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 3e3p_1_B DATA FIRST_RESID 7 DATA SEQUENCE AAADERSRKE MDRFQVXXXX XXXXXXTVQL GKEKSTGMSV AIKKVIQDPR DATA SEQUENCE FRNRELQIMQ DLAVLHHPNI VQLQSYFYTL GERDRRDIYL NVVMEYVPDT DATA SEQUENCE LHRCCRNYYR RQVAPPPILI KVFLFQLIRS IGCLHLPSVN VCHRDIKPHN DATA SEQUENCE VLVNEADGTL KLCDFGSAKK LSPSEPNVAY ICSRYYRAPE LIFGNQHYTT DATA SEQUENCE AVDIWSVGCI FAEMMLGEPI FRGDNSAGQL HEIVRVLGCP SREVLRKLNP DATA SEQUENCE SHTDVDLYNS KGIPWSNVFS DHSLKDAKEA YDLLSALLQY LPEERMKPYE DATA SEQUENCE ALCHPYFDEL HDPATKLPNN KDLPEDLFRF LPNEIEVMSE AQKAKLV 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 7 A HA 0.000 nan 4.320 nan 0.000 0.244 7 A C 0.000 177.632 177.584 0.079 0.000 1.274 7 A CA 0.000 52.067 52.037 0.050 0.000 0.836 7 A CB 0.000 19.036 19.000 0.061 0.000 0.831 8 A N 0.159 123.012 122.820 0.055 0.000 2.492 8 A HA 0.570 4.890 4.320 -0.000 0.000 0.236 8 A C 1.417 179.069 177.584 0.113 0.000 1.078 8 A CA 0.626 52.713 52.037 0.083 0.000 0.773 8 A CB 0.272 19.287 19.000 0.025 0.000 1.023 8 A HN 1.991 nan 8.150 nan 0.000 0.504 9 A N 0.424 123.342 122.820 0.163 0.000 2.169 9 A HA 0.437 4.757 4.320 -0.000 0.000 0.210 9 A C 0.425 178.067 177.584 0.097 0.000 1.168 9 A CA 1.293 53.413 52.037 0.139 0.000 0.813 9 A CB -0.258 18.855 19.000 0.188 0.000 0.861 9 A HN 1.021 nan 8.150 nan 0.000 0.481 10 D N -3.477 116.985 120.400 0.103 0.000 2.768 10 D HA 0.233 4.873 4.640 -0.000 0.000 0.327 10 D C 0.162 176.491 176.300 0.049 0.000 1.302 10 D CA -0.443 53.597 54.000 0.066 0.000 0.897 10 D CB -0.097 40.743 40.800 0.066 0.000 1.420 10 D HN -0.109 nan 8.370 nan 0.000 0.494 11 E N -0.806 119.412 120.200 0.030 0.000 2.107 11 E HA -0.061 4.289 4.350 -0.000 0.000 0.191 11 E C 1.809 178.413 176.600 0.006 0.000 0.982 11 E CA 0.388 56.794 56.400 0.010 0.000 0.809 11 E CB 0.107 29.810 29.700 0.004 0.000 0.756 11 E HN 0.320 nan 8.360 nan 0.000 0.459 12 R N 0.627 121.140 120.500 0.023 0.000 2.083 12 R HA -0.142 4.197 4.340 -0.000 0.000 0.237 12 R C 2.312 178.623 176.300 0.017 0.000 1.137 12 R CA 1.737 57.846 56.100 0.014 0.000 0.951 12 R CB -0.119 30.198 30.300 0.027 0.000 0.851 12 R HN 0.019 nan 8.270 nan 0.000 0.434 13 S N 0.132 115.877 115.700 0.075 0.000 2.399 13 S HA -0.131 4.339 4.470 -0.000 0.000 0.231 13 S C 1.783 176.336 174.600 -0.079 0.000 1.022 13 S CA 1.095 59.352 58.200 0.095 0.000 0.983 13 S CB -0.230 63.112 63.200 0.237 0.000 0.803 13 S HN 0.368 nan 8.310 nan 0.000 0.480 14 R N 1.500 121.965 120.500 -0.057 0.000 2.062 14 R HA -0.025 4.314 4.340 -0.000 0.000 0.229 14 R C 2.382 178.605 176.300 -0.128 0.000 1.128 14 R CA 1.381 57.421 56.100 -0.100 0.000 0.960 14 R CB -0.215 30.054 30.300 -0.052 0.000 0.855 14 R HN 0.276 nan 8.270 nan 0.000 0.432 15 K N 0.344 120.688 120.400 -0.093 0.000 2.063 15 K HA -0.165 4.155 4.320 -0.000 0.000 0.208 15 K C 1.682 178.201 176.600 -0.135 0.000 1.048 15 K CA 1.607 57.834 56.287 -0.099 0.000 0.928 15 K CB 0.066 32.526 32.500 -0.068 0.000 0.713 15 K HN 0.162 nan 8.250 nan 0.000 0.442 16 E N 0.524 120.653 120.200 -0.118 0.000 2.072 16 E HA -0.149 4.200 4.350 -0.000 0.000 0.190 16 E C 2.067 178.578 176.600 -0.148 0.000 0.982 16 E CA 1.142 57.499 56.400 -0.072 0.000 0.803 16 E CB -0.194 29.558 29.700 0.086 0.000 0.755 16 E HN 0.436 nan 8.360 nan 0.000 0.453 17 M N 0.886 120.242 119.600 -0.407 0.000 2.202 17 M HA -0.163 4.316 4.480 -0.000 0.000 0.262 17 M C 0.900 177.069 176.300 -0.218 0.000 1.063 17 M CA 1.181 56.164 55.300 -0.528 0.000 1.097 17 M CB -0.043 32.159 32.600 -0.664 0.000 1.382 17 M HN -0.133 nan 8.290 nan 0.000 0.413 18 D N -0.640 119.632 120.400 -0.214 0.000 2.328 18 D HA 0.030 4.670 4.640 -0.000 0.000 0.226 18 D C 1.630 177.782 176.300 -0.246 0.000 1.066 18 D CA 0.373 54.267 54.000 -0.176 0.000 0.861 18 D CB -0.030 40.687 40.800 -0.139 0.000 0.912 18 D HN 0.345 nan 8.370 nan 0.000 0.521 19 R N -0.419 119.818 120.500 -0.438 0.000 2.153 19 R HA 0.062 4.402 4.340 -0.000 0.000 0.218 19 R C 0.144 175.985 176.300 -0.765 0.000 1.072 19 R CA 0.651 56.302 56.100 -0.749 0.000 0.990 19 R CB 0.231 29.747 30.300 -1.307 0.000 0.889 19 R HN 0.059 nan 8.270 nan 0.000 0.452 20 F N -0.692 119.237 119.950 -0.035 0.000 2.598 20 F HA 0.448 4.975 4.527 -0.000 0.000 0.327 20 F C -0.131 175.656 175.800 -0.023 0.000 1.057 20 F CA -1.101 56.892 58.000 -0.010 0.000 0.957 20 F CB 1.474 40.487 39.000 0.023 0.000 1.278 20 F HN -0.294 nan 8.300 nan 0.000 0.484 21 Q N 0.897 120.809 119.800 0.186 0.000 2.315 21 Q HA 0.690 5.029 4.340 -0.000 0.000 0.273 21 Q C -1.653 174.395 176.000 0.079 0.000 1.053 21 Q CA -0.612 55.246 55.803 0.092 0.000 0.817 21 Q CB 2.710 31.478 28.738 0.050 0.000 1.326 21 Q HN 0.566 nan 8.270 nan 0.000 0.423 34 V N 0.263 120.126 119.914 -0.086 0.000 3.267 34 V HA 0.759 4.878 4.120 -0.000 0.000 0.317 34 V C -0.160 175.865 176.094 -0.116 0.000 1.131 34 V CA -0.767 61.469 62.300 -0.107 0.000 1.031 34 V CB 2.035 33.783 31.823 -0.126 0.000 1.159 34 V HN 0.641 nan 8.190 nan 0.000 0.454 35 Q N 1.058 120.779 119.800 -0.133 0.000 2.310 35 Q HA 0.591 4.931 4.340 -0.000 0.000 0.270 35 Q C -1.726 174.172 176.000 -0.170 0.000 1.025 35 Q CA -0.395 55.338 55.803 -0.117 0.000 0.772 35 Q CB 1.745 30.441 28.738 -0.069 0.000 1.253 35 Q HN 0.560 nan 8.270 nan 0.000 0.450 36 L N 2.407 123.523 121.223 -0.180 0.000 2.295 36 L HA 0.870 5.210 4.340 -0.000 0.000 0.285 36 L C 0.447 177.258 176.870 -0.098 0.000 1.035 36 L CA -0.554 54.142 54.840 -0.240 0.000 0.806 36 L CB 1.455 43.346 42.059 -0.280 0.000 1.214 36 L HN 0.748 nan 8.230 nan 0.000 0.426 37 G N 2.421 111.186 108.800 -0.058 0.000 2.634 37 G HA2 0.566 4.526 3.960 -0.000 0.000 0.309 37 G HA3 0.566 4.526 3.960 -0.000 0.000 0.309 37 G C -1.798 173.148 174.900 0.078 0.000 1.299 37 G CA -0.596 44.519 45.100 0.025 0.000 0.798 37 G HN 0.416 nan 8.290 nan 0.000 0.490 38 K N -0.165 120.308 120.400 0.122 0.000 2.435 38 K HA 0.418 4.738 4.320 -0.000 0.000 0.251 38 K C -0.941 175.805 176.600 0.243 0.000 0.954 38 K CA -0.720 55.660 56.287 0.155 0.000 0.820 38 K CB 2.922 35.488 32.500 0.110 0.000 1.292 38 K HN 0.466 nan 8.250 nan 0.000 0.436 39 E N 2.771 123.134 120.200 0.271 0.000 1.996 39 E HA 0.014 4.364 4.350 -0.000 0.000 0.280 39 E C -0.119 176.528 176.600 0.078 0.000 1.092 39 E CA 0.057 56.617 56.400 0.266 0.000 0.862 39 E CB 0.419 30.297 29.700 0.297 0.000 1.066 39 E HN 0.434 nan 8.360 nan 0.000 0.396 40 K N 1.626 122.033 120.400 0.012 0.000 2.071 40 K HA -0.291 4.028 4.320 -0.000 0.000 0.217 40 K C 2.026 178.612 176.600 -0.023 0.000 1.054 40 K CA 1.964 58.241 56.287 -0.017 0.000 0.937 40 K CB -0.282 32.182 32.500 -0.059 0.000 0.719 40 K HN 0.377 nan 8.250 nan 0.000 0.454 41 S N -0.109 115.558 115.700 -0.054 0.000 2.369 41 S HA -0.186 4.283 4.470 -0.000 0.000 0.225 41 S C 1.718 176.315 174.600 -0.005 0.000 1.043 41 S CA 2.187 60.363 58.200 -0.041 0.000 1.074 41 S CB -0.278 62.885 63.200 -0.063 0.000 0.962 41 S HN 0.403 nan 8.310 nan 0.000 0.433 42 T N -0.584 113.982 114.554 0.019 0.000 3.054 42 T HA 0.460 4.810 4.350 -0.000 0.000 0.255 42 T C 1.264 175.990 174.700 0.044 0.000 1.035 42 T CA 0.533 62.653 62.100 0.034 0.000 0.941 42 T CB 0.379 69.276 68.868 0.048 0.000 1.026 42 T HN 0.757 nan 8.240 nan 0.000 0.533 43 G N 2.386 111.215 108.800 0.050 0.000 2.220 43 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.269 43 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.269 43 G C 0.297 175.243 174.900 0.076 0.000 0.977 43 G CA 0.515 45.649 45.100 0.056 0.000 0.634 43 G HN 0.614 nan 8.290 nan 0.000 0.539 44 M N 2.258 121.911 119.600 0.090 0.000 2.284 44 M HA 0.455 4.935 4.480 -0.000 0.000 0.351 44 M C 0.696 177.073 176.300 0.128 0.000 1.443 44 M CA 0.268 55.629 55.300 0.102 0.000 1.031 44 M CB 0.349 33.015 32.600 0.110 0.000 1.893 44 M HN 0.147 nan 8.290 nan 0.000 0.456 45 S N 3.997 119.773 115.700 0.126 0.000 2.560 45 S HA 0.430 4.900 4.470 -0.000 0.000 0.284 45 S C -0.522 174.191 174.600 0.188 0.000 1.327 45 S CA -0.472 57.834 58.200 0.176 0.000 1.055 45 S CB 0.446 63.780 63.200 0.222 0.000 0.868 45 S HN 0.658 nan 8.310 nan 0.000 0.506 46 V N -0.275 119.731 119.914 0.153 0.000 3.114 46 V HA 1.013 5.133 4.120 -0.000 0.000 0.308 46 V C -0.612 175.436 176.094 -0.077 0.000 1.168 46 V CA -1.236 61.092 62.300 0.047 0.000 1.015 46 V CB 1.596 33.361 31.823 -0.097 0.000 1.050 46 V HN 0.920 nan 8.190 nan 0.000 0.433 47 A N 2.894 125.641 122.820 -0.122 0.000 2.355 47 A HA 0.929 5.248 4.320 -0.000 0.000 0.317 47 A C -0.764 176.705 177.584 -0.191 0.000 1.094 47 A CA -0.701 51.194 52.037 -0.236 0.000 0.764 47 A CB 1.117 19.993 19.000 -0.208 0.000 1.230 47 A HN 0.964 nan 8.150 nan 0.000 0.448 48 I N 2.474 122.932 120.570 -0.187 0.000 2.390 48 I HA 0.302 4.472 4.170 -0.000 0.000 0.283 48 I C 0.095 176.122 176.117 -0.150 0.000 1.016 48 I CA -0.367 60.831 61.300 -0.169 0.000 1.151 48 I CB 1.492 39.430 38.000 -0.105 0.000 1.293 48 I HN 0.618 nan 8.210 nan 0.000 0.458 49 K N 7.663 127.972 120.400 -0.153 0.000 2.156 49 K HA 0.407 4.727 4.320 -0.000 0.000 0.271 49 K C -0.608 175.910 176.600 -0.137 0.000 0.995 49 K CA -0.628 55.587 56.287 -0.120 0.000 0.890 49 K CB 1.346 33.793 32.500 -0.088 0.000 1.073 49 K HN 0.607 nan 8.250 nan 0.000 0.454 50 K N 2.563 122.904 120.400 -0.098 0.000 2.270 50 K HA 0.454 4.774 4.320 -0.000 0.000 0.255 50 K C -1.650 174.974 176.600 0.041 0.000 0.936 50 K CA -0.843 55.406 56.287 -0.063 0.000 0.809 50 K CB 2.068 34.502 32.500 -0.110 0.000 1.131 50 K HN 0.309 nan 8.250 nan 0.000 0.427 51 V N 4.668 124.665 119.914 0.138 0.000 2.841 51 V HA 0.360 4.480 4.120 -0.000 0.000 0.310 51 V C -0.785 175.465 176.094 0.260 0.000 1.090 51 V CA -1.177 61.233 62.300 0.183 0.000 0.930 51 V CB 1.793 33.659 31.823 0.071 0.000 1.014 51 V HN 0.932 nan 8.190 nan 0.000 0.425 52 I N 5.246 125.928 120.570 0.188 0.000 2.775 52 I HA 0.122 4.292 4.170 -0.000 0.000 0.290 52 I C 0.429 176.502 176.117 -0.074 0.000 1.203 52 I CA 0.894 62.089 61.300 -0.175 0.000 1.433 52 I CB 0.553 38.463 38.000 -0.150 0.000 1.354 52 I HN 0.643 nan 8.210 nan 0.000 0.579 53 Q N 6.454 126.177 119.800 -0.128 0.000 2.256 53 Q HA 0.204 4.544 4.340 -0.000 0.000 0.254 53 Q C -0.802 175.171 176.000 -0.044 0.000 0.916 53 Q CA -0.234 55.560 55.803 -0.015 0.000 0.932 53 Q CB 1.333 30.083 28.738 0.020 0.000 1.207 53 Q HN 0.553 nan 8.270 nan 0.000 0.426 54 D N 3.722 124.141 120.400 0.031 0.000 2.278 54 D HA 0.227 4.866 4.640 -0.000 0.000 0.245 54 D C -1.710 174.538 176.300 -0.086 0.000 1.052 54 D CA -1.931 52.060 54.000 -0.015 0.000 0.834 54 D CB 1.903 42.768 40.800 0.108 0.000 1.194 54 D HN 0.151 nan 8.370 nan 0.000 0.481 55 P HA -0.078 nan 4.420 nan 0.000 0.220 55 P C 0.957 178.136 177.300 -0.203 0.000 1.148 55 P CA 0.741 63.755 63.100 -0.143 0.000 0.803 55 P CB 0.463 32.084 31.700 -0.131 0.000 0.782 56 R N -1.814 118.442 120.500 -0.407 0.000 2.193 56 R HA 0.085 4.425 4.340 -0.000 0.000 0.213 56 R C 0.326 176.388 176.300 -0.396 0.000 1.055 56 R CA 0.576 56.342 56.100 -0.556 0.000 0.995 56 R CB -0.187 29.483 30.300 -1.050 0.000 0.893 56 R HN 0.213 nan 8.270 nan 0.000 0.459 57 F N -0.036 119.904 119.950 -0.018 0.000 2.546 57 F HA 0.460 4.987 4.527 -0.000 0.000 0.320 57 F C 0.469 176.261 175.800 -0.013 0.000 1.076 57 F CA -1.426 56.565 58.000 -0.014 0.000 0.928 57 F CB 1.027 40.020 39.000 -0.012 0.000 1.189 57 F HN -0.370 nan 8.300 nan 0.000 0.465 58 R N 1.077 121.697 120.500 0.200 0.000 2.540 58 R HA 0.244 4.584 4.340 -0.000 0.000 0.287 58 R C -0.308 176.033 176.300 0.069 0.000 0.980 58 R CA -0.886 55.274 56.100 0.100 0.000 0.966 58 R CB 1.437 31.770 30.300 0.055 0.000 1.106 58 R HN 0.589 nan 8.270 nan 0.000 0.480 59 N N 2.287 121.013 118.700 0.044 0.000 2.442 59 N HA 0.014 4.754 4.740 -0.000 0.000 0.265 59 N C 0.666 176.163 175.510 -0.021 0.000 1.138 59 N CA 0.173 53.229 53.050 0.011 0.000 0.956 59 N CB 0.832 39.327 38.487 0.014 0.000 1.067 59 N HN 0.458 nan 8.380 nan 0.000 0.474 60 R N 2.543 123.024 120.500 -0.032 0.000 2.066 60 R HA -0.143 4.197 4.340 -0.000 0.000 0.232 60 R C 1.672 177.944 176.300 -0.047 0.000 1.131 60 R CA 1.247 57.323 56.100 -0.040 0.000 0.955 60 R CB -0.124 30.151 30.300 -0.043 0.000 0.851 60 R HN 0.713 nan 8.270 nan 0.000 0.432 61 E N 0.944 121.120 120.200 -0.040 0.000 2.070 61 E HA -0.260 4.090 4.350 -0.000 0.000 0.197 61 E C 1.940 178.492 176.600 -0.079 0.000 1.004 61 E CA 1.407 57.785 56.400 -0.038 0.000 0.805 61 E CB -0.058 29.631 29.700 -0.019 0.000 0.744 61 E HN 0.131 nan 8.360 nan 0.000 0.451 62 L N 1.150 122.315 121.223 -0.097 0.000 2.017 62 L HA -0.215 4.125 4.340 -0.000 0.000 0.208 62 L C 2.480 179.252 176.870 -0.164 0.000 1.073 62 L CA 2.168 56.915 54.840 -0.155 0.000 0.745 62 L CB -0.708 41.229 42.059 -0.204 0.000 0.894 62 L HN 0.171 nan 8.230 nan 0.000 0.432 63 Q N -0.200 119.524 119.800 -0.126 0.000 2.119 63 Q HA -0.152 4.187 4.340 -0.000 0.000 0.201 63 Q C 2.068 178.002 176.000 -0.111 0.000 0.972 63 Q CA 2.059 57.795 55.803 -0.111 0.000 0.847 63 Q CB -0.394 28.300 28.738 -0.074 0.000 0.903 63 Q HN 0.675 nan 8.270 nan 0.000 0.433 64 I N -0.451 120.050 120.570 -0.116 0.000 2.142 64 I HA -0.289 3.881 4.170 -0.000 0.000 0.240 64 I C 1.914 177.895 176.117 -0.226 0.000 1.078 64 I CA 1.041 62.250 61.300 -0.151 0.000 1.343 64 I CB -0.312 37.606 38.000 -0.138 0.000 1.046 64 I HN 0.300 nan 8.210 nan 0.000 0.405 65 M N -0.065 119.395 119.600 -0.233 0.000 2.149 65 M HA -0.232 4.248 4.480 -0.000 0.000 0.261 65 M C 2.226 178.429 176.300 -0.162 0.000 1.064 65 M CA 1.759 56.918 55.300 -0.234 0.000 1.102 65 M CB -1.317 31.180 32.600 -0.170 0.000 1.369 65 M HN 0.322 nan 8.290 nan 0.000 0.408 66 Q N -0.018 119.699 119.800 -0.139 0.000 2.119 66 Q HA -0.165 4.175 4.340 -0.000 0.000 0.201 66 Q C 1.684 177.637 176.000 -0.078 0.000 0.972 66 Q CA 1.212 56.955 55.803 -0.101 0.000 0.847 66 Q CB -0.061 28.609 28.738 -0.113 0.000 0.903 66 Q HN 0.478 nan 8.270 nan 0.000 0.433 67 D N 0.653 121.000 120.400 -0.088 0.000 2.097 67 D HA -0.124 4.516 4.640 -0.000 0.000 0.195 67 D C 1.925 178.187 176.300 -0.063 0.000 0.989 67 D CA 0.988 54.949 54.000 -0.064 0.000 0.827 67 D CB -0.115 40.646 40.800 -0.064 0.000 0.966 67 D HN 0.205 nan 8.370 nan 0.000 0.456 68 L N 0.673 121.830 121.223 -0.111 0.000 2.093 68 L HA -0.087 4.253 4.340 -0.000 0.000 0.208 68 L C 2.514 179.355 176.870 -0.047 0.000 1.085 68 L CA 0.894 55.673 54.840 -0.103 0.000 0.755 68 L CB -0.437 41.487 42.059 -0.224 0.000 0.904 68 L HN -0.039 nan 8.230 nan 0.000 0.435 69 A N -0.076 122.703 122.820 -0.068 0.000 1.978 69 A HA -0.153 4.167 4.320 -0.000 0.000 0.220 69 A C 2.320 179.892 177.584 -0.021 0.000 1.170 69 A CA 1.744 53.743 52.037 -0.062 0.000 0.636 69 A CB -0.770 18.186 19.000 -0.072 0.000 0.810 69 A HN 0.231 nan 8.150 nan 0.000 0.448 70 V N -0.028 119.885 119.914 -0.001 0.000 2.343 70 V HA -0.265 3.854 4.120 -0.000 0.000 0.247 70 V C 2.507 178.640 176.094 0.065 0.000 1.051 70 V CA 1.983 64.298 62.300 0.026 0.000 1.036 70 V CB -0.789 31.045 31.823 0.019 0.000 0.654 70 V HN 0.583 nan 8.190 nan 0.000 0.451 71 L N -1.391 119.877 121.223 0.076 0.000 2.068 71 L HA 0.015 4.355 4.340 -0.000 0.000 0.204 71 L C 1.363 178.344 176.870 0.184 0.000 1.076 71 L CA 1.312 56.220 54.840 0.114 0.000 0.753 71 L CB -0.605 41.521 42.059 0.111 0.000 0.910 71 L HN 0.468 nan 8.230 nan 0.000 0.439 72 H N 0.117 119.215 119.070 0.047 0.000 2.765 72 H HA -0.224 4.332 4.556 -0.000 0.000 0.332 72 H C 0.168 175.529 175.328 0.055 0.000 1.180 72 H CA -0.415 55.658 56.048 0.042 0.000 1.142 72 H CB -1.088 28.688 29.762 0.023 0.000 1.576 72 H HN 0.361 nan 8.280 nan 0.000 0.420 73 H N 3.371 122.501 119.070 0.100 0.000 2.683 73 H HA 0.046 4.602 4.556 -0.000 0.000 0.339 73 H C -1.546 173.770 175.328 -0.020 0.000 1.081 73 H CA -1.065 54.991 56.048 0.013 0.000 1.432 73 H CB 1.447 31.224 29.762 0.024 0.000 1.462 73 H HN 0.398 nan 8.280 nan 0.000 0.557 74 P HA -0.078 nan 4.420 nan 0.000 0.225 74 P C -0.087 177.196 177.300 -0.028 0.000 1.148 74 P CA 1.097 64.072 63.100 -0.209 0.000 0.779 74 P CB 0.361 31.869 31.700 -0.321 0.000 0.780 75 N N -0.779 118.035 118.700 0.190 0.000 2.234 75 N HA 0.236 4.976 4.740 -0.000 0.000 0.227 75 N C -0.005 175.613 175.510 0.180 0.000 1.151 75 N CA -0.114 53.048 53.050 0.185 0.000 0.865 75 N CB 0.288 38.874 38.487 0.165 0.000 1.066 75 N HN 0.152 nan 8.380 nan 0.000 0.515 76 I N 1.150 121.853 120.570 0.221 0.000 2.436 76 I HA 0.255 4.425 4.170 -0.000 0.000 0.289 76 I C 0.254 176.474 176.117 0.173 0.000 1.010 76 I CA -1.490 59.926 61.300 0.193 0.000 1.098 76 I CB 1.737 39.831 38.000 0.158 0.000 1.266 76 I HN -0.168 nan 8.210 nan 0.000 0.434 77 V N 2.735 122.755 119.914 0.178 0.000 2.928 77 V HA 0.065 4.185 4.120 -0.000 0.000 0.307 77 V C -0.107 176.045 176.094 0.096 0.000 1.105 77 V CA -0.198 62.185 62.300 0.138 0.000 1.223 77 V CB 0.520 32.434 31.823 0.151 0.000 0.930 77 V HN 0.886 nan 8.190 nan 0.000 0.499 78 Q N 3.019 122.858 119.800 0.065 0.000 2.307 78 Q HA 0.563 4.903 4.340 -0.000 0.000 0.262 78 Q C -0.835 175.152 176.000 -0.023 0.000 0.961 78 Q CA -0.780 55.018 55.803 -0.008 0.000 0.882 78 Q CB 1.540 30.238 28.738 -0.068 0.000 1.264 78 Q HN 0.972 nan 8.270 nan 0.000 0.446 79 L N 3.786 124.981 121.223 -0.046 0.000 2.499 79 L HA 0.053 4.393 4.340 -0.000 0.000 0.273 79 L C 0.344 177.211 176.870 -0.005 0.000 1.195 79 L CA 0.981 55.804 54.840 -0.029 0.000 0.882 79 L CB 0.686 42.723 42.059 -0.037 0.000 1.133 79 L HN 0.794 nan 8.230 nan 0.000 0.483 80 Q N 2.417 122.226 119.800 0.016 0.000 2.390 80 Q HA 0.282 4.622 4.340 -0.000 0.000 0.216 80 Q C 0.281 176.374 176.000 0.154 0.000 0.916 80 Q CA 0.738 56.586 55.803 0.076 0.000 0.911 80 Q CB 0.525 29.304 28.738 0.068 0.000 1.035 80 Q HN 0.739 nan 8.270 nan 0.000 0.541 81 S N -0.748 115.025 115.700 0.121 0.000 2.595 81 S HA 0.524 4.994 4.470 -0.000 0.000 0.270 81 S C -2.098 172.595 174.600 0.156 0.000 1.145 81 S CA -0.787 57.528 58.200 0.191 0.000 0.825 81 S CB 0.759 64.188 63.200 0.382 0.000 1.107 81 S HN 0.198 nan 8.310 nan 0.000 0.461 82 Y N 1.287 121.592 120.300 0.009 0.000 2.457 82 Y HA 0.878 5.428 4.550 -0.000 0.000 0.343 82 Y C -1.088 174.745 175.900 -0.112 0.000 0.994 82 Y CA -1.414 56.580 58.100 -0.177 0.000 1.031 82 Y CB 0.764 39.100 38.460 -0.207 0.000 1.246 82 Y HN 0.771 nan 8.280 nan 0.000 0.449 83 F N 0.240 120.031 119.950 -0.267 0.000 2.685 83 F HA 0.822 5.348 4.527 -0.000 0.000 0.315 83 F C -2.328 173.208 175.800 -0.440 0.000 1.126 83 F CA -2.248 55.569 58.000 -0.304 0.000 0.950 83 F CB 1.234 40.180 39.000 -0.090 0.000 1.360 83 F HN 0.434 nan 8.300 nan 0.000 0.469 84 Y N 0.053 120.569 120.300 0.359 0.000 2.429 84 Y HA 0.706 5.256 4.550 -0.000 0.000 0.342 84 Y C 0.145 176.237 175.900 0.320 0.000 1.004 84 Y CA -0.712 57.541 58.100 0.255 0.000 1.075 84 Y CB 2.409 40.971 38.460 0.171 0.000 1.214 84 Y HN 0.863 nan 8.280 nan 0.000 0.455 85 T N 0.126 114.935 114.554 0.424 0.000 2.903 85 T HA 0.741 5.091 4.350 -0.000 0.000 0.299 85 T C -0.996 173.892 174.700 0.313 0.000 1.093 85 T CA -0.955 61.344 62.100 0.332 0.000 1.002 85 T CB 1.077 70.130 68.868 0.309 0.000 1.127 85 T HN 0.513 nan 8.240 nan 0.000 0.488 86 L N 1.517 122.878 121.223 0.231 0.000 2.399 86 L HA 0.674 5.014 4.340 -0.000 0.000 0.265 86 L C 1.475 178.493 176.870 0.246 0.000 1.089 86 L CA -0.886 54.080 54.840 0.210 0.000 0.802 86 L CB 0.639 42.776 42.059 0.129 0.000 1.180 86 L HN 1.031 nan 8.230 nan 0.000 0.454 87 G N -0.303 108.658 108.800 0.268 0.000 2.634 87 G HA2 0.401 4.361 3.960 -0.000 0.000 0.255 87 G HA3 0.401 4.361 3.960 -0.000 0.000 0.255 87 G C 0.406 175.392 174.900 0.143 0.000 1.205 87 G CA 0.462 45.739 45.100 0.296 0.000 0.884 87 G HN 0.796 nan 8.290 nan 0.000 0.549 88 E N -0.846 119.415 120.200 0.102 0.000 2.228 88 E HA 0.152 4.502 4.350 -0.000 0.000 0.197 88 E C 2.621 179.256 176.600 0.058 0.000 0.909 88 E CA 1.270 57.702 56.400 0.054 0.000 0.911 88 E CB -0.885 28.825 29.700 0.017 0.000 0.887 88 E HN 0.759 nan 8.360 nan 0.000 0.481 89 R N 0.373 120.917 120.500 0.072 0.000 2.152 89 R HA 0.071 4.411 4.340 -0.000 0.000 0.232 89 R C 0.601 176.943 176.300 0.069 0.000 1.117 89 R CA 1.503 57.643 56.100 0.067 0.000 0.981 89 R CB -0.357 29.990 30.300 0.078 0.000 0.870 89 R HN 0.419 nan 8.270 nan 0.000 0.451 90 D N -2.585 117.870 120.400 0.092 0.000 2.419 90 D HA 0.201 4.840 4.640 -0.000 0.000 0.219 90 D C 0.125 176.475 176.300 0.082 0.000 1.349 90 D CA -0.410 53.632 54.000 0.071 0.000 0.964 90 D CB 1.369 42.202 40.800 0.055 0.000 1.463 90 D HN -0.071 nan 8.370 nan 0.000 0.573 91 R N 1.504 122.043 120.500 0.065 0.000 2.249 91 R HA -0.053 4.287 4.340 -0.000 0.000 0.230 91 R C 2.342 178.673 176.300 0.051 0.000 1.121 91 R CA 1.999 58.139 56.100 0.066 0.000 0.997 91 R CB -0.972 29.358 30.300 0.049 0.000 0.867 91 R HN 0.587 nan 8.270 nan 0.000 0.465 92 R N 1.147 121.667 120.500 0.033 0.000 2.148 92 R HA -0.008 4.332 4.340 -0.000 0.000 0.223 92 R C 0.791 177.089 176.300 -0.003 0.000 1.088 92 R CA 1.419 57.526 56.100 0.011 0.000 0.985 92 R CB -0.641 29.660 30.300 0.001 0.000 0.880 92 R HN 0.372 nan 8.270 nan 0.000 0.451 93 D N 0.265 120.664 120.400 -0.001 0.000 2.312 93 D HA 0.297 4.936 4.640 -0.000 0.000 0.252 93 D C -0.195 176.063 176.300 -0.070 0.000 1.150 93 D CA -0.090 53.864 54.000 -0.077 0.000 0.870 93 D CB 1.009 41.740 40.800 -0.116 0.000 1.153 93 D HN 0.364 nan 8.370 nan 0.000 0.457 94 I N 2.093 122.595 120.570 -0.113 0.000 2.440 94 I HA 0.217 4.387 4.170 -0.000 0.000 0.294 94 I C -0.415 175.623 176.117 -0.132 0.000 0.995 94 I CA -0.730 60.563 61.300 -0.012 0.000 1.306 94 I CB 0.706 38.714 38.000 0.013 0.000 1.407 94 I HN 0.179 nan 8.210 nan 0.000 0.501 95 Y N 4.901 125.297 120.300 0.159 0.000 2.350 95 Y HA 0.385 4.934 4.550 -0.000 0.000 0.338 95 Y C -0.213 175.773 175.900 0.143 0.000 0.961 95 Y CA -0.845 57.330 58.100 0.124 0.000 1.100 95 Y CB 1.857 40.359 38.460 0.071 0.000 1.179 95 Y HN 0.360 nan 8.280 nan 0.000 0.454 96 L N 5.110 126.468 121.223 0.225 0.000 2.380 96 L HA 0.342 4.682 4.340 -0.000 0.000 0.273 96 L C -0.664 176.102 176.870 -0.173 0.000 1.138 96 L CA 0.010 54.833 54.840 -0.029 0.000 0.832 96 L CB 0.248 42.316 42.059 0.016 0.000 1.124 96 L HN 0.590 nan 8.230 nan 0.000 0.454 97 N N 4.676 123.079 118.700 -0.495 0.000 2.442 97 N HA 0.351 5.091 4.740 -0.000 0.000 0.274 97 N C -1.446 173.686 175.510 -0.630 0.000 1.002 97 N CA -0.480 52.162 53.050 -0.679 0.000 0.910 97 N CB 2.133 39.793 38.487 -1.378 0.000 1.244 97 N HN 0.369 nan 8.380 nan 0.000 0.492 98 V N 2.140 121.837 119.914 -0.362 0.000 2.370 98 V HA 0.346 4.466 4.120 -0.000 0.000 0.279 98 V C 0.333 176.291 176.094 -0.226 0.000 1.029 98 V CA -0.788 61.372 62.300 -0.235 0.000 0.870 98 V CB 1.605 33.343 31.823 -0.141 0.000 0.984 98 V HN 0.280 nan 8.190 nan 0.000 0.451 99 V N 6.650 126.439 119.914 -0.209 0.000 2.347 99 V HA 0.574 4.694 4.120 -0.000 0.000 0.280 99 V C -0.045 175.950 176.094 -0.165 0.000 1.021 99 V CA -0.198 61.945 62.300 -0.262 0.000 0.847 99 V CB 1.216 32.741 31.823 -0.496 0.000 0.990 99 V HN 0.885 nan 8.190 nan 0.000 0.444 100 M N 3.300 122.829 119.600 -0.119 0.000 2.619 100 M HA 0.461 4.940 4.480 -0.000 0.000 0.297 100 M C -0.027 176.280 176.300 0.013 0.000 1.229 100 M CA -0.599 54.681 55.300 -0.033 0.000 0.860 100 M CB 2.327 34.933 32.600 0.011 0.000 1.741 100 M HN 0.785 nan 8.290 nan 0.000 0.462 101 E N 1.200 121.431 120.200 0.052 0.000 2.437 101 E HA 0.108 4.458 4.350 -0.000 0.000 0.263 101 E C -1.608 175.090 176.600 0.164 0.000 1.030 101 E CA 0.003 56.460 56.400 0.095 0.000 0.934 101 E CB 0.767 30.516 29.700 0.082 0.000 0.943 101 E HN 0.598 nan 8.360 nan 0.000 0.444 102 Y N 1.656 121.962 120.300 0.010 0.000 2.544 102 Y HA 0.459 5.009 4.550 -0.000 0.000 0.342 102 Y C -1.618 174.290 175.900 0.014 0.000 1.062 102 Y CA -0.872 57.233 58.100 0.008 0.000 1.023 102 Y CB 1.709 40.168 38.460 -0.003 0.000 1.308 102 Y HN 0.588 nan 8.280 nan 0.000 0.457 103 V N 2.528 121.947 119.914 -0.824 0.000 2.962 103 V HA 0.643 4.763 4.120 -0.000 0.000 0.313 103 V C -2.540 172.895 176.094 -1.098 0.000 1.099 103 V CA -2.166 59.719 62.300 -0.692 0.000 0.971 103 V CB 1.871 33.509 31.823 -0.309 0.000 1.028 103 V HN 0.671 nan 8.190 nan 0.000 0.430 104 P HA 0.013 nan 4.420 nan 0.000 0.226 104 P C -0.119 177.086 177.300 -0.158 0.000 1.153 104 P CA 0.973 63.902 63.100 -0.286 0.000 0.777 104 P CB 0.160 31.828 31.700 -0.054 0.000 0.794 105 D N 0.436 120.732 120.400 -0.174 0.000 2.303 105 D HA 0.180 4.820 4.640 -0.000 0.000 0.236 105 D C 0.518 176.768 176.300 -0.083 0.000 1.068 105 D CA 0.008 53.962 54.000 -0.077 0.000 0.830 105 D CB 1.779 42.550 40.800 -0.049 0.000 1.109 105 D HN 0.053 nan 8.370 nan 0.000 0.496 106 T N -0.879 113.668 114.554 -0.011 0.000 2.918 106 T HA 0.145 4.495 4.350 -0.000 0.000 0.283 106 T C 1.310 175.993 174.700 -0.029 0.000 1.001 106 T CA -0.810 61.286 62.100 -0.006 0.000 1.041 106 T CB 1.531 70.451 68.868 0.087 0.000 1.028 106 T HN 0.139 nan 8.240 nan 0.000 0.511 107 L N 0.856 122.026 121.223 -0.087 0.000 2.081 107 L HA -0.094 4.246 4.340 -0.000 0.000 0.212 107 L C 2.468 179.341 176.870 0.004 0.000 1.080 107 L CA 2.198 56.985 54.840 -0.088 0.000 0.754 107 L CB -1.149 40.826 42.059 -0.140 0.000 0.893 107 L HN 1.010 nan 8.230 nan 0.000 0.433 108 H N -0.646 118.359 119.070 -0.109 0.000 2.319 108 H HA -0.206 4.349 4.556 -0.000 0.000 0.299 108 H C 2.507 177.818 175.328 -0.028 0.000 1.092 108 H CA 2.290 58.255 56.048 -0.138 0.000 1.302 108 H CB 0.001 29.506 29.762 -0.429 0.000 1.373 108 H HN 0.318 nan 8.280 nan 0.000 0.497 109 R N -0.460 120.068 120.500 0.047 0.000 2.066 109 R HA -0.132 4.208 4.340 -0.000 0.000 0.232 109 R C 2.676 178.971 176.300 -0.007 0.000 1.131 109 R CA 1.331 57.449 56.100 0.030 0.000 0.955 109 R CB -1.009 29.339 30.300 0.080 0.000 0.851 109 R HN 0.516 nan 8.270 nan 0.000 0.432 110 C N 0.138 119.457 119.300 0.031 0.000 2.401 110 C HA -0.185 4.275 4.460 -0.000 0.000 0.276 110 C C 2.767 177.852 174.990 0.159 0.000 1.233 110 C CA 1.210 60.283 59.018 0.092 0.000 1.753 110 C CB -1.172 26.678 27.740 0.184 0.000 2.029 110 C HN 0.773 nan 8.230 nan 0.000 0.478 111 C N -0.313 119.078 119.300 0.152 0.000 2.475 111 C HA 0.059 4.519 4.460 -0.000 0.000 0.279 111 C C 2.705 177.817 174.990 0.204 0.000 1.322 111 C CA 1.045 60.207 59.018 0.241 0.000 1.734 111 C CB -1.450 26.425 27.740 0.226 0.000 2.005 111 C HN 0.715 nan 8.230 nan 0.000 0.495 112 R N 2.318 122.823 120.500 0.009 0.000 2.103 112 R HA -0.104 4.235 4.340 -0.000 0.000 0.242 112 R C 1.794 178.105 176.300 0.018 0.000 1.142 112 R CA 1.796 57.885 56.100 -0.017 0.000 0.960 112 R CB -0.668 29.547 30.300 -0.142 0.000 0.858 112 R HN 0.485 nan 8.270 nan 0.000 0.439 113 N N -0.785 117.885 118.700 -0.049 0.000 2.166 113 N HA -0.171 4.569 4.740 -0.000 0.000 0.186 113 N C 1.414 176.793 175.510 -0.219 0.000 1.019 113 N CA 1.434 54.392 53.050 -0.153 0.000 0.856 113 N CB -0.323 38.016 38.487 -0.247 0.000 0.993 113 N HN 0.327 nan 8.380 nan 0.000 0.426 114 Y N -0.216 120.031 120.300 -0.088 0.000 2.153 114 Y HA -0.073 4.477 4.550 -0.000 0.000 0.289 114 Y C 1.993 177.772 175.900 -0.201 0.000 1.119 114 Y CA 0.967 58.950 58.100 -0.194 0.000 1.116 114 Y CB -0.927 37.323 38.460 -0.350 0.000 1.004 114 Y HN 0.019 nan 8.280 nan 0.000 0.501 115 Y N 0.043 120.401 120.300 0.096 0.000 2.384 115 Y HA -0.196 4.354 4.550 -0.000 0.000 0.289 115 Y C 2.369 178.293 175.900 0.039 0.000 1.152 115 Y CA 0.925 59.040 58.100 0.025 0.000 1.258 115 Y CB -0.531 37.914 38.460 -0.026 0.000 0.979 115 Y HN 0.020 nan 8.280 nan 0.000 0.549 116 R N 0.173 120.754 120.500 0.136 0.000 2.091 116 R HA -0.141 4.199 4.340 -0.000 0.000 0.238 116 R C 1.357 177.699 176.300 0.071 0.000 1.136 116 R CA 1.490 57.639 56.100 0.081 0.000 0.959 116 R CB -0.214 30.104 30.300 0.031 0.000 0.856 116 R HN 0.302 nan 8.270 nan 0.000 0.437 117 R N 0.976 121.509 120.500 0.055 0.000 2.555 117 R HA 0.056 4.396 4.340 -0.000 0.000 0.272 117 R C -0.354 175.993 176.300 0.078 0.000 1.089 117 R CA -0.112 56.017 56.100 0.048 0.000 1.126 117 R CB 0.378 30.690 30.300 0.021 0.000 1.250 117 R HN 0.092 nan 8.270 nan 0.000 0.551 118 Q N -0.478 119.397 119.800 0.125 0.000 2.439 118 Q HA -0.152 4.188 4.340 -0.000 0.000 0.325 118 Q C -1.224 174.885 176.000 0.182 0.000 1.372 118 Q CA 0.714 56.630 55.803 0.189 0.000 0.909 118 Q CB -1.321 27.500 28.738 0.137 0.000 1.167 118 Q HN 0.154 nan 8.270 nan 0.000 0.418 119 V N -0.848 119.121 119.914 0.091 0.000 2.888 119 V HA 0.873 4.993 4.120 -0.000 0.000 0.309 119 V C -0.066 175.792 176.094 -0.394 0.000 1.114 119 V CA -0.697 61.590 62.300 -0.022 0.000 0.940 119 V CB 2.279 34.118 31.823 0.026 0.000 1.021 119 V HN 0.373 nan 8.190 nan 0.000 0.426 120 A N 5.265 127.825 122.820 -0.434 0.000 2.316 120 A HA 0.845 5.165 4.320 -0.000 0.000 0.284 120 A C -2.567 174.574 177.584 -0.738 0.000 1.115 120 A CA -1.460 50.110 52.037 -0.779 0.000 0.812 120 A CB 0.264 19.038 19.000 -0.375 0.000 1.064 120 A HN 0.628 nan 8.150 nan 0.000 0.489 121 P HA 0.206 nan 4.420 nan 0.000 0.270 121 P C -2.506 174.378 177.300 -0.692 0.000 1.223 121 P CA -0.739 61.706 63.100 -1.092 0.000 0.785 121 P CB -0.307 31.037 31.700 -0.595 0.000 0.923 122 P HA 0.048 nan 4.420 nan 0.000 0.263 122 P C -1.875 175.261 177.300 -0.274 0.000 1.195 122 P CA -0.780 62.093 63.100 -0.379 0.000 0.762 122 P CB -0.426 31.083 31.700 -0.318 0.000 0.799 123 P HA -0.207 nan 4.420 nan 0.000 0.217 123 P C 1.358 178.582 177.300 -0.128 0.000 1.151 123 P CA 0.983 64.009 63.100 -0.124 0.000 0.849 123 P CB -0.162 31.479 31.700 -0.099 0.000 0.787 124 I N -1.811 118.662 120.570 -0.162 0.000 2.614 124 I HA -0.137 4.033 4.170 -0.000 0.000 0.258 124 I C 1.802 177.784 176.117 -0.225 0.000 1.189 124 I CA 1.096 62.293 61.300 -0.172 0.000 1.462 124 I CB -0.785 37.123 38.000 -0.153 0.000 1.092 124 I HN -0.179 nan 8.210 nan 0.000 0.442 125 L N 0.164 121.205 121.223 -0.305 0.000 2.068 125 L HA -0.027 4.312 4.340 -0.000 0.000 0.204 125 L C 2.335 178.899 176.870 -0.509 0.000 1.076 125 L CA 1.682 56.189 54.840 -0.555 0.000 0.753 125 L CB -0.554 41.152 42.059 -0.589 0.000 0.910 125 L HN 0.185 nan 8.230 nan 0.000 0.439 126 I N -0.411 120.040 120.570 -0.198 0.000 2.151 126 I HA -0.403 3.767 4.170 -0.000 0.000 0.243 126 I C 2.550 178.777 176.117 0.182 0.000 1.080 126 I CA 1.772 63.116 61.300 0.073 0.000 1.339 126 I CB -0.430 37.641 38.000 0.119 0.000 1.039 126 I HN 0.308 nan 8.210 nan 0.000 0.409 127 K N 0.690 121.151 120.400 0.103 0.000 2.002 127 K HA -0.188 4.131 4.320 -0.000 0.000 0.209 127 K C 2.167 178.884 176.600 0.195 0.000 1.048 127 K CA 1.545 57.907 56.287 0.125 0.000 0.930 127 K CB -0.168 32.209 32.500 -0.206 0.000 0.714 127 K HN 0.129 nan 8.250 nan 0.000 0.438 128 V N 0.716 120.641 119.914 0.017 0.000 2.515 128 V HA -0.172 3.947 4.120 -0.000 0.000 0.250 128 V C 1.867 178.076 176.094 0.192 0.000 1.058 128 V CA 1.393 63.701 62.300 0.014 0.000 1.064 128 V CB -0.491 31.266 31.823 -0.110 0.000 0.675 128 V HN 0.288 nan 8.190 nan 0.000 0.461 129 F N -0.561 119.414 119.950 0.042 0.000 2.146 129 F HA -0.083 4.444 4.527 -0.000 0.000 0.298 129 F C 2.118 177.934 175.800 0.027 0.000 1.096 129 F CA 1.547 59.563 58.000 0.027 0.000 1.275 129 F CB -1.223 37.796 39.000 0.031 0.000 1.008 129 F HN 0.196 nan 8.300 nan 0.000 0.480 130 L N -0.858 120.525 121.223 0.267 0.000 2.093 130 L HA -0.186 4.154 4.340 -0.000 0.000 0.208 130 L C 2.296 179.192 176.870 0.043 0.000 1.085 130 L CA 1.369 56.288 54.840 0.133 0.000 0.755 130 L CB -1.131 40.969 42.059 0.068 0.000 0.904 130 L HN 0.056 nan 8.230 nan 0.000 0.435 131 F N 0.200 120.051 119.950 -0.165 0.000 2.069 131 F HA -0.314 4.213 4.527 -0.000 0.000 0.298 131 F C 2.530 178.131 175.800 -0.332 0.000 1.113 131 F CA 2.181 59.823 58.000 -0.596 0.000 1.214 131 F CB -0.243 38.345 39.000 -0.688 0.000 0.978 131 F HN 0.196 nan 8.300 nan 0.000 0.474 132 Q N -0.438 119.359 119.800 -0.006 0.000 2.079 132 Q HA -0.195 4.145 4.340 -0.000 0.000 0.200 132 Q C 2.154 178.090 176.000 -0.107 0.000 0.974 132 Q CA 1.595 57.369 55.803 -0.048 0.000 0.840 132 Q CB -0.442 28.309 28.738 0.022 0.000 0.898 132 Q HN 0.456 nan 8.270 nan 0.000 0.430 133 L N 0.768 121.931 121.223 -0.101 0.000 2.017 133 L HA -0.157 4.182 4.340 -0.000 0.000 0.208 133 L C 1.977 178.731 176.870 -0.192 0.000 1.073 133 L CA 1.590 56.348 54.840 -0.137 0.000 0.745 133 L CB -0.300 41.692 42.059 -0.112 0.000 0.894 133 L HN 0.201 nan 8.230 nan 0.000 0.432 134 I N -0.873 119.563 120.570 -0.224 0.000 2.286 134 I HA -0.299 3.871 4.170 -0.000 0.000 0.248 134 I C 2.616 178.528 176.117 -0.342 0.000 1.115 134 I CA 1.055 62.190 61.300 -0.275 0.000 1.392 134 I CB -0.372 37.459 38.000 -0.282 0.000 1.065 134 I HN 0.280 nan 8.210 nan 0.000 0.418 135 R N 0.585 120.876 120.500 -0.349 0.000 2.096 135 R HA -0.152 4.188 4.340 -0.000 0.000 0.235 135 R C 2.631 178.798 176.300 -0.222 0.000 1.127 135 R CA 1.857 57.813 56.100 -0.240 0.000 0.968 135 R CB -0.328 29.888 30.300 -0.141 0.000 0.861 135 R HN 0.502 nan 8.270 nan 0.000 0.440 136 S N 1.482 117.043 115.700 -0.231 0.000 2.345 136 S HA -0.153 4.317 4.470 -0.000 0.000 0.220 136 S C 2.183 176.565 174.600 -0.364 0.000 1.031 136 S CA 1.365 59.377 58.200 -0.313 0.000 0.996 136 S CB -0.718 62.387 63.200 -0.160 0.000 0.882 136 S HN 0.510 nan 8.310 nan 0.000 0.445 137 I N 0.491 120.832 120.570 -0.381 0.000 2.493 137 I HA 0.190 4.360 4.170 -0.000 0.000 0.254 137 I C 2.408 178.073 176.117 -0.753 0.000 1.160 137 I CA 1.183 62.117 61.300 -0.609 0.000 1.445 137 I CB -1.197 36.449 38.000 -0.589 0.000 1.086 137 I HN 0.327 nan 8.210 nan 0.000 0.433 138 G N 0.582 109.037 108.800 -0.576 0.000 2.440 138 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.218 138 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.218 138 G C 1.777 176.455 174.900 -0.369 0.000 1.154 138 G CA 1.021 45.709 45.100 -0.687 0.000 0.767 138 G HN 0.582 nan 8.290 nan 0.000 0.552 139 C N 0.176 119.315 119.300 -0.268 0.000 2.462 139 C HA 0.161 4.621 4.460 -0.000 0.000 0.278 139 C C 2.946 177.891 174.990 -0.075 0.000 1.253 139 C CA 0.748 59.694 59.018 -0.121 0.000 1.713 139 C CB -1.137 26.380 27.740 -0.372 0.000 2.049 139 C HN 0.423 nan 8.230 nan 0.000 0.477 140 L N -0.264 120.879 121.223 -0.134 0.000 2.129 140 L HA -0.204 4.135 4.340 -0.000 0.000 0.212 140 L C 2.166 179.145 176.870 0.181 0.000 1.087 140 L CA 1.947 56.802 54.840 0.025 0.000 0.757 140 L CB -0.865 41.236 42.059 0.070 0.000 0.896 140 L HN 0.597 nan 8.230 nan 0.000 0.434 141 H N -1.234 117.837 119.070 0.001 0.000 2.539 141 H HA 0.190 4.746 4.556 -0.000 0.000 0.269 141 H C 0.644 175.999 175.328 0.045 0.000 0.980 141 H CA -0.892 55.168 56.048 0.020 0.000 1.152 141 H CB 0.311 30.071 29.762 -0.003 0.000 1.407 141 H HN 0.194 nan 8.280 nan 0.000 0.564 142 L N 2.061 123.387 121.223 0.172 0.000 2.543 142 L HA -0.072 4.268 4.340 -0.000 0.000 0.285 142 L C -1.210 175.730 176.870 0.117 0.000 1.236 142 L CA -1.071 53.864 54.840 0.158 0.000 0.871 142 L CB 0.490 42.639 42.059 0.149 0.000 1.121 142 L HN 0.010 nan 8.230 nan 0.000 0.501 143 P HA -0.173 nan 4.420 nan 0.000 0.218 143 P C 1.525 178.859 177.300 0.056 0.000 1.148 143 P CA 1.386 64.526 63.100 0.068 0.000 0.822 143 P CB 0.146 31.881 31.700 0.058 0.000 0.784 144 S N -1.985 113.750 115.700 0.059 0.000 2.447 144 S HA -0.069 4.400 4.470 -0.000 0.000 0.233 144 S C 1.767 176.394 174.600 0.044 0.000 1.006 144 S CA 1.167 59.395 58.200 0.047 0.000 0.957 144 S CB -1.296 61.934 63.200 0.049 0.000 0.773 144 S HN -0.020 nan 8.310 nan 0.000 0.507 145 V N 1.505 121.452 119.914 0.056 0.000 2.627 145 V HA 0.204 4.324 4.120 -0.000 0.000 0.239 145 V C 1.125 177.249 176.094 0.051 0.000 1.077 145 V CA 0.808 63.136 62.300 0.046 0.000 1.103 145 V CB -1.420 30.434 31.823 0.052 0.000 0.802 145 V HN 0.617 nan 8.190 nan 0.000 0.482 146 N N 0.249 118.994 118.700 0.075 0.000 2.721 146 N HA -0.171 4.569 4.740 -0.000 0.000 0.249 146 N C -0.580 174.975 175.510 0.076 0.000 1.072 146 N CA 0.635 53.727 53.050 0.070 0.000 0.710 146 N CB -1.212 37.299 38.487 0.040 0.000 0.993 146 N HN 0.272 nan 8.380 nan 0.000 0.547 147 V N 0.424 120.411 119.914 0.121 0.000 2.439 147 V HA 0.394 4.513 4.120 -0.000 0.000 0.282 147 V C 0.781 177.014 176.094 0.232 0.000 1.039 147 V CA -0.764 61.623 62.300 0.145 0.000 0.913 147 V CB 1.465 33.371 31.823 0.138 0.000 0.983 147 V HN 0.454 nan 8.190 nan 0.000 0.460 148 C N 4.890 124.301 119.300 0.184 0.000 2.345 148 C HA 0.431 4.891 4.460 -0.000 0.000 0.323 148 C C 1.542 176.668 174.990 0.226 0.000 1.276 148 C CA -0.467 58.676 59.018 0.209 0.000 1.543 148 C CB 0.329 28.140 27.740 0.117 0.000 2.211 148 C HN 1.055 nan 8.230 nan 0.000 0.493 149 H N 3.985 123.144 119.070 0.149 0.000 2.372 149 H HA 0.056 4.612 4.556 -0.000 0.000 0.301 149 H C 1.410 176.729 175.328 -0.016 0.000 1.065 149 H CA 2.039 58.101 56.048 0.025 0.000 1.364 149 H CB 0.164 29.852 29.762 -0.123 0.000 1.406 149 H HN 0.900 nan 8.280 nan 0.000 0.521 150 R N -0.552 120.077 120.500 0.214 0.000 3.922 150 R HA -0.191 4.149 4.340 -0.000 0.000 0.447 150 R C -0.482 175.884 176.300 0.110 0.000 1.035 150 R CA 1.283 57.453 56.100 0.116 0.000 1.289 150 R CB -1.766 28.567 30.300 0.055 0.000 1.906 150 R HN 0.362 nan 8.270 nan 0.000 0.540 151 D N 0.386 120.935 120.400 0.248 0.000 3.100 151 D HA 0.270 4.909 4.640 -0.000 0.000 0.350 151 D C -0.445 175.902 176.300 0.078 0.000 1.310 151 D CA -0.286 53.796 54.000 0.137 0.000 0.741 151 D CB 0.296 41.127 40.800 0.051 0.000 1.248 151 D HN 0.175 nan 8.370 nan 0.000 0.527 152 I N 2.349 122.868 120.570 -0.084 0.000 2.505 152 I HA 0.163 4.333 4.170 -0.000 0.000 0.287 152 I C 0.533 176.417 176.117 -0.389 0.000 1.104 152 I CA 0.288 61.371 61.300 -0.363 0.000 1.387 152 I CB 0.230 38.010 38.000 -0.366 0.000 1.404 152 I HN 0.095 nan 8.210 nan 0.000 0.528 153 K N 5.812 125.929 120.400 -0.472 0.000 2.548 153 K HA 0.522 4.842 4.320 -0.000 0.000 0.282 153 K C -2.843 173.524 176.600 -0.388 0.000 1.006 153 K CA -1.582 54.248 56.287 -0.763 0.000 0.892 153 K CB 1.449 33.387 32.500 -0.936 0.000 1.499 153 K HN -0.100 nan 8.250 nan 0.000 0.433 154 P HA -0.079 nan 4.420 nan 0.000 0.220 154 P C 0.426 177.646 177.300 -0.134 0.000 1.148 154 P CA 1.179 64.186 63.100 -0.155 0.000 0.803 154 P CB -0.052 31.624 31.700 -0.040 0.000 0.782 155 H N -1.581 117.439 119.070 -0.084 0.000 2.489 155 H HA -0.016 4.540 4.556 -0.000 0.000 0.293 155 H C 1.012 176.297 175.328 -0.071 0.000 1.066 155 H CA 0.861 56.862 56.048 -0.078 0.000 1.305 155 H CB -0.305 29.376 29.762 -0.134 0.000 1.386 155 H HN 0.080 nan 8.280 nan 0.000 0.551 156 N N 0.291 118.983 118.700 -0.012 0.000 2.268 156 N HA 0.063 4.803 4.740 -0.000 0.000 0.204 156 N C -0.873 174.575 175.510 -0.103 0.000 1.124 156 N CA 0.154 53.175 53.050 -0.049 0.000 0.838 156 N CB 1.116 39.558 38.487 -0.076 0.000 0.994 156 N HN 0.000 nan 8.380 nan 0.000 0.489 157 V N 1.643 121.491 119.914 -0.111 0.000 2.448 157 V HA 0.427 4.547 4.120 -0.000 0.000 0.295 157 V C 0.051 176.067 176.094 -0.129 0.000 1.025 157 V CA -0.788 61.425 62.300 -0.144 0.000 0.859 157 V CB 2.314 34.023 31.823 -0.190 0.000 0.988 157 V HN -0.031 nan 8.190 nan 0.000 0.431 158 L N 5.676 126.821 121.223 -0.130 0.000 2.309 158 L HA 0.815 5.155 4.340 -0.000 0.000 0.282 158 L C -0.248 176.492 176.870 -0.216 0.000 1.036 158 L CA -0.738 54.016 54.840 -0.144 0.000 0.806 158 L CB 1.820 43.814 42.059 -0.108 0.000 1.220 158 L HN 0.632 nan 8.230 nan 0.000 0.429 159 V N -0.185 119.587 119.914 -0.238 0.000 3.040 159 V HA 0.662 4.782 4.120 -0.000 0.000 0.312 159 V C -1.009 175.022 176.094 -0.104 0.000 1.115 159 V CA -0.668 61.459 62.300 -0.287 0.000 0.998 159 V CB 2.186 33.642 31.823 -0.611 0.000 1.042 159 V HN 0.781 nan 8.190 nan 0.000 0.433 160 N N 1.153 119.851 118.700 -0.004 0.000 2.576 160 N HA 0.364 5.104 4.740 -0.000 0.000 0.269 160 N C 0.521 176.124 175.510 0.154 0.000 1.058 160 N CA -0.281 52.799 53.050 0.050 0.000 0.860 160 N CB 1.643 40.139 38.487 0.015 0.000 1.249 160 N HN 0.848 nan 8.380 nan 0.000 0.525 161 E N 1.707 122.019 120.200 0.186 0.000 2.118 161 E HA -0.188 4.162 4.350 -0.000 0.000 0.195 161 E C 1.399 178.048 176.600 0.082 0.000 0.992 161 E CA 1.411 57.919 56.400 0.180 0.000 0.804 161 E CB 0.112 29.900 29.700 0.147 0.000 0.741 161 E HN 0.713 nan 8.360 nan 0.000 0.458 162 A N 2.249 125.103 122.820 0.056 0.000 1.940 162 A HA -0.207 4.112 4.320 -0.000 0.000 0.219 162 A C 1.727 179.323 177.584 0.020 0.000 1.176 162 A CA 2.025 54.078 52.037 0.027 0.000 0.631 162 A CB -0.216 18.794 19.000 0.017 0.000 0.814 162 A HN 0.351 nan 8.150 nan 0.000 0.446 163 D N -3.683 116.735 120.400 0.031 0.000 2.469 163 D HA 0.297 4.937 4.640 -0.000 0.000 0.213 163 D C 1.033 177.353 176.300 0.035 0.000 1.135 163 D CA 0.778 54.790 54.000 0.020 0.000 0.834 163 D CB -0.556 40.250 40.800 0.010 0.000 1.009 163 D HN 0.833 nan 8.370 nan 0.000 0.507 164 G N 0.818 109.667 108.800 0.083 0.000 2.153 164 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.252 164 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.252 164 G C 0.467 175.515 174.900 0.248 0.000 0.994 164 G CA 0.769 45.953 45.100 0.139 0.000 0.698 164 G HN 0.780 nan 8.290 nan 0.000 0.521 165 T N -1.798 112.854 114.554 0.164 0.000 2.899 165 T HA 0.732 5.082 4.350 -0.000 0.000 0.284 165 T C -0.031 174.683 174.700 0.023 0.000 1.004 165 T CA -0.241 61.908 62.100 0.082 0.000 1.043 165 T CB 2.782 71.659 68.868 0.014 0.000 1.013 165 T HN 1.179 nan 8.240 nan 0.000 0.518 166 L N 0.238 121.435 121.223 -0.044 0.000 2.455 166 L HA 0.713 5.052 4.340 -0.000 0.000 0.264 166 L C -1.308 175.508 176.870 -0.090 0.000 0.968 166 L CA -0.815 53.928 54.840 -0.161 0.000 0.827 166 L CB 1.977 43.905 42.059 -0.219 0.000 1.317 166 L HN 0.743 nan 8.230 nan 0.000 0.407 167 K N 4.256 124.598 120.400 -0.096 0.000 2.443 167 K HA 0.444 4.764 4.320 -0.000 0.000 0.252 167 K C -1.497 175.081 176.600 -0.037 0.000 0.933 167 K CA -0.811 55.460 56.287 -0.026 0.000 0.792 167 K CB 2.411 34.918 32.500 0.012 0.000 1.185 167 K HN 0.419 nan 8.250 nan 0.000 0.425 168 L N 4.488 125.708 121.223 -0.005 0.000 2.360 168 L HA 0.267 4.607 4.340 -0.000 0.000 0.276 168 L C -0.260 176.661 176.870 0.085 0.000 1.121 168 L CA 0.137 54.954 54.840 -0.038 0.000 0.845 168 L CB -0.019 42.002 42.059 -0.064 0.000 1.143 168 L HN 0.891 nan 8.230 nan 0.000 0.452 169 C N 1.922 121.234 119.300 0.019 0.000 3.157 169 C HA 0.757 5.217 4.460 -0.000 0.000 0.368 169 C C 0.204 175.201 174.990 0.011 0.000 1.623 169 C CA -0.465 58.622 59.018 0.116 0.000 1.530 169 C CB 1.097 28.902 27.740 0.109 0.000 2.152 169 C HN 0.960 nan 8.230 nan 0.000 0.456 170 D N -0.789 119.655 120.400 0.074 0.000 2.990 170 D HA -0.179 4.461 4.640 -0.000 0.000 0.245 170 D C -0.578 175.574 176.300 -0.246 0.000 1.120 170 D CA 0.328 54.318 54.000 -0.016 0.000 0.838 170 D CB -1.446 39.343 40.800 -0.018 0.000 1.000 170 D HN 0.552 nan 8.370 nan 0.000 0.420 171 F N 0.231 120.090 119.950 -0.153 0.000 2.740 171 F HA 0.343 4.870 4.527 -0.000 0.000 0.294 171 F C 2.278 177.948 175.800 -0.216 0.000 1.225 171 F CA 0.337 58.165 58.000 -0.287 0.000 1.426 171 F CB 0.043 38.942 39.000 -0.170 0.000 1.021 171 F HN 0.356 nan 8.300 nan 0.000 0.508 172 G N -0.590 108.160 108.800 -0.085 0.000 2.432 172 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.219 172 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.219 172 G C 1.611 176.462 174.900 -0.082 0.000 1.135 172 G CA 0.814 45.877 45.100 -0.061 0.000 0.767 172 G HN 0.362 nan 8.290 nan 0.000 0.550 173 S N 0.223 115.838 115.700 -0.142 0.000 2.557 173 S HA 0.595 5.064 4.470 -0.000 0.000 0.223 173 S C 0.999 175.530 174.600 -0.114 0.000 0.969 173 S CA -0.004 58.124 58.200 -0.120 0.000 0.927 173 S CB 0.472 63.605 63.200 -0.111 0.000 0.806 173 S HN 0.630 nan 8.310 nan 0.000 0.489 174 A N 2.042 124.796 122.820 -0.111 0.000 2.332 174 A HA 0.698 5.018 4.320 -0.000 0.000 0.258 174 A C 0.176 177.763 177.584 0.005 0.000 1.087 174 A CA -0.232 51.788 52.037 -0.029 0.000 0.802 174 A CB 0.501 19.564 19.000 0.105 0.000 1.042 174 A HN 0.316 nan 8.150 nan 0.000 0.489 175 K N 0.373 120.793 120.400 0.034 0.000 2.572 175 K HA 0.252 4.572 4.320 -0.000 0.000 0.263 175 K C -1.408 175.205 176.600 0.021 0.000 0.932 175 K CA -0.542 55.749 56.287 0.007 0.000 0.838 175 K CB 1.254 33.742 32.500 -0.021 0.000 1.366 175 K HN 0.647 nan 8.250 nan 0.000 0.425 176 K N 4.556 124.958 120.400 0.003 0.000 2.292 176 K HA 0.224 4.543 4.320 -0.000 0.000 0.290 176 K C -0.144 176.445 176.600 -0.019 0.000 1.083 176 K CA -0.255 56.035 56.287 0.004 0.000 0.918 176 K CB 0.310 32.811 32.500 0.001 0.000 1.089 176 K HN 0.403 nan 8.250 nan 0.000 0.473 177 L N 1.629 122.836 121.223 -0.026 0.000 2.417 177 L HA 0.193 4.533 4.340 -0.000 0.000 0.268 177 L C 0.548 177.393 176.870 -0.043 0.000 1.158 177 L CA 0.039 54.840 54.840 -0.065 0.000 0.819 177 L CB 1.197 43.200 42.059 -0.093 0.000 1.112 177 L HN 0.568 nan 8.230 nan 0.000 0.458 178 S N 1.059 116.734 115.700 -0.043 0.000 2.537 178 S HA 0.451 4.921 4.470 -0.000 0.000 0.270 178 S C -2.214 172.402 174.600 0.027 0.000 1.142 178 S CA -0.946 57.247 58.200 -0.012 0.000 0.870 178 S CB 1.907 65.102 63.200 -0.008 0.000 1.112 178 S HN 0.318 nan 8.310 nan 0.000 0.466 179 P HA 0.046 nan 4.420 nan 0.000 0.226 179 P C 0.887 178.203 177.300 0.027 0.000 1.153 179 P CA 0.703 63.795 63.100 -0.014 0.000 0.777 179 P CB 0.075 31.720 31.700 -0.092 0.000 0.794 180 S N -0.986 114.739 115.700 0.040 0.000 2.481 180 S HA -0.061 4.409 4.470 -0.000 0.000 0.231 180 S C 0.819 175.470 174.600 0.085 0.000 0.996 180 S CA 0.479 58.706 58.200 0.045 0.000 0.942 180 S CB -0.302 62.908 63.200 0.017 0.000 0.768 180 S HN 0.292 nan 8.310 nan 0.000 0.520 181 E N 1.741 122.000 120.200 0.099 0.000 2.224 181 E HA 0.300 4.650 4.350 -0.000 0.000 0.265 181 E C -2.888 173.662 176.600 -0.083 0.000 0.878 181 E CA -2.651 53.762 56.400 0.022 0.000 0.759 181 E CB 1.845 31.530 29.700 -0.024 0.000 1.164 181 E HN 0.005 nan 8.360 nan 0.000 0.414 182 P HA 0.155 nan 4.420 nan 0.000 0.274 182 P C -1.025 176.071 177.300 -0.340 0.000 1.256 182 P CA -0.356 62.435 63.100 -0.515 0.000 0.795 182 P CB 0.893 32.404 31.700 -0.316 0.000 1.038 183 N N -0.987 117.494 118.700 -0.365 0.000 2.405 183 N HA 0.369 5.109 4.740 -0.000 0.000 0.285 183 N C -0.455 175.013 175.510 -0.070 0.000 1.262 183 N CA -0.663 52.247 53.050 -0.233 0.000 0.773 183 N CB 2.000 40.240 38.487 -0.411 0.000 1.490 183 N HN 0.232 nan 8.380 nan 0.000 0.486 184 V N -2.425 117.459 119.914 -0.049 0.000 3.295 184 V HA 0.781 4.901 4.120 -0.000 0.000 0.308 184 V C 0.897 176.977 176.094 -0.023 0.000 1.068 184 V CA -0.129 62.133 62.300 -0.062 0.000 1.062 184 V CB 0.927 32.571 31.823 -0.299 0.000 1.162 184 V HN 0.842 nan 8.190 nan 0.000 0.456 185 A N 0.472 123.248 122.820 -0.073 0.000 1.988 185 A HA 0.190 4.510 4.320 -0.000 0.000 0.201 185 A C 1.735 179.237 177.584 -0.138 0.000 1.410 185 A CA 0.730 52.709 52.037 -0.097 0.000 0.832 185 A CB -0.771 18.210 19.000 -0.031 0.000 0.981 185 A HN 1.380 nan 8.150 nan 0.000 0.492 186 Y N 1.715 122.007 120.300 -0.013 0.000 2.516 186 Y HA -0.255 4.295 4.550 -0.000 0.000 0.284 186 Y C 1.594 177.486 175.900 -0.014 0.000 1.166 186 Y CA 0.968 59.058 58.100 -0.017 0.000 1.350 186 Y CB -1.370 37.082 38.460 -0.013 0.000 0.967 186 Y HN 0.415 nan 8.280 nan 0.000 0.568 187 I N -0.616 119.730 120.570 -0.373 0.000 2.226 187 I HA -0.170 3.999 4.170 -0.000 0.000 0.245 187 I C 1.575 177.658 176.117 -0.058 0.000 1.100 187 I CA 0.605 61.781 61.300 -0.206 0.000 1.374 187 I CB -1.164 36.687 38.000 -0.248 0.000 1.057 187 I HN 0.348 nan 8.210 nan 0.000 0.413 188 C N 3.352 122.621 119.300 -0.052 0.000 2.629 188 C HA 0.295 4.755 4.460 -0.000 0.000 0.410 188 C C 1.188 176.211 174.990 0.055 0.000 1.339 188 C CA -0.491 58.535 59.018 0.013 0.000 1.810 188 C CB -0.896 26.846 27.740 0.004 0.000 2.549 188 C HN 0.489 nan 8.230 nan 0.000 0.589 189 S N 5.396 121.153 115.700 0.095 0.000 2.558 189 S HA 0.030 4.500 4.470 -0.000 0.000 0.288 189 S C 1.371 176.055 174.600 0.139 0.000 1.318 189 S CA -0.207 58.059 58.200 0.109 0.000 1.056 189 S CB 0.521 63.817 63.200 0.159 0.000 0.853 189 S HN 0.925 nan 8.310 nan 0.000 0.505 190 R N 1.304 121.808 120.500 0.007 0.000 2.083 190 R HA -0.163 4.177 4.340 -0.000 0.000 0.237 190 R C 1.136 177.510 176.300 0.122 0.000 1.137 190 R CA 1.736 57.848 56.100 0.020 0.000 0.951 190 R CB -0.369 29.905 30.300 -0.043 0.000 0.851 190 R HN 0.741 nan 8.270 nan 0.000 0.434 191 Y N -0.814 119.460 120.300 -0.042 0.000 2.403 191 Y HA -0.161 4.389 4.550 -0.000 0.000 0.291 191 Y C 1.121 176.790 175.900 -0.385 0.000 1.143 191 Y CA 0.577 58.507 58.100 -0.284 0.000 1.257 191 Y CB -0.422 37.700 38.460 -0.563 0.000 0.984 191 Y HN 0.178 nan 8.280 nan 0.000 0.550 192 Y N -0.989 119.503 120.300 0.319 0.000 2.555 192 Y HA 0.275 4.825 4.550 -0.000 0.000 0.259 192 Y C 0.747 176.846 175.900 0.331 0.000 1.179 192 Y CA -0.861 57.425 58.100 0.309 0.000 1.230 192 Y CB 0.029 38.603 38.460 0.189 0.000 1.146 192 Y HN -0.270 nan 8.280 nan 0.000 0.526 193 R N 1.640 122.309 120.500 0.283 0.000 2.316 193 R HA 0.452 4.792 4.340 -0.000 0.000 0.314 193 R C 0.367 176.554 176.300 -0.188 0.000 1.069 193 R CA -0.265 55.871 56.100 0.060 0.000 0.959 193 R CB 0.481 30.759 30.300 -0.037 0.000 0.987 193 R HN 0.238 nan 8.270 nan 0.000 0.446 194 A N 5.957 128.521 122.820 -0.426 0.000 2.466 194 A HA 0.127 4.447 4.320 -0.000 0.000 0.238 194 A C -1.499 175.576 177.584 -0.849 0.000 1.074 194 A CA -1.154 50.240 52.037 -1.071 0.000 0.774 194 A CB 0.074 18.717 19.000 -0.595 0.000 1.015 194 A HN 0.571 nan 8.150 nan 0.000 0.498 195 P HA -0.258 nan 4.420 nan 0.000 0.216 195 P C 1.384 178.340 177.300 -0.574 0.000 1.157 195 P CA 1.867 64.510 63.100 -0.762 0.000 0.880 195 P CB 0.027 31.450 31.700 -0.463 0.000 0.791 196 E N 0.021 120.071 120.200 -0.251 0.000 2.209 196 E HA -0.168 4.182 4.350 -0.000 0.000 0.196 196 E C 1.875 178.409 176.600 -0.111 0.000 0.993 196 E CA 1.230 57.620 56.400 -0.017 0.000 0.819 196 E CB -1.244 28.474 29.700 0.030 0.000 0.745 196 E HN 0.308 nan 8.360 nan 0.000 0.477 197 L N 0.265 121.312 121.223 -0.293 0.000 2.209 197 L HA 0.038 4.377 4.340 -0.000 0.000 0.207 197 L C 2.720 179.460 176.870 -0.216 0.000 1.094 197 L CA 0.492 55.163 54.840 -0.281 0.000 0.790 197 L CB -0.287 41.560 42.059 -0.354 0.000 0.932 197 L HN 0.020 nan 8.230 nan 0.000 0.447 198 I N -0.660 119.701 120.570 -0.349 0.000 2.361 198 I HA -0.270 3.899 4.170 -0.000 0.000 0.251 198 I C 1.957 177.922 176.117 -0.252 0.000 1.133 198 I CA 1.333 62.420 61.300 -0.354 0.000 1.413 198 I CB -0.155 37.523 38.000 -0.536 0.000 1.073 198 I HN 0.129 nan 8.210 nan 0.000 0.424 199 F N 0.772 120.687 119.950 -0.059 0.000 2.661 199 F HA 0.193 4.720 4.527 -0.000 0.000 0.298 199 F C 1.946 177.751 175.800 0.009 0.000 1.137 199 F CA 0.514 58.504 58.000 -0.018 0.000 1.454 199 F CB -0.907 38.085 39.000 -0.013 0.000 1.103 199 F HN 0.181 nan 8.300 nan 0.000 0.577 200 G N 0.508 109.390 108.800 0.136 0.000 2.137 200 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.237 200 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.237 200 G C -0.062 174.920 174.900 0.138 0.000 1.002 200 G CA -0.286 44.881 45.100 0.113 0.000 0.702 200 G HN 0.286 nan 8.290 nan 0.000 0.515 201 N N 0.858 119.658 118.700 0.167 0.000 2.411 201 N HA 0.195 4.935 4.740 -0.000 0.000 0.261 201 N C 1.627 177.267 175.510 0.216 0.000 1.248 201 N CA 0.163 53.328 53.050 0.192 0.000 0.885 201 N CB 0.637 39.259 38.487 0.226 0.000 1.062 201 N HN 0.409 nan 8.380 nan 0.000 0.471 202 Q N 1.092 120.959 119.800 0.112 0.000 2.245 202 Q HA -0.020 4.320 4.340 -0.000 0.000 0.201 202 Q C -0.184 175.642 176.000 -0.291 0.000 0.955 202 Q CA 1.173 56.947 55.803 -0.048 0.000 0.870 202 Q CB 0.147 28.811 28.738 -0.123 0.000 0.945 202 Q HN 0.595 nan 8.270 nan 0.000 0.461 203 H N -0.007 119.064 119.070 0.002 0.000 2.481 203 H HA 0.372 4.928 4.556 -0.000 0.000 0.333 203 H C -0.690 174.647 175.328 0.015 0.000 1.066 203 H CA -0.470 55.513 56.048 -0.109 0.000 1.209 203 H CB 0.826 30.551 29.762 -0.061 0.000 1.445 203 H HN 0.024 nan 8.280 nan 0.000 0.488 204 Y N -0.418 119.934 120.300 0.086 0.000 2.840 204 Y HA 0.570 5.120 4.550 -0.000 0.000 0.324 204 Y C -0.211 175.704 175.900 0.026 0.000 1.378 204 Y CA -1.167 56.960 58.100 0.045 0.000 1.077 204 Y CB 0.767 39.234 38.460 0.010 0.000 1.361 204 Y HN 0.497 nan 8.280 nan 0.000 0.459 205 T N -3.750 110.970 114.554 0.277 0.000 2.773 205 T HA 0.323 4.673 4.350 -0.000 0.000 0.278 205 T C 0.802 175.561 174.700 0.098 0.000 1.011 205 T CA -0.147 62.023 62.100 0.118 0.000 1.014 205 T CB 0.942 69.847 68.868 0.062 0.000 1.293 205 T HN 1.037 nan 8.240 nan 0.000 0.554 206 T N -1.252 113.252 114.554 -0.082 0.000 2.897 206 T HA -0.051 4.298 4.350 -0.000 0.000 0.271 206 T C 2.268 176.861 174.700 -0.178 0.000 1.084 206 T CA 1.088 62.986 62.100 -0.337 0.000 1.123 206 T CB -1.059 67.253 68.868 -0.927 0.000 0.865 206 T HN 0.924 nan 8.240 nan 0.000 0.496 207 A N 1.804 124.608 122.820 -0.026 0.000 2.139 207 A HA 0.014 4.334 4.320 -0.000 0.000 0.221 207 A C 2.629 180.294 177.584 0.135 0.000 1.159 207 A CA 1.613 53.703 52.037 0.088 0.000 0.662 207 A CB -1.164 17.895 19.000 0.098 0.000 0.796 207 A HN 0.867 nan 8.150 nan 0.000 0.463 208 V N -2.701 117.270 119.914 0.096 0.000 2.759 208 V HA -0.158 3.962 4.120 -0.000 0.000 0.256 208 V C 1.532 177.730 176.094 0.172 0.000 1.080 208 V CA 2.313 64.657 62.300 0.074 0.000 1.101 208 V CB -0.575 31.206 31.823 -0.071 0.000 0.698 208 V HN 0.384 nan 8.190 nan 0.000 0.477 209 D N 0.599 121.113 120.400 0.191 0.000 2.213 209 D HA 0.116 4.755 4.640 -0.000 0.000 0.205 209 D C 2.108 178.528 176.300 0.201 0.000 0.961 209 D CA 1.345 55.472 54.000 0.212 0.000 0.853 209 D CB -0.025 40.962 40.800 0.311 0.000 0.967 209 D HN 0.517 nan 8.370 nan 0.000 0.496 210 I N 0.402 121.112 120.570 0.234 0.000 2.208 210 I HA -0.229 3.940 4.170 -0.000 0.000 0.245 210 I C 2.499 178.735 176.117 0.199 0.000 1.097 210 I CA 0.847 62.255 61.300 0.179 0.000 1.363 210 I CB -0.153 37.955 38.000 0.179 0.000 1.051 210 I HN 0.187 nan 8.210 nan 0.000 0.413 211 W N 1.814 123.162 121.300 0.079 0.000 2.355 211 W HA -0.227 4.433 4.660 -0.000 0.000 0.309 211 W C 2.586 179.178 176.519 0.123 0.000 1.206 211 W CA 1.890 59.291 57.345 0.093 0.000 1.284 211 W CB -0.265 29.237 29.460 0.070 0.000 1.145 211 W HN 0.092 nan 8.180 nan 0.000 0.502 212 S N 0.714 116.606 115.700 0.320 0.000 2.359 212 S HA -0.208 4.262 4.470 -0.000 0.000 0.224 212 S C 1.832 176.491 174.600 0.099 0.000 1.035 212 S CA 1.813 60.163 58.200 0.249 0.000 1.018 212 S CB -0.820 62.486 63.200 0.177 0.000 0.876 212 S HN 0.123 nan 8.310 nan 0.000 0.448 213 V N 1.585 121.519 119.914 0.034 0.000 2.332 213 V HA -0.174 3.946 4.120 -0.000 0.000 0.248 213 V C 2.596 178.683 176.094 -0.010 0.000 1.055 213 V CA 1.946 64.237 62.300 -0.016 0.000 1.038 213 V CB -1.479 30.317 31.823 -0.045 0.000 0.651 213 V HN 0.604 nan 8.190 nan 0.000 0.450 214 G N -1.447 107.320 108.800 -0.054 0.000 2.442 214 G HA2 -0.279 3.680 3.960 -0.000 0.000 0.219 214 G HA3 -0.279 3.680 3.960 -0.000 0.000 0.219 214 G C 1.700 176.509 174.900 -0.152 0.000 1.141 214 G CA 1.318 46.353 45.100 -0.109 0.000 0.763 214 G HN 0.547 nan 8.290 nan 0.000 0.554 215 C N 0.087 119.284 119.300 -0.173 0.000 2.435 215 C HA 0.156 4.616 4.460 -0.000 0.000 0.279 215 C C 2.808 177.816 174.990 0.029 0.000 1.321 215 C CA 0.237 59.182 59.018 -0.122 0.000 1.752 215 C CB -0.831 26.929 27.740 0.033 0.000 1.959 215 C HN 0.473 nan 8.230 nan 0.000 0.500 216 I N -0.387 120.244 120.570 0.101 0.000 2.333 216 I HA -0.124 4.046 4.170 -0.000 0.000 0.246 216 I C 2.386 178.575 176.117 0.120 0.000 1.106 216 I CA 1.115 62.483 61.300 0.114 0.000 1.411 216 I CB -0.541 37.489 38.000 0.049 0.000 1.082 216 I HN 0.192 nan 8.210 nan 0.000 0.420 217 F N 2.377 122.271 119.950 -0.093 0.000 2.063 217 F HA -0.331 4.196 4.527 -0.000 0.000 0.298 217 F C 2.481 178.170 175.800 -0.186 0.000 1.109 217 F CA 1.531 59.447 58.000 -0.140 0.000 1.212 217 F CB -0.835 38.039 39.000 -0.210 0.000 0.973 217 F HN 0.052 nan 8.300 nan 0.000 0.480 218 A N -0.524 122.154 122.820 -0.237 0.000 1.933 218 A HA -0.232 4.088 4.320 -0.000 0.000 0.218 218 A C 2.249 179.778 177.584 -0.092 0.000 1.175 218 A CA 1.712 53.584 52.037 -0.276 0.000 0.628 218 A CB -0.959 17.865 19.000 -0.294 0.000 0.814 218 A HN 0.577 nan 8.150 nan 0.000 0.444 219 E N -0.612 119.548 120.200 -0.067 0.000 2.072 219 E HA -0.145 4.205 4.350 -0.000 0.000 0.191 219 E C 2.010 178.600 176.600 -0.016 0.000 0.985 219 E CA 1.110 57.490 56.400 -0.033 0.000 0.801 219 E CB -0.205 29.523 29.700 0.047 0.000 0.750 219 E HN 0.633 nan 8.360 nan 0.000 0.452 220 M N -0.330 119.292 119.600 0.037 0.000 2.202 220 M HA -0.180 4.299 4.480 -0.000 0.000 0.262 220 M C 1.991 178.336 176.300 0.075 0.000 1.063 220 M CA 1.391 56.754 55.300 0.105 0.000 1.097 220 M CB -0.038 32.663 32.600 0.169 0.000 1.382 220 M HN 0.272 nan 8.290 nan 0.000 0.413 221 M N -1.497 118.042 119.600 -0.103 0.000 2.492 221 M HA 0.012 4.491 4.480 -0.000 0.000 0.255 221 M C 1.618 177.949 176.300 0.051 0.000 1.139 221 M CA 0.438 55.624 55.300 -0.190 0.000 1.096 221 M CB 0.242 32.353 32.600 -0.814 0.000 1.360 221 M HN 0.224 nan 8.290 nan 0.000 0.480 222 L N -0.298 120.960 121.223 0.058 0.000 2.388 222 L HA 0.397 4.737 4.340 -0.000 0.000 0.209 222 L C 1.296 177.915 176.870 -0.418 0.000 1.061 222 L CA 1.670 56.538 54.840 0.048 0.000 0.834 222 L CB 0.001 42.088 42.059 0.048 0.000 1.029 222 L HN 0.418 nan 8.230 nan 0.000 0.473 223 G N -0.208 108.100 108.800 -0.819 0.000 2.141 223 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.242 223 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.242 223 G C 0.097 174.677 174.900 -0.533 0.000 0.982 223 G CA 0.467 44.725 45.100 -1.403 0.000 0.662 223 G HN 0.617 nan 8.290 nan 0.000 0.527 224 E N -1.435 118.587 120.200 -0.298 0.000 2.437 224 E HA 0.583 4.933 4.350 -0.000 0.000 0.280 224 E C -3.373 173.149 176.600 -0.129 0.000 1.044 224 E CA -2.420 53.890 56.400 -0.151 0.000 0.826 224 E CB 1.089 30.712 29.700 -0.128 0.000 1.358 224 E HN 0.030 nan 8.360 nan 0.000 0.459 225 P HA 0.047 nan 4.420 nan 0.000 0.268 225 P C 0.266 177.381 177.300 -0.309 0.000 1.204 225 P CA -0.225 62.766 63.100 -0.181 0.000 0.768 225 P CB 0.437 32.003 31.700 -0.225 0.000 0.842 226 I N 3.255 123.589 120.570 -0.394 0.000 2.353 226 I HA -0.002 4.168 4.170 -0.000 0.000 0.248 226 I C 0.175 175.944 176.117 -0.581 0.000 1.119 226 I CA 1.231 62.187 61.300 -0.575 0.000 1.417 226 I CB -0.227 37.287 38.000 -0.810 0.000 1.078 226 I HN 0.094 nan 8.210 nan 0.000 0.421 227 F N 2.344 122.173 119.950 -0.202 0.000 2.366 227 F HA 0.512 5.039 4.527 -0.000 0.000 0.366 227 F C 0.265 175.861 175.800 -0.340 0.000 1.096 227 F CA -0.808 57.090 58.000 -0.170 0.000 1.060 227 F CB 0.453 39.431 39.000 -0.036 0.000 1.282 227 F HN -0.255 nan 8.300 nan 0.000 0.450 228 R N 2.003 122.352 120.500 -0.251 0.000 2.423 228 R HA 0.399 4.739 4.340 -0.000 0.000 0.293 228 R C 0.359 176.569 176.300 -0.151 0.000 1.196 228 R CA -0.544 55.185 56.100 -0.619 0.000 1.262 228 R CB 1.178 31.055 30.300 -0.705 0.000 1.116 228 R HN 0.777 nan 8.270 nan 0.000 0.566 229 G N 0.645 109.491 108.800 0.076 0.000 2.415 229 G HA2 0.024 3.984 3.960 -0.000 0.000 0.269 229 G HA3 0.024 3.984 3.960 -0.000 0.000 0.269 229 G C 0.191 175.206 174.900 0.192 0.000 1.209 229 G CA -0.414 44.763 45.100 0.128 0.000 0.835 229 G HN 0.384 nan 8.290 nan 0.000 0.534 230 D N -0.079 120.380 120.400 0.099 0.000 2.347 230 D HA 0.063 4.703 4.640 -0.000 0.000 0.213 230 D C 0.663 176.998 176.300 0.059 0.000 0.985 230 D CA 0.597 54.648 54.000 0.086 0.000 0.879 230 D CB 0.326 41.149 40.800 0.039 0.000 0.919 230 D HN 0.678 nan 8.370 nan 0.000 0.526 231 N N -2.693 116.037 118.700 0.051 0.000 2.934 231 N HA 0.225 4.965 4.740 -0.000 0.000 0.253 231 N C 0.174 175.702 175.510 0.031 0.000 1.466 231 N CA -0.659 52.409 53.050 0.031 0.000 0.858 231 N CB 0.788 39.283 38.487 0.014 0.000 1.459 231 N HN -0.419 nan 8.380 nan 0.000 0.532 232 S N -0.676 115.034 115.700 0.016 0.000 2.368 232 S HA -0.142 4.328 4.470 -0.000 0.000 0.225 232 S C 1.804 176.401 174.600 -0.005 0.000 1.030 232 S CA 1.498 59.697 58.200 -0.001 0.000 0.999 232 S CB -0.725 62.472 63.200 -0.005 0.000 0.844 232 S HN 0.661 nan 8.310 nan 0.000 0.459 233 A N 1.259 124.087 122.820 0.014 0.000 1.877 233 A HA 0.058 4.377 4.320 -0.000 0.000 0.216 233 A C 2.331 179.948 177.584 0.056 0.000 1.186 233 A CA 1.757 53.816 52.037 0.037 0.000 0.620 233 A CB -1.401 17.623 19.000 0.040 0.000 0.822 233 A HN 0.529 nan 8.150 nan 0.000 0.443 234 G N -1.104 107.716 108.800 0.034 0.000 2.432 234 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.219 234 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.219 234 G C 1.587 176.530 174.900 0.072 0.000 1.135 234 G CA 1.302 46.422 45.100 0.032 0.000 0.767 234 G HN 0.540 nan 8.290 nan 0.000 0.550 235 Q N -0.289 119.541 119.800 0.049 0.000 2.119 235 Q HA 0.022 4.362 4.340 -0.000 0.000 0.201 235 Q C 2.316 178.295 176.000 -0.036 0.000 0.972 235 Q CA 0.923 56.748 55.803 0.037 0.000 0.847 235 Q CB -0.435 28.322 28.738 0.032 0.000 0.903 235 Q HN 0.384 nan 8.270 nan 0.000 0.433 236 L N -0.058 121.131 121.223 -0.058 0.000 2.056 236 L HA -0.146 4.193 4.340 -0.000 0.000 0.207 236 L C 2.359 179.207 176.870 -0.037 0.000 1.078 236 L CA 2.006 56.779 54.840 -0.111 0.000 0.749 236 L CB -0.871 41.120 42.059 -0.113 0.000 0.901 236 L HN 0.479 nan 8.230 nan 0.000 0.433 237 H N -0.129 118.920 119.070 -0.036 0.000 2.319 237 H HA -0.181 4.375 4.556 -0.000 0.000 0.297 237 H C 1.870 177.187 175.328 -0.018 0.000 1.097 237 H CA 2.104 58.154 56.048 0.003 0.000 1.285 237 H CB 0.270 30.048 29.762 0.026 0.000 1.368 237 H HN 0.392 nan 8.280 nan 0.000 0.495 238 E N 0.483 120.781 120.200 0.164 0.000 2.106 238 E HA -0.102 4.248 4.350 -0.000 0.000 0.192 238 E C 2.704 179.298 176.600 -0.010 0.000 0.984 238 E CA 0.700 57.177 56.400 0.129 0.000 0.806 238 E CB -0.204 29.602 29.700 0.178 0.000 0.750 238 E HN 0.588 nan 8.360 nan 0.000 0.458 239 I N 0.515 120.908 120.570 -0.295 0.000 2.179 239 I HA -0.242 3.928 4.170 -0.000 0.000 0.242 239 I C 2.450 178.410 176.117 -0.262 0.000 1.088 239 I CA 0.781 61.676 61.300 -0.674 0.000 1.357 239 I CB -0.340 37.260 38.000 -0.667 0.000 1.051 239 I HN -0.080 nan 8.210 nan 0.000 0.409 240 V N 0.758 120.587 119.914 -0.140 0.000 2.343 240 V HA -0.298 3.822 4.120 -0.000 0.000 0.247 240 V C 2.620 178.658 176.094 -0.094 0.000 1.051 240 V CA 1.916 64.176 62.300 -0.066 0.000 1.036 240 V CB -0.828 30.919 31.823 -0.126 0.000 0.654 240 V HN 0.413 nan 8.190 nan 0.000 0.451 241 R N -0.416 119.998 120.500 -0.144 0.000 2.133 241 R HA -0.191 4.149 4.340 -0.000 0.000 0.247 241 R C 1.982 178.222 176.300 -0.100 0.000 1.151 241 R CA 2.101 58.125 56.100 -0.126 0.000 0.971 241 R CB -0.146 30.101 30.300 -0.089 0.000 0.866 241 R HN 0.448 nan 8.270 nan 0.000 0.447 242 V N -0.132 119.732 119.914 -0.083 0.000 2.521 242 V HA -0.050 4.069 4.120 -0.000 0.000 0.239 242 V C 1.963 177.916 176.094 -0.235 0.000 1.053 242 V CA 0.871 63.073 62.300 -0.163 0.000 1.073 242 V CB -0.023 31.771 31.823 -0.047 0.000 0.746 242 V HN 0.264 nan 8.190 nan 0.000 0.476 243 L N 0.358 121.494 121.223 -0.147 0.000 2.554 243 L HA 0.386 4.725 4.340 -0.000 0.000 0.226 243 L C 1.182 178.062 176.870 0.018 0.000 1.137 243 L CA 0.770 55.539 54.840 -0.117 0.000 0.863 243 L CB -0.805 41.145 42.059 -0.181 0.000 0.985 243 L HN 0.565 nan 8.230 nan 0.000 0.451 244 G N -0.419 108.386 108.800 0.008 0.000 2.829 244 G HA2 -0.282 3.677 3.960 -0.000 0.000 0.628 244 G HA3 -0.282 3.677 3.960 -0.000 0.000 0.628 244 G C -0.208 174.739 174.900 0.079 0.000 1.412 244 G CA -0.563 44.553 45.100 0.027 0.000 0.864 244 G HN 0.145 nan 8.290 nan 0.000 0.544 245 C N 3.229 122.545 119.300 0.028 0.000 2.538 245 C HA 0.464 4.924 4.460 -0.000 0.000 0.408 245 C C -0.565 174.354 174.990 -0.119 0.000 1.421 245 C CA -0.340 58.672 59.018 -0.010 0.000 1.642 245 C CB -0.488 27.280 27.740 0.046 0.000 2.553 245 C HN 0.762 nan 8.230 nan 0.000 0.604 246 P HA 0.207 nan 4.420 nan 0.000 0.274 246 P C -0.364 176.780 177.300 -0.260 0.000 1.231 246 P CA 0.005 62.731 63.100 -0.624 0.000 0.790 246 P CB 0.681 31.775 31.700 -1.011 0.000 0.951 247 S N 1.406 116.993 115.700 -0.187 0.000 2.589 247 S HA 0.084 4.554 4.470 -0.000 0.000 0.265 247 S C 1.415 175.966 174.600 -0.083 0.000 1.342 247 S CA -0.418 57.731 58.200 -0.084 0.000 1.005 247 S CB 0.645 63.822 63.200 -0.038 0.000 0.909 247 S HN 0.545 nan 8.310 nan 0.000 0.555 248 R N 0.535 121.008 120.500 -0.046 0.000 2.096 248 R HA -0.142 4.198 4.340 -0.000 0.000 0.235 248 R C 2.282 178.552 176.300 -0.050 0.000 1.127 248 R CA 1.731 57.806 56.100 -0.042 0.000 0.968 248 R CB -0.478 29.806 30.300 -0.026 0.000 0.861 248 R HN 0.951 nan 8.270 nan 0.000 0.440 249 E N -0.040 120.137 120.200 -0.039 0.000 2.085 249 E HA -0.176 4.173 4.350 -0.000 0.000 0.194 249 E C 1.837 178.410 176.600 -0.044 0.000 0.994 249 E CA 1.668 58.049 56.400 -0.030 0.000 0.801 249 E CB 0.081 29.776 29.700 -0.008 0.000 0.743 249 E HN 0.214 nan 8.360 nan 0.000 0.453 250 V N 1.431 121.307 119.914 -0.063 0.000 2.255 250 V HA -0.290 3.830 4.120 -0.000 0.000 0.247 250 V C 2.530 178.549 176.094 -0.125 0.000 1.051 250 V CA 1.741 63.994 62.300 -0.079 0.000 1.018 250 V CB -0.498 31.226 31.823 -0.165 0.000 0.641 250 V HN 0.349 nan 8.190 nan 0.000 0.445 251 L N -0.809 120.318 121.223 -0.160 0.000 2.046 251 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 251 L C 2.795 179.562 176.870 -0.172 0.000 1.077 251 L CA 1.591 56.306 54.840 -0.208 0.000 0.747 251 L CB -0.660 41.322 42.059 -0.129 0.000 0.896 251 L HN 0.232 nan 8.230 nan 0.000 0.432 252 R N 0.378 120.813 120.500 -0.108 0.000 2.103 252 R HA -0.193 4.147 4.340 -0.000 0.000 0.242 252 R C 2.237 178.489 176.300 -0.081 0.000 1.142 252 R CA 1.563 57.612 56.100 -0.086 0.000 0.960 252 R CB -0.160 30.107 30.300 -0.056 0.000 0.858 252 R HN 0.382 nan 8.270 nan 0.000 0.439 253 K N -0.247 120.112 120.400 -0.068 0.000 2.243 253 K HA 0.058 4.378 4.320 -0.000 0.000 0.201 253 K C 1.767 178.344 176.600 -0.038 0.000 1.051 253 K CA 0.669 56.934 56.287 -0.037 0.000 0.970 253 K CB 0.373 32.869 32.500 -0.006 0.000 0.755 253 K HN 0.164 nan 8.250 nan 0.000 0.465 254 L N -0.862 120.302 121.223 -0.098 0.000 2.685 254 L HA 0.165 4.505 4.340 -0.000 0.000 0.235 254 L C 0.427 177.092 176.870 -0.341 0.000 1.070 254 L CA 0.076 54.859 54.840 -0.094 0.000 0.888 254 L CB 0.422 42.519 42.059 0.062 0.000 1.203 254 L HN -0.002 nan 8.230 nan 0.000 0.499 255 N N -0.379 118.031 118.700 -0.482 0.000 2.687 255 N HA 0.196 4.936 4.740 -0.000 0.000 0.275 255 N C -2.130 173.240 175.510 -0.234 0.000 1.789 255 N CA -1.417 51.349 53.050 -0.474 0.000 0.806 255 N CB 0.857 38.759 38.487 -0.975 0.000 1.256 255 N HN -0.215 nan 8.380 nan 0.000 0.500 256 P HA -0.103 nan 4.420 nan 0.000 0.218 256 P C 0.712 177.898 177.300 -0.190 0.000 1.146 256 P CA 1.302 64.318 63.100 -0.141 0.000 0.820 256 P CB 0.364 32.005 31.700 -0.099 0.000 0.778 257 S N -2.464 113.056 115.700 -0.300 0.000 2.528 257 S HA -0.008 4.462 4.470 -0.000 0.000 0.219 257 S C 0.591 174.720 174.600 -0.785 0.000 0.985 257 S CA 0.423 58.290 58.200 -0.556 0.000 0.914 257 S CB -0.489 62.282 63.200 -0.715 0.000 0.776 257 S HN 0.351 nan 8.310 nan 0.000 0.526 258 H N 0.993 120.018 119.070 -0.075 0.000 2.429 258 H HA 0.246 4.801 4.556 -0.000 0.000 0.231 258 H C 0.373 175.673 175.328 -0.046 0.000 1.416 258 H CA -0.076 55.942 56.048 -0.050 0.000 1.443 258 H CB -0.167 29.581 29.762 -0.022 0.000 1.591 258 H HN 0.283 nan 8.280 nan 0.000 0.507 259 T N -3.047 111.508 114.554 0.001 0.000 3.069 259 T HA -0.044 4.305 4.350 -0.000 0.000 0.252 259 T C 0.554 175.259 174.700 0.009 0.000 1.053 259 T CA -0.398 61.698 62.100 -0.008 0.000 0.964 259 T CB 0.234 69.073 68.868 -0.048 0.000 1.005 259 T HN 0.108 nan 8.240 nan 0.000 0.532 260 D N 2.910 123.311 120.400 0.001 0.000 2.368 260 D HA 0.044 4.684 4.640 -0.000 0.000 0.268 260 D C 1.582 177.856 176.300 -0.043 0.000 1.298 260 D CA -0.049 53.932 54.000 -0.033 0.000 0.938 260 D CB 1.218 41.984 40.800 -0.058 0.000 1.101 260 D HN 0.221 nan 8.370 nan 0.000 0.509 261 V N 1.303 121.216 119.914 -0.003 0.000 3.041 261 V HA -0.079 4.041 4.120 -0.000 0.000 0.260 261 V C 1.340 177.425 176.094 -0.014 0.000 1.105 261 V CA 0.920 63.252 62.300 0.053 0.000 1.125 261 V CB -0.159 31.692 31.823 0.046 0.000 0.730 261 V HN 0.254 nan 8.190 nan 0.000 0.479 262 D N 1.002 121.362 120.400 -0.067 0.000 2.182 262 D HA -0.114 4.526 4.640 -0.000 0.000 0.201 262 D C 1.912 178.130 176.300 -0.138 0.000 0.986 262 D CA 1.342 55.296 54.000 -0.077 0.000 0.847 262 D CB -0.191 40.569 40.800 -0.067 0.000 0.942 262 D HN 0.449 nan 8.370 nan 0.000 0.467 263 L N -0.222 120.829 121.223 -0.286 0.000 2.131 263 L HA -0.156 4.184 4.340 -0.000 0.000 0.210 263 L C 0.606 177.240 176.870 -0.394 0.000 1.092 263 L CA 1.114 55.705 54.840 -0.416 0.000 0.759 263 L CB -0.613 41.066 42.059 -0.633 0.000 0.903 263 L HN 0.094 nan 8.230 nan 0.000 0.435 264 Y N -1.097 119.188 120.300 -0.025 0.000 2.812 264 Y HA 0.259 4.809 4.550 -0.000 0.000 0.354 264 Y C 0.692 176.566 175.900 -0.044 0.000 1.276 264 Y CA -1.297 56.779 58.100 -0.040 0.000 1.639 264 Y CB -1.056 37.377 38.460 -0.045 0.000 1.741 264 Y HN -0.001 nan 8.280 nan 0.000 0.479 265 N N 1.866 120.595 118.700 0.047 0.000 3.050 265 N HA 0.047 4.786 4.740 -0.000 0.000 0.289 265 N C -0.751 174.766 175.510 0.011 0.000 1.209 265 N CA 0.049 53.110 53.050 0.019 0.000 1.154 265 N CB 0.077 38.561 38.487 -0.005 0.000 1.444 265 N HN 0.267 nan 8.380 nan 0.000 0.529 266 S N 1.260 116.970 115.700 0.017 0.000 2.571 266 S HA 0.294 4.763 4.470 -0.000 0.000 0.284 266 S C 0.693 175.285 174.600 -0.013 0.000 1.128 266 S CA -0.851 57.342 58.200 -0.011 0.000 0.970 266 S CB 0.748 63.929 63.200 -0.031 0.000 1.039 266 S HN 0.541 nan 8.310 nan 0.000 0.485 267 K N 2.967 123.350 120.400 -0.028 0.000 2.426 267 K HA 0.520 4.840 4.320 -0.000 0.000 0.193 267 K C 1.042 177.607 176.600 -0.058 0.000 1.028 267 K CA 0.279 56.547 56.287 -0.033 0.000 1.047 267 K CB -0.347 32.133 32.500 -0.033 0.000 0.821 267 K HN 1.134 nan 8.250 nan 0.000 0.513 268 G N 0.956 109.710 108.800 -0.077 0.000 2.757 268 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.638 268 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.638 268 G C -0.945 173.859 174.900 -0.159 0.000 1.344 268 G CA -0.472 44.551 45.100 -0.128 0.000 0.855 268 G HN 0.194 nan 8.290 nan 0.000 0.537 269 I N 1.975 122.402 120.570 -0.238 0.000 2.498 269 I HA 0.407 4.577 4.170 -0.000 0.000 0.290 269 I C -1.891 173.998 176.117 -0.379 0.000 1.032 269 I CA -2.106 59.044 61.300 -0.250 0.000 1.073 269 I CB 2.566 40.428 38.000 -0.229 0.000 1.251 269 I HN 0.428 nan 8.210 nan 0.000 0.426 270 P HA 0.030 nan 4.420 nan 0.000 0.271 270 P C 0.238 177.332 177.300 -0.342 0.000 1.218 270 P CA -0.077 62.830 63.100 -0.320 0.000 0.780 270 P CB 0.645 32.261 31.700 -0.141 0.000 0.901 271 W N 1.070 122.196 121.300 -0.290 0.000 2.342 271 W HA -0.213 4.447 4.660 -0.000 0.000 0.297 271 W C 2.685 178.863 176.519 -0.569 0.000 1.213 271 W CA 1.351 58.364 57.345 -0.553 0.000 1.251 271 W CB -0.912 28.108 29.460 -0.733 0.000 1.136 271 W HN 0.395 nan 8.180 nan 0.000 0.526 272 S N 0.182 115.821 115.700 -0.103 0.000 2.419 272 S HA -0.204 4.266 4.470 -0.000 0.000 0.235 272 S C 1.497 176.122 174.600 0.043 0.000 1.019 272 S CA 1.502 59.764 58.200 0.103 0.000 0.982 272 S CB -0.571 62.751 63.200 0.204 0.000 0.789 272 S HN 0.255 nan 8.310 nan 0.000 0.490 273 N N 0.940 119.607 118.700 -0.055 0.000 2.415 273 N HA 0.163 4.903 4.740 -0.000 0.000 0.176 273 N C 1.605 177.033 175.510 -0.138 0.000 1.042 273 N CA 0.798 53.803 53.050 -0.075 0.000 0.902 273 N CB -0.231 38.202 38.487 -0.090 0.000 0.986 273 N HN 0.353 nan 8.380 nan 0.000 0.447 274 V N 0.247 120.006 119.914 -0.258 0.000 2.323 274 V HA -0.089 4.031 4.120 -0.000 0.000 0.244 274 V C 0.795 176.638 176.094 -0.420 0.000 1.041 274 V CA 1.217 63.260 62.300 -0.428 0.000 1.025 274 V CB -0.505 30.912 31.823 -0.678 0.000 0.656 274 V HN 0.085 nan 8.190 nan 0.000 0.451 275 F N 0.522 120.454 119.950 -0.029 0.000 2.873 275 F HA 0.276 4.802 4.527 -0.000 0.000 0.289 275 F C 1.947 177.781 175.800 0.058 0.000 1.206 275 F CA -0.273 57.740 58.000 0.022 0.000 1.401 275 F CB -1.003 38.026 39.000 0.048 0.000 0.996 275 F HN -0.076 nan 8.300 nan 0.000 0.511 276 S N 0.369 116.133 115.700 0.108 0.000 2.359 276 S HA -0.218 4.251 4.470 -0.000 0.000 0.222 276 S C 1.623 176.255 174.600 0.053 0.000 1.038 276 S CA 1.937 60.179 58.200 0.070 0.000 1.051 276 S CB -0.142 63.063 63.200 0.008 0.000 0.944 276 S HN 0.431 nan 8.310 nan 0.000 0.433 277 D N 0.165 120.567 120.400 0.004 0.000 2.269 277 D HA -0.014 4.626 4.640 -0.000 0.000 0.208 277 D C 0.233 176.340 176.300 -0.323 0.000 0.963 277 D CA 0.941 54.849 54.000 -0.154 0.000 0.864 277 D CB -0.179 40.498 40.800 -0.204 0.000 0.936 277 D HN 0.526 nan 8.370 nan 0.000 0.505 278 H N -0.661 118.491 119.070 0.136 0.000 2.386 278 H HA 0.453 5.009 4.556 -0.000 0.000 0.232 278 H C 0.162 175.557 175.328 0.111 0.000 1.416 278 H CA -0.279 55.844 56.048 0.126 0.000 1.285 278 H CB 0.171 30.043 29.762 0.183 0.000 1.625 278 H HN -0.072 nan 8.280 nan 0.000 0.521 279 S N 2.058 117.849 115.700 0.151 0.000 2.525 279 S HA 0.219 4.689 4.470 -0.000 0.000 0.285 279 S C 0.363 175.014 174.600 0.085 0.000 1.283 279 S CA -0.007 58.273 58.200 0.134 0.000 1.072 279 S CB 0.298 63.555 63.200 0.094 0.000 0.867 279 S HN 0.305 nan 8.310 nan 0.000 0.492 280 L N 1.989 123.245 121.223 0.055 0.000 2.492 280 L HA 0.798 5.138 4.340 -0.000 0.000 0.263 280 L C 0.559 177.409 176.870 -0.033 0.000 1.062 280 L CA -0.145 54.685 54.840 -0.016 0.000 0.817 280 L CB 1.463 43.475 42.059 -0.077 0.000 1.441 280 L HN 0.535 nan 8.230 nan 0.000 0.493 281 K N 0.356 120.724 120.400 -0.054 0.000 2.665 281 K HA 0.196 4.516 4.320 -0.000 0.000 0.194 281 K C -0.500 176.060 176.600 -0.066 0.000 1.135 281 K CA 0.125 56.379 56.287 -0.055 0.000 1.089 281 K CB 0.033 32.519 32.500 -0.023 0.000 0.817 281 K HN 0.644 nan 8.250 nan 0.000 0.506 282 D N 0.040 120.391 120.400 -0.081 0.000 2.395 282 D HA 0.214 4.854 4.640 -0.000 0.000 0.226 282 D C 1.190 177.412 176.300 -0.129 0.000 1.146 282 D CA 0.259 54.220 54.000 -0.065 0.000 0.830 282 D CB 0.531 41.311 40.800 -0.033 0.000 0.958 282 D HN 0.205 nan 8.370 nan 0.000 0.501 283 A N 0.849 123.519 122.820 -0.250 0.000 1.930 283 A HA -0.174 4.145 4.320 -0.000 0.000 0.217 283 A C 2.092 179.259 177.584 -0.695 0.000 1.175 283 A CA 1.390 53.050 52.037 -0.627 0.000 0.627 283 A CB -0.423 18.209 19.000 -0.614 0.000 0.815 283 A HN 0.384 nan 8.150 nan 0.000 0.443 284 K N -0.167 120.066 120.400 -0.277 0.000 2.097 284 K HA -0.188 4.132 4.320 -0.000 0.000 0.206 284 K C 1.463 178.047 176.600 -0.025 0.000 1.049 284 K CA 1.834 58.067 56.287 -0.091 0.000 0.933 284 K CB -0.261 32.248 32.500 0.015 0.000 0.717 284 K HN 0.300 nan 8.250 nan 0.000 0.442 285 E N 1.093 121.293 120.200 -0.000 0.000 2.106 285 E HA -0.086 4.264 4.350 -0.000 0.000 0.192 285 E C 2.014 178.602 176.600 -0.020 0.000 0.984 285 E CA 1.515 57.996 56.400 0.134 0.000 0.806 285 E CB -0.265 29.572 29.700 0.229 0.000 0.750 285 E HN 0.514 nan 8.360 nan 0.000 0.458 286 A N 0.061 122.758 122.820 -0.205 0.000 1.898 286 A HA -0.163 4.156 4.320 -0.000 0.000 0.216 286 A C 1.675 179.080 177.584 -0.299 0.000 1.181 286 A CA 1.181 52.935 52.037 -0.472 0.000 0.620 286 A CB -0.676 18.035 19.000 -0.482 0.000 0.819 286 A HN 0.249 nan 8.150 nan 0.000 0.442 287 Y N -0.119 120.028 120.300 -0.255 0.000 2.314 287 Y HA -0.088 4.462 4.550 -0.000 0.000 0.293 287 Y C 2.111 177.969 175.900 -0.070 0.000 1.129 287 Y CA 0.533 58.497 58.100 -0.226 0.000 1.201 287 Y CB -1.175 37.318 38.460 0.054 0.000 0.999 287 Y HN 0.510 nan 8.280 nan 0.000 0.541 288 D N -0.152 120.340 120.400 0.154 0.000 2.097 288 D HA -0.172 4.468 4.640 -0.000 0.000 0.195 288 D C 2.155 178.487 176.300 0.052 0.000 0.989 288 D CA 0.842 54.948 54.000 0.177 0.000 0.827 288 D CB -0.145 40.809 40.800 0.257 0.000 0.966 288 D HN 0.121 nan 8.370 nan 0.000 0.456 289 L N 0.150 121.228 121.223 -0.240 0.000 2.046 289 L HA -0.022 4.317 4.340 -0.000 0.000 0.208 289 L C 2.033 178.813 176.870 -0.149 0.000 1.077 289 L CA 1.312 55.876 54.840 -0.460 0.000 0.747 289 L CB -0.941 40.583 42.059 -0.891 0.000 0.896 289 L HN 0.221 nan 8.230 nan 0.000 0.432 290 L N -0.904 120.261 121.223 -0.097 0.000 2.012 290 L HA -0.207 4.133 4.340 -0.000 0.000 0.210 290 L C 2.503 179.337 176.870 -0.060 0.000 1.073 290 L CA 2.163 56.897 54.840 -0.178 0.000 0.748 290 L CB -0.938 40.675 42.059 -0.743 0.000 0.891 290 L HN 0.292 nan 8.230 nan 0.000 0.431 291 S N -0.365 115.398 115.700 0.105 0.000 2.399 291 S HA -0.137 4.333 4.470 -0.000 0.000 0.231 291 S C 2.046 176.757 174.600 0.186 0.000 1.022 291 S CA 0.992 59.375 58.200 0.306 0.000 0.983 291 S CB -0.560 62.871 63.200 0.386 0.000 0.803 291 S HN 0.670 nan 8.310 nan 0.000 0.480 292 A N 0.855 123.750 122.820 0.125 0.000 2.015 292 A HA 0.065 4.385 4.320 -0.000 0.000 0.219 292 A C 1.995 179.644 177.584 0.108 0.000 1.163 292 A CA 0.998 53.108 52.037 0.121 0.000 0.646 292 A CB -0.399 18.669 19.000 0.113 0.000 0.806 292 A HN 0.473 nan 8.150 nan 0.000 0.448 293 L N -1.273 119.991 121.223 0.067 0.000 2.221 293 L HA 0.166 4.505 4.340 -0.000 0.000 0.202 293 L C 0.688 177.596 176.870 0.064 0.000 1.074 293 L CA 0.243 55.117 54.840 0.056 0.000 0.795 293 L CB -0.193 41.863 42.059 -0.005 0.000 0.960 293 L HN 0.175 nan 8.230 nan 0.000 0.458 294 L N 2.018 123.238 121.223 -0.005 0.000 2.480 294 L HA 0.159 4.499 4.340 -0.000 0.000 0.243 294 L C -0.230 176.742 176.870 0.171 0.000 1.315 294 L CA -0.138 54.627 54.840 -0.125 0.000 1.231 294 L CB -0.286 41.641 42.059 -0.219 0.000 1.444 294 L HN 0.249 nan 8.230 nan 0.000 0.409 295 Q N -0.264 119.725 119.800 0.315 0.000 2.245 295 Q HA 0.168 4.508 4.340 -0.000 0.000 0.256 295 Q C 0.295 176.512 176.000 0.361 0.000 0.942 295 Q CA -0.468 55.509 55.803 0.291 0.000 0.896 295 Q CB 1.834 30.716 28.738 0.240 0.000 1.272 295 Q HN 0.295 nan 8.270 nan 0.000 0.442 296 Y N 0.755 121.206 120.300 0.251 0.000 2.145 296 Y HA -0.146 4.403 4.550 -0.000 0.000 0.286 296 Y C 1.036 176.974 175.900 0.063 0.000 1.145 296 Y CA 0.911 59.073 58.100 0.104 0.000 1.148 296 Y CB 0.184 38.680 38.460 0.060 0.000 0.981 296 Y HN 0.416 nan 8.280 nan 0.000 0.507 297 L N 2.303 123.684 121.223 0.264 0.000 2.369 297 L HA 0.047 4.387 4.340 -0.000 0.000 0.279 297 L C -1.343 175.618 176.870 0.153 0.000 1.108 297 L CA -1.580 53.362 54.840 0.169 0.000 0.852 297 L CB 0.785 42.926 42.059 0.138 0.000 1.169 297 L HN 0.001 nan 8.230 nan 0.000 0.452 298 P HA -0.251 nan 4.420 nan 0.000 0.216 298 P C 1.143 178.514 177.300 0.118 0.000 1.157 298 P CA 1.288 64.457 63.100 0.115 0.000 0.880 298 P CB 0.047 31.802 31.700 0.091 0.000 0.791 299 E N 0.258 120.519 120.200 0.102 0.000 2.347 299 E HA -0.172 4.178 4.350 -0.000 0.000 0.196 299 E C 1.391 178.051 176.600 0.101 0.000 1.008 299 E CA 1.092 57.547 56.400 0.092 0.000 0.852 299 E CB -0.695 29.050 29.700 0.075 0.000 0.783 299 E HN 0.386 nan 8.360 nan 0.000 0.505 300 E N 0.765 121.035 120.200 0.118 0.000 2.400 300 E HA 0.082 4.432 4.350 -0.000 0.000 0.195 300 E C 0.264 176.947 176.600 0.139 0.000 1.012 300 E CA -0.252 56.222 56.400 0.124 0.000 0.875 300 E CB 0.269 30.048 29.700 0.132 0.000 0.859 300 E HN 0.169 nan 8.360 nan 0.000 0.498 301 R N 1.369 121.962 120.500 0.155 0.000 2.538 301 R HA 0.071 4.411 4.340 -0.000 0.000 0.282 301 R C 0.384 176.765 176.300 0.135 0.000 1.009 301 R CA -0.041 56.157 56.100 0.163 0.000 1.063 301 R CB 0.337 30.754 30.300 0.193 0.000 0.945 301 R HN 0.087 nan 8.270 nan 0.000 0.414 302 M N 3.569 123.245 119.600 0.126 0.000 2.252 302 M HA -0.009 4.471 4.480 -0.000 0.000 0.348 302 M C -0.190 176.172 176.300 0.103 0.000 1.334 302 M CA 0.467 55.837 55.300 0.117 0.000 1.071 302 M CB 0.467 33.140 32.600 0.122 0.000 1.763 302 M HN 0.201 nan 8.290 nan 0.000 0.452 303 K N 5.884 126.345 120.400 0.102 0.000 2.326 303 K HA 0.195 4.515 4.320 -0.000 0.000 0.275 303 K C -2.032 174.592 176.600 0.040 0.000 1.018 303 K CA -1.550 54.789 56.287 0.085 0.000 0.962 303 K CB 0.229 32.791 32.500 0.103 0.000 0.953 303 K HN 0.431 nan 8.250 nan 0.000 0.475 304 P HA -0.190 nan 4.420 nan 0.000 0.217 304 P C 0.904 178.112 177.300 -0.153 0.000 1.162 304 P CA 1.658 64.649 63.100 -0.183 0.000 0.901 304 P CB -0.055 31.411 31.700 -0.391 0.000 0.793 305 Y N -0.573 119.722 120.300 -0.008 0.000 2.421 305 Y HA -0.109 4.441 4.550 -0.000 0.000 0.292 305 Y C 2.377 178.290 175.900 0.022 0.000 1.136 305 Y CA 0.752 58.837 58.100 -0.024 0.000 1.255 305 Y CB -0.832 37.607 38.460 -0.036 0.000 0.991 305 Y HN 0.037 nan 8.280 nan 0.000 0.552 306 E N -0.330 119.980 120.200 0.184 0.000 2.076 306 E HA -0.052 4.297 4.350 -0.000 0.000 0.190 306 E C 2.440 179.163 176.600 0.205 0.000 0.979 306 E CA 0.884 57.387 56.400 0.171 0.000 0.807 306 E CB -0.328 29.459 29.700 0.146 0.000 0.761 306 E HN 0.351 nan 8.360 nan 0.000 0.454 307 A N 1.231 124.156 122.820 0.175 0.000 1.978 307 A HA -0.134 4.186 4.320 -0.000 0.000 0.220 307 A C 2.296 180.111 177.584 0.385 0.000 1.170 307 A CA 0.956 53.132 52.037 0.232 0.000 0.636 307 A CB -0.650 18.422 19.000 0.121 0.000 0.810 307 A HN 0.189 nan 8.150 nan 0.000 0.448 308 L N -1.129 120.214 121.223 0.200 0.000 2.275 308 L HA -0.176 4.164 4.340 -0.000 0.000 0.215 308 L C 1.906 179.088 176.870 0.519 0.000 1.119 308 L CA 0.664 55.574 54.840 0.117 0.000 0.790 308 L CB -0.386 41.559 42.059 -0.191 0.000 0.919 308 L HN 0.470 nan 8.230 nan 0.000 0.443 309 C N -1.900 117.656 119.300 0.427 0.000 2.697 309 C HA 0.060 4.519 4.460 -0.000 0.000 0.267 309 C C 1.420 176.634 174.990 0.373 0.000 1.278 309 C CA -0.739 58.510 59.018 0.386 0.000 1.708 309 C CB -1.446 26.433 27.740 0.233 0.000 1.860 309 C HN 0.353 nan 8.230 nan 0.000 0.589 310 H N 2.126 121.410 119.070 0.357 0.000 2.929 310 H HA 0.015 4.571 4.556 -0.000 0.000 0.358 310 H C -1.622 173.828 175.328 0.204 0.000 1.111 310 H CA -0.312 55.872 56.048 0.227 0.000 1.409 310 H CB 1.003 30.860 29.762 0.159 0.000 1.373 310 H HN 0.041 nan 8.280 nan 0.000 0.610 311 P HA -0.168 nan 4.420 nan 0.000 0.219 311 P C 1.214 178.624 177.300 0.184 0.000 1.146 311 P CA 1.119 64.230 63.100 0.018 0.000 0.808 311 P CB -0.290 31.343 31.700 -0.112 0.000 0.779 312 Y N -0.157 120.270 120.300 0.212 0.000 2.228 312 Y HA -0.208 4.341 4.550 -0.000 0.000 0.285 312 Y C 1.266 177.058 175.900 -0.180 0.000 1.178 312 Y CA 1.543 59.588 58.100 -0.092 0.000 1.202 312 Y CB -0.880 37.349 38.460 -0.385 0.000 0.974 312 Y HN -0.132 nan 8.280 nan 0.000 0.527 313 F N -0.168 119.910 119.950 0.214 0.000 2.660 313 F HA 0.116 4.643 4.527 -0.000 0.000 0.302 313 F C 1.656 177.578 175.800 0.202 0.000 1.103 313 F CA -0.358 57.722 58.000 0.133 0.000 1.340 313 F CB -0.360 38.876 39.000 0.393 0.000 1.048 313 F HN -0.012 nan 8.300 nan 0.000 0.551 314 D N 0.666 121.224 120.400 0.264 0.000 2.117 314 D HA -0.219 4.421 4.640 -0.000 0.000 0.197 314 D C 2.181 178.600 176.300 0.198 0.000 0.987 314 D CA 1.209 55.331 54.000 0.203 0.000 0.829 314 D CB -0.184 40.649 40.800 0.055 0.000 0.961 314 D HN 0.391 nan 8.370 nan 0.000 0.460 315 E N 0.295 120.544 120.200 0.081 0.000 2.171 315 E HA -0.176 4.174 4.350 -0.000 0.000 0.197 315 E C 2.041 178.660 176.600 0.032 0.000 0.997 315 E CA 0.631 57.044 56.400 0.022 0.000 0.810 315 E CB -0.102 29.564 29.700 -0.057 0.000 0.738 315 E HN 0.278 nan 8.360 nan 0.000 0.467 316 L N 0.055 121.309 121.223 0.053 0.000 2.456 316 L HA -0.117 4.223 4.340 -0.000 0.000 0.224 316 L C 1.990 178.824 176.870 -0.061 0.000 1.148 316 L CA 0.550 55.365 54.840 -0.040 0.000 0.825 316 L CB -0.430 41.512 42.059 -0.194 0.000 0.937 316 L HN 0.270 nan 8.230 nan 0.000 0.450 317 H N -1.345 117.694 119.070 -0.051 0.000 2.551 317 H HA 0.037 4.593 4.556 -0.000 0.000 0.266 317 H C 0.265 175.497 175.328 -0.160 0.000 0.964 317 H CA 0.068 55.984 56.048 -0.219 0.000 1.180 317 H CB 0.350 29.988 29.762 -0.206 0.000 1.408 317 H HN 0.204 nan 8.280 nan 0.000 0.563 318 D N 1.604 122.013 120.400 0.014 0.000 2.325 318 D HA 0.043 4.683 4.640 -0.000 0.000 0.251 318 D C -1.641 174.637 176.300 -0.037 0.000 1.196 318 D CA -2.308 51.682 54.000 -0.016 0.000 0.866 318 D CB 1.617 42.409 40.800 -0.013 0.000 1.101 318 D HN 0.037 nan 8.370 nan 0.000 0.476 319 P HA -0.097 nan 4.420 nan 0.000 0.221 319 P C 0.712 177.991 177.300 -0.035 0.000 1.145 319 P CA 0.889 63.964 63.100 -0.042 0.000 0.795 319 P CB 0.221 31.897 31.700 -0.039 0.000 0.775 320 A N -1.480 121.321 122.820 -0.033 0.000 2.167 320 A HA 0.027 4.347 4.320 -0.000 0.000 0.214 320 A C 1.034 178.596 177.584 -0.036 0.000 1.151 320 A CA 0.741 52.760 52.037 -0.031 0.000 0.735 320 A CB -1.202 17.781 19.000 -0.028 0.000 0.802 320 A HN 0.139 nan 8.150 nan 0.000 0.467 321 T N 1.828 116.359 114.554 -0.039 0.000 2.884 321 T HA 0.411 4.761 4.350 -0.000 0.000 0.298 321 T C -0.095 174.574 174.700 -0.051 0.000 0.998 321 T CA 0.031 62.102 62.100 -0.048 0.000 1.124 321 T CB 0.784 69.621 68.868 -0.052 0.000 0.931 321 T HN 0.183 nan 8.240 nan 0.000 0.531 322 K N 2.018 122.384 120.400 -0.057 0.000 2.444 322 K HA 0.519 4.839 4.320 -0.000 0.000 0.252 322 K C -0.189 176.368 176.600 -0.072 0.000 0.993 322 K CA -0.863 55.390 56.287 -0.056 0.000 0.847 322 K CB 1.924 34.396 32.500 -0.046 0.000 1.340 322 K HN 0.415 nan 8.250 nan 0.000 0.446 323 L N 1.591 122.772 121.223 -0.071 0.000 2.476 323 L HA 0.157 4.497 4.340 -0.000 0.000 0.255 323 L C -1.186 175.638 176.870 -0.076 0.000 1.218 323 L CA -1.555 53.231 54.840 -0.089 0.000 0.819 323 L CB -0.021 41.992 42.059 -0.077 0.000 1.119 323 L HN 0.347 nan 8.230 nan 0.000 0.485 324 P HA -0.129 nan 4.420 nan 0.000 0.221 324 P C 0.499 177.777 177.300 -0.037 0.000 1.145 324 P CA 1.017 64.079 63.100 -0.064 0.000 0.795 324 P CB -0.080 31.580 31.700 -0.066 0.000 0.775 325 N N -1.412 117.270 118.700 -0.030 0.000 2.322 325 N HA -0.024 4.716 4.740 -0.000 0.000 0.194 325 N C 0.132 175.629 175.510 -0.022 0.000 1.126 325 N CA -0.011 53.028 53.050 -0.019 0.000 0.845 325 N CB -1.132 37.348 38.487 -0.010 0.000 0.976 325 N HN -0.113 nan 8.380 nan 0.000 0.475 326 N N -0.758 117.924 118.700 -0.029 0.000 2.878 326 N HA -0.148 4.592 4.740 -0.000 0.000 0.247 326 N C -1.004 174.490 175.510 -0.027 0.000 1.021 326 N CA 0.727 53.760 53.050 -0.029 0.000 0.873 326 N CB -0.958 37.515 38.487 -0.023 0.000 1.128 326 N HN 0.432 nan 8.380 nan 0.000 0.571 327 K N 1.519 121.903 120.400 -0.027 0.000 2.202 327 K HA 0.173 4.493 4.320 -0.000 0.000 0.264 327 K C 0.306 176.888 176.600 -0.031 0.000 1.010 327 K CA -0.389 55.883 56.287 -0.024 0.000 0.940 327 K CB 0.573 33.061 32.500 -0.020 0.000 0.983 327 K HN 0.039 nan 8.250 nan 0.000 0.475 328 D N 1.191 121.575 120.400 -0.028 0.000 2.406 328 D HA -0.018 4.622 4.640 -0.000 0.000 0.234 328 D C 0.578 176.856 176.300 -0.036 0.000 1.196 328 D CA 0.168 54.150 54.000 -0.031 0.000 0.881 328 D CB 0.439 41.223 40.800 -0.026 0.000 1.205 328 D HN 0.209 nan 8.370 nan 0.000 0.453 329 L N 2.101 123.299 121.223 -0.041 0.000 2.473 329 L HA 0.153 4.493 4.340 -0.000 0.000 0.268 329 L C -1.758 175.085 176.870 -0.044 0.000 1.215 329 L CA -1.528 53.281 54.840 -0.051 0.000 0.823 329 L CB -0.157 41.866 42.059 -0.059 0.000 1.099 329 L HN 0.212 nan 8.230 nan 0.000 0.483 330 P HA -0.092 nan 4.420 nan 0.000 0.260 330 P C 0.404 177.669 177.300 -0.059 0.000 1.172 330 P CA 0.442 63.510 63.100 -0.054 0.000 0.760 330 P CB 0.439 32.102 31.700 -0.062 0.000 0.773 331 E N 2.451 122.621 120.200 -0.049 0.000 2.086 331 E HA -0.259 4.091 4.350 -0.000 0.000 0.200 331 E C 0.433 176.996 176.600 -0.061 0.000 1.012 331 E CA 1.463 57.836 56.400 -0.044 0.000 0.812 331 E CB 0.030 29.704 29.700 -0.044 0.000 0.743 331 E HN 0.453 nan 8.360 nan 0.000 0.453 332 D N 0.049 120.387 120.400 -0.104 0.000 2.336 332 D HA -0.025 4.615 4.640 -0.000 0.000 0.228 332 D C 1.405 177.558 176.300 -0.244 0.000 1.120 332 D CA -0.064 53.838 54.000 -0.163 0.000 0.839 332 D CB 0.275 40.956 40.800 -0.198 0.000 0.932 332 D HN 0.152 nan 8.370 nan 0.000 0.509 333 L N -0.462 120.629 121.223 -0.221 0.000 2.043 333 L HA -0.143 4.197 4.340 -0.000 0.000 0.212 333 L C 1.117 177.590 176.870 -0.663 0.000 1.075 333 L CA 1.784 56.379 54.840 -0.408 0.000 0.752 333 L CB -0.248 41.551 42.059 -0.433 0.000 0.891 333 L HN -0.037 nan 8.230 nan 0.000 0.432 334 F N -1.519 118.297 119.950 -0.224 0.000 2.698 334 F HA 0.323 4.850 4.527 -0.000 0.000 0.304 334 F C 0.947 176.641 175.800 -0.178 0.000 1.108 334 F CA -0.418 57.494 58.000 -0.146 0.000 1.263 334 F CB -0.055 38.969 39.000 0.040 0.000 1.013 334 F HN -0.162 nan 8.300 nan 0.000 0.532 335 R N 1.456 121.831 120.500 -0.209 0.000 2.248 335 R HA 0.299 4.639 4.340 -0.000 0.000 0.337 335 R C -1.270 174.837 176.300 -0.321 0.000 1.106 335 R CA -0.203 55.810 56.100 -0.144 0.000 0.959 335 R CB -0.171 30.052 30.300 -0.128 0.000 1.075 335 R HN -0.017 nan 8.270 nan 0.000 0.480 336 F N 4.607 124.571 119.950 0.023 0.000 2.404 336 F HA 0.292 4.819 4.527 -0.000 0.000 0.339 336 F C 0.524 176.332 175.800 0.013 0.000 1.105 336 F CA -0.764 57.250 58.000 0.025 0.000 1.087 336 F CB 1.098 40.132 39.000 0.055 0.000 1.143 336 F HN 0.198 nan 8.300 nan 0.000 0.491 337 L N 4.614 125.944 121.223 0.178 0.000 2.467 337 L HA 0.120 4.459 4.340 -0.000 0.000 0.270 337 L C -1.481 175.470 176.870 0.135 0.000 1.205 337 L CA -1.569 53.348 54.840 0.128 0.000 0.828 337 L CB 0.103 42.246 42.059 0.140 0.000 1.101 337 L HN 0.424 nan 8.230 nan 0.000 0.479 338 P HA -0.160 nan 4.420 nan 0.000 0.216 338 P C 1.125 178.461 177.300 0.061 0.000 1.150 338 P CA 1.126 64.264 63.100 0.064 0.000 0.843 338 P CB 0.094 31.824 31.700 0.050 0.000 0.787 339 N N -0.166 118.581 118.700 0.079 0.000 2.122 339 N HA -0.244 4.496 4.740 -0.000 0.000 0.199 339 N C 1.498 177.061 175.510 0.089 0.000 1.007 339 N CA 1.992 55.095 53.050 0.089 0.000 0.892 339 N CB -0.453 38.106 38.487 0.120 0.000 1.050 339 N HN 0.327 nan 8.380 nan 0.000 0.468 340 E N -0.815 119.452 120.200 0.112 0.000 2.086 340 E HA 0.028 4.378 4.350 -0.000 0.000 0.190 340 E C 2.133 178.640 176.600 -0.154 0.000 0.975 340 E CA 0.577 57.008 56.400 0.053 0.000 0.813 340 E CB 0.010 29.852 29.700 0.236 0.000 0.768 340 E HN 0.429 nan 8.360 nan 0.000 0.457 341 I N 1.817 122.343 120.570 -0.074 0.000 2.286 341 I HA -0.239 3.931 4.170 -0.000 0.000 0.248 341 I C 2.865 178.919 176.117 -0.105 0.000 1.115 341 I CA 1.562 62.791 61.300 -0.120 0.000 1.392 341 I CB -0.594 37.386 38.000 -0.033 0.000 1.065 341 I HN 0.173 nan 8.210 nan 0.000 0.418 342 E N 0.535 120.702 120.200 -0.054 0.000 2.150 342 E HA -0.119 4.230 4.350 -0.000 0.000 0.193 342 E C 2.238 178.811 176.600 -0.045 0.000 0.985 342 E CA 1.498 57.878 56.400 -0.034 0.000 0.814 342 E CB -0.873 28.826 29.700 -0.003 0.000 0.752 342 E HN 0.328 nan 8.360 nan 0.000 0.466 343 V N 0.434 120.307 119.914 -0.068 0.000 2.788 343 V HA 0.065 4.185 4.120 -0.000 0.000 0.251 343 V C 1.478 177.500 176.094 -0.120 0.000 1.068 343 V CA 0.571 62.837 62.300 -0.056 0.000 1.090 343 V CB -0.314 31.514 31.823 0.008 0.000 0.710 343 V HN 0.535 nan 8.190 nan 0.000 0.467 344 M N 0.938 120.393 119.600 -0.242 0.000 2.249 344 M HA 0.109 4.589 4.480 -0.000 0.000 0.340 344 M C 0.930 177.155 176.300 -0.125 0.000 1.166 344 M CA 0.359 55.502 55.300 -0.263 0.000 1.115 344 M CB 0.714 33.097 32.600 -0.361 0.000 1.606 344 M HN 0.402 nan 8.290 nan 0.000 0.448 345 S N 1.736 117.388 115.700 -0.081 0.000 2.617 345 S HA 0.125 4.595 4.470 -0.000 0.000 0.259 345 S C 0.841 175.413 174.600 -0.046 0.000 1.301 345 S CA -0.663 57.514 58.200 -0.039 0.000 0.984 345 S CB 0.784 63.980 63.200 -0.007 0.000 0.954 345 S HN 0.677 nan 8.310 nan 0.000 0.572 346 E N 0.835 121.020 120.200 -0.026 0.000 2.106 346 E HA -0.048 4.301 4.350 -0.000 0.000 0.192 346 E C 2.382 178.971 176.600 -0.019 0.000 0.984 346 E CA 1.375 57.760 56.400 -0.024 0.000 0.806 346 E CB -1.048 28.643 29.700 -0.014 0.000 0.750 346 E HN 0.781 nan 8.360 nan 0.000 0.458 347 A N 1.429 124.244 122.820 -0.008 0.000 1.902 347 A HA -0.251 4.068 4.320 -0.000 0.000 0.217 347 A C 2.164 179.750 177.584 0.003 0.000 1.181 347 A CA 1.661 53.699 52.037 0.002 0.000 0.623 347 A CB -0.502 18.506 19.000 0.014 0.000 0.818 347 A HN 0.221 nan 8.150 nan 0.000 0.443 348 Q N -0.507 119.286 119.800 -0.010 0.000 2.046 348 Q HA -0.130 4.209 4.340 -0.000 0.000 0.200 348 Q C 2.152 178.112 176.000 -0.067 0.000 0.975 348 Q CA 1.554 57.342 55.803 -0.025 0.000 0.836 348 Q CB -0.195 28.507 28.738 -0.060 0.000 0.896 348 Q HN 0.602 nan 8.270 nan 0.000 0.428 349 K N 0.458 120.801 120.400 -0.094 0.000 2.074 349 K HA -0.189 4.131 4.320 -0.000 0.000 0.209 349 K C 2.140 178.720 176.600 -0.033 0.000 1.048 349 K CA 1.216 57.448 56.287 -0.092 0.000 0.926 349 K CB -0.243 32.211 32.500 -0.077 0.000 0.713 349 K HN 0.174 nan 8.250 nan 0.000 0.444 350 A N 1.565 124.375 122.820 -0.017 0.000 1.883 350 A HA -0.241 4.079 4.320 -0.000 0.000 0.217 350 A C 2.044 179.636 177.584 0.014 0.000 1.186 350 A CA 1.885 53.921 52.037 -0.003 0.000 0.624 350 A CB -0.381 18.616 19.000 -0.006 0.000 0.822 350 A HN 0.232 nan 8.150 nan 0.000 0.444 351 K N -0.967 119.453 120.400 0.033 0.000 2.167 351 K HA 0.115 4.435 4.320 -0.000 0.000 0.203 351 K C 1.679 178.402 176.600 0.204 0.000 1.052 351 K CA 0.870 57.198 56.287 0.069 0.000 0.956 351 K CB -0.120 32.432 32.500 0.087 0.000 0.735 351 K HN 0.510 nan 8.250 nan 0.000 0.451 352 L N -0.259 121.076 121.223 0.186 0.000 2.349 352 L HA 0.132 4.472 4.340 -0.000 0.000 0.200 352 L C 0.896 177.965 176.870 0.332 0.000 1.064 352 L CA -0.099 54.940 54.840 0.332 0.000 0.821 352 L CB 0.259 42.330 42.059 0.020 0.000 1.027 352 L HN -0.121 nan 8.230 nan 0.000 0.476 353 V N 0.000 119.993 119.914 0.132 0.000 2.409 353 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 353 V CA 0.000 62.396 62.300 0.160 0.000 1.235 353 V CB 0.000 31.858 31.823 0.058 0.000 1.184 353 V HN 0.000 nan 8.190 nan 0.000 0.556