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 2hmp_1_A DATA FIRST_RESID 5 DATA SEQUENCE TTALVCDNGS GLVKAGFAGD DAPRAVFPSI VGRPRXXXXX XXXXXKDSYV DATA SEQUENCE GDEAQSKRGI LTLKYPIEXG IITNWDDMEK IWHHTFYNEL RVAPEEHPTL DATA SEQUENCE LTEAPLNPKA NREKMTQIMF ETFNVPAMYV AIQAVLSLYA SGRTTGIVLD DATA SEQUENCE SGDGVTHNVP IYEGYALPHA IMRLDLAGRD LTDYLMKILT ERGYSFVTTA DATA SEQUENCE EREIVRDIKE KLCYVALDFE NEMATAASSS SLEKSYELPD GQVITIGNER DATA SEQUENCE FRCPETLFQP SFIGMESAGI HETTYNSIMK CDIDIRKDLY ANNVMSGGTT DATA SEQUENCE MYPGIADRMQ KEITALAPST MKIKIIAPPE RKYSVWIGGS ILASLSTFQQ DATA SEQUENCE MWITKQEYDE AGPSIVHRKC F VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.721 174.700 0.036 0.000 1.109 5 T CA 0.000 62.081 62.100 -0.031 0.000 1.349 5 T CB 0.000 68.829 68.868 -0.065 0.000 0.612 6 T N 2.611 117.233 114.554 0.113 0.000 2.794 6 T HA 0.760 5.160 4.350 0.084 0.000 0.280 6 T C 0.511 175.396 174.700 0.308 0.000 0.987 6 T CA -0.604 61.627 62.100 0.218 0.000 0.993 6 T CB 1.519 70.538 68.868 0.251 0.000 0.939 6 T HN 0.905 nan 8.240 nan 0.000 0.449 7 A N 3.408 126.365 122.820 0.229 0.000 2.304 7 A HA 0.733 5.104 4.320 0.084 0.000 0.271 7 A C -0.157 177.543 177.584 0.194 0.000 1.091 7 A CA -0.615 51.535 52.037 0.189 0.000 0.812 7 A CB 0.193 19.368 19.000 0.291 0.000 1.056 7 A HN 0.840 nan 8.150 nan 0.000 0.489 8 L N 1.118 122.399 121.223 0.097 0.000 2.334 8 L HA 0.587 4.978 4.340 0.084 0.000 0.275 8 L C -0.852 176.020 176.870 0.003 0.000 1.036 8 L CA -0.885 53.930 54.840 -0.041 0.000 0.807 8 L CB 1.703 43.693 42.059 -0.114 0.000 1.231 8 L HN 0.384 nan 8.230 nan 0.000 0.438 9 V N 1.135 121.021 119.914 -0.046 0.000 2.444 9 V HA 0.333 4.503 4.120 0.084 0.000 0.294 9 V C -0.656 175.464 176.094 0.042 0.000 1.022 9 V CA -0.467 61.764 62.300 -0.115 0.000 0.850 9 V CB 1.710 33.200 31.823 -0.555 0.000 0.992 9 V HN 0.834 nan 8.190 nan 0.000 0.426 10 C N 3.430 122.732 119.300 0.002 0.000 2.316 10 C HA 0.502 5.013 4.460 0.084 0.000 0.324 10 C C -0.167 174.867 174.990 0.073 0.000 1.226 10 C CA -0.709 58.332 59.018 0.039 0.000 1.450 10 C CB 0.722 28.417 27.740 -0.075 0.000 2.123 10 C HN 0.918 nan 8.230 nan 0.000 0.454 11 D N 2.777 123.260 120.400 0.138 0.000 2.443 11 D HA 0.200 4.891 4.640 0.084 0.000 0.221 11 D C -0.251 176.070 176.300 0.035 0.000 1.097 11 D CA 0.019 54.078 54.000 0.100 0.000 0.865 11 D CB 0.274 41.172 40.800 0.162 0.000 1.034 11 D HN 0.544 nan 8.370 nan 0.000 0.511 12 N N 2.347 121.068 118.700 0.035 0.000 2.406 12 N HA 0.521 5.311 4.740 0.084 0.000 0.251 12 N C 0.158 175.643 175.510 -0.041 0.000 1.069 12 N CA -0.443 52.590 53.050 -0.028 0.000 0.947 12 N CB 1.643 40.135 38.487 0.007 0.000 1.111 12 N HN 0.410 nan 8.380 nan 0.000 0.497 13 G N -0.062 108.697 108.800 -0.069 0.000 2.552 13 G HA2 0.192 4.202 3.960 0.084 0.000 0.324 13 G HA3 0.192 4.202 3.960 0.084 0.000 0.324 13 G C 0.528 175.401 174.900 -0.045 0.000 1.217 13 G CA -0.584 44.491 45.100 -0.041 0.000 0.989 13 G HN 0.456 nan 8.290 nan 0.000 0.490 14 S N -0.458 115.234 115.700 -0.014 0.000 2.382 14 S HA -0.073 4.447 4.470 0.084 0.000 0.228 14 S C 2.197 176.851 174.600 0.089 0.000 1.027 14 S CA 1.585 59.793 58.200 0.013 0.000 0.991 14 S CB -0.102 63.095 63.200 -0.006 0.000 0.823 14 S HN 0.806 nan 8.310 nan 0.000 0.469 15 G N -0.239 108.596 108.800 0.057 0.000 2.720 15 G HA2 0.442 4.453 3.960 0.084 0.000 0.204 15 G HA3 0.442 4.453 3.960 0.084 0.000 0.204 15 G C 0.193 175.103 174.900 0.016 0.000 1.113 15 G CA -0.144 45.021 45.100 0.108 0.000 0.805 15 G HN 0.323 nan 8.290 nan 0.000 0.536 16 L N 1.036 122.226 121.223 -0.055 0.000 2.401 16 L HA 0.518 4.908 4.340 0.084 0.000 0.266 16 L C -0.898 175.823 176.870 -0.249 0.000 0.991 16 L CA -1.055 53.696 54.840 -0.149 0.000 0.818 16 L CB 2.983 44.994 42.059 -0.080 0.000 1.321 16 L HN -0.229 nan 8.230 nan 0.000 0.413 17 V N 2.243 121.847 119.914 -0.517 0.000 2.465 17 V HA 0.353 4.523 4.120 0.084 0.000 0.279 17 V C -0.261 175.546 176.094 -0.478 0.000 1.045 17 V CA -0.550 61.390 62.300 -0.599 0.000 0.938 17 V CB 1.422 32.553 31.823 -1.153 0.000 0.986 17 V HN 0.578 nan 8.190 nan 0.000 0.467 18 K N 3.547 123.796 120.400 -0.251 0.000 2.413 18 K HA 0.836 5.206 4.320 0.084 0.000 0.257 18 K C -0.600 175.921 176.600 -0.132 0.000 0.946 18 K CA -0.015 56.121 56.287 -0.251 0.000 0.823 18 K CB 2.037 34.440 32.500 -0.162 0.000 1.109 18 K HN 0.896 nan 8.250 nan 0.000 0.427 19 A N 1.541 124.203 122.820 -0.264 0.000 2.515 19 A HA 0.936 5.306 4.320 0.084 0.000 0.298 19 A C -0.461 177.013 177.584 -0.183 0.000 1.059 19 A CA -0.124 51.876 52.037 -0.062 0.000 0.698 19 A CB 1.725 20.675 19.000 -0.082 0.000 1.289 19 A HN 0.721 nan 8.150 nan 0.000 0.404 20 G N -0.377 108.461 108.800 0.063 0.000 2.393 20 G HA2 0.540 4.550 3.960 0.084 0.000 0.264 20 G HA3 0.540 4.550 3.960 0.084 0.000 0.264 20 G C -1.816 173.004 174.900 -0.134 0.000 1.221 20 G CA -0.550 44.490 45.100 -0.100 0.000 0.912 20 G HN 0.672 nan 8.290 nan 0.000 0.483 21 F N 1.487 121.666 119.950 0.381 0.000 2.458 21 F HA 0.708 5.285 4.527 0.084 0.000 0.336 21 F C 0.912 176.842 175.800 0.217 0.000 1.114 21 F CA -0.290 57.836 58.000 0.210 0.000 0.987 21 F CB 2.119 41.188 39.000 0.114 0.000 1.130 21 F HN 0.659 nan 8.300 nan 0.000 0.458 22 A N 1.902 124.858 122.820 0.225 0.000 2.546 22 A HA 0.432 4.802 4.320 0.084 0.000 0.243 22 A C 1.242 178.906 177.584 0.132 0.000 1.063 22 A CA 0.883 52.960 52.037 0.067 0.000 0.757 22 A CB -0.694 18.353 19.000 0.078 0.000 0.991 22 A HN 1.610 nan 8.150 nan 0.000 0.503 23 G N 2.034 110.877 108.800 0.071 0.000 2.254 23 G HA2 -0.185 3.825 3.960 0.084 0.000 0.225 23 G HA3 -0.185 3.825 3.960 0.084 0.000 0.225 23 G C 0.018 175.007 174.900 0.148 0.000 1.003 23 G CA 0.305 45.462 45.100 0.093 0.000 0.622 23 G HN 0.804 nan 8.290 nan 0.000 0.507 24 D N 0.873 121.430 120.400 0.262 0.000 2.339 24 D HA 0.461 5.151 4.640 0.084 0.000 0.245 24 D C 0.890 177.402 176.300 0.352 0.000 1.115 24 D CA -0.437 53.744 54.000 0.301 0.000 0.917 24 D CB 0.727 41.752 40.800 0.377 0.000 1.192 24 D HN 0.063 nan 8.370 nan 0.000 0.428 25 D N -0.286 120.254 120.400 0.235 0.000 2.347 25 D HA 0.178 4.868 4.640 0.084 0.000 0.213 25 D C 0.115 176.563 176.300 0.246 0.000 0.985 25 D CA 0.489 54.621 54.000 0.221 0.000 0.879 25 D CB 0.347 41.223 40.800 0.127 0.000 0.919 25 D HN 0.344 nan 8.370 nan 0.000 0.526 26 A N 0.506 123.387 122.820 0.101 0.000 2.606 26 A HA 0.554 4.925 4.320 0.084 0.000 0.293 26 A C -2.749 174.237 177.584 -0.998 0.000 1.082 26 A CA -1.294 50.585 52.037 -0.263 0.000 0.685 26 A CB 1.469 20.382 19.000 -0.144 0.000 1.284 26 A HN -0.235 nan 8.150 nan 0.000 0.408 27 P HA 0.136 nan 4.420 nan 0.000 0.268 27 P C 0.197 177.011 177.300 -0.809 0.000 1.205 27 P CA -0.097 61.944 63.100 -1.764 0.000 0.771 27 P CB 0.684 31.372 31.700 -1.687 0.000 0.858 28 R N 1.717 121.918 120.500 -0.498 0.000 2.119 28 R HA 0.118 4.508 4.340 0.084 0.000 0.222 28 R C 0.800 176.980 176.300 -0.201 0.000 1.088 28 R CA 0.842 56.808 56.100 -0.223 0.000 0.984 28 R CB -0.441 29.831 30.300 -0.047 0.000 0.884 28 R HN 0.562 nan 8.270 nan 0.000 0.447 29 A N 1.032 123.712 122.820 -0.234 0.000 2.343 29 A HA 0.576 4.946 4.320 0.084 0.000 0.308 29 A C -0.887 176.633 177.584 -0.106 0.000 1.092 29 A CA -0.512 51.481 52.037 -0.073 0.000 0.751 29 A CB 1.859 20.885 19.000 0.044 0.000 1.203 29 A HN -0.051 nan 8.150 nan 0.000 0.452 30 V N 3.537 123.435 119.914 -0.026 0.000 2.525 30 V HA 0.749 4.919 4.120 0.084 0.000 0.299 30 V C -0.884 175.272 176.094 0.104 0.000 1.034 30 V CA -0.358 61.893 62.300 -0.082 0.000 0.863 30 V CB 0.666 32.419 31.823 -0.117 0.000 0.999 30 V HN 0.986 nan 8.190 nan 0.000 0.423 31 F N 3.705 123.631 119.950 -0.040 0.000 2.668 31 F HA 0.872 5.451 4.527 0.086 0.000 0.309 31 F C -3.281 172.500 175.800 -0.031 0.000 1.117 31 F CA -3.072 54.916 58.000 -0.019 0.000 0.951 31 F CB 1.416 40.423 39.000 0.011 0.000 1.323 31 F HN 0.228 nan 8.300 nan 0.000 0.451 32 P HA 0.091 nan 4.420 nan 0.000 0.267 32 P C -0.291 176.975 177.300 -0.056 0.000 1.205 32 P CA -0.022 63.077 63.100 -0.002 0.000 0.765 32 P CB 1.178 32.883 31.700 0.008 0.000 0.828 33 S N 3.888 119.493 115.700 -0.159 0.000 4.183 33 S HA 0.315 4.835 4.470 0.084 0.000 0.195 33 S C 0.118 174.542 174.600 -0.292 0.000 1.421 33 S CA -0.538 57.547 58.200 -0.192 0.000 0.920 33 S CB -1.847 61.253 63.200 -0.166 0.000 1.525 33 S HN 0.322 nan 8.310 nan 0.000 0.447 34 I N -0.231 120.169 120.570 -0.283 0.000 2.686 34 I HA 0.764 4.985 4.170 0.084 0.000 0.295 34 I C -1.280 174.701 176.117 -0.227 0.000 1.114 34 I CA -1.167 59.877 61.300 -0.427 0.000 1.038 34 I CB 2.354 40.024 38.000 -0.549 0.000 1.238 34 I HN -0.078 nan 8.210 nan 0.000 0.420 35 V N 4.208 124.005 119.914 -0.195 0.000 2.531 35 V HA 0.781 4.951 4.120 0.084 0.000 0.301 35 V C 0.498 176.555 176.094 -0.060 0.000 1.034 35 V CA -0.320 61.919 62.300 -0.101 0.000 0.865 35 V CB 1.560 33.336 31.823 -0.079 0.000 0.995 35 V HN 1.002 nan 8.190 nan 0.000 0.424 36 G N 4.098 112.901 108.800 0.005 0.000 2.388 36 G HA2 0.772 4.782 3.960 0.084 0.000 0.330 36 G HA3 0.772 4.782 3.960 0.084 0.000 0.330 36 G C -0.770 174.203 174.900 0.122 0.000 1.142 36 G CA -0.723 44.408 45.100 0.052 0.000 0.908 36 G HN 0.626 nan 8.290 nan 0.000 0.473 37 R N 1.798 122.353 120.500 0.092 0.000 2.686 37 R HA 0.376 4.767 4.340 0.084 0.000 0.283 37 R C -2.791 173.566 176.300 0.095 0.000 0.978 37 R CA -1.747 54.409 56.100 0.093 0.000 0.897 37 R CB 2.572 32.896 30.300 0.040 0.000 1.192 37 R HN 0.303 nan 8.270 nan 0.000 0.457 38 P HA -0.061 nan 4.420 nan 0.000 0.263 38 P C -0.306 177.023 177.300 0.049 0.000 1.175 38 P CA 0.352 63.503 63.100 0.086 0.000 0.761 38 P CB 0.511 32.263 31.700 0.086 0.000 0.794 51 D N 0.551 120.838 120.400 -0.188 0.000 2.144 51 D HA -0.095 4.596 4.640 0.084 0.000 0.200 51 D C 0.334 176.545 176.300 -0.148 0.000 0.978 51 D CA 1.112 55.037 54.000 -0.125 0.000 0.833 51 D CB 0.174 40.915 40.800 -0.098 0.000 0.961 51 D HN 0.379 nan 8.370 nan 0.000 0.470 52 S N -1.767 113.752 115.700 -0.303 0.000 2.537 52 S HA 0.556 5.076 4.470 0.084 0.000 0.271 52 S C -1.580 172.742 174.600 -0.464 0.000 1.148 52 S CA -1.051 57.008 58.200 -0.235 0.000 0.868 52 S CB 1.270 64.401 63.200 -0.116 0.000 1.115 52 S HN 0.133 nan 8.310 nan 0.000 0.461 53 Y N 0.082 120.352 120.300 -0.049 0.000 2.536 53 Y HA 0.753 5.353 4.550 0.083 0.000 0.347 53 Y C -0.312 175.510 175.900 -0.130 0.000 1.000 53 Y CA -1.020 57.036 58.100 -0.073 0.000 1.051 53 Y CB 2.229 40.650 38.460 -0.064 0.000 1.259 53 Y HN 0.667 nan 8.280 nan 0.000 0.468 54 V N 1.687 121.552 119.914 -0.082 0.000 2.656 54 V HA 0.749 4.919 4.120 0.084 0.000 0.307 54 V C 0.501 176.377 176.094 -0.363 0.000 1.051 54 V CA -0.178 61.954 62.300 -0.280 0.000 0.893 54 V CB 1.003 32.536 31.823 -0.484 0.000 0.999 54 V HN 1.103 nan 8.190 nan 0.000 0.426 55 G N 3.986 112.678 108.800 -0.180 0.000 2.565 55 G HA2 -0.307 3.703 3.960 0.084 0.000 0.295 55 G HA3 -0.307 3.703 3.960 0.084 0.000 0.295 55 G C 0.607 175.487 174.900 -0.034 0.000 1.165 55 G CA 0.754 45.836 45.100 -0.030 0.000 0.977 55 G HN 0.646 nan 8.290 nan 0.000 0.546 56 D N 0.540 120.936 120.400 -0.006 0.000 2.133 56 D HA -0.066 4.625 4.640 0.084 0.000 0.195 56 D C 2.147 178.436 176.300 -0.019 0.000 0.997 56 D CA 1.704 55.710 54.000 0.010 0.000 0.840 56 D CB -0.299 40.518 40.800 0.029 0.000 0.947 56 D HN 0.653 nan 8.370 nan 0.000 0.452 57 E N 0.109 120.292 120.200 -0.028 0.000 2.107 57 E HA -0.072 4.328 4.350 0.084 0.000 0.191 57 E C 1.991 178.543 176.600 -0.081 0.000 0.982 57 E CA 0.711 57.096 56.400 -0.024 0.000 0.809 57 E CB 0.074 29.811 29.700 0.062 0.000 0.756 57 E HN 0.167 nan 8.360 nan 0.000 0.459 58 A N 0.875 123.665 122.820 -0.050 0.000 1.877 58 A HA -0.269 4.101 4.320 0.084 0.000 0.216 58 A C 2.114 179.643 177.584 -0.092 0.000 1.186 58 A CA 1.804 53.802 52.037 -0.064 0.000 0.620 58 A CB -0.653 18.325 19.000 -0.037 0.000 0.822 58 A HN 0.299 nan 8.150 nan 0.000 0.443 59 Q N 0.680 120.440 119.800 -0.067 0.000 2.061 59 Q HA -0.177 4.213 4.340 0.084 0.000 0.204 59 Q C 2.251 178.220 176.000 -0.051 0.000 0.984 59 Q CA 2.807 58.582 55.803 -0.047 0.000 0.846 59 Q CB -0.376 28.349 28.738 -0.022 0.000 0.902 59 Q HN 0.761 nan 8.270 nan 0.000 0.421 60 S N -0.565 115.100 115.700 -0.059 0.000 2.402 60 S HA -0.091 4.429 4.470 0.084 0.000 0.229 60 S C 1.450 175.995 174.600 -0.092 0.000 1.021 60 S CA 1.060 59.225 58.200 -0.059 0.000 0.974 60 S CB -0.152 63.017 63.200 -0.051 0.000 0.800 60 S HN 0.328 nan 8.310 nan 0.000 0.484 61 K N 1.253 121.562 120.400 -0.152 0.000 2.410 61 K HA 0.183 4.554 4.320 0.084 0.000 0.200 61 K C 1.973 178.483 176.600 -0.150 0.000 1.023 61 K CA -0.112 56.054 56.287 -0.202 0.000 1.149 61 K CB 0.109 32.361 32.500 -0.413 0.000 0.859 61 K HN 0.568 nan 8.250 nan 0.000 0.514 62 R N -0.064 120.379 120.500 -0.094 0.000 2.159 62 R HA -0.084 4.307 4.340 0.084 0.000 0.237 62 R C 1.867 178.143 176.300 -0.040 0.000 1.131 62 R CA 1.516 57.581 56.100 -0.059 0.000 0.982 62 R CB -0.790 29.492 30.300 -0.030 0.000 0.868 62 R HN 0.081 nan 8.270 nan 0.000 0.453 63 G N 2.433 111.209 108.800 -0.041 0.000 2.485 63 G HA2 -0.218 3.792 3.960 0.084 0.000 0.221 63 G HA3 -0.218 3.792 3.960 0.084 0.000 0.221 63 G C 1.459 176.343 174.900 -0.027 0.000 1.115 63 G CA 1.116 46.200 45.100 -0.027 0.000 0.751 63 G HN 0.614 nan 8.290 nan 0.000 0.567 64 I N -2.746 117.797 120.570 -0.045 0.000 4.025 64 I HA 0.512 4.733 4.170 0.084 0.000 0.336 64 I C -0.058 176.047 176.117 -0.020 0.000 1.390 64 I CA -0.389 60.892 61.300 -0.032 0.000 1.099 64 I CB 0.329 38.306 38.000 -0.038 0.000 1.049 64 I HN -0.161 nan 8.210 nan 0.000 0.394 65 L N 0.485 121.693 121.223 -0.026 0.000 2.323 65 L HA 0.590 4.980 4.340 0.084 0.000 0.265 65 L C -0.287 176.588 176.870 0.009 0.000 1.012 65 L CA -0.761 54.078 54.840 -0.000 0.000 0.820 65 L CB 2.135 44.184 42.059 -0.016 0.000 1.334 65 L HN -0.064 nan 8.230 nan 0.000 0.427 66 T N 3.011 117.579 114.554 0.023 0.000 2.744 66 T HA 0.509 4.909 4.350 0.084 0.000 0.291 66 T C -0.147 174.565 174.700 0.020 0.000 0.957 66 T CA -0.338 61.776 62.100 0.023 0.000 1.002 66 T CB 0.384 69.268 68.868 0.026 0.000 0.919 66 T HN 0.226 nan 8.240 nan 0.000 0.468 67 L N 4.054 125.288 121.223 0.019 0.000 2.307 67 L HA 0.571 4.961 4.340 0.084 0.000 0.282 67 L C 0.345 177.230 176.870 0.025 0.000 1.051 67 L CA -0.693 54.144 54.840 -0.005 0.000 0.804 67 L CB 1.106 43.155 42.059 -0.018 0.000 1.197 67 L HN 0.418 nan 8.230 nan 0.000 0.431 68 K N 2.397 122.780 120.400 -0.027 0.000 2.426 68 K HA 0.489 4.859 4.320 0.084 0.000 0.251 68 K C -1.678 174.880 176.600 -0.071 0.000 0.941 68 K CA -0.791 55.517 56.287 0.035 0.000 0.808 68 K CB 2.409 34.919 32.500 0.017 0.000 1.265 68 K HN 0.215 nan 8.250 nan 0.000 0.432 69 Y N 1.652 121.919 120.300 -0.055 0.000 2.434 69 Y HA 0.208 4.808 4.550 0.083 0.000 0.341 69 Y C -1.750 174.085 175.900 -0.109 0.000 0.965 69 Y CA -2.227 55.826 58.100 -0.078 0.000 1.205 69 Y CB 1.039 39.458 38.460 -0.068 0.000 1.121 69 Y HN 0.502 nan 8.280 nan 0.000 0.507 70 P HA -0.012 nan 4.420 nan 0.000 0.229 70 P C -0.235 176.951 177.300 -0.191 0.000 1.160 70 P CA 1.230 64.236 63.100 -0.156 0.000 0.777 70 P CB 0.595 32.145 31.700 -0.251 0.000 0.814 71 I N -0.181 120.316 120.570 -0.122 0.000 2.378 71 I HA 0.254 4.474 4.170 0.084 0.000 0.291 71 I C 0.511 176.604 176.117 -0.040 0.000 0.992 71 I CA -0.595 60.635 61.300 -0.117 0.000 1.154 71 I CB 1.986 39.911 38.000 -0.126 0.000 1.315 71 I HN -0.163 nan 8.210 nan 0.000 0.448 75 I N 2.554 123.116 120.570 -0.014 0.000 2.359 75 I HA 0.453 4.673 4.170 0.084 0.000 0.294 75 I C 0.363 176.419 176.117 -0.102 0.000 0.987 75 I CA -1.445 59.841 61.300 -0.023 0.000 1.225 75 I CB 1.329 39.338 38.000 0.014 0.000 1.366 75 I HN -0.034 nan 8.210 nan 0.000 0.466 76 I N 5.717 126.173 120.570 -0.190 0.000 2.598 76 I HA -0.008 4.212 4.170 0.084 0.000 0.284 76 I C 1.332 177.210 176.117 -0.397 0.000 1.140 76 I CA 0.419 61.445 61.300 -0.456 0.000 1.420 76 I CB 0.517 37.941 38.000 -0.960 0.000 1.387 76 I HN 0.744 nan 8.210 nan 0.000 0.553 77 T N 0.409 114.760 114.554 -0.339 0.000 2.975 77 T HA 0.129 4.529 4.350 0.084 0.000 0.261 77 T C 0.438 175.046 174.700 -0.153 0.000 0.984 77 T CA -0.296 61.707 62.100 -0.162 0.000 0.911 77 T CB 0.113 68.946 68.868 -0.058 0.000 1.127 77 T HN 0.486 nan 8.240 nan 0.000 0.514 78 N N -0.206 118.323 118.700 -0.286 0.000 2.576 78 N HA 0.260 5.051 4.740 0.084 0.000 0.269 78 N C -0.724 174.661 175.510 -0.208 0.000 1.058 78 N CA -0.670 52.294 53.050 -0.143 0.000 0.860 78 N CB 0.967 39.406 38.487 -0.080 0.000 1.249 78 N HN 0.254 nan 8.380 nan 0.000 0.525 79 W N 1.685 122.992 121.300 0.012 0.000 2.476 79 W HA 0.059 4.768 4.660 0.081 0.000 0.281 79 W C 1.497 178.038 176.519 0.036 0.000 1.230 79 W CA 0.195 57.558 57.345 0.031 0.000 1.287 79 W CB 0.369 29.875 29.460 0.076 0.000 1.108 79 W HN 0.464 nan 8.180 nan 0.000 0.567 80 D N 0.222 120.752 120.400 0.218 0.000 2.117 80 D HA -0.167 4.523 4.640 0.084 0.000 0.197 80 D C 1.434 177.780 176.300 0.076 0.000 0.987 80 D CA 1.564 55.648 54.000 0.141 0.000 0.829 80 D CB -0.516 40.343 40.800 0.097 0.000 0.961 80 D HN 0.100 nan 8.370 nan 0.000 0.460 81 D N -0.330 120.076 120.400 0.010 0.000 2.183 81 D HA -0.075 4.615 4.640 0.084 0.000 0.203 81 D C 1.920 178.150 176.300 -0.117 0.000 0.969 81 D CA 0.340 54.312 54.000 -0.047 0.000 0.842 81 D CB -0.181 40.576 40.800 -0.071 0.000 0.957 81 D HN 0.068 nan 8.370 nan 0.000 0.484 82 M N 0.962 120.434 119.600 -0.214 0.000 2.117 82 M HA -0.117 4.414 4.480 0.084 0.000 0.262 82 M C 1.645 177.752 176.300 -0.322 0.000 1.065 82 M CA 1.476 56.490 55.300 -0.478 0.000 1.114 82 M CB -0.188 31.960 32.600 -0.753 0.000 1.361 82 M HN -0.062 nan 8.290 nan 0.000 0.408 83 E N -0.542 119.717 120.200 0.099 0.000 2.118 83 E HA -0.242 4.158 4.350 0.084 0.000 0.195 83 E C 1.973 178.848 176.600 0.458 0.000 0.992 83 E CA 1.353 58.036 56.400 0.472 0.000 0.804 83 E CB -0.169 29.786 29.700 0.424 0.000 0.741 83 E HN 0.557 nan 8.360 nan 0.000 0.458 84 K N 0.382 120.915 120.400 0.222 0.000 2.097 84 K HA -0.105 4.265 4.320 0.084 0.000 0.205 84 K C 2.145 178.879 176.600 0.224 0.000 1.050 84 K CA 0.805 57.213 56.287 0.202 0.000 0.938 84 K CB 0.005 32.546 32.500 0.067 0.000 0.718 84 K HN 0.107 nan 8.250 nan 0.000 0.442 85 I N 0.111 120.721 120.570 0.066 0.000 2.179 85 I HA -0.272 3.949 4.170 0.084 0.000 0.242 85 I C 2.118 178.324 176.117 0.148 0.000 1.088 85 I CA 1.426 62.755 61.300 0.048 0.000 1.357 85 I CB -0.949 36.928 38.000 -0.204 0.000 1.051 85 I HN 0.334 nan 8.210 nan 0.000 0.409 86 W N 0.844 122.193 121.300 0.080 0.000 2.388 86 W HA -0.180 4.529 4.660 0.080 0.000 0.294 86 W C 2.746 179.137 176.519 -0.214 0.000 1.212 86 W CA 1.143 58.351 57.345 -0.228 0.000 1.271 86 W CB -1.412 27.893 29.460 -0.258 0.000 1.126 86 W HN 0.355 nan 8.180 nan 0.000 0.535 87 H N -0.625 118.689 119.070 0.407 0.000 2.321 87 H HA -0.218 4.388 4.556 0.083 0.000 0.300 87 H C 2.108 177.681 175.328 0.409 0.000 1.087 87 H CA 2.450 58.859 56.048 0.601 0.000 1.319 87 H CB -0.554 29.619 29.762 0.686 0.000 1.379 87 H HN 0.161 nan 8.280 nan 0.000 0.501 88 H N 0.091 119.359 119.070 0.330 0.000 2.352 88 H HA -0.096 4.509 4.556 0.083 0.000 0.299 88 H C 2.097 177.383 175.328 -0.070 0.000 1.097 88 H CA 2.552 58.666 56.048 0.110 0.000 1.311 88 H CB -0.131 29.642 29.762 0.019 0.000 1.377 88 H HN 0.291 nan 8.280 nan 0.000 0.504 89 T N 0.057 114.607 114.554 -0.006 0.000 2.652 89 T HA -0.155 4.245 4.350 0.084 0.000 0.267 89 T C 1.645 176.163 174.700 -0.302 0.000 1.039 89 T CA 1.616 63.639 62.100 -0.130 0.000 1.153 89 T CB -0.470 68.318 68.868 -0.133 0.000 0.863 89 T HN 0.180 nan 8.240 nan 0.000 0.428 90 F N 0.077 119.827 119.950 -0.333 0.000 2.084 90 F HA 0.059 4.636 4.527 0.084 0.000 0.296 90 F C 2.110 177.592 175.800 -0.530 0.000 1.111 90 F CA 0.763 58.431 58.000 -0.553 0.000 1.224 90 F CB -0.780 37.664 39.000 -0.928 0.000 0.991 90 F HN 0.184 nan 8.300 nan 0.000 0.471 91 Y N -0.930 119.331 120.300 -0.064 0.000 2.436 91 Y HA 0.047 4.647 4.550 0.085 0.000 0.288 91 Y C 1.958 177.762 175.900 -0.160 0.000 1.112 91 Y CA 0.563 58.582 58.100 -0.134 0.000 1.220 91 Y CB -0.492 37.802 38.460 -0.277 0.000 1.073 91 Y HN 0.006 nan 8.280 nan 0.000 0.552 92 N N -0.956 117.649 118.700 -0.159 0.000 2.407 92 N HA -0.019 4.771 4.740 0.084 0.000 0.182 92 N C 1.338 176.634 175.510 -0.358 0.000 1.079 92 N CA 0.589 53.467 53.050 -0.288 0.000 0.882 92 N CB 0.326 38.525 38.487 -0.479 0.000 1.106 92 N HN 0.297 nan 8.380 nan 0.000 0.461 93 E N 0.877 120.828 120.200 -0.415 0.000 2.083 93 E HA 0.201 4.601 4.350 0.084 0.000 0.193 93 E C 2.088 178.599 176.600 -0.148 0.000 0.950 93 E CA 0.155 56.373 56.400 -0.304 0.000 0.849 93 E CB -0.083 29.408 29.700 -0.347 0.000 0.827 93 E HN 0.151 nan 8.360 nan 0.000 0.465 94 L N 0.397 121.533 121.223 -0.145 0.000 2.156 94 L HA 0.050 4.440 4.340 0.084 0.000 0.208 94 L C 0.401 177.281 176.870 0.018 0.000 1.095 94 L CA 0.410 55.201 54.840 -0.083 0.000 0.770 94 L CB -0.299 41.628 42.059 -0.220 0.000 0.914 94 L HN 0.124 nan 8.230 nan 0.000 0.439 95 R N 0.080 120.568 120.500 -0.021 0.000 3.267 95 R HA -0.125 4.265 4.340 0.084 0.000 0.254 95 R C -0.638 175.708 176.300 0.077 0.000 0.993 95 R CA 0.472 56.593 56.100 0.034 0.000 0.670 95 R CB -2.181 28.141 30.300 0.036 0.000 1.125 95 R HN 0.356 nan 8.270 nan 0.000 0.434 96 V N -3.467 116.474 119.914 0.045 0.000 3.113 96 V HA 0.936 5.106 4.120 0.084 0.000 0.316 96 V C 0.288 176.413 176.094 0.051 0.000 1.125 96 V CA -0.642 61.715 62.300 0.095 0.000 1.026 96 V CB 2.260 34.108 31.823 0.041 0.000 1.080 96 V HN 0.256 nan 8.190 nan 0.000 0.444 97 A N 2.277 125.172 122.820 0.125 0.000 2.269 97 A HA 0.723 5.093 4.320 0.084 0.000 0.302 97 A C -1.552 176.028 177.584 -0.007 0.000 1.266 97 A CA -1.518 50.560 52.037 0.069 0.000 0.894 97 A CB 0.454 19.504 19.000 0.083 0.000 1.147 97 A HN 0.789 nan 8.150 nan 0.000 0.537 98 P HA -0.162 nan 4.420 nan 0.000 0.218 98 P C 0.668 177.828 177.300 -0.234 0.000 1.148 98 P CA 1.293 64.101 63.100 -0.487 0.000 0.822 98 P CB 0.182 31.209 31.700 -1.122 0.000 0.784 99 E N 0.132 120.246 120.200 -0.143 0.000 2.396 99 E HA -0.175 4.225 4.350 0.084 0.000 0.200 99 E C 1.307 177.833 176.600 -0.124 0.000 1.023 99 E CA 0.975 57.314 56.400 -0.103 0.000 0.857 99 E CB -0.977 28.693 29.700 -0.050 0.000 0.775 99 E HN 0.495 nan 8.360 nan 0.000 0.525 100 E N -0.143 119.960 120.200 -0.162 0.000 2.474 100 E HA 0.061 4.461 4.350 0.084 0.000 0.195 100 E C -0.171 176.121 176.600 -0.514 0.000 1.039 100 E CA 0.102 56.301 56.400 -0.334 0.000 0.881 100 E CB 0.293 29.742 29.700 -0.419 0.000 0.970 100 E HN 0.334 nan 8.360 nan 0.000 0.486 101 H N 0.453 119.448 119.070 -0.124 0.000 2.744 101 H HA 0.259 4.865 4.556 0.083 0.000 0.339 101 H C -2.620 172.576 175.328 -0.220 0.000 1.004 101 H CA -2.427 53.546 56.048 -0.124 0.000 1.257 101 H CB 1.566 31.306 29.762 -0.037 0.000 1.552 101 H HN -0.091 nan 8.280 nan 0.000 0.522 102 P HA 0.013 nan 4.420 nan 0.000 0.265 102 P C -0.280 176.842 177.300 -0.298 0.000 1.193 102 P CA 0.322 63.080 63.100 -0.571 0.000 0.765 102 P CB 0.645 31.541 31.700 -1.340 0.000 0.823 103 T N 3.892 118.388 114.554 -0.096 0.000 2.812 103 T HA 0.443 4.843 4.350 0.084 0.000 0.282 103 T C -0.603 174.313 174.700 0.360 0.000 0.990 103 T CA -0.400 61.771 62.100 0.118 0.000 0.960 103 T CB 0.544 69.443 68.868 0.051 0.000 0.948 103 T HN 0.145 nan 8.240 nan 0.000 0.438 104 L N 5.385 126.820 121.223 0.352 0.000 2.272 104 L HA 0.682 5.072 4.340 0.084 0.000 0.289 104 L C -1.244 175.683 176.870 0.095 0.000 1.032 104 L CA -0.246 54.762 54.840 0.280 0.000 0.810 104 L CB 0.243 42.384 42.059 0.136 0.000 1.205 104 L HN 0.588 nan 8.230 nan 0.000 0.422 105 L N 3.353 124.629 121.223 0.089 0.000 2.298 105 L HA 0.787 5.177 4.340 0.084 0.000 0.268 105 L C 0.217 177.117 176.870 0.049 0.000 1.010 105 L CA -0.653 54.213 54.840 0.042 0.000 0.812 105 L CB 2.190 44.257 42.059 0.014 0.000 1.331 105 L HN 0.741 nan 8.230 nan 0.000 0.450 106 T N -2.107 112.479 114.554 0.053 0.000 2.916 106 T HA 0.715 5.115 4.350 0.084 0.000 0.292 106 T C -0.974 173.752 174.700 0.044 0.000 1.064 106 T CA -0.751 61.367 62.100 0.031 0.000 1.011 106 T CB 2.204 71.079 68.868 0.010 0.000 1.152 106 T HN 0.760 nan 8.240 nan 0.000 0.510 107 E N 0.594 120.804 120.200 0.017 0.000 2.408 107 E HA 0.677 5.077 4.350 0.084 0.000 0.275 107 E C -0.808 175.782 176.600 -0.018 0.000 0.935 107 E CA -1.580 54.832 56.400 0.020 0.000 0.775 107 E CB 1.807 31.527 29.700 0.035 0.000 1.277 107 E HN 0.880 nan 8.360 nan 0.000 0.455 108 A N 1.764 124.569 122.820 -0.024 0.000 2.257 108 A HA 0.586 4.956 4.320 0.084 0.000 0.289 108 A C -2.323 175.190 177.584 -0.118 0.000 1.095 108 A CA -1.479 50.508 52.037 -0.083 0.000 0.836 108 A CB -0.320 18.645 19.000 -0.058 0.000 1.111 108 A HN 0.524 nan 8.150 nan 0.000 0.497 109 P HA 0.247 nan 4.420 nan 0.000 0.265 109 P C -0.127 177.109 177.300 -0.107 0.000 1.193 109 P CA 0.337 63.307 63.100 -0.217 0.000 0.765 109 P CB 0.154 31.598 31.700 -0.427 0.000 0.823 110 L N -1.068 120.129 121.223 -0.043 0.000 3.717 110 L HA -0.270 4.120 4.340 0.084 0.000 0.414 110 L C 0.450 177.333 176.870 0.021 0.000 1.228 110 L CA -0.069 54.772 54.840 0.001 0.000 0.918 110 L CB -1.745 40.319 42.059 0.009 0.000 1.865 110 L HN 0.528 nan 8.230 nan 0.000 0.922 111 N N 1.881 120.596 118.700 0.025 0.000 2.440 111 N HA 0.230 5.020 4.740 0.084 0.000 0.265 111 N C -2.075 173.485 175.510 0.083 0.000 1.239 111 N CA -1.002 52.084 53.050 0.060 0.000 0.909 111 N CB 0.705 39.232 38.487 0.067 0.000 1.066 111 N HN -0.008 nan 8.380 nan 0.000 0.474 112 P HA -0.011 nan 4.420 nan 0.000 0.265 112 P C 0.369 177.744 177.300 0.126 0.000 1.187 112 P CA 0.108 63.269 63.100 0.102 0.000 0.766 112 P CB 0.537 32.310 31.700 0.122 0.000 0.820 113 K N 2.365 122.817 120.400 0.087 0.000 2.103 113 K HA -0.188 4.182 4.320 0.084 0.000 0.207 113 K C 1.921 178.649 176.600 0.213 0.000 1.048 113 K CA 1.789 58.153 56.287 0.129 0.000 0.930 113 K CB -0.463 31.967 32.500 -0.117 0.000 0.716 113 K HN 0.485 nan 8.250 nan 0.000 0.444 114 A N 1.883 124.782 122.820 0.132 0.000 1.940 114 A HA -0.219 4.151 4.320 0.084 0.000 0.219 114 A C 1.726 179.372 177.584 0.104 0.000 1.176 114 A CA 1.881 53.978 52.037 0.101 0.000 0.631 114 A CB -0.497 18.542 19.000 0.066 0.000 0.814 114 A HN 0.266 nan 8.150 nan 0.000 0.446 115 N N -0.201 118.625 118.700 0.210 0.000 2.171 115 N HA -0.102 4.689 4.740 0.084 0.000 0.184 115 N C 1.800 177.518 175.510 0.347 0.000 1.021 115 N CA 1.505 54.788 53.050 0.389 0.000 0.854 115 N CB -0.367 38.411 38.487 0.485 0.000 0.994 115 N HN 0.592 nan 8.380 nan 0.000 0.426 116 R N 0.936 121.582 120.500 0.243 0.000 2.081 116 R HA -0.033 4.357 4.340 0.084 0.000 0.235 116 R C 1.834 178.191 176.300 0.094 0.000 1.131 116 R CA 1.136 57.337 56.100 0.169 0.000 0.960 116 R CB -0.374 30.006 30.300 0.134 0.000 0.856 116 R HN 0.401 nan 8.270 nan 0.000 0.436 117 E N 0.891 121.133 120.200 0.071 0.000 2.058 117 E HA -0.221 4.179 4.350 0.084 0.000 0.194 117 E C 1.968 178.581 176.600 0.023 0.000 0.997 117 E CA 1.157 57.568 56.400 0.018 0.000 0.801 117 E CB -0.002 29.725 29.700 0.045 0.000 0.746 117 E HN 0.036 nan 8.360 nan 0.000 0.450 118 K N 1.178 121.544 120.400 -0.057 0.000 2.057 118 K HA -0.100 4.270 4.320 0.084 0.000 0.206 118 K C 1.996 178.595 176.600 -0.002 0.000 1.050 118 K CA 1.145 57.301 56.287 -0.217 0.000 0.935 118 K CB -0.275 31.737 32.500 -0.813 0.000 0.715 118 K HN 0.078 nan 8.250 nan 0.000 0.439 119 M N -0.076 119.660 119.600 0.227 0.000 2.080 119 M HA -0.207 4.323 4.480 0.084 0.000 0.260 119 M C 1.465 177.807 176.300 0.070 0.000 1.068 119 M CA 2.113 57.607 55.300 0.324 0.000 1.109 119 M CB -0.355 32.478 32.600 0.389 0.000 1.342 119 M HN 0.145 nan 8.290 nan 0.000 0.405 120 T N 0.151 114.749 114.554 0.074 0.000 2.708 120 T HA -0.254 4.146 4.350 0.084 0.000 0.266 120 T C 1.624 176.379 174.700 0.091 0.000 1.037 120 T CA 1.879 64.031 62.100 0.086 0.000 1.146 120 T CB -0.378 68.588 68.868 0.163 0.000 0.865 120 T HN 0.570 nan 8.240 nan 0.000 0.435 121 Q N 0.430 120.310 119.800 0.134 0.000 2.030 121 Q HA -0.117 4.273 4.340 0.084 0.000 0.204 121 Q C 2.311 178.339 176.000 0.046 0.000 0.986 121 Q CA 1.615 57.499 55.803 0.135 0.000 0.843 121 Q CB -0.368 28.457 28.738 0.146 0.000 0.904 121 Q HN 0.533 nan 8.270 nan 0.000 0.420 122 I N 0.216 120.833 120.570 0.078 0.000 2.163 122 I HA -0.338 3.882 4.170 0.084 0.000 0.243 122 I C 2.470 178.629 176.117 0.069 0.000 1.085 122 I CA 1.024 62.394 61.300 0.117 0.000 1.347 122 I CB -0.298 37.908 38.000 0.343 0.000 1.044 122 I HN 0.395 nan 8.210 nan 0.000 0.408 123 M N -0.390 119.186 119.600 -0.040 0.000 2.086 123 M HA -0.195 4.336 4.480 0.084 0.000 0.261 123 M C 2.414 178.560 176.300 -0.257 0.000 1.067 123 M CA 2.074 57.289 55.300 -0.143 0.000 1.116 123 M CB -1.051 31.311 32.600 -0.396 0.000 1.348 123 M HN 0.150 nan 8.290 nan 0.000 0.407 124 F N 0.481 120.269 119.950 -0.270 0.000 2.234 124 F HA -0.082 4.494 4.527 0.082 0.000 0.296 124 F C 2.402 178.057 175.800 -0.242 0.000 1.089 124 F CA 1.113 58.884 58.000 -0.382 0.000 1.343 124 F CB -0.372 38.053 39.000 -0.958 0.000 1.040 124 F HN 0.263 nan 8.300 nan 0.000 0.498 125 E N -1.283 118.904 120.200 -0.022 0.000 2.166 125 E HA -0.033 4.367 4.350 0.084 0.000 0.192 125 E C 1.925 178.494 176.600 -0.051 0.000 0.967 125 E CA 1.219 57.625 56.400 0.009 0.000 0.840 125 E CB -0.033 29.701 29.700 0.058 0.000 0.795 125 E HN 0.221 nan 8.360 nan 0.000 0.470 126 T N 0.144 114.618 114.554 -0.134 0.000 2.901 126 T HA 0.029 4.429 4.350 0.084 0.000 0.252 126 T C 1.040 175.490 174.700 -0.417 0.000 1.035 126 T CA 0.646 62.549 62.100 -0.329 0.000 1.142 126 T CB -0.026 68.538 68.868 -0.507 0.000 0.869 126 T HN 0.026 nan 8.240 nan 0.000 0.442 127 F N 1.459 121.402 119.950 -0.011 0.000 2.749 127 F HA 0.370 4.948 4.527 0.084 0.000 0.300 127 F C 0.891 176.574 175.800 -0.196 0.000 1.103 127 F CA -0.596 57.332 58.000 -0.120 0.000 1.342 127 F CB -0.382 38.468 39.000 -0.251 0.000 1.098 127 F HN 0.032 nan 8.300 nan 0.000 0.586 128 N N 0.565 119.254 118.700 -0.019 0.000 2.725 128 N HA -0.155 4.635 4.740 0.084 0.000 0.249 128 N C -0.116 175.352 175.510 -0.070 0.000 1.103 128 N CA 0.846 53.884 53.050 -0.021 0.000 0.707 128 N CB -1.921 36.565 38.487 -0.002 0.000 1.043 128 N HN 0.257 nan 8.380 nan 0.000 0.553 129 V N -1.427 118.379 119.914 -0.180 0.000 2.872 129 V HA 0.187 4.357 4.120 0.084 0.000 0.307 129 V C -0.459 175.562 176.094 -0.123 0.000 1.072 129 V CA -0.741 61.412 62.300 -0.244 0.000 1.148 129 V CB 0.833 32.421 31.823 -0.392 0.000 0.954 129 V HN -0.053 nan 8.190 nan 0.000 0.490 130 P HA 0.219 nan 4.420 nan 0.000 0.225 130 P C 0.305 177.650 177.300 0.076 0.000 1.156 130 P CA 1.542 64.636 63.100 -0.010 0.000 0.787 130 P CB 0.365 32.009 31.700 -0.094 0.000 0.802 131 A N -1.191 121.596 122.820 -0.056 0.000 2.608 131 A HA 0.765 5.135 4.320 0.084 0.000 0.292 131 A C -1.322 176.220 177.584 -0.070 0.000 1.066 131 A CA -0.517 51.546 52.037 0.043 0.000 0.676 131 A CB 1.440 20.336 19.000 -0.174 0.000 1.277 131 A HN -0.001 nan 8.150 nan 0.000 0.413 132 M N 0.582 120.341 119.600 0.264 0.000 2.603 132 M HA 0.633 5.163 4.480 0.084 0.000 0.275 132 M C -2.463 174.195 176.300 0.596 0.000 1.226 132 M CA -0.407 55.055 55.300 0.271 0.000 0.870 132 M CB 2.366 34.823 32.600 -0.237 0.000 1.716 132 M HN 1.043 nan 8.290 nan 0.000 0.482 133 Y N 1.008 121.511 120.300 0.339 0.000 2.581 133 Y HA 0.671 5.266 4.550 0.076 0.000 0.337 133 Y C -1.786 174.168 175.900 0.090 0.000 1.108 133 Y CA -0.551 57.658 58.100 0.181 0.000 1.033 133 Y CB 1.882 40.406 38.460 0.107 0.000 1.318 133 Y HN 0.358 nan 8.280 nan 0.000 0.459 134 V N 4.298 124.045 119.914 -0.278 0.000 2.444 134 V HA 0.873 5.043 4.120 0.084 0.000 0.294 134 V C -0.407 175.626 176.094 -0.101 0.000 1.022 134 V CA -0.491 61.746 62.300 -0.105 0.000 0.850 134 V CB 1.012 32.767 31.823 -0.112 0.000 0.992 134 V HN 0.884 nan 8.190 nan 0.000 0.426 135 A N 5.102 127.973 122.820 0.084 0.000 2.337 135 A HA 0.872 5.242 4.320 0.084 0.000 0.331 135 A C -0.437 177.148 177.584 0.000 0.000 1.137 135 A CA -0.781 51.317 52.037 0.101 0.000 0.807 135 A CB 0.889 19.953 19.000 0.108 0.000 1.250 135 A HN 0.791 nan 8.150 nan 0.000 0.468 136 I N 2.070 122.622 120.570 -0.031 0.000 2.452 136 I HA -0.018 4.203 4.170 0.084 0.000 0.287 136 I C 1.365 177.419 176.117 -0.105 0.000 1.079 136 I CA 0.109 61.370 61.300 -0.065 0.000 1.387 136 I CB 0.981 38.941 38.000 -0.066 0.000 1.404 136 I HN 0.900 nan 8.210 nan 0.000 0.522 137 Q N 4.764 124.515 119.800 -0.081 0.000 2.045 137 Q HA -0.257 4.133 4.340 0.084 0.000 0.206 137 Q C 2.288 178.227 176.000 -0.102 0.000 0.991 137 Q CA 2.340 58.097 55.803 -0.077 0.000 0.851 137 Q CB -0.151 28.559 28.738 -0.046 0.000 0.911 137 Q HN 0.913 nan 8.270 nan 0.000 0.418 138 A N 0.073 122.829 122.820 -0.107 0.000 1.933 138 A HA -0.137 4.233 4.320 0.084 0.000 0.218 138 A C 2.319 179.804 177.584 -0.165 0.000 1.175 138 A CA 1.360 53.333 52.037 -0.106 0.000 0.628 138 A CB -0.611 18.335 19.000 -0.091 0.000 0.814 138 A HN 0.229 nan 8.150 nan 0.000 0.444 139 V N 0.276 120.046 119.914 -0.241 0.000 2.307 139 V HA -0.258 3.912 4.120 0.084 0.000 0.245 139 V C 2.549 178.249 176.094 -0.658 0.000 1.045 139 V CA 1.875 63.907 62.300 -0.448 0.000 1.024 139 V CB -0.845 30.686 31.823 -0.486 0.000 0.651 139 V HN 0.581 nan 8.190 nan 0.000 0.449 140 L N -0.170 120.780 121.223 -0.455 0.000 2.043 140 L HA -0.209 4.181 4.340 0.084 0.000 0.212 140 L C 2.662 179.446 176.870 -0.144 0.000 1.075 140 L CA 1.847 56.504 54.840 -0.305 0.000 0.752 140 L CB -0.814 41.138 42.059 -0.179 0.000 0.891 140 L HN 0.299 nan 8.230 nan 0.000 0.432 141 S N -0.022 115.613 115.700 -0.108 0.000 2.368 141 S HA -0.185 4.335 4.470 0.084 0.000 0.225 141 S C 1.863 176.453 174.600 -0.017 0.000 1.030 141 S CA 1.367 59.547 58.200 -0.034 0.000 0.999 141 S CB -0.314 62.871 63.200 -0.025 0.000 0.844 141 S HN 0.245 nan 8.310 nan 0.000 0.459 142 L N 0.727 121.914 121.223 -0.059 0.000 2.046 142 L HA -0.082 4.308 4.340 0.084 0.000 0.208 142 L C 1.978 178.912 176.870 0.106 0.000 1.077 142 L CA 1.752 56.591 54.840 -0.001 0.000 0.747 142 L CB -0.780 41.257 42.059 -0.036 0.000 0.896 142 L HN 0.245 nan 8.230 nan 0.000 0.432 143 Y N 0.064 120.330 120.300 -0.056 0.000 2.151 143 Y HA -0.236 4.368 4.550 0.091 0.000 0.284 143 Y C 2.647 178.514 175.900 -0.054 0.000 1.166 143 Y CA 0.852 58.910 58.100 -0.070 0.000 1.163 143 Y CB -1.580 36.817 38.460 -0.106 0.000 0.974 143 Y HN 0.331 nan 8.280 nan 0.000 0.511 144 A N -0.426 122.471 122.820 0.128 0.000 2.015 144 A HA -0.143 4.227 4.320 0.084 0.000 0.219 144 A C 2.400 180.019 177.584 0.058 0.000 1.163 144 A CA 1.775 53.855 52.037 0.072 0.000 0.646 144 A CB -0.885 18.154 19.000 0.065 0.000 0.806 144 A HN 0.465 nan 8.150 nan 0.000 0.448 145 S N -1.728 114.007 115.700 0.058 0.000 2.562 145 S HA 0.357 4.877 4.470 0.084 0.000 0.221 145 S C 1.268 175.891 174.600 0.039 0.000 0.975 145 S CA 1.080 59.307 58.200 0.045 0.000 0.918 145 S CB -0.320 62.905 63.200 0.041 0.000 0.772 145 S HN 1.944 nan 8.310 nan 0.000 0.531 146 G N 0.663 109.487 108.800 0.040 0.000 2.141 146 G HA2 -0.160 3.850 3.960 0.084 0.000 0.195 146 G HA3 -0.160 3.850 3.960 0.084 0.000 0.195 146 G C -0.145 174.765 174.900 0.017 0.000 1.012 146 G CA -0.313 44.798 45.100 0.018 0.000 0.696 146 G HN 0.645 nan 8.290 nan 0.000 0.508 147 R N -1.327 119.199 120.500 0.044 0.000 2.740 147 R HA 0.696 5.087 4.340 0.084 0.000 0.273 147 R C 0.940 177.297 176.300 0.094 0.000 0.998 147 R CA -0.219 55.908 56.100 0.044 0.000 0.900 147 R CB 1.361 31.687 30.300 0.043 0.000 1.223 147 R HN 0.297 nan 8.270 nan 0.000 0.466 148 T N -3.540 111.044 114.554 0.049 0.000 3.003 148 T HA 0.163 4.563 4.350 0.084 0.000 0.261 148 T C 0.330 175.035 174.700 0.008 0.000 1.003 148 T CA 0.001 62.153 62.100 0.086 0.000 0.917 148 T CB 0.563 69.451 68.868 0.033 0.000 1.084 148 T HN 0.378 nan 8.240 nan 0.000 0.522 149 T N 1.420 115.959 114.554 -0.025 0.000 2.812 149 T HA 0.741 5.141 4.350 0.084 0.000 0.282 149 T C -0.076 174.640 174.700 0.026 0.000 0.990 149 T CA -0.240 61.840 62.100 -0.032 0.000 0.960 149 T CB 1.503 70.293 68.868 -0.130 0.000 0.948 149 T HN 0.707 nan 8.240 nan 0.000 0.438 150 G N 1.659 110.488 108.800 0.048 0.000 2.313 150 G HA2 0.451 4.461 3.960 0.084 0.000 0.296 150 G HA3 0.451 4.461 3.960 0.084 0.000 0.296 150 G C -2.132 172.782 174.900 0.024 0.000 1.356 150 G CA -0.826 44.298 45.100 0.041 0.000 0.833 150 G HN 0.841 nan 8.290 nan 0.000 0.552 151 I N 0.602 121.177 120.570 0.008 0.000 2.436 151 I HA 0.671 4.891 4.170 0.084 0.000 0.289 151 I C -0.704 175.408 176.117 -0.008 0.000 1.010 151 I CA -1.051 60.241 61.300 -0.015 0.000 1.098 151 I CB 1.646 39.618 38.000 -0.047 0.000 1.266 151 I HN 0.338 nan 8.210 nan 0.000 0.434 152 V N 7.882 127.788 119.914 -0.014 0.000 2.439 152 V HA 0.294 4.465 4.120 0.084 0.000 0.282 152 V C -0.206 175.886 176.094 -0.003 0.000 1.039 152 V CA -0.627 61.669 62.300 -0.008 0.000 0.913 152 V CB 1.510 33.321 31.823 -0.020 0.000 0.983 152 V HN 0.556 nan 8.190 nan 0.000 0.460 153 L N 4.728 125.953 121.223 0.004 0.000 2.262 153 L HA 0.578 4.968 4.340 0.084 0.000 0.288 153 L C -0.504 176.370 176.870 0.007 0.000 1.035 153 L CA 0.248 55.089 54.840 0.002 0.000 0.820 153 L CB 1.038 43.095 42.059 -0.004 0.000 1.204 153 L HN 0.642 nan 8.230 nan 0.000 0.424 154 D N 3.029 123.440 120.400 0.019 0.000 2.414 154 D HA 0.341 5.031 4.640 0.084 0.000 0.232 154 D C -1.284 175.030 176.300 0.023 0.000 1.070 154 D CA 0.086 54.101 54.000 0.025 0.000 0.839 154 D CB 1.506 42.329 40.800 0.038 0.000 1.079 154 D HN 0.424 nan 8.370 nan 0.000 0.521 155 S N 2.395 118.098 115.700 0.005 0.000 2.596 155 S HA 0.748 5.269 4.470 0.084 0.000 0.318 155 S C 0.223 174.822 174.600 -0.002 0.000 1.097 155 S CA -0.453 57.742 58.200 -0.009 0.000 1.080 155 S CB 0.936 64.126 63.200 -0.018 0.000 0.991 155 S HN 0.523 nan 8.310 nan 0.000 0.471 156 G N 2.738 111.536 108.800 -0.003 0.000 3.310 156 G HA2 0.249 4.260 3.960 0.084 0.000 0.176 156 G HA3 0.249 4.260 3.960 0.084 0.000 0.176 156 G C 0.161 175.055 174.900 -0.011 0.000 1.307 156 G CA -0.034 45.064 45.100 -0.003 0.000 0.935 156 G HN 0.616 nan 8.290 nan 0.000 0.628 157 D N -1.627 118.765 120.400 -0.013 0.000 2.324 157 D HA 0.162 4.852 4.640 0.084 0.000 0.212 157 D C 2.095 178.369 176.300 -0.044 0.000 0.984 157 D CA 1.360 55.348 54.000 -0.020 0.000 0.885 157 D CB 0.189 40.985 40.800 -0.007 0.000 0.996 157 D HN 0.370 nan 8.370 nan 0.000 0.505 158 G N -0.610 108.162 108.800 -0.047 0.000 2.759 158 G HA2 0.324 4.334 3.960 0.084 0.000 0.208 158 G HA3 0.324 4.334 3.960 0.084 0.000 0.208 158 G C -0.176 174.681 174.900 -0.071 0.000 1.076 158 G CA 0.154 45.211 45.100 -0.070 0.000 0.789 158 G HN 0.188 nan 8.290 nan 0.000 0.546 159 V N 0.212 120.090 119.914 -0.059 0.000 3.087 159 V HA 0.735 4.905 4.120 0.084 0.000 0.306 159 V C -1.373 174.656 176.094 -0.110 0.000 1.187 159 V CA -0.404 61.833 62.300 -0.105 0.000 0.999 159 V CB 2.448 34.215 31.823 -0.095 0.000 1.049 159 V HN 0.043 nan 8.190 nan 0.000 0.431 160 T N 3.686 118.118 114.554 -0.204 0.000 2.824 160 T HA 0.702 5.102 4.350 0.084 0.000 0.282 160 T C -1.344 173.186 174.700 -0.284 0.000 0.993 160 T CA -0.217 61.786 62.100 -0.162 0.000 0.967 160 T CB 1.001 69.784 68.868 -0.141 0.000 0.960 160 T HN 0.804 nan 8.240 nan 0.000 0.441 161 H N 1.183 120.222 119.070 -0.052 0.000 2.768 161 H HA 0.468 5.076 4.556 0.087 0.000 0.371 161 H C -0.242 175.053 175.328 -0.054 0.000 1.151 161 H CA -0.832 55.185 56.048 -0.051 0.000 1.165 161 H CB 1.348 31.084 29.762 -0.043 0.000 1.722 161 H HN 0.359 nan 8.280 nan 0.000 0.543 162 N N 1.413 120.157 118.700 0.074 0.000 2.421 162 N HA 0.313 5.103 4.740 0.084 0.000 0.285 162 N C -1.242 174.274 175.510 0.010 0.000 1.027 162 N CA -0.314 52.747 53.050 0.019 0.000 0.918 162 N CB 2.259 40.733 38.487 -0.022 0.000 1.152 162 N HN 0.162 nan 8.380 nan 0.000 0.485 163 V N 4.362 124.266 119.914 -0.017 0.000 2.419 163 V HA 0.326 4.496 4.120 0.084 0.000 0.287 163 V C -2.288 173.777 176.094 -0.048 0.000 1.017 163 V CA -1.571 60.702 62.300 -0.045 0.000 0.844 163 V CB 1.793 33.581 31.823 -0.059 0.000 1.011 163 V HN 0.519 nan 8.190 nan 0.000 0.429 164 P HA 0.564 nan 4.420 nan 0.000 0.279 164 P C -0.832 176.462 177.300 -0.011 0.000 1.239 164 P CA -0.246 62.828 63.100 -0.043 0.000 0.789 164 P CB 1.508 33.163 31.700 -0.075 0.000 0.933 165 I N 2.777 123.370 120.570 0.039 0.000 2.569 165 I HA 0.334 4.554 4.170 0.084 0.000 0.290 165 I C -1.049 175.166 176.117 0.164 0.000 1.088 165 I CA -0.839 60.507 61.300 0.075 0.000 1.047 165 I CB 2.112 40.119 38.000 0.012 0.000 1.237 165 I HN 0.266 nan 8.210 nan 0.000 0.421 166 Y N 5.013 125.357 120.300 0.073 0.000 2.331 166 Y HA 0.321 4.872 4.550 0.002 0.000 0.334 166 Y C 0.266 176.246 175.900 0.134 0.000 0.960 166 Y CA -0.760 57.392 58.100 0.087 0.000 1.130 166 Y CB 1.204 39.712 38.460 0.080 0.000 1.164 166 Y HN 0.680 nan 8.280 nan 0.000 0.458 167 E N 4.141 124.124 120.200 -0.362 0.000 2.269 167 E HA -0.286 4.114 4.350 0.084 0.000 0.223 167 E C 1.044 177.668 176.600 0.039 0.000 1.244 167 E CA 0.993 57.279 56.400 -0.190 0.000 0.713 167 E CB -1.288 28.278 29.700 -0.225 0.000 1.178 167 E HN 1.202 nan 8.360 nan 0.000 0.370 168 G N -1.212 107.603 108.800 0.025 0.000 2.199 168 G HA2 -0.349 3.661 3.960 0.084 0.000 0.254 168 G HA3 -0.349 3.661 3.960 0.084 0.000 0.254 168 G C -0.264 174.499 174.900 -0.228 0.000 0.982 168 G CA 0.363 45.444 45.100 -0.031 0.000 0.632 168 G HN 0.322 nan 8.290 nan 0.000 0.529 169 Y N 1.182 121.527 120.300 0.076 0.000 2.364 169 Y HA 0.687 5.258 4.550 0.035 0.000 0.340 169 Y C 0.725 176.661 175.900 0.061 0.000 0.975 169 Y CA -0.365 57.781 58.100 0.077 0.000 1.089 169 Y CB 1.826 40.340 38.460 0.090 0.000 1.192 169 Y HN 0.461 nan 8.280 nan 0.000 0.454 170 A N 4.036 126.952 122.820 0.161 0.000 2.445 170 A HA 0.458 4.828 4.320 0.084 0.000 0.242 170 A C -0.586 177.048 177.584 0.084 0.000 1.075 170 A CA -0.267 51.815 52.037 0.075 0.000 0.777 170 A CB 0.058 19.070 19.000 0.020 0.000 1.013 170 A HN 0.828 nan 8.150 nan 0.000 0.493 171 L N 4.021 125.228 121.223 -0.026 0.000 2.335 171 L HA 0.288 4.678 4.340 0.084 0.000 0.268 171 L C -1.458 175.200 176.870 -0.353 0.000 1.037 171 L CA -1.502 53.236 54.840 -0.171 0.000 0.895 171 L CB 1.619 43.531 42.059 -0.244 0.000 1.266 171 L HN 0.620 nan 8.230 nan 0.000 0.439 172 P HA -0.178 nan 4.420 nan 0.000 0.221 172 P C 1.202 178.443 177.300 -0.098 0.000 1.150 172 P CA 1.247 64.300 63.100 -0.079 0.000 0.800 172 P CB -0.087 31.631 31.700 0.029 0.000 0.787 173 H N -0.282 118.788 119.070 0.000 0.000 2.521 173 H HA 0.192 4.814 4.556 0.111 0.000 0.286 173 H C 1.187 176.505 175.328 -0.016 0.000 1.034 173 H CA 1.254 57.297 56.048 -0.009 0.000 1.278 173 H CB -0.634 29.118 29.762 -0.016 0.000 1.386 173 H HN 0.115 nan 8.280 nan 0.000 0.567 174 A N 1.185 123.778 122.820 -0.379 0.000 2.431 174 A HA 0.297 4.667 4.320 0.084 0.000 0.239 174 A C 0.894 178.396 177.584 -0.136 0.000 1.230 174 A CA -0.543 51.366 52.037 -0.213 0.000 0.928 174 A CB 0.038 18.880 19.000 -0.264 0.000 1.006 174 A HN 0.183 nan 8.150 nan 0.000 0.520 175 I N 2.033 122.537 120.570 -0.111 0.000 2.618 175 I HA 0.058 4.279 4.170 0.084 0.000 0.284 175 I C -0.005 176.112 176.117 -0.001 0.000 1.146 175 I CA 0.536 61.811 61.300 -0.041 0.000 1.425 175 I CB 0.592 38.578 38.000 -0.024 0.000 1.383 175 I HN 0.234 nan 8.210 nan 0.000 0.562 176 M N 6.744 126.353 119.600 0.015 0.000 2.598 176 M HA 0.512 5.042 4.480 0.084 0.000 0.317 176 M C -0.442 175.863 176.300 0.009 0.000 1.179 176 M CA -0.555 54.745 55.300 -0.000 0.000 0.936 176 M CB 1.997 34.575 32.600 -0.037 0.000 1.713 176 M HN 0.528 nan 8.290 nan 0.000 0.460 177 R N 1.646 122.109 120.500 -0.063 0.000 2.686 177 R HA 0.761 5.151 4.340 0.084 0.000 0.286 177 R C -2.030 174.157 176.300 -0.188 0.000 0.969 177 R CA -0.750 55.220 56.100 -0.216 0.000 0.898 177 R CB 2.042 32.202 30.300 -0.234 0.000 1.183 177 R HN 0.605 nan 8.270 nan 0.000 0.456 178 L N 3.349 124.433 121.223 -0.233 0.000 2.349 178 L HA 0.406 4.796 4.340 0.084 0.000 0.278 178 L C -0.949 175.811 176.870 -0.183 0.000 0.996 178 L CA -0.190 54.544 54.840 -0.176 0.000 0.825 178 L CB 1.918 43.880 42.059 -0.163 0.000 1.243 178 L HN 0.630 nan 8.230 nan 0.000 0.412 179 D N 5.548 125.862 120.400 -0.142 0.000 3.008 179 D HA 0.297 4.987 4.640 0.084 0.000 0.242 179 D C -0.635 175.599 176.300 -0.109 0.000 1.222 179 D CA 0.479 54.404 54.000 -0.124 0.000 0.883 179 D CB -0.425 40.319 40.800 -0.093 0.000 1.110 179 D HN 0.432 nan 8.370 nan 0.000 0.455 180 L N -2.895 118.256 121.223 -0.120 0.000 2.518 180 L HA 0.924 5.314 4.340 0.084 0.000 0.257 180 L C -0.933 175.876 176.870 -0.101 0.000 0.980 180 L CA -1.068 53.710 54.840 -0.103 0.000 0.837 180 L CB 1.754 43.749 42.059 -0.106 0.000 1.410 180 L HN -0.162 nan 8.230 nan 0.000 0.410 181 A N 1.295 124.069 122.820 -0.076 0.000 4.642 181 A HA 0.754 5.124 4.320 0.084 0.000 0.248 181 A C 0.911 178.482 177.584 -0.022 0.000 0.987 181 A CA -0.017 51.989 52.037 -0.053 0.000 0.622 181 A CB -0.360 18.609 19.000 -0.051 0.000 1.769 181 A HN 1.356 nan 8.150 nan 0.000 0.864 182 G N 0.239 109.038 108.800 -0.001 0.000 2.469 182 G HA2 -0.246 3.764 3.960 0.084 0.000 0.219 182 G HA3 -0.246 3.764 3.960 0.084 0.000 0.219 182 G C 1.459 176.364 174.900 0.008 0.000 1.150 182 G CA 1.643 46.758 45.100 0.025 0.000 0.763 182 G HN 0.996 nan 8.290 nan 0.000 0.561 183 R N 0.318 120.805 120.500 -0.023 0.000 2.120 183 R HA -0.011 4.379 4.340 0.084 0.000 0.234 183 R C 1.673 177.957 176.300 -0.027 0.000 1.123 183 R CA 1.726 57.804 56.100 -0.037 0.000 0.975 183 R CB -0.615 29.637 30.300 -0.080 0.000 0.866 183 R HN 0.239 nan 8.270 nan 0.000 0.446 184 D N 0.938 121.323 120.400 -0.025 0.000 2.144 184 D HA -0.097 4.593 4.640 0.084 0.000 0.200 184 D C 1.917 178.237 176.300 0.034 0.000 0.978 184 D CA 0.929 54.923 54.000 -0.010 0.000 0.833 184 D CB 0.053 40.832 40.800 -0.035 0.000 0.961 184 D HN 0.175 nan 8.370 nan 0.000 0.470 185 L N 1.015 122.258 121.223 0.034 0.000 2.093 185 L HA -0.089 4.302 4.340 0.084 0.000 0.208 185 L C 2.573 179.498 176.870 0.093 0.000 1.085 185 L CA 1.432 56.319 54.840 0.079 0.000 0.755 185 L CB -0.978 41.128 42.059 0.078 0.000 0.904 185 L HN -0.045 nan 8.230 nan 0.000 0.435 186 T N -0.825 113.753 114.554 0.039 0.000 2.708 186 T HA -0.175 4.225 4.350 0.084 0.000 0.266 186 T C 1.459 176.133 174.700 -0.044 0.000 1.037 186 T CA 1.583 63.672 62.100 -0.018 0.000 1.146 186 T CB -0.222 68.624 68.868 -0.035 0.000 0.865 186 T HN 0.288 nan 8.240 nan 0.000 0.435 187 D N -0.060 120.334 120.400 -0.010 0.000 2.117 187 D HA -0.069 4.621 4.640 0.084 0.000 0.197 187 D C 1.681 177.990 176.300 0.015 0.000 0.987 187 D CA 0.878 54.871 54.000 -0.011 0.000 0.829 187 D CB -0.405 40.398 40.800 0.006 0.000 0.961 187 D HN 0.447 nan 8.370 nan 0.000 0.460 188 Y N 1.084 121.355 120.300 -0.049 0.000 2.200 188 Y HA -0.152 4.449 4.550 0.085 0.000 0.290 188 Y C 2.103 177.972 175.900 -0.052 0.000 1.137 188 Y CA 0.932 59.011 58.100 -0.035 0.000 1.163 188 Y CB -0.416 38.038 38.460 -0.010 0.000 0.988 188 Y HN -0.071 nan 8.280 nan 0.000 0.518 189 L N 0.335 121.487 121.223 -0.119 0.000 2.046 189 L HA -0.223 4.167 4.340 0.084 0.000 0.208 189 L C 2.522 179.224 176.870 -0.281 0.000 1.077 189 L CA 2.182 56.887 54.840 -0.226 0.000 0.747 189 L CB -0.839 41.144 42.059 -0.126 0.000 0.896 189 L HN 0.460 nan 8.230 nan 0.000 0.432 190 M N -0.876 118.560 119.600 -0.274 0.000 2.108 190 M HA -0.286 4.244 4.480 0.084 0.000 0.261 190 M C 2.382 178.609 176.300 -0.123 0.000 1.066 190 M CA 2.052 57.163 55.300 -0.316 0.000 1.107 190 M CB -0.178 32.262 32.600 -0.267 0.000 1.356 190 M HN 0.281 nan 8.290 nan 0.000 0.406 191 K N 0.703 121.017 120.400 -0.143 0.000 2.026 191 K HA -0.195 4.175 4.320 0.084 0.000 0.208 191 K C 1.803 178.310 176.600 -0.155 0.000 1.048 191 K CA 2.093 58.310 56.287 -0.118 0.000 0.929 191 K CB -0.492 31.934 32.500 -0.124 0.000 0.713 191 K HN 0.661 nan 8.250 nan 0.000 0.439 192 I N -1.515 118.867 120.570 -0.314 0.000 2.546 192 I HA -0.147 4.073 4.170 0.084 0.000 0.255 192 I C 1.759 177.826 176.117 -0.083 0.000 1.163 192 I CA 0.962 62.105 61.300 -0.262 0.000 1.457 192 I CB -0.257 37.483 38.000 -0.432 0.000 1.092 192 I HN 0.066 nan 8.210 nan 0.000 0.434 193 L N 1.025 122.243 121.223 -0.009 0.000 2.156 193 L HA -0.076 4.314 4.340 0.084 0.000 0.208 193 L C 2.635 179.716 176.870 0.353 0.000 1.095 193 L CA 1.328 56.307 54.840 0.231 0.000 0.770 193 L CB -0.771 41.443 42.059 0.257 0.000 0.914 193 L HN 0.260 nan 8.230 nan 0.000 0.439 194 T N -0.637 114.078 114.554 0.268 0.000 2.788 194 T HA -0.175 4.225 4.350 0.084 0.000 0.268 194 T C 1.621 176.348 174.700 0.045 0.000 1.044 194 T CA 1.135 63.345 62.100 0.182 0.000 1.139 194 T CB -0.150 68.812 68.868 0.157 0.000 0.867 194 T HN 0.393 nan 8.240 nan 0.000 0.454 195 E N 0.627 120.833 120.200 0.010 0.000 2.333 195 E HA -0.074 4.326 4.350 0.084 0.000 0.198 195 E C 2.128 178.693 176.600 -0.057 0.000 1.007 195 E CA 0.497 56.877 56.400 -0.035 0.000 0.845 195 E CB 0.037 29.704 29.700 -0.054 0.000 0.766 195 E HN 0.230 nan 8.360 nan 0.000 0.507 196 R N -0.536 119.933 120.500 -0.050 0.000 2.310 196 R HA 0.045 4.435 4.340 0.084 0.000 0.202 196 R C 1.229 177.310 176.300 -0.365 0.000 0.933 196 R CA 0.771 56.777 56.100 -0.156 0.000 1.054 196 R CB 0.688 30.954 30.300 -0.057 0.000 0.985 196 R HN 0.314 nan 8.270 nan 0.000 0.489 197 G N 0.240 108.881 108.800 -0.265 0.000 2.176 197 G HA2 -0.269 3.741 3.960 0.084 0.000 0.232 197 G HA3 -0.269 3.741 3.960 0.084 0.000 0.232 197 G C -0.223 174.477 174.900 -0.334 0.000 0.986 197 G CA -0.231 44.692 45.100 -0.296 0.000 0.643 197 G HN 0.233 nan 8.290 nan 0.000 0.522 198 Y N 1.500 121.735 120.300 -0.109 0.000 2.326 198 Y HA 0.589 5.189 4.550 0.084 0.000 0.324 198 Y C 0.997 176.620 175.900 -0.461 0.000 1.291 198 Y CA -0.442 57.485 58.100 -0.288 0.000 1.348 198 Y CB 1.560 39.871 38.460 -0.249 0.000 1.294 198 Y HN 0.485 nan 8.280 nan 0.000 0.525 199 S N 0.925 116.270 115.700 -0.592 0.000 2.614 199 S HA 0.736 5.256 4.470 0.084 0.000 0.288 199 S C -1.472 172.689 174.600 -0.731 0.000 1.137 199 S CA -0.853 57.053 58.200 -0.489 0.000 0.992 199 S CB 0.301 63.373 63.200 -0.214 0.000 1.026 199 S HN 0.383 nan 8.310 nan 0.000 0.486 200 F N 2.503 122.467 119.950 0.024 0.000 2.552 200 F HA 0.421 4.999 4.527 0.085 0.000 0.369 200 F C 0.939 176.742 175.800 0.005 0.000 1.112 200 F CA -1.013 56.992 58.000 0.008 0.000 1.129 200 F CB 1.594 40.590 39.000 -0.008 0.000 1.360 200 F HN 0.583 nan 8.300 nan 0.000 0.473 201 V N -1.831 118.151 119.914 0.114 0.000 3.212 201 V HA 0.165 4.335 4.120 0.084 0.000 0.244 201 V C 0.903 177.035 176.094 0.065 0.000 1.151 201 V CA 0.736 63.080 62.300 0.073 0.000 1.119 201 V CB 0.098 31.941 31.823 0.032 0.000 0.838 201 V HN 0.545 nan 8.190 nan 0.000 0.470 202 T N -2.260 112.333 114.554 0.065 0.000 2.874 202 T HA 0.287 4.687 4.350 0.084 0.000 0.281 202 T C 1.095 175.831 174.700 0.060 0.000 0.994 202 T CA 0.650 62.781 62.100 0.051 0.000 1.015 202 T CB 1.144 70.036 68.868 0.040 0.000 1.028 202 T HN 0.242 nan 8.240 nan 0.000 0.523 203 T N 1.594 116.174 114.554 0.043 0.000 2.720 203 T HA -0.106 4.294 4.350 0.084 0.000 0.268 203 T C 2.368 177.096 174.700 0.045 0.000 1.037 203 T CA 1.693 63.816 62.100 0.039 0.000 1.144 203 T CB -0.917 67.967 68.868 0.026 0.000 0.864 203 T HN 0.822 nan 8.240 nan 0.000 0.444 204 A N 1.426 124.274 122.820 0.046 0.000 1.908 204 A HA -0.188 4.182 4.320 0.084 0.000 0.218 204 A C 2.182 179.813 177.584 0.079 0.000 1.181 204 A CA 1.921 53.990 52.037 0.054 0.000 0.627 204 A CB -0.571 18.457 19.000 0.047 0.000 0.818 204 A HN 0.602 nan 8.150 nan 0.000 0.445 205 E N -0.744 119.519 120.200 0.106 0.000 2.107 205 E HA -0.141 4.260 4.350 0.084 0.000 0.191 205 E C 2.304 179.018 176.600 0.191 0.000 0.982 205 E CA 0.977 57.492 56.400 0.191 0.000 0.809 205 E CB -0.108 29.724 29.700 0.220 0.000 0.756 205 E HN 0.579 nan 8.360 nan 0.000 0.459 206 R N 0.759 121.321 120.500 0.104 0.000 2.092 206 R HA -0.071 4.320 4.340 0.084 0.000 0.231 206 R C 2.078 178.352 176.300 -0.043 0.000 1.119 206 R CA 0.829 56.931 56.100 0.003 0.000 0.970 206 R CB -0.039 30.270 30.300 0.017 0.000 0.864 206 R HN 0.077 nan 8.270 nan 0.000 0.440 207 E N 0.715 120.917 120.200 0.002 0.000 2.204 207 E HA -0.148 4.252 4.350 0.084 0.000 0.195 207 E C 1.957 178.544 176.600 -0.021 0.000 0.990 207 E CA 0.790 57.189 56.400 -0.002 0.000 0.821 207 E CB 0.005 29.721 29.700 0.026 0.000 0.750 207 E HN 0.257 nan 8.360 nan 0.000 0.477 208 I N 0.640 121.203 120.570 -0.011 0.000 2.226 208 I HA -0.202 4.018 4.170 0.084 0.000 0.245 208 I C 2.458 178.421 176.117 -0.256 0.000 1.100 208 I CA 0.757 62.022 61.300 -0.058 0.000 1.374 208 I CB -1.219 36.812 38.000 0.051 0.000 1.057 208 I HN -0.069 nan 8.210 nan 0.000 0.413 209 V N 0.809 120.540 119.914 -0.306 0.000 2.343 209 V HA -0.257 3.913 4.120 0.084 0.000 0.247 209 V C 2.737 178.673 176.094 -0.263 0.000 1.051 209 V CA 1.825 63.867 62.300 -0.431 0.000 1.036 209 V CB -0.844 30.628 31.823 -0.585 0.000 0.654 209 V HN 0.378 nan 8.190 nan 0.000 0.451 210 R N 0.118 120.517 120.500 -0.168 0.000 2.091 210 R HA -0.247 4.143 4.340 0.084 0.000 0.238 210 R C 2.132 178.387 176.300 -0.076 0.000 1.136 210 R CA 2.321 58.367 56.100 -0.091 0.000 0.959 210 R CB -0.448 29.823 30.300 -0.049 0.000 0.856 210 R HN 0.566 nan 8.270 nan 0.000 0.437 211 D N -0.015 120.337 120.400 -0.079 0.000 2.123 211 D HA -0.140 4.551 4.640 0.084 0.000 0.196 211 D C 1.846 178.110 176.300 -0.060 0.000 0.992 211 D CA 1.384 55.372 54.000 -0.021 0.000 0.833 211 D CB -0.004 40.848 40.800 0.086 0.000 0.954 211 D HN 0.300 nan 8.370 nan 0.000 0.455 212 I N 0.216 120.620 120.570 -0.277 0.000 2.226 212 I HA -0.236 3.984 4.170 0.084 0.000 0.245 212 I C 2.468 178.547 176.117 -0.063 0.000 1.100 212 I CA 0.975 62.117 61.300 -0.262 0.000 1.374 212 I CB -0.306 37.426 38.000 -0.446 0.000 1.057 212 I HN 0.035 nan 8.210 nan 0.000 0.413 213 K N 1.410 121.776 120.400 -0.057 0.000 2.032 213 K HA -0.228 4.142 4.320 0.084 0.000 0.209 213 K C 1.864 178.514 176.600 0.083 0.000 1.048 213 K CA 1.827 58.148 56.287 0.057 0.000 0.927 213 K CB -0.066 32.467 32.500 0.056 0.000 0.712 213 K HN 0.365 nan 8.250 nan 0.000 0.441 214 E N -0.228 119.975 120.200 0.005 0.000 2.347 214 E HA -0.119 4.281 4.350 0.084 0.000 0.196 214 E C 1.607 178.206 176.600 -0.002 0.000 1.008 214 E CA 0.850 57.223 56.400 -0.044 0.000 0.852 214 E CB 0.256 29.926 29.700 -0.049 0.000 0.783 214 E HN 0.308 nan 8.360 nan 0.000 0.505 215 K N -0.399 120.036 120.400 0.058 0.000 2.365 215 K HA 0.193 4.564 4.320 0.084 0.000 0.195 215 K C 1.548 178.224 176.600 0.127 0.000 1.079 215 K CA 0.171 56.513 56.287 0.091 0.000 0.979 215 K CB 0.720 33.299 32.500 0.133 0.000 0.929 215 K HN -0.003 nan 8.250 nan 0.000 0.523 216 L N 0.073 121.386 121.223 0.150 0.000 2.781 216 L HA 0.235 4.625 4.340 0.084 0.000 0.245 216 L C 0.262 177.293 176.870 0.268 0.000 1.118 216 L CA -0.376 54.578 54.840 0.190 0.000 0.918 216 L CB 0.917 43.076 42.059 0.166 0.000 1.246 216 L HN 0.054 nan 8.230 nan 0.000 0.526 217 C N 0.662 120.128 119.300 0.277 0.000 2.520 217 C HA 0.466 4.976 4.460 0.084 0.000 0.376 217 C C -0.042 175.244 174.990 0.494 0.000 1.268 217 C CA -0.406 58.812 59.018 0.333 0.000 2.414 217 C CB -0.006 27.943 27.740 0.348 0.000 2.521 217 C HN 0.398 nan 8.230 nan 0.000 0.618 218 Y N -1.391 119.083 120.300 0.289 0.000 2.656 218 Y HA 0.689 5.288 4.550 0.083 0.000 0.334 218 Y C -1.256 174.767 175.900 0.204 0.000 1.179 218 Y CA -1.357 56.902 58.100 0.265 0.000 1.050 218 Y CB 0.348 38.925 38.460 0.196 0.000 1.308 218 Y HN 0.283 nan 8.280 nan 0.000 0.456 219 V N 2.804 122.885 119.914 0.279 0.000 2.383 219 V HA 0.712 4.882 4.120 0.084 0.000 0.275 219 V C 0.469 176.666 176.094 0.172 0.000 1.036 219 V CA -0.310 62.066 62.300 0.127 0.000 0.889 219 V CB 0.688 32.603 31.823 0.153 0.000 0.985 219 V HN 1.032 nan 8.190 nan 0.000 0.459 220 A N 4.205 127.050 122.820 0.041 0.000 2.425 220 A HA 0.409 4.779 4.320 0.084 0.000 0.249 220 A C 0.908 178.455 177.584 -0.062 0.000 1.084 220 A CA -0.251 51.779 52.037 -0.011 0.000 0.781 220 A CB 0.327 19.208 19.000 -0.199 0.000 1.019 220 A HN 0.859 nan 8.150 nan 0.000 0.490 221 L N 1.199 122.388 121.223 -0.057 0.000 2.027 221 L HA 0.026 4.416 4.340 0.084 0.000 0.206 221 L C 0.651 177.454 176.870 -0.112 0.000 1.074 221 L CA 2.044 56.831 54.840 -0.088 0.000 0.745 221 L CB -0.083 41.940 42.059 -0.060 0.000 0.898 221 L HN 0.779 nan 8.230 nan 0.000 0.433 222 D N -1.571 118.773 120.400 -0.094 0.000 2.505 222 D HA 0.013 4.704 4.640 0.084 0.000 0.250 222 D C 0.603 176.875 176.300 -0.047 0.000 1.164 222 D CA -0.437 53.522 54.000 -0.068 0.000 0.870 222 D CB 1.113 41.874 40.800 -0.065 0.000 1.160 222 D HN 0.078 nan 8.370 nan 0.000 0.549 223 F N 4.093 123.971 119.950 -0.120 0.000 2.069 223 F HA -0.178 4.400 4.527 0.085 0.000 0.298 223 F C 1.739 177.554 175.800 0.025 0.000 1.113 223 F CA 1.742 59.721 58.000 -0.036 0.000 1.214 223 F CB 0.259 39.268 39.000 0.014 0.000 0.978 223 F HN 0.392 nan 8.300 nan 0.000 0.474 224 E N 0.403 120.572 120.200 -0.051 0.000 2.077 224 E HA -0.201 4.199 4.350 0.084 0.000 0.193 224 E C 1.909 178.418 176.600 -0.152 0.000 0.989 224 E CA 1.487 57.814 56.400 -0.121 0.000 0.800 224 E CB -0.524 29.182 29.700 0.009 0.000 0.746 224 E HN 0.357 nan 8.360 nan 0.000 0.452 225 N N 0.393 119.020 118.700 -0.123 0.000 2.120 225 N HA -0.164 4.626 4.740 0.084 0.000 0.188 225 N C 1.700 177.110 175.510 -0.168 0.000 1.024 225 N CA 1.155 54.135 53.050 -0.118 0.000 0.852 225 N CB -0.242 38.188 38.487 -0.097 0.000 1.003 225 N HN 0.122 nan 8.380 nan 0.000 0.424 226 E N 0.007 120.039 120.200 -0.281 0.000 2.106 226 E HA -0.009 4.391 4.350 0.084 0.000 0.192 226 E C 1.759 178.211 176.600 -0.247 0.000 0.984 226 E CA 0.786 56.919 56.400 -0.446 0.000 0.806 226 E CB -0.022 29.089 29.700 -0.981 0.000 0.750 226 E HN 0.163 nan 8.360 nan 0.000 0.458 227 M N -0.152 119.341 119.600 -0.178 0.000 2.117 227 M HA -0.093 4.437 4.480 0.084 0.000 0.262 227 M C 2.298 178.595 176.300 -0.006 0.000 1.065 227 M CA 1.620 56.913 55.300 -0.012 0.000 1.114 227 M CB -1.190 31.273 32.600 -0.229 0.000 1.361 227 M HN 0.243 nan 8.290 nan 0.000 0.408 228 A N -0.206 122.581 122.820 -0.057 0.000 1.902 228 A HA -0.142 4.228 4.320 0.084 0.000 0.217 228 A C 2.320 179.896 177.584 -0.013 0.000 1.181 228 A CA 2.286 54.303 52.037 -0.032 0.000 0.623 228 A CB -1.139 17.835 19.000 -0.043 0.000 0.818 228 A HN 0.479 nan 8.150 nan 0.000 0.443 229 T N 0.433 114.973 114.554 -0.024 0.000 2.652 229 T HA -0.084 4.316 4.350 0.084 0.000 0.267 229 T C 2.218 176.942 174.700 0.040 0.000 1.039 229 T CA 1.811 63.907 62.100 -0.006 0.000 1.153 229 T CB -0.528 68.319 68.868 -0.034 0.000 0.863 229 T HN 0.614 nan 8.240 nan 0.000 0.428 230 A N 1.175 124.051 122.820 0.093 0.000 1.978 230 A HA 0.146 4.516 4.320 0.084 0.000 0.220 230 A C 2.524 180.157 177.584 0.082 0.000 1.170 230 A CA 1.807 53.930 52.037 0.144 0.000 0.636 230 A CB -0.851 18.314 19.000 0.276 0.000 0.810 230 A HN 0.526 nan 8.150 nan 0.000 0.448 231 A N -0.185 122.666 122.820 0.053 0.000 2.021 231 A HA 0.083 4.453 4.320 0.084 0.000 0.216 231 A C 2.305 179.902 177.584 0.021 0.000 1.163 231 A CA 1.728 53.782 52.037 0.028 0.000 0.676 231 A CB -0.495 18.513 19.000 0.013 0.000 0.818 231 A HN 0.904 nan 8.150 nan 0.000 0.453 232 S N -0.917 114.794 115.700 0.019 0.000 2.503 232 S HA 0.240 4.760 4.470 0.084 0.000 0.215 232 S C 0.713 175.323 174.600 0.016 0.000 1.003 232 S CA 0.553 58.760 58.200 0.012 0.000 0.910 232 S CB -0.338 62.864 63.200 0.005 0.000 0.790 232 S HN 0.915 nan 8.310 nan 0.000 0.514 233 S N 0.633 116.348 115.700 0.025 0.000 2.671 233 S HA 0.566 5.086 4.470 0.084 0.000 0.277 233 S C 0.191 174.815 174.600 0.040 0.000 1.165 233 S CA -0.077 58.139 58.200 0.027 0.000 0.822 233 S CB 1.117 64.329 63.200 0.021 0.000 1.150 233 S HN 0.389 nan 8.310 nan 0.000 0.479 234 S N -0.024 115.699 115.700 0.039 0.000 2.605 234 S HA 0.075 4.595 4.470 0.084 0.000 0.217 234 S C 1.633 176.266 174.600 0.056 0.000 0.958 234 S CA 0.406 58.635 58.200 0.049 0.000 0.919 234 S CB -0.729 62.496 63.200 0.042 0.000 0.780 234 S HN 1.139 nan 8.310 nan 0.000 0.507 235 S N 2.051 117.780 115.700 0.048 0.000 2.440 235 S HA 0.017 4.537 4.470 0.084 0.000 0.238 235 S C 1.409 176.045 174.600 0.059 0.000 1.010 235 S CA 0.753 58.978 58.200 0.041 0.000 0.972 235 S CB -0.749 62.465 63.200 0.025 0.000 0.774 235 S HN 0.615 nan 8.310 nan 0.000 0.501 236 L N 0.508 121.790 121.223 0.099 0.000 2.607 236 L HA 0.363 4.753 4.340 0.084 0.000 0.228 236 L C 0.526 177.500 176.870 0.173 0.000 1.123 236 L CA -0.098 54.838 54.840 0.159 0.000 0.890 236 L CB -0.119 42.097 42.059 0.261 0.000 1.103 236 L HN 0.240 nan 8.230 nan 0.000 0.468 237 E N 1.131 121.405 120.200 0.124 0.000 2.366 237 E HA 0.256 4.656 4.350 0.084 0.000 0.266 237 E C -0.327 176.338 176.600 0.108 0.000 1.051 237 E CA 0.045 56.515 56.400 0.116 0.000 0.884 237 E CB 0.850 30.605 29.700 0.092 0.000 1.006 237 E HN -0.070 nan 8.360 nan 0.000 0.417 238 K N 1.019 121.488 120.400 0.115 0.000 2.469 238 K HA 0.361 4.731 4.320 0.084 0.000 0.254 238 K C -0.910 175.754 176.600 0.107 0.000 0.939 238 K CA -0.687 55.665 56.287 0.108 0.000 0.812 238 K CB 2.094 34.671 32.500 0.129 0.000 1.301 238 K HN 0.622 nan 8.250 nan 0.000 0.433 239 S N 0.666 116.423 115.700 0.096 0.000 2.593 239 S HA 0.579 5.100 4.470 0.084 0.000 0.297 239 S C -1.023 173.655 174.600 0.131 0.000 1.112 239 S CA -0.682 57.579 58.200 0.101 0.000 1.043 239 S CB 1.202 64.444 63.200 0.070 0.000 1.054 239 S HN 0.577 nan 8.310 nan 0.000 0.516 240 Y N 0.849 121.147 120.300 -0.003 0.000 2.326 240 Y HA 0.535 5.135 4.550 0.084 0.000 0.329 240 Y C -1.103 174.789 175.900 -0.014 0.000 0.973 240 Y CA -0.697 57.397 58.100 -0.010 0.000 1.162 240 Y CB 1.407 39.852 38.460 -0.024 0.000 1.147 240 Y HN 0.750 nan 8.280 nan 0.000 0.456 241 E N 5.113 125.127 120.200 -0.310 0.000 2.200 241 E HA 0.378 4.778 4.350 0.084 0.000 0.283 241 E C -1.213 175.270 176.600 -0.196 0.000 1.015 241 E CA -0.383 55.913 56.400 -0.172 0.000 0.819 241 E CB 0.994 30.605 29.700 -0.147 0.000 1.081 241 E HN 0.549 nan 8.360 nan 0.000 0.397 242 L N 5.062 126.291 121.223 0.009 0.000 2.439 242 L HA 0.273 4.663 4.340 0.084 0.000 0.261 242 L C -1.341 175.539 176.870 0.016 0.000 1.153 242 L CA -1.412 53.472 54.840 0.073 0.000 0.808 242 L CB 0.379 42.511 42.059 0.121 0.000 1.126 242 L HN 0.484 nan 8.230 nan 0.000 0.460 243 P HA -0.150 nan 4.420 nan 0.000 0.221 243 P C 0.408 177.715 177.300 0.012 0.000 1.145 243 P CA 1.108 64.215 63.100 0.012 0.000 0.795 243 P CB 0.063 31.779 31.700 0.026 0.000 0.775 244 D N -2.356 118.057 120.400 0.022 0.000 2.349 244 D HA 0.095 4.786 4.640 0.084 0.000 0.214 244 D C 1.369 177.678 176.300 0.014 0.000 1.063 244 D CA 0.593 54.604 54.000 0.017 0.000 0.847 244 D CB -0.226 40.586 40.800 0.021 0.000 0.933 244 D HN 0.229 nan 8.370 nan 0.000 0.513 245 G N 0.286 109.094 108.800 0.012 0.000 2.259 245 G HA2 -0.257 3.753 3.960 0.084 0.000 0.217 245 G HA3 -0.257 3.753 3.960 0.084 0.000 0.217 245 G C 0.244 175.156 174.900 0.020 0.000 1.001 245 G CA -0.143 44.964 45.100 0.011 0.000 0.627 245 G HN 0.431 nan 8.290 nan 0.000 0.501 246 Q N 0.068 119.886 119.800 0.030 0.000 2.454 246 Q HA 0.522 4.912 4.340 0.084 0.000 0.247 246 Q C -0.210 175.822 176.000 0.055 0.000 1.028 246 Q CA 0.308 56.138 55.803 0.045 0.000 0.910 246 Q CB 1.798 30.564 28.738 0.047 0.000 1.276 246 Q HN 0.271 nan 8.270 nan 0.000 0.489 247 V N 2.595 122.552 119.914 0.071 0.000 2.709 247 V HA 0.466 4.636 4.120 0.084 0.000 0.308 247 V C -0.551 175.582 176.094 0.065 0.000 1.062 247 V CA -0.644 61.700 62.300 0.074 0.000 0.901 247 V CB 1.857 33.722 31.823 0.069 0.000 1.003 247 V HN 0.596 nan 8.190 nan 0.000 0.425 248 I N 2.959 123.531 120.570 0.003 0.000 2.406 248 I HA 0.462 4.683 4.170 0.084 0.000 0.290 248 I C -0.046 176.066 176.117 -0.007 0.000 0.999 248 I CA -0.131 61.029 61.300 -0.234 0.000 1.124 248 I CB 2.167 39.908 38.000 -0.432 0.000 1.289 248 I HN 0.549 nan 8.210 nan 0.000 0.441 249 T N 7.142 121.765 114.554 0.115 0.000 2.824 249 T HA 0.590 4.990 4.350 0.084 0.000 0.280 249 T C -0.481 174.307 174.700 0.145 0.000 0.995 249 T CA -0.351 61.833 62.100 0.139 0.000 1.009 249 T CB 1.590 70.550 68.868 0.153 0.000 0.955 249 T HN 0.377 nan 8.240 nan 0.000 0.452 250 I N 1.774 122.408 120.570 0.107 0.000 2.582 250 I HA 0.673 4.893 4.170 0.084 0.000 0.292 250 I C 0.365 176.538 176.117 0.093 0.000 1.066 250 I CA -0.324 61.028 61.300 0.088 0.000 1.053 250 I CB 1.625 39.657 38.000 0.054 0.000 1.241 250 I HN 0.768 nan 8.210 nan 0.000 0.421 251 G N 4.052 112.892 108.800 0.067 0.000 2.542 251 G HA2 0.009 4.019 3.960 0.084 0.000 0.208 251 G HA3 0.009 4.019 3.960 0.084 0.000 0.208 251 G C 0.642 175.559 174.900 0.028 0.000 1.976 251 G CA 0.420 45.572 45.100 0.087 0.000 0.722 251 G HN 0.630 nan 8.290 nan 0.000 0.798 252 N N 1.317 119.957 118.700 -0.100 0.000 2.453 252 N HA -0.011 4.779 4.740 0.084 0.000 0.183 252 N C 1.425 176.508 175.510 -0.712 0.000 1.041 252 N CA 1.480 54.195 53.050 -0.559 0.000 0.900 252 N CB -0.284 37.956 38.487 -0.411 0.000 0.961 252 N HN 0.431 nan 8.380 nan 0.000 0.443 253 E N 0.679 120.698 120.200 -0.303 0.000 2.209 253 E HA -0.086 4.314 4.350 0.084 0.000 0.196 253 E C 1.840 178.327 176.600 -0.188 0.000 0.993 253 E CA 0.895 57.170 56.400 -0.208 0.000 0.819 253 E CB -0.140 29.496 29.700 -0.108 0.000 0.745 253 E HN 0.459 nan 8.360 nan 0.000 0.477 254 R N -0.266 120.139 120.500 -0.157 0.000 2.091 254 R HA -0.152 4.239 4.340 0.084 0.000 0.238 254 R C 1.852 178.045 176.300 -0.180 0.000 1.136 254 R CA 1.818 57.895 56.100 -0.037 0.000 0.959 254 R CB -0.356 30.066 30.300 0.203 0.000 0.856 254 R HN 0.408 nan 8.270 nan 0.000 0.437 255 F N -1.831 117.940 119.950 -0.300 0.000 2.720 255 F HA 0.380 4.957 4.527 0.083 0.000 0.301 255 F C 1.721 177.536 175.800 0.024 0.000 1.103 255 F CA -0.621 57.164 58.000 -0.359 0.000 1.291 255 F CB -0.073 38.546 39.000 -0.635 0.000 1.086 255 F HN -0.326 nan 8.300 nan 0.000 0.592 256 R N 0.277 120.669 120.500 -0.181 0.000 2.092 256 R HA -0.099 4.291 4.340 0.084 0.000 0.231 256 R C 2.364 178.854 176.300 0.317 0.000 1.119 256 R CA 1.408 57.646 56.100 0.231 0.000 0.970 256 R CB -1.017 29.379 30.300 0.160 0.000 0.864 256 R HN 0.573 nan 8.270 nan 0.000 0.440 257 C N 1.773 121.194 119.300 0.202 0.000 2.418 257 C HA -0.013 4.497 4.460 0.084 0.000 0.280 257 C C -0.522 174.437 174.990 -0.051 0.000 1.223 257 C CA 0.846 60.006 59.018 0.237 0.000 1.736 257 C CB -0.973 26.837 27.740 0.117 0.000 2.056 257 C HN 0.301 nan 8.230 nan 0.000 0.459 258 P HA -0.015 nan 4.420 nan 0.000 0.236 258 P C 1.075 178.232 177.300 -0.238 0.000 1.177 258 P CA 1.369 64.184 63.100 -0.475 0.000 0.773 258 P CB -0.313 30.791 31.700 -0.994 0.000 0.878 259 E N 0.660 120.757 120.200 -0.173 0.000 2.219 259 E HA -0.150 4.250 4.350 0.084 0.000 0.198 259 E C 1.603 177.853 176.600 -0.583 0.000 0.998 259 E CA 1.669 57.881 56.400 -0.312 0.000 0.818 259 E CB -1.230 28.170 29.700 -0.500 0.000 0.741 259 E HN 0.116 nan 8.360 nan 0.000 0.477 260 T N 0.738 114.955 114.554 -0.562 0.000 2.778 260 T HA -0.171 4.229 4.350 0.084 0.000 0.269 260 T C 1.715 176.161 174.700 -0.423 0.000 1.050 260 T CA 1.360 63.107 62.100 -0.590 0.000 1.137 260 T CB -0.251 68.339 68.868 -0.463 0.000 0.860 260 T HN 0.188 nan 8.240 nan 0.000 0.468 261 L N -0.533 120.478 121.223 -0.352 0.000 2.079 261 L HA -0.056 4.334 4.340 0.084 0.000 0.210 261 L C 2.101 178.668 176.870 -0.505 0.000 1.081 261 L CA 1.426 56.022 54.840 -0.408 0.000 0.752 261 L CB -0.536 41.238 42.059 -0.474 0.000 0.896 261 L HN 0.261 nan 8.230 nan 0.000 0.433 262 F N -1.020 118.758 119.950 -0.286 0.000 2.473 262 F HA 0.051 4.629 4.527 0.085 0.000 0.294 262 F C 1.156 176.796 175.800 -0.266 0.000 1.103 262 F CA 0.333 58.193 58.000 -0.233 0.000 1.442 262 F CB 0.167 38.940 39.000 -0.379 0.000 1.097 262 F HN 0.011 nan 8.300 nan 0.000 0.547 263 Q N 0.311 119.896 119.800 -0.359 0.000 3.064 263 Q HA 0.194 4.585 4.340 0.084 0.000 0.258 263 Q C -2.132 173.598 176.000 -0.450 0.000 0.972 263 Q CA -1.550 53.971 55.803 -0.470 0.000 0.761 263 Q CB 1.262 29.466 28.738 -0.890 0.000 1.281 263 Q HN 0.021 nan 8.270 nan 0.000 0.455 264 P HA -0.207 nan 4.420 nan 0.000 0.223 264 P C 1.369 178.622 177.300 -0.080 0.000 1.144 264 P CA 1.285 64.282 63.100 -0.171 0.000 0.783 264 P CB 0.232 31.855 31.700 -0.127 0.000 0.771 265 S N -1.747 113.937 115.700 -0.025 0.000 2.419 265 S HA -0.203 4.317 4.470 0.084 0.000 0.235 265 S C 1.704 176.402 174.600 0.164 0.000 1.019 265 S CA 0.917 59.158 58.200 0.068 0.000 0.982 265 S CB -1.660 61.597 63.200 0.095 0.000 0.789 265 S HN -0.039 nan 8.310 nan 0.000 0.490 266 F N 2.655 122.500 119.950 -0.175 0.000 2.192 266 F HA 0.000 4.579 4.527 0.086 0.000 0.301 266 F C 1.929 177.613 175.800 -0.193 0.000 1.079 266 F CA 0.560 58.414 58.000 -0.244 0.000 1.303 266 F CB -0.627 38.051 39.000 -0.536 0.000 1.024 266 F HN 0.442 nan 8.300 nan 0.000 0.494 267 I N -3.671 116.906 120.570 0.012 0.000 3.927 267 I HA 0.545 4.765 4.170 0.084 0.000 0.332 267 I C 1.200 177.330 176.117 0.021 0.000 1.485 267 I CA 0.491 61.804 61.300 0.022 0.000 1.131 267 I CB -0.042 37.951 38.000 -0.012 0.000 1.092 267 I HN 0.123 nan 8.210 nan 0.000 0.410 268 G N 1.850 110.665 108.800 0.025 0.000 2.137 268 G HA2 -0.240 3.770 3.960 0.084 0.000 0.237 268 G HA3 -0.240 3.770 3.960 0.084 0.000 0.237 268 G C -0.059 174.841 174.900 0.000 0.000 1.002 268 G CA 0.119 45.229 45.100 0.017 0.000 0.702 268 G HN 0.447 nan 8.290 nan 0.000 0.515 269 M N -0.030 119.563 119.600 -0.012 0.000 2.300 269 M HA 0.364 4.894 4.480 0.084 0.000 0.348 269 M C 1.152 177.438 176.300 -0.024 0.000 1.151 269 M CA -0.468 54.817 55.300 -0.026 0.000 1.046 269 M CB 1.235 33.806 32.600 -0.048 0.000 1.647 269 M HN 0.119 nan 8.290 nan 0.000 0.451 270 E N 0.716 120.902 120.200 -0.022 0.000 2.502 270 E HA 0.034 4.434 4.350 0.084 0.000 0.194 270 E C -0.106 176.476 176.600 -0.029 0.000 1.062 270 E CA 0.053 56.441 56.400 -0.019 0.000 0.867 270 E CB 0.320 30.012 29.700 -0.013 0.000 0.888 270 E HN 0.618 nan 8.360 nan 0.000 0.510 271 S N 1.154 116.827 115.700 -0.044 0.000 2.584 271 S HA 0.288 4.808 4.470 0.084 0.000 0.270 271 S C 0.279 174.841 174.600 -0.064 0.000 1.346 271 S CA -0.547 57.619 58.200 -0.056 0.000 1.018 271 S CB 1.189 64.346 63.200 -0.072 0.000 0.899 271 S HN 0.266 nan 8.310 nan 0.000 0.542 272 A N 1.528 124.305 122.820 -0.071 0.000 2.483 272 A HA 0.512 4.882 4.320 0.084 0.000 0.238 272 A C 0.952 178.467 177.584 -0.114 0.000 1.070 272 A CA 0.036 52.016 52.037 -0.095 0.000 0.770 272 A CB -0.499 18.437 19.000 -0.106 0.000 1.008 272 A HN 0.922 nan 8.150 nan 0.000 0.497 273 G N 0.053 108.790 108.800 -0.105 0.000 2.616 273 G HA2 0.395 4.405 3.960 0.084 0.000 0.268 273 G HA3 0.395 4.405 3.960 0.084 0.000 0.268 273 G C 1.037 175.861 174.900 -0.126 0.000 1.213 273 G CA -0.071 44.986 45.100 -0.071 0.000 0.926 273 G HN 1.203 nan 8.290 nan 0.000 0.523 274 I N -1.674 118.779 120.570 -0.195 0.000 2.454 274 I HA -0.168 4.052 4.170 0.084 0.000 0.254 274 I C 2.264 178.343 176.117 -0.064 0.000 1.156 274 I CA 1.689 62.862 61.300 -0.212 0.000 1.433 274 I CB -0.563 37.219 38.000 -0.364 0.000 1.082 274 I HN 0.615 nan 8.210 nan 0.000 0.432 275 H N 1.303 120.317 119.070 -0.093 0.000 2.357 275 H HA -0.098 4.508 4.556 0.084 0.000 0.301 275 H C 1.806 177.188 175.328 0.090 0.000 1.082 275 H CA 1.825 57.924 56.048 0.085 0.000 1.342 275 H CB -0.799 29.099 29.762 0.228 0.000 1.389 275 H HN 0.586 nan 8.280 nan 0.000 0.511 276 E N 1.107 120.934 120.200 -0.623 0.000 2.112 276 E HA -0.113 4.287 4.350 0.084 0.000 0.190 276 E C 2.206 178.753 176.600 -0.090 0.000 0.979 276 E CA 1.566 57.751 56.400 -0.358 0.000 0.814 276 E CB 0.152 29.566 29.700 -0.477 0.000 0.762 276 E HN 0.644 nan 8.360 nan 0.000 0.460 277 T N -1.877 112.606 114.554 -0.119 0.000 2.788 277 T HA -0.135 4.265 4.350 0.084 0.000 0.268 277 T C 1.966 176.642 174.700 -0.041 0.000 1.044 277 T CA 1.728 63.785 62.100 -0.072 0.000 1.139 277 T CB -0.727 68.087 68.868 -0.090 0.000 0.867 277 T HN -0.001 nan 8.240 nan 0.000 0.454 278 T N 0.798 115.342 114.554 -0.017 0.000 2.708 278 T HA -0.055 4.345 4.350 0.084 0.000 0.266 278 T C 1.472 176.171 174.700 -0.001 0.000 1.037 278 T CA 1.508 63.607 62.100 -0.003 0.000 1.146 278 T CB -0.678 68.214 68.868 0.040 0.000 0.865 278 T HN 0.544 nan 8.240 nan 0.000 0.435 279 Y N 2.931 123.196 120.300 -0.058 0.000 2.097 279 Y HA -0.219 4.385 4.550 0.090 0.000 0.282 279 Y C 2.223 178.085 175.900 -0.064 0.000 1.152 279 Y CA 1.466 59.541 58.100 -0.041 0.000 1.136 279 Y CB -0.612 37.859 38.460 0.018 0.000 0.975 279 Y HN 0.106 nan 8.280 nan 0.000 0.498 280 N N -0.332 118.314 118.700 -0.090 0.000 2.149 280 N HA -0.204 4.587 4.740 0.084 0.000 0.188 280 N C 2.181 177.579 175.510 -0.187 0.000 1.019 280 N CA 1.452 54.402 53.050 -0.167 0.000 0.857 280 N CB -0.785 37.672 38.487 -0.050 0.000 0.997 280 N HN 0.414 nan 8.380 nan 0.000 0.426 281 S N 0.571 116.184 115.700 -0.146 0.000 2.356 281 S HA 0.028 4.549 4.470 0.084 0.000 0.223 281 S C 2.005 176.496 174.600 -0.182 0.000 1.032 281 S CA 0.597 58.715 58.200 -0.137 0.000 1.005 281 S CB -0.229 62.908 63.200 -0.104 0.000 0.867 281 S HN 0.223 nan 8.310 nan 0.000 0.449 282 I N 1.433 121.852 120.570 -0.252 0.000 2.208 282 I HA -0.188 4.032 4.170 0.084 0.000 0.245 282 I C 2.186 178.138 176.117 -0.277 0.000 1.097 282 I CA 1.119 62.228 61.300 -0.318 0.000 1.363 282 I CB -0.290 37.362 38.000 -0.581 0.000 1.051 282 I HN 0.353 nan 8.210 nan 0.000 0.413 283 M N -0.082 119.312 119.600 -0.343 0.000 2.557 283 M HA -0.077 4.453 4.480 0.084 0.000 0.259 283 M C 1.769 177.976 176.300 -0.154 0.000 1.086 283 M CA 1.198 56.330 55.300 -0.281 0.000 1.096 283 M CB -0.873 31.457 32.600 -0.450 0.000 1.424 283 M HN 0.105 nan 8.290 nan 0.000 0.488 284 K N -0.427 119.898 120.400 -0.124 0.000 2.400 284 K HA 0.090 4.461 4.320 0.084 0.000 0.194 284 K C 0.405 177.019 176.600 0.023 0.000 1.033 284 K CA 0.141 56.405 56.287 -0.039 0.000 1.021 284 K CB 0.041 32.526 32.500 -0.025 0.000 0.808 284 K HN 0.316 nan 8.250 nan 0.000 0.505 285 C N 1.857 121.142 119.300 -0.025 0.000 2.422 285 C HA 0.207 4.718 4.460 0.084 0.000 0.364 285 C C 0.445 175.426 174.990 -0.015 0.000 1.251 285 C CA -1.046 57.980 59.018 0.014 0.000 2.441 285 C CB 0.496 28.210 27.740 -0.042 0.000 2.393 285 C HN 0.371 nan 8.230 nan 0.000 0.606 286 D N 0.866 121.251 120.400 -0.024 0.000 2.533 286 D HA 0.036 4.726 4.640 0.084 0.000 0.236 286 D C 1.196 177.462 176.300 -0.056 0.000 1.137 286 D CA 0.374 54.338 54.000 -0.060 0.000 0.867 286 D CB 0.415 41.155 40.800 -0.100 0.000 1.170 286 D HN 0.365 nan 8.370 nan 0.000 0.474 287 I N 1.581 122.129 120.570 -0.037 0.000 2.185 287 I HA -0.307 3.913 4.170 0.084 0.000 0.246 287 I C 1.503 177.615 176.117 -0.008 0.000 1.088 287 I CA 1.308 62.601 61.300 -0.012 0.000 1.347 287 I CB -0.073 37.925 38.000 -0.004 0.000 1.041 287 I HN 0.315 nan 8.210 nan 0.000 0.415 288 D N 0.600 120.982 120.400 -0.030 0.000 2.378 288 D HA -0.059 4.631 4.640 0.084 0.000 0.222 288 D C 1.759 178.040 176.300 -0.031 0.000 0.980 288 D CA 1.028 55.014 54.000 -0.023 0.000 0.907 288 D CB 0.012 40.792 40.800 -0.033 0.000 0.899 288 D HN 0.610 nan 8.370 nan 0.000 0.527 289 I N -3.333 117.194 120.570 -0.070 0.000 4.082 289 I HA 0.217 4.437 4.170 0.084 0.000 0.337 289 I C 1.770 177.907 176.117 0.033 0.000 1.352 289 I CA -0.348 60.921 61.300 -0.052 0.000 1.097 289 I CB 0.369 38.194 38.000 -0.291 0.000 1.048 289 I HN -0.316 nan 8.210 nan 0.000 0.393 290 R N 1.921 122.440 120.500 0.033 0.000 2.096 290 R HA -0.130 4.261 4.340 0.084 0.000 0.235 290 R C 2.182 178.599 176.300 0.196 0.000 1.127 290 R CA 1.677 57.814 56.100 0.061 0.000 0.968 290 R CB -0.329 30.027 30.300 0.093 0.000 0.861 290 R HN 0.410 nan 8.270 nan 0.000 0.440 291 K N 0.896 121.416 120.400 0.201 0.000 2.063 291 K HA -0.190 4.180 4.320 0.084 0.000 0.208 291 K C 1.254 177.972 176.600 0.196 0.000 1.048 291 K CA 1.938 58.355 56.287 0.216 0.000 0.928 291 K CB 0.026 32.605 32.500 0.131 0.000 0.713 291 K HN 0.068 nan 8.250 nan 0.000 0.442 292 D N 0.747 121.243 120.400 0.160 0.000 2.144 292 D HA -0.138 4.552 4.640 0.084 0.000 0.200 292 D C 1.982 178.361 176.300 0.131 0.000 0.978 292 D CA 0.956 55.047 54.000 0.151 0.000 0.833 292 D CB -0.051 40.868 40.800 0.197 0.000 0.961 292 D HN 0.273 nan 8.370 nan 0.000 0.470 293 L N -0.504 120.779 121.223 0.100 0.000 2.072 293 L HA -0.157 4.233 4.340 0.084 0.000 0.205 293 L C 2.381 179.270 176.870 0.031 0.000 1.079 293 L CA 0.808 55.662 54.840 0.024 0.000 0.752 293 L CB -0.481 41.531 42.059 -0.079 0.000 0.906 293 L HN 0.002 nan 8.230 nan 0.000 0.436 294 Y N 0.328 120.664 120.300 0.061 0.000 2.274 294 Y HA -0.170 4.440 4.550 0.101 0.000 0.290 294 Y C 2.509 178.445 175.900 0.061 0.000 1.145 294 Y CA 1.104 59.243 58.100 0.065 0.000 1.203 294 Y CB -0.405 38.095 38.460 0.067 0.000 0.984 294 Y HN 0.114 nan 8.280 nan 0.000 0.533 295 A N -0.907 122.043 122.820 0.217 0.000 2.251 295 A HA 0.067 4.438 4.320 0.084 0.000 0.209 295 A C 0.684 178.330 177.584 0.103 0.000 1.187 295 A CA 0.417 52.538 52.037 0.140 0.000 0.823 295 A CB -0.248 18.819 19.000 0.112 0.000 0.846 295 A HN 0.359 nan 8.150 nan 0.000 0.486 296 N N 1.264 120.021 118.700 0.096 0.000 2.646 296 N HA 0.071 4.862 4.740 0.084 0.000 0.296 296 N C -1.449 174.094 175.510 0.056 0.000 1.886 296 N CA -0.204 52.887 53.050 0.068 0.000 0.855 296 N CB 0.403 38.925 38.487 0.059 0.000 1.336 296 N HN 0.307 nan 8.380 nan 0.000 0.496 297 N N 1.105 119.844 118.700 0.065 0.000 2.406 297 N HA 0.164 4.955 4.740 0.084 0.000 0.251 297 N C -0.347 175.193 175.510 0.049 0.000 1.069 297 N CA 0.102 53.183 53.050 0.052 0.000 0.947 297 N CB 2.165 40.696 38.487 0.074 0.000 1.111 297 N HN -0.058 nan 8.380 nan 0.000 0.497 298 V N 3.859 123.794 119.914 0.035 0.000 2.435 298 V HA 0.360 4.530 4.120 0.084 0.000 0.290 298 V C 0.441 176.551 176.094 0.028 0.000 1.030 298 V CA -0.577 61.742 62.300 0.033 0.000 0.881 298 V CB 1.686 33.524 31.823 0.026 0.000 0.983 298 V HN 0.555 nan 8.190 nan 0.000 0.445 299 M N 3.635 123.255 119.600 0.033 0.000 2.264 299 M HA 0.502 5.033 4.480 0.084 0.000 0.352 299 M C -0.072 176.240 176.300 0.019 0.000 1.173 299 M CA 0.229 55.547 55.300 0.029 0.000 1.075 299 M CB 1.708 34.333 32.600 0.042 0.000 1.621 299 M HN 0.683 nan 8.290 nan 0.000 0.457 300 S N 1.867 117.574 115.700 0.012 0.000 2.540 300 S HA 0.904 5.424 4.470 0.084 0.000 0.275 300 S C -0.648 173.953 174.600 0.002 0.000 1.123 300 S CA 0.192 58.397 58.200 0.008 0.000 0.907 300 S CB 1.779 64.984 63.200 0.008 0.000 1.081 300 S HN 1.168 nan 8.310 nan 0.000 0.476 301 G N 1.797 110.592 108.800 -0.007 0.000 2.629 301 G HA2 0.164 4.174 3.960 0.084 0.000 0.686 301 G HA3 0.164 4.174 3.960 0.084 0.000 0.686 301 G C 0.702 175.570 174.900 -0.053 0.000 1.232 301 G CA -0.055 45.036 45.100 -0.015 0.000 0.803 301 G HN 1.489 nan 8.290 nan 0.000 0.638 302 G N -0.826 107.934 108.800 -0.067 0.000 2.442 302 G HA2 0.027 4.037 3.960 0.084 0.000 0.219 302 G HA3 0.027 4.037 3.960 0.084 0.000 0.219 302 G C 1.682 176.506 174.900 -0.127 0.000 1.141 302 G CA 2.283 47.312 45.100 -0.118 0.000 0.763 302 G HN 1.334 nan 8.290 nan 0.000 0.554 303 T N 0.670 115.193 114.554 -0.051 0.000 3.160 303 T HA 0.007 4.407 4.350 0.084 0.000 0.257 303 T C 2.392 177.152 174.700 0.101 0.000 1.147 303 T CA 1.440 63.556 62.100 0.027 0.000 1.064 303 T CB -0.158 68.756 68.868 0.076 0.000 0.949 303 T HN 0.542 nan 8.240 nan 0.000 0.526 304 T N -0.748 113.821 114.554 0.026 0.000 3.144 304 T HA 0.193 4.593 4.350 0.084 0.000 0.249 304 T C 1.703 176.419 174.700 0.026 0.000 1.089 304 T CA -0.128 62.013 62.100 0.069 0.000 0.989 304 T CB -0.273 68.617 68.868 0.037 0.000 0.992 304 T HN 0.073 nan 8.240 nan 0.000 0.540 305 M N 0.741 120.264 119.600 -0.128 0.000 2.557 305 M HA 0.186 4.717 4.480 0.084 0.000 0.259 305 M C -0.324 175.892 176.300 -0.139 0.000 1.086 305 M CA 0.116 55.311 55.300 -0.175 0.000 1.096 305 M CB -1.048 31.393 32.600 -0.264 0.000 1.424 305 M HN 0.332 nan 8.290 nan 0.000 0.488 306 Y N 1.615 121.948 120.300 0.054 0.000 2.729 306 Y HA 0.047 4.646 4.550 0.082 0.000 0.331 306 Y C -1.701 174.268 175.900 0.114 0.000 1.208 306 Y CA -1.861 56.297 58.100 0.098 0.000 1.521 306 Y CB -0.895 37.636 38.460 0.118 0.000 1.233 306 Y HN 0.106 nan 8.280 nan 0.000 0.539 307 P HA 0.056 nan 4.420 nan 0.000 0.266 307 P C 0.884 178.329 177.300 0.241 0.000 1.195 307 P CA 1.525 64.740 63.100 0.192 0.000 0.768 307 P CB 0.680 32.471 31.700 0.153 0.000 0.838 308 G N 2.283 111.181 108.800 0.164 0.000 2.241 308 G HA2 -0.338 3.672 3.960 0.084 0.000 0.244 308 G HA3 -0.338 3.672 3.960 0.084 0.000 0.244 308 G C 0.984 175.973 174.900 0.148 0.000 0.998 308 G CA 0.232 45.423 45.100 0.153 0.000 0.621 308 G HN 0.554 nan 8.290 nan 0.000 0.519 309 I N 1.231 121.919 120.570 0.197 0.000 2.226 309 I HA 0.048 4.268 4.170 0.084 0.000 0.245 309 I C 2.957 179.190 176.117 0.194 0.000 1.100 309 I CA 2.225 63.668 61.300 0.238 0.000 1.374 309 I CB -0.238 37.924 38.000 0.271 0.000 1.057 309 I HN 0.390 nan 8.210 nan 0.000 0.413 310 A N 0.244 123.146 122.820 0.137 0.000 1.877 310 A HA -0.244 4.127 4.320 0.084 0.000 0.216 310 A C 1.957 179.595 177.584 0.090 0.000 1.186 310 A CA 2.057 54.160 52.037 0.110 0.000 0.620 310 A CB -0.706 18.344 19.000 0.083 0.000 0.822 310 A HN 0.436 nan 8.150 nan 0.000 0.443 311 D N -0.829 119.611 120.400 0.067 0.000 2.117 311 D HA -0.136 4.554 4.640 0.084 0.000 0.197 311 D C 2.115 178.424 176.300 0.014 0.000 0.987 311 D CA 1.456 55.478 54.000 0.037 0.000 0.829 311 D CB -0.253 40.560 40.800 0.021 0.000 0.961 311 D HN 0.360 nan 8.370 nan 0.000 0.460 312 R N 0.483 120.982 120.500 -0.002 0.000 2.081 312 R HA -0.088 4.302 4.340 0.084 0.000 0.235 312 R C 2.065 178.347 176.300 -0.030 0.000 1.131 312 R CA 1.111 57.143 56.100 -0.113 0.000 0.960 312 R CB -0.674 29.449 30.300 -0.295 0.000 0.856 312 R HN 0.051 nan 8.270 nan 0.000 0.436 313 M N 0.419 120.105 119.600 0.142 0.000 2.117 313 M HA -0.130 4.400 4.480 0.084 0.000 0.262 313 M C 2.096 178.483 176.300 0.146 0.000 1.065 313 M CA 1.963 57.400 55.300 0.227 0.000 1.114 313 M CB -0.504 32.238 32.600 0.235 0.000 1.361 313 M HN 0.283 nan 8.290 nan 0.000 0.408 314 Q N 0.344 120.204 119.800 0.100 0.000 2.061 314 Q HA -0.244 4.146 4.340 0.084 0.000 0.204 314 Q C 2.102 178.136 176.000 0.055 0.000 0.984 314 Q CA 2.529 58.380 55.803 0.080 0.000 0.846 314 Q CB -0.420 28.352 28.738 0.057 0.000 0.902 314 Q HN 0.616 nan 8.270 nan 0.000 0.421 315 K N -0.537 119.875 120.400 0.021 0.000 2.026 315 K HA -0.183 4.187 4.320 0.084 0.000 0.208 315 K C 1.841 178.442 176.600 0.000 0.000 1.048 315 K CA 1.522 57.804 56.287 -0.008 0.000 0.929 315 K CB -0.037 32.434 32.500 -0.049 0.000 0.713 315 K HN 0.216 nan 8.250 nan 0.000 0.439 316 E N 0.867 121.072 120.200 0.010 0.000 2.047 316 E HA -0.164 4.236 4.350 0.084 0.000 0.191 316 E C 2.127 178.800 176.600 0.122 0.000 0.987 316 E CA 0.825 57.257 56.400 0.052 0.000 0.799 316 E CB -0.143 29.591 29.700 0.058 0.000 0.752 316 E HN 0.345 nan 8.360 nan 0.000 0.449 317 I N 1.428 122.094 120.570 0.160 0.000 2.226 317 I HA -0.193 4.027 4.170 0.084 0.000 0.245 317 I C 2.297 178.481 176.117 0.113 0.000 1.100 317 I CA 1.227 62.642 61.300 0.191 0.000 1.374 317 I CB -1.751 36.408 38.000 0.265 0.000 1.057 317 I HN 0.055 nan 8.210 nan 0.000 0.413 318 T N 1.567 116.160 114.554 0.065 0.000 2.699 318 T HA -0.182 4.218 4.350 0.084 0.000 0.268 318 T C 1.988 176.679 174.700 -0.015 0.000 1.036 318 T CA 1.745 63.850 62.100 0.009 0.000 1.147 318 T CB -0.328 68.542 68.868 0.003 0.000 0.862 318 T HN 0.486 nan 8.240 nan 0.000 0.446 319 A N 0.489 123.302 122.820 -0.011 0.000 2.015 319 A HA 0.106 4.476 4.320 0.084 0.000 0.219 319 A C 2.191 179.730 177.584 -0.074 0.000 1.163 319 A CA 1.029 53.047 52.037 -0.033 0.000 0.646 319 A CB -0.517 18.470 19.000 -0.022 0.000 0.806 319 A HN 0.505 nan 8.150 nan 0.000 0.448 320 L N -1.361 119.793 121.223 -0.116 0.000 2.298 320 L HA 0.222 4.613 4.340 0.084 0.000 0.209 320 L C 1.605 178.368 176.870 -0.178 0.000 1.084 320 L CA 0.231 54.880 54.840 -0.317 0.000 0.816 320 L CB -0.344 41.289 42.059 -0.710 0.000 0.967 320 L HN 0.352 nan 8.230 nan 0.000 0.460 321 A N 0.248 123.058 122.820 -0.017 0.000 2.296 321 A HA 0.456 4.826 4.320 0.084 0.000 0.264 321 A C -2.189 175.364 177.584 -0.051 0.000 1.097 321 A CA -1.075 50.970 52.037 0.012 0.000 0.811 321 A CB -0.552 18.267 19.000 -0.302 0.000 1.072 321 A HN -0.053 nan 8.150 nan 0.000 0.495 322 P HA 0.117 nan 4.420 nan 0.000 0.267 322 P C 0.652 177.903 177.300 -0.082 0.000 1.200 322 P CA 0.132 63.200 63.100 -0.055 0.000 0.772 322 P CB 0.581 32.251 31.700 -0.050 0.000 0.855 323 S N 0.683 116.355 115.700 -0.048 0.000 2.419 323 S HA -0.115 4.405 4.470 0.084 0.000 0.235 323 S C 1.420 175.991 174.600 -0.048 0.000 1.019 323 S CA 1.840 60.014 58.200 -0.043 0.000 0.982 323 S CB -0.788 62.397 63.200 -0.026 0.000 0.789 323 S HN 0.731 nan 8.310 nan 0.000 0.490 324 T N -1.400 113.124 114.554 -0.050 0.000 3.163 324 T HA 0.386 4.787 4.350 0.084 0.000 0.252 324 T C 0.210 174.874 174.700 -0.060 0.000 1.056 324 T CA -0.265 61.810 62.100 -0.042 0.000 0.947 324 T CB -0.232 68.621 68.868 -0.025 0.000 1.016 324 T HN 0.080 nan 8.240 nan 0.000 0.554 325 M N 3.085 122.619 119.600 -0.111 0.000 2.188 325 M HA 0.299 4.829 4.480 0.084 0.000 0.354 325 M C 0.094 176.328 176.300 -0.109 0.000 1.342 325 M CA -0.761 54.439 55.300 -0.166 0.000 1.117 325 M CB 0.610 32.966 32.600 -0.408 0.000 1.670 325 M HN 0.034 nan 8.290 nan 0.000 0.466 326 K N 5.813 126.185 120.400 -0.046 0.000 2.349 326 K HA 0.348 4.718 4.320 0.084 0.000 0.288 326 K C -1.462 175.158 176.600 0.033 0.000 1.058 326 K CA -0.002 56.285 56.287 0.000 0.000 0.953 326 K CB 0.180 32.696 32.500 0.026 0.000 0.997 326 K HN 0.778 nan 8.250 nan 0.000 0.477 327 I N 4.227 124.823 120.570 0.043 0.000 2.465 327 I HA 0.314 4.535 4.170 0.084 0.000 0.291 327 I C -0.599 175.575 176.117 0.095 0.000 1.014 327 I CA -0.696 60.667 61.300 0.105 0.000 1.093 327 I CB 2.016 40.076 38.000 0.100 0.000 1.267 327 I HN 0.517 nan 8.210 nan 0.000 0.431 328 K N 6.707 127.174 120.400 0.113 0.000 2.482 328 K HA 0.594 4.964 4.320 0.084 0.000 0.251 328 K C -1.678 174.977 176.600 0.092 0.000 0.936 328 K CA -0.609 55.730 56.287 0.086 0.000 0.791 328 K CB 1.701 34.244 32.500 0.072 0.000 1.213 328 K HN 0.407 nan 8.250 nan 0.000 0.428 329 I N 5.417 126.036 120.570 0.082 0.000 2.378 329 I HA 0.344 4.564 4.170 0.084 0.000 0.291 329 I C -0.364 175.792 176.117 0.065 0.000 0.992 329 I CA -0.906 60.442 61.300 0.081 0.000 1.154 329 I CB 1.047 39.102 38.000 0.091 0.000 1.315 329 I HN 0.552 nan 8.210 nan 0.000 0.448 330 I N 5.394 125.999 120.570 0.058 0.000 2.339 330 I HA 0.544 4.764 4.170 0.084 0.000 0.290 330 I C 0.348 176.493 176.117 0.046 0.000 0.994 330 I CA -0.096 61.233 61.300 0.048 0.000 1.191 330 I CB 1.777 39.803 38.000 0.044 0.000 1.343 330 I HN 0.685 nan 8.210 nan 0.000 0.458 331 A N 7.620 130.465 122.820 0.043 0.000 2.763 331 A HA 0.734 5.105 4.320 0.084 0.000 0.325 331 A C -2.568 175.033 177.584 0.029 0.000 1.209 331 A CA -1.366 50.695 52.037 0.039 0.000 0.764 331 A CB -0.255 18.774 19.000 0.049 0.000 1.120 331 A HN 0.421 nan 8.150 nan 0.000 0.463 332 P HA 0.136 nan 4.420 nan 0.000 0.266 332 P C -1.716 175.591 177.300 0.012 0.000 1.195 332 P CA -0.916 62.198 63.100 0.024 0.000 0.768 332 P CB 0.668 32.386 31.700 0.030 0.000 0.838 333 P HA -0.144 nan 4.420 nan 0.000 0.220 333 P C 0.416 177.701 177.300 -0.025 0.000 1.148 333 P CA 1.562 64.660 63.100 -0.003 0.000 0.803 333 P CB 0.279 31.982 31.700 0.006 0.000 0.782 334 E N -0.114 120.080 120.200 -0.010 0.000 2.411 334 E HA 0.058 4.459 4.350 0.084 0.000 0.204 334 E C 1.602 178.169 176.600 -0.056 0.000 1.059 334 E CA -0.159 56.219 56.400 -0.036 0.000 1.112 334 E CB -0.325 29.407 29.700 0.053 0.000 1.168 334 E HN 0.473 nan 8.360 nan 0.000 0.445 335 R N 0.886 121.351 120.500 -0.059 0.000 2.237 335 R HA -0.087 4.303 4.340 0.084 0.000 0.219 335 R C 1.595 177.849 176.300 -0.078 0.000 1.080 335 R CA 0.965 57.044 56.100 -0.035 0.000 0.995 335 R CB -0.512 29.777 30.300 -0.018 0.000 0.875 335 R HN 0.043 nan 8.270 nan 0.000 0.462 336 K N -0.132 120.140 120.400 -0.213 0.000 2.280 336 K HA -0.134 4.237 4.320 0.084 0.000 0.202 336 K C 0.157 176.620 176.600 -0.227 0.000 1.047 336 K CA 1.133 57.239 56.287 -0.302 0.000 0.942 336 K CB -0.054 32.144 32.500 -0.503 0.000 0.739 336 K HN 0.281 nan 8.250 nan 0.000 0.457 337 Y N 0.809 121.124 120.300 0.025 0.000 2.660 337 Y HA 0.346 4.945 4.550 0.081 0.000 0.254 337 Y C 1.503 177.483 175.900 0.132 0.000 1.176 337 Y CA -1.254 56.891 58.100 0.074 0.000 1.195 337 Y CB 0.528 39.018 38.460 0.051 0.000 1.190 337 Y HN 0.004 nan 8.280 nan 0.000 0.535 338 S N -0.297 115.515 115.700 0.186 0.000 2.382 338 S HA -0.144 4.376 4.470 0.084 0.000 0.228 338 S C 2.210 176.882 174.600 0.121 0.000 1.027 338 S CA 1.442 59.725 58.200 0.138 0.000 0.991 338 S CB -0.263 62.979 63.200 0.069 0.000 0.823 338 S HN 0.292 nan 8.310 nan 0.000 0.469 339 V N 0.055 120.038 119.914 0.116 0.000 2.255 339 V HA -0.215 3.955 4.120 0.084 0.000 0.247 339 V C 1.834 177.968 176.094 0.067 0.000 1.051 339 V CA 1.927 64.264 62.300 0.061 0.000 1.018 339 V CB -0.692 31.165 31.823 0.058 0.000 0.641 339 V HN 0.697 nan 8.190 nan 0.000 0.445 340 W N 0.499 121.807 121.300 0.015 0.000 2.335 340 W HA -0.203 4.509 4.660 0.086 0.000 0.311 340 W C 2.276 178.790 176.519 -0.008 0.000 1.213 340 W CA 2.035 59.372 57.345 -0.014 0.000 1.274 340 W CB -0.238 29.196 29.460 -0.042 0.000 1.148 340 W HN 0.183 nan 8.180 nan 0.000 0.498 341 I N 0.450 121.201 120.570 0.302 0.000 2.208 341 I HA -0.247 3.973 4.170 0.084 0.000 0.245 341 I C 2.637 178.709 176.117 -0.075 0.000 1.097 341 I CA 1.602 63.001 61.300 0.166 0.000 1.363 341 I CB -1.302 36.852 38.000 0.257 0.000 1.051 341 I HN 0.194 nan 8.210 nan 0.000 0.413 342 G N 0.469 109.238 108.800 -0.051 0.000 2.418 342 G HA2 -0.179 3.831 3.960 0.084 0.000 0.217 342 G HA3 -0.179 3.831 3.960 0.084 0.000 0.217 342 G C 1.732 176.522 174.900 -0.183 0.000 1.158 342 G CA 0.807 45.871 45.100 -0.061 0.000 0.771 342 G HN 0.496 nan 8.290 nan 0.000 0.545 343 G N 0.458 109.077 108.800 -0.303 0.000 2.446 343 G HA2 -0.238 3.772 3.960 0.084 0.000 0.217 343 G HA3 -0.238 3.772 3.960 0.084 0.000 0.217 343 G C 2.098 176.679 174.900 -0.532 0.000 1.168 343 G CA 1.652 46.494 45.100 -0.431 0.000 0.771 343 G HN 0.503 nan 8.290 nan 0.000 0.551 344 S N 0.208 115.475 115.700 -0.722 0.000 2.359 344 S HA -0.097 4.423 4.470 0.084 0.000 0.224 344 S C 2.433 176.856 174.600 -0.295 0.000 1.035 344 S CA 1.288 59.129 58.200 -0.598 0.000 1.018 344 S CB -0.303 62.459 63.200 -0.730 0.000 0.876 344 S HN 0.376 nan 8.310 nan 0.000 0.448 345 I N 0.844 121.273 120.570 -0.236 0.000 2.127 345 I HA -0.173 4.047 4.170 0.084 0.000 0.241 345 I C 2.382 178.353 176.117 -0.243 0.000 1.075 345 I CA 1.106 62.303 61.300 -0.172 0.000 1.334 345 I CB -0.412 37.516 38.000 -0.120 0.000 1.040 345 I HN 0.327 nan 8.210 nan 0.000 0.405 346 L N 1.145 122.161 121.223 -0.344 0.000 1.994 346 L HA -0.158 4.232 4.340 0.084 0.000 0.208 346 L C 2.489 178.899 176.870 -0.767 0.000 1.071 346 L CA 2.267 56.755 54.840 -0.587 0.000 0.745 346 L CB -0.783 40.852 42.059 -0.707 0.000 0.892 346 L HN 0.204 nan 8.230 nan 0.000 0.431 347 A N -1.463 120.994 122.820 -0.606 0.000 2.067 347 A HA -0.110 4.260 4.320 0.084 0.000 0.219 347 A C 2.255 179.878 177.584 0.066 0.000 1.158 347 A CA 1.423 53.281 52.037 -0.298 0.000 0.661 347 A CB -0.789 18.197 19.000 -0.022 0.000 0.801 347 A HN 0.632 nan 8.150 nan 0.000 0.452 348 S N -1.296 114.385 115.700 -0.031 0.000 2.575 348 S HA 0.295 4.815 4.470 0.084 0.000 0.215 348 S C 0.304 174.923 174.600 0.032 0.000 0.966 348 S CA -0.308 57.919 58.200 0.046 0.000 0.911 348 S CB -0.465 62.749 63.200 0.023 0.000 0.780 348 S HN 0.319 nan 8.310 nan 0.000 0.514 349 L N 3.345 124.559 121.223 -0.014 0.000 2.331 349 L HA 0.423 4.813 4.340 0.084 0.000 0.278 349 L C 1.430 178.339 176.870 0.066 0.000 1.106 349 L CA 0.171 55.004 54.840 -0.010 0.000 0.824 349 L CB 0.798 42.804 42.059 -0.088 0.000 1.142 349 L HN 0.293 nan 8.230 nan 0.000 0.443 350 S N 1.547 117.276 115.700 0.048 0.000 2.374 350 S HA -0.247 4.273 4.470 0.084 0.000 0.227 350 S C 1.552 176.190 174.600 0.063 0.000 1.037 350 S CA 1.704 59.941 58.200 0.061 0.000 1.024 350 S CB -1.270 61.951 63.200 0.035 0.000 0.861 350 S HN 0.894 nan 8.310 nan 0.000 0.456 351 T N -2.200 112.378 114.554 0.040 0.000 3.051 351 T HA 0.063 4.463 4.350 0.084 0.000 0.269 351 T C 1.229 175.953 174.700 0.039 0.000 1.127 351 T CA 0.681 62.797 62.100 0.026 0.000 1.107 351 T CB -0.689 68.179 68.868 -0.000 0.000 0.898 351 T HN 0.408 nan 8.240 nan 0.000 0.517 352 F N 1.607 121.482 119.950 -0.126 0.000 2.743 352 F HA 0.266 4.842 4.527 0.081 0.000 0.297 352 F C 2.110 177.793 175.800 -0.194 0.000 1.131 352 F CA -0.046 57.810 58.000 -0.239 0.000 1.426 352 F CB -0.108 38.676 39.000 -0.360 0.000 1.116 352 F HN -0.012 nan 8.300 nan 0.000 0.583 353 Q N 0.021 119.821 119.800 0.001 0.000 2.364 353 Q HA -0.102 4.288 4.340 0.084 0.000 0.207 353 Q C 1.422 177.479 176.000 0.096 0.000 0.970 353 Q CA 0.846 56.735 55.803 0.144 0.000 0.888 353 Q CB -0.368 28.491 28.738 0.200 0.000 0.951 353 Q HN 0.472 nan 8.270 nan 0.000 0.469 354 Q N -1.064 118.707 119.800 -0.048 0.000 2.360 354 Q HA 0.169 4.559 4.340 0.084 0.000 0.202 354 Q C 1.423 177.354 176.000 -0.116 0.000 0.915 354 Q CA 0.170 55.957 55.803 -0.027 0.000 0.943 354 Q CB 0.291 29.024 28.738 -0.008 0.000 1.064 354 Q HN 0.316 nan 8.270 nan 0.000 0.511 355 M N -1.359 117.991 119.600 -0.417 0.000 2.447 355 M HA 0.022 4.552 4.480 0.084 0.000 0.264 355 M C 0.145 176.233 176.300 -0.353 0.000 1.095 355 M CA 0.122 55.098 55.300 -0.539 0.000 1.125 355 M CB -0.577 31.316 32.600 -1.179 0.000 1.389 355 M HN 0.136 nan 8.290 nan 0.000 0.459 356 W N 1.570 122.653 121.300 -0.361 0.000 2.231 356 W HA 0.093 4.808 4.660 0.093 0.000 0.341 356 W C 0.297 176.872 176.519 0.093 0.000 1.298 356 W CA -0.408 56.912 57.345 -0.041 0.000 1.266 356 W CB -0.086 29.360 29.460 -0.023 0.000 1.172 356 W HN 0.000 nan 8.180 nan 0.000 0.568 357 I N 3.533 124.386 120.570 0.471 0.000 2.452 357 I HA 0.067 4.287 4.170 0.084 0.000 0.287 357 I C 0.988 177.359 176.117 0.423 0.000 1.079 357 I CA -0.223 61.294 61.300 0.362 0.000 1.387 357 I CB 0.109 38.338 38.000 0.382 0.000 1.404 357 I HN 0.365 nan 8.210 nan 0.000 0.522 358 T N 1.970 116.670 114.554 0.244 0.000 2.918 358 T HA 0.232 4.632 4.350 0.084 0.000 0.283 358 T C 0.952 175.693 174.700 0.068 0.000 1.001 358 T CA -0.864 61.353 62.100 0.195 0.000 1.041 358 T CB 1.873 70.802 68.868 0.101 0.000 1.028 358 T HN 0.653 nan 8.240 nan 0.000 0.511 359 K N 0.122 120.599 120.400 0.129 0.000 2.103 359 K HA -0.242 4.128 4.320 0.084 0.000 0.207 359 K C 2.280 178.824 176.600 -0.094 0.000 1.048 359 K CA 1.743 58.009 56.287 -0.035 0.000 0.930 359 K CB -0.204 32.375 32.500 0.132 0.000 0.716 359 K HN 0.721 nan 8.250 nan 0.000 0.444 360 Q N 1.185 120.967 119.800 -0.030 0.000 2.050 360 Q HA -0.185 4.205 4.340 0.084 0.000 0.202 360 Q C 1.541 177.504 176.000 -0.062 0.000 0.980 360 Q CA 2.147 57.929 55.803 -0.034 0.000 0.840 360 Q CB 0.013 28.744 28.738 -0.011 0.000 0.898 360 Q HN 0.388 nan 8.270 nan 0.000 0.424 361 E N -1.087 119.080 120.200 -0.055 0.000 2.085 361 E HA -0.235 4.166 4.350 0.084 0.000 0.194 361 E C 1.764 178.284 176.600 -0.133 0.000 0.994 361 E CA 1.254 57.615 56.400 -0.065 0.000 0.801 361 E CB -0.326 29.366 29.700 -0.014 0.000 0.743 361 E HN 0.473 nan 8.360 nan 0.000 0.453 362 Y N 2.127 122.200 120.300 -0.378 0.000 2.181 362 Y HA -0.231 4.369 4.550 0.082 0.000 0.288 362 Y C 1.726 177.444 175.900 -0.303 0.000 1.146 362 Y CA 1.731 59.536 58.100 -0.492 0.000 1.164 362 Y CB -0.014 37.750 38.460 -1.159 0.000 0.982 362 Y HN -0.048 nan 8.280 nan 0.000 0.515 363 D N 0.197 120.471 120.400 -0.209 0.000 2.123 363 D HA -0.178 4.512 4.640 0.084 0.000 0.196 363 D C 1.878 178.052 176.300 -0.211 0.000 0.992 363 D CA 1.880 55.773 54.000 -0.179 0.000 0.833 363 D CB -0.213 40.547 40.800 -0.067 0.000 0.954 363 D HN 0.588 nan 8.370 nan 0.000 0.455 364 E N -0.292 119.806 120.200 -0.170 0.000 2.216 364 E HA 0.076 4.476 4.350 0.084 0.000 0.192 364 E C 1.571 178.079 176.600 -0.154 0.000 0.988 364 E CA 0.696 57.017 56.400 -0.131 0.000 0.834 364 E CB 0.277 29.926 29.700 -0.085 0.000 0.772 364 E HN 0.179 nan 8.360 nan 0.000 0.479 365 A N 0.441 123.133 122.820 -0.213 0.000 2.211 365 A HA 0.481 4.851 4.320 0.084 0.000 0.208 365 A C 1.030 178.453 177.584 -0.268 0.000 1.250 365 A CA 0.568 52.490 52.037 -0.191 0.000 0.935 365 A CB 0.391 19.313 19.000 -0.130 0.000 0.982 365 A HN 0.246 nan 8.150 nan 0.000 0.490 366 G N -0.493 108.007 108.800 -0.500 0.000 2.782 366 G HA2 -0.134 3.876 3.960 0.084 0.000 0.228 366 G HA3 -0.134 3.876 3.960 0.084 0.000 0.228 366 G C -1.644 172.993 174.900 -0.438 0.000 1.372 366 G CA -0.224 44.508 45.100 -0.614 0.000 0.862 366 G HN 0.054 nan 8.290 nan 0.000 0.547 367 P HA -0.070 nan 4.420 nan 0.000 0.219 367 P C 2.154 179.423 177.300 -0.052 0.000 1.146 367 P CA 2.401 65.555 63.100 0.089 0.000 0.808 367 P CB -0.115 31.650 31.700 0.108 0.000 0.779 368 S N -1.047 114.604 115.700 -0.082 0.000 2.507 368 S HA -0.142 4.378 4.470 0.084 0.000 0.235 368 S C 1.844 176.359 174.600 -0.141 0.000 0.988 368 S CA 0.455 58.602 58.200 -0.089 0.000 0.944 368 S CB -1.535 61.697 63.200 0.054 0.000 0.762 368 S HN -0.006 nan 8.310 nan 0.000 0.526 369 I N 1.577 122.081 120.570 -0.109 0.000 2.315 369 I HA -0.129 4.091 4.170 0.084 0.000 0.251 369 I C 2.305 178.348 176.117 -0.123 0.000 1.125 369 I CA 0.847 62.101 61.300 -0.077 0.000 1.392 369 I CB -0.457 37.516 38.000 -0.045 0.000 1.065 369 I HN 0.288 nan 8.210 nan 0.000 0.424 370 V N 0.800 120.578 119.914 -0.226 0.000 2.469 370 V HA -0.323 3.848 4.120 0.084 0.000 0.251 370 V C 2.436 178.315 176.094 -0.359 0.000 1.064 370 V CA 2.268 64.392 62.300 -0.294 0.000 1.066 370 V CB -0.873 30.774 31.823 -0.293 0.000 0.667 370 V HN 0.549 nan 8.190 nan 0.000 0.461 371 H N 0.322 119.319 119.070 -0.122 0.000 2.462 371 H HA 0.029 4.634 4.556 0.081 0.000 0.292 371 H C 2.401 177.627 175.328 -0.170 0.000 1.049 371 H CA 1.359 57.317 56.048 -0.151 0.000 1.334 371 H CB -0.133 29.602 29.762 -0.044 0.000 1.404 371 H HN 0.482 nan 8.280 nan 0.000 0.544 372 R N 0.279 120.780 120.500 0.002 0.000 2.210 372 R HA 0.053 4.443 4.340 0.084 0.000 0.203 372 R C 1.649 177.997 176.300 0.080 0.000 1.010 372 R CA 0.409 56.569 56.100 0.099 0.000 1.008 372 R CB 0.477 30.835 30.300 0.095 0.000 0.923 372 R HN 0.118 nan 8.270 nan 0.000 0.469 373 K N -0.301 120.026 120.400 -0.122 0.000 2.350 373 K HA 0.181 4.551 4.320 0.084 0.000 0.196 373 K C 0.276 176.730 176.600 -0.243 0.000 1.084 373 K CA 0.289 56.551 56.287 -0.042 0.000 0.967 373 K CB 0.848 33.348 32.500 0.001 0.000 0.950 373 K HN 0.007 nan 8.250 nan 0.000 0.512 374 C N 2.375 121.267 119.300 -0.679 0.000 2.251 374 C HA 0.581 5.091 4.460 0.084 0.000 0.323 374 C C -0.230 174.243 174.990 -0.861 0.000 1.241 374 C CA -0.822 57.708 59.018 -0.813 0.000 1.601 374 C CB -1.429 25.799 27.740 -0.853 0.000 2.251 374 C HN 0.115 nan 8.230 nan 0.000 0.488 375 F N 0.000 120.000 119.950 0.083 0.000 2.286 375 F HA 0.000 4.571 4.527 0.074 0.000 0.279 375 F CA 0.000 58.084 58.000 0.140 0.000 1.383 375 F CB 0.000 39.136 39.000 0.227 0.000 1.145 375 F HN 0.000 nan 8.300 nan 0.000 0.574