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 3fie_1_B DATA FIRST_RESID 2 DATA SEQUENCE PVVINSFNYN DPVNDDTILY MQIPYEEKSK KYYKAFEIMR NVWIIPERNT DATA SEQUENCE IGTDPSDFDP PASLENGSSA YYDPNYLTTD AEKDRYLKTT IKLFKRINSN DATA SEQUENCE PAGEVLLQEI SYAKPYLGNE HTPINEFHPV TRTTSVNIKS STNVKSSIIL DATA SEQUENCE NLLVLGAGPD IFENSSYPVR KLMDSGGVYD PSNDGFGSIN IVTFSPEYEY DATA SEQUENCE TFNDXXXXXX XXXESFIADP AISLAHELIH ALHGLYGARG VTYKETIKVK DATA SEQUENCE QAPLMIAEKP IRLEEFLTFG GQDLNIITSA MKEKIYNNLL ANYEKIATRL DATA SEQUENCE SRVNSAPPEY DINEYKDYFQ WKYGLDKNAD GSYTVNENKF NEIYKKLYSF DATA SEQUENCE TEIDLANKFK VKCRNTYFIK YGFLKVPNLL DDDIYTVSEG FNIGNLAVNN DATA SEQUENCE RGQNIKLNPK I 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.308 177.300 0.014 0.000 1.155 2 P CA 0.000 63.114 63.100 0.024 0.000 0.800 2 P CB 0.000 31.710 31.700 0.017 0.000 0.726 3 V N -1.056 118.861 119.914 0.005 0.000 2.953 3 V HA 0.207 4.345 4.120 0.031 0.000 0.304 3 V C 0.419 176.501 176.094 -0.021 0.000 1.138 3 V CA -0.163 62.133 62.300 -0.007 0.000 1.266 3 V CB 0.637 32.442 31.823 -0.030 0.000 0.923 3 V HN 0.134 nan 8.190 nan 0.000 0.505 4 V N 5.908 125.801 119.914 -0.035 0.000 2.465 4 V HA 0.393 4.531 4.120 0.031 0.000 0.279 4 V C 0.379 176.418 176.094 -0.092 0.000 1.045 4 V CA -0.479 61.785 62.300 -0.059 0.000 0.938 4 V CB 1.094 32.879 31.823 -0.063 0.000 0.986 4 V HN 0.742 nan 8.190 nan 0.000 0.467 5 I N 4.699 125.206 120.570 -0.106 0.000 2.354 5 I HA 0.402 4.591 4.170 0.031 0.000 0.292 5 I C 0.026 176.011 176.117 -0.221 0.000 0.989 5 I CA -0.525 60.684 61.300 -0.151 0.000 1.188 5 I CB 1.555 39.494 38.000 -0.101 0.000 1.342 5 I HN 0.584 nan 8.210 nan 0.000 0.457 6 N N 4.186 122.693 118.700 -0.321 0.000 2.498 6 N HA 0.324 5.083 4.740 0.031 0.000 0.287 6 N C -0.436 174.619 175.510 -0.757 0.000 1.097 6 N CA -0.265 52.463 53.050 -0.537 0.000 0.973 6 N CB 1.764 39.872 38.487 -0.632 0.000 1.153 6 N HN 0.442 nan 8.380 nan 0.000 0.472 7 S N 1.177 116.436 115.700 -0.734 0.000 2.549 7 S HA 0.714 5.203 4.470 0.031 0.000 0.297 7 S C -0.784 173.367 174.600 -0.748 0.000 1.115 7 S CA -0.479 57.381 58.200 -0.567 0.000 1.059 7 S CB 0.499 63.533 63.200 -0.276 0.000 1.046 7 S HN 0.346 nan 8.310 nan 0.000 0.506 8 F N 0.787 120.666 119.950 -0.119 0.000 2.643 8 F HA 0.473 5.015 4.527 0.025 0.000 0.314 8 F C -0.132 175.581 175.800 -0.145 0.000 1.096 8 F CA -1.048 56.871 58.000 -0.135 0.000 0.953 8 F CB 1.636 40.465 39.000 -0.285 0.000 1.345 8 F HN 0.410 nan 8.300 nan 0.000 0.468 9 N N -0.091 118.691 118.700 0.136 0.000 2.321 9 N HA 0.223 4.982 4.740 0.031 0.000 0.299 9 N C -0.116 175.428 175.510 0.056 0.000 1.048 9 N CA -0.747 52.349 53.050 0.078 0.000 0.836 9 N CB 1.603 40.144 38.487 0.089 0.000 1.269 9 N HN 0.661 nan 8.380 nan 0.000 0.486 10 Y N 2.097 122.349 120.300 -0.080 0.000 2.365 10 Y HA -0.158 4.409 4.550 0.028 0.000 0.287 10 Y C 1.359 177.360 175.900 0.170 0.000 1.162 10 Y CA 1.704 59.782 58.100 -0.036 0.000 1.260 10 Y CB -0.030 38.434 38.460 0.006 0.000 0.976 10 Y HN 0.598 nan 8.280 nan 0.000 0.548 11 N N 0.336 119.114 118.700 0.129 0.000 2.331 11 N HA -0.108 4.651 4.740 0.031 0.000 0.180 11 N C -0.341 175.205 175.510 0.060 0.000 1.019 11 N CA 0.951 54.053 53.050 0.086 0.000 0.881 11 N CB -0.563 37.987 38.487 0.105 0.000 0.972 11 N HN 0.316 nan 8.380 nan 0.000 0.435 12 D N 2.331 122.795 120.400 0.107 0.000 2.648 12 D HA -0.041 4.618 4.640 0.031 0.000 0.229 12 D C -2.028 174.303 176.300 0.051 0.000 1.119 12 D CA -0.294 53.776 54.000 0.117 0.000 0.850 12 D CB 0.241 41.179 40.800 0.229 0.000 1.169 12 D HN 0.264 nan 8.370 nan 0.000 0.489 13 P HA -0.026 nan 4.420 nan 0.000 0.269 13 P C 0.002 177.282 177.300 -0.034 0.000 1.215 13 P CA -0.484 62.616 63.100 0.000 0.000 0.780 13 P CB 0.565 32.275 31.700 0.017 0.000 0.898 14 V N -0.091 119.783 119.914 -0.066 0.000 2.763 14 V HA 0.123 4.262 4.120 0.031 0.000 0.306 14 V C 0.884 176.956 176.094 -0.036 0.000 1.059 14 V CA 0.255 62.493 62.300 -0.103 0.000 1.138 14 V CB -0.407 31.375 31.823 -0.070 0.000 0.940 14 V HN 0.767 nan 8.190 nan 0.000 0.489 15 N N -0.428 118.255 118.700 -0.028 0.000 2.143 15 N HA 0.144 4.903 4.740 0.031 0.000 0.229 15 N C 0.094 175.615 175.510 0.018 0.000 1.294 15 N CA 0.246 53.300 53.050 0.006 0.000 0.883 15 N CB 0.096 38.598 38.487 0.025 0.000 1.148 15 N HN 0.708 nan 8.380 nan 0.000 0.511 16 D N -0.727 119.683 120.400 0.016 0.000 3.070 16 D HA -0.235 4.424 4.640 0.031 0.000 0.220 16 D C 0.031 176.378 176.300 0.078 0.000 1.176 16 D CA 1.791 55.812 54.000 0.035 0.000 0.924 16 D CB -1.031 39.778 40.800 0.015 0.000 1.124 16 D HN 0.607 nan 8.370 nan 0.000 0.411 17 D N -1.380 119.079 120.400 0.097 0.000 3.099 17 D HA 0.054 4.712 4.640 0.031 0.000 0.291 17 D C 1.772 178.169 176.300 0.161 0.000 1.209 17 D CA 1.894 55.965 54.000 0.118 0.000 1.032 17 D CB 0.246 41.083 40.800 0.062 0.000 1.324 17 D HN 0.194 nan 8.370 nan 0.000 0.440 18 T N -1.961 112.646 114.554 0.087 0.000 2.975 18 T HA 0.390 4.759 4.350 0.031 0.000 0.261 18 T C 0.664 175.279 174.700 -0.140 0.000 0.984 18 T CA -0.264 61.805 62.100 -0.052 0.000 0.911 18 T CB 0.597 69.530 68.868 0.109 0.000 1.127 18 T HN 0.067 nan 8.240 nan 0.000 0.514 19 I N 1.801 122.331 120.570 -0.066 0.000 2.439 19 I HA 0.574 4.762 4.170 0.031 0.000 0.283 19 I C -1.089 174.896 176.117 -0.220 0.000 1.023 19 I CA -0.877 60.221 61.300 -0.336 0.000 1.100 19 I CB 1.963 39.733 38.000 -0.382 0.000 1.238 19 I HN 0.120 nan 8.210 nan 0.000 0.445 20 L N 4.889 125.967 121.223 -0.241 0.000 2.389 20 L HA 0.527 4.886 4.340 0.031 0.000 0.249 20 L C -1.504 175.128 176.870 -0.396 0.000 1.083 20 L CA -0.906 53.803 54.840 -0.219 0.000 0.876 20 L CB 2.439 44.439 42.059 -0.098 0.000 1.489 20 L HN 0.263 nan 8.230 nan 0.000 0.412 21 Y N 1.412 121.655 120.300 -0.094 0.000 2.335 21 Y HA 0.605 5.174 4.550 0.033 0.000 0.339 21 Y C 0.004 175.977 175.900 0.121 0.000 0.987 21 Y CA -0.132 57.965 58.100 -0.003 0.000 1.140 21 Y CB 1.764 40.187 38.460 -0.062 0.000 1.173 21 Y HN 0.322 nan 8.280 nan 0.000 0.486 22 M N 3.027 122.795 119.600 0.279 0.000 2.591 22 M HA 0.444 4.943 4.480 0.031 0.000 0.306 22 M C -1.403 175.005 176.300 0.180 0.000 1.190 22 M CA -0.615 54.791 55.300 0.178 0.000 0.889 22 M CB 1.910 34.492 32.600 -0.030 0.000 1.728 22 M HN 0.602 nan 8.290 nan 0.000 0.458 23 Q N 2.770 122.550 119.800 -0.034 0.000 2.230 23 Q HA 0.505 4.864 4.340 0.031 0.000 0.248 23 Q C -0.947 175.060 176.000 0.011 0.000 0.915 23 Q CA -0.540 55.200 55.803 -0.106 0.000 0.900 23 Q CB 2.068 30.597 28.738 -0.348 0.000 1.229 23 Q HN 0.667 nan 8.270 nan 0.000 0.439 24 I N 3.378 123.997 120.570 0.081 0.000 2.575 24 I HA 0.127 4.316 4.170 0.031 0.000 0.285 24 I C -2.071 174.063 176.117 0.029 0.000 1.085 24 I CA -2.031 59.289 61.300 0.034 0.000 1.403 24 I CB 0.753 38.753 38.000 -0.000 0.000 1.409 24 I HN 0.262 nan 8.210 nan 0.000 0.557 25 P HA 0.008 nan 4.420 nan 0.000 0.265 25 P C -0.799 176.533 177.300 0.053 0.000 1.193 25 P CA 0.559 63.614 63.100 -0.074 0.000 0.765 25 P CB 0.132 31.754 31.700 -0.131 0.000 0.823 26 Y N 0.209 120.524 120.300 0.025 0.000 4.884 26 Y HA -0.211 4.353 4.550 0.024 0.000 0.276 26 Y C 0.588 176.500 175.900 0.019 0.000 0.915 26 Y CA 0.971 59.085 58.100 0.023 0.000 1.768 26 Y CB -2.211 36.269 38.460 0.034 0.000 1.172 26 Y HN 0.473 nan 8.280 nan 0.000 0.470 27 E N 0.098 120.383 120.200 0.140 0.000 2.989 27 E HA 0.205 4.574 4.350 0.031 0.000 0.207 27 E C 0.547 177.164 176.600 0.027 0.000 0.989 27 E CA 0.026 56.484 56.400 0.096 0.000 1.186 27 E CB 0.386 30.160 29.700 0.123 0.000 1.141 27 E HN 0.432 nan 8.360 nan 0.000 0.454 28 E N 1.341 121.538 120.200 -0.005 0.000 2.112 28 E HA -0.186 4.183 4.350 0.031 0.000 0.190 28 E C 1.891 178.460 176.600 -0.052 0.000 0.979 28 E CA 1.010 57.371 56.400 -0.065 0.000 0.814 28 E CB -0.079 29.584 29.700 -0.062 0.000 0.762 28 E HN 0.271 nan 8.360 nan 0.000 0.460 29 K N 0.960 121.352 120.400 -0.012 0.000 2.089 29 K HA -0.211 4.128 4.320 0.031 0.000 0.210 29 K C 2.062 178.657 176.600 -0.008 0.000 1.048 29 K CA 1.940 58.225 56.287 -0.003 0.000 0.926 29 K CB -0.647 31.862 32.500 0.014 0.000 0.714 29 K HN 0.176 nan 8.250 nan 0.000 0.448 30 S N 0.913 116.610 115.700 -0.005 0.000 2.537 30 S HA -0.034 4.454 4.470 0.031 0.000 0.240 30 S C 0.496 175.078 174.600 -0.028 0.000 0.981 30 S CA 0.839 59.035 58.200 -0.007 0.000 0.948 30 S CB -0.477 62.730 63.200 0.012 0.000 0.759 30 S HN 0.445 nan 8.310 nan 0.000 0.531 31 K N -0.235 120.131 120.400 -0.056 0.000 3.130 31 K HA -0.200 4.139 4.320 0.031 0.000 0.282 31 K C -0.064 176.495 176.600 -0.068 0.000 1.145 31 K CA 1.064 57.319 56.287 -0.053 0.000 0.831 31 K CB -1.439 31.076 32.500 0.025 0.000 1.226 31 K HN 0.584 nan 8.250 nan 0.000 0.478 32 K N 0.862 121.177 120.400 -0.143 0.000 2.234 32 K HA 0.292 4.631 4.320 0.031 0.000 0.282 32 K C -0.755 175.647 176.600 -0.330 0.000 1.039 32 K CA -0.312 55.863 56.287 -0.187 0.000 0.928 32 K CB 0.488 32.874 32.500 -0.190 0.000 1.039 32 K HN -0.017 nan 8.250 nan 0.000 0.470 33 Y N 2.111 122.245 120.300 -0.278 0.000 2.528 33 Y HA 0.388 4.956 4.550 0.031 0.000 0.335 33 Y C -0.752 175.008 175.900 -0.233 0.000 1.093 33 Y CA -0.562 57.471 58.100 -0.112 0.000 1.134 33 Y CB 1.482 39.927 38.460 -0.024 0.000 1.253 33 Y HN 0.449 nan 8.280 nan 0.000 0.478 34 Y N -0.233 120.292 120.300 0.374 0.000 2.553 34 Y HA 0.340 4.912 4.550 0.038 0.000 0.347 34 Y C -0.488 175.519 175.900 0.178 0.000 1.019 34 Y CA -1.622 56.667 58.100 0.315 0.000 1.032 34 Y CB 1.721 40.292 38.460 0.185 0.000 1.284 34 Y HN 0.340 nan 8.280 nan 0.000 0.466 35 K N 1.793 122.290 120.400 0.161 0.000 2.416 35 K HA 0.602 4.941 4.320 0.031 0.000 0.283 35 K C -0.747 175.718 176.600 -0.226 0.000 1.037 35 K CA 0.030 56.050 56.287 -0.446 0.000 0.995 35 K CB 0.239 32.454 32.500 -0.475 0.000 0.938 35 K HN 0.767 nan 8.250 nan 0.000 0.475 36 A N 4.270 126.821 122.820 -0.448 0.000 2.380 36 A HA 0.760 5.099 4.320 0.031 0.000 0.315 36 A C -1.420 175.866 177.584 -0.497 0.000 1.101 36 A CA -0.743 51.203 52.037 -0.153 0.000 0.771 36 A CB 0.670 19.721 19.000 0.086 0.000 1.287 36 A HN 0.621 nan 8.150 nan 0.000 0.436 37 F N -0.088 119.855 119.950 -0.011 0.000 2.556 37 F HA 0.435 4.977 4.527 0.025 0.000 0.314 37 F C 0.278 175.743 175.800 -0.558 0.000 1.106 37 F CA -0.376 57.303 58.000 -0.535 0.000 0.911 37 F CB 2.288 40.680 39.000 -1.013 0.000 1.190 37 F HN 0.674 nan 8.300 nan 0.000 0.448 38 E N 3.566 123.270 120.200 -0.827 0.000 2.089 38 E HA 0.228 4.597 4.350 0.031 0.000 0.284 38 E C 0.496 176.928 176.600 -0.279 0.000 1.023 38 E CA -0.327 55.410 56.400 -1.106 0.000 0.819 38 E CB 0.567 29.353 29.700 -1.524 0.000 1.076 38 E HN 0.550 nan 8.360 nan 0.000 0.396 39 I N 4.406 124.801 120.570 -0.292 0.000 2.252 39 I HA -0.128 4.060 4.170 0.031 0.000 0.245 39 I C 1.155 177.079 176.117 -0.323 0.000 1.102 39 I CA 1.471 62.593 61.300 -0.297 0.000 1.385 39 I CB -1.083 36.521 38.000 -0.660 0.000 1.064 39 I HN 0.650 nan 8.210 nan 0.000 0.414 40 M N -1.528 117.879 119.600 -0.322 0.000 2.682 40 M HA 0.421 4.920 4.480 0.031 0.000 0.272 40 M C -0.093 176.101 176.300 -0.177 0.000 1.232 40 M CA -0.900 54.271 55.300 -0.216 0.000 0.849 40 M CB 2.382 34.880 32.600 -0.170 0.000 1.695 40 M HN -0.216 nan 8.290 nan 0.000 0.481 41 R N 1.611 122.055 120.500 -0.093 0.000 2.485 41 R HA -0.003 4.356 4.340 0.031 0.000 0.304 41 R C -0.324 175.993 176.300 0.028 0.000 0.934 41 R CA 2.136 58.222 56.100 -0.024 0.000 1.102 41 R CB -0.486 29.829 30.300 0.024 0.000 0.906 41 R HN 1.022 nan 8.270 nan 0.000 0.407 42 N N 0.742 119.502 118.700 0.100 0.000 2.965 42 N HA -0.186 4.572 4.740 0.031 0.000 0.232 42 N C -1.407 174.228 175.510 0.208 0.000 0.913 42 N CA 0.676 53.841 53.050 0.191 0.000 0.981 42 N CB -0.529 38.043 38.487 0.141 0.000 1.077 42 N HN 0.230 nan 8.380 nan 0.000 0.589 43 V N 0.698 120.660 119.914 0.079 0.000 2.349 43 V HA 0.477 4.615 4.120 0.031 0.000 0.284 43 V C -0.377 175.679 176.094 -0.063 0.000 1.014 43 V CA -0.520 61.808 62.300 0.047 0.000 0.826 43 V CB 0.308 32.092 31.823 -0.066 0.000 1.009 43 V HN 0.153 nan 8.190 nan 0.000 0.431 44 W N 4.113 125.407 121.300 -0.011 0.000 2.655 44 W HA 0.814 5.482 4.660 0.013 0.000 0.358 44 W C -0.276 176.259 176.519 0.026 0.000 1.100 44 W CA -0.780 56.567 57.345 0.002 0.000 1.195 44 W CB 1.605 31.067 29.460 0.003 0.000 1.403 44 W HN 0.407 nan 8.180 nan 0.000 0.589 45 I N 2.329 123.077 120.570 0.297 0.000 2.619 45 I HA 0.489 4.678 4.170 0.031 0.000 0.292 45 I C -1.415 174.894 176.117 0.320 0.000 1.100 45 I CA -0.890 60.564 61.300 0.257 0.000 1.043 45 I CB 1.245 39.342 38.000 0.162 0.000 1.239 45 I HN 0.305 nan 8.210 nan 0.000 0.420 46 I N 9.372 130.111 120.570 0.281 0.000 2.405 46 I HA 0.330 4.519 4.170 0.031 0.000 0.280 46 I C -2.064 174.221 176.117 0.281 0.000 1.027 46 I CA -1.687 59.766 61.300 0.256 0.000 1.161 46 I CB 1.748 39.821 38.000 0.121 0.000 1.300 46 I HN 0.376 nan 8.210 nan 0.000 0.463 47 P HA 0.094 nan 4.420 nan 0.000 0.232 47 P C -0.560 176.808 177.300 0.113 0.000 1.738 47 P CA 0.288 63.628 63.100 0.400 0.000 0.948 47 P CB 0.083 32.041 31.700 0.430 0.000 1.943 48 E N 0.928 121.137 120.200 0.014 0.000 2.359 48 E HA 0.368 4.737 4.350 0.031 0.000 0.266 48 E C 0.249 176.758 176.600 -0.152 0.000 0.920 48 E CA -1.130 55.203 56.400 -0.113 0.000 0.788 48 E CB 1.606 31.197 29.700 -0.183 0.000 1.279 48 E HN 0.107 nan 8.360 nan 0.000 0.438 49 R N 1.594 121.989 120.500 -0.174 0.000 2.570 49 R HA 0.065 4.424 4.340 0.031 0.000 0.277 49 R C 0.326 176.632 176.300 0.009 0.000 1.039 49 R CA -0.185 55.866 56.100 -0.082 0.000 1.065 49 R CB -0.205 30.012 30.300 -0.137 0.000 0.964 49 R HN 0.371 nan 8.270 nan 0.000 0.428 50 N N 1.963 120.739 118.700 0.127 0.000 2.421 50 N HA -0.043 4.715 4.740 0.031 0.000 0.260 50 N C 0.347 176.016 175.510 0.265 0.000 1.173 50 N CA 0.166 53.313 53.050 0.160 0.000 0.960 50 N CB 0.498 39.092 38.487 0.178 0.000 1.273 50 N HN 0.498 nan 8.380 nan 0.000 0.497 51 T N 0.371 115.046 114.554 0.203 0.000 3.129 51 T HA 0.194 4.563 4.350 0.031 0.000 0.251 51 T C 1.202 176.014 174.700 0.186 0.000 1.117 51 T CA -0.258 61.999 62.100 0.261 0.000 1.034 51 T CB -0.240 68.716 68.868 0.147 0.000 0.968 51 T HN 0.378 nan 8.240 nan 0.000 0.526 52 I N 2.723 123.393 120.570 0.166 0.000 2.845 52 I HA 0.177 4.366 4.170 0.031 0.000 0.290 52 I C 1.479 177.613 176.117 0.028 0.000 1.202 52 I CA 1.221 62.598 61.300 0.127 0.000 1.406 52 I CB -0.415 37.717 38.000 0.219 0.000 1.383 52 I HN 0.574 nan 8.210 nan 0.000 0.549 53 G N 3.832 112.612 108.800 -0.033 0.000 2.246 53 G HA2 -0.236 3.743 3.960 0.031 0.000 0.273 53 G HA3 -0.236 3.743 3.960 0.031 0.000 0.273 53 G C 0.145 175.029 174.900 -0.026 0.000 1.055 53 G CA 0.403 45.453 45.100 -0.082 0.000 0.851 53 G HN 0.899 nan 8.290 nan 0.000 0.500 54 T N -3.167 111.411 114.554 0.040 0.000 2.888 54 T HA 0.738 5.107 4.350 0.031 0.000 0.288 54 T C -1.198 173.558 174.700 0.093 0.000 1.063 54 T CA -0.619 61.522 62.100 0.068 0.000 1.010 54 T CB 3.111 72.073 68.868 0.157 0.000 1.214 54 T HN -0.012 nan 8.240 nan 0.000 0.533 55 D N 0.830 121.290 120.400 0.100 0.000 2.619 55 D HA 0.399 5.058 4.640 0.031 0.000 0.241 55 D C -1.846 174.555 176.300 0.168 0.000 1.087 55 D CA -1.905 52.152 54.000 0.094 0.000 0.851 55 D CB 1.994 42.821 40.800 0.045 0.000 1.474 55 D HN 0.200 nan 8.370 nan 0.000 0.478 56 P HA -0.234 nan 4.420 nan 0.000 0.218 56 P C 1.481 178.909 177.300 0.214 0.000 1.154 56 P CA 1.780 64.988 63.100 0.179 0.000 0.872 56 P CB 0.215 31.957 31.700 0.070 0.000 0.790 57 S N -1.171 114.595 115.700 0.110 0.000 2.419 57 S HA -0.211 4.278 4.470 0.031 0.000 0.235 57 S C 1.670 176.297 174.600 0.044 0.000 1.019 57 S CA 1.516 59.751 58.200 0.059 0.000 0.982 57 S CB -1.306 61.898 63.200 0.007 0.000 0.789 57 S HN 0.107 nan 8.310 nan 0.000 0.490 58 D N 0.913 121.345 120.400 0.054 0.000 2.265 58 D HA -0.059 4.599 4.640 0.031 0.000 0.208 58 D C 1.099 177.327 176.300 -0.120 0.000 0.977 58 D CA 0.951 54.906 54.000 -0.076 0.000 0.871 58 D CB -0.411 40.307 40.800 -0.138 0.000 0.925 58 D HN 0.578 nan 8.370 nan 0.000 0.485 59 F N 0.849 120.826 119.950 0.046 0.000 2.710 59 F HA 0.027 4.570 4.527 0.027 0.000 0.298 59 F C 0.830 176.676 175.800 0.077 0.000 1.137 59 F CA 0.056 58.126 58.000 0.115 0.000 1.444 59 F CB 0.230 39.266 39.000 0.059 0.000 1.111 59 F HN -0.305 nan 8.300 nan 0.000 0.580 60 D N 2.589 123.034 120.400 0.075 0.000 2.350 60 D HA 0.101 4.759 4.640 0.031 0.000 0.249 60 D C -2.223 173.914 176.300 -0.271 0.000 1.119 60 D CA -1.687 52.283 54.000 -0.050 0.000 0.886 60 D CB 0.423 41.188 40.800 -0.058 0.000 1.195 60 D HN -0.041 nan 8.370 nan 0.000 0.437 61 P HA 0.072 nan 4.420 nan 0.000 0.262 61 P C -2.395 174.688 177.300 -0.362 0.000 1.199 61 P CA -0.963 61.937 63.100 -0.334 0.000 0.763 61 P CB -0.282 31.325 31.700 -0.155 0.000 0.790 62 P HA 0.057 nan 4.420 nan 0.000 0.269 62 P C 0.076 177.264 177.300 -0.187 0.000 1.252 62 P CA -0.041 62.865 63.100 -0.324 0.000 0.780 62 P CB 0.307 31.793 31.700 -0.357 0.000 0.829 63 A N 3.061 125.800 122.820 -0.134 0.000 3.030 63 A HA 0.409 4.748 4.320 0.031 0.000 0.273 63 A C 1.257 178.799 177.584 -0.070 0.000 1.841 63 A CA 0.745 52.731 52.037 -0.085 0.000 1.479 63 A CB -1.634 17.326 19.000 -0.067 0.000 1.048 63 A HN 0.669 nan 8.150 nan 0.000 0.612 64 S N -1.075 114.584 115.700 -0.068 0.000 2.883 64 S HA 0.560 5.049 4.470 0.031 0.000 0.227 64 S C -0.073 174.506 174.600 -0.036 0.000 0.779 64 S CA 0.596 58.767 58.200 -0.048 0.000 1.232 64 S CB -0.935 62.231 63.200 -0.056 0.000 1.314 64 S HN 2.239 nan 8.310 nan 0.000 0.554 65 L N 1.122 122.324 121.223 -0.035 0.000 3.206 65 L HA 0.727 5.086 4.340 0.031 0.000 0.260 65 L C -0.450 176.415 176.870 -0.008 0.000 0.959 65 L CA -0.372 54.462 54.840 -0.010 0.000 1.061 65 L CB -0.190 41.867 42.059 -0.002 0.000 1.760 65 L HN 0.666 nan 8.230 nan 0.000 0.495 66 E N 1.372 121.580 120.200 0.014 0.000 2.418 66 E HA 0.274 4.642 4.350 0.031 0.000 0.261 66 E C 0.143 176.762 176.600 0.032 0.000 1.070 66 E CA -0.010 56.403 56.400 0.022 0.000 0.931 66 E CB 0.806 30.529 29.700 0.038 0.000 0.954 66 E HN 0.776 nan 8.360 nan 0.000 0.439 67 N N 0.945 119.663 118.700 0.030 0.000 2.411 67 N HA 0.276 5.035 4.740 0.031 0.000 0.259 67 N C 0.329 175.926 175.510 0.145 0.000 1.103 67 N CA 1.103 54.172 53.050 0.032 0.000 0.954 67 N CB 0.957 39.423 38.487 -0.035 0.000 1.085 67 N HN 0.774 nan 8.380 nan 0.000 0.485 68 G N 1.337 110.233 108.800 0.159 0.000 2.316 68 G HA2 -0.288 3.691 3.960 0.031 0.000 0.203 68 G HA3 -0.288 3.691 3.960 0.031 0.000 0.203 68 G C 1.031 176.076 174.900 0.242 0.000 0.999 68 G CA 0.401 45.628 45.100 0.210 0.000 0.649 68 G HN 0.653 nan 8.290 nan 0.000 0.489 69 S N 1.389 117.199 115.700 0.183 0.000 2.500 69 S HA 0.023 4.511 4.470 0.031 0.000 0.210 69 S C 2.337 177.131 174.600 0.324 0.000 1.101 69 S CA 2.503 60.827 58.200 0.207 0.000 1.272 69 S CB -0.900 62.381 63.200 0.136 0.000 1.071 69 S HN 1.617 nan 8.310 nan 0.000 0.397 70 S N 0.842 116.703 115.700 0.268 0.000 2.540 70 S HA 0.696 5.184 4.470 0.031 0.000 0.218 70 S C 0.192 174.974 174.600 0.302 0.000 0.977 70 S CA -0.110 58.292 58.200 0.337 0.000 0.918 70 S CB -0.050 63.297 63.200 0.244 0.000 0.806 70 S HN 1.003 nan 8.310 nan 0.000 0.496 71 A N 0.482 123.348 122.820 0.077 0.000 2.594 71 A HA 0.718 5.057 4.320 0.031 0.000 0.295 71 A C -2.013 175.094 177.584 -0.794 0.000 1.071 71 A CA -0.693 51.133 52.037 -0.351 0.000 0.685 71 A CB 1.144 20.099 19.000 -0.075 0.000 1.285 71 A HN 0.454 nan 8.150 nan 0.000 0.405 72 Y N 0.608 119.983 120.300 -1.542 0.000 2.386 72 Y HA 0.670 5.238 4.550 0.029 0.000 0.334 72 Y C -1.903 173.412 175.900 -0.975 0.000 1.002 72 Y CA -0.834 56.526 58.100 -1.234 0.000 1.068 72 Y CB 1.436 38.832 38.460 -1.773 0.000 1.203 72 Y HN 0.630 nan 8.280 nan 0.000 0.443 73 Y N 3.913 123.660 120.300 -0.921 0.000 2.429 73 Y HA 0.526 5.097 4.550 0.034 0.000 0.342 73 Y C -0.569 174.922 175.900 -0.683 0.000 1.004 73 Y CA -0.822 56.921 58.100 -0.594 0.000 1.075 73 Y CB 1.931 40.173 38.460 -0.362 0.000 1.214 73 Y HN 0.551 nan 8.280 nan 0.000 0.455 74 D N 3.557 123.845 120.400 -0.187 0.000 2.362 74 D HA 0.137 4.796 4.640 0.031 0.000 0.228 74 D C -2.379 173.988 176.300 0.112 0.000 1.326 74 D CA -1.614 52.342 54.000 -0.072 0.000 0.927 74 D CB 1.488 42.264 40.800 -0.039 0.000 1.501 74 D HN 0.182 nan 8.370 nan 0.000 0.519 75 P HA -0.045 nan 4.420 nan 0.000 0.231 75 P C 0.561 177.869 177.300 0.013 0.000 1.158 75 P CA 0.444 63.599 63.100 0.091 0.000 0.763 75 P CB 0.520 32.267 31.700 0.079 0.000 0.805 76 N N -1.206 117.526 118.700 0.053 0.000 2.392 76 N HA -0.047 4.712 4.740 0.031 0.000 0.177 76 N C 0.567 176.117 175.510 0.067 0.000 1.066 76 N CA -0.073 52.999 53.050 0.037 0.000 0.895 76 N CB -0.376 38.139 38.487 0.047 0.000 0.988 76 N HN 0.232 nan 8.380 nan 0.000 0.457 77 Y N 2.074 122.378 120.300 0.007 0.000 2.620 77 Y HA 0.091 4.656 4.550 0.026 0.000 0.330 77 Y C 0.947 176.823 175.900 -0.040 0.000 1.186 77 Y CA -0.510 57.596 58.100 0.011 0.000 1.467 77 Y CB 0.268 38.761 38.460 0.055 0.000 1.262 77 Y HN 0.036 nan 8.280 nan 0.000 0.550 78 L N 5.066 125.841 121.223 -0.746 0.000 3.730 78 L HA -0.273 4.086 4.340 0.031 0.000 0.410 78 L C 0.852 177.504 176.870 -0.364 0.000 1.234 78 L CA 1.825 56.218 54.840 -0.745 0.000 0.911 78 L CB -1.839 39.537 42.059 -1.139 0.000 1.942 78 L HN 0.972 nan 8.230 nan 0.000 0.860 79 T N -5.954 108.470 114.554 -0.217 0.000 2.990 79 T HA 0.300 4.669 4.350 0.031 0.000 0.250 79 T C 0.808 175.452 174.700 -0.093 0.000 1.041 79 T CA 0.533 62.554 62.100 -0.132 0.000 1.010 79 T CB 0.163 68.978 68.868 -0.088 0.000 1.003 79 T HN 0.664 nan 8.240 nan 0.000 0.499 80 T N -0.533 113.961 114.554 -0.101 0.000 2.918 80 T HA 0.449 4.817 4.350 0.031 0.000 0.286 80 T C 0.148 174.771 174.700 -0.129 0.000 1.026 80 T CA -0.628 61.428 62.100 -0.073 0.000 1.031 80 T CB 1.782 70.629 68.868 -0.035 0.000 1.046 80 T HN -0.223 nan 8.240 nan 0.000 0.479 81 D N 1.337 121.675 120.400 -0.103 0.000 2.190 81 D HA -0.077 4.582 4.640 0.031 0.000 0.200 81 D C 2.233 178.441 176.300 -0.154 0.000 0.992 81 D CA 1.792 55.685 54.000 -0.179 0.000 0.854 81 D CB -0.535 40.298 40.800 0.056 0.000 0.936 81 D HN 0.771 nan 8.370 nan 0.000 0.462 82 A N 0.783 123.568 122.820 -0.059 0.000 1.877 82 A HA -0.210 4.128 4.320 0.031 0.000 0.216 82 A C 2.044 179.606 177.584 -0.037 0.000 1.186 82 A CA 1.556 53.581 52.037 -0.021 0.000 0.620 82 A CB -0.505 18.498 19.000 0.005 0.000 0.822 82 A HN 0.249 nan 8.150 nan 0.000 0.443 83 E N -0.065 120.098 120.200 -0.062 0.000 2.152 83 E HA -0.144 4.225 4.350 0.031 0.000 0.192 83 E C 1.953 178.510 176.600 -0.071 0.000 0.983 83 E CA 1.178 57.551 56.400 -0.045 0.000 0.818 83 E CB -0.139 29.511 29.700 -0.084 0.000 0.758 83 E HN 0.589 nan 8.360 nan 0.000 0.467 84 K N 0.755 121.035 120.400 -0.200 0.000 2.148 84 K HA -0.148 4.191 4.320 0.031 0.000 0.204 84 K C 1.731 178.249 176.600 -0.137 0.000 1.050 84 K CA 1.376 57.514 56.287 -0.249 0.000 0.942 84 K CB -0.024 32.058 32.500 -0.697 0.000 0.724 84 K HN 0.029 nan 8.250 nan 0.000 0.446 85 D N 0.868 121.197 120.400 -0.119 0.000 2.117 85 D HA -0.092 4.567 4.640 0.031 0.000 0.198 85 D C 1.906 178.224 176.300 0.030 0.000 0.982 85 D CA 1.058 55.066 54.000 0.013 0.000 0.828 85 D CB 0.291 41.127 40.800 0.059 0.000 0.967 85 D HN 0.040 nan 8.370 nan 0.000 0.464 86 R N -0.862 119.666 120.500 0.047 0.000 2.070 86 R HA -0.165 4.193 4.340 0.031 0.000 0.233 86 R C 2.309 178.677 176.300 0.112 0.000 1.137 86 R CA 1.301 57.446 56.100 0.074 0.000 0.945 86 R CB -0.758 29.596 30.300 0.090 0.000 0.845 86 R HN 0.347 nan 8.270 nan 0.000 0.430 87 Y N 1.861 122.177 120.300 0.026 0.000 2.165 87 Y HA -0.247 4.317 4.550 0.022 0.000 0.286 87 Y C 2.097 178.042 175.900 0.075 0.000 1.155 87 Y CA 1.395 59.535 58.100 0.067 0.000 1.164 87 Y CB -0.420 38.068 38.460 0.048 0.000 0.978 87 Y HN 0.006 nan 8.280 nan 0.000 0.513 88 L N 0.994 122.161 121.223 -0.093 0.000 2.017 88 L HA -0.165 4.194 4.340 0.031 0.000 0.208 88 L C 2.115 178.902 176.870 -0.138 0.000 1.073 88 L CA 2.036 56.760 54.840 -0.194 0.000 0.745 88 L CB -0.820 41.141 42.059 -0.163 0.000 0.894 88 L HN 0.132 nan 8.230 nan 0.000 0.432 89 K N -1.341 119.022 120.400 -0.062 0.000 2.211 89 K HA -0.067 4.271 4.320 0.031 0.000 0.203 89 K C 1.792 178.385 176.600 -0.013 0.000 1.050 89 K CA 1.510 57.780 56.287 -0.029 0.000 0.945 89 K CB -0.192 32.306 32.500 -0.004 0.000 0.732 89 K HN 0.410 nan 8.250 nan 0.000 0.451 90 T N 0.351 114.897 114.554 -0.014 0.000 2.896 90 T HA -0.072 4.297 4.350 0.031 0.000 0.263 90 T C 1.858 176.578 174.700 0.033 0.000 1.050 90 T CA 1.386 63.495 62.100 0.016 0.000 1.140 90 T CB -0.139 68.758 68.868 0.049 0.000 0.877 90 T HN 0.211 nan 8.240 nan 0.000 0.457 91 T N 2.611 117.146 114.554 -0.032 0.000 2.821 91 T HA 0.038 4.407 4.350 0.031 0.000 0.267 91 T C 1.952 176.747 174.700 0.158 0.000 1.046 91 T CA 0.579 62.710 62.100 0.052 0.000 1.139 91 T CB -0.216 68.594 68.868 -0.095 0.000 0.871 91 T HN 0.202 nan 8.240 nan 0.000 0.454 92 I N 1.478 122.079 120.570 0.052 0.000 2.179 92 I HA -0.144 4.045 4.170 0.031 0.000 0.242 92 I C 2.468 178.641 176.117 0.093 0.000 1.088 92 I CA 1.504 62.831 61.300 0.046 0.000 1.357 92 I CB -0.914 37.067 38.000 -0.032 0.000 1.051 92 I HN 0.266 nan 8.210 nan 0.000 0.409 93 K N 1.116 121.556 120.400 0.067 0.000 2.063 93 K HA -0.155 4.184 4.320 0.031 0.000 0.208 93 K C 2.217 178.880 176.600 0.105 0.000 1.048 93 K CA 1.206 57.540 56.287 0.079 0.000 0.928 93 K CB -0.041 32.509 32.500 0.083 0.000 0.713 93 K HN 0.256 nan 8.250 nan 0.000 0.442 94 L N -0.324 120.954 121.223 0.092 0.000 2.141 94 L HA -0.123 4.236 4.340 0.031 0.000 0.209 94 L C 2.176 179.011 176.870 -0.059 0.000 1.094 94 L CA 0.915 55.766 54.840 0.019 0.000 0.763 94 L CB -0.384 41.639 42.059 -0.061 0.000 0.908 94 L HN 0.144 nan 8.230 nan 0.000 0.437 95 F N 0.734 120.632 119.950 -0.086 0.000 2.186 95 F HA -0.175 4.344 4.527 -0.013 0.000 0.299 95 F C 2.527 178.296 175.800 -0.051 0.000 1.090 95 F CA 1.426 59.370 58.000 -0.093 0.000 1.307 95 F CB -0.149 38.791 39.000 -0.101 0.000 1.019 95 F HN -0.083 nan 8.300 nan 0.000 0.489 96 K N -0.279 120.208 120.400 0.145 0.000 2.097 96 K HA -0.188 4.151 4.320 0.031 0.000 0.205 96 K C 2.136 178.779 176.600 0.072 0.000 1.050 96 K CA 1.272 57.607 56.287 0.080 0.000 0.938 96 K CB -0.232 32.295 32.500 0.045 0.000 0.718 96 K HN 0.133 nan 8.250 nan 0.000 0.442 97 R N 1.509 122.051 120.500 0.070 0.000 2.081 97 R HA -0.083 4.275 4.340 0.031 0.000 0.235 97 R C 2.112 178.522 176.300 0.183 0.000 1.131 97 R CA 1.253 57.410 56.100 0.094 0.000 0.960 97 R CB -0.232 30.105 30.300 0.060 0.000 0.856 97 R HN 0.109 nan 8.270 nan 0.000 0.436 98 I N 0.938 121.541 120.570 0.056 0.000 2.286 98 I HA -0.245 3.943 4.170 0.031 0.000 0.248 98 I C 1.823 178.068 176.117 0.213 0.000 1.115 98 I CA 1.200 62.556 61.300 0.094 0.000 1.392 98 I CB -0.389 37.521 38.000 -0.150 0.000 1.065 98 I HN 0.288 nan 8.210 nan 0.000 0.418 99 N N 0.449 119.218 118.700 0.114 0.000 2.512 99 N HA -0.125 4.634 4.740 0.031 0.000 0.183 99 N C 1.878 177.424 175.510 0.060 0.000 1.073 99 N CA 1.161 54.259 53.050 0.080 0.000 0.911 99 N CB -0.038 38.486 38.487 0.061 0.000 0.964 99 N HN 0.339 nan 8.380 nan 0.000 0.447 100 S N -1.589 114.159 115.700 0.080 0.000 2.522 100 S HA 0.000 4.489 4.470 0.031 0.000 0.227 100 S C 0.588 175.144 174.600 -0.073 0.000 0.986 100 S CA -0.171 58.038 58.200 0.015 0.000 0.929 100 S CB -0.147 63.070 63.200 0.029 0.000 0.769 100 S HN 0.245 nan 8.310 nan 0.000 0.529 101 N N 1.258 119.881 118.700 -0.127 0.000 2.321 101 N HA 0.360 5.119 4.740 0.031 0.000 0.299 101 N C -2.607 172.808 175.510 -0.159 0.000 1.048 101 N CA -2.013 50.835 53.050 -0.336 0.000 0.836 101 N CB 2.170 40.014 38.487 -1.072 0.000 1.269 101 N HN -0.179 nan 8.380 nan 0.000 0.486 102 P HA -0.118 nan 4.420 nan 0.000 0.217 102 P C 0.812 178.115 177.300 0.003 0.000 1.148 102 P CA 1.505 64.577 63.100 -0.047 0.000 0.828 102 P CB 0.272 31.941 31.700 -0.052 0.000 0.783 103 A N -0.511 122.301 122.820 -0.013 0.000 1.930 103 A HA -0.032 4.306 4.320 0.031 0.000 0.217 103 A C 2.442 180.148 177.584 0.203 0.000 1.175 103 A CA 1.929 54.026 52.037 0.100 0.000 0.627 103 A CB -1.713 17.341 19.000 0.090 0.000 0.815 103 A HN 0.291 nan 8.150 nan 0.000 0.443 104 G N -0.723 108.194 108.800 0.195 0.000 2.430 104 G HA2 -0.107 3.872 3.960 0.031 0.000 0.216 104 G HA3 -0.107 3.872 3.960 0.031 0.000 0.216 104 G C 1.380 176.334 174.900 0.090 0.000 1.146 104 G CA 0.812 46.041 45.100 0.214 0.000 0.793 104 G HN 0.623 nan 8.290 nan 0.000 0.537 105 E N 0.036 120.280 120.200 0.072 0.000 2.058 105 E HA -0.117 4.252 4.350 0.031 0.000 0.194 105 E C 2.694 179.313 176.600 0.031 0.000 0.997 105 E CA 1.145 57.568 56.400 0.038 0.000 0.801 105 E CB -0.105 29.612 29.700 0.028 0.000 0.746 105 E HN 0.297 nan 8.360 nan 0.000 0.450 106 V N 1.349 121.318 119.914 0.092 0.000 2.490 106 V HA -0.230 3.909 4.120 0.031 0.000 0.250 106 V C 2.252 178.403 176.094 0.096 0.000 1.061 106 V CA 1.280 63.669 62.300 0.149 0.000 1.064 106 V CB -0.390 31.589 31.823 0.260 0.000 0.670 106 V HN 0.242 nan 8.190 nan 0.000 0.461 107 L N -0.301 120.887 121.223 -0.059 0.000 2.056 107 L HA -0.074 4.285 4.340 0.031 0.000 0.207 107 L C 2.148 178.819 176.870 -0.330 0.000 1.078 107 L CA 1.837 56.338 54.840 -0.565 0.000 0.749 107 L CB -0.486 41.175 42.059 -0.664 0.000 0.901 107 L HN 0.189 nan 8.230 nan 0.000 0.433 108 L N -1.062 120.055 121.223 -0.177 0.000 2.093 108 L HA -0.180 4.179 4.340 0.031 0.000 0.208 108 L C 2.634 179.387 176.870 -0.196 0.000 1.085 108 L CA 1.150 55.918 54.840 -0.119 0.000 0.755 108 L CB -0.610 41.434 42.059 -0.024 0.000 0.904 108 L HN 0.394 nan 8.230 nan 0.000 0.435 109 Q N -0.189 119.459 119.800 -0.254 0.000 2.030 109 Q HA -0.216 4.143 4.340 0.031 0.000 0.204 109 Q C 2.197 177.686 176.000 -0.852 0.000 0.986 109 Q CA 1.400 56.847 55.803 -0.593 0.000 0.843 109 Q CB -0.055 28.458 28.738 -0.375 0.000 0.904 109 Q HN 0.398 nan 8.270 nan 0.000 0.420 110 E N 0.509 120.506 120.200 -0.337 0.000 2.085 110 E HA -0.170 4.199 4.350 0.031 0.000 0.194 110 E C 2.032 178.639 176.600 0.011 0.000 0.994 110 E CA 0.804 57.171 56.400 -0.055 0.000 0.801 110 E CB -0.181 29.556 29.700 0.062 0.000 0.743 110 E HN 0.338 nan 8.360 nan 0.000 0.453 111 I N 0.765 121.287 120.570 -0.081 0.000 2.226 111 I HA -0.204 3.985 4.170 0.031 0.000 0.245 111 I C 2.454 178.598 176.117 0.044 0.000 1.100 111 I CA 1.043 62.343 61.300 0.001 0.000 1.374 111 I CB -1.042 36.938 38.000 -0.032 0.000 1.057 111 I HN 0.033 nan 8.210 nan 0.000 0.413 112 S N -0.183 115.483 115.700 -0.057 0.000 2.423 112 S HA -0.140 4.348 4.470 0.031 0.000 0.231 112 S C 1.823 176.556 174.600 0.222 0.000 1.014 112 S CA 0.955 59.165 58.200 0.015 0.000 0.965 112 S CB -0.126 63.028 63.200 -0.077 0.000 0.785 112 S HN 0.371 nan 8.310 nan 0.000 0.495 113 Y N 0.686 121.107 120.300 0.201 0.000 2.500 113 Y HA 0.495 5.071 4.550 0.043 0.000 0.270 113 Y C 1.612 177.777 175.900 0.442 0.000 1.134 113 Y CA -0.648 57.622 58.100 0.284 0.000 1.293 113 Y CB -0.963 37.637 38.460 0.234 0.000 1.063 113 Y HN 0.234 nan 8.280 nan 0.000 0.534 114 A N 1.482 124.586 122.820 0.474 0.000 3.029 114 A HA 0.089 4.428 4.320 0.031 0.000 0.251 114 A C 0.440 178.140 177.584 0.193 0.000 1.749 114 A CA -0.329 51.893 52.037 0.307 0.000 1.386 114 A CB -1.265 17.934 19.000 0.332 0.000 1.043 114 A HN 0.203 nan 8.150 nan 0.000 0.638 115 K N 1.392 121.945 120.400 0.256 0.000 2.368 115 K HA 0.236 4.575 4.320 0.031 0.000 0.282 115 K C -2.679 174.085 176.600 0.272 0.000 1.035 115 K CA -1.408 54.992 56.287 0.188 0.000 0.973 115 K CB 0.333 32.841 32.500 0.012 0.000 0.957 115 K HN 0.232 nan 8.250 nan 0.000 0.474 116 P HA -0.077 nan 4.420 nan 0.000 0.271 116 P C -0.851 176.616 177.300 0.278 0.000 1.218 116 P CA -0.174 63.063 63.100 0.229 0.000 0.780 116 P CB 0.289 32.086 31.700 0.163 0.000 0.901 117 Y N 2.607 122.946 120.300 0.065 0.000 2.683 117 Y HA 0.017 4.583 4.550 0.027 0.000 0.340 117 Y C 0.438 176.252 175.900 -0.143 0.000 1.245 117 Y CA 0.332 58.209 58.100 -0.372 0.000 1.485 117 Y CB 0.065 38.442 38.460 -0.140 0.000 1.328 117 Y HN 0.181 nan 8.280 nan 0.000 0.603 118 L N 6.895 127.678 121.223 -0.733 0.000 2.423 118 L HA 0.406 4.765 4.340 0.031 0.000 0.249 118 L C 0.604 177.338 176.870 -0.226 0.000 1.276 118 L CA 0.326 54.925 54.840 -0.403 0.000 1.199 118 L CB -1.229 40.509 42.059 -0.534 0.000 1.407 118 L HN 0.906 nan 8.230 nan 0.000 0.410 119 G N 1.232 110.030 108.800 -0.003 0.000 2.359 119 G HA2 0.173 4.151 3.960 0.031 0.000 0.293 119 G HA3 0.173 4.151 3.960 0.031 0.000 0.293 119 G C -1.721 173.083 174.900 -0.161 0.000 1.300 119 G CA -0.367 44.768 45.100 0.058 0.000 0.888 119 G HN 0.529 nan 8.290 nan 0.000 0.541 120 N N -2.382 116.015 118.700 -0.506 0.000 3.526 120 N HA 0.503 5.262 4.740 0.031 0.000 0.328 120 N C 0.647 175.559 175.510 -0.998 0.000 1.601 120 N CA 0.163 52.443 53.050 -1.283 0.000 0.834 120 N CB 0.665 38.970 38.487 -0.303 0.000 1.983 120 N HN 0.559 nan 8.380 nan 0.000 0.579 121 E N -0.928 118.858 120.200 -0.691 0.000 2.153 121 E HA -0.127 4.242 4.350 0.031 0.000 0.194 121 E C 0.185 176.375 176.600 -0.685 0.000 0.988 121 E CA 1.725 57.832 56.400 -0.488 0.000 0.811 121 E CB -0.280 29.106 29.700 -0.523 0.000 0.746 121 E HN 0.664 nan 8.360 nan 0.000 0.466 122 H N -1.126 117.680 119.070 -0.440 0.000 2.519 122 H HA 0.255 4.828 4.556 0.030 0.000 0.289 122 H C -0.321 174.865 175.328 -0.236 0.000 1.040 122 H CA 0.619 56.478 56.048 -0.315 0.000 1.165 122 H CB 0.202 29.760 29.762 -0.341 0.000 1.462 122 H HN 0.041 nan 8.280 nan 0.000 0.555 123 T N -2.580 111.867 114.554 -0.177 0.000 2.912 123 T HA 0.399 4.767 4.350 0.031 0.000 0.288 123 T C -2.789 171.811 174.700 -0.166 0.000 1.030 123 T CA -2.786 59.192 62.100 -0.202 0.000 1.020 123 T CB 1.977 70.744 68.868 -0.167 0.000 1.056 123 T HN -0.215 nan 8.240 nan 0.000 0.480 124 P HA 0.097 nan 4.420 nan 0.000 0.258 124 P C 0.980 178.244 177.300 -0.060 0.000 1.172 124 P CA -0.102 62.930 63.100 -0.114 0.000 0.762 124 P CB 0.194 31.821 31.700 -0.122 0.000 0.764 125 I N 3.948 124.492 120.570 -0.043 0.000 2.248 125 I HA -0.282 3.907 4.170 0.031 0.000 0.248 125 I C 1.536 177.651 176.117 -0.004 0.000 1.107 125 I CA 1.557 62.854 61.300 -0.004 0.000 1.373 125 I CB -0.007 37.987 38.000 -0.010 0.000 1.055 125 I HN 0.362 nan 8.210 nan 0.000 0.418 126 N N 1.313 119.992 118.700 -0.035 0.000 2.421 126 N HA -0.079 4.680 4.740 0.031 0.000 0.201 126 N C -0.205 175.237 175.510 -0.113 0.000 1.198 126 N CA 0.153 53.168 53.050 -0.058 0.000 0.838 126 N CB -0.180 38.281 38.487 -0.045 0.000 1.011 126 N HN 0.687 nan 8.380 nan 0.000 0.463 127 E N -1.058 119.074 120.200 -0.113 0.000 2.449 127 E HA 0.399 4.767 4.350 0.031 0.000 0.278 127 E C -1.586 174.947 176.600 -0.113 0.000 0.992 127 E CA -0.955 55.350 56.400 -0.159 0.000 0.807 127 E CB 0.742 30.404 29.700 -0.064 0.000 1.350 127 E HN -0.182 nan 8.360 nan 0.000 0.462 128 F N 1.264 121.168 119.950 -0.076 0.000 2.385 128 F HA 0.288 4.836 4.527 0.035 0.000 0.360 128 F C -0.227 175.460 175.800 -0.189 0.000 1.122 128 F CA -0.807 57.069 58.000 -0.207 0.000 1.090 128 F CB 0.959 39.780 39.000 -0.299 0.000 1.150 128 F HN 0.590 nan 8.300 nan 0.000 0.472 129 H N 5.614 124.637 119.070 -0.078 0.000 2.360 129 H HA 0.341 4.916 4.556 0.031 0.000 0.233 129 H C -1.863 173.364 175.328 -0.167 0.000 1.473 129 H CA -2.243 53.732 56.048 -0.123 0.000 1.352 129 H CB 0.865 30.582 29.762 -0.074 0.000 1.493 129 H HN 0.215 nan 8.280 nan 0.000 0.533 130 P HA -0.110 nan 4.420 nan 0.000 0.217 130 P C 0.006 177.136 177.300 -0.283 0.000 1.151 130 P CA 0.399 63.300 63.100 -0.332 0.000 0.828 130 P CB 0.594 32.023 31.700 -0.451 0.000 0.788 131 V N 1.223 120.919 119.914 -0.364 0.000 2.359 131 V HA 0.263 4.401 4.120 0.031 0.000 0.248 131 V C 0.583 176.497 176.094 -0.302 0.000 1.091 131 V CA 0.775 62.907 62.300 -0.279 0.000 1.103 131 V CB -1.040 30.645 31.823 -0.229 0.000 1.176 131 V HN 0.259 nan 8.190 nan 0.000 0.488 132 T N 3.522 117.968 114.554 -0.179 0.000 2.907 132 T HA 0.214 4.583 4.350 0.031 0.000 0.344 132 T C 0.705 175.354 174.700 -0.085 0.000 1.675 132 T CA -0.590 61.447 62.100 -0.105 0.000 1.076 132 T CB 1.305 70.145 68.868 -0.047 0.000 1.483 132 T HN 0.573 nan 8.240 nan 0.000 0.487 133 R N 0.939 121.390 120.500 -0.082 0.000 2.170 133 R HA -0.115 4.243 4.340 0.031 0.000 0.242 133 R C 1.809 178.037 176.300 -0.120 0.000 1.145 133 R CA 2.729 58.752 56.100 -0.128 0.000 0.984 133 R CB -0.617 29.577 30.300 -0.177 0.000 0.869 133 R HN 0.766 nan 8.270 nan 0.000 0.455 134 T N -3.552 110.967 114.554 -0.058 0.000 3.055 134 T HA -0.017 4.352 4.350 0.031 0.000 0.265 134 T C 1.481 176.179 174.700 -0.003 0.000 1.111 134 T CA 1.157 63.246 62.100 -0.018 0.000 1.118 134 T CB 0.206 69.097 68.868 0.040 0.000 0.909 134 T HN 0.417 nan 8.240 nan 0.000 0.501 135 T N -1.445 113.093 114.554 -0.027 0.000 2.986 135 T HA 0.358 4.727 4.350 0.031 0.000 0.264 135 T C 0.621 175.296 174.700 -0.042 0.000 0.964 135 T CA 0.125 62.212 62.100 -0.021 0.000 0.895 135 T CB 0.244 69.093 68.868 -0.031 0.000 1.163 135 T HN 0.543 nan 8.240 nan 0.000 0.517 136 S N 0.976 116.635 115.700 -0.068 0.000 2.595 136 S HA 0.840 5.329 4.470 0.031 0.000 0.281 136 S C -0.721 173.822 174.600 -0.095 0.000 1.117 136 S CA -0.447 57.707 58.200 -0.078 0.000 0.873 136 S CB 2.049 65.202 63.200 -0.078 0.000 1.108 136 S HN 0.897 nan 8.310 nan 0.000 0.477 137 V N -0.543 119.303 119.914 -0.114 0.000 2.960 137 V HA 0.705 4.844 4.120 0.031 0.000 0.315 137 V C -0.895 175.134 176.094 -0.109 0.000 1.087 137 V CA -1.101 61.125 62.300 -0.123 0.000 0.982 137 V CB 1.604 33.333 31.823 -0.157 0.000 1.039 137 V HN 0.881 nan 8.190 nan 0.000 0.437 138 N N 2.536 121.185 118.700 -0.086 0.000 2.498 138 N HA 0.700 5.459 4.740 0.031 0.000 0.287 138 N C -0.436 175.113 175.510 0.065 0.000 1.097 138 N CA -0.159 52.878 53.050 -0.022 0.000 0.973 138 N CB 1.651 40.114 38.487 -0.039 0.000 1.153 138 N HN 0.979 nan 8.380 nan 0.000 0.472 139 I N -2.649 118.004 120.570 0.139 0.000 3.042 139 I HA 0.623 4.812 4.170 0.031 0.000 0.310 139 I C -0.672 175.516 176.117 0.118 0.000 1.117 139 I CA -1.040 60.355 61.300 0.157 0.000 1.003 139 I CB 2.568 40.537 38.000 -0.052 0.000 1.228 139 I HN 0.185 nan 8.210 nan 0.000 0.443 140 K N 2.667 123.032 120.400 -0.059 0.000 2.545 140 K HA 0.467 4.806 4.320 0.031 0.000 0.252 140 K C -0.475 176.052 176.600 -0.122 0.000 0.948 140 K CA -0.403 55.725 56.287 -0.264 0.000 0.827 140 K CB 1.734 33.771 32.500 -0.771 0.000 1.128 140 K HN 0.943 nan 8.250 nan 0.000 0.429 141 S N 1.914 117.559 115.700 -0.091 0.000 2.634 141 S HA 0.053 4.542 4.470 0.031 0.000 0.261 141 S C 1.216 175.789 174.600 -0.045 0.000 1.271 141 S CA 0.192 58.363 58.200 -0.048 0.000 0.985 141 S CB 1.272 64.448 63.200 -0.040 0.000 0.968 141 S HN 0.716 nan 8.310 nan 0.000 0.568 142 S N -0.082 115.606 115.700 -0.020 0.000 2.419 142 S HA -0.110 4.378 4.470 0.031 0.000 0.233 142 S C 1.486 176.064 174.600 -0.036 0.000 1.016 142 S CA 1.150 59.340 58.200 -0.017 0.000 0.974 142 S CB -1.502 61.695 63.200 -0.005 0.000 0.786 142 S HN 1.076 nan 8.310 nan 0.000 0.492 143 T N -1.369 113.161 114.554 -0.040 0.000 3.206 143 T HA 0.324 4.693 4.350 0.031 0.000 0.253 143 T C 0.137 174.800 174.700 -0.061 0.000 1.042 143 T CA -0.174 61.900 62.100 -0.043 0.000 0.931 143 T CB -1.042 67.807 68.868 -0.032 0.000 1.029 143 T HN 0.416 nan 8.240 nan 0.000 0.564 144 N N -0.185 118.464 118.700 -0.084 0.000 2.725 144 N HA -0.126 4.632 4.740 0.031 0.000 0.249 144 N C -0.746 174.700 175.510 -0.106 0.000 1.103 144 N CA 0.577 53.555 53.050 -0.120 0.000 0.707 144 N CB -1.816 36.600 38.487 -0.119 0.000 1.043 144 N HN 0.452 nan 8.380 nan 0.000 0.553 145 V N 0.155 120.018 119.914 -0.084 0.000 2.406 145 V HA 0.233 4.371 4.120 0.031 0.000 0.272 145 V C 0.630 176.682 176.094 -0.070 0.000 1.043 145 V CA -0.367 61.895 62.300 -0.063 0.000 0.915 145 V CB 1.462 33.259 31.823 -0.043 0.000 0.988 145 V HN 0.081 nan 8.190 nan 0.000 0.466 146 K N 3.616 123.982 120.400 -0.057 0.000 2.205 146 K HA 0.673 5.011 4.320 0.031 0.000 0.279 146 K C 0.290 176.888 176.600 -0.003 0.000 1.027 146 K CA -0.057 56.213 56.287 -0.028 0.000 0.932 146 K CB 1.358 33.867 32.500 0.014 0.000 1.032 146 K HN 0.960 nan 8.250 nan 0.000 0.466 147 S N -0.376 115.330 115.700 0.010 0.000 2.873 147 S HA 0.743 5.232 4.470 0.031 0.000 0.303 147 S C -1.108 173.492 174.600 -0.000 0.000 1.222 147 S CA -0.814 57.386 58.200 0.001 0.000 0.923 147 S CB 1.018 64.210 63.200 -0.014 0.000 1.286 147 S HN 0.600 nan 8.310 nan 0.000 0.571 148 S N -0.070 115.618 115.700 -0.020 0.000 2.579 148 S HA 0.850 5.338 4.470 0.031 0.000 0.272 148 S C -0.858 173.712 174.600 -0.051 0.000 1.141 148 S CA -0.713 57.462 58.200 -0.041 0.000 0.843 148 S CB 1.040 64.215 63.200 -0.041 0.000 1.122 148 S HN 1.717 nan 8.310 nan 0.000 0.468 149 I N -0.889 119.630 120.570 -0.084 0.000 2.969 149 I HA 0.732 4.921 4.170 0.031 0.000 0.307 149 I C -0.793 175.283 176.117 -0.069 0.000 1.149 149 I CA -1.742 59.513 61.300 -0.076 0.000 1.008 149 I CB 1.908 39.831 38.000 -0.128 0.000 1.232 149 I HN 0.924 nan 8.210 nan 0.000 0.435 150 I N 2.516 123.074 120.570 -0.021 0.000 2.664 150 I HA 0.827 5.016 4.170 0.031 0.000 0.308 150 I C -0.948 175.176 176.117 0.012 0.000 0.984 150 I CA -0.716 60.580 61.300 -0.007 0.000 1.213 150 I CB 1.739 39.752 38.000 0.021 0.000 1.379 150 I HN 0.763 nan 8.210 nan 0.000 0.501 151 L N 1.677 122.918 121.223 0.030 0.000 2.801 151 L HA 0.650 5.009 4.340 0.031 0.000 0.264 151 L C -0.657 176.273 176.870 0.101 0.000 1.086 151 L CA -0.585 54.311 54.840 0.094 0.000 0.920 151 L CB 0.982 43.099 42.059 0.097 0.000 1.529 151 L HN 0.514 nan 8.230 nan 0.000 0.399 152 N N -0.092 118.690 118.700 0.137 0.000 2.591 152 N HA 0.399 5.157 4.740 0.031 0.000 0.200 152 N C -0.491 175.092 175.510 0.122 0.000 1.040 152 N CA 0.860 53.986 53.050 0.127 0.000 0.911 152 N CB 0.236 38.804 38.487 0.136 0.000 1.259 152 N HN 0.634 nan 8.380 nan 0.000 0.438 153 L N 0.647 121.954 121.223 0.140 0.000 2.408 153 L HA 0.632 4.991 4.340 0.031 0.000 0.268 153 L C -1.767 175.199 176.870 0.160 0.000 0.986 153 L CA -1.022 53.896 54.840 0.131 0.000 0.820 153 L CB 1.812 43.946 42.059 0.125 0.000 1.303 153 L HN -0.036 nan 8.230 nan 0.000 0.411 154 L N 5.513 126.815 121.223 0.132 0.000 2.333 154 L HA 0.753 5.111 4.340 0.031 0.000 0.280 154 L C -1.305 175.651 176.870 0.143 0.000 1.004 154 L CA -0.345 54.586 54.840 0.151 0.000 0.820 154 L CB 1.975 44.099 42.059 0.108 0.000 1.247 154 L HN 0.453 nan 8.230 nan 0.000 0.416 155 V N 6.505 126.529 119.914 0.184 0.000 2.394 155 V HA 0.501 4.640 4.120 0.031 0.000 0.282 155 V C 0.083 176.325 176.094 0.247 0.000 1.031 155 V CA -0.422 62.008 62.300 0.218 0.000 0.881 155 V CB 1.353 33.329 31.823 0.254 0.000 0.982 155 V HN 0.664 nan 8.190 nan 0.000 0.451 156 L N 3.128 124.494 121.223 0.238 0.000 2.319 156 L HA 0.766 5.125 4.340 0.031 0.000 0.267 156 L C 0.990 178.013 176.870 0.255 0.000 1.011 156 L CA -0.555 54.413 54.840 0.213 0.000 0.818 156 L CB 1.957 44.091 42.059 0.125 0.000 1.316 156 L HN 0.745 nan 8.230 nan 0.000 0.432 157 G N 0.267 109.135 108.800 0.113 0.000 2.653 157 G HA2 0.435 4.413 3.960 0.031 0.000 0.265 157 G HA3 0.435 4.413 3.960 0.031 0.000 0.265 157 G C -0.066 174.856 174.900 0.035 0.000 1.237 157 G CA -0.107 44.921 45.100 -0.121 0.000 0.946 157 G HN 0.806 nan 8.290 nan 0.000 0.522 158 A N -0.606 122.249 122.820 0.059 0.000 2.587 158 A HA 0.487 4.826 4.320 0.031 0.000 0.233 158 A C 1.255 178.948 177.584 0.182 0.000 1.049 158 A CA 0.714 52.835 52.037 0.139 0.000 0.754 158 A CB -0.307 18.802 19.000 0.182 0.000 0.977 158 A HN 1.343 nan 8.150 nan 0.000 0.509 159 G N 1.371 110.247 108.800 0.127 0.000 2.546 159 G HA2 0.419 4.397 3.960 0.031 0.000 0.239 159 G HA3 0.419 4.397 3.960 0.031 0.000 0.239 159 G C -0.970 173.882 174.900 -0.080 0.000 1.476 159 G CA 0.087 45.247 45.100 0.101 0.000 1.064 159 G HN 0.511 nan 8.290 nan 0.000 0.561 160 P HA -0.068 nan 4.420 nan 0.000 0.215 160 P C 0.302 177.292 177.300 -0.517 0.000 1.153 160 P CA 1.066 63.725 63.100 -0.735 0.000 0.853 160 P CB 0.066 31.353 31.700 -0.688 0.000 0.788 161 D N 0.217 120.304 120.400 -0.522 0.000 2.393 161 D HA 0.060 4.719 4.640 0.031 0.000 0.232 161 D C 1.441 177.482 176.300 -0.432 0.000 1.192 161 D CA -0.365 53.185 54.000 -0.750 0.000 0.882 161 D CB 0.008 40.520 40.800 -0.481 0.000 1.038 161 D HN -0.180 nan 8.370 nan 0.000 0.499 162 I N 3.447 123.739 120.570 -0.463 0.000 2.530 162 I HA -0.235 3.954 4.170 0.031 0.000 0.257 162 I C 1.552 177.611 176.117 -0.097 0.000 1.179 162 I CA 0.694 61.862 61.300 -0.220 0.000 1.440 162 I CB -0.796 37.093 38.000 -0.186 0.000 1.087 162 I HN 0.403 nan 8.210 nan 0.000 0.440 163 F N 1.141 120.831 119.950 -0.433 0.000 2.558 163 F HA 0.044 4.587 4.527 0.027 0.000 0.298 163 F C 1.505 177.129 175.800 -0.295 0.000 1.119 163 F CA -0.215 57.444 58.000 -0.568 0.000 1.451 163 F CB -0.717 37.638 39.000 -1.074 0.000 1.091 163 F HN 0.178 nan 8.300 nan 0.000 0.563 164 E N 1.317 121.518 120.200 0.002 0.000 2.130 164 E HA 0.129 4.498 4.350 0.031 0.000 0.284 164 E C -0.478 176.190 176.600 0.115 0.000 1.018 164 E CA -0.321 56.123 56.400 0.073 0.000 0.817 164 E CB 0.353 30.087 29.700 0.056 0.000 1.078 164 E HN -0.019 nan 8.360 nan 0.000 0.396 165 N N 2.146 120.953 118.700 0.179 0.000 2.443 165 N HA 0.338 5.097 4.740 0.031 0.000 0.295 165 N C -1.081 174.586 175.510 0.262 0.000 1.076 165 N CA -0.289 52.904 53.050 0.239 0.000 0.919 165 N CB 1.874 40.554 38.487 0.322 0.000 1.176 165 N HN 0.580 nan 8.380 nan 0.000 0.487 166 S N -0.724 115.123 115.700 0.245 0.000 2.615 166 S HA 0.669 5.157 4.470 0.031 0.000 0.269 166 S C -1.227 173.448 174.600 0.126 0.000 1.161 166 S CA -0.812 57.518 58.200 0.217 0.000 0.817 166 S CB 1.757 65.093 63.200 0.226 0.000 1.131 166 S HN 0.341 nan 8.310 nan 0.000 0.467 167 S N 0.849 116.605 115.700 0.092 0.000 2.614 167 S HA 0.766 5.254 4.470 0.031 0.000 0.275 167 S C -1.918 172.703 174.600 0.035 0.000 1.161 167 S CA -0.647 57.551 58.200 -0.003 0.000 0.969 167 S CB 0.611 63.878 63.200 0.112 0.000 1.059 167 S HN 1.512 nan 8.310 nan 0.000 0.482 168 Y N 2.051 122.397 120.300 0.075 0.000 2.519 168 Y HA 0.776 5.375 4.550 0.083 0.000 0.336 168 Y C -3.252 172.686 175.900 0.063 0.000 1.089 168 Y CA -2.542 55.579 58.100 0.036 0.000 1.025 168 Y CB 0.651 39.122 38.460 0.019 0.000 1.318 168 Y HN 0.393 nan 8.280 nan 0.000 0.452 169 P HA 0.219 nan 4.420 nan 0.000 0.276 169 P C -0.552 176.916 177.300 0.279 0.000 1.252 169 P CA -0.268 62.954 63.100 0.204 0.000 0.802 169 P CB 2.208 33.983 31.700 0.126 0.000 1.035 170 V N 2.570 122.602 119.914 0.197 0.000 2.649 170 V HA 0.245 4.384 4.120 0.031 0.000 0.292 170 V C 1.127 177.299 176.094 0.129 0.000 1.055 170 V CA -0.038 62.365 62.300 0.171 0.000 1.023 170 V CB 0.304 32.118 31.823 -0.015 0.000 0.992 170 V HN 0.544 nan 8.190 nan 0.000 0.480 171 R N 2.339 122.956 120.500 0.195 0.000 2.919 171 R HA 0.539 4.897 4.340 0.031 0.000 0.260 171 R C -0.712 175.673 176.300 0.143 0.000 1.067 171 R CA -1.061 55.117 56.100 0.130 0.000 1.003 171 R CB 1.784 32.151 30.300 0.111 0.000 1.192 171 R HN 0.553 nan 8.270 nan 0.000 0.488 172 K N 2.323 122.809 120.400 0.143 0.000 2.253 172 K HA 0.263 4.601 4.320 0.031 0.000 0.277 172 K C -0.803 175.874 176.600 0.128 0.000 1.053 172 K CA -0.301 56.080 56.287 0.156 0.000 0.892 172 K CB 0.485 33.138 32.500 0.254 0.000 1.102 172 K HN 0.436 nan 8.250 nan 0.000 0.469 173 L N 5.941 127.232 121.223 0.113 0.000 2.313 173 L HA 0.220 4.578 4.340 0.031 0.000 0.282 173 L C 0.423 177.309 176.870 0.027 0.000 1.092 173 L CA -0.538 54.350 54.840 0.079 0.000 0.831 173 L CB 0.776 42.894 42.059 0.099 0.000 1.159 173 L HN 0.550 nan 8.230 nan 0.000 0.442 174 M N 1.442 121.043 119.600 0.001 0.000 2.363 174 M HA 0.200 4.698 4.480 0.031 0.000 0.280 174 M C 0.748 177.034 176.300 -0.023 0.000 1.182 174 M CA -0.392 54.883 55.300 -0.042 0.000 0.974 174 M CB 0.587 33.146 32.600 -0.068 0.000 1.452 174 M HN 0.451 nan 8.290 nan 0.000 0.507 175 D N 0.060 120.441 120.400 -0.032 0.000 2.323 175 D HA -0.025 4.633 4.640 0.031 0.000 0.209 175 D C 1.174 177.466 176.300 -0.012 0.000 0.973 175 D CA 0.769 54.758 54.000 -0.018 0.000 0.874 175 D CB 0.301 41.089 40.800 -0.020 0.000 0.930 175 D HN 0.488 nan 8.370 nan 0.000 0.521 176 S N -0.600 115.092 115.700 -0.013 0.000 2.660 176 S HA 0.270 4.759 4.470 0.031 0.000 0.227 176 S C 1.461 176.060 174.600 -0.001 0.000 0.948 176 S CA 0.672 58.869 58.200 -0.005 0.000 0.948 176 S CB -0.325 62.873 63.200 -0.003 0.000 0.779 176 S HN 0.357 nan 8.310 nan 0.000 0.487 177 G N 0.187 108.986 108.800 -0.002 0.000 2.184 177 G HA2 -0.210 3.769 3.960 0.031 0.000 0.264 177 G HA3 -0.210 3.769 3.960 0.031 0.000 0.264 177 G C 0.436 175.338 174.900 0.004 0.000 0.975 177 G CA 0.057 45.157 45.100 -0.001 0.000 0.642 177 G HN 0.980 nan 8.290 nan 0.000 0.536 178 G N -1.213 107.592 108.800 0.007 0.000 2.507 178 G HA2 0.645 4.623 3.960 0.031 0.000 0.271 178 G HA3 0.645 4.623 3.960 0.031 0.000 0.271 178 G C -0.492 174.425 174.900 0.028 0.000 1.189 178 G CA 0.162 45.274 45.100 0.020 0.000 0.859 178 G HN 1.035 nan 8.290 nan 0.000 0.542 179 V N 1.067 121.011 119.914 0.049 0.000 2.577 179 V HA 0.306 4.444 4.120 0.031 0.000 0.303 179 V C -1.206 174.962 176.094 0.122 0.000 1.042 179 V CA -0.852 61.489 62.300 0.067 0.000 0.872 179 V CB 1.466 33.309 31.823 0.033 0.000 0.998 179 V HN 0.729 nan 8.190 nan 0.000 0.423 180 Y N 3.421 123.734 120.300 0.021 0.000 2.330 180 Y HA 0.603 5.176 4.550 0.038 0.000 0.336 180 Y C -0.264 175.692 175.900 0.093 0.000 1.036 180 Y CA -0.775 57.369 58.100 0.073 0.000 1.125 180 Y CB 1.458 39.967 38.460 0.081 0.000 1.194 180 Y HN 0.689 nan 8.280 nan 0.000 0.469 181 D N 8.341 128.420 120.400 -0.536 0.000 2.427 181 D HA 0.299 4.958 4.640 0.031 0.000 0.226 181 D C -2.166 173.759 176.300 -0.624 0.000 1.076 181 D CA -2.416 51.325 54.000 -0.432 0.000 0.849 181 D CB 2.057 42.745 40.800 -0.186 0.000 1.052 181 D HN 0.393 nan 8.370 nan 0.000 0.515 182 P HA -0.028 nan 4.420 nan 0.000 0.225 182 P C 0.948 178.296 177.300 0.079 0.000 1.148 182 P CA 0.606 63.626 63.100 -0.133 0.000 0.779 182 P CB 0.444 32.178 31.700 0.058 0.000 0.780 183 S N -1.424 114.297 115.700 0.034 0.000 2.562 183 S HA 0.056 4.545 4.470 0.031 0.000 0.221 183 S C 1.363 176.030 174.600 0.112 0.000 0.975 183 S CA 0.399 58.667 58.200 0.112 0.000 0.918 183 S CB -0.849 62.411 63.200 0.101 0.000 0.772 183 S HN 0.343 nan 8.310 nan 0.000 0.531 184 N N 1.333 120.065 118.700 0.054 0.000 2.373 184 N HA -0.011 4.747 4.740 0.031 0.000 0.181 184 N C -0.243 175.333 175.510 0.112 0.000 1.082 184 N CA 0.569 53.665 53.050 0.077 0.000 0.885 184 N CB 0.344 38.852 38.487 0.035 0.000 0.977 184 N HN 0.368 nan 8.380 nan 0.000 0.462 185 D N -1.254 119.230 120.400 0.139 0.000 2.740 185 D HA 0.209 4.868 4.640 0.031 0.000 0.301 185 D C 1.004 177.319 176.300 0.026 0.000 1.408 185 D CA -0.400 53.671 54.000 0.119 0.000 0.808 185 D CB 0.037 40.952 40.800 0.191 0.000 1.128 185 D HN 0.113 nan 8.370 nan 0.000 0.465 186 G N 0.284 109.182 108.800 0.163 0.000 2.320 186 G HA2 -0.433 3.546 3.960 0.031 0.000 0.242 186 G HA3 -0.433 3.546 3.960 0.031 0.000 0.242 186 G C 0.855 175.856 174.900 0.168 0.000 1.033 186 G CA 0.274 45.542 45.100 0.281 0.000 0.620 186 G HN 0.299 nan 8.290 nan 0.000 0.517 187 F N 1.697 121.739 119.950 0.153 0.000 2.134 187 F HA 0.342 4.884 4.527 0.026 0.000 0.299 187 F C 2.237 178.158 175.800 0.201 0.000 1.097 187 F CA 2.393 60.470 58.000 0.127 0.000 1.264 187 F CB -0.682 38.388 39.000 0.115 0.000 1.001 187 F HN 1.247 nan 8.300 nan 0.000 0.479 188 G N -0.247 108.767 108.800 0.357 0.000 2.814 188 G HA2 0.145 4.123 3.960 0.031 0.000 0.677 188 G HA3 0.145 4.123 3.960 0.031 0.000 0.677 188 G C -0.470 174.560 174.900 0.217 0.000 1.429 188 G CA -0.502 44.751 45.100 0.255 0.000 0.868 188 G HN 0.957 nan 8.290 nan 0.000 0.553 189 S N -1.367 114.430 115.700 0.161 0.000 2.636 189 S HA 0.665 5.154 4.470 0.031 0.000 0.266 189 S C -0.203 174.461 174.600 0.105 0.000 1.147 189 S CA -0.483 57.790 58.200 0.122 0.000 0.815 189 S CB 0.948 64.207 63.200 0.097 0.000 1.119 189 S HN 1.450 nan 8.310 nan 0.000 0.470 190 I N 2.509 123.124 120.570 0.076 0.000 2.741 190 I HA 0.042 4.231 4.170 0.031 0.000 0.288 190 I C 0.591 176.759 176.117 0.084 0.000 1.192 190 I CA 0.359 61.701 61.300 0.070 0.000 1.426 190 I CB 0.056 38.075 38.000 0.033 0.000 1.367 190 I HN 0.570 nan 8.210 nan 0.000 0.563 191 N N 7.562 126.314 118.700 0.087 0.000 2.408 191 N HA 0.307 5.066 4.740 0.031 0.000 0.280 191 N C -0.906 174.623 175.510 0.032 0.000 1.002 191 N CA -0.615 52.480 53.050 0.076 0.000 0.907 191 N CB 1.299 39.838 38.487 0.086 0.000 1.161 191 N HN 0.319 nan 8.380 nan 0.000 0.488 192 I N 3.568 124.107 120.570 -0.051 0.000 2.342 192 I HA 0.261 4.450 4.170 0.031 0.000 0.291 192 I C 0.069 176.029 176.117 -0.262 0.000 1.010 192 I CA -0.664 60.542 61.300 -0.157 0.000 1.308 192 I CB 1.127 38.972 38.000 -0.257 0.000 1.400 192 I HN 0.122 nan 8.210 nan 0.000 0.488 193 V N 6.128 125.997 119.914 -0.075 0.000 2.409 193 V HA 0.304 4.443 4.120 0.031 0.000 0.291 193 V C 0.207 176.356 176.094 0.091 0.000 1.020 193 V CA -0.476 61.826 62.300 0.003 0.000 0.848 193 V CB 1.957 33.832 31.823 0.087 0.000 0.990 193 V HN 0.765 nan 8.190 nan 0.000 0.430 194 T N 6.456 121.067 114.554 0.095 0.000 2.738 194 T HA 0.458 4.827 4.350 0.031 0.000 0.298 194 T C -0.722 174.168 174.700 0.316 0.000 0.962 194 T CA 0.042 62.252 62.100 0.183 0.000 0.972 194 T CB 0.102 69.055 68.868 0.140 0.000 0.928 194 T HN 0.400 nan 8.240 nan 0.000 0.474 195 F N 2.902 122.983 119.950 0.217 0.000 2.449 195 F HA 0.574 5.133 4.527 0.054 0.000 0.342 195 F C -0.029 175.965 175.800 0.323 0.000 1.127 195 F CA -0.946 57.206 58.000 0.253 0.000 0.975 195 F CB 1.716 40.867 39.000 0.252 0.000 1.146 195 F HN 0.400 nan 8.300 nan 0.000 0.444 196 S N 7.881 123.366 115.700 -0.357 0.000 2.542 196 S HA 0.384 4.873 4.470 0.031 0.000 0.245 196 S C -1.973 172.341 174.600 -0.477 0.000 1.325 196 S CA -1.270 56.790 58.200 -0.233 0.000 1.176 196 S CB 0.730 63.898 63.200 -0.052 0.000 1.045 196 S HN 0.561 nan 8.310 nan 0.000 0.481 197 P HA 0.110 nan 4.420 nan 0.000 0.249 197 P C 0.797 178.008 177.300 -0.149 0.000 1.229 197 P CA 0.080 62.962 63.100 -0.364 0.000 0.788 197 P CB 0.403 32.008 31.700 -0.158 0.000 1.072 198 E N -0.163 119.962 120.200 -0.125 0.000 2.110 198 E HA -0.097 4.272 4.350 0.031 0.000 0.193 198 E C 0.218 176.556 176.600 -0.437 0.000 0.988 198 E CA 1.135 57.381 56.400 -0.257 0.000 0.804 198 E CB -0.249 29.254 29.700 -0.329 0.000 0.745 198 E HN 0.472 nan 8.360 nan 0.000 0.458 199 Y N -1.060 119.178 120.300 -0.105 0.000 2.602 199 Y HA 0.479 5.046 4.550 0.028 0.000 0.342 199 Y C 0.175 176.051 175.900 -0.040 0.000 1.029 199 Y CA -1.098 56.955 58.100 -0.077 0.000 1.080 199 Y CB 1.815 40.223 38.460 -0.086 0.000 1.284 199 Y HN -0.284 nan 8.280 nan 0.000 0.485 200 E N 0.296 120.576 120.200 0.134 0.000 2.383 200 E HA 0.305 4.673 4.350 0.031 0.000 0.275 200 E C -1.717 174.856 176.600 -0.046 0.000 0.918 200 E CA -0.998 55.437 56.400 0.059 0.000 0.764 200 E CB 1.078 30.774 29.700 -0.007 0.000 1.252 200 E HN 0.404 nan 8.360 nan 0.000 0.449 201 Y N 0.279 120.427 120.300 -0.253 0.000 2.326 201 Y HA 0.620 5.185 4.550 0.025 0.000 0.333 201 Y C 0.212 175.985 175.900 -0.213 0.000 1.240 201 Y CA -0.504 57.203 58.100 -0.655 0.000 1.365 201 Y CB 0.612 38.467 38.460 -1.008 0.000 1.289 201 Y HN 0.361 nan 8.280 nan 0.000 0.548 202 T N 2.032 116.547 114.554 -0.065 0.000 2.918 202 T HA 0.773 5.142 4.350 0.031 0.000 0.286 202 T C -1.004 173.890 174.700 0.324 0.000 1.026 202 T CA -0.728 61.385 62.100 0.021 0.000 1.031 202 T CB 1.343 70.152 68.868 -0.098 0.000 1.046 202 T HN 0.924 nan 8.240 nan 0.000 0.479 203 F N -0.709 119.318 119.950 0.128 0.000 2.654 203 F HA 0.751 5.298 4.527 0.033 0.000 0.308 203 F C -1.256 174.648 175.800 0.174 0.000 1.108 203 F CA -1.345 56.760 58.000 0.175 0.000 0.957 203 F CB 1.041 40.210 39.000 0.281 0.000 1.309 203 F HN 0.415 nan 8.300 nan 0.000 0.446 204 N N 1.393 120.240 118.700 0.245 0.000 2.466 204 N HA 0.301 5.060 4.740 0.031 0.000 0.294 204 N C -1.220 174.474 175.510 0.308 0.000 1.129 204 N CA -0.435 52.710 53.050 0.159 0.000 0.931 204 N CB 1.360 39.897 38.487 0.084 0.000 1.193 204 N HN 0.799 nan 8.380 nan 0.000 0.500 216 S N -0.033 115.304 115.700 -0.604 0.000 2.473 216 S HA 0.744 5.233 4.470 0.031 0.000 0.307 216 S C -1.516 172.530 174.600 -0.924 0.000 1.094 216 S CA -0.611 57.269 58.200 -0.534 0.000 1.070 216 S CB 0.564 63.565 63.200 -0.332 0.000 1.019 216 S HN 0.208 nan 8.310 nan 0.000 0.480 217 F N 2.935 122.523 119.950 -0.604 0.000 2.576 217 F HA 0.577 5.123 4.527 0.031 0.000 0.313 217 F C 0.074 175.494 175.800 -0.633 0.000 1.078 217 F CA -0.888 56.712 58.000 -0.666 0.000 0.921 217 F CB 1.412 39.883 39.000 -0.881 0.000 1.232 217 F HN 0.444 nan 8.300 nan 0.000 0.459 218 I N 1.914 122.353 120.570 -0.219 0.000 2.488 218 I HA 0.724 4.913 4.170 0.031 0.000 0.299 218 I C -0.115 175.971 176.117 -0.052 0.000 0.984 218 I CA -0.482 60.699 61.300 -0.198 0.000 1.250 218 I CB 1.199 39.034 38.000 -0.275 0.000 1.389 218 I HN 0.765 nan 8.210 nan 0.000 0.488 219 A N 5.071 127.800 122.820 -0.152 0.000 2.313 219 A HA 0.182 4.520 4.320 0.031 0.000 0.261 219 A C -0.489 177.180 177.584 0.142 0.000 1.090 219 A CA -0.413 51.560 52.037 -0.108 0.000 0.807 219 A CB 0.308 18.847 19.000 -0.768 0.000 1.055 219 A HN 0.753 nan 8.150 nan 0.000 0.492 220 D N 0.518 121.027 120.400 0.182 0.000 2.313 220 D HA 0.319 4.978 4.640 0.031 0.000 0.239 220 D C -1.856 174.507 176.300 0.105 0.000 1.142 220 D CA -1.732 52.402 54.000 0.223 0.000 0.847 220 D CB 1.299 42.200 40.800 0.169 0.000 1.082 220 D HN 0.054 nan 8.370 nan 0.000 0.480 221 P HA -0.118 nan 4.420 nan 0.000 0.220 221 P C 0.851 178.230 177.300 0.131 0.000 1.144 221 P CA 1.019 64.184 63.100 0.108 0.000 0.800 221 P CB 0.308 32.014 31.700 0.010 0.000 0.772 222 A N -0.782 122.046 122.820 0.013 0.000 1.968 222 A HA -0.126 4.212 4.320 0.031 0.000 0.217 222 A C 2.027 179.491 177.584 -0.199 0.000 1.169 222 A CA 1.139 53.107 52.037 -0.116 0.000 0.638 222 A CB -1.198 17.725 19.000 -0.128 0.000 0.812 222 A HN 0.042 nan 8.150 nan 0.000 0.446 223 I N 0.103 120.592 120.570 -0.135 0.000 2.353 223 I HA -0.108 4.081 4.170 0.031 0.000 0.248 223 I C 2.412 178.549 176.117 0.033 0.000 1.119 223 I CA 1.350 62.582 61.300 -0.115 0.000 1.417 223 I CB -1.428 36.539 38.000 -0.055 0.000 1.078 223 I HN 0.196 nan 8.210 nan 0.000 0.421 224 S N 1.182 116.959 115.700 0.128 0.000 2.382 224 S HA -0.152 4.337 4.470 0.031 0.000 0.228 224 S C 1.964 176.705 174.600 0.235 0.000 1.027 224 S CA 1.003 59.358 58.200 0.258 0.000 0.991 224 S CB -0.402 63.005 63.200 0.345 0.000 0.823 224 S HN 0.345 nan 8.310 nan 0.000 0.469 225 L N 2.029 123.276 121.223 0.040 0.000 2.056 225 L HA 0.061 4.419 4.340 0.031 0.000 0.207 225 L C 2.300 178.997 176.870 -0.288 0.000 1.078 225 L CA 1.867 56.495 54.840 -0.354 0.000 0.749 225 L CB -1.138 40.438 42.059 -0.805 0.000 0.901 225 L HN 0.227 nan 8.230 nan 0.000 0.433 226 A N -1.388 121.289 122.820 -0.238 0.000 1.933 226 A HA -0.295 4.044 4.320 0.031 0.000 0.218 226 A C 2.274 179.780 177.584 -0.131 0.000 1.175 226 A CA 1.704 53.603 52.037 -0.229 0.000 0.628 226 A CB -1.072 17.797 19.000 -0.217 0.000 0.814 226 A HN 0.732 nan 8.150 nan 0.000 0.444 227 H N -0.109 118.903 119.070 -0.096 0.000 2.352 227 H HA -0.112 4.470 4.556 0.044 0.000 0.299 227 H C 1.890 177.172 175.328 -0.077 0.000 1.097 227 H CA 1.997 58.011 56.048 -0.057 0.000 1.311 227 H CB 0.128 29.948 29.762 0.096 0.000 1.377 227 H HN 0.384 nan 8.280 nan 0.000 0.504 228 E N 0.417 120.666 120.200 0.083 0.000 2.106 228 E HA -0.101 4.267 4.350 0.031 0.000 0.192 228 E C 2.581 179.162 176.600 -0.032 0.000 0.984 228 E CA 0.702 57.171 56.400 0.114 0.000 0.806 228 E CB -0.297 29.509 29.700 0.176 0.000 0.750 228 E HN 0.541 nan 8.360 nan 0.000 0.458 229 L N 0.482 121.623 121.223 -0.136 0.000 2.131 229 L HA -0.123 4.236 4.340 0.031 0.000 0.210 229 L C 2.460 179.179 176.870 -0.252 0.000 1.092 229 L CA 0.767 55.502 54.840 -0.176 0.000 0.759 229 L CB -0.408 41.503 42.059 -0.247 0.000 0.903 229 L HN 0.096 nan 8.230 nan 0.000 0.435 230 I N -1.112 119.242 120.570 -0.359 0.000 2.226 230 I HA -0.304 3.885 4.170 0.031 0.000 0.245 230 I C 2.655 178.379 176.117 -0.654 0.000 1.100 230 I CA 1.037 62.023 61.300 -0.523 0.000 1.374 230 I CB -0.566 37.136 38.000 -0.497 0.000 1.057 230 I HN 0.316 nan 8.210 nan 0.000 0.413 231 H N 0.852 119.696 119.070 -0.377 0.000 2.319 231 H HA -0.105 4.447 4.556 -0.008 0.000 0.299 231 H C 2.377 177.657 175.328 -0.081 0.000 1.092 231 H CA 1.641 57.580 56.048 -0.182 0.000 1.302 231 H CB -0.406 29.326 29.762 -0.049 0.000 1.373 231 H HN 0.357 nan 8.280 nan 0.000 0.497 232 A N 1.004 123.856 122.820 0.053 0.000 1.908 232 A HA -0.148 4.191 4.320 0.031 0.000 0.218 232 A C 2.566 180.194 177.584 0.073 0.000 1.181 232 A CA 1.524 53.600 52.037 0.065 0.000 0.627 232 A CB -0.845 18.179 19.000 0.039 0.000 0.818 232 A HN 0.316 nan 8.150 nan 0.000 0.445 233 L N -0.488 120.722 121.223 -0.021 0.000 2.083 233 L HA -0.172 4.187 4.340 0.031 0.000 0.209 233 L C 2.251 179.250 176.870 0.215 0.000 1.083 233 L CA 2.380 57.256 54.840 0.060 0.000 0.752 233 L CB -0.785 41.218 42.059 -0.094 0.000 0.899 233 L HN 0.598 nan 8.230 nan 0.000 0.433 234 H N -1.521 117.617 119.070 0.113 0.000 2.353 234 H HA -0.076 4.519 4.556 0.064 0.000 0.300 234 H C 2.089 177.542 175.328 0.209 0.000 1.090 234 H CA 0.626 56.753 56.048 0.131 0.000 1.327 234 H CB -0.261 29.598 29.762 0.161 0.000 1.383 234 H HN 0.522 nan 8.280 nan 0.000 0.508 235 G N 0.862 109.851 108.800 0.315 0.000 2.421 235 G HA2 -0.208 3.771 3.960 0.031 0.000 0.216 235 G HA3 -0.208 3.771 3.960 0.031 0.000 0.216 235 G C 1.635 176.681 174.900 0.243 0.000 1.171 235 G CA 0.562 45.808 45.100 0.244 0.000 0.775 235 G HN 0.221 nan 8.290 nan 0.000 0.543 236 L N -1.122 120.247 121.223 0.243 0.000 2.127 236 L HA -0.067 4.292 4.340 0.031 0.000 0.211 236 L C 2.116 179.084 176.870 0.162 0.000 1.089 236 L CA 0.784 55.745 54.840 0.202 0.000 0.757 236 L CB -0.238 41.940 42.059 0.198 0.000 0.899 236 L HN 0.210 nan 8.230 nan 0.000 0.434 237 Y N -0.113 120.312 120.300 0.208 0.000 2.470 237 Y HA 0.220 4.778 4.550 0.014 0.000 0.284 237 Y C 1.634 177.747 175.900 0.357 0.000 1.188 237 Y CA 0.121 58.369 58.100 0.247 0.000 1.269 237 Y CB -0.064 38.523 38.460 0.212 0.000 1.094 237 Y HN 0.202 nan 8.280 nan 0.000 0.518 238 G N 0.884 109.909 108.800 0.375 0.000 2.341 238 G HA2 -0.265 3.713 3.960 0.031 0.000 0.292 238 G HA3 -0.265 3.713 3.960 0.031 0.000 0.292 238 G C 0.674 175.756 174.900 0.304 0.000 1.021 238 G CA 0.463 45.755 45.100 0.320 0.000 0.905 238 G HN 0.578 nan 8.290 nan 0.000 0.508 239 A N -0.727 122.272 122.820 0.298 0.000 2.708 239 A HA 0.552 4.890 4.320 0.031 0.000 0.293 239 A C 1.630 179.345 177.584 0.218 0.000 1.303 239 A CA 0.237 52.417 52.037 0.238 0.000 0.949 239 A CB 0.088 19.215 19.000 0.211 0.000 1.121 239 A HN 0.451 nan 8.150 nan 0.000 0.542 240 R N -0.823 119.802 120.500 0.208 0.000 2.362 240 R HA 0.090 4.449 4.340 0.031 0.000 0.227 240 R C 1.961 178.372 176.300 0.184 0.000 0.905 240 R CA 0.528 56.753 56.100 0.208 0.000 1.067 240 R CB 0.251 30.661 30.300 0.184 0.000 1.078 240 R HN 0.482 nan 8.270 nan 0.000 0.516 241 G N 0.397 109.289 108.800 0.153 0.000 2.432 241 G HA2 -0.178 3.801 3.960 0.031 0.000 0.219 241 G HA3 -0.178 3.801 3.960 0.031 0.000 0.219 241 G C 1.197 176.176 174.900 0.132 0.000 1.135 241 G CA 0.786 45.965 45.100 0.130 0.000 0.767 241 G HN 0.123 nan 8.290 nan 0.000 0.550 242 V N 0.639 120.630 119.914 0.129 0.000 2.806 242 V HA -0.031 4.108 4.120 0.031 0.000 0.239 242 V C 3.116 179.272 176.094 0.102 0.000 1.113 242 V CA 1.856 64.219 62.300 0.105 0.000 1.137 242 V CB -0.216 31.660 31.823 0.088 0.000 0.865 242 V HN 0.545 nan 8.190 nan 0.000 0.482 243 T N -1.408 113.213 114.554 0.111 0.000 2.803 243 T HA -0.316 4.053 4.350 0.031 0.000 0.269 243 T C 1.835 176.593 174.700 0.097 0.000 1.052 243 T CA 2.222 64.375 62.100 0.088 0.000 1.136 243 T CB -0.561 68.361 68.868 0.091 0.000 0.864 243 T HN 0.471 nan 8.240 nan 0.000 0.467 244 Y N 1.864 122.196 120.300 0.054 0.000 2.243 244 Y HA 0.211 4.778 4.550 0.028 0.000 0.293 244 Y C 2.464 178.380 175.900 0.026 0.000 1.124 244 Y CA 1.007 59.130 58.100 0.038 0.000 1.159 244 Y CB 0.003 38.491 38.460 0.046 0.000 1.008 244 Y HN 0.107 nan 8.280 nan 0.000 0.527 245 K N 0.108 120.594 120.400 0.143 0.000 2.097 245 K HA -0.085 4.254 4.320 0.031 0.000 0.205 245 K C 0.299 176.900 176.600 0.002 0.000 1.050 245 K CA 0.786 57.122 56.287 0.081 0.000 0.938 245 K CB -0.103 32.463 32.500 0.111 0.000 0.718 245 K HN 0.190 nan 8.250 nan 0.000 0.442 246 E N 1.701 121.904 120.200 0.004 0.000 2.338 246 E HA 0.050 4.418 4.350 0.031 0.000 0.272 246 E C 0.087 176.672 176.600 -0.025 0.000 1.029 246 E CA 0.196 56.596 56.400 -0.000 0.000 0.872 246 E CB 1.472 31.184 29.700 0.020 0.000 1.015 246 E HN 0.216 nan 8.360 nan 0.000 0.417 247 T N -0.741 113.806 114.554 -0.011 0.000 2.906 247 T HA 0.691 5.060 4.350 0.031 0.000 0.295 247 T C -0.334 174.394 174.700 0.046 0.000 1.075 247 T CA -0.893 61.205 62.100 -0.004 0.000 1.005 247 T CB 1.117 69.953 68.868 -0.053 0.000 1.136 247 T HN 0.188 nan 8.240 nan 0.000 0.498 248 I N 1.423 122.060 120.570 0.111 0.000 2.534 248 I HA 0.369 4.558 4.170 0.031 0.000 0.288 248 I C -0.120 176.061 176.117 0.107 0.000 1.077 248 I CA -0.942 60.422 61.300 0.106 0.000 1.051 248 I CB 2.117 40.182 38.000 0.108 0.000 1.234 248 I HN 0.782 nan 8.210 nan 0.000 0.425 249 K N 5.087 125.518 120.400 0.052 0.000 2.383 249 K HA 0.456 4.795 4.320 0.031 0.000 0.286 249 K C -0.304 176.341 176.600 0.076 0.000 1.051 249 K CA -0.152 56.160 56.287 0.042 0.000 0.974 249 K CB 0.951 33.466 32.500 0.026 0.000 0.968 249 K HN 0.502 nan 8.250 nan 0.000 0.475 250 V N -0.417 119.557 119.914 0.100 0.000 3.007 250 V HA 0.453 4.592 4.120 0.031 0.000 0.311 250 V C -0.730 175.500 176.094 0.227 0.000 1.120 250 V CA -1.373 61.024 62.300 0.161 0.000 0.980 250 V CB 1.794 33.772 31.823 0.258 0.000 1.033 250 V HN 0.582 nan 8.190 nan 0.000 0.429 251 K N 1.461 121.981 120.400 0.201 0.000 2.185 251 K HA 0.378 4.717 4.320 0.031 0.000 0.271 251 K C -0.287 176.425 176.600 0.187 0.000 1.013 251 K CA -0.477 55.921 56.287 0.184 0.000 0.943 251 K CB 1.262 33.811 32.500 0.082 0.000 0.998 251 K HN 0.818 nan 8.250 nan 0.000 0.468 252 Q N 1.467 121.254 119.800 -0.022 0.000 2.262 252 Q HA 0.007 4.365 4.340 0.031 0.000 0.272 252 Q C 0.937 176.766 176.000 -0.284 0.000 1.076 252 Q CA -0.058 55.445 55.803 -0.500 0.000 0.905 252 Q CB 0.825 29.097 28.738 -0.778 0.000 1.182 252 Q HN 0.809 nan 8.270 nan 0.000 0.390 253 A N 6.250 128.918 122.820 -0.253 0.000 1.899 253 A HA -0.291 4.048 4.320 0.031 0.000 0.230 253 A C -0.891 176.630 177.584 -0.106 0.000 1.593 253 A CA 2.301 54.253 52.037 -0.143 0.000 0.728 253 A CB -2.084 16.817 19.000 -0.167 0.000 0.848 253 A HN 0.763 nan 8.150 nan 0.000 0.490 254 P HA -0.072 nan 4.420 nan 0.000 0.199 254 P C 1.531 178.795 177.300 -0.061 0.000 1.146 254 P CA 0.704 63.759 63.100 -0.075 0.000 0.905 254 P CB -0.173 31.480 31.700 -0.079 0.000 0.737 255 L N -1.785 119.395 121.223 -0.072 0.000 2.127 255 L HA -0.065 4.293 4.340 0.031 0.000 0.211 255 L C 1.029 177.874 176.870 -0.040 0.000 1.089 255 L CA 1.645 56.455 54.840 -0.050 0.000 0.757 255 L CB -1.436 40.592 42.059 -0.052 0.000 0.899 255 L HN 0.216 nan 8.230 nan 0.000 0.434 256 M N -1.568 117.999 119.600 -0.054 0.000 2.818 256 M HA -0.212 4.286 4.480 0.031 0.000 0.204 256 M C 1.056 177.351 176.300 -0.009 0.000 0.552 256 M CA 0.872 56.157 55.300 -0.025 0.000 0.687 256 M CB -2.323 30.272 32.600 -0.008 0.000 2.512 256 M HN 0.470 nan 8.290 nan 0.000 0.563 257 I N -3.438 117.121 120.570 -0.019 0.000 3.939 257 I HA 0.524 4.713 4.170 0.031 0.000 0.313 257 I C 1.053 177.174 176.117 0.007 0.000 1.274 257 I CA 0.326 61.623 61.300 -0.004 0.000 1.301 257 I CB 0.276 38.271 38.000 -0.009 0.000 1.105 257 I HN 0.226 nan 8.210 nan 0.000 0.427 258 A N 1.852 124.670 122.820 -0.003 0.000 2.304 258 A HA 0.638 4.977 4.320 0.031 0.000 0.301 258 A C -0.355 177.293 177.584 0.108 0.000 1.132 258 A CA -0.246 51.809 52.037 0.030 0.000 0.819 258 A CB 0.823 19.815 19.000 -0.013 0.000 1.094 258 A HN 0.508 nan 8.150 nan 0.000 0.492 259 E N 0.826 121.117 120.200 0.151 0.000 2.369 259 E HA 0.683 5.051 4.350 0.031 0.000 0.270 259 E C -1.232 175.471 176.600 0.171 0.000 0.909 259 E CA -0.770 55.744 56.400 0.190 0.000 0.775 259 E CB 1.665 31.426 29.700 0.100 0.000 1.270 259 E HN 0.629 nan 8.360 nan 0.000 0.445 260 K N 2.760 123.202 120.400 0.069 0.000 2.589 260 K HA 0.338 4.677 4.320 0.031 0.000 0.265 260 K C -2.945 173.549 176.600 -0.176 0.000 0.935 260 K CA -1.639 54.583 56.287 -0.108 0.000 0.850 260 K CB 2.150 34.471 32.500 -0.298 0.000 1.372 260 K HN 0.276 nan 8.250 nan 0.000 0.420 261 P HA 0.220 nan 4.420 nan 0.000 0.282 261 P C -0.624 176.561 177.300 -0.191 0.000 1.262 261 P CA -0.414 62.623 63.100 -0.106 0.000 0.773 261 P CB 0.527 32.186 31.700 -0.069 0.000 0.879 262 I N 4.322 124.786 120.570 -0.177 0.000 2.377 262 I HA 0.318 4.507 4.170 0.031 0.000 0.293 262 I C 1.198 177.148 176.117 -0.278 0.000 0.987 262 I CA -1.006 60.096 61.300 -0.330 0.000 1.185 262 I CB 1.439 39.128 38.000 -0.517 0.000 1.341 262 I HN 0.270 nan 8.210 nan 0.000 0.455 263 R N 4.826 125.118 120.500 -0.346 0.000 2.643 263 R HA 0.155 4.514 4.340 0.031 0.000 0.270 263 R C 1.107 177.285 176.300 -0.204 0.000 1.061 263 R CA -0.707 55.226 56.100 -0.279 0.000 1.107 263 R CB 0.985 31.027 30.300 -0.430 0.000 0.999 263 R HN 0.478 nan 8.270 nan 0.000 0.460 264 L N 2.224 123.442 121.223 -0.008 0.000 2.079 264 L HA -0.214 4.145 4.340 0.031 0.000 0.210 264 L C 2.285 179.184 176.870 0.049 0.000 1.081 264 L CA 1.805 56.721 54.840 0.125 0.000 0.752 264 L CB -0.830 41.270 42.059 0.069 0.000 0.896 264 L HN 0.727 nan 8.230 nan 0.000 0.433 265 E N 0.388 120.594 120.200 0.009 0.000 2.097 265 E HA -0.236 4.133 4.350 0.031 0.000 0.196 265 E C 1.975 178.645 176.600 0.118 0.000 1.000 265 E CA 1.474 57.943 56.400 0.115 0.000 0.804 265 E CB 0.054 29.866 29.700 0.187 0.000 0.740 265 E HN 0.344 nan 8.360 nan 0.000 0.454 266 E N -0.537 119.587 120.200 -0.126 0.000 2.072 266 E HA -0.135 4.234 4.350 0.031 0.000 0.191 266 E C 2.052 178.418 176.600 -0.389 0.000 0.985 266 E CA 0.782 56.959 56.400 -0.372 0.000 0.801 266 E CB -0.468 28.642 29.700 -0.983 0.000 0.750 266 E HN 0.352 nan 8.360 nan 0.000 0.452 267 F N 0.971 120.808 119.950 -0.188 0.000 2.134 267 F HA -0.102 4.446 4.527 0.035 0.000 0.299 267 F C 2.426 178.249 175.800 0.039 0.000 1.097 267 F CA 0.772 58.739 58.000 -0.055 0.000 1.264 267 F CB -0.742 38.230 39.000 -0.046 0.000 1.001 267 F HN -0.042 nan 8.300 nan 0.000 0.479 268 L N -1.070 120.271 121.223 0.196 0.000 2.201 268 L HA -0.162 4.196 4.340 0.031 0.000 0.212 268 L C 2.156 179.165 176.870 0.231 0.000 1.105 268 L CA 1.290 56.209 54.840 0.131 0.000 0.775 268 L CB -0.812 41.225 42.059 -0.036 0.000 0.913 268 L HN 0.134 nan 8.230 nan 0.000 0.440 269 T N -1.134 113.554 114.554 0.223 0.000 2.937 269 T HA -0.085 4.284 4.350 0.031 0.000 0.260 269 T C 1.491 176.310 174.700 0.198 0.000 1.051 269 T CA 0.668 62.846 62.100 0.129 0.000 1.141 269 T CB -0.113 68.618 68.868 -0.227 0.000 0.879 269 T HN 0.170 nan 8.240 nan 0.000 0.459 270 F N 1.780 121.821 119.950 0.151 0.000 2.234 270 F HA 0.319 4.860 4.527 0.024 0.000 0.296 270 F C 1.589 177.495 175.800 0.177 0.000 1.089 270 F CA 0.804 58.943 58.000 0.231 0.000 1.343 270 F CB -0.593 38.562 39.000 0.259 0.000 1.040 270 F HN 0.336 nan 8.300 nan 0.000 0.498 271 G N 0.167 109.075 108.800 0.180 0.000 2.562 271 G HA2 0.196 4.174 3.960 0.031 0.000 0.250 271 G HA3 0.196 4.174 3.960 0.031 0.000 0.250 271 G C 0.699 175.632 174.900 0.056 0.000 1.269 271 G CA 0.066 45.206 45.100 0.068 0.000 0.919 271 G HN 1.611 nan 8.290 nan 0.000 0.574 272 G N -1.720 107.075 108.800 -0.009 0.000 2.512 272 G HA2 0.084 4.062 3.960 0.031 0.000 0.240 272 G HA3 0.084 4.062 3.960 0.031 0.000 0.240 272 G C 1.071 176.007 174.900 0.060 0.000 1.246 272 G CA 1.572 46.680 45.100 0.013 0.000 0.919 272 G HN 2.266 nan 8.290 nan 0.000 0.577 273 Q N -0.441 119.408 119.800 0.081 0.000 2.435 273 Q HA 0.116 4.475 4.340 0.031 0.000 0.207 273 Q C 1.251 177.286 176.000 0.057 0.000 0.956 273 Q CA 1.440 57.279 55.803 0.059 0.000 0.917 273 Q CB 0.129 28.900 28.738 0.054 0.000 0.997 273 Q HN 0.519 nan 8.270 nan 0.000 0.497 274 D N 1.267 121.739 120.400 0.121 0.000 2.371 274 D HA -0.007 4.652 4.640 0.031 0.000 0.221 274 D C 1.651 177.915 176.300 -0.059 0.000 0.986 274 D CA 0.466 54.500 54.000 0.056 0.000 0.899 274 D CB 0.147 41.096 40.800 0.249 0.000 0.902 274 D HN 0.341 nan 8.370 nan 0.000 0.530 275 L N 1.111 122.341 121.223 0.011 0.000 2.275 275 L HA -0.170 4.189 4.340 0.031 0.000 0.215 275 L C 1.696 178.523 176.870 -0.070 0.000 1.119 275 L CA 0.683 55.509 54.840 -0.024 0.000 0.790 275 L CB -0.410 41.654 42.059 0.008 0.000 0.919 275 L HN 0.065 nan 8.230 nan 0.000 0.443 276 N N 1.233 119.894 118.700 -0.064 0.000 2.573 276 N HA -0.186 4.573 4.740 0.031 0.000 0.187 276 N C 1.434 176.881 175.510 -0.105 0.000 1.107 276 N CA 0.986 53.996 53.050 -0.067 0.000 0.918 276 N CB -0.658 37.802 38.487 -0.044 0.000 0.966 276 N HN 0.615 nan 8.380 nan 0.000 0.448 277 I N -3.149 117.314 120.570 -0.178 0.000 3.728 277 I HA 0.265 4.453 4.170 0.031 0.000 0.307 277 I C -0.317 175.680 176.117 -0.199 0.000 1.276 277 I CA -0.176 60.990 61.300 -0.224 0.000 1.285 277 I CB 0.011 37.779 38.000 -0.388 0.000 1.038 277 I HN -0.170 nan 8.210 nan 0.000 0.445 278 I N 3.963 124.436 120.570 -0.161 0.000 2.294 278 I HA 0.158 4.347 4.170 0.031 0.000 0.295 278 I C 1.005 177.078 176.117 -0.074 0.000 1.098 278 I CA -0.129 61.105 61.300 -0.110 0.000 1.277 278 I CB -0.470 37.475 38.000 -0.092 0.000 1.434 278 I HN 0.267 nan 8.210 nan 0.000 0.498 279 T N 1.971 116.488 114.554 -0.062 0.000 2.748 279 T HA 0.146 4.515 4.350 0.031 0.000 0.304 279 T C 1.357 176.036 174.700 -0.035 0.000 1.041 279 T CA -0.406 61.667 62.100 -0.045 0.000 1.033 279 T CB 0.905 69.750 68.868 -0.038 0.000 0.995 279 T HN 0.491 nan 8.240 nan 0.000 0.536 280 S N 0.788 116.469 115.700 -0.032 0.000 2.383 280 S HA -0.006 4.483 4.470 0.031 0.000 0.227 280 S C 2.493 177.077 174.600 -0.027 0.000 1.026 280 S CA 0.871 59.052 58.200 -0.032 0.000 0.981 280 S CB -0.935 62.244 63.200 -0.036 0.000 0.818 280 S HN 0.883 nan 8.310 nan 0.000 0.472 281 A N 1.098 123.905 122.820 -0.022 0.000 1.930 281 A HA -0.067 4.272 4.320 0.031 0.000 0.217 281 A C 2.076 179.658 177.584 -0.004 0.000 1.175 281 A CA 1.637 53.666 52.037 -0.013 0.000 0.627 281 A CB -0.531 18.462 19.000 -0.012 0.000 0.815 281 A HN 0.435 nan 8.150 nan 0.000 0.443 282 M N 0.076 119.672 119.600 -0.007 0.000 2.132 282 M HA -0.045 4.453 4.480 0.031 0.000 0.263 282 M C 1.762 178.071 176.300 0.015 0.000 1.065 282 M CA 1.730 57.030 55.300 0.001 0.000 1.122 282 M CB -0.455 32.137 32.600 -0.014 0.000 1.365 282 M HN 0.367 nan 8.290 nan 0.000 0.411 283 K N -0.589 119.817 120.400 0.011 0.000 2.097 283 K HA -0.129 4.210 4.320 0.031 0.000 0.205 283 K C 2.077 178.713 176.600 0.060 0.000 1.050 283 K CA 1.201 57.517 56.287 0.049 0.000 0.938 283 K CB -0.272 32.248 32.500 0.033 0.000 0.718 283 K HN 0.417 nan 8.250 nan 0.000 0.442 284 E N 1.276 121.482 120.200 0.011 0.000 2.058 284 E HA -0.229 4.139 4.350 0.031 0.000 0.194 284 E C 2.040 178.680 176.600 0.065 0.000 0.997 284 E CA 1.314 57.717 56.400 0.005 0.000 0.801 284 E CB 0.090 29.780 29.700 -0.015 0.000 0.746 284 E HN 0.200 nan 8.360 nan 0.000 0.450 285 K N 0.548 120.981 120.400 0.055 0.000 2.057 285 K HA -0.118 4.220 4.320 0.031 0.000 0.206 285 K C 2.242 178.898 176.600 0.092 0.000 1.050 285 K CA 0.939 57.263 56.287 0.061 0.000 0.935 285 K CB -0.076 32.450 32.500 0.043 0.000 0.715 285 K HN 0.055 nan 8.250 nan 0.000 0.439 286 I N 0.158 120.799 120.570 0.118 0.000 2.142 286 I HA -0.301 3.888 4.170 0.031 0.000 0.240 286 I C 2.319 178.576 176.117 0.233 0.000 1.078 286 I CA 1.385 62.786 61.300 0.168 0.000 1.343 286 I CB -0.482 37.620 38.000 0.170 0.000 1.046 286 I HN 0.225 nan 8.210 nan 0.000 0.405 287 Y N 2.465 122.805 120.300 0.066 0.000 2.049 287 Y HA -0.340 4.229 4.550 0.031 0.000 0.277 287 Y C 2.578 178.468 175.900 -0.017 0.000 1.143 287 Y CA 2.028 60.069 58.100 -0.098 0.000 1.115 287 Y CB -0.394 37.843 38.460 -0.371 0.000 0.975 287 Y HN 0.176 nan 8.280 nan 0.000 0.487 288 N N 0.675 119.475 118.700 0.167 0.000 2.094 288 N HA -0.239 4.520 4.740 0.031 0.000 0.191 288 N C 1.497 176.967 175.510 -0.067 0.000 1.023 288 N CA 1.649 54.715 53.050 0.027 0.000 0.857 288 N CB -0.744 37.781 38.487 0.063 0.000 1.013 288 N HN 0.570 nan 8.380 nan 0.000 0.426 289 N N 0.682 119.376 118.700 -0.011 0.000 2.142 289 N HA -0.113 4.645 4.740 0.031 0.000 0.186 289 N C 1.784 177.261 175.510 -0.056 0.000 1.023 289 N CA 0.591 53.632 53.050 -0.015 0.000 0.852 289 N CB -0.120 38.387 38.487 0.033 0.000 0.998 289 N HN 0.114 nan 8.380 nan 0.000 0.424 290 L N 1.223 122.414 121.223 -0.053 0.000 2.109 290 L HA -0.033 4.325 4.340 0.031 0.000 0.207 290 L C 2.126 178.787 176.870 -0.349 0.000 1.086 290 L CA 0.956 55.718 54.840 -0.130 0.000 0.760 290 L CB -0.542 41.505 42.059 -0.021 0.000 0.910 290 L HN 0.073 nan 8.230 nan 0.000 0.437 291 L N -0.252 120.684 121.223 -0.477 0.000 2.046 291 L HA -0.082 4.277 4.340 0.031 0.000 0.208 291 L C 2.471 179.062 176.870 -0.465 0.000 1.077 291 L CA 2.034 56.307 54.840 -0.945 0.000 0.747 291 L CB -1.013 40.389 42.059 -1.095 0.000 0.896 291 L HN 0.256 nan 8.230 nan 0.000 0.432 292 A N -0.421 122.235 122.820 -0.274 0.000 1.902 292 A HA -0.249 4.089 4.320 0.031 0.000 0.217 292 A C 2.094 179.603 177.584 -0.124 0.000 1.181 292 A CA 2.051 53.991 52.037 -0.162 0.000 0.623 292 A CB -1.004 17.936 19.000 -0.100 0.000 0.818 292 A HN 0.687 nan 8.150 nan 0.000 0.443 293 N N -1.453 117.186 118.700 -0.101 0.000 2.104 293 N HA -0.185 4.573 4.740 0.031 0.000 0.190 293 N C 1.522 177.026 175.510 -0.009 0.000 1.024 293 N CA 1.633 54.647 53.050 -0.060 0.000 0.853 293 N CB -0.303 38.188 38.487 0.006 0.000 1.008 293 N HN 0.526 nan 8.380 nan 0.000 0.424 294 Y N 1.562 121.743 120.300 -0.198 0.000 2.373 294 Y HA -0.019 4.546 4.550 0.026 0.000 0.293 294 Y C 2.006 177.768 175.900 -0.230 0.000 1.129 294 Y CA 0.425 58.406 58.100 -0.199 0.000 1.226 294 Y CB -0.419 38.050 38.460 0.015 0.000 1.000 294 Y HN 0.166 nan 8.280 nan 0.000 0.549 295 E N 0.003 120.164 120.200 -0.065 0.000 2.106 295 E HA -0.207 4.161 4.350 0.031 0.000 0.192 295 E C 2.071 178.609 176.600 -0.103 0.000 0.984 295 E CA 1.152 57.500 56.400 -0.085 0.000 0.806 295 E CB -0.062 29.576 29.700 -0.103 0.000 0.750 295 E HN 0.223 nan 8.360 nan 0.000 0.458 296 K N 1.413 121.733 120.400 -0.133 0.000 2.063 296 K HA -0.135 4.204 4.320 0.031 0.000 0.208 296 K C 1.889 178.353 176.600 -0.226 0.000 1.048 296 K CA 1.169 57.364 56.287 -0.152 0.000 0.928 296 K CB -0.133 32.270 32.500 -0.160 0.000 0.713 296 K HN 0.055 nan 8.250 nan 0.000 0.442 297 I N 0.505 120.850 120.570 -0.376 0.000 2.394 297 I HA -0.214 3.974 4.170 0.031 0.000 0.251 297 I C 2.292 178.207 176.117 -0.337 0.000 1.136 297 I CA 0.962 61.926 61.300 -0.561 0.000 1.425 297 I CB -0.384 36.993 38.000 -1.038 0.000 1.079 297 I HN 0.299 nan 8.210 nan 0.000 0.425 298 A N 0.506 123.211 122.820 -0.192 0.000 1.902 298 A HA -0.197 4.142 4.320 0.031 0.000 0.217 298 A C 2.375 179.986 177.584 0.045 0.000 1.181 298 A CA 2.384 54.408 52.037 -0.023 0.000 0.623 298 A CB -0.985 18.041 19.000 0.043 0.000 0.818 298 A HN 0.359 nan 8.150 nan 0.000 0.443 299 T N -0.879 113.668 114.554 -0.011 0.000 2.777 299 T HA -0.133 4.236 4.350 0.031 0.000 0.266 299 T C 2.089 176.802 174.700 0.022 0.000 1.040 299 T CA 1.460 63.568 62.100 0.013 0.000 1.141 299 T CB -0.212 68.645 68.868 -0.018 0.000 0.868 299 T HN 0.563 nan 8.240 nan 0.000 0.444 300 R N 0.381 120.865 120.500 -0.027 0.000 2.075 300 R HA -0.024 4.335 4.340 0.031 0.000 0.232 300 R C 2.399 178.737 176.300 0.064 0.000 1.126 300 R CA 1.089 57.187 56.100 -0.004 0.000 0.963 300 R CB -0.508 29.758 30.300 -0.058 0.000 0.858 300 R HN 0.263 nan 8.270 nan 0.000 0.435 301 L N 1.004 122.263 121.223 0.060 0.000 2.127 301 L HA -0.116 4.242 4.340 0.031 0.000 0.211 301 L C 1.926 178.955 176.870 0.264 0.000 1.089 301 L CA 1.760 56.697 54.840 0.162 0.000 0.757 301 L CB -0.311 41.747 42.059 -0.002 0.000 0.899 301 L HN 0.112 nan 8.230 nan 0.000 0.434 302 S N -0.534 115.353 115.700 0.311 0.000 2.399 302 S HA -0.097 4.391 4.470 0.031 0.000 0.231 302 S C 1.842 176.537 174.600 0.157 0.000 1.022 302 S CA 0.890 59.272 58.200 0.303 0.000 0.983 302 S CB -0.306 63.005 63.200 0.185 0.000 0.803 302 S HN 0.457 nan 8.310 nan 0.000 0.480 303 R N 1.055 121.615 120.500 0.099 0.000 2.275 303 R HA 0.159 4.518 4.340 0.031 0.000 0.199 303 R C 0.197 176.496 176.300 -0.001 0.000 0.989 303 R CA 0.090 56.214 56.100 0.041 0.000 1.016 303 R CB -0.658 29.656 30.300 0.022 0.000 0.918 303 R HN 0.269 nan 8.270 nan 0.000 0.473 304 V N 4.378 124.277 119.914 -0.025 0.000 2.493 304 V HA -0.089 4.050 4.120 0.031 0.000 0.292 304 V C 0.713 176.730 176.094 -0.127 0.000 1.016 304 V CA 0.544 62.733 62.300 -0.184 0.000 1.097 304 V CB 0.273 31.811 31.823 -0.476 0.000 0.947 304 V HN 0.488 nan 8.190 nan 0.000 0.479 305 N N 1.495 120.121 118.700 -0.123 0.000 2.110 305 N HA 0.152 4.911 4.740 0.031 0.000 0.230 305 N C -0.333 175.149 175.510 -0.048 0.000 1.353 305 N CA 0.032 53.049 53.050 -0.054 0.000 0.807 305 N CB 1.009 39.484 38.487 -0.020 0.000 1.244 305 N HN 0.509 nan 8.380 nan 0.000 0.504 306 S N -0.669 114.976 115.700 -0.092 0.000 2.533 306 S HA 0.873 5.362 4.470 0.031 0.000 0.271 306 S C -1.848 172.724 174.600 -0.046 0.000 1.143 306 S CA -0.029 58.145 58.200 -0.043 0.000 0.891 306 S CB 1.134 64.315 63.200 -0.032 0.000 1.105 306 S HN 0.713 nan 8.310 nan 0.000 0.468 307 A N 3.743 126.578 122.820 0.026 0.000 2.586 307 A HA 0.853 5.191 4.320 0.031 0.000 0.290 307 A C -3.238 174.383 177.584 0.063 0.000 1.086 307 A CA -1.149 50.914 52.037 0.043 0.000 0.665 307 A CB 0.263 19.356 19.000 0.155 0.000 1.279 307 A HN 0.609 nan 8.150 nan 0.000 0.423 308 P HA 0.179 nan 4.420 nan 0.000 0.267 308 P C -1.729 175.698 177.300 0.211 0.000 1.200 308 P CA -0.773 62.392 63.100 0.108 0.000 0.772 308 P CB 0.352 32.118 31.700 0.109 0.000 0.855 309 P HA -0.217 nan 4.420 nan 0.000 0.217 309 P C 0.516 177.893 177.300 0.129 0.000 1.151 309 P CA 1.708 64.880 63.100 0.120 0.000 0.849 309 P CB 0.110 31.855 31.700 0.076 0.000 0.787 310 E N -1.888 118.397 120.200 0.141 0.000 2.511 310 E HA -0.023 4.346 4.350 0.031 0.000 0.196 310 E C -0.020 176.538 176.600 -0.070 0.000 1.066 310 E CA 0.321 56.733 56.400 0.019 0.000 0.871 310 E CB -0.610 29.058 29.700 -0.053 0.000 0.863 310 E HN 0.463 nan 8.360 nan 0.000 0.520 311 Y N 0.567 120.910 120.300 0.072 0.000 2.341 311 Y HA 0.195 4.762 4.550 0.028 0.000 0.337 311 Y C 0.232 176.250 175.900 0.195 0.000 1.014 311 Y CA -1.140 57.038 58.100 0.131 0.000 1.111 311 Y CB 1.117 39.614 38.460 0.060 0.000 1.194 311 Y HN -0.165 nan 8.280 nan 0.000 0.462 312 D N 4.481 125.103 120.400 0.370 0.000 2.365 312 D HA 0.150 4.808 4.640 0.031 0.000 0.237 312 D C 0.992 177.546 176.300 0.422 0.000 1.190 312 D CA 0.286 54.458 54.000 0.286 0.000 0.867 312 D CB 0.714 41.606 40.800 0.153 0.000 1.050 312 D HN 0.652 nan 8.370 nan 0.000 0.491 313 I N 3.247 124.046 120.570 0.381 0.000 2.163 313 I HA -0.334 3.855 4.170 0.031 0.000 0.243 313 I C 1.946 178.326 176.117 0.439 0.000 1.085 313 I CA 1.051 62.627 61.300 0.458 0.000 1.347 313 I CB -0.236 37.916 38.000 0.253 0.000 1.044 313 I HN 0.428 nan 8.210 nan 0.000 0.408 314 N N 0.257 119.125 118.700 0.280 0.000 2.104 314 N HA -0.207 4.552 4.740 0.031 0.000 0.190 314 N C 1.819 177.454 175.510 0.208 0.000 1.024 314 N CA 1.054 54.245 53.050 0.234 0.000 0.853 314 N CB -0.093 38.489 38.487 0.158 0.000 1.008 314 N HN 0.387 nan 8.380 nan 0.000 0.424 315 E N 0.143 120.428 120.200 0.143 0.000 2.038 315 E HA -0.192 4.177 4.350 0.031 0.000 0.195 315 E C 1.451 178.008 176.600 -0.072 0.000 1.000 315 E CA 1.221 57.613 56.400 -0.014 0.000 0.803 315 E CB -0.067 29.550 29.700 -0.138 0.000 0.750 315 E HN 0.451 nan 8.360 nan 0.000 0.448 316 Y N 0.776 121.130 120.300 0.090 0.000 2.352 316 Y HA -0.105 4.462 4.550 0.028 0.000 0.292 316 Y C 2.209 178.171 175.900 0.103 0.000 1.136 316 Y CA 0.980 59.024 58.100 -0.094 0.000 1.227 316 Y CB 0.057 38.344 38.460 -0.289 0.000 0.991 316 Y HN -0.073 nan 8.280 nan 0.000 0.545 317 K N -0.028 120.674 120.400 0.502 0.000 2.025 317 K HA -0.163 4.176 4.320 0.031 0.000 0.207 317 K C 1.523 178.303 176.600 0.300 0.000 1.049 317 K CA 1.574 58.166 56.287 0.507 0.000 0.933 317 K CB -0.155 32.626 32.500 0.468 0.000 0.714 317 K HN 0.264 nan 8.250 nan 0.000 0.438 318 D N -0.016 120.525 120.400 0.235 0.000 2.117 318 D HA -0.194 4.465 4.640 0.031 0.000 0.197 318 D C 1.772 178.148 176.300 0.127 0.000 0.987 318 D CA 1.121 55.226 54.000 0.175 0.000 0.829 318 D CB -0.320 40.541 40.800 0.102 0.000 0.961 318 D HN 0.173 nan 8.370 nan 0.000 0.460 319 Y N 0.476 120.732 120.300 -0.073 0.000 2.097 319 Y HA -0.247 4.319 4.550 0.027 0.000 0.282 319 Y C 2.053 177.965 175.900 0.020 0.000 1.152 319 Y CA 1.488 59.488 58.100 -0.167 0.000 1.136 319 Y CB -0.416 37.739 38.460 -0.508 0.000 0.975 319 Y HN -0.144 nan 8.280 nan 0.000 0.498 320 F N 0.045 120.272 119.950 0.460 0.000 2.502 320 F HA -0.112 4.430 4.527 0.025 0.000 0.298 320 F C 2.531 178.511 175.800 0.300 0.000 1.111 320 F CA 1.219 59.492 58.000 0.454 0.000 1.445 320 F CB -0.913 38.419 39.000 0.553 0.000 1.081 320 F HN 0.186 nan 8.300 nan 0.000 0.558 321 Q N -0.688 119.288 119.800 0.294 0.000 2.079 321 Q HA -0.240 4.119 4.340 0.031 0.000 0.200 321 Q C 2.215 178.344 176.000 0.214 0.000 0.974 321 Q CA 1.901 57.808 55.803 0.173 0.000 0.840 321 Q CB -0.406 28.456 28.738 0.207 0.000 0.898 321 Q HN 0.558 nan 8.270 nan 0.000 0.430 322 W N 1.590 122.904 121.300 0.023 0.000 2.380 322 W HA -0.176 4.497 4.660 0.021 0.000 0.317 322 W C 2.223 178.734 176.519 -0.014 0.000 1.196 322 W CA 1.945 59.260 57.345 -0.050 0.000 1.307 322 W CB -0.399 28.912 29.460 -0.248 0.000 1.157 322 W HN -0.001 nan 8.180 nan 0.000 0.483 323 K N -0.694 119.620 120.400 -0.144 0.000 2.107 323 K HA -0.292 4.047 4.320 0.031 0.000 0.211 323 K C 1.494 177.733 176.600 -0.603 0.000 1.049 323 K CA 2.197 58.153 56.287 -0.551 0.000 0.927 323 K CB -0.802 31.572 32.500 -0.209 0.000 0.714 323 K HN 0.368 nan 8.250 nan 0.000 0.452 324 Y N -0.170 120.050 120.300 -0.132 0.000 2.493 324 Y HA 0.240 4.811 4.550 0.033 0.000 0.275 324 Y C 0.889 176.798 175.900 0.015 0.000 1.183 324 Y CA 0.060 58.047 58.100 -0.189 0.000 1.258 324 Y CB 0.733 38.983 38.460 -0.352 0.000 1.108 324 Y HN 0.278 nan 8.280 nan 0.000 0.521 325 G N 1.688 110.507 108.800 0.033 0.000 2.371 325 G HA2 -0.285 3.694 3.960 0.031 0.000 0.299 325 G HA3 -0.285 3.694 3.960 0.031 0.000 0.299 325 G C -0.382 174.618 174.900 0.167 0.000 1.014 325 G CA 0.118 45.264 45.100 0.077 0.000 1.097 325 G HN 0.354 nan 8.290 nan 0.000 0.512 326 L N -0.405 120.925 121.223 0.177 0.000 2.334 326 L HA 0.628 4.987 4.340 0.031 0.000 0.272 326 L C -0.215 176.799 176.870 0.240 0.000 1.020 326 L CA -1.293 53.678 54.840 0.218 0.000 0.812 326 L CB 1.381 43.591 42.059 0.251 0.000 1.264 326 L HN -0.038 nan 8.230 nan 0.000 0.439 327 D N 1.166 121.698 120.400 0.221 0.000 2.168 327 D HA 0.232 4.891 4.640 0.031 0.000 0.246 327 D C -0.509 175.906 176.300 0.192 0.000 1.050 327 D CA -0.368 53.741 54.000 0.181 0.000 0.857 327 D CB 2.253 43.120 40.800 0.112 0.000 1.169 327 D HN 0.301 nan 8.370 nan 0.000 0.453 328 K N 2.127 122.606 120.400 0.132 0.000 2.234 328 K HA 0.232 4.571 4.320 0.031 0.000 0.277 328 K C -0.176 176.362 176.600 -0.103 0.000 1.038 328 K CA -0.449 55.774 56.287 -0.108 0.000 0.888 328 K CB 0.586 33.022 32.500 -0.106 0.000 1.091 328 K HN 0.313 nan 8.250 nan 0.000 0.467 329 N N 1.778 120.388 118.700 -0.149 0.000 2.354 329 N HA 0.034 4.793 4.740 0.031 0.000 0.246 329 N C 1.067 176.527 175.510 -0.083 0.000 1.285 329 N CA -0.061 52.940 53.050 -0.083 0.000 0.925 329 N CB 0.691 39.136 38.487 -0.070 0.000 1.174 329 N HN 0.641 nan 8.380 nan 0.000 0.478 330 A N 0.819 123.612 122.820 -0.046 0.000 1.908 330 A HA -0.231 4.108 4.320 0.031 0.000 0.218 330 A C 1.419 178.978 177.584 -0.043 0.000 1.181 330 A CA 2.106 54.123 52.037 -0.035 0.000 0.627 330 A CB -0.760 18.229 19.000 -0.018 0.000 0.818 330 A HN 0.904 nan 8.150 nan 0.000 0.445 331 D N -2.236 118.134 120.400 -0.049 0.000 2.378 331 D HA 0.269 4.928 4.640 0.031 0.000 0.227 331 D C 1.182 177.441 176.300 -0.068 0.000 1.012 331 D CA 1.077 55.050 54.000 -0.045 0.000 0.905 331 D CB -0.549 40.230 40.800 -0.035 0.000 0.895 331 D HN 0.849 nan 8.370 nan 0.000 0.532 332 G N -0.322 108.407 108.800 -0.118 0.000 2.175 332 G HA2 -0.280 3.699 3.960 0.031 0.000 0.244 332 G HA3 -0.280 3.699 3.960 0.031 0.000 0.244 332 G C 0.438 175.139 174.900 -0.332 0.000 0.982 332 G CA 0.378 45.368 45.100 -0.183 0.000 0.641 332 G HN 0.844 nan 8.290 nan 0.000 0.527 333 S N -0.529 115.016 115.700 -0.258 0.000 2.645 333 S HA 0.771 5.260 4.470 0.031 0.000 0.266 333 S C -0.244 174.118 174.600 -0.395 0.000 1.258 333 S CA -0.557 57.511 58.200 -0.219 0.000 0.990 333 S CB 1.352 64.514 63.200 -0.062 0.000 0.967 333 S HN 0.486 nan 8.310 nan 0.000 0.556 334 Y N -0.035 120.299 120.300 0.056 0.000 2.429 334 Y HA 0.599 5.170 4.550 0.034 0.000 0.342 334 Y C 0.591 176.516 175.900 0.042 0.000 1.004 334 Y CA -0.640 57.498 58.100 0.064 0.000 1.075 334 Y CB 2.287 40.802 38.460 0.092 0.000 1.214 334 Y HN 0.913 nan 8.280 nan 0.000 0.455 335 T N -1.008 113.657 114.554 0.184 0.000 2.886 335 T HA 0.555 4.924 4.350 0.031 0.000 0.292 335 T C -0.659 174.114 174.700 0.123 0.000 1.012 335 T CA -1.075 61.091 62.100 0.111 0.000 0.982 335 T CB 0.737 69.643 68.868 0.064 0.000 1.018 335 T HN 0.669 nan 8.240 nan 0.000 0.451 336 V N 1.526 121.491 119.914 0.086 0.000 2.599 336 V HA 0.360 4.499 4.120 0.031 0.000 0.300 336 V C 0.472 176.623 176.094 0.095 0.000 1.034 336 V CA -0.712 61.645 62.300 0.096 0.000 1.115 336 V CB 0.308 32.147 31.823 0.026 0.000 0.934 336 V HN 0.989 nan 8.190 nan 0.000 0.485 337 N N 3.841 122.622 118.700 0.136 0.000 2.419 337 N HA 0.141 4.900 4.740 0.031 0.000 0.264 337 N C 0.913 176.517 175.510 0.157 0.000 1.031 337 N CA -0.341 52.784 53.050 0.126 0.000 0.951 337 N CB 1.483 40.045 38.487 0.125 0.000 1.101 337 N HN 0.830 nan 8.380 nan 0.000 0.488 338 E N 3.511 123.789 120.200 0.130 0.000 2.070 338 E HA -0.219 4.150 4.350 0.031 0.000 0.197 338 E C 0.820 177.547 176.600 0.212 0.000 1.004 338 E CA 1.698 58.199 56.400 0.168 0.000 0.805 338 E CB -0.004 29.768 29.700 0.121 0.000 0.744 338 E HN 0.659 nan 8.360 nan 0.000 0.451 339 N N 0.752 119.542 118.700 0.149 0.000 2.106 339 N HA -0.103 4.655 4.740 0.031 0.000 0.188 339 N C 1.738 177.323 175.510 0.126 0.000 1.029 339 N CA 1.064 54.190 53.050 0.126 0.000 0.848 339 N CB -0.145 38.395 38.487 0.088 0.000 1.007 339 N HN 0.104 nan 8.380 nan 0.000 0.423 340 K N -0.144 120.333 120.400 0.129 0.000 2.063 340 K HA -0.134 4.204 4.320 0.031 0.000 0.208 340 K C 1.759 178.434 176.600 0.125 0.000 1.048 340 K CA 1.066 57.414 56.287 0.103 0.000 0.928 340 K CB -0.318 32.243 32.500 0.101 0.000 0.713 340 K HN 0.137 nan 8.250 nan 0.000 0.442 341 F N 2.781 122.778 119.950 0.077 0.000 2.102 341 F HA -0.196 4.351 4.527 0.033 0.000 0.298 341 F C 1.799 177.660 175.800 0.102 0.000 1.105 341 F CA 1.416 59.468 58.000 0.087 0.000 1.239 341 F CB -0.236 38.788 39.000 0.039 0.000 0.991 341 F HN 0.038 nan 8.300 nan 0.000 0.474 342 N N 0.544 119.322 118.700 0.130 0.000 2.149 342 N HA -0.169 4.590 4.740 0.031 0.000 0.188 342 N C 1.644 177.171 175.510 0.029 0.000 1.019 342 N CA 1.408 54.529 53.050 0.117 0.000 0.857 342 N CB -0.426 38.174 38.487 0.189 0.000 0.997 342 N HN 0.397 nan 8.380 nan 0.000 0.426 343 E N 0.682 120.882 120.200 0.001 0.000 2.208 343 E HA 0.017 4.386 4.350 0.031 0.000 0.193 343 E C 2.117 178.654 176.600 -0.105 0.000 0.988 343 E CA 0.198 56.580 56.400 -0.030 0.000 0.828 343 E CB 0.004 29.699 29.700 -0.009 0.000 0.763 343 E HN 0.475 nan 8.360 nan 0.000 0.478 344 I N -0.241 120.225 120.570 -0.174 0.000 2.277 344 I HA -0.238 3.950 4.170 0.031 0.000 0.243 344 I C 2.369 178.299 176.117 -0.312 0.000 1.094 344 I CA 0.694 61.837 61.300 -0.262 0.000 1.393 344 I CB -0.319 37.551 38.000 -0.216 0.000 1.078 344 I HN 0.017 nan 8.210 nan 0.000 0.417 345 Y N 2.062 122.066 120.300 -0.494 0.000 2.165 345 Y HA -0.334 4.238 4.550 0.037 0.000 0.286 345 Y C 2.578 178.386 175.900 -0.154 0.000 1.155 345 Y CA 1.900 59.783 58.100 -0.361 0.000 1.164 345 Y CB -0.188 38.074 38.460 -0.331 0.000 0.978 345 Y HN -0.033 nan 8.280 nan 0.000 0.513 346 K N 0.343 120.720 120.400 -0.038 0.000 2.002 346 K HA -0.238 4.101 4.320 0.031 0.000 0.209 346 K C 2.365 178.846 176.600 -0.199 0.000 1.048 346 K CA 1.833 58.079 56.287 -0.068 0.000 0.930 346 K CB -0.264 32.226 32.500 -0.016 0.000 0.714 346 K HN 0.238 nan 8.250 nan 0.000 0.438 347 K N 0.809 121.075 120.400 -0.223 0.000 2.063 347 K HA -0.163 4.175 4.320 0.031 0.000 0.208 347 K C 2.055 178.477 176.600 -0.296 0.000 1.048 347 K CA 1.378 57.504 56.287 -0.269 0.000 0.928 347 K CB -0.126 32.264 32.500 -0.184 0.000 0.713 347 K HN 0.132 nan 8.250 nan 0.000 0.442 348 L N -0.143 120.842 121.223 -0.396 0.000 2.042 348 L HA -0.197 4.162 4.340 0.031 0.000 0.210 348 L C 1.542 178.094 176.870 -0.530 0.000 1.076 348 L CA 1.330 55.861 54.840 -0.515 0.000 0.749 348 L CB -0.300 41.227 42.059 -0.887 0.000 0.893 348 L HN 0.241 nan 8.230 nan 0.000 0.432 349 Y N -1.546 118.656 120.300 -0.164 0.000 2.485 349 Y HA 0.064 4.635 4.550 0.034 0.000 0.260 349 Y C 2.437 178.261 175.900 -0.128 0.000 1.173 349 Y CA 0.090 58.120 58.100 -0.117 0.000 1.252 349 Y CB -0.362 37.927 38.460 -0.285 0.000 1.123 349 Y HN 0.143 nan 8.280 nan 0.000 0.524 350 S N -0.900 114.682 115.700 -0.196 0.000 2.489 350 S HA -0.004 4.485 4.470 0.031 0.000 0.228 350 S C 0.114 174.491 174.600 -0.373 0.000 0.995 350 S CA 0.155 58.151 58.200 -0.340 0.000 0.934 350 S CB -0.651 62.207 63.200 -0.570 0.000 0.771 350 S HN 0.102 nan 8.310 nan 0.000 0.522 351 F N 3.095 123.037 119.950 -0.013 0.000 2.405 351 F HA 0.580 5.147 4.527 0.067 0.000 0.355 351 F C 0.733 176.529 175.800 -0.006 0.000 1.121 351 F CA -0.545 57.440 58.000 -0.024 0.000 1.112 351 F CB 1.466 40.424 39.000 -0.071 0.000 1.126 351 F HN 0.110 nan 8.300 nan 0.000 0.481 352 T N -1.340 113.304 114.554 0.150 0.000 2.903 352 T HA 0.302 4.670 4.350 0.031 0.000 0.299 352 T C 0.607 175.323 174.700 0.026 0.000 1.093 352 T CA -0.801 61.344 62.100 0.075 0.000 1.002 352 T CB 1.933 70.815 68.868 0.023 0.000 1.127 352 T HN 0.654 nan 8.240 nan 0.000 0.488 353 E N 0.416 120.618 120.200 0.003 0.000 2.051 353 E HA -0.144 4.225 4.350 0.031 0.000 0.192 353 E C 1.602 178.102 176.600 -0.167 0.000 0.991 353 E CA 1.141 57.527 56.400 -0.023 0.000 0.799 353 E CB -0.031 29.731 29.700 0.103 0.000 0.748 353 E HN 0.650 nan 8.360 nan 0.000 0.449 354 I N 1.573 121.915 120.570 -0.381 0.000 2.127 354 I HA -0.264 3.925 4.170 0.031 0.000 0.241 354 I C 2.286 178.336 176.117 -0.112 0.000 1.075 354 I CA 1.758 62.870 61.300 -0.312 0.000 1.334 354 I CB -1.252 36.530 38.000 -0.365 0.000 1.040 354 I HN 0.249 nan 8.210 nan 0.000 0.405 355 D N 0.839 121.198 120.400 -0.068 0.000 2.092 355 D HA -0.185 4.474 4.640 0.031 0.000 0.193 355 D C 2.401 178.734 176.300 0.056 0.000 0.994 355 D CA 1.238 55.235 54.000 -0.006 0.000 0.828 355 D CB -0.057 40.743 40.800 -0.000 0.000 0.963 355 D HN 0.233 nan 8.370 nan 0.000 0.450 356 L N 0.008 121.290 121.223 0.098 0.000 2.083 356 L HA -0.149 4.210 4.340 0.031 0.000 0.209 356 L C 2.583 179.617 176.870 0.274 0.000 1.083 356 L CA 1.137 56.112 54.840 0.225 0.000 0.752 356 L CB -0.525 41.640 42.059 0.177 0.000 0.899 356 L HN 0.114 nan 8.230 nan 0.000 0.433 357 A N 0.204 123.093 122.820 0.114 0.000 1.933 357 A HA -0.236 4.103 4.320 0.031 0.000 0.218 357 A C 1.994 179.649 177.584 0.119 0.000 1.175 357 A CA 2.116 54.213 52.037 0.100 0.000 0.628 357 A CB -0.779 18.233 19.000 0.021 0.000 0.814 357 A HN 0.531 nan 8.150 nan 0.000 0.444 358 N N -0.403 118.339 118.700 0.071 0.000 2.058 358 N HA -0.146 4.613 4.740 0.031 0.000 0.191 358 N C 1.695 177.239 175.510 0.056 0.000 1.037 358 N CA 1.455 54.532 53.050 0.045 0.000 0.848 358 N CB -0.172 38.325 38.487 0.016 0.000 1.021 358 N HN 0.450 nan 8.380 nan 0.000 0.422 359 K N 0.119 120.561 120.400 0.068 0.000 2.209 359 K HA -0.090 4.249 4.320 0.031 0.000 0.204 359 K C 0.975 177.542 176.600 -0.055 0.000 1.048 359 K CA 0.923 57.210 56.287 0.001 0.000 0.940 359 K CB -0.108 32.387 32.500 -0.007 0.000 0.729 359 K HN 0.199 nan 8.250 nan 0.000 0.451 360 F N 1.082 121.027 119.950 -0.009 0.000 2.797 360 F HA 0.073 4.622 4.527 0.037 0.000 0.302 360 F C 0.052 175.846 175.800 -0.010 0.000 1.130 360 F CA 0.125 58.117 58.000 -0.012 0.000 1.387 360 F CB 0.060 39.055 39.000 -0.008 0.000 1.107 360 F HN -0.147 nan 8.300 nan 0.000 0.577 361 K N -0.003 120.470 120.400 0.123 0.000 3.096 361 K HA -0.162 4.177 4.320 0.031 0.000 0.266 361 K C -0.902 175.758 176.600 0.101 0.000 1.043 361 K CA 0.083 56.415 56.287 0.076 0.000 0.758 361 K CB -1.801 30.723 32.500 0.040 0.000 1.260 361 K HN 0.038 nan 8.250 nan 0.000 0.481 362 V N 0.934 120.924 119.914 0.126 0.000 2.417 362 V HA 0.222 4.361 4.120 0.031 0.000 0.291 362 V C 0.262 176.407 176.094 0.084 0.000 1.024 362 V CA -0.823 61.549 62.300 0.120 0.000 0.861 362 V CB 1.722 33.620 31.823 0.125 0.000 0.985 362 V HN 0.158 nan 8.190 nan 0.000 0.436 363 K N 3.690 124.134 120.400 0.073 0.000 2.350 363 K HA 0.411 4.749 4.320 0.031 0.000 0.279 363 K C -0.659 176.045 176.600 0.173 0.000 1.027 363 K CA 0.221 56.530 56.287 0.037 0.000 0.969 363 K CB 0.624 33.020 32.500 -0.173 0.000 0.954 363 K HN 0.800 nan 8.250 nan 0.000 0.474 364 C N 5.204 124.550 119.300 0.078 0.000 2.994 364 C HA 0.622 5.101 4.460 0.031 0.000 0.305 364 C C -0.645 174.089 174.990 -0.427 0.000 1.251 364 C CA -1.027 57.911 59.018 -0.134 0.000 1.478 364 C CB 0.932 28.649 27.740 -0.038 0.000 1.922 364 C HN 1.122 nan 8.230 nan 0.000 0.472 365 R N 3.564 123.545 120.500 -0.865 0.000 2.861 365 R HA 0.076 4.435 4.340 0.031 0.000 0.268 365 R C 0.733 177.030 176.300 -0.004 0.000 1.027 365 R CA 0.147 55.910 56.100 -0.560 0.000 1.163 365 R CB 0.306 30.366 30.300 -0.402 0.000 1.060 365 R HN 0.855 nan 8.270 nan 0.000 0.483 366 N N -0.161 118.583 118.700 0.073 0.000 2.368 366 N HA -0.061 4.698 4.740 0.031 0.000 0.176 366 N C -0.506 175.176 175.510 0.286 0.000 1.021 366 N CA 1.240 54.385 53.050 0.158 0.000 0.888 366 N CB 0.331 38.883 38.487 0.108 0.000 0.995 366 N HN 0.784 nan 8.380 nan 0.000 0.437 367 T N -2.946 111.721 114.554 0.189 0.000 2.916 367 T HA 0.215 4.583 4.350 0.031 0.000 0.292 367 T C 0.656 175.164 174.700 -0.321 0.000 1.055 367 T CA -0.765 61.427 62.100 0.153 0.000 1.009 367 T CB 1.404 70.328 68.868 0.094 0.000 1.118 367 T HN 0.061 nan 8.240 nan 0.000 0.497 368 Y N 1.613 121.526 120.300 -0.644 0.000 2.114 368 Y HA 0.147 4.714 4.550 0.028 0.000 0.284 368 Y C 0.615 176.212 175.900 -0.506 0.000 1.143 368 Y CA 0.806 58.277 58.100 -1.049 0.000 1.135 368 Y CB -0.112 37.985 38.460 -0.604 0.000 0.980 368 Y HN 0.634 nan 8.280 nan 0.000 0.499 369 F N 3.463 123.071 119.950 -0.570 0.000 2.405 369 F HA 0.340 4.884 4.527 0.030 0.000 0.358 369 F C -0.147 175.359 175.800 -0.490 0.000 1.151 369 F CA -2.008 55.635 58.000 -0.594 0.000 1.161 369 F CB -0.615 38.239 39.000 -0.244 0.000 1.245 369 F HN 0.086 nan 8.300 nan 0.000 0.545 370 I N 2.176 122.262 120.570 -0.808 0.000 3.002 370 I HA 0.564 4.753 4.170 0.031 0.000 0.310 370 I C -1.111 174.481 176.117 -0.874 0.000 1.087 370 I CA -1.386 59.477 61.300 -0.728 0.000 1.017 370 I CB 2.102 39.795 38.000 -0.511 0.000 1.226 370 I HN 0.303 nan 8.210 nan 0.000 0.443 371 K N 4.307 124.369 120.400 -0.564 0.000 2.231 371 K HA 0.316 4.655 4.320 0.031 0.000 0.275 371 K C -1.456 175.021 176.600 -0.204 0.000 1.105 371 K CA -0.228 55.824 56.287 -0.392 0.000 0.931 371 K CB -0.108 32.241 32.500 -0.251 0.000 1.296 371 K HN 0.546 nan 8.250 nan 0.000 0.446 372 Y N 0.824 120.983 120.300 -0.236 0.000 2.457 372 Y HA 0.811 5.378 4.550 0.028 0.000 0.333 372 Y C 0.514 176.241 175.900 -0.288 0.000 1.119 372 Y CA -2.219 55.733 58.100 -0.248 0.000 1.143 372 Y CB 0.436 38.686 38.460 -0.349 0.000 1.230 372 Y HN 0.433 nan 8.280 nan 0.000 0.469 373 G N 0.931 109.676 108.800 -0.092 0.000 2.552 373 G HA2 0.630 4.609 3.960 0.031 0.000 0.318 373 G HA3 0.630 4.609 3.960 0.031 0.000 0.318 373 G C -1.887 172.712 174.900 -0.502 0.000 1.240 373 G CA -0.824 44.194 45.100 -0.138 0.000 1.002 373 G HN 0.471 nan 8.290 nan 0.000 0.493 374 F N -1.493 118.327 119.950 -0.217 0.000 2.611 374 F HA 0.742 5.285 4.527 0.026 0.000 0.324 374 F C -0.285 175.394 175.800 -0.201 0.000 1.061 374 F CA -0.811 56.964 58.000 -0.375 0.000 0.954 374 F CB 2.576 40.960 39.000 -1.027 0.000 1.301 374 F HN 0.363 nan 8.300 nan 0.000 0.482 375 L N 1.926 123.183 121.223 0.057 0.000 2.472 375 L HA 0.489 4.848 4.340 0.031 0.000 0.260 375 L C -1.073 175.843 176.870 0.076 0.000 0.963 375 L CA -0.822 54.048 54.840 0.050 0.000 0.829 375 L CB 1.786 43.810 42.059 -0.057 0.000 1.348 375 L HN 0.465 nan 8.230 nan 0.000 0.408 376 K N 2.674 123.080 120.400 0.009 0.000 2.412 376 K HA 0.385 4.724 4.320 0.031 0.000 0.284 376 K C -0.958 175.497 176.600 -0.241 0.000 1.046 376 K CA -0.027 56.056 56.287 -0.340 0.000 0.999 376 K CB 0.467 32.758 32.500 -0.348 0.000 0.941 376 K HN 0.414 nan 8.250 nan 0.000 0.474 377 V N 8.194 127.951 119.914 -0.260 0.000 2.740 377 V HA 0.157 4.296 4.120 0.031 0.000 0.303 377 V C -1.464 174.577 176.094 -0.088 0.000 1.054 377 V CA -1.105 61.127 62.300 -0.113 0.000 1.106 377 V CB 0.566 32.350 31.823 -0.065 0.000 0.957 377 V HN 0.934 nan 8.190 nan 0.000 0.486 378 P HA 0.057 nan 4.420 nan 0.000 0.277 378 P C -0.442 176.878 177.300 0.034 0.000 1.276 378 P CA -0.657 62.453 63.100 0.017 0.000 0.788 378 P CB 0.416 32.151 31.700 0.059 0.000 1.114 379 N N 0.329 119.050 118.700 0.034 0.000 2.399 379 N HA -0.009 4.750 4.740 0.031 0.000 0.284 379 N C 1.052 176.593 175.510 0.052 0.000 1.283 379 N CA 0.265 53.333 53.050 0.029 0.000 0.972 379 N CB -0.854 37.652 38.487 0.031 0.000 1.328 379 N HN 0.281 nan 8.380 nan 0.000 0.486 380 L N 2.903 124.122 121.223 -0.007 0.000 2.362 380 L HA -0.092 4.266 4.340 0.031 0.000 0.219 380 L C 1.639 178.543 176.870 0.057 0.000 1.134 380 L CA 0.680 55.486 54.840 -0.057 0.000 0.807 380 L CB -0.114 41.767 42.059 -0.297 0.000 0.927 380 L HN 0.546 nan 8.230 nan 0.000 0.447 381 L N -0.983 120.267 121.223 0.046 0.000 2.599 381 L HA 0.032 4.391 4.340 0.031 0.000 0.230 381 L C 0.556 177.464 176.870 0.063 0.000 1.141 381 L CA 0.113 54.986 54.840 0.056 0.000 0.877 381 L CB -0.224 41.858 42.059 0.039 0.000 1.009 381 L HN 0.140 nan 8.230 nan 0.000 0.447 382 D N 0.450 120.895 120.400 0.075 0.000 2.359 382 D HA 0.020 4.679 4.640 0.031 0.000 0.230 382 D C 0.403 176.753 176.300 0.084 0.000 1.118 382 D CA -0.180 53.861 54.000 0.069 0.000 0.844 382 D CB 1.206 42.046 40.800 0.066 0.000 1.059 382 D HN -0.008 nan 8.370 nan 0.000 0.493 383 D N 2.311 122.746 120.400 0.059 0.000 2.384 383 D HA -0.156 4.503 4.640 0.031 0.000 0.222 383 D C 1.071 177.397 176.300 0.044 0.000 0.976 383 D CA 0.587 54.614 54.000 0.045 0.000 0.915 383 D CB 0.316 41.129 40.800 0.022 0.000 0.896 383 D HN 0.518 nan 8.370 nan 0.000 0.523 384 D N -0.440 119.992 120.400 0.053 0.000 2.347 384 D HA 0.019 4.678 4.640 0.031 0.000 0.213 384 D C 1.781 178.128 176.300 0.078 0.000 0.985 384 D CA 0.418 54.448 54.000 0.050 0.000 0.879 384 D CB 0.268 41.093 40.800 0.041 0.000 0.919 384 D HN 0.199 nan 8.370 nan 0.000 0.526 385 I N -1.701 118.937 120.570 0.115 0.000 3.443 385 I HA 0.131 4.319 4.170 0.031 0.000 0.277 385 I C -0.320 175.967 176.117 0.282 0.000 1.169 385 I CA -0.157 61.257 61.300 0.190 0.000 1.419 385 I CB 0.572 38.689 38.000 0.195 0.000 1.331 385 I HN -0.164 nan 8.210 nan 0.000 0.458 386 Y N 2.058 122.386 120.300 0.047 0.000 2.386 386 Y HA 0.418 4.986 4.550 0.029 0.000 0.334 386 Y C -0.177 175.685 175.900 -0.062 0.000 1.002 386 Y CA -0.977 57.081 58.100 -0.070 0.000 1.068 386 Y CB 1.497 39.832 38.460 -0.208 0.000 1.203 386 Y HN 0.000 nan 8.280 nan 0.000 0.443 387 T N 0.902 115.203 114.554 -0.421 0.000 2.942 387 T HA 0.414 4.782 4.350 0.031 0.000 0.289 387 T C 0.554 175.031 174.700 -0.372 0.000 1.044 387 T CA -0.631 61.313 62.100 -0.259 0.000 1.023 387 T CB 1.345 70.124 68.868 -0.149 0.000 1.123 387 T HN 0.374 nan 8.240 nan 0.000 0.512 388 V N 1.632 121.453 119.914 -0.154 0.000 2.295 388 V HA -0.161 3.977 4.120 0.031 0.000 0.246 388 V C 3.084 179.124 176.094 -0.091 0.000 1.049 388 V CA 2.535 64.780 62.300 -0.092 0.000 1.024 388 V CB -1.132 30.678 31.823 -0.021 0.000 0.648 388 V HN 1.084 nan 8.190 nan 0.000 0.447 389 S N 0.057 115.704 115.700 -0.088 0.000 2.387 389 S HA -0.120 4.368 4.470 0.031 0.000 0.226 389 S C 1.540 176.098 174.600 -0.070 0.000 1.026 389 S CA 1.412 59.575 58.200 -0.062 0.000 0.972 389 S CB -0.198 62.968 63.200 -0.056 0.000 0.814 389 S HN 0.762 nan 8.310 nan 0.000 0.477 390 E N 0.462 120.582 120.200 -0.133 0.000 2.641 390 E HA 0.380 4.749 4.350 0.031 0.000 0.224 390 E C 1.162 177.632 176.600 -0.217 0.000 0.951 390 E CA 0.020 56.351 56.400 -0.115 0.000 1.102 390 E CB 0.917 30.572 29.700 -0.074 0.000 1.091 390 E HN 0.544 nan 8.360 nan 0.000 0.507 391 G N 1.796 110.272 108.800 -0.540 0.000 2.556 391 G HA2 -0.380 3.599 3.960 0.031 0.000 0.283 391 G HA3 -0.380 3.599 3.960 0.031 0.000 0.283 391 G C 0.443 174.966 174.900 -0.629 0.000 1.177 391 G CA 0.439 44.900 45.100 -1.064 0.000 0.978 391 G HN 0.193 nan 8.290 nan 0.000 0.554 392 F N 1.851 121.771 119.950 -0.050 0.000 2.367 392 F HA 0.170 4.716 4.527 0.032 0.000 0.298 392 F C 2.077 177.891 175.800 0.023 0.000 1.094 392 F CA 1.042 59.092 58.000 0.083 0.000 1.409 392 F CB -0.124 38.968 39.000 0.153 0.000 1.064 392 F HN 0.179 nan 8.300 nan 0.000 0.528 393 N N 1.852 120.658 118.700 0.176 0.000 3.243 393 N HA 0.088 4.847 4.740 0.031 0.000 0.310 393 N C -0.184 175.355 175.510 0.048 0.000 1.313 393 N CA 0.210 53.326 53.050 0.110 0.000 1.204 393 N CB -0.364 38.182 38.487 0.098 0.000 1.483 393 N HN 0.224 nan 8.380 nan 0.000 0.553 394 I N 0.572 121.170 120.570 0.046 0.000 2.578 394 I HA -0.037 4.151 4.170 0.031 0.000 0.286 394 I C 1.708 177.836 176.117 0.019 0.000 1.126 394 I CA 0.143 61.452 61.300 0.016 0.000 1.380 394 I CB -0.162 37.850 38.000 0.021 0.000 1.408 394 I HN 0.375 nan 8.210 nan 0.000 0.532 395 G N 5.953 114.757 108.800 0.007 0.000 2.704 395 G HA2 -0.495 3.483 3.960 0.031 0.000 0.344 395 G HA3 -0.495 3.483 3.960 0.031 0.000 0.344 395 G C 1.117 176.026 174.900 0.016 0.000 1.200 395 G CA 1.075 46.180 45.100 0.008 0.000 0.962 395 G HN 0.743 nan 8.290 nan 0.000 0.552 396 N N 0.393 119.102 118.700 0.016 0.000 2.091 396 N HA -0.092 4.667 4.740 0.031 0.000 0.193 396 N C 2.369 177.895 175.510 0.027 0.000 1.021 396 N CA 1.578 54.639 53.050 0.018 0.000 0.862 396 N CB -0.243 38.253 38.487 0.015 0.000 1.018 396 N HN 0.567 nan 8.380 nan 0.000 0.429 397 L N 0.330 121.574 121.223 0.035 0.000 2.633 397 L HA -0.007 4.352 4.340 0.031 0.000 0.235 397 L C 2.136 179.042 176.870 0.061 0.000 1.163 397 L CA 0.113 54.983 54.840 0.050 0.000 0.859 397 L CB -0.213 41.884 42.059 0.063 0.000 0.973 397 L HN 0.256 nan 8.230 nan 0.000 0.451 398 A N -0.631 122.217 122.820 0.046 0.000 2.123 398 A HA 0.088 4.427 4.320 0.031 0.000 0.214 398 A C 1.078 178.689 177.584 0.045 0.000 1.152 398 A CA 0.094 52.159 52.037 0.046 0.000 0.728 398 A CB -0.102 18.915 19.000 0.029 0.000 0.814 398 A HN 0.120 nan 8.150 nan 0.000 0.464 399 V N 1.724 121.663 119.914 0.042 0.000 2.479 399 V HA 0.092 4.231 4.120 0.031 0.000 0.281 399 V C 0.511 176.641 176.094 0.060 0.000 1.031 399 V CA 0.362 62.686 62.300 0.041 0.000 1.038 399 V CB -0.161 31.681 31.823 0.032 0.000 0.981 399 V HN 0.723 nan 8.190 nan 0.000 0.478 400 N N 3.650 122.387 118.700 0.061 0.000 2.713 400 N HA -0.221 4.538 4.740 0.031 0.000 0.251 400 N C 0.412 176.004 175.510 0.137 0.000 1.117 400 N CA 1.097 54.202 53.050 0.092 0.000 0.770 400 N CB -1.288 37.262 38.487 0.105 0.000 1.137 400 N HN 0.882 nan 8.380 nan 0.000 0.566 401 N N -1.462 117.297 118.700 0.099 0.000 2.716 401 N HA -0.274 4.485 4.740 0.031 0.000 0.250 401 N C 0.991 176.631 175.510 0.217 0.000 1.033 401 N CA 1.190 54.314 53.050 0.122 0.000 0.727 401 N CB -0.632 37.878 38.487 0.037 0.000 0.950 401 N HN 0.627 nan 8.380 nan 0.000 0.541 402 R N 0.612 121.205 120.500 0.154 0.000 2.193 402 R HA -0.077 4.282 4.340 0.031 0.000 0.229 402 R C 2.169 178.513 176.300 0.074 0.000 1.110 402 R CA 1.631 57.797 56.100 0.109 0.000 0.988 402 R CB -0.391 29.942 30.300 0.055 0.000 0.871 402 R HN 0.362 nan 8.270 nan 0.000 0.458 403 G N -0.024 108.837 108.800 0.101 0.000 2.448 403 G HA2 -0.254 3.725 3.960 0.031 0.000 0.219 403 G HA3 -0.254 3.725 3.960 0.031 0.000 0.219 403 G C 1.095 176.023 174.900 0.046 0.000 1.127 403 G CA 0.414 45.575 45.100 0.102 0.000 0.766 403 G HN 0.432 nan 8.290 nan 0.000 0.552 404 Q N -0.420 119.441 119.800 0.102 0.000 2.384 404 Q HA 0.087 4.446 4.340 0.031 0.000 0.207 404 Q C 0.590 176.574 176.000 -0.027 0.000 0.904 404 Q CA -0.486 55.335 55.803 0.030 0.000 0.933 404 Q CB 0.263 29.136 28.738 0.224 0.000 1.077 404 Q HN 0.282 nan 8.270 nan 0.000 0.522 405 N N 1.733 120.407 118.700 -0.044 0.000 2.427 405 N HA -0.018 4.741 4.740 0.031 0.000 0.269 405 N C 0.642 175.957 175.510 -0.325 0.000 1.235 405 N CA 0.216 53.032 53.050 -0.390 0.000 0.934 405 N CB 0.555 38.841 38.487 -0.334 0.000 1.121 405 N HN 0.225 nan 8.380 nan 0.000 0.480 406 I N 3.352 123.695 120.570 -0.377 0.000 2.530 406 I HA -0.301 3.887 4.170 0.031 0.000 0.257 406 I C 1.890 177.874 176.117 -0.223 0.000 1.179 406 I CA 1.231 62.361 61.300 -0.283 0.000 1.440 406 I CB -0.053 37.784 38.000 -0.272 0.000 1.087 406 I HN 0.628 nan 8.210 nan 0.000 0.440 407 K N 0.028 120.289 120.400 -0.232 0.000 2.412 407 K HA 0.197 4.536 4.320 0.031 0.000 0.202 407 K C 1.490 178.007 176.600 -0.139 0.000 1.102 407 K CA 0.095 56.282 56.287 -0.167 0.000 1.027 407 K CB 0.191 32.597 32.500 -0.157 0.000 0.931 407 K HN 0.231 nan 8.250 nan 0.000 0.557 408 L N 1.088 122.218 121.223 -0.154 0.000 2.607 408 L HA 0.196 4.555 4.340 0.031 0.000 0.228 408 L C 0.045 176.866 176.870 -0.081 0.000 1.123 408 L CA -0.234 54.542 54.840 -0.106 0.000 0.890 408 L CB 0.236 42.235 42.059 -0.100 0.000 1.103 408 L HN 0.208 nan 8.230 nan 0.000 0.468 409 N N 0.239 118.880 118.700 -0.098 0.000 2.479 409 N HA 0.233 4.992 4.740 0.031 0.000 0.261 409 N C -2.077 173.387 175.510 -0.078 0.000 0.979 409 N CA -1.975 51.030 53.050 -0.074 0.000 0.930 409 N CB 1.935 40.372 38.487 -0.084 0.000 1.172 409 N HN -0.241 nan 8.380 nan 0.000 0.499 410 P HA -0.060 nan 4.420 nan 0.000 0.222 410 P C 0.781 178.054 177.300 -0.044 0.000 1.147 410 P CA 0.929 64.002 63.100 -0.046 0.000 0.790 410 P CB 0.427 32.109 31.700 -0.029 0.000 0.780 411 K N -0.790 119.588 120.400 -0.037 0.000 2.362 411 K HA 0.025 4.364 4.320 0.031 0.000 0.200 411 K C 1.179 177.744 176.600 -0.058 0.000 1.046 411 K CA 0.664 56.937 56.287 -0.022 0.000 0.952 411 K CB -0.386 32.127 32.500 0.022 0.000 0.753 411 K HN 0.311 nan 8.250 nan 0.000 0.466 412 I N 0.000 120.503 120.570 -0.112 0.000 2.984 412 I HA 0.000 4.189 4.170 0.031 0.000 0.288 412 I CA 0.000 61.205 61.300 -0.158 0.000 1.566 412 I CB 0.000 37.847 38.000 -0.255 0.000 1.214 412 I HN 0.000 nan 8.210 nan 0.000 0.494