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 2p8c_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKITAIHLYA IRLPLRNPFV ISYGSYSDMP SIIVKMETDE GIIGYGEGVA DATA SEQUENCE DDHVTGESWE STFHTLKHTL TPALIGQNPM NIEKIHDMMD NTIYGVPTAK DATA SEQUENCE AAIDIACFDI MGKKLNQPVY QLIGGRYHEE FPVTHVLSIA DPENMAEEAA DATA SEQUENCE SMIQKGYQSF KMKVGTNVKE DVKRIEAVRE RVGNDIAIRV DVNQGWKNSA DATA SEQUENCE NTLTALRSLG HLNIDWIEQP VIADDIDAMA HIRSKTDLPL MIDEGLKSSR DATA SEQUENCE EMRQIIKLEA ADKVNIKLMK CGGIYPAVKL AHQAEMAGIE CQVGSMVESS DATA SEQUENCE VASSAGFHVA FSKKIITSVE LTGPLKFTKD IGNLHYDVPF IRLNEKPGLG DATA SEQUENCE IEINEDTLQE LTVFQDIVR 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.271 176.300 -0.048 0.000 1.140 1 M CA 0.000 55.274 55.300 -0.043 0.000 0.988 1 M CB 0.000 32.570 32.600 -0.049 0.000 1.302 2 K N 4.992 125.364 120.400 -0.046 0.000 2.464 2 K HA 0.623 4.950 4.320 0.011 0.000 0.253 2 K C -1.126 175.443 176.600 -0.051 0.000 0.933 2 K CA -0.843 55.415 56.287 -0.049 0.000 0.801 2 K CB 2.723 35.198 32.500 -0.041 0.000 1.271 2 K HN 0.625 nan 8.250 nan 0.000 0.430 3 I N 2.616 123.152 120.570 -0.058 0.000 2.517 3 I HA -0.064 4.112 4.170 0.011 0.000 0.285 3 I C 1.342 177.430 176.117 -0.048 0.000 1.106 3 I CA 0.329 61.594 61.300 -0.058 0.000 1.402 3 I CB 0.721 38.681 38.000 -0.068 0.000 1.399 3 I HN 0.865 nan 8.210 nan 0.000 0.535 4 T N 2.035 116.566 114.554 -0.040 0.000 3.023 4 T HA 0.498 4.855 4.350 0.011 0.000 0.249 4 T C 0.436 175.118 174.700 -0.029 0.000 1.050 4 T CA 0.099 62.180 62.100 -0.031 0.000 1.088 4 T CB 0.542 69.396 68.868 -0.022 0.000 0.946 4 T HN 0.671 nan 8.240 nan 0.000 0.480 5 A N 0.447 123.254 122.820 -0.021 0.000 2.599 5 A HA 0.695 5.022 4.320 0.011 0.000 0.294 5 A C -1.883 175.707 177.584 0.010 0.000 1.055 5 A CA -0.956 51.070 52.037 -0.018 0.000 0.683 5 A CB 0.882 19.884 19.000 0.004 0.000 1.278 5 A HN 0.358 nan 8.150 nan 0.000 0.412 6 I N 2.757 123.311 120.570 -0.026 0.000 2.439 6 I HA 0.307 4.484 4.170 0.011 0.000 0.285 6 I C -0.531 175.563 176.117 -0.039 0.000 1.021 6 I CA -0.330 60.962 61.300 -0.015 0.000 1.091 6 I CB 1.614 39.566 38.000 -0.080 0.000 1.242 6 I HN 0.682 nan 8.210 nan 0.000 0.439 7 H N 6.756 125.739 119.070 -0.144 0.000 2.548 7 H HA 0.512 5.075 4.556 0.011 0.000 0.331 7 H C -0.735 174.403 175.328 -0.317 0.000 1.093 7 H CA -0.577 55.316 56.048 -0.259 0.000 1.367 7 H CB 1.909 31.535 29.762 -0.226 0.000 1.455 7 H HN 0.318 nan 8.280 nan 0.000 0.519 8 L N 4.266 125.282 121.223 -0.345 0.000 2.333 8 L HA 0.326 4.673 4.340 0.011 0.000 0.280 8 L C -1.157 175.585 176.870 -0.213 0.000 1.004 8 L CA -0.768 53.934 54.840 -0.229 0.000 0.820 8 L CB 1.108 42.919 42.059 -0.413 0.000 1.247 8 L HN 0.556 nan 8.230 nan 0.000 0.416 9 Y N 1.525 121.918 120.300 0.156 0.000 2.338 9 Y HA 0.575 5.132 4.550 0.011 0.000 0.333 9 Y C 0.244 176.134 175.900 -0.017 0.000 0.968 9 Y CA -0.848 57.302 58.100 0.084 0.000 1.123 9 Y CB 1.991 40.495 38.460 0.072 0.000 1.165 9 Y HN 0.580 nan 8.280 nan 0.000 0.452 10 A N 5.998 128.684 122.820 -0.224 0.000 2.294 10 A HA 0.682 5.009 4.320 0.011 0.000 0.316 10 A C -0.181 177.380 177.584 -0.038 0.000 1.359 10 A CA -0.423 51.303 52.037 -0.518 0.000 0.956 10 A CB -0.598 17.035 19.000 -2.278 0.000 1.155 10 A HN 0.816 nan 8.150 nan 0.000 0.544 11 I N -0.675 120.061 120.570 0.276 0.000 3.133 11 I HA 0.840 5.017 4.170 0.011 0.000 0.311 11 I C -0.464 175.687 176.117 0.056 0.000 1.072 11 I CA -1.471 59.926 61.300 0.162 0.000 1.015 11 I CB 2.066 40.089 38.000 0.038 0.000 1.233 11 I HN 0.475 nan 8.210 nan 0.000 0.473 12 R N 2.628 123.064 120.500 -0.107 0.000 2.502 12 R HA 0.547 4.894 4.340 0.011 0.000 0.298 12 R C -1.660 174.484 176.300 -0.259 0.000 1.018 12 R CA -0.684 55.258 56.100 -0.263 0.000 0.899 12 R CB 2.115 32.245 30.300 -0.283 0.000 1.181 12 R HN 0.564 nan 8.270 nan 0.000 0.444 13 L N 5.192 126.183 121.223 -0.388 0.000 2.261 13 L HA 0.350 4.696 4.340 0.011 0.000 0.289 13 L C -1.893 174.747 176.870 -0.383 0.000 1.059 13 L CA -1.869 52.599 54.840 -0.620 0.000 0.816 13 L CB 0.821 42.045 42.059 -1.391 0.000 1.191 13 L HN 0.264 nan 8.230 nan 0.000 0.431 14 P HA 0.134 nan 4.420 nan 0.000 0.276 14 P C -0.713 176.717 177.300 0.218 0.000 1.235 14 P CA -0.176 62.936 63.100 0.019 0.000 0.772 14 P CB 1.072 32.772 31.700 0.000 0.000 0.871 15 L N 3.891 125.252 121.223 0.229 0.000 2.334 15 L HA 0.352 4.698 4.340 0.011 0.000 0.277 15 L C 2.331 179.268 176.870 0.111 0.000 1.075 15 L CA -0.542 54.426 54.840 0.214 0.000 0.804 15 L CB 1.057 43.209 42.059 0.155 0.000 1.174 15 L HN 0.410 nan 8.230 nan 0.000 0.438 16 R N 1.637 122.180 120.500 0.070 0.000 2.075 16 R HA 0.008 4.354 4.340 0.011 0.000 0.232 16 R C 0.097 176.424 176.300 0.046 0.000 1.126 16 R CA 1.023 57.152 56.100 0.048 0.000 0.963 16 R CB 0.280 30.597 30.300 0.028 0.000 0.858 16 R HN 0.662 nan 8.270 nan 0.000 0.435 17 N N -0.014 118.716 118.700 0.049 0.000 2.262 17 N HA 0.322 5.069 4.740 0.011 0.000 0.295 17 N C -2.796 172.766 175.510 0.088 0.000 1.161 17 N CA -1.682 51.402 53.050 0.058 0.000 0.767 17 N CB 1.907 40.426 38.487 0.053 0.000 1.499 17 N HN -0.083 nan 8.380 nan 0.000 0.476 18 P HA 0.100 nan 4.420 nan 0.000 0.268 18 P C -0.809 176.593 177.300 0.169 0.000 1.204 18 P CA 0.121 63.289 63.100 0.113 0.000 0.768 18 P CB 0.237 31.970 31.700 0.055 0.000 0.842 19 F N 4.727 124.710 119.950 0.055 0.000 2.404 19 F HA 0.407 4.941 4.527 0.011 0.000 0.354 19 F C -0.790 175.060 175.800 0.082 0.000 1.122 19 F CA -0.711 57.315 58.000 0.043 0.000 1.080 19 F CB 0.759 39.785 39.000 0.044 0.000 1.131 19 F HN -0.029 nan 8.300 nan 0.000 0.471 20 V N 8.283 127.936 119.914 -0.434 0.000 2.407 20 V HA 0.486 4.612 4.120 0.011 0.000 0.291 20 V C 0.016 175.781 176.094 -0.548 0.000 1.018 20 V CA -0.657 61.418 62.300 -0.375 0.000 0.842 20 V CB 1.180 32.869 31.823 -0.224 0.000 0.996 20 V HN 0.701 nan 8.190 nan 0.000 0.426 21 I N 1.160 121.440 120.570 -0.484 0.000 3.206 21 I HA 0.604 4.781 4.170 0.011 0.000 0.313 21 I C 1.394 177.259 176.117 -0.419 0.000 1.103 21 I CA -0.539 60.459 61.300 -0.504 0.000 0.985 21 I CB 1.994 39.634 38.000 -0.600 0.000 1.240 21 I HN 0.408 nan 8.210 nan 0.000 0.464 22 S N 1.269 116.736 115.700 -0.388 0.000 2.389 22 S HA -0.255 4.221 4.470 0.011 0.000 0.231 22 S C 1.411 175.901 174.600 -0.184 0.000 1.052 22 S CA 2.528 60.579 58.200 -0.250 0.000 1.053 22 S CB -0.622 62.469 63.200 -0.180 0.000 0.886 22 S HN 0.805 nan 8.310 nan 0.000 0.456 23 Y N -0.633 119.571 120.300 -0.159 0.000 2.555 23 Y HA 0.686 5.243 4.550 0.011 0.000 0.259 23 Y C 0.495 176.200 175.900 -0.325 0.000 1.179 23 Y CA -0.582 57.373 58.100 -0.241 0.000 1.230 23 Y CB -0.319 37.958 38.460 -0.305 0.000 1.146 23 Y HN 0.234 nan 8.280 nan 0.000 0.526 24 G N -0.625 108.022 108.800 -0.256 0.000 2.387 24 G HA2 0.395 4.362 3.960 0.011 0.000 0.294 24 G HA3 0.395 4.362 3.960 0.011 0.000 0.294 24 G C -1.941 172.721 174.900 -0.397 0.000 1.509 24 G CA -0.631 44.302 45.100 -0.277 0.000 0.806 24 G HN 0.161 nan 8.290 nan 0.000 0.546 25 S N -0.889 114.491 115.700 -0.534 0.000 2.526 25 S HA 0.863 5.339 4.470 0.011 0.000 0.293 25 S C -1.584 172.656 174.600 -0.600 0.000 1.092 25 S CA -0.603 57.362 58.200 -0.393 0.000 0.980 25 S CB 1.003 64.081 63.200 -0.202 0.000 1.048 25 S HN 0.522 nan 8.310 nan 0.000 0.483 26 Y N 1.411 121.758 120.300 0.078 0.000 2.406 26 Y HA 0.465 5.022 4.550 0.011 0.000 0.340 26 Y C 1.002 176.959 175.900 0.096 0.000 0.975 26 Y CA -0.763 57.403 58.100 0.110 0.000 1.056 26 Y CB 2.174 40.742 38.460 0.180 0.000 1.210 26 Y HN 0.633 nan 8.280 nan 0.000 0.448 27 S N 0.707 116.520 115.700 0.187 0.000 2.497 27 S HA 0.095 4.571 4.470 0.011 0.000 0.218 27 S C -0.327 174.349 174.600 0.126 0.000 1.023 27 S CA 0.712 58.985 58.200 0.122 0.000 0.913 27 S CB -0.045 63.192 63.200 0.062 0.000 0.800 27 S HN 0.864 nan 8.310 nan 0.000 0.505 28 D N -0.335 120.148 120.400 0.138 0.000 2.639 28 D HA 0.435 5.082 4.640 0.011 0.000 0.271 28 D C -1.261 175.090 176.300 0.086 0.000 1.254 28 D CA -0.593 53.462 54.000 0.092 0.000 0.810 28 D CB 0.475 41.265 40.800 -0.017 0.000 1.351 28 D HN 0.053 nan 8.370 nan 0.000 0.427 29 M N 0.504 120.110 119.600 0.009 0.000 2.046 29 M HA 0.461 4.948 4.480 0.011 0.000 0.309 29 M C -2.737 173.429 176.300 -0.223 0.000 0.935 29 M CA -2.129 53.144 55.300 -0.044 0.000 0.915 29 M CB 2.116 34.775 32.600 0.099 0.000 1.474 29 M HN 0.111 nan 8.290 nan 0.000 0.415 30 P HA 0.229 nan 4.420 nan 0.000 0.271 30 P C -1.133 176.008 177.300 -0.264 0.000 1.220 30 P CA -0.128 62.548 63.100 -0.707 0.000 0.768 30 P CB 0.926 31.935 31.700 -1.151 0.000 0.848 31 S N 3.157 118.834 115.700 -0.039 0.000 2.564 31 S HA 0.650 5.126 4.470 0.011 0.000 0.274 31 S C -1.352 173.453 174.600 0.343 0.000 1.124 31 S CA -0.697 57.602 58.200 0.167 0.000 0.869 31 S CB 0.637 63.848 63.200 0.019 0.000 1.105 31 S HN 0.098 nan 8.310 nan 0.000 0.472 32 I N 4.511 125.243 120.570 0.269 0.000 2.362 32 I HA 0.453 4.630 4.170 0.011 0.000 0.289 32 I C -0.547 175.678 176.117 0.182 0.000 0.994 32 I CA -0.708 60.726 61.300 0.224 0.000 1.158 32 I CB 1.294 39.404 38.000 0.183 0.000 1.315 32 I HN 0.560 nan 8.210 nan 0.000 0.451 33 I N 6.856 127.559 120.570 0.222 0.000 2.392 33 I HA 0.406 4.583 4.170 0.011 0.000 0.295 33 I C 0.141 176.443 176.117 0.308 0.000 0.985 33 I CA -0.812 60.633 61.300 0.242 0.000 1.221 33 I CB 1.975 40.102 38.000 0.212 0.000 1.366 33 I HN 0.079 nan 8.210 nan 0.000 0.467 34 V N 6.351 126.406 119.914 0.236 0.000 2.417 34 V HA 0.367 4.493 4.120 0.011 0.000 0.291 34 V C 0.091 176.276 176.094 0.151 0.000 1.024 34 V CA -0.844 61.555 62.300 0.166 0.000 0.861 34 V CB 2.060 33.922 31.823 0.064 0.000 0.985 34 V HN 0.645 nan 8.190 nan 0.000 0.436 35 K N 5.838 126.315 120.400 0.127 0.000 2.464 35 K HA 0.528 4.854 4.320 0.011 0.000 0.252 35 K C -0.711 175.811 176.600 -0.130 0.000 1.000 35 K CA -0.486 55.722 56.287 -0.132 0.000 0.951 35 K CB 1.055 33.540 32.500 -0.024 0.000 1.183 35 K HN 0.738 nan 8.250 nan 0.000 0.445 36 M N 4.234 123.715 119.600 -0.198 0.000 2.113 36 M HA 0.211 4.698 4.480 0.011 0.000 0.352 36 M C -0.964 175.251 176.300 -0.141 0.000 1.170 36 M CA -0.033 55.192 55.300 -0.124 0.000 1.053 36 M CB 0.801 33.336 32.600 -0.109 0.000 1.601 36 M HN 0.533 nan 8.290 nan 0.000 0.459 37 E N 2.647 122.800 120.200 -0.079 0.000 2.202 37 E HA 0.528 4.885 4.350 0.011 0.000 0.272 37 E C -0.664 175.903 176.600 -0.055 0.000 0.951 37 E CA -0.705 55.653 56.400 -0.070 0.000 0.813 37 E CB 1.955 31.640 29.700 -0.024 0.000 1.151 37 E HN 0.697 nan 8.360 nan 0.000 0.398 38 T N -2.066 112.456 114.554 -0.053 0.000 2.916 38 T HA 0.145 4.502 4.350 0.011 0.000 0.292 38 T C 0.609 175.287 174.700 -0.035 0.000 1.064 38 T CA -0.847 61.225 62.100 -0.047 0.000 1.011 38 T CB 1.288 70.124 68.868 -0.054 0.000 1.152 38 T HN 0.469 nan 8.240 nan 0.000 0.510 39 D N 0.294 120.674 120.400 -0.033 0.000 2.263 39 D HA -0.153 4.493 4.640 0.011 0.000 0.208 39 D C 1.059 177.345 176.300 -0.024 0.000 0.971 39 D CA 1.049 55.034 54.000 -0.026 0.000 0.867 39 D CB -0.276 40.509 40.800 -0.026 0.000 0.929 39 D HN 0.837 nan 8.370 nan 0.000 0.492 40 E N -0.424 119.760 120.200 -0.027 0.000 2.489 40 E HA 0.246 4.603 4.350 0.011 0.000 0.193 40 E C 1.176 177.762 176.600 -0.023 0.000 1.057 40 E CA 0.291 56.677 56.400 -0.024 0.000 0.866 40 E CB 0.102 29.786 29.700 -0.026 0.000 0.916 40 E HN 0.480 nan 8.360 nan 0.000 0.500 41 G N 1.541 110.326 108.800 -0.025 0.000 2.179 41 G HA2 -0.243 3.724 3.960 0.011 0.000 0.260 41 G HA3 -0.243 3.724 3.960 0.011 0.000 0.260 41 G C 0.304 175.185 174.900 -0.030 0.000 0.977 41 G CA -0.134 44.952 45.100 -0.024 0.000 0.641 41 G HN 0.178 nan 8.290 nan 0.000 0.533 42 I N 1.395 121.944 120.570 -0.036 0.000 2.529 42 I HA 0.425 4.602 4.170 0.011 0.000 0.284 42 I C 0.948 177.025 176.117 -0.065 0.000 1.082 42 I CA -0.840 60.435 61.300 -0.041 0.000 1.406 42 I CB 0.799 38.775 38.000 -0.039 0.000 1.405 42 I HN 0.055 nan 8.210 nan 0.000 0.548 43 I N 4.499 125.024 120.570 -0.074 0.000 2.433 43 I HA 0.579 4.755 4.170 0.011 0.000 0.292 43 I C 0.468 176.484 176.117 -0.168 0.000 1.001 43 I CA -0.397 60.811 61.300 -0.154 0.000 1.119 43 I CB 2.120 40.015 38.000 -0.176 0.000 1.289 43 I HN 0.642 nan 8.210 nan 0.000 0.438 44 G N 4.685 113.335 108.800 -0.251 0.000 2.482 44 G HA2 0.665 4.632 3.960 0.011 0.000 0.317 44 G HA3 0.665 4.632 3.960 0.011 0.000 0.317 44 G C -1.805 172.910 174.900 -0.308 0.000 1.241 44 G CA -0.319 44.681 45.100 -0.166 0.000 0.967 44 G HN 0.364 nan 8.290 nan 0.000 0.482 45 Y N -0.051 120.255 120.300 0.010 0.000 2.393 45 Y HA 0.677 5.234 4.550 0.011 0.000 0.341 45 Y C 0.799 176.721 175.900 0.037 0.000 0.988 45 Y CA -0.227 57.886 58.100 0.021 0.000 1.078 45 Y CB 2.770 41.233 38.460 0.006 0.000 1.203 45 Y HN 0.787 nan 8.280 nan 0.000 0.453 46 G N 1.214 110.128 108.800 0.190 0.000 2.658 46 G HA2 0.643 4.609 3.960 0.011 0.000 0.292 46 G HA3 0.643 4.609 3.960 0.011 0.000 0.292 46 G C -1.904 173.080 174.900 0.140 0.000 1.320 46 G CA -0.788 44.395 45.100 0.139 0.000 0.933 46 G HN 0.541 nan 8.290 nan 0.000 0.476 47 E N -0.993 119.274 120.200 0.112 0.000 2.372 47 E HA 0.590 4.947 4.350 0.011 0.000 0.279 47 E C -1.015 175.640 176.600 0.092 0.000 0.946 47 E CA -1.062 55.400 56.400 0.104 0.000 0.769 47 E CB 2.055 31.809 29.700 0.090 0.000 1.230 47 E HN 0.861 nan 8.360 nan 0.000 0.442 48 G N 1.959 110.819 108.800 0.101 0.000 2.805 48 G HA2 0.463 4.429 3.960 0.011 0.000 0.283 48 G HA3 0.463 4.429 3.960 0.011 0.000 0.283 48 G C -1.243 173.727 174.900 0.117 0.000 1.508 48 G CA -0.361 44.799 45.100 0.100 0.000 1.042 48 G HN 0.296 nan 8.290 nan 0.000 0.543 49 V N 2.532 122.500 119.914 0.091 0.000 2.318 49 V HA 0.595 4.722 4.120 0.011 0.000 0.271 49 V C 0.747 176.893 176.094 0.086 0.000 1.030 49 V CA -0.721 61.629 62.300 0.084 0.000 0.844 49 V CB 0.893 32.744 31.823 0.046 0.000 1.015 49 V HN 0.953 nan 8.190 nan 0.000 0.460 50 A N 3.678 126.573 122.820 0.124 0.000 2.366 50 A HA 0.498 4.825 4.320 0.011 0.000 0.272 50 A C -0.025 177.625 177.584 0.110 0.000 1.135 50 A CA -0.271 51.837 52.037 0.120 0.000 0.804 50 A CB 0.359 19.453 19.000 0.157 0.000 1.064 50 A HN 0.742 nan 8.150 nan 0.000 0.499 51 D N 2.226 122.684 120.400 0.098 0.000 2.460 51 D HA 0.256 4.902 4.640 0.011 0.000 0.232 51 D C 0.029 176.367 176.300 0.063 0.000 1.079 51 D CA -0.349 53.729 54.000 0.130 0.000 0.864 51 D CB 0.858 41.757 40.800 0.165 0.000 1.048 51 D HN 0.481 nan 8.370 nan 0.000 0.523 52 D N 1.388 121.777 120.400 -0.017 0.000 2.149 52 D HA -0.217 4.429 4.640 0.011 0.000 0.194 52 D C 1.515 177.688 176.300 -0.212 0.000 1.001 52 D CA 1.373 55.283 54.000 -0.150 0.000 0.849 52 D CB 0.005 40.634 40.800 -0.285 0.000 0.939 52 D HN 0.580 nan 8.370 nan 0.000 0.449 53 H N -0.627 118.428 119.070 -0.024 0.000 2.521 53 H HA 0.036 4.599 4.556 0.011 0.000 0.286 53 H C 1.836 177.037 175.328 -0.212 0.000 1.034 53 H CA 0.623 56.545 56.048 -0.210 0.000 1.278 53 H CB 0.179 29.591 29.762 -0.582 0.000 1.386 53 H HN 0.160 nan 8.280 nan 0.000 0.567 54 V N 0.046 119.953 119.914 -0.011 0.000 2.806 54 V HA -0.055 4.071 4.120 0.011 0.000 0.239 54 V C 2.183 178.282 176.094 0.008 0.000 1.113 54 V CA 1.677 63.977 62.300 -0.000 0.000 1.137 54 V CB 0.178 32.032 31.823 0.051 0.000 0.865 54 V HN 0.495 nan 8.190 nan 0.000 0.482 55 T N -2.812 111.752 114.554 0.016 0.000 3.044 55 T HA 0.375 4.732 4.350 0.011 0.000 0.260 55 T C 1.392 176.104 174.700 0.020 0.000 1.019 55 T CA 0.709 62.820 62.100 0.017 0.000 0.921 55 T CB 0.754 69.636 68.868 0.023 0.000 1.053 55 T HN 1.022 nan 8.240 nan 0.000 0.533 56 G N 1.193 110.001 108.800 0.012 0.000 2.176 56 G HA2 -0.201 3.765 3.960 0.011 0.000 0.252 56 G HA3 -0.201 3.765 3.960 0.011 0.000 0.252 56 G C -0.403 174.519 174.900 0.036 0.000 1.024 56 G CA 0.095 45.206 45.100 0.018 0.000 0.755 56 G HN 0.675 nan 8.290 nan 0.000 0.507 57 E N -0.191 120.035 120.200 0.043 0.000 2.238 57 E HA 0.660 5.016 4.350 0.011 0.000 0.267 57 E C 0.133 176.789 176.600 0.095 0.000 0.887 57 E CA -0.214 56.230 56.400 0.074 0.000 0.769 57 E CB 1.906 31.654 29.700 0.079 0.000 1.187 57 E HN 0.458 nan 8.360 nan 0.000 0.416 58 S N 0.696 116.478 115.700 0.136 0.000 2.715 58 S HA 0.260 4.737 4.470 0.011 0.000 0.307 58 S C 0.177 174.950 174.600 0.288 0.000 1.119 58 S CA -0.841 57.474 58.200 0.192 0.000 0.937 58 S CB 1.011 64.320 63.200 0.181 0.000 1.150 58 S HN 0.809 nan 8.310 nan 0.000 0.521 59 W N 1.615 122.989 121.300 0.123 0.000 2.333 59 W HA -0.079 4.588 4.660 0.011 0.000 0.316 59 W C 1.764 178.413 176.519 0.218 0.000 1.215 59 W CA 2.220 59.649 57.345 0.140 0.000 1.278 59 W CB -0.863 28.669 29.460 0.120 0.000 1.154 59 W HN 0.918 nan 8.180 nan 0.000 0.486 60 E N -0.124 120.245 120.200 0.282 0.000 2.072 60 E HA -0.188 4.169 4.350 0.011 0.000 0.191 60 E C 2.467 179.257 176.600 0.317 0.000 0.985 60 E CA 2.229 58.748 56.400 0.197 0.000 0.801 60 E CB -0.849 28.975 29.700 0.208 0.000 0.750 60 E HN 0.306 nan 8.360 nan 0.000 0.452 61 S N -0.243 115.609 115.700 0.255 0.000 2.402 61 S HA -0.145 4.332 4.470 0.011 0.000 0.229 61 S C 2.016 176.742 174.600 0.210 0.000 1.021 61 S CA 1.505 59.842 58.200 0.229 0.000 0.974 61 S CB -0.617 62.676 63.200 0.155 0.000 0.800 61 S HN 0.159 nan 8.310 nan 0.000 0.484 62 T N 1.514 116.179 114.554 0.185 0.000 2.777 62 T HA 0.046 4.403 4.350 0.011 0.000 0.266 62 T C 1.246 176.000 174.700 0.089 0.000 1.040 62 T CA 1.307 63.486 62.100 0.133 0.000 1.141 62 T CB -0.595 68.360 68.868 0.145 0.000 0.868 62 T HN 0.482 nan 8.240 nan 0.000 0.444 63 F N 1.866 121.782 119.950 -0.056 0.000 2.095 63 F HA -0.222 4.312 4.527 0.011 0.000 0.298 63 F C 2.519 178.186 175.800 -0.221 0.000 1.104 63 F CA 1.605 59.496 58.000 -0.182 0.000 1.232 63 F CB -0.296 38.544 39.000 -0.267 0.000 0.987 63 F HN 0.271 nan 8.300 nan 0.000 0.475 64 H N -1.143 118.030 119.070 0.172 0.000 2.428 64 H HA -0.055 4.507 4.556 0.011 0.000 0.296 64 H C 2.222 177.590 175.328 0.066 0.000 1.062 64 H CA 1.718 57.849 56.048 0.138 0.000 1.350 64 H CB -0.700 29.234 29.762 0.287 0.000 1.403 64 H HN 0.274 nan 8.280 nan 0.000 0.533 65 T N 1.410 116.048 114.554 0.140 0.000 2.821 65 T HA -0.062 4.295 4.350 0.011 0.000 0.267 65 T C 2.435 177.124 174.700 -0.019 0.000 1.046 65 T CA 0.564 62.713 62.100 0.081 0.000 1.139 65 T CB -0.199 68.712 68.868 0.073 0.000 0.871 65 T HN 0.158 nan 8.240 nan 0.000 0.454 66 L N 0.572 121.729 121.223 -0.110 0.000 2.027 66 L HA -0.064 4.283 4.340 0.011 0.000 0.206 66 L C 2.707 179.413 176.870 -0.274 0.000 1.074 66 L CA 1.394 56.122 54.840 -0.187 0.000 0.745 66 L CB -0.391 41.523 42.059 -0.241 0.000 0.898 66 L HN 0.182 nan 8.230 nan 0.000 0.433 67 K N -0.908 119.222 120.400 -0.451 0.000 2.002 67 K HA -0.183 4.144 4.320 0.011 0.000 0.209 67 K C 2.146 178.480 176.600 -0.444 0.000 1.048 67 K CA 1.436 57.380 56.287 -0.570 0.000 0.930 67 K CB -0.006 31.963 32.500 -0.885 0.000 0.714 67 K HN 0.408 nan 8.250 nan 0.000 0.438 68 H N -1.209 117.817 119.070 -0.074 0.000 2.486 68 H HA 0.078 4.640 4.556 0.011 0.000 0.287 68 H C 1.717 177.027 175.328 -0.030 0.000 1.010 68 H CA 1.312 57.342 56.048 -0.030 0.000 1.324 68 H CB 0.478 30.249 29.762 0.015 0.000 1.446 68 H HN 0.244 nan 8.280 nan 0.000 0.537 69 T N 0.710 115.309 114.554 0.075 0.000 3.044 69 T HA 0.137 4.494 4.350 0.011 0.000 0.237 69 T C 2.362 177.060 174.700 -0.002 0.000 1.001 69 T CA 0.125 62.249 62.100 0.041 0.000 1.160 69 T CB 0.129 69.029 68.868 0.053 0.000 0.889 69 T HN 0.038 nan 8.240 nan 0.000 0.442 70 L N 1.336 122.541 121.223 -0.029 0.000 2.145 70 L HA 0.031 4.377 4.340 0.011 0.000 0.201 70 L C 3.096 179.924 176.870 -0.069 0.000 1.075 70 L CA 1.379 56.191 54.840 -0.046 0.000 0.773 70 L CB -0.941 41.088 42.059 -0.050 0.000 0.936 70 L HN 0.393 nan 8.230 nan 0.000 0.451 71 T N -2.456 112.040 114.554 -0.098 0.000 2.821 71 T HA -0.045 4.312 4.350 0.011 0.000 0.267 71 T C -0.382 174.264 174.700 -0.090 0.000 1.046 71 T CA 0.699 62.734 62.100 -0.107 0.000 1.139 71 T CB -1.752 67.028 68.868 -0.147 0.000 0.871 71 T HN 0.163 nan 8.240 nan 0.000 0.454 72 P HA -0.096 nan 4.420 nan 0.000 0.215 72 P C 1.604 178.874 177.300 -0.050 0.000 1.157 72 P CA 1.864 64.927 63.100 -0.061 0.000 0.874 72 P CB -0.380 31.295 31.700 -0.042 0.000 0.790 73 A N -0.931 121.862 122.820 -0.044 0.000 2.209 73 A HA 0.009 4.336 4.320 0.011 0.000 0.212 73 A C 2.300 179.855 177.584 -0.049 0.000 1.158 73 A CA 0.655 52.669 52.037 -0.039 0.000 0.742 73 A CB -1.280 17.702 19.000 -0.030 0.000 0.790 73 A HN 0.160 nan 8.150 nan 0.000 0.472 74 L N -0.044 121.143 121.223 -0.061 0.000 2.375 74 L HA 0.098 4.445 4.340 0.011 0.000 0.215 74 L C 0.099 176.930 176.870 -0.066 0.000 1.108 74 L CA -0.249 54.549 54.840 -0.070 0.000 0.830 74 L CB -0.265 41.743 42.059 -0.084 0.000 0.959 74 L HN 0.201 nan 8.230 nan 0.000 0.457 75 I N 1.508 122.041 120.570 -0.061 0.000 2.662 75 I HA 0.013 4.190 4.170 0.011 0.000 0.285 75 I C 1.421 177.509 176.117 -0.049 0.000 1.161 75 I CA 1.267 62.533 61.300 -0.056 0.000 1.415 75 I CB -0.283 37.685 38.000 -0.053 0.000 1.385 75 I HN 0.399 nan 8.210 nan 0.000 0.552 76 G N 5.264 114.035 108.800 -0.048 0.000 2.259 76 G HA2 -0.173 3.794 3.960 0.011 0.000 0.217 76 G HA3 -0.173 3.794 3.960 0.011 0.000 0.217 76 G C 0.392 175.263 174.900 -0.047 0.000 1.001 76 G CA -0.511 44.563 45.100 -0.043 0.000 0.627 76 G HN 0.508 nan 8.290 nan 0.000 0.501 77 Q N 0.647 120.413 119.800 -0.056 0.000 2.368 77 Q HA 0.334 4.681 4.340 0.011 0.000 0.237 77 Q C -0.024 175.933 176.000 -0.072 0.000 0.987 77 Q CA -0.469 55.296 55.803 -0.063 0.000 0.896 77 Q CB 0.734 29.428 28.738 -0.072 0.000 1.241 77 Q HN 0.363 nan 8.270 nan 0.000 0.485 78 N N 1.797 120.451 118.700 -0.076 0.000 2.422 78 N HA 0.136 4.883 4.740 0.011 0.000 0.264 78 N C -2.035 173.406 175.510 -0.114 0.000 1.063 78 N CA -1.774 51.225 53.050 -0.084 0.000 0.959 78 N CB 1.163 39.605 38.487 -0.076 0.000 1.087 78 N HN 0.104 nan 8.380 nan 0.000 0.483 79 P HA -0.058 nan 4.420 nan 0.000 0.219 79 P C 1.263 178.431 177.300 -0.220 0.000 1.146 79 P CA 1.362 64.364 63.100 -0.163 0.000 0.808 79 P CB 0.234 31.849 31.700 -0.142 0.000 0.779 80 M N -1.959 117.529 119.600 -0.185 0.000 2.492 80 M HA -0.024 4.462 4.480 0.011 0.000 0.262 80 M C 0.187 176.357 176.300 -0.216 0.000 1.090 80 M CA 0.866 56.040 55.300 -0.210 0.000 1.110 80 M CB -0.445 32.073 32.600 -0.137 0.000 1.407 80 M HN -0.146 nan 8.290 nan 0.000 0.470 81 N N 1.492 120.085 118.700 -0.180 0.000 3.245 81 N HA 0.062 4.809 4.740 0.011 0.000 0.296 81 N C 0.749 176.132 175.510 -0.211 0.000 1.254 81 N CA 0.088 53.042 53.050 -0.160 0.000 1.190 81 N CB 0.355 38.778 38.487 -0.106 0.000 1.460 81 N HN 0.214 nan 8.380 nan 0.000 0.538 82 I N 0.989 121.364 120.570 -0.325 0.000 2.226 82 I HA -0.232 3.944 4.170 0.011 0.000 0.245 82 I C 2.189 178.106 176.117 -0.333 0.000 1.100 82 I CA 1.508 62.565 61.300 -0.406 0.000 1.374 82 I CB 0.058 37.655 38.000 -0.672 0.000 1.057 82 I HN 0.316 nan 8.210 nan 0.000 0.413 83 E N 0.735 120.710 120.200 -0.375 0.000 2.051 83 E HA -0.302 4.055 4.350 0.011 0.000 0.192 83 E C 2.321 178.936 176.600 0.025 0.000 0.991 83 E CA 1.935 58.282 56.400 -0.088 0.000 0.799 83 E CB -0.345 29.381 29.700 0.045 0.000 0.748 83 E HN 0.466 nan 8.360 nan 0.000 0.449 84 K N 0.054 120.435 120.400 -0.032 0.000 2.026 84 K HA -0.120 4.206 4.320 0.011 0.000 0.208 84 K C 2.209 178.795 176.600 -0.023 0.000 1.048 84 K CA 1.672 57.950 56.287 -0.016 0.000 0.929 84 K CB -0.253 32.224 32.500 -0.038 0.000 0.713 84 K HN 0.208 nan 8.250 nan 0.000 0.439 85 I N 0.603 121.128 120.570 -0.076 0.000 2.208 85 I HA -0.320 3.856 4.170 0.011 0.000 0.245 85 I C 2.397 178.448 176.117 -0.110 0.000 1.097 85 I CA 1.236 62.465 61.300 -0.118 0.000 1.363 85 I CB -0.392 37.490 38.000 -0.196 0.000 1.051 85 I HN 0.364 nan 8.210 nan 0.000 0.413 86 H N -0.213 118.843 119.070 -0.023 0.000 2.389 86 H HA -0.185 4.378 4.556 0.012 0.000 0.299 86 H C 1.779 177.133 175.328 0.043 0.000 1.081 86 H CA 1.900 57.970 56.048 0.037 0.000 1.345 86 H CB -0.166 29.666 29.762 0.117 0.000 1.393 86 H HN 0.368 nan 8.280 nan 0.000 0.520 87 D N 0.296 120.786 120.400 0.149 0.000 2.117 87 D HA -0.120 4.526 4.640 0.011 0.000 0.198 87 D C 2.337 178.673 176.300 0.060 0.000 0.982 87 D CA 0.922 54.983 54.000 0.102 0.000 0.828 87 D CB -0.014 40.834 40.800 0.080 0.000 0.967 87 D HN 0.211 nan 8.370 nan 0.000 0.464 88 M N -0.729 118.888 119.600 0.028 0.000 2.117 88 M HA -0.137 4.349 4.480 0.011 0.000 0.262 88 M C 2.355 178.660 176.300 0.008 0.000 1.065 88 M CA 1.276 56.580 55.300 0.007 0.000 1.114 88 M CB -0.224 32.364 32.600 -0.019 0.000 1.361 88 M HN 0.121 nan 8.290 nan 0.000 0.408 89 M N -0.226 119.373 119.600 -0.003 0.000 2.175 89 M HA -0.196 4.291 4.480 0.011 0.000 0.264 89 M C 1.320 177.644 176.300 0.040 0.000 1.063 89 M CA 1.295 56.595 55.300 -0.000 0.000 1.119 89 M CB -0.586 31.991 32.600 -0.038 0.000 1.377 89 M HN 0.160 nan 8.290 nan 0.000 0.415 90 D N 0.251 120.692 120.400 0.069 0.000 2.178 90 D HA -0.093 4.554 4.640 0.011 0.000 0.202 90 D C 1.563 177.915 176.300 0.087 0.000 0.974 90 D CA 0.957 55.008 54.000 0.086 0.000 0.841 90 D CB -0.446 40.415 40.800 0.101 0.000 0.953 90 D HN 0.283 nan 8.370 nan 0.000 0.478 91 N N -0.336 118.404 118.700 0.067 0.000 2.457 91 N HA -0.038 4.709 4.740 0.011 0.000 0.180 91 N C 1.470 177.011 175.510 0.052 0.000 1.050 91 N CA 0.647 53.732 53.050 0.059 0.000 0.906 91 N CB 0.014 38.527 38.487 0.043 0.000 0.968 91 N HN 0.151 nan 8.380 nan 0.000 0.445 92 T N 0.271 114.852 114.554 0.046 0.000 2.939 92 T HA 0.214 4.571 4.350 0.011 0.000 0.254 92 T C 0.917 175.650 174.700 0.055 0.000 1.041 92 T CA 0.391 62.514 62.100 0.039 0.000 1.142 92 T CB 0.725 69.607 68.868 0.023 0.000 0.874 92 T HN 0.131 nan 8.240 nan 0.000 0.452 93 I N 0.034 120.647 120.570 0.073 0.000 2.743 93 I HA 0.387 4.564 4.170 0.011 0.000 0.292 93 I C -1.764 174.437 176.117 0.140 0.000 1.343 93 I CA -1.352 60.007 61.300 0.100 0.000 1.038 93 I CB 1.871 39.916 38.000 0.074 0.000 1.311 93 I HN 0.071 nan 8.210 nan 0.000 0.426 94 Y N 7.550 127.868 120.300 0.031 0.000 2.346 94 Y HA 0.572 5.128 4.550 0.010 0.000 0.330 94 Y C 0.899 176.821 175.900 0.037 0.000 1.178 94 Y CA 1.652 59.772 58.100 0.034 0.000 1.331 94 Y CB 0.981 39.458 38.460 0.027 0.000 1.253 94 Y HN 0.947 nan 8.280 nan 0.000 0.529 95 G N 2.521 111.035 108.800 -0.477 0.000 2.536 95 G HA2 -0.257 3.709 3.960 0.011 0.000 0.280 95 G HA3 -0.257 3.709 3.960 0.011 0.000 0.280 95 G C 0.362 175.203 174.900 -0.098 0.000 1.152 95 G CA 0.992 45.897 45.100 -0.325 0.000 0.970 95 G HN 2.151 nan 8.290 nan 0.000 0.549 96 V N -3.180 116.717 119.914 -0.029 0.000 5.482 96 V HA -0.212 3.914 4.120 0.011 0.000 0.262 96 V C 0.136 176.238 176.094 0.013 0.000 0.664 96 V CA 2.208 64.515 62.300 0.013 0.000 0.609 96 V CB -2.055 29.789 31.823 0.036 0.000 0.306 96 V HN 1.194 nan 8.190 nan 0.000 0.731 97 P HA -0.144 nan 4.420 nan 0.000 0.216 97 P C 1.581 178.908 177.300 0.044 0.000 1.150 97 P CA 2.281 65.393 63.100 0.019 0.000 0.837 97 P CB 0.052 31.752 31.700 0.000 0.000 0.786 98 T N 0.172 114.753 114.554 0.045 0.000 2.746 98 T HA -0.063 4.294 4.350 0.011 0.000 0.267 98 T C 2.105 176.841 174.700 0.061 0.000 1.039 98 T CA 1.753 63.889 62.100 0.059 0.000 1.142 98 T CB -0.790 68.120 68.868 0.070 0.000 0.866 98 T HN 0.102 nan 8.240 nan 0.000 0.444 99 A N 1.680 124.531 122.820 0.052 0.000 1.902 99 A HA -0.106 4.221 4.320 0.011 0.000 0.217 99 A C 2.242 179.841 177.584 0.025 0.000 1.181 99 A CA 1.539 53.598 52.037 0.036 0.000 0.623 99 A CB -0.407 18.610 19.000 0.028 0.000 0.818 99 A HN 0.450 nan 8.150 nan 0.000 0.443 100 K N -0.271 120.149 120.400 0.034 0.000 2.097 100 K HA -0.017 4.310 4.320 0.011 0.000 0.205 100 K C 2.257 178.895 176.600 0.064 0.000 1.050 100 K CA 0.989 57.295 56.287 0.032 0.000 0.938 100 K CB -0.296 32.247 32.500 0.072 0.000 0.718 100 K HN 0.445 nan 8.250 nan 0.000 0.442 101 A N 1.613 124.488 122.820 0.092 0.000 1.902 101 A HA -0.128 4.198 4.320 0.011 0.000 0.217 101 A C 2.392 180.032 177.584 0.093 0.000 1.181 101 A CA 1.799 53.904 52.037 0.113 0.000 0.623 101 A CB -0.723 18.332 19.000 0.090 0.000 0.818 101 A HN 0.321 nan 8.150 nan 0.000 0.443 102 A N -0.024 122.837 122.820 0.068 0.000 1.917 102 A HA -0.126 4.201 4.320 0.011 0.000 0.219 102 A C 2.030 179.642 177.584 0.045 0.000 1.182 102 A CA 1.803 53.878 52.037 0.063 0.000 0.633 102 A CB -0.480 18.551 19.000 0.052 0.000 0.819 102 A HN 0.424 nan 8.150 nan 0.000 0.448 103 I N 0.272 120.848 120.570 0.011 0.000 2.233 103 I HA -0.167 4.010 4.170 0.011 0.000 0.243 103 I C 2.336 178.445 176.117 -0.013 0.000 1.093 103 I CA 1.713 62.995 61.300 -0.029 0.000 1.380 103 I CB -1.389 36.560 38.000 -0.084 0.000 1.067 103 I HN 0.489 nan 8.210 nan 0.000 0.413 104 D N 1.458 121.870 120.400 0.020 0.000 2.116 104 D HA -0.222 4.425 4.640 0.011 0.000 0.193 104 D C 2.260 178.714 176.300 0.258 0.000 0.998 104 D CA 1.556 55.638 54.000 0.137 0.000 0.836 104 D CB 0.005 40.999 40.800 0.323 0.000 0.951 104 D HN 0.339 nan 8.370 nan 0.000 0.449 105 I N 1.121 121.817 120.570 0.209 0.000 2.226 105 I HA -0.243 3.933 4.170 0.011 0.000 0.245 105 I C 2.802 179.021 176.117 0.170 0.000 1.100 105 I CA 1.115 62.542 61.300 0.211 0.000 1.374 105 I CB -0.325 37.759 38.000 0.141 0.000 1.057 105 I HN 0.012 nan 8.210 nan 0.000 0.413 106 A N -0.115 122.764 122.820 0.098 0.000 1.933 106 A HA -0.232 4.095 4.320 0.011 0.000 0.218 106 A C 2.445 180.033 177.584 0.006 0.000 1.175 106 A CA 1.818 53.881 52.037 0.044 0.000 0.628 106 A CB -1.208 17.790 19.000 -0.004 0.000 0.814 106 A HN 0.549 nan 8.150 nan 0.000 0.444 107 C N -1.969 117.317 119.300 -0.024 0.000 2.429 107 C HA -0.068 4.399 4.460 0.011 0.000 0.277 107 C C 2.398 177.296 174.990 -0.153 0.000 1.262 107 C CA 0.850 59.789 59.018 -0.132 0.000 1.733 107 C CB -1.683 25.916 27.740 -0.236 0.000 2.010 107 C HN 0.630 nan 8.230 nan 0.000 0.483 108 F N 1.108 121.044 119.950 -0.023 0.000 2.186 108 F HA -0.090 4.444 4.527 0.011 0.000 0.299 108 F C 2.120 177.891 175.800 -0.049 0.000 1.090 108 F CA 2.006 59.990 58.000 -0.027 0.000 1.307 108 F CB -0.620 38.377 39.000 -0.005 0.000 1.019 108 F HN 0.203 nan 8.300 nan 0.000 0.489 109 D N 0.402 120.882 120.400 0.134 0.000 2.117 109 D HA -0.179 4.468 4.640 0.011 0.000 0.197 109 D C 2.214 178.526 176.300 0.021 0.000 0.987 109 D CA 1.373 55.409 54.000 0.061 0.000 0.829 109 D CB -0.205 40.644 40.800 0.082 0.000 0.961 109 D HN 0.270 nan 8.370 nan 0.000 0.460 110 I N -0.091 120.475 120.570 -0.008 0.000 2.252 110 I HA -0.218 3.959 4.170 0.011 0.000 0.245 110 I C 2.583 178.675 176.117 -0.042 0.000 1.102 110 I CA 0.725 62.002 61.300 -0.039 0.000 1.385 110 I CB -0.240 37.718 38.000 -0.069 0.000 1.064 110 I HN 0.135 nan 8.210 nan 0.000 0.414 111 M N 0.501 120.067 119.600 -0.056 0.000 2.108 111 M HA -0.179 4.308 4.480 0.011 0.000 0.261 111 M C 2.190 178.481 176.300 -0.015 0.000 1.066 111 M CA 2.297 57.564 55.300 -0.055 0.000 1.107 111 M CB -0.487 32.056 32.600 -0.096 0.000 1.356 111 M HN 0.314 nan 8.290 nan 0.000 0.406 112 G N 0.245 109.049 108.800 0.006 0.000 2.421 112 G HA2 -0.216 3.750 3.960 0.011 0.000 0.216 112 G HA3 -0.216 3.750 3.960 0.011 0.000 0.216 112 G C 1.513 176.401 174.900 -0.020 0.000 1.171 112 G CA 0.907 46.000 45.100 -0.012 0.000 0.775 112 G HN 0.451 nan 8.290 nan 0.000 0.543 113 K N 0.237 120.628 120.400 -0.015 0.000 2.057 113 K HA -0.059 4.268 4.320 0.011 0.000 0.207 113 K C 2.412 179.003 176.600 -0.015 0.000 1.049 113 K CA 1.349 57.629 56.287 -0.012 0.000 0.931 113 K CB -0.086 32.411 32.500 -0.004 0.000 0.714 113 K HN 0.195 nan 8.250 nan 0.000 0.440 114 K N 1.637 122.025 120.400 -0.021 0.000 2.057 114 K HA -0.097 4.230 4.320 0.011 0.000 0.207 114 K C 1.505 178.094 176.600 -0.018 0.000 1.049 114 K CA 1.423 57.697 56.287 -0.023 0.000 0.931 114 K CB -0.125 32.355 32.500 -0.032 0.000 0.714 114 K HN 0.086 nan 8.250 nan 0.000 0.440 115 L N 0.223 121.436 121.223 -0.017 0.000 2.592 115 L HA 0.163 4.510 4.340 0.011 0.000 0.227 115 L C 0.173 177.035 176.870 -0.013 0.000 1.127 115 L CA 0.014 54.847 54.840 -0.012 0.000 0.884 115 L CB -0.682 41.373 42.059 -0.007 0.000 1.065 115 L HN 0.332 nan 8.230 nan 0.000 0.457 116 N N 1.489 120.179 118.700 -0.016 0.000 2.725 116 N HA -0.193 4.554 4.740 0.011 0.000 0.251 116 N C -0.648 174.847 175.510 -0.026 0.000 1.031 116 N CA 0.607 53.647 53.050 -0.017 0.000 0.720 116 N CB -0.314 38.166 38.487 -0.011 0.000 0.930 116 N HN 0.334 nan 8.380 nan 0.000 0.543 117 Q N -0.867 118.908 119.800 -0.041 0.000 2.416 117 Q HA 0.525 4.872 4.340 0.011 0.000 0.281 117 Q C -2.635 173.291 176.000 -0.123 0.000 1.067 117 Q CA -1.568 54.191 55.803 -0.073 0.000 0.809 117 Q CB 1.846 30.550 28.738 -0.056 0.000 1.418 117 Q HN 0.094 nan 8.270 nan 0.000 0.411 118 P HA 0.074 nan 4.420 nan 0.000 0.272 118 P C 0.866 177.983 177.300 -0.304 0.000 1.223 118 P CA -0.166 62.752 63.100 -0.304 0.000 0.784 118 P CB 0.810 32.105 31.700 -0.675 0.000 0.923 119 V N 1.922 121.655 119.914 -0.302 0.000 2.332 119 V HA -0.284 3.843 4.120 0.011 0.000 0.248 119 V C 2.078 178.208 176.094 0.061 0.000 1.055 119 V CA 2.210 64.409 62.300 -0.168 0.000 1.038 119 V CB -1.715 29.872 31.823 -0.393 0.000 0.651 119 V HN 0.641 nan 8.190 nan 0.000 0.450 120 Y N 0.925 121.491 120.300 0.444 0.000 2.256 120 Y HA -0.250 4.307 4.550 0.011 0.000 0.288 120 Y C 2.300 178.323 175.900 0.205 0.000 1.155 120 Y CA 1.680 59.966 58.100 0.310 0.000 1.203 120 Y CB -1.108 37.520 38.460 0.281 0.000 0.980 120 Y HN 0.278 nan 8.280 nan 0.000 0.530 121 Q N 0.931 120.660 119.800 -0.118 0.000 2.291 121 Q HA 0.009 4.356 4.340 0.011 0.000 0.205 121 Q C 1.607 177.662 176.000 0.093 0.000 0.970 121 Q CA 1.467 57.285 55.803 0.026 0.000 0.876 121 Q CB -0.332 28.305 28.738 -0.169 0.000 0.935 121 Q HN 0.742 nan 8.270 nan 0.000 0.455 122 L N -0.037 121.242 121.223 0.093 0.000 2.529 122 L HA 0.156 4.503 4.340 0.011 0.000 0.223 122 L C 1.143 178.128 176.870 0.191 0.000 1.113 122 L CA 0.221 55.145 54.840 0.139 0.000 0.861 122 L CB -0.017 42.140 42.059 0.164 0.000 1.012 122 L HN 0.274 nan 8.230 nan 0.000 0.461 123 I N -3.746 116.939 120.570 0.191 0.000 3.654 123 I HA 0.570 4.747 4.170 0.011 0.000 0.337 123 I C 0.856 177.089 176.117 0.194 0.000 1.568 123 I CA 0.132 61.545 61.300 0.188 0.000 1.115 123 I CB 0.316 38.383 38.000 0.113 0.000 1.300 123 I HN 0.091 nan 8.210 nan 0.000 0.471 124 G N 0.326 109.244 108.800 0.197 0.000 2.551 124 G HA2 0.176 4.143 3.960 0.011 0.000 0.186 124 G HA3 0.176 4.143 3.960 0.011 0.000 0.186 124 G C 0.612 175.639 174.900 0.212 0.000 1.002 124 G CA -0.145 45.069 45.100 0.189 0.000 0.723 124 G HN 1.400 nan 8.290 nan 0.000 0.481 125 G N -0.397 108.568 108.800 0.275 0.000 2.728 125 G HA2 0.170 4.137 3.960 0.011 0.000 0.294 125 G HA3 0.170 4.137 3.960 0.011 0.000 0.294 125 G C -0.229 174.896 174.900 0.375 0.000 1.342 125 G CA 0.448 45.746 45.100 0.330 0.000 0.866 125 G HN 1.165 nan 8.290 nan 0.000 0.534 126 R N -0.067 120.621 120.500 0.312 0.000 2.347 126 R HA 0.513 4.859 4.340 0.011 0.000 0.304 126 R C 0.577 176.929 176.300 0.086 0.000 1.072 126 R CA -0.036 56.108 56.100 0.073 0.000 0.980 126 R CB 0.230 30.507 30.300 -0.039 0.000 0.986 126 R HN 0.762 nan 8.270 nan 0.000 0.448 127 Y N 3.242 123.515 120.300 -0.045 0.000 2.678 127 Y HA 0.207 4.765 4.550 0.012 0.000 0.274 127 Y C 0.141 175.860 175.900 -0.303 0.000 1.114 127 Y CA 0.331 58.329 58.100 -0.170 0.000 1.274 127 Y CB 0.432 38.757 38.460 -0.226 0.000 1.438 127 Y HN 0.573 nan 8.280 nan 0.000 0.493 128 H N 1.493 120.490 119.070 -0.122 0.000 2.511 128 H HA 0.183 4.746 4.556 0.011 0.000 0.346 128 H C 0.357 175.519 175.328 -0.275 0.000 1.128 128 H CA 0.128 55.933 56.048 -0.406 0.000 1.342 128 H CB 1.635 30.880 29.762 -0.862 0.000 1.470 128 H HN 0.367 nan 8.280 nan 0.000 0.546 129 E N 1.146 121.236 120.200 -0.184 0.000 2.251 129 E HA 0.011 4.367 4.350 0.011 0.000 0.194 129 E C 0.436 177.051 176.600 0.025 0.000 0.964 129 E CA 0.576 56.933 56.400 -0.071 0.000 0.868 129 E CB 0.961 30.582 29.700 -0.131 0.000 0.828 129 E HN 0.796 nan 8.360 nan 0.000 0.481 130 E N -1.260 118.832 120.200 -0.181 0.000 2.422 130 E HA 0.447 4.803 4.350 0.011 0.000 0.280 130 E C -1.342 175.037 176.600 -0.368 0.000 1.091 130 E CA -0.694 55.655 56.400 -0.085 0.000 0.849 130 E CB 0.877 30.577 29.700 0.000 0.000 1.353 130 E HN -0.181 nan 8.360 nan 0.000 0.449 131 F N 0.414 120.349 119.950 -0.025 0.000 2.578 131 F HA 0.489 5.022 4.527 0.011 0.000 0.311 131 F C -2.419 173.440 175.800 0.099 0.000 1.094 131 F CA -1.882 56.092 58.000 -0.044 0.000 0.923 131 F CB 2.464 41.373 39.000 -0.152 0.000 1.230 131 F HN 0.237 nan 8.300 nan 0.000 0.450 132 P HA 0.244 nan 4.420 nan 0.000 0.277 132 P C -1.015 176.295 177.300 0.018 0.000 1.240 132 P CA -0.225 62.834 63.100 -0.068 0.000 0.798 132 P CB 1.686 33.315 31.700 -0.119 0.000 0.979 133 V N 2.258 122.136 119.914 -0.060 0.000 2.427 133 V HA 0.278 4.405 4.120 0.011 0.000 0.286 133 V C 0.609 176.758 176.094 0.091 0.000 1.034 133 V CA -0.081 62.277 62.300 0.097 0.000 0.893 133 V CB 1.265 33.195 31.823 0.180 0.000 0.982 133 V HN 0.539 nan 8.190 nan 0.000 0.452 134 T N 3.755 118.346 114.554 0.062 0.000 2.767 134 T HA 0.334 4.691 4.350 0.011 0.000 0.284 134 T C -0.435 174.192 174.700 -0.122 0.000 0.973 134 T CA -0.178 61.889 62.100 -0.056 0.000 0.996 134 T CB 0.412 69.241 68.868 -0.064 0.000 0.927 134 T HN 0.783 nan 8.240 nan 0.000 0.456 135 H N 2.546 121.332 119.070 -0.474 0.000 2.646 135 H HA 0.467 5.030 4.556 0.011 0.000 0.325 135 H C -0.612 174.598 175.328 -0.196 0.000 1.075 135 H CA -0.297 55.412 56.048 -0.566 0.000 1.421 135 H CB 0.460 29.564 29.762 -1.097 0.000 1.461 135 H HN 0.294 nan 8.280 nan 0.000 0.525 136 V N 7.628 127.114 119.914 -0.712 0.000 2.383 136 V HA 0.151 4.277 4.120 0.011 0.000 0.275 136 V C 0.092 175.914 176.094 -0.454 0.000 1.036 136 V CA -0.657 61.413 62.300 -0.382 0.000 0.889 136 V CB 0.814 32.565 31.823 -0.120 0.000 0.985 136 V HN 0.632 nan 8.190 nan 0.000 0.459 137 L N 4.439 125.546 121.223 -0.192 0.000 2.257 137 L HA 0.380 4.727 4.340 0.011 0.000 0.290 137 L C 0.736 177.522 176.870 -0.140 0.000 1.044 137 L CA 0.147 54.925 54.840 -0.103 0.000 0.810 137 L CB 1.203 43.241 42.059 -0.036 0.000 1.193 137 L HN 0.608 nan 8.230 nan 0.000 0.425 138 S N 3.266 118.878 115.700 -0.145 0.000 2.584 138 S HA 0.328 4.805 4.470 0.011 0.000 0.270 138 S C 0.408 174.895 174.600 -0.188 0.000 1.346 138 S CA -0.534 57.520 58.200 -0.243 0.000 1.018 138 S CB 0.641 63.713 63.200 -0.212 0.000 0.899 138 S HN 0.328 nan 8.310 nan 0.000 0.542 139 I N 2.150 122.586 120.570 -0.222 0.000 2.775 139 I HA 0.282 4.459 4.170 0.011 0.000 0.290 139 I C 0.596 176.643 176.117 -0.117 0.000 1.203 139 I CA 0.298 61.501 61.300 -0.161 0.000 1.433 139 I CB -0.047 37.850 38.000 -0.172 0.000 1.354 139 I HN 0.722 nan 8.210 nan 0.000 0.579 140 A N 4.955 127.723 122.820 -0.087 0.000 2.438 140 A HA 0.372 4.699 4.320 0.011 0.000 0.301 140 A C -1.478 176.075 177.584 -0.052 0.000 1.101 140 A CA -0.835 51.163 52.037 -0.065 0.000 0.621 140 A CB 0.551 19.515 19.000 -0.060 0.000 1.350 140 A HN 0.538 nan 8.150 nan 0.000 0.496 141 D N 1.741 122.116 120.400 -0.042 0.000 2.443 141 D HA 0.248 4.895 4.640 0.011 0.000 0.239 141 D C -1.235 175.041 176.300 -0.039 0.000 1.136 141 D CA -0.882 53.097 54.000 -0.035 0.000 0.879 141 D CB 0.664 41.447 40.800 -0.029 0.000 1.195 141 D HN 0.218 nan 8.370 nan 0.000 0.443 142 P HA -0.210 nan 4.420 nan 0.000 0.217 142 P C 0.916 178.188 177.300 -0.047 0.000 1.151 142 P CA 1.288 64.364 63.100 -0.040 0.000 0.849 142 P CB 0.504 32.187 31.700 -0.028 0.000 0.787 143 E N -0.086 120.091 120.200 -0.040 0.000 2.106 143 E HA -0.130 4.227 4.350 0.011 0.000 0.192 143 E C 1.843 178.414 176.600 -0.047 0.000 0.984 143 E CA 0.958 57.333 56.400 -0.041 0.000 0.806 143 E CB -0.934 28.747 29.700 -0.032 0.000 0.750 143 E HN 0.370 nan 8.360 nan 0.000 0.458 144 N N 0.352 119.026 118.700 -0.044 0.000 2.142 144 N HA -0.057 4.690 4.740 0.011 0.000 0.186 144 N C 1.890 177.366 175.510 -0.057 0.000 1.023 144 N CA 1.127 54.150 53.050 -0.044 0.000 0.852 144 N CB -0.170 38.294 38.487 -0.038 0.000 0.998 144 N HN 0.123 nan 8.380 nan 0.000 0.424 145 M N 0.125 119.685 119.600 -0.067 0.000 2.117 145 M HA -0.060 4.427 4.480 0.011 0.000 0.262 145 M C 2.181 178.407 176.300 -0.123 0.000 1.065 145 M CA 1.397 56.645 55.300 -0.087 0.000 1.114 145 M CB -0.343 32.204 32.600 -0.089 0.000 1.361 145 M HN 0.236 nan 8.290 nan 0.000 0.408 146 A N -0.166 122.585 122.820 -0.114 0.000 1.933 146 A HA -0.185 4.141 4.320 0.011 0.000 0.218 146 A C 1.940 179.444 177.584 -0.132 0.000 1.175 146 A CA 1.927 53.882 52.037 -0.137 0.000 0.628 146 A CB -0.569 18.371 19.000 -0.100 0.000 0.814 146 A HN 0.405 nan 8.150 nan 0.000 0.444 147 E N 0.119 120.263 120.200 -0.093 0.000 2.047 147 E HA -0.192 4.164 4.350 0.011 0.000 0.191 147 E C 1.959 178.511 176.600 -0.081 0.000 0.987 147 E CA 1.658 58.013 56.400 -0.074 0.000 0.799 147 E CB -0.290 29.380 29.700 -0.050 0.000 0.752 147 E HN 0.709 nan 8.360 nan 0.000 0.449 148 E N -0.641 119.512 120.200 -0.078 0.000 2.110 148 E HA -0.195 4.162 4.350 0.011 0.000 0.193 148 E C 1.867 178.399 176.600 -0.113 0.000 0.988 148 E CA 0.974 57.337 56.400 -0.062 0.000 0.804 148 E CB -0.181 29.511 29.700 -0.012 0.000 0.745 148 E HN 0.306 nan 8.360 nan 0.000 0.458 149 A N 1.260 123.937 122.820 -0.239 0.000 1.877 149 A HA -0.121 4.206 4.320 0.011 0.000 0.216 149 A C 2.427 179.829 177.584 -0.302 0.000 1.186 149 A CA 1.855 53.559 52.037 -0.554 0.000 0.620 149 A CB -0.883 17.640 19.000 -0.796 0.000 0.822 149 A HN 0.414 nan 8.150 nan 0.000 0.443 150 A N -0.881 121.828 122.820 -0.184 0.000 1.902 150 A HA -0.123 4.203 4.320 0.011 0.000 0.217 150 A C 2.489 180.062 177.584 -0.018 0.000 1.181 150 A CA 2.243 54.233 52.037 -0.079 0.000 0.623 150 A CB -0.987 17.973 19.000 -0.067 0.000 0.818 150 A HN 0.576 nan 8.150 nan 0.000 0.443 151 S N -1.222 114.460 115.700 -0.030 0.000 2.368 151 S HA -0.141 4.336 4.470 0.011 0.000 0.225 151 S C 2.016 176.632 174.600 0.027 0.000 1.030 151 S CA 1.739 59.935 58.200 -0.007 0.000 0.999 151 S CB -0.349 62.837 63.200 -0.023 0.000 0.844 151 S HN 0.416 nan 8.310 nan 0.000 0.459 152 M N 0.737 120.365 119.600 0.047 0.000 2.319 152 M HA 0.151 4.637 4.480 0.011 0.000 0.265 152 M C 1.958 178.435 176.300 0.294 0.000 1.068 152 M CA 0.795 56.173 55.300 0.130 0.000 1.118 152 M CB -1.132 31.461 32.600 -0.012 0.000 1.395 152 M HN 0.384 nan 8.290 nan 0.000 0.435 153 I N 0.164 120.912 120.570 0.296 0.000 2.226 153 I HA -0.301 3.875 4.170 0.011 0.000 0.245 153 I C 2.349 178.539 176.117 0.121 0.000 1.100 153 I CA 1.018 62.467 61.300 0.249 0.000 1.374 153 I CB -0.367 37.747 38.000 0.190 0.000 1.057 153 I HN 0.328 nan 8.210 nan 0.000 0.413 154 Q N 0.827 120.676 119.800 0.083 0.000 2.291 154 Q HA -0.158 4.189 4.340 0.011 0.000 0.206 154 Q C 1.745 177.763 176.000 0.031 0.000 0.976 154 Q CA 0.998 56.827 55.803 0.043 0.000 0.875 154 Q CB -0.232 28.523 28.738 0.028 0.000 0.927 154 Q HN 0.480 nan 8.270 nan 0.000 0.450 155 K N -0.842 119.588 120.400 0.051 0.000 2.444 155 K HA 0.105 4.431 4.320 0.011 0.000 0.193 155 K C 1.190 177.734 176.600 -0.093 0.000 1.024 155 K CA 0.751 57.044 56.287 0.009 0.000 1.077 155 K CB 0.725 33.271 32.500 0.077 0.000 0.833 155 K HN 0.346 nan 8.250 nan 0.000 0.517 156 G N 0.612 109.372 108.800 -0.067 0.000 2.218 156 G HA2 -0.252 3.715 3.960 0.011 0.000 0.216 156 G HA3 -0.252 3.715 3.960 0.011 0.000 0.216 156 G C -0.182 174.586 174.900 -0.219 0.000 0.994 156 G CA -0.476 44.535 45.100 -0.148 0.000 0.637 156 G HN 0.204 nan 8.290 nan 0.000 0.505 157 Y N 1.379 121.594 120.300 -0.141 0.000 2.597 157 Y HA 0.406 4.963 4.550 0.011 0.000 0.336 157 Y C 1.806 177.552 175.900 -0.257 0.000 1.216 157 Y CA 1.290 59.218 58.100 -0.288 0.000 1.463 157 Y CB 0.697 38.880 38.460 -0.462 0.000 1.303 157 Y HN 0.272 nan 8.280 nan 0.000 0.576 158 Q N 0.600 120.308 119.800 -0.154 0.000 2.140 158 Q HA 0.183 4.530 4.340 0.011 0.000 0.227 158 Q C -0.311 175.616 176.000 -0.121 0.000 0.798 158 Q CA -0.077 55.676 55.803 -0.082 0.000 0.987 158 Q CB 1.193 29.886 28.738 -0.075 0.000 1.161 158 Q HN 0.473 nan 8.270 nan 0.000 0.480 159 S N 0.184 115.698 115.700 -0.311 0.000 2.571 159 S HA 0.708 5.184 4.470 0.011 0.000 0.284 159 S C -1.598 172.698 174.600 -0.506 0.000 1.128 159 S CA -0.496 57.552 58.200 -0.253 0.000 0.970 159 S CB 0.630 63.735 63.200 -0.159 0.000 1.039 159 S HN 0.129 nan 8.310 nan 0.000 0.485 160 F N 2.518 122.425 119.950 -0.072 0.000 2.563 160 F HA 0.578 5.111 4.527 0.011 0.000 0.316 160 F C 0.083 175.793 175.800 -0.150 0.000 1.076 160 F CA -0.808 57.138 58.000 -0.089 0.000 0.921 160 F CB 2.044 41.004 39.000 -0.067 0.000 1.209 160 F HN 0.472 nan 8.300 nan 0.000 0.462 161 K N 3.680 124.103 120.400 0.039 0.000 2.483 161 K HA 0.540 4.867 4.320 0.011 0.000 0.256 161 K C -1.313 175.256 176.600 -0.052 0.000 0.961 161 K CA -0.423 55.828 56.287 -0.061 0.000 0.873 161 K CB 0.881 33.337 32.500 -0.074 0.000 1.107 161 K HN 0.717 nan 8.250 nan 0.000 0.432 162 M N 4.190 123.744 119.600 -0.076 0.000 2.120 162 M HA 0.227 4.714 4.480 0.011 0.000 0.354 162 M C -0.198 176.028 176.300 -0.123 0.000 1.287 162 M CA -0.411 54.834 55.300 -0.091 0.000 1.103 162 M CB 1.015 33.564 32.600 -0.086 0.000 1.623 162 M HN 0.231 nan 8.290 nan 0.000 0.471 163 K N 3.774 124.085 120.400 -0.148 0.000 2.258 163 K HA 0.552 4.879 4.320 0.011 0.000 0.284 163 K C -0.471 176.021 176.600 -0.179 0.000 1.051 163 K CA -0.193 55.977 56.287 -0.195 0.000 0.923 163 K CB 1.046 33.383 32.500 -0.272 0.000 1.046 163 K HN 0.633 nan 8.250 nan 0.000 0.474 164 V N -1.901 117.894 119.914 -0.198 0.000 3.103 164 V HA 0.927 5.053 4.120 0.011 0.000 0.311 164 V C 0.288 176.250 176.094 -0.220 0.000 1.322 164 V CA -0.396 61.808 62.300 -0.160 0.000 1.063 164 V CB 1.675 33.441 31.823 -0.095 0.000 1.090 164 V HN 0.780 nan 8.190 nan 0.000 0.462 165 G N -0.518 108.194 108.800 -0.146 0.000 2.321 165 G HA2 0.112 4.079 3.960 0.011 0.000 0.177 165 G HA3 0.112 4.079 3.960 0.011 0.000 0.177 165 G C 0.127 175.014 174.900 -0.021 0.000 1.072 165 G CA 0.798 45.799 45.100 -0.164 0.000 0.768 165 G HN 1.784 nan 8.290 nan 0.000 0.481 166 T N -3.251 111.336 114.554 0.055 0.000 3.151 166 T HA 0.372 4.729 4.350 0.011 0.000 0.239 166 T C 0.589 175.352 174.700 0.104 0.000 0.979 166 T CA 0.850 62.981 62.100 0.052 0.000 1.194 166 T CB 0.625 69.503 68.868 0.018 0.000 0.982 166 T HN 0.780 nan 8.240 nan 0.000 0.428 167 N N 0.470 119.250 118.700 0.134 0.000 2.425 167 N HA 0.213 4.960 4.740 0.011 0.000 0.289 167 N C 0.765 176.353 175.510 0.130 0.000 1.074 167 N CA -0.212 52.906 53.050 0.114 0.000 0.905 167 N CB 2.464 40.983 38.487 0.054 0.000 1.586 167 N HN 0.004 nan 8.380 nan 0.000 0.490 168 V N 3.979 123.924 119.914 0.053 0.000 2.250 168 V HA -0.319 3.808 4.120 0.011 0.000 0.253 168 V C 2.140 178.206 176.094 -0.047 0.000 1.065 168 V CA 1.980 64.216 62.300 -0.108 0.000 1.039 168 V CB -0.480 31.149 31.823 -0.323 0.000 0.647 168 V HN 0.663 nan 8.190 nan 0.000 0.446 169 K N -0.021 120.357 120.400 -0.036 0.000 2.020 169 K HA -0.221 4.105 4.320 0.011 0.000 0.212 169 K C 2.167 178.773 176.600 0.009 0.000 1.050 169 K CA 1.885 58.160 56.287 -0.021 0.000 0.929 169 K CB -0.543 31.947 32.500 -0.017 0.000 0.714 169 K HN 0.463 nan 8.250 nan 0.000 0.443 170 E N 0.930 121.145 120.200 0.026 0.000 2.077 170 E HA -0.169 4.187 4.350 0.011 0.000 0.193 170 E C 1.415 178.048 176.600 0.054 0.000 0.989 170 E CA 1.605 58.024 56.400 0.032 0.000 0.800 170 E CB -0.260 29.457 29.700 0.030 0.000 0.746 170 E HN 0.241 nan 8.360 nan 0.000 0.452 171 D N -0.511 119.956 120.400 0.111 0.000 2.123 171 D HA -0.136 4.511 4.640 0.011 0.000 0.196 171 D C 2.020 178.400 176.300 0.134 0.000 0.992 171 D CA 1.195 55.295 54.000 0.168 0.000 0.833 171 D CB -0.239 40.800 40.800 0.398 0.000 0.954 171 D HN 0.119 nan 8.370 nan 0.000 0.455 172 V N 1.361 121.334 119.914 0.098 0.000 2.343 172 V HA -0.220 3.907 4.120 0.011 0.000 0.247 172 V C 2.412 178.525 176.094 0.031 0.000 1.051 172 V CA 1.458 63.790 62.300 0.054 0.000 1.036 172 V CB -0.303 31.524 31.823 0.008 0.000 0.654 172 V HN 0.182 nan 8.190 nan 0.000 0.451 173 K N -0.239 120.175 120.400 0.023 0.000 2.097 173 K HA -0.154 4.173 4.320 0.011 0.000 0.206 173 K C 2.378 178.978 176.600 -0.000 0.000 1.049 173 K CA 1.307 57.600 56.287 0.009 0.000 0.933 173 K CB -0.237 32.265 32.500 0.004 0.000 0.717 173 K HN 0.435 nan 8.250 nan 0.000 0.442 174 R N 0.647 121.149 120.500 0.004 0.000 2.073 174 R HA -0.080 4.266 4.340 0.011 0.000 0.234 174 R C 2.406 178.689 176.300 -0.027 0.000 1.134 174 R CA 1.386 57.477 56.100 -0.015 0.000 0.952 174 R CB -0.438 29.854 30.300 -0.013 0.000 0.850 174 R HN 0.172 nan 8.270 nan 0.000 0.433 175 I N 0.912 121.476 120.570 -0.009 0.000 2.226 175 I HA -0.245 3.932 4.170 0.011 0.000 0.245 175 I C 2.085 178.174 176.117 -0.047 0.000 1.100 175 I CA 1.417 62.701 61.300 -0.027 0.000 1.374 175 I CB -0.295 37.707 38.000 0.004 0.000 1.057 175 I HN 0.229 nan 8.210 nan 0.000 0.413 176 E N 1.040 121.220 120.200 -0.033 0.000 2.077 176 E HA -0.205 4.151 4.350 0.011 0.000 0.193 176 E C 2.390 178.967 176.600 -0.039 0.000 0.989 176 E CA 1.272 57.651 56.400 -0.036 0.000 0.800 176 E CB -0.208 29.492 29.700 -0.001 0.000 0.746 176 E HN 0.524 nan 8.360 nan 0.000 0.452 177 A N 1.066 123.864 122.820 -0.037 0.000 1.877 177 A HA -0.165 4.162 4.320 0.011 0.000 0.216 177 A C 2.541 180.084 177.584 -0.068 0.000 1.186 177 A CA 1.382 53.392 52.037 -0.045 0.000 0.620 177 A CB -0.792 18.182 19.000 -0.044 0.000 0.822 177 A HN 0.117 nan 8.150 nan 0.000 0.443 178 V N 0.205 120.066 119.914 -0.088 0.000 2.295 178 V HA -0.252 3.874 4.120 0.011 0.000 0.246 178 V C 2.691 178.714 176.094 -0.118 0.000 1.049 178 V CA 2.412 64.635 62.300 -0.128 0.000 1.024 178 V CB -0.871 30.859 31.823 -0.155 0.000 0.648 178 V HN 0.664 nan 8.190 nan 0.000 0.447 179 R N 0.685 121.129 120.500 -0.094 0.000 2.091 179 R HA -0.183 4.163 4.340 0.011 0.000 0.238 179 R C 2.236 178.499 176.300 -0.060 0.000 1.136 179 R CA 1.838 57.891 56.100 -0.079 0.000 0.959 179 R CB -0.779 29.470 30.300 -0.085 0.000 0.856 179 R HN 0.463 nan 8.270 nan 0.000 0.437 180 E N 0.238 120.407 120.200 -0.052 0.000 2.110 180 E HA -0.193 4.164 4.350 0.011 0.000 0.193 180 E C 1.927 178.503 176.600 -0.039 0.000 0.988 180 E CA 1.154 57.533 56.400 -0.034 0.000 0.804 180 E CB -0.135 29.551 29.700 -0.024 0.000 0.745 180 E HN 0.160 nan 8.360 nan 0.000 0.458 181 R N 0.302 120.767 120.500 -0.058 0.000 2.062 181 R HA -0.096 4.250 4.340 0.011 0.000 0.231 181 R C 2.420 178.682 176.300 -0.063 0.000 1.136 181 R CA 1.774 57.835 56.100 -0.065 0.000 0.948 181 R CB -0.702 29.543 30.300 -0.091 0.000 0.845 181 R HN 0.208 nan 8.270 nan 0.000 0.430 182 V N -2.062 117.803 119.914 -0.080 0.000 3.461 182 V HA 0.349 4.476 4.120 0.011 0.000 0.267 182 V C 0.934 177.018 176.094 -0.017 0.000 1.186 182 V CA 0.500 62.766 62.300 -0.056 0.000 1.154 182 V CB -1.004 30.769 31.823 -0.084 0.000 0.802 182 V HN 0.550 nan 8.190 nan 0.000 0.474 183 G N 1.080 109.868 108.800 -0.020 0.000 2.760 183 G HA2 -0.264 3.702 3.960 0.011 0.000 0.246 183 G HA3 -0.264 3.702 3.960 0.011 0.000 0.246 183 G C -0.228 174.669 174.900 -0.004 0.000 1.359 183 G CA 0.182 45.278 45.100 -0.006 0.000 0.861 183 G HN 0.471 nan 8.290 nan 0.000 0.541 184 N N 0.235 118.937 118.700 0.002 0.000 2.270 184 N HA 0.202 4.948 4.740 0.011 0.000 0.198 184 N C 1.098 176.614 175.510 0.010 0.000 1.117 184 N CA 0.486 53.538 53.050 0.002 0.000 0.845 184 N CB 0.409 38.899 38.487 0.004 0.000 0.980 184 N HN 0.461 nan 8.380 nan 0.000 0.486 185 D N -0.072 120.339 120.400 0.018 0.000 2.346 185 D HA 0.046 4.693 4.640 0.011 0.000 0.206 185 D C 0.221 176.541 176.300 0.033 0.000 1.001 185 D CA 0.282 54.297 54.000 0.024 0.000 0.871 185 D CB 0.798 41.613 40.800 0.026 0.000 0.943 185 D HN 0.153 nan 8.370 nan 0.000 0.518 186 I N 2.011 122.609 120.570 0.046 0.000 2.496 186 I HA 0.120 4.297 4.170 0.011 0.000 0.285 186 I C 0.805 176.960 176.117 0.062 0.000 1.080 186 I CA -0.796 60.555 61.300 0.084 0.000 1.404 186 I CB 0.504 38.591 38.000 0.144 0.000 1.403 186 I HN -0.190 nan 8.210 nan 0.000 0.539 187 A N 8.264 131.111 122.820 0.046 0.000 2.409 187 A HA 0.611 4.937 4.320 0.011 0.000 0.262 187 A C -0.094 177.487 177.584 -0.005 0.000 1.113 187 A CA -0.120 51.910 52.037 -0.012 0.000 0.790 187 A CB 0.155 19.125 19.000 -0.050 0.000 1.046 187 A HN 0.657 nan 8.150 nan 0.000 0.496 188 I N 2.744 123.267 120.570 -0.079 0.000 2.569 188 I HA 0.447 4.624 4.170 0.011 0.000 0.290 188 I C 0.038 176.002 176.117 -0.254 0.000 1.088 188 I CA -0.618 60.623 61.300 -0.098 0.000 1.047 188 I CB 2.155 40.119 38.000 -0.060 0.000 1.237 188 I HN 0.933 nan 8.210 nan 0.000 0.421 189 R N 4.888 125.185 120.500 -0.339 0.000 2.807 189 R HA 0.886 5.233 4.340 0.011 0.000 0.276 189 R C -1.859 174.265 176.300 -0.293 0.000 0.979 189 R CA -0.833 54.937 56.100 -0.549 0.000 0.928 189 R CB 2.207 31.851 30.300 -1.093 0.000 1.191 189 R HN 0.291 nan 8.270 nan 0.000 0.471 190 V N 1.475 121.259 119.914 -0.217 0.000 2.495 190 V HA 0.263 4.390 4.120 0.011 0.000 0.298 190 V C -0.981 175.050 176.094 -0.105 0.000 1.031 190 V CA -0.668 61.556 62.300 -0.127 0.000 0.871 190 V CB 1.687 33.467 31.823 -0.072 0.000 0.988 190 V HN 0.792 nan 8.190 nan 0.000 0.432 191 D N 3.209 123.530 120.400 -0.130 0.000 2.425 191 D HA 0.393 5.040 4.640 0.011 0.000 0.240 191 D C 0.375 176.530 176.300 -0.241 0.000 1.080 191 D CA -0.303 53.621 54.000 -0.127 0.000 0.836 191 D CB 2.208 42.965 40.800 -0.072 0.000 1.125 191 D HN 0.216 nan 8.370 nan 0.000 0.525 192 V N 3.065 122.776 119.914 -0.339 0.000 3.506 192 V HA 0.018 4.144 4.120 0.011 0.000 0.263 192 V C 0.871 176.784 176.094 -0.302 0.000 1.203 192 V CA -0.121 61.872 62.300 -0.512 0.000 1.133 192 V CB -0.940 30.320 31.823 -0.939 0.000 0.802 192 V HN 0.728 nan 8.190 nan 0.000 0.459 193 N N 1.457 120.060 118.700 -0.162 0.000 2.707 193 N HA -0.293 4.454 4.740 0.011 0.000 0.253 193 N C 0.687 176.227 175.510 0.050 0.000 0.998 193 N CA 1.287 54.325 53.050 -0.020 0.000 0.751 193 N CB -0.882 37.538 38.487 -0.112 0.000 0.920 193 N HN 0.849 nan 8.380 nan 0.000 0.539 194 Q N -4.605 115.186 119.800 -0.015 0.000 2.324 194 Q HA -0.249 4.097 4.340 0.011 0.000 0.200 194 Q C 1.420 177.421 176.000 0.003 0.000 0.645 194 Q CA 1.375 57.188 55.803 0.017 0.000 1.377 194 Q CB -1.835 26.945 28.738 0.071 0.000 1.486 194 Q HN 0.595 nan 8.270 nan 0.000 0.796 195 G N 0.075 108.822 108.800 -0.088 0.000 2.475 195 G HA2 -0.222 3.744 3.960 0.011 0.000 0.220 195 G HA3 -0.222 3.744 3.960 0.011 0.000 0.220 195 G C 0.567 175.532 174.900 0.108 0.000 1.125 195 G CA 1.033 46.098 45.100 -0.058 0.000 0.755 195 G HN 0.417 nan 8.290 nan 0.000 0.565 196 W N 0.563 121.880 121.300 0.028 0.000 3.180 196 W HA 0.245 4.911 4.660 0.009 0.000 0.254 196 W C 1.368 177.903 176.519 0.028 0.000 1.318 196 W CA 0.114 57.474 57.345 0.025 0.000 1.608 196 W CB 0.030 29.506 29.460 0.026 0.000 1.124 196 W HN 0.180 nan 8.180 nan 0.000 0.694 197 K N -0.559 119.969 120.400 0.213 0.000 8.623 197 K HA -0.317 4.009 4.320 0.011 0.000 0.494 197 K C 0.258 176.932 176.600 0.123 0.000 0.366 197 K CA 2.319 58.689 56.287 0.137 0.000 1.954 197 K CB -2.106 30.461 32.500 0.113 0.000 0.699 197 K HN 0.473 nan 8.250 nan 0.000 0.968 198 N N -0.760 118.022 118.700 0.136 0.000 2.761 198 N HA 0.404 5.151 4.740 0.011 0.000 0.283 198 N C 0.582 176.168 175.510 0.127 0.000 1.377 198 N CA 0.003 53.117 53.050 0.107 0.000 0.791 198 N CB 1.007 39.536 38.487 0.069 0.000 1.540 198 N HN 0.012 nan 8.380 nan 0.000 0.539 199 S N -1.170 114.599 115.700 0.114 0.000 2.382 199 S HA -0.122 4.354 4.470 0.011 0.000 0.228 199 S C 1.853 176.521 174.600 0.113 0.000 1.027 199 S CA 0.908 59.197 58.200 0.148 0.000 0.991 199 S CB -1.077 62.259 63.200 0.228 0.000 0.823 199 S HN 0.765 nan 8.310 nan 0.000 0.469 200 A N 3.302 126.167 122.820 0.074 0.000 1.865 200 A HA -0.162 4.165 4.320 0.011 0.000 0.217 200 A C 2.201 179.783 177.584 -0.004 0.000 1.191 200 A CA 1.878 53.938 52.037 0.037 0.000 0.623 200 A CB -1.049 17.962 19.000 0.019 0.000 0.826 200 A HN 0.568 nan 8.150 nan 0.000 0.444 201 N N -0.379 118.317 118.700 -0.006 0.000 2.120 201 N HA -0.098 4.649 4.740 0.011 0.000 0.188 201 N C 1.787 177.181 175.510 -0.193 0.000 1.024 201 N CA 1.873 54.871 53.050 -0.088 0.000 0.852 201 N CB -0.957 37.513 38.487 -0.029 0.000 1.003 201 N HN 0.518 nan 8.380 nan 0.000 0.424 202 T N 2.060 116.602 114.554 -0.020 0.000 2.652 202 T HA -0.039 4.318 4.350 0.011 0.000 0.267 202 T C 2.130 176.781 174.700 -0.082 0.000 1.039 202 T CA 0.798 62.918 62.100 0.034 0.000 1.153 202 T CB -0.366 68.662 68.868 0.267 0.000 0.863 202 T HN 0.140 nan 8.240 nan 0.000 0.428 203 L N 0.672 121.885 121.223 -0.017 0.000 2.131 203 L HA -0.117 4.229 4.340 0.011 0.000 0.210 203 L C 2.874 179.697 176.870 -0.079 0.000 1.092 203 L CA 1.097 55.923 54.840 -0.023 0.000 0.759 203 L CB -0.947 41.121 42.059 0.016 0.000 0.903 203 L HN 0.318 nan 8.230 nan 0.000 0.435 204 T N -0.226 114.254 114.554 -0.123 0.000 2.777 204 T HA -0.143 4.213 4.350 0.011 0.000 0.266 204 T C 2.029 176.603 174.700 -0.210 0.000 1.040 204 T CA 1.294 63.309 62.100 -0.142 0.000 1.141 204 T CB -0.174 68.605 68.868 -0.148 0.000 0.868 204 T HN 0.451 nan 8.240 nan 0.000 0.444 205 A N 1.456 124.046 122.820 -0.384 0.000 1.902 205 A HA 0.034 4.361 4.320 0.011 0.000 0.217 205 A C 2.273 179.701 177.584 -0.259 0.000 1.181 205 A CA 1.108 52.838 52.037 -0.511 0.000 0.623 205 A CB -0.869 17.344 19.000 -1.312 0.000 0.818 205 A HN 0.482 nan 8.150 nan 0.000 0.443 206 L N -0.879 120.246 121.223 -0.164 0.000 2.187 206 L HA -0.217 4.130 4.340 0.011 0.000 0.213 206 L C 2.741 179.607 176.870 -0.007 0.000 1.100 206 L CA 1.268 56.095 54.840 -0.022 0.000 0.765 206 L CB -0.595 41.480 42.059 0.027 0.000 0.904 206 L HN 0.410 nan 8.230 nan 0.000 0.437 207 R N -0.320 120.160 120.500 -0.033 0.000 2.105 207 R HA -0.112 4.234 4.340 0.011 0.000 0.239 207 R C 2.153 178.468 176.300 0.024 0.000 1.135 207 R CA 1.603 57.698 56.100 -0.009 0.000 0.967 207 R CB -0.367 29.916 30.300 -0.029 0.000 0.861 207 R HN 0.240 nan 8.270 nan 0.000 0.442 208 S N 0.512 116.221 115.700 0.015 0.000 2.593 208 S HA 0.160 4.636 4.470 0.011 0.000 0.217 208 S C 1.449 176.124 174.600 0.125 0.000 0.966 208 S CA 0.362 58.609 58.200 0.078 0.000 0.914 208 S CB 0.249 63.468 63.200 0.032 0.000 0.776 208 S HN 0.218 nan 8.310 nan 0.000 0.523 209 L N 0.272 121.536 121.223 0.069 0.000 2.664 209 L HA 0.272 4.619 4.340 0.011 0.000 0.233 209 L C 2.385 179.265 176.870 0.018 0.000 1.113 209 L CA 0.164 55.014 54.840 0.017 0.000 0.896 209 L CB -0.547 41.538 42.059 0.042 0.000 1.163 209 L HN 0.348 nan 8.230 nan 0.000 0.497 210 G N 0.881 109.743 108.800 0.102 0.000 2.469 210 G HA2 -0.291 3.676 3.960 0.011 0.000 0.220 210 G HA3 -0.291 3.676 3.960 0.011 0.000 0.220 210 G C 1.323 176.290 174.900 0.111 0.000 1.136 210 G CA 1.026 46.187 45.100 0.102 0.000 0.759 210 G HN 0.614 nan 8.290 nan 0.000 0.562 211 H N -0.209 118.866 119.070 0.009 0.000 2.524 211 H HA 0.298 4.860 4.556 0.011 0.000 0.280 211 H C 1.490 176.822 175.328 0.007 0.000 1.018 211 H CA -0.292 55.761 56.048 0.007 0.000 1.165 211 H CB -0.355 29.409 29.762 0.003 0.000 1.411 211 H HN 0.340 nan 8.280 nan 0.000 0.569 212 L N 0.399 121.418 121.223 -0.340 0.000 2.628 212 L HA 0.065 4.412 4.340 0.011 0.000 0.229 212 L C 0.368 177.166 176.870 -0.120 0.000 1.137 212 L CA -0.111 54.558 54.840 -0.285 0.000 0.909 212 L CB -0.358 41.518 42.059 -0.305 0.000 1.137 212 L HN 0.203 nan 8.230 nan 0.000 0.470 213 N N 1.756 120.418 118.700 -0.063 0.000 2.688 213 N HA -0.233 4.514 4.740 0.011 0.000 0.258 213 N C -0.558 174.929 175.510 -0.038 0.000 1.016 213 N CA 0.365 53.399 53.050 -0.028 0.000 0.747 213 N CB -1.093 37.383 38.487 -0.019 0.000 0.895 213 N HN 0.354 nan 8.380 nan 0.000 0.543 214 I N 0.627 121.177 120.570 -0.034 0.000 2.342 214 I HA 0.114 4.291 4.170 0.011 0.000 0.291 214 I C 1.184 177.280 176.117 -0.035 0.000 1.010 214 I CA -0.856 60.412 61.300 -0.054 0.000 1.308 214 I CB 1.004 38.985 38.000 -0.033 0.000 1.400 214 I HN 0.179 nan 8.210 nan 0.000 0.488 215 D N 5.442 125.770 120.400 -0.120 0.000 2.123 215 D HA -0.117 4.530 4.640 0.011 0.000 0.196 215 D C -0.253 176.161 176.300 0.190 0.000 0.992 215 D CA 1.853 55.820 54.000 -0.054 0.000 0.833 215 D CB 0.093 40.699 40.800 -0.325 0.000 0.954 215 D HN 0.623 nan 8.370 nan 0.000 0.455 216 W N -1.169 120.144 121.300 0.021 0.000 3.161 216 W HA 0.470 5.138 4.660 0.013 0.000 0.314 216 W C -1.944 174.585 176.519 0.017 0.000 1.245 216 W CA -0.972 56.385 57.345 0.020 0.000 1.191 216 W CB 0.402 29.870 29.460 0.014 0.000 1.392 216 W HN -0.409 nan 8.180 nan 0.000 0.568 217 I N 2.396 123.164 120.570 0.330 0.000 2.339 217 I HA 0.299 4.476 4.170 0.011 0.000 0.290 217 I C -0.202 176.053 176.117 0.230 0.000 0.994 217 I CA -0.891 60.530 61.300 0.203 0.000 1.191 217 I CB 1.213 39.325 38.000 0.186 0.000 1.343 217 I HN 0.694 nan 8.210 nan 0.000 0.458 218 E N 5.099 125.401 120.200 0.170 0.000 2.175 218 E HA 0.180 4.537 4.350 0.011 0.000 0.278 218 E C -0.270 176.338 176.600 0.014 0.000 0.969 218 E CA -0.653 55.827 56.400 0.134 0.000 0.796 218 E CB 0.866 30.675 29.700 0.183 0.000 1.104 218 E HN 0.421 nan 8.360 nan 0.000 0.395 219 Q N 3.845 123.659 119.800 0.025 0.000 2.417 219 Q HA -0.168 4.179 4.340 0.011 0.000 0.368 219 Q C -1.963 174.016 176.000 -0.036 0.000 1.359 219 Q CA 0.675 56.483 55.803 0.009 0.000 1.122 219 Q CB -0.169 28.581 28.738 0.019 0.000 1.295 219 Q HN 0.482 nan 8.270 nan 0.000 0.337 220 P HA -0.068 nan 4.420 nan 0.000 0.222 220 P C 0.483 177.827 177.300 0.073 0.000 1.153 220 P CA 1.309 64.391 63.100 -0.030 0.000 0.798 220 P CB 0.097 31.916 31.700 0.199 0.000 0.796 221 V N -1.901 118.068 119.914 0.091 0.000 3.193 221 V HA 0.445 4.572 4.120 0.011 0.000 0.320 221 V C 0.771 176.905 176.094 0.065 0.000 1.112 221 V CA -1.880 60.480 62.300 0.099 0.000 1.026 221 V CB 0.972 32.858 31.823 0.106 0.000 1.128 221 V HN -0.002 nan 8.190 nan 0.000 0.452 222 I N 0.341 120.949 120.570 0.063 0.000 2.815 222 I HA 0.380 4.557 4.170 0.011 0.000 0.291 222 I C 1.662 177.802 176.117 0.039 0.000 1.209 222 I CA 0.401 61.728 61.300 0.046 0.000 1.431 222 I CB 0.297 38.321 38.000 0.041 0.000 1.351 222 I HN 0.927 nan 8.210 nan 0.000 0.585 223 A N 4.176 127.014 122.820 0.029 0.000 1.896 223 A HA -0.258 4.069 4.320 0.011 0.000 0.220 223 A C 1.740 179.340 177.584 0.026 0.000 1.206 223 A CA 2.361 54.413 52.037 0.025 0.000 0.647 223 A CB -0.825 18.183 19.000 0.014 0.000 0.828 223 A HN 0.935 nan 8.150 nan 0.000 0.455 224 D N -0.076 120.339 120.400 0.025 0.000 2.310 224 D HA -0.038 4.608 4.640 0.011 0.000 0.212 224 D C 0.167 176.485 176.300 0.029 0.000 0.965 224 D CA 0.713 54.728 54.000 0.027 0.000 0.879 224 D CB -0.250 40.565 40.800 0.026 0.000 0.921 224 D HN 0.339 nan 8.370 nan 0.000 0.510 225 D N 0.895 121.316 120.400 0.034 0.000 2.558 225 D HA 0.016 4.663 4.640 0.011 0.000 0.221 225 D C 1.340 177.665 176.300 0.042 0.000 1.143 225 D CA -0.208 53.815 54.000 0.037 0.000 1.010 225 D CB 0.023 40.848 40.800 0.043 0.000 1.068 225 D HN -0.047 nan 8.370 nan 0.000 0.511 226 I N 1.132 121.723 120.570 0.036 0.000 2.439 226 I HA -0.173 4.003 4.170 0.011 0.000 0.251 226 I C 1.695 177.839 176.117 0.046 0.000 1.139 226 I CA 0.708 62.030 61.300 0.037 0.000 1.438 226 I CB -0.365 37.652 38.000 0.029 0.000 1.085 226 I HN 0.288 nan 8.210 nan 0.000 0.427 227 D N 1.459 121.886 120.400 0.044 0.000 2.123 227 D HA -0.168 4.479 4.640 0.011 0.000 0.196 227 D C 2.224 178.571 176.300 0.079 0.000 0.992 227 D CA 1.704 55.735 54.000 0.052 0.000 0.833 227 D CB 0.183 41.003 40.800 0.034 0.000 0.954 227 D HN 0.313 nan 8.370 nan 0.000 0.455 228 A N 1.148 124.012 122.820 0.074 0.000 1.933 228 A HA -0.170 4.157 4.320 0.011 0.000 0.218 228 A C 2.207 179.868 177.584 0.128 0.000 1.175 228 A CA 1.244 53.343 52.037 0.105 0.000 0.628 228 A CB -0.355 18.696 19.000 0.085 0.000 0.814 228 A HN 0.095 nan 8.150 nan 0.000 0.444 229 M N -0.386 119.270 119.600 0.093 0.000 2.117 229 M HA -0.125 4.362 4.480 0.011 0.000 0.262 229 M C 2.524 178.869 176.300 0.076 0.000 1.065 229 M CA 1.623 56.972 55.300 0.082 0.000 1.114 229 M CB -1.529 31.106 32.600 0.058 0.000 1.361 229 M HN 0.493 nan 8.290 nan 0.000 0.408 230 A N -1.044 121.822 122.820 0.076 0.000 1.902 230 A HA -0.229 4.097 4.320 0.011 0.000 0.217 230 A C 2.022 179.652 177.584 0.076 0.000 1.181 230 A CA 2.213 54.289 52.037 0.064 0.000 0.623 230 A CB -1.112 17.926 19.000 0.062 0.000 0.818 230 A HN 0.583 nan 8.150 nan 0.000 0.443 231 H N -0.078 119.009 119.070 0.029 0.000 2.321 231 H HA -0.044 4.516 4.556 0.006 0.000 0.300 231 H C 1.733 177.081 175.328 0.033 0.000 1.087 231 H CA 2.054 58.119 56.048 0.028 0.000 1.319 231 H CB -0.255 29.524 29.762 0.028 0.000 1.379 231 H HN 0.431 nan 8.280 nan 0.000 0.501 232 I N -0.139 120.451 120.570 0.033 0.000 2.226 232 I HA -0.261 3.915 4.170 0.011 0.000 0.245 232 I C 2.707 178.803 176.117 -0.035 0.000 1.100 232 I CA 1.492 62.792 61.300 -0.001 0.000 1.374 232 I CB -0.322 37.731 38.000 0.087 0.000 1.057 232 I HN 0.239 nan 8.210 nan 0.000 0.413 233 R N 1.002 121.498 120.500 -0.007 0.000 2.152 233 R HA -0.165 4.182 4.340 0.011 0.000 0.232 233 R C 2.372 178.650 176.300 -0.036 0.000 1.117 233 R CA 1.684 57.780 56.100 -0.005 0.000 0.981 233 R CB -0.125 30.181 30.300 0.010 0.000 0.870 233 R HN 0.459 nan 8.270 nan 0.000 0.451 234 S N -0.646 115.005 115.700 -0.082 0.000 2.522 234 S HA -0.004 4.473 4.470 0.011 0.000 0.227 234 S C 1.064 175.595 174.600 -0.115 0.000 0.986 234 S CA 0.567 58.711 58.200 -0.094 0.000 0.929 234 S CB 0.234 63.365 63.200 -0.116 0.000 0.769 234 S HN 0.302 nan 8.310 nan 0.000 0.529 235 K N 0.558 120.876 120.400 -0.137 0.000 2.592 235 K HA 0.308 4.634 4.320 0.011 0.000 0.203 235 K C -0.287 176.284 176.600 -0.048 0.000 1.070 235 K CA -0.072 56.152 56.287 -0.106 0.000 1.062 235 K CB 1.337 33.738 32.500 -0.165 0.000 0.814 235 K HN 0.268 nan 8.250 nan 0.000 0.502 236 T N 0.166 114.705 114.554 -0.024 0.000 2.868 236 T HA 0.128 4.485 4.350 0.011 0.000 0.306 236 T C -1.320 173.390 174.700 0.017 0.000 1.224 236 T CA -0.693 61.411 62.100 0.006 0.000 1.012 236 T CB 1.389 70.272 68.868 0.026 0.000 1.221 236 T HN 0.210 nan 8.240 nan 0.000 0.499 237 D N 2.242 122.659 120.400 0.029 0.000 2.479 237 D HA 0.201 4.848 4.640 0.011 0.000 0.218 237 D C 0.296 176.627 176.300 0.053 0.000 1.177 237 D CA -0.192 53.829 54.000 0.035 0.000 0.830 237 D CB -0.139 40.680 40.800 0.030 0.000 1.014 237 D HN 0.348 nan 8.370 nan 0.000 0.503 238 L N 1.142 122.404 121.223 0.065 0.000 2.292 238 L HA 0.382 4.729 4.340 0.011 0.000 0.284 238 L C -2.171 174.762 176.870 0.105 0.000 1.065 238 L CA -1.879 53.015 54.840 0.090 0.000 0.806 238 L CB 1.340 43.459 42.059 0.100 0.000 1.175 238 L HN -0.299 nan 8.230 nan 0.000 0.431 239 P HA 0.124 nan 4.420 nan 0.000 0.268 239 P C -1.059 176.331 177.300 0.150 0.000 1.205 239 P CA 0.148 63.327 63.100 0.132 0.000 0.771 239 P CB 0.510 32.320 31.700 0.183 0.000 0.858 240 L N 3.180 124.449 121.223 0.077 0.000 2.341 240 L HA 0.597 4.944 4.340 0.011 0.000 0.278 240 L C 0.055 176.917 176.870 -0.014 0.000 1.005 240 L CA -0.588 54.293 54.840 0.069 0.000 0.818 240 L CB 1.660 43.755 42.059 0.060 0.000 1.259 240 L HN 0.337 nan 8.230 nan 0.000 0.418 241 M N 4.087 123.679 119.600 -0.012 0.000 2.383 241 M HA 0.569 5.055 4.480 0.011 0.000 0.325 241 M C -1.405 174.876 176.300 -0.031 0.000 1.092 241 M CA -0.459 54.776 55.300 -0.107 0.000 0.961 241 M CB 1.911 34.367 32.600 -0.239 0.000 1.672 241 M HN 0.505 nan 8.290 nan 0.000 0.438 242 I N 3.781 124.323 120.570 -0.046 0.000 2.359 242 I HA 0.220 4.397 4.170 0.011 0.000 0.294 242 I C -0.151 175.955 176.117 -0.018 0.000 0.987 242 I CA -0.175 61.115 61.300 -0.015 0.000 1.225 242 I CB 1.584 39.576 38.000 -0.013 0.000 1.366 242 I HN 0.801 nan 8.210 nan 0.000 0.466 243 D N 3.143 123.546 120.400 0.006 0.000 3.061 243 D HA -0.001 4.645 4.640 0.011 0.000 0.243 243 D C 1.436 177.748 176.300 0.022 0.000 1.572 243 D CA 0.557 54.565 54.000 0.013 0.000 1.269 243 D CB 0.195 41.016 40.800 0.036 0.000 1.023 243 D HN 0.459 nan 8.370 nan 0.000 0.280 244 E N 0.202 120.427 120.200 0.042 0.000 2.219 244 E HA -0.025 4.332 4.350 0.011 0.000 0.198 244 E C 1.831 178.444 176.600 0.022 0.000 0.998 244 E CA 1.263 57.687 56.400 0.039 0.000 0.818 244 E CB -0.439 29.291 29.700 0.050 0.000 0.741 244 E HN 0.414 nan 8.360 nan 0.000 0.477 245 G N 0.051 108.863 108.800 0.020 0.000 2.598 245 G HA2 -0.050 3.917 3.960 0.011 0.000 0.215 245 G HA3 -0.050 3.917 3.960 0.011 0.000 0.215 245 G C 0.208 175.112 174.900 0.008 0.000 1.131 245 G CA -0.009 45.100 45.100 0.016 0.000 0.785 245 G HN 0.140 nan 8.290 nan 0.000 0.539 246 L N -0.918 120.306 121.223 0.001 0.000 2.325 246 L HA 0.678 5.024 4.340 0.011 0.000 0.281 246 L C 0.333 177.196 176.870 -0.012 0.000 1.004 246 L CA -0.564 54.270 54.840 -0.009 0.000 0.823 246 L CB 1.782 43.828 42.059 -0.021 0.000 1.236 246 L HN -0.053 nan 8.230 nan 0.000 0.415 247 K N 1.616 122.007 120.400 -0.015 0.000 2.537 247 K HA 0.370 4.696 4.320 0.011 0.000 0.216 247 K C 0.233 176.812 176.600 -0.034 0.000 1.349 247 K CA 0.511 56.786 56.287 -0.021 0.000 0.841 247 K CB 0.595 33.084 32.500 -0.019 0.000 1.659 247 K HN 0.735 nan 8.250 nan 0.000 0.435 248 S N -0.831 114.847 115.700 -0.037 0.000 2.801 248 S HA 0.286 4.763 4.470 0.011 0.000 0.312 248 S C 0.835 175.414 174.600 -0.035 0.000 1.112 248 S CA -0.621 57.551 58.200 -0.046 0.000 0.943 248 S CB 1.452 64.615 63.200 -0.062 0.000 1.269 248 S HN 0.013 nan 8.310 nan 0.000 0.558 249 S N 0.244 115.923 115.700 -0.036 0.000 2.442 249 S HA -0.085 4.392 4.470 0.011 0.000 0.236 249 S C 1.858 176.453 174.600 -0.008 0.000 1.007 249 S CA 1.184 59.369 58.200 -0.025 0.000 0.965 249 S CB -0.587 62.598 63.200 -0.026 0.000 0.773 249 S HN 0.694 nan 8.310 nan 0.000 0.504 250 R N 1.372 121.873 120.500 0.001 0.000 2.083 250 R HA -0.166 4.180 4.340 0.011 0.000 0.237 250 R C 1.787 178.095 176.300 0.014 0.000 1.137 250 R CA 1.760 57.871 56.100 0.019 0.000 0.951 250 R CB -0.146 30.178 30.300 0.039 0.000 0.851 250 R HN 0.249 nan 8.270 nan 0.000 0.434 251 E N 0.041 120.245 120.200 0.006 0.000 2.107 251 E HA -0.154 4.203 4.350 0.011 0.000 0.191 251 E C 1.713 178.312 176.600 -0.001 0.000 0.982 251 E CA 1.249 57.652 56.400 0.005 0.000 0.809 251 E CB -0.191 29.510 29.700 0.002 0.000 0.756 251 E HN 0.235 nan 8.360 nan 0.000 0.459 252 M N 0.665 120.260 119.600 -0.010 0.000 2.108 252 M HA -0.155 4.332 4.480 0.011 0.000 0.261 252 M C 2.110 178.406 176.300 -0.007 0.000 1.066 252 M CA 1.681 56.973 55.300 -0.014 0.000 1.107 252 M CB -0.096 32.490 32.600 -0.023 0.000 1.356 252 M HN -0.054 nan 8.290 nan 0.000 0.406 253 R N -0.616 119.883 120.500 -0.002 0.000 2.091 253 R HA -0.246 4.100 4.340 0.011 0.000 0.238 253 R C 2.366 178.669 176.300 0.005 0.000 1.136 253 R CA 2.272 58.373 56.100 0.003 0.000 0.959 253 R CB -0.464 29.840 30.300 0.007 0.000 0.856 253 R HN 0.695 nan 8.270 nan 0.000 0.437 254 Q N 0.267 120.072 119.800 0.008 0.000 2.079 254 Q HA -0.125 4.221 4.340 0.011 0.000 0.200 254 Q C 2.092 178.098 176.000 0.009 0.000 0.974 254 Q CA 1.536 57.346 55.803 0.012 0.000 0.840 254 Q CB -0.030 28.718 28.738 0.016 0.000 0.898 254 Q HN 0.461 nan 8.270 nan 0.000 0.430 255 I N 0.468 121.041 120.570 0.005 0.000 2.226 255 I HA -0.298 3.879 4.170 0.011 0.000 0.245 255 I C 2.178 178.295 176.117 -0.000 0.000 1.100 255 I CA 1.033 62.334 61.300 0.002 0.000 1.374 255 I CB -0.186 37.809 38.000 -0.007 0.000 1.057 255 I HN 0.296 nan 8.210 nan 0.000 0.413 256 I N 0.517 121.086 120.570 -0.003 0.000 2.202 256 I HA -0.280 3.896 4.170 0.011 0.000 0.242 256 I C 2.588 178.706 176.117 0.002 0.000 1.091 256 I CA 1.187 62.485 61.300 -0.003 0.000 1.368 256 I CB -0.263 37.735 38.000 -0.004 0.000 1.058 256 I HN 0.130 nan 8.210 nan 0.000 0.410 257 K N 1.506 121.909 120.400 0.005 0.000 2.057 257 K HA -0.085 4.241 4.320 0.011 0.000 0.207 257 K C 1.711 178.317 176.600 0.011 0.000 1.049 257 K CA 1.630 57.922 56.287 0.008 0.000 0.931 257 K CB -0.251 32.255 32.500 0.010 0.000 0.714 257 K HN 0.266 nan 8.250 nan 0.000 0.440 258 L N 0.619 121.850 121.223 0.013 0.000 2.592 258 L HA 0.174 4.520 4.340 0.011 0.000 0.227 258 L C -0.302 176.578 176.870 0.017 0.000 1.127 258 L CA 0.044 54.895 54.840 0.019 0.000 0.884 258 L CB -0.320 41.753 42.059 0.024 0.000 1.065 258 L HN 0.242 nan 8.230 nan 0.000 0.457 259 E N 0.056 120.262 120.200 0.011 0.000 2.252 259 E HA -0.274 4.082 4.350 0.011 0.000 0.218 259 E C 1.021 177.627 176.600 0.010 0.000 1.253 259 E CA 0.279 56.683 56.400 0.007 0.000 0.705 259 E CB -0.792 28.912 29.700 0.008 0.000 1.172 259 E HN 0.580 nan 8.360 nan 0.000 0.369 260 A N -0.182 122.645 122.820 0.011 0.000 2.238 260 A HA 0.488 4.815 4.320 0.011 0.000 0.208 260 A C 0.783 178.373 177.584 0.010 0.000 1.177 260 A CA 1.058 53.105 52.037 0.017 0.000 0.804 260 A CB 0.464 19.477 19.000 0.021 0.000 0.823 260 A HN 0.602 nan 8.150 nan 0.000 0.482 261 A N -1.449 121.368 122.820 -0.004 0.000 2.601 261 A HA 0.537 4.864 4.320 0.011 0.000 0.291 261 A C -0.497 177.067 177.584 -0.033 0.000 1.075 261 A CA -0.171 51.856 52.037 -0.017 0.000 0.671 261 A CB 0.234 19.216 19.000 -0.029 0.000 1.277 261 A HN -0.012 nan 8.150 nan 0.000 0.417 262 D N 0.070 120.441 120.400 -0.047 0.000 2.324 262 D HA 0.132 4.779 4.640 0.011 0.000 0.212 262 D C -0.037 176.194 176.300 -0.116 0.000 0.984 262 D CA 1.172 55.136 54.000 -0.062 0.000 0.885 262 D CB 0.460 41.234 40.800 -0.044 0.000 0.996 262 D HN 0.523 nan 8.370 nan 0.000 0.505 263 K N 0.270 120.569 120.400 -0.168 0.000 2.482 263 K HA 0.541 4.868 4.320 0.011 0.000 0.257 263 K C -0.886 175.592 176.600 -0.204 0.000 0.969 263 K CA -0.879 55.258 56.287 -0.249 0.000 0.842 263 K CB 3.485 35.693 32.500 -0.486 0.000 1.359 263 K HN -0.203 nan 8.250 nan 0.000 0.441 264 V N -1.448 118.353 119.914 -0.188 0.000 2.876 264 V HA 0.546 4.672 4.120 0.011 0.000 0.312 264 V C -1.106 174.905 176.094 -0.138 0.000 1.085 264 V CA -0.864 61.356 62.300 -0.133 0.000 0.945 264 V CB 1.920 33.689 31.823 -0.090 0.000 1.017 264 V HN 0.763 nan 8.190 nan 0.000 0.428 265 N N 3.277 121.918 118.700 -0.099 0.000 2.527 265 N HA 0.465 5.212 4.740 0.011 0.000 0.236 265 N C -0.757 174.714 175.510 -0.065 0.000 0.999 265 N CA -0.396 52.606 53.050 -0.080 0.000 0.935 265 N CB 0.647 39.110 38.487 -0.040 0.000 1.132 265 N HN 0.831 nan 8.380 nan 0.000 0.511 266 I N 2.881 123.404 120.570 -0.079 0.000 2.395 266 I HA 0.214 4.390 4.170 0.011 0.000 0.289 266 I C 0.332 176.408 176.117 -0.069 0.000 1.023 266 I CA -0.213 61.044 61.300 -0.072 0.000 1.350 266 I CB 0.795 38.746 38.000 -0.083 0.000 1.409 266 I HN 0.174 nan 8.210 nan 0.000 0.507 267 K N 5.495 125.864 120.400 -0.053 0.000 2.482 267 K HA 0.300 4.626 4.320 0.011 0.000 0.251 267 K C -0.001 176.580 176.600 -0.033 0.000 0.936 267 K CA -0.853 55.405 56.287 -0.047 0.000 0.791 267 K CB 2.464 34.946 32.500 -0.030 0.000 1.213 267 K HN 0.292 nan 8.250 nan 0.000 0.428 268 L N 1.872 123.077 121.223 -0.031 0.000 2.079 268 L HA -0.167 4.180 4.340 0.011 0.000 0.210 268 L C 1.943 178.823 176.870 0.017 0.000 1.081 268 L CA 1.794 56.631 54.840 -0.005 0.000 0.752 268 L CB -0.324 41.737 42.059 0.002 0.000 0.896 268 L HN 0.746 nan 8.230 nan 0.000 0.433 269 M N -1.176 118.432 119.600 0.013 0.000 2.374 269 M HA -0.136 4.351 4.480 0.011 0.000 0.264 269 M C 1.945 178.259 176.300 0.023 0.000 1.067 269 M CA 1.361 56.677 55.300 0.028 0.000 1.103 269 M CB -0.853 31.765 32.600 0.030 0.000 1.402 269 M HN 0.248 nan 8.290 nan 0.000 0.444 270 K N -0.619 119.787 120.400 0.009 0.000 2.323 270 K HA 0.022 4.349 4.320 0.011 0.000 0.197 270 K C 1.813 178.407 176.600 -0.010 0.000 1.043 270 K CA 1.027 57.315 56.287 0.002 0.000 0.997 270 K CB 0.285 32.783 32.500 -0.003 0.000 0.807 270 K HN 0.516 nan 8.250 nan 0.000 0.497 271 C N -2.339 116.955 119.300 -0.009 0.000 3.230 271 C HA 0.504 4.970 4.460 0.011 0.000 0.300 271 C C 1.303 176.298 174.990 0.010 0.000 1.292 271 C CA -0.019 58.987 59.018 -0.019 0.000 1.707 271 C CB 0.055 27.770 27.740 -0.041 0.000 2.181 271 C HN 0.489 nan 8.230 nan 0.000 0.655 272 G N -0.036 108.794 108.800 0.050 0.000 2.141 272 G HA2 0.442 4.408 3.960 0.011 0.000 0.164 272 G HA3 0.442 4.408 3.960 0.011 0.000 0.164 272 G C 0.636 175.664 174.900 0.214 0.000 1.009 272 G CA 0.229 45.407 45.100 0.130 0.000 0.677 272 G HN 2.425 nan 8.290 nan 0.000 0.508 273 G N -1.246 107.635 108.800 0.134 0.000 2.422 273 G HA2 0.122 4.089 3.960 0.011 0.000 0.607 273 G HA3 0.122 4.089 3.960 0.011 0.000 0.607 273 G C 0.821 175.783 174.900 0.104 0.000 1.270 273 G CA -0.078 45.120 45.100 0.164 0.000 0.992 273 G HN 0.896 nan 8.290 nan 0.000 0.499 274 I N -0.711 119.921 120.570 0.103 0.000 2.127 274 I HA -0.158 4.019 4.170 0.011 0.000 0.241 274 I C 2.424 178.535 176.117 -0.009 0.000 1.075 274 I CA 2.285 63.538 61.300 -0.079 0.000 1.334 274 I CB -0.357 37.341 38.000 -0.503 0.000 1.040 274 I HN 0.541 nan 8.210 nan 0.000 0.405 275 Y N 2.459 122.803 120.300 0.073 0.000 2.097 275 Y HA -0.181 4.377 4.550 0.012 0.000 0.282 275 Y C -0.429 175.401 175.900 -0.116 0.000 1.152 275 Y CA 1.669 59.806 58.100 0.060 0.000 1.136 275 Y CB -1.731 36.820 38.460 0.153 0.000 0.975 275 Y HN 0.140 nan 8.280 nan 0.000 0.498 276 P HA -0.093 nan 4.420 nan 0.000 0.221 276 P C 1.204 178.394 177.300 -0.183 0.000 1.150 276 P CA 1.982 64.941 63.100 -0.234 0.000 0.800 276 P CB -0.220 31.374 31.700 -0.176 0.000 0.787 277 A N 0.257 123.000 122.820 -0.129 0.000 1.902 277 A HA -0.104 4.223 4.320 0.011 0.000 0.217 277 A C 2.463 179.934 177.584 -0.190 0.000 1.181 277 A CA 1.632 53.593 52.037 -0.126 0.000 0.623 277 A CB -1.640 17.305 19.000 -0.091 0.000 0.818 277 A HN 0.055 nan 8.150 nan 0.000 0.443 278 V N 0.206 119.975 119.914 -0.241 0.000 2.343 278 V HA -0.269 3.858 4.120 0.011 0.000 0.247 278 V C 2.444 178.201 176.094 -0.562 0.000 1.051 278 V CA 2.325 64.396 62.300 -0.381 0.000 1.036 278 V CB -0.623 31.004 31.823 -0.326 0.000 0.654 278 V HN 0.551 nan 8.190 nan 0.000 0.451 279 K N -0.296 119.849 120.400 -0.425 0.000 2.097 279 K HA -0.117 4.210 4.320 0.011 0.000 0.206 279 K C 2.102 178.585 176.600 -0.196 0.000 1.049 279 K CA 1.281 57.384 56.287 -0.308 0.000 0.933 279 K CB -0.286 32.049 32.500 -0.274 0.000 0.717 279 K HN 0.366 nan 8.250 nan 0.000 0.442 280 L N 0.479 121.593 121.223 -0.181 0.000 2.046 280 L HA -0.185 4.162 4.340 0.011 0.000 0.208 280 L C 2.609 179.417 176.870 -0.104 0.000 1.077 280 L CA 1.036 55.806 54.840 -0.116 0.000 0.747 280 L CB -0.595 41.401 42.059 -0.104 0.000 0.896 280 L HN 0.213 nan 8.230 nan 0.000 0.432 281 A N -0.498 122.229 122.820 -0.156 0.000 1.883 281 A HA -0.260 4.067 4.320 0.011 0.000 0.217 281 A C 1.985 179.559 177.584 -0.016 0.000 1.186 281 A CA 1.749 53.719 52.037 -0.111 0.000 0.624 281 A CB -1.007 17.901 19.000 -0.154 0.000 0.822 281 A HN 0.506 nan 8.150 nan 0.000 0.444 282 H N -1.049 117.983 119.070 -0.063 0.000 2.387 282 H HA -0.134 4.429 4.556 0.010 0.000 0.299 282 H C 2.415 177.712 175.328 -0.052 0.000 1.090 282 H CA 1.373 57.387 56.048 -0.057 0.000 1.332 282 H CB 0.038 29.763 29.762 -0.063 0.000 1.386 282 H HN 0.619 nan 8.280 nan 0.000 0.516 283 Q N 0.357 120.197 119.800 0.066 0.000 2.079 283 Q HA -0.086 4.260 4.340 0.011 0.000 0.200 283 Q C 2.677 178.679 176.000 0.003 0.000 0.974 283 Q CA 1.022 56.836 55.803 0.019 0.000 0.840 283 Q CB 0.001 28.735 28.738 -0.008 0.000 0.898 283 Q HN 0.454 nan 8.270 nan 0.000 0.430 284 A N 1.144 123.959 122.820 -0.009 0.000 1.902 284 A HA -0.273 4.053 4.320 0.011 0.000 0.217 284 A C 1.919 179.495 177.584 -0.013 0.000 1.181 284 A CA 1.681 53.705 52.037 -0.021 0.000 0.623 284 A CB -0.574 18.403 19.000 -0.038 0.000 0.818 284 A HN 0.443 nan 8.150 nan 0.000 0.443 285 E N -0.683 119.518 120.200 0.001 0.000 2.118 285 E HA -0.257 4.099 4.350 0.011 0.000 0.195 285 E C 1.987 178.582 176.600 -0.008 0.000 0.992 285 E CA 1.509 57.908 56.400 -0.002 0.000 0.804 285 E CB -0.224 29.484 29.700 0.014 0.000 0.741 285 E HN 0.674 nan 8.360 nan 0.000 0.458 286 M N -0.003 119.595 119.600 -0.004 0.000 2.108 286 M HA -0.158 4.329 4.480 0.011 0.000 0.261 286 M C 1.811 178.105 176.300 -0.010 0.000 1.066 286 M CA 2.018 57.313 55.300 -0.009 0.000 1.107 286 M CB -0.020 32.576 32.600 -0.006 0.000 1.356 286 M HN 0.186 nan 8.290 nan 0.000 0.406 287 A N -0.484 122.330 122.820 -0.011 0.000 2.307 287 A HA 0.387 4.713 4.320 0.011 0.000 0.218 287 A C 1.347 178.922 177.584 -0.014 0.000 1.228 287 A CA 0.557 52.587 52.037 -0.011 0.000 0.857 287 A CB -0.854 18.139 19.000 -0.012 0.000 0.897 287 A HN 0.819 nan 8.150 nan 0.000 0.495 288 G N -0.217 108.574 108.800 -0.016 0.000 2.221 288 G HA2 -0.240 3.727 3.960 0.011 0.000 0.265 288 G HA3 -0.240 3.727 3.960 0.011 0.000 0.265 288 G C 0.004 174.889 174.900 -0.025 0.000 1.041 288 G CA 0.463 45.553 45.100 -0.018 0.000 0.807 288 G HN 0.514 nan 8.290 nan 0.000 0.502 289 I N 0.505 121.056 120.570 -0.032 0.000 2.325 289 I HA 0.245 4.422 4.170 0.011 0.000 0.291 289 I C 0.851 176.931 176.117 -0.062 0.000 1.019 289 I CA -0.566 60.705 61.300 -0.048 0.000 1.302 289 I CB 1.263 39.234 38.000 -0.049 0.000 1.401 289 I HN 0.234 nan 8.210 nan 0.000 0.485 290 E N 5.126 125.277 120.200 -0.082 0.000 2.384 290 E HA 0.156 4.513 4.350 0.011 0.000 0.266 290 E C -1.174 175.347 176.600 -0.132 0.000 1.012 290 E CA -0.281 56.060 56.400 -0.098 0.000 0.901 290 E CB 0.762 30.388 29.700 -0.122 0.000 0.967 290 E HN 0.603 nan 8.360 nan 0.000 0.435 291 C N 3.386 122.623 119.300 -0.105 0.000 2.454 291 C HA 0.505 4.972 4.460 0.011 0.000 0.336 291 C C -0.386 174.524 174.990 -0.133 0.000 1.189 291 C CA -0.569 58.379 59.018 -0.118 0.000 1.877 291 C CB 1.341 29.034 27.740 -0.080 0.000 2.348 291 C HN 0.807 nan 8.230 nan 0.000 0.508 292 Q N 0.782 120.492 119.800 -0.150 0.000 2.389 292 Q HA 0.690 5.037 4.340 0.011 0.000 0.277 292 Q C -2.002 173.915 176.000 -0.139 0.000 1.082 292 Q CA -0.374 55.338 55.803 -0.151 0.000 0.810 292 Q CB 1.962 30.611 28.738 -0.148 0.000 1.374 292 Q HN 0.587 nan 8.270 nan 0.000 0.422 293 V N 3.447 123.258 119.914 -0.171 0.000 2.311 293 V HA 0.571 4.697 4.120 0.011 0.000 0.275 293 V C 0.507 176.500 176.094 -0.167 0.000 1.022 293 V CA -0.003 62.199 62.300 -0.163 0.000 0.830 293 V CB 0.694 32.406 31.823 -0.186 0.000 1.012 293 V HN 0.861 nan 8.190 nan 0.000 0.452 294 G N 3.552 112.281 108.800 -0.119 0.000 2.736 294 G HA2 0.815 4.782 3.960 0.011 0.000 0.229 294 G HA3 0.815 4.782 3.960 0.011 0.000 0.229 294 G C -0.216 174.615 174.900 -0.115 0.000 1.380 294 G CA 0.184 45.225 45.100 -0.099 0.000 1.040 294 G HN 0.978 nan 8.290 nan 0.000 0.568 295 S N -2.516 113.130 115.700 -0.090 0.000 2.636 295 S HA 0.374 4.850 4.470 0.011 0.000 0.268 295 S C 0.083 174.639 174.600 -0.073 0.000 1.159 295 S CA -0.627 57.518 58.200 -0.092 0.000 0.815 295 S CB 1.367 64.488 63.200 -0.131 0.000 1.130 295 S HN 0.240 nan 8.310 nan 0.000 0.471 296 M N 1.345 120.905 119.600 -0.066 0.000 2.431 296 M HA 0.335 4.822 4.480 0.011 0.000 0.237 296 M C -0.031 176.175 176.300 -0.157 0.000 1.130 296 M CA 0.104 55.362 55.300 -0.070 0.000 1.002 296 M CB -0.406 32.180 32.600 -0.023 0.000 1.524 296 M HN 0.945 nan 8.290 nan 0.000 0.482 297 V N 1.260 121.062 119.914 -0.187 0.000 3.699 297 V HA -0.233 3.893 4.120 0.011 0.000 0.431 297 V C -0.325 175.760 176.094 -0.016 0.000 0.673 297 V CA 0.240 62.375 62.300 -0.275 0.000 1.870 297 V CB -1.870 29.618 31.823 -0.559 0.000 2.310 297 V HN 0.574 nan 8.190 nan 0.000 0.488 298 E N 1.910 122.146 120.200 0.059 0.000 2.355 298 E HA 0.799 5.155 4.350 0.011 0.000 0.261 298 E C 0.347 177.141 176.600 0.325 0.000 0.943 298 E CA -0.183 56.328 56.400 0.185 0.000 0.806 298 E CB 1.610 31.351 29.700 0.068 0.000 1.286 298 E HN 0.831 nan 8.360 nan 0.000 0.424 299 S N -0.286 115.537 115.700 0.203 0.000 2.633 299 S HA 0.059 4.535 4.470 0.011 0.000 0.257 299 S C 0.970 175.666 174.600 0.159 0.000 1.265 299 S CA -0.166 58.131 58.200 0.163 0.000 0.980 299 S CB 0.946 64.148 63.200 0.003 0.000 1.017 299 S HN 0.392 nan 8.310 nan 0.000 0.577 300 S N -0.150 115.637 115.700 0.144 0.000 2.419 300 S HA -0.090 4.387 4.470 0.011 0.000 0.235 300 S C 1.807 176.484 174.600 0.128 0.000 1.019 300 S CA 1.089 59.387 58.200 0.163 0.000 0.982 300 S CB -0.741 62.539 63.200 0.133 0.000 0.789 300 S HN 0.518 nan 8.310 nan 0.000 0.490 301 V N 1.749 121.711 119.914 0.081 0.000 2.223 301 V HA -0.200 3.927 4.120 0.011 0.000 0.244 301 V C 2.651 178.802 176.094 0.095 0.000 1.045 301 V CA 1.902 64.250 62.300 0.080 0.000 1.000 301 V CB -1.252 30.611 31.823 0.065 0.000 0.635 301 V HN 0.545 nan 8.190 nan 0.000 0.445 302 A N -0.600 122.268 122.820 0.080 0.000 1.930 302 A HA -0.171 4.156 4.320 0.011 0.000 0.217 302 A C 2.457 180.059 177.584 0.030 0.000 1.175 302 A CA 2.003 54.076 52.037 0.059 0.000 0.627 302 A CB -0.697 18.332 19.000 0.047 0.000 0.815 302 A HN 0.494 nan 8.150 nan 0.000 0.443 303 S N -0.330 115.396 115.700 0.043 0.000 2.359 303 S HA -0.176 4.301 4.470 0.011 0.000 0.224 303 S C 2.342 176.952 174.600 0.017 0.000 1.035 303 S CA 1.584 59.772 58.200 -0.020 0.000 1.018 303 S CB -0.397 62.880 63.200 0.128 0.000 0.876 303 S HN 0.696 nan 8.310 nan 0.000 0.448 304 S N 1.315 117.132 115.700 0.195 0.000 2.356 304 S HA -0.097 4.379 4.470 0.011 0.000 0.223 304 S C 2.109 176.910 174.600 0.335 0.000 1.032 304 S CA 1.262 59.660 58.200 0.328 0.000 1.005 304 S CB -0.545 62.820 63.200 0.274 0.000 0.867 304 S HN 0.534 nan 8.310 nan 0.000 0.449 305 A N 0.853 123.781 122.820 0.180 0.000 1.908 305 A HA 0.045 4.372 4.320 0.011 0.000 0.218 305 A C 2.357 180.000 177.584 0.098 0.000 1.181 305 A CA 1.984 54.096 52.037 0.125 0.000 0.627 305 A CB -1.697 17.340 19.000 0.061 0.000 0.818 305 A HN 0.647 nan 8.150 nan 0.000 0.445 306 G N -1.345 107.449 108.800 -0.010 0.000 2.418 306 G HA2 -0.148 3.819 3.960 0.011 0.000 0.217 306 G HA3 -0.148 3.819 3.960 0.011 0.000 0.217 306 G C 1.315 176.180 174.900 -0.059 0.000 1.158 306 G CA 1.101 46.132 45.100 -0.116 0.000 0.771 306 G HN 0.401 nan 8.290 nan 0.000 0.545 307 F N 0.757 120.763 119.950 0.093 0.000 2.134 307 F HA 0.033 4.567 4.527 0.011 0.000 0.299 307 F C 2.654 178.563 175.800 0.182 0.000 1.097 307 F CA 0.936 59.015 58.000 0.131 0.000 1.264 307 F CB -0.709 38.288 39.000 -0.006 0.000 1.001 307 F HN 0.206 nan 8.300 nan 0.000 0.479 308 H N -0.870 118.382 119.070 0.304 0.000 2.422 308 H HA -0.111 4.451 4.556 0.011 0.000 0.298 308 H C 2.423 177.910 175.328 0.265 0.000 1.098 308 H CA 1.730 57.948 56.048 0.284 0.000 1.315 308 H CB -0.321 29.548 29.762 0.178 0.000 1.382 308 H HN 0.128 nan 8.280 nan 0.000 0.523 309 V N 0.861 120.929 119.914 0.256 0.000 2.283 309 V HA -0.203 3.924 4.120 0.011 0.000 0.243 309 V C 2.851 179.067 176.094 0.204 0.000 1.039 309 V CA 1.428 63.816 62.300 0.146 0.000 1.016 309 V CB -0.969 30.869 31.823 0.025 0.000 0.650 309 V HN 0.444 nan 8.190 nan 0.000 0.449 310 A N -0.352 122.591 122.820 0.205 0.000 1.892 310 A HA -0.246 4.080 4.320 0.011 0.000 0.218 310 A C 2.005 179.860 177.584 0.453 0.000 1.188 310 A CA 2.104 54.250 52.037 0.182 0.000 0.631 310 A CB -0.848 18.112 19.000 -0.066 0.000 0.822 310 A HN 0.485 nan 8.150 nan 0.000 0.447 311 F N 0.853 121.038 119.950 0.392 0.000 2.451 311 F HA -0.078 4.456 4.527 0.012 0.000 0.299 311 F C 2.590 178.603 175.800 0.355 0.000 1.101 311 F CA 1.348 59.598 58.000 0.417 0.000 1.436 311 F CB -0.030 39.010 39.000 0.067 0.000 1.074 311 F HN 0.347 nan 8.300 nan 0.000 0.553 312 S N -1.830 114.141 115.700 0.453 0.000 2.556 312 S HA 0.143 4.620 4.470 0.011 0.000 0.216 312 S C 0.389 175.125 174.600 0.227 0.000 0.970 312 S CA -0.236 58.165 58.200 0.335 0.000 0.912 312 S CB 0.000 63.385 63.200 0.309 0.000 0.790 312 S HN -0.093 nan 8.310 nan 0.000 0.504 313 K N 1.555 122.090 120.400 0.227 0.000 2.426 313 K HA 0.345 4.671 4.320 0.011 0.000 0.254 313 K C 0.116 176.682 176.600 -0.057 0.000 0.936 313 K CA -0.460 55.850 56.287 0.038 0.000 0.801 313 K CB 2.053 34.593 32.500 0.066 0.000 1.139 313 K HN 0.075 nan 8.250 nan 0.000 0.424 314 K N 1.843 121.914 120.400 -0.548 0.000 2.147 314 K HA -0.096 4.231 4.320 0.011 0.000 0.205 314 K C 1.496 178.031 176.600 -0.109 0.000 1.049 314 K CA 1.077 56.964 56.287 -0.668 0.000 0.936 314 K CB 0.090 32.054 32.500 -0.893 0.000 0.722 314 K HN 0.450 nan 8.250 nan 0.000 0.446 315 I N 1.323 121.854 120.570 -0.065 0.000 2.830 315 I HA -0.034 4.143 4.170 0.011 0.000 0.263 315 I C 0.239 176.380 176.117 0.040 0.000 1.230 315 I CA 0.670 61.967 61.300 -0.006 0.000 1.480 315 I CB 0.167 38.158 38.000 -0.016 0.000 1.095 315 I HN 0.075 nan 8.210 nan 0.000 0.455 316 I N 1.160 121.793 120.570 0.105 0.000 2.291 316 I HA 0.078 4.254 4.170 0.011 0.000 0.292 316 I C 1.199 177.433 176.117 0.196 0.000 1.064 316 I CA 0.066 61.419 61.300 0.089 0.000 1.269 316 I CB 0.624 38.663 38.000 0.065 0.000 1.418 316 I HN 0.177 nan 8.210 nan 0.000 0.485 317 T N 0.124 114.756 114.554 0.130 0.000 3.040 317 T HA 0.170 4.527 4.350 0.011 0.000 0.250 317 T C 0.492 175.350 174.700 0.263 0.000 1.058 317 T CA -0.136 62.102 62.100 0.230 0.000 0.988 317 T CB 0.077 69.032 68.868 0.145 0.000 0.993 317 T HN 0.568 nan 8.240 nan 0.000 0.519 318 S N 0.460 116.184 115.700 0.040 0.000 2.570 318 S HA 0.744 5.221 4.470 0.011 0.000 0.270 318 S C -1.048 173.358 174.600 -0.323 0.000 1.149 318 S CA -0.544 57.638 58.200 -0.031 0.000 0.837 318 S CB 1.923 65.221 63.200 0.163 0.000 1.124 318 S HN 0.851 nan 8.310 nan 0.000 0.465 319 V N -1.524 118.194 119.914 -0.326 0.000 2.876 319 V HA 0.815 4.941 4.120 0.011 0.000 0.312 319 V C -0.886 175.162 176.094 -0.077 0.000 1.085 319 V CA -0.734 61.389 62.300 -0.294 0.000 0.945 319 V CB 1.731 33.343 31.823 -0.352 0.000 1.017 319 V HN 1.058 nan 8.190 nan 0.000 0.428 320 E N 2.997 123.139 120.200 -0.098 0.000 3.352 320 E HA 0.515 4.871 4.350 0.011 0.000 0.254 320 E C -1.761 174.774 176.600 -0.109 0.000 1.229 320 E CA -0.221 56.150 56.400 -0.048 0.000 0.949 320 E CB 1.506 31.194 29.700 -0.020 0.000 1.373 320 E HN 0.695 nan 8.360 nan 0.000 0.392 321 L N 1.527 122.690 121.223 -0.099 0.000 2.454 321 L HA 0.286 4.633 4.340 0.011 0.000 0.258 321 L C 0.659 177.588 176.870 0.099 0.000 1.025 321 L CA -0.186 54.560 54.840 -0.157 0.000 0.901 321 L CB 1.361 43.076 42.059 -0.574 0.000 1.210 321 L HN 0.219 nan 8.230 nan 0.000 0.457 322 T N -3.540 110.998 114.554 -0.027 0.000 3.200 322 T HA 0.156 4.513 4.350 0.011 0.000 0.284 322 T C 1.583 176.124 174.700 -0.265 0.000 1.009 322 T CA 0.306 62.355 62.100 -0.085 0.000 0.907 322 T CB 0.792 69.590 68.868 -0.118 0.000 1.120 322 T HN 0.473 nan 8.240 nan 0.000 0.534 323 G N 3.023 111.669 108.800 -0.256 0.000 2.476 323 G HA2 -0.130 3.837 3.960 0.011 0.000 0.218 323 G HA3 -0.130 3.837 3.960 0.011 0.000 0.218 323 G C -0.669 173.991 174.900 -0.401 0.000 1.164 323 G CA 0.831 45.646 45.100 -0.476 0.000 0.768 323 G HN 0.464 nan 8.290 nan 0.000 0.560 324 P HA 0.014 nan 4.420 nan 0.000 0.222 324 P C 1.665 178.853 177.300 -0.186 0.000 1.147 324 P CA 0.672 63.773 63.100 0.002 0.000 0.790 324 P CB -0.037 31.747 31.700 0.139 0.000 0.780 325 L N -1.557 119.450 121.223 -0.360 0.000 2.529 325 L HA 0.075 4.422 4.340 0.011 0.000 0.223 325 L C 1.905 178.640 176.870 -0.225 0.000 1.113 325 L CA 0.883 55.538 54.840 -0.308 0.000 0.861 325 L CB -0.270 41.585 42.059 -0.340 0.000 1.012 325 L HN -0.058 nan 8.230 nan 0.000 0.461 326 K N -0.640 119.546 120.400 -0.357 0.000 2.335 326 K HA 0.154 4.481 4.320 0.011 0.000 0.195 326 K C 0.003 176.429 176.600 -0.289 0.000 1.058 326 K CA 0.003 56.065 56.287 -0.376 0.000 0.988 326 K CB 0.430 32.578 32.500 -0.587 0.000 0.880 326 K HN -0.052 nan 8.250 nan 0.000 0.513 327 F N 1.326 121.227 119.950 -0.082 0.000 2.389 327 F HA 0.033 4.566 4.527 0.011 0.000 0.337 327 F C 1.936 177.710 175.800 -0.042 0.000 1.112 327 F CA -0.485 57.478 58.000 -0.062 0.000 1.192 327 F CB 0.922 39.883 39.000 -0.065 0.000 1.185 327 F HN -0.019 nan 8.300 nan 0.000 0.552 328 T N -2.052 112.615 114.554 0.189 0.000 3.067 328 T HA 0.213 4.569 4.350 0.011 0.000 0.257 328 T C 0.340 175.079 174.700 0.065 0.000 1.105 328 T CA 0.309 62.464 62.100 0.091 0.000 1.104 328 T CB -0.137 68.768 68.868 0.063 0.000 0.925 328 T HN 0.438 nan 8.240 nan 0.000 0.498 329 K N 0.739 121.176 120.400 0.063 0.000 2.498 329 K HA 0.564 4.891 4.320 0.011 0.000 0.254 329 K C -2.041 174.548 176.600 -0.019 0.000 0.933 329 K CA -0.805 55.485 56.287 0.005 0.000 0.806 329 K CB 2.167 34.646 32.500 -0.035 0.000 1.301 329 K HN -0.004 nan 8.250 nan 0.000 0.432 330 D N 2.046 122.435 120.400 -0.018 0.000 2.934 330 D HA 0.212 4.859 4.640 0.011 0.000 0.230 330 D C 0.437 176.704 176.300 -0.054 0.000 1.204 330 D CA -0.695 53.290 54.000 -0.025 0.000 0.873 330 D CB 1.519 42.360 40.800 0.068 0.000 1.645 330 D HN 0.562 nan 8.370 nan 0.000 0.502 331 I N 0.257 120.772 120.570 -0.092 0.000 3.111 331 I HA 0.375 4.551 4.170 0.011 0.000 0.272 331 I C 0.840 176.882 176.117 -0.125 0.000 1.268 331 I CA 0.043 61.268 61.300 -0.126 0.000 1.467 331 I CB 0.117 38.013 38.000 -0.172 0.000 1.087 331 I HN 0.194 nan 8.210 nan 0.000 0.467 332 G N 1.899 110.660 108.800 -0.065 0.000 2.644 332 G HA2 0.401 4.367 3.960 0.011 0.000 0.307 332 G HA3 0.401 4.367 3.960 0.011 0.000 0.307 332 G C -0.541 174.370 174.900 0.019 0.000 1.250 332 G CA -0.588 44.487 45.100 -0.042 0.000 0.996 332 G HN 0.358 nan 8.290 nan 0.000 0.489 333 N N 0.119 118.842 118.700 0.038 0.000 2.599 333 N HA 0.126 4.873 4.740 0.011 0.000 0.309 333 N C -0.589 174.996 175.510 0.125 0.000 1.743 333 N CA -0.569 52.527 53.050 0.076 0.000 0.918 333 N CB 0.679 39.195 38.487 0.048 0.000 1.339 333 N HN 0.297 nan 8.380 nan 0.000 0.493 334 L N 1.894 123.216 121.223 0.165 0.000 2.477 334 L HA 0.188 4.535 4.340 0.011 0.000 0.272 334 L C 0.020 177.031 176.870 0.235 0.000 1.157 334 L CA 0.083 55.033 54.840 0.183 0.000 0.889 334 L CB -0.129 42.075 42.059 0.243 0.000 1.158 334 L HN 0.421 nan 8.230 nan 0.000 0.473 335 H N 4.328 123.424 119.070 0.044 0.000 2.580 335 H HA 0.367 4.929 4.556 0.011 0.000 0.322 335 H C -1.335 173.979 175.328 -0.022 0.000 1.082 335 H CA 0.142 56.227 56.048 0.060 0.000 1.383 335 H CB 0.373 30.137 29.762 0.003 0.000 1.450 335 H HN 0.623 nan 8.280 nan 0.000 0.505 336 Y N 2.307 122.265 120.300 -0.570 0.000 2.549 336 Y HA 0.249 4.806 4.550 0.011 0.000 0.339 336 Y C 0.077 175.673 175.900 -0.507 0.000 1.053 336 Y CA -0.789 57.080 58.100 -0.385 0.000 1.105 336 Y CB 1.769 40.118 38.460 -0.185 0.000 1.258 336 Y HN 0.667 nan 8.280 nan 0.000 0.478 337 D N 1.789 122.154 120.400 -0.058 0.000 2.861 337 D HA 0.163 4.810 4.640 0.011 0.000 0.357 337 D C -0.838 175.499 176.300 0.062 0.000 1.250 337 D CA 0.012 54.013 54.000 0.002 0.000 0.802 337 D CB 0.981 41.829 40.800 0.080 0.000 1.141 337 D HN 0.175 nan 8.370 nan 0.000 0.489 338 V N 3.189 123.090 119.914 -0.022 0.000 2.726 338 V HA -0.066 4.061 4.120 0.011 0.000 0.304 338 V C -0.821 175.171 176.094 -0.171 0.000 1.115 338 V CA -0.107 62.083 62.300 -0.184 0.000 1.264 338 V CB 0.195 31.802 31.823 -0.360 0.000 0.867 338 V HN 0.284 nan 8.190 nan 0.000 0.498 339 P HA 0.176 nan 4.420 nan 0.000 0.258 339 P C -0.496 176.423 177.300 -0.634 0.000 1.403 339 P CA 0.308 63.082 63.100 -0.543 0.000 0.826 339 P CB -0.095 31.228 31.700 -0.628 0.000 1.414 340 F N -0.087 119.831 119.950 -0.053 0.000 2.620 340 F HA 0.531 5.065 4.527 0.011 0.000 0.320 340 F C 0.040 175.837 175.800 -0.006 0.000 1.069 340 F CA -1.509 56.489 58.000 -0.002 0.000 0.953 340 F CB 1.302 40.294 39.000 -0.014 0.000 1.322 340 F HN -0.325 nan 8.300 nan 0.000 0.479 341 I N 1.654 122.347 120.570 0.205 0.000 2.498 341 I HA 0.618 4.795 4.170 0.011 0.000 0.290 341 I C -1.285 174.880 176.117 0.081 0.000 1.032 341 I CA -0.679 60.581 61.300 -0.067 0.000 1.073 341 I CB 1.452 39.231 38.000 -0.368 0.000 1.251 341 I HN 0.601 nan 8.210 nan 0.000 0.426 342 R N 6.860 127.311 120.500 -0.081 0.000 2.673 342 R HA 0.668 5.015 4.340 0.011 0.000 0.281 342 R C -1.534 174.557 176.300 -0.350 0.000 0.991 342 R CA -0.963 55.111 56.100 -0.043 0.000 0.896 342 R CB 1.960 32.256 30.300 -0.008 0.000 1.201 342 R HN 0.507 nan 8.270 nan 0.000 0.457 343 L N 2.831 123.685 121.223 -0.615 0.000 2.307 343 L HA 0.341 4.688 4.340 0.011 0.000 0.282 343 L C 0.268 177.003 176.870 -0.225 0.000 1.051 343 L CA -0.928 53.569 54.840 -0.572 0.000 0.804 343 L CB 1.160 42.657 42.059 -0.937 0.000 1.197 343 L HN 0.737 nan 8.230 nan 0.000 0.431 344 N N 1.069 119.711 118.700 -0.097 0.000 2.328 344 N HA 0.042 4.789 4.740 0.011 0.000 0.277 344 N C -0.042 175.522 175.510 0.090 0.000 1.286 344 N CA -0.397 52.648 53.050 -0.010 0.000 0.949 344 N CB 0.430 38.910 38.487 -0.012 0.000 1.136 344 N HN 0.500 nan 8.380 nan 0.000 0.550 345 E N -1.668 118.578 120.200 0.077 0.000 2.499 345 E HA 0.100 4.457 4.350 0.011 0.000 0.199 345 E C -0.541 176.081 176.600 0.036 0.000 1.016 345 E CA -0.240 56.214 56.400 0.091 0.000 0.933 345 E CB 0.186 29.932 29.700 0.077 0.000 1.050 345 E HN 0.439 nan 8.360 nan 0.000 0.462 346 K N 2.746 123.170 120.400 0.040 0.000 2.382 346 K HA 0.099 4.425 4.320 0.011 0.000 0.275 346 K C -2.240 174.366 176.600 0.009 0.000 1.009 346 K CA -1.440 54.860 56.287 0.022 0.000 0.970 346 K CB 0.116 32.633 32.500 0.028 0.000 0.934 346 K HN -0.032 nan 8.250 nan 0.000 0.479 347 P HA -0.090 nan 4.420 nan 0.000 0.268 347 P C 0.636 177.916 177.300 -0.033 0.000 1.208 347 P CA 0.442 63.525 63.100 -0.029 0.000 0.777 347 P CB 0.606 32.294 31.700 -0.019 0.000 0.875 348 G N 1.573 110.334 108.800 -0.065 0.000 2.574 348 G HA2 -0.319 3.648 3.960 0.011 0.000 0.286 348 G HA3 -0.319 3.648 3.960 0.011 0.000 0.286 348 G C 0.870 175.660 174.900 -0.183 0.000 1.212 348 G CA 0.292 45.344 45.100 -0.080 0.000 0.979 348 G HN 0.487 nan 8.290 nan 0.000 0.557 349 L N 2.230 123.385 121.223 -0.114 0.000 2.551 349 L HA 0.288 4.635 4.340 0.011 0.000 0.228 349 L C 2.401 179.320 176.870 0.081 0.000 1.153 349 L CA 1.064 55.838 54.840 -0.111 0.000 0.851 349 L CB -0.734 41.336 42.059 0.019 0.000 0.959 349 L HN 2.009 nan 8.230 nan 0.000 0.451 350 G N 1.652 110.486 108.800 0.056 0.000 2.198 350 G HA2 -0.295 3.672 3.960 0.011 0.000 0.260 350 G HA3 -0.295 3.672 3.960 0.011 0.000 0.260 350 G C 0.163 175.107 174.900 0.073 0.000 1.025 350 G CA 0.730 45.881 45.100 0.085 0.000 0.769 350 G HN 0.530 nan 8.290 nan 0.000 0.507 351 I N -4.237 116.367 120.570 0.056 0.000 2.934 351 I HA 0.944 5.121 4.170 0.011 0.000 0.306 351 I C -0.655 175.461 176.117 -0.002 0.000 1.110 351 I CA -1.708 59.613 61.300 0.035 0.000 1.019 351 I CB 2.060 40.084 38.000 0.041 0.000 1.227 351 I HN -0.131 nan 8.210 nan 0.000 0.434 352 E N 3.861 124.046 120.200 -0.025 0.000 2.179 352 E HA 0.554 4.910 4.350 0.011 0.000 0.275 352 E C -0.945 175.574 176.600 -0.135 0.000 0.945 352 E CA -0.566 55.799 56.400 -0.058 0.000 0.792 352 E CB 1.903 31.584 29.700 -0.032 0.000 1.125 352 E HN 0.387 nan 8.360 nan 0.000 0.397 353 I N 2.662 123.085 120.570 -0.245 0.000 2.331 353 I HA 0.184 4.361 4.170 0.011 0.000 0.292 353 I C 0.073 176.053 176.117 -0.228 0.000 0.998 353 I CA -0.733 60.342 61.300 -0.375 0.000 1.267 353 I CB 0.827 38.285 38.000 -0.903 0.000 1.386 353 I HN 0.426 nan 8.210 nan 0.000 0.476 354 N N 6.442 125.038 118.700 -0.173 0.000 2.439 354 N HA 0.066 4.813 4.740 0.011 0.000 0.243 354 N C 0.892 176.325 175.510 -0.128 0.000 1.088 354 N CA 0.054 53.036 53.050 -0.112 0.000 0.940 354 N CB 0.739 39.178 38.487 -0.079 0.000 1.180 354 N HN 0.453 nan 8.380 nan 0.000 0.505 355 E N 1.749 121.885 120.200 -0.106 0.000 2.265 355 E HA -0.150 4.207 4.350 0.011 0.000 0.196 355 E C 0.255 176.812 176.600 -0.072 0.000 0.996 355 E CA 0.835 57.175 56.400 -0.099 0.000 0.832 355 E CB 0.369 30.041 29.700 -0.046 0.000 0.756 355 E HN 0.655 nan 8.360 nan 0.000 0.491 356 D N 0.368 120.738 120.400 -0.051 0.000 2.123 356 D HA -0.085 4.562 4.640 0.011 0.000 0.200 356 D C 1.829 178.103 176.300 -0.042 0.000 0.976 356 D CA 1.192 55.173 54.000 -0.032 0.000 0.831 356 D CB -0.068 40.719 40.800 -0.021 0.000 0.974 356 D HN 0.110 nan 8.370 nan 0.000 0.469 357 T N 1.849 116.367 114.554 -0.060 0.000 2.777 357 T HA -0.120 4.237 4.350 0.011 0.000 0.266 357 T C 1.990 176.638 174.700 -0.088 0.000 1.040 357 T CA 0.338 62.398 62.100 -0.066 0.000 1.141 357 T CB -0.303 68.522 68.868 -0.072 0.000 0.868 357 T HN 0.009 nan 8.240 nan 0.000 0.444 358 L N 1.479 122.625 121.223 -0.129 0.000 1.971 358 L HA -0.146 4.201 4.340 0.011 0.000 0.215 358 L C 2.446 179.245 176.870 -0.118 0.000 1.072 358 L CA 1.859 56.590 54.840 -0.182 0.000 0.758 358 L CB -0.834 41.039 42.059 -0.311 0.000 0.889 358 L HN 0.095 nan 8.230 nan 0.000 0.433 359 Q N -0.257 119.499 119.800 -0.073 0.000 2.096 359 Q HA -0.285 4.062 4.340 0.011 0.000 0.204 359 Q C 2.228 178.237 176.000 0.016 0.000 0.982 359 Q CA 1.992 57.801 55.803 0.010 0.000 0.850 359 Q CB -0.411 28.347 28.738 0.034 0.000 0.901 359 Q HN 0.740 nan 8.270 nan 0.000 0.422 360 E N 0.385 120.581 120.200 -0.007 0.000 2.118 360 E HA -0.152 4.205 4.350 0.011 0.000 0.195 360 E C 1.700 178.297 176.600 -0.004 0.000 0.992 360 E CA 0.710 57.108 56.400 -0.002 0.000 0.804 360 E CB 0.038 29.730 29.700 -0.014 0.000 0.741 360 E HN 0.296 nan 8.360 nan 0.000 0.458 361 L N 0.627 121.836 121.223 -0.023 0.000 2.591 361 L HA 0.091 4.437 4.340 0.011 0.000 0.228 361 L C 0.629 177.505 176.870 0.009 0.000 1.133 361 L CA -0.053 54.770 54.840 -0.028 0.000 0.880 361 L CB 0.215 42.230 42.059 -0.073 0.000 1.033 361 L HN -0.059 nan 8.230 nan 0.000 0.450 362 T N 0.008 114.582 114.554 0.034 0.000 2.814 362 T HA 0.129 4.485 4.350 0.011 0.000 0.297 362 T C 1.205 175.946 174.700 0.069 0.000 0.956 362 T CA -0.189 61.951 62.100 0.067 0.000 1.123 362 T CB 2.343 71.290 68.868 0.132 0.000 0.902 362 T HN -0.145 nan 8.240 nan 0.000 0.528 363 V N 3.094 123.037 119.914 0.049 0.000 2.672 363 V HA 0.295 4.421 4.120 0.011 0.000 0.242 363 V C 0.098 176.289 176.094 0.162 0.000 1.059 363 V CA 0.720 63.101 62.300 0.134 0.000 1.081 363 V CB -0.369 31.636 31.823 0.302 0.000 0.752 363 V HN 0.910 nan 8.190 nan 0.000 0.472 364 F N -0.002 119.903 119.950 -0.074 0.000 2.654 364 F HA 0.773 5.307 4.527 0.011 0.000 0.308 364 F C -0.986 174.699 175.800 -0.193 0.000 1.108 364 F CA -1.235 56.656 58.000 -0.182 0.000 0.957 364 F CB 1.243 40.040 39.000 -0.339 0.000 1.309 364 F HN 0.144 nan 8.300 nan 0.000 0.446 365 Q N 1.063 120.922 119.800 0.098 0.000 2.565 365 Q HA 0.745 5.092 4.340 0.011 0.000 0.294 365 Q C -2.349 173.739 176.000 0.148 0.000 1.005 365 Q CA -0.980 54.875 55.803 0.088 0.000 0.771 365 Q CB 3.466 32.190 28.738 -0.023 0.000 1.486 365 Q HN 0.753 nan 8.270 nan 0.000 0.422 366 D N -0.251 120.187 120.400 0.063 0.000 2.665 366 D HA 0.592 5.238 4.640 0.011 0.000 0.287 366 D C -1.452 174.710 176.300 -0.230 0.000 1.266 366 D CA -0.429 53.555 54.000 -0.026 0.000 0.830 366 D CB 2.327 43.175 40.800 0.079 0.000 1.356 366 D HN 0.609 nan 8.370 nan 0.000 0.437 367 I N 0.937 121.355 120.570 -0.255 0.000 2.619 367 I HA 0.370 4.547 4.170 0.011 0.000 0.292 367 I C -0.629 175.335 176.117 -0.255 0.000 1.100 367 I CA -0.961 60.123 61.300 -0.361 0.000 1.043 367 I CB 2.443 40.146 38.000 -0.495 0.000 1.239 367 I HN -0.009 nan 8.210 nan 0.000 0.420 368 V N 6.286 126.059 119.914 -0.236 0.000 2.417 368 V HA 0.580 4.706 4.120 0.011 0.000 0.291 368 V C -0.046 175.966 176.094 -0.136 0.000 1.024 368 V CA -0.488 61.706 62.300 -0.177 0.000 0.861 368 V CB 1.762 33.475 31.823 -0.184 0.000 0.985 368 V HN 0.745 nan 8.190 nan 0.000 0.436 369 R N 0.000 120.436 120.500 -0.106 0.000 2.786 369 R HA 0.000 4.347 4.340 0.011 0.000 0.208 369 R CA 0.000 56.053 56.100 -0.079 0.000 0.921 369 R CB 0.000 30.256 30.300 -0.073 0.000 0.687 369 R HN 0.000 nan 8.270 nan 0.000 0.535