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 1mf2_1_H DATA FIRST_RESID 1 DATA SEQUENCE DVQLVESGGG LVQPGGSRKL ScAASGFTFM RFGMHWVRQA PEKGLEWVAY DATA SEQUENCE ISGSSTIYYA DTVKGRFTIS RDNPKNTLFL QLRSEDTALY YcARSGGIEM DATA SEQUENCE DYWGQGTSVT VSSAKTTPPS VYPLAPGNSM VTLGcLVKGY FPEPVTVTWN DATA SEQUENCE SGSLSSGVHT FPAVLQSDLY TLSSSVTVPS SPRPSETVTc NVAHPASSTK DATA SEQUENCE VDKKIVPRD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.228 176.300 -0.121 0.000 2.045 1 D CA 0.000 53.953 54.000 -0.079 0.000 0.868 1 D CB 0.000 40.772 40.800 -0.047 0.000 0.688 2 V N 2.913 122.630 119.914 -0.329 0.000 2.617 2 V HA 0.201 4.309 4.120 -0.020 0.000 0.304 2 V C 0.260 176.223 176.094 -0.218 0.000 1.040 2 V CA 0.657 62.688 62.300 -0.447 0.000 1.149 2 V CB 0.917 31.897 31.823 -1.404 0.000 0.914 2 V HN 0.464 nan 8.190 nan 0.000 0.487 3 Q N 4.846 124.642 119.800 -0.007 0.000 2.268 3 Q HA 0.536 4.864 4.340 -0.020 0.000 0.266 3 Q C -1.988 174.060 176.000 0.080 0.000 1.006 3 Q CA -0.618 55.200 55.803 0.024 0.000 0.824 3 Q CB 2.106 30.849 28.738 0.009 0.000 1.306 3 Q HN 0.720 nan 8.270 nan 0.000 0.424 4 L N 3.265 124.527 121.223 0.064 0.000 2.381 4 L HA 0.647 4.975 4.340 -0.020 0.000 0.274 4 L C -0.864 176.034 176.870 0.047 0.000 0.988 4 L CA -0.908 53.965 54.840 0.054 0.000 0.824 4 L CB 2.244 44.341 42.059 0.064 0.000 1.263 4 L HN 0.312 nan 8.230 nan 0.000 0.410 5 V N 2.553 122.475 119.914 0.014 0.000 2.447 5 V HA 0.305 4.413 4.120 -0.020 0.000 0.292 5 V C -0.365 175.755 176.094 0.043 0.000 1.021 5 V CA -0.686 61.635 62.300 0.035 0.000 0.850 5 V CB 1.825 33.658 31.823 0.016 0.000 1.005 5 V HN 0.688 nan 8.190 nan 0.000 0.426 6 E N 2.742 123.000 120.200 0.098 0.000 2.318 6 E HA 0.787 5.124 4.350 -0.020 0.000 0.265 6 E C 0.060 176.735 176.600 0.125 0.000 1.069 6 E CA -0.244 56.252 56.400 0.160 0.000 0.893 6 E CB 1.543 31.403 29.700 0.266 0.000 1.076 6 E HN 0.846 nan 8.360 nan 0.000 0.414 7 S N -0.786 114.995 115.700 0.135 0.000 2.636 7 S HA 0.673 5.130 4.470 -0.020 0.000 0.266 7 S C 0.499 175.136 174.600 0.061 0.000 1.147 7 S CA -0.378 57.868 58.200 0.077 0.000 0.815 7 S CB 1.230 64.460 63.200 0.050 0.000 1.119 7 S HN 1.026 nan 8.310 nan 0.000 0.470 8 G N -0.304 108.509 108.800 0.022 0.000 2.259 8 G HA2 0.068 4.016 3.960 -0.020 0.000 0.217 8 G HA3 0.068 4.016 3.960 -0.020 0.000 0.217 8 G C 0.938 175.812 174.900 -0.044 0.000 1.001 8 G CA 0.230 45.322 45.100 -0.013 0.000 0.627 8 G HN 1.770 nan 8.290 nan 0.000 0.501 9 G N -0.028 108.756 108.800 -0.027 0.000 2.785 9 G HA2 0.625 4.572 3.960 -0.020 0.000 0.256 9 G HA3 0.625 4.572 3.960 -0.020 0.000 0.256 9 G C 0.796 175.677 174.900 -0.032 0.000 1.248 9 G CA 1.490 46.572 45.100 -0.030 0.000 0.914 9 G HN 1.937 nan 8.290 nan 0.000 0.580 10 G N -1.754 107.030 108.800 -0.026 0.000 2.352 10 G HA2 0.457 4.405 3.960 -0.020 0.000 0.283 10 G HA3 0.457 4.405 3.960 -0.020 0.000 0.283 10 G C -1.678 173.213 174.900 -0.015 0.000 1.308 10 G CA -0.252 44.831 45.100 -0.028 0.000 0.892 10 G HN 1.383 nan 8.290 nan 0.000 0.504 11 L N 0.785 122.005 121.223 -0.006 0.000 2.282 11 L HA 0.800 5.128 4.340 -0.020 0.000 0.288 11 L C -0.148 176.742 176.870 0.034 0.000 1.033 11 L CA -0.674 54.183 54.840 0.027 0.000 0.807 11 L CB 1.438 43.525 42.059 0.047 0.000 1.209 11 L HN 0.807 nan 8.230 nan 0.000 0.423 12 V N 2.985 122.925 119.914 0.043 0.000 2.735 12 V HA 0.543 4.651 4.120 -0.020 0.000 0.310 12 V C -0.337 175.789 176.094 0.053 0.000 1.061 12 V CA -0.983 61.335 62.300 0.029 0.000 0.913 12 V CB 1.523 33.342 31.823 -0.006 0.000 1.005 12 V HN 0.692 nan 8.190 nan 0.000 0.428 13 Q N 2.066 121.891 119.800 0.042 0.000 2.373 13 Q HA 0.323 4.651 4.340 -0.020 0.000 0.255 13 Q C -2.505 173.519 176.000 0.039 0.000 0.980 13 Q CA -1.756 54.074 55.803 0.044 0.000 0.882 13 Q CB 0.863 29.620 28.738 0.031 0.000 1.249 13 Q HN 0.471 nan 8.270 nan 0.000 0.438 14 P HA 0.021 nan 4.420 nan 0.000 0.263 14 P C 0.499 177.817 177.300 0.030 0.000 1.195 14 P CA 0.965 64.090 63.100 0.041 0.000 0.762 14 P CB 0.377 32.099 31.700 0.037 0.000 0.799 15 G N 2.069 110.888 108.800 0.031 0.000 2.194 15 G HA2 -0.157 3.791 3.960 -0.020 0.000 0.236 15 G HA3 -0.157 3.791 3.960 -0.020 0.000 0.236 15 G C 0.650 175.558 174.900 0.013 0.000 0.987 15 G CA -0.170 44.943 45.100 0.022 0.000 0.635 15 G HN 0.848 nan 8.290 nan 0.000 0.520 16 G N -0.421 108.385 108.800 0.009 0.000 2.508 16 G HA2 0.645 4.593 3.960 -0.020 0.000 0.278 16 G HA3 0.645 4.593 3.960 -0.020 0.000 0.278 16 G C 0.016 174.899 174.900 -0.028 0.000 1.389 16 G CA 0.705 45.800 45.100 -0.008 0.000 1.050 16 G HN 1.069 nan 8.290 nan 0.000 0.522 17 S N -1.697 113.972 115.700 -0.052 0.000 2.595 17 S HA 0.818 5.276 4.470 -0.020 0.000 0.281 17 S C -0.468 174.061 174.600 -0.119 0.000 1.117 17 S CA -0.648 57.496 58.200 -0.093 0.000 0.873 17 S CB 2.514 65.665 63.200 -0.083 0.000 1.108 17 S HN 0.738 nan 8.310 nan 0.000 0.477 18 R N 0.559 120.950 120.500 -0.182 0.000 2.664 18 R HA 0.398 4.726 4.340 -0.020 0.000 0.260 18 R C -2.179 173.969 176.300 -0.254 0.000 1.062 18 R CA -0.554 55.432 56.100 -0.190 0.000 0.902 18 R CB 1.375 31.559 30.300 -0.194 0.000 1.258 18 R HN 0.597 nan 8.270 nan 0.000 0.465 19 K N 4.541 124.824 120.400 -0.195 0.000 2.413 19 K HA 0.438 4.746 4.320 -0.020 0.000 0.257 19 K C -1.125 175.392 176.600 -0.139 0.000 0.946 19 K CA -0.562 55.615 56.287 -0.183 0.000 0.823 19 K CB 1.016 33.453 32.500 -0.106 0.000 1.109 19 K HN 0.446 nan 8.250 nan 0.000 0.427 20 L N 2.452 123.535 121.223 -0.233 0.000 2.325 20 L HA 0.427 4.755 4.340 -0.020 0.000 0.279 20 L C 0.052 176.972 176.870 0.083 0.000 1.054 20 L CA -0.707 54.040 54.840 -0.154 0.000 0.804 20 L CB 1.787 43.588 42.059 -0.430 0.000 1.200 20 L HN 0.612 nan 8.230 nan 0.000 0.436 21 S N 0.475 116.290 115.700 0.192 0.000 2.739 21 S HA 0.560 5.018 4.470 -0.020 0.000 0.306 21 S C -0.818 173.921 174.600 0.231 0.000 1.115 21 S CA -0.598 57.702 58.200 0.166 0.000 0.985 21 S CB 2.090 65.336 63.200 0.078 0.000 1.133 21 S HN 0.762 nan 8.310 nan 0.000 0.541 22 c N 2.056 120.660 118.600 0.006 0.000 3.027 22 c HA 0.717 5.275 4.570 -0.020 0.000 0.350 22 c C -0.170 173.800 174.090 -0.200 0.000 1.042 22 c CA -0.655 55.642 56.329 -0.052 0.000 1.350 22 c CB -1.235 41.157 42.510 -0.198 0.000 1.809 22 c HN 0.947 nan 8.230 nan 0.000 0.513 23 A N 4.402 127.125 122.820 -0.162 0.000 2.347 23 A HA 0.714 5.022 4.320 -0.020 0.000 0.287 23 A C 0.618 178.077 177.584 -0.208 0.000 1.199 23 A CA 0.561 52.465 52.037 -0.222 0.000 0.851 23 A CB 0.275 19.188 19.000 -0.145 0.000 1.118 23 A HN 1.917 nan 8.150 nan 0.000 0.525 24 A N 2.547 125.160 122.820 -0.346 0.000 2.269 24 A HA 0.868 5.176 4.320 -0.020 0.000 0.319 24 A C 0.288 177.706 177.584 -0.278 0.000 1.110 24 A CA -0.388 51.493 52.037 -0.259 0.000 0.847 24 A CB 0.957 19.721 19.000 -0.393 0.000 1.161 24 A HN 1.106 nan 8.150 nan 0.000 0.497 25 S N -1.790 113.816 115.700 -0.156 0.000 2.558 25 S HA 0.581 5.039 4.470 -0.020 0.000 0.277 25 S C 0.271 174.869 174.600 -0.004 0.000 1.143 25 S CA 0.307 58.422 58.200 -0.142 0.000 0.865 25 S CB 1.559 64.714 63.200 -0.076 0.000 1.102 25 S HN 2.512 nan 8.310 nan 0.000 0.454 26 G N 1.066 109.846 108.800 -0.034 0.000 2.175 26 G HA2 -0.154 3.794 3.960 -0.020 0.000 0.244 26 G HA3 -0.154 3.794 3.960 -0.020 0.000 0.244 26 G C -0.277 174.726 174.900 0.171 0.000 0.982 26 G CA 0.650 45.786 45.100 0.060 0.000 0.641 26 G HN 1.569 nan 8.290 nan 0.000 0.527 27 F N -1.658 118.221 119.950 -0.119 0.000 2.693 27 F HA 0.667 5.165 4.527 -0.048 0.000 0.309 27 F C 0.072 175.896 175.800 0.041 0.000 1.129 27 F CA -1.094 56.846 58.000 -0.099 0.000 0.948 27 F CB 0.406 39.199 39.000 -0.345 0.000 1.315 27 F HN 0.445 nan 8.300 nan 0.000 0.447 28 T N 0.418 115.079 114.554 0.178 0.000 3.121 28 T HA 0.084 4.422 4.350 -0.020 0.000 0.256 28 T C 0.836 175.687 174.700 0.251 0.000 0.942 28 T CA -0.156 62.041 62.100 0.161 0.000 1.158 28 T CB -0.833 68.170 68.868 0.226 0.000 0.963 28 T HN 0.650 nan 8.240 nan 0.000 0.660 29 F N 4.512 124.308 119.950 -0.258 0.000 2.063 29 F HA -0.242 4.272 4.527 -0.022 0.000 0.298 29 F C 2.156 178.018 175.800 0.103 0.000 1.109 29 F CA 2.180 60.062 58.000 -0.196 0.000 1.212 29 F CB -0.416 38.381 39.000 -0.339 0.000 0.973 29 F HN 0.661 nan 8.300 nan 0.000 0.480 30 M N -0.148 119.470 119.600 0.029 0.000 2.706 30 M HA -0.067 4.401 4.480 -0.020 0.000 0.253 30 M C 0.894 177.135 176.300 -0.099 0.000 1.063 30 M CA 1.485 56.718 55.300 -0.112 0.000 1.067 30 M CB -0.487 32.109 32.600 -0.007 0.000 1.423 30 M HN 0.159 nan 8.290 nan 0.000 0.530 31 R N -0.342 120.154 120.500 -0.007 0.000 2.437 31 R HA 0.313 4.641 4.340 -0.020 0.000 0.257 31 R C -0.834 175.224 176.300 -0.403 0.000 0.927 31 R CA 0.010 56.002 56.100 -0.180 0.000 1.078 31 R CB 0.452 30.623 30.300 -0.215 0.000 1.161 31 R HN 0.292 nan 8.270 nan 0.000 0.529 32 F N 0.654 120.574 119.950 -0.051 0.000 2.482 32 F HA 0.461 4.983 4.527 -0.007 0.000 0.331 32 F C 1.046 176.775 175.800 -0.118 0.000 1.115 32 F CA -1.077 56.920 58.000 -0.006 0.000 0.955 32 F CB 1.547 40.638 39.000 0.153 0.000 1.136 32 F HN -0.106 nan 8.300 nan 0.000 0.452 33 G N 3.560 112.409 108.800 0.081 0.000 2.527 33 G HA2 0.481 4.429 3.960 -0.020 0.000 0.248 33 G HA3 0.481 4.429 3.960 -0.020 0.000 0.248 33 G C -0.467 174.404 174.900 -0.048 0.000 1.231 33 G CA -0.533 44.521 45.100 -0.077 0.000 0.838 33 G HN 0.387 nan 8.290 nan 0.000 0.570 34 M N 0.644 120.079 119.600 -0.275 0.000 2.662 34 M HA 0.471 4.938 4.480 -0.020 0.000 0.310 34 M C -0.570 175.592 176.300 -0.230 0.000 1.204 34 M CA -0.658 54.555 55.300 -0.146 0.000 0.891 34 M CB 2.218 34.764 32.600 -0.090 0.000 1.732 34 M HN 0.550 nan 8.290 nan 0.000 0.467 35 H N -0.862 118.187 119.070 -0.034 0.000 2.894 35 H HA 0.461 5.004 4.556 -0.022 0.000 0.368 35 H C -1.627 173.628 175.328 -0.122 0.000 1.181 35 H CA -0.281 55.834 56.048 0.111 0.000 1.146 35 H CB 2.071 31.946 29.762 0.189 0.000 1.839 35 H HN 0.687 nan 8.280 nan 0.000 0.557 36 W N 1.251 122.707 121.300 0.260 0.000 2.715 36 W HA 0.479 5.132 4.660 -0.013 0.000 0.331 36 W C -0.959 175.664 176.519 0.173 0.000 1.031 36 W CA -0.409 57.054 57.345 0.196 0.000 1.237 36 W CB 1.677 31.248 29.460 0.185 0.000 1.378 36 W HN 0.125 nan 8.180 nan 0.000 0.454 37 V N 4.337 124.516 119.914 0.443 0.000 2.769 37 V HA 0.667 4.775 4.120 -0.020 0.000 0.312 37 V C -0.203 176.143 176.094 0.420 0.000 1.061 37 V CA -1.249 61.285 62.300 0.390 0.000 0.931 37 V CB 2.041 34.049 31.823 0.310 0.000 1.010 37 V HN 0.564 nan 8.190 nan 0.000 0.433 38 R N 2.607 123.253 120.500 0.244 0.000 2.837 38 R HA 0.834 5.162 4.340 -0.020 0.000 0.271 38 R C -1.235 175.110 176.300 0.076 0.000 0.993 38 R CA -0.900 55.180 56.100 -0.034 0.000 0.931 38 R CB 2.391 32.374 30.300 -0.528 0.000 1.206 38 R HN 0.672 nan 8.270 nan 0.000 0.474 39 Q N 1.397 121.197 119.800 -0.000 0.000 2.315 39 Q HA 0.679 5.007 4.340 -0.020 0.000 0.273 39 Q C -2.049 173.954 176.000 0.005 0.000 1.053 39 Q CA -0.726 55.119 55.803 0.070 0.000 0.817 39 Q CB 2.594 31.447 28.738 0.192 0.000 1.326 39 Q HN 0.874 nan 8.270 nan 0.000 0.423 40 A N 3.610 126.448 122.820 0.030 0.000 2.556 40 A HA 0.679 4.987 4.320 -0.020 0.000 0.294 40 A C -2.475 175.137 177.584 0.046 0.000 1.091 40 A CA -1.426 50.630 52.037 0.032 0.000 0.704 40 A CB 1.294 20.313 19.000 0.032 0.000 1.300 40 A HN 0.664 nan 8.150 nan 0.000 0.406 41 P HA -0.152 nan 4.420 nan 0.000 0.220 41 P C 0.283 177.611 177.300 0.046 0.000 1.144 41 P CA 1.568 64.697 63.100 0.049 0.000 0.800 41 P CB 0.066 31.798 31.700 0.053 0.000 0.772 42 E N -0.708 119.520 120.200 0.047 0.000 2.830 42 E HA 0.286 4.624 4.350 -0.020 0.000 0.225 42 E C 0.912 177.541 176.600 0.048 0.000 1.109 42 E CA -0.445 55.983 56.400 0.046 0.000 1.392 42 E CB 0.284 30.012 29.700 0.047 0.000 1.349 42 E HN 0.176 nan 8.360 nan 0.000 0.433 43 K N 0.113 120.544 120.400 0.051 0.000 2.803 43 K HA 0.075 4.383 4.320 -0.020 0.000 0.166 43 K C 0.950 177.590 176.600 0.066 0.000 1.975 43 K CA 0.646 56.968 56.287 0.059 0.000 1.390 43 K CB -0.029 32.505 32.500 0.057 0.000 2.217 43 K HN 0.298 nan 8.250 nan 0.000 0.591 44 G N 1.874 110.711 108.800 0.063 0.000 2.550 44 G HA2 -0.292 3.656 3.960 -0.020 0.000 0.277 44 G HA3 -0.292 3.656 3.960 -0.020 0.000 0.277 44 G C -0.592 174.367 174.900 0.098 0.000 1.190 44 G CA 0.189 45.329 45.100 0.067 0.000 0.971 44 G HN 0.167 nan 8.290 nan 0.000 0.559 45 L N 1.361 122.652 121.223 0.113 0.000 2.312 45 L HA 0.667 4.995 4.340 -0.020 0.000 0.281 45 L C 0.363 177.346 176.870 0.189 0.000 1.070 45 L CA -0.264 54.685 54.840 0.182 0.000 0.805 45 L CB 1.607 43.783 42.059 0.196 0.000 1.174 45 L HN 0.791 nan 8.230 nan 0.000 0.434 46 E N 2.976 123.310 120.200 0.224 0.000 2.274 46 E HA 0.122 4.460 4.350 -0.020 0.000 0.269 46 E C -1.549 175.228 176.600 0.295 0.000 0.891 46 E CA -0.794 55.741 56.400 0.226 0.000 0.784 46 E CB 1.292 31.085 29.700 0.155 0.000 1.225 46 E HN 0.478 nan 8.360 nan 0.000 0.412 47 W N 5.685 127.072 121.300 0.145 0.000 2.210 47 W HA 0.191 4.837 4.660 -0.023 0.000 0.330 47 W C -0.373 176.279 176.519 0.221 0.000 1.334 47 W CA 0.091 57.537 57.345 0.168 0.000 1.227 47 W CB 1.049 30.578 29.460 0.114 0.000 1.178 47 W HN 0.427 nan 8.180 nan 0.000 0.560 48 V N 4.448 124.091 119.914 -0.452 0.000 2.735 48 V HA 0.487 4.595 4.120 -0.020 0.000 0.234 48 V C 0.700 176.306 176.094 -0.813 0.000 1.121 48 V CA 0.957 63.033 62.300 -0.372 0.000 1.160 48 V CB -0.480 31.442 31.823 0.165 0.000 0.908 48 V HN 0.706 nan 8.190 nan 0.000 0.495 49 A N -1.324 121.088 122.820 -0.681 0.000 2.609 49 A HA 0.780 5.088 4.320 -0.020 0.000 0.291 49 A C -2.198 175.496 177.584 0.184 0.000 1.096 49 A CA -0.357 51.419 52.037 -0.436 0.000 0.684 49 A CB 1.676 20.580 19.000 -0.160 0.000 1.282 49 A HN 0.268 nan 8.150 nan 0.000 0.412 50 Y N 0.319 120.736 120.300 0.195 0.000 2.457 50 Y HA 0.772 5.309 4.550 -0.020 0.000 0.343 50 Y C -0.901 175.011 175.900 0.020 0.000 0.994 50 Y CA -0.684 57.534 58.100 0.197 0.000 1.031 50 Y CB 1.445 40.158 38.460 0.422 0.000 1.246 50 Y HN 0.931 nan 8.280 nan 0.000 0.449 51 I N 2.007 121.984 120.570 -0.988 0.000 3.509 51 I HA 0.326 4.484 4.170 -0.020 0.000 0.311 51 I C 0.255 175.841 176.117 -0.885 0.000 1.178 51 I CA -0.527 60.356 61.300 -0.695 0.000 0.963 51 I CB 2.190 40.020 38.000 -0.283 0.000 1.352 51 I HN 0.730 nan 8.210 nan 0.000 0.482 52 S N 0.209 115.805 115.700 -0.174 0.000 2.395 52 S HA 0.047 4.505 4.470 -0.020 0.000 0.225 52 S C 1.341 175.843 174.600 -0.164 0.000 1.027 52 S CA 0.664 58.745 58.200 -0.199 0.000 0.965 52 S CB -0.291 62.813 63.200 -0.161 0.000 0.812 52 S HN 0.844 nan 8.310 nan 0.000 0.482 53 G N -0.113 108.622 108.800 -0.109 0.000 3.126 53 G HA2 0.389 4.337 3.960 -0.020 0.000 0.224 53 G HA3 0.389 4.337 3.960 -0.020 0.000 0.224 53 G C 0.403 175.267 174.900 -0.060 0.000 1.142 53 G CA 0.203 45.261 45.100 -0.072 0.000 0.759 53 G HN 0.437 nan 8.290 nan 0.000 0.550 54 S N -0.468 115.181 115.700 -0.086 0.000 3.261 54 S HA -0.285 4.173 4.470 -0.020 0.000 0.287 54 S C 1.953 176.522 174.600 -0.051 0.000 1.281 54 S CA 1.063 59.220 58.200 -0.072 0.000 1.053 54 S CB -1.897 61.283 63.200 -0.033 0.000 1.251 54 S HN 1.005 nan 8.310 nan 0.000 0.659 55 S N -0.437 115.237 115.700 -0.043 0.000 2.474 55 S HA 0.135 4.593 4.470 -0.020 0.000 0.235 55 S C 0.690 175.266 174.600 -0.040 0.000 0.997 55 S CA 0.792 58.974 58.200 -0.029 0.000 0.949 55 S CB -0.090 63.098 63.200 -0.019 0.000 0.766 55 S HN 0.591 nan 8.310 nan 0.000 0.517 56 T N 1.752 116.273 114.554 -0.056 0.000 2.886 56 T HA 0.721 5.059 4.350 -0.020 0.000 0.292 56 T C -0.785 173.838 174.700 -0.129 0.000 1.012 56 T CA -0.552 61.492 62.100 -0.093 0.000 0.982 56 T CB 1.699 70.558 68.868 -0.015 0.000 1.018 56 T HN 0.186 nan 8.240 nan 0.000 0.451 57 I N 2.216 122.647 120.570 -0.231 0.000 2.722 57 I HA 0.477 4.635 4.170 -0.020 0.000 0.295 57 I C -1.603 174.330 176.117 -0.308 0.000 1.161 57 I CA -1.020 60.155 61.300 -0.208 0.000 1.032 57 I CB 2.387 40.284 38.000 -0.170 0.000 1.244 57 I HN 0.575 nan 8.210 nan 0.000 0.421 58 Y N 4.027 124.378 120.300 0.085 0.000 2.499 58 Y HA 0.602 5.139 4.550 -0.021 0.000 0.347 58 Y C -0.958 174.886 175.900 -0.093 0.000 0.987 58 Y CA -0.723 57.508 58.100 0.218 0.000 1.044 58 Y CB 1.979 40.773 38.460 0.557 0.000 1.245 58 Y HN 0.279 nan 8.280 nan 0.000 0.461 59 Y N 0.506 121.025 120.300 0.365 0.000 2.499 59 Y HA 0.720 5.258 4.550 -0.019 0.000 0.347 59 Y C 0.036 175.955 175.900 0.031 0.000 0.987 59 Y CA -1.440 56.679 58.100 0.031 0.000 1.044 59 Y CB 1.755 40.234 38.460 0.031 0.000 1.245 59 Y HN 0.687 nan 8.280 nan 0.000 0.461 60 A N 1.440 124.225 122.820 -0.058 0.000 2.340 60 A HA 0.221 4.529 4.320 -0.020 0.000 0.268 60 A C 0.745 178.390 177.584 0.101 0.000 1.100 60 A CA -0.412 51.688 52.037 0.104 0.000 0.803 60 A CB 0.211 19.221 19.000 0.017 0.000 1.043 60 A HN 0.901 nan 8.150 nan 0.000 0.488 61 D N 1.190 121.667 120.400 0.128 0.000 2.157 61 D HA -0.198 4.430 4.640 -0.020 0.000 0.191 61 D C 2.165 178.460 176.300 -0.008 0.000 1.004 61 D CA 2.556 56.597 54.000 0.069 0.000 0.854 61 D CB -0.579 40.266 40.800 0.075 0.000 0.936 61 D HN 0.781 nan 8.370 nan 0.000 0.446 62 T N -1.929 112.609 114.554 -0.025 0.000 2.977 62 T HA -0.074 4.264 4.350 -0.020 0.000 0.271 62 T C 1.905 176.473 174.700 -0.220 0.000 1.105 62 T CA 0.657 62.706 62.100 -0.083 0.000 1.116 62 T CB -0.162 68.674 68.868 -0.052 0.000 0.878 62 T HN 0.022 nan 8.240 nan 0.000 0.509 63 V N -0.339 119.413 119.914 -0.270 0.000 3.635 63 V HA 0.280 4.388 4.120 -0.020 0.000 0.266 63 V C 0.993 176.851 176.094 -0.393 0.000 1.316 63 V CA -0.282 61.690 62.300 -0.546 0.000 1.060 63 V CB 0.055 31.571 31.823 -0.512 0.000 0.820 63 V HN 0.312 nan 8.190 nan 0.000 0.447 64 K N 0.685 120.961 120.400 -0.207 0.000 2.472 64 K HA 0.295 4.603 4.320 -0.020 0.000 0.280 64 K C 1.210 177.674 176.600 -0.226 0.000 1.028 64 K CA 1.150 57.310 56.287 -0.212 0.000 1.045 64 K CB 0.208 32.679 32.500 -0.048 0.000 0.902 64 K HN 0.417 nan 8.250 nan 0.000 0.478 65 G N 3.276 111.904 108.800 -0.287 0.000 2.195 65 G HA2 -0.288 3.660 3.960 -0.020 0.000 0.246 65 G HA3 -0.288 3.660 3.960 -0.020 0.000 0.246 65 G C 0.777 175.594 174.900 -0.139 0.000 0.984 65 G CA 0.397 45.389 45.100 -0.180 0.000 0.633 65 G HN 0.683 nan 8.290 nan 0.000 0.525 66 R N -1.564 118.843 120.500 -0.154 0.000 2.428 66 R HA 0.382 4.710 4.340 -0.020 0.000 0.193 66 R C 0.318 176.768 176.300 0.250 0.000 0.852 66 R CA 0.096 56.205 56.100 0.016 0.000 1.055 66 R CB 0.357 30.663 30.300 0.011 0.000 1.343 66 R HN 0.221 nan 8.270 nan 0.000 0.655 67 F N 1.189 121.035 119.950 -0.173 0.000 2.403 67 F HA 0.456 4.971 4.527 -0.020 0.000 0.326 67 F C 0.239 175.975 175.800 -0.106 0.000 1.081 67 F CA -1.045 56.884 58.000 -0.119 0.000 1.041 67 F CB 1.596 40.567 39.000 -0.048 0.000 1.234 67 F HN -0.270 nan 8.300 nan 0.000 0.503 68 T N 3.094 117.780 114.554 0.219 0.000 3.050 68 T HA 0.371 4.709 4.350 -0.020 0.000 0.310 68 T C -0.489 174.361 174.700 0.251 0.000 0.978 68 T CA -0.364 61.893 62.100 0.261 0.000 1.013 68 T CB 1.202 70.133 68.868 0.105 0.000 1.000 68 T HN 0.509 nan 8.240 nan 0.000 0.447 69 I N 3.582 124.362 120.570 0.349 0.000 2.532 69 I HA 0.672 4.830 4.170 -0.020 0.000 0.292 69 I C 0.073 176.328 176.117 0.229 0.000 1.014 69 I CA 0.322 61.773 61.300 0.251 0.000 1.340 69 I CB 0.658 38.780 38.000 0.203 0.000 1.422 69 I HN 0.827 nan 8.210 nan 0.000 0.528 70 S N 6.533 122.410 115.700 0.294 0.000 2.643 70 S HA 0.707 5.165 4.470 -0.020 0.000 0.270 70 S C -1.145 173.693 174.600 0.398 0.000 1.166 70 S CA -1.146 57.217 58.200 0.272 0.000 0.815 70 S CB 1.916 65.242 63.200 0.210 0.000 1.139 70 S HN 0.882 nan 8.310 nan 0.000 0.472 71 R N -0.269 120.441 120.500 0.351 0.000 2.668 71 R HA 0.637 4.964 4.340 -0.020 0.000 0.272 71 R C -2.174 174.362 176.300 0.394 0.000 1.019 71 R CA -0.696 55.636 56.100 0.387 0.000 0.894 71 R CB 1.468 31.919 30.300 0.251 0.000 1.228 71 R HN 0.570 nan 8.270 nan 0.000 0.460 72 D N 1.594 122.249 120.400 0.425 0.000 2.483 72 D HA 0.166 4.794 4.640 -0.020 0.000 0.281 72 D C -0.086 176.388 176.300 0.290 0.000 1.174 72 D CA -0.412 53.788 54.000 0.333 0.000 0.938 72 D CB 0.603 41.627 40.800 0.375 0.000 1.002 72 D HN 0.479 nan 8.370 nan 0.000 0.501 73 N N 1.772 120.667 118.700 0.324 0.000 2.096 73 N HA -0.156 4.572 4.740 -0.020 0.000 0.195 73 N C -1.114 174.532 175.510 0.226 0.000 1.017 73 N CA 1.282 54.554 53.050 0.370 0.000 0.870 73 N CB -0.872 37.711 38.487 0.161 0.000 1.024 73 N HN 0.451 nan 8.380 nan 0.000 0.434 74 P HA -0.045 nan 4.420 nan 0.000 0.217 74 P C 0.906 178.218 177.300 0.021 0.000 1.150 74 P CA 1.380 64.519 63.100 0.065 0.000 0.832 74 P CB 0.115 31.848 31.700 0.055 0.000 0.787 75 K N -0.999 119.411 120.400 0.017 0.000 2.417 75 K HA 0.108 4.416 4.320 -0.020 0.000 0.196 75 K C 0.042 176.529 176.600 -0.189 0.000 1.023 75 K CA -0.043 56.216 56.287 -0.047 0.000 1.122 75 K CB -0.308 32.198 32.500 0.010 0.000 0.850 75 K HN 0.042 nan 8.250 nan 0.000 0.521 76 N N 1.688 120.223 118.700 -0.275 0.000 2.708 76 N HA -0.136 4.592 4.740 -0.020 0.000 0.249 76 N C -1.001 173.885 175.510 -1.039 0.000 1.097 76 N CA 1.170 53.747 53.050 -0.788 0.000 0.710 76 N CB -0.969 37.168 38.487 -0.584 0.000 1.032 76 N HN 0.164 nan 8.380 nan 0.000 0.551 77 T N 0.689 114.838 114.554 -0.676 0.000 2.856 77 T HA 0.626 4.963 4.350 -0.020 0.000 0.283 77 T C 0.055 174.435 174.700 -0.533 0.000 1.008 77 T CA -0.638 61.072 62.100 -0.651 0.000 0.997 77 T CB 2.699 71.202 68.868 -0.608 0.000 0.992 77 T HN 0.180 nan 8.240 nan 0.000 0.454 78 L N 2.528 123.462 121.223 -0.480 0.000 2.342 78 L HA 0.858 5.186 4.340 -0.020 0.000 0.271 78 L C -1.798 174.903 176.870 -0.282 0.000 1.008 78 L CA -0.591 54.184 54.840 -0.108 0.000 0.818 78 L CB 0.986 43.096 42.059 0.086 0.000 1.296 78 L HN 0.609 nan 8.230 nan 0.000 0.427 79 F N 3.882 124.080 119.950 0.413 0.000 2.620 79 F HA 0.721 5.240 4.527 -0.013 0.000 0.320 79 F C -0.975 174.951 175.800 0.209 0.000 1.069 79 F CA -0.772 57.413 58.000 0.308 0.000 0.953 79 F CB 1.883 40.954 39.000 0.119 0.000 1.322 79 F HN 0.301 nan 8.300 nan 0.000 0.479 80 L N 2.248 123.468 121.223 -0.005 0.000 2.555 80 L HA 0.472 4.800 4.340 -0.020 0.000 0.264 80 L C -1.037 175.601 176.870 -0.387 0.000 0.972 80 L CA -0.309 54.255 54.840 -0.461 0.000 0.876 80 L CB 1.321 42.541 42.059 -1.399 0.000 1.216 80 L HN 0.633 nan 8.230 nan 0.000 0.415 81 Q N 3.828 123.490 119.800 -0.231 0.000 2.235 81 Q HA 0.879 5.207 4.340 -0.020 0.000 0.250 81 Q C -1.729 174.055 176.000 -0.360 0.000 0.909 81 Q CA -0.014 55.644 55.803 -0.241 0.000 0.910 81 Q CB 1.380 30.043 28.738 -0.125 0.000 1.223 81 Q HN 0.732 nan 8.270 nan 0.000 0.432 82 L N 2.555 123.835 121.223 0.093 0.000 2.672 82 L HA 0.567 4.895 4.340 -0.020 0.000 0.256 82 L C -1.128 175.801 176.870 0.099 0.000 0.946 82 L CA -0.746 54.167 54.840 0.123 0.000 0.889 82 L CB 2.345 44.443 42.059 0.065 0.000 1.441 82 L HN 0.624 nan 8.230 nan 0.000 0.418 83 R N -0.776 119.795 120.500 0.118 0.000 2.867 83 R HA 0.424 4.752 4.340 -0.020 0.000 0.268 83 R C 0.826 177.187 176.300 0.102 0.000 1.014 83 R CA -0.137 56.016 56.100 0.088 0.000 0.946 83 R CB 1.885 32.227 30.300 0.071 0.000 1.208 83 R HN 0.682 nan 8.270 nan 0.000 0.477 84 S N 0.122 115.872 115.700 0.085 0.000 2.400 84 S HA -0.215 4.243 4.470 -0.020 0.000 0.232 84 S C 1.146 175.806 174.600 0.100 0.000 1.025 84 S CA 1.497 59.752 58.200 0.092 0.000 0.993 84 S CB -0.250 62.995 63.200 0.075 0.000 0.808 84 S HN 0.635 nan 8.310 nan 0.000 0.478 85 E N 1.573 121.826 120.200 0.090 0.000 2.331 85 E HA -0.096 4.242 4.350 -0.020 0.000 0.199 85 E C 1.139 177.813 176.600 0.123 0.000 1.008 85 E CA 1.206 57.659 56.400 0.088 0.000 0.843 85 E CB -0.196 29.543 29.700 0.065 0.000 0.761 85 E HN 0.598 nan 8.360 nan 0.000 0.507 86 D N -0.067 120.436 120.400 0.171 0.000 2.349 86 D HA -0.020 4.608 4.640 -0.020 0.000 0.215 86 D C 0.039 176.510 176.300 0.286 0.000 1.016 86 D CA 0.403 54.572 54.000 0.282 0.000 0.870 86 D CB -0.007 41.024 40.800 0.385 0.000 0.917 86 D HN 0.016 nan 8.370 nan 0.000 0.524 87 T N 1.548 116.215 114.554 0.188 0.000 2.871 87 T HA 0.406 4.744 4.350 -0.020 0.000 0.296 87 T C 0.316 175.085 174.700 0.116 0.000 0.998 87 T CA 0.184 62.382 62.100 0.162 0.000 1.162 87 T CB 0.758 69.703 68.868 0.128 0.000 0.947 87 T HN 0.205 nan 8.240 nan 0.000 0.536 88 A N 3.165 126.042 122.820 0.096 0.000 2.361 88 A HA 0.601 4.909 4.320 -0.020 0.000 0.297 88 A C -2.033 175.497 177.584 -0.091 0.000 1.036 88 A CA -0.898 51.103 52.037 -0.060 0.000 0.589 88 A CB 0.509 19.369 19.000 -0.234 0.000 1.418 88 A HN 0.674 nan 8.150 nan 0.000 0.539 89 L N 0.791 121.894 121.223 -0.201 0.000 2.280 89 L HA 0.725 5.053 4.340 -0.020 0.000 0.287 89 L C -1.657 174.997 176.870 -0.361 0.000 1.023 89 L CA -0.194 54.518 54.840 -0.214 0.000 0.819 89 L CB 0.505 42.402 42.059 -0.270 0.000 1.212 89 L HN 0.524 nan 8.230 nan 0.000 0.420 90 Y N 5.042 125.301 120.300 -0.069 0.000 2.341 90 Y HA 0.455 4.992 4.550 -0.022 0.000 0.340 90 Y C -0.687 175.347 175.900 0.224 0.000 0.997 90 Y CA 0.037 58.223 58.100 0.144 0.000 1.149 90 Y CB 0.707 39.281 38.460 0.189 0.000 1.171 90 Y HN 0.446 nan 8.280 nan 0.000 0.494 91 Y N 1.730 122.342 120.300 0.520 0.000 2.457 91 Y HA 0.536 5.072 4.550 -0.022 0.000 0.333 91 Y C 0.116 176.100 175.900 0.140 0.000 1.119 91 Y CA -1.611 56.715 58.100 0.375 0.000 1.143 91 Y CB 1.310 40.068 38.460 0.497 0.000 1.230 91 Y HN 0.660 nan 8.280 nan 0.000 0.469 92 c N 0.802 119.357 118.600 -0.075 0.000 2.351 92 c HA 0.991 5.549 4.570 -0.020 0.000 0.326 92 c C -0.056 173.852 174.090 -0.304 0.000 1.272 92 c CA -0.884 55.070 56.329 -0.624 0.000 1.650 92 c CB -0.212 41.654 42.510 -1.074 0.000 2.257 92 c HN 0.971 nan 8.230 nan 0.000 0.505 93 A N 3.945 126.542 122.820 -0.372 0.000 2.355 93 A HA 0.850 5.158 4.320 -0.020 0.000 0.324 93 A C -0.291 177.187 177.584 -0.177 0.000 1.117 93 A CA -0.629 51.122 52.037 -0.477 0.000 0.785 93 A CB 1.044 19.362 19.000 -1.137 0.000 1.254 93 A HN 0.968 nan 8.150 nan 0.000 0.453 94 R N 1.665 122.092 120.500 -0.122 0.000 2.254 94 R HA 0.319 4.647 4.340 -0.020 0.000 0.318 94 R C -0.523 175.831 176.300 0.090 0.000 1.031 94 R CA 0.036 56.131 56.100 -0.009 0.000 0.905 94 R CB 1.172 31.358 30.300 -0.190 0.000 1.050 94 R HN 0.652 nan 8.270 nan 0.000 0.456 95 S N 3.104 118.950 115.700 0.244 0.000 2.701 95 S HA 0.293 4.751 4.470 -0.020 0.000 0.317 95 S C -0.027 174.761 174.600 0.314 0.000 1.149 95 S CA -0.416 57.964 58.200 0.300 0.000 1.052 95 S CB -0.106 63.338 63.200 0.406 0.000 1.257 95 S HN 0.705 nan 8.310 nan 0.000 0.532 96 G N 2.562 111.505 108.800 0.239 0.000 2.400 96 G HA2 0.577 4.525 3.960 -0.020 0.000 0.301 96 G HA3 0.577 4.525 3.960 -0.020 0.000 0.301 96 G C 0.059 175.076 174.900 0.195 0.000 1.154 96 G CA -0.692 44.599 45.100 0.317 0.000 0.852 96 G HN 0.791 nan 8.290 nan 0.000 0.511 97 G N 1.014 109.927 108.800 0.189 0.000 2.370 97 G HA2 0.481 4.429 3.960 -0.020 0.000 0.317 97 G HA3 0.481 4.429 3.960 -0.020 0.000 0.317 97 G C -0.105 174.843 174.900 0.080 0.000 1.162 97 G CA -0.594 44.558 45.100 0.087 0.000 0.922 97 G HN 0.536 nan 8.290 nan 0.000 0.454 98 I N 2.040 122.640 120.570 0.049 0.000 2.337 98 I HA 0.169 4.327 4.170 -0.020 0.000 0.291 98 I C 0.633 176.765 176.117 0.025 0.000 1.046 98 I CA -0.662 60.661 61.300 0.038 0.000 1.324 98 I CB 1.347 39.358 38.000 0.019 0.000 1.409 98 I HN 0.480 nan 8.210 nan 0.000 0.494 99 E N 4.890 125.107 120.200 0.028 0.000 2.385 99 E HA 0.033 4.371 4.350 -0.020 0.000 0.201 99 E C 0.197 176.803 176.600 0.010 0.000 1.250 99 E CA 0.122 56.532 56.400 0.017 0.000 1.104 99 E CB -0.500 29.212 29.700 0.020 0.000 1.174 99 E HN 0.453 nan 8.360 nan 0.000 0.461 100 M N 1.361 120.925 119.600 -0.059 0.000 2.842 100 M HA -0.036 4.432 4.480 -0.020 0.000 0.314 100 M C 0.558 176.833 176.300 -0.040 0.000 1.646 100 M CA 0.044 55.272 55.300 -0.120 0.000 1.484 100 M CB 0.250 32.638 32.600 -0.353 0.000 1.727 100 M HN 0.050 nan 8.290 nan 0.000 0.468 101 D N 1.218 121.564 120.400 -0.090 0.000 2.333 101 D HA -0.087 4.540 4.640 -0.020 0.000 0.208 101 D C -0.426 175.535 176.300 -0.566 0.000 0.984 101 D CA 0.908 54.740 54.000 -0.281 0.000 0.873 101 D CB 0.083 40.672 40.800 -0.352 0.000 0.935 101 D HN 0.402 nan 8.370 nan 0.000 0.521 102 Y N -1.268 119.044 120.300 0.020 0.000 2.433 102 Y HA 0.450 5.009 4.550 0.014 0.000 0.337 102 Y C -0.857 175.105 175.900 0.104 0.000 1.026 102 Y CA -1.293 56.842 58.100 0.057 0.000 1.037 102 Y CB 1.292 39.669 38.460 -0.139 0.000 1.245 102 Y HN -0.235 nan 8.280 nan 0.000 0.443 103 W N 0.608 121.912 121.300 0.007 0.000 2.894 103 W HA 0.806 5.451 4.660 -0.026 0.000 0.345 103 W C 0.256 176.791 176.519 0.027 0.000 1.152 103 W CA -1.244 56.081 57.345 -0.033 0.000 1.089 103 W CB 1.126 30.470 29.460 -0.194 0.000 1.454 103 W HN 0.661 nan 8.180 nan 0.000 0.589 104 G N -0.331 108.694 108.800 0.375 0.000 2.887 104 G HA2 0.302 4.250 3.960 -0.020 0.000 0.277 104 G HA3 0.302 4.250 3.960 -0.020 0.000 0.277 104 G C 0.084 175.233 174.900 0.414 0.000 1.346 104 G CA -0.380 44.901 45.100 0.301 0.000 1.058 104 G HN 0.338 nan 8.290 nan 0.000 0.535 105 Q N -0.547 119.438 119.800 0.308 0.000 2.172 105 Q HA 0.180 4.508 4.340 -0.020 0.000 0.200 105 Q C 1.330 177.518 176.000 0.314 0.000 0.964 105 Q CA 1.101 57.086 55.803 0.303 0.000 0.855 105 Q CB -0.155 28.679 28.738 0.160 0.000 0.918 105 Q HN 1.251 nan 8.270 nan 0.000 0.444 106 G N 0.329 109.268 108.800 0.231 0.000 2.699 106 G HA2 -0.149 3.799 3.960 -0.020 0.000 0.686 106 G HA3 -0.149 3.799 3.960 -0.020 0.000 0.686 106 G C -0.727 174.193 174.900 0.034 0.000 1.301 106 G CA -0.305 44.793 45.100 -0.003 0.000 0.816 106 G HN 0.107 nan 8.290 nan 0.000 0.595 107 T N 0.509 115.107 114.554 0.073 0.000 2.893 107 T HA 0.698 5.036 4.350 -0.020 0.000 0.291 107 T C 0.146 174.894 174.700 0.081 0.000 1.028 107 T CA -0.204 61.946 62.100 0.082 0.000 0.995 107 T CB 1.876 70.811 68.868 0.110 0.000 1.051 107 T HN 0.808 nan 8.240 nan 0.000 0.470 108 S N 1.500 117.226 115.700 0.044 0.000 2.499 108 S HA 0.586 5.044 4.470 -0.020 0.000 0.279 108 S C -0.434 174.206 174.600 0.066 0.000 1.219 108 S CA -0.589 57.639 58.200 0.048 0.000 1.062 108 S CB 0.549 63.751 63.200 0.004 0.000 0.978 108 S HN 0.483 nan 8.310 nan 0.000 0.489 109 V N 4.227 124.214 119.914 0.122 0.000 2.483 109 V HA 0.442 4.550 4.120 -0.020 0.000 0.297 109 V C -0.318 175.841 176.094 0.108 0.000 1.027 109 V CA -0.620 61.741 62.300 0.101 0.000 0.855 109 V CB 2.028 33.927 31.823 0.127 0.000 0.995 109 V HN 0.895 nan 8.190 nan 0.000 0.424 110 T N 4.362 118.956 114.554 0.067 0.000 2.792 110 T HA 0.603 4.941 4.350 -0.020 0.000 0.280 110 T C -0.435 174.323 174.700 0.097 0.000 0.990 110 T CA -0.485 61.666 62.100 0.085 0.000 0.960 110 T CB 1.736 70.632 68.868 0.048 0.000 0.939 110 T HN 0.306 nan 8.240 nan 0.000 0.439 111 V N 2.917 122.902 119.914 0.119 0.000 2.334 111 V HA 0.791 4.899 4.120 -0.020 0.000 0.281 111 V C -0.007 176.168 176.094 0.135 0.000 1.016 111 V CA -0.437 61.928 62.300 0.109 0.000 0.832 111 V CB 1.114 32.997 31.823 0.100 0.000 0.999 111 V HN 0.961 nan 8.190 nan 0.000 0.439 112 S N 2.674 118.465 115.700 0.151 0.000 2.567 112 S HA 0.424 4.882 4.470 -0.020 0.000 0.270 112 S C 0.599 175.273 174.600 0.124 0.000 1.152 112 S CA 0.186 58.484 58.200 0.164 0.000 0.835 112 S CB 2.167 65.558 63.200 0.318 0.000 1.115 112 S HN 0.914 nan 8.310 nan 0.000 0.459 113 S N 1.654 117.385 115.700 0.052 0.000 2.535 113 S HA 0.475 4.932 4.470 -0.020 0.000 0.214 113 S C 0.828 175.406 174.600 -0.036 0.000 0.980 113 S CA 0.283 58.495 58.200 0.018 0.000 0.907 113 S CB -0.117 63.081 63.200 -0.003 0.000 0.790 113 S HN 1.209 nan 8.310 nan 0.000 0.510 114 A N 2.876 125.613 122.820 -0.139 0.000 2.511 114 A HA 0.347 4.655 4.320 -0.020 0.000 0.242 114 A C 0.468 177.924 177.584 -0.214 0.000 1.069 114 A CA -0.425 51.358 52.037 -0.423 0.000 0.763 114 A CB -0.098 18.186 19.000 -1.193 0.000 1.001 114 A HN 0.685 nan 8.150 nan 0.000 0.498 115 K N 2.077 122.387 120.400 -0.150 0.000 2.276 115 K HA 0.352 4.660 4.320 -0.020 0.000 0.283 115 K C -0.453 176.261 176.600 0.190 0.000 1.044 115 K CA -0.229 56.082 56.287 0.040 0.000 0.944 115 K CB 0.343 32.851 32.500 0.014 0.000 1.012 115 K HN 0.438 nan 8.250 nan 0.000 0.472 116 T N 3.267 117.987 114.554 0.278 0.000 2.822 116 T HA 0.015 4.353 4.350 -0.020 0.000 0.288 116 T C -0.413 174.443 174.700 0.259 0.000 0.991 116 T CA 0.200 62.500 62.100 0.334 0.000 1.176 116 T CB 0.046 69.056 68.868 0.237 0.000 0.951 116 T HN 0.647 nan 8.240 nan 0.000 0.526 117 T N 6.553 121.289 114.554 0.302 0.000 2.921 117 T HA 0.463 4.801 4.350 -0.020 0.000 0.297 117 T C -2.630 172.141 174.700 0.118 0.000 1.013 117 T CA -1.314 60.897 62.100 0.186 0.000 0.990 117 T CB 2.116 71.071 68.868 0.145 0.000 1.023 117 T HN 0.307 nan 8.240 nan 0.000 0.447 118 P HA 0.330 nan 4.420 nan 0.000 0.275 118 P C -2.714 174.549 177.300 -0.062 0.000 1.228 118 P CA -1.541 61.552 63.100 -0.011 0.000 0.786 118 P CB 0.320 32.052 31.700 0.055 0.000 0.927 119 P HA 0.196 nan 4.420 nan 0.000 0.279 119 P C -0.535 176.694 177.300 -0.119 0.000 1.276 119 P CA -0.434 62.626 63.100 -0.066 0.000 0.801 119 P CB 0.710 32.336 31.700 -0.124 0.000 1.127 120 S N -0.390 115.211 115.700 -0.166 0.000 2.449 120 S HA 0.395 4.853 4.470 -0.020 0.000 0.310 120 S C -0.285 173.941 174.600 -0.623 0.000 1.096 120 S CA -0.565 57.400 58.200 -0.393 0.000 1.095 120 S CB 0.570 63.531 63.200 -0.400 0.000 1.007 120 S HN 0.150 nan 8.310 nan 0.000 0.474 121 V N 4.903 124.470 119.914 -0.578 0.000 2.398 121 V HA 0.459 4.567 4.120 -0.020 0.000 0.286 121 V C -1.267 174.526 176.094 -0.502 0.000 1.026 121 V CA -0.606 61.427 62.300 -0.444 0.000 0.868 121 V CB 0.514 32.193 31.823 -0.241 0.000 0.982 121 V HN 0.752 nan 8.190 nan 0.000 0.443 122 Y N 5.649 125.963 120.300 0.024 0.000 2.393 122 Y HA 0.528 5.066 4.550 -0.020 0.000 0.341 122 Y C -2.234 173.696 175.900 0.051 0.000 0.988 122 Y CA -3.333 54.788 58.100 0.035 0.000 1.078 122 Y CB 1.997 40.483 38.460 0.042 0.000 1.203 122 Y HN 0.417 nan 8.280 nan 0.000 0.453 123 P HA 0.119 nan 4.420 nan 0.000 0.282 123 P C -0.768 176.630 177.300 0.164 0.000 1.274 123 P CA -0.233 62.970 63.100 0.171 0.000 0.770 123 P CB 1.255 33.036 31.700 0.134 0.000 0.867 124 L N 3.913 125.244 121.223 0.180 0.000 2.352 124 L HA 0.407 4.735 4.340 -0.020 0.000 0.272 124 L C 0.774 177.717 176.870 0.121 0.000 1.109 124 L CA -0.485 54.444 54.840 0.147 0.000 0.952 124 L CB -0.317 41.843 42.059 0.169 0.000 1.314 124 L HN 0.392 nan 8.230 nan 0.000 0.427 125 A N 4.805 127.680 122.820 0.091 0.000 2.310 125 A HA 0.783 5.091 4.320 -0.020 0.000 0.299 125 A C -2.231 175.383 177.584 0.050 0.000 1.147 125 A CA -1.245 50.834 52.037 0.070 0.000 0.818 125 A CB 0.021 19.058 19.000 0.062 0.000 1.096 125 A HN 0.455 nan 8.150 nan 0.000 0.495 126 P HA 0.128 nan 4.420 nan 0.000 0.267 126 P C 1.222 178.535 177.300 0.022 0.000 1.200 126 P CA 0.584 63.701 63.100 0.027 0.000 0.772 126 P CB 0.749 32.462 31.700 0.020 0.000 0.855 127 G N 2.004 110.814 108.800 0.017 0.000 2.433 127 G HA2 -0.153 3.795 3.960 -0.020 0.000 0.216 127 G HA3 -0.153 3.795 3.960 -0.020 0.000 0.216 127 G C -0.099 174.808 174.900 0.011 0.000 1.186 127 G CA 0.398 45.506 45.100 0.013 0.000 0.779 127 G HN 0.691 nan 8.290 nan 0.000 0.543 128 N N -2.395 116.305 118.700 0.000 0.000 4.534 128 N HA -0.156 4.572 4.740 -0.020 0.000 0.350 128 N C 0.938 176.447 175.510 -0.003 0.000 2.071 128 N CA 0.686 53.735 53.050 -0.001 0.000 2.805 128 N CB -1.036 37.451 38.487 -0.000 0.000 0.395 128 N HN 0.367 nan 8.380 nan 0.000 0.675 129 S N -0.903 114.795 115.700 -0.004 0.000 2.489 129 S HA 0.102 4.559 4.470 -0.020 0.000 0.228 129 S C 0.817 175.412 174.600 -0.010 0.000 0.995 129 S CA 0.509 58.706 58.200 -0.006 0.000 0.934 129 S CB 0.223 63.420 63.200 -0.006 0.000 0.771 129 S HN 0.486 nan 8.310 nan 0.000 0.522 130 M N 2.287 121.880 119.600 -0.010 0.000 2.535 130 M HA 0.563 5.031 4.480 -0.020 0.000 0.314 130 M C -0.952 175.339 176.300 -0.015 0.000 1.153 130 M CA -0.938 54.352 55.300 -0.016 0.000 0.924 130 M CB 2.004 34.593 32.600 -0.018 0.000 1.710 130 M HN 0.132 nan 8.290 nan 0.000 0.451 131 V N -0.554 119.346 119.914 -0.023 0.000 2.588 131 V HA 0.741 4.849 4.120 -0.020 0.000 0.304 131 V C -0.296 175.777 176.094 -0.035 0.000 1.042 131 V CA -0.468 61.820 62.300 -0.020 0.000 0.877 131 V CB 1.550 33.364 31.823 -0.014 0.000 0.996 131 V HN 0.832 nan 8.190 nan 0.000 0.425 132 T N 6.494 121.034 114.554 -0.023 0.000 2.799 132 T HA 0.751 5.089 4.350 -0.020 0.000 0.286 132 T C -0.455 174.229 174.700 -0.027 0.000 0.973 132 T CA -0.112 61.968 62.100 -0.034 0.000 1.035 132 T CB 1.038 69.908 68.868 0.004 0.000 0.932 132 T HN 0.514 nan 8.240 nan 0.000 0.469 133 L N 1.978 123.157 121.223 -0.074 0.000 2.260 133 L HA 1.000 5.328 4.340 -0.020 0.000 0.265 133 L C 0.735 177.603 176.870 -0.003 0.000 1.015 133 L CA -0.434 54.390 54.840 -0.028 0.000 0.826 133 L CB 1.516 43.542 42.059 -0.055 0.000 1.373 133 L HN 0.871 nan 8.230 nan 0.000 0.450 134 G N -1.523 107.388 108.800 0.185 0.000 2.441 134 G HA2 0.516 4.464 3.960 -0.020 0.000 0.294 134 G HA3 0.516 4.464 3.960 -0.020 0.000 0.294 134 G C -2.252 172.943 174.900 0.492 0.000 1.393 134 G CA -0.396 44.930 45.100 0.377 0.000 0.796 134 G HN 0.620 nan 8.290 nan 0.000 0.494 135 c N -0.591 118.281 118.600 0.453 0.000 2.698 135 c HA 0.757 5.315 4.570 -0.020 0.000 0.309 135 c C -0.785 173.430 174.090 0.208 0.000 1.186 135 c CA -0.585 55.892 56.329 0.247 0.000 1.474 135 c CB 1.098 43.643 42.510 0.058 0.000 2.020 135 c HN 0.844 nan 8.230 nan 0.000 0.474 136 L N 4.300 125.631 121.223 0.180 0.000 2.305 136 L HA 0.774 5.102 4.340 -0.020 0.000 0.284 136 L C -0.336 176.597 176.870 0.105 0.000 1.013 136 L CA -0.015 54.937 54.840 0.186 0.000 0.819 136 L CB 1.495 43.702 42.059 0.247 0.000 1.227 136 L HN 0.555 nan 8.230 nan 0.000 0.417 137 V N 6.238 126.211 119.914 0.098 0.000 2.293 137 V HA 0.599 4.707 4.120 -0.020 0.000 0.275 137 V C -0.584 175.622 176.094 0.186 0.000 1.021 137 V CA -0.359 61.957 62.300 0.027 0.000 0.815 137 V CB 0.701 32.472 31.823 -0.088 0.000 1.025 137 V HN 0.912 nan 8.190 nan 0.000 0.448 138 K N 4.070 124.557 120.400 0.146 0.000 2.281 138 K HA 0.870 5.178 4.320 -0.020 0.000 0.242 138 K C 0.399 177.110 176.600 0.185 0.000 0.971 138 K CA -0.408 56.008 56.287 0.214 0.000 0.834 138 K CB 1.960 34.578 32.500 0.196 0.000 1.181 138 K HN 1.660 nan 8.250 nan 0.000 0.435 139 G N 1.444 110.332 108.800 0.146 0.000 2.248 139 G HA2 -0.251 3.697 3.960 -0.020 0.000 0.263 139 G HA3 -0.251 3.697 3.960 -0.020 0.000 0.263 139 G C -0.754 174.229 174.900 0.137 0.000 1.082 139 G CA 0.703 45.860 45.100 0.095 0.000 0.863 139 G HN 0.777 nan 8.290 nan 0.000 0.495 140 Y N -2.150 118.186 120.300 0.060 0.000 2.587 140 Y HA 0.893 5.431 4.550 -0.020 0.000 0.337 140 Y C -0.571 175.491 175.900 0.270 0.000 1.065 140 Y CA -3.299 54.793 58.100 -0.014 0.000 1.126 140 Y CB 1.596 39.873 38.460 -0.305 0.000 1.279 140 Y HN 0.458 nan 8.280 nan 0.000 0.489 141 F N 3.267 123.348 119.950 0.218 0.000 2.651 141 F HA 0.522 5.037 4.527 -0.019 0.000 0.327 141 F C -3.035 173.005 175.800 0.401 0.000 1.133 141 F CA -1.708 56.477 58.000 0.308 0.000 1.076 141 F CB 2.177 41.262 39.000 0.141 0.000 1.315 141 F HN 0.477 nan 8.300 nan 0.000 0.499 142 P HA 0.284 nan 4.420 nan 0.000 0.314 142 P C -0.936 176.338 177.300 -0.043 0.000 1.306 142 P CA -0.296 62.470 63.100 -0.556 0.000 0.782 142 P CB 1.467 32.828 31.700 -0.564 0.000 1.337 143 E N 0.069 120.085 120.200 -0.307 0.000 2.371 143 E HA 0.259 4.597 4.350 -0.020 0.000 0.257 143 E C -1.743 174.799 176.600 -0.097 0.000 1.134 143 E CA -0.996 55.278 56.400 -0.210 0.000 0.919 143 E CB -0.029 29.393 29.700 -0.464 0.000 1.025 143 E HN 0.445 nan 8.360 nan 0.000 0.438 144 P HA 0.365 nan 4.420 nan 0.000 0.293 144 P C -1.148 176.153 177.300 0.001 0.000 1.305 144 P CA -0.591 62.492 63.100 -0.028 0.000 0.874 144 P CB 1.574 33.241 31.700 -0.056 0.000 1.288 145 V N -0.885 118.983 119.914 -0.076 0.000 2.735 145 V HA 0.474 4.582 4.120 -0.020 0.000 0.310 145 V C -0.693 175.321 176.094 -0.132 0.000 1.061 145 V CA -0.354 61.833 62.300 -0.189 0.000 0.913 145 V CB 2.160 33.616 31.823 -0.612 0.000 1.005 145 V HN 0.600 nan 8.190 nan 0.000 0.428 146 T N 5.110 119.590 114.554 -0.124 0.000 2.771 146 T HA 0.638 4.976 4.350 -0.020 0.000 0.281 146 T C -0.808 173.818 174.700 -0.123 0.000 0.982 146 T CA -0.232 61.810 62.100 -0.098 0.000 0.978 146 T CB 1.315 70.133 68.868 -0.083 0.000 0.930 146 T HN 0.488 nan 8.240 nan 0.000 0.447 147 V N 3.472 123.322 119.914 -0.107 0.000 2.531 147 V HA 0.629 4.737 4.120 -0.020 0.000 0.301 147 V C 0.167 176.177 176.094 -0.141 0.000 1.034 147 V CA -0.569 61.636 62.300 -0.157 0.000 0.865 147 V CB 2.076 33.825 31.823 -0.123 0.000 0.995 147 V HN 0.903 nan 8.190 nan 0.000 0.424 148 T N 3.502 117.916 114.554 -0.234 0.000 2.906 148 T HA 0.631 4.969 4.350 -0.020 0.000 0.295 148 T C -1.750 172.768 174.700 -0.302 0.000 1.075 148 T CA -0.349 61.665 62.100 -0.142 0.000 1.005 148 T CB 1.420 70.238 68.868 -0.083 0.000 1.136 148 T HN 0.566 nan 8.240 nan 0.000 0.498 149 W N 2.370 123.656 121.300 -0.023 0.000 2.532 149 W HA 0.439 5.086 4.660 -0.021 0.000 0.321 149 W C 0.238 176.748 176.519 -0.015 0.000 1.037 149 W CA -0.490 56.845 57.345 -0.016 0.000 1.220 149 W CB 0.758 30.208 29.460 -0.018 0.000 1.361 149 W HN 0.685 nan 8.180 nan 0.000 0.468 150 N N 2.219 121.030 118.700 0.186 0.000 2.705 150 N HA -0.244 4.484 4.740 -0.020 0.000 0.255 150 N C 0.400 175.947 175.510 0.063 0.000 1.008 150 N CA 1.611 54.730 53.050 0.115 0.000 0.742 150 N CB -1.531 37.038 38.487 0.137 0.000 0.906 150 N HN 0.535 nan 8.380 nan 0.000 0.541 151 S N -2.874 112.838 115.700 0.020 0.000 3.225 151 S HA -0.217 4.241 4.470 -0.020 0.000 0.308 151 S C 1.394 176.004 174.600 0.016 0.000 1.270 151 S CA 2.092 60.292 58.200 0.001 0.000 1.011 151 S CB -1.407 61.794 63.200 0.000 0.000 1.138 151 S HN 1.687 nan 8.310 nan 0.000 0.661 152 G N -1.127 107.700 108.800 0.046 0.000 2.201 152 G HA2 -0.265 3.683 3.960 -0.020 0.000 0.212 152 G HA3 -0.265 3.683 3.960 -0.020 0.000 0.212 152 G C 0.786 175.715 174.900 0.050 0.000 0.994 152 G CA 0.678 45.807 45.100 0.048 0.000 0.644 152 G HN 0.675 nan 8.290 nan 0.000 0.508 153 S N -0.250 115.482 115.700 0.053 0.000 2.356 153 S HA 0.125 4.583 4.470 -0.020 0.000 0.223 153 S C 1.200 175.827 174.600 0.045 0.000 1.032 153 S CA 0.645 58.870 58.200 0.041 0.000 1.005 153 S CB -0.094 63.131 63.200 0.041 0.000 0.867 153 S HN 0.440 nan 8.310 nan 0.000 0.449 154 L N 2.485 123.756 121.223 0.080 0.000 2.312 154 L HA 0.192 4.520 4.340 -0.020 0.000 0.287 154 L C 0.858 177.765 176.870 0.062 0.000 1.091 154 L CA -0.369 54.507 54.840 0.060 0.000 0.846 154 L CB 0.791 42.904 42.059 0.091 0.000 1.219 154 L HN 0.297 nan 8.230 nan 0.000 0.439 155 S N -1.053 114.653 115.700 0.009 0.000 2.670 155 S HA 0.138 4.596 4.470 -0.020 0.000 0.241 155 S C 0.719 175.287 174.600 -0.054 0.000 1.077 155 S CA -0.407 57.791 58.200 -0.002 0.000 0.899 155 S CB 0.460 63.661 63.200 0.003 0.000 0.835 155 S HN 0.417 nan 8.310 nan 0.000 0.481 156 S N 1.431 117.091 115.700 -0.067 0.000 2.565 156 S HA 0.558 5.016 4.470 -0.020 0.000 0.274 156 S C 1.078 175.589 174.600 -0.147 0.000 1.309 156 S CA 0.162 58.306 58.200 -0.094 0.000 1.043 156 S CB 0.700 63.859 63.200 -0.070 0.000 0.939 156 S HN 1.225 nan 8.310 nan 0.000 0.504 157 G N 1.200 109.885 108.800 -0.192 0.000 2.198 157 G HA2 -0.207 3.741 3.960 -0.020 0.000 0.260 157 G HA3 -0.207 3.741 3.960 -0.020 0.000 0.260 157 G C -0.138 174.540 174.900 -0.370 0.000 1.025 157 G CA 0.006 44.950 45.100 -0.261 0.000 0.769 157 G HN 0.669 nan 8.290 nan 0.000 0.507 158 V N 1.816 121.500 119.914 -0.383 0.000 2.398 158 V HA 0.554 4.662 4.120 -0.020 0.000 0.286 158 V C -0.122 175.725 176.094 -0.412 0.000 1.026 158 V CA -0.971 61.121 62.300 -0.348 0.000 0.868 158 V CB 1.663 33.387 31.823 -0.165 0.000 0.982 158 V HN 0.365 nan 8.190 nan 0.000 0.443 159 H N 2.393 121.357 119.070 -0.177 0.000 2.646 159 H HA 0.443 4.986 4.556 -0.020 0.000 0.328 159 H C -0.487 174.557 175.328 -0.473 0.000 0.998 159 H CA -0.369 55.447 56.048 -0.387 0.000 1.225 159 H CB 1.947 31.399 29.762 -0.517 0.000 1.457 159 H HN 0.531 nan 8.280 nan 0.000 0.505 160 T N 5.320 119.711 114.554 -0.272 0.000 2.772 160 T HA 0.300 4.637 4.350 -0.020 0.000 0.288 160 T C 0.206 174.760 174.700 -0.242 0.000 0.994 160 T CA -0.548 61.474 62.100 -0.129 0.000 0.951 160 T CB 0.067 68.951 68.868 0.027 0.000 0.933 160 T HN 0.169 nan 8.240 nan 0.000 0.447 161 F N 3.336 123.367 119.950 0.134 0.000 2.389 161 F HA 0.395 4.911 4.527 -0.019 0.000 0.337 161 F C -1.753 174.107 175.800 0.100 0.000 1.112 161 F CA -2.517 55.545 58.000 0.103 0.000 1.192 161 F CB -0.095 38.960 39.000 0.092 0.000 1.185 161 F HN 0.309 nan 8.300 nan 0.000 0.552 162 P HA 0.114 nan 4.420 nan 0.000 0.265 162 P C -0.870 176.554 177.300 0.207 0.000 1.193 162 P CA -0.044 63.165 63.100 0.182 0.000 0.765 162 P CB 0.477 32.270 31.700 0.154 0.000 0.823 163 A N 3.297 126.231 122.820 0.190 0.000 2.407 163 A HA 0.413 4.721 4.320 -0.020 0.000 0.248 163 A C -0.182 177.559 177.584 0.261 0.000 1.082 163 A CA -0.146 52.036 52.037 0.241 0.000 0.785 163 A CB 0.208 19.345 19.000 0.227 0.000 1.020 163 A HN 0.380 nan 8.150 nan 0.000 0.489 164 V N 2.426 122.488 119.914 0.246 0.000 2.628 164 V HA 0.395 4.503 4.120 -0.020 0.000 0.306 164 V C -0.409 175.740 176.094 0.092 0.000 1.045 164 V CA -0.672 61.730 62.300 0.169 0.000 0.905 164 V CB 1.454 33.333 31.823 0.093 0.000 0.997 164 V HN 0.794 nan 8.190 nan 0.000 0.436 165 L N 3.791 125.006 121.223 -0.013 0.000 2.275 165 L HA 0.543 4.870 4.340 -0.020 0.000 0.288 165 L C -0.183 176.602 176.870 -0.141 0.000 1.046 165 L CA 0.470 55.156 54.840 -0.257 0.000 0.805 165 L CB 1.105 42.985 42.059 -0.298 0.000 1.193 165 L HN 0.852 nan 8.230 nan 0.000 0.426 166 Q N 3.397 123.099 119.800 -0.163 0.000 2.589 166 Q HA 0.345 4.673 4.340 -0.020 0.000 0.245 166 Q C -0.723 175.203 176.000 -0.123 0.000 0.931 166 Q CA -0.221 55.521 55.803 -0.101 0.000 0.730 166 Q CB 0.874 29.575 28.738 -0.061 0.000 1.315 166 Q HN 0.787 nan 8.270 nan 0.000 0.469 167 S N 3.760 119.386 115.700 -0.124 0.000 3.884 167 S HA -0.126 4.332 4.470 -0.020 0.000 0.374 167 S C -0.261 174.219 174.600 -0.200 0.000 0.971 167 S CA 0.980 59.100 58.200 -0.133 0.000 1.152 167 S CB -1.060 62.081 63.200 -0.098 0.000 0.877 167 S HN 1.033 nan 8.310 nan 0.000 0.491 168 D N -1.155 119.088 120.400 -0.263 0.000 3.039 168 D HA -0.206 4.422 4.640 -0.020 0.000 0.222 168 D C -0.143 175.896 176.300 -0.434 0.000 1.179 168 D CA 1.561 55.299 54.000 -0.438 0.000 0.880 168 D CB -0.933 39.550 40.800 -0.527 0.000 1.115 168 D HN 0.660 nan 8.370 nan 0.000 0.416 169 L N 0.046 121.097 121.223 -0.286 0.000 2.408 169 L HA 0.415 4.743 4.340 -0.020 0.000 0.268 169 L C -0.184 176.502 176.870 -0.306 0.000 0.986 169 L CA -0.962 53.770 54.840 -0.180 0.000 0.820 169 L CB 1.537 43.533 42.059 -0.104 0.000 1.303 169 L HN -0.215 nan 8.230 nan 0.000 0.411 170 Y N 0.699 120.830 120.300 -0.281 0.000 2.335 170 Y HA 0.564 5.102 4.550 -0.019 0.000 0.323 170 Y C 0.377 176.042 175.900 -0.393 0.000 1.224 170 Y CA -0.312 57.490 58.100 -0.497 0.000 1.241 170 Y CB 2.065 39.866 38.460 -1.099 0.000 1.235 170 Y HN 0.379 nan 8.280 nan 0.000 0.492 171 T N 4.029 118.621 114.554 0.063 0.000 2.971 171 T HA 0.586 4.924 4.350 -0.020 0.000 0.304 171 T C -1.501 173.359 174.700 0.265 0.000 1.038 171 T CA -0.695 61.519 62.100 0.190 0.000 1.007 171 T CB 1.203 70.144 68.868 0.122 0.000 1.055 171 T HN 0.607 nan 8.240 nan 0.000 0.451 172 L N 1.213 122.632 121.223 0.326 0.000 2.415 172 L HA 0.925 5.253 4.340 -0.020 0.000 0.256 172 L C -1.439 175.586 176.870 0.258 0.000 1.010 172 L CA -0.413 54.605 54.840 0.297 0.000 0.826 172 L CB 2.277 44.534 42.059 0.330 0.000 1.405 172 L HN 0.676 nan 8.230 nan 0.000 0.410 173 S N 1.192 117.077 115.700 0.309 0.000 2.540 173 S HA 0.645 5.102 4.470 -0.020 0.000 0.275 173 S C -1.326 173.572 174.600 0.497 0.000 1.123 173 S CA -0.535 57.867 58.200 0.336 0.000 0.907 173 S CB 1.910 65.262 63.200 0.253 0.000 1.081 173 S HN 0.670 nan 8.310 nan 0.000 0.476 174 S N 1.550 117.513 115.700 0.438 0.000 2.542 174 S HA 0.825 5.283 4.470 -0.020 0.000 0.293 174 S C -0.848 174.049 174.600 0.496 0.000 1.089 174 S CA -0.537 57.944 58.200 0.469 0.000 0.961 174 S CB 1.099 64.597 63.200 0.495 0.000 1.062 174 S HN 0.855 nan 8.310 nan 0.000 0.483 175 S N 2.205 118.101 115.700 0.326 0.000 2.526 175 S HA 0.806 5.264 4.470 -0.020 0.000 0.293 175 S C -1.082 173.357 174.600 -0.267 0.000 1.092 175 S CA -0.715 57.556 58.200 0.119 0.000 0.980 175 S CB 1.514 64.868 63.200 0.257 0.000 1.048 175 S HN 0.803 nan 8.310 nan 0.000 0.483 176 V N 2.266 121.835 119.914 -0.574 0.000 2.656 176 V HA 0.731 4.839 4.120 -0.020 0.000 0.307 176 V C -0.884 174.971 176.094 -0.399 0.000 1.051 176 V CA -0.108 61.746 62.300 -0.743 0.000 0.893 176 V CB 2.204 33.148 31.823 -1.465 0.000 0.999 176 V HN 1.141 nan 8.190 nan 0.000 0.426 177 T N 6.223 120.612 114.554 -0.275 0.000 2.797 177 T HA 0.712 5.049 4.350 -0.020 0.000 0.279 177 T C -0.514 174.100 174.700 -0.144 0.000 0.991 177 T CA -0.345 61.659 62.100 -0.160 0.000 0.979 177 T CB 1.386 70.195 68.868 -0.098 0.000 0.943 177 T HN 1.047 nan 8.240 nan 0.000 0.444 178 V N 1.091 120.941 119.914 -0.105 0.000 3.078 178 V HA 0.778 4.886 4.120 -0.020 0.000 0.311 178 V C -3.140 172.925 176.094 -0.047 0.000 1.138 178 V CA -3.419 58.835 62.300 -0.076 0.000 1.007 178 V CB 1.694 33.474 31.823 -0.071 0.000 1.045 178 V HN 0.477 nan 8.190 nan 0.000 0.432 179 P HA 0.231 nan 4.420 nan 0.000 0.268 179 P C 0.822 178.111 177.300 -0.018 0.000 1.205 179 P CA 0.272 63.358 63.100 -0.023 0.000 0.771 179 P CB 0.783 32.472 31.700 -0.018 0.000 0.858 180 S N 0.638 116.330 115.700 -0.013 0.000 2.440 180 S HA -0.150 4.308 4.470 -0.020 0.000 0.238 180 S C 1.711 176.309 174.600 -0.005 0.000 1.010 180 S CA 1.563 59.758 58.200 -0.008 0.000 0.972 180 S CB -0.749 62.448 63.200 -0.005 0.000 0.774 180 S HN 0.500 nan 8.310 nan 0.000 0.501 181 S N 2.778 118.475 115.700 -0.005 0.000 2.348 181 S HA -0.047 4.411 4.470 -0.020 0.000 0.221 181 S C -0.537 174.063 174.600 -0.000 0.000 1.033 181 S CA 1.083 59.282 58.200 -0.002 0.000 1.010 181 S CB -1.787 61.412 63.200 -0.003 0.000 0.891 181 S HN 0.375 nan 8.310 nan 0.000 0.442 182 P HA -0.049 nan 4.420 nan 0.000 0.218 182 P C 0.611 177.914 177.300 0.006 0.000 1.146 182 P CA 1.151 64.251 63.100 0.000 0.000 0.813 182 P CB 0.164 31.861 31.700 -0.006 0.000 0.778 183 R N -0.464 120.038 120.500 0.004 0.000 2.494 183 R HA 0.257 4.585 4.340 -0.020 0.000 0.305 183 R C -1.983 174.324 176.300 0.011 0.000 0.959 183 R CA -2.108 53.998 56.100 0.011 0.000 0.864 183 R CB 0.880 31.184 30.300 0.008 0.000 1.159 183 R HN 0.012 nan 8.270 nan 0.000 0.446 184 P HA 0.039 nan 4.420 nan 0.000 0.262 184 P C 0.557 177.869 177.300 0.020 0.000 1.304 184 P CA 0.156 63.269 63.100 0.022 0.000 0.859 184 P CB 0.459 32.173 31.700 0.024 0.000 1.310 185 S N -1.046 114.663 115.700 0.015 0.000 2.407 185 S HA -0.134 4.324 4.470 -0.020 0.000 0.235 185 S C 0.980 175.590 174.600 0.016 0.000 1.036 185 S CA 1.056 59.265 58.200 0.014 0.000 1.013 185 S CB -0.557 62.649 63.200 0.010 0.000 0.820 185 S HN 0.132 nan 8.310 nan 0.000 0.476 186 E N 1.388 121.599 120.200 0.019 0.000 2.234 186 E HA 0.401 4.739 4.350 -0.020 0.000 0.266 186 E C -0.957 175.662 176.600 0.033 0.000 0.877 186 E CA -0.351 56.063 56.400 0.023 0.000 0.758 186 E CB 1.998 31.709 29.700 0.019 0.000 1.170 186 E HN 0.183 nan 8.360 nan 0.000 0.415 187 T N 1.589 116.166 114.554 0.039 0.000 2.946 187 T HA 0.182 4.520 4.350 -0.020 0.000 0.311 187 T C 0.038 174.785 174.700 0.077 0.000 1.063 187 T CA 0.021 62.153 62.100 0.054 0.000 1.139 187 T CB 0.400 69.297 68.868 0.047 0.000 0.994 187 T HN 0.133 nan 8.240 nan 0.000 0.547 188 V N 3.222 123.202 119.914 0.110 0.000 2.638 188 V HA 0.617 4.725 4.120 -0.020 0.000 0.306 188 V C -0.042 176.192 176.094 0.234 0.000 1.052 188 V CA -0.732 61.681 62.300 0.189 0.000 0.885 188 V CB 2.425 34.356 31.823 0.180 0.000 0.999 188 V HN 1.026 nan 8.190 nan 0.000 0.424 189 T N 2.741 117.452 114.554 0.263 0.000 2.933 189 T HA 0.402 4.740 4.350 -0.020 0.000 0.305 189 T C -0.542 174.080 174.700 -0.129 0.000 1.092 189 T CA -0.511 61.644 62.100 0.091 0.000 1.008 189 T CB 1.465 70.348 68.868 0.024 0.000 1.102 189 T HN 0.994 nan 8.240 nan 0.000 0.469 190 c N 2.370 120.661 118.600 -0.515 0.000 2.319 190 c HA 0.765 5.323 4.570 -0.020 0.000 0.335 190 c C -0.118 173.655 174.090 -0.527 0.000 1.274 190 c CA -1.083 54.607 56.329 -1.066 0.000 1.806 190 c CB -0.960 40.668 42.510 -1.470 0.000 2.329 190 c HN 0.898 nan 8.230 nan 0.000 0.524 191 N N 1.966 120.395 118.700 -0.451 0.000 2.469 191 N HA 0.571 5.299 4.740 -0.020 0.000 0.253 191 N C -1.055 174.299 175.510 -0.259 0.000 0.970 191 N CA -0.418 52.474 53.050 -0.264 0.000 0.940 191 N CB 1.756 40.138 38.487 -0.176 0.000 1.128 191 N HN 0.649 nan 8.380 nan 0.000 0.503 192 V N 1.396 121.178 119.914 -0.219 0.000 2.409 192 V HA 0.767 4.875 4.120 -0.020 0.000 0.291 192 V C -0.244 175.763 176.094 -0.145 0.000 1.020 192 V CA -0.808 61.374 62.300 -0.197 0.000 0.848 192 V CB 1.204 32.896 31.823 -0.218 0.000 0.990 192 V HN 0.742 nan 8.190 nan 0.000 0.430 193 A N 3.394 126.138 122.820 -0.126 0.000 2.331 193 A HA 0.679 4.987 4.320 -0.020 0.000 0.320 193 A C -0.622 176.928 177.584 -0.056 0.000 1.138 193 A CA -0.502 51.484 52.037 -0.084 0.000 0.790 193 A CB 0.759 19.712 19.000 -0.079 0.000 1.206 193 A HN 0.968 nan 8.150 nan 0.000 0.470 194 H N 4.621 123.605 119.070 -0.144 0.000 2.786 194 H HA 0.283 4.827 4.556 -0.020 0.000 0.284 194 H C -2.294 172.986 175.328 -0.080 0.000 1.104 194 H CA -1.900 54.063 56.048 -0.141 0.000 1.339 194 H CB 1.619 31.299 29.762 -0.136 0.000 1.427 194 H HN 0.372 nan 8.280 nan 0.000 0.497 195 P HA -0.178 nan 4.420 nan 0.000 0.214 195 P C 1.471 178.584 177.300 -0.311 0.000 1.163 195 P CA 2.102 65.060 63.100 -0.237 0.000 0.889 195 P CB 0.159 31.747 31.700 -0.186 0.000 0.790 196 A N -0.093 122.406 122.820 -0.536 0.000 1.997 196 A HA -0.225 4.083 4.320 -0.020 0.000 0.221 196 A C 2.147 179.625 177.584 -0.176 0.000 1.172 196 A CA 2.570 54.384 52.037 -0.372 0.000 0.645 196 A CB -1.537 17.247 19.000 -0.361 0.000 0.813 196 A HN 0.390 nan 8.150 nan 0.000 0.454 197 S N -2.551 113.076 115.700 -0.122 0.000 2.557 197 S HA 0.297 4.755 4.470 -0.020 0.000 0.223 197 S C 0.610 175.242 174.600 0.053 0.000 0.969 197 S CA 0.754 59.026 58.200 0.120 0.000 0.927 197 S CB -0.190 63.220 63.200 0.351 0.000 0.806 197 S HN 0.801 nan 8.310 nan 0.000 0.489 198 S N 0.767 116.453 115.700 -0.023 0.000 3.587 198 S HA -0.139 4.319 4.470 -0.020 0.000 0.337 198 S C 0.146 174.748 174.600 0.003 0.000 1.119 198 S CA 1.059 59.245 58.200 -0.023 0.000 0.976 198 S CB -2.296 60.895 63.200 -0.016 0.000 0.922 198 S HN 0.758 nan 8.310 nan 0.000 0.503 199 T N 2.277 116.852 114.554 0.034 0.000 2.829 199 T HA 0.526 4.864 4.350 -0.020 0.000 0.282 199 T C -0.032 174.668 174.700 0.001 0.000 0.990 199 T CA -0.368 61.750 62.100 0.030 0.000 1.028 199 T CB 1.115 70.019 68.868 0.060 0.000 0.951 199 T HN 0.183 nan 8.240 nan 0.000 0.460 200 K N 2.322 122.707 120.400 -0.025 0.000 2.565 200 K HA 0.614 4.922 4.320 -0.020 0.000 0.249 200 K C -1.250 175.315 176.600 -0.059 0.000 0.958 200 K CA -0.830 55.428 56.287 -0.049 0.000 0.806 200 K CB 2.153 34.625 32.500 -0.047 0.000 1.194 200 K HN 0.480 nan 8.250 nan 0.000 0.434 201 V N -1.096 118.768 119.914 -0.083 0.000 2.841 201 V HA 0.587 4.695 4.120 -0.020 0.000 0.310 201 V C -1.359 174.668 176.094 -0.111 0.000 1.090 201 V CA -0.868 61.380 62.300 -0.087 0.000 0.930 201 V CB 2.338 34.106 31.823 -0.092 0.000 1.014 201 V HN 0.602 nan 8.190 nan 0.000 0.425 202 D N 2.838 123.181 120.400 -0.095 0.000 2.391 202 D HA 0.520 5.148 4.640 -0.020 0.000 0.245 202 D C -0.883 175.363 176.300 -0.089 0.000 1.069 202 D CA -0.343 53.592 54.000 -0.109 0.000 0.831 202 D CB 2.573 43.325 40.800 -0.080 0.000 1.204 202 D HN 0.684 nan 8.370 nan 0.000 0.503 203 K N 1.803 122.136 120.400 -0.112 0.000 2.394 203 K HA 0.197 4.505 4.320 -0.020 0.000 0.260 203 K C -0.685 175.899 176.600 -0.027 0.000 0.967 203 K CA -0.743 55.507 56.287 -0.062 0.000 0.855 203 K CB 1.175 33.634 32.500 -0.068 0.000 1.101 203 K HN 0.160 nan 8.250 nan 0.000 0.433 204 K N 5.845 126.253 120.400 0.012 0.000 2.297 204 K HA 0.206 4.514 4.320 -0.020 0.000 0.286 204 K C -0.331 176.316 176.600 0.078 0.000 1.053 204 K CA -0.581 55.735 56.287 0.049 0.000 0.940 204 K CB 0.481 33.005 32.500 0.040 0.000 1.019 204 K HN 0.553 nan 8.250 nan 0.000 0.475 205 I N 6.805 127.448 120.570 0.121 0.000 2.347 205 I HA 0.045 4.203 4.170 -0.020 0.000 0.294 205 I C 0.270 176.442 176.117 0.092 0.000 1.090 205 I CA -0.396 60.982 61.300 0.129 0.000 1.314 205 I CB -0.133 37.979 38.000 0.187 0.000 1.423 205 I HN 0.340 nan 8.210 nan 0.000 0.503 206 V N 5.612 125.570 119.914 0.073 0.000 2.630 206 V HA 0.662 4.770 4.120 -0.020 0.000 0.305 206 V C -2.359 173.764 176.094 0.049 0.000 1.046 206 V CA -2.295 60.038 62.300 0.055 0.000 0.934 206 V CB 1.084 32.934 31.823 0.045 0.000 1.003 206 V HN 0.459 nan 8.190 nan 0.000 0.451 207 P HA 0.204 nan 4.420 nan 0.000 0.266 207 P C 0.624 177.943 177.300 0.031 0.000 1.193 207 P CA 0.015 63.135 63.100 0.033 0.000 0.770 207 P CB 0.516 32.232 31.700 0.026 0.000 0.836 208 R N 2.142 122.659 120.500 0.028 0.000 2.107 208 R HA 0.108 4.436 4.340 -0.020 0.000 0.223 208 R C 0.865 177.177 176.300 0.019 0.000 1.138 208 R CA 1.764 57.879 56.100 0.024 0.000 0.900 208 R CB -1.355 28.957 30.300 0.021 0.000 0.814 208 R HN 0.791 nan 8.270 nan 0.000 0.437 209 D N 0.000 120.409 120.400 0.016 0.000 6.856 209 D HA 0.000 4.628 4.640 -0.020 0.000 0.175 209 D CA 0.000 54.008 54.000 0.013 0.000 0.868 209 D CB 0.000 nan 40.800 nan 0.000 0.688 209 D HN 0.000 nan 8.370 nan 0.000 0.683