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 2nnl_1_F DATA FIRST_RESID 5 DATA SEQUENCE SETVCVTGAS GFIGSWLVMR LLERGYTVRA TVRDPTNVKK VKHLLDLPKA DATA SEQUENCE ETHLTLWKAD LADEGSFDEA IKGCTGVFHV ATPMDFESKD PENEVIKPTI DATA SEQUENCE EGMLGIMKSC AAAKTVRRLV FTSSAGTVNI QEHQLPVYDE SCWSDMEFCR DATA SEQUENCE AKKMTAWMYF VSKTLAEQAA WKYAKENNID FITIIPTLVV GPFIMSSMPP DATA SEQUENCE SLITALSPIT GNEAHYSIIR QGQFVHLDDL CNAHIYLFEN PKAEGRYICS DATA SEQUENCE SHDCIILDLA KMLREKYPEY NIPTEFKGVD ENLKSVCFSS KKLTDLGFEF DATA SEQUENCE KYSLEDMFTG AVDTCRAKGL LPPSHE 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 5 S HA 0.000 nan 4.470 nan 0.000 0.327 5 S C 0.000 174.604 174.600 0.006 0.000 1.055 5 S CA 0.000 58.189 58.200 -0.018 0.000 1.107 5 S CB 0.000 63.252 63.200 0.086 0.000 0.593 6 E N 2.570 122.753 120.200 -0.030 0.000 2.250 6 E HA 0.646 4.996 4.350 -0.000 0.000 0.265 6 E C -0.807 175.913 176.600 0.201 0.000 1.033 6 E CA -0.767 55.689 56.400 0.094 0.000 0.888 6 E CB 1.179 30.968 29.700 0.148 0.000 1.151 6 E HN 0.376 nan 8.360 nan 0.000 0.412 7 T N 1.267 115.932 114.554 0.186 0.000 2.767 7 T HA 0.442 4.792 4.350 -0.000 0.000 0.284 7 T C -0.326 174.464 174.700 0.150 0.000 0.973 7 T CA -0.684 61.516 62.100 0.168 0.000 0.996 7 T CB 1.043 69.971 68.868 0.099 0.000 0.927 7 T HN 0.486 nan 8.240 nan 0.000 0.456 8 V N -0.002 119.990 119.914 0.130 0.000 2.962 8 V HA 0.785 4.905 4.120 -0.000 0.000 0.313 8 V C -0.355 175.759 176.094 0.032 0.000 1.099 8 V CA -1.204 61.117 62.300 0.036 0.000 0.971 8 V CB 1.436 33.240 31.823 -0.033 0.000 1.028 8 V HN 1.001 nan 8.190 nan 0.000 0.430 9 C N 3.535 122.839 119.300 0.007 0.000 2.329 9 C HA 0.843 5.302 4.460 -0.000 0.000 0.329 9 C C -0.172 174.890 174.990 0.121 0.000 1.275 9 C CA -0.054 58.973 59.018 0.015 0.000 1.726 9 C CB 0.241 27.946 27.740 -0.058 0.000 2.291 9 C HN 0.903 nan 8.230 nan 0.000 0.514 10 V N 6.812 126.803 119.914 0.129 0.000 2.350 10 V HA 0.431 4.551 4.120 -0.000 0.000 0.285 10 V C 0.736 176.938 176.094 0.180 0.000 1.014 10 V CA -0.196 62.201 62.300 0.161 0.000 0.831 10 V CB 1.621 33.481 31.823 0.062 0.000 1.000 10 V HN 1.015 nan 8.190 nan 0.000 0.433 11 T N 1.165 115.862 114.554 0.238 0.000 2.882 11 T HA 0.538 4.888 4.350 -0.000 0.000 0.287 11 T C 1.090 175.938 174.700 0.247 0.000 1.014 11 T CA 0.378 62.664 62.100 0.311 0.000 1.049 11 T CB 1.394 70.499 68.868 0.395 0.000 1.001 11 T HN 1.896 nan 8.240 nan 0.000 0.525 12 G N 0.656 109.607 108.800 0.251 0.000 2.305 12 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.287 12 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.287 12 G C 0.940 175.919 174.900 0.131 0.000 1.036 12 G CA 0.192 45.398 45.100 0.177 0.000 0.887 12 G HN 1.551 nan 8.290 nan 0.000 0.505 13 A N -0.147 122.750 122.820 0.128 0.000 2.178 13 A HA 0.239 4.559 4.320 -0.000 0.000 0.218 13 A C 2.518 180.168 177.584 0.111 0.000 1.157 13 A CA 2.214 54.309 52.037 0.098 0.000 0.689 13 A CB -0.368 18.685 19.000 0.089 0.000 0.787 13 A HN 1.681 nan 8.150 nan 0.000 0.465 14 S N -0.865 114.910 115.700 0.125 0.000 2.496 14 S HA 0.294 4.763 4.470 -0.000 0.000 0.224 14 S C 1.195 175.958 174.600 0.271 0.000 0.996 14 S CA 0.283 58.597 58.200 0.190 0.000 0.927 14 S CB -0.455 62.820 63.200 0.125 0.000 0.774 14 S HN 0.617 nan 8.310 nan 0.000 0.524 15 G N 0.452 109.355 108.800 0.171 0.000 2.563 15 G HA2 0.419 4.379 3.960 -0.000 0.000 0.283 15 G HA3 0.419 4.379 3.960 -0.000 0.000 0.283 15 G C 0.268 175.267 174.900 0.166 0.000 1.309 15 G CA -0.534 44.648 45.100 0.138 0.000 1.022 15 G HN 0.126 nan 8.290 nan 0.000 0.501 16 F N -0.092 119.829 119.950 -0.049 0.000 2.043 16 F HA -0.111 4.416 4.527 -0.000 0.000 0.297 16 F C 2.368 178.160 175.800 -0.014 0.000 1.121 16 F CA 1.671 59.620 58.000 -0.086 0.000 1.199 16 F CB -0.352 38.528 39.000 -0.200 0.000 0.968 16 F HN 0.212 nan 8.300 nan 0.000 0.478 17 I N -0.168 120.274 120.570 -0.214 0.000 2.333 17 I HA -0.071 4.098 4.170 -0.000 0.000 0.246 17 I C 2.743 178.773 176.117 -0.146 0.000 1.106 17 I CA 1.163 62.269 61.300 -0.324 0.000 1.411 17 I CB -1.176 36.675 38.000 -0.247 0.000 1.082 17 I HN 0.273 nan 8.210 nan 0.000 0.420 18 G N 0.660 109.427 108.800 -0.055 0.000 2.446 18 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.217 18 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.217 18 G C 1.816 176.726 174.900 0.016 0.000 1.168 18 G CA 1.292 46.380 45.100 -0.020 0.000 0.771 18 G HN 0.495 nan 8.290 nan 0.000 0.551 19 S N -0.818 114.940 115.700 0.096 0.000 2.368 19 S HA -0.161 4.309 4.470 -0.000 0.000 0.225 19 S C 2.097 176.757 174.600 0.099 0.000 1.030 19 S CA 1.313 59.602 58.200 0.148 0.000 0.999 19 S CB -0.711 62.673 63.200 0.306 0.000 0.844 19 S HN 0.605 nan 8.310 nan 0.000 0.459 20 W N 1.930 123.173 121.300 -0.095 0.000 2.402 20 W HA 0.064 4.724 4.660 -0.000 0.000 0.286 20 W C 1.982 178.410 176.519 -0.152 0.000 1.221 20 W CA 0.685 57.956 57.345 -0.124 0.000 1.257 20 W CB -0.291 29.043 29.460 -0.210 0.000 1.120 20 W HN 0.339 nan 8.180 nan 0.000 0.551 21 L N 0.116 121.320 121.223 -0.032 0.000 2.056 21 L HA -0.201 4.139 4.340 -0.000 0.000 0.207 21 L C 2.251 178.983 176.870 -0.229 0.000 1.078 21 L CA 1.146 55.866 54.840 -0.199 0.000 0.749 21 L CB -0.869 40.985 42.059 -0.342 0.000 0.901 21 L HN -0.271 nan 8.230 nan 0.000 0.433 22 V N 0.059 119.880 119.914 -0.154 0.000 2.332 22 V HA -0.395 3.725 4.120 -0.000 0.000 0.248 22 V C 2.516 178.531 176.094 -0.131 0.000 1.055 22 V CA 2.245 64.475 62.300 -0.118 0.000 1.038 22 V CB -0.446 31.351 31.823 -0.044 0.000 0.651 22 V HN 0.516 nan 8.190 nan 0.000 0.450 23 M N -0.592 118.900 119.600 -0.181 0.000 2.065 23 M HA -0.204 4.276 4.480 -0.000 0.000 0.259 23 M C 2.475 178.631 176.300 -0.240 0.000 1.069 23 M CA 1.916 57.071 55.300 -0.242 0.000 1.110 23 M CB -0.268 32.084 32.600 -0.414 0.000 1.328 23 M HN 0.156 nan 8.290 nan 0.000 0.405 24 R N 0.488 120.819 120.500 -0.280 0.000 2.096 24 R HA -0.051 4.289 4.340 -0.000 0.000 0.235 24 R C 2.149 178.392 176.300 -0.095 0.000 1.127 24 R CA 1.247 57.241 56.100 -0.178 0.000 0.968 24 R CB -1.166 29.056 30.300 -0.129 0.000 0.861 24 R HN 0.493 nan 8.270 nan 0.000 0.440 25 L N 0.443 121.581 121.223 -0.141 0.000 2.017 25 L HA -0.160 4.180 4.340 -0.000 0.000 0.208 25 L C 2.487 179.401 176.870 0.073 0.000 1.073 25 L CA 1.129 55.907 54.840 -0.104 0.000 0.745 25 L CB -0.490 41.417 42.059 -0.253 0.000 0.894 25 L HN 0.117 nan 8.230 nan 0.000 0.432 26 L N -0.447 120.780 121.223 0.007 0.000 2.046 26 L HA -0.243 4.097 4.340 -0.000 0.000 0.208 26 L C 2.658 179.514 176.870 -0.022 0.000 1.077 26 L CA 1.384 56.230 54.840 0.011 0.000 0.747 26 L CB -0.554 41.493 42.059 -0.020 0.000 0.896 26 L HN 0.366 nan 8.230 nan 0.000 0.432 27 E N 0.632 120.810 120.200 -0.036 0.000 2.110 27 E HA -0.275 4.075 4.350 -0.000 0.000 0.193 27 E C 2.228 178.832 176.600 0.006 0.000 0.988 27 E CA 1.099 57.476 56.400 -0.038 0.000 0.804 27 E CB 0.093 29.758 29.700 -0.058 0.000 0.745 27 E HN 0.294 nan 8.360 nan 0.000 0.458 28 R N -1.086 119.462 120.500 0.080 0.000 2.307 28 R HA -0.023 4.317 4.340 -0.000 0.000 0.199 28 R C 0.993 177.346 176.300 0.088 0.000 1.000 28 R CA 0.886 57.075 56.100 0.148 0.000 1.023 28 R CB 0.140 30.627 30.300 0.312 0.000 0.908 28 R HN 0.326 nan 8.270 nan 0.000 0.473 29 G N -1.360 107.463 108.800 0.037 0.000 2.163 29 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.213 29 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.213 29 G C -0.405 174.461 174.900 -0.057 0.000 0.991 29 G CA -0.217 44.838 45.100 -0.074 0.000 0.653 29 G HN 0.247 nan 8.290 nan 0.000 0.518 30 Y N 1.112 121.437 120.300 0.042 0.000 2.314 30 Y HA 0.528 5.078 4.550 -0.000 0.000 0.334 30 Y C 1.322 177.328 175.900 0.176 0.000 1.266 30 Y CA 0.606 58.767 58.100 0.101 0.000 1.391 30 Y CB 1.056 39.559 38.460 0.071 0.000 1.306 30 Y HN 0.040 nan 8.280 nan 0.000 0.558 31 T N 2.853 117.622 114.554 0.358 0.000 2.767 31 T HA 0.484 4.834 4.350 -0.000 0.000 0.284 31 T C -0.830 174.008 174.700 0.230 0.000 0.973 31 T CA -0.601 61.673 62.100 0.290 0.000 0.996 31 T CB 0.442 69.412 68.868 0.169 0.000 0.927 31 T HN 0.278 nan 8.240 nan 0.000 0.456 32 V N 5.077 125.107 119.914 0.194 0.000 2.448 32 V HA 0.453 4.573 4.120 -0.000 0.000 0.295 32 V C 0.139 176.332 176.094 0.165 0.000 1.025 32 V CA -0.982 61.406 62.300 0.146 0.000 0.859 32 V CB 1.588 33.473 31.823 0.104 0.000 0.988 32 V HN 0.735 nan 8.190 nan 0.000 0.431 33 R N 3.343 123.926 120.500 0.138 0.000 2.229 33 R HA 0.742 5.082 4.340 -0.000 0.000 0.332 33 R C -0.290 176.107 176.300 0.162 0.000 0.989 33 R CA -0.303 55.910 56.100 0.189 0.000 0.842 33 R CB 1.715 31.951 30.300 -0.108 0.000 1.119 33 R HN 0.786 nan 8.270 nan 0.000 0.456 34 A N 2.283 125.267 122.820 0.273 0.000 2.303 34 A HA 0.418 4.738 4.320 -0.000 0.000 0.320 34 A C 0.141 177.876 177.584 0.253 0.000 1.192 34 A CA -0.623 51.533 52.037 0.199 0.000 0.821 34 A CB 1.230 20.309 19.000 0.132 0.000 1.188 34 A HN 0.691 nan 8.150 nan 0.000 0.492 35 T N -0.227 114.455 114.554 0.213 0.000 2.902 35 T HA 0.748 5.098 4.350 -0.000 0.000 0.283 35 T C -0.236 174.557 174.700 0.155 0.000 1.009 35 T CA -0.021 62.203 62.100 0.207 0.000 1.051 35 T CB 0.988 69.982 68.868 0.210 0.000 0.999 35 T HN 1.864 nan 8.240 nan 0.000 0.474 36 V N 1.197 121.171 119.914 0.099 0.000 3.120 36 V HA 0.583 4.703 4.120 -0.000 0.000 0.303 36 V C 0.846 176.959 176.094 0.031 0.000 1.238 36 V CA -1.311 61.031 62.300 0.071 0.000 1.008 36 V CB 1.818 33.668 31.823 0.045 0.000 1.064 36 V HN 0.903 nan 8.190 nan 0.000 0.434 37 R N 0.179 120.700 120.500 0.035 0.000 2.115 37 R HA 0.124 4.464 4.340 -0.000 0.000 0.226 37 R C -0.119 176.180 176.300 -0.001 0.000 1.100 37 R CA 1.518 57.625 56.100 0.013 0.000 0.980 37 R CB 0.193 30.511 30.300 0.030 0.000 0.875 37 R HN 0.901 nan 8.270 nan 0.000 0.445 38 D N -0.818 119.585 120.400 0.004 0.000 2.402 38 D HA 0.171 4.811 4.640 -0.000 0.000 0.252 38 D C -2.212 174.082 176.300 -0.011 0.000 1.294 38 D CA -2.186 51.811 54.000 -0.006 0.000 0.948 38 D CB 1.752 42.551 40.800 -0.002 0.000 1.202 38 D HN -0.192 nan 8.370 nan 0.000 0.561 39 P HA 0.018 nan 4.420 nan 0.000 0.241 39 P C 1.132 178.412 177.300 -0.033 0.000 1.191 39 P CA 0.626 63.707 63.100 -0.033 0.000 0.771 39 P CB 0.154 31.825 31.700 -0.049 0.000 0.929 40 T N -5.168 109.370 114.554 -0.026 0.000 3.088 40 T HA 0.010 4.360 4.350 -0.000 0.000 0.259 40 T C 0.966 175.657 174.700 -0.015 0.000 1.122 40 T CA -0.098 61.989 62.100 -0.023 0.000 1.095 40 T CB -0.863 67.993 68.868 -0.020 0.000 0.930 40 T HN -0.098 nan 8.240 nan 0.000 0.508 41 N N 1.917 120.610 118.700 -0.011 0.000 2.400 41 N HA 0.083 4.823 4.740 -0.000 0.000 0.267 41 N C 1.128 176.639 175.510 0.000 0.000 1.208 41 N CA 0.001 53.051 53.050 -0.000 0.000 0.951 41 N CB 1.173 39.665 38.487 0.008 0.000 1.227 41 N HN 0.068 nan 8.380 nan 0.000 0.488 42 V N 3.972 123.888 119.914 0.005 0.000 2.515 42 V HA -0.223 3.896 4.120 -0.000 0.000 0.250 42 V C 2.664 178.778 176.094 0.032 0.000 1.058 42 V CA 2.498 64.802 62.300 0.008 0.000 1.064 42 V CB -0.812 31.016 31.823 0.008 0.000 0.675 42 V HN 0.803 nan 8.190 nan 0.000 0.461 43 K N 0.017 120.448 120.400 0.052 0.000 2.288 43 K HA -0.082 4.238 4.320 -0.000 0.000 0.201 43 K C 1.971 178.677 176.600 0.177 0.000 1.048 43 K CA 1.201 57.548 56.287 0.101 0.000 0.956 43 K CB -0.390 32.154 32.500 0.074 0.000 0.746 43 K HN 0.554 nan 8.250 nan 0.000 0.461 44 K N -0.178 120.280 120.400 0.098 0.000 2.352 44 K HA 0.062 4.382 4.320 -0.000 0.000 0.194 44 K C 1.754 178.246 176.600 -0.179 0.000 1.038 44 K CA 1.108 57.451 56.287 0.093 0.000 1.023 44 K CB 0.775 33.314 32.500 0.065 0.000 0.840 44 K HN 0.342 nan 8.250 nan 0.000 0.519 45 V N -2.583 117.228 119.914 -0.171 0.000 3.572 45 V HA 0.144 4.264 4.120 -0.000 0.000 0.260 45 V C 1.898 177.871 176.094 -0.202 0.000 1.324 45 V CA 0.146 62.313 62.300 -0.221 0.000 1.068 45 V CB 0.178 31.939 31.823 -0.104 0.000 0.837 45 V HN -0.022 nan 8.190 nan 0.000 0.450 46 K N 1.427 121.766 120.400 -0.100 0.000 2.103 46 K HA -0.242 4.078 4.320 -0.000 0.000 0.207 46 K C 2.311 178.907 176.600 -0.006 0.000 1.048 46 K CA 2.159 58.430 56.287 -0.026 0.000 0.930 46 K CB -0.470 32.048 32.500 0.031 0.000 0.716 46 K HN 0.887 nan 8.250 nan 0.000 0.444 47 H N 0.011 119.097 119.070 0.026 0.000 2.457 47 H HA -0.072 4.484 4.556 -0.000 0.000 0.294 47 H C 1.930 177.269 175.328 0.019 0.000 1.064 47 H CA 1.043 57.108 56.048 0.030 0.000 1.330 47 H CB -0.294 29.501 29.762 0.055 0.000 1.395 47 H HN 0.235 nan 8.280 nan 0.000 0.541 48 L N 0.562 121.660 121.223 -0.210 0.000 2.095 48 L HA -0.052 4.288 4.340 -0.000 0.000 0.204 48 L C 2.797 179.639 176.870 -0.048 0.000 1.080 48 L CA 0.536 55.314 54.840 -0.104 0.000 0.759 48 L CB -0.252 41.717 42.059 -0.149 0.000 0.914 48 L HN 0.170 nan 8.230 nan 0.000 0.439 49 L N -0.410 120.780 121.223 -0.056 0.000 2.291 49 L HA -0.138 4.202 4.340 -0.000 0.000 0.214 49 L C 1.498 178.362 176.870 -0.010 0.000 1.120 49 L CA 0.664 55.488 54.840 -0.027 0.000 0.799 49 L CB -0.488 41.552 42.059 -0.033 0.000 0.925 49 L HN 0.262 nan 8.230 nan 0.000 0.446 50 D N 0.062 120.462 120.400 -0.000 0.000 2.355 50 D HA 0.097 4.737 4.640 -0.000 0.000 0.218 50 D C 0.891 177.192 176.300 0.000 0.000 1.004 50 D CA 0.325 54.330 54.000 0.008 0.000 0.880 50 D CB 0.093 40.908 40.800 0.024 0.000 0.911 50 D HN 0.185 nan 8.370 nan 0.000 0.528 51 L N 2.487 123.707 121.223 -0.005 0.000 2.456 51 L HA 0.128 4.468 4.340 -0.000 0.000 0.272 51 L C -1.852 175.005 176.870 -0.023 0.000 1.189 51 L CA -1.467 53.359 54.840 -0.023 0.000 0.846 51 L CB 0.021 42.061 42.059 -0.032 0.000 1.111 51 L HN -0.169 nan 8.230 nan 0.000 0.475 52 P HA 0.027 nan 4.420 nan 0.000 0.267 52 P C -0.348 176.934 177.300 -0.030 0.000 1.209 52 P CA 0.065 63.145 63.100 -0.032 0.000 0.763 52 P CB 0.720 32.393 31.700 -0.045 0.000 0.816 53 K N 0.826 121.219 120.400 -0.010 0.000 3.533 53 K HA -0.175 4.145 4.320 -0.000 0.000 0.289 53 K C 1.244 177.889 176.600 0.075 0.000 1.317 53 K CA 0.761 57.055 56.287 0.011 0.000 0.967 53 K CB -2.024 30.425 32.500 -0.085 0.000 1.323 53 K HN 0.497 nan 8.250 nan 0.000 0.477 54 A N 1.236 124.084 122.820 0.045 0.000 1.933 54 A HA -0.184 4.135 4.320 -0.000 0.000 0.218 54 A C 1.931 179.548 177.584 0.056 0.000 1.175 54 A CA 1.871 53.939 52.037 0.051 0.000 0.628 54 A CB -0.254 18.757 19.000 0.019 0.000 0.814 54 A HN 0.459 nan 8.150 nan 0.000 0.444 55 E N -0.734 119.493 120.200 0.045 0.000 2.110 55 E HA -0.156 4.193 4.350 -0.000 0.000 0.193 55 E C 2.088 178.714 176.600 0.042 0.000 0.988 55 E CA 1.699 58.118 56.400 0.032 0.000 0.804 55 E CB -0.008 29.704 29.700 0.021 0.000 0.745 55 E HN 0.825 nan 8.360 nan 0.000 0.458 56 T N -3.240 111.366 114.554 0.088 0.000 3.044 56 T HA 0.023 4.372 4.350 -0.000 0.000 0.255 56 T C 1.500 176.204 174.700 0.006 0.000 1.073 56 T CA 0.474 62.620 62.100 0.077 0.000 1.125 56 T CB -0.010 68.963 68.868 0.175 0.000 0.908 56 T HN 0.190 nan 8.240 nan 0.000 0.480 57 H N -0.654 118.436 119.070 0.033 0.000 3.058 57 H HA 0.477 5.033 4.556 -0.000 0.000 0.266 57 H C -0.621 174.747 175.328 0.068 0.000 1.135 57 H CA -0.436 55.644 56.048 0.052 0.000 1.174 57 H CB 1.057 30.848 29.762 0.049 0.000 1.581 57 H HN 0.228 nan 8.280 nan 0.000 0.553 58 L N 2.168 123.476 121.223 0.140 0.000 2.346 58 L HA 0.355 4.695 4.340 -0.000 0.000 0.276 58 L C -0.117 176.810 176.870 0.095 0.000 1.006 58 L CA -0.345 54.565 54.840 0.117 0.000 0.817 58 L CB 1.803 43.912 42.059 0.082 0.000 1.272 58 L HN 0.019 nan 8.230 nan 0.000 0.421 59 T N 2.471 117.117 114.554 0.153 0.000 2.907 59 T HA 0.701 5.051 4.350 -0.000 0.000 0.292 59 T C -0.494 174.286 174.700 0.134 0.000 1.043 59 T CA -0.839 61.321 62.100 0.100 0.000 1.003 59 T CB 1.355 70.315 68.868 0.154 0.000 1.084 59 T HN 0.506 nan 8.240 nan 0.000 0.483 60 L N 1.156 122.325 121.223 -0.091 0.000 2.325 60 L HA 0.708 5.048 4.340 -0.000 0.000 0.278 60 L C -1.277 175.426 176.870 -0.277 0.000 1.023 60 L CA -0.862 53.959 54.840 -0.030 0.000 0.811 60 L CB 1.539 43.563 42.059 -0.058 0.000 1.249 60 L HN 0.699 nan 8.230 nan 0.000 0.431 61 W N 1.869 123.154 121.300 -0.024 0.000 2.957 61 W HA 0.434 5.094 4.660 -0.000 0.000 0.336 61 W C -0.364 176.107 176.519 -0.079 0.000 1.087 61 W CA -0.665 56.653 57.345 -0.046 0.000 1.235 61 W CB 1.511 30.949 29.460 -0.036 0.000 1.399 61 W HN 0.238 nan 8.180 nan 0.000 0.480 62 K N 2.461 122.907 120.400 0.076 0.000 2.276 62 K HA 0.746 5.066 4.320 -0.000 0.000 0.285 62 K C -0.456 176.084 176.600 -0.100 0.000 1.062 62 K CA 0.016 56.294 56.287 -0.014 0.000 0.918 62 K CB 0.428 32.907 32.500 -0.036 0.000 1.055 62 K HN 0.610 nan 8.250 nan 0.000 0.477 63 A N 3.757 126.450 122.820 -0.210 0.000 2.604 63 A HA 0.398 4.718 4.320 -0.000 0.000 0.295 63 A C -1.868 175.497 177.584 -0.366 0.000 1.067 63 A CA -0.853 50.879 52.037 -0.508 0.000 0.683 63 A CB 1.684 19.955 19.000 -1.215 0.000 1.281 63 A HN 0.744 nan 8.150 nan 0.000 0.407 64 D N 1.179 121.412 120.400 -0.279 0.000 2.819 64 D HA 0.450 5.089 4.640 -0.000 0.000 0.232 64 D C 0.586 177.009 176.300 0.205 0.000 1.160 64 D CA -0.477 53.530 54.000 0.012 0.000 0.858 64 D CB 2.008 42.814 40.800 0.011 0.000 1.610 64 D HN 0.364 nan 8.370 nan 0.000 0.481 65 L N 2.112 123.532 121.223 0.328 0.000 2.201 65 L HA -0.074 4.266 4.340 -0.000 0.000 0.212 65 L C 2.407 179.375 176.870 0.164 0.000 1.105 65 L CA 1.132 56.157 54.840 0.309 0.000 0.775 65 L CB -0.193 41.999 42.059 0.222 0.000 0.913 65 L HN 0.452 nan 8.230 nan 0.000 0.440 66 A N -1.146 121.745 122.820 0.117 0.000 2.067 66 A HA -0.098 4.222 4.320 -0.000 0.000 0.219 66 A C 0.409 178.026 177.584 0.056 0.000 1.158 66 A CA 0.819 52.898 52.037 0.070 0.000 0.661 66 A CB -0.334 18.697 19.000 0.052 0.000 0.801 66 A HN 0.236 nan 8.150 nan 0.000 0.452 67 D N 1.116 121.554 120.400 0.063 0.000 2.347 67 D HA 0.468 5.108 4.640 -0.000 0.000 0.235 67 D C 0.270 176.602 176.300 0.054 0.000 1.149 67 D CA 0.440 54.463 54.000 0.038 0.000 0.850 67 D CB 0.765 41.568 40.800 0.005 0.000 1.061 67 D HN 0.451 nan 8.370 nan 0.000 0.487 68 E N 0.675 120.896 120.200 0.035 0.000 2.480 68 E HA 0.403 4.753 4.350 -0.000 0.000 0.258 68 E C 1.395 178.015 176.600 0.033 0.000 0.984 68 E CA -0.004 56.414 56.400 0.030 0.000 0.930 68 E CB -0.192 29.515 29.700 0.012 0.000 0.936 68 E HN 0.722 nan 8.360 nan 0.000 0.466 69 G N 1.590 110.419 108.800 0.048 0.000 2.184 69 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.264 69 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.264 69 G C 1.508 176.438 174.900 0.051 0.000 0.975 69 G CA 1.438 46.566 45.100 0.046 0.000 0.642 69 G HN 1.958 nan 8.290 nan 0.000 0.536 70 S N -0.821 114.905 115.700 0.043 0.000 2.474 70 S HA 0.169 4.639 4.470 -0.000 0.000 0.235 70 S C 1.683 176.163 174.600 -0.200 0.000 0.997 70 S CA 1.464 59.611 58.200 -0.089 0.000 0.949 70 S CB -0.343 62.750 63.200 -0.179 0.000 0.766 70 S HN 0.409 nan 8.310 nan 0.000 0.517 71 F N 1.496 121.425 119.950 -0.036 0.000 2.727 71 F HA 0.322 4.849 4.527 -0.000 0.000 0.302 71 F C 1.857 177.600 175.800 -0.094 0.000 1.097 71 F CA -0.418 57.543 58.000 -0.065 0.000 1.330 71 F CB -0.329 38.610 39.000 -0.101 0.000 1.084 71 F HN 0.208 nan 8.300 nan 0.000 0.578 72 D N 0.514 120.959 120.400 0.074 0.000 2.097 72 D HA -0.178 4.462 4.640 -0.000 0.000 0.195 72 D C 2.327 178.606 176.300 -0.035 0.000 0.989 72 D CA 1.631 55.641 54.000 0.016 0.000 0.827 72 D CB 0.238 41.048 40.800 0.017 0.000 0.966 72 D HN 0.021 nan 8.370 nan 0.000 0.456 73 E N -0.601 119.585 120.200 -0.022 0.000 2.058 73 E HA -0.186 4.164 4.350 -0.000 0.000 0.194 73 E C 2.209 178.597 176.600 -0.354 0.000 0.997 73 E CA 0.991 57.371 56.400 -0.034 0.000 0.801 73 E CB -0.783 29.018 29.700 0.168 0.000 0.746 73 E HN 0.537 nan 8.360 nan 0.000 0.450 74 A N 0.158 122.663 122.820 -0.524 0.000 1.933 74 A HA -0.102 4.218 4.320 -0.000 0.000 0.218 74 A C 2.289 179.523 177.584 -0.584 0.000 1.175 74 A CA 1.644 53.058 52.037 -1.038 0.000 0.628 74 A CB -0.523 18.078 19.000 -0.665 0.000 0.814 74 A HN 0.449 nan 8.150 nan 0.000 0.444 75 I N -0.637 119.770 120.570 -0.272 0.000 2.406 75 I HA -0.082 4.088 4.170 -0.000 0.000 0.249 75 I C 0.335 176.375 176.117 -0.129 0.000 1.122 75 I CA 0.319 61.524 61.300 -0.157 0.000 1.431 75 I CB -0.103 37.852 38.000 -0.076 0.000 1.087 75 I HN 0.006 nan 8.210 nan 0.000 0.424 76 K N 1.911 122.240 120.400 -0.119 0.000 2.466 76 K HA 0.052 4.371 4.320 -0.000 0.000 0.278 76 K C 0.956 177.516 176.600 -0.065 0.000 1.048 76 K CA 1.070 57.317 56.287 -0.067 0.000 1.088 76 K CB 0.064 32.540 32.500 -0.041 0.000 0.884 76 K HN 0.495 nan 8.250 nan 0.000 0.478 77 G N 2.097 110.881 108.800 -0.028 0.000 2.234 77 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.235 77 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.235 77 G C 0.435 175.336 174.900 0.003 0.000 0.997 77 G CA -0.022 45.074 45.100 -0.007 0.000 0.623 77 G HN 0.611 nan 8.290 nan 0.000 0.514 78 C N 1.862 121.152 119.300 -0.018 0.000 2.652 78 C HA 0.545 5.005 4.460 -0.000 0.000 0.412 78 C C 2.341 177.361 174.990 0.051 0.000 1.294 78 C CA 0.849 59.872 59.018 0.008 0.000 2.127 78 C CB 0.904 28.624 27.740 -0.034 0.000 2.691 78 C HN 0.770 nan 8.230 nan 0.000 0.615 79 T N -0.638 113.981 114.554 0.108 0.000 3.081 79 T HA 0.359 4.709 4.350 -0.000 0.000 0.255 79 T C 0.589 175.451 174.700 0.269 0.000 1.113 79 T CA 0.575 62.785 62.100 0.184 0.000 1.082 79 T CB 0.032 69.056 68.868 0.260 0.000 0.939 79 T HN 1.109 nan 8.240 nan 0.000 0.506 80 G N -0.233 108.637 108.800 0.117 0.000 2.667 80 G HA2 0.525 4.485 3.960 -0.000 0.000 0.294 80 G HA3 0.525 4.485 3.960 -0.000 0.000 0.294 80 G C -2.107 172.636 174.900 -0.261 0.000 1.467 80 G CA -0.621 44.462 45.100 -0.028 0.000 0.852 80 G HN 0.235 nan 8.290 nan 0.000 0.521 81 V N 0.735 120.448 119.914 -0.335 0.000 2.577 81 V HA 0.536 4.656 4.120 -0.000 0.000 0.303 81 V C -1.210 174.668 176.094 -0.359 0.000 1.042 81 V CA -0.671 61.489 62.300 -0.234 0.000 0.872 81 V CB 1.512 33.281 31.823 -0.091 0.000 0.998 81 V HN 0.603 nan 8.190 nan 0.000 0.423 82 F N 3.521 123.463 119.950 -0.014 0.000 2.332 82 F HA 0.426 4.953 4.527 -0.000 0.000 0.368 82 F C 0.316 176.204 175.800 0.147 0.000 1.110 82 F CA -0.495 57.543 58.000 0.062 0.000 1.087 82 F CB 0.733 39.737 39.000 0.006 0.000 1.235 82 F HN 0.587 nan 8.300 nan 0.000 0.470 83 H N 3.592 122.795 119.070 0.221 0.000 2.820 83 H HA 0.425 4.981 4.556 -0.000 0.000 0.278 83 H C -0.070 175.400 175.328 0.236 0.000 1.142 83 H CA -0.615 55.548 56.048 0.191 0.000 1.346 83 H CB 0.758 30.620 29.762 0.166 0.000 1.438 83 H HN 0.464 nan 8.280 nan 0.000 0.473 84 V N 3.636 123.608 119.914 0.097 0.000 3.570 84 V HA 0.324 4.444 4.120 -0.000 0.000 0.257 84 V C 1.379 177.460 176.094 -0.022 0.000 1.272 84 V CA 0.473 62.773 62.300 0.000 0.000 1.079 84 V CB -0.395 31.454 31.823 0.043 0.000 0.829 84 V HN 0.864 nan 8.190 nan 0.000 0.454 85 A N 0.249 123.120 122.820 0.084 0.000 2.483 85 A HA 0.516 4.836 4.320 -0.000 0.000 0.238 85 A C 0.266 177.924 177.584 0.124 0.000 1.070 85 A CA 0.844 52.979 52.037 0.163 0.000 0.770 85 A CB 0.301 19.492 19.000 0.318 0.000 1.008 85 A HN 0.308 nan 8.150 nan 0.000 0.497 86 T N 2.079 116.720 114.554 0.145 0.000 3.087 86 T HA 0.514 4.864 4.350 -0.000 0.000 0.351 86 T C -3.060 171.723 174.700 0.139 0.000 1.520 86 T CA -0.703 61.498 62.100 0.169 0.000 1.111 86 T CB 1.107 70.098 68.868 0.204 0.000 1.353 86 T HN 0.474 nan 8.240 nan 0.000 0.481 87 P HA 0.299 nan 4.420 nan 0.000 0.267 87 P C 0.146 177.485 177.300 0.065 0.000 1.209 87 P CA -0.233 62.918 63.100 0.085 0.000 0.763 87 P CB 0.323 32.075 31.700 0.086 0.000 0.816 88 M N 0.857 120.429 119.600 -0.046 0.000 2.405 88 M HA 0.107 4.587 4.480 -0.000 0.000 0.292 88 M C 0.004 176.123 176.300 -0.302 0.000 1.111 88 M CA -0.242 54.935 55.300 -0.205 0.000 0.979 88 M CB -0.248 32.182 32.600 -0.284 0.000 1.426 88 M HN 0.271 nan 8.290 nan 0.000 0.509 89 D N 0.241 120.557 120.400 -0.141 0.000 2.339 89 D HA 0.083 4.723 4.640 -0.000 0.000 0.256 89 D C 0.546 176.860 176.300 0.025 0.000 1.214 89 D CA 0.028 53.947 54.000 -0.134 0.000 0.877 89 D CB 0.615 41.367 40.800 -0.080 0.000 1.111 89 D HN -0.026 nan 8.370 nan 0.000 0.478 90 F N 1.774 121.604 119.950 -0.200 0.000 2.664 90 F HA 0.114 4.641 4.527 -0.000 0.000 0.296 90 F C 1.390 177.069 175.800 -0.202 0.000 1.125 90 F CA 0.296 58.151 58.000 -0.241 0.000 1.444 90 F CB -0.231 38.631 39.000 -0.229 0.000 1.114 90 F HN 0.479 nan 8.300 nan 0.000 0.576 91 E N -0.593 119.632 120.200 0.042 0.000 2.609 91 E HA 0.105 4.455 4.350 -0.000 0.000 0.208 91 E C 0.321 176.915 176.600 -0.009 0.000 1.013 91 E CA -0.188 56.219 56.400 0.012 0.000 1.093 91 E CB 0.423 30.132 29.700 0.015 0.000 1.129 91 E HN -0.071 nan 8.360 nan 0.000 0.450 92 S N 0.748 116.428 115.700 -0.034 0.000 2.549 92 S HA 0.213 4.683 4.470 -0.000 0.000 0.279 92 S C 1.346 175.942 174.600 -0.007 0.000 1.321 92 S CA 0.347 58.530 58.200 -0.029 0.000 1.054 92 S CB 0.842 64.014 63.200 -0.047 0.000 0.899 92 S HN 0.399 nan 8.310 nan 0.000 0.497 93 K N 2.547 122.951 120.400 0.007 0.000 2.365 93 K HA 0.102 4.422 4.320 -0.000 0.000 0.197 93 K C 0.485 177.104 176.600 0.032 0.000 1.042 93 K CA 1.173 57.475 56.287 0.026 0.000 0.987 93 K CB -0.257 32.255 32.500 0.021 0.000 0.779 93 K HN 0.778 nan 8.250 nan 0.000 0.484 94 D N -0.659 119.753 120.400 0.019 0.000 2.502 94 D HA 0.286 4.926 4.640 -0.000 0.000 0.301 94 D C -2.335 173.971 176.300 0.011 0.000 1.202 94 D CA -2.260 51.755 54.000 0.025 0.000 0.878 94 D CB 1.511 42.324 40.800 0.021 0.000 1.062 94 D HN -0.025 nan 8.370 nan 0.000 0.499 95 P HA -0.100 nan 4.420 nan 0.000 0.218 95 P C 1.124 178.411 177.300 -0.020 0.000 1.149 95 P CA 0.745 63.809 63.100 -0.061 0.000 0.817 95 P CB 0.553 32.164 31.700 -0.147 0.000 0.785 96 E N -0.736 119.484 120.200 0.032 0.000 2.072 96 E HA -0.111 4.239 4.350 -0.000 0.000 0.191 96 E C 1.804 178.423 176.600 0.030 0.000 0.985 96 E CA 1.193 57.619 56.400 0.044 0.000 0.801 96 E CB -0.482 29.256 29.700 0.063 0.000 0.750 96 E HN 0.140 nan 8.360 nan 0.000 0.452 97 N N -0.226 118.490 118.700 0.026 0.000 2.387 97 N HA -0.022 4.718 4.740 -0.000 0.000 0.176 97 N C 1.217 176.739 175.510 0.020 0.000 1.022 97 N CA 0.609 53.673 53.050 0.023 0.000 0.883 97 N CB 0.150 38.650 38.487 0.022 0.000 1.019 97 N HN 0.225 nan 8.380 nan 0.000 0.435 98 E N 0.069 120.277 120.200 0.013 0.000 2.385 98 E HA 0.041 4.391 4.350 -0.000 0.000 0.194 98 E C 1.179 177.787 176.600 0.015 0.000 1.013 98 E CA 0.350 56.757 56.400 0.012 0.000 0.866 98 E CB 0.712 30.413 29.700 0.002 0.000 0.832 98 E HN 0.054 nan 8.360 nan 0.000 0.500 99 V N -0.285 119.634 119.914 0.009 0.000 3.278 99 V HA -0.004 4.116 4.120 -0.000 0.000 0.215 99 V C 1.804 177.918 176.094 0.034 0.000 1.287 99 V CA 0.037 62.349 62.300 0.019 0.000 1.302 99 V CB -0.105 31.707 31.823 -0.019 0.000 1.228 99 V HN 0.086 nan 8.190 nan 0.000 0.523 100 I N 0.736 121.315 120.570 0.016 0.000 2.142 100 I HA -0.243 3.927 4.170 -0.000 0.000 0.240 100 I C 2.509 178.651 176.117 0.042 0.000 1.078 100 I CA 2.051 63.370 61.300 0.033 0.000 1.343 100 I CB -0.332 37.688 38.000 0.034 0.000 1.046 100 I HN 0.274 nan 8.210 nan 0.000 0.405 101 K N 1.065 121.486 120.400 0.035 0.000 1.991 101 K HA -0.158 4.161 4.320 -0.000 0.000 0.212 101 K C -0.571 176.047 176.600 0.031 0.000 1.049 101 K CA 1.782 58.087 56.287 0.030 0.000 0.932 101 K CB -0.938 31.578 32.500 0.027 0.000 0.717 101 K HN 0.185 nan 8.250 nan 0.000 0.441 102 P HA -0.093 nan 4.420 nan 0.000 0.220 102 P C 0.863 178.202 177.300 0.065 0.000 1.148 102 P CA 1.354 64.485 63.100 0.052 0.000 0.803 102 P CB -0.091 31.648 31.700 0.065 0.000 0.782 103 T N 0.513 115.113 114.554 0.078 0.000 2.708 103 T HA -0.084 4.266 4.350 -0.000 0.000 0.266 103 T C 1.966 176.702 174.700 0.059 0.000 1.037 103 T CA 1.247 63.410 62.100 0.106 0.000 1.146 103 T CB -0.737 68.206 68.868 0.124 0.000 0.865 103 T HN 0.099 nan 8.240 nan 0.000 0.435 104 I N 0.801 121.386 120.570 0.025 0.000 2.233 104 I HA -0.078 4.092 4.170 -0.000 0.000 0.243 104 I C 2.666 178.739 176.117 -0.073 0.000 1.093 104 I CA 1.272 62.556 61.300 -0.026 0.000 1.380 104 I CB -0.359 37.635 38.000 -0.011 0.000 1.067 104 I HN 0.228 nan 8.210 nan 0.000 0.413 105 E N 0.963 121.135 120.200 -0.047 0.000 2.107 105 E HA -0.119 4.230 4.350 -0.000 0.000 0.191 105 E C 2.337 178.879 176.600 -0.097 0.000 0.982 105 E CA 1.049 57.407 56.400 -0.069 0.000 0.809 105 E CB -0.295 29.386 29.700 -0.031 0.000 0.756 105 E HN 0.579 nan 8.360 nan 0.000 0.459 106 G N 1.641 110.405 108.800 -0.061 0.000 2.459 106 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.217 106 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.217 106 G C 1.594 176.328 174.900 -0.275 0.000 1.183 106 G CA 1.236 46.274 45.100 -0.103 0.000 0.776 106 G HN 0.163 nan 8.290 nan 0.000 0.552 107 M N 0.369 119.841 119.600 -0.214 0.000 2.073 107 M HA -0.016 4.464 4.480 -0.000 0.000 0.258 107 M C 2.406 178.446 176.300 -0.433 0.000 1.070 107 M CA 1.565 56.671 55.300 -0.323 0.000 1.103 107 M CB -0.476 31.951 32.600 -0.288 0.000 1.321 107 M HN 0.179 nan 8.290 nan 0.000 0.405 108 L N -0.690 120.298 121.223 -0.392 0.000 2.046 108 L HA -0.099 4.241 4.340 -0.000 0.000 0.208 108 L C 2.603 179.170 176.870 -0.505 0.000 1.077 108 L CA 1.259 55.785 54.840 -0.523 0.000 0.747 108 L CB -1.682 40.133 42.059 -0.407 0.000 0.896 108 L HN 0.606 nan 8.230 nan 0.000 0.432 109 G N 0.523 109.124 108.800 -0.332 0.000 2.476 109 G HA2 -0.281 3.678 3.960 -0.000 0.000 0.218 109 G HA3 -0.281 3.678 3.960 -0.000 0.000 0.218 109 G C 1.581 176.320 174.900 -0.269 0.000 1.164 109 G CA 0.979 45.935 45.100 -0.240 0.000 0.768 109 G HN 0.281 nan 8.290 nan 0.000 0.560 110 I N 0.450 120.784 120.570 -0.393 0.000 2.226 110 I HA -0.182 3.988 4.170 -0.000 0.000 0.245 110 I C 2.978 178.905 176.117 -0.317 0.000 1.100 110 I CA 1.073 62.123 61.300 -0.416 0.000 1.374 110 I CB -0.094 37.490 38.000 -0.694 0.000 1.057 110 I HN 0.190 nan 8.210 nan 0.000 0.413 111 M N -0.191 119.169 119.600 -0.399 0.000 2.117 111 M HA -0.245 4.235 4.480 -0.000 0.000 0.262 111 M C 2.371 178.536 176.300 -0.225 0.000 1.065 111 M CA 1.635 56.718 55.300 -0.361 0.000 1.114 111 M CB -0.480 31.767 32.600 -0.588 0.000 1.361 111 M HN 0.114 nan 8.290 nan 0.000 0.408 112 K N 0.425 120.643 120.400 -0.303 0.000 2.032 112 K HA -0.155 4.165 4.320 -0.000 0.000 0.209 112 K C 1.960 178.538 176.600 -0.036 0.000 1.048 112 K CA 2.006 58.238 56.287 -0.092 0.000 0.927 112 K CB 0.011 32.444 32.500 -0.111 0.000 0.712 112 K HN 0.197 nan 8.250 nan 0.000 0.441 113 S N 0.415 116.072 115.700 -0.072 0.000 2.368 113 S HA -0.178 4.292 4.470 -0.000 0.000 0.225 113 S C 2.202 176.781 174.600 -0.034 0.000 1.030 113 S CA 1.312 59.487 58.200 -0.042 0.000 0.999 113 S CB -0.497 62.679 63.200 -0.040 0.000 0.844 113 S HN 0.442 nan 8.310 nan 0.000 0.459 114 C N 1.786 121.056 119.300 -0.050 0.000 2.429 114 C HA 0.007 4.467 4.460 -0.000 0.000 0.277 114 C C 3.092 178.085 174.990 0.005 0.000 1.262 114 C CA 0.426 59.429 59.018 -0.026 0.000 1.733 114 C CB -1.582 26.138 27.740 -0.033 0.000 2.010 114 C HN 0.682 nan 8.230 nan 0.000 0.483 115 A N 0.611 123.446 122.820 0.025 0.000 1.892 115 A HA -0.065 4.255 4.320 -0.000 0.000 0.218 115 A C 2.339 179.937 177.584 0.023 0.000 1.188 115 A CA 2.332 54.394 52.037 0.041 0.000 0.631 115 A CB -0.992 18.058 19.000 0.084 0.000 0.822 115 A HN 0.618 nan 8.150 nan 0.000 0.447 116 A N -0.852 121.978 122.820 0.017 0.000 2.121 116 A HA 0.438 4.757 4.320 -0.000 0.000 0.218 116 A C 1.426 179.014 177.584 0.006 0.000 1.154 116 A CA 1.090 53.133 52.037 0.011 0.000 0.679 116 A CB -0.665 18.340 19.000 0.008 0.000 0.795 116 A HN 1.163 nan 8.150 nan 0.000 0.458 117 A N 0.447 123.268 122.820 0.002 0.000 2.478 117 A HA 0.482 4.802 4.320 -0.000 0.000 0.327 117 A C 0.823 178.413 177.584 0.010 0.000 1.431 117 A CA -0.618 51.420 52.037 0.001 0.000 1.014 117 A CB 0.153 19.147 19.000 -0.011 0.000 1.143 117 A HN 0.174 nan 8.150 nan 0.000 0.532 118 K N 1.170 121.577 120.400 0.012 0.000 2.442 118 K HA -0.100 4.219 4.320 -0.000 0.000 0.198 118 K C 1.671 178.284 176.600 0.021 0.000 1.044 118 K CA 1.828 58.125 56.287 0.016 0.000 0.948 118 K CB -0.582 31.926 32.500 0.013 0.000 0.762 118 K HN 0.825 nan 8.250 nan 0.000 0.472 119 T N -1.867 112.701 114.554 0.024 0.000 3.054 119 T HA 0.051 4.401 4.350 -0.000 0.000 0.259 119 T C 1.043 175.772 174.700 0.049 0.000 1.092 119 T CA -0.198 61.922 62.100 0.034 0.000 1.121 119 T CB -0.162 68.726 68.868 0.034 0.000 0.912 119 T HN -0.177 nan 8.240 nan 0.000 0.489 120 V N 4.346 124.286 119.914 0.043 0.000 2.403 120 V HA 0.172 4.292 4.120 -0.000 0.000 0.265 120 V C 1.797 177.930 176.094 0.066 0.000 1.034 120 V CA -0.316 62.020 62.300 0.060 0.000 1.036 120 V CB 0.116 31.961 31.823 0.035 0.000 1.032 120 V HN 0.576 nan 8.190 nan 0.000 0.478 121 R N 4.524 125.076 120.500 0.088 0.000 2.161 121 R HA 0.158 4.498 4.340 -0.000 0.000 0.213 121 R C 1.035 177.367 176.300 0.053 0.000 1.055 121 R CA 0.316 56.446 56.100 0.050 0.000 0.996 121 R CB 0.508 30.813 30.300 0.007 0.000 0.901 121 R HN 0.552 nan 8.270 nan 0.000 0.456 122 R N 0.362 120.930 120.500 0.114 0.000 2.566 122 R HA 0.305 4.645 4.340 -0.000 0.000 0.271 122 R C -2.061 174.309 176.300 0.117 0.000 1.071 122 R CA -0.853 55.316 56.100 0.114 0.000 0.915 122 R CB 1.695 32.030 30.300 0.059 0.000 1.228 122 R HN 0.124 nan 8.270 nan 0.000 0.449 123 L N 4.427 125.716 121.223 0.109 0.000 2.307 123 L HA 0.576 4.916 4.340 -0.000 0.000 0.284 123 L C -1.506 175.399 176.870 0.059 0.000 1.023 123 L CA -0.374 54.522 54.840 0.092 0.000 0.810 123 L CB 2.019 44.197 42.059 0.200 0.000 1.231 123 L HN 0.401 nan 8.230 nan 0.000 0.423 124 V N 6.087 125.977 119.914 -0.040 0.000 2.376 124 V HA 0.337 4.457 4.120 -0.000 0.000 0.287 124 V C -0.640 175.535 176.094 0.136 0.000 1.015 124 V CA -0.448 61.830 62.300 -0.037 0.000 0.834 124 V CB 0.978 32.772 31.823 -0.049 0.000 1.001 124 V HN 0.642 nan 8.190 nan 0.000 0.428 125 F N 4.049 123.935 119.950 -0.107 0.000 2.410 125 F HA 0.536 5.063 4.527 -0.000 0.000 0.349 125 F C 0.726 176.516 175.800 -0.016 0.000 1.117 125 F CA -0.350 57.656 58.000 0.010 0.000 1.104 125 F CB 1.366 40.422 39.000 0.093 0.000 1.122 125 F HN 0.462 nan 8.300 nan 0.000 0.483 126 T N 5.748 120.025 114.554 -0.461 0.000 2.739 126 T HA 0.189 4.539 4.350 -0.000 0.000 0.298 126 T C 0.484 174.591 174.700 -0.989 0.000 0.929 126 T CA -0.083 61.747 62.100 -0.450 0.000 1.014 126 T CB 0.756 69.581 68.868 -0.072 0.000 0.914 126 T HN 0.695 nan 8.240 nan 0.000 0.509 127 S N 2.493 117.748 115.700 -0.742 0.000 2.307 127 S HA 0.698 5.167 4.470 -0.000 0.000 0.252 127 S C 0.269 174.730 174.600 -0.231 0.000 1.204 127 S CA -0.535 57.334 58.200 -0.552 0.000 1.018 127 S CB 0.685 63.785 63.200 -0.168 0.000 1.077 127 S HN 0.702 nan 8.310 nan 0.000 0.454 128 S N -1.514 114.121 115.700 -0.109 0.000 2.535 128 S HA 0.577 5.047 4.470 -0.000 0.000 0.272 128 S C 0.270 174.817 174.600 -0.088 0.000 1.149 128 S CA 0.010 58.172 58.200 -0.063 0.000 0.888 128 S CB 0.937 64.112 63.200 -0.042 0.000 1.110 128 S HN 0.971 nan 8.310 nan 0.000 0.463 129 A N 2.958 125.691 122.820 -0.145 0.000 2.139 129 A HA 0.094 4.414 4.320 -0.000 0.000 0.221 129 A C 1.942 179.388 177.584 -0.230 0.000 1.159 129 A CA 2.026 53.929 52.037 -0.224 0.000 0.662 129 A CB -1.238 17.409 19.000 -0.589 0.000 0.796 129 A HN 1.317 nan 8.150 nan 0.000 0.463 130 G N -0.728 107.903 108.800 -0.281 0.000 2.559 130 G HA2 -0.071 3.889 3.960 -0.000 0.000 0.216 130 G HA3 -0.071 3.889 3.960 -0.000 0.000 0.216 130 G C 1.476 176.246 174.900 -0.216 0.000 1.126 130 G CA 1.595 46.380 45.100 -0.525 0.000 0.778 130 G HN 0.718 nan 8.290 nan 0.000 0.543 131 T N -2.526 111.977 114.554 -0.085 0.000 3.081 131 T HA 0.185 4.535 4.350 -0.000 0.000 0.255 131 T C 1.928 176.598 174.700 -0.049 0.000 1.113 131 T CA 0.893 63.011 62.100 0.030 0.000 1.082 131 T CB 0.376 69.290 68.868 0.078 0.000 0.939 131 T HN -0.003 nan 8.240 nan 0.000 0.506 132 V N 2.631 122.472 119.914 -0.122 0.000 2.599 132 V HA 0.186 4.306 4.120 -0.000 0.000 0.237 132 V C 1.908 177.854 176.094 -0.247 0.000 1.081 132 V CA 0.998 63.185 62.300 -0.187 0.000 1.107 132 V CB -0.116 31.626 31.823 -0.136 0.000 0.808 132 V HN 0.696 nan 8.190 nan 0.000 0.486 133 N N 0.208 118.698 118.700 -0.350 0.000 2.338 133 N HA 0.100 4.840 4.740 -0.000 0.000 0.251 133 N C -0.163 175.197 175.510 -0.250 0.000 1.199 133 N CA -0.168 52.524 53.050 -0.596 0.000 0.879 133 N CB 0.214 38.022 38.487 -1.132 0.000 1.159 133 N HN 0.286 nan 8.380 nan 0.000 0.514 134 I N 2.752 123.247 120.570 -0.124 0.000 2.243 134 I HA 0.173 4.342 4.170 -0.000 0.000 0.297 134 I C 0.331 176.573 176.117 0.207 0.000 1.161 134 I CA 0.178 61.499 61.300 0.035 0.000 1.298 134 I CB -0.602 37.401 38.000 0.005 0.000 1.475 134 I HN 0.357 nan 8.210 nan 0.000 0.561 135 Q N 3.295 123.157 119.800 0.104 0.000 2.534 135 Q HA 0.347 4.687 4.340 -0.000 0.000 0.290 135 Q C 0.061 175.724 176.000 -0.562 0.000 0.991 135 Q CA -0.737 54.953 55.803 -0.189 0.000 0.783 135 Q CB 1.956 30.655 28.738 -0.064 0.000 1.470 135 Q HN 0.377 nan 8.270 nan 0.000 0.406 136 E N 0.489 120.003 120.200 -1.143 0.000 2.058 136 E HA -0.203 4.146 4.350 -0.000 0.000 0.194 136 E C -0.158 176.296 176.600 -0.244 0.000 0.997 136 E CA 1.343 57.218 56.400 -0.874 0.000 0.801 136 E CB 0.100 29.373 29.700 -0.712 0.000 0.746 136 E HN 0.602 nan 8.360 nan 0.000 0.450 137 H N 0.358 119.297 119.070 -0.218 0.000 2.467 137 H HA 0.177 4.733 4.556 -0.000 0.000 0.326 137 H C -0.926 174.389 175.328 -0.022 0.000 1.094 137 H CA -0.828 55.164 56.048 -0.092 0.000 1.253 137 H CB 0.781 30.494 29.762 -0.081 0.000 1.439 137 H HN -0.075 nan 8.280 nan 0.000 0.479 138 Q N 4.938 124.434 119.800 -0.506 0.000 2.279 138 Q HA 0.189 4.529 4.340 -0.000 0.000 0.256 138 Q C -0.047 175.698 176.000 -0.426 0.000 0.937 138 Q CA -0.433 55.228 55.803 -0.238 0.000 0.933 138 Q CB 1.526 30.209 28.738 -0.091 0.000 1.189 138 Q HN 0.691 nan 8.270 nan 0.000 0.417 139 L N 4.236 125.313 121.223 -0.243 0.000 2.473 139 L HA 0.030 4.370 4.340 -0.000 0.000 0.268 139 L C -1.143 175.559 176.870 -0.280 0.000 1.215 139 L CA -1.337 53.288 54.840 -0.358 0.000 0.823 139 L CB -0.139 41.481 42.059 -0.731 0.000 1.099 139 L HN 0.388 nan 8.230 nan 0.000 0.483 140 P HA -0.038 nan 4.420 nan 0.000 0.217 140 P C -0.245 176.984 177.300 -0.117 0.000 1.151 140 P CA 0.833 63.865 63.100 -0.113 0.000 0.828 140 P CB 0.337 31.989 31.700 -0.080 0.000 0.788 141 V N -1.065 118.707 119.914 -0.236 0.000 2.686 141 V HA 0.322 4.442 4.120 -0.000 0.000 0.306 141 V C -1.000 174.839 176.094 -0.424 0.000 1.065 141 V CA -0.851 61.325 62.300 -0.207 0.000 0.894 141 V CB 1.921 33.665 31.823 -0.132 0.000 1.004 141 V HN -0.114 nan 8.190 nan 0.000 0.424 142 Y N 2.850 122.933 120.300 -0.362 0.000 2.446 142 Y HA 0.684 5.234 4.550 -0.000 0.000 0.338 142 Y C 0.185 175.819 175.900 -0.444 0.000 1.055 142 Y CA -0.460 57.328 58.100 -0.520 0.000 1.101 142 Y CB 1.917 39.775 38.460 -1.004 0.000 1.221 142 Y HN 0.877 nan 8.280 nan 0.000 0.460 143 D N -0.754 119.534 120.400 -0.187 0.000 2.758 143 D HA 0.241 4.880 4.640 -0.000 0.000 0.279 143 D C -0.031 176.168 176.300 -0.168 0.000 1.111 143 D CA -0.692 53.216 54.000 -0.153 0.000 1.109 143 D CB 0.528 41.258 40.800 -0.117 0.000 1.428 143 D HN 0.366 nan 8.370 nan 0.000 0.586 144 E N -0.788 119.318 120.200 -0.158 0.000 2.418 144 E HA -0.022 4.328 4.350 -0.000 0.000 0.197 144 E C 1.586 178.049 176.600 -0.228 0.000 1.026 144 E CA 1.070 57.345 56.400 -0.207 0.000 0.862 144 E CB -0.145 29.430 29.700 -0.210 0.000 0.799 144 E HN 0.456 nan 8.360 nan 0.000 0.518 145 S N -0.875 114.736 115.700 -0.149 0.000 2.522 145 S HA -0.012 4.458 4.470 -0.000 0.000 0.227 145 S C 0.846 175.423 174.600 -0.038 0.000 0.986 145 S CA -0.283 57.876 58.200 -0.068 0.000 0.929 145 S CB -0.290 62.888 63.200 -0.038 0.000 0.769 145 S HN 0.134 nan 8.310 nan 0.000 0.529 146 C N 1.885 121.103 119.300 -0.138 0.000 2.452 146 C HA 0.649 5.108 4.460 -0.000 0.000 0.379 146 C C -0.320 174.516 174.990 -0.257 0.000 1.275 146 C CA -1.124 57.860 59.018 -0.057 0.000 2.056 146 C CB -1.098 26.682 27.740 0.066 0.000 2.506 146 C HN 0.657 nan 8.230 nan 0.000 0.560 147 W N 1.149 122.476 121.300 0.046 0.000 2.781 147 W HA 0.503 5.163 4.660 0.000 0.000 0.345 147 W C 0.216 176.766 176.519 0.052 0.000 1.085 147 W CA -0.303 57.072 57.345 0.050 0.000 1.198 147 W CB 1.096 30.588 29.460 0.053 0.000 1.423 147 W HN 0.555 nan 8.180 nan 0.000 0.532 148 S N 1.194 117.076 115.700 0.302 0.000 2.593 148 S HA 0.009 4.479 4.470 -0.000 0.000 0.269 148 S C -0.517 174.223 174.600 0.234 0.000 1.334 148 S CA -0.290 58.032 58.200 0.204 0.000 1.015 148 S CB 0.438 63.729 63.200 0.151 0.000 0.912 148 S HN 0.367 nan 8.310 nan 0.000 0.541 149 D N 1.909 122.438 120.400 0.216 0.000 2.428 149 D HA 0.166 4.806 4.640 -0.000 0.000 0.221 149 D C 0.907 177.351 176.300 0.239 0.000 1.123 149 D CA -0.360 53.768 54.000 0.214 0.000 0.869 149 D CB 0.425 41.343 40.800 0.198 0.000 1.032 149 D HN 0.255 nan 8.370 nan 0.000 0.506 150 M N 2.812 122.523 119.600 0.185 0.000 2.117 150 M HA -0.118 4.362 4.480 -0.000 0.000 0.262 150 M C 2.161 178.541 176.300 0.133 0.000 1.065 150 M CA 1.487 56.885 55.300 0.164 0.000 1.114 150 M CB -1.348 31.333 32.600 0.134 0.000 1.361 150 M HN 0.595 nan 8.290 nan 0.000 0.408 151 E N 0.258 120.532 120.200 0.125 0.000 2.058 151 E HA -0.238 4.112 4.350 -0.000 0.000 0.194 151 E C 1.823 178.488 176.600 0.108 0.000 0.997 151 E CA 1.727 58.183 56.400 0.094 0.000 0.801 151 E CB -1.397 28.357 29.700 0.091 0.000 0.746 151 E HN 0.529 nan 8.360 nan 0.000 0.450 152 F N 0.104 120.070 119.950 0.027 0.000 2.134 152 F HA -0.111 4.416 4.527 -0.000 0.000 0.299 152 F C 2.582 178.392 175.800 0.017 0.000 1.097 152 F CA 1.398 59.410 58.000 0.020 0.000 1.264 152 F CB -0.807 38.217 39.000 0.040 0.000 1.001 152 F HN 0.359 nan 8.300 nan 0.000 0.479 153 C N 1.712 120.960 119.300 -0.087 0.000 2.429 153 C HA -0.128 4.332 4.460 -0.000 0.000 0.277 153 C C 2.976 177.845 174.990 -0.201 0.000 1.262 153 C CA 1.339 60.280 59.018 -0.128 0.000 1.733 153 C CB -1.294 26.544 27.740 0.164 0.000 2.010 153 C HN 0.523 nan 8.230 nan 0.000 0.483 154 R N 0.258 120.659 120.500 -0.165 0.000 2.148 154 R HA -0.004 4.336 4.340 -0.000 0.000 0.223 154 R C 2.321 178.324 176.300 -0.496 0.000 1.088 154 R CA 1.368 57.253 56.100 -0.359 0.000 0.985 154 R CB -0.308 29.899 30.300 -0.156 0.000 0.880 154 R HN 0.628 nan 8.270 nan 0.000 0.451 155 A N 1.071 123.687 122.820 -0.340 0.000 1.878 155 A HA -0.101 4.219 4.320 -0.000 0.000 0.213 155 A C 1.999 179.374 177.584 -0.348 0.000 1.192 155 A CA 0.963 52.828 52.037 -0.286 0.000 0.619 155 A CB -0.157 18.758 19.000 -0.141 0.000 0.837 155 A HN 0.017 nan 8.150 nan 0.000 0.446 156 K N 0.075 120.197 120.400 -0.463 0.000 2.097 156 K HA -0.097 4.223 4.320 -0.000 0.000 0.206 156 K C 0.196 176.575 176.600 -0.368 0.000 1.049 156 K CA 1.245 57.270 56.287 -0.437 0.000 0.933 156 K CB -0.365 31.688 32.500 -0.745 0.000 0.717 156 K HN 0.407 nan 8.250 nan 0.000 0.442 157 K N 0.987 121.084 120.400 -0.504 0.000 3.148 157 K HA -0.176 4.144 4.320 -0.000 0.000 0.267 157 K C 0.171 176.698 176.600 -0.123 0.000 0.996 157 K CA 0.714 56.643 56.287 -0.595 0.000 0.737 157 K CB -1.697 30.371 32.500 -0.721 0.000 1.308 157 K HN 0.409 nan 8.250 nan 0.000 0.470 158 M N -1.403 118.175 119.600 -0.036 0.000 2.184 158 M HA 0.073 4.553 4.480 -0.000 0.000 0.296 158 M C 0.321 176.665 176.300 0.074 0.000 1.165 158 M CA 0.769 56.093 55.300 0.040 0.000 1.175 158 M CB -0.493 32.154 32.600 0.078 0.000 1.392 158 M HN 0.042 nan 8.290 nan 0.000 0.457 159 T N 2.082 116.622 114.554 -0.024 0.000 2.866 159 T HA 0.328 4.678 4.350 -0.000 0.000 0.293 159 T C 1.065 175.491 174.700 -0.456 0.000 1.005 159 T CA 1.369 63.355 62.100 -0.190 0.000 1.162 159 T CB -0.147 68.581 68.868 -0.234 0.000 0.968 159 T HN 1.288 nan 8.240 nan 0.000 0.530 160 A N 3.069 125.386 122.820 -0.839 0.000 3.080 160 A HA -0.135 4.185 4.320 -0.000 0.000 0.254 160 A C 1.544 178.381 177.584 -1.245 0.000 1.277 160 A CA 1.310 52.406 52.037 -1.569 0.000 1.065 160 A CB -2.690 15.032 19.000 -2.131 0.000 1.160 160 A HN 1.078 nan 8.150 nan 0.000 0.886 161 W N 0.399 121.327 121.300 -0.621 0.000 2.321 161 W HA -0.329 4.330 4.660 -0.000 0.000 0.306 161 W C 2.041 178.433 176.519 -0.211 0.000 1.217 161 W CA 2.209 59.375 57.345 -0.299 0.000 1.257 161 W CB -1.446 27.923 29.460 -0.151 0.000 1.145 161 W HN 0.815 nan 8.180 nan 0.000 0.509 162 M N -0.465 118.397 119.600 -1.229 0.000 2.159 162 M HA -0.182 4.298 4.480 -0.000 0.000 0.263 162 M C 2.437 178.502 176.300 -0.392 0.000 1.063 162 M CA 1.990 56.635 55.300 -1.091 0.000 1.110 162 M CB -1.735 30.079 32.600 -1.310 0.000 1.374 162 M HN -0.022 nan 8.290 nan 0.000 0.411 163 Y N 1.673 121.668 120.300 -0.508 0.000 2.114 163 Y HA -0.203 4.347 4.550 -0.000 0.000 0.284 163 Y C 1.833 177.682 175.900 -0.084 0.000 1.143 163 Y CA 1.539 59.473 58.100 -0.277 0.000 1.135 163 Y CB -0.729 37.525 38.460 -0.343 0.000 0.980 163 Y HN 0.134 nan 8.280 nan 0.000 0.499 164 F N -0.486 119.308 119.950 -0.260 0.000 2.095 164 F HA -0.215 4.312 4.527 -0.000 0.000 0.298 164 F C 2.611 178.362 175.800 -0.082 0.000 1.104 164 F CA 1.303 59.168 58.000 -0.225 0.000 1.232 164 F CB -1.615 37.344 39.000 -0.067 0.000 0.987 164 F HN -0.071 nan 8.300 nan 0.000 0.475 165 V N 0.184 120.207 119.914 0.181 0.000 2.332 165 V HA -0.297 3.823 4.120 -0.000 0.000 0.248 165 V C 2.616 178.777 176.094 0.111 0.000 1.055 165 V CA 2.124 64.528 62.300 0.174 0.000 1.038 165 V CB -1.134 30.823 31.823 0.224 0.000 0.651 165 V HN 0.541 nan 8.190 nan 0.000 0.450 166 S N -0.298 115.431 115.700 0.047 0.000 2.368 166 S HA -0.219 4.251 4.470 -0.000 0.000 0.225 166 S C 2.022 176.677 174.600 0.091 0.000 1.030 166 S CA 1.157 59.393 58.200 0.060 0.000 0.999 166 S CB -0.303 62.928 63.200 0.053 0.000 0.844 166 S HN 0.481 nan 8.310 nan 0.000 0.459 167 K N 0.990 121.415 120.400 0.041 0.000 2.103 167 K HA 0.046 4.366 4.320 -0.000 0.000 0.204 167 K C 2.379 179.121 176.600 0.238 0.000 1.052 167 K CA 1.590 57.948 56.287 0.118 0.000 0.945 167 K CB -1.293 31.169 32.500 -0.064 0.000 0.722 167 K HN 0.526 nan 8.250 nan 0.000 0.443 168 T N 2.530 117.215 114.554 0.219 0.000 2.701 168 T HA -0.029 4.321 4.350 -0.000 0.000 0.263 168 T C 2.097 176.971 174.700 0.291 0.000 1.040 168 T CA 0.942 63.242 62.100 0.333 0.000 1.147 168 T CB -0.225 68.825 68.868 0.303 0.000 0.865 168 T HN 0.075 nan 8.240 nan 0.000 0.426 169 L N 0.887 122.222 121.223 0.186 0.000 2.083 169 L HA -0.067 4.273 4.340 -0.000 0.000 0.209 169 L C 3.101 180.034 176.870 0.105 0.000 1.083 169 L CA 1.181 56.093 54.840 0.121 0.000 0.752 169 L CB -0.798 41.316 42.059 0.091 0.000 0.899 169 L HN 0.249 nan 8.230 nan 0.000 0.433 170 A N -0.102 122.790 122.820 0.120 0.000 1.902 170 A HA -0.255 4.064 4.320 -0.000 0.000 0.217 170 A C 2.299 179.905 177.584 0.037 0.000 1.181 170 A CA 1.882 53.947 52.037 0.047 0.000 0.623 170 A CB -0.493 18.548 19.000 0.070 0.000 0.818 170 A HN 0.462 nan 8.150 nan 0.000 0.443 171 E N -0.530 119.835 120.200 0.274 0.000 2.072 171 E HA -0.224 4.126 4.350 -0.000 0.000 0.191 171 E C 2.203 179.074 176.600 0.452 0.000 0.985 171 E CA 1.185 57.852 56.400 0.446 0.000 0.801 171 E CB -0.123 30.056 29.700 0.799 0.000 0.750 171 E HN 0.759 nan 8.360 nan 0.000 0.452 172 Q N -0.070 119.927 119.800 0.328 0.000 2.050 172 Q HA -0.150 4.189 4.340 -0.000 0.000 0.202 172 Q C 2.192 178.254 176.000 0.104 0.000 0.980 172 Q CA 1.438 57.310 55.803 0.115 0.000 0.840 172 Q CB -0.159 28.497 28.738 -0.135 0.000 0.898 172 Q HN 0.306 nan 8.270 nan 0.000 0.424 173 A N 1.026 123.871 122.820 0.043 0.000 1.908 173 A HA -0.173 4.147 4.320 -0.000 0.000 0.218 173 A C 2.270 179.823 177.584 -0.052 0.000 1.181 173 A CA 1.694 53.727 52.037 -0.007 0.000 0.627 173 A CB -0.816 18.158 19.000 -0.043 0.000 0.818 173 A HN 0.417 nan 8.150 nan 0.000 0.445 174 A N -1.348 121.380 122.820 -0.153 0.000 1.898 174 A HA -0.135 4.185 4.320 -0.000 0.000 0.216 174 A C 2.003 179.357 177.584 -0.384 0.000 1.181 174 A CA 1.299 53.078 52.037 -0.430 0.000 0.620 174 A CB -0.941 17.662 19.000 -0.662 0.000 0.819 174 A HN 0.748 nan 8.150 nan 0.000 0.442 175 W N 0.340 121.685 121.300 0.074 0.000 2.358 175 W HA -0.175 4.484 4.660 -0.000 0.000 0.303 175 W C 2.720 179.273 176.519 0.056 0.000 1.208 175 W CA 1.571 59.011 57.345 0.157 0.000 1.274 175 W CB -0.104 29.499 29.460 0.239 0.000 1.138 175 W HN 0.138 nan 8.180 nan 0.000 0.515 176 K N -0.464 120.075 120.400 0.230 0.000 2.009 176 K HA -0.266 4.054 4.320 -0.000 0.000 0.210 176 K C 1.519 178.163 176.600 0.074 0.000 1.049 176 K CA 1.776 58.135 56.287 0.121 0.000 0.929 176 K CB -1.526 31.017 32.500 0.073 0.000 0.714 176 K HN 0.426 nan 8.250 nan 0.000 0.440 177 Y N 0.820 121.071 120.300 -0.082 0.000 2.165 177 Y HA -0.226 4.324 4.550 -0.000 0.000 0.286 177 Y C 2.372 178.195 175.900 -0.128 0.000 1.155 177 Y CA 1.469 59.492 58.100 -0.129 0.000 1.164 177 Y CB -0.566 37.769 38.460 -0.208 0.000 0.978 177 Y HN 0.200 nan 8.280 nan 0.000 0.513 178 A N 0.237 123.049 122.820 -0.013 0.000 1.898 178 A HA -0.158 4.162 4.320 -0.000 0.000 0.216 178 A C 2.308 179.913 177.584 0.036 0.000 1.181 178 A CA 2.480 54.501 52.037 -0.027 0.000 0.620 178 A CB -1.252 17.712 19.000 -0.059 0.000 0.819 178 A HN 0.444 nan 8.150 nan 0.000 0.442 179 K N -0.382 120.078 120.400 0.100 0.000 2.057 179 K HA -0.089 4.231 4.320 -0.000 0.000 0.206 179 K C 1.947 178.536 176.600 -0.018 0.000 1.050 179 K CA 1.892 58.227 56.287 0.079 0.000 0.935 179 K CB -1.133 31.434 32.500 0.113 0.000 0.715 179 K HN 0.469 nan 8.250 nan 0.000 0.439 180 E N 0.887 121.037 120.200 -0.085 0.000 2.058 180 E HA -0.100 4.250 4.350 -0.000 0.000 0.194 180 E C 1.387 177.867 176.600 -0.200 0.000 0.997 180 E CA 1.379 57.688 56.400 -0.152 0.000 0.801 180 E CB -0.225 29.348 29.700 -0.212 0.000 0.746 180 E HN 0.756 nan 8.360 nan 0.000 0.450 181 N N 0.231 118.753 118.700 -0.296 0.000 2.238 181 N HA 0.091 4.831 4.740 -0.000 0.000 0.222 181 N C -0.499 174.932 175.510 -0.132 0.000 1.133 181 N CA -0.015 52.868 53.050 -0.279 0.000 0.854 181 N CB 0.422 38.598 38.487 -0.517 0.000 1.041 181 N HN 0.252 nan 8.380 nan 0.000 0.510 182 N N 1.313 119.971 118.700 -0.070 0.000 2.714 182 N HA -0.176 4.564 4.740 -0.000 0.000 0.253 182 N C -0.626 174.896 175.510 0.020 0.000 1.024 182 N CA 0.726 53.772 53.050 -0.005 0.000 0.726 182 N CB -1.205 37.278 38.487 -0.008 0.000 0.908 182 N HN 0.441 nan 8.380 nan 0.000 0.542 183 I N 0.316 120.907 120.570 0.036 0.000 2.365 183 I HA 0.085 4.255 4.170 -0.000 0.000 0.291 183 I C 0.828 177.030 176.117 0.140 0.000 1.004 183 I CA -0.565 60.776 61.300 0.069 0.000 1.311 183 I CB 1.129 39.155 38.000 0.045 0.000 1.401 183 I HN -0.074 nan 8.210 nan 0.000 0.491 184 D N 6.889 127.369 120.400 0.133 0.000 2.348 184 D HA 0.088 4.728 4.640 -0.000 0.000 0.259 184 D C -1.214 175.222 176.300 0.226 0.000 1.296 184 D CA 0.288 54.384 54.000 0.160 0.000 0.931 184 D CB 0.059 40.916 40.800 0.095 0.000 1.067 184 D HN 0.195 nan 8.370 nan 0.000 0.503 185 F N 5.450 125.440 119.950 0.067 0.000 2.518 185 F HA 0.445 4.972 4.527 -0.000 0.000 0.323 185 F C -1.402 174.441 175.800 0.072 0.000 1.129 185 F CA -1.187 56.800 58.000 -0.022 0.000 0.920 185 F CB 0.909 39.798 39.000 -0.185 0.000 1.160 185 F HN 0.066 nan 8.300 nan 0.000 0.440 186 I N 4.340 124.632 120.570 -0.462 0.000 2.545 186 I HA 0.378 4.547 4.170 -0.000 0.000 0.292 186 I C -0.241 175.581 176.117 -0.492 0.000 1.040 186 I CA -0.511 60.658 61.300 -0.218 0.000 1.068 186 I CB 2.001 39.991 38.000 -0.015 0.000 1.251 186 I HN 0.676 nan 8.210 nan 0.000 0.424 187 T N 4.224 118.697 114.554 -0.135 0.000 2.856 187 T HA 0.830 5.180 4.350 -0.000 0.000 0.283 187 T C -0.432 174.290 174.700 0.037 0.000 1.008 187 T CA -0.609 61.454 62.100 -0.061 0.000 0.997 187 T CB 1.675 70.641 68.868 0.163 0.000 0.992 187 T HN 0.297 nan 8.240 nan 0.000 0.454 188 I N 2.685 123.196 120.570 -0.098 0.000 2.404 188 I HA 0.447 4.617 4.170 -0.000 0.000 0.293 188 I C -0.416 175.646 176.117 -0.093 0.000 0.992 188 I CA -1.136 60.100 61.300 -0.106 0.000 1.149 188 I CB 1.834 39.636 38.000 -0.329 0.000 1.315 188 I HN 0.599 nan 8.210 nan 0.000 0.446 189 I N 8.077 128.635 120.570 -0.021 0.000 2.412 189 I HA 0.310 4.480 4.170 -0.000 0.000 0.279 189 I C -2.401 173.707 176.117 -0.015 0.000 1.063 189 I CA -1.759 59.526 61.300 -0.024 0.000 1.193 189 I CB 0.785 38.792 38.000 0.012 0.000 1.370 189 I HN 0.233 nan 8.210 nan 0.000 0.479 190 P HA 0.252 nan 4.420 nan 0.000 0.282 190 P C 0.285 177.506 177.300 -0.133 0.000 1.249 190 P CA -0.329 62.755 63.100 -0.028 0.000 0.806 190 P CB 0.975 32.688 31.700 0.021 0.000 0.984 191 T N 0.427 114.864 114.554 -0.194 0.000 4.022 191 T HA 0.248 4.597 4.350 -0.000 0.000 0.347 191 T C 0.286 174.882 174.700 -0.173 0.000 1.227 191 T CA -0.398 61.493 62.100 -0.348 0.000 0.898 191 T CB -0.389 68.177 68.868 -0.502 0.000 2.033 191 T HN 0.214 nan 8.240 nan 0.000 0.525 192 L N 1.821 122.930 121.223 -0.191 0.000 2.315 192 L HA 0.471 4.811 4.340 -0.000 0.000 0.283 192 L C -0.734 176.169 176.870 0.055 0.000 1.089 192 L CA -0.385 54.426 54.840 -0.048 0.000 0.833 192 L CB 0.343 42.366 42.059 -0.060 0.000 1.170 192 L HN 0.462 nan 8.230 nan 0.000 0.442 193 V N 6.238 126.196 119.914 0.073 0.000 2.461 193 V HA 0.466 4.586 4.120 -0.000 0.000 0.275 193 V C -0.081 176.068 176.094 0.092 0.000 1.047 193 V CA -0.429 61.927 62.300 0.093 0.000 0.955 193 V CB 1.227 33.117 31.823 0.113 0.000 0.988 193 V HN 0.544 nan 8.190 nan 0.000 0.471 194 V N 3.590 123.463 119.914 -0.069 0.000 2.808 194 V HA 1.031 5.151 4.120 -0.000 0.000 0.308 194 V C 0.330 176.170 176.094 -0.425 0.000 1.099 194 V CA 0.218 62.354 62.300 -0.275 0.000 0.920 194 V CB 1.546 32.996 31.823 -0.622 0.000 1.014 194 V HN 1.191 nan 8.190 nan 0.000 0.425 195 G N 4.282 112.871 108.800 -0.350 0.000 2.317 195 G HA2 0.484 4.444 3.960 -0.000 0.000 0.293 195 G HA3 0.484 4.444 3.960 -0.000 0.000 0.293 195 G C -3.504 171.282 174.900 -0.190 0.000 1.287 195 G CA -0.544 44.217 45.100 -0.566 0.000 0.850 195 G HN 0.551 nan 8.290 nan 0.000 0.515 196 P HA 0.593 nan 4.420 nan 0.000 0.274 196 P C -1.077 176.204 177.300 -0.031 0.000 1.246 196 P CA -0.046 62.980 63.100 -0.123 0.000 0.795 196 P CB 0.627 32.265 31.700 -0.102 0.000 1.006 197 F N -1.624 118.343 119.950 0.029 0.000 2.662 197 F HA 0.526 5.053 4.527 -0.000 0.000 0.312 197 F C 0.888 176.841 175.800 0.255 0.000 1.113 197 F CA -1.103 57.011 58.000 0.190 0.000 0.951 197 F CB 0.234 39.413 39.000 0.299 0.000 1.344 197 F HN 0.209 nan 8.300 nan 0.000 0.462 198 I N -0.495 120.347 120.570 0.453 0.000 3.854 198 I HA 0.230 4.400 4.170 -0.000 0.000 0.312 198 I C 0.553 176.667 176.117 -0.005 0.000 1.273 198 I CA -0.186 61.229 61.300 0.190 0.000 1.298 198 I CB 0.023 38.128 38.000 0.175 0.000 1.071 198 I HN 0.605 nan 8.210 nan 0.000 0.428 199 M N 1.424 121.019 119.600 -0.009 0.000 2.157 199 M HA 0.277 4.757 4.480 -0.000 0.000 0.304 199 M C 1.186 177.475 176.300 -0.018 0.000 1.171 199 M CA 0.355 55.416 55.300 -0.399 0.000 1.157 199 M CB 0.381 32.847 32.600 -0.222 0.000 1.403 199 M HN 0.123 nan 8.290 nan 0.000 0.473 200 S N -1.323 114.341 115.700 -0.060 0.000 2.524 200 S HA 0.175 4.645 4.470 -0.000 0.000 0.215 200 S C 0.502 175.142 174.600 0.067 0.000 0.986 200 S CA -0.048 58.179 58.200 0.045 0.000 0.911 200 S CB -0.354 62.872 63.200 0.044 0.000 0.805 200 S HN 0.851 nan 8.310 nan 0.000 0.501 201 S N 0.921 116.639 115.700 0.030 0.000 2.747 201 S HA 0.717 5.186 4.470 -0.000 0.000 0.300 201 S C -0.371 174.164 174.600 -0.109 0.000 1.121 201 S CA -0.875 57.311 58.200 -0.023 0.000 0.995 201 S CB 0.705 63.875 63.200 -0.049 0.000 1.113 201 S HN 0.220 nan 8.310 nan 0.000 0.547 202 M N 2.233 121.732 119.600 -0.168 0.000 2.307 202 M HA 0.347 4.827 4.480 -0.000 0.000 0.346 202 M C -2.605 173.415 176.300 -0.467 0.000 1.552 202 M CA -1.879 53.234 55.300 -0.312 0.000 1.116 202 M CB -0.223 32.235 32.600 -0.237 0.000 1.889 202 M HN 0.368 nan 8.290 nan 0.000 0.460 203 P HA 0.133 nan 4.420 nan 0.000 0.267 203 P C -2.303 174.609 177.300 -0.646 0.000 1.205 203 P CA -0.911 61.670 63.100 -0.866 0.000 0.765 203 P CB 0.123 30.787 31.700 -1.726 0.000 0.828 204 P HA -0.235 nan 4.420 nan 0.000 0.216 204 P C 1.461 178.564 177.300 -0.328 0.000 1.150 204 P CA 1.814 64.679 63.100 -0.391 0.000 0.843 204 P CB -0.193 31.280 31.700 -0.378 0.000 0.787 205 S N -1.339 114.157 115.700 -0.340 0.000 2.453 205 S HA -0.036 4.434 4.470 -0.000 0.000 0.231 205 S C 1.821 176.267 174.600 -0.257 0.000 1.005 205 S CA 0.737 58.813 58.200 -0.208 0.000 0.949 205 S CB -1.364 61.772 63.200 -0.107 0.000 0.774 205 S HN 0.087 nan 8.310 nan 0.000 0.510 206 L N 0.507 121.460 121.223 -0.449 0.000 2.395 206 L HA 0.173 4.512 4.340 -0.000 0.000 0.218 206 L C 2.283 178.985 176.870 -0.279 0.000 1.130 206 L CA 0.577 55.188 54.840 -0.381 0.000 0.826 206 L CB -0.588 41.163 42.059 -0.513 0.000 0.941 206 L HN 0.321 nan 8.230 nan 0.000 0.451 207 I N -0.116 120.260 120.570 -0.323 0.000 2.226 207 I HA -0.266 3.903 4.170 -0.000 0.000 0.245 207 I C 2.455 178.348 176.117 -0.374 0.000 1.100 207 I CA 1.507 62.587 61.300 -0.367 0.000 1.374 207 I CB -0.354 37.372 38.000 -0.457 0.000 1.057 207 I HN 0.245 nan 8.210 nan 0.000 0.413 208 T N 0.587 115.015 114.554 -0.210 0.000 2.732 208 T HA -0.057 4.293 4.350 -0.000 0.000 0.261 208 T C 2.073 176.851 174.700 0.131 0.000 1.040 208 T CA 1.299 63.437 62.100 0.063 0.000 1.145 208 T CB -0.336 68.691 68.868 0.265 0.000 0.866 208 T HN 0.435 nan 8.240 nan 0.000 0.427 209 A N 1.018 123.901 122.820 0.105 0.000 1.972 209 A HA 0.090 4.410 4.320 -0.000 0.000 0.219 209 A C 1.960 179.722 177.584 0.297 0.000 1.169 209 A CA 1.115 53.305 52.037 0.255 0.000 0.635 209 A CB -0.642 18.397 19.000 0.065 0.000 0.810 209 A HN 0.507 nan 8.150 nan 0.000 0.446 210 L N 0.316 121.604 121.223 0.110 0.000 2.700 210 L HA 0.043 4.383 4.340 -0.000 0.000 0.234 210 L C 2.178 179.083 176.870 0.059 0.000 1.156 210 L CA 0.558 55.442 54.840 0.073 0.000 0.946 210 L CB 0.081 42.111 42.059 -0.047 0.000 1.216 210 L HN 0.472 nan 8.230 nan 0.000 0.493 211 S N 0.107 115.880 115.700 0.122 0.000 2.399 211 S HA -0.040 4.430 4.470 -0.000 0.000 0.231 211 S C -0.635 174.179 174.600 0.357 0.000 1.022 211 S CA 0.579 58.896 58.200 0.194 0.000 0.983 211 S CB -1.456 61.911 63.200 0.279 0.000 0.803 211 S HN 0.257 nan 8.310 nan 0.000 0.480 212 P HA 0.088 nan 4.420 nan 0.000 0.225 212 P C 1.166 178.588 177.300 0.204 0.000 1.148 212 P CA 0.738 64.019 63.100 0.302 0.000 0.779 212 P CB -0.181 31.624 31.700 0.175 0.000 0.780 213 I N -0.533 120.094 120.570 0.095 0.000 2.429 213 I HA -0.098 4.072 4.170 -0.000 0.000 0.247 213 I C 2.227 178.388 176.117 0.074 0.000 1.099 213 I CA 1.818 63.111 61.300 -0.012 0.000 1.422 213 I CB -0.947 36.852 38.000 -0.335 0.000 1.112 213 I HN 0.018 nan 8.210 nan 0.000 0.430 214 T N -1.862 112.711 114.554 0.033 0.000 3.088 214 T HA 0.163 4.513 4.350 -0.000 0.000 0.259 214 T C 1.601 176.318 174.700 0.029 0.000 1.122 214 T CA 0.552 62.664 62.100 0.021 0.000 1.095 214 T CB 0.146 68.994 68.868 -0.033 0.000 0.930 214 T HN 0.516 nan 8.240 nan 0.000 0.508 215 G N 1.789 110.651 108.800 0.103 0.000 2.147 215 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.244 215 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.244 215 G C 0.009 174.901 174.900 -0.012 0.000 1.005 215 G CA -0.003 45.163 45.100 0.111 0.000 0.713 215 G HN 0.680 nan 8.290 nan 0.000 0.515 216 N N 1.070 119.744 118.700 -0.043 0.000 2.605 216 N HA 0.241 4.980 4.740 -0.000 0.000 0.258 216 N C 1.515 176.814 175.510 -0.352 0.000 1.156 216 N CA 0.191 53.170 53.050 -0.119 0.000 1.008 216 N CB 0.073 38.515 38.487 -0.074 0.000 1.354 216 N HN 0.625 nan 8.380 nan 0.000 0.509 217 E N 1.371 121.253 120.200 -0.530 0.000 2.153 217 E HA -0.156 4.193 4.350 -0.000 0.000 0.194 217 E C 1.466 177.774 176.600 -0.485 0.000 0.988 217 E CA 1.018 56.824 56.400 -0.989 0.000 0.811 217 E CB 0.041 29.468 29.700 -0.455 0.000 0.746 217 E HN 0.653 nan 8.360 nan 0.000 0.466 218 A N 1.209 123.920 122.820 -0.182 0.000 2.076 218 A HA -0.203 4.117 4.320 -0.000 0.000 0.220 218 A C 1.610 179.139 177.584 -0.091 0.000 1.160 218 A CA 1.258 53.247 52.037 -0.080 0.000 0.653 218 A CB -0.574 18.407 19.000 -0.033 0.000 0.801 218 A HN 0.319 nan 8.150 nan 0.000 0.455 219 H N -2.874 116.160 119.070 -0.060 0.000 2.575 219 H HA 0.048 4.604 4.556 -0.000 0.000 0.267 219 H C 1.007 176.445 175.328 0.182 0.000 0.966 219 H CA 0.319 56.408 56.048 0.069 0.000 1.165 219 H CB 0.180 29.989 29.762 0.079 0.000 1.433 219 H HN 0.571 nan 8.280 nan 0.000 0.544 220 Y N 1.602 121.988 120.300 0.143 0.000 2.333 220 Y HA -0.197 4.353 4.550 0.000 0.000 0.290 220 Y C 2.828 178.753 175.900 0.041 0.000 1.144 220 Y CA 0.959 59.104 58.100 0.075 0.000 1.228 220 Y CB -0.642 37.863 38.460 0.074 0.000 0.985 220 Y HN 0.227 nan 8.280 nan 0.000 0.542 221 S N -0.413 115.407 115.700 0.200 0.000 2.442 221 S HA -0.139 4.331 4.470 -0.000 0.000 0.236 221 S C 1.869 176.532 174.600 0.105 0.000 1.007 221 S CA 1.181 59.459 58.200 0.129 0.000 0.965 221 S CB -0.891 62.370 63.200 0.102 0.000 0.773 221 S HN 0.475 nan 8.310 nan 0.000 0.504 222 I N 1.547 122.190 120.570 0.122 0.000 2.480 222 I HA 0.058 4.228 4.170 -0.000 0.000 0.251 222 I C 2.146 178.285 176.117 0.037 0.000 1.124 222 I CA 1.007 62.365 61.300 0.097 0.000 1.444 222 I CB -0.245 37.851 38.000 0.160 0.000 1.098 222 I HN 0.398 nan 8.210 nan 0.000 0.428 223 I N -2.151 118.466 120.570 0.078 0.000 3.956 223 I HA 0.156 4.326 4.170 -0.000 0.000 0.333 223 I C 2.339 178.451 176.117 -0.009 0.000 1.302 223 I CA 0.122 61.450 61.300 0.048 0.000 1.122 223 I CB -0.310 37.791 38.000 0.168 0.000 1.013 223 I HN 0.014 nan 8.210 nan 0.000 0.405 224 R N 2.073 122.562 120.500 -0.018 0.000 2.112 224 R HA -0.142 4.198 4.340 -0.000 0.000 0.242 224 R C 0.507 176.785 176.300 -0.037 0.000 1.137 224 R CA 1.895 57.964 56.100 -0.052 0.000 0.944 224 R CB -0.030 30.272 30.300 0.003 0.000 0.857 224 R HN 0.538 nan 8.270 nan 0.000 0.435 225 Q N -0.204 119.585 119.800 -0.018 0.000 2.523 225 Q HA 0.331 4.671 4.340 -0.000 0.000 0.251 225 Q C -0.978 174.994 176.000 -0.047 0.000 1.033 225 Q CA -0.547 55.251 55.803 -0.008 0.000 0.746 225 Q CB 2.087 30.830 28.738 0.009 0.000 1.189 225 Q HN 0.375 nan 8.270 nan 0.000 0.508 226 G N 1.605 110.366 108.800 -0.065 0.000 2.412 226 G HA2 0.550 4.509 3.960 -0.000 0.000 0.318 226 G HA3 0.550 4.509 3.960 -0.000 0.000 0.318 226 G C -0.724 173.885 174.900 -0.485 0.000 1.146 226 G CA -0.236 44.670 45.100 -0.322 0.000 0.882 226 G HN 0.339 nan 8.290 nan 0.000 0.501 227 Q N -0.631 118.663 119.800 -0.843 0.000 2.397 227 Q HA 0.702 5.041 4.340 -0.000 0.000 0.275 227 Q C -1.388 174.066 176.000 -0.909 0.000 1.090 227 Q CA -0.366 55.054 55.803 -0.637 0.000 0.809 227 Q CB 2.744 31.259 28.738 -0.371 0.000 1.362 227 Q HN 0.501 nan 8.270 nan 0.000 0.431 228 F N -0.335 119.631 119.950 0.027 0.000 2.613 228 F HA 0.810 5.337 4.527 -0.000 0.000 0.310 228 F C -0.834 175.002 175.800 0.059 0.000 1.085 228 F CA -1.165 56.868 58.000 0.055 0.000 0.945 228 F CB 1.756 40.844 39.000 0.147 0.000 1.298 228 F HN 0.328 nan 8.300 nan 0.000 0.455 229 V N 1.295 121.344 119.914 0.224 0.000 2.971 229 V HA 0.409 4.529 4.120 -0.000 0.000 0.309 229 V C -1.151 175.047 176.094 0.174 0.000 1.130 229 V CA -0.487 61.938 62.300 0.210 0.000 0.964 229 V CB 1.936 33.873 31.823 0.190 0.000 1.029 229 V HN 0.866 nan 8.190 nan 0.000 0.427 230 H N 4.709 123.853 119.070 0.124 0.000 2.764 230 H HA 0.142 4.698 4.556 -0.000 0.000 0.341 230 H C 0.814 176.072 175.328 -0.116 0.000 1.072 230 H CA 0.575 56.598 56.048 -0.042 0.000 1.444 230 H CB 1.828 31.544 29.762 -0.076 0.000 1.458 230 H HN 0.758 nan 8.280 nan 0.000 0.572 231 L N 4.512 125.513 121.223 -0.371 0.000 2.051 231 L HA -0.222 4.118 4.340 -0.000 0.000 0.214 231 L C 1.783 178.482 176.870 -0.284 0.000 1.076 231 L CA 2.377 56.931 54.840 -0.476 0.000 0.758 231 L CB -0.696 40.778 42.059 -0.976 0.000 0.890 231 L HN 0.712 nan 8.230 nan 0.000 0.433 232 D N -1.285 119.082 120.400 -0.055 0.000 2.183 232 D HA -0.162 4.478 4.640 -0.000 0.000 0.203 232 D C 1.756 178.248 176.300 0.319 0.000 0.969 232 D CA 0.953 55.066 54.000 0.188 0.000 0.842 232 D CB -0.007 40.911 40.800 0.197 0.000 0.957 232 D HN 0.409 nan 8.370 nan 0.000 0.484 233 D N -0.321 120.300 120.400 0.369 0.000 2.117 233 D HA -0.132 4.508 4.640 -0.000 0.000 0.197 233 D C 2.086 178.635 176.300 0.417 0.000 0.987 233 D CA 0.422 54.720 54.000 0.496 0.000 0.829 233 D CB -0.284 40.931 40.800 0.691 0.000 0.961 233 D HN 0.214 nan 8.370 nan 0.000 0.460 234 L N 0.591 121.993 121.223 0.297 0.000 2.046 234 L HA -0.164 4.176 4.340 -0.000 0.000 0.208 234 L C 2.272 179.288 176.870 0.245 0.000 1.077 234 L CA 1.628 56.601 54.840 0.223 0.000 0.747 234 L CB -0.524 41.616 42.059 0.135 0.000 0.896 234 L HN 0.057 nan 8.230 nan 0.000 0.432 235 C N -0.238 119.153 119.300 0.151 0.000 2.440 235 C HA -0.091 4.369 4.460 -0.000 0.000 0.278 235 C C 2.450 177.539 174.990 0.165 0.000 1.295 235 C CA 1.111 60.179 59.018 0.083 0.000 1.738 235 C CB -1.628 26.205 27.740 0.154 0.000 1.987 235 C HN 0.649 nan 8.230 nan 0.000 0.492 236 N N 1.242 120.096 118.700 0.256 0.000 2.244 236 N HA -0.071 4.669 4.740 -0.000 0.000 0.183 236 N C 1.862 177.572 175.510 0.334 0.000 1.016 236 N CA 1.085 54.321 53.050 0.310 0.000 0.866 236 N CB -0.157 38.550 38.487 0.367 0.000 0.980 236 N HN 0.528 nan 8.380 nan 0.000 0.430 237 A N 0.998 123.900 122.820 0.135 0.000 1.902 237 A HA -0.185 4.134 4.320 -0.000 0.000 0.217 237 A C 1.652 179.210 177.584 -0.042 0.000 1.181 237 A CA 1.419 53.249 52.037 -0.345 0.000 0.623 237 A CB -0.748 17.884 19.000 -0.612 0.000 0.818 237 A HN 0.283 nan 8.150 nan 0.000 0.443 238 H N -0.108 118.957 119.070 -0.009 0.000 2.290 238 H HA -0.079 4.477 4.556 -0.000 0.000 0.298 238 H C 1.932 177.395 175.328 0.225 0.000 1.087 238 H CA 2.176 58.276 56.048 0.087 0.000 1.291 238 H CB -0.272 29.467 29.762 -0.038 0.000 1.369 238 H HN 0.473 nan 8.280 nan 0.000 0.492 239 I N -0.698 120.031 120.570 0.265 0.000 2.226 239 I HA -0.314 3.856 4.170 -0.000 0.000 0.245 239 I C 2.030 178.348 176.117 0.334 0.000 1.100 239 I CA 1.286 62.753 61.300 0.277 0.000 1.374 239 I CB -0.347 37.744 38.000 0.153 0.000 1.057 239 I HN 0.244 nan 8.210 nan 0.000 0.413 240 Y N 1.636 122.034 120.300 0.163 0.000 2.114 240 Y HA -0.258 4.292 4.550 -0.000 0.000 0.282 240 Y C 2.313 178.227 175.900 0.024 0.000 1.165 240 Y CA 1.781 59.946 58.100 0.108 0.000 1.148 240 Y CB -0.205 38.320 38.460 0.108 0.000 0.972 240 Y HN 0.020 nan 8.280 nan 0.000 0.504 241 L N -1.352 119.911 121.223 0.065 0.000 2.291 241 L HA -0.138 4.202 4.340 -0.000 0.000 0.214 241 L C 2.175 179.028 176.870 -0.029 0.000 1.120 241 L CA 0.846 55.623 54.840 -0.105 0.000 0.799 241 L CB -0.555 41.376 42.059 -0.214 0.000 0.925 241 L HN 0.298 nan 8.230 nan 0.000 0.446 242 F N 1.124 121.074 119.950 0.001 0.000 2.163 242 F HA -0.139 4.388 4.527 -0.000 0.000 0.297 242 F C 2.313 178.108 175.800 -0.007 0.000 1.094 242 F CA 1.493 59.496 58.000 0.004 0.000 1.290 242 F CB -0.018 39.052 39.000 0.118 0.000 1.017 242 F HN 0.019 nan 8.300 nan 0.000 0.483 243 E N -0.316 119.805 120.200 -0.131 0.000 2.158 243 E HA -0.132 4.218 4.350 -0.000 0.000 0.191 243 E C 0.339 176.773 176.600 -0.277 0.000 0.982 243 E CA 0.155 56.424 56.400 -0.219 0.000 0.823 243 E CB -0.343 29.367 29.700 0.016 0.000 0.766 243 E HN 0.191 nan 8.360 nan 0.000 0.468 244 N N 1.940 120.437 118.700 -0.338 0.000 2.416 244 N HA -0.004 4.736 4.740 -0.000 0.000 0.265 244 N C -1.660 173.728 175.510 -0.203 0.000 1.195 244 N CA -1.328 51.526 53.050 -0.327 0.000 0.943 244 N CB 1.130 39.333 38.487 -0.473 0.000 1.115 244 N HN -0.065 nan 8.380 nan 0.000 0.481 245 P HA -0.079 nan 4.420 nan 0.000 0.221 245 P C 0.726 177.999 177.300 -0.046 0.000 1.150 245 P CA 0.865 63.906 63.100 -0.099 0.000 0.800 245 P CB 0.374 32.028 31.700 -0.077 0.000 0.787 246 K N -0.459 119.921 120.400 -0.032 0.000 2.432 246 K HA 0.261 4.581 4.320 -0.000 0.000 0.196 246 K C 1.439 178.080 176.600 0.068 0.000 1.038 246 K CA 0.529 56.828 56.287 0.020 0.000 0.986 246 K CB -1.088 31.431 32.500 0.032 0.000 0.782 246 K HN 0.321 nan 8.250 nan 0.000 0.485 247 A N 2.687 125.534 122.820 0.046 0.000 2.488 247 A HA 0.375 4.695 4.320 -0.000 0.000 0.249 247 A C 0.197 177.914 177.584 0.222 0.000 1.083 247 A CA -0.187 51.935 52.037 0.140 0.000 0.768 247 A CB -0.118 18.850 19.000 -0.054 0.000 1.017 247 A HN 0.535 nan 8.150 nan 0.000 0.496 248 E N 1.939 122.352 120.200 0.355 0.000 2.331 248 E HA 0.677 5.027 4.350 -0.000 0.000 0.275 248 E C 0.194 176.911 176.600 0.196 0.000 0.895 248 E CA -0.180 56.369 56.400 0.249 0.000 0.753 248 E CB 0.907 30.688 29.700 0.135 0.000 1.216 248 E HN 2.038 nan 8.360 nan 0.000 0.434 249 G N 1.980 110.926 108.800 0.243 0.000 2.512 249 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.240 249 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.240 249 G C -0.765 174.244 174.900 0.182 0.000 1.246 249 G CA -0.239 44.897 45.100 0.060 0.000 0.919 249 G HN 0.688 nan 8.290 nan 0.000 0.577 250 R N -0.607 119.838 120.500 -0.092 0.000 2.457 250 R HA 0.611 4.951 4.340 -0.000 0.000 0.284 250 R C -1.235 174.892 176.300 -0.289 0.000 1.024 250 R CA -0.313 55.790 56.100 0.006 0.000 1.025 250 R CB 0.934 31.207 30.300 -0.044 0.000 1.063 250 R HN 0.449 nan 8.270 nan 0.000 0.493 251 Y N 1.432 121.740 120.300 0.015 0.000 2.346 251 Y HA 0.347 4.896 4.550 -0.000 0.000 0.332 251 Y C 0.059 175.957 175.900 -0.004 0.000 0.985 251 Y CA -0.789 57.308 58.100 -0.006 0.000 1.112 251 Y CB 1.308 39.750 38.460 -0.030 0.000 1.170 251 Y HN 0.392 nan 8.280 nan 0.000 0.447 252 I N 3.041 123.696 120.570 0.142 0.000 2.556 252 I HA 0.071 4.240 4.170 -0.000 0.000 0.284 252 I C -0.199 176.039 176.117 0.202 0.000 1.114 252 I CA 0.204 61.605 61.300 0.169 0.000 1.418 252 I CB 0.446 38.572 38.000 0.210 0.000 1.394 252 I HN 0.629 nan 8.210 nan 0.000 0.552 253 C N 6.247 125.652 119.300 0.176 0.000 2.362 253 C HA 0.654 5.114 4.460 -0.000 0.000 0.309 253 C C -0.161 174.973 174.990 0.241 0.000 1.110 253 C CA -0.074 59.102 59.018 0.264 0.000 1.485 253 C CB -0.607 27.221 27.740 0.147 0.000 1.949 253 C HN 0.764 nan 8.230 nan 0.000 0.419 254 S N 2.254 118.081 115.700 0.211 0.000 2.566 254 S HA 0.520 4.989 4.470 -0.000 0.000 0.273 254 S C 0.500 174.912 174.600 -0.312 0.000 1.157 254 S CA 0.112 58.309 58.200 -0.005 0.000 0.938 254 S CB 1.568 64.784 63.200 0.027 0.000 1.087 254 S HN 0.980 nan 8.310 nan 0.000 0.474 255 S N 2.831 118.293 115.700 -0.397 0.000 2.506 255 S HA 0.390 4.860 4.470 -0.000 0.000 0.219 255 S C 0.096 174.386 174.600 -0.517 0.000 1.031 255 S CA 0.074 57.846 58.200 -0.713 0.000 0.911 255 S CB -0.081 62.666 63.200 -0.754 0.000 0.812 255 S HN 0.773 nan 8.310 nan 0.000 0.497 256 H N 1.271 120.334 119.070 -0.012 0.000 2.996 256 H HA 0.617 5.173 4.556 -0.000 0.000 0.368 256 H C -1.722 173.728 175.328 0.203 0.000 1.185 256 H CA -0.653 55.462 56.048 0.110 0.000 1.160 256 H CB 1.746 31.607 29.762 0.166 0.000 1.820 256 H HN 0.361 nan 8.280 nan 0.000 0.547 257 D N 1.298 121.880 120.400 0.303 0.000 2.947 257 D HA 0.510 5.149 4.640 -0.000 0.000 0.224 257 D C -0.743 175.703 176.300 0.243 0.000 1.230 257 D CA -0.650 53.502 54.000 0.253 0.000 0.871 257 D CB 1.799 42.684 40.800 0.141 0.000 1.671 257 D HN 0.720 nan 8.370 nan 0.000 0.507 258 C N 0.252 119.719 119.300 0.278 0.000 3.307 258 C HA 0.702 5.162 4.460 -0.000 0.000 0.333 258 C C -0.042 175.038 174.990 0.149 0.000 1.291 258 C CA -1.097 58.027 59.018 0.177 0.000 1.273 258 C CB 0.074 27.894 27.740 0.132 0.000 1.580 258 C HN 0.811 nan 8.230 nan 0.000 0.481 259 I N 0.692 121.301 120.570 0.065 0.000 2.823 259 I HA 0.341 4.510 4.170 -0.000 0.000 0.290 259 I C 1.492 177.586 176.117 -0.038 0.000 1.091 259 I CA -0.500 60.808 61.300 0.013 0.000 1.365 259 I CB 0.566 38.564 38.000 -0.003 0.000 1.427 259 I HN 0.930 nan 8.210 nan 0.000 0.583 260 I N 2.181 122.666 120.570 -0.141 0.000 2.315 260 I HA -0.273 3.897 4.170 -0.000 0.000 0.251 260 I C 2.107 178.025 176.117 -0.330 0.000 1.125 260 I CA 1.695 62.787 61.300 -0.346 0.000 1.392 260 I CB 0.014 37.596 38.000 -0.696 0.000 1.065 260 I HN 0.690 nan 8.210 nan 0.000 0.424 261 L N 0.049 121.179 121.223 -0.154 0.000 2.046 261 L HA -0.236 4.104 4.340 -0.000 0.000 0.208 261 L C 2.020 178.895 176.870 0.009 0.000 1.077 261 L CA 1.389 56.245 54.840 0.026 0.000 0.747 261 L CB -0.900 41.199 42.059 0.067 0.000 0.896 261 L HN 0.255 nan 8.230 nan 0.000 0.432 262 D N -0.116 120.268 120.400 -0.026 0.000 2.183 262 D HA -0.123 4.517 4.640 -0.000 0.000 0.203 262 D C 2.020 178.265 176.300 -0.092 0.000 0.969 262 D CA 0.738 54.716 54.000 -0.036 0.000 0.842 262 D CB -0.007 40.784 40.800 -0.016 0.000 0.957 262 D HN 0.124 nan 8.370 nan 0.000 0.484 263 L N 0.893 122.035 121.223 -0.135 0.000 2.027 263 L HA 0.007 4.346 4.340 -0.000 0.000 0.206 263 L C 2.053 178.794 176.870 -0.215 0.000 1.074 263 L CA 1.708 56.389 54.840 -0.265 0.000 0.745 263 L CB -0.782 41.105 42.059 -0.286 0.000 0.898 263 L HN -0.030 nan 8.230 nan 0.000 0.433 264 A N -0.467 122.298 122.820 -0.091 0.000 1.930 264 A HA -0.243 4.077 4.320 -0.000 0.000 0.217 264 A C 2.440 180.037 177.584 0.020 0.000 1.175 264 A CA 1.849 53.906 52.037 0.034 0.000 0.627 264 A CB -0.649 18.518 19.000 0.277 0.000 0.815 264 A HN 0.541 nan 8.150 nan 0.000 0.443 265 K N -0.724 119.678 120.400 0.003 0.000 2.032 265 K HA -0.164 4.156 4.320 -0.000 0.000 0.209 265 K C 2.128 178.700 176.600 -0.046 0.000 1.048 265 K CA 1.769 58.050 56.287 -0.010 0.000 0.927 265 K CB -0.278 32.216 32.500 -0.011 0.000 0.712 265 K HN 0.486 nan 8.250 nan 0.000 0.441 266 M N 0.956 120.500 119.600 -0.094 0.000 2.117 266 M HA -0.172 4.308 4.480 -0.000 0.000 0.262 266 M C 1.897 178.121 176.300 -0.127 0.000 1.065 266 M CA 1.517 56.737 55.300 -0.133 0.000 1.114 266 M CB -0.120 32.358 32.600 -0.205 0.000 1.361 266 M HN 0.259 nan 8.290 nan 0.000 0.408 267 L N -0.603 120.557 121.223 -0.104 0.000 2.056 267 L HA -0.207 4.133 4.340 -0.000 0.000 0.207 267 L C 2.633 179.557 176.870 0.090 0.000 1.078 267 L CA 1.179 56.034 54.840 0.025 0.000 0.749 267 L CB -0.684 41.402 42.059 0.044 0.000 0.901 267 L HN 0.328 nan 8.230 nan 0.000 0.433 268 R N -0.281 120.251 120.500 0.054 0.000 2.081 268 R HA -0.141 4.199 4.340 -0.000 0.000 0.235 268 R C 2.308 178.615 176.300 0.012 0.000 1.131 268 R CA 1.560 57.697 56.100 0.062 0.000 0.960 268 R CB -0.202 30.125 30.300 0.045 0.000 0.856 268 R HN 0.245 nan 8.270 nan 0.000 0.436 269 E N -0.042 120.136 120.200 -0.036 0.000 2.208 269 E HA -0.110 4.240 4.350 -0.000 0.000 0.193 269 E C 1.861 178.387 176.600 -0.124 0.000 0.988 269 E CA 0.839 57.200 56.400 -0.065 0.000 0.828 269 E CB 0.105 29.766 29.700 -0.066 0.000 0.763 269 E HN 0.217 nan 8.360 nan 0.000 0.478 270 K N -1.032 119.240 120.400 -0.213 0.000 2.242 270 K HA 0.107 4.427 4.320 -0.000 0.000 0.200 270 K C -0.201 176.035 176.600 -0.607 0.000 1.050 270 K CA 0.349 56.362 56.287 -0.458 0.000 0.981 270 K CB 0.186 32.295 32.500 -0.652 0.000 0.795 270 K HN 0.481 nan 8.250 nan 0.000 0.477 271 Y N 0.453 120.768 120.300 0.025 0.000 2.584 271 Y HA 0.341 4.891 4.550 0.000 0.000 0.358 271 Y C -2.099 173.802 175.900 0.001 0.000 1.028 271 Y CA -2.945 55.166 58.100 0.018 0.000 1.148 271 Y CB 1.371 39.942 38.460 0.185 0.000 1.126 271 Y HN 0.120 nan 8.280 nan 0.000 0.658 272 P HA -0.193 nan 4.420 nan 0.000 0.222 272 P C 1.136 178.445 177.300 0.015 0.000 1.147 272 P CA 1.419 64.543 63.100 0.040 0.000 0.790 272 P CB 0.414 32.116 31.700 0.003 0.000 0.780 273 E N -1.003 119.153 120.200 -0.074 0.000 2.333 273 E HA -0.164 4.186 4.350 -0.000 0.000 0.198 273 E C 0.029 176.523 176.600 -0.177 0.000 1.007 273 E CA 0.771 57.062 56.400 -0.181 0.000 0.845 273 E CB -0.732 28.763 29.700 -0.342 0.000 0.766 273 E HN 0.265 nan 8.360 nan 0.000 0.507 274 Y N 1.357 121.661 120.300 0.007 0.000 2.419 274 Y HA 0.308 4.857 4.550 -0.000 0.000 0.328 274 Y C 0.323 176.332 175.900 0.181 0.000 1.162 274 Y CA -1.619 56.470 58.100 -0.019 0.000 1.174 274 Y CB 0.961 39.361 38.460 -0.100 0.000 1.228 274 Y HN -0.120 nan 8.280 nan 0.000 0.473 275 N N 2.557 121.623 118.700 0.609 0.000 2.868 275 N HA 0.328 5.068 4.740 -0.000 0.000 0.252 275 N C -1.264 174.377 175.510 0.218 0.000 1.130 275 N CA -0.089 53.145 53.050 0.307 0.000 1.026 275 N CB 0.089 38.685 38.487 0.182 0.000 1.335 275 N HN 0.360 nan 8.380 nan 0.000 0.516 276 I N 2.261 122.938 120.570 0.179 0.000 2.304 276 I HA 0.275 4.445 4.170 -0.000 0.000 0.291 276 I C -1.918 174.220 176.117 0.035 0.000 1.018 276 I CA -2.162 59.216 61.300 0.130 0.000 1.260 276 I CB 0.906 38.997 38.000 0.152 0.000 1.390 276 I HN 0.127 nan 8.210 nan 0.000 0.475 277 P HA -0.017 nan 4.420 nan 0.000 0.267 277 P C 0.646 177.785 177.300 -0.268 0.000 1.195 277 P CA 0.139 63.087 63.100 -0.254 0.000 0.773 277 P CB 0.447 31.801 31.700 -0.577 0.000 0.837 278 T N -3.019 111.388 114.554 -0.245 0.000 3.014 278 T HA 0.323 4.673 4.350 -0.000 0.000 0.250 278 T C 0.548 175.141 174.700 -0.178 0.000 1.060 278 T CA 0.262 62.275 62.100 -0.144 0.000 1.040 278 T CB -0.160 68.665 68.868 -0.072 0.000 0.971 278 T HN 0.540 nan 8.240 nan 0.000 0.497 279 E N 0.600 120.593 120.200 -0.344 0.000 2.314 279 E HA 0.674 5.024 4.350 -0.000 0.000 0.272 279 E C -1.706 174.608 176.600 -0.477 0.000 0.884 279 E CA -1.117 55.135 56.400 -0.246 0.000 0.753 279 E CB 1.343 30.977 29.700 -0.110 0.000 1.213 279 E HN 0.389 nan 8.360 nan 0.000 0.432 280 F N 0.615 120.555 119.950 -0.017 0.000 2.518 280 F HA 0.622 5.149 4.527 -0.000 0.000 0.323 280 F C 0.997 176.813 175.800 0.027 0.000 1.129 280 F CA -0.968 57.025 58.000 -0.011 0.000 0.920 280 F CB 2.155 41.102 39.000 -0.089 0.000 1.160 280 F HN 0.662 nan 8.300 nan 0.000 0.440 281 K N 1.280 121.807 120.400 0.213 0.000 2.472 281 K HA 0.434 4.753 4.320 -0.000 0.000 0.280 281 K C 1.066 177.756 176.600 0.150 0.000 1.028 281 K CA 0.353 56.730 56.287 0.150 0.000 1.045 281 K CB -0.619 31.961 32.500 0.134 0.000 0.902 281 K HN 1.569 nan 8.250 nan 0.000 0.478 282 G N -0.218 108.647 108.800 0.109 0.000 2.148 282 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.254 282 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.254 282 G C 0.014 174.966 174.900 0.086 0.000 0.981 282 G CA 0.241 45.396 45.100 0.091 0.000 0.670 282 G HN 1.524 nan 8.290 nan 0.000 0.528 283 V N 0.859 120.833 119.914 0.099 0.000 2.638 283 V HA 0.683 4.803 4.120 -0.000 0.000 0.306 283 V C -0.310 175.833 176.094 0.081 0.000 1.052 283 V CA -0.193 62.157 62.300 0.084 0.000 0.885 283 V CB 2.061 33.937 31.823 0.088 0.000 0.999 283 V HN 0.597 nan 8.190 nan 0.000 0.424 284 D N 0.993 121.428 120.400 0.057 0.000 2.566 284 D HA 0.356 4.996 4.640 -0.000 0.000 0.254 284 D C 0.716 177.040 176.300 0.040 0.000 1.090 284 D CA -0.353 53.678 54.000 0.050 0.000 1.034 284 D CB 1.771 42.595 40.800 0.041 0.000 1.434 284 D HN 0.164 nan 8.370 nan 0.000 0.509 285 E N -0.502 119.719 120.200 0.036 0.000 2.267 285 E HA -0.188 4.162 4.350 -0.000 0.000 0.197 285 E C 0.910 177.524 176.600 0.024 0.000 0.998 285 E CA 1.435 57.852 56.400 0.029 0.000 0.830 285 E CB -0.635 29.080 29.700 0.025 0.000 0.751 285 E HN 0.464 nan 8.360 nan 0.000 0.491 286 N N 0.004 118.718 118.700 0.024 0.000 2.463 286 N HA 0.027 4.767 4.740 -0.000 0.000 0.181 286 N C 0.486 176.007 175.510 0.020 0.000 1.078 286 N CA 0.058 53.120 53.050 0.020 0.000 0.902 286 N CB -0.418 38.081 38.487 0.020 0.000 0.970 286 N HN 0.298 nan 8.380 nan 0.000 0.451 287 L N 2.393 123.629 121.223 0.021 0.000 2.584 287 L HA -0.014 4.325 4.340 -0.000 0.000 0.272 287 L C 0.755 177.634 176.870 0.014 0.000 1.195 287 L CA 0.208 55.058 54.840 0.017 0.000 0.920 287 L CB 0.088 42.157 42.059 0.018 0.000 1.173 287 L HN -0.057 nan 8.230 nan 0.000 0.489 288 K N 3.506 123.912 120.400 0.009 0.000 2.484 288 K HA -0.002 4.318 4.320 -0.000 0.000 0.280 288 K C 0.048 176.656 176.600 0.014 0.000 1.013 288 K CA 0.050 56.341 56.287 0.008 0.000 1.029 288 K CB 0.433 32.930 32.500 -0.005 0.000 0.902 288 K HN 0.756 nan 8.250 nan 0.000 0.481 289 S N 2.628 118.342 115.700 0.024 0.000 2.564 289 S HA 0.160 4.630 4.470 -0.000 0.000 0.278 289 S C -0.577 174.049 174.600 0.044 0.000 1.333 289 S CA -0.792 57.432 58.200 0.040 0.000 1.048 289 S CB 0.659 63.890 63.200 0.051 0.000 0.900 289 S HN 0.359 nan 8.310 nan 0.000 0.505 290 V N 5.242 125.197 119.914 0.067 0.000 2.370 290 V HA 0.369 4.489 4.120 -0.000 0.000 0.283 290 V C 0.274 176.465 176.094 0.161 0.000 1.023 290 V CA -0.858 61.507 62.300 0.108 0.000 0.857 290 V CB 0.921 32.831 31.823 0.146 0.000 0.985 290 V HN 1.027 nan 8.190 nan 0.000 0.443 291 C N 6.445 125.832 119.300 0.145 0.000 2.341 291 C HA 0.692 5.152 4.460 -0.000 0.000 0.338 291 C C -0.394 174.731 174.990 0.224 0.000 1.257 291 C CA -0.624 58.490 59.018 0.160 0.000 1.883 291 C CB -0.021 27.763 27.740 0.073 0.000 2.334 291 C HN 0.690 nan 8.230 nan 0.000 0.524 292 F N 3.935 123.905 119.950 0.033 0.000 2.385 292 F HA 0.375 4.902 4.527 -0.000 0.000 0.360 292 F C 0.829 176.642 175.800 0.022 0.000 1.122 292 F CA 0.222 58.243 58.000 0.036 0.000 1.090 292 F CB 1.576 40.567 39.000 -0.014 0.000 1.150 292 F HN 0.634 nan 8.300 nan 0.000 0.472 293 S N 2.006 117.756 115.700 0.083 0.000 2.489 293 S HA 0.234 4.704 4.470 -0.000 0.000 0.277 293 S C 0.590 175.259 174.600 0.114 0.000 1.230 293 S CA -0.427 57.815 58.200 0.069 0.000 1.053 293 S CB 0.513 63.718 63.200 0.008 0.000 0.955 293 S HN 0.598 nan 8.310 nan 0.000 0.488 294 S N 4.434 120.227 115.700 0.154 0.000 2.583 294 S HA 0.162 4.632 4.470 -0.000 0.000 0.239 294 S C 1.444 176.172 174.600 0.215 0.000 0.966 294 S CA -0.461 57.879 58.200 0.233 0.000 0.973 294 S CB 0.110 63.546 63.200 0.393 0.000 0.794 294 S HN 0.809 nan 8.310 nan 0.000 0.463 295 K N 2.464 122.947 120.400 0.138 0.000 2.097 295 K HA -0.059 4.261 4.320 -0.000 0.000 0.206 295 K C 2.074 178.748 176.600 0.124 0.000 1.049 295 K CA 1.161 57.518 56.287 0.117 0.000 0.933 295 K CB -0.044 32.496 32.500 0.067 0.000 0.717 295 K HN 0.195 nan 8.250 nan 0.000 0.442 296 K N 0.504 120.967 120.400 0.106 0.000 2.063 296 K HA -0.197 4.123 4.320 -0.000 0.000 0.208 296 K C 2.120 178.891 176.600 0.285 0.000 1.048 296 K CA 1.446 57.805 56.287 0.120 0.000 0.928 296 K CB -0.152 32.330 32.500 -0.030 0.000 0.713 296 K HN 0.120 nan 8.250 nan 0.000 0.442 297 L N 1.055 122.473 121.223 0.326 0.000 2.027 297 L HA -0.141 4.198 4.340 -0.000 0.000 0.206 297 L C 2.356 179.328 176.870 0.171 0.000 1.074 297 L CA 2.550 57.545 54.840 0.257 0.000 0.745 297 L CB -1.071 41.050 42.059 0.102 0.000 0.898 297 L HN 0.441 nan 8.230 nan 0.000 0.433 298 T N -4.353 110.316 114.554 0.192 0.000 2.915 298 T HA -0.143 4.207 4.350 -0.000 0.000 0.269 298 T C 1.644 176.419 174.700 0.125 0.000 1.071 298 T CA 1.085 63.280 62.100 0.158 0.000 1.132 298 T CB -0.647 68.333 68.868 0.185 0.000 0.878 298 T HN 0.284 nan 8.240 nan 0.000 0.479 299 D N 1.263 121.745 120.400 0.135 0.000 2.221 299 D HA 0.015 4.655 4.640 -0.000 0.000 0.204 299 D C 1.955 178.336 176.300 0.135 0.000 0.982 299 D CA 0.568 54.638 54.000 0.117 0.000 0.857 299 D CB -0.272 40.592 40.800 0.107 0.000 0.934 299 D HN 0.390 nan 8.370 nan 0.000 0.475 300 L N -0.918 120.414 121.223 0.181 0.000 2.217 300 L HA 0.009 4.349 4.340 -0.000 0.000 0.211 300 L C 1.742 178.756 176.870 0.239 0.000 1.107 300 L CA 1.173 56.148 54.840 0.226 0.000 0.783 300 L CB 0.024 42.272 42.059 0.316 0.000 0.919 300 L HN 0.244 nan 8.230 nan 0.000 0.442 301 G N -1.420 107.483 108.800 0.170 0.000 2.273 301 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.162 301 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.162 301 G C 0.028 174.905 174.900 -0.039 0.000 1.006 301 G CA -0.517 44.654 45.100 0.119 0.000 0.704 301 G HN 0.085 nan 8.290 nan 0.000 0.487 302 F N 2.595 122.302 119.950 -0.404 0.000 2.484 302 F HA 0.597 5.124 4.527 -0.000 0.000 0.360 302 F C 0.348 175.898 175.800 -0.416 0.000 1.101 302 F CA 0.017 57.586 58.000 -0.719 0.000 1.251 302 F CB 0.683 39.092 39.000 -0.986 0.000 1.132 302 F HN 0.121 nan 8.300 nan 0.000 0.570 303 E N 5.889 125.392 120.200 -1.162 0.000 2.199 303 E HA 0.229 4.579 4.350 -0.000 0.000 0.265 303 E C -1.195 174.796 176.600 -1.015 0.000 0.882 303 E CA -0.795 55.144 56.400 -0.767 0.000 0.759 303 E CB 1.297 30.756 29.700 -0.402 0.000 1.148 303 E HN 0.409 nan 8.360 nan 0.000 0.412 304 F N 2.385 122.115 119.950 -0.368 0.000 2.518 304 F HA 0.081 4.608 4.527 -0.000 0.000 0.359 304 F C 1.640 177.349 175.800 -0.152 0.000 1.118 304 F CA 0.195 58.120 58.000 -0.126 0.000 1.287 304 F CB 0.620 39.668 39.000 0.079 0.000 1.132 304 F HN 0.304 nan 8.300 nan 0.000 0.587 305 K N 2.312 122.736 120.400 0.039 0.000 2.391 305 K HA 0.138 4.458 4.320 -0.000 0.000 0.197 305 K C -0.656 175.746 176.600 -0.331 0.000 1.087 305 K CA 0.292 56.427 56.287 -0.254 0.000 1.012 305 K CB 0.434 32.624 32.500 -0.516 0.000 0.925 305 K HN 0.488 nan 8.250 nan 0.000 0.547 306 Y N 0.929 121.283 120.300 0.090 0.000 2.468 306 Y HA 0.215 4.765 4.550 -0.000 0.000 0.342 306 Y C 0.825 176.836 175.900 0.186 0.000 1.021 306 Y CA -0.966 57.165 58.100 0.052 0.000 1.079 306 Y CB 1.646 40.021 38.460 -0.141 0.000 1.226 306 Y HN -0.134 nan 8.280 nan 0.000 0.460 307 S N 1.197 117.065 115.700 0.279 0.000 2.713 307 S HA 0.267 4.737 4.470 -0.000 0.000 0.283 307 S C 0.577 175.096 174.600 -0.135 0.000 1.161 307 S CA -0.741 57.519 58.200 0.100 0.000 0.999 307 S CB 1.227 64.472 63.200 0.076 0.000 1.039 307 S HN 0.714 nan 8.310 nan 0.000 0.548 308 L N 0.760 121.634 121.223 -0.582 0.000 2.083 308 L HA 0.023 4.363 4.340 -0.000 0.000 0.209 308 L C 2.201 179.052 176.870 -0.032 0.000 1.083 308 L CA 1.975 56.592 54.840 -0.370 0.000 0.752 308 L CB -1.139 40.639 42.059 -0.468 0.000 0.899 308 L HN 0.808 nan 8.230 nan 0.000 0.433 309 E N -0.274 119.901 120.200 -0.041 0.000 2.072 309 E HA -0.179 4.171 4.350 -0.000 0.000 0.191 309 E C 1.908 178.574 176.600 0.110 0.000 0.985 309 E CA 1.243 57.661 56.400 0.030 0.000 0.801 309 E CB -0.377 29.317 29.700 -0.009 0.000 0.750 309 E HN 0.465 nan 8.360 nan 0.000 0.452 310 D N 0.156 120.635 120.400 0.131 0.000 2.126 310 D HA -0.206 4.434 4.640 -0.000 0.000 0.190 310 D C 1.926 178.353 176.300 0.212 0.000 1.001 310 D CA 1.294 55.421 54.000 0.211 0.000 0.841 310 D CB -0.288 40.707 40.800 0.326 0.000 0.949 310 D HN 0.214 nan 8.370 nan 0.000 0.446 311 M N -0.710 119.006 119.600 0.193 0.000 2.073 311 M HA -0.186 4.294 4.480 -0.000 0.000 0.258 311 M C 2.199 178.399 176.300 -0.166 0.000 1.070 311 M CA 1.475 56.737 55.300 -0.064 0.000 1.103 311 M CB -0.390 32.131 32.600 -0.131 0.000 1.321 311 M HN -0.027 nan 8.290 nan 0.000 0.405 312 F N -0.411 119.515 119.950 -0.039 0.000 2.234 312 F HA -0.117 4.410 4.527 -0.000 0.000 0.296 312 F C 2.920 178.780 175.800 0.100 0.000 1.089 312 F CA 1.605 59.606 58.000 0.000 0.000 1.343 312 F CB -0.828 38.164 39.000 -0.013 0.000 1.040 312 F HN 0.182 nan 8.300 nan 0.000 0.498 313 T N -0.707 114.013 114.554 0.277 0.000 2.708 313 T HA -0.127 4.223 4.350 -0.000 0.000 0.266 313 T C 2.391 177.182 174.700 0.151 0.000 1.037 313 T CA 1.739 63.997 62.100 0.263 0.000 1.146 313 T CB -0.871 68.105 68.868 0.180 0.000 0.865 313 T HN 0.324 nan 8.240 nan 0.000 0.435 314 G N 0.378 109.226 108.800 0.081 0.000 2.440 314 G HA2 -0.009 3.951 3.960 -0.000 0.000 0.218 314 G HA3 -0.009 3.951 3.960 -0.000 0.000 0.218 314 G C 1.923 176.804 174.900 -0.031 0.000 1.154 314 G CA 1.047 46.157 45.100 0.015 0.000 0.767 314 G HN 0.701 nan 8.290 nan 0.000 0.552 315 A N 0.025 122.813 122.820 -0.054 0.000 1.873 315 A HA 0.130 4.449 4.320 -0.000 0.000 0.215 315 A C 2.606 180.198 177.584 0.012 0.000 1.186 315 A CA 1.780 53.803 52.037 -0.024 0.000 0.616 315 A CB -0.625 18.274 19.000 -0.170 0.000 0.823 315 A HN 0.245 nan 8.150 nan 0.000 0.442 316 V N 0.684 120.604 119.914 0.011 0.000 2.358 316 V HA -0.220 3.900 4.120 -0.000 0.000 0.246 316 V C 2.148 178.227 176.094 -0.025 0.000 1.047 316 V CA 2.272 64.544 62.300 -0.047 0.000 1.035 316 V CB -0.859 30.852 31.823 -0.186 0.000 0.658 316 V HN 0.476 nan 8.190 nan 0.000 0.452 317 D N -0.018 120.394 120.400 0.019 0.000 2.117 317 D HA -0.133 4.507 4.640 -0.000 0.000 0.197 317 D C 2.307 178.572 176.300 -0.058 0.000 0.987 317 D CA 1.847 55.851 54.000 0.006 0.000 0.829 317 D CB -0.454 40.367 40.800 0.034 0.000 0.961 317 D HN 0.384 nan 8.370 nan 0.000 0.460 318 T N -0.059 114.422 114.554 -0.121 0.000 2.708 318 T HA -0.139 4.211 4.350 -0.000 0.000 0.266 318 T C 2.253 176.808 174.700 -0.242 0.000 1.037 318 T CA 0.973 62.897 62.100 -0.293 0.000 1.146 318 T CB -0.586 67.910 68.868 -0.619 0.000 0.865 318 T HN 0.228 nan 8.240 nan 0.000 0.435 319 C N 1.208 120.459 119.300 -0.082 0.000 2.413 319 C HA -0.026 4.434 4.460 -0.000 0.000 0.277 319 C C 2.907 177.890 174.990 -0.011 0.000 1.265 319 C CA 0.523 59.560 59.018 0.030 0.000 1.752 319 C CB -0.996 26.779 27.740 0.058 0.000 1.998 319 C HN 0.530 nan 8.230 nan 0.000 0.489 320 R N 0.984 121.470 120.500 -0.023 0.000 2.070 320 R HA -0.106 4.234 4.340 -0.000 0.000 0.233 320 R C 2.468 178.754 176.300 -0.024 0.000 1.137 320 R CA 1.681 57.775 56.100 -0.012 0.000 0.945 320 R CB -0.596 29.701 30.300 -0.005 0.000 0.845 320 R HN 0.526 nan 8.270 nan 0.000 0.430 321 A N 1.482 124.275 122.820 -0.045 0.000 1.917 321 A HA -0.215 4.105 4.320 -0.000 0.000 0.219 321 A C 1.734 179.289 177.584 -0.047 0.000 1.182 321 A CA 1.630 53.637 52.037 -0.049 0.000 0.633 321 A CB -0.279 18.678 19.000 -0.071 0.000 0.819 321 A HN 0.247 nan 8.150 nan 0.000 0.448 322 K N -1.622 118.743 120.400 -0.059 0.000 2.444 322 K HA 0.253 4.572 4.320 -0.000 0.000 0.193 322 K C 0.965 177.561 176.600 -0.006 0.000 1.024 322 K CA 0.438 56.704 56.287 -0.035 0.000 1.077 322 K CB 0.002 32.479 32.500 -0.039 0.000 0.833 322 K HN 0.681 nan 8.250 nan 0.000 0.517 323 G N 1.572 110.369 108.800 -0.005 0.000 2.147 323 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.244 323 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.244 323 G C 0.550 175.456 174.900 0.009 0.000 1.005 323 G CA 0.074 45.176 45.100 0.004 0.000 0.713 323 G HN 0.274 nan 8.290 nan 0.000 0.515 324 L N -1.660 119.572 121.223 0.015 0.000 2.477 324 L HA 0.455 4.795 4.340 -0.000 0.000 0.220 324 L C 0.825 177.690 176.870 -0.008 0.000 1.106 324 L CA 0.193 55.040 54.840 0.011 0.000 0.851 324 L CB 0.171 42.257 42.059 0.045 0.000 0.994 324 L HN 0.241 nan 8.230 nan 0.000 0.462 325 L N 0.321 121.543 121.223 -0.003 0.000 2.408 325 L HA 0.561 4.901 4.340 -0.000 0.000 0.268 325 L C -2.304 174.587 176.870 0.035 0.000 0.986 325 L CA -2.053 52.779 54.840 -0.013 0.000 0.820 325 L CB 1.691 43.715 42.059 -0.058 0.000 1.303 325 L HN -0.272 nan 8.230 nan 0.000 0.411 326 P HA 0.172 nan 4.420 nan 0.000 0.268 326 P C -2.303 175.065 177.300 0.113 0.000 1.208 326 P CA -0.923 62.236 63.100 0.098 0.000 0.777 326 P CB 0.006 31.799 31.700 0.156 0.000 0.875 327 P HA -0.072 nan 4.420 nan 0.000 0.223 327 P C 0.218 177.405 177.300 -0.188 0.000 1.151 327 P CA 1.088 64.166 63.100 -0.037 0.000 0.787 327 P CB 0.262 31.940 31.700 -0.036 0.000 0.788 328 S N -2.291 113.332 115.700 -0.129 0.000 2.611 328 S HA 0.387 4.857 4.470 -0.000 0.000 0.268 328 S C -1.211 173.391 174.600 0.003 0.000 1.156 328 S CA -0.960 57.091 58.200 -0.248 0.000 0.817 328 S CB 1.051 64.146 63.200 -0.174 0.000 1.122 328 S HN 0.089 nan 8.310 nan 0.000 0.466 329 H N 0.259 119.380 119.070 0.085 0.000 2.472 329 H HA 0.681 5.237 4.556 -0.000 0.000 0.338 329 H C 0.843 176.201 175.328 0.049 0.000 1.133 329 H CA -0.241 55.873 56.048 0.110 0.000 1.216 329 H CB 1.261 31.122 29.762 0.164 0.000 1.497 329 H HN 0.990 nan 8.280 nan 0.000 0.500 330 E N 0.000 120.304 120.200 0.173 0.000 2.725 330 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 330 E CA 0.000 56.452 56.400 0.086 0.000 0.976 330 E CB 0.000 nan 29.700 nan 0.000 0.812 330 E HN 0.000 nan 8.360 nan 0.000 0.440