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 2thi_1_B DATA FIRST_RESID 9 DATA SEQUENCE ITLKVAIYPY VPDPARFQAA VLDQWQRQEP GVKLEFTDWD SYSADPPDDL DATA SEQUENCE DVFVLDSIFL SHFVDAGYLL PFGSQDIDQA EDVLPFALQG AKRNGEVYGL DATA SEQUENCE PQILCTNLLF YRKGDLKIGQ VDNIYELYKK IGTSHSEQIP PPQNKGLLIN DATA SEQUENCE MAGGTTKASM YLEALIDVTG QYTEYDLLPP LDPLNDKVIR GLRLLINMAG DATA SEQUENCE EKPSQYVPED GDAYVRASWF AQGSGRAFIG YSESMMRMGD YAEQVRFKPI DATA SEQUENCE SSSAGQDIPL FYSDVVSVNS KTAHPELAKK LANVMASADT VEQALRPQAD DATA SEQUENCE GQYPQYLLPA RHQVYEALMQ DYPIYSELAQ IVNKPSNRVF RLGPEVRTWL DATA SEQUENCE KDAKQVLPEA LG 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 9 I HA 0.000 nan 4.170 nan 0.000 0.288 9 I C 0.000 176.087 176.117 -0.050 0.000 1.063 9 I CA 0.000 61.259 61.300 -0.069 0.000 1.566 9 I CB 0.000 37.885 38.000 -0.192 0.000 1.214 10 T N 6.458 120.987 114.554 -0.041 0.000 2.809 10 T HA 0.616 4.978 4.350 0.019 0.000 0.284 10 T C -0.463 174.205 174.700 -0.053 0.000 0.992 10 T CA -0.505 61.576 62.100 -0.033 0.000 0.957 10 T CB 1.495 70.353 68.868 -0.016 0.000 0.942 10 T HN 0.256 nan 8.240 nan 0.000 0.439 11 L N 3.482 124.648 121.223 -0.095 0.000 2.282 11 L HA 0.483 4.834 4.340 0.019 0.000 0.288 11 L C 0.361 177.115 176.870 -0.193 0.000 1.033 11 L CA -0.870 53.888 54.840 -0.136 0.000 0.807 11 L CB 1.273 43.210 42.059 -0.203 0.000 1.209 11 L HN 0.395 nan 8.230 nan 0.000 0.423 12 K N 3.294 123.605 120.400 -0.148 0.000 2.276 12 K HA 0.528 4.859 4.320 0.019 0.000 0.285 12 K C -0.786 175.704 176.600 -0.184 0.000 1.062 12 K CA -0.437 55.757 56.287 -0.155 0.000 0.918 12 K CB 1.730 34.177 32.500 -0.089 0.000 1.055 12 K HN 0.283 nan 8.250 nan 0.000 0.477 13 V N 0.805 120.560 119.914 -0.265 0.000 3.046 13 V HA 0.814 4.946 4.120 0.019 0.000 0.316 13 V C -0.651 175.449 176.094 0.011 0.000 1.104 13 V CA -1.185 60.987 62.300 -0.212 0.000 1.006 13 V CB 1.858 33.393 31.823 -0.479 0.000 1.058 13 V HN 0.849 nan 8.190 nan 0.000 0.440 14 A N 2.644 125.565 122.820 0.168 0.000 2.429 14 A HA 0.820 5.152 4.320 0.019 0.000 0.289 14 A C -0.813 176.978 177.584 0.347 0.000 1.043 14 A CA -0.511 51.713 52.037 0.312 0.000 0.722 14 A CB 1.097 20.332 19.000 0.392 0.000 1.243 14 A HN 1.010 nan 8.150 nan 0.000 0.415 15 I N -0.935 119.820 120.570 0.308 0.000 2.783 15 I HA 0.600 4.781 4.170 0.019 0.000 0.312 15 I C -0.134 176.089 176.117 0.176 0.000 0.988 15 I CA -1.003 60.434 61.300 0.228 0.000 1.182 15 I CB 0.924 39.022 38.000 0.162 0.000 1.368 15 I HN 0.636 nan 8.210 nan 0.000 0.511 16 Y N 5.329 125.611 120.300 -0.030 0.000 2.496 16 Y HA 0.261 4.822 4.550 0.018 0.000 0.334 16 Y C -1.633 174.160 175.900 -0.179 0.000 1.080 16 Y CA -1.917 56.146 58.100 -0.061 0.000 1.355 16 Y CB 0.671 39.097 38.460 -0.056 0.000 1.193 16 Y HN 0.450 nan 8.280 nan 0.000 0.523 17 P HA -0.137 nan 4.420 nan 0.000 0.224 17 P C -0.234 176.625 177.300 -0.735 0.000 1.157 17 P CA 1.143 63.840 63.100 -0.670 0.000 0.799 17 P CB 0.107 31.326 31.700 -0.803 0.000 0.809 18 Y N 1.892 121.775 120.300 -0.694 0.000 2.971 18 Y HA 0.220 4.782 4.550 0.020 0.000 0.384 18 Y C 1.088 176.979 175.900 -0.014 0.000 1.166 18 Y CA -0.637 57.245 58.100 -0.362 0.000 1.973 18 Y CB -0.960 37.245 38.460 -0.426 0.000 2.082 18 Y HN -0.150 nan 8.280 nan 0.000 0.420 19 V N -3.083 116.901 119.914 0.116 0.000 3.040 19 V HA 0.527 4.659 4.120 0.019 0.000 0.312 19 V C -2.271 173.970 176.094 0.245 0.000 1.115 19 V CA -2.734 59.694 62.300 0.215 0.000 0.998 19 V CB 2.110 34.002 31.823 0.115 0.000 1.042 19 V HN -0.058 nan 8.190 nan 0.000 0.433 20 P HA -0.073 nan 4.420 nan 0.000 0.216 20 P C -0.044 177.327 177.300 0.118 0.000 1.153 20 P CA 1.907 65.051 63.100 0.073 0.000 0.858 20 P CB 0.136 31.772 31.700 -0.107 0.000 0.789 21 D N -3.206 117.280 120.400 0.142 0.000 2.336 21 D HA 0.170 4.822 4.640 0.019 0.000 0.248 21 D C -2.237 174.177 176.300 0.190 0.000 1.326 21 D CA -2.230 51.844 54.000 0.123 0.000 0.973 21 D CB 0.697 41.543 40.800 0.077 0.000 1.255 21 D HN -0.166 nan 8.370 nan 0.000 0.558 22 P HA -0.079 nan 4.420 nan 0.000 0.215 22 P C 1.263 178.630 177.300 0.112 0.000 1.157 22 P CA 1.510 64.675 63.100 0.108 0.000 0.868 22 P CB 0.258 31.950 31.700 -0.012 0.000 0.788 23 A N -0.296 122.544 122.820 0.034 0.000 2.032 23 A HA -0.255 4.076 4.320 0.019 0.000 0.221 23 A C 2.312 179.891 177.584 -0.008 0.000 1.165 23 A CA 1.577 53.603 52.037 -0.019 0.000 0.645 23 A CB -1.136 17.848 19.000 -0.027 0.000 0.807 23 A HN 0.056 nan 8.150 nan 0.000 0.453 24 R N -2.219 118.301 120.500 0.033 0.000 2.148 24 R HA -0.034 4.317 4.340 0.019 0.000 0.223 24 R C 1.634 177.886 176.300 -0.080 0.000 1.088 24 R CA 1.235 57.311 56.100 -0.039 0.000 0.985 24 R CB -0.251 30.003 30.300 -0.078 0.000 0.880 24 R HN 0.594 nan 8.270 nan 0.000 0.451 25 F N 0.508 120.436 119.950 -0.037 0.000 2.098 25 F HA -0.147 4.391 4.527 0.019 0.000 0.294 25 F C 2.776 178.551 175.800 -0.040 0.000 1.107 25 F CA 1.438 59.431 58.000 -0.012 0.000 1.234 25 F CB -0.434 38.581 39.000 0.023 0.000 1.002 25 F HN 0.036 nan 8.300 nan 0.000 0.472 26 Q N 0.524 120.356 119.800 0.053 0.000 2.096 26 Q HA -0.238 4.113 4.340 0.019 0.000 0.204 26 Q C 2.269 178.174 176.000 -0.158 0.000 0.982 26 Q CA 1.867 57.511 55.803 -0.266 0.000 0.850 26 Q CB -0.313 28.073 28.738 -0.586 0.000 0.901 26 Q HN 0.379 nan 8.270 nan 0.000 0.422 27 A N 0.761 123.525 122.820 -0.094 0.000 1.877 27 A HA -0.125 4.206 4.320 0.019 0.000 0.216 27 A C 2.318 179.905 177.584 0.005 0.000 1.186 27 A CA 1.794 53.805 52.037 -0.043 0.000 0.620 27 A CB -1.099 17.874 19.000 -0.045 0.000 0.822 27 A HN 0.596 nan 8.150 nan 0.000 0.443 28 A N -0.651 122.163 122.820 -0.010 0.000 1.877 28 A HA -0.013 4.319 4.320 0.019 0.000 0.216 28 A C 2.265 179.896 177.584 0.078 0.000 1.186 28 A CA 1.842 53.879 52.037 0.000 0.000 0.620 28 A CB -1.007 17.946 19.000 -0.078 0.000 0.822 28 A HN 0.381 nan 8.150 nan 0.000 0.443 29 V N -0.417 119.578 119.914 0.134 0.000 2.261 29 V HA -0.236 3.895 4.120 0.019 0.000 0.246 29 V C 2.503 178.758 176.094 0.269 0.000 1.047 29 V CA 2.062 64.491 62.300 0.215 0.000 1.015 29 V CB -0.735 31.270 31.823 0.302 0.000 0.642 29 V HN 0.575 nan 8.190 nan 0.000 0.446 30 L N 0.552 121.951 121.223 0.293 0.000 2.046 30 L HA -0.196 4.156 4.340 0.019 0.000 0.208 30 L C 2.095 179.114 176.870 0.248 0.000 1.077 30 L CA 2.532 57.562 54.840 0.317 0.000 0.747 30 L CB -0.811 41.418 42.059 0.284 0.000 0.896 30 L HN 0.500 nan 8.230 nan 0.000 0.432 31 D N -1.694 118.803 120.400 0.163 0.000 2.084 31 D HA -0.219 4.432 4.640 0.019 0.000 0.194 31 D C 2.027 178.399 176.300 0.120 0.000 0.990 31 D CA 1.273 55.340 54.000 0.112 0.000 0.826 31 D CB 0.039 40.877 40.800 0.064 0.000 0.971 31 D HN 0.332 nan 8.370 nan 0.000 0.453 32 Q N -0.643 119.241 119.800 0.141 0.000 2.167 32 Q HA -0.129 4.222 4.340 0.019 0.000 0.202 32 Q C 2.078 178.195 176.000 0.195 0.000 0.970 32 Q CA 0.665 56.550 55.803 0.136 0.000 0.855 32 Q CB -0.555 28.261 28.738 0.130 0.000 0.911 32 Q HN 0.619 nan 8.270 nan 0.000 0.438 33 W N 1.838 123.164 121.300 0.043 0.000 2.355 33 W HA -0.224 4.447 4.660 0.019 0.000 0.309 33 W C 1.670 178.201 176.519 0.021 0.000 1.206 33 W CA 1.242 58.607 57.345 0.033 0.000 1.284 33 W CB 0.085 29.571 29.460 0.043 0.000 1.145 33 W HN 0.277 nan 8.180 nan 0.000 0.502 34 Q N 0.038 119.889 119.800 0.084 0.000 2.152 34 Q HA -0.256 4.096 4.340 0.019 0.000 0.206 34 Q C 2.224 178.158 176.000 -0.110 0.000 0.985 34 Q CA 1.993 57.770 55.803 -0.043 0.000 0.863 34 Q CB -0.296 28.467 28.738 0.041 0.000 0.904 34 Q HN 0.373 nan 8.270 nan 0.000 0.422 35 R N 0.044 120.505 120.500 -0.065 0.000 2.092 35 R HA -0.133 4.218 4.340 0.019 0.000 0.231 35 R C 2.121 178.343 176.300 -0.131 0.000 1.119 35 R CA 1.321 57.378 56.100 -0.072 0.000 0.970 35 R CB -0.035 30.248 30.300 -0.028 0.000 0.864 35 R HN 0.379 nan 8.270 nan 0.000 0.440 36 Q N -0.336 119.342 119.800 -0.204 0.000 2.324 36 Q HA 0.047 4.398 4.340 0.019 0.000 0.207 36 Q C 0.065 175.795 176.000 -0.451 0.000 0.928 36 Q CA 0.592 56.230 55.803 -0.273 0.000 0.890 36 Q CB 0.802 29.404 28.738 -0.226 0.000 1.001 36 Q HN 0.129 nan 8.270 nan 0.000 0.517 37 E N 0.633 120.384 120.200 -0.747 0.000 3.386 37 E HA 0.133 4.494 4.350 0.019 0.000 0.236 37 E C -2.164 174.072 176.600 -0.606 0.000 1.227 37 E CA -1.300 54.603 56.400 -0.827 0.000 0.970 37 E CB 1.323 30.124 29.700 -1.499 0.000 1.343 37 E HN 0.144 nan 8.360 nan 0.000 0.397 38 P HA -0.094 nan 4.420 nan 0.000 0.223 38 P C 1.189 178.424 177.300 -0.109 0.000 1.151 38 P CA 0.743 63.740 63.100 -0.171 0.000 0.787 38 P CB 0.358 31.989 31.700 -0.116 0.000 0.788 39 G N -0.099 108.625 108.800 -0.126 0.000 2.623 39 G HA2 0.065 4.036 3.960 0.019 0.000 0.214 39 G HA3 0.065 4.036 3.960 0.019 0.000 0.214 39 G C 0.476 175.359 174.900 -0.029 0.000 1.138 39 G CA 0.109 45.168 45.100 -0.068 0.000 0.794 39 G HN 0.191 nan 8.290 nan 0.000 0.535 40 V N 1.125 121.034 119.914 -0.008 0.000 2.394 40 V HA 0.347 4.478 4.120 0.019 0.000 0.282 40 V C -0.046 176.202 176.094 0.257 0.000 1.031 40 V CA -1.237 61.141 62.300 0.131 0.000 0.881 40 V CB 1.787 33.773 31.823 0.272 0.000 0.982 40 V HN 0.013 nan 8.190 nan 0.000 0.451 41 K N 5.091 125.578 120.400 0.146 0.000 2.227 41 K HA 0.498 4.829 4.320 0.019 0.000 0.280 41 K C -1.008 175.618 176.600 0.044 0.000 1.041 41 K CA -0.392 55.964 56.287 0.114 0.000 0.905 41 K CB 1.033 33.566 32.500 0.055 0.000 1.068 41 K HN 0.585 nan 8.250 nan 0.000 0.470 42 L N 3.418 124.643 121.223 0.003 0.000 2.289 42 L HA 0.330 4.682 4.340 0.019 0.000 0.285 42 L C 0.282 177.027 176.870 -0.208 0.000 1.049 42 L CA -0.349 54.347 54.840 -0.241 0.000 0.804 42 L CB 1.203 43.002 42.059 -0.433 0.000 1.195 42 L HN 0.601 nan 8.230 nan 0.000 0.428 43 E N 3.405 123.437 120.200 -0.280 0.000 2.207 43 E HA 0.335 4.696 4.350 0.019 0.000 0.250 43 E C -1.245 175.249 176.600 -0.175 0.000 0.890 43 E CA -0.652 55.672 56.400 -0.125 0.000 0.749 43 E CB 0.843 30.510 29.700 -0.054 0.000 1.193 43 E HN 0.274 nan 8.360 nan 0.000 0.423 44 F N 2.012 121.961 119.950 -0.001 0.000 2.471 44 F HA 0.231 4.769 4.527 0.019 0.000 0.353 44 F C 0.853 176.664 175.800 0.019 0.000 1.113 44 F CA 0.284 58.290 58.000 0.011 0.000 1.262 44 F CB 1.240 40.251 39.000 0.018 0.000 1.146 44 F HN 0.204 nan 8.300 nan 0.000 0.578 45 T N 1.297 115.974 114.554 0.204 0.000 2.901 45 T HA 0.285 4.646 4.350 0.019 0.000 0.293 45 T C -1.251 173.544 174.700 0.158 0.000 1.084 45 T CA -1.022 61.161 62.100 0.138 0.000 1.008 45 T CB 1.585 70.504 68.868 0.085 0.000 1.170 45 T HN 0.240 nan 8.240 nan 0.000 0.509 46 D N 1.066 121.536 120.400 0.116 0.000 2.280 46 D HA 0.383 5.034 4.640 0.019 0.000 0.243 46 D C -1.132 175.267 176.300 0.165 0.000 1.129 46 D CA 0.110 54.164 54.000 0.090 0.000 0.848 46 D CB 0.975 41.791 40.800 0.027 0.000 1.107 46 D HN 0.478 nan 8.370 nan 0.000 0.471 47 W N 2.801 124.074 121.300 -0.045 0.000 3.405 47 W HA 0.210 4.882 4.660 0.020 0.000 0.329 47 W C -1.869 174.623 176.519 -0.045 0.000 1.142 47 W CA -0.702 56.607 57.345 -0.061 0.000 1.235 47 W CB 1.320 30.731 29.460 -0.083 0.000 1.341 47 W HN 0.044 nan 8.180 nan 0.000 0.481 48 D N 2.695 122.530 120.400 -0.941 0.000 2.440 48 D HA 0.198 4.850 4.640 0.019 0.000 0.239 48 D C 1.193 176.803 176.300 -1.149 0.000 1.084 48 D CA 0.186 53.709 54.000 -0.794 0.000 0.843 48 D CB 1.844 42.446 40.800 -0.330 0.000 1.097 48 D HN 0.309 nan 8.370 nan 0.000 0.531 49 S N 2.959 117.904 115.700 -1.259 0.000 2.419 49 S HA -0.235 4.246 4.470 0.019 0.000 0.235 49 S C 1.703 175.795 174.600 -0.845 0.000 1.019 49 S CA 0.757 58.396 58.200 -0.935 0.000 0.982 49 S CB -0.576 62.451 63.200 -0.289 0.000 0.789 49 S HN 0.592 nan 8.310 nan 0.000 0.490 50 Y N 2.611 122.641 120.300 -0.451 0.000 2.421 50 Y HA -0.038 4.523 4.550 0.019 0.000 0.292 50 Y C 2.923 178.672 175.900 -0.251 0.000 1.136 50 Y CA 1.152 59.100 58.100 -0.253 0.000 1.255 50 Y CB -0.049 38.453 38.460 0.070 0.000 0.991 50 Y HN 0.609 nan 8.280 nan 0.000 0.552 51 S N -2.140 113.470 115.700 -0.149 0.000 2.549 51 S HA 0.632 5.113 4.470 0.019 0.000 0.225 51 S C 0.528 175.064 174.600 -0.105 0.000 1.039 51 S CA 0.070 58.213 58.200 -0.094 0.000 0.942 51 S CB 0.414 63.580 63.200 -0.058 0.000 0.881 51 S HN 0.116 nan 8.310 nan 0.000 0.503 52 A N 0.757 123.479 122.820 -0.163 0.000 2.606 52 A HA 0.687 5.018 4.320 0.019 0.000 0.293 52 A C -1.727 175.956 177.584 0.164 0.000 1.082 52 A CA -0.701 51.340 52.037 0.006 0.000 0.685 52 A CB 0.898 19.934 19.000 0.059 0.000 1.284 52 A HN 0.129 nan 8.150 nan 0.000 0.408 53 D N 0.827 121.294 120.400 0.111 0.000 2.358 53 D HA 0.462 5.113 4.640 0.019 0.000 0.244 53 D C -2.462 173.597 176.300 -0.402 0.000 1.163 53 D CA -1.007 52.905 54.000 -0.147 0.000 0.945 53 D CB 0.383 41.038 40.800 -0.243 0.000 1.152 53 D HN 0.156 nan 8.370 nan 0.000 0.451 54 P HA 0.170 nan 4.420 nan 0.000 0.266 54 P C -2.377 174.383 177.300 -0.900 0.000 1.215 54 P CA -0.656 61.607 63.100 -1.395 0.000 0.763 54 P CB 0.127 30.801 31.700 -1.710 0.000 0.806 55 P HA 0.012 nan 4.420 nan 0.000 0.269 55 P C 0.313 177.413 177.300 -0.334 0.000 1.215 55 P CA 0.200 63.069 63.100 -0.384 0.000 0.780 55 P CB 0.481 32.009 31.700 -0.287 0.000 0.898 56 D N 0.482 120.757 120.400 -0.208 0.000 2.309 56 D HA -0.147 4.504 4.640 0.019 0.000 0.212 56 D C 1.099 177.328 176.300 -0.118 0.000 0.968 56 D CA 1.215 55.130 54.000 -0.142 0.000 0.882 56 D CB -0.275 40.474 40.800 -0.086 0.000 0.918 56 D HN 0.527 nan 8.370 nan 0.000 0.503 57 D N -0.364 119.960 120.400 -0.127 0.000 2.360 57 D HA -0.051 4.601 4.640 0.019 0.000 0.210 57 D C 0.539 176.779 176.300 -0.100 0.000 1.047 57 D CA -0.348 53.596 54.000 -0.093 0.000 0.854 57 D CB -0.149 40.608 40.800 -0.072 0.000 0.936 57 D HN 0.085 nan 8.370 nan 0.000 0.514 58 L N 2.296 123.427 121.223 -0.154 0.000 2.295 58 L HA 0.177 4.528 4.340 0.019 0.000 0.288 58 L C 0.803 177.659 176.870 -0.023 0.000 1.079 58 L CA 0.011 54.771 54.840 -0.134 0.000 0.830 58 L CB 0.750 42.623 42.059 -0.310 0.000 1.200 58 L HN -0.182 nan 8.230 nan 0.000 0.438 59 D N 3.283 123.664 120.400 -0.031 0.000 2.085 59 D HA -0.044 4.607 4.640 0.019 0.000 0.199 59 D C 0.217 176.452 176.300 -0.108 0.000 0.981 59 D CA 1.299 55.271 54.000 -0.046 0.000 0.834 59 D CB 0.245 41.005 40.800 -0.066 0.000 0.992 59 D HN 0.311 nan 8.370 nan 0.000 0.457 60 V N 0.619 120.452 119.914 -0.135 0.000 2.864 60 V HA 0.530 4.661 4.120 0.019 0.000 0.314 60 V C -0.666 175.358 176.094 -0.115 0.000 1.073 60 V CA -0.838 61.295 62.300 -0.278 0.000 0.956 60 V CB 1.840 33.528 31.823 -0.225 0.000 1.023 60 V HN 0.157 nan 8.190 nan 0.000 0.435 61 F N 1.006 120.941 119.950 -0.025 0.000 2.725 61 F HA 0.764 5.302 4.527 0.019 0.000 0.309 61 F C -1.243 174.684 175.800 0.212 0.000 1.132 61 F CA -1.262 56.775 58.000 0.062 0.000 0.957 61 F CB 0.903 39.813 39.000 -0.150 0.000 1.286 61 F HN 0.201 nan 8.300 nan 0.000 0.440 62 V N 3.074 123.327 119.914 0.565 0.000 2.472 62 V HA 0.795 4.926 4.120 0.019 0.000 0.290 62 V C -0.171 176.339 176.094 0.694 0.000 1.037 62 V CA -0.607 61.978 62.300 0.475 0.000 0.908 62 V CB 1.261 33.275 31.823 0.318 0.000 0.985 62 V HN 0.882 nan 8.190 nan 0.000 0.454 63 L N 0.625 122.186 121.223 0.562 0.000 2.376 63 L HA 0.753 5.104 4.340 0.019 0.000 0.258 63 L C -0.521 176.526 176.870 0.296 0.000 1.013 63 L CA -0.715 54.471 54.840 0.578 0.000 0.822 63 L CB 1.946 44.493 42.059 0.813 0.000 1.388 63 L HN 0.466 nan 8.230 nan 0.000 0.413 64 D N 0.652 121.233 120.400 0.302 0.000 2.343 64 D HA 0.122 4.773 4.640 0.019 0.000 0.255 64 D C 0.563 176.890 176.300 0.046 0.000 1.187 64 D CA 0.120 54.203 54.000 0.139 0.000 0.875 64 D CB 1.847 42.761 40.800 0.192 0.000 1.136 64 D HN 0.726 nan 8.370 nan 0.000 0.469 65 S N 2.921 118.627 115.700 0.010 0.000 2.520 65 S HA -0.169 4.312 4.470 0.019 0.000 0.249 65 S C 1.838 176.305 174.600 -0.222 0.000 0.983 65 S CA 0.491 58.663 58.200 -0.046 0.000 0.958 65 S CB -0.434 62.767 63.200 0.003 0.000 0.750 65 S HN 0.707 nan 8.310 nan 0.000 0.527 66 I N -2.986 117.327 120.570 -0.428 0.000 2.830 66 I HA 0.003 4.184 4.170 0.019 0.000 0.263 66 I C 0.967 176.595 176.117 -0.815 0.000 1.230 66 I CA 1.323 62.180 61.300 -0.739 0.000 1.480 66 I CB -0.360 37.075 38.000 -0.942 0.000 1.095 66 I HN 0.087 nan 8.210 nan 0.000 0.455 67 F N 0.092 119.818 119.950 -0.374 0.000 2.695 67 F HA 0.260 4.798 4.527 0.018 0.000 0.303 67 F C 1.729 177.165 175.800 -0.607 0.000 1.091 67 F CA -0.258 57.417 58.000 -0.542 0.000 1.300 67 F CB -0.185 38.297 39.000 -0.864 0.000 1.071 67 F HN 0.027 nan 8.300 nan 0.000 0.578 68 L N -0.130 120.967 121.223 -0.209 0.000 2.042 68 L HA -0.182 4.169 4.340 0.019 0.000 0.210 68 L C 2.379 179.238 176.870 -0.018 0.000 1.076 68 L CA 1.783 56.591 54.840 -0.053 0.000 0.749 68 L CB -1.013 41.061 42.059 0.025 0.000 0.893 68 L HN 0.011 nan 8.230 nan 0.000 0.432 69 S N -1.389 114.283 115.700 -0.046 0.000 2.359 69 S HA -0.282 4.199 4.470 0.019 0.000 0.224 69 S C 1.987 176.614 174.600 0.045 0.000 1.035 69 S CA 1.449 59.636 58.200 -0.021 0.000 1.018 69 S CB -0.648 62.531 63.200 -0.036 0.000 0.876 69 S HN 0.710 nan 8.310 nan 0.000 0.448 70 H N -0.299 118.770 119.070 -0.000 0.000 2.353 70 H HA -0.103 4.464 4.556 0.019 0.000 0.300 70 H C 1.782 177.277 175.328 0.280 0.000 1.090 70 H CA 1.572 57.685 56.048 0.108 0.000 1.327 70 H CB -0.156 29.699 29.762 0.155 0.000 1.383 70 H HN 0.339 nan 8.280 nan 0.000 0.508 71 F N 0.595 120.521 119.950 -0.040 0.000 2.171 71 F HA -0.135 4.403 4.527 0.019 0.000 0.300 71 F C 2.722 178.457 175.800 -0.108 0.000 1.090 71 F CA 0.508 58.520 58.000 0.021 0.000 1.293 71 F CB -1.023 38.114 39.000 0.227 0.000 1.013 71 F HN 0.043 nan 8.300 nan 0.000 0.486 72 V N 0.170 120.090 119.914 0.011 0.000 2.270 72 V HA -0.238 3.893 4.120 0.019 0.000 0.245 72 V C 1.908 177.864 176.094 -0.230 0.000 1.043 72 V CA 2.000 64.130 62.300 -0.282 0.000 1.014 72 V CB -0.572 30.959 31.823 -0.486 0.000 0.645 72 V HN 0.121 nan 8.190 nan 0.000 0.447 73 D N 0.504 120.815 120.400 -0.149 0.000 2.310 73 D HA -0.035 4.616 4.640 0.019 0.000 0.212 73 D C 1.861 178.064 176.300 -0.162 0.000 0.965 73 D CA 1.288 55.220 54.000 -0.113 0.000 0.879 73 D CB -0.133 40.643 40.800 -0.039 0.000 0.921 73 D HN 0.470 nan 8.370 nan 0.000 0.510 74 A N -0.263 122.378 122.820 -0.299 0.000 2.218 74 A HA 0.428 4.759 4.320 0.019 0.000 0.209 74 A C 1.777 179.023 177.584 -0.563 0.000 1.168 74 A CA 0.824 52.544 52.037 -0.528 0.000 0.804 74 A CB -0.148 18.244 19.000 -1.014 0.000 0.834 74 A HN 0.202 nan 8.150 nan 0.000 0.482 75 G N -1.949 106.647 108.800 -0.340 0.000 2.147 75 G HA2 -0.330 3.641 3.960 0.019 0.000 0.244 75 G HA3 -0.330 3.641 3.960 0.019 0.000 0.244 75 G C 0.490 175.332 174.900 -0.097 0.000 1.005 75 G CA 0.656 45.647 45.100 -0.181 0.000 0.713 75 G HN 0.418 nan 8.290 nan 0.000 0.515 76 Y N -0.373 119.888 120.300 -0.064 0.000 2.337 76 Y HA 0.346 4.907 4.550 0.018 0.000 0.293 76 Y C 2.171 178.076 175.900 0.009 0.000 1.123 76 Y CA 0.549 58.599 58.100 -0.083 0.000 1.201 76 Y CB -0.092 38.238 38.460 -0.217 0.000 1.011 76 Y HN 0.360 nan 8.280 nan 0.000 0.545 77 L N -0.313 121.041 121.223 0.218 0.000 2.400 77 L HA 0.430 4.781 4.340 0.019 0.000 0.264 77 L C -0.933 176.082 176.870 0.242 0.000 1.061 77 L CA -1.114 53.878 54.840 0.252 0.000 0.799 77 L CB 1.050 43.327 42.059 0.365 0.000 1.240 77 L HN -0.144 nan 8.230 nan 0.000 0.461 78 L N 2.498 123.820 121.223 0.166 0.000 2.362 78 L HA 0.590 4.941 4.340 0.019 0.000 0.275 78 L C -2.382 174.397 176.870 -0.152 0.000 0.998 78 L CA -1.533 53.305 54.840 -0.003 0.000 0.820 78 L CB 1.971 43.938 42.059 -0.155 0.000 1.270 78 L HN 0.263 nan 8.230 nan 0.000 0.415 79 P HA 0.258 nan 4.420 nan 0.000 0.278 79 P C -1.262 175.779 177.300 -0.432 0.000 1.258 79 P CA -0.246 62.477 63.100 -0.628 0.000 0.811 79 P CB 0.731 31.954 31.700 -0.796 0.000 1.063 80 F N 0.010 119.802 119.950 -0.264 0.000 2.411 80 F HA 0.444 4.982 4.527 0.019 0.000 0.352 80 F C 1.406 177.129 175.800 -0.129 0.000 1.123 80 F CA -0.047 57.866 58.000 -0.144 0.000 1.044 80 F CB 1.073 40.012 39.000 -0.101 0.000 1.135 80 F HN 0.288 nan 8.300 nan 0.000 0.461 81 G N 0.652 109.476 108.800 0.040 0.000 2.572 81 G HA2 0.176 4.148 3.960 0.019 0.000 0.261 81 G HA3 0.176 4.148 3.960 0.019 0.000 0.261 81 G C 0.929 175.859 174.900 0.051 0.000 1.197 81 G CA -0.327 44.783 45.100 0.016 0.000 0.870 81 G HN 0.658 nan 8.290 nan 0.000 0.548 82 S N -0.792 114.924 115.700 0.027 0.000 2.440 82 S HA -0.172 4.309 4.470 0.019 0.000 0.238 82 S C 2.162 176.781 174.600 0.031 0.000 1.010 82 S CA 1.902 60.118 58.200 0.026 0.000 0.972 82 S CB -0.196 63.013 63.200 0.014 0.000 0.774 82 S HN 0.604 nan 8.310 nan 0.000 0.501 83 Q N 0.819 120.637 119.800 0.031 0.000 2.378 83 Q HA 0.019 4.370 4.340 0.019 0.000 0.205 83 Q C 0.798 176.828 176.000 0.051 0.000 0.954 83 Q CA 1.290 57.111 55.803 0.030 0.000 0.901 83 Q CB -0.021 28.729 28.738 0.019 0.000 0.981 83 Q HN 0.469 nan 8.270 nan 0.000 0.483 84 D N -0.686 119.765 120.400 0.084 0.000 2.339 84 D HA 0.125 4.776 4.640 0.019 0.000 0.217 84 D C -0.270 176.137 176.300 0.178 0.000 1.050 84 D CA 0.233 54.322 54.000 0.148 0.000 0.856 84 D CB 0.580 41.501 40.800 0.202 0.000 0.922 84 D HN 0.304 nan 8.370 nan 0.000 0.518 85 I N 1.722 122.345 120.570 0.088 0.000 2.330 85 I HA 0.123 4.304 4.170 0.019 0.000 0.289 85 I C -0.241 175.882 176.117 0.010 0.000 1.001 85 I CA -0.788 60.521 61.300 0.014 0.000 1.193 85 I CB 1.513 39.490 38.000 -0.039 0.000 1.345 85 I HN -0.404 nan 8.210 nan 0.000 0.461 86 D N 7.054 127.458 120.400 0.007 0.000 2.317 86 D HA 0.100 4.751 4.640 0.019 0.000 0.252 86 D C 0.119 176.420 176.300 0.002 0.000 1.174 86 D CA 0.140 54.147 54.000 0.013 0.000 0.866 86 D CB 1.034 41.848 40.800 0.023 0.000 1.127 86 D HN 0.464 nan 8.370 nan 0.000 0.467 87 Q N 0.774 120.579 119.800 0.008 0.000 2.452 87 Q HA -0.263 4.088 4.340 0.019 0.000 0.318 87 Q C 0.649 176.652 176.000 0.005 0.000 1.386 87 Q CA 0.469 56.278 55.803 0.010 0.000 0.872 87 Q CB -1.256 27.491 28.738 0.016 0.000 1.151 87 Q HN 0.615 nan 8.270 nan 0.000 0.417 88 A N 1.026 123.845 122.820 -0.002 0.000 2.125 88 A HA -0.203 4.129 4.320 0.019 0.000 0.219 88 A C 2.006 179.594 177.584 0.007 0.000 1.156 88 A CA 1.484 53.514 52.037 -0.012 0.000 0.671 88 A CB -0.149 18.841 19.000 -0.017 0.000 0.794 88 A HN 0.665 nan 8.150 nan 0.000 0.459 89 E N 0.314 120.527 120.200 0.022 0.000 2.274 89 E HA -0.190 4.171 4.350 0.019 0.000 0.194 89 E C 1.020 177.670 176.600 0.085 0.000 0.996 89 E CA 1.403 57.827 56.400 0.040 0.000 0.840 89 E CB -0.411 29.305 29.700 0.026 0.000 0.772 89 E HN 0.500 nan 8.360 nan 0.000 0.491 90 D N 0.858 121.307 120.400 0.082 0.000 2.234 90 D HA -0.028 4.623 4.640 0.019 0.000 0.205 90 D C 0.334 176.715 176.300 0.134 0.000 0.962 90 D CA 0.179 54.264 54.000 0.142 0.000 0.855 90 D CB 0.322 41.172 40.800 0.084 0.000 0.951 90 D HN -0.034 nan 8.370 nan 0.000 0.500 91 V N 1.919 121.853 119.914 0.034 0.000 2.715 91 V HA 0.045 4.176 4.120 0.019 0.000 0.299 91 V C 0.791 176.835 176.094 -0.082 0.000 1.054 91 V CA -0.485 61.785 62.300 -0.051 0.000 1.077 91 V CB 1.201 32.974 31.823 -0.083 0.000 0.972 91 V HN 0.089 nan 8.190 nan 0.000 0.484 92 L N 6.716 127.813 121.223 -0.211 0.000 2.534 92 L HA 0.073 4.424 4.340 0.019 0.000 0.271 92 L C -1.145 175.618 176.870 -0.178 0.000 1.178 92 L CA -1.057 53.639 54.840 -0.239 0.000 0.907 92 L CB 0.138 41.992 42.059 -0.341 0.000 1.164 92 L HN 0.505 nan 8.230 nan 0.000 0.482 93 P HA -0.290 nan 4.420 nan 0.000 0.219 93 P C 1.452 178.748 177.300 -0.005 0.000 1.161 93 P CA 1.770 64.879 63.100 0.015 0.000 0.909 93 P CB 0.016 31.765 31.700 0.081 0.000 0.793 94 F N -0.960 118.938 119.950 -0.086 0.000 2.234 94 F HA 0.061 4.599 4.527 0.019 0.000 0.299 94 F C 2.007 177.756 175.800 -0.086 0.000 1.087 94 F CA 0.983 58.920 58.000 -0.104 0.000 1.340 94 F CB -1.411 37.493 39.000 -0.158 0.000 1.031 94 F HN -0.154 nan 8.300 nan 0.000 0.500 95 A N 1.074 123.274 122.820 -1.033 0.000 1.930 95 A HA -0.048 4.283 4.320 0.019 0.000 0.217 95 A C 2.139 179.535 177.584 -0.314 0.000 1.175 95 A CA 1.526 53.103 52.037 -0.766 0.000 0.627 95 A CB -1.138 17.401 19.000 -0.767 0.000 0.815 95 A HN 0.478 nan 8.150 nan 0.000 0.443 96 L N -0.097 120.986 121.223 -0.234 0.000 2.056 96 L HA -0.152 4.199 4.340 0.019 0.000 0.207 96 L C 2.445 179.279 176.870 -0.060 0.000 1.078 96 L CA 2.088 56.854 54.840 -0.124 0.000 0.749 96 L CB -0.655 41.348 42.059 -0.095 0.000 0.901 96 L HN 0.488 nan 8.230 nan 0.000 0.433 97 Q N -1.063 118.713 119.800 -0.040 0.000 2.167 97 Q HA -0.070 4.282 4.340 0.019 0.000 0.202 97 Q C 1.941 177.964 176.000 0.040 0.000 0.970 97 Q CA 1.089 56.900 55.803 0.014 0.000 0.855 97 Q CB -0.423 28.334 28.738 0.032 0.000 0.911 97 Q HN 0.655 nan 8.270 nan 0.000 0.438 98 G N 0.264 109.079 108.800 0.025 0.000 2.679 98 G HA2 -0.025 3.946 3.960 0.019 0.000 0.212 98 G HA3 -0.025 3.946 3.960 0.019 0.000 0.212 98 G C 1.096 176.030 174.900 0.057 0.000 1.137 98 G CA 0.642 45.783 45.100 0.068 0.000 0.787 98 G HN 0.351 nan 8.290 nan 0.000 0.534 99 A N -0.446 122.396 122.820 0.036 0.000 2.348 99 A HA 0.415 4.746 4.320 0.019 0.000 0.224 99 A C 1.005 178.664 177.584 0.125 0.000 1.227 99 A CA -0.107 51.969 52.037 0.065 0.000 0.885 99 A CB 0.211 19.219 19.000 0.015 0.000 0.933 99 A HN 0.272 nan 8.150 nan 0.000 0.506 100 K N 0.136 120.604 120.400 0.113 0.000 2.110 100 K HA 0.608 4.939 4.320 0.019 0.000 0.263 100 K C -0.286 176.418 176.600 0.173 0.000 0.975 100 K CA -0.445 55.932 56.287 0.150 0.000 0.895 100 K CB 1.510 34.069 32.500 0.098 0.000 1.060 100 K HN 0.291 nan 8.250 nan 0.000 0.448 101 R N 1.605 122.256 120.500 0.250 0.000 2.566 101 R HA 0.127 4.479 4.340 0.019 0.000 0.271 101 R C -0.976 175.457 176.300 0.222 0.000 1.071 101 R CA -0.414 55.794 56.100 0.180 0.000 0.915 101 R CB 0.873 31.226 30.300 0.089 0.000 1.228 101 R HN 0.731 nan 8.270 nan 0.000 0.449 102 N N 2.113 120.891 118.700 0.131 0.000 2.725 102 N HA -0.204 4.548 4.740 0.019 0.000 0.249 102 N C 0.482 176.066 175.510 0.123 0.000 1.103 102 N CA 1.753 54.876 53.050 0.121 0.000 0.707 102 N CB -1.187 37.384 38.487 0.141 0.000 1.043 102 N HN 1.082 nan 8.380 nan 0.000 0.553 103 G N -1.168 107.697 108.800 0.107 0.000 2.162 103 G HA2 -0.326 3.645 3.960 0.019 0.000 0.260 103 G HA3 -0.326 3.645 3.960 0.019 0.000 0.260 103 G C -0.213 174.730 174.900 0.072 0.000 0.976 103 G CA 0.900 46.047 45.100 0.079 0.000 0.655 103 G HN 0.615 nan 8.290 nan 0.000 0.533 104 E N -0.930 119.336 120.200 0.109 0.000 2.277 104 E HA 0.571 4.933 4.350 0.019 0.000 0.266 104 E C -0.421 176.192 176.600 0.021 0.000 0.901 104 E CA -1.121 55.285 56.400 0.010 0.000 0.782 104 E CB 2.662 32.292 29.700 -0.115 0.000 1.228 104 E HN 0.059 nan 8.360 nan 0.000 0.424 105 V N 2.646 122.530 119.914 -0.050 0.000 2.432 105 V HA 0.033 4.164 4.120 0.019 0.000 0.271 105 V C -0.501 175.595 176.094 0.004 0.000 1.046 105 V CA 0.207 62.520 62.300 0.023 0.000 0.945 105 V CB -0.114 31.716 31.823 0.011 0.000 0.992 105 V HN 0.712 nan 8.190 nan 0.000 0.471 106 Y N 2.926 123.333 120.300 0.179 0.000 2.507 106 Y HA 0.568 5.130 4.550 0.019 0.000 0.254 106 Y C 1.129 177.191 175.900 0.270 0.000 1.171 106 Y CA 0.222 58.470 58.100 0.246 0.000 1.238 106 Y CB 1.120 39.687 38.460 0.178 0.000 1.148 106 Y HN 0.736 nan 8.280 nan 0.000 0.525 107 G N 0.029 108.965 108.800 0.226 0.000 2.655 107 G HA2 0.449 4.420 3.960 0.019 0.000 0.296 107 G HA3 0.449 4.420 3.960 0.019 0.000 0.296 107 G C -1.901 172.888 174.900 -0.186 0.000 1.485 107 G CA -0.890 44.248 45.100 0.064 0.000 0.869 107 G HN -0.020 nan 8.290 nan 0.000 0.540 108 L N 1.735 122.785 121.223 -0.288 0.000 2.265 108 L HA 0.362 4.713 4.340 0.019 0.000 0.289 108 L C -2.259 174.530 176.870 -0.134 0.000 1.033 108 L CA -1.902 52.766 54.840 -0.287 0.000 0.814 108 L CB 2.014 43.857 42.059 -0.360 0.000 1.203 108 L HN 0.196 nan 8.230 nan 0.000 0.423 109 P HA -0.014 nan 4.420 nan 0.000 0.263 109 P C -0.184 177.084 177.300 -0.053 0.000 1.195 109 P CA 0.310 63.358 63.100 -0.086 0.000 0.762 109 P CB 0.880 32.500 31.700 -0.133 0.000 0.799 110 Q N 3.640 123.429 119.800 -0.018 0.000 2.548 110 Q HA 0.211 4.562 4.340 0.019 0.000 0.230 110 Q C -0.011 176.022 176.000 0.054 0.000 0.899 110 Q CA 0.504 56.324 55.803 0.028 0.000 0.936 110 Q CB 0.486 29.258 28.738 0.058 0.000 1.114 110 Q HN 0.378 nan 8.270 nan 0.000 0.606 111 I N 1.644 122.231 120.570 0.029 0.000 2.686 111 I HA 0.360 4.542 4.170 0.019 0.000 0.295 111 I C -1.094 175.064 176.117 0.070 0.000 1.114 111 I CA -0.827 60.511 61.300 0.064 0.000 1.038 111 I CB 2.356 40.383 38.000 0.045 0.000 1.238 111 I HN 0.070 nan 8.210 nan 0.000 0.420 112 L N 4.469 125.785 121.223 0.154 0.000 2.319 112 L HA 0.764 5.115 4.340 0.019 0.000 0.267 112 L C -0.847 176.194 176.870 0.285 0.000 1.011 112 L CA -0.711 54.282 54.840 0.255 0.000 0.818 112 L CB 2.210 44.470 42.059 0.335 0.000 1.316 112 L HN 0.657 nan 8.230 nan 0.000 0.432 113 C N 0.631 120.136 119.300 0.341 0.000 2.985 113 C HA 0.795 5.266 4.460 0.019 0.000 0.332 113 C C -0.479 174.629 174.990 0.195 0.000 1.164 113 C CA -0.090 59.044 59.018 0.193 0.000 1.347 113 C CB 1.570 29.282 27.740 -0.047 0.000 1.764 113 C HN 0.926 nan 8.230 nan 0.000 0.489 114 T N 3.423 118.025 114.554 0.080 0.000 2.821 114 T HA 0.485 4.846 4.350 0.019 0.000 0.306 114 T C -1.539 173.225 174.700 0.106 0.000 1.313 114 T CA -0.350 61.710 62.100 -0.067 0.000 1.012 114 T CB 1.339 69.789 68.868 -0.697 0.000 1.298 114 T HN 0.790 nan 8.240 nan 0.000 0.502 115 N N 2.198 120.913 118.700 0.026 0.000 2.472 115 N HA 0.571 5.322 4.740 0.019 0.000 0.277 115 N C -0.776 174.630 175.510 -0.174 0.000 1.081 115 N CA -0.153 52.871 53.050 -0.044 0.000 0.973 115 N CB 0.808 39.248 38.487 -0.078 0.000 1.105 115 N HN 0.488 nan 8.380 nan 0.000 0.470 116 L N 1.247 122.311 121.223 -0.266 0.000 2.301 116 L HA 0.527 4.878 4.340 0.019 0.000 0.264 116 L C -0.540 176.049 176.870 -0.468 0.000 1.016 116 L CA -1.154 53.447 54.840 -0.400 0.000 0.821 116 L CB 1.938 43.601 42.059 -0.659 0.000 1.346 116 L HN 0.233 nan 8.230 nan 0.000 0.429 117 L N 1.355 122.356 121.223 -0.369 0.000 2.262 117 L HA 0.481 4.833 4.340 0.019 0.000 0.288 117 L C -1.183 175.566 176.870 -0.202 0.000 1.035 117 L CA 0.283 54.989 54.840 -0.224 0.000 0.820 117 L CB 0.387 42.402 42.059 -0.073 0.000 1.204 117 L HN 0.172 nan 8.230 nan 0.000 0.424 118 F N 6.091 125.998 119.950 -0.071 0.000 2.410 118 F HA 0.514 5.051 4.527 0.017 0.000 0.349 118 F C -0.192 175.675 175.800 0.111 0.000 1.117 118 F CA -0.100 57.898 58.000 -0.003 0.000 1.104 118 F CB 0.820 39.740 39.000 -0.133 0.000 1.122 118 F HN 0.498 nan 8.300 nan 0.000 0.483 119 Y N 0.174 120.683 120.300 0.348 0.000 2.581 119 Y HA 0.734 5.295 4.550 0.019 0.000 0.345 119 Y C -0.712 175.465 175.900 0.462 0.000 1.036 119 Y CA -2.051 56.296 58.100 0.412 0.000 1.042 119 Y CB 1.027 39.610 38.460 0.205 0.000 1.289 119 Y HN 0.404 nan 8.280 nan 0.000 0.471 120 R N 2.066 122.873 120.500 0.510 0.000 2.490 120 R HA 0.174 4.525 4.340 0.019 0.000 0.280 120 R C 1.108 177.484 176.300 0.127 0.000 1.077 120 R CA -0.538 55.703 56.100 0.234 0.000 1.065 120 R CB 1.055 31.462 30.300 0.178 0.000 1.003 120 R HN 0.924 nan 8.270 nan 0.000 0.470 121 K N 1.815 122.208 120.400 -0.010 0.000 2.044 121 K HA -0.278 4.053 4.320 0.019 0.000 0.224 121 K C 1.814 178.453 176.600 0.064 0.000 1.056 121 K CA 2.351 58.622 56.287 -0.027 0.000 0.962 121 K CB -0.456 32.006 32.500 -0.064 0.000 0.730 121 K HN 0.848 nan 8.250 nan 0.000 0.453 122 G N 0.201 109.045 108.800 0.072 0.000 2.511 122 G HA2 -0.169 3.802 3.960 0.019 0.000 0.217 122 G HA3 -0.169 3.802 3.960 0.019 0.000 0.217 122 G C 0.222 175.193 174.900 0.120 0.000 1.133 122 G CA 0.190 45.339 45.100 0.081 0.000 0.792 122 G HN 0.380 nan 8.290 nan 0.000 0.539 123 D N 0.877 121.382 120.400 0.177 0.000 2.422 123 D HA 0.097 4.748 4.640 0.019 0.000 0.263 123 D C 1.678 178.069 176.300 0.153 0.000 1.334 123 D CA -0.027 54.081 54.000 0.180 0.000 1.105 123 D CB 0.028 40.971 40.800 0.238 0.000 1.107 123 D HN 0.160 nan 8.370 nan 0.000 0.522 124 L N 2.775 124.041 121.223 0.071 0.000 2.131 124 L HA -0.057 4.295 4.340 0.019 0.000 0.206 124 L C 2.373 179.201 176.870 -0.070 0.000 1.087 124 L CA 0.507 55.352 54.840 0.008 0.000 0.767 124 L CB -0.197 41.874 42.059 0.020 0.000 0.917 124 L HN 0.228 nan 8.230 nan 0.000 0.441 125 K N 0.277 120.652 120.400 -0.042 0.000 2.113 125 K HA -0.184 4.148 4.320 0.019 0.000 0.208 125 K C 2.008 178.543 176.600 -0.108 0.000 1.047 125 K CA 1.248 57.502 56.287 -0.056 0.000 0.928 125 K CB -0.064 32.422 32.500 -0.024 0.000 0.716 125 K HN 0.181 nan 8.250 nan 0.000 0.446 126 I N 0.124 120.605 120.570 -0.150 0.000 2.406 126 I HA -0.081 4.100 4.170 0.019 0.000 0.249 126 I C 2.366 178.170 176.117 -0.522 0.000 1.122 126 I CA 1.174 62.332 61.300 -0.236 0.000 1.431 126 I CB -1.443 36.479 38.000 -0.131 0.000 1.087 126 I HN 0.198 nan 8.210 nan 0.000 0.424 127 G N 1.268 109.578 108.800 -0.815 0.000 2.535 127 G HA2 -0.208 3.763 3.960 0.019 0.000 0.218 127 G HA3 -0.208 3.763 3.960 0.019 0.000 0.218 127 G C 1.294 175.958 174.900 -0.394 0.000 1.122 127 G CA 0.365 44.836 45.100 -1.049 0.000 0.769 127 G HN 0.665 nan 8.290 nan 0.000 0.549 128 Q N -0.196 119.453 119.800 -0.251 0.000 2.282 128 Q HA 0.306 4.657 4.340 0.019 0.000 0.206 128 Q C 0.104 176.042 176.000 -0.104 0.000 0.878 128 Q CA -0.228 55.496 55.803 -0.132 0.000 0.944 128 Q CB 0.318 29.005 28.738 -0.085 0.000 1.100 128 Q HN 0.158 nan 8.270 nan 0.000 0.509 129 V N 2.289 122.123 119.914 -0.132 0.000 2.715 129 V HA -0.012 4.120 4.120 0.019 0.000 0.299 129 V C 0.428 176.483 176.094 -0.064 0.000 1.054 129 V CA 0.374 62.624 62.300 -0.082 0.000 1.077 129 V CB 1.363 33.135 31.823 -0.086 0.000 0.972 129 V HN 0.314 nan 8.190 nan 0.000 0.484 130 D N 1.493 121.874 120.400 -0.032 0.000 2.469 130 D HA 0.130 4.781 4.640 0.019 0.000 0.240 130 D C 0.292 176.582 176.300 -0.016 0.000 1.087 130 D CA 0.376 54.362 54.000 -0.023 0.000 0.876 130 D CB 0.710 41.504 40.800 -0.011 0.000 1.160 130 D HN 0.819 nan 8.370 nan 0.000 0.497 131 N N -0.509 118.192 118.700 0.001 0.000 2.571 131 N HA 0.220 4.972 4.740 0.019 0.000 0.273 131 N C 1.045 176.523 175.510 -0.053 0.000 1.340 131 N CA -0.767 52.280 53.050 -0.004 0.000 0.789 131 N CB 1.376 39.916 38.487 0.089 0.000 1.514 131 N HN -0.147 nan 8.380 nan 0.000 0.499 132 I N -2.971 117.487 120.570 -0.186 0.000 2.530 132 I HA -0.232 3.949 4.170 0.019 0.000 0.257 132 I C 0.643 176.584 176.117 -0.294 0.000 1.179 132 I CA 1.122 62.248 61.300 -0.290 0.000 1.440 132 I CB -0.414 37.331 38.000 -0.424 0.000 1.087 132 I HN 0.475 nan 8.210 nan 0.000 0.440 133 Y N 1.841 122.154 120.300 0.023 0.000 2.206 133 Y HA -0.027 4.533 4.550 0.016 0.000 0.292 133 Y C 2.621 178.577 175.900 0.093 0.000 1.123 133 Y CA 1.361 59.496 58.100 0.058 0.000 1.142 133 Y CB -0.612 37.862 38.460 0.024 0.000 1.006 133 Y HN 0.183 nan 8.280 nan 0.000 0.518 134 E N 0.029 120.342 120.200 0.188 0.000 2.204 134 E HA -0.168 4.193 4.350 0.019 0.000 0.194 134 E C 2.094 178.735 176.600 0.068 0.000 0.989 134 E CA 0.662 57.125 56.400 0.106 0.000 0.824 134 E CB -0.163 29.573 29.700 0.059 0.000 0.756 134 E HN 0.329 nan 8.360 nan 0.000 0.477 135 L N 0.352 121.607 121.223 0.053 0.000 2.093 135 L HA -0.165 4.186 4.340 0.019 0.000 0.208 135 L C 2.202 179.119 176.870 0.078 0.000 1.085 135 L CA 1.533 56.391 54.840 0.031 0.000 0.755 135 L CB -0.405 41.652 42.059 -0.003 0.000 0.904 135 L HN 0.186 nan 8.230 nan 0.000 0.435 136 Y N 1.418 121.705 120.300 -0.022 0.000 2.181 136 Y HA -0.234 4.324 4.550 0.013 0.000 0.288 136 Y C 2.546 178.453 175.900 0.012 0.000 1.146 136 Y CA 1.748 59.844 58.100 -0.007 0.000 1.164 136 Y CB -0.165 38.302 38.460 0.011 0.000 0.982 136 Y HN 0.124 nan 8.280 nan 0.000 0.515 137 K N -0.357 120.057 120.400 0.023 0.000 2.360 137 K HA -0.141 4.191 4.320 0.019 0.000 0.201 137 K C 1.751 178.298 176.600 -0.087 0.000 1.046 137 K CA 1.061 57.314 56.287 -0.058 0.000 0.945 137 K CB 0.060 32.576 32.500 0.027 0.000 0.750 137 K HN 0.179 nan 8.250 nan 0.000 0.464 138 K N 0.368 120.729 120.400 -0.064 0.000 2.244 138 K HA 0.083 4.415 4.320 0.019 0.000 0.200 138 K C 2.008 178.573 176.600 -0.059 0.000 1.052 138 K CA 0.773 57.029 56.287 -0.051 0.000 0.980 138 K CB 0.376 32.859 32.500 -0.028 0.000 0.838 138 K HN 0.296 nan 8.250 nan 0.000 0.481 139 I N -3.435 117.090 120.570 -0.075 0.000 4.187 139 I HA 0.293 4.474 4.170 0.019 0.000 0.326 139 I C 0.882 176.915 176.117 -0.139 0.000 1.302 139 I CA 0.102 61.364 61.300 -0.063 0.000 1.196 139 I CB 0.084 38.082 38.000 -0.004 0.000 1.095 139 I HN 0.056 nan 8.210 nan 0.000 0.411 140 G N 1.958 110.578 108.800 -0.300 0.000 2.633 140 G HA2 -0.251 3.721 3.960 0.019 0.000 0.263 140 G HA3 -0.251 3.721 3.960 0.019 0.000 0.263 140 G C -0.137 174.611 174.900 -0.253 0.000 1.310 140 G CA 0.113 44.911 45.100 -0.502 0.000 0.914 140 G HN 0.399 nan 8.290 nan 0.000 0.569 141 T N 0.268 114.713 114.554 -0.183 0.000 2.907 141 T HA 0.470 4.831 4.350 0.019 0.000 0.298 141 T C 0.879 175.366 174.700 -0.355 0.000 1.017 141 T CA 0.731 62.785 62.100 -0.076 0.000 1.118 141 T CB 1.351 70.228 68.868 0.015 0.000 0.948 141 T HN 1.196 nan 8.240 nan 0.000 0.531 142 S N 1.657 117.232 115.700 -0.209 0.000 2.505 142 S HA 0.074 4.555 4.470 0.019 0.000 0.276 142 S C 1.053 175.511 174.600 -0.237 0.000 1.274 142 S CA -0.602 57.462 58.200 -0.227 0.000 1.053 142 S CB 0.126 63.288 63.200 -0.064 0.000 0.919 142 S HN 0.708 nan 8.310 nan 0.000 0.490 143 H N 2.792 121.872 119.070 0.018 0.000 2.415 143 H HA 0.135 4.698 4.556 0.012 0.000 0.297 143 H C 1.166 176.495 175.328 0.002 0.000 1.048 143 H CA 0.940 56.993 56.048 0.009 0.000 1.365 143 H CB -0.358 29.405 29.762 0.002 0.000 1.421 143 H HN 0.669 nan 8.280 nan 0.000 0.533 144 S N 0.829 116.584 115.700 0.092 0.000 2.608 144 S HA 0.272 4.753 4.470 0.019 0.000 0.291 144 S C 0.683 175.287 174.600 0.007 0.000 1.146 144 S CA -0.783 57.440 58.200 0.038 0.000 1.043 144 S CB 2.554 65.762 63.200 0.014 0.000 1.037 144 S HN 0.073 nan 8.310 nan 0.000 0.520 145 E N 0.523 120.720 120.200 -0.006 0.000 2.501 145 E HA 0.050 4.411 4.350 0.019 0.000 0.201 145 E C 0.254 176.824 176.600 -0.051 0.000 1.016 145 E CA -0.055 56.337 56.400 -0.015 0.000 0.920 145 E CB 0.270 29.969 29.700 -0.002 0.000 1.023 145 E HN 0.868 nan 8.360 nan 0.000 0.474 146 Q N 0.629 120.385 119.800 -0.073 0.000 2.364 146 Q HA 0.290 4.641 4.340 0.019 0.000 0.267 146 Q C -0.115 175.765 176.000 -0.201 0.000 0.999 146 Q CA 0.304 56.031 55.803 -0.127 0.000 0.886 146 Q CB 0.858 29.523 28.738 -0.122 0.000 1.243 146 Q HN -0.002 nan 8.270 nan 0.000 0.415 147 I N 3.838 124.231 120.570 -0.295 0.000 2.355 147 I HA 0.361 4.542 4.170 0.019 0.000 0.288 147 I C -1.844 173.888 176.117 -0.642 0.000 0.999 147 I CA -2.200 58.801 61.300 -0.499 0.000 1.163 147 I CB 1.432 39.082 38.000 -0.582 0.000 1.316 147 I HN 0.720 nan 8.210 nan 0.000 0.454 148 P HA 0.525 nan 4.420 nan 0.000 0.281 148 P C -2.811 174.236 177.300 -0.420 0.000 1.281 148 P CA -1.916 60.644 63.100 -0.900 0.000 0.811 148 P CB 0.202 31.086 31.700 -1.361 0.000 1.154 149 P HA 0.201 nan 4.420 nan 0.000 0.270 149 P C -2.291 174.942 177.300 -0.111 0.000 1.223 149 P CA -0.649 62.382 63.100 -0.115 0.000 0.785 149 P CB -1.116 30.571 31.700 -0.021 0.000 0.923 150 P HA -0.022 nan 4.420 nan 0.000 0.270 150 P C -0.432 176.843 177.300 -0.043 0.000 1.227 150 P CA 0.006 63.070 63.100 -0.059 0.000 0.788 150 P CB 0.169 31.852 31.700 -0.028 0.000 0.926 151 Q N 2.328 122.099 119.800 -0.047 0.000 2.255 151 Q HA -0.074 4.278 4.340 0.019 0.000 0.280 151 Q C 0.014 176.008 176.000 -0.009 0.000 1.068 151 Q CA 0.287 56.067 55.803 -0.039 0.000 0.911 151 Q CB -0.700 28.009 28.738 -0.049 0.000 1.157 151 Q HN 0.372 nan 8.270 nan 0.000 0.380 152 N N 2.603 121.308 118.700 0.008 0.000 2.776 152 N HA -0.182 4.570 4.740 0.019 0.000 0.249 152 N C -1.870 173.676 175.510 0.059 0.000 1.111 152 N CA 1.479 54.554 53.050 0.041 0.000 0.711 152 N CB -0.450 38.053 38.487 0.026 0.000 1.065 152 N HN 0.668 nan 8.380 nan 0.000 0.556 153 K N -0.571 119.864 120.400 0.059 0.000 2.501 153 K HA 0.667 4.998 4.320 0.019 0.000 0.252 153 K C 0.175 176.810 176.600 0.058 0.000 0.934 153 K CA -0.351 55.969 56.287 0.054 0.000 0.797 153 K CB 1.776 34.298 32.500 0.038 0.000 1.270 153 K HN 0.351 nan 8.250 nan 0.000 0.431 154 G N 1.050 109.881 108.800 0.050 0.000 2.757 154 G HA2 -0.133 3.838 3.960 0.019 0.000 0.638 154 G HA3 -0.133 3.838 3.960 0.019 0.000 0.638 154 G C -1.896 173.062 174.900 0.096 0.000 1.344 154 G CA -0.719 44.409 45.100 0.048 0.000 0.855 154 G HN 0.481 nan 8.290 nan 0.000 0.537 155 L N -0.370 120.910 121.223 0.095 0.000 2.329 155 L HA 0.841 5.192 4.340 0.019 0.000 0.279 155 L C -0.120 176.843 176.870 0.156 0.000 1.014 155 L CA -0.935 53.978 54.840 0.123 0.000 0.814 155 L CB 1.511 43.622 42.059 0.086 0.000 1.257 155 L HN 0.636 nan 8.230 nan 0.000 0.424 156 L N 6.851 128.205 121.223 0.219 0.000 2.272 156 L HA 0.600 4.951 4.340 0.019 0.000 0.289 156 L C -0.542 176.509 176.870 0.302 0.000 1.032 156 L CA -0.280 54.731 54.840 0.285 0.000 0.810 156 L CB 1.358 43.609 42.059 0.320 0.000 1.205 156 L HN 0.668 nan 8.230 nan 0.000 0.422 157 I N 3.086 123.779 120.570 0.205 0.000 2.743 157 I HA 0.250 4.431 4.170 0.019 0.000 0.292 157 I C -1.255 174.904 176.117 0.071 0.000 1.343 157 I CA -0.526 60.837 61.300 0.105 0.000 1.038 157 I CB 2.393 40.405 38.000 0.020 0.000 1.311 157 I HN 0.486 nan 8.210 nan 0.000 0.426 158 N N 7.787 126.492 118.700 0.008 0.000 2.469 158 N HA 0.391 5.142 4.740 0.019 0.000 0.239 158 N C -0.508 174.984 175.510 -0.031 0.000 1.053 158 N CA -0.051 52.986 53.050 -0.022 0.000 0.937 158 N CB 0.569 39.006 38.487 -0.084 0.000 1.163 158 N HN 0.635 nan 8.380 nan 0.000 0.509 159 M N 1.743 121.344 119.600 0.001 0.000 2.589 159 M HA 0.324 4.815 4.480 0.019 0.000 0.344 159 M C 0.161 176.464 176.300 0.004 0.000 1.168 159 M CA -0.469 54.834 55.300 0.004 0.000 0.956 159 M CB 0.624 33.234 32.600 0.016 0.000 1.370 159 M HN 0.410 nan 8.290 nan 0.000 0.518 160 A N 0.692 123.505 122.820 -0.012 0.000 2.302 160 A HA 0.763 5.094 4.320 0.019 0.000 0.285 160 A C 0.715 178.275 177.584 -0.040 0.000 1.105 160 A CA 0.237 52.261 52.037 -0.023 0.000 0.816 160 A CB 0.150 19.125 19.000 -0.041 0.000 1.067 160 A HN 0.633 nan 8.150 nan 0.000 0.489 161 G N -0.033 108.745 108.800 -0.036 0.000 3.039 161 G HA2 0.262 4.233 3.960 0.019 0.000 0.686 161 G HA3 0.262 4.233 3.960 0.019 0.000 0.686 161 G C 0.797 175.689 174.900 -0.013 0.000 1.066 161 G CA 0.001 45.077 45.100 -0.040 0.000 0.774 161 G HN 1.834 nan 8.290 nan 0.000 0.591 162 G N 0.365 109.160 108.800 -0.008 0.000 2.432 162 G HA2 0.001 3.973 3.960 0.019 0.000 0.219 162 G HA3 0.001 3.973 3.960 0.019 0.000 0.219 162 G C 1.760 176.686 174.900 0.045 0.000 1.135 162 G CA 2.317 47.422 45.100 0.007 0.000 0.767 162 G HN 1.168 nan 8.290 nan 0.000 0.550 163 T N 0.594 115.182 114.554 0.058 0.000 2.904 163 T HA -0.049 4.312 4.350 0.019 0.000 0.267 163 T C 2.631 177.416 174.700 0.141 0.000 1.059 163 T CA 1.555 63.730 62.100 0.125 0.000 1.137 163 T CB -0.264 68.689 68.868 0.141 0.000 0.879 163 T HN 0.265 nan 8.240 nan 0.000 0.467 164 T N 2.063 116.662 114.554 0.075 0.000 2.777 164 T HA -0.026 4.335 4.350 0.019 0.000 0.266 164 T C 2.015 176.785 174.700 0.117 0.000 1.040 164 T CA 0.941 63.094 62.100 0.089 0.000 1.141 164 T CB -0.090 68.792 68.868 0.024 0.000 0.868 164 T HN 0.417 nan 8.240 nan 0.000 0.444 165 K N 1.288 121.743 120.400 0.092 0.000 2.025 165 K HA 0.063 4.394 4.320 0.019 0.000 0.207 165 K C 2.717 179.418 176.600 0.167 0.000 1.049 165 K CA 1.169 57.517 56.287 0.102 0.000 0.933 165 K CB -0.313 32.224 32.500 0.061 0.000 0.714 165 K HN 0.257 nan 8.250 nan 0.000 0.438 166 A N 1.274 124.200 122.820 0.176 0.000 1.908 166 A HA -0.180 4.152 4.320 0.019 0.000 0.218 166 A C 2.250 180.044 177.584 0.349 0.000 1.181 166 A CA 1.972 54.174 52.037 0.275 0.000 0.627 166 A CB -0.556 18.610 19.000 0.276 0.000 0.818 166 A HN 0.182 nan 8.150 nan 0.000 0.445 167 S N -0.604 115.280 115.700 0.306 0.000 2.368 167 S HA -0.105 4.377 4.470 0.019 0.000 0.224 167 S C 2.012 176.712 174.600 0.167 0.000 1.029 167 S CA 1.671 60.077 58.200 0.342 0.000 0.988 167 S CB -0.368 63.106 63.200 0.457 0.000 0.838 167 S HN 0.582 nan 8.310 nan 0.000 0.462 168 M N -0.291 119.398 119.600 0.149 0.000 2.159 168 M HA -0.119 4.372 4.480 0.019 0.000 0.263 168 M C 2.032 178.370 176.300 0.064 0.000 1.063 168 M CA 1.462 56.797 55.300 0.058 0.000 1.110 168 M CB -0.458 32.182 32.600 0.066 0.000 1.374 168 M HN 0.377 nan 8.290 nan 0.000 0.411 169 Y N 1.332 121.665 120.300 0.056 0.000 2.145 169 Y HA -0.229 4.331 4.550 0.016 0.000 0.286 169 Y C 1.934 177.872 175.900 0.063 0.000 1.145 169 Y CA 1.744 59.888 58.100 0.074 0.000 1.148 169 Y CB -0.226 38.315 38.460 0.134 0.000 0.981 169 Y HN 0.062 nan 8.280 nan 0.000 0.507 170 L N -0.052 121.284 121.223 0.188 0.000 2.046 170 L HA -0.206 4.146 4.340 0.019 0.000 0.208 170 L C 2.408 179.293 176.870 0.025 0.000 1.077 170 L CA 1.689 56.559 54.840 0.051 0.000 0.747 170 L CB -0.562 41.471 42.059 -0.044 0.000 0.896 170 L HN 0.293 nan 8.230 nan 0.000 0.432 171 E N 0.110 120.199 120.200 -0.185 0.000 2.077 171 E HA -0.217 4.144 4.350 0.019 0.000 0.193 171 E C 2.304 178.809 176.600 -0.159 0.000 0.989 171 E CA 1.152 57.351 56.400 -0.335 0.000 0.800 171 E CB -0.132 29.248 29.700 -0.533 0.000 0.746 171 E HN 0.500 nan 8.360 nan 0.000 0.452 172 A N 1.199 123.927 122.820 -0.153 0.000 1.933 172 A HA -0.161 4.170 4.320 0.019 0.000 0.218 172 A C 2.141 179.643 177.584 -0.137 0.000 1.175 172 A CA 0.891 52.843 52.037 -0.142 0.000 0.628 172 A CB -0.485 18.419 19.000 -0.160 0.000 0.814 172 A HN 0.202 nan 8.150 nan 0.000 0.444 173 L N 0.037 121.154 121.223 -0.177 0.000 2.079 173 L HA -0.132 4.219 4.340 0.019 0.000 0.210 173 L C 2.204 179.061 176.870 -0.021 0.000 1.081 173 L CA 1.608 56.376 54.840 -0.120 0.000 0.752 173 L CB -0.387 41.623 42.059 -0.082 0.000 0.896 173 L HN 0.456 nan 8.230 nan 0.000 0.433 174 I N -0.842 119.738 120.570 0.018 0.000 2.202 174 I HA -0.267 3.915 4.170 0.019 0.000 0.242 174 I C 1.994 178.107 176.117 -0.006 0.000 1.091 174 I CA 1.296 62.596 61.300 -0.001 0.000 1.368 174 I CB -0.487 37.534 38.000 0.035 0.000 1.058 174 I HN 0.260 nan 8.210 nan 0.000 0.410 175 D N 0.461 120.852 120.400 -0.016 0.000 2.144 175 D HA -0.125 4.526 4.640 0.019 0.000 0.199 175 D C 2.325 178.619 176.300 -0.010 0.000 0.984 175 D CA 1.084 55.076 54.000 -0.013 0.000 0.834 175 D CB -0.116 40.669 40.800 -0.026 0.000 0.955 175 D HN 0.146 nan 8.370 nan 0.000 0.465 176 V N 1.263 121.165 119.914 -0.019 0.000 2.244 176 V HA -0.212 3.919 4.120 0.019 0.000 0.244 176 V C 2.681 178.767 176.094 -0.014 0.000 1.042 176 V CA 2.259 64.551 62.300 -0.014 0.000 1.006 176 V CB -1.049 30.758 31.823 -0.027 0.000 0.641 176 V HN 0.345 nan 8.190 nan 0.000 0.446 177 T N -1.607 112.936 114.554 -0.018 0.000 3.025 177 T HA 0.046 4.407 4.350 0.019 0.000 0.270 177 T C 1.610 176.301 174.700 -0.014 0.000 1.126 177 T CA 1.066 63.156 62.100 -0.016 0.000 1.105 177 T CB -0.348 68.507 68.868 -0.022 0.000 0.884 177 T HN 1.109 nan 8.240 nan 0.000 0.522 178 G N 0.244 109.038 108.800 -0.010 0.000 2.166 178 G HA2 -0.279 3.692 3.960 0.019 0.000 0.260 178 G HA3 -0.279 3.692 3.960 0.019 0.000 0.260 178 G C -0.128 174.774 174.900 0.003 0.000 0.986 178 G CA 0.434 45.532 45.100 -0.003 0.000 0.683 178 G HN 0.829 nan 8.290 nan 0.000 0.527 179 Q N -0.930 118.866 119.800 -0.006 0.000 2.325 179 Q HA 0.634 4.986 4.340 0.019 0.000 0.270 179 Q C -0.600 175.392 176.000 -0.015 0.000 1.020 179 Q CA -1.116 54.683 55.803 -0.007 0.000 0.785 179 Q CB 0.936 29.651 28.738 -0.038 0.000 1.259 179 Q HN 0.379 nan 8.270 nan 0.000 0.452 180 Y N 2.166 122.414 120.300 -0.086 0.000 2.309 180 Y HA 0.602 5.163 4.550 0.018 0.000 0.327 180 Y C -0.489 175.321 175.900 -0.150 0.000 1.172 180 Y CA 0.360 58.400 58.100 -0.101 0.000 1.280 180 Y CB 1.235 39.663 38.460 -0.053 0.000 1.234 180 Y HN 0.599 nan 8.280 nan 0.000 0.512 181 T N 4.189 118.082 114.554 -1.102 0.000 2.889 181 T HA 0.250 4.611 4.350 0.019 0.000 0.315 181 T C -0.340 173.732 174.700 -1.046 0.000 1.291 181 T CA -0.673 60.880 62.100 -0.911 0.000 1.028 181 T CB 1.309 69.744 68.868 -0.720 0.000 1.235 181 T HN 0.811 nan 8.240 nan 0.000 0.491 182 E N 1.760 121.611 120.200 -0.580 0.000 2.476 182 E HA 0.103 4.464 4.350 0.019 0.000 0.191 182 E C -0.553 175.949 176.600 -0.164 0.000 1.064 182 E CA -0.159 56.054 56.400 -0.312 0.000 0.866 182 E CB -0.177 29.444 29.700 -0.131 0.000 0.952 182 E HN 0.724 nan 8.360 nan 0.000 0.492 183 Y N 0.636 120.776 120.300 -0.268 0.000 3.305 183 Y HA -0.300 4.261 4.550 0.019 0.000 0.212 183 Y C 0.970 176.745 175.900 -0.207 0.000 1.248 183 Y CA 0.436 58.389 58.100 -0.245 0.000 1.359 183 Y CB -2.050 36.223 38.460 -0.312 0.000 1.407 183 Y HN 0.208 nan 8.280 nan 0.000 0.572 184 D N 0.381 120.754 120.400 -0.045 0.000 2.158 184 D HA -0.119 4.533 4.640 0.019 0.000 0.197 184 D C 1.049 177.333 176.300 -0.027 0.000 0.995 184 D CA 1.632 55.609 54.000 -0.039 0.000 0.846 184 D CB 0.015 40.793 40.800 -0.037 0.000 0.941 184 D HN 0.336 nan 8.370 nan 0.000 0.456 185 L N -0.113 121.101 121.223 -0.015 0.000 2.294 185 L HA 0.456 4.808 4.340 0.019 0.000 0.283 185 L C -0.416 176.461 176.870 0.010 0.000 1.015 185 L CA -0.666 54.173 54.840 -0.001 0.000 0.831 185 L CB 0.256 42.319 42.059 0.008 0.000 1.217 185 L HN -0.213 nan 8.230 nan 0.000 0.420 186 L N 5.623 126.811 121.223 -0.059 0.000 2.380 186 L HA 0.394 4.746 4.340 0.019 0.000 0.273 186 L C -1.378 175.495 176.870 0.004 0.000 1.138 186 L CA -1.349 53.366 54.840 -0.209 0.000 0.832 186 L CB 0.505 42.180 42.059 -0.640 0.000 1.124 186 L HN 0.529 nan 8.230 nan 0.000 0.454 187 P HA 0.114 nan 4.420 nan 0.000 0.270 187 P C -2.604 174.925 177.300 0.382 0.000 1.223 187 P CA -1.055 62.186 63.100 0.236 0.000 0.785 187 P CB -0.319 31.550 31.700 0.283 0.000 0.923 188 P HA 0.166 nan 4.420 nan 0.000 0.275 188 P C 0.694 178.091 177.300 0.161 0.000 1.227 188 P CA -0.147 63.073 63.100 0.199 0.000 0.781 188 P CB 0.941 32.713 31.700 0.121 0.000 0.906 189 L N 0.745 121.985 121.223 0.028 0.000 2.610 189 L HA 0.097 4.448 4.340 0.019 0.000 0.232 189 L C 0.591 177.407 176.870 -0.090 0.000 1.149 189 L CA 1.014 55.774 54.840 -0.134 0.000 0.872 189 L CB -0.364 41.497 42.059 -0.331 0.000 0.992 189 L HN 0.426 nan 8.230 nan 0.000 0.447 190 D N 0.134 120.521 120.400 -0.021 0.000 2.738 190 D HA 0.259 4.911 4.640 0.019 0.000 0.218 190 D C -2.509 173.805 176.300 0.023 0.000 1.345 190 D CA -1.085 52.909 54.000 -0.010 0.000 0.943 190 D CB 1.980 42.762 40.800 -0.030 0.000 1.514 190 D HN -0.190 nan 8.370 nan 0.000 0.585 191 P HA 0.429 nan 4.420 nan 0.000 0.284 191 P C -0.456 176.886 177.300 0.070 0.000 1.258 191 P CA -0.642 62.480 63.100 0.036 0.000 0.824 191 P CB 1.326 33.049 31.700 0.039 0.000 1.038 192 L N 1.708 122.972 121.223 0.069 0.000 2.399 192 L HA 0.260 4.611 4.340 0.019 0.000 0.266 192 L C 1.202 178.189 176.870 0.195 0.000 1.114 192 L CA -0.715 54.214 54.840 0.148 0.000 0.804 192 L CB 0.242 42.350 42.059 0.082 0.000 1.146 192 L HN 0.491 nan 8.230 nan 0.000 0.451 193 N N 1.626 120.505 118.700 0.299 0.000 2.452 193 N HA -0.061 4.691 4.740 0.019 0.000 0.266 193 N C 0.151 175.750 175.510 0.148 0.000 1.209 193 N CA -0.108 53.047 53.050 0.175 0.000 0.929 193 N CB 1.044 39.597 38.487 0.110 0.000 1.063 193 N HN 0.537 nan 8.380 nan 0.000 0.472 194 D N 3.981 124.436 120.400 0.092 0.000 2.117 194 D HA -0.125 4.526 4.640 0.019 0.000 0.198 194 D C 1.220 177.555 176.300 0.058 0.000 0.982 194 D CA 1.308 55.352 54.000 0.073 0.000 0.828 194 D CB 0.234 41.063 40.800 0.049 0.000 0.967 194 D HN 0.627 nan 8.370 nan 0.000 0.464 195 K N 0.593 121.017 120.400 0.040 0.000 2.211 195 K HA -0.071 4.261 4.320 0.019 0.000 0.204 195 K C 2.123 178.747 176.600 0.040 0.000 1.047 195 K CA 0.578 56.886 56.287 0.034 0.000 0.935 195 K CB 0.077 32.585 32.500 0.014 0.000 0.728 195 K HN 0.042 nan 8.250 nan 0.000 0.452 196 V N 1.413 121.332 119.914 0.009 0.000 2.346 196 V HA -0.173 3.958 4.120 0.019 0.000 0.244 196 V C 2.140 178.261 176.094 0.046 0.000 1.037 196 V CA 1.138 63.410 62.300 -0.047 0.000 1.029 196 V CB -0.288 31.360 31.823 -0.291 0.000 0.663 196 V HN 0.223 nan 8.190 nan 0.000 0.454 197 I N 0.275 120.920 120.570 0.124 0.000 2.286 197 I HA -0.182 3.999 4.170 0.019 0.000 0.248 197 I C 2.569 178.724 176.117 0.064 0.000 1.115 197 I CA 1.523 62.900 61.300 0.129 0.000 1.392 197 I CB -1.199 36.878 38.000 0.129 0.000 1.065 197 I HN 0.319 nan 8.210 nan 0.000 0.418 198 R N 0.865 121.398 120.500 0.055 0.000 2.091 198 R HA -0.150 4.202 4.340 0.019 0.000 0.238 198 R C 2.339 178.653 176.300 0.023 0.000 1.136 198 R CA 1.716 57.840 56.100 0.039 0.000 0.959 198 R CB -0.393 29.940 30.300 0.055 0.000 0.856 198 R HN 0.405 nan 8.270 nan 0.000 0.437 199 G N 0.309 109.129 108.800 0.033 0.000 2.408 199 G HA2 -0.145 3.826 3.960 0.019 0.000 0.215 199 G HA3 -0.145 3.826 3.960 0.019 0.000 0.215 199 G C 1.427 176.275 174.900 -0.087 0.000 1.156 199 G CA 0.145 45.216 45.100 -0.049 0.000 0.793 199 G HN 0.195 nan 8.290 nan 0.000 0.535 200 L N -0.295 120.912 121.223 -0.026 0.000 2.093 200 L HA 0.049 4.400 4.340 0.019 0.000 0.208 200 L C 2.886 179.744 176.870 -0.021 0.000 1.085 200 L CA 0.889 55.723 54.840 -0.011 0.000 0.755 200 L CB -0.285 41.806 42.059 0.052 0.000 0.904 200 L HN 0.169 nan 8.230 nan 0.000 0.435 201 R N 0.184 120.673 120.500 -0.018 0.000 2.148 201 R HA -0.159 4.192 4.340 0.019 0.000 0.223 201 R C 2.232 178.493 176.300 -0.066 0.000 1.088 201 R CA 0.873 56.958 56.100 -0.025 0.000 0.985 201 R CB -0.030 30.262 30.300 -0.013 0.000 0.880 201 R HN 0.197 nan 8.270 nan 0.000 0.451 202 L N 0.775 121.925 121.223 -0.121 0.000 2.156 202 L HA -0.071 4.281 4.340 0.019 0.000 0.208 202 L C 1.879 178.665 176.870 -0.140 0.000 1.095 202 L CA 1.397 56.100 54.840 -0.228 0.000 0.770 202 L CB -0.119 41.734 42.059 -0.343 0.000 0.914 202 L HN 0.196 nan 8.230 nan 0.000 0.439 203 L N -1.174 119.988 121.223 -0.102 0.000 2.027 203 L HA -0.208 4.143 4.340 0.019 0.000 0.206 203 L C 2.406 179.269 176.870 -0.012 0.000 1.074 203 L CA 1.313 56.120 54.840 -0.055 0.000 0.745 203 L CB -0.415 41.609 42.059 -0.059 0.000 0.898 203 L HN 0.224 nan 8.230 nan 0.000 0.433 204 I N -0.029 120.535 120.570 -0.011 0.000 2.454 204 I HA -0.263 3.918 4.170 0.019 0.000 0.254 204 I C 2.019 178.147 176.117 0.019 0.000 1.156 204 I CA 0.851 62.157 61.300 0.011 0.000 1.433 204 I CB -0.393 37.613 38.000 0.010 0.000 1.082 204 I HN 0.360 nan 8.210 nan 0.000 0.432 205 N N 0.852 119.559 118.700 0.012 0.000 2.171 205 N HA -0.064 4.687 4.740 0.019 0.000 0.184 205 N C 1.834 177.385 175.510 0.068 0.000 1.021 205 N CA 1.296 54.371 53.050 0.041 0.000 0.854 205 N CB -0.167 38.347 38.487 0.045 0.000 0.994 205 N HN 0.330 nan 8.380 nan 0.000 0.426 206 M N -0.439 119.214 119.600 0.088 0.000 2.476 206 M HA 0.071 4.563 4.480 0.019 0.000 0.262 206 M C 1.594 177.923 176.300 0.049 0.000 1.079 206 M CA 0.758 56.110 55.300 0.088 0.000 1.104 206 M CB 0.140 32.811 32.600 0.119 0.000 1.409 206 M HN 0.125 nan 8.290 nan 0.000 0.467 207 A N -0.024 122.824 122.820 0.048 0.000 2.108 207 A HA 0.537 4.868 4.320 0.019 0.000 0.206 207 A C 1.105 178.718 177.584 0.049 0.000 1.212 207 A CA 0.679 52.751 52.037 0.059 0.000 0.843 207 A CB 0.064 19.108 19.000 0.072 0.000 0.902 207 A HN 0.479 nan 8.150 nan 0.000 0.477 208 G N -0.329 108.493 108.800 0.037 0.000 2.788 208 G HA2 -0.100 3.871 3.960 0.019 0.000 0.686 208 G HA3 -0.100 3.871 3.960 0.019 0.000 0.686 208 G C 0.025 174.951 174.900 0.043 0.000 1.147 208 G CA 0.044 45.163 45.100 0.032 0.000 0.755 208 G HN 0.247 nan 8.290 nan 0.000 0.634 209 E N 0.888 121.110 120.200 0.038 0.000 2.023 209 E HA -0.160 4.201 4.350 0.019 0.000 0.196 209 E C 2.497 179.132 176.600 0.059 0.000 1.003 209 E CA 1.583 58.009 56.400 0.043 0.000 0.809 209 E CB -0.013 29.708 29.700 0.034 0.000 0.755 209 E HN 0.613 nan 8.360 nan 0.000 0.449 210 K N 0.013 120.446 120.400 0.055 0.000 2.009 210 K HA -0.147 4.184 4.320 0.019 0.000 0.210 210 K C -0.551 176.121 176.600 0.120 0.000 1.049 210 K CA 1.672 58.004 56.287 0.075 0.000 0.929 210 K CB -0.965 31.558 32.500 0.039 0.000 0.714 210 K HN 0.057 nan 8.250 nan 0.000 0.440 211 P HA -0.164 nan 4.420 nan 0.000 0.215 211 P C 1.461 178.891 177.300 0.217 0.000 1.153 211 P CA 1.765 64.956 63.100 0.151 0.000 0.853 211 P CB -0.011 31.746 31.700 0.095 0.000 0.788 212 S N -1.366 114.420 115.700 0.145 0.000 2.428 212 S HA -0.122 4.359 4.470 0.019 0.000 0.230 212 S C 1.750 176.414 174.600 0.106 0.000 1.014 212 S CA 0.837 59.108 58.200 0.118 0.000 0.957 212 S CB -0.906 62.339 63.200 0.075 0.000 0.784 212 S HN 0.069 nan 8.310 nan 0.000 0.499 213 Q N -0.241 119.628 119.800 0.117 0.000 2.356 213 Q HA 0.284 4.635 4.340 0.019 0.000 0.205 213 Q C -0.347 175.721 176.000 0.113 0.000 0.901 213 Q CA -0.133 55.722 55.803 0.087 0.000 0.938 213 Q CB -0.307 28.471 28.738 0.068 0.000 1.081 213 Q HN 0.762 nan 8.270 nan 0.000 0.517 214 Y N 1.347 121.682 120.300 0.059 0.000 2.511 214 Y HA 0.120 4.680 4.550 0.017 0.000 0.332 214 Y C -0.398 175.528 175.900 0.043 0.000 1.177 214 Y CA -0.279 57.866 58.100 0.076 0.000 1.422 214 Y CB 0.551 39.106 38.460 0.159 0.000 1.271 214 Y HN -0.281 nan 8.280 nan 0.000 0.550 215 V N 8.723 128.178 119.914 -0.765 0.000 2.443 215 V HA 0.343 4.474 4.120 0.019 0.000 0.293 215 V C -2.219 173.307 176.094 -0.946 0.000 1.021 215 V CA -1.942 59.971 62.300 -0.644 0.000 0.848 215 V CB 1.395 33.027 31.823 -0.319 0.000 0.998 215 V HN 0.754 nan 8.190 nan 0.000 0.424 216 P HA 0.157 nan 4.420 nan 0.000 0.271 216 P C 0.534 177.723 177.300 -0.185 0.000 1.216 216 P CA -0.160 62.747 63.100 -0.323 0.000 0.771 216 P CB 1.008 32.662 31.700 -0.078 0.000 0.864 217 E N 1.742 121.894 120.200 -0.081 0.000 2.409 217 E HA -0.160 4.201 4.350 0.019 0.000 0.198 217 E C 0.698 177.280 176.600 -0.031 0.000 1.024 217 E CA 0.742 57.112 56.400 -0.050 0.000 0.861 217 E CB -0.374 29.321 29.700 -0.008 0.000 0.788 217 E HN 0.500 nan 8.360 nan 0.000 0.521 218 D N 0.312 120.702 120.400 -0.017 0.000 2.328 218 D HA 0.029 4.681 4.640 0.019 0.000 0.221 218 D C 1.206 177.489 176.300 -0.028 0.000 1.072 218 D CA 0.467 54.462 54.000 -0.009 0.000 0.850 218 D CB 0.254 41.063 40.800 0.015 0.000 0.922 218 D HN 0.318 nan 8.370 nan 0.000 0.516 219 G N 1.778 110.543 108.800 -0.059 0.000 2.166 219 G HA2 -0.324 3.647 3.960 0.019 0.000 0.260 219 G HA3 -0.324 3.647 3.960 0.019 0.000 0.260 219 G C 0.013 174.861 174.900 -0.086 0.000 0.986 219 G CA 0.359 45.413 45.100 -0.077 0.000 0.683 219 G HN 0.539 nan 8.290 nan 0.000 0.527 220 D N 0.477 120.833 120.400 -0.074 0.000 2.368 220 D HA 0.490 5.141 4.640 0.019 0.000 0.268 220 D C 1.466 177.663 176.300 -0.172 0.000 1.298 220 D CA 0.712 54.669 54.000 -0.072 0.000 0.938 220 D CB 0.405 41.180 40.800 -0.040 0.000 1.101 220 D HN 0.461 nan 8.370 nan 0.000 0.509 221 A N 3.921 126.573 122.820 -0.278 0.000 2.206 221 A HA -0.098 4.234 4.320 0.019 0.000 0.211 221 A C 0.578 177.767 177.584 -0.657 0.000 1.158 221 A CA 0.640 52.369 52.037 -0.513 0.000 0.761 221 A CB -0.259 18.336 19.000 -0.676 0.000 0.801 221 A HN 0.650 nan 8.150 nan 0.000 0.473 222 Y N -2.394 117.857 120.300 -0.081 0.000 2.682 222 Y HA 0.251 4.812 4.550 0.019 0.000 0.251 222 Y C 1.622 177.375 175.900 -0.245 0.000 1.172 222 Y CA -0.523 57.515 58.100 -0.103 0.000 1.186 222 Y CB -0.276 38.161 38.460 -0.038 0.000 1.216 222 Y HN 0.045 nan 8.280 nan 0.000 0.540 223 V N 0.951 120.707 119.914 -0.264 0.000 2.392 223 V HA -0.314 3.817 4.120 0.019 0.000 0.249 223 V C 2.142 177.670 176.094 -0.944 0.000 1.059 223 V CA 2.110 64.103 62.300 -0.512 0.000 1.051 223 V CB -0.094 31.421 31.823 -0.513 0.000 0.658 223 V HN 0.445 nan 8.190 nan 0.000 0.455 224 R N -0.170 119.784 120.500 -0.909 0.000 2.241 224 R HA -0.048 4.303 4.340 0.019 0.000 0.224 224 R C 2.222 178.000 176.300 -0.870 0.000 1.101 224 R CA 1.162 56.721 56.100 -0.903 0.000 0.995 224 R CB -0.445 29.551 30.300 -0.506 0.000 0.870 224 R HN 0.608 nan 8.270 nan 0.000 0.463 225 A N 0.120 122.519 122.820 -0.702 0.000 2.016 225 A HA -0.101 4.230 4.320 0.019 0.000 0.217 225 A C 2.110 179.507 177.584 -0.313 0.000 1.162 225 A CA 1.395 53.080 52.037 -0.587 0.000 0.662 225 A CB -0.248 18.611 19.000 -0.235 0.000 0.812 225 A HN 0.278 nan 8.150 nan 0.000 0.450 226 S N -1.314 114.215 115.700 -0.286 0.000 2.371 226 S HA -0.132 4.349 4.470 0.019 0.000 0.224 226 S C 1.795 176.384 174.600 -0.019 0.000 1.029 226 S CA 1.282 59.393 58.200 -0.148 0.000 0.978 226 S CB -0.467 62.663 63.200 -0.115 0.000 0.833 226 S HN 0.660 nan 8.310 nan 0.000 0.466 227 W N 1.147 122.346 121.300 -0.168 0.000 2.355 227 W HA 0.017 4.687 4.660 0.017 0.000 0.309 227 W C 2.190 178.614 176.519 -0.159 0.000 1.206 227 W CA 0.099 57.354 57.345 -0.149 0.000 1.284 227 W CB -1.793 27.596 29.460 -0.118 0.000 1.145 227 W HN 0.403 nan 8.180 nan 0.000 0.502 228 F N 1.233 121.114 119.950 -0.114 0.000 2.095 228 F HA -0.170 4.368 4.527 0.018 0.000 0.298 228 F C 2.338 177.993 175.800 -0.241 0.000 1.104 228 F CA 2.332 60.235 58.000 -0.162 0.000 1.232 228 F CB -0.917 37.906 39.000 -0.296 0.000 0.987 228 F HN -0.147 nan 8.300 nan 0.000 0.475 229 A N -0.143 122.437 122.820 -0.400 0.000 1.902 229 A HA -0.196 4.135 4.320 0.019 0.000 0.217 229 A C 2.129 179.217 177.584 -0.827 0.000 1.181 229 A CA 1.562 53.041 52.037 -0.930 0.000 0.623 229 A CB -0.702 17.973 19.000 -0.542 0.000 0.818 229 A HN 0.497 nan 8.150 nan 0.000 0.443 230 Q N -1.703 117.859 119.800 -0.397 0.000 2.167 230 Q HA 0.002 4.354 4.340 0.019 0.000 0.202 230 Q C 1.473 177.315 176.000 -0.263 0.000 0.970 230 Q CA 1.518 57.163 55.803 -0.264 0.000 0.855 230 Q CB -0.098 28.569 28.738 -0.118 0.000 0.911 230 Q HN 0.960 nan 8.270 nan 0.000 0.438 231 G N -0.108 108.521 108.800 -0.285 0.000 2.613 231 G HA2 -0.166 3.805 3.960 0.019 0.000 0.199 231 G HA3 -0.166 3.805 3.960 0.019 0.000 0.199 231 G C 0.099 174.915 174.900 -0.140 0.000 0.991 231 G CA 0.176 45.142 45.100 -0.224 0.000 0.756 231 G HN 0.248 nan 8.290 nan 0.000 0.515 232 S N 0.641 116.285 115.700 -0.094 0.000 2.564 232 S HA 0.594 5.075 4.470 0.019 0.000 0.278 232 S C 0.930 175.591 174.600 0.102 0.000 1.333 232 S CA 1.526 59.714 58.200 -0.020 0.000 1.048 232 S CB 0.557 63.736 63.200 -0.034 0.000 0.900 232 S HN 2.230 nan 8.310 nan 0.000 0.505 233 G N 3.280 112.147 108.800 0.110 0.000 2.785 233 G HA2 -0.188 3.783 3.960 0.019 0.000 0.685 233 G HA3 -0.188 3.783 3.960 0.019 0.000 0.685 233 G C 0.068 175.122 174.900 0.258 0.000 1.480 233 G CA 0.278 45.502 45.100 0.206 0.000 0.915 233 G HN 0.808 nan 8.290 nan 0.000 0.576 234 R N 0.600 121.251 120.500 0.252 0.000 2.128 234 R HA 0.620 4.972 4.340 0.019 0.000 0.211 234 R C 1.375 177.918 176.300 0.405 0.000 1.067 234 R CA 2.402 58.657 56.100 0.258 0.000 1.010 234 R CB -0.109 30.284 30.300 0.155 0.000 0.922 234 R HN 1.898 nan 8.270 nan 0.000 0.457 235 A N -0.642 122.395 122.820 0.362 0.000 2.556 235 A HA 0.614 4.945 4.320 0.019 0.000 0.294 235 A C -1.819 175.855 177.584 0.150 0.000 1.091 235 A CA -0.619 51.587 52.037 0.283 0.000 0.704 235 A CB 1.129 20.236 19.000 0.178 0.000 1.300 235 A HN 0.155 nan 8.150 nan 0.000 0.406 236 F N 1.318 121.086 119.950 -0.305 0.000 2.547 236 F HA 0.737 5.274 4.527 0.017 0.000 0.316 236 F C -1.347 174.415 175.800 -0.064 0.000 1.121 236 F CA -1.507 56.299 58.000 -0.322 0.000 0.911 236 F CB 1.325 39.792 39.000 -0.888 0.000 1.179 236 F HN 0.413 nan 8.300 nan 0.000 0.443 237 I N 6.220 126.529 120.570 -0.436 0.000 2.382 237 I HA 0.672 4.853 4.170 0.019 0.000 0.285 237 I C 0.171 175.834 176.117 -0.757 0.000 1.007 237 I CA -0.326 60.683 61.300 -0.485 0.000 1.142 237 I CB 1.080 38.937 38.000 -0.239 0.000 1.289 237 I HN 0.788 nan 8.210 nan 0.000 0.453 238 G N 4.499 112.819 108.800 -0.798 0.000 2.706 238 G HA2 0.499 4.470 3.960 0.019 0.000 0.307 238 G HA3 0.499 4.470 3.960 0.019 0.000 0.307 238 G C -1.718 173.004 174.900 -0.297 0.000 1.307 238 G CA -0.446 44.228 45.100 -0.709 0.000 0.790 238 G HN 0.192 nan 8.290 nan 0.000 0.503 239 Y N 0.596 120.932 120.300 0.060 0.000 2.316 239 Y HA 0.361 4.923 4.550 0.020 0.000 0.324 239 Y C 2.227 178.239 175.900 0.186 0.000 1.267 239 Y CA -0.273 57.888 58.100 0.102 0.000 1.311 239 Y CB 1.451 39.991 38.460 0.132 0.000 1.267 239 Y HN 0.556 nan 8.280 nan 0.000 0.516 240 S N -0.058 115.811 115.700 0.282 0.000 2.383 240 S HA -0.219 4.262 4.470 0.019 0.000 0.229 240 S C 1.337 176.022 174.600 0.142 0.000 1.030 240 S CA 1.396 59.691 58.200 0.159 0.000 1.002 240 S CB -0.531 62.669 63.200 -0.000 0.000 0.829 240 S HN 0.814 nan 8.310 nan 0.000 0.467 241 E N 1.555 121.869 120.200 0.189 0.000 2.463 241 E HA -0.072 4.290 4.350 0.019 0.000 0.201 241 E C 1.482 178.050 176.600 -0.053 0.000 1.045 241 E CA 1.068 57.534 56.400 0.110 0.000 0.872 241 E CB -0.691 29.070 29.700 0.102 0.000 0.797 241 E HN 0.559 nan 8.360 nan 0.000 0.538 242 S N 0.851 116.572 115.700 0.035 0.000 2.423 242 S HA -0.001 4.480 4.470 0.019 0.000 0.231 242 S C 1.833 176.343 174.600 -0.150 0.000 1.014 242 S CA 0.907 59.102 58.200 -0.008 0.000 0.965 242 S CB -0.219 63.053 63.200 0.120 0.000 0.785 242 S HN 0.300 nan 8.310 nan 0.000 0.495 243 M N 0.578 120.059 119.600 -0.197 0.000 2.358 243 M HA -0.069 4.422 4.480 0.019 0.000 0.264 243 M C 2.206 178.411 176.300 -0.158 0.000 1.064 243 M CA 1.067 56.187 55.300 -0.301 0.000 1.093 243 M CB -0.359 31.873 32.600 -0.614 0.000 1.401 243 M HN 0.392 nan 8.290 nan 0.000 0.440 244 M N -0.165 119.454 119.600 0.032 0.000 2.132 244 M HA -0.215 4.277 4.480 0.019 0.000 0.263 244 M C 2.093 178.346 176.300 -0.079 0.000 1.065 244 M CA 1.710 57.072 55.300 0.103 0.000 1.122 244 M CB -0.161 32.477 32.600 0.065 0.000 1.365 244 M HN 0.038 nan 8.290 nan 0.000 0.411 245 R N 0.670 121.094 120.500 -0.126 0.000 2.152 245 R HA -0.024 4.327 4.340 0.019 0.000 0.232 245 R C 1.691 177.905 176.300 -0.143 0.000 1.117 245 R CA 1.703 57.733 56.100 -0.116 0.000 0.981 245 R CB -0.698 29.550 30.300 -0.087 0.000 0.870 245 R HN 0.502 nan 8.270 nan 0.000 0.451 246 M N -0.646 118.859 119.600 -0.157 0.000 2.557 246 M HA 0.110 4.601 4.480 0.019 0.000 0.259 246 M C 1.476 177.656 176.300 -0.200 0.000 1.086 246 M CA 0.812 56.044 55.300 -0.114 0.000 1.096 246 M CB -0.277 32.309 32.600 -0.023 0.000 1.424 246 M HN 0.378 nan 8.290 nan 0.000 0.488 247 G N 1.506 110.028 108.800 -0.463 0.000 2.629 247 G HA2 -0.365 3.607 3.960 0.019 0.000 0.313 247 G HA3 -0.365 3.607 3.960 0.019 0.000 0.313 247 G C 0.412 174.908 174.900 -0.674 0.000 1.217 247 G CA 0.706 45.152 45.100 -1.091 0.000 0.994 247 G HN 0.402 nan 8.290 nan 0.000 0.549 248 D N -0.560 119.679 120.400 -0.269 0.000 2.269 248 D HA 0.016 4.667 4.640 0.019 0.000 0.208 248 D C 1.834 178.164 176.300 0.049 0.000 0.963 248 D CA 1.272 55.293 54.000 0.035 0.000 0.864 248 D CB -0.110 40.767 40.800 0.129 0.000 0.936 248 D HN 0.415 nan 8.370 nan 0.000 0.505 249 Y N 1.389 121.630 120.300 -0.098 0.000 2.509 249 Y HA 0.035 4.596 4.550 0.019 0.000 0.293 249 Y C 2.146 178.012 175.900 -0.056 0.000 1.133 249 Y CA 0.452 58.510 58.100 -0.070 0.000 1.283 249 Y CB -0.072 38.335 38.460 -0.089 0.000 1.001 249 Y HN -0.064 nan 8.280 nan 0.000 0.555 250 A N 0.190 122.983 122.820 -0.046 0.000 1.986 250 A HA -0.247 4.084 4.320 0.019 0.000 0.220 250 A C 1.924 179.452 177.584 -0.093 0.000 1.171 250 A CA 2.095 54.068 52.037 -0.106 0.000 0.640 250 A CB -0.526 18.357 19.000 -0.194 0.000 0.811 250 A HN 0.621 nan 8.150 nan 0.000 0.451 251 E N -0.505 119.646 120.200 -0.082 0.000 2.481 251 E HA -0.042 4.319 4.350 0.019 0.000 0.195 251 E C 1.328 177.835 176.600 -0.156 0.000 1.047 251 E CA 0.351 56.717 56.400 -0.057 0.000 0.867 251 E CB 0.109 29.813 29.700 0.007 0.000 0.858 251 E HN 0.609 nan 8.360 nan 0.000 0.513 252 Q N 0.082 119.672 119.800 -0.350 0.000 2.319 252 Q HA 0.080 4.432 4.340 0.019 0.000 0.202 252 Q C 0.658 176.406 176.000 -0.420 0.000 0.896 252 Q CA 0.226 55.726 55.803 -0.504 0.000 0.942 252 Q CB 0.902 29.018 28.738 -1.036 0.000 1.083 252 Q HN 0.184 nan 8.270 nan 0.000 0.510 253 V N -1.922 117.849 119.914 -0.239 0.000 2.919 253 V HA 0.721 4.852 4.120 0.019 0.000 0.316 253 V C -0.438 175.597 176.094 -0.099 0.000 1.077 253 V CA -1.165 61.111 62.300 -0.041 0.000 0.977 253 V CB 2.558 34.565 31.823 0.306 0.000 1.039 253 V HN -0.100 nan 8.190 nan 0.000 0.441 254 R N 1.643 121.936 120.500 -0.345 0.000 2.832 254 R HA 0.779 5.130 4.340 0.019 0.000 0.271 254 R C -1.166 174.837 176.300 -0.495 0.000 0.996 254 R CA -0.351 55.347 56.100 -0.670 0.000 0.977 254 R CB 1.912 31.560 30.300 -1.087 0.000 1.168 254 R HN 0.934 nan 8.270 nan 0.000 0.482 255 F N -1.317 118.472 119.950 -0.268 0.000 2.645 255 F HA 0.712 5.250 4.527 0.018 0.000 0.310 255 F C -0.844 174.874 175.800 -0.136 0.000 1.102 255 F CA -1.207 56.609 58.000 -0.307 0.000 0.952 255 F CB 1.616 40.231 39.000 -0.643 0.000 1.326 255 F HN 0.423 nan 8.300 nan 0.000 0.456 256 K N -0.277 120.159 120.400 0.060 0.000 2.610 256 K HA 0.548 4.879 4.320 0.019 0.000 0.278 256 K C -3.667 172.918 176.600 -0.025 0.000 0.964 256 K CA -1.922 54.391 56.287 0.044 0.000 0.859 256 K CB 1.870 34.400 32.500 0.050 0.000 1.434 256 K HN 0.300 nan 8.250 nan 0.000 0.410 257 P HA 0.168 nan 4.420 nan 0.000 0.271 257 P C -0.742 176.518 177.300 -0.067 0.000 1.216 257 P CA -0.306 62.754 63.100 -0.066 0.000 0.776 257 P CB 0.364 32.040 31.700 -0.039 0.000 0.881 258 I N 1.513 122.027 120.570 -0.092 0.000 2.465 258 I HA 0.227 4.408 4.170 0.019 0.000 0.291 258 I C 0.464 176.532 176.117 -0.083 0.000 1.014 258 I CA -0.592 60.658 61.300 -0.082 0.000 1.093 258 I CB 1.556 39.499 38.000 -0.096 0.000 1.267 258 I HN 0.239 nan 8.210 nan 0.000 0.431 259 S N 3.153 118.818 115.700 -0.058 0.000 2.565 259 S HA 0.248 4.729 4.470 0.019 0.000 0.274 259 S C 1.040 175.608 174.600 -0.053 0.000 1.309 259 S CA -0.181 57.992 58.200 -0.045 0.000 1.043 259 S CB 0.783 63.977 63.200 -0.011 0.000 0.939 259 S HN 0.598 nan 8.310 nan 0.000 0.504 260 S N 2.390 118.058 115.700 -0.054 0.000 2.558 260 S HA 0.132 4.613 4.470 0.019 0.000 0.217 260 S C 0.566 175.186 174.600 0.034 0.000 0.975 260 S CA 0.112 58.270 58.200 -0.070 0.000 0.912 260 S CB -0.065 63.084 63.200 -0.084 0.000 0.776 260 S HN 0.836 nan 8.310 nan 0.000 0.526 261 S N -0.034 115.728 115.700 0.103 0.000 2.677 261 S HA 0.790 5.271 4.470 0.019 0.000 0.304 261 S C 0.543 175.278 174.600 0.225 0.000 1.108 261 S CA -0.378 57.945 58.200 0.205 0.000 0.944 261 S CB 1.715 64.960 63.200 0.075 0.000 1.127 261 S HN 0.060 nan 8.310 nan 0.000 0.511 262 A N 0.335 123.245 122.820 0.151 0.000 2.208 262 A HA 0.544 4.875 4.320 0.019 0.000 0.209 262 A C 1.126 178.725 177.584 0.026 0.000 1.161 262 A CA 0.740 52.824 52.037 0.077 0.000 0.782 262 A CB -1.055 17.881 19.000 -0.107 0.000 0.816 262 A HN 1.100 nan 8.150 nan 0.000 0.477 263 G N -1.033 107.777 108.800 0.016 0.000 3.310 263 G HA2 0.403 4.375 3.960 0.019 0.000 0.176 263 G HA3 0.403 4.375 3.960 0.019 0.000 0.176 263 G C -0.273 174.629 174.900 0.004 0.000 1.307 263 G CA -0.203 44.898 45.100 0.002 0.000 0.935 263 G HN 0.215 nan 8.290 nan 0.000 0.628 264 Q N 0.900 120.699 119.800 -0.003 0.000 2.271 264 Q HA 0.293 4.644 4.340 0.019 0.000 0.273 264 Q C -1.023 174.975 176.000 -0.003 0.000 1.051 264 Q CA 0.104 55.904 55.803 -0.005 0.000 0.901 264 Q CB 0.679 29.413 28.738 -0.007 0.000 1.174 264 Q HN 0.403 nan 8.270 nan 0.000 0.385 265 D N 3.204 123.600 120.400 -0.007 0.000 2.163 265 D HA 0.413 5.064 4.640 0.019 0.000 0.248 265 D C -0.860 175.431 176.300 -0.015 0.000 1.035 265 D CA -0.455 53.539 54.000 -0.011 0.000 0.872 265 D CB 0.748 41.539 40.800 -0.016 0.000 1.183 265 D HN 0.640 nan 8.370 nan 0.000 0.445 266 I N 4.897 125.462 120.570 -0.010 0.000 2.359 266 I HA 0.283 4.465 4.170 0.019 0.000 0.284 266 I C -2.061 174.052 176.117 -0.008 0.000 1.018 266 I CA -2.071 59.225 61.300 -0.007 0.000 1.173 266 I CB 1.715 39.736 38.000 0.035 0.000 1.326 266 I HN 0.226 nan 8.210 nan 0.000 0.462 267 P HA 0.172 nan 4.420 nan 0.000 0.270 267 P C -0.812 176.551 177.300 0.105 0.000 1.242 267 P CA 0.120 63.236 63.100 0.026 0.000 0.768 267 P CB 0.865 32.626 31.700 0.103 0.000 0.820 268 L N 4.688 125.911 121.223 -0.000 0.000 2.322 268 L HA 0.513 4.864 4.340 0.019 0.000 0.279 268 L C -0.029 176.825 176.870 -0.027 0.000 1.036 268 L CA -0.771 54.109 54.840 0.067 0.000 0.807 268 L CB 0.754 42.756 42.059 -0.095 0.000 1.226 268 L HN 0.248 nan 8.230 nan 0.000 0.433 269 F N 0.795 120.789 119.950 0.074 0.000 2.556 269 F HA 0.423 4.962 4.527 0.020 0.000 0.314 269 F C -0.312 175.600 175.800 0.188 0.000 1.106 269 F CA -0.784 57.320 58.000 0.173 0.000 0.911 269 F CB 1.337 40.522 39.000 0.308 0.000 1.190 269 F HN 0.160 nan 8.300 nan 0.000 0.448 270 Y N 1.016 121.494 120.300 0.298 0.000 2.359 270 Y HA 0.397 4.957 4.550 0.018 0.000 0.330 270 Y C 0.607 176.617 175.900 0.183 0.000 1.143 270 Y CA 0.110 58.353 58.100 0.239 0.000 1.318 270 Y CB 1.376 39.919 38.460 0.139 0.000 1.234 270 Y HN 0.476 nan 8.280 nan 0.000 0.522 271 S N 2.927 118.779 115.700 0.253 0.000 2.561 271 S HA 0.354 4.835 4.470 0.019 0.000 0.303 271 S C -1.502 173.115 174.600 0.029 0.000 1.110 271 S CA -1.009 57.263 58.200 0.119 0.000 1.034 271 S CB 0.394 63.639 63.200 0.074 0.000 1.010 271 S HN 0.570 nan 8.310 nan 0.000 0.482 272 D N 3.973 124.338 120.400 -0.059 0.000 2.373 272 D HA 0.348 5.000 4.640 0.019 0.000 0.227 272 D C 0.203 176.479 176.300 -0.039 0.000 1.091 272 D CA -0.158 53.754 54.000 -0.146 0.000 0.840 272 D CB 1.627 42.150 40.800 -0.463 0.000 1.060 272 D HN 0.462 nan 8.370 nan 0.000 0.502 273 V N -0.187 119.749 119.914 0.037 0.000 2.630 273 V HA 0.569 4.700 4.120 0.019 0.000 0.305 273 V C 0.107 176.264 176.094 0.106 0.000 1.046 273 V CA -0.848 61.484 62.300 0.053 0.000 0.934 273 V CB 1.763 33.628 31.823 0.069 0.000 1.003 273 V HN 0.164 nan 8.190 nan 0.000 0.451 274 V N 3.710 123.650 119.914 0.045 0.000 2.432 274 V HA 0.578 4.709 4.120 0.019 0.000 0.275 274 V C 0.478 176.588 176.094 0.026 0.000 1.043 274 V CA 0.247 62.570 62.300 0.038 0.000 0.925 274 V CB 0.785 32.611 31.823 0.005 0.000 0.985 274 V HN 1.095 nan 8.190 nan 0.000 0.466 275 S N 2.914 118.543 115.700 -0.118 0.000 2.634 275 S HA 0.778 5.259 4.470 0.019 0.000 0.296 275 S C -0.647 173.605 174.600 -0.580 0.000 1.104 275 S CA -0.648 57.452 58.200 -0.166 0.000 0.920 275 S CB 2.239 65.419 63.200 -0.033 0.000 1.111 275 S HN 0.445 nan 8.310 nan 0.000 0.493 276 V N 2.471 122.189 119.914 -0.326 0.000 2.495 276 V HA 0.429 4.560 4.120 0.019 0.000 0.298 276 V C 0.057 176.025 176.094 -0.210 0.000 1.031 276 V CA -1.037 61.053 62.300 -0.349 0.000 0.871 276 V CB 1.701 33.354 31.823 -0.283 0.000 0.988 276 V HN 0.804 nan 8.190 nan 0.000 0.432 277 N N 2.301 120.930 118.700 -0.119 0.000 2.492 277 N HA 0.009 4.760 4.740 0.019 0.000 0.262 277 N C 1.397 176.907 175.510 0.000 0.000 1.202 277 N CA 0.686 53.768 53.050 0.053 0.000 0.926 277 N CB 1.649 40.182 38.487 0.076 0.000 1.078 277 N HN 0.850 nan 8.380 nan 0.000 0.454 278 S N 2.824 118.546 115.700 0.038 0.000 2.481 278 S HA -0.003 4.478 4.470 0.019 0.000 0.231 278 S C 1.004 175.600 174.600 -0.008 0.000 0.996 278 S CA 0.801 59.010 58.200 0.015 0.000 0.942 278 S CB 0.027 63.254 63.200 0.046 0.000 0.768 278 S HN 0.591 nan 8.310 nan 0.000 0.520 279 K N 1.247 121.642 120.400 -0.008 0.000 2.417 279 K HA 0.155 4.486 4.320 0.019 0.000 0.196 279 K C 0.501 177.074 176.600 -0.045 0.000 1.023 279 K CA -0.012 56.260 56.287 -0.026 0.000 1.122 279 K CB 0.183 32.667 32.500 -0.026 0.000 0.850 279 K HN 0.296 nan 8.250 nan 0.000 0.521 280 T N 0.024 114.550 114.554 -0.048 0.000 2.930 280 T HA 0.152 4.513 4.350 0.019 0.000 0.306 280 T C 1.009 175.652 174.700 -0.094 0.000 1.045 280 T CA -0.211 61.855 62.100 -0.056 0.000 1.134 280 T CB 1.046 69.887 68.868 -0.046 0.000 0.961 280 T HN 0.273 nan 8.240 nan 0.000 0.545 281 A N 4.278 127.013 122.820 -0.142 0.000 2.251 281 A HA 0.159 4.490 4.320 0.019 0.000 0.209 281 A C 0.626 177.850 177.584 -0.599 0.000 1.187 281 A CA 0.343 52.183 52.037 -0.329 0.000 0.823 281 A CB 0.013 18.795 19.000 -0.363 0.000 0.846 281 A HN 0.900 nan 8.150 nan 0.000 0.486 282 H N -0.545 118.506 119.070 -0.031 0.000 2.490 282 H HA 0.153 4.720 4.556 0.019 0.000 0.230 282 H C -2.211 173.096 175.328 -0.035 0.000 1.417 282 H CA -1.178 54.858 56.048 -0.021 0.000 1.449 282 H CB 0.761 30.521 29.762 -0.002 0.000 1.649 282 H HN 0.279 nan 8.280 nan 0.000 0.519 283 P HA -0.154 nan 4.420 nan 0.000 0.216 283 P C 1.230 178.513 177.300 -0.028 0.000 1.153 283 P CA 1.148 64.224 63.100 -0.039 0.000 0.848 283 P CB 0.784 32.443 31.700 -0.069 0.000 0.787 284 E N -0.605 119.603 120.200 0.013 0.000 2.158 284 E HA -0.054 4.307 4.350 0.019 0.000 0.191 284 E C 2.068 178.710 176.600 0.069 0.000 0.982 284 E CA 0.453 56.868 56.400 0.026 0.000 0.823 284 E CB -0.839 28.878 29.700 0.029 0.000 0.766 284 E HN 0.169 nan 8.360 nan 0.000 0.468 285 L N 0.793 122.078 121.223 0.104 0.000 2.072 285 L HA 0.021 4.372 4.340 0.019 0.000 0.205 285 L C 2.156 179.111 176.870 0.142 0.000 1.079 285 L CA 1.575 56.514 54.840 0.164 0.000 0.752 285 L CB -0.923 41.229 42.059 0.154 0.000 0.906 285 L HN 0.012 nan 8.230 nan 0.000 0.436 286 A N -0.974 121.880 122.820 0.057 0.000 1.898 286 A HA -0.211 4.120 4.320 0.019 0.000 0.216 286 A C 2.320 179.899 177.584 -0.009 0.000 1.181 286 A CA 1.620 53.641 52.037 -0.026 0.000 0.620 286 A CB -0.405 18.560 19.000 -0.058 0.000 0.819 286 A HN 0.404 nan 8.150 nan 0.000 0.442 287 K N -0.466 119.936 120.400 0.003 0.000 2.148 287 K HA -0.126 4.205 4.320 0.019 0.000 0.204 287 K C 2.141 178.846 176.600 0.176 0.000 1.050 287 K CA 1.481 57.807 56.287 0.065 0.000 0.942 287 K CB -0.081 32.399 32.500 -0.033 0.000 0.724 287 K HN 0.506 nan 8.250 nan 0.000 0.446 288 K N 0.963 121.458 120.400 0.158 0.000 2.062 288 K HA -0.113 4.218 4.320 0.019 0.000 0.205 288 K C 2.096 178.850 176.600 0.256 0.000 1.051 288 K CA 0.697 57.112 56.287 0.214 0.000 0.941 288 K CB -0.016 32.634 32.500 0.249 0.000 0.719 288 K HN -0.011 nan 8.250 nan 0.000 0.440 289 L N 1.022 122.345 121.223 0.166 0.000 2.083 289 L HA -0.055 4.296 4.340 0.019 0.000 0.209 289 L C 2.097 178.945 176.870 -0.038 0.000 1.083 289 L CA 1.965 56.740 54.840 -0.108 0.000 0.752 289 L CB -0.604 41.107 42.059 -0.581 0.000 0.899 289 L HN 0.199 nan 8.230 nan 0.000 0.433 290 A N -0.543 122.294 122.820 0.028 0.000 1.933 290 A HA -0.203 4.128 4.320 0.019 0.000 0.218 290 A C 2.166 179.779 177.584 0.049 0.000 1.175 290 A CA 1.760 53.831 52.037 0.056 0.000 0.628 290 A CB -0.769 18.356 19.000 0.207 0.000 0.814 290 A HN 0.619 nan 8.150 nan 0.000 0.444 291 N N 0.038 118.792 118.700 0.090 0.000 2.244 291 N HA -0.102 4.649 4.740 0.019 0.000 0.183 291 N C 1.741 177.295 175.510 0.074 0.000 1.016 291 N CA 1.482 54.568 53.050 0.059 0.000 0.866 291 N CB -0.146 38.394 38.487 0.088 0.000 0.980 291 N HN 0.291 nan 8.380 nan 0.000 0.430 292 V N 1.730 121.717 119.914 0.121 0.000 2.270 292 V HA -0.166 3.965 4.120 0.019 0.000 0.245 292 V C 2.353 178.511 176.094 0.108 0.000 1.043 292 V CA 1.309 63.698 62.300 0.149 0.000 1.014 292 V CB -0.374 31.614 31.823 0.275 0.000 0.645 292 V HN 0.252 nan 8.190 nan 0.000 0.447 293 M N -0.087 119.563 119.600 0.083 0.000 2.346 293 M HA -0.128 4.363 4.480 0.019 0.000 0.263 293 M C 1.796 178.151 176.300 0.092 0.000 1.064 293 M CA 1.878 57.236 55.300 0.097 0.000 1.083 293 M CB -0.346 32.301 32.600 0.079 0.000 1.399 293 M HN 0.396 nan 8.290 nan 0.000 0.435 294 A N -0.413 122.437 122.820 0.049 0.000 2.390 294 A HA 0.189 4.520 4.320 0.019 0.000 0.232 294 A C 0.991 178.584 177.584 0.015 0.000 1.233 294 A CA -0.185 51.866 52.037 0.024 0.000 0.907 294 A CB -0.151 18.830 19.000 -0.031 0.000 0.967 294 A HN 0.422 nan 8.150 nan 0.000 0.512 295 S N -0.691 115.027 115.700 0.030 0.000 2.593 295 S HA 0.491 4.972 4.470 0.019 0.000 0.269 295 S C 1.336 175.941 174.600 0.008 0.000 1.334 295 S CA 0.006 58.219 58.200 0.021 0.000 1.015 295 S CB 1.300 64.523 63.200 0.037 0.000 0.912 295 S HN 0.908 nan 8.310 nan 0.000 0.541 296 A N 1.580 124.399 122.820 -0.001 0.000 1.908 296 A HA -0.111 4.220 4.320 0.019 0.000 0.218 296 A C 1.836 179.401 177.584 -0.031 0.000 1.181 296 A CA 1.795 53.821 52.037 -0.019 0.000 0.627 296 A CB -1.118 17.877 19.000 -0.008 0.000 0.818 296 A HN 0.899 nan 8.150 nan 0.000 0.445 297 D N -0.603 119.788 120.400 -0.014 0.000 2.097 297 D HA -0.099 4.552 4.640 0.019 0.000 0.195 297 D C 2.065 178.347 176.300 -0.030 0.000 0.989 297 D CA 1.901 55.889 54.000 -0.020 0.000 0.827 297 D CB -0.746 40.054 40.800 -0.001 0.000 0.966 297 D HN 0.395 nan 8.370 nan 0.000 0.456 298 T N 0.658 115.208 114.554 -0.007 0.000 2.674 298 T HA -0.100 4.262 4.350 0.019 0.000 0.265 298 T C 2.251 176.910 174.700 -0.067 0.000 1.039 298 T CA 0.967 63.064 62.100 -0.005 0.000 1.150 298 T CB -0.409 68.491 68.868 0.054 0.000 0.864 298 T HN -0.043 nan 8.240 nan 0.000 0.427 299 V N 1.355 121.238 119.914 -0.052 0.000 2.407 299 V HA -0.143 3.988 4.120 0.019 0.000 0.248 299 V C 2.503 178.483 176.094 -0.189 0.000 1.055 299 V CA 1.686 63.928 62.300 -0.097 0.000 1.049 299 V CB -0.542 31.267 31.823 -0.023 0.000 0.662 299 V HN 0.542 nan 8.190 nan 0.000 0.455 300 E N -0.095 120.011 120.200 -0.156 0.000 2.047 300 E HA -0.288 4.073 4.350 0.019 0.000 0.191 300 E C 2.309 178.800 176.600 -0.182 0.000 0.987 300 E CA 1.461 57.753 56.400 -0.179 0.000 0.799 300 E CB -0.080 29.543 29.700 -0.128 0.000 0.752 300 E HN 0.671 nan 8.360 nan 0.000 0.449 301 Q N -0.291 119.419 119.800 -0.151 0.000 2.226 301 Q HA -0.143 4.208 4.340 0.019 0.000 0.204 301 Q C 1.830 177.701 176.000 -0.215 0.000 0.975 301 Q CA 1.279 56.997 55.803 -0.141 0.000 0.866 301 Q CB -0.047 28.634 28.738 -0.095 0.000 0.915 301 Q HN 0.306 nan 8.270 nan 0.000 0.440 302 A N 0.064 122.680 122.820 -0.339 0.000 2.016 302 A HA -0.003 4.328 4.320 0.019 0.000 0.217 302 A C 1.847 179.119 177.584 -0.519 0.000 1.162 302 A CA 0.505 52.199 52.037 -0.572 0.000 0.662 302 A CB -0.196 18.105 19.000 -1.166 0.000 0.812 302 A HN 0.397 nan 8.150 nan 0.000 0.450 303 L N -0.981 120.005 121.223 -0.394 0.000 2.270 303 L HA 0.067 4.419 4.340 0.019 0.000 0.210 303 L C 1.233 177.937 176.870 -0.276 0.000 1.104 303 L CA 0.166 54.832 54.840 -0.290 0.000 0.804 303 L CB -0.298 41.602 42.059 -0.264 0.000 0.937 303 L HN 0.237 nan 8.230 nan 0.000 0.450 304 R N 1.229 121.586 120.500 -0.239 0.000 2.641 304 R HA 0.175 4.526 4.340 0.019 0.000 0.269 304 R C -2.172 174.039 176.300 -0.149 0.000 1.074 304 R CA -1.642 54.351 56.100 -0.178 0.000 1.133 304 R CB 0.310 30.562 30.300 -0.079 0.000 1.029 304 R HN -0.092 nan 8.270 nan 0.000 0.488 305 P HA 0.012 nan 4.420 nan 0.000 0.276 305 P C -0.575 176.688 177.300 -0.062 0.000 1.230 305 P CA -0.136 62.908 63.100 -0.093 0.000 0.776 305 P CB 1.301 32.945 31.700 -0.093 0.000 0.888 306 Q N 1.857 121.620 119.800 -0.062 0.000 2.159 306 Q HA 0.145 4.496 4.340 0.019 0.000 0.194 306 Q C 1.085 177.062 176.000 -0.039 0.000 0.968 306 Q CA 0.982 56.756 55.803 -0.048 0.000 0.837 306 Q CB -0.523 28.186 28.738 -0.048 0.000 0.920 306 Q HN 0.609 nan 8.270 nan 0.000 0.485 307 A N 1.337 124.133 122.820 -0.041 0.000 2.242 307 A HA 0.332 4.663 4.320 0.019 0.000 0.304 307 A C -0.473 177.081 177.584 -0.051 0.000 1.100 307 A CA -0.587 51.428 52.037 -0.036 0.000 0.860 307 A CB 0.242 19.225 19.000 -0.028 0.000 1.168 307 A HN 0.063 nan 8.150 nan 0.000 0.503 308 D N -0.447 119.926 120.400 -0.045 0.000 2.372 308 D HA 0.413 5.064 4.640 0.019 0.000 0.243 308 D C 1.187 177.439 176.300 -0.080 0.000 1.121 308 D CA 1.573 55.538 54.000 -0.059 0.000 0.898 308 D CB 0.713 41.491 40.800 -0.037 0.000 1.202 308 D HN 1.166 nan 8.370 nan 0.000 0.428 309 G N 1.079 109.798 108.800 -0.134 0.000 2.162 309 G HA2 -0.288 3.683 3.960 0.019 0.000 0.260 309 G HA3 -0.288 3.683 3.960 0.019 0.000 0.260 309 G C 0.254 175.016 174.900 -0.230 0.000 0.976 309 G CA 0.071 45.076 45.100 -0.160 0.000 0.655 309 G HN 0.513 nan 8.290 nan 0.000 0.533 310 Q N -0.864 118.784 119.800 -0.253 0.000 2.235 310 Q HA 0.675 5.026 4.340 0.019 0.000 0.256 310 Q C -0.667 175.116 176.000 -0.360 0.000 0.951 310 Q CA -0.690 55.002 55.803 -0.185 0.000 0.890 310 Q CB 1.149 29.834 28.738 -0.088 0.000 1.279 310 Q HN 0.380 nan 8.270 nan 0.000 0.444 311 Y N 0.413 120.708 120.300 -0.009 0.000 2.567 311 Y HA 0.398 4.960 4.550 0.019 0.000 0.333 311 Y C -2.029 173.770 175.900 -0.169 0.000 1.106 311 Y CA -2.527 55.557 58.100 -0.026 0.000 1.157 311 Y CB 0.806 39.311 38.460 0.075 0.000 1.277 311 Y HN 0.510 nan 8.280 nan 0.000 0.490 312 P HA 0.055 nan 4.420 nan 0.000 0.269 312 P C -0.070 176.990 177.300 -0.401 0.000 1.215 312 P CA 0.051 62.796 63.100 -0.592 0.000 0.780 312 P CB 0.650 31.590 31.700 -1.268 0.000 0.898 313 Q N 0.826 120.479 119.800 -0.245 0.000 2.297 313 Q HA -0.108 4.243 4.340 0.019 0.000 0.204 313 Q C -0.170 175.865 176.000 0.058 0.000 0.962 313 Q CA 0.645 56.419 55.803 -0.049 0.000 0.879 313 Q CB -0.295 28.460 28.738 0.028 0.000 0.947 313 Q HN 0.472 nan 8.270 nan 0.000 0.462 314 Y N -0.973 119.380 120.300 0.088 0.000 3.689 314 Y HA -0.218 4.343 4.550 0.019 0.000 0.221 314 Y C -0.198 175.742 175.900 0.066 0.000 1.247 314 Y CA 0.027 58.132 58.100 0.007 0.000 1.671 314 Y CB -2.316 36.069 38.460 -0.125 0.000 1.521 314 Y HN 0.111 nan 8.280 nan 0.000 0.632 315 L N 0.585 121.968 121.223 0.267 0.000 2.375 315 L HA 0.350 4.701 4.340 0.019 0.000 0.271 315 L C 0.609 177.661 176.870 0.304 0.000 1.107 315 L CA -0.695 54.299 54.840 0.256 0.000 0.806 315 L CB 0.725 42.944 42.059 0.266 0.000 1.146 315 L HN 0.072 nan 8.230 nan 0.000 0.447 316 L N 5.142 126.538 121.223 0.287 0.000 2.283 316 L HA 0.308 4.659 4.340 0.019 0.000 0.287 316 L C -1.944 175.064 176.870 0.230 0.000 1.073 316 L CA -1.773 53.281 54.840 0.356 0.000 0.822 316 L CB 0.453 42.769 42.059 0.429 0.000 1.186 316 L HN 0.339 nan 8.230 nan 0.000 0.436 317 P HA 0.085 nan 4.420 nan 0.000 0.274 317 P C -0.120 177.213 177.300 0.055 0.000 1.256 317 P CA -0.414 62.639 63.100 -0.078 0.000 0.795 317 P CB 1.397 32.880 31.700 -0.362 0.000 1.038 318 A N 0.939 123.767 122.820 0.013 0.000 2.390 318 A HA 0.172 4.504 4.320 0.019 0.000 0.232 318 A C 0.905 178.467 177.584 -0.037 0.000 1.233 318 A CA 0.103 52.132 52.037 -0.014 0.000 0.907 318 A CB -0.139 18.814 19.000 -0.078 0.000 0.967 318 A HN 0.399 nan 8.150 nan 0.000 0.512 319 R N -1.025 119.475 120.500 -0.001 0.000 2.562 319 R HA 0.453 4.805 4.340 0.019 0.000 0.298 319 R C 0.024 176.399 176.300 0.126 0.000 0.961 319 R CA -0.631 55.477 56.100 0.013 0.000 0.881 319 R CB 0.808 31.113 30.300 0.008 0.000 1.159 319 R HN 0.460 nan 8.270 nan 0.000 0.450 320 H N 1.097 120.269 119.070 0.170 0.000 2.319 320 H HA -0.182 4.385 4.556 0.019 0.000 0.299 320 H C 1.634 177.066 175.328 0.174 0.000 1.092 320 H CA 2.009 58.181 56.048 0.206 0.000 1.302 320 H CB 0.363 30.189 29.762 0.107 0.000 1.373 320 H HN 0.558 nan 8.280 nan 0.000 0.497 321 Q N 0.052 119.985 119.800 0.221 0.000 2.096 321 Q HA -0.194 4.157 4.340 0.019 0.000 0.208 321 Q C 2.475 178.514 176.000 0.065 0.000 0.993 321 Q CA 2.010 57.883 55.803 0.117 0.000 0.862 321 Q CB -0.148 28.630 28.738 0.065 0.000 0.915 321 Q HN 0.327 nan 8.270 nan 0.000 0.416 322 V N -0.222 119.695 119.914 0.004 0.000 2.332 322 V HA -0.284 3.847 4.120 0.019 0.000 0.248 322 V C 1.774 177.768 176.094 -0.168 0.000 1.055 322 V CA 1.922 64.141 62.300 -0.136 0.000 1.038 322 V CB -0.825 30.846 31.823 -0.253 0.000 0.651 322 V HN 0.349 nan 8.190 nan 0.000 0.450 323 Y N 0.809 121.114 120.300 0.009 0.000 2.200 323 Y HA -0.163 4.398 4.550 0.018 0.000 0.290 323 Y C 2.619 178.562 175.900 0.071 0.000 1.137 323 Y CA 1.687 59.823 58.100 0.060 0.000 1.163 323 Y CB -0.392 38.155 38.460 0.145 0.000 0.988 323 Y HN 0.312 nan 8.280 nan 0.000 0.518 324 E N -0.448 119.889 120.200 0.228 0.000 2.150 324 E HA -0.171 4.190 4.350 0.019 0.000 0.193 324 E C 2.302 178.954 176.600 0.087 0.000 0.985 324 E CA 0.836 57.327 56.400 0.151 0.000 0.814 324 E CB -0.200 29.575 29.700 0.125 0.000 0.752 324 E HN 0.472 nan 8.360 nan 0.000 0.466 325 A N 0.975 123.821 122.820 0.043 0.000 1.874 325 A HA -0.062 4.269 4.320 0.019 0.000 0.214 325 A C 2.148 179.732 177.584 -0.001 0.000 1.189 325 A CA 0.670 52.710 52.037 0.006 0.000 0.615 325 A CB -0.459 18.526 19.000 -0.024 0.000 0.830 325 A HN 0.096 nan 8.150 nan 0.000 0.443 326 L N -0.177 121.021 121.223 -0.042 0.000 2.093 326 L HA -0.191 4.160 4.340 0.019 0.000 0.208 326 L C 2.827 179.785 176.870 0.147 0.000 1.085 326 L CA 1.699 56.529 54.840 -0.017 0.000 0.755 326 L CB -0.625 41.202 42.059 -0.387 0.000 0.904 326 L HN 0.680 nan 8.230 nan 0.000 0.435 327 M N -1.414 118.295 119.600 0.183 0.000 2.539 327 M HA -0.186 4.305 4.480 0.019 0.000 0.261 327 M C 1.802 178.186 176.300 0.140 0.000 1.069 327 M CA 1.500 56.948 55.300 0.246 0.000 1.081 327 M CB -0.470 32.289 32.600 0.265 0.000 1.412 327 M HN 0.220 nan 8.290 nan 0.000 0.482 328 Q N 1.301 121.141 119.800 0.066 0.000 2.020 328 Q HA -0.123 4.228 4.340 0.019 0.000 0.198 328 Q C 1.368 177.338 176.000 -0.049 0.000 0.974 328 Q CA 1.720 57.530 55.803 0.013 0.000 0.829 328 Q CB -0.081 28.651 28.738 -0.010 0.000 0.894 328 Q HN 0.638 nan 8.270 nan 0.000 0.433 329 D N -0.785 119.520 120.400 -0.158 0.000 2.213 329 D HA -0.043 4.609 4.640 0.019 0.000 0.205 329 D C -0.165 175.782 176.300 -0.588 0.000 0.961 329 D CA 0.950 54.687 54.000 -0.440 0.000 0.853 329 D CB 0.244 40.620 40.800 -0.707 0.000 0.967 329 D HN 0.194 nan 8.370 nan 0.000 0.496 330 Y N -0.444 119.958 120.300 0.170 0.000 2.686 330 Y HA 0.311 4.872 4.550 0.019 0.000 0.331 330 Y C -1.783 174.302 175.900 0.309 0.000 0.996 330 Y CA -2.507 55.756 58.100 0.271 0.000 1.293 330 Y CB 1.679 40.359 38.460 0.367 0.000 1.092 330 Y HN -0.162 nan 8.280 nan 0.000 0.524 331 P HA -0.215 nan 4.420 nan 0.000 0.219 331 P C 1.457 178.941 177.300 0.306 0.000 1.144 331 P CA 1.644 64.897 63.100 0.257 0.000 0.806 331 P CB 0.314 32.118 31.700 0.174 0.000 0.771 332 I N -2.498 118.297 120.570 0.376 0.000 2.208 332 I HA -0.284 3.898 4.170 0.019 0.000 0.245 332 I C 1.934 178.257 176.117 0.342 0.000 1.097 332 I CA 1.603 63.112 61.300 0.348 0.000 1.363 332 I CB -0.715 37.460 38.000 0.292 0.000 1.051 332 I HN -0.030 nan 8.210 nan 0.000 0.413 333 Y N 0.279 120.832 120.300 0.422 0.000 2.483 333 Y HA -0.229 4.333 4.550 0.019 0.000 0.291 333 Y C 2.890 179.006 175.900 0.359 0.000 1.143 333 Y CA 1.484 59.828 58.100 0.406 0.000 1.289 333 Y CB -0.374 38.303 38.460 0.362 0.000 0.983 333 Y HN 0.138 nan 8.280 nan 0.000 0.556 334 S N -0.393 115.549 115.700 0.404 0.000 2.371 334 S HA -0.141 4.340 4.470 0.019 0.000 0.224 334 S C 1.998 176.732 174.600 0.224 0.000 1.029 334 S CA 1.165 59.531 58.200 0.276 0.000 0.978 334 S CB -0.045 63.279 63.200 0.205 0.000 0.833 334 S HN 0.396 nan 8.310 nan 0.000 0.466 335 E N 1.021 121.366 120.200 0.242 0.000 2.152 335 E HA 0.018 4.379 4.350 0.019 0.000 0.192 335 E C 2.106 178.877 176.600 0.286 0.000 0.983 335 E CA 0.628 57.157 56.400 0.215 0.000 0.818 335 E CB -0.317 29.488 29.700 0.175 0.000 0.758 335 E HN 0.533 nan 8.360 nan 0.000 0.467 336 L N 0.444 121.867 121.223 0.333 0.000 2.141 336 L HA -0.091 4.260 4.340 0.019 0.000 0.209 336 L C 2.519 179.486 176.870 0.162 0.000 1.094 336 L CA 0.889 55.902 54.840 0.288 0.000 0.763 336 L CB -0.472 41.755 42.059 0.280 0.000 0.908 336 L HN 0.041 nan 8.230 nan 0.000 0.437 337 A N -0.445 122.430 122.820 0.091 0.000 1.930 337 A HA -0.231 4.100 4.320 0.019 0.000 0.217 337 A C 2.242 179.760 177.584 -0.110 0.000 1.175 337 A CA 1.377 53.274 52.037 -0.232 0.000 0.627 337 A CB -0.382 18.582 19.000 -0.059 0.000 0.815 337 A HN 0.436 nan 8.150 nan 0.000 0.443 338 Q N -0.577 119.233 119.800 0.017 0.000 2.084 338 Q HA -0.108 4.243 4.340 0.019 0.000 0.202 338 Q C 2.043 178.060 176.000 0.029 0.000 0.978 338 Q CA 1.470 57.288 55.803 0.024 0.000 0.844 338 Q CB -0.288 28.479 28.738 0.047 0.000 0.898 338 Q HN 0.747 nan 8.270 nan 0.000 0.426 339 I N -0.404 120.214 120.570 0.079 0.000 2.179 339 I HA -0.245 3.936 4.170 0.019 0.000 0.242 339 I C 2.270 178.459 176.117 0.119 0.000 1.088 339 I CA 0.892 62.269 61.300 0.128 0.000 1.357 339 I CB -0.236 37.887 38.000 0.205 0.000 1.051 339 I HN 0.085 nan 8.210 nan 0.000 0.409 340 V N 0.892 120.839 119.914 0.055 0.000 3.041 340 V HA -0.155 3.976 4.120 0.019 0.000 0.260 340 V C 1.224 177.243 176.094 -0.125 0.000 1.105 340 V CA 1.712 63.981 62.300 -0.052 0.000 1.125 340 V CB -0.753 31.051 31.823 -0.032 0.000 0.730 340 V HN 0.428 nan 8.190 nan 0.000 0.479 341 N N -0.325 118.317 118.700 -0.097 0.000 2.362 341 N HA 0.095 4.846 4.740 0.019 0.000 0.204 341 N C 0.112 175.588 175.510 -0.057 0.000 1.166 341 N CA -0.059 52.961 53.050 -0.051 0.000 0.831 341 N CB 0.185 38.666 38.487 -0.010 0.000 1.008 341 N HN 0.453 nan 8.380 nan 0.000 0.472 342 K N 0.992 121.324 120.400 -0.114 0.000 2.185 342 K HA 0.119 4.450 4.320 0.019 0.000 0.271 342 K C -1.429 175.072 176.600 -0.165 0.000 1.013 342 K CA -1.576 54.645 56.287 -0.111 0.000 0.943 342 K CB 0.929 33.371 32.500 -0.096 0.000 0.998 342 K HN -0.036 nan 8.250 nan 0.000 0.468 343 P HA -0.056 nan 4.420 nan 0.000 0.225 343 P C 0.405 177.607 177.300 -0.164 0.000 1.156 343 P CA 0.994 64.028 63.100 -0.110 0.000 0.787 343 P CB 0.388 32.052 31.700 -0.061 0.000 0.802 344 S N -0.535 115.060 115.700 -0.175 0.000 2.562 344 S HA 0.016 4.497 4.470 0.019 0.000 0.221 344 S C 0.789 175.221 174.600 -0.279 0.000 0.975 344 S CA -0.096 57.995 58.200 -0.182 0.000 0.918 344 S CB -0.902 62.229 63.200 -0.114 0.000 0.772 344 S HN 0.369 nan 8.310 nan 0.000 0.531 345 N N 2.169 120.581 118.700 -0.479 0.000 2.458 345 N HA 0.142 4.894 4.740 0.019 0.000 0.258 345 N C -0.150 174.921 175.510 -0.731 0.000 1.219 345 N CA 0.230 52.805 53.050 -0.791 0.000 0.902 345 N CB 0.395 37.788 38.487 -1.825 0.000 1.076 345 N HN 0.016 nan 8.380 nan 0.000 0.455 346 R N 1.158 121.456 120.500 -0.336 0.000 2.725 346 R HA 0.416 4.767 4.340 0.019 0.000 0.277 346 R C -1.173 175.281 176.300 0.258 0.000 0.987 346 R CA -0.843 55.178 56.100 -0.133 0.000 0.901 346 R CB 1.372 31.277 30.300 -0.659 0.000 1.207 346 R HN 0.225 nan 8.270 nan 0.000 0.463 347 V N 2.895 123.021 119.914 0.353 0.000 2.583 347 V HA 0.205 4.336 4.120 0.019 0.000 0.287 347 V C 0.145 176.489 176.094 0.417 0.000 1.051 347 V CA -0.467 62.063 62.300 0.383 0.000 1.010 347 V CB 0.662 32.629 31.823 0.240 0.000 0.988 347 V HN 0.501 nan 8.190 nan 0.000 0.478 348 F N 6.841 126.867 119.950 0.127 0.000 2.466 348 F HA 0.396 4.935 4.527 0.019 0.000 0.363 348 F C 0.504 176.294 175.800 -0.017 0.000 1.109 348 F CA -0.303 57.700 58.000 0.003 0.000 1.161 348 F CB -0.216 38.608 39.000 -0.293 0.000 1.117 348 F HN 0.386 nan 8.300 nan 0.000 0.539 349 R N 6.807 127.190 120.500 -0.196 0.000 2.740 349 R HA 0.641 4.992 4.340 0.019 0.000 0.282 349 R C -1.219 174.820 176.300 -0.435 0.000 0.969 349 R CA -0.976 54.937 56.100 -0.313 0.000 0.918 349 R CB 2.465 32.715 30.300 -0.084 0.000 1.175 349 R HN 0.637 nan 8.270 nan 0.000 0.464 350 L N 0.236 121.185 121.223 -0.457 0.000 2.333 350 L HA 0.545 4.896 4.340 0.019 0.000 0.263 350 L C 0.923 177.643 176.870 -0.250 0.000 1.014 350 L CA -1.128 53.465 54.840 -0.411 0.000 0.820 350 L CB 2.125 43.821 42.059 -0.606 0.000 1.352 350 L HN 0.682 nan 8.230 nan 0.000 0.421 351 G N 0.503 109.187 108.800 -0.194 0.000 2.684 351 G HA2 0.229 4.200 3.960 0.019 0.000 0.255 351 G HA3 0.229 4.200 3.960 0.019 0.000 0.255 351 G C -2.007 172.848 174.900 -0.075 0.000 1.219 351 G CA -0.758 44.275 45.100 -0.111 0.000 0.901 351 G HN 0.452 nan 8.290 nan 0.000 0.548 352 P HA -0.046 nan 4.420 nan 0.000 0.218 352 P C 1.016 178.317 177.300 0.002 0.000 1.148 352 P CA 1.127 64.273 63.100 0.076 0.000 0.822 352 P CB 0.226 31.978 31.700 0.087 0.000 0.784 353 E N -0.803 119.384 120.200 -0.021 0.000 2.320 353 E HA 0.019 4.380 4.350 0.019 0.000 0.189 353 E C 1.442 178.045 176.600 0.005 0.000 1.100 353 E CA -0.251 56.139 56.400 -0.017 0.000 1.009 353 E CB -0.484 29.233 29.700 0.029 0.000 1.145 353 E HN 0.006 nan 8.360 nan 0.000 0.454 354 V N 0.895 120.783 119.914 -0.043 0.000 2.392 354 V HA -0.316 3.815 4.120 0.019 0.000 0.249 354 V C 2.012 178.171 176.094 0.109 0.000 1.059 354 V CA 1.892 64.178 62.300 -0.024 0.000 1.051 354 V CB -0.128 31.616 31.823 -0.133 0.000 0.658 354 V HN 0.327 nan 8.190 nan 0.000 0.455 355 R N 0.049 120.591 120.500 0.070 0.000 2.066 355 R HA -0.107 4.244 4.340 0.019 0.000 0.232 355 R C 2.441 178.798 176.300 0.095 0.000 1.131 355 R CA 1.928 58.087 56.100 0.099 0.000 0.955 355 R CB -0.879 29.435 30.300 0.023 0.000 0.851 355 R HN 0.753 nan 8.270 nan 0.000 0.432 356 T N -2.158 112.440 114.554 0.073 0.000 2.904 356 T HA -0.167 4.194 4.350 0.019 0.000 0.267 356 T C 1.662 176.421 174.700 0.099 0.000 1.059 356 T CA 0.528 62.668 62.100 0.065 0.000 1.137 356 T CB -0.273 68.623 68.868 0.047 0.000 0.879 356 T HN 0.484 nan 8.240 nan 0.000 0.467 357 W N 0.774 122.052 121.300 -0.036 0.000 2.381 357 W HA 0.117 4.788 4.660 0.019 0.000 0.301 357 W C 1.760 178.255 176.519 -0.039 0.000 1.205 357 W CA 0.207 57.526 57.345 -0.043 0.000 1.285 357 W CB -0.323 29.101 29.460 -0.060 0.000 1.133 357 W HN 0.154 nan 8.180 nan 0.000 0.521 358 L N 1.571 123.004 121.223 0.349 0.000 1.994 358 L HA -0.220 4.131 4.340 0.019 0.000 0.208 358 L C 2.603 179.482 176.870 0.016 0.000 1.071 358 L CA 2.340 57.321 54.840 0.233 0.000 0.745 358 L CB -1.611 40.599 42.059 0.251 0.000 0.892 358 L HN 0.033 nan 8.230 nan 0.000 0.431 359 K N -0.636 119.776 120.400 0.021 0.000 2.074 359 K HA -0.234 4.097 4.320 0.019 0.000 0.209 359 K C 1.532 178.070 176.600 -0.104 0.000 1.048 359 K CA 2.027 58.299 56.287 -0.024 0.000 0.926 359 K CB -0.078 32.420 32.500 -0.003 0.000 0.713 359 K HN 0.324 nan 8.250 nan 0.000 0.444 360 D N 0.016 120.307 120.400 -0.182 0.000 2.162 360 D HA -0.033 4.618 4.640 0.019 0.000 0.203 360 D C 1.780 177.858 176.300 -0.371 0.000 0.967 360 D CA 1.129 54.973 54.000 -0.260 0.000 0.840 360 D CB -0.158 40.464 40.800 -0.298 0.000 0.972 360 D HN 0.359 nan 8.370 nan 0.000 0.482 361 A N 1.229 123.722 122.820 -0.546 0.000 1.933 361 A HA -0.195 4.136 4.320 0.019 0.000 0.218 361 A C 1.981 179.378 177.584 -0.310 0.000 1.175 361 A CA 1.256 52.925 52.037 -0.614 0.000 0.628 361 A CB -0.362 18.110 19.000 -0.880 0.000 0.814 361 A HN 0.130 nan 8.150 nan 0.000 0.444 362 K N -0.468 119.817 120.400 -0.193 0.000 2.209 362 K HA -0.160 4.172 4.320 0.019 0.000 0.204 362 K C 1.982 178.516 176.600 -0.109 0.000 1.048 362 K CA 1.540 57.761 56.287 -0.109 0.000 0.940 362 K CB -0.144 32.320 32.500 -0.060 0.000 0.729 362 K HN 0.657 nan 8.250 nan 0.000 0.451 363 Q N -0.159 119.562 119.800 -0.133 0.000 2.389 363 Q HA -0.010 4.341 4.340 0.019 0.000 0.204 363 Q C 1.847 177.776 176.000 -0.119 0.000 0.944 363 Q CA 0.543 56.280 55.803 -0.110 0.000 0.908 363 Q CB 0.490 29.164 28.738 -0.106 0.000 1.002 363 Q HN 0.091 nan 8.270 nan 0.000 0.493 364 V N -0.810 119.007 119.914 -0.162 0.000 3.455 364 V HA 0.000 4.132 4.120 0.019 0.000 0.250 364 V C 1.387 177.392 176.094 -0.148 0.000 1.230 364 V CA 0.287 62.493 62.300 -0.157 0.000 1.105 364 V CB 0.361 32.066 31.823 -0.197 0.000 0.850 364 V HN 0.193 nan 8.190 nan 0.000 0.461 365 L N 1.179 122.301 121.223 -0.168 0.000 2.027 365 L HA 0.056 4.407 4.340 0.019 0.000 0.206 365 L C -0.230 176.599 176.870 -0.069 0.000 1.074 365 L CA 2.577 57.336 54.840 -0.134 0.000 0.745 365 L CB -1.763 40.214 42.059 -0.137 0.000 0.898 365 L HN 0.282 nan 8.230 nan 0.000 0.433 366 P HA -0.146 nan 4.420 nan 0.000 0.216 366 P C 1.312 178.595 177.300 -0.028 0.000 1.150 366 P CA 1.074 64.156 63.100 -0.031 0.000 0.837 366 P CB 0.176 31.857 31.700 -0.031 0.000 0.786 367 E N -0.358 119.818 120.200 -0.041 0.000 2.047 367 E HA -0.113 4.248 4.350 0.019 0.000 0.191 367 E C 2.148 178.731 176.600 -0.027 0.000 0.987 367 E CA 1.461 57.841 56.400 -0.034 0.000 0.799 367 E CB -1.114 28.559 29.700 -0.044 0.000 0.752 367 E HN 0.089 nan 8.360 nan 0.000 0.449 368 A N 0.102 122.900 122.820 -0.037 0.000 2.019 368 A HA -0.129 4.202 4.320 0.019 0.000 0.219 368 A C 2.015 179.598 177.584 -0.002 0.000 1.164 368 A CA 1.118 53.142 52.037 -0.022 0.000 0.644 368 A CB -0.379 18.599 19.000 -0.037 0.000 0.805 368 A HN 0.195 nan 8.150 nan 0.000 0.449 369 L N -2.518 118.704 121.223 -0.002 0.000 2.316 369 L HA 0.407 4.758 4.340 0.019 0.000 0.207 369 L C 1.254 178.127 176.870 0.006 0.000 1.070 369 L CA 0.547 55.392 54.840 0.009 0.000 0.820 369 L CB -0.171 41.897 42.059 0.014 0.000 0.992 369 L HN 0.577 nan 8.230 nan 0.000 0.466 370 G N 0.000 108.800 108.800 0.001 0.000 5.446 370 G HA2 0.000 3.971 3.960 0.019 0.000 0.244 370 G HA3 0.000 3.971 3.960 0.019 0.000 0.244 370 G CA 0.000 45.102 45.100 0.003 0.000 0.502 370 G HN 0.000 nan 8.290 nan 0.000 0.925