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 3i1k_1_A DATA FIRST_RESID 25 DATA SEQUENCE KPITPHYGPG HITPDWCGFG DARSDcGNKH TPKSLDIPQE LcPKFSSRTG DATA SEQUENCE SSMFISMHWN NGSGFDAFDY SNcGVEKVFY EGVNFSPHRN YTcYQEGSSG DATA SEQUENCE WVSNKVGFYS KLYSMASTSR cIKLINLDPP TNFTNYRNGT cVGNGGTAKM DATA SEQUENCE PDNPQLVIFD AVTKLSTQFV LPNSSDGVSc TKHLVPFcYI DGGcFEMSGV DATA SEQUENCE cHPFGYYYES PSFYHGFYTN GTAGLHSYIc DYLEMKPGVY NATTFGKFLI DATA SEQUENCE YPTKSYcMDT MNYTVPVQAV QSIWSENRQS DDAIGQAcKS PYcIFYNKTK DATA SEQUENCE PYLAPNGADE NHGDEEVRQM MQGLLVNSSc VSPQGSTPLA LYSSEMIYIP DATA SEQUENCE NYGScPQYYK LF 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 25 K HA 0.000 nan 4.320 nan 0.000 0.191 25 K C 0.000 176.609 176.600 0.016 0.000 0.988 25 K CA 0.000 56.284 56.287 -0.005 0.000 0.838 25 K CB 0.000 32.483 32.500 -0.029 0.000 1.064 26 P HA 0.216 nan 4.420 nan 0.000 0.271 26 P C -0.602 176.705 177.300 0.012 0.000 1.216 26 P CA -0.573 62.543 63.100 0.027 0.000 0.776 26 P CB 0.424 32.064 31.700 -0.101 0.000 0.881 27 I N 1.418 122.019 120.570 0.052 0.000 2.577 27 I HA 0.251 4.360 4.170 -0.102 0.000 0.300 27 I C -0.073 176.072 176.117 0.048 0.000 0.990 27 I CA 0.198 61.517 61.300 0.032 0.000 1.283 27 I CB 1.264 39.277 38.000 0.021 0.000 1.411 27 I HN 0.238 nan 8.210 nan 0.000 0.515 28 T N 7.719 122.295 114.554 0.036 0.000 2.770 28 T HA 0.455 4.744 4.350 -0.102 0.000 0.283 28 T C -2.438 172.290 174.700 0.046 0.000 0.988 28 T CA -0.975 61.152 62.100 0.045 0.000 0.957 28 T CB 1.063 69.950 68.868 0.033 0.000 0.930 28 T HN 0.361 nan 8.240 nan 0.000 0.443 29 P HA 0.074 nan 4.420 nan 0.000 0.265 29 P C -0.585 176.752 177.300 0.062 0.000 1.193 29 P CA -0.193 62.937 63.100 0.050 0.000 0.765 29 P CB 0.229 31.961 31.700 0.054 0.000 0.823 30 H N 2.530 121.578 119.070 -0.037 0.000 2.934 30 H HA 0.139 4.634 4.556 -0.102 0.000 0.273 30 H C -0.598 174.686 175.328 -0.073 0.000 1.121 30 H CA -0.348 55.669 56.048 -0.051 0.000 1.451 30 H CB -0.505 29.196 29.762 -0.101 0.000 1.469 30 H HN 0.350 nan 8.280 nan 0.000 0.476 31 Y N 5.310 125.361 120.300 -0.415 0.000 2.650 31 Y HA 0.303 4.792 4.550 -0.102 0.000 0.331 31 Y C 0.692 176.335 175.900 -0.429 0.000 1.165 31 Y CA 1.542 59.450 58.100 -0.319 0.000 1.473 31 Y CB -0.220 38.093 38.460 -0.245 0.000 1.224 31 Y HN 0.971 nan 8.280 nan 0.000 0.533 32 G N 5.803 113.886 108.800 -1.196 0.000 2.351 32 G HA2 0.040 3.938 3.960 -0.102 0.000 0.353 32 G HA3 0.040 3.938 3.960 -0.102 0.000 0.353 32 G C -3.346 170.733 174.900 -1.367 0.000 1.358 32 G CA -1.102 43.255 45.100 -1.238 0.000 0.995 32 G HN 0.483 nan 8.290 nan 0.000 0.611 33 P HA 0.541 nan 4.420 nan 0.000 0.273 33 P C 0.503 177.597 177.300 -0.342 0.000 1.250 33 P CA 0.718 63.494 63.100 -0.540 0.000 0.793 33 P CB 1.385 32.971 31.700 -0.189 0.000 1.011 34 G N -0.521 108.138 108.800 -0.235 0.000 2.608 34 G HA2 0.630 4.529 3.960 -0.102 0.000 0.291 34 G HA3 0.630 4.529 3.960 -0.102 0.000 0.291 34 G C -2.061 172.690 174.900 -0.249 0.000 1.425 34 G CA -0.710 44.217 45.100 -0.289 0.000 0.787 34 G HN 0.905 nan 8.290 nan 0.000 0.484 35 H N -2.031 116.826 119.070 -0.356 0.000 2.894 35 H HA 0.593 5.088 4.556 -0.102 0.000 0.367 35 H C 0.475 175.731 175.328 -0.120 0.000 1.144 35 H CA -0.771 55.115 56.048 -0.270 0.000 1.180 35 H CB 1.569 30.952 29.762 -0.631 0.000 1.758 35 H HN 0.659 nan 8.280 nan 0.000 0.541 36 I N 0.044 120.668 120.570 0.090 0.000 3.783 36 I HA 0.253 4.362 4.170 -0.102 0.000 0.310 36 I C -0.184 176.033 176.117 0.166 0.000 1.274 36 I CA 0.623 61.967 61.300 0.073 0.000 1.294 36 I CB 0.476 38.538 38.000 0.104 0.000 1.051 36 I HN 0.709 nan 8.210 nan 0.000 0.435 37 T N -2.678 112.049 114.554 0.288 0.000 2.841 37 T HA 0.535 4.824 4.350 -0.102 0.000 0.296 37 T C -2.509 172.409 174.700 0.364 0.000 1.166 37 T CA -1.378 60.881 62.100 0.266 0.000 1.007 37 T CB 1.613 70.590 68.868 0.182 0.000 1.253 37 T HN -0.260 nan 8.240 nan 0.000 0.511 38 P HA 0.135 nan 4.420 nan 0.000 0.233 38 P C 0.061 177.449 177.300 0.147 0.000 1.167 38 P CA 0.531 63.763 63.100 0.219 0.000 0.770 38 P CB -0.103 31.667 31.700 0.118 0.000 0.837 39 D N 1.056 121.547 120.400 0.151 0.000 2.551 39 D HA 0.047 4.626 4.640 -0.102 0.000 0.223 39 D C -0.650 175.745 176.300 0.159 0.000 1.144 39 D CA -0.502 53.547 54.000 0.080 0.000 1.025 39 D CB -0.408 40.437 40.800 0.074 0.000 1.085 39 D HN 0.176 nan 8.370 nan 0.000 0.506 40 W N 2.759 124.004 121.300 -0.092 0.000 3.083 40 W HA 0.590 5.189 4.660 -0.103 0.000 0.333 40 W C -1.301 175.108 176.519 -0.184 0.000 1.217 40 W CA -1.274 56.008 57.345 -0.104 0.000 1.170 40 W CB 0.108 29.502 29.460 -0.109 0.000 1.437 40 W HN 0.250 nan 8.180 nan 0.000 0.557 41 C N 0.388 119.612 119.300 -0.128 0.000 3.291 41 C HA 1.018 5.417 4.460 -0.102 0.000 0.316 41 C C -0.004 174.676 174.990 -0.516 0.000 1.391 41 C CA -0.023 58.655 59.018 -0.566 0.000 1.394 41 C CB 1.542 28.983 27.740 -0.497 0.000 1.744 41 C HN 1.193 nan 8.230 nan 0.000 0.461 42 G N -0.165 108.026 108.800 -1.014 0.000 2.574 42 G HA2 0.829 4.728 3.960 -0.102 0.000 0.299 42 G HA3 0.829 4.728 3.960 -0.102 0.000 0.299 42 G C -1.895 172.437 174.900 -0.946 0.000 1.298 42 G CA -0.571 43.768 45.100 -1.268 0.000 0.952 42 G HN 0.673 nan 8.290 nan 0.000 0.477 43 F N -0.157 119.717 119.950 -0.128 0.000 2.547 43 F HA 0.759 5.226 4.527 -0.099 0.000 0.316 43 F C 0.661 176.794 175.800 0.555 0.000 1.121 43 F CA -0.174 57.977 58.000 0.253 0.000 0.911 43 F CB 2.810 41.831 39.000 0.035 0.000 1.179 43 F HN 0.854 nan 8.300 nan 0.000 0.443 44 G N 1.419 110.705 108.800 0.810 0.000 2.706 44 G HA2 0.569 4.468 3.960 -0.102 0.000 0.307 44 G HA3 0.569 4.468 3.960 -0.102 0.000 0.307 44 G C -1.965 173.210 174.900 0.458 0.000 1.307 44 G CA -0.643 44.810 45.100 0.590 0.000 0.790 44 G HN 0.524 nan 8.290 nan 0.000 0.503 45 D N -2.029 118.509 120.400 0.229 0.000 2.808 45 D HA 0.600 5.179 4.640 -0.102 0.000 0.249 45 D C 1.717 178.065 176.300 0.080 0.000 1.151 45 D CA 0.364 54.449 54.000 0.142 0.000 1.089 45 D CB 0.396 41.256 40.800 0.100 0.000 1.295 45 D HN 0.771 nan 8.370 nan 0.000 0.631 46 A N -0.530 122.350 122.820 0.100 0.000 1.997 46 A HA -0.243 4.015 4.320 -0.102 0.000 0.221 46 A C 1.998 179.675 177.584 0.154 0.000 1.172 46 A CA 1.796 53.907 52.037 0.123 0.000 0.645 46 A CB -0.913 18.218 19.000 0.218 0.000 0.813 46 A HN 0.473 nan 8.150 nan 0.000 0.454 47 R N -0.044 120.563 120.500 0.178 0.000 2.323 47 R HA 0.016 4.295 4.340 -0.102 0.000 0.198 47 R C 0.857 177.229 176.300 0.119 0.000 0.988 47 R CA 0.948 57.179 56.100 0.217 0.000 1.041 47 R CB -0.036 30.442 30.300 0.296 0.000 0.926 47 R HN 0.633 nan 8.270 nan 0.000 0.476 48 S N -1.336 114.377 115.700 0.021 0.000 3.021 48 S HA 0.092 4.501 4.470 -0.102 0.000 0.252 48 S C -0.647 173.907 174.600 -0.077 0.000 0.996 48 S CA -0.797 57.310 58.200 -0.155 0.000 1.084 48 S CB 0.497 63.385 63.200 -0.520 0.000 1.021 48 S HN -0.003 nan 8.310 nan 0.000 0.566 49 D N 0.861 121.250 120.400 -0.020 0.000 2.460 49 D HA 0.399 4.978 4.640 -0.102 0.000 0.232 49 D C 0.618 176.905 176.300 -0.022 0.000 1.079 49 D CA -0.598 53.382 54.000 -0.032 0.000 0.864 49 D CB 0.753 41.517 40.800 -0.059 0.000 1.048 49 D HN 0.145 nan 8.370 nan 0.000 0.523 50 c N 2.594 121.185 118.600 -0.016 0.000 2.472 50 c HA 0.108 4.617 4.570 -0.102 0.000 0.278 50 c C 2.422 176.501 174.090 -0.019 0.000 1.447 50 c CA 0.812 57.136 56.329 -0.008 0.000 1.773 50 c CB -1.018 41.493 42.510 0.002 0.000 1.793 50 c HN 0.805 nan 8.230 nan 0.000 0.544 51 G N 0.433 109.213 108.800 -0.034 0.000 2.559 51 G HA2 -0.132 3.767 3.960 -0.102 0.000 0.216 51 G HA3 -0.132 3.767 3.960 -0.102 0.000 0.216 51 G C 0.691 175.557 174.900 -0.057 0.000 1.126 51 G CA 0.119 45.193 45.100 -0.043 0.000 0.778 51 G HN 0.593 nan 8.290 nan 0.000 0.543 52 N N 0.951 119.616 118.700 -0.058 0.000 2.492 52 N HA 0.005 4.683 4.740 -0.102 0.000 0.262 52 N C 1.770 177.217 175.510 -0.104 0.000 1.202 52 N CA 0.022 53.021 53.050 -0.085 0.000 0.926 52 N CB 0.804 39.254 38.487 -0.061 0.000 1.078 52 N HN 0.374 nan 8.380 nan 0.000 0.454 53 K N 3.368 123.654 120.400 -0.190 0.000 2.280 53 K HA -0.133 4.126 4.320 -0.102 0.000 0.202 53 K C 0.328 176.822 176.600 -0.176 0.000 1.047 53 K CA 1.265 57.427 56.287 -0.209 0.000 0.942 53 K CB -0.113 32.219 32.500 -0.279 0.000 0.739 53 K HN 0.559 nan 8.250 nan 0.000 0.457 54 H N 1.208 120.254 119.070 -0.038 0.000 2.533 54 H HA 0.129 4.624 4.556 -0.102 0.000 0.271 54 H C -0.027 175.295 175.328 -0.011 0.000 1.000 54 H CA 0.222 56.253 56.048 -0.029 0.000 1.149 54 H CB -0.120 29.613 29.762 -0.047 0.000 1.375 54 H HN 0.106 nan 8.280 nan 0.000 0.582 55 T N 4.428 119.026 114.554 0.074 0.000 2.908 55 T HA 0.013 4.302 4.350 -0.102 0.000 0.301 55 T C -0.990 173.740 174.700 0.050 0.000 1.019 55 T CA -0.717 61.415 62.100 0.052 0.000 1.152 55 T CB 1.355 70.235 68.868 0.021 0.000 0.966 55 T HN 0.328 nan 8.240 nan 0.000 0.540 56 P HA 0.166 nan 4.420 nan 0.000 0.261 56 P C 0.973 178.309 177.300 0.060 0.000 1.268 56 P CA 0.133 63.261 63.100 0.047 0.000 0.833 56 P CB 0.373 32.093 31.700 0.034 0.000 1.231 57 K N 0.823 121.264 120.400 0.067 0.000 2.147 57 K HA -0.048 4.211 4.320 -0.102 0.000 0.205 57 K C 1.826 178.486 176.600 0.100 0.000 1.049 57 K CA 1.768 58.095 56.287 0.065 0.000 0.936 57 K CB -0.416 32.108 32.500 0.040 0.000 0.722 57 K HN 0.259 nan 8.250 nan 0.000 0.446 58 S N 0.597 116.372 115.700 0.126 0.000 2.603 58 S HA 0.086 4.495 4.470 -0.102 0.000 0.220 58 S C 0.905 175.628 174.600 0.205 0.000 0.967 58 S CA -0.116 58.193 58.200 0.181 0.000 0.920 58 S CB -0.291 62.987 63.200 0.129 0.000 0.773 58 S HN 0.073 nan 8.310 nan 0.000 0.529 59 L N 1.737 123.042 121.223 0.136 0.000 2.395 59 L HA 0.368 4.647 4.340 -0.102 0.000 0.269 59 L C 0.539 177.480 176.870 0.119 0.000 1.133 59 L CA -0.461 54.446 54.840 0.111 0.000 0.812 59 L CB 0.706 42.797 42.059 0.053 0.000 1.125 59 L HN 0.032 nan 8.230 nan 0.000 0.452 60 D N 1.271 121.747 120.400 0.126 0.000 2.407 60 D HA 0.196 4.775 4.640 -0.102 0.000 0.208 60 D C 0.238 176.525 176.300 -0.022 0.000 1.083 60 D CA 0.259 54.307 54.000 0.080 0.000 0.844 60 D CB 0.493 41.411 40.800 0.196 0.000 0.967 60 D HN 0.407 nan 8.370 nan 0.000 0.506 61 I N -2.347 118.199 120.570 -0.039 0.000 2.822 61 I HA 0.582 4.691 4.170 -0.102 0.000 0.312 61 I C -2.595 173.514 176.117 -0.014 0.000 1.011 61 I CA -2.602 58.660 61.300 -0.062 0.000 1.105 61 I CB 1.426 39.321 38.000 -0.175 0.000 1.291 61 I HN -0.395 nan 8.210 nan 0.000 0.474 62 P HA 0.063 nan 4.420 nan 0.000 0.268 62 P C -0.079 177.245 177.300 0.040 0.000 1.205 62 P CA -0.128 62.992 63.100 0.032 0.000 0.771 62 P CB 0.767 32.496 31.700 0.049 0.000 0.858 63 Q N 2.616 122.436 119.800 0.033 0.000 2.124 63 Q HA -0.211 4.068 4.340 -0.102 0.000 0.202 63 Q C 1.637 177.664 176.000 0.045 0.000 0.977 63 Q CA 1.395 57.217 55.803 0.031 0.000 0.850 63 Q CB -0.084 28.670 28.738 0.026 0.000 0.901 63 Q HN 0.487 nan 8.270 nan 0.000 0.429 64 E N 0.380 120.612 120.200 0.054 0.000 2.267 64 E HA -0.207 4.082 4.350 -0.102 0.000 0.197 64 E C 1.626 178.281 176.600 0.092 0.000 0.998 64 E CA 0.983 57.421 56.400 0.063 0.000 0.830 64 E CB -0.318 29.419 29.700 0.063 0.000 0.751 64 E HN 0.506 nan 8.360 nan 0.000 0.491 65 L N 0.316 121.619 121.223 0.133 0.000 2.558 65 L HA 0.064 4.342 4.340 -0.102 0.000 0.225 65 L C 2.323 179.319 176.870 0.209 0.000 1.128 65 L CA -0.212 54.759 54.840 0.218 0.000 0.868 65 L CB -0.243 42.044 42.059 0.380 0.000 1.006 65 L HN 0.159 nan 8.230 nan 0.000 0.454 66 c N 1.221 119.890 118.600 0.115 0.000 2.401 66 c HA -0.116 4.393 4.570 -0.102 0.000 0.276 66 c C 0.231 174.383 174.090 0.103 0.000 1.233 66 c CA 0.844 57.231 56.329 0.096 0.000 1.753 66 c CB -1.451 41.083 42.510 0.039 0.000 2.029 66 c HN 0.393 nan 8.230 nan 0.000 0.478 67 P HA -0.090 nan 4.420 nan 0.000 0.228 67 P C 1.297 178.544 177.300 -0.090 0.000 1.151 67 P CA 1.293 64.385 63.100 -0.012 0.000 0.770 67 P CB -0.195 31.488 31.700 -0.028 0.000 0.786 68 K N -1.759 118.569 120.400 -0.119 0.000 2.400 68 K HA 0.138 4.397 4.320 -0.102 0.000 0.194 68 K C 0.328 176.676 176.600 -0.420 0.000 1.033 68 K CA 0.246 56.276 56.287 -0.428 0.000 1.021 68 K CB 0.005 32.004 32.500 -0.834 0.000 0.808 68 K HN 0.233 nan 8.250 nan 0.000 0.505 69 F N 0.232 120.058 119.950 -0.207 0.000 2.450 69 F HA 0.200 4.665 4.527 -0.102 0.000 0.332 69 F C 0.650 176.402 175.800 -0.081 0.000 1.093 69 F CA -0.738 57.183 58.000 -0.131 0.000 1.003 69 F CB 1.776 40.782 39.000 0.010 0.000 1.151 69 F HN -0.349 nan 8.300 nan 0.000 0.474 70 S N 2.341 118.087 115.700 0.077 0.000 2.423 70 S HA 0.659 5.068 4.470 -0.102 0.000 0.317 70 S C -0.842 174.040 174.600 0.471 0.000 1.065 70 S CA -0.161 58.200 58.200 0.268 0.000 1.111 70 S CB -0.055 63.285 63.200 0.235 0.000 0.968 70 S HN 0.582 nan 8.310 nan 0.000 0.474 71 S N 3.515 119.330 115.700 0.191 0.000 2.536 71 S HA 0.625 5.034 4.470 -0.102 0.000 0.271 71 S C -0.962 173.268 174.600 -0.616 0.000 1.134 71 S CA -0.860 57.337 58.200 -0.005 0.000 0.897 71 S CB 1.868 65.140 63.200 0.121 0.000 1.094 71 S HN 0.803 nan 8.310 nan 0.000 0.473 72 R N 1.146 121.271 120.500 -0.626 0.000 2.564 72 R HA 0.459 4.738 4.340 -0.102 0.000 0.284 72 R C -1.017 175.170 176.300 -0.187 0.000 1.031 72 R CA -0.325 55.402 56.100 -0.621 0.000 0.904 72 R CB 1.154 30.815 30.300 -1.065 0.000 1.199 72 R HN 0.609 nan 8.270 nan 0.000 0.443 73 T N 2.684 117.171 114.554 -0.111 0.000 2.849 73 T HA 0.182 4.471 4.350 -0.102 0.000 0.289 73 T C 1.256 175.982 174.700 0.044 0.000 1.010 73 T CA 1.918 64.017 62.100 -0.000 0.000 1.161 73 T CB 0.620 69.475 68.868 -0.023 0.000 0.989 73 T HN 0.913 nan 8.240 nan 0.000 0.523 74 G N 2.734 111.606 108.800 0.120 0.000 2.225 74 G HA2 -0.261 3.638 3.960 -0.102 0.000 0.254 74 G HA3 -0.261 3.638 3.960 -0.102 0.000 0.254 74 G C 0.452 175.465 174.900 0.189 0.000 0.988 74 G CA 0.299 45.489 45.100 0.150 0.000 0.625 74 G HN 0.883 nan 8.290 nan 0.000 0.527 75 S N -0.524 115.300 115.700 0.207 0.000 2.745 75 S HA 0.875 5.284 4.470 -0.102 0.000 0.292 75 S C 0.205 175.067 174.600 0.438 0.000 1.133 75 S CA 0.800 59.199 58.200 0.333 0.000 0.998 75 S CB 1.604 65.019 63.200 0.358 0.000 1.087 75 S HN 1.853 nan 8.310 nan 0.000 0.551 76 S N 0.906 116.941 115.700 0.558 0.000 2.565 76 S HA 0.371 4.780 4.470 -0.102 0.000 0.269 76 S C 0.534 175.406 174.600 0.454 0.000 1.153 76 S CA -0.786 57.730 58.200 0.526 0.000 0.835 76 S CB 0.699 64.188 63.200 0.483 0.000 1.122 76 S HN 0.632 nan 8.310 nan 0.000 0.462 77 M N 0.626 120.318 119.600 0.152 0.000 2.296 77 M HA 0.064 4.483 4.480 -0.102 0.000 0.265 77 M C 1.568 177.848 176.300 -0.034 0.000 1.064 77 M CA 1.516 56.813 55.300 -0.005 0.000 1.109 77 M CB -0.538 31.985 32.600 -0.129 0.000 1.396 77 M HN 0.773 nan 8.290 nan 0.000 0.430 78 F N 1.382 121.156 119.950 -0.292 0.000 2.163 78 F HA -0.100 4.363 4.527 -0.106 0.000 0.297 78 F C 1.914 177.609 175.800 -0.176 0.000 1.094 78 F CA 1.342 58.887 58.000 -0.759 0.000 1.290 78 F CB -0.192 38.563 39.000 -0.408 0.000 1.017 78 F HN -0.065 nan 8.300 nan 0.000 0.483 79 I N -0.512 120.134 120.570 0.127 0.000 2.179 79 I HA -0.321 3.788 4.170 -0.102 0.000 0.242 79 I C 2.395 178.600 176.117 0.148 0.000 1.088 79 I CA 1.619 63.061 61.300 0.236 0.000 1.357 79 I CB -0.658 37.577 38.000 0.392 0.000 1.051 79 I HN 0.039 nan 8.210 nan 0.000 0.409 80 S N 0.251 116.063 115.700 0.186 0.000 2.447 80 S HA -0.174 4.235 4.470 -0.102 0.000 0.233 80 S C 1.856 176.416 174.600 -0.068 0.000 1.006 80 S CA 1.127 59.429 58.200 0.171 0.000 0.957 80 S CB -0.234 63.220 63.200 0.424 0.000 0.773 80 S HN 0.350 nan 8.310 nan 0.000 0.507 81 M N 0.997 120.462 119.600 -0.226 0.000 2.117 81 M HA -0.119 4.300 4.480 -0.102 0.000 0.262 81 M C 1.575 177.515 176.300 -0.600 0.000 1.065 81 M CA 1.799 56.823 55.300 -0.460 0.000 1.114 81 M CB -0.185 31.967 32.600 -0.746 0.000 1.361 81 M HN 0.233 nan 8.290 nan 0.000 0.408 82 H N -2.471 116.276 119.070 -0.537 0.000 2.681 82 H HA 0.184 4.676 4.556 -0.106 0.000 0.268 82 H C -0.384 174.393 175.328 -0.919 0.000 0.967 82 H CA 0.359 55.877 56.048 -0.884 0.000 1.233 82 H CB 0.329 29.158 29.762 -1.555 0.000 1.445 82 H HN 0.333 nan 8.280 nan 0.000 0.494 83 W N 1.988 123.126 121.300 -0.270 0.000 2.785 83 W HA 0.264 4.866 4.660 -0.096 0.000 0.333 83 W C -0.107 176.332 176.519 -0.133 0.000 1.062 83 W CA -0.846 56.331 57.345 -0.280 0.000 1.233 83 W CB 1.107 30.203 29.460 -0.606 0.000 1.413 83 W HN -0.082 nan 8.180 nan 0.000 0.489 84 N N 1.648 120.433 118.700 0.142 0.000 2.317 84 N HA 0.032 4.711 4.740 -0.102 0.000 0.245 84 N C 0.116 175.734 175.510 0.180 0.000 1.294 84 N CA -0.058 53.067 53.050 0.125 0.000 0.924 84 N CB 0.285 38.822 38.487 0.082 0.000 1.186 84 N HN 0.243 nan 8.380 nan 0.000 0.495 85 N N 0.048 118.833 118.700 0.142 0.000 2.412 85 N HA 0.275 4.954 4.740 -0.102 0.000 0.254 85 N C 0.635 176.226 175.510 0.135 0.000 1.232 85 N CA 0.852 53.986 53.050 0.140 0.000 0.880 85 N CB 0.139 38.685 38.487 0.100 0.000 1.076 85 N HN 0.693 nan 8.380 nan 0.000 0.458 86 G N -0.082 108.798 108.800 0.134 0.000 2.355 86 G HA2 0.009 3.908 3.960 -0.102 0.000 0.619 86 G HA3 0.009 3.908 3.960 -0.102 0.000 0.619 86 G C -0.310 174.643 174.900 0.087 0.000 1.337 86 G CA -0.230 44.924 45.100 0.090 0.000 0.993 86 G HN 0.652 nan 8.290 nan 0.000 0.599 87 S N -1.227 114.485 115.700 0.020 0.000 3.477 87 S HA 0.099 4.508 4.470 -0.102 0.000 0.357 87 S C 2.412 176.867 174.600 -0.241 0.000 1.083 87 S CA 2.627 60.798 58.200 -0.047 0.000 1.042 87 S CB -1.342 61.883 63.200 0.042 0.000 0.911 87 S HN 2.893 nan 8.310 nan 0.000 0.490 88 G N -1.246 107.402 108.800 -0.254 0.000 2.176 88 G HA2 -0.258 3.641 3.960 -0.102 0.000 0.232 88 G HA3 -0.258 3.641 3.960 -0.102 0.000 0.232 88 G C -0.140 174.412 174.900 -0.579 0.000 0.986 88 G CA -0.056 44.784 45.100 -0.433 0.000 0.643 88 G HN 0.621 nan 8.290 nan 0.000 0.522 89 F N 1.635 121.474 119.950 -0.184 0.000 2.436 89 F HA 0.476 4.943 4.527 -0.100 0.000 0.340 89 F C -0.114 175.666 175.800 -0.033 0.000 1.113 89 F CA -0.949 56.950 58.000 -0.169 0.000 1.022 89 F CB 1.534 40.375 39.000 -0.265 0.000 1.128 89 F HN -0.119 nan 8.300 nan 0.000 0.466 90 D N 3.481 123.998 120.400 0.195 0.000 2.412 90 D HA 0.413 4.992 4.640 -0.102 0.000 0.224 90 D C -0.298 176.145 176.300 0.238 0.000 1.093 90 D CA 0.030 54.133 54.000 0.172 0.000 0.850 90 D CB 1.640 42.514 40.800 0.123 0.000 1.046 90 D HN 0.532 nan 8.370 nan 0.000 0.507 91 A N 2.755 125.715 122.820 0.233 0.000 2.282 91 A HA 0.734 4.993 4.320 -0.102 0.000 0.319 91 A C -0.881 176.881 177.584 0.297 0.000 1.121 91 A CA -0.607 51.587 52.037 0.261 0.000 0.836 91 A CB 0.950 20.070 19.000 0.200 0.000 1.146 91 A HN 0.562 nan 8.150 nan 0.000 0.494 92 F N 0.376 120.384 119.950 0.097 0.000 2.596 92 F HA 0.355 4.821 4.527 -0.102 0.000 0.311 92 F C -1.053 174.750 175.800 0.005 0.000 1.116 92 F CA -0.874 57.100 58.000 -0.043 0.000 0.957 92 F CB 1.928 40.753 39.000 -0.291 0.000 1.250 92 F HN 0.513 nan 8.300 nan 0.000 0.444 93 D N 5.607 125.605 120.400 -0.671 0.000 2.608 93 D HA 0.055 4.634 4.640 -0.102 0.000 0.224 93 D C -0.513 175.309 176.300 -0.797 0.000 1.123 93 D CA 0.482 54.155 54.000 -0.546 0.000 1.030 93 D CB -0.498 40.091 40.800 -0.352 0.000 1.093 93 D HN 0.312 nan 8.370 nan 0.000 0.497 94 Y N 0.924 120.974 120.300 -0.417 0.000 2.811 94 Y HA 0.032 4.521 4.550 -0.101 0.000 0.334 94 Y C 1.313 177.293 175.900 0.134 0.000 1.247 94 Y CA 0.540 58.659 58.100 0.031 0.000 1.526 94 Y CB 0.582 39.346 38.460 0.507 0.000 1.284 94 Y HN 0.016 nan 8.280 nan 0.000 0.586 95 S N 3.427 119.332 115.700 0.342 0.000 2.590 95 S HA 0.464 4.873 4.470 -0.102 0.000 0.286 95 S C -1.565 173.141 174.600 0.177 0.000 1.147 95 S CA -0.743 57.612 58.200 0.259 0.000 0.963 95 S CB 0.540 63.790 63.200 0.085 0.000 1.124 95 S HN 0.731 nan 8.310 nan 0.000 0.458 96 N N 1.587 120.405 118.700 0.198 0.000 3.020 96 N HA 0.661 5.340 4.740 -0.102 0.000 0.248 96 N C -1.900 173.649 175.510 0.064 0.000 1.480 96 N CA -0.220 52.806 53.050 -0.040 0.000 0.874 96 N CB 1.941 40.110 38.487 -0.529 0.000 1.433 96 N HN 0.676 nan 8.380 nan 0.000 0.530 97 c N -0.019 118.561 118.600 -0.034 0.000 2.609 97 c HA 0.976 5.485 4.570 -0.102 0.000 0.313 97 c C 0.121 174.192 174.090 -0.031 0.000 1.175 97 c CA -0.702 55.637 56.329 0.017 0.000 1.434 97 c CB 0.720 43.234 42.510 0.007 0.000 2.005 97 c HN 0.755 nan 8.230 nan 0.000 0.471 98 G N 1.539 110.358 108.800 0.033 0.000 2.691 98 G HA2 0.466 4.365 3.960 -0.102 0.000 0.298 98 G HA3 0.466 4.365 3.960 -0.102 0.000 0.298 98 G C -0.044 174.912 174.900 0.094 0.000 1.471 98 G CA -0.293 44.830 45.100 0.038 0.000 0.912 98 G HN 0.497 nan 8.290 nan 0.000 0.553 99 V N 0.573 120.545 119.914 0.097 0.000 2.295 99 V HA -0.023 4.036 4.120 -0.102 0.000 0.246 99 V C 1.288 177.440 176.094 0.097 0.000 1.049 99 V CA 1.774 64.129 62.300 0.091 0.000 1.024 99 V CB -0.478 31.400 31.823 0.092 0.000 0.648 99 V HN 0.681 nan 8.190 nan 0.000 0.447 100 E N 0.190 120.487 120.200 0.162 0.000 2.216 100 E HA 0.510 4.799 4.350 -0.102 0.000 0.279 100 E C -0.717 176.038 176.600 0.258 0.000 0.997 100 E CA -0.357 56.175 56.400 0.219 0.000 0.817 100 E CB 1.242 31.133 29.700 0.318 0.000 1.096 100 E HN 0.374 nan 8.360 nan 0.000 0.393 101 K N 1.519 122.072 120.400 0.256 0.000 2.443 101 K HA 0.444 4.703 4.320 -0.102 0.000 0.252 101 K C -1.327 175.407 176.600 0.223 0.000 0.933 101 K CA -0.723 55.694 56.287 0.217 0.000 0.792 101 K CB 2.371 35.042 32.500 0.285 0.000 1.185 101 K HN 0.174 nan 8.250 nan 0.000 0.425 102 V N 3.971 123.954 119.914 0.115 0.000 2.378 102 V HA 0.413 4.472 4.120 -0.102 0.000 0.288 102 V C -0.929 175.245 176.094 0.133 0.000 1.016 102 V CA -0.770 61.648 62.300 0.196 0.000 0.840 102 V CB 0.477 32.435 31.823 0.226 0.000 0.994 102 V HN 0.573 nan 8.190 nan 0.000 0.431 103 F N 4.695 124.870 119.950 0.376 0.000 2.405 103 F HA 0.467 4.934 4.527 -0.100 0.000 0.355 103 F C -0.234 175.875 175.800 0.515 0.000 1.121 103 F CA -0.399 57.877 58.000 0.460 0.000 1.112 103 F CB 1.192 40.421 39.000 0.382 0.000 1.126 103 F HN 0.523 nan 8.300 nan 0.000 0.481 104 Y N 4.122 124.745 120.300 0.538 0.000 2.535 104 Y HA 0.435 4.924 4.550 -0.102 0.000 0.351 104 Y C -1.143 174.964 175.900 0.346 0.000 1.050 104 Y CA -1.068 57.270 58.100 0.396 0.000 1.168 104 Y CB -0.083 38.588 38.460 0.351 0.000 1.116 104 Y HN 0.715 nan 8.280 nan 0.000 0.654 105 E N -0.109 120.198 120.200 0.178 0.000 2.439 105 E HA 0.813 5.102 4.350 -0.102 0.000 0.279 105 E C 0.211 176.833 176.600 0.037 0.000 1.077 105 E CA -0.637 55.805 56.400 0.069 0.000 0.849 105 E CB 1.053 30.923 29.700 0.283 0.000 1.408 105 E HN 0.378 nan 8.360 nan 0.000 0.457 106 G N -0.682 108.154 108.800 0.060 0.000 2.797 106 G HA2 -0.239 3.660 3.960 -0.102 0.000 0.195 106 G HA3 -0.239 3.660 3.960 -0.102 0.000 0.195 106 G C 0.864 175.766 174.900 0.004 0.000 1.026 106 G CA 0.100 45.221 45.100 0.035 0.000 0.759 106 G HN 0.880 nan 8.290 nan 0.000 0.475 107 V N 2.030 121.820 119.914 -0.207 0.000 2.490 107 V HA -0.057 4.002 4.120 -0.102 0.000 0.250 107 V C 2.252 178.146 176.094 -0.335 0.000 1.061 107 V CA 2.639 64.652 62.300 -0.479 0.000 1.064 107 V CB -0.437 30.768 31.823 -1.030 0.000 0.670 107 V HN 0.464 nan 8.190 nan 0.000 0.461 108 N N -0.513 118.132 118.700 -0.092 0.000 2.585 108 N HA -0.094 4.584 4.740 -0.102 0.000 0.188 108 N C 0.322 175.987 175.510 0.258 0.000 1.102 108 N CA 0.932 54.073 53.050 0.152 0.000 0.920 108 N CB -0.183 38.426 38.487 0.204 0.000 0.963 108 N HN 0.590 nan 8.380 nan 0.000 0.447 109 F N 1.100 121.193 119.950 0.238 0.000 2.371 109 F HA 0.249 4.717 4.527 -0.098 0.000 0.343 109 F C -0.015 175.929 175.800 0.239 0.000 1.150 109 F CA -0.481 57.698 58.000 0.298 0.000 1.220 109 F CB 0.439 39.748 39.000 0.515 0.000 1.475 109 F HN -0.284 nan 8.300 nan 0.000 0.521 110 S N 2.800 118.716 115.700 0.360 0.000 2.739 110 S HA 0.360 4.769 4.470 -0.102 0.000 0.306 110 S C -1.774 173.032 174.600 0.343 0.000 1.115 110 S CA -1.226 57.178 58.200 0.341 0.000 0.985 110 S CB 1.697 65.062 63.200 0.275 0.000 1.133 110 S HN 0.200 nan 8.310 nan 0.000 0.541 111 P HA -0.154 nan 4.420 nan 0.000 0.220 111 P C 1.139 178.557 177.300 0.195 0.000 1.144 111 P CA 1.167 64.421 63.100 0.257 0.000 0.800 111 P CB -0.054 31.779 31.700 0.222 0.000 0.772 112 H N 0.206 119.374 119.070 0.163 0.000 2.394 112 H HA -0.170 4.325 4.556 -0.102 0.000 0.297 112 H C 2.117 177.446 175.328 0.001 0.000 1.113 112 H CA 1.825 57.923 56.048 0.084 0.000 1.277 112 H CB -0.342 29.491 29.762 0.118 0.000 1.370 112 H HN -0.081 nan 8.280 nan 0.000 0.506 113 R N 0.098 120.547 120.500 -0.085 0.000 2.200 113 R HA -0.135 4.144 4.340 -0.102 0.000 0.234 113 R C 0.005 176.159 176.300 -0.243 0.000 1.127 113 R CA 1.067 57.004 56.100 -0.272 0.000 0.989 113 R CB 0.032 30.059 30.300 -0.455 0.000 0.869 113 R HN 0.486 nan 8.270 nan 0.000 0.459 114 N N -0.991 117.638 118.700 -0.119 0.000 2.727 114 N HA -0.296 4.383 4.740 -0.102 0.000 0.249 114 N C -1.345 174.138 175.510 -0.045 0.000 1.048 114 N CA 1.250 54.259 53.050 -0.068 0.000 0.714 114 N CB -1.765 36.644 38.487 -0.130 0.000 0.959 114 N HN 0.416 nan 8.380 nan 0.000 0.544 115 Y N 0.151 120.370 120.300 -0.134 0.000 2.342 115 Y HA 0.538 5.026 4.550 -0.104 0.000 0.334 115 Y C 0.356 176.241 175.900 -0.026 0.000 1.067 115 Y CA -0.240 57.762 58.100 -0.163 0.000 1.128 115 Y CB 1.588 39.858 38.460 -0.317 0.000 1.200 115 Y HN 0.082 nan 8.280 nan 0.000 0.464 116 T N 4.753 118.997 114.554 -0.517 0.000 2.894 116 T HA 0.252 4.541 4.350 -0.102 0.000 0.309 116 T C -0.532 173.867 174.700 -0.502 0.000 1.208 116 T CA -0.419 61.559 62.100 -0.204 0.000 1.016 116 T CB 1.164 70.065 68.868 0.055 0.000 1.192 116 T HN 0.941 nan 8.240 nan 0.000 0.491 117 c N 3.234 121.798 118.600 -0.060 0.000 2.406 117 c HA 0.507 5.016 4.570 -0.102 0.000 0.343 117 c C 0.603 174.602 174.090 -0.152 0.000 1.397 117 c CA 0.190 56.460 56.329 -0.099 0.000 2.069 117 c CB -0.780 41.805 42.510 0.125 0.000 2.374 117 c HN 0.868 nan 8.230 nan 0.000 0.545 118 Y N 0.585 120.987 120.300 0.170 0.000 3.248 118 Y HA 0.368 4.861 4.550 -0.095 0.000 0.373 118 Y C 1.604 177.583 175.900 0.132 0.000 1.239 118 Y CA 0.108 58.300 58.100 0.153 0.000 1.021 118 Y CB -0.171 38.405 38.460 0.193 0.000 1.195 118 Y HN -0.051 nan 8.280 nan 0.000 0.890 119 Q N 0.663 120.641 119.800 0.297 0.000 2.204 119 Q HA 0.034 4.313 4.340 -0.102 0.000 0.209 119 Q C 1.326 177.425 176.000 0.164 0.000 0.861 119 Q CA -0.088 55.821 55.803 0.176 0.000 0.971 119 Q CB 0.259 29.081 28.738 0.140 0.000 1.095 119 Q HN 0.489 nan 8.270 nan 0.000 0.486 120 E N 0.171 120.496 120.200 0.209 0.000 2.204 120 E HA -0.071 4.218 4.350 -0.102 0.000 0.195 120 E C 0.887 177.603 176.600 0.193 0.000 0.990 120 E CA 1.077 57.575 56.400 0.164 0.000 0.821 120 E CB -0.332 29.445 29.700 0.129 0.000 0.750 120 E HN 0.172 nan 8.360 nan 0.000 0.477 121 G N 0.573 109.520 108.800 0.245 0.000 2.804 121 G HA2 -0.323 3.576 3.960 -0.102 0.000 0.230 121 G HA3 -0.323 3.576 3.960 -0.102 0.000 0.230 121 G C 0.629 175.751 174.900 0.371 0.000 1.386 121 G CA 0.314 45.559 45.100 0.241 0.000 0.875 121 G HN 0.189 nan 8.290 nan 0.000 0.557 122 S N -0.107 115.780 115.700 0.310 0.000 2.383 122 S HA -0.173 4.236 4.470 -0.102 0.000 0.229 122 S C 2.772 177.582 174.600 0.349 0.000 1.030 122 S CA 2.589 61.011 58.200 0.371 0.000 1.002 122 S CB -0.417 62.936 63.200 0.256 0.000 0.829 122 S HN 1.679 nan 8.310 nan 0.000 0.467 123 S N 0.980 116.820 115.700 0.233 0.000 2.414 123 S HA 0.049 4.458 4.470 -0.102 0.000 0.227 123 S C 2.095 176.774 174.600 0.132 0.000 1.022 123 S CA 0.863 59.163 58.200 0.166 0.000 0.958 123 S CB -0.941 62.327 63.200 0.112 0.000 0.797 123 S HN 0.498 nan 8.310 nan 0.000 0.493 124 G N 0.352 109.229 108.800 0.129 0.000 2.450 124 G HA2 -0.168 3.731 3.960 -0.102 0.000 0.220 124 G HA3 -0.168 3.731 3.960 -0.102 0.000 0.220 124 G C 1.005 175.813 174.900 -0.154 0.000 1.130 124 G CA 0.656 45.749 45.100 -0.012 0.000 0.760 124 G HN 0.637 nan 8.290 nan 0.000 0.557 125 W N 0.063 121.488 121.300 0.208 0.000 2.523 125 W HA 0.142 4.746 4.660 -0.094 0.000 0.278 125 W C 2.553 179.123 176.519 0.086 0.000 1.236 125 W CA 0.273 57.744 57.345 0.209 0.000 1.306 125 W CB -0.283 29.430 29.460 0.421 0.000 1.101 125 W HN -0.004 nan 8.180 nan 0.000 0.577 126 V N -0.274 119.784 119.914 0.240 0.000 2.332 126 V HA -0.323 3.736 4.120 -0.102 0.000 0.248 126 V C 2.153 178.253 176.094 0.011 0.000 1.055 126 V CA 2.249 64.617 62.300 0.113 0.000 1.038 126 V CB -1.255 30.642 31.823 0.123 0.000 0.651 126 V HN 0.066 nan 8.190 nan 0.000 0.450 127 S N 0.554 116.252 115.700 -0.003 0.000 2.368 127 S HA -0.189 4.220 4.470 -0.102 0.000 0.225 127 S C 1.897 176.470 174.600 -0.046 0.000 1.030 127 S CA 1.525 59.706 58.200 -0.032 0.000 0.999 127 S CB -0.488 62.686 63.200 -0.044 0.000 0.844 127 S HN 0.620 nan 8.310 nan 0.000 0.459 128 N N 1.458 120.100 118.700 -0.097 0.000 2.104 128 N HA -0.100 4.579 4.740 -0.102 0.000 0.190 128 N C 1.612 177.127 175.510 0.007 0.000 1.024 128 N CA 1.039 54.102 53.050 0.021 0.000 0.853 128 N CB -0.349 38.065 38.487 -0.122 0.000 1.008 128 N HN 0.452 nan 8.380 nan 0.000 0.424 129 K N 0.947 121.138 120.400 -0.348 0.000 2.032 129 K HA -0.066 4.193 4.320 -0.102 0.000 0.209 129 K C 1.814 178.284 176.600 -0.216 0.000 1.048 129 K CA 0.931 56.784 56.287 -0.724 0.000 0.927 129 K CB -0.038 32.104 32.500 -0.596 0.000 0.712 129 K HN -0.101 nan 8.250 nan 0.000 0.441 130 V N 0.801 120.655 119.914 -0.100 0.000 2.332 130 V HA -0.211 3.848 4.120 -0.102 0.000 0.248 130 V C 2.397 178.453 176.094 -0.063 0.000 1.055 130 V CA 2.169 64.441 62.300 -0.047 0.000 1.038 130 V CB -0.946 30.860 31.823 -0.028 0.000 0.651 130 V HN 0.646 nan 8.190 nan 0.000 0.450 131 G N -0.792 107.999 108.800 -0.015 0.000 2.446 131 G HA2 -0.332 3.567 3.960 -0.102 0.000 0.217 131 G HA3 -0.332 3.567 3.960 -0.102 0.000 0.217 131 G C 1.545 176.347 174.900 -0.163 0.000 1.168 131 G CA 1.141 46.277 45.100 0.060 0.000 0.771 131 G HN 0.492 nan 8.290 nan 0.000 0.551 132 F N 0.524 120.057 119.950 -0.696 0.000 2.051 132 F HA -0.055 4.408 4.527 -0.106 0.000 0.296 132 F C 2.515 177.831 175.800 -0.807 0.000 1.122 132 F CA 1.318 58.590 58.000 -1.212 0.000 1.201 132 F CB -0.404 37.910 39.000 -1.143 0.000 0.978 132 F HN 0.163 nan 8.300 nan 0.000 0.472 133 Y N 0.572 120.434 120.300 -0.729 0.000 2.224 133 Y HA -0.178 4.312 4.550 -0.100 0.000 0.289 133 Y C 2.829 178.096 175.900 -1.056 0.000 1.146 133 Y CA 1.588 59.051 58.100 -1.062 0.000 1.182 133 Y CB -1.119 36.882 38.460 -0.765 0.000 0.983 133 Y HN 0.067 nan 8.280 nan 0.000 0.524 134 S N -0.237 115.208 115.700 -0.424 0.000 2.359 134 S HA -0.230 4.179 4.470 -0.102 0.000 0.224 134 S C 2.014 176.381 174.600 -0.388 0.000 1.035 134 S CA 1.690 59.753 58.200 -0.228 0.000 1.018 134 S CB -0.266 62.884 63.200 -0.084 0.000 0.876 134 S HN 0.229 nan 8.310 nan 0.000 0.448 135 K N 1.353 121.489 120.400 -0.440 0.000 2.057 135 K HA 0.061 4.320 4.320 -0.102 0.000 0.206 135 K C 1.945 178.229 176.600 -0.527 0.000 1.050 135 K CA 0.747 56.789 56.287 -0.410 0.000 0.935 135 K CB -0.725 31.616 32.500 -0.266 0.000 0.715 135 K HN 0.236 nan 8.250 nan 0.000 0.439 136 L N -0.030 120.696 121.223 -0.829 0.000 1.989 136 L HA -0.189 4.090 4.340 -0.102 0.000 0.211 136 L C 1.834 178.377 176.870 -0.544 0.000 1.071 136 L CA 1.842 56.166 54.840 -0.860 0.000 0.749 136 L CB -0.786 40.446 42.059 -1.378 0.000 0.890 136 L HN 0.224 nan 8.230 nan 0.000 0.431 137 Y N 0.073 120.072 120.300 -0.501 0.000 2.145 137 Y HA -0.198 4.292 4.550 -0.099 0.000 0.286 137 Y C 3.056 178.809 175.900 -0.245 0.000 1.145 137 Y CA 1.163 59.064 58.100 -0.332 0.000 1.148 137 Y CB -1.675 36.738 38.460 -0.077 0.000 0.981 137 Y HN 0.482 nan 8.280 nan 0.000 0.507 138 S N -0.437 115.036 115.700 -0.379 0.000 2.368 138 S HA -0.228 4.181 4.470 -0.102 0.000 0.224 138 S C 2.020 176.473 174.600 -0.245 0.000 1.029 138 S CA 1.466 59.329 58.200 -0.562 0.000 0.988 138 S CB -0.796 61.821 63.200 -0.972 0.000 0.838 138 S HN 0.425 nan 8.310 nan 0.000 0.462 139 M N 1.733 121.196 119.600 -0.230 0.000 2.117 139 M HA -0.008 4.410 4.480 -0.102 0.000 0.262 139 M C 2.732 178.985 176.300 -0.078 0.000 1.065 139 M CA 1.614 56.828 55.300 -0.142 0.000 1.114 139 M CB -0.744 31.764 32.600 -0.153 0.000 1.361 139 M HN 0.561 nan 8.290 nan 0.000 0.408 140 A N 0.213 122.993 122.820 -0.066 0.000 2.015 140 A HA -0.135 4.124 4.320 -0.102 0.000 0.219 140 A C 2.237 179.869 177.584 0.080 0.000 1.163 140 A CA 1.870 53.929 52.037 0.038 0.000 0.646 140 A CB -0.839 18.234 19.000 0.123 0.000 0.806 140 A HN 0.598 nan 8.150 nan 0.000 0.448 141 S N -0.293 115.442 115.700 0.058 0.000 2.474 141 S HA -0.119 4.290 4.470 -0.102 0.000 0.235 141 S C 1.601 176.204 174.600 0.006 0.000 0.997 141 S CA 1.683 59.913 58.200 0.050 0.000 0.949 141 S CB -1.003 62.237 63.200 0.067 0.000 0.766 141 S HN 0.787 nan 8.310 nan 0.000 0.517 142 T N -1.553 113.000 114.554 -0.002 0.000 3.086 142 T HA 0.419 4.708 4.350 -0.102 0.000 0.250 142 T C 0.395 175.102 174.700 0.011 0.000 1.074 142 T CA -0.303 61.793 62.100 -0.007 0.000 0.988 142 T CB -0.051 68.807 68.868 -0.016 0.000 0.988 142 T HN 0.261 nan 8.240 nan 0.000 0.530 143 S N 0.141 115.858 115.700 0.028 0.000 2.634 143 S HA 0.644 5.053 4.470 -0.102 0.000 0.296 143 S C 0.438 175.077 174.600 0.065 0.000 1.104 143 S CA -1.093 57.130 58.200 0.039 0.000 0.920 143 S CB 3.021 66.242 63.200 0.035 0.000 1.111 143 S HN 0.318 nan 8.310 nan 0.000 0.493 144 R N -0.388 120.152 120.500 0.067 0.000 2.119 144 R HA 0.332 4.611 4.340 -0.102 0.000 0.202 144 R C -0.227 176.134 176.300 0.102 0.000 1.114 144 R CA 0.540 56.688 56.100 0.080 0.000 1.089 144 R CB -0.192 30.145 30.300 0.060 0.000 1.000 144 R HN 0.670 nan 8.270 nan 0.000 0.487 145 c N 1.741 120.395 118.600 0.089 0.000 2.365 145 c HA 0.594 5.103 4.570 -0.102 0.000 0.351 145 c C -0.202 173.969 174.090 0.135 0.000 1.240 145 c CA -0.685 55.712 56.329 0.112 0.000 2.062 145 c CB 0.623 43.178 42.510 0.076 0.000 2.387 145 c HN 0.413 nan 8.230 nan 0.000 0.537 146 I N 2.746 123.444 120.570 0.213 0.000 2.512 146 I HA 0.470 4.579 4.170 -0.102 0.000 0.287 146 I C -0.473 175.831 176.117 0.311 0.000 1.069 146 I CA -0.361 61.074 61.300 0.225 0.000 1.056 146 I CB 1.445 39.542 38.000 0.161 0.000 1.229 146 I HN 0.588 nan 8.210 nan 0.000 0.429 147 K N 6.068 126.637 120.400 0.283 0.000 2.565 147 K HA 0.434 4.693 4.320 -0.102 0.000 0.249 147 K C -1.642 175.072 176.600 0.190 0.000 0.958 147 K CA -0.782 55.646 56.287 0.235 0.000 0.806 147 K CB 2.433 35.008 32.500 0.125 0.000 1.194 147 K HN 0.480 nan 8.250 nan 0.000 0.434 148 L N 6.892 128.185 121.223 0.116 0.000 2.410 148 L HA 0.354 4.633 4.340 -0.102 0.000 0.273 148 L C -0.515 176.285 176.870 -0.117 0.000 1.144 148 L CA 0.308 55.022 54.840 -0.210 0.000 0.863 148 L CB 0.263 42.172 42.059 -0.249 0.000 1.140 148 L HN 0.576 nan 8.230 nan 0.000 0.463 149 I N 1.619 122.116 120.570 -0.123 0.000 2.785 149 I HA 0.578 4.687 4.170 -0.102 0.000 0.302 149 I C -0.822 175.246 176.117 -0.083 0.000 1.069 149 I CA -0.980 60.283 61.300 -0.062 0.000 1.045 149 I CB 2.027 40.031 38.000 0.006 0.000 1.236 149 I HN 0.414 nan 8.210 nan 0.000 0.429 150 N N 4.166 122.831 118.700 -0.058 0.000 2.455 150 N HA 0.407 5.086 4.740 -0.102 0.000 0.280 150 N C -0.792 174.696 175.510 -0.037 0.000 1.055 150 N CA -0.437 52.579 53.050 -0.056 0.000 0.961 150 N CB 1.775 40.237 38.487 -0.042 0.000 1.121 150 N HN 0.389 nan 8.380 nan 0.000 0.476 151 L N 1.677 122.874 121.223 -0.044 0.000 2.399 151 L HA 0.240 4.519 4.340 -0.102 0.000 0.266 151 L C 0.677 177.543 176.870 -0.006 0.000 1.114 151 L CA -0.252 54.572 54.840 -0.026 0.000 0.804 151 L CB 0.312 42.345 42.059 -0.044 0.000 1.146 151 L HN 0.374 nan 8.230 nan 0.000 0.451 152 D N 2.859 123.261 120.400 0.004 0.000 2.399 152 D HA 0.161 4.740 4.640 -0.102 0.000 0.241 152 D C -1.935 174.367 176.300 0.003 0.000 1.133 152 D CA -0.685 53.316 54.000 0.001 0.000 0.890 152 D CB 0.269 41.068 40.800 -0.001 0.000 1.201 152 D HN 0.317 nan 8.370 nan 0.000 0.432 153 P HA 0.121 nan 4.420 nan 0.000 0.269 153 P C -2.400 174.834 177.300 -0.110 0.000 1.217 153 P CA -0.848 62.217 63.100 -0.059 0.000 0.783 153 P CB -0.387 31.262 31.700 -0.084 0.000 0.898 154 P HA 0.070 nan 4.420 nan 0.000 0.276 154 P C -0.261 176.930 177.300 -0.181 0.000 1.261 154 P CA -0.150 62.836 63.100 -0.190 0.000 0.800 154 P CB -0.065 31.415 31.700 -0.366 0.000 1.066 155 T N -1.127 113.378 114.554 -0.081 0.000 2.934 155 T HA -0.001 4.288 4.350 -0.102 0.000 0.306 155 T C 0.700 175.339 174.700 -0.101 0.000 1.042 155 T CA -0.551 61.509 62.100 -0.066 0.000 1.145 155 T CB -0.335 68.523 68.868 -0.016 0.000 0.982 155 T HN 0.464 nan 8.240 nan 0.000 0.544 156 N N 2.192 120.810 118.700 -0.137 0.000 2.374 156 N HA 0.221 4.900 4.740 -0.102 0.000 0.241 156 N C -0.513 174.927 175.510 -0.117 0.000 1.262 156 N CA 0.033 52.943 53.050 -0.233 0.000 0.880 156 N CB 0.159 38.565 38.487 -0.134 0.000 1.105 156 N HN 0.758 nan 8.380 nan 0.000 0.438 157 F N -1.915 117.990 119.950 -0.074 0.000 2.817 157 F HA 0.495 4.963 4.527 -0.098 0.000 0.317 157 F C -0.969 174.882 175.800 0.084 0.000 1.168 157 F CA -0.958 57.026 58.000 -0.027 0.000 0.911 157 F CB 1.475 40.448 39.000 -0.044 0.000 1.337 157 F HN 0.172 nan 8.300 nan 0.000 0.464 158 T N 0.059 114.932 114.554 0.531 0.000 2.896 158 T HA 0.430 4.719 4.350 -0.102 0.000 0.297 158 T C -1.182 173.835 174.700 0.528 0.000 1.108 158 T CA -0.874 61.497 62.100 0.452 0.000 1.004 158 T CB 1.369 70.375 68.868 0.231 0.000 1.159 158 T HN 0.885 nan 8.240 nan 0.000 0.499 159 N N 1.248 120.176 118.700 0.380 0.000 2.708 159 N HA -0.167 4.512 4.740 -0.102 0.000 0.255 159 N C -1.245 174.484 175.510 0.366 0.000 1.046 159 N CA 0.950 54.157 53.050 0.261 0.000 0.715 159 N CB -1.359 37.245 38.487 0.195 0.000 0.895 159 N HN 0.624 nan 8.380 nan 0.000 0.545 160 Y N -2.393 118.007 120.300 0.167 0.000 2.625 160 Y HA 0.733 5.223 4.550 -0.100 0.000 0.338 160 Y C -0.604 175.319 175.900 0.039 0.000 1.123 160 Y CA -1.425 56.724 58.100 0.081 0.000 1.046 160 Y CB 1.379 39.898 38.460 0.099 0.000 1.299 160 Y HN -0.078 nan 8.280 nan 0.000 0.464 161 R N 1.543 122.036 120.500 -0.011 0.000 2.740 161 R HA 0.408 4.687 4.340 -0.102 0.000 0.282 161 R C -1.122 175.258 176.300 0.134 0.000 0.969 161 R CA -1.240 54.836 56.100 -0.041 0.000 0.918 161 R CB 1.481 31.782 30.300 0.001 0.000 1.175 161 R HN 0.713 nan 8.270 nan 0.000 0.464 162 N N 0.106 118.883 118.700 0.128 0.000 2.508 162 N HA 0.103 4.782 4.740 -0.102 0.000 0.264 162 N C 0.098 175.677 175.510 0.115 0.000 1.216 162 N CA 0.171 53.312 53.050 0.151 0.000 0.943 162 N CB 1.011 39.578 38.487 0.134 0.000 1.113 162 N HN 0.700 nan 8.380 nan 0.000 0.447 163 G N -0.271 108.599 108.800 0.117 0.000 2.594 163 G HA2 0.387 4.286 3.960 -0.102 0.000 0.243 163 G HA3 0.387 4.286 3.960 -0.102 0.000 0.243 163 G C -0.060 174.935 174.900 0.158 0.000 1.229 163 G CA -0.148 45.047 45.100 0.158 0.000 0.843 163 G HN 0.585 nan 8.290 nan 0.000 0.578 164 T N -2.666 112.007 114.554 0.199 0.000 2.901 164 T HA 0.494 4.782 4.350 -0.102 0.000 0.293 164 T C -0.327 174.484 174.700 0.185 0.000 1.084 164 T CA -0.850 61.345 62.100 0.158 0.000 1.008 164 T CB 1.264 70.200 68.868 0.113 0.000 1.170 164 T HN 0.576 nan 8.240 nan 0.000 0.509 165 c N 1.916 120.545 118.600 0.048 0.000 2.463 165 c HA 0.514 5.022 4.570 -0.102 0.000 0.380 165 c C 2.321 176.243 174.090 -0.280 0.000 1.264 165 c CA -0.344 55.884 56.329 -0.168 0.000 2.161 165 c CB 0.479 42.888 42.510 -0.168 0.000 2.515 165 c HN 0.862 nan 8.230 nan 0.000 0.565 166 V N 1.276 120.827 119.914 -0.604 0.000 3.406 166 V HA 0.240 4.299 4.120 -0.102 0.000 0.263 166 V C 1.157 177.077 176.094 -0.290 0.000 1.172 166 V CA 0.862 62.952 62.300 -0.349 0.000 1.140 166 V CB -1.320 30.321 31.823 -0.303 0.000 0.784 166 V HN 0.933 nan 8.190 nan 0.000 0.467 167 G N 0.581 109.167 108.800 -0.355 0.000 2.594 167 G HA2 0.269 4.168 3.960 -0.102 0.000 0.243 167 G HA3 0.269 4.168 3.960 -0.102 0.000 0.243 167 G C 0.178 174.944 174.900 -0.224 0.000 1.229 167 G CA 0.094 45.037 45.100 -0.261 0.000 0.843 167 G HN 0.513 nan 8.290 nan 0.000 0.578 168 N N -0.642 117.948 118.700 -0.183 0.000 2.705 168 N HA -0.180 4.499 4.740 -0.102 0.000 0.255 168 N C 1.408 176.843 175.510 -0.124 0.000 1.008 168 N CA 1.975 54.931 53.050 -0.157 0.000 0.742 168 N CB -1.259 37.109 38.487 -0.199 0.000 0.906 168 N HN 1.885 nan 8.380 nan 0.000 0.541 169 G N -1.581 107.158 108.800 -0.103 0.000 2.233 169 G HA2 -0.036 3.863 3.960 -0.102 0.000 0.270 169 G HA3 -0.036 3.863 3.960 -0.102 0.000 0.270 169 G C 1.212 176.067 174.900 -0.075 0.000 1.011 169 G CA 1.284 46.338 45.100 -0.078 0.000 0.762 169 G HN 1.756 nan 8.290 nan 0.000 0.511 170 G N -2.133 106.608 108.800 -0.098 0.000 2.176 170 G HA2 -0.104 3.795 3.960 -0.102 0.000 0.253 170 G HA3 -0.104 3.795 3.960 -0.102 0.000 0.253 170 G C 1.469 176.327 174.900 -0.069 0.000 0.979 170 G CA 1.684 46.736 45.100 -0.080 0.000 0.641 170 G HN 2.194 nan 8.290 nan 0.000 0.530 171 T N -1.806 112.696 114.554 -0.087 0.000 3.067 171 T HA 0.565 4.854 4.350 -0.102 0.000 0.261 171 T C 1.427 176.079 174.700 -0.080 0.000 1.110 171 T CA 1.454 63.509 62.100 -0.076 0.000 1.113 171 T CB 0.201 69.016 68.868 -0.088 0.000 0.917 171 T HN 1.689 nan 8.240 nan 0.000 0.499 172 A N 1.674 124.415 122.820 -0.133 0.000 2.450 172 A HA 0.502 4.761 4.320 -0.102 0.000 0.255 172 A C 0.283 177.892 177.584 0.043 0.000 1.096 172 A CA -0.553 51.394 52.037 -0.149 0.000 0.778 172 A CB 0.056 18.759 19.000 -0.494 0.000 1.031 172 A HN 0.477 nan 8.150 nan 0.000 0.494 173 K N 3.563 124.113 120.400 0.250 0.000 2.285 173 K HA 0.384 4.643 4.320 -0.102 0.000 0.286 173 K C 0.084 176.971 176.600 0.478 0.000 1.072 173 K CA -0.127 56.351 56.287 0.318 0.000 0.913 173 K CB 0.427 33.131 32.500 0.340 0.000 1.067 173 K HN 0.769 nan 8.250 nan 0.000 0.479 174 M N 6.100 125.864 119.600 0.272 0.000 2.249 174 M HA 0.174 4.593 4.480 -0.102 0.000 0.340 174 M C -1.968 174.393 176.300 0.101 0.000 1.166 174 M CA -1.248 54.147 55.300 0.158 0.000 1.115 174 M CB 0.555 33.204 32.600 0.081 0.000 1.606 174 M HN 0.515 nan 8.290 nan 0.000 0.448 175 P HA -0.084 nan 4.420 nan 0.000 0.264 175 P C -0.556 176.543 177.300 -0.335 0.000 1.179 175 P CA 0.293 62.970 63.100 -0.704 0.000 0.763 175 P CB 0.393 31.659 31.700 -0.723 0.000 0.806 176 D N 0.818 121.015 120.400 -0.338 0.000 2.269 176 D HA -0.078 4.501 4.640 -0.102 0.000 0.208 176 D C 0.446 176.592 176.300 -0.258 0.000 0.963 176 D CA 1.591 55.472 54.000 -0.198 0.000 0.864 176 D CB -0.034 40.701 40.800 -0.109 0.000 0.936 176 D HN 0.331 nan 8.370 nan 0.000 0.505 177 N N 0.455 118.968 118.700 -0.311 0.000 2.461 177 N HA 0.194 4.873 4.740 -0.102 0.000 0.284 177 N C -2.848 172.561 175.510 -0.169 0.000 1.049 177 N CA -1.773 51.113 53.050 -0.273 0.000 0.889 177 N CB 2.392 40.710 38.487 -0.282 0.000 1.365 177 N HN -0.251 nan 8.380 nan 0.000 0.499 178 P HA 0.161 nan 4.420 nan 0.000 0.276 178 P C -1.007 176.094 177.300 -0.333 0.000 1.244 178 P CA -0.359 62.575 63.100 -0.277 0.000 0.801 178 P CB 0.849 32.407 31.700 -0.236 0.000 1.006 179 Q N 1.284 120.751 119.800 -0.555 0.000 2.322 179 Q HA 0.398 4.677 4.340 -0.102 0.000 0.256 179 Q C -1.229 174.502 176.000 -0.448 0.000 0.960 179 Q CA -0.490 54.986 55.803 -0.546 0.000 0.934 179 Q CB -0.005 28.204 28.738 -0.881 0.000 1.200 179 Q HN 0.322 nan 8.270 nan 0.000 0.435 180 L N 5.706 126.801 121.223 -0.213 0.000 2.326 180 L HA 0.672 4.950 4.340 -0.102 0.000 0.278 180 L C -1.010 175.827 176.870 -0.055 0.000 1.092 180 L CA -0.437 54.319 54.840 -0.140 0.000 0.810 180 L CB 1.307 43.367 42.059 0.001 0.000 1.153 180 L HN 0.566 nan 8.230 nan 0.000 0.439 181 V N 2.928 122.779 119.914 -0.105 0.000 2.962 181 V HA 0.679 4.738 4.120 -0.102 0.000 0.313 181 V C -0.547 175.358 176.094 -0.314 0.000 1.099 181 V CA -0.740 61.489 62.300 -0.119 0.000 0.971 181 V CB 1.907 33.637 31.823 -0.155 0.000 1.028 181 V HN 0.677 nan 8.190 nan 0.000 0.430 182 I N 3.210 123.606 120.570 -0.290 0.000 2.418 182 I HA 0.513 4.622 4.170 -0.102 0.000 0.287 182 I C -0.753 175.114 176.117 -0.417 0.000 1.008 182 I CA -0.216 60.850 61.300 -0.391 0.000 1.104 182 I CB 1.706 39.617 38.000 -0.148 0.000 1.264 182 I HN 0.561 nan 8.210 nan 0.000 0.438 183 F N 3.933 123.793 119.950 -0.150 0.000 2.399 183 F HA 0.175 4.637 4.527 -0.108 0.000 0.342 183 F C 1.498 177.247 175.800 -0.085 0.000 1.106 183 F CA -0.297 57.661 58.000 -0.070 0.000 1.196 183 F CB 0.538 39.469 39.000 -0.115 0.000 1.163 183 F HN 0.500 nan 8.300 nan 0.000 0.547 184 D N 1.346 121.847 120.400 0.169 0.000 2.123 184 D HA -0.074 4.505 4.640 -0.102 0.000 0.196 184 D C 0.603 176.941 176.300 0.063 0.000 0.992 184 D CA 1.361 55.412 54.000 0.085 0.000 0.833 184 D CB -0.035 40.819 40.800 0.090 0.000 0.954 184 D HN 0.459 nan 8.370 nan 0.000 0.455 185 A N -0.348 122.517 122.820 0.076 0.000 2.423 185 A HA 0.511 4.770 4.320 -0.102 0.000 0.304 185 A C -0.397 177.202 177.584 0.025 0.000 1.104 185 A CA -0.641 51.424 52.037 0.046 0.000 0.757 185 A CB 1.610 20.636 19.000 0.042 0.000 1.313 185 A HN -0.098 nan 8.150 nan 0.000 0.423 186 V N 1.436 121.364 119.914 0.023 0.000 2.625 186 V HA 0.315 4.374 4.120 -0.102 0.000 0.305 186 V C 0.851 176.924 176.094 -0.035 0.000 1.055 186 V CA 1.425 63.732 62.300 0.013 0.000 1.209 186 V CB 0.384 32.251 31.823 0.072 0.000 0.877 186 V HN 1.050 nan 8.190 nan 0.000 0.489 187 T N 5.429 119.921 114.554 -0.104 0.000 2.843 187 T HA 0.503 4.792 4.350 -0.102 0.000 0.302 187 T C -1.178 173.394 174.700 -0.213 0.000 1.232 187 T CA -0.950 61.028 62.100 -0.204 0.000 1.009 187 T CB 1.661 70.289 68.868 -0.400 0.000 1.254 187 T HN 0.532 nan 8.240 nan 0.000 0.504 188 K N 2.750 123.028 120.400 -0.203 0.000 2.244 188 K HA 0.707 4.966 4.320 -0.102 0.000 0.260 188 K C -1.300 175.156 176.600 -0.239 0.000 0.951 188 K CA -0.829 55.352 56.287 -0.176 0.000 0.826 188 K CB 1.585 34.027 32.500 -0.096 0.000 1.108 188 K HN 0.522 nan 8.250 nan 0.000 0.433 189 L N 1.030 122.102 121.223 -0.252 0.000 2.735 189 L HA 0.321 4.600 4.340 -0.102 0.000 0.258 189 L C -1.630 175.113 176.870 -0.213 0.000 0.920 189 L CA -0.041 54.627 54.840 -0.286 0.000 0.958 189 L CB 2.170 43.899 42.059 -0.550 0.000 1.499 189 L HN 0.588 nan 8.230 nan 0.000 0.441 190 S N 2.181 117.795 115.700 -0.143 0.000 2.614 190 S HA 0.762 5.171 4.470 -0.102 0.000 0.288 190 S C -0.827 173.749 174.600 -0.040 0.000 1.137 190 S CA -0.141 58.004 58.200 -0.092 0.000 0.992 190 S CB 1.647 64.808 63.200 -0.066 0.000 1.026 190 S HN 0.763 nan 8.310 nan 0.000 0.486 191 T N 2.855 117.414 114.554 0.008 0.000 2.908 191 T HA 0.544 4.833 4.350 -0.102 0.000 0.290 191 T C -1.108 173.648 174.700 0.093 0.000 1.034 191 T CA -0.445 61.696 62.100 0.068 0.000 1.010 191 T CB 1.677 70.633 68.868 0.147 0.000 1.068 191 T HN 0.634 nan 8.240 nan 0.000 0.481 192 Q N 2.468 122.303 119.800 0.059 0.000 2.256 192 Q HA 0.665 4.943 4.340 -0.102 0.000 0.257 192 Q C -1.190 174.859 176.000 0.082 0.000 0.936 192 Q CA -0.783 55.024 55.803 0.007 0.000 0.903 192 Q CB 0.779 29.492 28.738 -0.041 0.000 1.263 192 Q HN 0.634 nan 8.270 nan 0.000 0.440 193 F N 0.465 120.403 119.950 -0.021 0.000 2.620 193 F HA 0.855 5.314 4.527 -0.113 0.000 0.320 193 F C -1.541 174.253 175.800 -0.011 0.000 1.069 193 F CA -1.222 56.754 58.000 -0.041 0.000 0.953 193 F CB 1.058 40.021 39.000 -0.062 0.000 1.322 193 F HN 0.167 nan 8.300 nan 0.000 0.479 194 V N 2.930 122.934 119.914 0.150 0.000 2.531 194 V HA 0.410 4.469 4.120 -0.102 0.000 0.301 194 V C -0.549 175.577 176.094 0.053 0.000 1.034 194 V CA -0.759 61.562 62.300 0.036 0.000 0.865 194 V CB 1.726 33.550 31.823 0.001 0.000 0.995 194 V HN 0.722 nan 8.190 nan 0.000 0.424 195 L N 7.760 128.977 121.223 -0.010 0.000 2.265 195 L HA 0.482 4.761 4.340 -0.102 0.000 0.289 195 L C -2.192 174.607 176.870 -0.117 0.000 1.033 195 L CA -1.580 53.105 54.840 -0.258 0.000 0.814 195 L CB 1.872 43.622 42.059 -0.516 0.000 1.203 195 L HN 0.405 nan 8.230 nan 0.000 0.423 196 P HA 0.112 nan 4.420 nan 0.000 0.276 196 P C -0.400 177.025 177.300 0.208 0.000 1.244 196 P CA -0.472 62.682 63.100 0.090 0.000 0.801 196 P CB 0.833 32.580 31.700 0.078 0.000 1.006 197 N N -0.801 117.975 118.700 0.127 0.000 2.398 197 N HA -0.007 4.672 4.740 -0.102 0.000 0.188 197 N C 0.004 175.559 175.510 0.075 0.000 1.122 197 N CA -0.046 53.072 53.050 0.114 0.000 0.866 197 N CB -0.242 38.286 38.487 0.068 0.000 0.970 197 N HN 0.420 nan 8.380 nan 0.000 0.462 198 S N -2.546 113.198 115.700 0.074 0.000 2.625 198 S HA 0.643 5.051 4.470 -0.102 0.000 0.271 198 S C -1.217 173.416 174.600 0.054 0.000 1.161 198 S CA -0.895 57.335 58.200 0.050 0.000 0.820 198 S CB 1.631 64.851 63.200 0.033 0.000 1.137 198 S HN 0.053 nan 8.310 nan 0.000 0.470 199 S N 0.801 116.525 115.700 0.040 0.000 2.673 199 S HA 0.377 4.786 4.470 -0.102 0.000 0.256 199 S C -0.994 173.620 174.600 0.024 0.000 1.141 199 S CA -0.363 57.859 58.200 0.036 0.000 1.109 199 S CB 0.233 63.459 63.200 0.044 0.000 1.101 199 S HN 0.833 nan 8.310 nan 0.000 0.471 200 D N 3.452 123.863 120.400 0.018 0.000 2.829 200 D HA -0.190 4.389 4.640 -0.102 0.000 0.219 200 D C 1.168 177.476 176.300 0.013 0.000 1.239 200 D CA 2.455 56.463 54.000 0.013 0.000 0.685 200 D CB -1.004 39.801 40.800 0.009 0.000 0.950 200 D HN 1.396 nan 8.370 nan 0.000 0.398 201 G N -1.158 107.651 108.800 0.014 0.000 2.279 201 G HA2 -0.296 3.603 3.960 -0.102 0.000 0.223 201 G HA3 -0.296 3.603 3.960 -0.102 0.000 0.223 201 G C 0.394 175.303 174.900 0.016 0.000 1.015 201 G CA 0.104 45.212 45.100 0.013 0.000 0.621 201 G HN 0.555 nan 8.290 nan 0.000 0.506 202 V N 2.312 122.238 119.914 0.019 0.000 2.465 202 V HA 0.586 4.645 4.120 -0.102 0.000 0.279 202 V C 0.679 176.783 176.094 0.016 0.000 1.045 202 V CA 0.009 62.321 62.300 0.021 0.000 0.938 202 V CB 1.656 33.496 31.823 0.028 0.000 0.986 202 V HN 0.367 nan 8.190 nan 0.000 0.467 203 S N 3.186 118.893 115.700 0.011 0.000 2.499 203 S HA 0.172 4.581 4.470 -0.102 0.000 0.275 203 S C 0.015 174.603 174.600 -0.021 0.000 1.257 203 S CA -0.468 57.735 58.200 0.005 0.000 1.050 203 S CB 0.370 63.574 63.200 0.008 0.000 0.937 203 S HN 0.820 nan 8.310 nan 0.000 0.490 204 c N 3.628 122.207 118.600 -0.035 0.000 2.225 204 c HA 0.223 4.732 4.570 -0.102 0.000 0.437 204 c C 2.188 176.205 174.090 -0.121 0.000 1.039 204 c CA -0.845 55.392 56.329 -0.154 0.000 1.406 204 c CB -1.815 40.564 42.510 -0.218 0.000 1.548 204 c HN 1.047 nan 8.230 nan 0.000 0.515 205 T N -1.513 112.993 114.554 -0.080 0.000 2.995 205 T HA -0.039 4.250 4.350 -0.102 0.000 0.269 205 T C 0.624 175.303 174.700 -0.036 0.000 1.091 205 T CA 0.942 63.024 62.100 -0.030 0.000 1.128 205 T CB 0.212 69.073 68.868 -0.010 0.000 0.891 205 T HN 0.741 nan 8.240 nan 0.000 0.492 206 K N -0.090 120.237 120.400 -0.122 0.000 2.555 206 K HA 0.344 4.603 4.320 -0.102 0.000 0.279 206 K C -1.933 174.493 176.600 -0.291 0.000 0.986 206 K CA -0.860 55.373 56.287 -0.091 0.000 0.880 206 K CB 1.349 33.840 32.500 -0.014 0.000 1.474 206 K HN 0.268 nan 8.250 nan 0.000 0.433 207 H N 0.839 119.917 119.070 0.014 0.000 2.679 207 H HA 0.318 4.812 4.556 -0.102 0.000 0.360 207 H C -1.097 174.241 175.328 0.015 0.000 1.105 207 H CA -0.932 55.126 56.048 0.017 0.000 1.196 207 H CB 2.249 32.005 29.762 -0.012 0.000 1.636 207 H HN 0.377 nan 8.280 nan 0.000 0.531 208 L N 4.268 125.587 121.223 0.160 0.000 2.261 208 L HA 0.302 4.581 4.340 -0.102 0.000 0.289 208 L C -0.954 176.023 176.870 0.179 0.000 1.059 208 L CA -0.356 54.571 54.840 0.146 0.000 0.816 208 L CB 0.300 42.435 42.059 0.126 0.000 1.191 208 L HN 0.318 nan 8.230 nan 0.000 0.431 209 V N 7.456 127.451 119.914 0.135 0.000 2.638 209 V HA 0.592 4.651 4.120 -0.102 0.000 0.306 209 V C -2.282 173.888 176.094 0.128 0.000 1.052 209 V CA -1.263 61.087 62.300 0.083 0.000 0.885 209 V CB 2.079 33.897 31.823 -0.009 0.000 0.999 209 V HN 0.700 nan 8.190 nan 0.000 0.424 210 P HA 0.421 nan 4.420 nan 0.000 0.282 210 P C -1.312 176.037 177.300 0.082 0.000 1.249 210 P CA -0.417 62.683 63.100 -0.000 0.000 0.806 210 P CB 1.263 32.946 31.700 -0.029 0.000 0.984 211 F N 2.852 122.686 119.950 -0.194 0.000 2.539 211 F HA 0.455 4.981 4.527 -0.003 0.000 0.328 211 F C -1.182 174.517 175.800 -0.168 0.000 1.148 211 F CA -0.243 57.649 58.000 -0.181 0.000 0.940 211 F CB 0.808 39.657 39.000 -0.251 0.000 1.194 211 F HN 0.318 nan 8.300 nan 0.000 0.438 212 c N 4.981 123.291 118.600 -0.483 0.000 2.614 212 c HA 0.853 5.362 4.570 -0.102 0.000 0.320 212 c C -0.926 172.861 174.090 -0.504 0.000 1.200 212 c CA -0.873 55.113 56.329 -0.572 0.000 1.700 212 c CB 1.032 43.108 42.510 -0.724 0.000 2.275 212 c HN 0.851 nan 8.230 nan 0.000 0.492 213 Y N -1.444 118.436 120.300 -0.700 0.000 2.705 213 Y HA 0.834 5.368 4.550 -0.027 0.000 0.332 213 Y C -1.283 174.113 175.900 -0.840 0.000 1.221 213 Y CA -1.684 56.077 58.100 -0.564 0.000 1.059 213 Y CB 0.657 38.745 38.460 -0.619 0.000 1.298 213 Y HN 0.481 nan 8.280 nan 0.000 0.459 214 I N 3.297 123.323 120.570 -0.906 0.000 2.382 214 I HA 0.245 4.354 4.170 -0.102 0.000 0.285 214 I C -0.817 174.857 176.117 -0.739 0.000 1.007 214 I CA -0.640 60.072 61.300 -0.980 0.000 1.142 214 I CB 0.983 38.206 38.000 -1.295 0.000 1.289 214 I HN 0.727 nan 8.210 nan 0.000 0.453 215 D N 4.843 125.041 120.400 -0.336 0.000 2.478 215 D HA 0.452 5.031 4.640 -0.102 0.000 0.269 215 D C 0.851 177.219 176.300 0.113 0.000 1.232 215 D CA -0.192 53.811 54.000 0.005 0.000 1.059 215 D CB 1.369 42.219 40.800 0.083 0.000 1.104 215 D HN 0.725 nan 8.370 nan 0.000 0.566 216 G N -1.795 107.077 108.800 0.119 0.000 2.145 216 G HA2 0.386 4.285 3.960 -0.102 0.000 0.176 216 G HA3 0.386 4.285 3.960 -0.102 0.000 0.176 216 G C 0.779 175.679 174.900 0.001 0.000 1.013 216 G CA 0.425 45.521 45.100 -0.006 0.000 0.689 216 G HN 1.636 nan 8.290 nan 0.000 0.506 217 G N -1.511 107.341 108.800 0.088 0.000 2.693 217 G HA2 0.162 4.061 3.960 -0.102 0.000 0.226 217 G HA3 0.162 4.061 3.960 -0.102 0.000 0.226 217 G C 1.176 176.183 174.900 0.178 0.000 1.354 217 G CA 0.704 45.851 45.100 0.078 0.000 0.873 217 G HN 2.304 nan 8.290 nan 0.000 0.562 218 c N -1.667 117.024 118.600 0.151 0.000 2.689 218 c HA 0.664 5.173 4.570 -0.102 0.000 0.409 218 c C 0.601 174.898 174.090 0.345 0.000 1.293 218 c CA -0.630 55.832 56.329 0.221 0.000 2.136 218 c CB -0.050 42.552 42.510 0.152 0.000 2.719 218 c HN 1.109 nan 8.230 nan 0.000 0.644 219 F N 1.619 121.712 119.950 0.238 0.000 2.388 219 F HA 0.444 4.911 4.527 -0.099 0.000 0.358 219 F C 0.292 176.270 175.800 0.298 0.000 1.122 219 F CA -0.365 57.751 58.000 0.193 0.000 1.056 219 F CB 0.650 39.757 39.000 0.179 0.000 1.155 219 F HN 0.866 nan 8.300 nan 0.000 0.461 220 E N 6.493 126.682 120.200 -0.019 0.000 2.223 220 E HA 0.390 4.679 4.350 -0.102 0.000 0.282 220 E C -1.255 175.417 176.600 0.121 0.000 1.046 220 E CA 0.030 56.470 56.400 0.067 0.000 0.857 220 E CB 0.604 30.303 29.700 -0.001 0.000 1.055 220 E HN 0.683 nan 8.360 nan 0.000 0.409 221 M N 3.237 122.998 119.600 0.269 0.000 2.271 221 M HA 0.239 4.658 4.480 -0.102 0.000 0.285 221 M C -0.412 176.009 176.300 0.201 0.000 1.059 221 M CA -0.758 54.705 55.300 0.271 0.000 0.940 221 M CB 2.194 35.035 32.600 0.400 0.000 1.636 221 M HN 0.547 nan 8.290 nan 0.000 0.460 222 S N 1.738 117.522 115.700 0.139 0.000 3.549 222 S HA -0.185 4.224 4.470 -0.102 0.000 0.366 222 S C 0.986 175.636 174.600 0.083 0.000 1.012 222 S CA 1.089 59.352 58.200 0.105 0.000 1.141 222 S CB -1.471 61.797 63.200 0.114 0.000 0.910 222 S HN 1.387 nan 8.310 nan 0.000 0.471 223 G N -2.148 106.691 108.800 0.066 0.000 2.176 223 G HA2 -0.250 3.649 3.960 -0.102 0.000 0.253 223 G HA3 -0.250 3.649 3.960 -0.102 0.000 0.253 223 G C 0.027 174.937 174.900 0.017 0.000 0.979 223 G CA -0.051 45.073 45.100 0.039 0.000 0.641 223 G HN 1.313 nan 8.290 nan 0.000 0.530 224 V N 0.541 120.461 119.914 0.009 0.000 2.448 224 V HA 0.535 4.594 4.120 -0.102 0.000 0.295 224 V C 0.503 176.514 176.094 -0.137 0.000 1.025 224 V CA -0.632 61.600 62.300 -0.114 0.000 0.859 224 V CB 1.685 33.365 31.823 -0.238 0.000 0.988 224 V HN 0.423 nan 8.190 nan 0.000 0.431 225 c N 6.604 125.144 118.600 -0.100 0.000 2.227 225 c HA 0.393 4.902 4.570 -0.102 0.000 0.333 225 c C 0.480 174.576 174.090 0.009 0.000 1.145 225 c CA -0.453 55.885 56.329 0.015 0.000 1.643 225 c CB -1.596 40.940 42.510 0.044 0.000 2.185 225 c HN 0.822 nan 8.230 nan 0.000 0.497 226 H N 5.194 124.429 119.070 0.275 0.000 2.525 226 H HA 0.279 4.773 4.556 -0.104 0.000 0.339 226 H C -2.116 173.396 175.328 0.306 0.000 1.109 226 H CA -1.523 54.700 56.048 0.292 0.000 1.352 226 H CB 0.997 30.973 29.762 0.356 0.000 1.461 226 H HN 0.439 nan 8.280 nan 0.000 0.533 227 P HA -0.037 nan 4.420 nan 0.000 0.265 227 P C -0.618 176.804 177.300 0.204 0.000 1.193 227 P CA 0.418 63.576 63.100 0.097 0.000 0.765 227 P CB 0.129 31.855 31.700 0.043 0.000 0.823 228 F N 3.052 122.898 119.950 -0.174 0.000 2.426 228 F HA 0.681 5.137 4.527 -0.119 0.000 0.348 228 F C 0.419 176.023 175.800 -0.327 0.000 1.124 228 F CA 0.463 58.340 58.000 -0.205 0.000 1.008 228 F CB 1.288 40.067 39.000 -0.369 0.000 1.139 228 F HN 0.538 nan 8.300 nan 0.000 0.452 229 G N 3.935 112.497 108.800 -0.396 0.000 2.325 229 G HA2 0.441 4.340 3.960 -0.102 0.000 0.297 229 G HA3 0.441 4.340 3.960 -0.102 0.000 0.297 229 G C -2.322 172.662 174.900 0.141 0.000 1.448 229 G CA -0.282 44.679 45.100 -0.231 0.000 0.838 229 G HN 0.970 nan 8.290 nan 0.000 0.579 230 Y N -2.564 118.137 120.300 0.668 0.000 2.891 230 Y HA 0.761 5.253 4.550 -0.097 0.000 0.361 230 Y C -1.224 175.023 175.900 0.578 0.000 1.255 230 Y CA -2.243 56.105 58.100 0.413 0.000 1.103 230 Y CB 0.360 38.899 38.460 0.131 0.000 1.454 230 Y HN 1.570 nan 8.280 nan 0.000 0.449 231 Y N -1.864 118.737 120.300 0.502 0.000 2.624 231 Y HA 0.773 5.276 4.550 -0.079 0.000 0.334 231 Y C -2.120 174.030 175.900 0.417 0.000 1.155 231 Y CA -2.224 56.062 58.100 0.311 0.000 1.046 231 Y CB 0.784 39.166 38.460 -0.130 0.000 1.316 231 Y HN 0.554 nan 8.280 nan 0.000 0.457 232 Y N 1.431 121.983 120.300 0.420 0.000 2.334 232 Y HA 0.587 5.094 4.550 -0.072 0.000 0.328 232 Y C -0.016 176.099 175.900 0.357 0.000 1.130 232 Y CA -1.702 56.657 58.100 0.431 0.000 1.163 232 Y CB 1.552 40.334 38.460 0.537 0.000 1.207 232 Y HN 0.728 nan 8.280 nan 0.000 0.471 233 E N 0.292 120.841 120.200 0.582 0.000 2.372 233 E HA 0.723 5.011 4.350 -0.102 0.000 0.279 233 E C -1.466 175.373 176.600 0.399 0.000 0.946 233 E CA -0.995 55.709 56.400 0.507 0.000 0.769 233 E CB 2.203 32.195 29.700 0.487 0.000 1.230 233 E HN 0.463 nan 8.360 nan 0.000 0.442 234 S N 0.735 116.642 115.700 0.346 0.000 2.705 234 S HA 0.516 4.925 4.470 -0.102 0.000 0.280 234 S C -2.315 172.350 174.600 0.109 0.000 1.174 234 S CA -1.169 57.090 58.200 0.098 0.000 0.823 234 S CB 1.191 64.281 63.200 -0.183 0.000 1.162 234 S HN 0.356 nan 8.310 nan 0.000 0.487 235 P HA 0.008 nan 4.420 nan 0.000 0.221 235 P C 0.869 178.209 177.300 0.066 0.000 1.145 235 P CA 1.435 64.556 63.100 0.036 0.000 0.795 235 P CB -0.038 31.659 31.700 -0.006 0.000 0.775 236 S N -3.181 112.575 115.700 0.094 0.000 2.664 236 S HA 0.343 4.752 4.470 -0.102 0.000 0.245 236 S C -0.204 174.571 174.600 0.292 0.000 1.019 236 S CA -0.611 57.673 58.200 0.140 0.000 0.996 236 S CB -0.697 62.563 63.200 0.100 0.000 0.878 236 S HN 0.000 nan 8.310 nan 0.000 0.493 237 F N 0.905 120.950 119.950 0.158 0.000 2.628 237 F HA 0.656 5.146 4.527 -0.062 0.000 0.309 237 F C -1.964 174.023 175.800 0.311 0.000 1.108 237 F CA -1.060 57.088 58.000 0.248 0.000 0.971 237 F CB 1.428 40.654 39.000 0.377 0.000 1.279 237 F HN 0.179 nan 8.300 nan 0.000 0.441 238 Y N 4.583 124.547 120.300 -0.560 0.000 2.470 238 Y HA 0.563 4.873 4.550 -0.399 0.000 0.341 238 Y C -1.771 173.818 175.900 -0.518 0.000 1.021 238 Y CA -0.662 57.249 58.100 -0.315 0.000 1.025 238 Y CB 1.412 39.755 38.460 -0.194 0.000 1.266 238 Y HN 0.787 nan 8.280 nan 0.000 0.448 239 H N 3.192 121.774 119.070 -0.814 0.000 3.042 239 H HA 0.688 5.327 4.556 0.139 0.000 0.345 239 H C -1.005 173.752 175.328 -0.952 0.000 1.052 239 H CA -0.148 55.480 56.048 -0.701 0.000 1.311 239 H CB 1.658 31.122 29.762 -0.497 0.000 1.810 239 H HN 0.960 nan 8.280 nan 0.000 0.505 240 G N 2.562 110.808 108.800 -0.923 0.000 2.708 240 G HA2 0.501 4.400 3.960 -0.102 0.000 0.289 240 G HA3 0.501 4.400 3.960 -0.102 0.000 0.289 240 G C -2.182 172.652 174.900 -0.110 0.000 1.416 240 G CA -0.757 44.141 45.100 -0.336 0.000 0.829 240 G HN 0.461 nan 8.290 nan 0.000 0.480 241 F N -0.100 119.893 119.950 0.072 0.000 2.608 241 F HA 0.758 5.201 4.527 -0.141 0.000 0.309 241 F C -2.067 173.737 175.800 0.007 0.000 1.103 241 F CA -1.176 56.740 58.000 -0.141 0.000 0.954 241 F CB 2.246 40.950 39.000 -0.493 0.000 1.267 241 F HN 0.649 nan 8.300 nan 0.000 0.444 242 Y N 3.276 122.756 120.300 -1.367 0.000 2.480 242 Y HA 0.542 5.014 4.550 -0.130 0.000 0.329 242 Y C -1.478 173.770 175.900 -1.086 0.000 1.127 242 Y CA -0.354 57.142 58.100 -1.007 0.000 1.037 242 Y CB 1.955 39.911 38.460 -0.841 0.000 1.320 242 Y HN 0.826 nan 8.280 nan 0.000 0.446 243 T N 4.055 117.892 114.554 -1.195 0.000 2.956 243 T HA 0.341 4.630 4.350 -0.102 0.000 0.312 243 T C -1.438 172.867 174.700 -0.658 0.000 1.151 243 T CA -0.498 61.195 62.100 -0.678 0.000 1.024 243 T CB 1.167 69.888 68.868 -0.244 0.000 1.140 243 T HN 0.707 nan 8.240 nan 0.000 0.473 244 N N 2.143 120.653 118.700 -0.315 0.000 2.475 244 N HA 0.331 5.010 4.740 -0.102 0.000 0.272 244 N C 0.432 175.928 175.510 -0.023 0.000 1.482 244 N CA -0.031 52.942 53.050 -0.128 0.000 0.863 244 N CB 0.580 39.053 38.487 -0.023 0.000 1.400 244 N HN 0.773 nan 8.380 nan 0.000 0.489 245 G N -0.606 108.180 108.800 -0.024 0.000 2.653 245 G HA2 0.229 4.128 3.960 -0.102 0.000 0.265 245 G HA3 0.229 4.128 3.960 -0.102 0.000 0.265 245 G C -0.113 174.793 174.900 0.010 0.000 1.237 245 G CA -0.267 44.832 45.100 -0.003 0.000 0.946 245 G HN 0.275 nan 8.290 nan 0.000 0.522 246 T N -0.485 114.072 114.554 0.005 0.000 2.940 246 T HA 0.430 4.719 4.350 -0.102 0.000 0.309 246 T C 0.751 175.447 174.700 -0.006 0.000 1.056 246 T CA 0.039 62.141 62.100 0.004 0.000 1.137 246 T CB 0.926 69.791 68.868 -0.004 0.000 0.976 246 T HN 0.999 nan 8.240 nan 0.000 0.547 247 A N 2.471 125.291 122.820 0.001 0.000 2.565 247 A HA 0.530 4.789 4.320 -0.102 0.000 0.237 247 A C 0.957 178.471 177.584 -0.117 0.000 1.053 247 A CA 0.263 52.279 52.037 -0.035 0.000 0.755 247 A CB -0.501 18.503 19.000 0.006 0.000 0.980 247 A HN 1.265 nan 8.150 nan 0.000 0.506 248 G N 0.150 108.800 108.800 -0.250 0.000 3.058 248 G HA2 0.508 4.407 3.960 -0.102 0.000 0.282 248 G HA3 0.508 4.407 3.960 -0.102 0.000 0.282 248 G C -0.583 174.084 174.900 -0.388 0.000 1.248 248 G CA -0.860 44.103 45.100 -0.228 0.000 0.822 248 G HN 1.047 nan 8.290 nan 0.000 0.579 249 L N 1.398 122.486 121.223 -0.225 0.000 2.513 249 L HA 0.247 4.526 4.340 -0.102 0.000 0.272 249 L C -0.252 176.497 176.870 -0.201 0.000 1.187 249 L CA -0.356 54.385 54.840 -0.166 0.000 0.895 249 L CB 0.104 42.130 42.059 -0.056 0.000 1.147 249 L HN 0.408 nan 8.230 nan 0.000 0.483 250 H N 3.515 122.609 119.070 0.040 0.000 2.473 250 H HA 0.415 4.908 4.556 -0.105 0.000 0.327 250 H C -0.639 174.722 175.328 0.055 0.000 1.105 250 H CA -0.590 55.466 56.048 0.013 0.000 1.280 250 H CB 1.712 31.482 29.762 0.013 0.000 1.450 250 H HN 0.571 nan 8.280 nan 0.000 0.492 251 S N 2.375 118.130 115.700 0.092 0.000 2.532 251 S HA 0.127 4.536 4.470 -0.102 0.000 0.299 251 S C -0.870 173.681 174.600 -0.081 0.000 1.105 251 S CA -0.707 57.523 58.200 0.049 0.000 1.018 251 S CB 1.386 64.570 63.200 -0.027 0.000 1.021 251 S HN 0.516 nan 8.310 nan 0.000 0.483 252 Y N 4.241 124.486 120.300 -0.091 0.000 2.486 252 Y HA 0.511 5.009 4.550 -0.087 0.000 0.348 252 Y C -0.578 175.049 175.900 -0.454 0.000 1.000 252 Y CA -0.052 57.921 58.100 -0.211 0.000 1.253 252 Y CB -0.006 38.531 38.460 0.129 0.000 1.140 252 Y HN 0.510 nan 8.280 nan 0.000 0.526 253 I N 5.662 125.703 120.570 -0.881 0.000 2.530 253 I HA 0.356 4.465 4.170 -0.102 0.000 0.297 253 I C -0.891 174.637 176.117 -0.982 0.000 1.011 253 I CA -0.677 60.091 61.300 -0.887 0.000 1.107 253 I CB 1.555 38.956 38.000 -0.998 0.000 1.285 253 I HN 0.507 nan 8.210 nan 0.000 0.436 254 c N 3.566 121.800 118.600 -0.610 0.000 2.455 254 c HA 0.474 4.983 4.570 -0.102 0.000 0.320 254 c C -0.526 173.310 174.090 -0.423 0.000 1.226 254 c CA -0.725 55.292 56.329 -0.521 0.000 1.569 254 c CB 1.305 43.555 42.510 -0.433 0.000 2.200 254 c HN 0.613 nan 8.230 nan 0.000 0.491 255 D N 0.847 121.048 120.400 -0.331 0.000 2.181 255 D HA 0.414 4.993 4.640 -0.102 0.000 0.248 255 D C -1.140 174.834 176.300 -0.544 0.000 1.020 255 D CA -0.027 53.843 54.000 -0.218 0.000 0.891 255 D CB 1.200 42.040 40.800 0.067 0.000 1.187 255 D HN 0.503 nan 8.370 nan 0.000 0.443 256 Y N 0.744 121.077 120.300 0.055 0.000 2.328 256 Y HA 0.381 4.877 4.550 -0.089 0.000 0.333 256 Y C 0.034 175.930 175.900 -0.007 0.000 0.958 256 Y CA -0.738 57.391 58.100 0.049 0.000 1.167 256 Y CB 1.214 39.706 38.460 0.054 0.000 1.151 256 Y HN 0.016 nan 8.280 nan 0.000 0.470 257 L N 2.981 124.256 121.223 0.087 0.000 2.325 257 L HA 0.501 4.780 4.340 -0.102 0.000 0.278 257 L C -0.118 176.797 176.870 0.075 0.000 1.023 257 L CA -0.937 53.937 54.840 0.058 0.000 0.811 257 L CB 2.029 44.125 42.059 0.061 0.000 1.249 257 L HN 0.580 nan 8.230 nan 0.000 0.431 258 E N 3.458 123.707 120.200 0.082 0.000 2.115 258 E HA 0.485 4.774 4.350 -0.102 0.000 0.282 258 E C -1.233 175.403 176.600 0.061 0.000 0.987 258 E CA -0.412 56.026 56.400 0.063 0.000 0.797 258 E CB 0.965 30.695 29.700 0.049 0.000 1.086 258 E HN 0.494 nan 8.360 nan 0.000 0.397 259 M N 3.774 123.377 119.600 0.005 0.000 2.395 259 M HA 0.357 4.775 4.480 -0.102 0.000 0.307 259 M C -0.548 175.794 176.300 0.071 0.000 1.091 259 M CA -0.848 54.379 55.300 -0.122 0.000 0.919 259 M CB 2.315 34.655 32.600 -0.434 0.000 1.662 259 M HN 0.273 nan 8.290 nan 0.000 0.440 260 K N 3.062 123.536 120.400 0.122 0.000 2.258 260 K HA 0.312 4.571 4.320 -0.102 0.000 0.264 260 K C -2.275 174.484 176.600 0.265 0.000 1.007 260 K CA -1.336 55.062 56.287 0.185 0.000 0.941 260 K CB 0.071 32.654 32.500 0.140 0.000 0.966 260 K HN 0.305 nan 8.250 nan 0.000 0.480 261 P HA 0.026 nan 4.420 nan 0.000 0.268 261 P C 0.048 177.410 177.300 0.103 0.000 1.208 261 P CA 0.199 63.434 63.100 0.224 0.000 0.777 261 P CB 0.840 32.673 31.700 0.221 0.000 0.875 262 G N 0.020 108.846 108.800 0.045 0.000 2.340 262 G HA2 0.170 4.069 3.960 -0.102 0.000 0.282 262 G HA3 0.170 4.069 3.960 -0.102 0.000 0.282 262 G C -1.703 173.075 174.900 -0.204 0.000 1.312 262 G CA -0.646 44.386 45.100 -0.115 0.000 0.942 262 G HN 0.423 nan 8.290 nan 0.000 0.495 263 V N 0.659 120.338 119.914 -0.391 0.000 2.472 263 V HA 0.761 4.820 4.120 -0.102 0.000 0.290 263 V C -0.680 175.001 176.094 -0.688 0.000 1.037 263 V CA -0.330 61.742 62.300 -0.379 0.000 0.908 263 V CB 0.918 32.590 31.823 -0.252 0.000 0.985 263 V HN 0.656 nan 8.190 nan 0.000 0.454 264 Y N 2.018 121.945 120.300 -0.623 0.000 2.605 264 Y HA 0.543 5.029 4.550 -0.106 0.000 0.343 264 Y C 0.071 175.573 175.900 -0.663 0.000 1.036 264 Y CA -1.065 56.617 58.100 -0.697 0.000 1.065 264 Y CB 1.973 39.757 38.460 -1.127 0.000 1.288 264 Y HN 0.523 nan 8.280 nan 0.000 0.481 265 N N 0.488 119.111 118.700 -0.128 0.000 2.370 265 N HA 0.711 5.390 4.740 -0.102 0.000 0.303 265 N C -1.296 174.362 175.510 0.248 0.000 1.103 265 N CA -0.709 52.350 53.050 0.015 0.000 0.848 265 N CB 1.804 40.316 38.487 0.042 0.000 1.235 265 N HN 0.708 nan 8.380 nan 0.000 0.496 266 A N 0.876 123.893 122.820 0.329 0.000 2.304 266 A HA 0.732 4.991 4.320 -0.102 0.000 0.323 266 A C -0.556 177.062 177.584 0.056 0.000 1.195 266 A CA -0.315 51.936 52.037 0.357 0.000 0.826 266 A CB 0.332 19.570 19.000 0.395 0.000 1.184 266 A HN 0.535 nan 8.150 nan 0.000 0.496 267 T N 1.293 115.750 114.554 -0.162 0.000 2.893 267 T HA 0.541 4.830 4.350 -0.102 0.000 0.293 267 T C -0.091 174.315 174.700 -0.490 0.000 1.027 267 T CA -0.337 61.497 62.100 -0.443 0.000 0.988 267 T CB 1.650 70.068 68.868 -0.751 0.000 1.043 267 T HN 0.705 nan 8.240 nan 0.000 0.461 268 T N 0.680 115.071 114.554 -0.272 0.000 2.928 268 T HA 0.523 4.812 4.350 -0.102 0.000 0.284 268 T C 0.286 174.928 174.700 -0.097 0.000 1.008 268 T CA -0.633 61.441 62.100 -0.043 0.000 1.057 268 T CB 0.291 69.220 68.868 0.102 0.000 1.018 268 T HN 0.472 nan 8.240 nan 0.000 0.493 269 F N 1.599 121.657 119.950 0.179 0.000 2.743 269 F HA 0.346 4.778 4.527 -0.160 0.000 0.297 269 F C 2.004 177.893 175.800 0.148 0.000 1.131 269 F CA 0.611 58.742 58.000 0.217 0.000 1.426 269 F CB 0.628 39.841 39.000 0.356 0.000 1.116 269 F HN 0.812 nan 8.300 nan 0.000 0.583 270 G N -0.841 108.112 108.800 0.256 0.000 4.040 270 G HA2 -0.119 3.780 3.960 -0.102 0.000 0.192 270 G HA3 -0.119 3.780 3.960 -0.102 0.000 0.192 270 G C 0.963 175.902 174.900 0.065 0.000 0.963 270 G CA -0.062 45.111 45.100 0.122 0.000 0.886 270 G HN 0.049 nan 8.290 nan 0.000 0.333 271 K N -0.256 120.138 120.400 -0.010 0.000 2.399 271 K HA 0.559 4.818 4.320 -0.102 0.000 0.196 271 K C -0.467 175.775 176.600 -0.597 0.000 1.103 271 K CA 0.010 56.057 56.287 -0.400 0.000 0.986 271 K CB 0.240 32.177 32.500 -0.939 0.000 0.952 271 K HN 0.239 nan 8.250 nan 0.000 0.541 272 F N 0.146 120.102 119.950 0.010 0.000 2.576 272 F HA 0.546 5.012 4.527 -0.102 0.000 0.313 272 F C -0.825 174.984 175.800 0.015 0.000 1.078 272 F CA -1.113 56.795 58.000 -0.153 0.000 0.921 272 F CB 2.011 40.739 39.000 -0.454 0.000 1.232 272 F HN -0.287 nan 8.300 nan 0.000 0.459 273 L N 4.158 125.342 121.223 -0.065 0.000 2.505 273 L HA 0.719 4.998 4.340 -0.102 0.000 0.259 273 L C -1.559 174.988 176.870 -0.539 0.000 0.952 273 L CA -0.717 53.970 54.840 -0.256 0.000 0.840 273 L CB 2.247 44.258 42.059 -0.079 0.000 1.358 273 L HN 0.679 nan 8.230 nan 0.000 0.409 274 I N 1.093 121.180 120.570 -0.805 0.000 2.603 274 I HA 0.684 4.792 4.170 -0.102 0.000 0.300 274 I C -1.509 174.533 176.117 -0.124 0.000 1.017 274 I CA -0.645 60.332 61.300 -0.539 0.000 1.098 274 I CB 2.005 39.558 38.000 -0.745 0.000 1.279 274 I HN 0.654 nan 8.210 nan 0.000 0.437 275 Y N 2.711 122.888 120.300 -0.207 0.000 2.492 275 Y HA 0.836 5.323 4.550 -0.105 0.000 0.346 275 Y C -3.098 172.571 175.900 -0.385 0.000 0.997 275 Y CA -2.996 54.914 58.100 -0.317 0.000 1.025 275 Y CB 1.384 39.706 38.460 -0.230 0.000 1.263 275 Y HN 0.380 nan 8.280 nan 0.000 0.454 276 P HA 0.149 nan 4.420 nan 0.000 0.278 276 P C 0.212 177.326 177.300 -0.309 0.000 1.238 276 P CA -0.225 62.603 63.100 -0.452 0.000 0.794 276 P CB 1.950 33.334 31.700 -0.527 0.000 0.955 277 T N -1.265 113.140 114.554 -0.248 0.000 3.003 277 T HA 0.296 4.585 4.350 -0.102 0.000 0.261 277 T C 0.382 175.000 174.700 -0.137 0.000 1.003 277 T CA 0.066 62.081 62.100 -0.141 0.000 0.917 277 T CB 0.140 68.924 68.868 -0.139 0.000 1.084 277 T HN 0.346 nan 8.240 nan 0.000 0.522 278 K N 0.960 121.254 120.400 -0.177 0.000 2.536 278 K HA 0.682 4.941 4.320 -0.102 0.000 0.269 278 K C -1.285 175.212 176.600 -0.172 0.000 0.965 278 K CA -0.777 55.406 56.287 -0.175 0.000 0.860 278 K CB 2.434 34.803 32.500 -0.220 0.000 1.423 278 K HN 0.222 nan 8.250 nan 0.000 0.438 279 S N -0.083 115.531 115.700 -0.144 0.000 2.607 279 S HA 0.488 4.897 4.470 -0.102 0.000 0.273 279 S C -1.617 172.914 174.600 -0.116 0.000 1.148 279 S CA -0.864 57.300 58.200 -0.058 0.000 0.833 279 S CB 0.585 63.838 63.200 0.088 0.000 1.130 279 S HN 0.495 nan 8.310 nan 0.000 0.470 280 Y N 0.811 121.158 120.300 0.077 0.000 2.404 280 Y HA 0.439 4.926 4.550 -0.105 0.000 0.344 280 Y C 0.879 176.795 175.900 0.027 0.000 0.970 280 Y CA -0.545 57.588 58.100 0.055 0.000 1.180 280 Y CB 0.915 39.393 38.460 0.030 0.000 1.138 280 Y HN 0.915 nan 8.280 nan 0.000 0.510 281 c N 7.299 125.976 118.600 0.128 0.000 2.482 281 c HA 0.639 5.148 4.570 -0.102 0.000 0.378 281 c C -0.323 173.748 174.090 -0.031 0.000 1.284 281 c CA -0.688 55.602 56.329 -0.065 0.000 1.826 281 c CB -1.601 40.906 42.510 -0.005 0.000 2.473 281 c HN 0.841 nan 8.230 nan 0.000 0.562 282 M N 5.774 125.306 119.600 -0.115 0.000 2.530 282 M HA 0.411 4.830 4.480 -0.102 0.000 0.307 282 M C -0.619 175.647 176.300 -0.057 0.000 1.161 282 M CA -0.475 54.801 55.300 -0.041 0.000 0.903 282 M CB 2.100 34.686 32.600 -0.025 0.000 1.711 282 M HN 0.803 nan 8.290 nan 0.000 0.451 283 D N 0.570 120.963 120.400 -0.011 0.000 2.539 283 D HA 0.513 5.092 4.640 -0.102 0.000 0.276 283 D C -0.776 175.527 176.300 0.004 0.000 1.206 283 D CA -0.365 53.631 54.000 -0.006 0.000 1.081 283 D CB 0.640 41.446 40.800 0.010 0.000 1.142 283 D HN 0.441 nan 8.370 nan 0.000 0.595 284 T N -0.185 114.376 114.554 0.013 0.000 2.848 284 T HA 0.504 4.793 4.350 -0.102 0.000 0.285 284 T C -0.236 174.482 174.700 0.030 0.000 0.995 284 T CA -0.782 61.329 62.100 0.018 0.000 0.970 284 T CB 0.897 69.775 68.868 0.016 0.000 0.976 284 T HN 0.479 nan 8.240 nan 0.000 0.441 285 M N 2.007 121.629 119.600 0.037 0.000 2.472 285 M HA 0.626 5.045 4.480 -0.102 0.000 0.331 285 M C 0.206 176.543 176.300 0.060 0.000 1.170 285 M CA -0.808 54.523 55.300 0.052 0.000 1.009 285 M CB 1.222 33.861 32.600 0.064 0.000 1.672 285 M HN 0.108 nan 8.290 nan 0.000 0.453 286 N N 0.425 119.173 118.700 0.080 0.000 2.457 286 N HA 0.018 4.697 4.740 -0.102 0.000 0.180 286 N C -0.914 174.680 175.510 0.141 0.000 1.050 286 N CA 0.773 53.877 53.050 0.089 0.000 0.906 286 N CB 0.041 38.577 38.487 0.081 0.000 0.968 286 N HN 0.721 nan 8.380 nan 0.000 0.445 287 Y N 1.271 121.576 120.300 0.007 0.000 2.369 287 Y HA 0.207 4.697 4.550 -0.101 0.000 0.337 287 Y C -0.192 175.703 175.900 -0.009 0.000 0.961 287 Y CA -0.709 57.392 58.100 0.002 0.000 1.186 287 Y CB 0.711 39.171 38.460 0.000 0.000 1.139 287 Y HN -0.214 nan 8.280 nan 0.000 0.494 288 T N 6.035 120.396 114.554 -0.322 0.000 2.853 288 T HA 0.271 4.560 4.350 -0.102 0.000 0.298 288 T C -0.539 173.898 174.700 -0.438 0.000 0.978 288 T CA -0.115 61.818 62.100 -0.278 0.000 1.152 288 T CB 0.279 69.035 68.868 -0.187 0.000 0.914 288 T HN 0.390 nan 8.240 nan 0.000 0.539 289 V N 7.409 127.166 119.914 -0.262 0.000 2.444 289 V HA 0.336 4.395 4.120 -0.102 0.000 0.294 289 V C -2.207 173.795 176.094 -0.152 0.000 1.022 289 V CA -2.351 59.754 62.300 -0.325 0.000 0.850 289 V CB 1.589 33.182 31.823 -0.382 0.000 0.992 289 V HN 0.673 nan 8.190 nan 0.000 0.426 290 P HA 0.069 nan 4.420 nan 0.000 0.265 290 P C -0.096 177.280 177.300 0.126 0.000 1.193 290 P CA 0.307 63.449 63.100 0.071 0.000 0.765 290 P CB 0.496 32.271 31.700 0.126 0.000 0.823 291 V N 1.535 121.540 119.914 0.151 0.000 3.214 291 V HA 0.358 4.417 4.120 -0.102 0.000 0.306 291 V C -0.129 176.062 176.094 0.161 0.000 1.078 291 V CA -0.353 62.081 62.300 0.223 0.000 1.077 291 V CB 0.381 32.397 31.823 0.322 0.000 1.121 291 V HN 0.433 nan 8.190 nan 0.000 0.468 292 Q N 1.160 121.104 119.800 0.240 0.000 2.353 292 Q HA 0.808 5.087 4.340 -0.102 0.000 0.268 292 Q C -0.744 175.393 176.000 0.228 0.000 1.045 292 Q CA -0.540 55.380 55.803 0.195 0.000 0.811 292 Q CB 2.160 31.099 28.738 0.336 0.000 1.305 292 Q HN 1.219 nan 8.270 nan 0.000 0.447 293 A N 1.747 124.635 122.820 0.113 0.000 2.422 293 A HA 0.723 4.982 4.320 -0.102 0.000 0.302 293 A C -1.132 176.623 177.584 0.284 0.000 1.041 293 A CA -0.550 51.602 52.037 0.191 0.000 0.708 293 A CB 1.439 20.366 19.000 -0.122 0.000 1.257 293 A HN 0.451 nan 8.150 nan 0.000 0.414 294 V N 2.068 122.200 119.914 0.362 0.000 2.513 294 V HA 0.388 4.447 4.120 -0.102 0.000 0.299 294 V C 0.254 176.593 176.094 0.409 0.000 1.035 294 V CA -0.707 61.766 62.300 0.288 0.000 0.889 294 V CB 1.658 33.579 31.823 0.163 0.000 0.988 294 V HN 1.021 nan 8.190 nan 0.000 0.440 295 Q N 2.750 122.717 119.800 0.279 0.000 2.247 295 Q HA 0.048 4.326 4.340 -0.102 0.000 0.288 295 Q C -0.011 176.217 176.000 0.380 0.000 1.079 295 Q CA 0.894 56.909 55.803 0.354 0.000 0.932 295 Q CB 0.701 29.578 28.738 0.232 0.000 1.133 295 Q HN 0.832 nan 8.270 nan 0.000 0.377 296 S N 5.983 121.819 115.700 0.226 0.000 2.532 296 S HA 0.649 5.058 4.470 -0.102 0.000 0.318 296 S C -0.589 173.946 174.600 -0.108 0.000 1.083 296 S CA -0.758 57.448 58.200 0.010 0.000 1.131 296 S CB -0.635 62.474 63.200 -0.152 0.000 0.973 296 S HN 0.588 nan 8.310 nan 0.000 0.468 297 I N 0.614 121.125 120.570 -0.099 0.000 3.264 297 I HA 0.778 4.886 4.170 -0.102 0.000 0.315 297 I C -0.987 174.937 176.117 -0.322 0.000 1.154 297 I CA -1.648 59.549 61.300 -0.172 0.000 0.962 297 I CB 1.343 39.375 38.000 0.053 0.000 1.265 297 I HN 0.503 nan 8.210 nan 0.000 0.463 298 W N 1.163 122.367 121.300 -0.160 0.000 2.390 298 W HA 0.580 5.179 4.660 -0.102 0.000 0.362 298 W C 0.792 177.203 176.519 -0.179 0.000 1.206 298 W CA -0.716 56.449 57.345 -0.299 0.000 1.355 298 W CB 1.385 30.700 29.460 -0.242 0.000 1.278 298 W HN 0.680 nan 8.180 nan 0.000 0.653 299 S N -0.215 115.553 115.700 0.113 0.000 2.580 299 S HA -0.038 4.371 4.470 -0.102 0.000 0.261 299 S C 0.671 175.338 174.600 0.112 0.000 1.366 299 S CA -0.121 58.163 58.200 0.141 0.000 0.996 299 S CB 0.755 64.010 63.200 0.091 0.000 0.902 299 S HN 0.647 nan 8.310 nan 0.000 0.566 300 E N 0.957 121.218 120.200 0.102 0.000 2.338 300 E HA -0.137 4.152 4.350 -0.102 0.000 0.197 300 E C 0.927 177.556 176.600 0.049 0.000 1.007 300 E CA 1.006 57.455 56.400 0.082 0.000 0.849 300 E CB -0.370 29.374 29.700 0.074 0.000 0.774 300 E HN 0.856 nan 8.360 nan 0.000 0.506 301 N N 0.530 119.238 118.700 0.014 0.000 2.370 301 N HA -0.016 4.663 4.740 -0.102 0.000 0.198 301 N C -0.064 175.418 175.510 -0.047 0.000 1.156 301 N CA 0.171 53.213 53.050 -0.013 0.000 0.839 301 N CB 0.261 38.731 38.487 -0.028 0.000 0.989 301 N HN -0.065 nan 8.380 nan 0.000 0.468 302 R N -0.404 120.066 120.500 -0.051 0.000 2.854 302 R HA 0.319 4.597 4.340 -0.102 0.000 0.271 302 R C -0.811 175.555 176.300 0.109 0.000 0.994 302 R CA -0.805 55.254 56.100 -0.069 0.000 0.945 302 R CB 1.396 31.398 30.300 -0.497 0.000 1.194 302 R HN 0.188 nan 8.270 nan 0.000 0.476 303 Q N 1.002 120.920 119.800 0.197 0.000 2.323 303 Q HA 0.243 4.522 4.340 -0.102 0.000 0.257 303 Q C -0.500 175.681 176.000 0.303 0.000 1.022 303 Q CA -0.019 55.915 55.803 0.218 0.000 0.919 303 Q CB 1.367 30.223 28.738 0.197 0.000 1.220 303 Q HN 0.393 nan 8.270 nan 0.000 0.427 304 S N 1.794 117.639 115.700 0.241 0.000 2.738 304 S HA 0.452 4.861 4.470 -0.102 0.000 0.284 304 S C -0.403 174.287 174.600 0.150 0.000 1.146 304 S CA -0.814 57.502 58.200 0.194 0.000 0.997 304 S CB 0.784 64.066 63.200 0.137 0.000 1.081 304 S HN 0.733 nan 8.310 nan 0.000 0.553 305 D N -1.360 119.108 120.400 0.113 0.000 2.559 305 D HA 0.374 4.953 4.640 -0.102 0.000 0.250 305 D C -1.134 175.207 176.300 0.070 0.000 1.135 305 D CA -0.603 53.457 54.000 0.099 0.000 0.955 305 D CB 0.554 41.422 40.800 0.114 0.000 1.442 305 D HN 0.253 nan 8.370 nan 0.000 0.471 306 D N -0.869 119.563 120.400 0.054 0.000 2.722 306 D HA 0.359 4.938 4.640 -0.102 0.000 0.239 306 D C 1.227 177.510 176.300 -0.027 0.000 1.249 306 D CA -0.153 53.866 54.000 0.032 0.000 0.830 306 D CB 0.033 40.855 40.800 0.037 0.000 1.025 306 D HN 0.464 nan 8.370 nan 0.000 0.486 307 A N 0.354 123.159 122.820 -0.025 0.000 1.933 307 A HA -0.153 4.106 4.320 -0.102 0.000 0.218 307 A C 1.973 179.487 177.584 -0.118 0.000 1.175 307 A CA 0.809 52.811 52.037 -0.058 0.000 0.628 307 A CB -0.321 18.651 19.000 -0.046 0.000 0.814 307 A HN 0.381 nan 8.150 nan 0.000 0.444 308 I N -0.021 120.465 120.570 -0.140 0.000 2.252 308 I HA -0.162 3.947 4.170 -0.102 0.000 0.245 308 I C 2.653 178.523 176.117 -0.412 0.000 1.102 308 I CA 1.485 62.694 61.300 -0.151 0.000 1.385 308 I CB -2.045 35.956 38.000 0.002 0.000 1.064 308 I HN 0.338 nan 8.210 nan 0.000 0.414 309 G N 0.070 108.504 108.800 -0.610 0.000 2.422 309 G HA2 -0.216 3.683 3.960 -0.102 0.000 0.218 309 G HA3 -0.216 3.683 3.960 -0.102 0.000 0.218 309 G C 1.588 176.138 174.900 -0.582 0.000 1.140 309 G CA 0.184 44.578 45.100 -1.177 0.000 0.775 309 G HN 0.430 nan 8.290 nan 0.000 0.545 310 Q N -0.066 119.561 119.800 -0.288 0.000 2.123 310 Q HA 0.089 4.368 4.340 -0.102 0.000 0.199 310 Q C 2.880 178.814 176.000 -0.111 0.000 0.966 310 Q CA 1.122 56.831 55.803 -0.158 0.000 0.845 310 Q CB -0.107 28.582 28.738 -0.082 0.000 0.907 310 Q HN 0.495 nan 8.270 nan 0.000 0.439 311 A N -0.104 122.666 122.820 -0.083 0.000 1.984 311 A HA -0.040 4.219 4.320 -0.102 0.000 0.214 311 A C 1.215 178.923 177.584 0.206 0.000 1.173 311 A CA 0.127 52.196 52.037 0.054 0.000 0.673 311 A CB -0.083 18.931 19.000 0.025 0.000 0.830 311 A HN 0.437 nan 8.150 nan 0.000 0.453 312 c N 2.853 121.475 118.600 0.036 0.000 2.210 312 c HA 0.493 5.002 4.570 -0.102 0.000 0.377 312 c C -0.373 173.541 174.090 -0.293 0.000 1.037 312 c CA -0.875 55.389 56.329 -0.109 0.000 1.405 312 c CB -1.882 40.473 42.510 -0.259 0.000 1.802 312 c HN 0.243 nan 8.230 nan 0.000 0.495 313 K N 2.960 123.081 120.400 -0.466 0.000 2.259 313 K HA 0.359 4.618 4.320 -0.102 0.000 0.249 313 K C -0.002 176.179 176.600 -0.698 0.000 0.942 313 K CA -0.138 55.863 56.287 -0.478 0.000 0.816 313 K CB 1.924 34.239 32.500 -0.307 0.000 1.155 313 K HN 0.579 nan 8.250 nan 0.000 0.428 314 S N 2.383 117.861 115.700 -0.370 0.000 2.560 314 S HA 0.124 4.533 4.470 -0.102 0.000 0.284 314 S C -1.438 173.006 174.600 -0.259 0.000 1.327 314 S CA -0.623 57.410 58.200 -0.279 0.000 1.055 314 S CB 0.242 63.361 63.200 -0.135 0.000 0.868 314 S HN 0.389 nan 8.310 nan 0.000 0.506 315 P HA 0.200 nan 4.420 nan 0.000 0.274 315 P C 0.093 177.365 177.300 -0.047 0.000 1.352 315 P CA 0.015 63.069 63.100 -0.076 0.000 0.947 315 P CB -0.204 31.505 31.700 0.014 0.000 1.437 316 Y N -2.063 118.231 120.300 -0.009 0.000 2.478 316 Y HA 0.477 4.967 4.550 -0.099 0.000 0.261 316 Y C 0.621 176.511 175.900 -0.016 0.000 1.127 316 Y CA -1.158 56.935 58.100 -0.012 0.000 1.288 316 Y CB -0.709 37.745 38.460 -0.011 0.000 1.084 316 Y HN -0.080 nan 8.280 nan 0.000 0.530 317 c N 1.404 119.824 118.600 -0.300 0.000 2.880 317 c HA 0.669 5.178 4.570 -0.102 0.000 0.320 317 c C -0.894 173.061 174.090 -0.225 0.000 1.176 317 c CA -1.280 54.919 56.329 -0.216 0.000 1.390 317 c CB 0.555 42.896 42.510 -0.281 0.000 1.846 317 c HN 0.336 nan 8.230 nan 0.000 0.478 318 I N 5.348 125.812 120.570 -0.177 0.000 2.354 318 I HA 0.312 4.421 4.170 -0.102 0.000 0.286 318 I C -0.600 175.275 176.117 -0.403 0.000 1.007 318 I CA -0.244 60.898 61.300 -0.264 0.000 1.167 318 I CB 0.861 38.717 38.000 -0.239 0.000 1.320 318 I HN 0.519 nan 8.210 nan 0.000 0.458 319 F N 7.891 127.546 119.950 -0.493 0.000 2.411 319 F HA 0.381 4.848 4.527 -0.100 0.000 0.355 319 F C -0.879 174.639 175.800 -0.470 0.000 1.117 319 F CA -0.718 57.044 58.000 -0.397 0.000 1.139 319 F CB 0.365 39.241 39.000 -0.207 0.000 1.120 319 F HN 0.225 nan 8.300 nan 0.000 0.493 320 Y N 5.216 125.207 120.300 -0.516 0.000 2.593 320 Y HA 0.259 4.748 4.550 -0.101 0.000 0.331 320 Y C 0.444 175.883 175.900 -0.768 0.000 0.986 320 Y CA -0.978 56.797 58.100 -0.541 0.000 1.262 320 Y CB -0.011 38.152 38.460 -0.495 0.000 1.098 320 Y HN 0.512 nan 8.280 nan 0.000 0.506 321 N N 2.617 120.914 118.700 -0.671 0.000 2.467 321 N HA 0.149 4.828 4.740 -0.102 0.000 0.262 321 N C -0.550 174.918 175.510 -0.071 0.000 1.234 321 N CA -0.387 52.334 53.050 -0.548 0.000 0.952 321 N CB 0.747 39.073 38.487 -0.269 0.000 1.158 321 N HN 0.460 nan 8.380 nan 0.000 0.463 322 K N 0.026 120.428 120.400 0.003 0.000 2.249 322 K HA 0.107 4.366 4.320 -0.102 0.000 0.280 322 K C 0.888 177.506 176.600 0.030 0.000 1.033 322 K CA -0.136 56.180 56.287 0.049 0.000 0.946 322 K CB 0.723 33.273 32.500 0.084 0.000 1.005 322 K HN 0.690 nan 8.250 nan 0.000 0.469 323 T N -0.415 114.137 114.554 -0.003 0.000 3.037 323 T HA 0.100 4.389 4.350 -0.102 0.000 0.251 323 T C 0.396 175.093 174.700 -0.005 0.000 1.079 323 T CA 0.214 62.300 62.100 -0.024 0.000 1.067 323 T CB 0.230 69.048 68.868 -0.083 0.000 0.948 323 T HN 0.345 nan 8.240 nan 0.000 0.496 324 K N 1.506 121.908 120.400 0.004 0.000 2.258 324 K HA 0.597 4.856 4.320 -0.102 0.000 0.236 324 K C -2.930 173.697 176.600 0.045 0.000 1.008 324 K CA -2.634 53.661 56.287 0.014 0.000 0.869 324 K CB 1.034 33.530 32.500 -0.007 0.000 1.171 324 K HN -0.039 nan 8.250 nan 0.000 0.447 325 P HA -0.060 nan 4.420 nan 0.000 0.272 325 P C -1.082 176.288 177.300 0.116 0.000 1.240 325 P CA -0.139 63.022 63.100 0.102 0.000 0.791 325 P CB 0.231 31.987 31.700 0.093 0.000 0.978 326 Y N 1.366 121.706 120.300 0.067 0.000 2.637 326 Y HA 0.238 4.727 4.550 -0.102 0.000 0.350 326 Y C -0.366 175.570 175.900 0.060 0.000 1.069 326 Y CA 0.437 58.580 58.100 0.072 0.000 1.397 326 Y CB -0.467 38.049 38.460 0.093 0.000 1.163 326 Y HN 0.093 nan 8.280 nan 0.000 0.527 327 L N 6.045 127.247 121.223 -0.035 0.000 2.376 327 L HA 0.607 4.886 4.340 -0.102 0.000 0.275 327 L C -0.382 176.462 176.870 -0.042 0.000 0.987 327 L CA -0.815 54.038 54.840 0.020 0.000 0.828 327 L CB 1.850 43.910 42.059 0.003 0.000 1.249 327 L HN 0.674 nan 8.230 nan 0.000 0.409 328 A N 4.162 127.014 122.820 0.055 0.000 3.204 328 A HA 0.493 4.752 4.320 -0.102 0.000 0.327 328 A C -1.742 175.873 177.584 0.050 0.000 0.998 328 A CA -0.971 51.096 52.037 0.050 0.000 0.891 328 A CB -0.089 19.008 19.000 0.163 0.000 1.061 328 A HN 0.519 nan 8.150 nan 0.000 0.478 329 P HA -0.084 nan 4.420 nan 0.000 0.223 329 P C 0.209 177.520 177.300 0.017 0.000 1.151 329 P CA 1.035 64.147 63.100 0.020 0.000 0.787 329 P CB 0.258 31.963 31.700 0.010 0.000 0.788 330 N N -0.216 118.493 118.700 0.016 0.000 2.273 330 N HA 0.156 4.835 4.740 -0.102 0.000 0.231 330 N C 0.938 176.464 175.510 0.027 0.000 1.134 330 N CA 0.147 53.206 53.050 0.015 0.000 0.856 330 N CB 0.685 39.177 38.487 0.009 0.000 1.068 330 N HN 0.139 nan 8.380 nan 0.000 0.510 331 G N -0.748 108.078 108.800 0.043 0.000 2.613 331 G HA2 0.526 4.425 3.960 -0.102 0.000 0.303 331 G HA3 0.526 4.425 3.960 -0.102 0.000 0.303 331 G C 0.810 175.736 174.900 0.043 0.000 1.312 331 G CA -0.109 45.035 45.100 0.072 0.000 1.036 331 G HN 0.079 nan 8.290 nan 0.000 0.513 332 A N -0.942 121.907 122.820 0.047 0.000 1.969 332 A HA 0.285 4.543 4.320 -0.102 0.000 0.218 332 A C 0.954 178.482 177.584 -0.093 0.000 1.169 332 A CA 2.171 54.155 52.037 -0.087 0.000 0.635 332 A CB -0.536 18.378 19.000 -0.143 0.000 0.810 332 A HN 0.876 nan 8.150 nan 0.000 0.445 333 D N -4.165 116.265 120.400 0.049 0.000 2.865 333 D HA 0.157 4.736 4.640 -0.102 0.000 0.343 333 D C 0.299 176.687 176.300 0.147 0.000 1.372 333 D CA -0.013 54.028 54.000 0.068 0.000 0.862 333 D CB -0.262 40.573 40.800 0.058 0.000 1.425 333 D HN 0.086 nan 8.370 nan 0.000 0.501 334 E N -0.683 119.586 120.200 0.115 0.000 2.482 334 E HA -0.065 4.224 4.350 -0.102 0.000 0.196 334 E C 0.063 176.773 176.600 0.183 0.000 1.047 334 E CA 0.463 56.942 56.400 0.132 0.000 0.869 334 E CB -0.297 29.445 29.700 0.070 0.000 0.836 334 E HN 0.297 nan 8.360 nan 0.000 0.520 335 N N 0.184 118.969 118.700 0.143 0.000 2.187 335 N HA 0.088 4.767 4.740 -0.102 0.000 0.212 335 N C -1.032 174.309 175.510 -0.282 0.000 1.152 335 N CA 0.124 53.117 53.050 -0.095 0.000 0.872 335 N CB 0.616 39.038 38.487 -0.109 0.000 1.025 335 N HN 0.235 nan 8.380 nan 0.000 0.514 336 H N -1.073 118.192 119.070 0.326 0.000 3.240 336 H HA 0.471 4.966 4.556 -0.102 0.000 0.326 336 H C 0.214 175.712 175.328 0.284 0.000 1.015 336 H CA -0.333 55.910 56.048 0.325 0.000 1.504 336 H CB 1.315 31.195 29.762 0.197 0.000 1.754 336 H HN 0.095 nan 8.280 nan 0.000 0.505 337 G N 2.757 111.774 108.800 0.361 0.000 2.330 337 G HA2 -0.185 3.714 3.960 -0.102 0.000 0.125 337 G HA3 -0.185 3.714 3.960 -0.102 0.000 0.125 337 G C -0.726 174.172 174.900 -0.003 0.000 1.060 337 G CA -0.685 44.511 45.100 0.160 0.000 0.743 337 G HN 0.661 nan 8.290 nan 0.000 0.480 338 D N 0.216 120.491 120.400 -0.208 0.000 2.417 338 D HA 0.370 4.949 4.640 -0.102 0.000 0.250 338 D C 1.595 177.749 176.300 -0.242 0.000 1.166 338 D CA -0.162 53.534 54.000 -0.508 0.000 0.881 338 D CB 0.813 40.938 40.800 -1.124 0.000 1.164 338 D HN 0.139 nan 8.370 nan 0.000 0.467 339 E N 2.964 123.058 120.200 -0.177 0.000 2.051 339 E HA -0.206 4.083 4.350 -0.102 0.000 0.192 339 E C 1.417 177.956 176.600 -0.102 0.000 0.991 339 E CA 0.858 57.196 56.400 -0.103 0.000 0.799 339 E CB -0.030 29.628 29.700 -0.070 0.000 0.748 339 E HN 0.749 nan 8.360 nan 0.000 0.449 340 E N 0.586 120.714 120.200 -0.121 0.000 2.017 340 E HA -0.148 4.141 4.350 -0.102 0.000 0.193 340 E C 2.214 178.756 176.600 -0.097 0.000 0.997 340 E CA 1.313 57.660 56.400 -0.089 0.000 0.804 340 E CB 0.145 29.800 29.700 -0.075 0.000 0.757 340 E HN -0.014 nan 8.360 nan 0.000 0.448 341 V N 1.231 121.061 119.914 -0.140 0.000 2.392 341 V HA -0.270 3.789 4.120 -0.102 0.000 0.249 341 V C 2.476 178.477 176.094 -0.154 0.000 1.059 341 V CA 1.992 64.188 62.300 -0.174 0.000 1.051 341 V CB -0.587 31.100 31.823 -0.227 0.000 0.658 341 V HN 0.273 nan 8.190 nan 0.000 0.455 342 R N -0.370 120.060 120.500 -0.116 0.000 2.096 342 R HA -0.286 3.993 4.340 -0.102 0.000 0.240 342 R C 2.454 178.727 176.300 -0.044 0.000 1.139 342 R CA 2.214 58.271 56.100 -0.071 0.000 0.952 342 R CB -0.401 29.869 30.300 -0.049 0.000 0.854 342 R HN 0.461 nan 8.270 nan 0.000 0.436 343 Q N 0.654 120.434 119.800 -0.034 0.000 2.050 343 Q HA -0.113 4.166 4.340 -0.102 0.000 0.202 343 Q C 1.997 178.037 176.000 0.067 0.000 0.980 343 Q CA 1.805 57.618 55.803 0.017 0.000 0.840 343 Q CB -0.137 28.598 28.738 -0.005 0.000 0.898 343 Q HN 0.287 nan 8.270 nan 0.000 0.424 344 M N -0.830 118.749 119.600 -0.034 0.000 2.073 344 M HA -0.217 4.202 4.480 -0.102 0.000 0.258 344 M C 1.809 178.073 176.300 -0.060 0.000 1.070 344 M CA 1.525 56.764 55.300 -0.101 0.000 1.103 344 M CB -0.365 32.105 32.600 -0.218 0.000 1.321 344 M HN 0.277 nan 8.290 nan 0.000 0.405 345 M N -0.042 119.501 119.600 -0.095 0.000 2.632 345 M HA -0.109 4.310 4.480 -0.102 0.000 0.256 345 M C 1.779 178.044 176.300 -0.058 0.000 1.080 345 M CA 1.026 56.275 55.300 -0.086 0.000 1.084 345 M CB -1.073 31.474 32.600 -0.089 0.000 1.439 345 M HN 0.313 nan 8.290 nan 0.000 0.509 346 Q N -0.125 119.652 119.800 -0.039 0.000 2.226 346 Q HA -0.065 4.214 4.340 -0.102 0.000 0.204 346 Q C 2.133 177.970 176.000 -0.273 0.000 0.975 346 Q CA 1.559 57.291 55.803 -0.119 0.000 0.866 346 Q CB -0.690 27.983 28.738 -0.108 0.000 0.915 346 Q HN 0.637 nan 8.270 nan 0.000 0.440 347 G N 0.771 109.384 108.800 -0.311 0.000 2.450 347 G HA2 -0.204 3.695 3.960 -0.102 0.000 0.220 347 G HA3 -0.204 3.695 3.960 -0.102 0.000 0.220 347 G C 1.413 176.142 174.900 -0.285 0.000 1.130 347 G CA 0.322 45.204 45.100 -0.364 0.000 0.760 347 G HN 0.305 nan 8.290 nan 0.000 0.557 348 L N -0.014 121.087 121.223 -0.203 0.000 2.551 348 L HA 0.170 4.449 4.340 -0.102 0.000 0.228 348 L C 2.461 179.315 176.870 -0.027 0.000 1.153 348 L CA -0.048 54.684 54.840 -0.180 0.000 0.851 348 L CB -0.105 41.852 42.059 -0.170 0.000 0.959 348 L HN 0.202 nan 8.230 nan 0.000 0.451 349 L N -0.549 120.641 121.223 -0.055 0.000 2.313 349 L HA -0.004 4.275 4.340 -0.102 0.000 0.214 349 L C 0.824 177.674 176.870 -0.033 0.000 1.119 349 L CA 0.069 54.913 54.840 0.007 0.000 0.809 349 L CB -0.125 41.918 42.059 -0.026 0.000 0.933 349 L HN 0.106 nan 8.230 nan 0.000 0.449 350 V N -2.960 116.854 119.914 -0.167 0.000 2.837 350 V HA 0.335 4.394 4.120 -0.102 0.000 0.310 350 V C -0.173 175.708 176.094 -0.354 0.000 1.059 350 V CA -1.118 61.064 62.300 -0.197 0.000 1.004 350 V CB 1.199 32.901 31.823 -0.201 0.000 1.045 350 V HN 0.075 nan 8.190 nan 0.000 0.465 351 N N 2.232 120.796 118.700 -0.226 0.000 2.482 351 N HA 0.319 4.998 4.740 -0.102 0.000 0.242 351 N C -0.094 175.285 175.510 -0.220 0.000 1.100 351 N CA 0.119 53.029 53.050 -0.233 0.000 0.946 351 N CB 0.948 39.407 38.487 -0.046 0.000 1.227 351 N HN 0.778 nan 8.380 nan 0.000 0.508 352 S N -0.025 115.489 115.700 -0.309 0.000 2.669 352 S HA 0.218 4.627 4.470 -0.102 0.000 0.270 352 S C 1.326 175.847 174.600 -0.132 0.000 1.225 352 S CA -0.618 57.453 58.200 -0.214 0.000 0.991 352 S CB 1.486 64.533 63.200 -0.255 0.000 0.987 352 S HN 0.569 nan 8.310 nan 0.000 0.552 353 S N -0.783 114.855 115.700 -0.103 0.000 2.526 353 S HA 0.187 4.596 4.470 -0.102 0.000 0.220 353 S C 0.109 174.666 174.600 -0.071 0.000 1.017 353 S CA -0.297 57.865 58.200 -0.063 0.000 0.930 353 S CB -0.035 63.135 63.200 -0.051 0.000 0.856 353 S HN 0.739 nan 8.310 nan 0.000 0.497 354 c N 1.205 119.734 118.600 -0.119 0.000 2.782 354 c HA 0.798 5.307 4.570 -0.102 0.000 0.328 354 c C -1.338 172.614 174.090 -0.230 0.000 1.145 354 c CA -0.349 55.887 56.329 -0.154 0.000 1.358 354 c CB 0.969 43.424 42.510 -0.091 0.000 1.841 354 c HN 0.206 nan 8.230 nan 0.000 0.477 355 V N 5.660 125.341 119.914 -0.388 0.000 2.531 355 V HA 0.880 4.939 4.120 -0.102 0.000 0.301 355 V C 0.038 175.973 176.094 -0.265 0.000 1.034 355 V CA 0.152 62.221 62.300 -0.386 0.000 0.865 355 V CB 1.894 33.332 31.823 -0.642 0.000 0.995 355 V HN 1.172 nan 8.190 nan 0.000 0.424 356 S N 4.762 120.426 115.700 -0.061 0.000 2.656 356 S HA 0.634 5.043 4.470 -0.102 0.000 0.273 356 S C -2.737 171.936 174.600 0.122 0.000 1.168 356 S CA -1.253 56.958 58.200 0.018 0.000 0.817 356 S CB 2.206 65.416 63.200 0.016 0.000 1.146 356 S HN 0.342 nan 8.310 nan 0.000 0.475 357 P HA 0.094 nan 4.420 nan 0.000 0.226 357 P C 0.820 178.276 177.300 0.260 0.000 1.153 357 P CA 0.933 64.085 63.100 0.087 0.000 0.777 357 P CB 0.015 31.751 31.700 0.059 0.000 0.794 358 Q N -0.892 119.043 119.800 0.224 0.000 2.432 358 Q HA 0.304 4.582 4.340 -0.102 0.000 0.205 358 Q C 1.216 177.352 176.000 0.226 0.000 0.945 358 Q CA 0.823 56.772 55.803 0.243 0.000 0.924 358 Q CB -0.259 28.566 28.738 0.145 0.000 1.016 358 Q HN 0.213 nan 8.270 nan 0.000 0.503 359 G N -0.572 108.320 108.800 0.153 0.000 2.306 359 G HA2 -0.041 3.858 3.960 -0.102 0.000 0.262 359 G HA3 -0.041 3.858 3.960 -0.102 0.000 0.262 359 G C -0.879 174.000 174.900 -0.036 0.000 1.263 359 G CA -0.473 44.614 45.100 -0.022 0.000 1.088 359 G HN 0.389 nan 8.290 nan 0.000 0.489 360 S N -1.108 114.547 115.700 -0.075 0.000 2.593 360 S HA 0.910 5.319 4.470 -0.102 0.000 0.297 360 S C 0.027 174.591 174.600 -0.060 0.000 1.112 360 S CA 0.695 58.834 58.200 -0.100 0.000 1.043 360 S CB 1.952 65.052 63.200 -0.166 0.000 1.054 360 S HN 2.327 nan 8.310 nan 0.000 0.516 361 T N -1.258 113.248 114.554 -0.080 0.000 2.900 361 T HA 0.740 5.029 4.350 -0.102 0.000 0.303 361 T C -3.232 171.418 174.700 -0.084 0.000 1.142 361 T CA -1.872 60.191 62.100 -0.060 0.000 1.007 361 T CB 1.641 70.490 68.868 -0.033 0.000 1.156 361 T HN 0.494 nan 8.240 nan 0.000 0.490 362 P HA 0.337 nan 4.420 nan 0.000 0.289 362 P C -0.274 176.990 177.300 -0.060 0.000 1.299 362 P CA -0.782 62.274 63.100 -0.074 0.000 0.766 362 P CB 0.484 32.144 31.700 -0.067 0.000 1.226 363 L N -0.115 121.073 121.223 -0.057 0.000 2.513 363 L HA 0.401 4.680 4.340 -0.102 0.000 0.272 363 L C -0.101 176.732 176.870 -0.062 0.000 1.187 363 L CA 0.714 55.520 54.840 -0.056 0.000 0.895 363 L CB -1.050 40.978 42.059 -0.052 0.000 1.147 363 L HN 0.604 nan 8.230 nan 0.000 0.483 364 A N 4.144 126.919 122.820 -0.074 0.000 2.608 364 A HA 0.490 4.749 4.320 -0.102 0.000 0.292 364 A C -0.239 177.252 177.584 -0.155 0.000 1.066 364 A CA -0.586 51.395 52.037 -0.093 0.000 0.676 364 A CB 0.709 19.678 19.000 -0.052 0.000 1.277 364 A HN 0.612 nan 8.150 nan 0.000 0.413 365 L N 0.045 121.107 121.223 -0.268 0.000 2.068 365 L HA 0.251 4.530 4.340 -0.102 0.000 0.204 365 L C 0.084 176.627 176.870 -0.546 0.000 1.076 365 L CA 1.891 56.402 54.840 -0.548 0.000 0.753 365 L CB -0.509 41.019 42.059 -0.885 0.000 0.910 365 L HN 0.670 nan 8.230 nan 0.000 0.439 366 Y N -1.959 118.325 120.300 -0.027 0.000 2.485 366 Y HA 0.494 4.983 4.550 -0.102 0.000 0.345 366 Y C 0.182 176.125 175.900 0.072 0.000 0.998 366 Y CA -0.891 57.231 58.100 0.037 0.000 1.059 366 Y CB 1.810 40.298 38.460 0.046 0.000 1.234 366 Y HN -0.243 nan 8.280 nan 0.000 0.461 367 S N 0.228 116.126 115.700 0.331 0.000 2.537 367 S HA 0.241 4.650 4.470 -0.102 0.000 0.301 367 S C 0.767 175.602 174.600 0.391 0.000 1.092 367 S CA -0.264 58.096 58.200 0.267 0.000 1.048 367 S CB 1.080 64.411 63.200 0.217 0.000 1.053 367 S HN 0.789 nan 8.310 nan 0.000 0.501 368 S N 2.301 118.169 115.700 0.280 0.000 2.489 368 S HA 0.100 4.509 4.470 -0.102 0.000 0.228 368 S C 0.344 175.234 174.600 0.484 0.000 0.995 368 S CA 0.328 58.723 58.200 0.325 0.000 0.934 368 S CB -0.590 62.687 63.200 0.128 0.000 0.771 368 S HN 0.857 nan 8.310 nan 0.000 0.522 369 E N -0.503 119.886 120.200 0.316 0.000 2.429 369 E HA 0.592 4.881 4.350 -0.102 0.000 0.276 369 E C -1.026 175.460 176.600 -0.190 0.000 0.953 369 E CA -1.262 55.150 56.400 0.019 0.000 0.787 369 E CB 0.704 30.398 29.700 -0.010 0.000 1.307 369 E HN 0.070 nan 8.360 nan 0.000 0.458 370 M N 1.903 121.122 119.600 -0.636 0.000 2.248 370 M HA 0.170 4.589 4.480 -0.102 0.000 0.345 370 M C -0.989 175.004 176.300 -0.511 0.000 1.243 370 M CA 0.052 54.982 55.300 -0.617 0.000 1.090 370 M CB 0.414 32.512 32.600 -0.837 0.000 1.683 370 M HN 0.442 nan 8.290 nan 0.000 0.450 371 I N 6.133 126.453 120.570 -0.418 0.000 2.336 371 I HA 0.235 4.344 4.170 -0.102 0.000 0.292 371 I C -0.654 175.227 176.117 -0.393 0.000 0.991 371 I CA -0.446 60.696 61.300 -0.264 0.000 1.227 371 I CB 0.161 38.108 38.000 -0.089 0.000 1.366 371 I HN 0.637 nan 8.210 nan 0.000 0.466 372 Y N 5.306 125.609 120.300 0.005 0.000 2.618 372 Y HA 0.566 5.055 4.550 -0.102 0.000 0.326 372 Y C 0.727 176.633 175.900 0.009 0.000 1.168 372 Y CA -0.872 57.229 58.100 0.003 0.000 1.269 372 Y CB 1.155 39.610 38.460 -0.009 0.000 1.388 372 Y HN 0.464 nan 8.280 nan 0.000 0.528 373 I N 0.512 121.204 120.570 0.204 0.000 2.566 373 I HA 0.584 4.693 4.170 -0.102 0.000 0.303 373 I C -2.611 173.550 176.117 0.074 0.000 0.983 373 I CA -2.361 59.006 61.300 0.112 0.000 1.235 373 I CB 1.319 39.373 38.000 0.090 0.000 1.386 373 I HN 0.269 nan 8.210 nan 0.000 0.494 374 P HA 0.300 nan 4.420 nan 0.000 0.280 374 P C -1.618 175.729 177.300 0.077 0.000 1.244 374 P CA -0.146 62.987 63.100 0.055 0.000 0.784 374 P CB 0.667 32.383 31.700 0.027 0.000 0.913 375 N N 1.127 119.890 118.700 0.106 0.000 2.774 375 N HA 0.684 5.363 4.740 -0.102 0.000 0.264 375 N C -1.423 174.203 175.510 0.193 0.000 1.415 375 N CA -0.878 52.217 53.050 0.075 0.000 0.815 375 N CB 1.315 39.814 38.487 0.020 0.000 1.514 375 N HN 0.483 nan 8.380 nan 0.000 0.523 376 Y N -4.003 116.338 120.300 0.070 0.000 2.689 376 Y HA 0.799 5.288 4.550 -0.102 0.000 0.333 376 Y C 0.382 176.333 175.900 0.085 0.000 1.208 376 Y CA -0.523 57.633 58.100 0.095 0.000 1.055 376 Y CB 0.670 39.203 38.460 0.121 0.000 1.304 376 Y HN 1.178 nan 8.280 nan 0.000 0.455 377 G N 0.565 109.542 108.800 0.294 0.000 2.464 377 G HA2 0.111 4.010 3.960 -0.102 0.000 0.216 377 G HA3 0.111 4.010 3.960 -0.102 0.000 0.216 377 G C -1.024 173.927 174.900 0.085 0.000 1.186 377 G CA -0.384 44.810 45.100 0.156 0.000 1.010 377 G HN 1.408 nan 8.290 nan 0.000 0.585 378 S N -0.649 115.069 115.700 0.030 0.000 2.669 378 S HA 0.569 4.978 4.470 -0.102 0.000 0.315 378 S C -0.138 174.456 174.600 -0.010 0.000 1.106 378 S CA -0.011 58.197 58.200 0.014 0.000 1.107 378 S CB -0.053 63.148 63.200 0.002 0.000 0.990 378 S HN 1.105 nan 8.310 nan 0.000 0.471 379 c N 7.105 125.705 118.600 -0.001 0.000 2.319 379 c HA 0.629 5.138 4.570 -0.102 0.000 0.335 379 c C -1.914 172.177 174.090 0.002 0.000 1.274 379 c CA -1.332 54.993 56.329 -0.007 0.000 1.806 379 c CB 0.603 43.112 42.510 -0.002 0.000 2.329 379 c HN 0.690 nan 8.230 nan 0.000 0.524 380 P HA 0.149 nan 4.420 nan 0.000 0.272 380 P C -0.925 176.428 177.300 0.088 0.000 1.223 380 P CA 0.135 63.245 63.100 0.016 0.000 0.784 380 P CB 0.518 32.233 31.700 0.025 0.000 0.923 381 Q N 0.574 120.460 119.800 0.143 0.000 2.222 381 Q HA 0.244 4.523 4.340 -0.102 0.000 0.252 381 Q C -0.421 175.822 176.000 0.406 0.000 0.926 381 Q CA -0.744 55.221 55.803 0.271 0.000 0.899 381 Q CB 1.110 30.076 28.738 0.380 0.000 1.250 381 Q HN 0.487 nan 8.270 nan 0.000 0.441 382 Y N 2.415 122.834 120.300 0.198 0.000 2.650 382 Y HA -0.182 4.307 4.550 -0.101 0.000 0.331 382 Y C 0.900 176.925 175.900 0.208 0.000 1.165 382 Y CA -0.416 57.779 58.100 0.159 0.000 1.473 382 Y CB 0.373 38.840 38.460 0.012 0.000 1.224 382 Y HN 0.777 nan 8.280 nan 0.000 0.533 383 Y N 3.786 123.994 120.300 -0.154 0.000 2.207 383 Y HA -0.239 4.249 4.550 -0.102 0.000 0.287 383 Y C 1.874 177.515 175.900 -0.432 0.000 1.156 383 Y CA 1.794 59.713 58.100 -0.301 0.000 1.182 383 Y CB -0.376 37.897 38.460 -0.312 0.000 0.979 383 Y HN 0.527 nan 8.280 nan 0.000 0.521 384 K N 0.870 120.299 120.400 -1.618 0.000 2.280 384 K HA -0.097 4.162 4.320 -0.102 0.000 0.202 384 K C 1.773 178.019 176.600 -0.591 0.000 1.047 384 K CA 1.276 56.842 56.287 -1.203 0.000 0.942 384 K CB -0.286 31.429 32.500 -1.308 0.000 0.739 384 K HN 0.521 nan 8.250 nan 0.000 0.457 385 L N -0.172 120.770 121.223 -0.468 0.000 2.291 385 L HA -0.033 4.246 4.340 -0.102 0.000 0.214 385 L C 0.776 177.345 176.870 -0.502 0.000 1.120 385 L CA 0.582 55.194 54.840 -0.380 0.000 0.799 385 L CB -0.177 41.678 42.059 -0.340 0.000 0.925 385 L HN -0.025 nan 8.230 nan 0.000 0.446 386 F N 0.000 119.845 119.950 -0.175 0.000 2.286 386 F HA 0.000 4.466 4.527 -0.102 0.000 0.279 386 F CA 0.000 57.928 58.000 -0.120 0.000 1.383 386 F CB 0.000 38.974 39.000 -0.043 0.000 1.145 386 F HN 0.000 nan 8.300 nan 0.000 0.574