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 1m9e_1_C DATA FIRST_RESID 1 DATA SEQUENCE PIVQNLQGQM VHQAISPRTL NAWVKVVEEK AFSPEVIPMF SALSEGATPQ DATA SEQUENCE DLNTMLNTVG GHQAAMQMLK ETINEEAAEW DRLHPVAAGP IAPGQMREPR DATA SEQUENCE GSDIAGTTST LQEQIGWMTH NPPIPVGEIY KRWIILGLNK IVRMYS 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 0.000 177.261 177.300 -0.066 0.000 1.155 1 P CA 0.000 63.063 63.100 -0.062 0.000 0.800 1 P CB 0.000 31.647 31.700 -0.088 0.000 0.726 2 I N 0.884 121.453 120.570 -0.003 0.000 2.428 2 I HA 0.674 4.846 4.170 0.002 0.000 0.296 2 I C 0.158 176.262 176.117 -0.022 0.000 0.985 2 I CA -0.845 60.459 61.300 0.008 0.000 1.260 2 I CB 1.567 39.592 38.000 0.042 0.000 1.389 2 I HN 0.283 nan 8.210 nan 0.000 0.484 3 V N 2.476 122.375 119.914 -0.024 0.000 3.202 3 V HA 0.523 4.645 4.120 0.002 0.000 0.306 3 V C -1.378 174.706 176.094 -0.017 0.000 1.283 3 V CA -1.046 61.237 62.300 -0.028 0.000 1.065 3 V CB 1.795 33.593 31.823 -0.043 0.000 1.079 3 V HN 0.761 nan 8.190 nan 0.000 0.448 4 Q N 2.341 122.132 119.800 -0.016 0.000 2.243 4 Q HA 0.507 4.849 4.340 0.002 0.000 0.252 4 Q C -0.117 175.875 176.000 -0.013 0.000 0.909 4 Q CA -0.501 55.295 55.803 -0.012 0.000 0.922 4 Q CB 0.735 29.466 28.738 -0.011 0.000 1.215 4 Q HN 0.891 nan 8.270 nan 0.000 0.427 5 N N 2.287 120.981 118.700 -0.010 0.000 2.413 5 N HA 0.047 4.788 4.740 0.002 0.000 0.266 5 N C 0.154 175.658 175.510 -0.010 0.000 1.238 5 N CA -0.593 52.451 53.050 -0.010 0.000 0.972 5 N CB 0.790 39.274 38.487 -0.006 0.000 1.210 5 N HN 0.701 nan 8.380 nan 0.000 0.547 6 L N -0.095 121.123 121.223 -0.009 0.000 2.450 6 L HA -0.107 4.234 4.340 0.002 0.000 0.224 6 L C 1.545 178.410 176.870 -0.008 0.000 1.149 6 L CA 1.653 56.488 54.840 -0.009 0.000 0.816 6 L CB -0.298 41.756 42.059 -0.008 0.000 0.932 6 L HN 0.602 nan 8.230 nan 0.000 0.449 7 Q N -0.860 118.936 119.800 -0.007 0.000 2.319 7 Q HA 0.387 4.728 4.340 0.002 0.000 0.209 7 Q C 1.307 177.302 176.000 -0.007 0.000 0.884 7 Q CA 0.604 56.403 55.803 -0.007 0.000 0.938 7 Q CB 0.780 29.514 28.738 -0.006 0.000 1.098 7 Q HN 0.382 nan 8.270 nan 0.000 0.517 8 G N -0.385 108.411 108.800 -0.008 0.000 2.163 8 G HA2 -0.191 3.770 3.960 0.002 0.000 0.213 8 G HA3 -0.191 3.770 3.960 0.002 0.000 0.213 8 G C -0.213 174.682 174.900 -0.008 0.000 0.991 8 G CA -0.496 44.599 45.100 -0.008 0.000 0.653 8 G HN 0.098 nan 8.290 nan 0.000 0.518 9 Q N 0.524 120.319 119.800 -0.007 0.000 2.243 9 Q HA 0.552 4.893 4.340 0.002 0.000 0.252 9 Q C 0.733 176.732 176.000 -0.002 0.000 0.909 9 Q CA -0.462 55.338 55.803 -0.005 0.000 0.922 9 Q CB 0.997 29.732 28.738 -0.005 0.000 1.215 9 Q HN 0.316 nan 8.270 nan 0.000 0.427 10 M N 2.589 122.190 119.600 0.001 0.000 2.251 10 M HA 0.215 4.696 4.480 0.002 0.000 0.346 10 M C 0.045 176.355 176.300 0.017 0.000 1.499 10 M CA -0.014 55.290 55.300 0.007 0.000 1.128 10 M CB -0.291 32.315 32.600 0.010 0.000 1.809 10 M HN 0.377 nan 8.290 nan 0.000 0.464 11 V N 3.565 123.491 119.914 0.021 0.000 3.160 11 V HA 0.459 4.581 4.120 0.002 0.000 0.310 11 V C -0.734 175.401 176.094 0.068 0.000 1.181 11 V CA -0.834 61.492 62.300 0.044 0.000 1.047 11 V CB 2.455 34.297 31.823 0.032 0.000 1.068 11 V HN 0.879 nan 8.190 nan 0.000 0.441 12 H N 2.310 121.370 119.070 -0.016 0.000 2.582 12 H HA 0.448 5.005 4.556 0.002 0.000 0.345 12 H C -0.737 174.582 175.328 -0.016 0.000 1.104 12 H CA 0.000 56.038 56.048 -0.016 0.000 1.390 12 H CB 1.357 31.109 29.762 -0.017 0.000 1.461 12 H HN 0.695 nan 8.280 nan 0.000 0.551 13 Q N 1.756 121.132 119.800 -0.706 0.000 2.375 13 Q HA 0.508 4.849 4.340 0.002 0.000 0.271 13 Q C -1.078 174.461 176.000 -0.768 0.000 1.074 13 Q CA -0.997 54.471 55.803 -0.558 0.000 0.808 13 Q CB 2.362 30.938 28.738 -0.270 0.000 1.327 13 Q HN 0.806 nan 8.270 nan 0.000 0.441 14 A N 1.910 124.505 122.820 -0.374 0.000 2.406 14 A HA 0.262 4.584 4.320 0.002 0.000 0.243 14 A C -0.265 177.241 177.584 -0.130 0.000 1.082 14 A CA -0.316 51.621 52.037 -0.165 0.000 0.786 14 A CB 0.162 19.150 19.000 -0.021 0.000 1.029 14 A HN 0.663 nan 8.150 nan 0.000 0.495 15 I N 1.479 122.014 120.570 -0.059 0.000 2.556 15 I HA 0.179 4.351 4.170 0.002 0.000 0.284 15 I C 0.913 177.010 176.117 -0.035 0.000 1.114 15 I CA 0.371 61.641 61.300 -0.049 0.000 1.418 15 I CB 0.770 38.758 38.000 -0.020 0.000 1.394 15 I HN 0.579 nan 8.210 nan 0.000 0.552 16 S N 9.167 124.842 115.700 -0.042 0.000 2.549 16 S HA 0.308 4.779 4.470 0.002 0.000 0.283 16 S C -1.459 173.140 174.600 -0.003 0.000 1.320 16 S CA -0.858 57.327 58.200 -0.025 0.000 1.058 16 S CB 0.602 63.785 63.200 -0.028 0.000 0.882 16 S HN 0.618 nan 8.310 nan 0.000 0.498 17 P HA -0.008 nan 4.420 nan 0.000 0.225 17 P C 1.076 178.391 177.300 0.026 0.000 1.156 17 P CA 0.732 63.845 63.100 0.022 0.000 0.787 17 P CB 0.141 31.853 31.700 0.019 0.000 0.802 18 R N -0.494 120.015 120.500 0.014 0.000 2.073 18 R HA -0.016 4.325 4.340 0.002 0.000 0.229 18 R C 2.328 178.643 176.300 0.024 0.000 1.120 18 R CA 1.691 57.801 56.100 0.016 0.000 0.967 18 R CB -1.065 29.239 30.300 0.005 0.000 0.862 18 R HN 0.147 nan 8.270 nan 0.000 0.436 19 T N 1.739 116.303 114.554 0.016 0.000 2.788 19 T HA -0.070 4.282 4.350 0.002 0.000 0.268 19 T C 1.862 176.604 174.700 0.071 0.000 1.044 19 T CA 0.913 63.028 62.100 0.023 0.000 1.139 19 T CB -0.121 68.737 68.868 -0.015 0.000 0.867 19 T HN 0.115 nan 8.240 nan 0.000 0.454 20 L N 1.209 122.476 121.223 0.073 0.000 2.013 20 L HA -0.176 4.165 4.340 0.002 0.000 0.212 20 L C 2.681 179.655 176.870 0.174 0.000 1.073 20 L CA 1.252 56.178 54.840 0.143 0.000 0.753 20 L CB -0.643 41.482 42.059 0.110 0.000 0.890 20 L HN 0.272 nan 8.230 nan 0.000 0.432 21 N N -0.056 118.703 118.700 0.098 0.000 2.166 21 N HA -0.143 4.598 4.740 0.002 0.000 0.186 21 N C 1.840 177.385 175.510 0.060 0.000 1.019 21 N CA 1.447 54.535 53.050 0.065 0.000 0.856 21 N CB -0.078 38.432 38.487 0.037 0.000 0.993 21 N HN 0.332 nan 8.380 nan 0.000 0.426 22 A N 1.216 124.084 122.820 0.079 0.000 1.902 22 A HA -0.172 4.149 4.320 0.002 0.000 0.217 22 A C 2.080 179.733 177.584 0.117 0.000 1.181 22 A CA 1.069 53.152 52.037 0.075 0.000 0.623 22 A CB -1.171 17.873 19.000 0.073 0.000 0.818 22 A HN 0.634 nan 8.150 nan 0.000 0.443 23 W N 0.671 121.960 121.300 -0.018 0.000 2.358 23 W HA -0.163 4.498 4.660 0.002 0.000 0.303 23 W C 1.654 178.164 176.519 -0.015 0.000 1.208 23 W CA 1.836 59.177 57.345 -0.007 0.000 1.274 23 W CB -0.164 29.306 29.460 0.016 0.000 1.138 23 W HN 0.187 nan 8.180 nan 0.000 0.515 24 V N 1.791 121.621 119.914 -0.139 0.000 2.332 24 V HA -0.332 3.789 4.120 0.002 0.000 0.248 24 V C 2.442 178.378 176.094 -0.264 0.000 1.055 24 V CA 2.288 64.430 62.300 -0.264 0.000 1.038 24 V CB -0.816 30.964 31.823 -0.071 0.000 0.651 24 V HN 0.136 nan 8.190 nan 0.000 0.450 25 K N -0.672 119.635 120.400 -0.156 0.000 2.097 25 K HA -0.088 4.233 4.320 0.002 0.000 0.205 25 K C 2.063 178.555 176.600 -0.180 0.000 1.050 25 K CA 1.090 57.300 56.287 -0.128 0.000 0.938 25 K CB -0.229 32.234 32.500 -0.062 0.000 0.718 25 K HN 0.336 nan 8.250 nan 0.000 0.442 26 V N 0.950 120.734 119.914 -0.217 0.000 2.295 26 V HA -0.218 3.903 4.120 0.002 0.000 0.246 26 V C 2.214 178.047 176.094 -0.435 0.000 1.049 26 V CA 1.513 63.663 62.300 -0.251 0.000 1.024 26 V CB -0.205 31.514 31.823 -0.174 0.000 0.648 26 V HN 0.072 nan 8.190 nan 0.000 0.447 27 V N -0.460 119.033 119.914 -0.702 0.000 2.453 27 V HA -0.209 3.913 4.120 0.002 0.000 0.247 27 V C 2.357 178.180 176.094 -0.452 0.000 1.048 27 V CA 1.708 63.531 62.300 -0.795 0.000 1.049 27 V CB -0.619 30.589 31.823 -1.026 0.000 0.672 27 V HN 0.598 nan 8.190 nan 0.000 0.457 28 E N -0.045 119.969 120.200 -0.310 0.000 2.077 28 E HA -0.270 4.081 4.350 0.002 0.000 0.193 28 E C 2.255 178.782 176.600 -0.121 0.000 0.989 28 E CA 1.589 57.898 56.400 -0.153 0.000 0.800 28 E CB -0.028 29.601 29.700 -0.119 0.000 0.746 28 E HN 0.658 nan 8.360 nan 0.000 0.452 29 E N 0.220 120.332 120.200 -0.146 0.000 2.076 29 E HA -0.065 4.286 4.350 0.002 0.000 0.190 29 E C 1.347 177.888 176.600 -0.100 0.000 0.979 29 E CA 0.811 57.151 56.400 -0.101 0.000 0.807 29 E CB 0.324 29.971 29.700 -0.089 0.000 0.761 29 E HN -0.014 nan 8.360 nan 0.000 0.454 30 K N -0.547 119.752 120.400 -0.168 0.000 2.374 30 K HA 0.305 4.626 4.320 0.002 0.000 0.202 30 K C 0.421 176.873 176.600 -0.247 0.000 1.040 30 K CA 0.313 56.502 56.287 -0.163 0.000 1.085 30 K CB 1.318 33.725 32.500 -0.155 0.000 0.873 30 K HN 0.121 nan 8.250 nan 0.000 0.539 31 A N 1.627 124.231 122.820 -0.360 0.000 5.695 31 A HA -0.280 4.042 4.320 0.002 0.000 0.297 31 A C -0.090 176.855 177.584 -1.065 0.000 1.947 31 A CA 1.168 52.837 52.037 -0.614 0.000 0.717 31 A CB -1.361 17.586 19.000 -0.087 0.000 1.252 31 A HN 0.299 nan 8.150 nan 0.000 0.378 32 F N 1.344 120.667 119.950 -1.044 0.000 2.848 32 F HA 0.455 4.983 4.527 0.002 0.000 0.321 32 F C 1.310 176.841 175.800 -0.448 0.000 1.281 32 F CA 0.533 58.036 58.000 -0.829 0.000 1.209 32 F CB 0.562 38.926 39.000 -1.060 0.000 1.152 32 F HN 0.792 nan 8.300 nan 0.000 0.521 33 S N 0.204 115.813 115.700 -0.153 0.000 2.584 33 S HA 0.196 4.667 4.470 0.002 0.000 0.270 33 S C -1.421 173.190 174.600 0.018 0.000 1.346 33 S CA -0.972 57.229 58.200 0.002 0.000 1.018 33 S CB 1.256 64.447 63.200 -0.016 0.000 0.899 33 S HN 0.069 nan 8.310 nan 0.000 0.542 34 P HA -0.205 nan 4.420 nan 0.000 0.217 34 P C 1.083 178.413 177.300 0.050 0.000 1.158 34 P CA 1.913 65.044 63.100 0.052 0.000 0.887 34 P CB -0.206 31.522 31.700 0.047 0.000 0.792 35 E N -0.393 119.828 120.200 0.035 0.000 2.401 35 E HA -0.100 4.252 4.350 0.002 0.000 0.199 35 E C 1.829 178.467 176.600 0.064 0.000 1.023 35 E CA 1.132 57.557 56.400 0.041 0.000 0.859 35 E CB -0.768 28.946 29.700 0.024 0.000 0.780 35 E HN 0.279 nan 8.360 nan 0.000 0.523 36 V N -0.812 119.137 119.914 0.058 0.000 2.759 36 V HA -0.199 3.923 4.120 0.002 0.000 0.256 36 V C 2.025 178.262 176.094 0.238 0.000 1.080 36 V CA 1.078 63.459 62.300 0.134 0.000 1.101 36 V CB -0.645 31.204 31.823 0.044 0.000 0.698 36 V HN 0.169 nan 8.190 nan 0.000 0.477 37 I N 1.342 122.011 120.570 0.165 0.000 2.113 37 I HA -0.075 4.096 4.170 0.002 0.000 0.238 37 I C 0.389 176.603 176.117 0.160 0.000 1.070 37 I CA 1.876 63.273 61.300 0.161 0.000 1.332 37 I CB -1.852 36.208 38.000 0.100 0.000 1.044 37 I HN 0.338 nan 8.210 nan 0.000 0.402 38 P HA -0.153 nan 4.420 nan 0.000 0.222 38 P C 1.708 179.058 177.300 0.083 0.000 1.147 38 P CA 1.515 64.663 63.100 0.081 0.000 0.790 38 P CB -0.059 31.674 31.700 0.055 0.000 0.780 39 M N -1.851 117.829 119.600 0.133 0.000 2.193 39 M HA -0.030 4.452 4.480 0.002 0.000 0.265 39 M C 2.139 178.501 176.300 0.104 0.000 1.071 39 M CA 1.071 56.453 55.300 0.136 0.000 1.140 39 M CB -1.575 31.153 32.600 0.213 0.000 1.369 39 M HN -0.108 nan 8.290 nan 0.000 0.423 40 F N 1.067 121.019 119.950 0.003 0.000 2.126 40 F HA -0.237 4.291 4.527 0.002 0.000 0.299 40 F C 2.836 178.496 175.800 -0.233 0.000 1.096 40 F CA 1.999 59.814 58.000 -0.309 0.000 1.255 40 F CB -0.374 38.417 39.000 -0.348 0.000 0.997 40 F HN 0.159 nan 8.300 nan 0.000 0.479 41 S N -0.239 115.427 115.700 -0.058 0.000 2.387 41 S HA -0.068 4.404 4.470 0.002 0.000 0.226 41 S C 2.200 176.694 174.600 -0.176 0.000 1.026 41 S CA 0.977 59.110 58.200 -0.112 0.000 0.972 41 S CB -0.658 62.558 63.200 0.027 0.000 0.814 41 S HN 0.451 nan 8.310 nan 0.000 0.477 42 A N 0.990 123.738 122.820 -0.119 0.000 1.968 42 A HA 0.270 4.591 4.320 0.002 0.000 0.217 42 A C 2.005 179.501 177.584 -0.147 0.000 1.169 42 A CA 0.797 52.774 52.037 -0.100 0.000 0.638 42 A CB -0.508 18.465 19.000 -0.045 0.000 0.812 42 A HN 0.570 nan 8.150 nan 0.000 0.446 43 L N 0.260 121.353 121.223 -0.217 0.000 2.554 43 L HA 0.006 4.348 4.340 0.002 0.000 0.226 43 L C 1.857 178.523 176.870 -0.340 0.000 1.137 43 L CA 0.997 55.694 54.840 -0.238 0.000 0.863 43 L CB 0.097 42.025 42.059 -0.220 0.000 0.985 43 L HN 0.526 nan 8.230 nan 0.000 0.451 44 S N -2.674 112.765 115.700 -0.434 0.000 2.663 44 S HA 0.145 4.616 4.470 0.002 0.000 0.243 44 S C 0.423 174.863 174.600 -0.267 0.000 1.009 44 S CA -0.594 57.337 58.200 -0.449 0.000 0.988 44 S CB 0.006 62.702 63.200 -0.839 0.000 0.896 44 S HN 0.040 nan 8.310 nan 0.000 0.502 45 E N 2.086 122.169 120.200 -0.194 0.000 2.729 45 E HA 0.254 4.605 4.350 0.002 0.000 0.246 45 E C 1.326 177.863 176.600 -0.104 0.000 0.984 45 E CA 1.268 57.593 56.400 -0.127 0.000 0.951 45 E CB 0.024 29.666 29.700 -0.096 0.000 0.914 45 E HN 0.718 nan 8.360 nan 0.000 0.509 46 G N 2.502 111.253 108.800 -0.083 0.000 2.162 46 G HA2 -0.316 3.645 3.960 0.002 0.000 0.260 46 G HA3 -0.316 3.645 3.960 0.002 0.000 0.260 46 G C 0.538 175.407 174.900 -0.050 0.000 0.976 46 G CA 0.261 45.327 45.100 -0.056 0.000 0.655 46 G HN 0.818 nan 8.290 nan 0.000 0.533 47 A N 0.594 123.367 122.820 -0.079 0.000 2.498 47 A HA 0.619 4.940 4.320 0.002 0.000 0.239 47 A C 1.169 178.746 177.584 -0.012 0.000 1.068 47 A CA 1.205 53.202 52.037 -0.066 0.000 0.766 47 A CB 0.116 19.039 19.000 -0.128 0.000 1.003 47 A HN 1.811 nan 8.150 nan 0.000 0.497 48 T N 0.576 115.151 114.554 0.036 0.000 2.828 48 T HA 0.379 4.730 4.350 0.002 0.000 0.290 48 T C -1.936 172.810 174.700 0.077 0.000 1.019 48 T CA -1.209 60.928 62.100 0.061 0.000 1.031 48 T CB 0.571 69.491 68.868 0.086 0.000 1.001 48 T HN 0.330 nan 8.240 nan 0.000 0.531 49 P HA -0.137 nan 4.420 nan 0.000 0.216 49 P C 1.807 179.203 177.300 0.161 0.000 1.150 49 P CA 1.029 64.238 63.100 0.182 0.000 0.837 49 P CB 0.025 31.710 31.700 -0.025 0.000 0.786 50 Q N -0.144 119.708 119.800 0.086 0.000 2.061 50 Q HA -0.234 4.107 4.340 0.002 0.000 0.204 50 Q C 1.554 177.612 176.000 0.096 0.000 0.984 50 Q CA 1.880 57.731 55.803 0.081 0.000 0.846 50 Q CB -0.509 28.259 28.738 0.050 0.000 0.902 50 Q HN 0.182 nan 8.270 nan 0.000 0.421 51 D N 0.418 120.869 120.400 0.084 0.000 2.104 51 D HA -0.167 4.474 4.640 0.002 0.000 0.194 51 D C 2.091 178.411 176.300 0.033 0.000 0.994 51 D CA 1.067 55.097 54.000 0.050 0.000 0.830 51 D CB -0.300 40.507 40.800 0.012 0.000 0.959 51 D HN 0.308 nan 8.370 nan 0.000 0.452 52 L N 0.923 122.179 121.223 0.054 0.000 2.042 52 L HA -0.200 4.142 4.340 0.002 0.000 0.210 52 L C 2.091 179.035 176.870 0.122 0.000 1.076 52 L CA 0.991 55.865 54.840 0.058 0.000 0.749 52 L CB -0.513 41.559 42.059 0.022 0.000 0.893 52 L HN -0.003 nan 8.230 nan 0.000 0.432 53 N N -0.746 118.067 118.700 0.189 0.000 2.223 53 N HA -0.136 4.606 4.740 0.002 0.000 0.185 53 N C 1.844 177.438 175.510 0.141 0.000 1.016 53 N CA 1.664 54.824 53.050 0.184 0.000 0.863 53 N CB -0.408 38.195 38.487 0.194 0.000 0.983 53 N HN 0.299 nan 8.380 nan 0.000 0.429 54 T N 1.360 115.982 114.554 0.114 0.000 2.904 54 T HA 0.054 4.405 4.350 0.002 0.000 0.267 54 T C 2.047 176.830 174.700 0.138 0.000 1.059 54 T CA 0.744 62.909 62.100 0.108 0.000 1.137 54 T CB 0.015 68.931 68.868 0.081 0.000 0.879 54 T HN 0.200 nan 8.240 nan 0.000 0.467 55 M N 0.448 120.117 119.600 0.115 0.000 2.099 55 M HA 0.033 4.515 4.480 0.002 0.000 0.262 55 M C 2.185 178.704 176.300 0.365 0.000 1.067 55 M CA 1.526 56.911 55.300 0.143 0.000 1.124 55 M CB -0.560 31.952 32.600 -0.147 0.000 1.353 55 M HN 0.173 nan 8.290 nan 0.000 0.410 56 L N 0.151 121.544 121.223 0.285 0.000 2.046 56 L HA -0.229 4.112 4.340 0.002 0.000 0.208 56 L C 1.993 179.025 176.870 0.271 0.000 1.077 56 L CA 0.966 55.987 54.840 0.302 0.000 0.747 56 L CB -0.878 41.284 42.059 0.170 0.000 0.896 56 L HN 0.366 nan 8.230 nan 0.000 0.432 57 N N -0.478 118.348 118.700 0.209 0.000 2.453 57 N HA -0.118 4.623 4.740 0.002 0.000 0.183 57 N C 1.837 177.447 175.510 0.166 0.000 1.041 57 N CA 1.575 54.724 53.050 0.165 0.000 0.900 57 N CB -0.275 38.290 38.487 0.130 0.000 0.961 57 N HN 0.445 nan 8.380 nan 0.000 0.443 58 T N -2.483 112.199 114.554 0.213 0.000 3.085 58 T HA 0.066 4.417 4.350 0.002 0.000 0.263 58 T C 0.859 175.644 174.700 0.141 0.000 1.127 58 T CA -0.006 62.201 62.100 0.177 0.000 1.103 58 T CB -0.324 68.671 68.868 0.211 0.000 0.921 58 T HN -0.215 nan 8.240 nan 0.000 0.510 59 V N 2.102 122.128 119.914 0.185 0.000 2.572 59 V HA 0.527 4.648 4.120 0.002 0.000 0.291 59 V C 1.189 177.360 176.094 0.128 0.000 1.039 59 V CA -0.472 61.908 62.300 0.132 0.000 1.055 59 V CB 0.535 32.500 31.823 0.236 0.000 0.969 59 V HN 0.563 nan 8.190 nan 0.000 0.482 60 G N 2.937 111.795 108.800 0.097 0.000 2.348 60 G HA2 0.596 4.557 3.960 0.002 0.000 0.312 60 G HA3 0.596 4.557 3.960 0.002 0.000 0.312 60 G C 0.408 175.378 174.900 0.117 0.000 1.126 60 G CA 0.405 45.556 45.100 0.084 0.000 0.865 60 G HN 1.437 nan 8.290 nan 0.000 0.474 61 G N 1.724 110.563 108.800 0.065 0.000 2.562 61 G HA2 -0.168 3.794 3.960 0.002 0.000 0.250 61 G HA3 -0.168 3.794 3.960 0.002 0.000 0.250 61 G C 0.419 175.384 174.900 0.109 0.000 1.269 61 G CA 0.123 45.219 45.100 -0.006 0.000 0.919 61 G HN 1.803 nan 8.290 nan 0.000 0.574 62 H N -0.973 118.186 119.070 0.149 0.000 2.655 62 H HA -0.192 4.365 4.556 0.003 0.000 0.313 62 H C 1.956 177.366 175.328 0.137 0.000 1.141 62 H CA 1.580 57.758 56.048 0.216 0.000 1.138 62 H CB -1.288 28.703 29.762 0.382 0.000 1.446 62 H HN 0.617 nan 8.280 nan 0.000 0.415 63 Q N 0.301 120.185 119.800 0.141 0.000 2.135 63 Q HA -0.051 4.291 4.340 0.002 0.000 0.204 63 Q C 2.559 178.607 176.000 0.080 0.000 0.981 63 Q CA 2.023 57.882 55.803 0.094 0.000 0.856 63 Q CB -0.015 28.755 28.738 0.054 0.000 0.902 63 Q HN 0.652 nan 8.270 nan 0.000 0.425 64 A N 0.195 123.066 122.820 0.085 0.000 1.873 64 A HA -0.058 4.263 4.320 0.002 0.000 0.215 64 A C 2.225 179.840 177.584 0.051 0.000 1.186 64 A CA 1.604 53.675 52.037 0.057 0.000 0.616 64 A CB -0.961 18.068 19.000 0.048 0.000 0.823 64 A HN 0.392 nan 8.150 nan 0.000 0.442 65 A N -0.997 121.880 122.820 0.095 0.000 1.898 65 A HA -0.082 4.240 4.320 0.002 0.000 0.216 65 A C 2.136 179.657 177.584 -0.105 0.000 1.181 65 A CA 1.920 53.957 52.037 0.000 0.000 0.620 65 A CB -0.455 18.544 19.000 -0.002 0.000 0.819 65 A HN 0.405 nan 8.150 nan 0.000 0.442 66 M N -0.616 118.962 119.600 -0.036 0.000 2.175 66 M HA -0.146 4.336 4.480 0.002 0.000 0.264 66 M C 2.247 178.540 176.300 -0.012 0.000 1.063 66 M CA 1.784 57.067 55.300 -0.028 0.000 1.119 66 M CB -1.361 31.271 32.600 0.053 0.000 1.377 66 M HN 0.721 nan 8.290 nan 0.000 0.415 67 Q N 0.022 119.825 119.800 0.005 0.000 2.046 67 Q HA -0.172 4.169 4.340 0.002 0.000 0.200 67 Q C 2.164 178.160 176.000 -0.007 0.000 0.975 67 Q CA 1.598 57.406 55.803 0.007 0.000 0.836 67 Q CB -0.111 28.635 28.738 0.014 0.000 0.896 67 Q HN 0.503 nan 8.270 nan 0.000 0.428 68 M N 0.024 119.613 119.600 -0.020 0.000 2.175 68 M HA -0.145 4.337 4.480 0.002 0.000 0.264 68 M C 1.887 178.160 176.300 -0.045 0.000 1.063 68 M CA 1.037 56.320 55.300 -0.028 0.000 1.119 68 M CB -0.042 32.541 32.600 -0.028 0.000 1.377 68 M HN 0.420 nan 8.290 nan 0.000 0.415 69 L N 1.072 122.251 121.223 -0.074 0.000 1.994 69 L HA -0.175 4.166 4.340 0.002 0.000 0.208 69 L C 2.061 178.915 176.870 -0.027 0.000 1.071 69 L CA 2.011 56.800 54.840 -0.086 0.000 0.745 69 L CB -0.834 41.139 42.059 -0.143 0.000 0.892 69 L HN 0.246 nan 8.230 nan 0.000 0.431 70 K N -0.535 119.862 120.400 -0.005 0.000 2.074 70 K HA -0.264 4.057 4.320 0.002 0.000 0.209 70 K C 2.031 178.645 176.600 0.023 0.000 1.048 70 K CA 1.630 57.935 56.287 0.032 0.000 0.926 70 K CB -0.289 32.234 32.500 0.038 0.000 0.713 70 K HN 0.323 nan 8.250 nan 0.000 0.444 71 E N 0.929 121.131 120.200 0.003 0.000 2.058 71 E HA -0.165 4.186 4.350 0.002 0.000 0.194 71 E C 1.817 178.406 176.600 -0.019 0.000 0.997 71 E CA 2.077 58.472 56.400 -0.008 0.000 0.801 71 E CB -0.414 29.279 29.700 -0.012 0.000 0.746 71 E HN 0.167 nan 8.360 nan 0.000 0.450 72 T N 0.662 115.204 114.554 -0.020 0.000 2.746 72 T HA -0.092 4.260 4.350 0.002 0.000 0.267 72 T C 1.925 176.603 174.700 -0.037 0.000 1.039 72 T CA 1.495 63.576 62.100 -0.031 0.000 1.142 72 T CB -0.326 68.527 68.868 -0.024 0.000 0.866 72 T HN 0.172 nan 8.240 nan 0.000 0.444 73 I N 1.582 122.167 120.570 0.025 0.000 2.151 73 I HA -0.252 3.920 4.170 0.002 0.000 0.243 73 I C 2.287 178.398 176.117 -0.010 0.000 1.080 73 I CA 1.486 62.849 61.300 0.105 0.000 1.339 73 I CB -0.508 37.640 38.000 0.247 0.000 1.039 73 I HN 0.355 nan 8.210 nan 0.000 0.409 74 N N 0.182 118.875 118.700 -0.012 0.000 2.188 74 N HA -0.178 4.564 4.740 0.002 0.000 0.184 74 N C 1.690 177.133 175.510 -0.113 0.000 1.018 74 N CA 0.871 53.895 53.050 -0.044 0.000 0.858 74 N CB -0.046 38.434 38.487 -0.013 0.000 0.989 74 N HN 0.426 nan 8.380 nan 0.000 0.426 75 E N 0.966 121.095 120.200 -0.118 0.000 2.085 75 E HA -0.180 4.171 4.350 0.002 0.000 0.194 75 E C 1.630 178.080 176.600 -0.250 0.000 0.994 75 E CA 0.868 57.183 56.400 -0.142 0.000 0.801 75 E CB 0.069 29.707 29.700 -0.103 0.000 0.743 75 E HN 0.336 nan 8.360 nan 0.000 0.453 76 E N 0.453 120.399 120.200 -0.423 0.000 2.072 76 E HA -0.137 4.215 4.350 0.002 0.000 0.191 76 E C 2.088 178.092 176.600 -0.992 0.000 0.985 76 E CA 0.948 56.854 56.400 -0.824 0.000 0.801 76 E CB -0.255 28.638 29.700 -1.346 0.000 0.750 76 E HN 0.242 nan 8.360 nan 0.000 0.452 77 A N 1.540 123.842 122.820 -0.863 0.000 1.902 77 A HA -0.096 4.226 4.320 0.002 0.000 0.217 77 A C 2.396 179.905 177.584 -0.124 0.000 1.181 77 A CA 2.082 53.844 52.037 -0.459 0.000 0.623 77 A CB -0.494 18.422 19.000 -0.140 0.000 0.818 77 A HN 0.264 nan 8.150 nan 0.000 0.443 78 A N -1.041 121.703 122.820 -0.128 0.000 1.968 78 A HA -0.051 4.270 4.320 0.002 0.000 0.217 78 A C 1.980 179.553 177.584 -0.018 0.000 1.169 78 A CA 1.445 53.458 52.037 -0.039 0.000 0.638 78 A CB -0.300 18.669 19.000 -0.051 0.000 0.812 78 A HN 0.413 nan 8.150 nan 0.000 0.446 79 E N -0.792 119.369 120.200 -0.065 0.000 2.107 79 E HA -0.157 4.194 4.350 0.002 0.000 0.191 79 E C 1.793 178.431 176.600 0.064 0.000 0.982 79 E CA 0.667 57.048 56.400 -0.031 0.000 0.809 79 E CB -0.378 29.279 29.700 -0.070 0.000 0.756 79 E HN 0.859 nan 8.360 nan 0.000 0.459 80 W N 2.277 123.546 121.300 -0.052 0.000 2.335 80 W HA -0.224 4.438 4.660 0.003 0.000 0.311 80 W C 1.125 177.777 176.519 0.221 0.000 1.213 80 W CA 1.743 59.180 57.345 0.155 0.000 1.274 80 W CB -0.301 29.268 29.460 0.183 0.000 1.148 80 W HN 0.016 nan 8.180 nan 0.000 0.498 81 D N -0.153 120.440 120.400 0.322 0.000 2.117 81 D HA -0.198 4.443 4.640 0.002 0.000 0.197 81 D C 2.250 178.579 176.300 0.048 0.000 0.987 81 D CA 1.718 55.833 54.000 0.192 0.000 0.829 81 D CB -0.551 40.341 40.800 0.154 0.000 0.961 81 D HN 0.171 nan 8.370 nan 0.000 0.460 82 R N 0.120 120.628 120.500 0.013 0.000 2.105 82 R HA -0.053 4.288 4.340 0.002 0.000 0.239 82 R C 1.870 178.109 176.300 -0.103 0.000 1.135 82 R CA 0.879 56.957 56.100 -0.037 0.000 0.967 82 R CB -0.102 30.174 30.300 -0.040 0.000 0.861 82 R HN 0.217 nan 8.270 nan 0.000 0.442 83 L N -0.695 120.422 121.223 -0.175 0.000 2.592 83 L HA 0.094 4.435 4.340 0.002 0.000 0.227 83 L C -0.095 176.396 176.870 -0.633 0.000 1.127 83 L CA 0.076 54.695 54.840 -0.369 0.000 0.884 83 L CB 0.208 41.990 42.059 -0.462 0.000 1.065 83 L HN 0.183 nan 8.230 nan 0.000 0.457 84 H N 0.694 119.567 119.070 -0.327 0.000 2.645 84 H HA 0.248 4.806 4.556 0.003 0.000 0.257 84 H C -2.191 173.055 175.328 -0.138 0.000 1.269 84 H CA -1.865 54.001 56.048 -0.303 0.000 1.409 84 H CB 0.349 29.817 29.762 -0.491 0.000 1.434 84 H HN -0.037 nan 8.280 nan 0.000 0.505 85 P HA -0.023 nan 4.420 nan 0.000 0.269 85 P C 0.102 177.417 177.300 0.024 0.000 1.209 85 P CA -0.218 62.876 63.100 -0.010 0.000 0.776 85 P CB 1.466 33.146 31.700 -0.033 0.000 0.876 86 V N 2.281 122.215 119.914 0.034 0.000 2.637 86 V HA 0.265 4.387 4.120 0.002 0.000 0.296 86 V C 0.912 177.026 176.094 0.033 0.000 1.046 86 V CA 0.069 62.396 62.300 0.046 0.000 1.066 86 V CB 0.485 32.336 31.823 0.047 0.000 0.968 86 V HN 0.766 nan 8.190 nan 0.000 0.483 87 A N 4.695 127.538 122.820 0.038 0.000 2.288 87 A HA 0.829 5.150 4.320 0.002 0.000 0.320 87 A C 0.343 177.946 177.584 0.032 0.000 1.217 87 A CA -0.132 51.923 52.037 0.030 0.000 0.840 87 A CB 0.897 19.915 19.000 0.030 0.000 1.179 87 A HN 1.213 nan 8.150 nan 0.000 0.504 88 A N 1.684 124.519 122.820 0.025 0.000 2.310 88 A HA 0.815 5.137 4.320 0.002 0.000 0.260 88 A C 0.896 178.495 177.584 0.025 0.000 1.112 88 A CA 0.526 52.578 52.037 0.025 0.000 0.804 88 A CB 0.030 19.041 19.000 0.019 0.000 1.081 88 A HN 2.807 nan 8.150 nan 0.000 0.499 89 G N -0.933 107.881 108.800 0.024 0.000 2.357 89 G HA2 0.347 4.309 3.960 0.002 0.000 0.643 89 G HA3 0.347 4.309 3.960 0.002 0.000 0.643 89 G C -3.130 171.783 174.900 0.021 0.000 1.358 89 G CA -0.346 44.766 45.100 0.020 0.000 0.986 89 G HN 0.962 nan 8.290 nan 0.000 0.620 90 P HA 0.589 nan 4.420 nan 0.000 0.279 90 P C -0.108 177.203 177.300 0.018 0.000 1.239 90 P CA -0.378 62.732 63.100 0.016 0.000 0.789 90 P CB 0.955 32.663 31.700 0.012 0.000 0.933 91 I N 1.592 122.172 120.570 0.016 0.000 2.441 91 I HA 0.285 4.456 4.170 0.002 0.000 0.287 91 I C 1.129 177.252 176.117 0.010 0.000 1.049 91 I CA -0.488 60.821 61.300 0.015 0.000 1.381 91 I CB 0.800 38.807 38.000 0.012 0.000 1.409 91 I HN 0.405 nan 8.210 nan 0.000 0.523 92 A N 8.001 130.828 122.820 0.013 0.000 2.313 92 A HA 0.567 4.888 4.320 0.002 0.000 0.261 92 A C -2.337 175.251 177.584 0.008 0.000 1.090 92 A CA -1.304 50.741 52.037 0.013 0.000 0.807 92 A CB -0.404 18.608 19.000 0.021 0.000 1.055 92 A HN 0.476 nan 8.150 nan 0.000 0.492 93 P HA 0.331 nan 4.420 nan 0.000 0.268 93 P C 0.825 178.133 177.300 0.014 0.000 1.204 93 P CA 1.541 64.643 63.100 0.004 0.000 0.768 93 P CB 0.734 32.436 31.700 0.004 0.000 0.842 94 G N 1.070 109.876 108.800 0.009 0.000 2.176 94 G HA2 -0.226 3.735 3.960 0.002 0.000 0.253 94 G HA3 -0.226 3.735 3.960 0.002 0.000 0.253 94 G C 0.073 174.998 174.900 0.042 0.000 0.979 94 G CA -0.142 44.975 45.100 0.030 0.000 0.641 94 G HN 0.583 nan 8.290 nan 0.000 0.530 95 Q N -0.842 118.962 119.800 0.007 0.000 2.495 95 Q HA 0.879 5.221 4.340 0.002 0.000 0.283 95 Q C 0.072 176.039 176.000 -0.055 0.000 1.097 95 Q CA -0.903 54.891 55.803 -0.015 0.000 0.836 95 Q CB 1.610 30.353 28.738 0.009 0.000 1.426 95 Q HN 0.435 nan 8.270 nan 0.000 0.459 96 M N 0.259 119.823 119.600 -0.061 0.000 2.618 96 M HA 0.478 4.959 4.480 0.002 0.000 0.281 96 M C -0.992 175.368 176.300 0.100 0.000 1.267 96 M CA -1.091 54.185 55.300 -0.039 0.000 0.845 96 M CB 2.261 34.742 32.600 -0.198 0.000 1.732 96 M HN 0.557 nan 8.290 nan 0.000 0.461 97 R N 0.381 120.968 120.500 0.146 0.000 2.678 97 R HA 0.072 4.414 4.340 0.002 0.000 0.264 97 R C -0.840 175.649 176.300 0.314 0.000 0.995 97 R CA 0.187 56.407 56.100 0.200 0.000 1.098 97 R CB 0.042 30.460 30.300 0.196 0.000 0.949 97 R HN 0.566 nan 8.270 nan 0.000 0.422 98 E N 3.242 123.551 120.200 0.181 0.000 2.413 98 E HA 0.076 4.428 4.350 0.002 0.000 0.263 98 E C -1.860 174.729 176.600 -0.017 0.000 1.015 98 E CA -1.542 54.916 56.400 0.097 0.000 0.916 98 E CB 0.302 30.049 29.700 0.077 0.000 0.947 98 E HN 0.534 nan 8.360 nan 0.000 0.440 99 P HA 0.090 nan 4.420 nan 0.000 0.275 99 P C -0.535 176.636 177.300 -0.215 0.000 1.228 99 P CA -0.197 62.502 63.100 -0.668 0.000 0.786 99 P CB 0.805 31.654 31.700 -1.419 0.000 0.927 100 R N 1.142 121.566 120.500 -0.127 0.000 2.607 100 R HA 0.368 4.709 4.340 0.002 0.000 0.261 100 R C 1.982 178.228 176.300 -0.090 0.000 1.051 100 R CA -0.534 55.591 56.100 0.042 0.000 1.110 100 R CB -0.548 29.787 30.300 0.059 0.000 1.158 100 R HN 0.596 nan 8.270 nan 0.000 0.543 101 G N 0.036 108.886 108.800 0.083 0.000 2.442 101 G HA2 -0.286 3.675 3.960 0.002 0.000 0.219 101 G HA3 -0.286 3.675 3.960 0.002 0.000 0.219 101 G C 1.232 176.132 174.900 0.000 0.000 1.141 101 G CA 1.294 46.423 45.100 0.048 0.000 0.763 101 G HN 0.607 nan 8.290 nan 0.000 0.554 102 S N 0.519 116.212 115.700 -0.011 0.000 2.423 102 S HA -0.072 4.400 4.470 0.002 0.000 0.231 102 S C 1.719 176.265 174.600 -0.091 0.000 1.014 102 S CA 1.481 59.661 58.200 -0.034 0.000 0.965 102 S CB -0.123 63.074 63.200 -0.005 0.000 0.785 102 S HN 0.287 nan 8.310 nan 0.000 0.495 103 D N 1.885 122.215 120.400 -0.117 0.000 2.097 103 D HA 0.076 4.717 4.640 0.002 0.000 0.197 103 D C 1.886 178.023 176.300 -0.272 0.000 0.984 103 D CA 0.996 54.918 54.000 -0.129 0.000 0.826 103 D CB -0.346 40.372 40.800 -0.138 0.000 0.973 103 D HN 0.435 nan 8.370 nan 0.000 0.460 104 I N 1.235 121.531 120.570 -0.456 0.000 2.286 104 I HA -0.219 3.953 4.170 0.002 0.000 0.248 104 I C 2.310 178.000 176.117 -0.713 0.000 1.115 104 I CA 0.907 61.831 61.300 -0.627 0.000 1.392 104 I CB -0.095 37.359 38.000 -0.909 0.000 1.065 104 I HN -0.093 nan 8.210 nan 0.000 0.418 105 A N 0.027 122.473 122.820 -0.623 0.000 2.168 105 A HA 0.127 4.449 4.320 0.002 0.000 0.215 105 A C 2.044 179.225 177.584 -0.672 0.000 1.152 105 A CA 1.137 52.591 52.037 -0.973 0.000 0.716 105 A CB -0.726 18.063 19.000 -0.351 0.000 0.794 105 A HN 0.595 nan 8.150 nan 0.000 0.465 106 G N -2.394 106.200 108.800 -0.344 0.000 2.195 106 G HA2 -0.332 3.630 3.960 0.002 0.000 0.246 106 G HA3 -0.332 3.630 3.960 0.002 0.000 0.246 106 G C 1.104 175.961 174.900 -0.072 0.000 0.984 106 G CA 1.125 46.135 45.100 -0.150 0.000 0.633 106 G HN 0.485 nan 8.290 nan 0.000 0.525 107 T N 0.831 115.339 114.554 -0.077 0.000 2.684 107 T HA -0.058 4.293 4.350 0.002 0.000 0.267 107 T C 2.354 177.049 174.700 -0.009 0.000 1.036 107 T CA 2.769 64.852 62.100 -0.028 0.000 1.148 107 T CB -0.406 68.448 68.868 -0.023 0.000 0.863 107 T HN 1.191 nan 8.240 nan 0.000 0.436 108 T N -0.302 114.248 114.554 -0.006 0.000 3.174 108 T HA 0.382 4.734 4.350 0.002 0.000 0.269 108 T C 0.372 175.099 174.700 0.045 0.000 1.017 108 T CA -0.438 61.673 62.100 0.019 0.000 0.899 108 T CB -0.025 68.858 68.868 0.026 0.000 1.077 108 T HN 0.353 nan 8.240 nan 0.000 0.552 109 S N 1.138 116.864 115.700 0.045 0.000 2.536 109 S HA 0.694 5.165 4.470 0.002 0.000 0.298 109 S C -0.010 174.600 174.600 0.018 0.000 1.083 109 S CA -0.665 57.585 58.200 0.083 0.000 0.995 109 S CB 1.709 65.047 63.200 0.230 0.000 1.058 109 S HN 0.462 nan 8.310 nan 0.000 0.488 110 T N 0.125 114.662 114.554 -0.029 0.000 2.847 110 T HA 0.412 4.764 4.350 0.002 0.000 0.279 110 T C 1.159 175.811 174.700 -0.080 0.000 0.984 110 T CA -0.718 61.347 62.100 -0.058 0.000 0.988 110 T CB 0.669 69.487 68.868 -0.082 0.000 1.040 110 T HN 0.625 nan 8.240 nan 0.000 0.528 111 L N 0.494 121.660 121.223 -0.094 0.000 2.043 111 L HA -0.107 4.235 4.340 0.002 0.000 0.212 111 L C 2.592 179.353 176.870 -0.181 0.000 1.075 111 L CA 1.846 56.600 54.840 -0.142 0.000 0.752 111 L CB -0.936 41.014 42.059 -0.183 0.000 0.891 111 L HN 0.643 nan 8.230 nan 0.000 0.432 112 Q N -0.186 119.507 119.800 -0.179 0.000 2.123 112 Q HA -0.160 4.182 4.340 0.002 0.000 0.199 112 Q C 2.158 178.005 176.000 -0.255 0.000 0.966 112 Q CA 1.555 57.243 55.803 -0.192 0.000 0.845 112 Q CB -0.116 28.529 28.738 -0.156 0.000 0.907 112 Q HN 0.680 nan 8.270 nan 0.000 0.439 113 E N 0.473 120.483 120.200 -0.315 0.000 2.038 113 E HA -0.232 4.119 4.350 0.002 0.000 0.195 113 E C 2.110 178.355 176.600 -0.593 0.000 1.000 113 E CA 1.162 57.194 56.400 -0.613 0.000 0.803 113 E CB -0.047 29.286 29.700 -0.612 0.000 0.750 113 E HN 0.418 nan 8.360 nan 0.000 0.448 114 Q N 0.452 120.142 119.800 -0.183 0.000 2.045 114 Q HA -0.206 4.135 4.340 0.002 0.000 0.206 114 Q C 2.320 178.335 176.000 0.025 0.000 0.991 114 Q CA 1.576 57.425 55.803 0.077 0.000 0.851 114 Q CB -0.280 28.493 28.738 0.058 0.000 0.911 114 Q HN 0.341 nan 8.270 nan 0.000 0.418 115 I N 0.281 120.810 120.570 -0.069 0.000 2.361 115 I HA -0.213 3.959 4.170 0.002 0.000 0.251 115 I C 2.267 178.360 176.117 -0.040 0.000 1.133 115 I CA 1.069 62.346 61.300 -0.039 0.000 1.413 115 I CB -0.535 37.413 38.000 -0.086 0.000 1.073 115 I HN 0.315 nan 8.210 nan 0.000 0.424 116 G N 0.132 108.842 108.800 -0.150 0.000 2.408 116 G HA2 -0.201 3.760 3.960 0.002 0.000 0.217 116 G HA3 -0.201 3.760 3.960 0.002 0.000 0.217 116 G C 1.368 176.248 174.900 -0.034 0.000 1.150 116 G CA 0.139 45.144 45.100 -0.158 0.000 0.776 116 G HN 0.308 nan 8.290 nan 0.000 0.542 117 W N 0.598 121.894 121.300 -0.007 0.000 2.379 117 W HA 0.106 4.767 4.660 0.002 0.000 0.307 117 W C 2.694 179.232 176.519 0.031 0.000 1.200 117 W CA 0.609 57.950 57.345 -0.006 0.000 1.297 117 W CB -0.781 28.645 29.460 -0.056 0.000 1.140 117 W HN 0.219 nan 8.180 nan 0.000 0.507 118 M N -0.028 119.718 119.600 0.243 0.000 2.279 118 M HA -0.146 4.336 4.480 0.002 0.000 0.264 118 M C 1.735 178.102 176.300 0.112 0.000 1.062 118 M CA 2.323 57.708 55.300 0.141 0.000 1.099 118 M CB -0.515 32.142 32.600 0.095 0.000 1.394 118 M HN -0.066 nan 8.290 nan 0.000 0.426 119 T N -4.601 110.020 114.554 0.113 0.000 3.010 119 T HA 0.088 4.439 4.350 0.002 0.000 0.257 119 T C 0.681 175.432 174.700 0.085 0.000 1.020 119 T CA -0.396 61.749 62.100 0.074 0.000 0.938 119 T CB -0.253 68.641 68.868 0.043 0.000 1.049 119 T HN 0.330 nan 8.240 nan 0.000 0.522 120 H N 2.403 121.505 119.070 0.053 0.000 2.871 120 H HA 0.225 4.783 4.556 0.002 0.000 0.377 120 H C -0.415 174.943 175.328 0.049 0.000 1.307 120 H CA 0.798 56.877 56.048 0.051 0.000 1.449 120 H CB 0.543 30.359 29.762 0.090 0.000 1.452 120 H HN 0.380 nan 8.280 nan 0.000 0.619 121 N N 2.988 121.251 118.700 -0.728 0.000 2.399 121 N HA 0.280 5.021 4.740 0.002 0.000 0.284 121 N C -2.822 172.562 175.510 -0.210 0.000 1.025 121 N CA -1.365 51.514 53.050 -0.286 0.000 0.885 121 N CB 1.727 40.098 38.487 -0.194 0.000 1.339 121 N HN 0.292 nan 8.380 nan 0.000 0.487 122 P HA 0.399 nan 4.420 nan 0.000 0.276 122 P C -2.885 174.553 177.300 0.229 0.000 1.252 122 P CA -1.264 61.898 63.100 0.104 0.000 0.802 122 P CB 0.710 32.469 31.700 0.098 0.000 1.035 123 P HA 0.374 nan 4.420 nan 0.000 0.278 123 P C -0.715 176.685 177.300 0.166 0.000 1.266 123 P CA -0.406 62.809 63.100 0.191 0.000 0.807 123 P CB 0.766 32.535 31.700 0.115 0.000 1.094 124 I N 2.379 123.047 120.570 0.163 0.000 2.437 124 I HA 0.253 4.425 4.170 0.002 0.000 0.279 124 I C -2.097 174.030 176.117 0.018 0.000 1.028 124 I CA -2.478 58.861 61.300 0.065 0.000 1.142 124 I CB 1.654 39.633 38.000 -0.035 0.000 1.266 124 I HN 0.113 nan 8.210 nan 0.000 0.461 125 P HA 0.037 nan 4.420 nan 0.000 0.230 125 P C 1.237 178.461 177.300 -0.126 0.000 1.791 125 P CA -0.050 63.034 63.100 -0.027 0.000 1.020 125 P CB 0.006 31.696 31.700 -0.016 0.000 1.977 126 V N 0.139 119.961 119.914 -0.153 0.000 2.594 126 V HA -0.091 4.030 4.120 0.002 0.000 0.253 126 V C 2.141 178.100 176.094 -0.225 0.000 1.069 126 V CA 2.127 64.251 62.300 -0.295 0.000 1.082 126 V CB -1.820 29.830 31.823 -0.289 0.000 0.680 126 V HN 0.295 nan 8.190 nan 0.000 0.469 127 G N -0.287 108.450 108.800 -0.104 0.000 2.394 127 G HA2 -0.124 3.837 3.960 0.002 0.000 0.215 127 G HA3 -0.124 3.837 3.960 0.002 0.000 0.215 127 G C 1.503 176.339 174.900 -0.106 0.000 1.165 127 G CA 0.681 45.742 45.100 -0.064 0.000 0.784 127 G HN 0.496 nan 8.290 nan 0.000 0.535 128 E N 0.647 120.779 120.200 -0.114 0.000 2.072 128 E HA -0.052 4.300 4.350 0.002 0.000 0.191 128 E C 2.620 179.107 176.600 -0.188 0.000 0.985 128 E CA 0.446 56.778 56.400 -0.113 0.000 0.801 128 E CB -0.279 29.381 29.700 -0.067 0.000 0.750 128 E HN 0.516 nan 8.360 nan 0.000 0.452 129 I N 0.393 120.794 120.570 -0.283 0.000 2.163 129 I HA -0.314 3.857 4.170 0.002 0.000 0.243 129 I C 2.511 178.113 176.117 -0.858 0.000 1.085 129 I CA 1.356 62.355 61.300 -0.502 0.000 1.347 129 I CB -0.403 37.237 38.000 -0.600 0.000 1.044 129 I HN 0.070 nan 8.210 nan 0.000 0.408 130 Y N 1.823 121.582 120.300 -0.902 0.000 2.242 130 Y HA -0.214 4.337 4.550 0.002 0.000 0.291 130 Y C 2.503 178.181 175.900 -0.371 0.000 1.137 130 Y CA 1.462 59.067 58.100 -0.826 0.000 1.181 130 Y CB -0.394 37.779 38.460 -0.478 0.000 0.989 130 Y HN 0.051 nan 8.280 nan 0.000 0.527 131 K N 0.174 120.427 120.400 -0.244 0.000 2.057 131 K HA -0.185 4.137 4.320 0.002 0.000 0.207 131 K C 2.285 178.830 176.600 -0.092 0.000 1.049 131 K CA 1.417 57.608 56.287 -0.160 0.000 0.931 131 K CB -0.150 32.298 32.500 -0.088 0.000 0.714 131 K HN 0.232 nan 8.250 nan 0.000 0.440 132 R N -0.427 120.018 120.500 -0.093 0.000 2.103 132 R HA -0.169 4.172 4.340 0.002 0.000 0.242 132 R C 2.117 178.520 176.300 0.172 0.000 1.142 132 R CA 1.909 58.029 56.100 0.032 0.000 0.960 132 R CB -0.301 30.040 30.300 0.068 0.000 0.858 132 R HN 0.373 nan 8.270 nan 0.000 0.439 133 W N 0.720 122.020 121.300 0.000 0.000 2.358 133 W HA -0.048 4.613 4.660 0.002 0.000 0.303 133 W C 1.976 178.449 176.519 -0.076 0.000 1.208 133 W CA 0.267 57.612 57.345 0.001 0.000 1.274 133 W CB -0.912 28.593 29.460 0.076 0.000 1.138 133 W HN 0.067 nan 8.180 nan 0.000 0.515 134 I N -0.103 120.484 120.570 0.029 0.000 2.226 134 I HA -0.321 3.850 4.170 0.002 0.000 0.245 134 I C 2.248 178.272 176.117 -0.156 0.000 1.100 134 I CA 1.418 62.616 61.300 -0.169 0.000 1.374 134 I CB -0.673 37.093 38.000 -0.391 0.000 1.057 134 I HN -0.154 nan 8.210 nan 0.000 0.413 135 I N 0.440 120.969 120.570 -0.068 0.000 2.226 135 I HA -0.302 3.870 4.170 0.002 0.000 0.245 135 I C 2.489 178.603 176.117 -0.005 0.000 1.100 135 I CA 1.391 62.673 61.300 -0.029 0.000 1.374 135 I CB -0.243 37.779 38.000 0.037 0.000 1.057 135 I HN 0.211 nan 8.210 nan 0.000 0.413 136 L N 0.305 121.549 121.223 0.036 0.000 2.042 136 L HA -0.175 4.167 4.340 0.002 0.000 0.210 136 L C 2.673 179.544 176.870 0.002 0.000 1.076 136 L CA 1.687 56.550 54.840 0.039 0.000 0.749 136 L CB -1.139 40.966 42.059 0.076 0.000 0.893 136 L HN 0.335 nan 8.230 nan 0.000 0.432 137 G N 0.007 108.797 108.800 -0.017 0.000 2.421 137 G HA2 -0.229 3.732 3.960 0.002 0.000 0.216 137 G HA3 -0.229 3.732 3.960 0.002 0.000 0.216 137 G C 1.606 176.452 174.900 -0.090 0.000 1.171 137 G CA 0.580 45.646 45.100 -0.056 0.000 0.775 137 G HN 0.236 nan 8.290 nan 0.000 0.543 138 L N 0.419 121.573 121.223 -0.114 0.000 2.079 138 L HA -0.129 4.213 4.340 0.002 0.000 0.210 138 L C 2.758 179.604 176.870 -0.040 0.000 1.081 138 L CA 0.911 55.686 54.840 -0.108 0.000 0.752 138 L CB -0.466 41.537 42.059 -0.093 0.000 0.896 138 L HN 0.204 nan 8.230 nan 0.000 0.433 139 N N 0.361 119.052 118.700 -0.015 0.000 2.149 139 N HA -0.234 4.507 4.740 0.002 0.000 0.188 139 N C 1.870 177.387 175.510 0.011 0.000 1.019 139 N CA 1.451 54.508 53.050 0.011 0.000 0.857 139 N CB -0.013 38.484 38.487 0.017 0.000 0.997 139 N HN 0.346 nan 8.380 nan 0.000 0.426 140 K N 1.388 121.785 120.400 -0.005 0.000 2.062 140 K HA -0.033 4.289 4.320 0.002 0.000 0.205 140 K C 2.212 178.815 176.600 0.006 0.000 1.051 140 K CA 0.774 57.060 56.287 -0.002 0.000 0.941 140 K CB -0.056 32.435 32.500 -0.015 0.000 0.719 140 K HN 0.254 nan 8.250 nan 0.000 0.440 141 I N -0.981 119.572 120.570 -0.028 0.000 2.439 141 I HA -0.111 4.060 4.170 0.002 0.000 0.251 141 I C 1.913 178.096 176.117 0.109 0.000 1.139 141 I CA 0.901 62.192 61.300 -0.015 0.000 1.438 141 I CB -0.523 37.364 38.000 -0.188 0.000 1.085 141 I HN -0.023 nan 8.210 nan 0.000 0.427 142 V N 0.500 120.460 119.914 0.077 0.000 2.720 142 V HA -0.148 3.974 4.120 0.002 0.000 0.256 142 V C 2.577 178.782 176.094 0.186 0.000 1.082 142 V CA 1.414 63.810 62.300 0.160 0.000 1.101 142 V CB -1.264 30.622 31.823 0.106 0.000 0.693 142 V HN 0.423 nan 8.190 nan 0.000 0.479 143 R N 0.238 120.809 120.500 0.118 0.000 2.139 143 R HA -0.026 4.315 4.340 0.002 0.000 0.243 143 R C 2.248 178.613 176.300 0.108 0.000 1.145 143 R CA 2.056 58.214 56.100 0.096 0.000 0.976 143 R CB -0.602 29.731 30.300 0.055 0.000 0.866 143 R HN 0.471 nan 8.270 nan 0.000 0.449 144 M N -0.457 119.227 119.600 0.140 0.000 2.630 144 M HA -0.022 4.459 4.480 0.002 0.000 0.254 144 M C -0.183 176.071 176.300 -0.078 0.000 1.092 144 M CA 1.071 56.373 55.300 0.005 0.000 1.087 144 M CB 0.179 32.727 32.600 -0.085 0.000 1.453 144 M HN 0.029 nan 8.290 nan 0.000 0.509 145 Y N -1.431 118.906 120.300 0.062 0.000 2.753 145 Y HA 0.538 5.089 4.550 0.002 0.000 0.324 145 Y C 0.477 176.407 175.900 0.049 0.000 1.147 145 Y CA -1.268 56.873 58.100 0.068 0.000 1.173 145 Y CB 1.081 39.600 38.460 0.097 0.000 1.361 145 Y HN -0.065 nan 8.280 nan 0.000 0.545 146 S N 0.000 115.835 115.700 0.226 0.000 2.498 146 S HA 0.000 4.471 4.470 0.002 0.000 0.327 146 S CA 0.000 58.275 58.200 0.125 0.000 1.107 146 S CB 0.000 63.249 63.200 0.081 0.000 0.593 146 S HN 0.000 nan 8.310 nan 0.000 0.517