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 1q0b_1_A DATA FIRST_RESID 16 DATA SEQUENCE GKNIQVVVRC RPFNLAERKA SAHSIVECDP VRKEVSVRTG GLADKSSRKT DATA SEQUENCE YTFDMVFGAS TKQIDVYRSV VCPILDEVIM GYNCTIFAYG QTGTGKTFTM DATA SEQUENCE EGERSPNEEY TWEEDPLAGI IPRTLHQIFE KLTDNGTEFS VKVSLLEIYN DATA SEQUENCE EELFDLLNPS SDVSERLQMF DDPRNKRGVI IKGLEEITVH NKDEVYQILE DATA SEQUENCE KGAAKRTTAA TLMNAYSSRS HSVFSVTIHM KETTIDGEEL VKIGKLNLVD DATA SEQUENCE LAGSENXXXX XXXXXXXXXX XXINQSLLTL GRVITALVER TPHVPYRESK DATA SEQUENCE LTRILQDSLG GRTRTSIIAT ISPASLNLEE TLSTLEYAHR AKNILNK 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 16 G HA2 0.000 nan 3.960 nan 0.000 0.244 16 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 16 G C 0.000 174.884 174.900 -0.026 0.000 0.946 16 G CA 0.000 45.088 45.100 -0.020 0.000 0.502 17 K N 1.274 121.659 120.400 -0.025 0.000 2.553 17 K HA 0.374 4.694 4.320 0.000 0.000 0.250 17 K C -1.287 175.301 176.600 -0.020 0.000 0.953 17 K CA -0.719 55.552 56.287 -0.028 0.000 0.800 17 K CB 1.293 33.769 32.500 -0.039 0.000 1.243 17 K HN 0.154 nan 8.250 nan 0.000 0.435 18 N N 3.696 122.384 118.700 -0.021 0.000 2.518 18 N HA 0.117 4.857 4.740 0.000 0.000 0.266 18 N C 0.095 175.601 175.510 -0.007 0.000 1.196 18 N CA 0.133 53.172 53.050 -0.020 0.000 0.947 18 N CB 0.684 39.153 38.487 -0.029 0.000 1.098 18 N HN 0.516 nan 8.380 nan 0.000 0.450 19 I N 2.037 122.607 120.570 -0.000 0.000 2.618 19 I HA -0.099 4.071 4.170 0.000 0.000 0.284 19 I C 0.903 177.037 176.117 0.027 0.000 1.146 19 I CA 0.393 61.708 61.300 0.024 0.000 1.425 19 I CB 0.323 38.341 38.000 0.030 0.000 1.383 19 I HN 0.213 nan 8.210 nan 0.000 0.562 20 Q N 5.190 125.016 119.800 0.044 0.000 2.256 20 Q HA 0.441 4.782 4.340 0.000 0.000 0.254 20 Q C -1.033 175.018 176.000 0.085 0.000 0.916 20 Q CA -0.519 55.317 55.803 0.055 0.000 0.932 20 Q CB 2.188 30.954 28.738 0.046 0.000 1.207 20 Q HN 0.413 nan 8.270 nan 0.000 0.426 21 V N 3.378 123.360 119.914 0.113 0.000 2.495 21 V HA 0.500 4.620 4.120 0.000 0.000 0.298 21 V C -0.231 175.947 176.094 0.140 0.000 1.031 21 V CA -0.774 61.613 62.300 0.145 0.000 0.871 21 V CB 1.628 33.586 31.823 0.226 0.000 0.988 21 V HN 0.607 nan 8.190 nan 0.000 0.432 22 V N 3.139 123.090 119.914 0.063 0.000 2.823 22 V HA 0.864 4.984 4.120 0.000 0.000 0.312 22 V C -0.704 175.328 176.094 -0.104 0.000 1.072 22 V CA -0.709 61.606 62.300 0.026 0.000 0.937 22 V CB 2.022 33.937 31.823 0.153 0.000 1.013 22 V HN 0.479 nan 8.190 nan 0.000 0.430 23 V N 4.186 123.983 119.914 -0.194 0.000 2.555 23 V HA 0.666 4.786 4.120 0.000 0.000 0.302 23 V C -0.030 176.066 176.094 0.004 0.000 1.038 23 V CA -0.613 61.543 62.300 -0.241 0.000 0.887 23 V CB 1.745 33.253 31.823 -0.524 0.000 0.991 23 V HN 1.054 nan 8.190 nan 0.000 0.434 24 R N 3.104 123.622 120.500 0.030 0.000 2.476 24 R HA 0.561 4.901 4.340 0.000 0.000 0.305 24 R C -1.199 175.111 176.300 0.017 0.000 0.965 24 R CA -0.333 55.826 56.100 0.099 0.000 0.867 24 R CB 1.413 31.775 30.300 0.104 0.000 1.176 24 R HN 0.798 nan 8.270 nan 0.000 0.447 25 C N 5.629 124.935 119.300 0.010 0.000 2.330 25 C HA 0.534 4.994 4.460 0.000 0.000 0.344 25 C C 0.404 175.350 174.990 -0.073 0.000 1.273 25 C CA -0.660 58.328 59.018 -0.051 0.000 1.879 25 C CB 0.217 27.922 27.740 -0.058 0.000 2.376 25 C HN 0.992 nan 8.230 nan 0.000 0.534 26 R N 6.967 127.390 120.500 -0.129 0.000 2.528 26 R HA 0.721 5.061 4.340 0.000 0.000 0.271 26 R C -2.575 173.590 176.300 -0.224 0.000 1.056 26 R CA -0.998 55.001 56.100 -0.168 0.000 1.117 26 R CB 0.345 30.527 30.300 -0.196 0.000 1.085 26 R HN 0.537 nan 8.270 nan 0.000 0.530 27 P HA 0.107 nan 4.420 nan 0.000 0.279 27 P C -0.852 176.324 177.300 -0.208 0.000 1.276 27 P CA -0.475 62.518 63.100 -0.178 0.000 0.801 27 P CB 0.499 32.154 31.700 -0.075 0.000 1.127 28 F N 0.596 120.515 119.950 -0.052 0.000 2.459 28 F HA 0.097 4.624 4.527 0.000 0.000 0.346 28 F C 1.666 177.434 175.800 -0.054 0.000 1.128 28 F CA 0.259 58.230 58.000 -0.050 0.000 1.268 28 F CB 0.149 39.129 39.000 -0.034 0.000 1.161 28 F HN 0.366 nan 8.300 nan 0.000 0.583 29 N N 1.361 120.154 118.700 0.154 0.000 2.476 29 N HA 0.193 4.933 4.740 0.000 0.000 0.287 29 N C 0.627 176.178 175.510 0.067 0.000 1.262 29 N CA -0.664 52.423 53.050 0.062 0.000 0.980 29 N CB 0.277 38.777 38.487 0.023 0.000 1.163 29 N HN 0.341 nan 8.380 nan 0.000 0.592 30 L N -0.749 120.494 121.223 0.033 0.000 1.970 30 L HA -0.155 4.185 4.340 0.000 0.000 0.212 30 L C 2.378 179.259 176.870 0.018 0.000 1.071 30 L CA 2.413 57.266 54.840 0.022 0.000 0.751 30 L CB -1.983 40.084 42.059 0.014 0.000 0.889 30 L HN 0.854 nan 8.230 nan 0.000 0.432 31 A N -0.569 122.263 122.820 0.020 0.000 1.986 31 A HA -0.233 4.087 4.320 0.000 0.000 0.220 31 A C 2.131 179.723 177.584 0.013 0.000 1.171 31 A CA 1.851 53.897 52.037 0.015 0.000 0.640 31 A CB -0.408 18.602 19.000 0.017 0.000 0.811 31 A HN 0.580 nan 8.150 nan 0.000 0.451 32 E N -1.218 119.005 120.200 0.038 0.000 2.122 32 E HA -0.082 4.268 4.350 0.000 0.000 0.190 32 E C 2.275 178.813 176.600 -0.103 0.000 0.977 32 E CA 0.579 56.993 56.400 0.023 0.000 0.820 32 E CB -0.132 29.706 29.700 0.230 0.000 0.770 32 E HN 0.636 nan 8.360 nan 0.000 0.462 33 R N 2.169 122.637 120.500 -0.053 0.000 2.073 33 R HA -0.170 4.170 4.340 0.000 0.000 0.234 33 R C 2.275 178.525 176.300 -0.084 0.000 1.134 33 R CA 1.970 58.015 56.100 -0.091 0.000 0.952 33 R CB -0.108 30.180 30.300 -0.019 0.000 0.850 33 R HN 0.048 nan 8.270 nan 0.000 0.433 34 K N -0.373 120.000 120.400 -0.046 0.000 2.147 34 K HA -0.049 4.271 4.320 0.000 0.000 0.205 34 K C 1.625 178.198 176.600 -0.045 0.000 1.049 34 K CA 1.541 57.806 56.287 -0.036 0.000 0.936 34 K CB -0.213 32.276 32.500 -0.019 0.000 0.722 34 K HN 0.175 nan 8.250 nan 0.000 0.446 35 A N 1.346 124.133 122.820 -0.056 0.000 2.238 35 A HA 0.060 4.380 4.320 0.000 0.000 0.208 35 A C 0.883 178.423 177.584 -0.074 0.000 1.177 35 A CA 0.519 52.526 52.037 -0.051 0.000 0.804 35 A CB -0.399 18.578 19.000 -0.038 0.000 0.823 35 A HN 0.422 nan 8.150 nan 0.000 0.482 36 S N -1.826 113.810 115.700 -0.108 0.000 3.628 36 S HA -0.137 4.333 4.470 0.000 0.000 0.373 36 S C 0.378 174.890 174.600 -0.148 0.000 0.968 36 S CA 0.372 58.499 58.200 -0.123 0.000 1.215 36 S CB -2.007 61.152 63.200 -0.068 0.000 0.912 36 S HN 1.859 nan 8.310 nan 0.000 0.495 37 A N 3.292 125.932 122.820 -0.300 0.000 2.425 37 A HA 0.526 4.846 4.320 0.000 0.000 0.249 37 A C 0.347 177.710 177.584 -0.368 0.000 1.084 37 A CA 0.066 51.905 52.037 -0.330 0.000 0.781 37 A CB 0.181 18.870 19.000 -0.520 0.000 1.019 37 A HN 0.936 nan 8.150 nan 0.000 0.490 38 H N 1.249 120.217 119.070 -0.171 0.000 2.488 38 H HA 0.497 5.053 4.556 0.000 0.000 0.322 38 H C -0.138 175.298 175.328 0.180 0.000 1.078 38 H CA -0.189 55.842 56.048 -0.030 0.000 1.260 38 H CB 0.846 30.610 29.762 0.002 0.000 1.425 38 H HN 0.443 nan 8.280 nan 0.000 0.471 39 S N 3.054 118.922 115.700 0.280 0.000 2.549 39 S HA 0.139 4.610 4.470 0.000 0.000 0.279 39 S C 1.440 176.106 174.600 0.111 0.000 1.321 39 S CA -0.700 57.691 58.200 0.319 0.000 1.054 39 S CB -0.240 63.149 63.200 0.315 0.000 0.899 39 S HN 0.704 nan 8.310 nan 0.000 0.497 40 I N 2.560 123.151 120.570 0.036 0.000 3.928 40 I HA 0.441 4.611 4.170 0.000 0.000 0.335 40 I C -0.632 175.513 176.117 0.047 0.000 1.325 40 I CA -0.367 60.960 61.300 0.045 0.000 1.107 40 I CB 0.347 38.359 38.000 0.020 0.000 1.014 40 I HN 0.217 nan 8.210 nan 0.000 0.400 41 V N 1.829 121.761 119.914 0.031 0.000 2.495 41 V HA 0.433 4.553 4.120 0.000 0.000 0.298 41 V C -0.462 175.656 176.094 0.040 0.000 1.031 41 V CA -0.394 61.922 62.300 0.026 0.000 0.871 41 V CB 1.812 33.623 31.823 -0.019 0.000 0.988 41 V HN 0.261 nan 8.190 nan 0.000 0.432 42 E N 2.890 123.122 120.200 0.053 0.000 2.224 42 E HA 0.495 4.845 4.350 0.000 0.000 0.265 42 E C -1.487 175.146 176.600 0.055 0.000 0.878 42 E CA -0.473 55.959 56.400 0.054 0.000 0.759 42 E CB 1.952 31.687 29.700 0.057 0.000 1.164 42 E HN 0.648 nan 8.360 nan 0.000 0.414 43 C N 1.979 121.307 119.300 0.047 0.000 2.355 43 C HA 0.415 4.875 4.460 0.000 0.000 0.332 43 C C -0.175 174.838 174.990 0.037 0.000 1.255 43 C CA -0.633 58.412 59.018 0.045 0.000 1.792 43 C CB 0.599 28.361 27.740 0.037 0.000 2.300 43 C HN 0.706 nan 8.230 nan 0.000 0.515 44 D N 2.587 123.008 120.400 0.035 0.000 2.412 44 D HA 0.331 4.971 4.640 0.000 0.000 0.276 44 D C -1.748 174.554 176.300 0.003 0.000 1.196 44 D CA -1.746 52.268 54.000 0.023 0.000 0.905 44 D CB 1.063 41.880 40.800 0.028 0.000 1.081 44 D HN 0.138 nan 8.370 nan 0.000 0.502 45 P HA -0.209 nan 4.420 nan 0.000 0.216 45 P C 1.651 178.920 177.300 -0.052 0.000 1.157 45 P CA 0.545 63.601 63.100 -0.073 0.000 0.880 45 P CB 0.372 32.025 31.700 -0.079 0.000 0.791 46 V N -0.212 119.688 119.914 -0.023 0.000 2.392 46 V HA -0.247 3.873 4.120 0.000 0.000 0.249 46 V C 1.963 178.050 176.094 -0.010 0.000 1.059 46 V CA 1.963 64.254 62.300 -0.014 0.000 1.051 46 V CB -0.643 31.179 31.823 -0.002 0.000 0.658 46 V HN 0.051 nan 8.190 nan 0.000 0.455 47 R N -0.793 119.705 120.500 -0.003 0.000 2.317 47 R HA 0.193 4.534 4.340 0.000 0.000 0.208 47 R C 0.689 176.997 176.300 0.013 0.000 0.914 47 R CA -0.017 56.085 56.100 0.004 0.000 1.060 47 R CB 0.046 30.351 30.300 0.009 0.000 1.015 47 R HN 0.464 nan 8.270 nan 0.000 0.498 48 K N 1.117 121.522 120.400 0.007 0.000 3.035 48 K HA -0.221 4.099 4.320 0.000 0.000 0.262 48 K C -0.907 175.754 176.600 0.101 0.000 1.024 48 K CA 1.042 57.348 56.287 0.031 0.000 0.748 48 K CB -1.178 31.340 32.500 0.031 0.000 1.247 48 K HN 0.401 nan 8.250 nan 0.000 0.482 49 E N 0.253 120.507 120.200 0.091 0.000 2.244 49 E HA 0.517 4.867 4.350 0.000 0.000 0.266 49 E C -0.401 176.296 176.600 0.161 0.000 0.914 49 E CA -1.063 55.417 56.400 0.133 0.000 0.794 49 E CB 2.327 32.071 29.700 0.072 0.000 1.210 49 E HN 0.121 nan 8.360 nan 0.000 0.414 50 V N -1.126 118.932 119.914 0.240 0.000 2.588 50 V HA 0.675 4.795 4.120 0.000 0.000 0.304 50 V C -0.540 175.690 176.094 0.227 0.000 1.042 50 V CA -0.659 61.772 62.300 0.218 0.000 0.877 50 V CB 1.677 33.651 31.823 0.252 0.000 0.996 50 V HN 0.535 nan 8.190 nan 0.000 0.425 51 S N 3.247 119.037 115.700 0.150 0.000 2.473 51 S HA 0.853 5.323 4.470 0.000 0.000 0.307 51 S C -0.813 173.861 174.600 0.124 0.000 1.094 51 S CA -0.442 57.835 58.200 0.128 0.000 1.070 51 S CB 1.594 64.839 63.200 0.075 0.000 1.019 51 S HN 0.971 nan 8.310 nan 0.000 0.480 52 V N 5.401 125.398 119.914 0.140 0.000 2.540 52 V HA 0.524 4.644 4.120 0.000 0.000 0.302 52 V C 0.191 176.340 176.094 0.091 0.000 1.035 52 V CA -0.974 61.396 62.300 0.116 0.000 0.873 52 V CB 1.626 33.538 31.823 0.148 0.000 0.992 52 V HN 0.890 nan 8.190 nan 0.000 0.428 53 R N 2.376 122.923 120.500 0.078 0.000 2.291 53 R HA 0.188 4.528 4.340 0.000 0.000 0.333 53 R C 1.112 177.455 176.300 0.071 0.000 1.082 53 R CA 0.429 56.574 56.100 0.074 0.000 0.948 53 R CB 0.717 31.070 30.300 0.088 0.000 1.009 53 R HN 0.950 nan 8.270 nan 0.000 0.460 54 T N 0.475 115.067 114.554 0.064 0.000 3.129 54 T HA 0.260 4.610 4.350 0.000 0.000 0.251 54 T C 0.633 175.365 174.700 0.053 0.000 1.117 54 T CA 0.172 62.308 62.100 0.060 0.000 1.034 54 T CB 0.474 69.375 68.868 0.055 0.000 0.968 54 T HN 0.598 nan 8.240 nan 0.000 0.526 55 G N -1.412 107.421 108.800 0.056 0.000 2.405 55 G HA2 0.565 4.525 3.960 0.000 0.000 0.303 55 G HA3 0.565 4.525 3.960 0.000 0.000 0.303 55 G C -0.126 174.805 174.900 0.052 0.000 1.644 55 G CA -0.122 45.010 45.100 0.053 0.000 0.899 55 G HN 1.115 nan 8.290 nan 0.000 0.667 56 G N -0.719 108.113 108.800 0.053 0.000 2.512 56 G HA2 0.383 4.343 3.960 0.000 0.000 0.210 56 G HA3 0.383 4.343 3.960 0.000 0.000 0.210 56 G C -0.338 174.590 174.900 0.047 0.000 1.295 56 G CA 0.586 45.711 45.100 0.041 0.000 0.934 56 G HN 1.963 nan 8.290 nan 0.000 0.554 57 L N -2.567 118.670 121.223 0.024 0.000 2.216 57 L HA 0.973 5.313 4.340 0.000 0.000 0.260 57 L C 1.898 178.784 176.870 0.025 0.000 1.036 57 L CA 0.096 54.940 54.840 0.007 0.000 0.914 57 L CB 0.461 42.497 42.059 -0.039 0.000 1.501 57 L HN 1.591 nan 8.230 nan 0.000 0.485 58 A N -1.272 121.558 122.820 0.015 0.000 2.208 58 A HA -0.006 4.315 4.320 0.000 0.000 0.209 58 A C 1.519 179.112 177.584 0.015 0.000 1.161 58 A CA 1.039 53.093 52.037 0.028 0.000 0.782 58 A CB -0.832 18.187 19.000 0.032 0.000 0.816 58 A HN 0.913 nan 8.150 nan 0.000 0.477 59 D N -0.124 120.278 120.400 0.003 0.000 2.137 59 D HA -0.009 4.631 4.640 0.000 0.000 0.202 59 D C 0.770 177.073 176.300 0.005 0.000 0.970 59 D CA 1.363 55.364 54.000 0.001 0.000 0.837 59 D CB 0.129 40.926 40.800 -0.006 0.000 0.981 59 D HN 0.536 nan 8.370 nan 0.000 0.475 60 K N -0.937 119.468 120.400 0.007 0.000 2.569 60 K HA 0.467 4.788 4.320 0.000 0.000 0.259 60 K C -1.726 174.882 176.600 0.013 0.000 0.932 60 K CA -0.589 55.703 56.287 0.009 0.000 0.833 60 K CB 1.632 34.135 32.500 0.005 0.000 1.340 60 K HN 0.049 nan 8.250 nan 0.000 0.429 61 S N 0.441 116.151 115.700 0.016 0.000 2.656 61 S HA 0.422 4.893 4.470 0.000 0.000 0.265 61 S C -1.092 173.520 174.600 0.019 0.000 1.110 61 S CA -0.780 57.432 58.200 0.021 0.000 0.821 61 S CB 0.549 63.769 63.200 0.033 0.000 1.099 61 S HN 0.960 nan 8.310 nan 0.000 0.471 62 S N 0.274 115.986 115.700 0.021 0.000 2.654 62 S HA 0.896 5.366 4.470 0.000 0.000 0.283 62 S C -0.381 174.232 174.600 0.023 0.000 1.180 62 S CA -0.918 57.291 58.200 0.015 0.000 1.021 62 S CB 0.911 64.119 63.200 0.013 0.000 1.018 62 S HN 0.889 nan 8.310 nan 0.000 0.532 63 R N 0.140 120.648 120.500 0.012 0.000 2.739 63 R HA 0.531 4.871 4.340 0.000 0.000 0.271 63 R C -1.349 174.946 176.300 -0.008 0.000 1.010 63 R CA -0.912 55.200 56.100 0.019 0.000 0.897 63 R CB 2.130 32.444 30.300 0.023 0.000 1.236 63 R HN 0.618 nan 8.270 nan 0.000 0.466 64 K N 1.066 121.469 120.400 0.006 0.000 2.345 64 K HA 0.395 4.715 4.320 0.000 0.000 0.255 64 K C -0.844 175.693 176.600 -0.105 0.000 0.934 64 K CA -0.604 55.631 56.287 -0.086 0.000 0.801 64 K CB 2.392 34.884 32.500 -0.013 0.000 1.137 64 K HN 0.705 nan 8.250 nan 0.000 0.424 65 T N -0.790 113.576 114.554 -0.313 0.000 2.887 65 T HA 0.617 4.967 4.350 0.000 0.000 0.288 65 T C -0.976 173.418 174.700 -0.510 0.000 1.021 65 T CA -0.723 61.256 62.100 -0.202 0.000 1.000 65 T CB 0.670 69.475 68.868 -0.107 0.000 1.034 65 T HN 0.370 nan 8.240 nan 0.000 0.467 66 Y N -0.366 119.892 120.300 -0.069 0.000 2.492 66 Y HA 0.583 5.133 4.550 0.000 0.000 0.346 66 Y C 0.265 176.052 175.900 -0.189 0.000 0.997 66 Y CA -1.021 56.935 58.100 -0.240 0.000 1.025 66 Y CB 2.485 40.833 38.460 -0.187 0.000 1.263 66 Y HN 0.730 nan 8.280 nan 0.000 0.454 67 T N 3.842 118.295 114.554 -0.168 0.000 2.794 67 T HA 0.664 5.014 4.350 0.000 0.000 0.280 67 T C -0.873 173.636 174.700 -0.318 0.000 0.987 67 T CA -0.401 61.645 62.100 -0.091 0.000 0.993 67 T CB 0.351 69.201 68.868 -0.030 0.000 0.939 67 T HN 0.347 nan 8.240 nan 0.000 0.449 68 F N 0.205 120.221 119.950 0.110 0.000 2.782 68 F HA 0.411 4.938 4.527 0.000 0.000 0.366 68 F C 1.510 177.317 175.800 0.012 0.000 1.171 68 F CA -1.035 57.007 58.000 0.069 0.000 1.064 68 F CB 0.953 39.990 39.000 0.062 0.000 1.449 68 F HN 0.434 nan 8.300 nan 0.000 0.520 69 D N 0.016 120.551 120.400 0.227 0.000 2.194 69 D HA 0.058 4.698 4.640 0.000 0.000 0.204 69 D C 0.116 176.444 176.300 0.047 0.000 0.964 69 D CA 1.660 55.717 54.000 0.096 0.000 0.846 69 D CB 0.412 41.259 40.800 0.078 0.000 0.962 69 D HN 0.205 nan 8.370 nan 0.000 0.490 70 M N 0.201 119.824 119.600 0.039 0.000 2.413 70 M HA 0.249 4.729 4.480 0.000 0.000 0.287 70 M C -1.532 174.645 176.300 -0.206 0.000 1.186 70 M CA -0.616 54.598 55.300 -0.143 0.000 0.927 70 M CB 3.813 36.294 32.600 -0.198 0.000 1.715 70 M HN -0.327 nan 8.290 nan 0.000 0.478 71 V N 2.954 122.645 119.914 -0.372 0.000 2.588 71 V HA 0.746 4.866 4.120 0.000 0.000 0.304 71 V C -2.127 173.675 176.094 -0.486 0.000 1.042 71 V CA -0.298 61.836 62.300 -0.276 0.000 0.877 71 V CB 2.013 33.799 31.823 -0.062 0.000 0.996 71 V HN 0.708 nan 8.190 nan 0.000 0.425 72 F N 4.922 124.873 119.950 0.001 0.000 2.507 72 F HA 0.808 5.335 4.527 0.000 0.000 0.328 72 F C 0.888 176.684 175.800 -0.006 0.000 1.136 72 F CA -0.092 57.910 58.000 0.004 0.000 0.930 72 F CB 2.112 41.115 39.000 0.006 0.000 1.166 72 F HN 0.721 nan 8.300 nan 0.000 0.436 73 G N 0.845 109.748 108.800 0.172 0.000 2.543 73 G HA2 0.450 4.410 3.960 0.000 0.000 0.290 73 G HA3 0.450 4.410 3.960 0.000 0.000 0.290 73 G C 0.869 175.811 174.900 0.069 0.000 1.310 73 G CA -0.203 44.950 45.100 0.088 0.000 1.025 73 G HN 0.819 nan 8.290 nan 0.000 0.502 74 A N -0.614 122.217 122.820 0.019 0.000 2.076 74 A HA -0.032 4.289 4.320 0.000 0.000 0.220 74 A C 2.445 180.037 177.584 0.013 0.000 1.160 74 A CA 2.414 54.443 52.037 -0.012 0.000 0.653 74 A CB -0.580 18.395 19.000 -0.042 0.000 0.801 74 A HN 1.187 nan 8.150 nan 0.000 0.455 75 S N -1.072 114.653 115.700 0.042 0.000 2.603 75 S HA 0.049 4.519 4.470 0.000 0.000 0.220 75 S C 0.603 175.236 174.600 0.056 0.000 0.967 75 S CA 0.455 58.683 58.200 0.046 0.000 0.920 75 S CB -0.731 62.501 63.200 0.053 0.000 0.773 75 S HN 0.333 nan 8.310 nan 0.000 0.529 76 T N 3.509 118.105 114.554 0.071 0.000 2.817 76 T HA 0.318 4.668 4.350 0.000 0.000 0.295 76 T C -0.028 174.685 174.700 0.021 0.000 0.958 76 T CA -0.044 62.093 62.100 0.061 0.000 1.157 76 T CB 0.544 69.457 68.868 0.075 0.000 0.898 76 T HN 0.192 nan 8.240 nan 0.000 0.536 77 K N 2.280 122.685 120.400 0.008 0.000 2.090 77 K HA 0.291 4.612 4.320 0.000 0.000 0.249 77 K C 1.616 178.200 176.600 -0.027 0.000 0.995 77 K CA -0.703 55.593 56.287 0.015 0.000 0.914 77 K CB 0.505 33.008 32.500 0.006 0.000 1.057 77 K HN 0.324 nan 8.250 nan 0.000 0.462 78 Q N 0.627 120.417 119.800 -0.016 0.000 2.112 78 Q HA -0.198 4.142 4.340 0.000 0.000 0.206 78 Q C 1.842 177.802 176.000 -0.067 0.000 0.987 78 Q CA 1.526 57.283 55.803 -0.076 0.000 0.858 78 Q CB -0.297 28.356 28.738 -0.142 0.000 0.905 78 Q HN 0.661 nan 8.270 nan 0.000 0.420 79 I N 1.064 121.598 120.570 -0.060 0.000 2.394 79 I HA -0.255 3.915 4.170 0.000 0.000 0.251 79 I C 1.120 177.242 176.117 0.007 0.000 1.136 79 I CA 1.105 62.389 61.300 -0.027 0.000 1.425 79 I CB 0.046 38.015 38.000 -0.052 0.000 1.079 79 I HN 0.048 nan 8.210 nan 0.000 0.425 80 D N 0.241 120.618 120.400 -0.038 0.000 2.117 80 D HA -0.150 4.490 4.640 0.000 0.000 0.198 80 D C 2.322 178.527 176.300 -0.159 0.000 0.982 80 D CA 1.287 55.258 54.000 -0.048 0.000 0.828 80 D CB -0.267 40.503 40.800 -0.049 0.000 0.967 80 D HN 0.252 nan 8.370 nan 0.000 0.464 81 V N 0.507 120.242 119.914 -0.298 0.000 2.358 81 V HA -0.251 3.869 4.120 0.000 0.000 0.246 81 V C 2.191 178.197 176.094 -0.147 0.000 1.047 81 V CA 1.277 63.333 62.300 -0.407 0.000 1.035 81 V CB -0.608 31.001 31.823 -0.357 0.000 0.658 81 V HN 0.166 nan 8.190 nan 0.000 0.452 82 Y N 1.172 121.388 120.300 -0.139 0.000 2.145 82 Y HA -0.219 4.331 4.550 0.000 0.000 0.286 82 Y C 2.759 178.635 175.900 -0.040 0.000 1.145 82 Y CA 1.831 59.883 58.100 -0.080 0.000 1.148 82 Y CB -0.148 38.266 38.460 -0.078 0.000 0.981 82 Y HN 0.072 nan 8.280 nan 0.000 0.507 83 R N -0.819 119.751 120.500 0.115 0.000 2.096 83 R HA -0.135 4.206 4.340 0.000 0.000 0.235 83 R C 2.358 178.663 176.300 0.009 0.000 1.127 83 R CA 1.706 57.850 56.100 0.075 0.000 0.968 83 R CB -0.357 30.002 30.300 0.098 0.000 0.861 83 R HN 0.223 nan 8.270 nan 0.000 0.440 84 S N -0.566 115.156 115.700 0.037 0.000 2.439 84 S HA -0.009 4.462 4.470 0.000 0.000 0.224 84 S C 1.736 176.376 174.600 0.066 0.000 1.029 84 S CA 0.694 58.953 58.200 0.100 0.000 0.946 84 S CB 0.562 63.933 63.200 0.286 0.000 0.797 84 S HN 0.190 nan 8.310 nan 0.000 0.504 85 V N 0.556 120.471 119.914 0.002 0.000 2.911 85 V HA 0.124 4.244 4.120 0.000 0.000 0.237 85 V C 1.810 177.826 176.094 -0.129 0.000 1.156 85 V CA 0.606 62.896 62.300 -0.015 0.000 1.180 85 V CB 0.008 31.857 31.823 0.043 0.000 0.932 85 V HN 0.285 nan 8.190 nan 0.000 0.483 86 V N -0.192 119.554 119.914 -0.280 0.000 2.323 86 V HA -0.232 3.888 4.120 0.000 0.000 0.244 86 V C 2.665 178.474 176.094 -0.476 0.000 1.041 86 V CA 2.178 64.220 62.300 -0.429 0.000 1.025 86 V CB -0.937 30.458 31.823 -0.713 0.000 0.656 86 V HN 0.752 nan 8.190 nan 0.000 0.451 87 C N 1.249 120.184 119.300 -0.608 0.000 2.376 87 C HA -0.129 4.331 4.460 0.000 0.000 0.275 87 C C 0.646 175.547 174.990 -0.149 0.000 1.200 87 C CA 2.067 60.889 59.018 -0.327 0.000 1.756 87 C CB -1.642 25.999 27.740 -0.165 0.000 2.050 87 C HN 0.443 nan 8.230 nan 0.000 0.460 88 P HA -0.070 nan 4.420 nan 0.000 0.215 88 P C 1.524 178.787 177.300 -0.060 0.000 1.153 88 P CA 1.623 64.686 63.100 -0.063 0.000 0.853 88 P CB -0.181 31.492 31.700 -0.046 0.000 0.788 89 I N -1.642 118.881 120.570 -0.079 0.000 2.252 89 I HA -0.192 3.978 4.170 0.000 0.000 0.245 89 I C 2.169 178.258 176.117 -0.047 0.000 1.102 89 I CA 0.874 62.139 61.300 -0.058 0.000 1.385 89 I CB -0.576 37.387 38.000 -0.061 0.000 1.064 89 I HN -0.068 nan 8.210 nan 0.000 0.414 90 L N 0.844 122.026 121.223 -0.069 0.000 2.083 90 L HA -0.226 4.114 4.340 0.000 0.000 0.209 90 L C 1.947 178.805 176.870 -0.021 0.000 1.083 90 L CA 1.960 56.778 54.840 -0.037 0.000 0.752 90 L CB -0.829 41.213 42.059 -0.028 0.000 0.899 90 L HN 0.192 nan 8.230 nan 0.000 0.433 91 D N -0.414 119.973 120.400 -0.022 0.000 2.144 91 D HA -0.187 4.453 4.640 0.000 0.000 0.199 91 D C 2.040 178.352 176.300 0.019 0.000 0.984 91 D CA 1.208 55.205 54.000 -0.006 0.000 0.834 91 D CB 0.067 40.863 40.800 -0.007 0.000 0.955 91 D HN 0.532 nan 8.370 nan 0.000 0.465 92 E N 0.318 120.531 120.200 0.022 0.000 2.072 92 E HA -0.098 4.252 4.350 0.000 0.000 0.191 92 E C 2.344 179.023 176.600 0.133 0.000 0.985 92 E CA 0.454 56.898 56.400 0.073 0.000 0.801 92 E CB 0.166 29.869 29.700 0.005 0.000 0.750 92 E HN 0.109 nan 8.360 nan 0.000 0.452 93 V N 1.708 121.658 119.914 0.061 0.000 2.343 93 V HA -0.246 3.874 4.120 0.000 0.000 0.247 93 V C 2.279 178.376 176.094 0.006 0.000 1.051 93 V CA 1.431 63.756 62.300 0.041 0.000 1.036 93 V CB -0.371 31.454 31.823 0.004 0.000 0.654 93 V HN 0.267 nan 8.190 nan 0.000 0.451 94 I N -0.704 119.859 120.570 -0.011 0.000 2.756 94 I HA -0.234 3.937 4.170 0.000 0.000 0.262 94 I C 2.193 178.291 176.117 -0.031 0.000 1.225 94 I CA 1.407 62.681 61.300 -0.044 0.000 1.472 94 I CB -0.218 37.746 38.000 -0.059 0.000 1.094 94 I HN 0.311 nan 8.210 nan 0.000 0.454 95 M N -0.097 119.515 119.600 0.020 0.000 2.659 95 M HA 0.096 4.576 4.480 0.000 0.000 0.243 95 M C 1.196 177.421 176.300 -0.125 0.000 1.111 95 M CA 0.748 56.060 55.300 0.021 0.000 1.070 95 M CB 0.229 32.934 32.600 0.174 0.000 1.525 95 M HN 0.419 nan 8.290 nan 0.000 0.517 96 G N 0.045 108.759 108.800 -0.143 0.000 2.141 96 G HA2 -0.222 3.738 3.960 0.000 0.000 0.195 96 G HA3 -0.222 3.738 3.960 0.000 0.000 0.195 96 G C -0.579 174.079 174.900 -0.402 0.000 1.012 96 G CA -0.609 44.328 45.100 -0.272 0.000 0.696 96 G HN 0.383 nan 8.290 nan 0.000 0.508 97 Y N -0.077 120.195 120.300 -0.046 0.000 2.650 97 Y HA 0.684 5.234 4.550 0.000 0.000 0.331 97 Y C 0.515 176.387 175.900 -0.046 0.000 1.082 97 Y CA -1.328 56.748 58.100 -0.040 0.000 1.171 97 Y CB 1.144 39.585 38.460 -0.031 0.000 1.326 97 Y HN 0.087 nan 8.280 nan 0.000 0.513 98 N N 0.230 119.028 118.700 0.163 0.000 2.399 98 N HA 0.543 5.283 4.740 0.000 0.000 0.295 98 N C -1.518 174.019 175.510 0.045 0.000 1.048 98 N CA -0.169 52.918 53.050 0.062 0.000 0.886 98 N CB 1.636 40.143 38.487 0.033 0.000 1.185 98 N HN 0.466 nan 8.380 nan 0.000 0.487 99 C N 0.228 119.536 119.300 0.013 0.000 2.898 99 C HA 0.691 5.151 4.460 0.000 0.000 0.304 99 C C -0.118 174.850 174.990 -0.037 0.000 1.237 99 C CA -0.475 58.539 59.018 -0.006 0.000 1.529 99 C CB 2.076 29.812 27.740 -0.006 0.000 2.021 99 C HN 0.628 nan 8.230 nan 0.000 0.474 100 T N 2.302 116.822 114.554 -0.057 0.000 2.916 100 T HA 0.665 5.015 4.350 0.000 0.000 0.298 100 T C -1.056 173.559 174.700 -0.141 0.000 1.031 100 T CA -0.227 61.782 62.100 -0.151 0.000 0.993 100 T CB 0.988 69.716 68.868 -0.234 0.000 1.045 100 T HN 0.483 nan 8.240 nan 0.000 0.454 101 I N 2.996 123.451 120.570 -0.192 0.000 2.447 101 I HA 0.469 4.639 4.170 0.000 0.000 0.287 101 I C -1.106 174.937 176.117 -0.123 0.000 1.023 101 I CA -0.737 60.517 61.300 -0.076 0.000 1.083 101 I CB 1.409 39.396 38.000 -0.021 0.000 1.245 101 I HN 0.490 nan 8.210 nan 0.000 0.434 102 F N 4.127 124.124 119.950 0.077 0.000 2.425 102 F HA 0.706 5.233 4.527 0.000 0.000 0.331 102 F C 0.557 176.421 175.800 0.106 0.000 1.085 102 F CA -0.566 57.496 58.000 0.103 0.000 1.028 102 F CB 1.757 40.834 39.000 0.128 0.000 1.177 102 F HN 0.404 nan 8.300 nan 0.000 0.487 103 A N 3.195 126.207 122.820 0.320 0.000 2.304 103 A HA 0.613 4.934 4.320 0.000 0.000 0.314 103 A C -1.997 175.729 177.584 0.236 0.000 1.187 103 A CA -0.511 51.653 52.037 0.212 0.000 0.810 103 A CB 0.328 19.403 19.000 0.125 0.000 1.183 103 A HN 0.709 nan 8.150 nan 0.000 0.487 104 Y N 1.759 122.096 120.300 0.062 0.000 2.425 104 Y HA 0.671 5.221 4.550 0.000 0.000 0.344 104 Y C 0.208 176.072 175.900 -0.061 0.000 0.969 104 Y CA 0.329 58.421 58.100 -0.013 0.000 1.052 104 Y CB 2.047 40.480 38.460 -0.046 0.000 1.215 104 Y HN 1.354 nan 8.280 nan 0.000 0.451 105 G N 4.222 112.661 108.800 -0.602 0.000 2.336 105 G HA2 0.126 4.086 3.960 0.000 0.000 0.300 105 G HA3 0.126 4.086 3.960 0.000 0.000 0.300 105 G C -1.999 172.681 174.900 -0.367 0.000 1.375 105 G CA -1.116 43.766 45.100 -0.362 0.000 0.885 105 G HN 0.799 nan 8.290 nan 0.000 0.599 106 Q N -0.007 119.655 119.800 -0.231 0.000 2.392 106 Q HA 0.422 4.762 4.340 0.000 0.000 0.262 106 Q C 0.233 176.149 176.000 -0.140 0.000 1.003 106 Q CA 0.162 55.857 55.803 -0.179 0.000 0.888 106 Q CB 0.370 29.037 28.738 -0.118 0.000 1.260 106 Q HN 0.497 nan 8.270 nan 0.000 0.435 107 T N 2.661 117.141 114.554 -0.124 0.000 2.908 107 T HA 0.266 4.616 4.350 0.000 0.000 0.301 107 T C 0.823 175.482 174.700 -0.069 0.000 1.019 107 T CA 1.077 63.122 62.100 -0.091 0.000 1.152 107 T CB 0.156 68.978 68.868 -0.077 0.000 0.966 107 T HN 0.956 nan 8.240 nan 0.000 0.540 108 G N 2.497 111.264 108.800 -0.056 0.000 2.141 108 G HA2 -0.292 3.668 3.960 0.000 0.000 0.231 108 G HA3 -0.292 3.668 3.960 0.000 0.000 0.231 108 G C 0.798 175.659 174.900 -0.065 0.000 0.984 108 G CA 0.536 45.606 45.100 -0.050 0.000 0.660 108 G HN 0.969 nan 8.290 nan 0.000 0.525 109 T N -2.837 111.677 114.554 -0.067 0.000 3.022 109 T HA 0.492 4.842 4.350 0.000 0.000 0.250 109 T C 1.942 176.609 174.700 -0.056 0.000 1.060 109 T CA 1.468 63.523 62.100 -0.075 0.000 1.013 109 T CB 0.829 69.650 68.868 -0.077 0.000 0.982 109 T HN 2.083 nan 8.240 nan 0.000 0.508 110 G N 1.352 110.141 108.800 -0.018 0.000 2.151 110 G HA2 -0.166 3.795 3.960 0.000 0.000 0.140 110 G HA3 -0.166 3.795 3.960 0.000 0.000 0.140 110 G C 0.689 175.648 174.900 0.099 0.000 1.020 110 G CA 0.099 45.232 45.100 0.055 0.000 0.688 110 G HN 0.437 nan 8.290 nan 0.000 0.500 111 K N -0.157 120.271 120.400 0.047 0.000 2.002 111 K HA -0.062 4.258 4.320 0.000 0.000 0.209 111 K C 2.509 179.146 176.600 0.061 0.000 1.048 111 K CA 1.928 58.242 56.287 0.045 0.000 0.930 111 K CB -0.280 32.225 32.500 0.009 0.000 0.714 111 K HN 0.280 nan 8.250 nan 0.000 0.438 112 T N 1.028 115.620 114.554 0.063 0.000 2.821 112 T HA -0.119 4.231 4.350 0.000 0.000 0.267 112 T C 1.473 176.211 174.700 0.063 0.000 1.046 112 T CA 0.951 63.084 62.100 0.055 0.000 1.139 112 T CB -0.299 68.602 68.868 0.055 0.000 0.871 112 T HN 0.174 nan 8.240 nan 0.000 0.454 113 F N 2.062 122.002 119.950 -0.017 0.000 2.126 113 F HA -0.163 4.364 4.527 0.000 0.000 0.299 113 F C 2.398 178.183 175.800 -0.025 0.000 1.096 113 F CA 1.333 59.321 58.000 -0.020 0.000 1.255 113 F CB -0.652 38.333 39.000 -0.025 0.000 0.997 113 F HN 0.057 nan 8.300 nan 0.000 0.479 114 T N 0.731 115.324 114.554 0.065 0.000 2.770 114 T HA -0.134 4.217 4.350 0.000 0.000 0.263 114 T C 2.002 176.652 174.700 -0.083 0.000 1.039 114 T CA 1.563 63.650 62.100 -0.022 0.000 1.142 114 T CB -0.115 68.785 68.868 0.053 0.000 0.868 114 T HN 0.125 nan 8.240 nan 0.000 0.435 115 M N 0.939 120.513 119.600 -0.044 0.000 2.200 115 M HA 0.095 4.575 4.480 0.000 0.000 0.265 115 M C 1.895 178.133 176.300 -0.104 0.000 1.066 115 M CA 1.473 56.741 55.300 -0.053 0.000 1.127 115 M CB -0.776 31.816 32.600 -0.012 0.000 1.379 115 M HN 0.359 nan 8.290 nan 0.000 0.420 116 E N -0.756 119.375 120.200 -0.115 0.000 2.306 116 E HA 0.344 4.694 4.350 0.000 0.000 0.201 116 E C 0.969 177.463 176.600 -0.177 0.000 0.874 116 E CA 0.363 56.684 56.400 -0.133 0.000 0.972 116 E CB 0.520 30.171 29.700 -0.082 0.000 0.957 116 E HN 0.462 nan 8.360 nan 0.000 0.492 117 G N 2.087 110.721 108.800 -0.277 0.000 2.681 117 G HA2 -0.232 3.728 3.960 0.000 0.000 0.220 117 G HA3 -0.232 3.728 3.960 0.000 0.000 0.220 117 G C -0.487 174.289 174.900 -0.206 0.000 1.353 117 G CA 0.028 44.849 45.100 -0.465 0.000 0.872 117 G HN 0.289 nan 8.290 nan 0.000 0.557 118 E N -1.440 118.675 120.200 -0.142 0.000 2.435 118 E HA 0.753 5.103 4.350 0.000 0.000 0.272 118 E C -0.818 175.808 176.600 0.044 0.000 1.031 118 E CA -1.340 55.073 56.400 0.021 0.000 0.872 118 E CB 1.050 30.821 29.700 0.119 0.000 1.588 118 E HN 0.485 nan 8.360 nan 0.000 0.460 119 R N 0.495 121.047 120.500 0.087 0.000 2.428 119 R HA 0.451 4.791 4.340 0.000 0.000 0.294 119 R C -0.464 175.900 176.300 0.105 0.000 1.000 119 R CA -0.834 55.323 56.100 0.096 0.000 0.960 119 R CB 1.392 31.764 30.300 0.120 0.000 1.076 119 R HN 0.501 nan 8.270 nan 0.000 0.475 120 S N 3.786 119.558 115.700 0.120 0.000 2.562 120 S HA 0.200 4.670 4.470 0.000 0.000 0.281 120 S C -1.994 172.685 174.600 0.131 0.000 1.333 120 S CA -0.752 57.539 58.200 0.152 0.000 1.052 120 S CB 0.394 63.755 63.200 0.268 0.000 0.884 120 S HN 0.316 nan 8.310 nan 0.000 0.506 121 P HA 0.150 nan 4.420 nan 0.000 0.269 121 P C 0.229 177.562 177.300 0.055 0.000 1.217 121 P CA 0.137 63.281 63.100 0.073 0.000 0.783 121 P CB 0.190 31.926 31.700 0.060 0.000 0.898 122 N N 0.981 119.705 118.700 0.040 0.000 2.725 122 N HA -0.224 4.516 4.740 0.000 0.000 0.249 122 N C -0.666 174.850 175.510 0.010 0.000 1.103 122 N CA 1.212 54.274 53.050 0.020 0.000 0.707 122 N CB -1.662 36.829 38.487 0.006 0.000 1.043 122 N HN 0.608 nan 8.380 nan 0.000 0.553 123 E N -1.569 118.648 120.200 0.030 0.000 2.328 123 E HA -0.344 4.006 4.350 0.000 0.000 0.233 123 E C 0.636 177.221 176.600 -0.025 0.000 1.219 123 E CA 0.897 57.310 56.400 0.022 0.000 0.717 123 E CB -0.942 28.767 29.700 0.016 0.000 1.210 123 E HN 0.739 nan 8.360 nan 0.000 0.381 124 E N -0.597 119.576 120.200 -0.045 0.000 2.152 124 E HA -0.118 4.232 4.350 0.000 0.000 0.192 124 E C 0.047 176.400 176.600 -0.413 0.000 0.983 124 E CA 1.006 57.258 56.400 -0.246 0.000 0.818 124 E CB 0.322 29.833 29.700 -0.315 0.000 0.758 124 E HN 0.348 nan 8.360 nan 0.000 0.467 125 Y N -0.545 119.734 120.300 -0.035 0.000 2.602 125 Y HA 0.238 4.788 4.550 0.000 0.000 0.342 125 Y C 0.361 176.213 175.900 -0.079 0.000 1.029 125 Y CA -1.051 57.011 58.100 -0.064 0.000 1.080 125 Y CB 1.517 39.931 38.460 -0.078 0.000 1.284 125 Y HN -0.187 nan 8.280 nan 0.000 0.485 126 T N -1.849 112.740 114.554 0.058 0.000 2.849 126 T HA 0.012 4.362 4.350 0.000 0.000 0.284 126 T C 1.058 175.687 174.700 -0.118 0.000 1.004 126 T CA -0.680 61.386 62.100 -0.058 0.000 1.021 126 T CB 0.592 69.374 68.868 -0.144 0.000 1.013 126 T HN 0.944 nan 8.240 nan 0.000 0.527 127 W N 1.269 122.400 121.300 -0.282 0.000 2.392 127 W HA -0.090 4.570 4.660 0.000 0.000 0.279 127 W C 0.955 177.339 176.519 -0.224 0.000 1.225 127 W CA 1.205 58.337 57.345 -0.355 0.000 1.233 127 W CB -0.878 28.141 29.460 -0.735 0.000 1.122 127 W HN 0.811 nan 8.180 nan 0.000 0.561 128 E N 0.792 120.302 120.200 -1.150 0.000 2.268 128 E HA -0.143 4.207 4.350 0.000 0.000 0.195 128 E C 1.354 177.561 176.600 -0.656 0.000 0.995 128 E CA 1.305 57.006 56.400 -1.164 0.000 0.836 128 E CB -0.126 28.935 29.700 -1.066 0.000 0.763 128 E HN 0.528 nan 8.360 nan 0.000 0.491 129 E N 0.509 120.459 120.200 -0.417 0.000 2.562 129 E HA 0.021 4.372 4.350 0.000 0.000 0.214 129 E C -0.171 176.202 176.600 -0.379 0.000 0.979 129 E CA -0.231 55.983 56.400 -0.310 0.000 1.002 129 E CB 0.505 30.122 29.700 -0.138 0.000 1.048 129 E HN 0.028 nan 8.360 nan 0.000 0.488 130 D N 3.028 123.231 120.400 -0.330 0.000 2.412 130 D HA -0.019 4.621 4.640 0.000 0.000 0.257 130 D C -1.233 174.812 176.300 -0.425 0.000 1.217 130 D CA -1.528 52.224 54.000 -0.413 0.000 0.897 130 D CB 1.198 41.909 40.800 -0.148 0.000 1.132 130 D HN -0.002 nan 8.370 nan 0.000 0.493 131 P HA -0.091 nan 4.420 nan 0.000 0.228 131 P C 1.341 178.519 177.300 -0.203 0.000 1.151 131 P CA 0.573 63.468 63.100 -0.341 0.000 0.770 131 P CB 0.362 31.861 31.700 -0.334 0.000 0.786 132 L N -1.265 119.854 121.223 -0.174 0.000 2.592 132 L HA 0.225 4.565 4.340 0.000 0.000 0.227 132 L C 1.299 178.015 176.870 -0.255 0.000 1.127 132 L CA -0.430 54.332 54.840 -0.131 0.000 0.884 132 L CB -0.506 41.558 42.059 0.009 0.000 1.065 132 L HN -0.137 nan 8.230 nan 0.000 0.457 133 A N 0.553 123.252 122.820 -0.202 0.000 2.531 133 A HA 0.433 4.753 4.320 0.000 0.000 0.236 133 A C 0.792 178.236 177.584 -0.234 0.000 1.062 133 A CA 0.549 52.484 52.037 -0.169 0.000 0.760 133 A CB 0.094 19.031 19.000 -0.106 0.000 0.995 133 A HN 0.283 nan 8.150 nan 0.000 0.501 134 G N 0.070 108.737 108.800 -0.221 0.000 2.606 134 G HA2 0.435 4.395 3.960 0.000 0.000 0.262 134 G HA3 0.435 4.395 3.960 0.000 0.000 0.262 134 G C 0.955 175.796 174.900 -0.098 0.000 1.394 134 G CA -0.292 44.676 45.100 -0.220 0.000 1.044 134 G HN 0.623 nan 8.290 nan 0.000 0.553 135 I N -0.125 120.409 120.570 -0.060 0.000 2.179 135 I HA -0.167 4.003 4.170 0.000 0.000 0.242 135 I C 2.662 178.786 176.117 0.012 0.000 1.088 135 I CA 1.093 62.413 61.300 0.033 0.000 1.357 135 I CB -0.264 37.738 38.000 0.004 0.000 1.051 135 I HN 0.344 nan 8.210 nan 0.000 0.409 136 I N 1.147 121.652 120.570 -0.109 0.000 2.099 136 I HA -0.205 3.965 4.170 0.000 0.000 0.239 136 I C -0.181 175.866 176.117 -0.117 0.000 1.066 136 I CA 1.642 62.804 61.300 -0.230 0.000 1.324 136 I CB -1.935 35.740 38.000 -0.540 0.000 1.037 136 I HN 0.193 nan 8.210 nan 0.000 0.401 137 P HA -0.156 nan 4.420 nan 0.000 0.216 137 P C 1.489 178.906 177.300 0.195 0.000 1.153 137 P CA 1.616 64.778 63.100 0.104 0.000 0.848 137 P CB -0.180 31.607 31.700 0.145 0.000 0.787 138 R N -0.572 119.953 120.500 0.042 0.000 2.081 138 R HA -0.047 4.293 4.340 0.000 0.000 0.235 138 R C 2.518 178.830 176.300 0.020 0.000 1.131 138 R CA 1.887 57.911 56.100 -0.127 0.000 0.960 138 R CB -1.189 28.855 30.300 -0.426 0.000 0.856 138 R HN 0.206 nan 8.270 nan 0.000 0.436 139 T N 1.434 116.111 114.554 0.204 0.000 2.708 139 T HA -0.098 4.252 4.350 0.000 0.000 0.266 139 T C 1.669 176.497 174.700 0.212 0.000 1.037 139 T CA 0.916 63.180 62.100 0.273 0.000 1.146 139 T CB -0.122 68.865 68.868 0.197 0.000 0.865 139 T HN -0.018 nan 8.240 nan 0.000 0.435 140 L N 0.909 122.267 121.223 0.224 0.000 2.046 140 L HA -0.082 4.259 4.340 0.000 0.000 0.208 140 L C 2.352 179.483 176.870 0.435 0.000 1.077 140 L CA 1.683 56.703 54.840 0.299 0.000 0.747 140 L CB -1.271 40.978 42.059 0.317 0.000 0.896 140 L HN 0.438 nan 8.230 nan 0.000 0.432 141 H N -0.630 118.652 119.070 0.353 0.000 2.353 141 H HA -0.136 4.420 4.556 0.000 0.000 0.300 141 H C 1.923 177.374 175.328 0.204 0.000 1.090 141 H CA 1.492 57.736 56.048 0.325 0.000 1.327 141 H CB 0.432 30.279 29.762 0.142 0.000 1.383 141 H HN 0.311 nan 8.280 nan 0.000 0.508 142 Q N 0.552 120.523 119.800 0.286 0.000 2.167 142 Q HA -0.040 4.300 4.340 0.000 0.000 0.202 142 Q C 2.801 178.839 176.000 0.064 0.000 0.970 142 Q CA 0.567 56.478 55.803 0.180 0.000 0.855 142 Q CB -0.131 28.727 28.738 0.199 0.000 0.911 142 Q HN 0.586 nan 8.270 nan 0.000 0.438 143 I N -0.195 120.387 120.570 0.019 0.000 2.163 143 I HA -0.281 3.889 4.170 0.000 0.000 0.243 143 I C 1.767 177.686 176.117 -0.329 0.000 1.085 143 I CA 1.264 62.447 61.300 -0.194 0.000 1.347 143 I CB -0.311 37.517 38.000 -0.287 0.000 1.044 143 I HN 0.072 nan 8.210 nan 0.000 0.408 144 F N 0.783 120.708 119.950 -0.042 0.000 2.234 144 F HA -0.175 4.352 4.527 0.000 0.000 0.299 144 F C 2.518 178.283 175.800 -0.059 0.000 1.087 144 F CA 1.307 59.310 58.000 0.006 0.000 1.340 144 F CB -0.435 38.616 39.000 0.085 0.000 1.031 144 F HN 0.037 nan 8.300 nan 0.000 0.500 145 E N 0.619 120.853 120.200 0.056 0.000 2.047 145 E HA -0.137 4.213 4.350 0.000 0.000 0.191 145 E C 2.039 178.637 176.600 -0.003 0.000 0.987 145 E CA 1.344 57.750 56.400 0.010 0.000 0.799 145 E CB -0.048 29.657 29.700 0.008 0.000 0.752 145 E HN 0.162 nan 8.360 nan 0.000 0.449 146 K N -0.461 119.913 120.400 -0.044 0.000 2.103 146 K HA -0.057 4.263 4.320 0.000 0.000 0.204 146 K C 1.804 178.326 176.600 -0.130 0.000 1.052 146 K CA 0.740 56.987 56.287 -0.068 0.000 0.945 146 K CB 0.047 32.509 32.500 -0.064 0.000 0.722 146 K HN 0.136 nan 8.250 nan 0.000 0.443 147 L N 0.406 121.459 121.223 -0.283 0.000 2.307 147 L HA -0.018 4.322 4.340 0.000 0.000 0.211 147 L C 2.141 178.940 176.870 -0.118 0.000 1.099 147 L CA 1.502 56.092 54.840 -0.417 0.000 0.816 147 L CB -0.515 40.820 42.059 -1.207 0.000 0.952 147 L HN 0.042 nan 8.230 nan 0.000 0.455 148 T N -1.139 113.442 114.554 0.045 0.000 2.904 148 T HA -0.150 4.200 4.350 0.000 0.000 0.267 148 T C 1.565 176.337 174.700 0.120 0.000 1.059 148 T CA 1.086 63.328 62.100 0.237 0.000 1.137 148 T CB -0.107 68.924 68.868 0.273 0.000 0.879 148 T HN 0.383 nan 8.240 nan 0.000 0.467 149 D N 2.414 122.849 120.400 0.058 0.000 2.095 149 D HA -0.100 4.540 4.640 0.000 0.000 0.192 149 D C 0.964 177.287 176.300 0.038 0.000 0.990 149 D CA 1.174 55.198 54.000 0.040 0.000 0.836 149 D CB -0.264 40.547 40.800 0.019 0.000 0.979 149 D HN 0.484 nan 8.370 nan 0.000 0.447 150 N N -0.893 117.821 118.700 0.022 0.000 2.290 150 N HA 0.223 4.963 4.740 0.000 0.000 0.269 150 N C 0.403 175.941 175.510 0.047 0.000 1.295 150 N CA 0.073 53.138 53.050 0.024 0.000 0.932 150 N CB -0.022 38.469 38.487 0.006 0.000 1.128 150 N HN 0.027 nan 8.380 nan 0.000 0.532 151 G N -1.189 107.637 108.800 0.044 0.000 3.161 151 G HA2 0.380 4.340 3.960 0.000 0.000 0.293 151 G HA3 0.380 4.340 3.960 0.000 0.000 0.293 151 G C -0.933 174.009 174.900 0.071 0.000 0.893 151 G CA -0.418 44.717 45.100 0.059 0.000 1.756 151 G HN 0.533 nan 8.290 nan 0.000 0.549 152 T N 0.931 115.552 114.554 0.112 0.000 2.879 152 T HA 0.305 4.655 4.350 0.000 0.000 0.290 152 T C -0.514 174.354 174.700 0.279 0.000 0.993 152 T CA -0.559 61.628 62.100 0.146 0.000 0.975 152 T CB 2.403 71.322 68.868 0.084 0.000 0.981 152 T HN 0.475 nan 8.240 nan 0.000 0.439 153 E N 3.320 123.643 120.200 0.205 0.000 2.229 153 E HA 0.556 4.906 4.350 0.000 0.000 0.283 153 E C -1.057 175.698 176.600 0.258 0.000 1.030 153 E CA -0.606 55.894 56.400 0.166 0.000 0.836 153 E CB 0.508 30.255 29.700 0.078 0.000 1.068 153 E HN 0.581 nan 8.360 nan 0.000 0.401 154 F N 0.872 120.841 119.950 0.033 0.000 2.668 154 F HA 0.599 5.126 4.527 0.000 0.000 0.309 154 F C -1.162 174.660 175.800 0.036 0.000 1.117 154 F CA -1.047 56.968 58.000 0.024 0.000 0.951 154 F CB 1.610 40.601 39.000 -0.015 0.000 1.323 154 F HN 0.209 nan 8.300 nan 0.000 0.451 155 S N 1.296 117.081 115.700 0.141 0.000 2.538 155 S HA 0.824 5.294 4.470 0.000 0.000 0.288 155 S C -1.847 172.847 174.600 0.156 0.000 1.108 155 S CA -0.503 57.728 58.200 0.050 0.000 0.971 155 S CB 1.725 64.942 63.200 0.027 0.000 1.041 155 S HN 0.725 nan 8.310 nan 0.000 0.483 156 V N 5.127 125.105 119.914 0.108 0.000 2.540 156 V HA 0.592 4.713 4.120 0.000 0.000 0.302 156 V C -0.491 175.643 176.094 0.067 0.000 1.035 156 V CA -0.698 61.658 62.300 0.093 0.000 0.873 156 V CB 1.787 33.643 31.823 0.055 0.000 0.992 156 V HN 0.823 nan 8.190 nan 0.000 0.428 157 K N 3.197 123.631 120.400 0.057 0.000 2.378 157 K HA 0.820 5.140 4.320 0.000 0.000 0.252 157 K C -1.126 175.468 176.600 -0.010 0.000 0.931 157 K CA -0.705 55.594 56.287 0.020 0.000 0.794 157 K CB 2.677 35.192 32.500 0.025 0.000 1.181 157 K HN 0.607 nan 8.250 nan 0.000 0.425 158 V N -1.248 118.633 119.914 -0.055 0.000 2.914 158 V HA 0.831 4.951 4.120 0.000 0.000 0.314 158 V C -0.660 175.274 176.094 -0.267 0.000 1.084 158 V CA -0.656 61.529 62.300 -0.191 0.000 0.963 158 V CB 1.757 33.471 31.823 -0.182 0.000 1.025 158 V HN 0.879 nan 8.190 nan 0.000 0.432 159 S N 3.167 118.608 115.700 -0.432 0.000 2.564 159 S HA 0.851 5.321 4.470 0.000 0.000 0.274 159 S C -1.396 172.933 174.600 -0.451 0.000 1.124 159 S CA -0.730 57.279 58.200 -0.318 0.000 0.869 159 S CB 1.856 64.953 63.200 -0.171 0.000 1.105 159 S HN 1.683 nan 8.310 nan 0.000 0.472 160 L N 2.326 123.406 121.223 -0.240 0.000 2.415 160 L HA 0.719 5.060 4.340 0.000 0.000 0.268 160 L C -1.612 175.264 176.870 0.009 0.000 0.984 160 L CA -0.674 54.096 54.840 -0.117 0.000 0.853 160 L CB 1.292 43.346 42.059 -0.009 0.000 1.215 160 L HN 0.877 nan 8.230 nan 0.000 0.419 161 L N 4.290 125.536 121.223 0.038 0.000 2.317 161 L HA 0.670 5.010 4.340 0.000 0.000 0.281 161 L C -0.725 176.237 176.870 0.153 0.000 1.024 161 L CA 0.246 55.138 54.840 0.088 0.000 0.810 161 L CB 1.490 43.580 42.059 0.051 0.000 1.240 161 L HN 0.659 nan 8.230 nan 0.000 0.427 162 E N 5.541 125.880 120.200 0.232 0.000 2.288 162 E HA 0.506 4.856 4.350 0.000 0.000 0.268 162 E C -1.293 175.527 176.600 0.367 0.000 0.885 162 E CA -0.676 55.899 56.400 0.292 0.000 0.767 162 E CB 2.721 32.629 29.700 0.348 0.000 1.220 162 E HN 0.509 nan 8.360 nan 0.000 0.427 163 I N 2.412 123.176 120.570 0.322 0.000 2.389 163 I HA 0.325 4.495 4.170 0.000 0.000 0.288 163 I C -1.251 175.081 176.117 0.358 0.000 0.999 163 I CA -0.907 60.594 61.300 0.334 0.000 1.129 163 I CB 1.003 39.154 38.000 0.251 0.000 1.288 163 I HN 0.486 nan 8.210 nan 0.000 0.444 164 Y N 6.642 127.135 120.300 0.321 0.000 2.354 164 Y HA 0.294 4.844 4.550 0.000 0.000 0.330 164 Y C 0.471 176.512 175.900 0.236 0.000 1.011 164 Y CA -0.837 57.387 58.100 0.207 0.000 1.099 164 Y CB 1.163 39.744 38.460 0.201 0.000 1.179 164 Y HN 0.713 nan 8.280 nan 0.000 0.442 165 N N 3.808 122.308 118.700 -0.333 0.000 2.727 165 N HA -0.223 4.517 4.740 0.000 0.000 0.249 165 N C -0.439 175.086 175.510 0.026 0.000 1.048 165 N CA 1.604 54.553 53.050 -0.169 0.000 0.714 165 N CB -0.642 37.791 38.487 -0.091 0.000 0.959 165 N HN 0.806 nan 8.380 nan 0.000 0.544 166 E N -2.248 117.979 120.200 0.046 0.000 2.791 166 E HA -0.251 4.099 4.350 0.000 0.000 0.271 166 E C -0.694 175.929 176.600 0.039 0.000 1.044 166 E CA 1.411 57.839 56.400 0.046 0.000 0.814 166 E CB -1.511 28.199 29.700 0.016 0.000 1.400 166 E HN 0.810 nan 8.360 nan 0.000 0.423 167 E N -0.278 119.980 120.200 0.096 0.000 2.227 167 E HA 0.600 4.950 4.350 0.000 0.000 0.268 167 E C 0.176 176.673 176.600 -0.171 0.000 0.907 167 E CA -0.832 55.534 56.400 -0.058 0.000 0.786 167 E CB 1.513 31.211 29.700 -0.002 0.000 1.191 167 E HN -0.009 nan 8.360 nan 0.000 0.411 168 L N 2.510 123.477 121.223 -0.426 0.000 2.317 168 L HA 0.549 4.889 4.340 0.000 0.000 0.281 168 L C -0.872 175.618 176.870 -0.633 0.000 1.024 168 L CA -0.657 53.995 54.840 -0.313 0.000 0.810 168 L CB 0.525 42.492 42.059 -0.154 0.000 1.240 168 L HN 0.420 nan 8.230 nan 0.000 0.427 169 F N 0.210 120.220 119.950 0.099 0.000 2.576 169 F HA 0.337 4.864 4.527 0.000 0.000 0.313 169 F C -0.103 175.736 175.800 0.065 0.000 1.078 169 F CA -0.896 57.153 58.000 0.083 0.000 0.921 169 F CB 1.791 40.857 39.000 0.109 0.000 1.232 169 F HN 0.328 nan 8.300 nan 0.000 0.459 170 D N 2.758 123.280 120.400 0.203 0.000 2.373 170 D HA 0.234 4.874 4.640 0.000 0.000 0.227 170 D C 0.180 176.545 176.300 0.109 0.000 1.091 170 D CA -0.164 53.904 54.000 0.114 0.000 0.840 170 D CB 1.201 42.038 40.800 0.062 0.000 1.060 170 D HN 0.369 nan 8.370 nan 0.000 0.502 171 L N 3.905 125.186 121.223 0.095 0.000 2.591 171 L HA 0.141 4.481 4.340 0.000 0.000 0.228 171 L C 1.381 178.269 176.870 0.031 0.000 1.133 171 L CA 0.449 55.328 54.840 0.065 0.000 0.880 171 L CB -0.214 41.897 42.059 0.086 0.000 1.033 171 L HN 0.560 nan 8.230 nan 0.000 0.450 172 L N -1.298 119.935 121.223 0.017 0.000 2.766 172 L HA 0.172 4.512 4.340 0.000 0.000 0.242 172 L C 0.788 177.657 176.870 -0.001 0.000 1.136 172 L CA 0.017 54.857 54.840 -0.000 0.000 0.933 172 L CB 0.262 42.306 42.059 -0.025 0.000 1.241 172 L HN 0.235 nan 8.230 nan 0.000 0.522 173 N N 2.679 121.384 118.700 0.009 0.000 2.406 173 N HA 0.118 4.858 4.740 0.000 0.000 0.251 173 N C -1.650 173.864 175.510 0.006 0.000 1.069 173 N CA -1.278 51.777 53.050 0.009 0.000 0.947 173 N CB 1.320 39.818 38.487 0.017 0.000 1.111 173 N HN -0.065 nan 8.380 nan 0.000 0.497 174 P HA 0.058 nan 4.420 nan 0.000 0.249 174 P C 0.131 177.430 177.300 -0.002 0.000 1.229 174 P CA 0.406 63.504 63.100 -0.004 0.000 0.788 174 P CB 0.487 32.184 31.700 -0.006 0.000 1.072 175 S N -0.711 114.991 115.700 0.003 0.000 2.517 175 S HA 0.093 4.563 4.470 0.000 0.000 0.214 175 S C 1.058 175.662 174.600 0.007 0.000 0.991 175 S CA -0.092 58.110 58.200 0.004 0.000 0.906 175 S CB 0.028 63.231 63.200 0.005 0.000 0.789 175 S HN 0.348 nan 8.310 nan 0.000 0.513 176 S N 1.936 117.643 115.700 0.012 0.000 2.634 176 S HA 0.680 5.150 4.470 0.000 0.000 0.296 176 S C -1.459 173.152 174.600 0.018 0.000 1.104 176 S CA -0.982 57.230 58.200 0.019 0.000 0.920 176 S CB 1.746 64.964 63.200 0.029 0.000 1.111 176 S HN 0.193 nan 8.310 nan 0.000 0.493 177 D N -0.299 120.115 120.400 0.022 0.000 2.384 177 D HA 0.293 4.933 4.640 0.000 0.000 0.250 177 D C 1.474 177.799 176.300 0.041 0.000 1.029 177 D CA -0.845 53.162 54.000 0.011 0.000 0.990 177 D CB 0.735 41.533 40.800 -0.004 0.000 1.175 177 D HN 0.681 nan 8.370 nan 0.000 0.532 178 V N -1.249 118.663 119.914 -0.003 0.000 3.330 178 V HA -0.115 4.005 4.120 0.000 0.000 0.273 178 V C 1.357 177.503 176.094 0.087 0.000 1.179 178 V CA 1.586 63.884 62.300 -0.004 0.000 1.174 178 V CB -1.581 30.100 31.823 -0.237 0.000 0.794 178 V HN 0.584 nan 8.190 nan 0.000 0.527 179 S N -0.304 115.452 115.700 0.094 0.000 2.501 179 S HA 0.110 4.580 4.470 0.000 0.000 0.220 179 S C 0.834 175.547 174.600 0.189 0.000 0.997 179 S CA 0.346 58.624 58.200 0.131 0.000 0.919 179 S CB -0.190 63.044 63.200 0.056 0.000 0.778 179 S HN 0.660 nan 8.310 nan 0.000 0.523 180 E N 3.085 123.384 120.200 0.165 0.000 2.152 180 E HA 0.276 4.626 4.350 0.000 0.000 0.285 180 E C 0.100 176.741 176.600 0.069 0.000 1.043 180 E CA -0.568 55.893 56.400 0.102 0.000 0.839 180 E CB 0.557 30.297 29.700 0.067 0.000 1.069 180 E HN 0.558 nan 8.360 nan 0.000 0.399 181 R N 3.690 124.154 120.500 -0.060 0.000 2.532 181 R HA 0.515 4.855 4.340 0.000 0.000 0.272 181 R C -0.451 175.736 176.300 -0.188 0.000 1.032 181 R CA -0.785 55.129 56.100 -0.310 0.000 1.089 181 R CB 0.747 30.837 30.300 -0.349 0.000 1.098 181 R HN 0.368 nan 8.270 nan 0.000 0.526 182 L N 1.371 122.457 121.223 -0.227 0.000 2.352 182 L HA 0.344 4.684 4.340 0.000 0.000 0.269 182 L C 0.103 176.897 176.870 -0.126 0.000 1.034 182 L CA -1.002 53.770 54.840 -0.114 0.000 0.806 182 L CB 1.716 43.728 42.059 -0.078 0.000 1.244 182 L HN 0.602 nan 8.230 nan 0.000 0.447 183 Q N 2.086 121.843 119.800 -0.072 0.000 2.245 183 Q HA 0.563 4.903 4.340 0.000 0.000 0.256 183 Q C -0.843 175.018 176.000 -0.232 0.000 0.942 183 Q CA -0.346 55.342 55.803 -0.192 0.000 0.896 183 Q CB 2.731 31.397 28.738 -0.119 0.000 1.272 183 Q HN 0.482 nan 8.270 nan 0.000 0.442 184 M N 2.858 122.187 119.600 -0.452 0.000 2.311 184 M HA 0.576 5.056 4.480 0.000 0.000 0.325 184 M C -1.872 174.103 176.300 -0.541 0.000 1.061 184 M CA -0.455 54.669 55.300 -0.294 0.000 0.957 184 M CB 0.941 33.443 32.600 -0.163 0.000 1.646 184 M HN 0.585 nan 8.290 nan 0.000 0.434 185 F N 0.627 120.570 119.950 -0.011 0.000 2.620 185 F HA 0.485 5.012 4.527 0.000 0.000 0.320 185 F C -0.246 175.549 175.800 -0.007 0.000 1.069 185 F CA -0.971 57.025 58.000 -0.008 0.000 0.953 185 F CB 1.051 40.046 39.000 -0.008 0.000 1.322 185 F HN 0.420 nan 8.300 nan 0.000 0.479 186 D N 0.639 121.157 120.400 0.196 0.000 2.382 186 D HA 0.048 4.688 4.640 0.000 0.000 0.245 186 D C -0.666 175.688 176.300 0.090 0.000 1.120 186 D CA 0.148 54.209 54.000 0.103 0.000 0.890 186 D CB 0.790 41.635 40.800 0.074 0.000 1.201 186 D HN 0.369 nan 8.370 nan 0.000 0.433 187 D N 2.042 122.473 120.400 0.051 0.000 2.365 187 D HA 0.120 4.760 4.640 0.000 0.000 0.237 187 D C -1.725 174.586 176.300 0.017 0.000 1.190 187 D CA -1.909 52.109 54.000 0.030 0.000 0.867 187 D CB 1.414 42.225 40.800 0.018 0.000 1.050 187 D HN -0.028 nan 8.370 nan 0.000 0.491 188 P HA -0.105 nan 4.420 nan 0.000 0.221 188 P C 1.051 178.352 177.300 0.001 0.000 1.145 188 P CA 1.037 64.139 63.100 0.005 0.000 0.795 188 P CB 0.411 32.108 31.700 -0.005 0.000 0.775 189 R N -0.407 120.092 120.500 -0.001 0.000 2.052 189 R HA 0.034 4.374 4.340 0.000 0.000 0.224 189 R C 0.674 176.973 176.300 -0.002 0.000 1.165 189 R CA 0.887 56.986 56.100 -0.003 0.000 0.939 189 R CB -0.959 29.338 30.300 -0.004 0.000 0.834 189 R HN 0.303 nan 8.270 nan 0.000 0.435 190 N N 1.532 120.230 118.700 -0.003 0.000 2.443 190 N HA 0.123 4.863 4.740 0.000 0.000 0.295 190 N C -0.388 175.116 175.510 -0.009 0.000 1.076 190 N CA -0.391 52.655 53.050 -0.007 0.000 0.919 190 N CB 1.549 40.030 38.487 -0.010 0.000 1.176 190 N HN -0.007 nan 8.380 nan 0.000 0.487 191 K N 0.438 120.830 120.400 -0.014 0.000 2.426 191 K HA 0.168 4.489 4.320 0.000 0.000 0.193 191 K C 0.830 177.405 176.600 -0.041 0.000 1.028 191 K CA 0.363 56.639 56.287 -0.017 0.000 1.047 191 K CB 0.466 32.960 32.500 -0.010 0.000 0.821 191 K HN 0.357 nan 8.250 nan 0.000 0.513 192 R N 0.455 120.922 120.500 -0.056 0.000 2.609 192 R HA 0.193 4.533 4.340 0.000 0.000 0.326 192 R C -0.168 176.079 176.300 -0.088 0.000 1.090 192 R CA -0.233 55.805 56.100 -0.103 0.000 1.072 192 R CB 1.016 31.248 30.300 -0.113 0.000 1.330 192 R HN 0.123 nan 8.270 nan 0.000 0.572 193 G N -0.302 108.467 108.800 -0.051 0.000 2.725 193 G HA2 0.523 4.483 3.960 0.000 0.000 0.288 193 G HA3 0.523 4.483 3.960 0.000 0.000 0.288 193 G C -1.007 173.888 174.900 -0.008 0.000 1.399 193 G CA -0.405 44.676 45.100 -0.032 0.000 0.859 193 G HN 0.020 nan 8.290 nan 0.000 0.479 194 V N -2.756 117.161 119.914 0.006 0.000 3.156 194 V HA 0.798 4.919 4.120 0.000 0.000 0.310 194 V C -1.081 175.043 176.094 0.050 0.000 1.234 194 V CA -1.288 61.032 62.300 0.033 0.000 1.065 194 V CB 2.043 33.882 31.823 0.027 0.000 1.088 194 V HN 0.627 nan 8.190 nan 0.000 0.451 195 I N 1.890 122.518 120.570 0.096 0.000 2.418 195 I HA 0.503 4.673 4.170 0.000 0.000 0.287 195 I C -0.565 175.648 176.117 0.160 0.000 1.008 195 I CA -0.576 60.790 61.300 0.110 0.000 1.104 195 I CB 1.554 39.618 38.000 0.107 0.000 1.264 195 I HN 0.602 nan 8.210 nan 0.000 0.438 196 I N 6.010 126.640 120.570 0.100 0.000 2.361 196 I HA 0.196 4.366 4.170 0.000 0.000 0.282 196 I C 0.719 176.896 176.117 0.101 0.000 1.075 196 I CA -0.654 60.700 61.300 0.089 0.000 1.205 196 I CB 0.529 38.550 38.000 0.035 0.000 1.406 196 I HN 0.471 nan 8.210 nan 0.000 0.481 197 K N 5.235 125.744 120.400 0.182 0.000 2.453 197 K HA 0.132 4.452 4.320 0.000 0.000 0.280 197 K C 1.166 177.816 176.600 0.082 0.000 1.045 197 K CA 1.213 57.588 56.287 0.146 0.000 1.059 197 K CB 0.261 32.921 32.500 0.267 0.000 0.901 197 K HN 0.885 nan 8.250 nan 0.000 0.475 198 G N 3.167 111.995 108.800 0.047 0.000 2.234 198 G HA2 -0.269 3.691 3.960 0.000 0.000 0.235 198 G HA3 -0.269 3.691 3.960 0.000 0.000 0.235 198 G C -0.133 174.779 174.900 0.020 0.000 0.997 198 G CA 0.031 45.148 45.100 0.030 0.000 0.623 198 G HN 0.606 nan 8.290 nan 0.000 0.514 199 L N 2.557 123.792 121.223 0.020 0.000 2.584 199 L HA 0.428 4.768 4.340 0.000 0.000 0.272 199 L C 0.606 177.475 176.870 -0.001 0.000 1.195 199 L CA 0.267 55.112 54.840 0.009 0.000 0.920 199 L CB 0.152 42.215 42.059 0.006 0.000 1.173 199 L HN 0.347 nan 8.230 nan 0.000 0.489 200 E N 4.702 124.899 120.200 -0.005 0.000 2.301 200 E HA 0.236 4.586 4.350 0.000 0.000 0.275 200 E C -0.771 175.811 176.600 -0.030 0.000 1.030 200 E CA -0.380 56.013 56.400 -0.012 0.000 0.852 200 E CB 0.811 30.507 29.700 -0.007 0.000 1.060 200 E HN 0.583 nan 8.360 nan 0.000 0.401 201 E N 2.959 123.142 120.200 -0.028 0.000 2.165 201 E HA 0.336 4.686 4.350 0.000 0.000 0.266 201 E C -0.521 176.059 176.600 -0.034 0.000 0.889 201 E CA -0.360 56.016 56.400 -0.041 0.000 0.756 201 E CB 1.521 31.204 29.700 -0.027 0.000 1.131 201 E HN 0.325 nan 8.360 nan 0.000 0.411 202 I N 2.428 122.972 120.570 -0.043 0.000 2.331 202 I HA 0.147 4.317 4.170 0.000 0.000 0.292 202 I C 0.295 176.391 176.117 -0.035 0.000 0.998 202 I CA -0.493 60.791 61.300 -0.027 0.000 1.267 202 I CB 1.432 39.423 38.000 -0.015 0.000 1.386 202 I HN 0.352 nan 8.210 nan 0.000 0.476 203 T N 5.934 120.446 114.554 -0.070 0.000 2.851 203 T HA 0.209 4.559 4.350 0.000 0.000 0.298 203 T C 0.096 174.677 174.700 -0.198 0.000 0.977 203 T CA -0.303 61.695 62.100 -0.171 0.000 1.126 203 T CB 0.950 69.621 68.868 -0.330 0.000 0.916 203 T HN 0.234 nan 8.240 nan 0.000 0.529 204 V N 5.315 125.192 119.914 -0.061 0.000 2.288 204 V HA 0.158 4.278 4.120 0.000 0.000 0.266 204 V C 0.721 176.888 176.094 0.122 0.000 1.048 204 V CA -0.496 61.867 62.300 0.105 0.000 0.842 204 V CB 0.158 32.180 31.823 0.331 0.000 1.064 204 V HN 0.924 nan 8.190 nan 0.000 0.472 205 H N 2.946 122.084 119.070 0.114 0.000 2.387 205 H HA -0.034 4.522 4.556 0.000 0.000 0.299 205 H C 0.915 176.250 175.328 0.011 0.000 1.090 205 H CA 1.736 57.822 56.048 0.063 0.000 1.332 205 H CB 0.114 29.877 29.762 0.001 0.000 1.386 205 H HN 0.825 nan 8.280 nan 0.000 0.516 206 N N -1.945 116.694 118.700 -0.102 0.000 2.825 206 N HA 0.079 4.819 4.740 0.000 0.000 0.253 206 N C 0.144 175.080 175.510 -0.957 0.000 1.426 206 N CA -0.941 51.773 53.050 -0.560 0.000 0.851 206 N CB 1.237 39.599 38.487 -0.208 0.000 1.470 206 N HN -0.200 nan 8.380 nan 0.000 0.517 207 K N -0.526 119.200 120.400 -1.124 0.000 2.211 207 K HA -0.140 4.180 4.320 0.000 0.000 0.204 207 K C -0.360 176.223 176.600 -0.029 0.000 1.047 207 K CA 1.460 57.416 56.287 -0.552 0.000 0.935 207 K CB -0.430 31.916 32.500 -0.258 0.000 0.728 207 K HN 0.622 nan 8.250 nan 0.000 0.452 208 D N 0.681 121.054 120.400 -0.045 0.000 2.336 208 D HA -0.031 4.609 4.640 0.000 0.000 0.229 208 D C 0.606 176.944 176.300 0.064 0.000 1.061 208 D CA 0.495 54.552 54.000 0.095 0.000 0.875 208 D CB 0.387 41.222 40.800 0.058 0.000 0.904 208 D HN 0.417 nan 8.370 nan 0.000 0.525 209 E N -0.569 119.635 120.200 0.007 0.000 2.539 209 E HA 0.033 4.384 4.350 0.000 0.000 0.215 209 E C 1.876 178.472 176.600 -0.006 0.000 0.965 209 E CA -0.088 56.323 56.400 0.019 0.000 1.019 209 E CB 1.042 30.776 29.700 0.057 0.000 1.059 209 E HN -0.042 nan 8.360 nan 0.000 0.496 210 V N 0.866 120.763 119.914 -0.028 0.000 2.237 210 V HA -0.293 3.827 4.120 0.000 0.000 0.245 210 V C 2.005 177.923 176.094 -0.294 0.000 1.046 210 V CA 1.917 64.157 62.300 -0.101 0.000 1.007 210 V CB -0.536 31.239 31.823 -0.080 0.000 0.638 210 V HN 0.358 nan 8.190 nan 0.000 0.445 211 Y N 1.620 121.462 120.300 -0.763 0.000 2.165 211 Y HA -0.315 4.235 4.550 0.000 0.000 0.286 211 Y C 2.855 178.549 175.900 -0.344 0.000 1.155 211 Y CA 2.190 59.820 58.100 -0.783 0.000 1.164 211 Y CB -0.556 37.252 38.460 -1.087 0.000 0.978 211 Y HN 0.538 nan 8.280 nan 0.000 0.513 212 Q N -0.746 118.922 119.800 -0.221 0.000 2.167 212 Q HA -0.154 4.186 4.340 0.000 0.000 0.202 212 Q C 2.069 177.965 176.000 -0.172 0.000 0.970 212 Q CA 2.077 57.762 55.803 -0.196 0.000 0.855 212 Q CB -0.638 28.059 28.738 -0.070 0.000 0.911 212 Q HN 0.552 nan 8.270 nan 0.000 0.438 213 I N 0.899 121.396 120.570 -0.122 0.000 2.286 213 I HA -0.224 3.946 4.170 0.000 0.000 0.245 213 I C 2.302 178.378 176.117 -0.068 0.000 1.104 213 I CA 0.864 62.130 61.300 -0.056 0.000 1.397 213 I CB -0.185 37.823 38.000 0.013 0.000 1.072 213 I HN 0.193 nan 8.210 nan 0.000 0.417 214 L N 0.337 121.480 121.223 -0.133 0.000 2.093 214 L HA -0.187 4.153 4.340 0.000 0.000 0.208 214 L C 2.457 179.199 176.870 -0.213 0.000 1.085 214 L CA 1.422 56.184 54.840 -0.131 0.000 0.755 214 L CB -0.609 41.326 42.059 -0.206 0.000 0.904 214 L HN 0.267 nan 8.230 nan 0.000 0.435 215 E N 0.132 120.105 120.200 -0.379 0.000 2.077 215 E HA -0.259 4.091 4.350 0.000 0.000 0.193 215 E C 2.078 178.570 176.600 -0.181 0.000 0.989 215 E CA 1.007 57.196 56.400 -0.353 0.000 0.800 215 E CB 0.031 29.457 29.700 -0.457 0.000 0.746 215 E HN 0.159 nan 8.360 nan 0.000 0.452 216 K N 0.683 121.000 120.400 -0.138 0.000 2.097 216 K HA -0.103 4.217 4.320 0.000 0.000 0.206 216 K C 1.928 178.496 176.600 -0.053 0.000 1.049 216 K CA 1.507 57.746 56.287 -0.080 0.000 0.933 216 K CB -0.693 31.773 32.500 -0.057 0.000 0.717 216 K HN 0.170 nan 8.250 nan 0.000 0.442 217 G N -0.289 108.490 108.800 -0.035 0.000 2.408 217 G HA2 -0.194 3.766 3.960 0.000 0.000 0.217 217 G HA3 -0.194 3.766 3.960 0.000 0.000 0.217 217 G C 1.608 176.502 174.900 -0.010 0.000 1.150 217 G CA 0.884 45.986 45.100 0.004 0.000 0.776 217 G HN 0.421 nan 8.290 nan 0.000 0.542 218 A N 1.206 124.003 122.820 -0.038 0.000 1.902 218 A HA 0.289 4.609 4.320 0.000 0.000 0.217 218 A C 2.810 180.364 177.584 -0.050 0.000 1.181 218 A CA 2.191 54.204 52.037 -0.040 0.000 0.623 218 A CB -0.771 18.189 19.000 -0.066 0.000 0.818 218 A HN 0.731 nan 8.150 nan 0.000 0.443 219 A N -0.307 122.475 122.820 -0.063 0.000 1.902 219 A HA -0.171 4.149 4.320 0.000 0.000 0.217 219 A C 2.142 179.684 177.584 -0.071 0.000 1.181 219 A CA 1.986 53.985 52.037 -0.063 0.000 0.623 219 A CB -0.452 18.510 19.000 -0.063 0.000 0.818 219 A HN 0.526 nan 8.150 nan 0.000 0.443 220 K N -0.584 119.776 120.400 -0.066 0.000 2.148 220 K HA -0.121 4.199 4.320 0.000 0.000 0.204 220 K C 2.268 178.790 176.600 -0.130 0.000 1.050 220 K CA 1.264 57.502 56.287 -0.082 0.000 0.942 220 K CB -0.148 32.320 32.500 -0.053 0.000 0.724 220 K HN 0.436 nan 8.250 nan 0.000 0.446 221 R N -0.055 120.382 120.500 -0.105 0.000 2.152 221 R HA -0.091 4.250 4.340 0.000 0.000 0.232 221 R C 1.606 177.784 176.300 -0.204 0.000 1.117 221 R CA 1.769 57.781 56.100 -0.146 0.000 0.981 221 R CB -0.105 30.185 30.300 -0.018 0.000 0.870 221 R HN 0.163 nan 8.270 nan 0.000 0.451 222 T N -0.331 114.141 114.554 -0.137 0.000 2.821 222 T HA -0.138 4.212 4.350 0.000 0.000 0.267 222 T C 1.773 176.368 174.700 -0.175 0.000 1.046 222 T CA 1.853 63.877 62.100 -0.127 0.000 1.139 222 T CB -0.305 68.513 68.868 -0.083 0.000 0.871 222 T HN 0.566 nan 8.240 nan 0.000 0.454 223 T N 0.733 115.176 114.554 -0.186 0.000 2.867 223 T HA 0.124 4.475 4.350 0.000 0.000 0.268 223 T C 2.245 176.761 174.700 -0.307 0.000 1.057 223 T CA 0.951 62.934 62.100 -0.196 0.000 1.136 223 T CB -0.460 68.316 68.868 -0.155 0.000 0.874 223 T HN 0.314 nan 8.240 nan 0.000 0.466 224 A N 1.864 124.405 122.820 -0.464 0.000 1.898 224 A HA 0.393 4.713 4.320 0.000 0.000 0.216 224 A C 2.818 179.923 177.584 -0.798 0.000 1.181 224 A CA 1.659 53.213 52.037 -0.806 0.000 0.620 224 A CB -1.364 16.852 19.000 -1.306 0.000 0.819 224 A HN 0.743 nan 8.150 nan 0.000 0.442 225 A N -0.955 121.521 122.820 -0.572 0.000 1.972 225 A HA -0.069 4.252 4.320 0.000 0.000 0.219 225 A C 2.239 179.705 177.584 -0.196 0.000 1.169 225 A CA 2.203 54.073 52.037 -0.277 0.000 0.635 225 A CB -1.086 17.840 19.000 -0.123 0.000 0.810 225 A HN 0.431 nan 8.150 nan 0.000 0.446 226 T N 0.146 114.579 114.554 -0.202 0.000 2.904 226 T HA 0.031 4.381 4.350 0.000 0.000 0.267 226 T C 1.678 176.291 174.700 -0.146 0.000 1.059 226 T CA 1.236 63.252 62.100 -0.139 0.000 1.137 226 T CB -0.211 68.585 68.868 -0.120 0.000 0.879 226 T HN 0.381 nan 8.240 nan 0.000 0.467 227 L N -0.619 120.477 121.223 -0.211 0.000 2.307 227 L HA 0.306 4.646 4.340 0.000 0.000 0.211 227 L C 0.731 177.481 176.870 -0.200 0.000 1.099 227 L CA 0.590 55.317 54.840 -0.188 0.000 0.816 227 L CB -0.104 41.828 42.059 -0.212 0.000 0.952 227 L HN 0.227 nan 8.230 nan 0.000 0.455 228 M N 0.083 119.503 119.600 -0.300 0.000 2.243 228 M HA 0.245 4.725 4.480 0.000 0.000 0.324 228 M C -0.530 175.673 176.300 -0.163 0.000 1.031 228 M CA -0.218 54.871 55.300 -0.352 0.000 0.949 228 M CB 1.766 33.837 32.600 -0.883 0.000 1.615 228 M HN 0.039 nan 8.290 nan 0.000 0.430 229 N N 1.937 120.644 118.700 0.012 0.000 2.412 229 N HA 0.207 4.947 4.740 0.000 0.000 0.258 229 N C 0.503 176.111 175.510 0.163 0.000 1.236 229 N CA 0.154 53.260 53.050 0.094 0.000 0.882 229 N CB 0.462 39.023 38.487 0.123 0.000 1.066 229 N HN 0.951 nan 8.380 nan 0.000 0.465 230 A N 1.501 124.383 122.820 0.104 0.000 2.704 230 A HA -0.285 4.035 4.320 0.000 0.000 0.299 230 A C 0.962 178.637 177.584 0.151 0.000 1.507 230 A CA 0.879 52.977 52.037 0.101 0.000 0.776 230 A CB -2.311 16.733 19.000 0.074 0.000 1.027 230 A HN 0.910 nan 8.150 nan 0.000 0.475 231 Y N 1.431 121.729 120.300 -0.004 0.000 2.114 231 Y HA -0.301 4.249 4.550 0.000 0.000 0.282 231 Y C 2.630 178.540 175.900 0.017 0.000 1.165 231 Y CA 3.203 61.280 58.100 -0.039 0.000 1.148 231 Y CB -0.313 38.007 38.460 -0.235 0.000 0.972 231 Y HN 0.946 nan 8.280 nan 0.000 0.504 232 S N -1.816 113.952 115.700 0.114 0.000 2.442 232 S HA -0.151 4.319 4.470 0.000 0.000 0.236 232 S C 1.892 176.457 174.600 -0.059 0.000 1.007 232 S CA 1.408 59.627 58.200 0.031 0.000 0.965 232 S CB -0.520 62.721 63.200 0.068 0.000 0.773 232 S HN 0.401 nan 8.310 nan 0.000 0.504 233 S N 1.240 116.908 115.700 -0.054 0.000 2.475 233 S HA 0.255 4.725 4.470 0.000 0.000 0.224 233 S C 1.778 176.290 174.600 -0.146 0.000 1.042 233 S CA -0.099 58.050 58.200 -0.086 0.000 0.935 233 S CB 0.001 63.169 63.200 -0.053 0.000 0.801 233 S HN 0.541 nan 8.310 nan 0.000 0.509 234 R N 1.627 122.050 120.500 -0.129 0.000 2.312 234 R HA 0.203 4.543 4.340 0.000 0.000 0.205 234 R C 0.538 176.643 176.300 -0.324 0.000 0.904 234 R CA 0.112 56.093 56.100 -0.198 0.000 1.052 234 R CB 0.267 30.498 30.300 -0.115 0.000 1.014 234 R HN 0.333 nan 8.270 nan 0.000 0.503 235 S N 0.269 115.763 115.700 -0.343 0.000 2.646 235 S HA 0.279 4.749 4.470 0.000 0.000 0.276 235 S C -0.313 174.062 174.600 -0.376 0.000 1.222 235 S CA -0.777 57.196 58.200 -0.379 0.000 1.014 235 S CB 1.261 64.015 63.200 -0.744 0.000 0.991 235 S HN 0.113 nan 8.310 nan 0.000 0.533 236 H N 0.567 119.617 119.070 -0.034 0.000 2.469 236 H HA 0.579 5.135 4.556 0.000 0.000 0.342 236 H C -0.659 174.705 175.328 0.061 0.000 1.115 236 H CA -0.415 55.650 56.048 0.029 0.000 1.204 236 H CB 1.803 31.605 29.762 0.067 0.000 1.492 236 H HN 0.656 nan 8.280 nan 0.000 0.499 237 S N 2.411 118.223 115.700 0.186 0.000 2.473 237 S HA 0.424 4.894 4.470 0.000 0.000 0.307 237 S C -0.747 173.952 174.600 0.164 0.000 1.094 237 S CA -0.666 57.635 58.200 0.168 0.000 1.070 237 S CB 0.593 63.880 63.200 0.145 0.000 1.019 237 S HN 0.344 nan 8.310 nan 0.000 0.480 238 V N 6.086 126.089 119.914 0.147 0.000 2.349 238 V HA 0.451 4.571 4.120 0.000 0.000 0.284 238 V C -0.803 175.360 176.094 0.116 0.000 1.014 238 V CA -0.670 61.696 62.300 0.109 0.000 0.826 238 V CB 0.670 32.531 31.823 0.063 0.000 1.009 238 V HN 0.860 nan 8.190 nan 0.000 0.431 239 F N 4.016 123.974 119.950 0.013 0.000 2.405 239 F HA 0.643 5.170 4.527 0.000 0.000 0.355 239 F C 0.522 176.321 175.800 -0.003 0.000 1.121 239 F CA 0.166 58.174 58.000 0.013 0.000 1.112 239 F CB 1.288 40.297 39.000 0.015 0.000 1.126 239 F HN 0.426 nan 8.300 nan 0.000 0.481 240 S N 4.902 120.471 115.700 -0.219 0.000 2.482 240 S HA 0.651 5.121 4.470 0.000 0.000 0.303 240 S C -1.166 173.365 174.600 -0.115 0.000 1.091 240 S CA -0.761 57.391 58.200 -0.081 0.000 1.057 240 S CB 1.920 65.067 63.200 -0.088 0.000 1.031 240 S HN 0.551 nan 8.310 nan 0.000 0.485 241 V N 3.540 123.476 119.914 0.036 0.000 2.483 241 V HA 0.643 4.763 4.120 0.000 0.000 0.297 241 V C -0.793 175.307 176.094 0.010 0.000 1.027 241 V CA -0.053 62.280 62.300 0.055 0.000 0.855 241 V CB 1.730 33.654 31.823 0.168 0.000 0.995 241 V HN 0.928 nan 8.190 nan 0.000 0.424 242 T N 8.305 122.855 114.554 -0.006 0.000 2.797 242 T HA 0.643 4.994 4.350 0.000 0.000 0.279 242 T C -0.419 174.264 174.700 -0.027 0.000 0.991 242 T CA -0.121 61.957 62.100 -0.037 0.000 0.979 242 T CB 1.086 69.939 68.868 -0.025 0.000 0.943 242 T HN 0.544 nan 8.240 nan 0.000 0.444 243 I N 3.372 123.886 120.570 -0.094 0.000 2.410 243 I HA 0.306 4.476 4.170 0.000 0.000 0.286 243 I C -0.129 175.911 176.117 -0.129 0.000 1.009 243 I CA -0.855 60.413 61.300 -0.052 0.000 1.111 243 I CB 1.220 39.179 38.000 -0.068 0.000 1.262 243 I HN 0.497 nan 8.210 nan 0.000 0.443 244 H N 7.677 126.769 119.070 0.036 0.000 2.556 244 H HA 0.568 5.124 4.556 0.000 0.000 0.310 244 H C -0.722 174.649 175.328 0.072 0.000 1.057 244 H CA -0.313 55.753 56.048 0.030 0.000 1.264 244 H CB 1.640 31.412 29.762 0.017 0.000 1.404 244 H HN 0.439 nan 8.280 nan 0.000 0.462 245 M N 2.444 122.119 119.600 0.126 0.000 2.535 245 M HA 0.322 4.802 4.480 0.000 0.000 0.314 245 M C -0.125 176.229 176.300 0.090 0.000 1.153 245 M CA -0.621 54.753 55.300 0.123 0.000 0.924 245 M CB 2.899 35.530 32.600 0.052 0.000 1.710 245 M HN 0.270 nan 8.290 nan 0.000 0.451 246 K N 2.286 122.744 120.400 0.096 0.000 2.687 246 K HA 0.249 4.569 4.320 0.000 0.000 0.197 246 K C -1.221 175.416 176.600 0.061 0.000 1.049 246 K CA -0.173 56.152 56.287 0.064 0.000 1.030 246 K CB 1.022 33.556 32.500 0.058 0.000 1.261 246 K HN 0.751 nan 8.250 nan 0.000 0.565 247 E N 2.125 122.351 120.200 0.043 0.000 2.289 247 E HA 0.103 4.454 4.350 0.000 0.000 0.278 247 E C -0.919 175.697 176.600 0.028 0.000 1.032 247 E CA -0.325 56.097 56.400 0.036 0.000 0.854 247 E CB 0.870 30.581 29.700 0.018 0.000 1.046 247 E HN 0.458 nan 8.360 nan 0.000 0.409 248 T N 1.521 116.093 114.554 0.031 0.000 2.864 248 T HA 0.282 4.632 4.350 0.000 0.000 0.310 248 T C 0.098 174.810 174.700 0.021 0.000 1.040 248 T CA -0.897 61.217 62.100 0.024 0.000 0.977 248 T CB 1.164 70.047 68.868 0.026 0.000 0.976 248 T HN 0.287 nan 8.240 nan 0.000 0.459 249 T N 3.403 117.966 114.554 0.016 0.000 2.791 249 T HA 0.118 4.468 4.350 0.000 0.000 0.323 249 T C 2.040 176.749 174.700 0.015 0.000 1.082 249 T CA -0.205 61.904 62.100 0.014 0.000 1.084 249 T CB 0.109 68.983 68.868 0.011 0.000 0.992 249 T HN 0.784 nan 8.240 nan 0.000 0.547 250 I N -0.982 119.596 120.570 0.014 0.000 2.850 250 I HA -0.111 4.059 4.170 0.000 0.000 0.266 250 I C 0.972 177.096 176.117 0.012 0.000 1.257 250 I CA 1.340 62.648 61.300 0.014 0.000 1.465 250 I CB -0.346 37.662 38.000 0.013 0.000 1.091 250 I HN 0.378 nan 8.210 nan 0.000 0.467 251 D N 1.289 121.696 120.400 0.011 0.000 2.277 251 D HA 0.142 4.782 4.640 0.000 0.000 0.209 251 D C 1.905 178.210 176.300 0.009 0.000 0.970 251 D CA 1.425 55.431 54.000 0.009 0.000 0.874 251 D CB 0.774 41.579 40.800 0.008 0.000 0.982 251 D HN 0.593 nan 8.370 nan 0.000 0.504 252 G N 1.197 110.003 108.800 0.010 0.000 2.367 252 G HA2 -0.183 3.777 3.960 0.000 0.000 0.181 252 G HA3 -0.183 3.777 3.960 0.000 0.000 0.181 252 G C 0.065 174.971 174.900 0.010 0.000 1.000 252 G CA -0.173 44.934 45.100 0.010 0.000 0.693 252 G HN 0.282 nan 8.290 nan 0.000 0.480 253 E N 1.978 122.183 120.200 0.009 0.000 2.316 253 E HA 0.370 4.721 4.350 0.000 0.000 0.275 253 E C -0.054 176.551 176.600 0.009 0.000 1.029 253 E CA 0.004 56.409 56.400 0.008 0.000 0.871 253 E CB 0.797 30.500 29.700 0.006 0.000 1.022 253 E HN 0.706 nan 8.360 nan 0.000 0.418 254 E N 3.670 123.875 120.200 0.009 0.000 2.175 254 E HA 0.465 4.816 4.350 0.000 0.000 0.278 254 E C -0.687 175.917 176.600 0.006 0.000 0.969 254 E CA -0.843 55.563 56.400 0.011 0.000 0.796 254 E CB 1.130 30.838 29.700 0.013 0.000 1.104 254 E HN 0.434 nan 8.360 nan 0.000 0.395 255 L N 3.531 124.758 121.223 0.006 0.000 2.318 255 L HA 0.350 4.690 4.340 0.000 0.000 0.277 255 L C -0.822 176.047 176.870 -0.001 0.000 1.008 255 L CA -1.236 53.602 54.840 -0.003 0.000 0.846 255 L CB 1.677 43.731 42.059 -0.009 0.000 1.220 255 L HN 0.475 nan 8.230 nan 0.000 0.423 256 V N 4.441 124.354 119.914 -0.002 0.000 2.406 256 V HA 0.382 4.502 4.120 0.000 0.000 0.272 256 V C 0.109 176.193 176.094 -0.016 0.000 1.043 256 V CA -0.394 61.911 62.300 0.007 0.000 0.915 256 V CB 1.060 32.894 31.823 0.018 0.000 0.988 256 V HN 0.758 nan 8.190 nan 0.000 0.466 257 K N 4.502 124.888 120.400 -0.023 0.000 2.512 257 K HA 0.851 5.171 4.320 0.000 0.000 0.263 257 K C -1.847 174.697 176.600 -0.093 0.000 0.966 257 K CA -1.057 55.187 56.287 -0.073 0.000 0.851 257 K CB 2.620 35.056 32.500 -0.107 0.000 1.395 257 K HN 0.302 nan 8.250 nan 0.000 0.440 258 I N 0.663 121.140 120.570 -0.155 0.000 2.499 258 I HA 0.462 4.632 4.170 0.000 0.000 0.288 258 I C -0.241 175.750 176.117 -0.209 0.000 1.048 258 I CA -0.177 60.968 61.300 -0.258 0.000 1.062 258 I CB 2.191 39.984 38.000 -0.345 0.000 1.238 258 I HN 0.864 nan 8.210 nan 0.000 0.426 259 G N 4.053 112.739 108.800 -0.190 0.000 2.482 259 G HA2 0.757 4.718 3.960 0.000 0.000 0.317 259 G HA3 0.757 4.718 3.960 0.000 0.000 0.317 259 G C -1.459 173.380 174.900 -0.102 0.000 1.241 259 G CA -0.670 44.361 45.100 -0.115 0.000 0.967 259 G HN 0.506 nan 8.290 nan 0.000 0.482 260 K N 0.820 121.186 120.400 -0.057 0.000 2.482 260 K HA 0.602 4.922 4.320 0.000 0.000 0.251 260 K C -1.904 174.686 176.600 -0.017 0.000 0.936 260 K CA -0.811 55.450 56.287 -0.043 0.000 0.791 260 K CB 2.267 34.739 32.500 -0.047 0.000 1.213 260 K HN 0.361 nan 8.250 nan 0.000 0.428 261 L N 3.497 124.718 121.223 -0.003 0.000 2.356 261 L HA 0.498 4.838 4.340 0.000 0.000 0.277 261 L C -1.702 175.178 176.870 0.017 0.000 0.996 261 L CA -0.120 54.724 54.840 0.007 0.000 0.822 261 L CB 1.640 43.713 42.059 0.024 0.000 1.256 261 L HN 0.666 nan 8.230 nan 0.000 0.413 262 N N 5.619 124.306 118.700 -0.022 0.000 2.417 262 N HA 0.614 5.354 4.740 0.000 0.000 0.274 262 N C -1.400 174.074 175.510 -0.059 0.000 0.987 262 N CA -0.480 52.549 53.050 -0.036 0.000 0.912 262 N CB 1.592 40.018 38.487 -0.102 0.000 1.177 262 N HN 0.492 nan 8.380 nan 0.000 0.490 263 L N 2.710 123.949 121.223 0.027 0.000 2.295 263 L HA 0.499 4.839 4.340 0.000 0.000 0.281 263 L C -0.860 176.022 176.870 0.020 0.000 1.018 263 L CA -0.968 53.879 54.840 0.012 0.000 0.841 263 L CB 1.119 43.213 42.059 0.059 0.000 1.218 263 L HN 0.240 nan 8.230 nan 0.000 0.424 264 V N 1.665 121.542 119.914 -0.062 0.000 2.370 264 V HA 0.256 4.376 4.120 0.000 0.000 0.283 264 V C -0.298 175.871 176.094 0.124 0.000 1.023 264 V CA -0.499 61.809 62.300 0.014 0.000 0.857 264 V CB 1.878 33.633 31.823 -0.114 0.000 0.985 264 V HN 0.576 nan 8.190 nan 0.000 0.443 265 D N 5.346 125.829 120.400 0.139 0.000 2.467 265 D HA 0.368 5.008 4.640 0.000 0.000 0.220 265 D C -0.119 176.272 176.300 0.153 0.000 1.103 265 D CA -0.207 53.867 54.000 0.123 0.000 0.886 265 D CB 0.807 41.655 40.800 0.080 0.000 1.025 265 D HN 0.381 nan 8.370 nan 0.000 0.514 266 L N 1.770 123.110 121.223 0.196 0.000 2.464 266 L HA 0.387 4.727 4.340 0.000 0.000 0.264 266 L C 1.254 178.113 176.870 -0.020 0.000 1.199 266 L CA -0.829 54.155 54.840 0.240 0.000 0.818 266 L CB 0.569 42.795 42.059 0.278 0.000 1.102 266 L HN 0.347 nan 8.230 nan 0.000 0.473 267 A N 1.077 123.753 122.820 -0.241 0.000 2.466 267 A HA 0.395 4.715 4.320 0.000 0.000 0.238 267 A C 0.653 178.074 177.584 -0.271 0.000 1.074 267 A CA 0.120 51.915 52.037 -0.404 0.000 0.774 267 A CB -0.102 18.478 19.000 -0.700 0.000 1.015 267 A HN 0.820 nan 8.150 nan 0.000 0.498 268 G N 0.245 108.901 108.800 -0.240 0.000 2.305 268 G HA2 0.321 4.281 3.960 0.000 0.000 0.243 268 G HA3 0.321 4.281 3.960 0.000 0.000 0.243 268 G C 1.029 175.762 174.900 -0.278 0.000 1.288 268 G CA 0.378 45.334 45.100 -0.241 0.000 0.901 268 G HN 1.451 nan 8.290 nan 0.000 0.516 269 S N 1.038 116.501 115.700 -0.395 0.000 2.562 269 S HA -0.023 4.447 4.470 0.000 0.000 0.221 269 S C 0.996 175.477 174.600 -0.200 0.000 0.975 269 S CA 0.354 58.317 58.200 -0.395 0.000 0.918 269 S CB -0.169 62.591 63.200 -0.734 0.000 0.772 269 S HN 0.797 nan 8.310 nan 0.000 0.531 270 E N 2.239 122.343 120.200 -0.159 0.000 2.442 270 E HA 0.071 4.421 4.350 0.000 0.000 0.262 270 E C -0.380 176.181 176.600 -0.064 0.000 1.004 270 E CA -0.064 56.281 56.400 -0.093 0.000 0.928 270 E CB 0.234 29.887 29.700 -0.080 0.000 0.937 270 E HN 0.353 nan 8.360 nan 0.000 0.446 289 N N 2.049 120.732 118.700 -0.028 0.000 2.707 289 N HA 0.239 4.979 4.740 0.000 0.000 0.235 289 N C 0.689 176.220 175.510 0.036 0.000 1.028 289 N CA -0.263 52.782 53.050 -0.008 0.000 0.906 289 N CB 0.960 39.444 38.487 -0.004 0.000 1.131 289 N HN 0.235 nan 8.380 nan 0.000 0.509 290 Q N 1.174 120.989 119.800 0.024 0.000 2.096 290 Q HA -0.095 4.245 4.340 0.000 0.000 0.204 290 Q C 1.258 177.279 176.000 0.034 0.000 0.982 290 Q CA 1.830 57.649 55.803 0.026 0.000 0.850 290 Q CB -0.069 28.677 28.738 0.013 0.000 0.901 290 Q HN 0.532 nan 8.270 nan 0.000 0.422 291 S N -0.332 115.396 115.700 0.046 0.000 2.368 291 S HA -0.087 4.383 4.470 0.000 0.000 0.224 291 S C 1.587 176.182 174.600 -0.009 0.000 1.029 291 S CA 0.992 59.174 58.200 -0.029 0.000 0.988 291 S CB -0.347 62.741 63.200 -0.186 0.000 0.838 291 S HN 0.389 nan 8.310 nan 0.000 0.462 292 L N 1.725 123.026 121.223 0.130 0.000 2.056 292 L HA 0.060 4.401 4.340 0.000 0.000 0.207 292 L C 1.953 178.892 176.870 0.114 0.000 1.078 292 L CA 1.525 56.463 54.840 0.163 0.000 0.749 292 L CB -0.610 41.560 42.059 0.184 0.000 0.901 292 L HN 0.281 nan 8.230 nan 0.000 0.433 293 L N -1.398 119.875 121.223 0.082 0.000 2.046 293 L HA -0.225 4.115 4.340 0.000 0.000 0.208 293 L C 2.295 179.199 176.870 0.058 0.000 1.077 293 L CA 1.779 56.661 54.840 0.070 0.000 0.747 293 L CB -0.969 41.118 42.059 0.046 0.000 0.896 293 L HN 0.267 nan 8.230 nan 0.000 0.432 294 T N 0.068 114.645 114.554 0.038 0.000 2.821 294 T HA -0.162 4.188 4.350 0.000 0.000 0.267 294 T C 1.812 176.517 174.700 0.009 0.000 1.046 294 T CA 1.077 63.187 62.100 0.016 0.000 1.139 294 T CB -0.221 68.653 68.868 0.010 0.000 0.871 294 T HN 0.121 nan 8.240 nan 0.000 0.454 295 L N 1.766 123.005 121.223 0.028 0.000 2.042 295 L HA 0.043 4.383 4.340 0.000 0.000 0.210 295 L C 2.518 179.407 176.870 0.032 0.000 1.076 295 L CA 2.121 56.974 54.840 0.021 0.000 0.749 295 L CB -1.243 40.838 42.059 0.037 0.000 0.893 295 L HN 0.275 nan 8.230 nan 0.000 0.432 296 G N -0.894 107.977 108.800 0.118 0.000 2.418 296 G HA2 -0.274 3.686 3.960 0.000 0.000 0.217 296 G HA3 -0.274 3.686 3.960 0.000 0.000 0.217 296 G C 1.752 176.636 174.900 -0.027 0.000 1.158 296 G CA 0.843 46.009 45.100 0.110 0.000 0.771 296 G HN 0.425 nan 8.290 nan 0.000 0.545 297 R N -0.383 120.108 120.500 -0.015 0.000 2.115 297 R HA 0.046 4.386 4.340 0.000 0.000 0.230 297 R C 2.621 178.858 176.300 -0.104 0.000 1.111 297 R CA 0.799 56.869 56.100 -0.049 0.000 0.976 297 R CB -0.380 29.904 30.300 -0.027 0.000 0.870 297 R HN 0.288 nan 8.270 nan 0.000 0.445 298 V N 1.178 121.017 119.914 -0.126 0.000 2.358 298 V HA -0.223 3.897 4.120 0.000 0.000 0.246 298 V C 2.165 178.147 176.094 -0.186 0.000 1.047 298 V CA 1.680 63.854 62.300 -0.210 0.000 1.035 298 V CB -0.301 31.411 31.823 -0.185 0.000 0.658 298 V HN 0.267 nan 8.190 nan 0.000 0.452 299 I N -0.177 120.294 120.570 -0.166 0.000 2.226 299 I HA -0.247 3.923 4.170 0.000 0.000 0.245 299 I C 2.540 178.549 176.117 -0.179 0.000 1.100 299 I CA 1.861 63.044 61.300 -0.195 0.000 1.374 299 I CB -0.672 37.145 38.000 -0.306 0.000 1.057 299 I HN 0.317 nan 8.210 nan 0.000 0.413 300 T N 0.825 115.281 114.554 -0.164 0.000 2.684 300 T HA -0.206 4.144 4.350 0.000 0.000 0.267 300 T C 2.069 176.706 174.700 -0.106 0.000 1.036 300 T CA 1.604 63.628 62.100 -0.126 0.000 1.148 300 T CB -0.379 68.433 68.868 -0.093 0.000 0.863 300 T HN 0.493 nan 8.240 nan 0.000 0.436 301 A N 1.088 123.840 122.820 -0.114 0.000 1.908 301 A HA -0.016 4.304 4.320 0.000 0.000 0.218 301 A C 2.321 179.842 177.584 -0.105 0.000 1.181 301 A CA 1.289 53.261 52.037 -0.108 0.000 0.627 301 A CB -0.860 18.051 19.000 -0.148 0.000 0.818 301 A HN 0.486 nan 8.150 nan 0.000 0.445 302 L N -0.091 121.060 121.223 -0.121 0.000 2.056 302 L HA -0.147 4.193 4.340 0.000 0.000 0.207 302 L C 2.613 179.439 176.870 -0.074 0.000 1.078 302 L CA 1.498 56.284 54.840 -0.089 0.000 0.749 302 L CB -0.548 41.463 42.059 -0.079 0.000 0.901 302 L HN 0.460 nan 8.230 nan 0.000 0.433 303 V N -3.528 116.333 119.914 -0.088 0.000 2.871 303 V HA -0.084 4.036 4.120 0.000 0.000 0.256 303 V C 1.611 177.667 176.094 -0.063 0.000 1.082 303 V CA 1.150 63.402 62.300 -0.080 0.000 1.105 303 V CB -0.489 31.273 31.823 -0.101 0.000 0.713 303 V HN 0.439 nan 8.190 nan 0.000 0.473 304 E N 0.034 120.197 120.200 -0.060 0.000 2.474 304 E HA 0.204 4.554 4.350 0.000 0.000 0.195 304 E C 0.049 176.627 176.600 -0.037 0.000 1.039 304 E CA -0.277 56.096 56.400 -0.045 0.000 0.881 304 E CB 0.110 29.784 29.700 -0.043 0.000 0.970 304 E HN 0.440 nan 8.360 nan 0.000 0.486 305 R N 0.531 121.007 120.500 -0.040 0.000 3.651 305 R HA -0.108 4.232 4.340 0.000 0.000 0.292 305 R C -0.571 175.715 176.300 -0.024 0.000 1.161 305 R CA 0.686 56.768 56.100 -0.030 0.000 0.787 305 R CB -3.132 27.155 30.300 -0.023 0.000 1.249 305 R HN 0.101 nan 8.270 nan 0.000 0.476 306 T N 1.408 115.943 114.554 -0.031 0.000 2.870 306 T HA 0.188 4.538 4.350 0.000 0.000 0.300 306 T C -0.897 173.798 174.700 -0.008 0.000 0.989 306 T CA -1.025 61.065 62.100 -0.016 0.000 1.139 306 T CB 1.275 70.132 68.868 -0.017 0.000 0.920 306 T HN 0.017 nan 8.240 nan 0.000 0.537 307 P HA -0.134 nan 4.420 nan 0.000 0.215 307 P C 0.420 177.750 177.300 0.049 0.000 1.157 307 P CA 1.095 64.214 63.100 0.032 0.000 0.874 307 P CB 0.079 31.805 31.700 0.042 0.000 0.790 308 H N -0.004 119.044 119.070 -0.035 0.000 2.552 308 H HA 0.286 4.842 4.556 0.000 0.000 0.311 308 H C -1.078 174.190 175.328 -0.101 0.000 1.071 308 H CA -0.504 55.516 56.048 -0.046 0.000 1.307 308 H CB 0.597 30.338 29.762 -0.035 0.000 1.416 308 H HN -0.242 nan 8.280 nan 0.000 0.464 309 V N 8.895 128.454 119.914 -0.592 0.000 2.357 309 V HA 0.177 4.297 4.120 0.000 0.000 0.284 309 V C -1.677 173.913 176.094 -0.839 0.000 1.018 309 V CA -1.508 60.397 62.300 -0.657 0.000 0.841 309 V CB 1.615 32.964 31.823 -0.792 0.000 0.991 309 V HN 0.769 nan 8.190 nan 0.000 0.437 310 P HA -0.006 nan 4.420 nan 0.000 0.277 310 P C 0.468 177.666 177.300 -0.171 0.000 1.617 310 P CA 0.124 63.065 63.100 -0.265 0.000 0.829 310 P CB -0.136 31.526 31.700 -0.063 0.000 1.774 311 Y N 0.917 121.152 120.300 -0.108 0.000 2.151 311 Y HA -0.169 4.381 4.550 0.000 0.000 0.284 311 Y C 2.567 178.449 175.900 -0.030 0.000 1.166 311 Y CA 1.439 59.504 58.100 -0.057 0.000 1.163 311 Y CB -1.000 37.426 38.460 -0.056 0.000 0.974 311 Y HN 0.058 nan 8.280 nan 0.000 0.511 312 R N 0.391 120.976 120.500 0.142 0.000 2.285 312 R HA -0.106 4.234 4.340 0.000 0.000 0.213 312 R C 1.451 177.788 176.300 0.062 0.000 1.068 312 R CA 0.806 56.961 56.100 0.092 0.000 1.004 312 R CB -0.226 30.128 30.300 0.088 0.000 0.873 312 R HN 0.531 nan 8.270 nan 0.000 0.467 313 E N 0.301 120.533 120.200 0.054 0.000 2.511 313 E HA -0.044 4.306 4.350 0.000 0.000 0.196 313 E C 0.134 176.749 176.600 0.026 0.000 1.066 313 E CA 0.406 56.828 56.400 0.038 0.000 0.871 313 E CB 0.292 30.013 29.700 0.034 0.000 0.863 313 E HN 0.173 nan 8.360 nan 0.000 0.520 314 S N -1.054 114.663 115.700 0.028 0.000 2.565 314 S HA 0.271 4.741 4.470 0.000 0.000 0.269 314 S C 0.395 175.001 174.600 0.011 0.000 1.153 314 S CA -1.006 57.202 58.200 0.013 0.000 0.835 314 S CB 1.844 65.046 63.200 0.004 0.000 1.122 314 S HN -0.252 nan 8.310 nan 0.000 0.462 315 K N 0.705 121.103 120.400 -0.002 0.000 2.026 315 K HA -0.018 4.302 4.320 0.000 0.000 0.208 315 K C 1.882 178.481 176.600 -0.002 0.000 1.048 315 K CA 1.364 57.647 56.287 -0.006 0.000 0.929 315 K CB -1.086 31.410 32.500 -0.007 0.000 0.713 315 K HN 0.591 nan 8.250 nan 0.000 0.439 316 L N 1.785 122.991 121.223 -0.028 0.000 2.012 316 L HA -0.199 4.141 4.340 0.000 0.000 0.210 316 L C 2.250 179.139 176.870 0.031 0.000 1.073 316 L CA 2.523 57.341 54.840 -0.036 0.000 0.748 316 L CB -1.146 40.802 42.059 -0.185 0.000 0.891 316 L HN 0.420 nan 8.230 nan 0.000 0.431 317 T N -3.652 110.929 114.554 0.046 0.000 2.995 317 T HA -0.102 4.248 4.350 0.000 0.000 0.269 317 T C 1.979 176.748 174.700 0.115 0.000 1.091 317 T CA 0.901 63.073 62.100 0.121 0.000 1.128 317 T CB -0.391 68.565 68.868 0.148 0.000 0.891 317 T HN 0.377 nan 8.240 nan 0.000 0.492 318 R N 0.463 121.001 120.500 0.063 0.000 2.062 318 R HA 0.270 4.610 4.340 0.000 0.000 0.226 318 R C 2.477 178.774 176.300 -0.004 0.000 1.125 318 R CA 1.166 57.281 56.100 0.025 0.000 0.966 318 R CB -0.423 29.889 30.300 0.019 0.000 0.861 318 R HN 0.385 nan 8.270 nan 0.000 0.433 319 I N 0.897 121.474 120.570 0.010 0.000 2.226 319 I HA -0.246 3.924 4.170 0.000 0.000 0.245 319 I C 1.517 177.639 176.117 0.008 0.000 1.100 319 I CA 1.354 62.659 61.300 0.007 0.000 1.374 319 I CB 0.009 38.019 38.000 0.017 0.000 1.057 319 I HN 0.130 nan 8.210 nan 0.000 0.413 320 L N 0.262 121.508 121.223 0.039 0.000 2.872 320 L HA 0.118 4.458 4.340 0.000 0.000 0.245 320 L C 1.976 178.871 176.870 0.041 0.000 1.211 320 L CA -0.046 54.833 54.840 0.066 0.000 1.013 320 L CB -0.150 42.015 42.059 0.177 0.000 1.326 320 L HN 0.264 nan 8.230 nan 0.000 0.525 321 Q N 1.045 120.801 119.800 -0.074 0.000 2.133 321 Q HA -0.308 4.032 4.340 0.000 0.000 0.208 321 Q C 1.495 177.339 176.000 -0.260 0.000 0.991 321 Q CA 2.415 58.026 55.803 -0.319 0.000 0.867 321 Q CB 0.097 28.513 28.738 -0.536 0.000 0.911 321 Q HN 0.453 nan 8.270 nan 0.000 0.417 322 D N -0.980 119.335 120.400 -0.142 0.000 2.350 322 D HA -0.038 4.602 4.640 0.000 0.000 0.216 322 D C 1.122 177.418 176.300 -0.007 0.000 0.968 322 D CA 0.834 54.785 54.000 -0.081 0.000 0.894 322 D CB 0.068 40.836 40.800 -0.055 0.000 0.909 322 D HN 0.154 nan 8.370 nan 0.000 0.520 323 S N -0.973 114.753 115.700 0.043 0.000 2.548 323 S HA 0.190 4.660 4.470 0.000 0.000 0.215 323 S C 0.562 175.270 174.600 0.180 0.000 0.976 323 S CA -0.062 58.210 58.200 0.121 0.000 0.908 323 S CB 0.393 63.693 63.200 0.167 0.000 0.781 323 S HN 0.222 nan 8.310 nan 0.000 0.519 324 L N 1.344 122.659 121.223 0.153 0.000 2.408 324 L HA 0.503 4.843 4.340 0.000 0.000 0.257 324 L C 0.903 177.887 176.870 0.190 0.000 1.053 324 L CA -0.533 54.418 54.840 0.185 0.000 0.922 324 L CB 0.767 42.987 42.059 0.269 0.000 1.261 324 L HN 0.255 nan 8.230 nan 0.000 0.458 325 G N 1.268 110.135 108.800 0.113 0.000 2.136 325 G HA2 -0.207 3.753 3.960 0.000 0.000 0.242 325 G HA3 -0.207 3.753 3.960 0.000 0.000 0.242 325 G C 0.389 175.329 174.900 0.067 0.000 0.989 325 G CA 0.059 45.216 45.100 0.096 0.000 0.682 325 G HN 0.782 nan 8.290 nan 0.000 0.522 326 G N -1.061 107.762 108.800 0.038 0.000 2.940 326 G HA2 0.589 4.549 3.960 0.000 0.000 0.164 326 G HA3 0.589 4.549 3.960 0.000 0.000 0.164 326 G C 0.715 175.620 174.900 0.008 0.000 1.326 326 G CA -0.240 44.861 45.100 0.001 0.000 1.020 326 G HN 0.298 nan 8.290 nan 0.000 0.586 327 R N -0.661 119.842 120.500 0.004 0.000 2.393 327 R HA 0.199 4.539 4.340 0.000 0.000 0.244 327 R C 0.030 176.342 176.300 0.020 0.000 0.920 327 R CA 0.043 56.151 56.100 0.014 0.000 1.076 327 R CB 0.415 30.729 30.300 0.023 0.000 1.119 327 R HN 0.272 nan 8.270 nan 0.000 0.524 328 T N 1.294 115.859 114.554 0.018 0.000 2.882 328 T HA 0.164 4.514 4.350 0.000 0.000 0.287 328 T C -0.035 174.673 174.700 0.013 0.000 0.992 328 T CA -0.460 61.652 62.100 0.021 0.000 1.076 328 T CB 1.630 70.508 68.868 0.018 0.000 0.961 328 T HN 0.127 nan 8.240 nan 0.000 0.490 329 R N 2.378 122.876 120.500 -0.002 0.000 2.296 329 R HA 0.279 4.620 4.340 0.000 0.000 0.323 329 R C -0.730 175.579 176.300 0.016 0.000 1.067 329 R CA 0.023 56.116 56.100 -0.012 0.000 0.946 329 R CB 0.074 30.346 30.300 -0.046 0.000 0.991 329 R HN 0.563 nan 8.270 nan 0.000 0.448 330 T N 2.566 117.147 114.554 0.046 0.000 2.856 330 T HA 0.416 4.766 4.350 0.000 0.000 0.283 330 T C -0.918 173.846 174.700 0.107 0.000 1.008 330 T CA -0.545 61.613 62.100 0.097 0.000 0.997 330 T CB 1.846 70.823 68.868 0.181 0.000 0.992 330 T HN 0.524 nan 8.240 nan 0.000 0.454 331 S N 1.696 117.477 115.700 0.135 0.000 2.548 331 S HA 0.704 5.174 4.470 0.000 0.000 0.286 331 S C -0.897 173.834 174.600 0.217 0.000 1.098 331 S CA -0.725 57.555 58.200 0.133 0.000 0.930 331 S CB 1.149 64.398 63.200 0.082 0.000 1.070 331 S HN 0.559 nan 8.310 nan 0.000 0.480 332 I N 2.275 122.958 120.570 0.188 0.000 2.498 332 I HA 0.465 4.635 4.170 0.000 0.000 0.290 332 I C -1.088 175.119 176.117 0.151 0.000 1.032 332 I CA -0.541 60.889 61.300 0.217 0.000 1.073 332 I CB 1.612 39.704 38.000 0.153 0.000 1.251 332 I HN 0.457 nan 8.210 nan 0.000 0.426 333 I N 5.696 126.363 120.570 0.162 0.000 2.328 333 I HA 0.446 4.617 4.170 0.000 0.000 0.287 333 I C 0.262 176.446 176.117 0.111 0.000 1.012 333 I CA -0.417 60.951 61.300 0.114 0.000 1.195 333 I CB 1.517 39.580 38.000 0.104 0.000 1.350 333 I HN 0.584 nan 8.210 nan 0.000 0.464 334 A N 4.886 127.733 122.820 0.045 0.000 2.276 334 A HA 0.628 4.948 4.320 0.000 0.000 0.300 334 A C 0.287 177.872 177.584 0.001 0.000 1.235 334 A CA -0.409 51.660 52.037 0.053 0.000 0.867 334 A CB 0.337 19.318 19.000 -0.033 0.000 1.137 334 A HN 0.701 nan 8.150 nan 0.000 0.527 335 T N 0.866 115.433 114.554 0.022 0.000 2.829 335 T HA 0.698 5.048 4.350 0.000 0.000 0.282 335 T C -0.051 174.623 174.700 -0.043 0.000 0.990 335 T CA -0.455 61.637 62.100 -0.013 0.000 1.028 335 T CB 0.613 69.479 68.868 -0.003 0.000 0.951 335 T HN 0.939 nan 8.240 nan 0.000 0.460 336 I N -0.936 119.597 120.570 -0.063 0.000 3.042 336 I HA 0.820 4.990 4.170 0.000 0.000 0.310 336 I C -0.424 175.631 176.117 -0.104 0.000 1.117 336 I CA -1.183 60.070 61.300 -0.079 0.000 1.003 336 I CB 2.307 40.258 38.000 -0.081 0.000 1.228 336 I HN 0.676 nan 8.210 nan 0.000 0.443 337 S N 2.324 117.955 115.700 -0.114 0.000 2.565 337 S HA 0.629 5.100 4.470 0.000 0.000 0.290 337 S C -1.951 172.533 174.600 -0.193 0.000 1.150 337 S CA -1.543 56.560 58.200 -0.162 0.000 1.058 337 S CB 1.500 64.623 63.200 -0.128 0.000 1.032 337 S HN 0.699 nan 8.310 nan 0.000 0.510 338 P HA 0.254 nan 4.420 nan 0.000 0.261 338 P C 0.040 177.206 177.300 -0.224 0.000 1.268 338 P CA 0.006 62.898 63.100 -0.347 0.000 0.833 338 P CB -0.018 31.301 31.700 -0.635 0.000 1.231 339 A N 1.058 123.783 122.820 -0.159 0.000 2.401 339 A HA 0.314 4.634 4.320 0.000 0.000 0.259 339 A C 1.668 179.240 177.584 -0.019 0.000 1.103 339 A CA 0.167 52.228 52.037 0.039 0.000 0.789 339 A CB 0.222 19.274 19.000 0.087 0.000 1.035 339 A HN 0.197 nan 8.150 nan 0.000 0.491 340 S N 2.460 118.122 115.700 -0.062 0.000 2.419 340 S HA -0.153 4.317 4.470 0.000 0.000 0.233 340 S C 1.529 176.129 174.600 -0.001 0.000 1.016 340 S CA 1.435 59.604 58.200 -0.052 0.000 0.974 340 S CB -0.649 62.499 63.200 -0.088 0.000 0.786 340 S HN 0.624 nan 8.310 nan 0.000 0.492 341 L N 1.396 122.623 121.223 0.007 0.000 2.265 341 L HA 0.004 4.344 4.340 0.000 0.000 0.215 341 L C 1.346 178.219 176.870 0.005 0.000 1.117 341 L CA 0.845 55.694 54.840 0.015 0.000 0.782 341 L CB -0.481 41.590 42.059 0.020 0.000 0.914 341 L HN 0.395 nan 8.230 nan 0.000 0.441 342 N N -0.427 118.270 118.700 -0.006 0.000 2.238 342 N HA 0.022 4.762 4.740 0.000 0.000 0.222 342 N C 1.503 177.008 175.510 -0.009 0.000 1.133 342 N CA -0.034 53.007 53.050 -0.015 0.000 0.854 342 N CB 0.745 39.212 38.487 -0.033 0.000 1.041 342 N HN 0.149 nan 8.380 nan 0.000 0.510 343 L N 1.958 123.183 121.223 0.003 0.000 1.997 343 L HA -0.225 4.115 4.340 0.000 0.000 0.216 343 L C 2.292 179.175 176.870 0.021 0.000 1.074 343 L CA 2.009 56.859 54.840 0.016 0.000 0.763 343 L CB -0.555 41.522 42.059 0.029 0.000 0.890 343 L HN 0.214 nan 8.230 nan 0.000 0.434 344 E N -1.076 119.136 120.200 0.020 0.000 2.058 344 E HA -0.254 4.096 4.350 0.000 0.000 0.194 344 E C 1.962 178.574 176.600 0.019 0.000 0.997 344 E CA 1.530 57.945 56.400 0.024 0.000 0.801 344 E CB -0.093 29.620 29.700 0.021 0.000 0.746 344 E HN 0.566 nan 8.360 nan 0.000 0.450 345 E N -0.154 120.048 120.200 0.004 0.000 2.152 345 E HA -0.100 4.250 4.350 0.000 0.000 0.192 345 E C 2.168 178.764 176.600 -0.007 0.000 0.983 345 E CA 1.159 57.555 56.400 -0.006 0.000 0.818 345 E CB -0.293 29.390 29.700 -0.028 0.000 0.758 345 E HN 0.284 nan 8.360 nan 0.000 0.467 346 T N 1.843 116.390 114.554 -0.012 0.000 2.746 346 T HA -0.066 4.284 4.350 0.000 0.000 0.267 346 T C 2.088 176.775 174.700 -0.022 0.000 1.039 346 T CA 0.713 62.799 62.100 -0.023 0.000 1.142 346 T CB -0.154 68.700 68.868 -0.025 0.000 0.866 346 T HN 0.090 nan 8.240 nan 0.000 0.444 347 L N 0.676 121.904 121.223 0.008 0.000 2.093 347 L HA -0.085 4.255 4.340 0.000 0.000 0.208 347 L C 2.861 179.746 176.870 0.024 0.000 1.085 347 L CA 1.035 55.889 54.840 0.024 0.000 0.755 347 L CB -0.584 41.524 42.059 0.082 0.000 0.904 347 L HN 0.285 nan 8.230 nan 0.000 0.435 348 S N -0.809 114.919 115.700 0.047 0.000 2.368 348 S HA -0.191 4.279 4.470 0.000 0.000 0.225 348 S C 1.992 176.662 174.600 0.117 0.000 1.030 348 S CA 2.045 60.296 58.200 0.084 0.000 0.999 348 S CB -0.157 63.087 63.200 0.073 0.000 0.844 348 S HN 0.412 nan 8.310 nan 0.000 0.459 349 T N 2.693 117.299 114.554 0.087 0.000 2.737 349 T HA 0.046 4.397 4.350 0.000 0.000 0.265 349 T C 1.735 176.484 174.700 0.081 0.000 1.038 349 T CA 1.438 63.626 62.100 0.146 0.000 1.144 349 T CB -0.372 68.549 68.868 0.089 0.000 0.866 349 T HN 0.319 nan 8.240 nan 0.000 0.434 350 L N 0.762 121.948 121.223 -0.062 0.000 2.046 350 L HA -0.079 4.262 4.340 0.000 0.000 0.208 350 L C 2.907 179.731 176.870 -0.077 0.000 1.077 350 L CA 1.130 55.858 54.840 -0.187 0.000 0.747 350 L CB -0.516 41.132 42.059 -0.684 0.000 0.896 350 L HN 0.171 nan 8.230 nan 0.000 0.432 351 E N -0.452 119.722 120.200 -0.044 0.000 2.077 351 E HA -0.259 4.092 4.350 0.000 0.000 0.193 351 E C 2.007 178.709 176.600 0.171 0.000 0.989 351 E CA 1.424 57.906 56.400 0.136 0.000 0.800 351 E CB -0.378 29.414 29.700 0.154 0.000 0.746 351 E HN 0.481 nan 8.360 nan 0.000 0.452 352 Y N 1.364 121.670 120.300 0.010 0.000 2.145 352 Y HA -0.209 4.341 4.550 0.000 0.000 0.286 352 Y C 2.329 178.170 175.900 -0.099 0.000 1.145 352 Y CA 1.809 59.861 58.100 -0.079 0.000 1.148 352 Y CB -0.395 37.958 38.460 -0.178 0.000 0.981 352 Y HN 0.012 nan 8.280 nan 0.000 0.507 353 A N -1.013 121.936 122.820 0.216 0.000 1.930 353 A HA -0.238 4.082 4.320 0.000 0.000 0.217 353 A C 2.004 179.776 177.584 0.314 0.000 1.175 353 A CA 1.894 54.056 52.037 0.208 0.000 0.627 353 A CB -1.241 17.863 19.000 0.175 0.000 0.815 353 A HN 0.714 nan 8.150 nan 0.000 0.443 354 H N -0.308 118.930 119.070 0.280 0.000 2.387 354 H HA -0.028 4.528 4.556 0.000 0.000 0.299 354 H C 2.253 177.574 175.328 -0.011 0.000 1.090 354 H CA 1.961 58.057 56.048 0.080 0.000 1.332 354 H CB -0.042 29.739 29.762 0.032 0.000 1.386 354 H HN 0.444 nan 8.280 nan 0.000 0.516 355 R N -0.350 120.152 120.500 0.003 0.000 2.081 355 R HA -0.037 4.304 4.340 0.000 0.000 0.235 355 R C 2.484 178.677 176.300 -0.179 0.000 1.131 355 R CA 0.986 57.018 56.100 -0.113 0.000 0.960 355 R CB -0.257 29.953 30.300 -0.150 0.000 0.856 355 R HN 0.354 nan 8.270 nan 0.000 0.436 356 A N 1.448 124.148 122.820 -0.200 0.000 2.076 356 A HA -0.187 4.133 4.320 0.000 0.000 0.220 356 A C 1.695 179.210 177.584 -0.115 0.000 1.160 356 A CA 1.287 53.212 52.037 -0.186 0.000 0.653 356 A CB -0.283 18.604 19.000 -0.187 0.000 0.801 356 A HN 0.237 nan 8.150 nan 0.000 0.455 357 K N -0.239 120.090 120.400 -0.119 0.000 2.281 357 K HA -0.136 4.184 4.320 0.000 0.000 0.203 357 K C 0.514 177.047 176.600 -0.112 0.000 1.046 357 K CA 1.456 57.675 56.287 -0.112 0.000 0.938 357 K CB -0.223 32.156 32.500 -0.201 0.000 0.737 357 K HN 0.537 nan 8.250 nan 0.000 0.458 358 N N 0.435 119.060 118.700 -0.126 0.000 2.314 358 N HA 0.117 4.857 4.740 0.000 0.000 0.200 358 N C -0.380 175.085 175.510 -0.075 0.000 1.135 358 N CA 0.196 53.187 53.050 -0.099 0.000 0.835 358 N CB 0.232 38.657 38.487 -0.103 0.000 0.989 358 N HN 0.081 nan 8.380 nan 0.000 0.478 359 I N 0.981 121.509 120.570 -0.069 0.000 2.395 359 I HA 0.159 4.329 4.170 0.000 0.000 0.289 359 I C -0.603 175.498 176.117 -0.027 0.000 1.023 359 I CA -0.719 60.552 61.300 -0.048 0.000 1.350 359 I CB 0.861 38.833 38.000 -0.047 0.000 1.409 359 I HN -0.161 nan 8.210 nan 0.000 0.507 360 L N 7.211 128.424 121.223 -0.017 0.000 2.322 360 L HA 0.445 4.785 4.340 0.000 0.000 0.281 360 L C -0.116 176.756 176.870 0.004 0.000 1.014 360 L CA -0.028 54.806 54.840 -0.010 0.000 0.815 360 L CB 1.015 43.066 42.059 -0.014 0.000 1.247 360 L HN 0.553 nan 8.230 nan 0.000 0.421 361 N N 1.973 120.675 118.700 0.003 0.000 2.619 361 N HA 0.766 5.506 4.740 0.000 0.000 0.294 361 N C -0.992 174.516 175.510 -0.004 0.000 1.279 361 N CA -0.976 52.079 53.050 0.009 0.000 0.867 361 N CB 2.049 40.544 38.487 0.014 0.000 1.329 361 N HN 0.450 nan 8.380 nan 0.000 0.557 362 K N 0.000 120.398 120.400 -0.003 0.000 2.780 362 K HA 0.000 4.320 4.320 0.000 0.000 0.191 362 K CA 0.000 56.281 56.287 -0.010 0.000 0.838 362 K CB 0.000 32.499 32.500 -0.001 0.000 1.064 362 K HN 0.000 nan 8.250 nan 0.000 0.543