556 0.006 0.000 0.228 84 H C -2.365 172.818 175.328 -0.241 0.000 1.424 84 H CA -1.784 54.001 56.048 -0.439 0.000 1.321 84 H CB 0.314 29.627 29.762 -0.749 0.000 1.720 84 H HN 0.003 nan 8.280 nan 0.000 0.512 85 P HA -0.045 nan 4.420 nan 0.000 0.271 85 P C 0.858 178.175 177.300 0.029 0.000 1.233 85 P CA 0.053 63.151 63.100 -0.003 0.000 0.764 85 P CB 1.414 33.117 31.700 0.005 0.000 0.825 86 V N 5.868 125.812 119.914 0.050 0.000 2.720 86 V HA -0.080 4.044 4.120 0.007 0.000 0.307 86 V C 0.642 176.835 176.094 0.166 0.000 1.071 86 V CA 0.391 62.722 62.300 0.052 0.000 1.199 86 V CB -0.604 31.269 31.823 0.083 0.000 0.900 86 V HN 0.549 nan 8.190 nan 0.000 0.494 87 H N 4.591 123.689 119.070 0.047 0.000 2.508 87 H HA 0.403 4.964 4.556 0.008 0.000 0.358 87 H C 1.169 176.521 175.328 0.039 0.000 1.212 87 H CA -0.389 55.680 56.048 0.036 0.000 1.356 87 H CB 1.343 31.125 29.762 0.035 0.000 1.525 87 H HN 0.786 nan 8.280 nan 0.000 0.578 88 A N 2.195 125.109 122.820 0.156 0.000 2.019 88 A HA 0.068 4.392 4.320 0.007 0.000 0.219 88 A C 1.169 178.806 177.584 0.089 0.000 1.164 88 A CA 1.569 53.660 52.037 0.091 0.000 0.644 88 A CB -0.270 18.759 19.000 0.049 0.000 0.805 88 A HN 0.777 nan 8.150 nan 0.000 0.449 89 G N -2.003 106.862 108.800 0.108 0.000 2.608 89 G HA2 0.511 4.475 3.960 0.007 0.000 0.291 89 G HA3 0.511 4.475 3.960 0.007 0.000 0.291 89 G C -3.135 171.830 174.900 0.109 0.000 1.425 89 G CA -0.523 44.631 45.100 0.090 0.000 0.787 89 G HN 0.047 nan 8.290 nan 0.000 0.484 90 P HA 0.313 nan 4.420 nan 0.000 0.275 90 P C 0.921 178.271 177.300 0.084 0.000 1.270 90 P CA -0.532 62.621 63.100 0.087 0.000 0.791 90 P CB 1.287 33.027 31.700 0.066 0.000 1.089 91 I N -0.863 119.755 120.570 0.080 0.000 2.315 91 I HA -0.075 4.099 4.170 0.007 0.000 0.248 91 I C 1.272 177.421 176.117 0.054 0.000 1.117 91 I CA 1.396 62.741 61.300 0.075 0.000 1.404 91 I CB -0.301 37.742 38.000 0.071 0.000 1.071 91 I HN 0.395 nan 8.210 nan 0.000 0.419 92 A N -0.623 122.225 122.820 0.047 0.000 2.601 92 A HA 0.600 4.924 4.320 0.007 0.000 0.291 92 A C -2.681 174.922 177.584 0.031 0.000 1.075 92 A CA -1.070 50.989 52.037 0.035 0.000 0.671 92 A CB 0.284 19.303 19.000 0.032 0.000 1.277 92 A HN -0.207 nan 8.150 nan 0.000 0.417 93 P HA 0.327 nan 4.420 nan 0.000 0.262 93 P C 1.055 178.365 177.300 0.018 0.000 1.182 93 P CA 2.321 65.431 63.100 0.018 0.000 0.761 93 P CB 0.551 32.259 31.700 0.014 0.000 0.795 94 G N 1.227 110.035 108.800 0.013 0.000 2.213 94 G HA2 -0.176 3.789 3.960 0.007 0.000 0.236 94 G HA3 -0.176 3.789 3.960 0.007 0.000 0.236 94 G C 0.011 174.921 174.900 0.016 0.000 0.991 94 G CA -0.449 44.658 45.100 0.011 0.000 0.629 94 G HN 0.537 nan 8.290 nan 0.000 0.517 95 Q N 0.818 120.633 119.800 0.024 0.000 2.230 95 Q HA 0.637 4.981 4.340 0.007 0.000 0.248 95 Q C 0.953 176.963 176.000 0.017 0.000 0.915 95 Q CA -0.378 55.443 55.803 0.031 0.000 0.900 95 Q CB 1.053 29.817 28.738 0.044 0.000 1.229 95 Q HN 0.571 nan 8.270 nan 0.000 0.439 96 M N 2.101 121.702 119.600 0.002 0.000 2.245 96 M HA 0.140 4.624 4.480 0.007 0.000 0.330 96 M C 0.828 177.185 176.300 0.094 0.000 1.098 96 M CA 0.250 55.549 55.300 -0.001 0.000 1.172 96 M CB 0.152 32.733 32.600 -0.031 0.000 1.467 96 M HN 0.405 nan 8.290 nan 0.000 0.454 97 R N 1.360 121.950 120.500 0.151 0.000 2.615 97 R HA 0.235 4.579 4.340 0.007 0.000 0.270 97 R C -0.363 176.126 176.300 0.315 0.000 1.081 97 R CA -0.683 55.541 56.100 0.207 0.000 1.154 97 R CB 0.628 31.045 30.300 0.195 0.000 1.063 97 R HN 0.738 nan 8.270 nan 0.000 0.519 98 E N 3.018 123.305 120.200 0.145 0.000 2.344 98 E HA 0.152 4.506 4.350 0.007 0.000 0.270 98 E C -1.883 174.707 176.600 -0.016 0.000 1.021 98 E CA -2.090 54.327 56.400 0.028 0.000 0.887 98 E CB 0.724 30.401 29.700 -0.038 0.000 0.997 98 E HN 0.417 nan 8.360 nan 0.000 0.429 99 P HA 0.059 nan 4.420 nan 0.000 0.271 99 P C -1.116 176.157 177.300 -0.044 0.000 1.216 99 P CA -0.002 62.802 63.100 -0.494 0.000 0.776 99 P CB 0.688 31.645 31.700 -1.239 0.000 0.881 100 R N 1.386 121.896 120.500 0.017 0.000 2.541 100 R HA 0.477 4.821 4.340 0.007 0.000 0.263 100 R C 2.083 178.411 176.300 0.047 0.000 1.112 100 R CA -0.260 55.944 56.100 0.175 0.000 1.170 100 R CB -0.918 29.465 30.300 0.139 0.000 1.167 100 R HN 0.459 nan 8.270 nan 0.000 0.582 101 G N -0.170 108.773 108.800 0.238 0.000 2.440 101 G HA2 -0.315 3.649 3.960 0.007 0.000 0.218 101 G HA3 -0.315 3.649 3.960 0.007 0.000 0.218 101 G C 1.251 176.189 174.900 0.063 0.000 1.154 101 G CA 1.101 46.306 45.100 0.175 0.000 0.767 101 G HN 0.629 nan 8.290 nan 0.000 0.552 102 S N 0.589 116.310 115.700 0.035 0.000 2.453 102 S HA -0.055 4.419 4.470 0.007 0.000 0.231 102 S C 1.674 176.238 174.600 -0.060 0.000 1.005 102 S CA 1.411 59.606 58.200 -0.009 0.000 0.949 102 S CB -0.097 63.113 63.200 0.017 0.000 0.774 102 S HN 0.309 nan 8.310 nan 0.000 0.510 103 D N 2.084 122.444 120.400 -0.066 0.000 2.097 103 D HA 0.050 4.694 4.640 0.007 0.000 0.197 103 D C 1.903 178.075 176.300 -0.215 0.000 0.984 103 D CA 1.010 54.972 54.000 -0.062 0.000 0.826 103 D CB -0.355 40.423 40.800 -0.036 0.000 0.973 103 D HN 0.430 nan 8.370 nan 0.000 0.460 104 I N 1.253 121.567 120.570 -0.427 0.000 2.286 104 I HA -0.221 3.953 4.170 0.007 0.000 0.248 104 I C 2.205 177.873 176.117 -0.748 0.000 1.115 104 I CA 1.015 61.936 61.300 -0.632 0.000 1.392 104 I CB -0.135 37.299 38.000 -0.944 0.000 1.065 104 I HN -0.091 nan 8.210 nan 0.000 0.418 105 A N 0.221 122.633 122.820 -0.681 0.000 2.238 105 A HA 0.274 4.598 4.320 0.007 0.000 0.208 105 A C 1.841 179.040 177.584 -0.642 0.000 1.177 105 A CA 0.749 52.080 52.037 -1.176 0.000 0.804 105 A CB -0.715 18.006 19.000 -0.467 0.000 0.823 105 A HN 0.586 nan 8.150 nan 0.000 0.482 106 G N -1.011 107.593 108.800 -0.328 0.000 2.143 106 G HA2 -0.327 3.638 3.960 0.007 0.000 0.248 106 G HA3 -0.327 3.638 3.960 0.007 0.000 0.248 106 G C 0.898 175.775 174.900 -0.039 0.000 0.991 106 G CA 1.470 46.504 45.100 -0.110 0.000 0.689 106 G HN 1.261 nan 8.290 nan 0.000 0.522 107 T N -3.652 110.876 114.554 -0.044 0.000 3.037 107 T HA 0.267 4.621 4.350 0.007 0.000 0.251 107 T C 1.876 176.582 174.700 0.011 0.000 1.079 107 T CA 1.883 63.983 62.100 -0.000 0.000 1.067 107 T CB 0.153 69.026 68.868 0.008 0.000 0.948 107 T HN 1.071 nan 8.240 nan 0.000 0.496 108 T N -0.255 114.307 114.554 0.013 0.000 3.111 108 T HA 0.378 4.732 4.350 0.007 0.000 0.284 108 T C 0.444 175.176 174.700 0.052 0.000 0.983 108 T CA -0.120 61.999 62.100 0.032 0.000 0.900 108 T CB 0.017 68.909 68.868 0.040 0.000 1.132 108 T HN 0.458 nan 8.240 nan 0.000 0.531 109 S N 1.533 117.268 115.700 0.059 0.000 2.532 109 S HA 0.689 5.163 4.470 0.007 0.000 0.301 109 S C 0.080 174.685 174.600 0.007 0.000 1.083 109 S CA -0.605 57.643 58.200 0.080 0.000 1.025 109 S CB 1.528 64.876 63.200 0.246 0.000 1.056 109 S HN 0.473 nan 8.310 nan 0.000 0.494 110 T N 0.118 114.640 114.554 -0.053 0.000 2.882 110 T HA 0.365 4.719 4.350 0.007 0.000 0.287 110 T C 1.081 175.715 174.700 -0.110 0.000 1.014 110 T CA -0.762 61.291 62.100 -0.080 0.000 1.049 110 T CB 0.652 69.459 68.868 -0.102 0.000 1.001 110 T HN 0.565 nan 8.240 nan 0.000 0.525 111 L N 0.874 122.031 121.223 -0.111 0.000 2.079 111 L HA -0.071 4.274 4.340 0.007 0.000 0.210 111 L C 2.855 179.599 176.870 -0.211 0.000 1.081 111 L CA 2.038 56.785 54.840 -0.156 0.000 0.752 111 L CB -1.157 40.788 42.059 -0.190 0.000 0.896 111 L HN 0.985 nan 8.230 nan 0.000 0.433 112 Q N -0.552 119.127 119.800 -0.202 0.000 2.096 112 Q HA -0.266 4.078 4.340 0.007 0.000 0.204 112 Q C 2.025 177.847 176.000 -0.297 0.000 0.982 112 Q CA 2.202 57.874 55.803 -0.219 0.000 0.850 112 Q CB -0.183 28.449 28.738 -0.175 0.000 0.901 112 Q HN 0.689 nan 8.270 nan 0.000 0.422 113 E N 0.060 120.034 120.200 -0.376 0.000 2.077 113 E HA -0.228 4.126 4.350 0.007 0.000 0.193 113 E C 2.188 178.336 176.600 -0.754 0.000 0.989 113 E CA 1.403 57.365 56.400 -0.729 0.000 0.800 113 E CB -0.003 29.222 29.700 -0.792 0.000 0.746 113 E HN 0.491 nan 8.360 nan 0.000 0.452 114 Q N 0.358 119.977 119.800 -0.301 0.000 2.084 114 Q HA -0.150 4.195 4.340 0.007 0.000 0.202 114 Q C 2.266 178.252 176.000 -0.022 0.000 0.978 114 Q CA 1.143 56.956 55.803 0.016 0.000 0.844 114 Q CB -0.095 28.668 28.738 0.041 0.000 0.898 114 Q HN 0.332 nan 8.270 nan 0.000 0.426 115 I N 0.303 120.801 120.570 -0.121 0.000 2.226 115 I HA -0.225 3.949 4.170 0.007 0.000 0.245 115 I C 2.346 178.420 176.117 -0.072 0.000 1.100 115 I CA 1.158 62.408 61.300 -0.082 0.000 1.374 115 I CB -0.711 37.211 38.000 -0.131 0.000 1.057 115 I HN 0.309 nan 8.210 nan 0.000 0.413 116 G N 0.578 109.269 108.800 -0.182 0.000 2.476 116 G HA2 -0.243 3.721 3.960 0.007 0.000 0.218 116 G HA3 -0.243 3.721 3.960 0.007 0.000 0.218 116 G C 1.333 176.196 174.900 -0.061 0.000 1.164 116 G CA 0.477 45.470 45.100 -0.178 0.000 0.768 116 G HN 0.293 nan 8.290 nan 0.000 0.560 117 W N 0.612 121.888 121.300 -0.039 0.000 2.354 117 W HA 0.066 4.730 4.660 0.007 0.000 0.315 117 W C 2.820 179.338 176.519 -0.001 0.000 1.206 117 W CA 0.827 58.142 57.345 -0.051 0.000 1.290 117 W CB -1.038 28.365 29.460 -0.095 0.000 1.152 117 W HN 0.220 nan 8.180 nan 0.000 0.489 118 M N -0.107 119.621 119.600 0.213 0.000 2.374 118 M HA -0.107 4.377 4.480 0.007 0.000 0.264 118 M C 1.574 177.935 176.300 0.101 0.000 1.067 118 M CA 2.013 57.388 55.300 0.125 0.000 1.103 118 M CB -0.592 32.056 32.600 0.080 0.000 1.402 118 M HN -0.054 nan 8.290 nan 0.000 0.444 119 T N -4.430 110.185 114.554 0.102 0.000 3.092 119 T HA 0.098 4.452 4.350 0.007 0.000 0.258 119 T C 0.296 175.052 174.700 0.092 0.000 1.031 119 T CA -0.414 61.728 62.100 0.070 0.000 0.925 119 T CB -0.394 68.496 68.868 0.037 0.000 1.036 119 T HN 0.211 nan 8.240 nan 0.000 0.544 120 H N 2.642 121.739 119.070 0.045 0.000 2.836 120 H HA 0.259 4.819 4.556 0.006 0.000 0.368 120 H C 0.335 175.684 175.328 0.035 0.000 1.164 120 H CA 0.296 56.373 56.048 0.049 0.000 1.425 120 H CB 0.407 30.223 29.762 0.089 0.000 1.414 120 H HN 0.383 nan 8.280 nan 0.000 0.614 121 N N 4.678 123.072 118.700 -0.510 0.000 2.546 121 N HA 0.205 4.949 4.740 0.007 0.000 0.238 121 N C -2.685 172.725 175.510 -0.167 0.000 0.984 121 N CA -1.623 51.282 53.050 -0.241 0.000 0.935 121 N CB 0.851 39.205 38.487 -0.220 0.000 1.122 121 N HN 0.435 nan 8.380 nan 0.000 0.510 122 P HA 0.427 nan 4.420 nan 0.000 0.280 122 P C -2.913 174.454 177.300 0.111 0.000 1.272 122 P CA -1.644 61.474 63.100 0.030 0.000 0.819 122 P CB 0.318 32.042 31.700 0.040 0.000 1.122 123 P HA 0.112 nan 4.420 nan 0.000 0.264 123 P C -0.267 177.099 177.300 0.110 0.000 1.183 123 P CA 0.696 63.864 63.100 0.114 0.000 0.763 123 P CB 0.066 31.801 31.700 0.058 0.000 0.807 124 I N 6.330 126.977 120.570 0.129 0.000 2.282 124 I HA 0.168 4.342 4.170 0.007 0.000 0.290 124 I C -1.731 174.371 176.117 -0.026 0.000 1.090 124 I CA -1.918 59.399 61.300 0.028 0.000 1.231 124 I CB 1.073 39.075 38.000 0.002 0.000 1.434 124 I HN 0.156 nan 8.210 nan 0.000 0.487 125 P HA 0.036 nan 4.420 nan 0.000 0.219 125 P C 1.124 178.318 177.300 -0.176 0.000 1.832 125 P CA -0.123 62.929 63.100 -0.080 0.000 1.014 125 P CB 0.259 31.921 31.700 -0.062 0.000 1.939 126 V N 0.157 119.956 119.914 -0.193 0.000 2.407 126 V HA -0.072 4.052 4.120 0.007 0.000 0.248 126 V C 2.355 178.299 176.094 -0.249 0.000 1.055 126 V CA 2.096 64.197 62.300 -0.331 0.000 1.049 126 V CB -2.057 29.572 31.823 -0.323 0.000 0.662 126 V HN 0.272 nan 8.190 nan 0.000 0.455 127 G N -0.043 108.687 108.800 -0.117 0.000 2.418 127 G HA2 -0.192 3.772 3.960 0.007 0.000 0.217 127 G HA3 -0.192 3.772 3.960 0.007 0.000 0.217 127 G C 1.525 176.353 174.900 -0.121 0.000 1.158 127 G CA 0.908 45.964 45.100 -0.073 0.000 0.771 127 G HN 0.531 nan 8.290 nan 0.000 0.545 128 E N 0.429 120.544 120.200 -0.141 0.000 2.107 128 E HA -0.003 4.351 4.350 0.007 0.000 0.191 128 E C 2.642 179.121 176.600 -0.203 0.000 0.982 128 E CA 0.283 56.601 56.400 -0.136 0.000 0.809 128 E CB -0.199 29.442 29.700 -0.100 0.000 0.756 128 E HN 0.531 nan 8.360 nan 0.000 0.459 129 I N 0.501 120.879 120.570 -0.320 0.000 2.127 129 I HA -0.308 3.866 4.170 0.007 0.000 0.241 129 I C 2.485 178.090 176.117 -0.853 0.000 1.075 129 I CA 1.196 62.171 61.300 -0.541 0.000 1.334 129 I CB -0.411 37.163 38.000 -0.709 0.000 1.040 129 I HN 0.054 nan 8.210 nan 0.000 0.405 130 Y N 2.122 121.873 120.300 -0.913 0.000 2.165 130 Y HA -0.251 4.303 4.550 0.006 0.000 0.286 130 Y C 2.423 178.132 175.900 -0.317 0.000 1.155 130 Y CA 1.420 59.064 58.100 -0.760 0.000 1.164 130 Y CB -0.485 37.712 38.460 -0.438 0.000 0.978 130 Y HN 0.076 nan 8.280 nan 0.000 0.513 131 K N -0.265 120.044 120.400 -0.152 0.000 2.063 131 K HA -0.234 4.090 4.320 0.007 0.000 0.208 131 K C 2.351 178.964 176.600 0.022 0.000 1.048 131 K CA 1.640 57.916 56.287 -0.018 0.000 0.928 131 K CB -0.243 32.250 32.500 -0.013 0.000 0.713 131 K HN 0.232 nan 8.250 nan 0.000 0.442 132 R N 0.227 120.706 120.500 -0.036 0.000 2.091 132 R HA -0.175 4.169 4.340 0.007 0.000 0.238 132 R C 1.724 178.155 176.300 0.218 0.000 1.136 132 R CA 1.741 57.883 56.100 0.070 0.000 0.959 132 R CB -0.160 30.180 30.300 0.066 0.000 0.856 132 R HN 0.248 nan 8.270 nan 0.000 0.437 133 W N 0.789 122.115 121.300 0.043 0.000 2.358 133 W HA -0.064 4.599 4.660 0.006 0.000 0.303 133 W C 2.037 178.532 176.519 -0.039 0.000 1.208 133 W CA 0.364 57.735 57.345 0.043 0.000 1.274 133 W CB -0.837 28.704 29.460 0.136 0.000 1.138 133 W HN 0.138 nan 8.180 nan 0.000 0.515 134 I N -0.268 120.348 120.570 0.077 0.000 2.252 134 I HA -0.290 3.884 4.170 0.007 0.000 0.245 134 I C 2.283 178.277 176.117 -0.205 0.000 1.102 134 I CA 1.287 62.480 61.300 -0.180 0.000 1.385 134 I CB -0.631 37.080 38.000 -0.482 0.000 1.064 134 I HN -0.184 nan 8.210 nan 0.000 0.414 135 I N 0.459 120.958 120.570 -0.117 0.000 2.226 135 I HA -0.301 3.873 4.170 0.007 0.000 0.245 135 I C 2.458 178.563 176.117 -0.020 0.000 1.100 135 I CA 1.441 62.700 61.300 -0.069 0.000 1.374 135 I CB -0.270 37.755 38.000 0.041 0.000 1.057 135 I HN 0.189 nan 8.210 nan 0.000 0.413 136 L N 0.371 121.617 121.223 0.037 0.000 2.042 136 L HA -0.197 4.147 4.340 0.007 0.000 0.210 136 L C 2.678 179.551 176.870 0.004 0.000 1.076 136 L CA 1.737 56.600 54.840 0.038 0.000 0.749 136 L CB -1.215 40.891 42.059 0.078 0.000 0.893 136 L HN 0.342 nan 8.230 nan 0.000 0.432 137 G N -0.034 108.763 108.800 -0.004 0.000 2.446 137 G HA2 -0.228 3.736 3.960 0.007 0.000 0.217 137 G HA3 -0.228 3.736 3.960 0.007 0.000 0.217 137 G C 1.611 176.481 174.900 -0.050 0.000 1.168 137 G CA 0.707 45.792 45.100 -0.025 0.000 0.771 137 G HN 0.245 nan 8.290 nan 0.000 0.551 138 L N 0.338 121.508 121.223 -0.088 0.000 2.056 138 L HA -0.075 4.269 4.340 0.007 0.000 0.207 138 L C 2.783 179.617 176.870 -0.061 0.000 1.078 138 L CA 0.775 55.560 54.840 -0.091 0.000 0.749 138 L CB -0.464 41.516 42.059 -0.132 0.000 0.901 138 L HN 0.124 nan 8.230 nan 0.000 0.433 139 N N 0.593 119.264 118.700 -0.048 0.000 2.069 139 N HA -0.193 4.551 4.740 0.007 0.000 0.191 139 N C 1.741 177.216 175.510 -0.059 0.000 1.031 139 N CA 1.351 54.376 53.050 -0.042 0.000 0.852 139 N CB -0.202 38.273 38.487 -0.019 0.000 1.018 139 N HN 0.321 nan 8.380 nan 0.000 0.423 140 K N 0.510 120.883 120.400 -0.045 0.000 2.063 140 K HA -0.072 4.252 4.320 0.007 0.000 0.208 140 K C 2.136 178.697 176.600 -0.064 0.000 1.048 140 K CA 0.942 57.200 56.287 -0.048 0.000 0.928 140 K CB -0.221 32.262 32.500 -0.027 0.000 0.713 140 K HN 0.214 nan 8.250 nan 0.000 0.442 141 I N 0.948 121.492 120.570 -0.044 0.000 2.202 141 I HA -0.255 3.919 4.170 0.007 0.000 0.242 141 I C 2.501 178.577 176.117 -0.069 0.000 1.091 141 I CA 1.059 62.356 61.300 -0.005 0.000 1.368 141 I CB -0.526 37.505 38.000 0.052 0.000 1.058 141 I HN 0.037 nan 8.210 nan 0.000 0.410 142 V N -0.259 119.576 119.914 -0.132 0.000 2.343 142 V HA -0.234 3.891 4.120 0.007 0.000 0.247 142 V C 2.492 178.134 176.094 -0.753 0.000 1.051 142 V CA 1.456 63.554 62.300 -0.336 0.000 1.036 142 V CB -0.860 30.856 31.823 -0.179 0.000 0.654 142 V HN 0.302 nan 8.190 nan 0.000 0.451 143 R N -0.751 119.506 120.500 -0.405 0.000 2.091 143 R HA -0.077 4.267 4.340 0.007 0.000 0.238 143 R C 2.307 178.412 176.300 -0.325 0.000 1.136 143 R CA 2.234 58.135 56.100 -0.332 0.000 0.959 143 R CB -0.545 29.674 30.300 -0.134 0.000 0.856 143 R HN 0.492 nan 8.270 nan 0.000 0.437 144 M N -1.012 118.446 119.600 -0.235 0.000 2.175 144 M HA -0.059 4.425 4.480 0.007 0.000 0.264 144 M C -0.362 175.909 176.300 -0.048 0.000 1.063 144 M CA 1.201 56.440 55.300 -0.102 0.000 1.119 144 M CB 0.057 32.620 32.600 -0.060 0.000 1.377 144 M HN 0.096 nan 8.290 nan 0.000 0.415 145 Y N 0.000 120.270 120.300 -0.049 0.000 2.660 145 Y HA 0.000 4.554 4.550 0.007 0.000 0.201 145 Y CA 0.000 57.999 58.100 -0.169 0.000 1.940 145 Y CB 0.000 38.388 38.460 -0.119 0.000 1.050 145 Y HN 0.000 nan 8.280 nan 0.000 0.758