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 3c6m_1_C DATA FIRST_RESID 5 DATA SEQUENCE RHSTLDFMXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXLVLLDLQ SXXXXXQGKE EIDSILNKVE ERMKXXXXXX DATA SEQUENCE XXRVKRLPPI VRGGAIDRYW PTADGRLVEY DIDEVVYDED SPYQNIKILH DATA SEQUENCE SKQFGNILIL SGDVNLAESD LAYTRAIMGS GKEDYTGKDV LILGGGDGGI DATA SEQUENCE LCEIVKLKPK MVTMVEIDQM VIDGCKKYMR KTCGDVLDNL KGDCYQVLIE DATA SEQUENCE DCIPVLKRYA KEGREFDYVI NDLTAVPIST SPXXXSTWEF LRLILDLSMK DATA SEQUENCE VLKQDGKYFT QGNCVNLTEA LSLYEEQLGR LYCPVEFSKE IVCVPSYLEL DATA SEQUENCE WVFYTVWKKA KP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 R HA 0.000 nan 4.340 nan 0.000 0.208 5 R C 0.000 176.355 176.300 0.091 0.000 0.893 5 R CA 0.000 56.140 56.100 0.067 0.000 0.921 5 R CB 0.000 30.328 30.300 0.046 0.000 0.687 6 H N 1.822 120.885 119.070 -0.011 0.000 2.638 6 H HA 0.508 5.064 4.556 -0.000 0.000 0.303 6 H C -1.184 174.134 175.328 -0.017 0.000 1.034 6 H CA -0.090 55.946 56.048 -0.020 0.000 1.225 6 H CB 1.374 31.112 29.762 -0.040 0.000 1.394 6 H HN 0.407 nan 8.280 nan 0.000 0.477 7 S N 3.760 119.239 115.700 -0.368 0.000 2.508 7 S HA 0.390 4.859 4.470 -0.000 0.000 0.284 7 S C -0.300 174.038 174.600 -0.437 0.000 1.192 7 S CA -0.536 57.484 58.200 -0.301 0.000 1.070 7 S CB 1.013 64.125 63.200 -0.146 0.000 1.004 7 S HN 0.816 nan 8.310 nan 0.000 0.493 8 T N 0.660 115.035 114.554 -0.299 0.000 2.887 8 T HA 0.782 5.132 4.350 -0.000 0.000 0.288 8 T C -0.946 173.662 174.700 -0.154 0.000 1.021 8 T CA -0.846 61.117 62.100 -0.228 0.000 1.000 8 T CB 1.251 70.024 68.868 -0.159 0.000 1.034 8 T HN 0.342 nan 8.240 nan 0.000 0.467 9 L N 1.716 122.853 121.223 -0.143 0.000 2.493 9 L HA 0.603 4.943 4.340 -0.000 0.000 0.265 9 L C -1.751 174.968 176.870 -0.251 0.000 0.954 9 L CA -0.332 54.382 54.840 -0.211 0.000 0.844 9 L CB 2.119 44.074 42.059 -0.173 0.000 1.302 9 L HN 0.867 nan 8.230 nan 0.000 0.405 10 D N 4.014 124.179 120.400 -0.391 0.000 2.433 10 D HA 0.522 5.162 4.640 -0.000 0.000 0.236 10 D C -1.363 174.593 176.300 -0.574 0.000 1.026 10 D CA 0.001 53.822 54.000 -0.299 0.000 0.884 10 D CB 2.262 42.974 40.800 -0.148 0.000 1.384 10 D HN 0.253 nan 8.370 nan 0.000 0.477 11 F N 0.706 120.656 119.950 -0.001 0.000 2.557 11 F HA 0.342 4.869 4.527 -0.000 0.000 0.316 11 F C -0.015 175.786 175.800 0.001 0.000 1.141 11 F CA -0.849 57.151 58.000 -0.001 0.000 0.922 11 F CB 1.733 40.732 39.000 -0.001 0.000 1.194 11 F HN 0.012 nan 8.300 nan 0.000 0.443 69 V N 5.974 125.970 119.914 0.137 0.000 2.525 69 V HA 0.591 4.711 4.120 -0.000 0.000 0.299 69 V C -0.501 175.702 176.094 0.182 0.000 1.034 69 V CA -0.415 61.972 62.300 0.145 0.000 0.863 69 V CB 1.793 33.695 31.823 0.133 0.000 0.999 69 V HN 0.657 nan 8.190 nan 0.000 0.423 70 L N 5.498 126.788 121.223 0.112 0.000 2.329 70 L HA 0.690 5.030 4.340 -0.000 0.000 0.279 70 L C -0.894 176.022 176.870 0.076 0.000 1.014 70 L CA -0.692 54.196 54.840 0.079 0.000 0.814 70 L CB 1.975 44.063 42.059 0.049 0.000 1.257 70 L HN 0.452 nan 8.230 nan 0.000 0.424 71 L N 2.885 124.142 121.223 0.058 0.000 2.377 71 L HA 0.495 4.835 4.340 -0.000 0.000 0.270 71 L C -0.936 175.936 176.870 0.003 0.000 0.991 71 L CA -0.115 54.752 54.840 0.047 0.000 0.851 71 L CB 1.225 43.329 42.059 0.074 0.000 1.218 71 L HN 0.441 nan 8.230 nan 0.000 0.420 72 D N 4.773 125.190 120.400 0.029 0.000 2.264 72 D HA 0.625 5.265 4.640 -0.000 0.000 0.249 72 D C -0.605 175.693 176.300 -0.004 0.000 1.070 72 D CA 0.128 54.148 54.000 0.033 0.000 0.912 72 D CB 2.067 42.985 40.800 0.197 0.000 1.193 72 D HN 0.393 nan 8.370 nan 0.000 0.427 73 L N 1.094 122.268 121.223 -0.081 0.000 2.465 73 L HA 0.413 4.753 4.340 -0.000 0.000 0.257 73 L C -0.925 175.959 176.870 0.022 0.000 0.988 73 L CA -0.707 54.117 54.840 -0.027 0.000 0.827 73 L CB 2.454 44.481 42.059 -0.054 0.000 1.397 73 L HN 0.182 nan 8.230 nan 0.000 0.410 74 Q N 1.250 121.080 119.800 0.050 0.000 2.327 74 Q HA 0.692 5.032 4.340 -0.000 0.000 0.265 74 Q C -1.461 174.564 176.000 0.042 0.000 0.993 74 Q CA -0.350 55.499 55.803 0.077 0.000 0.885 74 Q CB 2.383 31.184 28.738 0.105 0.000 1.379 74 Q HN 0.688 nan 8.270 nan 0.000 0.408 82 G N 1.854 110.658 108.800 0.008 0.000 2.433 82 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.216 82 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.216 82 G C 1.175 176.080 174.900 0.008 0.000 1.186 82 G CA 1.202 46.307 45.100 0.008 0.000 0.779 82 G HN 0.244 nan 8.290 nan 0.000 0.543 83 K N 0.262 120.666 120.400 0.008 0.000 2.009 83 K HA -0.066 4.253 4.320 -0.000 0.000 0.210 83 K C 2.389 178.992 176.600 0.005 0.000 1.049 83 K CA 1.325 57.616 56.287 0.007 0.000 0.929 83 K CB -0.117 32.388 32.500 0.008 0.000 0.714 83 K HN 0.099 nan 8.250 nan 0.000 0.440 84 E N 1.052 121.255 120.200 0.005 0.000 2.204 84 E HA -0.165 4.185 4.350 -0.000 0.000 0.194 84 E C 1.791 178.394 176.600 0.004 0.000 0.989 84 E CA 1.089 57.492 56.400 0.005 0.000 0.824 84 E CB 0.031 29.734 29.700 0.005 0.000 0.756 84 E HN 0.404 nan 8.360 nan 0.000 0.477 85 E N 0.095 120.297 120.200 0.005 0.000 2.051 85 E HA -0.030 4.320 4.350 -0.000 0.000 0.189 85 E C 2.183 178.786 176.600 0.005 0.000 0.979 85 E CA 0.464 56.867 56.400 0.005 0.000 0.803 85 E CB 0.023 29.726 29.700 0.005 0.000 0.761 85 E HN 0.181 nan 8.360 nan 0.000 0.451 86 I N 1.468 122.039 120.570 0.003 0.000 2.286 86 I HA -0.225 3.945 4.170 -0.000 0.000 0.245 86 I C 1.768 177.884 176.117 -0.002 0.000 1.104 86 I CA 0.890 62.190 61.300 0.000 0.000 1.397 86 I CB -0.079 37.920 38.000 -0.003 0.000 1.072 86 I HN 0.035 nan 8.210 nan 0.000 0.417 87 D N 0.019 120.417 120.400 -0.002 0.000 2.218 87 D HA -0.166 4.473 4.640 -0.000 0.000 0.204 87 D C 2.242 178.544 176.300 0.003 0.000 0.976 87 D CA 1.193 55.192 54.000 -0.002 0.000 0.853 87 D CB 0.074 40.873 40.800 -0.001 0.000 0.939 87 D HN 0.195 nan 8.370 nan 0.000 0.481 88 S N 0.026 115.729 115.700 0.005 0.000 2.357 88 S HA -0.084 4.386 4.470 -0.000 0.000 0.221 88 S C 2.072 176.679 174.600 0.011 0.000 1.031 88 S CA 0.257 58.462 58.200 0.008 0.000 0.982 88 S CB 0.014 63.218 63.200 0.007 0.000 0.853 88 S HN 0.050 nan 8.310 nan 0.000 0.458 89 I N 1.870 122.447 120.570 0.011 0.000 2.163 89 I HA -0.189 3.981 4.170 -0.000 0.000 0.243 89 I C 2.209 178.340 176.117 0.024 0.000 1.085 89 I CA 1.162 62.471 61.300 0.015 0.000 1.347 89 I CB -0.393 37.614 38.000 0.012 0.000 1.044 89 I HN 0.298 nan 8.210 nan 0.000 0.408 90 L N 0.233 121.468 121.223 0.020 0.000 2.012 90 L HA -0.266 4.074 4.340 -0.000 0.000 0.210 90 L C 2.337 179.236 176.870 0.049 0.000 1.073 90 L CA 1.432 56.291 54.840 0.032 0.000 0.748 90 L CB -0.805 41.258 42.059 0.006 0.000 0.891 90 L HN 0.380 nan 8.230 nan 0.000 0.431 91 N N 0.462 119.182 118.700 0.034 0.000 2.120 91 N HA -0.184 4.556 4.740 -0.000 0.000 0.188 91 N C 1.495 177.030 175.510 0.041 0.000 1.024 91 N CA 1.244 54.317 53.050 0.038 0.000 0.852 91 N CB -0.330 38.171 38.487 0.023 0.000 1.003 91 N HN 0.163 nan 8.380 nan 0.000 0.424 92 K N 0.392 120.810 120.400 0.031 0.000 2.632 92 K HA 0.128 4.448 4.320 -0.000 0.000 0.196 92 K C 0.877 177.494 176.600 0.028 0.000 1.023 92 K CA 0.038 56.339 56.287 0.024 0.000 1.098 92 K CB 0.175 32.684 32.500 0.015 0.000 0.862 92 K HN 0.027 nan 8.250 nan 0.000 0.504 93 V N -1.271 118.674 119.914 0.053 0.000 3.480 93 V HA 0.023 4.143 4.120 -0.000 0.000 0.263 93 V C 1.529 177.684 176.094 0.101 0.000 1.442 93 V CA 0.144 62.483 62.300 0.064 0.000 1.053 93 V CB 0.397 32.280 31.823 0.100 0.000 0.846 93 V HN 0.229 nan 8.190 nan 0.000 0.440 94 E N 0.770 121.063 120.200 0.155 0.000 2.072 94 E HA -0.194 4.156 4.350 -0.000 0.000 0.191 94 E C 1.868 178.520 176.600 0.086 0.000 0.985 94 E CA 1.319 57.850 56.400 0.218 0.000 0.801 94 E CB 0.119 29.930 29.700 0.186 0.000 0.750 94 E HN 0.628 nan 8.360 nan 0.000 0.452 95 E N 0.274 120.500 120.200 0.043 0.000 2.285 95 E HA -0.116 4.234 4.350 -0.000 0.000 0.194 95 E C 2.004 178.593 176.600 -0.018 0.000 0.997 95 E CA 0.175 56.583 56.400 0.013 0.000 0.845 95 E CB 0.143 29.852 29.700 0.015 0.000 0.782 95 E HN -0.069 nan 8.360 nan 0.000 0.491 96 R N 0.738 121.218 120.500 -0.034 0.000 2.115 96 R HA -0.047 4.293 4.340 -0.000 0.000 0.230 96 R C 1.777 178.010 176.300 -0.113 0.000 1.111 96 R CA 1.230 57.293 56.100 -0.061 0.000 0.976 96 R CB -0.032 30.233 30.300 -0.058 0.000 0.870 96 R HN 0.061 nan 8.270 nan 0.000 0.445 97 M N 0.414 119.909 119.600 -0.175 0.000 2.562 97 M HA 0.076 4.556 4.480 -0.000 0.000 0.257 97 M C 0.402 176.617 176.300 -0.142 0.000 1.099 97 M CA 0.862 55.993 55.300 -0.280 0.000 1.099 97 M CB -0.361 31.840 32.600 -0.664 0.000 1.427 97 M HN 0.005 nan 8.290 nan 0.000 0.489 108 V N 1.448 121.355 119.914 -0.012 0.000 2.495 108 V HA 0.570 4.690 4.120 -0.000 0.000 0.298 108 V C -0.602 175.386 176.094 -0.176 0.000 1.031 108 V CA -0.774 61.422 62.300 -0.174 0.000 0.871 108 V CB 1.694 33.433 31.823 -0.139 0.000 0.988 108 V HN 0.715 nan 8.190 nan 0.000 0.432 109 K N 3.453 123.703 120.400 -0.250 0.000 2.413 109 K HA 0.530 4.850 4.320 -0.000 0.000 0.257 109 K C -0.567 175.920 176.600 -0.189 0.000 0.946 109 K CA -0.459 55.729 56.287 -0.166 0.000 0.823 109 K CB 1.264 33.695 32.500 -0.115 0.000 1.109 109 K HN 0.637 nan 8.250 nan 0.000 0.427 110 R N 6.180 126.600 120.500 -0.134 0.000 2.477 110 R HA 0.320 4.660 4.340 -0.000 0.000 0.285 110 R C -0.656 175.600 176.300 -0.073 0.000 1.415 110 R CA -0.438 55.592 56.100 -0.117 0.000 1.446 110 R CB 0.230 30.468 30.300 -0.104 0.000 1.110 110 R HN 0.629 nan 8.270 nan 0.000 0.590 111 L N 3.612 124.796 121.223 -0.065 0.000 2.482 111 L HA 0.202 4.542 4.340 -0.000 0.000 0.273 111 L C -1.668 175.189 176.870 -0.023 0.000 1.228 111 L CA -1.631 53.189 54.840 -0.033 0.000 0.827 111 L CB 0.230 42.276 42.059 -0.022 0.000 1.099 111 L HN 0.344 nan 8.230 nan 0.000 0.494 112 P HA 0.033 nan 4.420 nan 0.000 0.264 112 P C -2.338 174.977 177.300 0.027 0.000 1.183 112 P CA -0.709 62.404 63.100 0.020 0.000 0.763 112 P CB -0.283 31.445 31.700 0.047 0.000 0.807 113 P HA 0.004 nan 4.420 nan 0.000 0.264 113 P C -0.298 177.053 177.300 0.085 0.000 1.183 113 P CA 0.668 63.778 63.100 0.017 0.000 0.763 113 P CB 0.314 32.021 31.700 0.012 0.000 0.807 114 I N 2.901 123.517 120.570 0.078 0.000 2.312 114 I HA 0.097 4.267 4.170 -0.000 0.000 0.291 114 I C 0.443 176.613 176.117 0.088 0.000 1.031 114 I CA -0.884 60.454 61.300 0.062 0.000 1.293 114 I CB 0.913 38.849 38.000 -0.106 0.000 1.403 114 I HN 0.027 nan 8.210 nan 0.000 0.484 115 V N 7.499 127.524 119.914 0.185 0.000 2.521 115 V HA 0.212 4.332 4.120 -0.000 0.000 0.286 115 V C 0.436 176.589 176.094 0.097 0.000 1.034 115 V CA -0.233 62.154 62.300 0.145 0.000 1.045 115 V CB 0.259 32.181 31.823 0.165 0.000 0.974 115 V HN 0.672 nan 8.190 nan 0.000 0.480 116 R N 3.271 123.793 120.500 0.038 0.000 2.409 116 R HA 0.578 4.918 4.340 -0.000 0.000 0.313 116 R C 0.802 177.103 176.300 0.002 0.000 0.953 116 R CA -0.024 56.068 56.100 -0.014 0.000 0.849 116 R CB 1.650 31.917 30.300 -0.055 0.000 1.171 116 R HN 1.045 nan 8.270 nan 0.000 0.458 117 G N 1.775 110.577 108.800 0.003 0.000 2.137 117 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.237 117 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.237 117 G C 0.462 175.376 174.900 0.024 0.000 1.002 117 G CA -0.242 44.863 45.100 0.007 0.000 0.702 117 G HN 0.870 nan 8.290 nan 0.000 0.515 118 G N -1.089 107.738 108.800 0.045 0.000 2.699 118 G HA2 0.581 4.541 3.960 -0.000 0.000 0.246 118 G HA3 0.581 4.541 3.960 -0.000 0.000 0.246 118 G C 1.236 176.160 174.900 0.040 0.000 1.219 118 G CA 0.596 45.725 45.100 0.049 0.000 0.866 118 G HN 1.369 nan 8.290 nan 0.000 0.572 119 A N 0.161 123.003 122.820 0.036 0.000 2.030 119 A HA 0.308 4.628 4.320 -0.000 0.000 0.215 119 A C 1.137 178.748 177.584 0.044 0.000 1.164 119 A CA 0.322 52.379 52.037 0.032 0.000 0.697 119 A CB -0.016 18.998 19.000 0.024 0.000 0.827 119 A HN 0.514 nan 8.150 nan 0.000 0.457 120 I N 1.290 121.890 120.570 0.050 0.000 2.307 120 I HA 0.157 4.327 4.170 -0.000 0.000 0.289 120 I C -0.902 175.263 176.117 0.081 0.000 1.021 120 I CA -0.582 60.758 61.300 0.065 0.000 1.224 120 I CB 1.182 39.215 38.000 0.055 0.000 1.376 120 I HN 0.012 nan 8.210 nan 0.000 0.470 121 D N 6.203 126.681 120.400 0.129 0.000 2.339 121 D HA 0.166 4.806 4.640 -0.000 0.000 0.241 121 D C 0.949 177.342 176.300 0.156 0.000 1.183 121 D CA 0.054 54.123 54.000 0.116 0.000 0.859 121 D CB 0.916 41.795 40.800 0.131 0.000 1.067 121 D HN 0.396 nan 8.370 nan 0.000 0.484 122 R N 2.524 122.974 120.500 -0.084 0.000 2.223 122 R HA 0.058 4.398 4.340 -0.000 0.000 0.198 122 R C 0.027 176.120 176.300 -0.346 0.000 0.984 122 R CA 0.229 56.211 56.100 -0.198 0.000 1.018 122 R CB 0.370 30.388 30.300 -0.469 0.000 0.945 122 R HN 0.443 nan 8.270 nan 0.000 0.479 123 Y N -0.533 119.530 120.300 -0.395 0.000 2.367 123 Y HA 0.165 4.715 4.550 -0.000 0.000 0.342 123 Y C -0.652 174.733 175.900 -0.859 0.000 0.979 123 Y CA -0.653 57.207 58.100 -0.400 0.000 1.161 123 Y CB 0.566 38.863 38.460 -0.272 0.000 1.155 123 Y HN -0.015 nan 8.280 nan 0.000 0.503 124 W N 5.469 126.933 121.300 0.273 0.000 2.387 124 W HA 0.413 5.072 4.660 -0.000 0.000 0.285 124 W C -2.575 174.065 176.519 0.201 0.000 1.011 124 W CA -2.031 55.411 57.345 0.162 0.000 1.576 124 W CB 0.776 30.226 29.460 -0.017 0.000 1.540 124 W HN 0.351 nan 8.180 nan 0.000 0.383 125 P HA -0.019 nan 4.420 nan 0.000 0.267 125 P C 0.785 178.212 177.300 0.212 0.000 1.201 125 P CA 0.457 63.683 63.100 0.209 0.000 0.775 125 P CB 0.588 32.363 31.700 0.126 0.000 0.854 126 T N -1.340 113.321 114.554 0.178 0.000 2.701 126 T HA 0.294 4.643 4.350 -0.000 0.000 0.303 126 T C 1.455 176.239 174.700 0.140 0.000 1.030 126 T CA 0.006 62.205 62.100 0.165 0.000 1.010 126 T CB 0.217 69.178 68.868 0.155 0.000 1.007 126 T HN 0.358 nan 8.240 nan 0.000 0.532 127 A N 1.200 124.117 122.820 0.161 0.000 1.933 127 A HA -0.079 4.241 4.320 -0.000 0.000 0.218 127 A C 1.877 179.514 177.584 0.089 0.000 1.175 127 A CA 1.624 53.744 52.037 0.138 0.000 0.628 127 A CB -0.994 18.126 19.000 0.201 0.000 0.814 127 A HN 0.979 nan 8.150 nan 0.000 0.444 128 D N -1.453 118.998 120.400 0.084 0.000 2.324 128 D HA 0.256 4.896 4.640 -0.000 0.000 0.235 128 D C 1.010 177.347 176.300 0.061 0.000 1.095 128 D CA 0.749 54.785 54.000 0.059 0.000 0.871 128 D CB -0.867 39.961 40.800 0.047 0.000 0.906 128 D HN 0.863 nan 8.370 nan 0.000 0.522 129 G N 0.592 109.435 108.800 0.072 0.000 2.149 129 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.235 129 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.235 129 G C -0.055 174.881 174.900 0.061 0.000 1.018 129 G CA -0.370 44.767 45.100 0.062 0.000 0.728 129 G HN 0.437 nan 8.290 nan 0.000 0.508 130 R N -0.449 120.097 120.500 0.076 0.000 2.312 130 R HA 0.502 4.842 4.340 -0.000 0.000 0.311 130 R C 0.333 176.686 176.300 0.089 0.000 1.004 130 R CA -1.011 55.133 56.100 0.073 0.000 0.902 130 R CB 1.350 31.695 30.300 0.075 0.000 1.073 130 R HN 0.248 nan 8.270 nan 0.000 0.457 131 L N 5.360 126.627 121.223 0.072 0.000 2.500 131 L HA 0.128 4.468 4.340 -0.000 0.000 0.272 131 L C -0.571 176.368 176.870 0.116 0.000 1.149 131 L CA 0.142 55.035 54.840 0.089 0.000 0.897 131 L CB 0.597 42.685 42.059 0.049 0.000 1.178 131 L HN 0.424 nan 8.230 nan 0.000 0.473 132 V N 2.547 122.561 119.914 0.166 0.000 2.686 132 V HA 0.600 4.719 4.120 -0.000 0.000 0.306 132 V C -0.450 175.759 176.094 0.192 0.000 1.065 132 V CA -0.857 61.523 62.300 0.133 0.000 0.894 132 V CB 1.560 33.418 31.823 0.059 0.000 1.004 132 V HN 0.857 nan 8.190 nan 0.000 0.424 133 E N 3.265 123.526 120.200 0.101 0.000 2.227 133 E HA 0.449 4.799 4.350 -0.000 0.000 0.282 133 E C -1.570 175.011 176.600 -0.032 0.000 1.015 133 E CA -0.624 55.770 56.400 -0.009 0.000 0.823 133 E CB 1.173 30.832 29.700 -0.069 0.000 1.081 133 E HN 0.795 nan 8.360 nan 0.000 0.396 134 Y N 1.767 122.069 120.300 0.003 0.000 2.376 134 Y HA 0.059 4.609 4.550 -0.000 0.000 0.325 134 Y C 0.600 176.504 175.900 0.006 0.000 1.199 134 Y CA -0.834 57.318 58.100 0.086 0.000 1.206 134 Y CB 0.992 39.567 38.460 0.191 0.000 1.229 134 Y HN 0.525 nan 8.280 nan 0.000 0.480 135 D N 1.723 122.213 120.400 0.150 0.000 2.745 135 D HA 0.020 4.660 4.640 -0.000 0.000 0.229 135 D C -0.383 175.957 176.300 0.066 0.000 1.088 135 D CA 0.250 54.280 54.000 0.050 0.000 1.054 135 D CB -0.667 40.115 40.800 -0.030 0.000 1.132 135 D HN 0.126 nan 8.370 nan 0.000 0.464 136 I N 2.206 122.832 120.570 0.094 0.000 2.371 136 I HA 0.071 4.241 4.170 -0.000 0.000 0.290 136 I C 0.837 176.994 176.117 0.066 0.000 1.028 136 I CA -0.415 60.936 61.300 0.085 0.000 1.345 136 I CB 1.259 39.334 38.000 0.124 0.000 1.407 136 I HN 0.144 nan 8.210 nan 0.000 0.501 137 D N 3.482 123.934 120.400 0.086 0.000 2.469 137 D HA 0.121 4.761 4.640 -0.000 0.000 0.213 137 D C 0.251 176.603 176.300 0.087 0.000 1.135 137 D CA -0.022 54.030 54.000 0.086 0.000 0.834 137 D CB 0.773 41.631 40.800 0.096 0.000 1.009 137 D HN 0.613 nan 8.370 nan 0.000 0.507 138 E N 0.218 120.477 120.200 0.098 0.000 2.397 138 E HA 0.282 4.632 4.350 -0.000 0.000 0.293 138 E C -1.646 174.983 176.600 0.049 0.000 0.930 138 E CA -0.673 55.767 56.400 0.067 0.000 0.793 138 E CB 2.403 32.140 29.700 0.062 0.000 1.259 138 E HN -0.176 nan 8.360 nan 0.000 0.406 139 V N 5.305 125.229 119.914 0.017 0.000 2.387 139 V HA 0.051 4.171 4.120 -0.000 0.000 0.260 139 V C 1.033 177.089 176.094 -0.062 0.000 1.054 139 V CA 0.036 62.329 62.300 -0.013 0.000 0.967 139 V CB 0.867 32.684 31.823 -0.010 0.000 1.036 139 V HN 0.665 nan 8.190 nan 0.000 0.481 140 V N 4.866 124.719 119.914 -0.102 0.000 2.599 140 V HA 0.093 4.213 4.120 -0.000 0.000 0.245 140 V C 0.175 176.054 176.094 -0.357 0.000 1.046 140 V CA 0.956 63.108 62.300 -0.247 0.000 1.065 140 V CB -0.216 31.445 31.823 -0.269 0.000 0.703 140 V HN 0.780 nan 8.190 nan 0.000 0.464 141 Y N -0.066 120.014 120.300 -0.367 0.000 2.482 141 Y HA 0.568 5.117 4.550 -0.000 0.000 0.334 141 Y C -1.850 173.966 175.900 -0.140 0.000 1.091 141 Y CA -1.530 56.398 58.100 -0.287 0.000 1.027 141 Y CB 1.964 40.238 38.460 -0.311 0.000 1.306 141 Y HN 0.042 nan 8.280 nan 0.000 0.446 142 D N 4.790 124.785 120.400 -0.676 0.000 2.411 142 D HA 0.231 4.871 4.640 -0.000 0.000 0.239 142 D C -1.576 174.408 176.300 -0.526 0.000 1.307 142 D CA -0.109 53.614 54.000 -0.461 0.000 0.930 142 D CB 0.595 41.270 40.800 -0.209 0.000 1.395 142 D HN 0.615 nan 8.370 nan 0.000 0.536 143 E N 1.236 121.076 120.200 -0.600 0.000 2.340 143 E HA 0.300 4.650 4.350 -0.000 0.000 0.273 143 E C -0.912 175.616 176.600 -0.119 0.000 0.891 143 E CA -0.794 55.409 56.400 -0.328 0.000 0.757 143 E CB 1.794 31.296 29.700 -0.331 0.000 1.231 143 E HN 0.200 nan 8.360 nan 0.000 0.439 144 D N 1.754 122.115 120.400 -0.064 0.000 2.325 144 D HA 0.092 4.731 4.640 -0.000 0.000 0.251 144 D C 0.520 176.824 176.300 0.007 0.000 1.196 144 D CA 0.168 54.158 54.000 -0.018 0.000 0.866 144 D CB 0.919 41.705 40.800 -0.023 0.000 1.101 144 D HN 0.367 nan 8.370 nan 0.000 0.476 145 S N 2.775 118.501 115.700 0.044 0.000 2.641 145 S HA 0.299 4.769 4.470 -0.000 0.000 0.261 145 S C -1.621 172.958 174.600 -0.035 0.000 1.257 145 S CA -0.899 57.331 58.200 0.050 0.000 0.983 145 S CB 1.085 64.367 63.200 0.137 0.000 0.990 145 S HN 0.094 nan 8.310 nan 0.000 0.572 146 P HA 0.077 nan 4.420 nan 0.000 0.230 146 P C 0.077 177.130 177.300 -0.412 0.000 1.158 146 P CA 1.027 63.925 63.100 -0.336 0.000 0.769 146 P CB -0.148 31.228 31.700 -0.540 0.000 0.807 147 Y N -0.735 119.576 120.300 0.019 0.000 2.559 147 Y HA 0.210 4.760 4.550 -0.000 0.000 0.279 147 Y C 1.340 177.249 175.900 0.015 0.000 1.117 147 Y CA -0.065 58.046 58.100 0.018 0.000 1.263 147 Y CB 0.235 38.708 38.460 0.022 0.000 1.230 147 Y HN -0.031 nan 8.280 nan 0.000 0.528 148 Q N -0.274 119.625 119.800 0.164 0.000 2.522 148 Q HA 0.189 4.529 4.340 -0.000 0.000 0.285 148 Q C -1.489 174.548 176.000 0.063 0.000 0.982 148 Q CA -0.880 54.981 55.803 0.097 0.000 0.805 148 Q CB 1.565 30.357 28.738 0.089 0.000 1.457 148 Q HN 0.127 nan 8.270 nan 0.000 0.394 149 N N 1.821 120.543 118.700 0.035 0.000 2.475 149 N HA 0.198 4.938 4.740 -0.000 0.000 0.267 149 N C -0.955 174.562 175.510 0.011 0.000 1.169 149 N CA 0.117 53.176 53.050 0.015 0.000 0.947 149 N CB 0.460 38.953 38.487 0.010 0.000 1.061 149 N HN 0.533 nan 8.380 nan 0.000 0.466 150 I N 3.804 124.385 120.570 0.019 0.000 2.390 150 I HA 0.231 4.400 4.170 -0.000 0.000 0.283 150 I C -0.080 176.051 176.117 0.024 0.000 1.016 150 I CA -0.614 60.721 61.300 0.058 0.000 1.151 150 I CB 1.180 39.303 38.000 0.205 0.000 1.293 150 I HN 0.270 nan 8.210 nan 0.000 0.458 151 K N 6.895 127.267 120.400 -0.047 0.000 2.138 151 K HA 0.680 5.000 4.320 -0.000 0.000 0.263 151 K C -0.769 175.799 176.600 -0.055 0.000 0.965 151 K CA -0.681 55.555 56.287 -0.085 0.000 0.868 151 K CB 2.563 34.948 32.500 -0.191 0.000 1.083 151 K HN 0.481 nan 8.250 nan 0.000 0.443 152 I N 4.587 125.155 120.570 -0.004 0.000 2.410 152 I HA 0.301 4.471 4.170 -0.000 0.000 0.286 152 I C -0.792 175.276 176.117 -0.081 0.000 1.009 152 I CA -0.663 60.609 61.300 -0.047 0.000 1.111 152 I CB 1.048 39.044 38.000 -0.006 0.000 1.262 152 I HN 0.305 nan 8.210 nan 0.000 0.443 153 L N 5.366 126.525 121.223 -0.107 0.000 2.346 153 L HA 0.468 4.808 4.340 -0.000 0.000 0.274 153 L C -0.543 176.327 176.870 0.000 0.000 1.007 153 L CA -0.955 53.849 54.840 -0.061 0.000 0.818 153 L CB 1.822 43.817 42.059 -0.107 0.000 1.284 153 L HN 0.502 nan 8.230 nan 0.000 0.424 154 H N 1.456 120.509 119.070 -0.028 0.000 2.620 154 H HA 0.318 4.874 4.556 -0.000 0.000 0.313 154 H C -0.376 174.974 175.328 0.037 0.000 1.075 154 H CA 0.036 56.086 56.048 0.003 0.000 1.397 154 H CB 1.391 31.154 29.762 0.002 0.000 1.446 154 H HN 0.542 nan 8.280 nan 0.000 0.493 155 S N 4.242 119.644 115.700 -0.496 0.000 2.437 155 S HA 0.204 4.674 4.470 -0.000 0.000 0.305 155 S C 0.937 175.195 174.600 -0.571 0.000 1.109 155 S CA -0.830 57.190 58.200 -0.301 0.000 1.099 155 S CB 0.732 63.966 63.200 0.055 0.000 1.004 155 S HN 0.864 nan 8.310 nan 0.000 0.475 156 K N 2.867 123.091 120.400 -0.294 0.000 2.059 156 K HA -0.234 4.086 4.320 -0.000 0.000 0.212 156 K C 2.153 178.632 176.600 -0.202 0.000 1.050 156 K CA 2.268 58.456 56.287 -0.165 0.000 0.927 156 K CB -0.147 32.308 32.500 -0.075 0.000 0.714 156 K HN 0.888 nan 8.250 nan 0.000 0.447 157 Q N -0.670 118.940 119.800 -0.317 0.000 2.297 157 Q HA -0.015 4.325 4.340 -0.000 0.000 0.203 157 Q C 1.478 177.259 176.000 -0.365 0.000 0.931 157 Q CA 0.838 56.396 55.803 -0.409 0.000 0.885 157 Q CB 0.054 28.408 28.738 -0.640 0.000 0.991 157 Q HN 0.199 nan 8.270 nan 0.000 0.498 158 F N 1.269 121.175 119.950 -0.072 0.000 2.776 158 F HA 0.397 4.924 4.527 -0.000 0.000 0.300 158 F C 1.464 177.217 175.800 -0.078 0.000 1.116 158 F CA 0.531 58.499 58.000 -0.054 0.000 1.375 158 F CB 0.335 39.330 39.000 -0.009 0.000 1.109 158 F HN 0.327 nan 8.300 nan 0.000 0.585 159 G N 0.745 109.542 108.800 -0.005 0.000 2.632 159 G HA2 -0.269 3.690 3.960 -0.000 0.000 0.224 159 G HA3 -0.269 3.690 3.960 -0.000 0.000 0.224 159 G C -0.327 174.563 174.900 -0.016 0.000 1.341 159 G CA -0.659 44.453 45.100 0.020 0.000 0.880 159 G HN 0.314 nan 8.290 nan 0.000 0.566 160 N N -0.188 118.592 118.700 0.133 0.000 2.513 160 N HA 0.442 5.182 4.740 -0.000 0.000 0.268 160 N C 0.030 175.537 175.510 -0.004 0.000 1.180 160 N CA -0.019 53.089 53.050 0.095 0.000 0.948 160 N CB 0.602 39.163 38.487 0.123 0.000 1.083 160 N HN 0.466 nan 8.380 nan 0.000 0.455 161 I N 2.856 123.386 120.570 -0.066 0.000 2.362 161 I HA 0.178 4.348 4.170 -0.000 0.000 0.289 161 I C -0.628 175.382 176.117 -0.179 0.000 0.994 161 I CA -0.873 60.337 61.300 -0.151 0.000 1.158 161 I CB 1.426 39.275 38.000 -0.251 0.000 1.315 161 I HN 0.303 nan 8.210 nan 0.000 0.451 162 L N 8.647 129.770 121.223 -0.166 0.000 2.319 162 L HA 0.472 4.812 4.340 -0.000 0.000 0.280 162 L C -0.593 176.136 176.870 -0.234 0.000 1.099 162 L CA 0.433 55.175 54.840 -0.162 0.000 0.828 162 L CB 0.283 42.265 42.059 -0.128 0.000 1.150 162 L HN 0.404 nan 8.230 nan 0.000 0.442 163 I N 6.999 127.416 120.570 -0.255 0.000 2.503 163 I HA 0.270 4.440 4.170 -0.000 0.000 0.282 163 I C -1.081 174.893 176.117 -0.239 0.000 1.059 163 I CA -0.411 60.681 61.300 -0.346 0.000 1.081 163 I CB 1.292 38.927 38.000 -0.610 0.000 1.210 163 I HN 0.445 nan 8.210 nan 0.000 0.450 164 L N 5.202 126.320 121.223 -0.175 0.000 2.282 164 L HA 0.405 4.745 4.340 -0.000 0.000 0.288 164 L C 0.798 177.626 176.870 -0.070 0.000 1.033 164 L CA -0.538 54.244 54.840 -0.096 0.000 0.807 164 L CB 1.575 43.592 42.059 -0.070 0.000 1.209 164 L HN 0.681 nan 8.230 nan 0.000 0.423 165 S N 2.357 118.038 115.700 -0.031 0.000 3.491 165 S HA -0.233 4.237 4.470 -0.000 0.000 0.371 165 S C 1.269 175.883 174.600 0.022 0.000 0.980 165 S CA 0.788 58.991 58.200 0.005 0.000 1.204 165 S CB -1.396 61.812 63.200 0.015 0.000 0.915 165 S HN 1.341 nan 8.310 nan 0.000 0.482 166 G N 0.170 108.972 108.800 0.005 0.000 2.184 166 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.264 166 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.264 166 G C -0.309 174.608 174.900 0.029 0.000 0.975 166 G CA 0.356 45.522 45.100 0.111 0.000 0.642 166 G HN 0.817 nan 8.290 nan 0.000 0.536 167 D N 0.736 121.090 120.400 -0.076 0.000 2.329 167 D HA 0.464 5.104 4.640 -0.000 0.000 0.232 167 D C 0.684 176.842 176.300 -0.236 0.000 1.088 167 D CA -0.480 53.453 54.000 -0.111 0.000 0.835 167 D CB 1.384 42.136 40.800 -0.080 0.000 1.078 167 D HN 0.110 nan 8.370 nan 0.000 0.495 168 V N 5.587 125.321 119.914 -0.300 0.000 2.458 168 V HA -0.025 4.095 4.120 -0.000 0.000 0.287 168 V C 1.235 177.108 176.094 -0.369 0.000 1.009 168 V CA 0.282 62.357 62.300 -0.375 0.000 1.091 168 V CB 0.422 32.023 31.823 -0.369 0.000 0.960 168 V HN 0.525 nan 8.190 nan 0.000 0.476 169 N N 3.389 121.920 118.700 -0.282 0.000 2.428 169 N HA 0.333 5.073 4.740 -0.000 0.000 0.181 169 N C -0.332 175.047 175.510 -0.220 0.000 1.028 169 N CA 0.260 53.157 53.050 -0.255 0.000 0.877 169 N CB 0.348 38.703 38.487 -0.219 0.000 1.064 169 N HN 0.534 nan 8.380 nan 0.000 0.434 170 L N -0.851 120.252 121.223 -0.200 0.000 2.612 170 L HA 0.700 5.040 4.340 -0.000 0.000 0.256 170 L C -1.891 174.874 176.870 -0.174 0.000 0.949 170 L CA -0.695 54.011 54.840 -0.223 0.000 0.867 170 L CB 1.574 43.452 42.059 -0.302 0.000 1.417 170 L HN 0.017 nan 8.230 nan 0.000 0.414 171 A N 2.284 125.003 122.820 -0.167 0.000 2.354 171 A HA 0.619 4.939 4.320 -0.000 0.000 0.321 171 A C 0.507 178.047 177.584 -0.072 0.000 1.125 171 A CA -0.368 51.605 52.037 -0.107 0.000 0.799 171 A CB 1.035 19.978 19.000 -0.095 0.000 1.293 171 A HN 0.875 nan 8.150 nan 0.000 0.452 172 E N 0.361 120.550 120.200 -0.017 0.000 2.267 172 E HA -0.182 4.168 4.350 -0.000 0.000 0.197 172 E C 1.754 178.360 176.600 0.010 0.000 0.998 172 E CA 1.569 57.969 56.400 0.000 0.000 0.830 172 E CB -0.069 29.652 29.700 0.035 0.000 0.751 172 E HN 0.765 nan 8.360 nan 0.000 0.491 173 S N 0.427 116.152 115.700 0.043 0.000 2.489 173 S HA -0.054 4.415 4.470 -0.000 0.000 0.228 173 S C 0.872 175.468 174.600 -0.007 0.000 0.995 173 S CA 0.406 58.646 58.200 0.068 0.000 0.934 173 S CB 0.212 63.554 63.200 0.238 0.000 0.771 173 S HN 0.047 nan 8.310 nan 0.000 0.522 174 D N 1.530 121.885 120.400 -0.075 0.000 2.881 174 D HA 0.217 4.857 4.640 -0.000 0.000 0.240 174 D C 1.066 177.306 176.300 -0.099 0.000 1.249 174 D CA -0.159 53.757 54.000 -0.139 0.000 0.839 174 D CB 0.476 41.121 40.800 -0.258 0.000 1.042 174 D HN 0.238 nan 8.370 nan 0.000 0.475 175 L N 0.997 122.177 121.223 -0.072 0.000 2.263 175 L HA -0.183 4.157 4.340 -0.000 0.000 0.216 175 L C 1.990 178.805 176.870 -0.091 0.000 1.111 175 L CA 1.403 56.201 54.840 -0.070 0.000 0.773 175 L CB -0.299 41.722 42.059 -0.063 0.000 0.906 175 L HN 0.104 nan 8.230 nan 0.000 0.439 176 A N -1.362 121.395 122.820 -0.106 0.000 1.898 176 A HA -0.265 4.055 4.320 -0.000 0.000 0.216 176 A C 2.248 179.691 177.584 -0.235 0.000 1.181 176 A CA 1.553 53.496 52.037 -0.157 0.000 0.620 176 A CB -1.112 17.808 19.000 -0.133 0.000 0.819 176 A HN 0.615 nan 8.150 nan 0.000 0.442 177 Y N 1.250 121.372 120.300 -0.297 0.000 2.040 177 Y HA -0.308 4.242 4.550 -0.000 0.000 0.275 177 Y C 2.698 178.436 175.900 -0.271 0.000 1.171 177 Y CA 2.748 60.698 58.100 -0.250 0.000 1.123 177 Y CB -0.621 37.732 38.460 -0.178 0.000 0.963 177 Y HN 0.318 nan 8.280 nan 0.000 0.493 178 T N 0.771 115.383 114.554 0.096 0.000 2.746 178 T HA -0.202 4.148 4.350 -0.000 0.000 0.267 178 T C 1.933 176.523 174.700 -0.182 0.000 1.039 178 T CA 1.568 63.681 62.100 0.022 0.000 1.142 178 T CB -0.349 68.523 68.868 0.007 0.000 0.866 178 T HN 0.350 nan 8.240 nan 0.000 0.444 179 R N 0.892 121.260 120.500 -0.220 0.000 2.092 179 R HA -0.001 4.339 4.340 -0.000 0.000 0.231 179 R C 2.489 178.565 176.300 -0.373 0.000 1.119 179 R CA 1.328 57.277 56.100 -0.251 0.000 0.970 179 R CB -0.351 29.830 30.300 -0.198 0.000 0.864 179 R HN 0.377 nan 8.270 nan 0.000 0.440 180 A N 1.041 123.527 122.820 -0.557 0.000 1.897 180 A HA -0.076 4.244 4.320 -0.000 0.000 0.215 180 A C 2.057 179.235 177.584 -0.677 0.000 1.181 180 A CA 0.921 52.501 52.037 -0.762 0.000 0.620 180 A CB -0.386 17.808 19.000 -1.342 0.000 0.821 180 A HN 0.423 nan 8.150 nan 0.000 0.443 181 I N -0.963 119.246 120.570 -0.602 0.000 3.444 181 I HA -0.002 4.167 4.170 -0.000 0.000 0.287 181 I C 1.405 177.293 176.117 -0.381 0.000 1.302 181 I CA 0.602 61.775 61.300 -0.213 0.000 1.368 181 I CB -0.007 37.985 38.000 -0.014 0.000 1.048 181 I HN 0.322 nan 8.210 nan 0.000 0.487 182 M N -0.692 118.593 119.600 -0.524 0.000 2.356 182 M HA 0.279 4.759 4.480 -0.000 0.000 0.262 182 M C 1.056 176.840 176.300 -0.860 0.000 1.097 182 M CA 0.436 55.411 55.300 -0.542 0.000 0.991 182 M CB 0.989 33.413 32.600 -0.292 0.000 1.450 182 M HN 0.258 nan 8.290 nan 0.000 0.495 183 G N 0.060 108.179 108.800 -1.135 0.000 2.131 183 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.201 183 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.201 183 G C 0.406 175.102 174.900 -0.340 0.000 1.000 183 G CA 0.032 44.593 45.100 -0.899 0.000 0.680 183 G HN 0.327 nan 8.290 nan 0.000 0.514 184 S N -1.991 113.518 115.700 -0.320 0.000 3.641 184 S HA 0.039 4.509 4.470 -0.000 0.000 0.346 184 S C 2.728 177.245 174.600 -0.137 0.000 1.074 184 S CA 2.241 60.316 58.200 -0.208 0.000 1.026 184 S CB -1.272 61.831 63.200 -0.160 0.000 0.908 184 S HN 2.748 nan 8.310 nan 0.000 0.479 185 G N -0.022 108.700 108.800 -0.130 0.000 2.179 185 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.260 185 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.260 185 G C 0.618 175.478 174.900 -0.066 0.000 0.977 185 G CA 0.852 45.903 45.100 -0.081 0.000 0.641 185 G HN 0.620 nan 8.290 nan 0.000 0.533 186 K N -0.010 120.347 120.400 -0.073 0.000 2.296 186 K HA 0.091 4.411 4.320 -0.000 0.000 0.200 186 K C 0.791 177.356 176.600 -0.057 0.000 1.048 186 K CA 0.731 56.989 56.287 -0.047 0.000 0.966 186 K CB 0.054 32.544 32.500 -0.016 0.000 0.754 186 K HN 0.381 nan 8.250 nan 0.000 0.466 187 E N 1.260 121.389 120.200 -0.118 0.000 2.283 187 E HA 0.071 4.421 4.350 -0.000 0.000 0.271 187 E C -0.932 175.523 176.600 -0.243 0.000 1.031 187 E CA -0.321 55.943 56.400 -0.226 0.000 0.868 187 E CB 1.170 30.527 29.700 -0.571 0.000 1.094 187 E HN -0.049 nan 8.360 nan 0.000 0.401 188 D N 1.274 121.562 120.400 -0.187 0.000 2.454 188 D HA 0.111 4.751 4.640 -0.000 0.000 0.225 188 D C -0.225 176.024 176.300 -0.085 0.000 1.081 188 D CA -0.411 53.535 54.000 -0.090 0.000 0.864 188 D CB 0.017 40.812 40.800 -0.009 0.000 1.040 188 D HN 0.271 nan 8.370 nan 0.000 0.517 189 Y N 1.282 121.617 120.300 0.059 0.000 2.546 189 Y HA 0.054 4.604 4.550 -0.000 0.000 0.287 189 Y C 1.215 177.177 175.900 0.103 0.000 1.158 189 Y CA 0.213 58.367 58.100 0.089 0.000 1.307 189 Y CB 0.003 38.460 38.460 -0.005 0.000 1.036 189 Y HN 0.217 nan 8.280 nan 0.000 0.532 190 T N 0.771 115.438 114.554 0.188 0.000 2.822 190 T HA 0.218 4.568 4.350 -0.000 0.000 0.288 190 T C 1.315 176.091 174.700 0.128 0.000 0.991 190 T CA 1.145 63.325 62.100 0.132 0.000 1.176 190 T CB -0.060 68.859 68.868 0.085 0.000 0.951 190 T HN 0.681 nan 8.240 nan 0.000 0.526 191 G N 2.412 111.283 108.800 0.119 0.000 2.166 191 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.260 191 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.260 191 G C 0.164 175.138 174.900 0.123 0.000 0.986 191 G CA 0.253 45.414 45.100 0.102 0.000 0.683 191 G HN 0.603 nan 8.290 nan 0.000 0.527 192 K N 0.838 121.350 120.400 0.187 0.000 2.098 192 K HA 0.562 4.882 4.320 -0.000 0.000 0.258 192 K C -0.240 176.509 176.600 0.250 0.000 0.973 192 K CA -0.796 55.631 56.287 0.232 0.000 0.898 192 K CB 0.753 33.481 32.500 0.381 0.000 1.057 192 K HN 0.090 nan 8.250 nan 0.000 0.447 193 D N 1.161 121.704 120.400 0.237 0.000 2.249 193 D HA 0.267 4.907 4.640 -0.000 0.000 0.246 193 D C -0.764 175.804 176.300 0.447 0.000 1.114 193 D CA -0.218 53.952 54.000 0.283 0.000 0.854 193 D CB 1.165 42.064 40.800 0.165 0.000 1.132 193 D HN 0.002 nan 8.370 nan 0.000 0.461 194 V N 2.931 123.099 119.914 0.423 0.000 2.656 194 V HA 0.351 4.471 4.120 -0.000 0.000 0.307 194 V C -0.416 175.751 176.094 0.122 0.000 1.051 194 V CA -0.975 61.529 62.300 0.340 0.000 0.893 194 V CB 2.145 34.136 31.823 0.280 0.000 0.999 194 V HN 0.300 nan 8.190 nan 0.000 0.426 195 L N 6.010 127.134 121.223 -0.165 0.000 2.313 195 L HA 0.697 5.037 4.340 -0.000 0.000 0.283 195 L C -0.716 176.082 176.870 -0.120 0.000 1.013 195 L CA 0.083 54.683 54.840 -0.399 0.000 0.816 195 L CB 1.180 42.645 42.059 -0.990 0.000 1.236 195 L HN 0.566 nan 8.230 nan 0.000 0.419 196 I N 6.082 126.616 120.570 -0.060 0.000 2.406 196 I HA 0.339 4.509 4.170 -0.000 0.000 0.290 196 I C -0.806 175.303 176.117 -0.013 0.000 0.999 196 I CA -0.648 60.641 61.300 -0.018 0.000 1.124 196 I CB 1.672 39.666 38.000 -0.010 0.000 1.289 196 I HN 0.456 nan 8.210 nan 0.000 0.441 197 L N 6.353 127.575 121.223 -0.002 0.000 2.276 197 L HA 0.611 4.951 4.340 -0.000 0.000 0.286 197 L C 1.139 178.004 176.870 -0.009 0.000 1.061 197 L CA 0.015 54.853 54.840 -0.002 0.000 0.807 197 L CB 0.742 42.810 42.059 0.014 0.000 1.177 197 L HN 0.977 nan 8.230 nan 0.000 0.429 198 G N 2.484 111.270 108.800 -0.023 0.000 2.609 198 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.288 198 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.288 198 G C 0.728 175.612 174.900 -0.027 0.000 1.211 198 G CA 0.133 45.214 45.100 -0.032 0.000 0.963 198 G HN 1.508 nan 8.290 nan 0.000 0.541 199 G N 0.170 108.956 108.800 -0.023 0.000 2.390 199 G HA2 0.149 4.109 3.960 -0.000 0.000 0.299 199 G HA3 0.149 4.109 3.960 -0.000 0.000 0.299 199 G C 1.768 176.640 174.900 -0.047 0.000 1.002 199 G CA 1.304 46.386 45.100 -0.030 0.000 0.979 199 G HN 2.300 nan 8.290 nan 0.000 0.513 200 G N 0.075 108.844 108.800 -0.051 0.000 2.625 200 G HA2 0.073 4.033 3.960 -0.000 0.000 0.214 200 G HA3 0.073 4.033 3.960 -0.000 0.000 0.214 200 G C 1.148 176.011 174.900 -0.062 0.000 1.132 200 G CA 1.319 46.388 45.100 -0.051 0.000 0.782 200 G HN 0.780 nan 8.290 nan 0.000 0.538 201 D N -1.698 118.656 120.400 -0.077 0.000 2.349 201 D HA 0.235 4.875 4.640 -0.000 0.000 0.215 201 D C 1.845 178.094 176.300 -0.086 0.000 1.016 201 D CA 0.714 54.661 54.000 -0.087 0.000 0.870 201 D CB -0.284 40.448 40.800 -0.114 0.000 0.917 201 D HN 0.309 nan 8.370 nan 0.000 0.524 202 G N -0.241 108.508 108.800 -0.085 0.000 2.267 202 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.257 202 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.257 202 G C 1.355 176.191 174.900 -0.108 0.000 0.998 202 G CA 0.500 45.541 45.100 -0.099 0.000 0.620 202 G HN 0.673 nan 8.290 nan 0.000 0.529 203 G N 1.015 109.758 108.800 -0.095 0.000 2.631 203 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.219 203 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.219 203 G C 1.770 176.614 174.900 -0.094 0.000 1.214 203 G CA 1.681 46.728 45.100 -0.089 0.000 0.785 203 G HN 0.791 nan 8.290 nan 0.000 0.596 204 I N 0.050 120.572 120.570 -0.080 0.000 2.179 204 I HA -0.131 4.039 4.170 -0.000 0.000 0.242 204 I C 2.627 178.650 176.117 -0.156 0.000 1.088 204 I CA 0.666 61.901 61.300 -0.107 0.000 1.357 204 I CB -0.386 37.570 38.000 -0.073 0.000 1.051 204 I HN 0.161 nan 8.210 nan 0.000 0.409 205 L N 0.712 121.843 121.223 -0.153 0.000 1.989 205 L HA -0.282 4.058 4.340 -0.000 0.000 0.211 205 L C 2.709 179.432 176.870 -0.246 0.000 1.071 205 L CA 1.862 56.576 54.840 -0.211 0.000 0.749 205 L CB -0.764 41.159 42.059 -0.227 0.000 0.890 205 L HN 0.468 nan 8.230 nan 0.000 0.431 206 C N -0.074 119.102 119.300 -0.206 0.000 2.401 206 C HA -0.182 4.278 4.460 -0.000 0.000 0.276 206 C C 2.730 177.626 174.990 -0.156 0.000 1.233 206 C CA 1.438 60.349 59.018 -0.179 0.000 1.753 206 C CB -0.920 26.740 27.740 -0.133 0.000 2.029 206 C HN 0.642 nan 8.230 nan 0.000 0.478 207 E N 0.499 120.608 120.200 -0.153 0.000 2.076 207 E HA -0.027 4.323 4.350 -0.000 0.000 0.190 207 E C 2.169 178.659 176.600 -0.183 0.000 0.979 207 E CA 1.116 57.427 56.400 -0.149 0.000 0.807 207 E CB -0.471 29.143 29.700 -0.144 0.000 0.761 207 E HN 0.699 nan 8.360 nan 0.000 0.454 208 I N 1.121 121.544 120.570 -0.245 0.000 2.286 208 I HA -0.208 3.961 4.170 -0.000 0.000 0.248 208 I C 2.435 178.447 176.117 -0.174 0.000 1.115 208 I CA 0.784 61.900 61.300 -0.307 0.000 1.392 208 I CB -0.477 37.291 38.000 -0.387 0.000 1.065 208 I HN -0.069 nan 8.210 nan 0.000 0.418 209 V N 1.363 121.188 119.914 -0.149 0.000 2.332 209 V HA -0.287 3.833 4.120 -0.000 0.000 0.248 209 V C 2.413 178.480 176.094 -0.045 0.000 1.055 209 V CA 1.780 64.029 62.300 -0.084 0.000 1.038 209 V CB -0.762 30.979 31.823 -0.136 0.000 0.651 209 V HN 0.426 nan 8.190 nan 0.000 0.450 210 K N 0.073 120.435 120.400 -0.063 0.000 2.160 210 K HA -0.155 4.165 4.320 -0.000 0.000 0.206 210 K C 1.612 178.204 176.600 -0.014 0.000 1.047 210 K CA 1.338 57.603 56.287 -0.036 0.000 0.930 210 K CB -0.291 32.181 32.500 -0.047 0.000 0.720 210 K HN 0.434 nan 8.250 nan 0.000 0.450 211 L N 0.530 121.744 121.223 -0.016 0.000 2.629 211 L HA 0.121 4.461 4.340 -0.000 0.000 0.230 211 L C -0.168 176.739 176.870 0.061 0.000 1.151 211 L CA -0.135 54.721 54.840 0.028 0.000 0.924 211 L CB -0.220 41.868 42.059 0.048 0.000 1.137 211 L HN 0.083 nan 8.230 nan 0.000 0.457 212 K N -0.090 120.338 120.400 0.048 0.000 3.372 212 K HA -0.123 4.197 4.320 -0.000 0.000 0.272 212 K C -2.356 174.302 176.600 0.097 0.000 1.037 212 K CA -0.143 56.184 56.287 0.066 0.000 0.777 212 K CB -1.246 31.288 32.500 0.057 0.000 1.347 212 K HN 0.232 nan 8.250 nan 0.000 0.460 213 P HA -0.003 nan 4.420 nan 0.000 0.274 213 P C 0.521 177.896 177.300 0.125 0.000 1.246 213 P CA -0.226 62.964 63.100 0.149 0.000 0.795 213 P CB 0.995 32.783 31.700 0.148 0.000 1.006 214 K N 0.801 121.279 120.400 0.129 0.000 2.002 214 K HA -0.062 4.258 4.320 -0.000 0.000 0.209 214 K C 0.517 177.181 176.600 0.107 0.000 1.048 214 K CA 1.404 57.751 56.287 0.100 0.000 0.930 214 K CB -0.074 32.475 32.500 0.082 0.000 0.714 214 K HN 0.364 nan 8.250 nan 0.000 0.438 215 M N 0.301 119.983 119.600 0.137 0.000 2.365 215 M HA 0.312 4.791 4.480 -0.000 0.000 0.287 215 M C -2.187 174.228 176.300 0.192 0.000 1.154 215 M CA -0.682 54.708 55.300 0.150 0.000 0.941 215 M CB 2.487 35.162 32.600 0.124 0.000 1.704 215 M HN -0.155 nan 8.290 nan 0.000 0.479 216 V N 3.469 123.497 119.914 0.191 0.000 2.444 216 V HA 0.659 4.779 4.120 -0.000 0.000 0.294 216 V C -0.567 175.639 176.094 0.187 0.000 1.022 216 V CA -0.554 61.849 62.300 0.173 0.000 0.850 216 V CB 1.939 33.827 31.823 0.109 0.000 0.992 216 V HN 0.882 nan 8.190 nan 0.000 0.426 217 T N 6.470 121.125 114.554 0.168 0.000 2.756 217 T HA 0.530 4.880 4.350 -0.000 0.000 0.290 217 T C -0.326 174.435 174.700 0.101 0.000 0.985 217 T CA -0.192 62.009 62.100 0.168 0.000 0.955 217 T CB 1.037 70.051 68.868 0.243 0.000 0.930 217 T HN 0.579 nan 8.240 nan 0.000 0.451 218 M N 4.024 123.685 119.600 0.101 0.000 2.268 218 M HA 0.522 5.002 4.480 -0.000 0.000 0.344 218 M C -1.376 174.953 176.300 0.048 0.000 1.106 218 M CA -0.773 54.559 55.300 0.053 0.000 1.010 218 M CB 1.013 33.637 32.600 0.039 0.000 1.649 218 M HN 0.303 nan 8.290 nan 0.000 0.443 219 V N 3.935 123.862 119.914 0.020 0.000 2.284 219 V HA 0.362 4.482 4.120 -0.000 0.000 0.274 219 V C -0.704 175.377 176.094 -0.021 0.000 1.023 219 V CA -0.615 61.688 62.300 0.005 0.000 0.808 219 V CB 0.949 32.769 31.823 -0.006 0.000 1.035 219 V HN 0.801 nan 8.190 nan 0.000 0.445 220 E N 3.360 123.545 120.200 -0.025 0.000 2.171 220 E HA 0.444 4.793 4.350 -0.000 0.000 0.271 220 E C 0.305 176.860 176.600 -0.075 0.000 0.916 220 E CA -0.489 55.882 56.400 -0.048 0.000 0.774 220 E CB 1.874 31.555 29.700 -0.033 0.000 1.128 220 E HN 0.505 nan 8.360 nan 0.000 0.403 221 I N 2.297 122.781 120.570 -0.143 0.000 3.059 221 I HA 0.080 4.250 4.170 -0.000 0.000 0.270 221 I C -0.115 175.856 176.117 -0.243 0.000 1.238 221 I CA 0.558 61.710 61.300 -0.247 0.000 1.478 221 I CB 0.518 38.255 38.000 -0.439 0.000 1.097 221 I HN 0.435 nan 8.210 nan 0.000 0.455 222 D N 0.395 120.715 120.400 -0.134 0.000 2.464 222 D HA 0.074 4.714 4.640 -0.000 0.000 0.243 222 D C 0.762 177.088 176.300 0.044 0.000 1.104 222 D CA -0.223 53.778 54.000 0.002 0.000 0.883 222 D CB 1.653 42.470 40.800 0.028 0.000 1.050 222 D HN 0.066 nan 8.370 nan 0.000 0.524 223 Q N 3.377 123.222 119.800 0.076 0.000 2.112 223 Q HA -0.172 4.168 4.340 -0.000 0.000 0.206 223 Q C 1.617 177.645 176.000 0.046 0.000 0.987 223 Q CA 1.878 57.714 55.803 0.055 0.000 0.858 223 Q CB 0.008 28.787 28.738 0.068 0.000 0.905 223 Q HN 0.614 nan 8.270 nan 0.000 0.420 224 M N -1.192 118.456 119.600 0.080 0.000 2.374 224 M HA -0.107 4.373 4.480 -0.000 0.000 0.264 224 M C 1.795 178.120 176.300 0.041 0.000 1.067 224 M CA 0.640 55.988 55.300 0.080 0.000 1.103 224 M CB 0.112 32.801 32.600 0.148 0.000 1.402 224 M HN 0.089 nan 8.290 nan 0.000 0.444 225 V N 0.431 120.368 119.914 0.039 0.000 2.323 225 V HA -0.219 3.901 4.120 -0.000 0.000 0.244 225 V C 2.348 178.420 176.094 -0.038 0.000 1.041 225 V CA 1.209 63.510 62.300 0.000 0.000 1.025 225 V CB -0.449 31.373 31.823 -0.001 0.000 0.656 225 V HN 0.369 nan 8.190 nan 0.000 0.451 226 I N 0.560 121.114 120.570 -0.027 0.000 2.099 226 I HA -0.237 3.933 4.170 -0.000 0.000 0.239 226 I C 2.370 178.447 176.117 -0.067 0.000 1.066 226 I CA 1.952 63.228 61.300 -0.039 0.000 1.324 226 I CB -1.272 36.717 38.000 -0.018 0.000 1.037 226 I HN 0.358 nan 8.210 nan 0.000 0.401 227 D N 1.007 121.366 120.400 -0.068 0.000 2.123 227 D HA -0.134 4.506 4.640 -0.000 0.000 0.196 227 D C 2.226 178.409 176.300 -0.194 0.000 0.992 227 D CA 1.601 55.537 54.000 -0.106 0.000 0.833 227 D CB -0.626 40.131 40.800 -0.072 0.000 0.954 227 D HN 0.405 nan 8.370 nan 0.000 0.455 228 G N 0.155 108.809 108.800 -0.244 0.000 2.450 228 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.220 228 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.220 228 G C 1.824 176.632 174.900 -0.153 0.000 1.130 228 G CA 1.018 45.915 45.100 -0.339 0.000 0.760 228 G HN 0.336 nan 8.290 nan 0.000 0.557 229 C N -0.578 118.649 119.300 -0.120 0.000 2.519 229 C HA 0.250 4.710 4.460 -0.000 0.000 0.281 229 C C 2.662 177.593 174.990 -0.098 0.000 1.331 229 C CA 0.360 59.330 59.018 -0.081 0.000 1.725 229 C CB -0.460 27.237 27.740 -0.071 0.000 2.079 229 C HN 0.454 nan 8.230 nan 0.000 0.496 230 K N 1.355 121.686 120.400 -0.115 0.000 2.052 230 K HA -0.281 4.039 4.320 -0.000 0.000 0.215 230 K C 2.063 178.557 176.600 -0.178 0.000 1.053 230 K CA 2.000 58.213 56.287 -0.124 0.000 0.934 230 K CB -0.127 32.302 32.500 -0.119 0.000 0.717 230 K HN 0.434 nan 8.250 nan 0.000 0.450 231 K N -0.942 119.284 120.400 -0.290 0.000 1.995 231 K HA -0.090 4.230 4.320 -0.000 0.000 0.207 231 K C 1.468 177.805 176.600 -0.438 0.000 1.041 231 K CA 1.430 57.413 56.287 -0.508 0.000 0.942 231 K CB 0.036 31.984 32.500 -0.920 0.000 0.731 231 K HN 0.108 nan 8.250 nan 0.000 0.439 232 Y N -0.825 119.413 120.300 -0.103 0.000 2.458 232 Y HA 0.247 4.797 4.550 -0.000 0.000 0.256 232 Y C 0.529 176.398 175.900 -0.051 0.000 1.159 232 Y CA 0.021 58.078 58.100 -0.072 0.000 1.261 232 Y CB 0.827 39.239 38.460 -0.080 0.000 1.119 232 Y HN 0.008 nan 8.280 nan 0.000 0.524 233 M N -0.706 118.922 119.600 0.046 0.000 3.002 233 M HA 0.257 4.737 4.480 -0.000 0.000 0.398 233 M C 0.783 177.073 176.300 -0.017 0.000 1.366 233 M CA 0.127 55.437 55.300 0.016 0.000 0.824 233 M CB 0.365 32.959 32.600 -0.011 0.000 1.414 233 M HN 0.188 nan 8.290 nan 0.000 0.501 234 R N 0.468 120.955 120.500 -0.021 0.000 2.241 234 R HA -0.034 4.306 4.340 -0.000 0.000 0.224 234 R C 1.747 178.030 176.300 -0.030 0.000 1.101 234 R CA 0.831 56.909 56.100 -0.037 0.000 0.995 234 R CB 0.103 30.378 30.300 -0.041 0.000 0.870 234 R HN 0.380 nan 8.270 nan 0.000 0.463 235 K N -0.099 120.293 120.400 -0.014 0.000 2.288 235 K HA -0.085 4.235 4.320 -0.000 0.000 0.201 235 K C 2.081 178.665 176.600 -0.028 0.000 1.048 235 K CA 1.500 57.779 56.287 -0.013 0.000 0.956 235 K CB 0.115 32.620 32.500 0.008 0.000 0.746 235 K HN 0.168 nan 8.250 nan 0.000 0.461 236 T N -1.327 113.205 114.554 -0.037 0.000 3.010 236 T HA -0.060 4.289 4.350 -0.000 0.000 0.252 236 T C 2.178 176.837 174.700 -0.068 0.000 1.047 236 T CA 1.000 63.066 62.100 -0.056 0.000 1.140 236 T CB -0.183 68.643 68.868 -0.070 0.000 0.885 236 T HN 0.394 nan 8.240 nan 0.000 0.464 237 C N 0.371 119.630 119.300 -0.068 0.000 2.912 237 C HA 0.746 5.206 4.460 -0.000 0.000 0.274 237 C C 2.077 177.018 174.990 -0.081 0.000 1.248 237 C CA -0.482 58.486 59.018 -0.083 0.000 1.694 237 C CB -1.156 26.533 27.740 -0.084 0.000 2.024 237 C HN 0.852 nan 8.230 nan 0.000 0.605 238 G N 2.963 111.725 108.800 -0.064 0.000 2.611 238 G HA2 -0.388 3.572 3.960 -0.000 0.000 0.301 238 G HA3 -0.388 3.572 3.960 -0.000 0.000 0.301 238 G C 0.408 175.275 174.900 -0.055 0.000 1.233 238 G CA 1.393 46.460 45.100 -0.056 0.000 0.993 238 G HN 0.734 nan 8.290 nan 0.000 0.553 239 D N -0.260 120.110 120.400 -0.049 0.000 2.367 239 D HA 0.206 4.846 4.640 -0.000 0.000 0.207 239 D C 2.258 178.540 176.300 -0.031 0.000 1.034 239 D CA 1.080 55.059 54.000 -0.034 0.000 0.861 239 D CB -0.087 40.703 40.800 -0.017 0.000 0.943 239 D HN 0.609 nan 8.370 nan 0.000 0.515 240 V N 0.302 120.170 119.914 -0.075 0.000 2.439 240 V HA -0.236 3.884 4.120 -0.000 0.000 0.253 240 V C 1.860 177.915 176.094 -0.063 0.000 1.074 240 V CA 1.372 63.587 62.300 -0.141 0.000 1.076 240 V CB -0.316 31.318 31.823 -0.316 0.000 0.664 240 V HN 0.189 nan 8.190 nan 0.000 0.461 241 L N -0.383 120.812 121.223 -0.046 0.000 2.558 241 L HA 0.081 4.421 4.340 -0.000 0.000 0.225 241 L C 1.834 178.715 176.870 0.017 0.000 1.128 241 L CA 1.169 56.004 54.840 -0.008 0.000 0.868 241 L CB -0.789 41.245 42.059 -0.043 0.000 1.006 241 L HN 0.345 nan 8.230 nan 0.000 0.454 242 D N -0.317 120.094 120.400 0.017 0.000 2.218 242 D HA -0.072 4.568 4.640 -0.000 0.000 0.204 242 D C 0.628 176.949 176.300 0.035 0.000 0.976 242 D CA 0.913 54.920 54.000 0.012 0.000 0.853 242 D CB 0.123 40.926 40.800 0.004 0.000 0.939 242 D HN 0.318 nan 8.370 nan 0.000 0.481 243 N N 0.360 119.110 118.700 0.083 0.000 2.399 243 N HA 0.184 4.924 4.740 -0.000 0.000 0.284 243 N C 0.854 176.448 175.510 0.140 0.000 1.025 243 N CA -0.253 52.844 53.050 0.079 0.000 0.885 243 N CB 2.537 41.058 38.487 0.056 0.000 1.339 243 N HN -0.096 nan 8.380 nan 0.000 0.487 244 L N 1.098 122.370 121.223 0.080 0.000 2.349 244 L HA -0.077 4.263 4.340 -0.000 0.000 0.220 244 L C 0.481 177.351 176.870 -0.000 0.000 1.130 244 L CA 1.366 56.264 54.840 0.096 0.000 0.791 244 L CB -0.183 41.905 42.059 0.048 0.000 0.918 244 L HN 0.287 nan 8.230 nan 0.000 0.444 245 K N -0.919 119.382 120.400 -0.164 0.000 2.426 245 K HA 0.627 4.947 4.320 -0.000 0.000 0.251 245 K C -0.280 175.932 176.600 -0.647 0.000 0.941 245 K CA -0.409 55.615 56.287 -0.438 0.000 0.808 245 K CB 2.371 34.740 32.500 -0.219 0.000 1.265 245 K HN -0.043 nan 8.250 nan 0.000 0.432 246 G N 0.117 108.325 108.800 -0.987 0.000 2.866 246 G HA2 0.117 4.077 3.960 -0.000 0.000 0.289 246 G HA3 0.117 4.077 3.960 -0.000 0.000 0.289 246 G C -0.486 174.230 174.900 -0.307 0.000 1.396 246 G CA -0.429 44.299 45.100 -0.621 0.000 0.848 246 G HN 0.590 nan 8.290 nan 0.000 0.515 247 D N -1.414 118.927 120.400 -0.098 0.000 2.312 247 D HA -0.068 4.572 4.640 -0.000 0.000 0.211 247 D C 2.000 178.302 176.300 0.004 0.000 0.964 247 D CA 1.599 55.577 54.000 -0.037 0.000 0.877 247 D CB 0.109 40.909 40.800 0.000 0.000 0.924 247 D HN 0.460 nan 8.370 nan 0.000 0.515 248 C N -0.895 118.443 119.300 0.064 0.000 3.240 248 C HA 0.536 4.996 4.460 -0.000 0.000 0.271 248 C C -0.412 174.712 174.990 0.224 0.000 1.534 248 C CA -0.947 58.148 59.018 0.129 0.000 1.796 248 C CB -1.654 26.169 27.740 0.138 0.000 2.892 248 C HN 0.198 nan 8.230 nan 0.000 0.566 249 Y N 0.043 120.363 120.300 0.033 0.000 2.552 249 Y HA 0.691 5.241 4.550 -0.000 0.000 0.337 249 Y C -1.238 174.685 175.900 0.039 0.000 1.094 249 Y CA -1.043 57.079 58.100 0.036 0.000 1.028 249 Y CB 0.648 39.118 38.460 0.018 0.000 1.321 249 Y HN 0.427 nan 8.280 nan 0.000 0.456 250 Q N 2.306 122.184 119.800 0.130 0.000 2.337 250 Q HA 0.759 5.099 4.340 -0.000 0.000 0.270 250 Q C -1.843 174.260 176.000 0.171 0.000 1.043 250 Q CA -1.259 54.590 55.803 0.077 0.000 0.794 250 Q CB 2.920 31.692 28.738 0.057 0.000 1.281 250 Q HN 0.593 nan 8.270 nan 0.000 0.446 251 V N 4.237 124.248 119.914 0.163 0.000 2.407 251 V HA 0.340 4.460 4.120 -0.000 0.000 0.278 251 V C -0.169 175.975 176.094 0.083 0.000 1.037 251 V CA -0.569 61.809 62.300 0.130 0.000 0.900 251 V CB 0.988 32.890 31.823 0.131 0.000 0.983 251 V HN 0.708 nan 8.190 nan 0.000 0.459 252 L N 5.638 126.903 121.223 0.070 0.000 2.296 252 L HA 0.512 4.852 4.340 -0.000 0.000 0.286 252 L C -0.461 176.425 176.870 0.027 0.000 1.023 252 L CA -0.691 54.179 54.840 0.050 0.000 0.812 252 L CB 1.773 43.866 42.059 0.057 0.000 1.223 252 L HN 0.439 nan 8.230 nan 0.000 0.421 253 I N 3.964 124.548 120.570 0.023 0.000 2.206 253 I HA 0.217 4.387 4.170 -0.000 0.000 0.292 253 I C 0.326 176.447 176.117 0.006 0.000 1.156 253 I CA 0.155 61.464 61.300 0.013 0.000 1.356 253 I CB -0.833 37.183 38.000 0.027 0.000 1.494 253 I HN 0.740 nan 8.210 nan 0.000 0.601 254 E N 1.901 122.092 120.200 -0.016 0.000 2.437 254 E HA 0.284 4.634 4.350 -0.000 0.000 0.280 254 E C -1.261 175.304 176.600 -0.059 0.000 1.044 254 E CA -0.931 55.453 56.400 -0.026 0.000 0.826 254 E CB 1.318 31.009 29.700 -0.015 0.000 1.358 254 E HN 0.051 nan 8.360 nan 0.000 0.459 255 D N 0.758 121.123 120.400 -0.058 0.000 2.458 255 D HA -0.022 4.618 4.640 -0.000 0.000 0.243 255 D C 1.157 177.430 176.300 -0.045 0.000 1.146 255 D CA -0.233 53.731 54.000 -0.060 0.000 0.877 255 D CB 1.060 41.847 40.800 -0.021 0.000 1.176 255 D HN 0.672 nan 8.370 nan 0.000 0.461 256 C N 4.341 123.616 119.300 -0.042 0.000 2.432 256 C HA -0.022 4.438 4.460 -0.000 0.000 0.282 256 C C 2.450 177.424 174.990 -0.027 0.000 1.388 256 C CA -0.383 58.610 59.018 -0.042 0.000 1.777 256 C CB -0.949 26.772 27.740 -0.033 0.000 1.882 256 C HN 0.629 nan 8.230 nan 0.000 0.520 257 I N 2.891 123.471 120.570 0.017 0.000 2.133 257 I HA -0.038 4.132 4.170 -0.000 0.000 0.238 257 I C 0.142 176.263 176.117 0.008 0.000 1.074 257 I CA 1.298 62.629 61.300 0.051 0.000 1.342 257 I CB -2.677 35.408 38.000 0.141 0.000 1.053 257 I HN 0.213 nan 8.210 nan 0.000 0.404 258 P HA -0.091 nan 4.420 nan 0.000 0.218 258 P C 2.151 179.396 177.300 -0.093 0.000 1.148 258 P CA 1.265 64.345 63.100 -0.033 0.000 0.822 258 P CB -0.149 31.536 31.700 -0.025 0.000 0.784 259 V N -0.069 119.757 119.914 -0.147 0.000 2.307 259 V HA -0.218 3.902 4.120 -0.000 0.000 0.245 259 V C 2.750 178.605 176.094 -0.398 0.000 1.045 259 V CA 1.492 63.587 62.300 -0.342 0.000 1.024 259 V CB -1.461 30.137 31.823 -0.376 0.000 0.651 259 V HN 0.000 nan 8.190 nan 0.000 0.449 260 L N -0.329 120.796 121.223 -0.163 0.000 2.013 260 L HA -0.265 4.075 4.340 -0.000 0.000 0.212 260 L C 2.672 179.563 176.870 0.035 0.000 1.073 260 L CA 2.017 56.853 54.840 -0.007 0.000 0.753 260 L CB -0.572 41.513 42.059 0.044 0.000 0.890 260 L HN 0.286 nan 8.230 nan 0.000 0.432 261 K N -0.621 119.782 120.400 0.004 0.000 2.026 261 K HA -0.229 4.091 4.320 -0.000 0.000 0.208 261 K C 2.185 178.802 176.600 0.029 0.000 1.048 261 K CA 1.448 57.746 56.287 0.019 0.000 0.929 261 K CB -0.271 32.234 32.500 0.009 0.000 0.713 261 K HN 0.175 nan 8.250 nan 0.000 0.439 262 R N 0.202 120.696 120.500 -0.011 0.000 2.094 262 R HA -0.212 4.128 4.340 -0.000 0.000 0.239 262 R C 2.019 178.409 176.300 0.150 0.000 1.137 262 R CA 1.798 57.909 56.100 0.019 0.000 0.943 262 R CB -0.342 29.924 30.300 -0.057 0.000 0.850 262 R HN 0.195 nan 8.270 nan 0.000 0.433 263 Y N 0.217 120.569 120.300 0.086 0.000 2.207 263 Y HA -0.117 4.433 4.550 -0.000 0.000 0.287 263 Y C 2.442 178.389 175.900 0.079 0.000 1.156 263 Y CA 0.759 58.928 58.100 0.114 0.000 1.182 263 Y CB -1.001 37.595 38.460 0.227 0.000 0.979 263 Y HN 0.285 nan 8.280 nan 0.000 0.521 264 A N 0.110 123.065 122.820 0.224 0.000 1.898 264 A HA -0.200 4.120 4.320 -0.000 0.000 0.216 264 A C 2.363 179.983 177.584 0.061 0.000 1.181 264 A CA 1.722 53.825 52.037 0.109 0.000 0.620 264 A CB -0.650 18.383 19.000 0.055 0.000 0.819 264 A HN 0.424 nan 8.150 nan 0.000 0.442 265 K N 0.817 121.254 120.400 0.062 0.000 2.044 265 K HA -0.234 4.085 4.320 -0.000 0.000 0.210 265 K C 1.737 178.364 176.600 0.045 0.000 1.049 265 K CA 1.992 58.303 56.287 0.040 0.000 0.927 265 K CB -0.299 32.224 32.500 0.039 0.000 0.713 265 K HN 0.698 nan 8.250 nan 0.000 0.443 266 E N -0.731 119.514 120.200 0.076 0.000 2.502 266 E HA 0.052 4.402 4.350 -0.000 0.000 0.194 266 E C 0.771 177.386 176.600 0.024 0.000 1.062 266 E CA 0.483 56.916 56.400 0.054 0.000 0.867 266 E CB 0.161 29.906 29.700 0.075 0.000 0.888 266 E HN 0.528 nan 8.360 nan 0.000 0.510 267 G N 2.220 111.036 108.800 0.026 0.000 2.153 267 G HA2 -0.383 3.576 3.960 -0.000 0.000 0.252 267 G HA3 -0.383 3.576 3.960 -0.000 0.000 0.252 267 G C 0.249 175.123 174.900 -0.044 0.000 0.994 267 G CA 0.445 45.543 45.100 -0.003 0.000 0.698 267 G HN 0.419 nan 8.290 nan 0.000 0.521 268 R N 0.562 121.025 120.500 -0.062 0.000 2.679 268 R HA 0.534 4.874 4.340 -0.000 0.000 0.268 268 R C 0.189 176.338 176.300 -0.251 0.000 1.044 268 R CA 0.569 56.526 56.100 -0.237 0.000 1.105 268 R CB 0.320 30.396 30.300 -0.372 0.000 0.989 268 R HN 0.447 nan 8.270 nan 0.000 0.447 269 E N 2.168 122.090 120.200 -0.463 0.000 2.366 269 E HA 0.333 4.683 4.350 -0.000 0.000 0.278 269 E C -1.483 174.811 176.600 -0.510 0.000 0.923 269 E CA -0.672 55.552 56.400 -0.293 0.000 0.761 269 E CB 1.579 31.216 29.700 -0.104 0.000 1.231 269 E HN 0.357 nan 8.360 nan 0.000 0.443 270 F N 0.658 120.614 119.950 0.009 0.000 2.577 270 F HA 0.282 4.809 4.527 -0.000 0.000 0.318 270 F C 1.101 176.902 175.800 0.001 0.000 1.065 270 F CA -0.727 57.289 58.000 0.027 0.000 0.929 270 F CB 1.468 40.516 39.000 0.079 0.000 1.237 270 F HN 0.401 nan 8.300 nan 0.000 0.468 271 D N 0.481 120.974 120.400 0.155 0.000 2.183 271 D HA -0.101 4.539 4.640 -0.000 0.000 0.203 271 D C -0.483 175.589 176.300 -0.380 0.000 0.969 271 D CA 1.790 55.704 54.000 -0.143 0.000 0.842 271 D CB 0.149 40.844 40.800 -0.174 0.000 0.957 271 D HN 0.298 nan 8.370 nan 0.000 0.484 272 Y N -0.499 119.963 120.300 0.269 0.000 2.457 272 Y HA 0.392 4.942 4.550 -0.000 0.000 0.343 272 Y C -0.328 175.699 175.900 0.213 0.000 0.994 272 Y CA -0.964 57.289 58.100 0.255 0.000 1.031 272 Y CB 2.221 40.911 38.460 0.385 0.000 1.246 272 Y HN -0.410 nan 8.280 nan 0.000 0.449 273 V N 4.983 125.098 119.914 0.335 0.000 2.448 273 V HA 0.484 4.603 4.120 -0.000 0.000 0.295 273 V C -0.409 175.758 176.094 0.121 0.000 1.025 273 V CA -0.759 61.668 62.300 0.210 0.000 0.859 273 V CB 1.664 33.673 31.823 0.311 0.000 0.988 273 V HN 0.603 nan 8.190 nan 0.000 0.431 274 I N 4.427 125.030 120.570 0.056 0.000 2.411 274 I HA 0.351 4.521 4.170 -0.000 0.000 0.284 274 I C -0.258 175.827 176.117 -0.054 0.000 1.012 274 I CA -0.459 60.846 61.300 0.009 0.000 1.119 274 I CB 1.646 39.710 38.000 0.107 0.000 1.261 274 I HN 0.528 nan 8.210 nan 0.000 0.448 275 N N 5.240 123.833 118.700 -0.180 0.000 2.439 275 N HA 0.054 4.794 4.740 -0.000 0.000 0.243 275 N C -0.558 174.968 175.510 0.027 0.000 1.088 275 N CA 0.090 53.108 53.050 -0.053 0.000 0.940 275 N CB 0.666 39.146 38.487 -0.011 0.000 1.180 275 N HN 0.475 nan 8.380 nan 0.000 0.505 276 D N 3.980 124.410 120.400 0.051 0.000 3.068 276 D HA 0.261 4.901 4.640 -0.000 0.000 0.327 276 D C -0.207 176.122 176.300 0.049 0.000 1.361 276 D CA -0.270 53.791 54.000 0.102 0.000 0.877 276 D CB -0.171 40.697 40.800 0.114 0.000 1.088 276 D HN 0.443 nan 8.370 nan 0.000 0.489 277 L N 0.243 121.482 121.223 0.028 0.000 2.416 277 L HA 0.417 4.757 4.340 -0.000 0.000 0.262 277 L C 1.249 178.112 176.870 -0.012 0.000 1.093 277 L CA -0.953 53.878 54.840 -0.014 0.000 0.801 277 L CB 0.982 43.012 42.059 -0.048 0.000 1.191 277 L HN 0.133 nan 8.230 nan 0.000 0.459 278 T N -1.576 112.956 114.554 -0.037 0.000 2.856 278 T HA 0.028 4.378 4.350 -0.000 0.000 0.329 278 T C 1.196 175.879 174.700 -0.029 0.000 1.094 278 T CA -0.041 62.036 62.100 -0.038 0.000 1.112 278 T CB 0.710 69.553 68.868 -0.041 0.000 1.009 278 T HN 0.690 nan 8.240 nan 0.000 0.550 279 A N 1.757 124.568 122.820 -0.015 0.000 1.883 279 A HA 0.119 4.439 4.320 -0.000 0.000 0.217 279 A C 1.279 178.829 177.584 -0.057 0.000 1.186 279 A CA 1.174 53.208 52.037 -0.005 0.000 0.624 279 A CB -0.671 18.348 19.000 0.032 0.000 0.822 279 A HN 0.800 nan 8.150 nan 0.000 0.444 280 V N 1.766 121.650 119.914 -0.051 0.000 2.318 280 V HA 0.269 4.389 4.120 -0.000 0.000 0.271 280 V C -2.442 173.633 176.094 -0.032 0.000 1.030 280 V CA -1.813 60.457 62.300 -0.051 0.000 0.844 280 V CB 0.735 32.544 31.823 -0.024 0.000 1.015 280 V HN 0.181 nan 8.190 nan 0.000 0.460 281 P HA 0.106 nan 4.420 nan 0.000 0.267 281 P C -0.165 177.198 177.300 0.105 0.000 1.201 281 P CA 0.040 63.085 63.100 -0.092 0.000 0.775 281 P CB 0.552 31.982 31.700 -0.451 0.000 0.854 282 I N 1.073 121.694 120.570 0.085 0.000 2.416 282 I HA 0.109 4.279 4.170 -0.000 0.000 0.288 282 I C 0.867 177.129 176.117 0.241 0.000 1.051 282 I CA 0.329 61.706 61.300 0.128 0.000 1.375 282 I CB 0.577 38.592 38.000 0.025 0.000 1.407 282 I HN 0.245 nan 8.210 nan 0.000 0.516 283 S N 3.404 119.232 115.700 0.214 0.000 2.462 283 S HA 0.264 4.734 4.470 -0.000 0.000 0.294 283 S C 1.048 175.692 174.600 0.073 0.000 1.144 283 S CA -0.371 57.882 58.200 0.088 0.000 1.088 283 S CB 1.253 64.377 63.200 -0.127 0.000 1.009 283 S HN 0.755 nan 8.310 nan 0.000 0.484 284 T N 1.596 116.188 114.554 0.063 0.000 3.055 284 T HA 0.112 4.462 4.350 -0.000 0.000 0.265 284 T C 0.839 175.560 174.700 0.035 0.000 1.111 284 T CA 0.230 62.385 62.100 0.091 0.000 1.118 284 T CB -0.203 68.720 68.868 0.092 0.000 0.909 284 T HN 0.430 nan 8.240 nan 0.000 0.501 285 S N 2.803 118.493 115.700 -0.017 0.000 2.545 285 S HA 0.477 4.947 4.470 -0.000 0.000 0.275 285 S C -1.752 172.827 174.600 -0.035 0.000 1.299 285 S CA -1.171 57.006 58.200 -0.039 0.000 1.048 285 S CB 0.582 63.732 63.200 -0.083 0.000 0.938 285 S HN 0.337 nan 8.310 nan 0.000 0.496 291 T N 1.685 116.216 114.554 -0.037 0.000 2.652 291 T HA -0.097 4.253 4.350 -0.000 0.000 0.267 291 T C 1.293 175.892 174.700 -0.168 0.000 1.039 291 T CA 1.882 63.870 62.100 -0.186 0.000 1.153 291 T CB -0.797 67.757 68.868 -0.523 0.000 0.863 291 T HN 0.599 nan 8.240 nan 0.000 0.428 292 W N 1.446 122.797 121.300 0.085 0.000 2.363 292 W HA 0.014 4.674 4.660 -0.000 0.000 0.296 292 W C 2.664 179.222 176.519 0.063 0.000 1.212 292 W CA 0.574 57.956 57.345 0.061 0.000 1.260 292 W CB -0.243 29.234 29.460 0.027 0.000 1.131 292 W HN 0.260 nan 8.180 nan 0.000 0.530 293 E N 0.308 120.669 120.200 0.268 0.000 2.106 293 E HA -0.226 4.124 4.350 -0.000 0.000 0.192 293 E C 1.896 178.636 176.600 0.233 0.000 0.984 293 E CA 1.220 57.736 56.400 0.193 0.000 0.806 293 E CB -0.836 28.945 29.700 0.135 0.000 0.750 293 E HN 0.151 nan 8.360 nan 0.000 0.458 294 F N 1.041 121.011 119.950 0.033 0.000 2.134 294 F HA -0.082 4.445 4.527 -0.000 0.000 0.299 294 F C 1.811 177.631 175.800 0.034 0.000 1.097 294 F CA 1.170 59.179 58.000 0.015 0.000 1.264 294 F CB -0.542 38.449 39.000 -0.015 0.000 1.001 294 F HN 0.079 nan 8.300 nan 0.000 0.479 295 L N -0.538 120.748 121.223 0.105 0.000 2.093 295 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 295 L C 2.707 179.613 176.870 0.061 0.000 1.085 295 L CA 1.271 56.140 54.840 0.049 0.000 0.755 295 L CB -0.716 41.440 42.059 0.161 0.000 0.904 295 L HN 0.060 nan 8.230 nan 0.000 0.435 296 R N 0.471 121.023 120.500 0.086 0.000 2.081 296 R HA -0.199 4.140 4.340 -0.000 0.000 0.235 296 R C 2.356 178.675 176.300 0.032 0.000 1.131 296 R CA 1.419 57.533 56.100 0.024 0.000 0.960 296 R CB -0.243 30.078 30.300 0.036 0.000 0.856 296 R HN 0.195 nan 8.270 nan 0.000 0.436 297 L N 1.179 122.457 121.223 0.091 0.000 2.017 297 L HA -0.143 4.197 4.340 -0.000 0.000 0.208 297 L C 2.034 178.944 176.870 0.066 0.000 1.073 297 L CA 1.679 56.580 54.840 0.101 0.000 0.745 297 L CB -0.329 41.843 42.059 0.189 0.000 0.894 297 L HN 0.188 nan 8.230 nan 0.000 0.432 298 I N -1.027 119.563 120.570 0.033 0.000 2.226 298 I HA -0.333 3.837 4.170 -0.000 0.000 0.245 298 I C 2.385 178.501 176.117 -0.002 0.000 1.100 298 I CA 1.393 62.694 61.300 0.000 0.000 1.374 298 I CB -0.355 37.598 38.000 -0.078 0.000 1.057 298 I HN 0.266 nan 8.210 nan 0.000 0.413 299 L N 0.050 121.243 121.223 -0.050 0.000 2.046 299 L HA -0.251 4.089 4.340 -0.000 0.000 0.208 299 L C 2.260 179.054 176.870 -0.127 0.000 1.077 299 L CA 1.324 56.053 54.840 -0.185 0.000 0.747 299 L CB -0.575 41.345 42.059 -0.233 0.000 0.896 299 L HN 0.257 nan 8.230 nan 0.000 0.432 300 D N 0.001 120.384 120.400 -0.028 0.000 2.097 300 D HA -0.138 4.502 4.640 -0.000 0.000 0.197 300 D C 2.340 178.684 176.300 0.073 0.000 0.984 300 D CA 1.210 55.246 54.000 0.059 0.000 0.826 300 D CB -0.018 40.825 40.800 0.072 0.000 0.973 300 D HN 0.191 nan 8.370 nan 0.000 0.460 301 L N 0.259 121.509 121.223 0.045 0.000 2.083 301 L HA -0.151 4.189 4.340 -0.000 0.000 0.209 301 L C 2.565 179.489 176.870 0.090 0.000 1.083 301 L CA 0.889 55.762 54.840 0.055 0.000 0.752 301 L CB -0.420 41.675 42.059 0.060 0.000 0.899 301 L HN -0.058 nan 8.230 nan 0.000 0.433 302 S N -0.446 115.296 115.700 0.071 0.000 2.368 302 S HA -0.139 4.331 4.470 -0.000 0.000 0.225 302 S C 2.019 176.686 174.600 0.112 0.000 1.030 302 S CA 1.253 59.520 58.200 0.112 0.000 0.999 302 S CB -0.170 63.083 63.200 0.088 0.000 0.844 302 S HN 0.282 nan 8.310 nan 0.000 0.459 303 M N 1.254 120.888 119.600 0.056 0.000 2.213 303 M HA -0.000 4.480 4.480 -0.000 0.000 0.263 303 M C 1.908 178.362 176.300 0.257 0.000 1.062 303 M CA 1.335 56.718 55.300 0.138 0.000 1.105 303 M CB -1.062 31.618 32.600 0.132 0.000 1.385 303 M HN 0.195 nan 8.290 nan 0.000 0.417 304 K N 0.107 120.626 120.400 0.198 0.000 2.147 304 K HA -0.084 4.236 4.320 -0.000 0.000 0.205 304 K C 1.639 178.317 176.600 0.131 0.000 1.049 304 K CA 1.192 57.525 56.287 0.076 0.000 0.936 304 K CB -0.027 32.422 32.500 -0.084 0.000 0.722 304 K HN 0.388 nan 8.250 nan 0.000 0.446 305 V N -1.103 118.934 119.914 0.205 0.000 3.596 305 V HA 0.218 4.338 4.120 -0.000 0.000 0.289 305 V C 0.086 176.385 176.094 0.342 0.000 1.336 305 V CA -0.448 62.032 62.300 0.299 0.000 1.137 305 V CB -0.244 31.863 31.823 0.473 0.000 0.966 305 V HN -0.022 nan 8.190 nan 0.000 0.428 306 L N 1.984 123.356 121.223 0.249 0.000 2.276 306 L HA 0.467 4.807 4.340 -0.000 0.000 0.286 306 L C 0.496 177.451 176.870 0.143 0.000 1.061 306 L CA -0.349 54.621 54.840 0.216 0.000 0.807 306 L CB 0.967 43.140 42.059 0.190 0.000 1.177 306 L HN 0.168 nan 8.230 nan 0.000 0.429 307 K N 2.473 122.932 120.400 0.099 0.000 2.440 307 K HA -0.082 4.238 4.320 -0.000 0.000 0.270 307 K C 0.796 177.425 176.600 0.049 0.000 0.980 307 K CA 0.161 56.475 56.287 0.045 0.000 0.953 307 K CB 0.729 33.227 32.500 -0.002 0.000 0.925 307 K HN 0.631 nan 8.250 nan 0.000 0.497 308 Q N 1.907 121.733 119.800 0.043 0.000 2.112 308 Q HA -0.219 4.121 4.340 -0.000 0.000 0.206 308 Q C 0.280 176.308 176.000 0.048 0.000 0.987 308 Q CA 1.958 57.791 55.803 0.050 0.000 0.858 308 Q CB 0.158 28.919 28.738 0.038 0.000 0.905 308 Q HN 0.537 nan 8.270 nan 0.000 0.420 309 D N -0.191 120.215 120.400 0.011 0.000 2.388 309 D HA 0.178 4.817 4.640 -0.000 0.000 0.221 309 D C 0.184 176.443 176.300 -0.068 0.000 1.133 309 D CA 0.488 54.478 54.000 -0.015 0.000 0.831 309 D CB 0.149 40.929 40.800 -0.034 0.000 0.962 309 D HN 0.316 nan 8.370 nan 0.000 0.502 310 G N 0.617 109.382 108.800 -0.057 0.000 2.563 310 G HA2 0.387 4.346 3.960 -0.000 0.000 0.283 310 G HA3 0.387 4.346 3.960 -0.000 0.000 0.283 310 G C -0.011 174.847 174.900 -0.070 0.000 1.309 310 G CA -0.350 44.659 45.100 -0.152 0.000 1.022 310 G HN -0.056 nan 8.290 nan 0.000 0.501 311 K N -0.962 119.379 120.400 -0.097 0.000 2.464 311 K HA 0.298 4.617 4.320 -0.000 0.000 0.253 311 K C -1.948 174.676 176.600 0.040 0.000 0.933 311 K CA -0.723 55.565 56.287 0.001 0.000 0.801 311 K CB 2.855 35.270 32.500 -0.141 0.000 1.271 311 K HN 0.530 nan 8.250 nan 0.000 0.430 312 Y N 2.182 122.408 120.300 -0.124 0.000 2.341 312 Y HA 0.479 5.029 4.550 0.000 0.000 0.337 312 Y C -1.437 174.347 175.900 -0.193 0.000 1.014 312 Y CA -0.774 57.295 58.100 -0.051 0.000 1.111 312 Y CB 0.711 39.209 38.460 0.064 0.000 1.194 312 Y HN 0.402 nan 8.280 nan 0.000 0.462 313 F N 3.508 123.374 119.950 -0.139 0.000 2.508 313 F HA 0.673 5.200 4.527 0.000 0.000 0.325 313 F C 0.238 175.852 175.800 -0.310 0.000 1.090 313 F CA -0.612 57.346 58.000 -0.071 0.000 0.945 313 F CB 2.273 41.302 39.000 0.048 0.000 1.156 313 F HN 0.464 nan 8.300 nan 0.000 0.463 314 T N 1.119 115.779 114.554 0.178 0.000 2.792 314 T HA 0.461 4.811 4.350 -0.000 0.000 0.303 314 T C -1.653 173.152 174.700 0.175 0.000 1.310 314 T CA -0.771 61.392 62.100 0.105 0.000 1.007 314 T CB 1.420 70.325 68.868 0.061 0.000 1.335 314 T HN 0.599 nan 8.240 nan 0.000 0.504 315 Q N 1.037 120.849 119.800 0.020 0.000 2.243 315 Q HA 0.678 5.018 4.340 -0.000 0.000 0.252 315 Q C 0.746 176.705 176.000 -0.068 0.000 0.909 315 Q CA -0.196 55.472 55.803 -0.226 0.000 0.922 315 Q CB 1.269 29.952 28.738 -0.091 0.000 1.215 315 Q HN 0.703 nan 8.270 nan 0.000 0.427 316 G N 2.097 110.831 108.800 -0.110 0.000 2.618 316 G HA2 0.137 4.097 3.960 -0.000 0.000 0.222 316 G HA3 0.137 4.097 3.960 -0.000 0.000 0.222 316 G C -0.092 174.620 174.900 -0.313 0.000 1.520 316 G CA 0.248 45.257 45.100 -0.151 0.000 0.930 316 G HN 0.661 nan 8.290 nan 0.000 0.547 317 N N -2.411 115.864 118.700 -0.709 0.000 3.339 317 N HA 0.127 4.867 4.740 -0.000 0.000 0.275 317 N C -0.796 173.566 175.510 -1.913 0.000 1.514 317 N CA -0.147 52.219 53.050 -1.140 0.000 0.879 317 N CB 0.835 39.027 38.487 -0.492 0.000 1.557 317 N HN 0.584 nan 8.380 nan 0.000 0.524 318 C N 0.315 118.619 119.300 -1.660 0.000 2.644 318 C HA 0.358 4.818 4.460 -0.000 0.000 0.417 318 C C 2.357 177.113 174.990 -0.390 0.000 1.304 318 C CA -0.687 57.814 59.018 -0.862 0.000 2.035 318 C CB -0.301 27.271 27.740 -0.280 0.000 2.673 318 C HN 0.484 nan 8.230 nan 0.000 0.602 319 V N 3.059 122.857 119.914 -0.193 0.000 2.439 319 V HA -0.201 3.919 4.120 -0.000 0.000 0.253 319 V C 1.952 178.010 176.094 -0.061 0.000 1.074 319 V CA 2.575 64.818 62.300 -0.094 0.000 1.076 319 V CB -0.662 31.156 31.823 -0.009 0.000 0.664 319 V HN 0.954 nan 8.190 nan 0.000 0.461 320 N N -0.417 118.254 118.700 -0.048 0.000 2.422 320 N HA 0.136 4.876 4.740 -0.000 0.000 0.181 320 N C 0.803 176.299 175.510 -0.022 0.000 1.080 320 N CA 0.339 53.379 53.050 -0.017 0.000 0.893 320 N CB -0.091 38.401 38.487 0.008 0.000 0.973 320 N HN 0.414 nan 8.380 nan 0.000 0.456 321 L N 2.181 123.371 121.223 -0.056 0.000 2.650 321 L HA 0.065 4.405 4.340 -0.000 0.000 0.239 321 L C 1.446 178.308 176.870 -0.013 0.000 1.412 321 L CA -0.086 54.735 54.840 -0.032 0.000 1.219 321 L CB -0.740 41.286 42.059 -0.054 0.000 1.534 321 L HN 0.185 nan 8.230 nan 0.000 0.430 322 T N -3.959 110.592 114.554 -0.004 0.000 2.788 322 T HA -0.244 4.106 4.350 -0.000 0.000 0.268 322 T C 1.547 176.249 174.700 0.004 0.000 1.044 322 T CA 1.191 63.293 62.100 0.003 0.000 1.139 322 T CB 0.034 68.905 68.868 0.006 0.000 0.867 322 T HN 0.500 nan 8.240 nan 0.000 0.454 323 E N 1.532 121.733 120.200 0.003 0.000 2.077 323 E HA -0.112 4.238 4.350 -0.000 0.000 0.193 323 E C 2.508 179.087 176.600 -0.034 0.000 0.989 323 E CA 1.066 57.455 56.400 -0.019 0.000 0.800 323 E CB -0.402 29.295 29.700 -0.004 0.000 0.746 323 E HN 0.633 nan 8.360 nan 0.000 0.452 324 A N 1.206 124.058 122.820 0.054 0.000 1.902 324 A HA -0.159 4.161 4.320 -0.000 0.000 0.217 324 A C 2.242 179.901 177.584 0.125 0.000 1.181 324 A CA 1.105 53.251 52.037 0.181 0.000 0.623 324 A CB -0.724 18.436 19.000 0.267 0.000 0.818 324 A HN 0.300 nan 8.150 nan 0.000 0.443 325 L N -0.673 120.594 121.223 0.074 0.000 2.042 325 L HA -0.202 4.138 4.340 -0.000 0.000 0.210 325 L C 2.957 179.881 176.870 0.089 0.000 1.076 325 L CA 1.668 56.575 54.840 0.112 0.000 0.749 325 L CB -0.394 41.723 42.059 0.097 0.000 0.893 325 L HN 0.519 nan 8.230 nan 0.000 0.432 326 S N -0.157 115.541 115.700 -0.003 0.000 2.357 326 S HA -0.105 4.365 4.470 -0.000 0.000 0.221 326 S C 1.986 176.467 174.600 -0.197 0.000 1.031 326 S CA 0.944 59.106 58.200 -0.063 0.000 0.982 326 S CB -0.158 63.007 63.200 -0.059 0.000 0.853 326 S HN 0.275 nan 8.310 nan 0.000 0.458 327 L N 0.123 121.128 121.223 -0.362 0.000 2.083 327 L HA -0.079 4.261 4.340 -0.000 0.000 0.209 327 L C 2.372 178.868 176.870 -0.622 0.000 1.083 327 L CA 1.726 56.124 54.840 -0.738 0.000 0.752 327 L CB -0.628 40.547 42.059 -1.473 0.000 0.899 327 L HN 0.473 nan 8.230 nan 0.000 0.433 328 Y N 0.963 121.013 120.300 -0.416 0.000 2.145 328 Y HA -0.264 4.286 4.550 0.000 0.000 0.286 328 Y C 2.416 178.151 175.900 -0.276 0.000 1.145 328 Y CA 1.755 59.771 58.100 -0.140 0.000 1.148 328 Y CB -0.133 38.306 38.460 -0.034 0.000 0.981 328 Y HN 0.164 nan 8.280 nan 0.000 0.507 329 E N 0.081 120.075 120.200 -0.343 0.000 2.204 329 E HA -0.220 4.130 4.350 -0.000 0.000 0.195 329 E C 1.960 178.325 176.600 -0.392 0.000 0.990 329 E CA 1.359 57.472 56.400 -0.478 0.000 0.821 329 E CB -0.103 29.454 29.700 -0.237 0.000 0.750 329 E HN 0.653 nan 8.360 nan 0.000 0.477 330 E N 0.326 120.343 120.200 -0.306 0.000 2.153 330 E HA -0.200 4.149 4.350 -0.000 0.000 0.194 330 E C 2.012 178.459 176.600 -0.254 0.000 0.988 330 E CA 0.695 56.950 56.400 -0.241 0.000 0.811 330 E CB 0.098 29.663 29.700 -0.225 0.000 0.746 330 E HN 0.215 nan 8.360 nan 0.000 0.466 331 Q N 0.297 119.902 119.800 -0.325 0.000 2.167 331 Q HA -0.092 4.248 4.340 -0.000 0.000 0.202 331 Q C 2.300 178.111 176.000 -0.315 0.000 0.970 331 Q CA 0.848 56.487 55.803 -0.274 0.000 0.855 331 Q CB -0.298 28.285 28.738 -0.258 0.000 0.911 331 Q HN 0.392 nan 8.270 nan 0.000 0.438 332 L N -0.269 120.685 121.223 -0.448 0.000 2.131 332 L HA -0.082 4.258 4.340 -0.000 0.000 0.210 332 L C 1.885 178.613 176.870 -0.237 0.000 1.092 332 L CA 1.210 55.814 54.840 -0.393 0.000 0.759 332 L CB -0.591 41.152 42.059 -0.527 0.000 0.903 332 L HN 0.237 nan 8.230 nan 0.000 0.435 333 G N -0.489 108.196 108.800 -0.192 0.000 3.314 333 G HA2 0.051 4.011 3.960 -0.000 0.000 0.238 333 G HA3 0.051 4.011 3.960 -0.000 0.000 0.238 333 G C 1.053 175.887 174.900 -0.111 0.000 1.184 333 G CA -0.303 44.722 45.100 -0.125 0.000 0.806 333 G HN 0.287 nan 8.290 nan 0.000 0.536 334 R N -0.270 120.158 120.500 -0.120 0.000 2.659 334 R HA 0.345 4.684 4.340 -0.000 0.000 0.418 334 R C -0.190 176.073 176.300 -0.062 0.000 1.076 334 R CA -0.235 55.816 56.100 -0.081 0.000 1.093 334 R CB 0.494 30.751 30.300 -0.073 0.000 1.400 334 R HN 0.211 nan 8.270 nan 0.000 0.583 335 L N -0.271 120.902 121.223 -0.085 0.000 2.365 335 L HA 0.308 4.648 4.340 -0.000 0.000 0.267 335 L C 1.347 178.192 176.870 -0.040 0.000 1.033 335 L CA -0.971 53.840 54.840 -0.048 0.000 0.802 335 L CB 0.294 42.291 42.059 -0.102 0.000 1.267 335 L HN 0.151 nan 8.230 nan 0.000 0.457 336 Y N 0.214 120.486 120.300 -0.046 0.000 2.421 336 Y HA 0.022 4.571 4.550 -0.000 0.000 0.292 336 Y C 0.783 176.666 175.900 -0.029 0.000 1.136 336 Y CA -0.793 57.289 58.100 -0.030 0.000 1.255 336 Y CB -0.440 38.009 38.460 -0.018 0.000 0.991 336 Y HN 0.517 nan 8.280 nan 0.000 0.552 337 C N 0.733 119.488 119.300 -0.908 0.000 2.634 337 C HA 0.713 5.173 4.460 -0.000 0.000 0.313 337 C C -2.686 172.073 174.990 -0.385 0.000 1.198 337 C CA -2.844 55.751 59.018 -0.706 0.000 1.605 337 C CB 1.764 28.907 27.740 -0.995 0.000 2.196 337 C HN 0.232 nan 8.230 nan 0.000 0.486 338 P HA 0.369 nan 4.420 nan 0.000 0.271 338 P C -0.186 176.999 177.300 -0.192 0.000 1.216 338 P CA 0.354 63.346 63.100 -0.181 0.000 0.776 338 P CB 1.010 32.635 31.700 -0.126 0.000 0.881 339 V N -0.590 119.210 119.914 -0.190 0.000 3.074 339 V HA 0.685 4.805 4.120 -0.000 0.000 0.314 339 V C -0.485 175.435 176.094 -0.290 0.000 1.117 339 V CA -1.004 61.155 62.300 -0.236 0.000 1.014 339 V CB 2.138 33.830 31.823 -0.219 0.000 1.057 339 V HN 0.444 nan 8.190 nan 0.000 0.438 340 E N 0.931 120.777 120.200 -0.591 0.000 2.312 340 E HA 0.815 5.165 4.350 -0.000 0.000 0.267 340 E C -1.559 174.369 176.600 -1.118 0.000 0.894 340 E CA -0.568 55.333 56.400 -0.831 0.000 0.773 340 E CB 2.628 31.754 29.700 -0.958 0.000 1.241 340 E HN 0.800 nan 8.360 nan 0.000 0.432 341 F N -0.691 118.748 119.950 -0.852 0.000 2.668 341 F HA 0.751 5.278 4.527 -0.000 0.000 0.309 341 F C -1.059 174.736 175.800 -0.009 0.000 1.117 341 F CA -0.855 56.904 58.000 -0.403 0.000 0.951 341 F CB 1.278 40.257 39.000 -0.034 0.000 1.323 341 F HN 0.342 nan 8.300 nan 0.000 0.451 342 S N 0.811 116.784 115.700 0.454 0.000 2.595 342 S HA 0.751 5.221 4.470 -0.000 0.000 0.281 342 S C -1.743 173.070 174.600 0.355 0.000 1.117 342 S CA -1.116 57.294 58.200 0.350 0.000 0.873 342 S CB 2.374 65.811 63.200 0.395 0.000 1.108 342 S HN 0.801 nan 8.310 nan 0.000 0.477 343 K N 1.073 121.575 120.400 0.170 0.000 2.324 343 K HA 0.502 4.822 4.320 -0.000 0.000 0.253 343 K C -1.007 175.619 176.600 0.043 0.000 0.932 343 K CA -0.546 55.737 56.287 -0.005 0.000 0.799 343 K CB 2.040 34.489 32.500 -0.085 0.000 1.154 343 K HN 0.876 nan 8.250 nan 0.000 0.425 344 E N 3.182 123.415 120.200 0.056 0.000 2.266 344 E HA 0.445 4.795 4.350 -0.000 0.000 0.268 344 E C -0.937 175.725 176.600 0.103 0.000 0.879 344 E CA -0.836 55.606 56.400 0.070 0.000 0.762 344 E CB 1.504 31.242 29.700 0.064 0.000 1.199 344 E HN 0.372 nan 8.360 nan 0.000 0.422 345 I N 2.227 122.848 120.570 0.084 0.000 2.385 345 I HA 0.413 4.583 4.170 -0.000 0.000 0.294 345 I C -0.703 175.491 176.117 0.128 0.000 0.988 345 I CA -1.060 60.312 61.300 0.119 0.000 1.265 345 I CB 1.631 39.678 38.000 0.077 0.000 1.388 345 I HN 0.366 nan 8.210 nan 0.000 0.480 346 V N 4.783 124.821 119.914 0.207 0.000 2.888 346 V HA 0.226 4.346 4.120 -0.000 0.000 0.309 346 V C -0.860 175.343 176.094 0.181 0.000 1.114 346 V CA -0.762 61.623 62.300 0.141 0.000 0.940 346 V CB 2.116 33.962 31.823 0.039 0.000 1.021 346 V HN 0.872 nan 8.190 nan 0.000 0.426 347 C N 5.136 124.487 119.300 0.085 0.000 2.223 347 C HA 0.676 5.135 4.460 -0.000 0.000 0.324 347 C C 0.046 175.041 174.990 0.010 0.000 1.196 347 C CA -0.224 58.842 59.018 0.079 0.000 1.628 347 C CB -0.573 27.201 27.740 0.057 0.000 2.229 347 C HN 0.678 nan 8.230 nan 0.000 0.486 348 V N 10.611 130.512 119.914 -0.022 0.000 2.348 348 V HA 0.247 4.367 4.120 -0.000 0.000 0.270 348 V C -1.217 174.747 176.094 -0.216 0.000 1.037 348 V CA -1.069 61.091 62.300 -0.233 0.000 0.872 348 V CB 1.230 32.652 31.823 -0.669 0.000 1.002 348 V HN 0.705 nan 8.190 nan 0.000 0.464 349 P HA -0.272 nan 4.420 nan 0.000 0.221 349 P C 1.822 178.839 177.300 -0.473 0.000 1.160 349 P CA 2.256 65.295 63.100 -0.101 0.000 0.933 349 P CB 0.095 31.825 31.700 0.049 0.000 0.793 350 S N -3.302 111.901 115.700 -0.830 0.000 2.561 350 S HA -0.099 4.371 4.470 -0.000 0.000 0.225 350 S C 1.758 176.283 174.600 -0.125 0.000 0.977 350 S CA 0.322 57.877 58.200 -1.075 0.000 0.926 350 S CB -1.150 61.595 63.200 -0.757 0.000 0.769 350 S HN -0.001 nan 8.310 nan 0.000 0.533 351 Y N 1.578 121.746 120.300 -0.221 0.000 2.263 351 Y HA 0.296 4.846 4.550 -0.000 0.000 0.292 351 Y C 1.482 177.414 175.900 0.053 0.000 1.130 351 Y CA -0.414 57.643 58.100 -0.072 0.000 1.179 351 Y CB -0.603 37.809 38.460 -0.079 0.000 0.998 351 Y HN 0.215 nan 8.280 nan 0.000 0.532 352 L N 1.349 122.681 121.223 0.181 0.000 3.865 352 L HA -0.275 4.065 4.340 -0.000 0.000 0.408 352 L C -0.419 176.556 176.870 0.174 0.000 1.209 352 L CA 1.002 55.918 54.840 0.126 0.000 0.940 352 L CB -2.379 39.701 42.059 0.035 0.000 1.971 352 L HN 0.383 nan 8.230 nan 0.000 0.899 353 E N -1.227 119.124 120.200 0.251 0.000 2.422 353 E HA 0.549 4.899 4.350 -0.000 0.000 0.289 353 E C -0.644 176.177 176.600 0.368 0.000 0.985 353 E CA -1.131 55.434 56.400 0.275 0.000 0.812 353 E CB 1.129 31.008 29.700 0.297 0.000 1.226 353 E HN 0.127 nan 8.360 nan 0.000 0.419 354 L N 1.985 123.373 121.223 0.276 0.000 2.461 354 L HA 0.319 4.658 4.340 -0.000 0.000 0.272 354 L C -0.045 177.062 176.870 0.395 0.000 1.197 354 L CA -0.047 54.968 54.840 0.292 0.000 0.836 354 L CB 0.424 42.588 42.059 0.175 0.000 1.105 354 L HN 0.467 nan 8.230 nan 0.000 0.477 355 W N 2.669 124.083 121.300 0.190 0.000 2.936 355 W HA 0.545 5.205 4.660 -0.000 0.000 0.338 355 W C -1.473 175.134 176.519 0.147 0.000 1.121 355 W CA -0.628 56.821 57.345 0.173 0.000 1.209 355 W CB 2.049 31.689 29.460 0.300 0.000 1.420 355 W HN 0.048 nan 8.180 nan 0.000 0.516 356 V N 5.054 124.869 119.914 -0.165 0.000 2.427 356 V HA 0.411 4.531 4.120 -0.000 0.000 0.286 356 V C -0.703 175.298 176.094 -0.155 0.000 1.034 356 V CA -0.391 61.845 62.300 -0.106 0.000 0.893 356 V CB 1.247 32.921 31.823 -0.248 0.000 0.982 356 V HN 0.299 nan 8.190 nan 0.000 0.452 357 F N 3.288 123.214 119.950 -0.040 0.000 2.493 357 F HA 0.600 5.127 4.527 -0.000 0.000 0.329 357 F C -0.286 175.522 175.800 0.014 0.000 1.126 357 F CA -0.561 57.468 58.000 0.048 0.000 0.937 357 F CB 1.581 40.595 39.000 0.023 0.000 1.146 357 F HN 0.361 nan 8.300 nan 0.000 0.442 358 Y N 1.005 121.493 120.300 0.313 0.000 2.352 358 Y HA 0.519 5.069 4.550 -0.000 0.000 0.326 358 Y C 0.343 176.526 175.900 0.473 0.000 1.166 358 Y CA -0.476 57.844 58.100 0.367 0.000 1.182 358 Y CB 1.854 40.509 38.460 0.326 0.000 1.216 358 Y HN 0.388 nan 8.280 nan 0.000 0.474 359 T N 3.107 118.051 114.554 0.650 0.000 2.841 359 T HA 0.618 4.968 4.350 -0.000 0.000 0.285 359 T C -1.127 173.941 174.700 0.614 0.000 0.991 359 T CA -0.646 61.805 62.100 0.585 0.000 0.966 359 T CB 0.894 70.138 68.868 0.626 0.000 0.962 359 T HN 0.321 nan 8.240 nan 0.000 0.438 360 V N 3.900 124.114 119.914 0.499 0.000 2.789 360 V HA 0.855 4.975 4.120 -0.000 0.000 0.311 360 V C -1.165 175.153 176.094 0.373 0.000 1.073 360 V CA -1.052 61.459 62.300 0.351 0.000 0.921 360 V CB 1.801 33.786 31.823 0.270 0.000 1.009 360 V HN 1.033 nan 8.190 nan 0.000 0.426 361 W N 2.034 123.390 121.300 0.093 0.000 3.074 361 W HA 0.741 5.401 4.660 -0.000 0.000 0.332 361 W C -1.282 175.244 176.519 0.012 0.000 1.253 361 W CA -1.221 56.145 57.345 0.035 0.000 1.180 361 W CB 1.151 30.622 29.460 0.020 0.000 1.445 361 W HN 0.339 nan 8.180 nan 0.000 0.573 362 K N 2.630 123.146 120.400 0.193 0.000 2.297 362 K HA 0.139 4.459 4.320 -0.000 0.000 0.286 362 K C 0.110 176.768 176.600 0.096 0.000 1.053 362 K CA -0.673 55.642 56.287 0.047 0.000 0.940 362 K CB 1.156 33.680 32.500 0.041 0.000 1.019 362 K HN 0.425 nan 8.250 nan 0.000 0.475 363 K N 2.179 122.560 120.400 -0.032 0.000 2.448 363 K HA 0.021 4.341 4.320 -0.000 0.000 0.278 363 K C -0.275 176.348 176.600 0.038 0.000 1.009 363 K CA -0.226 56.068 56.287 0.011 0.000 0.995 363 K CB 0.530 32.997 32.500 -0.056 0.000 0.917 363 K HN 0.719 nan 8.250 nan 0.000 0.481 364 A N 4.546 127.407 122.820 0.068 0.000 2.584 364 A HA -0.068 4.251 4.320 -0.000 0.000 0.239 364 A C 0.870 178.464 177.584 0.017 0.000 1.043 364 A CA 0.444 52.508 52.037 0.045 0.000 0.756 364 A CB 0.167 19.195 19.000 0.047 0.000 0.963 364 A HN 1.004 nan 8.150 nan 0.000 0.511 365 K N 1.460 121.868 120.400 0.013 0.000 1.973 365 K HA -0.061 4.259 4.320 -0.000 0.000 0.212 365 K C -0.902 175.698 176.600 0.001 0.000 1.047 365 K CA 1.619 57.907 56.287 0.003 0.000 0.937 365 K CB -1.155 31.350 32.500 0.009 0.000 0.721 365 K HN 0.819 nan 8.250 nan 0.000 0.440 366 P HA 0.000 nan 4.420 nan 0.000 0.216 366 P CA 0.000 63.102 63.100 0.004 0.000 0.800 366 P CB 0.000 31.703 31.700 0.006 0.000 0.726