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 1po2_1_1 DATA FIRST_RESID 20 DATA SEQUENCE AATSRDALPN TEASGPTHSK EIPALTAVET GATNPLVPSD TVQTRHVVQH DATA SEQUENCE RSRSESSIES FFARGACVTI MTVDNPASTT NKDKLFAVWK ITYKDTVQLR DATA SEQUENCE RKLEFFTYSR FDMELTFVVT ANFTETNNGH ALNQVYQIMY VPPGAPVPEK DATA SEQUENCE WDDYTWQTSS NPSIFYTYGT APARISVPYV GISNAYSHFY DGFSKVPLKD DATA SEQUENCE QSAALGDSLY GAASLNDFGI LAVRVVNDHN PTKVTSKIRV YLKPKHIRVW DATA SEQUENCE CPRPPRAVAY YGPGVDYKDG TLTPLSTKDL TTY 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 20 A HA 0.000 nan 4.320 nan 0.000 0.244 20 A C 0.000 177.584 177.584 -0.000 0.000 1.274 20 A CA 0.000 52.037 52.037 0.000 0.000 0.836 20 A CB 0.000 19.001 19.000 0.001 0.000 0.831 21 A N 1.575 124.394 122.820 -0.001 0.000 2.410 21 A HA 0.544 4.864 4.320 0.000 0.000 0.292 21 A C 0.529 178.111 177.584 -0.003 0.000 1.232 21 A CA 0.563 52.599 52.037 -0.002 0.000 0.893 21 A CB -0.644 18.355 19.000 -0.002 0.000 1.131 21 A HN 0.419 nan 8.150 nan 0.000 0.530 22 T N 2.506 117.060 114.554 -0.001 0.000 2.919 22 T HA 0.187 4.537 4.350 0.000 0.000 0.302 22 T C 1.910 176.608 174.700 -0.002 0.000 1.031 22 T CA 0.437 62.536 62.100 -0.001 0.000 1.127 22 T CB 1.043 69.912 68.868 0.002 0.000 0.952 22 T HN 1.018 nan 8.240 nan 0.000 0.540 23 S N 3.350 119.048 115.700 -0.004 0.000 2.374 23 S HA -0.265 4.205 4.470 0.000 0.000 0.227 23 S C 1.715 176.314 174.600 -0.001 0.000 1.037 23 S CA 1.246 59.443 58.200 -0.005 0.000 1.024 23 S CB -0.507 62.691 63.200 -0.004 0.000 0.861 23 S HN 0.845 nan 8.310 nan 0.000 0.456 24 R N 1.483 121.985 120.500 0.002 0.000 2.325 24 R HA 0.204 4.544 4.340 0.000 0.000 0.214 24 R C -0.919 175.386 176.300 0.008 0.000 0.961 24 R CA 0.129 56.232 56.100 0.005 0.000 1.086 24 R CB -0.531 29.773 30.300 0.006 0.000 1.037 24 R HN 0.226 nan 8.270 nan 0.000 0.493 25 D N 1.998 122.402 120.400 0.006 0.000 2.372 25 D HA 0.178 4.818 4.640 0.000 0.000 0.243 25 D C -0.035 176.270 176.300 0.008 0.000 1.121 25 D CA 0.098 54.103 54.000 0.008 0.000 0.898 25 D CB 1.318 42.121 40.800 0.004 0.000 1.202 25 D HN 0.352 nan 8.370 nan 0.000 0.428 26 A N 2.275 125.102 122.820 0.013 0.000 2.462 26 A HA 0.250 4.570 4.320 0.000 0.000 0.243 26 A C 0.507 178.086 177.584 -0.008 0.000 1.076 26 A CA -0.317 51.724 52.037 0.008 0.000 0.773 26 A CB 0.041 19.049 19.000 0.013 0.000 1.010 26 A HN 0.573 nan 8.150 nan 0.000 0.493 27 L N 2.383 123.596 121.223 -0.015 0.000 2.476 27 L HA 0.238 4.578 4.340 0.000 0.000 0.264 27 L C -1.687 175.164 176.870 -0.031 0.000 1.224 27 L CA -1.552 53.276 54.840 -0.021 0.000 0.821 27 L CB -0.074 41.973 42.059 -0.021 0.000 1.101 27 L HN 0.491 nan 8.230 nan 0.000 0.488 28 P HA 0.034 nan 4.420 nan 0.000 0.268 28 P C -1.070 176.204 177.300 -0.042 0.000 1.205 28 P CA -0.220 62.865 63.100 -0.025 0.000 0.771 28 P CB 0.190 31.883 31.700 -0.012 0.000 0.858 29 N N 0.981 119.655 118.700 -0.043 0.000 2.454 29 N HA 0.059 4.799 4.740 0.000 0.000 0.254 29 N C -0.011 175.478 175.510 -0.034 0.000 1.228 29 N CA 0.467 53.475 53.050 -0.070 0.000 0.900 29 N CB -0.196 38.269 38.487 -0.038 0.000 1.089 29 N HN 0.296 nan 8.380 nan 0.000 0.449 30 T N 2.681 117.194 114.554 -0.069 0.000 2.794 30 T HA 0.115 4.466 4.350 0.000 0.000 0.296 30 T C 0.284 175.028 174.700 0.073 0.000 0.949 30 T CA -0.392 61.698 62.100 -0.016 0.000 1.101 30 T CB 0.538 69.383 68.868 -0.039 0.000 0.905 30 T HN 0.196 nan 8.240 nan 0.000 0.516 31 E N 1.900 122.158 120.200 0.098 0.000 2.301 31 E HA 0.462 4.812 4.350 0.000 0.000 0.275 31 E C 0.024 176.682 176.600 0.097 0.000 1.030 31 E CA -0.598 55.888 56.400 0.144 0.000 0.852 31 E CB 1.209 30.951 29.700 0.072 0.000 1.060 31 E HN 0.728 nan 8.360 nan 0.000 0.401 32 A N 2.355 125.233 122.820 0.096 0.000 2.520 32 A HA 0.220 4.540 4.320 0.000 0.000 0.245 32 A C 0.323 177.923 177.584 0.027 0.000 1.072 32 A CA 0.202 52.272 52.037 0.055 0.000 0.761 32 A CB 0.227 19.251 19.000 0.039 0.000 1.004 32 A HN 0.358 nan 8.150 nan 0.000 0.499 33 S N 1.559 117.273 115.700 0.023 0.000 2.557 33 S HA 0.701 5.171 4.470 0.000 0.000 0.291 33 S C 0.289 174.897 174.600 0.014 0.000 1.116 33 S CA 0.056 58.265 58.200 0.015 0.000 0.992 33 S CB 1.116 64.325 63.200 0.015 0.000 1.028 33 S HN 1.391 nan 8.310 nan 0.000 0.484 34 G N 3.127 111.934 108.800 0.012 0.000 2.583 34 G HA2 0.688 4.648 3.960 0.000 0.000 0.280 34 G HA3 0.688 4.648 3.960 0.000 0.000 0.280 34 G C -2.788 172.121 174.900 0.015 0.000 1.376 34 G CA -1.481 43.627 45.100 0.012 0.000 1.043 34 G HN 0.588 nan 8.290 nan 0.000 0.538 35 P HA 0.325 nan 4.420 nan 0.000 0.270 35 P C -0.560 176.758 177.300 0.031 0.000 1.223 35 P CA 0.079 63.193 63.100 0.024 0.000 0.785 35 P CB 0.984 32.701 31.700 0.028 0.000 0.923 36 T N 0.651 115.227 114.554 0.037 0.000 2.916 36 T HA 0.315 4.665 4.350 0.000 0.000 0.298 36 T C -1.251 173.495 174.700 0.076 0.000 1.031 36 T CA -0.278 61.850 62.100 0.046 0.000 0.993 36 T CB 0.536 69.417 68.868 0.021 0.000 1.045 36 T HN 0.480 nan 8.240 nan 0.000 0.454 37 H N 1.400 120.471 119.070 0.001 0.000 2.607 37 H HA 0.613 5.170 4.556 0.000 0.000 0.248 37 H C -0.653 174.676 175.328 0.001 0.000 1.355 37 H CA -0.152 55.897 56.048 0.001 0.000 1.524 37 H CB 0.354 30.116 29.762 0.001 0.000 1.563 37 H HN 0.526 nan 8.280 nan 0.000 0.509 38 S N 2.105 117.836 115.700 0.052 0.000 2.661 38 S HA 0.307 4.777 4.470 0.000 0.000 0.285 38 S C 0.404 175.015 174.600 0.018 0.000 1.138 38 S CA -0.864 57.370 58.200 0.056 0.000 0.855 38 S CB 1.679 64.902 63.200 0.038 0.000 1.136 38 S HN 0.657 nan 8.310 nan 0.000 0.484 39 K N 0.494 120.909 120.400 0.025 0.000 2.426 39 K HA 0.162 4.482 4.320 0.000 0.000 0.193 39 K C -0.258 176.345 176.600 0.005 0.000 1.028 39 K CA 0.317 56.611 56.287 0.012 0.000 1.047 39 K CB 0.092 32.603 32.500 0.018 0.000 0.821 39 K HN 0.570 nan 8.250 nan 0.000 0.513 40 E N 1.718 121.922 120.200 0.006 0.000 2.290 40 E HA 0.053 4.403 4.350 0.000 0.000 0.277 40 E C 0.048 176.646 176.600 -0.003 0.000 1.035 40 E CA -0.010 56.392 56.400 0.003 0.000 0.873 40 E CB 0.582 30.285 29.700 0.005 0.000 1.029 40 E HN 0.250 nan 8.360 nan 0.000 0.419 41 I N 0.643 121.211 120.570 -0.004 0.000 3.010 41 I HA 0.261 4.431 4.170 0.000 0.000 0.330 41 I C -2.030 174.084 176.117 -0.005 0.000 1.334 41 I CA -2.085 59.211 61.300 -0.007 0.000 0.945 41 I CB 0.295 38.290 38.000 -0.008 0.000 2.027 41 I HN 0.234 nan 8.210 nan 0.000 0.564 42 P HA -0.210 nan 4.420 nan 0.000 0.217 42 P C 1.724 179.023 177.300 -0.002 0.000 1.148 42 P CA 1.845 64.945 63.100 -0.001 0.000 0.828 42 P CB 0.305 32.005 31.700 -0.000 0.000 0.783 43 A N -0.727 122.090 122.820 -0.004 0.000 2.015 43 A HA -0.025 4.295 4.320 0.000 0.000 0.219 43 A C 1.363 178.944 177.584 -0.004 0.000 1.163 43 A CA 0.681 52.715 52.037 -0.004 0.000 0.646 43 A CB -0.993 18.003 19.000 -0.007 0.000 0.806 43 A HN 0.159 nan 8.150 nan 0.000 0.448 44 L N 0.005 121.226 121.223 -0.005 0.000 2.292 44 L HA 0.481 4.821 4.340 0.000 0.000 0.284 44 L C 0.383 177.251 176.870 -0.002 0.000 1.065 44 L CA -0.271 54.567 54.840 -0.004 0.000 0.806 44 L CB 1.473 43.529 42.059 -0.006 0.000 1.175 44 L HN 0.255 nan 8.230 nan 0.000 0.431 45 T N 1.753 116.307 114.554 -0.001 0.000 2.645 45 T HA 0.781 5.131 4.350 0.000 0.000 0.300 45 T C -1.855 172.846 174.700 0.001 0.000 1.210 45 T CA -0.203 61.898 62.100 0.000 0.000 1.034 45 T CB 1.851 70.720 68.868 0.001 0.000 1.537 45 T HN 0.595 nan 8.240 nan 0.000 0.492 46 A N 1.636 124.457 122.820 0.002 0.000 2.679 46 A HA 0.543 4.863 4.320 0.000 0.000 0.288 46 A C 0.936 178.522 177.584 0.003 0.000 1.160 46 A CA -0.027 52.011 52.037 0.002 0.000 0.763 46 A CB 0.291 19.293 19.000 0.002 0.000 1.270 46 A HN 1.390 nan 8.150 nan 0.000 0.417 47 V N 0.247 120.163 119.914 0.003 0.000 3.078 47 V HA -0.121 3.999 4.120 0.000 0.000 0.265 47 V C 1.463 177.560 176.094 0.004 0.000 1.122 47 V CA 2.245 64.547 62.300 0.003 0.000 1.141 47 V CB -0.890 30.935 31.823 0.002 0.000 0.735 47 V HN 0.733 nan 8.190 nan 0.000 0.498 48 E N 2.060 122.262 120.200 0.003 0.000 2.160 48 E HA -0.170 4.180 4.350 0.000 0.000 0.195 48 E C 2.389 178.993 176.600 0.006 0.000 0.991 48 E CA 2.038 58.440 56.400 0.004 0.000 0.810 48 E CB -0.704 28.998 29.700 0.003 0.000 0.742 48 E HN 0.940 nan 8.360 nan 0.000 0.466 49 T N -3.189 111.369 114.554 0.006 0.000 2.897 49 T HA -0.079 4.271 4.350 0.000 0.000 0.271 49 T C 1.800 176.506 174.700 0.010 0.000 1.084 49 T CA 1.075 63.180 62.100 0.008 0.000 1.123 49 T CB -0.260 68.613 68.868 0.008 0.000 0.865 49 T HN 0.356 nan 8.240 nan 0.000 0.496 50 G N 0.843 109.648 108.800 0.010 0.000 2.195 50 G HA2 0.056 4.016 3.960 0.000 0.000 0.224 50 G HA3 0.056 4.016 3.960 0.000 0.000 0.224 50 G C 0.210 175.117 174.900 0.013 0.000 0.990 50 G CA -0.107 45.000 45.100 0.012 0.000 0.639 50 G HN 1.202 nan 8.290 nan 0.000 0.514 51 A N 0.043 122.870 122.820 0.012 0.000 2.293 51 A HA 0.806 5.126 4.320 0.000 0.000 0.302 51 A C 0.364 177.954 177.584 0.010 0.000 1.119 51 A CA 0.608 52.652 52.037 0.012 0.000 0.823 51 A CB 0.873 19.880 19.000 0.011 0.000 1.097 51 A HN 0.638 nan 8.150 nan 0.000 0.491 52 T N 2.067 116.628 114.554 0.010 0.000 2.799 52 T HA 0.218 4.568 4.350 0.000 0.000 0.286 52 T C 0.244 174.948 174.700 0.007 0.000 0.973 52 T CA -0.295 61.810 62.100 0.009 0.000 1.035 52 T CB 0.343 69.217 68.868 0.009 0.000 0.932 52 T HN 0.635 nan 8.240 nan 0.000 0.469 53 N N 4.530 123.233 118.700 0.006 0.000 2.427 53 N HA 0.117 4.858 4.740 0.000 0.000 0.269 53 N C -1.975 173.538 175.510 0.005 0.000 1.235 53 N CA -1.685 51.368 53.050 0.005 0.000 0.934 53 N CB 0.656 39.145 38.487 0.003 0.000 1.121 53 N HN 0.261 nan 8.380 nan 0.000 0.480 54 P HA 0.124 nan 4.420 nan 0.000 0.228 54 P C -0.457 176.845 177.300 0.003 0.000 1.748 54 P CA 0.098 63.201 63.100 0.005 0.000 0.909 54 P CB -0.215 31.488 31.700 0.005 0.000 1.882 55 L N 0.602 121.827 121.223 0.003 0.000 2.350 55 L HA 0.374 4.714 4.340 0.000 0.000 0.275 55 L C 0.902 177.773 176.870 0.001 0.000 1.099 55 L CA -0.962 53.880 54.840 0.002 0.000 0.808 55 L CB 1.340 43.400 42.059 0.002 0.000 1.149 55 L HN -0.043 nan 8.230 nan 0.000 0.442 56 V N 0.267 120.182 119.914 0.002 0.000 2.994 56 V HA 0.450 4.570 4.120 0.000 0.000 0.318 56 V C -1.920 174.175 176.094 0.001 0.000 1.085 56 V CA -1.604 60.697 62.300 0.001 0.000 0.998 56 V CB 1.121 32.944 31.823 0.001 0.000 1.063 56 V HN 0.520 nan 8.190 nan 0.000 0.447 57 P HA -0.161 nan 4.420 nan 0.000 0.216 57 P C 1.727 179.029 177.300 0.003 0.000 1.150 57 P CA 2.281 65.381 63.100 0.001 0.000 0.843 57 P CB -0.145 31.554 31.700 -0.001 0.000 0.787 58 S N -1.406 114.297 115.700 0.005 0.000 2.537 58 S HA -0.126 4.344 4.470 0.000 0.000 0.240 58 S C 1.416 176.020 174.600 0.006 0.000 0.981 58 S CA 0.975 59.180 58.200 0.008 0.000 0.948 58 S CB -0.955 62.252 63.200 0.012 0.000 0.759 58 S HN 0.119 nan 8.310 nan 0.000 0.531 59 D N 1.890 122.293 120.400 0.004 0.000 2.249 59 D HA 0.009 4.650 4.640 0.000 0.000 0.205 59 D C 1.908 178.209 176.300 0.001 0.000 0.962 59 D CA 1.761 55.763 54.000 0.003 0.000 0.860 59 D CB -0.075 40.727 40.800 0.002 0.000 0.955 59 D HN 0.763 nan 8.370 nan 0.000 0.505 60 T N -2.418 112.137 114.554 0.001 0.000 2.975 60 T HA 0.268 4.618 4.350 0.000 0.000 0.261 60 T C 0.616 175.316 174.700 0.000 0.000 0.984 60 T CA -0.259 61.841 62.100 -0.001 0.000 0.911 60 T CB 0.240 69.108 68.868 -0.001 0.000 1.127 60 T HN -0.021 nan 8.240 nan 0.000 0.514 61 V N -1.387 118.528 119.914 0.002 0.000 3.078 61 V HA 0.593 4.713 4.120 0.000 0.000 0.311 61 V C -1.162 174.935 176.094 0.006 0.000 1.138 61 V CA -1.436 60.866 62.300 0.003 0.000 1.007 61 V CB 1.998 33.822 31.823 0.003 0.000 1.045 61 V HN 0.170 nan 8.190 nan 0.000 0.432 62 Q N 2.005 121.809 119.800 0.007 0.000 2.297 62 Q HA 0.484 4.824 4.340 0.000 0.000 0.267 62 Q C 0.063 176.069 176.000 0.010 0.000 1.006 62 Q CA 0.180 55.989 55.803 0.009 0.000 0.896 62 Q CB 1.196 29.940 28.738 0.010 0.000 1.186 62 Q HN 1.023 nan 8.270 nan 0.000 0.392 63 T N -0.104 114.458 114.554 0.014 0.000 2.912 63 T HA 0.661 5.011 4.350 0.000 0.000 0.288 63 T C -0.196 174.520 174.700 0.026 0.000 1.030 63 T CA -1.177 60.932 62.100 0.016 0.000 1.020 63 T CB 1.658 70.535 68.868 0.016 0.000 1.056 63 T HN 0.672 nan 8.240 nan 0.000 0.480 64 R N 0.450 120.966 120.500 0.027 0.000 2.541 64 R HA 0.417 4.757 4.340 0.000 0.000 0.254 64 R C -0.088 176.259 176.300 0.078 0.000 1.130 64 R CA -0.987 55.141 56.100 0.045 0.000 1.152 64 R CB 0.483 30.801 30.300 0.031 0.000 1.222 64 R HN 0.838 nan 8.270 nan 0.000 0.579 65 H N 0.606 119.670 119.070 -0.009 0.000 2.723 65 H HA 0.275 4.831 4.556 0.000 0.000 0.294 65 H C -1.175 174.141 175.328 -0.019 0.000 1.079 65 H CA -0.548 55.492 56.048 -0.014 0.000 1.411 65 H CB 0.953 30.708 29.762 -0.012 0.000 1.439 65 H HN 0.248 nan 8.280 nan 0.000 0.474 66 V N 6.528 126.213 119.914 -0.382 0.000 2.495 66 V HA 0.097 4.217 4.120 0.000 0.000 0.298 66 V C 0.019 175.800 176.094 -0.520 0.000 1.031 66 V CA -0.900 61.180 62.300 -0.367 0.000 0.871 66 V CB 1.767 33.482 31.823 -0.181 0.000 0.988 66 V HN 0.527 nan 8.190 nan 0.000 0.432 67 V N 4.489 124.130 119.914 -0.456 0.000 2.339 67 V HA 0.213 4.333 4.120 0.000 0.000 0.261 67 V C 0.319 176.088 176.094 -0.541 0.000 1.058 67 V CA -0.295 61.758 62.300 -0.411 0.000 0.897 67 V CB 1.020 32.685 31.823 -0.264 0.000 1.052 67 V HN 0.938 nan 8.190 nan 0.000 0.480 68 Q N 3.658 123.215 119.800 -0.406 0.000 2.332 68 Q HA 0.130 4.470 4.340 0.000 0.000 0.263 68 Q C 0.551 176.281 176.000 -0.451 0.000 0.979 68 Q CA 0.611 56.197 55.803 -0.362 0.000 0.885 68 Q CB 0.488 29.121 28.738 -0.174 0.000 1.218 68 Q HN 0.679 nan 8.270 nan 0.000 0.405 69 H N 2.700 121.753 119.070 -0.030 0.000 3.046 69 H HA 0.273 4.829 4.556 0.000 0.000 0.262 69 H C -0.145 175.173 175.328 -0.017 0.000 1.044 69 H CA -0.078 55.958 56.048 -0.021 0.000 1.209 69 H CB 0.716 30.465 29.762 -0.020 0.000 1.507 69 H HN 0.404 nan 8.280 nan 0.000 0.507 70 R N 1.232 121.770 120.500 0.063 0.000 2.641 70 R HA 0.271 4.611 4.340 0.000 0.000 0.269 70 R C 0.269 176.581 176.300 0.019 0.000 1.074 70 R CA 0.119 56.241 56.100 0.037 0.000 1.133 70 R CB 0.955 31.265 30.300 0.016 0.000 1.029 70 R HN 0.031 nan 8.270 nan 0.000 0.488 71 S N 0.125 115.834 115.700 0.015 0.000 2.570 71 S HA 0.329 4.799 4.470 0.000 0.000 0.286 71 S C 0.101 174.701 174.600 0.001 0.000 1.099 71 S CA -0.911 57.293 58.200 0.008 0.000 0.913 71 S CB 1.590 64.797 63.200 0.011 0.000 1.085 71 S HN 0.625 nan 8.310 nan 0.000 0.480 72 R N 1.494 121.991 120.500 -0.004 0.000 2.426 72 R HA 0.116 4.456 4.340 0.000 0.000 0.263 72 R C 1.894 178.190 176.300 -0.007 0.000 0.961 72 R CA 0.571 56.666 56.100 -0.009 0.000 1.086 72 R CB -0.146 30.144 30.300 -0.016 0.000 1.186 72 R HN 0.798 nan 8.270 nan 0.000 0.537 73 S N 1.100 116.799 115.700 -0.001 0.000 2.372 73 S HA -0.290 4.180 4.470 0.000 0.000 0.227 73 S C 1.792 176.395 174.600 0.006 0.000 1.044 73 S CA 1.461 59.662 58.200 0.002 0.000 1.050 73 S CB -0.159 63.044 63.200 0.004 0.000 0.901 73 S HN 0.434 nan 8.310 nan 0.000 0.447 74 E N 1.114 121.318 120.200 0.006 0.000 2.427 74 E HA -0.014 4.336 4.350 0.000 0.000 0.196 74 E C 1.089 177.705 176.600 0.027 0.000 1.028 74 E CA 0.790 57.198 56.400 0.013 0.000 0.864 74 E CB -0.016 29.689 29.700 0.008 0.000 0.813 74 E HN 0.827 nan 8.360 nan 0.000 0.514 75 S N -0.195 115.510 115.700 0.008 0.000 2.572 75 S HA 0.068 4.538 4.470 0.000 0.000 0.228 75 S C 0.604 175.186 174.600 -0.031 0.000 0.963 75 S CA -0.276 57.916 58.200 -0.012 0.000 0.939 75 S CB 0.254 63.419 63.200 -0.059 0.000 0.804 75 S HN 0.151 nan 8.310 nan 0.000 0.480 76 S N 1.662 117.362 115.700 -0.000 0.000 2.573 76 S HA 0.236 4.706 4.470 0.000 0.000 0.277 76 S C 1.400 176.021 174.600 0.035 0.000 1.346 76 S CA -0.777 57.423 58.200 -0.000 0.000 1.034 76 S CB 0.022 63.227 63.200 0.009 0.000 0.879 76 S HN 0.142 nan 8.310 nan 0.000 0.528 77 I N 1.561 122.145 120.570 0.023 0.000 2.194 77 I HA -0.138 4.032 4.170 0.000 0.000 0.246 77 I C 2.621 178.890 176.117 0.255 0.000 1.093 77 I CA 1.433 62.806 61.300 0.122 0.000 1.355 77 I CB -1.767 36.225 38.000 -0.014 0.000 1.046 77 I HN 0.740 nan 8.210 nan 0.000 0.413 78 E N 0.967 121.247 120.200 0.133 0.000 2.038 78 E HA -0.164 4.186 4.350 0.000 0.000 0.195 78 E C 2.389 179.064 176.600 0.126 0.000 1.000 78 E CA 1.691 58.164 56.400 0.123 0.000 0.803 78 E CB -0.256 29.482 29.700 0.064 0.000 0.750 78 E HN 0.415 nan 8.360 nan 0.000 0.448 79 S N 0.743 116.497 115.700 0.090 0.000 2.370 79 S HA -0.150 4.320 4.470 0.000 0.000 0.226 79 S C 1.719 176.353 174.600 0.056 0.000 1.033 79 S CA 0.953 59.188 58.200 0.058 0.000 1.011 79 S CB -0.429 62.798 63.200 0.044 0.000 0.852 79 S HN 0.249 nan 8.310 nan 0.000 0.457 80 F N 1.200 121.085 119.950 -0.109 0.000 2.171 80 F HA -0.023 4.504 4.527 0.000 0.000 0.300 80 F C 1.290 176.863 175.800 -0.378 0.000 1.090 80 F CA 1.083 58.918 58.000 -0.276 0.000 1.293 80 F CB -0.226 38.542 39.000 -0.387 0.000 1.013 80 F HN 0.138 nan 8.300 nan 0.000 0.486 81 F N -0.298 119.632 119.950 -0.033 0.000 2.695 81 F HA 0.376 4.903 4.527 0.000 0.000 0.303 81 F C 1.602 177.313 175.800 -0.150 0.000 1.091 81 F CA 0.263 58.176 58.000 -0.145 0.000 1.300 81 F CB -0.710 38.234 39.000 -0.094 0.000 1.071 81 F HN -0.080 nan 8.300 nan 0.000 0.578 82 A N 1.343 124.182 122.820 0.032 0.000 3.051 82 A HA 0.429 4.750 4.320 0.000 0.000 0.257 82 A C 0.338 177.892 177.584 -0.050 0.000 1.785 82 A CA 0.228 52.258 52.037 -0.012 0.000 1.420 82 A CB -0.843 18.153 19.000 -0.008 0.000 1.063 82 A HN 0.309 nan 8.150 nan 0.000 0.630 83 R N -0.249 120.216 120.500 -0.058 0.000 2.566 83 R HA 0.475 4.815 4.340 0.000 0.000 0.271 83 R C -0.015 176.252 176.300 -0.055 0.000 1.071 83 R CA 0.029 56.087 56.100 -0.071 0.000 0.915 83 R CB 1.537 31.778 30.300 -0.099 0.000 1.228 83 R HN 0.478 nan 8.270 nan 0.000 0.449 84 G N 1.970 110.742 108.800 -0.048 0.000 2.372 84 G HA2 0.487 4.447 3.960 0.000 0.000 0.286 84 G HA3 0.487 4.447 3.960 0.000 0.000 0.286 84 G C -0.612 174.343 174.900 0.091 0.000 1.153 84 G CA -0.063 45.036 45.100 -0.001 0.000 0.985 84 G HN 0.609 nan 8.290 nan 0.000 0.429 85 A N 2.443 125.301 122.820 0.064 0.000 2.305 85 A HA 0.490 4.810 4.320 0.000 0.000 0.322 85 A C 0.400 177.958 177.584 -0.043 0.000 1.187 85 A CA -0.550 51.516 52.037 0.049 0.000 0.825 85 A CB 0.903 19.890 19.000 -0.022 0.000 1.164 85 A HN 0.957 nan 8.150 nan 0.000 0.498 86 C N 3.699 122.911 119.300 -0.147 0.000 2.657 86 C HA 0.341 4.801 4.460 0.000 0.000 0.404 86 C C 1.584 176.379 174.990 -0.325 0.000 1.369 86 C CA 0.346 59.059 59.018 -0.510 0.000 1.665 86 C CB -1.549 25.914 27.740 -0.462 0.000 2.453 86 C HN 0.983 nan 8.230 nan 0.000 0.599 87 V N 3.473 123.171 119.914 -0.360 0.000 3.644 87 V HA 0.379 4.499 4.120 0.000 0.000 0.267 87 V C 0.691 176.600 176.094 -0.309 0.000 1.277 87 V CA 0.722 62.897 62.300 -0.208 0.000 1.096 87 V CB -0.607 31.187 31.823 -0.049 0.000 0.828 87 V HN 0.897 nan 8.190 nan 0.000 0.446 88 T N -0.005 114.232 114.554 -0.527 0.000 2.843 88 T HA 0.559 4.909 4.350 0.000 0.000 0.337 88 T C -2.046 172.327 174.700 -0.544 0.000 1.754 88 T CA -0.378 61.349 62.100 -0.621 0.000 1.052 88 T CB 1.592 69.689 68.868 -1.286 0.000 1.588 88 T HN 0.209 nan 8.240 nan 0.000 0.493 89 I N 3.779 124.110 120.570 -0.399 0.000 2.411 89 I HA 0.416 4.586 4.170 0.000 0.000 0.284 89 I C -0.068 175.913 176.117 -0.228 0.000 1.012 89 I CA -0.649 60.483 61.300 -0.279 0.000 1.119 89 I CB 1.659 39.551 38.000 -0.179 0.000 1.261 89 I HN 0.498 nan 8.210 nan 0.000 0.448 90 M N 5.186 124.667 119.600 -0.199 0.000 2.188 90 M HA 0.348 4.828 4.480 0.000 0.000 0.357 90 M C -0.309 175.966 176.300 -0.041 0.000 1.204 90 M CA -0.100 55.138 55.300 -0.102 0.000 1.095 90 M CB 1.408 33.976 32.600 -0.053 0.000 1.604 90 M HN 0.438 nan 8.290 nan 0.000 0.464 91 T N 3.498 118.042 114.554 -0.017 0.000 2.771 91 T HA 0.612 4.962 4.350 0.000 0.000 0.281 91 T C -0.215 174.500 174.700 0.026 0.000 0.982 91 T CA -0.771 61.329 62.100 0.000 0.000 0.978 91 T CB 0.990 69.851 68.868 -0.012 0.000 0.930 91 T HN 0.573 nan 8.240 nan 0.000 0.447 92 V N 0.385 120.329 119.914 0.050 0.000 3.074 92 V HA 1.000 5.120 4.120 0.000 0.000 0.314 92 V C -1.273 174.831 176.094 0.016 0.000 1.117 92 V CA -1.229 61.107 62.300 0.059 0.000 1.014 92 V CB 2.313 34.213 31.823 0.127 0.000 1.057 92 V HN 0.889 nan 8.190 nan 0.000 0.438 93 D N 0.378 120.756 120.400 -0.037 0.000 2.664 93 D HA 0.488 5.129 4.640 0.000 0.000 0.292 93 D C -1.334 174.837 176.300 -0.214 0.000 1.214 93 D CA -0.577 53.363 54.000 -0.099 0.000 0.932 93 D CB 1.669 42.418 40.800 -0.085 0.000 1.420 93 D HN 0.656 nan 8.370 nan 0.000 0.471 94 N N -0.049 118.504 118.700 -0.246 0.000 2.607 94 N HA 0.421 5.161 4.740 0.000 0.000 0.271 94 N C -2.988 172.355 175.510 -0.279 0.000 1.142 94 N CA -1.359 51.463 53.050 -0.381 0.000 0.810 94 N CB 1.768 40.025 38.487 -0.383 0.000 1.306 94 N HN 0.121 nan 8.380 nan 0.000 0.536 95 P HA 0.343 nan 4.420 nan 0.000 0.282 95 P C -0.663 176.633 177.300 -0.007 0.000 1.287 95 P CA -0.580 62.458 63.100 -0.103 0.000 0.792 95 P CB 0.469 32.140 31.700 -0.048 0.000 1.163 96 A N 0.378 123.221 122.820 0.039 0.000 2.445 96 A HA 0.221 4.541 4.320 0.000 0.000 0.242 96 A C 1.692 179.347 177.584 0.119 0.000 1.075 96 A CA 0.562 52.637 52.037 0.064 0.000 0.777 96 A CB -0.651 18.364 19.000 0.025 0.000 1.013 96 A HN 0.589 nan 8.150 nan 0.000 0.493 97 S N 0.960 116.683 115.700 0.039 0.000 2.382 97 S HA -0.201 4.269 4.470 0.000 0.000 0.228 97 S C 1.609 176.153 174.600 -0.094 0.000 1.027 97 S CA 1.933 60.040 58.200 -0.155 0.000 0.991 97 S CB -1.334 61.765 63.200 -0.169 0.000 0.823 97 S HN 1.379 nan 8.310 nan 0.000 0.469 98 T N 0.456 114.990 114.554 -0.034 0.000 3.139 98 T HA 0.021 4.371 4.350 0.000 0.000 0.267 98 T C 0.981 175.682 174.700 0.001 0.000 1.164 98 T CA 0.900 62.990 62.100 -0.017 0.000 1.075 98 T CB -1.358 67.504 68.868 -0.010 0.000 0.904 98 T HN 0.697 nan 8.240 nan 0.000 0.540 99 T N 1.088 115.653 114.554 0.019 0.000 2.899 99 T HA 0.219 4.570 4.350 0.000 0.000 0.295 99 T C 1.074 175.792 174.700 0.031 0.000 1.033 99 T CA -0.211 61.904 62.100 0.027 0.000 1.084 99 T CB 0.828 69.717 68.868 0.035 0.000 0.979 99 T HN 0.439 nan 8.240 nan 0.000 0.532 100 N N 1.288 120.005 118.700 0.027 0.000 2.494 100 N HA 0.030 4.770 4.740 0.000 0.000 0.182 100 N C 0.375 175.911 175.510 0.043 0.000 1.076 100 N CA 0.123 53.192 53.050 0.032 0.000 0.908 100 N CB 0.073 38.575 38.487 0.024 0.000 0.967 100 N HN 0.585 nan 8.380 nan 0.000 0.449 101 K N 0.921 121.347 120.400 0.044 0.000 2.143 101 K HA 0.110 4.430 4.320 0.000 0.000 0.272 101 K C -0.724 175.920 176.600 0.073 0.000 1.001 101 K CA -0.705 55.612 56.287 0.049 0.000 0.915 101 K CB 0.753 33.273 32.500 0.032 0.000 1.047 101 K HN 0.099 nan 8.250 nan 0.000 0.458 102 D N 2.687 123.142 120.400 0.092 0.000 2.449 102 D HA -0.067 4.573 4.640 0.000 0.000 0.236 102 D C -0.070 176.287 176.300 0.094 0.000 1.149 102 D CA 0.603 54.685 54.000 0.136 0.000 0.878 102 D CB 0.791 41.696 40.800 0.176 0.000 1.198 102 D HN 0.343 nan 8.370 nan 0.000 0.446 103 K N 2.353 122.795 120.400 0.071 0.000 2.419 103 K HA 0.007 4.327 4.320 0.000 0.000 0.282 103 K C -0.291 176.335 176.600 0.044 0.000 1.056 103 K CA -0.541 55.669 56.287 -0.127 0.000 1.035 103 K CB 0.259 32.386 32.500 -0.621 0.000 0.921 103 K HN 0.220 nan 8.250 nan 0.000 0.472 104 L N 7.700 128.922 121.223 -0.001 0.000 2.456 104 L HA 0.215 4.555 4.340 0.000 0.000 0.277 104 L C -0.936 176.006 176.870 0.120 0.000 1.124 104 L CA 0.210 55.071 54.840 0.035 0.000 0.880 104 L CB -0.341 41.705 42.059 -0.022 0.000 1.192 104 L HN 0.495 nan 8.230 nan 0.000 0.463 105 F N 4.002 124.015 119.950 0.105 0.000 2.458 105 F HA 0.902 5.429 4.527 0.000 0.000 0.330 105 F C -0.029 175.878 175.800 0.179 0.000 1.082 105 F CA -1.009 57.085 58.000 0.158 0.000 0.995 105 F CB 0.724 39.893 39.000 0.282 0.000 1.170 105 F HN 0.587 nan 8.300 nan 0.000 0.478 106 A N 2.551 125.515 122.820 0.241 0.000 2.301 106 A HA 0.716 5.036 4.320 0.000 0.000 0.312 106 A C -1.154 176.564 177.584 0.223 0.000 1.182 106 A CA -0.752 51.357 52.037 0.119 0.000 0.826 106 A CB 1.103 20.186 19.000 0.138 0.000 1.134 106 A HN 0.776 nan 8.150 nan 0.000 0.501 107 V N 2.552 122.539 119.914 0.122 0.000 2.444 107 V HA 0.414 4.534 4.120 0.000 0.000 0.294 107 V C -1.228 175.005 176.094 0.232 0.000 1.022 107 V CA -0.240 62.171 62.300 0.184 0.000 0.850 107 V CB 1.292 33.179 31.823 0.106 0.000 0.992 107 V HN 0.907 nan 8.190 nan 0.000 0.426 108 W N 6.188 127.525 121.300 0.062 0.000 2.538 108 W HA 0.563 5.223 4.660 0.000 0.000 0.322 108 W C -0.150 176.397 176.519 0.046 0.000 1.028 108 W CA -1.609 55.761 57.345 0.041 0.000 1.228 108 W CB 1.452 30.940 29.460 0.048 0.000 1.356 108 W HN 0.516 nan 8.180 nan 0.000 0.452 109 K N 6.601 126.757 120.400 -0.408 0.000 2.363 109 K HA 0.245 4.565 4.320 0.000 0.000 0.289 109 K C -0.097 175.796 176.600 -1.179 0.000 1.063 109 K CA -0.028 55.933 56.287 -0.544 0.000 0.967 109 K CB -0.008 32.311 32.500 -0.300 0.000 0.987 109 K HN 0.556 nan 8.250 nan 0.000 0.473 110 I N 4.163 124.108 120.570 -1.042 0.000 2.662 110 I HA 0.023 4.193 4.170 0.000 0.000 0.285 110 I C 0.581 176.284 176.117 -0.690 0.000 1.161 110 I CA 0.545 61.059 61.300 -1.310 0.000 1.415 110 I CB 0.615 38.279 38.000 -0.560 0.000 1.385 110 I HN 0.660 nan 8.210 nan 0.000 0.552 111 T N 4.568 118.776 114.554 -0.576 0.000 2.830 111 T HA 0.287 4.637 4.350 0.000 0.000 0.322 111 T C 0.100 174.800 174.700 0.000 0.000 1.501 111 T CA -0.608 61.349 62.100 -0.239 0.000 1.036 111 T CB 0.841 69.549 68.868 -0.267 0.000 1.379 111 T HN 0.445 nan 8.240 nan 0.000 0.493 112 Y N 1.315 121.604 120.300 -0.017 0.000 2.490 112 Y HA 0.526 5.076 4.550 0.000 0.000 0.281 112 Y C 1.471 177.338 175.900 -0.055 0.000 1.174 112 Y CA 0.045 58.132 58.100 -0.021 0.000 1.295 112 Y CB -0.282 38.134 38.460 -0.074 0.000 1.062 112 Y HN 0.451 nan 8.280 nan 0.000 0.522 113 K N 0.336 120.630 120.400 -0.177 0.000 2.404 113 K HA 0.010 4.330 4.320 0.000 0.000 0.194 113 K C 0.303 176.849 176.600 -0.089 0.000 1.023 113 K CA 0.337 56.523 56.287 -0.168 0.000 1.094 113 K CB 0.165 32.475 32.500 -0.316 0.000 0.841 113 K HN 0.243 nan 8.250 nan 0.000 0.523 114 D N 0.919 121.327 120.400 0.013 0.000 2.323 114 D HA -0.051 4.589 4.640 0.000 0.000 0.209 114 D C 0.772 177.071 176.300 -0.002 0.000 0.973 114 D CA 0.839 54.858 54.000 0.032 0.000 0.874 114 D CB 0.390 41.275 40.800 0.141 0.000 0.930 114 D HN 0.248 nan 8.370 nan 0.000 0.521 115 T N -2.601 111.946 114.554 -0.012 0.000 2.942 115 T HA 0.422 4.772 4.350 0.000 0.000 0.289 115 T C 1.323 176.013 174.700 -0.017 0.000 1.044 115 T CA -0.651 61.438 62.100 -0.018 0.000 1.023 115 T CB 2.122 70.967 68.868 -0.039 0.000 1.123 115 T HN -0.156 nan 8.240 nan 0.000 0.512 116 V N -0.647 119.284 119.914 0.028 0.000 2.825 116 V HA 0.051 4.171 4.120 0.000 0.000 0.246 116 V C 2.333 178.503 176.094 0.127 0.000 1.068 116 V CA 0.648 63.001 62.300 0.088 0.000 1.088 116 V CB -1.226 30.746 31.823 0.249 0.000 0.733 116 V HN 0.871 nan 8.190 nan 0.000 0.468 117 Q N 0.239 120.089 119.800 0.082 0.000 1.993 117 Q HA -0.130 4.210 4.340 0.000 0.000 0.202 117 Q C 2.275 178.312 176.000 0.062 0.000 0.984 117 Q CA 2.190 58.037 55.803 0.074 0.000 0.837 117 Q CB -0.346 28.409 28.738 0.029 0.000 0.902 117 Q HN 0.610 nan 8.270 nan 0.000 0.423 118 L N 0.991 122.229 121.223 0.026 0.000 2.093 118 L HA -0.164 4.176 4.340 0.000 0.000 0.208 118 L C 2.389 179.266 176.870 0.012 0.000 1.085 118 L CA 1.654 56.502 54.840 0.014 0.000 0.755 118 L CB -0.424 41.621 42.059 -0.024 0.000 0.904 118 L HN 0.074 nan 8.230 nan 0.000 0.435 119 R N -0.482 120.033 120.500 0.024 0.000 2.096 119 R HA -0.246 4.094 4.340 0.000 0.000 0.240 119 R C 2.576 178.946 176.300 0.115 0.000 1.139 119 R CA 2.036 58.147 56.100 0.018 0.000 0.952 119 R CB -0.346 29.932 30.300 -0.036 0.000 0.854 119 R HN 0.377 nan 8.270 nan 0.000 0.436 120 R N 0.524 121.171 120.500 0.246 0.000 2.081 120 R HA -0.136 4.205 4.340 0.000 0.000 0.235 120 R C 2.145 178.655 176.300 0.350 0.000 1.131 120 R CA 1.929 58.227 56.100 0.329 0.000 0.960 120 R CB -0.004 30.478 30.300 0.302 0.000 0.856 120 R HN 0.221 nan 8.270 nan 0.000 0.436 121 K N 0.226 120.840 120.400 0.357 0.000 2.026 121 K HA -0.131 4.189 4.320 0.000 0.000 0.208 121 K C 2.128 179.184 176.600 0.760 0.000 1.048 121 K CA 1.389 57.996 56.287 0.533 0.000 0.929 121 K CB -0.170 32.399 32.500 0.116 0.000 0.713 121 K HN 0.184 nan 8.250 nan 0.000 0.439 122 L N 1.079 122.611 121.223 0.514 0.000 2.131 122 L HA -0.175 4.165 4.340 0.000 0.000 0.210 122 L C 1.793 178.878 176.870 0.357 0.000 1.092 122 L CA 1.197 56.231 54.840 0.324 0.000 0.759 122 L CB -0.233 41.527 42.059 -0.498 0.000 0.903 122 L HN 0.224 nan 8.230 nan 0.000 0.435 123 E N -0.708 119.660 120.200 0.280 0.000 2.511 123 E HA -0.111 4.239 4.350 0.000 0.000 0.196 123 E C 1.604 178.400 176.600 0.326 0.000 1.066 123 E CA 0.146 56.782 56.400 0.393 0.000 0.871 123 E CB 0.052 29.983 29.700 0.384 0.000 0.863 123 E HN 0.395 nan 8.360 nan 0.000 0.520 124 F N -0.099 119.918 119.950 0.111 0.000 2.546 124 F HA -0.036 4.491 4.527 0.000 0.000 0.298 124 F C 0.358 175.775 175.800 -0.639 0.000 1.120 124 F CA 0.793 58.592 58.000 -0.334 0.000 1.456 124 F CB 0.246 38.847 39.000 -0.666 0.000 1.088 124 F HN -0.107 nan 8.300 nan 0.000 0.572 125 F N -2.012 118.264 119.950 0.543 0.000 2.563 125 F HA 0.287 4.814 4.527 0.000 0.000 0.316 125 F C 1.193 177.256 175.800 0.438 0.000 1.076 125 F CA -1.025 57.235 58.000 0.433 0.000 0.921 125 F CB 0.934 40.176 39.000 0.404 0.000 1.209 125 F HN -0.457 nan 8.300 nan 0.000 0.462 126 T N -0.369 114.413 114.554 0.381 0.000 2.851 126 T HA -0.027 4.323 4.350 0.000 0.000 0.262 126 T C -0.456 174.071 174.700 -0.288 0.000 1.043 126 T CA 1.422 63.561 62.100 0.065 0.000 1.140 126 T CB -0.199 68.462 68.868 -0.345 0.000 0.872 126 T HN 0.321 nan 8.240 nan 0.000 0.446 127 Y N 0.633 121.033 120.300 0.167 0.000 2.545 127 Y HA 0.613 5.163 4.550 0.000 0.000 0.348 127 Y C -0.015 175.979 175.900 0.157 0.000 1.002 127 Y CA -1.637 56.489 58.100 0.043 0.000 1.039 127 Y CB 1.942 40.490 38.460 0.147 0.000 1.271 127 Y HN 0.037 nan 8.280 nan 0.000 0.467 128 S N 1.140 117.061 115.700 0.369 0.000 2.547 128 S HA 0.777 5.247 4.470 0.000 0.000 0.270 128 S C -1.476 173.363 174.600 0.398 0.000 1.150 128 S CA -1.255 57.227 58.200 0.471 0.000 0.850 128 S CB 2.267 65.785 63.200 0.530 0.000 1.118 128 S HN 0.696 nan 8.310 nan 0.000 0.461 129 R N 0.905 121.582 120.500 0.295 0.000 2.534 129 R HA 0.813 5.153 4.340 0.000 0.000 0.301 129 R C -1.506 174.874 176.300 0.132 0.000 0.961 129 R CA -0.651 55.394 56.100 -0.091 0.000 0.871 129 R CB 1.516 31.675 30.300 -0.235 0.000 1.170 129 R HN 0.752 nan 8.270 nan 0.000 0.446 130 F N -1.321 118.750 119.950 0.202 0.000 2.678 130 F HA 0.428 4.955 4.527 0.000 0.000 0.308 130 F C -1.148 174.799 175.800 0.245 0.000 1.118 130 F CA -1.423 56.680 58.000 0.172 0.000 0.959 130 F CB 1.033 40.088 39.000 0.092 0.000 1.305 130 F HN 0.187 nan 8.300 nan 0.000 0.443 131 D N 2.321 122.974 120.400 0.421 0.000 2.283 131 D HA 0.367 5.007 4.640 0.000 0.000 0.248 131 D C -0.827 175.681 176.300 0.348 0.000 1.072 131 D CA -0.031 54.169 54.000 0.333 0.000 0.929 131 D CB 1.939 42.935 40.800 0.326 0.000 1.182 131 D HN 0.786 nan 8.370 nan 0.000 0.433 132 M N 1.376 121.130 119.600 0.256 0.000 2.253 132 M HA 0.215 4.695 4.480 0.000 0.000 0.314 132 M C -0.875 175.463 176.300 0.064 0.000 1.019 132 M CA -0.652 54.760 55.300 0.187 0.000 0.932 132 M CB 1.827 34.573 32.600 0.242 0.000 1.606 132 M HN 0.207 nan 8.290 nan 0.000 0.430 133 E N 5.528 125.731 120.200 0.005 0.000 2.115 133 E HA 0.421 4.772 4.350 0.000 0.000 0.282 133 E C -1.818 174.753 176.600 -0.050 0.000 0.987 133 E CA -0.484 55.907 56.400 -0.014 0.000 0.797 133 E CB 1.054 30.733 29.700 -0.035 0.000 1.086 133 E HN 0.763 nan 8.360 nan 0.000 0.397 134 L N 4.463 125.652 121.223 -0.056 0.000 2.287 134 L HA 0.382 4.722 4.340 0.000 0.000 0.287 134 L C -0.421 176.288 176.870 -0.269 0.000 1.022 134 L CA -0.537 54.179 54.840 -0.206 0.000 0.814 134 L CB 1.825 43.759 42.059 -0.210 0.000 1.217 134 L HN 0.577 nan 8.230 nan 0.000 0.420 135 T N 2.888 117.231 114.554 -0.352 0.000 2.797 135 T HA 0.560 4.910 4.350 0.000 0.000 0.279 135 T C -0.647 173.844 174.700 -0.349 0.000 0.991 135 T CA -0.304 61.668 62.100 -0.213 0.000 0.979 135 T CB 0.899 69.711 68.868 -0.093 0.000 0.943 135 T HN 0.082 nan 8.240 nan 0.000 0.444 136 F N 1.869 121.794 119.950 -0.042 0.000 2.375 136 F HA 0.482 5.010 4.527 0.000 0.000 0.361 136 F C 0.014 175.686 175.800 -0.213 0.000 1.117 136 F CA -1.095 56.835 58.000 -0.115 0.000 1.037 136 F CB 1.131 40.009 39.000 -0.204 0.000 1.192 136 F HN 0.183 nan 8.300 nan 0.000 0.452 137 V N 4.924 124.858 119.914 0.033 0.000 2.364 137 V HA 0.393 4.513 4.120 0.000 0.000 0.272 137 V C -0.217 175.791 176.094 -0.144 0.000 1.036 137 V CA -0.673 61.584 62.300 -0.071 0.000 0.880 137 V CB 1.347 33.188 31.823 0.031 0.000 0.991 137 V HN 0.475 nan 8.190 nan 0.000 0.460 138 V N 4.968 124.715 119.914 -0.278 0.000 2.384 138 V HA 0.611 4.731 4.120 0.000 0.000 0.287 138 V C 0.246 176.303 176.094 -0.060 0.000 1.020 138 V CA -0.388 61.758 62.300 -0.256 0.000 0.850 138 V CB 1.894 33.407 31.823 -0.517 0.000 0.987 138 V HN 0.998 nan 8.190 nan 0.000 0.436 139 T N 1.906 116.488 114.554 0.048 0.000 2.887 139 T HA 0.926 5.276 4.350 0.000 0.000 0.288 139 T C -0.388 174.450 174.700 0.231 0.000 1.021 139 T CA -0.588 61.625 62.100 0.189 0.000 1.000 139 T CB 2.246 71.162 68.868 0.078 0.000 1.034 139 T HN 1.010 nan 8.240 nan 0.000 0.467 140 A N 2.450 125.424 122.820 0.257 0.000 2.479 140 A HA 0.948 5.268 4.320 0.000 0.000 0.296 140 A C -0.818 176.703 177.584 -0.105 0.000 1.121 140 A CA -0.988 51.042 52.037 -0.012 0.000 0.743 140 A CB 1.498 20.337 19.000 -0.268 0.000 1.323 140 A HN 1.182 nan 8.150 nan 0.000 0.415 141 N N -0.730 117.855 118.700 -0.192 0.000 2.927 141 N HA 0.482 5.223 4.740 0.000 0.000 0.248 141 N C -1.676 173.661 175.510 -0.289 0.000 1.443 141 N CA -0.512 52.400 53.050 -0.230 0.000 0.870 141 N CB 0.703 39.159 38.487 -0.052 0.000 1.444 141 N HN 0.275 nan 8.380 nan 0.000 0.519 142 F N 0.173 120.119 119.950 -0.008 0.000 2.389 142 F HA 0.361 4.888 4.527 0.000 0.000 0.337 142 F C 1.875 177.667 175.800 -0.014 0.000 1.112 142 F CA -0.080 57.910 58.000 -0.017 0.000 1.192 142 F CB 1.265 40.258 39.000 -0.012 0.000 1.185 142 F HN 0.517 nan 8.300 nan 0.000 0.552 143 T N -0.222 114.446 114.554 0.191 0.000 3.021 143 T HA 0.079 4.429 4.350 0.000 0.000 0.245 143 T C 0.211 174.954 174.700 0.072 0.000 1.028 143 T CA 0.255 62.412 62.100 0.094 0.000 1.139 143 T CB -0.064 68.835 68.868 0.053 0.000 0.884 143 T HN 0.415 nan 8.240 nan 0.000 0.457 144 E N 1.373 121.611 120.200 0.063 0.000 2.248 144 E HA 0.332 4.682 4.350 0.000 0.000 0.272 144 E C 0.224 176.820 176.600 -0.008 0.000 1.008 144 E CA -0.308 56.104 56.400 0.019 0.000 0.856 144 E CB 1.030 30.731 29.700 0.001 0.000 1.120 144 E HN 0.016 nan 8.360 nan 0.000 0.397 145 T N 0.462 115.006 114.554 -0.017 0.000 3.320 145 T HA -0.079 4.271 4.350 0.000 0.000 0.258 145 T C 0.752 175.413 174.700 -0.065 0.000 1.176 145 T CA -0.008 62.071 62.100 -0.035 0.000 1.037 145 T CB -0.480 68.375 68.868 -0.022 0.000 0.958 145 T HN 0.317 nan 8.240 nan 0.000 0.545 146 N N 2.340 120.992 118.700 -0.080 0.000 2.207 146 N HA -0.061 4.679 4.740 0.000 0.000 0.220 146 N C 0.530 175.932 175.510 -0.179 0.000 1.303 146 N CA 0.653 53.633 53.050 -0.116 0.000 0.875 146 N CB 0.155 38.575 38.487 -0.111 0.000 1.094 146 N HN 0.352 nan 8.380 nan 0.000 0.435 147 N N -1.176 117.403 118.700 -0.202 0.000 2.194 147 N HA 0.125 4.865 4.740 0.000 0.000 0.231 147 N C 0.490 175.772 175.510 -0.379 0.000 1.247 147 N CA -0.417 52.484 53.050 -0.249 0.000 0.884 147 N CB 0.641 39.036 38.487 -0.153 0.000 1.146 147 N HN 0.490 nan 8.380 nan 0.000 0.516 148 G N -0.015 108.532 108.800 -0.421 0.000 2.479 148 G HA2 0.119 4.079 3.960 0.000 0.000 0.275 148 G HA3 0.119 4.079 3.960 0.000 0.000 0.275 148 G C -0.312 174.108 174.900 -0.799 0.000 1.421 148 G CA 0.083 44.813 45.100 -0.615 0.000 1.059 148 G HN 0.258 nan 8.290 nan 0.000 0.535 149 H N -1.936 117.108 119.070 -0.044 0.000 2.960 149 H HA 0.689 5.245 4.556 0.000 0.000 0.338 149 H C -0.485 174.928 175.328 0.141 0.000 1.261 149 H CA -0.271 55.813 56.048 0.058 0.000 1.136 149 H CB 1.530 31.322 29.762 0.049 0.000 1.875 149 H HN 0.752 nan 8.280 nan 0.000 0.550 150 A N 1.456 124.477 122.820 0.335 0.000 2.393 150 A HA 0.573 4.893 4.320 0.000 0.000 0.306 150 A C -0.525 177.118 177.584 0.098 0.000 1.050 150 A CA -0.646 51.486 52.037 0.158 0.000 0.724 150 A CB 1.094 20.143 19.000 0.082 0.000 1.248 150 A HN 0.489 nan 8.150 nan 0.000 0.424 151 L N 0.829 122.078 121.223 0.042 0.000 2.479 151 L HA 0.247 4.587 4.340 0.000 0.000 0.249 151 L C 0.805 177.664 176.870 -0.018 0.000 1.178 151 L CA -0.814 54.038 54.840 0.020 0.000 0.811 151 L CB 0.376 42.443 42.059 0.013 0.000 1.187 151 L HN 0.835 nan 8.230 nan 0.000 0.480 152 N N 0.871 119.570 118.700 -0.002 0.000 2.411 152 N HA -0.026 4.714 4.740 0.000 0.000 0.261 152 N C -0.837 174.649 175.510 -0.039 0.000 1.248 152 N CA 0.345 53.396 53.050 0.002 0.000 0.885 152 N CB 0.373 38.894 38.487 0.056 0.000 1.062 152 N HN 0.382 nan 8.380 nan 0.000 0.471 153 Q N 1.112 120.858 119.800 -0.091 0.000 2.288 153 Q HA 0.353 4.693 4.340 0.000 0.000 0.254 153 Q C -0.698 175.228 176.000 -0.123 0.000 0.932 153 Q CA -0.495 55.186 55.803 -0.204 0.000 0.902 153 Q CB 1.333 29.801 28.738 -0.449 0.000 1.203 153 Q HN 0.308 nan 8.270 nan 0.000 0.415 154 V N 3.415 123.225 119.914 -0.172 0.000 2.435 154 V HA 0.328 4.448 4.120 0.000 0.000 0.290 154 V C -1.061 174.958 176.094 -0.123 0.000 1.030 154 V CA -0.684 61.608 62.300 -0.014 0.000 0.881 154 V CB 0.688 32.553 31.823 0.070 0.000 0.983 154 V HN 0.598 nan 8.190 nan 0.000 0.445 155 Y N 2.579 122.968 120.300 0.147 0.000 2.360 155 Y HA 0.549 5.099 4.550 0.000 0.000 0.337 155 Y C 0.257 176.154 175.900 -0.005 0.000 1.039 155 Y CA -0.592 57.569 58.100 0.101 0.000 1.109 155 Y CB 1.471 40.035 38.460 0.174 0.000 1.201 155 Y HN 0.542 nan 8.280 nan 0.000 0.458 156 Q N 3.616 123.418 119.800 0.003 0.000 2.333 156 Q HA 0.553 4.893 4.340 0.000 0.000 0.265 156 Q C -1.486 174.471 176.000 -0.071 0.000 0.989 156 Q CA -0.463 55.165 55.803 -0.291 0.000 0.842 156 Q CB 0.832 29.348 28.738 -0.371 0.000 1.262 156 Q HN 0.755 nan 8.270 nan 0.000 0.451 157 I N 5.243 125.720 120.570 -0.155 0.000 2.337 157 I HA 0.285 4.455 4.170 0.000 0.000 0.285 157 I C -0.264 175.837 176.117 -0.027 0.000 1.041 157 I CA -0.316 60.942 61.300 -0.070 0.000 1.199 157 I CB 1.096 38.911 38.000 -0.308 0.000 1.370 157 I HN 0.574 nan 8.210 nan 0.000 0.470 158 M N 6.952 126.617 119.600 0.108 0.000 2.180 158 M HA 0.352 4.832 4.480 0.000 0.000 0.350 158 M C -1.308 175.064 176.300 0.120 0.000 1.125 158 M CA -0.661 54.683 55.300 0.072 0.000 1.031 158 M CB 1.399 34.002 32.600 0.005 0.000 1.623 158 M HN 0.472 nan 8.290 nan 0.000 0.451 159 Y N 5.432 125.730 120.300 -0.002 0.000 2.365 159 Y HA 0.481 5.031 4.550 0.000 0.000 0.340 159 Y C -1.380 174.501 175.900 -0.032 0.000 1.016 159 Y CA -0.646 57.461 58.100 0.011 0.000 1.196 159 Y CB 0.754 39.235 38.460 0.036 0.000 1.167 159 Y HN 0.440 nan 8.280 nan 0.000 0.509 160 V N 10.094 129.761 119.914 -0.411 0.000 2.293 160 V HA 0.327 4.447 4.120 0.000 0.000 0.275 160 V C -2.197 173.493 176.094 -0.673 0.000 1.021 160 V CA -1.926 60.089 62.300 -0.475 0.000 0.815 160 V CB 0.697 32.349 31.823 -0.286 0.000 1.025 160 V HN 0.692 nan 8.190 nan 0.000 0.448 161 P HA 0.276 nan 4.420 nan 0.000 0.274 161 P C -2.701 174.437 177.300 -0.269 0.000 1.231 161 P CA -2.088 60.667 63.100 -0.576 0.000 0.790 161 P CB -0.125 31.327 31.700 -0.413 0.000 0.951 162 P HA 0.078 nan 4.420 nan 0.000 0.261 162 P C 0.949 178.184 177.300 -0.108 0.000 1.203 162 P CA 1.085 64.109 63.100 -0.126 0.000 0.767 162 P CB -0.286 31.348 31.700 -0.110 0.000 0.785 163 G N 2.370 111.109 108.800 -0.103 0.000 2.699 163 G HA2 -0.067 3.893 3.960 0.000 0.000 0.198 163 G HA3 -0.067 3.893 3.960 0.000 0.000 0.198 163 G C 0.313 175.163 174.900 -0.083 0.000 1.033 163 G CA -0.016 45.035 45.100 -0.080 0.000 0.728 163 G HN 0.791 nan 8.290 nan 0.000 0.484 164 A N 1.999 124.750 122.820 -0.114 0.000 2.445 164 A HA 0.607 4.927 4.320 0.000 0.000 0.242 164 A C -1.710 175.800 177.584 -0.123 0.000 1.075 164 A CA -0.247 51.718 52.037 -0.121 0.000 0.777 164 A CB -0.287 18.610 19.000 -0.171 0.000 1.013 164 A HN 0.268 nan 8.150 nan 0.000 0.493 165 P HA 0.186 nan 4.420 nan 0.000 0.265 165 P C -0.476 176.697 177.300 -0.212 0.000 1.222 165 P CA 0.026 63.054 63.100 -0.119 0.000 0.767 165 P CB 0.220 31.876 31.700 -0.073 0.000 0.801 166 V N 7.290 127.107 119.914 -0.161 0.000 2.572 166 V HA 0.121 4.241 4.120 0.000 0.000 0.291 166 V C -1.649 174.324 176.094 -0.201 0.000 1.039 166 V CA -1.263 60.935 62.300 -0.169 0.000 1.055 166 V CB 0.187 31.965 31.823 -0.074 0.000 0.969 166 V HN 0.540 nan 8.190 nan 0.000 0.482 167 P HA 0.170 nan 4.420 nan 0.000 0.268 167 P C 0.138 177.462 177.300 0.039 0.000 1.204 167 P CA 0.060 62.945 63.100 -0.358 0.000 0.768 167 P CB 0.817 32.047 31.700 -0.784 0.000 0.842 168 E N 0.616 120.836 120.200 0.033 0.000 2.413 168 E HA 0.068 4.418 4.350 0.000 0.000 0.203 168 E C 0.002 176.807 176.600 0.341 0.000 0.957 168 E CA 0.465 57.012 56.400 0.245 0.000 0.950 168 E CB 0.298 30.081 29.700 0.138 0.000 0.957 168 E HN 0.285 nan 8.360 nan 0.000 0.497 169 K N 0.178 120.634 120.400 0.093 0.000 2.426 169 K HA 0.128 4.448 4.320 0.000 0.000 0.251 169 K C 0.046 176.566 176.600 -0.133 0.000 0.941 169 K CA -0.744 55.620 56.287 0.128 0.000 0.808 169 K CB 0.869 33.421 32.500 0.087 0.000 1.265 169 K HN 0.023 nan 8.250 nan 0.000 0.432 170 W N 2.991 124.208 121.300 -0.139 0.000 2.341 170 W HA -0.162 4.498 4.660 0.000 0.000 0.283 170 W C -0.199 176.054 176.519 -0.444 0.000 1.215 170 W CA 1.846 58.991 57.345 -0.334 0.000 1.211 170 W CB -0.041 29.342 29.460 -0.129 0.000 1.131 170 W HN 0.603 nan 8.180 nan 0.000 0.552 171 D N 0.587 120.327 120.400 -1.101 0.000 2.623 171 D HA 0.027 4.667 4.640 0.000 0.000 0.252 171 D C -0.239 175.845 176.300 -0.359 0.000 1.294 171 D CA -0.356 53.005 54.000 -1.064 0.000 0.824 171 D CB -0.814 38.996 40.800 -1.651 0.000 1.070 171 D HN 0.075 nan 8.370 nan 0.000 0.487 172 D N -0.376 119.985 120.400 -0.065 0.000 2.423 172 D HA 0.002 4.643 4.640 0.000 0.000 0.255 172 D C 1.672 177.974 176.300 0.004 0.000 1.174 172 D CA -0.794 53.198 54.000 -0.014 0.000 1.008 172 D CB 0.140 40.914 40.800 -0.043 0.000 1.101 172 D HN 0.100 nan 8.370 nan 0.000 0.516 173 Y N -1.575 118.712 120.300 -0.020 0.000 2.298 173 Y HA -0.201 4.349 4.550 0.000 0.000 0.287 173 Y C 2.095 177.972 175.900 -0.039 0.000 1.164 173 Y CA 1.784 59.872 58.100 -0.020 0.000 1.229 173 Y CB -1.783 36.657 38.460 -0.034 0.000 0.977 173 Y HN 0.410 nan 8.280 nan 0.000 0.538 174 T N -3.595 110.386 114.554 -0.954 0.000 2.833 174 T HA -0.261 4.089 4.350 0.000 0.000 0.269 174 T C 1.268 175.689 174.700 -0.465 0.000 1.054 174 T CA 1.199 62.809 62.100 -0.816 0.000 1.135 174 T CB -1.146 67.153 68.868 -0.949 0.000 0.869 174 T HN 0.618 nan 8.240 nan 0.000 0.466 175 W N 2.179 123.328 121.300 -0.252 0.000 2.632 175 W HA 0.139 4.799 4.660 0.000 0.000 0.248 175 W C 2.513 179.013 176.519 -0.033 0.000 1.259 175 W CA -0.053 57.212 57.345 -0.135 0.000 1.288 175 W CB -0.474 28.895 29.460 -0.151 0.000 1.136 175 W HN 0.367 nan 8.180 nan 0.000 0.640 176 Q N -0.057 119.820 119.800 0.128 0.000 2.234 176 Q HA -0.147 4.193 4.340 0.000 0.000 0.206 176 Q C 1.328 177.400 176.000 0.121 0.000 0.980 176 Q CA 1.802 57.680 55.803 0.124 0.000 0.869 176 Q CB -0.682 28.115 28.738 0.098 0.000 0.912 176 Q HN 0.316 nan 8.270 nan 0.000 0.436 177 T N -1.689 112.910 114.554 0.075 0.000 3.558 177 T HA -0.227 4.123 4.350 0.000 0.000 0.391 177 T C 0.914 175.658 174.700 0.073 0.000 0.766 177 T CA 0.444 62.584 62.100 0.066 0.000 1.951 177 T CB -2.217 66.722 68.868 0.117 0.000 1.743 177 T HN 0.490 nan 8.240 nan 0.000 0.688 178 S N -0.525 115.208 115.700 0.055 0.000 2.423 178 S HA -0.044 4.426 4.470 0.000 0.000 0.231 178 S C 1.819 176.446 174.600 0.045 0.000 1.014 178 S CA 0.851 59.083 58.200 0.052 0.000 0.965 178 S CB -0.047 63.179 63.200 0.043 0.000 0.785 178 S HN 0.757 nan 8.310 nan 0.000 0.495 179 S N 0.785 116.505 115.700 0.034 0.000 2.619 179 S HA 0.293 4.763 4.470 0.000 0.000 0.238 179 S C -0.024 174.596 174.600 0.033 0.000 1.068 179 S CA -0.608 57.611 58.200 0.031 0.000 0.926 179 S CB -0.120 63.090 63.200 0.016 0.000 0.864 179 S HN 0.392 nan 8.310 nan 0.000 0.493 180 N N 3.567 122.276 118.700 0.015 0.000 2.518 180 N HA 0.267 5.007 4.740 0.000 0.000 0.266 180 N C -2.913 172.648 175.510 0.085 0.000 1.196 180 N CA -1.201 51.860 53.050 0.019 0.000 0.947 180 N CB -0.074 38.383 38.487 -0.050 0.000 1.098 180 N HN 0.139 nan 8.380 nan 0.000 0.450 181 P HA 0.160 nan 4.420 nan 0.000 0.276 181 P C -0.700 176.676 177.300 0.128 0.000 1.243 181 P CA 0.041 63.231 63.100 0.150 0.000 0.768 181 P CB 0.649 32.453 31.700 0.173 0.000 0.856 182 S N 2.730 118.491 115.700 0.101 0.000 2.536 182 S HA 0.605 5.075 4.470 0.000 0.000 0.298 182 S C -0.095 174.499 174.600 -0.010 0.000 1.083 182 S CA -0.621 57.590 58.200 0.019 0.000 0.995 182 S CB 0.797 63.992 63.200 -0.008 0.000 1.058 182 S HN 0.262 nan 8.310 nan 0.000 0.488 183 I N 2.629 123.113 120.570 -0.144 0.000 2.378 183 I HA 0.384 4.554 4.170 0.000 0.000 0.291 183 I C -1.278 174.694 176.117 -0.242 0.000 0.992 183 I CA -0.455 60.789 61.300 -0.093 0.000 1.154 183 I CB 1.113 39.028 38.000 -0.142 0.000 1.315 183 I HN 0.496 nan 8.210 nan 0.000 0.448 184 F N 6.372 126.378 119.950 0.093 0.000 2.313 184 F HA 0.270 4.797 4.527 0.000 0.000 0.369 184 F C -0.149 175.735 175.800 0.141 0.000 1.109 184 F CA -0.503 57.565 58.000 0.113 0.000 1.132 184 F CB 0.509 39.553 39.000 0.075 0.000 1.291 184 F HN 0.342 nan 8.300 nan 0.000 0.496 185 Y N 2.840 123.244 120.300 0.174 0.000 2.326 185 Y HA 0.411 4.961 4.550 0.000 0.000 0.337 185 Y C 0.037 176.094 175.900 0.263 0.000 1.023 185 Y CA -0.712 57.487 58.100 0.165 0.000 1.143 185 Y CB 0.973 39.473 38.460 0.066 0.000 1.183 185 Y HN 0.416 nan 8.280 nan 0.000 0.485 186 T N 7.385 121.546 114.554 -0.655 0.000 2.744 186 T HA 0.103 4.453 4.350 0.000 0.000 0.291 186 T C -0.991 173.310 174.700 -0.665 0.000 0.957 186 T CA -0.193 61.653 62.100 -0.423 0.000 1.002 186 T CB -0.167 68.574 68.868 -0.212 0.000 0.919 186 T HN 0.552 nan 8.240 nan 0.000 0.468 187 Y N 2.440 122.609 120.300 -0.219 0.000 2.810 187 Y HA 0.267 4.817 4.550 0.000 0.000 0.332 187 Y C 1.472 177.360 175.900 -0.020 0.000 1.243 187 Y CA 1.750 59.867 58.100 0.029 0.000 1.537 187 Y CB 0.028 38.618 38.460 0.217 0.000 1.265 187 Y HN 0.956 nan 8.280 nan 0.000 0.572 188 G N 2.579 111.101 108.800 -0.464 0.000 2.241 188 G HA2 -0.303 3.657 3.960 0.000 0.000 0.244 188 G HA3 -0.303 3.657 3.960 0.000 0.000 0.244 188 G C 0.354 175.182 174.900 -0.119 0.000 0.998 188 G CA 0.328 45.275 45.100 -0.255 0.000 0.621 188 G HN 1.065 nan 8.290 nan 0.000 0.519 189 T N -0.657 113.824 114.554 -0.121 0.000 2.788 189 T HA 0.739 5.089 4.350 0.000 0.000 0.280 189 T C 0.970 175.714 174.700 0.074 0.000 0.984 189 T CA 0.600 62.674 62.100 -0.044 0.000 0.972 189 T CB 1.488 70.299 68.868 -0.094 0.000 1.039 189 T HN 1.837 nan 8.240 nan 0.000 0.530 190 A N 2.100 124.964 122.820 0.074 0.000 2.531 190 A HA 0.441 4.761 4.320 0.000 0.000 0.236 190 A C -1.921 175.763 177.584 0.167 0.000 1.062 190 A CA -1.090 50.996 52.037 0.083 0.000 0.760 190 A CB -1.178 17.854 19.000 0.054 0.000 0.995 190 A HN 0.779 nan 8.150 nan 0.000 0.501 191 P HA 0.232 nan 4.420 nan 0.000 0.264 191 P C 0.031 177.381 177.300 0.083 0.000 1.183 191 P CA 0.475 63.587 63.100 0.020 0.000 0.763 191 P CB 0.302 31.962 31.700 -0.065 0.000 0.807 192 A N 4.045 126.903 122.820 0.063 0.000 2.483 192 A HA 0.285 4.605 4.320 0.000 0.000 0.238 192 A C 0.500 178.247 177.584 0.271 0.000 1.070 192 A CA 0.250 52.401 52.037 0.190 0.000 0.770 192 A CB -0.218 18.851 19.000 0.114 0.000 1.008 192 A HN 0.665 nan 8.150 nan 0.000 0.497 193 R N 1.159 121.799 120.500 0.233 0.000 2.548 193 R HA 0.611 4.951 4.340 0.000 0.000 0.280 193 R C -1.462 174.950 176.300 0.187 0.000 1.061 193 R CA -0.529 55.695 56.100 0.206 0.000 0.915 193 R CB 1.138 31.499 30.300 0.102 0.000 1.210 193 R HN 0.913 nan 8.270 nan 0.000 0.442 194 I N -0.656 120.035 120.570 0.202 0.000 2.934 194 I HA 0.610 4.780 4.170 0.000 0.000 0.306 194 I C -0.778 175.398 176.117 0.099 0.000 1.110 194 I CA -0.809 60.580 61.300 0.149 0.000 1.019 194 I CB 2.644 40.744 38.000 0.168 0.000 1.227 194 I HN 0.323 nan 8.210 nan 0.000 0.434 195 S N 2.027 117.776 115.700 0.081 0.000 2.549 195 S HA 0.789 5.259 4.470 0.000 0.000 0.297 195 S C -0.563 174.072 174.600 0.059 0.000 1.115 195 S CA -0.638 57.603 58.200 0.069 0.000 1.059 195 S CB 2.026 65.273 63.200 0.079 0.000 1.046 195 S HN 0.460 nan 8.310 nan 0.000 0.506 196 V N 4.264 124.210 119.914 0.054 0.000 2.604 196 V HA 0.467 4.588 4.120 0.000 0.000 0.305 196 V C -2.193 173.940 176.094 0.066 0.000 1.043 196 V CA -1.984 60.334 62.300 0.029 0.000 0.888 196 V CB 1.760 33.566 31.823 -0.027 0.000 0.995 196 V HN 0.652 nan 8.190 nan 0.000 0.429 197 P HA 0.075 nan 4.420 nan 0.000 0.275 197 P C -0.869 176.478 177.300 0.079 0.000 1.270 197 P CA -0.325 62.827 63.100 0.087 0.000 0.791 197 P CB 0.363 32.101 31.700 0.063 0.000 1.089 198 Y N 1.172 121.469 120.300 -0.006 0.000 2.674 198 Y HA 0.177 4.727 4.550 0.000 0.000 0.354 198 Y C 0.949 176.803 175.900 -0.076 0.000 1.089 198 Y CA -0.243 57.798 58.100 -0.099 0.000 1.444 198 Y CB -0.413 37.943 38.460 -0.175 0.000 1.187 198 Y HN 0.073 nan 8.280 nan 0.000 0.523 199 V N 3.563 123.156 119.914 -0.534 0.000 3.633 199 V HA 0.404 4.524 4.120 0.000 0.000 0.283 199 V C 1.060 176.945 176.094 -0.349 0.000 1.305 199 V CA 0.195 62.294 62.300 -0.335 0.000 1.153 199 V CB -0.980 30.788 31.823 -0.092 0.000 0.950 199 V HN 0.862 nan 8.190 nan 0.000 0.432 200 G N 1.159 109.436 108.800 -0.871 0.000 2.483 200 G HA2 0.412 4.373 3.960 0.000 0.000 0.248 200 G HA3 0.412 4.373 3.960 0.000 0.000 0.248 200 G C 0.654 175.446 174.900 -0.179 0.000 1.248 200 G CA -0.097 44.782 45.100 -0.369 0.000 0.838 200 G HN 0.710 nan 8.290 nan 0.000 0.566 201 I N -0.860 119.686 120.570 -0.040 0.000 3.735 201 I HA 0.256 4.426 4.170 0.000 0.000 0.310 201 I C 0.517 176.625 176.117 -0.016 0.000 1.270 201 I CA -0.144 61.136 61.300 -0.032 0.000 1.207 201 I CB -0.095 37.878 38.000 -0.046 0.000 1.013 201 I HN 0.099 nan 8.210 nan 0.000 0.452 202 S N 0.882 116.589 115.700 0.013 0.000 2.739 202 S HA 0.342 4.812 4.470 0.000 0.000 0.306 202 S C 0.463 175.082 174.600 0.033 0.000 1.115 202 S CA -0.604 57.600 58.200 0.007 0.000 0.985 202 S CB 1.698 64.906 63.200 0.013 0.000 1.133 202 S HN 0.292 nan 8.310 nan 0.000 0.541 203 N N 0.748 119.400 118.700 -0.080 0.000 2.515 203 N HA 0.335 5.075 4.740 0.000 0.000 0.185 203 N C -0.137 175.175 175.510 -0.330 0.000 1.109 203 N CA 0.385 53.333 53.050 -0.169 0.000 0.903 203 N CB 0.202 38.545 38.487 -0.240 0.000 0.969 203 N HN 0.578 nan 8.380 nan 0.000 0.450 204 A N -0.548 122.135 122.820 -0.228 0.000 2.594 204 A HA 0.433 4.753 4.320 0.000 0.000 0.296 204 A C -1.687 175.934 177.584 0.062 0.000 1.061 204 A CA -0.766 51.126 52.037 -0.241 0.000 0.689 204 A CB 0.469 19.252 19.000 -0.360 0.000 1.280 204 A HN 0.049 nan 8.150 nan 0.000 0.406 205 Y N 1.267 121.736 120.300 0.281 0.000 2.544 205 Y HA 0.259 4.809 4.550 0.000 0.000 0.330 205 Y C 1.142 177.225 175.900 0.304 0.000 1.136 205 Y CA 0.323 58.605 58.100 0.302 0.000 1.417 205 Y CB 0.674 39.324 38.460 0.317 0.000 1.229 205 Y HN 0.481 nan 8.280 nan 0.000 0.532 206 S N 3.823 119.808 115.700 0.477 0.000 2.405 206 S HA 0.068 4.538 4.470 0.000 0.000 0.291 206 S C 0.806 175.619 174.600 0.354 0.000 1.137 206 S CA -0.510 57.947 58.200 0.428 0.000 1.061 206 S CB -0.234 63.189 63.200 0.371 0.000 1.001 206 S HN 0.744 nan 8.310 nan 0.000 0.507 207 H N 1.888 121.083 119.070 0.207 0.000 2.495 207 H HA 0.094 4.650 4.556 0.000 0.000 0.287 207 H C -0.487 174.503 175.328 -0.564 0.000 1.033 207 H CA 0.563 56.578 56.048 -0.055 0.000 1.307 207 H CB 0.242 29.985 29.762 -0.031 0.000 1.401 207 H HN 0.425 nan 8.280 nan 0.000 0.555 208 F N -0.419 119.656 119.950 0.209 0.000 2.556 208 F HA 0.211 4.738 4.527 0.000 0.000 0.314 208 F C -0.952 174.935 175.800 0.146 0.000 1.106 208 F CA -1.185 56.888 58.000 0.122 0.000 0.911 208 F CB 1.646 40.677 39.000 0.051 0.000 1.190 208 F HN -0.105 nan 8.300 nan 0.000 0.448 209 Y N 2.788 123.139 120.300 0.086 0.000 2.594 209 Y HA 0.316 4.866 4.550 0.000 0.000 0.338 209 Y C -0.351 175.473 175.900 -0.128 0.000 1.019 209 Y CA -1.578 56.521 58.100 -0.000 0.000 1.306 209 Y CB 0.471 38.901 38.460 -0.051 0.000 1.094 209 Y HN 0.566 nan 8.280 nan 0.000 0.534 210 D N 3.586 123.785 120.400 -0.334 0.000 2.541 210 D HA 0.428 5.068 4.640 0.000 0.000 0.231 210 D C 0.249 176.210 176.300 -0.565 0.000 1.163 210 D CA 1.277 55.060 54.000 -0.362 0.000 1.077 210 D CB -0.381 40.366 40.800 -0.088 0.000 1.110 210 D HN 0.840 nan 8.370 nan 0.000 0.499 211 G N 0.475 108.705 108.800 -0.951 0.000 2.428 211 G HA2 0.438 4.398 3.960 0.000 0.000 0.304 211 G HA3 0.438 4.398 3.960 0.000 0.000 0.304 211 G C -1.511 172.960 174.900 -0.714 0.000 1.303 211 G CA -0.854 43.794 45.100 -0.753 0.000 0.825 211 G HN 0.143 nan 8.290 nan 0.000 0.484 212 F N -0.329 119.624 119.950 0.006 0.000 2.611 212 F HA 0.573 5.100 4.527 0.000 0.000 0.324 212 F C 1.412 177.355 175.800 0.239 0.000 1.061 212 F CA -0.065 58.031 58.000 0.160 0.000 0.954 212 F CB 2.574 41.642 39.000 0.113 0.000 1.301 212 F HN 0.483 nan 8.300 nan 0.000 0.482 213 S N -0.939 114.974 115.700 0.355 0.000 2.535 213 S HA 0.323 4.793 4.470 0.000 0.000 0.214 213 S C 0.088 174.780 174.600 0.154 0.000 0.980 213 S CA -0.069 58.251 58.200 0.199 0.000 0.907 213 S CB -0.215 63.041 63.200 0.093 0.000 0.790 213 S HN 0.543 nan 8.310 nan 0.000 0.510 214 K N 0.805 121.311 120.400 0.177 0.000 2.435 214 K HA 0.644 4.964 4.320 0.000 0.000 0.251 214 K C -1.619 175.015 176.600 0.056 0.000 0.954 214 K CA -0.816 55.526 56.287 0.093 0.000 0.820 214 K CB 2.637 35.172 32.500 0.059 0.000 1.292 214 K HN -0.031 nan 8.250 nan 0.000 0.436 215 V N 3.335 123.262 119.914 0.021 0.000 2.370 215 V HA 0.278 4.398 4.120 0.000 0.000 0.279 215 V C -2.251 173.819 176.094 -0.041 0.000 1.029 215 V CA -2.010 60.281 62.300 -0.016 0.000 0.870 215 V CB 0.936 32.760 31.823 0.001 0.000 0.984 215 V HN 0.652 nan 8.190 nan 0.000 0.451 216 P HA 0.303 nan 4.420 nan 0.000 0.276 216 P C -0.766 176.505 177.300 -0.049 0.000 1.264 216 P CA 0.023 63.080 63.100 -0.072 0.000 0.769 216 P CB 0.477 32.113 31.700 -0.106 0.000 0.840 217 L N 3.901 125.104 121.223 -0.032 0.000 2.295 217 L HA 0.288 4.628 4.340 0.000 0.000 0.285 217 L C 1.840 178.696 176.870 -0.022 0.000 1.035 217 L CA -0.743 54.083 54.840 -0.024 0.000 0.806 217 L CB 1.223 43.273 42.059 -0.015 0.000 1.214 217 L HN 0.332 nan 8.230 nan 0.000 0.426 218 K N 1.025 121.413 120.400 -0.021 0.000 2.071 218 K HA -0.277 4.043 4.320 0.000 0.000 0.217 218 K C 1.367 177.958 176.600 -0.014 0.000 1.054 218 K CA 2.141 58.417 56.287 -0.018 0.000 0.937 218 K CB -0.040 32.451 32.500 -0.015 0.000 0.719 218 K HN 0.705 nan 8.250 nan 0.000 0.454 219 D N 0.695 121.087 120.400 -0.012 0.000 2.263 219 D HA -0.135 4.505 4.640 0.000 0.000 0.208 219 D C 0.749 177.043 176.300 -0.010 0.000 0.971 219 D CA 0.724 54.718 54.000 -0.010 0.000 0.867 219 D CB 0.252 41.047 40.800 -0.008 0.000 0.929 219 D HN 0.253 nan 8.370 nan 0.000 0.492 220 Q N 0.589 120.382 119.800 -0.012 0.000 2.226 220 Q HA 0.207 4.547 4.340 0.000 0.000 0.256 220 Q C -0.498 175.495 176.000 -0.013 0.000 0.962 220 Q CA -0.564 55.232 55.803 -0.011 0.000 0.887 220 Q CB 1.609 30.341 28.738 -0.011 0.000 1.282 220 Q HN 0.054 nan 8.270 nan 0.000 0.449 221 S N 1.594 117.288 115.700 -0.011 0.000 2.562 221 S HA 0.232 4.702 4.470 0.000 0.000 0.281 221 S C 1.199 175.791 174.600 -0.014 0.000 1.333 221 S CA 0.092 58.285 58.200 -0.011 0.000 1.052 221 S CB 1.162 64.358 63.200 -0.008 0.000 0.884 221 S HN 0.766 nan 8.310 nan 0.000 0.506 222 A N 4.109 126.919 122.820 -0.015 0.000 1.929 222 A HA -0.154 4.166 4.320 0.000 0.000 0.221 222 A C 2.490 180.065 177.584 -0.015 0.000 1.211 222 A CA 2.692 54.718 52.037 -0.019 0.000 0.657 222 A CB -1.846 17.145 19.000 -0.016 0.000 0.827 222 A HN 1.610 nan 8.150 nan 0.000 0.462 223 A N -0.707 122.108 122.820 -0.008 0.000 1.908 223 A HA -0.081 4.239 4.320 0.000 0.000 0.218 223 A C 2.203 179.785 177.584 -0.003 0.000 1.181 223 A CA 1.634 53.669 52.037 -0.003 0.000 0.627 223 A CB -0.588 18.411 19.000 -0.001 0.000 0.818 223 A HN 0.520 nan 8.150 nan 0.000 0.445 224 L N -0.998 120.222 121.223 -0.005 0.000 2.093 224 L HA -0.113 4.227 4.340 0.000 0.000 0.208 224 L C 2.615 179.482 176.870 -0.006 0.000 1.085 224 L CA 1.189 56.027 54.840 -0.004 0.000 0.755 224 L CB -0.746 41.310 42.059 -0.006 0.000 0.904 224 L HN 0.526 nan 8.230 nan 0.000 0.435 225 G N -1.376 107.415 108.800 -0.015 0.000 2.848 225 G HA2 -0.135 3.825 3.960 0.000 0.000 0.208 225 G HA3 -0.135 3.825 3.960 0.000 0.000 0.208 225 G C 0.183 175.066 174.900 -0.029 0.000 1.152 225 G CA -0.147 44.939 45.100 -0.025 0.000 0.789 225 G HN 0.189 nan 8.290 nan 0.000 0.531 226 D N 0.682 121.074 120.400 -0.012 0.000 2.304 226 D HA 0.493 5.133 4.640 0.000 0.000 0.250 226 D C 0.223 176.554 176.300 0.051 0.000 1.107 226 D CA 0.017 54.019 54.000 0.002 0.000 0.885 226 D CB 1.320 42.126 40.800 0.009 0.000 1.192 226 D HN 0.210 nan 8.370 nan 0.000 0.436 227 S N 1.933 117.700 115.700 0.113 0.000 2.607 227 S HA 0.542 5.012 4.470 0.000 0.000 0.273 227 S C -0.672 174.122 174.600 0.324 0.000 1.148 227 S CA -1.057 57.262 58.200 0.197 0.000 0.833 227 S CB 0.574 63.913 63.200 0.232 0.000 1.130 227 S HN 0.346 nan 8.310 nan 0.000 0.470 228 L N 2.033 123.395 121.223 0.233 0.000 2.371 228 L HA 0.352 4.692 4.340 0.000 0.000 0.272 228 L C -0.308 176.632 176.870 0.117 0.000 1.124 228 L CA -0.806 54.152 54.840 0.197 0.000 0.816 228 L CB 0.273 42.379 42.059 0.078 0.000 1.129 228 L HN 0.801 nan 8.230 nan 0.000 0.448 229 Y N 2.241 122.497 120.300 -0.073 0.000 2.569 229 Y HA 0.307 4.857 4.550 0.000 0.000 0.332 229 Y C 1.099 176.814 175.900 -0.308 0.000 1.120 229 Y CA 0.746 58.540 58.100 -0.510 0.000 1.416 229 Y CB 0.541 38.827 38.460 -0.290 0.000 1.210 229 Y HN 0.788 nan 8.280 nan 0.000 0.528 230 G N 3.351 111.533 108.800 -1.031 0.000 2.195 230 G HA2 -0.213 3.747 3.960 0.000 0.000 0.246 230 G HA3 -0.213 3.747 3.960 0.000 0.000 0.246 230 G C 0.054 174.883 174.900 -0.118 0.000 0.984 230 G CA -0.058 44.672 45.100 -0.616 0.000 0.633 230 G HN 1.321 nan 8.290 nan 0.000 0.525 231 A N 0.242 123.005 122.820 -0.095 0.000 2.276 231 A HA 0.947 5.267 4.320 0.000 0.000 0.300 231 A C 0.947 178.508 177.584 -0.038 0.000 1.235 231 A CA 0.909 52.915 52.037 -0.052 0.000 0.867 231 A CB 0.897 19.864 19.000 -0.056 0.000 1.137 231 A HN 1.726 nan 8.150 nan 0.000 0.527 232 A N 2.178 124.877 122.820 -0.201 0.000 3.519 232 A HA 0.484 4.804 4.320 0.000 0.000 0.188 232 A C 1.071 178.523 177.584 -0.221 0.000 1.894 232 A CA 0.638 52.475 52.037 -0.334 0.000 0.929 232 A CB -0.964 17.658 19.000 -0.629 0.000 1.222 232 A HN 1.343 nan 8.150 nan 0.000 0.426 233 S N 0.540 116.085 115.700 -0.259 0.000 2.465 233 S HA 0.226 4.696 4.470 0.000 0.000 0.307 233 S C 0.855 175.333 174.600 -0.204 0.000 1.187 233 S CA -0.123 57.947 58.200 -0.217 0.000 1.141 233 S CB 0.399 63.445 63.200 -0.258 0.000 1.108 233 S HN 0.493 nan 8.310 nan 0.000 0.525 234 L N 2.015 123.153 121.223 -0.141 0.000 2.119 234 L HA -0.250 4.090 4.340 0.000 0.000 0.226 234 L C 1.364 178.147 176.870 -0.145 0.000 1.093 234 L CA 1.725 56.493 54.840 -0.120 0.000 0.806 234 L CB -0.238 41.771 42.059 -0.083 0.000 0.902 234 L HN 0.726 nan 8.230 nan 0.000 0.444 235 N N -0.524 118.081 118.700 -0.159 0.000 3.044 235 N HA 0.033 4.773 4.740 0.000 0.000 0.254 235 N C 0.415 175.771 175.510 -0.257 0.000 1.253 235 N CA -0.139 52.806 53.050 -0.175 0.000 0.944 235 N CB 0.368 38.775 38.487 -0.135 0.000 1.217 235 N HN 0.112 nan 8.380 nan 0.000 0.498 236 D N 1.066 121.241 120.400 -0.374 0.000 2.127 236 D HA -0.187 4.453 4.640 0.000 0.000 0.190 236 D C 0.304 176.093 176.300 -0.852 0.000 1.000 236 D CA 1.815 55.377 54.000 -0.729 0.000 0.839 236 D CB 0.145 40.379 40.800 -0.943 0.000 0.955 236 D HN 0.529 nan 8.370 nan 0.000 0.446 237 F N -1.532 118.360 119.950 -0.097 0.000 2.825 237 F HA 0.420 4.947 4.527 0.000 0.000 0.322 237 F C 1.127 176.944 175.800 0.029 0.000 1.127 237 F CA 0.185 58.166 58.000 -0.031 0.000 1.164 237 F CB 0.908 39.876 39.000 -0.054 0.000 1.101 237 F HN 0.107 nan 8.300 nan 0.000 0.529 238 G N 1.850 110.681 108.800 0.051 0.000 2.681 238 G HA2 -0.137 3.824 3.960 0.000 0.000 0.220 238 G HA3 -0.137 3.824 3.960 0.000 0.000 0.220 238 G C -0.828 174.065 174.900 -0.013 0.000 1.353 238 G CA -0.419 44.667 45.100 -0.023 0.000 0.872 238 G HN 0.519 nan 8.290 nan 0.000 0.557 239 I N -2.945 117.609 120.570 -0.026 0.000 2.934 239 I HA 0.816 4.986 4.170 0.000 0.000 0.306 239 I C -0.127 176.082 176.117 0.154 0.000 1.110 239 I CA -1.435 59.869 61.300 0.007 0.000 1.019 239 I CB 2.070 40.060 38.000 -0.017 0.000 1.227 239 I HN 0.632 nan 8.210 nan 0.000 0.434 240 L N 3.875 125.244 121.223 0.244 0.000 2.275 240 L HA 0.779 5.119 4.340 0.000 0.000 0.288 240 L C 0.096 177.136 176.870 0.283 0.000 1.046 240 L CA -0.713 54.325 54.840 0.330 0.000 0.805 240 L CB 1.539 43.884 42.059 0.477 0.000 1.193 240 L HN 0.893 nan 8.230 nan 0.000 0.426 241 A N 4.500 127.455 122.820 0.227 0.000 2.287 241 A HA 0.719 5.039 4.320 0.000 0.000 0.317 241 A C -0.617 177.252 177.584 0.476 0.000 1.220 241 A CA -0.445 51.779 52.037 0.313 0.000 0.835 241 A CB 1.203 20.238 19.000 0.058 0.000 1.180 241 A HN 0.425 nan 8.150 nan 0.000 0.500 242 V N 3.586 123.810 119.914 0.516 0.000 2.555 242 V HA 0.764 4.884 4.120 0.000 0.000 0.302 242 V C 0.098 176.412 176.094 0.368 0.000 1.038 242 V CA -0.598 61.940 62.300 0.397 0.000 0.887 242 V CB 1.627 33.598 31.823 0.246 0.000 0.991 242 V HN 1.132 nan 8.190 nan 0.000 0.434 243 R N 2.403 122.969 120.500 0.111 0.000 2.799 243 R HA 0.832 5.172 4.340 0.000 0.000 0.270 243 R C -1.909 174.347 176.300 -0.074 0.000 1.010 243 R CA -0.893 55.174 56.100 -0.055 0.000 0.916 243 R CB 1.909 31.900 30.300 -0.515 0.000 1.228 243 R HN 0.285 nan 8.270 nan 0.000 0.469 244 V N 2.666 122.493 119.914 -0.145 0.000 2.432 244 V HA 0.071 4.191 4.120 0.000 0.000 0.271 244 V C 1.157 177.137 176.094 -0.189 0.000 1.046 244 V CA -0.411 61.705 62.300 -0.306 0.000 0.945 244 V CB 1.457 33.037 31.823 -0.404 0.000 0.992 244 V HN 0.738 nan 8.190 nan 0.000 0.471 245 V N 4.133 123.977 119.914 -0.117 0.000 2.667 245 V HA -0.090 4.030 4.120 0.000 0.000 0.252 245 V C 1.047 177.189 176.094 0.080 0.000 1.065 245 V CA 0.715 63.046 62.300 0.052 0.000 1.083 245 V CB -0.843 31.043 31.823 0.105 0.000 0.692 245 V HN 0.934 nan 8.190 nan 0.000 0.468 246 N N 1.342 119.997 118.700 -0.076 0.000 2.412 246 N HA 0.048 4.788 4.740 0.000 0.000 0.254 246 N C -0.284 175.160 175.510 -0.109 0.000 1.232 246 N CA 0.209 53.210 53.050 -0.082 0.000 0.880 246 N CB 0.043 38.438 38.487 -0.154 0.000 1.076 246 N HN 0.240 nan 8.380 nan 0.000 0.458 247 D N 0.814 121.219 120.400 0.008 0.000 2.368 247 D HA 0.014 4.654 4.640 0.000 0.000 0.240 247 D C -0.062 176.195 176.300 -0.070 0.000 1.169 247 D CA 0.079 54.107 54.000 0.046 0.000 0.906 247 D CB 0.196 41.089 40.800 0.155 0.000 1.187 247 D HN 0.416 nan 8.370 nan 0.000 0.435 248 H N 0.559 119.521 119.070 -0.181 0.000 3.195 248 H HA 0.003 4.559 4.556 0.000 0.000 0.302 248 H C 0.296 175.566 175.328 -0.096 0.000 0.950 248 H CA 0.614 56.560 56.048 -0.171 0.000 1.398 248 H CB -0.137 29.552 29.762 -0.122 0.000 1.377 248 H HN 0.211 nan 8.280 nan 0.000 0.572 249 N N 3.813 122.512 118.700 -0.002 0.000 2.361 249 N HA 0.225 4.965 4.740 0.000 0.000 0.302 249 N C -1.760 173.755 175.510 0.009 0.000 1.074 249 N CA -2.001 51.049 53.050 0.000 0.000 0.850 249 N CB 1.525 39.997 38.487 -0.025 0.000 1.228 249 N HN 0.170 nan 8.380 nan 0.000 0.491 250 P HA -0.087 nan 4.420 nan 0.000 0.216 250 P C -0.335 176.958 177.300 -0.013 0.000 1.150 250 P CA 1.237 64.333 63.100 -0.006 0.000 0.843 250 P CB -0.024 31.665 31.700 -0.019 0.000 0.787 251 T N 1.560 116.107 114.554 -0.011 0.000 2.743 251 T HA 0.173 4.523 4.350 0.000 0.000 0.293 251 T C 0.153 174.885 174.700 0.054 0.000 0.945 251 T CA -0.475 61.630 62.100 0.007 0.000 1.030 251 T CB 0.644 69.506 68.868 -0.010 0.000 0.912 251 T HN -0.017 nan 8.240 nan 0.000 0.483 252 K N 3.481 123.911 120.400 0.049 0.000 2.368 252 K HA 0.351 4.671 4.320 0.000 0.000 0.282 252 K C -0.908 175.731 176.600 0.064 0.000 1.035 252 K CA -0.346 55.958 56.287 0.029 0.000 0.973 252 K CB 0.396 32.901 32.500 0.009 0.000 0.957 252 K HN 0.306 nan 8.250 nan 0.000 0.474 253 V N 3.926 123.820 119.914 -0.032 0.000 2.495 253 V HA 0.250 4.370 4.120 0.000 0.000 0.298 253 V C -0.373 175.655 176.094 -0.110 0.000 1.031 253 V CA -0.772 61.459 62.300 -0.114 0.000 0.871 253 V CB 1.987 33.669 31.823 -0.235 0.000 0.988 253 V HN 0.876 nan 8.190 nan 0.000 0.432 254 T N 3.474 117.973 114.554 -0.091 0.000 2.829 254 T HA 0.607 4.957 4.350 0.000 0.000 0.282 254 T C -0.218 174.459 174.700 -0.037 0.000 0.990 254 T CA -0.423 61.645 62.100 -0.052 0.000 1.028 254 T CB 1.339 70.191 68.868 -0.028 0.000 0.951 254 T HN 0.691 nan 8.240 nan 0.000 0.460 255 S N 2.372 118.084 115.700 0.020 0.000 2.548 255 S HA 0.587 5.057 4.470 0.000 0.000 0.286 255 S C -0.755 173.877 174.600 0.052 0.000 1.098 255 S CA -1.107 57.138 58.200 0.076 0.000 0.930 255 S CB 1.889 65.245 63.200 0.260 0.000 1.070 255 S HN 0.514 nan 8.310 nan 0.000 0.480 256 K N 1.185 121.597 120.400 0.020 0.000 2.324 256 K HA 0.590 4.911 4.320 0.000 0.000 0.253 256 K C -1.465 175.097 176.600 -0.063 0.000 0.932 256 K CA -0.646 55.630 56.287 -0.019 0.000 0.799 256 K CB 1.473 33.958 32.500 -0.026 0.000 1.154 256 K HN 0.385 nan 8.250 nan 0.000 0.425 257 I N 3.109 123.633 120.570 -0.078 0.000 2.359 257 I HA 0.276 4.446 4.170 0.000 0.000 0.284 257 I C -0.208 175.839 176.117 -0.116 0.000 1.018 257 I CA -0.336 60.905 61.300 -0.098 0.000 1.173 257 I CB 1.273 39.237 38.000 -0.061 0.000 1.326 257 I HN 0.279 nan 8.210 nan 0.000 0.462 258 R N 4.630 125.064 120.500 -0.110 0.000 2.234 258 R HA 0.577 4.917 4.340 0.000 0.000 0.324 258 R C -0.871 175.249 176.300 -0.300 0.000 1.054 258 R CA -0.577 55.392 56.100 -0.218 0.000 0.912 258 R CB 1.245 31.483 30.300 -0.103 0.000 1.030 258 R HN 0.328 nan 8.270 nan 0.000 0.455 259 V N 5.236 124.829 119.914 -0.534 0.000 2.383 259 V HA 0.226 4.346 4.120 0.000 0.000 0.275 259 V C -0.723 174.902 176.094 -0.783 0.000 1.036 259 V CA -0.586 61.351 62.300 -0.604 0.000 0.889 259 V CB 0.650 32.126 31.823 -0.578 0.000 0.985 259 V HN 0.580 nan 8.190 nan 0.000 0.459 260 Y N 4.827 124.896 120.300 -0.385 0.000 2.331 260 Y HA 0.604 5.154 4.550 0.000 0.000 0.338 260 Y C -0.017 175.727 175.900 -0.260 0.000 0.992 260 Y CA -0.530 57.408 58.100 -0.271 0.000 1.121 260 Y CB 1.670 39.996 38.460 -0.224 0.000 1.184 260 Y HN 0.494 nan 8.280 nan 0.000 0.469 261 L N 4.722 125.891 121.223 -0.091 0.000 2.322 261 L HA 0.561 4.901 4.340 0.000 0.000 0.281 261 L C -0.885 175.934 176.870 -0.084 0.000 1.014 261 L CA -0.738 54.047 54.840 -0.090 0.000 0.815 261 L CB 1.130 43.146 42.059 -0.073 0.000 1.247 261 L HN 0.593 nan 8.230 nan 0.000 0.421 262 K N 6.644 126.985 120.400 -0.098 0.000 2.450 262 K HA 0.524 4.844 4.320 0.000 0.000 0.257 262 K C -2.605 173.886 176.600 -0.181 0.000 0.953 262 K CA -1.902 54.314 56.287 -0.119 0.000 0.844 262 K CB 1.841 34.289 32.500 -0.086 0.000 1.103 262 K HN 0.219 nan 8.250 nan 0.000 0.429 263 P HA 0.050 nan 4.420 nan 0.000 0.273 263 P C -1.378 175.788 177.300 -0.223 0.000 1.319 263 P CA -0.084 62.719 63.100 -0.494 0.000 0.885 263 P CB 0.167 31.218 31.700 -1.083 0.000 1.015 264 K N 1.884 122.201 120.400 -0.138 0.000 2.123 264 K HA 0.377 4.697 4.320 0.000 0.000 0.248 264 K C -0.352 176.127 176.600 -0.201 0.000 0.969 264 K CA -0.851 55.286 56.287 -0.250 0.000 0.882 264 K CB 0.478 32.705 32.500 -0.455 0.000 1.080 264 K HN 0.388 nan 8.250 nan 0.000 0.441 265 H N -0.736 118.370 119.070 0.059 0.000 2.770 265 H HA -0.174 4.382 4.556 0.000 0.000 0.309 265 H C -0.370 174.994 175.328 0.060 0.000 1.206 265 H CA 0.412 56.492 56.048 0.053 0.000 1.147 265 H CB -1.560 28.238 29.762 0.060 0.000 1.422 265 H HN 0.603 nan 8.280 nan 0.000 0.420 266 I N 1.028 121.661 120.570 0.106 0.000 2.474 266 I HA 0.269 4.439 4.170 0.000 0.000 0.287 266 I C 0.282 176.360 176.117 -0.065 0.000 1.048 266 I CA -0.228 61.106 61.300 0.057 0.000 1.383 266 I CB 0.385 38.353 38.000 -0.052 0.000 1.412 266 I HN 0.242 nan 8.210 nan 0.000 0.531 267 R N 6.358 126.777 120.500 -0.135 0.000 2.628 267 R HA 0.653 4.993 4.340 0.000 0.000 0.288 267 R C -1.455 174.484 176.300 -0.602 0.000 0.980 267 R CA -0.780 55.062 56.100 -0.430 0.000 0.891 267 R CB 2.310 32.291 30.300 -0.532 0.000 1.188 267 R HN 0.525 nan 8.270 nan 0.000 0.450 268 V N -1.327 118.093 119.914 -0.824 0.000 2.876 268 V HA 0.715 4.835 4.120 0.000 0.000 0.312 268 V C -0.956 174.766 176.094 -0.621 0.000 1.085 268 V CA -0.952 60.975 62.300 -0.623 0.000 0.945 268 V CB 2.352 33.640 31.823 -0.891 0.000 1.017 268 V HN 0.680 nan 8.190 nan 0.000 0.428 269 W N 0.236 121.587 121.300 0.085 0.000 2.864 269 W HA 0.566 5.226 4.660 0.000 0.000 0.343 269 W C -0.548 176.178 176.519 0.344 0.000 1.109 269 W CA -0.796 56.675 57.345 0.210 0.000 1.192 269 W CB 1.858 31.462 29.460 0.239 0.000 1.426 269 W HN 1.120 nan 8.180 nan 0.000 0.529 270 C N 2.619 122.237 119.300 0.530 0.000 2.091 270 C HA -0.170 4.290 4.460 0.000 0.000 0.237 270 C C -1.925 173.278 174.990 0.355 0.000 0.957 270 C CA -1.204 58.044 59.018 0.382 0.000 2.999 270 C CB -2.423 25.507 27.740 0.317 0.000 1.741 270 C HN 0.125 nan 8.230 nan 0.000 0.308 271 P HA 0.378 nan 4.420 nan 0.000 0.269 271 P C 0.067 177.400 177.300 0.056 0.000 1.209 271 P CA 0.667 63.872 63.100 0.175 0.000 0.776 271 P CB 0.567 32.354 31.700 0.145 0.000 0.876 272 R N 2.217 122.697 120.500 -0.034 0.000 2.744 272 R HA 0.498 4.838 4.340 0.000 0.000 0.279 272 R C -2.483 173.728 176.300 -0.149 0.000 0.977 272 R CA -2.218 53.832 56.100 -0.084 0.000 0.906 272 R CB 1.132 31.370 30.300 -0.102 0.000 1.197 272 R HN 0.320 nan 8.270 nan 0.000 0.463 273 P HA 0.042 nan 4.420 nan 0.000 0.265 273 P C -2.363 174.730 177.300 -0.345 0.000 1.187 273 P CA -0.867 62.110 63.100 -0.205 0.000 0.766 273 P CB -0.256 31.364 31.700 -0.135 0.000 0.820 274 P HA 0.177 nan 4.420 nan 0.000 0.272 274 P C -0.127 176.999 177.300 -0.290 0.000 1.230 274 P CA -0.367 62.371 63.100 -0.604 0.000 0.788 274 P CB 0.417 31.694 31.700 -0.705 0.000 0.949 275 R N 1.626 121.991 120.500 -0.226 0.000 2.446 275 R HA 0.233 4.573 4.340 0.000 0.000 0.314 275 R C 0.894 177.070 176.300 -0.207 0.000 1.003 275 R CA 0.575 56.542 56.100 -0.221 0.000 1.018 275 R CB -0.831 29.224 30.300 -0.409 0.000 0.945 275 R HN 0.551 nan 8.270 nan 0.000 0.419 276 A N 4.309 127.034 122.820 -0.159 0.000 2.115 276 A HA 0.175 4.495 4.320 0.000 0.000 0.211 276 A C 0.233 177.747 177.584 -0.117 0.000 1.169 276 A CA 0.633 52.596 52.037 -0.124 0.000 0.787 276 A CB 0.117 19.056 19.000 -0.102 0.000 0.858 276 A HN 0.531 nan 8.150 nan 0.000 0.474 277 V N -3.862 115.975 119.914 -0.128 0.000 2.919 277 V HA 0.852 4.972 4.120 0.000 0.000 0.316 277 V C 0.340 176.361 176.094 -0.121 0.000 1.077 277 V CA -1.215 61.025 62.300 -0.100 0.000 0.977 277 V CB 0.833 32.608 31.823 -0.079 0.000 1.039 277 V HN 0.604 nan 8.190 nan 0.000 0.441 278 A N 1.484 124.271 122.820 -0.054 0.000 2.540 278 A HA 0.374 4.694 4.320 0.000 0.000 0.239 278 A C -0.312 177.303 177.584 0.052 0.000 1.061 278 A CA 0.127 52.156 52.037 -0.013 0.000 0.758 278 A CB -0.660 18.374 19.000 0.056 0.000 0.991 278 A HN 0.810 nan 8.150 nan 0.000 0.502 279 Y N 0.680 121.060 120.300 0.133 0.000 2.717 279 Y HA 0.134 4.684 4.550 0.000 0.000 0.330 279 Y C 0.129 176.159 175.900 0.216 0.000 1.217 279 Y CA 1.446 59.639 58.100 0.155 0.000 1.506 279 Y CB 0.128 38.655 38.460 0.111 0.000 1.268 279 Y HN 0.566 nan 8.280 nan 0.000 0.561 280 Y N 3.233 123.681 120.300 0.247 0.000 2.787 280 Y HA 0.560 5.110 4.550 0.000 0.000 0.352 280 Y C 0.217 176.187 175.900 0.116 0.000 1.027 280 Y CA -0.280 57.911 58.100 0.151 0.000 1.219 280 Y CB 0.305 38.839 38.460 0.124 0.000 1.110 280 Y HN 0.830 nan 8.280 nan 0.000 0.614 281 G N 5.135 113.847 108.800 -0.147 0.000 2.660 281 G HA2 -0.214 3.746 3.960 0.000 0.000 0.247 281 G HA3 -0.214 3.746 3.960 0.000 0.000 0.247 281 G C -2.078 172.757 174.900 -0.108 0.000 1.328 281 G CA -0.472 44.501 45.100 -0.213 0.000 0.884 281 G HN 0.340 nan 8.290 nan 0.000 0.531 282 P HA 0.199 nan 4.420 nan 0.000 0.229 282 P C 1.296 178.550 177.300 -0.076 0.000 1.160 282 P CA 1.918 64.946 63.100 -0.120 0.000 0.777 282 P CB -0.025 31.596 31.700 -0.133 0.000 0.814 283 G N -0.039 108.744 108.800 -0.028 0.000 2.671 283 G HA2 0.342 4.302 3.960 0.000 0.000 0.275 283 G HA3 0.342 4.302 3.960 0.000 0.000 0.275 283 G C 0.568 175.556 174.900 0.148 0.000 1.368 283 G CA -0.086 45.038 45.100 0.040 0.000 1.044 283 G HN -0.027 nan 8.290 nan 0.000 0.543 284 V N -1.628 118.400 119.914 0.191 0.000 3.636 284 V HA 0.168 4.288 4.120 0.000 0.000 0.279 284 V C -0.239 175.926 176.094 0.118 0.000 1.263 284 V CA -0.280 62.156 62.300 0.227 0.000 1.182 284 V CB -1.215 30.745 31.823 0.229 0.000 0.955 284 V HN 0.310 nan 8.190 nan 0.000 0.443 285 D N 2.086 122.541 120.400 0.091 0.000 2.382 285 D HA 0.307 4.947 4.640 0.000 0.000 0.245 285 D C -0.518 175.902 176.300 0.200 0.000 1.120 285 D CA 0.350 54.363 54.000 0.021 0.000 0.890 285 D CB 1.031 41.919 40.800 0.147 0.000 1.201 285 D HN 0.622 nan 8.370 nan 0.000 0.433 286 Y N -1.192 119.254 120.300 0.242 0.000 2.429 286 Y HA 0.430 4.980 4.550 0.000 0.000 0.342 286 Y C 0.083 175.946 175.900 -0.060 0.000 1.004 286 Y CA -1.515 56.660 58.100 0.125 0.000 1.075 286 Y CB 0.998 39.485 38.460 0.045 0.000 1.214 286 Y HN 0.108 nan 8.280 nan 0.000 0.455 287 K N 2.135 122.512 120.400 -0.038 0.000 2.172 287 K HA 0.166 4.486 4.320 0.000 0.000 0.276 287 K C -0.668 175.873 176.600 -0.099 0.000 1.013 287 K CA -0.636 55.453 56.287 -0.331 0.000 0.913 287 K CB 0.788 32.931 32.500 -0.595 0.000 1.055 287 K HN 0.874 nan 8.250 nan 0.000 0.461 288 D N 2.592 122.938 120.400 -0.090 0.000 2.525 288 D HA 0.048 4.688 4.640 0.000 0.000 0.235 288 D C 1.004 177.268 176.300 -0.060 0.000 1.137 288 D CA 2.169 56.139 54.000 -0.050 0.000 0.868 288 D CB 0.450 41.227 40.800 -0.039 0.000 1.180 288 D HN 0.799 nan 8.370 nan 0.000 0.465 289 G N 2.379 111.149 108.800 -0.050 0.000 2.241 289 G HA2 -0.296 3.664 3.960 0.000 0.000 0.244 289 G HA3 -0.296 3.664 3.960 0.000 0.000 0.244 289 G C 0.903 175.776 174.900 -0.045 0.000 0.998 289 G CA 0.857 45.930 45.100 -0.044 0.000 0.621 289 G HN 0.862 nan 8.290 nan 0.000 0.519 290 T N -0.754 113.770 114.554 -0.049 0.000 3.145 290 T HA 0.564 4.914 4.350 0.000 0.000 0.255 290 T C 1.818 176.478 174.700 -0.067 0.000 1.039 290 T CA 0.483 62.558 62.100 -0.041 0.000 0.928 290 T CB -0.029 68.828 68.868 -0.017 0.000 1.029 290 T HN 0.356 nan 8.240 nan 0.000 0.554 291 L N 1.987 123.152 121.223 -0.097 0.000 2.611 291 L HA 0.238 4.578 4.340 0.000 0.000 0.229 291 L C 1.065 177.861 176.870 -0.125 0.000 1.137 291 L CA 0.179 54.927 54.840 -0.152 0.000 0.901 291 L CB -0.412 41.514 42.059 -0.221 0.000 1.098 291 L HN 0.419 nan 8.230 nan 0.000 0.456 292 T N -3.917 110.586 114.554 -0.086 0.000 3.378 292 T HA 0.331 4.681 4.350 0.000 0.000 0.359 292 T C -1.447 173.218 174.700 -0.057 0.000 1.815 292 T CA -1.200 60.857 62.100 -0.071 0.000 1.509 292 T CB 0.633 69.467 68.868 -0.057 0.000 1.049 292 T HN -0.062 nan 8.240 nan 0.000 0.705 293 P HA 0.158 nan 4.420 nan 0.000 0.220 293 P C 0.176 177.453 177.300 -0.039 0.000 1.152 293 P CA 0.185 63.256 63.100 -0.049 0.000 0.812 293 P CB 0.087 31.754 31.700 -0.056 0.000 0.792 294 L N 0.208 121.407 121.223 -0.040 0.000 2.380 294 L HA 0.127 4.467 4.340 0.000 0.000 0.273 294 L C 0.806 177.660 176.870 -0.027 0.000 1.138 294 L CA 0.092 54.912 54.840 -0.032 0.000 0.832 294 L CB 0.354 42.393 42.059 -0.034 0.000 1.124 294 L HN -0.179 nan 8.230 nan 0.000 0.454 295 S N 0.563 116.250 115.700 -0.021 0.000 2.603 295 S HA 0.245 4.715 4.470 0.000 0.000 0.268 295 S C 0.141 174.731 174.600 -0.018 0.000 1.317 295 S CA -0.777 57.413 58.200 -0.018 0.000 1.012 295 S CB 0.628 63.821 63.200 -0.012 0.000 0.926 295 S HN 0.643 nan 8.310 nan 0.000 0.539 296 T N 2.759 117.303 114.554 -0.017 0.000 2.888 296 T HA 0.336 4.686 4.350 0.000 0.000 0.301 296 T C 0.019 174.709 174.700 -0.015 0.000 1.001 296 T CA 0.073 62.163 62.100 -0.017 0.000 1.147 296 T CB 0.039 68.897 68.868 -0.016 0.000 0.931 296 T HN 0.452 nan 8.240 nan 0.000 0.541 297 K N 2.515 122.904 120.400 -0.019 0.000 2.565 297 K HA 0.344 4.664 4.320 0.000 0.000 0.251 297 K C -1.791 174.792 176.600 -0.028 0.000 0.956 297 K CA -0.622 55.654 56.287 -0.019 0.000 0.809 297 K CB 1.307 33.797 32.500 -0.016 0.000 1.267 297 K HN 0.312 nan 8.250 nan 0.000 0.438 298 D N 3.316 123.696 120.400 -0.033 0.000 2.350 298 D HA 0.065 4.705 4.640 0.000 0.000 0.249 298 D C 1.135 177.397 176.300 -0.063 0.000 1.119 298 D CA -0.216 53.758 54.000 -0.044 0.000 0.886 298 D CB 1.190 41.964 40.800 -0.042 0.000 1.195 298 D HN 0.497 nan 8.370 nan 0.000 0.437 299 L N 2.702 123.888 121.223 -0.061 0.000 2.103 299 L HA -0.214 4.126 4.340 0.000 0.000 0.215 299 L C 1.643 178.444 176.870 -0.115 0.000 1.080 299 L CA 2.025 56.821 54.840 -0.074 0.000 0.764 299 L CB -0.648 41.376 42.059 -0.058 0.000 0.890 299 L HN 0.629 nan 8.230 nan 0.000 0.435 300 T N -4.683 109.795 114.554 -0.126 0.000 3.248 300 T HA 0.249 4.599 4.350 0.000 0.000 0.271 300 T C 0.368 174.923 174.700 -0.241 0.000 1.005 300 T CA -0.250 61.736 62.100 -0.191 0.000 0.902 300 T CB -0.487 68.302 68.868 -0.132 0.000 1.102 300 T HN 0.144 nan 8.240 nan 0.000 0.548 301 T N 2.239 116.669 114.554 -0.207 0.000 2.770 301 T HA 0.520 4.870 4.350 0.000 0.000 0.283 301 T C -0.652 173.951 174.700 -0.162 0.000 0.988 301 T CA -0.487 61.522 62.100 -0.153 0.000 0.957 301 T CB 0.650 69.482 68.868 -0.060 0.000 0.930 301 T HN 0.212 nan 8.240 nan 0.000 0.443 302 Y N 0.000 120.297 120.300 -0.005 0.000 2.660 302 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 302 Y CA 0.000 58.097 58.100 -0.004 0.000 1.940 302 Y CB 0.000 38.458 38.460 -0.004 0.000 1.050 302 Y HN 0.000 nan 8.280 nan 0.000 0.758