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 2gae_1_A DATA FIRST_RESID 24 DATA SEQUENCE KPTDRGQQYK DGKFTQPFSL VNQPDAVGAP INAGDFAEQI NHIRNSSPRL DATA SEQUENCE YGNQSNVYNA VQEWLRAGGD TRNMRQFGID AWQMEGADNY GNVQFTGYYT DATA SEQUENCE PVIQARHTRQ GEFQYPIYRM PPKRGRLPSR AEIYAGALSD KYILAYSNSL DATA SEQUENCE MDNFIMDVQG SGYIDFGDGS PLNFFSYAGK NGHAYRSIGK VLIDRGEVKK DATA SEQUENCE EDMSMQAIRH WGETHSEAEV RELLEQNPSF VFFKPQSFAP VKGASAVPLV DATA SEQUENCE GRASVASDRS IIPPGTTLLA EVPLLDNNGK FNGQYELRLM VALDVGGAIK DATA SEQUENCE GQHFDIYQGI GPEAGHRAGW YNHYGRVWVL KTA 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 24 K HA 0.000 nan 4.320 nan 0.000 0.191 24 K C 0.000 176.484 176.600 -0.193 0.000 0.988 24 K CA 0.000 56.059 56.287 -0.381 0.000 0.838 24 K CB 0.000 32.068 32.500 -0.721 0.000 1.064 25 P HA 0.121 nan 4.420 nan 0.000 0.275 25 P C 0.439 177.834 177.300 0.158 0.000 1.228 25 P CA 0.004 63.134 63.100 0.050 0.000 0.786 25 P CB 1.175 32.891 31.700 0.026 0.000 0.927 26 T N -3.889 110.756 114.554 0.151 0.000 3.058 26 T HA 0.055 4.404 4.350 -0.002 0.000 0.278 26 T C 1.064 175.882 174.700 0.197 0.000 0.974 26 T CA 0.012 62.228 62.100 0.193 0.000 0.893 26 T CB -0.339 68.663 68.868 0.224 0.000 1.138 26 T HN 0.163 nan 8.240 nan 0.000 0.529 27 D N 2.210 122.715 120.400 0.175 0.000 2.228 27 D HA -0.029 4.610 4.640 -0.002 0.000 0.203 27 D C 1.835 178.312 176.300 0.295 0.000 0.988 27 D CA 0.963 55.091 54.000 0.214 0.000 0.864 27 D CB 0.078 40.959 40.800 0.135 0.000 0.928 27 D HN 0.431 nan 8.370 nan 0.000 0.469 28 R N -2.224 118.394 120.500 0.197 0.000 2.596 28 R HA 0.367 4.706 4.340 -0.002 0.000 0.369 28 R C 0.828 177.075 176.300 -0.087 0.000 1.042 28 R CA 0.463 56.695 56.100 0.220 0.000 1.120 28 R CB 1.277 31.743 30.300 0.277 0.000 1.353 28 R HN 0.129 nan 8.270 nan 0.000 0.564 29 G N 0.622 109.034 108.800 -0.646 0.000 2.192 29 G HA2 -0.239 3.720 3.960 -0.002 0.000 0.193 29 G HA3 -0.239 3.720 3.960 -0.002 0.000 0.193 29 G C -0.123 174.637 174.900 -0.234 0.000 0.999 29 G CA -0.663 43.788 45.100 -1.082 0.000 0.659 29 G HN 0.249 nan 8.290 nan 0.000 0.503 30 Q N 0.859 120.581 119.800 -0.129 0.000 2.361 30 Q HA 0.596 4.935 4.340 -0.002 0.000 0.276 30 Q C 0.488 176.313 176.000 -0.291 0.000 1.022 30 Q CA 0.847 56.499 55.803 -0.252 0.000 0.898 30 Q CB 0.555 29.118 28.738 -0.293 0.000 1.246 30 Q HN 0.567 nan 8.270 nan 0.000 0.410 31 Q N 1.179 120.648 119.800 -0.552 0.000 2.456 31 Q HA 0.369 4.708 4.340 -0.002 0.000 0.283 31 Q C -1.091 174.495 176.000 -0.690 0.000 1.084 31 Q CA -0.621 54.940 55.803 -0.404 0.000 0.801 31 Q CB 1.589 30.241 28.738 -0.142 0.000 1.434 31 Q HN 0.733 nan 8.270 nan 0.000 0.419 32 Y N -0.363 119.960 120.300 0.039 0.000 2.712 32 Y HA 0.265 4.813 4.550 -0.002 0.000 0.250 32 Y C 0.645 176.618 175.900 0.122 0.000 1.101 32 Y CA -0.236 57.905 58.100 0.069 0.000 1.118 32 Y CB 0.780 39.192 38.460 -0.081 0.000 1.203 32 Y HN 0.375 nan 8.280 nan 0.000 0.587 33 K N -0.102 120.412 120.400 0.190 0.000 2.393 33 K HA 0.072 4.391 4.320 -0.002 0.000 0.193 33 K C -0.052 176.643 176.600 0.158 0.000 1.026 33 K CA 0.627 57.009 56.287 0.159 0.000 1.064 33 K CB 0.362 32.936 32.500 0.122 0.000 0.833 33 K HN 0.276 nan 8.250 nan 0.000 0.521 34 D N 0.796 121.313 120.400 0.196 0.000 2.462 34 D HA 0.116 4.755 4.640 -0.002 0.000 0.221 34 D C 0.862 177.198 176.300 0.061 0.000 1.173 34 D CA 0.247 54.346 54.000 0.164 0.000 0.831 34 D CB 0.854 41.813 40.800 0.265 0.000 1.001 34 D HN 0.252 nan 8.370 nan 0.000 0.499 35 G N 1.496 110.363 108.800 0.112 0.000 2.562 35 G HA2 -0.250 3.709 3.960 -0.002 0.000 0.250 35 G HA3 -0.250 3.709 3.960 -0.002 0.000 0.250 35 G C -0.267 174.614 174.900 -0.032 0.000 1.269 35 G CA -0.535 44.581 45.100 0.027 0.000 0.919 35 G HN 0.107 nan 8.290 nan 0.000 0.574 36 K N -0.267 120.013 120.400 -0.200 0.000 2.323 36 K HA 0.602 4.921 4.320 -0.002 0.000 0.259 36 K C -0.949 175.492 176.600 -0.266 0.000 0.947 36 K CA -0.475 55.650 56.287 -0.269 0.000 0.819 36 K CB 1.232 33.583 32.500 -0.247 0.000 1.109 36 K HN 0.276 nan 8.250 nan 0.000 0.429 37 F N 0.668 120.489 119.950 -0.215 0.000 2.385 37 F HA 0.161 4.687 4.527 -0.002 0.000 0.336 37 F C 1.867 177.597 175.800 -0.116 0.000 1.100 37 F CA -0.271 57.651 58.000 -0.131 0.000 1.116 37 F CB 1.516 40.439 39.000 -0.129 0.000 1.166 37 F HN 0.578 nan 8.300 nan 0.000 0.511 38 T N -1.614 112.985 114.554 0.076 0.000 3.018 38 T HA 0.170 4.519 4.350 -0.002 0.000 0.246 38 T C 0.229 174.959 174.700 0.050 0.000 1.026 38 T CA -0.055 62.065 62.100 0.034 0.000 1.081 38 T CB -0.085 68.787 68.868 0.006 0.000 0.970 38 T HN 0.575 nan 8.240 nan 0.000 0.475 39 Q N 1.033 120.889 119.800 0.094 0.000 2.351 39 Q HA 0.515 4.854 4.340 -0.002 0.000 0.273 39 Q C -2.467 173.562 176.000 0.048 0.000 1.077 39 Q CA -2.608 53.244 55.803 0.082 0.000 0.843 39 Q CB 1.603 30.418 28.738 0.128 0.000 1.367 39 Q HN -0.090 nan 8.270 nan 0.000 0.449 40 P HA -0.065 nan 4.420 nan 0.000 0.220 40 P C -0.822 176.132 177.300 -0.577 0.000 1.148 40 P CA 1.177 64.056 63.100 -0.369 0.000 0.803 40 P CB 0.219 31.641 31.700 -0.463 0.000 0.782 41 F N -0.784 119.249 119.950 0.139 0.000 2.551 41 F HA 0.462 4.988 4.527 -0.002 0.000 0.316 41 F C 0.121 176.169 175.800 0.413 0.000 1.089 41 F CA -0.752 57.403 58.000 0.260 0.000 0.915 41 F CB 1.717 40.843 39.000 0.209 0.000 1.186 41 F HN -0.361 nan 8.300 nan 0.000 0.456 42 S N 2.880 118.967 115.700 0.644 0.000 2.614 42 S HA 0.514 4.984 4.470 -0.002 0.000 0.288 42 S C -1.097 173.624 174.600 0.202 0.000 1.137 42 S CA -0.856 57.604 58.200 0.434 0.000 0.992 42 S CB 1.535 64.881 63.200 0.245 0.000 1.026 42 S HN 0.715 nan 8.310 nan 0.000 0.486 43 L N 3.750 124.843 121.223 -0.216 0.000 2.499 43 L HA 0.340 4.679 4.340 -0.002 0.000 0.273 43 L C -0.111 176.615 176.870 -0.240 0.000 1.195 43 L CA -0.053 54.402 54.840 -0.641 0.000 0.882 43 L CB 0.712 42.230 42.059 -0.902 0.000 1.133 43 L HN 0.786 nan 8.230 nan 0.000 0.483 44 V N 1.548 121.361 119.914 -0.168 0.000 2.919 44 V HA 0.409 4.528 4.120 -0.002 0.000 0.316 44 V C 0.468 176.488 176.094 -0.125 0.000 1.077 44 V CA -0.793 61.466 62.300 -0.068 0.000 0.977 44 V CB 1.766 33.639 31.823 0.084 0.000 1.039 44 V HN 0.805 nan 8.190 nan 0.000 0.441 45 N N 0.522 119.164 118.700 -0.098 0.000 2.207 45 N HA 0.076 4.815 4.740 -0.002 0.000 0.182 45 N C 0.047 175.484 175.510 -0.122 0.000 1.020 45 N CA 0.800 53.784 53.050 -0.110 0.000 0.858 45 N CB -0.018 38.419 38.487 -0.084 0.000 0.991 45 N HN 0.783 nan 8.380 nan 0.000 0.427 46 Q N -0.501 119.232 119.800 -0.111 0.000 2.331 46 Q HA 0.416 4.755 4.340 -0.002 0.000 0.272 46 Q C -2.770 173.111 176.000 -0.199 0.000 1.062 46 Q CA -1.877 53.831 55.803 -0.157 0.000 0.806 46 Q CB 2.651 31.316 28.738 -0.121 0.000 1.312 46 Q HN -0.054 nan 8.270 nan 0.000 0.431 47 P HA -0.090 nan 4.420 nan 0.000 0.264 47 P C -0.610 176.455 177.300 -0.390 0.000 1.183 47 P CA 0.056 62.670 63.100 -0.809 0.000 0.763 47 P CB 0.468 31.298 31.700 -1.451 0.000 0.807 48 D N 2.675 123.049 120.400 -0.043 0.000 2.600 48 D HA 0.307 4.946 4.640 -0.002 0.000 0.226 48 D C -0.806 175.520 176.300 0.042 0.000 1.119 48 D CA 0.093 54.141 54.000 0.080 0.000 1.051 48 D CB -0.929 40.010 40.800 0.231 0.000 1.106 48 D HN 0.316 nan 8.370 nan 0.000 0.491 49 A N 2.197 124.948 122.820 -0.116 0.000 2.491 49 A HA 0.478 4.798 4.320 -0.002 0.000 0.293 49 A C -1.131 176.414 177.584 -0.064 0.000 1.047 49 A CA -0.759 51.227 52.037 -0.085 0.000 0.735 49 A CB 1.362 20.228 19.000 -0.222 0.000 1.281 49 A HN 0.084 nan 8.150 nan 0.000 0.398 50 V N 2.163 122.074 119.914 -0.005 0.000 2.407 50 V HA 0.830 4.949 4.120 -0.002 0.000 0.278 50 V C 0.950 177.053 176.094 0.014 0.000 1.037 50 V CA 0.865 63.169 62.300 0.006 0.000 0.900 50 V CB 0.254 32.090 31.823 0.022 0.000 0.983 50 V HN 2.391 nan 8.190 nan 0.000 0.459 51 G N 3.731 112.539 108.800 0.014 0.000 2.409 51 G HA2 0.425 4.384 3.960 -0.002 0.000 0.421 51 G HA3 0.425 4.384 3.960 -0.002 0.000 0.421 51 G C -0.552 174.358 174.900 0.018 0.000 1.259 51 G CA -0.093 45.015 45.100 0.014 0.000 1.011 51 G HN 1.480 nan 8.290 nan 0.000 0.497 52 A N 0.343 123.154 122.820 -0.016 0.000 2.356 52 A HA 0.949 5.268 4.320 -0.002 0.000 0.323 52 A C -2.366 175.170 177.584 -0.081 0.000 1.119 52 A CA -1.152 50.843 52.037 -0.070 0.000 0.790 52 A CB 1.188 20.105 19.000 -0.139 0.000 1.273 52 A HN 0.755 nan 8.150 nan 0.000 0.452 53 P HA 0.095 nan 4.420 nan 0.000 0.266 53 P C 0.605 177.842 177.300 -0.105 0.000 1.195 53 P CA 0.162 63.203 63.100 -0.098 0.000 0.768 53 P CB 0.244 31.854 31.700 -0.150 0.000 0.838 54 I N -0.588 119.948 120.570 -0.057 0.000 3.793 54 I HA 0.109 4.278 4.170 -0.002 0.000 0.315 54 I C 0.657 176.746 176.117 -0.046 0.000 1.275 54 I CA 0.323 61.593 61.300 -0.050 0.000 1.214 54 I CB -0.599 37.385 38.000 -0.027 0.000 1.018 54 I HN 0.123 nan 8.210 nan 0.000 0.439 55 N N 1.631 120.305 118.700 -0.044 0.000 2.416 55 N HA 0.293 5.032 4.740 -0.002 0.000 0.267 55 N C 1.084 176.597 175.510 0.005 0.000 1.294 55 N CA 0.245 53.288 53.050 -0.012 0.000 0.891 55 N CB 0.400 38.898 38.487 0.017 0.000 1.238 55 N HN 0.251 nan 8.380 nan 0.000 0.508 56 A N 0.994 123.784 122.820 -0.050 0.000 1.896 56 A HA -0.130 4.189 4.320 -0.002 0.000 0.220 56 A C 2.197 179.806 177.584 0.042 0.000 1.206 56 A CA 2.309 54.321 52.037 -0.042 0.000 0.647 56 A CB -1.567 17.364 19.000 -0.114 0.000 0.828 56 A HN 0.453 nan 8.150 nan 0.000 0.455 57 G N -0.401 108.403 108.800 0.007 0.000 2.491 57 G HA2 -0.335 3.624 3.960 -0.002 0.000 0.218 57 G HA3 -0.335 3.624 3.960 -0.002 0.000 0.218 57 G C 1.182 176.095 174.900 0.022 0.000 1.180 57 G CA 1.380 46.484 45.100 0.006 0.000 0.774 57 G HN 0.501 nan 8.290 nan 0.000 0.562 58 D N -0.074 120.350 120.400 0.039 0.000 2.123 58 D HA -0.114 4.525 4.640 -0.002 0.000 0.196 58 D C 2.004 178.348 176.300 0.073 0.000 0.992 58 D CA 0.679 54.707 54.000 0.047 0.000 0.833 58 D CB -0.437 40.395 40.800 0.054 0.000 0.954 58 D HN 0.300 nan 8.370 nan 0.000 0.455 59 F N 1.750 121.680 119.950 -0.034 0.000 2.069 59 F HA -0.195 4.330 4.527 -0.002 0.000 0.298 59 F C 2.293 178.056 175.800 -0.062 0.000 1.113 59 F CA 1.743 59.722 58.000 -0.035 0.000 1.214 59 F CB -0.457 38.529 39.000 -0.023 0.000 0.978 59 F HN -0.048 nan 8.300 nan 0.000 0.474 60 A N -0.129 122.724 122.820 0.055 0.000 1.903 60 A HA -0.324 3.995 4.320 -0.002 0.000 0.219 60 A C 2.264 179.737 177.584 -0.185 0.000 1.191 60 A CA 2.164 54.157 52.037 -0.073 0.000 0.638 60 A CB -1.217 17.777 19.000 -0.010 0.000 0.823 60 A HN 0.610 nan 8.150 nan 0.000 0.451 61 E N -1.144 118.968 120.200 -0.148 0.000 2.077 61 E HA -0.288 4.061 4.350 -0.002 0.000 0.193 61 E C 2.238 178.681 176.600 -0.261 0.000 0.989 61 E CA 1.509 57.782 56.400 -0.211 0.000 0.800 61 E CB -0.115 29.509 29.700 -0.126 0.000 0.746 61 E HN 0.647 nan 8.360 nan 0.000 0.452 62 Q N 0.581 120.272 119.800 -0.182 0.000 2.050 62 Q HA -0.166 4.173 4.340 -0.002 0.000 0.202 62 Q C 2.052 177.879 176.000 -0.288 0.000 0.980 62 Q CA 1.596 57.307 55.803 -0.154 0.000 0.840 62 Q CB -0.232 28.401 28.738 -0.174 0.000 0.898 62 Q HN 0.307 nan 8.270 nan 0.000 0.424 63 I N 1.071 121.333 120.570 -0.514 0.000 2.194 63 I HA -0.265 3.904 4.170 -0.002 0.000 0.246 63 I C 2.073 177.994 176.117 -0.326 0.000 1.093 63 I CA 1.655 62.632 61.300 -0.539 0.000 1.355 63 I CB -1.674 35.965 38.000 -0.602 0.000 1.046 63 I HN 0.378 nan 8.210 nan 0.000 0.413 64 N N 0.220 118.733 118.700 -0.312 0.000 2.149 64 N HA -0.216 4.523 4.740 -0.002 0.000 0.188 64 N C 1.942 177.298 175.510 -0.256 0.000 1.019 64 N CA 1.347 54.214 53.050 -0.305 0.000 0.857 64 N CB -0.123 38.176 38.487 -0.313 0.000 0.997 64 N HN 0.347 nan 8.380 nan 0.000 0.426 65 H N 0.013 118.981 119.070 -0.171 0.000 2.389 65 H HA 0.024 4.579 4.556 -0.002 0.000 0.299 65 H C 2.023 177.276 175.328 -0.124 0.000 1.081 65 H CA 1.167 57.136 56.048 -0.132 0.000 1.345 65 H CB -0.193 29.502 29.762 -0.112 0.000 1.393 65 H HN 0.327 nan 8.280 nan 0.000 0.520 66 I N 0.243 120.804 120.570 -0.015 0.000 2.202 66 I HA -0.247 3.922 4.170 -0.002 0.000 0.242 66 I C 2.810 178.913 176.117 -0.023 0.000 1.091 66 I CA 0.974 62.280 61.300 0.009 0.000 1.368 66 I CB -0.373 37.651 38.000 0.040 0.000 1.058 66 I HN 0.105 nan 8.210 nan 0.000 0.410 67 R N 1.494 121.852 120.500 -0.237 0.000 2.119 67 R HA -0.227 4.112 4.340 -0.002 0.000 0.246 67 R C 1.882 178.036 176.300 -0.243 0.000 1.146 67 R CA 2.545 58.312 56.100 -0.556 0.000 0.962 67 R CB -0.278 29.510 30.300 -0.853 0.000 0.863 67 R HN 0.518 nan 8.270 nan 0.000 0.442 68 N N -1.090 117.524 118.700 -0.143 0.000 2.278 68 N HA -0.020 4.720 4.740 -0.002 0.000 0.181 68 N C 1.496 176.992 175.510 -0.024 0.000 1.023 68 N CA 1.084 54.092 53.050 -0.070 0.000 0.862 68 N CB 0.159 38.621 38.487 -0.043 0.000 1.003 68 N HN 0.027 nan 8.380 nan 0.000 0.431 69 S N -0.772 114.925 115.700 -0.004 0.000 2.501 69 S HA 0.095 4.564 4.470 -0.002 0.000 0.220 69 S C 0.702 175.308 174.600 0.011 0.000 0.997 69 S CA 0.202 58.402 58.200 -0.001 0.000 0.919 69 S CB 0.350 63.541 63.200 -0.015 0.000 0.778 69 S HN 0.093 nan 8.310 nan 0.000 0.523 70 S N 1.341 117.060 115.700 0.031 0.000 2.486 70 S HA 0.282 4.751 4.470 -0.002 0.000 0.144 70 S C -2.183 172.479 174.600 0.105 0.000 1.542 70 S CA -1.330 56.906 58.200 0.060 0.000 1.262 70 S CB 0.548 63.788 63.200 0.067 0.000 1.462 70 S HN 0.034 nan 8.310 nan 0.000 0.381 71 P HA -0.228 nan 4.420 nan 0.000 0.216 71 P C 1.533 178.923 177.300 0.151 0.000 1.154 71 P CA 1.026 64.197 63.100 0.119 0.000 0.865 71 P CB 0.088 31.828 31.700 0.067 0.000 0.789 72 R N -0.180 120.380 120.500 0.100 0.000 2.070 72 R HA -0.089 4.250 4.340 -0.002 0.000 0.233 72 R C 2.584 178.937 176.300 0.089 0.000 1.137 72 R CA 1.222 57.370 56.100 0.079 0.000 0.945 72 R CB -0.976 29.355 30.300 0.050 0.000 0.845 72 R HN 0.141 nan 8.270 nan 0.000 0.430 73 L N 0.119 121.406 121.223 0.108 0.000 2.046 73 L HA -0.232 4.107 4.340 -0.002 0.000 0.208 73 L C 2.388 179.355 176.870 0.162 0.000 1.077 73 L CA 1.651 56.560 54.840 0.116 0.000 0.747 73 L CB -0.499 41.639 42.059 0.132 0.000 0.896 73 L HN 0.331 nan 8.230 nan 0.000 0.432 74 Y N 0.395 120.768 120.300 0.121 0.000 2.181 74 Y HA -0.190 4.359 4.550 -0.002 0.000 0.288 74 Y C 2.251 178.222 175.900 0.119 0.000 1.146 74 Y CA 1.706 59.918 58.100 0.186 0.000 1.164 74 Y CB -0.673 37.864 38.460 0.128 0.000 0.982 74 Y HN 0.133 nan 8.280 nan 0.000 0.515 75 G N -0.403 108.425 108.800 0.045 0.000 2.450 75 G HA2 -0.314 3.645 3.960 -0.002 0.000 0.220 75 G HA3 -0.314 3.645 3.960 -0.002 0.000 0.220 75 G C 1.297 176.119 174.900 -0.131 0.000 1.130 75 G CA 1.154 46.225 45.100 -0.048 0.000 0.760 75 G HN 0.528 nan 8.290 nan 0.000 0.557 76 N N -0.489 118.147 118.700 -0.107 0.000 2.424 76 N HA 0.049 4.788 4.740 -0.002 0.000 0.178 76 N C 1.856 177.243 175.510 -0.206 0.000 1.060 76 N CA 0.399 53.378 53.050 -0.118 0.000 0.901 76 N CB 0.262 38.711 38.487 -0.064 0.000 0.979 76 N HN 0.143 nan 8.380 nan 0.000 0.451 77 Q N -0.535 119.066 119.800 -0.331 0.000 2.280 77 Q HA 0.166 4.505 4.340 -0.002 0.000 0.228 77 Q C 1.635 177.142 176.000 -0.823 0.000 0.857 77 Q CA 0.210 55.654 55.803 -0.598 0.000 0.939 77 Q CB 0.409 28.675 28.738 -0.788 0.000 1.114 77 Q HN 0.364 nan 8.270 nan 0.000 0.514 78 S N 1.451 116.759 115.700 -0.653 0.000 2.387 78 S HA -0.212 4.257 4.470 -0.002 0.000 0.230 78 S C 1.645 176.103 174.600 -0.238 0.000 1.035 78 S CA 1.448 59.334 58.200 -0.522 0.000 1.014 78 S CB -0.260 62.546 63.200 -0.655 0.000 0.836 78 S HN 0.227 nan 8.310 nan 0.000 0.466 79 N N 1.782 120.357 118.700 -0.209 0.000 2.060 79 N HA -0.085 4.654 4.740 -0.002 0.000 0.195 79 N C 1.732 177.203 175.510 -0.064 0.000 1.028 79 N CA 1.584 54.575 53.050 -0.098 0.000 0.861 79 N CB -1.028 37.407 38.487 -0.087 0.000 1.029 79 N HN 0.412 nan 8.380 nan 0.000 0.428 80 V N 0.326 120.149 119.914 -0.151 0.000 2.270 80 V HA -0.231 3.888 4.120 -0.002 0.000 0.245 80 V C 1.772 177.928 176.094 0.104 0.000 1.043 80 V CA 1.461 63.725 62.300 -0.060 0.000 1.014 80 V CB -0.895 30.851 31.823 -0.129 0.000 0.645 80 V HN 0.351 nan 8.190 nan 0.000 0.447 81 Y N 0.983 121.352 120.300 0.116 0.000 2.165 81 Y HA -0.265 4.284 4.550 -0.002 0.000 0.286 81 Y C 2.505 178.524 175.900 0.199 0.000 1.155 81 Y CA 1.712 59.936 58.100 0.207 0.000 1.164 81 Y CB -0.585 37.949 38.460 0.123 0.000 0.978 81 Y HN 0.371 nan 8.280 nan 0.000 0.513 82 N N 0.344 119.197 118.700 0.254 0.000 2.080 82 N HA -0.177 4.562 4.740 -0.002 0.000 0.189 82 N C 2.103 177.710 175.510 0.161 0.000 1.036 82 N CA 0.999 54.162 53.050 0.187 0.000 0.846 82 N CB -0.418 38.146 38.487 0.128 0.000 1.015 82 N HN 0.287 nan 8.380 nan 0.000 0.423 83 A N 1.041 123.947 122.820 0.143 0.000 1.896 83 A HA -0.214 4.105 4.320 -0.002 0.000 0.220 83 A C 2.419 180.091 177.584 0.147 0.000 1.206 83 A CA 1.890 54.010 52.037 0.139 0.000 0.647 83 A CB -1.247 17.830 19.000 0.128 0.000 0.828 83 A HN 0.137 nan 8.150 nan 0.000 0.455 84 V N -0.080 119.974 119.914 0.235 0.000 2.287 84 V HA -0.313 3.806 4.120 -0.002 0.000 0.248 84 V C 2.775 178.991 176.094 0.202 0.000 1.053 84 V CA 2.209 64.713 62.300 0.340 0.000 1.027 84 V CB -0.854 31.157 31.823 0.313 0.000 0.646 84 V HN 0.574 nan 8.190 nan 0.000 0.447 85 Q N -0.352 119.569 119.800 0.200 0.000 2.050 85 Q HA -0.251 4.088 4.340 -0.002 0.000 0.202 85 Q C 2.320 178.300 176.000 -0.034 0.000 0.980 85 Q CA 2.038 57.905 55.803 0.106 0.000 0.840 85 Q CB -0.333 28.499 28.738 0.157 0.000 0.898 85 Q HN 0.739 nan 8.270 nan 0.000 0.424 86 E N 0.160 120.329 120.200 -0.051 0.000 2.051 86 E HA -0.181 4.168 4.350 -0.002 0.000 0.192 86 E C 1.613 177.935 176.600 -0.463 0.000 0.991 86 E CA 1.444 57.749 56.400 -0.159 0.000 0.799 86 E CB -0.536 29.120 29.700 -0.073 0.000 0.748 86 E HN 0.409 nan 8.360 nan 0.000 0.449 87 W N 1.001 121.722 121.300 -0.966 0.000 2.335 87 W HA -0.154 4.505 4.660 -0.002 0.000 0.311 87 W C 1.698 177.925 176.519 -0.486 0.000 1.213 87 W CA 1.796 58.402 57.345 -1.232 0.000 1.274 87 W CB -0.706 28.269 29.460 -0.808 0.000 1.148 87 W HN 0.152 nan 8.180 nan 0.000 0.498 88 L N 0.528 121.366 121.223 -0.642 0.000 2.042 88 L HA -0.214 4.125 4.340 -0.002 0.000 0.210 88 L C 2.908 179.536 176.870 -0.404 0.000 1.076 88 L CA 2.014 56.429 54.840 -0.708 0.000 0.749 88 L CB -0.913 40.855 42.059 -0.485 0.000 0.893 88 L HN 0.011 nan 8.230 nan 0.000 0.432 89 R N 0.166 120.513 120.500 -0.255 0.000 2.148 89 R HA -0.101 4.238 4.340 -0.002 0.000 0.227 89 R C 2.062 178.301 176.300 -0.103 0.000 1.103 89 R CA 1.123 57.139 56.100 -0.141 0.000 0.983 89 R CB -0.085 30.167 30.300 -0.080 0.000 0.874 89 R HN 0.329 nan 8.270 nan 0.000 0.451 90 A N -0.898 121.860 122.820 -0.104 0.000 2.208 90 A HA 0.189 4.508 4.320 -0.002 0.000 0.209 90 A C 1.341 178.934 177.584 0.015 0.000 1.161 90 A CA 1.019 53.073 52.037 0.028 0.000 0.782 90 A CB 0.161 19.296 19.000 0.226 0.000 0.816 90 A HN 0.566 nan 8.150 nan 0.000 0.477 91 G N -3.272 105.462 108.800 -0.110 0.000 2.738 91 G HA2 0.264 4.223 3.960 -0.002 0.000 0.195 91 G HA3 0.264 4.223 3.960 -0.002 0.000 0.195 91 G C 1.282 176.045 174.900 -0.228 0.000 1.001 91 G CA 0.637 45.672 45.100 -0.108 0.000 0.759 91 G HN 1.825 nan 8.290 nan 0.000 0.494 92 G N 0.168 108.682 108.800 -0.478 0.000 2.187 92 G HA2 -0.309 3.650 3.960 -0.002 0.000 0.261 92 G HA3 -0.309 3.650 3.960 -0.002 0.000 0.261 92 G C 0.075 174.772 174.900 -0.339 0.000 1.000 92 G CA 1.060 45.528 45.100 -1.053 0.000 0.718 92 G HN 0.978 nan 8.290 nan 0.000 0.519 93 D N 0.344 120.821 120.400 0.128 0.000 2.350 93 D HA 0.292 4.931 4.640 -0.002 0.000 0.249 93 D C 2.093 178.657 176.300 0.439 0.000 1.119 93 D CA 0.576 54.711 54.000 0.224 0.000 0.886 93 D CB 0.792 41.672 40.800 0.133 0.000 1.195 93 D HN 0.254 nan 8.370 nan 0.000 0.437 94 T N 2.187 116.907 114.554 0.276 0.000 2.897 94 T HA -0.159 4.190 4.350 -0.002 0.000 0.271 94 T C 1.609 176.316 174.700 0.011 0.000 1.084 94 T CA 0.597 62.776 62.100 0.131 0.000 1.123 94 T CB 0.064 68.904 68.868 -0.047 0.000 0.865 94 T HN 0.295 nan 8.240 nan 0.000 0.496 95 R N 1.679 122.207 120.500 0.046 0.000 2.189 95 R HA 0.147 4.486 4.340 -0.002 0.000 0.218 95 R C 0.808 177.115 176.300 0.011 0.000 1.074 95 R CA 0.487 56.590 56.100 0.004 0.000 0.991 95 R CB -0.526 29.782 30.300 0.014 0.000 0.883 95 R HN 0.502 nan 8.270 nan 0.000 0.457 96 N N 0.225 118.983 118.700 0.097 0.000 2.376 96 N HA 0.134 4.873 4.740 -0.002 0.000 0.249 96 N C 1.000 176.550 175.510 0.067 0.000 1.140 96 N CA 0.028 53.151 53.050 0.122 0.000 0.870 96 N CB 0.510 39.178 38.487 0.301 0.000 1.124 96 N HN 0.195 nan 8.380 nan 0.000 0.505 97 M N -0.452 119.057 119.600 -0.153 0.000 2.325 97 M HA 0.031 4.510 4.480 -0.002 0.000 0.265 97 M C 2.184 178.373 176.300 -0.186 0.000 1.094 97 M CA 0.758 55.848 55.300 -0.350 0.000 1.161 97 M CB -0.022 32.239 32.600 -0.565 0.000 1.358 97 M HN 0.053 nan 8.290 nan 0.000 0.446 98 R N 1.649 122.042 120.500 -0.177 0.000 2.139 98 R HA -0.208 4.131 4.340 -0.002 0.000 0.243 98 R C 2.124 178.314 176.300 -0.185 0.000 1.145 98 R CA 1.894 57.901 56.100 -0.155 0.000 0.976 98 R CB -0.247 29.972 30.300 -0.136 0.000 0.866 98 R HN 0.565 nan 8.270 nan 0.000 0.449 99 Q N -0.922 118.693 119.800 -0.308 0.000 2.515 99 Q HA -0.099 4.240 4.340 -0.002 0.000 0.212 99 Q C 0.262 175.888 176.000 -0.623 0.000 0.970 99 Q CA 0.890 56.409 55.803 -0.473 0.000 0.941 99 Q CB 0.133 28.526 28.738 -0.575 0.000 0.998 99 Q HN 0.440 nan 8.270 nan 0.000 0.518 100 F N 0.091 120.010 119.950 -0.052 0.000 2.668 100 F HA 0.436 4.962 4.527 -0.002 0.000 0.301 100 F C 1.244 177.020 175.800 -0.040 0.000 1.106 100 F CA -0.126 57.860 58.000 -0.023 0.000 1.289 100 F CB 1.074 40.078 39.000 0.006 0.000 1.006 100 F HN 0.181 nan 8.300 nan 0.000 0.535 101 G N 1.708 110.530 108.800 0.037 0.000 2.233 101 G HA2 -0.336 3.623 3.960 -0.002 0.000 0.270 101 G HA3 -0.336 3.623 3.960 -0.002 0.000 0.270 101 G C 0.130 175.039 174.900 0.015 0.000 1.011 101 G CA 0.027 45.137 45.100 0.018 0.000 0.762 101 G HN 0.413 nan 8.290 nan 0.000 0.511 102 I N 1.150 121.710 120.570 -0.016 0.000 2.312 102 I HA 0.255 4.424 4.170 -0.002 0.000 0.291 102 I C -0.240 175.824 176.117 -0.088 0.000 1.031 102 I CA -0.665 60.600 61.300 -0.057 0.000 1.293 102 I CB 0.847 38.746 38.000 -0.169 0.000 1.403 102 I HN -0.049 nan 8.210 nan 0.000 0.484 103 D N 5.652 126.041 120.400 -0.017 0.000 2.225 103 D HA 0.534 5.173 4.640 -0.002 0.000 0.249 103 D C -0.327 175.963 176.300 -0.018 0.000 1.052 103 D CA -0.164 53.802 54.000 -0.057 0.000 0.909 103 D CB 2.153 42.962 40.800 0.014 0.000 1.186 103 D HN 0.535 nan 8.370 nan 0.000 0.431 104 A N 2.249 124.996 122.820 -0.123 0.000 2.310 104 A HA 0.448 4.767 4.320 -0.002 0.000 0.304 104 A C -1.399 176.228 177.584 0.073 0.000 1.231 104 A CA -0.776 51.298 52.037 0.061 0.000 0.799 104 A CB 0.346 19.343 19.000 -0.005 0.000 1.162 104 A HN 0.462 nan 8.150 nan 0.000 0.486 105 W N 1.861 123.313 121.300 0.253 0.000 2.308 105 W HA 0.503 5.162 4.660 -0.002 0.000 0.311 105 W C 0.628 177.357 176.519 0.350 0.000 1.088 105 W CA -0.161 57.350 57.345 0.278 0.000 1.309 105 W CB 0.958 30.519 29.460 0.169 0.000 1.229 105 W HN 0.765 nan 8.180 nan 0.000 0.427 106 Q N 3.307 123.396 119.800 0.482 0.000 2.314 106 Q HA 0.357 4.696 4.340 -0.002 0.000 0.258 106 Q C -0.204 175.886 176.000 0.150 0.000 0.954 106 Q CA -0.167 55.722 55.803 0.143 0.000 0.890 106 Q CB 0.729 29.574 28.738 0.178 0.000 1.210 106 Q HN 0.449 nan 8.270 nan 0.000 0.410 107 M N 3.486 123.011 119.600 -0.126 0.000 2.144 107 M HA 0.075 4.554 4.480 -0.002 0.000 0.356 107 M C 1.104 177.005 176.300 -0.665 0.000 1.217 107 M CA -0.100 55.038 55.300 -0.269 0.000 1.087 107 M CB 1.209 33.722 32.600 -0.146 0.000 1.609 107 M HN 0.794 nan 8.290 nan 0.000 0.467 108 E N 2.848 122.563 120.200 -0.807 0.000 2.118 108 E HA -0.013 4.337 4.350 -0.002 0.000 0.195 108 E C 0.924 177.118 176.600 -0.677 0.000 0.992 108 E CA 0.875 56.620 56.400 -1.092 0.000 0.804 108 E CB -0.004 29.351 29.700 -0.575 0.000 0.741 108 E HN 0.936 nan 8.360 nan 0.000 0.458 109 G N 0.916 109.436 108.800 -0.467 0.000 2.512 109 G HA2 -0.289 3.670 3.960 -0.002 0.000 0.240 109 G HA3 -0.289 3.670 3.960 -0.002 0.000 0.240 109 G C 0.770 175.531 174.900 -0.231 0.000 1.246 109 G CA 0.765 45.677 45.100 -0.313 0.000 0.919 109 G HN 0.801 nan 8.290 nan 0.000 0.577 110 A N -0.449 122.275 122.820 -0.160 0.000 2.169 110 A HA 0.401 4.720 4.320 -0.002 0.000 0.212 110 A C 1.622 179.142 177.584 -0.107 0.000 1.153 110 A CA 2.234 54.203 52.037 -0.113 0.000 0.756 110 A CB -0.193 18.785 19.000 -0.036 0.000 0.813 110 A HN 1.462 nan 8.150 nan 0.000 0.471 111 D N -3.402 116.937 120.400 -0.103 0.000 2.516 111 D HA 0.032 4.671 4.640 -0.002 0.000 0.241 111 D C 0.129 176.456 176.300 0.045 0.000 1.246 111 D CA 0.290 54.292 54.000 0.003 0.000 0.808 111 D CB -1.404 39.426 40.800 0.050 0.000 1.147 111 D HN 0.392 nan 8.370 nan 0.000 0.527 112 N N -0.822 117.825 118.700 -0.088 0.000 2.850 112 N HA -0.239 4.500 4.740 -0.002 0.000 0.249 112 N C -0.702 174.735 175.510 -0.122 0.000 1.060 112 N CA 0.617 53.586 53.050 -0.135 0.000 0.825 112 N CB -1.631 36.789 38.487 -0.111 0.000 1.132 112 N HN 0.243 nan 8.380 nan 0.000 0.564 113 Y N -0.382 119.916 120.300 -0.004 0.000 2.584 113 Y HA 0.371 4.920 4.550 -0.001 0.000 0.254 113 Y C 1.675 177.544 175.900 -0.052 0.000 1.177 113 Y CA 0.443 58.611 58.100 0.114 0.000 1.216 113 Y CB 1.071 39.602 38.460 0.118 0.000 1.172 113 Y HN 0.242 nan 8.280 nan 0.000 0.529 114 G N 0.368 108.957 108.800 -0.351 0.000 2.175 114 G HA2 -0.301 3.658 3.960 -0.002 0.000 0.244 114 G HA3 -0.301 3.658 3.960 -0.002 0.000 0.244 114 G C -0.015 174.686 174.900 -0.331 0.000 0.982 114 G CA -0.166 44.604 45.100 -0.551 0.000 0.641 114 G HN 0.474 nan 8.290 nan 0.000 0.527 115 N N 0.995 119.553 118.700 -0.238 0.000 2.508 115 N HA 0.404 5.143 4.740 -0.002 0.000 0.253 115 N C 0.209 175.698 175.510 -0.035 0.000 1.145 115 N CA -0.432 52.525 53.050 -0.156 0.000 0.973 115 N CB 1.401 39.720 38.487 -0.281 0.000 1.305 115 N HN 0.145 nan 8.380 nan 0.000 0.506 116 V N 2.149 122.055 119.914 -0.012 0.000 2.637 116 V HA -0.032 4.087 4.120 -0.002 0.000 0.296 116 V C 0.748 176.852 176.094 0.018 0.000 1.046 116 V CA -0.239 62.017 62.300 -0.073 0.000 1.066 116 V CB 1.141 32.854 31.823 -0.184 0.000 0.968 116 V HN 0.640 nan 8.190 nan 0.000 0.483 117 Q N 3.649 123.413 119.800 -0.059 0.000 2.281 117 Q HA 0.245 4.584 4.340 -0.002 0.000 0.267 117 Q C -1.430 174.405 176.000 -0.275 0.000 1.053 117 Q CA 0.099 55.765 55.803 -0.229 0.000 0.905 117 Q CB 0.263 28.837 28.738 -0.272 0.000 1.195 117 Q HN 0.655 nan 8.270 nan 0.000 0.398 118 F N 2.681 122.559 119.950 -0.120 0.000 2.449 118 F HA 0.320 4.845 4.527 -0.002 0.000 0.342 118 F C 0.408 176.238 175.800 0.050 0.000 1.127 118 F CA -0.503 57.548 58.000 0.085 0.000 0.975 118 F CB 1.969 41.022 39.000 0.088 0.000 1.146 118 F HN 0.504 nan 8.300 nan 0.000 0.444 119 T N 0.102 114.904 114.554 0.415 0.000 2.927 119 T HA 0.915 5.264 4.350 -0.002 0.000 0.286 119 T C -0.155 174.765 174.700 0.366 0.000 1.040 119 T CA -1.024 61.274 62.100 0.330 0.000 1.010 119 T CB 1.928 70.997 68.868 0.335 0.000 1.177 119 T HN 0.692 nan 8.240 nan 0.000 0.546 120 G N -0.318 108.664 108.800 0.303 0.000 2.574 120 G HA2 0.700 4.659 3.960 -0.002 0.000 0.299 120 G HA3 0.700 4.659 3.960 -0.002 0.000 0.299 120 G C -1.724 173.422 174.900 0.410 0.000 1.298 120 G CA -1.175 44.107 45.100 0.303 0.000 0.952 120 G HN 1.032 nan 8.290 nan 0.000 0.477 121 Y N -0.725 119.714 120.300 0.232 0.000 2.644 121 Y HA 0.846 5.395 4.550 -0.002 0.000 0.338 121 Y C -1.185 174.927 175.900 0.353 0.000 1.119 121 Y CA -1.989 56.289 58.100 0.297 0.000 1.060 121 Y CB 1.931 40.531 38.460 0.234 0.000 1.294 121 Y HN 1.060 nan 8.280 nan 0.000 0.472 122 Y N -1.935 118.433 120.300 0.114 0.000 2.620 122 Y HA 0.544 5.093 4.550 -0.002 0.000 0.331 122 Y C -1.721 174.268 175.900 0.149 0.000 1.173 122 Y CA -1.404 56.667 58.100 -0.048 0.000 1.076 122 Y CB 1.150 39.521 38.460 -0.148 0.000 1.336 122 Y HN 0.730 nan 8.280 nan 0.000 0.459 123 T N 5.587 120.167 114.554 0.042 0.000 2.738 123 T HA 0.325 4.674 4.350 -0.002 0.000 0.293 123 T C -2.587 171.999 174.700 -0.189 0.000 0.913 123 T CA -0.824 61.250 62.100 -0.043 0.000 1.103 123 T CB 0.316 69.198 68.868 0.022 0.000 0.880 123 T HN 0.368 nan 8.240 nan 0.000 0.526 124 P HA 0.410 nan 4.420 nan 0.000 0.278 124 P C -0.900 176.442 177.300 0.070 0.000 1.258 124 P CA -0.660 62.355 63.100 -0.141 0.000 0.811 124 P CB 0.721 32.301 31.700 -0.201 0.000 1.063 125 V N 2.987 122.968 119.914 0.111 0.000 2.378 125 V HA 0.316 4.435 4.120 -0.002 0.000 0.288 125 V C 0.241 176.389 176.094 0.090 0.000 1.016 125 V CA -0.509 61.860 62.300 0.115 0.000 0.840 125 V CB 1.020 32.897 31.823 0.088 0.000 0.994 125 V HN 0.384 nan 8.190 nan 0.000 0.431 126 I N 4.992 125.605 120.570 0.073 0.000 2.352 126 I HA 0.234 4.404 4.170 -0.002 0.000 0.290 126 I C 0.389 176.527 176.117 0.035 0.000 1.036 126 I CA -0.305 61.022 61.300 0.045 0.000 1.336 126 I CB 0.821 38.827 38.000 0.011 0.000 1.407 126 I HN 0.498 nan 8.210 nan 0.000 0.497 127 Q N 5.634 125.494 119.800 0.099 0.000 2.304 127 Q HA 0.585 4.924 4.340 -0.002 0.000 0.260 127 Q C -0.339 175.834 176.000 0.287 0.000 0.965 127 Q CA -0.096 55.818 55.803 0.184 0.000 0.898 127 Q CB 1.780 30.687 28.738 0.283 0.000 1.196 127 Q HN 0.795 nan 8.270 nan 0.000 0.402 128 A N 3.235 126.105 122.820 0.084 0.000 2.594 128 A HA 0.859 5.178 4.320 -0.002 0.000 0.291 128 A C -0.978 176.457 177.584 -0.248 0.000 1.105 128 A CA -0.807 51.229 52.037 -0.002 0.000 0.694 128 A CB 1.734 20.608 19.000 -0.208 0.000 1.291 128 A HN 0.541 nan 8.150 nan 0.000 0.410 129 R N -0.112 120.288 120.500 -0.166 0.000 2.808 129 R HA 0.428 4.767 4.340 -0.002 0.000 0.272 129 R C 0.064 176.453 176.300 0.148 0.000 0.995 129 R CA -0.715 55.312 56.100 -0.122 0.000 0.917 129 R CB 0.856 30.872 30.300 -0.473 0.000 1.217 129 R HN 0.891 nan 8.270 nan 0.000 0.471 130 H N -0.094 119.091 119.070 0.191 0.000 2.462 130 H HA 0.001 4.556 4.556 -0.002 0.000 0.292 130 H C 0.500 175.988 175.328 0.266 0.000 1.049 130 H CA 1.304 57.449 56.048 0.163 0.000 1.334 130 H CB 0.549 30.269 29.762 -0.069 0.000 1.404 130 H HN 0.555 nan 8.280 nan 0.000 0.544 131 T N -1.775 112.888 114.554 0.181 0.000 2.907 131 T HA 0.417 4.766 4.350 -0.002 0.000 0.292 131 T C 0.091 174.496 174.700 -0.492 0.000 1.043 131 T CA -1.051 60.983 62.100 -0.110 0.000 1.003 131 T CB 2.701 71.527 68.868 -0.070 0.000 1.084 131 T HN 0.010 nan 8.240 nan 0.000 0.483 132 R N 1.919 121.837 120.500 -0.969 0.000 2.538 132 R HA 0.258 4.597 4.340 -0.002 0.000 0.282 132 R C -0.097 176.039 176.300 -0.274 0.000 1.009 132 R CA 0.395 56.059 56.100 -0.727 0.000 1.063 132 R CB 0.132 30.064 30.300 -0.614 0.000 0.945 132 R HN 0.901 nan 8.270 nan 0.000 0.414 133 Q N 2.151 121.884 119.800 -0.112 0.000 2.686 133 Q HA 0.285 4.624 4.340 -0.002 0.000 0.266 133 Q C -0.071 176.004 176.000 0.125 0.000 0.965 133 Q CA -0.531 55.272 55.803 0.001 0.000 0.894 133 Q CB 0.710 29.450 28.738 0.003 0.000 1.583 133 Q HN 0.678 nan 8.270 nan 0.000 0.405 134 G N 2.413 111.264 108.800 0.085 0.000 2.685 134 G HA2 -0.440 3.519 3.960 -0.002 0.000 0.329 134 G HA3 -0.440 3.519 3.960 -0.002 0.000 0.329 134 G C 0.494 175.411 174.900 0.028 0.000 1.271 134 G CA 0.968 46.121 45.100 0.088 0.000 1.003 134 G HN 0.816 nan 8.290 nan 0.000 0.549 135 E N 0.114 120.287 120.200 -0.046 0.000 2.435 135 E HA 0.173 4.522 4.350 -0.002 0.000 0.195 135 E C 0.306 176.770 176.600 -0.226 0.000 1.029 135 E CA -0.203 56.090 56.400 -0.179 0.000 0.865 135 E CB 0.009 29.547 29.700 -0.270 0.000 0.833 135 E HN 0.314 nan 8.360 nan 0.000 0.510 136 F N 0.994 120.945 119.950 0.002 0.000 2.462 136 F HA 0.179 4.705 4.527 -0.001 0.000 0.354 136 F C 0.724 176.461 175.800 -0.106 0.000 1.192 136 F CA -0.028 57.983 58.000 0.019 0.000 1.173 136 F CB 0.726 39.758 39.000 0.053 0.000 1.402 136 F HN -0.193 nan 8.300 nan 0.000 0.595 137 Q N 1.689 121.348 119.800 -0.235 0.000 2.063 137 Q HA 0.266 4.605 4.340 -0.002 0.000 0.245 137 Q C -1.532 174.075 176.000 -0.654 0.000 0.828 137 Q CA -0.101 55.428 55.803 -0.457 0.000 1.089 137 Q CB 0.417 28.789 28.738 -0.610 0.000 1.232 137 Q HN 0.573 nan 8.270 nan 0.000 0.445 138 Y N -0.422 120.010 120.300 0.220 0.000 2.488 138 Y HA 0.462 5.010 4.550 -0.003 0.000 0.330 138 Y C -2.292 173.683 175.900 0.126 0.000 1.013 138 Y CA -2.887 55.305 58.100 0.155 0.000 1.304 138 Y CB 1.090 39.602 38.460 0.085 0.000 1.098 138 Y HN 0.051 nan 8.280 nan 0.000 0.498 139 P HA 0.166 nan 4.420 nan 0.000 0.269 139 P C -0.421 176.773 177.300 -0.177 0.000 1.215 139 P CA 0.160 63.116 63.100 -0.241 0.000 0.780 139 P CB 1.195 32.625 31.700 -0.449 0.000 0.898 140 I N 2.016 122.355 120.570 -0.385 0.000 2.499 140 I HA 0.317 4.486 4.170 -0.002 0.000 0.288 140 I C -0.642 175.343 176.117 -0.220 0.000 1.048 140 I CA -0.750 60.449 61.300 -0.169 0.000 1.062 140 I CB 1.265 39.129 38.000 -0.228 0.000 1.238 140 I HN 0.265 nan 8.210 nan 0.000 0.426 141 Y N 4.893 125.331 120.300 0.230 0.000 2.457 141 Y HA 0.559 5.107 4.550 -0.002 0.000 0.333 141 Y C 0.489 176.592 175.900 0.338 0.000 1.119 141 Y CA -0.883 57.412 58.100 0.325 0.000 1.143 141 Y CB 1.046 39.846 38.460 0.567 0.000 1.230 141 Y HN 0.478 nan 8.280 nan 0.000 0.469 142 R N 1.562 122.308 120.500 0.410 0.000 2.553 142 R HA 0.534 4.873 4.340 -0.002 0.000 0.263 142 R C -0.685 175.671 176.300 0.094 0.000 1.066 142 R CA -0.885 55.368 56.100 0.255 0.000 1.135 142 R CB 0.612 31.026 30.300 0.190 0.000 1.148 142 R HN 0.745 nan 8.270 nan 0.000 0.558 143 M N 2.192 121.730 119.600 -0.103 0.000 2.227 143 M HA 0.243 4.722 4.480 -0.002 0.000 0.349 143 M C -2.224 173.755 176.300 -0.535 0.000 1.443 143 M CA -1.925 53.094 55.300 -0.468 0.000 1.110 143 M CB 0.718 33.133 32.600 -0.308 0.000 1.773 143 M HN 0.432 nan 8.290 nan 0.000 0.463 144 P HA 0.322 nan 4.420 nan 0.000 0.280 144 P C -2.616 174.421 177.300 -0.439 0.000 1.244 144 P CA -1.107 61.472 63.100 -0.869 0.000 0.784 144 P CB -0.405 30.555 31.700 -1.233 0.000 0.913 145 P HA -0.088 nan 4.420 nan 0.000 0.259 145 P C 0.144 177.357 177.300 -0.145 0.000 1.163 145 P CA 0.422 63.446 63.100 -0.127 0.000 0.760 145 P CB 0.228 31.904 31.700 -0.039 0.000 0.762 146 K N 3.189 123.513 120.400 -0.127 0.000 2.319 146 K HA 0.093 4.412 4.320 -0.002 0.000 0.265 146 K C 0.325 176.874 176.600 -0.085 0.000 1.000 146 K CA -0.053 56.161 56.287 -0.122 0.000 0.943 146 K CB 0.824 33.267 32.500 -0.096 0.000 0.950 146 K HN 0.304 nan 8.250 nan 0.000 0.485 147 R N 0.927 121.378 120.500 -0.081 0.000 2.419 147 R HA 0.184 4.523 4.340 -0.002 0.000 0.235 147 R C 0.992 177.264 176.300 -0.047 0.000 0.899 147 R CA 0.228 56.296 56.100 -0.054 0.000 1.048 147 R CB 0.910 31.181 30.300 -0.049 0.000 1.182 147 R HN 1.086 nan 8.270 nan 0.000 0.544 148 G N 1.816 110.583 108.800 -0.054 0.000 4.794 148 G HA2 -0.342 3.617 3.960 -0.002 0.000 0.275 148 G HA3 -0.342 3.617 3.960 -0.002 0.000 0.275 148 G C -0.167 174.703 174.900 -0.050 0.000 1.648 148 G CA -0.115 44.956 45.100 -0.049 0.000 1.154 148 G HN 0.239 nan 8.290 nan 0.000 0.680 149 R N 1.511 121.984 120.500 -0.046 0.000 2.309 149 R HA 0.446 4.785 4.340 -0.002 0.000 0.331 149 R C -0.123 176.170 176.300 -0.011 0.000 1.116 149 R CA -0.500 55.575 56.100 -0.040 0.000 0.970 149 R CB -0.215 30.063 30.300 -0.036 0.000 1.024 149 R HN 0.268 nan 8.270 nan 0.000 0.472 150 L N 6.068 127.301 121.223 0.016 0.000 2.421 150 L HA 0.472 4.811 4.340 -0.002 0.000 0.263 150 L C -1.874 175.078 176.870 0.138 0.000 1.122 150 L CA -2.472 52.398 54.840 0.048 0.000 0.804 150 L CB 0.715 42.820 42.059 0.076 0.000 1.150 150 L HN 0.513 nan 8.230 nan 0.000 0.457 151 P HA 0.166 nan 4.420 nan 0.000 0.274 151 P C -0.556 176.636 177.300 -0.179 0.000 1.237 151 P CA -0.491 62.599 63.100 -0.017 0.000 0.793 151 P CB 0.531 32.170 31.700 -0.101 0.000 0.977 152 S N 0.853 116.290 115.700 -0.439 0.000 2.614 152 S HA 0.175 4.644 4.470 -0.002 0.000 0.265 152 S C 1.428 175.735 174.600 -0.487 0.000 1.303 152 S CA -0.432 57.348 58.200 -0.699 0.000 1.000 152 S CB 0.566 63.325 63.200 -0.735 0.000 0.935 152 S HN 0.489 nan 8.310 nan 0.000 0.551 153 R N 1.122 121.351 120.500 -0.453 0.000 2.133 153 R HA -0.234 4.105 4.340 -0.002 0.000 0.245 153 R C 2.353 178.236 176.300 -0.695 0.000 1.137 153 R CA 2.073 57.826 56.100 -0.579 0.000 0.947 153 R CB -1.293 28.787 30.300 -0.366 0.000 0.865 153 R HN 0.877 nan 8.270 nan 0.000 0.437 154 A N 0.602 123.170 122.820 -0.419 0.000 1.908 154 A HA -0.221 4.098 4.320 -0.002 0.000 0.218 154 A C 1.970 179.466 177.584 -0.146 0.000 1.181 154 A CA 1.914 53.823 52.037 -0.213 0.000 0.627 154 A CB -0.526 18.415 19.000 -0.098 0.000 0.818 154 A HN 0.596 nan 8.150 nan 0.000 0.445 155 E N -0.408 119.673 120.200 -0.198 0.000 2.110 155 E HA -0.134 4.215 4.350 -0.002 0.000 0.193 155 E C 1.833 178.340 176.600 -0.155 0.000 0.988 155 E CA 1.280 57.596 56.400 -0.141 0.000 0.804 155 E CB -0.265 29.347 29.700 -0.148 0.000 0.745 155 E HN 0.728 nan 8.360 nan 0.000 0.458 156 I N 0.058 120.438 120.570 -0.317 0.000 2.252 156 I HA -0.274 3.895 4.170 -0.002 0.000 0.245 156 I C 1.915 177.997 176.117 -0.058 0.000 1.102 156 I CA 1.109 62.191 61.300 -0.363 0.000 1.385 156 I CB -0.357 37.117 38.000 -0.876 0.000 1.064 156 I HN 0.196 nan 8.210 nan 0.000 0.414 157 Y N 0.795 121.039 120.300 -0.093 0.000 2.114 157 Y HA -0.349 4.201 4.550 -0.001 0.000 0.282 157 Y C 2.683 178.617 175.900 0.057 0.000 1.165 157 Y CA 0.562 58.689 58.100 0.045 0.000 1.148 157 Y CB -0.355 38.139 38.460 0.056 0.000 0.972 157 Y HN 0.202 nan 8.280 nan 0.000 0.504 158 A N -0.129 122.803 122.820 0.186 0.000 2.172 158 A HA 0.150 4.469 4.320 -0.002 0.000 0.216 158 A C 1.800 179.445 177.584 0.101 0.000 1.154 158 A CA 1.261 53.368 52.037 0.117 0.000 0.701 158 A CB -0.968 18.074 19.000 0.069 0.000 0.789 158 A HN 0.686 nan 8.150 nan 0.000 0.465 159 G N -2.484 106.381 108.800 0.108 0.000 2.173 159 G HA2 0.103 4.062 3.960 -0.002 0.000 0.174 159 G HA3 0.103 4.062 3.960 -0.002 0.000 0.174 159 G C 0.884 175.826 174.900 0.069 0.000 1.025 159 G CA 0.711 45.879 45.100 0.113 0.000 0.706 159 G HN 1.272 nan 8.290 nan 0.000 0.499 160 A N -0.742 122.088 122.820 0.017 0.000 1.972 160 A HA 0.379 4.698 4.320 -0.002 0.000 0.219 160 A C 1.476 179.071 177.584 0.018 0.000 1.169 160 A CA 1.153 53.188 52.037 -0.003 0.000 0.635 160 A CB -0.027 18.941 19.000 -0.053 0.000 0.810 160 A HN 0.779 nan 8.150 nan 0.000 0.446 161 L N -0.059 121.174 121.223 0.015 0.000 2.375 161 L HA 0.247 4.587 4.340 -0.002 0.000 0.271 161 L C 1.109 178.104 176.870 0.208 0.000 1.107 161 L CA -0.543 54.351 54.840 0.089 0.000 0.806 161 L CB 1.365 43.397 42.059 -0.046 0.000 1.146 161 L HN 0.303 nan 8.230 nan 0.000 0.447 162 S N 0.358 116.213 115.700 0.258 0.000 2.641 162 S HA -0.024 4.445 4.470 -0.002 0.000 0.251 162 S C 0.416 175.137 174.600 0.202 0.000 1.332 162 S CA -0.054 58.242 58.200 0.161 0.000 0.968 162 S CB 0.468 63.671 63.200 0.005 0.000 0.987 162 S HN 0.685 nan 8.310 nan 0.000 0.587 163 D N -0.406 120.045 120.400 0.086 0.000 2.441 163 D HA 0.102 4.741 4.640 -0.002 0.000 0.210 163 D C 1.453 177.757 176.300 0.007 0.000 1.102 163 D CA 0.132 54.191 54.000 0.100 0.000 0.840 163 D CB 0.074 40.946 40.800 0.120 0.000 0.990 163 D HN 0.661 nan 8.370 nan 0.000 0.505 164 K N 0.189 120.504 120.400 -0.141 0.000 2.442 164 K HA -0.123 4.196 4.320 -0.002 0.000 0.198 164 K C 0.748 177.228 176.600 -0.200 0.000 1.042 164 K CA 0.929 57.075 56.287 -0.236 0.000 0.958 164 K CB -0.283 31.984 32.500 -0.389 0.000 0.766 164 K HN 0.253 nan 8.250 nan 0.000 0.474 165 Y N 0.969 121.340 120.300 0.119 0.000 2.457 165 Y HA 0.296 4.845 4.550 -0.002 0.000 0.263 165 Y C 0.712 176.702 175.900 0.150 0.000 1.164 165 Y CA -1.014 57.187 58.100 0.167 0.000 1.274 165 Y CB 0.406 39.013 38.460 0.245 0.000 1.097 165 Y HN -0.102 nan 8.280 nan 0.000 0.523 166 I N 0.849 121.480 120.570 0.100 0.000 2.575 166 I HA -0.061 4.108 4.170 -0.002 0.000 0.285 166 I C 0.661 176.704 176.117 -0.124 0.000 1.085 166 I CA 0.401 61.580 61.300 -0.202 0.000 1.403 166 I CB 1.326 39.078 38.000 -0.412 0.000 1.409 166 I HN 0.235 nan 8.210 nan 0.000 0.557 167 L N 5.531 126.632 121.223 -0.204 0.000 2.467 167 L HA 0.479 4.818 4.340 -0.002 0.000 0.213 167 L C 0.465 177.309 176.870 -0.044 0.000 1.053 167 L CA 0.130 54.895 54.840 -0.125 0.000 0.847 167 L CB 0.192 42.041 42.059 -0.349 0.000 1.075 167 L HN 0.721 nan 8.230 nan 0.000 0.479 168 A N -1.487 121.219 122.820 -0.190 0.000 2.599 168 A HA 0.602 4.921 4.320 -0.002 0.000 0.294 168 A C -2.112 175.337 177.584 -0.224 0.000 1.055 168 A CA -0.438 51.575 52.037 -0.039 0.000 0.683 168 A CB 0.572 19.593 19.000 0.036 0.000 1.278 168 A HN 0.011 nan 8.150 nan 0.000 0.412 169 Y N 1.346 121.679 120.300 0.055 0.000 2.328 169 Y HA 0.566 5.115 4.550 -0.002 0.000 0.337 169 Y C 1.130 177.137 175.900 0.178 0.000 1.008 169 Y CA 0.333 58.482 58.100 0.081 0.000 1.129 169 Y CB 1.927 40.437 38.460 0.083 0.000 1.185 169 Y HN 0.816 nan 8.280 nan 0.000 0.476 170 S N 1.524 117.428 115.700 0.339 0.000 2.718 170 S HA 0.243 4.712 4.470 -0.002 0.000 0.300 170 S C 0.733 175.587 174.600 0.423 0.000 1.117 170 S CA -0.820 57.605 58.200 0.374 0.000 1.002 170 S CB 1.357 64.674 63.200 0.194 0.000 1.092 170 S HN 0.847 nan 8.310 nan 0.000 0.542 171 N N 0.025 118.875 118.700 0.250 0.000 2.457 171 N HA -0.031 4.709 4.740 -0.002 0.000 0.180 171 N C -0.214 175.324 175.510 0.047 0.000 1.050 171 N CA 0.685 53.679 53.050 -0.093 0.000 0.906 171 N CB 0.122 38.520 38.487 -0.148 0.000 0.968 171 N HN 0.633 nan 8.380 nan 0.000 0.445 172 S N -0.072 115.668 115.700 0.068 0.000 2.592 172 S HA 0.206 4.675 4.470 -0.002 0.000 0.275 172 S C 0.397 174.860 174.600 -0.228 0.000 1.169 172 S CA -0.770 57.344 58.200 -0.144 0.000 0.958 172 S CB 0.913 64.072 63.200 -0.068 0.000 1.095 172 S HN 0.115 nan 8.310 nan 0.000 0.471 173 L N 3.631 124.518 121.223 -0.559 0.000 2.072 173 L HA -0.007 4.332 4.340 -0.002 0.000 0.205 173 L C 2.322 179.151 176.870 -0.069 0.000 1.079 173 L CA 1.406 56.015 54.840 -0.385 0.000 0.752 173 L CB -0.316 41.391 42.059 -0.587 0.000 0.906 173 L HN 0.894 nan 8.230 nan 0.000 0.436 174 M N 0.180 119.749 119.600 -0.052 0.000 2.159 174 M HA -0.223 4.256 4.480 -0.002 0.000 0.263 174 M C 1.559 177.942 176.300 0.139 0.000 1.063 174 M CA 1.762 57.119 55.300 0.095 0.000 1.110 174 M CB -0.550 32.102 32.600 0.088 0.000 1.374 174 M HN 0.124 nan 8.290 nan 0.000 0.411 175 D N -0.217 120.221 120.400 0.062 0.000 2.144 175 D HA -0.128 4.511 4.640 -0.002 0.000 0.199 175 D C 1.603 177.930 176.300 0.046 0.000 0.984 175 D CA 1.070 55.102 54.000 0.054 0.000 0.834 175 D CB -0.508 40.313 40.800 0.035 0.000 0.955 175 D HN 0.402 nan 8.370 nan 0.000 0.465 176 N N 0.186 118.926 118.700 0.068 0.000 2.166 176 N HA -0.132 4.607 4.740 -0.002 0.000 0.186 176 N C 1.537 177.111 175.510 0.107 0.000 1.019 176 N CA 0.346 53.439 53.050 0.072 0.000 0.856 176 N CB -0.552 38.020 38.487 0.140 0.000 0.993 176 N HN 0.182 nan 8.380 nan 0.000 0.426 177 F N 1.742 121.714 119.950 0.036 0.000 2.102 177 F HA -0.003 4.523 4.527 -0.001 0.000 0.298 177 F C 1.957 177.764 175.800 0.012 0.000 1.105 177 F CA 1.063 59.082 58.000 0.031 0.000 1.239 177 F CB -0.465 38.563 39.000 0.046 0.000 0.991 177 F HN -0.072 nan 8.300 nan 0.000 0.474 178 I N 0.137 120.613 120.570 -0.156 0.000 2.335 178 I HA -0.354 3.815 4.170 -0.002 0.000 0.251 178 I C 2.636 178.632 176.117 -0.201 0.000 1.129 178 I CA 1.765 62.919 61.300 -0.244 0.000 1.402 178 I CB -0.543 37.430 38.000 -0.044 0.000 1.069 178 I HN 0.337 nan 8.210 nan 0.000 0.424 179 M N 0.550 120.080 119.600 -0.117 0.000 2.296 179 M HA -0.194 4.285 4.480 -0.002 0.000 0.265 179 M C 1.482 177.806 176.300 0.040 0.000 1.064 179 M CA 1.768 57.018 55.300 -0.084 0.000 1.109 179 M CB -0.125 32.369 32.600 -0.176 0.000 1.396 179 M HN 0.134 nan 8.290 nan 0.000 0.430 180 D N -0.145 120.239 120.400 -0.026 0.000 2.097 180 D HA -0.125 4.514 4.640 -0.002 0.000 0.197 180 D C 2.047 178.251 176.300 -0.161 0.000 0.984 180 D CA 1.315 55.295 54.000 -0.033 0.000 0.826 180 D CB -0.387 40.320 40.800 -0.155 0.000 0.973 180 D HN 0.252 nan 8.370 nan 0.000 0.460 181 V N 1.123 120.817 119.914 -0.367 0.000 2.358 181 V HA -0.193 3.926 4.120 -0.002 0.000 0.246 181 V C 2.514 178.492 176.094 -0.194 0.000 1.047 181 V CA 1.315 63.401 62.300 -0.358 0.000 1.035 181 V CB -0.397 31.123 31.823 -0.505 0.000 0.658 181 V HN 0.133 nan 8.190 nan 0.000 0.452 182 Q N -0.074 119.648 119.800 -0.131 0.000 2.084 182 Q HA -0.108 4.231 4.340 -0.002 0.000 0.202 182 Q C 2.085 178.093 176.000 0.013 0.000 0.978 182 Q CA 1.653 57.431 55.803 -0.042 0.000 0.844 182 Q CB -0.538 28.201 28.738 0.001 0.000 0.898 182 Q HN 0.824 nan 8.270 nan 0.000 0.426 183 G N 0.140 108.993 108.800 0.088 0.000 2.175 183 G HA2 -0.247 3.712 3.960 -0.002 0.000 0.244 183 G HA3 -0.247 3.712 3.960 -0.002 0.000 0.244 183 G C 0.197 175.335 174.900 0.398 0.000 0.982 183 G CA 0.662 45.888 45.100 0.210 0.000 0.641 183 G HN 0.658 nan 8.290 nan 0.000 0.527 184 S N -1.799 114.043 115.700 0.237 0.000 2.636 184 S HA 0.943 5.412 4.470 -0.002 0.000 0.268 184 S C -0.331 174.244 174.600 -0.042 0.000 1.159 184 S CA 0.242 58.461 58.200 0.033 0.000 0.815 184 S CB 1.902 65.040 63.200 -0.103 0.000 1.130 184 S HN 2.106 nan 8.310 nan 0.000 0.471 185 G N -0.435 108.274 108.800 -0.151 0.000 2.547 185 G HA2 0.561 4.520 3.960 -0.002 0.000 0.291 185 G HA3 0.561 4.520 3.960 -0.002 0.000 0.291 185 G C -2.439 172.489 174.900 0.047 0.000 1.471 185 G CA -0.707 44.401 45.100 0.012 0.000 0.798 185 G HN 0.591 nan 8.290 nan 0.000 0.504 186 Y N -0.091 120.357 120.300 0.247 0.000 2.330 186 Y HA 0.689 5.237 4.550 -0.002 0.000 0.336 186 Y C 0.668 176.631 175.900 0.104 0.000 1.036 186 Y CA -0.531 57.713 58.100 0.240 0.000 1.125 186 Y CB 1.913 40.486 38.460 0.188 0.000 1.194 186 Y HN 0.277 nan 8.280 nan 0.000 0.469 187 I N 3.079 123.758 120.570 0.181 0.000 2.465 187 I HA 0.210 4.379 4.170 -0.002 0.000 0.291 187 I C -1.181 174.872 176.117 -0.106 0.000 1.014 187 I CA -0.777 60.513 61.300 -0.016 0.000 1.093 187 I CB 1.910 39.853 38.000 -0.095 0.000 1.267 187 I HN 0.561 nan 8.210 nan 0.000 0.431 188 D N 5.304 125.618 120.400 -0.143 0.000 2.381 188 D HA 0.281 4.920 4.640 -0.002 0.000 0.235 188 D C -0.090 176.121 176.300 -0.149 0.000 1.068 188 D CA -0.237 53.718 54.000 -0.074 0.000 0.832 188 D CB 0.909 41.715 40.800 0.010 0.000 1.101 188 D HN 0.301 nan 8.370 nan 0.000 0.515 189 F N 2.050 122.006 119.950 0.009 0.000 2.797 189 F HA 0.223 4.749 4.527 -0.002 0.000 0.302 189 F C 2.184 177.950 175.800 -0.056 0.000 1.130 189 F CA 0.496 58.454 58.000 -0.070 0.000 1.387 189 F CB 0.510 39.456 39.000 -0.090 0.000 1.107 189 F HN 0.694 nan 8.300 nan 0.000 0.577 190 G N 0.729 109.603 108.800 0.124 0.000 2.162 190 G HA2 -0.329 3.630 3.960 -0.002 0.000 0.260 190 G HA3 -0.329 3.630 3.960 -0.002 0.000 0.260 190 G C -0.013 174.935 174.900 0.081 0.000 0.976 190 G CA 0.559 45.709 45.100 0.083 0.000 0.655 190 G HN 0.459 nan 8.290 nan 0.000 0.533 191 D N -1.055 119.410 120.400 0.108 0.000 2.541 191 D HA 0.560 5.199 4.640 -0.002 0.000 0.276 191 D C 1.851 178.189 176.300 0.063 0.000 1.190 191 D CA 0.394 54.441 54.000 0.077 0.000 1.095 191 D CB -0.415 40.432 40.800 0.078 0.000 1.173 191 D HN 0.414 nan 8.370 nan 0.000 0.604 192 G N -0.974 107.854 108.800 0.047 0.000 2.448 192 G HA2 -0.062 3.897 3.960 -0.002 0.000 0.219 192 G HA3 -0.062 3.897 3.960 -0.002 0.000 0.219 192 G C 0.704 175.623 174.900 0.033 0.000 1.127 192 G CA 1.132 46.251 45.100 0.032 0.000 0.766 192 G HN 0.633 nan 8.290 nan 0.000 0.552 193 S N 0.786 116.519 115.700 0.055 0.000 2.614 193 S HA 0.503 4.972 4.470 -0.002 0.000 0.265 193 S C -2.359 172.262 174.600 0.034 0.000 1.303 193 S CA -1.330 56.900 58.200 0.050 0.000 1.000 193 S CB 1.074 64.324 63.200 0.083 0.000 0.935 193 S HN 0.014 nan 8.310 nan 0.000 0.551 194 P HA 0.160 nan 4.420 nan 0.000 0.270 194 P C -0.181 177.105 177.300 -0.023 0.000 1.223 194 P CA -0.537 62.524 63.100 -0.065 0.000 0.785 194 P CB 0.248 31.882 31.700 -0.110 0.000 0.923 195 L N 2.404 123.579 121.223 -0.079 0.000 2.543 195 L HA -0.027 4.312 4.340 -0.002 0.000 0.285 195 L C 0.777 177.702 176.870 0.092 0.000 1.236 195 L CA 0.879 55.735 54.840 0.027 0.000 0.871 195 L CB -0.076 42.011 42.059 0.047 0.000 1.121 195 L HN 0.432 nan 8.230 nan 0.000 0.501 196 N N 3.504 122.275 118.700 0.119 0.000 2.425 196 N HA 0.240 4.979 4.740 -0.002 0.000 0.268 196 N C -0.892 174.585 175.510 -0.055 0.000 0.991 196 N CA -0.454 52.598 53.050 0.004 0.000 0.931 196 N CB 1.636 40.135 38.487 0.019 0.000 1.130 196 N HN 0.243 nan 8.380 nan 0.000 0.493 197 F N 3.168 122.932 119.950 -0.310 0.000 2.404 197 F HA 0.486 5.012 4.527 -0.002 0.000 0.339 197 F C -0.978 174.441 175.800 -0.635 0.000 1.105 197 F CA -1.095 56.644 58.000 -0.436 0.000 1.087 197 F CB 0.344 39.156 39.000 -0.313 0.000 1.143 197 F HN 0.295 nan 8.300 nan 0.000 0.491 198 F N 3.668 123.223 119.950 -0.659 0.000 2.518 198 F HA 0.435 4.961 4.527 -0.001 0.000 0.323 198 F C 0.061 175.409 175.800 -0.754 0.000 1.129 198 F CA -0.693 56.977 58.000 -0.550 0.000 0.920 198 F CB 1.829 40.624 39.000 -0.342 0.000 1.160 198 F HN 0.474 nan 8.300 nan 0.000 0.440 199 S N 1.727 117.244 115.700 -0.305 0.000 2.722 199 S HA 0.458 4.927 4.470 -0.002 0.000 0.292 199 S C -0.877 173.845 174.600 0.203 0.000 1.135 199 S CA -0.762 57.349 58.200 -0.147 0.000 1.003 199 S CB 1.133 64.228 63.200 -0.174 0.000 1.067 199 S HN 0.554 nan 8.310 nan 0.000 0.546 200 Y N 0.928 121.260 120.300 0.054 0.000 2.717 200 Y HA 0.336 4.885 4.550 -0.002 0.000 0.330 200 Y C 0.865 176.729 175.900 -0.060 0.000 1.217 200 Y CA 0.504 58.561 58.100 -0.070 0.000 1.506 200 Y CB 0.237 38.652 38.460 -0.074 0.000 1.268 200 Y HN 0.843 nan 8.280 nan 0.000 0.561 201 A N 3.812 126.156 122.820 -0.793 0.000 2.074 201 A HA 0.662 4.981 4.320 -0.002 0.000 0.200 201 A C 0.787 177.908 177.584 -0.771 0.000 1.335 201 A CA 0.689 52.397 52.037 -0.550 0.000 0.922 201 A CB -0.188 18.669 19.000 -0.237 0.000 0.972 201 A HN 1.221 nan 8.150 nan 0.000 0.475 202 G N -0.982 107.119 108.800 -1.165 0.000 2.315 202 G HA2 0.454 4.413 3.960 -0.002 0.000 0.294 202 G HA3 0.454 4.413 3.960 -0.002 0.000 0.294 202 G C -1.514 173.286 174.900 -0.165 0.000 1.300 202 G CA -0.603 44.132 45.100 -0.608 0.000 0.843 202 G HN 0.212 nan 8.290 nan 0.000 0.527 203 K N -0.873 119.623 120.400 0.160 0.000 2.349 203 K HA 0.420 4.739 4.320 -0.002 0.000 0.243 203 K C 0.649 177.469 176.600 0.366 0.000 1.058 203 K CA -0.638 55.791 56.287 0.237 0.000 0.871 203 K CB 1.258 33.885 32.500 0.212 0.000 1.337 203 K HN 0.490 nan 8.250 nan 0.000 0.469 204 N N -0.104 118.799 118.700 0.337 0.000 2.353 204 N HA 0.041 4.780 4.740 -0.002 0.000 0.185 204 N C 0.939 176.574 175.510 0.208 0.000 1.098 204 N CA 0.937 54.199 53.050 0.354 0.000 0.872 204 N CB 0.637 39.331 38.487 0.344 0.000 0.970 204 N HN 0.850 nan 8.380 nan 0.000 0.467 205 G N -0.410 108.470 108.800 0.135 0.000 2.268 205 G HA2 -0.260 3.700 3.960 -0.002 0.000 0.240 205 G HA3 -0.260 3.700 3.960 -0.002 0.000 0.240 205 G C -0.240 174.624 174.900 -0.059 0.000 1.010 205 G CA 0.123 45.231 45.100 0.013 0.000 0.618 205 G HN 0.590 nan 8.290 nan 0.000 0.516 206 H N 1.522 120.605 119.070 0.021 0.000 2.803 206 H HA 0.503 5.058 4.556 -0.001 0.000 0.330 206 H C 0.983 176.312 175.328 0.002 0.000 1.057 206 H CA 0.315 56.366 56.048 0.005 0.000 1.458 206 H CB 1.202 30.968 29.762 0.008 0.000 1.470 206 H HN 0.598 nan 8.280 nan 0.000 0.560 207 A N 4.319 127.172 122.820 0.055 0.000 2.477 207 A HA 0.143 4.462 4.320 -0.002 0.000 0.246 207 A C -0.291 177.313 177.584 0.032 0.000 1.078 207 A CA -0.472 51.537 52.037 -0.047 0.000 0.770 207 A CB -0.382 18.557 19.000 -0.102 0.000 1.011 207 A HN 0.652 nan 8.150 nan 0.000 0.494 208 Y N 0.615 120.947 120.300 0.053 0.000 2.336 208 Y HA 0.681 5.230 4.550 -0.002 0.000 0.331 208 Y C 0.226 176.150 175.900 0.040 0.000 1.211 208 Y CA -1.129 57.003 58.100 0.054 0.000 1.346 208 Y CB 0.483 38.977 38.460 0.057 0.000 1.271 208 Y HN 0.643 nan 8.280 nan 0.000 0.538 209 R N 0.841 121.533 120.500 0.320 0.000 2.740 209 R HA 0.460 4.799 4.340 -0.002 0.000 0.282 209 R C -0.853 175.543 176.300 0.160 0.000 0.969 209 R CA -0.995 55.233 56.100 0.213 0.000 0.918 209 R CB 1.900 32.259 30.300 0.099 0.000 1.175 209 R HN 0.837 nan 8.270 nan 0.000 0.464 210 S N 2.863 118.631 115.700 0.113 0.000 2.405 210 S HA 0.076 4.545 4.470 -0.002 0.000 0.291 210 S C 1.309 175.915 174.600 0.010 0.000 1.137 210 S CA -0.454 57.778 58.200 0.054 0.000 1.061 210 S CB 0.116 63.343 63.200 0.044 0.000 1.001 210 S HN 0.531 nan 8.310 nan 0.000 0.507 211 I N 6.036 126.607 120.570 0.001 0.000 2.315 211 I HA -0.067 4.102 4.170 -0.002 0.000 0.251 211 I C 2.411 178.465 176.117 -0.104 0.000 1.125 211 I CA 1.669 62.904 61.300 -0.109 0.000 1.392 211 I CB -1.003 36.847 38.000 -0.250 0.000 1.065 211 I HN 0.838 nan 8.210 nan 0.000 0.424 212 G N 0.131 108.916 108.800 -0.025 0.000 2.545 212 G HA2 -0.280 3.679 3.960 -0.002 0.000 0.217 212 G HA3 -0.280 3.679 3.960 -0.002 0.000 0.217 212 G C 1.841 176.712 174.900 -0.047 0.000 1.218 212 G CA 0.683 45.767 45.100 -0.027 0.000 0.787 212 G HN 0.194 nan 8.290 nan 0.000 0.571 213 K N 0.189 120.573 120.400 -0.026 0.000 2.059 213 K HA -0.107 4.212 4.320 -0.002 0.000 0.212 213 K C 2.712 179.283 176.600 -0.049 0.000 1.050 213 K CA 1.213 57.486 56.287 -0.023 0.000 0.927 213 K CB -1.027 31.470 32.500 -0.004 0.000 0.714 213 K HN 0.276 nan 8.250 nan 0.000 0.447 214 V N 1.866 121.735 119.914 -0.075 0.000 2.252 214 V HA -0.270 3.849 4.120 -0.002 0.000 0.249 214 V C 2.496 178.505 176.094 -0.141 0.000 1.056 214 V CA 1.804 64.040 62.300 -0.106 0.000 1.022 214 V CB -0.521 31.218 31.823 -0.140 0.000 0.641 214 V HN 0.225 nan 8.190 nan 0.000 0.445 215 L N -0.911 120.188 121.223 -0.207 0.000 2.131 215 L HA -0.158 4.181 4.340 -0.002 0.000 0.210 215 L C 2.249 179.059 176.870 -0.101 0.000 1.092 215 L CA 1.401 56.094 54.840 -0.244 0.000 0.759 215 L CB -0.490 41.340 42.059 -0.382 0.000 0.903 215 L HN 0.300 nan 8.230 nan 0.000 0.435 216 I N -0.409 120.126 120.570 -0.060 0.000 2.193 216 I HA -0.221 3.948 4.170 -0.002 0.000 0.240 216 I C 1.277 177.389 176.117 -0.009 0.000 1.084 216 I CA 1.031 62.322 61.300 -0.015 0.000 1.365 216 I CB -0.376 37.621 38.000 -0.003 0.000 1.064 216 I HN 0.169 nan 8.210 nan 0.000 0.410 217 D N 1.200 121.589 120.400 -0.019 0.000 2.368 217 D HA -0.044 4.595 4.640 -0.002 0.000 0.250 217 D C 1.524 177.820 176.300 -0.007 0.000 1.142 217 D CA 0.614 54.608 54.000 -0.010 0.000 0.925 217 D CB -0.101 40.691 40.800 -0.013 0.000 0.896 217 D HN 0.382 nan 8.370 nan 0.000 0.525 218 R N -1.613 118.883 120.500 -0.006 0.000 2.544 218 R HA 0.214 4.553 4.340 -0.002 0.000 0.303 218 R C 1.228 177.553 176.300 0.041 0.000 0.939 218 R CA 0.411 56.519 56.100 0.012 0.000 1.102 218 R CB 1.170 31.468 30.300 -0.003 0.000 1.440 218 R HN 0.087 nan 8.270 nan 0.000 0.532 219 G N 1.453 110.276 108.800 0.038 0.000 2.184 219 G HA2 -0.293 3.666 3.960 -0.002 0.000 0.264 219 G HA3 -0.293 3.666 3.960 -0.002 0.000 0.264 219 G C 0.783 175.745 174.900 0.102 0.000 0.975 219 G CA 0.618 45.755 45.100 0.062 0.000 0.642 219 G HN 0.264 nan 8.290 nan 0.000 0.536 220 E N -0.648 119.621 120.200 0.114 0.000 2.153 220 E HA 0.064 4.413 4.350 -0.002 0.000 0.194 220 E C 1.096 177.839 176.600 0.238 0.000 0.988 220 E CA 1.390 57.925 56.400 0.225 0.000 0.811 220 E CB 0.108 29.953 29.700 0.241 0.000 0.746 220 E HN 0.501 nan 8.360 nan 0.000 0.466 221 V N 1.393 121.388 119.914 0.135 0.000 2.760 221 V HA 0.186 4.305 4.120 -0.002 0.000 0.309 221 V C -0.068 176.086 176.094 0.099 0.000 1.077 221 V CA -0.984 61.409 62.300 0.156 0.000 0.910 221 V CB 2.565 34.479 31.823 0.152 0.000 1.008 221 V HN -0.100 nan 8.190 nan 0.000 0.424 222 K N 2.196 122.656 120.400 0.100 0.000 2.326 222 K HA 0.173 4.492 4.320 -0.002 0.000 0.275 222 K C 1.059 177.691 176.600 0.054 0.000 1.018 222 K CA -0.240 56.084 56.287 0.062 0.000 0.962 222 K CB 1.130 33.657 32.500 0.044 0.000 0.953 222 K HN 0.609 nan 8.250 nan 0.000 0.475 223 K N 2.608 123.030 120.400 0.036 0.000 2.089 223 K HA -0.225 4.094 4.320 -0.002 0.000 0.210 223 K C 1.402 178.022 176.600 0.033 0.000 1.048 223 K CA 2.070 58.375 56.287 0.031 0.000 0.926 223 K CB 0.181 32.693 32.500 0.021 0.000 0.714 223 K HN 0.654 nan 8.250 nan 0.000 0.448 224 E N -0.977 119.238 120.200 0.026 0.000 2.489 224 E HA -0.082 4.267 4.350 -0.002 0.000 0.193 224 E C 0.238 176.849 176.600 0.019 0.000 1.057 224 E CA 0.482 56.891 56.400 0.016 0.000 0.866 224 E CB 0.336 30.037 29.700 0.002 0.000 0.916 224 E HN 0.306 nan 8.360 nan 0.000 0.500 225 D N 0.823 121.250 120.400 0.045 0.000 2.431 225 D HA 0.084 4.723 4.640 -0.002 0.000 0.213 225 D C 0.022 176.403 176.300 0.135 0.000 1.130 225 D CA -0.227 53.819 54.000 0.077 0.000 0.834 225 D CB 0.352 41.197 40.800 0.076 0.000 0.985 225 D HN 0.170 nan 8.370 nan 0.000 0.504 226 M N 2.042 121.708 119.600 0.109 0.000 2.219 226 M HA 0.176 4.655 4.480 -0.002 0.000 0.353 226 M C -0.144 176.230 176.300 0.124 0.000 1.304 226 M CA -0.160 55.210 55.300 0.117 0.000 1.115 226 M CB 0.327 32.973 32.600 0.075 0.000 1.664 226 M HN -0.041 nan 8.290 nan 0.000 0.459 227 S N 4.794 120.581 115.700 0.147 0.000 2.611 227 S HA 0.363 4.832 4.470 -0.002 0.000 0.270 227 S C 0.355 175.050 174.600 0.159 0.000 1.131 227 S CA -0.910 57.378 58.200 0.146 0.000 0.826 227 S CB 0.517 63.827 63.200 0.183 0.000 1.095 227 S HN 0.654 nan 8.310 nan 0.000 0.461 228 M N 1.283 120.962 119.600 0.131 0.000 2.106 228 M HA -0.100 4.379 4.480 -0.002 0.000 0.259 228 M C 2.184 178.606 176.300 0.203 0.000 1.068 228 M CA 1.800 57.181 55.300 0.135 0.000 1.100 228 M CB -1.821 30.823 32.600 0.074 0.000 1.351 228 M HN 0.776 nan 8.290 nan 0.000 0.404 229 Q N -0.140 119.808 119.800 0.247 0.000 2.077 229 Q HA -0.133 4.206 4.340 -0.002 0.000 0.206 229 Q C 2.240 178.467 176.000 0.377 0.000 0.989 229 Q CA 2.202 58.200 55.803 0.325 0.000 0.853 229 Q CB -0.812 28.139 28.738 0.355 0.000 0.907 229 Q HN 0.613 nan 8.270 nan 0.000 0.418 230 A N 0.459 123.515 122.820 0.392 0.000 1.933 230 A HA -0.156 4.163 4.320 -0.002 0.000 0.218 230 A C 2.175 179.975 177.584 0.360 0.000 1.175 230 A CA 1.252 53.566 52.037 0.462 0.000 0.628 230 A CB -0.658 18.592 19.000 0.416 0.000 0.814 230 A HN 0.360 nan 8.150 nan 0.000 0.444 231 I N -1.187 119.544 120.570 0.268 0.000 2.315 231 I HA -0.218 3.951 4.170 -0.002 0.000 0.248 231 I C 2.661 178.937 176.117 0.266 0.000 1.117 231 I CA 1.438 62.872 61.300 0.223 0.000 1.404 231 I CB -0.305 37.808 38.000 0.187 0.000 1.071 231 I HN 0.373 nan 8.210 nan 0.000 0.419 232 R N 0.332 120.983 120.500 0.251 0.000 2.070 232 R HA -0.258 4.081 4.340 -0.002 0.000 0.233 232 R C 2.516 178.907 176.300 0.151 0.000 1.137 232 R CA 1.983 58.207 56.100 0.207 0.000 0.945 232 R CB -0.389 30.040 30.300 0.216 0.000 0.845 232 R HN 0.338 nan 8.270 nan 0.000 0.430 233 H N -0.892 118.192 119.070 0.023 0.000 2.352 233 H HA -0.205 4.350 4.556 -0.001 0.000 0.299 233 H C 1.685 176.943 175.328 -0.116 0.000 1.097 233 H CA 2.446 58.350 56.048 -0.241 0.000 1.311 233 H CB -0.496 28.782 29.762 -0.807 0.000 1.377 233 H HN 0.419 nan 8.280 nan 0.000 0.504 234 W N 1.140 122.386 121.300 -0.089 0.000 2.335 234 W HA -0.157 4.503 4.660 0.000 0.000 0.311 234 W C 2.574 179.053 176.519 -0.067 0.000 1.213 234 W CA 2.281 59.586 57.345 -0.067 0.000 1.274 234 W CB -0.757 28.667 29.460 -0.060 0.000 1.148 234 W HN 0.268 nan 8.180 nan 0.000 0.498 235 G N 0.185 109.163 108.800 0.297 0.000 2.587 235 G HA2 -0.366 3.593 3.960 -0.002 0.000 0.217 235 G HA3 -0.366 3.593 3.960 -0.002 0.000 0.217 235 G C 1.185 176.040 174.900 -0.075 0.000 1.240 235 G CA 1.367 46.557 45.100 0.149 0.000 0.794 235 G HN 0.393 nan 8.290 nan 0.000 0.580 236 E N -0.078 120.049 120.200 -0.120 0.000 2.208 236 E HA -0.174 4.175 4.350 -0.002 0.000 0.202 236 E C 2.516 178.948 176.600 -0.280 0.000 1.014 236 E CA 1.575 57.860 56.400 -0.193 0.000 0.819 236 E CB -0.175 29.398 29.700 -0.210 0.000 0.735 236 E HN 0.617 nan 8.360 nan 0.000 0.469 237 T N -2.298 112.025 114.554 -0.384 0.000 3.163 237 T HA 0.106 4.455 4.350 -0.002 0.000 0.252 237 T C 0.017 174.387 174.700 -0.549 0.000 1.056 237 T CA -0.167 61.665 62.100 -0.447 0.000 0.947 237 T CB 0.022 68.560 68.868 -0.550 0.000 1.016 237 T HN 0.018 nan 8.240 nan 0.000 0.554 238 H N 0.942 119.711 119.070 -0.502 0.000 2.855 238 H HA 0.660 5.216 4.556 -0.001 0.000 0.363 238 H C 0.069 175.227 175.328 -0.283 0.000 1.185 238 H CA -0.597 55.157 56.048 -0.490 0.000 1.174 238 H CB 1.637 30.880 29.762 -0.865 0.000 1.857 238 H HN 0.233 nan 8.280 nan 0.000 0.565 239 S N -0.082 115.565 115.700 -0.088 0.000 2.614 239 S HA 0.049 4.518 4.470 -0.002 0.000 0.265 239 S C 1.193 175.776 174.600 -0.029 0.000 1.303 239 S CA -0.604 57.560 58.200 -0.059 0.000 1.000 239 S CB 1.154 64.329 63.200 -0.042 0.000 0.935 239 S HN 0.728 nan 8.310 nan 0.000 0.551 240 E N 1.161 121.346 120.200 -0.026 0.000 2.085 240 E HA -0.180 4.169 4.350 -0.002 0.000 0.194 240 E C 2.271 178.871 176.600 0.000 0.000 0.994 240 E CA 1.622 58.008 56.400 -0.023 0.000 0.801 240 E CB -0.781 28.927 29.700 0.014 0.000 0.743 240 E HN 0.818 nan 8.360 nan 0.000 0.453 241 A N 1.121 123.952 122.820 0.017 0.000 1.877 241 A HA -0.216 4.103 4.320 -0.002 0.000 0.216 241 A C 2.032 179.650 177.584 0.057 0.000 1.186 241 A CA 1.753 53.810 52.037 0.033 0.000 0.620 241 A CB -0.531 18.488 19.000 0.031 0.000 0.822 241 A HN 0.265 nan 8.150 nan 0.000 0.443 242 E N -0.547 119.695 120.200 0.070 0.000 2.110 242 E HA -0.114 4.235 4.350 -0.002 0.000 0.193 242 E C 1.967 178.692 176.600 0.208 0.000 0.988 242 E CA 1.198 57.680 56.400 0.138 0.000 0.804 242 E CB -0.214 29.570 29.700 0.139 0.000 0.745 242 E HN 0.411 nan 8.360 nan 0.000 0.458 243 V N 0.873 120.878 119.914 0.151 0.000 2.283 243 V HA -0.226 3.893 4.120 -0.002 0.000 0.243 243 V C 2.403 178.539 176.094 0.069 0.000 1.039 243 V CA 1.656 64.059 62.300 0.170 0.000 1.016 243 V CB -0.421 31.447 31.823 0.075 0.000 0.650 243 V HN 0.191 nan 8.190 nan 0.000 0.449 244 R N -0.133 120.380 120.500 0.022 0.000 2.080 244 R HA -0.228 4.111 4.340 -0.002 0.000 0.236 244 R C 2.477 178.828 176.300 0.086 0.000 1.137 244 R CA 1.995 58.110 56.100 0.025 0.000 0.943 244 R CB -0.425 29.866 30.300 -0.016 0.000 0.846 244 R HN 0.513 nan 8.270 nan 0.000 0.431 245 E N 0.929 121.172 120.200 0.073 0.000 2.065 245 E HA -0.256 4.093 4.350 -0.002 0.000 0.201 245 E C 1.984 178.598 176.600 0.024 0.000 1.016 245 E CA 1.783 58.220 56.400 0.062 0.000 0.818 245 E CB -0.311 29.431 29.700 0.070 0.000 0.749 245 E HN 0.318 nan 8.360 nan 0.000 0.453 246 L N 0.354 121.579 121.223 0.003 0.000 2.017 246 L HA -0.168 4.171 4.340 -0.002 0.000 0.208 246 L C 2.491 179.268 176.870 -0.154 0.000 1.073 246 L CA 1.321 56.088 54.840 -0.121 0.000 0.745 246 L CB -0.536 41.361 42.059 -0.270 0.000 0.894 246 L HN 0.132 nan 8.230 nan 0.000 0.432 247 L N -0.104 121.054 121.223 -0.109 0.000 2.131 247 L HA -0.156 4.183 4.340 -0.002 0.000 0.210 247 L C 2.493 179.338 176.870 -0.041 0.000 1.092 247 L CA 1.556 56.311 54.840 -0.141 0.000 0.759 247 L CB -0.913 41.146 42.059 -0.001 0.000 0.903 247 L HN 0.399 nan 8.230 nan 0.000 0.435 248 E N -1.052 119.174 120.200 0.043 0.000 2.268 248 E HA -0.207 4.142 4.350 -0.002 0.000 0.195 248 E C 1.870 178.447 176.600 -0.037 0.000 0.995 248 E CA 0.343 56.752 56.400 0.016 0.000 0.836 248 E CB -0.033 29.709 29.700 0.070 0.000 0.763 248 E HN 0.492 nan 8.360 nan 0.000 0.491 249 Q N 0.572 120.341 119.800 -0.051 0.000 2.376 249 Q HA -0.101 4.238 4.340 -0.002 0.000 0.211 249 Q C 0.685 176.661 176.000 -0.041 0.000 0.986 249 Q CA 0.724 56.495 55.803 -0.053 0.000 0.886 249 Q CB -0.412 28.279 28.738 -0.078 0.000 0.927 249 Q HN 0.300 nan 8.270 nan 0.000 0.457 250 N N 0.354 119.025 118.700 -0.048 0.000 2.479 250 N HA 0.115 4.854 4.740 -0.002 0.000 0.261 250 N C -2.305 173.206 175.510 0.001 0.000 0.979 250 N CA -1.693 51.361 53.050 0.007 0.000 0.930 250 N CB 2.008 40.513 38.487 0.030 0.000 1.172 250 N HN -0.207 nan 8.380 nan 0.000 0.499 251 P HA 0.024 nan 4.420 nan 0.000 0.240 251 P C 0.601 177.884 177.300 -0.028 0.000 1.190 251 P CA 0.197 63.249 63.100 -0.081 0.000 0.781 251 P CB 0.346 31.994 31.700 -0.087 0.000 0.931 252 S N -0.395 115.371 115.700 0.110 0.000 2.593 252 S HA 0.426 4.895 4.470 -0.002 0.000 0.269 252 S C -0.811 173.911 174.600 0.205 0.000 1.334 252 S CA -0.169 58.139 58.200 0.181 0.000 1.015 252 S CB -0.236 63.114 63.200 0.250 0.000 0.912 252 S HN -0.018 nan 8.310 nan 0.000 0.541 253 F N 2.427 122.335 119.950 -0.070 0.000 2.628 253 F HA 0.525 5.050 4.527 -0.002 0.000 0.309 253 F C -0.969 174.600 175.800 -0.384 0.000 1.108 253 F CA -0.675 57.183 58.000 -0.237 0.000 0.971 253 F CB 1.325 40.102 39.000 -0.372 0.000 1.279 253 F HN 0.381 nan 8.300 nan 0.000 0.441 254 V N 5.087 124.477 119.914 -0.873 0.000 2.612 254 V HA 0.502 4.621 4.120 -0.002 0.000 0.301 254 V C -0.691 174.624 176.094 -1.298 0.000 1.046 254 V CA -0.580 61.216 62.300 -0.839 0.000 0.946 254 V CB 1.700 33.127 31.823 -0.660 0.000 1.003 254 V HN 0.565 nan 8.190 nan 0.000 0.459 255 F N 2.322 121.863 119.950 -0.682 0.000 2.579 255 F HA 0.801 5.327 4.527 -0.001 0.000 0.324 255 F C -0.376 174.900 175.800 -0.874 0.000 1.058 255 F CA -0.585 57.093 58.000 -0.536 0.000 0.944 255 F CB 1.701 40.554 39.000 -0.246 0.000 1.245 255 F HN 0.273 nan 8.300 nan 0.000 0.477 256 F N 0.034 120.011 119.950 0.046 0.000 2.664 256 F HA 0.693 5.219 4.527 -0.002 0.000 0.329 256 F C -0.803 175.016 175.800 0.031 0.000 1.090 256 F CA -1.189 56.794 58.000 -0.028 0.000 0.978 256 F CB 2.192 41.151 39.000 -0.068 0.000 1.378 256 F HN 0.314 nan 8.300 nan 0.000 0.495 257 K N 0.211 120.794 120.400 0.305 0.000 2.508 257 K HA 0.612 4.931 4.320 -0.002 0.000 0.260 257 K C -3.399 173.427 176.600 0.377 0.000 0.949 257 K CA -2.108 54.340 56.287 0.269 0.000 0.834 257 K CB 2.274 34.848 32.500 0.123 0.000 1.365 257 K HN 0.112 nan 8.250 nan 0.000 0.437 258 P HA 0.022 nan 4.420 nan 0.000 0.271 258 P C -1.214 176.083 177.300 -0.006 0.000 1.218 258 P CA -0.028 63.128 63.100 0.092 0.000 0.780 258 P CB 1.066 32.836 31.700 0.116 0.000 0.901 259 Q N 1.236 120.973 119.800 -0.105 0.000 2.389 259 Q HA 0.421 4.760 4.340 -0.002 0.000 0.277 259 Q C -0.793 175.261 176.000 0.090 0.000 1.082 259 Q CA -0.656 55.148 55.803 0.002 0.000 0.810 259 Q CB 1.675 30.391 28.738 -0.036 0.000 1.374 259 Q HN 0.490 nan 8.270 nan 0.000 0.422 260 S N 2.257 118.027 115.700 0.116 0.000 2.549 260 S HA 0.274 4.743 4.470 -0.002 0.000 0.283 260 S C -0.078 174.655 174.600 0.221 0.000 1.320 260 S CA -0.636 57.654 58.200 0.149 0.000 1.058 260 S CB 0.104 63.369 63.200 0.109 0.000 0.882 260 S HN 0.549 nan 8.310 nan 0.000 0.498 261 F N 2.459 122.463 119.950 0.090 0.000 2.471 261 F HA 0.494 5.020 4.527 -0.002 0.000 0.353 261 F C 0.154 175.960 175.800 0.009 0.000 1.113 261 F CA 0.020 58.060 58.000 0.066 0.000 1.262 261 F CB 0.097 39.140 39.000 0.072 0.000 1.146 261 F HN 0.886 nan 8.300 nan 0.000 0.578 262 A N 6.930 129.117 122.820 -1.056 0.000 2.427 262 A HA 0.592 4.911 4.320 -0.002 0.000 0.298 262 A C -2.791 174.147 177.584 -1.077 0.000 1.036 262 A CA -1.655 49.898 52.037 -0.807 0.000 0.701 262 A CB 0.802 19.576 19.000 -0.376 0.000 1.250 262 A HN 0.582 nan 8.150 nan 0.000 0.412 263 P HA 0.122 nan 4.420 nan 0.000 0.264 263 P C -0.019 177.053 177.300 -0.381 0.000 1.183 263 P CA 0.180 63.011 63.100 -0.447 0.000 0.763 263 P CB 0.477 32.044 31.700 -0.222 0.000 0.807 264 V N 4.652 124.374 119.914 -0.319 0.000 2.450 264 V HA -0.017 4.102 4.120 -0.002 0.000 0.281 264 V C 1.082 177.014 176.094 -0.270 0.000 1.019 264 V CA 0.592 62.733 62.300 -0.265 0.000 1.062 264 V CB -0.780 30.910 31.823 -0.222 0.000 0.979 264 V HN 0.483 nan 8.190 nan 0.000 0.477 265 K N 3.448 123.716 120.400 -0.220 0.000 2.156 265 K HA 0.679 4.998 4.320 -0.002 0.000 0.250 265 K C 0.525 177.032 176.600 -0.154 0.000 0.955 265 K CA -0.441 55.731 56.287 -0.191 0.000 0.855 265 K CB 2.044 34.457 32.500 -0.144 0.000 1.101 265 K HN 0.755 nan 8.250 nan 0.000 0.434 266 G N -0.153 108.568 108.800 -0.132 0.000 2.532 266 G HA2 0.365 4.324 3.960 -0.002 0.000 0.291 266 G HA3 0.365 4.324 3.960 -0.002 0.000 0.291 266 G C 0.761 175.635 174.900 -0.044 0.000 1.349 266 G CA -0.190 44.866 45.100 -0.073 0.000 1.038 266 G HN 0.598 nan 8.290 nan 0.000 0.518 267 A N -0.491 122.314 122.820 -0.025 0.000 1.978 267 A HA -0.057 4.262 4.320 -0.002 0.000 0.220 267 A C 2.409 179.985 177.584 -0.013 0.000 1.170 267 A CA 2.572 54.597 52.037 -0.020 0.000 0.636 267 A CB -0.686 18.303 19.000 -0.018 0.000 0.810 267 A HN 1.205 nan 8.150 nan 0.000 0.448 268 S N -1.841 113.855 115.700 -0.007 0.000 2.650 268 S HA 0.436 4.905 4.470 -0.002 0.000 0.219 268 S C 1.019 175.614 174.600 -0.007 0.000 0.960 268 S CA 0.987 59.189 58.200 0.003 0.000 0.925 268 S CB -0.345 62.869 63.200 0.022 0.000 0.775 268 S HN 1.997 nan 8.310 nan 0.000 0.525 269 A N -0.540 122.264 122.820 -0.027 0.000 2.905 269 A HA -0.112 4.207 4.320 -0.002 0.000 0.260 269 A C 0.218 177.769 177.584 -0.056 0.000 1.398 269 A CA 0.742 52.754 52.037 -0.041 0.000 0.840 269 A CB -2.488 16.497 19.000 -0.025 0.000 1.059 269 A HN 0.787 nan 8.150 nan 0.000 0.647 270 V N 0.373 120.249 119.914 -0.064 0.000 2.398 270 V HA 0.447 4.566 4.120 -0.002 0.000 0.286 270 V C -2.120 173.874 176.094 -0.167 0.000 1.026 270 V CA -1.773 60.477 62.300 -0.084 0.000 0.868 270 V CB 1.556 33.358 31.823 -0.036 0.000 0.982 270 V HN 0.270 nan 8.190 nan 0.000 0.443 271 P HA 0.070 nan 4.420 nan 0.000 0.260 271 P C -0.462 176.635 177.300 -0.339 0.000 1.185 271 P CA 0.397 63.244 63.100 -0.423 0.000 0.763 271 P CB 0.254 31.462 31.700 -0.821 0.000 0.776 272 L N 3.455 124.519 121.223 -0.265 0.000 2.350 272 L HA 0.368 4.707 4.340 -0.002 0.000 0.275 272 L C 0.248 177.130 176.870 0.019 0.000 1.099 272 L CA -0.769 53.968 54.840 -0.171 0.000 0.808 272 L CB 0.883 42.669 42.059 -0.454 0.000 1.149 272 L HN 0.074 nan 8.230 nan 0.000 0.442 273 V N 1.490 121.483 119.914 0.131 0.000 2.417 273 V HA 0.356 4.475 4.120 -0.002 0.000 0.291 273 V C 0.739 176.948 176.094 0.192 0.000 1.024 273 V CA -0.720 61.679 62.300 0.165 0.000 0.861 273 V CB 1.534 33.430 31.823 0.122 0.000 0.985 273 V HN 0.911 nan 8.190 nan 0.000 0.436 274 G N 3.773 112.637 108.800 0.107 0.000 2.178 274 G HA2 0.160 4.119 3.960 -0.002 0.000 0.244 274 G HA3 0.160 4.119 3.960 -0.002 0.000 0.244 274 G C 0.730 175.612 174.900 -0.029 0.000 1.213 274 G CA 0.129 45.186 45.100 -0.072 0.000 0.912 274 G HN 0.934 nan 8.290 nan 0.000 0.474 275 R N 0.031 120.497 120.500 -0.055 0.000 4.000 275 R HA -0.294 4.045 4.340 -0.002 0.000 0.348 275 R C 1.435 177.764 176.300 0.047 0.000 1.204 275 R CA 1.226 57.316 56.100 -0.018 0.000 0.987 275 R CB -1.570 28.701 30.300 -0.049 0.000 1.446 275 R HN 0.816 nan 8.270 nan 0.000 0.555 276 A N 0.009 122.883 122.820 0.089 0.000 2.470 276 A HA 0.347 4.666 4.320 -0.002 0.000 0.251 276 A C 0.132 177.801 177.584 0.142 0.000 1.245 276 A CA 0.498 52.615 52.037 0.133 0.000 0.932 276 A CB 0.565 19.642 19.000 0.129 0.000 1.037 276 A HN 0.261 nan 8.150 nan 0.000 0.522 277 S N -0.608 115.179 115.700 0.146 0.000 2.541 277 S HA 0.712 5.181 4.470 -0.002 0.000 0.271 277 S C -0.610 174.105 174.600 0.193 0.000 1.133 277 S CA -0.130 58.162 58.200 0.152 0.000 0.876 277 S CB 1.449 64.726 63.200 0.129 0.000 1.105 277 S HN 1.212 nan 8.310 nan 0.000 0.470 278 V N -1.419 118.615 119.914 0.199 0.000 3.126 278 V HA 1.047 5.166 4.120 -0.002 0.000 0.314 278 V C -0.127 176.155 176.094 0.314 0.000 1.138 278 V CA -1.063 61.408 62.300 0.285 0.000 1.034 278 V CB 1.174 33.125 31.823 0.213 0.000 1.075 278 V HN 1.517 nan 8.190 nan 0.000 0.442 279 A N 1.630 124.670 122.820 0.367 0.000 2.317 279 A HA 0.960 5.279 4.320 -0.002 0.000 0.327 279 A C 0.061 177.769 177.584 0.207 0.000 1.178 279 A CA 0.157 52.317 52.037 0.206 0.000 0.817 279 A CB 1.017 20.037 19.000 0.033 0.000 1.189 279 A HN 2.215 nan 8.150 nan 0.000 0.489 280 S N 1.061 116.849 115.700 0.147 0.000 2.596 280 S HA 0.503 4.972 4.470 -0.002 0.000 0.270 280 S C -1.389 173.225 174.600 0.023 0.000 1.155 280 S CA -0.733 57.545 58.200 0.129 0.000 0.827 280 S CB 1.609 65.017 63.200 0.347 0.000 1.130 280 S HN 0.674 nan 8.310 nan 0.000 0.467 281 D N 0.613 120.988 120.400 -0.043 0.000 2.358 281 D HA 0.245 4.884 4.640 -0.002 0.000 0.258 281 D C 1.241 177.543 176.300 0.002 0.000 1.223 281 D CA -0.163 53.813 54.000 -0.039 0.000 0.886 281 D CB 0.720 41.477 40.800 -0.071 0.000 1.120 281 D HN 0.550 nan 8.370 nan 0.000 0.482 282 R N 1.835 122.339 120.500 0.006 0.000 2.127 282 R HA -0.127 4.212 4.340 -0.002 0.000 0.238 282 R C 1.885 178.194 176.300 0.014 0.000 1.134 282 R CA 1.474 57.584 56.100 0.017 0.000 0.975 282 R CB -0.132 30.173 30.300 0.008 0.000 0.865 282 R HN 0.517 nan 8.270 nan 0.000 0.447 283 S N -0.306 115.397 115.700 0.005 0.000 2.561 283 S HA 0.043 4.512 4.470 -0.002 0.000 0.225 283 S C 1.674 176.287 174.600 0.022 0.000 0.977 283 S CA 0.324 58.527 58.200 0.006 0.000 0.926 283 S CB 0.067 63.266 63.200 -0.002 0.000 0.769 283 S HN 0.117 nan 8.310 nan 0.000 0.533 284 I N -0.203 120.388 120.570 0.035 0.000 3.366 284 I HA 0.413 4.582 4.170 -0.002 0.000 0.267 284 I C -0.057 176.133 176.117 0.121 0.000 1.149 284 I CA 0.315 61.670 61.300 0.091 0.000 1.436 284 I CB -0.544 37.492 38.000 0.061 0.000 1.379 284 I HN 0.209 nan 8.210 nan 0.000 0.460 285 I N 3.257 123.891 120.570 0.108 0.000 2.502 285 I HA 0.338 4.507 4.170 -0.002 0.000 0.276 285 I C -2.501 173.680 176.117 0.105 0.000 1.057 285 I CA -1.826 59.562 61.300 0.145 0.000 1.163 285 I CB 0.888 39.070 38.000 0.304 0.000 1.288 285 I HN -0.140 nan 8.210 nan 0.000 0.479 286 P HA 0.093 nan 4.420 nan 0.000 0.267 286 P C -2.438 174.904 177.300 0.069 0.000 1.200 286 P CA -0.915 62.211 63.100 0.042 0.000 0.772 286 P CB -0.266 31.438 31.700 0.008 0.000 0.855 287 P HA 0.005 nan 4.420 nan 0.000 0.264 287 P C 1.013 178.372 177.300 0.098 0.000 1.183 287 P CA 1.523 64.673 63.100 0.084 0.000 0.763 287 P CB -0.019 31.718 31.700 0.063 0.000 0.807 288 G N 1.390 110.275 108.800 0.141 0.000 2.194 288 G HA2 -0.213 3.746 3.960 -0.002 0.000 0.236 288 G HA3 -0.213 3.746 3.960 -0.002 0.000 0.236 288 G C 0.302 175.328 174.900 0.210 0.000 0.987 288 G CA -0.019 45.205 45.100 0.207 0.000 0.635 288 G HN 0.596 nan 8.290 nan 0.000 0.520 289 T N 2.348 116.995 114.554 0.154 0.000 2.928 289 T HA 0.451 4.800 4.350 -0.002 0.000 0.305 289 T C 0.593 175.426 174.700 0.222 0.000 1.035 289 T CA 1.031 63.215 62.100 0.140 0.000 1.145 289 T CB 1.141 70.080 68.868 0.118 0.000 0.963 289 T HN 0.241 nan 8.240 nan 0.000 0.545 290 T N 4.652 119.350 114.554 0.240 0.000 2.806 290 T HA 0.524 4.873 4.350 -0.002 0.000 0.290 290 T C -0.057 174.790 174.700 0.245 0.000 0.966 290 T CA -0.523 61.776 62.100 0.331 0.000 1.060 290 T CB 0.219 69.335 68.868 0.413 0.000 0.927 290 T HN 0.315 nan 8.240 nan 0.000 0.485 291 L N 3.472 124.831 121.223 0.227 0.000 2.365 291 L HA 0.624 4.963 4.340 -0.002 0.000 0.273 291 L C -0.891 176.097 176.870 0.196 0.000 1.000 291 L CA -1.183 53.763 54.840 0.178 0.000 0.819 291 L CB 1.882 43.962 42.059 0.035 0.000 1.284 291 L HN 0.386 nan 8.230 nan 0.000 0.418 292 L N 3.125 124.511 121.223 0.272 0.000 2.280 292 L HA 0.827 5.166 4.340 -0.002 0.000 0.287 292 L C -0.377 176.752 176.870 0.432 0.000 1.023 292 L CA -0.000 55.029 54.840 0.315 0.000 0.819 292 L CB 1.257 43.517 42.059 0.334 0.000 1.212 292 L HN 0.696 nan 8.230 nan 0.000 0.420 293 A N 4.400 127.414 122.820 0.324 0.000 2.371 293 A HA 0.687 5.006 4.320 -0.002 0.000 0.311 293 A C -0.814 176.939 177.584 0.282 0.000 1.068 293 A CA -0.657 51.576 52.037 0.327 0.000 0.744 293 A CB 1.018 20.168 19.000 0.250 0.000 1.239 293 A HN 0.617 nan 8.150 nan 0.000 0.435 294 E N 1.914 122.305 120.200 0.317 0.000 2.044 294 E HA 0.329 4.678 4.350 -0.002 0.000 0.282 294 E C -0.917 175.774 176.600 0.152 0.000 1.031 294 E CA -0.170 56.364 56.400 0.224 0.000 0.824 294 E CB 1.443 31.243 29.700 0.166 0.000 1.076 294 E HN 0.348 nan 8.360 nan 0.000 0.395 295 V N 6.290 126.230 119.914 0.045 0.000 2.383 295 V HA 0.213 4.332 4.120 -0.002 0.000 0.275 295 V C -1.986 174.105 176.094 -0.005 0.000 1.036 295 V CA -1.929 60.241 62.300 -0.217 0.000 0.889 295 V CB 1.337 32.956 31.823 -0.340 0.000 0.985 295 V HN 0.459 nan 8.190 nan 0.000 0.459 296 P HA 0.212 nan 4.420 nan 0.000 0.276 296 P C -0.550 176.694 177.300 -0.093 0.000 1.243 296 P CA -0.056 63.045 63.100 0.001 0.000 0.768 296 P CB 0.829 32.517 31.700 -0.020 0.000 0.856 297 L N 3.817 124.984 121.223 -0.093 0.000 2.418 297 L HA 0.388 4.727 4.340 -0.002 0.000 0.265 297 L C 0.714 177.481 176.870 -0.171 0.000 1.143 297 L CA -0.736 54.021 54.840 -0.139 0.000 0.809 297 L CB 0.352 42.328 42.059 -0.140 0.000 1.124 297 L HN 0.235 nan 8.230 nan 0.000 0.456 298 L N 1.090 122.199 121.223 -0.190 0.000 2.334 298 L HA 0.389 4.728 4.340 -0.002 0.000 0.273 298 L C -0.084 176.700 176.870 -0.143 0.000 1.013 298 L CA -0.944 53.772 54.840 -0.207 0.000 0.816 298 L CB 1.877 43.781 42.059 -0.258 0.000 1.278 298 L HN 0.518 nan 8.230 nan 0.000 0.431 299 D N 0.846 121.176 120.400 -0.117 0.000 2.341 299 D HA -0.097 4.542 4.640 -0.002 0.000 0.235 299 D C 0.819 177.086 176.300 -0.054 0.000 1.265 299 D CA 0.431 54.387 54.000 -0.073 0.000 0.888 299 D CB 0.642 41.429 40.800 -0.022 0.000 1.192 299 D HN 0.429 nan 8.370 nan 0.000 0.462 300 N N 0.374 119.040 118.700 -0.057 0.000 2.512 300 N HA -0.073 4.666 4.740 -0.002 0.000 0.183 300 N C 0.982 176.502 175.510 0.016 0.000 1.073 300 N CA 0.373 53.377 53.050 -0.077 0.000 0.911 300 N CB -0.049 38.363 38.487 -0.124 0.000 0.964 300 N HN 0.295 nan 8.380 nan 0.000 0.447 301 N N -0.552 118.188 118.700 0.067 0.000 2.354 301 N HA 0.036 4.775 4.740 -0.002 0.000 0.179 301 N C 0.807 176.492 175.510 0.291 0.000 1.021 301 N CA 1.142 54.296 53.050 0.174 0.000 0.887 301 N CB 0.074 38.656 38.487 0.158 0.000 0.974 301 N HN 0.243 nan 8.380 nan 0.000 0.437 302 G N -0.220 108.682 108.800 0.170 0.000 2.134 302 G HA2 -0.249 3.710 3.960 -0.002 0.000 0.209 302 G HA3 -0.249 3.710 3.960 -0.002 0.000 0.209 302 G C -0.018 174.832 174.900 -0.084 0.000 0.993 302 G CA -0.143 45.010 45.100 0.087 0.000 0.669 302 G HN 0.349 nan 8.290 nan 0.000 0.519 303 K N -0.052 120.372 120.400 0.041 0.000 2.138 303 K HA 0.595 4.914 4.320 -0.002 0.000 0.263 303 K C 0.180 176.801 176.600 0.036 0.000 0.965 303 K CA -1.168 55.199 56.287 0.132 0.000 0.868 303 K CB 0.716 33.314 32.500 0.164 0.000 1.083 303 K HN 0.093 nan 8.250 nan 0.000 0.443 304 F N 4.485 124.405 119.950 -0.051 0.000 2.612 304 F HA -0.070 4.456 4.527 -0.002 0.000 0.389 304 F C 0.915 176.655 175.800 -0.100 0.000 1.055 304 F CA 0.228 58.151 58.000 -0.129 0.000 1.232 304 F CB 0.345 39.347 39.000 0.003 0.000 1.044 304 F HN 0.634 nan 8.300 nan 0.000 0.560 305 N N 3.452 121.749 118.700 -0.672 0.000 2.203 305 N HA 0.219 4.958 4.740 -0.002 0.000 0.207 305 N C 1.096 176.131 175.510 -0.793 0.000 1.130 305 N CA 0.345 53.047 53.050 -0.580 0.000 0.861 305 N CB 0.397 38.690 38.487 -0.324 0.000 1.005 305 N HN 0.935 nan 8.380 nan 0.000 0.507 306 G N -0.597 107.231 108.800 -1.621 0.000 2.217 306 G HA2 -0.277 3.683 3.960 -0.002 0.000 0.246 306 G HA3 -0.277 3.683 3.960 -0.002 0.000 0.246 306 G C -0.346 174.184 174.900 -0.617 0.000 0.990 306 G CA 0.165 44.621 45.100 -1.073 0.000 0.627 306 G HN 0.514 nan 8.290 nan 0.000 0.522 307 Q N -0.493 118.957 119.800 -0.583 0.000 2.306 307 Q HA 0.734 5.073 4.340 -0.002 0.000 0.265 307 Q C -0.702 175.090 176.000 -0.348 0.000 1.022 307 Q CA -0.800 54.827 55.803 -0.293 0.000 0.853 307 Q CB 1.437 30.077 28.738 -0.165 0.000 1.327 307 Q HN 0.423 nan 8.270 nan 0.000 0.449 308 Y N -0.214 120.155 120.300 0.116 0.000 2.650 308 Y HA 0.560 5.110 4.550 -0.001 0.000 0.331 308 Y C -0.240 175.686 175.900 0.044 0.000 1.082 308 Y CA -0.990 57.170 58.100 0.101 0.000 1.171 308 Y CB 1.752 40.291 38.460 0.131 0.000 1.326 308 Y HN 0.472 nan 8.280 nan 0.000 0.513 309 E N 1.087 121.408 120.200 0.201 0.000 2.287 309 E HA 0.295 4.644 4.350 -0.002 0.000 0.274 309 E C -2.005 174.653 176.600 0.096 0.000 0.896 309 E CA -0.805 55.652 56.400 0.096 0.000 0.788 309 E CB 2.055 31.770 29.700 0.025 0.000 1.244 309 E HN 0.462 nan 8.360 nan 0.000 0.408 310 L N 4.930 126.205 121.223 0.088 0.000 2.283 310 L HA 0.391 4.730 4.340 -0.002 0.000 0.287 310 L C -0.802 176.099 176.870 0.052 0.000 1.073 310 L CA 0.318 55.213 54.840 0.092 0.000 0.822 310 L CB 0.072 42.180 42.059 0.082 0.000 1.186 310 L HN 0.445 nan 8.230 nan 0.000 0.436 311 R N 4.725 125.262 120.500 0.061 0.000 2.854 311 R HA 0.627 4.966 4.340 -0.002 0.000 0.271 311 R C -1.322 175.010 176.300 0.053 0.000 0.994 311 R CA -1.088 55.033 56.100 0.035 0.000 0.945 311 R CB 1.702 32.017 30.300 0.024 0.000 1.194 311 R HN 0.485 nan 8.270 nan 0.000 0.476 312 L N 2.241 123.475 121.223 0.018 0.000 2.325 312 L HA 0.571 4.910 4.340 -0.002 0.000 0.279 312 L C -0.297 176.681 176.870 0.180 0.000 1.054 312 L CA -0.352 54.497 54.840 0.014 0.000 0.804 312 L CB 1.225 43.077 42.059 -0.346 0.000 1.200 312 L HN 0.445 nan 8.230 nan 0.000 0.436 313 M N 2.263 122.001 119.600 0.230 0.000 2.520 313 M HA 0.539 5.018 4.480 -0.002 0.000 0.283 313 M C -1.358 175.105 176.300 0.273 0.000 1.237 313 M CA -0.647 54.798 55.300 0.242 0.000 0.885 313 M CB 2.819 35.494 32.600 0.125 0.000 1.727 313 M HN 0.113 nan 8.290 nan 0.000 0.468 314 V N 1.049 121.097 119.914 0.223 0.000 2.628 314 V HA 0.778 4.897 4.120 -0.002 0.000 0.306 314 V C -0.202 175.984 176.094 0.153 0.000 1.045 314 V CA -1.095 61.328 62.300 0.205 0.000 0.905 314 V CB 1.737 33.651 31.823 0.153 0.000 0.997 314 V HN 0.928 nan 8.190 nan 0.000 0.436 315 A N 4.449 127.367 122.820 0.163 0.000 2.395 315 A HA 0.679 4.998 4.320 -0.002 0.000 0.286 315 A C 0.207 177.874 177.584 0.137 0.000 1.193 315 A CA 0.049 52.186 52.037 0.166 0.000 0.852 315 A CB -0.250 18.870 19.000 0.200 0.000 1.118 315 A HN 0.902 nan 8.150 nan 0.000 0.524 316 L N 1.466 122.762 121.223 0.121 0.000 3.410 316 L HA 0.312 4.651 4.340 -0.002 0.000 0.309 316 L C -0.295 176.610 176.870 0.059 0.000 1.254 316 L CA 0.022 54.909 54.840 0.078 0.000 1.048 316 L CB 0.426 42.514 42.059 0.048 0.000 1.442 316 L HN 0.668 nan 8.230 nan 0.000 0.615 317 D N -0.149 120.301 120.400 0.082 0.000 2.664 317 D HA 0.642 5.281 4.640 -0.002 0.000 0.292 317 D C -1.119 175.196 176.300 0.026 0.000 1.214 317 D CA -0.164 53.866 54.000 0.051 0.000 0.932 317 D CB 2.927 43.789 40.800 0.104 0.000 1.420 317 D HN -0.174 nan 8.370 nan 0.000 0.471 318 V N -2.563 117.332 119.914 -0.032 0.000 3.181 318 V HA 1.075 5.194 4.120 -0.002 0.000 0.308 318 V C -0.317 175.700 176.094 -0.128 0.000 1.214 318 V CA -0.499 61.766 62.300 -0.059 0.000 1.053 318 V CB 1.575 33.374 31.823 -0.040 0.000 1.069 318 V HN 0.748 nan 8.190 nan 0.000 0.441 319 G N -0.659 108.061 108.800 -0.134 0.000 2.733 319 G HA2 0.570 4.529 3.960 -0.002 0.000 0.297 319 G HA3 0.570 4.529 3.960 -0.002 0.000 0.297 319 G C 0.503 175.336 174.900 -0.112 0.000 1.422 319 G CA 0.011 45.016 45.100 -0.158 0.000 0.942 319 G HN 1.411 nan 8.290 nan 0.000 0.510 320 G N 0.379 109.124 108.800 -0.091 0.000 2.475 320 G HA2 0.165 4.124 3.960 -0.002 0.000 0.220 320 G HA3 0.165 4.124 3.960 -0.002 0.000 0.220 320 G C 1.189 176.060 174.900 -0.048 0.000 1.125 320 G CA 1.817 46.880 45.100 -0.061 0.000 0.755 320 G HN 1.506 nan 8.290 nan 0.000 0.565 321 A N -0.070 122.719 122.820 -0.052 0.000 2.701 321 A HA 0.561 4.880 4.320 -0.002 0.000 0.297 321 A C 0.110 177.668 177.584 -0.042 0.000 1.197 321 A CA -0.382 51.644 52.037 -0.019 0.000 0.963 321 A CB 0.319 19.331 19.000 0.020 0.000 1.175 321 A HN 0.149 nan 8.150 nan 0.000 0.531 322 I N 1.447 121.938 120.570 -0.132 0.000 2.377 322 I HA 0.326 4.495 4.170 -0.002 0.000 0.282 322 I C -0.568 175.453 176.117 -0.161 0.000 1.091 322 I CA -0.017 61.118 61.300 -0.275 0.000 1.207 322 I CB -0.020 37.791 38.000 -0.316 0.000 1.429 322 I HN 0.080 nan 8.210 nan 0.000 0.491 323 K N 2.553 122.905 120.400 -0.080 0.000 2.340 323 K HA 0.767 5.086 4.320 -0.002 0.000 0.244 323 K C 0.633 177.191 176.600 -0.069 0.000 0.973 323 K CA -0.272 55.979 56.287 -0.060 0.000 0.828 323 K CB 2.364 34.848 32.500 -0.027 0.000 1.226 323 K HN 0.618 nan 8.250 nan 0.000 0.437 324 G N 1.524 110.270 108.800 -0.090 0.000 2.550 324 G HA2 -0.325 3.634 3.960 -0.002 0.000 0.277 324 G HA3 -0.325 3.634 3.960 -0.002 0.000 0.277 324 G C -0.135 174.638 174.900 -0.211 0.000 1.190 324 G CA -0.113 44.916 45.100 -0.120 0.000 0.971 324 G HN 0.573 nan 8.290 nan 0.000 0.559 325 Q N 0.921 120.569 119.800 -0.253 0.000 2.244 325 Q HA 0.140 4.479 4.340 -0.002 0.000 0.239 325 Q C 0.597 176.307 176.000 -0.484 0.000 0.890 325 Q CA 0.082 55.638 55.803 -0.411 0.000 0.964 325 Q CB 0.046 28.573 28.738 -0.351 0.000 1.076 325 Q HN 0.661 nan 8.270 nan 0.000 0.447 326 H N -0.560 118.198 119.070 -0.519 0.000 2.467 326 H HA 0.347 4.902 4.556 -0.002 0.000 0.326 326 H C -1.205 173.824 175.328 -0.497 0.000 1.094 326 H CA -0.593 55.206 56.048 -0.414 0.000 1.253 326 H CB 0.591 30.229 29.762 -0.207 0.000 1.439 326 H HN 0.007 nan 8.280 nan 0.000 0.479 327 F N 2.613 122.584 119.950 0.035 0.000 2.508 327 F HA 0.158 4.683 4.527 -0.002 0.000 0.325 327 F C -0.135 175.728 175.800 0.107 0.000 1.090 327 F CA -0.923 57.067 58.000 -0.017 0.000 0.945 327 F CB 1.882 40.859 39.000 -0.038 0.000 1.156 327 F HN 0.546 nan 8.300 nan 0.000 0.463 328 D N 3.246 123.842 120.400 0.326 0.000 2.440 328 D HA 0.393 5.032 4.640 -0.002 0.000 0.239 328 D C -0.510 176.138 176.300 0.579 0.000 1.084 328 D CA -0.200 54.036 54.000 0.395 0.000 0.843 328 D CB 0.994 41.899 40.800 0.175 0.000 1.097 328 D HN 0.276 nan 8.370 nan 0.000 0.531 329 I N 3.333 124.200 120.570 0.494 0.000 2.441 329 I HA 0.053 4.222 4.170 -0.002 0.000 0.287 329 I C -0.045 176.136 176.117 0.107 0.000 1.049 329 I CA -0.787 60.699 61.300 0.311 0.000 1.381 329 I CB 0.587 38.693 38.000 0.178 0.000 1.409 329 I HN 0.334 nan 8.210 nan 0.000 0.523 330 Y N 6.443 126.637 120.300 -0.176 0.000 2.486 330 Y HA 0.066 4.615 4.550 -0.002 0.000 0.348 330 Y C 1.150 176.896 175.900 -0.257 0.000 1.000 330 Y CA -0.135 57.636 58.100 -0.548 0.000 1.253 330 Y CB 0.482 38.675 38.460 -0.444 0.000 1.140 330 Y HN 0.541 nan 8.280 nan 0.000 0.526 331 Q N 4.521 123.892 119.800 -0.715 0.000 2.432 331 Q HA 0.220 4.559 4.340 -0.002 0.000 0.205 331 Q C 1.007 176.623 176.000 -0.640 0.000 0.945 331 Q CA 0.854 56.355 55.803 -0.502 0.000 0.924 331 Q CB 0.118 28.679 28.738 -0.294 0.000 1.016 331 Q HN 1.087 nan 8.270 nan 0.000 0.503 332 G N 0.902 108.932 108.800 -1.284 0.000 2.447 332 G HA2 -0.194 3.765 3.960 -0.002 0.000 0.220 332 G HA3 -0.194 3.765 3.960 -0.002 0.000 0.220 332 G C -1.072 173.599 174.900 -0.381 0.000 1.261 332 G CA -0.349 44.278 45.100 -0.788 0.000 1.000 332 G HN 0.229 nan 8.290 nan 0.000 0.515 333 I N 1.053 121.552 120.570 -0.119 0.000 2.498 333 I HA 0.658 4.827 4.170 -0.002 0.000 0.301 333 I C 0.841 176.975 176.117 0.027 0.000 0.984 333 I CA 0.847 62.141 61.300 -0.011 0.000 1.204 333 I CB 1.324 39.289 38.000 -0.059 0.000 1.362 333 I HN 2.679 nan 8.210 nan 0.000 0.471 334 G N 6.081 114.954 108.800 0.122 0.000 2.631 334 G HA2 -0.133 3.826 3.960 -0.002 0.000 0.504 334 G HA3 -0.133 3.826 3.960 -0.002 0.000 0.504 334 G C -2.775 172.161 174.900 0.060 0.000 1.306 334 G CA -0.274 44.881 45.100 0.092 0.000 0.897 334 G HN 0.450 nan 8.290 nan 0.000 0.520 335 P HA 0.129 nan 4.420 nan 0.000 0.224 335 P C 1.376 178.470 177.300 -0.343 0.000 1.157 335 P CA 1.336 64.315 63.100 -0.201 0.000 0.799 335 P CB 0.249 31.879 31.700 -0.118 0.000 0.809 336 E N 0.448 120.563 120.200 -0.141 0.000 2.028 336 E HA -0.083 4.266 4.350 -0.002 0.000 0.191 336 E C 2.164 178.668 176.600 -0.159 0.000 0.988 336 E CA 1.385 57.752 56.400 -0.056 0.000 0.799 336 E CB -1.211 28.480 29.700 -0.014 0.000 0.755 336 E HN 0.013 nan 8.360 nan 0.000 0.447 337 A N 0.353 123.049 122.820 -0.206 0.000 1.927 337 A HA -0.198 4.121 4.320 -0.002 0.000 0.220 337 A C 2.435 179.683 177.584 -0.560 0.000 1.185 337 A CA 2.167 54.032 52.037 -0.287 0.000 0.639 337 A CB -1.498 17.372 19.000 -0.218 0.000 0.820 337 A HN 0.405 nan 8.150 nan 0.000 0.451 338 G N -1.229 107.008 108.800 -0.938 0.000 2.491 338 G HA2 -0.315 3.644 3.960 -0.002 0.000 0.218 338 G HA3 -0.315 3.644 3.960 -0.002 0.000 0.218 338 G C 1.497 175.988 174.900 -0.682 0.000 1.180 338 G CA 1.220 45.395 45.100 -1.541 0.000 0.774 338 G HN 0.674 nan 8.290 nan 0.000 0.562 339 H N 0.608 119.491 119.070 -0.312 0.000 2.353 339 H HA 0.027 4.582 4.556 -0.002 0.000 0.300 339 H C 2.785 178.031 175.328 -0.137 0.000 1.090 339 H CA 1.243 57.201 56.048 -0.151 0.000 1.327 339 H CB -0.109 29.591 29.762 -0.102 0.000 1.383 339 H HN 0.329 nan 8.280 nan 0.000 0.508 340 R N 0.313 120.777 120.500 -0.060 0.000 2.235 340 R HA 0.042 4.381 4.340 -0.002 0.000 0.213 340 R C 2.308 178.550 176.300 -0.096 0.000 1.059 340 R CA 0.658 56.705 56.100 -0.088 0.000 0.997 340 R CB 0.043 30.275 30.300 -0.113 0.000 0.884 340 R HN 0.202 nan 8.270 nan 0.000 0.462 341 A N 1.040 123.799 122.820 -0.102 0.000 1.929 341 A HA 0.179 4.498 4.320 -0.002 0.000 0.216 341 A C 1.256 178.867 177.584 0.045 0.000 1.176 341 A CA 1.110 53.138 52.037 -0.015 0.000 0.628 341 A CB -0.445 18.566 19.000 0.019 0.000 0.816 341 A HN 0.442 nan 8.150 nan 0.000 0.444 342 G N -1.653 107.182 108.800 0.059 0.000 2.645 342 G HA2 -0.204 3.755 3.960 -0.002 0.000 0.239 342 G HA3 -0.204 3.755 3.960 -0.002 0.000 0.239 342 G C 0.271 175.322 174.900 0.253 0.000 1.331 342 G CA 0.399 45.550 45.100 0.084 0.000 0.890 342 G HN 1.516 nan 8.290 nan 0.000 0.572 343 W N -1.919 119.333 121.300 -0.080 0.000 0.985 343 W HA 0.484 5.144 4.660 -0.001 0.000 0.171 343 W C -0.286 176.290 176.519 0.095 0.000 0.701 343 W CA 0.005 57.373 57.345 0.037 0.000 0.807 343 W CB -0.946 28.558 29.460 0.075 0.000 0.801 343 W HN 1.250 nan 8.180 nan 0.000 0.401 344 Y N 0.016 120.088 120.300 -0.379 0.000 2.670 344 Y HA 0.620 5.169 4.550 -0.002 0.000 0.334 344 Y C -0.142 175.439 175.900 -0.532 0.000 1.185 344 Y CA -2.261 55.591 58.100 -0.413 0.000 1.053 344 Y CB -0.577 37.528 38.460 -0.591 0.000 1.298 344 Y HN -0.272 nan 8.280 nan 0.000 0.459 345 N N 1.916 120.459 118.700 -0.263 0.000 2.353 345 N HA 0.112 4.851 4.740 -0.002 0.000 0.248 345 N C -0.697 174.298 175.510 -0.858 0.000 1.240 345 N CA 0.467 53.234 53.050 -0.471 0.000 0.862 345 N CB -0.143 38.097 38.487 -0.413 0.000 1.086 345 N HN 0.657 nan 8.380 nan 0.000 0.453 346 H N 0.433 119.203 119.070 -0.501 0.000 2.941 346 H HA 0.434 4.989 4.556 -0.002 0.000 0.344 346 H C -0.863 174.042 175.328 -0.704 0.000 1.235 346 H CA -0.301 55.475 56.048 -0.454 0.000 1.149 346 H CB 1.066 30.709 29.762 -0.199 0.000 1.885 346 H HN 0.444 nan 8.280 nan 0.000 0.558 347 Y N -1.035 119.353 120.300 0.147 0.000 2.492 347 Y HA 0.548 5.097 4.550 -0.002 0.000 0.346 347 Y C 0.581 176.612 175.900 0.219 0.000 0.997 347 Y CA -0.664 57.525 58.100 0.148 0.000 1.025 347 Y CB 2.393 40.841 38.460 -0.020 0.000 1.263 347 Y HN 0.831 nan 8.280 nan 0.000 0.454 348 G N 1.385 110.494 108.800 0.515 0.000 3.135 348 G HA2 0.813 4.772 3.960 -0.002 0.000 0.278 348 G HA3 0.813 4.772 3.960 -0.002 0.000 0.278 348 G C -1.577 173.450 174.900 0.212 0.000 1.302 348 G CA -1.140 44.193 45.100 0.388 0.000 0.880 348 G HN 0.411 nan 8.290 nan 0.000 0.574 349 R N -1.630 118.934 120.500 0.106 0.000 2.750 349 R HA 0.727 5.066 4.340 -0.002 0.000 0.281 349 R C -1.119 175.052 176.300 -0.216 0.000 0.972 349 R CA -0.479 55.497 56.100 -0.206 0.000 0.912 349 R CB 2.468 32.510 30.300 -0.430 0.000 1.187 349 R HN 0.385 nan 8.270 nan 0.000 0.464 350 V N 1.476 121.133 119.914 -0.428 0.000 2.709 350 V HA 0.535 4.654 4.120 -0.002 0.000 0.308 350 V C -1.021 174.853 176.094 -0.367 0.000 1.062 350 V CA -0.951 61.260 62.300 -0.150 0.000 0.901 350 V CB 2.043 33.949 31.823 0.138 0.000 1.003 350 V HN 0.596 nan 8.190 nan 0.000 0.425 351 W N 2.575 123.995 121.300 0.199 0.000 2.532 351 W HA 0.630 5.289 4.660 -0.002 0.000 0.321 351 W C -0.774 175.876 176.519 0.218 0.000 1.037 351 W CA -0.732 56.739 57.345 0.210 0.000 1.220 351 W CB 2.092 31.638 29.460 0.144 0.000 1.361 351 W HN 0.293 nan 8.180 nan 0.000 0.468 352 V N 5.063 125.241 119.914 0.440 0.000 2.498 352 V HA 0.258 4.377 4.120 -0.002 0.000 0.279 352 V C 0.239 176.531 176.094 0.330 0.000 1.048 352 V CA -0.472 62.022 62.300 0.325 0.000 0.967 352 V CB 1.129 33.081 31.823 0.215 0.000 0.988 352 V HN 0.289 nan 8.190 nan 0.000 0.473 353 L N 6.092 127.459 121.223 0.240 0.000 2.280 353 L HA 0.583 4.922 4.340 -0.002 0.000 0.287 353 L C 0.013 176.975 176.870 0.153 0.000 1.023 353 L CA -0.330 54.626 54.840 0.194 0.000 0.819 353 L CB 1.023 43.165 42.059 0.139 0.000 1.212 353 L HN 0.577 nan 8.230 nan 0.000 0.420 354 K N 1.589 122.099 120.400 0.183 0.000 2.375 354 K HA 0.461 4.780 4.320 -0.002 0.000 0.249 354 K C -0.606 176.059 176.600 0.109 0.000 0.942 354 K CA -0.806 55.554 56.287 0.122 0.000 0.806 354 K CB 2.739 35.312 32.500 0.122 0.000 1.227 354 K HN 0.357 nan 8.250 nan 0.000 0.430 355 T N 1.484 116.071 114.554 0.055 0.000 2.919 355 T HA 0.253 4.602 4.350 -0.002 0.000 0.302 355 T C 0.195 174.933 174.700 0.063 0.000 1.031 355 T CA -0.166 61.961 62.100 0.045 0.000 1.127 355 T CB 0.828 69.704 68.868 0.015 0.000 0.952 355 T HN 0.659 nan 8.240 nan 0.000 0.540 356 A N 0.000 122.852 122.820 0.053 0.000 2.254 356 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 356 A CA 0.000 52.068 52.037 0.052 0.000 0.836 356 A CB 0.000 19.016 19.000 0.027 0.000 0.831 356 A HN 0.000 nan 8.150 nan 0.000 0.486