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 1m0s_1_B DATA FIRST_RESID 1 DATA SEQUENCE MNQLEMKKLA AQAALQYVKA DRIVGVGSGS TVNCFIEALG TIKDKIQGAV DATA SEQUENCE AASKESEELL RKQGIEVFNA NDVSSLDIYV DGADEINPQK MMIKGGGAAL DATA SEQUENCE TREKIVAALA KKFICIVDSS KQVDVLGSTF PLPVEVIPMA RSQVGRKLAA DATA SEQUENCE LGGSPEYREG VVTDNGNVIL DVHNFSILNP VEIEKELNNV AGVVTNGIFA DATA SEQUENCE LRGADVVIVG TPEGAKVID 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 0.000 176.300 176.300 -0.001 0.000 1.140 1 M CA 0.000 55.300 55.300 0.000 0.000 0.988 1 M CB 0.000 32.600 32.600 0.000 0.000 1.302 2 N N 0.804 119.504 118.700 -0.000 0.000 2.413 2 N HA 0.327 5.020 4.740 -0.078 0.000 0.266 2 N C 0.102 175.610 175.510 -0.003 0.000 1.238 2 N CA -0.286 52.764 53.050 -0.001 0.000 0.972 2 N CB 0.349 38.836 38.487 0.001 0.000 1.210 2 N HN 0.892 nan 8.380 nan 0.000 0.547 3 Q N -1.241 118.557 119.800 -0.004 0.000 2.170 3 Q HA -0.081 4.213 4.340 -0.078 0.000 0.203 3 Q C 1.502 177.498 176.000 -0.006 0.000 0.976 3 Q CA 0.888 56.686 55.803 -0.008 0.000 0.858 3 Q CB -0.233 28.499 28.738 -0.010 0.000 0.907 3 Q HN 0.569 nan 8.270 nan 0.000 0.433 4 L N 1.112 122.333 121.223 -0.002 0.000 2.046 4 L HA -0.201 4.092 4.340 -0.078 0.000 0.208 4 L C 2.142 179.013 176.870 0.002 0.000 1.077 4 L CA 2.085 56.926 54.840 0.000 0.000 0.747 4 L CB -0.445 41.615 42.059 0.002 0.000 0.896 4 L HN 0.112 nan 8.230 nan 0.000 0.432 5 E N -0.617 119.584 120.200 0.002 0.000 2.106 5 E HA -0.214 4.089 4.350 -0.078 0.000 0.192 5 E C 2.099 178.701 176.600 0.004 0.000 0.984 5 E CA 1.652 58.055 56.400 0.004 0.000 0.806 5 E CB -0.321 29.381 29.700 0.003 0.000 0.750 5 E HN 0.544 nan 8.360 nan 0.000 0.458 6 M N -0.032 119.568 119.600 -0.001 0.000 2.175 6 M HA -0.110 4.323 4.480 -0.078 0.000 0.264 6 M C 2.079 178.377 176.300 -0.003 0.000 1.063 6 M CA 1.465 56.763 55.300 -0.003 0.000 1.119 6 M CB -0.081 32.514 32.600 -0.009 0.000 1.377 6 M HN 0.007 nan 8.290 nan 0.000 0.415 7 K N 0.282 120.680 120.400 -0.004 0.000 2.057 7 K HA -0.156 4.118 4.320 -0.078 0.000 0.207 7 K C 1.894 178.503 176.600 0.015 0.000 1.049 7 K CA 1.302 57.588 56.287 -0.002 0.000 0.931 7 K CB -0.127 32.370 32.500 -0.004 0.000 0.714 7 K HN 0.332 nan 8.250 nan 0.000 0.440 8 K N 0.822 121.233 120.400 0.018 0.000 2.097 8 K HA -0.076 4.197 4.320 -0.078 0.000 0.205 8 K C 2.133 178.754 176.600 0.034 0.000 1.050 8 K CA 0.967 57.272 56.287 0.030 0.000 0.938 8 K CB -0.115 32.398 32.500 0.021 0.000 0.718 8 K HN 0.092 nan 8.250 nan 0.000 0.442 9 L N 0.565 121.802 121.223 0.024 0.000 2.046 9 L HA -0.187 4.106 4.340 -0.078 0.000 0.208 9 L C 2.641 179.530 176.870 0.033 0.000 1.077 9 L CA 1.190 56.045 54.840 0.025 0.000 0.747 9 L CB -0.630 41.438 42.059 0.015 0.000 0.896 9 L HN 0.208 nan 8.230 nan 0.000 0.432 10 A N 0.025 122.857 122.820 0.021 0.000 1.902 10 A HA -0.157 4.117 4.320 -0.078 0.000 0.217 10 A C 2.537 180.142 177.584 0.035 0.000 1.181 10 A CA 1.693 53.737 52.037 0.012 0.000 0.623 10 A CB -0.707 18.282 19.000 -0.019 0.000 0.818 10 A HN 0.400 nan 8.150 nan 0.000 0.443 11 A N -0.744 122.114 122.820 0.064 0.000 1.902 11 A HA -0.247 4.027 4.320 -0.078 0.000 0.217 11 A C 2.231 179.945 177.584 0.217 0.000 1.181 11 A CA 1.867 54.003 52.037 0.164 0.000 0.623 11 A CB -0.619 18.497 19.000 0.192 0.000 0.818 11 A HN 0.675 nan 8.150 nan 0.000 0.443 12 Q N -0.515 119.363 119.800 0.130 0.000 2.084 12 Q HA -0.132 4.161 4.340 -0.078 0.000 0.202 12 Q C 2.162 178.234 176.000 0.119 0.000 0.978 12 Q CA 1.587 57.455 55.803 0.109 0.000 0.844 12 Q CB -0.336 28.440 28.738 0.063 0.000 0.898 12 Q HN 0.588 nan 8.270 nan 0.000 0.426 13 A N 0.703 123.585 122.820 0.104 0.000 1.972 13 A HA -0.058 4.216 4.320 -0.078 0.000 0.219 13 A C 2.236 179.930 177.584 0.183 0.000 1.169 13 A CA 1.462 53.566 52.037 0.112 0.000 0.635 13 A CB -0.745 18.308 19.000 0.088 0.000 0.810 13 A HN 0.549 nan 8.150 nan 0.000 0.446 14 A N -0.702 122.228 122.820 0.184 0.000 2.019 14 A HA 0.017 4.291 4.320 -0.078 0.000 0.219 14 A C 1.898 179.700 177.584 0.363 0.000 1.164 14 A CA 1.437 53.602 52.037 0.213 0.000 0.644 14 A CB -0.453 18.492 19.000 -0.091 0.000 0.805 14 A HN 0.387 nan 8.150 nan 0.000 0.449 15 L N 0.594 122.015 121.223 0.329 0.000 2.081 15 L HA -0.275 4.018 4.340 -0.078 0.000 0.212 15 L C 2.837 179.803 176.870 0.160 0.000 1.080 15 L CA 2.446 57.438 54.840 0.253 0.000 0.754 15 L CB -0.946 41.197 42.059 0.140 0.000 0.893 15 L HN 0.786 nan 8.230 nan 0.000 0.433 16 Q N -2.486 117.371 119.800 0.094 0.000 2.443 16 Q HA -0.240 4.053 4.340 -0.078 0.000 0.213 16 Q C 1.497 177.387 176.000 -0.183 0.000 0.982 16 Q CA 1.764 57.526 55.803 -0.069 0.000 0.894 16 Q CB -0.525 28.114 28.738 -0.165 0.000 0.947 16 Q HN 0.502 nan 8.270 nan 0.000 0.480 17 Y N 0.298 120.633 120.300 0.059 0.000 2.500 17 Y HA 0.206 4.710 4.550 -0.075 0.000 0.270 17 Y C 0.485 176.424 175.900 0.065 0.000 1.134 17 Y CA -0.360 57.770 58.100 0.049 0.000 1.293 17 Y CB 1.023 39.502 38.460 0.032 0.000 1.063 17 Y HN -0.095 nan 8.280 nan 0.000 0.534 18 V N 2.842 122.876 119.914 0.199 0.000 2.455 18 V HA 0.131 4.204 4.120 -0.078 0.000 0.273 18 V C 0.073 176.217 176.094 0.083 0.000 1.045 18 V CA -0.689 61.705 62.300 0.156 0.000 0.976 18 V CB 0.531 32.451 31.823 0.162 0.000 0.993 18 V HN 0.000 nan 8.190 nan 0.000 0.475 19 K N 3.052 123.495 120.400 0.070 0.000 2.156 19 K HA 0.732 5.006 4.320 -0.078 0.000 0.250 19 K C 0.153 176.773 176.600 0.034 0.000 0.955 19 K CA -0.508 55.803 56.287 0.040 0.000 0.855 19 K CB 2.202 34.723 32.500 0.035 0.000 1.101 19 K HN 0.707 nan 8.250 nan 0.000 0.434 20 A N 1.409 124.242 122.820 0.022 0.000 2.466 20 A HA 0.106 4.379 4.320 -0.078 0.000 0.238 20 A C -0.215 177.380 177.584 0.018 0.000 1.074 20 A CA 0.307 52.355 52.037 0.019 0.000 0.774 20 A CB -0.189 18.819 19.000 0.012 0.000 1.015 20 A HN 0.872 nan 8.150 nan 0.000 0.498 21 D N -0.309 120.102 120.400 0.020 0.000 2.772 21 D HA -0.120 4.473 4.640 -0.078 0.000 0.233 21 D C -0.146 176.159 176.300 0.007 0.000 1.143 21 D CA 1.359 55.368 54.000 0.016 0.000 0.700 21 D CB -0.845 39.961 40.800 0.011 0.000 1.076 21 D HN 0.578 nan 8.370 nan 0.000 0.430 22 R N -0.280 120.229 120.500 0.014 0.000 2.837 22 R HA 0.627 4.921 4.340 -0.078 0.000 0.271 22 R C 0.366 176.669 176.300 0.004 0.000 0.993 22 R CA -0.875 55.225 56.100 0.000 0.000 0.931 22 R CB 1.308 31.619 30.300 0.017 0.000 1.206 22 R HN 0.023 nan 8.270 nan 0.000 0.474 23 I N 1.832 122.380 120.570 -0.038 0.000 2.342 23 I HA 0.194 4.317 4.170 -0.078 0.000 0.291 23 I C 0.120 176.257 176.117 0.033 0.000 1.010 23 I CA -0.796 60.486 61.300 -0.031 0.000 1.308 23 I CB 1.410 39.295 38.000 -0.192 0.000 1.400 23 I HN 0.033 nan 8.210 nan 0.000 0.488 24 V N 5.552 125.519 119.914 0.089 0.000 2.439 24 V HA 0.414 4.487 4.120 -0.078 0.000 0.282 24 V C 0.792 176.976 176.094 0.149 0.000 1.039 24 V CA -0.582 61.795 62.300 0.127 0.000 0.913 24 V CB 1.374 33.297 31.823 0.167 0.000 0.983 24 V HN 0.894 nan 8.190 nan 0.000 0.460 25 G N 2.919 111.816 108.800 0.162 0.000 2.353 25 G HA2 0.545 4.459 3.960 -0.078 0.000 0.284 25 G HA3 0.545 4.459 3.960 -0.078 0.000 0.284 25 G C -0.609 174.418 174.900 0.211 0.000 1.172 25 G CA -0.225 45.021 45.100 0.243 0.000 0.854 25 G HN 0.994 nan 8.290 nan 0.000 0.485 26 V N 2.111 122.152 119.914 0.211 0.000 2.789 26 V HA 0.940 5.014 4.120 -0.078 0.000 0.311 26 V C 0.599 176.730 176.094 0.061 0.000 1.073 26 V CA 0.188 62.525 62.300 0.062 0.000 0.921 26 V CB 1.666 33.609 31.823 0.199 0.000 1.009 26 V HN 0.947 nan 8.190 nan 0.000 0.426 27 G N 2.876 111.558 108.800 -0.197 0.000 2.873 27 G HA2 0.561 4.475 3.960 -0.078 0.000 0.170 27 G HA3 0.561 4.475 3.960 -0.078 0.000 0.170 27 G C -0.046 174.876 174.900 0.036 0.000 1.608 27 G CA 0.200 45.264 45.100 -0.060 0.000 1.084 27 G HN 1.429 nan 8.290 nan 0.000 0.563 28 S N -2.845 112.868 115.700 0.021 0.000 2.596 28 S HA 0.674 5.098 4.470 -0.078 0.000 0.270 28 S C -0.314 174.293 174.600 0.011 0.000 1.155 28 S CA 0.806 59.028 58.200 0.035 0.000 0.827 28 S CB 1.205 64.441 63.200 0.060 0.000 1.130 28 S HN 2.397 nan 8.310 nan 0.000 0.467 29 G N 1.260 110.070 108.800 0.017 0.000 2.479 29 G HA2 0.002 3.915 3.960 -0.078 0.000 0.686 29 G HA3 0.002 3.915 3.960 -0.078 0.000 0.686 29 G C 0.628 175.531 174.900 0.005 0.000 1.295 29 G CA 0.516 45.619 45.100 0.005 0.000 0.922 29 G HN 1.730 nan 8.290 nan 0.000 0.582 30 S N -1.319 114.380 115.700 -0.000 0.000 2.382 30 S HA -0.125 4.298 4.470 -0.078 0.000 0.228 30 S C 2.208 176.810 174.600 0.004 0.000 1.027 30 S CA 2.711 60.913 58.200 0.003 0.000 0.991 30 S CB -0.577 62.623 63.200 -0.001 0.000 0.823 30 S HN 1.252 nan 8.310 nan 0.000 0.469 31 T N 1.958 116.505 114.554 -0.011 0.000 2.812 31 T HA 0.072 4.375 4.350 -0.078 0.000 0.264 31 T C 1.890 176.603 174.700 0.022 0.000 1.042 31 T CA 1.159 63.254 62.100 -0.009 0.000 1.140 31 T CB -0.525 68.317 68.868 -0.043 0.000 0.870 31 T HN 0.275 nan 8.240 nan 0.000 0.445 32 V N 2.639 122.561 119.914 0.013 0.000 2.515 32 V HA -0.142 3.932 4.120 -0.078 0.000 0.250 32 V C 2.312 178.479 176.094 0.122 0.000 1.058 32 V CA 1.298 63.641 62.300 0.071 0.000 1.064 32 V CB -0.654 31.180 31.823 0.018 0.000 0.675 32 V HN 0.434 nan 8.190 nan 0.000 0.461 33 N N -0.380 118.358 118.700 0.063 0.000 2.223 33 N HA -0.148 4.546 4.740 -0.078 0.000 0.185 33 N C 1.693 177.232 175.510 0.048 0.000 1.016 33 N CA 1.703 54.781 53.050 0.047 0.000 0.863 33 N CB -0.610 37.893 38.487 0.026 0.000 0.983 33 N HN 0.470 nan 8.380 nan 0.000 0.429 34 C N -0.234 119.104 119.300 0.065 0.000 2.450 34 C HA 0.041 4.454 4.460 -0.078 0.000 0.279 34 C C 2.436 177.487 174.990 0.102 0.000 1.335 34 C CA -0.331 58.724 59.018 0.062 0.000 1.749 34 C CB -1.355 26.420 27.740 0.058 0.000 1.963 34 C HN 0.362 nan 8.230 nan 0.000 0.501 35 F N 1.745 121.680 119.950 -0.026 0.000 2.186 35 F HA 0.002 4.481 4.527 -0.080 0.000 0.299 35 F C 2.020 177.809 175.800 -0.019 0.000 1.090 35 F CA 1.267 59.251 58.000 -0.026 0.000 1.307 35 F CB -0.465 38.507 39.000 -0.046 0.000 1.019 35 F HN 0.146 nan 8.300 nan 0.000 0.489 36 I N 0.284 120.800 120.570 -0.089 0.000 2.226 36 I HA -0.275 3.848 4.170 -0.078 0.000 0.245 36 I C 2.243 178.256 176.117 -0.173 0.000 1.100 36 I CA 1.565 62.757 61.300 -0.180 0.000 1.374 36 I CB -0.524 37.450 38.000 -0.043 0.000 1.057 36 I HN 0.189 nan 8.210 nan 0.000 0.413 37 E N 0.921 121.064 120.200 -0.096 0.000 2.077 37 E HA -0.221 4.083 4.350 -0.078 0.000 0.193 37 E C 2.362 178.898 176.600 -0.108 0.000 0.989 37 E CA 1.301 57.655 56.400 -0.076 0.000 0.800 37 E CB -0.192 29.487 29.700 -0.034 0.000 0.746 37 E HN 0.525 nan 8.360 nan 0.000 0.452 38 A N 1.195 123.933 122.820 -0.135 0.000 1.902 38 A HA -0.171 4.102 4.320 -0.078 0.000 0.217 38 A C 2.121 179.575 177.584 -0.216 0.000 1.181 38 A CA 0.953 52.908 52.037 -0.138 0.000 0.623 38 A CB -0.445 18.506 19.000 -0.082 0.000 0.818 38 A HN 0.131 nan 8.150 nan 0.000 0.443 39 L N 0.117 121.105 121.223 -0.391 0.000 2.042 39 L HA -0.097 4.196 4.340 -0.078 0.000 0.210 39 L C 2.617 179.376 176.870 -0.185 0.000 1.076 39 L CA 1.912 56.534 54.840 -0.363 0.000 0.749 39 L CB -1.448 40.312 42.059 -0.497 0.000 0.893 39 L HN 0.394 nan 8.230 nan 0.000 0.432 40 G N -2.199 106.510 108.800 -0.150 0.000 2.469 40 G HA2 -0.303 3.610 3.960 -0.078 0.000 0.220 40 G HA3 -0.303 3.610 3.960 -0.078 0.000 0.220 40 G C 1.530 176.389 174.900 -0.070 0.000 1.136 40 G CA 1.312 46.358 45.100 -0.090 0.000 0.759 40 G HN 0.385 nan 8.290 nan 0.000 0.562 41 T N 0.974 115.484 114.554 -0.074 0.000 2.897 41 T HA -0.079 4.225 4.350 -0.078 0.000 0.271 41 T C 1.890 176.565 174.700 -0.042 0.000 1.084 41 T CA 1.329 63.398 62.100 -0.051 0.000 1.123 41 T CB -0.220 68.619 68.868 -0.047 0.000 0.865 41 T HN 0.643 nan 8.240 nan 0.000 0.496 42 I N -2.341 118.198 120.570 -0.052 0.000 3.966 42 I HA 0.448 4.572 4.170 -0.078 0.000 0.324 42 I C 1.490 177.588 176.117 -0.031 0.000 1.517 42 I CA -0.513 60.767 61.300 -0.035 0.000 1.117 42 I CB 0.058 38.041 38.000 -0.030 0.000 1.190 42 I HN -0.103 nan 8.210 nan 0.000 0.466 43 K N 3.103 123.479 120.400 -0.040 0.000 2.067 43 K HA -0.327 3.946 4.320 -0.078 0.000 0.226 43 K C 1.429 178.022 176.600 -0.011 0.000 1.046 43 K CA 3.241 59.509 56.287 -0.031 0.000 0.967 43 K CB -0.368 32.114 32.500 -0.030 0.000 0.749 43 K HN 0.741 nan 8.250 nan 0.000 0.456 44 D N -0.453 119.942 120.400 -0.008 0.000 2.350 44 D HA -0.156 4.437 4.640 -0.078 0.000 0.216 44 D C 1.703 178.007 176.300 0.007 0.000 0.968 44 D CA 1.054 55.055 54.000 0.001 0.000 0.894 44 D CB -0.068 40.731 40.800 -0.001 0.000 0.909 44 D HN 0.416 nan 8.370 nan 0.000 0.520 45 K N 0.648 121.050 120.400 0.004 0.000 2.243 45 K HA -0.000 4.273 4.320 -0.078 0.000 0.201 45 K C 0.893 177.504 176.600 0.018 0.000 1.051 45 K CA 0.216 56.508 56.287 0.009 0.000 0.970 45 K CB -0.083 32.420 32.500 0.005 0.000 0.755 45 K HN 0.457 nan 8.250 nan 0.000 0.465 46 I N -1.518 119.065 120.570 0.022 0.000 2.664 46 I HA 0.167 4.291 4.170 -0.078 0.000 0.308 46 I C 1.012 177.165 176.117 0.060 0.000 0.984 46 I CA -0.763 60.560 61.300 0.038 0.000 1.213 46 I CB 1.733 39.756 38.000 0.039 0.000 1.379 46 I HN 0.008 nan 8.210 nan 0.000 0.501 47 Q N 3.124 122.970 119.800 0.077 0.000 2.212 47 Q HA 0.336 4.629 4.340 -0.078 0.000 0.199 47 Q C 0.656 176.814 176.000 0.263 0.000 0.950 47 Q CA 0.978 56.856 55.803 0.126 0.000 0.863 47 Q CB 0.276 29.051 28.738 0.062 0.000 0.944 47 Q HN 1.091 nan 8.270 nan 0.000 0.465 48 G N -0.678 108.274 108.800 0.252 0.000 2.344 48 G HA2 0.469 4.382 3.960 -0.078 0.000 0.282 48 G HA3 0.469 4.382 3.960 -0.078 0.000 0.282 48 G C -1.888 173.179 174.900 0.277 0.000 1.281 48 G CA -0.447 44.870 45.100 0.362 0.000 0.877 48 G HN 0.441 nan 8.290 nan 0.000 0.494 49 A N -1.564 121.452 122.820 0.327 0.000 2.587 49 A HA 0.838 5.111 4.320 -0.078 0.000 0.293 49 A C -1.416 176.318 177.584 0.249 0.000 1.087 49 A CA -0.428 51.743 52.037 0.224 0.000 0.692 49 A CB 1.896 20.981 19.000 0.141 0.000 1.291 49 A HN 1.712 nan 8.150 nan 0.000 0.407 50 V N 1.068 121.094 119.914 0.186 0.000 2.409 50 V HA 0.704 4.777 4.120 -0.078 0.000 0.291 50 V C 0.420 176.605 176.094 0.151 0.000 1.020 50 V CA -0.012 62.385 62.300 0.162 0.000 0.848 50 V CB 1.232 33.125 31.823 0.118 0.000 0.990 50 V HN 1.401 nan 8.190 nan 0.000 0.430 51 A N 3.619 126.516 122.820 0.129 0.000 2.337 51 A HA 0.838 5.111 4.320 -0.078 0.000 0.331 51 A C 0.760 178.418 177.584 0.123 0.000 1.137 51 A CA -0.012 52.104 52.037 0.131 0.000 0.807 51 A CB 1.694 20.752 19.000 0.097 0.000 1.250 51 A HN 1.214 nan 8.150 nan 0.000 0.468 52 A N 0.761 123.673 122.820 0.154 0.000 2.278 52 A HA 0.511 4.784 4.320 -0.078 0.000 0.212 52 A C 0.779 178.424 177.584 0.103 0.000 1.213 52 A CA 0.875 52.996 52.037 0.140 0.000 0.840 52 A CB -0.696 18.437 19.000 0.221 0.000 0.866 52 A HN 1.959 nan 8.150 nan 0.000 0.489 53 S N -2.267 113.484 115.700 0.084 0.000 2.567 53 S HA 0.404 4.828 4.470 -0.078 0.000 0.270 53 S C 0.126 174.757 174.600 0.051 0.000 1.152 53 S CA -0.571 57.668 58.200 0.065 0.000 0.835 53 S CB 0.961 64.199 63.200 0.063 0.000 1.115 53 S HN 0.131 nan 8.310 nan 0.000 0.459 54 K N 0.472 120.897 120.400 0.042 0.000 2.097 54 K HA -0.116 4.157 4.320 -0.078 0.000 0.206 54 K C 1.792 178.410 176.600 0.029 0.000 1.049 54 K CA 1.720 58.026 56.287 0.032 0.000 0.933 54 K CB -0.222 32.295 32.500 0.027 0.000 0.717 54 K HN 0.668 nan 8.250 nan 0.000 0.442 55 E N 1.022 121.241 120.200 0.031 0.000 2.077 55 E HA -0.116 4.188 4.350 -0.078 0.000 0.193 55 E C 1.827 178.444 176.600 0.028 0.000 0.989 55 E CA 1.593 58.009 56.400 0.027 0.000 0.800 55 E CB -0.172 29.545 29.700 0.028 0.000 0.746 55 E HN 0.053 nan 8.360 nan 0.000 0.452 56 S N 0.463 116.186 115.700 0.038 0.000 2.368 56 S HA -0.160 4.263 4.470 -0.078 0.000 0.225 56 S C 1.748 176.369 174.600 0.035 0.000 1.030 56 S CA 1.285 59.510 58.200 0.042 0.000 0.999 56 S CB -0.304 62.933 63.200 0.061 0.000 0.844 56 S HN 0.372 nan 8.310 nan 0.000 0.459 57 E N 0.740 120.961 120.200 0.035 0.000 2.058 57 E HA -0.179 4.125 4.350 -0.078 0.000 0.194 57 E C 2.199 178.805 176.600 0.010 0.000 0.997 57 E CA 1.006 57.421 56.400 0.025 0.000 0.801 57 E CB -0.094 29.620 29.700 0.024 0.000 0.746 57 E HN 0.274 nan 8.360 nan 0.000 0.450 58 E N 0.686 120.892 120.200 0.010 0.000 2.051 58 E HA -0.150 4.153 4.350 -0.078 0.000 0.192 58 E C 2.228 178.828 176.600 -0.001 0.000 0.991 58 E CA 0.803 57.205 56.400 0.002 0.000 0.799 58 E CB -0.225 29.478 29.700 0.005 0.000 0.748 58 E HN 0.286 nan 8.360 nan 0.000 0.449 59 L N 0.153 121.378 121.223 0.003 0.000 2.083 59 L HA -0.166 4.127 4.340 -0.078 0.000 0.209 59 L C 2.584 179.448 176.870 -0.011 0.000 1.083 59 L CA 0.704 55.543 54.840 -0.003 0.000 0.752 59 L CB -0.402 41.659 42.059 0.003 0.000 0.899 59 L HN 0.109 nan 8.230 nan 0.000 0.433 60 L N -0.687 120.531 121.223 -0.007 0.000 2.056 60 L HA -0.179 4.114 4.340 -0.078 0.000 0.207 60 L C 2.885 179.742 176.870 -0.022 0.000 1.078 60 L CA 1.252 56.083 54.840 -0.015 0.000 0.749 60 L CB -0.398 41.662 42.059 0.002 0.000 0.901 60 L HN 0.185 nan 8.230 nan 0.000 0.433 61 R N 0.096 120.584 120.500 -0.021 0.000 2.096 61 R HA -0.152 4.141 4.340 -0.078 0.000 0.235 61 R C 2.174 178.459 176.300 -0.026 0.000 1.127 61 R CA 1.127 57.210 56.100 -0.028 0.000 0.968 61 R CB -0.257 30.026 30.300 -0.028 0.000 0.861 61 R HN 0.333 nan 8.270 nan 0.000 0.440 62 K N 0.346 120.733 120.400 -0.021 0.000 2.360 62 K HA -0.100 4.173 4.320 -0.078 0.000 0.201 62 K C 1.742 178.328 176.600 -0.024 0.000 1.046 62 K CA 0.752 57.027 56.287 -0.020 0.000 0.945 62 K CB 0.151 32.642 32.500 -0.015 0.000 0.750 62 K HN 0.100 nan 8.250 nan 0.000 0.464 63 Q N -0.624 119.158 119.800 -0.029 0.000 2.360 63 Q HA 0.051 4.345 4.340 -0.078 0.000 0.202 63 Q C 0.858 176.838 176.000 -0.034 0.000 0.915 63 Q CA 0.624 56.406 55.803 -0.035 0.000 0.943 63 Q CB 1.114 29.822 28.738 -0.049 0.000 1.064 63 Q HN 0.507 nan 8.270 nan 0.000 0.511 64 G N 1.382 110.164 108.800 -0.031 0.000 2.137 64 G HA2 -0.258 3.655 3.960 -0.078 0.000 0.237 64 G HA3 -0.258 3.655 3.960 -0.078 0.000 0.237 64 G C 0.055 174.937 174.900 -0.030 0.000 1.002 64 G CA 0.001 45.083 45.100 -0.030 0.000 0.702 64 G HN 0.312 nan 8.290 nan 0.000 0.515 65 I N 0.746 121.297 120.570 -0.032 0.000 2.359 65 I HA 0.321 4.444 4.170 -0.078 0.000 0.294 65 I C 0.720 176.812 176.117 -0.041 0.000 0.987 65 I CA -0.711 60.575 61.300 -0.024 0.000 1.225 65 I CB 1.553 39.542 38.000 -0.019 0.000 1.366 65 I HN 0.233 nan 8.210 nan 0.000 0.466 66 E N 5.536 125.703 120.200 -0.055 0.000 2.376 66 E HA 0.207 4.510 4.350 -0.078 0.000 0.266 66 E C -1.224 175.264 176.600 -0.185 0.000 1.009 66 E CA -0.355 55.943 56.400 -0.171 0.000 0.902 66 E CB 0.930 30.473 29.700 -0.262 0.000 0.972 66 E HN 0.338 nan 8.360 nan 0.000 0.439 67 V N 6.065 125.846 119.914 -0.221 0.000 2.394 67 V HA 0.317 4.390 4.120 -0.078 0.000 0.282 67 V C -0.430 175.531 176.094 -0.222 0.000 1.031 67 V CA -0.423 61.812 62.300 -0.108 0.000 0.881 67 V CB 0.586 32.385 31.823 -0.041 0.000 0.982 67 V HN 0.538 nan 8.190 nan 0.000 0.451 68 F N 2.532 122.493 119.950 0.017 0.000 2.483 68 F HA 0.514 4.997 4.527 -0.073 0.000 0.329 68 F C 0.764 176.573 175.800 0.016 0.000 1.064 68 F CA -0.814 57.195 58.000 0.015 0.000 0.986 68 F CB 1.177 40.187 39.000 0.016 0.000 1.218 68 F HN 0.386 nan 8.300 nan 0.000 0.484 69 N N 0.705 119.538 118.700 0.221 0.000 2.524 69 N HA 0.267 4.961 4.740 -0.078 0.000 0.283 69 N C 0.676 176.254 175.510 0.113 0.000 1.142 69 N CA 0.081 53.205 53.050 0.125 0.000 0.984 69 N CB 1.604 40.141 38.487 0.084 0.000 1.155 69 N HN 0.763 nan 8.380 nan 0.000 0.467 70 A N 2.801 125.662 122.820 0.069 0.000 1.940 70 A HA -0.220 4.054 4.320 -0.078 0.000 0.219 70 A C 1.665 179.264 177.584 0.025 0.000 1.176 70 A CA 1.583 53.642 52.037 0.037 0.000 0.631 70 A CB -0.742 18.265 19.000 0.012 0.000 0.814 70 A HN 0.808 nan 8.150 nan 0.000 0.446 71 N N -0.048 118.671 118.700 0.031 0.000 2.443 71 N HA -0.107 4.587 4.740 -0.078 0.000 0.184 71 N C 0.434 175.961 175.510 0.028 0.000 1.037 71 N CA 0.924 53.988 53.050 0.023 0.000 0.896 71 N CB -0.067 38.435 38.487 0.025 0.000 0.959 71 N HN 0.436 nan 8.380 nan 0.000 0.442 72 D N 0.128 120.557 120.400 0.049 0.000 2.347 72 D HA -0.019 4.574 4.640 -0.078 0.000 0.213 72 D C 0.548 176.842 176.300 -0.010 0.000 0.985 72 D CA 0.476 54.506 54.000 0.051 0.000 0.879 72 D CB 0.249 41.134 40.800 0.141 0.000 0.919 72 D HN 0.155 nan 8.370 nan 0.000 0.526 73 V N -1.757 118.141 119.914 -0.027 0.000 2.960 73 V HA 0.543 4.616 4.120 -0.078 0.000 0.315 73 V C 0.888 176.959 176.094 -0.037 0.000 1.087 73 V CA -0.564 61.700 62.300 -0.059 0.000 0.982 73 V CB 2.044 33.812 31.823 -0.092 0.000 1.039 73 V HN -0.080 nan 8.190 nan 0.000 0.437 74 S N 0.479 116.156 115.700 -0.039 0.000 2.524 74 S HA 0.424 4.847 4.470 -0.078 0.000 0.215 74 S C 0.602 175.185 174.600 -0.028 0.000 0.986 74 S CA 0.405 58.588 58.200 -0.028 0.000 0.911 74 S CB -0.055 63.131 63.200 -0.023 0.000 0.805 74 S HN 1.764 nan 8.310 nan 0.000 0.501 75 S N -0.422 115.257 115.700 -0.035 0.000 2.597 75 S HA 0.600 5.023 4.470 -0.078 0.000 0.274 75 S C -2.206 172.376 174.600 -0.031 0.000 1.132 75 S CA -0.882 57.302 58.200 -0.028 0.000 0.835 75 S CB 0.621 63.809 63.200 -0.019 0.000 1.092 75 S HN 0.355 nan 8.310 nan 0.000 0.457 76 L N 2.805 124.018 121.223 -0.017 0.000 2.381 76 L HA 0.529 4.822 4.340 -0.078 0.000 0.268 76 L C 0.108 176.989 176.870 0.017 0.000 0.997 76 L CA -0.903 53.935 54.840 -0.003 0.000 0.818 76 L CB 2.005 44.070 42.059 0.011 0.000 1.310 76 L HN 0.693 nan 8.230 nan 0.000 0.416 77 D N 1.897 122.314 120.400 0.028 0.000 2.097 77 D HA 0.030 4.623 4.640 -0.078 0.000 0.197 77 D C 0.403 176.740 176.300 0.061 0.000 0.984 77 D CA 1.562 55.589 54.000 0.044 0.000 0.826 77 D CB 0.427 41.257 40.800 0.050 0.000 0.973 77 D HN 0.467 nan 8.370 nan 0.000 0.460 78 I N -3.913 116.699 120.570 0.070 0.000 2.969 78 I HA 0.551 4.675 4.170 -0.078 0.000 0.307 78 I C -1.619 174.548 176.117 0.083 0.000 1.149 78 I CA -1.275 60.064 61.300 0.065 0.000 1.008 78 I CB 2.857 40.892 38.000 0.058 0.000 1.232 78 I HN -0.204 nan 8.210 nan 0.000 0.435 79 Y N 3.941 124.151 120.300 -0.150 0.000 2.354 79 Y HA 0.684 5.232 4.550 -0.003 0.000 0.330 79 Y C -1.759 173.921 175.900 -0.367 0.000 1.011 79 Y CA -0.767 57.176 58.100 -0.262 0.000 1.099 79 Y CB 1.861 40.085 38.460 -0.393 0.000 1.179 79 Y HN 0.476 nan 8.280 nan 0.000 0.442 80 V N 6.278 125.709 119.914 -0.805 0.000 2.370 80 V HA 0.452 4.525 4.120 -0.078 0.000 0.283 80 V C -0.824 174.691 176.094 -0.966 0.000 1.023 80 V CA -0.258 61.540 62.300 -0.836 0.000 0.857 80 V CB 1.311 32.502 31.823 -1.054 0.000 0.985 80 V HN 0.799 nan 8.190 nan 0.000 0.443 81 D N 2.488 122.457 120.400 -0.719 0.000 2.609 81 D HA 0.621 5.214 4.640 -0.078 0.000 0.239 81 D C 0.143 176.328 176.300 -0.192 0.000 1.229 81 D CA 0.015 53.721 54.000 -0.491 0.000 0.808 81 D CB 2.574 43.010 40.800 -0.607 0.000 1.448 81 D HN 0.613 nan 8.370 nan 0.000 0.433 82 G N -0.343 108.369 108.800 -0.147 0.000 2.531 82 G HA2 0.773 4.687 3.960 -0.078 0.000 0.281 82 G HA3 0.773 4.687 3.960 -0.078 0.000 0.281 82 G C -0.998 173.824 174.900 -0.130 0.000 1.382 82 G CA 0.024 45.052 45.100 -0.121 0.000 1.045 82 G HN 0.667 nan 8.290 nan 0.000 0.533 83 A N -1.697 121.022 122.820 -0.168 0.000 2.612 83 A HA 0.592 4.865 4.320 -0.078 0.000 0.293 83 A C 0.017 177.432 177.584 -0.282 0.000 1.075 83 A CA -0.369 51.529 52.037 -0.231 0.000 0.680 83 A CB 1.073 19.933 19.000 -0.234 0.000 1.279 83 A HN 0.409 nan 8.150 nan 0.000 0.411 84 D N 0.298 120.458 120.400 -0.401 0.000 2.213 84 D HA 0.091 4.684 4.640 -0.078 0.000 0.205 84 D C 0.044 176.032 176.300 -0.520 0.000 0.961 84 D CA 1.338 54.926 54.000 -0.686 0.000 0.853 84 D CB 0.600 40.536 40.800 -1.439 0.000 0.967 84 D HN 0.663 nan 8.370 nan 0.000 0.496 85 E N -0.293 119.710 120.200 -0.329 0.000 2.390 85 E HA 0.583 4.886 4.350 -0.078 0.000 0.277 85 E C -1.139 175.372 176.600 -0.149 0.000 0.939 85 E CA -0.553 55.734 56.400 -0.188 0.000 0.769 85 E CB 3.254 32.894 29.700 -0.100 0.000 1.251 85 E HN -0.106 nan 8.360 nan 0.000 0.450 86 I N 2.577 123.076 120.570 -0.117 0.000 2.644 86 I HA 0.292 4.415 4.170 -0.078 0.000 0.291 86 I C -1.452 174.617 176.117 -0.081 0.000 1.180 86 I CA -0.634 60.599 61.300 -0.111 0.000 1.040 86 I CB 1.401 39.319 38.000 -0.136 0.000 1.255 86 I HN 0.610 nan 8.210 nan 0.000 0.422 87 N N 6.896 125.554 118.700 -0.069 0.000 2.448 87 N HA 0.554 5.248 4.740 -0.078 0.000 0.274 87 N C -2.479 172.999 175.510 -0.054 0.000 1.239 87 N CA -1.918 51.100 53.050 -0.053 0.000 0.982 87 N CB 0.075 38.538 38.487 -0.041 0.000 1.199 87 N HN 0.227 nan 8.380 nan 0.000 0.576 88 P HA -0.036 nan 4.420 nan 0.000 0.225 88 P C 0.220 177.495 177.300 -0.041 0.000 1.148 88 P CA 1.282 64.358 63.100 -0.040 0.000 0.779 88 P CB 0.198 31.880 31.700 -0.030 0.000 0.780 89 Q N -0.855 118.919 119.800 -0.043 0.000 2.320 89 Q HA 0.140 4.433 4.340 -0.078 0.000 0.201 89 Q C 0.245 176.210 176.000 -0.058 0.000 0.910 89 Q CA 0.106 55.883 55.803 -0.042 0.000 0.946 89 Q CB -0.381 28.337 28.738 -0.034 0.000 1.062 89 Q HN 0.119 nan 8.270 nan 0.000 0.503 90 K N -0.848 119.507 120.400 -0.075 0.000 3.281 90 K HA -0.202 4.072 4.320 -0.078 0.000 0.295 90 K C -0.528 175.994 176.600 -0.130 0.000 1.233 90 K CA 0.541 56.760 56.287 -0.113 0.000 0.866 90 K CB -1.936 30.491 32.500 -0.121 0.000 1.265 90 K HN 0.318 nan 8.250 nan 0.000 0.482 91 M N 0.757 120.304 119.600 -0.087 0.000 2.249 91 M HA 0.401 4.834 4.480 -0.078 0.000 0.351 91 M C 0.243 176.499 176.300 -0.072 0.000 1.180 91 M CA 0.236 55.500 55.300 -0.060 0.000 1.127 91 M CB 0.980 33.564 32.600 -0.026 0.000 1.546 91 M HN 0.068 nan 8.290 nan 0.000 0.461 92 M N 2.582 122.149 119.600 -0.054 0.000 2.716 92 M HA 0.612 5.045 4.480 -0.078 0.000 0.307 92 M C -1.013 175.279 176.300 -0.013 0.000 1.223 92 M CA -0.884 54.359 55.300 -0.095 0.000 0.871 92 M CB 2.446 34.904 32.600 -0.237 0.000 1.739 92 M HN 0.424 nan 8.290 nan 0.000 0.475 93 I N 1.796 122.333 120.570 -0.055 0.000 2.433 93 I HA 0.522 4.645 4.170 -0.078 0.000 0.292 93 I C -0.481 175.583 176.117 -0.089 0.000 1.001 93 I CA -0.455 60.864 61.300 0.033 0.000 1.119 93 I CB 1.536 39.597 38.000 0.102 0.000 1.289 93 I HN 0.700 nan 8.210 nan 0.000 0.438 94 K N 2.503 122.884 120.400 -0.031 0.000 2.439 94 K HA 0.752 5.026 4.320 -0.078 0.000 0.260 94 K C 0.280 176.943 176.600 0.106 0.000 1.032 94 K CA -0.570 55.648 56.287 -0.115 0.000 0.882 94 K CB 2.404 34.624 32.500 -0.466 0.000 1.420 94 K HN 0.718 nan 8.250 nan 0.000 0.455 95 G N -0.439 108.420 108.800 0.099 0.000 2.192 95 G HA2 -0.190 3.723 3.960 -0.078 0.000 0.193 95 G HA3 -0.190 3.723 3.960 -0.078 0.000 0.193 95 G C 0.810 175.823 174.900 0.189 0.000 0.999 95 G CA 0.141 45.339 45.100 0.164 0.000 0.659 95 G HN 0.758 nan 8.290 nan 0.000 0.503 96 G N 0.751 109.692 108.800 0.235 0.000 2.422 96 G HA2 0.220 4.133 3.960 -0.078 0.000 0.218 96 G HA3 0.220 4.133 3.960 -0.078 0.000 0.218 96 G C 1.556 176.546 174.900 0.150 0.000 1.146 96 G CA 1.490 46.779 45.100 0.315 0.000 0.769 96 G HN 1.476 nan 8.290 nan 0.000 0.547 97 G N -0.633 108.223 108.800 0.094 0.000 3.181 97 G HA2 0.409 4.323 3.960 -0.078 0.000 0.219 97 G HA3 0.409 4.323 3.960 -0.078 0.000 0.219 97 G C 1.107 176.047 174.900 0.068 0.000 1.182 97 G CA 0.685 45.824 45.100 0.065 0.000 0.791 97 G HN 1.316 nan 8.290 nan 0.000 0.537 98 A N -1.622 121.247 122.820 0.082 0.000 2.816 98 A HA -0.063 4.211 4.320 -0.078 0.000 0.270 98 A C 1.645 179.280 177.584 0.085 0.000 1.413 98 A CA 1.585 53.669 52.037 0.079 0.000 0.866 98 A CB -1.559 17.476 19.000 0.058 0.000 1.032 98 A HN 1.598 nan 8.150 nan 0.000 0.642 99 A N -0.535 122.343 122.820 0.096 0.000 2.535 99 A HA 0.540 4.813 4.320 -0.078 0.000 0.273 99 A C 1.497 179.170 177.584 0.148 0.000 1.267 99 A CA 0.585 52.686 52.037 0.105 0.000 0.940 99 A CB -0.642 18.415 19.000 0.095 0.000 1.101 99 A HN 1.639 nan 8.150 nan 0.000 0.521 100 L N -2.728 118.600 121.223 0.176 0.000 2.079 100 L HA -0.100 4.193 4.340 -0.078 0.000 0.210 100 L C 1.993 179.009 176.870 0.244 0.000 1.081 100 L CA 2.182 57.189 54.840 0.278 0.000 0.752 100 L CB -1.645 40.597 42.059 0.304 0.000 0.896 100 L HN 0.124 nan 8.230 nan 0.000 0.433 101 T N 0.200 114.839 114.554 0.142 0.000 2.674 101 T HA -0.117 4.186 4.350 -0.078 0.000 0.265 101 T C 2.070 176.812 174.700 0.070 0.000 1.039 101 T CA 1.925 64.075 62.100 0.083 0.000 1.150 101 T CB -0.193 68.711 68.868 0.059 0.000 0.864 101 T HN 0.385 nan 8.240 nan 0.000 0.427 102 R N 0.741 121.289 120.500 0.080 0.000 2.115 102 R HA -0.004 4.289 4.340 -0.078 0.000 0.230 102 R C 2.506 178.844 176.300 0.064 0.000 1.111 102 R CA 1.033 57.168 56.100 0.058 0.000 0.976 102 R CB -0.120 30.217 30.300 0.063 0.000 0.870 102 R HN 0.545 nan 8.270 nan 0.000 0.445 103 E N 0.601 120.895 120.200 0.157 0.000 2.077 103 E HA -0.189 4.115 4.350 -0.078 0.000 0.193 103 E C 1.835 178.536 176.600 0.167 0.000 0.989 103 E CA 1.040 57.580 56.400 0.233 0.000 0.800 103 E CB 0.060 29.994 29.700 0.389 0.000 0.746 103 E HN 0.178 nan 8.360 nan 0.000 0.452 104 K N 0.577 121.086 120.400 0.183 0.000 2.148 104 K HA -0.093 4.180 4.320 -0.078 0.000 0.204 104 K C 2.018 178.548 176.600 -0.117 0.000 1.050 104 K CA 0.706 56.954 56.287 -0.065 0.000 0.942 104 K CB 0.056 32.382 32.500 -0.291 0.000 0.724 104 K HN 0.072 nan 8.250 nan 0.000 0.446 105 I N 0.181 120.699 120.570 -0.088 0.000 2.163 105 I HA -0.265 3.858 4.170 -0.078 0.000 0.240 105 I C 2.008 178.024 176.117 -0.168 0.000 1.081 105 I CA 0.977 62.217 61.300 -0.100 0.000 1.353 105 I CB -0.114 37.854 38.000 -0.053 0.000 1.054 105 I HN -0.049 nan 8.210 nan 0.000 0.407 106 V N 0.977 120.740 119.914 -0.251 0.000 2.427 106 V HA -0.223 3.850 4.120 -0.078 0.000 0.248 106 V C 2.676 178.379 176.094 -0.651 0.000 1.051 106 V CA 1.725 63.789 62.300 -0.393 0.000 1.048 106 V CB -1.059 30.539 31.823 -0.374 0.000 0.666 106 V HN 0.472 nan 8.190 nan 0.000 0.456 107 A N 0.347 122.650 122.820 -0.860 0.000 1.933 107 A HA -0.097 4.177 4.320 -0.078 0.000 0.218 107 A C 2.375 179.829 177.584 -0.217 0.000 1.175 107 A CA 1.882 53.518 52.037 -0.668 0.000 0.628 107 A CB -0.679 18.184 19.000 -0.228 0.000 0.814 107 A HN 0.582 nan 8.150 nan 0.000 0.444 108 A N -0.784 121.939 122.820 -0.163 0.000 2.121 108 A HA 0.091 4.364 4.320 -0.078 0.000 0.218 108 A C 2.002 179.541 177.584 -0.075 0.000 1.154 108 A CA 1.172 53.158 52.037 -0.084 0.000 0.679 108 A CB -0.410 18.542 19.000 -0.081 0.000 0.795 108 A HN 0.484 nan 8.150 nan 0.000 0.458 109 L N -1.191 119.965 121.223 -0.112 0.000 2.375 109 L HA 0.139 4.432 4.340 -0.078 0.000 0.215 109 L C 1.412 178.252 176.870 -0.050 0.000 1.108 109 L CA 0.210 55.005 54.840 -0.076 0.000 0.830 109 L CB -0.214 41.794 42.059 -0.085 0.000 0.959 109 L HN 0.404 nan 8.230 nan 0.000 0.457 110 A N -0.260 122.526 122.820 -0.057 0.000 2.331 110 A HA 0.228 4.502 4.320 -0.078 0.000 0.283 110 A C 0.949 178.553 177.584 0.033 0.000 1.142 110 A CA -0.420 51.616 52.037 -0.002 0.000 0.812 110 A CB 0.652 19.665 19.000 0.022 0.000 1.074 110 A HN 0.130 nan 8.150 nan 0.000 0.497 111 K N 0.691 121.115 120.400 0.040 0.000 2.097 111 K HA -0.055 4.218 4.320 -0.078 0.000 0.205 111 K C 0.623 177.267 176.600 0.073 0.000 1.050 111 K CA 1.225 57.541 56.287 0.049 0.000 0.938 111 K CB 0.059 32.584 32.500 0.042 0.000 0.718 111 K HN 0.608 nan 8.250 nan 0.000 0.442 112 K N 0.744 121.194 120.400 0.083 0.000 2.502 112 K HA 0.151 4.424 4.320 -0.078 0.000 0.254 112 K C -1.712 174.975 176.600 0.144 0.000 0.947 112 K CA -0.401 55.944 56.287 0.097 0.000 0.834 112 K CB 0.846 33.384 32.500 0.064 0.000 1.112 112 K HN -0.095 nan 8.250 nan 0.000 0.427 113 F N 6.783 126.748 119.950 0.026 0.000 2.421 113 F HA 0.379 4.866 4.527 -0.068 0.000 0.358 113 F C -0.422 175.331 175.800 -0.079 0.000 1.115 113 F CA -0.856 57.177 58.000 0.055 0.000 1.160 113 F CB 0.509 39.575 39.000 0.111 0.000 1.123 113 F HN 0.384 nan 8.300 nan 0.000 0.508 114 I N 7.519 128.221 120.570 0.220 0.000 2.328 114 I HA 0.147 4.271 4.170 -0.078 0.000 0.287 114 I C -0.499 175.638 176.117 0.033 0.000 1.012 114 I CA -0.590 60.687 61.300 -0.039 0.000 1.195 114 I CB 1.068 38.875 38.000 -0.323 0.000 1.350 114 I HN 0.559 nan 8.210 nan 0.000 0.464 115 C N 8.941 128.268 119.300 0.045 0.000 2.285 115 C HA 0.570 4.983 4.460 -0.078 0.000 0.335 115 C C 0.322 175.247 174.990 -0.108 0.000 1.267 115 C CA -0.622 58.399 59.018 0.006 0.000 1.762 115 C CB -0.885 26.797 27.740 -0.096 0.000 2.365 115 C HN 0.698 nan 8.230 nan 0.000 0.527 116 I N 6.903 127.390 120.570 -0.138 0.000 2.362 116 I HA 0.813 4.936 4.170 -0.078 0.000 0.289 116 I C -0.295 175.757 176.117 -0.108 0.000 0.994 116 I CA -0.359 60.860 61.300 -0.135 0.000 1.158 116 I CB 1.065 38.960 38.000 -0.175 0.000 1.315 116 I HN 0.522 nan 8.210 nan 0.000 0.451 117 V N 2.057 121.919 119.914 -0.088 0.000 3.159 117 V HA 0.602 4.676 4.120 -0.078 0.000 0.308 117 V C -0.786 175.271 176.094 -0.061 0.000 1.190 117 V CA -0.759 61.491 62.300 -0.083 0.000 1.037 117 V CB 1.960 33.725 31.823 -0.097 0.000 1.060 117 V HN 0.897 nan 8.190 nan 0.000 0.437 118 D N 0.622 120.988 120.400 -0.056 0.000 2.388 118 D HA 0.192 4.785 4.640 -0.078 0.000 0.254 118 D C 1.174 177.447 176.300 -0.044 0.000 1.111 118 D CA 0.288 54.264 54.000 -0.041 0.000 0.993 118 D CB 1.942 42.722 40.800 -0.034 0.000 1.118 118 D HN 0.887 nan 8.370 nan 0.000 0.502 119 S N -0.272 115.408 115.700 -0.033 0.000 2.469 119 S HA -0.207 4.217 4.470 -0.078 0.000 0.238 119 S C 1.835 176.414 174.600 -0.036 0.000 0.998 119 S CA 1.056 59.236 58.200 -0.033 0.000 0.957 119 S CB -0.667 62.519 63.200 -0.023 0.000 0.764 119 S HN 0.583 nan 8.310 nan 0.000 0.514 120 S N 1.483 117.161 115.700 -0.036 0.000 2.481 120 S HA 0.085 4.508 4.470 -0.078 0.000 0.231 120 S C 1.560 176.129 174.600 -0.052 0.000 0.996 120 S CA 0.141 58.320 58.200 -0.035 0.000 0.942 120 S CB -0.291 62.892 63.200 -0.028 0.000 0.768 120 S HN 0.350 nan 8.310 nan 0.000 0.520 121 K N 1.351 121.708 120.400 -0.071 0.000 2.432 121 K HA 0.183 4.456 4.320 -0.078 0.000 0.196 121 K C 0.398 176.946 176.600 -0.087 0.000 1.038 121 K CA 0.305 56.532 56.287 -0.100 0.000 0.986 121 K CB -0.250 32.175 32.500 -0.125 0.000 0.782 121 K HN 0.645 nan 8.250 nan 0.000 0.485 122 Q N 1.323 121.084 119.800 -0.065 0.000 2.295 122 Q HA 0.229 4.523 4.340 -0.078 0.000 0.259 122 Q C -0.170 175.805 176.000 -0.043 0.000 0.976 122 Q CA -0.395 55.375 55.803 -0.056 0.000 0.923 122 Q CB 1.247 29.957 28.738 -0.046 0.000 1.185 122 Q HN -0.038 nan 8.270 nan 0.000 0.410 123 V N -0.787 119.102 119.914 -0.042 0.000 3.007 123 V HA 0.365 4.438 4.120 -0.078 0.000 0.311 123 V C -0.306 175.772 176.094 -0.027 0.000 1.120 123 V CA -0.829 61.454 62.300 -0.028 0.000 0.980 123 V CB 2.279 34.090 31.823 -0.020 0.000 1.033 123 V HN 0.598 nan 8.190 nan 0.000 0.429 124 D N 1.179 121.567 120.400 -0.020 0.000 2.271 124 D HA 0.136 4.730 4.640 -0.078 0.000 0.206 124 D C 0.478 176.766 176.300 -0.021 0.000 0.967 124 D CA 1.281 55.268 54.000 -0.021 0.000 0.867 124 D CB 0.855 41.645 40.800 -0.017 0.000 0.960 124 D HN 0.441 nan 8.370 nan 0.000 0.509 125 V N 2.411 122.315 119.914 -0.017 0.000 2.407 125 V HA 0.235 4.309 4.120 -0.078 0.000 0.291 125 V C 0.233 176.320 176.094 -0.011 0.000 1.018 125 V CA -0.754 61.535 62.300 -0.019 0.000 0.842 125 V CB 2.193 34.004 31.823 -0.019 0.000 0.996 125 V HN -0.031 nan 8.190 nan 0.000 0.426 126 L N 4.318 125.533 121.223 -0.014 0.000 2.453 126 L HA 0.427 4.720 4.340 -0.078 0.000 0.272 126 L C 1.500 178.378 176.870 0.014 0.000 1.182 126 L CA 1.177 56.020 54.840 0.005 0.000 0.858 126 L CB 0.334 42.396 42.059 0.005 0.000 1.120 126 L HN 0.999 nan 8.230 nan 0.000 0.474 127 G N 1.273 110.112 108.800 0.065 0.000 2.199 127 G HA2 -0.344 3.569 3.960 -0.078 0.000 0.254 127 G HA3 -0.344 3.569 3.960 -0.078 0.000 0.254 127 G C 1.029 175.966 174.900 0.062 0.000 0.982 127 G CA 0.631 45.779 45.100 0.081 0.000 0.632 127 G HN 0.740 nan 8.290 nan 0.000 0.529 128 S N -0.454 115.273 115.700 0.045 0.000 2.414 128 S HA 0.083 4.507 4.470 -0.078 0.000 0.227 128 S C 2.003 176.635 174.600 0.055 0.000 1.022 128 S CA 2.145 60.367 58.200 0.037 0.000 0.958 128 S CB -0.242 62.969 63.200 0.019 0.000 0.797 128 S HN 1.522 nan 8.310 nan 0.000 0.493 129 T N -3.024 111.581 114.554 0.085 0.000 3.043 129 T HA 0.450 4.754 4.350 -0.078 0.000 0.272 129 T C -0.394 174.421 174.700 0.191 0.000 0.990 129 T CA -0.551 61.611 62.100 0.104 0.000 0.897 129 T CB -0.211 68.708 68.868 0.085 0.000 1.111 129 T HN 0.276 nan 8.240 nan 0.000 0.529 130 F N 2.845 122.777 119.950 -0.030 0.000 2.588 130 F HA 0.575 5.055 4.527 -0.078 0.000 0.314 130 F C -2.828 172.928 175.800 -0.075 0.000 1.134 130 F CA -2.225 55.742 58.000 -0.054 0.000 0.961 130 F CB 2.133 41.110 39.000 -0.038 0.000 1.239 130 F HN -0.190 nan 8.300 nan 0.000 0.448 131 P HA 0.130 nan 4.420 nan 0.000 0.271 131 P C -0.749 176.332 177.300 -0.366 0.000 1.216 131 P CA -0.274 62.491 63.100 -0.559 0.000 0.771 131 P CB 1.383 32.474 31.700 -1.015 0.000 0.864 132 L N 6.374 127.561 121.223 -0.060 0.000 2.433 132 L HA 0.290 4.584 4.340 -0.078 0.000 0.275 132 L C -2.451 174.433 176.870 0.023 0.000 1.128 132 L CA -1.677 53.212 54.840 0.083 0.000 0.875 132 L CB -0.316 41.871 42.059 0.213 0.000 1.171 132 L HN 0.222 nan 8.230 nan 0.000 0.463 133 P HA 0.257 nan 4.420 nan 0.000 0.280 133 P C -1.373 175.980 177.300 0.088 0.000 1.244 133 P CA -0.205 62.939 63.100 0.073 0.000 0.784 133 P CB 1.313 33.096 31.700 0.139 0.000 0.913 134 V N 2.851 122.800 119.914 0.058 0.000 2.525 134 V HA 0.289 4.363 4.120 -0.078 0.000 0.299 134 V C 0.061 176.192 176.094 0.060 0.000 1.034 134 V CA -0.678 61.657 62.300 0.057 0.000 0.863 134 V CB 1.630 33.468 31.823 0.024 0.000 0.999 134 V HN 0.487 nan 8.190 nan 0.000 0.423 135 E N 3.642 123.882 120.200 0.067 0.000 2.259 135 E HA 0.622 4.926 4.350 -0.078 0.000 0.281 135 E C -1.376 175.253 176.600 0.048 0.000 1.027 135 E CA -0.315 56.123 56.400 0.063 0.000 0.838 135 E CB 1.570 31.310 29.700 0.068 0.000 1.066 135 E HN 0.511 nan 8.360 nan 0.000 0.401 136 V N 5.398 125.341 119.914 0.049 0.000 2.735 136 V HA 0.270 4.344 4.120 -0.078 0.000 0.310 136 V C -0.036 176.074 176.094 0.028 0.000 1.061 136 V CA -1.059 61.260 62.300 0.033 0.000 0.913 136 V CB 1.739 33.579 31.823 0.029 0.000 1.005 136 V HN 0.706 nan 8.190 nan 0.000 0.428 137 I N 5.271 125.851 120.570 0.016 0.000 2.668 137 I HA 0.086 4.210 4.170 -0.078 0.000 0.285 137 I C -1.100 175.018 176.117 0.002 0.000 1.168 137 I CA -1.474 59.832 61.300 0.010 0.000 1.424 137 I CB 0.806 38.808 38.000 0.004 0.000 1.377 137 I HN 0.479 nan 8.210 nan 0.000 0.560 138 P HA -0.211 nan 4.420 nan 0.000 0.217 138 P C 1.806 179.084 177.300 -0.037 0.000 1.151 138 P CA 1.584 64.673 63.100 -0.018 0.000 0.849 138 P CB 0.030 31.724 31.700 -0.010 0.000 0.787 139 M N -2.777 116.807 119.600 -0.026 0.000 2.557 139 M HA 0.142 4.576 4.480 -0.078 0.000 0.259 139 M C 1.516 177.797 176.300 -0.032 0.000 1.086 139 M CA 1.850 57.132 55.300 -0.031 0.000 1.096 139 M CB -0.379 32.208 32.600 -0.021 0.000 1.424 139 M HN -0.199 nan 8.290 nan 0.000 0.488 140 A N 0.474 123.278 122.820 -0.027 0.000 2.348 140 A HA 0.202 4.475 4.320 -0.078 0.000 0.224 140 A C 2.100 179.666 177.584 -0.031 0.000 1.227 140 A CA -0.189 51.833 52.037 -0.024 0.000 0.885 140 A CB -0.553 18.439 19.000 -0.014 0.000 0.933 140 A HN 0.594 nan 8.150 nan 0.000 0.506 141 R N 0.438 120.909 120.500 -0.048 0.000 2.112 141 R HA -0.182 4.112 4.340 -0.078 0.000 0.242 141 R C 1.986 178.252 176.300 -0.058 0.000 1.137 141 R CA 2.343 58.406 56.100 -0.062 0.000 0.944 141 R CB -0.257 29.965 30.300 -0.130 0.000 0.857 141 R HN 0.483 nan 8.270 nan 0.000 0.435 142 S N 0.852 116.514 115.700 -0.064 0.000 2.355 142 S HA -0.202 4.222 4.470 -0.078 0.000 0.222 142 S C 1.868 176.447 174.600 -0.035 0.000 1.031 142 S CA 1.573 59.742 58.200 -0.051 0.000 0.993 142 S CB -0.237 62.933 63.200 -0.051 0.000 0.859 142 S HN 0.569 nan 8.310 nan 0.000 0.453 143 Q N 0.853 120.634 119.800 -0.030 0.000 2.167 143 Q HA -0.026 4.268 4.340 -0.078 0.000 0.202 143 Q C 1.923 177.911 176.000 -0.021 0.000 0.970 143 Q CA 1.388 57.177 55.803 -0.022 0.000 0.855 143 Q CB -0.522 28.205 28.738 -0.018 0.000 0.911 143 Q HN 0.378 nan 8.270 nan 0.000 0.438 144 V N 1.648 121.550 119.914 -0.021 0.000 2.453 144 V HA -0.113 3.961 4.120 -0.078 0.000 0.247 144 V C 2.454 178.531 176.094 -0.029 0.000 1.048 144 V CA 1.726 64.013 62.300 -0.020 0.000 1.049 144 V CB -0.920 30.895 31.823 -0.013 0.000 0.672 144 V HN 0.630 nan 8.190 nan 0.000 0.457 145 G N -0.022 108.762 108.800 -0.028 0.000 2.442 145 G HA2 -0.242 3.671 3.960 -0.078 0.000 0.219 145 G HA3 -0.242 3.671 3.960 -0.078 0.000 0.219 145 G C 1.760 176.639 174.900 -0.035 0.000 1.141 145 G CA 0.620 45.701 45.100 -0.031 0.000 0.763 145 G HN 0.424 nan 8.290 nan 0.000 0.554 146 R N -0.060 120.424 120.500 -0.028 0.000 2.092 146 R HA 0.001 4.294 4.340 -0.078 0.000 0.231 146 R C 2.470 178.757 176.300 -0.022 0.000 1.119 146 R CA 1.285 57.372 56.100 -0.023 0.000 0.970 146 R CB -0.149 30.140 30.300 -0.017 0.000 0.864 146 R HN 0.241 nan 8.270 nan 0.000 0.440 147 K N 1.463 121.849 120.400 -0.023 0.000 2.057 147 K HA -0.074 4.199 4.320 -0.078 0.000 0.206 147 K C 1.865 178.446 176.600 -0.033 0.000 1.050 147 K CA 1.305 57.582 56.287 -0.018 0.000 0.935 147 K CB -0.332 32.160 32.500 -0.013 0.000 0.715 147 K HN 0.082 nan 8.250 nan 0.000 0.439 148 L N 0.038 121.220 121.223 -0.067 0.000 2.083 148 L HA -0.120 4.173 4.340 -0.078 0.000 0.209 148 L C 2.461 179.254 176.870 -0.129 0.000 1.083 148 L CA 1.274 56.028 54.840 -0.145 0.000 0.752 148 L CB -0.652 41.292 42.059 -0.191 0.000 0.899 148 L HN 0.264 nan 8.230 nan 0.000 0.433 149 A N 0.059 122.836 122.820 -0.072 0.000 1.930 149 A HA -0.122 4.151 4.320 -0.078 0.000 0.217 149 A C 2.531 180.114 177.584 -0.003 0.000 1.175 149 A CA 1.594 53.608 52.037 -0.037 0.000 0.627 149 A CB -0.614 18.372 19.000 -0.024 0.000 0.815 149 A HN 0.388 nan 8.150 nan 0.000 0.443 150 A N -0.316 122.504 122.820 0.000 0.000 1.969 150 A HA 0.045 4.318 4.320 -0.078 0.000 0.218 150 A C 1.934 179.547 177.584 0.048 0.000 1.169 150 A CA 1.243 53.292 52.037 0.020 0.000 0.635 150 A CB -0.505 18.503 19.000 0.014 0.000 0.810 150 A HN 0.465 nan 8.150 nan 0.000 0.445 151 L N -1.275 119.985 121.223 0.061 0.000 2.610 151 L HA 0.126 4.420 4.340 -0.078 0.000 0.232 151 L C 1.645 178.656 176.870 0.236 0.000 1.149 151 L CA 0.610 55.538 54.840 0.146 0.000 0.872 151 L CB -0.293 41.879 42.059 0.189 0.000 0.992 151 L HN 0.611 nan 8.230 nan 0.000 0.447 152 G N -0.565 108.327 108.800 0.153 0.000 2.163 152 G HA2 -0.185 3.729 3.960 -0.078 0.000 0.213 152 G HA3 -0.185 3.729 3.960 -0.078 0.000 0.213 152 G C 0.432 175.462 174.900 0.217 0.000 0.991 152 G CA -0.263 44.946 45.100 0.181 0.000 0.653 152 G HN 0.502 nan 8.290 nan 0.000 0.518 153 G N -0.636 108.205 108.800 0.069 0.000 2.557 153 G HA2 0.585 4.499 3.960 -0.078 0.000 0.302 153 G HA3 0.585 4.499 3.960 -0.078 0.000 0.302 153 G C -0.046 174.833 174.900 -0.034 0.000 1.311 153 G CA 0.379 45.455 45.100 -0.040 0.000 1.030 153 G HN 0.829 nan 8.290 nan 0.000 0.509 154 S N 2.219 117.910 115.700 -0.016 0.000 2.252 154 S HA 0.386 4.809 4.470 -0.078 0.000 0.187 154 S C -2.623 171.979 174.600 0.003 0.000 1.587 154 S CA -0.700 57.500 58.200 0.001 0.000 1.215 154 S CB 1.622 64.840 63.200 0.029 0.000 1.085 154 S HN 0.509 nan 8.310 nan 0.000 0.466 155 P HA 0.221 nan 4.420 nan 0.000 0.271 155 P C -0.831 176.479 177.300 0.017 0.000 1.216 155 P CA -0.106 62.986 63.100 -0.014 0.000 0.771 155 P CB 0.726 32.397 31.700 -0.049 0.000 0.864 156 E N 2.157 122.391 120.200 0.057 0.000 2.244 156 E HA 0.147 4.450 4.350 -0.078 0.000 0.260 156 E C -0.828 175.824 176.600 0.087 0.000 0.884 156 E CA -0.849 55.577 56.400 0.043 0.000 0.777 156 E CB 1.514 31.193 29.700 -0.034 0.000 1.197 156 E HN 0.468 nan 8.360 nan 0.000 0.416 157 Y N 3.194 123.486 120.300 -0.014 0.000 2.632 157 Y HA -0.023 4.480 4.550 -0.079 0.000 0.329 157 Y C 0.331 176.232 175.900 0.001 0.000 1.174 157 Y CA -0.087 58.008 58.100 -0.007 0.000 1.469 157 Y CB 0.514 38.968 38.460 -0.011 0.000 1.242 157 Y HN 0.422 nan 8.280 nan 0.000 0.540 158 R N 6.311 126.545 120.500 -0.444 0.000 2.325 158 R HA 0.022 4.315 4.340 -0.078 0.000 0.323 158 R C -0.456 175.336 176.300 -0.847 0.000 1.177 158 R CA -0.508 55.324 56.100 -0.447 0.000 1.018 158 R CB 0.006 30.183 30.300 -0.205 0.000 1.070 158 R HN 0.711 nan 8.270 nan 0.000 0.495 159 E N 2.263 122.024 120.200 -0.732 0.000 2.652 159 E HA -0.078 4.225 4.350 -0.078 0.000 0.255 159 E C 1.084 177.509 176.600 -0.293 0.000 0.952 159 E CA 1.261 57.319 56.400 -0.572 0.000 0.947 159 E CB 0.552 30.120 29.700 -0.220 0.000 0.912 159 E HN 0.918 nan 8.360 nan 0.000 0.489 160 G N 2.158 110.871 108.800 -0.145 0.000 2.196 160 G HA2 -0.307 3.606 3.960 -0.078 0.000 0.268 160 G HA3 -0.307 3.606 3.960 -0.078 0.000 0.268 160 G C 0.392 175.283 174.900 -0.015 0.000 0.975 160 G CA 0.492 45.582 45.100 -0.016 0.000 0.648 160 G HN 0.396 nan 8.290 nan 0.000 0.538 161 V N 0.388 120.265 119.914 -0.061 0.000 2.509 161 V HA 0.619 4.693 4.120 -0.078 0.000 0.284 161 V C 0.410 176.530 176.094 0.042 0.000 1.047 161 V CA -0.521 61.769 62.300 -0.016 0.000 0.952 161 V CB 1.861 33.657 31.823 -0.044 0.000 0.988 161 V HN 0.284 nan 8.190 nan 0.000 0.469 162 V N 3.808 123.749 119.914 0.045 0.000 2.525 162 V HA 0.410 4.484 4.120 -0.078 0.000 0.299 162 V C 0.299 176.421 176.094 0.047 0.000 1.034 162 V CA -0.611 61.724 62.300 0.058 0.000 0.863 162 V CB 2.234 34.089 31.823 0.054 0.000 0.999 162 V HN 1.024 nan 8.190 nan 0.000 0.423 163 T N -0.221 114.364 114.554 0.052 0.000 2.766 163 T HA 0.135 4.439 4.350 -0.078 0.000 0.295 163 T C 0.836 175.562 174.700 0.044 0.000 1.024 163 T CA -0.331 61.799 62.100 0.050 0.000 1.018 163 T CB 0.664 69.566 68.868 0.056 0.000 1.002 163 T HN 0.563 nan 8.240 nan 0.000 0.532 164 D N 0.603 121.029 120.400 0.044 0.000 2.271 164 D HA -0.103 4.490 4.640 -0.078 0.000 0.207 164 D C 1.357 177.678 176.300 0.035 0.000 0.983 164 D CA 1.055 55.078 54.000 0.038 0.000 0.878 164 D CB -0.161 40.664 40.800 0.041 0.000 0.920 164 D HN 0.578 nan 8.370 nan 0.000 0.479 165 N N -0.483 118.240 118.700 0.038 0.000 2.270 165 N HA 0.122 4.815 4.740 -0.078 0.000 0.198 165 N C 1.165 176.693 175.510 0.031 0.000 1.117 165 N CA 0.651 53.721 53.050 0.032 0.000 0.845 165 N CB 1.311 39.818 38.487 0.033 0.000 0.980 165 N HN 0.154 nan 8.380 nan 0.000 0.486 166 G N 1.086 109.907 108.800 0.034 0.000 2.137 166 G HA2 -0.230 3.683 3.960 -0.078 0.000 0.237 166 G HA3 -0.230 3.683 3.960 -0.078 0.000 0.237 166 G C -0.147 174.776 174.900 0.038 0.000 1.002 166 G CA -0.252 44.868 45.100 0.034 0.000 0.702 166 G HN 0.300 nan 8.290 nan 0.000 0.515 167 N N -0.814 117.913 118.700 0.046 0.000 2.518 167 N HA 0.724 5.417 4.740 -0.078 0.000 0.284 167 N C 0.529 176.085 175.510 0.076 0.000 1.230 167 N CA 0.158 53.240 53.050 0.052 0.000 0.941 167 N CB 2.141 40.657 38.487 0.048 0.000 1.219 167 N HN 0.693 nan 8.380 nan 0.000 0.560 168 V N -2.004 117.966 119.914 0.093 0.000 3.193 168 V HA 0.691 4.764 4.120 -0.078 0.000 0.320 168 V C -0.029 176.146 176.094 0.134 0.000 1.112 168 V CA -0.720 61.675 62.300 0.158 0.000 1.026 168 V CB 1.228 33.197 31.823 0.243 0.000 1.128 168 V HN 0.477 nan 8.190 nan 0.000 0.452 169 I N 1.490 122.151 120.570 0.151 0.000 2.545 169 I HA 0.475 4.599 4.170 -0.078 0.000 0.292 169 I C -0.912 175.276 176.117 0.118 0.000 1.040 169 I CA -0.536 60.825 61.300 0.101 0.000 1.068 169 I CB 2.063 40.096 38.000 0.055 0.000 1.251 169 I HN 0.472 nan 8.210 nan 0.000 0.424 170 L N 5.362 126.638 121.223 0.088 0.000 2.313 170 L HA 0.471 4.764 4.340 -0.078 0.000 0.283 170 L C -0.936 175.947 176.870 0.022 0.000 1.013 170 L CA -0.701 54.183 54.840 0.073 0.000 0.816 170 L CB 1.426 43.516 42.059 0.051 0.000 1.236 170 L HN 0.462 nan 8.230 nan 0.000 0.419 171 D N 3.242 123.650 120.400 0.014 0.000 2.280 171 D HA 0.256 4.850 4.640 -0.078 0.000 0.236 171 D C -0.464 175.832 176.300 -0.007 0.000 1.082 171 D CA -0.266 53.707 54.000 -0.045 0.000 0.834 171 D CB 2.936 43.678 40.800 -0.096 0.000 1.100 171 D HN 0.070 nan 8.370 nan 0.000 0.486 172 V N 4.342 124.199 119.914 -0.093 0.000 2.353 172 V HA 0.098 4.172 4.120 -0.078 0.000 0.264 172 V C 0.686 176.739 176.094 -0.067 0.000 1.049 172 V CA -0.491 61.744 62.300 -0.108 0.000 0.896 172 V CB 0.297 31.911 31.823 -0.349 0.000 1.025 172 V HN 0.432 nan 8.190 nan 0.000 0.475 173 H N 4.476 123.509 119.070 -0.062 0.000 2.508 173 H HA 0.256 4.765 4.556 -0.077 0.000 0.358 173 H C 0.461 175.825 175.328 0.061 0.000 1.212 173 H CA -0.445 55.596 56.048 -0.012 0.000 1.356 173 H CB 0.794 30.537 29.762 -0.032 0.000 1.525 173 H HN 0.690 nan 8.280 nan 0.000 0.578 174 N N 0.493 119.306 118.700 0.189 0.000 2.705 174 N HA -0.258 4.436 4.740 -0.078 0.000 0.255 174 N C -1.057 174.605 175.510 0.253 0.000 1.008 174 N CA 0.775 53.925 53.050 0.167 0.000 0.742 174 N CB -1.357 37.210 38.487 0.134 0.000 0.906 174 N HN 0.406 nan 8.380 nan 0.000 0.541 175 F N 0.531 120.493 119.950 0.019 0.000 2.959 175 F HA 0.299 4.778 4.527 -0.080 0.000 0.379 175 F C -0.216 175.593 175.800 0.016 0.000 1.215 175 F CA -0.762 57.248 58.000 0.017 0.000 1.190 175 F CB 0.817 39.826 39.000 0.014 0.000 1.574 175 F HN -0.115 nan 8.300 nan 0.000 0.575 176 S N 5.418 121.036 115.700 -0.136 0.000 2.523 176 S HA 0.476 4.899 4.470 -0.078 0.000 0.275 176 S C 0.249 174.642 174.600 -0.345 0.000 1.281 176 S CA -0.327 57.777 58.200 -0.160 0.000 1.050 176 S CB 0.515 63.663 63.200 -0.087 0.000 0.937 176 S HN 0.438 nan 8.310 nan 0.000 0.492 177 I N 5.121 125.534 120.570 -0.262 0.000 2.276 177 I HA 0.133 4.256 4.170 -0.078 0.000 0.290 177 I C 0.841 176.864 176.117 -0.156 0.000 1.109 177 I CA -0.079 61.055 61.300 -0.276 0.000 1.229 177 I CB 0.233 38.136 38.000 -0.161 0.000 1.452 177 I HN 0.612 nan 8.210 nan 0.000 0.497 178 L N 3.789 124.918 121.223 -0.157 0.000 2.313 178 L HA 0.020 4.313 4.340 -0.078 0.000 0.214 178 L C 0.876 177.705 176.870 -0.068 0.000 1.119 178 L CA 0.815 55.599 54.840 -0.095 0.000 0.809 178 L CB -0.349 41.659 42.059 -0.085 0.000 0.933 178 L HN 0.603 nan 8.230 nan 0.000 0.449 179 N N -0.509 118.148 118.700 -0.072 0.000 2.750 179 N HA 0.184 4.877 4.740 -0.078 0.000 0.253 179 N C -2.101 173.387 175.510 -0.035 0.000 1.408 179 N CA -1.612 51.412 53.050 -0.044 0.000 0.780 179 N CB 1.199 39.665 38.487 -0.035 0.000 1.191 179 N HN -0.217 nan 8.380 nan 0.000 0.511 180 P HA -0.150 nan 4.420 nan 0.000 0.215 180 P C 1.520 178.824 177.300 0.007 0.000 1.157 180 P CA 0.823 63.920 63.100 -0.005 0.000 0.874 180 P CB 0.594 32.295 31.700 0.002 0.000 0.790 181 V N -0.026 119.888 119.914 0.000 0.000 2.287 181 V HA -0.257 3.816 4.120 -0.078 0.000 0.248 181 V C 2.583 178.680 176.094 0.004 0.000 1.053 181 V CA 2.247 64.548 62.300 0.001 0.000 1.027 181 V CB -1.160 30.660 31.823 -0.004 0.000 0.646 181 V HN 0.126 nan 8.190 nan 0.000 0.447 182 E N 0.265 120.466 120.200 0.001 0.000 2.051 182 E HA -0.185 4.119 4.350 -0.078 0.000 0.192 182 E C 1.983 178.593 176.600 0.017 0.000 0.991 182 E CA 1.452 57.855 56.400 0.005 0.000 0.799 182 E CB -0.252 29.448 29.700 -0.001 0.000 0.748 182 E HN 0.432 nan 8.360 nan 0.000 0.449 183 I N 1.030 121.613 120.570 0.021 0.000 2.315 183 I HA -0.179 3.944 4.170 -0.078 0.000 0.248 183 I C 2.397 178.554 176.117 0.067 0.000 1.117 183 I CA 1.361 62.693 61.300 0.054 0.000 1.404 183 I CB -1.218 36.813 38.000 0.052 0.000 1.071 183 I HN 0.351 nan 8.210 nan 0.000 0.419 184 E N 1.514 121.743 120.200 0.048 0.000 2.051 184 E HA -0.241 4.062 4.350 -0.078 0.000 0.192 184 E C 2.147 178.760 176.600 0.023 0.000 0.991 184 E CA 1.413 57.837 56.400 0.040 0.000 0.799 184 E CB 0.129 29.841 29.700 0.020 0.000 0.748 184 E HN 0.415 nan 8.360 nan 0.000 0.449 185 K N 0.347 120.756 120.400 0.015 0.000 2.057 185 K HA -0.189 4.085 4.320 -0.078 0.000 0.207 185 K C 2.224 178.834 176.600 0.017 0.000 1.049 185 K CA 1.466 57.758 56.287 0.008 0.000 0.931 185 K CB -0.109 32.393 32.500 0.004 0.000 0.714 185 K HN 0.166 nan 8.250 nan 0.000 0.440 186 E N 1.157 121.375 120.200 0.029 0.000 2.051 186 E HA -0.176 4.127 4.350 -0.078 0.000 0.192 186 E C 1.891 178.514 176.600 0.038 0.000 0.991 186 E CA 0.974 57.396 56.400 0.035 0.000 0.799 186 E CB 0.011 29.741 29.700 0.050 0.000 0.748 186 E HN 0.199 nan 8.360 nan 0.000 0.449 187 L N 0.898 122.151 121.223 0.050 0.000 2.131 187 L HA -0.148 4.146 4.340 -0.078 0.000 0.210 187 L C 1.953 178.838 176.870 0.024 0.000 1.092 187 L CA 0.593 55.460 54.840 0.044 0.000 0.759 187 L CB -0.405 41.692 42.059 0.064 0.000 0.903 187 L HN 0.167 nan 8.230 nan 0.000 0.435 188 N N 0.097 118.807 118.700 0.016 0.000 2.520 188 N HA -0.113 4.580 4.740 -0.078 0.000 0.185 188 N C 1.193 176.705 175.510 0.003 0.000 1.068 188 N CA 0.710 53.761 53.050 0.003 0.000 0.911 188 N CB -0.234 38.248 38.487 -0.008 0.000 0.961 188 N HN 0.327 nan 8.380 nan 0.000 0.446 189 N N -0.213 118.492 118.700 0.008 0.000 2.280 189 N HA 0.048 4.741 4.740 -0.078 0.000 0.192 189 N C -0.400 175.114 175.510 0.007 0.000 1.109 189 N CA 0.058 53.111 53.050 0.006 0.000 0.855 189 N CB 0.825 39.317 38.487 0.008 0.000 0.974 189 N HN -0.049 nan 8.380 nan 0.000 0.482 190 V N 1.767 121.686 119.914 0.008 0.000 2.455 190 V HA 0.339 4.412 4.120 -0.078 0.000 0.273 190 V C 0.623 176.719 176.094 0.003 0.000 1.045 190 V CA -1.249 61.055 62.300 0.006 0.000 0.976 190 V CB 0.652 32.480 31.823 0.007 0.000 0.993 190 V HN 0.161 nan 8.190 nan 0.000 0.475 191 A N 4.322 127.143 122.820 0.001 0.000 2.520 191 A HA 0.527 4.801 4.320 -0.078 0.000 0.245 191 A C 1.489 179.072 177.584 -0.001 0.000 1.072 191 A CA 0.713 52.750 52.037 -0.001 0.000 0.761 191 A CB -0.333 18.666 19.000 -0.002 0.000 1.004 191 A HN 1.990 nan 8.150 nan 0.000 0.499 192 G N 1.106 109.906 108.800 -0.000 0.000 2.259 192 G HA2 -0.171 3.743 3.960 -0.078 0.000 0.217 192 G HA3 -0.171 3.743 3.960 -0.078 0.000 0.217 192 G C 0.224 175.127 174.900 0.005 0.000 1.001 192 G CA -0.008 45.092 45.100 0.000 0.000 0.627 192 G HN 1.389 nan 8.290 nan 0.000 0.501 193 V N 2.192 122.110 119.914 0.006 0.000 2.455 193 V HA 0.385 4.458 4.120 -0.078 0.000 0.273 193 V C 1.705 177.805 176.094 0.012 0.000 1.045 193 V CA 0.298 62.605 62.300 0.012 0.000 0.976 193 V CB 1.451 33.281 31.823 0.012 0.000 0.993 193 V HN 0.196 nan 8.190 nan 0.000 0.475 194 V N 4.092 124.016 119.914 0.018 0.000 2.374 194 V HA 0.072 4.145 4.120 -0.078 0.000 0.241 194 V C 0.850 176.951 176.094 0.013 0.000 1.034 194 V CA 1.376 63.685 62.300 0.015 0.000 1.037 194 V CB 0.086 31.923 31.823 0.023 0.000 0.682 194 V HN 0.918 nan 8.190 nan 0.000 0.463 195 T N 0.886 115.455 114.554 0.026 0.000 2.982 195 T HA 0.446 4.749 4.350 -0.078 0.000 0.321 195 T C -0.985 173.746 174.700 0.051 0.000 1.229 195 T CA -0.702 61.412 62.100 0.024 0.000 1.044 195 T CB 1.928 70.817 68.868 0.035 0.000 1.184 195 T HN 0.567 nan 8.240 nan 0.000 0.477 196 N N -0.356 118.373 118.700 0.048 0.000 2.430 196 N HA 0.550 5.243 4.740 -0.078 0.000 0.298 196 N C 1.208 176.813 175.510 0.158 0.000 1.130 196 N CA -0.882 52.223 53.050 0.091 0.000 0.894 196 N CB 1.145 39.680 38.487 0.081 0.000 1.209 196 N HN 0.631 nan 8.380 nan 0.000 0.503 197 G N 0.412 109.344 108.800 0.220 0.000 2.776 197 G HA2 0.034 3.947 3.960 -0.078 0.000 0.209 197 G HA3 0.034 3.947 3.960 -0.078 0.000 0.209 197 G C 0.198 175.348 174.900 0.417 0.000 1.145 197 G CA -0.029 45.277 45.100 0.344 0.000 0.791 197 G HN 0.617 nan 8.290 nan 0.000 0.530 198 I N 0.895 121.646 120.570 0.301 0.000 2.396 198 I HA 0.219 4.342 4.170 -0.078 0.000 0.289 198 I C -0.649 175.663 176.117 0.326 0.000 1.056 198 I CA -0.523 60.938 61.300 0.269 0.000 1.365 198 I CB 0.946 39.036 38.000 0.150 0.000 1.407 198 I HN -0.135 nan 8.210 nan 0.000 0.509 199 F N 5.954 125.914 119.950 0.018 0.000 2.319 199 F HA 0.422 4.896 4.527 -0.088 0.000 0.356 199 F C 0.809 176.586 175.800 -0.039 0.000 1.100 199 F CA -0.422 57.580 58.000 0.004 0.000 1.220 199 F CB 1.041 40.041 39.000 -0.000 0.000 1.506 199 F HN 0.532 nan 8.300 nan 0.000 0.512 200 A N 1.693 124.566 122.820 0.087 0.000 2.066 200 A HA 0.235 4.508 4.320 -0.078 0.000 0.198 200 A C 1.811 179.399 177.584 0.007 0.000 1.405 200 A CA 0.146 52.204 52.037 0.034 0.000 0.973 200 A CB -0.129 18.887 19.000 0.026 0.000 1.026 200 A HN 0.549 nan 8.150 nan 0.000 0.474 201 L N -0.628 120.590 121.223 -0.008 0.000 2.093 201 L HA 0.031 4.324 4.340 -0.078 0.000 0.208 201 L C 1.535 178.400 176.870 -0.008 0.000 1.085 201 L CA 0.901 55.731 54.840 -0.016 0.000 0.755 201 L CB -0.012 42.028 42.059 -0.033 0.000 0.904 201 L HN 0.208 nan 8.230 nan 0.000 0.435 202 R N 0.680 121.179 120.500 -0.001 0.000 2.487 202 R HA 0.326 4.619 4.340 -0.078 0.000 0.288 202 R C -0.373 175.964 176.300 0.061 0.000 1.394 202 R CA -0.097 56.024 56.100 0.036 0.000 1.155 202 R CB 0.969 31.299 30.300 0.050 0.000 1.156 202 R HN 0.079 nan 8.270 nan 0.000 0.553 203 G N 1.255 110.048 108.800 -0.012 0.000 2.510 203 G HA2 0.532 4.445 3.960 -0.078 0.000 0.280 203 G HA3 0.532 4.445 3.960 -0.078 0.000 0.280 203 G C -0.642 174.067 174.900 -0.318 0.000 1.386 203 G CA -0.320 44.700 45.100 -0.132 0.000 1.047 203 G HN 0.605 nan 8.290 nan 0.000 0.527 204 A N -1.104 121.424 122.820 -0.486 0.000 2.351 204 A HA 0.458 4.731 4.320 -0.078 0.000 0.257 204 A C 0.699 178.185 177.584 -0.163 0.000 1.087 204 A CA -0.179 51.549 52.037 -0.515 0.000 0.798 204 A CB 0.471 19.180 19.000 -0.486 0.000 1.033 204 A HN 0.550 nan 8.150 nan 0.000 0.488 205 D N -0.044 120.334 120.400 -0.037 0.000 2.323 205 D HA 0.144 4.738 4.640 -0.078 0.000 0.218 205 D C -0.109 176.166 176.300 -0.040 0.000 0.973 205 D CA 1.178 55.173 54.000 -0.008 0.000 0.890 205 D CB 0.534 41.361 40.800 0.047 0.000 1.011 205 D HN 0.236 nan 8.370 nan 0.000 0.499 206 V N 1.464 121.335 119.914 -0.072 0.000 2.709 206 V HA 0.353 4.426 4.120 -0.078 0.000 0.308 206 V C -0.299 175.719 176.094 -0.127 0.000 1.062 206 V CA -0.794 61.434 62.300 -0.120 0.000 0.901 206 V CB 2.856 34.519 31.823 -0.268 0.000 1.003 206 V HN -0.247 nan 8.190 nan 0.000 0.425 207 V N 5.614 125.466 119.914 -0.103 0.000 2.487 207 V HA 0.556 4.629 4.120 -0.078 0.000 0.298 207 V C -0.420 175.627 176.094 -0.078 0.000 1.028 207 V CA -0.414 61.827 62.300 -0.099 0.000 0.860 207 V CB 1.833 33.602 31.823 -0.090 0.000 0.991 207 V HN 0.687 nan 8.190 nan 0.000 0.427 208 I N 5.002 125.522 120.570 -0.084 0.000 2.382 208 I HA 0.478 4.602 4.170 -0.078 0.000 0.286 208 I C -0.686 175.403 176.117 -0.047 0.000 1.002 208 I CA -0.770 60.501 61.300 -0.049 0.000 1.135 208 I CB 1.953 39.926 38.000 -0.046 0.000 1.288 208 I HN 0.277 nan 8.210 nan 0.000 0.448 209 V N 5.142 125.037 119.914 -0.031 0.000 2.384 209 V HA 0.468 4.541 4.120 -0.078 0.000 0.287 209 V C 0.726 176.809 176.094 -0.019 0.000 1.020 209 V CA -0.641 61.639 62.300 -0.032 0.000 0.850 209 V CB 1.485 33.288 31.823 -0.032 0.000 0.987 209 V HN 0.881 nan 8.190 nan 0.000 0.436 210 G N 3.168 111.956 108.800 -0.020 0.000 2.364 210 G HA2 0.537 4.450 3.960 -0.078 0.000 0.267 210 G HA3 0.537 4.450 3.960 -0.078 0.000 0.267 210 G C 0.107 175.001 174.900 -0.011 0.000 1.233 210 G CA 0.198 45.292 45.100 -0.010 0.000 0.885 210 G HN 0.849 nan 8.290 nan 0.000 0.490 211 T N 0.242 114.792 114.554 -0.006 0.000 2.901 211 T HA 0.573 4.876 4.350 -0.078 0.000 0.293 211 T C -2.184 172.514 174.700 -0.003 0.000 1.084 211 T CA -1.768 60.328 62.100 -0.007 0.000 1.008 211 T CB 2.645 71.509 68.868 -0.007 0.000 1.170 211 T HN 0.059 nan 8.240 nan 0.000 0.509 212 P HA 0.002 nan 4.420 nan 0.000 0.223 212 P C 0.915 178.215 177.300 -0.000 0.000 1.144 212 P CA 0.786 63.886 63.100 -0.001 0.000 0.783 212 P CB 0.148 31.847 31.700 -0.002 0.000 0.771 213 E N -0.671 119.528 120.200 -0.000 0.000 2.463 213 E HA 0.280 4.584 4.350 -0.078 0.000 0.193 213 E C 1.058 177.659 176.600 0.003 0.000 1.041 213 E CA 0.205 56.606 56.400 0.001 0.000 0.879 213 E CB 0.034 29.734 29.700 0.000 0.000 0.997 213 E HN 0.127 nan 8.360 nan 0.000 0.478 214 G N 0.804 109.606 108.800 0.003 0.000 2.541 214 G HA2 -0.003 3.910 3.960 -0.078 0.000 0.686 214 G HA3 -0.003 3.910 3.960 -0.078 0.000 0.686 214 G C -0.533 174.371 174.900 0.007 0.000 1.286 214 G CA -0.599 44.505 45.100 0.006 0.000 0.894 214 G HN 0.271 nan 8.290 nan 0.000 0.575 215 A N 0.570 123.398 122.820 0.012 0.000 2.440 215 A HA 0.655 4.928 4.320 -0.078 0.000 0.251 215 A C 0.303 177.897 177.584 0.016 0.000 1.089 215 A CA 0.232 52.278 52.037 0.014 0.000 0.779 215 A CB 0.432 19.446 19.000 0.025 0.000 1.022 215 A HN 0.644 nan 8.150 nan 0.000 0.492 216 K N 2.175 122.581 120.400 0.010 0.000 2.323 216 K HA 0.480 4.753 4.320 -0.078 0.000 0.259 216 K C -1.071 175.538 176.600 0.015 0.000 0.947 216 K CA -0.582 55.712 56.287 0.011 0.000 0.819 216 K CB 1.761 34.263 32.500 0.002 0.000 1.109 216 K HN 0.352 nan 8.250 nan 0.000 0.429 217 V N 4.599 124.532 119.914 0.031 0.000 2.439 217 V HA 0.411 4.484 4.120 -0.078 0.000 0.282 217 V C 0.394 176.504 176.094 0.027 0.000 1.039 217 V CA -0.701 61.625 62.300 0.044 0.000 0.913 217 V CB 1.031 32.916 31.823 0.103 0.000 0.983 217 V HN 0.567 nan 8.190 nan 0.000 0.460 218 I N 4.422 124.996 120.570 0.007 0.000 2.412 218 I HA 0.348 4.472 4.170 -0.078 0.000 0.279 218 I C 0.008 176.124 176.117 -0.001 0.000 1.063 218 I CA -0.063 61.235 61.300 -0.003 0.000 1.193 218 I CB 0.703 38.689 38.000 -0.023 0.000 1.370 218 I HN 0.575 nan 8.210 nan 0.000 0.479 219 D N 0.000 120.415 120.400 0.025 0.000 6.856 219 D HA 0.000 4.593 4.640 -0.078 0.000 0.175 219 D CA 0.000 54.023 54.000 0.039 0.000 0.868 219 D CB 0.000 40.855 40.800 0.092 0.000 0.688 219 D HN 0.000 nan 8.370 nan 0.000 0.683