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 1y0d_1_C DATA FIRST_RESID 1 DATA SEQUENCE VLSPADKTNV KAAWGKVGAH AGEYGAEALE RMFLSFPTTK TYFPHFDLSH DATA SEQUENCE GSAQVKGHGK KVADALTNAV AHVDDMPNAL SALSDLHAHK LRVDPVNFKL DATA SEQUENCE LSHCLLVTLA AHLPAEFTPA VHASLDKFLA SVSTVLTSKY 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.103 176.094 0.015 0.000 1.182 1 V CA 0.000 62.302 62.300 0.004 0.000 1.235 1 V CB 0.000 31.821 31.823 -0.003 0.000 1.184 2 L N 4.936 126.176 121.223 0.028 0.000 2.361 2 L HA 0.470 4.815 4.340 0.007 0.000 0.278 2 L C 1.046 177.931 176.870 0.024 0.000 1.113 2 L CA 0.374 55.238 54.840 0.040 0.000 0.849 2 L CB 1.510 43.613 42.059 0.072 0.000 1.155 2 L HN 0.788 nan 8.230 nan 0.000 0.452 3 S N 3.370 119.080 115.700 0.017 0.000 2.645 3 S HA 0.370 4.845 4.470 0.007 0.000 0.266 3 S C -1.865 172.739 174.600 0.006 0.000 1.258 3 S CA -1.213 56.992 58.200 0.008 0.000 0.990 3 S CB 1.226 64.429 63.200 0.004 0.000 0.967 3 S HN 0.384 nan 8.310 nan 0.000 0.556 4 P HA 0.008 nan 4.420 nan 0.000 0.217 4 P C 1.510 178.807 177.300 -0.005 0.000 1.150 4 P CA 1.774 64.873 63.100 -0.002 0.000 0.832 4 P CB -0.266 31.432 31.700 -0.003 0.000 0.787 5 A N -0.075 122.742 122.820 -0.005 0.000 1.902 5 A HA -0.217 4.107 4.320 0.007 0.000 0.217 5 A C 2.037 179.616 177.584 -0.009 0.000 1.181 5 A CA 1.984 54.017 52.037 -0.007 0.000 0.623 5 A CB -1.392 17.604 19.000 -0.007 0.000 0.818 5 A HN 0.083 nan 8.150 nan 0.000 0.443 6 D N -0.010 120.388 120.400 -0.004 0.000 2.084 6 D HA -0.134 4.510 4.640 0.007 0.000 0.194 6 D C 1.942 178.230 176.300 -0.020 0.000 0.990 6 D CA 1.533 55.533 54.000 0.000 0.000 0.826 6 D CB -0.303 40.509 40.800 0.021 0.000 0.971 6 D HN 0.518 nan 8.370 nan 0.000 0.453 7 K N 0.144 120.532 120.400 -0.019 0.000 2.097 7 K HA -0.073 4.251 4.320 0.007 0.000 0.206 7 K C 2.175 178.741 176.600 -0.056 0.000 1.049 7 K CA 1.166 57.426 56.287 -0.046 0.000 0.933 7 K CB -0.220 32.266 32.500 -0.023 0.000 0.717 7 K HN 0.074 nan 8.250 nan 0.000 0.442 8 T N 1.572 116.107 114.554 -0.032 0.000 2.674 8 T HA -0.103 4.251 4.350 0.007 0.000 0.265 8 T C 1.604 176.290 174.700 -0.022 0.000 1.039 8 T CA 1.378 63.464 62.100 -0.024 0.000 1.150 8 T CB -0.291 68.569 68.868 -0.013 0.000 0.864 8 T HN 0.195 nan 8.240 nan 0.000 0.427 9 N N 1.017 119.704 118.700 -0.021 0.000 2.069 9 N HA -0.080 4.664 4.740 0.007 0.000 0.191 9 N C 1.985 177.487 175.510 -0.014 0.000 1.031 9 N CA 0.833 53.876 53.050 -0.011 0.000 0.852 9 N CB -0.863 37.619 38.487 -0.009 0.000 1.018 9 N HN 0.201 nan 8.380 nan 0.000 0.423 10 V N 1.693 121.565 119.914 -0.069 0.000 2.358 10 V HA -0.176 3.949 4.120 0.007 0.000 0.246 10 V C 2.195 178.234 176.094 -0.091 0.000 1.047 10 V CA 1.432 63.639 62.300 -0.155 0.000 1.035 10 V CB -0.344 31.216 31.823 -0.437 0.000 0.658 10 V HN 0.317 nan 8.190 nan 0.000 0.452 11 K N 0.159 120.510 120.400 -0.082 0.000 2.097 11 K HA -0.145 4.180 4.320 0.007 0.000 0.206 11 K C 2.287 178.914 176.600 0.045 0.000 1.049 11 K CA 1.456 57.733 56.287 -0.016 0.000 0.933 11 K CB -0.382 32.100 32.500 -0.030 0.000 0.717 11 K HN 0.488 nan 8.250 nan 0.000 0.442 12 A N 1.779 124.618 122.820 0.032 0.000 1.835 12 A HA -0.121 4.204 4.320 0.007 0.000 0.215 12 A C 2.449 180.075 177.584 0.071 0.000 1.199 12 A CA 1.907 53.970 52.037 0.042 0.000 0.615 12 A CB -0.940 18.078 19.000 0.029 0.000 0.838 12 A HN 0.312 nan 8.150 nan 0.000 0.444 13 A N -1.596 121.281 122.820 0.095 0.000 1.892 13 A HA -0.254 4.070 4.320 0.007 0.000 0.218 13 A C 2.187 179.861 177.584 0.151 0.000 1.188 13 A CA 1.611 53.730 52.037 0.137 0.000 0.631 13 A CB -1.075 18.036 19.000 0.184 0.000 0.822 13 A HN 0.832 nan 8.150 nan 0.000 0.447 14 W N 0.528 121.830 121.300 0.003 0.000 2.363 14 W HA -0.130 4.536 4.660 0.009 0.000 0.296 14 W C 2.213 178.737 176.519 0.007 0.000 1.212 14 W CA 1.408 58.755 57.345 0.004 0.000 1.260 14 W CB -0.459 28.974 29.460 -0.045 0.000 1.131 14 W HN 0.426 nan 8.180 nan 0.000 0.530 15 G N 0.998 109.853 108.800 0.093 0.000 2.476 15 G HA2 -0.306 3.659 3.960 0.007 0.000 0.218 15 G HA3 -0.306 3.659 3.960 0.007 0.000 0.218 15 G C 1.573 176.444 174.900 -0.048 0.000 1.164 15 G CA 0.954 46.066 45.100 0.021 0.000 0.768 15 G HN 0.090 nan 8.290 nan 0.000 0.560 16 K N 0.312 120.690 120.400 -0.037 0.000 2.211 16 K HA 0.063 4.387 4.320 0.007 0.000 0.203 16 K C 2.584 179.132 176.600 -0.087 0.000 1.050 16 K CA 0.417 56.684 56.287 -0.033 0.000 0.945 16 K CB -0.550 31.958 32.500 0.014 0.000 0.732 16 K HN 0.299 nan 8.250 nan 0.000 0.451 17 V N 0.985 120.757 119.914 -0.236 0.000 2.287 17 V HA -0.241 3.884 4.120 0.007 0.000 0.248 17 V C 1.910 177.779 176.094 -0.375 0.000 1.053 17 V CA 1.954 64.005 62.300 -0.415 0.000 1.027 17 V CB -1.277 29.974 31.823 -0.954 0.000 0.646 17 V HN 0.590 nan 8.190 nan 0.000 0.447 18 G N 0.170 108.755 108.800 -0.359 0.000 2.672 18 G HA2 -0.390 3.574 3.960 0.007 0.000 0.324 18 G HA3 -0.390 3.574 3.960 0.007 0.000 0.324 18 G C 1.194 175.906 174.900 -0.314 0.000 1.286 18 G CA 1.020 45.967 45.100 -0.254 0.000 1.004 18 G HN 1.230 nan 8.290 nan 0.000 0.548 19 A N -1.078 121.536 122.820 -0.343 0.000 2.186 19 A HA 0.029 4.353 4.320 0.007 0.000 0.219 19 A C 1.793 179.033 177.584 -0.573 0.000 1.159 19 A CA 2.144 53.927 52.037 -0.423 0.000 0.680 19 A CB -0.552 18.186 19.000 -0.437 0.000 0.787 19 A HN 0.735 nan 8.150 nan 0.000 0.467 20 H N -1.188 117.616 119.070 -0.442 0.000 2.553 20 H HA 0.280 4.841 4.556 0.007 0.000 0.265 20 H C 2.322 177.115 175.328 -0.892 0.000 0.964 20 H CA 0.611 56.253 56.048 -0.678 0.000 1.156 20 H CB -0.172 29.000 29.762 -0.982 0.000 1.411 20 H HN 0.547 nan 8.280 nan 0.000 0.558 21 A N 1.293 123.752 122.820 -0.602 0.000 1.903 21 A HA -0.204 4.120 4.320 0.007 0.000 0.219 21 A C 2.780 180.257 177.584 -0.178 0.000 1.191 21 A CA 1.933 53.709 52.037 -0.435 0.000 0.638 21 A CB -1.241 17.613 19.000 -0.243 0.000 0.823 21 A HN 0.466 nan 8.150 nan 0.000 0.451 22 G N -0.502 108.220 108.800 -0.130 0.000 2.440 22 G HA2 -0.217 3.747 3.960 0.007 0.000 0.218 22 G HA3 -0.217 3.747 3.960 0.007 0.000 0.218 22 G C 1.386 176.273 174.900 -0.023 0.000 1.154 22 G CA 1.028 46.103 45.100 -0.042 0.000 0.767 22 G HN 0.724 nan 8.290 nan 0.000 0.552 23 E N -0.337 119.823 120.200 -0.067 0.000 2.106 23 E HA -0.121 4.234 4.350 0.007 0.000 0.192 23 E C 2.209 178.893 176.600 0.141 0.000 0.984 23 E CA 0.875 57.289 56.400 0.023 0.000 0.806 23 E CB -0.210 29.515 29.700 0.040 0.000 0.750 23 E HN 0.505 nan 8.360 nan 0.000 0.458 24 Y N 0.868 121.099 120.300 -0.115 0.000 2.263 24 Y HA 0.018 4.573 4.550 0.007 0.000 0.292 24 Y C 2.574 178.454 175.900 -0.035 0.000 1.130 24 Y CA 0.721 58.738 58.100 -0.139 0.000 1.179 24 Y CB -1.304 37.041 38.460 -0.192 0.000 0.998 24 Y HN 0.057 nan 8.280 nan 0.000 0.532 25 G N 0.236 109.131 108.800 0.160 0.000 2.545 25 G HA2 -0.278 3.686 3.960 0.007 0.000 0.217 25 G HA3 -0.278 3.686 3.960 0.007 0.000 0.217 25 G C 2.028 176.966 174.900 0.063 0.000 1.218 25 G CA 1.817 46.982 45.100 0.109 0.000 0.787 25 G HN 0.443 nan 8.290 nan 0.000 0.571 26 A N 0.545 123.402 122.820 0.062 0.000 1.892 26 A HA -0.154 4.171 4.320 0.007 0.000 0.218 26 A C 2.220 179.834 177.584 0.050 0.000 1.188 26 A CA 2.269 54.340 52.037 0.057 0.000 0.631 26 A CB -0.607 18.424 19.000 0.051 0.000 0.822 26 A HN 0.527 nan 8.150 nan 0.000 0.447 27 E N -0.391 119.848 120.200 0.065 0.000 2.150 27 E HA -0.086 4.268 4.350 0.007 0.000 0.193 27 E C 2.125 178.732 176.600 0.012 0.000 0.985 27 E CA 0.864 57.298 56.400 0.058 0.000 0.814 27 E CB -0.228 29.515 29.700 0.071 0.000 0.752 27 E HN 0.559 nan 8.360 nan 0.000 0.466 28 A N 1.010 123.829 122.820 -0.000 0.000 1.902 28 A HA -0.137 4.187 4.320 0.007 0.000 0.217 28 A C 2.167 179.682 177.584 -0.115 0.000 1.181 28 A CA 0.956 52.971 52.037 -0.037 0.000 0.623 28 A CB -0.558 18.441 19.000 -0.001 0.000 0.818 28 A HN 0.283 nan 8.150 nan 0.000 0.443 29 L N -0.873 120.251 121.223 -0.164 0.000 2.027 29 L HA -0.194 4.150 4.340 0.007 0.000 0.206 29 L C 2.686 179.248 176.870 -0.513 0.000 1.074 29 L CA 1.804 56.378 54.840 -0.443 0.000 0.745 29 L CB -0.463 41.415 42.059 -0.302 0.000 0.898 29 L HN 0.587 nan 8.230 nan 0.000 0.433 30 E N 0.450 120.570 120.200 -0.134 0.000 2.085 30 E HA -0.250 4.104 4.350 0.007 0.000 0.194 30 E C 2.317 178.921 176.600 0.007 0.000 0.994 30 E CA 1.235 57.659 56.400 0.041 0.000 0.801 30 E CB 0.117 29.898 29.700 0.136 0.000 0.743 30 E HN 0.406 nan 8.360 nan 0.000 0.453 31 R N -0.079 120.397 120.500 -0.039 0.000 2.092 31 R HA -0.058 4.286 4.340 0.007 0.000 0.231 31 R C 2.522 178.810 176.300 -0.020 0.000 1.119 31 R CA 1.410 57.495 56.100 -0.026 0.000 0.970 31 R CB -0.305 29.976 30.300 -0.032 0.000 0.864 31 R HN 0.312 nan 8.270 nan 0.000 0.440 32 M N 0.212 119.764 119.600 -0.080 0.000 2.086 32 M HA -0.152 4.332 4.480 0.007 0.000 0.261 32 M C 1.247 177.590 176.300 0.071 0.000 1.067 32 M CA 1.773 57.084 55.300 0.019 0.000 1.116 32 M CB 0.002 32.510 32.600 -0.154 0.000 1.348 32 M HN 0.022 nan 8.290 nan 0.000 0.407 33 F N 0.623 120.615 119.950 0.071 0.000 2.171 33 F HA -0.159 4.372 4.527 0.006 0.000 0.300 33 F C 2.109 177.926 175.800 0.029 0.000 1.090 33 F CA 1.181 59.208 58.000 0.044 0.000 1.293 33 F CB -1.045 37.953 39.000 -0.002 0.000 1.013 33 F HN 0.162 nan 8.300 nan 0.000 0.486 34 L N -1.537 119.784 121.223 0.163 0.000 2.095 34 L HA -0.116 4.228 4.340 0.007 0.000 0.204 34 L C 2.394 179.230 176.870 -0.056 0.000 1.080 34 L CA 0.996 55.870 54.840 0.056 0.000 0.759 34 L CB -0.599 41.480 42.059 0.033 0.000 0.914 34 L HN 0.008 nan 8.230 nan 0.000 0.439 35 S N -0.794 114.803 115.700 -0.172 0.000 2.395 35 S HA 0.045 4.519 4.470 0.007 0.000 0.225 35 S C 0.385 174.516 174.600 -0.782 0.000 1.027 35 S CA 0.808 58.678 58.200 -0.550 0.000 0.965 35 S CB 0.054 62.771 63.200 -0.806 0.000 0.812 35 S HN 0.202 nan 8.310 nan 0.000 0.482 36 F N 1.174 121.177 119.950 0.088 0.000 2.660 36 F HA 0.365 4.896 4.527 0.008 0.000 0.352 36 F C -2.135 173.747 175.800 0.137 0.000 1.257 36 F CA -2.102 55.955 58.000 0.095 0.000 1.200 36 F CB 1.330 40.380 39.000 0.085 0.000 1.473 36 F HN -0.032 nan 8.300 nan 0.000 0.561 37 P HA -0.178 nan 4.420 nan 0.000 0.223 37 P C 1.661 179.078 177.300 0.193 0.000 1.144 37 P CA 1.513 64.723 63.100 0.183 0.000 0.783 37 P CB -0.231 31.531 31.700 0.103 0.000 0.771 38 T N -3.119 111.561 114.554 0.210 0.000 2.962 38 T HA -0.124 4.230 4.350 0.007 0.000 0.270 38 T C 1.710 176.557 174.700 0.244 0.000 1.088 38 T CA 1.861 64.069 62.100 0.180 0.000 1.127 38 T CB -1.750 67.213 68.868 0.158 0.000 0.883 38 T HN 0.251 nan 8.240 nan 0.000 0.493 39 T N 0.160 114.921 114.554 0.346 0.000 2.962 39 T HA 0.034 4.388 4.350 0.007 0.000 0.270 39 T C 1.786 176.835 174.700 0.581 0.000 1.088 39 T CA 0.666 63.056 62.100 0.482 0.000 1.127 39 T CB -0.486 68.634 68.868 0.420 0.000 0.883 39 T HN 0.453 nan 8.240 nan 0.000 0.493 40 K N 1.359 121.988 120.400 0.382 0.000 2.362 40 K HA -0.057 4.268 4.320 0.007 0.000 0.200 40 K C 2.582 179.265 176.600 0.139 0.000 1.046 40 K CA 1.484 57.875 56.287 0.173 0.000 0.952 40 K CB -0.477 32.013 32.500 -0.017 0.000 0.753 40 K HN 0.695 nan 8.250 nan 0.000 0.466 41 T N -1.751 112.843 114.554 0.068 0.000 2.977 41 T HA -0.166 4.188 4.350 0.007 0.000 0.271 41 T C 1.407 175.938 174.700 -0.283 0.000 1.105 41 T CA 0.957 62.966 62.100 -0.152 0.000 1.116 41 T CB -0.288 68.419 68.868 -0.269 0.000 0.878 41 T HN 0.206 nan 8.240 nan 0.000 0.509 42 Y N -0.181 120.128 120.300 0.015 0.000 2.457 42 Y HA 0.445 4.999 4.550 0.008 0.000 0.263 42 Y C 0.395 175.951 175.900 -0.573 0.000 1.164 42 Y CA -0.985 56.960 58.100 -0.259 0.000 1.274 42 Y CB 0.227 38.474 38.460 -0.355 0.000 1.097 42 Y HN 0.247 nan 8.280 nan 0.000 0.523 43 F N 0.094 119.997 119.950 -0.079 0.000 2.688 43 F HA 0.341 4.872 4.527 0.007 0.000 0.376 43 F C -1.786 173.896 175.800 -0.196 0.000 1.428 43 F CA -2.077 55.713 58.000 -0.350 0.000 1.156 43 F CB 0.537 39.120 39.000 -0.694 0.000 1.141 43 F HN -0.123 nan 8.300 nan 0.000 0.521 44 P HA -0.182 nan 4.420 nan 0.000 0.223 44 P C 1.084 178.486 177.300 0.170 0.000 1.151 44 P CA 1.562 64.722 63.100 0.100 0.000 0.787 44 P CB -0.146 31.589 31.700 0.059 0.000 0.788 45 H N -2.626 116.502 119.070 0.096 0.000 2.533 45 H HA 0.269 4.829 4.556 0.007 0.000 0.271 45 H C 0.231 175.760 175.328 0.335 0.000 1.000 45 H CA -0.629 55.519 56.048 0.166 0.000 1.149 45 H CB -1.113 28.741 29.762 0.154 0.000 1.375 45 H HN 0.135 nan 8.280 nan 0.000 0.582 46 F N 1.070 120.856 119.950 -0.275 0.000 2.497 46 F HA 0.229 4.759 4.527 0.006 0.000 0.331 46 F C 0.199 175.918 175.800 -0.135 0.000 1.060 46 F CA -1.437 56.421 58.000 -0.237 0.000 0.989 46 F CB 1.747 40.599 39.000 -0.248 0.000 1.245 46 F HN -0.015 nan 8.300 nan 0.000 0.486 47 D N 2.365 122.785 120.400 0.032 0.000 2.359 47 D HA 0.221 4.865 4.640 0.007 0.000 0.230 47 D C 0.072 176.368 176.300 -0.006 0.000 1.118 47 D CA 0.012 54.006 54.000 -0.009 0.000 0.844 47 D CB 0.893 41.670 40.800 -0.037 0.000 1.059 47 D HN 0.423 nan 8.370 nan 0.000 0.493 48 L N 2.567 123.768 121.223 -0.037 0.000 2.628 48 L HA 0.098 4.443 4.340 0.007 0.000 0.229 48 L C 0.934 177.801 176.870 -0.005 0.000 1.137 48 L CA -0.226 54.560 54.840 -0.090 0.000 0.909 48 L CB -0.351 41.542 42.059 -0.276 0.000 1.137 48 L HN 0.346 nan 8.230 nan 0.000 0.470 49 S N -1.724 113.982 115.700 0.011 0.000 2.579 49 S HA -0.004 4.471 4.470 0.007 0.000 0.275 49 S C 0.044 174.683 174.600 0.065 0.000 1.345 49 S CA -0.468 57.759 58.200 0.045 0.000 1.031 49 S CB 0.539 63.756 63.200 0.029 0.000 0.892 49 S HN 0.304 nan 8.310 nan 0.000 0.529 50 H N 1.041 120.131 119.070 0.034 0.000 3.004 50 H HA 0.381 4.942 4.556 0.008 0.000 0.316 50 H C 1.572 176.920 175.328 0.032 0.000 1.014 50 H CA 1.445 57.517 56.048 0.041 0.000 1.454 50 H CB -0.337 29.444 29.762 0.032 0.000 1.472 50 H HN 1.224 nan 8.280 nan 0.000 0.571 51 G N 3.602 111.983 108.800 -0.698 0.000 2.160 51 G HA2 -0.317 3.648 3.960 0.007 0.000 0.251 51 G HA3 -0.317 3.648 3.960 0.007 0.000 0.251 51 G C 0.340 175.133 174.900 -0.179 0.000 1.008 51 G CA 0.495 45.324 45.100 -0.452 0.000 0.724 51 G HN 1.067 nan 8.290 nan 0.000 0.514 52 S N -0.390 115.238 115.700 -0.121 0.000 2.549 52 S HA 0.610 5.084 4.470 0.007 0.000 0.283 52 S C 1.776 176.326 174.600 -0.083 0.000 1.320 52 S CA 0.570 58.723 58.200 -0.077 0.000 1.058 52 S CB 1.642 64.810 63.200 -0.053 0.000 0.882 52 S HN 1.750 nan 8.310 nan 0.000 0.498 53 A N 3.220 125.986 122.820 -0.089 0.000 2.019 53 A HA -0.086 4.239 4.320 0.007 0.000 0.219 53 A C 2.295 179.805 177.584 -0.123 0.000 1.164 53 A CA 1.470 53.456 52.037 -0.086 0.000 0.644 53 A CB -0.738 18.217 19.000 -0.076 0.000 0.805 53 A HN 0.952 nan 8.150 nan 0.000 0.449 54 Q N -0.672 118.997 119.800 -0.219 0.000 2.083 54 Q HA -0.087 4.257 4.340 0.007 0.000 0.198 54 Q C 2.108 177.944 176.000 -0.274 0.000 0.969 54 Q CA 1.573 57.097 55.803 -0.465 0.000 0.838 54 Q CB -0.174 28.012 28.738 -0.921 0.000 0.900 54 Q HN 0.517 nan 8.270 nan 0.000 0.436 55 V N 1.084 120.968 119.914 -0.051 0.000 2.358 55 V HA -0.244 3.881 4.120 0.007 0.000 0.246 55 V C 2.027 178.210 176.094 0.148 0.000 1.047 55 V CA 1.619 64.041 62.300 0.202 0.000 1.035 55 V CB -0.410 31.534 31.823 0.202 0.000 0.658 55 V HN 0.273 nan 8.190 nan 0.000 0.452 56 K N 0.412 120.839 120.400 0.044 0.000 2.009 56 K HA -0.136 4.188 4.320 0.007 0.000 0.210 56 K C 2.309 178.941 176.600 0.054 0.000 1.049 56 K CA 1.648 57.953 56.287 0.030 0.000 0.929 56 K CB -0.801 31.692 32.500 -0.010 0.000 0.714 56 K HN 0.536 nan 8.250 nan 0.000 0.440 57 G N 0.407 109.232 108.800 0.042 0.000 2.440 57 G HA2 -0.322 3.642 3.960 0.007 0.000 0.218 57 G HA3 -0.322 3.642 3.960 0.007 0.000 0.218 57 G C 1.341 176.327 174.900 0.143 0.000 1.154 57 G CA 1.480 46.618 45.100 0.063 0.000 0.767 57 G HN 0.389 nan 8.290 nan 0.000 0.552 58 H N 0.734 119.884 119.070 0.132 0.000 2.389 58 H HA 0.041 4.600 4.556 0.006 0.000 0.299 58 H C 2.656 178.094 175.328 0.184 0.000 1.081 58 H CA 1.739 57.934 56.048 0.246 0.000 1.345 58 H CB -0.537 29.523 29.762 0.497 0.000 1.393 58 H HN 0.229 nan 8.280 nan 0.000 0.520 59 G N 0.401 109.249 108.800 0.080 0.000 2.440 59 G HA2 -0.360 3.604 3.960 0.007 0.000 0.218 59 G HA3 -0.360 3.604 3.960 0.007 0.000 0.218 59 G C 1.735 176.639 174.900 0.008 0.000 1.154 59 G CA 0.954 46.064 45.100 0.016 0.000 0.767 59 G HN 0.485 nan 8.290 nan 0.000 0.552 60 K N 0.525 120.942 120.400 0.028 0.000 2.009 60 K HA -0.097 4.228 4.320 0.007 0.000 0.210 60 K C 2.468 179.089 176.600 0.034 0.000 1.049 60 K CA 1.641 57.947 56.287 0.031 0.000 0.929 60 K CB -0.218 32.301 32.500 0.032 0.000 0.714 60 K HN 0.207 nan 8.250 nan 0.000 0.440 61 K N 0.072 120.487 120.400 0.024 0.000 2.044 61 K HA -0.158 4.166 4.320 0.007 0.000 0.210 61 K C 1.977 178.576 176.600 -0.001 0.000 1.049 61 K CA 1.913 58.217 56.287 0.029 0.000 0.927 61 K CB -0.234 32.303 32.500 0.063 0.000 0.713 61 K HN 0.001 nan 8.250 nan 0.000 0.443 62 V N 0.841 120.702 119.914 -0.089 0.000 2.358 62 V HA -0.262 3.863 4.120 0.007 0.000 0.246 62 V C 2.242 178.367 176.094 0.051 0.000 1.047 62 V CA 1.975 64.246 62.300 -0.049 0.000 1.035 62 V CB -0.719 31.028 31.823 -0.127 0.000 0.658 62 V HN 0.417 nan 8.190 nan 0.000 0.452 63 A N 0.274 123.154 122.820 0.100 0.000 1.865 63 A HA -0.284 4.041 4.320 0.007 0.000 0.217 63 A C 1.977 179.698 177.584 0.229 0.000 1.191 63 A CA 2.208 54.389 52.037 0.240 0.000 0.623 63 A CB -0.821 18.307 19.000 0.213 0.000 0.826 63 A HN 0.532 nan 8.150 nan 0.000 0.444 64 D N 0.096 120.584 120.400 0.146 0.000 2.133 64 D HA -0.111 4.534 4.640 0.007 0.000 0.195 64 D C 2.119 178.477 176.300 0.097 0.000 0.997 64 D CA 1.681 55.757 54.000 0.127 0.000 0.840 64 D CB -0.457 40.396 40.800 0.088 0.000 0.947 64 D HN 0.464 nan 8.370 nan 0.000 0.452 65 A N 0.279 123.139 122.820 0.067 0.000 1.969 65 A HA -0.056 4.269 4.320 0.007 0.000 0.218 65 A C 2.334 179.917 177.584 -0.002 0.000 1.169 65 A CA 0.629 52.687 52.037 0.035 0.000 0.635 65 A CB -0.591 18.430 19.000 0.035 0.000 0.810 65 A HN 0.200 nan 8.150 nan 0.000 0.445 66 L N -0.683 120.520 121.223 -0.032 0.000 2.093 66 L HA -0.148 4.196 4.340 0.007 0.000 0.208 66 L C 2.766 179.469 176.870 -0.277 0.000 1.085 66 L CA 1.754 56.486 54.840 -0.182 0.000 0.755 66 L CB -0.828 41.059 42.059 -0.286 0.000 0.904 66 L HN 0.365 nan 8.230 nan 0.000 0.435 67 T N -0.668 113.818 114.554 -0.114 0.000 2.708 67 T HA -0.210 4.145 4.350 0.007 0.000 0.266 67 T C 1.663 176.396 174.700 0.055 0.000 1.037 67 T CA 1.821 63.938 62.100 0.027 0.000 1.146 67 T CB -0.355 68.708 68.868 0.325 0.000 0.865 67 T HN 0.274 nan 8.240 nan 0.000 0.435 68 N N 1.376 120.132 118.700 0.093 0.000 2.205 68 N HA -0.056 4.688 4.740 0.007 0.000 0.186 68 N C 1.779 177.426 175.510 0.229 0.000 1.015 68 N CA 1.421 54.569 53.050 0.163 0.000 0.862 68 N CB -0.372 38.166 38.487 0.085 0.000 0.986 68 N HN 0.385 nan 8.380 nan 0.000 0.429 69 A N -0.479 122.412 122.820 0.118 0.000 1.970 69 A HA 0.039 4.363 4.320 0.007 0.000 0.216 69 A C 2.335 180.050 177.584 0.219 0.000 1.170 69 A CA 1.065 53.198 52.037 0.159 0.000 0.645 69 A CB -0.514 18.533 19.000 0.078 0.000 0.816 69 A HN 0.168 nan 8.150 nan 0.000 0.447 70 V N -0.107 119.852 119.914 0.076 0.000 2.358 70 V HA -0.202 3.923 4.120 0.007 0.000 0.246 70 V C 3.026 179.096 176.094 -0.039 0.000 1.047 70 V CA 1.778 64.012 62.300 -0.111 0.000 1.035 70 V CB -1.108 30.525 31.823 -0.316 0.000 0.658 70 V HN 0.576 nan 8.190 nan 0.000 0.452 71 A N -0.538 122.283 122.820 0.001 0.000 1.972 71 A HA -0.201 4.124 4.320 0.007 0.000 0.219 71 A C 1.556 178.969 177.584 -0.285 0.000 1.169 71 A CA 1.733 53.709 52.037 -0.102 0.000 0.635 71 A CB -0.564 18.399 19.000 -0.060 0.000 0.810 71 A HN 0.745 nan 8.150 nan 0.000 0.446 72 H N -1.936 117.148 119.070 0.022 0.000 2.481 72 H HA 0.341 4.904 4.556 0.012 0.000 0.273 72 H C 1.093 176.444 175.328 0.039 0.000 1.145 72 H CA -0.014 56.048 56.048 0.025 0.000 0.964 72 H CB 0.267 30.042 29.762 0.021 0.000 1.722 72 H HN 0.117 nan 8.280 nan 0.000 0.573 73 V N 0.217 120.190 119.914 0.098 0.000 2.453 73 V HA -0.277 3.848 4.120 0.007 0.000 0.252 73 V C 1.417 177.566 176.094 0.091 0.000 1.068 73 V CA 2.203 64.572 62.300 0.116 0.000 1.070 73 V CB 0.039 31.886 31.823 0.040 0.000 0.664 73 V HN 0.595 nan 8.190 nan 0.000 0.461 74 D N -0.939 119.499 120.400 0.063 0.000 2.289 74 D HA -0.026 4.619 4.640 0.007 0.000 0.207 74 D C 0.967 177.301 176.300 0.056 0.000 0.966 74 D CA 1.023 55.051 54.000 0.047 0.000 0.868 74 D CB 0.144 40.959 40.800 0.025 0.000 0.943 74 D HN 0.506 nan 8.370 nan 0.000 0.514 75 D N -0.382 120.071 120.400 0.088 0.000 2.891 75 D HA 0.164 4.808 4.640 0.007 0.000 0.332 75 D C 1.513 177.854 176.300 0.069 0.000 1.369 75 D CA -0.124 53.924 54.000 0.081 0.000 0.827 75 D CB 0.065 40.933 40.800 0.114 0.000 1.141 75 D HN -0.124 nan 8.370 nan 0.000 0.464 76 M N 0.236 119.869 119.600 0.055 0.000 2.073 76 M HA -0.101 4.383 4.480 0.007 0.000 0.258 76 M C -0.773 175.512 176.300 -0.025 0.000 1.070 76 M CA 1.949 57.260 55.300 0.018 0.000 1.103 76 M CB -1.061 31.538 32.600 -0.001 0.000 1.321 76 M HN 0.091 nan 8.290 nan 0.000 0.405 77 P HA -0.147 nan 4.420 nan 0.000 0.217 77 P C 0.460 177.740 177.300 -0.033 0.000 1.151 77 P CA 1.587 64.665 63.100 -0.037 0.000 0.849 77 P CB -0.218 31.466 31.700 -0.027 0.000 0.787 78 N N -1.165 117.521 118.700 -0.023 0.000 2.220 78 N HA 0.017 4.761 4.740 0.007 0.000 0.182 78 N C 1.753 177.221 175.510 -0.068 0.000 1.023 78 N CA 0.971 54.004 53.050 -0.029 0.000 0.856 78 N CB -0.701 37.782 38.487 -0.008 0.000 0.997 78 N HN -0.036 nan 8.380 nan 0.000 0.429 79 A N 0.265 123.021 122.820 -0.106 0.000 2.070 79 A HA 0.005 4.329 4.320 0.007 0.000 0.220 79 A C 1.473 178.969 177.584 -0.146 0.000 1.159 79 A CA 1.022 52.917 52.037 -0.237 0.000 0.656 79 A CB -0.371 18.370 19.000 -0.431 0.000 0.800 79 A HN 0.245 nan 8.150 nan 0.000 0.453 80 L N 0.090 121.261 121.223 -0.086 0.000 2.769 80 L HA 0.055 4.399 4.340 0.007 0.000 0.240 80 L C 2.260 179.109 176.870 -0.034 0.000 1.163 80 L CA 0.544 55.349 54.840 -0.059 0.000 0.962 80 L CB 0.010 42.026 42.059 -0.072 0.000 1.258 80 L HN 0.485 nan 8.230 nan 0.000 0.513 81 S N 1.216 116.898 115.700 -0.030 0.000 2.368 81 S HA -0.321 4.153 4.470 0.007 0.000 0.226 81 S C 2.193 176.802 174.600 0.015 0.000 1.044 81 S CA 1.430 59.625 58.200 -0.008 0.000 1.062 81 S CB -0.392 62.805 63.200 -0.006 0.000 0.931 81 S HN 0.400 nan 8.310 nan 0.000 0.440 82 A N 1.364 124.195 122.820 0.019 0.000 1.940 82 A HA 0.091 4.415 4.320 0.007 0.000 0.219 82 A C 2.299 179.924 177.584 0.068 0.000 1.176 82 A CA 1.598 53.659 52.037 0.041 0.000 0.631 82 A CB -0.843 18.178 19.000 0.035 0.000 0.814 82 A HN 0.501 nan 8.150 nan 0.000 0.446 83 L N -0.418 120.849 121.223 0.074 0.000 2.109 83 L HA -0.078 4.267 4.340 0.007 0.000 0.207 83 L C 2.770 179.750 176.870 0.182 0.000 1.086 83 L CA 1.809 56.740 54.840 0.152 0.000 0.760 83 L CB -0.318 41.810 42.059 0.114 0.000 0.910 83 L HN 0.306 nan 8.230 nan 0.000 0.437 84 S N -0.576 115.162 115.700 0.064 0.000 2.370 84 S HA -0.202 4.272 4.470 0.007 0.000 0.226 84 S C 1.550 176.160 174.600 0.016 0.000 1.033 84 S CA 1.407 59.622 58.200 0.025 0.000 1.011 84 S CB -0.326 62.861 63.200 -0.022 0.000 0.852 84 S HN 0.468 nan 8.310 nan 0.000 0.457 85 D N 1.187 121.594 120.400 0.011 0.000 2.078 85 D HA -0.056 4.588 4.640 0.007 0.000 0.193 85 D C 1.999 178.277 176.300 -0.037 0.000 0.990 85 D CA 0.724 54.711 54.000 -0.021 0.000 0.827 85 D CB -0.633 40.229 40.800 0.103 0.000 0.975 85 D HN 0.224 nan 8.370 nan 0.000 0.451 86 L N 0.558 121.812 121.223 0.051 0.000 2.013 86 L HA -0.251 4.093 4.340 0.007 0.000 0.212 86 L C 2.134 178.973 176.870 -0.051 0.000 1.073 86 L CA 2.012 56.860 54.840 0.014 0.000 0.753 86 L CB -0.578 41.496 42.059 0.025 0.000 0.890 86 L HN 0.097 nan 8.230 nan 0.000 0.432 87 H N -0.682 118.400 119.070 0.021 0.000 2.357 87 H HA 0.042 4.601 4.556 0.005 0.000 0.301 87 H C 2.155 177.423 175.328 -0.100 0.000 1.082 87 H CA 1.480 57.578 56.048 0.084 0.000 1.342 87 H CB -0.447 29.498 29.762 0.305 0.000 1.389 87 H HN 0.532 nan 8.280 nan 0.000 0.511 88 A N 0.342 123.069 122.820 -0.155 0.000 1.897 88 A HA -0.145 4.180 4.320 0.007 0.000 0.215 88 A C 1.481 178.727 177.584 -0.563 0.000 1.181 88 A CA 1.612 53.261 52.037 -0.646 0.000 0.620 88 A CB -0.186 18.460 19.000 -0.589 0.000 0.821 88 A HN 0.465 nan 8.150 nan 0.000 0.443 89 H N -1.740 117.246 119.070 -0.140 0.000 2.604 89 H HA 0.190 4.748 4.556 0.003 0.000 0.273 89 H C 1.766 177.035 175.328 -0.098 0.000 0.971 89 H CA 1.223 57.204 56.048 -0.111 0.000 1.249 89 H CB 0.270 29.994 29.762 -0.063 0.000 1.449 89 H HN 0.570 nan 8.280 nan 0.000 0.512 90 K N 0.805 121.198 120.400 -0.011 0.000 2.267 90 K HA 0.129 4.453 4.320 0.007 0.000 0.213 90 K C 1.946 178.497 176.600 -0.082 0.000 1.060 90 K CA 0.046 56.309 56.287 -0.040 0.000 0.935 90 K CB 0.301 32.777 32.500 -0.040 0.000 1.096 90 K HN -0.019 nan 8.250 nan 0.000 0.468 91 L N 1.025 122.172 121.223 -0.127 0.000 2.027 91 L HA -0.010 4.335 4.340 0.007 0.000 0.206 91 L C 0.658 177.497 176.870 -0.051 0.000 1.074 91 L CA 0.997 55.755 54.840 -0.137 0.000 0.745 91 L CB -0.369 41.512 42.059 -0.296 0.000 0.898 91 L HN 0.320 nan 8.230 nan 0.000 0.433 92 R N -0.422 120.036 120.500 -0.071 0.000 3.333 92 R HA -0.138 4.206 4.340 0.007 0.000 0.256 92 R C -0.598 175.787 176.300 0.142 0.000 1.010 92 R CA -0.180 55.880 56.100 -0.066 0.000 0.680 92 R CB -2.059 28.199 30.300 -0.070 0.000 1.102 92 R HN 0.110 nan 8.270 nan 0.000 0.440 93 V N 0.984 121.006 119.914 0.180 0.000 2.637 93 V HA -0.010 4.114 4.120 0.007 0.000 0.296 93 V C 1.227 177.481 176.094 0.267 0.000 1.046 93 V CA -0.055 62.207 62.300 -0.062 0.000 1.066 93 V CB 1.134 32.758 31.823 -0.333 0.000 0.968 93 V HN 0.198 nan 8.190 nan 0.000 0.483 94 D N 5.979 126.514 120.400 0.225 0.000 2.458 94 D HA 0.058 4.703 4.640 0.007 0.000 0.243 94 D C -1.575 174.848 176.300 0.204 0.000 1.146 94 D CA -1.267 52.894 54.000 0.268 0.000 0.877 94 D CB 1.901 42.853 40.800 0.252 0.000 1.176 94 D HN 0.267 nan 8.370 nan 0.000 0.461 95 P HA -0.163 nan 4.420 nan 0.000 0.218 95 P C 1.507 178.888 177.300 0.135 0.000 1.146 95 P CA 0.545 63.703 63.100 0.097 0.000 0.820 95 P CB 0.308 31.933 31.700 -0.126 0.000 0.778 96 V N -0.433 119.528 119.914 0.078 0.000 2.490 96 V HA -0.264 3.861 4.120 0.007 0.000 0.250 96 V C 1.707 177.805 176.094 0.007 0.000 1.061 96 V CA 2.091 64.410 62.300 0.032 0.000 1.064 96 V CB -1.498 30.340 31.823 0.024 0.000 0.670 96 V HN 0.189 nan 8.190 nan 0.000 0.461 97 N N -0.138 118.559 118.700 -0.005 0.000 2.381 97 N HA -0.100 4.645 4.740 0.007 0.000 0.182 97 N C 1.544 176.948 175.510 -0.177 0.000 1.025 97 N CA 1.070 54.047 53.050 -0.122 0.000 0.888 97 N CB -0.325 38.039 38.487 -0.206 0.000 0.965 97 N HN 0.462 nan 8.380 nan 0.000 0.438 98 F N 1.351 121.231 119.950 -0.117 0.000 2.216 98 F HA -0.071 4.459 4.527 0.006 0.000 0.300 98 F C 1.946 177.681 175.800 -0.109 0.000 1.085 98 F CA 0.949 58.875 58.000 -0.124 0.000 1.326 98 F CB -0.068 38.831 39.000 -0.167 0.000 1.027 98 F HN -0.010 nan 8.300 nan 0.000 0.497 99 K N 0.214 120.637 120.400 0.038 0.000 2.155 99 K HA -0.068 4.257 4.320 0.007 0.000 0.203 99 K C 1.873 178.423 176.600 -0.082 0.000 1.052 99 K CA 1.042 57.316 56.287 -0.021 0.000 0.948 99 K CB -0.270 32.198 32.500 -0.053 0.000 0.728 99 K HN 0.313 nan 8.250 nan 0.000 0.448 100 L N 0.812 121.924 121.223 -0.184 0.000 2.072 100 L HA -0.085 4.259 4.340 0.007 0.000 0.205 100 L C 2.421 179.244 176.870 -0.078 0.000 1.079 100 L CA 0.747 55.394 54.840 -0.323 0.000 0.752 100 L CB -0.420 41.318 42.059 -0.535 0.000 0.906 100 L HN 0.185 nan 8.230 nan 0.000 0.436 101 L N -0.523 120.660 121.223 -0.066 0.000 2.027 101 L HA -0.188 4.157 4.340 0.007 0.000 0.206 101 L C 2.753 179.636 176.870 0.021 0.000 1.074 101 L CA 1.358 56.178 54.840 -0.034 0.000 0.745 101 L CB -0.108 41.906 42.059 -0.075 0.000 0.898 101 L HN 0.263 nan 8.230 nan 0.000 0.433 102 S N -0.955 114.768 115.700 0.038 0.000 2.359 102 S HA -0.329 4.145 4.470 0.007 0.000 0.223 102 S C 1.786 176.451 174.600 0.109 0.000 1.039 102 S CA 1.840 60.083 58.200 0.071 0.000 1.042 102 S CB -0.630 62.610 63.200 0.067 0.000 0.915 102 S HN 0.633 nan 8.310 nan 0.000 0.439 103 H N 0.678 119.770 119.070 0.036 0.000 2.289 103 H HA -0.130 4.430 4.556 0.007 0.000 0.296 103 H C 2.169 177.542 175.328 0.075 0.000 1.091 103 H CA 1.962 58.051 56.048 0.068 0.000 1.274 103 H CB -0.872 28.930 29.762 0.065 0.000 1.364 103 H HN 0.393 nan 8.280 nan 0.000 0.490 104 C N -0.073 119.205 119.300 -0.037 0.000 2.419 104 C HA -0.066 4.398 4.460 0.007 0.000 0.281 104 C C 2.776 177.709 174.990 -0.095 0.000 1.336 104 C CA 0.648 59.612 59.018 -0.089 0.000 1.770 104 C CB -1.179 26.583 27.740 0.037 0.000 1.929 104 C HN 0.550 nan 8.230 nan 0.000 0.509 105 L N 0.097 121.302 121.223 -0.030 0.000 2.109 105 L HA 0.035 4.379 4.340 0.007 0.000 0.207 105 L C 2.289 179.150 176.870 -0.015 0.000 1.086 105 L CA 1.550 56.405 54.840 0.025 0.000 0.760 105 L CB -0.955 41.162 42.059 0.096 0.000 0.910 105 L HN 0.303 nan 8.230 nan 0.000 0.437 106 L N -1.972 119.225 121.223 -0.044 0.000 1.994 106 L HA -0.213 4.132 4.340 0.007 0.000 0.208 106 L C 2.449 179.116 176.870 -0.338 0.000 1.071 106 L CA 0.961 55.745 54.840 -0.093 0.000 0.745 106 L CB -0.624 41.444 42.059 0.014 0.000 0.892 106 L HN 0.037 nan 8.230 nan 0.000 0.431 107 V N -0.256 119.454 119.914 -0.340 0.000 2.282 107 V HA -0.356 3.769 4.120 0.007 0.000 0.249 107 V C 2.576 178.474 176.094 -0.326 0.000 1.057 107 V CA 2.531 64.615 62.300 -0.359 0.000 1.032 107 V CB -0.923 30.695 31.823 -0.341 0.000 0.645 107 V HN 0.514 nan 8.190 nan 0.000 0.447 108 T N 0.197 114.608 114.554 -0.239 0.000 2.720 108 T HA -0.148 4.207 4.350 0.007 0.000 0.268 108 T C 1.857 176.397 174.700 -0.267 0.000 1.037 108 T CA 1.613 63.598 62.100 -0.191 0.000 1.144 108 T CB -0.285 68.502 68.868 -0.135 0.000 0.864 108 T HN 0.305 nan 8.240 nan 0.000 0.444 109 L N 0.552 121.597 121.223 -0.296 0.000 2.056 109 L HA -0.046 4.299 4.340 0.007 0.000 0.207 109 L C 3.098 179.678 176.870 -0.483 0.000 1.078 109 L CA 1.100 55.764 54.840 -0.292 0.000 0.749 109 L CB -0.777 41.230 42.059 -0.086 0.000 0.901 109 L HN 0.251 nan 8.230 nan 0.000 0.433 110 A N 0.426 122.725 122.820 -0.869 0.000 1.873 110 A HA -0.259 4.066 4.320 0.007 0.000 0.218 110 A C 2.491 179.796 177.584 -0.466 0.000 1.193 110 A CA 2.067 53.480 52.037 -1.041 0.000 0.629 110 A CB -0.832 17.507 19.000 -1.101 0.000 0.826 110 A HN 0.415 nan 8.150 nan 0.000 0.447 111 A N -2.131 120.449 122.820 -0.400 0.000 2.070 111 A HA -0.148 4.176 4.320 0.007 0.000 0.220 111 A C 1.903 179.207 177.584 -0.466 0.000 1.159 111 A CA 1.582 53.389 52.037 -0.383 0.000 0.656 111 A CB -0.641 18.119 19.000 -0.400 0.000 0.800 111 A HN 0.736 nan 8.150 nan 0.000 0.453 112 H N -2.217 116.644 119.070 -0.349 0.000 2.885 112 H HA 0.340 4.901 4.556 0.008 0.000 0.260 112 H C -0.134 175.082 175.328 -0.186 0.000 0.985 112 H CA 0.141 55.996 56.048 -0.321 0.000 1.210 112 H CB 0.558 29.948 29.762 -0.620 0.000 1.466 112 H HN 0.293 nan 8.280 nan 0.000 0.493 113 L N 3.091 124.284 121.223 -0.050 0.000 2.732 113 L HA 0.190 4.534 4.340 0.007 0.000 0.246 113 L C -1.690 175.213 176.870 0.056 0.000 1.407 113 L CA -1.334 53.522 54.840 0.026 0.000 0.861 113 L CB 1.380 43.484 42.059 0.074 0.000 1.161 113 L HN -0.052 nan 8.230 nan 0.000 0.510 114 P HA -0.282 nan 4.420 nan 0.000 0.213 114 P C 1.506 178.858 177.300 0.087 0.000 1.176 114 P CA 1.955 65.079 63.100 0.041 0.000 0.919 114 P CB 0.401 32.100 31.700 -0.001 0.000 0.791 115 A N -0.060 122.795 122.820 0.059 0.000 1.978 115 A HA -0.201 4.123 4.320 0.007 0.000 0.220 115 A C 1.959 179.588 177.584 0.074 0.000 1.170 115 A CA 2.007 54.078 52.037 0.056 0.000 0.636 115 A CB -1.134 17.889 19.000 0.037 0.000 0.810 115 A HN 0.212 nan 8.150 nan 0.000 0.448 116 E N -1.781 118.480 120.200 0.101 0.000 2.447 116 E HA 0.141 4.495 4.350 0.007 0.000 0.195 116 E C 0.278 176.971 176.600 0.155 0.000 1.028 116 E CA -0.091 56.374 56.400 0.109 0.000 0.876 116 E CB -0.087 29.678 29.700 0.108 0.000 0.885 116 E HN 0.540 nan 8.360 nan 0.000 0.500 117 F N 2.609 122.571 119.950 0.020 0.000 2.752 117 F HA 0.133 4.664 4.527 0.007 0.000 0.332 117 F C 0.444 176.273 175.800 0.048 0.000 1.188 117 F CA -0.584 57.431 58.000 0.025 0.000 1.296 117 F CB -0.598 38.394 39.000 -0.014 0.000 1.526 117 F HN -0.188 nan 8.300 nan 0.000 0.576 118 T N -0.335 114.140 114.554 -0.132 0.000 2.766 118 T HA 0.200 4.555 4.350 0.007 0.000 0.295 118 T C -1.496 173.065 174.700 -0.232 0.000 1.024 118 T CA -1.418 60.608 62.100 -0.123 0.000 1.018 118 T CB 1.132 69.966 68.868 -0.058 0.000 1.002 118 T HN 0.077 nan 8.240 nan 0.000 0.532 119 P HA -0.074 nan 4.420 nan 0.000 0.216 119 P C 1.624 178.840 177.300 -0.141 0.000 1.153 119 P CA 1.742 64.768 63.100 -0.123 0.000 0.858 119 P CB -0.316 31.342 31.700 -0.070 0.000 0.789 120 A N -1.000 121.757 122.820 -0.104 0.000 1.968 120 A HA -0.103 4.221 4.320 0.007 0.000 0.217 120 A C 2.280 179.815 177.584 -0.081 0.000 1.169 120 A CA 1.447 53.436 52.037 -0.080 0.000 0.638 120 A CB -1.517 17.453 19.000 -0.051 0.000 0.812 120 A HN 0.039 nan 8.150 nan 0.000 0.446 121 V N -0.694 119.151 119.914 -0.115 0.000 2.453 121 V HA -0.239 3.885 4.120 0.007 0.000 0.247 121 V C 2.354 178.377 176.094 -0.118 0.000 1.048 121 V CA 2.037 64.279 62.300 -0.097 0.000 1.049 121 V CB -1.001 30.776 31.823 -0.076 0.000 0.672 121 V HN 0.855 nan 8.190 nan 0.000 0.457 122 H N 0.401 119.181 119.070 -0.484 0.000 2.319 122 H HA -0.193 4.367 4.556 0.007 0.000 0.299 122 H C 2.263 177.514 175.328 -0.127 0.000 1.092 122 H CA 1.492 57.226 56.048 -0.523 0.000 1.302 122 H CB 0.114 29.418 29.762 -0.763 0.000 1.373 122 H HN 0.412 nan 8.280 nan 0.000 0.497 123 A N 0.171 122.960 122.820 -0.053 0.000 1.877 123 A HA -0.175 4.149 4.320 0.007 0.000 0.216 123 A C 2.607 180.212 177.584 0.035 0.000 1.186 123 A CA 1.807 53.814 52.037 -0.051 0.000 0.620 123 A CB -0.812 18.135 19.000 -0.088 0.000 0.822 123 A HN 0.499 nan 8.150 nan 0.000 0.443 124 S N -0.165 115.557 115.700 0.037 0.000 2.356 124 S HA -0.092 4.382 4.470 0.007 0.000 0.223 124 S C 1.865 176.546 174.600 0.135 0.000 1.032 124 S CA 1.440 59.677 58.200 0.062 0.000 1.005 124 S CB -0.481 62.736 63.200 0.027 0.000 0.867 124 S HN 0.492 nan 8.310 nan 0.000 0.449 125 L N 1.075 122.399 121.223 0.169 0.000 2.046 125 L HA -0.193 4.151 4.340 0.007 0.000 0.208 125 L C 2.394 179.439 176.870 0.292 0.000 1.077 125 L CA 1.589 56.589 54.840 0.267 0.000 0.747 125 L CB -0.600 41.646 42.059 0.312 0.000 0.896 125 L HN 0.311 nan 8.230 nan 0.000 0.432 126 D N 0.124 120.675 120.400 0.252 0.000 2.092 126 D HA -0.219 4.426 4.640 0.007 0.000 0.193 126 D C 2.152 178.534 176.300 0.138 0.000 0.994 126 D CA 1.498 55.621 54.000 0.206 0.000 0.828 126 D CB 0.144 41.065 40.800 0.202 0.000 0.963 126 D HN 0.113 nan 8.370 nan 0.000 0.450 127 K N -0.889 119.585 120.400 0.123 0.000 2.097 127 K HA -0.129 4.196 4.320 0.007 0.000 0.206 127 K C 2.035 178.698 176.600 0.104 0.000 1.049 127 K CA 0.890 57.229 56.287 0.087 0.000 0.933 127 K CB -0.304 32.240 32.500 0.075 0.000 0.717 127 K HN 0.228 nan 8.250 nan 0.000 0.442 128 F N 1.758 121.713 119.950 0.007 0.000 2.113 128 F HA -0.126 4.404 4.527 0.006 0.000 0.297 128 F C 1.724 177.507 175.800 -0.028 0.000 1.103 128 F CA 1.259 59.249 58.000 -0.015 0.000 1.248 128 F CB -0.277 38.714 39.000 -0.014 0.000 0.999 128 F HN -0.136 nan 8.300 nan 0.000 0.475 129 L N 0.007 121.163 121.223 -0.112 0.000 2.083 129 L HA -0.186 4.158 4.340 0.007 0.000 0.209 129 L C 2.774 179.535 176.870 -0.182 0.000 1.083 129 L CA 1.123 55.840 54.840 -0.205 0.000 0.752 129 L CB -1.118 40.945 42.059 0.008 0.000 0.899 129 L HN 0.295 nan 8.230 nan 0.000 0.433 130 A N -0.802 121.959 122.820 -0.098 0.000 1.898 130 A HA -0.176 4.149 4.320 0.007 0.000 0.216 130 A C 2.505 179.996 177.584 -0.156 0.000 1.181 130 A CA 1.950 53.930 52.037 -0.095 0.000 0.620 130 A CB -0.564 18.409 19.000 -0.044 0.000 0.819 130 A HN 0.351 nan 8.150 nan 0.000 0.442 131 S N -0.342 115.259 115.700 -0.166 0.000 2.356 131 S HA -0.141 4.333 4.470 0.007 0.000 0.223 131 S C 1.894 176.336 174.600 -0.263 0.000 1.032 131 S CA 1.493 59.585 58.200 -0.179 0.000 1.005 131 S CB -0.488 62.637 63.200 -0.124 0.000 0.867 131 S HN 0.341 nan 8.310 nan 0.000 0.449 132 V N 1.576 121.254 119.914 -0.393 0.000 2.407 132 V HA -0.157 3.968 4.120 0.007 0.000 0.248 132 V C 2.397 178.289 176.094 -0.338 0.000 1.055 132 V CA 1.840 63.895 62.300 -0.408 0.000 1.049 132 V CB -0.852 30.620 31.823 -0.584 0.000 0.662 132 V HN 0.419 nan 8.190 nan 0.000 0.455 133 S N -0.489 115.023 115.700 -0.315 0.000 2.368 133 S HA -0.189 4.286 4.470 0.007 0.000 0.224 133 S C 2.107 176.396 174.600 -0.518 0.000 1.029 133 S CA 1.864 59.820 58.200 -0.407 0.000 0.988 133 S CB -0.393 62.666 63.200 -0.235 0.000 0.838 133 S HN 0.669 nan 8.310 nan 0.000 0.462 134 T N 2.179 116.524 114.554 -0.347 0.000 2.684 134 T HA -0.082 4.272 4.350 0.007 0.000 0.267 134 T C 1.938 176.460 174.700 -0.298 0.000 1.036 134 T CA 1.350 63.272 62.100 -0.296 0.000 1.148 134 T CB -0.472 68.279 68.868 -0.194 0.000 0.863 134 T HN 0.162 nan 8.240 nan 0.000 0.436 135 V N 1.522 121.276 119.914 -0.266 0.000 2.295 135 V HA -0.099 4.025 4.120 0.007 0.000 0.246 135 V C 2.498 178.439 176.094 -0.255 0.000 1.049 135 V CA 1.381 63.551 62.300 -0.216 0.000 1.024 135 V CB -0.584 31.132 31.823 -0.178 0.000 0.648 135 V HN 0.457 nan 8.190 nan 0.000 0.447 136 L N 0.627 121.628 121.223 -0.370 0.000 2.265 136 L HA -0.106 4.238 4.340 0.007 0.000 0.215 136 L C 2.176 178.755 176.870 -0.486 0.000 1.117 136 L CA 2.105 56.684 54.840 -0.435 0.000 0.782 136 L CB -0.733 40.990 42.059 -0.559 0.000 0.914 136 L HN 0.647 nan 8.230 nan 0.000 0.441 137 T N -5.817 108.364 114.554 -0.620 0.000 3.129 137 T HA 0.037 4.392 4.350 0.007 0.000 0.267 137 T C 1.649 176.138 174.700 -0.351 0.000 1.018 137 T CA 0.387 62.047 62.100 -0.734 0.000 0.903 137 T CB 0.237 68.463 68.868 -1.071 0.000 1.067 137 T HN 0.268 nan 8.240 nan 0.000 0.549 138 S N 2.037 117.612 115.700 -0.209 0.000 2.423 138 S HA 0.013 4.487 4.470 0.007 0.000 0.231 138 S C 1.507 176.100 174.600 -0.011 0.000 1.014 138 S CA 0.272 58.407 58.200 -0.107 0.000 0.965 138 S CB -0.483 62.656 63.200 -0.102 0.000 0.785 138 S HN 0.576 nan 8.310 nan 0.000 0.495 139 K N 0.312 120.738 120.400 0.043 0.000 2.500 139 K HA 0.283 4.607 4.320 0.007 0.000 0.206 139 K C -0.432 176.234 176.600 0.110 0.000 1.034 139 K CA -0.355 55.965 56.287 0.055 0.000 1.179 139 K CB 0.033 32.521 32.500 -0.021 0.000 0.884 139 K HN 0.459 nan 8.250 nan 0.000 0.493 140 Y N 0.000 120.253 120.300 -0.079 0.000 2.660 140 Y HA 0.000 4.553 4.550 0.006 0.000 0.201 140 Y CA 0.000 58.073 58.100 -0.045 0.000 1.940 140 Y CB 0.000 38.434 38.460 -0.043 0.000 1.050 140 Y HN 0.000 nan 8.280 nan 0.000 0.758