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 2aso_1_A DATA FIRST_RESID 5 DATA SEQUENCE TTALVCDNGS GLVKAGFAGD DAPRAVFPSI VGRPRXXXXX XXXXXKDSYV DATA SEQUENCE GDEAQSKRGI LTLKYPIEXG IITNWDDMEK IWHHTFYNEL RVAPEEHPTL DATA SEQUENCE LTEAPLNPKA NREKMTQIMF ETFNVPAMYV AIQAVLSLYA SGRTTGIVLD DATA SEQUENCE SGDGVTHNVP IYEGYALPHA IMRLDLAGRD LTDYLMKILT ERGYSFVTTA DATA SEQUENCE EREIVRDIKE KLCYVALDFE NEMATAASSS SLEKSYELPD GQVITIGNER DATA SEQUENCE FRCPETLFQP SFIGMESAGI HETTYNSIMK CDIDIRKDLY ANNVMSGGTT DATA SEQUENCE MYPGIADRMQ KEITALAPST MKIKIIAPPE RKYSVWIGGS ILASLSTFQQ DATA SEQUENCE MWITKQEYDE AGPSIVHRKC F 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.732 174.700 0.053 0.000 1.109 5 T CA 0.000 62.091 62.100 -0.014 0.000 1.349 5 T CB 0.000 68.820 68.868 -0.080 0.000 0.612 6 T N 2.802 117.445 114.554 0.149 0.000 2.795 6 T HA 0.748 5.104 4.350 0.010 0.000 0.282 6 T C 0.699 175.584 174.700 0.308 0.000 0.980 6 T CA -0.273 61.969 62.100 0.237 0.000 1.012 6 T CB 1.237 70.269 68.868 0.274 0.000 0.936 6 T HN 1.150 nan 8.240 nan 0.000 0.457 7 A N 3.636 126.588 122.820 0.220 0.000 2.371 7 A HA 0.672 4.998 4.320 0.010 0.000 0.257 7 A C -0.045 177.633 177.584 0.158 0.000 1.089 7 A CA -0.582 51.563 52.037 0.180 0.000 0.794 7 A CB 0.093 19.265 19.000 0.287 0.000 1.029 7 A HN 0.849 nan 8.150 nan 0.000 0.488 8 L N 1.542 122.807 121.223 0.070 0.000 2.334 8 L HA 0.592 4.938 4.340 0.010 0.000 0.275 8 L C -0.714 176.149 176.870 -0.012 0.000 1.036 8 L CA -0.855 53.947 54.840 -0.064 0.000 0.807 8 L CB 1.592 43.576 42.059 -0.125 0.000 1.231 8 L HN 0.379 nan 8.230 nan 0.000 0.438 9 V N 1.401 121.283 119.914 -0.054 0.000 2.483 9 V HA 0.280 4.406 4.120 0.010 0.000 0.297 9 V C -0.751 175.367 176.094 0.040 0.000 1.027 9 V CA -0.531 61.701 62.300 -0.113 0.000 0.855 9 V CB 1.860 33.359 31.823 -0.540 0.000 0.995 9 V HN 0.892 nan 8.190 nan 0.000 0.424 10 C N 4.404 123.710 119.300 0.009 0.000 2.344 10 C HA 0.592 5.058 4.460 0.010 0.000 0.326 10 C C -0.503 174.547 174.990 0.101 0.000 1.201 10 C CA -0.551 58.504 59.018 0.061 0.000 1.410 10 C CB 0.254 27.968 27.740 -0.043 0.000 2.070 10 C HN 0.955 nan 8.230 nan 0.000 0.445 11 D N 4.712 125.208 120.400 0.160 0.000 2.428 11 D HA 0.240 4.885 4.640 0.010 0.000 0.221 11 D C -0.208 176.134 176.300 0.070 0.000 1.123 11 D CA 0.108 54.184 54.000 0.128 0.000 0.869 11 D CB 0.460 41.382 40.800 0.203 0.000 1.032 11 D HN 0.647 nan 8.370 nan 0.000 0.506 12 N N 3.150 121.897 118.700 0.077 0.000 2.415 12 N HA 0.384 5.130 4.740 0.010 0.000 0.246 12 N C 0.183 175.687 175.510 -0.009 0.000 1.078 12 N CA -0.367 52.702 53.050 0.033 0.000 0.942 12 N CB 1.709 40.261 38.487 0.109 0.000 1.140 12 N HN 0.384 nan 8.380 nan 0.000 0.501 13 G N 0.175 108.946 108.800 -0.050 0.000 2.489 13 G HA2 0.247 4.213 3.960 0.010 0.000 0.327 13 G HA3 0.247 4.213 3.960 0.010 0.000 0.327 13 G C 0.571 175.441 174.900 -0.051 0.000 1.189 13 G CA -0.514 44.563 45.100 -0.038 0.000 0.962 13 G HN 0.352 nan 8.290 nan 0.000 0.486 14 S N -0.086 115.596 115.700 -0.030 0.000 2.399 14 S HA -0.074 4.402 4.470 0.010 0.000 0.231 14 S C 2.182 176.775 174.600 -0.011 0.000 1.022 14 S CA 1.525 59.710 58.200 -0.025 0.000 0.983 14 S CB -0.012 63.177 63.200 -0.018 0.000 0.803 14 S HN 0.816 nan 8.310 nan 0.000 0.480 15 G N -0.171 108.618 108.800 -0.019 0.000 2.720 15 G HA2 0.445 4.410 3.960 0.010 0.000 0.204 15 G HA3 0.445 4.410 3.960 0.010 0.000 0.204 15 G C 0.195 175.074 174.900 -0.035 0.000 1.113 15 G CA -0.146 44.950 45.100 -0.007 0.000 0.805 15 G HN 0.329 nan 8.290 nan 0.000 0.536 16 L N 1.001 122.179 121.223 -0.076 0.000 2.422 16 L HA 0.527 4.873 4.340 0.010 0.000 0.264 16 L C -1.035 175.698 176.870 -0.228 0.000 0.984 16 L CA -1.002 53.751 54.840 -0.146 0.000 0.819 16 L CB 3.008 45.017 42.059 -0.083 0.000 1.330 16 L HN -0.227 nan 8.230 nan 0.000 0.410 17 V N 2.342 121.966 119.914 -0.483 0.000 2.439 17 V HA 0.353 4.478 4.120 0.010 0.000 0.282 17 V C -0.291 175.527 176.094 -0.459 0.000 1.039 17 V CA -0.623 61.356 62.300 -0.535 0.000 0.913 17 V CB 1.545 32.797 31.823 -0.950 0.000 0.983 17 V HN 0.565 nan 8.190 nan 0.000 0.460 18 K N 3.913 124.197 120.400 -0.193 0.000 2.339 18 K HA 0.801 5.127 4.320 0.010 0.000 0.264 18 K C -0.459 176.116 176.600 -0.042 0.000 0.986 18 K CA 0.052 56.246 56.287 -0.154 0.000 0.866 18 K CB 1.849 34.331 32.500 -0.029 0.000 1.103 18 K HN 0.856 nan 8.250 nan 0.000 0.441 19 A N 1.691 124.429 122.820 -0.136 0.000 2.475 19 A HA 0.942 5.268 4.320 0.010 0.000 0.301 19 A C -0.343 177.198 177.584 -0.072 0.000 1.059 19 A CA -0.208 51.844 52.037 0.025 0.000 0.710 19 A CB 1.703 20.701 19.000 -0.004 0.000 1.288 19 A HN 0.698 nan 8.150 nan 0.000 0.408 20 G N -0.397 108.489 108.800 0.144 0.000 2.428 20 G HA2 0.549 4.515 3.960 0.010 0.000 0.305 20 G HA3 0.549 4.515 3.960 0.010 0.000 0.305 20 G C -1.735 173.146 174.900 -0.031 0.000 1.260 20 G CA -0.589 44.526 45.100 0.024 0.000 0.853 20 G HN 0.581 nan 8.290 nan 0.000 0.480 21 F N 1.431 121.592 119.950 0.351 0.000 2.436 21 F HA 0.689 5.223 4.527 0.012 0.000 0.340 21 F C 0.970 176.909 175.800 0.233 0.000 1.113 21 F CA -0.285 57.838 58.000 0.205 0.000 1.022 21 F CB 2.053 41.115 39.000 0.103 0.000 1.128 21 F HN 0.642 nan 8.300 nan 0.000 0.466 22 A N 1.904 124.858 122.820 0.224 0.000 2.531 22 A HA 0.430 4.756 4.320 0.010 0.000 0.236 22 A C 1.279 178.950 177.584 0.146 0.000 1.062 22 A CA 0.799 52.873 52.037 0.062 0.000 0.760 22 A CB -0.644 18.375 19.000 0.031 0.000 0.995 22 A HN 1.583 nan 8.150 nan 0.000 0.501 23 G N 1.748 110.606 108.800 0.096 0.000 2.284 23 G HA2 -0.203 3.763 3.960 0.010 0.000 0.230 23 G HA3 -0.203 3.763 3.960 0.010 0.000 0.230 23 G C 0.072 175.075 174.900 0.171 0.000 1.021 23 G CA 0.371 45.539 45.100 0.114 0.000 0.619 23 G HN 0.834 nan 8.290 nan 0.000 0.510 24 D N 0.980 121.557 120.400 0.295 0.000 2.368 24 D HA 0.409 5.055 4.640 0.010 0.000 0.240 24 D C 1.143 177.628 176.300 0.309 0.000 1.169 24 D CA -0.195 53.978 54.000 0.288 0.000 0.906 24 D CB 0.495 41.490 40.800 0.326 0.000 1.187 24 D HN 0.105 nan 8.370 nan 0.000 0.435 25 D N -0.282 120.216 120.400 0.164 0.000 2.178 25 D HA 0.118 4.764 4.640 0.010 0.000 0.202 25 D C 0.206 176.592 176.300 0.144 0.000 0.974 25 D CA 0.971 55.056 54.000 0.141 0.000 0.841 25 D CB 0.200 41.037 40.800 0.061 0.000 0.953 25 D HN 0.391 nan 8.370 nan 0.000 0.478 26 A N -0.493 122.284 122.820 -0.072 0.000 2.612 26 A HA 0.522 4.848 4.320 0.010 0.000 0.293 26 A C -2.763 174.137 177.584 -1.140 0.000 1.075 26 A CA -1.265 50.482 52.037 -0.484 0.000 0.680 26 A CB 1.099 19.892 19.000 -0.346 0.000 1.279 26 A HN -0.215 nan 8.150 nan 0.000 0.411 27 P HA 0.158 nan 4.420 nan 0.000 0.267 27 P C 0.261 177.107 177.300 -0.757 0.000 1.205 27 P CA 0.165 62.308 63.100 -1.596 0.000 0.765 27 P CB 0.744 31.554 31.700 -1.482 0.000 0.828 28 R N 2.307 122.546 120.500 -0.434 0.000 2.115 28 R HA 0.050 4.396 4.340 0.010 0.000 0.230 28 R C 0.756 176.961 176.300 -0.158 0.000 1.111 28 R CA 1.111 57.092 56.100 -0.197 0.000 0.976 28 R CB 0.060 30.351 30.300 -0.015 0.000 0.870 28 R HN 0.566 nan 8.270 nan 0.000 0.445 29 A N 0.572 123.295 122.820 -0.161 0.000 2.319 29 A HA 0.550 4.875 4.320 0.010 0.000 0.310 29 A C -1.076 176.497 177.584 -0.019 0.000 1.152 29 A CA -0.518 51.522 52.037 0.005 0.000 0.783 29 A CB 1.648 20.724 19.000 0.126 0.000 1.184 29 A HN -0.019 nan 8.150 nan 0.000 0.474 30 V N 3.719 123.665 119.914 0.054 0.000 2.488 30 V HA 0.677 4.803 4.120 0.010 0.000 0.293 30 V C -1.022 175.145 176.094 0.123 0.000 1.027 30 V CA -0.347 61.933 62.300 -0.033 0.000 0.862 30 V CB 0.440 32.230 31.823 -0.056 0.000 1.008 30 V HN 0.945 nan 8.190 nan 0.000 0.428 31 F N 3.643 123.594 119.950 0.002 0.000 2.668 31 F HA 0.902 5.434 4.527 0.008 0.000 0.309 31 F C -3.233 172.568 175.800 0.002 0.000 1.117 31 F CA -3.119 54.887 58.000 0.011 0.000 0.951 31 F CB 1.425 40.444 39.000 0.031 0.000 1.323 31 F HN 0.212 nan 8.300 nan 0.000 0.451 32 P HA 0.130 nan 4.420 nan 0.000 0.268 32 P C -0.460 176.883 177.300 0.071 0.000 1.204 32 P CA -0.056 63.088 63.100 0.073 0.000 0.768 32 P CB 0.864 32.620 31.700 0.092 0.000 0.842 33 S N 3.493 119.179 115.700 -0.023 0.000 4.183 33 S HA 0.215 4.691 4.470 0.010 0.000 0.195 33 S C 0.219 174.794 174.600 -0.041 0.000 1.421 33 S CA 0.001 58.173 58.200 -0.047 0.000 0.920 33 S CB -1.034 62.115 63.200 -0.084 0.000 1.525 33 S HN 0.236 nan 8.310 nan 0.000 0.447 34 I N 1.614 122.151 120.570 -0.054 0.000 2.647 34 I HA 0.476 4.652 4.170 0.010 0.000 0.295 34 I C -0.315 175.702 176.117 -0.166 0.000 1.078 34 I CA -0.906 60.274 61.300 -0.199 0.000 1.048 34 I CB 1.852 39.729 38.000 -0.205 0.000 1.239 34 I HN -0.043 nan 8.210 nan 0.000 0.421 35 V N 3.609 123.394 119.914 -0.215 0.000 2.540 35 V HA 0.786 4.912 4.120 0.010 0.000 0.302 35 V C 0.364 176.379 176.094 -0.131 0.000 1.035 35 V CA -0.536 61.682 62.300 -0.136 0.000 0.873 35 V CB 1.926 33.686 31.823 -0.104 0.000 0.992 35 V HN 0.940 nan 8.190 nan 0.000 0.428 36 G N 3.920 112.692 108.800 -0.047 0.000 2.416 36 G HA2 0.716 4.682 3.960 0.010 0.000 0.324 36 G HA3 0.716 4.682 3.960 0.010 0.000 0.324 36 G C -0.772 174.171 174.900 0.072 0.000 1.194 36 G CA -0.718 44.377 45.100 -0.009 0.000 0.922 36 G HN 0.598 nan 8.290 nan 0.000 0.467 37 R N 2.153 122.679 120.500 0.042 0.000 2.637 37 R HA 0.388 4.734 4.340 0.010 0.000 0.291 37 R C -2.665 173.674 176.300 0.065 0.000 0.963 37 R CA -1.734 54.406 56.100 0.066 0.000 0.901 37 R CB 2.437 32.753 30.300 0.026 0.000 1.160 37 R HN 0.310 nan 8.270 nan 0.000 0.457 38 P HA 0.090 nan 4.420 nan 0.000 0.264 38 P C -0.464 176.856 177.300 0.033 0.000 1.193 38 P CA 0.480 63.619 63.100 0.064 0.000 0.763 38 P CB 0.726 32.476 31.700 0.083 0.000 0.810 51 D N -0.132 120.179 120.400 -0.149 0.000 2.183 51 D HA 0.098 4.743 4.640 0.010 0.000 0.203 51 D C 0.752 177.002 176.300 -0.083 0.000 0.969 51 D CA 1.589 55.540 54.000 -0.081 0.000 0.842 51 D CB 0.049 40.803 40.800 -0.076 0.000 0.957 51 D HN 0.834 nan 8.370 nan 0.000 0.484 52 S N -2.523 113.056 115.700 -0.202 0.000 2.570 52 S HA 0.638 5.113 4.470 0.010 0.000 0.270 52 S C -1.573 172.826 174.600 -0.337 0.000 1.149 52 S CA -0.862 57.258 58.200 -0.134 0.000 0.837 52 S CB 1.520 64.679 63.200 -0.068 0.000 1.124 52 S HN 0.317 nan 8.310 nan 0.000 0.465 53 Y N -0.330 119.939 120.300 -0.052 0.000 2.512 53 Y HA 0.763 5.319 4.550 0.010 0.000 0.348 53 Y C -0.436 175.371 175.900 -0.154 0.000 0.990 53 Y CA -0.910 57.142 58.100 -0.080 0.000 1.033 53 Y CB 2.370 40.789 38.460 -0.069 0.000 1.259 53 Y HN 0.693 nan 8.280 nan 0.000 0.461 54 V N 1.531 121.360 119.914 -0.142 0.000 2.789 54 V HA 0.812 4.938 4.120 0.010 0.000 0.311 54 V C 0.364 176.211 176.094 -0.412 0.000 1.073 54 V CA -0.240 61.846 62.300 -0.357 0.000 0.921 54 V CB 1.276 32.713 31.823 -0.643 0.000 1.009 54 V HN 1.108 nan 8.190 nan 0.000 0.426 55 G N 3.052 111.753 108.800 -0.164 0.000 2.527 55 G HA2 -0.239 3.726 3.960 0.010 0.000 0.268 55 G HA3 -0.239 3.726 3.960 0.010 0.000 0.268 55 G C 0.723 175.632 174.900 0.014 0.000 1.175 55 G CA 1.043 46.154 45.100 0.019 0.000 0.962 55 G HN 1.186 nan 8.290 nan 0.000 0.560 56 D N -0.264 120.163 120.400 0.046 0.000 2.133 56 D HA -0.132 4.514 4.640 0.010 0.000 0.192 56 D C 2.200 178.508 176.300 0.015 0.000 1.001 56 D CA 2.602 56.630 54.000 0.048 0.000 0.844 56 D CB -0.472 nan 40.800 nan 0.000 0.944 56 D HN 0.912 nan 8.370 nan 0.000 0.447 57 E N -0.462 119.744 120.200 0.011 0.000 2.077 57 E HA 0.004 4.359 4.350 0.010 0.000 0.193 57 E C 2.494 179.067 176.600 -0.045 0.000 0.989 57 E CA 0.870 57.281 56.400 0.018 0.000 0.800 57 E CB -0.144 29.632 29.700 0.126 0.000 0.746 57 E HN 0.478 nan 8.360 nan 0.000 0.452 58 A N 0.582 123.387 122.820 -0.026 0.000 1.908 58 A HA -0.265 4.060 4.320 0.010 0.000 0.218 58 A C 2.153 179.689 177.584 -0.080 0.000 1.181 58 A CA 2.007 54.006 52.037 -0.063 0.000 0.627 58 A CB -0.919 18.052 19.000 -0.047 0.000 0.818 58 A HN 0.332 nan 8.150 nan 0.000 0.445 59 Q N 0.384 120.158 119.800 -0.043 0.000 2.016 59 Q HA -0.164 4.182 4.340 0.010 0.000 0.200 59 Q C 2.562 178.545 176.000 -0.028 0.000 0.978 59 Q CA 2.570 58.362 55.803 -0.019 0.000 0.833 59 Q CB -1.062 27.684 28.738 0.014 0.000 0.895 59 Q HN 1.124 nan 8.270 nan 0.000 0.427 60 S N -0.092 115.588 115.700 -0.033 0.000 2.419 60 S HA -0.049 4.427 4.470 0.010 0.000 0.233 60 S C 1.687 176.244 174.600 -0.073 0.000 1.016 60 S CA 1.392 59.570 58.200 -0.038 0.000 0.974 60 S CB -0.284 62.899 63.200 -0.028 0.000 0.786 60 S HN 0.658 nan 8.310 nan 0.000 0.492 61 K N 0.899 121.223 120.400 -0.127 0.000 2.399 61 K HA 0.204 4.529 4.320 0.010 0.000 0.204 61 K C 1.782 178.289 176.600 -0.155 0.000 1.023 61 K CA -0.051 56.124 56.287 -0.185 0.000 1.127 61 K CB 0.225 32.502 32.500 -0.373 0.000 0.856 61 K HN 0.575 nan 8.250 nan 0.000 0.514 62 R N 0.308 120.749 120.500 -0.098 0.000 2.261 62 R HA -0.104 4.242 4.340 0.010 0.000 0.236 62 R C 1.801 178.072 176.300 -0.049 0.000 1.141 62 R CA 1.574 57.635 56.100 -0.066 0.000 1.001 62 R CB -0.774 29.510 30.300 -0.026 0.000 0.866 62 R HN 0.102 nan 8.270 nan 0.000 0.468 63 G N 1.727 110.496 108.800 -0.051 0.000 2.446 63 G HA2 -0.260 3.705 3.960 0.010 0.000 0.217 63 G HA3 -0.260 3.705 3.960 0.010 0.000 0.217 63 G C 1.455 176.332 174.900 -0.037 0.000 1.168 63 G CA 1.391 46.469 45.100 -0.036 0.000 0.771 63 G HN 0.385 nan 8.290 nan 0.000 0.551 64 I N -1.912 118.623 120.570 -0.058 0.000 3.891 64 I HA 0.635 4.811 4.170 0.010 0.000 0.331 64 I C 0.122 176.212 176.117 -0.045 0.000 1.406 64 I CA -0.779 60.492 61.300 -0.048 0.000 1.139 64 I CB -1.297 36.671 38.000 -0.054 0.000 1.056 64 I HN 0.030 nan 8.210 nan 0.000 0.399 65 L N 0.409 121.601 121.223 -0.052 0.000 2.381 65 L HA 0.565 4.911 4.340 0.010 0.000 0.268 65 L C 0.429 177.285 176.870 -0.023 0.000 0.997 65 L CA -0.715 54.103 54.840 -0.036 0.000 0.818 65 L CB 2.100 44.121 42.059 -0.063 0.000 1.310 65 L HN 0.241 nan 8.230 nan 0.000 0.416 66 T N 3.559 118.107 114.554 -0.010 0.000 2.769 66 T HA 0.378 4.734 4.350 0.010 0.000 0.293 66 T C -0.196 174.477 174.700 -0.045 0.000 0.931 66 T CA -0.334 61.759 62.100 -0.012 0.000 1.139 66 T CB -0.258 68.613 68.868 0.005 0.000 0.881 66 T HN 0.332 nan 8.240 nan 0.000 0.532 67 L N 5.519 126.704 121.223 -0.065 0.000 2.326 67 L HA 0.529 4.875 4.340 0.010 0.000 0.278 67 L C 0.736 177.440 176.870 -0.277 0.000 1.092 67 L CA -0.749 53.961 54.840 -0.216 0.000 0.810 67 L CB 0.922 42.820 42.059 -0.268 0.000 1.153 67 L HN 0.532 nan 8.230 nan 0.000 0.439 68 K N 3.325 123.484 120.400 -0.402 0.000 2.259 68 K HA 0.439 4.765 4.320 0.010 0.000 0.252 68 K C -1.487 174.805 176.600 -0.513 0.000 0.936 68 K CA -0.698 55.415 56.287 -0.289 0.000 0.810 68 K CB 2.351 34.772 32.500 -0.132 0.000 1.143 68 K HN 0.324 nan 8.250 nan 0.000 0.427 69 Y N 1.958 122.224 120.300 -0.057 0.000 2.805 69 Y HA 0.213 4.768 4.550 0.009 0.000 0.339 69 Y C -1.610 174.228 175.900 -0.104 0.000 1.012 69 Y CA -2.092 55.966 58.100 -0.071 0.000 1.262 69 Y CB 0.853 39.279 38.460 -0.056 0.000 1.100 69 Y HN 0.456 nan 8.280 nan 0.000 0.559 70 P HA 0.002 nan 4.420 nan 0.000 0.233 70 P C 0.034 177.220 177.300 -0.190 0.000 1.167 70 P CA 1.089 64.097 63.100 -0.153 0.000 0.770 70 P CB 0.835 32.395 31.700 -0.234 0.000 0.837 71 I N 0.301 120.795 120.570 -0.127 0.000 2.355 71 I HA 0.263 4.439 4.170 0.010 0.000 0.288 71 I C 0.581 176.663 176.117 -0.057 0.000 0.999 71 I CA -0.571 60.657 61.300 -0.121 0.000 1.163 71 I CB 1.658 39.588 38.000 -0.117 0.000 1.316 71 I HN -0.165 nan 8.210 nan 0.000 0.454 75 I N 2.375 122.942 120.570 -0.006 0.000 2.377 75 I HA 0.460 4.636 4.170 0.010 0.000 0.293 75 I C 0.241 176.293 176.117 -0.109 0.000 0.987 75 I CA -1.267 60.021 61.300 -0.020 0.000 1.185 75 I CB 1.443 39.449 38.000 0.010 0.000 1.341 75 I HN -0.062 nan 8.210 nan 0.000 0.455 76 I N 5.565 126.021 120.570 -0.189 0.000 2.517 76 I HA 0.010 4.186 4.170 0.010 0.000 0.285 76 I C 1.388 177.202 176.117 -0.504 0.000 1.106 76 I CA 0.327 61.342 61.300 -0.474 0.000 1.402 76 I CB 0.752 38.234 38.000 -0.863 0.000 1.399 76 I HN 0.733 nan 8.210 nan 0.000 0.535 77 T N 0.690 114.984 114.554 -0.433 0.000 2.959 77 T HA 0.121 4.476 4.350 0.010 0.000 0.254 77 T C 0.551 175.066 174.700 -0.309 0.000 1.003 77 T CA -0.225 61.707 62.100 -0.279 0.000 0.950 77 T CB 0.144 68.937 68.868 -0.124 0.000 1.090 77 T HN 0.497 nan 8.240 nan 0.000 0.503 78 N N -0.311 118.129 118.700 -0.434 0.000 2.540 78 N HA 0.224 4.970 4.740 0.010 0.000 0.275 78 N C -0.751 174.561 175.510 -0.330 0.000 1.053 78 N CA -0.553 52.339 53.050 -0.264 0.000 0.876 78 N CB 1.128 39.535 38.487 -0.134 0.000 1.284 78 N HN 0.269 nan 8.380 nan 0.000 0.518 79 W N 1.779 123.086 121.300 0.012 0.000 2.436 79 W HA 0.046 4.768 4.660 0.103 0.000 0.284 79 W C 1.609 178.148 176.519 0.034 0.000 1.225 79 W CA 0.091 57.454 57.345 0.030 0.000 1.271 79 W CB 0.348 29.855 29.460 0.077 0.000 1.114 79 W HN 0.469 nan 8.180 nan 0.000 0.559 80 D N 0.456 120.977 120.400 0.202 0.000 2.097 80 D HA -0.173 4.472 4.640 0.010 0.000 0.195 80 D C 1.485 177.826 176.300 0.068 0.000 0.989 80 D CA 1.584 55.663 54.000 0.131 0.000 0.827 80 D CB -0.530 40.322 40.800 0.088 0.000 0.966 80 D HN 0.156 nan 8.370 nan 0.000 0.456 81 D N 0.170 120.568 120.400 -0.002 0.000 2.144 81 D HA -0.120 4.525 4.640 0.010 0.000 0.200 81 D C 2.017 178.253 176.300 -0.107 0.000 0.978 81 D CA 0.520 54.486 54.000 -0.056 0.000 0.833 81 D CB -0.216 40.525 40.800 -0.098 0.000 0.961 81 D HN 0.121 nan 8.370 nan 0.000 0.470 82 M N 1.193 120.678 119.600 -0.191 0.000 2.175 82 M HA -0.131 4.355 4.480 0.010 0.000 0.264 82 M C 1.983 178.115 176.300 -0.279 0.000 1.063 82 M CA 1.214 56.253 55.300 -0.436 0.000 1.119 82 M CB -0.197 32.005 32.600 -0.663 0.000 1.377 82 M HN -0.215 nan 8.290 nan 0.000 0.415 83 E N -0.053 120.226 120.200 0.132 0.000 2.085 83 E HA -0.226 4.130 4.350 0.010 0.000 0.194 83 E C 2.089 178.967 176.600 0.464 0.000 0.994 83 E CA 1.745 58.435 56.400 0.484 0.000 0.801 83 E CB -0.525 29.409 29.700 0.389 0.000 0.743 83 E HN 0.652 nan 8.360 nan 0.000 0.453 84 K N -0.213 120.324 120.400 0.229 0.000 2.097 84 K HA 0.014 4.340 4.320 0.010 0.000 0.205 84 K C 2.220 178.958 176.600 0.230 0.000 1.050 84 K CA 1.290 57.704 56.287 0.211 0.000 0.938 84 K CB -0.248 32.299 32.500 0.078 0.000 0.718 84 K HN 0.239 nan 8.250 nan 0.000 0.442 85 I N -0.433 120.183 120.570 0.077 0.000 2.179 85 I HA -0.284 3.892 4.170 0.010 0.000 0.242 85 I C 1.960 178.183 176.117 0.176 0.000 1.088 85 I CA 1.065 62.401 61.300 0.061 0.000 1.357 85 I CB -0.278 37.642 38.000 -0.134 0.000 1.051 85 I HN 0.329 nan 8.210 nan 0.000 0.409 86 W N 0.691 122.064 121.300 0.121 0.000 2.358 86 W HA -0.215 4.443 4.660 -0.004 0.000 0.303 86 W C 2.688 179.127 176.519 -0.134 0.000 1.208 86 W CA 1.618 58.865 57.345 -0.163 0.000 1.274 86 W CB -1.381 27.958 29.460 -0.201 0.000 1.138 86 W HN 0.344 nan 8.180 nan 0.000 0.515 87 H N -1.321 118.042 119.070 0.489 0.000 2.319 87 H HA -0.242 4.319 4.556 0.008 0.000 0.299 87 H C 2.280 177.891 175.328 0.473 0.000 1.092 87 H CA 2.716 59.164 56.048 0.668 0.000 1.302 87 H CB -0.525 29.635 29.762 0.664 0.000 1.373 87 H HN 0.153 nan 8.280 nan 0.000 0.497 88 H N -0.870 118.389 119.070 0.315 0.000 2.353 88 H HA -0.092 4.469 4.556 0.008 0.000 0.300 88 H C 2.043 177.353 175.328 -0.029 0.000 1.090 88 H CA 2.177 58.291 56.048 0.111 0.000 1.327 88 H CB -0.235 29.531 29.762 0.005 0.000 1.383 88 H HN 0.351 nan 8.280 nan 0.000 0.508 89 T N 0.234 114.813 114.554 0.041 0.000 2.652 89 T HA -0.155 4.200 4.350 0.010 0.000 0.267 89 T C 1.574 176.139 174.700 -0.224 0.000 1.039 89 T CA 1.638 63.693 62.100 -0.075 0.000 1.153 89 T CB -0.469 68.370 68.868 -0.049 0.000 0.863 89 T HN 0.183 nan 8.240 nan 0.000 0.428 90 F N 0.168 119.978 119.950 -0.232 0.000 2.051 90 F HA 0.035 4.565 4.527 0.004 0.000 0.296 90 F C 2.198 177.736 175.800 -0.436 0.000 1.122 90 F CA 0.892 58.629 58.000 -0.439 0.000 1.201 90 F CB -0.964 37.609 39.000 -0.712 0.000 0.978 90 F HN 0.211 nan 8.300 nan 0.000 0.472 91 Y N -0.673 119.594 120.300 -0.055 0.000 2.269 91 Y HA -0.029 4.525 4.550 0.007 0.000 0.294 91 Y C 2.030 177.842 175.900 -0.148 0.000 1.120 91 Y CA 1.336 59.363 58.100 -0.122 0.000 1.159 91 Y CB -0.550 37.762 38.460 -0.247 0.000 1.024 91 Y HN 0.061 nan 8.280 nan 0.000 0.532 92 N N -0.993 117.631 118.700 -0.125 0.000 2.436 92 N HA -0.071 4.674 4.740 0.010 0.000 0.178 92 N C 1.468 176.792 175.510 -0.310 0.000 1.026 92 N CA 0.550 53.439 53.050 -0.267 0.000 0.880 92 N CB 0.196 38.386 38.487 -0.496 0.000 1.061 92 N HN 0.155 nan 8.380 nan 0.000 0.434 93 E N 0.980 120.944 120.200 -0.393 0.000 2.060 93 E HA 0.064 4.420 4.350 0.010 0.000 0.189 93 E C 1.816 178.356 176.600 -0.100 0.000 0.974 93 E CA 0.668 56.921 56.400 -0.245 0.000 0.808 93 E CB 0.150 29.710 29.700 -0.233 0.000 0.768 93 E HN 0.344 nan 8.360 nan 0.000 0.453 94 L N 0.339 121.504 121.223 -0.097 0.000 2.477 94 L HA 0.162 4.507 4.340 0.010 0.000 0.220 94 L C 0.099 177.009 176.870 0.067 0.000 1.106 94 L CA -0.044 54.781 54.840 -0.025 0.000 0.851 94 L CB 0.083 42.023 42.059 -0.200 0.000 0.994 94 L HN -0.018 nan 8.230 nan 0.000 0.462 95 R N 0.700 121.204 120.500 0.008 0.000 3.205 95 R HA -0.131 4.215 4.340 0.010 0.000 0.249 95 R C -0.571 175.767 176.300 0.064 0.000 0.937 95 R CA 0.668 56.793 56.100 0.041 0.000 0.641 95 R CB -2.492 27.837 30.300 0.050 0.000 1.114 95 R HN 0.330 nan 8.270 nan 0.000 0.451 96 V N -3.814 116.100 119.914 0.000 0.000 3.040 96 V HA 0.924 5.050 4.120 0.010 0.000 0.312 96 V C 0.175 176.190 176.094 -0.132 0.000 1.115 96 V CA -0.735 61.575 62.300 0.016 0.000 0.998 96 V CB 2.503 34.309 31.823 -0.029 0.000 1.042 96 V HN 0.318 nan 8.190 nan 0.000 0.433 97 A N 3.371 126.181 122.820 -0.016 0.000 2.279 97 A HA 0.734 5.060 4.320 0.010 0.000 0.306 97 A C -1.339 176.145 177.584 -0.167 0.000 1.300 97 A CA -1.502 50.474 52.037 -0.102 0.000 0.925 97 A CB 0.375 19.383 19.000 0.013 0.000 1.152 97 A HN 0.804 nan 8.150 nan 0.000 0.544 98 P HA -0.227 nan 4.420 nan 0.000 0.216 98 P C 1.196 178.301 177.300 -0.326 0.000 1.150 98 P CA 1.470 64.142 63.100 -0.714 0.000 0.837 98 P CB 0.135 31.062 31.700 -1.287 0.000 0.786 99 E N 0.424 120.506 120.200 -0.196 0.000 2.273 99 E HA -0.217 4.139 4.350 0.010 0.000 0.198 99 E C 1.236 177.752 176.600 -0.140 0.000 1.002 99 E CA 1.166 57.495 56.400 -0.118 0.000 0.828 99 E CB -0.910 28.757 29.700 -0.055 0.000 0.747 99 E HN 0.354 nan 8.360 nan 0.000 0.491 100 E N 0.341 120.426 120.200 -0.192 0.000 2.474 100 E HA 0.066 4.421 4.350 0.010 0.000 0.195 100 E C -0.058 176.214 176.600 -0.547 0.000 1.039 100 E CA 0.165 56.352 56.400 -0.354 0.000 0.881 100 E CB 0.279 29.720 29.700 -0.432 0.000 0.970 100 E HN 0.396 nan 8.360 nan 0.000 0.486 101 H N 0.389 119.375 119.070 -0.140 0.000 2.823 101 H HA 0.302 4.863 4.556 0.008 0.000 0.332 101 H C -2.465 172.737 175.328 -0.210 0.000 0.980 101 H CA -2.234 53.735 56.048 -0.133 0.000 1.286 101 H CB 1.735 31.458 29.762 -0.065 0.000 1.541 101 H HN -0.162 nan 8.280 nan 0.000 0.521 102 P HA 0.007 nan 4.420 nan 0.000 0.265 102 P C -0.296 176.859 177.300 -0.242 0.000 1.193 102 P CA 0.372 63.169 63.100 -0.506 0.000 0.765 102 P CB 0.641 31.642 31.700 -1.165 0.000 0.823 103 T N 3.969 118.484 114.554 -0.066 0.000 2.840 103 T HA 0.412 4.768 4.350 0.010 0.000 0.287 103 T C -0.487 174.412 174.700 0.331 0.000 0.991 103 T CA -0.465 61.703 62.100 0.114 0.000 0.964 103 T CB 0.407 69.296 68.868 0.035 0.000 0.954 103 T HN 0.224 nan 8.240 nan 0.000 0.438 104 L N 5.373 126.804 121.223 0.346 0.000 2.264 104 L HA 0.625 4.971 4.340 0.010 0.000 0.289 104 L C -1.080 175.841 176.870 0.084 0.000 1.044 104 L CA -0.577 54.426 54.840 0.272 0.000 0.807 104 L CB 0.317 42.462 42.059 0.144 0.000 1.192 104 L HN 0.545 nan 8.230 nan 0.000 0.425 105 L N 3.801 125.066 121.223 0.070 0.000 2.334 105 L HA 0.636 4.982 4.340 0.010 0.000 0.272 105 L C 0.246 177.147 176.870 0.053 0.000 1.020 105 L CA -0.675 54.181 54.840 0.027 0.000 0.812 105 L CB 2.177 44.221 42.059 -0.024 0.000 1.264 105 L HN 0.617 nan 8.230 nan 0.000 0.439 106 T N -1.445 113.148 114.554 0.065 0.000 2.950 106 T HA 0.691 5.046 4.350 0.010 0.000 0.288 106 T C -0.698 174.041 174.700 0.065 0.000 1.035 106 T CA -0.731 61.396 62.100 0.046 0.000 1.028 106 T CB 2.197 71.080 68.868 0.025 0.000 1.109 106 T HN 0.759 nan 8.240 nan 0.000 0.514 107 E N 0.397 120.615 120.200 0.031 0.000 2.429 107 E HA 0.662 5.018 4.350 0.010 0.000 0.276 107 E C -0.903 175.684 176.600 -0.023 0.000 0.953 107 E CA -1.639 54.780 56.400 0.031 0.000 0.787 107 E CB 1.641 31.366 29.700 0.042 0.000 1.307 107 E HN 0.866 nan 8.360 nan 0.000 0.458 108 A N 1.736 124.537 122.820 -0.032 0.000 2.351 108 A HA 0.490 4.816 4.320 0.010 0.000 0.257 108 A C -2.252 175.227 177.584 -0.175 0.000 1.087 108 A CA -1.308 50.660 52.037 -0.116 0.000 0.798 108 A CB -0.380 18.586 19.000 -0.056 0.000 1.033 108 A HN 0.488 nan 8.150 nan 0.000 0.488 109 P HA 0.218 nan 4.420 nan 0.000 0.266 109 P C 0.177 177.382 177.300 -0.157 0.000 1.195 109 P CA 0.308 63.239 63.100 -0.282 0.000 0.768 109 P CB 0.167 31.596 31.700 -0.452 0.000 0.838 110 L N -1.983 119.200 121.223 -0.067 0.000 4.232 110 L HA -0.279 4.067 4.340 0.010 0.000 0.415 110 L C 0.534 177.413 176.870 0.016 0.000 1.168 110 L CA -0.009 54.822 54.840 -0.014 0.000 0.966 110 L CB -2.055 40.012 42.059 0.013 0.000 2.052 110 L HN 0.488 nan 8.230 nan 0.000 0.887 111 N N 1.952 120.661 118.700 0.015 0.000 2.411 111 N HA 0.181 4.926 4.740 0.010 0.000 0.261 111 N C -2.024 173.531 175.510 0.075 0.000 1.248 111 N CA -0.759 52.324 53.050 0.053 0.000 0.885 111 N CB 0.620 39.141 38.487 0.057 0.000 1.062 111 N HN -0.004 nan 8.380 nan 0.000 0.471 112 P HA 0.004 nan 4.420 nan 0.000 0.266 112 P C 0.522 177.900 177.300 0.130 0.000 1.195 112 P CA -0.035 63.127 63.100 0.104 0.000 0.768 112 P CB 0.555 32.323 31.700 0.113 0.000 0.838 113 K N 2.180 122.666 120.400 0.143 0.000 2.089 113 K HA -0.244 4.081 4.320 0.010 0.000 0.210 113 K C 1.847 178.577 176.600 0.217 0.000 1.048 113 K CA 2.108 58.540 56.287 0.243 0.000 0.926 113 K CB -0.652 31.996 32.500 0.247 0.000 0.714 113 K HN 0.509 nan 8.250 nan 0.000 0.448 114 A N 1.758 124.671 122.820 0.154 0.000 1.933 114 A HA -0.194 4.132 4.320 0.010 0.000 0.218 114 A C 1.773 179.414 177.584 0.094 0.000 1.175 114 A CA 1.780 53.885 52.037 0.113 0.000 0.628 114 A CB -0.479 18.577 19.000 0.094 0.000 0.814 114 A HN 0.282 nan 8.150 nan 0.000 0.444 115 N N -0.116 118.693 118.700 0.183 0.000 2.188 115 N HA -0.112 4.634 4.740 0.010 0.000 0.184 115 N C 1.792 177.431 175.510 0.214 0.000 1.018 115 N CA 1.469 54.709 53.050 0.316 0.000 0.858 115 N CB -0.331 38.411 38.487 0.424 0.000 0.989 115 N HN 0.575 nan 8.380 nan 0.000 0.426 116 R N 0.834 121.410 120.500 0.127 0.000 2.096 116 R HA -0.035 4.310 4.340 0.010 0.000 0.235 116 R C 1.703 177.990 176.300 -0.022 0.000 1.127 116 R CA 1.060 57.184 56.100 0.040 0.000 0.968 116 R CB -0.331 29.935 30.300 -0.056 0.000 0.861 116 R HN 0.434 nan 8.270 nan 0.000 0.440 117 E N 1.221 121.401 120.200 -0.033 0.000 2.077 117 E HA -0.157 4.199 4.350 0.010 0.000 0.193 117 E C 1.909 178.476 176.600 -0.054 0.000 0.989 117 E CA 1.073 57.462 56.400 -0.019 0.000 0.800 117 E CB 0.026 29.752 29.700 0.044 0.000 0.746 117 E HN 0.344 nan 8.360 nan 0.000 0.452 118 K N 0.368 120.647 120.400 -0.202 0.000 2.057 118 K HA -0.093 4.232 4.320 0.010 0.000 0.207 118 K C 2.207 178.643 176.600 -0.273 0.000 1.049 118 K CA 1.220 57.229 56.287 -0.463 0.000 0.931 118 K CB -0.130 31.613 32.500 -1.263 0.000 0.714 118 K HN 0.111 nan 8.250 nan 0.000 0.440 119 M N 0.368 119.932 119.600 -0.060 0.000 2.080 119 M HA -0.178 4.308 4.480 0.010 0.000 0.260 119 M C 2.202 178.504 176.300 0.003 0.000 1.068 119 M CA 1.742 57.154 55.300 0.187 0.000 1.109 119 M CB -0.561 32.200 32.600 0.268 0.000 1.342 119 M HN 0.130 nan 8.290 nan 0.000 0.405 120 T N -0.311 114.242 114.554 -0.002 0.000 2.737 120 T HA -0.223 4.133 4.350 0.010 0.000 0.265 120 T C 1.722 176.417 174.700 -0.009 0.000 1.038 120 T CA 1.555 63.665 62.100 0.016 0.000 1.144 120 T CB -0.315 68.636 68.868 0.139 0.000 0.866 120 T HN 0.470 nan 8.240 nan 0.000 0.434 121 Q N 0.390 120.219 119.800 0.049 0.000 2.061 121 Q HA -0.098 4.248 4.340 0.010 0.000 0.204 121 Q C 2.280 178.268 176.000 -0.019 0.000 0.984 121 Q CA 1.495 57.328 55.803 0.049 0.000 0.846 121 Q CB -0.328 28.476 28.738 0.110 0.000 0.902 121 Q HN 0.534 nan 8.270 nan 0.000 0.421 122 I N 0.110 120.696 120.570 0.026 0.000 2.226 122 I HA -0.286 3.890 4.170 0.010 0.000 0.245 122 I C 2.374 178.547 176.117 0.093 0.000 1.100 122 I CA 0.723 62.089 61.300 0.110 0.000 1.374 122 I CB -0.225 37.983 38.000 0.346 0.000 1.057 122 I HN 0.363 nan 8.210 nan 0.000 0.413 123 M N -0.285 119.286 119.600 -0.047 0.000 2.117 123 M HA -0.179 4.306 4.480 0.010 0.000 0.262 123 M C 2.317 178.458 176.300 -0.265 0.000 1.065 123 M CA 2.046 57.249 55.300 -0.162 0.000 1.114 123 M CB -1.000 31.306 32.600 -0.491 0.000 1.361 123 M HN 0.143 nan 8.290 nan 0.000 0.408 124 F N 0.322 120.121 119.950 -0.252 0.000 2.219 124 F HA -0.040 4.482 4.527 -0.008 0.000 0.294 124 F C 2.406 178.076 175.800 -0.216 0.000 1.086 124 F CA 0.981 58.768 58.000 -0.356 0.000 1.330 124 F CB -0.502 37.950 39.000 -0.913 0.000 1.047 124 F HN 0.251 nan 8.300 nan 0.000 0.495 125 E N -1.000 119.193 120.200 -0.013 0.000 2.140 125 E HA -0.051 4.304 4.350 0.010 0.000 0.191 125 E C 1.969 178.551 176.600 -0.030 0.000 0.973 125 E CA 1.344 57.762 56.400 0.030 0.000 0.829 125 E CB -0.141 29.603 29.700 0.073 0.000 0.781 125 E HN 0.243 nan 8.360 nan 0.000 0.466 126 T N 0.351 114.840 114.554 -0.109 0.000 2.852 126 T HA -0.008 4.348 4.350 0.010 0.000 0.256 126 T C 1.141 175.611 174.700 -0.384 0.000 1.038 126 T CA 0.846 62.759 62.100 -0.312 0.000 1.141 126 T CB -0.079 68.471 68.868 -0.529 0.000 0.869 126 T HN 0.042 nan 8.240 nan 0.000 0.439 127 F N 1.057 121.025 119.950 0.030 0.000 2.721 127 F HA 0.352 4.884 4.527 0.009 0.000 0.301 127 F C 0.769 176.491 175.800 -0.130 0.000 1.096 127 F CA -0.751 57.217 58.000 -0.053 0.000 1.308 127 F CB -0.825 38.092 39.000 -0.138 0.000 1.086 127 F HN 0.075 nan 8.300 nan 0.000 0.587 128 N N 0.013 118.742 118.700 0.048 0.000 2.740 128 N HA -0.157 4.589 4.740 0.010 0.000 0.248 128 N C -0.292 175.221 175.510 0.005 0.000 1.062 128 N CA 0.386 53.463 53.050 0.045 0.000 0.704 128 N CB -1.483 37.028 38.487 0.039 0.000 0.968 128 N HN 0.167 nan 8.380 nan 0.000 0.547 129 V N -2.013 117.852 119.914 -0.082 0.000 2.843 129 V HA 0.245 4.371 4.120 0.010 0.000 0.305 129 V C -0.706 175.390 176.094 0.003 0.000 1.065 129 V CA -0.734 61.473 62.300 -0.156 0.000 1.116 129 V CB 0.997 32.629 31.823 -0.317 0.000 0.968 129 V HN 0.003 nan 8.190 nan 0.000 0.487 130 P HA 0.223 nan 4.420 nan 0.000 0.225 130 P C 0.299 177.654 177.300 0.093 0.000 1.156 130 P CA 1.521 64.635 63.100 0.023 0.000 0.787 130 P CB 0.383 32.033 31.700 -0.085 0.000 0.802 131 A N -0.763 122.061 122.820 0.006 0.000 2.608 131 A HA 0.771 5.097 4.320 0.010 0.000 0.292 131 A C -1.096 176.487 177.584 -0.002 0.000 1.066 131 A CA -0.585 51.500 52.037 0.080 0.000 0.676 131 A CB 1.084 19.964 19.000 -0.199 0.000 1.277 131 A HN 0.089 nan 8.150 nan 0.000 0.413 132 M N -0.384 119.395 119.600 0.298 0.000 2.773 132 M HA 0.876 5.362 4.480 0.010 0.000 0.270 132 M C -1.368 175.303 176.300 0.618 0.000 1.238 132 M CA -0.511 54.995 55.300 0.344 0.000 0.832 132 M CB 1.465 33.970 32.600 -0.159 0.000 1.672 132 M HN 1.219 nan 8.290 nan 0.000 0.480 133 Y N -0.223 120.283 120.300 0.344 0.000 2.552 133 Y HA 0.789 5.349 4.550 0.017 0.000 0.337 133 Y C -2.166 173.800 175.900 0.110 0.000 1.094 133 Y CA -0.898 57.321 58.100 0.198 0.000 1.028 133 Y CB 2.103 40.638 38.460 0.126 0.000 1.321 133 Y HN 0.759 nan 8.280 nan 0.000 0.456 134 V N 4.458 124.136 119.914 -0.393 0.000 2.444 134 V HA 0.895 5.020 4.120 0.010 0.000 0.294 134 V C -0.485 175.510 176.094 -0.164 0.000 1.022 134 V CA -0.328 61.870 62.300 -0.171 0.000 0.850 134 V CB 1.016 32.751 31.823 -0.147 0.000 0.992 134 V HN 0.889 nan 8.190 nan 0.000 0.426 135 A N 5.093 127.958 122.820 0.076 0.000 2.380 135 A HA 0.901 5.227 4.320 0.010 0.000 0.315 135 A C -0.621 176.972 177.584 0.014 0.000 1.101 135 A CA -0.774 51.336 52.037 0.121 0.000 0.771 135 A CB 1.042 20.147 19.000 0.174 0.000 1.287 135 A HN 0.772 nan 8.150 nan 0.000 0.436 136 I N 1.859 122.418 120.570 -0.018 0.000 2.471 136 I HA 0.013 4.189 4.170 0.010 0.000 0.286 136 I C 1.417 177.470 176.117 -0.106 0.000 1.079 136 I CA 0.085 61.345 61.300 -0.066 0.000 1.398 136 I CB 1.005 38.959 38.000 -0.076 0.000 1.403 136 I HN 0.896 nan 8.210 nan 0.000 0.530 137 Q N 4.704 124.449 119.800 -0.092 0.000 2.045 137 Q HA -0.261 4.085 4.340 0.010 0.000 0.206 137 Q C 2.280 178.210 176.000 -0.117 0.000 0.991 137 Q CA 2.294 58.045 55.803 -0.086 0.000 0.851 137 Q CB -0.205 28.501 28.738 -0.055 0.000 0.911 137 Q HN 0.913 nan 8.270 nan 0.000 0.418 138 A N 0.095 122.839 122.820 -0.127 0.000 1.933 138 A HA -0.145 4.180 4.320 0.010 0.000 0.218 138 A C 2.325 179.796 177.584 -0.189 0.000 1.175 138 A CA 1.387 53.351 52.037 -0.122 0.000 0.628 138 A CB -0.649 18.291 19.000 -0.099 0.000 0.814 138 A HN 0.233 nan 8.150 nan 0.000 0.444 139 V N 0.126 119.884 119.914 -0.260 0.000 2.358 139 V HA -0.247 3.878 4.120 0.010 0.000 0.246 139 V C 2.544 178.183 176.094 -0.758 0.000 1.047 139 V CA 1.898 63.915 62.300 -0.472 0.000 1.035 139 V CB -0.745 30.818 31.823 -0.434 0.000 0.658 139 V HN 0.582 nan 8.190 nan 0.000 0.452 140 L N -0.392 120.524 121.223 -0.511 0.000 2.046 140 L HA -0.159 4.186 4.340 0.010 0.000 0.208 140 L C 2.631 179.373 176.870 -0.214 0.000 1.077 140 L CA 1.617 56.229 54.840 -0.380 0.000 0.747 140 L CB -0.690 41.249 42.059 -0.200 0.000 0.896 140 L HN 0.278 nan 8.230 nan 0.000 0.432 141 S N -0.016 115.591 115.700 -0.156 0.000 2.382 141 S HA -0.164 4.312 4.470 0.010 0.000 0.228 141 S C 1.857 176.424 174.600 -0.054 0.000 1.027 141 S CA 1.163 59.323 58.200 -0.066 0.000 0.991 141 S CB -0.244 62.929 63.200 -0.044 0.000 0.823 141 S HN 0.232 nan 8.310 nan 0.000 0.469 142 L N 0.723 121.879 121.223 -0.113 0.000 2.017 142 L HA -0.078 4.268 4.340 0.010 0.000 0.208 142 L C 1.931 178.844 176.870 0.071 0.000 1.073 142 L CA 1.766 56.580 54.840 -0.043 0.000 0.745 142 L CB -0.747 41.265 42.059 -0.078 0.000 0.894 142 L HN 0.252 nan 8.230 nan 0.000 0.432 143 Y N -0.001 120.257 120.300 -0.071 0.000 2.165 143 Y HA -0.179 4.376 4.550 0.009 0.000 0.286 143 Y C 2.635 178.496 175.900 -0.066 0.000 1.155 143 Y CA 0.651 58.698 58.100 -0.088 0.000 1.164 143 Y CB -1.694 36.689 38.460 -0.129 0.000 0.978 143 Y HN 0.311 nan 8.280 nan 0.000 0.513 144 A N -0.245 122.640 122.820 0.108 0.000 2.019 144 A HA -0.165 4.160 4.320 0.010 0.000 0.219 144 A C 2.375 179.992 177.584 0.054 0.000 1.164 144 A CA 1.864 53.939 52.037 0.064 0.000 0.644 144 A CB -0.905 18.128 19.000 0.056 0.000 0.805 144 A HN 0.469 nan 8.150 nan 0.000 0.449 145 S N -1.899 113.832 115.700 0.053 0.000 2.562 145 S HA 0.366 4.842 4.470 0.010 0.000 0.221 145 S C 1.312 175.934 174.600 0.038 0.000 0.975 145 S CA 1.061 59.286 58.200 0.043 0.000 0.918 145 S CB -0.326 62.898 63.200 0.039 0.000 0.772 145 S HN 1.941 nan 8.310 nan 0.000 0.531 146 G N 0.865 109.688 108.800 0.038 0.000 2.132 146 G HA2 -0.204 3.761 3.960 0.010 0.000 0.228 146 G HA3 -0.204 3.761 3.960 0.010 0.000 0.228 146 G C -0.087 174.821 174.900 0.014 0.000 1.000 146 G CA -0.161 44.949 45.100 0.017 0.000 0.693 146 G HN 0.647 nan 8.290 nan 0.000 0.515 147 R N -1.054 119.471 120.500 0.042 0.000 2.795 147 R HA 0.698 5.044 4.340 0.010 0.000 0.275 147 R C 1.057 177.404 176.300 0.078 0.000 0.981 147 R CA -0.202 55.921 56.100 0.038 0.000 0.917 147 R CB 1.359 31.684 30.300 0.043 0.000 1.202 147 R HN 0.254 nan 8.270 nan 0.000 0.469 148 T N -3.402 111.167 114.554 0.025 0.000 3.044 148 T HA 0.150 4.506 4.350 0.010 0.000 0.260 148 T C 0.376 175.080 174.700 0.007 0.000 1.019 148 T CA -0.013 62.113 62.100 0.043 0.000 0.921 148 T CB 0.498 69.325 68.868 -0.069 0.000 1.053 148 T HN 0.384 nan 8.240 nan 0.000 0.533 149 T N 1.300 115.852 114.554 -0.003 0.000 2.841 149 T HA 0.733 5.089 4.350 0.010 0.000 0.285 149 T C -0.109 174.626 174.700 0.059 0.000 0.991 149 T CA -0.276 61.835 62.100 0.018 0.000 0.966 149 T CB 1.597 70.448 68.868 -0.029 0.000 0.962 149 T HN 0.671 nan 8.240 nan 0.000 0.438 150 G N 1.624 110.470 108.800 0.077 0.000 2.315 150 G HA2 0.460 4.426 3.960 0.010 0.000 0.294 150 G HA3 0.460 4.426 3.960 0.010 0.000 0.294 150 G C -2.150 172.775 174.900 0.042 0.000 1.300 150 G CA -0.804 44.332 45.100 0.060 0.000 0.843 150 G HN 0.832 nan 8.290 nan 0.000 0.527 151 I N 0.627 121.211 120.570 0.024 0.000 2.418 151 I HA 0.655 4.831 4.170 0.010 0.000 0.287 151 I C -0.696 175.427 176.117 0.010 0.000 1.008 151 I CA -1.041 60.262 61.300 0.005 0.000 1.104 151 I CB 1.632 39.617 38.000 -0.025 0.000 1.264 151 I HN 0.329 nan 8.210 nan 0.000 0.438 152 V N 7.936 127.852 119.914 0.003 0.000 2.439 152 V HA 0.287 4.413 4.120 0.010 0.000 0.282 152 V C -0.198 175.904 176.094 0.014 0.000 1.039 152 V CA -0.622 61.681 62.300 0.004 0.000 0.913 152 V CB 1.529 33.341 31.823 -0.017 0.000 0.983 152 V HN 0.553 nan 8.190 nan 0.000 0.460 153 L N 4.761 125.996 121.223 0.021 0.000 2.262 153 L HA 0.590 4.936 4.340 0.010 0.000 0.288 153 L C -0.556 176.327 176.870 0.022 0.000 1.035 153 L CA 0.253 55.106 54.840 0.022 0.000 0.820 153 L CB 1.025 43.096 42.059 0.021 0.000 1.204 153 L HN 0.633 nan 8.230 nan 0.000 0.424 154 D N 2.889 123.309 120.400 0.034 0.000 2.381 154 D HA 0.424 5.070 4.640 0.010 0.000 0.235 154 D C -1.315 175.008 176.300 0.039 0.000 1.068 154 D CA 0.117 54.138 54.000 0.034 0.000 0.832 154 D CB 1.556 42.377 40.800 0.037 0.000 1.101 154 D HN 0.419 nan 8.370 nan 0.000 0.515 155 S N 2.369 118.079 115.700 0.016 0.000 2.707 155 S HA 0.750 5.226 4.470 0.010 0.000 0.303 155 S C 0.092 174.692 174.600 0.000 0.000 1.132 155 S CA -0.454 57.749 58.200 0.005 0.000 1.046 155 S CB 0.815 64.013 63.200 -0.004 0.000 1.004 155 S HN 0.504 nan 8.310 nan 0.000 0.483 156 G N 2.516 111.316 108.800 0.000 0.000 3.194 156 G HA2 0.284 4.250 3.960 0.010 0.000 0.160 156 G HA3 0.284 4.250 3.960 0.010 0.000 0.160 156 G C 0.117 175.008 174.900 -0.014 0.000 1.267 156 G CA -0.139 44.956 45.100 -0.009 0.000 0.962 156 G HN 0.612 nan 8.290 nan 0.000 0.612 157 D N -1.616 118.774 120.400 -0.017 0.000 2.301 157 D HA 0.149 4.795 4.640 0.010 0.000 0.206 157 D C 2.081 178.366 176.300 -0.025 0.000 0.979 157 D CA 1.409 55.397 54.000 -0.020 0.000 0.874 157 D CB 0.123 40.911 40.800 -0.021 0.000 0.968 157 D HN 0.368 nan 8.370 nan 0.000 0.510 158 G N -0.686 108.100 108.800 -0.024 0.000 2.759 158 G HA2 0.325 4.291 3.960 0.010 0.000 0.208 158 G HA3 0.325 4.291 3.960 0.010 0.000 0.208 158 G C -0.142 174.735 174.900 -0.038 0.000 1.076 158 G CA 0.146 45.227 45.100 -0.033 0.000 0.789 158 G HN 0.187 nan 8.290 nan 0.000 0.546 159 V N 0.037 119.934 119.914 -0.028 0.000 3.120 159 V HA 0.707 4.833 4.120 0.010 0.000 0.303 159 V C -1.451 174.607 176.094 -0.060 0.000 1.238 159 V CA -0.412 61.851 62.300 -0.062 0.000 1.008 159 V CB 2.401 34.203 31.823 -0.035 0.000 1.064 159 V HN 0.042 nan 8.190 nan 0.000 0.434 160 T N 3.653 118.115 114.554 -0.153 0.000 2.841 160 T HA 0.714 5.070 4.350 0.010 0.000 0.283 160 T C -1.371 173.176 174.700 -0.255 0.000 1.000 160 T CA -0.226 61.804 62.100 -0.117 0.000 0.977 160 T CB 1.056 69.859 68.868 -0.108 0.000 0.979 160 T HN 0.796 nan 8.240 nan 0.000 0.446 161 H N 1.211 120.258 119.070 -0.037 0.000 2.747 161 H HA 0.490 5.052 4.556 0.010 0.000 0.371 161 H C -0.228 175.079 175.328 -0.035 0.000 1.161 161 H CA -0.798 55.228 56.048 -0.035 0.000 1.167 161 H CB 1.294 31.038 29.762 -0.030 0.000 1.732 161 H HN 0.341 nan 8.280 nan 0.000 0.544 162 N N 1.427 120.181 118.700 0.090 0.000 2.424 162 N HA 0.297 5.043 4.740 0.010 0.000 0.271 162 N C -1.299 174.239 175.510 0.048 0.000 0.985 162 N CA -0.304 52.773 53.050 0.045 0.000 0.921 162 N CB 2.152 40.643 38.487 0.006 0.000 1.149 162 N HN 0.174 nan 8.380 nan 0.000 0.492 163 V N 4.451 124.380 119.914 0.024 0.000 2.357 163 V HA 0.333 4.459 4.120 0.010 0.000 0.281 163 V C -2.323 173.772 176.094 0.000 0.000 1.015 163 V CA -1.714 60.589 62.300 0.005 0.000 0.827 163 V CB 1.680 33.488 31.823 -0.025 0.000 1.018 163 V HN 0.478 nan 8.190 nan 0.000 0.432 164 P HA 0.537 nan 4.420 nan 0.000 0.279 164 P C -0.756 176.574 177.300 0.049 0.000 1.239 164 P CA -0.090 63.020 63.100 0.017 0.000 0.789 164 P CB 0.972 32.672 31.700 0.001 0.000 0.933 165 I N 2.945 123.562 120.570 0.078 0.000 2.607 165 I HA 0.371 4.547 4.170 0.010 0.000 0.290 165 I C -1.229 175.004 176.117 0.193 0.000 1.129 165 I CA -0.782 60.582 61.300 0.106 0.000 1.042 165 I CB 2.118 40.137 38.000 0.032 0.000 1.242 165 I HN 0.265 nan 8.210 nan 0.000 0.421 166 Y N 5.284 125.633 120.300 0.082 0.000 2.354 166 Y HA 0.317 4.872 4.550 0.009 0.000 0.330 166 Y C 0.209 176.192 175.900 0.139 0.000 1.011 166 Y CA -0.666 57.487 58.100 0.090 0.000 1.099 166 Y CB 1.198 39.705 38.460 0.078 0.000 1.179 166 Y HN 0.640 nan 8.280 nan 0.000 0.442 167 E N 4.258 124.223 120.200 -0.391 0.000 2.403 167 E HA -0.269 4.087 4.350 0.010 0.000 0.241 167 E C 0.986 177.573 176.600 -0.021 0.000 1.201 167 E CA 1.486 57.739 56.400 -0.245 0.000 0.721 167 E CB -1.407 28.110 29.700 -0.306 0.000 1.245 167 E HN 1.276 nan 8.360 nan 0.000 0.392 168 G N -1.313 107.447 108.800 -0.066 0.000 2.201 168 G HA2 -0.293 3.672 3.960 0.010 0.000 0.212 168 G HA3 -0.293 3.672 3.960 0.010 0.000 0.212 168 G C -0.238 174.388 174.900 -0.456 0.000 0.994 168 G CA 0.080 45.040 45.100 -0.233 0.000 0.644 168 G HN 0.206 nan 8.290 nan 0.000 0.508 169 Y N 1.003 121.374 120.300 0.118 0.000 2.376 169 Y HA 0.730 5.284 4.550 0.008 0.000 0.340 169 Y C 0.665 176.614 175.900 0.083 0.000 0.965 169 Y CA -0.563 57.598 58.100 0.102 0.000 1.078 169 Y CB 1.819 40.340 38.460 0.101 0.000 1.193 169 Y HN 0.455 nan 8.280 nan 0.000 0.452 170 A N 2.711 125.629 122.820 0.163 0.000 2.466 170 A HA 0.367 4.693 4.320 0.010 0.000 0.238 170 A C -0.723 176.938 177.584 0.129 0.000 1.074 170 A CA -0.104 51.993 52.037 0.100 0.000 0.774 170 A CB 0.098 19.120 19.000 0.038 0.000 1.015 170 A HN 0.590 nan 8.150 nan 0.000 0.498 171 L N 4.158 125.440 121.223 0.098 0.000 2.360 171 L HA 0.317 4.662 4.340 0.010 0.000 0.265 171 L C -1.373 175.538 176.870 0.069 0.000 1.066 171 L CA -1.699 53.203 54.840 0.102 0.000 0.929 171 L CB 0.720 42.832 42.059 0.088 0.000 1.306 171 L HN 0.504 nan 8.230 nan 0.000 0.434 172 P HA -0.170 nan 4.420 nan 0.000 0.218 172 P C 1.155 178.389 177.300 -0.111 0.000 1.148 172 P CA 1.393 64.451 63.100 -0.069 0.000 0.822 172 P CB 0.152 31.765 31.700 -0.145 0.000 0.784 173 H N -0.671 118.407 119.070 0.012 0.000 2.546 173 H HA 0.211 4.774 4.556 0.011 0.000 0.277 173 H C 1.454 176.779 175.328 -0.006 0.000 1.004 173 H CA 1.117 57.166 56.048 0.003 0.000 1.231 173 H CB 0.051 29.811 29.762 -0.003 0.000 1.382 173 H HN 0.176 nan 8.280 nan 0.000 0.580 174 A N 0.668 123.540 122.820 0.087 0.000 2.390 174 A HA 0.215 4.540 4.320 0.010 0.000 0.232 174 A C 0.921 178.514 177.584 0.015 0.000 1.233 174 A CA -0.358 51.700 52.037 0.034 0.000 0.907 174 A CB 0.125 19.132 19.000 0.012 0.000 0.967 174 A HN 0.079 nan 8.150 nan 0.000 0.512 175 I N 1.831 122.414 120.570 0.022 0.000 2.588 175 I HA 0.112 4.288 4.170 0.010 0.000 0.283 175 I C -0.104 176.037 176.117 0.041 0.000 1.119 175 I CA 0.409 61.730 61.300 0.035 0.000 1.419 175 I CB 0.769 38.793 38.000 0.039 0.000 1.394 175 I HN 0.211 nan 8.210 nan 0.000 0.562 176 M N 6.703 126.331 119.600 0.046 0.000 2.393 176 M HA 0.449 4.935 4.480 0.010 0.000 0.316 176 M C -0.508 175.786 176.300 -0.010 0.000 1.087 176 M CA -0.503 54.802 55.300 0.009 0.000 0.937 176 M CB 1.832 34.419 32.600 -0.022 0.000 1.668 176 M HN 0.532 nan 8.290 nan 0.000 0.438 177 R N 2.697 123.145 120.500 -0.088 0.000 2.494 177 R HA 0.738 5.083 4.340 0.010 0.000 0.305 177 R C -1.979 174.181 176.300 -0.233 0.000 0.959 177 R CA -0.696 55.222 56.100 -0.303 0.000 0.864 177 R CB 1.532 31.691 30.300 -0.234 0.000 1.159 177 R HN 0.617 nan 8.270 nan 0.000 0.446 178 L N 3.994 125.051 121.223 -0.277 0.000 2.376 178 L HA 0.410 4.756 4.340 0.010 0.000 0.275 178 L C -1.173 175.590 176.870 -0.179 0.000 0.987 178 L CA -0.263 54.467 54.840 -0.183 0.000 0.828 178 L CB 1.929 43.895 42.059 -0.154 0.000 1.249 178 L HN 0.645 nan 8.230 nan 0.000 0.409 179 D N 6.035 126.354 120.400 -0.135 0.000 2.994 179 D HA 0.238 4.884 4.640 0.010 0.000 0.240 179 D C -0.629 175.615 176.300 -0.094 0.000 1.195 179 D CA 0.669 54.603 54.000 -0.110 0.000 0.957 179 D CB -0.059 40.690 40.800 -0.085 0.000 1.105 179 D HN 0.422 nan 8.370 nan 0.000 0.477 180 L N 0.287 121.449 121.223 -0.100 0.000 2.438 180 L HA 0.689 5.035 4.340 0.010 0.000 0.270 180 L C -1.020 175.802 176.870 -0.079 0.000 0.972 180 L CA -0.313 54.474 54.840 -0.088 0.000 0.831 180 L CB 1.511 43.511 42.059 -0.098 0.000 1.273 180 L HN 0.140 nan 8.230 nan 0.000 0.405 181 A N 2.692 125.478 122.820 -0.058 0.000 2.791 181 A HA 0.605 4.931 4.320 0.010 0.000 0.309 181 A C 0.711 178.289 177.584 -0.011 0.000 1.200 181 A CA 0.122 52.138 52.037 -0.035 0.000 0.635 181 A CB 0.049 19.028 19.000 -0.035 0.000 1.393 181 A HN 0.751 nan 8.150 nan 0.000 0.557 182 G N 0.056 108.859 108.800 0.005 0.000 2.442 182 G HA2 -0.208 3.758 3.960 0.010 0.000 0.219 182 G HA3 -0.208 3.758 3.960 0.010 0.000 0.219 182 G C 1.413 176.318 174.900 0.009 0.000 1.141 182 G CA 1.471 46.586 45.100 0.025 0.000 0.763 182 G HN 0.975 nan 8.290 nan 0.000 0.554 183 R N 0.376 120.868 120.500 -0.014 0.000 2.115 183 R HA -0.008 4.338 4.340 0.010 0.000 0.230 183 R C 1.544 177.834 176.300 -0.017 0.000 1.111 183 R CA 1.641 57.726 56.100 -0.025 0.000 0.976 183 R CB -0.566 29.705 30.300 -0.049 0.000 0.870 183 R HN 0.204 nan 8.270 nan 0.000 0.445 184 D N 1.403 121.792 120.400 -0.018 0.000 2.178 184 D HA -0.077 4.568 4.640 0.010 0.000 0.202 184 D C 2.169 178.483 176.300 0.023 0.000 0.974 184 D CA 1.042 55.035 54.000 -0.012 0.000 0.841 184 D CB 0.021 40.797 40.800 -0.039 0.000 0.953 184 D HN 0.299 nan 8.370 nan 0.000 0.478 185 L N 0.811 122.051 121.223 0.028 0.000 2.072 185 L HA -0.107 4.239 4.340 0.010 0.000 0.205 185 L C 2.614 179.522 176.870 0.062 0.000 1.079 185 L CA 1.008 55.886 54.840 0.063 0.000 0.752 185 L CB -0.867 41.234 42.059 0.070 0.000 0.906 185 L HN -0.015 nan 8.230 nan 0.000 0.436 186 T N -0.720 113.850 114.554 0.028 0.000 2.684 186 T HA -0.275 4.081 4.350 0.010 0.000 0.267 186 T C 1.501 176.194 174.700 -0.012 0.000 1.036 186 T CA 2.085 64.179 62.100 -0.011 0.000 1.148 186 T CB -0.316 68.540 68.868 -0.021 0.000 0.863 186 T HN 0.382 nan 8.240 nan 0.000 0.436 187 D N -0.505 119.905 120.400 0.016 0.000 2.117 187 D HA -0.140 4.506 4.640 0.010 0.000 0.197 187 D C 1.850 178.191 176.300 0.068 0.000 0.987 187 D CA 0.730 54.747 54.000 0.029 0.000 0.829 187 D CB -0.179 40.638 40.800 0.028 0.000 0.961 187 D HN 0.396 nan 8.370 nan 0.000 0.460 188 Y N 0.334 120.606 120.300 -0.048 0.000 2.224 188 Y HA -0.080 4.475 4.550 0.010 0.000 0.289 188 Y C 1.822 177.679 175.900 -0.071 0.000 1.146 188 Y CA 0.961 59.030 58.100 -0.051 0.000 1.182 188 Y CB -0.515 37.907 38.460 -0.063 0.000 0.983 188 Y HN 0.113 nan 8.280 nan 0.000 0.524 189 L N -0.131 121.009 121.223 -0.140 0.000 2.093 189 L HA -0.180 4.166 4.340 0.010 0.000 0.208 189 L C 2.183 178.913 176.870 -0.232 0.000 1.085 189 L CA 1.708 56.395 54.840 -0.255 0.000 0.755 189 L CB -0.672 41.271 42.059 -0.194 0.000 0.904 189 L HN 0.279 nan 8.230 nan 0.000 0.435 190 M N -0.624 118.888 119.600 -0.147 0.000 2.080 190 M HA -0.273 4.213 4.480 0.010 0.000 0.260 190 M C 2.330 178.627 176.300 -0.005 0.000 1.068 190 M CA 2.147 57.410 55.300 -0.063 0.000 1.109 190 M CB -0.474 32.130 32.600 0.007 0.000 1.342 190 M HN 0.228 nan 8.290 nan 0.000 0.405 191 K N 1.401 121.771 120.400 -0.049 0.000 2.026 191 K HA -0.183 4.143 4.320 0.010 0.000 0.208 191 K C 1.783 178.329 176.600 -0.089 0.000 1.048 191 K CA 1.808 58.072 56.287 -0.038 0.000 0.929 191 K CB -0.355 32.141 32.500 -0.006 0.000 0.713 191 K HN 0.538 nan 8.250 nan 0.000 0.439 192 I N -1.443 118.982 120.570 -0.242 0.000 2.546 192 I HA -0.139 4.036 4.170 0.010 0.000 0.255 192 I C 1.869 177.922 176.117 -0.106 0.000 1.163 192 I CA 0.884 62.039 61.300 -0.242 0.000 1.457 192 I CB -0.229 37.490 38.000 -0.468 0.000 1.092 192 I HN 0.061 nan 8.210 nan 0.000 0.434 193 L N 1.014 122.211 121.223 -0.043 0.000 2.109 193 L HA -0.093 4.253 4.340 0.010 0.000 0.207 193 L C 2.648 179.668 176.870 0.250 0.000 1.086 193 L CA 1.513 56.443 54.840 0.149 0.000 0.760 193 L CB -0.725 41.420 42.059 0.144 0.000 0.910 193 L HN 0.267 nan 8.230 nan 0.000 0.437 194 T N -0.893 113.776 114.554 0.192 0.000 2.867 194 T HA -0.169 4.187 4.350 0.010 0.000 0.268 194 T C 1.692 176.416 174.700 0.040 0.000 1.057 194 T CA 1.113 63.296 62.100 0.138 0.000 1.136 194 T CB -0.091 68.844 68.868 0.111 0.000 0.874 194 T HN 0.359 nan 8.240 nan 0.000 0.466 195 E N 0.604 120.810 120.200 0.009 0.000 2.150 195 E HA -0.045 4.310 4.350 0.010 0.000 0.193 195 E C 2.384 178.954 176.600 -0.049 0.000 0.985 195 E CA 0.472 56.859 56.400 -0.021 0.000 0.814 195 E CB -0.037 29.646 29.700 -0.028 0.000 0.752 195 E HN 0.211 nan 8.360 nan 0.000 0.466 196 R N -0.492 119.972 120.500 -0.059 0.000 2.237 196 R HA -0.094 4.252 4.340 0.010 0.000 0.219 196 R C 0.915 177.061 176.300 -0.257 0.000 1.080 196 R CA 1.140 57.162 56.100 -0.131 0.000 0.995 196 R CB 0.224 30.461 30.300 -0.105 0.000 0.875 196 R HN 0.342 nan 8.270 nan 0.000 0.462 197 G N -1.670 106.993 108.800 -0.228 0.000 2.227 197 G HA2 -0.206 3.759 3.960 0.010 0.000 0.168 197 G HA3 -0.206 3.759 3.960 0.010 0.000 0.168 197 G C -0.087 174.662 174.900 -0.251 0.000 1.006 197 G CA -0.351 44.596 45.100 -0.255 0.000 0.684 197 G HN 0.284 nan 8.290 nan 0.000 0.489 198 Y N 0.623 120.926 120.300 0.004 0.000 2.286 198 Y HA 0.658 5.214 4.550 0.010 0.000 0.347 198 Y C 1.114 176.932 175.900 -0.136 0.000 1.351 198 Y CA 0.084 58.145 58.100 -0.065 0.000 1.640 198 Y CB 1.242 39.739 38.460 0.061 0.000 1.560 198 Y HN 0.103 nan 8.280 nan 0.000 0.574 199 S N 0.892 116.483 115.700 -0.181 0.000 2.746 199 S HA 0.469 4.945 4.470 0.010 0.000 0.273 199 S C -1.766 172.572 174.600 -0.437 0.000 1.172 199 S CA -0.554 57.527 58.200 -0.199 0.000 1.116 199 S CB -0.547 62.565 63.200 -0.148 0.000 1.057 199 S HN 0.428 nan 8.310 nan 0.000 0.483 200 F N 4.299 124.269 119.950 0.033 0.000 2.434 200 F HA 0.380 4.913 4.527 0.010 0.000 0.367 200 F C 0.921 176.722 175.800 0.001 0.000 1.093 200 F CA -0.589 57.415 58.000 0.007 0.000 1.085 200 F CB 1.630 40.623 39.000 -0.012 0.000 1.322 200 F HN 0.400 nan 8.300 nan 0.000 0.452 201 V N -1.924 118.060 119.914 0.116 0.000 3.305 201 V HA 0.175 4.301 4.120 0.010 0.000 0.247 201 V C 0.764 176.891 176.094 0.057 0.000 1.426 201 V CA 0.451 62.794 62.300 0.071 0.000 1.162 201 V CB 0.151 31.994 31.823 0.033 0.000 0.961 201 V HN 0.502 nan 8.190 nan 0.000 0.449 202 T N -0.116 114.470 114.554 0.054 0.000 2.788 202 T HA 0.294 4.650 4.350 0.010 0.000 0.280 202 T C 1.436 176.167 174.700 0.052 0.000 0.984 202 T CA 0.761 62.886 62.100 0.042 0.000 0.972 202 T CB 1.090 69.976 68.868 0.030 0.000 1.039 202 T HN 0.641 nan 8.240 nan 0.000 0.530 203 T N -1.388 113.191 114.554 0.042 0.000 2.821 203 T HA -0.001 4.355 4.350 0.010 0.000 0.267 203 T C 2.322 177.052 174.700 0.049 0.000 1.046 203 T CA 0.823 62.949 62.100 0.044 0.000 1.139 203 T CB -0.958 67.936 68.868 0.043 0.000 0.871 203 T HN 0.815 nan 8.240 nan 0.000 0.454 204 A N 1.889 124.737 122.820 0.048 0.000 1.933 204 A HA -0.075 4.250 4.320 0.010 0.000 0.218 204 A C 2.278 179.911 177.584 0.081 0.000 1.175 204 A CA 1.610 53.679 52.037 0.054 0.000 0.628 204 A CB -0.683 18.344 19.000 0.044 0.000 0.814 204 A HN 0.655 nan 8.150 nan 0.000 0.444 205 E N -0.976 119.287 120.200 0.105 0.000 2.152 205 E HA -0.141 4.215 4.350 0.010 0.000 0.192 205 E C 2.221 178.908 176.600 0.146 0.000 0.983 205 E CA 0.827 57.344 56.400 0.195 0.000 0.818 205 E CB -0.103 29.738 29.700 0.236 0.000 0.758 205 E HN 0.622 nan 8.360 nan 0.000 0.467 206 R N 1.039 121.588 120.500 0.082 0.000 2.081 206 R HA -0.173 4.173 4.340 0.010 0.000 0.235 206 R C 2.369 178.674 176.300 0.008 0.000 1.131 206 R CA 1.644 57.763 56.100 0.030 0.000 0.960 206 R CB -0.074 30.241 30.300 0.025 0.000 0.856 206 R HN -0.019 nan 8.270 nan 0.000 0.436 207 E N 0.522 120.740 120.200 0.029 0.000 2.077 207 E HA -0.147 4.208 4.350 0.010 0.000 0.193 207 E C 1.904 178.511 176.600 0.012 0.000 0.989 207 E CA 1.524 57.938 56.400 0.024 0.000 0.800 207 E CB -0.355 29.369 29.700 0.040 0.000 0.746 207 E HN 0.564 nan 8.360 nan 0.000 0.452 208 I N 0.030 120.620 120.570 0.034 0.000 2.179 208 I HA -0.214 3.961 4.170 0.010 0.000 0.242 208 I C 2.601 178.629 176.117 -0.149 0.000 1.088 208 I CA 1.353 62.669 61.300 0.026 0.000 1.357 208 I CB -0.310 37.772 38.000 0.137 0.000 1.051 208 I HN 0.193 nan 8.210 nan 0.000 0.409 209 V N 0.699 120.486 119.914 -0.213 0.000 2.515 209 V HA -0.251 3.875 4.120 0.010 0.000 0.250 209 V C 2.599 178.549 176.094 -0.240 0.000 1.058 209 V CA 1.685 63.763 62.300 -0.370 0.000 1.064 209 V CB -0.809 30.769 31.823 -0.409 0.000 0.675 209 V HN 0.400 nan 8.190 nan 0.000 0.461 210 R N 0.184 120.605 120.500 -0.133 0.000 2.091 210 R HA -0.239 4.107 4.340 0.010 0.000 0.238 210 R C 2.097 178.341 176.300 -0.093 0.000 1.136 210 R CA 2.243 58.291 56.100 -0.086 0.000 0.959 210 R CB -0.359 29.916 30.300 -0.042 0.000 0.856 210 R HN 0.590 nan 8.270 nan 0.000 0.437 211 D N -0.044 120.301 120.400 -0.090 0.000 2.117 211 D HA -0.120 4.526 4.640 0.010 0.000 0.198 211 D C 1.860 178.071 176.300 -0.148 0.000 0.982 211 D CA 1.237 55.204 54.000 -0.056 0.000 0.828 211 D CB 0.030 40.862 40.800 0.052 0.000 0.967 211 D HN 0.278 nan 8.370 nan 0.000 0.464 212 I N 0.341 120.676 120.570 -0.391 0.000 2.127 212 I HA -0.268 3.908 4.170 0.010 0.000 0.241 212 I C 2.513 178.490 176.117 -0.233 0.000 1.075 212 I CA 1.126 62.101 61.300 -0.541 0.000 1.334 212 I CB -0.367 37.181 38.000 -0.753 0.000 1.040 212 I HN 0.047 nan 8.210 nan 0.000 0.405 213 K N 1.249 121.545 120.400 -0.173 0.000 2.059 213 K HA -0.261 4.065 4.320 0.010 0.000 0.212 213 K C 1.907 178.507 176.600 0.001 0.000 1.050 213 K CA 2.068 58.329 56.287 -0.042 0.000 0.927 213 K CB -0.098 32.392 32.500 -0.016 0.000 0.714 213 K HN 0.388 nan 8.250 nan 0.000 0.447 214 E N -0.283 119.886 120.200 -0.051 0.000 2.274 214 E HA -0.107 4.249 4.350 0.010 0.000 0.194 214 E C 1.788 178.369 176.600 -0.033 0.000 0.996 214 E CA 0.813 57.169 56.400 -0.074 0.000 0.840 214 E CB 0.238 29.894 29.700 -0.073 0.000 0.772 214 E HN 0.321 nan 8.360 nan 0.000 0.491 215 K N -0.136 120.266 120.400 0.002 0.000 2.276 215 K HA 0.136 4.462 4.320 0.010 0.000 0.198 215 K C 1.640 178.282 176.600 0.070 0.000 1.052 215 K CA 0.477 56.792 56.287 0.045 0.000 0.984 215 K CB 0.573 33.133 32.500 0.100 0.000 0.836 215 K HN 0.062 nan 8.250 nan 0.000 0.490 216 L N -0.151 121.115 121.223 0.072 0.000 2.878 216 L HA 0.206 4.552 4.340 0.010 0.000 0.253 216 L C 0.396 177.387 176.870 0.202 0.000 1.135 216 L CA -0.392 54.518 54.840 0.117 0.000 0.943 216 L CB 0.911 43.013 42.059 0.072 0.000 1.307 216 L HN 0.040 nan 8.230 nan 0.000 0.545 217 C N 0.726 120.150 119.300 0.207 0.000 2.595 217 C HA 0.449 4.915 4.460 0.010 0.000 0.384 217 C C -0.020 175.252 174.990 0.470 0.000 1.289 217 C CA -0.329 58.855 59.018 0.278 0.000 2.372 217 C CB -0.053 27.855 27.740 0.280 0.000 2.593 217 C HN 0.410 nan 8.230 nan 0.000 0.639 218 Y N -1.718 118.727 120.300 0.242 0.000 2.677 218 Y HA 0.660 5.215 4.550 0.010 0.000 0.334 218 Y C -1.353 174.640 175.900 0.156 0.000 1.196 218 Y CA -1.308 56.933 58.100 0.234 0.000 1.059 218 Y CB 0.387 38.949 38.460 0.169 0.000 1.315 218 Y HN 0.281 nan 8.280 nan 0.000 0.455 219 V N 2.829 122.886 119.914 0.238 0.000 2.383 219 V HA 0.733 4.859 4.120 0.010 0.000 0.275 219 V C 0.434 176.603 176.094 0.125 0.000 1.036 219 V CA -0.264 62.089 62.300 0.088 0.000 0.889 219 V CB 0.734 32.644 31.823 0.145 0.000 0.985 219 V HN 1.024 nan 8.190 nan 0.000 0.459 220 A N 4.138 126.942 122.820 -0.027 0.000 2.388 220 A HA 0.448 4.774 4.320 0.010 0.000 0.257 220 A C 0.875 178.410 177.584 -0.082 0.000 1.095 220 A CA -0.276 51.721 52.037 -0.067 0.000 0.791 220 A CB 0.397 19.183 19.000 -0.357 0.000 1.029 220 A HN 0.848 nan 8.150 nan 0.000 0.489 221 L N 0.835 122.017 121.223 -0.068 0.000 2.109 221 L HA 0.058 4.404 4.340 0.010 0.000 0.207 221 L C 0.445 177.247 176.870 -0.114 0.000 1.086 221 L CA 1.944 56.727 54.840 -0.094 0.000 0.760 221 L CB -0.062 41.959 42.059 -0.063 0.000 0.910 221 L HN 0.762 nan 8.230 nan 0.000 0.437 222 D N -1.707 118.632 120.400 -0.103 0.000 2.542 222 D HA 0.014 4.660 4.640 0.010 0.000 0.252 222 D C 0.586 176.844 176.300 -0.070 0.000 1.222 222 D CA -0.449 53.508 54.000 -0.072 0.000 0.895 222 D CB 1.039 41.795 40.800 -0.073 0.000 1.207 222 D HN 0.051 nan 8.370 nan 0.000 0.558 223 F N 4.030 123.899 119.950 -0.135 0.000 2.102 223 F HA -0.112 4.421 4.527 0.010 0.000 0.298 223 F C 2.084 177.860 175.800 -0.040 0.000 1.105 223 F CA 1.886 59.834 58.000 -0.087 0.000 1.239 223 F CB 0.108 39.125 39.000 0.028 0.000 0.991 223 F HN 0.523 nan 8.300 nan 0.000 0.474 224 E N 0.014 120.184 120.200 -0.050 0.000 2.058 224 E HA -0.285 4.071 4.350 0.010 0.000 0.194 224 E C 1.954 178.448 176.600 -0.176 0.000 0.997 224 E CA 1.802 58.124 56.400 -0.129 0.000 0.801 224 E CB -0.271 29.432 29.700 0.006 0.000 0.746 224 E HN 0.412 nan 8.360 nan 0.000 0.450 225 N N 0.345 118.959 118.700 -0.144 0.000 2.166 225 N HA -0.166 4.580 4.740 0.010 0.000 0.186 225 N C 1.572 176.964 175.510 -0.196 0.000 1.019 225 N CA 1.347 54.315 53.050 -0.137 0.000 0.856 225 N CB -0.147 38.275 38.487 -0.108 0.000 0.993 225 N HN 0.186 nan 8.380 nan 0.000 0.426 226 E N -0.303 119.693 120.200 -0.341 0.000 2.106 226 E HA -0.010 4.346 4.350 0.010 0.000 0.192 226 E C 1.680 178.115 176.600 -0.276 0.000 0.984 226 E CA 0.835 56.928 56.400 -0.513 0.000 0.806 226 E CB 0.016 29.007 29.700 -1.183 0.000 0.750 226 E HN 0.198 nan 8.360 nan 0.000 0.458 227 M N -0.199 119.254 119.600 -0.245 0.000 2.117 227 M HA -0.086 4.400 4.480 0.010 0.000 0.262 227 M C 2.293 178.571 176.300 -0.036 0.000 1.065 227 M CA 1.548 56.815 55.300 -0.055 0.000 1.114 227 M CB -1.081 31.356 32.600 -0.271 0.000 1.361 227 M HN 0.226 nan 8.290 nan 0.000 0.408 228 A N -0.245 122.529 122.820 -0.077 0.000 1.902 228 A HA -0.129 4.197 4.320 0.010 0.000 0.217 228 A C 2.314 179.885 177.584 -0.023 0.000 1.181 228 A CA 2.177 54.188 52.037 -0.043 0.000 0.623 228 A CB -1.075 17.896 19.000 -0.048 0.000 0.818 228 A HN 0.470 nan 8.150 nan 0.000 0.443 229 T N 0.342 114.877 114.554 -0.030 0.000 2.708 229 T HA -0.047 4.309 4.350 0.010 0.000 0.266 229 T C 2.199 176.919 174.700 0.032 0.000 1.037 229 T CA 1.641 63.737 62.100 -0.006 0.000 1.146 229 T CB -0.437 68.418 68.868 -0.021 0.000 0.865 229 T HN 0.594 nan 8.240 nan 0.000 0.435 230 A N 1.168 124.032 122.820 0.073 0.000 1.972 230 A HA 0.217 4.543 4.320 0.010 0.000 0.219 230 A C 2.555 180.167 177.584 0.048 0.000 1.169 230 A CA 1.663 53.759 52.037 0.098 0.000 0.635 230 A CB -0.849 18.253 19.000 0.170 0.000 0.810 230 A HN 0.506 nan 8.150 nan 0.000 0.446 231 A N -0.061 122.776 122.820 0.028 0.000 1.968 231 A HA 0.032 4.357 4.320 0.010 0.000 0.217 231 A C 2.226 179.816 177.584 0.010 0.000 1.169 231 A CA 1.930 53.974 52.037 0.013 0.000 0.638 231 A CB -0.465 18.537 19.000 0.004 0.000 0.812 231 A HN 0.974 nan 8.150 nan 0.000 0.446 232 S N -1.487 114.219 115.700 0.010 0.000 2.559 232 S HA 0.376 4.851 4.470 0.010 0.000 0.226 232 S C 0.410 175.016 174.600 0.010 0.000 1.000 232 S CA 0.508 58.712 58.200 0.007 0.000 0.948 232 S CB -0.348 62.853 63.200 0.001 0.000 0.870 232 S HN 1.142 nan 8.310 nan 0.000 0.497 233 S N -0.392 115.318 115.700 0.017 0.000 2.611 233 S HA 0.587 5.063 4.470 0.010 0.000 0.268 233 S C -0.343 174.275 174.600 0.030 0.000 1.156 233 S CA -0.502 57.710 58.200 0.020 0.000 0.817 233 S CB 1.026 64.236 63.200 0.017 0.000 1.122 233 S HN -0.028 nan 8.310 nan 0.000 0.466 234 S N 0.909 116.628 115.700 0.030 0.000 2.582 234 S HA 0.225 4.701 4.470 0.010 0.000 0.234 234 S C 1.223 175.850 174.600 0.044 0.000 0.961 234 S CA -0.100 58.124 58.200 0.040 0.000 0.953 234 S CB -0.212 63.009 63.200 0.035 0.000 0.800 234 S HN 0.628 nan 8.310 nan 0.000 0.471 235 S N 2.049 117.772 115.700 0.040 0.000 2.399 235 S HA 0.045 4.520 4.470 0.010 0.000 0.231 235 S C 1.382 176.012 174.600 0.049 0.000 1.022 235 S CA 0.921 59.142 58.200 0.034 0.000 0.983 235 S CB -0.192 63.020 63.200 0.021 0.000 0.803 235 S HN 0.507 nan 8.310 nan 0.000 0.480 236 L N 0.798 122.072 121.223 0.085 0.000 2.592 236 L HA 0.223 4.569 4.340 0.010 0.000 0.227 236 L C 0.397 177.352 176.870 0.141 0.000 1.127 236 L CA 0.140 55.062 54.840 0.135 0.000 0.884 236 L CB -0.127 42.074 42.059 0.237 0.000 1.065 236 L HN 0.201 nan 8.230 nan 0.000 0.457 237 E N 0.678 120.938 120.200 0.099 0.000 2.331 237 E HA 0.222 4.578 4.350 0.010 0.000 0.272 237 E C -0.485 176.165 176.600 0.084 0.000 1.036 237 E CA -0.083 56.372 56.400 0.092 0.000 0.864 237 E CB 1.259 31.004 29.700 0.075 0.000 1.035 237 E HN -0.115 nan 8.360 nan 0.000 0.408 238 K N 1.076 121.530 120.400 0.090 0.000 2.435 238 K HA 0.494 4.820 4.320 0.010 0.000 0.251 238 K C -0.664 175.991 176.600 0.093 0.000 0.954 238 K CA -0.836 55.503 56.287 0.086 0.000 0.820 238 K CB 2.302 34.860 32.500 0.097 0.000 1.292 238 K HN 0.446 nan 8.250 nan 0.000 0.436 239 S N 0.588 116.342 115.700 0.090 0.000 2.608 239 S HA 0.677 5.152 4.470 0.010 0.000 0.291 239 S C -1.367 173.320 174.600 0.146 0.000 1.146 239 S CA -0.672 57.587 58.200 0.098 0.000 1.043 239 S CB 0.604 63.841 63.200 0.061 0.000 1.037 239 S HN 0.617 nan 8.310 nan 0.000 0.520 240 Y N 1.345 121.639 120.300 -0.011 0.000 2.401 240 Y HA 0.332 4.888 4.550 0.010 0.000 0.330 240 Y C -0.748 175.139 175.900 -0.022 0.000 1.071 240 Y CA -0.555 57.532 58.100 -0.021 0.000 1.049 240 Y CB 1.117 39.553 38.460 -0.040 0.000 1.239 240 Y HN 0.700 nan 8.280 nan 0.000 0.437 241 E N 7.135 127.056 120.200 -0.464 0.000 2.130 241 E HA 0.346 4.702 4.350 0.010 0.000 0.284 241 E C -0.925 175.467 176.600 -0.346 0.000 1.018 241 E CA -0.429 55.797 56.400 -0.290 0.000 0.817 241 E CB 0.662 30.223 29.700 -0.231 0.000 1.078 241 E HN 0.774 nan 8.360 nan 0.000 0.396 242 L N 5.696 126.895 121.223 -0.039 0.000 2.476 242 L HA 0.086 4.432 4.340 0.010 0.000 0.264 242 L C -1.409 175.460 176.870 -0.002 0.000 1.224 242 L CA -1.438 53.451 54.840 0.082 0.000 0.821 242 L CB -0.072 42.061 42.059 0.124 0.000 1.101 242 L HN 0.553 nan 8.230 nan 0.000 0.488 243 P HA -0.222 nan 4.420 nan 0.000 0.215 243 P C 0.682 177.979 177.300 -0.004 0.000 1.163 243 P CA 1.533 64.640 63.100 0.011 0.000 0.894 243 P CB -0.063 31.658 31.700 0.035 0.000 0.791 244 D N -2.094 118.308 120.400 0.004 0.000 2.371 244 D HA 0.041 4.686 4.640 0.010 0.000 0.234 244 D C 1.382 177.676 176.300 -0.010 0.000 1.049 244 D CA 0.899 54.897 54.000 -0.003 0.000 0.907 244 D CB -1.012 39.788 40.800 -0.000 0.000 0.891 244 D HN 0.325 nan 8.370 nan 0.000 0.531 245 G N -0.244 108.544 108.800 -0.019 0.000 2.217 245 G HA2 -0.344 3.621 3.960 0.010 0.000 0.246 245 G HA3 -0.344 3.621 3.960 0.010 0.000 0.246 245 G C 0.136 175.025 174.900 -0.017 0.000 0.990 245 G CA 0.149 45.233 45.100 -0.026 0.000 0.627 245 G HN 0.664 nan 8.290 nan 0.000 0.522 246 Q N 0.785 120.582 119.800 -0.005 0.000 2.300 246 Q HA 0.424 4.770 4.340 0.010 0.000 0.280 246 Q C -0.059 175.946 176.000 0.008 0.000 1.033 246 Q CA 0.049 55.856 55.803 0.007 0.000 0.903 246 Q CB 0.709 29.453 28.738 0.009 0.000 1.195 246 Q HN 0.315 nan 8.270 nan 0.000 0.386 247 V N 6.790 126.715 119.914 0.019 0.000 2.394 247 V HA 0.400 4.526 4.120 0.010 0.000 0.282 247 V C 0.170 176.289 176.094 0.041 0.000 1.031 247 V CA -0.574 61.741 62.300 0.026 0.000 0.881 247 V CB 0.904 32.742 31.823 0.024 0.000 0.982 247 V HN 0.751 nan 8.190 nan 0.000 0.451 248 I N 1.434 122.016 120.570 0.020 0.000 2.750 248 I HA 0.813 4.989 4.170 0.010 0.000 0.308 248 I C -0.150 176.006 176.117 0.066 0.000 1.016 248 I CA -0.314 60.953 61.300 -0.055 0.000 1.098 248 I CB 2.440 40.148 38.000 -0.486 0.000 1.279 248 I HN 0.417 nan 8.210 nan 0.000 0.454 249 T N 5.165 119.821 114.554 0.169 0.000 2.807 249 T HA 0.554 4.910 4.350 0.010 0.000 0.279 249 T C -0.625 174.173 174.700 0.164 0.000 0.993 249 T CA -0.316 61.878 62.100 0.157 0.000 0.970 249 T CB 1.274 70.236 68.868 0.157 0.000 0.950 249 T HN 0.544 nan 8.240 nan 0.000 0.441 250 I N 2.534 123.162 120.570 0.097 0.000 2.433 250 I HA 0.667 4.842 4.170 0.010 0.000 0.292 250 I C 0.484 176.634 176.117 0.056 0.000 1.001 250 I CA -0.164 61.170 61.300 0.057 0.000 1.119 250 I CB 1.264 39.262 38.000 -0.003 0.000 1.289 250 I HN 0.782 nan 8.210 nan 0.000 0.438 251 G N 4.390 113.204 108.800 0.023 0.000 2.851 251 G HA2 0.003 3.969 3.960 0.010 0.000 0.208 251 G HA3 0.003 3.969 3.960 0.010 0.000 0.208 251 G C 0.683 175.552 174.900 -0.052 0.000 1.894 251 G CA 0.312 45.432 45.100 0.034 0.000 0.732 251 G HN 0.624 nan 8.290 nan 0.000 0.802 252 N N 1.243 119.847 118.700 -0.160 0.000 2.443 252 N HA -0.035 4.711 4.740 0.010 0.000 0.184 252 N C 1.427 176.436 175.510 -0.835 0.000 1.037 252 N CA 1.570 54.265 53.050 -0.591 0.000 0.896 252 N CB -0.344 37.870 38.487 -0.454 0.000 0.959 252 N HN 0.448 nan 8.380 nan 0.000 0.442 253 E N 0.611 120.553 120.200 -0.429 0.000 2.209 253 E HA -0.085 4.271 4.350 0.010 0.000 0.196 253 E C 1.852 178.235 176.600 -0.363 0.000 0.993 253 E CA 0.858 57.032 56.400 -0.377 0.000 0.819 253 E CB -0.146 29.410 29.700 -0.240 0.000 0.745 253 E HN 0.465 nan 8.360 nan 0.000 0.477 254 R N -0.276 120.048 120.500 -0.294 0.000 2.091 254 R HA -0.149 4.197 4.340 0.010 0.000 0.238 254 R C 1.862 177.982 176.300 -0.300 0.000 1.136 254 R CA 1.802 57.812 56.100 -0.151 0.000 0.959 254 R CB -0.344 30.028 30.300 0.119 0.000 0.856 254 R HN 0.408 nan 8.270 nan 0.000 0.437 255 F N -1.761 117.940 119.950 -0.415 0.000 2.717 255 F HA 0.372 4.905 4.527 0.009 0.000 0.297 255 F C 1.696 177.371 175.800 -0.208 0.000 1.113 255 F CA -0.562 57.135 58.000 -0.506 0.000 1.319 255 F CB -0.114 38.436 39.000 -0.750 0.000 1.097 255 F HN -0.331 nan 8.300 nan 0.000 0.595 256 R N 0.192 120.375 120.500 -0.529 0.000 2.115 256 R HA -0.096 4.250 4.340 0.010 0.000 0.230 256 R C 2.347 178.544 176.300 -0.171 0.000 1.111 256 R CA 1.328 57.268 56.100 -0.266 0.000 0.976 256 R CB -0.907 29.189 30.300 -0.339 0.000 0.870 256 R HN 0.591 nan 8.270 nan 0.000 0.445 257 C N 1.587 120.783 119.300 -0.173 0.000 2.496 257 C HA 0.034 4.500 4.460 0.010 0.000 0.281 257 C C -0.580 174.335 174.990 -0.124 0.000 1.250 257 C CA 0.594 59.587 59.018 -0.042 0.000 1.717 257 C CB -0.926 26.754 27.740 -0.100 0.000 2.082 257 C HN 0.277 nan 8.230 nan 0.000 0.472 258 P HA -0.031 nan 4.420 nan 0.000 0.233 258 P C 1.086 178.283 177.300 -0.172 0.000 1.167 258 P CA 1.404 64.242 63.100 -0.436 0.000 0.770 258 P CB -0.318 30.792 31.700 -0.983 0.000 0.837 259 E N 0.518 120.642 120.200 -0.126 0.000 2.209 259 E HA -0.133 4.223 4.350 0.010 0.000 0.196 259 E C 1.618 178.189 176.600 -0.049 0.000 0.993 259 E CA 1.530 57.888 56.400 -0.069 0.000 0.819 259 E CB -1.280 28.229 29.700 -0.320 0.000 0.745 259 E HN 0.097 nan 8.360 nan 0.000 0.477 260 T N 0.739 115.196 114.554 -0.162 0.000 2.849 260 T HA -0.136 4.220 4.350 0.010 0.000 0.270 260 T C 1.688 176.342 174.700 -0.077 0.000 1.066 260 T CA 1.148 63.177 62.100 -0.117 0.000 1.130 260 T CB -0.214 68.488 68.868 -0.277 0.000 0.864 260 T HN 0.182 nan 8.240 nan 0.000 0.481 261 L N -0.483 120.666 121.223 -0.123 0.000 2.079 261 L HA -0.065 4.281 4.340 0.010 0.000 0.210 261 L C 2.009 178.684 176.870 -0.325 0.000 1.081 261 L CA 1.435 56.120 54.840 -0.259 0.000 0.752 261 L CB -0.494 41.326 42.059 -0.398 0.000 0.896 261 L HN 0.274 nan 8.230 nan 0.000 0.433 262 F N -1.336 118.632 119.950 0.030 0.000 2.619 262 F HA 0.041 4.574 4.527 0.011 0.000 0.293 262 F C 1.354 177.236 175.800 0.138 0.000 1.119 262 F CA 0.118 58.198 58.000 0.135 0.000 1.445 262 F CB 0.193 39.205 39.000 0.021 0.000 1.119 262 F HN 0.002 nan 8.300 nan 0.000 0.573 263 Q N 0.066 119.990 119.800 0.206 0.000 3.244 263 Q HA 0.310 4.656 4.340 0.010 0.000 0.249 263 Q C -2.316 173.730 176.000 0.077 0.000 0.951 263 Q CA -1.989 53.893 55.803 0.131 0.000 0.740 263 Q CB 1.034 29.854 28.738 0.137 0.000 1.334 263 Q HN -0.097 nan 8.270 nan 0.000 0.448 264 P HA -0.150 nan 4.420 nan 0.000 0.221 264 P C 0.669 177.921 177.300 -0.080 0.000 1.145 264 P CA 1.306 64.372 63.100 -0.056 0.000 0.795 264 P CB 0.290 31.946 31.700 -0.074 0.000 0.775 265 S N -2.071 113.561 115.700 -0.114 0.000 2.507 265 S HA -0.119 4.357 4.470 0.010 0.000 0.235 265 S C 1.564 176.051 174.600 -0.188 0.000 0.988 265 S CA 0.600 58.706 58.200 -0.156 0.000 0.944 265 S CB -1.591 61.497 63.200 -0.187 0.000 0.762 265 S HN 0.024 nan 8.310 nan 0.000 0.526 266 F N 2.519 122.355 119.950 -0.191 0.000 2.192 266 F HA -0.005 4.527 4.527 0.009 0.000 0.301 266 F C 1.858 177.474 175.800 -0.307 0.000 1.079 266 F CA 1.054 58.907 58.000 -0.246 0.000 1.303 266 F CB -0.406 38.364 39.000 -0.383 0.000 1.024 266 F HN 0.365 nan 8.300 nan 0.000 0.494 267 I N -3.484 116.993 120.570 -0.154 0.000 3.914 267 I HA 0.523 4.699 4.170 0.010 0.000 0.333 267 I C 1.262 177.336 176.117 -0.072 0.000 1.449 267 I CA 0.482 61.694 61.300 -0.146 0.000 1.135 267 I CB -0.099 37.772 38.000 -0.216 0.000 1.073 267 I HN 0.109 nan 8.210 nan 0.000 0.401 268 G N 2.039 110.797 108.800 -0.070 0.000 2.136 268 G HA2 -0.317 3.649 3.960 0.010 0.000 0.242 268 G HA3 -0.317 3.649 3.960 0.010 0.000 0.242 268 G C 0.063 174.927 174.900 -0.060 0.000 0.989 268 G CA 0.382 45.448 45.100 -0.057 0.000 0.682 268 G HN 0.549 nan 8.290 nan 0.000 0.522 269 M N 1.069 120.626 119.600 -0.072 0.000 2.144 269 M HA 0.429 4.915 4.480 0.010 0.000 0.356 269 M C 0.477 176.735 176.300 -0.069 0.000 1.217 269 M CA -0.205 55.054 55.300 -0.068 0.000 1.087 269 M CB 0.391 32.946 32.600 -0.076 0.000 1.609 269 M HN 0.168 nan 8.290 nan 0.000 0.467 270 E N 3.210 123.374 120.200 -0.059 0.000 2.325 270 E HA 0.145 4.500 4.350 0.010 0.000 0.295 270 E C -0.834 175.733 176.600 -0.054 0.000 1.461 270 E CA -0.306 56.061 56.400 -0.056 0.000 1.698 270 E CB 0.320 29.992 29.700 -0.046 0.000 1.496 270 E HN 0.534 nan 8.360 nan 0.000 0.474 271 S N 0.257 115.920 115.700 -0.062 0.000 2.570 271 S HA 0.642 5.118 4.470 0.010 0.000 0.286 271 S C -0.391 174.167 174.600 -0.070 0.000 1.099 271 S CA -0.652 57.510 58.200 -0.065 0.000 0.913 271 S CB 1.464 64.620 63.200 -0.073 0.000 1.085 271 S HN 0.311 nan 8.310 nan 0.000 0.480 272 A N 2.211 124.986 122.820 -0.076 0.000 2.520 272 A HA 0.557 4.882 4.320 0.010 0.000 0.235 272 A C 0.942 178.448 177.584 -0.131 0.000 1.065 272 A CA 0.335 52.310 52.037 -0.103 0.000 0.764 272 A CB -0.711 18.225 19.000 -0.107 0.000 1.002 272 A HN 1.194 nan 8.150 nan 0.000 0.502 273 G N -0.138 108.563 108.800 -0.165 0.000 2.588 273 G HA2 0.400 4.366 3.960 0.010 0.000 0.281 273 G HA3 0.400 4.366 3.960 0.010 0.000 0.281 273 G C 1.025 175.773 174.900 -0.254 0.000 1.236 273 G CA -0.067 44.945 45.100 -0.146 0.000 0.969 273 G HN 1.195 nan 8.290 nan 0.000 0.504 274 I N -1.759 118.683 120.570 -0.213 0.000 2.493 274 I HA -0.124 4.052 4.170 0.010 0.000 0.254 274 I C 2.234 178.318 176.117 -0.055 0.000 1.160 274 I CA 1.515 62.703 61.300 -0.186 0.000 1.445 274 I CB -0.569 37.261 38.000 -0.283 0.000 1.086 274 I HN 0.628 nan 8.210 nan 0.000 0.433 275 H N 1.397 120.481 119.070 0.023 0.000 2.389 275 H HA -0.114 4.448 4.556 0.010 0.000 0.299 275 H C 1.808 177.218 175.328 0.136 0.000 1.081 275 H CA 1.756 57.893 56.048 0.147 0.000 1.345 275 H CB -0.671 29.244 29.762 0.254 0.000 1.393 275 H HN 0.585 nan 8.280 nan 0.000 0.520 276 E N 1.353 121.203 120.200 -0.582 0.000 2.072 276 E HA -0.123 4.233 4.350 0.010 0.000 0.190 276 E C 2.241 178.809 176.600 -0.052 0.000 0.982 276 E CA 1.818 58.054 56.400 -0.273 0.000 0.803 276 E CB 0.122 29.586 29.700 -0.393 0.000 0.755 276 E HN 0.631 nan 8.360 nan 0.000 0.453 277 T N -1.892 112.600 114.554 -0.103 0.000 2.788 277 T HA -0.124 4.232 4.350 0.010 0.000 0.268 277 T C 1.970 176.662 174.700 -0.014 0.000 1.044 277 T CA 1.649 63.718 62.100 -0.052 0.000 1.139 277 T CB -0.704 68.118 68.868 -0.077 0.000 0.867 277 T HN 0.013 nan 8.240 nan 0.000 0.454 278 T N 0.881 115.444 114.554 0.014 0.000 2.674 278 T HA -0.062 4.293 4.350 0.010 0.000 0.265 278 T C 1.467 176.186 174.700 0.033 0.000 1.039 278 T CA 1.512 63.630 62.100 0.031 0.000 1.150 278 T CB -0.672 68.244 68.868 0.080 0.000 0.864 278 T HN 0.543 nan 8.240 nan 0.000 0.427 279 Y N 2.890 123.186 120.300 -0.006 0.000 2.128 279 Y HA -0.223 4.333 4.550 0.010 0.000 0.284 279 Y C 2.219 178.106 175.900 -0.020 0.000 1.154 279 Y CA 1.477 59.586 58.100 0.014 0.000 1.149 279 Y CB -0.579 37.928 38.460 0.078 0.000 0.976 279 Y HN 0.118 nan 8.280 nan 0.000 0.505 280 N N -0.393 118.276 118.700 -0.051 0.000 2.120 280 N HA -0.196 4.550 4.740 0.010 0.000 0.188 280 N C 2.185 177.598 175.510 -0.160 0.000 1.024 280 N CA 1.452 54.425 53.050 -0.129 0.000 0.852 280 N CB -0.790 37.690 38.487 -0.012 0.000 1.003 280 N HN 0.407 nan 8.380 nan 0.000 0.424 281 S N 0.610 116.241 115.700 -0.116 0.000 2.368 281 S HA 0.035 4.511 4.470 0.010 0.000 0.225 281 S C 1.993 176.503 174.600 -0.150 0.000 1.030 281 S CA 0.558 58.698 58.200 -0.100 0.000 0.999 281 S CB -0.217 62.945 63.200 -0.063 0.000 0.844 281 S HN 0.223 nan 8.310 nan 0.000 0.459 282 I N 1.292 121.725 120.570 -0.228 0.000 2.208 282 I HA -0.182 3.993 4.170 0.010 0.000 0.245 282 I C 2.294 178.245 176.117 -0.276 0.000 1.097 282 I CA 1.084 62.202 61.300 -0.303 0.000 1.363 282 I CB -0.295 37.387 38.000 -0.530 0.000 1.051 282 I HN 0.356 nan 8.210 nan 0.000 0.413 283 M N 0.139 119.536 119.600 -0.338 0.000 2.476 283 M HA -0.105 4.381 4.480 0.010 0.000 0.262 283 M C 1.921 178.123 176.300 -0.163 0.000 1.079 283 M CA 1.388 56.518 55.300 -0.285 0.000 1.104 283 M CB -0.852 31.494 32.600 -0.424 0.000 1.409 283 M HN 0.169 nan 8.290 nan 0.000 0.467 284 K N -0.808 119.509 120.400 -0.137 0.000 2.432 284 K HA 0.028 4.353 4.320 0.010 0.000 0.196 284 K C 0.544 177.101 176.600 -0.071 0.000 1.038 284 K CA 0.046 56.284 56.287 -0.080 0.000 0.986 284 K CB 0.166 32.635 32.500 -0.051 0.000 0.782 284 K HN 0.278 nan 8.250 nan 0.000 0.485 285 C N 1.417 120.661 119.300 -0.093 0.000 2.362 285 C HA 0.278 4.744 4.460 0.010 0.000 0.363 285 C C 0.579 175.514 174.990 -0.091 0.000 1.220 285 C CA -1.227 57.739 59.018 -0.088 0.000 2.379 285 C CB 0.645 28.325 27.740 -0.100 0.000 2.351 285 C HN 0.559 nan 8.230 nan 0.000 0.582 286 D N 0.407 120.746 120.400 -0.101 0.000 2.525 286 D HA 0.230 4.876 4.640 0.010 0.000 0.235 286 D C 1.279 177.530 176.300 -0.083 0.000 1.137 286 D CA 0.515 54.457 54.000 -0.096 0.000 0.868 286 D CB 0.377 41.103 40.800 -0.124 0.000 1.180 286 D HN 0.967 nan 8.370 nan 0.000 0.465 287 I N -0.788 119.751 120.570 -0.053 0.000 2.335 287 I HA -0.170 4.006 4.170 0.010 0.000 0.251 287 I C 1.906 178.011 176.117 -0.020 0.000 1.129 287 I CA 2.318 63.603 61.300 -0.024 0.000 1.402 287 I CB -0.961 37.035 38.000 -0.006 0.000 1.069 287 I HN 0.617 nan 8.210 nan 0.000 0.424 288 D N 0.936 121.311 120.400 -0.043 0.000 2.263 288 D HA -0.088 4.557 4.640 0.010 0.000 0.208 288 D C 1.673 177.947 176.300 -0.044 0.000 0.971 288 D CA 1.833 55.812 54.000 -0.035 0.000 0.867 288 D CB -0.367 40.404 40.800 -0.049 0.000 0.929 288 D HN 0.855 nan 8.370 nan 0.000 0.492 289 I N -3.889 116.623 120.570 -0.097 0.000 4.018 289 I HA 0.281 4.457 4.170 0.010 0.000 0.337 289 I C 1.660 177.766 176.117 -0.018 0.000 1.327 289 I CA -0.375 60.869 61.300 -0.094 0.000 1.100 289 I CB 0.251 38.049 38.000 -0.337 0.000 1.025 289 I HN -0.270 nan 8.210 nan 0.000 0.396 290 R N 2.065 122.560 120.500 -0.009 0.000 2.105 290 R HA -0.078 4.268 4.340 0.010 0.000 0.239 290 R C 1.906 178.293 176.300 0.144 0.000 1.135 290 R CA 1.640 57.747 56.100 0.011 0.000 0.967 290 R CB -0.298 30.032 30.300 0.049 0.000 0.861 290 R HN 0.449 nan 8.270 nan 0.000 0.442 291 K N 0.305 120.813 120.400 0.180 0.000 2.148 291 K HA -0.112 4.214 4.320 0.010 0.000 0.204 291 K C 1.474 178.186 176.600 0.186 0.000 1.050 291 K CA 1.241 57.664 56.287 0.227 0.000 0.942 291 K CB -0.003 32.582 32.500 0.141 0.000 0.724 291 K HN 0.172 nan 8.250 nan 0.000 0.446 292 D N 1.240 121.724 120.400 0.140 0.000 2.144 292 D HA -0.130 4.516 4.640 0.010 0.000 0.199 292 D C 1.982 178.354 176.300 0.121 0.000 0.984 292 D CA 1.006 55.089 54.000 0.138 0.000 0.834 292 D CB -0.146 40.763 40.800 0.183 0.000 0.955 292 D HN 0.154 nan 8.370 nan 0.000 0.465 293 L N -0.511 120.759 121.223 0.079 0.000 2.027 293 L HA -0.158 4.188 4.340 0.010 0.000 0.206 293 L C 2.488 179.374 176.870 0.027 0.000 1.074 293 L CA 0.979 55.825 54.840 0.010 0.000 0.745 293 L CB -0.625 41.375 42.059 -0.099 0.000 0.898 293 L HN 0.036 nan 8.230 nan 0.000 0.433 294 Y N 0.060 120.396 120.300 0.061 0.000 2.256 294 Y HA -0.237 4.319 4.550 0.011 0.000 0.288 294 Y C 2.514 178.453 175.900 0.064 0.000 1.155 294 Y CA 0.847 58.987 58.100 0.067 0.000 1.203 294 Y CB -0.166 38.334 38.460 0.068 0.000 0.980 294 Y HN 0.169 nan 8.280 nan 0.000 0.530 295 A N -0.800 122.154 122.820 0.224 0.000 2.238 295 A HA 0.040 4.366 4.320 0.010 0.000 0.208 295 A C 0.568 178.218 177.584 0.109 0.000 1.177 295 A CA 0.477 52.600 52.037 0.144 0.000 0.804 295 A CB -0.138 18.932 19.000 0.117 0.000 0.823 295 A HN 0.381 nan 8.150 nan 0.000 0.482 296 N N 0.765 119.527 118.700 0.104 0.000 2.651 296 N HA 0.058 4.803 4.740 0.010 0.000 0.277 296 N C -1.404 174.146 175.510 0.067 0.000 1.787 296 N CA -0.160 52.937 53.050 0.077 0.000 0.818 296 N CB 0.302 38.831 38.487 0.070 0.000 1.316 296 N HN 0.303 nan 8.380 nan 0.000 0.503 297 N N 1.235 119.982 118.700 0.077 0.000 2.402 297 N HA 0.164 4.909 4.740 0.010 0.000 0.252 297 N C -0.655 174.892 175.510 0.061 0.000 1.118 297 N CA 0.173 53.264 53.050 0.069 0.000 0.945 297 N CB 1.420 39.965 38.487 0.097 0.000 1.147 297 N HN -0.048 nan 8.380 nan 0.000 0.495 298 V N 4.649 124.591 119.914 0.046 0.000 2.459 298 V HA 0.372 4.498 4.120 0.010 0.000 0.295 298 V C 0.370 176.485 176.094 0.035 0.000 1.029 298 V CA -0.711 61.613 62.300 0.040 0.000 0.874 298 V CB 1.718 33.558 31.823 0.029 0.000 0.985 298 V HN 0.544 nan 8.190 nan 0.000 0.438 299 M N 3.756 123.380 119.600 0.040 0.000 2.188 299 M HA 0.515 5.001 4.480 0.010 0.000 0.357 299 M C -0.033 176.279 176.300 0.021 0.000 1.204 299 M CA 0.240 55.561 55.300 0.036 0.000 1.095 299 M CB 1.185 33.816 32.600 0.050 0.000 1.604 299 M HN 0.683 nan 8.290 nan 0.000 0.464 300 S N 1.654 117.361 115.700 0.012 0.000 2.541 300 S HA 0.897 5.373 4.470 0.010 0.000 0.280 300 S C -0.392 174.203 174.600 -0.009 0.000 1.112 300 S CA 0.392 58.592 58.200 0.000 0.000 0.925 300 S CB 1.741 64.940 63.200 -0.001 0.000 1.067 300 S HN 1.282 nan 8.310 nan 0.000 0.479 301 G N 1.888 110.670 108.800 -0.031 0.000 2.629 301 G HA2 0.169 4.135 3.960 0.010 0.000 0.686 301 G HA3 0.169 4.135 3.960 0.010 0.000 0.686 301 G C 0.691 175.542 174.900 -0.082 0.000 1.232 301 G CA -0.071 45.001 45.100 -0.047 0.000 0.803 301 G HN 1.536 nan 8.290 nan 0.000 0.638 302 G N -0.945 107.790 108.800 -0.108 0.000 2.442 302 G HA2 0.031 3.997 3.960 0.010 0.000 0.219 302 G HA3 0.031 3.997 3.960 0.010 0.000 0.219 302 G C 1.653 176.464 174.900 -0.147 0.000 1.141 302 G CA 2.257 47.267 45.100 -0.151 0.000 0.763 302 G HN 1.344 nan 8.290 nan 0.000 0.554 303 T N 0.621 115.136 114.554 -0.066 0.000 3.160 303 T HA 0.029 4.384 4.350 0.010 0.000 0.257 303 T C 2.323 177.083 174.700 0.099 0.000 1.147 303 T CA 1.399 63.510 62.100 0.018 0.000 1.064 303 T CB -0.146 68.765 68.868 0.072 0.000 0.949 303 T HN 0.538 nan 8.240 nan 0.000 0.526 304 T N -1.055 113.513 114.554 0.023 0.000 3.122 304 T HA 0.218 4.574 4.350 0.010 0.000 0.250 304 T C 1.639 176.355 174.700 0.027 0.000 1.067 304 T CA -0.200 61.944 62.100 0.074 0.000 0.966 304 T CB -0.214 68.680 68.868 0.044 0.000 1.002 304 T HN 0.064 nan 8.240 nan 0.000 0.542 305 M N 0.802 120.323 119.600 -0.132 0.000 2.619 305 M HA 0.232 4.718 4.480 0.010 0.000 0.251 305 M C -0.395 175.817 176.300 -0.148 0.000 1.106 305 M CA -0.047 55.150 55.300 -0.172 0.000 1.086 305 M CB -1.020 31.431 32.600 -0.249 0.000 1.465 305 M HN 0.324 nan 8.290 nan 0.000 0.506 306 Y N 1.722 122.054 120.300 0.053 0.000 2.721 306 Y HA 0.055 4.611 4.550 0.009 0.000 0.329 306 Y C -1.707 174.260 175.900 0.110 0.000 1.211 306 Y CA -1.934 56.222 58.100 0.093 0.000 1.512 306 Y CB -0.867 37.663 38.460 0.116 0.000 1.249 306 Y HN 0.095 nan 8.280 nan 0.000 0.549 307 P HA 0.058 nan 4.420 nan 0.000 0.262 307 P C 0.850 178.291 177.300 0.236 0.000 1.182 307 P CA 1.554 64.766 63.100 0.187 0.000 0.761 307 P CB 0.614 32.400 31.700 0.143 0.000 0.795 308 G N 2.969 111.868 108.800 0.166 0.000 2.234 308 G HA2 -0.319 3.647 3.960 0.010 0.000 0.235 308 G HA3 -0.319 3.647 3.960 0.010 0.000 0.235 308 G C 0.922 175.913 174.900 0.153 0.000 0.997 308 G CA 0.181 45.373 45.100 0.154 0.000 0.623 308 G HN 0.550 nan 8.290 nan 0.000 0.514 309 I N 1.172 121.866 120.570 0.207 0.000 2.315 309 I HA 0.111 4.287 4.170 0.010 0.000 0.248 309 I C 2.881 179.125 176.117 0.211 0.000 1.117 309 I CA 2.171 63.624 61.300 0.256 0.000 1.404 309 I CB -0.167 38.016 38.000 0.306 0.000 1.071 309 I HN 0.366 nan 8.210 nan 0.000 0.419 310 A N 0.166 123.077 122.820 0.150 0.000 1.898 310 A HA -0.216 4.109 4.320 0.010 0.000 0.216 310 A C 1.911 179.553 177.584 0.097 0.000 1.181 310 A CA 1.888 53.999 52.037 0.123 0.000 0.620 310 A CB -0.653 18.403 19.000 0.094 0.000 0.819 310 A HN 0.414 nan 8.150 nan 0.000 0.442 311 D N -0.643 119.800 120.400 0.071 0.000 2.123 311 D HA -0.153 4.493 4.640 0.010 0.000 0.196 311 D C 2.094 178.400 176.300 0.011 0.000 0.992 311 D CA 1.501 55.523 54.000 0.037 0.000 0.833 311 D CB -0.229 40.584 40.800 0.023 0.000 0.954 311 D HN 0.376 nan 8.370 nan 0.000 0.455 312 R N 0.176 120.674 120.500 -0.004 0.000 2.075 312 R HA 0.019 4.365 4.340 0.010 0.000 0.232 312 R C 2.158 178.419 176.300 -0.066 0.000 1.126 312 R CA 0.935 56.957 56.100 -0.130 0.000 0.963 312 R CB -0.399 29.711 30.300 -0.317 0.000 0.858 312 R HN 0.060 nan 8.270 nan 0.000 0.435 313 M N 0.229 119.906 119.600 0.129 0.000 2.108 313 M HA -0.181 4.304 4.480 0.010 0.000 0.261 313 M C 2.164 178.550 176.300 0.143 0.000 1.066 313 M CA 1.788 57.227 55.300 0.232 0.000 1.107 313 M CB -0.714 32.046 32.600 0.267 0.000 1.356 313 M HN 0.235 nan 8.290 nan 0.000 0.406 314 Q N 0.867 120.724 119.800 0.096 0.000 2.061 314 Q HA -0.199 4.147 4.340 0.010 0.000 0.204 314 Q C 1.949 177.975 176.000 0.043 0.000 0.984 314 Q CA 2.147 57.994 55.803 0.074 0.000 0.846 314 Q CB -0.250 28.520 28.738 0.053 0.000 0.902 314 Q HN 0.452 nan 8.270 nan 0.000 0.421 315 K N -0.515 119.888 120.400 0.004 0.000 2.026 315 K HA -0.179 4.147 4.320 0.010 0.000 0.208 315 K C 1.800 178.381 176.600 -0.031 0.000 1.048 315 K CA 1.523 57.792 56.287 -0.030 0.000 0.929 315 K CB -0.042 32.415 32.500 -0.071 0.000 0.713 315 K HN 0.184 nan 8.250 nan 0.000 0.439 316 E N 0.794 120.970 120.200 -0.040 0.000 2.072 316 E HA -0.144 4.212 4.350 0.010 0.000 0.191 316 E C 2.173 178.816 176.600 0.072 0.000 0.985 316 E CA 1.052 57.425 56.400 -0.046 0.000 0.801 316 E CB -0.155 29.454 29.700 -0.152 0.000 0.750 316 E HN 0.441 nan 8.360 nan 0.000 0.452 317 I N 1.210 121.864 120.570 0.140 0.000 2.315 317 I HA -0.224 3.952 4.170 0.010 0.000 0.248 317 I C 2.321 178.502 176.117 0.105 0.000 1.117 317 I CA 1.143 62.557 61.300 0.190 0.000 1.404 317 I CB -0.453 37.705 38.000 0.264 0.000 1.071 317 I HN 0.052 nan 8.210 nan 0.000 0.419 318 T N 0.941 115.527 114.554 0.053 0.000 2.699 318 T HA -0.224 4.132 4.350 0.010 0.000 0.268 318 T C 2.018 176.706 174.700 -0.020 0.000 1.036 318 T CA 1.621 63.721 62.100 0.001 0.000 1.147 318 T CB -0.329 68.536 68.868 -0.006 0.000 0.862 318 T HN 0.508 nan 8.240 nan 0.000 0.446 319 A N 0.581 123.390 122.820 -0.020 0.000 2.015 319 A HA 0.104 4.429 4.320 0.010 0.000 0.219 319 A C 2.223 179.766 177.584 -0.067 0.000 1.163 319 A CA 1.012 53.026 52.037 -0.038 0.000 0.646 319 A CB -0.570 18.406 19.000 -0.039 0.000 0.806 319 A HN 0.496 nan 8.150 nan 0.000 0.448 320 L N -1.226 119.942 121.223 -0.091 0.000 2.249 320 L HA 0.174 4.520 4.340 0.010 0.000 0.207 320 L C 1.616 178.366 176.870 -0.199 0.000 1.090 320 L CA 0.253 54.933 54.840 -0.265 0.000 0.802 320 L CB -0.355 41.430 42.059 -0.456 0.000 0.947 320 L HN 0.380 nan 8.230 nan 0.000 0.453 321 A N 0.044 122.847 122.820 -0.029 0.000 2.287 321 A HA 0.479 4.804 4.320 0.010 0.000 0.273 321 A C -2.190 175.374 177.584 -0.033 0.000 1.091 321 A CA -1.160 50.892 52.037 0.026 0.000 0.817 321 A CB -0.454 18.411 19.000 -0.224 0.000 1.069 321 A HN -0.055 nan 8.150 nan 0.000 0.492 322 P HA 0.039 nan 4.420 nan 0.000 0.267 322 P C 0.906 178.167 177.300 -0.064 0.000 1.200 322 P CA 0.579 63.660 63.100 -0.032 0.000 0.772 322 P CB 0.624 32.312 31.700 -0.021 0.000 0.855 323 S N 0.271 115.947 115.700 -0.039 0.000 2.442 323 S HA -0.144 4.332 4.470 0.010 0.000 0.236 323 S C 1.370 175.944 174.600 -0.043 0.000 1.007 323 S CA 1.547 59.723 58.200 -0.040 0.000 0.965 323 S CB -1.382 61.803 63.200 -0.025 0.000 0.773 323 S HN 0.605 nan 8.310 nan 0.000 0.504 324 T N -1.618 112.911 114.554 -0.042 0.000 3.129 324 T HA 0.378 4.734 4.350 0.010 0.000 0.251 324 T C 0.255 174.922 174.700 -0.055 0.000 1.117 324 T CA -0.348 61.730 62.100 -0.036 0.000 1.034 324 T CB -0.432 68.423 68.868 -0.020 0.000 0.968 324 T HN 0.298 nan 8.240 nan 0.000 0.526 325 M N 3.075 122.614 119.600 -0.103 0.000 2.180 325 M HA 0.339 4.824 4.480 0.010 0.000 0.358 325 M C -0.007 176.222 176.300 -0.118 0.000 1.233 325 M CA -0.465 54.738 55.300 -0.161 0.000 1.114 325 M CB 1.178 33.548 32.600 -0.383 0.000 1.594 325 M HN -0.006 nan 8.290 nan 0.000 0.467 326 K N 6.207 126.569 120.400 -0.062 0.000 2.316 326 K HA 0.503 4.829 4.320 0.010 0.000 0.289 326 K C -1.159 175.454 176.600 0.021 0.000 1.070 326 K CA -0.083 56.198 56.287 -0.010 0.000 0.928 326 K CB -0.678 31.836 32.500 0.022 0.000 1.039 326 K HN 0.728 nan 8.250 nan 0.000 0.480 327 I N 4.374 124.963 120.570 0.031 0.000 2.433 327 I HA 0.457 4.633 4.170 0.010 0.000 0.292 327 I C 0.078 176.251 176.117 0.093 0.000 1.001 327 I CA -0.581 60.775 61.300 0.094 0.000 1.119 327 I CB 2.097 40.145 38.000 0.080 0.000 1.289 327 I HN 0.470 nan 8.210 nan 0.000 0.438 328 K N 6.813 127.282 120.400 0.116 0.000 2.471 328 K HA 0.575 4.901 4.320 0.010 0.000 0.252 328 K C -1.379 175.281 176.600 0.100 0.000 0.938 328 K CA -0.796 55.546 56.287 0.092 0.000 0.796 328 K CB 2.638 35.185 32.500 0.078 0.000 1.161 328 K HN 0.351 nan 8.250 nan 0.000 0.425 329 I N 4.666 125.289 120.570 0.089 0.000 2.330 329 I HA 0.351 4.527 4.170 0.010 0.000 0.289 329 I C -0.155 176.006 176.117 0.073 0.000 1.001 329 I CA -0.883 60.471 61.300 0.090 0.000 1.193 329 I CB 0.824 38.884 38.000 0.100 0.000 1.345 329 I HN 0.491 nan 8.210 nan 0.000 0.461 330 I N 5.515 126.124 120.570 0.066 0.000 2.339 330 I HA 0.539 4.715 4.170 0.010 0.000 0.290 330 I C 0.397 176.545 176.117 0.052 0.000 0.994 330 I CA -0.085 61.247 61.300 0.054 0.000 1.191 330 I CB 1.735 39.764 38.000 0.049 0.000 1.343 330 I HN 0.682 nan 8.210 nan 0.000 0.458 331 A N 7.641 130.490 122.820 0.048 0.000 2.763 331 A HA 0.715 5.041 4.320 0.010 0.000 0.325 331 A C -2.580 175.024 177.584 0.034 0.000 1.209 331 A CA -1.372 50.691 52.037 0.044 0.000 0.764 331 A CB -0.233 18.800 19.000 0.055 0.000 1.120 331 A HN 0.414 nan 8.150 nan 0.000 0.463 332 P HA 0.191 nan 4.420 nan 0.000 0.266 332 P C -1.971 175.340 177.300 0.019 0.000 1.195 332 P CA -0.904 62.212 63.100 0.028 0.000 0.768 332 P CB 0.578 32.298 31.700 0.032 0.000 0.838 333 P HA -0.160 nan 4.420 nan 0.000 0.219 333 P C 0.248 177.550 177.300 0.003 0.000 1.146 333 P CA 1.410 64.516 63.100 0.011 0.000 0.808 333 P CB 0.017 31.728 31.700 0.018 0.000 0.779 334 E N -0.933 119.280 120.200 0.022 0.000 2.394 334 E HA 0.033 4.389 4.350 0.010 0.000 0.191 334 E C 1.484 178.087 176.600 0.004 0.000 1.044 334 E CA -0.151 56.272 56.400 0.038 0.000 0.939 334 E CB -0.509 29.248 29.700 0.095 0.000 1.089 334 E HN 0.379 nan 8.360 nan 0.000 0.456 335 R N 0.663 121.143 120.500 -0.034 0.000 2.280 335 R HA 0.034 4.379 4.340 0.010 0.000 0.207 335 R C 1.406 177.638 176.300 -0.114 0.000 1.043 335 R CA 0.671 56.746 56.100 -0.040 0.000 1.006 335 R CB -0.111 30.175 30.300 -0.023 0.000 0.885 335 R HN 0.006 nan 8.270 nan 0.000 0.467 336 K N 0.249 120.492 120.400 -0.262 0.000 2.152 336 K HA -0.141 4.185 4.320 0.010 0.000 0.206 336 K C 0.302 176.619 176.600 -0.471 0.000 1.048 336 K CA 1.493 57.481 56.287 -0.497 0.000 0.933 336 K CB 0.026 31.972 32.500 -0.923 0.000 0.721 336 K HN 0.299 nan 8.250 nan 0.000 0.447 337 Y N -1.014 119.298 120.300 0.021 0.000 2.641 337 Y HA 0.113 4.668 4.550 0.009 0.000 0.248 337 Y C 1.721 177.700 175.900 0.131 0.000 1.170 337 Y CA -0.444 57.695 58.100 0.064 0.000 1.201 337 Y CB 0.070 38.543 38.460 0.021 0.000 1.232 337 Y HN 0.021 nan 8.280 nan 0.000 0.537 338 S N -1.546 114.258 115.700 0.174 0.000 2.419 338 S HA -0.137 4.339 4.470 0.010 0.000 0.233 338 S C 1.882 176.552 174.600 0.116 0.000 1.016 338 S CA 1.249 59.530 58.200 0.135 0.000 0.974 338 S CB -0.903 62.336 63.200 0.066 0.000 0.786 338 S HN 0.183 nan 8.310 nan 0.000 0.492 339 V N 0.465 120.447 119.914 0.112 0.000 2.295 339 V HA -0.153 3.973 4.120 0.010 0.000 0.246 339 V C 2.164 178.311 176.094 0.090 0.000 1.049 339 V CA 2.010 64.349 62.300 0.064 0.000 1.024 339 V CB -1.040 30.819 31.823 0.061 0.000 0.648 339 V HN 0.743 nan 8.190 nan 0.000 0.447 340 W N 0.450 121.766 121.300 0.026 0.000 2.338 340 W HA -0.196 4.470 4.660 0.009 0.000 0.304 340 W C 2.222 178.743 176.519 0.003 0.000 1.212 340 W CA 1.910 59.261 57.345 0.010 0.000 1.264 340 W CB -0.185 29.284 29.460 0.014 0.000 1.142 340 W HN 0.185 nan 8.180 nan 0.000 0.512 341 I N 0.407 121.162 120.570 0.308 0.000 2.226 341 I HA -0.220 3.956 4.170 0.010 0.000 0.245 341 I C 2.698 178.773 176.117 -0.070 0.000 1.100 341 I CA 1.577 62.976 61.300 0.165 0.000 1.374 341 I CB -1.287 36.855 38.000 0.236 0.000 1.057 341 I HN 0.167 nan 8.210 nan 0.000 0.413 342 G N 0.500 109.274 108.800 -0.042 0.000 2.440 342 G HA2 -0.226 3.740 3.960 0.010 0.000 0.218 342 G HA3 -0.226 3.740 3.960 0.010 0.000 0.218 342 G C 1.719 176.515 174.900 -0.174 0.000 1.154 342 G CA 0.925 45.987 45.100 -0.064 0.000 0.767 342 G HN 0.508 nan 8.290 nan 0.000 0.552 343 G N 0.241 108.869 108.800 -0.286 0.000 2.402 343 G HA2 -0.179 3.787 3.960 0.010 0.000 0.216 343 G HA3 -0.179 3.787 3.960 0.010 0.000 0.216 343 G C 2.084 176.682 174.900 -0.502 0.000 1.162 343 G CA 1.572 46.435 45.100 -0.396 0.000 0.777 343 G HN 0.516 nan 8.290 nan 0.000 0.539 344 S N 0.866 116.162 115.700 -0.673 0.000 2.359 344 S HA -0.168 4.308 4.470 0.010 0.000 0.224 344 S C 2.460 176.876 174.600 -0.306 0.000 1.035 344 S CA 1.683 59.533 58.200 -0.583 0.000 1.018 344 S CB -0.377 62.377 63.200 -0.743 0.000 0.876 344 S HN 0.567 nan 8.310 nan 0.000 0.448 345 I N -0.997 119.425 120.570 -0.246 0.000 2.617 345 I HA 0.105 4.281 4.170 0.010 0.000 0.256 345 I C 2.207 178.176 176.117 -0.247 0.000 1.167 345 I CA 0.728 61.922 61.300 -0.175 0.000 1.469 345 I CB -0.378 37.557 38.000 -0.108 0.000 1.098 345 I HN 0.276 nan 8.210 nan 0.000 0.436 346 L N 2.358 123.369 121.223 -0.352 0.000 2.027 346 L HA 0.061 4.407 4.340 0.010 0.000 0.206 346 L C 2.667 179.039 176.870 -0.831 0.000 1.074 346 L CA 2.151 56.642 54.840 -0.583 0.000 0.745 346 L CB -0.832 40.837 42.059 -0.650 0.000 0.898 346 L HN 0.272 nan 8.230 nan 0.000 0.433 347 A N -1.686 120.712 122.820 -0.704 0.000 2.070 347 A HA -0.126 4.200 4.320 0.010 0.000 0.220 347 A C 2.282 179.864 177.584 -0.003 0.000 1.159 347 A CA 1.739 53.527 52.037 -0.416 0.000 0.656 347 A CB -0.669 18.286 19.000 -0.075 0.000 0.800 347 A HN 0.536 nan 8.150 nan 0.000 0.453 348 S N -1.025 114.629 115.700 -0.076 0.000 2.496 348 S HA 0.146 4.621 4.470 0.010 0.000 0.224 348 S C 0.475 175.086 174.600 0.018 0.000 0.996 348 S CA -0.281 57.927 58.200 0.014 0.000 0.927 348 S CB -0.286 62.903 63.200 -0.019 0.000 0.774 348 S HN 0.404 nan 8.310 nan 0.000 0.524 349 L N 2.181 123.381 121.223 -0.039 0.000 2.455 349 L HA 0.353 4.699 4.340 0.010 0.000 0.272 349 L C 1.448 178.351 176.870 0.056 0.000 1.174 349 L CA 0.269 55.095 54.840 -0.023 0.000 0.869 349 L CB 0.017 42.020 42.059 -0.095 0.000 1.130 349 L HN 0.192 nan 8.230 nan 0.000 0.474 350 S N 2.040 117.762 115.700 0.035 0.000 2.368 350 S HA -0.199 4.276 4.470 0.010 0.000 0.225 350 S C 1.522 176.148 174.600 0.043 0.000 1.030 350 S CA 1.971 60.200 58.200 0.048 0.000 0.999 350 S CB -0.917 62.299 63.200 0.026 0.000 0.844 350 S HN 0.869 nan 8.310 nan 0.000 0.459 351 T N -1.930 112.636 114.554 0.020 0.000 3.113 351 T HA 0.107 4.463 4.350 0.010 0.000 0.263 351 T C 1.262 175.965 174.700 0.006 0.000 1.143 351 T CA 0.818 62.921 62.100 0.004 0.000 1.090 351 T CB -0.428 68.430 68.868 -0.015 0.000 0.922 351 T HN 0.427 nan 8.240 nan 0.000 0.521 352 F N 1.555 121.413 119.950 -0.155 0.000 2.698 352 F HA 0.239 4.770 4.527 0.008 0.000 0.295 352 F C 2.160 177.805 175.800 -0.258 0.000 1.124 352 F CA -0.023 57.812 58.000 -0.276 0.000 1.426 352 F CB -0.046 38.719 39.000 -0.391 0.000 1.120 352 F HN -0.051 nan 8.300 nan 0.000 0.583 353 Q N 0.971 120.735 119.800 -0.059 0.000 2.226 353 Q HA -0.223 4.123 4.340 0.010 0.000 0.204 353 Q C 2.099 178.118 176.000 0.031 0.000 0.975 353 Q CA 1.656 57.517 55.803 0.096 0.000 0.866 353 Q CB -0.772 28.084 28.738 0.198 0.000 0.915 353 Q HN 0.699 nan 8.270 nan 0.000 0.440 354 Q N -0.972 118.771 119.800 -0.094 0.000 2.378 354 Q HA 0.003 4.349 4.340 0.010 0.000 0.205 354 Q C 1.656 177.570 176.000 -0.143 0.000 0.954 354 Q CA 0.693 56.456 55.803 -0.067 0.000 0.901 354 Q CB -0.133 28.576 28.738 -0.049 0.000 0.981 354 Q HN 0.349 nan 8.270 nan 0.000 0.483 355 M N -0.396 118.947 119.600 -0.428 0.000 2.514 355 M HA 0.101 4.587 4.480 0.010 0.000 0.258 355 M C -0.277 175.822 176.300 -0.335 0.000 1.119 355 M CA 0.186 55.198 55.300 -0.479 0.000 1.111 355 M CB 0.115 32.198 32.600 -0.862 0.000 1.390 355 M HN 0.119 nan 8.290 nan 0.000 0.475 356 W N 1.714 122.787 121.300 -0.378 0.000 2.257 356 W HA 0.093 4.755 4.660 0.004 0.000 0.337 356 W C -0.108 176.453 176.519 0.069 0.000 1.321 356 W CA -0.492 56.812 57.345 -0.068 0.000 1.267 356 W CB -0.079 29.360 29.460 -0.035 0.000 1.187 356 W HN 0.008 nan 8.180 nan 0.000 0.565 357 I N 3.870 124.711 120.570 0.451 0.000 2.452 357 I HA 0.051 4.227 4.170 0.010 0.000 0.287 357 I C 1.051 177.408 176.117 0.400 0.000 1.079 357 I CA -0.177 61.338 61.300 0.359 0.000 1.387 357 I CB 0.081 38.321 38.000 0.400 0.000 1.404 357 I HN 0.369 nan 8.210 nan 0.000 0.522 358 T N 1.359 116.039 114.554 0.211 0.000 2.918 358 T HA 0.127 4.483 4.350 0.010 0.000 0.283 358 T C 0.988 175.674 174.700 -0.024 0.000 1.001 358 T CA -0.834 61.354 62.100 0.146 0.000 1.041 358 T CB 1.950 70.857 68.868 0.066 0.000 1.028 358 T HN 0.460 nan 8.240 nan 0.000 0.511 359 K N 0.202 120.618 120.400 0.027 0.000 2.147 359 K HA -0.139 4.187 4.320 0.010 0.000 0.205 359 K C 2.757 179.254 176.600 -0.172 0.000 1.049 359 K CA 1.953 58.138 56.287 -0.171 0.000 0.936 359 K CB -1.118 31.436 32.500 0.090 0.000 0.722 359 K HN 0.684 nan 8.250 nan 0.000 0.446 360 Q N 0.157 119.910 119.800 -0.078 0.000 2.050 360 Q HA -0.136 4.210 4.340 0.010 0.000 0.202 360 Q C 2.149 178.095 176.000 -0.090 0.000 0.980 360 Q CA 2.394 58.159 55.803 -0.063 0.000 0.840 360 Q CB -0.451 28.267 28.738 -0.032 0.000 0.898 360 Q HN 0.878 nan 8.270 nan 0.000 0.424 361 E N -1.047 119.100 120.200 -0.089 0.000 2.077 361 E HA -0.170 4.186 4.350 0.010 0.000 0.193 361 E C 1.831 178.345 176.600 -0.144 0.000 0.989 361 E CA 1.433 57.783 56.400 -0.084 0.000 0.800 361 E CB -0.314 29.369 29.700 -0.028 0.000 0.746 361 E HN 0.716 nan 8.360 nan 0.000 0.452 362 Y N 2.076 122.136 120.300 -0.400 0.000 2.181 362 Y HA -0.240 4.292 4.550 -0.031 0.000 0.288 362 Y C 1.720 177.453 175.900 -0.277 0.000 1.146 362 Y CA 1.746 59.567 58.100 -0.465 0.000 1.164 362 Y CB -0.026 37.775 38.460 -1.099 0.000 0.982 362 Y HN -0.046 nan 8.280 nan 0.000 0.515 363 D N 0.068 120.346 120.400 -0.202 0.000 2.178 363 D HA -0.153 4.493 4.640 0.010 0.000 0.201 363 D C 1.869 178.050 176.300 -0.199 0.000 0.980 363 D CA 1.676 55.578 54.000 -0.164 0.000 0.842 363 D CB -0.077 40.691 40.800 -0.053 0.000 0.948 363 D HN 0.616 nan 8.370 nan 0.000 0.472 364 E N -0.134 119.961 120.200 -0.176 0.000 2.086 364 E HA 0.090 4.446 4.350 0.010 0.000 0.190 364 E C 1.806 178.309 176.600 -0.162 0.000 0.975 364 E CA 0.749 57.066 56.400 -0.138 0.000 0.813 364 E CB 0.177 29.821 29.700 -0.093 0.000 0.768 364 E HN 0.152 nan 8.360 nan 0.000 0.457 365 A N 0.702 123.402 122.820 -0.200 0.000 2.140 365 A HA 0.437 4.763 4.320 0.010 0.000 0.209 365 A C 1.113 178.561 177.584 -0.226 0.000 1.181 365 A CA 0.745 52.684 52.037 -0.164 0.000 0.824 365 A CB 0.093 19.032 19.000 -0.101 0.000 0.879 365 A HN 0.278 nan 8.150 nan 0.000 0.480 366 G N -0.846 107.684 108.800 -0.450 0.000 2.760 366 G HA2 -0.132 3.834 3.960 0.010 0.000 0.246 366 G HA3 -0.132 3.834 3.960 0.010 0.000 0.246 366 G C -1.689 173.017 174.900 -0.324 0.000 1.359 366 G CA -0.236 44.531 45.100 -0.555 0.000 0.861 366 G HN 0.056 nan 8.290 nan 0.000 0.541 367 P HA -0.046 nan 4.420 nan 0.000 0.219 367 P C 2.072 179.445 177.300 0.122 0.000 1.146 367 P CA 2.276 65.514 63.100 0.229 0.000 0.808 367 P CB -0.135 31.688 31.700 0.206 0.000 0.779 368 S N -1.235 114.525 115.700 0.100 0.000 2.547 368 S HA -0.108 4.368 4.470 0.010 0.000 0.235 368 S C 1.806 176.504 174.600 0.164 0.000 0.980 368 S CA 0.243 58.574 58.200 0.218 0.000 0.941 368 S CB -1.429 61.886 63.200 0.192 0.000 0.763 368 S HN -0.054 nan 8.310 nan 0.000 0.532 369 I N 1.805 122.420 120.570 0.076 0.000 2.315 369 I HA -0.121 4.055 4.170 0.010 0.000 0.251 369 I C 2.297 178.438 176.117 0.041 0.000 1.125 369 I CA 0.654 61.991 61.300 0.062 0.000 1.392 369 I CB -0.675 37.359 38.000 0.058 0.000 1.065 369 I HN 0.289 nan 8.210 nan 0.000 0.424 370 V N 1.072 120.968 119.914 -0.029 0.000 2.469 370 V HA -0.330 3.796 4.120 0.010 0.000 0.251 370 V C 2.488 178.472 176.094 -0.183 0.000 1.064 370 V CA 2.319 64.532 62.300 -0.146 0.000 1.066 370 V CB -0.833 30.854 31.823 -0.226 0.000 0.667 370 V HN 0.551 nan 8.190 nan 0.000 0.461 371 H N -0.893 118.190 119.070 0.021 0.000 2.462 371 H HA -0.034 4.517 4.556 -0.008 0.000 0.292 371 H C 2.537 177.876 175.328 0.019 0.000 1.049 371 H CA 1.427 57.484 56.048 0.015 0.000 1.334 371 H CB -0.132 29.640 29.762 0.016 0.000 1.404 371 H HN 0.343 nan 8.280 nan 0.000 0.544 372 R N 0.986 121.563 120.500 0.127 0.000 2.153 372 R HA 0.048 4.394 4.340 0.010 0.000 0.218 372 R C 1.859 178.202 176.300 0.071 0.000 1.072 372 R CA 0.794 56.945 56.100 0.085 0.000 0.990 372 R CB 0.055 30.396 30.300 0.068 0.000 0.889 372 R HN 0.412 nan 8.270 nan 0.000 0.452 373 K N -2.227 118.209 120.400 0.061 0.000 2.435 373 K HA 0.290 4.616 4.320 0.010 0.000 0.199 373 K C -0.085 176.574 176.600 0.099 0.000 1.153 373 K CA 0.157 56.495 56.287 0.086 0.000 0.974 373 K CB 0.921 33.479 32.500 0.097 0.000 0.997 373 K HN 0.176 nan 8.250 nan 0.000 0.547 374 C N 1.649 120.924 119.300 -0.043 0.000 2.271 374 C HA 0.798 5.264 4.460 0.010 0.000 0.323 374 C C 0.079 175.073 174.990 0.007 0.000 1.245 374 C CA -0.597 58.298 59.018 -0.204 0.000 1.548 374 C CB -1.260 26.145 27.740 -0.558 0.000 2.214 374 C HN 0.345 nan 8.230 nan 0.000 0.477 375 F N 0.000 120.063 119.950 0.188 0.000 2.286 375 F HA 0.000 4.533 4.527 0.010 0.000 0.279 375 F CA 0.000 58.135 58.000 0.224 0.000 1.383 375 F CB 0.000 39.242 39.000 0.402 0.000 1.145 375 F HN 0.000 nan 8.300 nan 0.000 0.574